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 1u4f_1_A DATA FIRST_RESID 45 DATA SEQUENCE SRFVKKDGHC NVQFINVGEX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXKRNETLV DATA SEQUENCE FSHNAVIAMR DGKLCLMWRV GNLRKSHLVE AHVRAQLLKS RITSEGEYIP DATA SEQUENCE LDQIDINVGF DSGIDRIFLV SPITIVHEID EDSPLYDLSK QDIDNADFEI DATA SEQUENCE VVILEGMVEA TAMTTQCRSS YLANEILWGH RYEPVLFEEK HYYKVDYSRF DATA SEQUENCE HKTYEVPNTP LCSARDLAEK K 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 45 S HA 0.000 nan 4.470 nan 0.000 0.327 45 S C 0.000 174.825 174.600 0.375 0.000 1.055 45 S CA 0.000 58.317 58.200 0.195 0.000 1.107 45 S CB 0.000 63.276 63.200 0.127 0.000 0.593 46 R N 0.646 121.328 120.500 0.304 0.000 2.297 46 R HA 0.492 4.832 4.340 0.001 0.000 0.308 46 R C 0.597 177.063 176.300 0.276 0.000 1.029 46 R CA -0.545 55.713 56.100 0.262 0.000 0.929 46 R CB 0.312 30.708 30.300 0.159 0.000 1.046 46 R HN 0.179 nan 8.270 nan 0.000 0.461 47 F N 2.867 122.814 119.950 -0.005 0.000 2.186 47 F HA 0.054 4.582 4.527 0.001 0.000 0.299 47 F C 0.170 175.969 175.800 -0.002 0.000 1.090 47 F CA 0.754 58.642 58.000 -0.185 0.000 1.307 47 F CB 0.660 39.445 39.000 -0.359 0.000 1.019 47 F HN 0.234 nan 8.300 nan 0.000 0.489 48 V N 1.457 121.449 119.914 0.131 0.000 2.495 48 V HA 0.269 4.390 4.120 0.001 0.000 0.298 48 V C -0.212 175.931 176.094 0.082 0.000 1.031 48 V CA -1.256 61.101 62.300 0.094 0.000 0.871 48 V CB 1.757 33.686 31.823 0.175 0.000 0.988 48 V HN -0.083 nan 8.190 nan 0.000 0.432 49 K N 2.400 122.845 120.400 0.074 0.000 2.098 49 K HA 0.418 4.738 4.320 0.001 0.000 0.244 49 K C 0.796 177.428 176.600 0.054 0.000 1.014 49 K CA -0.864 55.464 56.287 0.068 0.000 0.917 49 K CB 0.793 33.336 32.500 0.072 0.000 1.072 49 K HN 0.378 nan 8.250 nan 0.000 0.477 50 K N 1.376 121.797 120.400 0.036 0.000 2.211 50 K HA -0.160 4.160 4.320 0.001 0.000 0.204 50 K C 1.027 177.638 176.600 0.017 0.000 1.047 50 K CA 1.605 57.905 56.287 0.022 0.000 0.935 50 K CB -0.133 32.375 32.500 0.013 0.000 0.728 50 K HN 0.668 nan 8.250 nan 0.000 0.452 51 D N -1.563 118.849 120.400 0.021 0.000 2.339 51 D HA 0.046 4.686 4.640 0.001 0.000 0.217 51 D C 1.168 177.510 176.300 0.069 0.000 1.050 51 D CA 0.825 54.835 54.000 0.017 0.000 0.856 51 D CB 0.359 41.139 40.800 -0.034 0.000 0.922 51 D HN 0.231 nan 8.370 nan 0.000 0.518 52 G N -0.280 108.573 108.800 0.088 0.000 2.259 52 G HA2 -0.243 3.718 3.960 0.001 0.000 0.217 52 G HA3 -0.243 3.718 3.960 0.001 0.000 0.217 52 G C 0.039 175.035 174.900 0.160 0.000 1.001 52 G CA -0.235 44.925 45.100 0.100 0.000 0.627 52 G HN 0.506 nan 8.290 nan 0.000 0.501 53 H N 0.433 119.516 119.070 0.020 0.000 2.690 53 H HA 0.556 5.113 4.556 0.001 0.000 0.365 53 H C 0.644 175.983 175.328 0.019 0.000 1.142 53 H CA 0.406 56.480 56.048 0.044 0.000 1.417 53 H CB 0.662 30.446 29.762 0.037 0.000 1.446 53 H HN 0.387 nan 8.280 nan 0.000 0.599 54 C N 2.546 121.872 119.300 0.043 0.000 2.329 54 C HA 0.200 4.660 4.460 0.001 0.000 0.329 54 C C 0.567 175.437 174.990 -0.200 0.000 1.275 54 C CA -1.120 57.797 59.018 -0.169 0.000 1.726 54 C CB 0.014 27.575 27.740 -0.298 0.000 2.291 54 C HN 0.721 nan 8.230 nan 0.000 0.514 55 N N 1.687 120.240 118.700 -0.244 0.000 3.178 55 N HA 0.280 5.021 4.740 0.001 0.000 0.300 55 N C -0.589 174.817 175.510 -0.174 0.000 1.242 55 N CA 0.270 53.256 53.050 -0.106 0.000 1.192 55 N CB 0.311 38.827 38.487 0.049 0.000 1.463 55 N HN 0.579 nan 8.380 nan 0.000 0.539 56 V N 0.262 120.015 119.914 -0.269 0.000 2.789 56 V HA 0.445 4.565 4.120 0.001 0.000 0.311 56 V C -1.204 174.663 176.094 -0.379 0.000 1.073 56 V CA -0.741 61.352 62.300 -0.344 0.000 0.921 56 V CB 2.386 33.876 31.823 -0.554 0.000 1.009 56 V HN 0.332 nan 8.190 nan 0.000 0.426 57 Q N 4.294 123.864 119.800 -0.384 0.000 2.353 57 Q HA 0.567 4.908 4.340 0.001 0.000 0.268 57 Q C -2.056 173.736 176.000 -0.347 0.000 1.045 57 Q CA -0.585 55.066 55.803 -0.254 0.000 0.811 57 Q CB 1.996 30.684 28.738 -0.083 0.000 1.305 57 Q HN 0.698 nan 8.270 nan 0.000 0.447 58 F N 4.341 124.343 119.950 0.086 0.000 2.436 58 F HA 0.519 5.047 4.527 0.001 0.000 0.340 58 F C 0.294 176.174 175.800 0.133 0.000 1.113 58 F CA -0.823 57.267 58.000 0.149 0.000 1.022 58 F CB 1.110 40.240 39.000 0.217 0.000 1.128 58 F HN 0.429 nan 8.300 nan 0.000 0.466 59 I N -0.549 120.211 120.570 0.318 0.000 2.892 59 I HA 0.557 4.728 4.170 0.001 0.000 0.306 59 I C -0.276 175.985 176.117 0.240 0.000 1.078 59 I CA -1.132 60.297 61.300 0.214 0.000 1.032 59 I CB 2.009 40.090 38.000 0.136 0.000 1.229 59 I HN 0.601 nan 8.210 nan 0.000 0.435 60 N N 1.833 120.629 118.700 0.160 0.000 2.740 60 N HA -0.155 4.585 4.740 0.001 0.000 0.248 60 N C 0.526 176.122 175.510 0.143 0.000 1.062 60 N CA 1.028 54.164 53.050 0.144 0.000 0.704 60 N CB -0.874 37.711 38.487 0.164 0.000 0.968 60 N HN 0.695 nan 8.380 nan 0.000 0.547 61 V N -0.881 119.078 119.914 0.076 0.000 2.788 61 V HA 0.202 4.323 4.120 0.001 0.000 0.251 61 V C 1.474 177.500 176.094 -0.113 0.000 1.068 61 V CA 2.304 64.551 62.300 -0.088 0.000 1.090 61 V CB -0.344 31.396 31.823 -0.138 0.000 0.710 61 V HN 0.895 nan 8.190 nan 0.000 0.467 62 G N 0.848 109.624 108.800 -0.040 0.000 2.627 62 G HA2 -0.160 3.800 3.960 0.001 0.000 0.214 62 G HA3 -0.160 3.800 3.960 0.001 0.000 0.214 62 G C -0.254 174.616 174.900 -0.050 0.000 1.331 62 G CA -0.050 45.028 45.100 -0.037 0.000 0.891 62 G HN 0.759 nan 8.290 nan 0.000 0.539 189 R N 1.145 121.610 120.500 -0.059 0.000 2.170 189 R HA -0.104 4.236 4.340 0.001 0.000 0.242 189 R C 1.264 177.524 176.300 -0.066 0.000 1.145 189 R CA 1.970 58.039 56.100 -0.052 0.000 0.984 189 R CB -0.217 30.061 30.300 -0.038 0.000 0.869 189 R HN 0.305 nan 8.270 nan 0.000 0.455 190 N N 0.365 119.010 118.700 -0.092 0.000 2.284 190 N HA -0.054 4.686 4.740 0.001 0.000 0.210 190 N C -0.169 175.250 175.510 -0.151 0.000 1.029 190 N CA -0.265 52.711 53.050 -0.124 0.000 1.039 190 N CB 0.112 38.499 38.487 -0.166 0.000 1.268 190 N HN -0.134 nan 8.380 nan 0.000 0.546 191 E N 1.015 121.094 120.200 -0.203 0.000 2.282 191 E HA -0.204 4.147 4.350 0.001 0.000 0.228 191 E C -0.400 176.081 176.600 -0.198 0.000 1.314 191 E CA 1.123 57.391 56.400 -0.219 0.000 0.716 191 E CB -1.906 27.695 29.700 -0.164 0.000 1.167 191 E HN 0.665 nan 8.360 nan 0.000 0.372 192 T N -4.029 110.401 114.554 -0.208 0.000 2.696 192 T HA 0.658 5.008 4.350 0.001 0.000 0.291 192 T C 0.389 174.971 174.700 -0.197 0.000 1.095 192 T CA -1.120 60.877 62.100 -0.170 0.000 1.026 192 T CB 1.166 69.966 68.868 -0.113 0.000 1.390 192 T HN 0.062 nan 8.240 nan 0.000 0.513 193 L N 1.165 122.292 121.223 -0.160 0.000 2.490 193 L HA 0.580 4.921 4.340 0.001 0.000 0.274 193 L C 0.030 176.790 176.870 -0.183 0.000 1.201 193 L CA -0.516 54.211 54.840 -0.188 0.000 0.869 193 L CB 0.714 42.675 42.059 -0.162 0.000 1.123 193 L HN 0.530 nan 8.230 nan 0.000 0.484 194 V N 4.132 123.903 119.914 -0.238 0.000 2.925 194 V HA 0.540 