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 2gwf_1_C DATA FIRST_RESID 180 DATA SEQUENCE SGAITAKELY TMMTDKNISL IIMDARRMQD YQDSCILHSL SVPEEAISPG DATA SEQUENCE VTASWIEAHL PDDSKDTWKK RGNVEYVVLL DWFSSAKDLQ IGTTLRSLKD DATA SEQUENCE ALFKWESKTV LRNEPLVLEG GYENWLLCYP QYTT 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 180 S HA 0.000 nan 4.470 nan 0.000 0.327 180 S C 0.000 174.589 174.600 -0.019 0.000 1.055 180 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 180 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 181 G N 2.259 111.037 108.800 -0.038 0.000 2.273 181 G HA2 0.129 4.087 3.960 -0.002 0.000 0.280 181 G HA3 0.129 4.087 3.960 -0.002 0.000 0.280 181 G C -0.085 174.788 174.900 -0.045 0.000 1.047 181 G CA 0.716 45.780 45.100 -0.061 0.000 0.869 181 G HN 1.399 nan 8.290 nan 0.000 0.502 182 A N -0.849 121.948 122.820 -0.039 0.000 2.498 182 A HA 0.914 5.233 4.320 -0.002 0.000 0.298 182 A C -0.602 176.958 177.584 -0.041 0.000 1.075 182 A CA -0.335 51.687 52.037 -0.026 0.000 0.714 182 A CB 2.007 21.003 19.000 -0.007 0.000 1.299 182 A HN 1.444 nan 8.150 nan 0.000 0.407 183 I N 1.277 121.832 120.570 -0.026 0.000 2.607 183 I HA 0.509 4.677 4.170 -0.002 0.000 0.290 183 I C 0.293 176.426 176.117 0.028 0.000 1.129 183 I CA -0.250 61.034 61.300 -0.028 0.000 1.042 183 I CB 2.386 40.346 38.000 -0.067 0.000 1.242 183 I HN 0.911 nan 8.210 nan 0.000 0.421 184 T N 3.473 118.054 114.554 0.045 0.000 2.849 184 T HA 0.457 4.806 4.350 -0.002 0.000 0.284 184 T C 1.247 176.048 174.700 0.168 0.000 1.004 184 T CA 0.059 62.216 62.100 0.095 0.000 1.021 184 T CB 1.676 70.592 68.868 0.079 0.000 1.013 184 T HN 0.711 nan 8.240 nan 0.000 0.527 185 A N 1.109 124.080 122.820 0.251 0.000 1.917 185 A HA -0.123 4.196 4.320 -0.002 0.000 0.219 185 A C 2.351 180.140 177.584 0.342 0.000 1.182 185 A CA 2.071 54.371 52.037 0.438 0.000 0.633 185 A CB -0.979 18.298 19.000 0.461 0.000 0.819 185 A HN 0.983 nan 8.150 nan 0.000 0.448 186 K N -0.349 120.201 120.400 0.250 0.000 2.026 186 K HA -0.198 4.120 4.320 -0.002 0.000 0.208 186 K C 1.960 178.635 176.600 0.126 0.000 1.048 186 K CA 1.745 58.139 56.287 0.179 0.000 0.929 186 K CB -0.201 32.382 32.500 0.139 0.000 0.713 186 K HN 0.641 nan 8.250 nan 0.000 0.439 187 E N 0.419 120.677 120.200 0.097 0.000 2.077 187 E HA -0.209 4.139 4.350 -0.002 0.000 0.193 187 E C 1.964 178.591 176.600 0.044 0.000 0.989 187 E CA 1.076 57.502 56.400 0.044 0.000 0.800 187 E CB -0.061 29.640 29.700 0.002 0.000 0.746 187 E HN 0.183 nan 8.360 nan 0.000 0.452 188 L N 0.096 121.383 121.223 0.106 0.000 2.072 188 L HA -0.152 4.186 4.340 -0.002 0.000 0.205 188 L C 2.160 179.144 176.870 0.189 0.000 1.079 188 L CA 1.577 56.489 54.840 0.121 0.000 0.752 188 L CB -0.594 41.548 42.059 0.139 0.000 0.906 188 L HN 0.120 nan 8.230 nan 0.000 0.436 189 Y N 0.292 120.618 120.300 0.044 0.000 2.128 189 Y HA -0.284 4.265 4.550 -0.002 0.000 0.284 189 Y C 2.394 178.237 175.900 -0.096 0.000 1.154 189 Y CA 2.497 60.477 58.100 -0.200 0.000 1.149 189 Y CB -0.740 37.130 38.460 -0.984 0.000 0.976 189 Y HN 0.254 nan 8.280 nan 0.000 0.505 190 T N 0.737 115.270 114.554 -0.036 0.000 2.746 190 T HA -0.246 4.103 4.350 -0.002 0.000 0.267 190 T C 2.015 176.671 174.700 -0.074 0.000 1.039 190 T CA 1.821 63.882 62.100 -0.066 0.000 1.142 190 T CB -0.358 68.517 68.868 0.012 0.000 0.866 190 T HN 0.369 nan 8.240 nan 0.000 0.444 191 M N 0.172 119.749 119.600 -0.038 0.000 2.117 191 M HA -0.037 4.442 4.480 -0.002 0.000 0.262 191 M C 2.392 178.680 176.300 -0.020 0.000 1.065 191 M CA 1.640 56.924 55.300 -0.027 0.000 1.114 191 M CB -0.362 32.219 32.600 -0.032 0.000 1.361 191 M HN 0.295 nan 8.290 nan 0.000 0.408 192 M N -1.587 118.009 119.600 -0.006 0.000 2.132 192 M HA -0.176 4.302 4.480 -0.002 0.000 0.263 192 M C 2.249 178.545 176.300 -0.007 0.000 1.065 192 M CA 1.743 57.064 55.300 0.034 0.000 1.122 192 M CB -0.581 32.130 32.600 0.186 0.000 1.365 192 M HN 0.272 nan 8.290 nan 0.000 0.411 193 T N -0.227 114.270 114.554 -0.096 0.000 2.896 193 T HA -0.070 4.279 4.350 -0.002 0.000 0.263 193 T C 0.001 174.661 174.700 -0.067 0.000 1.050 193 T CA 0.860 62.895 62.100 -0.107 0.000 1.140 193 T CB -0.193 68.502 68.868 -0.288 0.000 0.877 193 T HN 0.167 nan 8.240 nan 0.000 0.457 194 D N 2.278 122.639 120.400 -0.064 0.000 2.453 194 D HA 0.208 4.846 4.640 -0.002 0.000 0.223 194 D C 0.084 176.369 176.300 -0.024 0.000 1.183 194 D CA 0.036 54.015 54.000 -0.034 0.000 0.933 194 D CB 0.826 41.611 40.800 -0.026 0.000 1.038 194 D HN 0.312 nan 8.370 nan 0.000 0.513 195 K N 1.407 121.792 120.400 -0.025 0.000 3.233 195 K HA 0.090 4.409 4.320 -0.002 0.000 0.283 195 K C 0.377 176.966 176.600 -0.017 0.000 1.209 195 K CA 0.081 56.353 56.287 -0.026 0.000 1.197 195 K CB -0.087 32.391 32.500 -0.037 0.000 1.431 195 K HN 0.265 nan 8.250 nan 0.000 0.326 196 N N -0.158 118.538 118.700 -0.007 0.000 2.348 196 N HA 0.159 4.897 4.740 -0.002 0.000 0.183 196 N C -0.360 175.156 175.510 0.011 0.000 1.094 196 N CA 0.062 53.112 53.050 0.000 0.000 0.885 196 N CB 0.706 39.195 38.487 0.004 0.000 1.065 196 N HN 0.102 nan 8.380 nan 0.000 0.472 197 I N 1.043 121.626 120.570 0.023 0.000 2.378 197 I HA 0.218 4.387 4.170 -0.002 0.000 0.291 197 I C -0.127 176.015 176.117 0.041 0.000 0.992 197 I CA -0.875 60.457 61.300 0.054 0.000 1.154 197 I CB 1.710 39.778 38.000 0.114 0.000 1.315 197 I HN 0.005 nan 8.210 nan 0.000 0.448 198 S N 7.202 122.916 115.700 0.023 0.000 2.564 198 S HA 0.660 5.129 4.470 -0.002 0.000 0.278 198 S C -0.621 173.997 174.600 0.029 0.000 1.333 198 S CA -0.590 57.612 58.200 0.003 0.000 1.048 198 S CB 1.387 64.572 63.200 -0.025 0.000 0.900 198 S HN 0.550 nan 8.310 nan 0.000 0.505 199 L N 1.906 123.139 121.223 0.017 0.000 2.545 199 L HA 0.730 5.069 4.340 -0.002 0.000 0.258 199 L C -1.864 175.010 176.870 0.007 0.000 0.942 199 L CA -0.670 54.191 54.840 0.035 0.000 0.855 199 L CB 1.487 43.575 42.059 0.047 0.000 1.374 199 L HN 0.818 nan 8.230 nan 0.000 0.411 200 I N 4.785 125.357 120.570 0.003 0.000 2.436 200 I HA 0.474 4.643 4.170 -0.002 0.000 0.289 200 I C -0.788 175.326 176.117 -0.006 0.000 1.010 200 I CA -0.497 60.801 61.300 -0.003 0.000 1.098 200 I CB 1.965 39.954 38.000 -0.018 0.000 1.266 200 I HN 0.517 nan 8.210 nan 0.000 0.434 201 I N 6.593 127.159 120.570 -0.007 0.000 2.312 201 I HA 0.376 4.544 4.170 -0.002 0.000 0.290 201 I C -0.298 175.815 176.117 -0.007 0.000 1.008 201 I CA -0.240 61.041 61.300 -0.031 0.000 1.226 201 I CB 1.070 39.027 38.000 -0.072 0.000 1.371 201 I HN 0.400 nan 8.210 nan 0.000 0.468 202 M N 5.547 125.142 119.600 -0.007 0.000 2.101 202 M HA 0.274 4.752 4.480 -0.002 0.000 0.340 202 M C -0.816 175.475 176.300 -0.015 0.000 1.057 202 M CA -0.485 54.825 55.300 0.017 0.000 0.984 202 M CB 1.358 33.996 32.600 0.064 0.000 1.560 202 M HN 0.390 nan 8.290 nan 0.000 0.435 203 D N 2.859 123.240 120.400 -0.032 0.000 2.373 203 D HA 0.413 5.051 4.640 -0.002 0.000 0.227 203 D C 0.023 176.273 176.300 -0.083 0.000 1.091 203 D CA -0.104 53.856 54.000 -0.066 0.000 0.840 203 D CB 1.577 42.383 40.800 0.011 0.000 1.060 203 D HN 0.727 nan 8.370 nan 0.000 0.502 204 A N 4.810 127.587 122.820 -0.071 0.000 2.415 204 A HA 0.147 4.466 4.320 -0.002 0.000 0.248 204 A C 1.070 178.624 177.584 -0.051 0.000 1.299 204 A CA -0.204 51.806 52.037 -0.044 0.000 0.899 204 A CB 0.012 19.012 19.000 0.000 0.000 0.997 204 A HN 0.466 nan 8.150 nan 0.000 0.506 205 R N 0.181 120.614 120.500 -0.112 0.000 2.726 205 R HA 0.306 4.645 4.340 -0.002 0.000 0.272 205 R C 0.068 176.352 176.300 -0.026 0.000 1.097 205 R CA -0.535 55.504 56.100 -0.102 0.000 1.198 205 R CB 0.430 30.524 30.300 -0.343 0.000 1.114 205 R HN 0.387 nan 8.270 nan 0.000 0.550 206 R N 0.921 121.453 120.500 0.053 0.000 2.758 206 R HA -0.140 4.198 4.340 -0.002 0.000 0.263 206 R C 1.529 177.852 176.300 0.038 0.000 1.010 206 R CA 0.182 56.318 56.100 0.060 0.000 1.114 206 R CB 0.215 30.580 30.300 0.110 0.000 0.985 206 R HN 0.582 nan 8.270 nan 0.000 0.439 207 M N 1.292 120.904 119.600 0.020 0.000 2.151 207 M HA -0.340 4.139 4.480 -0.002 0.000 0.256 207 M C 2.227 178.563 176.300 0.060 0.000 1.072 207 M CA 2.114 57.420 55.300 0.011 0.000 1.090 207 M CB -0.278 32.323 32.600 0.002 0.000 1.294 207 M HN 0.525 nan 8.290 nan 0.000 0.415 208 Q N 0.250 120.090 119.800 0.067 0.000 2.167 208 Q HA -0.153 4.185 4.340 -0.002 0.000 0.202 208 Q C 1.330 177.386 176.000 0.094 0.000 0.970 208 Q CA 1.626 57.476 55.803 0.078 0.000 0.855 208 Q CB -0.246 28.534 28.738 0.070 0.000 0.911 208 Q HN 0.469 nan 8.270 nan 0.000 0.438 209 D N -1.155 119.313 120.400 0.113 0.000 2.117 209 D HA -0.181 4.457 4.640 -0.002 0.000 0.197 209 D C 1.492 177.774 176.300 -0.030 0.000 0.987 209 D CA 1.129 55.200 54.000 0.118 0.000 0.829 209 D CB -0.420 40.508 40.800 0.214 0.000 0.961 209 D HN 0.393 nan 8.370 nan 0.000 0.460 210 Y N 1.432 121.628 120.300 -0.173 0.000 2.181 210 Y HA -0.224 4.324 4.550 -0.002 0.000 0.288 210 Y C 2.182 177.997 175.900 -0.141 0.000 1.146 210 Y CA 1.438 59.399 58.100 -0.231 0.000 1.164 210 Y CB 0.081 38.423 38.460 -0.197 0.000 0.982 210 Y HN -0.128 nan 8.280 nan 0.000 0.515 211 Q N 0.302 120.168 119.800 0.110 0.000 2.119 211 Q HA -0.174 4.165 4.340 -0.002 0.000 0.201 211 Q C 1.699 177.681 176.000 -0.029 0.000 0.972 211 Q CA 1.594 57.429 55.803 0.055 0.000 0.847 211 Q CB -0.386 28.408 28.738 0.092 0.000 0.903 211 Q HN 0.606 nan 8.270 nan 0.000 0.433 212 D N 0.231 120.625 120.400 -0.011 0.000 2.117 212 D HA -0.024 4.615 4.640 -0.002 0.000 0.198 212 D C 0.499 176.788 176.300 -0.019 0.000 