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 3e2m_1_B DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KWKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKIY VI 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 128 G C 0.000 174.816 174.900 -0.140 0.000 0.946 128 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 129 N N 0.537 119.152 118.700 -0.142 0.000 2.530 129 N HA 0.510 5.251 4.740 0.000 0.000 0.273 129 N C -0.640 174.719 175.510 -0.253 0.000 1.173 129 N CA 0.137 53.072 53.050 -0.190 0.000 0.967 129 N CB 1.895 40.293 38.487 -0.149 0.000 1.109 129 N HN 0.257 nan 8.380 nan 0.000 0.453 130 V N 1.939 121.634 119.914 -0.365 0.000 2.447 130 V HA 0.209 4.329 4.120 0.000 0.000 0.292 130 V C -0.871 175.025 176.094 -0.330 0.000 1.021 130 V CA -0.937 61.127 62.300 -0.393 0.000 0.850 130 V CB 1.691 33.086 31.823 -0.714 0.000 1.005 130 V HN 0.459 nan 8.190 nan 0.000 0.426 131 D N 4.708 124.977 120.400 -0.218 0.000 2.317 131 D HA 0.525 5.165 4.640 0.000 0.000 0.234 131 D C -0.463 175.923 176.300 0.144 0.000 1.112 131 D CA 0.049 53.904 54.000 -0.242 0.000 0.840 131 D CB 2.284 42.732 40.800 -0.587 0.000 1.078 131 D HN 0.433 nan 8.370 nan 0.000 0.486 132 L N 2.474 123.811 121.223 0.190 0.000 2.341 132 L HA 0.500 4.840 4.340 0.000 0.000 0.278 132 L C -1.268 175.740 176.870 0.231 0.000 1.005 132 L CA -0.729 54.251 54.840 0.233 0.000 0.818 132 L CB 1.556 43.728 42.059 0.188 0.000 1.259 132 L HN 0.051 nan 8.230 nan 0.000 0.418 133 V N 5.043 125.006 119.914 0.083 0.000 2.417 133 V HA 0.387 4.507 4.120 0.000 0.000 0.291 133 V C -0.494 175.549 176.094 -0.084 0.000 1.024 133 V CA -0.365 61.893 62.300 -0.071 0.000 0.861 133 V CB 1.464 33.130 31.823 -0.262 0.000 0.985 133 V HN 0.473 nan 8.190 nan 0.000 0.436 134 F N 5.286 125.293 119.950 0.094 0.000 2.411 134 F HA 0.492 5.019 4.527 -0.000 0.000 0.355 134 F C -0.012 175.913 175.800 0.209 0.000 1.117 134 F CA -0.423 57.673 58.000 0.161 0.000 1.139 134 F CB 1.274 40.352 39.000 0.130 0.000 1.120 134 F HN 0.284 nan 8.300 nan 0.000 0.493 135 L N 7.467 128.911 121.223 0.368 0.000 2.301 135 L HA 0.487 4.827 4.340 0.000 0.000 0.278 135 L C -0.988 176.183 176.870 0.502 0.000 1.022 135 L CA -0.755 54.266 54.840 0.301 0.000 0.854 135 L CB -0.225 41.870 42.059 0.060 0.000 1.226 135 L HN 0.401 nan 8.230 nan 0.000 0.429 136 F N 1.207 121.400 119.950 0.405 0.000 2.480 136 F HA 0.576 5.103 4.527 0.001 0.000 0.329 136 F C 0.141 176.073 175.800 0.220 0.000 1.091 136 F CA -1.052 57.157 58.000 0.350 0.000 0.972 136 F CB 0.716 39.802 39.000 0.142 0.000 1.150 136 F HN 0.363 nan 8.300 nan 0.000 0.467 137 D N 2.068 122.530 120.400 0.104 0.000 2.417 137 D HA 0.225 4.865 4.640 0.000 0.000 0.250 137 D C 0.519 176.756 176.300 -0.105 0.000 1.166 137 D CA 0.335 54.016 54.000 -0.533 0.000 0.881 137 D CB 1.606 42.351 40.800 -0.092 0.000 1.164 137 D HN 0.930 nan 8.370 nan 0.000 0.467 138 G N 1.960 110.593 108.800 -0.279 0.000 3.993 138 G HA2 0.126 4.086 3.960 0.000 0.000 0.294 138 G HA3 0.126 4.086 3.960 0.000 0.000 0.294 138 G C 0.459 175.362 174.900 0.004 0.000 1.043 138 G CA -0.027 45.085 45.100 0.020 0.000 0.839 138 G HN 0.498 nan 8.290 nan 0.000 0.516 139 S N -0.827 114.828 115.700 -0.076 0.000 2.589 139 S HA 0.183 4.653 4.470 0.000 0.000 0.265 139 S C 1.681 176.239 174.600 -0.069 0.000 1.342 139 S CA -0.296 57.847 58.200 -0.095 0.000 1.005 139 S CB 1.151 64.292 63.200 -0.098 0.000 0.909 139 S HN 0.150 nan 8.310 nan 0.000 0.555 140 M N 1.665 121.178 119.600 -0.145 0.000 2.213 140 M HA -0.138 4.342 4.480 0.000 0.000 0.263 140 M C 2.182 178.429 176.300 -0.088 0.000 1.062 140 M CA 1.992 57.187 55.300 -0.175 0.000 1.105 140 M CB -0.698 31.819 32.600 -0.139 0.000 1.385 140 M HN 0.994 nan 8.290 nan 0.000 0.417 141 S N 0.484 116.157 115.700 -0.045 0.000 2.419 141 S HA -0.083 4.387 4.470 0.000 0.000 0.235 141 S C 0.825 175.444 174.600 0.031 0.000 1.019 141 S CA 0.464 58.662 58.200 -0.003 0.000 0.982 141 S CB -0.946 62.210 63.200 -0.073 0.000 0.789 141 S HN 0.525 nan 8.310 nan 0.000 0.490 142 L N 2.820 124.075 121.223 0.053 0.000 2.361 142 L HA 0.215 4.555 4.340 0.000 0.000 0.278 142 L C 0.610 177.522 176.870 0.071 0.000 1.113 142 L CA -0.502 54.369 54.840 0.053 0.000 0.849 142 L CB 0.482 42.602 42.059 0.101 0.000 1.155 142 L HN 0.266 nan 8.230 nan 0.000 0.452 143 Q N 4.533 124.314 119.800 -0.032 0.000 2.492 143 Q HA 0.065 4.405 4.340 0.000 0.000 0.238 143 Q C -1.444 174.556 176.000 -0.001 0.000 1.045 143 Q CA -1.454 54.337 55.803 -0.021 0.000 0.934 143 Q CB 0.381 29.088 28.738 -0.051 0.000 1.276 143 Q HN 0.335 nan 8.270 nan 0.000 0.521 144 P HA -0.208 nan 4.420 nan 0.000 0.215 144 P C 0.860 178.169 177.300 0.014 0.000 1.157 144 P CA 1.759 64.889 63.100 0.050 0.000 0.874 144 P CB 0.062 31.782 31.700 0.034 0.000 0.790 145 D N 0.045 120.424 120.400 -0.035 0.000 2.178 145 D HA -0.201 4.439 4.640 0.000 0.000 0.201 145 D C 1.457 177.674 176.300 -0.138 0.000 0.980 145 D CA 1.223 55.187 54.000 -0.061 0.000 0.842 145 D CB -0.596 40.178 40.800 -0.043 0.000 0.948 145 D HN 0.269 nan 8.370 nan 0.000 0.472 146 E N -0.470 119.568 120.200 -0.271 0.000 2.106 146 E HA -0.101 4.249 4.350 0.000 0.000 0.192 146 E C 1.904 178.224 176.600 -0.467 0.000 0.984 146 E CA 0.536 56.528 56.400 -0.680 0.000 0.806 146 E CB -0.307 28.677 29.700 -1.194 0.000 0.750 146 E HN 0.243 nan 8.360 nan 0.000 0.458 147 F N 2.026 121.732 119.950 -0.406 0.000 2.146 147 F HA -0.202 4.326 4.527 0.001 0.000 0.298 147 F C 2.479 178.137 175.800 -0.236 0.000 1.096 147 F CA 1.577 59.372 58.000 -0.341 0.000 1.275 147 F CB -0.059 38.637 39.000 -0.508 0.000 1.008 147 F HN -0.083 nan 8.300 nan 0.000 0.480 148 Q N 0.851 120.547 119.800 -0.174 0.000 2.119 148 Q HA -0.161 4.179 4.340 0.000 0.000 0.201 148 Q C 2.029 177.901 176.000 -0.213 0.000 0.972 148 Q CA 1.789 57.463 55.803 -0.215 0.000 0.847 148 Q CB -0.282 28.396 28.738 -0.100 0.000 0.903 148 Q HN 0.374 nan 8.270 nan 0.000 0.433 149 K N -0.361 119.952 120.400 -0.144 0.000 2.147 149 K HA -0.071 4.249 4.320 0.000 0.000 0.205 149 K C 1.969 178.538 176.600 -0.052 0.000 1.049 149 K CA 1.242 57.494 56.287 -0.059 0.000 0.936 149 K CB -0.113 32.411 32.500 0.041 0.000 0.722 149 K HN 0.274 nan 8.250 nan 0.000 0.446 150 I N 1.049 121.549 120.570 -0.117 0.000 2.202 150 I HA -0.301 3.869 4.170 0.000 0.000 0.242 150 I C 2.107 178.039 176.117 -0.308 0.000 1.091 150 I CA 1.220 62.435 61.300 -0.141 0.000 1.368 150 I CB -0.241 37.672 38.000 -0.146 0.000 1.058 150 I HN 0.112 nan 8.210 nan 0.000 0.410 151 L N 0.149 121.066 121.223 -0.510 0.000 2.012 151 L HA -0.259 4.081 4.340 0.000 0.000 0.210 151 L C 2.198 178.823 176.870 -0.409 0.000 1.073 151 L CA 1.359 55.861 54.840 -0.565 0.000 0.748 151 L CB -0.870 40.852 42.059 -0.561 0.000 0.891 151 L HN 0.277 nan 8.230 nan 0.000 0.431 152 D N -0.247 119.977 120.400 -0.294 0.000 2.149 152 D HA -0.215 4.425 4.640 0.000 0.000 0.198 152 D C 1.895 178.018 176.300 -0.296 0.000 0.990 152 D CA 1.167 55.013 54.000 -0.257 0.000 0.839 152 D CB -0.209 40.489 40.800 -0.170 0.000 0.948 152 D HN 0.200 nan 8.370 nan 0.000 0.460 153 F N 1.062 120.795 119.950 -0.362 0.000 2.075 153 F HA -0.160 4.368 4.527 0.000 0.000 0.297 153 F C 2.360 177.867 175.800 -0.489 0.000 1.113 153 F CA 1.371 59.144 58.000 -0.380 0.000 1.218 153 F CB -0.287 38.586 39.000 -0.213 0.000 0.984 153 F HN -0.148 nan 8.300 nan 0.000 0.472 154 M N 0.005 119.266 119.600 -0.565 0.000 2.159 154 M HA -0.214 4.266 4.480 0.000 0.000 0.263 154 M C 2.064 177.807 176.300 -0.929 0.000 1.063 154 M CA 1.701 56.377 55.300 -1.041 0.000 1.110 154 M CB -0.441 31.470 32.600 -1.149 0.000 1.374 154 M HN 0.067 nan 8.290 nan 0.000 0.411 155 K N 0.193 120.197 120.400 -0.661 0.000 2.062 155 K HA -0.115 4.205 4.320 0.000 0.000 0.205 155 K C 1.516 177.808 176.600 -0.513 0.000 1.051 155 K CA 1.175 57.155 56.287 -0.512 0.000 0.941 155 K CB -0.249 32.020 32.500 -0.386 0.000 0.719 155 K HN 0.261 nan 8.250 nan 0.000 0.440 156 D N 0.968 120.982 120.400 -0.644 0.000 2.126 156 D HA -0.175 4.465 4.640 0.000 0.000 0.190 156 D C 2.033 177.908 176.300 -0.709 0.000 1.001 156 D CA 1.171 54.663 54.000 -0.847 0.000 0.841 156 D CB -0.498 39.353 40.800 -1.582 0.000 0.949 156 D HN -0.062 nan 8.370 nan 0.000 0.446 157 V N 0.945 120.402 119.914 -0.760 0.000 2.237 157 V HA -0.263 3.857 4.120 0.000 0.000 0.245 157 V C 2.609 178.502 176.094 -0.335 0.000 1.046 157 V CA 1.637 63.701 62.300 -0.394 0.000 1.007 157 V CB -0.472 31.131 31.823 -0.367 0.000 0.638 157 V HN 0.194 nan 8.190 nan 0.000 0.445 158 M N -0.712 118.563 119.600 -0.542 0.000 2.149 158 M HA -0.239 4.242 4.480 0.000 0.000 0.261 158 M C 2.248 178.425 176.300 -0.204 0.000 1.064 158 M CA 1.892 56.829 55.300 -0.605 0.000 1.102 158 M CB -0.489 31.710 32.600 -0.667 0.000 1.369 158 M HN 0.264 nan 8.290 nan 0.000 0.408 159 K N -0.047 120.246 120.400 -0.179 0.000 2.057 159 K HA -0.161 4.159 4.320 0.000 0.000 0.206 159 K C 2.030 178.632 176.600 0.003 0.000 1.050 159 K CA 1.059 57.307 56.287 -0.064 0.000 0.935 159 K CB -0.157 32.289 32.500 -0.091 0.000 0.715 159 K HN -0.017 nan 8.250 nan 0.000 0.439 160 K N 1.280 121.687 120.400 0.012 0.000 2.152 160 K HA -0.073 4.247 4.320 0.000 0.000 0.206 160 K C 1.125 177.750 176.600 0.041 0.000 1.048 160 K CA 1.270 57.592 56.287 0.058 0.000 0.933 160 K CB 0.081 32.663 32.500 0.136 0.000 0.721 160 K HN 0.071 nan 8.250 nan 0.000 0.447 161 L N 0.963 122.214 121.223 0.047 0.000 3.017 161 L HA 0.228 4.568 4.340 0.000 0.000 0.255 161 L C -0.053 176.967 176.870 0.251 0.000 1.247 161 L CA -0.526 54.366 54.840 0.087 0.000 1.038 161 L CB 0.343 42.374 42.059 -0.046 0.000 1.380 161 L HN 0.060 nan 8.230 nan 0.000 0.548 162 S N -0.785 115.052 115.700 0.228 0.000 2.579 162 S HA 0.089 4.559 4.470 0.000 0.000 0.275 162 S C 0.875 175.609 174.600 0.223 0.000 1.345 162 S CA -0.406 57.965 58.200 0.285 0.000 1.031 162 S CB 0.489 63.807 63.200 0.197 0.000 0.892 162 S HN 0.507 nan 8.310 nan 0.000 0.529 163 N N 0.025 118.867 118.700 0.235 0.000 2.735 163 N HA -0.155 4.586 4.740 0.000 0.000 0.248 163 N C 0.224 175.832 175.510 0.163 0.000 1.083 163 N CA 1.430 54.582 53.050 0.171 0.000 0.703 163 N CB -2.339 36.218 38.487 0.116 0.000 1.005 163 N HN 1.063 nan 8.380 nan 0.000 0.550 164 T N -5.355 109.323 114.554 0.207 0.000 2.678 164 T HA 0.495 4.845 4.350 0.000 0.000 0.260 164 T C 1.084 175.878 174.700 0.156 0.000 0.932 164 T CA -0.238 61.984 62.100 0.203 0.000 1.043 164 T CB 1.116 70.170 68.868 0.311 0.000 1.413 164 T HN -0.125 nan 8.240 nan 0.000 0.568 165 S N -0.450 115.315 115.700 0.108 0.000 2.603 165 S HA 0.213 4.683 4.470 0.000 0.000 0.220 165 S C -0.380 174.131 174.600 -0.149 0.000 0.967 165 S CA -0.147 58.032 58.200 -0.035 0.000 0.920 165 S CB -0.713 62.425 63.200 -0.103 0.000 0.773 165 S HN 0.510 nan 8.310 nan 0.000 0.529 166 Y N 2.015 122.231 120.300 -0.139 0.000 2.319 166 Y HA 0.444 4.994 4.550 0.000 0.000 0.328 166 Y C 0.604 176.163 175.900 -0.569 0.000 1.133 166 Y CA -0.252 57.611 58.100 -0.396 0.000 1.265 166 Y CB 0.466 38.649 38.460 -0.461 0.000 1.218 166 Y HN 0.075 nan 8.280 nan 0.000 0.508 167 Q N 2.533 121.984 119.800 -0.582 0.000 2.394 167 Q HA 0.588 4.929 4.340 0.000 0.000 0.273 167 Q C -1.880 173.770 176.000 -0.583 0.000 1.089 167 Q CA -0.696 54.821 55.803 -0.477 0.000 0.812 167 Q CB 1.599 30.230 28.738 -0.178 0.000 1.353 167 Q HN 0.641 nan 8.270 nan 0.000 0.438 168 F N 0.569 120.505 119.950 -0.023 0.000 2.577 168 F HA 0.873 5.400 4.527 -0.000 0.000 0.318 168 F C 0.024 175.944 175.800 0.199 0.000 1.065 168 F CA -0.768 57.337 58.000 0.174 0.000 0.929 168 F CB 2.211 41.264 39.000 0.087 0.000 1.237 168 F HN 0.587 nan 8.300 nan 0.000 0.468 169 A N 1.055 123.863 122.820 -0.021 0.000 2.532 169 A HA 0.991 5.311 4.320 0.000 0.000 0.290 169 A C -1.728 175.485 177.584 -0.618 0.000 1.143 169 A CA -0.672 50.952 52.037 -0.689 0.000 0.728 169 A CB 1.604 19.904 19.000 -1.166 0.000 1.317 169 A HN 1.187 nan 8.150 nan 0.000 0.414 170 A N -0.197 122.067 122.820 -0.928 0.000 2.455 170 A HA 0.699 5.019 4.320 0.000 0.000 0.300 170 A C -1.525 176.003 177.584 -0.093 0.000 1.040 170 A CA -0.420 51.442 52.037 -0.290 0.000 0.697 170 A CB 1.531 20.433 19.000 -0.163 0.000 1.265 170 A HN 1.508 nan 8.150 nan 0.000 0.407 171 V N 2.297 122.278 119.914 0.112 0.000 2.577 171 V HA 0.437 4.557 4.120 0.000 0.000 0.303 171 V C -0.166 175.815 176.094 -0.188 0.000 1.042 171 V CA -0.479 61.844 62.300 0.038 0.000 0.872 171 V CB 1.682 33.561 31.823 0.093 0.000 0.998 171 V HN 0.988 nan 8.190 nan 0.000 0.423 172 Q N 4.282 123.828 119.800 -0.424 0.000 2.243 172 Q HA 0.622 4.962 4.340 0.000 0.000 0.252 172 Q C -1.453 174.405 176.000 -0.237 0.000 0.909 172 Q CA -0.559 54.736 55.803 -0.846 0.000 0.922 172 Q CB 1.461 29.744 28.738 -0.758 0.000 1.215 172 Q HN 0.737 nan 8.270 nan 0.000 0.427 173 F N 1.530 121.307 119.950 -0.288 0.000 2.518 173 F HA 0.681 5.208 