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 1r8q_1_F DATA FIRST_RESID 56 DATA SEQUENCE SKTLQRNRKM AMGRKKFNMD PKKGIQFLVE NELLQNTPEE IARFLYKGEG DATA SEQUENCE LNKTAIGDYL GEREELNLAV LHAFVDLHEF TDLNLVQALR QFLWSFRLPG DATA SEQUENCE EAQKIDRMME AFAQRYCLCN PGVFQSTDTC YVLSYSVIML NTDLHNPNVR DATA SEQUENCE DKMGLERFVA MNRGINEGGD LPEELLRNLY DSIRNEPFKI PEDD 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 56 S HA 0.000 nan 4.470 nan 0.000 0.327 56 S C 0.000 174.605 174.600 0.008 0.000 1.055 56 S CA 0.000 58.204 58.200 0.007 0.000 1.107 56 S CB 0.000 63.205 63.200 0.008 0.000 0.593 57 K N 2.124 122.528 120.400 0.006 0.000 2.147 57 K HA -0.065 4.255 4.320 0.001 0.000 0.205 57 K C 1.579 178.184 176.600 0.008 0.000 1.049 57 K CA 1.722 58.013 56.287 0.006 0.000 0.936 57 K CB -0.335 32.167 32.500 0.003 0.000 0.722 57 K HN 0.607 nan 8.250 nan 0.000 0.446 58 T N 2.013 116.573 114.554 0.009 0.000 2.851 58 T HA -0.065 4.286 4.350 0.001 0.000 0.262 58 T C 1.785 176.494 174.700 0.016 0.000 1.043 58 T CA 0.510 62.617 62.100 0.012 0.000 1.140 58 T CB -0.144 68.730 68.868 0.011 0.000 0.872 58 T HN 0.052 nan 8.240 nan 0.000 0.446 59 L N 1.386 122.618 121.223 0.015 0.000 2.012 59 L HA -0.080 4.261 4.340 0.001 0.000 0.210 59 L C 2.395 179.279 176.870 0.023 0.000 1.073 59 L CA 1.805 56.656 54.840 0.018 0.000 0.748 59 L CB -0.677 41.391 42.059 0.015 0.000 0.891 59 L HN 0.081 nan 8.230 nan 0.000 0.431 60 Q N -0.448 119.365 119.800 0.022 0.000 2.119 60 Q HA -0.204 4.136 4.340 0.001 0.000 0.201 60 Q C 2.468 178.489 176.000 0.035 0.000 0.972 60 Q CA 1.537 57.357 55.803 0.028 0.000 0.847 60 Q CB -0.294 28.457 28.738 0.021 0.000 0.903 60 Q HN 0.543 nan 8.270 nan 0.000 0.433 61 R N 0.488 121.004 120.500 0.027 0.000 2.073 61 R HA -0.111 4.230 4.340 0.001 0.000 0.234 61 R C 1.696 178.023 176.300 0.045 0.000 1.134 61 R CA 1.360 57.478 56.100 0.030 0.000 0.952 61 R CB 0.048 30.359 30.300 0.019 0.000 0.850 61 R HN 0.217 nan 8.270 nan 0.000 0.433 62 N N 0.574 119.297 118.700 0.038 0.000 2.149 62 N HA -0.182 4.559 4.740 0.001 0.000 0.188 62 N C 1.704 177.245 175.510 0.051 0.000 1.019 62 N CA 1.223 54.297 53.050 0.041 0.000 0.857 62 N CB -0.256 38.249 38.487 0.030 0.000 0.997 62 N HN 0.264 nan 8.380 nan 0.000 0.426 63 R N 0.878 121.410 120.500 0.052 0.000 2.075 63 R HA 0.068 4.408 4.340 0.001 0.000 0.232 63 R C 1.940 178.296 176.300 0.093 0.000 1.126 63 R CA 1.093 57.228 56.100 0.058 0.000 0.963 63 R CB 0.100 30.432 30.300 0.052 0.000 0.858 63 R HN 0.217 nan 8.270 nan 0.000 0.435 64 K N -0.307 120.168 120.400 0.125 0.000 2.103 64 K HA -0.119 4.202 4.320 0.001 0.000 0.204 64 K C 1.989 178.745 176.600 0.260 0.000 1.052 64 K CA 1.130 57.557 56.287 0.234 0.000 0.945 64 K CB -0.075 32.529 32.500 0.173 0.000 0.722 64 K HN 0.047 nan 8.250 nan 0.000 0.443 65 M N 1.225 120.918 119.600 0.155 0.000 2.086 65 M HA -0.125 4.356 4.480 0.001 0.000 0.261 65 M C 2.075 178.447 176.300 0.120 0.000 1.067 65 M CA 1.669 57.054 55.300 0.142 0.000 1.116 65 M CB -0.327 32.333 32.600 0.099 0.000 1.348 65 M HN 0.135 nan 8.290 nan 0.000 0.407 66 A N -0.260 122.608 122.820 0.080 0.000 1.908 66 A HA -0.238 4.082 4.320 0.001 0.000 0.218 66 A C 2.336 179.929 177.584 0.016 0.000 1.181 66 A CA 2.165 54.229 52.037 0.046 0.000 0.627 66 A CB -0.920 18.097 19.000 0.029 0.000 0.818 66 A HN 0.687 nan 8.150 nan 0.000 0.445 67 M N -0.282 119.315 119.600 -0.004 0.000 2.108 67 M HA -0.117 4.363 4.480 0.001 0.000 0.261 67 M C 2.059 178.200 176.300 -0.265 0.000 1.066 67 M CA 1.996 57.206 55.300 -0.149 0.000 1.107 67 M CB -0.451 32.032 32.600 -0.194 0.000 1.356 67 M HN 0.404 nan 8.290 nan 0.000 0.406 68 G N 0.064 108.801 108.800 -0.105 0.000 2.421 68 G HA2 -0.216 3.744 3.960 0.001 0.000 0.216 68 G HA3 -0.216 3.744 3.960 0.001 0.000 0.216 68 G C 1.534 176.494 174.900 0.100 0.000 1.171 68 G CA 0.802 45.919 45.100 0.027 0.000 0.775 68 G HN 0.460 nan 8.290 nan 0.000 0.543 69 R N 0.288 120.858 120.500 0.117 0.000 2.083 69 R HA -0.048 4.292 4.340 0.001 0.000 0.237 69 R C 2.647 179.020 176.300 0.122 0.000 1.137 69 R CA 1.469 57.648 56.100 0.132 0.000 0.951 69 R CB -0.294 30.049 30.300 0.071 0.000 0.851 69 R HN 0.284 nan 8.270 nan 0.000 0.434 70 K N 0.711 121.133 120.400 0.036 0.000 2.057 70 K HA -0.151 4.169 4.320 0.001 0.000 0.207 70 K C 2.069 178.668 176.600 -0.002 0.000 1.049 70 K CA 1.391 57.681 56.287 0.005 0.000 0.931 70 K CB 0.014 32.491 32.500 -0.038 0.000 0.714 70 K HN 0.135 nan 8.250 nan 0.000 0.440 71 K N -0.156 120.218 120.400 -0.042 0.000 2.062 71 K HA -0.120 4.200 4.320 0.001 0.000 0.205 71 K C 1.953 178.578 176.600 0.042 0.000 1.051 71 K CA 1.115 57.369 56.287 -0.055 0.000 0.941 71 K CB -0.197 32.203 32.500 -0.166 0.000 0.719 71 K HN 0.055 nan 8.250 nan 0.000 0.440 72 F N 2.896 122.839 119.950 -0.012 0.000 2.126 72 F HA -0.246 4.281 4.527 0.001 0.000 0.299 72 F C 1.712 177.518 175.800 0.010 0.000 1.096 72 F CA 1.514 59.529 58.000 0.025 0.000 1.255 72 F CB -0.131 38.917 39.000 0.080 0.000 0.997 72 F HN 0.043 nan 8.300 nan 0.000 0.479 73 N N 0.103 118.912 118.700 0.182 0.000 2.223 73 N HA -0.198 4.542 4.740 0.001 0.000 0.185 73 N C 1.793 177.276 175.510 -0.046 0.000 1.016 73 N CA 1.567 54.662 53.050 0.076 0.000 0.863 73 N CB -0.451 38.098 38.487 0.102 0.000 0.983 73 N HN 0.408 nan 8.380 nan 0.000 0.429 74 M N -0.156 119.415 119.600 -0.049 0.000 2.236 74 M HA -0.006 4.474 4.480 0.001 0.000 0.266 74 M C -0.521 175.722 176.300 -0.094 0.000 1.070 74 M CA 1.175 56.438 55.300 -0.061 0.000 1.137 74 M CB 0.536 33.109 32.600 -0.046 0.000 1.378 74 M HN -0.159 nan 8.290 nan 0.000 0.426 75 D N -1.328 118.992 120.400 -0.134 0.000 2.333 75 D HA 0.164 4.804 4.640 0.001 0.000 0.225 75 D C -2.488 173.677 176.300 -0.225 0.000 1.345 75 D CA -1.164 52.751 54.000 -0.141 0.000 0.971 75 D CB 1.306 42.065 40.800 -0.069 0.000 1.451 75 D HN -0.082 nan 8.370 nan 0.000 0.561 76 P HA -0.146 nan 4.420 nan 0.000 0.216 76 P C 1.341 178.573 177.300 -0.113 0.000 1.150 76 P CA 1.054 63.728 63.100 -0.710 0.000 0.837 76 P CB 0.432 31.634 31.700 -0.830 0.000 0.786 77 K N 0.798 121.231 120.400 0.055 0.000 2.057 77 K HA -0.142 4.179 4.320 0.001 0.000 0.207 77 K C 1.971 178.641 176.600 0.117 0.000 1.049 77 K CA 1.472 57.862 56.287 0.171 0.000 0.931 77 K CB -0.219 32.349 32.500 0.114 0.000 0.714 77 K HN -0.044 nan 8.250 nan 0.000 0.440 78 K N -0.168 120.269 120.400 0.062 0.000 2.097 78 K HA -0.057 4.264 4.320 0.001 0.000 0.205 78 K C 2.224 178.898 176.600 0.123 0.000 1.050 78 K CA 1.205 57.537 56.287 0.076 0.000 0.938 78 K CB -0.192 32.329 32.500 0.034 0.000 0.718 78 K HN 0.389 nan 8.250 nan 0.000 0.442 79 G N 2.023 110.898 108.800 0.125 0.000 2.433 79 G HA2 -0.214 3.747 3.960 0.001 0.000 0.216 79 G HA3 -0.214 3.747 3.960 0.001 0.000 0.216 79 G C 1.456 176.504 174.900 0.247 0.000 1.186 79 G