4.661 4.120 0.001 0.000 0.311 194 V C -1.129 174.939 176.094 -0.043 0.000 1.104 194 V CA -0.466 61.761 62.300 -0.121 0.000 0.954 194 V CB 2.340 34.043 31.823 -0.201 0.000 1.022 194 V HN 0.477 nan 8.190 nan 0.000 0.427 195 F N 3.209 123.349 119.950 0.316 0.000 2.492 195 F HA 0.603 5.131 4.527 0.001 0.000 0.327 195 F C 0.803 176.981 175.800 0.631 0.000 1.079 195 F CA -0.317 57.944 58.000 0.434 0.000 0.967 195 F CB 2.255 41.408 39.000 0.256 0.000 1.169 195 F HN 0.652 nan 8.300 nan 0.000 0.472 196 S N 1.691 117.830 115.700 0.733 0.000 2.562 196 S HA -0.034 4.437 4.470 0.001 0.000 0.281 196 S C 1.177 176.244 174.600 0.778 0.000 1.333 196 S CA -0.409 58.145 58.200 0.590 0.000 1.052 196 S CB 0.450 63.687 63.200 0.063 0.000 0.884 196 S HN 0.865 nan 8.310 nan 0.000 0.506 197 H N 3.257 122.757 119.070 0.717 0.000 2.352 197 H HA -0.036 4.521 4.556 0.001 0.000 0.299 197 H C 0.205 175.809 175.328 0.460 0.000 1.097 197 H CA 1.503 57.769 56.048 0.362 0.000 1.311 197 H CB -0.021 29.768 29.762 0.045 0.000 1.377 197 H HN 0.621 nan 8.280 nan 0.000 0.504 198 N N -0.304 118.702 118.700 0.509 0.000 2.459 198 N HA 0.451 5.191 4.740 0.001 0.000 0.288 198 N C -0.799 174.764 175.510 0.089 0.000 1.186 198 N CA -0.025 53.203 53.050 0.295 0.000 0.917 198 N CB 2.137 40.752 38.487 0.214 0.000 1.219 198 N HN 0.279 nan 8.380 nan 0.000 0.525 199 A N 0.052 122.729 122.820 -0.239 0.000 2.350 199 A HA 0.783 5.103 4.320 0.001 0.000 0.318 199 A C -0.385 177.096 177.584 -0.172 0.000 1.132 199 A CA -0.570 51.249 52.037 -0.364 0.000 0.811 199 A CB 0.964 19.510 19.000 -0.758 0.000 1.313 199 A HN 0.425 nan 8.150 nan 0.000 0.454 200 V N -1.747 118.091 119.914 -0.127 0.000 3.130 200 V HA 0.829 4.950 4.120 0.001 0.000 0.310 200 V C -0.872 175.123 176.094 -0.165 0.000 1.158 200 V CA -0.740 61.435 62.300 -0.208 0.000 1.029 200 V CB 1.662 33.239 31.823 -0.411 0.000 1.057 200 V HN 0.769 nan 8.190 nan 0.000 0.436 201 I N 1.957 122.370 120.570 -0.262 0.000 2.499 201 I HA 0.916 5.086 4.170 0.001 0.000 0.288 201 I C -0.052 175.763 176.117 -0.503 0.000 1.048 201 I CA -0.429 60.623 61.300 -0.412 0.000 1.062 201 I CB 1.833 39.435 38.000 -0.663 0.000 1.238 201 I HN 1.254 nan 8.210 nan 0.000 0.426 202 A N 6.399 128.986 122.820 -0.388 0.000 2.544 202 A HA 0.668 4.988 4.320 0.001 0.000 0.291 202 A C -1.197 176.262 177.584 -0.208 0.000 1.055 202 A CA -0.755 51.099 52.037 -0.304 0.000 0.651 202 A CB 1.536 20.396 19.000 -0.235 0.000 1.296 202 A HN 0.474 nan 8.150 nan 0.000 0.431 203 M N 0.745 120.257 119.600 -0.147 0.000 2.238 203 M HA 0.392 4.873 4.480 0.001 0.000 0.347 203 M C 0.290 176.541 176.300 -0.082 0.000 1.173 203 M CA 0.606 55.848 55.300 -0.096 0.000 1.147 203 M CB 0.263 32.828 32.600 -0.057 0.000 1.547 203 M HN 0.730 nan 8.290 nan 0.000 0.455 204 R N 2.311 122.768 120.500 -0.071 0.000 2.518 204 R HA 0.213 4.553 4.340 0.001 0.000 0.287 204 R C -1.105 175.167 176.300 -0.047 0.000 1.135 204 R CA -0.170 55.895 56.100 -0.060 0.000 0.967 204 R CB 0.813 31.071 30.300 -0.070 0.000 1.212 204 R HN 0.772 nan 8.270 nan 0.000 0.422 205 D N 3.642 124.021 120.400 -0.036 0.000 2.772 205 D HA -0.183 4.457 4.640 0.001 0.000 0.233 205 D C 0.672 176.957 176.300 -0.025 0.000 1.143 205 D CA 2.159 56.142 54.000 -0.028 0.000 0.700 205 D CB -0.997 39.784 40.800 -0.031 0.000 1.076 205 D HN 1.119 nan 8.370 nan 0.000 0.430 206 G N -0.778 108.008 108.800 -0.023 0.000 2.157 206 G HA2 -0.340 3.620 3.960 0.001 0.000 0.248 206 G HA3 -0.340 3.620 3.960 0.001 0.000 0.248 206 G C 0.177 175.066 174.900 -0.018 0.000 0.979 206 G CA 0.707 45.797 45.100 -0.017 0.000 0.650 206 G HN 0.511 nan 8.290 nan 0.000 0.529 207 K N -0.678 119.702 120.400 -0.032 0.000 2.426 207 K HA 0.671 4.991 4.320 0.001 0.000 0.251 207 K C -0.678 175.885 176.600 -0.062 0.000 0.941 207 K CA -1.193 55.073 56.287 -0.036 0.000 0.808 207 K CB 2.496 34.972 32.500 -0.040 0.000 1.265 207 K HN 0.095 nan 8.250 nan 0.000 0.432 208 L N 2.486 123.672 121.223 -0.061 0.000 2.361 208 L HA 0.208 4.549 4.340 0.001 0.000 0.278 208 L C -1.181 175.610 176.870 -0.132 0.000 1.113 208 L CA 0.292 55.066 54.840 -0.110 0.000 0.849 208 L CB 0.089 42.095 42.059 -0.089 0.000 1.155 208 L HN 0.677 nan 8.230 nan 0.000 0.452 209 C N 4.892 124.096 119.300 -0.160 0.000 2.634 209 C HA 0.559 5.019 4.460 0.001 0.000 0.313 209 C C -0.372 174.558 174.990 -0.101 0.000 1.198 209 C CA -1.148 57.789 59.018 -0.135 0.000 1.605 209 C CB 1.452 29.123 27.740 -0.115 0.000 2.196 209 C HN 0.765 nan 8.230 nan 0.000 0.486 210 L N 3.652 124.890 121.223 0.025 0.000 2.264 210 L HA 0.752 5.093 4.340 0.001 0.000 0.289 210 L C -0.514 176.470 176.870 0.189 0.000 1.044 210 L CA 0.305 55.237 54.840 0.152 0.000 0.807 210 L CB 0.213 42.492 42.059 0.366 0.000 1.192 210 L HN 0.741 nan 8.230 nan 0.000 0.425 211 M N 5.064 124.762 119.600 0.164 0.000 2.572 211 M HA 0.608 5.089 4.480 0.001 0.000 0.299 211 M C -1.612 174.913 176.300 0.376 0.000 1.205 211 M CA -0.398 54.963 55.300 0.102 0.000 0.876 211 M CB 2.228 34.849 32.600 0.035 0.000 1.728 211 M HN 0.739 nan 8.290 nan 0.000 0.458 212 W N -0.309 121.053 121.300 0.104 0.000 3.137 212 W HA 0.789 5.450 4.660 0.001 0.000 0.324 212 W C -1.760 174.693 176.519 -0.109 0.000 1.253 212 W CA -0.938 56.435 57.345 0.047 0.000 1.183 212 W CB 1.028 30.484 29.460 -0.006 0.000 1.424 212 W HN 0.570 nan 8.180 nan 0.000 0.566 213 R N 1.602 122.015 120.500 -0.145 0.000 2.474 213 R HA 0.753 5.094 4.340 0.001 0.000 0.295 213 R C -1.550 174.798 176.300 0.079 0.000 0.980 213 R CA -0.868 55.012 56.100 -0.366 0.000 0.934 213 R CB 2.019 31.684 30.300 -1.059 0.000 1.101 213 R HN 0.638 nan 8.270 nan 0.000 0.469 214 V N 2.758 122.699 119.914 0.044 0.000 2.789 214 V HA 0.904 5.024 4.120 0.001 0.000 0.311 214 V C -0.938 175.261 176.094 0.176 0.000 1.073 214 V CA -0.201 62.139 62.300 0.066 0.000 0.921 214 V CB 1.947 33.715 31.823 -0.092 0.000 1.009 214 V HN 0.916 nan 8.190 nan 0.000 0.426 215 G N 3.192 112.071 108.800 0.131 0.000 2.696 215 G HA2 0.418 4.378 3.960 0.001 0.000 0.295 215 G HA3 0.418 4.378 3.960 0.001 0.000 0.295 215 G C -1.632 173.199 174.900 -0.116 0.000 1.398 215 G CA -0.795 44.356 45.100 0.086 0.000 0.920 215 G HN 0.915 nan 8.290 nan 0.000 0.492 216 N N 1.781 120.418 118.700 -0.105 0.000 2.621 216 N HA 0.237 4.978 4.740 0.001 0.000 0.237 216 N C 0.958 176.264 175.510 -0.339 0.000 0.997 216 N CA -0.670 52.250 53.050 -0.216 0.000 0.918 216 N CB 0.900 39.267 38.487 -0.200 0.000 1.122 216 N HN 0.321 nan 8.380 nan 0.000 0.510 217 L N 1.665 122.613 121.223 -0.458 0.000 2.291 217 L HA 0.006 4.347 4.340 0.001 0.000 0.214 217 L C 1.758 178.315 176.870 -0.521 0.000 1.120 217 L CA 0.575 55.020 54.840 -0.657 0.000 0.799 217 L CB -0.308 41.372 42.059 -0.632 0.000 0.925 217 L HN 0.561 nan 8.230 nan 0.000 0.446 218 R N 0.556 120.827 120.500 -0.381 0.000 3.073 218 R HA -0.066 4.274 4.340 0.001 0.000 0.290 218 R C 0.937 