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 2hxp_1_A DATA FIRST_RESID 202 DATA SEQUENCE SFPVQILPNL YLGSARDSAN LESLAKLGIR YILNVTPNLP NFFEKNGDFH DATA SEQUENCE YKQIPISDHW SQNLSRFFPE AIEFIDEALS QNCGVLVHSL AGVSRSVTVT DATA SEQUENCE VAYLMQKLHL SLNDAYDLVK RKKSNISPNF NFMGQLLDFE RSLR 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 202 S HA 0.000 nan 4.470 nan 0.000 0.327 202 S C 0.000 174.696 174.600 0.160 0.000 1.055 202 S CA 0.000 58.226 58.200 0.044 0.000 1.107 202 S CB 0.000 63.259 63.200 0.098 0.000 0.593 203 F N 1.469 121.420 119.950 0.002 0.000 2.635 203 F HA 0.901 5.430 4.527 0.003 0.000 0.314 203 F C -3.508 172.310 175.800 0.030 0.000 1.119 203 F CA -1.835 56.167 58.000 0.005 0.000 1.000 203 F CB 0.210 39.217 39.000 0.010 0.000 1.278 203 F HN -0.075 nan 8.300 nan 0.000 0.446 204 P HA 0.412 nan 4.420 nan 0.000 0.278 204 P C -0.649 176.862 177.300 0.352 0.000 1.238 204 P CA -0.675 62.518 63.100 0.154 0.000 0.794 204 P CB 1.507 33.300 31.700 0.155 0.000 0.955 205 V N 0.003 120.074 119.914 0.261 0.000 2.607 205 V HA 0.363 4.485 4.120 0.003 0.000 0.289 205 V C -0.015 176.213 176.094 0.223 0.000 1.053 205 V CA -0.714 61.761 62.300 0.292 0.000 0.996 205 V CB 1.005 32.929 31.823 0.168 0.000 0.995 205 V HN 0.501 nan 8.190 nan 0.000 0.476 206 Q N 2.562 122.439 119.800 0.127 0.000 2.279 206 Q HA 0.368 4.710 4.340 0.003 0.000 0.256 206 Q C 0.046 175.956 176.000 -0.150 0.000 0.937 206 Q CA -0.711 54.960 55.803 -0.219 0.000 0.933 206 Q CB 1.436 29.965 28.738 -0.349 0.000 1.189 206 Q HN 0.824 nan 8.270 nan 0.000 0.417 207 I N 3.416 123.874 120.570 -0.187 0.000 2.729 207 I HA 0.122 4.294 4.170 0.003 0.000 0.256 207 I C 0.606 176.661 176.117 -0.103 0.000 1.115 207 I CA 0.837 62.074 61.300 -0.106 0.000 1.446 207 I CB -0.293 37.664 38.000 -0.072 0.000 1.176 207 I HN 0.596 nan 8.210 nan 0.000 0.446 208 L N -0.143 120.997 121.223 -0.139 0.000 2.327 208 L HA 0.403 4.745 4.340 0.003 0.000 0.258 208 L C -2.502 174.268 176.870 -0.166 0.000 1.024 208 L CA -1.829 52.951 54.840 -0.100 0.000 0.825 208 L CB 2.166 44.209 42.059 -0.027 0.000 1.386 208 L HN -0.232 nan 8.230 nan 0.000 0.417 209 P HA 0.032 nan 4.420 nan 0.000 0.260 209 P C -0.258 176.956 177.300 -0.143 0.000 1.185 209 P CA 0.726 63.751 63.100 -0.125 0.000 0.763 209 P CB 0.201 31.861 31.700 -0.067 0.000 0.776 210 N N -0.126 118.461 118.700 -0.188 0.000 2.965 210 N HA -0.184 4.558 4.740 0.003 0.000 0.232 210 N C -0.343 175.074 175.510 -0.155 0.000 0.913 210 N CA 0.787 53.781 53.050 -0.093 0.000 0.981 210 N CB -1.316 37.142 38.487 -0.049 0.000 1.077 210 N HN 0.304 nan 8.380 nan 0.000 0.589 211 L N 1.511 122.534 121.223 -0.333 0.000 2.276 211 L HA 0.494 4.836 4.340 0.003 0.000 0.286 211 L C -0.946 175.695 176.870 -0.382 0.000 1.024 211 L CA -0.765 53.922 54.840 -0.254 0.000 0.826 211 L CB 0.401 42.336 42.059 -0.207 0.000 1.211 211 L HN 0.040 nan 8.230 nan 0.000 0.422 212 Y N 4.749 125.043 120.300 -0.009 0.000 2.446 212 Y HA 0.649 5.201 4.550 0.003 0.000 0.338 212 Y C -0.564 175.357 175.900 0.035 0.000 1.055 212 Y CA -0.802 57.313 58.100 0.027 0.000 1.101 212 Y CB 2.007 40.497 38.460 0.050 0.000 1.221 212 Y HN 0.523 nan 8.280 nan 0.000 0.460 213 L N 2.378 123.712 121.223 0.184 0.000 2.325 213 L HA 0.906 5.248 4.340 0.003 0.000 0.281 213 L C -0.199 176.747 176.870 0.127 0.000 1.004 213 L CA 0.101 55.013 54.840 0.120 0.000 0.823 213 L CB 0.986 43.078 42.059 0.055 0.000 1.236 213 L HN 0.764 nan 8.230 nan 0.000 0.415 214 G N 2.012 110.893 108.800 0.136 0.000 2.911 214 G HA2 0.655 4.617 3.960 0.003 0.000 0.299 214 G HA3 0.655 4.617 3.960 0.003 0.000 0.299 214 G C -1.408 173.564 174.900 0.121 0.000 1.283 214 G CA 0.052 45.214 45.100 0.103 0.000 0.805 214 G HN 0.780 nan 8.290 nan 0.000 0.548 215 S N -1.602 114.140 115.700 0.070 0.000 2.759 215 S HA 0.669 5.142 4.470 0.003 0.000 0.310 215 S C 1.481 176.105 174.600 0.041 0.000 1.123 215 S CA 0.528 58.776 58.200 0.079 0.000 0.959 215 S CB 1.488 64.701 63.200 0.022 0.000 1.172 215 S HN 1.700 nan 8.310 nan 0.000 0.539 216 A N 0.469 123.346 122.820 0.094 0.000 2.019 216 A HA -0.038 4.284 4.320 0.003 0.000 0.219 216 A C 2.208 179.801 177.584 0.014 0.000 1.164 216 A CA 1.499 53.581 52.037 0.075 0.000 0.644 216 A CB -0.840 18.249 19.000 0.149 0.000 0.805 216 A HN 0.880 nan 8.150 nan 0.000 0.449 217 R N -0.153 120.346 120.500 -0.003 0.000 2.075 217 R HA -0.140 4.202 4.340 0.003 0.000 0.232 217 R C 1.235 177.502 176.300 -0.054 0.000 1.126 217 R CA 1.703 57.784 56.100 -0.031 0.000 0.963 217 R CB -0.302 29.980 30.300 -0.030 0.000 0.858 217 R HN 0.437 nan 8.270 nan 0.000 0.435 218 D N 0.067 120.435 120.400 -0.053 0.000 2.178 218 D HA -0.135 4.507 4.640 0.003 0.000 0.201 218 D C 1.814 178.084 176.300 -0.050 0.000 0.980 218 D CA 1.649 55.622 54.000 -0.044 0.000 0.842 218 D CB -0.119 40.666 40.800 -0.025 0.000 0.948 218 D HN 0.349 nan 8.370 nan 0.000 0.472 219 S N 0.087 115.706 115.700 -0.135 0.000 2.515 219 S HA 0.059 4.531 4.470 0.003 0.000 0.231 219 S C 1.713 176.401 174.600 0.146 0.000 0.987 219 S CA 0.746 58.891 58.200 -0.092 0.000 0.936 219 S CB 0.140 63.046 63.200 -0.491 0.000 0.766 219 S HN 0.185 nan 8.310 nan 0.000 0.528 220 A N 0.976 123.766 122.820 -0.049 0.000 2.430 220 A HA 0.372 4.694 4.320 0.003 0.000 0.243 220 A C 0.746 178.286 177.584 -0.075 0.000 1.254 220 A CA -0.420 51.408 52.037 -0.349 0.000 0.914 220 A CB -0.159 18.287 19.000 -0.923 0.000 0.998 220 A HN 0.443 nan 8.150 nan 0.000 0.515 221 N N 1.268 119.975 118.700 0.013 0.000 2.767 221 N HA 0.148 4.890 4.740 0.003 0.000 0.238 221 N C 0.577 176.083 175.510 -0.006 0.000 1.083 221 N CA -0.252 52.798 53.050 0.001 0.000 0.964 221 N CB 0.691 39.169 38.487 -0.016 0.000 1.252 221 N HN 0.216 nan 8.380 nan 0.000 0.512 222 L N 3.134 124.333 121.223 -0.039 0.000 2.127 222 L HA -0.091 4.251 4.340 0.003 0.000 0.211 222 L C 2.128 178.931 176.870 -0.112 0.000 1.089 222 L CA 1.741 56.445 54.840 -0.227 0.000 0.757 222 L CB -0.208 41.667 42.059 -0.308 0.000 0.899 222 L HN 0.608 nan 8.230 nan 0.000 0.434 223 E N -1.681 118.483 120.200 -0.060 0.000 2.072 223 E HA -0.214 4.139 4.350 0.003 0.000 0.190 223 E C 2.224 178.800 176.600 -0.040 0.000 0.982 223 E CA 1.107 57.481 56.400 -0.043 0.000 0.803 223 E CB -0.085 29.599 29.700 -0.027 0.000 0.755 223 E HN 0.500 nan 8.360 nan 0.000 0.453 224 S N -0.023 115.657 115.700 -0.032 0.000 2.402 224 S HA -0.044 4.428 4.470 0.003 0.000 0.229 224 S C 2.000 176.562 174.600 -0.063 0.000 1.021 224 S CA 0.586 58.767 58.200 -0.031 0.000 0.974 224 S CB -0.154 63.042 63.200 -0.007 0.000 0.800 224 S HN 0.313 nan 8.310 nan 0.000 0.484 225 L N 0.862 122.055 121.223 -0.049 0.000 2.156 225 L HA 0.059 4.401 4.340 0.003 0.000 0.208 225 L C 2.914 179.747 176.870 -0.061 0.000 1.095 225 L CA 0.978 55.795 54.840 -0.039 0.000 0.770 225 L CB -0.627 41.472 42.059 0.067 0.000 0.914 225 L HN 0.392 nan 8.230 nan 0.000 0.439 226 A N 0.674 123.459 122.820 -0.057 0.000 1.872 226 A HA -0.228 4.094 4.320 0.003 0.000 0.214 226 A C 2.396 179.937 177.584 -0.072 0.000 1.187 226 A CA 1.791 53.788 52.037 -0.067 0.000 0.614 226 A CB -0.444 18.522 19.000 -0.056 0.000 0.826 226 A HN 0.348 nan 8.150 nan 0.000 0.442 227 K N -0.009 120.351 120.400 -0.067 0.000 2.074 227 K HA -0.122 4.200 4.320 0.003 0.000 0.209 227 K C 1.386 177.938 176.600 -0.080 0.000 1.048 227 K CA 1.827 58.076 56.287 -0.063 0.000 0.926 227 K CB -0.361 32.106 32.500 -0.054 0.000 0.713 227 K HN 0.468 nan 8.250 nan 0.000 0.444 228 L N 0.062 121.203 121.223 -0.137 0.000 2.591 228 L HA 0.193 4.535 4.340 0.003 0.000 0.228 228 L C 1.030 177.816 176.870 -0.140 0.000 1.133 228 L CA 0.302 55.016 54.840 -0.209 0.000 0.880 228 L CB 0.010 41.735 42.059 -0.557 0.000 1.033 228 L HN 0.584 nan 8.230 nan 0.000 0.450 229 G N 1.442 110.182 108.800 -0.100 0.000 2.198 229 G HA2 -0.297 3.665 3.960 0.003 0.000 0.260 229 G HA3 -0.297 3.665 3.960 0.003 0.000 0.260 229 G C 0.170 175.028 174.900 -0.070 0.000 1.025 229 G CA -0.043 45.014 45.100 -0.072 0.000 0.769 229 G HN 0.353 nan 8.290 nan 0.000 0.507 230 I N -0.467 120.046 120.570 -0.095 0.000 2.352 230 I HA 0.356 4.528 4.170 0.003 0.000 0.290 230 I C 1.467 177.519 176.117 -0.107 0.000 1.036 230 I CA -0.214 61.063 61.300 -0.038 0.000 1.336 230 I CB 1.238 39.221 38.000 -0.029 0.000 1.407 230 I HN 0.117 nan 8.210 nan 0.000 0.497 231 R N 4.119 124.546 120.500 -0.121 0.000 2.531 231 R HA 0.237 4.579 4.340 0.003 0.000 0.316 231 R C -0.816 175.334 176.300 -0.250 0.000 0.955 231 R CA -0.185 55.646 56.100 -0.447 0.000 1.120 231 R CB 0.698 30.721 30.300 -0.461 0.000 1.361 231 R HN 0.474 nan 8.270 nan 0.000 0.534 232 Y N 0.184 120.452 120.300 -0.054 0.000 2.364 232 Y HA 0.496 5.048 4.550 0.004 0.000 0.340 232 Y C -0.242 175.753 175.900 0.159 0.000 0.975 232 Y CA -0.793 57.324 58.100 0.028 0.000 1.089 232 Y CB 1.731 40.038 38.460 -0.254 0.000 1.192 232 Y HN -0.173 nan 8.280 nan 0.000 0.454 233 I N 4.821 125.599 120.570 0.346 0.000 2.478 233 I HA 0.223 4.395 4.170 0.003 0.000 0.287 233 I C -1.422 174.895 176.117 0.333 0.000 1.042 233 I CA -0.820 60.640 61.300 0.268 0.000 1.067 233 I CB 1.874 39.864 38.000 -0.016 0.000 1.233 233 I HN 0.330 nan 8.210 nan 0.000 0.431 234 L N 7.260 128.685 121.223 0.336 0.000 2.272 234 L HA 0.439 4.781 4.340 0.003 0.000 0.284 234 L C -0.205 176.636 176.870 -0.048 0.000 1.045 234 L CA -0.022 54.879 54.840 0.101 0.000 0.842 234 L CB 0.463 42.629 42.059 0.177 0.000 1.224 234 L HN 0.474 nan 8.230 nan 0.000 0.430 235 N N 4.103 122.729 118.700 -0.124 0.000 2.469 235 N HA 0.098 4.840 4.740 0.003 0.000 0.239 235 N C -0.165 175.170 175.510 -0.292 0.000 1.053 235 N CA -0.333 52.501 53.050 -0.361 0.000 0.937 235 N CB 1.078 39.508 38.487 -0.095 0.000 1.163 235 N HN 0.435 nan 8.380 nan 0.000 0.509 236 V N 1.712 121.432 119.914 -0.323 0.000 2.443 236 V HA 0.406 4.529 4.120 0.003 0.000 0.326 236 V C 0.179 176.164 176.094 -0.181 0.000 1.580 236 V CA -0.338 61.832 62.300 -0.216 0.000 1.629 236 V CB -1.265 30.462 31.823 -0.160 0.000 1.471 236 V HN 0.642 nan 8.190 nan 0.000 0.532 237 T N -1.249 113.205 114.554 -0.166 0.000 2.883 237 T HA 0.652 5.004 4.350 0.003 0.000 0.301 237 