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 1mq9_1_A DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KRKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVc ILDTFEcLKD LFT 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 3.961 3.960 0.002 0.000 0.244 128 G C 0.000 174.811 174.900 -0.148 0.000 0.946 128 G CA 0.000 45.047 45.100 -0.089 0.000 0.502 129 N N -0.621 117.984 118.700 -0.158 0.000 2.508 129 N HA 0.525 5.267 4.740 0.002 0.000 0.264 129 N C -0.219 175.097 175.510 -0.323 0.000 1.216 129 N CA -0.056 52.862 53.050 -0.220 0.000 0.943 129 N CB 1.910 40.297 38.487 -0.167 0.000 1.113 129 N HN 0.347 nan 8.380 nan 0.000 0.447 130 V N 1.177 120.802 119.914 -0.481 0.000 2.623 130 V HA 0.233 4.355 4.120 0.002 0.000 0.304 130 V C -0.950 174.862 176.094 -0.471 0.000 1.054 130 V CA -0.899 61.059 62.300 -0.569 0.000 0.882 130 V CB 2.127 33.310 31.823 -1.066 0.000 1.002 130 V HN 0.460 nan 8.190 nan 0.000 0.424 131 D N 4.321 124.539 120.400 -0.302 0.000 2.427 131 D HA 0.469 5.110 4.640 0.002 0.000 0.226 131 D C -0.557 175.807 176.300 0.107 0.000 1.076 131 D CA 0.055 53.909 54.000 -0.243 0.000 0.849 131 D CB 2.044 42.595 40.800 -0.415 0.000 1.052 131 D HN 0.446 nan 8.370 nan 0.000 0.515 132 L N 2.618 123.890 121.223 0.083 0.000 2.296 132 L HA 0.512 4.854 4.340 0.002 0.000 0.286 132 L C -1.135 175.786 176.870 0.085 0.000 1.023 132 L CA -0.673 54.222 54.840 0.092 0.000 0.812 132 L CB 1.314 43.350 42.059 -0.038 0.000 1.223 132 L HN 0.001 nan 8.230 nan 0.000 0.421 133 V N 4.773 124.716 119.914 0.049 0.000 2.459 133 V HA 0.396 4.517 4.120 0.002 0.000 0.295 133 V C -0.532 175.510 176.094 -0.087 0.000 1.029 133 V CA -0.440 61.807 62.300 -0.089 0.000 0.874 133 V CB 1.554 33.296 31.823 -0.136 0.000 0.985 133 V HN 0.467 nan 8.190 nan 0.000 0.438 134 F N 4.952 124.955 119.950 0.088 0.000 2.411 134 F HA 0.537 5.066 4.527 0.002 0.000 0.355 134 F C -0.066 175.875 175.800 0.235 0.000 1.117 134 F CA -0.564 57.535 58.000 0.164 0.000 1.139 134 F CB 1.412 40.475 39.000 0.104 0.000 1.120 134 F HN 0.272 nan 8.300 nan 0.000 0.493 135 L N 7.483 128.971 121.223 0.441 0.000 2.301 135 L HA 0.502 4.844 4.340 0.002 0.000 0.278 135 L C -1.080 176.119 176.870 0.548 0.000 1.022 135 L CA -0.813 54.264 54.840 0.396 0.000 0.854 135 L CB -0.255 41.924 42.059 0.200 0.000 1.226 135 L HN 0.338 nan 8.230 nan 0.000 0.429 136 F N 1.233 121.360 119.950 0.295 0.000 2.443 136 F HA 0.562 5.090 4.527 0.002 0.000 0.335 136 F C 0.145 175.816 175.800 -0.215 0.000 1.104 136 F CA -1.499 56.571 58.000 0.116 0.000 1.013 136 F CB 0.462 39.456 39.000 -0.010 0.000 1.136 136 F HN 0.396 nan 8.300 nan 0.000 0.470 137 D N 2.042 122.235 120.400 -0.345 0.000 2.401 137 D HA 0.250 4.892 4.640 0.002 0.000 0.254 137 D C 0.582 176.683 176.300 -0.331 0.000 1.192 137 D CA 0.347 53.811 54.000 -0.893 0.000 0.885 137 D CB 1.476 42.075 40.800 -0.336 0.000 1.147 137 D HN 0.944 nan 8.370 nan 0.000 0.478 138 G N 2.128 110.678 108.800 -0.417 0.000 4.100 138 G HA2 0.131 4.093 3.960 0.002 0.000 0.294 138 G HA3 0.131 4.093 3.960 0.002 0.000 0.294 138 G C 0.457 175.372 174.900 0.026 0.000 1.040 138 G CA -0.056 45.029 45.100 -0.026 0.000 0.829 138 G HN 0.491 nan 8.290 nan 0.000 0.505 139 S N -0.697 114.975 115.700 -0.046 0.000 2.608 139 S HA 0.298 4.769 4.470 0.002 0.000 0.261 139 S C 1.588 176.176 174.600 -0.020 0.000 1.314 139 S CA -0.236 57.939 58.200 -0.042 0.000 0.992 139 S CB 1.198 64.377 63.200 -0.035 0.000 0.935 139 S HN 0.039 nan 8.310 nan 0.000 0.564 140 M N 1.964 121.508 119.600 -0.093 0.000 2.358 140 M HA -0.061 4.420 4.480 0.002 0.000 0.264 140 M C 1.970 178.239 176.300 -0.051 0.000 1.064 140 M CA 1.941 57.163 55.300 -0.129 0.000 1.093 140 M CB -1.140 31.393 32.600 -0.111 0.000 1.401 140 M HN 0.883 nan 8.290 nan 0.000 0.440 141 S N -0.522 115.174 115.700 -0.006 0.000 2.474 141 S HA 0.015 4.486 4.470 0.002 0.000 0.235 141 S C 0.725 175.354 174.600 0.048 0.000 0.997 141 S CA 0.144 58.351 58.200 0.012 0.000 0.949 141 S CB -0.684 62.524 63.200 0.013 0.000 0.766 141 S HN 0.374 nan 8.310 nan 0.000 0.517 142 L N 2.859 124.147 121.223 0.108 0.000 2.313 142 L HA 0.372 4.713 4.340 0.002 0.000 0.282 142 L C 0.507 177.500 176.870 0.206 0.000 1.092 142 L CA 0.332 55.278 54.840 0.176 0.000 0.831 142 L CB 0.400 42.610 42.059 0.252 0.000 1.159 142 L HN 0.450 nan 8.230 nan 0.000 0.442 143 Q N 5.732 125.615 119.800 0.139 0.000 2.373 143 Q HA 0.114 4.456 4.340 0.002 0.000 0.255 143 Q C -1.151 174.949 176.000 0.167 0.000 0.980 143 Q CA -1.506 54.368 55.803 0.119 0.000 0.882 143 Q CB 0.721 29.506 28.738 0.078 0.000 1.249 143 Q HN 0.402 nan 8.270 nan 0.000 0.438 144 P HA -0.278 nan 4.420 nan 0.000 0.217 144 P C 0.159 177.552 177.300 0.155 0.000 1.158 144 P CA 1.563 64.767 63.100 0.173 0.000 0.887 144 P CB 0.238 32.004 31.700 0.111 0.000 0.792 145 D N -0.371 120.091 120.400 0.103 0.000 2.144 145 D HA -0.137 4.504 4.640 0.002 0.000 0.199 145 D C 2.029 178.371 176.300 0.070 0.000 0.984 145 D CA 0.963 55.008 54.000 0.074 0.000 0.834 145 D CB -0.360 40.473 40.800 0.054 0.000 0.955 145 D HN 0.247 nan 8.370 nan 0.000 0.465 146 E N 0.219 120.472 120.200 0.088 0.000 2.072 146 E HA -0.138 4.214 4.350 0.002 0.000 0.191 146 E C 2.023 178.660 176.600 0.061 0.000 0.985 146 E CA 0.285 56.729 56.400 0.074 0.000 0.801 146 E CB -0.500 29.255 29.700 0.092 0.000 0.750 146 E HN 0.305 nan 8.360 nan 0.000 0.452 147 F N 2.151 122.059 