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 2xd6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASETFEFQA EITQLMSLII NTVYSNKEIF LRELISNASD ALDKIRYKSL DATA SEQUENCE SDPKQLETEP DLFIRITPKP EQKVLEIRDS GIGMTKAELI NNLGTIAKSG DATA SEQUENCE TKAFMEALSA GADVSMIGQF GVGFYSLFLV ADRVQVISKS NDDEQYIWES DATA SEQUENCE NAGGSFTVTL DEVNERIGRG TILRLFLKDD QLEYLEEKRI KEVIKRHSEF DATA SEQUENCE VAYPIQLVVT KEVE 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 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 A N 3.191 126.026 122.820 0.026 0.000 2.362 2 A HA 0.734 5.106 4.320 0.086 0.000 0.276 2 A C -0.027 177.581 177.584 0.041 0.000 1.153 2 A CA -0.180 51.871 52.037 0.023 0.000 0.813 2 A CB 0.156 19.164 19.000 0.012 0.000 1.081 2 A HN 0.809 nan 8.150 nan 0.000 0.507 3 S N 1.670 117.387 115.700 0.028 0.000 2.576 3 S HA 0.232 4.754 4.470 0.086 0.000 0.276 3 S C 0.075 174.673 174.600 -0.004 0.000 1.339 3 S CA -0.255 57.968 58.200 0.039 0.000 1.039 3 S CB 0.572 63.782 63.200 0.017 0.000 0.902 3 S HN 0.738 nan 8.310 nan 0.000 0.516 4 E N 0.857 121.064 120.200 0.011 0.000 2.191 4 E HA 0.390 4.792 4.350 0.086 0.000 0.274 4 E C -0.828 175.574 176.600 -0.329 0.000 0.948 4 E CA -0.546 55.751 56.400 -0.172 0.000 0.802 4 E CB 1.567 31.190 29.700 -0.128 0.000 1.137 4 E HN 0.411 nan 8.360 nan 0.000 0.397 5 T N 2.632 116.842 114.554 -0.573 0.000 2.824 5 T HA 0.528 4.930 4.350 0.086 0.000 0.280 5 T C -0.878 173.235 174.700 -0.978 0.000 0.995 5 T CA -0.451 61.311 62.100 -0.563 0.000 1.009 5 T CB 0.322 68.984 68.868 -0.342 0.000 0.955 5 T HN 0.208 nan 8.240 nan 0.000 0.452 6 F N 0.858 120.398 119.950 -0.683 0.000 2.588 6 F HA 0.481 5.061 4.527 0.088 0.000 0.314 6 F C 0.378 175.706 175.800 -0.787 0.000 1.069 6 F CA -1.269 56.254 58.000 -0.795 0.000 0.931 6 F CB 1.502 39.822 39.000 -1.134 0.000 1.260 6 F HN 0.284 nan 8.300 nan 0.000 0.465 7 E N 1.343 121.408 120.200 -0.224 0.000 2.231 7 E HA 0.285 4.686 4.350 0.086 0.000 0.277 7 E C -1.005 175.646 176.600 0.085 0.000 0.999 7 E CA -0.541 55.818 56.400 -0.069 0.000 0.827 7 E CB 1.382 31.090 29.700 0.012 0.000 1.101 7 E HN 0.362 nan 8.360 nan 0.000 0.393 8 F N 1.466 121.560 119.950 0.240 0.000 2.459 8 F HA -0.008 4.567 4.527 0.081 0.000 0.346 8 F C 1.638 177.553 175.800 0.193 0.000 1.128 8 F CA 0.092 58.295 58.000 0.338 0.000 1.268 8 F CB 0.672 39.847 39.000 0.292 0.000 1.161 8 F HN 0.116 nan 8.300 nan 0.000 0.583 9 Q N 2.190 122.228 119.800 0.397 0.000 2.304 9 Q HA -0.012 4.380 4.340 0.086 0.000 0.301 9 Q C 0.928 177.039 176.000 0.186 0.000 1.063 9 Q CA 0.374 56.317 55.803 0.232 0.000 0.947 9 Q CB 1.252 30.103 28.738 0.189 0.000 1.201 9 Q HN 0.936 nan 8.270 nan 0.000 0.389 10 A N 4.621 127.510 122.820 0.114 0.000 1.940 10 A HA -0.236 4.136 4.320 0.086 0.000 0.219 10 A C 1.709 179.303 177.584 0.018 0.000 1.176 10 A CA 2.034 54.111 52.037 0.066 0.000 0.631 10 A CB -0.230 18.796 19.000 0.043 0.000 0.814 10 A HN 0.883 nan 8.150 nan 0.000 0.446 11 E N -0.372 119.836 120.200 0.013 0.000 2.204 11 E HA -0.089 4.313 4.350 0.086 0.000 0.194 11 E C 1.753 178.302 176.600 -0.086 0.000 0.989 11 E CA 1.027 57.410 56.400 -0.027 0.000 0.824 11 E CB -0.229 29.465 29.700 -0.010 0.000 0.756 11 E HN 0.740 nan 8.360 nan 0.000 0.477 12 I N 0.325 120.844 120.570 -0.084 0.000 2.252 12 I HA -0.241 3.980 4.170 0.086 0.000 0.245 12 I C 2.132 178.041 176.117 -0.348 0.000 1.102 12 I CA 1.088 62.236 61.300 -0.254 0.000 1.385 12 I CB -0.371 37.558 38.000 -0.118 0.000 1.064 12 I HN 0.099 nan 8.210 nan 0.000 0.414 13 T N 0.473 114.892 114.554 -0.224 0.000 2.720 13 T HA -0.247 4.155 4.350 0.086 0.000 0.268 13 T C 1.857 176.435 174.700 -0.203 0.000 1.037 13 T CA 1.483 63.440 62.100 -0.238 0.000 1.144 13 T CB -0.300 68.526 68.868 -0.070 0.000 0.864 13 T HN 0.435 nan 8.240 nan 0.000 0.444 14 Q N 0.181 119.895 119.800 -0.143 0.000 2.084 14 Q HA -0.032 4.359 4.340 0.086 0.000 0.202 14 Q C 2.378 178.291 176.000 -0.145 0.000 0.978 14 Q CA 1.030 56.761 55.803 -0.121 0.000 0.844 14 Q CB -0.394 28.292 28.738 -0.087 0.000 0.898 14 Q HN 0.330 nan 8.270 nan 0.000 0.426 15 L N 0.534 121.654 121.223 -0.172 0.000 2.017 15 L HA -0.168 4.223 4.340 0.086 0.000 0.208 15 L C 2.141 178.912 176.870 -0.164 0.000 1.073 15 L CA 1.783 56.533 54.840 -0.151 0.000 0.745 15 L CB -0.370 41.584 42.059 -0.174 0.000 0.894 15 L HN 0.234 nan 8.230 nan 0.000 0.432 16 M N -1.557 117.876 119.600 -0.279 0.000 2.149 16 M HA -0.226 4.306 4.480 0.086 0.000 0.261 16 M C 2.498 178.626 176.300 -0.286 0.000 1.064 16 M CA 1.939 57.033 55.300 -0.344 0.000 1.102 16 M CB -0.547 31.689 32.600 -0.607 0.000 1.369 16 M HN 0.395 nan 8.290 nan 0.000 0.408 17 S N 0.602 116.164 115.700 -0.229 0.000 2.355 17 S HA -0.110 4.412 4.470 0.086 0.000 0.222 17 S C 1.749 176.287 174.600 -0.103 0.000 1.031 17 S CA 1.075 59.179 58.200 -0.160 0.000 0.993 17 S CB -0.160 62.963 63.200 -0.129 0.000 0.859 17 S HN 0.232 nan 8.310 nan 0.000 0.453 18 L N 1.600 122.767 121.223 -0.094 0.000 1.997 18 L HA -0.117 4.275 4.340 0.086 0.000 0.216 18 L C 2.179 179.028 176.870 -0.034 0.000 1.074 18 L CA 1.797 56.596 54.840 -0.068 0.000 0.763 18 L CB -0.616 41.393 42.059 -0.084 0.000 0.890 18 L HN 0.406 nan 8.230 nan 0.000 0.434 19 I N -1.523 119.036 120.570 -0.018 0.000 2.286 19 I HA -0.280 3.942 4.170 0.086 0.000 0.245 19 I C 2.381 178.532 176.117 0.056 0.000 1.104 19 I CA 1.167 62.492 61.300 0.042 0.000 1.397 19 I CB -0.188 37.879 38.000 0.111 0.000 1.072 19 I HN 0.197 nan 8.210 nan 0.000 0.417 20 I N 1.009 121.588 120.570 0.015 0.000 2.676 20 I HA -0.208 4.013 4.170 0.086 0.000 0.259 20 I C 1.677 177.811 176.117 0.028 0.000 1.194 20 I CA 1.161 62.486 61.300 0.042 0.000 1.473 20 I CB -0.148 37.836 38.000 -0.026 0.000 1.096 20 I HN 0.328 nan 8.210 nan 0.000 0.443 21 N N -0.077 118.626 118.700 0.006 0.000 2.356 21 N HA -0.008 4.784 4.740 0.086 0.000 0.178 21 N C 0.780 176.308 175.510 0.029 0.000 1.075 21 N CA 0.198 53.254 53.050 0.010 0.000 0.889 21 N CB 0.104 38.584 38.487 -0.012 0.000 0.999 21 N HN 0.144 nan 8.380 nan 0.000 0.464 22 T N 1.099 115.678 114.554 0.042 0.000 2.928 22 T HA 0.081 4.483 4.350 0.086 0.000 0.305 22 T C 1.397 176.156 174.700 0.098 0.000 1.035 22 T CA -0.152 61.989 62.100 0.068 0.000 1.145 22 T CB 0.701 69.619 68.868 0.083 0.000 0.963 22 T HN 0.030 nan 8.240 nan 0.000 0.545 23 V N 4.476 124.445 119.914 0.092 0.000 3.499 23 V HA 0.312 4.484 4.120 0.086 0.000 0.308 23 V C 0.635 176.797 176.094 0.113 0.000 1.319 23 V CA -0.726 61.625 62.300 0.085 0.000 1.194 23 V CB -2.026 29.826 31.823 0.049 0.000 1.072 23 V HN 0.834 nan 8.190 nan 0.000 0.426 24 Y N 0.964 121.284 120.300 0.033 0.000 2.986 24 Y HA 0.009 4.614 4.550 0.093 0.000 0.342 24 Y C 1.944 177.876 175.900 0.054 0.000 1.275 24 Y CA 1.340 59.465 58.100 0.042 0.000 1.527 24 Y CB 1.108 39.598 38.460 0.051 0.000 1.296 24 Y HN 0.240 nan 8.280 nan 0.000 0.628 25 S N 2.814 118.073 115.700 -0.735 0.000 2.406 25 S HA -0.079 4.443 4.470 0.086 0.000 0.224 25 S C 1.070 175.451 174.600 -0.365 0.000 1.030 25 S CA 0.774 58.709 58.200 -0.442 0.000 0.958 25 S CB -0.802 62.182 63.200 -0.361 0.000 0.811 25 S HN 0.872 nan 8.310 nan 0.000 0.489 26 N N 1.252 119.546 118.700 -0.677 0.000 3.322 26 N HA 0.339 5.131 4.740 0.086 0.000 0.290 26 N C 0.637 176.343 175.510 0.327 0.000 1.297 26 N CA -0.353 52.668 53.050 -0.047 0.000 1.167 26 N CB -0.513 38.000 38.487 0.043 0.000 1.434 26 N HN 0.485 nan 8.380 nan 0.000 0.526 27 K N 0.052 120.620 120.400 0.280 0.000 2.280 27 K HA -0.188 