T C -2.680 171.975 174.700 -0.076 0.000 1.158 237 T CA -1.564 60.477 62.100 -0.099 0.000 1.007 237 T CB 2.402 71.226 68.868 -0.072 0.000 1.186 237 T HN 0.099 nan 8.240 nan 0.000 0.499 238 P HA 0.120 nan 4.420 nan 0.000 0.227 238 P C 0.815 178.112 177.300 -0.005 0.000 1.161 238 P CA 0.539 63.654 63.100 0.026 0.000 0.788 238 P CB 0.111 31.913 31.700 0.169 0.000 0.822 239 N N -2.055 116.635 118.700 -0.016 0.000 2.143 239 N HA 0.051 4.793 4.740 0.003 0.000 0.222 239 N C 0.132 175.602 175.510 -0.068 0.000 1.264 239 N CA 0.035 53.064 53.050 -0.035 0.000 0.897 239 N CB -0.505 37.977 38.487 -0.009 0.000 1.092 239 N HN 0.067 nan 8.380 nan 0.000 0.516 240 L N 1.358 122.541 121.223 -0.066 0.000 2.452 240 L HA 0.354 4.696 4.340 0.003 0.000 0.267 240 L C -2.007 174.743 176.870 -0.201 0.000 1.188 240 L CA -1.500 53.289 54.840 -0.086 0.000 0.821 240 L CB 0.282 42.349 42.059 0.013 0.000 1.102 240 L HN -0.130 nan 8.230 nan 0.000 0.470 241 P HA 0.077 nan 4.420 nan 0.000 0.272 241 P C -1.088 175.763 177.300 -0.748 0.000 1.223 241 P CA -0.274 62.430 63.100 -0.660 0.000 0.784 241 P CB 0.440 31.507 31.700 -1.054 0.000 0.923 242 N N 2.009 120.286 118.700 -0.706 0.000 2.936 242 N HA 0.153 4.895 4.740 0.003 0.000 0.243 242 N C 0.557 175.577 175.510 -0.817 0.000 1.149 242 N CA -0.259 52.311 53.050 -0.800 0.000 0.914 242 N CB -0.235 37.602 38.487 -1.084 0.000 1.179 242 N HN 0.273 nan 8.380 nan 0.000 0.502 243 F N 0.265 119.879 119.950 -0.560 0.000 2.111 243 F HA -0.201 4.328 4.527 0.004 0.000 0.300 243 F C 1.167 176.387 175.800 -0.967 0.000 1.088 243 F CA 1.409 58.901 58.000 -0.846 0.000 1.243 243 F CB -0.358 37.902 39.000 -1.233 0.000 0.996 243 F HN 0.319 nan 8.300 nan 0.000 0.483 244 F N 0.241 120.178 119.950 -0.021 0.000 2.750 244 F HA 0.189 4.718 4.527 0.002 0.000 0.297 244 F C 1.712 177.528 175.800 0.028 0.000 1.138 244 F CA -0.706 57.246 58.000 -0.081 0.000 1.346 244 F CB -1.332 37.375 39.000 -0.489 0.000 0.965 244 F HN 0.093 nan 8.300 nan 0.000 0.514 245 E N 0.691 120.803 120.200 -0.145 0.000 2.118 245 E HA -0.230 4.123 4.350 0.003 0.000 0.195 245 E C 1.308 177.929 176.600 0.035 0.000 0.992 245 E CA 1.325 57.642 56.400 -0.137 0.000 0.804 245 E CB -0.372 29.116 29.700 -0.354 0.000 0.741 245 E HN 0.407 nan 8.360 nan 0.000 0.458 246 K N 0.619 121.036 120.400 0.029 0.000 2.525 246 K HA 0.017 4.339 4.320 0.003 0.000 0.192 246 K C 0.534 177.201 176.600 0.112 0.000 1.029 246 K CA 0.068 56.386 56.287 0.052 0.000 1.029 246 K CB -0.086 32.431 32.500 0.028 0.000 0.814 246 K HN 0.018 nan 8.250 nan 0.000 0.503 247 N N 0.886 119.705 118.700 0.198 0.000 2.469 247 N HA 0.037 4.779 4.740 0.003 0.000 0.239 247 N C 0.717 176.375 175.510 0.246 0.000 1.053 247 N CA -0.127 53.077 53.050 0.256 0.000 0.937 247 N CB 1.182 39.913 38.487 0.408 0.000 1.163 247 N HN 0.134 nan 8.380 nan 0.000 0.509 248 G N 2.300 111.181 108.800 0.135 0.000 2.537 248 G HA2 -0.235 3.727 3.960 0.003 0.000 0.220 248 G HA3 -0.235 3.727 3.960 0.003 0.000 0.220 248 G C 0.883 175.815 174.900 0.054 0.000 1.111 248 G CA 0.454 45.594 45.100 0.067 0.000 0.748 248 G HN 0.601 nan 8.290 nan 0.000 0.564 249 D N -0.627 119.836 120.400 0.105 0.000 2.289 249 D HA 0.054 4.696 4.640 0.003 0.000 0.207 249 D C 0.164 176.426 176.300 -0.063 0.000 0.966 249 D CA 0.283 54.285 54.000 0.003 0.000 0.868 249 D CB 0.181 40.941 40.800 -0.067 0.000 0.943 249 D HN 0.256 nan 8.370 nan 0.000 0.514 250 F N 0.442 120.434 119.950 0.070 0.000 2.397 250 F HA 0.260 4.788 4.527 0.002 0.000 0.331 250 F C 0.903 176.723 175.800 0.034 0.000 1.090 250 F CA -0.436 57.595 58.000 0.053 0.000 1.065 250 F CB 1.199 40.283 39.000 0.139 0.000 1.184 250 F HN -0.187 nan 8.300 nan 0.000 0.499 251 H N 2.548 121.534 119.070 -0.141 0.000 2.589 251 H HA 0.289 4.848 4.556 0.005 0.000 0.335 251 H C -1.352 174.055 175.328 0.133 0.000 1.019 251 H CA -0.713 55.300 56.048 -0.058 0.000 1.213 251 H CB 1.583 31.062 29.762 -0.473 0.000 1.472 251 H HN 0.525 nan 8.280 nan 0.000 0.508 252 Y N 1.665 122.157 120.300 0.319 0.000 2.487 252 Y HA 0.302 4.854 4.550 0.003 0.000 0.337 252 Y C 0.041 175.858 175.900 -0.138 0.000 1.076 252 Y CA -0.716 57.482 58.100 0.164 0.000 1.115 252 Y CB 1.985 40.488 38.460 0.071 0.000 1.235 252 Y HN 0.473 nan 8.280 nan 0.000 0.468 253 K N 2.165 122.396 120.400 -0.281 0.000 2.553 253 K HA 0.346 4.668 4.320 0.003 0.000 0.250 253 K C -1.883 174.549 176.600 -0.279 0.000 0.953 253 K CA -0.637 55.327 56.287 -0.539 0.000 0.800 253 K CB 1.710 33.338 32.500 -1.453 0.000 1.243 253 K HN 0.683 nan 8.250 nan 0.000 0.435 254 Q N 4.882 124.574 119.800 -0.179 0.000 2.340 254 Q HA 0.591 4.934 4.340 0.003 0.000 0.268 254 Q C -1.203 174.688 176.000 -0.181 0.000 1.031 254 Q CA -0.737 54.974 55.803 -0.153 0.000 0.804 254 Q CB 1.295 29.966 28.738 -0.112 0.000 1.286 254 Q HN 0.730 nan 8.270 nan 0.000 0.448 255 I N 5.967 126.399 120.570 -0.231 0.000 2.418 255 I HA 0.341 4.513 4.170 0.003 0.000 0.287 255 I C -2.047 173.831 176.117 -0.399 0.000 1.008 255 I CA -2.369 58.708 61.300 -0.372 0.000 1.104 255 I CB 2.276 40.040 38.000 -0.394 