119.950 -0.069 0.000 2.134 147 F HA -0.227 4.301 4.527 0.002 0.000 0.299 147 F C 2.569 178.297 175.800 -0.120 0.000 1.097 147 F CA 1.641 59.537 58.000 -0.173 0.000 1.264 147 F CB -0.107 38.643 39.000 -0.416 0.000 1.001 147 F HN -0.025 nan 8.300 nan 0.000 0.479 148 Q N 0.953 120.744 119.800 -0.016 0.000 2.124 148 Q HA -0.191 4.151 4.340 0.002 0.000 0.202 148 Q C 2.081 177.993 176.000 -0.146 0.000 0.977 148 Q CA 1.896 57.647 55.803 -0.088 0.000 0.850 148 Q CB -0.295 28.450 28.738 0.011 0.000 0.901 148 Q HN 0.391 nan 8.270 nan 0.000 0.429 149 K N -0.334 120.011 120.400 -0.091 0.000 2.097 149 K HA -0.104 4.218 4.320 0.002 0.000 0.206 149 K C 2.029 178.560 176.600 -0.115 0.000 1.049 149 K CA 1.393 57.638 56.287 -0.070 0.000 0.933 149 K CB -0.174 32.312 32.500 -0.023 0.000 0.717 149 K HN 0.299 nan 8.250 nan 0.000 0.442 150 I N 1.062 121.503 120.570 -0.214 0.000 2.202 150 I HA -0.292 3.880 4.170 0.002 0.000 0.242 150 I C 2.166 178.059 176.117 -0.374 0.000 1.091 150 I CA 1.178 62.317 61.300 -0.268 0.000 1.368 150 I CB -0.269 37.524 38.000 -0.345 0.000 1.058 150 I HN 0.119 nan 8.210 nan 0.000 0.410 151 L N 0.262 121.169 121.223 -0.526 0.000 2.046 151 L HA -0.248 4.094 4.340 0.002 0.000 0.208 151 L C 2.223 178.879 176.870 -0.357 0.000 1.077 151 L CA 1.311 55.834 54.840 -0.528 0.000 0.747 151 L CB -0.791 40.989 42.059 -0.465 0.000 0.896 151 L HN 0.267 nan 8.230 nan 0.000 0.432 152 D N -0.151 120.106 120.400 -0.238 0.000 2.123 152 D HA -0.233 4.408 4.640 0.002 0.000 0.196 152 D C 1.910 178.102 176.300 -0.181 0.000 0.992 152 D CA 1.294 55.191 54.000 -0.172 0.000 0.833 152 D CB -0.286 40.457 40.800 -0.095 0.000 0.954 152 D HN 0.248 nan 8.370 nan 0.000 0.455 153 F N 1.082 120.855 119.950 -0.294 0.000 2.126 153 F HA -0.164 4.364 4.527 0.003 0.000 0.299 153 F C 2.336 177.867 175.800 -0.448 0.000 1.096 153 F CA 1.308 59.115 58.000 -0.322 0.000 1.255 153 F CB -0.241 38.600 39.000 -0.264 0.000 0.997 153 F HN -0.159 nan 8.300 nan 0.000 0.479 154 M N 0.151 119.374 119.600 -0.627 0.000 2.117 154 M HA -0.213 4.268 4.480 0.002 0.000 0.262 154 M C 2.137 177.940 176.300 -0.827 0.000 1.065 154 M CA 1.814 56.452 55.300 -1.103 0.000 1.114 154 M CB -0.451 31.452 32.600 -1.162 0.000 1.361 154 M HN 0.073 nan 8.290 nan 0.000 0.408 155 K N 0.057 120.132 120.400 -0.541 0.000 2.057 155 K HA -0.195 4.127 4.320 0.002 0.000 0.207 155 K C 1.624 178.007 176.600 -0.362 0.000 1.049 155 K CA 1.666 57.722 56.287 -0.384 0.000 0.931 155 K CB -0.257 32.080 32.500 -0.272 0.000 0.714 155 K HN 0.230 nan 8.250 nan 0.000 0.440 156 D N 0.517 120.685 120.400 -0.386 0.000 2.097 156 D HA -0.138 4.504 4.640 0.002 0.000 0.195 156 D C 1.713 177.776 176.300 -0.396 0.000 0.989 156 D CA 0.925 54.718 54.000 -0.344 0.000 0.827 156 D CB 0.106 40.715 40.800 -0.319 0.000 0.966 156 D HN -0.110 nan 8.370 nan 0.000 0.456 157 V N 0.390 119.965 119.914 -0.565 0.000 2.407 157 V HA -0.246 3.875 4.120 0.002 0.000 0.248 157 V C 2.532 178.488 176.094 -0.230 0.000 1.055 157 V CA 1.626 63.702 62.300 -0.374 0.000 1.049 157 V CB -0.457 31.116 31.823 -0.417 0.000 0.662 157 V HN 0.342 nan 8.190 nan 0.000 0.455 158 M N 0.225 119.587 119.600 -0.397 0.000 2.156 158 M HA -0.160 4.322 4.480 0.002 0.000 0.264 158 M C 2.328 178.505 176.300 -0.205 0.000 1.067 158 M CA 1.938 56.921 55.300 -0.528 0.000 1.131 158 M CB -0.479 31.773 32.600 -0.581 0.000 1.368 158 M HN 0.439 nan 8.290 nan 0.000 0.416 159 K N 0.586 120.883 120.400 -0.171 0.000 2.148 159 K HA -0.117 4.204 4.320 0.002 0.000 0.204 159 K C 1.591 178.158 176.600 -0.055 0.000 1.050 159 K CA 1.243 57.477 56.287 -0.089 0.000 0.942 159 K CB -0.260 32.176 32.500 -0.107 0.000 0.724 159 K HN 0.232 nan 8.250 nan 0.000 0.446 160 K N 0.554 120.902 120.400 -0.086 0.000 2.288 160 K HA 0.045 4.367 4.320 0.002 0.000 0.201 160 K C 1.076 177.713 176.600 0.062 0.000 1.048 160 K CA 0.776 57.021 56.287 -0.071 0.000 0.956 160 K CB 0.079 32.439 32.500 -0.234 0.000 0.746 160 K HN 0.197 nan 8.250 nan 0.000 0.461 161 L N 1.485 122.773 121.223 0.109 0.000 3.017 161 L HA 0.116 4.457 4.340 0.002 0.000 0.255 161 L C 0.137 177.172 176.870 0.274 0.000 1.247 161 L CA -0.544 54.399 54.840 0.173 0.000 1.038 161 L CB 0.613 42.753 42.059 0.135 0.000 1.380 161 L HN 0.019 nan 8.230 nan 0.000 0.548 162 S N -1.095 114.725 115.700 0.200 0.000 2.592 162 S HA 0.176 4.648 4.470 0.002 0.000 0.271 162 S C 0.788 175.508 174.600 0.201 0.000 1.326 162 S CA -0.484 57.857 58.200 0.235 0.000 1.024 162 S CB 0.705 63.983 63.200 0.130 0.000 0.921 162 S HN 0.474 nan 8.310 nan 0.000 0.527 163 N N 0.779 119.604 118.700 0.208 0.000 2.725 163 N HA -0.152 4.589 4.740 0.002 0.000 0.251 163 N C 0.160 175.766 175.510 0.160 0.000 1.031 163 N CA 1.409 54.550 53.050 0.152 0.000 0.720 163 N CB -1.941 36.602 38.487 0.093 0.000 0.930 163 N HN 1.069 nan 8.380 nan 0.000 0.543 164 T N -4.780 109.904 114.554 0.217 0.000 2.604 164 T HA 0.507 4.859 4.350 0.002 0.000 0.267 164 T C 1.077 175.891 174.700 0.190 0.000 0.923 164 T CA 0.069 62.293 62.100 0.207 0.000 1.077 164 T CB 0.994 70.026 68.868 0.273 0.000 1.392 164 T HN 0.043 nan 8.240 nan 0.000 0.531 165 S N -1.186 114.610 115.700 0.161 0.000 2.671 165 S HA 0.249 4.720 4.470 0.002 0.000 0.220 165 S C -0.445 174.113 174.600 -0.070 0.000 0.951 165 S CA -0.587 57.633 58.200 0.033 0.000 0.932 165 S CB -1.046 62.133 63.200 -0.036 0.000 0.777 165 S HN 0.563 nan 8.310 nan 0.000 0.508 166 Y N 