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 1zr3_1_A DATA FIRST_RESID 182 DATA SEQUENCE GFTVLSTKSL FLGQKLQVVQ ADIASIDSDA VVHPTNTDFY IGGEVGNTLE DATA SEQUENCE KKGGKEFVEA VLELRKKNGP LEVAGAAVSA GHGLPAKFVI HCNSPVWGAD DATA SEQUENCE KCEELLEKTV KNCLALADDK KLKSIAFPSI GSGRNGFPKQ TAAQLILKAI DATA SEQUENCE SSYFVSTMSS SIKTVYFVLF DSESIGIYVQ EMAKLD 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 182 G HA2 0.000 nan 3.960 nan 0.000 0.244 182 G HA3 0.000 4.074 3.960 0.190 0.000 0.244 182 G C 0.000 174.925 174.900 0.042 0.000 0.946 182 G CA 0.000 45.038 45.100 -0.103 0.000 0.502 183 F N -2.242 117.668 119.950 -0.067 0.000 2.858 183 F HA 0.817 5.467 4.527 0.205 0.000 0.319 183 F C -0.720 175.056 175.800 -0.039 0.000 1.166 183 F CA -1.250 56.709 58.000 -0.068 0.000 0.899 183 F CB 1.261 40.193 39.000 -0.112 0.000 1.332 183 F HN 0.486 nan 8.300 nan 0.000 0.461 184 T N 1.943 116.652 114.554 0.258 0.000 2.786 184 T HA 0.550 5.014 4.350 0.190 0.000 0.283 184 T C -0.684 174.171 174.700 0.260 0.000 0.992 184 T CA -0.583 61.609 62.100 0.153 0.000 0.954 184 T CB 1.479 70.398 68.868 0.085 0.000 0.934 184 T HN 0.611 nan 8.240 nan 0.000 0.440 185 V N 5.362 125.428 119.914 0.253 0.000 2.572 185 V HA 0.138 4.372 4.120 0.190 0.000 0.291 185 V C 1.262 177.452 176.094 0.161 0.000 1.039 185 V CA 0.164 62.619 62.300 0.257 0.000 1.055 185 V CB 0.671 32.650 31.823 0.259 0.000 0.969 185 V HN 0.849 nan 8.190 nan 0.000 0.482 186 L N 3.046 124.361 121.223 0.152 0.000 2.298 186 L HA 0.250 4.705 4.340 0.190 0.000 0.209 186 L C 0.934 177.867 176.870 0.104 0.000 1.084 186 L CA 0.739 55.647 54.840 0.113 0.000 0.816 186 L CB 0.370 42.494 42.059 0.108 0.000 0.967 186 L HN 0.684 nan 8.230 nan 0.000 0.460 187 S N -1.211 114.563 115.700 0.125 0.000 2.535 187 S HA 0.505 5.089 4.470 0.190 0.000 0.272 187 S C -0.864 173.809 174.600 0.121 0.000 1.149 187 S CA -0.416 57.848 58.200 0.107 0.000 0.888 187 S CB 1.970 65.232 63.200 0.103 0.000 1.110 187 S HN -0.016 nan 8.310 nan 0.000 0.463 188 T N 3.518 118.126 114.554 0.090 0.000 2.841 188 T HA 0.595 5.059 4.350 0.190 0.000 0.283 188 T C -1.152 173.580 174.700 0.053 0.000 1.000 188 T CA -0.672 61.474 62.100 0.077 0.000 0.977 188 T CB 1.514 70.417 68.868 0.058 0.000 0.979 188 T HN 0.476 nan 8.240 nan 0.000 0.446 189 K N 1.891 122.320 120.400 0.048 0.000 2.450 189 K HA 0.561 4.995 4.320 0.190 0.000 0.257 189 K C -0.829 175.760 176.600 -0.019 0.000 0.953 189 K CA -0.370 55.923 56.287 0.010 0.000 0.844 189 K CB 1.156 33.667 32.500 0.017 0.000 1.103 189 K HN 0.419 nan 8.250 nan 0.000 0.429 190 S N 4.843 120.518 115.700 -0.042 0.000 2.452 190 S HA 0.430 5.014 4.470 0.190 0.000 0.284 190 S C -0.165 174.363 174.600 -0.120 0.000 1.171 190 S CA -0.746 57.418 58.200 -0.060 0.000 1.064 190 S CB 0.162 63.346 63.200 -0.028 0.000 0.967 190 S HN 0.528 nan 8.310 nan 0.000 0.484 191 L N 3.279 124.421 121.223 -0.135 0.000 2.439 191 L HA 0.322 4.776 4.340 0.190 0.000 0.261 191 L C 1.008 177.816 176.870 -0.103 0.000 1.153 191 L CA -0.623 54.093 54.840 -0.208 0.000 0.808 191 L CB 0.160 42.143 42.059 -0.127 0.000 1.126 191 L HN 0.598 nan 8.230 nan 0.000 0.460 192 F N 0.909 120.858 119.950 -0.001 0.000 2.154 192 F HA -0.192 4.451 4.527 0.192 0.000 0.301 192 F C 1.868 177.657 175.800 -0.017 0.000 1.087 192 F CA 1.125 59.122 58.000 -0.005 0.000 1.274 192 F CB -0.606 38.398 39.000 0.006 0.000 1.009 192 F HN 0.334 nan 8.300 nan 0.000 0.485 193 L N -0.960 120.348 121.223 0.141 0.000 2.612 193 L HA 0.259 4.713 4.340 0.190 0.000 0.230 193 L C 1.683 178.533 176.870 -0.034 0.000 1.140 193 L CA 0.679 55.550 54.840 0.051 0.000 0.896 193 L CB -0.780 41.309 42.059 0.049 0.000 1.065 193 L HN 0.407 nan 8.230 nan 0.000 0.447 194 G N -0.607 108.165 108.800 -0.047 0.000 2.176 194 G HA2 -0.236 3.838 3.960 0.190 0.000 0.232 194 G HA3 -0.236 3.838 3.960 0.190 0.000 0.232 194 G C 0.100 174.916 174.900 -0.140 0.000 0.986 194 G CA -0.445 44.615 45.100 -0.066 0.000 0.643 194 G HN 0.373 nan 8.290 nan 0.000 0.522 195 Q N 0.663 120.314 119.800 -0.248 0.000 2.327 195 Q HA 0.601 5.055 4.340 0.190 0.000 0.254 195 Q C 0.319 176.194 176.000 -0.208 0.000 0.952 195 Q CA 0.403 55.997 55.803 -0.348 0.000 0.884 195 Q CB 0.843 29.116 28.738 -0.776 0.000 1.224 195 Q HN 0.323 nan 8.270 nan 0.000 0.422 196 K N 2.083 122.376 120.400 -0.178 0.000 2.240 196 K HA 0.340 4.775 4.320 0.190 0.000 0.271 196 K C -1.132 175.390 176.600 -0.129 0.000 1.018 196 K CA -0.749 55.467 56.287 -0.119 0.000 0.874 196 K CB 0.818 33.248 32.500 -0.115 0.000 1.098 196 K HN 0.276 nan 8.250 nan 0.000 0.458 197 L N 3.475 124.673 121.223 -0.042 0.000 2.282 197 L HA 0.322 4.776 4.340 0.190 0.000 0.288 197 L C -0.303 176.612 176.870 0.075 0.000 1.033 197 L CA 0.029 54.885 54.840 0.026 0.000 0.807 197 L CB 1.365 43.557 42.059 0.223 0.000 1.209 197 L HN 0.522 nan 8.230 nan 0.000 0.423 198 Q N 2.295 122.118 119.800 0.038 0.000 2.331 198 Q HA 0.599 5.053 4.340 0.190 0.000 0.272 198 Q C -1.338 174.833 176.000 0.285 0.000 1.062 198 Q CA -0.812 55.093 55.803 0.170 0.000 0.806 198 Q CB 3.218 32.067 28.738 0.185 0.000 1.312 198 Q HN 0.289 nan 8.270 nan 0.000 0.431 199 V N 2.589 122.680 119.914 0.296 0.000 2.439 199 V HA 0.453 4.687 4.120 0.190 0.000 0.282 199 V C -0.349 175.866 176.094 0.202 0.000 1.039 199 V CA -0.483 61.983 62.300 0.278 0.000 0.913 199 V CB 1.530 33.498 31.823 0.241 0.000 0.983 199 V HN 0.506 nan 8.190 nan 0.000 0.460 200 V N 4.643 124.640 119.914 0.138 0.000 2.638 200 V HA 0.408 4.642 4.120 0.190 0.000 0.306 200 V C -0.332 175.790 176.094 0.047 0.000 1.052 200 V CA -0.683 61.658 62.300 0.068 0.000 0.885 200 V CB 1.837 33.581 31.823 -0.131 0.000 0.999 200 V HN 0.914 nan 8.190 nan 0.000 0.424 201 Q N 2.985 122.823 119.800 0.064 0.000 2.390 201 Q HA 0.725 5.179 4.340 0.190 0.000 0.249 201 Q C -0.462 175.562 176.000 0.041 0.000 0.996 201 Q CA -0.067 55.780 55.803 0.073 0.000 0.899 201 Q CB 1.154 29.936 28.738 0.075 0.000 1.216 201 Q HN 1.035 nan 8.270 nan 0.000 0.465 202 A N 3.277 126.120 122.820 0.038 0.000 2.511 202 A HA 0.299 4.734 4.320 0.190 0.000 0.293 202 A C -1.734 175.721 177.584 -0.215 0.000 1.098 202 A CA -0.845 51.141 52.037 -0.084 0.000 0.643 202 A CB 1.083 20.010 19.000 -0.122 0.000 1.302 202 A HN 0.703 nan 8.150 nan 0.000 0.446 203 D N 0.585 120.721 120.400 -0.440 0.000 2.358 203 D HA 0.136 4.891 4.640 0.190 0.000 0.258 203 D C 1.022 177.145 176.300 -0.296 0.000 1.223 203 D CA 0.051 53.618 54.000 -0.722 0.000 0.886 203 D CB 0.473 40.953 40.800 -0.533 0.000 1.120 203 D HN 0.480 nan 8.370 nan 0.000 0.482 204 I N 3.676 124.247 