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 3l46_1_B DATA FIRST_RESID 236 DATA SEQUENCE GVPPFQDCIL SFLGFSDEEK TNMEEMTEMQ GGKYLPLGDE RCTHLVVEEN DATA SEQUENCE IVKDLPFEPS KKLYVVKQEW FWGSIQMDAR AGETMYLYEK ANTPE 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 236 G HA2 0.000 nan 3.960 nan 0.000 0.244 236 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 236 G C 0.000 174.872 174.900 -0.047 0.000 0.946 236 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 237 V N 3.806 123.693 119.914 -0.045 0.000 2.740 237 V HA 0.338 4.458 4.120 -0.000 0.000 0.303 237 V C -1.747 174.302 176.094 -0.075 0.000 1.054 237 V CA -0.575 61.699 62.300 -0.043 0.000 1.106 237 V CB 0.872 32.679 31.823 -0.026 0.000 0.957 237 V HN 0.374 nan 8.190 nan 0.000 0.486 238 P HA 0.144 nan 4.420 nan 0.000 0.266 238 P C -2.083 175.107 177.300 -0.183 0.000 1.195 238 P CA -1.081 61.945 63.100 -0.123 0.000 0.768 238 P CB 0.027 31.682 31.700 -0.076 0.000 0.838 239 P HA -0.110 nan 4.420 nan 0.000 0.216 239 P C 0.375 177.443 177.300 -0.388 0.000 1.150 239 P CA 1.534 64.322 63.100 -0.520 0.000 0.837 239 P CB -0.122 31.013 31.700 -0.942 0.000 0.786 240 F N -1.743 118.130 119.950 -0.129 0.000 2.639 240 F HA 0.285 4.812 4.527 -0.000 0.000 0.300 240 F C 1.003 176.801 175.800 -0.003 0.000 1.109 240 F CA -1.310 56.650 58.000 -0.066 0.000 1.335 240 F CB -1.376 37.589 39.000 -0.058 0.000 1.014 240 F HN -0.148 nan 8.300 nan 0.000 0.537 241 Q N 1.411 121.282 119.800 0.118 0.000 2.283 241 Q HA -0.021 4.318 4.340 -0.000 0.000 0.301 241 Q C 0.430 176.504 176.000 0.123 0.000 1.063 241 Q CA 1.001 56.859 55.803 0.093 0.000 0.952 241 Q CB -0.027 28.738 28.738 0.045 0.000 1.166 241 Q HN 0.345 nan 8.270 nan 0.000 0.381 242 D N 1.032 121.499 120.400 0.111 0.000 3.076 242 D HA -0.186 4.454 4.640 -0.000 0.000 0.218 242 D C -1.047 175.349 176.300 0.159 0.000 1.156 242 D CA 0.963 55.033 54.000 0.117 0.000 0.921 242 D CB -1.786 39.078 40.800 0.108 0.000 1.113 242 D HN 0.486 nan 8.370 nan 0.000 0.418 243 C N 0.644 120.048 119.300 0.173 0.000 2.411 243 C HA 0.709 5.169 4.460 -0.000 0.000 0.330 243 C C 0.843 175.911 174.990 0.131 0.000 1.224 243 C CA -0.824 58.311 59.018 0.195 0.000 1.770 243 C CB 1.174 28.987 27.740 0.122 0.000 2.297 243 C HN 0.170 nan 8.230 nan 0.000 0.507 244 I N 4.003 124.656 120.570 0.137 0.000 2.390 244 I HA 0.333 4.503 4.170 -0.000 0.000 0.283 244 I C -0.192 175.951 176.117 0.042 0.000 1.016 244 I CA 0.004 61.346 61.300 0.070 0.000 1.151 244 I CB 0.484 38.509 38.000 0.042 0.000 1.293 244 I HN 0.450 nan 8.210 nan 0.000 0.458 245 L N 5.120 126.327 121.223 -0.026 0.000 2.431 245 L HA 0.654 4.994 4.340 -0.000 0.000 0.260 245 L C 0.351 177.032 176.870 -0.315 0.000 1.098 245 L CA -0.371 54.332 54.840 -0.228 0.000 0.800 245 L CB 1.601 43.442 42.059 -0.364 0.000 1.210 245 L HN 0.673 nan 8.230 nan 0.000 0.465 246 S N -0.545 114.754 115.700 -0.668 0.000 2.588 246 S HA 0.748 5.218 4.470 -0.000 0.000 0.269 246 S C -1.254 172.774 174.600 -0.955 0.000 1.157 246 S CA -0.838 57.024 58.200 -0.563 0.000 0.824 246 S CB 1.707 64.791 63.200 -0.193 0.000 1.126 246 S HN 0.294 nan 8.310 nan 0.000 0.464 247 F N 0.531 120.473 119.950 -0.013 0.000 2.569 247 F HA 0.791 5.318 4.527 0.000 0.000 0.312 247 F C -0.852 175.046 175.800 0.165 0.000 1.109 247 F CA -0.831 57.198 58.000 0.048 0.000 0.919 247 F CB 2.058 40.984 39.000 -0.124 