0.982 212 D CA 0.803 54.810 54.000 0.013 0.000 0.828 212 D CB 0.236 41.081 40.800 0.075 0.000 0.967 212 D HN 0.018 nan 8.370 nan 0.000 0.464 213 S N -1.465 114.173 115.700 -0.102 0.000 2.560 213 S HA 0.465 4.934 4.470 -0.002 0.000 0.283 213 S C -1.403 172.974 174.600 -0.372 0.000 1.141 213 S CA -0.848 57.291 58.200 -0.102 0.000 0.902 213 S CB 0.547 63.822 63.200 0.126 0.000 1.104 213 S HN 0.359 nan 8.310 nan 0.000 0.454 214 C N 3.024 122.111 119.300 -0.354 0.000 3.288 214 C HA 0.697 5.155 4.460 -0.002 0.000 0.318 214 C C -0.444 174.468 174.990 -0.131 0.000 1.356 214 C CA -1.220 57.460 59.018 -0.563 0.000 1.359 214 C CB -0.316 26.764 27.740 -1.100 0.000 1.688 214 C HN 0.953 nan 8.230 nan 0.000 0.467 215 I N 2.268 122.806 120.570 -0.053 0.000 2.710 215 I HA 0.067 4.236 4.170 -0.002 0.000 0.286 215 I C 0.528 176.601 176.117 -0.074 0.000 1.181 215 I CA 0.252 61.551 61.300 -0.002 0.000 1.430 215 I CB 0.361 38.199 38.000 -0.270 0.000 1.367 215 I HN 0.559 nan 8.210 nan 0.000 0.577 216 L N 7.569 128.770 121.223 -0.037 0.000 2.578 216 L HA -0.069 4.270 4.340 -0.002 0.000 0.279 216 L C 0.973 177.748 176.870 -0.158 0.000 1.227 216 L CA 0.315 55.021 54.840 -0.222 0.000 0.900 216 L CB -0.361 41.533 42.059 -0.276 0.000 1.144 216 L HN 0.740 nan 8.230 nan 0.000 0.496 217 H N -0.218 118.832 119.070 -0.032 0.000 2.958 217 H HA -0.147 4.408 4.556 -0.002 0.000 0.274 217 H C 0.607 175.940 175.328 0.008 0.000 1.184 217 H CA 0.692 56.732 56.048 -0.012 0.000 1.143 217 H CB -1.666 28.076 29.762 -0.032 0.000 1.297 217 H HN 0.715 nan 8.280 nan 0.000 0.356 218 S N 0.108 115.860 115.700 0.087 0.000 2.632 218 S HA 0.513 4.982 4.470 -0.002 0.000 0.271 218 S C 0.347 175.059 174.600 0.187 0.000 1.260 218 S CA -1.079 57.182 58.200 0.102 0.000 1.010 218 S CB 2.787 66.018 63.200 0.052 0.000 0.965 218 S HN 0.261 nan 8.310 nan 0.000 0.534 219 L N 2.083 123.366 121.223 0.101 0.000 2.275 219 L HA 0.531 4.870 4.340 -0.002 0.000 0.288 219 L C 0.213 176.988 176.870 -0.157 0.000 1.046 219 L CA 0.010 54.856 54.840 0.011 0.000 0.805 219 L CB 1.486 43.570 42.059 0.042 0.000 1.193 219 L HN 0.855 nan 8.230 nan 0.000 0.426 220 S N 4.160 119.515 115.700 -0.574 0.000 2.455 220 S HA 0.390 4.858 4.470 -0.002 0.000 0.278 220 S C -0.395 173.993 174.600 -0.354 0.000 1.216 220 S CA -0.561 57.146 58.200 -0.822 0.000 1.055 220 S CB -0.040 62.289 63.200 -1.452 0.000 0.939 220 S HN 0.484 nan 8.310 nan 0.000 0.494 221 V N 9.211 129.000 119.914 -0.208 0.000 2.235 221 V HA 0.326 4.444 4.120 -0.002 0.000 0.266 221 V C -2.265 173.755 176.094 -0.122 0.000 1.055 221 V CA -1.881 60.343 62.300 -0.127 0.000 0.844 221 V CB 0.512 32.346 31.823 0.019 0.000 1.097 221 V HN 0.675 nan 8.190 nan 0.000 0.453 222 P HA 0.045 nan 4.420 nan 0.000 0.267 222 P C 1.093 178.357 177.300 -0.059 0.000 1.200 222 P CA 0.154 63.191 63.100 -0.105 0.000 0.772 222 P CB 1.016 32.655 31.700 -0.101 0.000 0.855 223 E N 1.530 121.716 120.200 -0.023 0.000 2.097 223 E HA -0.294 4.055 4.350 -0.002 0.000 0.196 223 E C 1.025 177.629 176.600 0.006 0.000 1.000 223 E CA 1.567 57.973 56.400 0.010 0.000 0.804 223 E CB -0.033 29.691 29.700 0.040 0.000 0.740 223 E HN 0.434 nan 8.360 nan 0.000 0.454 224 E N -0.236 119.961 120.200 -0.005 0.000 2.265 224 E HA -0.123 4.226 4.350 -0.002 0.000 0.196 224 E C 1.432 177.994 176.600 -0.063 0.000 0.996 224 E CA 1.054 57.451 56.400 -0.005 0.000 0.832 224 E CB -0.014 29.688 29.700 0.004 0.000 0.756 224 E HN 0.352 nan 8.360 nan 0.000 0.491 225 A N 0.407 123.153 122.820 -0.124 0.000 2.275 225 A HA 0.269 4.587 4.320 -0.002 0.000 0.212 225 A C 0.762 178.245 177.584 -0.168 0.000 1.201 225 A CA -0.129 51.714 52.037 -0.323 0.000 0.843 225 A CB -0.413 18.447 19.000 -0.234 0.000 0.873 225 A HN 0.321 nan 8.150 nan 0.000 0.492 226 I N -2.666 117.917 120.570 0.021 0.000 2.865 226 I HA 0.783 4.952 4.170 -0.002 0.000 0.302 226 I C -0.650 175.511 176.117 0.073 0.000 1.140 226 I CA -0.430 60.945 61.300 0.126 0.000 1.021 226 I CB 2.596 40.644 38.000 0.080 0.000 1.233 226 I HN 0.020 nan 8.210 nan 0.000 0.427 227 S N 3.155 118.828 115.700 -0.046 0.000 2.596 227 S HA 0.740 5.209 4.470 -0.002 0.000 0.270 227 S C -3.136 171.390 174.600 -0.122 0.000 1.155 227 S CA -1.410 56.735 58.200 -0.092 0.000 0.827 227 S CB 1.366 64.487 63.200 -0.131 0.000 1.130 227 S HN 0.572 nan 8.310 nan 0.000 0.467 228 P HA 0.328 nan 4.420 nan 0.000 0.265 228 P C 1.029 178.277 177.300 -0.087 0.000 1.193 228 P CA 1.630 64.724 63.100 -0.010 0.000 0.765 228 P CB 0.093 31.795 31.700 0.003 0.000 0.823 229 G N 1.119 109.931 108.800 0.021 0.000 2.162 229 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.260 229 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.260 229 G C 0.169 174.827 174.900 -0.402 0.000 0.976 229 G CA 0.149 