120.570 0.001 0.000 2.423 204 I HA -0.272 4.012 4.170 0.190 0.000 0.254 204 I C 1.774 177.829 176.117 -0.104 0.000 1.151 204 I CA 1.136 62.455 61.300 0.030 0.000 1.421 204 I CB 0.148 38.251 38.000 0.171 0.000 1.079 204 I HN 0.529 nan 8.210 nan 0.000 0.431 205 A N -0.078 122.664 122.820 -0.129 0.000 2.121 205 A HA -0.169 4.266 4.320 0.190 0.000 0.218 205 A C 2.317 179.797 177.584 -0.173 0.000 1.154 205 A CA 1.552 53.482 52.037 -0.178 0.000 0.679 205 A CB -0.641 18.233 19.000 -0.210 0.000 0.795 205 A HN 0.614 nan 8.150 nan 0.000 0.458 206 S N -0.896 114.699 115.700 -0.175 0.000 2.528 206 S HA 0.206 4.790 4.470 0.190 0.000 0.219 206 S C 0.505 175.025 174.600 -0.132 0.000 0.985 206 S CA -0.278 57.838 58.200 -0.141 0.000 0.914 206 S CB -0.211 62.910 63.200 -0.133 0.000 0.776 206 S HN 0.210 nan 8.310 nan 0.000 0.526 207 I N 4.589 125.030 120.570 -0.215 0.000 2.396 207 I HA 0.175 4.459 4.170 0.190 0.000 0.289 207 I C 0.068 176.082 176.117 -0.173 0.000 1.056 207 I CA -0.578 60.525 61.300 -0.328 0.000 1.365 207 I CB 0.608 38.258 38.000 -0.582 0.000 1.407 207 I HN 0.312 nan 8.210 nan 0.000 0.509 208 D N 3.735 124.111 120.400 -0.039 0.000 2.856 208 D HA -0.002 4.752 4.640 0.190 0.000 0.242 208 D C 0.507 176.838 176.300 0.050 0.000 1.226 208 D CA -0.381 53.630 54.000 0.018 0.000 0.855 208 D CB -0.323 40.514 40.800 0.062 0.000 1.065 208 D HN 0.383 nan 8.370 nan 0.000 0.462 209 S N -0.952 114.753 115.700 0.009 0.000 2.600 209 S HA 0.087 4.671 4.470 0.190 0.000 0.265 209 S C 0.761 175.411 174.600 0.083 0.000 1.325 209 S CA -0.670 57.601 58.200 0.117 0.000 1.002 209 S CB 1.417 64.715 63.200 0.163 0.000 0.921 209 S HN -0.063 nan 8.310 nan 0.000 0.554 210 D N 1.065 121.534 120.400 0.115 0.000 2.144 210 D HA 0.161 4.915 4.640 0.190 0.000 0.200 210 D C 0.682 177.074 176.300 0.153 0.000 0.978 210 D CA 1.609 55.688 54.000 0.132 0.000 0.833 210 D CB -0.281 40.605 40.800 0.145 0.000 0.961 210 D HN 0.755 nan 8.370 nan 0.000 0.470 211 A N -0.188 122.683 122.820 0.085 0.000 2.401 211 A HA 0.610 5.044 4.320 0.190 0.000 0.310 211 A C -1.106 176.443 177.584 -0.059 0.000 1.075 211 A CA -0.573 51.487 52.037 0.038 0.000 0.746 211 A CB 2.314 21.308 19.000 -0.010 0.000 1.277 211 A HN -0.041 nan 8.150 nan 0.000 0.425 212 V N 2.412 122.270 119.914 -0.093 0.000 2.680 212 V HA 0.646 4.880 4.120 0.190 0.000 0.309 212 V C -0.823 175.152 176.094 -0.199 0.000 1.052 212 V CA -0.486 61.720 62.300 -0.156 0.000 0.908 212 V CB 1.968 33.714 31.823 -0.129 0.000 1.001 212 V HN 0.787 nan 8.190 nan 0.000 0.431 213 V N 6.342 126.093 119.914 -0.273 0.000 2.439 213 V HA 0.394 4.628 4.120 0.190 0.000 0.282 213 V C -0.031 176.028 176.094 -0.058 0.000 1.039 213 V CA -0.430 61.717 62.300 -0.254 0.000 0.913 213 V CB 1.221 32.763 31.823 -0.469 0.000 0.983 213 V HN 0.943 nan 8.190 nan 0.000 0.460 214 H N 6.582 125.567 119.070 -0.142 0.000 2.718 214 H HA 0.376 4.956 4.556 0.039 0.000 0.295 214 H C -2.650 172.705 175.328 0.046 0.000 1.051 214 H CA -2.479 53.557 56.048 -0.020 0.000 1.260 214 H CB 2.039 31.822 29.762 0.034 0.000 1.403 214 H HN 0.429 nan 8.280 nan 0.000 0.488 215 P HA 0.052 nan 4.420 nan 0.000 0.275 215 P C -0.202 176.909 177.300 -0.316 0.000 1.276 215 P CA 0.212 63.218 63.100 -0.158 0.000 0.782 215 P CB 1.342 33.022 31.700 -0.034 0.000 0.851 216 T N 2.266 116.617 114.554 -0.338 0.000 2.633 216 T HA 0.551 5.015 4.350 0.190 0.000 0.262 216 T C -0.337 174.288 174.700 -0.125 0.000 0.920 216 T CA -0.427 61.509 62.100 -0.274 0.000 1.062 216 T CB 0.684 69.328 68.868 -0.373 0.000 1.390 216 T HN 0.405 nan 8.240 nan 0.000 0.549 217 N N -0.971 117.675 118.700 -0.089 0.000 3.201 217 N HA 0.307 5.162 4.740 0.190 0.000 0.344 217 N C 0.813 176.224 175.510 -0.165 0.000 1.465 217 N CA -0.245 52.759 53.050 -0.075 0.000 0.731 217 N CB 0.152 38.637 38.487 -0.002 0.000 1.677 217 N HN 0.438 nan 8.380 nan 0.000 0.631 218 T N -1.421 113.070 114.554 -0.104 0.000 2.881 218 T HA -0.043 4.421 4.350 0.190 0.000 0.270 218 T C -0.201 174.453 174.700 -0.078 0.000 1.068 218 T CA 1.274 63.302 62.100 -0.120 0.000 1.131 218 T CB -0.595 68.249 68.868 -0.039 0.000 0.871 218 T HN 0.455 nan 8.240 nan 0.000 0.479 219 D N 0.140 120.559 120.400 0.031 0.000 2.427 219 D HA 0.175 4.930 4.640 0.190 0.000 0.224 219 D C 0.041 176.550 176.300 0.348 0.000 1.157 219 D CA -0.189 53.930 54.000 0.199 0.000 0.828 219 D CB -0.174 40.719 40.800 0.155 0.000 0.974 219 D HN 0.427 nan 8.370 nan 0.000 0.498 220 F N 0.266 120.250 119.950 0.057 0.000 3.091 220 F HA -0.304 4.334 4.527 0.185 0.000 0.288 220 F C 0.265 176.129 175.800 0.107 0.000 0.907 220 F CA -0.175 57.846 58.000 0.036 0.000 1.028 220 F CB -2.562 36.393 39.000 -0.075 0.000 1.022 220 F HN 0.159 nan 8.300 nan 0.000 0.665 221 Y N 1.996 122.390 120.300 0.157 0.000 2.610 221 Y HA 0.348 5.006 4.550 0.179 0.000 0.332 221 Y C 0.563 176.609 175.900 0.242 0.000 1.201 221 Y CA -0.433 57.759 58.100 0.153 0.000 1.465 221 Y CB 0.307 38.823 38.460 0.094 0.000 1.283 221 Y HN 0.136 nan 8.280 nan 0.000 0.563 222 I N 7.231 127.512 120.570 -0.481 0.000 2.330 222 I HA 0.561 4.846 4.170 0.190 0.000 0.286 222 I C 0.498 176.333 176.117 -0.469 0.000 1.025 222 I CA 0.046 61.255 61.300 -0.153 0.000 1.197 222 I CB 0.543 38.531 38.000 -0.021 0.000 1.358 222 I HN 0.824 nan 8.210 nan 0.000 0.467 223 G N 3.179 111.945 108.800 -0.057 0.000 2.494 223 G HA2 0.627 4.702 3.960 0.190 0.000 0.308 223 G HA3 0.627 4.702 3.960 0.190 0.000 0.308 223 G C -0.398 174.640 174.900 0.230 0.000 1.263 223 G CA -0.088 45.069 45.100 0.095 0.000 0.840 223 G HN 0.933 nan 8.290 nan 0.000 0.479 224 G N -0.883 108.052 108.800 0.226 0.000 2.804 224 G HA2 -0.103 3.971 3.960 0.190 0.000 0.230 224 G HA3 -0.103 3.971 3.960 0.190 0.000 0.230 224 G C 0.840 175.828 174.900 0.146 0.000 1.386 224 G CA 1.032 46.237 45.100 0.175 0.000 0.875 224 G HN 1.152 nan 8.290 nan 0.000 0.557 225 E N -1.147 119.124 120.200 0.117 0.000 2.049 225 E HA -0.165 4.299 4.350 0.190 0.000 0.198 225 E C 2.659 179.369 176.600 0.183 0.000 1.007 225 E CA 2.393 58.874 56.400 0.136 0.000 0.809 225 E CB -0.196 29.525 29.700 0.035 0.000 0.749 225 E HN 0.466 nan 8.360 nan 0.000 0.450 226 V N 0.264 120.261 119.914 0.137 0.000 2.323 226 V HA -0.128 4.107 4.120 0.190 0.000 0.244 226 V C 2.409 178.587 176.094 0.141 0.000 1.041 226 V CA 1.815 64.212 62.300 0.162 0.000 1.025 226 V CB -0.843 31.066 31.823 0.142 0.000 0.656 226 V HN 0.499 nan 8.190 nan 0.000 0.451 227 G N 0.241 109.168 108.800 0.213 0.000 2.402 227 G HA2 -0.241 3.833 3.960 0.190 0.000 0.216 227 G HA3 -0.241 3.833 3.960 0.190 0.000 0.216 227 G C 