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 1mvx_1_A DATA FIRST_RESID 193 DATA SEQUENCE KLDSYTHLSF YEKRELFRKK LREIEGPEVT LVNEVDDEPC PSLDFQFISQ DATA SEQUENCE YRLTQGVIPP DPNFQSGCNC SSLGGCDLNN PSRCECLDDL DEPTHFAYDA DATA SEQUENCE QGRVRADTGA VIYECNSFCS CSMECPNRVV QRGRTLPLEI FKTKEKGWGV DATA SEQUENCE RSLRFAPAGT FITCYLGEVI TSAEAAKRDK NYDDDGITYL FDLDMFDDAS DATA SEQUENCE EYTVDAQNYG DVSRFFNHSC SPNIAIYSAV RNHGFRTIYD LAFFAIKDIQ DATA SEQUENCE PLEELTFDYA GAKDFSPVQ 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 193 K HA 0.000 nan 4.320 nan 0.000 0.191 193 K C 0.000 176.595 176.600 -0.009 0.000 0.988 193 K CA 0.000 56.288 56.287 0.001 0.000 0.838 193 K CB 0.000 32.505 32.500 0.009 0.000 1.064 194 L N 3.790 125.003 121.223 -0.016 0.000 2.380 194 L HA 0.156 4.496 4.340 0.001 0.000 0.273 194 L C 0.445 177.296 176.870 -0.032 0.000 1.138 194 L CA -0.392 54.418 54.840 -0.050 0.000 0.832 194 L CB 0.146 42.143 42.059 -0.103 0.000 1.124 194 L HN 0.190 nan 8.230 nan 0.000 0.454 195 D N 1.163 121.549 120.400 -0.023 0.000 2.354 195 D HA 0.032 4.673 4.640 0.001 0.000 0.247 195 D C 1.107 177.427 176.300 0.032 0.000 1.138 195 D CA -0.077 53.924 54.000 0.002 0.000 0.958 195 D CB 1.230 42.039 40.800 0.016 0.000 1.144 195 D HN 0.592 nan 8.370 nan 0.000 0.458 196 S N 1.313 117.030 115.700 0.028 0.000 2.390 196 S HA -0.379 4.092 4.470 0.001 0.000 0.234 196 S C 2.031 176.701 174.600 0.117 0.000 1.063 196 S CA 1.549 59.776 58.200 0.046 0.000 1.108 196 S CB -1.412 61.806 63.200 0.031 0.000 0.975 196 S HN 0.676 nan 8.310 nan 0.000 0.442 197 Y N 2.615 122.919 120.300 0.006 0.000 2.070 197 Y HA -0.173 4.378 4.550 0.001 0.000 0.280 197 Y C 2.830 178.728 175.900 -0.002 0.000 1.148 197 Y CA 2.400 60.507 58.100 0.013 0.000 1.125 197 Y CB -1.080 37.384 38.460 0.006 0.000 0.975 197 Y HN 0.323 nan 8.280 nan 0.000 0.492 198 T N 0.134 114.805 114.554 0.194 0.000 2.635 198 T HA -0.316 4.035 4.350 0.001 0.000 0.267 198 T C 1.826 176.351 174.700 -0.292 0.000 1.040 198 T CA 1.788 63.837 62.100 -0.085 0.000 1.156 198 T CB -0.820 67.914 68.868 -0.223 0.000 0.863 198 T HN 0.611 nan 8.240 nan 0.000 0.430 199 H N 0.732 119.647 119.070 -0.258 0.000 2.321 199 H HA -0.120 4.437 4.556 0.001 0.000 0.295 199 H C 2.368 177.681 175.328 -0.025 0.000 1.102 199 H CA 1.707 57.659 56.048 -0.160 0.000 1.266 199 H CB -0.504 29.207 29.762 -0.085 0.000 1.363 199 H HN 0.255 nan 8.280 nan 0.000 0.492 200 L N 0.517 121.728 121.223 -0.021 0.000 2.056 200 L HA -0.122 4.219 4.340 0.001 0.000 0.207 200 L C 3.015 179.863 176.870 -0.037 0.000 1.078 200 L CA 1.943 56.749 54.840 -0.057 0.000 0.749 200 L CB -1.111 40.918 42.059 -0.050 0.000 0.901 200 L HN 0.225 nan 8.230 nan 0.000 0.433 201 S N -1.026 114.610 115.700 -0.106 0.000 2.359 201 S HA -0.226 4.244 4.470 0.001 0.000 0.223 201 S C 2.041 176.784 174.600 0.240 0.000 1.039 201 S CA 1.666 59.865 58.200 -0.002 0.000 1.042 201 S CB -0.467 62.734 63.200 0.001 0.000 0.915 201 S HN 0.434 nan 8.310 nan 0.000 0.439 202 F N 0.731 120.661 119.950 -0.034 0.000 2.126 202 F HA -0.005 4.522 4.527 0.001 0.000 0.299 202 F C 2.225 178.007 175.800 -0.030 0.000 1.096 202 F CA 0.679 58.668 58.000 -0.019 0.000 1.255 202 F CB -1.676 37.318 39.000 -0.010 0.000 0.997 202 F HN 0.342 nan 8.300 nan 0.000 0.479 203 Y N 1.226 121.529 120.300 0.005 0.000 2.053 203 Y HA -0.297 4.254 4.550 0.001 0.000 0.277 203 Y C 2.392 178.283 175.900 -0.016 0.000 1.159 203 Y CA 2.322 60.380 58.100 -0.069 0.000 1.125 203 Y CB -0.585 37.773 38.460 -0.171 0.000 0.969 203 Y HN 0.173 nan 8.280 nan 0.000 0.492 204 E N -0.183 120.110 120.200 0.155 0.000 2.153 204 E HA -0.242 4.108 4.350 0.001 0.000 0.194 204 E C 2.187 178.788 176.600 0.001 0.000 0.988 204 E CA 1.270 57.711 56.400 0.068 0.000 0.811 204 E CB -0.173 29.576 29.700 0.083 0.000 0.746 204 E HN 0.436 nan 8.360 nan 0.000 0.466 205 K N 1.172 121.582 120.400 0.017 0.000 2.057 205 K HA -0.142 4.179 4.320 0.001 0.000 0.206 205 K C 2.263 178.849 176.600 -0.022 0.000 1.050 205 K CA 0.883 57.169 56.287 -0.001 0.000 0.935 205 K CB 0.054 32.543 32.500 -0.018 0.000 0.715 205 K HN -0.085 nan 8.250 nan 0.000 0.439 206 R N 0.451 120.907 120.500 -0.074 0.000 2.092 206 R HA -0.096 4.245 4.340 0.001 0.000 0.231 206 R C 1.710 177.965 176.300 -0.075 0.000 1.119 206 R CA 1.293 57.340 56.100 -0.089 0.000 0.970 206 R CB 0.096 30.319 30.300 -0.129 0.000 0.864 206 R HN 0.131 nan 8.270 nan 0.000 0.440 207 E N 0.773 120.874 120.200 -0.166 0.000 2.150 207 E HA -0.159 4.191 4.350 0.001 0.000 0.193 207 E C 1.989 178.558 176.600 -0.053 0.000 0.985 207 E CA 0.714 57.025 56.400 -0.148 0.000 0.814 207 E CB -0.099 29.469 29.700 -0.220 0.000 0.752 207 E HN 0.410 nan 8.360 nan 0.000 0.466 208 L N -0.403 120.806 121.223 -0.022 0.000 2.056 208 L HA -0.146 4.194 4.340 0.001 0.000 0.207 208 L C 2.351 179.219 176.870 -0.004 0.000 1.078 208 L CA 0.901 55.733 54.840 -0.013 0.000 0.749 208 L CB -0.287 41.771 42.059 -0.002 0.000 0.901 208 L HN 0.091 nan 8.230 nan 0.000 0.433 209 F N 0.559 120.455 119.950 -0.089 0.000 2.171 209 F HA -0.207 4.321 4.527 0.001 0.000 0.300 209 F C 2.652 178.416 175.800 -0.059 0.000 1.090 209 F CA 1.412 59.368 58.000 -0.074 0.000 1.293 209 F CB -0.054 38.875 39.000 -0.118 0.000 1.013 209 F HN -0.121 nan 8.300 nan 0.000 0.486 210 R N 0.095 120.654 120.500 0.099 0.000 2.115 210 R HA -0.156 4.184 4.340 0.001 0.000 0.230 210 R C 2.323 178.588 176.300 -0.058 0.000 1.111 210 R CA 1.341 57.455 56.100 0.023 0.000 0.976 210 R CB -0.296 30.008 30.300 0.006 0.000 0.870 210 R HN 0.239 nan 8.270 nan 0.000 0.445 211 K N 1.308 121.666 120.400 -0.069 0.000 2.002 211 K HA -0.214 4.106 4.320 0.001 0.000 0.209 211 K C 2.016 178.544 176.600 -0.120 0.000 1.048 211 K CA 1.583 57.821 56.287 -0.082 0.000 0.930 211 K CB -0.027 32.430 32.500 -0.071 0.000 0.714 211 K HN -0.053 nan 8.250 nan 0.000 0.438 212 K N 0.693 120.990 120.400 -0.171 0.000 2.113 212 K HA -0.163 4.158 4.320 0.001 0.000 0.208 212 K C 2.086 178.574 176.600 -0.187 0.000 1.047 212 K CA 1.528 57.691 56.287 -0.206 0.000 0.928 212 K CB -0.077 32.209 32.500 -0.356 0.000 0.716 212 K HN 0.192 nan 8.250 nan 0.000 0.446 213 L N -0.021 121.064 121.223 -0.230 0.000 2.156 213 L HA -0.072 4.268 4.340 0.001 0.000 0.208 213 L C 2.464 179.205 176.870 -0.214 0.000 1.095 213 L CA 0.751 55.429 54.840 -0.270 0.000 0.770 213 L CB -0.299 41.651 42.059 -0.181 0.000 0.914 213 L HN 0.134 nan 8.230 nan 0.000 0.439 214 R N 0.492 120.906 120.500 -0.143 0.000 2.193 214 R HA -0.148 4.193 4.340 0.001 0.000 0.229 214 R C 1.527 177.758 176.300 -0.115 0.000 1.110 214 R CA 1.040 57.074 56.100 -0.110 0.000 0.988 214 R CB -0.147 30.106 30.300 -0.078 0.000 0.871 214 R HN 0.519 nan 8.270 nan 0.000 0.458 215 E N 0.265 120.387 120.200 -0.129 0.000 2.489 215 E HA 0.065 4.416 4.350 0.001 0.000 0.193 215 E C 0.122 176.642 176.600 -0.134 0.000 1.057 215 E CA -0.019 56.314 56.400 -0.112 0.000 0.866 215 E CB 0.235 29.878 29.700 -0.096 0.000 0.916 215 E HN 0.286 nan 8.360 nan 0.000 0.500 216 I N 2.511 122.960 120.570 -0.202 0.000 2.496 216 I HA -0.017 4.154 4.170 0.001 0.000 0.285 216 I C 0.302 176.327 176.117 -0.155 0.000 1.080 216 I CA 0.088 61.245 61.300 -0.239 0.000 1.404 216 I CB 0.622 38.376 38.000 -0.410 0.000 1.403 216 I HN -0.070 nan 8.210 nan 0.000 0.539 217 E N 5.393 125.523 120.200 -0.116 0.000 2.070 217 E HA 0.504 4.855 4.350 0.001 0.000 0.282 217 E C 0.326 176.880 176.600 -0.077 0.000 1.104 217 E CA -0.215 56.136 56.400 -0.081 0.000 0.876 217 E CB 0.829 30.493 29.700 -0.060 0.000 1.055 217 E HN 0.864 nan 8.360 nan 0.000 0.401 218 G N 3.336 112.094 108.800 -0.070 0.000 2.352 218 G HA2 0.038 3.999 3.960 0.001 0.000 0.283 218 G HA3 0.038 3.999 3.960 0.001 0.000 0.283 218 G C -2.717 172.151 174.900 -0.053 0.000 1.308 218 G CA -1.194 43.873 45.100 -0.055 0.000 0.892 218 G HN 0.344 nan 8.290 nan 0.000 0.504 219 P HA 0.313 nan 4.420 nan 0.000 0.271 219 P C 0.125 177.396 177.300 -0.047 0.000 1.238 219 P CA -0.150 62.930 63.100 -0.032 0.000 0.794 219 P CB 0.435 32.123 31.700 -0.020 0.000 0.959 220 E N -0.197 119.982 120.200 -0.036 0.000 2.418 220 E HA 0.229 4.579 4.350 0.001 0.000 0.261 220 E C -1.151 175.424 176.600 -0.043 0.000 1.070 220 E CA -0.217 56.158 56.400 -0.042 0.000 0.931 220 E CB 0.334 30.019 29.700 -0.024 0.000 0.954 220 E HN 0.048 nan 8.360 nan 0.000 0.439 221 V N 3.618 123.498 119.914 -0.056 0.000 2.524 221 V HA 0.264 4.385 4.120 0.001 0.000 0.297 221 V C -0.186 175.899 176.094 -0.016 0.000 1.035 221 V CA -0.619 61.656 62.300 -0.043 0.000 0.867 221 V CB 1.592 33.347 31.823 -0.113 0.000 1.004 221 V HN 0.891 nan 8.190 nan 0.000 0.426 222 T N 2.658 117.227 114.554 0.024 0.000 2.950 222 T HA 0.854 5.204 4.350 0.001 0.000 0.288 222 T C -0.966 173.775 174.700 0.069 0.000 1.035 222 T CA -0.796 61.328 62.100 0.040 0.000 1.028 222 T CB 2.107 70.998 68.868 0.039 0.000 1.109 222 T HN 0.408 nan 8.240 nan 0.000 0.514 223 L N 1.966 123.229 121.223 0.067 0.000 2.356 223 L HA 0.801 5.141 4.340 0.001 0.000 0.277 223 L C -1.280 175.635 176.870 0.074 0.000 0.996 223 L CA -0.606 54.263 54.840 0.048 0.000 0.822 223 L CB 1.535 43.603 42.059 0.016 0.000 1.256 223 L HN 0.735 nan 8.230 nan 0.000 0.413 224 V N 4.182 124.185 119.914 0.148 0.000 3.007 224 V HA 0.645 4.765 4.120 0.001 0.000 0.311 224 V C -1.023 175.236 176.094 0.274 0.000 1.120 224 V CA -0.744 61.662 62.300 0.177 0.000 0.980 224 V CB 2.312 34.231 31.823 0.160 0.000 1.033 224 V HN 0.787 nan 