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 1xnf_1_A DATA FIRST_RESID 26 DATA SEQUENCE KSEVLAVPLQ PTLQQEVILA RXEQILASRA LTDDERAQLL YERGVLYDSL DATA SEQUENCE GLRALARNDF SQALAIRPDX PEVFNYLGIY LTQAGNFDAA YEAFDSVLEL DATA SEQUENCE DPTYNYAHLN RGIALYYGGR DKLAQDDLLA FYQDDPNDPF RSLWLYLAEQ DATA SEQUENCE KLDEKQAKEV LKQHFEKSDK EQWGWNIVEF YLGNISEQTL XERLKADATD DATA SEQUENCE NTSLAEHLSE TNFYLGKYYL SLGDLDSATA LFKLAVANNV HNFVEHRYAL DATA SEQUENCE LELSLLGQD 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 26 K HA 0.000 nan 4.320 nan 0.000 0.191 26 K C 0.000 176.606 176.600 0.011 0.000 0.988 26 K CA 0.000 56.294 56.287 0.011 0.000 0.838 26 K CB 0.000 32.506 32.500 0.009 0.000 1.064 27 S N 0.670 116.375 115.700 0.010 0.000 2.481 27 S HA 0.118 4.585 4.470 -0.006 0.000 0.231 27 S C 1.987 176.593 174.600 0.009 0.000 0.996 27 S CA 1.634 59.839 58.200 0.009 0.000 0.942 27 S CB 0.101 63.305 63.200 0.007 0.000 0.768 27 S HN 1.025 nan 8.310 nan 0.000 0.520 28 E N 0.605 120.811 120.200 0.011 0.000 2.427 28 E HA 0.192 4.538 4.350 -0.006 0.000 0.196 28 E C 1.712 178.321 176.600 0.014 0.000 1.028 28 E CA 0.894 57.302 56.400 0.012 0.000 0.864 28 E CB -0.802 28.907 29.700 0.014 0.000 0.813 28 E HN 0.507 nan 8.360 nan 0.000 0.514 29 V N 0.042 119.965 119.914 0.016 0.000 3.646 29 V HA 0.315 4.432 4.120 -0.006 0.000 0.277 29 V C 0.078 176.184 176.094 0.020 0.000 1.274 29 V CA 0.391 62.702 62.300 0.020 0.000 1.164 29 V CB -0.418 31.417 31.823 0.019 0.000 0.926 29 V HN 0.474 nan 8.190 nan 0.000 0.442 30 L N 0.437 121.669 121.223 0.015 0.000 2.370 30 L HA 0.805 5.142 4.340 -0.006 0.000 0.266 30 L C -0.034 176.840 176.870 0.007 0.000 1.002 30 L CA -0.454 54.394 54.840 0.014 0.000 0.818 30 L CB 1.818 43.884 42.059 0.012 0.000 1.325 30 L HN 0.070 nan 8.230 nan 0.000 0.418 31 A N 1.761 124.583 122.820 0.002 0.000 2.269 31 A HA 0.732 5.049 4.320 -0.006 0.000 0.319 31 A C -0.428 177.150 177.584 -0.011 0.000 1.110 31 A CA -0.540 51.490 52.037 -0.010 0.000 0.847 31 A CB 1.200 20.185 19.000 -0.024 0.000 1.161 31 A HN 0.385 nan 8.150 nan 0.000 0.497 32 V N 2.374 122.278 119.914 -0.017 0.000 2.470 32 V HA 0.186 4.302 4.120 -0.006 0.000 0.276 32 V C -2.133 173.946 176.094 -0.026 0.000 1.040 32 V CA -0.985 61.306 62.300 -0.016 0.000 1.008 32 V CB 0.427 32.241 31.823 -0.016 0.000 0.990 32 V HN 0.711 nan 8.190 nan 0.000 0.477 33 P HA 0.017 nan 4.420 nan 0.000 0.262 33 P C -0.318 176.958 177.300 -0.041 0.000 1.182 33 P CA -0.269 62.813 63.100 -0.030 0.000 0.761 33 P CB 0.237 31.933 31.700 -0.007 0.000 0.795 34 L N 4.138 125.314 121.223 -0.078 0.000 2.485 34 L HA 0.062 4.399 4.340 -0.006 0.000 0.275 34 L C 0.857 177.710 176.870 -0.028 0.000 1.207 34 L CA 0.931 55.725 54.840 -0.077 0.000 0.855 34 L CB -0.519 41.453 42.059 -0.145 0.000 1.114 34 L HN 0.398 nan 8.230 nan 0.000 0.485 35 Q N 2.910 122.702 119.800 -0.013 0.000 2.387 35 Q HA 0.537 4.874 4.340 -0.006 0.000 0.273 35 Q C -2.168 173.837 176.000 0.008 0.000 1.089 35 Q CA -1.997 53.812 55.803 0.010 0.000 0.824 35 Q CB 1.010 29.748 28.738 -0.001 0.000 1.367 35 Q HN 0.356 nan 8.270 nan 0.000 0.443 36 P HA 0.032 nan 4.420 nan 0.000 0.265 36 P C -0.232 177.062 177.300 -0.011 0.000 1.193 36 P CA 0.119 63.219 63.100 0.000 0.000 0.765 36 P CB 0.271 31.967 31.700 -0.006 0.000 0.823 37 T N -0.157 114.387 114.554 -0.017 0.000 2.874 37 T HA 0.163 4.510 4.350 -0.006 0.000 0.281 37 T C 1.010 175.697 174.700 -0.021 0.000 0.994 37 T CA -0.771 61.318 62.100 -0.019 0.000 1.015 37 T CB 0.587 69.443 68.868 -0.021 0.000 1.028 37 T HN 0.169 nan 8.240 nan 0.000 0.523 38 L N 1.579 122.791 121.223 -0.020 0.000 2.046 38 L HA 0.042 4.379 4.340 -0.006 0.000 0.208 38 L C 3.142 179.997 176.870 -0.025 0.000 1.077 38 L CA 2.652 57.480 54.840 -0.021 0.000 0.747 38 L CB -1.717 40.331 42.059 -0.017 0.000 0.896 38 L HN 0.966 nan 8.230 nan 0.000 0.432 39 Q N -0.780 119.005 119.800 -0.025 0.000 2.124 39 Q HA -0.277 4.059 4.340 -0.006 0.000 0.202 39 Q C 2.170 178.148 176.000 -0.038 0.000 0.977 39 Q CA 2.116 57.902 55.803 -0.028 0.000 0.850 39 Q CB -1.012 27.711 28.738 -0.024 0.000 0.901 39 Q HN 0.786 nan 8.270 nan 0.000 0.429 40 Q N -0.365 119.412 119.800 -0.039 0.000 2.084 40 Q HA -0.164 4.172 4.340 -0.006 0.000 0.202 40 Q C 2.179 178.140 176.000 -0.065 0.000 0.978 40 Q CA 1.588 57.359 55.803 -0.053 0.000 0.844 40 Q CB 0.031 28.741 28.738 -0.046 0.000 0.898 40 Q HN 0.821 nan 8.270 nan 0.000 0.426 41 E N -0.138 120.032 120.200 -0.049 0.000 2.106 41 E HA -0.142 4.205 4.350 -0.006 0.000 0.192 41 E C 2.111 178.680 176.600 -0.050 0.000 0.984 41 E CA 1.135 57.506 56.400 -0.048 0.000 0.806 41 E CB 0.064 29.744 29.700 -0.032 0.000 0.750 41 E HN 0.133 nan 8.360 nan 0.000 0.458 42 V N 1.617 121.505 119.914 -0.044 0.000 2.343 42 V HA -0.255 3.862 4.120 -0.006 0.000 0.247 42 V C 2.250 178.313 176.094 -0.053 0.000 1.051 42 V CA 1.492 63.767 62.300 -0.041 0.000 1.036 42 V CB -0.368 31.435 31.823 -0.032 0.000 0.654 42 V HN 0.245 nan 8.190 nan 0.000 0.451 43 I N -0.622 119.910 120.570 -0.063 0.000 2.179 43 I HA -0.271 3.896 4.170 -0.006 0.000 0.242 43 I C 2.367 178.421 176.117 -0.106 0.000 1.088 43 I CA 1.590 62.844 61.300 -0.077 0.000 1.357 43 I CB -0.339 37.613 38.000 -0.080 0.000 1.051 43 I HN 0.246 nan 8.210 nan 0.000 0.409 44 L N 0.460 121.605 121.223 -0.131 0.000 2.042 44 L HA -0.257 4.079 4.340 -0.006 0.000 0.210 44 L C 2.834 179.636 176.870 -0.114 0.000 1.076 44 L CA 1.530 56.265 54.840 -0.174 0.000 0.749 44 L CB -0.656 41.294 42.059 -0.181 0.000 0.893 44 L HN 0.278 nan 8.230 nan 0.000 0.432 45 A N -0.467 122.308 122.820 -0.076 0.000 1.902 45 A HA -0.172 4.145 4.320 -0.006 0.000 0.217 45 A C 1.803 179.357 177.584 -0.050 0.000 1.181 45 A CA 0.764 52.770 52.037 -0.052 0.000 0.623 45 A CB -0.413 18.564 19.000 -0.038 0.000 0.818 45 A HN 0.324 nan 8.150 nan 0.000 0.443 49 Q N 1.332 121.114 119.800 -0.029 0.000 2.172 49 Q HA 0.103 4.439 4.340 -0.006 0.000 0.200 49 Q C 1.888 177.875 176.000 -0.021 0.000 0.964 49 Q CA 1.672 57.461 55.803 -0.022 0.000 0.855 49 Q CB -0.658 28.067 28.738 -0.022 0.000 0.918 49 Q HN 0.477 nan 8.270 nan 0.000 0.444 50 I N -0.075 120.481 120.570 -0.024 0.000 2.252 50 I HA -0.183 3.983 4.170 -0.006 0.000 0.245 50 I C 2.425 178.532 176.117 -0.018 0.000 1.102 50 I CA 1.024 62.312 61.300 -0.020 0.000 1.385 50 I CB -0.150 37.836 38.000 -0.022 0.000 1.064 50 I HN 0.278 nan 8.210 nan 0.000 0.414 51 L N 0.704 121.914 121.223 -0.022 0.000 2.201 51 L HA -0.126 4.210 4.340 -0.006 0.000 0.212 51 L C 2.667 179.529 176.870 -0.013 0.000 1.105 51 L CA 0.935 55.764 54.840 -0.017 0.000 0.775 51 L CB -0.530 41.517 42.059 -0.021 0.000 0.913 51 L HN 0.224 nan 8.230 nan 0.000 0.440 52 A N -0.574 122.238 122.820 -0.014 0.000 2.168 52 A HA -0.039 4.277 4.320 -0.006 0.000 0.215 52 A C 1.442 179.020 177.584 -0.010 0.000 1.152 52 A CA 0.856 52.886 52.037 -0.012 0.000 0.716 52 A CB -0.409 18.583 19.000 -0.013 0.000 0.794 52 A HN 0.454 nan 8.150 nan 0.000 0.465 53 S N -1.207 114.487 115.700 -0.010 0.000 2.693 53 S HA 0.471 4.937 4.470 -0.006 0.000 0.276 53 S C 0.449 175.045 174.600 -0.006 0.000 1.192 53 S CA -0.668 57.527 58.200 -0.008 0.000 0.994 53 S CB 0.877 64.072 63.200 -0.008 0.000 1.012 53 S HN 0.369 nan 8.310 nan 0.000 0.550 54 R N 0.424 120.921 120.500 -0.005 0.000 2.388 54 R HA 0.276 4.612 4.340 -0.006 0.000 0.247 54 R C 1.452 177.750 176.300 -0.003 0.000 0.931 54 R CA 0.380 56.478 56.100 -0.004 0.000 1.082 54 R CB -0.228 30.070 30.300 -0.004 0.000 1.135 54 R HN 0.758 nan 8.270 nan 0.000 0.525 55 A N 0.822 123.640 122.820 -0.003 0.000 2.206 55 A HA 0.091 4.408 4.320 -0.006 0.000 0.211 55 A C 0.761 178.344 177.584 -0.001 0.000 1.158 55 A CA 0.429 52.465 52.037 -0.002 0.000 0.761 55 A CB 0.049 19.047 19.000 -0.004 0.000 0.801 55 A HN 0.147 nan 8.150 nan 0.000 0.473 56 L N 1.497 122.720 121.223 -0.001 0.000 2.282 56 L HA 0.305 4.642 4.340 -0.006 0.000 0.288 56 L C 0.796 177.668 176.870 0.003 0.000 1.033 56 L CA -0.738 54.103 54.840 0.002 0.000 0.807 56 L CB 1.522 43.582 42.059 0.002 0.000 1.209 56 L HN 0.302 nan 8.230 nan 0.000 0.423 57 T N -2.362 112.194 114.554 0.004 0.000 2.734 57 T HA 0.010 4.357 4.350 -0.006 0.000 0.314 57 T C 0.774 175.478 174.700 0.006 0.000 1.057 57 T CA -0.592 61.511 62.100 0.005 0.000 1.047 57 T CB 0.976 69.848 68.868 0.006 0.000 0.991 57 T HN 0.492 nan 8.240 nan 0.000 0.540 58 D N 0.363 120.767 120.400 0.006 0.000 2.104 58 D HA -0.098 4.539 4.640 -0.006 0.000 0.194 58 D C 1.819 178.125 176.300 0.010 0.000 0.994 58 D CA 1.214 55.219 54.000 0.007 0.000 0.830 58 D CB -0.309 40.494 40.800 0.006 0.000 0.959 58 D HN 0.597 nan 8.370 nan 0.000 0.452 59 D N 0.539 120.945 120.400 0.010 0.000 2.144 59 D HA -0.110 4.527 4.640 -0.006 0.000 0.199 59 D C 1.892 178.202 176.300 0.017 0.000 0.984 59 D CA 0.683 54.689 54.000 0.011 0.000 0.834 59 D CB -0.054 40.751 40.800 0.009 0.000 0.955 59 D HN 