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 2fvz_1_D DATA FIRST_RESID 16 DATA SEQUENCE WEECFQAAVQ LALRAGQIIR KALTEEXXXX XXXXXXXXXT ETDHLVEDLI DATA SEQUENCE ISELRERFPS HRFIAEEXXX XXAKcVLTHS PTWIIDPIDG TCNFVHRFPT DATA SEQUENCE VAVSIGFAVR QELEFGVIYH CTEERLYTGR RGRGAFCNGQ RLRVSGETDL DATA SEQUENCE SKALVLTEIG PKRDPATLKL FLSNMERLLH AKAHGVRVIG SSTLALCHLA DATA SEQUENCE SGAADAYYQF GLHcWDLAAA TVIIREAGGI VIDTSGGPLD LMACRVVAAS DATA SEQUENCE TREMAMLIAQ AL 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 16 W HA 0.000 nan 4.660 nan 0.000 0.303 16 W C 0.000 176.481 176.519 -0.063 0.000 1.175 16 W CA 0.000 57.328 57.345 -0.028 0.000 1.226 16 W CB 0.000 29.421 29.460 -0.064 0.000 1.126 17 E N 0.624 120.876 120.200 0.088 0.000 2.070 17 E HA -0.232 4.120 4.350 0.004 0.000 0.197 17 E C 1.891 178.551 176.600 0.100 0.000 1.004 17 E CA 1.698 58.130 56.400 0.053 0.000 0.805 17 E CB 0.126 29.838 29.700 0.020 0.000 0.744 17 E HN 0.387 nan 8.360 nan 0.000 0.451 18 E N 0.175 120.444 120.200 0.115 0.000 2.065 18 E HA -0.208 4.144 4.350 0.004 0.000 0.201 18 E C 2.250 179.010 176.600 0.266 0.000 1.016 18 E CA 1.183 57.688 56.400 0.175 0.000 0.818 18 E CB -0.294 29.526 29.700 0.200 0.000 0.749 18 E HN 0.272 nan 8.360 nan 0.000 0.453 19 C N -0.105 119.371 119.300 0.293 0.000 2.462 19 C HA -0.131 4.332 4.460 0.004 0.000 0.278 19 C C 2.562 177.658 174.990 0.177 0.000 1.253 19 C CA 0.732 59.956 59.018 0.344 0.000 1.713 19 C CB -1.407 26.410 27.740 0.129 0.000 2.049 19 C HN 0.525 nan 8.230 nan 0.000 0.477 20 F N 1.477 121.158 119.950 -0.448 0.000 2.065 20 F HA -0.286 4.243 4.527 0.004 0.000 0.298 20 F C 2.483 178.120 175.800 -0.271 0.000 1.112 20 F CA 2.315 59.773 58.000 -0.902 0.000 1.212 20 F CB -0.418 38.071 39.000 -0.852 0.000 0.975 20 F HN 0.139 nan 8.300 nan 0.000 0.476 21 Q N 0.499 120.267 119.800 -0.053 0.000 2.437 21 Q HA -0.002 4.340 4.340 0.004 0.000 0.210 21 Q C 1.917 177.881 176.000 -0.060 0.000 0.972 21 Q CA 1.095 56.853 55.803 -0.075 0.000 0.903 21 Q CB -0.446 28.321 28.738 0.048 0.000 0.967 21 Q HN 0.525 nan 8.270 nan 0.000 0.486 22 A N -0.293 122.551 122.820 0.040 0.000 1.872 22 A HA 0.025 4.348 4.320 0.004 0.000 0.214 22 A C 2.191 179.783 177.584 0.013 0.000 1.187 22 A CA 1.484 53.579 52.037 0.097 0.000 0.614 22 A CB -0.949 18.256 19.000 0.341 0.000 0.826 22 A HN 0.426 nan 8.150 nan 0.000 0.442 23 A N -0.504 122.339 122.820 0.039 0.000 1.898 23 A HA 0.029 4.351 4.320 0.004 0.000 0.216 23 A C 2.208 179.735 177.584 -0.096 0.000 1.181 23 A CA 1.679 53.740 52.037 0.041 0.000 0.620 23 A CB -0.995 18.209 19.000 0.339 0.000 0.819 23 A HN 0.372 nan 8.150 nan 0.000 0.442 24 V N 0.202 119.947 119.914 -0.282 0.000 2.324 24 V HA -0.304 3.819 4.120 0.004 0.000 0.250 24 V C 2.772 178.760 176.094 -0.176 0.000 1.060 24 V CA 2.455 64.582 62.300 -0.288 0.000 1.042 24 V CB -0.736 30.841 31.823 -0.410 0.000 0.650 24 V HN 0.745 nan 8.190 nan 0.000 0.450 25 Q N -0.233 119.485 119.800 -0.137 0.000 2.230 25 Q HA -0.075 4.267 4.340 0.004 0.000 0.202 25 Q C 1.808 177.747 176.000 -0.102 0.000 0.963 25 Q CA 1.639 57.378 55.803 -0.107 0.000 0.866 25 Q CB -0.288 28.406 28.738 -0.072 0.000 0.931 25 Q HN 0.666 nan 8.270 nan 0.000 0.452 26 L N -0.778 120.395 121.223 -0.084 0.000 2.168 26 L HA 0.190 4.532 4.340 0.004 0.000 0.203 26 L C 2.374 179.207 176.870 -0.061 0.000 1.078 26 L CA 0.718 55.520 54.840 -0.062 0.000 0.780 26 L CB -0.823 41.209 42.059 -0.044 0.000 0.939 26 L HN 0.184 nan 8.230 nan 0.000 0.451 27 A N 0.609 123.394 122.820 -0.059 0.000 1.958 27 A HA -0.198 4.124 4.320 0.004 0.000 0.221 27 A C 2.259 179.703 177.584 -0.233 0.000 1.178 27 A CA 1.829 53.838 52.037 -0.048 0.000 0.642 27 A CB -0.762 18.240 19.000 0.004 0.000 0.816 27 A HN 0.394 nan 8.150 nan 0.000 0.453 28 L N -2.233 118.789 121.223 -0.335 0.000 2.127 28 L HA -0.023 4.320 4.340 0.004 0.000 0.203 28 L C 2.700 179.421 176.870 -0.248 0.000 1.080 28 L CA 1.262 55.804 54.840 -0.497 0.000 0.768 28 L CB -0.433 41.401 42.059 -0.374 0.000 0.924 28 L HN 0.321 nan 8.230 nan 0.000 0.444 29 R N 0.801 121.217 120.500 -0.140 0.000 2.070 29 R HA -0.141 4.201 4.340 0.004 0.000 0.232 29 R C 2.389 178.670 176.300 -0.031 0.000 1.138 29 R CA 1.749 57.806 56.100 -0.071 0.000 0.936 29 R CB -0.608 29.659 30.300 -0.054 0.000 0.839 29 R HN 0.302 nan 8.270 nan 0.000 0.429 30 A N -0.165 122.644 122.820 -0.018 0.000 1.903 30 A HA -0.161 4.161 4.320 0.004 0.000 0.219 30 A C 2.380 180.015 177.584 0.084 0.000 1.191 30 A CA 2.098 54.156 52.037 0.034 0.000 0.638 30 A CB -1.687 17.342 19.000 0.049 0.000 0.823 30 A HN 0.589 nan 8.150 nan 0.000 0.451 31 G N -1.195 107.656 108.800 0.086 0.000 2.514 31 G HA2 -0.358 3.604 3.960 0.004 0.000 0.217 31 G HA3 -0.358 3.604 3.960 0.004 0.000 0.217 31 G C 1.620 176.644 174.900 0.207 0.000 1.198 31 G CA 1.153 46.405 45.100 0.254 0.000 0.780 31 G HN 0.591 nan 8.290 nan 0.000 0.565 32 Q N -0.015 119.849 119.800 0.106 0.000 2.152 32 Q HA -0.116 4.226 4.340 0.004 0.000 0.206 32 Q C 2.669 178.722 176.000 0.088 0.000 0.985 32 Q CA 1.215 57.071 55.803 0.089 0.000 0.863 32 Q CB -0.208 28.552 28.738 0.036 0.000 0.904 32 Q HN 0.630 nan 8.270 nan 0.000 0.422 33 I N 0.227 120.847 120.570 0.083 0.000 2.315 33 I HA -0.284 3.888 4.170 0.004 0.000 0.248 33 I C 2.298 178.500 176.117 0.141 0.000 1.117 33 I CA 0.778 62.130 61.300 0.088 0.000 1.404 33 I CB -0.312 37.727 38.000 0.065 0.000 1.071 33 I HN 0.232 nan 8.210 nan 0.000 0.419 34 I N 0.477 121.158 120.570 0.185 0.000 2.113 34 I HA -0.301 3.871 4.170 0.004 0.000 0.238 34 I C 2.813 179.059 176.117 0.214 0.000 1.070 34 I CA 1.369 62.844 61.300 0.292 0.000 1.332 34 I CB -0.518 37.671 38.000 0.315 0.000 1.044 34 I HN 0.168 nan 8.210 nan 0.000 0.402 35 R N 0.995 121.584 120.500 0.148 0.000 2.113 35 R HA -0.260 4.082 4.340 0.004 0.000 0.244 35 R C 2.325 178.655 176.300 0.050 0.000 1.142 35 R CA 1.978 58.121 56.100 0.072 0.000 0.953 35 R CB -0.195 30.155 30.300 0.082 0.000 0.860 35 R HN 0.242 nan 8.270 nan 0.000 0.438 36 K N -0.502 119.943 120.400 0.075 0.000 1.975 36 K HA -0.223 4.100 4.320 0.004 0.000 0.225 36 K C 1.968 178.615 176.600 0.077 0.000 1.050 36 K CA 1.895 58.221 56.287 0.065 0.000 0.992 36 K CB -0.378 32.162 32.500 0.068 0.000 0.738 36 K HN 0.255 nan 8.250 nan 0.000 0.446 37 A N 1.154 124.059 122.820 0.141 0.000 1.997 37 A HA -0.201 4.122 4.320 0.004 0.000 0.221 37 A C 2.137 179.831 177.584 0.182 0.000 1.172 37 A CA 1.581 53.744 52.037 0.210 0.000 0.645 37 A CB -0.747 18.444 19.000 0.320 0.000 0.813 37 A HN 0.410 nan 8.150 nan 0.000 0.454 38 L N -1.127 120.107 121.223 0.018 0.000 2.191 38 L HA -0.153 4.190 4.340 0.004 0.000 0.212 38 L C 2.634 179.408 176.870 -0.159 0.000 1.103 38 L CA 1.662 56.289 54.840 -0.355 0.000 0.769 38 L CB -0.554 41.238 42.059 -0.445 0.000 0.908 38 L HN 0.372 nan 8.230 nan 0.000 0.438 39 T N -0.769 113.752 114.554 -0.054 0.000 2.962 39 T HA -0.090 4.262 4.350 0.004 0.000 0.270 39 T C 1.157 175.848 174.700 -0.015 0.000 1.088 39 T CA 0.501 62.582 62.100 -0.032 0.000 1.127 39 T CB -0.039 68.825 68.868 -0.007 0.000 0.883 39 T HN 0.368 nan 8.240 nan 0.000 0.493 40 E N 1.041 121.244 120.200 0.006 0.000 4.503 40 E HA 0.086 4.438 4.350 0.004 0.000 0.581 40 E C 0.230 176.834 176.600 0.007 0.000 1.030 40 E CA 0.677 57.089 56.400 0.020 0.000 3.954 40 E CB 0.142 29.872 29.700 0.050 0.000 1.941 40 E HN 0.287 nan 8.360 nan 0.000 0.309 56 E N 1.358 121.384 120.200 -0.289 0.000 2.204 56 E HA -0.054 4.298 4.350 0.004 0.000 0.194 56 E C 1.621 178.124 176.600 -0.162 0.000 0.989 56 E CA 1.844 58.113 56.400 -0.217 0.000 0.824 56 E CB -0.286 29.361 29.700 -0.088 0.000 0.756 56 E HN 0.250 nan 8.360 nan 0.000 0.477 57 T N 1.342 115.782 114.554 -0.189 0.000 2.737 57 T HA -0.209 4.143 4.350 0.004 0.000 0.265 57 T C 1.487 176.100 174.700 -0.145 0.000 1.038 57 T CA 1.436 63.453 62.100 -0.139 0.000 1.144 57 T CB -0.552 68.222 68.868 -0.157 0.000 0.866 57 T HN 0.420 nan 8.240 nan 0.000 0.434 58 D N 0.558 120.806 120.400 -0.254 0.000 2.133 58 D HA -0.221 4.421 4.640 0.004 0.000 0.195 58 D C 1.708 177.995 176.300 -0.023 0.000 0.997 58 D CA 1.442 55.337 54.000 -0.175 0.000 0.840 58 D CB -0.188 40.464 40.800 -0.246 0.000 0.947 58 D HN 0.412 nan 8.370 nan 0.000 0.452 59 H N -0.167 118.843 119.070 -0.099 0.000 2.389 59 H HA -0.026 4.533 4.556 0.005 0.000 0.299 59 H C 2.193 177.479 175.328 -0.070 0.000 1.081 59 H CA 0.510 56.508 56.048 -0.083 0.000 1.345 59 H CB -0.506 29.211 29.762 -0.075 