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 3hmf_1_A DATA FIRST_RESID 176 DATA SEQUENCE SMSPAYLKEI LEQLLEAIVV ATNPSGRLIS ELFQKLPSKV QYPDYYAIIK DATA SEQUENCE EPIDLKTIAQ RIQNGSYKSI HAMAKDIDLL AKNAKTYNEP GSQVFKDANS DATA SEQUENCE IKKIFYMKKA EIEHHE 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 176 S HA 0.000 nan 4.470 nan 0.000 0.327 176 S C 0.000 174.628 174.600 0.046 0.000 1.055 176 S CA 0.000 58.223 58.200 0.039 0.000 1.107 176 S CB 0.000 63.218 63.200 0.030 0.000 0.593 177 M N 1.857 121.510 119.600 0.087 0.000 2.243 177 M HA 0.623 5.096 4.480 -0.011 0.000 0.341 177 M C 0.612 176.989 176.300 0.128 0.000 1.130 177 M CA -0.149 55.230 55.300 0.132 0.000 1.162 177 M CB 0.675 33.486 32.600 0.352 0.000 1.497 177 M HN 0.839 nan 8.290 nan 0.000 0.456 178 S N 2.047 117.819 115.700 0.121 0.000 2.584 178 S HA 0.246 4.709 4.470 -0.011 0.000 0.270 178 S C -2.030 172.644 174.600 0.122 0.000 1.346 178 S CA -0.926 57.335 58.200 0.101 0.000 1.018 178 S CB 0.160 63.408 63.200 0.081 0.000 0.899 178 S HN 0.655 nan 8.310 nan 0.000 0.542 179 P HA -0.054 nan 4.420 nan 0.000 0.216 179 P C 1.553 178.900 177.300 0.077 0.000 1.150 179 P CA 1.868 65.013 63.100 0.075 0.000 0.837 179 P CB -0.248 31.485 31.700 0.055 0.000 0.786 180 A N -1.529 121.343 122.820 0.085 0.000 1.898 180 A HA -0.227 4.086 4.320 -0.011 0.000 0.216 180 A C 2.278 179.930 177.584 0.113 0.000 1.181 180 A CA 1.376 53.463 52.037 0.082 0.000 0.620 180 A CB -1.847 17.199 19.000 0.077 0.000 0.819 180 A HN 0.143 nan 8.150 nan 0.000 0.442 181 Y N 0.039 120.348 120.300 0.015 0.000 2.200 181 Y HA -0.134 4.409 4.550 -0.011 0.000 0.290 181 Y C 2.016 177.926 175.900 0.016 0.000 1.137 181 Y CA 1.584 59.692 58.100 0.012 0.000 1.163 181 Y CB -0.397 38.069 38.460 0.011 0.000 0.988 181 Y HN 0.252 nan 8.280 nan 0.000 0.518 182 L N 1.195 122.427 121.223 0.014 0.000 2.042 182 L HA -0.198 4.135 4.340 -0.011 0.000 0.210 182 L C 2.434 179.255 176.870 -0.082 0.000 1.076 182 L CA 2.300 57.103 54.840 -0.062 0.000 0.749 182 L CB -1.042 41.043 42.059 0.043 0.000 0.893 182 L HN 0.260 nan 8.230 nan 0.000 0.432 183 K N -0.858 119.528 120.400 -0.023 0.000 2.063 183 K HA -0.209 4.105 4.320 -0.011 0.000 0.208 183 K C 1.946 178.513 176.600 -0.054 0.000 1.048 183 K CA 1.604 57.885 56.287 -0.010 0.000 0.928 183 K CB -0.082 32.428 32.500 0.016 0.000 0.713 183 K HN 0.353 nan 8.250 nan 0.000 0.442 184 E N 0.801 120.944 120.200 -0.095 0.000 2.085 184 E HA -0.186 4.157 4.350 -0.011 0.000 0.194 184 E C 2.068 178.568 176.600 -0.168 0.000 0.994 184 E CA 1.171 57.501 56.400 -0.116 0.000 0.801 184 E CB -0.201 29.431 29.700 -0.112 0.000 0.743 184 E HN 0.469 nan 8.360 nan 0.000 0.453 185 I N 0.782 121.193 120.570 -0.264 0.000 2.202 185 I HA -0.252 3.911 4.170 -0.011 0.000 0.242 185 I C 2.439 178.465 176.117 -0.151 0.000 1.091 185 I CA 0.785 61.938 61.300 -0.246 0.000 1.368 185 I CB -0.307 37.506 38.000 -0.312 0.000 1.058 185 I HN 0.046 nan 8.210 nan 0.000 0.410 186 L N 0.329 121.490 121.223 -0.102 0.000 2.079 186 L HA -0.220 4.113 4.340 -0.011 0.000 0.210 186 L C 2.458 179.311 176.870 -0.028 0.000 1.081 186 L CA 1.547 56.361 54.840 -0.045 0.000 0.752 186 L CB -0.721 41.344 42.059 0.010 0.000 0.896 186 L HN 0.293 nan 8.230 nan 0.000 0.433 187 E N -0.144 120.036 120.200 -0.034 0.000 2.110 187 E HA -0.244 4.099 4.350 -0.011 0.000 0.193 187 E C 2.271 178.846 176.600 -0.041 0.000 0.988 187 E CA 1.039 57.425 56.400 -0.024 0.000 0.804 187 E CB -0.044 29.642 29.700 -0.023 0.000 0.745 187 E HN 0.550 nan 8.360 nan 0.000 0.458 188 Q N 0.342 120.100 119.800 -0.071 0.000 2.119 188 Q HA -0.125 4.208 4.340 -0.011 0.000 0.201 188 Q C 2.304 178.250 176.000 -0.091 0.000 0.972 188 Q CA 0.921 56.674 55.803 -0.082 0.000 0.847 188 Q CB -0.021 28.653 28.738 -0.107 0.000 0.903 188 Q HN 0.287 nan 8.270 nan 0.000 0.433 189 L N 0.009 121.168 121.223 -0.107 0.000 2.017 189 L HA -0.210 4.123 4.340 -0.011 0.000 0.208 189 L C 2.334 179.198 176.870 -0.011 0.000 1.073 189 L CA 0.658 55.427 54.840 -0.117 0.000 0.745 189 L CB -0.434 41.535 42.059 -0.149 0.000 0.894 189 L HN 0.268 