177.025 176.300 -0.354 0.000 1.130 218 R CA 0.883 56.802 56.100 -0.300 0.000 1.186 218 R CB 0.370 30.539 30.300 -0.219 0.000 1.166 218 R HN -0.040 nan 8.270 nan 0.000 0.563 219 K N -0.790 119.459 120.400 -0.253 0.000 2.380 219 K HA 0.138 4.458 4.320 0.001 0.000 0.198 219 K C -0.162 176.321 176.600 -0.194 0.000 1.070 219 K CA 0.071 56.221 56.287 -0.229 0.000 1.040 219 K CB 0.936 33.355 32.500 -0.136 0.000 0.903 219 K HN 0.590 nan 8.250 nan 0.000 0.549 220 S N -0.055 115.541 115.700 -0.173 0.000 2.687 220 S HA 0.291 4.762 4.470 0.001 0.000 0.283 220 S C -0.142 174.341 174.600 -0.195 0.000 1.170 220 S CA -0.929 57.196 58.200 -0.124 0.000 1.008 220 S CB 0.799 63.968 63.200 -0.051 0.000 1.026 220 S HN 0.064 nan 8.310 nan 0.000 0.541 221 H N 0.212 119.250 119.070 -0.054 0.000 2.629 221 H HA 0.320 4.876 4.556 0.001 0.000 0.357 221 H C -0.682 174.632 175.328 -0.022 0.000 1.121 221 H CA -0.213 55.812 56.048 -0.038 0.000 1.406 221 H CB 1.227 30.994 29.762 0.007 0.000 1.456 221 H HN 0.419 nan 8.280 nan 0.000 0.579 222 L N 4.501 125.761 121.223 0.061 0.000 2.262 222 L HA 0.178 4.518 4.340 0.001 0.000 0.288 222 L C -0.723 176.213 176.870 0.109 0.000 1.035 222 L CA -0.439 54.430 54.840 0.047 0.000 0.820 222 L CB 0.540 42.595 42.059 -0.007 0.000 1.204 222 L HN 0.245 nan 8.230 nan 0.000 0.424 223 V N 5.241 125.218 119.914 0.106 0.000 2.583 223 V HA 0.215 4.335 4.120 0.001 0.000 0.287 223 V C 0.483 176.648 176.094 0.118 0.000 1.051 223 V CA -0.584 61.786 62.300 0.117 0.000 1.010 223 V CB 0.731 32.609 31.823 0.093 0.000 0.988 223 V HN 0.893 nan 8.190 nan 0.000 0.478 224 E N 0.960 121.239 120.200 0.133 0.000 2.252 224 E HA -0.232 4.119 4.350 0.001 0.000 0.218 224 E C 0.315 177.043 176.600 0.215 0.000 1.253 224 E CA 0.432 56.922 56.400 0.150 0.000 0.705 224 E CB -0.937 28.838 29.700 0.125 0.000 1.172 224 E HN 0.923 nan 8.360 nan 0.000 0.369 225 A N 2.312 125.241 122.820 0.182 0.000 2.354 225 A HA 0.503 4.823 4.320 0.001 0.000 0.269 225 A C 0.201 177.925 177.584 0.233 0.000 1.109 225 A CA -0.069 52.058 52.037 0.150 0.000 0.800 225 A CB 0.432 19.484 19.000 0.086 0.000 1.045 225 A HN 0.466 nan 8.150 nan 0.000 0.489 226 H N -0.612 118.517 119.070 0.098 0.000 3.079 226 H HA 0.577 5.133 4.556 0.001 0.000 0.356 226 H C -1.360 174.054 175.328 0.144 0.000 1.221 226 H CA -0.509 55.608 56.048 0.116 0.000 1.185 226 H CB 0.435 30.271 29.762 0.123 0.000 1.882 226 H HN 0.806 nan 8.280 nan 0.000 0.543 227 V N 0.715 120.748 119.914 0.198 0.000 2.881 227 V HA 0.830 4.951 4.120 0.001 0.000 0.316 227 V C -0.005 176.247 176.094 0.264 0.000 1.070 227 V CA -0.972 61.455 62.300 0.211 0.000 0.976 227 V CB 2.044 34.023 31.823 0.261 0.000 1.038 227 V HN 0.866 nan 8.190 nan 0.000 0.446 228 R N 1.014 121.668 120.500 0.258 0.000 2.764 228 R HA 0.908 5.249 4.340 0.001 0.000 0.270 228 R C -1.171 175.246 176.300 0.193 0.000 1.014 228 R CA -0.435 55.791 56.100 0.210 0.000 0.904 228 R CB 2.469 32.854 30.300 0.141 0.000 1.236 228 R HN 1.208 nan 8.270 nan 0.000 0.466 229 A N 1.269 124.158 122.820 0.115 0.000 2.604 229 A HA 0.569 4.890 4.320 0.001 0.000 0.295 229 A C -1.772 175.779 177.584 -0.056 0.000 1.067 229 A CA -0.649 51.393 52.037 0.008 0.000 0.683 229 A CB 2.355 21.390 19.000 0.057 0.000 1.281 229 A HN 0.576 nan 8.150 nan 0.000 0.407 230 Q N 0.263 119.996 119.800 -0.111 0.000 2.309 230 Q HA 0.469 4.809 4.340 0.001 0.000 0.273 230 Q C -1.634 174.297 176.000 -0.115 0.000 1.040 230 Q CA -0.571 55.169 55.803 -0.104 0.000 0.834 230 Q CB 2.913 31.602 28.738 -0.082 0.000 1.345 230 Q HN 0.745 nan 8.270 nan 0.000 0.414 231 L N 3.818 124.971 121.223 -0.116 0.000 2.260 231 L HA 0.459 4.800 4.340 0.001 0.000 0.289 231 L C -1.324 175.511 176.870 -0.058 0.000 1.057 231 L CA -0.414 54.361 54.840 -0.107 0.000 0.811 231 L CB 0.396 42.340 42.059 -0.193 0.000 1.184 231 L HN 0.505 nan 8.230 nan 0.000 0.429 232 L N 5.671 126.888 121.223 -0.011 0.000 2.289 232 L HA 0.576 4.917 4.340 0.001 0.000 0.285 232 L C -0.440 176.455 176.870 0.041 0.000 1.049 232 L CA -0.536 54.303 54.840 -0.002 0.000 0.804 232 L CB 1.359 43.413 42.059 -0.009 0.000 1.195 232 L HN 0.528 nan 8.230 nan 0.000 0.428 233 K N 1.407 121.820 120.400 0.022 0.000 2.592 233 K HA 0.289 4.609 4.320 0.001 0.000 0.259 233 K C -1.172 175.440 176.600 0.020 0.000 0.937 233 K CA -0.314 56.003 56.287 0.050 0.000 0.874 233 K CB 1.573 34.113 32.500 0.066 0.000 1.339 233 K HN 0.519 nan 8.250 nan 0.000 0.425 234 S N 3.328 119.054 115.700 0.043 0.000 2.576 234 S HA 0.592 5.062 4.470 0.001 0.000 0.276 234 S C -0.331 174.299 174.600 0.049 0.000 1.339 234 S CA -0.550 57.672 58.200 0.036 0.000 1.039 234 S CB 0.460 63.751 63.200 0.151 0.000 0.902 234 S HN 0.678 nan 8.310 nan 0.000 0.516 235 R N -0.040 120.469 120.500 0.015 0.000 2.716 235 R HA 0.696 5.036 4.340 0.001 0.000 0.271 235 R C -2.159 174.178 176.300 0.061 0.000 1.028 235 R CA -0.907 55.219 56.100 0.044 0.000 0.883 235 R CB 0.631 30.937 30.300 0.011 0.000 1.250 235 R HN 0.449 nan 8.270 nan 0.000 0.465 236 I N 0.793 121.409 120.570 0.075 0.000 2.465 236 I HA 0.313 4.483 4.170 0.001 0.000 0.291 236 I C 0.344 176.486 176.117 0.043 0.000 1.014 236 I CA -0.539 60.811 61.300 0.083 0.000 1.093 236 I CB 2.179 40.238 38.000 0.098 0.000 1.267 236 I HN 0.719 nan 8.210 nan 0.000 0.431 237 T N 2.060 116.634 114.554 0.032 0.000 2.847 237 T HA 0.163 4.514 4.350 0.001 0.000 0.279 237 T C 1.405 176.119 174.700 0.023 0.000 0.984 237 T CA 0.140 62.251 62.100 0.019 0.000 0.988 237 T CB 0.860 69.734 68.868 0.009 0.000 1.040 237 T HN 0.775 nan 8.240 nan 0.000 0.528 238 S N 1.365 117.075 115.700 0.017 0.000 2.419 238 S HA -0.097 4.373 4.470 0.001 0.000 0.233 238 S C 1.528 176.138 174.600 0.017 0.000 1.016 238 S CA 1.117 59.327 58.200 0.017 0.000 0.974 238 S CB -0.504 62.703 63.200 0.013 0.000 0.786 238 S HN 0.764 nan 8.310 nan 0.000 0.492 239 E N 1.383 121.593 120.200 0.016 0.000 2.338 239 E HA 0.233 4.583 4.350 0.001 0.000 0.197 239 E C 1.565 178.179 176.600 0.022 0.000 1.007 239 E CA 0.758 57.167 56.400 0.016 0.000 0.849 239 E CB -0.693 29.015 29.700 0.013 0.000 0.774 239 E HN 0.733 nan 8.360 nan 0.000 0.506 240 G N 0.705 109.523 108.800 0.030 0.000 2.176 240 G HA2 -0.333 3.628 3.960 0.001 0.000 0.232 240 G HA3 -0.333 3.628 3.960 0.001 0.000 0.232 240 G C 0.059 174.995 174.900 0.059 0.000 0.986 240 G CA 0.136 45.260 45.100 0.040 0.000 0.643 240 G HN 0.336 nan 8.290 nan 0.000 0.522 241 E N 0.239 120.470 120.200 0.052 0.000 2.324 241 E HA 0.406 4.756 4.350 0.001 0.000 0.271 241 E C -0.314 176.344 176.600 0.096 0.000 1.028 241 E CA -0.886 55.551 56.400 0.061 0.000 0.890 241 E CB 0.224 29.938 29.700 0.024 0.000 1.004 241 E HN 0.365 nan 8.360 nan 0.000 0.431 242 Y N 5.797 126.097 120.300 0.000 0.000 2.313 242 Y HA 0.374 4.925 4.550 0.000 0.000 0.332 242 Y C -0.854 175.045 175.900 -0.001 0.000 1.071 242 Y CA -0.736 57.364 58.100 0.000 0.000 1.169 242 