4.527 -0.000 0.000 0.323 173 F C -0.539 175.238 175.800 -0.038 0.000 1.129 173 F CA -0.611 57.362 58.000 -0.045 0.000 0.920 173 F CB 1.836 40.871 39.000 0.057 0.000 1.160 173 F HN 0.468 nan 8.300 nan 0.000 0.440 174 S N 1.930 117.553 115.700 -0.128 0.000 3.576 174 S HA 0.225 4.695 4.470 0.000 0.000 0.179 174 S C 1.263 175.829 174.600 -0.058 0.000 0.977 174 S CA 0.685 58.776 58.200 -0.183 0.000 1.189 174 S CB 0.372 63.452 63.200 -0.199 0.000 1.443 174 S HN 0.769 nan 8.310 nan 0.000 0.874 175 T N 1.174 115.647 114.554 -0.136 0.000 2.809 175 T HA 0.216 4.566 4.350 0.000 0.000 0.260 175 T C 1.038 175.502 174.700 -0.393 0.000 1.039 175 T CA 1.069 63.075 62.100 -0.158 0.000 1.141 175 T CB -0.195 68.591 68.868 -0.137 0.000 0.869 175 T HN 0.324 nan 8.240 nan 0.000 0.437 176 S N -0.855 114.546 115.700 -0.498 0.000 2.776 176 S HA 0.664 5.134 4.470 0.000 0.000 0.306 176 S C -1.780 172.276 174.600 -0.908 0.000 1.114 176 S CA -0.899 56.763 58.200 -0.897 0.000 0.973 176 S CB 0.530 63.439 63.200 -0.486 0.000 1.250 176 S HN 0.335 nan 8.310 nan 0.000 0.549 177 Y N 0.465 120.598 120.300 -0.278 0.000 2.442 177 Y HA 0.603 5.153 4.550 0.000 0.000 0.344 177 Y C -0.208 175.404 175.900 -0.480 0.000 0.976 177 Y CA -0.905 56.900 58.100 -0.492 0.000 1.040 177 Y CB 1.583 39.454 38.460 -0.982 0.000 1.228 177 Y HN 0.531 nan 8.280 nan 0.000 0.451 178 K N 1.388 121.676 120.400 -0.186 0.000 2.507 178 K HA 0.412 4.732 4.320 0.000 0.000 0.251 178 K C -1.319 175.302 176.600 0.036 0.000 0.943 178 K CA -0.549 55.705 56.287 -0.056 0.000 0.794 178 K CB 1.592 34.076 32.500 -0.027 0.000 1.188 178 K HN 0.719 nan 8.250 nan 0.000 0.428 179 T N 4.377 119.022 114.554 0.152 0.000 2.775 179 T HA 0.041 4.391 4.350 0.000 0.000 0.287 179 T C 0.913 175.669 174.700 0.094 0.000 0.909 179 T CA -0.227 61.950 62.100 0.127 0.000 1.081 179 T CB 0.665 69.615 68.868 0.137 0.000 0.891 179 T HN 0.526 nan 8.240 nan 0.000 0.544 180 E N 2.371 122.626 120.200 0.092 0.000 2.152 180 E HA 0.032 4.382 4.350 0.000 0.000 0.192 180 E C 0.387 177.160 176.600 0.289 0.000 0.983 180 E CA 0.909 57.427 56.400 0.197 0.000 0.818 180 E CB 0.108 29.992 29.700 0.306 0.000 0.758 180 E HN 0.791 nan 8.360 nan 0.000 0.467 181 F N -0.268 119.735 119.950 0.089 0.000 2.703 181 F HA 0.385 4.912 4.527 0.000 0.000 0.308 181 F C -1.433 174.381 175.800 0.024 0.000 1.126 181 F CA -1.648 56.392 58.000 0.066 0.000 0.959 181 F CB 0.907 39.947 39.000 0.066 0.000 1.297 181 F HN -0.268 nan 8.300 nan 0.000 0.441 182 D N 1.260 121.753 120.400 0.154 0.000 2.506 182 D HA 0.394 5.034 4.640 0.000 0.000 0.254 182 D C 0.607 176.985 176.300 0.130 0.000 1.089 182 D CA -0.702 53.250 54.000 -0.081 0.000 1.050 182 D CB 0.462 41.236 40.800 -0.043 0.000 1.221 182 D HN 0.464 nan 8.370 nan 0.000 0.589 183 F N -0.110 119.951 119.950 0.186 0.000 2.091 183 F HA -0.204 4.322 4.527 -0.000 0.000 0.299 183 F C 2.683 178.658 175.800 0.292 0.000 1.103 183 F CA 1.502 59.642 58.000 0.233 0.000 1.228 183 F CB -0.412 38.653 39.000 0.109 0.000 0.984 183 F HN 0.199 nan 8.300 nan 0.000 0.477 184 S N -0.110 115.827 115.700 0.395 0.000 2.374 184 S HA -0.227 4.244 4.470 0.000 0.000 0.227 184 S C 1.548 176.335 174.600 0.312 0.000 1.037 184 S CA 1.690 60.066 58.200 0.294 0.000 1.024 184 S CB -0.428 62.902 63.200 0.217 0.000 0.861 184 S HN 0.364 nan 8.310 nan 0.000 0.456 185 D N -0.085 120.535 120.400 0.367 0.000 2.117 185 D HA -0.074 4.566 4.640 0.000 0.000 0.198 185 D C 1.623 178.182 176.300 0.432 0.000 0.982 185 D CA 0.895 55.145 54.000 0.416 0.000 0.828 185 D CB -0.403 40.654 40.800 0.428 0.000 0.967 185 D HN 0.518 nan 8.370 nan 0.000 0.464 186 Y N 1.520 122.063 120.300 0.404 0.000 2.181 186 Y HA -0.220 4.330 4.550 -0.000 0.000 0.288 186 Y C 2.149 178.222 175.900 0.290 0.000 1.146 186 Y CA 1.197 59.504 58.100 0.345 0.000 1.164 186 Y CB -0.196 38.583 38.460 0.531 0.000 0.982 186 Y HN -0.204 nan 8.280 nan 0.000 0.515 187 V N 0.735 120.847 119.914 0.329 0.000 2.427 187 V HA -0.267 3.853 4.120 0.000 0.000 0.248 187 V C 2.308 178.428 176.094 0.044 0.000 1.051 187 V CA 1.977 64.390 62.300 0.189 0.000 1.048 187 V CB -0.576 31.387 31.823 0.233 0.000 0.666 187 V HN 0.277 nan 8.190 nan 0.000 0.456 188 K N -1.195 119.245 120.400 0.066 0.000 2.148 188 K HA -0.148 4.172 4.320 0.000 0.000 0.204 188 K C 1.824 178.292 176.600 -0.221 0.000 1.050 188 K CA 1.508 57.755 56.287 -0.067 0.000 0.942 188 K CB -0.306 32.166 32.500 -0.047 0.000 0.724 188 K HN 0.629 nan 8.250 nan 0.000 0.446 189 W N 0.541 121.750 121.300 -0.152 0.000 2.780 189 W HA 0.099 4.759 4.660 -0.001 0.000 0.272 189 W C 0.437 176.775 176.519 -0.301 0.000 1.116 189 W CA -0.219 57.004 57.345 -0.204 0.000 1.600 189 W CB 0.223 29.555 29.460 -0.214 0.000 1.086 189 W HN -0.090 nan 8.180 nan 0.000 0.584 190 K N 1.133 121.336 120.400 -0.330 0.000 3.035 190 K HA -0.248 4.072 4.320 0.000 0.000 0.262 190 K C -0.997 175.483 176.600 -0.200 0.000 1.024 190 K CA 1.052 57.016 56.287 -0.539 0.000 0.748 190 K CB -1.441 30.891 32.500 -0.279 0.000 1.247 190 K HN 0.079 nan 8.250 nan 0.000 0.482 191 D N -1.053 119.259 120.400 -0.146 0.000 2.336 191 D HA 0.211 4.851 4.640 0.000 0.000 0.248 191 D C -2.156 174.023 176.300 -0.202 0.000 1.326 191 D CA -2.266 51.685 54.000 -0.081 0.000 0.973 191 D CB 1.543 42.376 40.800 0.056 0.000 1.255 191 D HN -0.229 nan 8.370 nan 0.000 0.558 192 P HA -0.060 nan 4.420 nan 0.000 0.217 192 P C 0.925 178.051 177.300 -0.291 0.000 1.150 192 P CA 0.690 63.631 63.100 -0.265 0.000 0.832 192 P CB 0.550 32.117 31.700 -0.223 0.000 0.787 193 D N -0.468 119.791 120.400 -0.234 0.000 2.084 193 D HA -0.138 4.502 4.640 0.000 0.000 0.194 193 D C 2.024 178.155 176.300 -0.283 0.000 0.990 193 D CA 1.749 55.614 54.000 -0.226 0.000 0.826 193 D CB -0.664 40.036 40.800 -0.167 0.000 0.971 193 D HN 0.045 nan 8.370 nan 0.000 0.453 194 A N 0.747 123.375 122.820 -0.319 0.000 1.902 194 A HA -0.109 4.211 4.320 0.000 0.000 0.217 194 A C 2.446 179.643 177.584 -0.646 0.000 1.181 194 A CA 0.861 52.608 52.037 -0.483 0.000 0.623 194 A CB -0.818 17.862 19.000 -0.532 0.000 0.818 194 A HN 0.201 nan 8.150 nan 0.000 0.443 195 L N -1.072 119.755 121.223 -0.660 0.000 2.191 195 L HA -0.074 4.266 4.340 0.000 0.000 0.212 195 L C 1.672 178.336 176.870 -0.343 0.000 1.103 195 L CA 0.824 55.236 54.840 -0.713 0.000 0.769 195 L CB -0.191 41.177 42.059 -1.152 0.000 0.908 195 L HN 0.334 nan 8.230 nan 0.000 0.438 196 L N -0.419 120.642 121.223 -0.269 0.000 