CA 0.463 45.701 45.100 0.229 0.000 0.779 79 G HN 0.033 nan 8.290 nan 0.000 0.543 80 I N 1.033 121.736 120.570 0.222 0.000 2.163 80 I HA -0.213 3.957 4.170 0.001 0.000 0.243 80 I C 2.706 178.868 176.117 0.076 0.000 1.085 80 I CA 1.451 62.803 61.300 0.087 0.000 1.347 80 I CB -1.313 36.730 38.000 0.071 0.000 1.044 80 I HN 0.344 nan 8.210 nan 0.000 0.408 81 Q N 0.097 119.967 119.800 0.116 0.000 2.096 81 Q HA -0.275 4.065 4.340 0.001 0.000 0.204 81 Q C 2.413 178.471 176.000 0.097 0.000 0.982 81 Q CA 1.987 57.845 55.803 0.092 0.000 0.850 81 Q CB -0.285 28.512 28.738 0.098 0.000 0.901 81 Q HN 0.458 nan 8.270 nan 0.000 0.422 82 F N 0.389 120.342 119.950 0.005 0.000 2.146 82 F HA -0.138 4.390 4.527 0.001 0.000 0.298 82 F C 1.661 177.445 175.800 -0.027 0.000 1.096 82 F CA 1.103 59.102 58.000 -0.002 0.000 1.275 82 F CB -0.043 38.965 39.000 0.014 0.000 1.008 82 F HN 0.035 nan 8.300 nan 0.000 0.480 83 L N -0.550 120.743 121.223 0.117 0.000 2.056 83 L HA -0.196 4.144 4.340 0.001 0.000 0.207 83 L C 2.375 179.153 176.870 -0.154 0.000 1.078 83 L CA 0.829 55.635 54.840 -0.057 0.000 0.749 83 L CB -0.826 41.156 42.059 -0.128 0.000 0.901 83 L HN 0.030 nan 8.230 nan 0.000 0.433 84 V N -0.098 119.747 119.914 -0.114 0.000 2.295 84 V HA -0.283 3.837 4.120 0.001 0.000 0.246 84 V C 2.368 178.388 176.094 -0.124 0.000 1.049 84 V CA 1.901 64.139 62.300 -0.104 0.000 1.024 84 V CB -0.435 31.355 31.823 -0.056 0.000 0.648 84 V HN 0.459 nan 8.190 nan 0.000 0.447 85 E N 0.065 120.177 120.200 -0.147 0.000 2.150 85 E HA -0.149 4.202 4.350 0.001 0.000 0.193 85 E C 1.527 177.997 176.600 -0.216 0.000 0.985 85 E CA 0.903 57.208 56.400 -0.158 0.000 0.814 85 E CB -0.159 29.456 29.700 -0.142 0.000 0.752 85 E HN 0.576 nan 8.360 nan 0.000 0.466 86 N N 0.994 119.494 118.700 -0.333 0.000 2.370 86 N HA -0.031 4.710 4.740 0.001 0.000 0.198 86 N C -0.604 174.788 175.510 -0.197 0.000 1.156 86 N CA 0.292 53.142 53.050 -0.332 0.000 0.839 86 N CB 0.441 38.576 38.487 -0.587 0.000 0.989 86 N HN 0.172 nan 8.380 nan 0.000 0.468 87 E N -0.368 119.741 120.200 -0.151 0.000 2.539 87 E HA -0.209 4.141 4.350 0.001 0.000 0.253 87 E C 0.502 177.048 176.600 -0.089 0.000 1.145 87 E CA 0.142 56.481 56.400 -0.101 0.000 0.738 87 E CB -1.523 28.131 29.700 -0.077 0.000 1.308 87 E HN 0.427 nan 8.360 nan 0.000 0.409 88 L N -0.677 120.482 121.223 -0.108 0.000 2.477 88 L HA 0.205 4.546 4.340 0.001 0.000 0.220 88 L C 0.488 177.295 176.870 -0.103 0.000 1.106 88 L CA 0.150 54.941 54.840 -0.081 0.000 0.851 88 L CB 0.348 42.369 42.059 -0.064 0.000 0.994 88 L HN 0.116 nan 8.230 nan 0.000 0.462 89 L N -0.342 120.798 121.223 -0.138 0.000 2.493 89 L HA 0.353 4.693 4.340 0.001 0.000 0.265 89 L C -0.454 176.349 176.870 -0.112 0.000 0.954 89 L CA -0.278 54.462 54.840 -0.167 0.000 0.844 89 L CB 1.817 43.673 42.059 -0.338 0.000 1.302 89 L HN -0.087 nan 8.230 nan 0.000 0.405 90 Q N 2.189 121.946 119.800 -0.072 0.000 2.337 90 Q HA 0.109 4.449 4.340 0.001 0.000 0.270 90 Q C -0.068 175.909 176.000 -0.038 0.000 1.002 90 Q CA 0.310 56.087 55.803 -0.044 0.000 0.888 90 Q CB 0.573 29.298 28.738 -0.021 0.000 1.222 90 Q HN 0.603 nan 8.270 nan 0.000 0.400 91 N N 2.426 121.112 118.700 -0.025 0.000 3.303 91 N HA 0.051 4.792 4.740 0.001 0.000 0.304 91 N C -1.555 173.964 175.510 0.015 0.000 1.302 91 N CA 0.005 53.052 53.050 -0.005 0.000 1.213 91 N CB -0.046 38.439 38.487 -0.004 0.000 1.481 91 N HN 0.572 nan 8.380 nan 0.000 0.546 92 T N -2.610 111.958 114.554 0.023 0.000 2.907 92 T HA 0.473 4.824 4.350 0.001 0.000 0.292 92 T C -2.068 172.670 174.700 0.063 0.000 1.043 92 T CA -1.755 60.367 62.100 0.036 0.000 1.003 92 T CB 2.282 71.165 68.868 0.026 0.000 1.084 92 T HN -0.153 nan 8.240 nan 0.000 0.483 93 P HA -0.015 nan 4.420 nan 0.000 0.218 93 P C 0.946 178.318 177.300 0.120 0.000 1.149 93 P CA 1.052 64.218 63.100 0.110 0.000 0.817 93 P CB 0.185 31.943 31.700 0.097 0.000 0.785 94 E N -0.108 120.144 120.200 0.086 0.000 2.072 94 E HA -0.150 4.200 4.350 0.001 0.000 0.191 94 E C 2.098 178.750 176.600 0.086 0.000 0.985 94 E CA 0.998 57.447 56.400 0.082 0.000 0.801 94 E CB -0.567 29.163 29.700 0.050 0.000 0.750 94 E HN 0.255 nan 8.360 nan 0.000 0.452 95 E N 0.178 120.421 120.200 0.072 0.000 2.112 95 E HA -0.043 4.308 4.350 0.001 0.000 0.190 95 E C 2.201 178.864 176.600 0.105 0.000 0.979 95 E CA 0.513 56.955 56.400 0.069 0.000 0.814 95 E CB -0.065 29.654 29.700 0.032 0.000 0.762 95 E HN 0.333 nan 8.360 nan 0.000 0.460 96 I N 1.209 121.841 120.570 0.103 0.000 2.226 96 I HA -0.258 3.912 4.170 0.001 0.000 0.245 96 I C 2.495 178.758 176.117 0.244 0.000 1.100 96 I CA 1.058 62.440 61.300 0.137 0.000 1.374 96 I CB -0.360 37.716 38.000 0.127 0.000 1.057 96 I HN -0.011 nan 8.210 nan 0.000 0.413 97 A N 0.957 123.924 122.820 0.246 0.000 1.883 97 A HA -0.234 4.087 4.320 0.001 0.000 0.217 97 A C 2.400 180.167 177.584 0.305 0.000 1.186 97 A CA 1.648 53.885 52.037 0.333 0.000 0.624 97 A CB -0.635 18.546 19.000 0.301 0.000 0.822 97 A HN 0.309 nan 8.150 nan 0.000 0.444 98 R N -1.971 118.644 120.500 0.192 0.000 2.091 98 R HA -0.160 4.180 4.340 0.001 0.000 0.238 98 R C 2.008 178.430 176.300 0.203 0.000 1.136 98 R CA 1.675 57.869 56.100 0.156 0.000 0.959 98 R CB -0.541 29.818 30.300 0.098 0.000 0.856 98 R HN 0.632 nan 8.270 nan 0.000 0.437 99 F N 1.384 121.368 119.950 0.057 0.000 2.134 99 F HA -0.165 4.363 4.527 0.001 0.000 0.299 99 F C 1.778 177.567 175.800 -0.019 0.000 1.097 99 F CA 1.456 59.449 58.000 -0.012 0.000 1.264 99 F CB -0.143 38.815 39.000 -0.069 0.000 1.001 99 F HN -0.093 nan 8.300 nan 0.000 0.479 100 L N -1.212 120.043 121.223 0.054 0.000 2.109 100 L HA -0.194 4.147 4.340 0.001 0.000 0.207 100 L C 2.312 179.307 176.870 0.209 0.000 1.086 100 L CA 1.313 56.169 54.840 0.027 0.000 0.760 100 L CB -0.957 41.237 42.059 0.225 0.000 0.910 100 L HN 0.238 nan 8.230 nan 0.000 0.437 101 Y N 0.978 121.376 120.300 0.164 0.000 2.220 101 Y HA -0.188 4.362 4.550 0.001 0.000 0.291 101 Y C 2.555 178.413 175.900 -0.070 0.000 1.129 101 Y CA 1.472 59.562 58.100 -0.017 0.000 1.161 101 Y CB 0.057 38.350 38.460 -0.279 0.000 0.997 101 Y HN -0.036 nan 8.280 nan 0.000 0.522 102 K N -0.505 119.882 120.400 -0.021 0.000 2.057 102 K HA -0.024 4.296 4.320 0.001 0.000 0.206 102 K C 1.484 177.962 176.600 -0.204 0.000 1.050 102 K CA 1.052 57.272 56.287 -0.112 0.000 0.935 102 K CB -0.583 31.881 32.500 -0.060 0.000 0.715 102 K HN 0.512 nan 8.250 nan 0.000 0.439 103 G N 2.666 111.290 108.800 -0.293 0.000 2.203 103 G HA2 -0.327 3.633 3.960 0.001 0.000 0.263 103 G HA3 -0.327 3.633 3.960 0.001 0.000 0.263 103 G C -0.196 174.538 174.900 -0.276 0.000 1.012 103 G CA 0.572 45.487 45.100 -0.308 0.000 0.749 103 G HN 0.511 nan 8.290 nan 0.000 0.512 104 E N 0.081 120.109 120.200 -0.286 0.000 2.292 104 E HA 0.413 4.763 4.350 0.001 0.000 0.265 104 