Y CB 0.539 38.999 38.460 0.000 0.000 1.192 242 Y HN 0.381 nan 8.280 nan 0.000 0.487 243 I N 10.007 130.170 120.570 -0.678 0.000 2.411 243 I HA 0.264 4.434 4.170 0.001 0.000 0.284 243 I C -1.874 173.716 176.117 -0.878 0.000 1.012 243 I CA -2.164 58.750 61.300 -0.643 0.000 1.119 243 I CB 1.720 39.556 38.000 -0.273 0.000 1.261 243 I HN 0.523 nan 8.210 nan 0.000 0.448 244 P HA -0.176 nan 4.420 nan 0.000 0.210 244 P C 0.212 177.407 177.300 -0.174 0.000 1.151 244 P CA 1.566 64.406 63.100 -0.434 0.000 0.949 244 P CB 0.233 31.823 31.700 -0.183 0.000 0.786 245 L N -2.015 119.126 121.223 -0.136 0.000 2.470 245 L HA 0.266 4.607 4.340 0.001 0.000 0.256 245 L C -0.403 176.422 176.870 -0.076 0.000 1.357 245 L CA -0.783 54.015 54.840 -0.070 0.000 0.902 245 L CB 0.832 42.870 42.059 -0.036 0.000 1.121 245 L HN -0.124 nan 8.230 nan 0.000 0.507 246 D N 1.974 122.322 120.400 -0.086 0.000 2.533 246 D HA -0.036 4.605 4.640 0.001 0.000 0.236 246 D C -0.057 176.209 176.300 -0.057 0.000 1.137 246 D CA 0.913 54.868 54.000 -0.074 0.000 0.867 246 D CB 0.782 41.542 40.800 -0.068 0.000 1.170 246 D HN 0.345 nan 8.370 nan 0.000 0.474 247 Q N 3.409 123.174 119.800 -0.058 0.000 2.430 247 Q HA 0.286 4.626 4.340 0.001 0.000 0.245 247 Q C -0.475 175.489 176.000 -0.060 0.000 1.021 247 Q CA -0.662 55.107 55.803 -0.058 0.000 0.867 247 Q CB 1.200 29.904 28.738 -0.056 0.000 1.210 247 Q HN 0.421 nan 8.270 nan 0.000 0.487 248 I N 2.386 122.917 120.570 -0.065 0.000 2.304 248 I HA 0.083 4.254 4.170 0.001 0.000 0.291 248 I C 0.571 176.641 176.117 -0.079 0.000 1.018 248 I CA -0.390 60.869 61.300 -0.067 0.000 1.260 248 I CB 0.879 38.838 38.000 -0.069 0.000 1.390 248 I HN 0.613 nan 8.210 nan 0.000 0.475 249 D N 7.243 127.600 120.400 -0.071 0.000 2.443 249 D HA 0.086 4.727 4.640 0.001 0.000 0.239 249 D C -0.524 175.726 176.300 -0.082 0.000 1.136 249 D CA 0.188 54.145 54.000 -0.072 0.000 0.879 249 D CB 1.101 41.858 40.800 -0.071 0.000 1.195 249 D HN 0.351 nan 8.370 nan 0.000 0.443 250 I N 3.845 124.355 120.570 -0.100 0.000 2.354 250 I HA 0.054 4.225 4.170 0.001 0.000 0.286 250 I C 0.617 176.702 176.117 -0.054 0.000 1.007 250 I CA -0.759 60.414 61.300 -0.211 0.000 1.167 250 I CB 1.174 38.998 38.000 -0.293 0.000 1.320 250 I HN 0.318 nan 8.210 nan 0.000 0.458 251 N N 6.311 125.049 118.700 0.063 0.000 2.438 251 N HA 0.036 4.777 4.740 0.001 0.000 0.267 251 N C 0.181 175.864 175.510 0.290 0.000 1.222 251 N CA 0.239 53.413 53.050 0.207 0.000 0.930 251 N CB 1.226 39.849 38.487 0.226 0.000 1.083 251 N HN 0.477 nan 8.380 nan 0.000 0.476 252 V N 0.804 120.849 119.914 0.220 0.000 2.909 252 V HA 0.520 4.640 4.120 0.001 0.000 0.362 252 V C 1.063 177.239 176.094 0.137 0.000 1.356 252 V CA 0.069 62.475 62.300 0.177 0.000 1.195 252 V CB 0.127 32.054 31.823 0.173 0.000 1.256 252 V HN 0.702 nan 8.190 nan 0.000 0.567 253 G N 0.388 109.278 108.800 0.151 0.000 2.192 253 G HA2 -0.318 3.643 3.960 0.001 0.000 0.193 253 G HA3 -0.318 3.643 3.960 0.001 0.000 0.193 253 G C 0.363 175.346 174.900 0.137 0.000 0.999 253 G CA 0.263 45.431 45.100 0.114 0.000 0.659 253 G HN 0.604 nan 8.290 nan 0.000 0.503 254 F N 2.274 122.257 119.950 0.055 0.000 2.087 254 F HA -0.090 4.438 4.527 0.001 0.000 0.299 254 F C 2.133 177.947 175.800 0.023 0.000 1.100 254 F CA 2.598 60.623 58.000 0.042 0.000 1.226 254 F CB 0.033 39.061 39.000 0.046 0.000 0.983 254 F HN 0.177 nan 8.300 nan 0.000 0.479 255 D N -0.407 120.056 120.400 0.105 0.000 2.182 255 D HA -0.153 4.487 4.640 0.001 0.000 0.201 255 D C 2.343 178.582 176.300 -0.102 0.000 0.986 255 D CA 1.714 55.711 54.000 -0.005 0.000 0.847 255 D CB -0.449 40.404 40.800 0.088 0.000 0.942 255 D HN 0.472 nan 8.370 nan 0.000 0.467 256 S N -1.864 113.792 115.700 -0.075 0.000 2.523 256 S HA 0.377 4.847 4.470 0.001 0.000 0.217 256 S C 1.697 176.237 174.600 -0.101 0.000 0.996 256 S CA 0.483 58.638 58.200 -0.075 0.000 0.921 256 S CB 1.068 64.247 63.200 -0.035 0.000 0.829 256 S HN 0.279 nan 8.310 nan 0.000 0.495 257 G N 2.628 111.345 108.800 -0.138 0.000 2.176 257 G HA2 -0.270 3.691 3.960 0.001 0.000 0.253 257 G HA3 -0.270 3.691 3.960 0.001 0.000 0.253 257 G C 0.549 175.424 174.900 -0.042 0.000 0.979 257 G CA 0.178 45.199 45.100 -0.131 0.000 0.641 257 G HN 1.001 nan 8.290 nan 0.000 0.530 258 I N -0.674 119.888 120.570 -0.014 0.000 3.680 258 I HA 0.185 4.355 4.170 0.001 0.000 0.306 258 I C 1.665 177.811 176.117 0.049 0.000 1.260 258 I CA 0.883 62.191 61.300 0.013 0.000 1.201 258 I CB -0.236 37.766 38.000 0.003 0.000 1.009 258 I HN 0.178 nan 8.210 nan 0.000 0.467 259 D N 1.575 122.024 120.400 0.083 0.000 2.347 259 D HA -0.085 4.556 4.640 0.001 0.000 0.213 259 D C 0.674 177.076 176.300 0.171 0.000 0.985 259 D CA 0.076 54.167 54.000 0.151 0.000 0.879 259 D CB -0.005 40.939 40.800 0.240 0.000 0.919 259 D HN 0.458 nan 8.370 nan 0.000 0.526 260 R N 1.085 121.660 120.500 0.125 0.000 2.254 260 R HA 0.528 4.868 4.340 0.001 0.000 0.318 260 R C 0.271 176.643 176.300 0.122 0.000 1.031 260 R CA -0.431 55.754 56.100 0.142 0.000 0.905 260 R CB 1.486 31.838 30.300 0.086 0.000 1.050 260 R HN 0.239 nan 8.270 nan 0.000 0.456 261 I N -1.102 119.553 120.570 0.142 0.000 2.846 261 I HA 0.543 4.714 4.170 0.001 0.000 0.307 261 I C -0.981 175.261 176.117 0.208 0.000 1.053 261 I CA -1.089 60.293 61.300 0.136 0.000 1.050 261 I CB 1.817 39.866 38.000 0.083 0.000 1.239 261 I HN 0.371 nan 8.210 nan 0.000 0.439 262 F N 5.865 125.840 119.950 0.043 0.000 2.311 262 F HA 0.530 5.058 4.527 0.001 0.000 0.371 262 F C -1.278 174.567 175.800 0.075 0.000 1.083 262 F CA -1.051 56.992 58.000 0.071 0.000 1.113 262 F CB 0.925 39.962 39.000 0.061 0.000 1.349 262 F HN 0.423 nan 8.300 nan 0.000 0.470 263 L N 7.564 128.658 121.223 -0.214 0.000 2.259 263 L HA 0.380 4.720 4.340 0.001 0.000 0.288 263 L C -0.430 176.254 176.870 -0.309 0.000 1.051 263 L CA -0.209 54.503 54.840 -0.212 0.000 0.824 263 L CB 1.130 43.126 42.059 -0.106 0.000 1.206 263 L HN 0.637 nan 8.230 nan 0.000 0.429 264 V N 2.042 121.813 119.914 -0.238 0.000 3.054 264 V HA 0.151 4.271 4.120 0.001 0.000 0.227 264 V C 0.676 176.873 176.094 0.170 0.000 1.252 264 V CA 0.212 62.466 62.300 -0.077 0.000 1.279 264 V CB 1.145 33.004 31.823 0.060 0.000 1.118 264 V HN 0.656 nan 8.190 nan 0.000 0.504 265 S N 0.442 116.229 115.700 0.145 0.000 2.608 265 S HA 0.529 4.999 4.470 0.001 0.000 0.291 265 S C -2.746 171.874 174.600 0.033 0.000 1.146 265 S CA -1.479 56.799 58.200 0.129 0.000 1.043 265 S CB 1.427 64.647 63.200 0.033 0.000 1.037 265 S HN 0.113 nan 8.310 nan 0.000 0.520 266 P HA 0.093 nan 4.420 nan 0.000 0.261 266 P C -0.894 176.377 177.300 -0.049 0.000 1.173 266 P CA 0.178 63.318 63.100 0.068 0.000 0.760 266 P CB 0.132 31.917 31.700 0.143 0.000 0.783 267 I N 2.707 123.241 120.570 -0.060 0.000 2.525 267 I HA 0.232 4.402 4.170 0.001 0.000 0.301 267 I C 0.567 176.577 176.117 -0.178 0.000 0.992 267 I CA -0.252 60.980 61.300 -0.113 0.000 1.162 267 I CB 1.535 39.483 38.000 -0.086 0.000 1.332 267 I HN 0.159 nan 8.210 nan 0.000 0.458 268 T N 6.639 121.076 114.554 -0.196 0.000 2.733 268 T HA 0.541 4.892 4.350 0.001 0.000 0.294 268 T C 0.313 174.845 174.700 -0.280 0.000 0.956 268 T CA -0.262 61.690 62.100 -0.248 0.000 0.987 268 T CB 0.463 69.238 68.868 -0.155 0.000 0.920 268 T HN 0.221 nan 8.240 nan 0.000 0.470 269 I N 3.647 123.935 120.570 -0.470 0.000 2.371 269 I HA 0.316 4.487 4.170 0.001 0.000 0.290 269 I C -0.129 175.575 176.117 -0.689 0.000 1.028 269 I CA -0.591 60.322 61.300 -0.645 0.000 1.345 269 I CB 1.009 38.358 38.000 -1.085 0.000 1.407 269 I HN 0.244 nan 8.210 nan 0.000 0.501 270 V N 5.971 125.642 119.914 -0.405 0.000 2.495 270 V HA 0.314 4.435 4.120 0.001 0.000 0.298 270 V C -0.228 175.797 176.094 -0.115 0.000 1.031 270 V CA -0.654 61.499 62.300 -0.246 0.000 0.871 270 V CB 1.573 33.309 31.823 -0.144 0.000 0.988 270 V HN 0.686 nan 8.190 nan 0.000 0.432 271 H N 3.927 122.928 119.070 -0.116 0.000 2.708 271 H HA 0.422 4.979 4.556 0.001 0.000 0.320 271 H C -0.629 174.706 175.328 0.011 0.000 0.991 271 H CA -0.611 55.441 56.048 0.007 0.000 1.243 271 H CB 1.293 31.145 29.762 0.150 0.000 1.446 271 H HN 0.753 nan 8.280 nan 0.000 0.502 272 E N 5.633 125.609 120.200 -0.373 0.000 2.257 272 E HA 0.076 4.426 4.350 0.001 0.000 0.278 272 E C 0.355 176.618 176.600 -0.561 0.000 1.049 272 E CA -0.497 55.697 56.400 -0.345 0.000 0.876 272 E CB 1.105 30.705 29.700 -0.166 0.000 1.035 272 E HN 0.484 nan 8.360 nan 0.000 0.419 273 I N 4.911 125.268 120.570 -0.356 0.000 2.268 273 I HA 0.008 4.178 4.170 0.001 0.000 0.298 273 I C 0.256 176.394 176.117 0.035 0.000 1.185 273 I CA -0.007 61.189 61.300 -0.172 0.000 1.548 273 I CB -1.731 36.263 38.000 -0.011 0.000 1.492 273 I HN 0.487 nan 8.210 nan 0.000 0.711 274 D N 2.820 123.196 120.400 -0.041 0.000 2.539 274 D HA 0.136 4.777 4.640 0.001 0.000 0.276 274 D C 1.225 177.281 176.300 -0.406 0.000 1.206 274 D CA -0.610 53.349 54.000 -0.068 0.000 1.081 274 D CB 0.447 41.187 40.800 -0.100 0.000 1.142 274 D HN 0.404 nan 8.370 nan 0.000 0.595 275 E N -0.813 118.936 120.200 -0.753 0.000 2.219 275 E HA -0.266 4.084 4.350 0.001 0.000 0.198 275 E C 0.514 176.756 176.600 -0.596 0.000 0.998 275 E CA 1.333 57.005 56.400 -1.214 0.000 0.818 275 E CB -0.360 28.967 29.700 -0.622 0.000 0.741 275 E HN 0.356 nan 8.360 nan 0.000 0.477 276 D N 0.735 120.961 120.400 -0.291 0.000 2.349 276 D HA 0.009 4.650 4.640 0.001 0.000 0.215 276 D C 0.308 176.590 176.300 -0.029 0.000 1.016 276 D CA 0.310 54.237 54.000 -0.123 0.000 0.870 276 D CB 0.337 41.102 40.800 -0.059 0.000 0.917 276 D HN 0.086 nan 8.370 nan 0.000 0.524 277 S N 1.837 117.539 115.700 0.003 0.000 2.548 277 S HA 0.118 4.588 4.470 0.001 0.000 0.277 277 S C -1.497 173.184 174.600 0.135 0.000 1.315 277 S CA -1.221 57.074 58.200 0.159 0.000 1.050 277 S CB 1.442 64.782 63.200 0.234 0.000 0.918 277 S HN -0.085 nan 8.310 nan 0.000 0.497 278 P HA 0.029 nan 4.420 nan 0.000 0.242 278 P C 0.563 177.877 177.300 0.024 0.000 1.197 278 P CA 0.668 63.784 63.100 0.026 0.000 0.765 278 P CB 0.009 31.678 31.700 -0.052 0.000 0.936 279 L N -2.938 118.341 121.223 0.094 0.000 2.693 279 L HA 0.182 4.523 4.340 0.001 0.000 0.235 279 L C 2.206 179.180 176.870 0.173 0.000 1.127 279 L CA -0.324 54.568 54.840 0.088 0.000 0.914 279 L CB -0.649 41.469 42.059 0.098 0.000 1.193 279 L HN -0.187 nan 8.230 nan 0.000 0.502 280 Y N 1.768 122.101 120.300 0.054 0.000 2.228 280 Y HA -0.299 4.251 4.550 0.001 0.000 0.285 280 Y C 1.565 177.502 175.900 0.061 0.000 1.178 280 Y CA 1.674 59.804 58.100 0.050 0.000 1.202 280 Y CB 0.003 38.484 38.460 0.034 0.000 0.974 280 Y HN 0.243 nan 8.280 nan 0.000 0.527 281 D N -0.074 120.351 120.400 0.042 0.000 2.388 281 D HA 0.173 4.814 4.640 0.001 0.000 0.221 281 D C -0.423 175.883 176.300 0.010 0.000 1.133 281 D CA 0.179 54.150 54.000 -0.048 0.000 0.831 281 D CB 0.029 40.836 40.800 0.013 0.000 0.962 281 D HN 0.235 nan 8.370 nan 0.000 0.502 282 L N 1.210 122.476 121.223 0.073 0.000 2.282 282 L HA 0.269 4.610 4.340 0.001 0.000 0.288 282 L C 0.871 177.846 176.870 0.175 0.000 1.033 282 L CA -0.438 54.478 54.840 0.125 0.000 0.807 282 L CB 1.589 43.764 42.059 0.193 0.000 1.209 282 L HN -0.111 nan 8.230 nan 0.000 0.423 283 S N 1.893 117.603 115.700 0.017 0.000 2.767 283 S HA 0.329 4.800 4.470 0.001 0.000 0.300 283 S C 0.823 175.004 174.600 -0.699 0.000 1.123 283 S CA -0.790 57.282 58.200 -0.214 0.000 0.992 283 S CB 1.791 64.870 63.200 -0.202 0.000 1.138 283 S HN 0.676 nan 8.310 nan 0.000 0.550 284 K N 0.112 119.596 120.400 -1.527 0.000 2.063 284 K HA -0.215 4.106 4.320 0.001 0.000 0.208 284 K C 2.217 178.476 176.600 -0.568 0.000 1.048 284 K CA 1.711 57.096 56.287 -1.504 0.000 0.928 284 K CB -0.407 31.121 32.500 -1.619 0.000 0.713 284 K HN 0.760 nan 8.250 nan 0.000 0.442 285 Q N 0.306 119.860 119.800 -0.409 0.000 2.084 285 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 285 Q C 1.466 177.384 176.000 -0.136 0.000 0.978 285 Q CA 1.867 57.541 55.803 -0.215 0.000 0.844 285 Q CB 0.056 28.695 28.738 -0.165 0.000 0.898 285 Q HN 0.390 nan 8.270 nan 0.000 0.426 286 D N 0.551 120.880 120.400 -0.118 0.000 2.104 286 D HA -0.170 4.470 4.640 0.001 0.000 0.194 286 D C 1.889 178.204 176.300 0.026 0.000 0.994 286 D CA 0.951 54.937 54.000 -0.025 0.000 0.830 286 D CB -0.104 40.704 40.800 0.013 0.000 0.959 286 D HN 0.318 nan 8.370 nan 0.000 0.452 287 I N 1.693 122.286 120.570 0.039 0.000 2.423 287 I HA -0.189 3.982 4.170 0.001 0.000 0.254 287 I C 1.837 177.957 176.117 0.005 0.000 1.151 287 I CA 1.070 62.438 61.300 0.113 0.000 1.421 287 I CB -0.867 37.269 38.000 0.226 0.000 1.079 287 I HN -0.035 nan 8.210 nan 0.000 0.431 288 D N 1.134 121.513 120.400 -0.036 0.000 2.117 288 D HA -0.132 4.509 4.640 0.001 0.000 0.198 288 D C 1.475 177.745 176.300 -0.050 0.000 0.982 288 D CA 1.070 55.041 54.000 -0.049 0.000 0.828 288 D CB -0.038 40.724 40.800 -0.063 0.000 0.967 288 D HN 0.375 nan 8.370 nan 0.000 0.464 289 N N 0.485 119.162 118.700 -0.038 0.000 2.280 289 N HA 0.110 4.851 4.740 0.001 0.000 0.192 289 N C 0.377 175.869 175.510 -0.030 0.000 1.109 289 N CA -0.079 52.951 53.050 -0.033 0.000 0.855 289 N CB 0.577 39.051 38.487 -0.021 0.000 0.974 289 N HN 0.018 nan 8.380 nan 0.000 0.482 290 A N 0.913 123.712 122.820 -0.035 0.000 2.475 290 A HA 0.089 4.409 4.320 0.001 0.000 0.239 290 A C 0.067 177.561 177.584 -0.150 0.000 1.087 290 A CA 0.423 52.439 52.037 -0.035 0.000 0.779 290 A CB 0.108 19.086 19.000 -0.036 0.000 1.036 290 A HN 0.136 nan 8.150 nan 0.000 0.506 291 D N -0.306 120.035 120.400 -0.098 0.000 2.968 291 D HA 0.448 5.088 4.640 0.001 0.000 0.301 291 D C -0.980 175.308 176.300 -0.021 0.000 1.226 291 D CA -0.112 53.827 54.000 -0.102 0.000 0.746 291 D CB -0.056 40.735 40.800 -0.015 0.000 1.278 291 D HN 0.395 nan 8.370 nan 0.000 0.544 292 F N -0.746 119.207 