1.415 176.335 174.900 0.033 0.000 1.162 227 G CA 0.842 46.020 45.100 0.130 0.000 0.777 227 G HN 0.505 nan 8.290 nan 0.000 0.539 228 N N 0.241 118.984 118.700 0.071 0.000 2.104 228 N HA -0.107 4.747 4.740 0.190 0.000 0.190 228 N C 2.240 177.743 175.510 -0.011 0.000 1.024 228 N CA 1.636 54.708 53.050 0.038 0.000 0.853 228 N CB -0.776 37.750 38.487 0.064 0.000 1.008 228 N HN 0.287 nan 8.380 nan 0.000 0.424 229 T N 0.689 115.245 114.554 0.003 0.000 2.904 229 T HA 0.108 4.572 4.350 0.190 0.000 0.267 229 T C 1.964 176.560 174.700 -0.172 0.000 1.059 229 T CA 0.425 62.490 62.100 -0.058 0.000 1.137 229 T CB -0.078 68.780 68.868 -0.016 0.000 0.879 229 T HN 0.071 nan 8.240 nan 0.000 0.467 230 L N 0.393 121.455 121.223 -0.267 0.000 2.093 230 L HA 0.029 4.483 4.340 0.190 0.000 0.208 230 L C 2.727 179.174 176.870 -0.705 0.000 1.085 230 L CA 1.482 55.962 54.840 -0.600 0.000 0.755 230 L CB -0.422 41.097 42.059 -0.899 0.000 0.904 230 L HN 0.350 nan 8.230 nan 0.000 0.435 231 E N 0.401 120.385 120.200 -0.360 0.000 2.072 231 E HA -0.262 4.202 4.350 0.190 0.000 0.191 231 E C 2.214 178.778 176.600 -0.061 0.000 0.985 231 E CA 1.030 57.396 56.400 -0.057 0.000 0.801 231 E CB 0.150 29.915 29.700 0.109 0.000 0.750 231 E HN 0.255 nan 8.360 nan 0.000 0.452 232 K N 0.738 121.086 120.400 -0.087 0.000 2.032 232 K HA -0.255 4.179 4.320 0.190 0.000 0.209 232 K C 2.176 178.723 176.600 -0.089 0.000 1.048 232 K CA 1.742 57.987 56.287 -0.069 0.000 0.927 232 K CB -0.029 32.428 32.500 -0.071 0.000 0.712 232 K HN -0.149 nan 8.250 nan 0.000 0.441 233 K N -0.386 119.927 120.400 -0.145 0.000 2.025 233 K HA -0.064 4.370 4.320 0.190 0.000 0.207 233 K C 1.774 178.306 176.600 -0.113 0.000 1.049 233 K CA 1.913 58.115 56.287 -0.142 0.000 0.933 233 K CB -0.473 31.913 32.500 -0.190 0.000 0.714 233 K HN 0.289 nan 8.250 nan 0.000 0.438 234 G N -1.500 107.213 108.800 -0.146 0.000 2.796 234 G HA2 0.333 4.407 3.960 0.190 0.000 0.210 234 G HA3 0.333 4.407 3.960 0.190 0.000 0.210 234 G C 0.691 175.652 174.900 0.102 0.000 1.146 234 G CA 0.317 45.399 45.100 -0.031 0.000 0.779 234 G HN 0.675 nan 8.290 nan 0.000 0.535 235 G N 0.809 109.663 108.800 0.089 0.000 2.564 235 G HA2 -0.397 3.677 3.960 0.190 0.000 0.273 235 G HA3 -0.397 3.677 3.960 0.190 0.000 0.273 235 G C 1.029 176.009 174.900 0.134 0.000 1.242 235 G CA 0.817 45.973 45.100 0.093 0.000 0.951 235 G HN 0.562 nan 8.290 nan 0.000 0.564 236 K N 0.616 121.058 120.400 0.069 0.000 2.057 236 K HA -0.082 4.352 4.320 0.190 0.000 0.207 236 K C 2.477 179.101 176.600 0.041 0.000 1.049 236 K CA 2.254 58.565 56.287 0.040 0.000 0.931 236 K CB -0.293 32.215 32.500 0.012 0.000 0.714 236 K HN 0.692 nan 8.250 nan 0.000 0.440 237 E N -0.072 120.165 120.200 0.061 0.000 2.110 237 E HA -0.212 4.252 4.350 0.190 0.000 0.193 237 E C 1.894 178.582 176.600 0.146 0.000 0.988 237 E CA 1.319 57.761 56.400 0.070 0.000 0.804 237 E CB -0.359 29.376 29.700 0.057 0.000 0.745 237 E HN 0.370 nan 8.360 nan 0.000 0.458 238 F N 1.832 121.813 119.950 0.051 0.000 2.102 238 F HA -0.201 4.436 4.527 0.183 0.000 0.298 238 F C 2.052 177.864 175.800 0.018 0.000 1.105 238 F CA 1.157 59.178 58.000 0.035 0.000 1.239 238 F CB -0.377 38.620 39.000 -0.006 0.000 0.991 238 F HN -0.210 nan 8.300 nan 0.000 0.474 239 V N 0.937 120.668 119.914 -0.305 0.000 2.295 239 V HA -0.279 3.955 4.120 0.190 0.000 0.246 239 V C 2.320 178.250 176.094 -0.273 0.000 1.049 239 V CA 2.272 64.341 62.300 -0.386 0.000 1.024 239 V CB -0.844 30.905 31.823 -0.124 0.000 0.648 239 V HN 0.361 nan 8.190 nan 0.000 0.447 240 E N 0.384 120.500 120.200 -0.141 0.000 2.097 240 E HA -0.277 4.187 4.350 0.190 0.000 0.196 240 E C 2.287 178.816 176.600 -0.117 0.000 1.000 240 E CA 1.535 57.876 56.400 -0.099 0.000 0.804 240 E CB -0.340 29.332 29.700 -0.047 0.000 0.740 240 E HN 0.625 nan 8.360 nan 0.000 0.454 241 A N 0.736 123.491 122.820 -0.107 0.000 1.930 241 A HA -0.108 4.326 4.320 0.190 0.000 0.217 241 A C 2.488 179.938 177.584 -0.224 0.000 1.175 241 A CA 0.990 52.974 52.037 -0.089 0.000 0.627 241 A CB -0.445 18.550 19.000 -0.009 0.000 0.815 241 A HN 0.111 nan 8.150 nan 0.000 0.443 242 V N 0.233 119.918 119.914 -0.382 0.000 2.295 242 V HA -0.260 3.974 4.120 0.190 0.000 0.246 242 V C 2.546 178.372 176.094 -0.446 0.000 1.049 242 V CA 1.918 63.925 62.300 -0.487 0.000 1.024 242 V CB -0.880 30.615 31.823 -0.547 0.000 0.648 242 V HN 0.558 nan 8.190 nan 0.000 0.447 243 L N -0.387 120.649 121.223 -0.311 0.000 2.046 243 L HA -0.207 4.247 4.340 0.190 0.000 0.208 243 L C 2.623 179.347 176.870 -0.242 0.000 1.077 243 L CA 1.723 56.418 54.840 -0.242 0.000 0.747 243 L CB -0.596 41.370 42.059 -0.155 0.000 0.896 243 L HN 0.381 nan 8.230 nan 0.000 0.432 244 E N -0.066 120.011 120.200 -0.205 0.000 2.058 244 E HA -0.277 4.187 4.350 0.190 0.000 0.194 244 E C 2.103 178.571 176.600 -0.221 0.000 0.997 244 E CA 1.318 57.622 56.400 -0.161 0.000 0.801 244 E CB -0.150 29.487 29.700 -0.105 0.000 0.746 244 E HN 0.253 nan 8.360 nan 0.000 0.450 245 L N 1.352 122.387 121.223 -0.314 0.000 2.046 245 L HA -0.192 4.262 4.340 0.190 0.000 0.208 245 L C 2.367 178.856 176.870 -0.634 0.000 1.077 245 L CA 1.766 56.363 54.840 -0.405 0.000 0.747 245 L CB -0.340 41.447 42.059 -0.453 0.000 0.896 245 L HN -0.051 nan 8.230 nan 0.000 0.432 246 R N -0.203 119.761 120.500 -0.892 0.000 2.083 246 R HA -0.263 4.191 4.340 0.190 0.000 0.237 246 R C 2.473 178.598 176.300 -0.290 0.000 1.137 246 R CA 2.164 57.791 56.100 -0.789 0.000 0.951 246 R CB -0.300 29.708 30.300 -0.486 0.000 0.851 246 R HN 0.460 nan 8.270 nan 0.000 0.434 247 K N 0.514 120.782 120.400 -0.220 0.000 2.057 247 K HA -0.185 4.249 4.320 0.190 0.000 0.207 247 K C 2.096 178.645 176.600 -0.084 0.000 1.049 247 K CA 1.674 57.894 56.287 -0.112 0.000 0.931 247 K CB -0.015 32.428 32.500 -0.095 0.000 0.714 247 K HN 0.054 nan 8.250 nan 0.000 0.440 248 K N 0.193 120.529 120.400 -0.107 0.000 2.031 248 K HA -0.137 4.298 4.320 0.190 0.000 0.205 248 K C 1.930 178.510 176.600 -0.033 0.000 1.049 248 K CA 1.744 57.994 56.287 -0.061 0.000 0.939 248 K CB -0.087 32.376 32.500 -0.062 0.000 0.717 248 K HN 0.133 nan 8.250 nan 0.000 0.438 249 N N -0.714 117.958 118.700 -0.047 0.000 2.300 249 N HA -0.024 4.830 4.740 0.190 0.000 0.179 249 N C 0.312 175.874 175.510 0.086 0.000 1.016 249 N CA 1.038 54.115 53.050 0.045 0.000 0.876 249 N CB 0.324 38.887 38.487 0.127 0.000 0.979 249 N HN 0.348 nan 8.380 nan 0.000 0.432 250 G N -0.572 108.271 108.800 0.071 0.000 2.750 250 G HA2 -0.230 3.844 3.960 0.190 0.000 0.228 250 G HA3 -0.230 3.844 3.960 0.190 0.000 0.228 250 G C -2.535 172.498 