nan 8.230 nan 0.000 0.432 190 L N 0.196 121.425 121.223 0.010 0.000 2.046 190 L HA -0.216 4.118 4.340 -0.011 0.000 0.208 190 L C 2.452 179.319 176.870 -0.006 0.000 1.077 190 L CA 1.809 56.658 54.840 0.015 0.000 0.747 190 L CB -0.488 41.581 42.059 0.016 0.000 0.896 190 L HN 0.214 nan 8.230 nan 0.000 0.432 191 E N -0.078 120.110 120.200 -0.019 0.000 2.077 191 E HA -0.198 4.145 4.350 -0.011 0.000 0.193 191 E C 2.120 178.703 176.600 -0.028 0.000 0.989 191 E CA 1.561 57.948 56.400 -0.022 0.000 0.800 191 E CB -0.406 29.278 29.700 -0.028 0.000 0.746 191 E HN 0.545 nan 8.360 nan 0.000 0.452 192 A N 0.520 123.316 122.820 -0.040 0.000 1.908 192 A HA -0.183 4.131 4.320 -0.011 0.000 0.218 192 A C 2.356 179.919 177.584 -0.035 0.000 1.181 192 A CA 1.691 53.701 52.037 -0.045 0.000 0.627 192 A CB -0.755 18.202 19.000 -0.071 0.000 0.818 192 A HN 0.383 nan 8.150 nan 0.000 0.445 193 I N 0.075 120.629 120.570 -0.027 0.000 2.202 193 I HA -0.208 3.955 4.170 -0.011 0.000 0.242 193 I C 2.408 178.503 176.117 -0.036 0.000 1.091 193 I CA 1.668 62.946 61.300 -0.036 0.000 1.368 193 I CB -0.243 37.735 38.000 -0.037 0.000 1.058 193 I HN 0.343 nan 8.210 nan 0.000 0.410 194 V N -0.909 118.992 119.914 -0.022 0.000 3.217 194 V HA -0.030 4.083 4.120 -0.011 0.000 0.264 194 V C 1.985 178.074 176.094 -0.008 0.000 1.135 194 V CA 1.100 63.394 62.300 -0.011 0.000 1.142 194 V CB -0.526 31.295 31.823 -0.002 0.000 0.754 194 V HN 0.377 nan 8.190 nan 0.000 0.484 195 V N -1.860 118.046 119.914 -0.013 0.000 3.650 195 V HA 0.613 4.726 4.120 -0.011 0.000 0.271 195 V C 1.326 177.414 176.094 -0.010 0.000 1.281 195 V CA 0.018 62.312 62.300 -0.010 0.000 1.120 195 V CB -0.857 30.958 31.823 -0.012 0.000 0.856 195 V HN 0.560 nan 8.190 nan 0.000 0.443 196 A N 2.129 124.940 122.820 -0.016 0.000 2.477 196 A HA 0.560 4.873 4.320 -0.011 0.000 0.246 196 A C 0.677 178.257 177.584 -0.007 0.000 1.078 196 A CA 0.758 52.786 52.037 -0.015 0.000 0.770 196 A CB -0.290 18.694 19.000 -0.026 0.000 1.011 196 A HN 0.877 nan 8.150 nan 0.000 0.494 197 T N 0.794 115.347 114.554 -0.002 0.000 2.908 197 T HA 0.550 4.893 4.350 -0.011 0.000 0.290 197 T C -0.105 174.600 174.700 0.008 0.000 1.034 197 T CA -1.129 60.974 62.100 0.006 0.000 1.010 197 T CB 1.101 69.973 68.868 0.007 0.000 1.068 197 T HN 0.530 nan 8.240 nan 0.000 0.481 198 N N 1.617 120.326 118.700 0.015 0.000 2.379 198 N HA 0.337 5.070 4.740 -0.011 0.000 0.260 198 N C -1.641 173.879 175.510 0.016 0.000 1.254 198 N CA -1.950 51.111 53.050 0.018 0.000 0.958 198 N CB 0.496 38.999 38.487 0.027 0.000 1.208 198 N HN 0.387 nan 8.380 nan 0.000 0.532 199 P HA -0.145 nan 4.420 nan 0.000 0.217 199 P C 1.129 178.437 177.300 0.014 0.000 1.148 199 P CA 1.510 64.619 63.100 0.014 0.000 0.828 199 P CB 0.063 31.772 31.700 0.015 0.000 0.783 200 S N -1.926 113.784 115.700 0.017 0.000 2.442 200 S HA 0.027 4.490 4.470 -0.011 0.000 0.236 200 S C 1.831 176.439 174.600 0.014 0.000 1.007 200 S CA 1.134 59.344 58.200 0.016 0.000 0.965 200 S CB -1.356 61.856 63.200 0.019 0.000 0.773 200 S HN 0.326 nan 8.310 nan 0.000 0.504 201 G N 0.112 108.921 108.800 0.014 0.000 2.176 201 G HA2 -0.092 3.862 3.960 -0.011 0.000 0.232 201 G HA3 -0.092 3.862 3.960 -0.011 0.000 0.232 201 G C 0.284 175.193 174.900 0.015 0.000 0.986 201 G CA 0.194 45.301 45.100 0.012 0.000 0.643 201 G HN 1.013 nan 8.290 nan 0.000 0.522 202 R N 0.420 120.932 120.500 0.019 0.000 2.543 202 R HA 0.752 5.086 4.340 -0.011 0.000 0.277 202 R C 0.641 176.956 176.300 0.026 0.000 1.074 202 R CA 0.209 56.324 56.100 0.024 0.000 1.076 202 R CB 0.064 30.382 30.300 0.030 0.000 0.993 202 R HN 0.723 nan 8.270 nan 0.000 0.459 203 L N 3.954 125.194 121.223 0.029 0.000 2.418 203 L HA 0.170 4.504 4.340 -0.011 0.000 0.274 203 L C 2.132 179.031 176.870 0.048 0.000 1.135 203 L CA 0.014 54.871 54.840 0.029 0.000 0.870 203 L CB 0.777 42.853 42.059 0.028 0.000 1.154 203 L HN 0.924 nan 8.230 nan 0.000 0.462 204 I N 0.059 120.648 120.570 0.031 0.000 2.567 204 I HA -0.191 3.973 4.170 -0.011 0.000 0.257 204 I C 2.106 178.262 176.117 0.065 0.000 1.184 204 I CA 1.554 62.876 