E C 1.528 178.029 176.600 -0.165 0.000 1.093 104 E CA 0.491 56.785 56.400 -0.177 0.000 0.922 104 E CB -0.476 29.145 29.700 -0.130 0.000 1.001 104 E HN 1.481 nan 8.360 nan 0.000 0.444 105 G N 4.419 113.153 108.800 -0.110 0.000 2.168 105 G HA2 -0.270 3.691 3.960 0.001 0.000 0.257 105 G HA3 -0.270 3.691 3.960 0.001 0.000 0.257 105 G C 0.043 174.900 174.900 -0.073 0.000 0.997 105 G CA 0.384 45.441 45.100 -0.072 0.000 0.708 105 G HN 0.490 nan 8.290 nan 0.000 0.520 106 L N 0.103 121.251 121.223 -0.124 0.000 2.309 106 L HA 0.417 4.758 4.340 0.001 0.000 0.282 106 L C -0.117 176.743 176.870 -0.016 0.000 1.036 106 L CA -1.217 53.571 54.840 -0.087 0.000 0.806 106 L CB 1.199 43.091 42.059 -0.278 0.000 1.220 106 L HN -0.061 nan 8.230 nan 0.000 0.429 107 N N 2.478 121.222 118.700 0.072 0.000 2.420 107 N HA 0.070 4.810 4.740 0.001 0.000 0.262 107 N C 0.775 176.316 175.510 0.053 0.000 1.144 107 N CA 0.015 53.088 53.050 0.038 0.000 0.952 107 N CB 1.241 39.755 38.487 0.045 0.000 1.081 107 N HN 0.477 nan 8.380 nan 0.000 0.480 108 K N 0.850 121.235 120.400 -0.025 0.000 2.218 108 K HA -0.132 4.188 4.320 0.001 0.000 0.205 108 K C 1.255 177.862 176.600 0.010 0.000 1.046 108 K CA 1.244 57.514 56.287 -0.028 0.000 0.933 108 K CB 0.056 32.467 32.500 -0.148 0.000 0.728 108 K HN 0.481 nan 8.250 nan 0.000 0.454 109 T N 0.955 115.503 114.554 -0.009 0.000 2.708 109 T HA -0.171 4.180 4.350 0.001 0.000 0.266 109 T C 1.983 176.694 174.700 0.018 0.000 1.037 109 T CA 1.519 63.617 62.100 -0.002 0.000 1.146 109 T CB -0.220 68.633 68.868 -0.024 0.000 0.865 109 T HN 0.360 nan 8.240 nan 0.000 0.435 110 A N 0.925 123.759 122.820 0.022 0.000 1.898 110 A HA 0.008 4.329 4.320 0.001 0.000 0.216 110 A C 2.289 179.915 177.584 0.070 0.000 1.181 110 A CA 1.105 53.118 52.037 -0.041 0.000 0.620 110 A CB -0.743 18.185 19.000 -0.120 0.000 0.819 110 A HN 0.526 nan 8.150 nan 0.000 0.442 111 I N -0.294 120.420 120.570 0.240 0.000 2.179 111 I HA -0.227 3.943 4.170 0.001 0.000 0.242 111 I C 2.747 178.925 176.117 0.101 0.000 1.088 111 I CA 1.256 62.706 61.300 0.250 0.000 1.357 111 I CB -0.778 37.320 38.000 0.163 0.000 1.051 111 I HN 0.399 nan 8.210 nan 0.000 0.409 112 G N 0.491 109.368 108.800 0.127 0.000 2.440 112 G HA2 -0.259 3.701 3.960 0.001 0.000 0.218 112 G HA3 -0.259 3.701 3.960 0.001 0.000 0.218 112 G C 1.242 176.175 174.900 0.054 0.000 1.154 112 G CA 1.058 46.252 45.100 0.156 0.000 0.767 112 G HN 0.298 nan 8.290 nan 0.000 0.552 113 D N -0.646 119.781 120.400 0.045 0.000 2.117 113 D HA -0.112 4.528 4.640 0.001 0.000 0.197 113 D C 1.943 178.248 176.300 0.009 0.000 0.987 113 D CA 0.747 54.754 54.000 0.011 0.000 0.829 113 D CB -0.395 40.396 40.800 -0.016 0.000 0.961 113 D HN 0.380 nan 8.370 nan 0.000 0.460 114 Y N 1.274 121.527 120.300 -0.078 0.000 2.145 114 Y HA -0.130 4.421 4.550 0.001 0.000 0.286 114 Y C 2.190 178.046 175.900 -0.074 0.000 1.145 114 Y CA 1.298 59.365 58.100 -0.056 0.000 1.148 114 Y CB -0.338 38.137 38.460 0.026 0.000 0.981 114 Y HN -0.087 nan 8.280 nan 0.000 0.507 115 L N -0.848 120.361 121.223 -0.023 0.000 2.275 115 L HA -0.123 4.217 4.340 0.001 0.000 0.215 115 L C 2.314 179.080 176.870 -0.174 0.000 1.119 115 L CA 1.107 55.835 54.840 -0.186 0.000 0.790 115 L CB -0.784 40.981 42.059 -0.490 0.000 0.919 115 L HN 0.390 nan 8.230 nan 0.000 0.443 116 G N -1.181 107.545 108.800 -0.124 0.000 2.985 116 G HA2 -0.011 3.950 3.960 0.001 0.000 0.209 116 G HA3 -0.011 3.950 3.960 0.001 0.000 0.209 116 G C 0.550 175.404 174.900 -0.078 0.000 1.165 116 G CA -0.206 44.853 45.100 -0.068 0.000 0.776 116 G HN 0.131 nan 8.290 nan 0.000 0.541 117 E N -0.016 120.099 120.200 -0.142 0.000 2.349 117 E HA 0.285 4.636 4.350 0.001 0.000 0.265 117 E C 0.516 177.049 176.600 -0.111 0.000 1.064 117 E CA -0.413 55.904 56.400 -0.138 0.000 0.886 117 E CB 1.366 30.933 29.700 -0.221 0.000 1.036 117 E HN 0.050 nan 8.360 nan 0.000 0.413 118 R N 0.730 121.185 120.500 -0.075 0.000 2.310 118 R HA 0.011 4.351 4.340 0.001 0.000 0.202 118 R C 0.042 176.309 176.300 -0.054 0.000 0.933 118 R CA 0.123 56.193 56.100 -0.050 0.000 1.054 118 R CB 0.322 30.605 30.300 -0.028 0.000 0.985 118 R HN 0.391 nan 8.270 nan 0.000 0.489 119 E N 0.865 121.018 120.200 -0.078 0.000 2.418 119 E HA -0.133 4.217 4.350 0.001 0.000 0.261 119 E C 0.604 177.173 176.600 -0.052 0.000 1.070 119 E CA 0.105 56.468 56.400 -0.062 0.000 0.931 119 E CB 0.567 30.225 29.700 -0.070 0.000 0.954 119 E HN 0.206 nan 8.360 nan 0.000 0.439 120 E N 1.088 121.271 120.200 -0.030 0.000 2.086 120 E HA -0.281 4.069 4.350 0.001 0.000 0.205 120 E C 1.771 178.364 176.600 -0.011 0.000 1.027 120 E CA 1.426 57.816 56.400 -0.016 0.000 0.830 120 E CB -0.038 29.657 29.700 -0.009 0.000 0.751 120 E HN 0.395 nan 8.360 nan 0.000 0.456 121 L N 1.570 122.787 121.223 -0.010 0.000 2.056 121 L HA -0.153 4.187 4.340 0.001 0.000 0.207 121 L C 1.721 178.595 176.870 0.007 0.000 1.078 121 L CA 1.905 56.756 54.840 0.018 0.000 0.749 121 L CB -0.649 41.435 42.059 0.043 0.000 0.901 121 L HN 0.192 nan 8.230 nan 0.000 0.433 122 N N -0.425 118.223 118.700 -0.087 0.000 2.188 122 N HA -0.157 4.584 4.740 0.001 0.000 0.184 122 N C 1.880 177.355 175.510 -0.059 0.000 1.018 122 N CA 1.611 54.552 53.050 -0.182 0.000 0.858 122 N CB -0.182 38.074 38.487 -0.385 0.000 0.989 122 N HN 0.411 nan 8.380 nan 0.000 0.426 123 L N 0.946 122.152 121.223 -0.027 0.000 2.083 123 L HA -0.101 4.239 4.340 0.001 0.000 0.209 123 L C 2.588 179.502 176.870 0.074 0.000 1.083 123 L CA 0.929 55.782 54.840 0.021 0.000 0.752 123 L CB -0.498 41.570 42.059 0.015 0.000 0.899 123 L HN 0.138 nan 8.230 nan 0.000 0.433 124 A N -0.499 122.359 122.820 0.064 0.000 1.968 124 A HA -0.063 4.258 4.320 0.001 0.000 0.217 124 A C 2.317 179.990 177.584 0.148 0.000 1.169 124 A CA 1.103 53.191 52.037 0.085 0.000 0.638 124 A CB -0.514 18.512 19.000 0.043 0.000 0.812 124 A HN 0.181 nan 8.150 nan 0.000 0.446 125 V N -0.150 119.854 119.914 0.151 0.000 2.358 125 V HA -0.201 3.919 4.120 0.001 0.000 0.246 125 V C 2.464 178.698 176.094 0.234 0.000 1.047 125 V CA 1.801 64.230 62.300 0.214 0.000 1.035 125 V CB -0.765 31.230 31.823 0.287 0.000 0.658 125 V HN 0.608 nan 8.190 nan 0.000 0.452 126 L N 0.266 121.586 121.223 0.162 0.000 2.012 126 L HA -0.251 4.090 4.340 0.001 0.000 0.210 126 L C 2.443 179.480 176.870 0.278 0.000 1.073 126 L CA 2.722 57.659 54.840 0.162 0.000 0.748 126 L CB -1.017 41.091 42.059 0.082 0.000 0.891 126 L HN 0.539 nan 8.230 nan 0.000 0.431 127 H N -0.752 118.410 119.070 0.153 0.000 2.319 127 H HA -0.103 4.454 4.556 0.001 0.000 0.299 127 H C 2.059 177.481 175.328 0.157 0.000 1.092 127 H CA 1.916 58.049 56.048 0.141 0.000 1.302 127 H CB -0.038 29.775 29.762 0.085 0.000 1.373 127 H HN 0.484 nan 8.280 nan 0.000 0.497 128 A N -0.149 122.890 122.820 0.364 0.000 1.969 128 A HA -0.126 4.194 