0.406 nan 8.370 nan 0.000 0.465 60 E N 0.328 120.538 120.200 0.016 0.000 2.106 60 E HA -0.121 4.226 4.350 -0.006 0.000 0.192 60 E C 2.161 178.774 176.600 0.022 0.000 0.984 60 E CA 0.397 56.808 56.400 0.019 0.000 0.806 60 E CB 0.111 29.819 29.700 0.013 0.000 0.750 60 E HN 0.107 nan 8.360 nan 0.000 0.458 61 R N 0.780 121.291 120.500 0.018 0.000 2.066 61 R HA -0.120 4.217 4.340 -0.006 0.000 0.232 61 R C 2.301 178.620 176.300 0.031 0.000 1.131 61 R CA 1.297 57.407 56.100 0.018 0.000 0.955 61 R CB -0.234 30.073 30.300 0.011 0.000 0.851 61 R HN 0.142 nan 8.270 nan 0.000 0.432 62 A N 0.602 123.443 122.820 0.035 0.000 1.892 62 A HA -0.295 4.021 4.320 -0.006 0.000 0.218 62 A C 2.093 179.731 177.584 0.091 0.000 1.188 62 A CA 1.922 53.990 52.037 0.052 0.000 0.631 62 A CB -0.722 18.296 19.000 0.030 0.000 0.822 62 A HN 0.464 nan 8.150 nan 0.000 0.447 63 Q N -0.926 118.921 119.800 0.077 0.000 2.079 63 Q HA -0.079 4.258 4.340 -0.006 0.000 0.200 63 Q C 1.853 177.937 176.000 0.141 0.000 0.974 63 Q CA 1.637 57.510 55.803 0.117 0.000 0.840 63 Q CB -0.454 28.329 28.738 0.075 0.000 0.898 63 Q HN 0.517 nan 8.270 nan 0.000 0.430 64 L N -0.527 120.741 121.223 0.076 0.000 2.056 64 L HA -0.072 4.265 4.340 -0.006 0.000 0.207 64 L C 1.779 178.663 176.870 0.023 0.000 1.078 64 L CA 1.335 56.199 54.840 0.039 0.000 0.749 64 L CB -0.796 41.269 42.059 0.010 0.000 0.901 64 L HN 0.295 nan 8.230 nan 0.000 0.433 65 L N -1.066 120.181 121.223 0.040 0.000 2.012 65 L HA -0.268 4.068 4.340 -0.006 0.000 0.210 65 L C 2.461 179.355 176.870 0.040 0.000 1.073 65 L CA 1.971 56.823 54.840 0.019 0.000 0.748 65 L CB -1.603 40.482 42.059 0.044 0.000 0.891 65 L HN 0.455 nan 8.230 nan 0.000 0.431 66 Y N 0.853 121.187 120.300 0.056 0.000 2.128 66 Y HA -0.270 4.277 4.550 -0.007 0.000 0.284 66 Y C 2.529 178.499 175.900 0.116 0.000 1.154 66 Y CA 2.113 60.320 58.100 0.177 0.000 1.149 66 Y CB -0.183 38.367 38.460 0.150 0.000 0.976 66 Y HN 0.351 nan 8.280 nan 0.000 0.505 67 E N -0.378 119.818 120.200 -0.006 0.000 2.110 67 E HA -0.228 4.118 4.350 -0.006 0.000 0.193 67 E C 2.352 178.823 176.600 -0.216 0.000 0.988 67 E CA 1.139 57.469 56.400 -0.115 0.000 0.804 67 E CB -0.197 29.505 29.700 0.002 0.000 0.745 67 E HN 0.398 nan 8.360 nan 0.000 0.458 68 R N 0.341 120.709 120.500 -0.221 0.000 2.092 68 R HA -0.085 4.252 4.340 -0.006 0.000 0.231 68 R C 2.352 178.409 176.300 -0.404 0.000 1.119 68 R CA 1.365 57.262 56.100 -0.339 0.000 0.970 68 R CB -0.342 29.764 30.300 -0.324 0.000 0.864 68 R HN 0.201 nan 8.270 nan 0.000 0.440 69 G N 0.076 108.602 108.800 -0.457 0.000 2.446 69 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.217 69 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.217 69 G C 1.380 175.943 174.900 -0.561 0.000 1.168 69 G CA 0.966 45.572 45.100 -0.823 0.000 0.771 69 G HN 0.219 nan 8.290 nan 0.000 0.551 70 V N 0.659 120.331 119.914 -0.404 0.000 2.332 70 V HA -0.160 3.956 4.120 -0.006 0.000 0.248 70 V C 2.693 178.719 176.094 -0.113 0.000 1.055 70 V CA 1.749 63.914 62.300 -0.226 0.000 1.038 70 V CB -0.467 31.206 31.823 -0.250 0.000 0.651 70 V HN 0.359 nan 8.190 nan 0.000 0.450 71 L N -1.021 120.097 121.223 -0.176 0.000 2.027 71 L HA -0.126 4.211 4.340 -0.006 0.000 0.206 71 L C 2.308 179.123 176.870 -0.091 0.000 1.074 71 L CA 2.005 56.758 54.840 -0.146 0.000 0.745 71 L CB -0.925 40.997 42.059 -0.228 0.000 0.898 71 L HN 0.296 nan 8.230 nan 0.000 0.433 72 Y N 0.516 120.713 120.300 -0.171 0.000 2.081 72 Y HA -0.334 4.212 4.550 -0.008 0.000 0.280 72 Y C 2.652 178.475 175.900 -0.129 0.000 1.163 72 Y CA 1.814 59.810 58.100 -0.174 0.000 1.135 72 Y CB -1.167 37.151 38.460 -0.237 0.000 0.970 72 Y HN 0.447 nan 8.280 nan 0.000 0.498 73 D N -0.535 119.922 120.400 0.095 0.000 2.133 73 D HA -0.222 4.415 4.640 -0.006 0.000 0.192 73 D C 2.189 178.572 176.300 0.138 0.000 1.001 73 D CA 2.214 56.313 54.000 0.165 0.000 0.844 73 D CB -0.308 40.668 40.800 0.294 0.000 0.944 73 D HN 0.318 nan 8.370 nan 0.000 0.447 74 S N -0.867 114.896 115.700 0.104 0.000 2.474 74 S HA -0.070 4.397 4.470 -0.006 0.000 0.235 74 S C 1.823 176.476 174.600 0.088 0.000 0.997 74 S CA 0.478 58.739 58.200 0.101 0.000 0.949 74 S CB -0.389 62.848 63.200 0.062 0.000 0.766 74 S HN 0.403 nan 8.310 nan 0.000 0.517 75 L N 0.610 121.821 121.223 -0.020 0.000 2.607 75 L HA 0.394 4.731 4.340 -0.006 0.000 0.228 75 L C 1.726 178.193 176.870 -0.672 0.000 1.123 75 L CA 0.294 55.021 54.840 -0.189 0.000 0.890 75 L CB -0.188 41.825 42.059 -0.076 0.000 1.103 75 L HN 0.559 nan 8.230 nan 0.000 0.468 76 G N 0.648 109.129 108.800 -0.532 0.000 2.141 76 G HA2 -0.271 3.686 3.960 -0.006 0.000 0.242 76 G HA3 -0.271 3.686 3.960 -0.006 0.000 0.242 76 G C 0.201 174.956 174.900 -0.241 0.000 0.982 76 G CA -0.281 44.530 45.100 -0.482 0.000 0.662 76 G HN 0.236 nan 8.290 nan 0.000 0.527 77 L N 0.679 121.789 121.223 -0.190 0.000 2.556 77 L HA 0.401 4.737 4.340 -0.006 0.000 0.245 77 L C 1.906 178.621 176.870 -0.258 0.000 1.174 77 L CA -0.607 54.096 54.840 -0.229 0.000 1.117 77 L CB 0.354 42.259 42.059 -0.257 0.000 1.409 77 L HN 0.142 nan 8.230 nan 0.000 0.411 78 R N 0.567 120.919 120.500 -0.248 0.000 2.193 78 R HA -0.004 4.333 4.340 -0.006 0.000 0.213 78 R C 2.201 178.227 176.300 -0.457 0.000 1.055 78 R CA 1.049 56.934 56.100 -0.359 0.000 0.995 78 R CB 0.086 30.091 30.300 -0.490 0.000 0.893 78 R HN 0.636 nan 8.270 nan 0.000 0.459 79 A N 1.016 123.622 122.820 -0.357 0.000 1.929 79 A HA -0.049 4.267 4.320 -0.006 0.000 0.216 79 A C 2.050 179.452 177.584 -0.303 0.000 1.176 79 A CA 0.844 52.703 52.037 -0.296 0.000 0.628 79 A CB -0.300 18.560 19.000 -0.233 0.000 0.816 79 A HN 0.154 nan 8.150 nan 0.000 0.444 80 L N -0.759 120.206 121.223 -0.429 0.000 2.141 80 L HA -0.155 4.182 4.340 -0.006 0.000 0.209 80 L C 3.057 179.658 176.870 -0.448 0.000 1.094 80 L CA 0.877 55.370 54.840 -0.578 0.000 0.763 80 L CB -0.466 40.864 42.059 -1.215 0.000 0.908 80 L HN 0.443 nan 8.230 nan 0.000 0.437 81 A N 0.193 122.785 122.820 -0.380 0.000 1.877 81 A HA -0.245 4.072 4.320 -0.006 0.000 0.216 81 A C 2.433 179.740 177.584 -0.461 0.000 1.186 81 A CA 1.737 53.528 52.037 -0.410 0.000 0.620 81 A CB -0.563 18.317 19.000 -0.200 0.000 0.822 81 A HN 0.336 nan 8.150 nan 0.000 0.443 82 R N -0.326 120.139 120.500 -0.059 0.000 2.120 82 R HA -0.190 4.147 4.340 -0.006 0.000 0.234 82 R C 2.077 178.400 176.300 0.038 0.000 1.123 82 R CA 1.706 57.936 56.100 0.216 0.000 0.975 82 R CB -0.358 30.039 30.300 0.162 0.000 0.866 82 R HN 0.584 nan 8.270 nan 0.000 0.446 83 N N 0.921 119.568 118.700 -0.088 0.000 2.043 83 N HA -0.185 4.552 4.740 -0.006 0.000 0.193 83 N C 1.130 176.597 175.510 -0.071 0.000 1.037 83 N CA 2.141 55.143 53.050 -0.079 0.000 0.851 83 N CB -0.336 38.080 38.487 -0.119 0.000 1.027 83 N HN 0.189 nan 8.380 nan 0.000 0.422 84 D N -0.506 119.805 120.400 -0.149 0.000 2.097 84 D HA -0.123 4.513 4.640 -0.006 0.000 0.195 84 D C 1.844 178.114 176.300 -0.049 0.000 0.989 84 D CA 0.947 54.864 54.000 -0.140 0.000 0.827 84 D CB -0.529 40.126 40.800 -0.242 0.000 0.966 84 D HN 0.383 nan 8.370 nan 0.000 0.456 85 F N 0.933 120.885 119.950 0.004 0.000 2.126 85 F HA -0.178 4.346 4.527 -0.004 0.000 0.299 85 F C 2.758 178.539 175.800 -0.033 0.000 1.096 85 F CA 0.693 58.697 58.000 0.006 0.000 1.255 85 F CB -0.139 38.864 39.000 0.005 0.000 0.997 85 F HN -0.118 nan 8.300 nan 0.000 0.479 86 S N -0.411 115.374 115.700 0.141 0.000 2.368 86 S HA -0.200 4.267 4.470 -0.006 0.000 0.224 86 S C 1.847 176.453 174.600 0.011 0.000 1.029 86 S CA 1.011 59.234 58.200 0.038 0.000 0.988 86 S CB -0.352 62.865 63.200 0.028 0.000 0.838 86 S HN 0.418 nan 8.310 nan 0.000 0.462 87 Q N 0.719 120.529 119.800 0.018 0.000 2.084 87 Q HA -0.079 4.258 4.340 -0.006 0.000 0.202 87 Q C 2.497 178.508 176.000 0.019 0.000 0.978 87 Q CA 1.402 57.210 55.803 0.009 0.000 0.844 87 Q CB -0.355 28.384 28.738 0.001 0.000 0.898 87 Q HN 0.592 nan 8.270 nan 0.000 0.426 88 A N 0.836 123.685 122.820 0.049 0.000 1.877 88 A HA -0.182 4.135 4.320 -0.006 0.000 0.216 88 A C 2.033 179.625 177.584 0.014 0.000 1.186 88 A CA 1.144 53.216 52.037 0.058 0.000 0.620 88 A CB -0.671 18.414 19.000 0.142 0.000 0.822 88 A HN 0.332 nan 8.150 nan 0.000 0.443 89 L N -0.335 120.876 121.223 -0.019 0.000 2.127 89 L HA -0.108 4.228 4.340 -0.006 0.000 0.211 89 L C 2.662 179.501 176.870 -0.053 0.000 1.089 89 L CA 1.903 56.690 54.840 -0.088 0.000 0.757 89 L CB -0.553 41.378 42.059 -0.213 0.000 0.899 89 L HN 0.374 nan 8.230 nan 0.000 0.434 90 A N -0.760 122.042 122.820 -0.029 0.000 1.929 90 A HA -0.106 4.211 4.320 -0.006 0.000 0.216 90 A C 2.221 179.802 177.584 -0.006 0.000 1.176 90 A CA 1.770 53.798 52.037 -0.015 0.000 0.628 90 A CB -0.627 18.368 19.000 -0.010 0.000 0.816 90 A HN 0.463 nan 8.150 nan 0.000 0.444 91 I N -1.886 118.683 120.570 -0.003 0.000 2.406 91 I HA -0.019 4.148 4.170 -0.006 0.000 0.249 91 I C 1.523 177.640 176.117 0.001 0.000 