45.074 45.100 -0.291 0.000 0.655 229 G HN 0.695 nan 8.290 nan 0.000 0.533 230 V N -0.816 118.958 119.914 -0.233 0.000 2.904 230 V HA 0.898 5.016 4.120 -0.002 0.000 0.305 230 V C 0.844 176.970 176.094 0.055 0.000 1.067 230 V CA 0.191 62.285 62.300 -0.342 0.000 1.044 230 V CB 1.298 32.656 31.823 -0.776 0.000 1.050 230 V HN 1.093 nan 8.190 nan 0.000 0.475 231 T N 0.538 115.153 114.554 0.102 0.000 2.847 231 T HA 0.637 4.985 4.350 -0.002 0.000 0.279 231 T C 1.305 176.224 174.700 0.365 0.000 0.984 231 T CA -0.025 62.235 62.100 0.265 0.000 0.988 231 T CB 1.310 70.305 68.868 0.212 0.000 1.040 231 T HN 1.446 nan 8.240 nan 0.000 0.528 232 A N 1.260 124.317 122.820 0.395 0.000 1.908 232 A HA -0.079 4.239 4.320 -0.002 0.000 0.218 232 A C 2.640 180.525 177.584 0.500 0.000 1.181 232 A CA 2.338 54.710 52.037 0.558 0.000 0.627 232 A CB -1.544 17.749 19.000 0.489 0.000 0.818 232 A HN 1.175 nan 8.150 nan 0.000 0.445 233 S N -2.246 113.672 115.700 0.363 0.000 2.383 233 S HA -0.215 4.253 4.470 -0.002 0.000 0.227 233 S C 1.759 176.484 174.600 0.209 0.000 1.026 233 S CA 1.237 59.592 58.200 0.258 0.000 0.981 233 S CB -0.818 62.502 63.200 0.200 0.000 0.818 233 S HN 0.721 nan 8.310 nan 0.000 0.472 234 W N 2.292 123.643 121.300 0.085 0.000 2.333 234 W HA -0.061 4.597 4.660 -0.002 0.000 0.316 234 W C 1.907 178.495 176.519 0.116 0.000 1.215 234 W CA 1.749 59.150 57.345 0.093 0.000 1.278 234 W CB -0.370 29.144 29.460 0.089 0.000 1.154 234 W HN 0.246 nan 8.180 nan 0.000 0.486 235 I N 0.123 120.916 120.570 0.371 0.000 2.142 235 I HA -0.341 3.828 4.170 -0.002 0.000 0.240 235 I C 2.472 178.394 176.117 -0.325 0.000 1.078 235 I CA 2.063 63.371 61.300 0.014 0.000 1.343 235 I CB -1.016 36.924 38.000 -0.100 0.000 1.046 235 I HN 0.107 nan 8.210 nan 0.000 0.405 236 E N 1.526 121.429 120.200 -0.496 0.000 2.086 236 E HA -0.308 4.040 4.350 -0.002 0.000 0.200 236 E C 2.215 178.630 176.600 -0.308 0.000 1.012 236 E CA 1.697 57.726 56.400 -0.618 0.000 0.812 236 E CB -0.116 29.381 29.700 -0.338 0.000 0.743 236 E HN 0.493 nan 8.360 nan 0.000 0.453 237 A N 0.048 122.747 122.820 -0.203 0.000 2.084 237 A HA -0.210 4.109 4.320 -0.002 0.000 0.221 237 A C 1.524 178.896 177.584 -0.352 0.000 1.161 237 A CA 1.874 53.758 52.037 -0.254 0.000 0.653 237 A CB -0.813 18.008 19.000 -0.299 0.000 0.802 237 A HN 0.407 nan 8.150 nan 0.000 0.457 238 H N -1.122 117.723 119.070 -0.375 0.000 2.548 238 H HA 0.325 4.879 4.556 -0.002 0.000 0.268 238 H C 0.317 175.489 175.328 -0.261 0.000 0.975 238 H CA 0.226 56.073 56.048 -0.335 0.000 1.195 238 H CB -0.066 29.477 29.762 -0.364 0.000 1.397 238 H HN 0.360 nan 8.280 nan 0.000 0.572 239 L N 2.550 123.670 121.223 -0.173 0.000 2.375 239 L HA 0.273 4.612 4.340 -0.002 0.000 0.271 239 L C -1.823 174.968 176.870 -0.132 0.000 1.107 239 L CA -2.272 52.463 54.840 -0.174 0.000 0.806 239 L CB 0.712 42.626 42.059 -0.242 0.000 1.146 239 L HN 0.026 nan 8.230 nan 0.000 0.447 240 P HA 0.051 nan 4.420 nan 0.000 0.272 240 P C -0.309 176.955 177.300 -0.060 0.000 1.230 240 P CA -0.346 62.708 63.100 -0.077 0.000 0.788 240 P CB 0.885 32.546 31.700 -0.065 0.000 0.949 241 D N 0.652 121.026 120.400 -0.043 0.000 2.126 241 D HA -0.193 4.446 4.640 -0.002 0.000 0.190 241 D C 1.287 177.581 176.300 -0.009 0.000 1.001 241 D CA 1.747 55.731 54.000 -0.025 0.000 0.841 241 D CB -0.553 40.235 40.800 -0.019 0.000 0.949 241 D HN 0.420 nan 8.370 nan 0.000 0.446 242 D N -0.643 119.753 120.400 -0.008 0.000 2.178 242 D HA -0.039 4.599 4.640 -0.002 0.000 0.202 242 D C 2.084 178.392 176.300 0.013 0.000 0.974 242 D CA 0.681 54.685 54.000 0.007 0.000 0.841 242 D CB -0.188 40.617 40.800 0.008 0.000 0.953 242 D HN 0.040 nan 8.370 nan 0.000 0.478 243 S N 0.029 115.723 115.700 -0.009 0.000 2.383 243 S HA -0.071 4.397 4.470 -0.002 0.000 0.227 243 S C 1.753 176.382 174.600 0.048 0.000 1.026 243 S CA 0.668 58.865 58.200 -0.005 0.000 0.981 243 S CB 0.040 63.196 63.200 -0.073 0.000 0.818 243 S HN 0.248 nan 8.310 nan 0.000 0.472 244 K N 0.886 121.297 120.400 0.018 0.000 2.097 244 K HA -0.162 4.156 4.320 -0.002 0.000 0.206 244 K C 1.876 178.552 176.600 0.126 0.000 1.049 244 K CA 1.540 57.864 56.287 0.061 0.000 0.933 244 K CB -0.239 32.264 32.500 0.005 0.000 0.717 244 K HN 0.327 nan 8.250 nan 0.000 0.442 245 D N -0.105 120.342 120.400 0.078 0.000 2.097 245 D HA -0.135 4.504 4.640 -0.002 0.000 0.195 245 D C 1.543 177.895 176.300 0.086 0.000 0.989 245 D CA 1.730 55.771 54.000 0.070 0.000 0.827 245 D CB 0.153 40.978 40.800 0.041 0.000 0.966 245 D HN 0.044 nan 8.370 nan 0.000 0.456 246 T N -0.453 114.159 114.554 0.096 0.000 2.777 246 T HA -0.156 4.193 4.350 -0.002 0.000 0.266 246 T C 1.578 176.355 174.700 0.129 0.000 1.040 246 T CA 0.880 63.035 62.100 0.091 0.000 1.141 246 T CB -0.578 68.340 