4.320 0.001 0.000 0.218 128 A C 2.287 180.001 177.584 0.216 0.000 1.169 128 A CA 1.237 53.435 52.037 0.267 0.000 0.635 128 A CB -1.090 18.035 19.000 0.209 0.000 0.810 128 A HN 0.623 nan 8.150 nan 0.000 0.445 129 F N 0.547 120.579 119.950 0.137 0.000 2.146 129 F HA -0.138 4.390 4.527 0.001 0.000 0.298 129 F C 2.156 178.104 175.800 0.247 0.000 1.096 129 F CA 1.879 59.980 58.000 0.168 0.000 1.275 129 F CB -0.070 39.054 39.000 0.208 0.000 1.008 129 F HN 0.030 nan 8.300 nan 0.000 0.480 130 V N 0.353 120.553 119.914 0.477 0.000 2.407 130 V HA -0.298 3.822 4.120 0.001 0.000 0.248 130 V C 1.815 177.937 176.094 0.046 0.000 1.055 130 V CA 2.150 64.660 62.300 0.351 0.000 1.049 130 V CB -0.726 31.211 31.823 0.189 0.000 0.662 130 V HN 0.285 nan 8.190 nan 0.000 0.455 131 D N -0.019 120.352 120.400 -0.048 0.000 2.264 131 D HA -0.069 4.571 4.640 0.001 0.000 0.208 131 D C 1.932 178.107 176.300 -0.209 0.000 0.966 131 D CA 0.880 54.810 54.000 -0.116 0.000 0.864 131 D CB -0.110 40.666 40.800 -0.039 0.000 0.933 131 D HN 0.371 nan 8.370 nan 0.000 0.499 132 L N -0.467 120.556 121.223 -0.332 0.000 2.395 132 L HA -0.019 4.321 4.340 0.001 0.000 0.218 132 L C 0.533 176.957 176.870 -0.743 0.000 1.130 132 L CA 0.331 54.775 54.840 -0.660 0.000 0.826 132 L CB -0.228 41.184 42.059 -1.079 0.000 0.941 132 L HN -0.006 nan 8.230 nan 0.000 0.451 133 H N 0.035 118.822 119.070 -0.471 0.000 2.582 133 H HA 0.193 4.750 4.556 0.001 0.000 0.345 133 H C -0.009 174.945 175.328 -0.623 0.000 1.104 133 H CA -0.112 55.660 56.048 -0.460 0.000 1.390 133 H CB 0.853 30.319 29.762 -0.494 0.000 1.461 133 H HN -0.106 nan 8.280 nan 0.000 0.551 134 E N 2.984 122.976 120.200 -0.347 0.000 2.155 134 E HA 0.103 4.453 4.350 0.001 0.000 0.264 134 E C -0.693 175.797 176.600 -0.183 0.000 0.886 134 E CA -0.374 55.864 56.400 -0.270 0.000 0.752 134 E CB 0.748 30.386 29.700 -0.104 0.000 1.133 134 E HN 0.558 nan 8.360 nan 0.000 0.414 135 F N 0.436 120.420 119.950 0.057 0.000 2.661 135 F HA 0.121 4.649 4.527 0.001 0.000 0.306 135 F C 0.964 176.754 175.800 -0.017 0.000 1.094 135 F CA -0.353 57.687 58.000 0.066 0.000 1.254 135 F CB 0.174 39.208 39.000 0.057 0.000 1.040 135 F HN 0.088 nan 8.300 nan 0.000 0.562 136 T N 1.849 116.450 114.554 0.079 0.000 2.934 136 T HA -0.036 4.315 4.350 0.001 0.000 0.306 136 T C 0.432 175.165 174.700 0.055 0.000 1.042 136 T CA 0.462 62.573 62.100 0.018 0.000 1.145 136 T CB 0.171 69.037 68.868 -0.004 0.000 0.982 136 T HN 0.248 nan 8.240 nan 0.000 0.544 137 D N 0.320 120.736 120.400 0.027 0.000 3.012 137 D HA -0.154 4.487 4.640 0.001 0.000 0.222 137 D C -0.252 176.110 176.300 0.103 0.000 1.167 137 D CA 0.741 54.771 54.000 0.050 0.000 0.854 137 D CB -1.153 39.672 40.800 0.042 0.000 1.107 137 D HN 0.455 nan 8.370 nan 0.000 0.421 138 L N 0.639 121.961 121.223 0.165 0.000 2.322 138 L HA 0.326 4.666 4.340 0.001 0.000 0.279 138 L C 1.053 178.118 176.870 0.327 0.000 1.036 138 L CA -1.021 53.963 54.840 0.241 0.000 0.807 138 L CB 1.242 43.495 42.059 0.323 0.000 1.226 138 L HN -0.036 nan 8.230 nan 0.000 0.433 139 N N 1.486 120.335 118.700 0.249 0.000 2.347 139 N HA 0.059 4.799 4.740 0.001 0.000 0.253 139 N C 0.583 176.225 175.510 0.220 0.000 1.274 139 N CA -0.538 52.658 53.050 0.242 0.000 0.941 139 N CB 0.643 39.212 38.487 0.138 0.000 1.200 139 N HN 0.520 nan 8.380 nan 0.000 0.514 140 L N 0.498 121.767 121.223 0.078 0.000 2.042 140 L HA -0.077 4.264 4.340 0.001 0.000 0.210 140 L C 1.853 178.747 176.870 0.040 0.000 1.076 140 L CA 1.433 56.204 54.840 -0.116 0.000 0.749 140 L CB -0.418 41.626 42.059 -0.027 0.000 0.893 140 L HN 0.586 nan 8.230 nan 0.000 0.432 141 V N -0.844 119.121 119.914 0.085 0.000 2.427 141 V HA -0.286 3.834 4.120 0.001 0.000 0.248 141 V C 2.474 178.647 176.094 0.133 0.000 1.051 141 V CA 1.768 64.129 62.300 0.102 0.000 1.048 141 V CB -0.508 31.339 31.823 0.039 0.000 0.666 141 V HN 0.545 nan 8.190 nan 0.000 0.456 142 Q N -0.282 119.597 119.800 0.131 0.000 2.119 142 Q HA -0.133 4.207 4.340 0.001 0.000 0.201 142 Q C 2.405 178.525 176.000 0.200 0.000 0.972 142 Q CA 1.695 57.589 55.803 0.151 0.000 0.847 142 Q CB -0.353 28.474 28.738 0.149 0.000 0.903 142 Q HN 0.677 nan 8.270 nan 0.000 0.433 143 A N 0.682 123.630 122.820 0.213 0.000 1.898 143 A HA -0.124 4.196 4.320 0.001 0.000 0.216 143 A C 2.034 179.665 177.584 0.079 0.000 1.181 143 A CA 0.918 53.061 52.037 0.177 0.000 0.620 143 A CB -0.583 18.493 19.000 0.126 0.000 0.819 143 A HN 0.278 nan 8.150 nan 0.000 0.442 144 L N -0.906 120.313 121.223 -0.008 0.000 2.083 144 L HA -0.194 4.146 4.340 0.001 0.000 0.209 144 L C 2.855 179.711 176.870 -0.024 0.000 1.083 144 L CA 1.339 56.037 54.840 -0.237 0.000 0.752 144 L CB -0.410 41.487 42.059 -0.269 0.000 0.899 144 L HN 0.362 nan 8.230 nan 0.000 0.433 145 R N -0.579 120.035 120.500 0.191 0.000 2.075 145 R HA -0.199 4.142 4.340 0.001 0.000 0.232 145 R C 2.266 178.692 176.300 0.210 0.000 1.126 145 R CA 1.344 57.582 56.100 0.230 0.000 0.963 145 R CB -0.343 30.095 30.300 0.230 0.000 0.858 145 R HN 0.433 nan 8.270 nan 0.000 0.435 146 Q N 0.194 120.153 119.800 0.265 0.000 2.050 146 Q HA -0.217 4.124 4.340 0.001 0.000 0.202 146 Q C 1.876 178.147 176.000 0.452 0.000 0.980 146 Q CA 1.582 57.614 55.803 0.380 0.000 0.840 146 Q CB -0.125 28.910 28.738 0.495 0.000 0.898 146 Q HN 0.230 nan 8.270 nan 0.000 0.424 147 F N 1.141 121.203 119.950 0.187 0.000 2.075 147 F HA -0.154 4.373 4.527 0.001 0.000 0.297 147 F C 1.697 177.545 175.800 0.080 0.000 1.113 147 F CA 1.370 59.408 58.000 0.063 0.000 1.218 147 F CB -0.328 38.715 39.000 0.071 0.000 0.984 147 F HN 0.069 nan 8.300 nan 0.000 0.472 148 L N -0.883 120.201 121.223 -0.230 0.000 2.622 148 L HA -0.187 4.153 4.340 0.001 0.000 0.233 148 L C 2.173 178.873 176.870 -0.284 0.000 1.156 148 L CA 0.325 54.821 54.840 -0.573 0.000 0.866 148 L CB -0.780 40.866 42.059 -0.688 0.000 0.980 148 L HN 0.472 nan 8.230 nan 0.000 0.448 149 W N 0.784 121.982 121.300 -0.170 0.000 2.658 149 W HA -0.097 4.563 4.660 0.000 0.000 0.263 149 W C 2.248 178.754 176.519 -0.021 0.000 1.274 149 W CA 1.172 58.475 57.345 -0.070 0.000 1.343 149 W CB 0.298 29.773 29.460 0.025 0.000 1.106 149 W HN 0.307 nan 8.180 nan 0.000 0.615 150 S N 0.111 115.882 115.700 0.119 0.000 2.528 150 S HA 0.041 4.512 4.470 0.001 0.000 0.219 150 S C 0.105 174.890 174.600 0.308 0.000 0.985 150 S CA 0.081 58.430 58.200 0.248 0.000 0.914 150 S CB -0.558 62.987 63.200 0.576 0.000 0.776 150 S HN 0.235 nan 8.310 nan 0.000 0.526 151 F N -1.102 118.809 119.950 -0.065 0.000 2.693 151 F HA 0.603 5.130 4.527 0.001 0.000 0.309 151 F C -0.839 174.855 175.800 -0.178 0.000 1.129 151 F CA -1.477 56.447 58.000 -0.127 0.000 0.948 151 F CB 1.052 39.958 39.000 -0.156 0.000 1.315 151 F HN -0.180 nan 8.300 nan 0.000 0.447 152 R N 2.937 123.345 120.500 -0.152 0.000 2.234 152 