61.300 0.036 0.000 1.451 204 I CB -0.124 37.859 38.000 -0.028 0.000 1.089 204 I HN 0.743 nan 8.210 nan 0.000 0.441 205 S N 0.243 115.974 115.700 0.051 0.000 2.527 205 S HA -0.081 4.383 4.470 -0.011 0.000 0.222 205 S C 1.784 176.508 174.600 0.208 0.000 0.985 205 S CA 0.593 58.850 58.200 0.094 0.000 0.921 205 S CB -0.360 62.856 63.200 0.028 0.000 0.772 205 S HN 0.693 nan 8.310 nan 0.000 0.529 206 E N 1.755 122.049 120.200 0.157 0.000 2.048 206 E HA -0.175 4.168 4.350 -0.011 0.000 0.202 206 E C 1.397 178.043 176.600 0.078 0.000 1.021 206 E CA 1.602 58.061 56.400 0.097 0.000 0.825 206 E CB -0.292 29.447 29.700 0.064 0.000 0.756 206 E HN 0.622 nan 8.360 nan 0.000 0.454 207 L N 0.073 121.340 121.223 0.074 0.000 2.627 207 L HA 0.052 4.386 4.340 -0.011 0.000 0.233 207 L C 0.875 177.539 176.870 -0.343 0.000 1.144 207 L CA -0.062 54.683 54.840 -0.157 0.000 0.892 207 L CB 0.049 41.952 42.059 -0.260 0.000 1.039 207 L HN 0.152 nan 8.230 nan 0.000 0.442 208 F N -1.435 118.488 119.950 -0.044 0.000 2.682 208 F HA 0.115 4.636 4.527 -0.010 0.000 0.308 208 F C 2.279 178.051 175.800 -0.046 0.000 1.093 208 F CA -0.175 57.796 58.000 -0.048 0.000 1.244 208 F CB 0.248 39.223 39.000 -0.042 0.000 1.052 208 F HN -0.015 nan 8.300 nan 0.000 0.573 209 Q N 0.694 120.550 119.800 0.093 0.000 2.079 209 Q HA -0.080 4.254 4.340 -0.011 0.000 0.200 209 Q C 0.675 176.680 176.000 0.009 0.000 0.974 209 Q CA 1.200 57.032 55.803 0.048 0.000 0.840 209 Q CB 0.029 28.785 28.738 0.030 0.000 0.898 209 Q HN 0.125 nan 8.270 nan 0.000 0.430 210 K N 0.134 120.515 120.400 -0.032 0.000 2.443 210 K HA 0.344 4.657 4.320 -0.011 0.000 0.252 210 K C -1.035 175.498 176.600 -0.111 0.000 0.933 210 K CA -0.292 55.964 56.287 -0.051 0.000 0.792 210 K CB 1.169 33.643 32.500 -0.043 0.000 1.185 210 K HN -0.097 nan 8.250 nan 0.000 0.425 211 L N 5.373 126.536 121.223 -0.099 0.000 2.499 211 L HA 0.208 4.541 4.340 -0.011 0.000 0.281 211 L C -1.550 175.205 176.870 -0.192 0.000 1.234 211 L CA -1.305 53.428 54.840 -0.179 0.000 0.839 211 L CB 0.120 42.155 42.059 -0.040 0.000 1.104 211 L HN 0.657 nan 8.230 nan 0.000 0.500 212 P HA 0.026 nan 4.420 nan 0.000 0.274 212 P C -0.596 176.746 177.300 0.070 0.000 1.231 212 P CA -0.474 62.485 63.100 -0.234 0.000 0.790 212 P CB 0.984 32.360 31.700 -0.541 0.000 0.951 213 S N 0.999 116.798 115.700 0.164 0.000 2.563 213 S HA -0.038 4.425 4.470 -0.011 0.000 0.294 213 S C 1.297 176.004 174.600 0.178 0.000 1.279 213 S CA -0.039 58.248 58.200 0.145 0.000 1.069 213 S CB -0.223 63.055 63.200 0.130 0.000 0.828 213 S HN 0.296 nan 8.310 nan 0.000 0.497 214 K N 3.409 123.795 120.400 -0.024 0.000 2.211 214 K HA -0.061 4.252 4.320 -0.011 0.000 0.203 214 K C 1.844 178.421 176.600 -0.038 0.000 1.050 214 K CA 1.227 57.412 56.287 -0.170 0.000 0.945 214 K CB -0.164 32.075 32.500 -0.435 0.000 0.732 214 K HN 0.542 nan 8.250 nan 0.000 0.451 215 V N 1.337 121.227 119.914 -0.040 0.000 2.323 215 V HA -0.192 3.921 4.120 -0.011 0.000 0.244 215 V C 2.179 178.222 176.094 -0.085 0.000 1.041 215 V CA 1.547 63.816 62.300 -0.051 0.000 1.025 215 V CB -0.262 31.531 31.823 -0.051 0.000 0.656 215 V HN 0.296 nan 8.190 nan 0.000 0.451 216 Q N -1.268 118.455 119.800 -0.128 0.000 2.331 216 Q HA 0.030 4.363 4.340 -0.011 0.000 0.203 216 Q C 0.172 175.698 176.000 -0.790 0.000 0.944 216 Q CA 0.861 56.414 55.803 -0.417 0.000 0.892 216 Q CB 0.209 28.681 28.738 -0.443 0.000 0.983 216 Q HN 0.760 nan 8.270 nan 0.000 0.482 217 Y N 0.529 120.883 120.300 0.090 0.000 2.495 217 Y HA 0.232 4.776 4.550 -0.011 0.000 0.362 217 Y C -1.561 174.482 175.900 0.238 0.000 0.956 217 Y CA -2.075 56.109 58.100 0.141 0.000 1.127 217 Y CB 0.874 39.376 38.460 0.070 0.000 1.173 217 Y HN 0.030 nan 8.280 nan 0.000 0.639 218 P HA -0.141 nan 4.420 nan 0.000 0.218 218 P C 0.565 178.038 177.300 0.289 0.000 1.149 218 P CA 1.443 64.688 63.100 0.243 0.000 0.817 218 P CB 0.629 32.396 31.700 0.113 0.000 0.785 219 D N -0.930 119.634 120.400 0.273 0.000 2.149 219 D HA -0.202 4.431 4.640 -0.011 0.000 0.198 219 D C 1.950 178.428 176.300 0.296 0.000 0.990 219 D CA 1.007 55.170 