4.184 4.320 0.086 0.000 0.202 27 K C 1.857 178.641 176.600 0.308 0.000 1.047 27 K CA 1.549 58.022 56.287 0.309 0.000 0.942 27 K CB 0.222 32.864 32.500 0.237 0.000 0.739 27 K HN 0.865 nan 8.250 nan 0.000 0.457 28 E N 1.621 121.998 120.200 0.296 0.000 2.401 28 E HA -0.190 4.212 4.350 0.086 0.000 0.199 28 E C 1.733 178.329 176.600 -0.007 0.000 1.023 28 E CA 0.951 57.470 56.400 0.198 0.000 0.859 28 E CB -0.628 29.246 29.700 0.289 0.000 0.780 28 E HN 0.510 nan 8.360 nan 0.000 0.523 29 I N -0.307 120.294 120.570 0.052 0.000 2.700 29 I HA -0.144 4.078 4.170 0.086 0.000 0.261 29 I C 2.323 178.364 176.117 -0.127 0.000 1.219 29 I CA 0.839 62.083 61.300 -0.093 0.000 1.463 29 I CB -0.874 37.115 38.000 -0.018 0.000 1.092 29 I HN 0.160 nan 8.210 nan 0.000 0.452 30 F N 0.841 120.714 119.950 -0.130 0.000 2.161 30 F HA -0.157 4.421 4.527 0.084 0.000 0.300 30 F C 1.940 177.652 175.800 -0.147 0.000 1.089 30 F CA 1.323 59.230 58.000 -0.155 0.000 1.282 30 F CB -0.976 37.904 39.000 -0.200 0.000 1.010 30 F HN 0.158 nan 8.300 nan 0.000 0.485 31 L N 1.182 121.541 121.223 -1.441 0.000 2.056 31 L HA -0.048 4.344 4.340 0.086 0.000 0.207 31 L C 2.811 179.425 176.870 -0.427 0.000 1.078 31 L CA 1.661 55.860 54.840 -1.068 0.000 0.749 31 L CB -0.983 40.458 42.059 -1.029 0.000 0.901 31 L HN 0.303 nan 8.230 nan 0.000 0.433 32 R N -0.633 119.677 120.500 -0.317 0.000 2.083 32 R HA -0.177 4.214 4.340 0.086 0.000 0.237 32 R C 2.010 178.241 176.300 -0.116 0.000 1.137 32 R CA 1.630 57.637 56.100 -0.156 0.000 0.951 32 R CB -0.169 30.044 30.300 -0.145 0.000 0.851 32 R HN 0.362 nan 8.270 nan 0.000 0.434 33 E N 0.856 120.980 120.200 -0.125 0.000 2.085 33 E HA -0.193 4.209 4.350 0.086 0.000 0.194 33 E C 2.119 178.685 176.600 -0.057 0.000 0.994 33 E CA 1.199 57.554 56.400 -0.075 0.000 0.801 33 E CB -0.241 29.422 29.700 -0.061 0.000 0.743 33 E HN 0.459 nan 8.360 nan 0.000 0.453 34 L N 0.079 121.258 121.223 -0.075 0.000 2.179 34 L HA -0.026 4.366 4.340 0.086 0.000 0.208 34 L C 2.514 179.357 176.870 -0.045 0.000 1.096 34 L CA 0.539 55.356 54.840 -0.038 0.000 0.779 34 L CB -0.308 41.739 42.059 -0.019 0.000 0.922 34 L HN 0.052 nan 8.230 nan 0.000 0.443 35 I N -0.673 119.859 120.570 -0.064 0.000 2.315 35 I HA -0.260 3.962 4.170 0.086 0.000 0.248 35 I C 2.844 178.952 176.117 -0.015 0.000 1.117 35 I CA 1.132 62.410 61.300 -0.036 0.000 1.404 35 I CB -0.133 37.846 38.000 -0.035 0.000 1.071 35 I HN 0.216 nan 8.210 nan 0.000 0.419 36 S N 1.256 116.945 115.700 -0.019 0.000 2.356 36 S HA -0.188 4.334 4.470 0.086 0.000 0.223 36 S C 1.892 176.482 174.600 -0.018 0.000 1.032 36 S CA 1.779 59.976 58.200 -0.005 0.000 1.005 36 S CB -0.266 62.927 63.200 -0.011 0.000 0.867 36 S HN 0.392 nan 8.310 nan 0.000 0.449 37 N N 2.020 120.700 118.700 -0.034 0.000 2.166 37 N HA 0.026 4.818 4.740 0.086 0.000 0.186 37 N C 1.895 177.361 175.510 -0.073 0.000 1.019 37 N CA 1.384 54.401 53.050 -0.054 0.000 0.856 37 N CB -0.984 37.471 38.487 -0.054 0.000 0.993 37 N HN 0.543 nan 8.380 nan 0.000 0.426 38 A N 0.206 122.985 122.820 -0.068 0.000 1.877 38 A HA -0.162 4.210 4.320 0.086 0.000 0.216 38 A C 2.445 179.952 177.584 -0.129 0.000 1.186 38 A CA 2.101 54.075 52.037 -0.104 0.000 0.620 38 A CB -1.128 17.822 19.000 -0.083 0.000 0.822 38 A HN 0.335 nan 8.150 nan 0.000 0.443 39 S N -0.228 115.443 115.700 -0.048 0.000 2.370 39 S HA -0.216 4.306 4.470 0.086 0.000 0.226 39 S C 1.675 176.288 174.600 0.023 0.000 1.033 39 S CA 1.885 60.107 58.200 0.037 0.000 1.011 39 S CB -0.596 62.700 63.200 0.159 0.000 0.852 39 S HN 0.560 nan 8.310 nan 0.000 0.457 40 D N 1.393 121.788 120.400 -0.008 0.000 2.117 40 D HA -0.004 4.688 4.640 0.086 0.000 0.197 40 D C 2.232 178.493 176.300 -0.064 0.000 0.987 40 D CA 1.352 55.338 54.000 -0.023 0.000 0.829 40 D CB -0.722 40.053 40.800 -0.042 0.000 0.961 40 D HN 0.512 nan 8.370 nan 0.000 0.460 41 A N 0.389 123.144 122.820 -0.109 0.000 1.933 41 A HA -0.099 4.273 4.320 0.086 0.000 0.218 41 A C 2.351 179.839 177.584 -0.160 0.000 1.175 41 A CA 0.837 52.793 52.037 -0.134 0.000 0.628 41 A CB -0.686 18.219 19.000 -0.158 0.000 0.814 41 A HN 0.196 nan 8.150 nan 0.000 0.444 42 L N -0.455 120.620 121.223 -0.247 0.000 2.056 42 L HA -0.134 4.258 4.340 0.086 0.000 0.207 42 L C 1.229 178.023 176.870 -0.126 0.000 1.078 42 L CA 0.058 54.676 54.840 -0.370 0.000 0.749 42 L CB -0.054 41.420 42.059 -0.974 0.000 0.901 42 L HN -0.388 nan 8.230 nan 0.000 0.433 43 D N 0.069 120.483 120.400 0.024 0.000 2.133 43 D HA -0.101 4.591 4.640 0.086 0.000 0.195 43 D C 1.494 177.848 176.300 0.090 0.000 0.997 43 D CA 1.108 55.189 54.000 0.136 0.000 0.840 43 D CB 0.196 41.060 40.800 0.106 0.000 0.947 43 D HN 0.379 nan 8.370 nan 0.000 0.452 44 K N 0.125 120.536 120.400 0.020 0.000 2.025 44 K HA -0.078 4.293 4.320 0.086 0.000 0.207 44 K C 1.963 178.594 176.600 0.052 0.000 1.049 44 K CA 0.198 56.500 56.287 0.025 0.000 0.933 44 K CB 0.090 32.572 32.500 -0.031 0.000 0.714 44 K HN -0.053 nan 8.250 nan 0.000 0.438 45 I N 1.896 122.466 120.570 -0.001 0.000 2.394 45 I HA -0.109 4.112 4.170 0.086 0.000 0.251 45 I C 2.221 178.355 176.117 0.028 0.000 1.136 45 I CA 0.456 61.754 61.300 -0.003 0.000 1.425 45 I CB 0.011 37.980 38.000 -0.052 0.000 1.079 45 I HN -0.094 nan 8.210 nan 0.000 0.425 46 R N 0.116 120.649 120.500 0.055 0.000 2.066 46 R HA -0.230 4.162 4.340 0.086 0.000 0.232 46 R C 2.908 179.258 176.300 0.083 0.000 1.131 46 R CA 1.579 57.726 56.100 0.078 0.000 0.955 46 R CB -0.393 29.990 30.300 0.138 0.000 0.851 46 R HN 0.278 nan 8.270 nan 0.000 0.432 47 Y N 1.017 121.325 120.300 0.013 0.000 2.145 47 Y HA -0.266 4.339 4.550 0.090 0.000 0.286 47 Y C 2.350 178.247 175.900 -0.004 0.000 1.145 47 Y CA 1.195 59.297 58.100 0.005 0.000 1.148 47 Y CB -0.019 38.442 38.460 0.001 0.000 0.981 47 Y HN -0.101 nan 8.280 nan 0.000 0.507 48 K N 0.035 120.526 120.400 0.152 0.000 2.103 48 K HA -0.166 4.206 4.320 0.086 0.000 0.207 48 K C 1.384 177.966 176.600 -0.030 0.000 1.048 48 K CA 1.209 57.533 56.287 0.061 0.000 0.930 48 K CB 0.217 32.752 32.500 0.058 0.000 0.716 48 K HN 0.233 nan 8.250 nan 0.000 0.444 49 S N -0.745 114.937 115.700 -0.030 0.000 2.515 49 S HA -0.071 4.513 4.470 -0.032 -0.133 0.231 49 S C 2.125 176.681 174.600 -0.073 0.000 0.987 49 S CA 0.911 59.087 58.200 -0.039 0.000 0.936 49 S CB -0.181 63.008 63.200 -0.018 0.000 0.766 49 S HN 0.010 8.299 8.310 -0.009 0.016 0.528 50 L N 0.087 121.227 121.223 -0.138 0.000 2.127 50 L HA -0.129 4.263 4.340 0.086 0.000 0.211 50 L C 1.523 178.314 176.870 -0.130 0.000 1.089 50 L CA 1.331 56.069 54.840 -0.170 0.000 0.757 50 L CB -0.417 41.447 42.059 -0.324 0.000 0.899 50 L HN 0.045 nan 8.230 nan 0.000 0.434 51 S N -2.582 113.046 115.700 -0.120 0.000 2.603 51 S HA 0.075 4.597 4.470 0.086 0.000 0.232 51 S C -0.028 174.544 174.600 -0.048 0.000 1.016 51 S CA -0.177 57.976 58.200 -0.079 0.000 0.976 51 S CB 0.421 63.574 63.200 -0.078 0.000 0.921 51 S HN 0.243 nan 8.310 nan 0.000 0.516 52 D N 1.121 121.495 120.400 -0.044 0.000 2.823 52 D HA 0.361 5.052 4.640 0.086 0.000 0.255 52 D C -1.613 174.673 176.300 -0.023 0.000 1.257 52 D CA -1.443 52.541 54.000 -0.026 0.000 0.803 52 D CB 0.694 41.483 40.800 -0.018 0.000 1.384 52 D HN -0.181 nan 8.370 nan 0.000 0.541 53 P HA -0.114 nan 4.420 nan 0.000 0.218 53 P C 0.971 178.265 177.300 -0.010 0.000 1.149 53 P CA 0.882 63.971 63.100 -0.018 0.000 0.817 53 P CB -0.083 31.608 31.700 -0.016 0.000 0.785 54 K N -0.142 120.253 120.400 -0.008 0.000 2.515 54 K HA -0.083 4.289 4.320 0.086 0.000 