0.000 1.264 255 I HN 0.549 nan 8.210 nan 0.000 0.438 256 P HA 0.131 nan 4.420 nan 0.000 0.235 256 P C -0.158 177.112 177.300 -0.050 0.000 1.720 256 P CA 0.323 63.323 63.100 -0.167 0.000 1.003 256 P CB -0.388 31.268 31.700 -0.074 0.000 1.968 257 I N 0.380 120.855 120.570 -0.157 0.000 2.474 257 I HA 0.238 4.410 4.170 0.003 0.000 0.287 257 I C 0.896 177.002 176.117 -0.019 0.000 1.048 257 I CA 0.209 61.479 61.300 -0.051 0.000 1.383 257 I CB 0.947 38.839 38.000 -0.180 0.000 1.412 257 I HN 0.167 nan 8.210 nan 0.000 0.531 258 S N 3.167 118.802 115.700 -0.108 0.000 2.550 258 S HA 0.177 4.649 4.470 0.003 0.000 0.270 258 S C 0.051 174.461 174.600 -0.317 0.000 1.145 258 S CA -0.653 57.300 58.200 -0.412 0.000 0.852 258 S CB 1.695 64.296 63.200 -0.998 0.000 1.119 258 S HN 0.716 nan 8.310 nan 0.000 0.465 259 D N 0.828 121.054 120.400 -0.290 0.000 2.348 259 D HA -0.004 4.638 4.640 0.003 0.000 0.216 259 D C 1.327 177.436 176.300 -0.319 0.000 0.970 259 D CA 1.180 55.026 54.000 -0.256 0.000 0.889 259 D CB 0.013 40.566 40.800 -0.413 0.000 0.912 259 D HN 0.607 nan 8.370 nan 0.000 0.524 260 H N -1.150 117.668 119.070 -0.419 0.000 2.457 260 H HA -0.008 4.550 4.556 0.003 0.000 0.294 260 H C 0.223 175.517 175.328 -0.056 0.000 1.064 260 H CA 1.136 56.988 56.048 -0.326 0.000 1.330 260 H CB -0.168 29.267 29.762 -0.544 0.000 1.395 260 H HN 0.454 nan 8.280 nan 0.000 0.541 261 W N 0.257 121.674 121.300 0.196 0.000 1.485 261 W HA 0.382 5.044 4.660 0.004 0.000 0.305 261 W C 0.620 177.244 176.519 0.175 0.000 0.879 261 W CA -0.610 56.829 57.345 0.156 0.000 1.822 261 W CB -0.724 28.819 29.460 0.138 0.000 1.990 261 W HN -0.152 nan 8.180 nan 0.000 0.441 262 S N -0.183 115.710 115.700 0.322 0.000 2.507 262 S HA -0.284 4.188 4.470 0.003 0.000 0.235 262 S C 1.403 176.186 174.600 0.304 0.000 0.988 262 S CA 1.406 59.851 58.200 0.408 0.000 0.944 262 S CB -0.265 63.169 63.200 0.391 0.000 0.762 262 S HN 0.658 nan 8.310 nan 0.000 0.526 263 Q N 0.848 120.797 119.800 0.247 0.000 2.435 263 Q HA 0.170 4.512 4.340 0.003 0.000 0.207 263 Q C 1.210 177.267 176.000 0.095 0.000 0.956 263 Q CA 0.601 56.498 55.803 0.157 0.000 0.917 263 Q CB -0.399 28.418 28.738 0.131 0.000 0.997 263 Q HN 0.429 nan 8.270 nan 0.000 0.497 264 N N 0.395 119.179 118.700 0.140 0.000 2.373 264 N HA 0.011 4.753 4.740 0.003 0.000 0.181 264 N C 1.430 176.882 175.510 -0.096 0.000 1.082 264 N CA 0.068 53.121 53.050 0.006 0.000 0.885 264 N CB 0.238 38.774 38.487 0.082 0.000 0.977 264 N HN 0.163 nan 8.380 nan 0.000 0.462 265 L N 1.924 123.145 121.223 -0.004 0.000 1.976 265 L HA -0.308 4.034 4.340 0.003 0.000 0.223 265 L C 2.386 178.764 176.870 -0.820 0.000 1.081 265 L CA 2.190 56.886 54.840 -0.240 0.000 0.784 265 L CB -1.339 40.548 42.059 -0.286 0.000 0.896 265 L HN 0.251 nan 8.230 nan 0.000 0.438 266 S N -0.263 114.978 115.700 -0.764 0.000 2.407 266 S HA -0.340 4.132 4.470 0.003 0.000 0.235 266 S C 2.164 176.434 174.600 -0.550 0.000 1.036 266 S CA 1.453 59.163 58.200 -0.817 0.000 1.013 266 S CB -0.997 62.142 63.200 -0.102 0.000 0.820 266 S HN 0.678 nan 8.310 nan 0.000 0.476 267 R N 0.232 120.453 120.500 -0.465 0.000 2.159 267 R HA -0.077 4.265 4.340 0.003 0.000 0.237 267 R C 1.124 177.134 176.300 -0.483 0.000 1.131 267 R CA 1.559 57.384 56.100 -0.458 0.000 0.982 267 R CB -0.441 29.497 30.300 -0.603 0.000 0.868 267 R HN 0.539 nan 8.270 nan 0.000 0.453 268 F N -0.522 119.257 119.950 -0.286 0.000 2.754 268 F HA 0.164 4.693 4.527 0.003 0.000 0.297 268 F C 1.377 177.144 175.800 -0.055 0.000 1.122 268 F CA -0.212 57.688 58.000 -0.166 0.000 1.400 268 F CB -0.076 38.821 39.000 -0.171 0.000 1.117 268 F HN -0.126 nan 8.300 nan 0.000 0.587 269 F N 0.966 120.913 119.950 -0.004 0.000 2.095 269 F HA -0.093 4.436 4.527 0.003 0.000 0.298 269 F C -0.178 175.612 175.800 -0.017 0.000 1.104 269 F CA 0.707 58.624 58.000 -0.138 0.000 1.232 269 F CB -2.587 36.077 39.000 -0.560 0.000 0.987 269 F HN -0.034 nan 8.300 nan 0.000 0.475 270 P HA -0.205 nan 4.420 nan 0.000 0.215 270 P C 1.431 178.845 177.300 0.191 0.000 1.157 270 P CA 2.277 65.502 63.100 0.210 0.000 0.874 270 P CB -0.246 31.556 31.700 0.170 0.000 0.790 271 E N -0.512 119.796 120.200 0.179 0.000 2.208 271 E HA -0.091 4.262 4.350 0.003 0.000 0.193 271 E C 1.906 178.626 176.600 0.201 0.000 0.988 271 E CA 1.045 57.550 56.400 0.176 0.000 0.828 271 E CB -0.888 28.906 29.700 0.157 0.000 0.763 271 E HN 0.088 nan 8.360 nan 0.000 0.478 272 A N 1.956 124.899 122.820 0.205 0.000 1.873 272 A HA -0.078 4.245 4.320 0.003 0.000 0.215 272 A C 2.276 180.002 177.584 0.237 0.000 1.186 272 A CA 1.206 53.364 52.037 0.201 0.000 0.616 272 A CB -0.642 18.471 19.000 0.188 0.000 0.823 272 A HN 0.257 nan 8.150 nan 0.000 0.442 273 I N -0.504 120.217 120.570 0.252 0.000 2.208 273 I HA -0.275 3.897 4.170 0.003 0.000 0.245 273 I C 2.582 178.870 176.117 0.284 0.000 1.097 273 I CA 1.816 63.321 61.300 0.342 0.000 1.363 273 I CB -0.335 37.847 38.000 0.304 0.000 1.051 273 I HN 0.541 nan 8.210 nan 0.000 0.413 274 E N 0.878 121.216 120.200 0.229 0.000 2.085 274 E HA -0.283 4.069 