1.122 91 I CA 0.748 62.048 61.300 0.002 0.000 1.431 91 I CB 0.153 38.157 38.000 0.006 0.000 1.087 91 I HN 0.147 nan 8.210 nan 0.000 0.424 92 R N 1.050 121.548 120.500 -0.004 0.000 2.576 92 R HA 0.236 4.573 4.340 -0.006 0.000 0.283 92 R C -2.274 174.018 176.300 -0.013 0.000 1.493 92 R CA -1.425 54.672 56.100 -0.006 0.000 1.170 92 R CB 1.248 31.544 30.300 -0.007 0.000 1.189 92 R HN -0.102 nan 8.270 nan 0.000 0.542 93 P HA -0.055 nan 4.420 nan 0.000 0.226 93 P C 0.026 177.368 177.300 0.069 0.000 1.153 93 P CA 0.720 63.838 63.100 0.029 0.000 0.777 93 P CB 0.230 31.961 31.700 0.052 0.000 0.794 97 E N 1.092 120.992 120.200 -0.501 0.000 2.118 97 E HA -0.073 4.273 4.350 -0.006 0.000 0.195 97 E C 1.981 178.517 176.600 -0.107 0.000 0.992 97 E CA 1.585 57.777 56.400 -0.347 0.000 0.804 97 E CB -0.526 28.910 29.700 -0.440 0.000 0.741 97 E HN 0.184 nan 8.360 nan 0.000 0.458 98 V N 0.002 119.803 119.914 -0.189 0.000 2.346 98 V HA -0.161 3.956 4.120 -0.006 0.000 0.244 98 V C 1.743 177.689 176.094 -0.245 0.000 1.037 98 V CA 1.338 63.500 62.300 -0.230 0.000 1.029 98 V CB -0.444 31.252 31.823 -0.211 0.000 0.663 98 V HN 0.171 nan 8.190 nan 0.000 0.454 99 F N 1.075 120.916 119.950 -0.182 0.000 2.161 99 F HA -0.200 4.325 4.527 -0.004 0.000 0.300 99 F C 2.314 177.984 175.800 -0.216 0.000 1.089 99 F CA 2.068 59.958 58.000 -0.184 0.000 1.282 99 F CB -0.769 38.129 39.000 -0.170 0.000 1.010 99 F HN 0.243 nan 8.300 nan 0.000 0.485 100 N N -0.586 118.119 118.700 0.008 0.000 2.043 100 N HA -0.250 4.486 4.740 -0.006 0.000 0.193 100 N C 1.873 177.348 175.510 -0.058 0.000 1.037 100 N CA 1.714 54.814 53.050 0.084 0.000 0.851 100 N CB -0.602 37.941 38.487 0.092 0.000 1.027 100 N HN 0.265 nan 8.380 nan 0.000 0.422 101 Y N 0.477 120.619 120.300 -0.263 0.000 2.181 101 Y HA -0.082 4.466 4.550 -0.004 0.000 0.288 101 Y C 2.100 177.635 175.900 -0.609 0.000 1.146 101 Y CA 1.084 58.858 58.100 -0.542 0.000 1.164 101 Y CB -0.178 37.708 38.460 -0.956 0.000 0.982 101 Y HN 0.111 nan 8.280 nan 0.000 0.515 102 L N -1.250 119.841 121.223 -0.220 0.000 2.083 102 L HA -0.169 4.168 4.340 -0.006 0.000 0.209 102 L C 2.663 179.455 176.870 -0.130 0.000 1.083 102 L CA 1.169 55.951 54.840 -0.096 0.000 0.752 102 L CB -1.118 40.908 42.059 -0.055 0.000 0.899 102 L HN 0.316 nan 8.230 nan 0.000 0.433 103 G N 0.495 109.100 108.800 -0.324 0.000 2.418 103 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.217 103 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.217 103 G C 1.596 176.410 174.900 -0.145 0.000 1.158 103 G CA 0.637 45.318 45.100 -0.697 0.000 0.771 103 G HN 0.267 nan 8.290 nan 0.000 0.545 104 I N -0.343 120.273 120.570 0.076 0.000 2.208 104 I HA -0.200 3.966 4.170 -0.006 0.000 0.245 104 I C 2.464 178.753 176.117 0.286 0.000 1.097 104 I CA 0.969 62.417 61.300 0.246 0.000 1.363 104 I CB -0.278 37.773 38.000 0.083 0.000 1.051 104 I HN 0.102 nan 8.210 nan 0.000 0.413 105 Y N 0.697 121.088 120.300 0.152 0.000 2.242 105 Y HA -0.151 4.395 4.550 -0.006 0.000 0.291 105 Y C 2.400 178.333 175.900 0.054 0.000 1.137 105 Y CA 0.814 58.979 58.100 0.108 0.000 1.181 105 Y CB -1.051 37.474 38.460 0.108 0.000 0.989 105 Y HN 0.119 nan 8.280 nan 0.000 0.527 106 L N -0.997 120.330 121.223 0.174 0.000 2.083 106 L HA -0.214 4.123 4.340 -0.006 0.000 0.209 106 L C 2.289 179.183 176.870 0.040 0.000 1.083 106 L CA 1.732 56.599 54.840 0.045 0.000 0.752 106 L CB -0.917 41.118 42.059 -0.040 0.000 0.899 106 L HN 0.152 nan 8.230 nan 0.000 0.433 107 T N -1.061 113.608 114.554 0.191 0.000 2.708 107 T HA -0.230 4.116 4.350 -0.006 0.000 0.266 107 T C 1.879 176.750 174.700 0.285 0.000 1.037 107 T CA 1.240 63.542 62.100 0.337 0.000 1.146 107 T CB -0.199 68.976 68.868 0.511 0.000 0.865 107 T HN 0.370 nan 8.240 nan 0.000 0.435 108 Q N 0.588 120.560 119.800 0.286 0.000 2.135 108 Q HA -0.041 4.295 4.340 -0.006 0.000 0.204 108 Q C 2.442 178.476 176.000 0.058 0.000 0.981 108 Q CA 1.401 57.315 55.803 0.185 0.000 0.856 108 Q CB -0.256 28.574 28.738 0.153 0.000 0.902 108 Q HN 0.548 nan 8.270 nan 0.000 0.425 109 A N -0.351 122.471 122.820 0.003 0.000 2.238 109 A HA 0.268 4.585 4.320 -0.006 0.000 0.208 109 A C 1.492 178.959 177.584 -0.194 0.000 1.177 109 A CA 0.823 52.814 52.037 -0.076 0.000 0.804 109 A CB -0.175 18.786 19.000 -0.066 0.000 0.823 109 A HN 0.476 nan 8.150 nan 0.000 0.482 110 G N -0.584 108.009 108.800 -0.345 0.000 2.157 110 G HA2 -0.221 3.736 3.960 -0.006 0.000 0.248 110 G HA3 -0.221 3.736 3.960 -0.006 0.000 0.248 110 G C -0.091 174.123 174.900 -1.143 0.000 0.979 110 G CA 0.150 44.766 45.100 -0.808 0.000 0.650 110 G HN 0.429 nan 8.290 nan 0.000 0.529 111 N N 0.635 118.905 118.700 -0.717 0.000 3.234 111 N HA 0.454 5.190 4.740 -0.006 0.000 0.272 111 N C 1.072 176.327 175.510 -0.425 0.000 1.254 111 N CA -0.352 52.422 53.050 -0.461 0.000 1.087 111 N CB -0.189 38.157 38.487 -0.235 0.000 1.356 111 N HN 0.318 nan 8.380 nan 0.000 0.511 112 F N 0.075 119.912 119.950 -0.189 0.000 2.206 112 F HA -0.061 4.463 4.527 -0.005 0.000 0.298 112 F C 1.773 176.959 175.800 -1.024 0.000 1.090 112 F CA 0.399 58.156 58.000 -0.404 0.000 1.323 112 F CB 0.197 39.070 39.000 -0.212 0.000 1.028 112 F HN 0.108 nan 8.300 nan 0.000 0.492 113 D N 0.870 120.937 120.400 -0.555 0.000 2.104 113 D HA -0.182 4.455 4.640 -0.006 0.000 0.194 113 D C 2.337 178.464 176.300 -0.288 0.000 0.994 113 D CA 1.577 55.290 54.000 -0.479 0.000 0.830 113 D CB -0.644 40.101 40.800 -0.091 0.000 0.959 113 D HN 0.271 nan 8.370 nan 0.000 0.452 114 A N 0.942 123.641 122.820 -0.202 0.000 1.969 114 A HA 0.048 4.365 4.320 -0.006 0.000 0.218 114 A C 2.299 179.806 177.584 -0.128 0.000 1.169 114 A CA 1.847 53.816 52.037 -0.114 0.000 0.635 114 A CB -0.540 18.406 19.000 -0.091 0.000 0.810 114 A HN 0.228 nan 8.150 nan 0.000 0.445 115 A N -0.632 122.083 122.820 -0.175 0.000 1.902 115 A HA -0.124 4.192 4.320 -0.006 0.000 0.217 115 A C 2.075 179.653 177.584 -0.009 0.000 1.181 115 A CA 1.482 53.433 52.037 -0.144 0.000 0.623 115 A CB -0.975 18.064 19.000 0.064 0.000 0.818 115 A HN 0.690 nan 8.150 nan 0.000 0.443 116 Y N -0.619 119.773 120.300 0.153 0.000 2.165 116 Y HA -0.231 4.315 4.550 -0.005 0.000 0.286 116 Y C 2.564 178.513 175.900 0.081 0.000 1.155 116 Y CA 1.105 59.321 58.100 0.194 0.000 1.164 116 Y CB -0.233 38.318 38.460 0.151 0.000 0.978 116 Y HN 0.416 nan 8.280 nan 0.000 0.513 117 E N 0.854 121.142 120.200 0.147 0.000 2.106 117 E HA -0.203 4.144 4.350 -0.006 0.000 0.192 117 E C 2.349 178.912 176.600 -0.063 0.000 0.984 117 E CA 0.865 57.289 56.400 0.040 0.000 0.806 117 E CB -0.127 29.582 29.700 0.016 0.000 0.750 117 E HN 0.443 nan 8.360 nan 0.000 0.458 118 A N 0.295 123.037 122.820 -0.129 0.000 1.902 118 A HA -0.132 4.185 4.320 -0.006 0.000 0.217 118 A C 1.884 179.319 177.584 -0.248 0.000 1.181 118 A CA 1.078 52.995 52.037 -0.200 0.000 0.623 118 A CB -0.815 18.018 19.000 -0.280 0.000 0.818 118 A HN 0.330 nan 8.150 nan 0.000 0.443 119 F N -0.058 119.897 119.950 0.007 0.000 2.259 119 F HA -0.107 4.417 4.527 -0.005 0.000 0.298 119 F C 2.083 177.830 175.800 -0.089 0.000 1.088 119 F CA 0.722 58.706 58.000 -0.028 0.000 1.358 119 F CB -0.171 38.838 39.000 0.015 0.000 1.040 119 F HN 0.149 nan 8.300 nan 0.000 0.505 120 D N 0.224 120.672 120.400 0.080 0.000 2.116 120 D HA -0.166 4.471 4.640 -0.006 0.000 0.193 120 D C 2.332 178.549 176.300 -0.139 0.000 0.998 120 D CA 1.645 55.633 54.000 -0.019 0.000 0.836 120 D CB -0.439 40.354 40.800 -0.012 0.000 0.951 120 D HN 0.058 nan 8.370 nan 0.000 0.449 121 S N -0.342 115.176 115.700 -0.303 0.000 2.368 121 S HA -0.120 4.346 4.470 -0.006 0.000 0.225 121 S C 2.326 176.642 174.600 -0.474 0.000 1.030 121 S CA 0.631 58.486 58.200 -0.575 0.000 0.999 121 S CB -0.299 62.125 63.200 -1.293 0.000 0.844 121 S HN 0.089 nan 8.310 nan 0.000 0.459 122 V N 2.154 121.878 119.914 -0.317 0.000 2.252 122 V HA -0.216 3.901 4.120 -0.006 0.000 0.249 122 V C 2.137 178.176 176.094 -0.092 0.000 1.056 122 V CA 1.821 64.036 62.300 -0.141 0.000 1.022 122 V CB -0.688 31.134 31.823 -0.003 0.000 0.641 122 V HN 0.441 nan 8.190 nan 0.000 0.445 123 L N -0.441 120.741 121.223 -0.068 0.000 2.313 123 L HA -0.083 4.254 4.340 -0.006 0.000 0.214 123 L C 2.513 179.365 176.870 -0.030 0.000 1.119 123 L CA 1.267 56.083 54.840 -0.039 0.000 0.809 123 L CB -0.431 41.582 42.059 -0.076 0.000 0.933 123 L HN 0.466 nan 8.230 nan 0.000 0.449 124 E N 0.864 121.025 120.200 -0.065 0.000 2.072 124 E HA -0.172 4.175 4.350 -0.006 0.000 0.190 124 E C 2.308 178.880 176.600 -0.047 0.000 0.982 124 E CA 0.785 57.151 56.400 -0.056 0.000 0.803 124 E CB 0.081 29.729 29.700 -0.087 0.000 0.755 124 E HN 0.465 nan 8.360 nan 0.000 0.453 125 L N 0.207 121.387 121.223 -0.071 0.000 2.093 125 L HA -0.071 4.266 4.340 -0.006 0.000 0.208 125 L C 0.660 177.529 176.870 -0.003 0.000 1.085 125 L CA 0.908 55.726 54.840 -0.037 0.000 0.755 125 L CB 0.174 42.211 42.059 -0.037 