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 1g6q_1_3 DATA FIRST_RESID 30 DATA SEQUENCE YGIHEEMLQD TVRTLSYRNA IIQNKDLFKD KIVLDVGCGT GILSMFAAKH DATA SEQUENCE GAKHVIGVDM SSIIEMAKEL VELNGFSDKI TLLRGKLEDV HLPFPKVDII DATA SEQUENCE ISEWMGYFLL YESMMDTVLY ARDHYLVEGG LIFPDKCSIH LAGLEDSQYK DATA SEQUENCE DEKLNYWQDV YGFDYSPFVP LVLHEPIVDT VERNNVNTTS DKLIEFDLNT DATA SEQUENCE VKISDLAFKS NFKLTAKRQD MINGIVTWFD IVFPAPKGKR PVEFSTGPHA DATA SEQUENCE PYTHWKQTIF YFPDDLDAET GDTIEGELVC SPNEKNNRDL NIKISYKFES DATA SEQUENCE NGIDGNSRSR KNEGSYLMH 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 30 Y HA 0.000 nan 4.550 nan 0.000 0.201 30 Y C 0.000 175.908 175.900 0.014 0.000 1.272 30 Y CA 0.000 58.131 58.100 0.051 0.000 1.940 30 Y CB 0.000 38.494 38.460 0.057 0.000 1.050 31 G N 1.259 110.049 108.800 -0.017 0.000 2.692 31 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.339 31 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.339 31 G C 1.492 176.325 174.900 -0.111 0.000 1.226 31 G CA 2.050 47.118 45.100 -0.053 0.000 0.979 31 G HN 1.663 nan 8.290 nan 0.000 0.549 32 I N 0.668 121.119 120.570 -0.198 0.000 2.367 32 I HA -0.278 3.892 4.170 -0.001 0.000 0.256 32 I C 2.453 178.324 176.117 -0.410 0.000 1.132 32 I CA 2.709 63.819 61.300 -0.316 0.000 1.397 32 I CB -0.163 37.613 38.000 -0.372 0.000 1.074 32 I HN 0.569 nan 8.210 nan 0.000 0.435 33 H N -0.043 118.980 119.070 -0.080 0.000 2.384 33 H HA -0.092 4.463 4.556 -0.001 0.000 0.300 33 H C 1.980 177.255 175.328 -0.088 0.000 1.057 33 H CA 1.412 57.406 56.048 -0.090 0.000 1.370 33 H CB -0.259 29.463 29.762 -0.066 0.000 1.417 33 H HN 0.500 nan 8.280 nan 0.000 0.527 34 E N 0.991 121.205 120.200 0.023 0.000 2.153 34 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 34 E C 2.065 178.644 176.600 -0.035 0.000 0.988 34 E CA 0.914 57.312 56.400 -0.004 0.000 0.811 34 E CB 0.253 29.950 29.700 -0.005 0.000 0.746 34 E HN 0.516 nan 8.360 nan 0.000 0.466 35 E N -0.451 119.705 120.200 -0.074 0.000 2.046 35 E HA -0.168 4.181 4.350 -0.001 0.000 0.190 35 E C 2.062 178.566 176.600 -0.160 0.000 0.982 35 E CA 0.837 57.182 56.400 -0.091 0.000 0.800 35 E CB 0.086 29.722 29.700 -0.107 0.000 0.756 35 E HN 0.209 nan 8.360 nan 0.000 0.449 36 M N 0.487 119.937 119.600 -0.251 0.000 2.065 36 M HA -0.192 4.288 4.480 -0.001 0.000 0.259 36 M C 2.443 178.660 176.300 -0.138 0.000 1.069 36 M CA 1.441 56.564 55.300 -0.296 0.000 1.110 36 M CB -0.966 31.491 32.600 -0.238 0.000 1.328 36 M HN 0.242 nan 8.290 nan 0.000 0.405 37 L N -0.577 120.602 121.223 -0.073 0.000 2.141 37 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 37 L C 2.399 179.254 176.870 -0.025 0.000 1.094 37 L CA 0.957 55.773 54.840 -0.040 0.000 0.763 37 L CB -0.561 41.480 42.059 -0.029 0.000 0.908 37 L HN 0.406 nan 8.230 nan 0.000 0.437 38 Q N -0.733 119.052 119.800 -0.026 0.000 2.435 38 Q HA -0.100 4.240 4.340 -0.001 0.000 0.207 38 Q C 0.273 176.273 176.000 -0.000 0.000 0.956 38 Q CA 0.141 55.941 55.803 -0.004 0.000 0.917 38 Q CB 0.001 28.744 28.738 0.008 0.000 0.997 38 Q HN 0.256 nan 8.270 nan 0.000 0.497 39 D N 1.004 121.382 120.400 -0.035 0.000 2.398 39 D HA -0.048 4.592 4.640 -0.001 0.000 0.250 39 D C 1.100 177.360 176.300 -0.066 0.000 1.287 39 D CA 0.234 54.194 54.000 -0.067 0.000 0.992 39 D CB 0.707 41.431 40.800 -0.126 0.000 1.071 39 D HN 0.217 nan 8.370 nan 0.000 0.514 40 T N -0.281 114.246 114.554 -0.045 0.000 2.788 40 T HA -0.166 4.183 4.350 -0.001 0.000 0.268 40 T C 2.044 176.685 174.700 -0.098 0.000 1.044 40 T CA 1.044 63.116 62.100 -0.047 0.000 1.139 40 T CB -0.413 68.438 68.868 -0.029 0.000 0.867 40 T HN 0.158 nan 8.240 nan 0.000 0.454 41 V N 2.035 121.855 119.914 -0.157 0.000 2.287 41 V HA -0.198 3.921 4.120 -0.001 0.000 0.248 41 V C 3.016 178.839 176.094 -0.451 0.000 1.053 41 V CA 2.297 64.433 62.300 -0.274 0.000 1.027 41 V CB -0.848 30.788 31.823 -0.311 0.000 0.646 41 V HN 0.551 nan 8.190 nan 0.000 0.447 42 R N -0.015 120.245 120.500 -0.401 0.000 2.075 42 R HA -0.175 4.165 4.340 -0.001 0.000 0.230 42 R C 2.371 178.725 176.300 0.089 0.000 1.140 42 R CA 2.399 58.358 56.100 -0.235 0.000 0.928 42 R CB -0.749 29.546 30.300 -0.009 0.000 0.834 42 R HN 0.559 nan 8.270 nan 0.000 0.429 43 T N 2.135 116.726 114.554 0.061 0.000 2.674 43 T HA -0.114 4.236 4.350 -0.001 0.000 0.265 43 T C 1.967 176.735 174.700 0.113 0.000 1.039 43 T CA 1.529 63.723 62.100 0.155 0.000 1.150 43 T CB -0.298 68.655 68.868 0.142 0.000 0.864 43 T HN 0.191 nan 8.240 nan 0.000 0.427 44 L N 1.001 122.220 121.223 -0.007 0.000 2.127 44 L HA -0.119 4.221 4.340 -0.001 0.000 0.211 44 L C 2.858 179.649 176.870 -0.133 0.000 1.089 44 L CA 0.900 55.679 54.840 -0.100 0.000 0.757 44 L CB -0.650 41.353 42.059 -0.093 0.000 0.899 44 L HN 0.257 nan 8.230 nan 0.000 0.434 45 S N -1.320 114.335 115.700 -0.074 0.000 2.382 45 S HA -0.165 4.304 4.470 -0.001 0.000 0.228 45 S C 1.830 176.214 174.600 -0.360 0.000 1.027 45 S CA 1.119 59.248 58.200 -0.119 0.000 0.991 45 S CB -0.241 63.066 63.200 0.178 0.000 0.823 45 S HN 0.344 nan 8.310 nan 0.000 0.469 46 Y N 1.435 121.628 120.300 -0.178 0.000 2.220 46 Y HA 0.043 4.593 4.550 -0.001 0.000 0.291 46 Y C 2.554 178.207 175.900 -0.412 0.000 1.129 46 Y CA 0.978 58.961 58.100 -0.195 0.000 1.161 46 Y CB -0.289 38.252 38.460 0.135 0.000 0.997 46 Y HN 0.096 nan 8.280 nan 0.000 0.522 47 R N 0.485 120.727 120.500 -0.429 0.000 2.082 47 R HA -0.192 4.147 4.340 -0.001 0.000 0.234 47 R C 1.798 177.752 176.300 -0.576 0.000 1.136 47 R CA 1.975 57.561 56.100 -0.857 0.000 0.935 47 R CB -0.271 29.429 30.300 -1.000 0.000 0.842 47 R HN 0.288 nan 8.270 nan 0.000 0.430 48 N N 0.525 118.974 118.700 -0.418 0.000 2.166 48 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 48 N C 1.560 176.885 175.510 -0.308 0.000 1.019 48 N CA 1.486 54.342 53.050 -0.323 0.000 0.856 48 N CB -0.429 37.921 38.487 -0.229 0.000 0.993 48 N HN 0.344 nan 8.380 nan 0.000 0.426 49 A N 1.165 123.744 122.820 -0.402 0.000 1.902 49 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 49 A C 2.315 179.833 177.584 -0.110 0.000 1.181 49 A CA 0.876 52.743 52.037 -0.283 0.000 0.623 49 A CB -0.626 17.965 19.000 -0.682 0.000 0.818 49 A HN 0.206 nan 8.150 nan 0.000 0.443 50 I N -0.326 120.047 120.570 -0.329 0.000 2.179 50 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 50 I C 2.297 178.182 176.117 -0.386 0.000 1.088 50 I CA 1.421 62.461 61.300 -0.434 0.000 1.357 50 I CB -0.363 37.236 38.000 -0.669 0.000 1.051 50 I HN 0.298 nan 8.210 nan 0.000 0.409 51 I N 0.354 120.634 120.570 -0.483 0.000 2.361 51 I HA -0.323 3.846 4.170 -0.001 0.000 0.251 51 I C 2.683 178.701 176.117 -0.165 0.000 1.133 51 I CA 1.262 62.308 61.300 -0.422 0.000 1.413 51 I CB -0.403 37.322 38.000 -0.458 0.000 1.073 51 I HN 0.387 nan 8.210 nan 0.000 0.424 52 Q N 1.162 120.900 119.800 -0.104 0.000 2.135 52 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 52 Q C 1.340 177.381 176.000 0.069 0.000 0.981 52 Q CA 1.514 57.311 55.803 -0.010 0.000 0.856 52 Q CB 0.065 28.809 28.738 0.010 0.000 0.902 52 Q HN 0.513 nan 8.270 nan 0.000 0.425 53 N N 0.582 119.369 118.700 0.146 0.000 2.268 53 N HA -0.017 4.723 4.740 -0.001 0.000 0.204 53 N C 0.861 176.562 175.510 0.317 0.000 1.124 53 N CA 0.344 53.560 53.050 0.278 0.000 0.838 53 N CB 0.285 39.087 38.487 0.525 0.000 0.994 53 N HN 0.401 nan 8.380 nan 0.000 0.489 54 K N 0.530 121.024 120.400 0.157 0.000 2.160 54 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 54 K C 0.636 177.355 176.600 0.199 0.000 1.047 54 K CA 1.307 57.687 56.287 0.154 0.000 0.930 54 K CB 0.018 32.551 32.500 0.056 0.000 0.720 54 K HN -0.076 nan 8.250 nan 0.000 0.450 55 D N 1.448 121.938 120.400 0.151 0.000 2.144 55 D HA -0.095 4.544 4.640 -0.001 0.000 0.199 55 D C 2.023 178.403 176.300 0.132 0.000 0.984 55 D CA 1.122 55.195 54.000 0.122 0.000 0.834 55 D CB -0.104 40.747 40.800 0.085 0.000 0.955 55 D HN 0.290 nan 8.370 nan 0.000 0.465 56 L N -0.679 120.635 121.223 0.151 0.000 2.395 56 L HA -0.006 4.334 4.340 -0.001 0.000 0.218 56 L C 2.016 178.919 176.870 0.056 0.000 1.130 56 L CA 0.216 55.111 54.840 0.090 0.000 0.826 56 L CB -0.200 41.902 42.059 0.072 0.000 0.941 56 L HN -0.093 nan 8.230 nan 0.000 0.451 57 F N 0.194 120.189 119.950 0.074 0.000 2.179 57 F HA -0.081 4.445 4.527 -0.001 0.000 0.292 57 F C 2.356 178.182 175.800 0.042 0.000 1.089 57 F CA 0.736 58.770 58.000 0.057 0.000 1.295 57 F CB -0.225 38.798 39.000 0.039 0.000 1.041 57 F HN -0.153 nan 8.300 nan 0.000 0.487 58 K N 0.504 121.056 120.400 0.254 0.000 2.413 58 K HA -0.302 4.018 4.320 -0.001 0.000 0.205 58 K C 0.434 177.101 176.600 0.111 0.000 0.830 58 K CA 2.561 58.940 56.287 0.153 0.000 0.991 58 K CB -0.748 31.819 32.500 0.112 0.000 1.171 58 K HN 0.209 nan 8.250 nan 0.000 0.553 59 D N -0.376 120.073 120.400 0.081 0.000 2.696 59 D HA 0.074 4.714 4.640 -0.001 0.000 0.269 59 D C -0.390 175.924 176.300 0.023 0.000 1.319 59 D CA -0.141 53.890 54.000 0.052 0.000 0.826 59 D CB 0.513 41.338 40.800 0.043 0.000 1.086 59 D HN 0.080 nan 8.370 nan 0.000 0.481 60 K N 0.430 120.849 120.400 0.031 0.000 2.210 60 K HA 0.488 4.807 4.320 -0.001 0.000 0.236 60 K C 0.244 176.819 176.600 -0.041 0.000 1.016 60 K CA -0.822 55.455 56.287 -0.016 0.000 0.913 60 K CB 1.830 34.314 32.500 -0.025 0.000 1.141 60 K HN -0.081 nan 8.250 nan 0.000 0.462 61 I N 1.983 122.495 120.570 -0.097 0.000 2.339 61 I HA 0.229 4.398 4.170 -0.001 0.000 0.290 61 I C -0.255 175.839 176.117 -0.037 0.000 0.994 61 I CA -0.860 60.357 61.300 -0.139 0.000 1.191 61 I CB 1.173 38.988 38.000 -0.308 0.000 1.343 61 I HN 0.082 nan 8.210 nan 0.000 0.458 62 V N 7.058 126.989 119.914 0.028 0.000 2.417 62 V HA 0.361 4.480 4.120 -0.001 0.000 0.291 62 V C -0.191 175.959 176.094 0.093 0.000 1.024 62 V CA -0.803 61.550 62.300 0.089 0.000 0.861 62 V CB 2.240 34.173 31.823 0.184 0.000 0.985 62 V HN 0.450 nan 8.190 nan 0.000 0.436 63 L N 4.255 125.538 121.223 0.101 0.000 2.265 63 L HA 0.571 4.910 4.340 -0.001 0.000 0.289 63 L C -0.251 176.700 176.870 0.135 0.000 1.033 63 L CA 0.156 55.053 54.840 0.096 0.000 0.814 63 L CB 1.179 43.282 42.059 0.074 0.000 1.203 63 L HN 0.648 nan 8.230 nan 0.000 0.423 64 D N 4.552 125.022 120.400 0.117 0.000 2.456 64 D HA 0.156 4.795 4.640 -0.001 0.000 0.219 64 D C -0.794 175.580 176.300 0.123 0.000 1.126 64 D CA -0.198 53.880 54.000 0.129 0.000 0.890 64 D CB 0.886 41.737 40.800 0.086 0.000 1.025 64 D HN 0.283 nan 8.370 nan 0.000 0.511 65 V N 3.480 123.492 119.914 0.163 0.000 2.439 65 V HA 0.404 4.524 4.120 -0.001 0.000 0.271 65 V C 1.370 177.564 176.094 0.167 0.000 1.040 65 V CA 0.278 62.676 62.300 0.164 0.000 1.002 65 V CB 0.722 32.658 31.823 0.188 0.000 1.000 65 V HN 0.840 nan 8.190 nan 0.000 0.477 66 G N 4.060 112.937 108.800 0.128 0.000 2.326 66 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.286 66 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.286 66 G C 0.797 175.746 174.900 0.081 0.000 1.096 66 G CA 0.190 45.358 45.100 0.114 0.000 1.003 66 G HN 1.315 nan 8.290 nan 0.000 0.503 67 C N -1.204 118.126 119.300 0.050 0.000 2.419 67 C HA 0.394 4.854 4.460 -0.001 0.000 0.281 67 C C 2.897 177.865 174.990 -0.037 0.000 1.336 67 C CA 0.987 60.008 59.018 0.005 0.000 1.770 67 C CB -1.266 26.468 27.740 -0.008 0.000 1.929 67 C HN 2.515 nan 8.230 nan 0.000 0.509 68 G N 1.524 110.308 108.800 -0.026 0.000 2.620 68 G HA2 -0.449 3.511 3.960 -0.001 0.000 0.315 68 G HA3 -0.449 3.511 3.960 -0.001 0.000 0.315 68 G C 1.129 175.911 174.900 -0.196 0.000 1.179 68 G CA 2.458 47.506 45.100 -0.087 0.000 0.971 68 G HN 1.339 nan 8.290 nan 0.000 0.544 69 T N -0.539 113.851 114.554 -0.273 0.000 3.113 69 T HA 0.386 4.735 4.350 -0.001 0.000 0.263 69 T C 2.548 177.139 174.700 -0.181 0.000 1.143 69 T CA 1.772 63.719 62.100 -0.254 0.000 1.090 69 T CB -0.053 68.662 68.868 -0.255 0.000 0.922 69 T HN 2.761 nan 8.240 nan 0.000 0.521 70 G N 0.832 109.534 108.800 -0.163 0.000 2.175 70 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.244 70 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.244 70 G C 0.589 175.339 174.900 -0.250 0.000 0.982 70 G CA 0.240 45.240 45.100 -0.167 0.000 0.641 70 G HN 0.557 nan 8.290 nan 0.000 0.527 71 I N 1.000 121.395 120.570 -0.292 0.000 2.208 71 I HA -0.095 4.074 4.170 -0.001 0.000 0.245 71 I C 2.600 178.352 176.117 -0.608 0.000 1.097 71 I CA 2.291 63.301 61.300 -0.483 0.000 1.363 71 I CB -0.154 37.609 38.000 -0.394 0.000 1.051 71 I HN 0.387 nan 8.210 nan 0.000 0.413 72 L N -0.880 120.168 121.223 -0.292 0.000 2.109 72 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 72 L C 2.522 179.339 176.870 -0.090 0.000 1.086 72 L CA 1.136 55.933 54.840 -0.071 0.000 0.760 72 L CB -1.010 41.058 42.059 0.015 0.000 0.910 72 L HN 0.136 nan 8.230 nan 0.000 0.437 73 S N 0.170 115.785 115.700 -0.142 0.000 2.359 73 S HA -0.195 4.274 4.470 -0.001 0.000 0.224 73 S C 2.051 176.466 174.600 -0.309 0.000 1.035 73 S CA 1.626 59.733 58.200 -0.154 0.000 1.018 73 S CB -0.259 62.856 63.200 -0.142 0.000 0.876 73 S HN 0.326 nan 8.310 nan 0.000 0.448 74 M N -0.068 119.259 119.600 -0.454 0.000 2.117 74 M HA -0.099 4.380 4.480 -0.001 0.000 0.262 74 M C 1.745 177.706 176.300 -0.565 0.000 1.065 74 M CA 1.430 56.284 55.300 -0.744 0.000 1.114 74 M CB -0.560 31.634 32.600 -0.676 0.000 1.361 74 M HN 0.239 nan 8.290 nan 0.000 0.408 75 F N 0.586 120.366 119.950 -0.284 0.000 2.171 75 F HA -0.138 4.389 4.527 -0.001 0.000 0.300 75 F C 2.679 178.356 175.800 -0.206 0.000 1.090 75 F CA 1.181 59.082 58.000 -0.165 0.000 1.293 75 F CB -1.354 37.575 39.000 -0.118 0.000 1.013 75 F HN 0.111 nan 8.300 nan 0.000 0.486 76 A N -0.053 122.696 122.820 -0.117 0.000 1.855 76 A HA -0.014 4.305 4.320 -0.001 0.000 0.215 76 A C 2.491 179.970 177.584 -0.174 0.000 1.191 76 A CA 1.853 53.739 52.037 -0.251 0.000 0.613 76 A CB -1.336 17.626 19.000 -0.063 0.000 0.829 76 A HN 0.279 nan 8.150 nan 0.000 0.442 77 A N -0.093 122.590 122.820 -0.228 0.000 1.883 77 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 77 A C 2.147 179.695 177.584 -0.059 0.000 1.186 77 A CA 2.187 54.120 52.037 -0.174 0.000 0.624 77 A CB -0.579 18.201 19.000 -0.366 0.000 0.822 77 A HN 0.561 nan 8.150 nan 0.000 0.444 78 K N -1.038 119.238 120.400 -0.207 0.000 2.160 78 K HA -0.217 4.102 4.320 -0.001 0.000 0.206 78 K C 0.599 176.991 176.600 -0.347 0.000 1.047 78 K CA 1.841 58.044 56.287 -0.140 0.000 0.930 78 K CB -0.220 32.116 32.500 -0.273 0.000 0.720 78 K HN 0.726 nan 8.250 nan 0.000 0.450 79 H N -1.263 117.757 119.070 -0.084 0.000 2.503 79 H HA 0.284 4.840 4.556 -0.001 0.000 0.296 79 H C -0.501 174.796 175.328 -0.053 0.000 1.097 79 H CA 0.229 56.217 56.048 -0.100 0.000 1.055 79 H CB 1.087 30.717 29.762 -0.220 0.000 1.580 79 H HN 0.395 nan 8.280 nan 0.000 0.546 80 G N 0.701 109.533 108.800 0.053 0.000 3.081 80 G HA2 0.156 4.115 3.960 -0.001 0.000 0.603 80 G HA3 0.156 4.115 3.960 -0.001 0.000 0.603 80 G C -0.602 174.373 174.900 0.125 0.000 1.106 80 G CA -0.323 44.829 45.100 0.087 0.000 1.001 80 G HN 0.616 nan 8.290 nan 0.000 0.445 81 A N 2.561 125.440 122.820 0.099 0.000 2.455 81 A HA 0.859 5.178 4.320 -0.001 0.000 0.300 81 A C 0.838 178.463 177.584 0.068 0.000 1.040 81 A CA 0.329 52.440 52.037 0.123 0.000 0.697 81 A CB 1.536 20.609 19.000 0.122 0.000 1.265 81 A HN 0.920 nan 8.150 nan 0.000 0.407 82 K N 0.301 120.733 120.400 0.053 0.000 2.148 82 K HA -0.030 4.289 4.320 -0.001 0.000 0.204 82 K C 0.123 176.785 176.600 0.103 0.000 1.050 82 K CA 1.324 57.647 56.287 0.059 0.000 0.942 82 K CB -0.037 32.472 32.500 0.015 0.000 0.724 82 K HN 0.780 nan 8.250 nan 0.000 0.446 83 H N -1.342 117.697 119.070 -0.053 0.000 3.094 83 H HA 0.240 4.796 4.556 -0.001 0.000 0.346 83 H C -1.826 173.500 175.328 -0.004 0.000 1.238 83 H CA -0.707 55.330 56.048 -0.019 0.000 1.209 83 H CB 1.965 31.700 29.762 -0.045 0.000 1.911 83 H HN -0.191 nan 8.280 nan 0.000 0.540 84 V N 5.107 124.987 119.914 -0.058 0.000 2.588 84 V HA 0.385 4.505 4.120 -0.001 0.000 0.304 84 V C 0.161 176.325 176.094 0.117 0.000 1.042 84 V CA -0.630 61.692 62.300 0.037 0.000 0.877 84 V CB 1.942 33.747 31.823 -0.029 0.000 0.996 84 V HN 0.468 nan 8.190 nan 0.000 0.425 85 I N 3.888 124.532 120.570 0.123 0.000 2.359 85 I HA 0.470 4.640 4.170 -0.001 0.000 0.284 85 I C 0.868 177.029 176.117 0.073 0.000 1.018 85 I CA -0.216 61.155 61.300 0.119 0.000 1.173 85 I CB 1.447 39.516 38.000 0.116 0.000 1.326 85 I HN 0.742 nan 8.210 nan 0.000 0.462 86 G N 6.251 115.084 108.800 0.056 0.000 2.338 86 G HA2 0.501 4.460 3.960 -0.001 0.000 0.295 86 G HA3 0.501 4.460 3.960 -0.001 0.000 0.295 86 G C -0.441 174.483 174.900 0.040 0.000 1.132 86 G CA -0.178 44.944 45.100 0.037 0.000 0.922 86 G HN 0.340 nan 8.290 nan 0.000 0.427 87 V N 3.432 123.376 119.914 0.049 0.000 2.513 87 V HA 0.620 4.739 4.120 -0.001 0.000 0.299 87 V C -0.498 175.627 176.094 0.052 0.000 1.035 87 V CA -0.708 61.622 62.300 0.050 0.000 0.889 87 V CB 1.959 33.819 31.823 0.060 0.000 0.988 87 V HN 0.797 nan 8.190 nan 0.000 0.440 88 D N 3.338 123.763 120.400 0.042 0.000 2.706 88 D HA 0.276 4.915 4.640 -0.001 0.000 0.225 88 D C 0.163 176.485 176.300 0.037 0.000 1.241 88 D CA -0.447 53.580 54.000 0.045 0.000 0.784 88 D CB 2.271 43.092 40.800 0.036 0.000 1.521 88 D HN 0.579 nan 8.370 nan 0.000 0.461 89 M N 0.712 120.336 119.600 0.040 0.000 2.494 89 M HA 0.235 4.714 4.480 -0.001 0.000 0.232 89 M C 0.266 176.584 176.300 0.030 0.000 1.137 89 M CA -0.089 55.228 55.300 0.029 0.000 1.012 89 M CB 0.382 32.998 32.600 0.026 0.000 1.567 89 M HN 0.068 nan 8.290 nan 0.000 0.486 90 S N 0.904 116.627 115.700 0.038 0.000 2.617 90 S HA 0.316 4.786 4.470 -0.001 0.000 0.283 90 S C 1.230 175.848 174.600 0.029 0.000 1.189 90 S CA -0.025 58.200 58.200 0.042 0.000 1.036 90 S CB 1.406 64.647 63.200 0.068 0.000 1.014 90 S HN 0.551 nan 8.310 nan 0.000 0.522 91 S N 3.998 119.715 115.700 0.028 0.000 2.428 91 S HA -0.209 4.261 4.470 -0.001 0.000 0.240 91 S C 1.666 176.270 174.600 0.007 0.000 1.036 91 S CA 1.504 59.715 58.200 0.018 0.000 1.009 91 S CB -0.842 62.370 63.200 0.021 0.000 0.803 91 S HN 0.747 nan 8.310 nan 0.000 0.486 92 I N 1.695 122.269 120.570 0.008 0.000 2.479 92 I HA -0.153 4.016 4.170 -0.001 0.000 0.258 92 I C 1.885 177.970 176.117 -0.053 0.000 1.165 92 I CA 0.755 62.034 61.300 -0.035 0.000 1.422 92 I CB -0.397 37.567 38.000 -0.060 0.000 1.087 92 I HN 0.299 nan 8.210 nan 0.000 0.441 93 I N 0.461 121.015 120.570 -0.027 0.000 2.264 93 I HA -0.252 3.918 4.170 -0.001 0.000 0.248 93 I C 2.265 178.369 176.117 -0.022 0.000 1.111 93 I CA 1.324 62.610 61.300 -0.023 0.000 1.382 93 I CB -1.254 36.743 38.000 -0.005 0.000 1.060 93 I HN 0.314 nan 8.210 nan 0.000 0.418 94 E N -0.068 120.123 120.200 -0.016 0.000 2.204 94 E HA -0.251 4.099 4.350 -0.001 0.000 0.195 94 E C 1.999 178.587 176.600 -0.020 0.000 0.990 94 E CA 1.093 57.485 56.400 -0.012 0.000 0.821 94 E CB -0.450 29.246 29.700 -0.006 0.000 0.750 94 E HN 0.437 nan 8.360 nan 0.000 0.477 95 M N 0.946 120.526 119.600 -0.034 0.000 2.160 95 M HA 0.101 4.580 4.480 -0.001 0.000 0.264 95 M C 2.144 178.413 176.300 -0.051 0.000 1.073 95 M CA 1.729 57.002 55.300 -0.044 0.000 1.142 95 M CB -0.538 32.025 32.600 -0.062 0.000 1.358 95 M HN -0.015 nan 8.290 nan 0.000 0.422 96 A N 0.568 123.349 122.820 -0.066 0.000 1.927 96 A HA -0.258 4.061 4.320 -0.001 0.000 0.220 96 A C 2.208 179.771 177.584 -0.035 0.000 1.185 96 A CA 2.336 54.334 52.037 -0.065 0.000 0.639 96 A CB -0.860 18.099 19.000 -0.068 0.000 0.820 96 A HN 0.659 nan 8.150 nan 0.000 0.451 97 K N -0.916 119.473 120.400 -0.019 0.000 2.026 97 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 97 K C 2.179 178.779 176.600 -0.001 0.000 1.048 97 K CA 1.574 57.860 56.287 -0.001 0.000 0.929 97 K CB -0.173 32.329 32.500 0.004 0.000 0.713 97 K HN 0.707 nan 8.250 nan 0.000 0.439 98 E N 1.108 121.303 120.200 -0.009 0.000 2.058 98 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 98 E C 1.979 178.575 176.600 -0.007 0.000 0.997 98 E CA 1.004 57.399 56.400 -0.008 0.000 0.801 98 E CB 0.000 29.692 29.700 -0.013 0.000 0.746 98 E HN 0.198 nan 8.360 nan 0.000 0.450 99 L N 0.060 121.273 121.223 -0.016 0.000 2.083 99 L HA -0.165 4.174 4.340 -0.001 0.000 0.209 99 L C 2.505 179.388 176.870 0.022 0.000 1.083 99 L CA 0.563 55.395 54.840 -0.014 0.000 0.752 99 L CB -0.328 41.704 42.059 -0.044 0.000 0.899 99 L HN 0.111 nan 8.230 nan 0.000 0.433 100 V N -0.016 119.914 119.914 0.028 0.000 2.407 100 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 100 V C 2.547 178.700 176.094 0.099 0.000 1.055 100 V CA 1.925 64.278 62.300 0.089 0.000 1.049 100 V CB -0.294 31.560 31.823 0.052 0.000 0.662 100 V HN 0.463 nan 8.190 nan 0.000 0.455 101 E N 0.408 120.633 120.200 0.042 0.000 2.007 101 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 101 E C 2.003 178.599 176.600 -0.007 0.000 0.999 101 E CA 1.674 58.083 56.400 0.015 0.000 0.811 101 E CB -0.695 29.008 29.700 0.004 0.000 0.762 101 E HN 0.319 nan 8.360 nan 0.000 0.450 102 L N 1.427 122.648 121.223 -0.004 0.000 1.997 102 L HA -0.223 4.116 4.340 -0.001 0.000 0.216 102 L C 1.678 178.527 176.870 -0.034 0.000 1.074 102 L CA 2.137 56.966 54.840 -0.018 0.000 0.763 102 L CB -0.731 41.323 42.059 -0.010 0.000 0.890 102 L HN 0.249 nan 8.230 nan 0.000 0.434 103 N N -0.331 118.370 118.700 0.002 0.000 2.521 103 N HA 0.016 4.755 4.740 -0.001 0.000 0.188 103 N C 1.076 176.412 175.510 -0.290 0.000 1.146 103 N CA 0.962 54.001 53.050 -0.019 0.000 0.893 103 N CB 0.171 38.760 38.487 0.170 0.000 0.975 103 N HN 0.578 nan 8.380 nan 0.000 0.451 104 G N 0.376 108.984 108.800 -0.320 0.000 2.141 104 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.195 104 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.195 104 G C 0.130 174.604 174.900 -0.710 0.000 1.012 104 G CA -0.417 44.374 45.100 -0.514 0.000 0.696 104 G HN 0.314 nan 8.290 nan 0.000 0.508 105 F N 1.048 120.967 119.950 -0.051 0.000 2.706 105 F HA 0.188 4.714 4.527 -0.001 0.000 0.313 105 F C 2.336 178.105 175.800 -0.051 0.000 1.096 105 F CA 0.720 58.684 58.000 -0.061 0.000 1.219 105 F CB 0.274 39.226 39.000 -0.080 0.000 1.051 105 F HN 0.255 nan 8.300 nan 0.000 0.568 106 S N 0.552 116.313 115.700 0.101 0.000 2.381 106 S HA -0.325 4.145 4.470 -0.001 0.000 0.230 106 S C 1.842 176.494 174.600 0.086 0.000 1.052 106 S CA 1.990 60.235 58.200 0.075 0.000 1.068 106 S CB -0.825 62.398 63.200 0.039 0.000 0.918 106 S HN 0.567 nan 8.310 nan 0.000 0.448 107 D N 1.498 121.943 120.400 0.074 0.000 2.219 107 D HA -0.112 4.527 4.640 -0.001 0.000 0.205 107 D C 1.605 177.976 176.300 0.120 0.000 0.970 107 D CA 1.149 55.215 54.000 0.108 0.000 0.851 107 D CB -0.335 40.511 40.800 0.076 0.000 0.943 