4.350 0.003 0.000 0.194 274 E C 2.209 178.920 176.600 0.186 0.000 0.994 274 E CA 1.491 58.004 56.400 0.188 0.000 0.801 274 E CB -0.128 29.679 29.700 0.178 0.000 0.743 274 E HN 0.397 nan 8.360 nan 0.000 0.453 275 F N 1.324 121.317 119.950 0.071 0.000 2.102 275 F HA -0.153 4.375 4.527 0.002 0.000 0.298 275 F C 2.013 177.782 175.800 -0.052 0.000 1.105 275 F CA 1.485 59.514 58.000 0.049 0.000 1.239 275 F CB -0.207 38.843 39.000 0.083 0.000 0.991 275 F HN 0.007 nan 8.300 nan 0.000 0.474 276 I N -0.031 120.513 120.570 -0.043 0.000 2.286 276 I HA -0.293 3.879 4.170 0.003 0.000 0.248 276 I C 1.990 177.919 176.117 -0.313 0.000 1.115 276 I CA 1.433 62.542 61.300 -0.319 0.000 1.392 276 I CB -0.605 37.051 38.000 -0.574 0.000 1.065 276 I HN 0.111 nan 8.210 nan 0.000 0.418 277 D N 0.545 120.900 120.400 -0.075 0.000 2.144 277 D HA -0.199 4.443 4.640 0.003 0.000 0.200 277 D C 2.038 178.232 176.300 -0.177 0.000 0.978 277 D CA 1.017 55.008 54.000 -0.016 0.000 0.833 277 D CB -0.066 40.788 40.800 0.091 0.000 0.961 277 D HN 0.405 nan 8.370 nan 0.000 0.470 278 E N 0.508 120.546 120.200 -0.270 0.000 2.051 278 E HA -0.185 4.167 4.350 0.003 0.000 0.192 278 E C 1.987 178.200 176.600 -0.646 0.000 0.991 278 E CA 1.037 57.225 56.400 -0.354 0.000 0.799 278 E CB 0.054 29.572 29.700 -0.302 0.000 0.748 278 E HN 0.137 nan 8.360 nan 0.000 0.449 279 A N 0.918 123.090 122.820 -1.079 0.000 1.851 279 A HA -0.208 4.114 4.320 0.003 0.000 0.216 279 A C 2.130 179.366 177.584 -0.581 0.000 1.195 279 A CA 1.500 52.756 52.037 -1.302 0.000 0.622 279 A CB -0.793 17.503 19.000 -1.172 0.000 0.831 279 A HN 0.285 nan 8.150 nan 0.000 0.444 280 L N -0.078 120.914 121.223 -0.386 0.000 2.083 280 L HA -0.110 4.232 4.340 0.003 0.000 0.209 280 L C 2.788 179.563 176.870 -0.157 0.000 1.083 280 L CA 2.036 56.751 54.840 -0.207 0.000 0.752 280 L CB -0.638 41.350 42.059 -0.118 0.000 0.899 280 L HN 0.316 nan 8.230 nan 0.000 0.433 281 S N -1.116 114.484 115.700 -0.166 0.000 2.383 281 S HA -0.140 4.332 4.470 0.003 0.000 0.227 281 S C 1.728 176.261 174.600 -0.111 0.000 1.026 281 S CA 0.776 58.910 58.200 -0.110 0.000 0.981 281 S CB -0.135 63.011 63.200 -0.091 0.000 0.818 281 S HN 0.458 nan 8.310 nan 0.000 0.472 282 Q N 1.111 120.813 119.800 -0.164 0.000 2.482 282 Q HA 0.121 4.463 4.340 0.003 0.000 0.209 282 Q C 0.222 176.164 176.000 -0.095 0.000 0.961 282 Q CA 0.083 55.815 55.803 -0.119 0.000 0.945 282 Q CB -0.601 28.057 28.738 -0.133 0.000 1.012 282 Q HN 0.542 nan 8.270 nan 0.000 0.515 283 N N -0.439 118.197 118.700 -0.108 0.000 2.758 283 N HA -0.166 4.576 4.740 0.003 0.000 0.248 283 N C -1.714 173.756 175.510 -0.067 0.000 1.076 283 N CA 0.385 53.389 53.050 -0.076 0.000 0.696 283 N CB -1.460 36.998 38.487 -0.048 0.000 0.979 283 N HN 0.218 nan 8.380 nan 0.000 0.550 284 C N -0.632 118.607 119.300 -0.101 0.000 2.614 284 C HA 0.901 5.363 4.460 0.003 0.000 0.320 284 C C 1.259 176.220 174.990 -0.048 0.000 1.200 284 C CA -0.463 58.524 59.018 -0.052 0.000 1.700 284 C CB 1.279 29.029 27.740 0.015 0.000 2.275 284 C HN 0.590 nan 8.230 nan 0.000 0.492 285 G N 0.344 109.167 108.800 0.038 0.000 2.444 285 G HA2 0.517 4.479 3.960 0.003 0.000 0.268 285 G HA3 0.517 4.479 3.960 0.003 0.000 0.268 285 G C -0.872 174.100 174.900 0.120 0.000 1.203 285 G CA -0.031 45.145 45.100 0.127 0.000 0.835 285 G HN 0.882 nan 8.290 nan 0.000 0.543 286 V N 3.160 123.159 119.914 0.141 0.000 2.735 286 V HA 0.735 4.857 4.120 0.003 0.000 0.310 286 V C -1.152 175.073 176.094 0.220 0.000 1.061 286 V CA -1.055 61.327 62.300 0.137 0.000 0.913 286 V CB 1.904 33.703 31.823 -0.041 0.000 1.005 286 V HN 0.744 nan 8.190 nan 0.000 0.428 287 L N 6.974 128.341 121.223 0.241 0.000 2.305 287 L HA 0.724 5.067 4.340 0.003 0.000 0.284 287 L C -0.862 176.171 176.870 0.272 0.000 1.013 287 L CA 0.038 55.031 54.840 0.255 0.000 0.819 287 L CB 1.749 43.943 42.059 0.224 0.000 1.227 287 L HN 0.512 nan 8.230 nan 0.000 0.417 288 V N 6.244 126.284 119.914 0.211 0.000 2.370 288 V HA 0.544 4.666 4.120 0.003 0.000 0.279 288 V C -0.175 176.034 176.094 0.192 0.000 1.029 288 V CA -0.414 61.978 62.300 0.155 0.000 0.870 288 V CB 0.780 32.644 31.823 0.069 0.000 0.984 288 V HN 0.962 nan 8.190 nan 0.000 0.451 289 H N 2.706 121.823 119.070 0.078 0.000 3.008 289 H HA 0.796 5.354 4.556 0.003 0.000 0.354 289 H C -0.672 174.684 175.328 0.046 0.000 1.252 289 H CA -0.259 55.828 56.048 0.066 0.000 1.117 289 H CB 2.032 31.846 29.762 0.088 0.000 1.857 289 H HN 0.561 nan 8.280 nan 0.000 0.547 290 S N 0.709 116.459 115.700 0.083 0.000 3.923 290 S HA 0.306 4.779 4.470 0.003 0.000 0.280 290 S C 0.580 175.273 174.600 0.156 0.000 1.070 290 S CA -0.273 57.936 58.200 0.015 0.000 1.300 290 S CB 0.795 63.996 63.200 0.001 0.000 1.322 290 S HN 0.440 nan 8.310 nan 0.000 0.762 291 L N 1.406 122.680 121.223 0.084 0.000 2.042 291 L HA 0.573 4.915 4.340 0.003 0.000 0.204 291 L C 2.544 179.457 176.870 0.072 0.000 1.130 291 L CA 2.101 56.992 54.840 0.085 0.000 0.779 291 L CB -1.520 40.563 42.059 0.041 0.000 0.918 291 L HN 0.846 nan 8.230 nan 0.000 0.450 292 A N -0.825 122.021 