174.900 0.222 0.000 1.367 250 G CA -0.526 44.638 45.100 0.106 0.000 0.871 250 G HN 0.241 nan 8.290 nan 0.000 0.560 251 P HA 0.356 nan 4.420 nan 0.000 0.266 251 P C 0.009 177.371 177.300 0.103 0.000 1.195 251 P CA -0.389 62.801 63.100 0.151 0.000 0.768 251 P CB 0.624 32.370 31.700 0.077 0.000 0.838 252 L N 4.012 125.220 121.223 -0.025 0.000 2.313 252 L HA 0.158 4.612 4.340 0.190 0.000 0.282 252 L C 0.851 177.676 176.870 -0.075 0.000 1.092 252 L CA -0.238 54.527 54.840 -0.125 0.000 0.831 252 L CB -0.321 41.428 42.059 -0.517 0.000 1.159 252 L HN 0.389 nan 8.230 nan 0.000 0.442 253 E N 4.516 124.701 120.200 -0.025 0.000 2.408 253 E HA 0.053 4.517 4.350 0.190 0.000 0.259 253 E C -0.543 176.042 176.600 -0.026 0.000 1.110 253 E CA -0.574 55.818 56.400 -0.013 0.000 0.929 253 E CB 0.589 30.292 29.700 0.006 0.000 0.971 253 E HN 0.329 nan 8.360 nan 0.000 0.438 254 V N 1.758 121.665 119.914 -0.011 0.000 2.617 254 V HA 0.159 4.393 4.120 0.190 0.000 0.304 254 V C 1.336 177.433 176.094 0.005 0.000 1.040 254 V CA 1.431 63.730 62.300 -0.002 0.000 1.149 254 V CB -0.164 31.668 31.823 0.016 0.000 0.914 254 V HN 0.991 nan 8.190 nan 0.000 0.487 255 A N 3.343 126.166 122.820 0.004 0.000 3.383 255 A HA -0.131 4.303 4.320 0.190 0.000 0.264 255 A C 1.066 178.650 177.584 0.000 0.000 1.154 255 A CA 0.743 52.784 52.037 0.007 0.000 1.179 255 A CB -2.029 16.983 19.000 0.020 0.000 1.133 255 A HN 1.806 nan 8.150 nan 0.000 0.933 256 G N -1.033 107.759 108.800 -0.013 0.000 2.527 256 G HA2 0.685 4.759 3.960 0.190 0.000 0.248 256 G HA3 0.685 4.759 3.960 0.190 0.000 0.248 256 G C 0.001 174.893 174.900 -0.014 0.000 1.231 256 G CA 0.559 45.654 45.100 -0.009 0.000 0.838 256 G HN 2.021 nan 8.290 nan 0.000 0.570 257 A N 0.093 122.925 122.820 0.018 0.000 2.435 257 A HA 0.971 5.405 4.320 0.190 0.000 0.304 257 A C -0.168 177.477 177.584 0.102 0.000 1.064 257 A CA -0.086 51.977 52.037 0.043 0.000 0.727 257 A CB 1.899 20.914 19.000 0.026 0.000 1.284 257 A HN 2.118 nan 8.150 nan 0.000 0.415 258 A N 0.511 123.448 122.820 0.195 0.000 2.572 258 A HA 0.747 5.181 4.320 0.190 0.000 0.295 258 A C -1.279 176.505 177.584 0.333 0.000 1.072 258 A CA -0.467 51.727 52.037 0.261 0.000 0.691 258 A CB 1.365 20.595 19.000 0.383 0.000 1.291 258 A HN 1.452 nan 8.150 nan 0.000 0.404 259 V N 1.489 121.548 119.914 0.242 0.000 2.555 259 V HA 0.768 5.002 4.120 0.190 0.000 0.302 259 V C 0.291 176.549 176.094 0.273 0.000 1.038 259 V CA -0.190 62.253 62.300 0.238 0.000 0.887 259 V CB 1.642 33.515 31.823 0.084 0.000 0.991 259 V HN 1.229 nan 8.190 nan 0.000 0.434 260 S N 2.588 118.493 115.700 0.342 0.000 2.638 260 S HA 0.901 5.485 4.470 0.190 0.000 0.302 260 S C -0.154 174.555 174.600 0.182 0.000 1.096 260 S CA -0.414 57.924 58.200 0.230 0.000 0.953 260 S CB 1.916 65.238 63.200 0.203 0.000 1.107 260 S HN 1.373 nan 8.310 nan 0.000 0.503 261 A N 0.443 123.234 122.820 -0.049 0.000 2.445 261 A HA 0.561 4.995 4.320 0.190 0.000 0.242 261 A C 1.000 178.327 177.584 -0.427 0.000 1.075 261 A CA -0.150 51.641 52.037 -0.411 0.000 0.777 261 A CB -0.607 17.944 19.000 -0.748 0.000 1.013 261 A HN 1.466 nan 8.150 nan 0.000 0.493 262 G N 1.726 110.273 108.800 -0.423 0.000 3.574 262 G HA2 0.312 4.386 3.960 0.190 0.000 0.262 262 G HA3 0.312 4.386 3.960 0.190 0.000 0.262 262 G C 0.124 174.969 174.900 -0.092 0.000 1.231 262 G CA -0.346 44.651 45.100 -0.173 0.000 1.608 262 G HN 0.764 nan 8.290 nan 0.000 0.628 263 H N 0.452 119.528 119.070 0.011 0.000 3.070 263 H HA 0.210 4.881 4.556 0.191 0.000 0.313 263 H C 1.545 176.902 175.328 0.048 0.000 0.997 263 H CA 0.958 57.012 56.048 0.010 0.000 1.438 263 H CB 0.977 30.749 29.762 0.016 0.000 1.455 263 H HN 0.488 nan 8.280 nan 0.000 0.575 264 G N 2.723 111.603 108.800 0.133 0.000 2.179 264 G HA2 -0.233 3.841 3.960 0.190 0.000 0.260 264 G HA3 -0.233 3.841 3.960 0.190 0.000 0.260 264 G C 0.030 174.929 174.900 -0.002 0.000 0.977 264 G CA 0.190 45.327 45.100 0.060 0.000 0.641 264 G HN 0.520 nan 8.290 nan 0.000 0.533 265 L N -0.672 120.540 121.223 -0.018 0.000 2.354 265 L HA 0.446 4.901 4.340 0.190 0.000 0.269 265 L C -1.154 175.675 176.870 -0.068 0.000 1.005 265 L CA -2.378 52.416 54.840 -0.077 0.000 0.819 265 L CB 1.943 43.932 42.059 -0.117 0.000 1.311 265 L HN -0.186 nan 8.230 nan 0.000 0.423 266 P HA -0.174 nan 4.420 nan 0.000 0.216 266 P C 0.169 177.434 177.300 -0.059 0.000 1.154 266 P CA 1.003 64.069 63.100 -0.057 0.000 0.865 266 P CB 0.144 31.807 31.700 -0.063 0.000 0.789 267 A N -0.245 122.528 122.820 -0.078 0.000 2.462 267 A HA 0.012 4.446 4.320 0.190 0.000 0.243 267 A C 1.321 178.840 177.584 -0.108 0.000 1.076 267 A CA 0.175 52.171 52.037 -0.068 0.000 0.773 267 A CB 0.108 19.063 19.000 -0.075 0.000 1.010 267 A HN 0.092 nan 8.150 nan 0.000 0.493 268 K N 0.614 120.947 120.400 -0.111 0.000 2.116 268 K HA 0.086 4.520 4.320 0.190 0.000 0.203 268 K C -0.727 175.431 176.600 -0.735 0.000 1.052 268 K CA 1.073 57.154 56.287 -0.343 0.000 0.952 268 K CB 0.022 32.398 32.500 -0.208 0.000 0.729 268 K HN 0.660 nan 8.250 nan 0.000 0.446 269 F N -0.615 119.308 119.950 -0.045 0.000 2.599 269 F HA 0.334 4.971 4.527 0.184 0.000 0.311 269 F C -0.623 175.137 175.800 -0.066 0.000 1.076 269 F CA -1.274 56.696 58.000 -0.050 0.000 0.937 269 F CB 1.734 40.710 39.000 -0.041 0.000 1.282 269 F HN -0.450 nan 8.300 nan 0.000 0.460 270 V N 3.603 123.598 119.914 0.134 0.000 2.409 270 V HA 0.429 4.663 4.120 0.190 0.000 0.291 270 V C -0.288 175.708 176.094 -0.163 0.000 1.020 270 V CA -0.660 61.611 62.300 -0.048 0.000 0.848 270 V CB 1.666 33.478 31.823 -0.018 0.000 0.990 270 V HN 0.515 nan 8.190 nan 0.000 0.430 271 I N 5.250 125.701 120.570 -0.199 0.000 2.307 271 I HA 0.375 4.659 4.170 0.190 0.000 0.289 271 I C -0.104 175.889 176.117 -0.207 0.000 1.021 271 I CA -0.405 60.807 61.300 -0.146 0.000 1.224 271 I CB 0.562 38.487 38.000 -0.125 0.000 1.376 271 I HN 0.572 nan 8.210 nan 0.000 0.470 272 H N 5.476 124.635 119.070 0.149 0.000 2.489 272 H HA 0.372 5.037 4.556 0.182 0.000 0.322 272 H C -0.358 174.957 175.328 -0.021 0.000 1.091 272 H CA -0.553 55.568 56.048 0.122 0.000 1.291 272 H CB 1.718 31.654 29.762 0.291 0.000 1.436 272 H HN 0.692 nan 8.280 nan 0.000 0.480 273 C N 2.507 121.795 119.300 -0.020 0.000 2.634 273 C HA 0.457 5.031 4.460 0.190 0.000 0.313 273 C C 0.290 175.213 174.990 -0.113 0.000 1.198 273 C CA -1.122 57.863 59.018 -0.056 0.000 1.605 273 C CB 1.121 28.847 27.740 -0.023 0.000 2.196 273 C HN 0.783 nan 8.230 nan 0.000 0.486 274 N N 1.847 120.483 118.700 -0.107 0.000 2.699 274 N HA 0.263 5.117 4.740 0.190 0.000 0.232 274 N C -0.157 