0.000 1.211 247 F HN 0.638 nan 8.300 nan 0.000 0.446 248 L N 2.211 123.669 121.223 0.391 0.000 2.438 248 L HA 0.833 5.173 4.340 -0.000 0.000 0.270 248 L C 0.102 176.962 176.870 -0.015 0.000 0.972 248 L CA -0.043 54.901 54.840 0.174 0.000 0.831 248 L CB 1.824 43.914 42.059 0.052 0.000 1.273 248 L HN 0.826 nan 8.230 nan 0.000 0.405 249 G N 2.725 111.465 108.800 -0.100 0.000 2.138 249 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.193 249 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.193 249 G C -0.380 174.188 174.900 -0.554 0.000 0.998 249 G CA 0.100 44.993 45.100 -0.344 0.000 0.668 249 G HN 0.421 nan 8.290 nan 0.000 0.516 250 F N 1.700 121.658 119.950 0.013 0.000 2.522 250 F HA 0.706 5.233 4.527 -0.000 0.000 0.324 250 F C 1.093 176.880 175.800 -0.022 0.000 1.077 250 F CA -0.400 57.593 58.000 -0.011 0.000 0.944 250 F CB 1.793 40.764 39.000 -0.049 0.000 1.175 250 F HN 0.248 nan 8.300 nan 0.000 0.468 251 S N -0.125 115.662 115.700 0.145 0.000 2.589 251 S HA 0.016 4.486 4.470 -0.000 0.000 0.265 251 S C 0.817 175.449 174.600 0.053 0.000 1.342 251 S CA -0.272 57.972 58.200 0.072 0.000 1.005 251 S CB 0.737 63.966 63.200 0.047 0.000 0.909 251 S HN 0.771 nan 8.310 nan 0.000 0.555 252 D N 0.302 120.714 120.400 0.020 0.000 2.149 252 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 252 D C 1.879 178.156 176.300 -0.038 0.000 0.990 252 D CA 1.842 55.836 54.000 -0.011 0.000 0.839 252 D CB -0.169 40.626 40.800 -0.009 0.000 0.948 252 D HN 0.827 nan 8.370 nan 0.000 0.460 253 E N 0.068 120.256 120.200 -0.020 0.000 2.058 253 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 253 E C 1.883 178.453 176.600 -0.051 0.000 0.997 253 E CA 1.241 57.624 56.400 -0.029 0.000 0.801 253 E CB -0.016 29.679 29.700 -0.009 0.000 0.746 253 E HN 0.400 nan 8.360 nan 0.000 0.450 254 E N 0.444 120.629 120.200 -0.025 0.000 2.072 254 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 254 E C 2.140 178.588 176.600 -0.254 0.000 0.985 254 E CA 1.072 57.444 56.400 -0.048 0.000 0.801 254 E CB -0.080 29.688 29.700 0.114 0.000 0.750 254 E HN 0.154 nan 8.360 nan 0.000 0.452 255 K N 0.651 120.899 120.400 -0.253 0.000 2.026 255 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 255 K C 2.299 178.587 176.600 -0.520 0.000 1.048 255 K CA 1.959 57.953 56.287 -0.488 0.000 0.929 255 K CB -0.149 32.206 32.500 -0.241 0.000 0.713 255 K HN 0.203 nan 8.250 nan 0.000 0.439 256 T N -0.840 113.535 114.554 -0.300 0.000 2.867 256 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 256 T C 1.659 176.210 174.700 -0.247 0.000 1.057 256 T CA 1.142 63.085 62.100 -0.261 0.000 1.136 256 T CB -0.342 68.442 68.868 -0.140 0.000 0.874 256 T HN 0.160 nan 8.240 nan 0.000 0.466 257 N N 1.518 120.096 118.700 -0.204 0.000 2.084 257 N HA 0.056 4.796 4.740 -0.000 0.000 0.190 257 N C 1.891 177.293 175.510 -0.180 0.000 1.030 257 N CA 1.424 54.403 53.050 -0.119 0.000 0.849 257 N CB -0.443 38.023 38.487 -0.033 0.000 1.012 257 N HN 0.484 nan 8.380 nan 0.000 0.423 258 M N 0.661 119.992 119.600 -0.449 0.000 2.175 258 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 258 M C 1.785 177.765 176.300 -0.534 0.000 1.063 258 M CA 1.169 56.053 55.300 -0.694 0.000 1.119 258 M CB -0.170 31.486 32.600 -1.573 0.000 1.377 258 M HN 0.127 nan 8.290 nan 0.000 0.415 259 E N 0.292 120.096 120.200 -0.659 0.000 2.051 259 E HA -0.237 4.112 4.350 -0.000 