2.142 122.395 120.300 -0.078 0.000 2.323 166 Y HA 0.534 5.086 4.550 0.002 0.000 0.331 166 Y C 0.680 176.336 175.900 -0.406 0.000 1.092 166 Y CA -0.467 57.442 58.100 -0.319 0.000 1.150 166 Y CB 1.029 39.251 38.460 -0.396 0.000 1.200 166 Y HN 0.235 nan 8.280 nan 0.000 0.472 167 Q N 3.350 122.871 119.800 -0.465 0.000 2.372 167 Q HA 0.518 4.860 4.340 0.002 0.000 0.273 167 Q C -1.680 174.057 176.000 -0.438 0.000 1.078 167 Q CA -0.810 54.826 55.803 -0.278 0.000 0.806 167 Q CB 2.598 31.388 28.738 0.087 0.000 1.332 167 Q HN 0.559 nan 8.270 nan 0.000 0.435 168 F N 0.267 120.149 119.950 -0.113 0.000 2.579 168 F HA 0.872 5.400 4.527 0.002 0.000 0.324 168 F C 0.010 175.813 175.800 0.004 0.000 1.058 168 F CA -0.954 57.064 58.000 0.031 0.000 0.944 168 F CB 1.880 40.857 39.000 -0.039 0.000 1.245 168 F HN 0.555 nan 8.300 nan 0.000 0.477 169 A N 0.821 123.519 122.820 -0.203 0.000 2.556 169 A HA 0.954 5.276 4.320 0.002 0.000 0.294 169 A C -1.762 175.395 177.584 -0.712 0.000 1.091 169 A CA -0.679 50.871 52.037 -0.812 0.000 0.704 169 A CB 1.541 19.728 19.000 -1.355 0.000 1.300 169 A HN 1.208 nan 8.150 nan 0.000 0.406 170 A N 0.478 122.698 122.820 -1.000 0.000 2.398 170 A HA 0.702 5.024 4.320 0.002 0.000 0.301 170 A C -1.377 176.161 177.584 -0.077 0.000 1.041 170 A CA -0.438 51.385 52.037 -0.357 0.000 0.711 170 A CB 1.467 20.238 19.000 -0.383 0.000 1.240 170 A HN 1.457 nan 8.150 nan 0.000 0.420 171 V N 2.632 122.639 119.914 0.155 0.000 2.531 171 V HA 0.432 4.554 4.120 0.002 0.000 0.301 171 V C -0.059 175.951 176.094 -0.141 0.000 1.034 171 V CA -0.478 61.870 62.300 0.081 0.000 0.865 171 V CB 1.597 33.502 31.823 0.136 0.000 0.995 171 V HN 0.988 nan 8.190 nan 0.000 0.424 172 Q N 4.237 123.789 119.800 -0.413 0.000 2.235 172 Q HA 0.657 4.998 4.340 0.002 0.000 0.250 172 Q C -1.438 174.409 176.000 -0.254 0.000 0.909 172 Q CA -0.575 54.690 55.803 -0.896 0.000 0.910 172 Q CB 1.585 29.849 28.738 -0.790 0.000 1.223 172 Q HN 0.743 nan 8.270 nan 0.000 0.432 173 F N 1.046 120.821 119.950 -0.291 0.000 2.547 173 F HA 0.693 5.222 4.527 0.002 0.000 0.316 173 F C -0.508 175.256 175.800 -0.060 0.000 1.121 173 F CA -0.628 57.336 58.000 -0.061 0.000 0.911 173 F CB 1.843 40.901 39.000 0.097 0.000 1.179 173 F HN 0.479 nan 8.300 nan 0.000 0.443 174 S N 1.730 117.428 115.700 -0.004 0.000 3.576 174 S HA 0.221 4.692 4.470 0.002 0.000 0.179 174 S C 1.225 175.841 174.600 0.026 0.000 0.977 174 S CA 0.692 58.873 58.200 -0.033 0.000 1.189 174 S CB 0.400 63.530 63.200 -0.117 0.000 1.443 174 S HN 0.772 nan 8.310 nan 0.000 0.874 175 T N 1.130 115.629 114.554 -0.091 0.000 2.894 175 T HA 0.271 4.623 4.350 0.002 0.000 0.258 175 T C 0.918 175.408 174.700 -0.350 0.000 1.043 175 T CA 0.882 62.909 62.100 -0.122 0.000 1.141 175 T CB -0.110 68.692 68.868 -0.111 0.000 0.873 175 T HN 0.306 nan 8.240 nan 0.000 0.449 176 S N -0.674 114.753 115.700 -0.455 0.000 2.766 176 S HA 0.649 5.121 4.470 0.002 0.000 0.307 176 S C -1.830 172.237 174.600 -0.888 0.000 1.121 176 S CA -0.844 56.866 58.200 -0.817 0.000 0.980 176 S CB 0.522 63.460 63.200 -0.436 0.000 1.159 176 S HN 0.232 nan 8.310 nan 0.000 0.546 177 Y N 0.960 121.096 120.300 -0.273 0.000 2.409 177 Y HA 0.642 5.194 4.550 0.002 0.000 0.343 177 Y C 0.024 175.635 175.900 -0.482 0.000 0.973 177 Y CA -0.952 56.861 58.100 -0.478 0.000 1.064 177 Y CB 1.247 39.104 38.460 -1.005 0.000 1.207 177 Y HN 0.520 nan 8.280 nan 0.000 0.452 178 K N 1.219 121.512 120.400 -0.179 0.000 2.507 178 K HA 0.468 4.789 4.320 0.002 0.000 0.251 178 K C -1.278 175.335 176.600 0.021 0.000 0.943 178 K CA -0.515 55.729 56.287 -0.071 0.000 0.794 178 K CB 1.369 33.842 32.500 -0.045 0.000 1.188 178 K HN 0.725 nan 8.250 nan 0.000 0.428 179 T N 4.116 118.737 114.554 0.112 0.000 2.727 179 T HA 0.065 4.416 4.350 0.002 0.000 0.295 179 T C 0.905 175.648 174.700 0.073 0.000 0.915 179 T CA -0.373 61.784 62.100 0.095 0.000 1.066 179 T CB 0.891 69.821 68.868 0.104 0.000 0.891 179 T HN 0.519 nan 8.240 nan 0.000 0.516 180 E N 2.295 122.541 120.200 0.077 0.000 2.112 180 E HA 0.052 4.404 4.350 0.002 0.000 0.190 180 E C 0.363 177.117 176.600 0.256 0.000 0.979 180 E CA 0.875 57.383 56.400 0.180 0.000 0.814 180 E CB 0.120 30.001 29.700 0.303 0.000 0.762 180 E HN 0.766 nan 8.360 nan 0.000 0.460 181 F N 0.146 120.143 119.950 0.080 0.000 2.665 181 F HA 0.402 4.931 4.527 0.003 0.000 0.308 181 F C -1.345 174.439 175.800 -0.028 0.000 1.112 181 F CA -1.781 56.243 58.000 0.040 0.000 0.972 181 F CB 0.911 39.952 39.000 0.069 0.000 1.295 181 F HN -0.272 nan 8.300 nan 0.000 0.440 182 D N 1.469 121.966 120.400 0.161 0.000 2.487 182 D HA 0.372 5.014 4.640 0.002 0.000 0.262 182 D C 0.657 176.995 176.300 0.063 0.000 1.130 182 D CA -0.592 53.355 54.000 -0.088 0.000 1.038 182 D CB 0.378 41.152 40.800 -0.043 0.000 1.142 182 D HN 0.345 nan 8.370 nan 0.000 0.575 183 F N -0.166 119.891 119.950 0.178 0.000 2.120 183 F HA -0.167 4.361 4.527 0.002 0.000 0.300 183 F C 2.648 178.597 175.800 0.247 0.000 1.095 183 F CA 1.436 59.564 58.000 0.214 0.000 1.249 183 F CB -0.973 38.085 39.000 0.097 0.000 0.995 183 F HN 0.219 nan 8.300 nan 0.000 0.480 184 S N -0.348 115.551 115.700 0.331 0.000 2.368 184 S HA -0.168 4.304 4.470 0.002 0.000 0.224 184 S C 1.659 176.376 174.600 0.194 0.000 1.029 184 S CA 1.357 59.691 58.200 0.225 0.000 0.988 184 S CB -0.363 62.931 63.200 0.157 0.000 0.838 184 S HN 0.351 nan 8.310 nan 0.000 0.462 185 D N 0.234 