175.332 175.510 -0.035 0.000 1.027 274 N CA 0.340 53.330 53.050 -0.100 0.000 0.920 274 N CB 1.065 39.476 38.487 -0.127 0.000 1.148 274 N HN 0.923 nan 8.380 nan 0.000 0.509 275 S N 3.802 119.493 115.700 -0.015 0.000 2.563 275 S HA 0.214 4.799 4.470 0.190 0.000 0.284 275 S C -2.106 172.548 174.600 0.091 0.000 1.331 275 S CA -0.822 57.393 58.200 0.025 0.000 1.047 275 S CB 0.264 63.474 63.200 0.017 0.000 0.859 275 S HN 0.473 nan 8.310 nan 0.000 0.514 276 P HA 0.144 nan 4.420 nan 0.000 0.273 276 P C -0.815 176.690 177.300 0.341 0.000 1.250 276 P CA -0.446 62.782 63.100 0.214 0.000 0.793 276 P CB 0.331 32.188 31.700 0.260 0.000 1.011 277 V N 1.522 121.567 119.914 0.219 0.000 2.509 277 V HA 0.111 4.346 4.120 0.190 0.000 0.284 277 V C 0.586 176.713 176.094 0.056 0.000 1.047 277 V CA -0.770 61.634 62.300 0.174 0.000 0.952 277 V CB 0.807 32.676 31.823 0.077 0.000 0.988 277 V HN 0.638 nan 8.190 nan 0.000 0.469 278 W N 5.288 126.318 121.300 -0.450 0.000 2.385 278 W HA 0.307 5.084 4.660 0.194 0.000 0.336 278 W C 1.033 177.324 176.519 -0.380 0.000 1.351 278 W CA 0.984 57.835 57.345 -0.824 0.000 1.295 278 W CB 0.486 29.432 29.460 -0.856 0.000 1.239 278 W HN 0.943 nan 8.180 nan 0.000 0.565 279 G N 3.212 111.529 108.800 -0.806 0.000 2.259 279 G HA2 -0.197 3.877 3.960 0.190 0.000 0.217 279 G HA3 -0.197 3.877 3.960 0.190 0.000 0.217 279 G C 0.257 174.957 174.900 -0.334 0.000 1.001 279 G CA -0.007 44.712 45.100 -0.636 0.000 0.627 279 G HN 1.173 nan 8.290 nan 0.000 0.501 280 A N 0.605 123.301 122.820 -0.208 0.000 2.555 280 A HA 0.444 4.878 4.320 0.190 0.000 0.233 280 A C 1.252 178.770 177.584 -0.109 0.000 1.060 280 A CA 1.472 53.446 52.037 -0.105 0.000 0.759 280 A CB 0.014 18.998 19.000 -0.026 0.000 0.995 280 A HN 0.684 nan 8.150 nan 0.000 0.506 281 D N 0.452 120.806 120.400 -0.077 0.000 2.133 281 D HA -0.143 4.611 4.640 0.190 0.000 0.195 281 D C 0.913 177.184 176.300 -0.048 0.000 0.997 281 D CA 1.949 55.905 54.000 -0.072 0.000 0.840 281 D CB 0.055 40.826 40.800 -0.048 0.000 0.947 281 D HN 0.599 nan 8.370 nan 0.000 0.452 282 K N -0.154 120.239 120.400 -0.012 0.000 2.832 282 K HA 0.170 4.604 4.320 0.190 0.000 0.211 282 K C 1.501 178.145 176.600 0.074 0.000 1.112 282 K CA -0.001 56.300 56.287 0.022 0.000 1.108 282 K CB 0.418 32.933 32.500 0.025 0.000 0.899 282 K HN 0.369 nan 8.250 nan 0.000 0.464 283 C N -0.784 118.562 119.300 0.078 0.000 2.413 283 C HA -0.092 4.482 4.460 0.190 0.000 0.277 283 C C 1.985 177.209 174.990 0.390 0.000 1.265 283 C CA 0.740 59.893 59.018 0.226 0.000 1.752 283 C CB -0.463 27.350 27.740 0.121 0.000 1.998 283 C HN 0.442 nan 8.230 nan 0.000 0.489 284 E N 1.484 121.863 120.200 0.298 0.000 2.046 284 E HA -0.094 4.370 4.350 0.190 0.000 0.190 284 E C 2.136 178.839 176.600 0.172 0.000 0.982 284 E CA 1.619 58.210 56.400 0.320 0.000 0.800 284 E CB -0.375 29.473 29.700 0.246 0.000 0.756 284 E HN 0.735 nan 8.360 nan 0.000 0.449 285 E N 0.497 120.766 120.200 0.116 0.000 2.110 285 E HA -0.149 4.315 4.350 0.190 0.000 0.193 285 E C 2.014 178.653 176.600 0.065 0.000 0.988 285 E CA 0.764 57.206 56.400 0.070 0.000 0.804 285 E CB -0.100 29.631 29.700 0.051 0.000 0.745 285 E HN 0.188 nan 8.360 nan 0.000 0.458 286 L N 0.320 121.597 121.223 0.091 0.000 2.109 286 L HA -0.132 4.322 4.340 0.190 0.000 0.207 286 L C 2.346 179.251 176.870 0.058 0.000 1.086 286 L CA 0.256 55.143 54.840 0.077 0.000 0.760 286 L CB -0.163 41.954 42.059 0.097 0.000 0.910 286 L HN 0.190 nan 8.230 nan 0.000 0.437 287 L N -0.014 121.249 121.223 0.067 0.000 2.056 287 L HA -0.195 4.259 4.340 0.190 0.000 0.207 287 L C 2.377 179.205 176.870 -0.070 0.000 1.078 287 L CA 1.750 56.548 54.840 -0.070 0.000 0.749 287 L CB -0.492 41.402 42.059 -0.275 0.000 0.901 287 L HN 0.222 nan 8.230 nan 0.000 0.433 288 E N -0.382 119.798 120.200 -0.033 0.000 2.070 288 E HA -0.303 4.161 4.350 0.190 0.000 0.197 288 E C 2.163 178.753 176.600 -0.018 0.000 1.004 288 E CA 1.741 58.121 56.400 -0.033 0.000 0.805 288 E CB -0.189 29.505 29.700 -0.011 0.000 0.744 288 E HN 0.486 nan 8.360 nan 0.000 0.451 289 K N 0.128 120.531 120.400 0.005 0.000 2.097 289 K HA -0.088 4.346 4.320 0.190 0.000 0.206 289 K C 2.297 178.902 176.600 0.009 0.000 1.049 289 K CA 1.555 57.850 56.287 0.015 0.000 0.933 289 K CB -0.095 32.419 32.500 0.024 0.000 0.717 289 K HN 0.044 nan 8.250 nan 0.000 0.442 290 T N 0.722 115.277 114.554 0.002 0.000 2.684 290 T HA -0.148 4.316 4.350 0.190 0.000 0.267 290 T C 1.939 176.652 174.700 0.021 0.000 1.036 290 T CA 1.461 63.564 62.100 0.005 0.000 1.148 290 T CB -0.271 68.592 68.868 -0.007 0.000 0.863 290 T HN -0.053 nan 8.240 nan 0.000 0.436 291 V N 1.427 121.343 119.914 0.003 0.000 2.295 291 V HA -0.178 4.057 4.120 0.190 0.000 0.246 291 V C 2.461 178.532 176.094 -0.039 0.000 1.049 291 V CA 1.629 63.939 62.300 0.016 0.000 1.024 291 V CB -0.487 31.261 31.823 -0.125 0.000 0.648 291 V HN 0.479 nan 8.190 nan 0.000 0.447 292 K N 0.113 120.477 120.400 -0.060 0.000 2.103 292 K HA -0.177 4.258 4.320 0.190 0.000 0.207 292 K C 2.022 178.584 176.600 -0.063 0.000 1.048 292 K CA 1.565 57.810 56.287 -0.070 0.000 0.930 292 K CB -0.321 32.225 32.500 0.076 0.000 0.716 292 K HN 0.398 nan 8.250 nan 0.000 0.444 293 N N 0.772 119.466 118.700 -0.009 0.000 2.166 293 N HA -0.127 4.727 4.740 0.190 0.000 0.186 293 N C 1.785 177.279 175.510 -0.026 0.000 1.019 293 N CA 0.977 54.029 53.050 0.002 0.000 0.856 293 N CB -0.497 37.999 38.487 0.015 0.000 0.993 293 N HN 0.213 nan 8.380 nan 0.000 0.426 294 C N 0.625 119.910 119.300 -0.025 0.000 2.453 294 C HA 0.032 4.606 4.460 0.190 0.000 0.277 294 C C 2.785 177.709 174.990 -0.110 0.000 1.262 294 C CA 0.153 59.145 59.018 -0.044 0.000 1.718 294 C CB -1.175 26.575 27.740 0.017 0.000 2.031 294 C HN 0.408 nan 8.230 nan 0.000 0.480 295 L N 1.222 122.320 121.223 -0.209 0.000 2.046 295 L HA -0.148 4.306 4.340 0.190 0.000 0.208 295 L C 2.889 179.559 176.870 -0.333 0.000 1.077 295 L CA 1.629 56.191 54.840 -0.462 0.000 0.747 295 L CB -0.825 40.506 42.059 -1.212 0.000 0.896 295 L HN 0.336 nan 8.230 nan 0.000 0.432 296 A N -0.244 122.467 122.820 -0.183 0.000 1.933 296 A HA -0.170 4.264 4.320 0.190 0.000 0.218 296 A C 2.159 179.754 177.584 0.018 0.000 1.175 296 A CA 1.374 53.453 52.037 0.070 0.000 0.628 296 A CB -0.502 18.571 19.000 0.122 0.000 0.814 296 A HN 0.253 nan 8.150 nan 0.000 0.444 297 L N -0.578 120.626 121.223 -0.031 0.000 2.093 297 L HA -0.033 4.421 4.340 0.190 0.000 0.208 297 L C 2.905 179.723 176.870 -0.087 0.000 1.085 297 L CA 1.667 56.478 54.840 -0.048 0.000 0.755 297 L CB -1.284 40.748 42.059 -0.044 0.000 0.904 297 