8.190 nan 0.000 0.429 225 N N 1.768 120.589 118.700 0.200 0.000 2.653 225 N HA 0.283 5.024 4.740 0.001 0.000 0.261 225 N C -0.212 175.353 175.510 0.092 0.000 1.216 225 N CA -0.299 52.850 53.050 0.166 0.000 0.784 225 N CB 1.559 40.160 38.487 0.189 0.000 1.327 225 N HN 0.741 nan 8.380 nan 0.000 0.539 226 E N 1.209 121.457 120.200 0.081 0.000 2.465 226 E HA 0.156 4.507 4.350 0.001 0.000 0.195 226 E C 0.869 177.486 176.600 0.028 0.000 1.028 226 E CA -0.021 56.412 56.400 0.054 0.000 0.899 226 E CB 1.139 30.869 29.700 0.051 0.000 1.032 226 E HN 0.276 nan 8.360 nan 0.000 0.468 227 V N 0.878 120.791 119.914 -0.001 0.000 2.721 227 V HA -0.002 4.118 4.120 0.001 0.000 0.236 227 V C 0.506 176.580 176.094 -0.033 0.000 1.116 227 V CA 1.516 63.798 62.300 -0.030 0.000 1.148 227 V CB 0.218 31.995 31.823 -0.078 0.000 0.886 227 V HN 0.324 nan 8.190 nan 0.000 0.490 228 D N -0.721 119.647 120.400 -0.053 0.000 2.898 228 D HA 0.254 4.895 4.640 0.001 0.000 0.266 228 D C -0.563 175.755 176.300 0.031 0.000 1.173 228 D CA 0.025 54.015 54.000 -0.018 0.000 1.078 228 D CB 0.142 40.911 40.800 -0.052 0.000 1.326 228 D HN 0.221 nan 8.370 nan 0.000 0.622 229 D N -2.032 118.413 120.400 0.076 0.000 2.402 229 D HA 0.076 4.717 4.640 0.001 0.000 0.216 229 D C -0.287 176.107 176.300 0.156 0.000 1.128 229 D CA -0.378 53.720 54.000 0.164 0.000 0.833 229 D CB -0.089 40.858 40.800 0.243 0.000 0.971 229 D HN 0.445 nan 8.370 nan 0.000 0.503 230 E N 1.325 121.549 120.200 0.039 0.000 2.351 230 E HA 0.028 4.379 4.350 0.001 0.000 0.266 230 E C -1.408 175.210 176.600 0.030 0.000 1.031 230 E CA -1.611 54.772 56.400 -0.029 0.000 0.911 230 E CB 1.068 30.766 29.700 -0.002 0.000 0.986 230 E HN -0.077 nan 8.360 nan 0.000 0.446 231 P HA -0.183 nan 4.420 nan 0.000 0.214 231 P C -0.089 177.147 177.300 -0.107 0.000 1.169 231 P CA 1.430 64.436 63.100 -0.156 0.000 0.908 231 P CB 0.037 31.538 31.700 -0.332 0.000 0.791 232 C N -9.238 109.944 119.300 -0.197 0.000 3.167 232 C HA 0.526 4.986 4.460 0.001 0.000 0.348 232 C C -2.997 171.547 174.990 -0.743 0.000 1.394 232 C CA -2.049 56.501 59.018 -0.780 0.000 1.204 232 C CB 0.590 27.742 27.740 -0.981 0.000 1.467 232 C HN -0.077 nan 8.230 nan 0.000 0.446 233 P HA 0.310 nan 4.420 nan 0.000 0.274 233 P C -0.224 176.967 177.300 -0.181 0.000 1.256 233 P CA 0.171 62.879 63.100 -0.653 0.000 0.795 233 P CB 0.507 31.742 31.700 -0.776 0.000 1.038 234 S N 0.295 116.017 115.700 0.037 0.000 2.558 234 S HA -0.003 4.468 4.470 0.001 0.000 0.293 234 S C 1.133 175.916 174.600 0.306 0.000 1.292 234 S CA -0.019 58.256 58.200 0.125 0.000 1.063 234 S CB -0.633 62.634 63.200 0.111 0.000 0.831 234 S HN 0.287 nan 8.310 nan 0.000 0.499 235 L N 2.913 124.284 121.223 0.247 0.000 2.509 235 L HA 0.156 4.496 4.340 0.001 0.000 0.222 235 L C 0.509 177.422 176.870 0.071 0.000 1.123 235 L CA 0.123 55.097 54.840 0.224 0.000 0.856 235 L CB -0.139 41.974 42.059 0.089 0.000 0.985 235 L HN 0.528 nan 8.230 nan 0.000 0.456 236 D N 1.720 122.185 120.400 0.108 0.000 2.736 236 D HA 0.162 4.803 4.640 0.001 0.000 0.228 236 D C -0.380 175.939 176.300 0.031 0.000 1.077 236 D CA 0.523 54.529 54.000 0.010 0.000 1.096 236 D CB -0.541 40.265 40.800 0.010 0.000 1.138 236 D HN 0.146 nan 8.370 nan 0.000 0.461 237 F N -1.860 117.924 119.950 -0.276 0.000 2.770 237 F HA 0.426 4.953 4.527 0.001 0.000 0.313 237 F C -1.802 173.724 175.800 -0.457 0.000 1.154 237 F CA -1.178 56.577 58.000 -0.408 0.000 0.923 237 F CB 1.206 39.955 39.000 -0.419 0.000 1.301 237 F HN -0.357 nan 8.300 nan 0.000 0.449 238 Q N 2.001 121.384 119.800 -0.694 0.000 2.337 238 Q HA 0.410 4.751 4.340 0.001 0.000 0.270 238 Q C -1.589 174.208 176.000 -0.338 0.000 1.043 238 Q CA -0.616 54.798 55.803 -0.650 0.000 0.794 238 Q CB 2.672 31.143 28.738 -0.445 0.000 1.281 238 Q HN 0.682 nan 8.270 nan 0.000 0.446 239 F N 3.115 122.921 119.950 -0.240 0.000 2.484 239 F HA 0.272 4.800 4.527 0.001 0.000 0.360 239 F C 1.052 176.829 175.800 -0.038 0.000 1.101 239 F CA -0.135 57.834 58.000 -0.051 0.000 1.251 239 F CB 0.368 39.320 39.000 -0.079 0.000 1.132 239 F HN 0.374 nan 8.300 nan 0.000 0.570 240 I N -0.954 119.736 120.570 0.200 0.000 3.239 240 I HA 0.633 4.803 4.170 0.001 0.000 0.314 240 I C 0.021 176.159 176.117 0.036 0.000 1.126 240 I CA -0.863 60.495 61.300 0.096 0.000 0.973 240 I CB 2.361 40.415 38.000 0.090 0.000 1.252 240 I HN 0.403 nan 8.210 nan 0.000 0.463 241 S N -0.092 115.601 115.700 -0.012 0.000 2.900 241 S HA 0.413 4.883 4.470 0.001 0.000 0.253 241 S C -0.019 174.529 174.600 -0.086 0.000 1.029 241 S CA -0.345 57.826 58.200 -0.047 0.000 1.096 241 S CB 0.102 63.279 63.200 -0.038 0.000 1.067 241 S HN 0.779 nan 8.310 nan 0.000 0.610 242 Q N 0.045 119.787 119.800 -0.096 0.000 2.472 242 Q HA 0.422 4.762 4.340 0.001 0.000 0.281 242 Q C -1.760 174.180 176.000 -0.101 0.000 0.997 242 Q CA -0.772 54.961 55.803 -0.117 0.000 0.828 242 Q CB 1.679 30.384 28.738 -0.054 0.000 1.443 242 Q HN 0.374 nan 8.270 nan 0.000 0.390 243 Y N 1.005 121.268 120.300 -0.061 0.000 2.550 243 Y HA 0.058 4.609 4.550 0.001 0.000 0.343 243 Y C 0.508 176.337 175.900 -0.118 0.000 1.245 243 Y CA 0.614 58.662 58.100 -0.088 0.000 1.462 243 Y CB 0.421 38.827 38.460 -0.090 0.000 1.340 243 Y HN 0.317 nan 8.280 nan 0.000 0.604 244 R N 3.989 124.507 120.500 0.030 0.000 2.310 244 R HA 0.459 4.800 4.340 0.001 0.000 0.324 244 R C -1.497 174.714 176.300 -0.149 0.000 0.955 244 R CA -0.489 55.529 56.100 -0.138 0.000 0.830 244 R CB 0.292 30.373 30.300 -0.364 0.000 1.154 244 R HN 0.730 nan 8.270 nan 0.000 0.458 245 L N 3.501 124.641 121.223 -0.139 0.000 2.418 245 L HA 0.427 4.767 4.340 0.001 0.000 0.265 245 L C 0.567 177.337 176.870 -0.167 0.000 1.143 245 L CA -0.419 54.323 54.840 -0.163 0.000 0.809 245 L CB 1.600 43.577 42.059 -0.137 0.000 1.124 245 L HN 0.783 nan 8.230 nan 0.000 0.456 246 T N -1.477 112.973 114.554 -0.173 0.000 2.907 246 T HA 0.352 4.702 4.350 0.001 0.000 0.290 246 T C -0.500 174.133 174.700 -0.112 0.000 1.066 246 T CA -1.090 60.929 62.100 -0.136 0.000 1.012 246 T CB 1.226 70.020 68.868 -0.123 0.000 1.184 246 T HN 0.504 nan 8.240 nan 0.000 0.522 247 Q N 0.223 119.977 119.800 -0.076 0.000 2.368 247 Q HA 0.310 4.651 4.340 0.001 0.000 0.331 247 Q C 1.481 177.454 176.000 -0.045 0.000 1.086 247 Q CA 1.426 57.198 55.803 -0.051 0.000 1.031 247 Q CB -0.173 28.545 28.738 -0.033 0.000 1.125 247 Q HN 1.304 nan 8.270 nan 0.000 0.389 248 G N 1.154 109.937 108.800 -0.028 0.000 2.234 248 G HA2 -0.276 3.685 3.960 0.001 0.000 0.260 248 G HA3 -0.276 3.685 3.960 0.001 0.000 0.260 248 G C 0.092 174.998 174.900 0.010 0.000 0.987 248 G CA 0.044 45.145 45.100 0.002 0.000 0.625 248 G HN 0.502 nan 8.290 nan 0.000 0.532 249 V N 2.961 122.823 119.914 -0.086 0.000 2.385 249 V HA 0.520 4.640 4.120 0.001 0.000 0.269 249 V C 0.900 176.936 176.094 -0.098 0.000 1.043 249 V CA -0.220 61.951 62.300 -0.215 0.000 0.906 249 V CB 1.215 32.732 31.823 -0.509 0.000 0.995 249 V HN 0.564 nan 8.190 nan 0.000 0.467 250 I N 5.197 125.810 120.570 0.071 0.000 2.291 250 I HA 0.533 4.704 4.170 0.001 0.000 0.290 250 I C -2.084 174.083 176.117 0.083 0.000 1.050 250 I CA -1.948 59.394 61.300 0.069 0.000 1.245 250 I CB 1.255 39.310 38.000 0.092 0.000 1.405 250 I HN 0.376 nan 8.210 nan 0.000 0.478 251 P HA 0.336 nan 4.420 nan 0.000 0.274 251 P C -2.563 174.752 177.300 0.026 0.000 1.231 251 P CA -1.311 61.792 63.100 0.005 0.000 0.790 251 P CB -0.045 31.637 31.700 -0.031 0.000 0.951 252 P HA 0.044 nan 4.420 nan 0.000 0.263 252 P C -0.030 177.264 177.300 -0.010 0.000 1.195 252 P CA 0.477 63.589 63.100 0.021 0.000 0.762 252 P CB 0.087 31.858 31.700 0.119 0.000 0.799 253 D N 4.928 125.273 120.400 -0.091 0.000 2.371 253 D HA 0.030 4.671 4.640 0.001 0.000 0.256 253 D C -1.584 174.785 176.300 0.114 0.000 1.193 253 D CA -1.694 52.329 54.000 0.039 0.000 0.881 253 D CB 0.945 41.851 40.800 0.177 0.000 1.143 253 D HN 0.158 nan 8.370 nan 0.000 0.473 254 P HA -0.057 nan 4.420 nan 0.000 0.225 254 P C 1.034 178.497 177.300 0.271 0.000 1.156 254 P CA 0.454 63.687 63.100 0.220 0.000 0.787 254 P CB 0.281 32.080 31.700 0.164 0.000 0.802 255 N N -0.035 118.690 118.700 0.041 0.000 2.137 255 N HA -0.161 4.580 4.740 0.001 0.000 0.190 255 N C 0.255 175.507 175.510 -0.430 0.000 1.017 255 N CA 1.139 54.019 53.050 -0.283 0.000 0.859 255 N CB -0.674 37.469 38.487 -0.574 0.000 1.002 255 N HN 0.033 nan 8.380 nan 0.000 0.428 256 F N 0.995 120.933 119.950 -0.021 0.000 2.894 256 F HA 0.390 4.917 4.527 -0.001 0.000 0.310 256 F C 0.236 176.135 175.800 0.165 0.000 1.204 256 F CA -0.326 57.701 58.000 0.045 0.000 1.290 256 F CB -0.293 38.742 39.000 0.059 0.000 1.317 256 F HN -0.071 nan 8.300 nan 0.000 0.545 257 Q N 0.574 120.503 119.800 0.214 0.000 2.274 257 Q HA 0.443 4.784 4.340 0.001 0.000 0.260 257 Q C -0.087 176.035 176.000 0.203 0.000 0.974 257 Q CA -0.832 55.152 55.803 0.301 0.000 0.876 257 Q CB 2.295 31.336 28.738 0.506 0.000 1.297 257 Q HN 0.396 nan 8.270 nan 0.000 0.446 258 S N 0.200 116.052 115.700 0.253 0.000 2.513 258 S HA 0.652 5.122 4.470 0.001 0.000 0.276 258 S C 0.046 174.800 174.600 0.256 0.000 1.254 258 S CA -0.736 57.588 58.200 0.207 0.000 1.053 258 S CB 1.272 64.601 63.200 0.216 0.000 0.958 258 S HN 0.675 nan 8.310 nan 0.000 0.491 259 G N 1.231 110.144 108.800 0.189 0.000 2.574 259 G HA2 0.478 4.438 3.960 0.001 0.000 0.306 259 G HA3 0.478 4.438 3.960 0.001 0.000 0.306 259 G C 0.047 175.033 174.900 0.144 0.000 1.334 259 G CA -0.814 44.417 45.100 