0.000 0.192 259 E C 1.940 178.442 176.600 -0.163 0.000 0.991 259 E CA 1.266 57.298 56.400 -0.614 0.000 0.799 259 E CB -0.153 28.876 29.700 -1.118 0.000 0.748 259 E HN 0.513 nan 8.360 nan 0.000 0.449 260 E N 0.575 120.708 120.200 -0.111 0.000 2.051 260 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 260 E C 2.088 178.742 176.600 0.089 0.000 0.991 260 E CA 1.208 57.625 56.400 0.028 0.000 0.799 260 E CB -0.015 29.689 29.700 0.007 0.000 0.748 260 E HN 0.092 nan 8.360 nan 0.000 0.449 261 M N 0.578 120.235 119.600 0.095 0.000 2.159 261 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 261 M C 2.022 178.460 176.300 0.230 0.000 1.063 261 M CA 1.716 57.110 55.300 0.157 0.000 1.110 261 M CB -0.413 32.312 32.600 0.209 0.000 1.374 261 M HN 0.011 nan 8.290 nan 0.000 0.411 262 T N 0.414 115.160 114.554 0.320 0.000 2.684 262 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 262 T C 1.664 176.569 174.700 0.341 0.000 1.036 262 T CA 1.894 64.246 62.100 0.420 0.000 1.148 262 T CB -0.281 68.835 68.868 0.415 0.000 0.863 262 T HN 0.535 nan 8.240 nan 0.000 0.436 263 E N 0.599 120.966 120.200 0.278 0.000 2.106 263 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 263 E C 2.178 178.855 176.600 0.128 0.000 0.984 263 E CA 0.684 57.204 56.400 0.199 0.000 0.806 263 E CB -0.216 29.603 29.700 0.198 0.000 0.750 263 E HN 0.424 nan 8.360 nan 0.000 0.458 264 M N 0.543 120.209 119.600 0.110 0.000 2.213 264 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 264 M C 1.010 177.318 176.300 0.015 0.000 1.062 264 M CA 1.398 56.730 55.300 0.053 0.000 1.105 264 M CB 0.296 32.921 32.600 0.042 0.000 1.385 264 M HN -0.068 nan 8.290 nan 0.000 0.417 265 Q N -0.156 119.658 119.800 0.024 0.000 2.222 265 Q HA 0.221 4.561 4.340 -0.000 0.000 0.206 265 Q C 0.912 176.893 176.000 -0.032 0.000 0.877 265 Q CA 0.714 56.452 55.803 -0.107 0.000 0.958 265 Q CB 0.511 29.041 28.738 -0.345 0.000 1.075 265 Q HN 0.787 nan 8.270 nan 0.000 0.483 266 G N -0.066 108.772 108.800 0.062 0.000 2.141 266 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.242 266 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.242 266 G C 0.411 175.388 174.900 0.130 0.000 0.982 266 G CA -0.047 45.093 45.100 0.067 0.000 0.662 266 G HN 0.581 nan 8.290 nan 0.000 0.527 267 G N -1.094 107.837 108.800 0.219 0.000 2.705 267 G HA2 0.698 4.658 3.960 -0.000 0.000 0.299 267 G HA3 0.698 4.658 3.960 -0.000 0.000 0.299 267 G C -0.359 174.630 174.900 0.149 0.000 1.315 267 G CA -0.551 44.676 45.100 0.212 0.000 1.045 267 G HN 0.242 nan 8.290 nan 0.000 0.517 268 K N -1.241 119.221 120.400 0.103 0.000 2.378 268 K HA 0.530 4.849 4.320 -0.000 0.000 0.244 268 K C -1.463 175.181 176.600 0.074 0.000 1.039 268 K CA -0.591 55.696 56.287 0.000 0.000 0.863 268 K CB 2.022 34.486 32.500 -0.060 0.000 1.326 268 K HN 0.694 nan 8.250 nan 0.000 0.460 269 Y N -1.858 118.472 120.300 0.051 0.000 2.588 269 Y HA 0.774 5.324 4.550 -0.000 0.000 0.343 269 Y C -1.100 174.814 175.900 0.024 0.000 1.065 269 Y CA -1.206 56.921 58.100 0.044 0.000 1.038 269 Y CB 1.316 39.867 38.460 0.150 0.000 1.297 269 Y HN 0.356 nan 8.280 nan 0.000 0.467 270 L N 1.639 122.971 121.223 0.181 0.000 2.491 270 L HA 0.637 4.977 4.340 -0.000 0.000 0.254 270 L C -2.692 174.234 176.870 0.094 0.000 1.048 270 L CA -2.376 52.518 54.840 0.090 0.000 0.855 270 L CB 3.183 45.241 42.059 -0.002 0.000 1.466 270 L HN 0.454 