0.000 0.904 125 L HN 0.131 nan 8.230 nan 0.000 0.435 126 D N -1.924 118.482 120.400 0.011 0.000 2.351 126 D HA 0.150 4.786 4.640 -0.006 0.000 0.235 126 D C -2.169 174.190 176.300 0.098 0.000 1.331 126 D CA -1.449 52.590 54.000 0.065 0.000 0.959 126 D CB 1.165 42.023 40.800 0.097 0.000 1.432 126 D HN -0.241 nan 8.370 nan 0.000 0.544 127 P HA -0.073 nan 4.420 nan 0.000 0.223 127 P C 1.203 178.587 177.300 0.140 0.000 1.144 127 P CA 1.155 64.313 63.100 0.096 0.000 0.783 127 P CB 0.115 31.864 31.700 0.082 0.000 0.771 128 T N -6.302 108.337 114.554 0.141 0.000 3.100 128 T HA -0.050 4.297 4.350 -0.006 0.000 0.253 128 T C 0.675 175.480 174.700 0.175 0.000 1.118 128 T CA -0.170 62.015 62.100 0.141 0.000 1.058 128 T CB -1.065 67.866 68.868 0.105 0.000 0.953 128 T HN -0.032 nan 8.240 nan 0.000 0.515 129 Y N 3.121 123.473 120.300 0.087 0.000 2.518 129 Y HA 0.286 4.833 4.550 -0.005 0.000 0.337 129 Y C 1.481 177.466 175.900 0.141 0.000 1.261 129 Y CA -0.935 57.228 58.100 0.105 0.000 1.856 129 Y CB -1.079 37.422 38.460 0.067 0.000 1.798 129 Y HN 0.273 nan 8.280 nan 0.000 0.440 130 N N 1.514 120.317 118.700 0.171 0.000 2.091 130 N HA -0.312 4.425 4.740 -0.006 0.000 0.193 130 N C 1.043 176.731 175.510 0.297 0.000 1.021 130 N CA 1.389 54.621 53.050 0.303 0.000 0.862 130 N CB -0.135 38.515 38.487 0.272 0.000 1.018 130 N HN 0.617 nan 8.380 nan 0.000 0.429 131 Y N 0.732 121.066 120.300 0.057 0.000 2.483 131 Y HA -0.071 4.476 4.550 -0.005 0.000 0.291 131 Y C 2.270 178.054 175.900 -0.193 0.000 1.143 131 Y CA 0.869 58.919 58.100 -0.085 0.000 1.289 131 Y CB -0.384 38.017 38.460 -0.099 0.000 0.983 131 Y HN 0.174 nan 8.280 nan 0.000 0.556 132 A N -0.776 122.098 122.820 0.089 0.000 1.972 132 A HA -0.197 4.120 4.320 -0.006 0.000 0.219 132 A C 1.906 179.258 177.584 -0.386 0.000 1.169 132 A CA 1.601 53.574 52.037 -0.107 0.000 0.635 132 A CB -0.643 18.389 19.000 0.052 0.000 0.810 132 A HN 0.468 nan 8.150 nan 0.000 0.446 133 H N -1.127 117.820 119.070 -0.205 0.000 2.395 133 H HA -0.070 4.483 4.556 -0.005 0.000 0.299 133 H C 2.102 177.156 175.328 -0.457 0.000 1.070 133 H CA 1.673 57.585 56.048 -0.226 0.000 1.356 133 H CB -0.371 29.364 29.762 -0.045 0.000 1.401 133 H HN 0.459 nan 8.280 nan 0.000 0.524 134 L N 1.488 122.260 121.223 -0.752 0.000 1.970 134 L HA -0.183 4.154 4.340 -0.006 0.000 0.212 134 L C 1.594 178.041 176.870 -0.705 0.000 1.071 134 L CA 1.893 56.108 54.840 -1.041 0.000 0.751 134 L CB -0.786 40.209 42.059 -1.772 0.000 0.889 134 L HN 0.129 nan 8.230 nan 0.000 0.432 135 N N -1.095 117.178 118.700 -0.711 0.000 2.188 135 N HA -0.174 4.563 4.740 -0.006 0.000 0.184 135 N C 1.958 176.919 175.510 -0.915 0.000 1.018 135 N CA 1.100 53.695 53.050 -0.759 0.000 0.858 135 N CB -0.200 37.805 38.487 -0.803 0.000 0.989 135 N HN 0.304 nan 8.380 nan 0.000 0.426 136 R N 0.743 120.634 120.500 -1.015 0.000 2.075 136 R HA -0.063 4.274 4.340 -0.006 0.000 0.232 136 R C 2.335 178.536 176.300 -0.165 0.000 1.126 136 R CA 1.371 57.205 56.100 -0.443 0.000 0.963 136 R CB -0.449 29.721 30.300 -0.217 0.000 0.858 136 R HN 0.230 nan 8.270 nan 0.000 0.435 137 G N 1.298 109.966 108.800 -0.220 0.000 2.529 137 G HA2 -0.298 3.659 3.960 -0.006 0.000 0.219 137 G HA3 -0.298 3.659 3.960 -0.006 0.000 0.219 137 G C 1.434 176.259 174.900 -0.126 0.000 1.177 137 G CA 1.282 46.296 45.100 -0.143 0.000 0.773 137 G HN 0.302 nan 8.290 nan 0.000 0.573 138 I N 1.295 121.695 120.570 -0.283 0.000 2.226 138 I HA -0.162 4.005 4.170 -0.006 0.000 0.245 138 I C 3.294 179.406 176.117 -0.009 0.000 1.100 138 I CA 0.954 62.064 61.300 -0.316 0.000 1.374 138 I CB -0.242 37.342 38.000 -0.694 0.000 1.057 138 I HN 0.263 nan 8.210 nan 0.000 0.413 139 A N 0.624 123.498 122.820 0.089 0.000 1.933 139 A HA -0.157 4.159 4.320 -0.006 0.000 0.218 139 A C 2.168 179.970 177.584 0.363 0.000 1.175 139 A CA 1.302 53.545 52.037 0.343 0.000 0.628 139 A CB -0.520 18.826 19.000 0.577 0.000 0.814 139 A HN 0.285 nan 8.150 nan 0.000 0.444 140 L N -1.779 119.600 121.223 0.260 0.000 2.109 140 L HA -0.097 4.240 4.340 -0.006 0.000 0.207 140 L C 2.320 179.209 176.870 0.031 0.000 1.086 140 L CA 1.762 56.669 54.840 0.112 0.000 0.760 140 L CB -1.687 40.324 42.059 -0.081 0.000 0.910 140 L HN 0.632 nan 8.230 nan 0.000 0.437 141 Y N -0.344 119.886 120.300 -0.117 0.000 2.097 141 Y HA -0.321 4.225 4.550 -0.006 0.000 0.282 141 Y C 2.602 178.302 175.900 -0.332 0.000 1.152 141 Y CA 1.784 59.763 58.100 -0.203 0.000 1.136 141 Y CB -0.724 37.614 38.460 -0.204 0.000 0.975 141 Y HN 0.164 nan 8.280 nan 0.000 0.498 142 Y N -0.513 119.604 120.300 -0.306 0.000 2.352 142 Y HA -0.056 4.491 4.550 -0.005 0.000 0.292 142 Y C 2.533 177.772 175.900 -1.102 0.000 1.136 142 Y CA 0.876 58.559 58.100 -0.695 0.000 1.227 142 Y CB -0.530 37.575 38.460 -0.592 0.000 0.991 142 Y HN 0.239 nan 8.280 nan 0.000 0.545 143 G N -1.157 107.223 108.800 -0.701 0.000 2.920 143 G HA2 0.255 4.212 3.960 -0.006 0.000 0.208 143 G HA3 0.255 4.212 3.960 -0.006 0.000 0.208 143 G C 1.335 176.181 174.900 -0.090 0.000 1.159 143 G CA 0.375 45.289 45.100 -0.310 0.000 0.784 143 G HN 0.516 nan 8.290 nan 0.000 0.535 144 G N -0.015 108.669 108.800 -0.194 0.000 2.147 144 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.244 144 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.244 144 G C 0.454 175.314 174.900 -0.066 0.000 1.005 144 G CA -0.262 44.757 45.100 -0.135 0.000 0.713 144 G HN 0.396 nan 8.290 nan 0.000 0.515 145 R N 0.617 121.087 120.500 -0.050 0.000 3.050 145 R HA 0.318 4.654 4.340 -0.006 0.000 0.275 145 R C 0.414 176.697 176.300 -0.027 0.000 1.373 145 R CA -0.641 55.436 56.100 -0.037 0.000 1.612 145 R CB 0.493 30.754 30.300 -0.064 0.000 1.218 145 R HN 0.176 nan 8.270 nan 0.000 0.621 146 D N 0.937 121.328 120.400 -0.014 0.000 2.144 146 D HA -0.111 4.526 4.640 -0.006 0.000 0.200 146 D C 1.460 177.768 176.300 0.013 0.000 0.978 146 D CA 1.039 55.054 54.000 0.025 0.000 0.833 146 D CB 0.558 41.373 40.800 0.024 0.000 0.961 146 D HN 0.047 nan 8.370 nan 0.000 0.470 147 K N 0.374 120.771 120.400 -0.006 0.000 2.057 147 K HA 0.022 4.339 4.320 -0.006 0.000 0.206 147 K C 2.269 178.861 176.600 -0.012 0.000 1.050 147 K CA 0.285 56.567 56.287 -0.008 0.000 0.935 147 K CB -0.372 32.121 32.500 -0.012 0.000 0.715 147 K HN 0.250 nan 8.250 nan 0.000 0.439 148 L N 0.227 121.433 121.223 -0.029 0.000 2.093 148 L HA -0.120 4.217 4.340 -0.006 0.000 0.208 148 L C 2.499 179.346 176.870 -0.037 0.000 1.085 148 L CA 1.070 55.882 54.840 -0.048 0.000 0.755 148 L CB -0.570 41.430 42.059 -0.097 0.000 0.904 148 L HN 0.072 nan 8.230 nan 0.000 0.435 149 A N -0.164 122.643 122.820 -0.022 0.000 1.933 149 A HA -0.279 4.038 4.320 -0.006 0.000 0.218 149 A C 2.278 179.875 177.584 0.021 0.000 1.175 149 A CA 1.828 53.867 52.037 0.004 0.000 0.628 149 A CB -0.547 18.488 19.000 0.059 0.000 0.814 149 A HN 0.513 nan 8.150 nan 0.000 0.444 150 Q N -0.325 119.491 119.800 0.026 0.000 2.119 150 Q HA -0.226 4.111 4.340 -0.006 0.000 0.201 150 Q C 1.179 177.198 176.000 0.032 0.000 0.972 150 Q CA 1.742 57.565 55.803 0.034 0.000 0.847 150 Q CB -0.213 28.540 28.738 0.024 0.000 0.903 150 Q HN 0.589 nan 8.270 nan 0.000 0.433 151 D N 1.031 121.441 120.400 0.016 0.000 2.104 151 D HA -0.182 4.455 4.640 -0.006 0.000 0.194 151 D C 1.494 177.799 176.300 0.009 0.000 0.994 151 D CA 1.470 55.476 54.000 0.011 0.000 0.830 151 D CB -0.311 40.491 40.800 0.003 0.000 0.959 151 D HN 0.375 nan 8.370 nan 0.000 0.452 152 D N 0.056 120.468 120.400 0.020 0.000 2.123 152 D HA -0.040 4.597 4.640 -0.006 0.000 0.200 152 D C 2.417 178.743 176.300 0.043 0.000 0.976 152 D CA 0.339 54.362 54.000 0.038 0.000 0.831 152 D CB -0.082 40.751 40.800 0.055 0.000 0.974 152 D HN 0.230 nan 8.370 nan 0.000 0.469 153 L N 0.267 121.523 121.223 0.056 0.000 2.109 153 L HA -0.112 4.224 4.340 -0.006 0.000 0.207 153 L C 2.405 179.385 176.870 0.183 0.000 1.086 153 L CA 0.240 55.153 54.840 0.122 0.000 0.760 153 L CB -0.282 41.851 42.059 0.123 0.000 0.910 153 L HN 0.039 nan 8.230 nan 0.000 0.437 154 L N 0.468 121.771 121.223 0.133 0.000 2.042 154 L HA -0.165 4.171 4.340 -0.006 0.000 0.210 154 L C 2.645 179.601 176.870 0.143 0.000 1.076 154 L CA 2.041 56.977 54.840 0.159 0.000 0.749 154 L CB -0.722 41.400 42.059 0.105 0.000 0.893 154 L HN 0.164 nan 8.230 nan 0.000 0.432 155 A N -1.398 121.447 122.820 0.042 0.000 1.898 155 A HA -0.240 4.077 4.320 -0.006 0.000 0.216 155 A C 2.239 179.811 177.584 -0.020 0.000 1.181 155 A CA 1.699 53.702 52.037 -0.057 0.000 0.620 155 A CB -1.055 17.797 19.000 -0.247 0.000 0.819 155 A HN 0.480 nan 8.150 nan 0.000 0.442 156 F N -0.826 119.061 119.950 -0.105 0.000 2.146 156 F HA -0.143 4.381 4.527 -0.006 0.000 0.298 156 F C 2.119 177.876 175.800 -0.071 0.000 1.096 156 F CA 1.456 59.392 58.000 -0.106 0.000 1.275 156 F CB -0.703 38.232 39.000 -0.108 0.000 1.008 156 F HN 0.428 nan 8.300 nan 0.000 0.480 157 Y N 1.230 121.516 