0.219 0.000 0.954 259 G HN 1.264 nan 8.290 nan 0.000 0.500 260 C N 2.465 121.850 119.300 0.142 0.000 2.637 260 C HA 0.431 4.892 4.460 0.001 0.000 0.418 260 C C 0.724 175.772 174.990 0.097 0.000 1.319 260 C CA -0.833 58.245 59.018 0.100 0.000 1.949 260 C CB 0.396 28.197 27.740 0.102 0.000 2.639 260 C HN 0.650 nan 8.230 nan 0.000 0.594 261 N N 1.877 120.621 118.700 0.074 0.000 2.235 261 N HA 0.092 4.833 4.740 0.001 0.000 0.231 261 N C 0.836 176.382 175.510 0.061 0.000 1.177 261 N CA 0.165 53.254 53.050 0.065 0.000 0.874 261 N CB 0.449 38.966 38.487 0.051 0.000 1.097 261 N HN 0.973 nan 8.380 nan 0.000 0.518 262 C N 0.717 120.060 119.300 0.073 0.000 2.313 262 C HA 0.281 4.741 4.460 0.001 0.000 0.369 262 C C 1.168 176.200 174.990 0.070 0.000 1.303 262 C CA -1.165 57.897 59.018 0.073 0.000 1.666 262 C CB -2.500 25.296 27.740 0.094 0.000 1.793 262 C HN 0.208 nan 8.230 nan 0.000 0.590 263 S N 0.434 116.170 115.700 0.060 0.000 2.473 263 S HA 0.394 4.865 4.470 0.001 0.000 0.312 263 S C 0.595 175.213 174.600 0.031 0.000 1.087 263 S CA -0.215 58.013 58.200 0.047 0.000 1.077 263 S CB 0.793 64.023 63.200 0.050 0.000 1.065 263 S HN 0.565 nan 8.310 nan 0.000 0.510 264 S N 2.864 118.578 115.700 0.023 0.000 2.412 264 S HA 0.008 4.478 4.470 0.001 0.000 0.199 264 S C 1.392 175.999 174.600 0.011 0.000 1.099 264 S CA 0.965 59.174 58.200 0.016 0.000 1.243 264 S CB -0.496 62.709 63.200 0.010 0.000 0.996 264 S HN 0.691 nan 8.310 nan 0.000 0.402 265 L N 0.511 121.736 121.223 0.005 0.000 2.630 265 L HA 0.487 4.828 4.340 0.001 0.000 0.180 265 L C 1.808 178.677 176.870 -0.000 0.000 1.221 265 L CA 1.508 56.350 54.840 0.003 0.000 0.853 265 L CB -1.433 40.626 42.059 -0.000 0.000 1.172 265 L HN 0.376 nan 8.230 nan 0.000 0.508 266 G N -0.439 108.357 108.800 -0.007 0.000 2.622 266 G HA2 0.209 4.169 3.960 0.001 0.000 0.156 266 G HA3 0.209 4.169 3.960 0.001 0.000 0.156 266 G C 0.740 175.634 174.900 -0.010 0.000 1.775 266 G CA 0.500 45.593 45.100 -0.012 0.000 0.928 266 G HN 0.665 nan 8.290 nan 0.000 0.384 267 G N -1.699 107.088 108.800 -0.023 0.000 2.964 267 G HA2 0.181 4.142 3.960 0.001 0.000 0.191 267 G HA3 0.181 4.142 3.960 0.001 0.000 0.191 267 G C 0.777 175.672 174.900 -0.009 0.000 1.978 267 G CA 1.025 46.116 45.100 -0.014 0.000 0.861 267 G HN 0.616 nan 8.290 nan 0.000 0.584 268 C N 0.218 119.488 119.300 -0.050 0.000 3.385 268 C HA 0.411 4.871 4.460 0.001 0.000 0.288 268 C C -0.682 174.214 174.990 -0.157 0.000 1.429 268 C CA -0.579 58.423 59.018 -0.026 0.000 1.778 268 C CB -1.146 26.677 27.740 0.139 0.000 2.503 268 C HN 0.664 nan 8.230 nan 0.000 0.646 269 D N 0.721 120.989 120.400 -0.220 0.000 4.733 269 D HA -0.136 4.505 4.640 0.001 0.000 0.239 269 D C 0.424 176.472 176.300 -0.421 0.000 1.075 269 D CA 0.323 54.188 54.000 -0.224 0.000 1.258 269 D CB -0.344 40.399 40.800 -0.095 0.000 0.761 269 D HN 0.367 nan 8.370 nan 0.000 0.378 270 L N 1.338 122.282 121.223 -0.465 0.000 2.700 270 L HA -0.043 4.298 4.340 0.001 0.000 0.240 270 L C 1.703 178.507 176.870 -0.110 0.000 1.162 270 L CA 0.519 55.059 54.840 -0.500 0.000 0.874 270 L CB -0.336 41.578 42.059 -0.242 0.000 1.001 270 L HN 0.418 nan 8.230 nan 0.000 0.447 271 N N -0.084 118.577 118.700 -0.065 0.000 2.236 271 N HA 0.043 4.784 4.740 0.001 0.000 0.196 271 N C 0.193 175.749 175.510 0.077 0.000 1.114 271 N CA 0.201 53.268 53.050 0.028 0.000 0.859 271 N CB 0.370 38.862 38.487 0.008 0.000 0.982 271 N HN 0.405 nan 8.380 nan 0.000 0.493 272 N N 1.530 120.296 118.700 0.110 0.000 2.806 272 N HA 0.189 4.930 4.740 0.001 0.000 0.315 272 N C -2.037 173.646 175.510 0.289 0.000 1.738 272 N CA -1.072 52.073 53.050 0.158 0.000 0.993 272 N CB 1.321 39.875 38.487 0.112 0.000 1.324 272 N HN 0.035 nan 8.380 nan 0.000 0.493 273 P HA -0.106 nan 4.420 nan 0.000 0.222 273 P C 0.957 178.300 177.300 0.072 0.000 1.142 273 P CA 1.271 64.502 63.100 0.219 0.000 0.788 273 P CB 0.180 31.987 31.700 0.178 0.000 0.767 274 S N -2.637 113.112 115.700 0.082 0.000 2.582 274 S HA 0.273 4.743 4.470 0.001 0.000 0.234 274 S C 1.370 175.992 174.600 0.036 0.000 0.961 274 S CA -0.394 57.827 58.200 0.034 0.000 0.953 274 S CB -0.153 63.066 63.200 0.032 0.000 0.800 274 S HN 0.105 nan 8.310 nan 0.000 0.471 275 R N -0.586 119.956 120.500 0.069 0.000 2.342 275 R HA 0.301 4.642 4.340 0.001 0.000 0.204 275 R C 0.228 176.562 176.300 0.057 0.000 0.882 275 R CA 0.003 56.142 56.100 0.066 0.000 1.041 275 R CB 0.153 30.511 30.300 0.095 0.000 1.188 275 R HN 0.424 nan 8.270 nan 0.000 0.598 276 C N 2.152 121.486 119.300 0.057 0.000 2.527 276 C HA 0.122 4.582 4.460 0.001 0.000 0.396 276 C C 1.353 176.290 174.990 -0.089 0.000 1.289 276 C CA -0.247 58.777 59.018 0.010 0.000 2.047 276 C CB 0.364 28.094 27.740 -0.017 0.000 2.568 276 C HN 0.498 nan 8.230 nan 0.000 0.573 277 E N 2.288 122.445 120.200 -0.071 0.000 2.479 277 E HA 0.000 4.351 4.350 0.001 0.000 0.193 277 E C 1.382 177.839 176.600 -0.238 0.000 1.049 277 E CA 0.273 56.605 56.400 -0.113 0.000 0.870 277 E CB 0.057 29.734 29.700 -0.038 0.000 0.944 277 E HN 0.793 nan 8.360 nan 0.000 0.492 278 C N 0.506 119.639 119.300 -0.279 0.000 2.563 278 C HA 0.150 4.611 4.460 0.001 0.000 0.268 278 C C 1.995 176.562 174.990 -0.704 0.000 1.365 278 C CA 0.134 58.813 59.018 -0.564 0.000 1.754 278 C CB -0.522 27.129 27.740 -0.149 0.000 1.932 278 C HN 0.425 nan 8.230 nan 0.000 0.536 279 L N -0.098 120.822 121.223 -0.506 0.000 2.616 279 L HA 0.120 4.461 4.340 0.001 0.000 0.229 279 L C 1.422 178.024 176.870 -0.447 0.000 1.110 279 L CA 0.424 54.960 54.840 -0.506 0.000 0.884 279 L CB -0.551 41.241 42.059 -0.445 0.000 1.115 279 L HN 0.191 nan 8.230 nan 0.000 0.481 280 D N 1.102 121.272 120.400 -0.384 0.000 2.389 280 D HA -0.170 4.471 4.640 0.001 0.000 0.221 280 D C 0.779 176.894 176.300 -0.309 0.000 0.974 280 D CA 1.109 54.941 54.000 -0.280 0.000 0.923 280 D CB -0.051 40.625 40.800 -0.207 0.000 0.892 280 D HN 0.399 nan 8.370 nan 0.000 0.518 281 D N -0.311 119.796 120.400 -0.489 0.000 2.363 281 D HA 0.104 4.745 4.640 0.001 0.000 0.226 281 D C 0.054 176.186 176.300 -0.280 0.000 1.020 281 D CA 0.265 53.996 54.000 -0.448 0.000 0.892 281 D CB 0.310 40.640 40.800 -0.782 0.000 0.900 281 D HN 0.034 nan 8.370 nan 0.000 0.531 282 L N 0.337 121.419 121.223 -0.234 0.000 3.481 282 L HA 0.210 4.551 4.340 0.001 0.000 0.267 282 L C -2.378 174.435 176.870 -0.095 0.000 0.972 282 L CA -0.441 54.330 54.840 -0.115 0.000 1.150 282 L CB 1.738 43.772 42.059 -0.043 0.000 1.902 282 L HN -0.265 nan 8.230 nan 0.000 0.561 283 D N 4.404 124.769 120.400 -0.059 0.000 2.440 283 D HA 0.527 5.167 4.640 0.001 0.000 0.252 283 D C -0.361 175.933 176.300 -0.009 0.000 1.180 283 D CA 0.132 54.110 54.000 -0.038 0.000 0.894 283 D CB 1.338 42.112 40.800 -0.043 0.000 1.111 283 D HN 0.804 nan 8.370 nan 0.000 0.544 284 E N 1.864 122.073 120.200 0.014 0.000 4.347 284 E HA 0.229 4.579 4.350 0.001 0.000 0.170 284 E C -2.209 174.421 176.600 0.049 0.000 1.224 284 E CA -0.512 55.903 56.400 0.026 0.000 0.735 284 E CB 0.394 30.111 29.700 0.028 0.000 2.611 284 E HN 0.235 nan 8.360 nan 0.000 0.520 285 P HA 0.120 nan 4.420 nan 0.000 0.237 285 P C -0.803 176.628 177.300 0.218 0.000 1.788 285 P CA 0.253 63.403 63.100 0.084 0.000 1.061 285 P CB -0.582 31.144 31.700 0.045 0.000 1.967 286 T N 4.713 119.360 114.554 0.155 0.000 2.933 286 T HA 0.136 4.486 4.350 0.001 0.000 0.306 286 T C 0.439 175.321 174.700 0.303 0.000 1.045 286 T CA 0.758 62.954 62.100 0.159 0.000 1.143 286 T CB -0.187 68.716 68.868 0.057 0.000 1.003 286 T HN 0.618 nan 8.240 nan 0.000 0.540 287 H N 0.080 119.152 119.070 0.003 0.000 2.915 287 H HA 0.164 4.720 4.556 0.001 0.000 0.263 287 H C -1.811 173.542 175.328 0.041 0.000 1.373 287 H CA -1.194 54.900 56.048 0.076 0.000 1.354 287 H CB -0.418 29.394 29.762 0.084 0.000 1.866 287 H HN 0.397 nan 8.280 nan 0.000 0.479 288 F N 1.286 121.232 119.950 -0.006 0.000 2.429 288 F HA 0.454 4.982 4.527 0.001 0.000 0.348 288 F C 1.987 177.681 175.800 -0.177 0.000 1.109 288 F CA 0.678 58.636 58.000 -0.070 0.000 1.232 288 F CB 1.173 40.206 39.000 0.054 0.000 1.157 288 F HN 0.834 nan 8.300 nan 0.000 0.564 289 A N 3.122 125.812 122.820 -0.218 0.000 1.986 289 A HA -0.137 4.183 4.320 0.001 0.000 0.220 289 A C 0.080 177.378 177.584 -0.477 0.000 1.171 289 A CA 1.426 53.161 52.037 -0.504 0.000 0.640 289 A CB -0.987 17.485 19.000 -0.881 0.000 0.811 289 A HN 0.651 nan 8.150 nan 0.000 0.451 290 Y N -0.435 119.939 120.300 0.123 0.000 2.567 290 Y HA 0.498 5.048 4.550 0.001 0.000 0.333 290 Y C 0.298 176.263 175.900 0.107 0.000 1.106 290 Y CA -1.441 56.715 58.100 0.093 0.000 1.157 290 Y CB 0.836 39.347 38.460 0.085 0.000 1.277 290 Y HN 0.305 nan 8.280 nan 0.000 0.490 291 D N -0.073 120.478 120.400 0.252 0.000 2.539 291 D HA 0.459 5.100 4.640 0.001 0.000 0.280 291 D C 0.915 177.287 176.300 0.120 0.000 1.208 291 D CA -0.335 53.758 54.000 0.154 0.000 1.088 291 D CB 0.255 41.127 40.800 0.120 0.000 1.149 291 D HN 0.545 nan 8.370 nan 0.000 0.596 292 A N -1.033 121.831 122.820 0.073 0.000 1.968 292 A HA -0.163 4.157 4.320 0.001 0.000 0.217 292 A C 1.907 179.518 177.584 0.046 0.000 1.169 292 A CA 1.010 53.072 52.037 0.043 0.000 0.638 292 A CB -0.743 18.274 19.000 0.028 0.000 0.812 292 A HN 0.463 nan 8.150 nan 0.000 0.446 293 Q N -0.997 118.841 119.800 0.064 0.000 2.364 293 Q HA 0.048 4.389 4.340 0.001 0.000 0.207 293 Q C 1.388 177.427 176.000 0.065 0.000 0.970 293 Q CA 1.031 56.873 55.803 0.065 0.000 0.888 293 Q CB -0.761 28.024 