54.000 0.271 0.000 0.839 219 D CB -1.212 39.768 40.800 0.301 0.000 0.948 219 D HN 0.210 nan 8.370 nan 0.000 0.460 220 Y N -0.185 120.197 120.300 0.135 0.000 2.151 220 Y HA -0.329 4.215 4.550 -0.010 0.000 0.284 220 Y C 1.694 177.398 175.900 -0.327 0.000 1.166 220 Y CA 1.662 59.566 58.100 -0.327 0.000 1.163 220 Y CB -0.314 37.682 38.460 -0.774 0.000 0.974 220 Y HN 0.069 nan 8.280 nan 0.000 0.511 221 Y N -1.172 119.223 120.300 0.157 0.000 2.519 221 Y HA 0.074 4.620 4.550 -0.006 0.000 0.287 221 Y C 2.359 178.277 175.900 0.030 0.000 1.128 221 Y CA 0.536 58.691 58.100 0.092 0.000 1.282 221 Y CB -0.507 38.022 38.460 0.115 0.000 1.027 221 Y HN 0.207 nan 8.280 nan 0.000 0.551 222 A N -0.171 122.738 122.820 0.149 0.000 1.970 222 A HA -0.041 4.272 4.320 -0.011 0.000 0.216 222 A C 2.027 179.628 177.584 0.029 0.000 1.170 222 A CA 1.295 53.386 52.037 0.089 0.000 0.645 222 A CB -0.603 18.453 19.000 0.094 0.000 0.816 222 A HN 0.452 nan 8.150 nan 0.000 0.447 223 I N -0.296 120.266 120.570 -0.014 0.000 2.429 223 I HA 0.035 4.198 4.170 -0.011 0.000 0.247 223 I C -0.045 175.993 176.117 -0.132 0.000 1.099 223 I CA 0.306 61.578 61.300 -0.047 0.000 1.422 223 I CB 0.081 38.090 38.000 0.014 0.000 1.112 223 I HN 0.065 nan 8.210 nan 0.000 0.430 224 I N 2.476 122.866 120.570 -0.300 0.000 2.301 224 I HA 0.077 4.241 4.170 -0.011 0.000 0.292 224 I C 1.048 177.071 176.117 -0.158 0.000 1.046 224 I CA 0.093 61.194 61.300 -0.332 0.000 1.282 224 I CB 0.991 38.553 38.000 -0.730 0.000 1.409 224 I HN 0.140 nan 8.210 nan 0.000 0.484 225 K N 4.412 124.765 120.400 -0.078 0.000 2.155 225 K HA 0.004 4.318 4.320 -0.011 0.000 0.203 225 K C 0.236 176.840 176.600 0.006 0.000 1.052 225 K CA 0.980 57.256 56.287 -0.018 0.000 0.948 225 K CB 0.253 32.747 32.500 -0.010 0.000 0.728 225 K HN 0.555 nan 8.250 nan 0.000 0.448 226 E N 1.084 121.280 120.200 -0.006 0.000 3.037 226 E HA 0.217 4.560 4.350 -0.011 0.000 0.220 226 E C -2.607 174.010 176.600 0.028 0.000 1.142 226 E CA -1.806 54.607 56.400 0.021 0.000 0.888 226 E CB 1.384 31.093 29.700 0.015 0.000 1.329 226 E HN -0.029 nan 8.360 nan 0.000 0.409 227 P HA 0.138 nan 4.420 nan 0.000 0.268 227 P C -0.560 176.794 177.300 0.091 0.000 1.205 227 P CA 0.182 63.344 63.100 0.103 0.000 0.771 227 P CB 0.902 32.727 31.700 0.208 0.000 0.858 228 I N 1.693 122.310 120.570 0.079 0.000 2.908 228 I HA 0.395 4.559 4.170 -0.011 0.000 0.300 228 I C -1.685 174.465 176.117 0.054 0.000 1.385 228 I CA -0.677 60.659 61.300 0.060 0.000 1.004 228 I CB 2.389 40.417 38.000 0.046 0.000 1.309 228 I HN 0.401 nan 8.210 nan 0.000 0.449 229 D N 4.774 125.201 120.400 0.046 0.000 2.610 229 D HA 0.306 4.939 4.640 -0.011 0.000 0.271 229 D C 0.237 176.566 176.300 0.049 0.000 1.174 229 D CA -0.709 53.320 54.000 0.048 0.000 0.949 229 D CB 1.250 42.060 40.800 0.016 0.000 1.430 229 D HN 0.415 nan 8.370 nan 0.000 0.467 230 L N -0.322 120.937 121.223 0.059 0.000 2.141 230 L HA -0.056 4.277 4.340 -0.011 0.000 0.209 230 L C 2.158 179.048 176.870 0.034 0.000 1.094 230 L CA 1.006 55.871 54.840 0.042 0.000 0.763 230 L CB -0.368 41.719 42.059 0.046 0.000 0.908 230 L HN 0.375 nan 8.230 nan 0.000 0.437 231 K N -0.560 119.857 120.400 0.029 0.000 2.097 231 K HA -0.132 4.181 4.320 -0.011 0.000 0.206 231 K C 2.083 178.696 176.600 0.021 0.000 1.049 231 K CA 1.756 58.056 56.287 0.020 0.000 0.933 231 K CB -0.215 32.292 32.500 0.012 0.000 0.717 231 K HN 0.262 nan 8.250 nan 0.000 0.442 232 T N 1.571 116.140 114.554 0.024 0.000 2.777 232 T HA -0.059 4.284 4.350 -0.011 0.000 0.266 232 T C 1.896 176.615 174.700 0.033 0.000 1.040 232 T CA 0.989 63.101 62.100 0.020 0.000 1.141 232 T CB -0.139 68.744 68.868 0.024 0.000 0.868 232 T HN 0.119 nan 8.240 nan 0.000 0.444 233 I N 1.427 122.037 120.570 0.066 0.000 2.226 233 I HA -0.194 3.969 4.170 -0.011 0.000 0.245 233 I C 2.873 179.072 176.117 0.137 0.000 1.100 233 I CA 1.106 62.491 61.300 0.141 0.000 1.374 233 I CB -0.433 37.629 38.000 0.103 0.000 1.057 233 I HN 0.190 nan 8.210 nan 0.000 0.413 234 A N 0.111 122.974 122.820 0.072 0.000 1.902 234 A HA -0.255 4.058 4.320 -0.011 