0.000 1.393 59 H HN 0.191 nan 8.280 nan 0.000 0.520 60 L N -0.115 121.145 121.223 0.062 0.000 2.083 60 L HA -0.127 4.215 4.340 0.004 0.000 0.209 60 L C 2.511 179.385 176.870 0.008 0.000 1.083 60 L CA 0.858 55.710 54.840 0.021 0.000 0.752 60 L CB -0.502 41.562 42.059 0.008 0.000 0.899 60 L HN 0.064 nan 8.230 nan 0.000 0.433 61 V N -1.155 118.762 119.914 0.005 0.000 2.323 61 V HA -0.250 3.872 4.120 0.004 0.000 0.244 61 V C 2.384 178.479 176.094 0.002 0.000 1.041 61 V CA 1.586 63.891 62.300 0.008 0.000 1.025 61 V CB -0.575 31.256 31.823 0.015 0.000 0.656 61 V HN 0.458 nan 8.190 nan 0.000 0.451 62 E N 0.833 121.032 120.200 -0.000 0.000 2.035 62 E HA -0.343 4.009 4.350 0.004 0.000 0.204 62 E C 2.150 178.724 176.600 -0.043 0.000 1.025 62 E CA 2.087 58.474 56.400 -0.022 0.000 0.835 62 E CB -0.420 29.264 29.700 -0.027 0.000 0.764 62 E HN 0.739 nan 8.360 nan 0.000 0.457 63 D N 0.436 120.805 120.400 -0.051 0.000 2.126 63 D HA -0.240 4.402 4.640 0.004 0.000 0.190 63 D C 2.137 178.404 176.300 -0.055 0.000 1.001 63 D CA 1.231 55.189 54.000 -0.070 0.000 0.841 63 D CB -0.396 40.368 40.800 -0.060 0.000 0.949 63 D HN 0.285 nan 8.370 nan 0.000 0.446 64 L N 0.438 121.641 121.223 -0.033 0.000 2.151 64 L HA -0.201 4.141 4.340 0.004 0.000 0.215 64 L C 2.270 179.120 176.870 -0.032 0.000 1.084 64 L CA 1.460 56.283 54.840 -0.028 0.000 0.764 64 L CB -0.521 41.530 42.059 -0.013 0.000 0.891 64 L HN 0.285 nan 8.230 nan 0.000 0.435 65 I N -1.747 118.810 120.570 -0.023 0.000 2.899 65 I HA -0.108 4.064 4.170 0.004 0.000 0.257 65 I C 2.560 178.680 176.117 0.005 0.000 1.115 65 I CA 0.429 61.719 61.300 -0.016 0.000 1.451 65 I CB -1.027 36.978 38.000 0.009 0.000 1.251 65 I HN 0.031 nan 8.210 nan 0.000 0.456 66 I N 1.821 122.400 120.570 0.014 0.000 2.208 66 I HA -0.321 3.852 4.170 0.004 0.000 0.245 66 I C 2.947 178.955 176.117 -0.182 0.000 1.097 66 I CA 1.933 63.184 61.300 -0.080 0.000 1.363 66 I CB -0.652 37.166 38.000 -0.304 0.000 1.051 66 I HN 0.349 nan 8.210 nan 0.000 0.413 67 S N 1.228 116.844 115.700 -0.140 0.000 2.392 67 S HA -0.309 4.163 4.470 0.004 0.000 0.225 67 S C 1.964 176.513 174.600 -0.085 0.000 1.041 67 S CA 2.206 60.335 58.200 -0.118 0.000 1.100 67 S CB -0.382 62.764 63.200 -0.091 0.000 1.029 67 S HN 0.379 nan 8.310 nan 0.000 0.424 68 E N 1.167 121.324 120.200 -0.071 0.000 2.021 68 E HA -0.106 4.246 4.350 0.004 0.000 0.200 68 E C 2.129 178.670 176.600 -0.099 0.000 1.015 68 E CA 1.992 58.340 56.400 -0.086 0.000 0.824 68 E CB -0.791 28.861 29.700 -0.081 0.000 0.762 68 E HN 0.659 nan 8.360 nan 0.000 0.454 69 L N 0.146 121.348 121.223 -0.034 0.000 2.043 69 L HA -0.260 4.082 4.340 0.004 0.000 0.212 69 L C 2.686 179.680 176.870 0.208 0.000 1.075 69 L CA 1.403 56.291 54.840 0.081 0.000 0.752 69 L CB -0.606 41.430 42.059 -0.038 0.000 0.891 69 L HN 0.119 nan 8.230 nan 0.000 0.432 70 R N 0.080 120.713 120.500 0.222 0.000 2.132 70 R HA -0.227 4.115 4.340 0.004 0.000 0.233 70 R C 2.314 178.640 176.300 0.044 0.000 1.125 70 R CA 1.966 58.152 56.100 0.143 0.000 0.914 70 R CB -0.507 29.739 30.300 -0.090 0.000 0.845 70 R HN 0.267 nan 8.270 nan 0.000 0.431 71 E N 0.683 120.854 120.200 -0.049 0.000 2.049 71 E HA -0.188 4.164 4.350 0.004 0.000 0.198 71 E C 2.073 178.577 176.600 -0.160 0.000 1.007 71 E CA 1.513 57.862 56.400 -0.085 0.000 0.809 71 E CB -0.191 29.451 29.700 -0.097 0.000 0.749 71 E HN 0.252 nan 8.360 nan 0.000 0.450 72 R N -0.872 119.437 120.500 -0.319 0.000 2.113 72 R HA -0.145 4.197 4.340 0.004 0.000 0.231 72 R C 0.562 176.474 176.300 -0.647 0.000 1.129 72 R CA 1.615 57.320 56.100 -0.659 0.000 0.915 72 R CB -0.496 29.070 30.300 -1.224 0.000 0.837 72 R HN 0.126 nan 8.270 nan 0.000 0.430 73 F N 0.414 120.350 119.950 -0.024 0.000 2.363 73 F HA 0.354 4.883 4.527 0.004 0.000 0.366 73 F C -1.859 173.926 175.800 -0.024 0.000 1.083 73 F CA -2.890 55.010 58.000 -0.167 0.000 1.176 73 F CB 1.160 39.739 39.000 -0.700 0.000 1.432 73 F HN -0.073 nan 8.300 nan 0.000 0.482 74 P HA -0.091 nan 4.420 nan 0.000 0.231 74 P C 1.370 178.817 177.300 0.246 0.000 1.168 74 P CA 0.999 64.212 63.100 0.188 0.000 0.779 74 P CB 0.311 32.071 31.700 0.100 0.000 0.844 75 S N -1.962 113.899 115.700 0.268 0.000 2.527 75 S HA -0.038 4.435 4.470 0.004 0.000 0.222 75 S C 0.878 175.745 174.600 0.443 0.000 0.985 75 S CA -0.244 58.143 58.200 0.311 0.000 0.921 75 S CB -1.270 62.110 63.200 0.301 0.000 0.772 75 S HN 0.272 nan 8.310 nan 0.000 0.529 76 H N 1.480 120.768 119.070 0.365 0.000 2.546 76 H HA 0.419 4.978 4.556 0.004 0.000 0.365 76 H C 0.394 175.911 175.328 0.315 0.000 1.220 76 H CA -0.983 55.257 56.048 0.320 0.000 1.386 76 H CB 0.595 30.627 29.762 0.450 0.000 1.510 76 H HN 0.246 nan 8.280 nan 0.000 0.591 77 R N 1.350 122.019 120.500 0.282 0.000 2.674 77 R HA 0.369 4.712 4.340 0.004 0.000 0.266 77 R C -1.172 175.267 176.300 0.232 0.000 1.016 77 R CA -0.663 55.604 56.100 0.279 0.000 1.062 77 R CB 1.031 31.398 30.300 0.113 0.000 1.142 77 R HN 0.380 nan 8.270 nan 0.000 0.517 78 F N 0.831 120.877 119.950 0.160 0.000 2.493 78 F HA 0.480 5.009 4.527 0.003 0.000 0.329 78 F C 0.259 176.115 175.800 0.092 0.000 1.126 78 F CA -0.912 57.185 58.000 0.162 0.000 0.937 78 F CB 1.809 40.886 39.000 0.129 0.000 1.146 78 F HN 0.136 nan 8.300 nan 0.000 0.442 79 I N 3.877 124.570 120.570 0.206 0.000 2.328 79 I HA 0.719 4.891 4.170 0.004 0.000 0.287 79 I C -0.196 176.049 176.117 0.213 0.000 1.012 79 I CA -0.301 61.118 61.300 0.198 0.000 1.195 79 I CB 0.946 39.042 38.000 0.160 0.000 1.350 79 I HN 0.683 nan 8.210 nan 0.000 0.464 80 A N 4.399 127.255 122.820 0.059 0.000 2.588 80 A HA 0.466 4.788 4.320 0.004 0.000 0.290 80 A C 0.577 177.586 177.584 -0.958 0.000 1.136 80 A CA -0.477 51.332 52.037 -0.380 0.000 0.681 80 A CB 1.352 20.212 19.000 -0.232 0.000 1.282 80 A HN 0.598 nan 8.150 nan 0.000 0.421 81 E N 0.287 119.485 120.200 -1.670 0.000 2.147 81 E HA -0.159 4.193 4.350 0.004 0.000 0.199 81 E C 0.513 176.836 176.600 -0.462 0.000 1.005 81 E CA 2.221 57.862 56.400 -1.264 0.000 0.810 81 E CB 0.107 29.346 29.700 -0.767 0.000 0.736 81 E HN 0.572 nan 8.360 nan 0.000 0.460 89 K N -0.757 119.679 120.400 0.059 0.000 3.546 89 K HA -0.425 3.898 4.320 0.004 0.000 0.238 89 K C 1.386 178.048 176.600 0.104 0.000 0.781 89 K CA 2.674 59.024 56.287 0.106 0.000 1.011 89 K CB -2.796 29.776 32.500 0.119 0.000 1.468 89 K HN 1.469 nan 8.250 nan 0.000 0.633 90 c N 1.247 119.872 118.600 0.041 0.000 2.565 90 c HA 0.586 5.159 4.570 0.004 0.000 0.451 90 c C 0.299 174.379 174.090 -0.016 0.000 1.301 90 c CA -0.480 55.854 56.329 0.009 0.000 1.638 90 c CB -1.101 41.376 42.510 -0.055 0.000 2.236 90 c HN 0.463 nan 8.230 nan 0.000 0.603 91 V N 3.071 122.983 119.914 -0.004 0.000 2.284 91 V HA 0.193 4.315 4.120 0.004 0.000 0.260 91 V C 0.034 176.097 176.094 -0.051 0.000 1.084 91 V CA -0.070 62.215 62.300 -0.025 0.000 0.894 91 V CB 0.613 32.432 31.823 -0.006 0.000 1.119 91 V HN 0.551 nan 8.190 nan 0.000 0.484 92 L N 6.593 127.759 121.223 -0.095 0.000 2.265 92 L HA 0.584 4.926 4.340 0.004 0.000 0.288 92 L C 0.920 177.672 176.870 -0.197 0.000 1.058 92 L CA 0.649 55.398 54.840 -0.152 0.000 0.809 92 L CB 1.524 43.468 42.059 -0.192 0.000 1.179 92 L HN 0.749 nan 8.230 nan 0.000 0.429 93 T N 0.737 115.181 114.554 -0.184 0.000 3.133 93 T HA 0.238 4.590 4.350 0.004 0.000 0.329 93 T C 0.801 175.297 174.700 -0.340 0.000 1.248 93 T CA 0.388 62.379 62.100 -0.181 0.000 0.933 93 T CB 0.138 68.982 68.868 -0.041 0.000 1.943 93 T HN 0.707 nan 8.240 nan 0.000 0.572 94 H N -0.916 118.092 119.070 -0.104 0.000 2.705 94 H HA 0.473 5.032 4.556 0.004 0.000 0.269 94 H C 0.738 175.983 175.328 -0.139 0.000 0.998 94 H CA -0.175 55.803 56.048 -0.116 0.000 1.193 94 H CB 0.235 29.956 29.762 -0.068 0.000 1.485 94 H HN 0.336 nan 8.280 nan 0.000 0.521 95 S N 2.197 117.873 115.700 -0.040 0.000 2.584 95 S HA 0.107 4.579 4.470 0.004 0.000 0.270 95 S C -2.388 172.034 174.600 -0.297 0.000 1.346 95 S CA -1.068 57.079 58.200 -0.088 0.000 1.018 95 S CB 0.624 63.805 63.200 -0.032 0.000 0.899 95 S HN 0.095 nan 8.310 nan 0.000 0.542 96 P HA 0.195 nan 4.420 nan 0.000 0.264 96 P C -0.836 175.905 177.300 -0.930 0.000 1.229 96 P CA 0.161 62.753 63.100 -0.846 0.000 0.780 96 P CB -0.007 31.222 31.700 -0.785 0.000 0.808 97 T N 3.478 117.336 114.554 -1.160 0.000 2.863 97 T HA 0.405 4.757 4.350 0.004 0.000 0.285 97 T C -0.917 173.193 174.700 -0.983 0.000 1.009 97 T CA -0.359 61.273 62.100 -0.779 0.000 0.989 97 T CB 0.821 69.400 68.868 -0.482 