0.196 54 K C 1.663 178.260 176.600 -0.004 0.000 1.038 54 K CA 0.793 57.078 56.287 -0.004 0.000 0.967 54 K CB -0.533 31.966 32.500 -0.003 0.000 0.780 54 K HN 0.064 nan 8.250 nan 0.000 0.483 55 Q N 0.896 120.692 119.800 -0.006 0.000 2.291 55 Q HA -0.043 4.348 4.340 0.086 0.000 0.206 55 Q C 1.887 177.882 176.000 -0.008 0.000 0.976 55 Q CA 0.993 56.791 55.803 -0.007 0.000 0.875 55 Q CB -0.069 28.664 28.738 -0.009 0.000 0.927 55 Q HN 0.496 nan 8.270 nan 0.000 0.450 56 L N 0.028 121.248 121.223 -0.005 0.000 2.341 56 L HA -0.058 4.333 4.340 0.086 0.000 0.214 56 L C 1.881 178.754 176.870 0.005 0.000 1.115 56 L CA 0.406 55.245 54.840 -0.002 0.000 0.820 56 L CB -0.093 41.968 42.059 0.004 0.000 0.944 56 L HN 0.167 nan 8.230 nan 0.000 0.452 57 E N -0.096 120.107 120.200 0.005 0.000 2.268 57 E HA -0.177 4.225 4.350 0.086 0.000 0.195 57 E C 1.962 178.570 176.600 0.013 0.000 0.995 57 E CA 1.649 58.055 56.400 0.010 0.000 0.836 57 E CB -0.046 29.659 29.700 0.008 0.000 0.763 57 E HN 0.552 nan 8.360 nan 0.000 0.491 58 T N -0.900 113.659 114.554 0.009 0.000 3.007 58 T HA -0.138 4.264 4.350 0.086 0.000 0.270 58 T C 0.744 175.456 174.700 0.019 0.000 1.107 58 T CA 1.027 63.133 62.100 0.011 0.000 1.118 58 T CB 0.097 68.967 68.868 0.004 0.000 0.889 58 T HN -0.007 nan 8.240 nan 0.000 0.506 59 E N 0.569 120.782 120.200 0.021 0.000 2.656 59 E HA 0.271 4.673 4.350 0.086 0.000 0.395 59 E C -2.826 173.801 176.600 0.045 0.000 1.028 59 E CA -1.239 55.187 56.400 0.044 0.000 0.728 59 E CB 0.753 30.474 29.700 0.034 0.000 1.577 59 E HN -0.026 nan 8.360 nan 0.000 0.384 60 P HA 0.062 nan 4.420 nan 0.000 0.226 60 P C -0.434 176.915 177.300 0.081 0.000 1.153 60 P CA 0.490 63.621 63.100 0.052 0.000 0.777 60 P CB 0.274 32.001 31.700 0.045 0.000 0.794 61 D N 0.202 120.685 120.400 0.137 0.000 2.277 61 D HA 0.200 4.891 4.640 0.086 0.000 0.249 61 D C 0.108 176.549 176.300 0.235 0.000 1.134 61 D CA 0.049 54.181 54.000 0.221 0.000 0.863 61 D CB 0.703 41.671 40.800 0.281 0.000 1.143 61 D HN 0.044 nan 8.370 nan 0.000 0.458 62 L N 4.222 125.553 121.223 0.180 0.000 2.262 62 L HA 0.477 4.869 4.340 0.086 0.000 0.288 62 L C -0.471 176.480 176.870 0.136 0.000 1.035 62 L CA -0.804 54.048 54.840 0.020 0.000 0.820 62 L CB -0.255 41.852 42.059 0.079 0.000 1.204 62 L HN 0.302 nan 8.230 nan 0.000 0.424 63 F N 2.073 121.993 119.950 -0.051 0.000 2.686 63 F HA 0.744 5.324 4.527 0.088 0.000 0.311 63 F C -1.241 174.528 175.800 -0.052 0.000 1.128 63 F CA -1.244 56.754 58.000 -0.004 0.000 0.946 63 F CB 1.261 40.268 39.000 0.011 0.000 1.336 63 F HN 0.049 nan 8.300 nan 0.000 0.457 64 I N 2.215 122.918 120.570 0.222 0.000 2.433 64 I HA 0.578 4.800 4.170 0.086 0.000 0.292 64 I C -0.719 175.559 176.117 0.268 0.000 1.001 64 I CA -0.755 60.626 61.300 0.136 0.000 1.119 64 I CB 2.189 40.230 38.000 0.067 0.000 1.289 64 I HN 0.752 nan 8.210 nan 0.000 0.438 65 R N 6.742 127.392 120.500 0.250 0.000 2.574 65 R HA 0.686 5.078 4.340 0.086 0.000 0.288 65 R C -1.832 174.531 176.300 0.105 0.000 1.004 65 R CA -0.560 55.652 56.100 0.188 0.000 0.895 65 R CB 1.783 32.219 30.300 0.227 0.000 1.191 65 R HN 0.610 nan 8.270 nan 0.000 0.444 66 I N 3.130 123.740 120.570 0.067 0.000 2.406 66 I HA 0.316 4.538 4.170 0.086 0.000 0.290 66 I C -0.588 175.553 176.117 0.040 0.000 0.999 66 I CA -0.617 60.713 61.300 0.051 0.000 1.124 66 I CB 2.429 40.455 38.000 0.043 0.000 1.289 66 I HN 0.551 nan 8.210 nan 0.000 0.441 67 T N 6.634 121.209 114.554 0.035 0.000 2.934 67 T HA 0.336 4.738 4.350 0.086 0.000 0.328 67 T C -2.615 172.094 174.700 0.015 0.000 1.068 67 T CA -1.382 60.731 62.100 0.021 0.000 1.018 67 T CB 1.242 70.118 68.868 0.015 0.000 1.009 67 T HN 0.201 nan 8.240 nan 0.000 0.471 68 P HA 0.266 nan 4.420 nan 0.000 0.271 68 P C -0.520 176.780 177.300 0.001 0.000 1.220 68 P CA -0.437 62.675 63.100 0.019 0.000 0.768 68 P CB 0.496 32.215 31.700 0.031 0.000 0.848 69 K N 4.965 125.356 120.400 -0.014 0.000 2.679 69 K HA 0.234 4.606 4.320 0.086 0.000 0.188 69 K C -2.072 174.520 176.600 -0.014 0.000 1.055 69 K CA -1.592 54.683 56.287 -0.020 0.000 1.006 69 K CB 1.177 33.652 32.500 -0.041 0.000 1.317 69 K HN 0.217 nan 8.250 nan 0.000 0.584 70 P HA -0.271 nan 4.420 nan 0.000 0.216 70 P C 1.202 178.508 177.300 0.010 0.000 1.157 70 P CA 1.245 64.349 63.100 0.007 0.000 0.880 70 P CB 0.356 32.061 31.700 0.009 0.000 0.791 71 E N -0.343 119.864 120.200 0.010 0.000 2.118 71 E HA -0.251 4.151 4.350 0.086 0.000 0.195 71 E C 1.576 178.192 176.600 0.026 0.000 0.992 71 E CA 1.192 57.603 56.400 0.018 0.000 0.804 71 E CB -0.208 29.502 29.700 0.017 0.000 0.741 71 E HN 0.250 nan 8.360 nan 0.000 0.458 72 Q N 0.016 119.826 119.800 0.018 0.000 2.403 72 Q HA 0.081 4.473 4.340 0.086 0.000 0.203 72 Q C -0.352 175.667 176.000 0.031 0.000 0.932 72 Q CA 0.215 56.038 55.803 0.032 0.000 0.945 72 Q CB 0.356 29.097 28.738 0.006 0.000 1.045 72 Q HN 0.110 nan 8.270 nan 0.000 0.511 73 K N -0.529 119.880 120.400 0.015 0.000 3.148 73 K HA -0.166 4.206 4.320 0.086 0.000 0.267 73 K C -1.232 175.346 176.600 -0.036 0.000 0.996 73 K CA 0.134 56.431 56.287 0.017 0.000 0.737 73 K CB -1.761 30.773 32.500 0.057 0.000 1.308 73 K HN 0.006 nan 8.250 nan 0.000 0.470 74 V N 0.890 120.744 119.914 -0.101 0.000 2.680 74 V HA 0.595 4.767 4.120 0.086 0.000 0.309 74 V C -0.695 175.327 176.094 -0.120 0.000 1.052 74 V CA -0.976 61.189 62.300 -0.225 0.000 0.908 74 V CB 1.872 33.463 31.823 -0.387 0.000 1.001 74 V HN 0.231 nan 8.190 nan 0.000 0.431 75 L N 4.053 125.209 121.223 -0.113 0.000 2.376 75 L HA 0.617 5.008 4.340 0.086 0.000 0.275 75 L C -0.392 176.456 176.870 -0.037 0.000 0.987 75 L CA 0.143 54.967 54.840 -0.027 0.000 0.828 75 L CB 1.779 43.870 42.059 0.053 0.000 1.249 75 L HN 0.692 nan 8.230 nan 0.000 0.409 76 E N 5.141 125.332 120.200 -0.014 0.000 2.166 76 E HA 0.506 4.908 4.350 0.086 0.000 0.275 76 E C -1.222 175.397 176.600 0.031 0.000 0.941 76 E CA -0.642 55.758 56.400 -0.002 0.000 0.784 76 E CB 2.219 31.915 29.700 -0.006 0.000 1.115 76 E HN 0.415 nan 8.360 nan 0.000 0.399 77 I N 2.895 123.487 120.570 0.036 0.000 2.382 77 I HA 0.291 4.513 4.170 0.086 0.000 0.285 77 I C -0.121 176.015 176.117 0.031 0.000 1.007 77 I CA -0.287 61.036 61.300 0.038 0.000 1.142 77 I CB 1.238 39.257 38.000 0.032 0.000 1.289 77 I HN 0.286 nan 8.210 nan 0.000 0.453 78 R N 4.744 125.273 120.500 0.048 0.000 2.589 78 R HA 0.711 5.103 4.340 0.086 0.000 0.293 78 R C -1.473 174.815 176.300 -0.021 0.000 0.963 78 R CA -0.512 55.613 56.100 0.042 0.000 0.905 78 R CB 1.508 31.881 30.300 0.122 0.000 1.144 78 R HN 0.803 nan 8.270 nan 0.000 0.459 79 D N 0.138 120.451 120.400 -0.146 0.000 2.552 79 D HA 0.179 4.871 4.640 0.086 0.000 0.239 79 D C -0.843 175.163 176.300 -0.489 0.000 1.139 79 D CA -0.844 52.946 54.000 -0.350 0.000 0.914 79 D CB 1.996 42.628 40.800 -0.280 0.000 1.461 79 D HN 0.348 nan 8.370 nan 0.000 0.462 80 S N -0.470 114.776 115.700 -0.758 0.000 2.506 80 S HA 0.498 5.020 4.470 0.086 0.000 0.245 80 S C 0.890 175.267 174.600 -0.373 0.000 1.088 80 S CA -0.591 57.260 58.200 -0.582 0.000 1.099 80 S CB -0.126 62.614 63.200 -0.768 0.000 0.805 80 S HN 0.678 nan 8.310 nan 0.000 0.461 81 G N 1.347 109.954 108.800 -0.322 0.000 2.485 81 G HA2 0.402 4.414 3.960 0.086 0.000 0.260 81 G HA3 0.402 4.414 3.960 0.086 0.000 0.260 81 G C 0.744 175.545 174.900 -0.164 0.000 1.459 81 G CA -0.569 44.384 45.100 -0.246 0.000 1.060 81 G HN 0.420 nan 8.290 nan 0.000 0.546 82 I N -0.244 120.249 120.570 -0.130 0.000 2.493 82 I HA 0.165 4.387 4.170 