2.769 196 L HA 0.047 4.387 4.340 0.000 0.000 0.240 196 L C 1.936 178.719 176.870 -0.145 0.000 1.163 196 L CA -0.058 54.719 54.840 -0.104 0.000 0.962 196 L CB 0.044 42.021 42.059 -0.137 0.000 1.258 196 L HN 0.209 nan 8.230 nan 0.000 0.513 197 K N -1.453 118.783 120.400 -0.273 0.000 2.432 197 K HA -0.094 4.226 4.320 0.000 0.000 0.196 197 K C 0.997 177.378 176.600 -0.365 0.000 1.038 197 K CA 1.170 57.250 56.287 -0.346 0.000 0.986 197 K CB -0.087 32.142 32.500 -0.451 0.000 0.782 197 K HN 0.369 nan 8.250 nan 0.000 0.485 198 H N 0.030 119.081 119.070 -0.032 0.000 2.586 198 H HA 0.204 4.761 4.556 0.001 0.000 0.273 198 H C -0.475 174.889 175.328 0.060 0.000 0.997 198 H CA -0.510 55.544 56.048 0.009 0.000 1.177 198 H CB 0.723 30.488 29.762 0.005 0.000 1.471 198 H HN -0.104 nan 8.280 nan 0.000 0.538 199 V N 2.951 122.963 119.914 0.164 0.000 2.540 199 V HA -0.034 4.086 4.120 0.000 0.000 0.297 199 V C 0.176 176.406 176.094 0.226 0.000 1.024 199 V CA 0.272 62.712 62.300 0.233 0.000 1.105 199 V CB 0.247 32.230 31.823 0.267 0.000 0.938 199 V HN 0.236 nan 8.190 nan 0.000 0.482 200 K N 3.821 124.347 120.400 0.211 0.000 2.323 200 K HA 0.329 4.649 4.320 0.000 0.000 0.259 200 K C -0.186 176.495 176.600 0.135 0.000 0.947 200 K CA -0.677 55.701 56.287 0.151 0.000 0.819 200 K CB 1.132 33.678 32.500 0.076 0.000 1.109 200 K HN 0.791 nan 8.250 nan 0.000 0.429 201 H N 3.739 122.723 119.070 -0.144 0.000 3.184 201 H HA -0.013 4.543 4.556 0.001 0.000 0.274 201 H C 0.970 176.090 175.328 -0.347 0.000 0.962 201 H CA -0.051 55.654 56.048 -0.572 0.000 1.441 201 H CB 0.468 29.702 29.762 -0.880 0.000 1.518 201 H HN 0.488 nan 8.280 nan 0.000 0.539 202 M N 4.376 123.915 119.600 -0.101 0.000 2.086 202 M HA -0.152 4.328 4.480 0.000 0.000 0.261 202 M C 1.047 177.173 176.300 -0.291 0.000 1.067 202 M CA 1.304 56.503 55.300 -0.168 0.000 1.116 202 M CB 0.098 32.612 32.600 -0.143 0.000 1.348 202 M HN 0.744 nan 8.290 nan 0.000 0.407 203 L N 0.131 121.087 121.223 -0.444 0.000 3.600 203 L HA -0.238 4.103 4.340 0.000 0.000 0.424 203 L C -0.367 176.332 176.870 -0.284 0.000 1.260 203 L CA -0.321 54.201 54.840 -0.529 0.000 0.883 203 L CB -1.816 39.897 42.059 -0.577 0.000 1.895 203 L HN 0.312 nan 8.230 nan 0.000 0.827 204 L N -2.109 118.986 121.223 -0.213 0.000 3.055 204 L HA 0.544 4.884 4.340 0.000 0.000 0.230 204 L C 0.662 177.465 176.870 -0.111 0.000 2.033 204 L CA -1.054 53.697 54.840 -0.148 0.000 2.253 204 L CB 0.310 42.286 42.059 -0.138 0.000 2.286 204 L HN -0.040 nan 8.230 nan 0.000 0.575 205 L N -0.734 120.441 121.223 -0.080 0.000 2.859 205 L HA 0.339 4.679 4.340 0.000 0.000 0.181 205 L C -0.134 176.725 176.870 -0.019 0.000 1.196 205 L CA -0.066 54.753 54.840 -0.035 0.000 1.062 205 L CB 0.242 42.301 42.059 0.000 0.000 1.961 205 L HN 0.445 nan 8.230 nan 0.000 0.507 206 T N -0.012 114.583 114.554 0.069 0.000 3.542 206 T HA 0.219 4.569 4.350 0.000 0.000 0.276 206 T C -0.437 174.452 174.700 0.314 0.000 1.412 206 T CA -0.477 61.727 62.100 0.173 0.000 1.664 206 T CB -0.370 68.589 68.868 0.152 0.000 0.863 206 T HN 0.265 nan 8.240 nan 0.000 0.661 207 N N 1.901 120.824 118.700 0.372 0.000 3.050 207 N HA 0.122 4.862 4.740 0.000 0.000 0.289 207 N C 1.377 177.053 175.510 0.277 0.000 1.209 207 N CA -0.080 53.183 53.050 0.355 0.000 1.154 207 N CB 0.504 39.210 38.487 0.366 0.000 1.444 207 N HN 0.371 nan 8.380 nan 0.000 0.529 208 T N -0.618 113.977 114.554 0.068 0.000 2.788 208 T HA -0.091 4.259 4.350 0.000 0.000 0.268 208 T C 1.498 175.923 174.700 -0.459 0.000 1.044 208 T CA 1.079 62.899 62.100 -0.467 0.000 1.139 208 T CB -0.231 68.138 68.868 -0.832 0.000 0.867 208 T HN 0.338 nan 8.240 nan 0.000 0.454 209 F N 1.656 121.532 119.950 -0.123 0.000 2.051 209 F HA 0.051 4.578 4.527 0.001 0.000 0.296 209 F C 2.872 178.628 175.800 -0.072 0.000 1.122 209 F CA 1.310 59.324 58.000 0.023 0.000 1.201 209 F CB -1.020 38.075 39.000 0.160 0.000 0.978 209 F HN 0.221 nan 8.300 nan 0.000 0.472 210 G N -0.576 108.323 108.800 0.165 0.000 2.469 210 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 210 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 210 G C 1.773 176.334 174.900 -0.564 0.000 1.136 210 G CA 0.974 46.058 45.100 -0.027 0.000 0.759 210 G HN 0.494 nan 8.290 nan 0.000 0.562 211 A N 0.531 122.972 122.820 -0.631 0.000 1.897 211 A HA 0.159 4.479 4.320 0.000 0.000 0.215 211 A C 2.390 179.736 177.584 -0.396 0.000 1.181 211 A CA 1.061 52.651 52.037 -0.745 0.000 0.620 211 A CB -0.269 18.368 19.000 -0.606 0.000 0.821 211 A HN 0.368 nan 8.150 nan 0.000 0.443 212 I N 0.220 120.593 120.570 -0.328 0.000 2.226 212 I HA -0.273 3.897 4.170 0.000 0.000 0.245 212 I C 2.142 178.222 176.117 -0.062 0.000 1.100 212 I CA 1.169 62.365 61.300 -0.172 0.000 1.374 212 I CB -0.431 37.479 38.000 -0.150 0.000 1.057 212 I HN 0.363 nan 8.210 nan 0.000 0.413 213 N N 0.169 118.840 118.700 -0.049 0.000 2.188 213 N HA -0.231 4.509 4.740 0.000 0.000 0.184 213 N C 1.876 177.380 175.510 -0.010 0.000 1.018 213 N CA 1.366 54.415 53.050 -0.001 0.000 0.858 213 N CB -0.320 38.187 38.487 0.033 0.000 0.989 213 N HN 0.414 nan 8.380 nan 0.000 0.426 214 Y N 2.275 122.446 120.300 -0.215 0.000 2.145 214 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 214 Y C 2.337 178.177 175.900 -0.100 0.000 1.145 214 Y CA 1.228 59.218 58.100 -0.184 0.000 1.148 214 Y CB -0.401 37.840 38.460 -0.365 0.000 0.981 214 Y HN -0.245 nan 8.280 nan 0.000 0.507 215 V N 0.867 120.792 119.914 0.018 0.000 2.252 215 V HA -0.419 3.701 4.120 0.000 0.000 0.249 215 V C 2.702 178.808 176.094 0.020 0.000 1.056 215 V CA 2.232 64.510 62.300 -0.036 0.000 1.022 215 V CB -1.725 30.116 31.823 0.029 0.000 0.641 215 V HN 0.604 nan 8.190 nan 0.000 0.445 216 A N 0.309 123.197 122.820 0.113 0.000 1.933 216 A HA -0.206 4.115 4.320 0.000 0.000 0.218 216 A C 2.431 180.075 177.584 0.100 0.000 1.175 216 A CA 2.577 54.730 52.037 0.194 0.000 0.628 216 A CB -0.785 18.273 19.000 0.096 0.000 0.814 216 A HN 0.680 nan 8.150 nan 0.000 0.444 217 T N -3.943 110.605 114.554 -0.009 0.000 3.044 217 T HA 0.107 4.457 4.350 0.000 0.000 0.255 217 T C 1.278 175.917 174.700 -0.101 0.000 1.073 217 T CA 1.027 63.105 62.100 -0.036 0.000 1.125 217 T CB 0.067 68.914 68.868 -0.035 0.000 0.908 217 T HN 0.406 nan 8.240 nan 0.000 0.480 218 E N 0.332 120.375 120.200 -0.262 0.000 2.490 218 E HA 0.271 4.621 4.350 0.000 0.000 0.209 218 E C 1.603 178.005 176.600 -0.329 0.000 0.971 218 E CA 0.202 56.374 56.400 -0.380 0.000 0.988 218 E CB 1.126 30.343 29.700 -0.805 0.000 1.029 218 E HN 0.417 nan 8.360 nan 0.000 0.496 219 V N -0.288 119.465 119.914 -0.269 0.000 2.911 219 V HA 0.126 4.246 4.120 0.000 0.000 0.237 219 V C 0.703 176.736 176.094 -0.103 0.000 1.156 219 V CA 0.256 62.395 62.300 -0.268 0.000 1.180 219 V CB 0.063 31.642 31.823 -0.407 0.000 0.932 219 V HN 0.056 nan 8.190 nan 0.000 0.483 220 F N 3.216 123.220 119.950 0.091 0.000 2.678 220 F HA 0.357 4.884 4.527 -0.000 0.000 0.358 220 F C 0.821 176.679 175.800 0.097 0.000 1.256 220 F CA 0.278 58.391 58.000 0.189 0.000 1.278 220 F CB -0.317 38.744 39.000 0.102 0.000 1.681 220 F HN -0.005 nan 8.300 nan 0.000 0.661 221 R N 1.502 122.154 120.500 0.254 0.000 2.574 221 R HA 0.138 4.478 4.340 0.000 0.000 0.288 221 R C 1.031 177.419 176.300 0.148 0.000 1.004 221 R CA -0.663 55.526 56.100 0.149 0.000 0.895 221 R CB 1.678 32.029 30.300 0.085 0.000 1.191 221 R HN 0.532 nan 8.270 nan 0.000 0.444 222 E N 1.978 122.237 120.200 0.098 0.000 2.209 222 E HA -0.273 4.078 4.350 0.000 0.000 0.196 222 E C 0.983 177.634 176.600 0.085 0.000 0.993 222 E CA 1.106 57.553 56.400 0.077 0.000 0.819 222 E CB 0.153 29.880 29.700 0.044 0.000 0.745 222 E HN 0.548 nan 8.360 nan 0.000 0.477 223 E N 0.954 121.201 120.200 0.077 0.000 2.265 223 E HA -0.099 4.251 4.350 0.000 0.000 0.196 223 E C 1.393 178.048 176.600 0.090 0.000 0.996 223 E CA 0.648 57.090 56.400 0.071 0.000 0.832 223 E CB 0.124 29.856 29.700 0.054 0.000 0.756 223 E HN 0.428 nan 8.360 nan 0.000 0.491 224 L N -0.599 120.696 121.223 0.119 0.000 2.928 224 L HA 0.266 4.606 4.340 0.000 0.000 0.246 224 L C 1.075 178.094 176.870 0.248 0.000 1.239 224 L CA 0.319 55.249 54.840 0.149 0.000 1.035 224 L CB 0.476 42.596 42.059 0.101 0.000 1.360 224 L HN 0.180 nan 8.230 nan 0.000 0.529 225 G N 0.189 109.118 108.800 0.215 0.000 2.175 225 G HA2 -0.262 3.699 3.960 0.000 0.000 0.244 225 G HA3 -0.262 3.699 3.960 0.000 0.000 0.244 225 G C 0.464 175.459 174.900 0.158 0.000 0.982 225 G CA 0.015 45.251 45.100 0.226 0.000 0.641 225 G HN 0.513 nan 8.290 nan 0.000 0.527 226 A N 0.056 122.968 122.820 0.154 0.000 2.445 226 A HA 0.695 5.015 4.320 0.000 0.000 0.242 226 A C 0.707 178.226 177.584 -0.108 0.000 1.075 226 A CA 0.220 52.177 52.037 -0.133 0.000 0.777 226 A CB 0.267 19.315 19.000 0.080 0.000 1.013 226 A HN 0.506 nan 8.150 nan 0.000 0.493 227 R N 2.571 122.954 120.500 -0.196 0.000 2.229 227 R HA 0.292 4.633 4.340 0.000 0.000 0.332 227 R C -2.052 174.193 176.300 -0.092 0.000 0.989 227 R CA -1.609 54.420 56.100 -0.119 0.000 0.842 227 R CB 1.028 31.245 30.300 -0.138 0.000 1.119 227 R HN 0.488 nan 8.270 nan 0.000 0.456 228 P HA -0.254 nan 4.420 nan 0.000 0.216 228 P C 0.652 177.913 177.300 -0.065 0.000 1.157 228 P CA 1.461 64.533 63.100 -0.047 0.000 0.880 228 P CB 0.181 31.862 31.700 -0.031 0.000 0.791 229 D N -0.202 120.159 120.400 -0.065 0.000 2.271 229 D HA -0.103 4.538 4.640 0.000 0.000 0.207 229 D C 0.662 176.907 176.300 -0.093 0.000 0.983 229 D CA 0.789 54.746 54.000 -0.072 0.000 0.878 229 D CB -1.007 39.757 40.800 -0.060 0.000 0.920 229 D HN 0.162 nan 8.370 nan 0.000 0.479 230 A N -0.193 122.558 122.820 -0.115 0.000 2.351 230 A HA 0.443 4.763 4.320 0.000 0.000 0.257 230 A C 0.431 177.932 177.584 -0.139 0.000 1.087 230 A CA -0.370 51.583 52.037 -0.140 0.000 0.798 230 A CB 0.220 19.114 19.000 -0.177 0.000 1.033 230 A HN 0.161 nan 8.150 nan 0.000 0.488 231 T N 2.614 117.085 114.554 -0.138 0.000 2.853 231 T HA 0.190 4.540 4.350 0.000 0.000 0.298 231 T C 0.143 174.768 174.700 -0.124 0.000 0.978 231 T CA 0.503 62.528 62.100 -0.125 0.000 1.152 231 T CB -0.036 68.771 68.868 -0.101 0.000 0.914 231 T HN 0.513 nan 8.240 nan 0.000 0.539 232 K N 2.536 122.834 120.400 -0.170 0.000 2.227 232 K HA 0.559 4.879 4.320 0.000 0.000 0.280 232 K C -0.856 175.705 176.600 -0.064 0.000 1.041 232 K CA -0.600 55.550 56.287 -0.229 0.000 0.905 232 K CB 1.260 33.325 32.500 -0.724 0.000 1.068 232 K HN 0.284 nan 8.250 nan 0.000 0.470 233 V N 4.266 124.278 119.914 0.165 0.000 2.588 233 V HA 0.356 4.476 4.120 0.000 0.000 0.304 233 V C -1.195 175.094 176.094 0.324 0.000 1.042 233 V CA -1.025 61.409 62.300 0.223 0.000 0.877 233 V CB 1.704 33.670 31.823 0.238 0.000 0.996 233 V HN 0.521 nan 8.190 nan 0.000 0.425 234 L N 6.185 127.565 121.223 0.262 0.000 2.333 234 L HA 0.666 5.006 4.340 0.000 0.000 0.280 234 L C -0.853 176.138 176.870 0.202 0.000 1.004 234 L CA -0.145 54.828 54.840 0.222 0.000 0.820 234 L CB 1.427 43.607 42.059 0.200 0.000 1.247 234 L HN 0.441 nan 8.230 nan 0.000 0.416 235 I N 6.808 127.446 120.570 0.114 0.000 2.330 235 I HA 0.349 4.520 4.170 0.000 0.000 0.289 235 I C -0.127 176.105 176.117 0.192 0.000 1.001 235 I CA -0.371 61.026 61.300 0.161 0.000 1.193 235 I CB 1.166 39.201 38.000 0.058 0.000 1.345 235 I HN 0.527 nan 8.210 nan 0.000 0.461 236 I N 7.100 127.778 120.570 0.180 0.000 2.331 236 I HA 0.399 4.569 4.170 0.000 0.000 0.292 236 I C 0.030 176.270 176.117 0.204 0.000 0.998 236 I CA -0.262 61.125 61.300 0.145 0.000 1.267 236 I CB 1.227 39.227 38.000 0.001 0.000 1.386 236 I HN 0.313 nan 8.210 nan 0.000 0.476 237 I N 5.415 126.164 120.570 0.298 0.000 2.382 237 I HA 0.445 4.615 4.170 0.000 0.000 0.286 237 I C -0.105 176.221 176.117 0.348 0.000 1.002 237 I CA -0.230 61.236 61.300 0.277 0.000 1.135 237 I CB 1.879 40.053 38.000 0.291 0.000 1.288 237 I HN 0.508 nan 8.210 nan 0.000 0.448 238 T N 2.780 117.502 114.554 0.279 0.000 2.864 238 T HA 0.298 4.648 4.350 0.000 0.000 0.299 238 T C -0.528 174.410 174.700 0.395 0.000 1.166 238 T CA -0.465 61.846 62.100 0.351 0.000 1.007 238 T CB 1.684 70.799 68.868 0.412 0.000 1.219 238 T HN 0.774 nan 8.240 nan 0.000 0.506 239 D N 0.443 121.082 120.400 0.398 0.000 2.503 239 D HA 0.308 4.948 4.640 0.000 0.000 0.218 239 D C 0.506 176.834 176.300 0.046 0.000 1.183 239 D CA -0.210 54.032 54.000 0.403 0.000 0.827 239 D CB 0.325 41.372 40.800 0.413 0.000 1.034 239 D HN 0.699 nan 8.370 nan 0.000 0.510 240 G N -0.358 108.528 108.800 0.143 0.000 2.690 240 G HA2 0.428 4.388 3.960 0.000 0.000 0.291 240 G HA3 0.428 4.388 3.960 0.000 0.000 0.291 240 G C -1.055 173.970 174.900 0.208 0.000 1.403 240 G CA -0.769 44.263 45.100 -0.114 0.000 0.864 240 G HN -0.005 nan 8.290 nan 0.000 0.480 241 E N -0.084 120.180 120.200 0.108 0.000 2.383 241 E HA 0.432 4.782 4.350 0.000 0.000 0.264 241 E C 0.715 177.459 176.600 0.239 0.000 1.050 241 E CA -0.154 56.401 56.400 0.260 0.000 