120.300 -0.024 0.000 2.114 157 Y HA -0.338 4.209 4.550 -0.006 0.000 0.282 157 Y C 2.441 178.235 175.900 -0.178 0.000 1.165 157 Y CA 2.420 60.455 58.100 -0.109 0.000 1.148 157 Y CB -0.915 37.508 38.460 -0.062 0.000 0.972 157 Y HN 0.217 nan 8.280 nan 0.000 0.504 158 Q N -0.258 119.385 119.800 -0.263 0.000 2.181 158 Q HA -0.206 4.130 4.340 -0.006 0.000 0.205 158 Q C 1.656 177.450 176.000 -0.344 0.000 0.980 158 Q CA 1.598 57.211 55.803 -0.315 0.000 0.862 158 Q CB -0.146 28.535 28.738 -0.095 0.000 0.905 158 Q HN 0.531 nan 8.270 nan 0.000 0.429 159 D N 0.199 120.401 120.400 -0.329 0.000 2.219 159 D HA -0.081 4.556 4.640 -0.006 0.000 0.205 159 D C 0.026 176.116 176.300 -0.350 0.000 0.970 159 D CA 1.074 54.886 54.000 -0.314 0.000 0.851 159 D CB 0.122 40.717 40.800 -0.342 0.000 0.943 159 D HN 0.085 nan 8.370 nan 0.000 0.488 160 D N -1.669 118.462 120.400 -0.447 0.000 2.668 160 D HA 0.122 4.758 4.640 -0.006 0.000 0.247 160 D C -2.268 173.803 176.300 -0.382 0.000 1.268 160 D CA -1.499 52.294 54.000 -0.346 0.000 0.842 160 D CB 1.124 41.757 40.800 -0.279 0.000 1.399 160 D HN -0.200 nan 8.370 nan 0.000 0.530 161 P HA -0.029 nan 4.420 nan 0.000 0.223 161 P C 0.813 178.117 177.300 0.008 0.000 1.144 161 P CA 0.657 63.405 63.100 -0.586 0.000 0.783 161 P CB 0.332 31.692 31.700 -0.567 0.000 0.771 162 N N -0.894 117.837 118.700 0.051 0.000 2.353 162 N HA -0.034 4.702 4.740 -0.006 0.000 0.185 162 N C 0.180 175.900 175.510 0.349 0.000 1.098 162 N CA 0.438 53.652 53.050 0.274 0.000 0.872 162 N CB -0.247 38.314 38.487 0.123 0.000 0.970 162 N HN 0.132 nan 8.380 nan 0.000 0.467 163 D N 1.917 122.387 120.400 0.117 0.000 2.352 163 D HA 0.098 4.735 4.640 -0.006 0.000 0.245 163 D C -1.496 174.643 176.300 -0.268 0.000 1.224 163 D CA -2.070 51.925 54.000 -0.008 0.000 0.879 163 D CB 1.486 42.289 40.800 0.006 0.000 1.057 163 D HN 0.055 nan 8.370 nan 0.000 0.491 164 P HA -0.125 nan 4.420 nan 0.000 0.218 164 P C 1.366 178.070 177.300 -0.994 0.000 1.149 164 P CA 0.850 62.934 63.100 -1.694 0.000 0.817 164 P CB -0.047 30.374 31.700 -2.133 0.000 0.785 165 F N 0.508 120.263 119.950 -0.325 0.000 2.269 165 F HA -0.061 4.463 4.527 -0.005 0.000 0.301 165 F C 2.576 178.456 175.800 0.134 0.000 1.082 165 F CA 0.992 58.937 58.000 -0.092 0.000 1.360 165 F CB -0.770 38.295 39.000 0.107 0.000 1.041 165 F HN -0.176 nan 8.300 nan 0.000 0.512 166 R N -0.337 120.302 120.500 0.232 0.000 2.092 166 R HA -0.079 4.258 4.340 -0.006 0.000 0.231 166 R C 2.265 178.739 176.300 0.290 0.000 1.119 166 R CA 1.473 57.778 56.100 0.342 0.000 0.970 166 R CB -0.682 29.779 30.300 0.268 0.000 0.864 166 R HN 0.153 nan 8.270 nan 0.000 0.440 167 S N 1.256 117.046 115.700 0.150 0.000 2.387 167 S HA -0.009 4.457 4.470 -0.006 0.000 0.226 167 S C 1.995 176.642 174.600 0.078 0.000 1.026 167 S CA 0.800 59.091 58.200 0.152 0.000 0.972 167 S CB -0.098 63.231 63.200 0.216 0.000 0.814 167 S HN 0.173 nan 8.310 nan 0.000 0.477 168 L N -0.601 120.554 121.223 -0.114 0.000 2.017 168 L HA -0.131 4.206 4.340 -0.006 0.000 0.208 168 L C 2.293 179.156 176.870 -0.012 0.000 1.073 168 L CA 1.458 56.174 54.840 -0.206 0.000 0.745 168 L CB -0.459 41.203 42.059 -0.661 0.000 0.894 168 L HN 0.398 nan 8.230 nan 0.000 0.432 169 W N -0.535 120.852 121.300 0.145 0.000 2.388 169 W HA -0.198 4.459 4.660 -0.005 0.000 0.294 169 W C 2.371 178.903 176.519 0.023 0.000 1.212 169 W CA 0.426 57.831 57.345 0.101 0.000 1.271 169 W CB -0.280 29.236 29.460 0.093 0.000 1.126 169 W HN 0.075 nan 8.180 nan 0.000 0.535 170 L N -0.330 121.062 121.223 0.283 0.000 2.042 170 L HA -0.251 4.086 4.340 -0.006 0.000 0.210 170 L C 2.338 179.280 176.870 0.119 0.000 1.076 170 L CA 1.910 56.855 54.840 0.175 0.000 0.749 170 L CB -1.475 40.683 42.059 0.165 0.000 0.893 170 L HN 0.210 nan 8.230 nan 0.000 0.432 171 Y N -1.094 119.229 120.300 0.038 0.000 2.165 171 Y HA -0.264 4.283 4.550 -0.006 0.000 0.286 171 Y C 2.187 178.098 175.900 0.018 0.000 1.155 171 Y CA 1.694 59.808 58.100 0.023 0.000 1.164 171 Y CB -0.188 38.306 38.460 0.057 0.000 0.978 171 Y HN 0.159 nan 8.280 nan 0.000 0.513 172 L N 0.368 121.582 121.223 -0.015 0.000 2.046 172 L HA -0.164 4.173 4.340 -0.006 0.000 0.208 172 L C 2.712 179.475 176.870 -0.177 0.000 1.077 172 L CA 1.949 56.685 54.840 -0.174 0.000 0.747 172 L CB -1.973 39.862 42.059 -0.373 0.000 0.896 172 L HN 0.417 nan 8.230 nan 0.000 0.432 173 A N -0.869 121.867 122.820 -0.140 0.000 1.930 173 A HA -0.183 4.134 4.320 -0.006 0.000 0.217 173 A C 2.171 179.752 177.584 -0.005 0.000 1.175 173 A CA 1.461 53.519 52.037 0.035 0.000 0.627 173 A CB -0.365 18.669 19.000 0.058 0.000 0.815 173 A HN 0.525 nan 8.150 nan 0.000 0.443 174 E N -0.467 119.674 120.200 -0.099 0.000 2.216 174 E HA -0.177 4.169 4.350 -0.006 0.000 0.192 174 E C 2.094 178.577 176.600 -0.195 0.000 0.988 174 E CA 1.051 57.379 56.400 -0.120 0.000 0.834 174 E CB -0.127 29.506 29.700 -0.112 0.000 0.772 174 E HN 0.882 nan 8.360 nan 0.000 0.479 175 Q N 1.658 121.246 119.800 -0.354 0.000 2.224 175 Q HA -0.111 4.225 4.340 -0.006 0.000 0.203 175 Q C 1.525 177.416 176.000 -0.182 0.000 0.970 175 Q CA 1.393 56.966 55.803 -0.382 0.000 0.865 175 Q CB -0.045 28.283 28.738 -0.683 0.000 0.922 175 Q HN 0.036 nan 8.270 nan 0.000 0.445 176 K N 0.117 120.454 120.400 -0.104 0.000 2.103 176 K HA 0.058 4.375 4.320 -0.006 0.000 0.204 176 K C 1.941 178.505 176.600 -0.060 0.000 1.052 176 K CA 1.200 57.450 56.287 -0.062 0.000 0.945 176 K CB -0.034 32.447 32.500 -0.033 0.000 0.722 176 K HN 0.235 nan 8.250 nan 0.000 0.443 177 L N 0.046 121.235 121.223 -0.057 0.000 2.072 177 L HA -0.061 4.276 4.340 -0.006 0.000 0.205 177 L C 0.574 177.412 176.870 -0.053 0.000 1.079 177 L CA 0.756 55.568 54.840 -0.048 0.000 0.752 177 L CB 0.106 42.141 42.059 -0.039 0.000 0.906 177 L HN 0.162 nan 8.230 nan 0.000 0.436 178 D N -0.986 119.372 120.400 -0.070 0.000 2.318 178 D HA 0.039 4.676 4.640 -0.006 0.000 0.233 178 D C 0.334 176.586 176.300 -0.080 0.000 1.348 178 D CA -0.130 53.833 54.000 -0.062 0.000 0.983 178 D CB 1.285 42.056 40.800 -0.048 0.000 1.416 178 D HN 0.090 nan 8.370 nan 0.000 0.558 179 E N 2.500 122.653 120.200 -0.077 0.000 2.072 179 E HA -0.196 4.151 4.350 -0.006 0.000 0.191 179 E C 2.008 178.592 176.600 -0.028 0.000 0.985 179 E CA 1.772 58.124 56.400 -0.079 0.000 0.801 179 E CB 0.331 29.993 29.700 -0.063 0.000 0.750 179 E HN 0.415 nan 8.360 nan 0.000 0.452 180 K N 0.642 121.026 120.400 -0.027 0.000 2.026 180 K HA -0.213 4.104 4.320 -0.006 0.000 0.208 180 K C 1.938 178.530 176.600 -0.013 0.000 1.048 180 K CA 1.755 58.032 56.287 -0.016 0.000 0.929 180 K CB -0.998 31.488 32.500 -0.023 0.000 0.713 180 K HN 0.133 nan 8.250 nan 0.000 0.439 181 Q N -0.080 119.704 119.800 -0.027 0.000 2.124 181 Q HA 0.071 4.408 4.340 -0.006 0.000 0.202 181 Q C 2.244 178.228 176.000 -0.027 0.000 0.977 181 Q CA 2.061 57.846 55.803 -0.031 0.000 0.850 181 Q CB -0.539 28.176 28.738 -0.037 0.000 0.901 181 Q HN 0.586 nan 8.270 nan 0.000 0.429 182 A N 0.452 123.253 122.820 -0.031 0.000 1.902 182 A HA -0.208 4.109 4.320 -0.006 0.000 0.217 182 A C 2.003 179.703 177.584 0.194 0.000 1.181 182 A CA 1.723 53.756 52.037 -0.006 0.000 0.623 182 A CB -0.454 18.402 19.000 -0.241 0.000 0.818 182 A HN 0.377 nan 8.150 nan 0.000 0.443 183 K N -0.808 119.719 120.400 0.212 0.000 2.097 183 K HA -0.181 4.136 4.320 -0.006 0.000 0.206 183 K C 2.108 178.725 176.600 0.029 0.000 1.049 183 K CA 1.538 57.920 56.287 0.159 0.000 0.933 183 K CB -0.057 32.494 32.500 0.084 0.000 0.717 183 K HN 0.544 nan 8.250 nan 0.000 0.442 184 E N 0.915 121.115 120.200 -0.001 0.000 2.107 184 E HA -0.115 4.231 4.350 -0.006 0.000 0.191 184 E C 1.733 178.284 176.600 -0.081 0.000 0.982 184 E CA 0.966 57.344 56.400 -0.036 0.000 0.809 184 E CB -0.047 29.633 29.700 -0.034 0.000 0.756 184 E HN -0.026 nan 8.360 nan 0.000 0.459 185 V N 1.144 120.986 119.914 -0.121 0.000 2.343 185 V HA -0.207 3.910 4.120 -0.006 0.000 0.247 185 V C 2.498 178.331 176.094 -0.433 0.000 1.051 185 V CA 1.689 63.804 62.300 -0.308 0.000 1.036 185 V CB -0.532 31.111 31.823 -0.300 0.000 0.654 185 V HN 0.394 nan 8.190 nan 0.000 0.451 186 L N 0.174 121.298 121.223 -0.166 0.000 2.046 186 L HA -0.234 4.103 4.340 -0.006 0.000 0.208 186 L C 2.623 179.503 176.870 0.016 0.000 1.077 186 L CA 2.263 57.070 54.840 -0.055 0.000 0.747 186 L CB -0.385 41.657 42.059 -0.028 0.000 0.896 186 L HN 0.388 nan 8.230 nan 0.000 0.432 187 K N -0.304 120.085 120.400 -0.019 0.000 2.057 187 K HA -0.244 4.073 4.320 -0.006 0.000 0.207 187 K C 1.979 178.621 176.600 0.071 0.000 1.049 187 K CA 1.683 57.989 56.287 0.033 0.000 0.931 187 K CB -0.050 32.443 32.500 -0.012 0.000 0.714 187 K HN 0.429 nan 8.250 nan 0.000 0.440 188 Q N -0.584 119.210 119.800 -0.011 0.000 2.079 188 Q HA -0.157 4.180 4.340 -0.006 0.000 0.200 188 Q C 1.990 178.055 176.000 0.108 0.000 0.974 188 Q CA 1.844 57.654 55.803 0.010 0.000 0.840 188 Q CB -0.191 