68.868 0.084 0.000 0.868 246 T HN 0.389 nan 8.240 nan 0.000 0.444 247 W N 2.460 123.754 121.300 -0.010 0.000 2.342 247 W HA -0.115 4.543 4.660 -0.003 0.000 0.297 247 W C 1.647 178.169 176.519 0.006 0.000 1.213 247 W CA 1.167 58.511 57.345 -0.001 0.000 1.251 247 W CB -0.206 29.255 29.460 0.001 0.000 1.136 247 W HN 0.254 nan 8.180 nan 0.000 0.526 248 K N 0.203 120.705 120.400 0.171 0.000 2.283 248 K HA -0.133 4.186 4.320 -0.002 0.000 0.202 248 K C 1.756 178.345 176.600 -0.018 0.000 1.048 248 K CA 1.065 57.394 56.287 0.070 0.000 0.948 248 K CB -0.106 32.453 32.500 0.099 0.000 0.742 248 K HN 0.023 nan 8.250 nan 0.000 0.458 249 K N 0.520 120.905 120.400 -0.025 0.000 2.404 249 K HA 0.020 4.338 4.320 -0.002 0.000 0.194 249 K C 1.501 178.049 176.600 -0.086 0.000 1.023 249 K CA -0.050 56.212 56.287 -0.043 0.000 1.094 249 K CB 0.373 32.862 32.500 -0.019 0.000 0.841 249 K HN 0.162 nan 8.250 nan 0.000 0.523 250 R N -0.015 120.392 120.500 -0.155 0.000 2.159 250 R HA -0.085 4.254 4.340 -0.002 0.000 0.237 250 R C 1.716 177.922 176.300 -0.157 0.000 1.131 250 R CA 1.698 57.677 56.100 -0.202 0.000 0.982 250 R CB -0.571 29.497 30.300 -0.387 0.000 0.868 250 R HN 0.081 nan 8.270 nan 0.000 0.453 251 G N 0.379 109.100 108.800 -0.131 0.000 2.813 251 G HA2 -0.103 3.855 3.960 -0.002 0.000 0.209 251 G HA3 -0.103 3.855 3.960 -0.002 0.000 0.209 251 G C 0.760 175.612 174.900 -0.079 0.000 1.150 251 G CA -0.124 44.918 45.100 -0.096 0.000 0.785 251 G HN 0.289 nan 8.290 nan 0.000 0.535 252 N N 0.155 118.810 118.700 -0.075 0.000 2.395 252 N HA 0.017 4.756 4.740 -0.002 0.000 0.175 252 N C 1.242 176.708 175.510 -0.073 0.000 1.029 252 N CA 0.493 53.505 53.050 -0.063 0.000 0.897 252 N CB 0.310 38.767 38.487 -0.049 0.000 0.991 252 N HN 0.326 nan 8.380 nan 0.000 0.441 253 V N -0.828 119.036 119.914 -0.083 0.000 2.904 253 V HA 0.273 4.392 4.120 -0.002 0.000 0.305 253 V C 1.445 177.456 176.094 -0.137 0.000 1.067 253 V CA -0.654 61.595 62.300 -0.086 0.000 1.044 253 V CB 1.796 33.581 31.823 -0.062 0.000 1.050 253 V HN 0.004 nan 8.190 nan 0.000 0.475 254 E N 1.459 121.561 120.200 -0.165 0.000 2.028 254 E HA -0.021 4.327 4.350 -0.002 0.000 0.191 254 E C -0.448 175.798 176.600 -0.590 0.000 0.988 254 E CA 1.217 57.394 56.400 -0.371 0.000 0.799 254 E CB 0.099 29.610 29.700 -0.314 0.000 0.755 254 E HN 0.791 nan 8.360 nan 0.000 0.447 255 Y N -1.060 119.203 120.300 -0.061 0.000 2.462 255 Y HA 0.420 4.969 4.550 -0.002 0.000 0.346 255 Y C -0.781 175.069 175.900 -0.083 0.000 0.976 255 Y CA -1.054 57.001 58.100 -0.075 0.000 1.044 255 Y CB 2.093 40.514 38.460 -0.064 0.000 1.230 255 Y HN -0.305 nan 8.280 nan 0.000 0.455 256 V N 4.166 124.116 119.914 0.061 0.000 2.384 256 V HA 0.476 4.595 4.120 -0.002 0.000 0.287 256 V C -0.638 175.453 176.094 -0.006 0.000 1.020 256 V CA -0.844 61.451 62.300 -0.009 0.000 0.850 256 V CB 1.452 33.230 31.823 -0.074 0.000 0.987 256 V HN 0.541 nan 8.190 nan 0.000 0.436 257 V N 6.773 126.678 119.914 -0.015 0.000 2.435 257 V HA 0.522 4.641 4.120 -0.002 0.000 0.290 257 V C -0.158 175.914 176.094 -0.035 0.000 1.030 257 V CA -0.485 61.795 62.300 -0.034 0.000 0.881 257 V CB 1.693 33.485 31.823 -0.052 0.000 0.983 257 V HN 0.642 nan 8.190 nan 0.000 0.445 258 L N 6.390 127.595 121.223 -0.031 0.000 2.334 258 L HA 0.826 5.165 4.340 -0.002 0.000 0.276 258 L C -0.529 176.328 176.870 -0.022 0.000 1.014 258 L CA -0.672 54.156 54.840 -0.019 0.000 0.815 258 L CB 1.612 43.668 42.059 -0.005 0.000 1.268 258 L HN 0.613 nan 8.230 nan 0.000 0.428 259 L N -0.572 120.633 121.223 -0.029 0.000 2.469 259 L HA 0.834 5.173 4.340 -0.002 0.000 0.256 259 L C -1.547 175.297 176.870 -0.043 0.000 1.006 259 L CA -0.720 54.103 54.840 -0.028 0.000 0.832 259 L CB 2.274 44.304 42.059 -0.049 0.000 1.421 259 L HN 0.610 nan 8.230 nan 0.000 0.410 260 D N -0.321 120.063 120.400 -0.026 0.000 2.898 260 D HA 0.272 4.911 4.640 -0.002 0.000 0.266 260 D C 0.385 176.620 176.300 -0.109 0.000 1.173 260 D CA -0.413 53.550 54.000 -0.063 0.000 1.078 260 D CB 0.171 40.992 40.800 0.036 0.000 1.326 260 D HN 0.732 nan 8.370 nan 0.000 0.622 261 W N -1.199 119.979 121.300 -0.204 0.000 2.355 261 W HA 0.000 4.659 4.660 -0.002 0.000 0.309 261 W C 1.368 177.528 176.519 -0.599 0.000 1.206 261 W CA 0.790 57.797 57.345 -0.563 0.000 1.284 261 W CB -0.088 28.707 29.460 -1.109 0.000 1.145 261 W HN 0.237 nan 8.180 nan 0.000 0.502 262 F N -2.731 117.429 119.950 0.350 0.000 2.856 262 F HA 0.235 4.761 4.527 -0.002 0.000 0.338 262 F C 0.997 176.892 175.800 0.157 0.000 1.005 262 F CA -0.476 57.666 58.000 0.236 0.000 1.155 262 F CB -0.776 38.337 39.000 0.187 0.000 1.010 262 F HN -0.499 nan 8.300 nan 0.000 0.587 263 S N 0.585 116.456 115.700 0.284 0.000 2.585 263 S HA 0.475 4.944 4.470 -0.002 0.000 0.273 263 S C 