0.000 0.217 234 A C 2.264 179.870 177.584 0.036 0.000 1.181 234 A CA 1.544 53.614 52.037 0.056 0.000 0.623 234 A CB -0.591 18.428 19.000 0.032 0.000 0.818 234 A HN 0.467 nan 8.150 nan 0.000 0.443 235 Q N -0.744 119.064 119.800 0.014 0.000 2.084 235 Q HA -0.175 4.158 4.340 -0.011 0.000 0.202 235 Q C 2.338 178.310 176.000 -0.048 0.000 0.978 235 Q CA 1.605 57.400 55.803 -0.014 0.000 0.844 235 Q CB -0.180 28.546 28.738 -0.020 0.000 0.898 235 Q HN 0.628 nan 8.270 nan 0.000 0.426 236 R N 0.214 120.662 120.500 -0.087 0.000 2.096 236 R HA -0.086 4.247 4.340 -0.011 0.000 0.235 236 R C 2.218 178.408 176.300 -0.184 0.000 1.127 236 R CA 1.082 57.024 56.100 -0.264 0.000 0.968 236 R CB -0.240 29.698 30.300 -0.604 0.000 0.861 236 R HN 0.276 nan 8.270 nan 0.000 0.440 237 I N 0.697 121.292 120.570 0.041 0.000 2.226 237 I HA -0.284 3.880 4.170 -0.011 0.000 0.245 237 I C 2.281 178.422 176.117 0.041 0.000 1.100 237 I CA 1.169 62.544 61.300 0.124 0.000 1.374 237 I CB -0.242 37.845 38.000 0.146 0.000 1.057 237 I HN 0.173 nan 8.210 nan 0.000 0.413 238 Q N 0.433 120.241 119.800 0.013 0.000 2.167 238 Q HA -0.114 4.219 4.340 -0.011 0.000 0.202 238 Q C 1.756 177.749 176.000 -0.012 0.000 0.970 238 Q CA 1.119 56.924 55.803 0.003 0.000 0.855 238 Q CB -0.464 28.274 28.738 -0.000 0.000 0.911 238 Q HN 0.524 nan 8.270 nan 0.000 0.438 239 N N -0.303 118.375 118.700 -0.037 0.000 2.494 239 N HA -0.007 4.726 4.740 -0.011 0.000 0.182 239 N C 0.931 176.415 175.510 -0.044 0.000 1.076 239 N CA 1.012 54.033 53.050 -0.047 0.000 0.908 239 N CB 0.261 38.702 38.487 -0.077 0.000 0.967 239 N HN 0.395 nan 8.380 nan 0.000 0.449 240 G N -0.173 108.606 108.800 -0.036 0.000 2.143 240 G HA2 -0.309 3.644 3.960 -0.011 0.000 0.248 240 G HA3 -0.309 3.644 3.960 -0.011 0.000 0.248 240 G C 1.108 175.981 174.900 -0.046 0.000 0.991 240 G CA 0.730 45.822 45.100 -0.014 0.000 0.689 240 G HN 0.317 nan 8.290 nan 0.000 0.522 241 S N -0.945 114.667 115.700 -0.146 0.000 2.382 241 S HA 0.004 4.467 4.470 -0.011 0.000 0.228 241 S C 0.970 175.461 174.600 -0.182 0.000 1.027 241 S CA 1.016 59.082 58.200 -0.224 0.000 0.991 241 S CB -0.108 62.852 63.200 -0.400 0.000 0.823 241 S HN 0.533 nan 8.310 nan 0.000 0.469 242 Y N 1.843 122.152 120.300 0.015 0.000 2.336 242 Y HA 0.310 4.853 4.550 -0.011 0.000 0.335 242 Y C 1.155 177.074 175.900 0.031 0.000 1.046 242 Y CA -0.867 57.248 58.100 0.024 0.000 1.198 242 Y CB 0.575 39.047 38.460 0.020 0.000 1.182 242 Y HN -0.117 nan 8.280 nan 0.000 0.502 243 K N 1.153 121.673 120.400 0.200 0.000 2.358 243 K HA 0.203 4.516 4.320 -0.011 0.000 0.197 243 K C -0.223 176.452 176.600 0.125 0.000 1.025 243 K CA 0.090 56.455 56.287 0.131 0.000 1.104 243 K CB 0.225 32.782 32.500 0.096 0.000 0.855 243 K HN 0.623 nan 8.250 nan 0.000 0.531 244 S N -1.391 114.398 115.700 0.147 0.000 2.588 244 S HA 0.437 4.901 4.470 -0.011 0.000 0.269 244 S C 0.827 175.481 174.600 0.091 0.000 1.157 244 S CA -0.860 57.411 58.200 0.120 0.000 0.824 244 S CB 0.711 63.994 63.200 0.138 0.000 1.126 244 S HN -0.064 nan 8.310 nan 0.000 0.464 245 I N 0.604 121.219 120.570 0.075 0.000 2.315 245 I HA -0.139 4.024 4.170 -0.011 0.000 0.248 245 I C 2.578 178.744 176.117 0.082 0.000 1.117 245 I CA 1.856 63.182 61.300 0.044 0.000 1.404 245 I CB -0.601 37.418 38.000 0.033 0.000 1.071 245 I HN 0.963 nan 8.210 nan 0.000 0.419 246 H N 1.472 120.568 119.070 0.045 0.000 2.353 246 H HA -0.220 4.330 4.556 -0.011 0.000 0.298 246 H C 2.209 177.543 175.328 0.009 0.000 1.103 246 H CA 2.017 58.101 56.048 0.060 0.000 1.293 246 H CB 0.025 29.824 29.762 0.062 0.000 1.372 246 H HN 0.311 nan 8.280 nan 0.000 0.501 247 A N 0.745 123.598 122.820 0.055 0.000 1.902 247 A HA -0.202 4.111 4.320 -0.011 0.000 0.217 247 A C 2.600 180.013 177.584 -0.284 0.000 1.181 247 A CA 1.752 53.794 52.037 0.008 0.000 0.623 247 A CB -0.866 18.280 19.000 0.243 0.000 0.818 247 A HN 0.674 nan 8.150 nan 0.000 0.443 248 M N -0.436 118.785 119.600 -0.632 0.000 2.132 248 M HA -0.090 4.383 4.480 -0.011 0.000 0.263 248 M C 2.276 178.210 176.300 -0.609 0.000 1.065 248 M CA 1.606 56.318 55.300 -0.981 