0.896 241 E CB 1.267 31.089 29.700 0.203 0.000 0.982 241 E HN 0.656 nan 8.360 nan 0.000 0.424 242 A N 1.637 124.640 122.820 0.304 0.000 2.531 242 A HA 0.022 4.342 4.320 0.000 0.000 0.236 242 A C 1.068 178.810 177.584 0.263 0.000 1.062 242 A CA 0.277 52.487 52.037 0.287 0.000 0.760 242 A CB 0.060 19.300 19.000 0.400 0.000 0.995 242 A HN 0.760 nan 8.150 nan 0.000 0.501 243 T N -1.190 113.499 114.554 0.225 0.000 3.060 243 T HA 0.156 4.506 4.350 0.000 0.000 0.249 243 T C 0.303 175.112 174.700 0.182 0.000 1.079 243 T CA 0.512 62.716 62.100 0.175 0.000 1.013 243 T CB -0.348 68.593 68.868 0.122 0.000 0.975 243 T HN 0.781 nan 8.240 nan 0.000 0.518 244 D N 1.759 122.310 120.400 0.252 0.000 2.595 244 D HA 0.657 5.297 4.640 0.000 0.000 0.268 244 D C 0.045 176.480 176.300 0.226 0.000 1.181 244 D CA -0.669 53.463 54.000 0.220 0.000 1.085 244 D CB 1.103 42.041 40.800 0.230 0.000 1.186 244 D HN 0.336 nan 8.370 nan 0.000 0.621 245 S N -3.344 112.355 115.700 -0.002 0.000 2.880 245 S HA 0.865 5.335 4.470 0.000 0.000 0.308 245 S C 0.375 174.484 174.600 -0.819 0.000 1.195 245 S CA -0.284 57.622 58.200 -0.490 0.000 0.866 245 S CB 1.324 64.356 63.200 -0.280 0.000 1.254 245 S HN 1.468 nan 8.310 nan 0.000 0.571 246 G N 0.935 109.122 108.800 -1.022 0.000 2.317 246 G HA2 0.230 4.190 3.960 0.000 0.000 0.196 246 G HA3 0.230 4.190 3.960 0.000 0.000 0.196 246 G C -1.334 173.251 174.900 -0.525 0.000 1.255 246 G CA 0.048 44.799 45.100 -0.582 0.000 1.243 246 G HN 1.764 nan 8.290 nan 0.000 0.535 247 N N -1.123 117.545 118.700 -0.053 0.000 2.732 247 N HA 0.653 5.393 4.740 0.000 0.000 0.259 247 N C -0.000 175.725 175.510 0.359 0.000 1.402 247 N CA -0.388 52.800 53.050 0.230 0.000 0.829 247 N CB 1.520 40.060 38.487 0.088 0.000 1.495 247 N HN 1.441 nan 8.380 nan 0.000 0.511 248 I N -3.811 116.926 120.570 0.280 0.000 3.569 248 I HA 0.509 4.679 4.170 0.000 0.000 0.334 248 I C -0.383 175.783 176.117 0.081 0.000 1.570 248 I CA -0.428 60.978 61.300 0.178 0.000 1.082 248 I CB 0.285 38.372 38.000 0.146 0.000 1.323 248 I HN 0.246 nan 8.210 nan 0.000 0.489 249 D N 2.767 123.209 120.400 0.070 0.000 2.158 249 D HA -0.189 4.452 4.640 0.000 0.000 0.197 249 D C 2.335 178.641 176.300 0.010 0.000 0.995 249 D CA 1.907 55.924 54.000 0.028 0.000 0.846 249 D CB 0.141 40.956 40.800 0.025 0.000 0.941 249 D HN 0.600 nan 8.370 nan 0.000 0.456 250 A N 0.227 123.060 122.820 0.021 0.000 2.131 250 A HA 0.016 4.336 4.320 0.000 0.000 0.220 250 A C 1.927 179.505 177.584 -0.010 0.000 1.158 250 A CA 1.758 53.800 52.037 0.008 0.000 0.665 250 A CB -0.225 18.788 19.000 0.022 0.000 0.795 250 A HN 0.220 nan 8.150 nan 0.000 0.460 251 A N -1.577 121.236 122.820 -0.012 0.000 2.535 251 A HA 0.420 4.740 4.320 0.000 0.000 0.273 251 A C 1.408 178.946 177.584 -0.077 0.000 1.267 251 A CA 0.454 52.467 52.037 -0.041 0.000 0.940 251 A CB -0.103 18.891 19.000 -0.010 0.000 1.101 251 A HN 0.249 nan 8.150 nan 0.000 0.521 252 K N 0.560 120.918 120.400 -0.069 0.000 2.280 252 K HA -0.127 4.193 4.320 0.000 0.000 0.202 252 K C 0.952 177.482 176.600 -0.117 0.000 1.047 252 K CA 1.550 57.786 56.287 -0.085 0.000 0.942 252 K CB -0.102 32.361 32.500 -0.063 0.000 0.739 252 K HN 0.421 nan 8.250 nan 0.000 0.457 253 D N -0.692 119.629 120.400 -0.132 0.000 2.328 253 D HA 0.123 4.763 4.640 0.000 0.000 0.221 253 D C -0.631 175.540 176.300 -0.214 0.000 1.072 253 D CA 0.078 53.983 54.000 -0.158 0.000 0.850 253 D CB 0.256 40.965 40.800 -0.152 0.000 0.922 253 D HN 0.116 nan 8.370 nan 0.000 0.516 254 I N 1.118 121.558 120.570 -0.217 0.000 2.433 254 I HA 0.283 4.453 4.170 0.000 0.000 0.292 254 I C 0.039 176.040 176.117 -0.194 0.000 1.001 254 I CA -1.013 60.142 61.300 -0.243 0.000 1.119 254 I CB 2.249 40.099 38.000 -0.250 0.000 1.289 254 I HN -0.183 nan 8.210 nan 0.000 0.438 255 I N 6.382 126.853 120.570 -0.164 0.000 2.505 255 I HA 0.128 4.299 4.170 0.000 0.000 0.287 255 I C 0.195 176.226 176.117 -0.144 0.000 1.104 255 I CA 0.294 61.471 61.300 -0.204 0.000 1.387 255 I CB -0.021 37.947 38.000 -0.053 0.000 1.404 255 I HN 0.472 nan 8.210 nan 0.000 0.528 256 R N 6.110 126.419 120.500 -0.319 0.000 2.439 256 R HA 0.507 4.847 4.340 0.000 0.000 0.310 256 R C -1.494 174.708 176.300 -0.163 0.000 0.955 256 R CA -0.708 55.310 56.100 -0.136 0.000 0.853 256 R CB 1.557 31.792 30.300 -0.109 0.000 1.171 256 R HN 0.383 nan 8.270 nan 0.000 0.449 257 Y N 2.401 122.779 120.300 0.130 0.000 2.387 257 Y HA 0.535 5.086 4.550 0.001 0.000 0.336 257 Y C 0.085 176.057 175.900 0.121 0.000 1.067 257 Y CA -0.931 57.288 58.100 0.198 0.000 1.114 257 Y CB 1.739 40.328 38.460 0.216 0.000 1.208 257 Y HN 0.426 nan 8.280 nan 0.000 0.458 258 I N 4.131 124.852 120.570 0.253 0.000 2.533 258 I HA 0.495 4.665 4.170 0.000 0.000 0.290 258 I C -1.538 174.632 176.117 0.090 0.000 1.056 258 I CA -0.736 60.652 61.300 0.146 0.000 1.057 258 I CB 1.114 39.176 38.000 0.103 0.000 1.240 258 I HN 0.547 nan 8.210 nan 0.000 0.423 259 I N 7.383 127.986 120.570 0.056 0.000 2.328 259 I HA 0.410 4.580 4.170 0.000 0.000 0.287 259 I C 0.493 176.550 176.117 -0.099 0.000 1.012 259 I CA -0.397 60.886 61.300 -0.029 0.000 1.195 259 I CB 1.428 39.404 38.000 -0.039 0.000 1.350 259 I HN 0.636 nan 8.210 nan 0.000 0.464 260 G N 7.607 116.248 108.800 -0.265 0.000 2.347 260 G HA2 0.723 4.683 3.960 0.000 0.000 0.314 260 G HA3 0.723 4.683 3.960 0.000 0.000 0.314 260 G C -0.664 174.074 174.900 -0.271 0.000 1.126 260 G CA -0.337 44.422 45.100 -0.569 0.000 0.929 260 G HN 0.500 nan 8.290 nan 0.000 0.441 261 I N 2.150 122.730 120.570 0.016 0.000 2.436 261 I HA 0.725 4.896 4.170 0.000 0.000 0.289 261 I C 0.696 176.812 176.117 -0.002 0.000 1.010 261 I CA -0.110 61.081 61.300 -0.180 0.000 1.098 261 I CB 1.852 39.436 38.000 -0.694 0.000 1.266 261 I HN 0.926 nan 8.210 nan 0.000 0.434 262 G N 4.999 113.791 108.800 -0.014 0.000 2.549 262 G HA2 -0.162 3.798 3.960 0.000 0.000 0.404 262 G HA3 -0.162 3.798 3.960 0.000 0.000 0.404 262 G C 0.185 175.184 174.900 0.165 0.000 1.292 262 G CA -0.576 44.570 45.100 0.077 0.000 0.935 262 G HN 0.596 nan 8.290 nan 0.000 0.512 263 K N -0.427 120.052 120.400 0.131 0.000 2.280 263 K HA -0.067 4.253 4.320 0.000 0.000 0.202 263 K C 1.785 178.353 176.600 -0.053 0.000 1.047 263 K CA 1.282 57.593 56.287 0.039 0.000 0.942 263 K CB -0.165 32.333 32.500 -0.002 0.000 0.739 263 K HN 0.584 nan 8.250 nan 0.000 0.457 264 H N -0.861 118.118 119.070 -0.151 0.000 2.518 264 H HA -0.064 4.492 4.556 0.000 0.000 