122.820 0.042 0.000 2.014 292 A HA 0.233 4.556 4.320 0.003 0.000 0.218 292 A C 1.648 179.252 177.584 0.033 0.000 1.163 292 A CA 1.050 53.103 52.037 0.028 0.000 0.652 292 A CB -1.241 17.767 19.000 0.013 0.000 0.808 292 A HN 1.245 nan 8.150 nan 0.000 0.449 293 G N -1.323 107.506 108.800 0.049 0.000 2.182 293 G HA2 -0.181 3.781 3.960 0.003 0.000 0.248 293 G HA3 -0.181 3.781 3.960 0.003 0.000 0.248 293 G C 0.698 175.620 174.900 0.036 0.000 1.042 293 G CA 0.886 46.018 45.100 0.054 0.000 0.775 293 G HN 1.669 nan 8.290 nan 0.000 0.501 294 V N -3.811 116.124 119.914 0.036 0.000 3.528 294 V HA 0.723 4.845 4.120 0.003 0.000 0.294 294 V C 1.152 177.282 176.094 0.060 0.000 1.404 294 V CA 1.557 63.877 62.300 0.033 0.000 1.065 294 V CB 0.571 32.405 31.823 0.019 0.000 0.904 294 V HN 0.763 nan 8.190 nan 0.000 0.435 295 S N 0.140 115.894 115.700 0.089 0.000 3.984 295 S HA 0.221 4.693 4.470 0.003 0.000 0.221 295 S C 1.805 176.521 174.600 0.194 0.000 1.149 295 S CA 0.492 58.795 58.200 0.171 0.000 0.950 295 S CB 0.186 63.503 63.200 0.194 0.000 1.216 295 S HN 0.394 nan 8.310 nan 0.000 0.547 296 R N 1.586 122.179 120.500 0.155 0.000 2.073 296 R HA -0.048 4.294 4.340 0.003 0.000 0.234 296 R C 2.587 178.871 176.300 -0.026 0.000 1.134 296 R CA 2.067 58.172 56.100 0.007 0.000 0.952 296 R CB -0.501 29.793 30.300 -0.011 0.000 0.850 296 R HN 0.616 nan 8.270 nan 0.000 0.433 297 S N 0.395 116.098 115.700 0.005 0.000 2.368 297 S HA -0.101 4.371 4.470 0.003 0.000 0.225 297 S C 2.183 176.791 174.600 0.013 0.000 1.030 297 S CA 1.317 59.520 58.200 0.006 0.000 0.999 297 S CB -0.626 62.595 63.200 0.035 0.000 0.844 297 S HN 0.057 nan 8.310 nan 0.000 0.459 298 V N 2.393 122.323 119.914 0.028 0.000 2.295 298 V HA -0.181 3.941 4.120 0.003 0.000 0.246 298 V C 2.888 178.997 176.094 0.025 0.000 1.049 298 V CA 2.315 64.629 62.300 0.023 0.000 1.024 298 V CB -1.610 30.237 31.823 0.040 0.000 0.648 298 V HN 0.580 nan 8.190 nan 0.000 0.447 299 T N 0.097 114.673 114.554 0.038 0.000 2.684 299 T HA -0.181 4.172 4.350 0.003 0.000 0.267 299 T C 1.941 176.605 174.700 -0.059 0.000 1.036 299 T CA 1.774 63.885 62.100 0.019 0.000 1.148 299 T CB -0.283 68.562 68.868 -0.037 0.000 0.863 299 T HN 0.286 nan 8.240 nan 0.000 0.436 300 V N 1.502 121.404 119.914 -0.020 0.000 2.407 300 V HA -0.171 3.951 4.120 0.003 0.000 0.248 300 V C 2.757 178.804 176.094 -0.078 0.000 1.055 300 V CA 1.954 64.234 62.300 -0.033 0.000 1.049 300 V CB -1.110 30.741 31.823 0.046 0.000 0.662 300 V HN 0.539 nan 8.190 nan 0.000 0.455 301 T N -0.150 114.385 114.554 -0.031 0.000 2.821 301 T HA -0.136 4.216 4.350 0.003 0.000 0.267 301 T C 1.960 176.668 174.700 0.014 0.000 1.046 301 T CA 1.479 63.579 62.100 -0.000 0.000 1.139 301 T CB -0.160 68.704 68.868 -0.007 0.000 0.871 301 T HN 0.284 nan 8.240 nan 0.000 0.454 302 V N 1.702 121.600 119.914 -0.027 0.000 2.343 302 V HA -0.156 3.966 4.120 0.003 0.000 0.247 302 V C 2.878 178.934 176.094 -0.063 0.000 1.051 302 V CA 1.620 63.913 62.300 -0.012 0.000 1.036 302 V CB -1.168 30.677 31.823 0.038 0.000 0.654 302 V HN 0.523 nan 8.190 nan 0.000 0.451 303 A N -0.824 121.844 122.820 -0.253 0.000 1.902 303 A HA -0.289 4.033 4.320 0.003 0.000 0.217 303 A C 2.161 179.676 177.584 -0.114 0.000 1.181 303 A CA 2.183 53.954 52.037 -0.443 0.000 0.623 303 A CB -0.810 17.298 19.000 -1.487 0.000 0.818 303 A HN 0.638 nan 8.150 nan 0.000 0.443 304 Y N 0.607 120.800 120.300 -0.179 0.000 2.128 304 Y HA -0.200 4.352 4.550 0.003 0.000 0.284 304 Y C 2.000 177.874 175.900 -0.044 0.000 1.154 304 Y CA 1.965 60.022 58.100 -0.072 0.000 1.149 304 Y CB -0.343 38.080 38.460 -0.063 0.000 0.976 304 Y HN 0.229 nan 8.280 nan 0.000 0.505 305 L N -0.641 120.593 121.223 0.019 0.000 2.012 305 L HA -0.317 4.025 4.340 0.003 0.000 0.210 305 L C 2.581 179.381 176.870 -0.117 0.000 1.073 305 L CA 1.905 56.710 54.840 -0.059 0.000 0.748 305 L CB -0.655 41.415 42.059 0.017 0.000 0.891 305 L HN 0.322 nan 8.230 nan 0.000 0.431 306 M N -0.806 118.768 119.600 -0.042 0.000 2.082 306 M HA -0.313 4.169 4.480 0.003 0.000 0.258 306 M C 2.433 178.664 176.300 -0.114 0.000 1.069 306 M CA 2.003 57.288 55.300 -0.025 0.000 1.102 306 M CB -0.428 32.222 32.600 0.084 0.000 1.336 306 M HN 0.289 nan 8.290 nan 0.000 0.404 307 Q N 0.305 120.038 119.800 -0.111 0.000 2.020 307 Q HA -0.169 4.173 4.340 0.003 0.000 0.198 307 Q C 1.938 177.676 176.000 -0.437 0.000 0.974 307 Q CA 1.191 56.867 55.803 -0.211 0.000 0.829 307 Q CB 0.170 28.871 28.738 -0.061 0.000 0.894 307 Q HN 0.248 nan 8.270 nan 0.000 0.433 308 K N 0.332 120.421 120.400 -0.517 0.000 2.097 308 K HA -0.065 4.257 4.320 0.003 0.000 0.205 308 K C 1.830 178.130 176.600 -0.499 0.000 1.050 308 K CA 0.969 56.932 56.287 -0.540 0.000 0.938 308 K CB -0.071 32.038 32.500 -0.652 0.000 0.718 308 K HN 0.335 nan 8.250 nan 0.000 0.442 309 L N 0.523 121.518 121.223 -0.381 0.000 2.667 309 L HA 0.148 4.490 4.340 0.003 0.000 0.232 309 L C -0.470 176.318 176.870 -0.136 0.000 1.138 309 L CA -0.216 54.492 54.840 -0.219 0.000 0.921 309 L CB -0.476 41.520 42.059 -0.105 0.000 1.180 309 