120.761 120.400 0.212 0.000 2.117 185 D HA -0.110 4.532 4.640 0.002 0.000 0.197 185 D C 1.613 177.997 176.300 0.139 0.000 0.987 185 D CA 0.982 55.078 54.000 0.160 0.000 0.829 185 D CB -0.405 40.516 40.800 0.201 0.000 0.961 185 D HN 0.473 nan 8.370 nan 0.000 0.460 186 Y N 1.890 122.279 120.300 0.148 0.000 2.145 186 Y HA -0.232 4.320 4.550 0.003 0.000 0.286 186 Y C 2.225 178.192 175.900 0.111 0.000 1.145 186 Y CA 1.135 59.303 58.100 0.114 0.000 1.148 186 Y CB -0.406 38.254 38.460 0.334 0.000 0.981 186 Y HN -0.204 nan 8.280 nan 0.000 0.507 187 V N 0.774 120.754 119.914 0.110 0.000 2.392 187 V HA -0.324 3.798 4.120 0.002 0.000 0.249 187 V C 2.243 178.292 176.094 -0.075 0.000 1.059 187 V CA 2.365 64.662 62.300 -0.005 0.000 1.051 187 V CB -0.641 31.249 31.823 0.112 0.000 0.658 187 V HN 0.343 nan 8.190 nan 0.000 0.455 188 K N -0.156 120.227 120.400 -0.029 0.000 2.007 188 K HA -0.094 4.227 4.320 0.002 0.000 0.206 188 K C 2.431 178.982 176.600 -0.081 0.000 1.047 188 K CA 1.353 57.618 56.287 -0.037 0.000 0.937 188 K CB -0.146 32.353 32.500 -0.001 0.000 0.718 188 K HN 0.258 nan 8.250 nan 0.000 0.438 189 R N 0.393 120.828 120.500 -0.109 0.000 2.128 189 R HA 0.140 4.481 4.340 0.002 0.000 0.211 189 R C 0.745 176.929 176.300 -0.193 0.000 1.067 189 R CA 0.593 56.616 56.100 -0.128 0.000 1.010 189 R CB 0.069 30.303 30.300 -0.110 0.000 0.922 189 R HN 0.114 nan 8.270 nan 0.000 0.457 190 K N -0.527 119.676 120.400 -0.327 0.000 3.553 190 K HA -0.262 4.059 4.320 0.002 0.000 0.280 190 K C -0.308 176.157 176.600 -0.223 0.000 1.061 190 K CA 1.867 57.883 56.287 -0.452 0.000 1.101 190 K CB -1.242 31.042 32.500 -0.360 0.000 1.421 190 K HN 0.281 nan 8.250 nan 0.000 0.440 191 D N 0.646 120.945 120.400 -0.169 0.000 2.316 191 D HA 0.167 4.809 4.640 0.002 0.000 0.245 191 D C -1.665 174.549 176.300 -0.144 0.000 1.171 191 D CA -2.308 51.620 54.000 -0.121 0.000 0.856 191 D CB 1.412 42.154 40.800 -0.096 0.000 1.090 191 D HN -0.163 nan 8.370 nan 0.000 0.476 192 P HA -0.102 nan 4.420 nan 0.000 0.216 192 P C 0.591 177.798 177.300 -0.154 0.000 1.150 192 P CA 0.753 63.748 63.100 -0.174 0.000 0.837 192 P CB 0.307 31.903 31.700 -0.173 0.000 0.786 193 D N -0.655 119.674 120.400 -0.117 0.000 2.097 193 D HA -0.110 4.531 4.640 0.002 0.000 0.195 193 D C 1.998 178.261 176.300 -0.062 0.000 0.989 193 D CA 1.625 55.572 54.000 -0.087 0.000 0.827 193 D CB -0.725 40.033 40.800 -0.070 0.000 0.966 193 D HN 0.051 nan 8.370 nan 0.000 0.456 194 A N 0.444 123.225 122.820 -0.065 0.000 2.014 194 A HA -0.045 4.277 4.320 0.002 0.000 0.218 194 A C 2.373 179.939 177.584 -0.031 0.000 1.163 194 A CA 0.606 52.625 52.037 -0.031 0.000 0.652 194 A CB -0.578 18.399 19.000 -0.040 0.000 0.808 194 A HN 0.184 nan 8.150 nan 0.000 0.449 195 L N -1.119 120.023 121.223 -0.135 0.000 2.156 195 L HA -0.022 4.320 4.340 0.002 0.000 0.208 195 L C 1.658 178.529 176.870 0.001 0.000 1.095 195 L CA 0.810 55.511 54.840 -0.232 0.000 0.770 195 L CB -0.181 41.435 42.059 -0.739 0.000 0.914 195 L HN 0.328 nan 8.230 nan 0.000 0.439 196 L N -0.923 120.314 121.223 0.023 0.000 2.769 196 L HA 0.057 4.398 4.340 0.002 0.000 0.240 196 L C 2.047 178.981 176.870 0.107 0.000 1.163 196 L CA -0.031 54.871 54.840 0.103 0.000 0.962 196 L CB -0.024 42.030 42.059 -0.009 0.000 1.258 196 L HN 0.115 nan 8.230 nan 0.000 0.513 197 K N 0.061 120.532 120.400 0.120 0.000 2.147 197 K HA -0.152 4.169 4.320 0.002 0.000 0.205 197 K C 1.542 178.182 176.600 0.066 0.000 1.049 197 K CA 1.245 57.585 56.287 0.087 0.000 0.936 197 K CB 0.070 32.623 32.500 0.088 0.000 0.722 197 K HN 0.497 nan 8.250 nan 0.000 0.446 198 H N -0.393 118.723 119.070 0.076 0.000 2.539 198 H HA 0.085 4.642 4.556 0.002 0.000 0.269 198 H C -0.136 175.263 175.328 0.118 0.000 0.980 198 H CA -0.305 55.795 56.048 0.086 0.000 1.152 198 H CB 0.461 30.272 29.762 0.082 0.000 1.407 198 H HN -0.065 nan 8.280 nan 0.000 0.564 199 V N 3.235 123.300 119.914 0.252 0.000 2.540 199 V HA -0.052 4.069 4.120 0.002 0.000 0.297 199 V C 0.476 176.721 176.094 0.252 0.000 1.024 199 V CA 0.514 62.984 62.300 0.284 0.000 1.105 199 V CB 0.527 32.555 31.823 0.341 0.000 0.938 199 V HN 0.163 nan 8.190 nan 0.000 0.482 200 K N 3.683 124.213 120.400 0.217 0.000 2.323 200 K HA 0.316 4.638 4.320 0.002 0.000 0.259 200 K C -0.240 176.412 176.600 0.086 0.000 0.947 200 K CA -0.651 55.715 56.287 0.131 0.000 0.819 200 K CB 1.332 33.873 32.500 0.068 0.000 1.109 200 K HN 0.827 nan 8.250 nan 0.000 0.429 201 H N 3.967 122.898 119.070 -0.231 0.000 3.091 201 H HA 0.001 4.558 4.556 0.002 0.000 0.289 201 H C 1.094 176.199 175.328 -0.371 0.000 0.995 201 H CA -0.039 55.598 56.048 -0.684 0.000 1.461 201 H CB 0.537 29.679 29.762 -1.033 0.000 1.510 201 H HN 0.499 nan 8.280 nan 0.000 0.546 202 M N 4.380 123.931 119.600 -0.082 0.000 2.080 202 M HA -0.168 4.313 4.480 0.002 0.000 0.260 202 M C 1.002 177.152 176.300 -0.251 0.000 1.068 202 M CA 1.276 56.492 55.300 -0.140 0.000 1.109 202 M CB 0.006 32.537 32.600 -0.115 0.000 1.342 202 M HN 0.734 nan 8.290 nan 0.000 0.405 203 L N 0.606 121.598 121.223 -0.385 0.000 3.533 203 L HA -0.243 4.099 4.340 0.002 0.000 0.477 203 L C -0.399 176.336 176.870 -0.225 0.000 1.306 203 L CA -0.225 54.354 54.840 -0.436 0.000 0.850 203 L CB -1.981 39.768 42.059 -0.517 0.000 1.654 203 L HN 0.321 nan 8.230 nan 0.000 0.863 204 L N -1.638 119.491 121.223 -0.157 0.000 2.563 204 L HA 0.576 4.918 4.340 0.002 0.000 0.255 204 L C 