R HA 0.425 4.765 4.340 0.001 0.000 0.324 152 R C -1.100 175.107 176.300 -0.156 0.000 1.054 152 R CA -0.725 55.237 56.100 -0.230 0.000 0.912 152 R CB 1.192 31.421 30.300 -0.118 0.000 1.030 152 R HN 0.913 nan 8.270 nan 0.000 0.455 153 L N 7.836 128.859 121.223 -0.332 0.000 2.499 153 L HA 0.190 4.531 4.340 0.001 0.000 0.273 153 L C -2.072 174.790 176.870 -0.013 0.000 1.195 153 L CA -0.978 53.774 54.840 -0.146 0.000 0.882 153 L CB 0.393 42.301 42.059 -0.251 0.000 1.133 153 L HN 0.572 nan 8.230 nan 0.000 0.483 154 P HA 0.196 nan 4.420 nan 0.000 0.272 154 P C 0.229 177.538 177.300 0.014 0.000 1.240 154 P CA -0.153 62.968 63.100 0.036 0.000 0.791 154 P CB 0.569 32.300 31.700 0.053 0.000 0.978 155 G N -0.221 108.583 108.800 0.007 0.000 3.088 155 G HA2 0.028 3.989 3.960 0.001 0.000 0.217 155 G HA3 0.028 3.989 3.960 0.001 0.000 0.217 155 G C -0.004 174.903 174.900 0.013 0.000 1.159 155 G CA 0.100 45.201 45.100 0.000 0.000 0.760 155 G HN 0.390 nan 8.290 nan 0.000 0.550 156 E N 0.204 120.420 120.200 0.026 0.000 2.259 156 E HA 0.567 4.917 4.350 0.001 0.000 0.281 156 E C 1.215 177.854 176.600 0.066 0.000 1.027 156 E CA 0.108 56.532 56.400 0.040 0.000 0.838 156 E CB 1.646 31.367 29.700 0.036 0.000 1.066 156 E HN 0.020 nan 8.360 nan 0.000 0.401 157 A N 3.552 126.424 122.820 0.087 0.000 1.940 157 A HA -0.318 4.003 4.320 0.001 0.000 0.219 157 A C 1.898 179.595 177.584 0.189 0.000 1.176 157 A CA 2.038 54.170 52.037 0.159 0.000 0.631 157 A CB -0.563 18.551 19.000 0.190 0.000 0.814 157 A HN 0.706 nan 8.150 nan 0.000 0.446 158 Q N 0.245 120.121 119.800 0.126 0.000 2.170 158 Q HA -0.138 4.202 4.340 0.001 0.000 0.203 158 Q C 1.680 177.750 176.000 0.116 0.000 0.976 158 Q CA 2.071 57.940 55.803 0.110 0.000 0.858 158 Q CB -0.411 28.367 28.738 0.067 0.000 0.907 158 Q HN 0.657 nan 8.270 nan 0.000 0.433 159 K N 0.466 120.928 120.400 0.104 0.000 2.044 159 K HA 0.070 4.390 4.320 0.001 0.000 0.204 159 K C 2.152 178.840 176.600 0.146 0.000 1.049 159 K CA 1.314 57.659 56.287 0.096 0.000 0.945 159 K CB -0.152 32.388 32.500 0.066 0.000 0.724 159 K HN 0.202 nan 8.250 nan 0.000 0.440 160 I N 1.638 122.302 120.570 0.158 0.000 2.208 160 I HA -0.305 3.865 4.170 0.001 0.000 0.245 160 I C 2.216 178.527 176.117 0.323 0.000 1.097 160 I CA 1.538 62.948 61.300 0.183 0.000 1.363 160 I CB -0.357 37.677 38.000 0.057 0.000 1.051 160 I HN 0.235 nan 8.210 nan 0.000 0.413 161 D N 0.732 121.380 120.400 0.413 0.000 2.097 161 D HA -0.196 4.445 4.640 0.001 0.000 0.195 161 D C 2.420 178.907 176.300 0.311 0.000 0.989 161 D CA 1.348 55.631 54.000 0.471 0.000 0.827 161 D CB 0.064 41.055 40.800 0.319 0.000 0.966 161 D HN 0.083 nan 8.370 nan 0.000 0.456 162 R N -0.684 119.934 120.500 0.195 0.000 2.081 162 R HA -0.063 4.277 4.340 0.001 0.000 0.235 162 R C 2.453 178.854 176.300 0.168 0.000 1.131 162 R CA 1.198 57.371 56.100 0.122 0.000 0.960 162 R CB -0.183 30.171 30.300 0.089 0.000 0.856 162 R HN 0.357 nan 8.270 nan 0.000 0.436 163 M N -0.458 119.281 119.600 0.232 0.000 2.159 163 M HA -0.160 4.321 4.480 0.001 0.000 0.263 163 M C 2.102 178.643 176.300 0.401 0.000 1.063 163 M CA 1.454 56.957 55.300 0.338 0.000 1.110 163 M CB -0.040 32.792 32.600 0.387 0.000 1.374 163 M HN 0.074 nan 8.290 nan 0.000 0.411 164 M N -0.722 119.104 119.600 0.377 0.000 2.288 164 M HA -0.092 4.388 4.480 0.001 0.000 0.266 164 M C 1.888 178.430 176.300 0.403 0.000 1.072 164 M CA 1.372 56.922 55.300 0.417 0.000 1.132 164 M CB -1.053 31.826 32.600 0.465 0.000 1.386 164 M HN 0.323 nan 8.290 nan 0.000 0.432 165 E N 0.307 120.630 120.200 0.204 0.000 2.106 165 E HA -0.107 4.244 4.350 0.001 0.000 0.192 165 E C 1.956 178.557 176.600 0.002 0.000 0.984 165 E CA 1.188 57.522 56.400 -0.111 0.000 0.806 165 E CB 0.199 29.611 29.700 -0.480 0.000 0.750 165 E HN 0.431 nan 8.360 nan 0.000 0.458 166 A N 0.455 123.321 122.820 0.077 0.000 1.897 166 A HA -0.132 4.188 4.320 0.001 0.000 0.215 166 A C 1.940 179.536 177.584 0.020 0.000 1.181 166 A CA 0.956 53.021 52.037 0.046 0.000 0.620 166 A CB -0.770 18.291 19.000 0.101 0.000 0.821 166 A HN 0.491 nan 8.150 nan 0.000 0.443 167 F N 1.322 121.208 119.950 -0.107 0.000 2.095 167 F HA -0.140 4.387 4.527 0.001 0.000 0.298 167 F C 2.401 178.161 175.800 -0.068 0.000 1.104 167 F CA 1.505 59.343 58.000 -0.270 0.000 1.232 167 F CB -0.409 38.335 39.000 -0.426 0.000 0.987 167 F HN 0.232 nan 8.300 nan 0.000 0.475 168 A N -0.008 122.790 122.820 -0.036 0.000 1.930 168 A HA -0.180 4.140 4.320 0.001 0.000 0.217 168 A C 2.126 179.662 177.584 -0.081 0.000 1.175 168 A CA 1.553 53.536 52.037 -0.090 0.000 0.627 168 A CB -0.829 18.241 19.000 0.117 0.000 0.815 168 A HN 0.621 nan 8.150 nan 0.000 0.443 169 Q N -1.033 118.734 119.800 -0.056 0.000 2.061 169 Q HA -0.242 4.099 4.340 0.001 0.000 0.204 169 Q C 2.363 178.330 176.000 -0.054 0.000 0.984 169 Q CA 1.858 57.638 55.803 -0.039 0.000 0.846 169 Q CB -0.195 28.521 28.738 -0.037 0.000 0.902 169 Q HN 0.567 nan 8.270 nan 0.000 0.421 170 R N 0.056 120.502 120.500 -0.090 0.000 2.075 170 R HA -0.172 4.169 4.340 0.001 0.000 0.232 170 R C 1.972 178.265 176.300 -0.012 0.000 1.126 170 R CA 1.372 57.441 56.100 -0.052 0.000 0.963 170 R CB -0.736 29.555 30.300 -0.014 0.000 0.858 170 R HN 0.342 nan 8.270 nan 0.000 0.435 171 Y N -0.286 119.868 120.300 -0.244 0.000 2.165 171 Y HA -0.283 4.268 4.550 0.001 0.000 0.286 171 Y C 2.126 177.997 175.900 -0.048 0.000 1.155 171 Y CA 1.941 59.896 58.100 -0.241 0.000 1.164 171 Y CB -0.526 37.516 38.460 -0.697 0.000 0.978 171 Y HN 0.143 nan 8.280 nan 0.000 0.513 172 C N -0.481 118.833 119.300 0.023 0.000 2.440 172 C HA -0.123 4.338 4.460 0.001 0.000 0.278 172 C C 2.693 177.661 174.990 -0.036 0.000 1.295 172 C CA 0.916 59.967 59.018 0.055 0.000 1.738 172 C CB -1.504 26.310 27.740 0.125 0.000 1.987 172 C HN 0.689 nan 8.230 nan 0.000 0.492 173 L N 0.358 121.552 121.223 -0.049 0.000 2.109 173 L HA -0.054 4.286 4.340 0.001 0.000 0.207 173 L C 2.304 179.126 176.870 -0.080 0.000 1.086 173 L CA 1.966 56.778 54.840 -0.048 0.000 0.760 173 L CB -0.702 41.335 42.059 -0.037 0.000 0.910 173 L HN 0.372 nan 8.230 nan 0.000 0.437 174 C N -0.183 119.043 119.300 -0.124 0.000 2.464 174 C HA 0.069 4.529 4.460 0.001 0.000 0.278 174 C C 0.938 175.816 174.990 -0.187 0.000 1.375 174 C CA 0.283 59.218 59.018 -0.138 0.000 1.761 174 C CB -1.499 26.177 27.740 -0.107 0.000 1.944 174 C HN 0.580 nan 8.230 nan 0.000 0.509 175 N N 0.246 118.780 118.700 -0.277 0.000 2.765 175 N HA 0.204 4.944 4.740 0.001 0.000 0.277 175 N C -2.882 172.553 175.510 -0.126 0.000 1.750 175 N CA -0.702 52.193 53.050 -0.258 0.000 0.827 175 N CB 0.826 38.989 38.487 -0.540 0.000 1.200 175 N HN 0.328 nan 8.380 nan 0.000 0.494 176 P HA 0.111 nan 4.420 nan 0.000 0.269 176 P C 1.018 178.308 177.300 -0.016 0.000 1.209 176 P CA 0.720 63.807 63.100 -0.023 0.000 