0.086 0.000 0.254 82 I C 1.411 177.477 176.117 -0.086 0.000 1.160 82 I CA 1.529 62.774 61.300 -0.091 0.000 1.445 82 I CB -0.502 37.455 38.000 -0.072 0.000 1.086 82 I HN 0.946 nan 8.210 nan 0.000 0.433 83 G N 0.960 109.697 108.800 -0.104 0.000 2.855 83 G HA2 -0.260 3.751 3.960 0.086 0.000 0.352 83 G HA3 -0.260 3.751 3.960 0.086 0.000 0.352 83 G C -0.516 174.328 174.900 -0.093 0.000 1.415 83 G CA -0.144 44.901 45.100 -0.091 0.000 0.871 83 G HN 0.270 nan 8.290 nan 0.000 0.543 84 M N 0.965 120.515 119.600 -0.083 0.000 2.386 84 M HA 0.460 4.992 4.480 0.086 0.000 0.293 84 M C 0.770 177.037 176.300 -0.055 0.000 1.120 84 M CA -0.368 54.873 55.300 -0.098 0.000 0.909 84 M CB 2.553 35.055 32.600 -0.163 0.000 1.661 84 M HN 1.089 nan 8.290 nan 0.000 0.452 85 T N -1.686 112.829 114.554 -0.065 0.000 2.726 85 T HA 0.214 4.615 4.350 0.086 0.000 0.294 85 T C 1.029 175.640 174.700 -0.149 0.000 1.013 85 T CA -0.474 61.593 62.100 -0.055 0.000 0.996 85 T CB 1.139 69.972 68.868 -0.058 0.000 1.016 85 T HN 0.845 nan 8.240 nan 0.000 0.529 86 K N 0.335 120.553 120.400 -0.302 0.000 2.044 86 K HA -0.165 4.206 4.320 0.086 0.000 0.210 86 K C 2.444 178.855 176.600 -0.315 0.000 1.049 86 K CA 1.507 57.456 56.287 -0.563 0.000 0.927 86 K CB -0.940 30.959 32.500 -1.003 0.000 0.713 86 K HN 0.731 nan 8.250 nan 0.000 0.443 87 A N 1.065 123.750 122.820 -0.225 0.000 1.972 87 A HA -0.169 4.202 4.320 0.086 0.000 0.219 87 A C 1.797 179.284 177.584 -0.162 0.000 1.169 87 A CA 1.625 53.561 52.037 -0.169 0.000 0.635 87 A CB -0.376 18.558 19.000 -0.110 0.000 0.810 87 A HN 0.507 nan 8.150 nan 0.000 0.446 88 E N -0.225 119.880 120.200 -0.158 0.000 2.107 88 E HA -0.096 4.306 4.350 0.086 0.000 0.191 88 E C 1.908 178.371 176.600 -0.228 0.000 0.982 88 E CA 0.894 57.194 56.400 -0.167 0.000 0.809 88 E CB -0.251 29.360 29.700 -0.148 0.000 0.756 88 E HN 0.621 nan 8.360 nan 0.000 0.459 89 L N 0.731 121.810 121.223 -0.240 0.000 2.012 89 L HA -0.226 4.166 4.340 0.086 0.000 0.210 89 L C 2.453 179.133 176.870 -0.317 0.000 1.073 89 L CA 1.144 55.794 54.840 -0.317 0.000 0.748 89 L CB -0.391 41.570 42.059 -0.164 0.000 0.891 89 L HN 0.165 nan 8.230 nan 0.000 0.431 90 I N -0.166 120.281 120.570 -0.205 0.000 2.163 90 I HA -0.328 3.894 4.170 0.086 0.000 0.243 90 I C 2.361 178.400 176.117 -0.131 0.000 1.085 90 I CA 1.662 62.856 61.300 -0.176 0.000 1.347 90 I CB -0.380 37.384 38.000 -0.394 0.000 1.044 90 I HN 0.363 nan 8.210 nan 0.000 0.408 91 N N 1.116 119.728 118.700 -0.146 0.000 2.092 91 N HA -0.164 4.627 4.740 0.086 0.000 0.189 91 N C 1.589 177.034 175.510 -0.109 0.000 1.040 91 N CA 1.683 54.677 53.050 -0.094 0.000 0.845 91 N CB -0.159 38.275 38.487 -0.089 0.000 1.017 91 N HN 0.120 nan 8.380 nan 0.000 0.426 92 N N -0.225 118.362 118.700 -0.189 0.000 2.244 92 N HA 0.004 4.795 4.740 0.086 0.000 0.183 92 N C 1.176 176.523 175.510 -0.271 0.000 1.016 92 N CA 0.740 53.657 53.050 -0.221 0.000 0.866 92 N CB -0.020 38.290 38.487 -0.295 0.000 0.980 92 N HN 0.349 nan 8.380 nan 0.000 0.430 93 L N -2.070 118.911 121.223 -0.403 0.000 2.609 93 L HA 0.336 4.728 4.340 0.086 0.000 0.230 93 L C 1.617 178.497 176.870 0.017 0.000 1.087 93 L CA 0.319 54.857 54.840 -0.503 0.000 0.874 93 L CB 0.431 41.652 42.059 -1.397 0.000 1.114 93 L HN 0.181 nan 8.230 nan 0.000 0.488 94 G N -0.712 108.074 108.800 -0.023 0.000 2.641 94 G HA2 -0.079 3.932 3.960 0.086 0.000 0.211 94 G HA3 -0.079 3.932 3.960 0.086 0.000 0.211 94 G C 1.307 176.431 174.900 0.374 0.000 1.338 94 G CA 0.866 46.078 45.100 0.187 0.000 0.572 94 G HN 0.151 nan 8.290 nan 0.000 1.023 95 T N -0.608 114.115 114.554 0.281 0.000 3.085 95 T HA 0.381 4.782 4.350 0.086 0.000 0.263 95 T C 1.506 176.304 174.700 0.163 0.000 1.127 95 T CA 1.030 63.273 62.100 0.240 0.000 1.103 95 T CB -0.021 68.958 68.868 0.184 0.000 0.921 95 T HN 0.326 nan 8.240 nan 0.000 0.510 96 I N -0.544 120.106 120.570 0.133 0.000 2.041 96 I HA 0.477 4.699 4.170 0.086 0.000 0.314 96 I C 0.421 176.595 176.117 0.095 0.000 0.431 96 I CA -0.925 60.432 61.300 0.096 0.000 3.271 96 I CB -0.702 37.329 38.000 0.052 0.000 1.549 96 I HN 0.016 nan 8.210 nan 0.000 0.546 97 A N 2.461 125.315 122.820 0.056 0.000 1.600 97 A HA -0.107 4.265 4.320 0.086 0.000 0.269 97 A C 0.178 177.815 177.584 0.087 0.000 1.116 97 A CA 1.180 53.247 52.037 0.050 0.000 1.028 97 A CB -1.044 17.963 19.000 0.013 0.000 1.026 97 A HN 0.373 nan 8.150 nan 0.000 0.277 98 K N 0.974 121.420 120.400 0.077 0.000 2.208 98 K HA 0.698 5.070 4.320 0.086 0.000 0.240 98 K C 0.676 177.324 176.600 0.079 0.000 1.088 98 K CA 0.004 56.340 56.287 0.081 0.000 0.902 98 K CB 1.347 33.890 32.500 0.072 0.000 1.355 98 K HN 1.320 nan 8.250 nan 0.000 0.526 99 S N 1.012 116.759 115.700 0.079 0.000 4.448 99 S HA -0.091 4.431 4.470 0.086 0.000 0.534 99 S C 1.436 176.105 174.600 0.115 0.000 1.024 99 S CA 0.645 58.906 58.200 0.101 0.000 0.994 99 S CB -1.420 61.828 63.200 0.080 0.000 0.900 99 S HN 1.301 nan 8.310 nan 0.000 0.467 100 G N 4.432 113.329 108.800 0.163 0.000 3.366 100 G HA2 -0.490 3.521 3.960 0.086 0.000 0.396 100 G HA3 -0.490 3.521 3.960 0.086 0.000 0.396 100 G C 1.285 176.317 174.900 0.220 0.000 2.116 100 G CA 1.857 47.104 45.100 0.244 0.000 2.396 100 G HN 0.786 nan 8.290 nan 0.000 0.931 101 T N 0.537 115.170 114.554 0.132 0.000 2.597 101 T HA -0.200 4.202 4.350 0.086 0.000 0.267 101 T C 2.280 177.016 174.700 0.060 0.000 1.053 101 T CA 3.065 65.215 62.100 0.082 0.000 1.165 101 T CB -0.422 68.457 68.868 0.018 0.000 0.863 101 T HN 0.536 nan 8.240 nan 0.000 0.427 102 K N 0.974 121.401 120.400 0.044 0.000 2.057 102 K HA 0.135 4.507 4.320 0.086 0.000 0.206 102 K C 2.646 179.243 176.600 -0.005 0.000 1.050 102 K CA 1.218 57.510 56.287 0.009 0.000 0.935 102 K CB -1.058 31.452 32.500 0.017 0.000 0.715 102 K HN 0.469 nan 8.250 nan 0.000 0.439 103 A N -0.338 122.519 122.820 0.061 0.000 1.933 103 A HA -0.019 4.353 4.320 0.086 0.000 0.218 103 A C 2.035 179.516 177.584 -0.172 0.000 1.175 103 A CA 1.769 53.856 52.037 0.084 0.000 0.628 103 A CB -0.761 18.421 19.000 0.304 0.000 0.814 103 A HN 0.633 nan 8.150 nan 0.000 0.444 104 F N 0.398 120.025 119.950 -0.539 0.000 2.146 104 F HA -0.098 4.466 4.527 0.062 0.000 0.298 104 F C 1.480 176.965 175.800 -0.526 0.000 1.096 104 F CA 0.097 57.468 58.000 -1.048 0.000 1.275 104 F CB -0.163 38.391 39.000 -0.743 0.000 1.008 104 F HN -0.536 nan 8.300 nan 0.000 0.480 105 M N 0.723 120.069 119.600 -0.423 0.000 2.159 105 M HA -0.138 4.394 4.480 0.086 0.000 0.263 105 M C 1.770 177.864 176.300 -0.343 0.000 1.063 105 M CA 0.965 56.020 55.300 -0.409 0.000 1.110 105 M CB -0.385 32.092 32.600 -0.204 0.000 1.374 105 M HN 0.070 nan 8.290 nan 0.000 0.411 106 E N 0.468 120.521 120.200 -0.245 0.000 2.077 106 E HA -0.151 4.251 4.350 0.086 0.000 0.193 106 E C 2.103 178.588 176.600 -0.193 0.000 0.989 106 E CA 1.306 57.607 56.400 -0.166 0.000 0.800 106 E CB -0.174 29.478 29.700 -0.081 0.000 0.746 106 E HN 0.503 nan 8.360 nan 0.000 0.452 107 A N 1.168 123.825 122.820 -0.271 0.000 1.902 107 A HA -0.176 4.196 4.320 0.086 0.000 0.217 107 A C 2.184 179.599 177.584 -0.281 0.000 1.181 107 A CA 1.036 52.942 52.037 -0.218 0.000 0.623 107 A CB -0.662 18.208 19.000 -0.217 0.000 0.818 107 A HN 0.147 nan 8.150 nan 0.000 0.443 108 L N -0.391 120.530 121.223 -0.504 0.000 1.989 108 L HA -0.213 4.179 4.340 0.086 0.000 0.211 108 L C 2.893 179.619 176.870 -0.239 0.000 1.071 108 L CA 1.759 56.334 54.840 -0.441 0.000 0.749 108 L CB -0.541 41.146 42.059 -0.621 0.000 0.890 108 L HN 0.363 nan 