L HN 0.281 nan 8.230 nan 0.000 0.487 310 H N 0.224 119.248 119.070 -0.077 0.000 2.677 310 H HA -0.115 4.443 4.556 0.004 0.000 0.321 310 H C -0.313 174.987 175.328 -0.047 0.000 1.171 310 H CA 0.534 56.543 56.048 -0.065 0.000 1.139 310 H CB -1.705 28.023 29.762 -0.057 0.000 1.515 310 H HN 0.304 nan 8.280 nan 0.000 0.423 311 L N 0.582 121.809 121.223 0.006 0.000 2.342 311 L HA 0.357 4.699 4.340 0.003 0.000 0.271 311 L C 1.044 177.925 176.870 0.018 0.000 1.008 311 L CA -0.767 54.083 54.840 0.017 0.000 0.818 311 L CB 1.938 44.001 42.059 0.007 0.000 1.296 311 L HN 0.308 nan 8.230 nan 0.000 0.427 312 S N 1.081 116.798 115.700 0.028 0.000 2.600 312 S HA 0.100 4.572 4.470 0.003 0.000 0.265 312 S C 0.885 175.517 174.600 0.053 0.000 1.325 312 S CA -0.597 57.623 58.200 0.033 0.000 1.002 312 S CB 0.981 64.200 63.200 0.032 0.000 0.921 312 S HN 0.592 nan 8.310 nan 0.000 0.554 313 L N 1.502 122.763 121.223 0.064 0.000 2.013 313 L HA -0.152 4.190 4.340 0.003 0.000 0.212 313 L C 1.967 178.900 176.870 0.106 0.000 1.073 313 L CA 2.050 56.942 54.840 0.087 0.000 0.753 313 L CB -1.541 40.567 42.059 0.082 0.000 0.890 313 L HN 0.746 nan 8.230 nan 0.000 0.432 314 N N 0.128 118.874 118.700 0.076 0.000 2.084 314 N HA -0.180 4.562 4.740 0.003 0.000 0.190 314 N C 1.562 177.148 175.510 0.127 0.000 1.030 314 N CA 1.710 54.813 53.050 0.089 0.000 0.849 314 N CB -0.607 37.908 38.487 0.046 0.000 1.012 314 N HN 0.461 nan 8.380 nan 0.000 0.423 315 D N 0.854 121.305 120.400 0.085 0.000 2.117 315 D HA -0.040 4.602 4.640 0.003 0.000 0.197 315 D C 1.830 178.175 176.300 0.075 0.000 0.987 315 D CA 1.065 55.107 54.000 0.071 0.000 0.829 315 D CB -0.307 40.521 40.800 0.046 0.000 0.961 315 D HN 0.234 nan 8.370 nan 0.000 0.460 316 A N 0.077 122.945 122.820 0.079 0.000 1.902 316 A HA -0.213 4.109 4.320 0.003 0.000 0.217 316 A C 2.193 179.826 177.584 0.082 0.000 1.181 316 A CA 1.168 53.243 52.037 0.063 0.000 0.623 316 A CB -1.061 17.974 19.000 0.058 0.000 0.818 316 A HN 0.324 nan 8.150 nan 0.000 0.443 317 Y N 1.120 121.427 120.300 0.012 0.000 2.181 317 Y HA -0.229 4.323 4.550 0.003 0.000 0.288 317 Y C 1.808 177.716 175.900 0.013 0.000 1.146 317 Y CA 2.014 60.122 58.100 0.013 0.000 1.164 317 Y CB -0.116 38.354 38.460 0.016 0.000 0.982 317 Y HN 0.351 nan 8.280 nan 0.000 0.515 318 D N 0.305 120.802 120.400 0.161 0.000 2.182 318 D HA -0.223 4.419 4.640 0.003 0.000 0.201 318 D C 2.272 178.561 176.300 -0.019 0.000 0.986 318 D CA 1.290 55.339 54.000 0.082 0.000 0.847 318 D CB -0.500 40.355 40.800 0.093 0.000 0.942 318 D HN 0.458 nan 8.370 nan 0.000 0.467 319 L N 0.277 121.486 121.223 -0.024 0.000 2.046 319 L HA -0.157 4.185 4.340 0.003 0.000 0.208 319 L C 2.146 178.968 176.870 -0.081 0.000 1.077 319 L CA 0.916 55.733 54.840 -0.038 0.000 0.747 319 L CB 0.019 42.065 42.059 -0.022 0.000 0.896 319 L HN -0.088 nan 8.230 nan 0.000 0.432 320 V N -0.075 119.751 119.914 -0.145 0.000 2.379 320 V HA -0.275 3.847 4.120 0.003 0.000 0.245 320 V C 2.497 178.454 176.094 -0.228 0.000 1.044 320 V CA 1.913 64.100 62.300 -0.189 0.000 1.036 320 V CB -0.588 31.086 31.823 -0.248 0.000 0.664 320 V HN 0.458 nan 8.190 nan 0.000 0.453 321 K N 0.361 120.558 120.400 -0.338 0.000 2.063 321 K HA -0.242 4.080 4.320 0.003 0.000 0.208 321 K C 2.367 178.910 176.600 -0.094 0.000 1.048 321 K CA 1.754 57.894 56.287 -0.243 0.000 0.928 321 K CB -0.163 32.234 32.500 -0.172 0.000 0.713 321 K HN 0.264 nan 8.250 nan 0.000 0.442 322 R N 0.026 120.487 120.500 -0.066 0.000 2.189 322 R HA -0.052 4.290 4.340 0.003 0.000 0.223 322 R C 1.554 177.845 176.300 -0.017 0.000 1.092 322 R CA 1.157 57.242 56.100 -0.025 0.000 0.989 322 R CB 0.233 30.524 30.300 -0.015 0.000 0.876 322 R HN 0.055 nan 8.270 nan 0.000 0.457 323 K N -0.208 120.174 120.400 -0.031 0.000 2.308 323 K HA 0.062 4.384 4.320 0.003 0.000 0.197 323 K C 0.264 176.867 176.600 0.005 0.000 1.049 323 K CA 0.435 56.720 56.287 -0.004 0.000 0.991 323 K CB 0.546 33.039 32.500 -0.011 0.000 0.836 323 K HN -0.045 nan 8.250 nan 0.000 0.500 324 K N 1.212 121.593 120.400 -0.031 0.000 2.507 324 K HA 0.141 4.463 4.320 0.003 0.000 0.252 324 K C 0.387 176.966 176.600 -0.035 0.000 0.943 324 K CA -0.073 56.197 56.287 -0.029 0.000 0.808 324 K CB 1.352 33.825 32.500 -0.045 0.000 1.142 324 K HN -0.078 nan 8.250 nan 0.000 0.426 325 S N 1.992 117.684 115.700 -0.012 0.000 2.558 325 S HA -0.041 4.431 4.470 0.003 0.000 0.217 325 S C 0.340 174.941 174.600 0.001 0.000 0.975 325 S CA -0.159 58.040 58.200 -0.002 0.000 0.912 325 S CB -0.344 62.862 63.200 0.010 0.000 0.776 325 S HN 0.701 nan 8.310 nan 0.000 0.526 326 N N 1.822 120.518 118.700 -0.008 0.000 2.936 326 N HA 0.384 5.126 4.740 0.003 0.000 0.243 326 N C -1.107 174.405 175.510 0.004 0.000 1.149 326 N CA -0.483 52.566 53.050 -0.001 0.000 0.914 326 N CB 0.173 38.653 38.487 -0.010 0.000 1.179 326 N HN 0.359 nan 8.380 nan 0.000 0.502 327 I N 0.105 120.688 120.570 0.022 0.000 2.436 327 I HA 0.229 4.402 4.170 0.003 0.000 0.289 327 I C -0.083 176.067 176.117 0.055 0.000 1.010 327 I CA -0.861 60.466 61.300 0.045 0.000 1.098 