nan 8.230 nan 0.000 0.409 271 P HA 0.080 nan 4.420 nan 0.000 0.272 271 P C -0.747 176.514 177.300 -0.064 0.000 1.223 271 P CA -0.470 62.640 63.100 0.016 0.000 0.784 271 P CB 0.425 32.121 31.700 -0.006 0.000 0.923 272 L N 2.415 123.603 121.223 -0.059 0.000 2.628 272 L HA 0.223 4.563 4.340 -0.000 0.000 0.274 272 L C 1.327 177.975 176.870 -0.371 0.000 1.209 272 L CA 1.908 56.672 54.840 -0.127 0.000 0.930 272 L CB -1.313 40.736 42.059 -0.017 0.000 1.183 272 L HN 0.774 nan 8.230 nan 0.000 0.492 273 G N 2.539 110.883 108.800 -0.760 0.000 2.175 273 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 273 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 273 G C 0.242 174.748 174.900 -0.657 0.000 0.982 273 G CA 0.144 44.391 45.100 -1.421 0.000 0.641 273 G HN 0.811 nan 8.290 nan 0.000 0.527 274 D N 0.758 120.945 120.400 -0.356 0.000 2.450 274 D HA 0.339 4.979 4.640 -0.000 0.000 0.247 274 D C 1.497 177.707 176.300 -0.151 0.000 1.162 274 D CA 0.497 54.380 54.000 -0.194 0.000 0.879 274 D CB 0.782 41.511 40.800 -0.118 0.000 1.163 274 D HN 0.187 nan 8.370 nan 0.000 0.472 275 E N 3.233 123.370 120.200 -0.104 0.000 2.265 275 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 275 E C 1.861 178.433 176.600 -0.045 0.000 0.996 275 E CA 0.923 57.287 56.400 -0.059 0.000 0.832 275 E CB -0.081 29.595 29.700 -0.040 0.000 0.756 275 E HN 0.539 nan 8.360 nan 0.000 0.491 276 R N -0.696 119.776 120.500 -0.047 0.000 2.275 276 R HA 0.157 4.497 4.340 -0.000 0.000 0.199 276 R C 0.886 177.172 176.300 -0.024 0.000 0.989 276 R CA -0.039 56.042 56.100 -0.032 0.000 1.016 276 R CB -0.249 30.033 30.300 -0.030 0.000 0.918 276 R HN 0.217 nan 8.270 nan 0.000 0.473 277 C N 1.168 120.448 119.300 -0.034 0.000 2.657 277 C HA 0.006 4.466 4.460 -0.000 0.000 0.420 277 C C 2.311 177.296 174.990 -0.010 0.000 1.323 277 C CA 0.038 59.045 59.018 -0.019 0.000 1.894 277 C CB 1.038 28.754 27.740 -0.040 0.000 2.681 277 C HN 0.548 nan 8.230 nan 0.000 0.613 278 T N -0.966 113.614 114.554 0.045 0.000 3.044 278 T HA 0.078 4.428 4.350 -0.000 0.000 0.255 278 T C 0.249 174.883 174.700 -0.109 0.000 1.073 278 T CA 0.825 62.944 62.100 0.032 0.000 1.125 278 T CB -0.080 68.917 68.868 0.215 0.000 0.908 278 T HN 0.808 nan 8.240 nan 0.000 0.480 279 H N -0.247 118.788 119.070 -0.059 0.000 2.851 279 H HA 0.721 5.277 4.556 0.000 0.000 0.372 279 H C -1.618 173.585 175.328 -0.208 0.000 1.158 279 H CA -1.028 54.923 56.048 -0.163 0.000 1.159 279 H CB 1.933 31.480 29.762 -0.357 0.000 1.757 279 H HN 0.159 nan 8.280 nan 0.000 0.546 280 L N 2.781 123.953 121.223 -0.085 0.000 2.343 280 L HA 0.528 4.867 4.340 -0.000 0.000 0.278 280 L C -1.454 175.335 176.870 -0.136 0.000 0.996 280 L CA -0.654 54.116 54.840 -0.117 0.000 0.831 280 L CB 1.290 43.347 42.059 -0.004 0.000 1.232 280 L HN 0.474 nan 8.230 nan 0.000 0.413 281 V N 6.055 125.858 119.914 -0.184 0.000 2.383 281 V HA 0.489 4.609 4.120 -0.000 0.000 0.275 281 V C -0.054 176.143 176.094 0.171 0.000 1.036 281 V CA -0.529 61.770 62.300 -0.002 0.000 0.889 281 V CB 1.369 33.184 31.823 -0.014 0.000 0.985 281 V HN 0.550 nan 8.190 nan 0.000 0.459 282 V N 3.819 123.801 119.914 0.113 0.000 2.513 282 V HA 0.400 4.520 4.120 -0.000 0.000 0.299 282 V C 0.219 176.316 176.094 0.006 0.000 1.035 282 V CA -0.715 61.565 62.300 -0.033 0.000 0.889 282 V CB 2.031 33.597 31.823 -0.427 0.000 0.988 282 V HN 0.788 nan 8.190 