0.749 177.580 176.870 -0.064 0.000 1.444 204 L CA -1.216 53.562 54.840 -0.104 0.000 1.526 204 L CB 0.425 42.424 42.059 -0.100 0.000 1.929 204 L HN -0.027 nan 8.230 nan 0.000 0.563 205 L N -0.260 120.942 121.223 -0.035 0.000 2.444 205 L HA 0.123 4.464 4.340 0.002 0.000 0.251 205 L C -0.097 176.806 176.870 0.055 0.000 1.247 205 L CA 0.142 54.989 54.840 0.012 0.000 0.825 205 L CB -0.132 41.944 42.059 0.027 0.000 1.129 205 L HN 0.542 nan 8.230 nan 0.000 0.527 206 T N 0.317 114.940 114.554 0.116 0.000 3.332 206 T HA 0.210 4.561 4.350 0.002 0.000 0.385 206 T C -0.115 174.760 174.700 0.291 0.000 1.695 206 T CA -0.516 61.716 62.100 0.220 0.000 1.397 206 T CB -0.458 68.520 68.868 0.184 0.000 1.100 206 T HN 0.324 nan 8.240 nan 0.000 0.669 207 N N 2.067 120.966 118.700 0.331 0.000 3.124 207 N HA 0.101 4.842 4.740 0.002 0.000 0.284 207 N C 1.286 176.902 175.510 0.177 0.000 1.209 207 N CA -0.089 53.142 53.050 0.302 0.000 1.149 207 N CB 0.694 39.372 38.487 0.319 0.000 1.434 207 N HN 0.404 nan 8.380 nan 0.000 0.529 208 T N -0.416 114.121 114.554 -0.029 0.000 2.746 208 T HA -0.088 4.263 4.350 0.002 0.000 0.267 208 T C 1.472 175.887 174.700 -0.475 0.000 1.039 208 T CA 1.190 62.944 62.100 -0.577 0.000 1.142 208 T CB -0.189 68.258 68.868 -0.702 0.000 0.866 208 T HN 0.324 nan 8.240 nan 0.000 0.444 209 F N 1.610 121.554 119.950 -0.011 0.000 2.113 209 F HA 0.115 4.644 4.527 0.002 0.000 0.297 209 F C 2.788 178.546 175.800 -0.070 0.000 1.103 209 F CA 0.933 58.953 58.000 0.033 0.000 1.248 209 F CB -1.148 37.915 39.000 0.105 0.000 0.999 209 F HN 0.222 nan 8.300 nan 0.000 0.475 210 G N -0.440 108.446 108.800 0.143 0.000 2.422 210 G HA2 -0.188 3.774 3.960 0.002 0.000 0.218 210 G HA3 -0.188 3.774 3.960 0.002 0.000 0.218 210 G C 1.877 176.444 174.900 -0.554 0.000 1.146 210 G CA 0.859 45.958 45.100 -0.002 0.000 0.769 210 G HN 0.459 nan 8.290 nan 0.000 0.547 211 A N 0.888 123.310 122.820 -0.663 0.000 1.877 211 A HA 0.045 4.367 4.320 0.002 0.000 0.216 211 A C 2.390 179.698 177.584 -0.461 0.000 1.186 211 A CA 1.281 52.796 52.037 -0.871 0.000 0.620 211 A CB -0.364 18.123 19.000 -0.855 0.000 0.822 211 A HN 0.368 nan 8.150 nan 0.000 0.443 212 I N 0.112 120.477 120.570 -0.342 0.000 2.226 212 I HA -0.276 3.896 4.170 0.002 0.000 0.245 212 I C 2.206 178.278 176.117 -0.075 0.000 1.100 212 I CA 1.196 62.399 61.300 -0.162 0.000 1.374 212 I CB -0.479 37.463 38.000 -0.097 0.000 1.057 212 I HN 0.365 nan 8.210 nan 0.000 0.413 213 N N 0.263 118.917 118.700 -0.076 0.000 2.142 213 N HA -0.232 4.510 4.740 0.002 0.000 0.186 213 N C 1.909 177.396 175.510 -0.039 0.000 1.023 213 N CA 1.368 54.399 53.050 -0.030 0.000 0.852 213 N CB -0.362 38.125 38.487 -0.000 0.000 0.998 213 N HN 0.389 nan 8.380 nan 0.000 0.424 214 Y N 2.194 122.341 120.300 -0.255 0.000 2.165 214 Y HA -0.193 4.359 4.550 0.002 0.000 0.286 214 Y C 2.293 178.131 175.900 -0.104 0.000 1.155 214 Y CA 1.280 59.254 58.100 -0.211 0.000 1.164 214 Y CB -0.422 37.783 38.460 -0.425 0.000 0.978 214 Y HN -0.227 nan 8.280 nan 0.000 0.513 215 V N 0.540 120.421 119.914 -0.055 0.000 2.343 215 V HA -0.323 3.798 4.120 0.002 0.000 0.247 215 V C 2.684 178.797 176.094 0.031 0.000 1.051 215 V CA 1.816 64.078 62.300 -0.065 0.000 1.036 215 V CB -1.517 30.336 31.823 0.049 0.000 0.654 215 V HN 0.595 nan 8.190 nan 0.000 0.451 216 A N 0.315 123.177 122.820 0.069 0.000 2.019 216 A HA -0.199 4.123 4.320 0.002 0.000 0.219 216 A C 2.372 179.993 177.584 0.062 0.000 1.164 216 A CA 2.501 54.606 52.037 0.113 0.000 0.644 216 A CB -0.576 18.447 19.000 0.038 0.000 0.805 216 A HN 0.660 nan 8.150 nan 0.000 0.449 217 T N -4.913 109.620 114.554 -0.036 0.000 2.978 217 T HA 0.155 4.506 4.350 0.002 0.000 0.248 217 T C 1.197 175.826 174.700 -0.119 0.000 1.018 217 T CA 0.626 62.694 62.100 -0.053 0.000 1.026 217 T CB 0.156 68.997 68.868 -0.045 0.000 1.032 217 T HN 0.279 nan 8.240 nan 0.000 0.485 218 E N 0.799 120.820 120.200 -0.298 0.000 2.489 218 E HA 0.288 4.640 4.350 0.002 0.000 0.204 218 E C 1.740 178.138 176.600 -0.336 0.000 1.006 218 E CA 0.216 56.382 56.400 -0.391 0.000 0.936 218 E CB 0.895 30.124 29.700 -0.786 0.000 1.002 218 E HN 0.420 nan 8.360 nan 0.000 0.488 219 V N -0.270 119.469 119.914 -0.292 0.000 2.743 219 V HA 0.066 4.187 4.120 0.002 0.000 0.237 219 V C 0.725 176.744 176.094 -0.125 0.000 1.113 219 V CA 0.411 62.547 62.300 -0.275 0.000 1.141 219 V CB -0.161 31.402 31.823 -0.434 0.000 0.873 219 V HN 0.037 nan 8.190 nan 0.000 0.486 220 F N 2.736 122.737 119.950 0.087 0.000 2.662 220 F HA 0.329 4.857 4.527 0.002 0.000 0.365 220 F C 0.875 176.697 175.800 0.037 0.000 1.222 220 F CA 0.279 58.344 58.000 0.108 0.000 1.315 220 F CB -0.769 38.247 39.000 0.026 0.000 1.711 220 F HN -0.024 nan 8.300 nan 0.000 0.651 221 R N 0.217 120.816 120.500 0.165 0.000 2.599 221 R HA 0.268 4.609 4.340 0.002 0.000 0.295 221 R C 0.888 177.245 176.300 0.093 0.000 0.963 221 R CA -0.761 55.398 56.100 0.098 0.000 0.883 221 R CB 1.463 31.795 30.300 0.054 0.000 1.171 221 R HN 0.187 nan 8.270 nan 0.000 0.450 222 E N 1.292 121.527 120.200 0.058 0.000 2.160 222 E HA -0.217 4.134 4.350 0.002 0.000 0.195 222 E C 0.894 177.527 176.600 0.056 0.000 0.991 222 E CA 1.411 57.836 56.400 0.043 0.000 0.810 222 E CB 0.117 29.830 29.700 0.022 0.000 0.742 222 E HN 0.513 nan 8.360 nan 0.000 0.466 223 E N -0.320 119.913 120.200 0.054 0.000 2.268 223 E HA -0.095 4.256 4.350 0.002 0.000 0.195 223 E C 0.822 