0.776 176 P CB 0.915 32.603 31.700 -0.019 0.000 0.876 177 G N 1.017 109.822 108.800 0.008 0.000 2.212 177 G HA2 -0.304 3.656 3.960 0.001 0.000 0.266 177 G HA3 -0.304 3.656 3.960 0.001 0.000 0.266 177 G C 0.848 175.723 174.900 -0.042 0.000 0.978 177 G CA 0.292 45.389 45.100 -0.004 0.000 0.632 177 G HN 0.393 nan 8.290 nan 0.000 0.537 178 V N -0.680 119.192 119.914 -0.070 0.000 2.453 178 V HA 0.283 4.403 4.120 0.001 0.000 0.247 178 V C 1.125 176.936 176.094 -0.473 0.000 1.048 178 V CA 1.706 63.854 62.300 -0.253 0.000 1.049 178 V CB -0.358 31.332 31.823 -0.222 0.000 0.672 178 V HN 0.281 nan 8.190 nan 0.000 0.457 179 F N -0.787 119.223 119.950 0.101 0.000 2.532 179 F HA 0.448 4.976 4.527 0.001 0.000 0.321 179 F C 1.033 176.870 175.800 0.061 0.000 1.089 179 F CA -0.942 57.109 58.000 0.086 0.000 0.926 179 F CB 1.804 40.871 39.000 0.112 0.000 1.168 179 F HN -0.214 nan 8.300 nan 0.000 0.459 180 Q N 0.557 120.508 119.800 0.251 0.000 2.311 180 Q HA 0.054 4.394 4.340 0.001 0.000 0.203 180 Q C -0.012 176.067 176.000 0.131 0.000 0.954 180 Q CA 0.818 56.709 55.803 0.146 0.000 0.885 180 Q CB 0.218 29.021 28.738 0.108 0.000 0.963 180 Q HN 0.621 nan 8.270 nan 0.000 0.471 181 S N -2.121 113.673 115.700 0.156 0.000 2.550 181 S HA 0.218 4.688 4.470 0.001 0.000 0.270 181 S C 0.623 175.283 174.600 0.101 0.000 1.145 181 S CA -0.298 57.967 58.200 0.107 0.000 0.852 181 S CB 1.315 64.560 63.200 0.075 0.000 1.119 181 S HN 0.166 nan 8.310 nan 0.000 0.465 182 T N -1.229 113.373 114.554 0.079 0.000 2.867 182 T HA -0.088 4.263 4.350 0.001 0.000 0.268 182 T C 0.947 175.689 174.700 0.069 0.000 1.057 182 T CA 1.683 63.820 62.100 0.062 0.000 1.136 182 T CB -0.766 68.130 68.868 0.047 0.000 0.874 182 T HN 0.562 nan 8.240 nan 0.000 0.466 183 D N 1.443 121.896 120.400 0.087 0.000 2.117 183 D HA -0.059 4.582 4.640 0.001 0.000 0.197 183 D C 2.380 178.721 176.300 0.068 0.000 0.987 183 D CA 1.609 55.701 54.000 0.153 0.000 0.829 183 D CB -0.812 40.057 40.800 0.114 0.000 0.961 183 D HN 0.413 nan 8.370 nan 0.000 0.460 184 T N -0.055 114.494 114.554 -0.008 0.000 2.684 184 T HA -0.206 4.144 4.350 0.001 0.000 0.267 184 T C 2.180 176.704 174.700 -0.293 0.000 1.036 184 T CA 1.285 63.327 62.100 -0.097 0.000 1.148 184 T CB -0.714 68.141 68.868 -0.021 0.000 0.863 184 T HN 0.286 nan 8.240 nan 0.000 0.436 185 C N 0.822 119.861 119.300 -0.435 0.000 2.432 185 C HA -0.114 4.347 4.460 0.001 0.000 0.277 185 C C 2.469 177.344 174.990 -0.191 0.000 1.249 185 C CA 0.857 59.478 59.018 -0.661 0.000 1.725 185 C CB -1.469 25.979 27.740 -0.487 0.000 2.028 185 C HN 0.666 nan 8.230 nan 0.000 0.477 186 Y N 1.540 121.760 120.300 -0.132 0.000 2.128 186 Y HA -0.115 4.436 4.550 0.001 0.000 0.284 186 Y C 2.154 178.063 175.900 0.015 0.000 1.154 186 Y CA 2.257 60.352 58.100 -0.009 0.000 1.149 186 Y CB -0.939 37.522 38.460 0.002 0.000 0.976 186 Y HN 0.199 nan 8.280 nan 0.000 0.505 187 V N 0.487 120.142 119.914 -0.432 0.000 2.343 187 V HA -0.271 3.849 4.120 0.001 0.000 0.247 187 V C 2.476 178.459 176.094 -0.184 0.000 1.051 187 V CA 1.807 63.826 62.300 -0.467 0.000 1.036 187 V CB -1.020 30.594 31.823 -0.349 0.000 0.654 187 V HN 0.506 nan 8.190 nan 0.000 0.451 188 L N 0.109 121.243 121.223 -0.148 0.000 2.046 188 L HA -0.122 4.218 4.340 0.001 0.000 0.208 188 L C 2.511 179.402 176.870 0.036 0.000 1.077 188 L CA 2.144 56.945 54.840 -0.065 0.000 0.747 188 L CB -0.700 41.288 42.059 -0.118 0.000 0.896 188 L HN 0.277 nan 8.230 nan 0.000 0.432 189 S N -1.502 114.214 115.700 0.026 0.000 2.368 189 S HA -0.242 4.229 4.470 0.001 0.000 0.225 189 S C 1.881 176.547 174.600 0.110 0.000 1.030 189 S CA 1.536 59.786 58.200 0.084 0.000 0.999 189 S CB -0.686 62.609 63.200 0.157 0.000 0.844 189 S HN 0.608 nan 8.310 nan 0.000 0.459 190 Y N 2.582 122.867 120.300 -0.025 0.000 2.224 190 Y HA -0.207 4.343 4.550 0.000 0.000 0.289 190 Y C 2.770 178.683 175.900 0.023 0.000 1.146 190 Y CA 1.507 59.597 58.100 -0.017 0.000 1.182 190 Y CB -0.430 37.954 38.460 -0.127 0.000 0.983 190 Y HN 0.387 nan 8.280 nan 0.000 0.524 191 S N -1.372 114.449 115.700 0.203 0.000 2.402 191 S HA -0.148 4.322 4.470 0.001 0.000 0.229 191 S C 1.943 176.712 174.600 0.282 0.000 1.021 191 S CA 1.341 59.670 58.200 0.216 0.000 0.974 191 S CB -1.032 62.256 63.200 0.146 0.000 0.800 191 S HN 0.217 nan 8.310 nan 0.000 0.484 192 V N 2.299 122.358 119.914 0.241 0.000 2.358 192 V HA -0.096 4.025 4.120 0.001 0.000 0.246 192 V C 2.536 178.715 176.094 0.141 0.000 1.047 192 V CA 1.436 63.846 62.300 0.183 0.000 1.035 192 V CB -0.664 31.268 31.823 0.181 0.000 0.658 192 V HN 0.489 nan 8.190 nan 0.000 0.452 193 I N -0.520 120.104 120.570 0.090 0.000 2.226 193 I HA -0.257 3.913 4.170 0.001 0.000 0.245 193 I C 2.433 178.533 176.117 -0.028 0.000 1.100 193 I CA 1.829 63.149 61.300 0.032 0.000 1.374 193 I CB -1.138 36.771 38.000 -0.151 0.000 1.057 193 I HN 0.319 nan 8.210 nan 0.000 0.413 194 M N -0.003 119.557 119.600 -0.066 0.000 2.080 194 M HA -0.244 4.236 4.480 0.001 0.000 0.260 194 M C 2.380 178.686 176.300 0.010 0.000 1.068 194 M CA 1.751 57.037 55.300 -0.023 0.000 1.109 194 M CB -0.550 32.071 32.600 0.035 0.000 1.342 194 M HN 0.187 nan 8.290 nan 0.000 0.405 195 L N 0.938 122.180 121.223 0.031 0.000 2.012 195 L HA -0.243 4.097 4.340 0.001 0.000 0.210 195 L C 2.186 178.967 176.870 -0.150 0.000 1.073 195 L CA 1.894 56.693 54.840 -0.069 0.000 0.748 195 L CB -0.932 41.003 42.059 -0.207 0.000 0.891 195 L HN 0.394 nan 8.230 nan 0.000 0.431 196 N N -1.478 117.168 118.700 -0.091 0.000 2.104 196 N HA -0.203 4.537 4.740 0.001 0.000 0.190 196 N C 1.549 177.054 175.510 -0.008 0.000 1.024 196 N CA 2.053 55.077 53.050 -0.043 0.000 0.853 196 N CB 0.028 38.573 38.487 0.097 0.000 1.008 196 N HN 0.462 nan 8.380 nan 0.000 0.424 197 T N 0.705 115.260 114.554 0.000 0.000 2.737 197 T HA -0.137 4.213 4.350 0.001 0.000 0.265 197 T C 1.490 176.166 174.700 -0.040 0.000 1.038 197 T CA 1.093 63.191 62.100 -0.003 0.000 1.144 197 T CB -0.453 68.408 68.868 -0.012 0.000 0.866 197 T HN 0.334 nan 8.240 nan 0.000 0.434 198 D N 1.093 121.455 120.400 -0.063 0.000 2.097 198 D HA -0.068 4.572 4.640 0.001 0.000 0.195 198 D C 2.146 178.361 176.300 -0.143 0.000 0.989 198 D CA 0.948 54.906 54.000 -0.069 0.000 0.827 198 D CB -0.100 40.676 40.800 -0.039 0.000 0.966 198 D HN 0.310 nan 8.370 nan 0.000 0.456 199 L N -0.725 120.326 121.223 -0.287 0.000 2.141 199 L HA -0.116 4.224 4.340 0.001 0.000 0.209 199 L C 1.592 178.111 176.870 -0.585 0.000 1.094 199 L CA 1.127 55.651 54.840 -0.526 0.000 0.763 199 L CB -0.313 41.218 42.059 -0.880 0.000 0.908 199 L HN 0.160 nan 8.230 nan 0.000 0.437 200 H N -3.134 115.893 119.070 -0.071 0.000 3.058 200 H HA 0.164 4.720 4.556 0.001 0.000 0.266 200 H C 0.385 175.690 175.328 -0.038 0.000 1.135 200 H CA -0.435 55.576 56.048 -0.061 0.000 1.174 200 