28.738 0.079 0.000 0.951 293 Q HN 1.158 nan 8.270 nan 0.000 0.469 294 G N 0.903 109.748 108.800 0.075 0.000 2.175 294 G HA2 -0.296 3.664 3.960 0.001 0.000 0.244 294 G HA3 -0.296 3.664 3.960 0.001 0.000 0.244 294 G C 0.012 174.992 174.900 0.134 0.000 0.982 294 G CA 0.150 45.270 45.100 0.033 0.000 0.641 294 G HN 0.359 nan 8.290 nan 0.000 0.527 295 R N -0.455 120.163 120.500 0.196 0.000 2.560 295 R HA 0.578 4.919 4.340 0.001 0.000 0.270 295 R C 0.323 176.806 176.300 0.304 0.000 1.074 295 R CA -0.280 55.971 56.100 0.252 0.000 1.140 295 R CB 1.739 32.140 30.300 0.168 0.000 1.073 295 R HN 0.291 nan 8.270 nan 0.000 0.527 296 V N 3.752 123.789 119.914 0.206 0.000 2.405 296 V HA 0.107 4.228 4.120 0.001 0.000 0.264 296 V C 0.219 176.280 176.094 -0.055 0.000 1.048 296 V CA -0.193 62.048 62.300 -0.098 0.000 0.966 296 V CB -0.054 31.294 31.823 -0.792 0.000 1.015 296 V HN 0.592 nan 8.190 nan 0.000 0.477 297 R N 4.738 125.238 120.500 -0.001 0.000 2.740 297 R HA 0.055 4.396 4.340 0.001 0.000 0.263 297 R C 1.405 177.735 176.300 0.051 0.000 0.997 297 R CA 0.502 56.636 56.100 0.056 0.000 1.108 297 R CB 0.272 30.643 30.300 0.119 0.000 0.969 297 R HN 0.875 nan 8.270 nan 0.000 0.431 298 A N 1.907 124.761 122.820 0.056 0.000 2.169 298 A HA -0.081 4.240 4.320 0.001 0.000 0.212 298 A C 0.801 178.425 177.584 0.067 0.000 1.153 298 A CA 0.969 53.040 52.037 0.057 0.000 0.756 298 A CB -0.060 18.964 19.000 0.039 0.000 0.813 298 A HN 0.832 nan 8.150 nan 0.000 0.471 299 D N -1.038 119.402 120.400 0.065 0.000 2.363 299 D HA 0.039 4.679 4.640 0.001 0.000 0.214 299 D C -0.149 176.305 176.300 0.255 0.000 1.093 299 D CA 0.192 54.221 54.000 0.049 0.000 0.837 299 D CB -0.372 40.330 40.800 -0.163 0.000 0.948 299 D HN 0.081 nan 8.370 nan 0.000 0.507 300 T N 0.582 115.307 114.554 0.285 0.000 2.845 300 T HA 0.518 4.869 4.350 0.001 0.000 0.288 300 T C 0.827 175.687 174.700 0.266 0.000 0.980 300 T CA -0.396 61.862 62.100 0.263 0.000 1.071 300 T CB 1.864 70.760 68.868 0.047 0.000 0.941 300 T HN 0.182 nan 8.240 nan 0.000 0.487 301 G N 0.920 109.840 108.800 0.200 0.000 2.504 301 G HA2 0.459 4.420 3.960 0.001 0.000 0.257 301 G HA3 0.459 4.420 3.960 0.001 0.000 0.257 301 G C 0.965 175.952 174.900 0.146 0.000 1.451 301 G CA -0.144 45.072 45.100 0.193 0.000 1.059 301 G HN 0.803 nan 8.290 nan 0.000 0.550 302 A N -1.474 121.177 122.820 -0.281 0.000 2.276 302 A HA 0.501 4.821 4.320 0.001 0.000 0.212 302 A C 0.105 177.395 177.584 -0.489 0.000 1.230 302 A CA 0.204 51.629 52.037 -1.021 0.000 0.844 302 A CB -0.247 17.851 19.000 -1.503 0.000 0.860 302 A HN 0.433 nan 8.150 nan 0.000 0.486 303 V N 0.918 120.695 119.914 -0.228 0.000 2.525 303 V HA 0.389 4.509 4.120 0.001 0.000 0.299 303 V C -0.703 175.217 176.094 -0.290 0.000 1.034 303 V CA -0.399 61.748 62.300 -0.255 0.000 0.863 303 V CB 1.661 33.325 31.823 -0.265 0.000 0.999 303 V HN 0.323 nan 8.190 nan 0.000 0.423 304 I N 4.751 125.156 120.570 -0.274 0.000 2.378 304 I HA 0.438 4.608 4.170 0.001 0.000 0.291 304 I C -1.219 174.724 176.117 -0.290 0.000 0.992 304 I CA -0.657 60.500 61.300 -0.238 0.000 1.154 304 I CB 1.666 39.625 38.000 -0.068 0.000 1.315 304 I HN 0.514 nan 8.210 nan 0.000 0.448 305 Y N 5.068 125.379 120.300 0.018 0.000 2.504 305 Y HA 0.333 4.883 4.550 0.001 0.000 0.339 305 Y C 0.427 176.421 175.900 0.156 0.000 0.974 305 Y CA -0.566 57.599 58.100 0.108 0.000 1.232 305 Y CB 0.522 38.966 38.460 -0.028 0.000 1.108 305 Y HN 0.486 nan 8.280 nan 0.000 0.509 306 E N 1.296 121.697 120.200 0.335 0.000 2.250 306 E HA 0.336 4.687 4.350 0.001 0.000 0.269 306 E C -0.542 176.240 176.600 0.304 0.000 1.018 306 E CA -0.794 55.782 56.400 0.293 0.000 0.873 306 E CB 1.402 31.230 29.700 0.213 0.000 1.134 306 E HN 0.487 nan 8.360 nan 0.000 0.403 307 C N 2.460 121.906 119.300 0.242 0.000 2.676 307 C HA 0.107 4.567 4.460 0.001 0.000 0.416 307 C C 0.845 175.915 174.990 0.133 0.000 1.299 307 C CA -0.520 58.624 59.018 0.210 0.000 2.048 307 C CB -0.693 27.153 27.740 0.177 0.000 2.713 307 C HN 0.627 nan 8.230 nan 0.000 0.624 308 N N 0.810 119.585 118.700 0.125 0.000 2.476 308 N HA 0.184 4.925 4.740 0.001 0.000 0.287 308 N C 1.062 176.544 175.510 -0.046 0.000 1.262 308 N CA -0.086 52.978 53.050 0.024 0.000 0.980 308 N CB 0.587 39.114 38.487 0.066 0.000 1.163 308 N HN 0.764 nan 8.380 nan 0.000 0.592 309 S N -0.804 114.757 115.700 -0.232 0.000 2.522 309 S HA 0.051 4.522 4.470 0.001 0.000 0.227 309 S C 0.969 175.426 174.600 -0.239 0.000 0.986 309 S CA 0.485 58.513 58.200 -0.286 0.000 0.929 309 S CB -0.336 62.593 63.200 -0.452 0.000 0.769 309 S HN 0.407 nan 8.310 nan 0.000 0.529 310 F N 1.759 121.731 119.950 0.037 0.000 2.732 310 F HA 0.416 4.944 4.527 0.002 0.000 0.303 310 F C 1.114 176.942 175.800 0.048 0.000 1.110 310 F CA -1.848 56.173 58.000 0.036 0.000 1.355 310 F CB -0.977 38.045 39.000 0.038 0.000 1.081 310 F HN 0.227 nan 8.300 nan 0.000 0.565 311 C N -0.135 119.274 119.300 0.183 0.000 2.345 311 C HA 0.357 4.817 4.460 0.001 0.000 0.369 311 C C 1.910 176.963 174.990 0.105 0.000 1.273 311 C CA -0.084 59.020 59.018 0.144 0.000 2.310 311 C CB 1.215 29.034 27.740 0.133 0.000 2.219 311 C HN 0.481 nan 8.230 nan 0.000 0.587 312 S N -0.939 114.814 115.700 0.088 0.000 2.524 312 S HA 0.063 4.534 4.470 0.001 0.000 0.215 312 S C 0.498 175.128 174.600 0.051 0.000 0.986 312 S CA -0.276 57.963 58.200 0.065 0.000 0.911 312 S CB -0.849 62.386 63.200 0.058 0.000 0.805 312 S HN 0.872 nan 8.310 nan 0.000 0.501 313 C N 3.275 122.608 119.300 0.056 0.000 2.595 313 C HA 0.768 5.228 4.460 0.001 0.000 0.384 313 C C 1.289 176.297 174.990 0.029 0.000 1.289 313 C CA -0.930 58.114 59.018 0.043 0.000 2.372 313 C CB 0.038 27.811 27.740 0.054 0.000 2.593 313 C HN 0.530 nan 8.230 nan 0.000 0.639 314 S N 2.590 118.300 115.700 0.017 0.000 2.641 314 S HA 0.242 4.713 4.470 0.001 0.000 0.261 314 S C 0.874 175.475 174.600 0.002 0.000 1.257 314 S CA -0.499 57.705 58.200 0.007 0.000 0.983 314 S CB 0.264 63.464 63.200 0.001 0.000 0.990 314 S HN 0.726 nan 8.310 nan 0.000 0.572 315 M N 0.634 120.230 119.600 -0.008 0.000 2.632 315 M HA 0.056 4.536 4.480 0.001 0.000 0.256 315 M C 1.032 177.318 176.300 -0.022 0.000 1.080 315 M CA 0.920 56.210 55.300 -0.017 0.000 1.084 315 M CB -1.313 31.273 32.600 -0.023 0.000 1.439 315 M HN 0.663 nan 8.290 nan 0.000 0.509 316 E N -0.891 119.299 120.200 -0.017 0.000 2.474 316 E HA 0.016 4.366 4.350 0.001 0.000 0.194 316 E C 0.490 177.076 176.600 -0.023 0.000 1.041 316 E CA -0.039 56.347 56.400 -0.023 0.000 0.874 316 E CB -0.596 29.093 29.700 -0.018 0.000 0.914 316 E HN 0.388 nan 8.360 nan 0.000 0.498 317 C N 3.563 122.857 119.300 -0.009 0.000 2.519 317 C HA 0.007 4.468 4.460 0.001 0.000 0.402 317 C C -1.099 173.889 174.990 -0.003 0.000 1.475 317 C CA -1.234 57.787 59.018 0.004 0.000 1.504 317 C CB -0.068 27.695 27.740 0.039 0.000 2.454 317 C HN 0.099 nan 8.230 nan 0.000 0.615 318 P HA -0.109 nan 4.420 nan 0.000 0.229 318 P C 0.544 177.877 177.300 0.054 0.000 1.147 318 P CA 1.381 64.463 63.100 -0.029 0.000 0.766 318 P CB -0.137 31.530 31.700 -0.055 0.000 0.775 319 N N -0.904 117.880 118.700 0.141 0.000 2.328 319 N HA 0.120 4.861 4.740 0.001 0.000 0.247 319 N C 0.323 175.953 175.510 0.200 0.000 1.165 319 N CA -0.066 53.184 53.050 0.334 0.000 0.873 319 N CB -0.051 38.742 38.487 0.510 0.000 1.125 319 N HN -0.103 nan 8.380 nan 0.000 0.513 320 R N -0.693 119.821 120.500 0.023 0.000 2.642 320 R HA 0.226 4.567 4.340 0.001 0.000 0.435 320 R C 0.828 177.031 176.300 -0.163 0.000 1.046 320 R CA -0.042 56.042 56.100 -0.026 0.000 1.103 320 R CB 0.529 30.820 30.300 -0.016 0.000 1.425 320 R HN -0.017 nan 8.270 nan 0.000 0.586 321 V N 0.180 119.887 119.914 -0.344 0.000 2.215 321 V HA -0.317 3.804 4.120 0.001 0.000 0.246 321 V C 2.212 177.998 176.094 -0.513 0.000 1.047 321 V CA 2.225 64.230 62.300 -0.491 0.000 0.999 321 V CB -0.390 30.885 31.823 -0.913 0.000 0.635 321 V HN 0.133 nan 8.190 nan 0.000 0.450 322 V N -0.311 119.252 119.914 -0.586 0.000 2.250 322 V HA -0.433 3.688 4.120 0.001 0.000 0.253 322 V C 2.519 178.341 176.094 -0.453 0.000 1.065 322 V CA 2.614 64.404 62.300 -0.851 0.000 1.039 322 V CB -1.015 30.583 31.823 -0.376 0.000 0.647 322 V HN 0.627 nan 8.190 nan 0.000 0.446 323 Q N -0.674 118.993 119.800 -0.223 0.000 2.152 323 Q HA -0.245 4.096 4.340 0.001 0.000 0.206 323 Q C 2.437 178.370 176.000 -0.111 0.000 0.985 323 Q CA 1.734 57.464 55.803 -0.122 0.000 0.863 323 Q CB -0.289 28.405 28.738 -0.074 0.000 0.904 323 Q HN 0.588 nan 8.270 nan 0.000 0.422 324 R N -0.244 120.172 120.500 -0.140 0.000 2.189 324 R HA 0.014 4.354 4.340 0.001 0.000 0.223 324 R C 0.812 177.095 176.300 -0.029 0.000 1.092 324 R CA 0.550 56.600 56.100 -0.083 0.000 0.989 324 R CB -0.031 30.216 30.300 -0.089 0.000 0.876 324 R HN 0.324 nan 8.270 nan 0.000 0.457 325 G N 0.907 109.701 108.800 -0.010 0.000 2.685 325 G HA2 -0.300 3.661 3.960 0.001 0.000 0.387 325 G HA3 -0.300 3.661 3.960 0.001 0.000 0.387 325 G C -0.794 174.321 174.900 0.359 0.000 1.324 325 G CA -0.323 44.889 45.100 0.186 0.000 0.878 325 G HN 0.368 nan 8.290 nan 0.000 0.527 326 R N -0.666 119.981 120.500 0.246 0.000 2.817 326 R HA 0.414 4.754 4.340 0.001 0.000 0.264 326 R C 1.756 178.099 176.300 0.071 0.000 1.009 326 R CA 1.519 57.670 56.100 0.084 0.000 1.133 326 R CB 0.123 30.413 30.300 -0.017 0.000 1.013 326 R HN 1.312 nan 8.270 nan 0.000 0.453 327 T N -0.488 114.084 114.554 0.031 0.000 3.147 327 T HA 0.215 4.566 4.350 0.001 0.000 