0.397 175.083 174.600 0.143 0.000 1.339 263 S CA -0.341 57.975 58.200 0.193 0.000 1.028 263 S CB 1.276 64.565 63.200 0.149 0.000 0.906 263 S HN 0.082 nan 8.310 nan 0.000 0.528 264 S N 0.557 116.324 115.700 0.112 0.000 2.786 264 S HA 0.618 5.087 4.470 -0.002 0.000 0.307 264 S C 1.497 176.133 174.600 0.060 0.000 1.121 264 S CA -0.312 57.938 58.200 0.083 0.000 0.975 264 S CB 1.021 64.267 63.200 0.077 0.000 1.220 264 S HN 0.781 nan 8.310 nan 0.000 0.550 265 A N 1.152 123.998 122.820 0.043 0.000 1.940 265 A HA -0.166 4.152 4.320 -0.002 0.000 0.219 265 A C 1.793 179.395 177.584 0.029 0.000 1.176 265 A CA 1.971 54.025 52.037 0.027 0.000 0.631 265 A CB -0.820 18.188 19.000 0.014 0.000 0.814 265 A HN 0.816 nan 8.150 nan 0.000 0.446 266 K N -0.832 119.588 120.400 0.034 0.000 2.504 266 K HA -0.021 4.298 4.320 -0.002 0.000 0.195 266 K C -0.047 176.577 176.600 0.039 0.000 1.036 266 K CA 1.244 57.551 56.287 0.033 0.000 0.984 266 K CB -0.023 32.496 32.500 0.031 0.000 0.788 266 K HN 0.280 nan 8.250 nan 0.000 0.488 267 D N 0.896 121.326 120.400 0.049 0.000 2.342 267 D HA 0.045 4.684 4.640 -0.002 0.000 0.221 267 D C -0.373 175.959 176.300 0.055 0.000 1.101 267 D CA 0.086 54.121 54.000 0.058 0.000 0.837 267 D CB 0.387 41.234 40.800 0.079 0.000 0.938 267 D HN 0.132 nan 8.370 nan 0.000 0.508 268 L N 1.862 123.111 121.223 0.043 0.000 2.648 268 L HA 0.138 4.476 4.340 -0.002 0.000 0.238 268 L C 0.296 177.186 176.870 0.034 0.000 1.316 268 L CA 0.076 54.938 54.840 0.037 0.000 1.241 268 L CB 0.005 42.079 42.059 0.025 0.000 1.499 268 L HN -0.268 nan 8.230 nan 0.000 0.411 269 Q N 0.560 120.384 119.800 0.040 0.000 2.368 269 Q HA 0.306 4.644 4.340 -0.002 0.000 0.237 269 Q C 0.103 176.130 176.000 0.044 0.000 0.987 269 Q CA -0.376 55.450 55.803 0.039 0.000 0.896 269 Q CB 0.860 29.622 28.738 0.039 0.000 1.241 269 Q HN 0.158 nan 8.270 nan 0.000 0.485 270 I N 1.628 122.226 120.570 0.046 0.000 2.906 270 I HA -0.062 4.107 4.170 -0.002 0.000 0.302 270 I C 1.503 177.653 176.117 0.055 0.000 1.220 270 I CA 1.694 63.029 61.300 0.059 0.000 1.441 270 I CB -1.038 36.998 38.000 0.061 0.000 1.336 270 I HN 0.936 nan 8.210 nan 0.000 0.565 271 G N 4.261 113.098 108.800 0.062 0.000 2.217 271 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.246 271 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.246 271 G C 0.602 175.533 174.900 0.052 0.000 0.990 271 G CA 0.302 45.433 45.100 0.051 0.000 0.627 271 G HN 0.678 nan 8.290 nan 0.000 0.522 272 T N 1.012 115.600 114.554 0.056 0.000 2.913 272 T HA 0.475 4.823 4.350 -0.002 0.000 0.297 272 T C 1.974 176.711 174.700 0.062 0.000 1.029 272 T CA 0.831 62.968 62.100 0.061 0.000 1.104 272 T CB 0.895 69.801 68.868 0.062 0.000 0.964 272 T HN 0.207 nan 8.240 nan 0.000 0.532 273 T N 4.154 118.747 114.554 0.066 0.000 2.665 273 T HA -0.109 4.239 4.350 -0.002 0.000 0.268 273 T C 2.038 176.775 174.700 0.061 0.000 1.035 273 T CA 1.386 63.524 62.100 0.063 0.000 1.151 273 T CB -0.249 68.658 68.868 0.065 0.000 0.862 273 T HN 0.437 nan 8.240 nan 0.000 0.438 274 L N 0.226 121.484 121.223 0.059 0.000 2.109 274 L HA -0.017 4.321 4.340 -0.002 0.000 0.207 274 L C 2.831 179.725 176.870 0.040 0.000 1.086 274 L CA 0.915 55.785 54.840 0.049 0.000 0.760 274 L CB -0.359 41.727 42.059 0.046 0.000 0.910 274 L HN 0.103 nan 8.230 nan 0.000 0.437 275 R N 0.447 120.970 120.500 0.038 0.000 2.073 275 R HA -0.129 4.210 4.340 -0.002 0.000 0.234 275 R C 2.323 178.633 176.300 0.018 0.000 1.134 275 R CA 2.151 58.264 56.100 0.021 0.000 0.952 275 R CB -0.704 29.614 30.300 0.030 0.000 0.850 275 R HN 0.186 nan 8.270 nan 0.000 0.433 276 S N 0.646 116.382 115.700 0.059 0.000 2.382 276 S HA -0.111 4.358 4.470 -0.002 0.000 0.228 276 S C 1.659 176.326 174.600 0.112 0.000 1.027 276 S CA 1.123 59.385 58.200 0.103 0.000 0.991 276 S CB -0.445 62.816 63.200 0.102 0.000 0.823 276 S HN 0.299 nan 8.310 nan 0.000 0.469 277 L N 2.123 123.407 121.223 0.102 0.000 2.017 277 L HA 0.015 4.354 4.340 -0.002 0.000 0.208 277 L C 2.168 179.105 176.870 0.112 0.000 1.073 277 L CA 1.861 56.787 54.840 0.142 0.000 0.745 277 L CB -0.614 41.523 42.059 0.130 0.000 0.894 277 L HN 0.130 nan 8.230 nan 0.000 0.432 278 K N -0.844 119.583 120.400 0.045 0.000 2.057 278 K HA -0.184 4.134 4.320 -0.002 0.000 0.207 278 K C 1.707 178.290 176.600 -0.028 0.000 1.049 278 K CA 1.716 58.008 56.287 0.009 0.000 0.931 278 K CB -0.128 32.362 32.500 -0.016 0.000 0.714 278 K HN 0.384 nan 8.250 nan 0.000 0.440 279 D N 0.334 120.642 120.400 -0.154 0.000 2.178 279 D HA -0.114 4.524 4.640 -0.002 0.000 0.202 279 D C 1.729 177.832 176.300 -0.330 0.000 0.974 279 D CA 1.133 54.838 54.000 -0.492 0.000 0.841 279 D CB -0.126 40.067 40.800 -1.012 0.000 0.953 279 D HN 0.326 nan 8.370 nan 0.000 0.478 280 A N 0.665 123.508 