8.230 nan 0.000 0.431 109 S N -0.210 115.363 115.700 -0.212 0.000 2.402 109 S HA -0.203 4.319 4.470 0.086 0.000 0.233 109 S C 1.952 176.499 174.600 -0.088 0.000 1.030 109 S CA 1.297 59.420 58.200 -0.129 0.000 1.003 109 S CB -0.291 62.842 63.200 -0.113 0.000 0.813 109 S HN 0.535 nan 8.310 nan 0.000 0.477 110 A N 0.002 122.771 122.820 -0.086 0.000 2.167 110 A HA 0.473 4.845 4.320 0.086 0.000 0.214 110 A C 1.667 179.232 177.584 -0.032 0.000 1.151 110 A CA 1.081 53.090 52.037 -0.046 0.000 0.735 110 A CB -0.382 18.600 19.000 -0.031 0.000 0.802 110 A HN 0.843 nan 8.150 nan 0.000 0.467 111 G N -2.605 106.168 108.800 -0.046 0.000 2.227 111 G HA2 0.244 4.255 3.960 0.086 0.000 0.168 111 G HA3 0.244 4.255 3.960 0.086 0.000 0.168 111 G C 0.365 175.264 174.900 -0.002 0.000 1.006 111 G CA 0.010 45.100 45.100 -0.017 0.000 0.684 111 G HN 1.346 nan 8.290 nan 0.000 0.489 112 A N 0.523 123.327 122.820 -0.026 0.000 2.483 112 A HA 0.003 4.375 4.320 0.086 0.000 0.238 112 A C 0.010 177.610 177.584 0.027 0.000 1.070 112 A CA 0.020 52.068 52.037 0.017 0.000 0.770 112 A CB 0.367 19.377 19.000 0.016 0.000 1.008 112 A HN 0.006 nan 8.150 nan 0.000 0.497 113 D N 1.548 122.008 120.400 0.099 0.000 2.389 113 D HA -0.027 4.664 4.640 0.086 0.000 0.247 113 D C 0.428 176.778 176.300 0.082 0.000 1.128 113 D CA -0.219 53.858 54.000 0.128 0.000 0.884 113 D CB 0.817 41.724 40.800 0.178 0.000 1.194 113 D HN -0.244 nan 8.370 nan 0.000 0.441 114 V N 3.724 123.562 119.914 -0.126 0.000 2.568 114 V HA -0.350 3.858 4.120 0.146 0.000 0.253 114 V C 1.595 177.684 176.094 -0.008 0.000 1.072 114 V CA 1.716 63.923 62.300 -0.155 0.000 1.084 114 V CB -0.164 31.170 31.823 -0.816 0.000 0.676 114 V HN 0.203 8.247 8.190 -0.243 0.000 0.469 115 S N -0.972 114.724 115.700 -0.006 0.000 2.507 115 S HA -0.086 4.435 4.470 0.086 0.000 0.235 115 S C 1.675 176.318 174.600 0.072 0.000 0.988 115 S CA 1.015 59.237 58.200 0.037 0.000 0.944 115 S CB -0.741 62.507 63.200 0.080 0.000 0.762 115 S HN 0.205 nan 8.310 nan 0.000 0.526 116 M N 0.698 120.403 119.600 0.176 0.000 2.630 116 M HA 0.192 4.724 4.480 0.086 0.000 0.254 116 M C 1.907 178.311 176.300 0.172 0.000 1.092 116 M CA 0.522 55.970 55.300 0.247 0.000 1.087 116 M CB -0.483 32.381 32.600 0.440 0.000 1.453 116 M HN 0.405 nan 8.290 nan 0.000 0.509 117 I N 0.379 120.870 120.570 -0.131 0.000 2.248 117 I HA -0.246 3.976 4.170 0.086 0.000 0.248 117 I C 2.098 178.031 176.117 -0.308 0.000 1.107 117 I CA 1.638 62.472 61.300 -0.775 0.000 1.373 117 I CB -0.205 37.338 38.000 -0.762 0.000 1.055 117 I HN 0.302 nan 8.210 nan 0.000 0.418 118 G N -0.552 108.173 108.800 -0.126 0.000 2.471 118 G HA2 -0.221 3.791 3.960 0.086 0.000 0.219 118 G HA3 -0.221 3.791 3.960 0.086 0.000 0.219 118 G C 1.465 176.341 174.900 -0.040 0.000 1.125 118 G CA 0.281 45.341 45.100 -0.066 0.000 0.775 118 G HN 0.495 nan 8.290 nan 0.000 0.548 119 Q N -0.958 118.829 119.800 -0.022 0.000 2.378 119 Q HA 0.114 4.506 4.340 0.086 0.000 0.205 119 Q C 1.286 177.144 176.000 -0.238 0.000 0.954 119 Q CA 0.405 56.141 55.803 -0.112 0.000 0.901 119 Q CB -0.001 28.661 28.738 -0.127 0.000 0.981 119 Q HN 0.589 nan 8.270 nan 0.000 0.483 120 F N -0.995 118.904 119.950 -0.086 0.000 2.727 120 F HA 0.254 4.799 4.527 0.029 0.000 0.302 120 F C 1.389 177.154 175.800 -0.058 0.000 1.097 120 F CA 0.474 58.444 58.000 -0.051 0.000 1.330 120 F CB 0.858 39.841 39.000 -0.028 0.000 1.084 120 F HN 0.071 nan 8.300 nan 0.000 0.578 121 G N 0.722 109.553 108.800 0.050 0.000 2.137 121 G HA2 -0.242 3.770 3.960 0.086 0.000 0.237 121 G HA3 -0.242 3.770 3.960 0.086 0.000 0.237 121 G C 0.444 175.380 174.900 0.061 0.000 1.002 121 G CA 0.429 45.546 45.100 0.029 0.000 0.702 121 G HN 0.637 nan 8.290 nan 0.000 0.515 122 V N -2.994 116.952 119.914 0.052 0.000 2.991 122 V HA 0.705 4.876 4.120 0.086 0.000 0.355 122 V C 1.754 177.927 176.094 0.132 0.000 1.384 122 V CA 0.964 63.366 62.300 0.170 0.000 1.171 122 V CB 0.090 32.028 31.823 0.191 0.000 1.190 122 V HN 0.839 nan 8.190 nan 0.000 0.540 123 G N 0.591 109.401 108.800 0.016 0.000 2.448 123 G HA2 -0.258 3.753 3.960 0.086 0.000 0.219 123 G HA3 -0.258 3.753 3.960 0.086 0.000 0.219 123 G C 1.089 175.993 174.900 0.007 0.000 1.127 123 G CA 1.173 46.258 45.100 -0.025 0.000 0.766 123 G HN 0.604 nan 8.290 nan 0.000 0.552 124 F N 1.314 121.163 119.950 -0.167 0.000 2.087 124 F HA -0.214 4.361 4.527 0.080 0.000 0.299 124 F C 2.206 177.833 175.800 -0.288 0.000 1.100 124 F CA 1.333 59.146 58.000 -0.311 0.000 1.226 124 F CB -0.394 38.272 39.000 -0.556 0.000 0.983 124 F HN 0.264 nan 8.300 nan 0.000 0.479 125 Y N 0.371 120.626 120.300 -0.075 0.000 2.639 125 Y HA -0.099 4.502 4.550 0.086 0.000 0.297 125 Y C 2.736 178.617 175.900 -0.032 0.000 1.151 125 Y CA 0.784 58.848 58.100 -0.060 0.000 1.335 125 Y CB -1.025 37.520 38.460 0.140 0.000 0.994 125 Y HN 0.237 nan 8.280 nan 0.000 0.548 126 S N 0.587 116.291 115.700 0.008 0.000 2.507 126 S HA -0.170 4.352 4.470 0.086 0.000 0.235 126 S C 1.786 176.362 174.600 -0.041 0.000 0.988 126 S CA 1.087 59.299 58.200 0.020 0.000 0.944 126 S CB -0.914 62.294 63.200 0.012 0.000 0.762 126 S HN 0.564 nan 8.310 nan 0.000 0.526 127 L N -1.928 119.151 121.223 -0.239 0.000 2.275 127 L HA 0.332 4.724 4.340 0.086 0.000 0.215 127 L C 1.770 178.369 176.870 -0.452 0.000 1.119 127 L CA 1.259 55.860 54.840 -0.397 0.000 0.790 127 L CB -1.398 40.296 42.059 -0.609 0.000 0.919 127 L HN 0.181 nan 8.230 nan 0.000 0.443 128 F N -0.319 119.545 119.950 -0.143 0.000 2.748 128 F HA 0.110 4.686 4.527 0.082 0.000 0.299 128 F C 1.987 177.740 175.800 -0.077 0.000 1.154 128 F CA 0.319 58.265 58.000 -0.089 0.000 1.446 128 F CB -0.278 38.700 39.000 -0.037 0.000 1.112 128 F HN 0.064 nan 8.300 nan 0.000 0.584 129 L N -0.359 120.887 121.223 0.038 0.000 2.083 129 L HA -0.177 4.214 4.340 0.086 0.000 0.209 129 L C 2.122 178.959 176.870 -0.056 0.000 1.083 129 L CA 1.284 56.139 54.840 0.025 0.000 0.752 129 L CB -0.537 41.553 42.059 0.051 0.000 0.899 129 L HN 0.208 nan 8.230 nan 0.000 0.433 130 V N -5.268 114.497 119.914 -0.249 0.000 3.556 130 V HA 0.546 4.718 4.120 0.086 0.000 0.287 130 V C 0.534 176.510 176.094 -0.197 0.000 1.422 130 V CA 0.034 62.163 62.300 -0.285 0.000 1.038 130 V CB 0.084 31.488 31.823 -0.698 0.000 0.850 130 V HN 0.122 nan 8.190 nan 0.000 0.437 131 A N 1.370 124.085 122.820 -0.174 0.000 2.386 131 A HA 0.741 5.113 4.320 0.086 0.000 0.311 131 A C -0.049 177.589 177.584 0.091 0.000 1.068 131 A CA 0.180 52.173 52.037 -0.074 0.000 0.743 131 A CB 1.665 20.559 19.000 -0.178 0.000 1.258 131 A HN 0.395 nan 8.150 nan 0.000 0.429 132 D N 0.180 120.672 120.400 0.153 0.000 2.369 132 D HA 0.199 4.891 4.640 0.086 0.000 0.211 132 D C 0.502 176.962 176.300 0.267 0.000 1.077 132 D CA 0.161 54.298 54.000 0.227 0.000 0.842 132 D CB 0.354 41.231 40.800 0.129 0.000 0.947 132 D HN 0.475 nan 8.370 nan 0.000 0.509 133 R N -0.321 120.317 120.500 0.229 0.000 2.643 133 R HA 0.619 5.011 4.340 0.086 0.000 0.269 133 R C -2.377 174.080 176.300 0.262 0.000 1.037 133 R CA -0.974 55.243 56.100 0.196 0.000 0.894 133 R CB 2.447 32.710 30.300 -0.062 0.000 1.238 133 R HN -0.039 nan 8.270 nan 0.000 0.459 134 V N 3.127 123.202 119.914 0.267 0.000 2.851 134 V HA 0.430 4.602 4.120 0.086 0.000 0.307 134 V C -1.683 174.655 176.094 0.406 0.000 1.129 134 V CA -0.456 62.037 62.300 0.321 0.000 0.932 134 V CB 2.430 34.330 31.823 0.129 0.000 1.024 134 V HN 0.871 nan 8.190 nan 0.000 0.426 135 Q N 4.163 124.233 119.800 0.450 0.000 2.322 135 Q HA 0.646 