177.466 176.600 0.074 0.000 0.995 223 E CA 0.556 56.989 56.400 0.054 0.000 0.836 223 E CB 0.014 29.739 29.700 0.041 0.000 0.763 223 E HN 0.127 nan 8.360 nan 0.000 0.491 224 L N -1.137 120.146 121.223 0.100 0.000 2.628 224 L HA 0.344 4.685 4.340 0.002 0.000 0.229 224 L C 1.318 178.322 176.870 0.223 0.000 1.137 224 L CA 0.796 55.717 54.840 0.134 0.000 0.909 224 L CB 0.121 42.246 42.059 0.110 0.000 1.137 224 L HN 0.241 nan 8.230 nan 0.000 0.470 225 G N -1.265 107.646 108.800 0.185 0.000 2.179 225 G HA2 -0.195 3.767 3.960 0.002 0.000 0.220 225 G HA3 -0.195 3.767 3.960 0.002 0.000 0.220 225 G C 0.580 175.543 174.900 0.105 0.000 0.990 225 G CA -0.058 45.157 45.100 0.193 0.000 0.646 225 G HN 0.605 nan 8.290 nan 0.000 0.517 226 A N 0.483 123.340 122.820 0.060 0.000 2.477 226 A HA 0.662 4.983 4.320 0.002 0.000 0.246 226 A C 0.743 178.241 177.584 -0.143 0.000 1.078 226 A CA 0.243 52.145 52.037 -0.224 0.000 0.770 226 A CB 0.181 19.138 19.000 -0.070 0.000 1.011 226 A HN 0.514 nan 8.150 nan 0.000 0.494 227 R N 3.092 123.465 120.500 -0.212 0.000 2.254 227 R HA 0.282 4.623 4.340 0.002 0.000 0.318 227 R C -1.947 174.284 176.300 -0.116 0.000 1.031 227 R CA -1.565 54.455 56.100 -0.133 0.000 0.905 227 R CB 0.711 30.926 30.300 -0.143 0.000 1.050 227 R HN 0.484 nan 8.270 nan 0.000 0.456 228 P HA -0.236 nan 4.420 nan 0.000 0.216 228 P C 0.445 177.694 177.300 -0.086 0.000 1.150 228 P CA 1.335 64.393 63.100 -0.069 0.000 0.843 228 P CB 0.213 31.883 31.700 -0.049 0.000 0.787 229 D N -0.819 119.528 120.400 -0.088 0.000 2.249 229 D HA 0.015 4.657 4.640 0.002 0.000 0.205 229 D C 0.854 177.084 176.300 -0.118 0.000 0.962 229 D CA 0.130 54.075 54.000 -0.092 0.000 0.860 229 D CB -0.725 40.029 40.800 -0.077 0.000 0.955 229 D HN 0.033 nan 8.370 nan 0.000 0.505 230 A N 1.203 123.937 122.820 -0.143 0.000 2.520 230 A HA 0.261 4.583 4.320 0.002 0.000 0.235 230 A C 0.424 177.893 177.584 -0.191 0.000 1.065 230 A CA 0.022 51.950 52.037 -0.181 0.000 0.764 230 A CB -0.031 18.835 19.000 -0.224 0.000 1.002 230 A HN 0.144 nan 8.150 nan 0.000 0.502 231 T N 2.962 117.398 114.554 -0.197 0.000 2.901 231 T HA 0.236 4.588 4.350 0.002 0.000 0.301 231 T C 0.135 174.711 174.700 -0.207 0.000 1.012 231 T CA 0.203 62.192 62.100 -0.185 0.000 1.135 231 T CB 0.222 68.999 68.868 -0.152 0.000 0.936 231 T HN 0.532 nan 8.240 nan 0.000 0.539 232 K N 2.509 122.749 120.400 -0.268 0.000 2.248 232 K HA 0.547 4.869 4.320 0.002 0.000 0.281 232 K C -0.835 175.662 176.600 -0.172 0.000 1.054 232 K CA -0.598 55.460 56.287 -0.382 0.000 0.903 232 K CB 1.180 33.098 32.500 -0.971 0.000 1.077 232 K HN 0.276 nan 8.250 nan 0.000 0.474 233 V N 4.028 123.979 119.914 0.061 0.000 2.680 233 V HA 0.406 4.528 4.120 0.002 0.000 0.309 233 V C -1.069 175.182 176.094 0.261 0.000 1.052 233 V CA -1.060 61.335 62.300 0.158 0.000 0.908 233 V CB 1.843 33.778 31.823 0.186 0.000 1.001 233 V HN 0.510 nan 8.190 nan 0.000 0.431 234 L N 5.241 126.608 121.223 0.239 0.000 2.381 234 L HA 0.650 4.991 4.340 0.002 0.000 0.274 234 L C -0.757 176.260 176.870 0.246 0.000 0.988 234 L CA -0.151 54.822 54.840 0.222 0.000 0.824 234 L CB 1.593 43.764 42.059 0.186 0.000 1.263 234 L HN 0.553 nan 8.230 nan 0.000 0.410 235 I N 6.561 127.251 120.570 0.199 0.000 2.405 235 I HA 0.363 4.534 4.170 0.002 0.000 0.280 235 I C -0.521 175.775 176.117 0.300 0.000 1.027 235 I CA -0.351 61.116 61.300 0.278 0.000 1.161 235 I CB 1.058 39.218 38.000 0.267 0.000 1.300 235 I HN 0.471 nan 8.210 nan 0.000 0.463 236 I N 7.267 127.977 120.570 0.234 0.000 2.315 236 I HA 0.344 4.516 4.170 0.002 0.000 0.291 236 I C -0.205 176.014 176.117 0.170 0.000 1.006 236 I CA -0.390 61.017 61.300 0.178 0.000 1.265 236 I CB 1.125 39.140 38.000 0.025 0.000 1.387 236 I HN 0.392 nan 8.210 nan 0.000 0.475 237 I N 6.040 126.744 120.570 0.224 0.000 2.359 237 I HA 0.419 4.590 4.170 0.002 0.000 0.284 237 I C 0.089 176.293 176.117 0.146 0.000 1.018 237 I CA 0.065 61.444 61.300 0.132 0.000 1.173 237 I CB 1.569 39.642 38.000 0.121 0.000 1.326 237 I HN 0.562 nan 8.210 nan 0.000 0.462 238 T N 2.143 116.751 114.554 0.090 0.000 2.769 238 T HA 0.191 4.542 4.350 0.002 0.000 0.306 238 T C -0.594 174.194 174.700 0.148 0.000 1.400 238 T CA -0.575 61.596 62.100 0.119 0.000 1.007 238 T CB 1.430 70.393 68.868 0.158 0.000 1.392 238 T HN 0.669 nan 8.240 nan 0.000 0.500 239 D N -0.096 120.428 120.400 0.207 0.000 2.325 239 D HA 0.311 4.952 4.640 0.002 0.000 0.225 239 D C 1.473 178.053 176.300 0.465 0.000 1.096 239 D CA 0.915 55.140 54.000 0.376 0.000 0.844 239 D CB -0.284 40.637 40.800 0.201 0.000 0.925 239 D HN 1.121 nan 8.370 nan 0.000 0.513 240 G N 1.266 110.251 108.800 0.308 0.000 2.498 240 G HA2 -0.336 3.626 3.960 0.002 0.000 0.229 240 G HA3 -0.336 3.626 3.960 0.002 0.000 0.229 240 G C 0.132 175.217 174.900 0.308 0.000 1.156 240 G CA 0.117 45.422 45.100 0.342 0.000 0.680 240 G HN 0.620 nan 8.290 nan 0.000 0.512 241 E N 1.449 121.791 120.200 0.236 0.000 2.328 241 E HA 0.532 4.883 4.350 0.002 0.000 0.265 241 E C 0.172 176.892 176.600 0.200 0.000 1.057 241 E CA 0.108 56.626 56.400 0.197 0.000 0.916 241 E CB 1.018 30.793 29.700 0.125 0.000 0.993 241 E HN 1.091 nan 8.360 nan 0.000 0.446 242 A N 3.296 126.268 122.820 0.254 0.000 2.324 242 A HA 0.354 4.675 4.320 0.002 0.000 0.330 242 A C 0.834 178.569 177.584 0.253 0.000 1.165 242 A CA -0.541 51.656 52.037 0.266 0.000 0.813 242 A CB 1.255 20.470 19.000 0.358 0.000 1.197 