nan 0.000 0.440 283 E N 4.221 124.257 120.200 -0.274 0.000 1.893 283 E HA 0.078 4.428 4.350 -0.000 0.000 0.269 283 E C 1.180 177.689 176.600 -0.150 0.000 1.129 283 E CA -0.183 56.003 56.400 -0.357 0.000 0.904 283 E CB 0.763 29.908 29.700 -0.925 0.000 1.077 283 E HN 0.798 nan 8.360 nan 0.000 0.407 284 E N 2.901 123.111 120.200 0.016 0.000 2.409 284 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 284 E C 0.118 176.773 176.600 0.091 0.000 1.024 284 E CA 0.770 57.253 56.400 0.137 0.000 0.861 284 E CB -0.136 29.737 29.700 0.289 0.000 0.788 284 E HN 0.368 nan 8.360 nan 0.000 0.521 285 N N -0.060 118.656 118.700 0.027 0.000 2.412 285 N HA 0.067 4.807 4.740 -0.000 0.000 0.184 285 N C 1.193 176.692 175.510 -0.018 0.000 1.101 285 N CA 0.122 53.181 53.050 0.014 0.000 0.881 285 N CB 0.328 38.823 38.487 0.013 0.000 0.969 285 N HN 0.108 nan 8.380 nan 0.000 0.459 286 I N -0.018 120.515 120.570 -0.060 0.000 3.616 286 I HA 0.119 4.289 4.170 -0.000 0.000 0.296 286 I C 0.648 176.735 176.117 -0.050 0.000 1.226 286 I CA 0.563 61.816 61.300 -0.078 0.000 1.394 286 I CB -0.264 37.643 38.000 -0.155 0.000 1.171 286 I HN -0.121 nan 8.210 nan 0.000 0.442 287 V N -0.100 119.789 119.914 -0.043 0.000 2.960 287 V HA 0.547 4.667 4.120 -0.000 0.000 0.315 287 V C 0.255 176.394 176.094 0.076 0.000 1.087 287 V CA -0.689 61.604 62.300 -0.011 0.000 0.982 287 V CB 2.078 33.866 31.823 -0.058 0.000 1.039 287 V HN 0.406 nan 8.190 nan 0.000 0.437 288 K N -0.185 120.270 120.400 0.093 0.000 2.483 288 K HA 0.516 4.836 4.320 -0.000 0.000 0.206 288 K C -0.404 176.289 176.600 0.156 0.000 1.086 288 K CA -0.257 56.114 56.287 0.140 0.000 1.052 288 K CB 0.758 33.298 32.500 0.067 0.000 0.904 288 K HN 0.714 nan 8.250 nan 0.000 0.557 289 D N 0.368 120.849 120.400 0.134 0.000 2.725 289 D HA 0.370 5.010 4.640 -0.000 0.000 0.292 289 D C -1.466 174.848 176.300 0.023 0.000 1.288 289 D CA -0.553 53.505 54.000 0.096 0.000 0.784 289 D CB 1.430 42.254 40.800 0.040 0.000 1.308 289 D HN 0.052 nan 8.370 nan 0.000 0.429 290 L N 1.336 122.538 121.223 -0.035 0.000 2.330 290 L HA 0.535 4.875 4.340 -0.000 0.000 0.271 290 L C -1.453 175.367 176.870 -0.082 0.000 1.013 290 L CA -1.601 53.163 54.840 -0.127 0.000 0.816 290 L CB 2.044 43.898 42.059 -0.342 0.000 1.287 290 L HN 0.316 nan 8.230 nan 0.000 0.435 291 P HA 0.136 nan 4.420 nan 0.000 0.256 291 P C -0.808 176.628 177.300 0.227 0.000 1.384 291 P CA 0.258 63.428 63.100 0.117 0.000 0.879 291 P CB -0.141 31.651 31.700 0.153 0.000 1.403 292 F N -2.918 117.027 119.950 -0.008 0.000 2.741 292 F HA 0.534 5.061 4.527 -0.000 0.000 0.311 292 F C -1.080 174.714 175.800 -0.010 0.000 1.149 292 F CA -1.599 56.395 58.000 -0.010 0.000 0.930 292 F CB 1.159 40.150 39.000 -0.015 0.000 1.312 292 F HN -0.334 nan 8.300 nan 0.000 0.450 293 E N 3.015 123.215 120.200 -0.000 0.000 2.105 293 E HA 0.389 4.739 4.350 -0.000 0.000 0.285 293 E C -2.451 174.134 176.600 -0.025 0.000 1.055 293 E CA -2.019 54.326 56.400 -0.090 0.000 0.843 293 E CB 0.783 30.481 29.700 -0.003 0.000 1.067 293 E HN 0.363 nan 8.360 nan 0.000 0.398 294 P HA -0.054 nan 4.420 nan 0.000 0.267 294 P C -0.430 176.890 177.300 0.033 0.000 1.200 294 P CA -0.148 62.944 63.100 -0.012 0.000 0.772 294 P CB 0.940 32.567 31.700 -0.121 0.000 0.855 295 S N 1.406 117.146 115.700 0.067 0.000 2.569 295 S HA 0.191 4.661 4.470 -0.000 0.000 0.274 295 S C 1.792 176.361 