107 D HN 0.551 nan 8.370 nan 0.000 0.488 108 K N -0.553 119.846 120.400 -0.001 0.000 2.348 108 K HA 0.295 4.615 4.320 -0.001 0.000 0.194 108 K C 0.458 176.731 176.600 -0.545 0.000 1.052 108 K CA 0.037 56.148 56.287 -0.294 0.000 1.004 108 K CB 1.250 33.719 32.500 -0.052 0.000 0.873 108 K HN 0.151 nan 8.250 nan 0.000 0.523 109 I N 1.731 122.208 120.570 -0.156 0.000 2.362 109 I HA 0.153 4.322 4.170 -0.001 0.000 0.289 109 I C -0.623 175.535 176.117 0.069 0.000 0.994 109 I CA -0.513 60.737 61.300 -0.082 0.000 1.158 109 I CB 2.012 39.981 38.000 -0.051 0.000 1.315 109 I HN -0.157 nan 8.210 nan 0.000 0.451 110 T N 7.495 122.144 114.554 0.158 0.000 2.758 110 T HA 0.551 4.901 4.350 -0.001 0.000 0.285 110 T C -0.186 174.575 174.700 0.103 0.000 0.981 110 T CA -0.389 61.818 62.100 0.178 0.000 0.965 110 T CB 0.787 69.810 68.868 0.258 0.000 0.927 110 T HN 0.273 nan 8.240 nan 0.000 0.448 111 L N 4.466 125.729 121.223 0.067 0.000 2.296 111 L HA 0.556 4.895 4.340 -0.001 0.000 0.286 111 L C -0.499 176.393 176.870 0.036 0.000 1.023 111 L CA -0.728 54.137 54.840 0.041 0.000 0.812 111 L CB 1.063 43.134 42.059 0.019 0.000 1.223 111 L HN 0.399 nan 8.230 nan 0.000 0.421 112 L N 3.638 124.882 121.223 0.035 0.000 2.298 112 L HA 0.527 4.866 4.340 -0.001 0.000 0.284 112 L C -0.100 176.783 176.870 0.021 0.000 1.013 112 L CA -0.764 54.093 54.840 0.028 0.000 0.824 112 L CB 1.639 43.718 42.059 0.034 0.000 1.221 112 L HN 0.496 nan 8.230 nan 0.000 0.418 113 R N 2.753 123.261 120.500 0.014 0.000 2.347 113 R HA 0.672 5.012 4.340 -0.001 0.000 0.304 113 R C 0.151 176.455 176.300 0.006 0.000 1.072 113 R CA 0.861 56.967 56.100 0.010 0.000 0.980 113 R CB 0.549 30.853 30.300 0.006 0.000 0.986 113 R HN 0.850 nan 8.270 nan 0.000 0.448 114 G N 2.445 111.251 108.800 0.010 0.000 2.373 114 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.634 114 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.634 114 G C -1.659 173.248 174.900 0.010 0.000 1.267 114 G CA -0.537 44.566 45.100 0.004 0.000 1.008 114 G HN 0.671 nan 8.290 nan 0.000 0.497 115 K N 0.017 120.416 120.400 -0.003 0.000 2.205 115 K HA 0.600 4.919 4.320 -0.001 0.000 0.279 115 K C 1.492 178.103 176.600 0.019 0.000 1.027 115 K CA -0.366 55.923 56.287 0.002 0.000 0.932 115 K CB 1.124 33.608 32.500 -0.026 0.000 1.032 115 K HN 0.803 nan 8.250 nan 0.000 0.466 116 L N 4.108 125.377 121.223 0.076 0.000 2.030 116 L HA -0.316 4.024 4.340 -0.001 0.000 0.222 116 L C 1.766 178.814 176.870 0.297 0.000 1.082 116 L CA 2.583 57.537 54.840 0.190 0.000 0.785 116 L CB -0.674 41.552 42.059 0.278 0.000 0.895 116 L HN 0.950 nan 8.230 nan 0.000 0.439 117 E N -1.764 118.518 120.200 0.136 0.000 2.160 117 E HA -0.241 4.109 4.350 -0.001 0.000 0.195 117 E C 1.386 178.013 176.600 0.044 0.000 0.991 117 E CA 1.683 58.148 56.400 0.107 0.000 0.810 117 E CB -0.513 28.985 29.700 -0.336 0.000 0.742 117 E HN 0.666 nan 8.360 nan 0.000 0.466 118 D N 1.191 121.534 120.400 -0.096 0.000 2.255 118 D HA -0.002 4.637 4.640 -0.001 0.000 0.224 118 D C 0.487 176.529 176.300 -0.431 0.000 0.997 118 D CA 0.524 54.393 54.000 -0.219 0.000 0.906 118 D CB 0.052 40.779 40.800 -0.122 0.000 1.047 118 D HN -0.006 nan 8.370 nan 0.000 0.458 119 V N 1.760 121.547 119.914 -0.213 0.000 2.585 119 V HA 0.050 4.170 4.120 -0.001 0.000 0.296 119 V C -0.970 175.091 176.094 -0.055 0.000 1.035 119 V CA 0.265 62.475 62.300 -0.150 0.000 1.084 119 V CB 0.358 32.160 31.823 -0.034 0.000 0.953 119 V HN 0.264 nan 8.190 nan 0.000 0.483 120 H N 5.711 124.801 119.070 0.034 0.000 2.529 120 H HA 0.466 5.022 4.556 -0.001 0.000 0.348 120 H C -0.388 174.939 175.328 -0.001 0.000 1.079 120 H CA -1.029 55.039 56.048 0.033 0.000 1.198 120 H CB 1.564 31.370 29.762 0.074 0.000 1.521 120 H HN 0.493 nan 8.280 nan 0.000 0.514 121 L N 5.017 126.313 121.223 0.120 0.000 2.525 121 L HA 0.025 4.365 4.340 -0.001 0.000 0.278 121 L C -0.801 176.077 176.870 0.012 0.000 1.218 121 L CA -0.677 54.169 54.840 0.011 0.000 0.878 121 L CB -0.028 41.945 42.059 -0.144 0.000 1.127 121 L HN 0.569 nan 8.230 nan 0.000 0.492 122 P HA -0.090 nan 4.420 nan 0.000 0.222 122 P C -0.193 176.895 177.300 -0.353 0.000 1.147 122 P CA 1.154 64.162 63.100 -0.153 0.000 0.790 122 P CB 0.160 31.765 31.700 -0.158 0.000 0.780 123 F N -0.415 119.518 119.950 -0.029 0.000 2.495 123 F HA 0.332 4.858 4.527 -0.001 0.000 0.327 123 F C -1.241 174.568 175.800 0.014 0.000 1.103 123 F CA -2.431 55.563 58.000 -0.009 0.000 0.949 123 F CB 1.357 40.356 39.000 -0.002 0.000 1.142 123 F HN -0.262 nan 8.300 nan 0.000 0.457 124 P HA -0.109 nan 4.420 nan 0.000 0.215 124 P C -0.341 177.110 177.300 0.252 0.000 1.157 124 P CA 1.522 64.736 63.100 0.189 0.000 0.863 124 P CB 0.318 32.094 31.700 0.127 0.000 0.787 125 K N -0.436 120.091 120.400 0.213 0.000 2.427 125 K HA 0.440 4.759 4.320 -0.001 0.000 0.252 125 K C -0.943 175.726 176.600 0.116 0.000 0.931 125 K CA -0.958 55.435 56.287 0.176 0.000 0.793 125 K CB 2.800 35.367 32.500 0.112 0.000 1.211 125 K HN -0.247 nan 8.250 nan 0.000 0.426 126 V N 2.858 122.834 119.914 0.103 0.000 2.509 126 V HA 0.123 4.242 4.120 -0.001 0.000 0.284 126 V C 0.936 177.044 176.094 0.024 0.000 1.047 126 V CA -0.194 62.134 62.300 0.047 0.000 0.952 126 V CB 1.288 33.150 31.823 0.064 0.000 0.988 126 V HN 0.680 nan 8.190 nan 0.000 0.469 127 D N 3.237 123.630 120.400 -0.012 0.000 2.240 127 D HA 0.183 4.822 4.640 -0.001 0.000 0.206 127 D C 0.235 176.516 176.300 -0.032 0.000 0.963 127 D CA 1.192 55.177 54.000 -0.027 0.000 0.863 127 D CB 0.935 41.705 40.800 -0.049 0.000 0.973 127 D HN 0.371 nan 8.370 nan 0.000 0.501 128 I N 1.089 121.645 120.570 -0.023 0.000 2.569 128 I HA 0.322 4.492 4.170 -0.001 0.000 0.290 128 I C -0.896 175.284 176.117 0.103 0.000 1.088 128 I CA -0.797 60.508 61.300 0.009 0.000 1.047 128 I CB 3.363 41.275 38.000 -0.148 0.000 1.237 128 I HN -0.210 nan 8.210 nan 0.000 0.421 129 I N 7.646 128.319 120.570 0.172 0.000 2.406 129 I HA 0.556 4.725 4.170 -0.001 0.000 0.290 129 I C -0.889 175.449 176.117 0.368 0.000 0.999 129 I CA -0.660 60.771 61.300 0.218 0.000 1.124 129 I CB 1.129 39.223 38.000 0.156 0.000 1.289 129 I HN 0.537 nan 8.210 nan 0.000 0.441 130 I N 4.242 125.040 120.570 0.381 0.000 2.433 130 I HA 0.712 4.881 4.170 -0.001 0.000 0.292 130 I C -0.830 175.551 176.117 0.441 0.000 1.001 130 I CA -0.321 61.285 61.300 0.509 0.000 1.119 130 I CB 1.887 40.154 38.000 0.443 0.000 1.289 130 I HN 0.542 nan 8.210 nan 0.000 0.438 131 S N 3.947 119.990 115.700 0.572 0.000 2.562 131 S HA 0.219 4.688 4.470 -0.001 0.000 0.274 131 S C -0.903 174.035 174.600 0.564 0.000 1.160 131 S CA -0.554 57.937 58.200 0.485 0.000 0.933 131 S CB 1.840 65.320 63.200 0.468 0.000 1.100 131 S HN 0.784 nan 8.310 nan 0.000 0.468 132 E N 5.239 125.609 120.200 0.283 0.000 1.964 132 E HA 0.117 4.466 4.350 -0.001 0.000 0.264 132 E C 0.734 177.490 176.600 0.260 0.000 1.120 132 E CA -0.505 56.028 56.400 0.220 0.000 1.061 132 E CB -0.099 29.591 29.700 -0.018 0.000 1.190 132 E HN 0.849 nan 8.360 nan 0.000 0.459 133 W N 3.123 124.574 121.300 0.251 0.000 2.863 133 W HA 0.120 4.779 4.660 -0.002 0.000 0.258 133 W C 0.027 176.637 176.519 0.152 0.000 1.298 133 W CA -0.528 56.918 57.345 0.168 0.000 1.451 133 W CB -0.546 28.974 29.460 0.100 0.000 1.107 133 W HN 0.170 nan 8.180 nan 0.000 0.641 134 M N 2.524 121.832 119.600 -0.486 0.000 2.269 134 M HA 0.271 4.750 4.480 -0.001 0.000 0.350 134 M C 0.940 177.216 176.300 -0.040 0.000 1.429 134 M CA 1.022 55.964 55.300 -0.596 0.000 1.063 134 M CB 0.427 32.427 32.600 -1.001 0.000 1.841 134 M HN 0.018 nan 8.290 nan 0.000 0.455 135 G N 1.500 110.243 108.800 -0.096 0.000 2.537 135 G HA2 0.345 4.304 3.960 -0.001 0.000 0.297 135 G HA3 0.345 4.304 3.960 -0.001 0.000 0.297 135 G C -0.006 174.960 174.900 0.110 0.000 1.310 135 G CA -0.518 44.677 45.100 0.158 0.000 1.027 135 G HN 0.751 nan 8.290 nan 0.000 0.505 136 Y N -0.798 119.814 120.300 0.521 0.000 2.128 136 Y HA -0.058 4.491 4.550 -0.001 0.000 0.284 136 Y C 1.708 177.881 175.900 0.454 0.000 1.154 136 Y CA 1.648 60.070 58.100 0.538 0.000 1.149 136 Y CB -0.132 38.611 38.460 0.471 0.000 0.976 136 Y HN 0.334 nan 8.280 nan 0.000 0.505 137 F N 0.552 120.739 119.950 0.395 0.000 2.899 137 F HA 0.297 4.823 4.527 -0.001 0.000 0.308 137 F C 0.889 176.749 175.800 0.100 0.000 1.221 137 F CA -0.700 57.476 58.000 0.293 0.000 1.265 137 F CB -0.204 38.980 39.000 0.307 0.000 1.253 137 F HN 0.061 nan 8.300 nan 0.000 0.534 138 L N 0.031 120.977 121.223 -0.461 0.000 3.449 138 L HA -0.404 3.935 4.340 -0.001 0.000 0.077 138 L C 0.586 177.284 176.870 -0.286 0.000 4.433 138 L CA 2.613 56.889 54.840 -0.941 0.000 0.491 138 L CB -1.183 40.385 42.059 -0.818 0.000 3.547 138 L HN 0.344 nan 8.230 nan 0.000 0.760 139 L N -0.810 120.393 121.223 -0.034 0.000 2.675 139 L HA -0.003 4.337 4.340 -0.001 0.000 0.239 139 L C 1.708 178.766 176.870 0.313 0.000 1.151 139 L CA 0.584 55.522 54.840 0.163 0.000 0.905 139 L CB -0.717 41.470 42.059 0.214 0.000 1.057 139 L HN 0.568 nan 8.230 nan 0.000 0.435 140 Y N 1.511 121.963 120.300 0.255 0.000 2.975 140 Y HA -0.149 4.400 4.550 -0.001 0.000 0.205 140 Y C 1.481 177.536 175.900 0.259 0.000 0.883 140 Y CA 0.500 58.784 58.100 0.308 0.000 0.893 140 Y CB 0.249 38.955 38.460 0.410 0.000 1.068 140 Y HN 0.023 nan 8.280 nan 0.000 0.521 141 E N 1.729 121.719 120.200 -0.350 0.000 1.979 141 E HA 0.091 4.441 4.350 -0.001 0.000 0.285 141 E C -1.165 175.472 176.600 0.063 0.000 1.188 141 E CA -0.268 56.015 56.400 -0.194 0.000 1.214 141 E CB -0.116 29.476 29.700 -0.180 0.000 1.210 141 E HN 0.258 nan 8.360 nan 0.000 0.477 142 S N 3.415 119.178 115.700 0.106 0.000 2.499 142 S HA 0.198 4.668 4.470 -0.001 0.000 0.279 142 S C 0.868 175.599 174.600 0.217 0.000 1.219 142 S CA -0.637 57.691 58.200 0.214 0.000 1.062 142 S CB 0.821 64.168 63.200 0.245 0.000 0.978 142 S HN 0.566 nan 8.310 nan 0.000 0.489 143 M N 5.260 125.040 119.600 0.299 0.000 2.654 143 M HA 0.054 4.534 4.480 -0.001 0.000 0.217 143 M C 1.490 177.864 176.300 0.124 0.000 1.183 143 M CA -0.106 55.325 55.300 0.217 0.000 0.991 143 M CB -0.468 32.276 32.600 0.241 0.000 1.749 143 M HN 0.816 nan 8.290 nan 0.000 0.475 144 M N 2.192 121.819 119.600 0.046 0.000 2.151 144 M HA -0.301 4.178 4.480 -0.001 0.000 0.256 144 M C 1.853 178.002 176.300 -0.251 0.000 1.072 144 M CA 2.523 57.597 55.300 -0.377 0.000 1.090 144 M CB -0.492 31.888 32.600 -0.366 0.000 1.294 144 M HN 0.507 nan 8.290 nan 0.000 0.415 145 D N -2.268 118.062 120.400 -0.116 0.000 2.158 145 D HA -0.202 4.437 4.640 -0.001 0.000 0.197 145 D C 1.512 177.824 176.300 0.019 0.000 0.995 145 D CA 2.274 56.243 54.000 -0.052 0.000 0.846 145 D CB -0.921 39.865 40.800 -0.024 0.000 0.941 145 D HN 0.481 nan 8.370 nan 0.000 0.456 146 T N 0.757 115.334 114.554 0.039 0.000 2.857 146 T HA -0.039 4.311 4.350 -0.001 0.000 0.266 146 T C 2.355 177.140 174.700 0.142 0.000 1.048 146 T CA 0.796 62.965 62.100 0.114 0.000 1.139 146 T CB -0.301 68.630 68.868 0.105 0.000 0.874 146 T HN 0.043 nan 8.240 nan 0.000 0.455 147 V N 1.803 121.731 119.914 0.025 0.000 2.295 147 V HA -0.121 3.998 4.120 -0.001 0.000 0.246 147 V C 2.530 178.602 176.094 -0.036 0.000 1.049 147 V CA 1.502 63.787 62.300 -0.025 0.000 1.024 147 V CB -0.734 30.949 31.823 -0.234 0.000 0.648 147 V HN 0.432 nan 8.190 nan 0.000 0.447 148 L N -1.283 