0.275 327 T C 0.323 175.027 174.700 0.006 0.000 0.879 327 T CA -0.497 61.619 62.100 0.028 0.000 0.863 327 T CB 0.172 69.069 68.868 0.048 0.000 1.236 327 T HN 0.265 nan 8.240 nan 0.000 0.582 328 L N 3.765 124.979 121.223 -0.014 0.000 2.312 328 L HA 0.513 4.853 4.340 0.001 0.000 0.281 328 L C -2.408 174.458 176.870 -0.006 0.000 1.070 328 L CA -2.488 52.344 54.840 -0.013 0.000 0.805 328 L CB 1.334 43.374 42.059 -0.032 0.000 1.174 328 L HN 0.012 nan 8.230 nan 0.000 0.434 329 P HA 0.287 nan 4.420 nan 0.000 0.287 329 P C -1.096 176.216 177.300 0.020 0.000 1.294 329 P CA -0.193 62.910 63.100 0.004 0.000 0.776 329 P CB 1.096 32.799 31.700 0.006 0.000 0.889 330 L N 2.383 123.625 121.223 0.032 0.000 2.313 330 L HA 0.597 4.938 4.340 0.001 0.000 0.268 330 L C 0.603 177.524 176.870 0.086 0.000 1.010 330 L CA -0.827 54.057 54.840 0.074 0.000 0.814 330 L CB 1.848 43.979 42.059 0.121 0.000 1.304 330 L HN 0.346 nan 8.230 nan 0.000 0.441 331 E N 1.435 121.716 120.200 0.134 0.000 2.241 331 E HA 0.427 4.778 4.350 0.001 0.000 0.263 331 E C -1.344 175.410 176.600 0.257 0.000 0.882 331 E CA -0.578 55.914 56.400 0.154 0.000 0.769 331 E CB 1.531 31.304 29.700 0.123 0.000 1.185 331 E HN 0.458 nan 8.360 nan 0.000 0.415 332 I N 6.379 127.051 120.570 0.170 0.000 2.396 332 I HA 0.239 4.409 4.170 0.001 0.000 0.289 332 I C -0.174 176.094 176.117 0.252 0.000 1.056 332 I CA -0.259 61.105 61.300 0.107 0.000 1.365 332 I CB -0.067 37.806 38.000 -0.210 0.000 1.407 332 I HN 0.431 nan 8.210 nan 0.000 0.509 333 F N 4.695 124.765 119.950 0.200 0.000 2.640 333 F HA 0.710 5.238 4.527 0.001 0.000 0.324 333 F C -0.729 175.271 175.800 0.333 0.000 1.077 333 F CA -1.529 56.626 58.000 0.258 0.000 0.965 333 F CB 1.125 40.202 39.000 0.128 0.000 1.351 333 F HN 0.092 nan 8.300 nan 0.000 0.487 334 K N 1.986 122.445 120.400 0.098 0.000 2.234 334 K HA 0.390 4.711 4.320 0.001 0.000 0.277 334 K C -0.363 176.125 176.600 -0.186 0.000 1.038 334 K CA -0.199 55.829 56.287 -0.432 0.000 0.888 334 K CB 0.744 32.824 32.500 -0.701 0.000 1.091 334 K HN 0.887 nan 8.250 nan 0.000 0.467 335 T N 0.679 115.039 114.554 -0.324 0.000 2.816 335 T HA 0.274 4.625 4.350 0.001 0.000 0.282 335 T C 0.933 175.581 174.700 -0.087 0.000 0.993 335 T CA -0.451 61.614 62.100 -0.058 0.000 0.994 335 T CB 1.117 69.930 68.868 -0.092 0.000 1.025 335 T HN 0.568 nan 8.240 nan 0.000 0.529 336 K N 0.340 120.731 120.400 -0.015 0.000 2.005 336 K HA 0.004 4.324 4.320 0.001 0.000 0.206 336 K C 2.302 178.863 176.600 -0.064 0.000 1.044 336 K CA 1.289 57.551 56.287 -0.042 0.000 0.942 336 K CB 0.003 32.499 32.500 -0.008 0.000 0.727 336 K HN 0.696 nan 8.250 nan 0.000 0.439 337 E N 0.223 120.395 120.200 -0.045 0.000 2.415 337 E HA 0.036 4.387 4.350 0.001 0.000 0.197 337 E C -0.016 176.547 176.600 -0.062 0.000 1.007 337 E CA 0.294 56.666 56.400 -0.048 0.000 0.890 337 E CB 0.565 30.249 29.700 -0.027 0.000 0.891 337 E HN 0.155 nan 8.360 nan 0.000 0.496 338 K N 0.036 120.392 120.400 -0.073 0.000 2.245 338 K HA 0.389 4.710 4.320 0.001 0.000 0.234 338 K C 0.661 177.177 176.600 -0.140 0.000 1.021 338 K CA -0.544 55.695 56.287 -0.079 0.000 0.898 338 K CB 1.251 33.719 32.500 -0.053 0.000 1.163 338 K HN -0.052 nan 8.250 nan 0.000 0.459 339 G N 0.419 109.150 108.800 -0.116 0.000 2.679 339 G HA2 -0.024 3.937 3.960 0.001 0.000 0.158 339 G HA3 -0.024 3.937 3.960 0.001 0.000 0.158 339 G C -0.832 173.906 174.900 -0.270 0.000 1.702 339 G CA -0.355 44.637 45.100 -0.179 0.000 1.041 339 G HN 0.509 nan 8.290 nan 0.000 0.507 340 W N -0.540 120.684 121.300 -0.126 0.000 2.251 340 W HA 0.560 5.221 4.660 0.001 0.000 0.329 340 W C 0.624 176.986 176.519 -0.262 0.000 1.234 340 W CA 0.292 57.494 57.345 -0.239 0.000 1.228 340 W CB 1.102 30.451 29.460 -0.186 0.000 1.135 340 W HN 0.625 nan 8.180 nan 0.000 0.576 341 G N -0.202 108.398 108.800 -0.333 0.000 3.105 341 G HA2 0.738 4.699 3.960 0.001 0.000 0.277 341 G HA3 0.738 4.699 3.960 0.001 0.000 0.277 341 G C -1.958 172.884 174.900 -0.096 0.000 1.375 341 G CA -0.873 44.054 45.100 -0.288 0.000 0.962 341 G HN 0.310 nan 8.290 nan 0.000 0.541 342 V N 0.560 120.648 119.914 0.290 0.000 2.733 342 V HA 0.629 4.749 4.120 0.001 0.000 0.306 342 V C -0.323 176.069 176.094 0.496 0.000 1.084 342 V CA -0.876 61.713 62.300 0.483 0.000 0.905 342 V CB 1.623 33.802 31.823 0.594 0.000 1.010 342 V HN 1.051 nan 8.190 nan 0.000 0.424 343 R N 1.908 122.669 120.500 0.435 0.000 2.892 343 R HA 0.829 5.169 4.340 0.001 0.000 0.265 343 R C -0.371 175.986 176.300 0.095 0.000 1.025 343 R CA -0.547 55.659 56.100 0.175 0.000 0.982 343 R CB 1.948 32.219 30.300 -0.049 0.000 1.185 343 R HN 0.557 nan 8.270 nan 0.000 0.484 344 S N 0.087 115.802 115.700 0.025 0.000 2.632 344 S HA 0.298 4.768 4.470 0.001 0.000 0.271 344 S C 0.706 175.313 174.600 0.010 0.000 1.260 344 S CA -0.803 57.407 58.200 0.016 0.000 1.010 344 S CB 0.630 63.819 63.200 -0.018 0.000 0.965 344 S HN 0.622 nan 8.310 nan 0.000 0.534 345 L N 1.860 123.093 121.223 0.018 0.000 2.664 345 L HA 0.388 4.729 4.340 0.001 0.000 0.233 345 L C 0.980 177.868 176.870 0.029 0.000 1.113 345 L CA 0.141 54.992 54.840 0.017 0.000 0.896 345 L CB 0.112 42.183 42.059 0.020 0.000 1.163 345 L HN 0.489 nan 8.230 nan 0.000 0.497 346 R N -0.950 119.572 120.500 0.036 0.000 2.867 346 R HA 0.331 4.672 4.340 0.001 0.000 0.268 346 R C -1.209 175.148 176.300 0.095 0.000 1.014 346 R CA -0.906 55.236 56.100 0.071 0.000 0.946 346 R CB 2.092 32.428 30.300 0.060 0.000 1.208 346 R HN -0.218 nan 8.270 nan 0.000 0.477 347 F N 1.380 121.332 119.950 0.003 0.000 2.495 347 F HA 0.445 4.973 4.527 0.001 0.000 0.365 347 F C -0.625 175.183 175.800 0.014 0.000 1.090 347 F CA -0.282 57.721 58.000 0.006 0.000 1.235 347 F CB 0.774 39.779 39.000 0.007 0.000 1.119 347 F HN 0.490 nan 8.300 nan 0.000 0.562 348 A N 7.751 130.075 122.820 -0.827 0.000 2.311 348 A HA 0.651 4.972 4.320 0.001 0.000 0.306 348 A C -2.880 174.163 177.584 -0.903 0.000 1.189 348 A CA -1.939 49.700 52.037 -0.665 0.000 0.791 348 A CB 0.605 19.429 19.000 -0.294 0.000 1.172 348 A HN 0.569 nan 8.150 nan 0.000 0.481 349 P HA 0.293 nan 4.420 nan 0.000 0.271 349 P C 0.190 177.413 177.300 -0.129 0.000 1.216 349 P CA 0.111 63.018 63.100 -0.321 0.000 0.771 349 P CB 0.911 32.589 31.700 -0.036 0.000 0.864 350 A N 3.357 126.146 122.820 -0.051 0.000 2.565 350 A HA 0.376 4.697 4.320 0.001 0.000 0.237 350 A C 1.547 179.172 177.584 0.069 0.000 1.053 350 A CA 1.011 53.059 52.037 0.019 0.000 0.755 350 A CB -1.384 17.640 19.000 0.040 0.000 0.980 350 A HN 0.883 nan 8.150 nan 0.000 0.506 351 G N 1.649 110.524 108.800 0.126 0.000 2.176 351 G HA2 -0.176 3.784 3.960 0.001 0.000 0.232 351 G HA3 -0.176 3.784 3.960 0.001 0.000 0.232 351 G C 0.384 175.467 174.900 0.304 0.000 0.986 351 G CA 0.342 45.544 45.100 0.169 0.000 0.643 351 G HN 1.202 nan 8.290 nan 0.000 0.522 352 T N 1.628 116.328 114.554 0.243 0.000 2.869 352 T HA 0.489 4.840 4.350 0.001 0.000 0.295 352 T C 0.056 174.919 174.700 0.272 0.000 0.987 352 T CA -0.156 62.084 62.100 0.233 0.000 1.109 352 T CB 1.296 70.197 68.868 0.055 0.000 0.932 352 T HN 0.521 nan 8.240 nan 0.000 0.518 353 F N 3.186 123.142 119.950 0.010 0.000 2.450 353 F HA 0.385 4.913 4.527 0.001 0.000 0.339 353 F C 0.557 176.198 175.800 -0.264 0.000 1.146 353 F CA -0.557 57.102 58.000 -0.568 0.000 1.267 353 F CB 0.213 38.870 39.000 -0.572 0.000 1.178 353 F HN 0.543 nan 8.300 nan 0.000 0.585 354 I N 0.952 120.737 120.570 -1.308 0.000 3.650 354 I HA 0.174 4.345 4.170 0.001 0.000 0.261 354 I C 0.171 175.653 176.117 -1.058 0.000 1.154 354 I CA 0.446 61.251 61.300 -0.825 0.000 1.418 354 I CB 0.815 38.619 38.000 -0.326 0.000 1.539 354 I HN 0.661 nan 8.210 nan 0.000 0.449 355 T N -0.807 113.070 114.554 -1.129 0.000 2.800 355 T HA 0.255 4.606 4.350 0.001 0.000 0.327 355 T C -1.818 172.905 174.700 0.040 0.000 1.838 355 T CA -0.677 61.140 62.100 -0.472 0.000 1.024 355 T CB 0.461 69.264 68.868 -0.108 0.000 1.755 355 T HN 0.112 nan 8.240 nan 0.000 0.507 356 C N 2.426 121.825 119.300 0.163 0.000 2.364 356 C HA 0.598 5.058 4.460 0.001 0.000 0.356 356 C C -0.310 174.698 174.990 0.031 0.000 1.201 356 C CA -0.684 58.398 59.018 0.107 0.000 2.227 356 C CB -0.074 27.693 27.740 0.045 0.000 2.387 356 C HN 0.807 nan 8.230 nan 0.000 0.546 357 Y N 2.683 122.853 120.300 -0.218 0.000 2.504 357 Y HA 0.505 5.055 4.550 0.001 0.000 0.351 357 Y C -0.021 175.765 175.900 -0.190 0.000 0.988 357 Y CA 0.102 58.066 58.100 -0.226 0.000 1.239 357 Y CB -0.191 37.928 38.460 -0.570 0.000 1.128 357 Y HN 0.508 nan 8.280 nan 0.000 0.525 358 L N 4.941 125.919 121.223 -0.408 0.000 2.400 358 L HA 0.886 5.226 4.340 0.001 0.000 0.264 358 L C 0.606 177.354 176.870 -0.204 0.000 1.061 358 L CA -0.419 54.228 54.840 -0.322 0.000 0.799 358 L CB 1.453 43.343 42.059 -0.283 0.000 1.240 358 L HN 0.794 nan 8.230 nan 0.000 0.461 359 G N -0.114 108.701 108.800 0.024 0.000 2.343 359 G HA2 0.069 4.030 3.960 0.001 0.000 0.289 359 G HA3 0.069 4.030 3.960 0.001 0.000 0.289 359 G C -1.754 173.221 174.900 0.126 0.000 1.295 359 G CA -0.874 44.269 45.100 0.072 0.000 0.869 359 G HN 0.467 nan 8.290 nan 0.000 0.522 360 E N -0.483 119.748 120.200 0.051 0.000 2.316 360 E HA 0.400 4.751 4.350 0.001 0.000 0.275 360 E C -0.220 176.349 176.600 -0.052 0.000 1.029 360 E CA -0.384 55.988 56.400 -0.047 0.000 0.871 360 E CB 2.090 31.752 29.700 -0.065 0.000 1.022 360 E HN 0.272 nan 8.360 nan 0.000 0.418 361 V N 5.832 125.654 119.914 -0.154 0.000 2.368 361 V HA 0.228 