119.950 0.005 0.000 2.664 292 F HA 0.790 5.318 4.527 0.001 0.000 0.329 292 F C -0.871 174.920 175.800 -0.016 0.000 1.090 292 F CA -1.312 56.686 58.000 -0.004 0.000 0.978 292 F CB 1.219 40.220 39.000 0.003 0.000 1.378 292 F HN -0.126 nan 8.300 nan 0.000 0.495 293 E N 1.264 121.660 120.200 0.326 0.000 2.275 293 E HA 0.501 4.852 4.350 0.001 0.000 0.270 293 E C -1.887 174.813 176.600 0.166 0.000 0.882 293 E CA -0.798 55.700 56.400 0.163 0.000 0.758 293 E CB 1.941 31.655 29.700 0.024 0.000 1.195 293 E HN 0.650 nan 8.360 nan 0.000 0.419 294 I N 4.535 125.169 120.570 0.108 0.000 2.339 294 I HA 0.279 4.450 4.170 0.001 0.000 0.290 294 I C -0.284 175.733 176.117 -0.168 0.000 0.994 294 I CA -0.803 60.483 61.300 -0.025 0.000 1.191 294 I CB 1.242 39.228 38.000 -0.023 0.000 1.343 294 I HN 0.355 nan 8.210 nan 0.000 0.458 295 V N 7.135 126.929 119.914 -0.200 0.000 2.439 295 V HA 0.402 4.522 4.120 0.001 0.000 0.282 295 V C 0.187 176.082 176.094 -0.331 0.000 1.039 295 V CA -0.673 61.467 62.300 -0.267 0.000 0.913 295 V CB 1.965 33.680 31.823 -0.179 0.000 0.983 295 V HN 0.552 nan 8.190 nan 0.000 0.460 296 V N 4.222 123.843 119.914 -0.489 0.000 2.555 296 V HA 0.717 4.837 4.120 0.001 0.000 0.302 296 V C -0.693 175.200 176.094 -0.335 0.000 1.038 296 V CA -0.627 61.381 62.300 -0.486 0.000 0.887 296 V CB 1.912 33.206 31.823 -0.882 0.000 0.991 296 V HN 0.569 nan 8.190 nan 0.000 0.434 297 I N 5.052 125.636 120.570 0.023 0.000 2.689 297 I HA 0.658 4.829 4.170 0.001 0.000 0.299 297 I C -0.781 175.542 176.117 0.343 0.000 1.059 297 I CA -0.767 60.631 61.300 0.164 0.000 1.055 297 I CB 1.875 39.917 38.000 0.070 0.000 1.243 297 I HN 0.734 nan 8.210 nan 0.000 0.425 298 L N 4.947 126.353 121.223 0.306 0.000 2.438 298 L HA 0.619 4.959 4.340 0.001 0.000 0.270 298 L C -0.977 175.883 176.870 -0.016 0.000 0.972 298 L CA 0.039 54.962 54.840 0.137 0.000 0.831 298 L CB 1.907 44.005 42.059 0.067 0.000 1.273 298 L HN 0.667 nan 8.230 nan 0.000 0.405 299 E N 2.829 122.920 120.200 -0.181 0.000 2.340 299 E HA 0.891 5.242 4.350 0.001 0.000 0.273 299 E C -0.830 175.684 176.600 -0.144 0.000 0.891 299 E CA -0.783 55.503 56.400 -0.189 0.000 0.757 299 E CB 2.348 31.887 29.700 -0.267 0.000 1.231 299 E HN 0.959 nan 8.360 nan 0.000 0.439 300 G N 0.992 109.777 108.800 -0.024 0.000 2.322 300 G HA2 0.323 4.284 3.960 0.001 0.000 0.295 300 G HA3 0.323 4.284 3.960 0.001 0.000 0.295 300 G C -1.494 173.432 174.900 0.042 0.000 1.369 300 G CA -0.990 44.135 45.100 0.042 0.000 0.821 300 G HN 0.269 nan 8.290 nan 0.000 0.536 301 M N 1.474 121.108 119.600 0.056 0.000 2.101 301 M HA 0.381 4.861 4.480 0.001 0.000 0.340 301 M C 0.014 176.335 176.300 0.035 0.000 1.057 301 M CA -0.791 54.536 55.300 0.044 0.000 0.984 301 M CB 1.755 34.386 32.600 0.052 0.000 1.560 301 M HN 0.230 nan 8.290 nan 0.000 0.435 302 V N 2.831 122.755 119.914 0.016 0.000 2.585 302 V HA 0.004 4.124 4.120 0.001 0.000 0.296 302 V C 0.816 176.921 176.094 0.019 0.000 1.035 302 V CA -0.131 62.171 62.300 0.004 0.000 1.084 302 V CB 0.102 31.916 31.823 -0.016 0.000 0.953 302 V HN 0.803 nan 8.190 nan 0.000 0.483 303 E N 3.310 123.529 120.200 0.031 0.000 2.534 303 E HA 0.161 4.511 4.350 0.001 0.000 0.264 303 E C 1.124 177.740 176.600 0.027 0.000 0.981 303 E CA 0.754 57.180 56.400 0.044 0.000 0.948 303 E CB 0.266 30.007 29.700 0.068 0.000 0.934 303 E HN 1.119 nan 8.360 nan 0.000 0.459 304 A N 2.100 124.938 122.820 0.030 0.000 2.979 304 A HA -0.214 4.106 4.320 0.001 0.000 0.260 304 A C 0.450 178.044 177.584 0.016 0.000 1.282 304 A CA 1.668 53.719 52.037 0.022 0.000 0.971 304 A CB -2.453 16.559 19.000 0.020 0.000 1.124 304 A HN 0.689 nan 8.150 nan 0.000 0.826 305 T N -4.803 109.760 114.554 0.016 0.000 2.924 305 T HA 0.834 5.185 4.350 0.001 0.000 0.291 305 T C 0.541 175.251 174.700 0.016 0.000 1.045 305 T CA 0.113 62.220 62.100 0.012 0.000 1.015 305 T CB 1.988 70.859 68.868 0.006 0.000 1.103 305 T HN 1.726 nan 8.240 nan 0.000 0.496 306 A N 1.244 124.073 122.820 0.015 0.000 2.387 306 A HA 0.494 4.815 4.320 0.001 0.000 0.234 306 A C 0.621 178.217 177.584 0.019 0.000 1.253 306 A CA -0.407 51.640 52.037 0.018 0.000 0.894 306 A CB -0.523 18.486 19.000 0.015 0.000 0.963 306 A HN 0.800 nan 8.150 nan 0.000 0.508 307 M N 1.565 121.174 119.600 0.016 0.000 2.209 307 M HA 0.274 4.754 4.480 0.001 0.000 0.355 307 M C -0.035 176.277 176.300 0.020 0.000 1.171 307 M CA -0.218 55.092 55.300 0.016 0.000 1.069 307 M CB 1.699 34.304 32.600 0.009 0.000 1.622 307 M HN 0.297 nan 8.290 nan 0.000 0.459 308 T N -0.060 114.510 114.554 0.026 0.000 2.806 308 T HA 0.457 4.807 4.350 0.001 0.000 0.290 308 T C 0.032 174.745 174.700 0.022 0.000 0.966 308 T CA -0.827 61.293 62.100 0.033 0.000 1.060 308 T CB 0.604 69.503 68.868 0.051 0.000 0.927 308 T HN 0.581 nan 8.240 nan 0.000 0.485 309 T N 3.169 117.731 114.554 0.013 0.000 2.928 309 T HA 0.436 4.787 4.350 0.001 0.000 0.284 309 T C -0.388 174.314 174.700 0.003 0.000 1.008 309 T CA -0.754 61.348 62.100 0.003 0.000 1.057 309 T CB 1.401 70.263 68.868 -0.010 0.000 1.018 309 T HN 0.762 nan 8.240 nan 0.000 0.493 310 Q N 1.407 121.212 119.800 0.009 0.000 2.397 310 Q HA 0.419 4.760 4.340 0.001 0.000 0.260 310 Q C -1.271 174.753 176.000 0.040 0.000 1.002 310 Q CA -0.555 55.258 55.803 0.018 0.000 0.716 310 Q CB 0.960 29.710 28.738 0.020 0.000 1.258 310 Q HN 0.815 nan 8.270 nan 0.000 0.477 311 C N 4.718 124.062 119.300 0.073 0.000 2.369 311 C HA 0.679 5.140 4.460 0.001 0.000 0.358 311 C C -0.355 174.795 174.990 0.267 0.000 1.274 311 C CA -0.176 58.928 59.018 0.143 0.000 1.935 311 C CB 0.109 27.915 27.740 0.108 0.000 2.431 311 C HN 0.937 nan 8.230 nan 0.000 0.545 312 R N 3.399 124.013 120.500 0.191 0.000 2.888 312 R HA 0.834 5.175 4.340 0.001 0.000 0.266 312 R C -0.894 175.349 176.300 -0.095 0.000 1.020 312 R CA -0.528 55.594 56.100 0.036 0.000 0.963 312 R CB 2.075 32.350 30.300 -0.041 0.000 1.197 312 R HN 0.745 nan 8.270 nan 0.000 0.481 313 S N -0.378 115.071 115.700 -0.418 0.000 2.655 313 S HA 0.595 5.065 4.470 0.001 0.000 0.266 313 S C -1.917 172.296 174.600 -0.645 0.000 1.149 313 S CA -0.474 57.413 58.200 -0.523 0.000 0.818 313 S CB 1.595 64.376 63.200 -0.698 0.000 1.130 313 S HN 0.716 nan 8.310 nan 0.000 0.476 314 S N 0.687 115.953 115.700 -0.724 0.000 2.570 314 S HA 0.775 5.245 4.470 0.001 0.000 0.270 314 S C -2.399 171.723 174.600 -0.797 0.000 1.149 314 S CA -0.542 57.269 58.200 -0.649 0.000 0.837 314 S CB 1.193 64.186 63.200 -0.345 0.000 1.124 314 S HN 0.634 nan 8.310 nan 0.000 0.465 315 Y N 1.243 121.400 120.300 -0.240 0.000 2.326 315 Y HA 0.523 5.074 4.550 0.001 0.000 0.329 315 Y C 0.034 175.862 175.900 -0.120 0.000 0.973 315 Y CA -0.834 57.157 58.100 -0.182 0.000 1.162 315 Y CB 1.309 39.661 38.460 -0.180 0.000 1.147 315 Y HN 0.650 nan 8.280 nan 0.000 0.456 316 L N 2.163 123.379 121.223 -0.011 0.000 2.453 316 L HA 0.326 4.667 4.340 0.001 0.000 0.261 316 L