28.527 28.738 -0.033 0.000 0.898 188 Q HN 0.605 nan 8.270 nan 0.000 0.430 189 H N -0.987 118.110 119.070 0.046 0.000 2.387 189 H HA -0.149 4.404 4.556 -0.005 0.000 0.299 189 H C 1.804 177.134 175.328 0.004 0.000 1.090 189 H CA 0.908 57.016 56.048 0.100 0.000 1.332 189 H CB -0.018 29.823 29.762 0.131 0.000 1.386 189 H HN 0.212 nan 8.280 nan 0.000 0.516 190 F N 2.181 122.124 119.950 -0.012 0.000 2.075 190 F HA -0.201 4.322 4.527 -0.006 0.000 0.297 190 F C 2.584 178.141 175.800 -0.405 0.000 1.113 190 F CA 1.458 59.234 58.000 -0.372 0.000 1.218 190 F CB -0.257 38.668 39.000 -0.126 0.000 0.984 190 F HN 0.021 nan 8.300 nan 0.000 0.472 191 E N 1.045 121.105 120.200 -0.234 0.000 2.070 191 E HA -0.275 4.072 4.350 -0.006 0.000 0.197 191 E C 2.109 178.511 176.600 -0.329 0.000 1.004 191 E CA 1.896 58.120 56.400 -0.292 0.000 0.805 191 E CB -0.296 29.354 29.700 -0.083 0.000 0.744 191 E HN 0.490 nan 8.360 nan 0.000 0.451 192 K N 0.737 121.014 120.400 -0.205 0.000 2.288 192 K HA -0.024 4.293 4.320 -0.006 0.000 0.201 192 K C 1.342 177.797 176.600 -0.243 0.000 1.048 192 K CA 0.524 56.721 56.287 -0.151 0.000 0.956 192 K CB -0.005 32.492 32.500 -0.004 0.000 0.746 192 K HN 0.104 nan 8.250 nan 0.000 0.461 193 S N 1.381 116.819 115.700 -0.438 0.000 2.614 193 S HA -0.001 4.466 4.470 -0.006 0.000 0.265 193 S C 0.698 174.970 174.600 -0.547 0.000 1.303 193 S CA -0.349 57.526 58.200 -0.541 0.000 1.000 193 S CB 1.131 63.626 63.200 -1.175 0.000 0.935 193 S HN 0.212 nan 8.310 nan 0.000 0.551 194 D N -0.565 119.601 120.400 -0.389 0.000 2.347 194 D HA -0.031 4.606 4.640 -0.006 0.000 0.215 194 D C 0.450 176.530 176.300 -0.366 0.000 0.976 194 D CA 0.313 54.139 54.000 -0.289 0.000 0.884 194 D CB -0.690 40.030 40.800 -0.133 0.000 0.915 194 D HN 0.800 nan 8.370 nan 0.000 0.526 195 K N -1.837 118.181 120.400 -0.638 0.000 3.274 195 K HA -0.266 4.051 4.320 -0.006 0.000 0.300 195 K C 1.318 177.862 176.600 -0.093 0.000 1.230 195 K CA 1.081 57.001 56.287 -0.612 0.000 0.884 195 K CB -1.962 30.174 32.500 -0.606 0.000 1.242 195 K HN 0.461 nan 8.250 nan 0.000 0.467 196 E N 1.356 121.577 120.200 0.036 0.000 2.060 196 E HA -0.035 4.312 4.350 -0.006 0.000 0.189 196 E C 0.804 177.544 176.600 0.233 0.000 0.974 196 E CA 0.963 57.435 56.400 0.121 0.000 0.808 196 E CB -0.109 29.645 29.700 0.090 0.000 0.768 196 E HN 0.555 nan 8.360 nan 0.000 0.453 197 Q N -1.514 118.491 119.800 0.341 0.000 2.421 197 Q HA 0.205 4.542 4.340 -0.006 0.000 0.255 197 Q C 0.605 176.749 176.000 0.239 0.000 1.013 197 Q CA -0.300 55.673 55.803 0.284 0.000 0.895 197 Q CB 0.657 29.520 28.738 0.208 0.000 1.271 197 Q HN 0.676 nan 8.270 nan 0.000 0.460 198 W N 2.481 123.861 121.300 0.133 0.000 2.374 198 W HA -0.083 4.574 4.660 -0.005 0.000 0.288 198 W C 1.808 178.302 176.519 -0.042 0.000 1.218 198 W CA 1.719 59.115 57.345 0.084 0.000 1.245 198 W CB -0.285 29.261 29.460 0.143 0.000 1.126 198 W HN 0.889 nan 8.180 nan 0.000 0.545 199 G N -0.417 108.309 108.800 -0.123 0.000 2.499 199 G HA2 -0.327 3.630 3.960 -0.006 0.000 0.221 199 G HA3 -0.327 3.630 3.960 -0.006 0.000 0.221 199 G C 0.976 175.395 174.900 -0.800 0.000 1.109 199 G CA 0.941 45.637 45.100 -0.673 0.000 0.749 199 G HN 0.415 nan 8.290 nan 0.000 0.568 200 W N 1.061 122.122 121.300 -0.398 0.000 2.421 200 W HA -0.012 4.645 4.660 -0.005 0.000 0.270 200 W C 2.343 178.635 176.519 -0.378 0.000 1.233 200 W CA 0.438 57.625 57.345 -0.263 0.000 1.226 200 W CB -0.070 29.386 29.460 -0.005 0.000 1.121 200 W HN 0.131 nan 8.180 nan 0.000 0.579 201 N N 0.624 119.031 118.700 -0.487 0.000 2.120 201 N HA -0.156 4.581 4.740 -0.006 0.000 0.188 201 N C 1.575 176.813 175.510 -0.454 0.000 1.024 201 N CA 1.648 54.350 53.050 -0.580 0.000 0.852 201 N CB -0.662 37.179 38.487 -1.078 0.000 1.003 201 N HN 0.245 nan 8.380 nan 0.000 0.424 202 I N 0.702 120.950 120.570 -0.537 0.000 2.252 202 I HA -0.183 3.984 4.170 -0.006 0.000 0.245 202 I C 2.148 178.031 176.117 -0.390 0.000 1.102 202 I CA 0.650 61.726 61.300 -0.372 0.000 1.385 202 I CB -0.250 37.495 38.000 -0.426 0.000 1.064 202 I HN -0.116 nan 8.210 nan 0.000 0.414 203 V N 0.781 120.422 119.914 -0.456 0.000 2.332 203 V HA -0.275 3.841 4.120 -0.006 0.000 0.248 203 V C 2.390 178.284 176.094 -0.334 0.000 1.055 203 V CA 1.849 63.924 62.300 -0.375 0.000 1.038 203 V CB -0.651 31.097 31.823 -0.125 0.000 0.651 203 V HN 0.439 nan 8.190 nan 0.000 0.450 204 E N -0.724 119.257 120.200 -0.365 0.000 2.110 204 E HA -0.235 4.112 4.350 -0.006 0.000 0.193 204 E C 2.046 178.502 176.600 -0.240 0.000 0.988 204 E CA 1.516 57.665 56.400 -0.418 0.000 0.804 204 E CB -0.198 29.286 29.700 -0.360 0.000 0.745 204 E HN 0.661 nan 8.360 nan 0.000 0.458 205 F N 0.622 120.416 119.950 -0.260 0.000 2.146 205 F HA -0.232 4.292 4.527 -0.005 0.000 0.298 205 F C 1.943 177.645 175.800 -0.163 0.000 1.096 205 F CA 1.204 59.081 58.000 -0.204 0.000 1.275 205 F CB -0.355 38.535 39.000 -0.183 0.000 1.008 205 F HN -0.037 nan 8.300 nan 0.000 0.480 206 Y N 0.746 120.754 120.300 -0.486 0.000 2.193 206 Y HA -0.214 4.333 4.550 -0.006 0.000 0.285 206 Y C 2.270 177.849 175.900 -0.535 0.000 1.166 206 Y CA 1.432 59.194 58.100 -0.564 0.000 1.181 206 Y CB -0.982 37.167 38.460 -0.517 0.000 0.976 206 Y HN 0.123 nan 8.280 nan 0.000 0.520 207 L N -1.600 119.433 121.223 -0.317 0.000 2.554 207 L HA 0.100 4.437 4.340 -0.006 0.000 0.226 207 L C 1.771 178.468 176.870 -0.288 0.000 1.137 207 L CA 0.817 55.479 54.840 -0.297 0.000 0.863 207 L CB -0.526 41.339 42.059 -0.323 0.000 0.985 207 L HN 0.415 nan 8.230 nan 0.000 0.451 208 G N -0.143 108.437 108.800 -0.368 0.000 2.143 208 G HA2 -0.295 3.662 3.960 -0.006 0.000 0.249 208 G HA3 -0.295 3.662 3.960 -0.006 0.000 0.249 208 G C 0.694 175.464 174.900 -0.217 0.000 0.981 208 G CA 0.492 45.403 45.100 -0.314 0.000 0.665 208 G HN 0.346 nan 8.290 nan 0.000 0.528 209 N N 0.113 118.683 118.700 -0.216 0.000 2.216 209 N HA 0.120 4.856 4.740 -0.006 0.000 0.183 209 N C 1.379 176.832 175.510 -0.096 0.000 1.017 209 N CA 1.654 54.612 53.050 -0.154 0.000 0.861 209 N CB -0.009 38.360 38.487 -0.197 0.000 0.986 209 N HN 0.945 nan 8.380 nan 0.000 0.428 210 I N -3.419 117.107 120.570 -0.072 0.000 3.145 210 I HA 0.502 4.669 4.170 -0.006 0.000 0.313 210 I C -0.071 176.108 176.117 0.103 0.000 1.122 210 I CA -1.278 60.026 61.300 0.007 0.000 0.987 210 I CB 2.096 40.105 38.000 0.016 0.000 1.236 210 I HN -0.169 nan 8.210 nan 0.000 0.453 211 S N 0.670 116.437 115.700 0.113 0.000 2.617 211 S HA 0.212 4.679 4.470 -0.006 0.000 0.269 211 S C 0.813 175.520 174.600 0.179 0.000 1.292 211 S CA -0.034 58.269 58.200 0.172 0.000 1.010 211 S CB 1.558 64.813 63.200 0.092 0.000 0.944 211 S HN 0.921 nan 8.310 nan 0.000 0.536 212 E N 0.493 120.772 120.200 0.131 0.000 2.118 212 E HA -0.292 4.055 4.350 -0.006 0.000 0.195 212 E C 2.064 178.605 176.600 -0.098 0.000 0.992 212 E CA 1.541 57.802 56.400 -0.232 0.000 0.804 212 E CB -0.201 29.392 29.700 -0.177 0.000 0.741 212 E HN 0.853 nan 8.360 nan 0.000 0.458 213 Q N -0.343 119.456 119.800 -0.001 0.000 2.084 213 Q HA -0.148 4.188 4.340 -0.006 0.000 0.202 213 Q C 1.965 177.976 176.000 0.018 0.000 0.978 213 Q CA 1.984 57.794 55.803 0.012 0.000 0.844 213 Q CB -0.031 28.726 28.738 0.030 0.000 0.898 213 Q HN 0.222 nan 8.270 nan 0.000 0.426 214 T N 1.567 116.136 114.554 0.026 0.000 2.746 214 T HA -0.101 4.245 4.350 -0.006 0.000 0.267 214 T C 0.896 175.615 174.700 0.033 0.000 1.039 214 T CA 0.656 62.775 62.100 0.032 0.000 1.142 214 T CB -0.313 68.575 68.868 0.034 0.000 0.866 214 T HN 0.223 nan 8.240 nan 0.000 0.444 218 R N 1.334 121.923 120.500 0.148 0.000 2.092 218 R HA -0.001 4.335 4.340 -0.006 0.000 0.231 218 R C 2.305 178.797 176.300 0.319 0.000 1.119 218 R CA 1.222 57.461 56.100 0.232 0.000 0.970 218 R CB -0.176 30.268 30.300 0.241 0.000 0.864 218 R HN 0.050 nan 8.270 nan 0.000 0.440 219 L N 1.990 123.405 121.223 0.321 0.000 2.012 219 L HA -0.180 4.157 4.340 -0.006 0.000 0.210 219 L C 1.542 178.371 176.870 -0.068 0.000 1.073 219 L CA 1.928 56.758 54.840 -0.017 0.000 0.748 219 L CB -0.749 41.297 42.059 -0.022 0.000 0.891 219 L HN 0.038 nan 8.230 nan 0.000 0.431 220 K N -0.204 120.209 120.400 0.021 0.000 2.063 220 K HA -0.123 4.194 4.320 -0.006 0.000 0.208 220 K C 2.053 178.672 176.600 0.032 0.000 1.048 220 K CA 1.549 57.849 56.287 0.022 0.000 0.928 220 K CB -0.311 32.209 32.500 0.033 0.000 0.713 220 K HN 0.498 nan 8.250 nan 0.000 0.442 221 A N 1.327 124.182 122.820 0.058 0.000 1.969 221 A HA -0.205 4.111 4.320 -0.006 0.000 0.218 221 A C 1.794 179.422 177.584 0.074 0.000 1.169 221 A CA 1.965 54.044 52.037 0.069 0.000 0.635 221 A CB -0.360 18.694 19.000 0.089 0.000 0.810 221 A HN 0.335 nan 8.150 nan 0.000 0.445 222 D N -0.555 119.887 120.400 0.070 0.000 2.213 222 D HA 0.244 4.881 4.640 -0.006 0.000 0.205 222 D C 1.010 177.350 176.300 0.067 0.000 0.961 222 D CA 0.727 54.772 54.000 0.075 0.000 0.853 222 D CB -0.171 