4.349 4.120 0.001 0.000 0.266 361 V C 0.334 176.283 176.094 -0.241 0.000 1.045 361 V CA -0.216 61.927 62.300 -0.262 0.000 0.899 361 V CB -0.414 31.149 31.823 -0.434 0.000 1.006 361 V HN 0.480 nan 8.190 nan 0.000 0.470 362 I N 2.095 122.576 120.570 -0.148 0.000 2.693 362 I HA 0.766 4.936 4.170 0.001 0.000 0.303 362 I C 0.429 176.530 176.117 -0.027 0.000 1.025 362 I CA -0.618 60.626 61.300 -0.095 0.000 1.086 362 I CB 2.416 40.410 38.000 -0.010 0.000 1.268 362 I HN 0.565 nan 8.210 nan 0.000 0.440 363 T N 0.626 115.200 114.554 0.034 0.000 2.907 363 T HA 0.147 4.498 4.350 0.001 0.000 0.298 363 T C 0.912 175.703 174.700 0.152 0.000 1.017 363 T CA -0.436 61.792 62.100 0.213 0.000 1.118 363 T CB 1.239 70.226 68.868 0.199 0.000 0.948 363 T HN 0.669 nan 8.240 nan 0.000 0.531 364 S N 1.710 117.508 115.700 0.163 0.000 2.520 364 S HA -0.057 4.414 4.470 0.001 0.000 0.249 364 S C 2.052 176.701 174.600 0.082 0.000 0.983 364 S CA 0.752 59.015 58.200 0.105 0.000 0.958 364 S CB -0.791 62.457 63.200 0.080 0.000 0.750 364 S HN 0.880 nan 8.310 nan 0.000 0.527 365 A N 1.732 124.601 122.820 0.081 0.000 1.832 365 A HA -0.036 4.284 4.320 0.001 0.000 0.214 365 A C 1.926 179.545 177.584 0.058 0.000 1.242 365 A CA 1.210 53.283 52.037 0.061 0.000 0.603 365 A CB -0.855 18.179 19.000 0.056 0.000 0.902 365 A HN 0.522 nan 8.150 nan 0.000 0.455 366 E N 0.113 120.345 120.200 0.053 0.000 2.219 366 E HA -0.166 4.185 4.350 0.001 0.000 0.198 366 E C 1.929 178.566 176.600 0.061 0.000 0.998 366 E CA 1.155 57.581 56.400 0.043 0.000 0.818 366 E CB -0.282 29.434 29.700 0.027 0.000 0.741 366 E HN 0.510 nan 8.360 nan 0.000 0.477 367 A N 1.405 124.274 122.820 0.082 0.000 1.859 367 A HA -0.208 4.112 4.320 0.001 0.000 0.217 367 A C 2.497 180.159 177.584 0.131 0.000 1.198 367 A CA 2.273 54.380 52.037 0.116 0.000 0.629 367 A CB -1.159 17.908 19.000 0.111 0.000 0.830 367 A HN 0.465 nan 8.150 nan 0.000 0.446 368 A N -0.783 122.096 122.820 0.099 0.000 2.019 368 A HA -0.140 4.180 4.320 0.001 0.000 0.219 368 A C 2.078 179.710 177.584 0.081 0.000 1.164 368 A CA 1.758 53.851 52.037 0.094 0.000 0.644 368 A CB -0.415 18.625 19.000 0.067 0.000 0.805 368 A HN 0.579 nan 8.150 nan 0.000 0.449 369 K N -0.483 119.951 120.400 0.057 0.000 2.057 369 K HA -0.130 4.190 4.320 0.001 0.000 0.207 369 K C 2.234 178.838 176.600 0.006 0.000 1.049 369 K CA 1.492 57.796 56.287 0.028 0.000 0.931 369 K CB -0.180 32.330 32.500 0.016 0.000 0.714 369 K HN 0.452 nan 8.250 nan 0.000 0.440 370 R N 0.721 121.225 120.500 0.007 0.000 2.115 370 R HA -0.086 4.254 4.340 0.001 0.000 0.226 370 R C 1.594 177.830 176.300 -0.106 0.000 1.100 370 R CA 1.319 57.345 56.100 -0.124 0.000 0.980 370 R CB -0.210 30.031 30.300 -0.098 0.000 0.875 370 R HN 0.171 nan 8.270 nan 0.000 0.445 371 D N 0.815 121.363 120.400 0.247 0.000 2.263 371 D HA -0.111 4.530 4.640 0.001 0.000 0.208 371 D C 1.156 177.602 176.300 0.245 0.000 0.971 371 D CA 1.177 55.449 54.000 0.453 0.000 0.867 371 D CB 0.091 41.044 40.800 0.255 0.000 0.929 371 D HN 0.189 nan 8.370 nan 0.000 0.492 372 K N -0.207 120.255 120.400 0.103 0.000 2.426 372 K HA 0.124 4.445 4.320 0.001 0.000 0.193 372 K C 0.895 177.507 176.600 0.021 0.000 1.028 372 K CA 0.240 56.562 56.287 0.058 0.000 1.047 372 K CB 0.412 32.932 32.500 0.034 0.000 0.821 372 K HN 0.075 nan 8.250 nan 0.000 0.513 373 N N -0.077 118.597 118.700 -0.042 0.000 2.348 373 N HA 0.005 4.745 4.740 0.001 0.000 0.183 373 N C -0.334 175.118 175.510 -0.097 0.000 1.094 373 N CA 0.111 53.100 53.050 -0.102 0.000 0.885 373 N CB 0.397 38.773 38.487 -0.184 0.000 1.065 373 N HN 0.102 nan 8.380 nan 0.000 0.472 374 Y N 2.829 123.152 120.300 0.039 0.000 2.754 374 Y HA -0.060 4.490 4.550 0.001 0.000 0.349 374 Y C 1.195 177.116 175.900 0.035 0.000 1.179 374 Y CA 0.046 58.172 58.100 0.044 0.000 1.538 374 Y CB 0.255 38.744 38.460 0.049 0.000 1.200 374 Y HN -0.034 nan 8.280 nan 0.000 0.522 375 D N 1.499 121.991 120.400 0.152 0.000 2.279 375 D HA -0.021 4.620 4.640 0.001 0.000 0.285 375 D C -0.053 176.310 176.300 0.105 0.000 1.167 375 D CA -0.007 54.054 54.000 0.101 0.000 1.064 375 D CB 0.032 40.871 40.800 0.065 0.000 1.108 375 D HN 0.400 nan 8.370 nan 0.000 0.428 376 D N 1.369 121.816 120.400 0.079 0.000 2.885 376 D HA 0.125 4.765 4.640 0.001 0.000 0.234 376 D C -0.861 175.488 176.300 0.081 0.000 1.129 376 D CA 0.184 54.224 54.000 0.067 0.000 0.991 376 D CB -0.772 40.058 40.800 0.050 0.000 1.137 376 D HN 0.062 nan 8.370 nan 0.000 0.459 377 D N -0.651 119.816 120.400 0.111 0.000 2.316 377 D HA 0.208 4.849 4.640 0.001 0.000 0.245 377 D C 1.688 178.029 176.300 0.067 0.000 1.171 377 D CA -0.231 53.848 54.000 0.131 0.000 0.856 377 D CB 1.427 42.368 40.800 0.236 0.000 1.090 377 D HN 0.168 nan 8.370 nan 0.000 0.476 378 G N 2.487 111.320 108.800 0.055 0.000 2.422 378 G HA2 -0.059 3.902 3.960 0.001 0.000 0.218 378 G HA3 -0.059 3.902 3.960 0.001 0.000 0.218 378 G C 0.603 175.484 174.900 -0.032 0.000 1.140 378 G CA 0.378 45.486 45.100 0.012 0.000 0.775 378 G HN 0.490 nan 8.290 nan 0.000 0.545 379 I N 0.591 121.138 120.570 -0.040 0.000 2.582 379 I HA 0.304 4.475 4.170 0.001 0.000 0.292 379 I C -0.781 175.247 176.117 -0.147 0.000 1.066 379 I CA -0.740 60.454 61.300 -0.177 0.000 1.053 379 I CB 2.707 40.484 38.000 -0.371 0.000 1.241 379 I HN -0.040 nan 8.210 nan 0.000 0.421 380 T N 1.305 115.738 114.554 -0.202 0.000 3.060 380 T HA 0.356 4.706 4.350 0.001 0.000 0.367 380 T C -0.382 174.302 174.700 -0.026 0.000 1.229 380 T CA -0.602 61.397 62.100 -0.170 0.000 1.104 380 T CB -0.185 68.353 68.868 -0.550 0.000 1.083 380 T HN 0.298 nan 8.240 nan 0.000 0.524 381 Y N 3.428 123.781 120.300 0.088 0.000 3.238 381 Y HA 0.260 4.811 4.550 0.001 0.000 0.368 381 Y C 0.521 176.583 175.900 0.270 0.000 1.038 381 Y CA -0.869 57.366 58.100 0.225 0.000 2.088 381 Y CB -1.226 37.362 38.460 0.212 0.000 2.293 381 Y HN 0.521 nan 8.280 nan 0.000 0.402 382 L N 0.441 121.823 121.223 0.264 0.000 2.322 382 L HA 0.500 4.840 4.340 0.001 0.000 0.279 382 L C -0.709 176.256 176.870 0.158 0.000 1.036 382 L CA -0.616 54.352 54.840 0.214 0.000 0.807 382 L CB 1.372 43.479 42.059 0.079 0.000 1.226 382 L HN 0.123 nan 8.230 nan 0.000 0.433 383 F N 1.407 121.371 119.950 0.023 0.000 2.828 383 F HA 0.256 4.783 4.527 0.001 0.000 0.355 383 F C -0.283 175.469 175.800 -0.081 0.000 1.200 383 F CA -0.867 57.068 58.000 -0.109 0.000 1.062 383 F CB 1.277 40.130 39.000 -0.246 0.000 1.351 383 F HN 0.417 nan 8.300 nan 0.000 0.504 384 D N 5.394 125.778 120.400 -0.028 0.000 2.425 384 D HA 0.147 4.787 4.640 0.001 0.000 0.247 384 D C 0.253 176.591 176.300 0.064 0.000 1.147 384 D CA 0.286 54.305 54.000 0.032 0.000 0.879 384 D CB 1.815 42.629 40.800 0.023 0.000 1.179 384 D HN 0.490 nan 8.370 nan 0.000 0.456 385 L N 2.705 123.979 121.223 0.085 0.000 2.719 385 L HA 0.097 4.437 4.340 0.001 0.000 0.236 385 L C 0.358 177.387 176.870 0.265 0.000 1.285 385 L CA -0.229 54.676 54.840 0.109 0.000 1.222 385 L CB -0.303 41.709 42.059 -0.077 0.000 1.493 385 L HN 0.262 nan 8.230 nan 0.000 0.415 386 D N -1.533 119.010 120.400 0.237 0.000 2.643 386 D HA -0.001 4.639 4.640 0.001 0.000 0.244 386 D C 1.525 177.889 176.300 0.105 0.000 1.257 386 D CA -0.289 53.818 54.000 0.178 0.000 0.831 386 D CB 0.452 41.318 40.800 0.111 0.000 1.043 386 D HN 0.073 nan 8.370 nan 0.000 0.488 387 M N -0.221 119.425 119.600 0.077 0.000 2.213 387 M HA 0.026 4.507 4.480 0.001 0.000 0.263 387 M C -0.091 175.765 176.300 -0.739 0.000 1.062 387 M CA 1.226 56.263 55.300 -0.438 0.000 1.105 387 M CB -0.304 31.735 32.600 -0.935 0.000 1.385 387 M HN 0.148 nan 8.290 nan 0.000 0.417 388 F N -0.606 119.355 119.950 0.018 0.000 2.914 388 F HA 0.172 4.700 4.527 0.002 0.000 0.151 388 F C 0.589 176.396 175.800 0.013 0.000 1.533 388 F CA -1.150 56.848 58.000 -0.004 0.000 0.998 388 F CB -1.106 37.887 39.000 -0.011 0.000 1.957 388 F HN 0.005 nan 8.300 nan 0.000 0.325 389 D N -0.194 120.362 120.400 0.261 0.000 2.414 389 D HA 0.069 4.709 4.640 0.001 0.000 0.242 389 D C -0.510 175.840 176.300 0.085 0.000 1.129 389 D CA 0.010 54.081 54.000 0.118 0.000 0.885 389 D CB 0.654 41.499 40.800 0.076 0.000 1.198 389 D HN 0.440 nan 8.370 nan 0.000 0.437 390 D N 0.591 121.016 120.400 0.041 0.000 2.342 390 D HA 0.208 4.848 4.640 0.001 0.000 0.221 390 D C 1.492 177.783 176.300 -0.016 0.000 1.101 390 D CA 0.130 54.142 54.000 0.020 0.000 0.837 390 D CB 0.049 40.860 40.800 0.019 0.000 0.938 390 D HN 0.461 nan 8.370 nan 0.000 0.508 391 A N -0.133 122.670 122.820 -0.029 0.000 1.898 391 A HA 0.036 4.357 4.320 0.001 0.000 0.214 391 A C 2.420 179.922 177.584 -0.136 0.000 1.183 391 A CA 1.690 53.691 52.037 -0.059 0.000 0.622 391 A CB -0.973 nan 19.000 nan 0.000 0.824 391 A HN 0.324 nan 8.150 nan 0.000 0.444 392 S N -1.048 114.526 115.700 -0.210 0.000 2.368 392 S HA 0.207 4.677 4.470 0.001 0.000 0.225 392 S C 1.257 175.518 174.600 -0.564 0.000 1.030 392 S CA 2.689 60.572 58.200 -0.528 0.000 0.999 392 S CB -0.745 62.108 63.200 -0.578 0.000 0.844 392 S HN 1.889 nan 8.310 nan 0.000 0.459 393 E N -0.708 119.351 120.200 -0.236 0.000 2.210 393 E HA -0.186 4.165 4.350 0.001 0.000 0.201 393 E C -0.253 176.374 176.600 0.046 0.000 1.339 393 E CA 1.047 57.406 56.400 -0.068 0.000 0.699 393 E CB -2.927 26.754 29.700 -0.032 0.000 1.126 393 E HN 0.794 nan 8.360 nan 0.000 0.355 394 Y N -0.765 119.545 120.300 0.016 0.000 2.387 394 Y HA 0.662 5.213 4.550 0.001 0.000 0.330 394 Y C 1.236 177.120 175.900 -0.026 0.000 1.133 