122.820 0.038 0.000 1.902 280 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 280 A C 2.352 180.052 177.584 0.193 0.000 1.181 280 A CA 0.945 53.139 52.037 0.260 0.000 0.623 280 A CB -0.716 18.490 19.000 0.343 0.000 0.818 280 A HN 0.207 nan 8.150 nan 0.000 0.443 281 L N -3.380 117.921 121.223 0.129 0.000 2.156 281 L HA 0.027 4.365 4.340 -0.002 0.000 0.208 281 L C 2.050 178.991 176.870 0.119 0.000 1.095 281 L CA 1.143 56.024 54.840 0.068 0.000 0.770 281 L CB -0.081 41.984 42.059 0.009 0.000 0.914 281 L HN 0.490 nan 8.230 nan 0.000 0.439 282 F N -1.350 118.536 119.950 -0.108 0.000 2.871 282 F HA 0.179 4.704 4.527 -0.002 0.000 0.344 282 F C 1.760 177.464 175.800 -0.159 0.000 1.078 282 F CA -0.092 57.835 58.000 -0.120 0.000 1.149 282 F CB 0.340 39.272 39.000 -0.114 0.000 1.087 282 F HN -0.256 nan 8.300 nan 0.000 0.557 283 K N -0.942 119.279 120.400 -0.298 0.000 2.353 283 K HA 0.103 4.422 4.320 -0.002 0.000 0.206 283 K C 0.270 176.714 176.600 -0.261 0.000 1.191 283 K CA 0.072 56.081 56.287 -0.464 0.000 0.897 283 K CB 0.376 32.409 32.500 -0.779 0.000 1.283 283 K HN -0.031 nan 8.250 nan 0.000 0.477 284 W N 3.705 124.991 121.300 -0.023 0.000 2.260 284 W HA 0.160 4.818 4.660 -0.002 0.000 0.366 284 W C -0.032 176.484 176.519 -0.006 0.000 1.315 284 W CA -0.839 56.498 57.345 -0.014 0.000 1.458 284 W CB -0.020 29.443 29.460 0.004 0.000 1.255 284 W HN 0.153 nan 8.180 nan 0.000 0.671 285 E N 1.058 121.417 120.200 0.264 0.000 2.652 285 E HA 0.018 4.367 4.350 -0.002 0.000 0.255 285 E C -0.524 176.162 176.600 0.144 0.000 0.952 285 E CA 0.699 57.185 56.400 0.143 0.000 0.947 285 E CB 0.763 30.521 29.700 0.097 0.000 0.912 285 E HN 0.234 nan 8.360 nan 0.000 0.489 286 S N 2.222 117.982 115.700 0.100 0.000 2.533 286 S HA 0.187 4.656 4.470 -0.002 0.000 0.271 286 S C 0.386 175.021 174.600 0.059 0.000 1.143 286 S CA -0.762 57.495 58.200 0.096 0.000 0.891 286 S CB 1.766 65.022 63.200 0.092 0.000 1.105 286 S HN 0.595 nan 8.310 nan 0.000 0.468 287 K N 1.506 121.943 120.400 0.063 0.000 2.057 287 K HA 0.009 4.328 4.320 -0.002 0.000 0.206 287 K C 0.108 176.719 176.600 0.018 0.000 1.050 287 K CA 1.195 57.506 56.287 0.040 0.000 0.935 287 K CB -0.231 32.298 32.500 0.049 0.000 0.715 287 K HN 0.693 nan 8.250 nan 0.000 0.439 288 T N 2.089 116.649 114.554 0.010 0.000 2.767 288 T HA 0.269 4.617 4.350 -0.002 0.000 0.288 288 T C -0.455 174.226 174.700 -0.030 0.000 0.963 288 T CA -0.724 61.361 62.100 -0.024 0.000 1.019 288 T CB 1.573 70.404 68.868 -0.062 0.000 0.923 288 T HN 0.077 nan 8.240 nan 0.000 0.468 289 V N 2.652 122.549 119.914 -0.029 0.000 2.483 289 V HA 0.636 4.754 4.120 -0.002 0.000 0.295 289 V C -0.144 175.941 176.094 -0.014 0.000 1.035 289 V CA -1.163 61.127 62.300 -0.018 0.000 0.896 289 V CB 0.767 32.578 31.823 -0.020 0.000 0.986 289 V HN 0.765 nan 8.190 nan 0.000 0.447 290 L N 4.144 125.385 121.223 0.030 0.000 2.436 290 L HA 0.484 4.822 4.340 -0.002 0.000 0.265 290 L C 1.745 178.627 176.870 0.021 0.000 1.168 290 L CA -0.389 54.460 54.840 0.014 0.000 0.815 290 L CB 0.646 42.730 42.059 0.041 0.000 1.109 290 L HN 0.733 nan 8.230 nan 0.000 0.462 291 R N 0.863 121.331 120.500 -0.053 0.000 2.148 291 R HA -0.002 4.337 4.340 -0.002 0.000 0.223 291 R C -0.136 176.117 176.300 -0.079 0.000 1.088 291 R CA 0.950 57.002 56.100 -0.078 0.000 0.985 291 R CB 0.006 30.219 30.300 -0.145 0.000 0.880 291 R HN 0.670 nan 8.270 nan 0.000 0.451 292 N N -0.562 118.071 118.700 -0.111 0.000 2.525 292 N HA 0.061 4.799 4.740 -0.002 0.000 0.270 292 N C -1.594 173.736 175.510 -0.299 0.000 1.321 292 N CA -0.733 52.234 53.050 -0.138 0.000 0.797 292 N CB 1.849 40.215 38.487 -0.203 0.000 1.529 292 N HN -0.047 nan 8.380 nan 0.000 0.491 293 E N 1.156 121.049 120.200 -0.510 0.000 2.465 293 E HA 0.081 4.430 4.350 -0.002 0.000 0.260 293 E C -2.232 174.057 176.600 -0.518 0.000 0.980 293 E CA -1.233 54.540 56.400 -1.045 0.000 0.927 293 E CB 0.408 29.681 29.700 -0.712 0.000 0.934 293 E HN 0.206 nan 8.360 nan 0.000 0.459 294 P HA -0.018 nan 4.420 nan 0.000 0.266 294 P C -1.003 176.205 177.300 -0.153 0.000 1.195 294 P CA 0.519 63.484 63.100 -0.225 0.000 0.768 294 P CB 0.369 31.962 31.700 -0.177 0.000 0.838 295 L N 2.993 124.167 121.223 -0.082 0.000 2.305 295 L HA 0.353 4.692 4.340 -0.002 0.000 0.284 295 L C -0.191 176.652 176.870 -0.045 0.000 1.013 295 L CA -1.102 53.699 54.840 -0.065 0.000 0.819 295 L CB 1.545 43.561 42.059 -0.071 0.000 1.227 295 L HN 0.068 nan 8.230 nan 0.000 0.417 296 V N 4.238 124.133 119.914 -0.032 0.000 2.488 296 V HA 0.083 4.201 4.120 -0.002 0.000 0.277 296 V C 0.270 176.368 176.094 0.006 0.000 1.046 296 V CA -0.478 61.818 62.300 -0.007 0.000 0.986 296 V CB 1.464 33.292 31.823 0.007 0.000 0.989 296 V HN 0.441 nan 8.190 nan 0.000 0.475 297 L N 5.669 