0.000 1.004 97 T HN 0.196 nan 8.240 nan 0.000 0.455 98 W N 2.781 123.758 121.300 -0.539 0.000 2.433 98 W HA 0.639 5.301 4.660 0.003 0.000 0.315 98 W C -0.248 176.129 176.519 -0.238 0.000 1.087 98 W CA -0.904 56.185 57.345 -0.427 0.000 1.205 98 W CB 0.760 29.840 29.460 -0.633 0.000 1.288 98 W HN 0.394 nan 8.180 nan 0.000 0.504 99 I N 5.317 125.938 120.570 0.086 0.000 2.382 99 I HA 0.465 4.637 4.170 0.004 0.000 0.285 99 I C -0.704 175.548 176.117 0.225 0.000 1.007 99 I CA -0.904 60.485 61.300 0.150 0.000 1.142 99 I CB 0.490 38.541 38.000 0.084 0.000 1.289 99 I HN 0.218 nan 8.210 nan 0.000 0.453 100 I N 4.804 125.508 120.570 0.224 0.000 2.569 100 I HA 0.384 4.556 4.170 0.004 0.000 0.296 100 I C -0.697 175.466 176.117 0.077 0.000 1.028 100 I CA -0.264 61.139 61.300 0.172 0.000 1.082 100 I CB 2.316 40.410 38.000 0.157 0.000 1.264 100 I HN 0.413 nan 8.210 nan 0.000 0.429 101 D N 6.894 127.365 120.400 0.117 0.000 2.420 101 D HA 0.365 5.008 4.640 0.004 0.000 0.255 101 D C -2.014 174.327 176.300 0.069 0.000 1.185 101 D CA -2.107 51.931 54.000 0.063 0.000 0.904 101 D CB 2.053 42.993 40.800 0.233 0.000 1.102 101 D HN 0.065 nan 8.370 nan 0.000 0.534 102 P HA -0.077 nan 4.420 nan 0.000 0.216 102 P C 0.011 177.349 177.300 0.063 0.000 1.157 102 P CA 1.288 64.410 63.100 0.038 0.000 0.880 102 P CB 0.259 31.959 31.700 -0.001 0.000 0.791 103 I N -1.441 119.158 120.570 0.047 0.000 2.439 103 I HA 0.299 4.471 4.170 0.004 0.000 0.285 103 I C -0.530 175.647 176.117 0.099 0.000 1.021 103 I CA -0.984 60.362 61.300 0.077 0.000 1.091 103 I CB 1.867 39.878 38.000 0.019 0.000 1.242 103 I HN -0.226 nan 8.210 nan 0.000 0.439 104 D N 4.810 125.280 120.400 0.118 0.000 2.198 104 D HA 0.567 5.209 4.640 0.004 0.000 0.245 104 D C 0.598 176.963 176.300 0.108 0.000 1.079 104 D CA 0.400 54.466 54.000 0.110 0.000 0.854 104 D CB 1.492 42.342 40.800 0.083 0.000 1.148 104 D HN 0.845 nan 8.370 nan 0.000 0.456 105 G N 2.423 111.286 108.800 0.105 0.000 2.526 105 G HA2 -0.212 3.750 3.960 0.004 0.000 0.225 105 G HA3 -0.212 3.750 3.960 0.004 0.000 0.225 105 G C 0.924 175.931 174.900 0.179 0.000 1.120 105 G CA 0.180 45.355 45.100 0.124 0.000 0.904 105 G HN 0.531 nan 8.290 nan 0.000 0.498 106 T N -0.309 114.327 114.554 0.138 0.000 2.698 106 T HA -0.139 4.214 4.350 0.004 0.000 0.260 106 T C 2.727 177.534 174.700 0.179 0.000 1.044 106 T CA 2.155 64.335 62.100 0.133 0.000 1.149 106 T CB -0.345 68.563 68.868 0.066 0.000 0.864 106 T HN 1.167 nan 8.240 nan 0.000 0.419 107 C N 2.312 121.696 119.300 0.140 0.000 2.403 107 C HA -0.121 4.342 4.460 0.004 0.000 0.277 107 C C 2.544 177.698 174.990 0.273 0.000 1.248 107 C CA 1.061 60.189 59.018 0.183 0.000 1.762 107 C CB -1.534 26.258 27.740 0.087 0.000 2.014 107 C HN 0.433 nan 8.230 nan 0.000 0.486 108 N N -0.177 118.641 118.700 0.196 0.000 2.120 108 N HA -0.074 4.668 4.740 0.004 0.000 0.188 108 N C 1.461 177.150 175.510 0.298 0.000 1.024 108 N CA 1.501 54.696 53.050 0.242 0.000 0.852 108 N CB -0.798 37.832 38.487 0.239 0.000 1.003 108 N HN 0.694 nan 8.380 nan 0.000 0.424 109 F N 1.295 121.331 119.950 0.144 0.000 2.015 109 F HA -0.285 4.243 4.527 0.002 0.000 0.297 109 F C 2.403 178.259 175.800 0.093 0.000 1.141 109 F CA 1.872 59.937 58.000 0.107 0.000 1.192 109 F CB -0.678 38.363 39.000 0.068 0.000 0.957 109 F HN -0.046 nan 8.300 nan 0.000 0.491 110 V N -0.485 119.660 119.914 0.384 0.000 2.688 110 V HA -0.293 3.830 4.120 0.004 0.000 0.256 110 V C 2.010 178.102 176.094 -0.004 0.000 1.084 110 V CA 2.360 64.764 62.300 0.175 0.000 1.103 110 V CB -0.867 30.988 31.823 0.053 0.000 0.688 110 V HN 0.521 nan 8.190 nan 0.000 0.480 111 H N 0.113 119.249 119.070 0.109 0.000 2.562 111 H HA 0.281 4.840 4.556 0.005 0.000 0.267 111 H C 1.049 176.427 175.328 0.083 0.000 0.959 111 H CA 0.621 56.724 56.048 0.092 0.000 1.204 111 H CB 0.350 30.172 29.762 0.100 0.000 1.430 111 H HN 0.359 nan 8.280 nan 0.000 0.545 112 R N -1.214 119.371 120.500 0.142 0.000 3.919 112 R HA -0.175 4.167 4.340 0.004 0.000 0.412 112 R C -0.319 176.034 176.300 0.087 0.000 1.102 112 R CA 0.212 56.328 56.100 0.027 0.000 1.082 112 R CB -2.964 27.334 30.300 -0.003 0.000 1.671 112 R HN 0.189 nan 8.270 nan 0.000 0.540 113 F N 4.828 124.804 119.950 0.044 0.000 2.538 113 F HA 0.103 4.635 4.527 0.009 0.000 0.382 113 F C -0.978 174.836 175.800 0.023 0.000 1.069 113 F CA -1.515 56.505 58.000 0.034 0.000 1.138 113 F CB 0.673 39.694 39.000 0.035 0.000 1.068 113 F HN -0.114 nan 8.300 nan 0.000 0.556 114 P HA 0.009 nan 4.420 nan 0.000 0.237 114 P C -0.639 176.710 177.300 0.081 0.000 1.723 114 P CA 0.154 63.226 63.100 -0.047 0.000 0.882 114 P CB -0.276 31.359 31.700 -0.108 0.000 1.810 115 T N 0.036 114.684 114.554 0.158 0.000 3.331 115 T HA 0.320 4.673 4.350 0.004 0.000 0.381 115 T C -0.145 174.604 174.700 0.082 0.000 1.656 115 T CA -0.240 61.923 62.100 0.106 0.000 1.453 115 T CB 0.391 69.395 68.868 0.226 0.000 1.066 115 T HN -0.155 nan 8.240 nan 0.000 0.655 116 V N 1.822 121.783 119.914 0.078 0.000 2.656 116 V HA 0.946 5.068 4.120 0.004 0.000 0.307 116 V C -0.289 175.867 176.094 0.104 0.000 1.051 116 V CA -0.847 61.530 62.300 0.129 0.000 0.893 116 V CB 1.857 33.810 31.823 0.217 0.000 0.999 116 V HN 0.783 nan 8.190 nan 0.000 0.426 117 A N 3.677 126.555 122.820 0.097 0.000 2.515 117 A HA 0.935 5.258 4.320 0.004 0.000 0.296 117 A C -1.309 176.364 177.584 0.148 0.000 1.094 117 A CA -0.614 51.481 52.037 0.097 0.000 0.718 117 A CB 2.114 21.113 19.000 -0.002 0.000 1.307 117 A HN 0.619 nan 8.150 nan 0.000 0.408 118 V N 0.737 120.767 119.914 0.193 0.000 2.483 118 V HA 0.690 4.812 4.120 0.004 0.000 0.295 118 V C 0.198 176.396 176.094 0.173 0.000 1.035 118 V CA -0.345 62.066 62.300 0.185 0.000 0.896 118 V CB 1.763 33.713 31.823 0.212 0.000 0.986 118 V HN 0.853 nan 8.190 nan 0.000 0.447 119 S N 5.091 120.885 115.700 0.156 0.000 2.659 119 S HA 0.697 5.170 4.470 0.004 0.000 0.312 119 S C -0.832 173.877 174.600 0.182 0.000 1.114 119 S CA -0.432 57.865 58.200 0.163 0.000 1.063 119 S CB 0.413 63.706 63.200 0.156 0.000 0.996 119 S HN 0.539 nan 8.310 nan 0.000 0.478 120 I N 4.124 124.819 120.570 0.208 0.000 2.411 120 I HA 0.485 4.657 4.170 0.004 0.000 0.284 120 I C 0.634 176.922 176.117 0.285 0.000 1.012 120 I CA -0.598 60.861 61.300 0.266 0.000 1.119 120 I CB 1.766 39.941 38.000 0.291 0.000 1.261 120 I HN 0.656 nan 8.210 nan 0.000 0.448 121 G N 5.118 114.040 108.800 0.204 0.000 2.432 121 G HA2 0.686 4.648 3.960 0.004 0.000 0.331 121 G HA3 0.686 4.648 3.960 0.004 0.000 0.331 121 G C -1.710 173.076 174.900 -0.190 0.000 1.170 121 G CA -0.401 44.717 45.100 0.031 0.000 0.943 121 G HN 0.392 nan 8.290 nan 0.000 0.483 122 F N 1.058 120.525 119.950 -0.804 0.000 2.565 122 F HA 0.736 5.265 4.527 0.004 0.000 0.313 122 F C -0.147 175.088 175.800 -0.942 0.000 1.091 122 F CA -0.703 56.524 58.000 -1.288 0.000 0.915 122 F CB 2.222 39.691 39.000 -2.552 0.000 1.208 122 F HN 0.745 nan 8.300 nan 0.000 0.453 123 A N 4.130 126.004 122.820 -1.577 0.000 2.454 123 A HA 0.891 5.214 4.320 0.004 0.000 0.302 123 A C -1.819 174.907 177.584 -1.429 0.000 1.079 123 A CA -0.653 50.714 52.037 -1.118 0.000 0.731 123 A CB 1.705 20.288 19.000 -0.695 0.000 1.299 123 A HN 0.998 nan 8.150 nan 0.000 0.413 124 V N -0.644 118.762 119.914 -0.847 0.000 2.971 124 V HA 0.698 4.821 4.120 0.004 0.000 0.309 124 V C 0.182 176.096 176.094 -0.300 0.000 1.130 124 V CA -1.196 60.726 62.300 -0.631 0.000 0.964 124 V CB 1.405 32.876 31.823 -0.588 0.000 1.029 124 V HN 1.005 nan 8.190 nan 0.000 0.427 125 R N 1.680 122.082 120.500 -0.163 0.000 3.333 125 R HA -0.216 4.127 4.340 0.004 0.000 0.256 125 R C 0.640 176.896 176.300 -0.073 0.000 1.010 125 R CA 0.949 57.056 56.100 0.011 0.000 0.680 125 R CB -1.454 28.881 30.300 0.059 0.000 1.102 125 R HN 1.095 nan 8.270 nan 0.000 0.440 126 Q N -0.841 118.777 119.800 -0.302 0.000 2.461 126 Q HA -0.258 4.084 4.340 0.004 0.000 0.273 126 Q C -0.876 174.969 176.000 -0.258 0.000 1.163 126 Q CA 1.884 57.438 55.803 -0.413 0.000 0.929 126 Q CB -0.357 27.932 28.738 -0.749 0.000 1.334 126 Q HN 0.597 nan 8.270 nan 0.000 0.499 127 E N -0.624 119.432 120.200 -0.240 0.000 2.340 127 E HA 0.493 4.845 4.350 0.004 0.000 0.273 127 E C -1.064 175.390 176.600 -0.244 0.000 0.891 127 E CA -0.731 55.554 56.400 -0.192 0.000 0.757 127 E CB 1.196 30.825 29.700 -0.119 0.000 1.231 127 E HN 0.267 nan 8.360 nan 0.000 0.439 128 L N 3.228 124.334 121.223 -0.195 0.000 2.418 128 L HA 0.144 4.486 4.340 0.004 0.000 