0.000 1.122 248 M CB -0.268 31.816 32.600 -0.861 0.000 1.365 248 M HN 0.413 nan 8.290 nan 0.000 0.411 249 A N 1.001 123.571 122.820 -0.416 0.000 1.908 249 A HA -0.198 4.116 4.320 -0.011 0.000 0.218 249 A C 2.042 179.382 177.584 -0.407 0.000 1.181 249 A CA 1.809 53.547 52.037 -0.498 0.000 0.627 249 A CB -0.638 18.389 19.000 0.044 0.000 0.818 249 A HN 0.475 nan 8.150 nan 0.000 0.445 250 K N -0.157 120.030 120.400 -0.355 0.000 2.147 250 K HA -0.132 4.181 4.320 -0.011 0.000 0.205 250 K C 1.382 177.873 176.600 -0.182 0.000 1.049 250 K CA 1.431 57.568 56.287 -0.250 0.000 0.936 250 K CB -0.484 31.870 32.500 -0.243 0.000 0.722 250 K HN 0.449 nan 8.250 nan 0.000 0.446 251 D N 0.884 121.166 120.400 -0.197 0.000 2.144 251 D HA -0.074 4.560 4.640 -0.011 0.000 0.200 251 D C 1.897 178.079 176.300 -0.198 0.000 0.978 251 D CA 0.512 54.438 54.000 -0.124 0.000 0.833 251 D CB 0.002 40.795 40.800 -0.012 0.000 0.961 251 D HN 0.019 nan 8.370 nan 0.000 0.470 252 I N 1.332 121.672 120.570 -0.384 0.000 2.226 252 I HA -0.211 3.952 4.170 -0.011 0.000 0.245 252 I C 1.639 177.587 176.117 -0.282 0.000 1.100 252 I CA 1.244 62.274 61.300 -0.449 0.000 1.374 252 I CB -0.859 36.581 38.000 -0.933 0.000 1.057 252 I HN -0.034 nan 8.210 nan 0.000 0.413 253 D N 0.717 120.984 120.400 -0.222 0.000 2.123 253 D HA -0.187 4.447 4.640 -0.011 0.000 0.196 253 D C 2.140 178.392 176.300 -0.080 0.000 0.992 253 D CA 0.962 54.903 54.000 -0.098 0.000 0.833 253 D CB -0.325 40.444 40.800 -0.053 0.000 0.954 253 D HN 0.193 nan 8.370 nan 0.000 0.455 254 L N 0.423 121.599 121.223 -0.079 0.000 2.056 254 L HA -0.063 4.270 4.340 -0.011 0.000 0.207 254 L C 2.122 178.978 176.870 -0.024 0.000 1.078 254 L CA 1.207 56.021 54.840 -0.043 0.000 0.749 254 L CB -0.753 41.288 42.059 -0.031 0.000 0.901 254 L HN 0.022 nan 8.230 nan 0.000 0.433 255 L N 0.032 121.236 121.223 -0.032 0.000 2.013 255 L HA -0.205 4.128 4.340 -0.011 0.000 0.212 255 L C 2.468 179.376 176.870 0.063 0.000 1.073 255 L CA 2.351 57.206 54.840 0.026 0.000 0.753 255 L CB -0.986 41.069 42.059 -0.007 0.000 0.890 255 L HN 0.305 nan 8.230 nan 0.000 0.432 256 A N -0.807 122.000 122.820 -0.022 0.000 1.898 256 A HA -0.229 4.084 4.320 -0.011 0.000 0.216 256 A C 2.451 180.008 177.584 -0.045 0.000 1.181 256 A CA 1.800 53.815 52.037 -0.037 0.000 0.620 256 A CB -0.648 18.284 19.000 -0.114 0.000 0.819 256 A HN 0.518 nan 8.150 nan 0.000 0.442 257 K N -0.298 120.074 120.400 -0.047 0.000 2.063 257 K HA -0.217 4.097 4.320 -0.011 0.000 0.208 257 K C 1.688 178.275 176.600 -0.021 0.000 1.048 257 K CA 1.710 57.970 56.287 -0.045 0.000 0.928 257 K CB -0.229 32.251 32.500 -0.033 0.000 0.713 257 K HN 0.414 nan 8.250 nan 0.000 0.442 258 N N 0.795 119.494 118.700 -0.002 0.000 2.120 258 N HA -0.155 4.579 4.740 -0.011 0.000 0.188 258 N C 1.666 177.205 175.510 0.049 0.000 1.024 258 N CA 1.503 54.552 53.050 -0.003 0.000 0.852 258 N CB -0.492 37.996 38.487 0.002 0.000 1.003 258 N HN 0.315 nan 8.380 nan 0.000 0.424 259 A N 0.997 123.872 122.820 0.091 0.000 1.972 259 A HA -0.091 4.222 4.320 -0.011 0.000 0.219 259 A C 1.963 179.607 177.584 0.100 0.000 1.169 259 A CA 1.319 53.428 52.037 0.121 0.000 0.635 259 A CB -0.262 18.864 19.000 0.210 0.000 0.810 259 A HN 0.263 nan 8.150 nan 0.000 0.446 260 K N -0.972 119.419 120.400 -0.015 0.000 2.459 260 K HA 0.058 4.372 4.320 -0.011 0.000 0.193 260 K C 1.414 178.102 176.600 0.147 0.000 1.030 260 K CA 1.056 57.305 56.287 -0.063 0.000 1.026 260 K CB 0.098 32.318 32.500 -0.467 0.000 0.809 260 K HN 0.418 nan 8.250 nan 0.000 0.504 261 T N -0.491 114.118 114.554 0.092 0.000 3.004 261 T HA -0.059 4.284 4.350 -0.011 0.000 0.243 261 T C 1.244 175.995 174.700 0.085 0.000 1.020 261 T CA 0.511 62.656 62.100 0.076 0.000 1.145 261 T CB -0.216 68.664 68.868 0.020 0.000 0.876 261 T HN 0.204 nan 8.240 nan 0.000 0.449 262 Y N 2.206 122.482 120.300 -0.040 0.000 2.395 262 Y HA 0.211 4.755 4.550 -0.010 0.000 0.293 262 Y C 0.485 176.403 175.900 0.030 0.000 1.123 262 Y CA 0.341 58.411 58.100 -0.048 0.000 1.227 262 Y CB 0.146 38.545 38.460 -0.101 0.000 1.012 262 Y HN 0.061 nan 