H CB 0.604 30.320 29.762 -0.076 0.000 1.581 200 H HN 0.054 nan 8.280 nan 0.000 0.553 201 N N 2.390 121.114 118.700 0.041 0.000 2.419 201 N HA 0.035 4.776 4.740 0.001 0.000 0.264 201 N C -1.958 173.559 175.510 0.013 0.000 1.031 201 N CA -1.880 51.185 53.050 0.026 0.000 0.951 201 N CB 1.578 40.072 38.487 0.012 0.000 1.101 201 N HN 0.057 nan 8.380 nan 0.000 0.488 202 P HA 0.001 nan 4.420 nan 0.000 0.234 202 P C 0.417 177.719 177.300 0.003 0.000 1.167 202 P CA 0.680 63.785 63.100 0.009 0.000 0.763 202 P CB 0.392 32.099 31.700 0.011 0.000 0.835 203 N N -0.420 118.282 118.700 0.003 0.000 2.494 203 N HA 0.002 4.742 4.740 0.001 0.000 0.182 203 N C 0.149 175.658 175.510 -0.001 0.000 1.076 203 N CA 0.474 53.525 53.050 0.001 0.000 0.908 203 N CB 0.134 38.622 38.487 0.002 0.000 0.967 203 N HN 0.091 nan 8.380 nan 0.000 0.449 204 V N 1.529 121.441 119.914 -0.005 0.000 2.350 204 V HA 0.253 4.374 4.120 0.001 0.000 0.276 204 V C 1.141 177.229 176.094 -0.010 0.000 1.028 204 V CA -0.413 61.883 62.300 -0.008 0.000 0.860 204 V CB 1.777 33.590 31.823 -0.015 0.000 0.990 204 V HN 0.013 nan 8.190 nan 0.000 0.453 205 R N 1.754 122.251 120.500 -0.006 0.000 2.156 205 R HA 0.080 4.420 4.340 0.001 0.000 0.207 205 R C 0.418 176.715 176.300 -0.006 0.000 1.040 205 R CA 0.240 56.337 56.100 -0.006 0.000 1.013 205 R CB 0.263 30.562 30.300 -0.002 0.000 0.931 205 R HN 0.688 nan 8.270 nan 0.000 0.465 206 D N 2.034 122.433 120.400 -0.003 0.000 2.524 206 D HA 0.078 4.718 4.640 0.001 0.000 0.222 206 D C -0.755 175.545 176.300 0.000 0.000 1.142 206 D CA -0.080 53.920 54.000 0.000 0.000 0.973 206 D CB 0.186 40.988 40.800 0.004 0.000 1.025 206 D HN -0.144 nan 8.370 nan 0.000 0.519 207 K N 2.244 122.641 120.400 -0.005 0.000 2.237 207 K HA 0.182 4.503 4.320 0.001 0.000 0.270 207 K C 0.585 177.195 176.600 0.016 0.000 1.015 207 K CA -0.659 55.620 56.287 -0.013 0.000 0.949 207 K CB 1.354 33.829 32.500 -0.042 0.000 0.976 207 K HN 0.432 nan 8.250 nan 0.000 0.472 208 M N 2.060 121.680 119.600 0.032 0.000 2.246 208 M HA 0.063 4.543 4.480 0.001 0.000 0.350 208 M C 0.220 176.605 176.300 0.142 0.000 1.406 208 M CA 0.347 55.697 55.300 0.083 0.000 1.089 208 M CB 0.486 33.155 32.600 0.115 0.000 1.782 208 M HN 0.712 nan 8.290 nan 0.000 0.457 209 G N 3.248 112.097 108.800 0.081 0.000 2.557 209 G HA2 0.315 4.275 3.960 0.001 0.000 0.292 209 G HA3 0.315 4.275 3.960 0.001 0.000 0.292 209 G C 0.265 175.038 174.900 -0.213 0.000 1.237 209 G CA -0.869 44.243 45.100 0.021 0.000 0.978 209 G HN 0.858 nan 8.290 nan 0.000 0.498 210 L N -0.533 120.322 121.223 -0.614 0.000 2.042 210 L HA -0.067 4.273 4.340 0.001 0.000 0.210 210 L C 2.489 179.206 176.870 -0.256 0.000 1.076 210 L CA 2.037 56.398 54.840 -0.800 0.000 0.749 210 L CB -0.383 41.290 42.059 -0.643 0.000 0.893 210 L HN 0.548 nan 8.230 nan 0.000 0.432 211 E N -0.263 119.844 120.200 -0.155 0.000 2.106 211 E HA -0.186 4.164 4.350 0.001 0.000 0.192 211 E C 2.348 178.924 176.600 -0.039 0.000 0.984 211 E CA 0.924 57.278 56.400 -0.077 0.000 0.806 211 E CB -0.134 29.532 29.700 -0.057 0.000 0.750 211 E HN 0.565 nan 8.360 nan 0.000 0.458 212 R N -0.358 120.134 120.500 -0.014 0.000 2.096 212 R HA -0.112 4.228 4.340 0.001 0.000 0.235 212 R C 2.262 178.603 176.300 0.068 0.000 1.127 212 R CA 1.099 57.215 56.100 0.026 0.000 0.968 212 R CB -0.356 29.972 30.300 0.046 0.000 0.861 212 R HN 0.120 nan 8.270 nan 0.000 0.440 213 F N 1.008 120.924 119.950 -0.056 0.000 2.146 213 F HA -0.159 4.368 4.527 0.000 0.000 0.298 213 F C 1.988 177.776 175.800 -0.020 0.000 1.096 213 F CA 1.117 59.112 58.000 -0.008 0.000 1.275 213 F CB -0.291 38.739 39.000 0.049 0.000 1.008 213 F HN -0.293 nan 8.300 nan 0.000 0.480 214 V N 0.595 120.436 119.914 -0.121 0.000 2.295 214 V HA -0.296 3.825 4.120 0.001 0.000 0.246 214 V C 2.770 178.764 176.094 -0.166 0.000 1.049 214 V CA 1.851 64.039 62.300 -0.187 0.000 1.024 214 V CB -1.624 30.149 31.823 -0.084 0.000 0.648 214 V HN 0.463 nan 8.190 nan 0.000 0.447 215 A N 0.874 123.634 122.820 -0.101 0.000 1.933 215 A HA -0.241 4.079 4.320 0.001 0.000 0.218 215 A C 2.276 179.808 177.584 -0.086 0.000 1.175 215 A CA 2.238 54.230 52.037 -0.074 0.000 0.628 215 A CB -0.529 18.446 19.000 -0.042 0.000 0.814 215 A HN 0.691 nan 8.150 nan 0.000 0.444 216 M N -1.742 117.797 119.600 -0.102 0.000 2.296 216 M HA -0.004 4.476 4.480 0.001 0.000 0.265 216 M C 0.832 177.054 176.300 -0.130 0.000 1.064 216 M CA 1.776 57.023 55.300 -0.088 0.000 1.109 216 M CB -0.502 32.069 32.600 -0.048 0.000 1.396 216 M HN 0.185 nan 8.290 nan 0.000 0.430 217 N N 1.275 119.850 118.700 -0.209 0.000 2.336 217 N HA 0.122 4.863 4.740 0.001 0.000 0.189 217 N C -0.211 175.223 175.510 -0.126 0.000 1.113 217 N CA 0.057 52.988 53.050 -0.199 0.000 0.858 217 N CB 0.098 38.398 38.487 -0.312 0.000 0.970 217 N HN 0.440 nan 8.380 nan 0.000 0.471 218 R N 0.544 120.983 120.500 -0.102 0.000 2.480 218 R HA 0.058 4.399 4.340 0.001 0.000 0.303 218 R C 0.881 177.149 176.300 -0.052 0.000 0.985 218 R CA 0.706 56.766 56.100 -0.066 0.000 1.051 218 R CB -0.013 30.254 30.300 -0.054 0.000 0.935 218 R HN 0.214 nan 8.270 nan 0.000 0.410 219 G N 3.149 111.925 108.800 -0.039 0.000 2.149 219 G HA2 -0.245 3.716 3.960 0.001 0.000 0.235 219 G HA3 -0.245 3.716 3.960 0.001 0.000 0.235 219 G C 0.370 175.250 174.900 -0.033 0.000 1.018 219 G CA 0.281 45.363 45.100 -0.030 0.000 0.728 219 G HN 0.755 nan 8.290 nan 0.000 0.508 220 I N -3.129 117.417 120.570 -0.039 0.000 3.927 220 I HA 0.504 4.674 4.170 0.001 0.000 0.332 220 I C 0.648 176.753 176.117 -0.020 0.000 1.485 220 I CA -0.243 61.029 61.300 -0.045 0.000 1.131 220 I CB 0.564 38.517 38.000 -0.079 0.000 1.092 220 I HN 0.011 nan 8.210 nan 0.000 0.410 221 N N 2.340 121.041 118.700 0.002 0.000 2.380 221 N HA 0.065 4.806 4.740 0.001 0.000 0.255 221 N C -0.415 175.111 175.510 0.028 0.000 1.158 221 N CA -0.026 53.042 53.050 0.031 0.000 0.878 221 N CB -0.023 38.492 38.487 0.048 0.000 1.138 221 N HN 0.175 nan 8.380 nan 0.000 0.509 222 E N -0.017 120.192 120.200 0.015 0.000 2.596 222 E HA -0.248 4.102 4.350 0.001 0.000 0.154 222 E C 0.992 177.599 176.600 0.011 0.000 1.849 222 E CA 1.228 57.635 56.400 0.012 0.000 0.629 222 E CB -1.235 28.477 29.700 0.019 0.000 1.066 222 E HN 0.700 nan 8.360 nan 0.000 0.334 223 G N 1.105 109.907 108.800 0.003 0.000 3.206 223 G HA2 -0.324 3.637 3.960 0.001 0.000 0.217 223 G HA3 -0.324 3.637 3.960 0.001 0.000 0.217 223 G C 0.711 175.612 174.900 0.001 0.000 1.350 223 G CA 0.378 45.479 45.100 0.001 0.000 0.836 223 G HN 1.054 nan 8.290 nan 0.000 0.548 224 G N 0.757 109.563 108.800 0.010 0.000 2.614 224 G HA2 0.429 4.389 3.960 0.001 0.000 0.239 224 G HA3 0.429 4.389 3.960 0.001 0.000 0.239 224 G C -0.641 174.263 174.900 0.007 0.000 1.240 224 G CA 0.639 45.746 45.100 0.013 0.000 0.842 224 G HN 0.420 nan 8.290 nan 