0.274 128 L C 0.892 177.664 176.870 -0.163 0.000 1.135 128 L CA 0.084 54.799 54.840 -0.209 0.000 0.870 128 L CB 0.549 42.523 42.059 -0.142 0.000 1.154 128 L HN 0.659 nan 8.230 nan 0.000 0.462 129 E N 3.368 123.440 120.200 -0.214 0.000 2.067 129 E HA 0.141 4.493 4.350 0.004 0.000 0.194 129 E C -0.328 176.324 176.600 0.086 0.000 0.950 129 E CA 0.813 57.167 56.400 -0.078 0.000 0.872 129 E CB 0.273 29.916 29.700 -0.094 0.000 0.877 129 E HN 0.386 nan 8.360 nan 0.000 0.470 130 F N -1.721 118.273 119.950 0.072 0.000 2.611 130 F HA 0.865 5.394 4.527 0.004 0.000 0.324 130 F C 0.087 175.994 175.800 0.178 0.000 1.061 130 F CA -1.154 56.936 58.000 0.150 0.000 0.954 130 F CB 1.471 40.634 39.000 0.273 0.000 1.301 130 F HN -0.004 nan 8.300 nan 0.000 0.482 131 G N 0.340 109.442 108.800 0.503 0.000 2.638 131 G HA2 0.617 4.579 3.960 0.004 0.000 0.302 131 G HA3 0.617 4.579 3.960 0.004 0.000 0.302 131 G C -2.405 172.773 174.900 0.465 0.000 1.365 131 G CA -1.088 44.234 45.100 0.370 0.000 0.987 131 G HN 0.762 nan 8.290 nan 0.000 0.495 132 V N 2.571 122.703 119.914 0.363 0.000 2.567 132 V HA 0.477 4.599 4.120 0.004 0.000 0.298 132 V C -0.637 175.607 176.094 0.251 0.000 1.047 132 V CA -0.457 62.019 62.300 0.294 0.000 0.880 132 V CB 1.402 33.318 31.823 0.155 0.000 1.009 132 V HN 0.681 nan 8.190 nan 0.000 0.429 133 I N 5.125 125.864 120.570 0.281 0.000 2.466 133 I HA 0.462 4.634 4.170 0.004 0.000 0.289 133 I C -1.402 174.950 176.117 0.391 0.000 1.026 133 I CA -0.804 60.646 61.300 0.251 0.000 1.078 133 I CB 2.086 40.146 38.000 0.099 0.000 1.249 133 I HN 0.661 nan 8.210 nan 0.000 0.429 134 Y N 6.026 126.451 120.300 0.209 0.000 2.526 134 Y HA 0.340 4.893 4.550 0.005 0.000 0.328 134 Y C 0.038 176.098 175.900 0.266 0.000 0.995 134 Y CA -0.891 57.355 58.100 0.242 0.000 1.304 134 Y CB 0.318 38.873 38.460 0.159 0.000 1.096 134 Y HN 0.563 nan 8.280 nan 0.000 0.499 135 H N 6.016 124.979 119.070 -0.179 0.000 3.440 135 H HA 0.007 4.566 4.556 0.004 0.000 0.232 135 H C 0.745 175.717 175.328 -0.593 0.000 1.130 135 H CA 0.089 55.991 56.048 -0.242 0.000 1.459 135 H CB -0.326 29.406 29.762 -0.050 0.000 1.607 135 H HN 0.982 nan 8.280 nan 0.000 0.515 136 C N 2.685 121.893 119.300 -0.153 0.000 2.359 136 C HA -0.213 4.249 4.460 0.004 0.000 0.277 136 C C 2.708 177.595 174.990 -0.172 0.000 1.192 136 C CA 1.419 60.362 59.018 -0.125 0.000 1.759 136 C CB -1.041 26.815 27.740 0.194 0.000 2.038 136 C HN 0.796 nan 8.230 nan 0.000 0.448 137 T N 0.512 115.006 114.554 -0.101 0.000 2.643 137 T HA -0.120 4.233 4.350 0.004 0.000 0.264 137 T C 1.436 175.908 174.700 -0.379 0.000 1.045 137 T CA 1.446 63.443 62.100 -0.171 0.000 1.155 137 T CB -0.312 68.523 68.868 -0.054 0.000 0.863 137 T HN 0.521 nan 8.240 nan 0.000 0.420 138 E N 1.192 120.847 120.200 -0.909 0.000 2.416 138 E HA 0.095 4.447 4.350 0.004 0.000 0.189 138 E C 0.045 176.352 176.600 -0.487 0.000 1.091 138 E CA 0.006 55.992 56.400 -0.690 0.000 0.889 138 E CB -0.424 28.839 29.700 -0.728 0.000 1.015 138 E HN 0.583 nan 8.360 nan 0.000 0.479 139 E N 1.417 121.326 120.200 -0.485 0.000 2.222 139 E HA -0.233 4.119 4.350 0.004 0.000 0.189 139 E C -0.671 175.793 176.600 -0.225 0.000 1.415 139 E CA 0.445 56.648 56.400 -0.329 0.000 0.689 139 E CB -0.740 28.927 29.700 -0.055 0.000 1.107 139 E HN 0.243 nan 8.360 nan 0.000 0.350 140 R N 1.294 121.606 120.500 -0.313 0.000 2.439 140 R HA 0.396 4.739 4.340 0.004 0.000 0.310 140 R C -0.239 176.133 176.300 0.119 0.000 0.955 140 R CA -0.839 55.229 56.100 -0.054 0.000 0.853 140 R CB 1.434 31.757 30.300 0.040 0.000 1.171 140 R HN 0.126 nan 8.270 nan 0.000 0.449 141 L N 4.983 126.363 121.223 0.261 0.000 2.314 141 L HA 0.356 4.698 4.340 0.004 0.000 0.275 141 L C -0.826 176.181 176.870 0.229 0.000 1.068 141 L CA -0.694 54.392 54.840 0.409 0.000 0.894 141 L CB 0.125 42.401 42.059 0.361 0.000 1.275 141 L HN 0.608 nan 8.230 nan 0.000 0.432 142 Y N 2.402 122.836 120.300 0.223 0.000 2.359 142 Y HA 0.248 4.800 4.550 0.005 0.000 0.330 142 Y C 1.129 177.181 175.900 0.253 0.000 1.143 142 Y CA -0.136 58.092 58.100 0.212 0.000 1.318 142 Y CB 1.129 39.682 38.460 0.156 0.000 1.234 142 Y HN 0.514 nan 8.280 nan 0.000 0.522 143 T N -0.250 114.563 114.554 0.431 0.000 2.883 143 T HA 0.864 5.216 4.350 0.004 0.000 0.301 143 T C -0.438 174.507 174.700 0.409 0.000 1.158 143 T CA -0.932 61.455 62.100 0.478 0.000 1.007 143 T CB 1.953 71.215 68.868 0.657 0.000 1.186 143 T HN 0.906 nan 8.240 nan 0.000 0.499 144 G N 1.273 110.306 108.800 0.388 0.000 2.739 144 G HA2 0.629 4.591 3.960 0.004 0.000 0.292 144 G HA3 0.629 4.591 3.960 0.004 0.000 0.292 144 G C -1.352 173.680 174.900 0.221 0.000 1.444 144 G CA -1.104 44.148 45.100 0.254 0.000 1.144 144 G HN 0.815 nan 8.290 nan 0.000 0.550 145 R N 1.607 122.167 120.500 0.100 0.000 2.513 145 R HA 0.463 4.805 4.340 0.004 0.000 0.301 145 R C 0.112 176.447 176.300 0.058 0.000 0.968 145 R CA -1.150 54.988 56.100 0.062 0.000 0.872 145 R CB 2.509 32.727 30.300 -0.137 0.000 1.177 145 R HN 0.819 nan 8.270 nan 0.000 0.444 146 R N 0.962 121.506 120.500 0.072 0.000 2.537 146 R HA 0.091 4.433 4.340 0.004 0.000 0.281 146 R C 0.757 177.081 176.300 0.041 0.000 0.988 146 R CA 1.349 57.478 56.100 0.049 0.000 1.077 146 R CB -0.016 30.308 30.300 0.041 0.000 0.932 146 R HN 0.908 nan 8.270 nan 0.000 0.409 147 G N 3.578 112.397 108.800 0.031 0.000 2.396 147 G HA2 -0.394 3.569 3.960 0.004 0.000 0.242 147 G HA3 -0.394 3.569 3.960 0.004 0.000 0.242 147 G C 0.523 175.440 174.900 0.029 0.000 1.069 147 G CA 0.506 45.622 45.100 0.027 0.000 0.633 147 G HN 0.654 nan 8.290 nan 0.000 0.517 148 R N 1.275 121.796 120.500 0.035 0.000 3.534 148 R HA 0.500 4.842 4.340 0.004 0.000 0.312 148 R C 1.397 177.750 176.300 0.089 0.000 1.419 148 R CA 0.213 56.345 56.100 0.053 0.000 1.262 148 R CB 0.093 30.403 30.300 0.018 0.000 1.437 148 R HN 1.192 nan 8.270 nan 0.000 0.627 149 G N 1.027 109.850 108.800 0.038 0.000 2.681 149 G HA2 -0.223 3.740 3.960 0.004 0.000 0.320 149 G HA3 -0.223 3.740 3.960 0.004 0.000 0.320 149 G C -0.333 174.555 174.900 -0.019 0.000 1.339 149 G CA -0.178 44.903 45.100 -0.031 0.000 0.916 149 G HN 0.555 nan 8.290 nan 0.000 0.559 150 A N -1.144 121.569 122.820 -0.178 0.000 2.350 150 A HA 0.986 5.308 4.320 0.004 0.000 0.318 150 A C -0.803 176.565 177.584 -0.360 0.000 1.132 150 A CA -0.459 51.535 52.037 -0.072 0.000 0.811 150 A CB 1.384 20.390 19.000 0.009 0.000 1.313 150 A HN 1.293 nan 8.150 nan 0.000 0.454 151 F N -1.451 118.559 119.950 0.099 0.000 2.686 151 F HA 0.580 5.109 4.527 0.004 0.000 0.311 151 F C -0.394 175.419 175.800 0.022 0.000 1.128 151 F CA -0.473 57.563 58.000 0.060 0.000 0.946 151 F CB 2.093 41.124 39.000 0.052 0.000 1.336 151 F HN 0.722 nan 8.300 nan 0.000 0.457 152 C N 2.910 122.289 119.300 0.131 0.000 2.432 152 C HA 0.531 4.994 4.460 0.004 0.000 0.334 152 C C -0.260 174.701 174.990 -0.049 0.000 1.155 152 C CA -0.775 58.145 59.018 -0.164 0.000 1.335 152 C CB -0.630 26.766 27.740 -0.575 0.000 1.964 152 C HN 0.862 nan 8.230 nan 0.000 0.444 153 N N 3.283 121.970 118.700 -0.021 0.000 2.708 153 N HA -0.181 4.562 4.740 0.004 0.000 0.251 153 N C 0.853 176.380 175.510 0.028 0.000 1.123 153 N CA 2.447 55.502 53.050 0.008 0.000 0.739 153 N CB -1.405 37.072 38.487 -0.017 0.000 1.113 153 N HN 2.019 nan 8.380 nan 0.000 0.561 154 G N -1.365 107.470 108.800 0.059 0.000 2.179 154 G HA2 -0.276 3.687 3.960 0.004 0.000 0.220 154 G HA3 -0.276 3.687 3.960 0.004 0.000 0.220 154 G C -0.253 174.773 174.900 0.211 0.000 0.990 154 G CA 0.233 45.338 45.100 0.008 0.000 0.646 154 G HN 0.474 nan 8.290 nan 0.000 0.517 155 Q N -0.226 119.760 119.800 0.309 0.000 2.322 155 Q HA 0.594 4.936 4.340 0.004 0.000 0.265 155 Q C 0.314 176.474 176.000 0.267 0.000 0.985 155 Q CA -0.928 55.045 55.803 0.284 0.000 0.849 155 Q CB 1.473 30.281 28.738 0.116 0.000 1.274 155 Q HN 0.309 nan 8.270 nan 0.000 0.449 156 R N 2.556 123.098 120.500 0.071 0.000 2.484 156 R HA 0.100 4.443 4.340 0.004 0.000 0.293 156 R C -1.002 175.160 176.300 -0.230 0.000 1.023 156 R CA 0.253 56.077 56.100 -0.459 0.000 1.037 156 R CB 0.112 30.196 30.300 -0.360 0.000 0.951 156 R HN 0.536 nan 8.270 nan 0.000 0.418 157 L N 5.222 126.290 121.223 -0.257 0.000 2.350 157 L HA 0.481 4.823 4.340 0.004 0.000 0.275 157 L C 0.344 177.163 176.870 -0.086 0.000 1.099 157 L CA -0.424 54.362 54.840 -0.088 0.000 0.808 157 L CB 1.302 43.360 42.059 -0.002 0.000 1.149 157 L HN 0.617 nan 8.230 nan 0.000 0.442 158 R N 1.076 121.558 