242 A HN 0.737 nan 8.150 nan 0.000 0.484 243 T N -1.484 113.201 114.554 0.220 0.000 3.107 243 T HA 0.171 4.522 4.350 0.002 0.000 0.249 243 T C 0.199 175.008 174.700 0.182 0.000 1.096 243 T CA 0.577 62.780 62.100 0.170 0.000 1.012 243 T CB -0.484 68.459 68.868 0.125 0.000 0.977 243 T HN 0.760 nan 8.240 nan 0.000 0.527 244 D N 1.132 121.691 120.400 0.265 0.000 2.553 244 D HA 0.628 5.270 4.640 0.002 0.000 0.249 244 D C -0.516 175.941 176.300 0.263 0.000 1.062 244 D CA -0.735 53.410 54.000 0.242 0.000 1.085 244 D CB 1.621 42.575 40.800 0.257 0.000 1.350 244 D HN 0.280 nan 8.370 nan 0.000 0.575 245 S N -2.486 113.231 115.700 0.029 0.000 2.720 245 S HA 0.931 5.402 4.470 0.002 0.000 0.287 245 S C 0.131 174.441 174.600 -0.483 0.000 1.168 245 S CA -0.279 57.679 58.200 -0.403 0.000 0.832 245 S CB 1.667 64.722 63.200 -0.242 0.000 1.166 245 S HN 1.487 nan 8.310 nan 0.000 0.493 246 G N 0.598 108.960 108.800 -0.729 0.000 2.357 246 G HA2 0.187 4.148 3.960 0.002 0.000 0.289 246 G HA3 0.187 4.148 3.960 0.002 0.000 0.289 246 G C -2.041 172.630 174.900 -0.382 0.000 1.302 246 G CA -0.515 44.350 45.100 -0.391 0.000 0.936 246 G HN 1.244 nan 8.290 nan 0.000 0.513 247 N N -0.657 117.962 118.700 -0.134 0.000 2.430 247 N HA 0.576 5.317 4.740 0.002 0.000 0.298 247 N C 0.377 175.927 175.510 0.066 0.000 1.130 247 N CA -0.526 52.502 53.050 -0.037 0.000 0.894 247 N CB 2.347 40.811 38.487 -0.038 0.000 1.209 247 N HN 1.123 nan 8.380 nan 0.000 0.503 248 I N -2.319 118.313 120.570 0.105 0.000 3.399 248 I HA 0.307 4.479 4.170 0.002 0.000 0.345 248 I C -0.422 175.718 176.117 0.039 0.000 1.512 248 I CA -0.606 60.758 61.300 0.106 0.000 1.047 248 I CB 0.174 38.274 38.000 0.167 0.000 1.552 248 I HN 0.175 nan 8.210 nan 0.000 0.494 249 D N 2.678 123.088 120.400 0.016 0.000 2.219 249 D HA -0.095 4.546 4.640 0.002 0.000 0.205 249 D C 2.229 178.520 176.300 -0.016 0.000 0.970 249 D CA 1.441 55.436 54.000 -0.008 0.000 0.851 249 D CB 0.347 41.139 40.800 -0.014 0.000 0.943 249 D HN 0.631 nan 8.370 nan 0.000 0.488 250 A N 0.498 123.314 122.820 -0.006 0.000 2.172 250 A HA 0.142 4.464 4.320 0.002 0.000 0.216 250 A C 1.958 179.529 177.584 -0.022 0.000 1.154 250 A CA 1.375 53.404 52.037 -0.013 0.000 0.701 250 A CB -0.077 18.922 19.000 -0.002 0.000 0.789 250 A HN 0.197 nan 8.150 nan 0.000 0.465 251 A N 0.044 122.852 122.820 -0.020 0.000 2.470 251 A HA 0.249 4.571 4.320 0.002 0.000 0.251 251 A C 1.672 179.215 177.584 -0.068 0.000 1.245 251 A CA 0.525 52.541 52.037 -0.034 0.000 0.932 251 A CB -0.255 18.742 19.000 -0.004 0.000 1.037 251 A HN 0.604 nan 8.150 nan 0.000 0.522 252 K N 1.099 121.459 120.400 -0.067 0.000 2.113 252 K HA -0.230 4.091 4.320 0.002 0.000 0.208 252 K C 0.845 177.374 176.600 -0.119 0.000 1.047 252 K CA 1.802 58.037 56.287 -0.087 0.000 0.928 252 K CB -0.459 31.998 32.500 -0.071 0.000 0.716 252 K HN 0.445 nan 8.250 nan 0.000 0.446 253 D N 1.153 121.477 120.400 -0.126 0.000 2.363 253 D HA -0.035 4.607 4.640 0.002 0.000 0.220 253 D C 0.741 176.921 176.300 -0.201 0.000 0.994 253 D CA 0.208 54.116 54.000 -0.153 0.000 0.890 253 D CB -0.192 40.519 40.800 -0.149 0.000 0.906 253 D HN 0.331 nan 8.370 nan 0.000 0.530 254 I N 1.503 121.951 120.570 -0.204 0.000 2.365 254 I HA 0.090 4.262 4.170 0.002 0.000 0.291 254 I C 0.332 176.339 176.117 -0.183 0.000 1.004 254 I CA -0.985 60.179 61.300 -0.227 0.000 1.311 254 I CB 1.596 39.483 38.000 -0.189 0.000 1.401 254 I HN -0.241 nan 8.210 nan 0.000 0.491 255 I N 6.684 127.158 120.570 -0.161 0.000 2.436 255 I HA 0.145 4.316 4.170 0.002 0.000 0.289 255 I C 0.432 176.456 176.117 -0.154 0.000 1.083 255 I CA 0.118 61.295 61.300 -0.204 0.000 1.372 255 I CB -0.262 37.696 38.000 -0.070 0.000 1.408 255 I HN 0.506 nan 8.210 nan 0.000 0.516 256 R N 6.590 126.912 120.500 -0.295 0.000 2.265 256 R HA 0.447 4.788 4.340 0.002 0.000 0.328 256 R C -1.263 174.971 176.300 -0.110 0.000 0.969 256 R CA -0.573 55.453 56.100 -0.123 0.000 0.832 256 R CB 0.998 31.247 30.300 -0.085 0.000 1.139 256 R HN 0.345 nan 8.270 nan 0.000 0.457 257 Y N 3.007 123.411 120.300 0.173 0.000 2.342 257 Y HA 0.392 4.943 4.550 0.003 0.000 0.334 257 Y C 0.343 176.346 175.900 0.173 0.000 1.067 257 Y CA -0.968 57.280 58.100 0.247 0.000 1.128 257 Y CB 1.376 39.982 38.460 0.243 0.000 1.200 257 Y HN 0.269 nan 8.280 nan 0.000 0.464 258 I N 5.274 126.024 120.570 0.299 0.000 2.406 258 I HA 0.284 4.456 4.170 0.002 0.000 0.290 258 I C -0.765 175.421 176.117 0.115 0.000 0.999 258 I CA -0.995 60.407 61.300 0.171 0.000 1.124 258 I CB 1.377 39.455 38.000 0.131 0.000 1.289 258 I HN 0.462 nan 8.210 nan 0.000 0.441 259 I N 5.144 125.748 120.570 0.056 0.000 2.354 259 I HA 0.339 4.510 4.170 0.002 0.000 0.286 259 I C 0.894 176.940 176.117 -0.118 0.000 1.007 259 I CA -0.313 60.964 61.300 -0.040 0.000 1.167 259 I CB 1.114 39.023 38.000 -0.151 0.000 1.320 259 I HN 0.586 nan 8.210 nan 0.000 0.458 260 G N 7.251 115.927 108.800 -0.206 0.000 2.380 260 G HA2 0.567 4.528 3.960 0.002 0.000 0.262 260 G HA3 0.567 4.528 3.960 0.002 0.000 0.262 260 G C -0.084 174.846 174.900 0.050 0.000 1.243 260 G CA -0.313 44.600 45.100 -0.311 0.000 0.865 260 G HN 0.535 nan 8.290 nan 0.000 0.513 261 I N 1.109 121.805 120.570 0.210 0.000 2.793 261 I HA 0.764 4.936 4.170 0.002 0.000 0.313 261 I C 0.946 177.243 176.117 0.300 0.000 0.998 261 I CA -0.167 61.245 61.300 0.187 0.000 1.140 261 I CB 1.523 39.592 38.000 0.114 0.000 1.327 261 I