174.600 -0.052 0.000 1.353 295 S CA 0.375 58.576 58.200 0.001 0.000 1.023 295 S CB 0.089 63.282 63.200 -0.012 0.000 0.876 295 S HN 0.489 nan 8.310 nan 0.000 0.540 296 K N 2.229 122.592 120.400 -0.060 0.000 2.280 296 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 296 K C 2.225 178.743 176.600 -0.137 0.000 1.047 296 K CA 2.022 58.260 56.287 -0.083 0.000 0.942 296 K CB -1.637 30.824 32.500 -0.064 0.000 0.739 296 K HN 0.883 nan 8.250 nan 0.000 0.457 297 K N -0.168 120.138 120.400 -0.156 0.000 2.361 297 K HA 0.421 4.741 4.320 -0.000 0.000 0.196 297 K C 1.010 177.364 176.600 -0.409 0.000 1.039 297 K CA 0.515 56.651 56.287 -0.252 0.000 1.001 297 K CB -0.334 32.055 32.500 -0.185 0.000 0.795 297 K HN 0.400 nan 8.250 nan 0.000 0.495 298 L N 1.918 122.970 121.223 -0.285 0.000 2.455 298 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 298 L C -0.779 175.863 176.870 -0.381 0.000 1.174 298 L CA -0.519 54.150 54.840 -0.286 0.000 0.869 298 L CB -0.008 41.992 42.059 -0.098 0.000 1.130 298 L HN 0.420 nan 8.230 nan 0.000 0.474 299 Y N 4.551 124.661 120.300 -0.317 0.000 2.404 299 Y HA 0.382 4.932 4.550 -0.000 0.000 0.344 299 Y C 0.097 175.842 175.900 -0.259 0.000 0.995 299 Y CA -0.549 57.346 58.100 -0.341 0.000 1.201 299 Y CB 0.836 38.924 38.460 -0.619 0.000 1.151 299 Y HN 0.234 nan 8.280 nan 0.000 0.517 300 V N 5.824 125.737 119.914 -0.002 0.000 2.328 300 V HA 0.497 4.617 4.120 -0.000 0.000 0.278 300 V C -0.215 175.916 176.094 0.060 0.000 1.021 300 V CA -0.795 61.506 62.300 0.002 0.000 0.838 300 V CB 0.799 32.641 31.823 0.031 0.000 0.999 300 V HN 0.578 nan 8.190 nan 0.000 0.447 301 V N 2.116 122.035 119.914 0.009 0.000 2.864 301 V HA 0.691 4.811 4.120 -0.000 0.000 0.314 301 V C -0.020 176.183 176.094 0.180 0.000 1.073 301 V CA -1.013 61.338 62.300 0.084 0.000 0.956 301 V CB 1.848 33.599 31.823 -0.121 0.000 1.023 301 V HN 0.518 nan 8.190 nan 0.000 0.435 302 K N 0.981 121.561 120.400 0.300 0.000 2.230 302 K HA 0.150 4.470 4.320 -0.000 0.000 0.253 302 K C 1.286 178.075 176.600 0.315 0.000 1.008 302 K CA 0.531 57.004 56.287 0.310 0.000 0.910 302 K CB 0.768 33.478 32.500 0.350 0.000 0.994 302 K HN 1.018 nan 8.250 nan 0.000 0.495 303 Q N 0.245 120.243 119.800 0.329 0.000 2.181 303 Q HA -0.252 4.088 4.340 -0.000 0.000 0.205 303 Q C 1.819 178.048 176.000 0.382 0.000 0.980 303 Q CA 2.090 58.146 55.803 0.421 0.000 0.862 303 Q CB -0.058 28.990 28.738 0.517 0.000 0.905 303 Q HN 0.611 nan 8.270 nan 0.000 0.429 304 E N -0.328 120.010 120.200 0.230 0.000 2.268 304 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 304 E C 1.238 177.637 176.600 -0.336 0.000 0.995 304 E CA 1.123 57.534 56.400 0.019 0.000 0.836 304 E CB -0.515 29.146 29.700 -0.066 0.000 0.763 304 E HN 0.567 nan 8.360 nan 0.000 0.491 305 W N -0.338 120.685 121.300 -0.463 0.000 2.342 305 W HA -0.216 4.444 4.660 -0.000 0.000 0.297 305 W C 1.702 178.185 176.519 -0.060 0.000 1.213 305 W CA 1.817 58.956 57.345 -0.342 0.000 1.251 305 W CB -0.505 28.965 29.460 0.016 0.000 1.136 305 W HN 0.191 nan 8.180 nan 0.000 0.526 306 F N -0.504 119.425 119.950 -0.035 0.000 2.074 306 F HA -0.095 4.432 4.527 -0.000 0.000 0.293 306 F C 1.812 177.407 175.800 -0.342 0.000 1.116 306 F CA 2.381 60.226 58.000 -0.258 0.000 1.212 306 F CB -1.084 37.728 39.000 -0.314 0.000 0.998 306 F HN -0.157 nan 8.300 nan 0.000 0.471 307 W N 0.350 121.721 121.300 0.119 0.000 