40.633 40.800 0.006 0.000 0.967 222 D HN 0.408 nan 8.370 nan 0.000 0.496 223 A N -0.546 122.303 122.820 0.048 0.000 2.445 223 A HA 0.350 4.667 4.320 -0.006 0.000 0.242 223 A C 1.243 178.836 177.584 0.015 0.000 1.075 223 A CA 0.615 52.681 52.037 0.049 0.000 0.777 223 A CB 0.351 19.377 19.000 0.043 0.000 1.013 223 A HN 0.371 nan 8.150 nan 0.000 0.493 224 T N -1.874 112.674 114.554 -0.010 0.000 2.971 224 T HA 0.331 4.678 4.350 -0.006 0.000 0.252 224 T C 0.042 174.736 174.700 -0.010 0.000 1.022 224 T CA 0.628 62.727 62.100 -0.002 0.000 0.980 224 T CB -0.149 68.719 68.868 0.000 0.000 1.044 224 T HN 0.907 nan 8.240 nan 0.000 0.501 225 D N 0.064 120.449 120.400 -0.026 0.000 2.738 225 D HA 0.175 4.812 4.640 -0.006 0.000 0.308 225 D C 0.291 176.566 176.300 -0.041 0.000 1.311 225 D CA -0.772 53.211 54.000 -0.028 0.000 0.799 225 D CB 0.495 41.279 40.800 -0.027 0.000 1.332 225 D HN -0.112 nan 8.370 nan 0.000 0.441 226 N N -1.004 117.672 118.700 -0.039 0.000 2.188 226 N HA -0.167 4.569 4.740 -0.006 0.000 0.184 226 N C 1.717 177.186 175.510 -0.068 0.000 1.018 226 N CA 2.860 55.883 53.050 -0.045 0.000 0.858 226 N CB -0.081 38.384 38.487 -0.037 0.000 0.989 226 N HN 0.545 nan 8.380 nan 0.000 0.426 227 T N -1.687 112.821 114.554 -0.076 0.000 2.821 227 T HA -0.111 4.236 4.350 -0.006 0.000 0.267 227 T C 1.995 176.613 174.700 -0.137 0.000 1.046 227 T CA 1.986 64.022 62.100 -0.106 0.000 1.139 227 T CB -0.786 68.022 68.868 -0.101 0.000 0.871 227 T HN 0.325 nan 8.240 nan 0.000 0.454 228 S N 1.407 117.024 115.700 -0.139 0.000 2.402 228 S HA -0.019 4.447 4.470 -0.006 0.000 0.229 228 S C 2.017 176.456 174.600 -0.268 0.000 1.021 228 S CA 1.044 59.103 58.200 -0.235 0.000 0.974 228 S CB -0.896 62.161 63.200 -0.237 0.000 0.800 228 S HN 0.429 nan 8.310 nan 0.000 0.484 229 L N 2.366 123.509 121.223 -0.133 0.000 2.012 229 L HA 0.087 4.424 4.340 -0.006 0.000 0.210 229 L C 2.722 179.562 176.870 -0.051 0.000 1.073 229 L CA 1.887 56.691 54.840 -0.060 0.000 0.748 229 L CB -1.309 40.731 42.059 -0.031 0.000 0.891 229 L HN 0.347 nan 8.230 nan 0.000 0.431 230 A N -0.861 121.912 122.820 -0.079 0.000 1.908 230 A HA -0.243 4.074 4.320 -0.006 0.000 0.218 230 A C 2.165 179.695 177.584 -0.090 0.000 1.181 230 A CA 1.938 53.926 52.037 -0.082 0.000 0.627 230 A CB -0.673 18.249 19.000 -0.129 0.000 0.818 230 A HN 0.640 nan 8.150 nan 0.000 0.445 231 E N -1.186 118.929 120.200 -0.141 0.000 2.106 231 E HA -0.185 4.162 4.350 -0.006 0.000 0.192 231 E C 1.854 178.565 176.600 0.185 0.000 0.984 231 E CA 1.225 57.582 56.400 -0.072 0.000 0.806 231 E CB -0.303 29.360 29.700 -0.062 0.000 0.750 231 E HN 0.855 nan 8.360 nan 0.000 0.458 232 H N 0.248 119.335 119.070 0.029 0.000 2.353 232 H HA -0.059 4.493 4.556 -0.005 0.000 0.300 232 H C 2.175 177.540 175.328 0.061 0.000 1.090 232 H CA 0.783 56.805 56.048 -0.045 0.000 1.327 232 H CB 0.133 29.674 29.762 -0.369 0.000 1.383 232 H HN 0.066 nan 8.280 nan 0.000 0.508 233 L N -0.502 120.826 121.223 0.175 0.000 2.141 233 L HA -0.162 4.175 4.340 -0.006 0.000 0.209 233 L C 2.700 179.695 176.870 0.209 0.000 1.094 233 L CA 0.705 55.637 54.840 0.154 0.000 0.763 233 L CB -0.252 41.860 42.059 0.088 0.000 0.908 233 L HN 0.222 nan 8.230 nan 0.000 0.437 234 S N -0.042 115.790 115.700 0.220 0.000 2.345 234 S HA -0.192 4.275 4.470 -0.006 0.000 0.220 234 S C 1.841 176.678 174.600 0.395 0.000 1.031 234 S CA 1.449 59.813 58.200 0.273 0.000 0.996 234 S CB -0.030 63.286 63.200 0.194 0.000 0.882 234 S HN 0.431 nan 8.310 nan 0.000 0.445 235 E N -0.104 120.378 120.200 0.471 0.000 2.051 235 E HA -0.099 4.248 4.350 -0.006 0.000 0.192 235 E C 2.228 179.200 176.600 0.620 0.000 0.991 235 E CA 1.767 58.484 56.400 0.528 0.000 0.799 235 E CB -0.329 29.703 29.700 0.554 0.000 0.748 235 E HN 0.497 nan 8.360 nan 0.000 0.449 236 T N 1.150 116.023 114.554 0.532 0.000 2.770 236 T HA -0.075 4.272 4.350 -0.006 0.000 0.263 236 T C 1.592 176.501 174.700 0.349 0.000 1.039 236 T CA 0.872 63.260 62.100 0.480 0.000 1.142 236 T CB -0.202 68.911 68.868 0.408 0.000 0.868 236 T HN 0.090 nan 8.240 nan 0.000 0.435 237 N N 0.906 119.778 118.700 0.286 0.000 2.149 237 N HA -0.064 4.673 4.740 -0.006 0.000 0.188 237 N C 1.567 177.225 175.510 0.247 0.000 1.019 237 N CA 0.839 54.017 53.050 0.214 0.000 0.857 237 N CB -0.469 38.125 38.487 0.180 0.000 0.997 237 N HN 0.348 nan 8.380 nan 0.000 0.426 238 F N 1.179 121.248 119.950 0.198 0.000 2.075 238 F HA -0.206 4.318 4.527 -0.005 0.000 0.297 238 F C 1.899 177.781 175.800 0.136 0.000 1.113 238 F CA 1.395 59.522 58.000 0.213 0.000 1.218 238 F CB -0.634 38.388 39.000 0.036 0.000 0.984 238 F HN -0.047 nan 8.300 nan 0.000 0.472 239 Y N 0.305 120.746 120.300 0.235 0.000 2.242 239 Y HA -0.143 4.404 4.550 -0.005 0.000 0.291 239 Y C 2.371 178.419 175.900 0.247 0.000 1.137 239 Y CA 1.350 59.527 58.100 0.128 0.000 1.181 239 Y CB -0.869 37.647 38.460 0.093 0.000 0.989 239 Y HN 0.078 nan 8.280 nan 0.000 0.527 240 L N -1.036 120.367 121.223 0.301 0.000 2.083 240 L HA -0.159 4.177 4.340 -0.006 0.000 0.209 240 L C 2.653 179.680 176.870 0.262 0.000 1.083 240 L CA 1.331 56.342 54.840 0.285 0.000 0.752 240 L CB -1.071 41.081 42.059 0.156 0.000 0.899 240 L HN 0.327 nan 8.230 nan 0.000 0.433 241 G N -0.270 108.482 108.800 -0.079 0.000 2.422 241 G HA2 -0.203 3.754 3.960 -0.006 0.000 0.218 241 G HA3 -0.203 3.754 3.960 -0.006 0.000 0.218 241 G C 1.696 176.428 174.900 -0.280 0.000 1.146 241 G CA 0.328 45.083 45.100 -0.577 0.000 0.769 241 G HN 0.134 nan 8.290 nan 0.000 0.547 242 K N -0.074 120.303 120.400 -0.038 0.000 2.097 242 K HA -0.072 4.245 4.320 -0.006 0.000 0.205 242 K C 2.057 178.746 176.600 0.148 0.000 1.050 242 K CA 0.899 57.259 56.287 0.122 0.000 0.938 242 K CB -0.648 31.861 32.500 0.016 0.000 0.718 242 K HN 0.516 nan 8.250 nan 0.000 0.442 243 Y N 0.461 120.787 120.300 0.044 0.000 2.114 243 Y HA -0.278 4.268 4.550 -0.006 0.000 0.284 243 Y C 2.095 177.928 175.900 -0.113 0.000 1.143 243 Y CA 1.542 59.573 58.100 -0.115 0.000 1.135 243 Y CB -0.649 37.761 38.460 -0.082 0.000 0.980 243 Y HN -0.002 nan 8.280 nan 0.000 0.499 244 Y N -0.592 119.667 120.300 -0.069 0.000 2.181 244 Y HA -0.237 4.310 4.550 -0.006 0.000 0.288 244 Y C 2.390 178.199 175.900 -0.153 0.000 1.146 244 Y CA 1.396 59.385 58.100 -0.184 0.000 1.164 244 Y CB -0.520 37.914 38.460 -0.043 0.000 0.982 244 Y HN 0.288 nan 8.280 nan 0.000 0.515 245 L N -0.045 121.226 121.223 0.081 0.000 2.046 245 L HA -0.212 4.124 4.340 -0.006 0.000 0.208 245 L C 2.552 179.439 176.870 0.028 0.000 1.077 245 L CA 2.164 57.062 54.840 0.098 0.000 0.747 245 L CB -0.926 41.269 42.059 0.227 0.000 0.896 245 L HN 0.265 nan 8.230 nan 0.000 0.432 246 S N -1.001 114.681 115.700 -0.030 0.000 2.402 246 S HA -0.149 4.317 4.470 -0.006 0.000 0.229 246 S C 1.902 176.418 174.600 -0.140 0.000 1.021 246 S CA 1.236 59.392 58.200 -0.073 0.000 0.974 246 S CB -0.958 62.192 63.200 -0.083 0.000 0.800 246 S HN 0.514 nan 8.310 nan 0.000 0.484 247 L N 1.165 122.244 121.223 -0.239 0.000 2.622 247 L HA 0.217 4.554 4.340 -0.006 0.000 0.233 247 L C 1.940 178.755 176.870 -0.091 0.000 1.156 247 L CA 0.443 55.157 54.840 -0.210 0.000 0.866 247 L CB -1.127 40.739 42.059 -0.321 0.000 0.980 247 L HN 0.637 nan 8.230 nan 0.000 0.448 248 G N 0.300 109.074 108.800 -0.042 0.000 2.136 248 G HA2 -0.289 3.668 3.960 -0.006 0.000 0.242 248 G HA3 -0.289 3.668 3.960 -0.006 0.000 0.242 248 G C 0.009 174.924 174.900 0.025 0.000 0.989 248 G CA 0.302 45.402 45.100 -0.001 0.000 0.682 248 G HN 0.410 nan 8.290 nan 0.000 0.522 249 D N 0.460 120.890 120.400 0.049 0.000 2.479 249 D HA 0.468 5.104 4.640 -0.006 0.000 0.218 249 D C 1.592 177.924 176.300 0.054 0.000 1.131 249 D CA -0.749 53.294 54.000 0.072 0.000 0.916 249 D CB 0.379 41.278 40.800 0.165 0.000 1.022 249 D HN -0.031 nan 8.370 nan 0.000 0.515 250 L N 2.751 123.999 121.223 0.042 0.000 2.109 250 L HA -0.039 4.298 4.340 -0.006 0.000 0.207 250 L C 1.749 178.633 176.870 0.024 0.000 1.086 250 L CA 1.231 56.103 54.840 0.054 0.000 0.760 250 L CB -0.421 41.673 42.059 0.058 0.000 0.910 250 L HN 0.332 nan 8.230 nan 0.000 0.437 251 D N -1.018 119.379 120.400 -0.004 0.000 2.084 251 D HA -0.121 4.516 4.640 -0.006 0.000 0.196 251 D C 2.310 178.554 176.300 -0.094 0.000 0.985 251 D CA 1.451 55.433 54.000 -0.029 0.000 0.826 251 D CB -0.037 40.743 40.800 -0.032 0.000 0.978 251 D HN 0.156 nan 8.370 nan 0.000 0.456 252 S N 0.604 116.200 115.700 -0.173 0.000 2.368 252 S HA -0.160 4.307 4.470 -0.006 0.000 0.225 252 S C 2.107 176.517 174.600 -0.317 0.000 1.030 252 S CA 1.202 59.180 58.200 -0.370 0.000 0.999 252 S CB -0.310 62.396 63.200 -0.824 0.000 0.844 252 S HN 0.369 nan 8.310 nan 0.000 0.459 253 A N 1.416 124.115 122.820 -0.201 0.000 1.883 253 A HA -0.153 4.164 4.320 -0.006 0.000 0.217 253 A C 2.364 179.771 177.584 -0.295 0.000 1.186 253 A CA 2.216 54.076 52.037 -0.294 0.000 0.624 253 A CB -1.482 17.468 