120.500 -0.031 0.000 2.533 158 R HA 0.406 4.749 4.340 0.004 0.000 0.288 158 R C -0.756 175.549 176.300 0.008 0.000 1.039 158 R CA -0.696 55.391 56.100 -0.021 0.000 0.909 158 R CB 2.245 32.530 30.300 -0.025 0.000 1.195 158 R HN 0.491 nan 8.270 nan 0.000 0.438 159 V N 0.685 120.607 119.914 0.013 0.000 3.367 159 V HA -0.057 4.066 4.120 0.004 0.000 0.304 159 V C 1.390 177.499 176.094 0.025 0.000 1.131 159 V CA 0.710 63.026 62.300 0.026 0.000 1.233 159 V CB 1.065 32.903 31.823 0.024 0.000 1.021 159 V HN 1.015 nan 8.190 nan 0.000 0.497 160 S N 0.555 116.275 115.700 0.033 0.000 2.355 160 S HA 0.155 4.627 4.470 0.004 0.000 0.222 160 S C 1.686 176.301 174.600 0.025 0.000 1.031 160 S CA 1.035 59.254 58.200 0.031 0.000 0.993 160 S CB -0.869 62.355 63.200 0.040 0.000 0.859 160 S HN 2.829 nan 8.310 nan 0.000 0.453 161 G N 0.674 109.489 108.800 0.024 0.000 2.164 161 G HA2 -0.173 3.789 3.960 0.004 0.000 0.212 161 G HA3 -0.173 3.789 3.960 0.004 0.000 0.212 161 G C -0.368 174.545 174.900 0.021 0.000 1.031 161 G CA 0.097 45.208 45.100 0.019 0.000 0.730 161 G HN 0.729 nan 8.290 nan 0.000 0.501 162 E N 0.383 120.599 120.200 0.028 0.000 2.197 162 E HA 0.684 5.036 4.350 0.004 0.000 0.281 162 E C 1.413 178.025 176.600 0.021 0.000 0.995 162 E CA 0.192 56.609 56.400 0.028 0.000 0.808 162 E CB 0.900 30.625 29.700 0.043 0.000 1.093 162 E HN 0.391 nan 8.360 nan 0.000 0.394 163 T N 0.090 114.651 114.554 0.012 0.000 2.971 163 T HA 0.125 4.478 4.350 0.004 0.000 0.252 163 T C 0.377 175.076 174.700 -0.001 0.000 1.022 163 T CA -0.333 61.770 62.100 0.006 0.000 0.980 163 T CB 0.042 68.911 68.868 0.002 0.000 1.044 163 T HN 0.320 nan 8.240 nan 0.000 0.501 164 D N 2.096 122.494 120.400 -0.004 0.000 2.416 164 D HA 0.117 4.760 4.640 0.004 0.000 0.240 164 D C 1.184 177.474 176.300 -0.018 0.000 1.250 164 D CA -0.507 53.482 54.000 -0.018 0.000 0.967 164 D CB 0.856 41.639 40.800 -0.028 0.000 1.059 164 D HN 0.179 nan 8.370 nan 0.000 0.512 165 L N 3.730 124.942 121.223 -0.017 0.000 2.129 165 L HA -0.212 4.131 4.340 0.004 0.000 0.212 165 L C 2.009 178.866 176.870 -0.023 0.000 1.087 165 L CA 2.179 57.012 54.840 -0.012 0.000 0.757 165 L CB -0.685 41.362 42.059 -0.019 0.000 0.896 165 L HN 0.397 nan 8.230 nan 0.000 0.434 166 S N -1.654 114.017 115.700 -0.050 0.000 2.474 166 S HA -0.128 4.344 4.470 0.004 0.000 0.235 166 S C 1.569 176.078 174.600 -0.152 0.000 0.997 166 S CA 0.960 59.111 58.200 -0.082 0.000 0.949 166 S CB -0.447 62.700 63.200 -0.090 0.000 0.766 166 S HN 0.590 nan 8.310 nan 0.000 0.517 167 K N 1.248 121.570 120.400 -0.131 0.000 2.593 167 K HA 0.498 4.821 4.320 0.004 0.000 0.208 167 K C -0.184 176.480 176.600 0.107 0.000 1.051 167 K CA -0.032 56.127 56.287 -0.214 0.000 1.111 167 K CB 0.981 33.398 32.500 -0.139 0.000 0.849 167 K HN 0.399 nan 8.250 nan 0.000 0.479 168 A N 1.037 123.926 122.820 0.116 0.000 2.290 168 A HA 0.422 4.744 4.320 0.004 0.000 0.310 168 A C -0.946 176.744 177.584 0.177 0.000 1.202 168 A CA -0.614 51.507 52.037 0.141 0.000 0.837 168 A CB 0.466 19.512 19.000 0.078 0.000 1.139 168 A HN 0.256 nan 8.150 nan 0.000 0.509 169 L N 4.262 125.562 121.223 0.128 0.000 2.283 169 L HA 0.478 4.820 4.340 0.004 0.000 0.287 169 L C -0.438 176.489 176.870 0.096 0.000 1.073 169 L CA 0.293 55.182 54.840 0.081 0.000 0.822 169 L CB 0.712 42.785 42.059 0.024 0.000 1.186 169 L HN 0.432 nan 8.230 nan 0.000 0.436 170 V N 5.830 125.806 119.914 0.104 0.000 2.630 170 V HA 0.530 4.652 4.120 0.004 0.000 0.305 170 V C -0.220 175.945 176.094 0.119 0.000 1.046 170 V CA -0.796 61.580 62.300 0.126 0.000 0.934 170 V CB 1.759 33.666 31.823 0.140 0.000 1.003 170 V HN 0.487 nan 8.190 nan 0.000 0.451 171 L N 2.830 124.124 121.223 0.118 0.000 2.362 171 L HA 0.845 5.188 4.340 0.004 0.000 0.271 171 L C 0.064 176.753 176.870 -0.300 0.000 1.002 171 L CA 0.470 55.353 54.840 0.072 0.000 0.818 171 L CB 2.162 44.391 42.059 0.284 0.000 1.298 171 L HN 0.915 nan 8.230 nan 0.000 0.420 172 T N 0.663 115.018 114.554 -0.331 0.000 2.647 172 T HA 0.703 5.055 4.350 0.004 0.000 0.295 172 T C -1.806 172.751 174.700 -0.238 0.000 1.126 172 T CA -0.492 61.200 62.100 -0.681 0.000 1.040 172 T CB 1.423 69.747 68.868 -0.908 0.000 1.472 172 T HN 0.494 nan 8.240 nan 0.000 0.500 173 E N 1.370 121.455 120.200 -0.192 0.000 2.304 173 E HA 0.292 4.645 4.350 0.004 0.000 0.277 173 E C 1.367 177.942 176.600 -0.041 0.000 0.898 173 E CA -0.495 55.877 56.400 -0.046 0.000 0.764 173 E CB 1.750 31.449 29.700 -0.002 0.000 1.216 173 E HN 0.758 nan 8.360 nan 0.000 0.419 174 I N 0.082 120.518 120.570 -0.224 0.000 2.087 174 I HA -0.120 4.052 4.170 0.004 0.000 0.240 174 I C 1.089 177.098 176.117 -0.179 0.000 1.054 174 I CA 1.839 62.862 61.300 -0.462 0.000 1.311 174 I CB -0.778 36.848 38.000 -0.622 0.000 1.024 174 I HN 0.683 nan 8.210 nan 0.000 0.402 175 G N 0.673 109.391 108.800 -0.136 0.000 2.396 175 G HA2 -0.074 3.889 3.960 0.004 0.000 0.254 175 G HA3 -0.074 3.889 3.960 0.004 0.000 0.254 175 G C -2.250 172.610 174.900 -0.067 0.000 1.248 175 G CA -0.193 44.860 45.100 -0.079 0.000 1.033 175 G HN 0.335 nan 8.290 nan 0.000 0.502 176 P HA 0.187 nan 4.420 nan 0.000 0.196 176 P C 0.779 178.071 177.300 -0.013 0.000 1.151 176 P CA 0.897 63.994 63.100 -0.004 0.000 0.857 176 P CB -0.294 31.424 31.700 0.030 0.000 0.703 177 K N 0.077 120.477 120.400 0.001 0.000 2.393 177 K HA 0.002 4.325 4.320 0.004 0.000 0.264 177 K C 0.622 177.208 176.600 -0.023 0.000 0.979 177 K CA 0.565 56.852 56.287 0.000 0.000 0.893 177 K CB 0.255 32.761 32.500 0.010 0.000 0.967 177 K HN 0.077 nan 8.250 nan 0.000 0.521 178 R N 0.181 120.670 120.500 -0.020 0.000 2.541 178 R HA -0.003 4.339 4.340 0.004 0.000 0.332 178 R C -0.684 175.606 176.300 -0.017 0.000 0.951 178 R CA -0.166 55.916 56.100 -0.031 0.000 1.136 178 R CB 0.287 30.561 30.300 -0.043 0.000 1.449 178 R HN 0.871 nan 8.270 nan 0.000 0.531 179 D N 1.957 122.352 120.400 -0.009 0.000 2.629 179 D HA -0.081 4.561 4.640 0.004 0.000 0.228 179 D C -1.714 174.583 176.300 -0.005 0.000 1.127 179 D CA -0.708 53.290 54.000 -0.004 0.000 0.855 179 D CB 0.852 41.653 40.800 0.001 0.000 1.180 179 D HN -0.134 nan 8.370 nan 0.000 0.484 180 P HA -0.245 nan 4.420 nan 0.000 0.218 180 P C 1.331 178.628 177.300 -0.005 0.000 1.152 180 P CA 2.808 65.906 63.100 -0.004 0.000 0.857 180 P CB -0.035 31.662 31.700 -0.004 0.000 0.787 181 A N -0.440 122.376 122.820 -0.007 0.000 1.852 181 A HA -0.211 4.112 4.320 0.004 0.000 0.217 181 A C 1.403 178.980 177.584 -0.012 0.000 1.215 181 A CA 2.769 54.799 52.037 -0.012 0.000 0.641 181 A CB -2.146 16.848 19.000 -0.010 0.000 0.838 181 A HN 0.343 nan 8.150 nan 0.000 0.450 182 T N -2.560 111.991 114.554 -0.005 0.000 4.104 182 T HA 0.507 4.859 4.350 0.004 0.000 0.285 182 T C 0.139 174.841 174.700 0.004 0.000 1.346 182 T CA 0.241 62.342 62.100 0.001 0.000 1.158 182 T CB 0.524 69.394 68.868 0.002 0.000 1.290 182 T HN 0.258 nan 8.240 nan 0.000 0.975 183 L N 0.367 121.606 121.223 0.026 0.000 3.003 183 L HA 0.306 4.648 4.340 0.004 0.000 0.335 183 L C 1.440 178.369 176.870 0.097 0.000 1.038 183 L CA 0.561 55.430 54.840 0.048 0.000 1.555 183 L CB -0.200 41.861 42.059 0.004 0.000 2.586 183 L HN 0.379 nan 8.230 nan 0.000 0.563 184 K N 0.233 120.661 120.400 0.045 0.000 2.361 184 K HA 0.168 4.490 4.320 0.004 0.000 0.196 184 K C 1.819 178.421 176.600 0.003 0.000 1.039 184 K CA 1.090 57.394 56.287 0.028 0.000 1.001 184 K CB -0.047 32.452 32.500 -0.002 0.000 0.795 184 K HN 0.270 nan 8.250 nan 0.000 0.495 185 L N 0.084 121.302 121.223 -0.008 0.000 2.017 185 L HA -0.095 4.248 4.340 0.004 0.000 0.208 185 L C 2.029 178.893 176.870 -0.011 0.000 1.073 185 L CA 1.587 56.385 54.840 -0.070 0.000 0.745 185 L CB -0.383 41.596 42.059 -0.134 0.000 0.894 185 L HN 0.292 nan 8.230 nan 0.000 0.432 186 F N 0.494 120.410 119.950 -0.056 0.000 2.147 186 F HA -0.309 4.217 4.527 -0.002 0.000 0.301 186 F C 1.954 177.758 175.800 0.006 0.000 1.084 186 F CA 1.840 59.834 58.000 -0.010 0.000 1.268 186 F CB -0.037 38.950 39.000 -0.022 0.000 1.009 186 F HN 0.007 nan 8.300 nan 0.000 0.486 187 L N -0.507 120.682 121.223 -0.056 0.000 2.270 187 L HA -0.074 4.268 4.340 0.004 0.000 0.210 187 L C 2.437 179.216 176.870 -0.151 0.000 1.104 187 L CA 0.898 55.649 54.840 -0.147 0.000 0.804 187 L CB -0.755 41.307 42.059 0.004 0.000 0.937 187 L HN 0.081 nan 8.230 nan 0.000 0.450 188 S N 0.038 115.667 115.700 -0.117 0.000 2.345 188 S HA -0.113 4.360 4.470 0.004 0.000 0.220 188 S C 1.724 176.239 174.600 -0.142 