0.289 264 H C 0.565 175.598 175.328 -0.491 0.000 1.051 264 H CA 0.949 56.773 56.048 -0.374 0.000 1.280 264 H CB 0.087 29.500 29.762 -0.581 0.000 1.380 264 H HN 0.166 nan 8.280 nan 0.000 0.566 265 F N 0.510 120.543 119.950 0.138 0.000 2.850 265 F HA 0.133 4.660 4.527 0.000 0.000 0.306 265 F C 2.022 177.853 175.800 0.052 0.000 1.162 265 F CA -0.310 57.744 58.000 0.090 0.000 1.327 265 F CB 0.387 39.436 39.000 0.082 0.000 0.953 265 F HN 0.032 nan 8.300 nan 0.000 0.507 266 Q N 0.936 120.815 119.800 0.132 0.000 2.119 266 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 266 Q C 0.925 176.974 176.000 0.081 0.000 0.972 266 Q CA 1.444 57.297 55.803 0.084 0.000 0.847 266 Q CB 0.117 28.873 28.738 0.030 0.000 0.903 266 Q HN 0.398 nan 8.270 nan 0.000 0.433 267 T N -2.341 112.262 114.554 0.082 0.000 2.918 267 T HA 0.202 4.553 4.350 0.000 0.000 0.283 267 T C 0.596 175.345 174.700 0.080 0.000 1.001 267 T CA -0.648 61.491 62.100 0.065 0.000 1.041 267 T CB 1.649 70.544 68.868 0.046 0.000 1.028 267 T HN 0.198 nan 8.240 nan 0.000 0.511 268 K N 0.655 121.088 120.400 0.054 0.000 2.032 268 K HA -0.214 4.106 4.320 0.000 0.000 0.209 268 K C 1.886 178.502 176.600 0.026 0.000 1.048 268 K CA 1.948 58.259 56.287 0.041 0.000 0.927 268 K CB -0.242 32.273 32.500 0.026 0.000 0.712 268 K HN 0.715 nan 8.250 nan 0.000 0.441 269 E N 0.585 120.801 120.200 0.026 0.000 2.070 269 E HA -0.208 4.142 4.350 0.000 0.000 0.197 269 E C 2.064 178.697 176.600 0.056 0.000 1.004 269 E CA 1.936 58.348 56.400 0.020 0.000 0.805 269 E CB -0.257 29.458 29.700 0.024 0.000 0.744 269 E HN 0.506 nan 8.360 nan 0.000 0.451 270 S N 0.618 116.382 115.700 0.108 0.000 2.370 270 S HA -0.300 4.170 4.470 0.000 0.000 0.226 270 S C 1.984 176.766 174.600 0.303 0.000 1.033 270 S CA 1.385 59.711 58.200 0.210 0.000 1.011 270 S CB -0.419 62.908 63.200 0.211 0.000 0.852 270 S HN 0.264 nan 8.310 nan 0.000 0.457 271 Q N 0.645 120.572 119.800 0.212 0.000 2.167 271 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 271 Q C 2.219 178.204 176.000 -0.025 0.000 0.970 271 Q CA 1.460 57.343 55.803 0.133 0.000 0.855 271 Q CB -0.241 28.564 28.738 0.112 0.000 0.911 271 Q HN 0.686 nan 8.270 nan 0.000 0.438 272 E N 0.500 120.594 120.200 -0.177 0.000 2.150 272 E HA -0.149 4.201 4.350 0.000 0.000 0.193 272 E C 1.903 178.316 176.600 -0.310 0.000 0.985 272 E CA 1.752 57.830 56.400 -0.538 0.000 0.814 272 E CB -0.207 29.299 29.700 -0.323 0.000 0.752 272 E HN 0.429 nan 8.360 nan 0.000 0.466 273 T N -1.253 113.269 114.554 -0.053 0.000 2.881 273 T HA -0.105 4.245 4.350 0.000 0.000 0.270 273 T C 1.815 176.544 174.700 0.049 0.000 1.068 273 T CA 1.091 63.208 62.100 0.028 0.000 1.131 273 T CB -0.340 68.617 68.868 0.149 0.000 0.871 273 T HN 0.198 nan 8.240 nan 0.000 0.479 274 L N -0.187 121.123 121.223 0.145 0.000 2.478 274 L HA 0.090 4.430 4.340 0.000 0.000 0.223 274 L C 2.614 179.617 176.870 0.222 0.000 1.140 274 L CA 0.835 55.826 54.840 0.252 0.000 0.842 274 L CB -0.686 41.466 42.059 0.155 0.000 0.953 274 L HN 0.482 nan 8.230 nan 0.000 0.452 275 H N 0.879 119.918 119.070 -0.051 0.000 2.395 275 H HA -0.139 4.417 4.556 0.000 0.000 0.299 275 H C 2.072 177.312 175.328 -0.146 0.000 1.070 275 H CA 1.191 57.201 56.048 -0.063 0.000 1.356 275 H CB 0.256 29.992 29.762 -0.044 0.000 1.401 275 H HN 0.384 nan 8.280 nan 0.000 0.524 276 K N 0.776 121.072 120.400 -0.173 0.000 2.362 276 K HA -0.095 4.226 4.320 0.000 0.000 0.200 276 K C 0.968 177.305 176.600 -0.437 0.000 1.046 276 K CA 1.306 57.395 56.287 -0.330 0.000 0.952 276 K CB -0.112 32.140 32.500 -0.413 0.000 0.753 276 K HN 0.139 nan 8.250 nan 0.000 0.466 277 F N 1.556 121.437 119.950 -0.116 0.000 2.569 277 F HA 0.284 4.812 4.527 0.000 0.000 0.295 277 F C 1.330 177.047 175.800 -0.138 0.000 1.115 277 F CA -0.245 57.648 58.000 -0.179 0.000 1.450 277 F CB -0.123 38.749 39.000 -0.215 0.000 1.107 277 F HN 0.053 nan 8.300 nan 0.000 0.563 278 A N -0.389 122.447 122.820 0.027 0.000 2.294 278 A HA 0.628 4.948 4.320 0.000 0.000 0.330 278 A C 0.512 177.969 177.584 -0.212 0.000 1.133 278 A CA -0.516 51.481 52.037 -0.066 0.000 0.836 278 A CB 0.304 19.303 19.000 -0.002 0.000 1.190 278 A HN 0.050 nan 8.150 nan 0.000 0.492 279 S N 0.009 115.424 115.700 -0.474 0.000 2.598 279 S HA 0.238 4.708 4.470 0.000 0.000 0.256 279 S C 0.060 174.371 174.600 -0.482 0.000 1.350 279 S CA -0.080 57.673 58.200 -0.745 0.000 0.984 279 S CB 0.214 62.502 63.200 -1.520 0.000 0.930 279 S HN 0.567 nan 8.310 nan 0.000 0.577 280 K N 1.638 121.852 120.400 -0.311 0.000 2.259 280 K HA 0.485 4.805 4.320 0.000 0.000 0.252 280 K C -2.608 174.149 176.600 0.260 0.000 0.936 280 K CA -1.899 54.400 56.287 0.021 0.000 0.810 280 K CB 1.240 33.721 32.500 -0.032 0.000 1.143 280 K HN 0.384 nan 8.250 nan 0.000 0.427 281 P HA 0.123 nan 4.420 nan 0.000 0.279 281 P C 0.011 177.359 177.300 0.081 0.000 1.252 281 P CA -0.333 62.824 63.100 0.095 0.000 0.811 281 P CB 1.278 32.998 31.700 0.033 0.000 1.035 282 A N 2.108 124.869 122.820 -0.098 0.000 1.986 282 A HA -0.210 4.110 4.320 0.000 0.000 0.220 282 A C 2.226 179.730 177.584 -0.133 0.000 1.171 282 A CA 2.427 54.307 52.037 -0.262 0.000 0.640 282 A CB -1.758 16.761 19.000 -0.802 0.000 0.811 282 A HN 0.699 nan 8.150 nan 0.000 0.451 283 S N -0.493 115.156 115.700 -0.085 0.000 2.402 283 S HA -0.244 4.226 4.470 0.000 0.000 0.233 283 S C 1.791 176.331 174.600 -0.099 0.000 1.030 283 S CA 1.654 59.816 58.200 -0.063 0.000 1.003 283 S CB -0.282 62.894 63.200 -0.040 0.000 0.813 283 S HN 0.772 nan 8.310 nan 0.000 0.477 284 E N -0.244 119.848 120.200 -0.180 0.000 2.162 284 E HA 0.130 4.480 4.350 0.000 0.000 0.193 284 E C 0.993 177.330 176.600 -0.438 0.000 0.953 284 E CA 0.341 56.504 56.400 -0.395 0.000 0.849 284 E CB 0.038 29.311 29.700 -0.712 0.000 0.810 284 E HN 0.660 nan 8.360 nan 0.000 0.470 285 F N 0.397 120.306 119.950 -0.068 0.000 2.721 285 F HA 0.241 4.768 4.527 0.001 0.000 0.301 285 F C 0.151 175.942 175.800 -0.016 0.000 1.096 285 F CA -0.344 57.583 58.000 -0.122 0.000 1.308 285 F CB 1.267 40.049 39.000 -0.363 0.000 1.086 285 F HN -0.196 nan 8.300 nan 0.000 0.587 286 V N 1.708 121.665 119.914 0.071 0.000 2.384 286 V HA 0.377 4.497 4.120 0.000 0.000 0.287 286 V C -0.235 175.870 176.094 0.019 0.000 1.020 286 V CA -0.808 61.507 62.300 0.025 0.000 0.850 286 V CB 1.553 33.327 31.823 -0.082 0.000 0.987 286 V HN -0.115 nan 8.190 nan 0.000 0.436 287 K N 5.021 125.431 120.400 0.017 0.000 2.450 287 K