5.038 4.340 0.086 0.000 0.265 135 Q C -1.267 174.962 176.000 0.383 0.000 0.985 135 Q CA -0.675 55.377 55.803 0.415 0.000 0.849 135 Q CB 2.567 31.534 28.738 0.381 0.000 1.274 135 Q HN 0.643 nan 8.270 nan 0.000 0.449 136 V N 5.022 125.219 119.914 0.471 0.000 2.333 136 V HA 0.372 4.543 4.120 0.086 0.000 0.274 136 V C -0.256 175.972 176.094 0.224 0.000 1.028 136 V CA -0.394 62.078 62.300 0.287 0.000 0.851 136 V CB 0.738 32.646 31.823 0.141 0.000 1.000 136 V HN 0.656 nan 8.190 nan 0.000 0.456 137 I N 4.184 124.843 120.570 0.148 0.000 2.321 137 I HA 0.521 4.743 4.170 0.086 0.000 0.291 137 I C 0.216 176.377 176.117 0.073 0.000 0.998 137 I CA 0.235 61.610 61.300 0.126 0.000 1.227 137 I CB 1.662 39.726 38.000 0.107 0.000 1.368 137 I HN 0.577 nan 8.210 nan 0.000 0.466 138 S N 5.158 120.907 115.700 0.082 0.000 2.541 138 S HA 0.610 5.132 4.470 0.086 0.000 0.280 138 S C -1.031 173.604 174.600 0.059 0.000 1.112 138 S CA -0.680 57.542 58.200 0.037 0.000 0.925 138 S CB 1.407 64.603 63.200 -0.008 0.000 1.067 138 S HN 0.503 nan 8.310 nan 0.000 0.479 139 K N 2.199 122.614 120.400 0.024 0.000 2.535 139 K HA 0.535 4.907 4.320 0.086 0.000 0.253 139 K C -0.726 175.877 176.600 0.005 0.000 0.953 139 K CA -0.300 56.005 56.287 0.030 0.000 0.863 139 K CB 1.531 34.043 32.500 0.019 0.000 1.111 139 K HN 0.465 nan 8.250 nan 0.000 0.431 140 S N 3.227 118.936 115.700 0.015 0.000 2.585 140 S HA 0.267 4.789 4.470 0.086 0.000 0.277 140 S C 0.656 175.260 174.600 0.007 0.000 1.241 140 S CA -0.529 57.669 58.200 -0.004 0.000 1.041 140 S CB 0.700 63.894 63.200 -0.010 0.000 0.987 140 S HN 0.651 nan 8.310 nan 0.000 0.512 141 N N 2.635 121.333 118.700 -0.004 0.000 2.334 141 N HA -0.097 4.695 4.740 0.086 0.000 0.187 141 N C 0.527 176.043 175.510 0.011 0.000 1.016 141 N CA 1.160 54.211 53.050 0.002 0.000 0.879 141 N CB -0.224 38.261 38.487 -0.004 0.000 0.965 141 N HN 0.631 nan 8.380 nan 0.000 0.438 142 D N -0.389 120.017 120.400 0.010 0.000 2.340 142 D HA 0.043 4.735 4.640 0.086 0.000 0.220 142 D C -0.045 176.275 176.300 0.034 0.000 1.039 142 D CA 0.549 54.558 54.000 0.015 0.000 0.866 142 D CB 0.457 41.258 40.800 0.003 0.000 0.913 142 D HN 0.179 nan 8.370 nan 0.000 0.523 143 D N -0.456 119.977 120.400 0.054 0.000 2.643 143 D HA 0.117 4.809 4.640 0.086 0.000 0.283 143 D C -0.415 175.956 176.300 0.119 0.000 1.242 143 D CA -0.470 53.593 54.000 0.105 0.000 0.863 143 D CB 1.671 42.549 40.800 0.130 0.000 1.382 143 D HN -0.329 nan 8.370 nan 0.000 0.444 144 E N 0.243 120.544 120.200 0.169 0.000 2.397 144 E HA 0.081 4.483 4.350 0.086 0.000 0.254 144 E C -0.084 176.550 176.600 0.057 0.000 1.231 144 E CA -0.221 56.211 56.400 0.053 0.000 0.954 144 E CB 0.391 30.050 29.700 -0.069 0.000 1.024 144 E HN 0.336 nan 8.360 nan 0.000 0.481 145 Q N 0.525 120.287 119.800 -0.063 0.000 2.304 145 Q HA 0.167 4.559 4.340 0.086 0.000 0.260 145 Q C -1.465 174.434 176.000 -0.170 0.000 0.965 145 Q CA 0.162 55.947 55.803 -0.031 0.000 0.898 145 Q CB 0.351 29.073 28.738 -0.028 0.000 1.196 145 Q HN 0.358 nan 8.270 nan 0.000 0.402 146 Y N 2.455 122.787 120.300 0.054 0.000 2.545 146 Y HA 0.502 5.105 4.550 0.088 0.000 0.348 146 Y C -0.574 175.392 175.900 0.111 0.000 1.002 146 Y CA -0.904 57.245 58.100 0.082 0.000 1.039 146 Y CB 1.736 40.247 38.460 0.084 0.000 1.271 146 Y HN 0.486 nan 8.280 nan 0.000 0.467 147 I N 1.759 122.521 120.570 0.319 0.000 2.389 147 I HA 0.205 4.427 4.170 0.086 0.000 0.288 147 I C -1.244 175.093 176.117 0.367 0.000 0.999 147 I CA -0.522 60.951 61.300 0.288 0.000 1.129 147 I CB 1.186 39.311 38.000 0.210 0.000 1.288 147 I HN 0.564 nan 8.210 nan 0.000 0.444 148 W N 7.505 128.900 121.300 0.158 0.000 2.433 148 W HA 0.552 5.263 4.660 0.085 0.000 0.315 148 W C -0.576 176.061 176.519 0.196 0.000 1.087 148 W CA -0.294 57.147 57.345 0.161 0.000 1.205 148 W CB 1.151 30.630 29.460 0.032 0.000 1.288 148 W HN 0.470 nan 8.180 nan 0.000 0.504 149 E N 4.366 124.430 120.200 -0.227 0.000 2.292 149 E HA 0.497 4.899 4.350 0.086 0.000 0.272 149 E C -1.635 174.707 176.600 -0.429 0.000 0.881 149 E CA -0.674 55.620 56.400 -0.178 0.000 0.754 149 E CB 2.043 31.741 29.700 -0.004 0.000 1.201 149 E HN 0.294 nan 8.360 nan 0.000 0.425 150 S N 2.629 118.211 115.700 -0.197 0.000 2.540 150 S HA 0.351 4.873 4.470 0.086 0.000 0.275 150 S C -1.029 173.712 174.600 0.236 0.000 1.123 150 S CA -0.763 57.462 58.200 0.042 0.000 0.907 150 S CB 0.840 64.169 63.200 0.215 0.000 1.081 150 S HN 0.619 nan 8.310 nan 0.000 0.476 151 N N 2.522 121.337 118.700 0.192 0.000 2.401 151 N HA 0.395 5.186 4.740 0.086 0.000 0.264 151 N C 0.639 176.185 175.510 0.061 0.000 1.238 151 N CA 0.173 53.324 53.050 0.168 0.000 0.889 151 N CB 0.315 38.839 38.487 0.060 0.000 1.196 151 N HN 1.316 nan 8.380 nan 0.000 0.511 152 A N -1.936 120.845 122.820 -0.064 0.000 3.153 152 A HA -0.115 4.257 4.320 0.086 0.000 0.265 152 A C 1.023 178.462 177.584 -0.241 0.000 1.212 152 A CA 1.085 52.822 52.037 -0.499 0.000 1.018 152 A CB -2.185 16.352 19.000 -0.772 0.000 1.130 152 A HN 0.768 nan 8.150 nan 0.000 0.873 153 G N -1.872 106.906 108.800 -0.037 0.000 2.553 153 G HA2 0.506 4.518 3.960 0.086 0.000 0.278 153 G HA3 0.506 4.518 3.960 0.086 0.000 0.278 153 G C 1.178 176.152 174.900 0.123 0.000 1.349 153 G CA 0.062 45.174 45.100 0.020 0.000 1.037 153 G HN 1.404 nan 8.290 nan 0.000 0.508 154 G N -1.132 107.756 108.800 0.147 0.000 2.744 154 G HA2 0.307 4.319 3.960 0.086 0.000 0.211 154 G HA3 0.307 4.319 3.960 0.086 0.000 0.211 154 G C 0.735 175.879 174.900 0.407 0.000 1.143 154 G CA 1.175 46.428 45.100 0.253 0.000 0.788 154 G HN 1.051 nan 8.290 nan 0.000 0.534 155 S N -0.433 115.457 115.700 0.317 0.000 2.570 155 S HA 0.795 5.317 4.470 0.086 0.000 0.286 155 S C -0.789 173.861 174.600 0.082 0.000 1.099 155 S CA -1.097 57.152 58.200 0.082 0.000 0.913 155 S CB 2.035 65.197 63.200 -0.062 0.000 1.085 155 S HN 0.462 nan 8.310 nan 0.000 0.480 156 F N -0.691 119.126 119.950 -0.221 0.000 2.611 156 F HA 0.901 5.479 4.527 0.085 0.000 0.324 156 F C -0.230 175.443 175.800 -0.212 0.000 1.061 156 F CA -0.806 56.981 58.000 -0.355 0.000 0.954 156 F CB 1.217 39.715 39.000 -0.837 0.000 1.301 156 F HN 0.743 nan 8.300 nan 0.000 0.482 157 T N -0.524 114.007 114.554 -0.039 0.000 2.918 157 T HA 0.798 5.200 4.350 0.086 0.000 0.286 157 T C -1.193 173.633 174.700 0.211 0.000 1.026 157 T CA -0.786 61.344 62.100 0.050 0.000 1.031 157 T CB 1.642 70.514 68.868 0.007 0.000 1.046 157 T HN 0.702 nan 8.240 nan 0.000 0.479 158 V N 2.178 122.296 119.914 0.341 0.000 2.531 158 V HA 0.662 4.833 4.120 0.086 0.000 0.301 158 V C -0.321 175.976 176.094 0.339 0.000 1.034 158 V CA -0.638 61.890 62.300 0.379 0.000 0.865 158 V CB 1.971 34.036 31.823 0.403 0.000 0.995 158 V HN 1.205 nan 8.190 nan 0.000 0.424 159 T N 5.087 119.849 114.554 0.347 0.000 2.921 159 T HA 0.454 4.856 4.350 0.086 0.000 0.297 159 T C -0.623 174.236 174.700 0.265 0.000 1.013 159 T CA -0.503 61.759 62.100 0.271 0.000 0.990 159 T CB 1.727 70.687 68.868 0.154 0.000 1.023 159 T HN 0.472 nan 8.240 nan 0.000 0.447 160 L N 3.349 124.642 121.223 0.117 0.000 2.601 160 L HA 0.169 4.561 4.340 0.086 0.000 0.277 160 L C 0.197 176.961 176.870 -0.177 0.000 1.219 160 L CA 0.256 54.895 54.840 -0.336 0.000 0.915 160 L CB 0.081 41.992 42.059 -0.248 0.000 1.160 160 L HN 0.570 nan 8.230 nan 0.000 0.494 161 D N 4.737 125.001 120.400 -0.227 0.000 2.339 161 D HA 0.113 4.804 4.640 0.086 0.000 0.241 161 D C -0.068 176.192 176.300 -0.067 0.000 1.183 161 D CA 0.181 54.134 54.000 -0.078 