2.436 307 W HA 0.064 4.724 4.660 -0.000 0.000 0.284 307 W C 2.628 179.056 176.519 -0.152 0.000 1.225 307 W CA 0.950 58.287 57.345 -0.013 0.000 1.271 307 W CB -1.183 28.335 29.460 0.098 0.000 1.114 307 W HN 0.148 nan 8.180 nan 0.000 0.559 308 G N -0.040 108.747 108.800 -0.021 0.000 2.440 308 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 308 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 308 G C 1.594 176.373 174.900 -0.202 0.000 1.154 308 G CA 1.454 46.492 45.100 -0.104 0.000 0.767 308 G HN 0.196 nan 8.290 nan 0.000 0.552 309 S N 0.441 115.892 115.700 -0.414 0.000 2.368 309 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 309 S C 2.286 176.589 174.600 -0.494 0.000 1.030 309 S CA 0.978 58.856 58.200 -0.537 0.000 0.999 309 S CB -0.219 62.471 63.200 -0.849 0.000 0.844 309 S HN 0.391 nan 8.310 nan 0.000 0.459 310 I N 1.394 121.673 120.570 -0.485 0.000 2.179 310 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 310 I C 2.796 178.793 176.117 -0.201 0.000 1.088 310 I CA 1.342 62.412 61.300 -0.383 0.000 1.357 310 I CB -0.368 37.458 38.000 -0.290 0.000 1.051 310 I HN 0.361 nan 8.210 nan 0.000 0.409 311 Q N 0.841 120.575 119.800 -0.111 0.000 2.084 311 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 311 Q C 2.342 178.294 176.000 -0.080 0.000 0.978 311 Q CA 1.706 57.475 55.803 -0.058 0.000 0.844 311 Q CB -0.067 28.666 28.738 -0.007 0.000 0.898 311 Q HN 0.451 nan 8.270 nan 0.000 0.426 312 M N 0.095 119.631 119.600 -0.107 0.000 2.476 312 M HA -0.103 4.377 4.480 -0.000 0.000 0.262 312 M C -0.201 176.026 176.300 -0.123 0.000 1.079 312 M CA 1.044 56.287 55.300 -0.095 0.000 1.104 312 M CB 0.327 32.870 32.600 -0.096 0.000 1.409 312 M HN 0.212 nan 8.290 nan 0.000 0.467 313 D N 0.825 121.119 120.400 -0.177 0.000 2.708 313 D HA -0.162 4.478 4.640 -0.000 0.000 0.236 313 D C -0.991 175.190 176.300 -0.199 0.000 1.146 313 D CA 0.933 54.814 54.000 -0.199 0.000 0.662 313 D CB -0.716 40.003 40.800 -0.136 0.000 1.059 313 D HN 0.534 nan 8.370 nan 0.000 0.428 314 A N 0.088 122.762 122.820 -0.242 0.000 2.597 314 A HA 0.633 4.953 4.320 -0.000 0.000 0.292 314 A C -0.425 177.011 177.584 -0.247 0.000 1.057 314 A CA -0.482 51.438 52.037 -0.196 0.000 0.674 314 A CB 1.129 20.063 19.000 -0.110 0.000 1.278 314 A HN 0.193 nan 8.150 nan 0.000 0.416 315 R N 1.093 121.493 120.500 -0.167 0.000 2.351 315 R HA 0.471 4.810 4.340 -0.000 0.000 0.318 315 R C 0.475 176.745 176.300 -0.049 0.000 1.055 315 R CA 0.556 56.582 56.100 -0.123 0.000 0.968 315 R CB 0.321 30.656 30.300 0.059 0.000 0.974 315 R HN 1.100 nan 8.270 nan 0.000 0.439 316 A N 3.277 125.992 122.820 -0.175 0.000 2.327 316 A HA 0.369 4.689 4.320 -0.000 0.000 0.255 316 A C 0.317 178.131 177.584 0.385 0.000 1.099 316 A CA -0.040 52.017 52.037 0.034 0.000 0.801 316 A CB 0.474 19.426 19.000 -0.079 0.000 1.062 316 A HN 0.864 nan 8.150 nan 0.000 0.496 317 G N -0.321 108.701 108.800 0.369 0.000 2.354 317 G HA2 0.400 4.360 3.960 -0.000 0.000 0.266 317 G HA3 0.400 4.360 3.960 -0.000 0.000 0.266 317 G C 0.174 175.330 174.900 0.425 0.000 1.242 317 G CA -0.101 45.181 45.100 0.303 0.000 0.923 317 G HN 0.769 nan 8.290 nan 0.000 0.476 318 E N 1.471 121.805 120.200 0.224 0.000 2.268 318 E HA -0.059 4.290 4.350 -0.000 0.000 0.195 318 E C 2.398 179.054 176.600 0.093 0.000 0.995 318 E CA 1.388 57.796 56.400 0.013 0.000 0.836 318 E CB 0.175 29.626 29.700 -0.415 0.000 0.763 318 E HN 0.496 nan 8.360 nan 0.000 0.491 319 T N 0.565 115.176 114.554 0.094 0.000 2.894 319 T HA -0.044 4.306 4.350 -0.000 0.000 0.258 319 T C 1.799 176.525 174.700 0.044 0.000 1.043 319 T CA 0.887 63.033 62.100 0.077 0.000 1.141 319 T CB -0.149 68.757 68.868 0.062 0.000 0.873 319 T HN 0.188 nan 8.240 nan 0.000 0.449 320 M N 0.472 120.069 119.600 -0.004 0.000 2.106 320 M HA -0.151 4.329 4.480 -0.000 0.000 0.259 320 M C 0.561 176.739 176.300 -0.203 0.000 1.068 320 M CA 1.822 57.023 55.300 -0.164 0.000 1.100 320 M CB -0.141 32.276 32.600 -0.305 0.000 1.351 320 M HN 0.219 nan 8.290 nan 0.000 0.404 321 Y N 0.418 120.828 120.300 0.183 0.000 2.683 321 Y HA 0.331 4.881 4.550 0.000 0.000 0.297 321 Y C -0.271 175.730 175.900 0.169 0.000 1.147 321 Y CA -1.197 57.031 58.100 0.213 0.000 1.274 321 Y CB -0.411 38.259 38.460 0.351 0.000 1.143 321 Y HN 0.160 nan 8.280 nan 0.000 0.527 322 L N 0.829 122.178 121.223 0.210 0.000 2.499 322 L HA 0.022 4.362 4.340 -0.000 0.000 0.273 322 L C -0.001 176.986 176.870 0.195 0.000 1.195 322 L CA -0.326 54.614 54.840 0.166 0.000 0.882 322 L CB -0.031 42.085 42.059 0.096 0.000 1.133 322 L HN 0.285 nan 8.230 nan 0.000 0.483 323 Y N 3.680 124.024 120.300 0.074 0.000 2.702 323 Y HA -0.065 4.485 4.550 -0.000 0.000 0.336 323 Y C 1.510 177.433 175.900 0.037 0.000 1.235 323 Y CA 0.888 59.023 58.100 0.059 0.000 1.492 323 Y CB 0.437 38.914 38.460 0.029 0.000 1.308 323 Y HN 0.921 nan 8.280 nan 0.000 0.589 324 E N 3.445 123.264 120.200 -0.635 0.000 2.130 324 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 324 E C 0.565 176.858 176.600 -0.512 0.000 0.998 324 E CA 1.781 57.880 56.400 -0.501 0.000 0.806 324 E CB 0.067 29.509 29.700 -0.431 0.000 0.738 324 E HN 0.719 nan 8.360 nan 0.000 0.459 325 K N -0.274 119.624 120.400 -0.836 0.000 2.576 325 K HA 0.311 4.631 4.320 -0.000 0.000 0.209 325 K C -0.576 175.947 176.600 -0.129 0.000 1.049 325 K CA -0.206 55.862 56.287 -0.365 0.000 1.140 325 K CB 1.414 33.759 32.500 -0.259 0.000 0.871 325 K HN 0.021 nan 8.250 nan 0.000 0.479 326 A N 0.865 123.641 122.820 -0.073 0.000 2.337 326 A HA 0.509 4.829 4.320 -0.000 0.000 0.331 326 A C -0.509 177.068 177.584 -0.012 0.000 1.137 326 A CA -0.821 51.229 52.037 0.023 0.000 0.807 326 A CB 0.815 19.885 19.000 0.117 0.000 1.250 326 A HN 0.088 nan 8.150 nan 0.000 0.468 327 N N 0.313 119.003 118.700 -0.016 0.000 2.482 327 N HA 0.477 5.217 4.740 -0.000 0.000 0.279 327 N C 0.286 175.791 175.510 -0.009 0.000 1.182 327 N CA 0.051 53.091 53.050 -0.016 0.000 0.969 327 N CB 1.332 39.803 38.487 -0.026 0.000 1.201 327 N HN 0.816 nan 8.380 nan 0.000 0.523 328 T N -1.498 113.056 114.554 -0.000 0.000 2.860 328 T HA 0.320 4.670 4.350 -0.000 0.000 0.299 328 T C -2.275 172.399 174.700 -0.044 0.000 1.045 328 T CA -1.075 61.031 62.100 0.009 0.000 1.071 328 T CB -0.010 68.879 68.868 0.035 0.000 0.985 328 T HN 0.221 nan 8.240 nan 0.000 0.537 329 P HA 0.321 nan 4.420 nan 0.000 0.269 329 P C -0.177 177.064 177.300 -0.098 0.000 1.217 329 P CA -0.227 62.771 63.100 -0.170 0.000 0.783 329 P CB 0.449 31.940 31.700 -0.349 0.000 0.898 330 E N 0.000 120.144 120.200 -0.094 0.000 2.725 330 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 330 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 330 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 330 E HN 0.000 nan 8.360 nan 0.000 0.440