0.000 1.031 188 S CA 1.075 59.199 58.200 -0.127 0.000 0.996 188 S CB -0.556 62.573 63.200 -0.119 0.000 0.882 188 S HN 0.377 nan 8.310 nan 0.000 0.445 189 N N 2.068 120.689 118.700 -0.131 0.000 2.011 189 N HA -0.089 4.654 4.740 0.004 0.000 0.199 189 N C 1.761 177.192 175.510 -0.132 0.000 1.047 189 N CA 1.521 54.513 53.050 -0.096 0.000 0.863 189 N CB -0.653 37.917 38.487 0.139 0.000 1.056 189 N HN 0.284 nan 8.380 nan 0.000 0.427 190 M N 0.770 120.266 119.600 -0.174 0.000 2.088 190 M HA -0.240 4.242 4.480 0.004 0.000 0.256 190 M C 2.229 178.445 176.300 -0.139 0.000 1.071 190 M CA 1.729 56.908 55.300 -0.201 0.000 1.097 190 M CB -0.604 31.714 32.600 -0.470 0.000 1.315 190 M HN 0.220 nan 8.290 nan 0.000 0.406 191 E N 0.233 120.343 120.200 -0.150 0.000 2.070 191 E HA -0.234 4.119 4.350 0.004 0.000 0.197 191 E C 1.779 178.321 176.600 -0.096 0.000 1.004 191 E CA 1.935 58.263 56.400 -0.119 0.000 0.805 191 E CB -0.147 29.463 29.700 -0.149 0.000 0.744 191 E HN 0.411 nan 8.360 nan 0.000 0.451 192 R N -0.233 120.197 120.500 -0.117 0.000 2.080 192 R HA -0.129 4.214 4.340 0.004 0.000 0.236 192 R C 2.378 178.662 176.300 -0.028 0.000 1.137 192 R CA 1.512 57.567 56.100 -0.075 0.000 0.943 192 R CB -0.649 29.583 30.300 -0.113 0.000 0.846 192 R HN 0.220 nan 8.270 nan 0.000 0.431 193 L N 0.554 121.719 121.223 -0.096 0.000 1.970 193 L HA -0.184 4.158 4.340 0.004 0.000 0.212 193 L C 2.080 178.941 176.870 -0.015 0.000 1.071 193 L CA 1.776 56.562 54.840 -0.091 0.000 0.751 193 L CB -0.989 40.998 42.059 -0.121 0.000 0.889 193 L HN 0.190 nan 8.230 nan 0.000 0.432 194 L N -1.047 120.178 121.223 0.003 0.000 2.127 194 L HA -0.229 4.113 4.340 0.004 0.000 0.211 194 L C 2.545 179.453 176.870 0.063 0.000 1.089 194 L CA 1.425 56.283 54.840 0.030 0.000 0.757 194 L CB -1.587 40.488 42.059 0.027 0.000 0.899 194 L HN 0.395 nan 8.230 nan 0.000 0.434 195 H N -0.265 118.775 119.070 -0.049 0.000 2.421 195 H HA 0.003 4.561 4.556 0.004 0.000 0.298 195 H C 1.860 177.162 175.328 -0.043 0.000 1.087 195 H CA 1.081 57.102 56.048 -0.045 0.000 1.330 195 H CB 0.152 29.883 29.762 -0.052 0.000 1.388 195 H HN 0.287 nan 8.280 nan 0.000 0.526 196 A N 0.455 123.280 122.820 0.010 0.000 2.261 196 A HA 0.058 4.381 4.320 0.004 0.000 0.208 196 A C 0.149 177.700 177.584 -0.055 0.000 1.223 196 A CA 0.072 52.085 52.037 -0.040 0.000 0.833 196 A CB -0.233 18.749 19.000 -0.031 0.000 0.830 196 A HN 0.329 nan 8.150 nan 0.000 0.483 197 K N -1.497 118.869 120.400 -0.058 0.000 3.393 197 K HA -0.193 4.129 4.320 0.004 0.000 0.272 197 K C 0.037 176.618 176.600 -0.032 0.000 1.004 197 K CA 0.956 57.213 56.287 -0.051 0.000 0.764 197 K CB -2.774 29.682 32.500 -0.073 0.000 1.373 197 K HN 0.928 nan 8.250 nan 0.000 0.458 198 A N 0.073 122.892 122.820 -0.002 0.000 2.328 198 A HA 0.315 4.637 4.320 0.004 0.000 0.284 198 A C 1.362 178.997 177.584 0.086 0.000 1.160 198 A CA -0.121 51.934 52.037 0.030 0.000 0.818 198 A CB 0.241 19.262 19.000 0.035 0.000 1.087 198 A HN 0.508 nan 8.150 nan 0.000 0.504 199 H N 1.949 121.022 119.070 0.005 0.000 2.272 199 H HA -0.130 4.429 4.556 0.004 0.000 0.289 199 H C 1.163 176.499 175.328 0.015 0.000 1.100 199 H CA 1.574 57.627 56.048 0.009 0.000 1.209 199 H CB 0.334 30.103 29.762 0.012 0.000 1.348 199 H HN 0.811 nan 8.280 nan 0.000 0.481 200 G N -1.394 107.498 108.800 0.154 0.000 2.677 200 G HA2 0.425 4.388 3.960 0.004 0.000 0.291 200 G HA3 0.425 4.388 3.960 0.004 0.000 0.291 200 G C -2.013 172.928 174.900 0.069 0.000 1.435 200 G CA -0.233 44.910 45.100 0.072 0.000 0.826 200 G HN 0.270 nan 8.290 nan 0.000 0.491 201 V N 0.432 120.382 119.914 0.059 0.000 2.715 201 V HA 0.915 5.037 4.120 0.004 0.000 0.310 201 V C -1.064 175.068 176.094 0.063 0.000 1.054 201 V CA -1.042 61.297 62.300 0.066 0.000 0.928 201 V CB 1.915 33.774 31.823 0.060 0.000 1.007 201 V HN 0.707 nan 8.190 nan 0.000 0.437 202 R N 4.053 124.597 120.500 0.073 0.000 2.502 202 R HA 0.520 4.863 4.340 0.004 0.000 0.298 202 R C -1.384 174.967 176.300 0.085 0.000 1.018 202 R CA -0.417 55.733 56.100 0.082 0.000 0.899 202 R CB 1.544 31.903 30.300 0.097 0.000 1.181 202 R HN 0.656 nan 8.270 nan 0.000 0.444 203 V N 4.437 124.398 119.914 0.079 0.000 2.444 203 V HA 0.523 4.645 4.120 0.004 0.000 0.294 203 V C 0.562 176.683 176.094 0.044 0.000 1.022 203 V CA -0.478 61.859 62.300 0.063 0.000 0.850 203 V CB 1.373 33.232 31.823 0.059 0.000 0.992 203 V HN 0.845 nan 8.190 nan 0.000 0.426 204 I N 3.150 123.755 120.570 0.059 0.000 4.327 204 I HA 0.613 4.785 4.170 0.004 0.000 0.331 204 I C 1.192 177.324 176.117 0.025 0.000 1.348 204 I CA 0.344 61.698 61.300 0.089 0.000 1.152 204 I CB 0.678 38.775 38.000 0.162 0.000 1.151 204 I HN 1.079 nan 8.210 nan 0.000 0.410 205 G N 2.187 110.974 108.800 -0.021 0.000 2.160 205 G HA2 -0.266 3.696 3.960 0.004 0.000 0.244 205 G HA3 -0.266 3.696 3.960 0.004 0.000 0.244 205 G C 0.159 175.061 174.900 0.003 0.000 1.022 205 G CA 0.405 45.477 45.100 -0.045 0.000 0.741 205 G HN 0.676 nan 8.290 nan 0.000 0.508 206 S N -0.443 115.259 115.700 0.003 0.000 2.571 206 S HA 0.604 5.076 4.470 0.004 0.000 0.238 206 S C 1.541 176.103 174.600 -0.063 0.000 1.153 206 S CA 0.740 58.925 58.200 -0.026 0.000 1.141 206 S CB 0.574 63.734 63.200 -0.067 0.000 1.133 206 S HN 0.810 nan 8.310 nan 0.000 0.464 207 S N 2.975 118.652 115.700 -0.037 0.000 2.369 207 S HA -0.218 4.255 4.470 0.004 0.000 0.225 207 S C 2.317 176.758 174.600 -0.265 0.000 1.043 207 S CA 2.375 60.513 58.200 -0.103 0.000 1.074 207 S CB -1.260 61.911 63.200 -0.048 0.000 0.962 207 S HN 1.008 nan 8.310 nan 0.000 0.433 208 T N 1.280 115.725 114.554 -0.181 0.000 2.788 208 T HA 0.057 4.409 4.350 0.004 0.000 0.268 208 T C 1.776 176.287 174.700 -0.314 0.000 1.044 208 T CA 0.949 62.921 62.100 -0.213 0.000 1.139 208 T CB -0.678 68.127 68.868 -0.104 0.000 0.867 208 T HN 0.255 nan 8.240 nan 0.000 0.454 209 L N 0.945 121.977 121.223 -0.318 0.000 2.056 209 L HA 0.019 4.361 4.340 0.004 0.000 0.207 209 L C 3.404 179.929 176.870 -0.575 0.000 1.078 209 L CA 1.400 55.950 54.840 -0.483 0.000 0.749 209 L CB -1.149 40.640 42.059 -0.449 0.000 0.901 209 L HN 0.427 nan 8.230 nan 0.000 0.433 210 A N 0.551 123.153 122.820 -0.363 0.000 1.884 210 A HA -0.248 4.074 4.320 0.004 0.000 0.219 210 A C 2.210 179.629 177.584 -0.274 0.000 1.197 210 A CA 1.792 53.702 52.037 -0.213 0.000 0.637 210 A CB -0.909 18.094 19.000 0.004 0.000 0.827 210 A HN 0.391 nan 8.150 nan 0.000 0.450 211 L N -1.107 119.835 121.223 -0.469 0.000 2.131 211 L HA -0.229 4.113 4.340 0.004 0.000 0.210 211 L C 2.695 179.411 176.870 -0.256 0.000 1.092 211 L CA 0.991 55.585 54.840 -0.411 0.000 0.759 211 L CB -0.601 41.174 42.059 -0.474 0.000 0.903 211 L HN 0.538 nan 8.230 nan 0.000 0.435 212 C N -1.057 118.027 119.300 -0.360 0.000 2.446 212 C HA -0.146 4.316 4.460 0.004 0.000 0.277 212 C C 2.757 177.663 174.990 -0.140 0.000 1.275 212 C CA 0.267 59.036 59.018 -0.415 0.000 1.727 212 C CB -1.019 26.111 27.740 -1.016 0.000 2.010 212 C HN 0.519 nan 8.230 nan 0.000 0.486 213 H N 0.189 119.186 119.070 -0.121 0.000 2.353 213 H HA -0.122 4.436 4.556 0.003 0.000 0.298 213 H C 2.250 177.593 175.328 0.026 0.000 1.103 213 H CA 1.262 57.310 56.048 0.000 0.000 1.293 213 H CB -0.918 28.850 29.762 0.011 0.000 1.372 213 H HN 0.341 nan 8.280 nan 0.000 0.501 214 L N 0.240 121.542 121.223 0.132 0.000 2.013 214 L HA -0.221 4.121 4.340 0.004 0.000 0.212 214 L C 2.429 179.344 176.870 0.075 0.000 1.073 214 L CA 1.678 56.573 54.840 0.091 0.000 0.753 214 L CB -0.811 41.281 42.059 0.055 0.000 0.890 214 L HN 0.280 nan 8.230 nan 0.000 0.432 215 A N -0.153 122.705 122.820 0.063 0.000 1.883 215 A HA -0.253 4.069 4.320 0.004 0.000 0.217 215 A C 2.472 180.123 177.584 0.110 0.000 1.186 215 A CA 2.338 54.423 52.037 0.080 0.000 0.624 215 A CB -0.856 18.203 19.000 0.099 0.000 0.822 215 A HN 0.672 nan 8.150 nan 0.000 0.444 216 S N -1.845 113.958 115.700 0.171 0.000 2.382 216 S HA 0.255 4.728 4.470 0.004 0.000 0.228 216 S C 1.606 176.268 174.600 0.102 0.000 1.027 216 S CA 1.691 59.996 58.200 0.175 0.000 0.991 216 S CB -0.457 62.904 63.200 0.270 0.000 0.823 216 S HN 2.024 nan 8.310 nan 0.000 0.469 217 G N 0.037 108.891 108.800 0.091 0.000 2.192 217 G HA2 -0.030 3.932 3.960 0.004 0.000 0.193 217 G HA3 -0.030 3.932 3.960 0.004 0.000 0.193 217 G C 0.778 175.705 174.900 0.045 0.000 0.999 217 G CA 0.075 45.210 45.100 0.059 0.000 0.659 217 G HN 1.220 nan 8.290 nan 0.000 0.503 218 A N -0.467 122.378 122.820 0.042 0.000 2.206 218 A