0.000 0.859 161 D CB 0.541 41.317 40.800 -0.040 0.000 1.067 161 D HN 0.696 nan 8.370 nan 0.000 0.484 162 E N 2.295 122.477 120.200 -0.029 0.000 2.734 162 E HA 0.075 4.477 4.350 0.086 0.000 0.211 162 E C 0.966 177.568 176.600 0.002 0.000 0.991 162 E CA -0.023 56.365 56.400 -0.019 0.000 1.065 162 E CB 0.981 30.670 29.700 -0.019 0.000 1.047 162 E HN 0.405 nan 8.360 nan 0.000 0.470 163 V N -3.429 116.494 119.914 0.014 0.000 3.426 163 V HA 0.312 4.484 4.120 0.086 0.000 0.271 163 V C 0.300 176.414 176.094 0.034 0.000 1.530 163 V CA -0.404 61.912 62.300 0.027 0.000 1.021 163 V CB 0.338 32.184 31.823 0.039 0.000 0.824 163 V HN -0.003 nan 8.190 nan 0.000 0.432 164 N N 2.310 121.031 118.700 0.034 0.000 2.459 164 N HA 0.332 5.124 4.740 0.086 0.000 0.288 164 N C -0.422 175.105 175.510 0.028 0.000 1.186 164 N CA -0.315 52.758 53.050 0.039 0.000 0.917 164 N CB 1.430 39.948 38.487 0.052 0.000 1.219 164 N HN 0.712 nan 8.380 nan 0.000 0.525 165 E N 0.601 120.819 120.200 0.030 0.000 2.437 165 E HA 0.012 4.414 4.350 0.086 0.000 0.263 165 E C -0.450 176.165 176.600 0.026 0.000 1.030 165 E CA -0.180 56.236 56.400 0.026 0.000 0.934 165 E CB 0.584 30.301 29.700 0.028 0.000 0.943 165 E HN 0.142 nan 8.360 nan 0.000 0.444 166 R N 2.552 123.065 120.500 0.022 0.000 2.442 166 R HA 0.216 4.608 4.340 0.086 0.000 0.291 166 R C 0.261 176.580 176.300 0.032 0.000 1.069 166 R CA -0.243 55.870 56.100 0.021 0.000 1.022 166 R CB -0.242 30.067 30.300 0.016 0.000 0.976 166 R HN 0.631 nan 8.270 nan 0.000 0.443 167 I N -1.327 119.263 120.570 0.033 0.000 2.437 167 I HA 0.389 4.610 4.170 0.086 0.000 0.298 167 I C 1.216 177.352 176.117 0.032 0.000 0.984 167 I CA -0.665 60.661 61.300 0.043 0.000 1.214 167 I CB 1.780 39.803 38.000 0.039 0.000 1.365 167 I HN 0.505 nan 8.210 nan 0.000 0.469 168 G N 5.281 114.106 108.800 0.041 0.000 2.421 168 G HA2 -0.102 3.910 3.960 0.086 0.000 0.216 168 G HA3 -0.102 3.910 3.960 0.086 0.000 0.216 168 G C 0.751 175.657 174.900 0.009 0.000 1.171 168 G CA 0.402 45.519 45.100 0.029 0.000 0.775 168 G HN 0.786 nan 8.290 nan 0.000 0.543 169 R N -1.932 118.563 120.500 -0.007 0.000 2.604 169 R HA 0.507 4.898 4.340 0.086 0.000 0.261 169 R C -0.254 176.001 176.300 -0.075 0.000 1.080 169 R CA 0.281 56.360 56.100 -0.035 0.000 0.917 169 R CB 0.804 31.079 30.300 -0.042 0.000 1.252 169 R HN 0.816 nan 8.270 nan 0.000 0.456 170 G N 0.861 109.613 108.800 -0.079 0.000 2.265 170 G HA2 -0.001 4.011 3.960 0.086 0.000 0.246 170 G HA3 -0.001 4.011 3.960 0.086 0.000 0.246 170 G C -1.454 173.395 174.900 -0.085 0.000 1.299 170 G CA -0.286 44.742 45.100 -0.120 0.000 1.117 170 G HN 0.642 nan 8.290 nan 0.000 0.485 171 T N 0.177 114.674 114.554 -0.095 0.000 2.956 171 T HA 0.643 5.045 4.350 0.086 0.000 0.312 171 T C -0.682 173.997 174.700 -0.035 0.000 1.151 171 T CA -0.329 61.733 62.100 -0.063 0.000 1.024 171 T CB 1.684 70.494 68.868 -0.098 0.000 1.140 171 T HN 0.689 nan 8.240 nan 0.000 0.473 172 I N 2.731 123.304 120.570 0.005 0.000 2.436 172 I HA 0.391 4.612 4.170 0.086 0.000 0.289 172 I C -1.121 175.027 176.117 0.052 0.000 1.010 172 I CA -0.945 60.373 61.300 0.029 0.000 1.098 172 I CB 1.721 39.748 38.000 0.046 0.000 1.266 172 I HN 0.303 nan 8.210 nan 0.000 0.434 173 L N 6.823 128.078 121.223 0.053 0.000 2.255 173 L HA 0.377 4.769 4.340 0.086 0.000 0.289 173 L C 0.275 177.178 176.870 0.054 0.000 1.046 173 L CA 0.041 54.932 54.840 0.085 0.000 0.816 173 L CB 0.690 42.802 42.059 0.089 0.000 1.197 173 L HN 0.456 nan 8.230 nan 0.000 0.427 174 R N 4.921 125.463 120.500 0.070 0.000 2.204 174 R HA 0.478 4.870 4.340 0.086 0.000 0.341 174 R C -1.234 175.035 176.300 -0.051 0.000 1.035 174 R CA -0.477 55.607 56.100 -0.028 0.000 0.887 174 R CB 0.318 30.608 30.300 -0.016 0.000 1.114 174 R HN 0.568 nan 8.270 nan 0.000 0.473 175 L N 5.640 126.789 121.223 -0.124 0.000 2.264 175 L HA 0.377 4.769 4.340 0.086 0.000 0.289 175 L C -0.619 176.138 176.870 -0.187 0.000 1.044 175 L CA -0.658 54.126 54.840 -0.092 0.000 0.807 175 L CB 0.879 42.864 42.059 -0.123 0.000 1.192 175 L HN 0.523 nan 8.230 nan 0.000 0.425 176 F N 3.998 123.933 119.950 -0.024 0.000 2.368 176 F HA 0.326 4.904 4.527 0.085 0.000 0.362 176 F C 0.484 176.272 175.800 -0.019 0.000 1.137 176 F CA -0.404 57.595 58.000 -0.001 0.000 1.161 176 F CB 0.291 39.305 39.000 0.023 0.000 1.265 176 F HN 0.269 nan 8.300 nan 0.000 0.530 177 L N 3.838 125.106 121.223 0.075 0.000 2.461 177 L HA 0.146 4.538 4.340 0.086 0.000 0.272 177 L C 0.662 177.574 176.870 0.070 0.000 1.197 177 L CA -0.411 54.450 54.840 0.034 0.000 0.836 177 L CB 0.385 42.462 42.059 0.030 0.000 1.105 177 L HN 0.509 nan 8.230 nan 0.000 0.477 178 K N 1.443 121.873 120.400 0.050 0.000 2.380 178 K HA -0.025 4.347 4.320 0.086 0.000 0.267 178 K C 0.449 177.083 176.600 0.056 0.000 0.990 178 K CA -0.530 55.792 56.287 0.058 0.000 0.946 178 K CB 0.555 33.086 32.500 0.051 0.000 0.937 178 K HN 0.473 nan 8.250 nan 0.000 0.491 179 D N 1.563 121.994 120.400 0.051 0.000 2.221 179 D HA -0.155 4.537 4.640 0.086 0.000 0.204 179 D C 0.965 177.286 176.300 0.035 0.000 0.982 179 D CA 1.325 55.350 54.000 0.042 0.000 0.857 179 D CB -0.019 40.802 40.800 0.036 0.000 0.934 179 D HN 0.588 nan 8.370 nan 0.000 0.475 180 D N -0.537 119.886 120.400 0.038 0.000 2.328 180 D HA -0.054 4.637 4.640 0.086 0.000 0.221 180 D C 0.748 177.072 176.300 0.041 0.000 1.072 180 D CA 0.167 54.186 54.000 0.033 0.000 0.850 180 D CB 0.087 40.907 40.800 0.033 0.000 0.922 180 D HN 0.047 nan 8.370 nan 0.000 0.516 181 Q N 0.310 120.147 119.800 0.061 0.000 2.157 181 Q HA 0.281 4.672 4.340 0.086 0.000 0.229 181 Q C 1.624 177.686 176.000 0.103 0.000 0.827 181 Q CA -0.135 55.738 55.803 0.116 0.000 1.055 181 Q CB 0.968 29.802 28.738 0.159 0.000 1.157 181 Q HN 0.358 nan 8.270 nan 0.000 0.482 182 L N 0.863 122.105 121.223 0.032 0.000 2.622 182 L HA -0.097 4.295 4.340 0.086 0.000 0.233 182 L C 2.118 178.970 176.870 -0.030 0.000 1.156 182 L CA 0.768 55.621 54.840 0.022 0.000 0.866 182 L CB -0.216 41.852 42.059 0.014 0.000 0.980 182 L HN 0.329 nan 8.230 nan 0.000 0.448 183 E N -0.069 120.043 120.200 -0.146 0.000 2.268 183 E HA -0.237 4.165 4.350 0.086 0.000 0.195 183 E C 1.270 177.705 176.600 -0.275 0.000 0.995 183 E CA 1.145 57.389 56.400 -0.259 0.000 0.836 183 E CB -0.332 29.122 29.700 -0.409 0.000 0.763 183 E HN 0.546 nan 8.360 nan 0.000 0.491 184 Y N 0.810 121.152 120.300 0.071 0.000 2.529 184 Y HA 0.155 4.758 4.550 0.089 0.000 0.290 184 Y C 1.669 177.615 175.900 0.077 0.000 1.177 184 Y CA 0.086 58.252 58.100 0.111 0.000 1.305 184 Y CB 0.155 38.734 38.460 0.200 0.000 1.047 184 Y HN 0.019 nan 8.280 nan 0.000 0.522 185 L N -0.432 120.862 121.223 0.118 0.000 2.529 185 L HA 0.064 4.456 4.340 0.086 0.000 0.223 185 L C 0.274 177.173 176.870 0.047 0.000 1.113 185 L CA 0.386 55.270 54.840 0.074 0.000 0.861 185 L CB 0.020 42.104 42.059 0.042 0.000 1.012 185 L HN 0.095 nan 8.230 nan 0.000 0.461 186 E N 0.611 120.829 120.200 0.030 0.000 2.229 186 E HA -0.008 4.394 4.350 0.086 0.000 0.283 186 E C 0.665 177.280 176.600 0.024 0.000 1.030 186 E CA -0.146 56.260 56.400 0.011 0.000 0.836 186 E CB 1.455 31.143 29.700 -0.020 0.000 1.068 186 E HN 0.094 nan 8.360 nan 0.000 0.401 187 E N 3.685 123.896 120.200 0.019 0.000 2.065 187 E HA -0.355 4.047 4.350 0.086 0.000 0.201 187 E C 2.105 178.716 176.600 0.020 0.000 1.016 187 E CA 2.280 58.693 56.400 0.021 0.000 0.818 187 E CB 0.084 29.791 29.700 0.012 0.000 0.749 187 E HN 0.464 nan 8.360 nan 0.000 0.453 188 K N 1.040 121.445 