19.000 -0.083 0.000 0.822 253 A HN 0.478 nan 8.150 nan 0.000 0.444 254 T N 0.249 114.792 114.554 -0.018 0.000 2.708 254 T HA -0.044 4.303 4.350 -0.006 0.000 0.266 254 T C 2.227 176.958 174.700 0.052 0.000 1.037 254 T CA 1.734 63.906 62.100 0.119 0.000 1.146 254 T CB -0.510 68.416 68.868 0.098 0.000 0.865 254 T HN 0.623 nan 8.240 nan 0.000 0.435 255 A N 1.067 123.866 122.820 -0.035 0.000 1.908 255 A HA -0.013 4.303 4.320 -0.006 0.000 0.218 255 A C 2.315 179.876 177.584 -0.037 0.000 1.181 255 A CA 1.284 53.301 52.037 -0.034 0.000 0.627 255 A CB -0.869 18.086 19.000 -0.075 0.000 0.818 255 A HN 0.473 nan 8.150 nan 0.000 0.445 256 L N -1.919 119.224 121.223 -0.133 0.000 2.056 256 L HA -0.151 4.186 4.340 -0.006 0.000 0.207 256 L C 2.517 179.382 176.870 -0.008 0.000 1.078 256 L CA 1.357 56.120 54.840 -0.127 0.000 0.749 256 L CB -0.521 41.391 42.059 -0.246 0.000 0.901 256 L HN 0.468 nan 8.230 nan 0.000 0.433 257 F N 0.076 120.087 119.950 0.102 0.000 2.171 257 F HA -0.210 4.314 4.527 -0.005 0.000 0.300 257 F C 2.526 178.383 175.800 0.095 0.000 1.090 257 F CA 0.928 59.010 58.000 0.136 0.000 1.293 257 F CB -0.171 38.916 39.000 0.145 0.000 1.013 257 F HN -0.053 nan 8.300 nan 0.000 0.486 258 K N 0.461 121.001 120.400 0.234 0.000 2.097 258 K HA -0.105 4.212 4.320 -0.006 0.000 0.205 258 K C 1.921 178.589 176.600 0.114 0.000 1.050 258 K CA 1.013 57.385 56.287 0.142 0.000 0.938 258 K CB -0.306 32.253 32.500 0.098 0.000 0.718 258 K HN 0.274 nan 8.250 nan 0.000 0.442 259 L N 0.527 121.811 121.223 0.102 0.000 2.131 259 L HA -0.184 4.152 4.340 -0.006 0.000 0.210 259 L C 2.501 179.442 176.870 0.119 0.000 1.092 259 L CA 0.935 55.826 54.840 0.085 0.000 0.759 259 L CB -0.474 41.620 42.059 0.058 0.000 0.903 259 L HN 0.221 nan 8.230 nan 0.000 0.435 260 A N -0.420 122.505 122.820 0.175 0.000 1.873 260 A HA -0.131 4.185 4.320 -0.006 0.000 0.215 260 A C 2.283 179.981 177.584 0.190 0.000 1.186 260 A CA 1.592 53.763 52.037 0.223 0.000 0.616 260 A CB -0.782 18.424 19.000 0.343 0.000 0.823 260 A HN 0.162 nan 8.150 nan 0.000 0.442 261 V N 0.078 120.080 119.914 0.145 0.000 2.490 261 V HA -0.222 3.895 4.120 -0.006 0.000 0.250 261 V C 2.961 179.139 176.094 0.140 0.000 1.061 261 V CA 1.685 64.035 62.300 0.084 0.000 1.064 261 V CB -1.165 30.631 31.823 -0.045 0.000 0.670 261 V HN 0.601 nan 8.190 nan 0.000 0.461 262 A N 0.407 123.285 122.820 0.096 0.000 2.070 262 A HA -0.208 4.109 4.320 -0.006 0.000 0.220 262 A C 1.984 179.589 177.584 0.034 0.000 1.159 262 A CA 1.652 53.728 52.037 0.065 0.000 0.656 262 A CB -0.606 18.426 19.000 0.053 0.000 0.800 262 A HN 0.641 nan 8.150 nan 0.000 0.453 263 N N 0.112 118.829 118.700 0.029 0.000 2.381 263 N HA -0.125 4.612 4.740 -0.006 0.000 0.182 263 N C -0.117 175.302 175.510 -0.152 0.000 1.025 263 N CA 1.034 54.057 53.050 -0.044 0.000 0.888 263 N CB -0.509 37.955 38.487 -0.038 0.000 0.965 263 N HN 0.671 nan 8.380 nan 0.000 0.438 264 N N -0.545 118.050 118.700 -0.176 0.000 2.754 264 N HA -0.142 4.595 4.740 -0.006 0.000 0.248 264 N C -1.094 173.845 175.510 -0.951 0.000 1.093 264 N CA -0.172 52.554 53.050 -0.539 0.000 0.699 264 N CB -1.026 37.274 38.487 -0.312 0.000 1.016 264 N HN -0.054 nan 8.380 nan 0.000 0.552 265 V N 1.702 121.142 119.914 -0.791 0.000 2.162 265 V HA 0.056 4.172 4.120 -0.006 0.000 0.255 265 V C 1.438 176.955 176.094 -0.962 0.000 1.304 265 V CA -0.294 61.504 62.300 -0.838 0.000 1.198 265 V CB 0.054 31.325 31.823 -0.920 0.000 1.333 265 V HN 0.370 nan 8.190 nan 0.000 0.493 266 H N 3.361 122.033 119.070 -0.663 0.000 2.422 266 H HA -0.122 4.431 4.556 -0.005 0.000 0.298 266 H C 1.915 177.122 175.328 -0.201 0.000 1.098 266 H CA 1.941 57.615 56.048 -0.623 0.000 1.315 266 H CB 0.039 29.659 29.762 -0.237 0.000 1.382 266 H HN 0.770 nan 8.280 nan 0.000 0.523 267 N N 0.464 119.171 118.700 0.011 0.000 2.398 267 N HA -0.076 4.660 4.740 -0.006 0.000 0.188 267 N C 0.173 175.852 175.510 0.281 0.000 1.122 267 N CA -0.109 53.047 53.050 0.176 0.000 0.866 267 N CB -0.802 37.800 38.487 0.192 0.000 0.970 267 N HN 0.138 nan 8.380 nan 0.000 0.462 268 F N 0.113 120.049 119.950 -0.023 0.000 2.443 268 F HA 0.096 4.620 4.527 -0.006 0.000 0.353 268 F C 1.737 177.521 175.800 -0.027 0.000 1.101 268 F CA -1.089 56.904 58.000 -0.013 0.000 1.226 268 F CB 1.393 40.383 39.000 -0.018 0.000 1.140 268 F HN -0.211 nan 8.300 nan 0.000 0.557 269 V N 3.279 123.239 119.914 0.076 0.000 2.277 269 V HA -0.360 3.757 4.120 -0.006 0.000 0.253 269 V C 1.747 177.783 176.094 -0.096 0.000 1.067 269 V CA 2.299 64.609 62.300 0.017 0.000 1.047 269 V CB -0.437 31.452 31.823 0.110 0.000 0.649 269 V HN 0.729 nan 8.190 nan 0.000 0.447 270 E N -1.343 118.787 120.200 -0.118 0.000 2.150 270 E HA -0.195 4.152 4.350 -0.006 0.000 0.193 270 E C 2.153 178.632 176.600 -0.201 0.000 0.985 270 E CA 1.223 57.345 56.400 -0.464 0.000 0.814 270 E CB -0.337 29.294 29.700 -0.116 0.000 0.752 270 E HN 0.731 nan 8.360 nan 0.000 0.466 271 H N 1.014 120.059 119.070 -0.043 0.000 2.299 271 H HA 0.028 4.580 4.556 -0.006 0.000 0.302 271 H C 1.922 177.178 175.328 -0.119 0.000 1.078 271 H CA 1.540 57.577 56.048 -0.018 0.000 1.323 271 H CB 0.234 30.002 29.762 0.009 0.000 1.381 271 H HN 0.028 nan 8.280 nan 0.000 0.498 272 R N -0.521 119.884 120.500 -0.159 0.000 2.091 272 R HA -0.179 4.158 4.340 -0.006 0.000 0.238 272 R C 2.243 178.212 176.300 -0.552 0.000 1.136 272 R CA 1.969 57.820 56.100 -0.414 0.000 0.959 272 R CB -0.392 29.467 30.300 -0.735 0.000 0.856 272 R HN 0.466 nan 8.270 nan 0.000 0.437 273 Y N -0.269 119.975 120.300 -0.093 0.000 2.490 273 Y HA 0.123 4.670 4.550 -0.005 0.000 0.285 273 Y C 2.424 178.325 175.900 0.002 0.000 1.117 273 Y CA 0.107 58.168 58.100 -0.065 0.000 1.262 273 Y CB -0.030 38.512 38.460 0.137 0.000 1.043 273 Y HN 0.101 nan 8.280 nan 0.000 0.553 274 A N 0.682 123.538 122.820 0.059 0.000 1.902 274 A HA -0.163 4.154 4.320 -0.006 0.000 0.217 274 A C 2.124 179.644 177.584 -0.108 0.000 1.181 274 A CA 1.424 53.503 52.037 0.070 0.000 0.623 274 A CB -0.968 18.207 19.000 0.293 0.000 0.818 274 A HN 0.485 nan 8.150 nan 0.000 0.443 275 L N -1.152 119.989 121.223 -0.137 0.000 2.046 275 L HA -0.184 4.153 4.340 -0.006 0.000 0.208 275 L C 2.567 179.388 176.870 -0.082 0.000 1.077 275 L CA 1.234 55.999 54.840 -0.124 0.000 0.747 275 L CB -0.472 41.485 42.059 -0.169 0.000 0.896 275 L HN 0.483 nan 8.230 nan 0.000 0.432 276 L N -0.279 120.904 121.223 -0.067 0.000 2.017 276 L HA -0.197 4.139 4.340 -0.006 0.000 0.208 276 L C 2.571 179.399 176.870 -0.070 0.000 1.073 276 L CA 1.794 56.607 54.840 -0.045 0.000 0.745 276 L CB -0.620 41.422 42.059 -0.030 0.000 0.894 276 L HN 0.200 nan 8.230 nan 0.000 0.432 277 E N -0.303 119.811 120.200 -0.144 0.000 2.110 277 E HA -0.216 4.131 4.350 -0.006 0.000 0.193 277 E C 2.317 178.848 176.600 -0.116 0.000 0.988 277 E CA 1.480 57.751 56.400 -0.216 0.000 0.804 277 E CB -0.330 28.909 29.700 -0.769 0.000 0.745 277 E HN 0.537 nan 8.360 nan 0.000 0.458 278 L N 0.666 121.832 121.223 -0.096 0.000 2.156 278 L HA -0.095 4.242 4.340 -0.006 0.000 0.208 278 L C 2.687 179.576 176.870 0.033 0.000 1.095 278 L CA 0.861 55.720 54.840 0.032 0.000 0.770 278 L CB -0.267 41.825 42.059 0.054 0.000 0.914 278 L HN 0.080 nan 8.230 nan 0.000 0.439 279 S N 0.105 115.810 115.700 0.008 0.000 2.383 279 S HA -0.112 4.354 4.470 -0.006 0.000 0.227 279 S C 1.994 176.616 174.600 0.037 0.000 1.026 279 S CA 0.934 59.145 58.200 0.017 0.000 0.981 279 S CB -0.149 63.053 63.200 0.003 0.000 0.818 279 S HN 0.322 nan 8.310 nan 0.000 0.472 280 L N 0.794 122.046 121.223 0.048 0.000 2.056 280 L HA -0.037 4.300 4.340 -0.006 0.000 0.207 280 L C 2.497 179.414 176.870 0.078 0.000 1.078 280 L CA 1.061 55.946 54.840 0.074 0.000 0.749 280 L CB -0.579 41.542 42.059 0.103 0.000 0.901 280 L HN 0.320 nan 8.230 nan 0.000 0.433 281 L N -0.380 120.896 121.223 0.088 0.000 2.083 281 L HA -0.127 4.210 4.340 -0.006 0.000 0.209 281 L C 2.598 179.512 176.870 0.074 0.000 1.083 281 L CA 1.347 56.246 54.840 0.099 0.000 0.752 281 L CB -0.937 41.205 42.059 0.138 0.000 0.899 281 L HN 0.314 nan 8.230 nan 0.000 0.433 282 G N -1.428 107.409 108.800 0.062 0.000 2.408 282 G HA2 -0.188 3.768 3.960 -0.006 0.000 0.215 282 G HA3 -0.188 3.768 3.960 -0.006 0.000 0.215 282 G C 1.484 176.407 174.900 0.039 0.000 1.156 282 G CA 0.064 45.192 45.100 0.047 0.000 0.793 282 G HN 0.316 nan 8.290 nan 0.000 0.535 283 Q N 0.592 120.416 119.800 0.040 0.000 2.152 283 Q HA -0.005 4.332 4.340 -0.006 0.000 0.206 283 Q C 1.761 177.783 176.000 0.037 0.000 0.985 283 Q CA 1.039 56.863 55.803 0.036 0.000 0.863 283 Q CB -0.526 28.237 28.738 0.040 0.000 0.904 283 Q HN 0.635 nan 8.270 nan 0.000 0.422 284 D N 0.000 120.426 120.400 0.044 0.000 6.856 284 D HA 0.000 4.637 4.640 -0.006 0.000 0.175 284 D CA 0.000 54.025 54.000 0.042 0.000 0.868 284 D CB 0.000 40.830 40.800 0.050 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683