HA 0.788 5.110 4.320 0.004 0.000 0.211 218 A C 1.369 178.949 177.584 -0.006 0.000 1.158 218 A CA 1.977 54.004 52.037 -0.017 0.000 0.761 218 A CB -0.115 18.819 19.000 -0.110 0.000 0.801 218 A HN 2.065 nan 8.150 nan 0.000 0.473 219 A N -1.380 121.471 122.820 0.052 0.000 2.485 219 A HA 0.626 4.949 4.320 0.004 0.000 0.292 219 A C -0.287 177.346 177.584 0.083 0.000 1.147 219 A CA -0.290 51.792 52.037 0.075 0.000 0.750 219 A CB 0.811 19.887 19.000 0.127 0.000 1.331 219 A HN 0.001 nan 8.150 nan 0.000 0.419 220 D N -0.608 119.847 120.400 0.091 0.000 2.422 220 D HA 0.461 5.103 4.640 0.004 0.000 0.218 220 D C 0.506 176.862 176.300 0.093 0.000 1.047 220 D CA 1.552 55.602 54.000 0.083 0.000 0.885 220 D CB 1.081 41.929 40.800 0.081 0.000 1.035 220 D HN 0.840 nan 8.370 nan 0.000 0.502 221 A N -0.494 122.399 122.820 0.122 0.000 2.564 221 A HA 0.592 4.915 4.320 0.004 0.000 0.291 221 A C -2.106 175.616 177.584 0.229 0.000 1.102 221 A CA -0.626 51.499 52.037 0.146 0.000 0.660 221 A CB 1.421 20.487 19.000 0.111 0.000 1.283 221 A HN 0.024 nan 8.150 nan 0.000 0.430 222 Y N -0.288 120.064 120.300 0.088 0.000 2.562 222 Y HA 0.666 5.219 4.550 0.004 0.000 0.345 222 Y C -1.521 174.466 175.900 0.146 0.000 1.045 222 Y CA -0.755 57.396 58.100 0.085 0.000 1.028 222 Y CB 2.098 40.567 38.460 0.014 0.000 1.297 222 Y HN 1.250 nan 8.280 nan 0.000 0.463 223 Y N 2.637 122.589 120.300 -0.580 0.000 2.519 223 Y HA 0.718 5.270 4.550 0.003 0.000 0.336 223 Y C -1.816 173.777 175.900 -0.511 0.000 1.089 223 Y CA -0.870 57.008 58.100 -0.370 0.000 1.025 223 Y CB 1.682 40.025 38.460 -0.195 0.000 1.318 223 Y HN 0.764 nan 8.280 nan 0.000 0.452 224 Q N 3.136 122.730 119.800 -0.343 0.000 2.479 224 Q HA 0.491 4.833 4.340 0.004 0.000 0.276 224 Q C -2.410 173.434 176.000 -0.260 0.000 0.989 224 Q CA -0.738 54.903 55.803 -0.270 0.000 0.864 224 Q CB 2.268 30.921 28.738 -0.142 0.000 1.444 224 Q HN 0.781 nan 8.270 nan 0.000 0.388 225 F N 0.766 120.701 119.950 -0.026 0.000 2.426 225 F HA 0.566 5.095 4.527 0.003 0.000 0.348 225 F C 0.985 176.750 175.800 -0.058 0.000 1.124 225 F CA 0.288 58.279 58.000 -0.015 0.000 1.008 225 F CB 2.173 41.184 39.000 0.020 0.000 1.139 225 F HN 0.780 nan 8.300 nan 0.000 0.452 226 G N 2.949 111.765 108.800 0.027 0.000 2.141 226 G HA2 -0.184 3.778 3.960 0.004 0.000 0.195 226 G HA3 -0.184 3.778 3.960 0.004 0.000 0.195 226 G C -0.667 174.073 174.900 -0.267 0.000 1.012 226 G CA -0.264 44.784 45.100 -0.086 0.000 0.696 226 G HN 0.827 nan 8.290 nan 0.000 0.508 227 L N -0.433 120.641 121.223 -0.249 0.000 2.295 227 L HA 0.873 5.215 4.340 0.004 0.000 0.285 227 L C 0.438 177.054 176.870 -0.423 0.000 1.035 227 L CA -1.320 53.323 54.840 -0.328 0.000 0.806 227 L CB 0.691 42.660 42.059 -0.150 0.000 1.214 227 L HN 0.133 nan 8.230 nan 0.000 0.426 228 H N 2.250 121.069 119.070 -0.417 0.000 2.671 228 H HA 0.095 4.654 4.556 0.004 0.000 0.372 228 H C 1.151 176.031 175.328 -0.747 0.000 1.227 228 H CA -0.146 55.419 56.048 -0.806 0.000 1.426 228 H CB 1.283 30.048 29.762 -1.661 0.000 1.480 228 H HN 1.110 nan 8.280 nan 0.000 0.611 229 c N -0.484 117.775 118.600 -0.567 0.000 2.448 229 c HA -0.056 4.516 4.570 0.004 0.000 0.280 229 c C 2.290 176.289 174.090 -0.151 0.000 1.398 229 c CA -0.074 56.087 56.329 -0.280 0.000 1.774 229 c CB -1.799 40.612 42.510 -0.166 0.000 1.888 229 c HN 0.930 nan 8.230 nan 0.000 0.519 230 W N 1.678 123.010 121.300 0.054 0.000 2.595 230 W HA 0.220 4.881 4.660 0.002 0.000 0.257 230 W C 1.419 177.961 176.519 0.038 0.000 1.267 230 W CA 0.758 58.128 57.345 0.042 0.000 1.300 230 W CB -1.011 28.483 29.460 0.056 0.000 1.120 230 W HN 0.153 nan 8.180 nan 0.000 0.618 231 D N 0.804 121.223 120.400 0.033 0.000 2.323 231 D HA -0.038 4.604 4.640 0.004 0.000 0.209 231 D C 1.747 178.022 176.300 -0.042 0.000 0.973 231 D CA 1.004 55.027 54.000 0.039 0.000 0.874 231 D CB 0.233 41.018 40.800 -0.025 0.000 0.930 231 D HN 0.335 nan 8.370 nan 0.000 0.521 232 L N -0.350 120.831 121.223 -0.071 0.000 2.653 232 L HA 0.337 4.680 4.340 0.004 0.000 0.230 232 L C 1.981 178.809 176.870 -0.069 0.000 1.055 232 L CA 0.472 55.254 54.840 -0.097 0.000 0.880 232 L CB -0.094 41.890 42.059 -0.125 0.000 1.195 232 L HN -0.148 nan 8.230 nan 0.000 0.492 233 A N 0.697 123.489 122.820 -0.047 0.000 1.859 233 A HA -0.235 4.088 4.320 0.004 0.000 0.218 233 A C 2.421 179.987 177.584 -0.030 0.000 1.209 233 A CA 2.623 54.630 52.037 -0.050 0.000 0.639 233 A CB -1.421 17.555 19.000 -0.041 0.000 0.835 233 A HN 0.564 nan 8.150 nan 0.000 0.450 234 A N -0.593 122.235 122.820 0.014 0.000 1.883 234 A HA 0.124 4.446 4.320 0.004 0.000 0.217 234 A C 2.553 180.161 177.584 0.039 0.000 1.186 234 A CA 2.547 54.618 52.037 0.056 0.000 0.624 234 A CB -1.156 17.907 19.000 0.105 0.000 0.822 234 A HN 1.242 nan 8.150 nan 0.000 0.444 235 A N -1.198 121.615 122.820 -0.012 0.000 1.902 235 A HA -0.082 4.240 4.320 0.004 0.000 0.217 235 A C 2.286 179.848 177.584 -0.037 0.000 1.181 235 A CA 2.268 54.274 52.037 -0.050 0.000 0.623 235 A CB -1.315 17.605 19.000 -0.133 0.000 0.818 235 A HN 0.430 nan 8.150 nan 0.000 0.443 236 T N -0.383 114.144 114.554 -0.044 0.000 2.759 236 T HA -0.123 4.229 4.350 0.004 0.000 0.269 236 T C 1.833 176.526 174.700 -0.012 0.000 1.042 236 T CA 1.491 63.568 62.100 -0.037 0.000 1.140 236 T CB -0.375 68.462 68.868 -0.051 0.000 0.864 236 T HN 0.152 nan 8.240 nan 0.000 0.455 237 V N 1.010 120.928 119.914 0.007 0.000 2.295 237 V HA -0.131 3.991 4.120 0.004 0.000 0.246 237 V C 2.301 178.432 176.094 0.061 0.000 1.049 237 V CA 1.520 63.842 62.300 0.037 0.000 1.024 237 V CB -0.452 31.416 31.823 0.074 0.000 0.648 237 V HN 0.471 nan 8.190 nan 0.000 0.447 238 I N -0.405 120.211 120.570 0.076 0.000 2.252 238 I HA -0.214 3.958 4.170 0.004 0.000 0.245 238 I C 2.174 178.324 176.117 0.055 0.000 1.102 238 I CA 1.537 62.894 61.300 0.095 0.000 1.385 238 I CB -0.286 37.791 38.000 0.128 0.000 1.064 238 I HN 0.223 nan 8.210 nan 0.000 0.414 239 I N 0.100 120.685 120.570 0.025 0.000 2.226 239 I HA -0.253 3.919 4.170 0.004 0.000 0.245 239 I C 2.676 178.800 176.117 0.011 0.000 1.100 239 I CA 1.265 62.573 61.300 0.013 0.000 1.374 239 I CB -0.728 37.269 38.000 -0.005 0.000 1.057 239 I HN 0.204 nan 8.210 nan 0.000 0.413 240 R N 0.973 121.478 120.500 0.008 0.000 2.082 240 R HA -0.158 4.184 4.340 0.004 0.000 0.234 240 R C 2.155 178.458 176.300 0.006 0.000 1.136 240 R CA 1.328 57.431 56.100 0.005 0.000 0.935 240 R CB -0.486 29.815 30.300 0.002 0.000 0.842 240 R HN 0.336 nan 8.270 nan 0.000 0.430 241 E N 0.355 120.564 120.200 0.014 0.000 2.333 241 E HA -0.092 4.261 4.350 0.004 0.000 0.198 241 E C 1.593 178.181 176.600 -0.020 0.000 1.007 241 E CA 0.940 57.343 56.400 0.006 0.000 0.845 241 E CB -0.039 29.678 29.700 0.028 0.000 0.766 241 E HN 0.339 nan 8.360 nan 0.000 0.507 242 A N -0.559 122.254 122.820 -0.012 0.000 2.178 242 A HA 0.308 4.630 4.320 0.004 0.000 0.211 242 A C 1.672 179.244 177.584 -0.019 0.000 1.157 242 A CA 1.134 53.155 52.037 -0.026 0.000 0.780 242 A CB 0.152 19.153 19.000 0.002 0.000 0.828 242 A HN 0.262 nan 8.150 nan 0.000 0.476 243 G N -2.310 106.484 108.800 -0.009 0.000 2.168 243 G HA2 0.066 4.028 3.960 0.004 0.000 0.197 243 G HA3 0.066 4.028 3.960 0.004 0.000 0.197 243 G C 0.569 175.470 174.900 0.003 0.000 0.997 243 G CA 0.060 45.157 45.100 -0.005 0.000 0.658 243 G HN 1.255 nan 8.290 nan 0.000 0.513 244 G N -0.284 108.520 108.800 0.007 0.000 2.477 244 G HA2 0.737 4.700 3.960 0.004 0.000 0.304 244 G HA3 0.737 4.700 3.960 0.004 0.000 0.304 244 G C -0.023 174.882 174.900 0.008 0.000 1.175 244 G CA -0.292 44.815 45.100 0.012 0.000 0.907 244 G HN 1.375 nan 8.290 nan 0.000 0.509 245 I N -0.544 120.033 120.570 0.011 0.000 2.377 245 I HA 0.687 4.859 4.170 0.004 0.000 0.293 245 I C -1.042 175.079 176.117 0.007 0.000 0.987 245 I CA -0.850 60.454 61.300 0.006 0.000 1.185 245 I CB 2.212 40.215 38.000 0.005 0.000 1.341 245 I HN 0.174 nan 8.210 nan 0.000 0.455 246 V N 8.189 128.102 119.914 -0.003 0.000 2.350 246 V HA 0.533 4.656 4.120 0.004 0.000 0.285 246 V C 0.118 176.202 176.094 -0.017 0.000 1.014 246 V CA -0.318 61.977 62.300 -0.008 0.000 0.831 246 V CB 0.970 32.781 31.823 -0.020 0.000 1.000 246 V HN 0.803 nan 8.190 nan 0.000 0.433 247 I N 0.469 121.030 120.570 -0.015 0.000 3.322 247 I HA 0.743 4.915 4.170 0.004 0.000 0.313 247 I C -0.392 175.702 176.117 -0.039 0.000 1.129 247 I CA -1.103 60.182 61.300 -0.025 0.000 0.963 247 I CB 1.923 39.912 38.000 -0.018 0.000 1.273 247 I HN 