119.882 121.223 -0.097 0.000 2.046 148 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 148 L C 2.503 179.383 176.870 0.016 0.000 1.077 148 L CA 2.022 56.814 54.840 -0.081 0.000 0.747 148 L CB -0.812 41.178 42.059 -0.115 0.000 0.896 148 L HN 0.407 nan 8.230 nan 0.000 0.432 149 Y N 1.020 121.323 120.300 0.005 0.000 2.151 149 Y HA -0.361 4.189 4.550 -0.001 0.000 0.284 149 Y C 2.465 178.462 175.900 0.161 0.000 1.166 149 Y CA 1.480 59.640 58.100 0.101 0.000 1.163 149 Y CB -0.293 38.237 38.460 0.116 0.000 0.974 149 Y HN 0.122 nan 8.280 nan 0.000 0.511 150 A N 0.991 123.890 122.820 0.131 0.000 1.898 150 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 150 A C 2.260 179.873 177.584 0.048 0.000 1.181 150 A CA 1.839 53.965 52.037 0.148 0.000 0.620 150 A CB -0.714 18.410 19.000 0.207 0.000 0.819 150 A HN 0.667 nan 8.150 nan 0.000 0.442 151 R N -0.519 119.974 120.500 -0.012 0.000 2.115 151 R HA -0.065 4.274 4.340 -0.001 0.000 0.230 151 R C 0.923 177.149 176.300 -0.123 0.000 1.111 151 R CA 1.623 57.694 56.100 -0.047 0.000 0.976 151 R CB -0.591 29.671 30.300 -0.064 0.000 0.870 151 R HN 0.259 nan 8.270 nan 0.000 0.445 152 D N 0.075 120.357 120.400 -0.198 0.000 2.269 152 D HA -0.080 4.559 4.640 -0.001 0.000 0.208 152 D C 1.089 177.037 176.300 -0.586 0.000 0.963 152 D CA 1.211 55.007 54.000 -0.341 0.000 0.864 152 D CB 0.040 40.629 40.800 -0.352 0.000 0.936 152 D HN 0.532 nan 8.370 nan 0.000 0.505 153 H N -2.572 116.218 119.070 -0.468 0.000 2.855 153 H HA 0.204 4.759 4.556 -0.001 0.000 0.259 153 H C 0.574 175.464 175.328 -0.730 0.000 0.972 153 H CA 0.320 55.950 56.048 -0.696 0.000 1.213 153 H CB 0.686 29.749 29.762 -1.165 0.000 1.451 153 H HN 0.095 nan 8.280 nan 0.000 0.484 154 Y N -1.101 119.153 120.300 -0.076 0.000 2.437 154 Y HA 0.194 4.743 4.550 -0.001 0.000 0.266 154 Y C -0.243 175.641 175.900 -0.027 0.000 1.077 154 Y CA -0.535 57.546 58.100 -0.032 0.000 1.235 154 Y CB 1.212 39.670 38.460 -0.004 0.000 1.303 154 Y HN -0.025 nan 8.280 nan 0.000 0.536 155 L N 1.571 122.841 121.223 0.078 0.000 2.292 155 L HA 0.351 4.690 4.340 -0.001 0.000 0.284 155 L C 0.568 177.439 176.870 0.002 0.000 1.065 155 L CA -0.829 54.035 54.840 0.041 0.000 0.806 155 L CB 1.193 43.263 42.059 0.018 0.000 1.175 155 L HN 0.074 nan 8.230 nan 0.000 0.431 156 V N 3.411 123.328 119.914 0.005 0.000 1.983 156 V HA 0.094 4.213 4.120 -0.001 0.000 0.237 156 V C 1.072 177.152 176.094 -0.024 0.000 1.601 156 V CA 0.783 63.078 62.300 -0.009 0.000 1.566 156 V CB -1.672 30.150 31.823 -0.002 0.000 1.557 156 V HN 1.109 nan 8.190 nan 0.000 0.500 157 E N 2.837 123.015 120.200 -0.037 0.000 3.989 157 E HA -0.324 4.025 4.350 -0.001 0.000 0.213 157 E C 1.336 177.909 176.600 -0.043 0.000 1.243 157 E CA 2.307 58.681 56.400 -0.044 0.000 2.156 157 E CB -1.555 28.122 29.700 -0.038 0.000 1.852 157 E HN 0.982 nan 8.360 nan 0.000 0.298 158 G N 1.814 110.591 108.800 -0.038 0.000 3.530 158 G HA2 0.502 4.462 3.960 -0.001 0.000 0.269 158 G HA3 0.502 4.462 3.960 -0.001 0.000 0.269 158 G C 0.169 175.042 174.900 -0.044 0.000 1.314 158 G CA 0.416 45.492 45.100 -0.041 0.000 1.441 158 G HN 0.448 nan 8.290 nan 0.000 0.595 159 G N -0.154 108.619 108.800 -0.044 0.000 2.420 159 G HA2 0.498 4.457 3.960 -0.001 0.000 0.284 159 G HA3 0.498 4.457 3.960 -0.001 0.000 0.284 159 G C -0.167 174.697 174.900 -0.059 0.000 1.177 159 G CA -0.736 44.339 45.100 -0.042 0.000 0.841 159 G HN 0.306 nan 8.290 nan 0.000 0.527 160 L N 1.140 122.324 121.223 -0.065 0.000 2.331 160 L HA 0.383 4.722 4.340 -0.001 0.000 0.278 160 L C 0.083 176.904 176.870 -0.082 0.000 1.106 160 L CA -0.237 54.530 54.840 -0.122 0.000 0.824 160 L CB 1.122 43.101 42.059 -0.133 0.000 1.142 160 L HN 0.280 nan 8.230 nan 0.000 0.443 161 I N 3.238 123.705 120.570 -0.171 0.000 2.362 161 I HA 0.292 4.461 4.170 -0.001 0.000 0.289 161 I C -0.893 175.160 176.117 -0.106 0.000 0.994 161 I CA -0.249 61.022 61.300 -0.050 0.000 1.158 161 I CB 1.248 39.209 38.000 -0.065 0.000 1.315 161 I HN 0.359 nan 8.210 nan 0.000 0.451 162 F N 7.972 128.019 119.950 0.162 0.000 2.347 162 F HA 0.414 4.941 4.527 -0.001 0.000 0.366 162 F C -2.047 173.861 175.800 0.179 0.000 1.107 162 F CA -2.051 56.070 58.000 0.202 0.000 1.058 162 F CB 1.316 40.605 39.000 0.482 0.000 1.236 162 F HN 0.236 nan 8.300 nan 0.000 0.456 163 P HA 0.154 nan 4.420 nan 0.000 0.278 163 P C -0.421 176.712 177.300 -0.278 0.000 1.266 163 P CA -0.227 62.408 63.100 -0.775 0.000 0.807 163 P CB 1.735 32.667 31.700 -1.281 0.000 1.094 164 D N -1.111 119.099 120.400 -0.316 0.000 2.454 164 D HA 0.082 4.722 4.640 -0.001 0.000 0.219 164 D C -0.086 176.150 176.300 -0.107 0.000 1.081 164 D CA 0.658 54.555 54.000 -0.172 0.000 0.867 164 D CB 0.353 41.035 40.800 -0.197 0.000 1.054 164 D HN 0.291 nan 8.370 nan 0.000 0.500 165 K N 0.006 120.332 120.400 -0.123 0.000 2.371 165 K HA 0.613 4.932 4.320 -0.001 0.000 0.251 165 K C -0.871 175.700 176.600 -0.048 0.000 0.934 165 K CA -0.764 55.485 56.287 -0.063 0.000 0.798 165 K CB 2.717 35.175 32.500 -0.071 0.000 1.204 165 K HN 0.285 nan 8.250 nan 0.000 0.427 166 C N -0.690 118.622 119.300 0.019 0.000 3.086 166 C HA 0.838 5.297 4.460 -0.001 0.000 0.311 166 C C -0.907 174.073 174.990 -0.016 0.000 1.260 166 C CA -0.942 58.086 59.018 0.017 0.000 1.426 166 C CB 1.080 28.884 27.740 0.107 0.000 1.826 166 C HN 0.841 nan 8.230 nan 0.000 0.474 167 S N 1.319 117.002 115.700 -0.028 0.000 2.575 167 S HA 0.731 5.200 4.470 -0.001 0.000 0.278 167 S C -0.969 173.633 174.600 0.004 0.000 1.139 167 S CA -0.543 57.611 58.200 -0.076 0.000 0.954 167 S CB 0.710 63.925 63.200 0.025 0.000 1.054 167 S HN 0.851 nan 8.310 nan 0.000 0.483 168 I N 3.086 123.545 120.570 -0.185 0.000 2.581 168 I HA 0.478 4.648 4.170 -0.001 0.000 0.288 168 I C -0.243 175.805 176.117 -0.115 0.000 1.047 168 I CA -0.240 60.964 61.300 -0.161 0.000 1.374 168 I CB 0.561 38.362 38.000 -0.332 0.000 1.423 168 I HN 0.686 nan 8.210 nan 0.000 0.549 169 H N 4.506 123.256 119.070 -0.534 0.000 2.996 169 H HA 0.693 5.248 4.556 -0.001 0.000 0.368 169 H C -0.925 173.809 175.328 -0.990 0.000 1.185 169 H CA -0.801 54.783 56.048 -0.773 0.000 1.160 169 H CB 1.765 30.868 29.762 -1.098 0.000 1.820 169 H HN 0.515 nan 8.280 nan 0.000 0.547 170 L N -0.155 120.703 121.223 -0.609 0.000 2.341 170 L HA 1.072 5.411 4.340 -0.001 0.000 0.254 170 L C -1.292 175.502 176.870 -0.127 0.000 1.040 170 L CA -1.087 53.510 54.840 -0.405 0.000 0.837 170 L CB 2.335 44.240 42.059 -0.257 0.000 1.425 170 L HN 0.764 nan 8.230 nan 0.000 0.414 171 A N -0.011 122.890 122.820 0.134 0.000 2.602 171 A HA 0.818 5.137 4.320 -0.001 0.000 0.290 171 A C -0.518 177.154 177.584 0.147 0.000 1.114 171 A CA -0.204 51.979 52.037 0.242 0.000 0.683 171 A CB 1.157 20.442 19.000 0.475 0.000 1.281 171 A HN 1.142 nan 8.150 nan 0.000 0.416 172 G N -0.583 108.296 108.800 0.131 0.000 2.395 172 G HA2 0.570 4.529 3.960 -0.001 0.000 0.283 172 G HA3 0.570 4.529 3.960 -0.001 0.000 0.283 172 G C -0.886 174.034 174.900 0.033 0.000 1.178 172 G CA -0.144 44.993 45.100 0.061 0.000 0.837 172 G HN 1.132 nan 8.290 nan 0.000 0.518 173 L N 0.858 122.053 121.223 -0.047 0.000 2.346 173 L HA 0.607 4.947 4.340 -0.001 0.000 0.274 173 L C -0.478 176.387 176.870 -0.008 0.000 1.007 173 L CA -0.908 53.922 54.840 -0.016 0.000 0.818 173 L CB 2.124 44.170 42.059 -0.021 0.000 1.284 173 L HN 0.391 nan 8.230 nan 0.000 0.424 174 E N 2.918 123.132 120.200 0.023 0.000 2.073 174 E HA 0.204 4.553 4.350 -0.001 0.000 0.269 174 E C -1.196 175.433 176.600 0.048 0.000 0.917 174 E CA 0.119 56.536 56.400 0.028 0.000 0.757 174 E CB 1.237 30.955 29.700 0.030 0.000 1.111 174 E HN 0.736 nan 8.360 nan 0.000 0.410 175 D N 2.089 122.521 120.400 0.053 0.000 2.620 175 D HA 0.025 4.665 4.640 -0.001 0.000 0.260 175 D C 1.332 177.659 176.300 0.044 0.000 1.367 175 D CA 0.620 54.678 54.000 0.098 0.000 0.805 175 D CB 0.485 41.418 40.800 0.222 0.000 1.096 175 D HN 0.365 nan 8.370 nan 0.000 0.488 176 S N -0.113 115.593 115.700 0.010 0.000 2.414 176 S HA -0.424 4.045 4.470 -0.001 0.000 0.238 176 S C 2.007 176.606 174.600 -0.002 0.000 1.055 176 S CA 1.686 59.880 58.200 -0.011 0.000 1.174 176 S CB -0.573 62.629 63.200 0.004 0.000 1.087 176 S HN 0.293 nan 8.310 nan 0.000 0.428 177 Q N 0.421 120.240 119.800 0.033 0.000 2.045 177 Q HA -0.173 4.166 4.340 -0.001 0.000 0.206 177 Q C 2.016 178.062 176.000 0.076 0.000 0.991 177 Q CA 2.372 58.201 55.803 0.044 0.000 0.851 177 Q CB -0.847 27.921 28.738 0.051 0.000 0.911 177 Q HN 0.831 nan 8.270 nan 0.000 0.418 178 Y N 0.083 120.364 120.300 -0.032 0.000 2.200 178 Y HA -0.203 4.346 4.550 -0.001 0.000 0.290 178 Y C 2.253 178.133 175.900 -0.034 0.000 1.137 178 Y CA 1.723 59.811 58.100 -0.019 0.000 1.163 178 Y CB 0.037 38.507 38.460 0.018 0.000 0.988 178 Y HN 0.076 nan 8.280 nan 0.000 0.518 179 K N 0.191 120.473 120.400 -0.197 0.000 2.026 179 K HA -0.213 4.107 4.320 -0.001 0.000 0.208 179 K C 1.401 177.868 176.600 -0.221 0.000 1.048 179 K CA 2.177 58.238 56.287 -0.378 0.000 0.929 179 K CB -0.230 31.957 32.500 -0.523 0.000 0.713 179 K HN 0.291 nan 8.250 nan 0.000 0.439 180 D N 0.520 120.844 120.400 -0.126 0.000 2.218 180 D HA -0.163 4.477 4.640 -0.001 0.000 0.204 180 D C 1.783 178.045 176.300 -0.063 0.000 0.976 180 D CA 0.705 54.663 54.000 -0.070 0.000 0.853 180 D CB 0.073 40.849 40.800 -0.040 0.000 0.939 180 D HN 0.272 nan 8.370 nan 0.000 0.481 181 E N 1.694 121.843 120.200 -0.085 0.000 2.007 181 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 181 E C 1.620 178.146 176.600 -0.125 0.000 0.999 181 E CA 1.368 57.705 56.400 -0.106 0.000 0.811 181 E CB -0.083 29.563 29.700 -0.090 0.000 0.762 181 E HN 0.402 nan 8.360 nan 0.000 0.450 182 K N 0.184 120.491 120.400 -0.156 0.000 2.442 182 K HA -0.016 4.303 4.320 -0.001 0.000 0.198 182 K C 2.370 179.063 176.600 0.156 0.000 1.042 182 K CA 0.706 56.975 56.287 -0.030 0.000 0.958 182 K CB -0.065 32.403 32.500 -0.053 0.000 0.766 182 K HN 0.154 nan 8.250 nan 0.000 0.474 183 L N 1.165 122.433 121.223 0.076 0.000 2.117 183 L HA -0.041 4.299 4.340 -0.001 0.000 0.200 183 L C 2.051 179.005 176.870 0.140 0.000 1.110 183 L CA 0.599 55.532 54.840 0.155 0.000 0.774 183 L CB -0.705 41.385 42.059 0.051 0.000 0.934 183 L HN 0.183 nan 8.230 nan 0.000 0.456 184 N N -0.205 118.524 118.700 0.049 0.000 2.258 184 N HA -0.272 4.468 4.740 -0.001 0.000 0.187 184 N C 1.775 177.279 175.510 -0.011 0.000 1.012 184 N CA 1.463 54.528 53.050 0.025 0.000 0.870 184 N CB -0.343 38.143 38.487 -0.002 0.000 0.977 184 N HN 0.313 nan 8.380 nan 0.000 0.434 185 Y N 0.407 120.563 120.300 -0.240 0.000 2.151 185 Y HA -0.219 4.330 4.550 -0.001 0.000 0.284 185 Y C 1.561 177.212 175.900 -0.414 0.000 1.166 185 Y CA 1.463 59.299 58.100 -0.439 0.000 1.163 185 Y CB -0.868 37.196 38.460 -0.659 0.000 0.974 185 Y HN 0.066 nan 8.280 nan 0.000 0.511 186 W N 0.453 121.587 121.300 -0.277 0.000 2.825 186 W HA -0.041 4.618 4.660 -0.001 0.000 0.243 186 W C 2.357 178.810 176.519 -0.109 0.000 1.293 186 W CA 0.534 57.704 57.345 -0.291 0.000 1.403 186 W CB -0.188 29.207 29.460 -0.107 0.000 1.134 186 W HN 0.088 nan 8.180 nan 0.000 0.666 187 Q N -0.238 119.612 119.800 0.082 0.000 2.167 187 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 187 Q C 0.304 176.322 176.000 0.029 0.000 0.970 187 Q CA 1.234 57.080 55.803 0.072 0.000 0.855 187 Q CB 