C 1.554 178.335 176.870 -0.149 0.000 1.179 316 L CA -0.150 54.631 54.840 -0.098 0.000 0.813 316 L CB 0.940 42.930 42.059 -0.114 0.000 1.110 316 L HN 0.892 nan 8.230 nan 0.000 0.466 317 A N 1.926 124.485 122.820 -0.435 0.000 1.927 317 A HA -0.233 4.088 4.320 0.001 0.000 0.220 317 A C 1.661 179.131 177.584 -0.190 0.000 1.185 317 A CA 2.202 53.912 52.037 -0.544 0.000 0.639 317 A CB -0.923 17.514 19.000 -0.939 0.000 0.820 317 A HN 0.963 nan 8.150 nan 0.000 0.451 318 N N -0.727 117.881 118.700 -0.153 0.000 2.515 318 N HA -0.050 4.690 4.740 0.001 0.000 0.191 318 N C 0.630 176.123 175.510 -0.029 0.000 1.182 318 N CA 0.831 53.839 53.050 -0.071 0.000 0.879 318 N CB -0.052 38.395 38.487 -0.066 0.000 0.984 318 N HN 0.666 nan 8.380 nan 0.000 0.453 319 E N 0.350 120.539 120.200 -0.019 0.000 2.498 319 E HA 0.289 4.639 4.350 0.001 0.000 0.203 319 E C -0.202 176.409 176.600 0.018 0.000 1.013 319 E CA -0.168 56.245 56.400 0.021 0.000 0.927 319 E CB 0.669 30.397 29.700 0.046 0.000 1.012 319 E HN 0.395 nan 8.360 nan 0.000 0.482 320 I N 2.557 123.132 120.570 0.008 0.000 2.306 320 I HA 0.157 4.327 4.170 0.001 0.000 0.288 320 I C -0.347 175.768 176.117 -0.004 0.000 1.036 320 I CA -0.477 60.823 61.300 -0.001 0.000 1.221 320 I CB 0.874 38.924 38.000 0.084 0.000 1.385 320 I HN -0.105 nan 8.210 nan 0.000 0.472 321 L N 6.582 127.739 121.223 -0.111 0.000 2.363 321 L HA 0.162 4.503 4.340 0.001 0.000 0.286 321 L C -0.037 176.812 176.870 -0.036 0.000 1.106 321 L CA -0.170 54.538 54.840 -0.220 0.000 0.859 321 L CB 0.098 41.746 42.059 -0.685 0.000 1.223 321 L HN 0.612 nan 8.230 nan 0.000 0.446 322 W N 5.002 126.282 121.300 -0.033 0.000 2.253 322 W HA 0.257 4.917 4.660 0.001 0.000 0.322 322 W C 0.879 177.478 176.519 0.134 0.000 1.342 322 W CA 0.627 57.995 57.345 0.039 0.000 1.218 322 W CB 1.180 30.660 29.460 0.034 0.000 1.205 322 W HN 0.747 nan 8.180 nan 0.000 0.551 323 G N 3.922 112.749 108.800 0.045 0.000 2.212 323 G HA2 -0.241 3.720 3.960 0.001 0.000 0.255 323 G HA3 -0.241 3.720 3.960 0.001 0.000 0.255 323 G C -0.284 174.630 174.900 0.022 0.000 1.062 323 G CA -0.081 45.081 45.100 0.103 0.000 0.815 323 G HN 0.793 nan 8.290 nan 0.000 0.497 324 H N -1.072 117.872 119.070 -0.210 0.000 2.865 324 H HA 0.679 5.235 4.556 0.001 0.000 0.372 324 H C 0.194 175.233 175.328 -0.483 0.000 1.173 324 H CA -0.811 55.048 56.048 -0.316 0.000 1.147 324 H CB 1.876 31.471 29.762 -0.278 0.000 1.805 324 H HN 0.279 nan 8.280 nan 0.000 0.553 325 R N 0.554 120.686 120.500 -0.613 0.000 2.808 325 R HA 0.306 4.646 4.340 0.001 0.000 0.272 325 R C -1.256 174.634 176.300 -0.684 0.000 0.995 325 R CA -0.840 54.856 56.100 -0.673 0.000 0.917 325 R CB 1.996 31.852 30.300 -0.740 0.000 1.217 325 R HN 0.441 nan 8.270 nan 0.000 0.471 326 Y N 0.926 121.087 120.300 -0.232 0.000 2.299 326 Y HA 0.111 4.661 4.550 0.001 0.000 0.326 326 Y C 0.718 176.631 175.900 0.021 0.000 1.164 326 Y CA -0.176 57.859 58.100 -0.108 0.000 1.234 326 Y CB 0.903 39.289 38.460 -0.122 0.000 1.219 326 Y HN 0.215 nan 8.280 nan 0.000 0.497 327 E N 4.580 124.953 120.200 0.287 0.000 2.316 327 E HA 0.139 4.490 4.350 0.001 0.000 0.275 327 E C -2.343 174.346 176.600 0.149 0.000 1.029 327 E CA -1.791 54.790 56.400 0.302 0.000 0.871 327 E CB 0.469 30.336 29.700 0.280 0.000 1.022 327 E HN 0.339 nan 8.360 nan 0.000 0.418 328 P HA -0.096 nan 4.420 nan 0.000 0.267 328 P C 0.508 177.662 177.300 -0.243 0.000 1.200 328 P CA 0.220 63.248 63.100 -0.120 0.000 0.772 328 P CB 0.573 32.167 31.700 -0.176 0.000 0.855 329 V N 0.066 119.769 119.914 -0.352 0.000 3.485 329 V HA 0.292 4.412 4.120 0.001 0.000 0.280 329 V C 0.193 175.988 176.094 -0.499 0.000 1.495 329 V CA 0.165 62.283 62.300 -0.303 0.000 1.018 329 V CB -0.073 31.666 31.823 -0.139 0.000 0.818 329 V HN 0.215 nan 8.190 nan 0.000 0.436 330 L N 2.219 123.090 121.223 -0.585 0.000 2.257 330 L HA 0.752 5.092 4.340 0.001 0.000 0.290 330 L C -1.138 175.402 176.870 -0.550 0.000 1.044 330 L CA -0.523 54.089 54.840 -0.380 0.000 0.810 330 L CB 0.669 42.612 42.059 -0.192 0.000 1.193 330 L HN 0.168 nan 8.230 nan 0.000 0.425 331 F N 3.010 122.993 119.950 0.054 0.000 2.482 331 F HA 0.418 4.945 4.527 0.001 0.000 0.331 331 F C 0.387 176.172 175.800 -0.025 0.000 1.115 331 F CA -0.715 57.294 58.000 0.016 0.000 0.955 331 F CB 1.517 40.510 39.000 -0.012 0.000 1.136 331 F HN 0.429 nan 8.300 nan 0.000 0.452 332 E N 3.438 123.677 120.200 0.066 0.000 2.152 332 E HA 0.182 4.532 4.350 0.001 0.000 0.285 332 E C -0.332 176.162 176.600 -0.178 0.000 1.043 332 E CA -0.021 56.233 56.400 -0.244 0.000 0.839 332 E CB 0.779 30.331 29.700 -0.245 0.000 1.069 332 E HN 0.722 nan 8.360 nan 0.000 0.399 333 E N 3.014 123.066 120.200 -0.247 0.000 3.078 333 E HA 0.221 4.572 4.350 0.001 0.000 0.233 333 E C -0.504 175.974 176.600 -0.204 0.000 0.746 333 E CA -0.873 55.423 56.400 -0.173 0.000 1.490 333 E CB 0.642 30.251 29.700 -0.152 0.000 1.807 333 E HN 0.206 nan 8.360 nan 0.000 0.463 334 K N 1.485 121.772 120.400 -0.188 0.000 2.316 334 K HA 0.000 4.321 4.320 0.001 0.000 0.289 334 K C -0.143 176.250 176.600 -0.345 0.000 1.070 334 K CA 0.105 56.317 56.287 -0.125 0.000 0.928 334 K CB -0.013 32.489 32.500 0.003 0.000 1.039 334 K HN 0.630 nan 8.250 nan 0.000 0.480 335 H N -0.670 118.366 119.070 -0.057 0.000 2.893 335 H HA -0.302 4.254 4.556 0.001 0.000 0.298 335 H C -1.468 173.858 175.328 -0.003 0.000 1.083 335 H CA 1.673 57.709 56.048 -0.020 0.000 1.176 335 H CB -2.727 27.037 29.762 0.002 0.000 1.339 335 H HN 0.553 nan 8.280 nan 0.000 0.358 336 Y N -1.951 118.156 120.300 -0.321 0.000 2.638 336 Y HA 0.622 5.172 4.550 0.001 0.000 0.335 336 Y C -1.491 174.279 175.900 -0.216 0.000 1.155 336 Y CA -1.301 56.681 58.100 -0.196 0.000 1.046 336 Y CB 1.063 nan 38.460 nan 0.000 1.303 336 Y HN 0.185 nan 8.280 nan 0.000 0.460 337 Y N 1.926 122.180 120.300 -0.078 0.000 2.446 337 Y HA 0.588 5.138 4.550 0.001 0.000 0.345 337 Y C 0.049 175.897 175.900 -0.086 0.000 0.984 337 Y CA -1.549 56.541 58.100 -0.017 0.000 1.058 337 Y CB 2.401 40.933 38.460 0.121 0.000 1.220 337 Y HN 0.690 nan 8.280 nan 0.000 0.455 338 K N 0.810 121.271 120.400 0.101 0.000 2.316 338 K HA 0.865 5.186 4.320 0.001 0.000 0.251 338 K C -1.879 174.756 176.600 0.058 0.000 0.934 338 K CA -0.949 55.353 56.287 0.023 0.000 0.802 338 K CB 2.167 34.700 32.500 0.054 0.000 1.171 338 K HN 0.366 nan 8.250 nan 0.000 0.426 339 V N 2.192 122.069 119.914 -0.062 0.000 2.384 339 V HA 0.148 4.268 4.120 0.001 0.000 0.287 339 V C -1.086 175.047 176.094 0.066 0.000 1.020 339 V CA -0.578 61.688 62.300 -0.057 0.000 0.850 339 V CB 1.310 33.029 31.823 -0.174 0.000 0.987 339 V HN 0.893 nan 8.190 nan 0.000 0.436 340 D N 3.176 123.662 120.400 0.144 0.000 2.467 340 D HA 0.256 4.896 4.640 0.001 0.000 0.220 340 D C 0.483 176.879 176.300 0.159 0.000 1.103 340 D CA -0.252 53.877 54.000 0.216 0.000 0.886 340 D CB 0.620 41.619 40.800 0.332 0.000 1.025 340 D