8.280 nan 0.000 0.552 263 N N 1.476 120.257 118.700 0.135 0.000 2.405 263 N HA 0.121 4.855 4.740 -0.011 0.000 0.299 263 N C -1.023 174.569 175.510 0.136 0.000 1.075 263 N CA -0.463 52.649 53.050 0.103 0.000 0.884 263 N CB 1.275 39.872 38.487 0.182 0.000 1.194 263 N HN 0.241 nan 8.380 nan 0.000 0.491 264 E N 1.469 121.693 120.200 0.040 0.000 2.392 264 E HA 0.137 4.481 4.350 -0.011 0.000 0.264 264 E C -2.105 174.435 176.600 -0.101 0.000 1.024 264 E CA -1.178 55.208 56.400 -0.023 0.000 0.903 264 E CB 0.184 29.847 29.700 -0.062 0.000 0.963 264 E HN 0.250 nan 8.360 nan 0.000 0.432 265 P HA -0.028 nan 4.420 nan 0.000 0.268 265 P C 0.748 177.667 177.300 -0.634 0.000 1.208 265 P CA 0.708 63.118 63.100 -1.150 0.000 0.777 265 P CB 0.573 31.756 31.700 -0.862 0.000 0.875 266 G N 0.742 109.160 108.800 -0.638 0.000 2.304 266 G HA2 -0.285 3.668 3.960 -0.011 0.000 0.252 266 G HA3 -0.285 3.668 3.960 -0.011 0.000 0.252 266 G C 0.507 175.376 174.900 -0.052 0.000 1.014 266 G CA 0.487 45.460 45.100 -0.213 0.000 0.619 266 G HN 0.874 nan 8.290 nan 0.000 0.525 267 S N 0.232 115.917 115.700 -0.024 0.000 2.569 267 S HA 0.365 4.828 4.470 -0.011 0.000 0.274 267 S C 1.235 175.919 174.600 0.140 0.000 1.353 267 S CA 0.859 59.099 58.200 0.066 0.000 1.023 267 S CB 1.405 64.657 63.200 0.087 0.000 0.876 267 S HN 0.311 nan 8.310 nan 0.000 0.540 268 Q N 0.713 120.579 119.800 0.109 0.000 2.167 268 Q HA -0.051 4.282 4.340 -0.011 0.000 0.202 268 Q C 2.135 178.239 176.000 0.172 0.000 0.970 268 Q CA 1.289 57.165 55.803 0.121 0.000 0.855 268 Q CB -0.641 28.147 28.738 0.083 0.000 0.911 268 Q HN 0.730 nan 8.270 nan 0.000 0.438 269 V N 0.491 120.507 119.914 0.170 0.000 2.427 269 V HA -0.226 3.888 4.120 -0.011 0.000 0.248 269 V C 2.028 178.306 176.094 0.306 0.000 1.051 269 V CA 1.585 64.007 62.300 0.204 0.000 1.048 269 V CB -0.758 31.105 31.823 0.067 0.000 0.666 269 V HN 0.258 nan 8.190 nan 0.000 0.456 270 F N 1.034 121.059 119.950 0.125 0.000 2.102 270 F HA -0.179 4.341 4.527 -0.012 0.000 0.298 270 F C 2.439 178.302 175.800 0.105 0.000 1.105 270 F CA 1.887 59.955 58.000 0.113 0.000 1.239 270 F CB -0.097 38.941 39.000 0.064 0.000 0.991 270 F HN -0.008 nan 8.300 nan 0.000 0.474 271 K N -0.116 120.497 120.400 0.355 0.000 2.057 271 K HA -0.187 4.127 4.320 -0.011 0.000 0.207 271 K C 1.657 178.322 176.600 0.108 0.000 1.049 271 K CA 1.696 58.114 56.287 0.219 0.000 0.931 271 K CB -0.337 32.265 32.500 0.170 0.000 0.714 271 K HN 0.225 nan 8.250 nan 0.000 0.440 272 D N 0.616 121.098 120.400 0.136 0.000 2.178 272 D HA -0.105 4.528 4.640 -0.011 0.000 0.201 272 D C 1.795 178.014 176.300 -0.134 0.000 0.980 272 D CA 1.103 55.142 54.000 0.064 0.000 0.842 272 D CB -0.167 40.773 40.800 0.234 0.000 0.948 272 D HN 0.209 nan 8.370 nan 0.000 0.472 273 A N 1.164 123.966 122.820 -0.029 0.000 1.883 273 A HA -0.222 4.091 4.320 -0.011 0.000 0.217 273 A C 2.047 179.504 177.584 -0.212 0.000 1.186 273 A CA 1.484 53.402 52.037 -0.198 0.000 0.624 273 A CB -0.513 18.461 19.000 -0.043 0.000 0.822 273 A HN 0.119 nan 8.150 nan 0.000 0.444 274 N N 0.189 118.802 118.700 -0.145 0.000 2.166 274 N HA -0.085 4.648 4.740 -0.011 0.000 0.186 274 N C 1.977 177.453 175.510 -0.056 0.000 1.019 274 N CA 1.530 54.528 53.050 -0.087 0.000 0.856 274 N CB -0.437 38.029 38.487 -0.034 0.000 0.993 274 N HN 0.444 nan 8.380 nan 0.000 0.426 275 S N 1.001 116.665 115.700 -0.061 0.000 2.368 275 S HA 0.016 4.480 4.470 -0.011 0.000 0.225 275 S C 2.085 176.634 174.600 -0.084 0.000 1.030 275 S CA 0.533 58.704 58.200 -0.049 0.000 0.999 275 S CB -0.118 63.060 63.200 -0.037 0.000 0.844 275 S HN 0.280 nan 8.310 nan 0.000 0.459 276 I N 1.381 121.843 120.570 -0.179 0.000 2.163 276 I HA -0.253 3.910 4.170 -0.011 0.000 0.243 276 I C 2.417 178.465 176.117 -0.116 0.000 1.085 276 I CA 1.294 62.467 61.300 -0.211 0.000 1.347 276 I CB -0.278 37.472 38.000 -0.417 0.000 1.044 276 I HN 0.240 nan 8.210 nan 0.000 0.408 277 K N 0.751 121.098 120.400 -0.090 0.000 2.026 277 K HA -0.199 4.115 4.320 -0.011 0.000 0.208 277 K C 2.155 178.857 176.600 0.170 0.000 1.048 277 K CA 1.411 57.723 