0.052 28.817 28.738 0.046 0.000 0.911 187 Q HN 0.202 nan 8.270 nan 0.000 0.438 188 D N -0.083 120.268 120.400 -0.080 0.000 2.846 188 D HA 0.087 4.727 4.640 -0.001 0.000 0.279 188 D C -1.182 174.930 176.300 -0.314 0.000 1.222 188 D CA -0.100 53.831 54.000 -0.113 0.000 0.769 188 D CB 0.798 41.547 40.800 -0.085 0.000 1.299 188 D HN -0.188 nan 8.370 nan 0.000 0.537 189 V N 3.748 123.446 119.914 -0.359 0.000 2.356 189 V HA -0.095 4.025 4.120 -0.001 0.000 0.244 189 V C -0.043 175.823 176.094 -0.380 0.000 1.120 189 V CA 0.311 62.233 62.300 -0.629 0.000 1.181 189 V CB -1.408 30.008 31.823 -0.678 0.000 1.244 189 V HN 0.466 nan 8.190 nan 0.000 0.487 190 Y N 3.508 123.655 120.300 -0.256 0.000 3.054 190 Y HA -0.236 4.313 4.550 -0.001 0.000 0.210 190 Y C 1.536 177.243 175.900 -0.323 0.000 1.212 190 Y CA 1.270 59.226 58.100 -0.240 0.000 1.118 190 Y CB -1.588 36.726 38.460 -0.243 0.000 1.292 190 Y HN 0.845 nan 8.280 nan 0.000 0.533 191 G N -2.772 105.926 108.800 -0.170 0.000 2.493 191 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.206 191 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.206 191 G C 0.012 174.939 174.900 0.045 0.000 1.109 191 G CA -0.258 44.763 45.100 -0.133 0.000 0.689 191 G HN 0.219 nan 8.290 nan 0.000 0.516 192 F N 2.426 122.392 119.950 0.027 0.000 2.371 192 F HA 0.579 5.105 4.527 -0.001 0.000 0.329 192 F C 0.489 176.357 175.800 0.114 0.000 1.107 192 F CA -2.008 56.046 58.000 0.091 0.000 1.137 192 F CB 0.739 39.849 39.000 0.183 0.000 1.214 192 F HN -0.015 nan 8.300 nan 0.000 0.536 193 D N 1.379 121.986 120.400 0.344 0.000 2.411 193 D HA 0.022 4.662 4.640 -0.001 0.000 0.225 193 D C -0.307 176.192 176.300 0.333 0.000 1.156 193 D CA 0.049 54.202 54.000 0.256 0.000 0.874 193 D CB 0.260 41.151 40.800 0.151 0.000 1.034 193 D HN 0.420 nan 8.370 nan 0.000 0.502 194 Y N 1.443 121.842 120.300 0.165 0.000 2.493 194 Y HA 0.047 4.596 4.550 -0.001 0.000 0.275 194 Y C 2.174 178.216 175.900 0.236 0.000 1.183 194 Y CA -0.054 58.179 58.100 0.221 0.000 1.258 194 Y CB 0.316 38.938 38.460 0.270 0.000 1.108 194 Y HN 0.312 nan 8.280 nan 0.000 0.521 195 S N 0.916 116.781 115.700 0.274 0.000 2.528 195 S HA -0.105 4.365 4.470 -0.001 0.000 0.244 195 S C -0.877 173.780 174.600 0.095 0.000 0.982 195 S CA 0.797 59.116 58.200 0.197 0.000 0.953 195 S CB -0.767 62.523 63.200 0.149 0.000 0.754 195 S HN 0.433 nan 8.310 nan 0.000 0.529 196 P HA -0.011 nan 4.420 nan 0.000 0.225 196 P C 0.908 178.132 177.300 -0.127 0.000 1.148 196 P CA 0.647 63.712 63.100 -0.058 0.000 0.779 196 P CB -0.166 31.466 31.700 -0.114 0.000 0.780 197 F N 0.833 120.593 119.950 -0.316 0.000 2.095 197 F HA -0.212 4.315 4.527 -0.001 0.000 0.298 197 F C 2.472 178.071 175.800 -0.335 0.000 1.104 197 F CA 1.702 59.409 58.000 -0.488 0.000 1.232 197 F CB -1.499 36.810 39.000 -1.152 0.000 0.987 197 F HN -0.196 nan 8.300 nan 0.000 0.475 198 V N -1.867 118.040 119.914 -0.013 0.000 2.380 198 V HA -0.208 3.911 4.120 -0.001 0.000 0.251 198 V C -0.613 175.471 176.094 -0.016 0.000 1.063 198 V CA 1.532 63.860 62.300 0.047 0.000 1.055 198 V CB -2.417 29.474 31.823 0.115 0.000 0.657 198 V HN 0.158 nan 8.190 nan 0.000 0.455 199 P HA -0.047 nan 4.420 nan 0.000 0.217 199 P C 2.098 179.322 177.300 -0.126 0.000 1.154 199 P CA 1.185 64.233 63.100 -0.087 0.000 0.841 199 P CB -0.121 31.615 31.700 0.060 0.000 0.788 200 L N 0.039 121.236 121.223 -0.044 0.000 1.989 200 L HA -0.148 4.191 4.340 -0.001 0.000 0.211 200 L C 2.252 179.136 176.870 0.023 0.000 1.071 200 L CA 2.012 56.848 54.840 -0.006 0.000 0.749 200 L CB -1.302 40.692 42.059 -0.108 0.000 0.890 200 L HN -0.223 nan 8.230 nan 0.000 0.431 201 V N -0.524 119.410 119.914 0.034 0.000 2.358 201 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 201 V C 2.481 178.642 176.094 0.112 0.000 1.047 201 V CA 1.583 63.952 62.300 0.116 0.000 1.035 201 V CB -0.703 31.234 31.823 0.190 0.000 0.658 201 V HN 0.507 nan 8.190 nan 0.000 0.452 202 L N -0.126 121.101 121.223 0.006 0.000 2.447 202 L HA -0.182 4.157 4.340 -0.001 0.000 0.225 202 L C 1.776 178.604 176.870 -0.069 0.000 1.148 202 L CA 2.072 56.906 54.840 -0.010 0.000 0.808 202 L CB -0.689 41.244 42.059 -0.210 0.000 0.928 202 L HN 0.563 nan 8.230 nan 0.000 0.448 203 H N -3.271 115.934 119.070 0.225 0.000 3.170 203 H HA 0.288 4.843 4.556 -0.001 0.000 0.264 203 H C 0.156 175.658 175.328 0.290 0.000 1.113 203 H CA -0.402 55.786 56.048 0.233 0.000 1.194 203 H CB 0.541 30.294 29.762 -0.014 0.000 1.553 203 H HN 0.078 nan 8.280 nan 0.000 0.538 204 E N 3.434 123.785 120.200 0.252 0.000 2.105 204 E HA 0.137 4.486 4.350 -0.001 0.000 0.285 204 E C -2.487 174.118 176.600 0.007 0.000 1.055 204 E CA -2.233 54.243 56.400 0.127 0.000 0.843 204 E CB 0.799 30.565 29.700 0.110 0.000 1.067 204 E HN 0.177 nan 8.360 nan 0.000 0.398 205 P HA 0.027 nan 4.420 nan 0.000 0.262 205 P C -0.089 176.960 177.300 -0.419 0.000 1.182 205 P CA 0.339 63.202 63.100 -0.395 0.000 0.761 205 P CB 0.374 31.778 31.700 -0.493 0.000 0.795 206 I N 3.323 123.595 120.570 -0.498 0.000 2.354 206 I HA 0.209 4.379 4.170 -0.001 0.000 0.292 206 I C -0.621 175.332 176.117 -0.274 0.000 0.989 206 I CA -1.135 59.974 61.300 -0.319 0.000 1.188 206 I CB 1.350 39.213 38.000 -0.228 0.000 1.342 206 I HN -0.066 nan 8.210 nan 0.000 0.457 207 V N 7.276 127.080 119.914 -0.184 0.000 2.405 207 V HA 0.327 4.446 4.120 -0.001 0.000 0.264 207 V C -0.350 175.740 176.094 -0.007 0.000 1.048 207 V CA 0.245 62.495 62.300 -0.083 0.000 0.966 207 V CB 0.594 32.343 31.823 -0.123 0.000 1.015 207 V HN 0.752 nan 8.190 nan 0.000 0.477 208 D N 2.097 122.510 120.400 0.023 0.000 2.623 208 D HA 0.217 4.856 4.640 -0.001 0.000 0.241 208 D C -0.506 175.825 176.300 0.052 0.000 1.241 208 D CA -0.448 53.575 54.000 0.037 0.000 0.788 208 D CB 2.164 42.965 40.800 0.001 0.000 1.413 208 D HN 0.403 nan 8.370 nan 0.000 0.429 209 T N 1.544 116.131 114.554 0.055 0.000 2.775 209 T HA 0.303 4.652 4.350 -0.001 0.000 0.287 209 T C -0.345 174.350 174.700 -0.007 0.000 0.909 209 T CA -0.294 61.837 62.100 0.051 0.000 1.081 209 T CB -0.423 68.496 68.868 0.085 0.000 0.891 209 T HN 0.168 nan 8.240 nan 0.000 0.544 210 V N 6.940 126.846 119.914 -0.014 0.000 2.415 210 V HA 0.131 4.251 4.120 -0.001 0.000 0.267 210 V C 0.991 177.058 176.094 -0.045 0.000 1.042 210 V CA -0.389 61.896 62.300 -0.025 0.000 1.000 210 V CB 0.185 32.002 31.823 -0.010 0.000 1.015 210 V HN 0.872 nan 8.190 nan 0.000 0.478 211 E N 4.656 124.831 120.200 -0.041 0.000 2.652 211 E HA -0.081 4.269 4.350 -0.001 0.000 0.255 211 E C 1.452 178.028 176.600 -0.041 0.000 0.952 211 E CA 0.065 56.439 56.400 -0.044 0.000 0.947 211 E CB 0.378 30.054 29.700 -0.040 0.000 0.912 211 E HN 0.520 nan 8.360 nan 0.000 0.489 212 R N 3.416 123.887 120.500 -0.049 0.000 2.162 212 R HA -0.307 4.032 4.340 -0.001 0.000 0.245 212 R C 1.378 177.667 176.300 -0.018 0.000 1.129 212 R CA 2.695 58.769 56.100 -0.043 0.000 0.940 212 R CB -0.231 30.046 30.300 -0.038 0.000 0.875 212 R HN 0.596 nan 8.270 nan 0.000 0.437 213 N N 0.272 118.966 118.700 -0.012 0.000 2.430 213 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 213 N C 0.567 176.082 175.510 0.008 0.000 1.032 213 N CA 1.331 54.381 53.050 0.000 0.000 0.893 213 N CB -0.205 38.280 38.487 -0.002 0.000 0.957 213 N HN 0.329 nan 8.380 nan 0.000 0.442 214 N N -0.576 118.127 118.700 0.006 0.000 2.370 214 N HA 0.088 4.827 4.740 -0.001 0.000 0.198 214 N C -0.950 174.576 175.510 0.026 0.000 1.156 214 N CA 0.022 53.081 53.050 0.016 0.000 0.839 214 N CB 0.570 39.066 38.487 0.015 0.000 0.989 214 N HN -0.030 nan 8.380 nan 0.000 0.468 215 V N 1.762 121.693 119.914 0.029 0.000 2.439 215 V HA 0.221 4.341 4.120 -0.001 0.000 0.282 215 V C 0.180 176.311 176.094 0.060 0.000 1.039 215 V CA -0.635 61.695 62.300 0.050 0.000 0.913 215 V CB 1.436 33.288 31.823 0.048 0.000 0.983 215 V HN 0.407 nan 8.190 nan 0.000 0.460 216 N N 1.273 120.017 118.700 0.074 0.000 2.305 216 N HA 0.137 4.876 4.740 -0.001 0.000 0.248 216 N C -0.056 175.517 175.510 0.105 0.000 1.290 216 N CA -0.146 52.953 53.050 0.081 0.000 0.873 216 N CB 0.851 39.381 38.487 0.071 0.000 1.261 216 N HN 0.689 nan 8.380 nan 0.000 0.504 217 T N -3.332 111.296 114.554 0.123 0.000 2.865 217 T HA 0.481 4.831 4.350 -0.001 0.000 0.294 217 T C -0.263 174.523 174.700 0.144 0.000 1.119 217 T CA -0.699 61.487 62.100 0.143 0.000 1.007 217 T CB 1.061 70.034 68.868 0.174 0.000 1.225 217 T HN 0.138 nan 8.240 nan 0.000 0.515 218 T N 0.825 115.462 114.554 0.138 0.000 2.961 218 T HA 0.263 4.613 4.350 -0.001 0.000 0.270 218 T C 0.377 175.163 174.700 0.143 0.000 0.926 218 T CA -0.570 61.605 62.100 0.125 0.000 1.112 218 T CB -1.134 67.796 68.868 0.104 0.000 0.926 218 T HN 0.651 nan 8.240 nan 0.000 0.612 219 S N 3.845 119.653 115.700 0.180 0.000 3.689 219 S HA -0.054 4.415 4.470 -0.001 0.000 0.439 219 S C 0.345 175.017 174.600 0.120 0.000 1.025 219 S CA 0.073 58.411 58.200 0.230 0.000 1.576 219 S CB -0.595 62.833 63.200 0.381 0.000 0.965 219 S HN 0.834 nan 8.310 nan 0.000 0.578 220 D N 1.833 122.258 120.400 0.041 0.000 2.193 220 D HA 0.189 4.829 4.640 -0.001 0.000 0.249 220 D C 0.021 176.198 176.300 -0.205 0.000 1.034 220 D CA -0.604 53.381 54.000 -0.025 0.000 0.902 220 D CB 0.702 41.535 40.800 0.055 0.000 1.182 220 D HN 0.134 nan 8.370 nan 0.000 0.436 221 K N 3.971 124.202 120.400 -0.282 0.000 2.338 221 K HA 0.063 4.382 4.320 -0.001 0.000 0.290 221 K C 0.603 177.005 176.600 -0.330 0.000 1.069 221 K CA -0.312 55.651 56.287 -0.540 0.000 0.941 221 K CB 0.799 33.032 32.500 -0.445 0.000 1.023 221 K HN 0.418 nan 8.250 nan 0.000 0.477 222 L N 5.831 126.828 121.223 -0.376 0.000 1.982 222 L HA 0.215 4.554 4.340 -0.001 0.000 0.206 222 L C 0.873 177.587 176.870 -0.261 0.000 1.078 222 L CA 1.484 56.204 54.840 -0.200 0.000 0.749 222 L CB 0.029 41.997 42.059 -0.151 0.000 0.894 222 L HN 0.728 nan 8.230 nan 0.000 0.436 223 I N -1.086 119.218 120.570 -0.444 0.000 2.908 223 I HA 0.264 4.433 4.170 -0.001 0.000 0.300 223 I C -1.744 173.938 176.117 -0.725 0.000 1.385 223 I CA -0.671 60.266 61.300 -0.606 0.000 1.004 223 I CB 1.803 39.263 38.000 -0.900 0.000 1.309 223 I HN 0.282 nan 8.210 nan 0.000 0.449 224 E N 5.345 125.122 120.200 -0.706 0.000 2.343 224 E HA 0.448 4.797 4.350 -0.001 0.000 0.270 224 E C -2.200 173.971 176.600 -0.716 0.000 0.895 224 E CA -0.457 55.541 56.400 -0.669 0.000 0.767 224 E CB 2.317 31.832 29.700 -0.309 0.000 1.248 224 E HN 0.349 nan 8.360 nan 0.000 0.440 225 F N 0.689 120.551 119.950 -0.147 0.000 2.508 225 F HA 0.348 4.875 4.527 -0.000 0.000 0.325 225 F C -0.151 175.585 175.800 -0.108 0.000 1.090 225 F CA -1.078 56.844 58.000 -0.130 0.000 0.945 225 F CB 1.812 40.729 39.000 -0.139 0.000 1.156 225 F HN 0.462 nan 8.300 nan 0.000 0.463 226 D N 1.962 122.415 120.400 0.088 0.000 2.440 226 D HA 0.383 5.022 4.640 -0.001 0.000 0.239 226 D C 0.638 176.918 176.300 -0.034 0.000 1.084 226 D CA -0.335 53.667 54.000 0.004 0.000 0.843 226 D CB 1.077 41.861 40.800 -0.026 0.000 1.097 226 D HN 0.406 nan 8.370 nan 0.000 0.531 227 L N 3.537 124.717 121.223 -0.072 0.000 2.189 227 L HA -0.151 4.188 4.340 -0.001 0.000 0.214 227 L C 1.631 178.429 176.870 -0.121 0.000 1.097 227 L CA 1.499 56.254 54.840 -0.141 0.000 0.764 227 L CB -0.641 41.319 42.059 -0.165 0.000 0.900 227 L HN 0.559 nan 8.230 nan 0.000 0.436 228 N N -2.334 