HN 0.504 nan 8.370 nan 0.000 0.514 341 Y N 1.433 121.851 120.300 0.195 0.000 2.639 341 Y HA -0.137 4.413 4.550 0.001 0.000 0.297 341 Y C 2.471 178.473 175.900 0.170 0.000 1.151 341 Y CA 0.919 59.113 58.100 0.156 0.000 1.335 341 Y CB 0.093 38.578 38.460 0.042 0.000 0.994 341 Y HN 0.429 nan 8.280 nan 0.000 0.548 342 S N -0.315 115.559 115.700 0.290 0.000 2.555 342 S HA -0.065 4.406 4.470 0.001 0.000 0.230 342 S C 1.518 176.268 174.600 0.249 0.000 0.978 342 S CA 0.340 58.685 58.200 0.242 0.000 0.934 342 S CB -0.088 63.221 63.200 0.181 0.000 0.766 342 S HN 0.425 nan 8.310 nan 0.000 0.533 343 R N -0.980 119.674 120.500 0.256 0.000 2.397 343 R HA 0.392 4.732 4.340 0.001 0.000 0.241 343 R C 1.137 177.569 176.300 0.220 0.000 0.914 343 R CA -0.172 56.070 56.100 0.236 0.000 1.071 343 R CB -0.314 30.126 30.300 0.234 0.000 1.116 343 R HN 0.358 nan 8.270 nan 0.000 0.524 344 F N 1.427 121.407 119.950 0.051 0.000 2.043 344 F HA -0.299 4.229 4.527 0.001 0.000 0.297 344 F C 1.936 177.682 175.800 -0.090 0.000 1.121 344 F CA 1.927 59.876 58.000 -0.084 0.000 1.199 344 F CB 0.085 38.989 39.000 -0.161 0.000 0.968 344 F HN 0.167 nan 8.300 nan 0.000 0.478 345 H N -0.258 118.996 119.070 0.308 0.000 2.548 345 H HA 0.094 4.651 4.556 0.001 0.000 0.268 345 H C 0.408 175.881 175.328 0.241 0.000 0.975 345 H CA 0.299 56.498 56.048 0.251 0.000 1.195 345 H CB -0.225 29.722 29.762 0.308 0.000 1.397 345 H HN 0.036 nan 8.280 nan 0.000 0.572 346 K N 2.350 122.932 120.400 0.304 0.000 2.401 346 K HA 0.087 4.407 4.320 0.001 0.000 0.278 346 K C 0.911 177.665 176.600 0.257 0.000 1.018 346 K CA 0.162 56.608 56.287 0.265 0.000 0.981 346 K CB 0.785 33.428 32.500 0.238 0.000 0.933 346 K HN 0.326 nan 8.250 nan 0.000 0.477 347 T N -0.665 114.018 114.554 0.214 0.000 2.865 347 T HA 0.707 5.058 4.350 0.001 0.000 0.294 347 T C -1.059 173.761 174.700 0.200 0.000 1.119 347 T CA -0.918 61.248 62.100 0.111 0.000 1.007 347 T CB 1.160 70.036 68.868 0.013 0.000 1.225 347 T HN 0.505 nan 8.240 nan 0.000 0.515 348 Y N -1.491 118.832 120.300 0.037 0.000 2.504 348 Y HA 0.734 5.285 4.550 0.001 0.000 0.344 348 Y C -0.563 175.151 175.900 -0.310 0.000 1.023 348 Y CA -1.292 56.764 58.100 -0.073 0.000 1.020 348 Y CB 0.960 39.400 38.460 -0.034 0.000 1.282 348 Y HN 0.763 nan 8.280 nan 0.000 0.454 349 E N 1.823 121.831 120.200 -0.320 0.000 2.392 349 E HA 0.385 4.735 4.350 0.001 0.000 0.264 349 E C -1.060 175.467 176.600 -0.121 0.000 1.024 349 E CA -0.358 55.758 56.400 -0.473 0.000 0.903 349 E CB 1.514 31.021 29.700 -0.322 0.000 0.963 349 E HN 0.530 nan 8.360 nan 0.000 0.432 350 V N 5.484 125.315 119.914 -0.138 0.000 2.320 350 V HA 0.090 4.211 4.120 0.001 0.000 0.268 350 V C -1.855 174.238 176.094 -0.002 0.000 1.021 350 V CA -1.235 61.050 62.300 -0.023 0.000 0.813 350 V CB 0.999 32.796 31.823 -0.044 0.000 1.054 350 V HN 0.566 nan 8.190 nan 0.000 0.444 351 P HA -0.222 nan 4.420 nan 0.000 0.217 351 P C 1.568 178.894 177.300 0.043 0.000 1.158 351 P CA 1.590 64.708 63.100 0.030 0.000 0.887 351 P CB 0.104 31.818 31.700 0.023 0.000 0.792 352 N N -1.169 117.551 118.700 0.034 0.000 2.417 352 N HA -0.094 4.647 4.740 0.001 0.000 0.187 352 N C -0.320 175.218 175.510 0.048 0.000 1.027 352 N CA 0.467 53.538 53.050 0.035 0.000 0.891 352 N CB -0.254 38.248 38.487 0.026 0.000 0.956 352 N HN 0.132 nan 8.380 nan 0.000 0.442 353 T N 3.148 117.737 114.554 0.058 0.000 2.831 353 T HA 0.080 4.430 4.350 0.001 0.000 0.291 353 T C -2.274 172.523 174.700 0.162 0.000 0.981 353 T CA -0.764 61.386 62.100 0.083 0.000 1.174 353 T CB 1.103 70.018 68.868 0.079 0.000 0.929 353 T HN 0.178 nan 8.240 nan 0.000 0.532 354 P HA 0.114 nan 4.420 nan 0.000 0.268 354 P C 0.392 177.897 177.300 0.343 0.000 1.208 354 P CA -0.059 63.149 63.100 0.181 0.000 0.777 354 P CB 0.478 32.261 31.700 0.138 0.000 0.875 355 L N 0.487 121.829 121.223 0.197 0.000 2.693 355 L HA 0.156 4.496 4.340 0.001 0.000 0.235 355 L C 0.862 177.707 176.870 -0.042 0.000 1.127 355 L CA -0.066 54.810 54.840 0.059 0.000 0.914 355 L CB -0.135 41.879 42.059 -0.074 0.000 1.193 355 L HN 0.479 nan 8.230 nan 0.000 0.502 356 C N -1.114 118.233 119.300 0.078 0.000 2.347 356 C HA 0.656 5.117 4.460 0.001 0.000 0.366 356 C C 1.449 176.519 174.990 0.134 0.000 1.241 356 C CA -1.169 57.868 59.018 0.032 0.000 2.360 356 C CB 0.925 28.676 27.740 0.018 0.000 2.290 356 C HN 0.408 nan 8.230 nan 0.000 0.587 357 S N 0.990 116.726 115.700 0.059 0.000 2.596 357 S HA 0.424 4.895 4.470 0.001 0.000 0.260 357 S C 1.132 175.738 174.600 0.011 0.000 1.336 357 S CA 0.089 58.343 58.200 0.089 0.000 0.993 357 S CB 0.538 63.725 63.200 -0.021 0.000 0.923 357 S HN 1.739 nan 8.310 nan 0.000 0.567 358 A N 1.121 123.921 122.820 -0.033 0.000 1.972 358 A HA -0.109 4.212 4.320 0.001 0.000 0.219 358 A C 2.281 179.683 177.584 -0.303 0.000 1.169 358 A CA 1.657 53.641 52.037 -0.089 0.000 0.635 358 A CB -0.866 18.143 19.000 0.014 0.000 0.810 358 A HN 0.970 nan 8.150 nan 0.000 0.446 359 R N -0.234 119.862 120.500 -0.673 0.000 2.075 359 R HA -0.154 4.187 4.340 0.001 0.000 0.232 359 R C 1.252 177.404 176.300 -0.247 0.000 1.126 359 R CA 1.832 57.477 56.100 -0.759 0.000 0.963 359 R CB -0.367 29.455 30.300 -0.797 0.000 0.858 359 R HN 0.382 nan 8.270 nan 0.000 0.435 360 D N 0.763 121.068 120.400 -0.159 0.000 2.144 360 D HA -0.142 4.499 4.640 0.001 0.000 0.199 360 D C 1.954 178.235 176.300 -0.032 0.000 0.984 360 D CA 1.088 55.048 54.000 -0.067 0.000 0.834 360 D CB -0.088 40.687 40.800 -0.042 0.000 0.955 360 D HN 0.312 nan 8.370 nan 0.000 0.465 361 L N 0.393 121.601 121.223 -0.026 0.000 2.275 361 L HA -0.056 4.285 4.340 0.001 0.000 0.215 361 L C 2.370 179.249 176.870 0.014 0.000 1.119 361 L CA 0.696 55.539 54.840 0.005 0.000 0.790 361 L CB -0.213 41.858 42.059 0.019 0.000 0.919 361 L HN -0.030 nan 8.230 nan 0.000 0.443 362 A N -0.224 122.605 122.820 0.014 0.000 1.930 362 A HA -0.117 4.203 4.320 0.001 0.000 0.215 362 A C 2.151 179.761 177.584 0.043 0.000 1.176 362 A CA 1.016 53.087 52.037 0.057 0.000 0.632 362 A CB -0.143 18.938 19.000 0.136 0.000 0.819 362 A HN 0.397 nan 8.150 nan 0.000 0.445 363 E N -0.461 119.753 120.200 0.023 0.000 2.170 363 E HA -0.074 4.276 4.350 0.001 0.000 0.191 363 E C 1.891 178.500 176.600 0.014 0.000 0.981 363 E CA 0.655 57.067 56.400 0.021 0.000 0.830 363 E CB -0.066 29.641 29.700 0.012 0.000 0.775 363 E HN 0.574 nan 8.360 nan 0.000 0.470 364 K N 1.587 121.993 120.400 0.009 0.000 2.160 364 K HA -0.149 4.172 4.320 0.001 0.000 0.206 364 K C 0.594 177.201 176.600 0.012 0.000 1.047 364 K CA 1.048 57.340 56.287 0.009 0.000 0.930 364 K CB 0.158 32.663 32.500 0.009 0.000 0.720 364 K HN -0.063 nan 8.250 nan 0.000 0.450 365 K N 0.000 120.409 120.400 0.016 0.000 2.780 365 K HA 0.000 4.320 4.320 0.001 0.000 0.191 365 K CA 0.000 56.296 56.287 0.016 0.000 0.838 365 K CB 0.000 32.511 32.500 0.018 0.000 1.064 365 K HN 0.000 nan 8.250 nan 0.000 0.543