HA 0.529 4.849 4.320 0.000 0.000 0.257 287 K C -1.226 175.334 176.600 -0.067 0.000 0.953 287 K CA -0.590 55.690 56.287 -0.012 0.000 0.844 287 K CB 1.790 34.291 32.500 0.002 0.000 1.103 287 K HN 0.430 nan 8.250 nan 0.000 0.429 288 I N 5.924 126.458 120.570 -0.059 0.000 2.307 288 I HA 0.311 4.481 4.170 0.000 0.000 0.289 288 I C 0.237 176.317 176.117 -0.062 0.000 1.021 288 I CA -0.646 60.605 61.300 -0.081 0.000 1.224 288 I CB 0.631 38.612 38.000 -0.031 0.000 1.376 288 I HN 0.335 nan 8.210 nan 0.000 0.470 289 L N 5.940 127.104 121.223 -0.097 0.000 2.309 289 L HA 0.346 4.686 4.340 0.000 0.000 0.282 289 L C 0.746 177.563 176.870 -0.089 0.000 1.036 289 L CA -0.484 54.292 54.840 -0.107 0.000 0.806 289 L CB 1.723 43.673 42.059 -0.182 0.000 1.220 289 L HN 0.461 nan 8.230 nan 0.000 0.429 290 D N -0.093 120.273 120.400 -0.057 0.000 2.234 290 D HA -0.042 4.598 4.640 0.000 0.000 0.205 290 D C 0.611 176.883 176.300 -0.046 0.000 0.962 290 D CA 0.982 54.968 54.000 -0.023 0.000 0.855 290 D CB 0.396 41.197 40.800 0.002 0.000 0.951 290 D HN 0.698 nan 8.370 nan 0.000 0.500 291 T N -4.058 110.439 114.554 -0.095 0.000 2.787 291 T HA 0.340 4.691 4.350 0.000 0.000 0.297 291 T C 0.019 174.605 174.700 -0.190 0.000 1.221 291 T CA -0.822 61.234 62.100 -0.073 0.000 1.006 291 T CB 0.494 69.386 68.868 0.039 0.000 1.328 291 T HN -0.180 nan 8.240 nan 0.000 0.509 292 F N 0.264 120.226 119.950 0.020 0.000 2.615 292 F HA 0.222 4.748 4.527 -0.000 0.000 0.297 292 F C 2.564 178.355 175.800 -0.014 0.000 1.124 292 F CA 0.094 58.091 58.000 -0.005 0.000 1.451 292 F CB -0.117 38.886 39.000 0.005 0.000 1.103 292 F HN 0.532 nan 8.300 nan 0.000 0.569 293 E N 0.713 121.001 120.200 0.146 0.000 2.153 293 E HA -0.143 4.207 4.350 0.000 0.000 0.194 293 E C 1.979 178.607 176.600 0.047 0.000 0.988 293 E CA 0.749 57.200 56.400 0.085 0.000 0.811 293 E CB -0.120 29.623 29.700 0.071 0.000 0.746 293 E HN 0.241 nan 8.360 nan 0.000 0.466 294 K N 0.559 120.964 120.400 0.009 0.000 2.442 294 K HA -0.060 4.260 4.320 0.000 0.000 0.198 294 K C 2.134 178.712 176.600 -0.036 0.000 1.044 294 K CA 0.196 56.473 56.287 -0.016 0.000 0.948 294 K CB -0.235 32.237 32.500 -0.047 0.000 0.762 294 K HN 0.234 nan 8.250 nan 0.000 0.472 295 L N 0.686 121.872 121.223 -0.062 0.000 2.131 295 L HA -0.208 4.132 4.340 0.000 0.000 0.210 295 L C 2.162 179.103 176.870 0.120 0.000 1.092 295 L CA 1.353 56.116 54.840 -0.128 0.000 0.759 295 L CB -0.214 41.744 42.059 -0.168 0.000 0.903 295 L HN 0.164 nan 8.230 nan 0.000 0.435 296 K N -0.388 120.094 120.400 0.136 0.000 2.057 296 K HA -0.145 4.175 4.320 0.000 0.000 0.206 296 K C 1.648 178.367 176.600 0.199 0.000 1.050 296 K CA 1.310 57.719 56.287 0.203 0.000 0.935 296 K CB -0.151 32.427 32.500 0.131 0.000 0.715 296 K HN 0.280 nan 8.250 nan 0.000 0.439 297 D N 1.088 121.556 120.400 0.113 0.000 2.144 297 D HA -0.142 4.498 4.640 0.000 0.000 0.199 297 D C 1.876 178.234 176.300 0.098 0.000 0.984 297 D CA 0.839 54.886 54.000 0.079 0.000 0.834 297 D CB -0.053 40.770 40.800 0.039 0.000 0.955 297 D HN 0.035 nan 8.370 nan 0.000 0.465 298 L N 0.133 121.432 121.223 0.127 0.000 2.141 298 L HA -0.073 4.267 4.340 0.000 0.000 0.209 298 L C 1.951 179.018 176.870 0.328 0.000 1.094 298 L CA 1.119 56.057 54.840 0.163 0.000 0.763 298 L CB -0.560 41.540 42.059 0.069 0.000 0.908 298 L HN -0.128 nan 8.230 nan 0.000 0.437 299 F N -0.035 120.076 119.950 0.267 0.000 2.186 299 F HA -0.153 4.374 4.527 0.000 0.000 0.299 299 F C 2.263 178.094 175.800 0.051 0.000 1.090 299 F CA 1.855 59.960 58.000 0.174 0.000 1.307 299 F CB -0.868 38.210 39.000 0.131 0.000 1.019 299 F HN 0.057 nan 8.300 nan 0.000 0.489 300 T N 0.056 114.591 114.554 -0.032 0.000 2.708 300 T HA -0.259 4.092 4.350 0.000 0.000 0.266 300 T C 1.857 176.478 174.700 -0.131 0.000 1.037 300 T CA 1.747 63.757 62.100 -0.149 0.000 1.146 300 T CB -0.390 68.452 68.868 -0.044 0.000 0.865 300 T HN 0.482 nan 8.240 nan 0.000 0.435 301 E N 0.997 121.173 120.200 -0.040 0.000 2.038 301 E HA -0.191 4.159 4.350 0.000 0.000 0.195 301 E C 2.297 178.865 176.600 -0.052 0.000 1.000 301 E CA 1.539 57.921 56.400 -0.029 0.000 0.803 301 E CB -0.289 29.417 29.700 0.011 0.000 0.750 301 E HN 0.511 nan 8.360 nan 0.000 0.448 302 L N 0.141 121.346 121.223 -0.030 0.000 2.042 302 L HA -0.195 4.145 4.340 0.000 0.000 0.210 302 L C 2.340 179.132 176.870 -0.131 0.000 1.076 302 L CA 1.893 56.709 54.840 -0.040 0.000 0.749 302 L CB -0.906 41.176 42.059 0.038 0.000 0.893 302 L HN 0.087 nan 8.230 nan 0.000 0.432 303 Q N 0.480 120.131 119.800 -0.248 0.000 2.181 303 Q HA -0.200 4.140 4.340 0.000 0.000 0.205 303 Q C 2.068 177.910 176.000 -0.263 0.000 0.980 303 Q CA 1.884 57.501 55.803 -0.311 0.000 0.862 303 Q CB -0.271 28.181 28.738 -0.477 0.000 0.905 303 Q HN 0.638 nan 8.270 nan 0.000 0.429 304 K N 0.129 120.402 120.400 -0.212 0.000 2.515 304 K HA -0.046 4.274 4.320 0.000 0.000 0.196 304 K C 1.164 177.624 176.600 -0.233 0.000 1.038 304 K CA 0.527 56.697 56.287 -0.195 0.000 0.967 304 K CB 0.291 32.727 32.500 -0.107 0.000 0.780 304 K HN -0.047 nan 8.250 nan 0.000 0.483 305 K N 0.504 120.783 120.400 -0.200 0.000 2.358 305 K HA 0.211 4.532 4.320 0.000 0.000 0.200 305 K C 0.211 176.684 176.600 -0.211 0.000 1.030 305 K CA 0.013 56.236 56.287 -0.106 0.000 1.097 305 K CB 0.581 33.099 32.500 0.030 0.000 0.862 305 K HN 0.108 nan 8.250 nan 0.000 0.534 306 I N 1.961 122.314 120.570 -0.361 0.000 2.436 306 I HA 0.035 4.205 4.170 0.000 0.000 0.289 306 I C -0.498 175.322 176.117 -0.494 0.000 1.083 306 I CA -0.044 61.089 61.300 -0.279 0.000 1.372 306 I CB 0.084 37.968 38.000 -0.193 0.000 1.408 306 I HN -0.050 nan 8.210 nan 0.000 0.516 307 Y N 4.172 124.487 120.300 0.026 0.000 2.545 307 Y HA 0.387 4.937 4.550 0.000 0.000 0.348 307 Y C -0.088 175.834 175.900 0.036 0.000 1.002 307 Y CA -1.081 57.033 58.100 0.024 0.000 1.039 307 Y CB 1.827 40.300 38.460 0.022 0.000 1.271 307 Y HN 0.060 nan 8.280 nan 0.000 0.467 308 V N 5.321 125.353 119.914 0.197 0.000 2.387 308 V HA 0.165 4.285 4.120 0.000 0.000 0.260 308 V C 0.070 176.239 176.094 0.126 0.000 1.054 308 V CA 0.079 62.457 62.300 0.130 0.000 0.967 308 V CB -0.868 31.008 31.823 0.090 0.000 1.036 308 V HN 0.631 nan 8.190 nan 0.000 0.481 309 I N 0.000 120.636 120.570 0.110 0.000 2.984 309 I HA 0.000 4.170 4.170 0.000 0.000 0.288 309 I CA 0.000 61.343 61.300 0.072 0.000 1.566 309 I CB 0.000 38.025 38.000 0.042 0.000 1.214 309 I HN 0.000 nan 8.210 nan 0.000 0.494