327 I CB 2.004 40.045 38.000 0.068 0.000 1.266 327 I HN 0.265 nan 8.210 nan 0.000 0.434 328 S N 7.421 123.143 115.700 0.037 0.000 2.442 328 S HA 0.522 4.994 4.470 0.003 0.000 0.297 328 S C -2.194 172.386 174.600 -0.034 0.000 1.131 328 S CA -1.327 56.874 58.200 0.000 0.000 1.092 328 S CB 0.849 64.040 63.200 -0.014 0.000 0.998 328 S HN 0.392 nan 8.310 nan 0.000 0.478 329 P HA 0.256 nan 4.420 nan 0.000 0.271 329 P C -1.165 175.926 177.300 -0.348 0.000 1.218 329 P CA -0.424 62.512 63.100 -0.273 0.000 0.780 329 P CB 0.410 31.872 31.700 -0.397 0.000 0.901 330 N N 2.027 120.464 118.700 -0.438 0.000 2.621 330 N HA 0.120 4.862 4.740 0.003 0.000 0.271 330 N C 0.171 175.469 175.510 -0.353 0.000 1.181 330 N CA -0.388 52.413 53.050 -0.416 0.000 0.805 330 N CB 0.354 38.501 38.487 -0.566 0.000 1.351 330 N HN 0.046 nan 8.380 nan 0.000 0.539 331 F N 1.486 121.395 119.950 -0.069 0.000 2.216 331 F HA -0.042 4.487 4.527 0.004 0.000 0.300 331 F C 2.050 177.865 175.800 0.025 0.000 1.085 331 F CA 0.701 58.693 58.000 -0.013 0.000 1.326 331 F CB -0.010 38.977 39.000 -0.022 0.000 1.027 331 F HN 0.413 nan 8.300 nan 0.000 0.497 332 N N -0.098 118.677 118.700 0.124 0.000 2.142 332 N HA -0.157 4.585 4.740 0.003 0.000 0.186 332 N C 1.872 177.556 175.510 0.290 0.000 1.023 332 N CA 1.176 54.316 53.050 0.149 0.000 0.852 332 N CB -0.623 37.904 38.487 0.066 0.000 0.998 332 N HN 0.116 nan 8.380 nan 0.000 0.424 333 F N 1.478 121.468 119.950 0.067 0.000 2.134 333 F HA 0.041 4.570 4.527 0.004 0.000 0.299 333 F C 2.405 178.267 175.800 0.104 0.000 1.097 333 F CA 0.450 58.500 58.000 0.085 0.000 1.264 333 F CB -1.006 38.027 39.000 0.055 0.000 1.001 333 F HN 0.004 nan 8.300 nan 0.000 0.479 334 M N -0.284 119.463 119.600 0.247 0.000 2.108 334 M HA -0.167 4.315 4.480 0.003 0.000 0.261 334 M C 2.484 178.897 176.300 0.188 0.000 1.066 334 M CA 1.870 57.266 55.300 0.160 0.000 1.107 334 M CB -1.097 31.547 32.600 0.073 0.000 1.356 334 M HN 0.213 nan 8.290 nan 0.000 0.406 335 G N -0.671 108.252 108.800 0.204 0.000 2.422 335 G HA2 -0.200 3.762 3.960 0.003 0.000 0.218 335 G HA3 -0.200 3.762 3.960 0.003 0.000 0.218 335 G C 1.434 176.451 174.900 0.196 0.000 1.146 335 G CA 0.400 45.609 45.100 0.181 0.000 0.769 335 G HN 0.372 nan 8.290 nan 0.000 0.547 336 Q N 0.023 119.962 119.800 0.232 0.000 2.124 336 Q HA 0.060 4.402 4.340 0.003 0.000 0.202 336 Q C 2.764 178.969 176.000 0.341 0.000 0.977 336 Q CA 0.685 56.635 55.803 0.244 0.000 0.850 336 Q CB -0.332 28.533 28.738 0.211 0.000 0.901 336 Q HN 0.497 nan 8.270 nan 0.000 0.429 337 L N 0.106 121.525 121.223 0.327 0.000 2.093 337 L HA -0.154 4.188 4.340 0.003 0.000 0.208 337 L C 2.382 179.418 176.870 0.277 0.000 1.085 337 L CA 0.673 55.699 54.840 0.310 0.000 0.755 337 L CB -0.405 41.773 42.059 0.198 0.000 0.904 337 L HN 0.177 nan 8.230 nan 0.000 0.435 338 L N -0.537 120.810 121.223 0.208 0.000 2.093 338 L HA -0.202 4.140 4.340 0.003 0.000 0.208 338 L C 2.127 179.095 176.870 0.162 0.000 1.085 338 L CA 0.901 55.834 54.840 0.156 0.000 0.755 338 L CB -0.532 41.600 42.059 0.122 0.000 0.904 338 L HN 0.271 nan 8.230 nan 0.000 0.435 339 D N -0.365 120.154 120.400 0.198 0.000 2.144 339 D HA -0.203 4.440 4.640 0.003 0.000 0.200 339 D C 1.878 178.319 176.300 0.234 0.000 0.978 339 D CA 1.118 55.227 54.000 0.182 0.000 0.833 339 D CB -0.143 40.764 40.800 0.178 0.000 0.961 339 D HN 0.186 nan 8.370 nan 0.000 0.470 340 F N 1.730 121.771 119.950 0.151 0.000 2.163 340 F HA -0.063 4.466 4.527 0.003 0.000 0.297 340 F C 2.229 178.077 175.800 0.080 0.000 1.094 340 F CA 1.152 59.243 58.000 0.152 0.000 1.290 340 F CB -0.086 39.047 39.000 0.221 0.000 1.017 340 F HN -0.116 nan 8.300 nan 0.000 0.483 341 E N 0.101 120.355 120.200 0.090 0.000 2.118 341 E HA -0.310 4.042 4.350 0.003 0.000 0.195 341 E C 2.460 179.015 176.600 -0.075 0.000 0.992 341 E CA 1.338 57.717 56.400 -0.035 0.000 0.804 341 E CB -0.183 29.545 29.700 0.045 0.000 0.741 341 E HN 0.396 nan 8.360 nan 0.000 0.458 342 R N 0.372 120.863 120.500 -0.014 0.000 2.066 342 R HA -0.122 4.220 4.340 0.003 0.000 0.232 342 R C 2.572 178.841 176.300 -0.051 0.000 1.131 342 R CA 1.855 57.946 56.100 -0.015 0.000 0.955 342 R CB -0.290 30.026 30.300 0.026 0.000 0.851 342 R HN 0.189 nan 8.270 nan 0.000 0.432 343 S N 0.274 115.933 115.700 -0.068 0.000 2.399 343 S HA -0.120 4.352 4.470 0.003 0.000 0.231 343 S C 1.980 176.482 174.600 -0.163 0.000 1.022 343 S CA 1.125 59.274 58.200 -0.084 0.000 0.983 343 S CB -0.398 62.778 63.200 -0.040 0.000 0.803 343 S HN 0.383 nan 8.310 nan 0.000 0.480 344 L N -0.013 121.039 121.223 -0.285 0.000 2.217 344 L HA 0.206 4.548 4.340 0.003 0.000 0.211 344 L C 1.226 178.021 176.870 -0.125 0.000 1.107 344 L CA 0.345 55.029 54.840 -0.259 0.000 0.783 344 L CB -0.322 41.520 42.059 -0.361 0.000 0.919 344 L HN 0.250 nan 8.230 nan 0.000 0.442 345 R N 0.000 120.441 120.500 -0.098 0.000 2.786 345 R HA 0.000 4.342 4.340 0.003 0.000 0.208 345 R CA 0.000 56.068 56.100 -0.054 0.000 0.921 345 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 345 R HN 0.000 nan 8.270 nan 0.000 0.535