L HN 0.410 nan 8.230 nan 0.000 0.435 298 A N -0.896 121.872 122.820 -0.086 0.000 1.902 298 A HA -0.203 4.231 4.320 0.190 0.000 0.217 298 A C 2.061 179.621 177.584 -0.039 0.000 1.181 298 A CA 1.779 53.766 52.037 -0.084 0.000 0.623 298 A CB -0.551 18.411 19.000 -0.064 0.000 0.818 298 A HN 0.368 nan 8.150 nan 0.000 0.443 299 D N -0.409 120.002 120.400 0.020 0.000 2.178 299 D HA -0.134 4.620 4.640 0.190 0.000 0.201 299 D C 1.544 177.860 176.300 0.027 0.000 0.980 299 D CA 1.514 55.556 54.000 0.071 0.000 0.842 299 D CB -0.367 40.541 40.800 0.179 0.000 0.948 299 D HN 0.528 nan 8.370 nan 0.000 0.472 300 D N 0.496 120.895 120.400 -0.001 0.000 2.182 300 D HA -0.119 4.635 4.640 0.190 0.000 0.201 300 D C 1.210 177.470 176.300 -0.066 0.000 0.986 300 D CA 1.037 55.023 54.000 -0.024 0.000 0.847 300 D CB 0.151 40.932 40.800 -0.032 0.000 0.942 300 D HN 0.046 nan 8.370 nan 0.000 0.467 301 K N -0.025 120.300 120.400 -0.125 0.000 2.410 301 K HA 0.107 4.541 4.320 0.190 0.000 0.200 301 K C -0.044 176.500 176.600 -0.093 0.000 1.023 301 K CA -0.077 56.099 56.287 -0.185 0.000 1.149 301 K CB 0.443 32.668 32.500 -0.459 0.000 0.859 301 K HN 0.075 nan 8.250 nan 0.000 0.514 302 K N 1.127 121.506 120.400 -0.035 0.000 3.071 302 K HA -0.170 4.264 4.320 0.190 0.000 0.265 302 K C -0.350 176.263 176.600 0.021 0.000 1.060 302 K CA 0.361 56.653 56.287 0.009 0.000 0.767 302 K CB -1.826 30.684 32.500 0.016 0.000 1.241 302 K HN 0.230 nan 8.250 nan 0.000 0.486 303 L N 0.576 121.805 121.223 0.010 0.000 2.417 303 L HA 0.108 4.562 4.340 0.190 0.000 0.268 303 L C 1.612 178.515 176.870 0.055 0.000 1.158 303 L CA -0.055 54.808 54.840 0.039 0.000 0.819 303 L CB 0.511 42.586 42.059 0.027 0.000 1.112 303 L HN 0.119 nan 8.230 nan 0.000 0.458 304 K N 0.495 120.932 120.400 0.062 0.000 2.352 304 K HA 0.100 4.534 4.320 0.190 0.000 0.194 304 K C 0.126 176.750 176.600 0.040 0.000 1.038 304 K CA 0.242 56.559 56.287 0.050 0.000 1.023 304 K CB 0.545 33.075 32.500 0.049 0.000 0.840 304 K HN 0.737 nan 8.250 nan 0.000 0.519 305 S N 0.100 115.835 115.700 0.057 0.000 2.550 305 S HA 0.603 5.187 4.470 0.190 0.000 0.270 305 S C -1.113 173.519 174.600 0.053 0.000 1.145 305 S CA -0.988 57.237 58.200 0.043 0.000 0.852 305 S CB 1.904 65.175 63.200 0.118 0.000 1.119 305 S HN 0.161 nan 8.310 nan 0.000 0.465 306 I N 1.032 121.614 120.570 0.020 0.000 2.692 306 I HA 0.739 5.024 4.170 0.190 0.000 0.293 306 I C -1.236 174.868 176.117 -0.022 0.000 1.200 306 I CA -0.873 60.401 61.300 -0.043 0.000 1.036 306 I CB 1.869 39.804 38.000 -0.108 0.000 1.258 306 I HN 1.098 nan 8.210 nan 0.000 0.421 307 A N 6.910 129.678 122.820 -0.087 0.000 2.303 307 A HA 0.741 5.175 4.320 0.190 0.000 0.320 307 A C -1.505 175.931 177.584 -0.246 0.000 1.192 307 A CA -0.271 51.738 52.037 -0.047 0.000 0.821 307 A CB 0.409 19.375 19.000 -0.058 0.000 1.188 307 A HN 0.556 nan 8.150 nan 0.000 0.492 308 F N 4.248 124.143 119.950 -0.092 0.000 2.421 308 F HA 0.533 5.171 4.527 0.185 0.000 0.337 308 F C -1.629 174.146 175.800 -0.041 0.000 1.105 308 F CA -1.788 56.191 58.000 -0.036 0.000 1.049 308 F CB 2.077 41.114 39.000 0.060 0.000 1.139 308 F HN 0.424 nan 8.300 nan 0.000 0.479 309 P HA 0.088 nan 4.420 nan 0.000 0.306 309 P C -0.702 176.582 177.300 -0.026 0.000 1.309 309 P CA -0.610 62.461 63.100 -0.048 0.000 0.759 309 P CB 0.985 32.630 31.700 -0.091 0.000 1.314 310 S N -0.173 115.445 115.700 -0.137 0.000 3.036 310 S HA 0.256 4.840 4.470 0.190 0.000 0.301 310 S C 0.498 175.090 174.600 -0.013 0.000 1.205 310 S CA -0.600 57.575 58.200 -0.042 0.000 0.999 310 S CB -2.026 61.160 63.200 -0.024 0.000 1.337 310 S HN 0.155 nan 8.310 nan 0.000 0.515 311 I N 3.574 124.157 120.570 0.021 0.000 2.710 311 I HA 0.151 4.435 4.170 0.190 0.000 0.286 311 I C 1.613 177.655 176.117 -0.125 0.000 1.181 311 I CA 1.090 62.379 61.300 -0.018 0.000 1.430 311 I CB 0.383 38.393 38.000 0.018 0.000 1.367 311 I HN 0.845 nan 8.210 nan 0.000 0.577 312 G N 3.910 112.664 108.800 -0.076 0.000 2.241 312 G HA2 -0.321 3.753 3.960 0.190 0.000 0.244 312 G HA3 -0.321 3.753 3.960 0.190 0.000 0.244 312 G C 0.778 175.773 174.900 0.157 0.000 0.998 312 G CA 0.460 45.538 45.100 -0.037 0.000 0.621 312 G HN 0.735 nan 8.290 nan 0.000 0.519 313 S N 0.555 116.283 115.700 0.046 0.000 2.572 313 S HA 0.592 5.176 4.470 0.190 0.000 0.228 313 S C 1.565 176.183 174.600 0.031 0.000 0.963 313 S CA 0.906 59.138 58.200 0.052 0.000 0.939 313 S CB 0.674 63.876 63.200 0.004 0.000 0.804 313 S HN 1.366 nan 8.310 nan 0.000 0.480 314 G N 3.251 112.075 108.800 0.040 0.000 3.022 314 G HA2 0.141 4.215 3.960 0.190 0.000 0.157 314 G HA3 0.141 4.215 3.960 0.190 0.000 0.157 314 G C 1.114 176.051 174.900 0.062 0.000 1.691 314 G CA -0.240 44.884 45.100 0.040 0.000 1.079 314 G HN 0.485 nan 8.290 nan 0.000 0.549 315 R N -0.124 120.418 120.500 0.069 0.000 2.193 315 R HA -0.005 4.449 4.340 0.190 0.000 0.229 315 R C 1.509 177.861 176.300 0.086 0.000 1.110 315 R CA 1.517 57.657 56.100 0.067 0.000 0.988 315 R CB -0.432 29.902 30.300 0.057 0.000 0.871 315 R HN 0.238 nan 8.270 nan 0.000 0.458 316 N N 0.584 119.357 118.700 0.121 0.000 2.512 316 N HA 0.002 4.856 4.740 0.190 0.000 0.183 316 N C 1.017 176.659 175.510 0.221 0.000 1.073 316 N CA 1.323 54.484 53.050 0.186 0.000 0.911 316 N CB 0.353 38.991 38.487 0.253 0.000 0.964 316 N HN 0.604 nan 8.380 nan 0.000 0.447 317 G N -0.795 108.099 108.800 0.157 0.000 2.159 317 G HA2 -0.285 3.789 3.960 0.190 0.000 0.256 317 G HA3 -0.285 3.789 3.960 0.190 0.000 0.256 317 G C -0.053 174.766 174.900 -0.135 0.000 0.977 317 G CA -0.368 44.782 45.100 0.083 0.000 0.652 317 G HN 0.257 nan 8.290 nan 0.000 0.531 318 F N 1.951 121.745 119.950 -0.259 0.000 2.538 318 F HA 0.409 5.050 4.527 0.190 0.000 0.371 318 F C -1.174 174.247 175.800 -0.631 0.000 1.087 318 F CA -1.561 56.014 58.000 -0.709 0.000 1.250 318 F CB 0.552 39.312 39.000 -0.400 0.000 1.110 318 F HN -0.100 nan 8.300 nan 0.000 0.570 319 P HA -0.002 nan 4.420 nan 0.000 0.266 319 P C 0.106 177.280 177.300 -0.211 0.000 1.195 319 P CA 0.094 62.983 63.100 -0.352 0.000 0.768 319 P CB 0.623 32.106 31.700 -0.362 0.000 0.838 320 K N 1.596 121.922 120.400 -0.125 0.000 2.097 320 K HA -0.199 4.235 4.320 0.190 0.000 0.206 320 K C 1.913 178.428 176.600 -0.142 0.000 1.049 320 K CA 1.091 57.336 56.287 -0.072 0.000 0.933 320 K CB -0.163 32.330 32.500 -0.012 0.000 0.717 320 K HN 0.484 nan 8.250 nan 0.000 0.442 321 Q N 0.853 120.556 119.800 -0.162 0.000 2.119 321 Q HA -0.122 4.332 4.340 0.190 0.000 0.201 321 Q C 1.691 177.562 176.000 -0.214 0.000 0.972 321 Q CA 1.785 57.465 55.803 -0.205 0.000 