0.000 0.584 225 D N 0.053 120.456 120.400 0.005 0.000 2.168 225 D HA 0.365 5.005 4.640 0.001 0.000 0.246 225 D C 0.685 176.995 176.300 0.016 0.000 1.050 225 D CA -0.215 53.784 54.000 -0.001 0.000 0.857 225 D CB 1.774 42.567 40.800 -0.012 0.000 1.169 225 D HN 0.164 nan 8.370 nan 0.000 0.453 226 L N 2.327 123.564 121.223 0.024 0.000 2.464 226 L HA 0.282 4.623 4.340 0.001 0.000 0.264 226 L C -1.804 175.083 176.870 0.029 0.000 1.199 226 L CA -1.624 53.245 54.840 0.048 0.000 0.818 226 L CB -0.277 41.836 42.059 0.089 0.000 1.102 226 L HN 0.134 nan 8.230 nan 0.000 0.473 227 P HA -0.002 nan 4.420 nan 0.000 0.265 227 P C 0.252 177.569 177.300 0.028 0.000 1.193 227 P CA 0.003 63.117 63.100 0.023 0.000 0.765 227 P CB 0.610 32.322 31.700 0.021 0.000 0.823 228 E N 1.419 121.630 120.200 0.019 0.000 2.118 228 E HA -0.273 4.078 4.350 0.001 0.000 0.195 228 E C 1.508 178.133 176.600 0.041 0.000 0.992 228 E CA 1.228 57.641 56.400 0.021 0.000 0.804 228 E CB 0.046 29.751 29.700 0.008 0.000 0.741 228 E HN 0.435 nan 8.360 nan 0.000 0.458 229 E N 0.345 120.568 120.200 0.037 0.000 2.150 229 E HA -0.134 4.217 4.350 0.001 0.000 0.193 229 E C 1.903 178.542 176.600 0.066 0.000 0.985 229 E CA 0.516 56.943 56.400 0.046 0.000 0.814 229 E CB -0.164 29.555 29.700 0.032 0.000 0.752 229 E HN 0.311 nan 8.360 nan 0.000 0.466 230 L N -0.222 121.041 121.223 0.068 0.000 2.046 230 L HA -0.160 4.181 4.340 0.001 0.000 0.208 230 L C 2.022 178.981 176.870 0.148 0.000 1.077 230 L CA 1.187 56.081 54.840 0.090 0.000 0.747 230 L CB -0.108 41.998 42.059 0.078 0.000 0.896 230 L HN 0.216 nan 8.230 nan 0.000 0.432 231 L N -0.652 120.667 121.223 0.160 0.000 2.093 231 L HA -0.191 4.149 4.340 0.001 0.000 0.208 231 L C 2.785 179.851 176.870 0.326 0.000 1.085 231 L CA 1.186 56.191 54.840 0.275 0.000 0.755 231 L CB -0.605 41.551 42.059 0.162 0.000 0.904 231 L HN 0.306 nan 8.230 nan 0.000 0.435 232 R N 0.531 121.146 120.500 0.191 0.000 2.081 232 R HA -0.167 4.173 4.340 0.001 0.000 0.235 232 R C 2.067 178.470 176.300 0.171 0.000 1.131 232 R CA 1.745 57.943 56.100 0.164 0.000 0.960 232 R CB -0.068 30.284 30.300 0.087 0.000 0.856 232 R HN 0.375 nan 8.270 nan 0.000 0.436 233 N N 0.631 119.408 118.700 0.130 0.000 2.188 233 N HA -0.117 4.623 4.740 0.001 0.000 0.184 233 N C 1.828 177.384 175.510 0.077 0.000 1.018 233 N CA 1.087 54.191 53.050 0.091 0.000 0.858 233 N CB -0.189 38.341 38.487 0.071 0.000 0.989 233 N HN 0.262 nan 8.380 nan 0.000 0.426 234 L N -0.502 120.792 121.223 0.120 0.000 2.017 234 L HA -0.187 4.154 4.340 0.001 0.000 0.208 234 L C 2.311 179.142 176.870 -0.066 0.000 1.073 234 L CA 1.298 56.181 54.840 0.071 0.000 0.745 234 L CB -0.719 41.463 42.059 0.205 0.000 0.894 234 L HN 0.136 nan 8.230 nan 0.000 0.432 235 Y N 1.330 121.523 120.300 -0.178 0.000 2.128 235 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 235 Y C 2.324 178.091 175.900 -0.221 0.000 1.154 235 Y CA 1.954 59.832 58.100 -0.370 0.000 1.149 235 Y CB -0.190 38.103 38.460 -0.277 0.000 0.976 235 Y HN 0.207 nan 8.280 nan 0.000 0.505 236 D N -0.792 119.604 120.400 -0.005 0.000 2.178 236 D HA -0.173 4.468 4.640 0.001 0.000 0.202 236 D C 2.394 178.595 176.300 -0.164 0.000 0.974 236 D CA 1.413 55.369 54.000 -0.074 0.000 0.841 236 D CB -0.451 40.370 40.800 0.036 0.000 0.953 236 D HN 0.365 nan 8.370 nan 0.000 0.478 237 S N -0.113 115.501 115.700 -0.144 0.000 2.356 237 S HA -0.098 4.372 4.470 0.001 0.000 0.223 237 S C 1.930 176.390 174.600 -0.233 0.000 1.032 237 S CA 0.561 58.671 58.200 -0.150 0.000 1.005 237 S CB -0.058 63.074 63.200 -0.114 0.000 0.867 237 S HN 0.062 nan 8.310 nan 0.000 0.449 238 I N 2.007 122.382 120.570 -0.325 0.000 2.252 238 I HA -0.065 4.105 4.170 0.001 0.000 0.245 238 I C 2.678 178.651 176.117 -0.240 0.000 1.102 238 I CA 1.158 62.228 61.300 -0.383 0.000 1.385 238 I CB -1.342 36.369 38.000 -0.481 0.000 1.064 238 I HN 0.414 nan 8.210 nan 0.000 0.414 239 R N 1.322 121.586 120.500 -0.394 0.000 2.081 239 R HA -0.162 4.178 4.340 0.001 0.000 0.235 239 R C 1.663 177.920 176.300 -0.072 0.000 1.131 239 R CA 1.509 57.419 56.100 -0.317 0.000 0.960 239 R CB -0.116 29.873 30.300 -0.519 0.000 0.856 239 R HN 0.424 nan 8.270 nan 0.000 0.436 240 N N 0.312 118.938 118.700 -0.124 0.000 2.424 240 N HA -0.070 4.671 4.740 0.001 0.000 0.178 240 N C -0.281 175.156 175.510 -0.122 0.000 1.060 240 N CA 0.478 53.473 53.050 -0.092 0.000 0.901 240 N CB 0.514 38.950 38.487 -0.085 0.000 0.979 240 N HN 0.341 nan 8.380 nan 0.000 0.451 241 E N 1.112 121.212 120.200 -0.167 0.000 2.502 241 E HA 0.268 4.619 4.350 0.001 0.000 0.261 241 E C -2.800 173.617 176.600 -0.304 0.000 0.974 241 E CA -1.970 54.304 56.400 -0.210 0.000 0.795 241 E CB 1.617 31.221 29.700 -0.160 0.000 1.385 241 E HN -0.101 nan 8.360 nan 0.000 0.400 242 P HA 0.004 nan 4.420 nan 0.000 0.269 242 P C -0.498 176.658 177.300 -0.239 0.000 1.217 242 P CA -0.050 62.770 63.100 -0.466 0.000 0.783 242 P CB 0.284 31.596 31.700 -0.647 0.000 0.898 243 F N 0.756 120.657 119.950 -0.081 0.000 2.602 243 F HA 0.026 4.553 4.527 0.000 0.000 0.385 243 F C 1.622 177.400 175.800 -0.038 0.000 1.063 243 F CA 0.620 58.588 58.000 -0.054 0.000 1.233 243 F CB -0.328 38.636 39.000 -0.059 0.000 1.067 243 F HN 0.171 nan 8.300 nan 0.000 0.564 244 K N 3.635 124.171 120.400 0.227 0.000 2.185 244 K HA 0.297 4.617 4.320 0.001 0.000 0.271 244 K C -0.325 176.381 176.600 0.177 0.000 1.013 244 K CA -0.782 55.614 56.287 0.182 0.000 0.943 244 K CB 0.558 33.212 32.500 0.257 0.000 0.998 244 K HN 0.349 nan 8.250 nan 0.000 0.468 245 I N 5.754 126.384 120.570 0.100 0.000 2.587 245 I HA 0.062 4.232 4.170 0.001 0.000 0.284 245 I C -1.953 174.132 176.117 -0.054 0.000 1.134 245 I CA -2.306 58.999 61.300 0.008 0.000 1.410 245 I CB 0.031 38.024 38.000 -0.011 0.000 1.392 245 I HN 0.499 nan 8.210 nan 0.000 0.545 246 P HA 0.129 nan 4.420 nan 0.000 0.271 246 P C -0.209 176.691 177.300 -0.666 0.000 1.220 246 P CA -0.131 62.523 63.100 -0.743 0.000 0.768 246 P CB 0.689 32.000 31.700 -0.649 0.000 0.848 247 E N 2.388 122.014 120.200 -0.957 0.000 2.249 247 E HA 0.139 4.490 4.350 0.001 0.000 0.280 247 E C -0.299 176.073 176.600 -0.379 0.000 1.016 247 E CA -0.430 55.734 56.400 -0.393 0.000 0.830 247 E CB 0.843 30.514 29.700 -0.049 0.000 1.081 247 E HN 0.389 nan 8.360 nan 0.000 0.395 248 D N 2.906 123.179 120.400 -0.213 0.000 2.455 248 D HA 0.135 4.776 4.640 0.001 0.000 0.241 248 D C 0.145 176.375 176.300 -0.116 0.000 1.138 248 D CA 0.986 54.886 54.000 -0.165 0.000 0.877 248 D CB 0.544 41.283 40.800 -0.101 0.000 1.187 248 D HN 0.296 nan 8.370 nan 0.000 0.451 249 D N 0.000 120.327 120.400 -0.122 0.000 6.856 249 D HA 0.000 4.640 4.640 0.001 0.000 0.175 249 D CA 0.000 53.952 54.000 -0.079 0.000 0.868 249 D CB 0.000 40.776 40.800 -0.041 0.000 0.688 249 D HN 0.000 nan 8.370 nan 0.000 0.683