394 Y CA -0.877 57.211 58.100 -0.020 0.000 1.152 394 Y CB 2.380 40.805 38.460 -0.058 0.000 1.215 394 Y HN 0.315 nan 8.280 nan 0.000 0.466 395 T N 2.108 116.745 114.554 0.138 0.000 2.906 395 T HA 0.417 4.768 4.350 0.001 0.000 0.295 395 T C -1.096 173.629 174.700 0.041 0.000 1.061 395 T CA -0.671 61.480 62.100 0.085 0.000 1.000 395 T CB 1.829 70.761 68.868 0.107 0.000 1.103 395 T HN 0.236 nan 8.240 nan 0.000 0.486 396 V N 2.693 122.672 119.914 0.109 0.000 2.398 396 V HA 0.485 4.605 4.120 0.001 0.000 0.286 396 V C -0.446 175.810 176.094 0.270 0.000 1.026 396 V CA -0.628 61.766 62.300 0.157 0.000 0.868 396 V CB 1.570 33.554 31.823 0.268 0.000 0.982 396 V HN 0.803 nan 8.190 nan 0.000 0.443 397 D N 3.776 124.300 120.400 0.206 0.000 2.492 397 D HA 0.593 5.233 4.640 0.001 0.000 0.248 397 D C 0.180 176.578 176.300 0.163 0.000 1.101 397 D CA -0.444 53.696 54.000 0.234 0.000 0.840 397 D CB 2.293 43.205 40.800 0.187 0.000 1.209 397 D HN 0.572 nan 8.370 nan 0.000 0.524 398 A N 3.700 126.606 122.820 0.143 0.000 2.500 398 A HA 0.053 4.373 4.320 0.001 0.000 0.267 398 A C 1.481 178.845 177.584 -0.367 0.000 1.290 398 A CA -0.102 51.874 52.037 -0.101 0.000 0.928 398 A CB 0.186 19.037 19.000 -0.248 0.000 1.066 398 A HN 0.513 nan 8.150 nan 0.000 0.516 399 Q N 1.079 120.730 119.800 -0.248 0.000 2.135 399 Q HA -0.164 4.177 4.340 0.001 0.000 0.204 399 Q C 1.163 176.985 176.000 -0.297 0.000 0.981 399 Q CA 2.510 58.089 55.803 -0.373 0.000 0.856 399 Q CB -0.055 28.661 28.738 -0.037 0.000 0.902 399 Q HN 0.623 nan 8.270 nan 0.000 0.425 400 N N -2.262 116.362 118.700 -0.127 0.000 2.317 400 N HA 0.102 4.843 4.740 0.001 0.000 0.199 400 N C -0.823 174.479 175.510 -0.346 0.000 1.145 400 N CA 0.209 53.144 53.050 -0.192 0.000 0.882 400 N CB 0.842 39.232 38.487 -0.161 0.000 1.113 400 N HN 0.151 nan 8.380 nan 0.000 0.486 401 Y N -0.357 119.890 120.300 -0.088 0.000 2.492 401 Y HA 0.677 5.228 4.550 0.001 0.000 0.346 401 Y C 0.653 176.483 175.900 -0.117 0.000 0.997 401 Y CA -0.911 57.146 58.100 -0.071 0.000 1.025 401 Y CB 2.610 41.036 38.460 -0.057 0.000 1.263 401 Y HN -0.007 nan 8.280 nan 0.000 0.454 402 G N 0.998 109.826 108.800 0.047 0.000 2.321 402 G HA2 0.326 4.286 3.960 0.001 0.000 0.296 402 G HA3 0.326 4.286 3.960 0.001 0.000 0.296 402 G C -2.325 172.583 174.900 0.012 0.000 1.287 402 G CA -0.699 44.343 45.100 -0.097 0.000 0.846 402 G HN 0.427 nan 8.290 nan 0.000 0.508 403 D N -1.739 118.606 120.400 -0.091 0.000 2.449 403 D HA 0.565 5.206 4.640 0.001 0.000 0.250 403 D C 1.904 178.262 176.300 0.098 0.000 1.050 403 D CA -0.282 53.760 54.000 0.070 0.000 1.024 403 D CB 2.043 42.792 40.800 -0.084 0.000 1.218 403 D HN 0.260 nan 8.370 nan 0.000 0.566 404 V N 0.943 120.966 119.914 0.183 0.000 2.317 404 V HA -0.297 3.823 4.120 0.001 0.000 0.251 404 V C 2.278 178.279 176.094 -0.154 0.000 1.065 404 V CA 2.573 65.014 62.300 0.235 0.000 1.049 404 V CB -1.187 30.671 31.823 0.058 0.000 0.651 404 V HN 0.708 nan 8.190 nan 0.000 0.450 405 S N 2.040 117.372 115.700 -0.613 0.000 2.488 405 S HA -0.290 4.181 4.470 0.001 0.000 0.246 405 S C 1.807 176.045 174.600 -0.602 0.000 0.992 405 S CA 1.607 58.993 58.200 -1.356 0.000 0.963 405 S CB -0.882 61.900 63.200 -0.698 0.000 0.754 405 S HN 0.860 nan 8.310 nan 0.000 0.519 406 R N -0.243 119.992 120.500 -0.441 0.000 2.357 406 R HA 0.078 4.418 4.340 0.001 0.000 0.202 406 R C 0.546 176.640 176.300 -0.343 0.000 1.047 406 R CA 0.898 56.794 56.100 -0.341 0.000 1.034 406 R CB -0.635 29.288 30.300 -0.629 0.000 0.875 406 R HN 0.511 nan 8.270 nan 0.000 0.473 407 F N -0.306 119.649 119.950 0.009 0.000 2.704 407 F HA 0.322 4.849 4.527 0.001 0.000 0.304 407 F C 0.214 176.185 175.800 0.285 0.000 1.094 407 F CA -1.175 56.897 58.000 0.121 0.000 1.275 407 F CB 0.201 39.248 39.000 0.078 0.000 1.073 407 F HN -0.206 nan 8.300 nan 0.000 0.586 408 F N 1.610 121.748 119.950 0.313 0.000 2.563 408 F HA 0.082 4.610 4.527 0.001 0.000 0.363 408 F C 0.857 176.848 175.800 0.319 0.000 1.123 408 F CA -0.537 57.638 58.000 0.291 0.000 1.307 408 F CB -0.153 38.995 39.000 0.247 0.000 1.115 408 F HN -0.087 nan 8.300 nan 0.000 0.592 409 N N 0.828 119.732 118.700 0.340 0.000 2.472 409 N HA 0.095 4.835 4.740 0.001 0.000 0.289 409 N C -0.374 175.038 175.510 -0.163 0.000 1.156 409 N CA -0.473 52.641 53.050 0.107 0.000 0.940 409 N CB 0.846 39.368 38.487 0.058 0.000 1.200 409 N HN 0.527 nan 8.380 nan 0.000 0.511 410 H N 0.067 118.938 119.070 -0.332 0.000 2.505 410 H HA 0.419 4.975 4.556 0.001 0.000 0.355 410 H C -0.623 174.546 175.328 -0.264 0.000 1.179 410 H CA 0.315 56.055 56.048 -0.513 0.000 1.343 410 H CB 1.126 30.652 29.762 -0.393 0.000 1.501 410 H HN 0.496 nan 8.280 nan 0.000 0.569 411 S N 0.890 116.273 115.700 -0.528 0.000 2.611 411 S HA 0.156 4.627 4.470 0.001 0.000 0.268 411 S C 0.915 175.394 174.600 -0.202 0.000 1.156 411 S CA -0.175 57.919 58.200 -0.175 0.000 0.817 411 S CB 0.041 63.155 63.200 -0.143 0.000 1.122 411 S HN 0.845 nan 8.310 nan 0.000 0.466 412 C N 1.380 120.651 119.300 -0.048 0.000 2.504 412 C HA 0.429 4.890 4.460 0.001 0.000 0.279 412 C C 1.279 176.242 174.990 -0.044 0.000 1.358 412 C CA 0.716 59.721 59.018 -0.021 0.000 1.747 412 C CB -1.347 26.399 27.740 0.011 0.000 2.037 412 C HN 0.938 nan 8.230 nan 0.000 0.503 413 S N 1.871 117.544 115.700 -0.046 0.000 2.257 413 S HA 0.466 4.937 4.470 0.001 0.000 0.191 413 S C -2.241 172.333 174.600 -0.043 0.000 1.386 413 S CA -0.822 57.357 58.200 -0.035 0.000 1.233 413 S CB -0.492 62.696 63.200 -0.019 0.000 1.138 413 S HN 0.650 nan 8.310 nan 0.000 0.483 414 P HA 0.164 nan 4.420 nan 0.000 0.269 414 P C -0.314 176.980 177.300 -0.010 0.000 1.217 414 P CA -0.125 62.948 63.100 -0.044 0.000 0.783 414 P CB 0.579 32.264 31.700 -0.025 0.000 0.898 415 N N 0.671 119.365 118.700 -0.011 0.000 2.171 415 N HA 0.139 4.880 4.740 0.001 0.000 0.212 415 N C 0.433 175.959 175.510 0.027 0.000 1.184 415 N CA -0.185 52.863 53.050 -0.004 0.000 0.888 415 N CB -0.111 38.356 38.487 -0.033 0.000 1.038 415 N HN 0.498 nan 8.380 nan 0.000 0.517 416 I N -3.864 116.747 120.570 0.069 0.000 2.865 416 I HA 0.955 5.126 4.170 0.001 0.000 0.302 416 I C -1.588 174.741 176.117 0.353 0.000 1.140 416 I CA -1.522 59.882 61.300 0.174 0.000 1.021 416 I CB 2.405 40.416 38.000 0.018 0.000 1.233 416 I HN -0.046 nan 8.210 nan 0.000 0.427 417 A N 4.312 127.438 122.820 0.509 0.000 2.549 417 A HA 0.758 5.079 4.320 0.001 0.000 0.297 417 A C -1.123 176.847 177.584 0.643 0.000 1.061 417 A CA -0.594 51.766 52.037 0.539 0.000 0.690 417 A CB 1.356 20.518 19.000 0.270 0.000 1.287 417 A HN 0.632 nan 8.150 nan 0.000 0.402 418 I N 1.400 122.275 120.570 0.507 0.000 2.618 418 I HA 0.184 4.354 4.170 0.001 0.000 0.284 418 I C -0.743 175.613 176.117 0.398 0.000 1.146 418 I CA 0.941 62.430 61.300 0.315 0.000 1.425 418 I CB -0.198 37.928 38.000 0.210 0.000 1.383 418 I HN 0.475 nan 8.210 nan 0.000 0.562 419 Y N 4.233 124.749 120.300 0.360 0.000 2.326 419 Y HA 0.310 4.860 4.550 0.001 0.000 0.331 419 Y C 0.354 176.358 175.900 0.174 0.000 0.962 419 Y CA -0.591 57.668 58.100 0.265 0.000 1.167 419 Y CB 1.560 40.261 38.460 0.402 0.000 1.148 419 Y HN 0.454 nan 8.280 nan 0.000 0.463 420 S N 3.540 119.302 115.700 0.104 0.000 2.686 420 S HA 0.406 4.877 4.470 0.001 0.000 0.324 420 S C 0.213 174.863 174.600 0.083 0.000 1.172 420 S CA -0.558 57.686 58.200 0.074 0.000 1.127 420 S CB -0.369 62.616 63.200 -0.359 0.000 1.338 420 S HN 0.644 nan 8.310 nan 0.000 0.547 421 A N 3.302 126.263 122.820 0.233 0.000 2.301 421 A HA 0.658 4.978 4.320 0.001 0.000 0.298 421 A C 0.249 177.930 177.584 0.163 0.000 1.185 421 A CA -0.699 51.433 52.037 0.158 0.000 0.830 421 A CB 0.369 19.506 19.000 0.229 0.000 1.112 421 A HN 0.875 nan 8.150 nan 0.000 0.508 422 V N 1.197 121.145 119.914 0.058 0.000 2.769 422 V HA 0.716 4.837 4.120 0.001 0.000 0.312 422 V C 0.389 176.532 176.094 0.081 0.000 1.061 422 V CA -0.725 61.633 62.300 0.096 0.000 0.931 422 V CB 1.744 33.593 31.823 0.043 0.000 1.010 422 V HN 0.973 nan 8.190 nan 0.000 0.433 423 R N 1.378 121.870 120.500 -0.013 0.000 2.243 423 R HA 0.303 4.644 4.340 0.001 0.000 0.193 423 R C 0.840 176.876 176.300 -0.440 0.000 0.933 423 R CA 0.143 56.138 56.100 -0.176 0.000 1.105 423 R CB 0.117 30.390 30.300 -0.044 0.000 1.169 423 R HN 0.770 nan 8.270 nan 0.000 0.599 424 N N 1.747 120.361 118.700 -0.142 0.000 2.895 424 N HA -0.026 4.715 4.740 0.001 0.000 0.277 424 N C -0.063 175.443 175.510 -0.006 0.000 1.185 424 N CA 0.229 53.272 53.050 -0.012 0.000 1.106 424 N CB 0.094 38.681 38.487 0.167 0.000 1.422 424 N HN 0.317 nan 8.380 nan 0.000 0.521 425 H N 0.167 119.333 119.070 0.159 0.000 2.496 425 H HA -0.116 4.441 4.556 0.001 0.000 0.296 425 H C 1.787 177.086 175.328 -0.049 0.000 1.107 425 H CA 1.575 57.678 56.048 0.091 0.000 1.263 425 H CB 0.284 30.056 29.762 0.015 0.000 1.369 425 H HN 0.523 nan 8.280 nan 0.000 0.541 426 G N -0.807 108.001 108.800 0.012 0.000 2.683 426 G HA2 0.044 4.004 3.960 0.001 0.000 0.213 426 G HA3 0.044 4.004 3.960 0.001 0.000 0.213 426 G C -0.200 174.162 174.900 -0.896 0.000 1.142 426 G CA -0.083 44.764 45.100 -0.422 0.000 0.793 426 G HN 0.194 nan 8.290 nan 0.000 0.534 427 F N 0.081 120.020 119.950 -0.019 0.000 2.810 427 F HA 0.459 4.986 4.527 -0.000 0.000 0.373 427 F C 0.343 176.117 175.800 -0.043 0.000 1.174 427 F CA -1.081 56.897 58.000 -0.037 0.000 1.141 427 F CB 1.565 40.559 39.000 -0.009 0.000 1.420 427 F HN -0.203 nan 8.300 nan 0.000 0.518 428 R N -0.081 