0.847 321 Q CB -0.085 28.565 28.738 -0.147 0.000 0.903 321 Q HN 0.270 nan 8.270 nan 0.000 0.433 322 T N 1.100 115.542 114.554 -0.186 0.000 2.737 322 T HA -0.065 4.399 4.350 0.190 0.000 0.265 322 T C 1.854 176.478 174.700 -0.127 0.000 1.038 322 T CA 1.541 63.556 62.100 -0.141 0.000 1.144 322 T CB -0.428 68.307 68.868 -0.222 0.000 0.866 322 T HN 0.448 nan 8.240 nan 0.000 0.434 323 A N 1.778 124.502 122.820 -0.159 0.000 1.873 323 A HA 0.014 4.448 4.320 0.190 0.000 0.218 323 A C 2.680 180.102 177.584 -0.271 0.000 1.193 323 A CA 2.178 54.066 52.037 -0.248 0.000 0.629 323 A CB -1.323 17.554 19.000 -0.205 0.000 0.826 323 A HN 0.521 nan 8.150 nan 0.000 0.447 324 A N -0.784 121.805 122.820 -0.385 0.000 1.883 324 A HA -0.263 4.171 4.320 0.190 0.000 0.217 324 A C 2.270 179.543 177.584 -0.518 0.000 1.186 324 A CA 2.021 53.600 52.037 -0.764 0.000 0.624 324 A CB -0.680 17.511 19.000 -1.348 0.000 0.822 324 A HN 0.706 nan 8.150 nan 0.000 0.444 325 Q N -0.232 119.352 119.800 -0.361 0.000 2.084 325 Q HA -0.157 4.297 4.340 0.190 0.000 0.202 325 Q C 2.044 177.936 176.000 -0.180 0.000 0.978 325 Q CA 1.780 57.439 55.803 -0.241 0.000 0.844 325 Q CB -0.258 28.381 28.738 -0.165 0.000 0.898 325 Q HN 0.670 nan 8.270 nan 0.000 0.426 326 L N 0.254 121.383 121.223 -0.157 0.000 2.056 326 L HA -0.149 4.305 4.340 0.190 0.000 0.207 326 L C 2.552 179.331 176.870 -0.151 0.000 1.078 326 L CA 0.692 55.462 54.840 -0.116 0.000 0.749 326 L CB -0.315 41.691 42.059 -0.088 0.000 0.901 326 L HN 0.233 nan 8.230 nan 0.000 0.433 327 I N -0.593 119.854 120.570 -0.205 0.000 2.179 327 I HA -0.305 3.979 4.170 0.190 0.000 0.242 327 I C 2.333 178.331 176.117 -0.198 0.000 1.088 327 I CA 1.058 62.227 61.300 -0.219 0.000 1.357 327 I CB -0.232 37.643 38.000 -0.207 0.000 1.051 327 I HN 0.202 nan 8.210 nan 0.000 0.409 328 L N 0.772 121.865 121.223 -0.217 0.000 2.083 328 L HA -0.208 4.246 4.340 0.190 0.000 0.209 328 L C 2.457 179.275 176.870 -0.088 0.000 1.083 328 L CA 1.748 56.495 54.840 -0.156 0.000 0.752 328 L CB -1.270 40.647 42.059 -0.236 0.000 0.899 328 L HN 0.328 nan 8.230 nan 0.000 0.433 329 K N -0.021 120.321 120.400 -0.097 0.000 2.057 329 K HA -0.145 4.289 4.320 0.190 0.000 0.207 329 K C 2.103 178.680 176.600 -0.039 0.000 1.049 329 K CA 1.368 57.623 56.287 -0.055 0.000 0.931 329 K CB 0.107 32.576 32.500 -0.051 0.000 0.714 329 K HN 0.208 nan 8.250 nan 0.000 0.440 330 A N 1.247 124.028 122.820 -0.065 0.000 1.902 330 A HA -0.120 4.314 4.320 0.190 0.000 0.217 330 A C 2.076 179.620 177.584 -0.066 0.000 1.181 330 A CA 1.392 53.393 52.037 -0.060 0.000 0.623 330 A CB -0.522 18.421 19.000 -0.096 0.000 0.818 330 A HN 0.340 nan 8.150 nan 0.000 0.443 331 I N -0.839 119.672 120.570 -0.098 0.000 2.142 331 I HA -0.229 4.055 4.170 0.190 0.000 0.240 331 I C 2.873 178.996 176.117 0.010 0.000 1.078 331 I CA 1.510 62.740 61.300 -0.115 0.000 1.343 331 I CB -0.319 37.678 38.000 -0.005 0.000 1.046 331 I HN 0.425 nan 8.210 nan 0.000 0.405 332 S N -0.063 115.683 115.700 0.077 0.000 2.359 332 S HA -0.285 4.299 4.470 0.190 0.000 0.223 332 S C 2.311 176.973 174.600 0.102 0.000 1.039 332 S CA 2.308 60.579 58.200 0.119 0.000 1.042 332 S CB -0.436 62.798 63.200 0.056 0.000 0.915 332 S HN 0.454 nan 8.310 nan 0.000 0.439 333 S N -0.785 114.944 115.700 0.050 0.000 2.359 333 S HA -0.183 4.401 4.470 0.190 0.000 0.224 333 S C 1.674 176.290 174.600 0.026 0.000 1.035 333 S CA 1.747 59.970 58.200 0.038 0.000 1.018 333 S CB -0.849 62.365 63.200 0.022 0.000 0.876 333 S HN 0.744 nan 8.310 nan 0.000 0.448 334 Y N 0.794 121.013 120.300 -0.135 0.000 2.097 334 Y HA -0.151 4.517 4.550 0.197 0.000 0.282 334 Y C 1.752 177.564 175.900 -0.146 0.000 1.152 334 Y CA 2.126 60.098 58.100 -0.214 0.000 1.136 334 Y CB -0.585 37.631 38.460 -0.407 0.000 0.975 334 Y HN 0.330 nan 8.280 nan 0.000 0.498 335 F N -1.482 118.559 119.950 0.152 0.000 2.407 335 F HA -0.076 4.564 4.527 0.189 0.000 0.299 335 F C 2.330 178.126 175.800 -0.007 0.000 1.097 335 F CA 0.900 58.943 58.000 0.072 0.000 1.422 335 F CB -0.842 38.232 39.000 0.123 0.000 1.067 335 F HN 0.008 nan 8.300 nan 0.000 0.539 336 V N -1.755 118.249 119.914 0.151 0.000 3.623 336 V HA 0.009 4.243 4.120 0.190 0.000 0.271 336 V C 1.449 177.552 176.094 0.016 0.000 1.248 336 V CA 1.137 63.491 62.300 0.091 0.000 1.156 336 V CB -0.300 31.581 31.823 0.096 0.000 0.870 336 V HN 0.240 nan 8.190 nan 0.000 0.453 337 S N -0.528 115.139 115.700 -0.055 0.000 2.523 337 S HA 0.188 4.772 4.470 0.190 0.000 0.217 337 S C 0.584 175.088 174.600 -0.160 0.000 0.996 337 S CA 0.202 58.339 58.200 -0.106 0.000 0.921 337 S CB 0.624 63.742 63.200 -0.136 0.000 0.829 337 S HN 0.598 nan 8.310 nan 0.000 0.495 338 T N 2.549 116.990 114.554 -0.188 0.000 3.077 338 T HA 0.300 4.764 4.350 0.190 0.000 0.359 338 T C 0.544 175.214 174.700 -0.049 0.000 1.108 338 T CA -0.438 61.538 62.100 -0.208 0.000 1.170 338 T CB 1.000 69.531 68.868 -0.560 0.000 1.045 338 T HN -0.031 nan 8.240 nan 0.000 0.505 339 M N 1.363 120.951 119.600 -0.020 0.000 2.419 339 M HA 0.025 4.619 4.480 0.190 0.000 0.264 339 M C 2.115 178.432 176.300 0.029 0.000 1.082 339 M CA 0.887 56.196 55.300 0.015 0.000 1.119 339 M CB -0.935 31.670 32.600 0.008 0.000 1.398 339 M HN 0.614 nan 8.290 nan 0.000 0.453 340 S N -1.519 114.196 115.700 0.024 0.000 2.605 340 S HA 0.104 4.688 4.470 0.190 0.000 0.217 340 S C 0.866 175.508 174.600 0.071 0.000 0.958 340 S CA -0.410 57.812 58.200 0.037 0.000 0.919 340 S CB -0.272 62.944 63.200 0.026 0.000 0.780 340 S HN 0.291 nan 8.310 nan 0.000 0.507 341 S N 2.262 118.030 115.700 0.112 0.000 2.552 341 S HA 0.163 4.747 4.470 0.190 0.000 0.289 341 S C 1.266 175.955 174.600 0.149 0.000 1.304 341 S CA 0.145 58.468 58.200 0.205 0.000 1.063 341 S CB 0.489 63.936 63.200 0.411 0.000 0.848 341 S HN 0.632 nan 8.310 nan 0.000 0.499 342 S N 4.536 120.320 115.700 0.139 0.000 2.535 342 S HA 0.246 4.830 4.470 0.190 0.000 0.214 342 S C 0.469 175.118 174.600 0.082 0.000 0.980 342 S CA -0.333 57.917 58.200 0.085 0.000 0.907 342 S CB -0.368 62.872 63.200 0.067 0.000 0.790 342 S HN 0.699 nan 8.310 nan 0.000 0.510 343 I N 2.886 123.546 120.570 0.150 0.000 2.505 343 I HA 0.163 4.447 4.170 0.190 0.000 0.287 343 I C 1.061 177.168 176.117 -0.016 0.000 1.104 343 I CA -0.389 60.989 61.300 0.129 0.000 1.387 343 I CB 0.840 39.031 38.000 0.318 0.000 1.404 343 I HN 0.068 nan 8.210 nan 0.000 0.528 344 K N 3.647 124.018 120.400 -0.050 0.000 2.335 344 K HA 0.208 4.642 4.320 0.190 0.000 0.195 344 K C 0.228 176.731 176.600 -0.162 0.000 1.058 344 K CA 0.576 56.792 56.287 -0.118 0.000 0.988 344 K CB 0.393 32.853 