0.440 nan 8.210 nan 0.000 0.473 248 D N 0.881 121.255 120.400 -0.043 0.000 2.399 248 D HA 0.119 4.761 4.640 0.004 0.000 0.241 248 D C 1.030 177.290 176.300 -0.067 0.000 1.133 248 D CA 0.332 54.297 54.000 -0.058 0.000 0.890 248 D CB 1.487 42.260 40.800 -0.044 0.000 1.201 248 D HN 0.656 nan 8.370 nan 0.000 0.432 249 T N 0.686 115.170 114.554 -0.116 0.000 2.778 249 T HA -0.206 4.146 4.350 0.004 0.000 0.269 249 T C 1.747 176.425 174.700 -0.038 0.000 1.050 249 T CA 1.840 63.850 62.100 -0.149 0.000 1.137 249 T CB -0.322 68.337 68.868 -0.350 0.000 0.860 249 T HN 0.535 nan 8.240 nan 0.000 0.468 250 S N -0.583 115.109 115.700 -0.013 0.000 2.603 250 S HA 0.334 4.806 4.470 0.004 0.000 0.220 250 S C 1.765 176.365 174.600 0.001 0.000 0.967 250 S CA 0.919 59.127 58.200 0.014 0.000 0.920 250 S CB 0.004 63.216 63.200 0.019 0.000 0.773 250 S HN 0.724 nan 8.310 nan 0.000 0.529 251 G N 0.332 109.125 108.800 -0.011 0.000 2.279 251 G HA2 -0.135 3.827 3.960 0.004 0.000 0.223 251 G HA3 -0.135 3.827 3.960 0.004 0.000 0.223 251 G C 0.649 175.541 174.900 -0.012 0.000 1.015 251 G CA -0.064 45.029 45.100 -0.011 0.000 0.621 251 G HN 1.090 nan 8.290 nan 0.000 0.506 252 G N 1.240 110.033 108.800 -0.013 0.000 2.647 252 G HA2 0.479 4.441 3.960 0.004 0.000 0.271 252 G HA3 0.479 4.441 3.960 0.004 0.000 0.271 252 G C -1.616 173.272 174.900 -0.020 0.000 1.300 252 G CA 0.195 45.287 45.100 -0.014 0.000 0.997 252 G HN 0.434 nan 8.290 nan 0.000 0.533 253 P HA 0.196 nan 4.420 nan 0.000 0.274 253 P C -0.103 177.176 177.300 -0.035 0.000 1.256 253 P CA -0.822 62.262 63.100 -0.026 0.000 0.795 253 P CB 0.502 32.187 31.700 -0.025 0.000 1.038 254 L N 1.560 122.758 121.223 -0.041 0.000 2.513 254 L HA 0.111 4.454 4.340 0.004 0.000 0.272 254 L C 0.005 176.842 176.870 -0.056 0.000 1.187 254 L CA 0.816 55.624 54.840 -0.052 0.000 0.895 254 L CB -0.831 41.194 42.059 -0.057 0.000 1.147 254 L HN 0.226 nan 8.230 nan 0.000 0.483 255 D N 4.256 124.620 120.400 -0.059 0.000 2.462 255 D HA 0.122 4.764 4.640 0.004 0.000 0.249 255 D C 0.888 177.147 176.300 -0.069 0.000 1.117 255 D CA -0.470 53.495 54.000 -0.058 0.000 0.900 255 D CB 0.721 41.494 40.800 -0.044 0.000 1.039 255 D HN 0.464 nan 8.370 nan 0.000 0.516 256 L N 2.960 124.135 121.223 -0.080 0.000 2.197 256 L HA -0.066 4.277 4.340 0.004 0.000 0.215 256 L C 1.975 178.794 176.870 -0.085 0.000 1.095 256 L CA 1.462 56.247 54.840 -0.092 0.000 0.764 256 L CB -0.473 41.526 42.059 -0.101 0.000 0.897 256 L HN 0.610 nan 8.230 nan 0.000 0.436 257 M N -2.050 117.511 119.600 -0.065 0.000 2.568 257 M HA 0.079 4.561 4.480 0.004 0.000 0.226 257 M C 1.503 177.779 176.300 -0.039 0.000 1.148 257 M CA 0.318 55.589 55.300 -0.048 0.000 1.007 257 M CB 0.101 32.681 32.600 -0.034 0.000 1.651 257 M HN 0.218 nan 8.290 nan 0.000 0.488 258 A N -1.551 121.238 122.820 -0.051 0.000 2.267 258 A HA 0.098 4.420 4.320 0.004 0.000 0.213 258 A C 1.295 178.849 177.584 -0.050 0.000 1.192 258 A CA 0.148 52.161 52.037 -0.040 0.000 0.851 258 A CB -0.492 18.482 19.000 -0.044 0.000 0.881 258 A HN 0.663 nan 8.150 nan 0.000 0.494 259 C N -0.426 118.826 119.300 -0.080 0.000 4.259 259 C HA -0.141 4.321 4.460 0.004 0.000 0.294 259 C C 0.727 175.645 174.990 -0.119 0.000 1.459 259 C CA 1.315 60.267 59.018 -0.111 0.000 2.016 259 C CB -2.826 24.868 27.740 -0.077 0.000 1.274 259 C HN 0.858 nan 8.230 nan 0.000 0.792 260 R N -1.633 118.784 120.500 -0.139 0.000 2.739 260 R HA 0.875 5.218 4.340 0.004 0.000 0.271 260 R C -1.715 174.460 176.300 -0.208 0.000 1.010 260 R CA -0.841 55.120 56.100 -0.231 0.000 0.897 260 R CB 1.855 31.951 30.300 -0.341 0.000 1.236 260 R HN 0.186 nan 8.270 nan 0.000 0.466 261 V N 1.350 121.126 119.914 -0.230 0.000 3.048 261 V HA 0.525 4.647 4.120 0.004 0.000 0.303 261 V C -1.551 174.498 176.094 -0.074 0.000 1.214 261 V CA -0.670 61.565 62.300 -0.108 0.000 0.984 261 V CB 2.702 34.515 31.823 -0.016 0.000 1.054 261 V HN 0.626 nan 8.190 nan 0.000 0.430 262 V N 4.538 124.437 119.914 -0.024 0.000 2.483 262 V HA 0.919 5.042 4.120 0.004 0.000 0.297 262 V C 0.076 176.207 176.094 0.061 0.000 1.027 262 V CA 0.029 62.352 62.300 0.038 0.000 0.855 262 V CB 1.462 33.286 31.823 0.001 0.000 0.995 262 V HN 1.148 nan 8.190 nan 0.000 0.424 263 A N 3.981 126.874 122.820 0.122 0.000 2.413 263 A HA 1.081 5.403 4.320 0.004 0.000 0.307 263 A C -0.381 177.264 177.584 0.102 0.000 1.087 263 A CA -0.063 52.029 52.037 0.092 0.000 0.750 263 A CB 2.072 21.119 19.000 0.079 0.000 1.296 263 A HN 1.759 nan 8.150 nan 0.000 0.423 264 A N -0.280 122.580 122.820 0.066 0.000 2.586 264 A HA 0.630 4.952 4.320 0.004 0.000 0.291 264 A C 0.759 178.370 177.584 0.045 0.000 1.062 264 A CA 0.305 52.380 52.037 0.063 0.000 0.666 264 A CB -0.140 18.891 19.000 0.051 0.000 1.281 264 A HN 1.903 nan 8.150 nan 0.000 0.421 265 S N -0.374 115.353 115.700 0.045 0.000 2.383 265 S HA 0.101 4.573 4.470 0.004 0.000 0.227 265 S C 0.906 175.520 174.600 0.024 0.000 1.026 265 S CA 1.764 59.985 58.200 0.035 0.000 0.981 265 S CB -0.644 62.579 63.200 0.038 0.000 0.818 265 S HN 2.102 nan 8.310 nan 0.000 0.472 266 T N -1.789 112.778 114.554 0.021 0.000 2.912 266 T HA 0.574 4.926 4.350 0.004 0.000 0.299 266 T C 0.185 174.892 174.700 0.011 0.000 1.052 266 T CA -0.998 61.111 62.100 0.014 0.000 0.996 266 T CB 2.291 71.166 68.868 0.011 0.000 1.070 266 T HN 0.094 nan 8.240 nan 0.000 0.465 267 R N 0.853 121.357 120.500 0.006 0.000 2.139 267 R HA -0.163 4.179 4.340 0.004 0.000 0.243 267 R C 1.746 178.047 176.300 0.001 0.000 1.145 267 R CA 2.089 58.191 56.100 0.003 0.000 0.976 267 R CB -0.361 29.939 30.300 0.000 0.000 0.866 267 R HN 0.857 nan 8.270 nan 0.000 0.449 268 E N -0.077 120.124 120.200 0.001 0.000 2.049 268 E HA -0.271 4.082 4.350 0.004 0.000 0.198 268 E C 1.793 178.392 176.600 -0.001 0.000 1.007 268 E CA 2.099 58.498 56.400 -0.001 0.000 0.809 268 E CB -0.187 29.512 29.700 -0.001 0.000 0.749 268 E HN 0.263 nan 8.360 nan 0.000 0.450 269 M N 0.473 120.076 119.600 0.005 0.000 2.099 269 M HA -0.051 4.431 4.480 0.004 0.000 0.262 269 M C 2.086 178.389 176.300 0.005 0.000 1.067 269 M CA 1.922 57.227 55.300 0.008 0.000 1.124 269 M CB -0.440 32.172 32.600 0.020 0.000 1.353 269 M HN 0.095 nan 8.290 nan 0.000 0.410 270 A N 0.060 122.886 122.820 0.009 0.000 1.997 270 A HA -0.222 4.101 4.320 0.004 0.000 0.221 270 A C 2.007 179.587 177.584 -0.007 0.000 1.172 270 A CA 2.210 54.251 52.037 0.006 0.000 0.645 270 A CB -0.703 18.301 19.000 0.007 0.000 0.813 270 A HN 0.584 nan 8.150 nan 0.000 0.454 271 M N -0.554 119.041 119.600 -0.008 0.000 2.098 271 M HA 0.056 4.538 4.480 0.004 0.000 0.262 271 M C 2.143 178.432 176.300 -0.020 0.000 1.072 271 M CA 1.093 56.386 55.300 -0.013 0.000 1.133 271 M CB -1.631 30.963 32.600 -0.010 0.000 1.344 271 M HN 0.368 nan 8.290 nan 0.000 0.414 272 L N -0.678 120.533 121.223 -0.019 0.000 2.081 272 L HA -0.242 4.101 4.340 0.004 0.000 0.212 272 L C 2.367 179.212 176.870 -0.041 0.000 1.080 272 L CA 1.045 55.870 54.840 -0.027 0.000 0.754 272 L CB -0.807 41.239 42.059 -0.022 0.000 0.893 272 L HN 0.189 nan 8.230 nan 0.000 0.433 273 I N -0.057 120.487 120.570 -0.044 0.000 2.133 273 I HA -0.243 3.929 4.170 0.004 0.000 0.238 273 I C 2.780 178.846 176.117 -0.086 0.000 1.074 273 I CA 1.474 62.725 61.300 -0.081 0.000 1.342 273 I CB -0.563 37.398 38.000 -0.065 0.000 1.053 273 I HN 0.141 nan 8.210 nan 0.000 0.404 274 A N -0.514 122.276 122.820 -0.050 0.000 1.927 274 A HA -0.300 4.022 4.320 0.004 0.000 0.220 274 A C 2.146 179.713 177.584 -0.029 0.000 1.185 274 A CA 1.886 53.903 52.037 -0.034 0.000 0.639 274 A CB -0.641 18.347 19.000 -0.019 0.000 0.820 274 A HN 0.420 nan 8.150 nan 0.000 0.451 275 Q N -0.745 119.036 119.800 -0.030 0.000 2.415 275 Q HA 0.413 4.755 4.340 0.004 0.000 0.206 275 Q C -0.014 175.965 176.000 -0.035 0.000 0.946 275 Q CA 0.647 56.435 55.803 -0.025 0.000 0.951 275 Q CB -0.241 28.485 28.738 -0.020 0.000 1.026 275 Q HN 0.557 nan 8.270 nan 0.000 0.510 276 A N -0.360 122.426 122.820 -0.057 0.000 2.328 276 A HA 0.773 5.095 4.320 0.004 0.000 0.318 276 A C -0.688 176.834 177.584 -0.104 0.000 1.347 276 A CA 0.219 52.209 52.037 -0.078 0.000 0.842 276 A CB -0.148 18.794 19.000 -0.097 0.000 1.148 276 A HN 0.361 nan 8.150 nan 0.000 0.499 277 L N 0.000 121.184 121.223 -0.065 0.000 2.949 277 L HA 0.000 4.342 4.340 0.004 0.000 0.249 277 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 277 L CB 0.000 42.103 42.059 0.074 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502