120.387 120.500 -0.053 0.000 3.541 428 R HA 0.101 4.441 4.340 0.001 0.000 0.277 428 R C 1.547 177.928 176.300 0.136 0.000 1.539 428 R CA -0.016 56.016 56.100 -0.113 0.000 1.338 428 R CB 0.015 29.792 30.300 -0.871 0.000 1.343 428 R HN 0.534 nan 8.270 nan 0.000 0.623 429 T N -0.063 114.598 114.554 0.179 0.000 3.023 429 T HA 0.162 4.512 4.350 0.001 0.000 0.266 429 T C 0.538 175.396 174.700 0.263 0.000 1.093 429 T CA 0.885 63.100 62.100 0.192 0.000 1.129 429 T CB 0.153 69.122 68.868 0.169 0.000 0.899 429 T HN 0.171 nan 8.240 nan 0.000 0.491 430 I N 1.054 121.756 120.570 0.220 0.000 2.692 430 I HA 0.416 4.586 4.170 0.001 0.000 0.293 430 I C -1.379 174.824 176.117 0.143 0.000 1.200 430 I CA -1.347 59.981 61.300 0.047 0.000 1.036 430 I CB 2.272 40.248 38.000 -0.040 0.000 1.258 430 I HN 0.184 nan 8.210 nan 0.000 0.421 431 Y N 2.187 122.568 120.300 0.135 0.000 2.744 431 Y HA 0.588 5.138 4.550 0.001 0.000 0.330 431 Y C -1.456 174.615 175.900 0.285 0.000 1.263 431 Y CA -1.448 56.764 58.100 0.187 0.000 1.065 431 Y CB 0.565 39.142 38.460 0.196 0.000 1.306 431 Y HN 0.275 nan 8.280 nan 0.000 0.459 432 D N 1.827 122.490 120.400 0.440 0.000 2.256 432 D HA 0.325 4.965 4.640 0.001 0.000 0.250 432 D C -0.668 175.841 176.300 0.349 0.000 1.093 432 D CA -0.022 54.175 54.000 0.328 0.000 0.882 432 D CB 1.813 42.736 40.800 0.205 0.000 1.185 432 D HN 0.541 nan 8.370 nan 0.000 0.437 433 L N 1.921 123.255 121.223 0.185 0.000 2.282 433 L HA 0.424 4.765 4.340 0.001 0.000 0.287 433 L C 0.412 177.263 176.870 -0.032 0.000 1.075 433 L CA -0.548 54.309 54.840 0.030 0.000 0.839 433 L CB 0.657 42.590 42.059 -0.210 0.000 1.219 433 L HN 0.284 nan 8.230 nan 0.000 0.434 434 A N 3.789 126.697 122.820 0.146 0.000 2.305 434 A HA 0.751 5.072 4.320 0.001 0.000 0.322 434 A C -0.961 176.778 177.584 0.257 0.000 1.187 434 A CA -0.328 51.895 52.037 0.310 0.000 0.825 434 A CB 0.524 19.898 19.000 0.623 0.000 1.164 434 A HN 0.454 nan 8.150 nan 0.000 0.498 435 F N 1.546 121.626 119.950 0.216 0.000 2.411 435 F HA 0.630 5.157 4.527 0.001 0.000 0.352 435 F C -0.432 175.364 175.800 -0.005 0.000 1.123 435 F CA -0.334 57.769 58.000 0.171 0.000 1.044 435 F CB 1.263 40.307 39.000 0.075 0.000 1.135 435 F HN 0.462 nan 8.300 nan 0.000 0.461 436 F N 1.316 121.542 119.950 0.461 0.000 2.561 436 F HA 0.709 5.236 4.527 0.001 0.000 0.321 436 F C 0.113 176.044 175.800 0.219 0.000 1.065 436 F CA -1.263 56.911 58.000 0.291 0.000 0.934 436 F CB 1.567 40.699 39.000 0.219 0.000 1.215 436 F HN 0.467 nan 8.300 nan 0.000 0.471 437 A N 2.690 125.687 122.820 0.295 0.000 2.409 437 A HA 0.396 4.717 4.320 0.001 0.000 0.267 437 A C 0.976 178.669 177.584 0.183 0.000 1.127 437 A CA -0.375 51.753 52.037 0.152 0.000 0.795 437 A CB -0.233 18.788 19.000 0.036 0.000 1.061 437 A HN 0.877 nan 8.150 nan 0.000 0.502 438 I N 0.248 120.903 120.570 0.141 0.000 2.852 438 I HA 0.154 4.324 4.170 0.001 0.000 0.264 438 I C 0.665 176.816 176.117 0.056 0.000 1.179 438 I CA 0.527 61.891 61.300 0.105 0.000 1.480 438 I CB -0.222 37.816 38.000 0.063 0.000 1.111 438 I HN 0.627 nan 8.210 nan 0.000 0.441 439 K N 0.818 121.239 120.400 0.036 0.000 2.509 439 K HA 0.383 4.704 4.320 0.001 0.000 0.266 439 K C -1.401 175.195 176.600 -0.007 0.000 0.987 439 K CA -0.862 55.438 56.287 0.021 0.000 0.868 439 K CB 1.340 33.852 32.500 0.019 0.000 1.421 439 K HN -0.269 nan 8.250 nan 0.000 0.444 440 D N 1.349 121.751 120.400 0.003 0.000 2.586 440 D HA 0.022 4.663 4.640 0.001 0.000 0.234 440 D C -0.521 175.748 176.300 -0.052 0.000 1.132 440 D CA 0.617 54.593 54.000 -0.040 0.000 0.860 440 D CB 0.183 41.073 40.800 0.150 0.000 1.159 440 D HN 0.344 nan 8.370 nan 0.000 0.490 441 I N 3.796 124.256 120.570 -0.182 0.000 2.328 441 I HA 0.060 4.231 4.170 0.001 0.000 0.287 441 I C 0.267 176.370 176.117 -0.023 0.000 1.012 441 I CA -0.950 60.290 61.300 -0.100 0.000 1.195 441 I CB 0.983 38.905 38.000 -0.129 0.000 1.350 441 I HN 0.066 nan 8.210 nan 0.000 0.464 442 Q N 7.122 126.971 119.800 0.081 0.000 2.373 442 Q HA 0.271 4.612 4.340 0.001 0.000 0.255 442 Q C -2.279 173.774 176.000 0.088 0.000 0.980 442 Q CA -1.931 53.965 55.803 0.155 0.000 0.882 442 Q CB 0.166 28.963 28.738 0.100 0.000 1.249 442 Q HN 0.283 nan 8.270 nan 0.000 0.438 443 P HA -0.005 nan 4.420 nan 0.000 0.265 443 P C 0.024 177.327 177.300 0.004 0.000 1.193 443 P CA 0.321 63.455 63.100 0.057 0.000 0.765 443 P CB 0.360 32.101 31.700 0.068 0.000 0.823 444 L N -0.893 120.314 121.223 -0.027 0.000 4.560 444 L HA -0.224 4.117 4.340 0.001 0.000 0.415 444 L C 0.524 177.325 176.870 -0.116 0.000 1.123 444 L CA 0.468 55.255 54.840 -0.090 0.000 0.991 444 L CB -1.410 40.593 42.059 -0.094 0.000 2.127 444 L HN 0.476 nan 8.230 nan 0.000 0.765 445 E N 1.683 121.847 120.200 -0.060 0.000 2.227 445 E HA 0.272 4.623 4.350 0.001 0.000 0.282 445 E C 0.286 176.871 176.600 -0.025 0.000 1.015 445 E CA -0.476 55.896 56.400 -0.046 0.000 0.823 445 E CB 0.979 30.669 29.700 -0.017 0.000 1.081 445 E HN 0.212 nan 8.360 nan 0.000 0.396 446 E N 4.422 124.631 120.200 0.015 0.000 2.384 446 E HA 0.058 4.408 4.350 0.001 0.000 0.266 446 E C -0.879 175.743 176.600 0.036 0.000 1.012 446 E CA -0.293 56.194 56.400 0.146 0.000 0.901 446 E CB 0.608 30.493 29.700 0.308 0.000 0.967 446 E HN 0.471 nan 8.360 nan 0.000 0.435 447 L N 4.391 125.597 121.223 -0.027 0.000 2.292 447 L HA 0.376 4.717 4.340 0.001 0.000 0.284 447 L C 0.078 176.811 176.870 -0.229 0.000 1.065 447 L CA -0.341 54.351 54.840 -0.246 0.000 0.806 447 L CB 1.367 43.066 42.059 -0.600 0.000 1.175 447 L HN 0.685 nan 8.230 nan 0.000 0.431 448 T N -0.341 114.108 114.554 -0.175 0.000 2.900 448 T HA 0.770 5.120 4.350 0.001 0.000 0.303 448 T C -0.688 173.995 174.700 -0.029 0.000 1.142 448 T CA -0.748 61.288 62.100 -0.107 0.000 1.007 448 T CB 2.023 70.826 68.868 -0.108 0.000 1.156 448 T HN 0.408 nan 8.240 nan 0.000 0.490 449 F N -1.159 118.725 119.950 -0.109 0.000 2.726 449 F HA 0.873 5.401 4.527 0.001 0.000 0.324 449 F C -1.780 173.911 175.800 -0.182 0.000 1.140 449 F CA -0.967 57.023 58.000 -0.017 0.000 0.964 449 F CB 1.657 40.803 39.000 0.242 0.000 1.399 449 F HN 0.748 nan 8.300 nan 0.000 0.491 450 D N 0.631 121.072 120.400 0.068 0.000 2.349 450 D HA 0.081 4.722 4.640 0.001 0.000 0.224 450 D C -1.683 174.827 176.300 0.350 0.000 1.323 450 D CA -0.206 53.733 54.000 -0.102 0.000 0.917 450 D CB -0.285 40.230 40.800 -0.475 0.000 1.524 450 D HN 0.698 nan 8.370 nan 0.000 0.505 451 Y N 2.141 122.709 120.300 0.448 0.000 2.895 451 Y HA 0.242 4.793 4.550 0.001 0.000 0.334 451 Y C 0.676 176.684 175.900 0.180 0.000 1.261 451 Y CA 1.300 59.593 58.100 0.321 0.000 1.560 451 Y CB 0.927 39.516 38.460 0.216 0.000 1.253 451 Y HN 0.588 nan 8.280 nan 0.000 0.582 452 A N 4.231 126.828 122.820 -0.371 0.000 2.653 452 A HA 0.531 4.851 4.320 0.001 0.000 0.248 452 A C 1.140 178.404 177.584 -0.533 0.000 1.211 452 A CA 0.453 52.295 52.037 -0.326 0.000 0.991 452 A CB -0.671 18.272 19.000 -0.095 0.000 1.252 452 A HN 1.708 nan 8.150 nan 0.000 0.593 453 G N -0.096 108.062 108.800 -1.071 0.000 2.569 453 G HA2 0.097 4.057 3.960 0.001 0.000 0.259 453 G HA3 0.097 4.057 3.960 0.001 0.000 0.259 453 G C 0.999 175.712 174.900 -0.311 0.000 1.263 453 G CA 0.217 44.870 45.100 -0.746 0.000 0.928 453 G HN 1.645 nan 8.290 nan 0.000 0.572 454 A N -0.368 122.278 122.820 -0.290 0.000 2.291 454 A HA 0.421 4.742 4.320 0.001 0.000 0.220 454 A C 1.432 178.971 177.584 -0.075 0.000 1.262 454 A CA 1.486 53.387 52.037 -0.226 0.000 0.867 454 A CB -0.254 18.585 19.000 -0.267 0.000 0.888 454 A HN 0.515 nan 8.150 nan 0.000 0.487 455 K N 0.681 121.033 120.400 -0.081 0.000 2.675 455 K HA 0.101 4.421 4.320 0.001 0.000 0.213 455 K C -0.154 176.435 176.600 -0.020 0.000 1.074 455 K CA 0.511 56.765 56.287 -0.055 0.000 1.172 455 K CB 0.275 32.722 32.500 -0.089 0.000 0.927 455 K HN 0.643 nan 8.250 nan 0.000 0.471 456 D N -1.563 118.864 120.400 0.044 0.000 2.184 456 D HA -0.041 4.600 4.640 0.001 0.000 0.508 456 D C 0.770 177.073 176.300 0.005 0.000 0.947 456 D CA -0.145 53.864 54.000 0.014 0.000 1.032 456 D CB -0.336 40.456 40.800 -0.013 0.000 1.460 456 D HN -0.022 nan 8.370 nan 0.000 0.467 457 F N 3.180 123.064 119.950 -0.111 0.000 2.061 457 F HA 0.016 4.544 4.527 0.002 0.000 0.283 457 F C 2.813 178.575 175.800 -0.064 0.000 1.218 457 F CA 1.973 59.909 58.000 -0.107 0.000 1.123 457 F CB -0.863 38.040 39.000 -0.162 0.000 1.004 457 F HN -0.033 nan 8.300 nan 0.000 0.493 458 S N 0.035 115.853 115.700 0.195 0.000 2.520 458 S HA -0.050 4.420 4.470 0.001 0.000 0.249 458 S C -1.912 172.715 174.600 0.045 0.000 0.983 458 S CA 0.106 58.361 58.200 0.092 0.000 0.958 458 S CB -2.040 61.194 63.200 0.057 0.000 0.750 458 S HN 0.237 nan 8.310 nan 0.000 0.527 459 P HA 0.497 nan 4.420 nan 0.000 0.307 459 P C 0.330 177.629 177.300 -0.001 0.000 1.412 459 P CA -0.739 62.367 63.100 0.010 0.000 0.985 459 P CB 2.480 34.182 31.700 0.003 0.000 1.098 460 V N 0.838 120.751 119.914 -0.002 0.000 3.406 460 V HA -0.051 4.069 4.120 0.001 0.000 0.263 460 V C 1.539 177.628 176.094 -0.009 0.000 1.172 460 V CA 1.062 63.358 62.300 -0.007 0.000 1.140 460 V CB -0.657 31.164 31.823 -0.004 0.000 0.784 460 V HN 0.626 nan 8.190 nan 0.000 0.467 461 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 461 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 461 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 461 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 461 Q HN 0.000 nan 8.270 nan 0.000 0.481