126.901 121.223 0.014 0.000 2.456 297 L HA 0.210 4.549 4.340 -0.002 0.000 0.277 297 L C 0.681 177.599 176.870 0.080 0.000 1.124 297 L CA 0.624 55.491 54.840 0.044 0.000 0.880 297 L CB -0.116 41.960 42.059 0.028 0.000 1.192 297 L HN 0.651 nan 8.230 nan 0.000 0.463 298 E N 4.509 124.762 120.200 0.089 0.000 2.480 298 E HA 0.182 4.531 4.350 -0.002 0.000 0.258 298 E C 1.072 177.752 176.600 0.134 0.000 0.984 298 E CA 0.962 57.422 56.400 0.099 0.000 0.930 298 E CB 0.279 30.030 29.700 0.084 0.000 0.936 298 E HN 0.984 nan 8.360 nan 0.000 0.466 299 G N 2.962 111.847 108.800 0.141 0.000 2.205 299 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.261 299 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.261 299 G C 0.721 175.749 174.900 0.214 0.000 0.980 299 G CA 0.116 45.322 45.100 0.177 0.000 0.632 299 G HN 1.227 nan 8.290 nan 0.000 0.533 300 G N -0.984 107.925 108.800 0.182 0.000 2.641 300 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.254 300 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.254 300 G C 0.474 175.492 174.900 0.197 0.000 1.315 300 G CA 0.818 46.015 45.100 0.161 0.000 0.907 300 G HN 1.499 nan 8.290 nan 0.000 0.572 301 Y N 0.669 120.955 120.300 -0.023 0.000 2.352 301 Y HA 0.020 4.568 4.550 -0.002 0.000 0.292 301 Y C 2.884 178.871 175.900 0.144 0.000 1.136 301 Y CA 2.368 60.438 58.100 -0.049 0.000 1.227 301 Y CB 0.053 38.253 38.460 -0.433 0.000 0.991 301 Y HN 0.726 nan 8.280 nan 0.000 0.545 302 E N 0.063 120.396 120.200 0.221 0.000 2.072 302 E HA -0.254 4.094 4.350 -0.002 0.000 0.191 302 E C 2.090 178.777 176.600 0.145 0.000 0.985 302 E CA 1.022 57.587 56.400 0.275 0.000 0.801 302 E CB -0.351 29.639 29.700 0.482 0.000 0.750 302 E HN 0.544 nan 8.360 nan 0.000 0.452 303 N N 0.293 119.097 118.700 0.174 0.000 2.223 303 N HA -0.189 4.550 4.740 -0.002 0.000 0.185 303 N C 1.824 177.384 175.510 0.084 0.000 1.016 303 N CA 0.893 54.012 53.050 0.115 0.000 0.863 303 N CB -0.307 38.267 38.487 0.145 0.000 0.983 303 N HN 0.408 nan 8.380 nan 0.000 0.429 304 W N 1.833 123.099 121.300 -0.058 0.000 2.358 304 W HA -0.136 4.523 4.660 -0.002 0.000 0.303 304 W C 1.829 178.256 176.519 -0.152 0.000 1.208 304 W CA 0.613 57.925 57.345 -0.055 0.000 1.274 304 W CB -0.370 29.046 29.460 -0.072 0.000 1.138 304 W HN 0.096 nan 8.180 nan 0.000 0.515 305 L N 0.309 121.436 121.223 -0.159 0.000 2.083 305 L HA -0.267 4.071 4.340 -0.002 0.000 0.209 305 L C 2.603 179.373 176.870 -0.166 0.000 1.083 305 L CA 1.008 55.733 54.840 -0.192 0.000 0.752 305 L CB -0.853 41.104 42.059 -0.171 0.000 0.899 305 L HN -0.022 nan 8.230 nan 0.000 0.433 306 L N -1.404 119.734 121.223 -0.141 0.000 2.027 306 L HA -0.236 4.102 4.340 -0.002 0.000 0.206 306 L C 2.522 179.212 176.870 -0.299 0.000 1.074 306 L CA 1.306 56.050 54.840 -0.159 0.000 0.745 306 L CB -0.428 41.572 42.059 -0.098 0.000 0.898 306 L HN 0.352 nan 8.230 nan 0.000 0.433 307 C N -2.168 116.866 119.300 -0.442 0.000 2.507 307 C HA 0.002 4.461 4.460 -0.002 0.000 0.280 307 C C 0.902 175.154 174.990 -1.231 0.000 1.345 307 C CA -0.136 58.381 59.018 -0.834 0.000 1.736 307 C CB -0.553 26.637 27.740 -0.916 0.000 2.060 307 C HN 0.417 nan 8.230 nan 0.000 0.498 308 Y N 0.374 120.239 120.300 -0.724 0.000 2.501 308 Y HA 0.258 4.807 4.550 -0.002 0.000 0.331 308 Y C -1.742 173.851 175.900 -0.512 0.000 0.950 308 Y CA -1.549 56.060 58.100 -0.818 0.000 1.120 308 Y CB -0.009 37.623 38.460 -1.379 0.000 1.154 308 Y HN 0.194 nan 8.280 nan 0.000 0.630 309 P HA -0.219 nan 4.420 nan 0.000 0.225 309 P C 1.202 178.555 177.300 0.090 0.000 1.148 309 P CA 1.320 64.398 63.100 -0.037 0.000 0.779 309 P CB 0.419 32.087 31.700 -0.053 0.000 0.780 310 Q N -0.572 119.295 119.800 0.112 0.000 2.369 310 Q HA -0.151 4.187 4.340 -0.002 0.000 0.206 310 Q C 0.770 177.013 176.000 0.405 0.000 0.963 310 Q CA 1.183 57.116 55.803 0.217 0.000 0.894 310 Q CB -1.099 27.762 28.738 0.205 0.000 0.965 310 Q HN 0.400 nan 8.270 nan 0.000 0.475 311 Y N 2.398 122.822 120.300 0.205 0.000 2.811 311 Y HA 0.179 4.727 4.550 -0.002 0.000 0.330 311 Y C 0.357 176.510 175.900 0.423 0.000 1.081 311 Y CA -0.314 57.993 58.100 0.345 0.000 1.408 311 Y CB 0.534 39.316 38.460 0.535 0.000 1.235 311 Y HN 0.171 nan 8.280 nan 0.000 0.529 312 T N -3.755 111.019 114.554 0.367 0.000 2.887 312 T HA 0.487 4.836 4.350 -0.002 0.000 0.292 312 T C 0.207 174.977 174.700 0.116 0.000 1.087 312 T CA -0.807 61.459 62.100 0.278 0.000 1.009 312 T CB 1.855 70.922 68.868 0.331 0.000 1.203 312 T HN 0.081 nan 8.240 nan 0.000 0.518 313 T N 0.000 114.581 114.554 0.045 0.000 3.816 313 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 313 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 313 T CB 0.000 68.807 68.868 -0.101 0.000 0.612 313 T HN 0.000 nan 8.240 nan 0.000 0.658