116.309 118.700 -0.095 0.000 2.188 228 N HA -0.157 4.582 4.740 -0.001 0.000 0.184 228 N C 1.670 177.132 175.510 -0.079 0.000 1.018 228 N CA 1.561 54.559 53.050 -0.087 0.000 0.858 228 N CB -0.022 38.418 38.487 -0.079 0.000 0.989 228 N HN 0.199 nan 8.380 nan 0.000 0.426 229 T N -0.745 113.768 114.554 -0.068 0.000 2.969 229 T HA 0.184 4.534 4.350 -0.001 0.000 0.250 229 T C 0.229 174.897 174.700 -0.053 0.000 1.021 229 T CA -0.263 61.804 62.100 -0.056 0.000 1.003 229 T CB 0.039 68.882 68.868 -0.042 0.000 1.040 229 T HN -0.071 nan 8.240 nan 0.000 0.492 230 V N 2.657 122.536 119.914 -0.058 0.000 2.637 230 V HA 0.403 4.522 4.120 -0.001 0.000 0.296 230 V C -0.194 175.844 176.094 -0.093 0.000 1.046 230 V CA 0.077 62.342 62.300 -0.059 0.000 1.066 230 V CB 0.891 32.673 31.823 -0.067 0.000 0.968 230 V HN 0.227 nan 8.190 nan 0.000 0.483 231 K N 5.261 125.619 120.400 -0.071 0.000 2.292 231 K HA 0.462 4.781 4.320 -0.001 0.000 0.257 231 K C 1.022 177.578 176.600 -0.074 0.000 0.940 231 K CA -0.745 55.499 56.287 -0.071 0.000 0.811 231 K CB 1.438 33.910 32.500 -0.047 0.000 1.120 231 K HN 0.675 nan 8.250 nan 0.000 0.428 232 I N 1.625 122.145 120.570 -0.083 0.000 2.237 232 I HA -0.523 3.646 4.170 -0.001 0.000 0.245 232 I C 2.132 178.219 176.117 -0.050 0.000 1.013 232 I CA 2.086 63.337 61.300 -0.082 0.000 1.298 232 I CB -0.754 37.220 38.000 -0.044 0.000 0.995 232 I HN 0.739 nan 8.210 nan 0.000 0.422 233 S N 0.410 116.098 115.700 -0.019 0.000 2.407 233 S HA -0.291 4.179 4.470 -0.001 0.000 0.235 233 S C 1.353 175.975 174.600 0.036 0.000 1.036 233 S CA 2.062 60.269 58.200 0.011 0.000 1.013 233 S CB -0.931 62.277 63.200 0.013 0.000 0.820 233 S HN 0.563 nan 8.310 nan 0.000 0.476 234 D N 1.394 121.812 120.400 0.030 0.000 2.371 234 D HA 0.131 4.771 4.640 -0.001 0.000 0.221 234 D C 1.506 177.909 176.300 0.172 0.000 0.986 234 D CA 0.500 54.560 54.000 0.099 0.000 0.899 234 D CB -0.269 40.597 40.800 0.111 0.000 0.902 234 D HN 0.427 nan 8.370 nan 0.000 0.530 235 L N 0.136 121.397 121.223 0.063 0.000 2.395 235 L HA 0.087 4.426 4.340 -0.001 0.000 0.218 235 L C 1.176 178.252 176.870 0.344 0.000 1.130 235 L CA 0.002 54.908 54.840 0.110 0.000 0.826 235 L CB -0.230 41.791 42.059 -0.063 0.000 0.941 235 L HN -0.001 nan 8.230 nan 0.000 0.451 236 A N 1.200 124.166 122.820 0.243 0.000 2.922 236 A HA 0.372 4.691 4.320 -0.001 0.000 0.298 236 A C -0.129 177.608 177.584 0.255 0.000 1.588 236 A CA -0.488 51.674 52.037 0.207 0.000 1.288 236 A CB -1.029 18.039 19.000 0.112 0.000 1.130 236 A HN 0.295 nan 8.150 nan 0.000 0.557 237 F N 1.457 121.486 119.950 0.131 0.000 2.461 237 F HA 0.889 5.415 4.527 -0.001 0.000 0.337 237 F C 0.021 175.873 175.800 0.087 0.000 1.079 237 F CA -1.202 56.864 58.000 0.112 0.000 1.032 237 F CB 1.336 40.414 39.000 0.130 0.000 1.327 237 F HN 0.245 nan 8.300 nan 0.000 0.491 238 K N 0.966 121.517 120.400 0.252 0.000 2.513 238 K HA 0.625 4.944 4.320 -0.001 0.000 0.251 238 K C -1.904 174.841 176.600 0.242 0.000 0.939 238 K CA -0.647 55.707 56.287 0.113 0.000 0.793 238 K CB 1.370 33.914 32.500 0.074 0.000 1.241 238 K HN 0.800 nan 8.250 nan 0.000 0.431 239 S N 1.431 117.264 115.700 0.222 0.000 2.546 239 S HA 0.383 4.853 4.470 -0.001 0.000 0.274 239 S C -0.990 173.743 174.600 0.221 0.000 1.121 239 S CA -1.084 57.258 58.200 0.237 0.000 0.887 239 S CB 1.305 64.700 63.200 0.325 0.000 1.094 239 S HN 0.701 nan 8.310 nan 0.000 0.474 240 N N 1.915 120.709 118.700 0.157 0.000 2.402 240 N HA 0.245 4.985 4.740 -0.001 0.000 0.259 240 N C -0.869 174.759 175.510 0.197 0.000 1.167 240 N CA -0.041 53.082 53.050 0.122 0.000 0.949 240 N CB -0.262 38.258 38.487 0.055 0.000 1.212 240 N HN 0.523 nan 8.380 nan 0.000 0.493 241 F N -0.411 119.563 119.950 0.039 0.000 2.563 241 F HA 0.649 5.175 4.527 -0.001 0.000 0.316 241 F C -0.657 175.178 175.800 0.060 0.000 1.076 241 F CA -1.321 56.704 58.000 0.041 0.000 0.921 241 F CB 1.999 41.029 39.000 0.051 0.000 1.209 241 F HN 0.236 nan 8.300 nan 0.000 0.462 242 K N 4.608 125.147 120.400 0.233 0.000 2.471 242 K HA 0.606 4.926 4.320 -0.001 0.000 0.252 242 K C -2.155 174.586 176.600 0.235 0.000 0.938 242 K CA -0.654 55.725 56.287 0.154 0.000 0.796 242 K CB 1.612 34.159 32.500 0.078 0.000 1.161 242 K HN 0.982 nan 8.250 nan 0.000 0.425 243 L N 4.460 125.838 121.223 0.258 0.000 2.384 243 L HA 0.265 4.605 4.340 -0.001 0.000 0.261 243 L C -0.431 176.564 176.870 0.208 0.000 1.024 243 L CA -0.819 54.171 54.840 0.251 0.000 0.899 243 L CB 1.667 43.925 42.059 0.332 0.000 1.243 243 L HN 0.659 nan 8.230 nan 0.000 0.449 244 T N 1.664 116.314 114.554 0.159 0.000 2.784 244 T HA 0.295 4.644 4.350 -0.001 0.000 0.291 244 T C 0.676 175.466 174.700 0.150 0.000 0.942 244 T CA -0.411 61.773 62.100 0.139 0.000 1.161 244 T CB 0.949 69.878 68.868 0.101 0.000 0.885 244 T HN 0.572 nan 8.240 nan 0.000 0.534 245 A N 3.793 126.717 122.820 0.173 0.000 2.454 245 A HA 0.230 4.549 4.320 -0.001 0.000 0.260 245 A C 1.365 179.022 177.584 0.121 0.000 1.106 245 A CA -0.548 51.587 52.037 0.163 0.000 0.780 245 A CB 0.239 19.366 19.000 0.210 0.000 1.044 245 A HN 0.908 nan 8.150 nan 0.000 0.498 246 K N 0.975 121.437 120.400 0.104 0.000 2.148 246 K HA -0.081 4.238 4.320 -0.001 0.000 0.204 246 K C 0.937 177.581 176.600 0.073 0.000 1.050 246 K CA 1.504 57.839 56.287 0.081 0.000 0.942 246 K CB -0.019 32.523 32.500 0.071 0.000 0.724 246 K HN 0.891 nan 8.250 nan 0.000 0.446 247 R N 0.017 120.565 120.500 0.081 0.000 2.810 247 R HA 0.151 4.490 4.340 -0.001 0.000 0.266 247 R C -1.546 174.804 176.300 0.084 0.000 1.061 247 R CA -1.028 55.115 56.100 0.072 0.000 0.943 247 R CB 0.543 30.878 30.300 0.059 0.000 1.237 247 R HN -0.137 nan 8.270 nan 0.000 0.459 248 Q N 1.666 121.510 119.800 0.073 0.000 2.430 248 Q HA 0.454 4.794 4.340 -0.001 0.000 0.245 248 Q C -1.269 174.775 176.000 0.073 0.000 1.021 248 Q CA -0.573 55.279 55.803 0.082 0.000 0.867 248 Q CB 1.272 30.053 28.738 0.072 0.000 1.210 248 Q HN 0.489 nan 8.270 nan 0.000 0.487 249 D N 2.370 122.821 120.400 0.085 0.000 2.692 249 D HA 0.242 4.882 4.640 -0.001 0.000 0.290 249 D C -0.802 175.539 176.300 0.069 0.000 1.281 249 D CA -0.645 53.396 54.000 0.069 0.000 0.804 249 D CB 1.843 42.677 40.800 0.056 0.000 1.331 249 D HN 0.449 nan 8.370 nan 0.000 0.432 250 M N 1.911 121.541 119.600 0.050 0.000 2.193 250 M HA 0.296 4.776 4.480 -0.001 0.000 0.342 250 M C 0.167 176.477 176.300 0.016 0.000 1.413 250 M CA -0.059 55.262 55.300 0.036 0.000 1.191 250 M CB -0.324 32.295 32.600 0.033 0.000 1.633 250 M HN 0.258 nan 8.290 nan 0.000 0.458 251 I N 4.223 124.787 120.570 -0.009 0.000 2.352 251 I HA -0.039 4.131 4.170 -0.001 0.000 0.303 251 I C 0.997 177.128 176.117 0.023 0.000 1.194 251 I CA 0.026 61.321 61.300 -0.007 0.000 1.518 251 I CB -0.672 37.315 38.000 -0.023 0.000 1.489 251 I HN 0.659 nan 8.210 nan 0.000 0.702 252 N N 3.124 121.803 118.700 -0.035 0.000 2.289 252 N HA 0.003 4.743 4.740 -0.001 0.000 0.184 252 N C 0.816 176.214 175.510 -0.188 0.000 1.016 252 N CA 0.542 53.570 53.050 -0.038 0.000 0.872 252 N CB 0.127 38.584 38.487 -0.049 0.000 0.973 252 N HN 0.697 nan 8.380 nan 0.000 0.433 253 G N -0.288 108.137 108.800 -0.625 0.000 2.466 253 G HA2 0.432 4.391 3.960 -0.001 0.000 0.291 253 G HA3 0.432 4.391 3.960 -0.001 0.000 0.291 253 G C -1.639 172.645 174.900 -1.028 0.000 1.460 253 G CA -1.026 43.371 45.100 -1.172 0.000 0.791 253 G HN 0.128 nan 8.290 nan 0.000 0.505 254 I N -1.036 119.049 120.570 -0.810 0.000 2.396 254 I HA 0.726 4.895 4.170 -0.001 0.000 0.292 254 I C 0.230 176.304 176.117 -0.071 0.000 0.999 254 I CA -1.232 59.898 61.300 -0.283 0.000 1.310 254 I CB 1.691 39.611 38.000 -0.133 0.000 1.404 254 I HN 0.372 nan 8.210 nan 0.000 0.496 255 V N 5.488 125.422 119.914 0.034 0.000 2.394 255 V HA 0.567 4.686 4.120 -0.001 0.000 0.282 255 V C -0.069 176.203 176.094 0.296 0.000 1.031 255 V CA 0.228 62.605 62.300 0.128 0.000 0.881 255 V CB 1.444 33.352 31.823 0.142 0.000 0.982 255 V HN 1.004 nan 8.190 nan 0.000 0.451 256 T N 6.697 121.453 114.554 0.337 0.000 2.908 256 T HA 0.827 5.177 4.350 -0.001 0.000 0.290 256 T C -1.194 173.804 174.700 0.496 0.000 1.034 256 T CA -0.220 62.097 62.100 0.362 0.000 1.010 256 T CB 1.227 70.368 68.868 0.456 0.000 1.068 256 T HN 1.057 nan 8.240 nan 0.000 0.481 257 W N 3.648 125.078 121.300 0.216 0.000 2.959 257 W HA 0.717 5.376 4.660 -0.001 0.000 0.358 257 W C -2.445 174.138 176.519 0.105 0.000 1.228 257 W CA -1.725 55.695 57.345 0.125 0.000 1.183 257 W CB 0.430 29.882 29.460 -0.013 0.000 1.467 257 W HN 0.692 nan 8.180 nan 0.000 0.578 258 F N 0.572 120.553 119.950 0.050 0.000 2.588 258 F HA 0.783 5.309 4.527 -0.002 0.000 0.314 258 F C -0.983 174.726 175.800 -0.152 0.000 1.069 258 F CA -1.130 56.774 58.000 -0.159 0.000 0.931 258 F CB 1.786 40.619 39.000 -0.278 0.000 1.260 258 F HN 0.184 nan 8.300 nan 0.000 0.465 259 D N 3.224 123.578 120.400 -0.077 0.000 2.350 259 D HA 0.532 5.171 4.640 -0.001 0.000 0.245 259 D C -0.512 175.664 176.300 -0.206 0.000 1.036 259 D CA -0.151 53.727 54.000 -0.204 0.000 0.848 259 D CB 2.609 43.299 40.800 -0.184 0.000 1.307 259 D HN 0.367 nan 8.370 nan 0.000 0.469 260 I N 1.066 121.379 120.570 -0.428 0.000 2.603 260 I HA 0.485 4.654 4.170 -0.001 0.000 0.300 260 I C -0.255 175.683 176.117 -0.298 0.000 1.017 260 I CA -0.917 60.107 61.300 -0.461 0.000 1.098 260 I CB 1.802 39.256 38.000 -0.909 0.000 1.279 260 I HN 0.104 nan 8.210 nan 0.000 0.437 261 V N 4.590 124.367 119.914 -0.229 0.000 2.888 261 V HA 0.488 4.608 4.120 -0.001 0.000 0.309 261 V C -0.757 175.223 176.094 -0.189 0.000 1.114 261 V CA -0.787 61.459 62.300 -0.089 0.000 0.940 261 V CB 2.214 34.008 31.823 -0.047 0.000 1.021 261 V HN 0.409 nan 8.190 nan 0.000 0.426 262 F N 3.153 123.066 119.950 -0.061 0.000 2.432 262 F HA 0.638 5.164 4.527 -0.001 0.000 0.329 262 F C -2.010 173.715 175.800 -0.125 0.000 1.076 262 F CA -2.273 55.682 58.000 -0.075 0.000 1.018 262 F CB 1.721 40.731 39.000 0.016 0.000 1.201 262 F HN 0.276 nan 8.300 nan 0.000 0.489 263 P HA 0.255 nan 4.420 nan 0.000 0.268 263 P C -1.289 175.994 177.300 -0.028 0.000 1.204 263 P CA -0.074 62.925 63.100 -0.168 0.000 0.768 263 P CB 0.792 32.245 31.700 -0.412 0.000 0.842 264 A N 4.282 127.100 122.820 -0.004 0.000 2.498 264 A HA 0.780 5.099 4.320 -0.001 0.000 0.298 264 A C -2.622 174.977 177.584 0.026 0.000 1.075 264 A CA -1.585 50.477 52.037 0.042 0.000 0.714 264 A CB 0.405 19.433 19.000 0.048 0.000 1.299 264 A HN 0.332 nan 8.150 nan 0.000 0.407 265 P HA 0.202 nan 4.420 nan 0.000 0.273 265 P C -0.518 176.793 177.300 0.018 0.000 1.250 265 P CA -0.474 62.645 63.100 0.031 0.000 0.793 265 P CB 0.360 32.086 31.700 0.044 0.000 1.011 266 K N 0.689 121.097 120.400 0.013 0.000 2.437 266 K HA 0.201 4.520 4.320 -0.001 0.000 0.277 266 K C 1.012 177.618 176.600 0.010 0.000 1.073 266 K CA 1.023 57.314 56.287 0.008 0.000 1.105 266 K CB -1.114 31.389 32.500 0.006 0.000 0.881 266 K HN 0.767 nan 8.250 nan 0.000 0.475 267 G N 3.069 111.875 108.800 0.008 0.000 2.159 267 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.256 267 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.256 267 G C -0.327 174.580 174.900 0.012 0.000 0.977 267 G CA 0.028 45.134 45.100 0.009 0.000 0.652 267 G HN 0.518 nan 8.290 nan 0.000 0.531 268 K N 0.366 120.775 120.400 0.015 0.000 2.138 268 K HA 0.448 4.768 4.320 -0.001 0.000 0.263 268 K C 0.577 177.189 176.600 0.019 0.000 0.965 268 K CA -0.912 55.386 56.287 0.018 0.000 0.868 268 K CB 0.880 33.395 32.500 0.025 0.000 1.083 268 K HN 0.116 nan 8.250 nan 0.000 0.443 269 R N 2.711 123.221 120.500 0.018 0.000 2.404 269 R HA 0.135 4.475 4.340 -0.001 0.000 0.315 269 R C -2.132 174.187 176.300 0.031 0.000 1.032 269 R CA -1.617 54.496 56.100 0.021 0.000 0.992 269 R CB -0.380 29.931 30.300 0.017 0.000 0.959 269 R HN 0.345 nan 8.270 nan 0.000 0.428 270 P HA 0.009 nan 4.420 nan 0.000 0.268 270 P C -0.124 177.225 177.300 0.082 0.000 1.204 270 P CA -0.219 62.921 63.100 0.067 0.000 0.768 270 P CB 0.501 32.239 31.700 0.064 0.000 0.842 271 V N 4.190 124.162 119.914 0.097 0.000 2.529 271 V HA 0.051 4.170 4.120 -0.001 0.000 0.292 271 V C 0.993 177.209 176.094 0.203 0.000 1.028 271 V CA 0.702 63.041 62.300 0.066 0.000 1.074 271 V CB -0.643 31.109 31.823 -0.118 0.000 0.958 271 V HN 0.724 nan 8.190 nan 0.000 0.481 272 E N 5.573 125.881 120.200 0.180 0.000 2.446 272 E HA 0.803 5.153 4.350 -0.001 0.000 0.276 272 E C -1.248 175.509 176.600 0.260 0.000 0.969 272 E CA -0.870 55.656 56.400 0.210 0.000 0.800 272 E CB 2.795 32.553 29.700 0.097 0.000 1.341 272 E HN 0.439 nan 8.360 nan 0.000 0.460 273 F N -1.239 118.755 119.950 0.073 0.000 2.686 273 F HA 0.741 5.267 4.527 -0.001 0.000 0.311 273 F C -1.408 174.357 175.800 -0.057 0.000 1.128 273 F CA -0.942 57.065 58.000 0.012 0.000 0.946 273 F CB 1.946 40.962 39.000 0.027 0.000 1.336 273 F HN 0.437 nan 8.300 nan 0.000 0.457 274 S N -0.328 115.470 115.700 0.164 0.000 2.513 274 S HA 0.497 4.967 4.470 -0.001 0.000 0.299 274 S C 0.281 174.805 174.600 -0.127 0.000 1.087 274 S CA 0.055 58.221 58.200 -0.057 0.000 1.012 274 S CB 1.425 64.590 63.200 -0.057 0.000 1.044 274 S HN 1.100 nan 8.310 nan 0.000 0.485 275 T N 1.396 115.753 114.554 -0.328 0.000 3.129 275 T HA 0.293 4.642 4.350 -0.001 0.000 0.251 275 T C 1.039 175.492 174.700 -0.412 0.000 1.117 275 T CA 0.084 61.958 62.100 -0.376 0.000 1.034 275 T CB -0.551 67.898 68.868 -0.699 0.000 0.968 275 T HN 0.747 nan 8.240 nan 0.000 0.526 276 G N 2.820 111.189 108.800 -0.719 0.000 2.562 276 G HA2 0.308 4.267 3.960 -0.001 0.000 0.233 276 G HA3 0.308 4.267 3.960 -0.001 0.000 0.233 276 G C -1.238 173.025 174.900 -1.062 0.000 1.266 276 G CA -1.006 43.185 45.100 -1.515 0.000 0.852 276 G HN 0.130 nan 8.290 nan 0.000 0.581 277 P HA -0.101 nan 4.420 nan 0.000 0.220 277 P C 1.070 178.133 177.300 -0.394 0.000 1.148 277 P CA 1.330 64.158 63.100 -0.453 0.000 0.803 277 P CB -0.083 31.436 31.700 -0.301 0.000 0.782 278 H N -1.326 117.509 119.070 -0.391 0.000 2.574 278 H HA 0.501 5.056 4.556 -0.001 0.000 0.277 278 H C 0.119 175.336 175.328 -0.185 0.000 1.058 278 H CA -0.227 55.675 56.048 -0.243 0.000 1.171 278 H CB -0.681 28.942 29.762 -0.232 0.000 1.304 278 H HN 0.044 nan 8.280 nan 0.000 0.620 279 A N 0.497 122.983 122.820 -0.556 0.000 2.572 279 A HA 0.523 4.842 4.320 -0.001 0.000 0.295 279 A C -2.702 174.747 177.584 -0.225 0.000 1.072 279 A CA -1.957 49.861 52.037 -0.364 0.000 0.691 279 A CB 0.921 19.629 19.000 -0.485 0.000 1.291 279 A HN 0.178 nan 8.150 nan 0.000 0.404 280 P HA 0.036 nan 4.420 nan 0.000 0.267 280 P C -0.543 176.725 177.300 -0.055 0.000 1.201 280 P CA 0.241 63.306 63.100 -0.059 0.000 0.775 280 P CB 0.053 31.732 31.700 -0.036 0.000 0.854 281 Y N 2.164 122.412 120.300 -0.086 0.000 2.804 281 Y HA 0.101 4.651 4.550 -0.001 0.000 0.338 281 Y C 0.645 176.515 175.900 -0.050 0.000 1.252 281 Y CA 0.480 58.541 58.100 -0.065 0.000 1.576 281 Y CB -0.366 38.063 38.460 -0.051 0.000 1.223 281 Y HN 0.406 nan 8.280 nan 0.000 0.536 282 T N 3.303 117.435 114.554 -0.703 0.000 2.940 282 T HA 0.179 4.528 4.350 -0.001 0.000 0.288 282 T C 1.279 175.372 174.700 -1.011 0.000 1.033 282 T CA -0.096 61.590 62.100 -0.690 0.000 1.033 282 T CB 0.833 69.606 68.868 -0.159 0.000 1.079 282 T HN 0.847 nan 8.240 nan 0.000 0.496 283 H N 0.381 118.976 119.070 -0.790 0.000 2.460 283 H HA -0.125 4.430 4.556 -0.001 0.000 0.297 283 H C 0.856 176.013 175.328 -0.285 0.000 1.103 283 H CA 1.343 57.069 56.048 -0.536 0.000 1.292 283 H CB -0.131 29.290 29.762 -0.568 0.000 1.376 283 H HN 0.693 nan 8.280 nan 0.000 0.531 284 W N 2.050 123.057 121.300 -0.489 0.000 2.584 284 W HA 0.028 4.688 4.660 -0.000 0.000 0.264 284 W C 1.165 177.700 176.519 0.026 0.000 1.264 284 W CA 0.605 57.767 57.345 -0.306 0.000 1.306 284 W CB -0.001 29.261 29.460 -0.329 0.000 1.110 284 W HN 0.243 nan 8.180 nan 0.000 0.606 285 K N -0.337 120.144 120.400 0.135 0.000 1.931 285 K HA -0.306 4.014 4.320 -0.001 0.000 0.126 285 K C 0.367 177.055 176.600 0.147 0.000 1.372 285 K CA 2.058 58.426 56.287 0.134 0.000 0.483 285 K CB -1.530 31.108 32.500 0.230 0.000 0.562 285 K HN -0.019 nan 8.250 nan 0.000 0.923 286 Q N -0.016 119.881 119.800 0.161 0.000 2.495 286 Q HA 0.470 4.810 4.340 -0.001 0.000 0.287 286 Q C -1.242 174.852 176.000 0.156 0.000 1.078 286 Q CA -0.842 55.081 55.803 0.199 0.000 0.793 286 Q CB 1.960 30.806 28.738 0.180 0.000 1.459 286 Q HN 0.516 nan 8.270 nan 0.000 0.422 287 T N 1.855 116.514 114.554 0.174 0.000 2.733 287 T HA 0.507 4.856 4.350 -0.001 0.000 0.294 287 T C 0.341 174.811 174.700 -0.382 0.000 0.956 287 T CA -0.371 61.670 62.100 -0.098 0.000 0.987 287 T CB -0.012 68.828 68.868 -0.046 0.000 0.920 287 T HN 0.354 nan 8.240 nan 0.000 0.470 288 I N 3.558 123.804 120.570 -0.540 0.000 2.395 288 I HA 0.287 4.456 4.170 -0.001 0.000 0.289 288 I C -0.529 174.938 176.117 -1.084 0.000 1.023 288 I CA -0.384 60.553 61.300 -0.606 0.000 1.350 288 I CB 0.533 38.241 38.000 -0.486 0.000 1.409 288 I HN 0.521 nan 8.210 nan 0.000 0.507 289 F N 6.316 126.006 119.950 -0.434 0.000 2.311 289 F HA 0.373 4.900 4.527 -0.001 0.000 0.371 289 F C -0.134 175.468 175.800 -0.329 0.000 1.083 289 F CA -0.612 57.052 58.000 -0.560 0.000 1.113 289 F CB 0.193 38.793 39.000 -0.667 0.000 1.349 289 F HN 0.276 nan 8.300 nan 0.000 0.470 290 Y N 2.770 123.082 120.300 0.019 0.000 2.442 290 Y HA 0.167 4.717 4.550 -0.001 0.000 0.330 290 Y C 0.654 176.743 175.900 0.315 0.000 1.129 290 Y CA -0.602 57.535 58.100 0.061 0.000 1.365 290 Y CB 0.566 39.079 38.460 0.089 0.000 1.233 290 Y HN 0.371 nan 8.280 nan 0.000 0.529 291 F N 4.794 124.931 119.950 0.311 0.000 2.418 291 F HA 0.073 4.599 4.527 -0.001 0.000 0.341 291 F C -1.217 174.741 175.800 0.263 0.000 1.120 291 F CA -2.202 55.930 58.000 0.220 0.000 1.232 291 F CB 0.723 39.677 39.000 -0.076 0.000 1.175 291 F HN 0.458 nan 8.300 nan 0.000 0.569 292 P HA -0.094 nan 4.420 nan 0.000 0.217 292 P C -0.717 176.737 177.300 0.257 0.000 1.151 292 P CA 1.277 64.576 63.100 0.331 0.000 0.828 292 P CB 0.044 31.920 31.700 0.294 0.000 0.788 293 D N 0.281 120.878 120.400 0.328 0.000 2.427 293 D HA 0.162 4.801 4.640 -0.001 0.000 0.226 293 D C -0.775 175.666 176.300 0.235 0.000 1.076 293 D CA -0.334 53.813 54.000 0.246 0.000 0.849 293 D CB -0.017 40.927 40.800 0.239 0.000 1.052 293 D HN -0.100 nan 8.370 nan 0.000 0.515 294 D N 2.322 122.816 120.400 0.157 0.000 2.598 294 D HA 0.023 4.662 4.640 -0.001 0.000 0.231 294 D C 0.126 176.477 176.300 0.084 0.000 1.127 294 D CA -0.041 54.027 54.000 0.113 0.000 1.126 294 D CB -0.041 40.797 40.800 0.062 0.000 1.124 294 D HN 0.350 nan 8.370 nan 0.000 0.485 295 L N 1.477 122.734 121.223 0.058 0.000 2.737 295 L HA -0.089 4.251 4.340 -0.001 0.000 0.275 295 L C 0.727 177.573 176.870 -0.039 0.000 1.179 295 L CA 0.398 55.182 54.840 -0.093 0.000 0.970 295 L CB -0.088 41.661 42.059 -0.516 0.000 1.268 295 L HN 0.257 nan 8.230 nan 0.000 0.485 296 D N 3.281 123.755 120.400 0.124 0.000 2.336 296 D HA 0.440 5.079 4.640 -0.001 0.000 0.249 296 D C -0.042 176.458 176.300 0.334 0.000 1.213 296 D CA -0.065 54.039 54.000 0.173 0.000 0.870 296 D CB 0.847 41.743 40.800 0.160 0.000 1.076 296 D HN 0.594 nan 8.370 nan 0.000 0.483 297 A N 3.723 126.710 122.820 0.278 0.000 2.281 297 A HA 0.708 5.028 4.320 -0.001 0.000 0.329 297 A C -0.739 176.990 177.584 0.242 0.000 1.122 297 A CA -0.764 51.520 52.037 0.413 0.000 0.850 297 A CB 1.024 20.222 19.000 0.331 0.000 1.207 297 A HN 0.622 nan 8.150 nan 0.000 0.495 298 E N -0.374 119.959 120.200 0.221 0.000 2.314 298 E HA 0.492 4.841 4.350 -0.001 0.000 0.272 298 E C -0.892 175.777 176.600 0.117 0.000 0.884 298 E CA -0.781 55.698 56.400 0.132 0.000 0.753 298 E CB 0.342 30.096 29.700 0.090 0.000 1.213 298 E HN 0.283 nan 8.360 nan 0.000 0.432 299 T N 2.774 117.383 114.554 0.092 0.000 2.500 299 T HA 0.256 4.606 4.350 -0.001 0.000 0.241 299 T C 1.181 175.922 174.700 0.068 0.000 1.075 299 T CA 1.450 63.596 62.100 0.078 0.000 1.323 299 T CB -0.651 68.252 68.868 0.059 0.000 1.061 299 T HN 0.978 nan 8.240 nan 0.000 0.498 300 G N 3.665 112.512 108.800 0.078 0.000 2.436 300 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.204 300 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.204 300 G C -0.071 174.870 174.900 0.068 0.000 1.026 300 G CA -0.214 44.924 45.100 0.062 0.000 0.658 300 G HN 0.875 nan 8.290 nan 0.000 0.499 301 D N 1.437 121.883 120.400 0.077 0.000 2.368 301 D HA 0.505 5.144 4.640 -0.001 0.000 0.240 301 D C 0.021 176.411 176.300 0.150 0.000 1.169 301 D CA 0.596 54.627 54.000 0.053 0.000 0.906 301 D CB 0.632 41.404 40.800 -0.047 0.000 1.187 301 D HN 0.192 nan 8.370 nan 0.000 0.435 302 T N 0.852 115.469 114.554 0.106 0.000 2.807 302 T HA 0.483 4.832 4.350 -0.001 0.000 0.279 302 T C 0.194 175.074 174.700 0.301 0.000 0.993 302 T CA -0.667 61.546 62.100 0.188 0.000 0.970 302 T CB 0.706 69.631 68.868 0.096 0.000 0.950 302 T HN 0.289 nan 8.240 nan 0.000 0.441 303 I N 2.746 123.530 120.570 0.356 0.000 2.353 303 I HA 0.415 4.585 4.170 -0.001 0.000 0.293 303 I C 0.495 176.691 176.117 0.131 0.000 0.992 303 I CA -0.462 61.038 61.300 0.334 0.000 1.268 303 I CB 1.108 39.339 38.000 0.385 0.000 1.387 303 I HN 0.536 nan 8.210 nan 0.000 0.478 304 E N 3.272 123.458 120.200 -0.024 0.000 2.336 304 E HA 0.812 5.161 4.350 -0.001 0.000 0.267 304 E C -0.251 176.059 176.600 -0.482 0.000 0.906 304 E CA -0.752 55.500 56.400 -0.246 0.000 0.781 304 E CB 2.769 32.395 29.700 -0.124 0.000 1.261 304 E HN 0.815 nan 8.360 nan 0.000 0.436 305 G N 0.943 109.273 108.800 -0.783 0.000 2.399 305 G HA2 0.131 4.090 3.960 -0.001 0.000 0.256 305 G HA3 0.131 4.090 3.960 -0.001 0.000 0.256 305 G C -1.614 172.987 174.900 -0.498 0.000 1.236 305 G CA -0.694 44.036 45.100 -0.616 0.000 0.914 305 G HN 0.447 nan 8.290 nan 0.000 0.482 306 E N -0.635 119.505 120.200 -0.101 0.000 2.275 306 E HA 0.555 4.904 4.350 -0.001 0.000 0.270 306 E C -1.865 174.931 176.600 0.326 0.000 0.882 306 E CA -0.771 55.726 56.400 0.162 0.000 0.758 306 E CB 2.250 31.986 29.700 0.059 0.000 1.195 306 E HN 0.562 nan 8.360 nan 0.000 0.419 307 L N 5.099 126.503 121.223 0.301 0.000 2.333 307 L HA 0.532 4.872 4.340 -0.001 0.000 0.280 307 L C -1.738 175.091 176.870 -0.068 0.000 1.004 307 L CA -0.673 54.233 54.840 0.111 0.000 0.820 307 L CB 1.656 43.741 42.059 0.044 0.000 1.247 307 L HN 0.367 nan 8.230 nan 0.000 0.416 308 V N 4.759 124.589 119.914 -0.141 0.000 2.495 308 V HA 0.518 4.637 4.120 -0.001 0.000 0.298 308 V C -0.681 175.220 176.094 -0.322 0.000 1.031 308 V CA -0.511 61.639 62.300 -0.249 0.000 0.871 308 V CB 1.660 33.418 31.823 -0.108 0.000 0.988 308 V HN 0.962 nan 8.190 nan 0.000 0.432 309 C N 4.943 123.945 119.300 -0.497 0.000 2.431 309 C HA 0.875 5.335 4.460 -0.001 0.000 0.321 309 C C -0.145 174.784 174.990 -0.102 0.000 1.202 309 C CA -0.118 58.718 59.018 -0.303 0.000 1.398 309 C CB 0.671 28.197 27.740 -0.357 0.000 2.047 309 C HN 0.965 nan 8.230 nan 0.000 0.465 310 S N 6.086 121.787 115.700 0.002 0.000 2.588 310 S HA 0.859 5.328 4.470 -0.001 0.000 0.275 310 S C -2.983 171.668 174.600 0.085 0.000 1.130 310 S CA -0.781 57.450 58.200 0.052 0.000 0.855 310 S CB 2.201 65.418 63.200 0.028 0.000 1.116 310 S HN 0.695 nan 8.310 nan 0.000 0.472 311 P HA 0.291 nan 4.420 nan 0.000 0.277 311 P C -1.043 176.303 177.300 0.077 0.000 1.276 311 P CA -0.583 62.575 63.100 0.098 0.000 0.788 311 P CB 0.379 32.129 31.700 0.084 0.000 1.114 312 N N 0.097 118.844 118.700 0.079 0.000 2.417 312 N HA 0.063 4.803 4.740 -0.001 0.000 0.300 312 N C 0.812 176.351 175.510 0.048 0.000 1.102 312 N CA -0.257 52.831 53.050 0.063 0.000 0.886 312 N CB 1.397 39.929 38.487 0.076 0.000 1.203 312 N HN 0.272 nan 8.380 nan 0.000 0.496 313 E N 2.242 122.464 120.200 0.037 0.000 2.107 313 E HA -0.043 4.306 4.350 -0.001 0.000 0.191 313 E C 0.962 177.579 176.600 0.028 0.000 0.982 313 E CA 1.577 57.994 56.400 0.028 0.000 0.809 313 E CB 0.140 29.852 29.700 0.021 0.000 0.756 313 E HN 0.442 nan 8.360 nan 0.000 0.459 314 K N 0.179 120.597 120.400 0.030 0.000 2.152 314 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 314 K C 0.399 177.021 176.600 0.035 0.000 1.048 314 K CA 0.816 57.121 56.287 0.029 0.000 0.933 314 K CB -0.131 32.387 32.500 0.031 0.000 0.721 314 K HN 0.132 nan 8.250 nan 0.000 0.447 315 N N 0.394 119.121 118.700 0.045 0.000 2.697 315 N HA -0.024 4.715 4.740 -0.001 0.000 0.271 315 N C -0.109 175.434 175.510 0.055 0.000 1.149 315 N CA -0.089 52.990 53.050 0.049 0.000 0.939 315 N CB 0.790 39.313 38.487 0.060 0.000 1.534 315 N HN 0.022 nan 8.380 nan 0.000 0.556 316 N N 2.825 121.551 118.700 0.043 0.000 2.585 316 N HA -0.171 4.569 4.740 -0.001 0.000 0.188 316 N C 1.080 176.619 175.510 0.048 0.000 1.102 316 N CA 0.495 53.571 53.050 0.044 0.000 0.920 316 N CB 0.149 38.654 38.487 0.029 0.000 0.963 316 N HN 0.526 nan 8.380 nan 0.000 0.447 317 R N 0.877 121.405 120.500 0.047 0.000 2.156 317 R HA 0.050 4.389 4.340 -0.001 0.000 0.207 317 R C -0.628 175.716 176.300 0.073 0.000 1.040 317 R CA 0.205 56.322 56.100 0.029 0.000 1.013 317 R CB -0.127 30.173 30.300 -0.000 0.000 0.931 317 R HN 0.119 nan 8.270 nan 0.000 0.465 318 D N 1.293 121.775 120.400 0.136 0.000 2.399 318 D HA 0.078 4.718 4.640 -0.001 0.000 0.241 318 D C -0.297 176.149 176.300 0.243 0.000 1.133 318 D CA 0.215 54.360 54.000 0.243 0.000 0.890 318 D CB 1.095 42.021 40.800 0.209 0.000 1.201 318 D HN 0.093 nan 8.370 nan 0.000 0.432 319 L N 2.697 124.110 121.223 0.317 0.000 2.287 319 L HA 0.214 4.554 4.340 -0.001 0.000 0.287 319 L C -0.051 176.910 176.870 0.151 0.000 1.022 319 L CA -0.775 54.211 54.840 0.243 0.000 0.814 319 L CB 0.887 43.135 42.059 0.315 0.000 1.217 319 L HN 0.097 nan 8.230 nan 0.000 0.420 320 N N 5.369 124.132 118.700 0.105 0.000 2.406 320 N HA 0.339 5.078 4.740 -0.001 0.000 0.251 320 N C -0.527 174.991 175.510 0.014 0.000 1.069 320 N CA -0.203 52.883 53.050 0.060 0.000 0.947 320 N CB 1.310 39.821 38.487 0.041 0.000 1.111 320 N HN 0.321 nan 8.380 nan 0.000 0.497 321 I N 1.215 121.787 120.570 0.003 0.000 2.525 321 I HA 0.385 4.555 4.170 -0.001 0.000 0.301 321 I C 0.471 176.588 176.117 0.001 0.000 0.992 321 I CA -0.552 60.696 61.300 -0.087 0.000 1.162 321 I CB 1.677 39.519 38.000 -0.264 0.000 1.332 321 I HN 0.210 nan 8.210 nan 0.000 0.458 322 K N 6.445 126.822 120.400 -0.038 0.000 2.507 322 K HA 0.550 4.869 4.320 -0.001 0.000 0.251 322 K C -1.773 174.867 176.600 0.067 0.000 0.943 322 K CA -0.457 55.849 56.287 0.032 0.000 0.794 322 K CB 2.117 34.610 32.500 -0.012 0.000 1.188 322 K HN 0.543 nan 8.250 nan 0.000 0.428 323 I N 2.963 123.656 120.570 0.205 0.000 2.355 323 I HA 0.159 4.328 4.170 -0.001 0.000 0.288 323 I C -0.223 176.070 176.117 0.294 0.000 0.999 323 I CA -0.638 60.825 61.300 0.272 0.000 1.163 323 I CB 1.984 40.214 38.000 0.383 0.000 1.316 323 I HN 0.429 nan 8.210 nan 0.000 0.454 324 S N 6.823 122.670 115.700 0.246 0.000 2.592 324 S HA 0.325 4.794 4.470 -0.001 0.000 0.305 324 S C -0.584 174.115 174.600 0.165 0.000 1.118 324 S CA -0.575 57.709 58.200 0.140 0.000 1.075 324 S CB -0.347 62.885 63.200 0.053 0.000 1.107 324 S HN 0.478 nan 8.310 nan 0.000 0.503 325 Y N 0.454 120.761 120.300 0.011 0.000 2.387 325 Y HA 0.721 5.270 4.550 -0.001 0.000 0.336 325 Y C -0.417 175.427 175.900 -0.094 0.000 1.067 325 Y CA -1.240 56.823 58.100 -0.062 0.000 1.114 325 Y CB 1.011 39.391 38.460 -0.133 0.000 1.208 325 Y HN 0.299 nan 8.280 nan 0.000 0.458 326 K N 4.663 125.080 120.400 0.029 0.000 2.450 326 K HA 0.361 4.681 4.320 -0.001 0.000 0.257 326 K C -2.189 174.519 176.600 0.179 0.000 0.953 326 K CA -0.792 55.503 56.287 0.014 0.000 0.844 326 K CB 0.866 33.339 32.500 -0.046 0.000 1.103 326 K HN 0.738 nan 8.250 nan 0.000 0.429 327 F N 4.239 124.215 119.950 0.043 0.000 2.303 327 F HA 0.245 4.771 4.527 -0.001 0.000 0.368 327 F C -0.233 175.594 175.800 0.045 0.000 1.105 327 F CA -1.012 57.036 58.000 0.079 0.000 1.153 327 F CB 0.803 39.879 39.000 0.127 0.000 1.362 327 F HN 0.569 nan 8.300 nan 0.000 0.511 328 E N 3.427 123.554 120.200 -0.122 0.000 1.893 328 E HA 0.038 4.387 4.350 -0.001 0.000 0.269 328 E C 0.092 176.390 176.600 -0.502 0.000 1.129 328 E CA -0.140 56.109 56.400 -0.251 0.000 0.904 328 E CB 0.338 29.976 29.700 -0.104 0.000 1.077 328 E HN 0.497 nan 8.360 nan 0.000 0.407 329 S N 4.130 119.382 115.700 -0.747 0.000 3.864 329 S HA 0.007 4.476 4.470 -0.001 0.000 0.202 329 S C 0.096 174.530 174.600 -0.277 0.000 1.402 329 S CA -0.434 57.360 58.200 -0.676 0.000 1.072 329 S CB -0.884 61.922 63.200 -0.658 0.000 1.383 329 S HN 0.503 nan 8.310 nan 0.000 0.458 330 N N 1.681 120.264 118.700 -0.196 0.000 2.466 330 N HA 0.472 5.211 4.740 -0.001 0.000 0.263 330 N C 0.547 176.020 175.510 -0.062 0.000 1.178 330 N CA 0.685 53.675 53.050 -0.101 0.000 0.983 330 N CB -0.074 38.368 38.487 -0.074 0.000 1.331 330 N HN 0.587 nan 8.380 nan 0.000 0.500 331 G N 2.172 110.944 108.800 -0.047 0.000 2.609 331 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.082 331 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.082 331 G C 0.496 175.393 174.900 -0.006 0.000 1.075 331 G CA -0.451 44.639 45.100 -0.017 0.000 1.172 331 G HN 0.387 nan 8.290 nan 0.000 0.532 332 I N 1.452 122.028 120.570 0.010 0.000 2.423 332 I HA -0.085 4.084 4.170 -0.001 0.000 0.254 332 I C 1.331 177.457 176.117 0.015 0.000 1.151 332 I CA 1.718 63.028 61.300 0.017 0.000 1.421 332 I CB 0.066 38.085 38.000 0.032 0.000 1.079 332 I HN 0.325 nan 8.210 nan 0.000 0.431 333 D N 0.207 120.613 120.400 0.010 0.000 2.340 333 D HA 0.074 4.713 4.640 -0.001 0.000 0.220 333 D C 1.589 177.884 176.300 -0.008 0.000 1.039 333 D CA 0.912 54.916 54.000 0.008 0.000 0.866 333 D CB 0.500 41.308 40.800 0.013 0.000 0.913 333 D HN 0.572 nan 8.370 nan 0.000 0.523 334 G N 2.204 110.995 108.800 -0.015 0.000 5.206 334 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.328 334 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.328 334 G C 0.773 175.649 174.900 -0.039 0.000 1.382 334 G CA 0.745 45.832 45.100 -0.021 0.000 0.994 334 G HN 0.451 nan 8.290 nan 0.000 0.800 335 N N -0.473 118.205 118.700 -0.037 0.000 2.073 335 N HA 0.224 4.964 4.740 -0.001 0.000 0.227 335 N C 1.780 177.267 175.510 -0.037 0.000 1.367 335 N CA 1.414 54.433 53.050 -0.051 0.000 0.775 335 N CB 0.270 38.732 38.487 -0.041 0.000 1.234 335 N HN 0.644 nan 8.380 nan 0.000 0.512 336 S N 0.345 116.034 115.700 -0.019 0.000 2.335 336 S HA -0.077 4.392 4.470 -0.001 0.000 0.217 336 S C 1.476 176.088 174.600 0.020 0.000 1.032 336 S CA 0.623 58.824 58.200 0.002 0.000 0.985 336 S CB -0.279 62.929 63.200 0.014 0.000 0.896 336 S HN 0.224 nan 8.310 nan 0.000 0.445 337 R N 2.689 123.213 120.500 0.039 0.000 3.298 337 R HA 0.168 4.507 4.340 -0.001 0.000 0.249 337 R C -0.305 176.062 176.300 0.111 0.000 1.563 337 R CA 0.155 56.315 56.100 0.101 0.000 1.378 337 R CB -0.492 29.909 30.300 0.168 0.000 1.250 337 R HN 0.600 nan 8.270 nan 0.000 0.580 338 S N 0.211 115.917 115.700 0.010 0.000 3.869 338 S HA 0.248 4.717 4.470 -0.001 0.000 0.241 338 S C 0.022 174.657 174.600 0.058 0.000 1.363 338 S CA -0.700 57.478 58.200 -0.038 0.000 0.894 338 S CB 0.333 63.471 63.200 -0.105 0.000 1.519 338 S HN 0.247 nan 8.310 nan 0.000 0.470 339 R N 1.721 122.330 120.500 0.182 0.000 2.549 339 R HA 0.556 4.896 4.340 -0.001 0.000 0.267 339 R C -0.102 176.224 176.300 0.043 0.000 1.045 339 R CA -0.800 55.367 56.100 0.111 0.000 1.115 339 R CB 0.919 31.299 30.300 0.134 0.000 1.121 339 R HN 0.668 nan 8.270 nan 0.000 0.543 340 K N 0.864 121.206 120.400 -0.097 0.000 2.507 340 K HA 0.455 4.774 4.320 -0.001 0.000 0.251 340 K C -1.434 174.917 176.600 -0.415 0.000 0.943 340 K CA -0.856 55.285 56.287 -0.244 0.000 0.794 340 K CB 1.956 34.370 32.500 -0.142 0.000 1.188 340 K HN 0.507 nan 8.250 nan 0.000 0.428 341 N N 1.160 119.368 118.700 -0.820 0.000 2.484 341 N HA 0.180 4.919 4.740 -0.001 0.000 0.269 341 N C -1.713 173.475 175.510 -0.538 0.000 1.237 341 N CA -0.632 52.024 53.050 -0.657 0.000 0.838 341 N CB 2.286 40.417 38.487 -0.593 0.000 1.593 341 N HN 0.641 nan 8.380 nan 0.000 0.485 342 E N -0.217 119.858 120.200 -0.208 0.000 2.250 342 E HA 0.631 4.980 4.350 -0.001 0.000 0.269 342 E C -0.574 176.042 176.600 0.027 0.000 1.018 342 E CA -1.084 55.281 56.400 -0.059 0.000 0.873 342 E CB 1.563 31.225 29.700 -0.064 0.000 1.134 342 E HN 0.520 nan 8.360 nan 0.000 0.403 343 G N 0.361 109.196 108.800 0.058 0.000 2.733 343 G HA2 0.332 4.292 3.960 -0.001 0.000 0.289 343 G HA3 0.332 4.292 3.960 -0.001 0.000 0.289 343 G C -0.995 173.726 174.900 -0.298 0.000 1.473 343 G CA -0.479 44.559 45.100 -0.102 0.000 1.123 343 G HN 0.293 nan 8.290 nan 0.000 0.544 344 S N 1.361 116.767 115.700 -0.490 0.000 2.448 344 S HA 0.529 4.998 4.470 -0.001 0.000 0.320 344 S C -1.087 173.280 174.600 -0.388 0.000 1.071 344 S CA -0.347 57.655 58.200 -0.330 0.000 1.113 344 S CB 0.281 63.348 63.200 -0.223 0.000 0.972 344 S HN 0.474 nan 8.310 nan 0.000 0.465 345 Y N 1.930 122.225 120.300 -0.008 0.000 2.364 345 Y HA 0.610 5.159 4.550 -0.001 0.000 0.340 345 Y C -0.273 175.657 175.900 0.049 0.000 0.975 345 Y CA -1.267 56.877 58.100 0.073 0.000 1.089 345 Y CB 1.002 39.575 38.460 0.188 0.000 1.192 345 Y HN 0.456 nan 8.280 nan 0.000 0.454 346 L N 4.581 125.927 121.223 0.204 0.000 2.298 346 L HA 0.539 4.878 4.340 -0.001 0.000 0.284 346 L C -0.808 176.125 176.870 0.104 0.000 1.013 346 L CA -0.822 54.108 54.840 0.151 0.000 0.824 346 L CB 0.981 43.129 42.059 0.148 0.000 1.221 346 L HN 0.754 nan 8.230 nan 0.000 0.418 347 M N 5.320 124.957 119.600 0.062 0.000 2.162 347 M HA 0.328 4.808 4.480 -0.001 0.000 0.356 347 M C -0.803 175.538 176.300 0.068 0.000 1.303 347 M CA 0.039 55.276 55.300 -0.104 0.000 1.116 347 M CB 0.266 32.752 32.600 -0.190 0.000 1.632 347 M HN 0.915 nan 8.290 nan 0.000 0.469 348 H N 0.000 119.095 119.070 0.041 0.000 2.539 348 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 348 H CA 0.000 56.154 56.048 0.176 0.000 1.023 348 H CB 0.000 29.830 29.762 0.113 0.000 1.292 348 H HN 0.000 nan 8.280 nan 0.000 0.496