120.400 0.010 0.000 2.026 188 K HA -0.147 4.224 4.320 0.086 0.000 0.208 188 K C 2.034 178.642 176.600 0.014 0.000 1.048 188 K CA 1.658 57.949 56.287 0.007 0.000 0.929 188 K CB -0.765 31.734 32.500 -0.002 0.000 0.713 188 K HN 0.089 nan 8.250 nan 0.000 0.439 189 R N 0.742 121.247 120.500 0.008 0.000 2.083 189 R HA 0.037 4.429 4.340 0.086 0.000 0.237 189 R C 2.177 178.525 176.300 0.081 0.000 1.137 189 R CA 1.893 58.002 56.100 0.015 0.000 0.951 189 R CB -0.785 29.482 30.300 -0.056 0.000 0.851 189 R HN 0.565 nan 8.270 nan 0.000 0.434 190 I N 0.599 121.228 120.570 0.098 0.000 2.127 190 I HA -0.336 3.886 4.170 0.086 0.000 0.241 190 I C 2.278 178.436 176.117 0.068 0.000 1.075 190 I CA 1.795 63.166 61.300 0.118 0.000 1.334 190 I CB -0.366 37.696 38.000 0.103 0.000 1.040 190 I HN 0.197 nan 8.210 nan 0.000 0.405 191 K N 0.482 120.907 120.400 0.042 0.000 2.044 191 K HA -0.284 4.088 4.320 0.086 0.000 0.210 191 K C 2.116 178.728 176.600 0.019 0.000 1.049 191 K CA 2.011 58.311 56.287 0.022 0.000 0.927 191 K CB -0.298 32.209 32.500 0.012 0.000 0.713 191 K HN 0.394 nan 8.250 nan 0.000 0.443 192 E N 0.876 121.093 120.200 0.027 0.000 2.058 192 E HA -0.195 4.207 4.350 0.086 0.000 0.194 192 E C 1.938 178.560 176.600 0.036 0.000 0.997 192 E CA 1.430 57.844 56.400 0.023 0.000 0.801 192 E CB 0.097 29.814 29.700 0.029 0.000 0.746 192 E HN 0.058 nan 8.360 nan 0.000 0.450 193 V N 1.295 121.253 119.914 0.074 0.000 2.358 193 V HA -0.252 3.920 4.120 0.086 0.000 0.246 193 V C 2.465 178.596 176.094 0.061 0.000 1.047 193 V CA 1.646 64.006 62.300 0.100 0.000 1.035 193 V CB -0.408 31.493 31.823 0.130 0.000 0.658 193 V HN 0.322 nan 8.190 nan 0.000 0.452 194 I N -0.244 120.340 120.570 0.023 0.000 2.127 194 I HA -0.286 3.936 4.170 0.086 0.000 0.241 194 I C 2.528 178.638 176.117 -0.012 0.000 1.075 194 I CA 1.759 63.059 61.300 0.000 0.000 1.334 194 I CB -0.418 37.579 38.000 -0.004 0.000 1.040 194 I HN 0.249 nan 8.210 nan 0.000 0.405 195 K N 0.085 120.470 120.400 -0.026 0.000 2.209 195 K HA -0.209 4.163 4.320 0.086 0.000 0.204 195 K C 2.212 178.755 176.600 -0.095 0.000 1.048 195 K CA 1.054 57.306 56.287 -0.058 0.000 0.940 195 K CB -0.178 32.291 32.500 -0.051 0.000 0.729 195 K HN 0.237 nan 8.250 nan 0.000 0.451 196 R N 0.109 120.545 120.500 -0.106 0.000 2.075 196 R HA -0.056 4.336 4.340 0.086 0.000 0.226 196 R C 1.112 177.172 176.300 -0.400 0.000 1.114 196 R CA 1.169 57.108 56.100 -0.268 0.000 0.972 196 R CB 0.249 30.372 30.300 -0.296 0.000 0.869 196 R HN 0.280 nan 8.270 nan 0.000 0.437 197 H N -1.752 117.304 119.070 -0.024 0.000 2.662 197 H HA 0.345 4.954 4.556 0.088 0.000 0.268 197 H C -0.576 174.742 175.328 -0.016 0.000 1.152 197 H CA -0.052 55.988 56.048 -0.012 0.000 1.072 197 H CB 1.252 31.007 29.762 -0.011 0.000 1.660 197 H HN -0.009 nan 8.280 nan 0.000 0.584 198 S N 0.893 116.611 115.700 0.031 0.000 2.564 198 S HA 0.041 4.563 4.470 0.086 0.000 0.141 198 S C 0.917 175.470 174.600 -0.079 0.000 1.474 198 S CA -0.469 57.736 58.200 0.008 0.000 1.236 198 S CB 1.457 64.666 63.200 0.016 0.000 1.481 198 S HN 0.498 nan 8.310 nan 0.000 0.397 199 E N 1.175 121.264 120.200 -0.185 0.000 2.307 199 E HA 0.155 4.557 4.350 0.086 0.000 0.195 199 E C -0.377 175.887 176.600 -0.561 0.000 0.975 199 E CA 0.464 56.601 56.400 -0.438 0.000 0.878 199 E CB 0.259 29.538 29.700 -0.702 0.000 0.845 199 E HN 0.603 nan 8.360 nan 0.000 0.488 200 F N 1.493 121.440 119.950 -0.005 0.000 2.975 200 F HA 0.285 4.863 4.527 0.085 0.000 0.311 200 F C -0.505 175.286 175.800 -0.016 0.000 1.239 200 F CA -0.696 57.295 58.000 -0.015 0.000 1.282 200 F CB 1.236 40.228 39.000 -0.014 0.000 1.071 200 F HN -0.216 nan 8.300 nan 0.000 0.516 201 V N 1.221 121.180 119.914 0.077 0.000 2.407 201 V HA 0.327 4.499 4.120 0.086 0.000 0.278 201 V C 1.007 177.099 176.094 -0.004 0.000 1.037 201 V CA -0.188 62.152 62.300 0.066 0.000 0.900 201 V CB 1.296 33.165 31.823 0.077 0.000 0.983 201 V HN 0.524 nan 8.190 nan 0.000 0.459 202 A N 4.540 127.283 122.820 -0.128 0.000 2.167 202 A HA 0.126 4.498 4.320 0.086 0.000 0.214 202 A C 0.483 177.773 177.584 -0.490 0.000 1.151 202 A CA 0.780 52.604 52.037 -0.355 0.000 0.735 202 A CB -0.195 18.481 19.000 -0.540 0.000 0.802 202 A HN 0.716 nan 8.150 nan 0.000 0.467 203 Y N -0.713 119.607 120.300 0.033 0.000 2.487 203 Y HA 0.489 5.090 4.550 0.085 0.000 0.337 203 Y C -2.285 173.644 175.900 0.047 0.000 1.076 203 Y CA -3.033 55.090 58.100 0.040 0.000 1.115 203 Y CB 0.491 38.969 38.460 0.031 0.000 1.235 203 Y HN -0.052 nan 8.280 nan 0.000 0.468 204 P HA 0.094 nan 4.420 nan 0.000 0.264 204 P C -0.743 176.655 177.300 0.162 0.000 1.193 204 P CA 0.417 63.606 63.100 0.149 0.000 0.763 204 P CB 0.398 32.186 31.700 0.147 0.000 0.810 205 I N 3.646 124.278 120.570 0.104 0.000 2.306 205 I HA 0.185 4.407 4.170 0.086 0.000 0.288 205 I C 0.471 176.626 176.117 0.065 0.000 1.036 205 I CA -0.412 60.942 61.300 0.090 0.000 1.221 205 I CB 0.611 38.646 38.000 0.058 0.000 1.385 205 I HN 0.208 nan 8.210 nan 0.000 0.472 206 Q N 5.546 125.390 119.800 0.074 0.000 2.257 206 Q HA 0.513 4.905 4.340 0.086 0.000 0.255 206 Q C -0.986 175.030 176.000 0.026 0.000 0.920 206 Q CA -0.837 54.985 55.803 0.031 0.000 0.927 206 Q CB 2.709 31.442 28.738 -0.008 0.000 1.229 206 Q HN 0.423 nan 8.270 nan 0.000 0.433 207 L N 3.198 124.429 121.223 0.012 0.000 2.296 207 L HA 0.389 4.780 4.340 0.086 0.000 0.286 207 L C -1.196 175.675 176.870 0.001 0.000 1.023 207 L CA -0.569 54.279 54.840 0.013 0.000 0.812 207 L CB 1.692 43.760 42.059 0.015 0.000 1.223 207 L HN 0.415 nan 8.230 nan 0.000 0.421 208 V N 6.302 126.218 119.914 0.003 0.000 2.364 208 V HA 0.446 4.617 4.120 0.086 0.000 0.272 208 V C -0.249 175.845 176.094 0.000 0.000 1.036 208 V CA -0.504 61.792 62.300 -0.006 0.000 0.880 208 V CB 1.333 33.151 31.823 -0.008 0.000 0.991 208 V HN 0.544 nan 8.190 nan 0.000 0.460 209 V N 3.602 123.514 119.914 -0.004 0.000 2.555 209 V HA 0.490 4.662 4.120 0.086 0.000 0.302 209 V C 0.206 176.298 176.094 -0.003 0.000 1.038 209 V CA -0.538 61.761 62.300 -0.001 0.000 0.887 209 V CB 2.050 33.873 31.823 -0.000 0.000 0.991 209 V HN 0.809 nan 8.190 nan 0.000 0.434 210 T N 4.020 118.573 114.554 -0.001 0.000 2.743 210 T HA 0.649 5.051 4.350 0.086 0.000 0.292 210 T C 0.154 174.853 174.700 -0.001 0.000 0.972 210 T CA -0.436 61.663 62.100 -0.002 0.000 0.967 210 T CB 0.908 69.776 68.868 -0.000 0.000 0.926 210 T HN 0.947 nan 8.240 nan 0.000 0.459 211 K N 2.469 122.867 120.400 -0.003 0.000 2.323 211 K HA 0.530 4.902 4.320 0.086 0.000 0.259 211 K C -0.303 176.296 176.600 -0.002 0.000 0.947 211 K CA -0.982 55.304 56.287 -0.002 0.000 0.819 211 K CB 1.050 33.548 32.500 -0.004 0.000 1.109 211 K HN 0.816 nan 8.250 nan 0.000 0.429 212 E N 1.715 121.914 120.200 -0.002 0.000 2.324 212 E HA 0.291 4.693 4.350 0.086 0.000 0.271 212 E C -0.597 176.002 176.600 -0.002 0.000 1.028 212 E CA -0.385 56.015 56.400 -0.001 0.000 0.890 212 E CB 0.890 30.589 29.700 -0.001 0.000 1.004 212 E HN 0.391 nan 8.360 nan 0.000 0.431 213 V N 4.903 124.816 119.914 -0.002 0.000 2.583 213 V HA 0.177 4.348 4.120 0.086 0.000 0.287 213 V C 0.231 176.323 176.094 -0.002 0.000 1.051 213 V CA 0.183 62.481 62.300 -0.002 0.000 1.010 213 V CB 1.130 32.951 31.823 -0.003 0.000 0.988 213 V HN 0.790 nan 8.190 nan 0.000 0.478 214 E N 0.000 120.199 120.200 -0.002 0.000 2.725 214 E HA 0.000 4.402 4.350 0.086 0.000 0.291 214 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 214 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440