32.500 -0.066 0.000 0.880 344 K HN 0.484 nan 8.250 nan 0.000 0.513 345 T N 1.339 115.797 114.554 -0.161 0.000 2.881 345 T HA 0.414 4.878 4.350 0.190 0.000 0.290 345 T C -0.842 173.657 174.700 -0.334 0.000 1.000 345 T CA -0.590 61.330 62.100 -0.301 0.000 0.978 345 T CB 2.621 71.251 68.868 -0.397 0.000 0.997 345 T HN -0.300 nan 8.240 nan 0.000 0.443 346 V N 3.924 123.619 119.914 -0.364 0.000 2.409 346 V HA 0.439 4.673 4.120 0.190 0.000 0.291 346 V C -1.088 174.627 176.094 -0.632 0.000 1.020 346 V CA -0.966 61.122 62.300 -0.354 0.000 0.848 346 V CB 0.642 32.373 31.823 -0.154 0.000 0.990 346 V HN 0.836 nan 8.190 nan 0.000 0.430 347 Y N 3.931 124.039 120.300 -0.320 0.000 2.323 347 Y HA 0.602 5.264 4.550 0.187 0.000 0.331 347 Y C -0.230 175.330 175.900 -0.567 0.000 1.092 347 Y CA -0.570 57.313 58.100 -0.361 0.000 1.150 347 Y CB 1.381 39.698 38.460 -0.238 0.000 1.200 347 Y HN 0.522 nan 8.280 nan 0.000 0.472 348 F N 2.404 122.457 119.950 0.172 0.000 2.361 348 F HA 0.472 5.106 4.527 0.178 0.000 0.364 348 F C -0.526 175.237 175.800 -0.062 0.000 1.117 348 F CA -1.178 56.818 58.000 -0.006 0.000 1.071 348 F CB 0.840 39.777 39.000 -0.104 0.000 1.188 348 F HN 0.054 nan 8.300 nan 0.000 0.464 349 V N 5.788 125.723 119.914 0.034 0.000 2.357 349 V HA 0.523 4.757 4.120 0.190 0.000 0.284 349 V C -0.216 175.870 176.094 -0.013 0.000 1.018 349 V CA -0.651 61.651 62.300 0.002 0.000 0.841 349 V CB 1.361 33.161 31.823 -0.038 0.000 0.991 349 V HN 0.549 nan 8.190 nan 0.000 0.437 350 L N 4.003 125.238 121.223 0.020 0.000 2.370 350 L HA 0.585 5.039 4.340 0.190 0.000 0.266 350 L C 0.208 177.213 176.870 0.226 0.000 1.002 350 L CA -0.484 54.314 54.840 -0.071 0.000 0.818 350 L CB 2.040 44.015 42.059 -0.141 0.000 1.325 350 L HN 0.388 nan 8.230 nan 0.000 0.418 351 F N -0.784 119.139 119.950 -0.045 0.000 2.530 351 F HA 0.082 4.711 4.527 0.170 0.000 0.292 351 F C 1.051 176.842 175.800 -0.015 0.000 1.109 351 F CA -0.569 57.412 58.000 -0.031 0.000 1.450 351 F CB -0.316 38.667 39.000 -0.028 0.000 1.114 351 F HN 0.480 nan 8.300 nan 0.000 0.560 352 D N -1.132 119.350 120.400 0.137 0.000 2.252 352 D HA 0.148 4.902 4.640 0.190 0.000 0.245 352 D C 0.662 177.000 176.300 0.062 0.000 1.009 352 D CA -0.233 53.819 54.000 0.087 0.000 0.870 352 D CB 2.003 42.838 40.800 0.059 0.000 1.251 352 D HN -0.183 nan 8.370 nan 0.000 0.460 353 S N 1.031 116.764 115.700 0.055 0.000 2.370 353 S HA -0.225 4.359 4.470 0.190 0.000 0.226 353 S C 1.537 176.164 174.600 0.045 0.000 1.033 353 S CA 1.332 59.561 58.200 0.049 0.000 1.011 353 S CB -0.249 62.975 63.200 0.040 0.000 0.852 353 S HN 0.708 nan 8.310 nan 0.000 0.457 354 E N 1.040 121.263 120.200 0.038 0.000 2.058 354 E HA -0.147 4.317 4.350 0.190 0.000 0.194 354 E C 2.039 178.668 176.600 0.049 0.000 0.997 354 E CA 1.397 57.816 56.400 0.033 0.000 0.801 354 E CB -0.115 29.598 29.700 0.022 0.000 0.746 354 E HN 0.412 nan 8.360 nan 0.000 0.450 355 S N 0.734 116.468 115.700 0.057 0.000 2.370 355 S HA -0.153 4.431 4.470 0.190 0.000 0.226 355 S C 1.968 176.663 174.600 0.158 0.000 1.033 355 S CA 0.945 59.209 58.200 0.107 0.000 1.011 355 S CB -0.174 63.042 63.200 0.026 0.000 0.852 355 S HN 0.299 nan 8.310 nan 0.000 0.457 356 I N 1.734 122.359 120.570 0.093 0.000 2.127 356 I HA -0.166 4.118 4.170 0.190 0.000 0.241 356 I C 2.747 178.931 176.117 0.112 0.000 1.075 356 I CA 1.721 63.083 61.300 0.104 0.000 1.334 356 I CB -2.023 36.024 38.000 0.079 0.000 1.040 356 I HN 0.368 nan 8.210 nan 0.000 0.405 357 G N 1.088 109.933 108.800 0.074 0.000 2.440 357 G HA2 -0.227 3.847 3.960 0.190 0.000 0.218 357 G HA3 -0.227 3.847 3.960 0.190 0.000 0.218 357 G C 1.840 176.756 174.900 0.026 0.000 1.154 357 G CA 0.661 45.787 45.100 0.045 0.000 0.767 357 G HN 0.349 nan 8.290 nan 0.000 0.552 358 I N -0.920 119.669 120.570 0.030 0.000 2.179 358 I HA -0.162 4.122 4.170 0.190 0.000 0.242 358 I C 2.467 178.497 176.117 -0.145 0.000 1.088 358 I CA 1.014 62.281 61.300 -0.056 0.000 1.357 358 I CB -0.207 37.757 38.000 -0.061 0.000 1.051 358 I HN 0.119 nan 8.210 nan 0.000 0.409 359 Y N -0.116 120.116 120.300 -0.113 0.000 2.263 359 Y HA -0.169 4.502 4.550 0.202 0.000 0.292 359 Y C 2.491 178.313 175.900 -0.131 0.000 1.130 359 Y CA 1.130 59.122 58.100 -0.179 0.000 1.179 359 Y CB -0.586 37.766 38.460 -0.180 0.000 0.998 359 Y HN -0.114 nan 8.280 nan 0.000 0.532 360 V N 0.044 120.003 119.914 0.076 0.000 2.295 360 V HA -0.356 3.878 4.120 0.190 0.000 0.246 360 V C 2.107 178.190 176.094 -0.019 0.000 1.049 360 V CA 2.086 64.412 62.300 0.044 0.000 1.024 360 V CB -0.624 31.234 31.823 0.059 0.000 0.648 360 V HN 0.450 nan 8.190 nan 0.000 0.447 361 Q N -0.698 119.076 119.800 -0.043 0.000 2.030 361 Q HA -0.231 4.223 4.340 0.190 0.000 0.204 361 Q C 2.376 178.313 176.000 -0.104 0.000 0.986 361 Q CA 1.740 57.504 55.803 -0.064 0.000 0.843 361 Q CB -0.219 28.478 28.738 -0.069 0.000 0.904 361 Q HN 0.589 nan 8.270 nan 0.000 0.420 362 E N 0.430 120.524 120.200 -0.178 0.000 2.072 362 E HA -0.168 4.296 4.350 0.190 0.000 0.191 362 E C 1.856 178.345 176.600 -0.185 0.000 0.985 362 E CA 0.905 57.171 56.400 -0.224 0.000 0.801 362 E CB -0.252 29.218 29.700 -0.384 0.000 0.750 362 E HN 0.397 nan 8.360 nan 0.000 0.452 363 M N 0.327 119.824 119.600 -0.172 0.000 2.229 363 M HA -0.086 4.508 4.480 0.190 0.000 0.264 363 M C 2.035 178.301 176.300 -0.057 0.000 1.063 363 M CA 1.474 56.713 55.300 -0.102 0.000 1.114 363 M CB -0.004 32.577 32.600 -0.031 0.000 1.387 363 M HN 0.053 nan 8.290 nan 0.000 0.420 364 A N 0.219 123.010 122.820 -0.050 0.000 2.067 364 A HA -0.144 4.290 4.320 0.190 0.000 0.219 364 A C 1.883 179.438 177.584 -0.047 0.000 1.158 364 A CA 1.409 53.424 52.037 -0.037 0.000 0.661 364 A CB -0.472 18.514 19.000 -0.024 0.000 0.801 364 A HN 0.562 nan 8.150 nan 0.000 0.452 365 K N -0.552 119.811 120.400 -0.061 0.000 2.486 365 K HA 0.207 4.641 4.320 0.190 0.000 0.194 365 K C -0.029 176.536 176.600 -0.059 0.000 1.033 365 K CA 0.023 56.276 56.287 -0.056 0.000 1.004 365 K CB -0.090 32.371 32.500 -0.065 0.000 0.798 365 K HN 0.421 nan 8.250 nan 0.000 0.495 366 L N 1.233 122.411 121.223 -0.074 0.000 2.399 366 L HA 0.199 4.653 4.340 0.190 0.000 0.266 366 L C 0.114 176.885 176.870 -0.165 0.000 1.114 366 L CA -0.097 54.688 54.840 -0.092 0.000 0.804 366 L CB 0.801 42.812 42.059 -0.080 0.000 1.146 366 L HN 0.092 nan 8.230 nan 0.000 0.451 367 D N 0.000 120.257 120.400 -0.238 0.000 6.856 367 D HA 0.000 4.754 4.640 0.190 0.000 0.175 367 D CA 0.000 53.595 54.000 -0.675 0.000 0.868 367 D CB 0.000 40.364 40.800 -0.726 0.000 0.688 367 D HN 0.000 nan 8.370 nan 0.000 0.683