56.287 0.041 0.000 0.929 277 K CB -0.127 32.434 32.500 0.101 0.000 0.713 277 K HN 0.262 nan 8.250 nan 0.000 0.439 278 K N 0.523 120.982 120.400 0.100 0.000 2.032 278 K HA -0.115 4.198 4.320 -0.011 0.000 0.209 278 K C 2.095 178.739 176.600 0.074 0.000 1.048 278 K CA 1.102 57.452 56.287 0.105 0.000 0.927 278 K CB -0.088 32.442 32.500 0.050 0.000 0.712 278 K HN 0.066 nan 8.250 nan 0.000 0.441 279 I N 0.608 121.193 120.570 0.025 0.000 2.179 279 I HA -0.266 3.898 4.170 -0.011 0.000 0.242 279 I C 2.268 178.368 176.117 -0.029 0.000 1.088 279 I CA 1.357 62.652 61.300 -0.008 0.000 1.357 279 I CB -0.946 37.038 38.000 -0.027 0.000 1.051 279 I HN 0.087 nan 8.210 nan 0.000 0.409 280 F N 1.348 121.183 119.950 -0.190 0.000 2.069 280 F HA -0.298 4.223 4.527 -0.011 0.000 0.298 280 F C 2.527 178.133 175.800 -0.323 0.000 1.113 280 F CA 1.813 59.622 58.000 -0.319 0.000 1.214 280 F CB -0.633 38.066 39.000 -0.501 0.000 0.978 280 F HN -0.015 nan 8.300 nan 0.000 0.474 281 Y N -0.666 119.646 120.300 0.019 0.000 2.373 281 Y HA -0.167 4.377 4.550 -0.011 0.000 0.293 281 Y C 2.344 178.153 175.900 -0.152 0.000 1.129 281 Y CA 1.398 59.447 58.100 -0.085 0.000 1.226 281 Y CB -0.778 37.713 38.460 0.051 0.000 1.000 281 Y HN 0.220 nan 8.280 nan 0.000 0.549 282 M N 0.551 120.158 119.600 0.012 0.000 2.132 282 M HA -0.134 4.339 4.480 -0.011 0.000 0.263 282 M C 2.102 178.339 176.300 -0.104 0.000 1.065 282 M CA 1.780 57.061 55.300 -0.030 0.000 1.122 282 M CB -0.159 32.434 32.600 -0.012 0.000 1.365 282 M HN -0.069 nan 8.290 nan 0.000 0.411 283 K N 0.267 120.564 120.400 -0.172 0.000 2.057 283 K HA -0.149 4.164 4.320 -0.011 0.000 0.206 283 K C 2.042 178.479 176.600 -0.272 0.000 1.050 283 K CA 1.733 57.896 56.287 -0.207 0.000 0.935 283 K CB -0.383 31.977 32.500 -0.233 0.000 0.715 283 K HN 0.436 nan 8.250 nan 0.000 0.439 284 K N -0.312 119.839 120.400 -0.414 0.000 2.032 284 K HA -0.141 4.172 4.320 -0.011 0.000 0.209 284 K C 1.916 178.360 176.600 -0.260 0.000 1.048 284 K CA 1.483 57.533 56.287 -0.395 0.000 0.927 284 K CB -0.317 31.883 32.500 -0.500 0.000 0.712 284 K HN 0.199 nan 8.250 nan 0.000 0.441 285 A N 1.269 123.949 122.820 -0.233 0.000 1.902 285 A HA -0.199 4.114 4.320 -0.011 0.000 0.217 285 A C 1.862 179.313 177.584 -0.222 0.000 1.181 285 A CA 1.771 53.613 52.037 -0.326 0.000 0.623 285 A CB -0.531 18.335 19.000 -0.224 0.000 0.818 285 A HN 0.499 nan 8.150 nan 0.000 0.443 286 E N -0.306 119.832 120.200 -0.102 0.000 2.058 286 E HA -0.197 4.146 4.350 -0.011 0.000 0.194 286 E C 1.902 178.518 176.600 0.027 0.000 0.997 286 E CA 1.444 57.846 56.400 0.003 0.000 0.801 286 E CB -0.332 29.366 29.700 -0.003 0.000 0.746 286 E HN 0.709 nan 8.360 nan 0.000 0.450 287 I N 1.063 121.599 120.570 -0.057 0.000 2.202 287 I HA -0.254 3.910 4.170 -0.011 0.000 0.242 287 I C 2.205 178.329 176.117 0.011 0.000 1.091 287 I CA 1.293 62.568 61.300 -0.041 0.000 1.368 287 I CB -0.198 37.737 38.000 -0.108 0.000 1.058 287 I HN 0.092 nan 8.210 nan 0.000 0.410 288 E N -0.538 119.635 120.200 -0.045 0.000 2.216 288 E HA -0.150 4.193 4.350 -0.011 0.000 0.192 288 E C 1.626 178.327 176.600 0.169 0.000 0.988 288 E CA 0.854 57.262 56.400 0.014 0.000 0.834 288 E CB 0.001 29.658 29.700 -0.071 0.000 0.772 288 E HN 0.675 nan 8.360 nan 0.000 0.479 289 H N -1.443 117.654 119.070 0.045 0.000 2.648 289 H HA 0.086 4.636 4.556 -0.011 0.000 0.265 289 H C 0.600 175.948 175.328 0.033 0.000 0.961 289 H CA -0.472 55.593 56.048 0.029 0.000 1.185 289 H CB 0.549 30.314 29.762 0.005 0.000 1.449 289 H HN 0.043 nan 8.280 nan 0.000 0.523 290 H N 2.095 121.233 119.070 0.114 0.000 2.815 290 H HA 0.027 4.576 4.556 -0.011 0.000 0.350 290 H C 0.154 175.513 175.328 0.052 0.000 1.080 290 H CA 0.770 56.857 56.048 0.065 0.000 1.433 290 H CB 0.718 30.503 29.762 0.038 0.000 1.432 290 H HN 0.593 nan 8.280 nan 0.000 0.592 291 E N 0.000 120.211 120.200 0.018 0.000 2.725 291 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 291 E CA 0.000 56.431 56.400 0.052 0.000 0.976 291 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 291 E HN 0.000 nan 8.360 nan 0.000 0.440