HN 0.936 nan 8.210 nan 0.000 0.491 262 G N 2.765 111.678 108.800 0.187 0.000 2.756 262 G HA2 -0.181 3.781 3.960 0.002 0.000 0.678 262 G HA3 -0.181 3.781 3.960 0.002 0.000 0.678 262 G C -0.188 174.824 174.900 0.187 0.000 1.349 262 G CA -0.222 44.983 45.100 0.175 0.000 0.847 262 G HN 0.885 nan 8.290 nan 0.000 0.548 263 K N -0.675 119.836 120.400 0.185 0.000 2.570 263 K HA 0.342 4.663 4.320 0.002 0.000 0.210 263 K C 0.559 177.098 176.600 -0.102 0.000 1.048 263 K CA 0.207 56.526 56.287 0.052 0.000 1.167 263 K CB 0.399 32.890 32.500 -0.016 0.000 0.892 263 K HN 0.526 nan 8.250 nan 0.000 0.480 264 H N -0.603 118.362 119.070 -0.176 0.000 2.592 264 H HA 0.231 4.788 4.556 0.002 0.000 0.279 264 H C -0.619 174.437 175.328 -0.453 0.000 1.089 264 H CA -0.337 55.518 56.048 -0.322 0.000 1.150 264 H CB 0.147 29.653 29.762 -0.427 0.000 1.575 264 H HN 0.160 nan 8.280 nan 0.000 0.547 265 F N 0.364 120.382 119.950 0.112 0.000 2.805 265 F HA 0.196 4.724 4.527 0.002 0.000 0.317 265 F C 1.407 177.238 175.800 0.052 0.000 1.146 265 F CA -0.372 57.676 58.000 0.081 0.000 1.265 265 F CB 0.791 39.841 39.000 0.084 0.000 0.992 265 F HN 0.027 nan 8.300 nan 0.000 0.511 266 Q N -0.388 119.501 119.800 0.148 0.000 2.170 266 Q HA -0.056 4.286 4.340 0.002 0.000 0.203 266 Q C 1.154 177.211 176.000 0.095 0.000 0.976 266 Q CA 0.977 56.838 55.803 0.097 0.000 0.858 266 Q CB -0.204 28.554 28.738 0.034 0.000 0.907 266 Q HN 0.249 nan 8.270 nan 0.000 0.433 267 T N 0.046 114.661 114.554 0.102 0.000 2.943 267 T HA 0.183 4.534 4.350 0.002 0.000 0.284 267 T C 1.030 175.800 174.700 0.117 0.000 1.015 267 T CA -0.666 61.488 62.100 0.090 0.000 1.042 267 T CB 1.024 69.929 68.868 0.062 0.000 1.055 267 T HN -0.152 nan 8.240 nan 0.000 0.500 268 K N 2.105 122.563 120.400 0.097 0.000 2.097 268 K HA -0.075 4.247 4.320 0.002 0.000 0.206 268 K C 1.859 178.520 176.600 0.101 0.000 1.049 268 K CA 1.471 57.823 56.287 0.108 0.000 0.933 268 K CB -0.051 32.507 32.500 0.096 0.000 0.717 268 K HN 0.595 nan 8.250 nan 0.000 0.442 269 E N 0.486 120.734 120.200 0.080 0.000 2.110 269 E HA -0.125 4.226 4.350 0.002 0.000 0.193 269 E C 1.945 178.581 176.600 0.059 0.000 0.988 269 E CA 1.586 58.021 56.400 0.058 0.000 0.804 269 E CB -0.276 29.454 29.700 0.049 0.000 0.745 269 E HN 0.342 nan 8.360 nan 0.000 0.458 270 S N 0.307 116.071 115.700 0.106 0.000 2.423 270 S HA -0.178 4.294 4.470 0.002 0.000 0.231 270 S C 1.801 176.571 174.600 0.284 0.000 1.014 270 S CA 0.736 59.034 58.200 0.163 0.000 0.965 270 S CB -0.194 63.102 63.200 0.161 0.000 0.785 270 S HN 0.214 nan 8.310 nan 0.000 0.495 271 Q N 0.588 120.516 119.800 0.213 0.000 2.436 271 Q HA 0.068 4.409 4.340 0.002 0.000 0.209 271 Q C 1.836 177.750 176.000 -0.143 0.000 0.965 271 Q CA 0.558 56.428 55.803 0.111 0.000 0.910 271 Q CB -0.081 28.714 28.738 0.096 0.000 0.980 271 Q HN 0.621 nan 8.270 nan 0.000 0.491 272 E N 0.113 120.131 120.200 -0.304 0.000 2.171 272 E HA -0.184 4.168 4.350 0.002 0.000 0.197 272 E C 2.027 178.378 176.600 -0.415 0.000 0.997 272 E CA 1.777 57.707 56.400 -0.784 0.000 0.810 272 E CB -0.080 29.420 29.700 -0.333 0.000 0.738 272 E HN 0.518 nan 8.360 nan 0.000 0.467 273 T N -1.325 113.183 114.554 -0.077 0.000 3.007 273 T HA -0.043 4.308 4.350 0.002 0.000 0.270 273 T C 1.898 176.662 174.700 0.106 0.000 1.107 273 T CA 0.534 62.671 62.100 0.062 0.000 1.118 273 T CB -0.155 68.833 68.868 0.201 0.000 0.889 273 T HN 0.085 nan 8.240 nan 0.000 0.506 274 L N -0.732 120.536 121.223 0.075 0.000 2.513 274 L HA 0.261 4.603 4.340 0.002 0.000 0.222 274 L C 2.539 179.552 176.870 0.239 0.000 1.096 274 L CA 0.195 55.148 54.840 0.189 0.000 0.857 274 L CB -0.539 41.544 42.059 0.039 0.000 1.026 274 L HN 0.356 nan 8.230 nan 0.000 0.469 275 H N 1.494 120.594 119.070 0.050 0.000 2.319 275 H HA -0.229 4.328 4.556 0.002 0.000 0.297 275 H C 2.089 177.392 175.328 -0.042 0.000 1.097 275 H CA 1.667 57.727 56.048 0.020 0.000 1.285 275 H CB 0.044 29.816 29.762 0.017 0.000 1.368 275 H HN 0.381 nan 8.280 nan 0.000 0.495 276 K N 0.722 121.107 120.400 -0.024 0.000 2.211 276 K HA -0.149 4.172 4.320 0.002 0.000 0.204 276 K C 1.116 177.568 176.600 -0.248 0.000 1.047 276 K CA 1.722 57.892 56.287 -0.195 0.000 0.935 276 K CB -0.191 32.119 32.500 -0.317 0.000 0.728 276 K HN 0.229 nan 8.250 nan 0.000 0.452 277 F N 1.488 121.449 119.950 0.019 0.000 2.698 277 F HA 0.291 4.820 4.527 0.003 0.000 0.295 277 F C 1.390 177.159 175.800 -0.052 0.000 1.124 277 F CA -0.217 57.754 58.000 -0.048 0.000 1.426 277 F CB 0.006 38.943 39.000 -0.104 0.000 1.120 277 F HN 0.047 nan 8.300 nan 0.000 0.583 278 A N -0.319 122.571 122.820 0.117 0.000 2.264 278 A HA 0.594 4.915 4.320 0.002 0.000 0.304 278 A C 0.563 178.038 177.584 -0.182 0.000 1.100 278 A CA -0.444 51.592 52.037 -0.001 0.000 0.839 278 A CB 0.197 19.246 19.000 0.082 0.000 1.121 278 A HN 0.056 nan 8.150 nan 0.000 0.496 279 S N 0.541 115.953 115.700 -0.481 0.000 2.600 279 S HA 0.320 4.792 4.470 0.002 0.000 0.265 279 S C -0.034 174.194 174.600 -0.619 0.000 1.325 279 S CA -0.407 57.321 58.200 -0.785 0.000 1.002 279 S CB 0.305 62.570 63.200 -1.557 0.000 0.921 279 S HN 0.548 nan 8.310 nan 0.000 0.554 280 K N 2.411 122.569 120.400 -0.403 0.000 2.123 280 K HA 0.442 4.764 4.320 0.002 0.000 0.259 280 K C -2.552 174.113 176.600 0.109 0.000 0.960 280 K CA -2.447 53.781 56.287 -0.098 0.000 0.872 280 K CB 0.202 32.651 32.500 -0.086 0.000 1.079 280 K HN 0.398 nan 8.250 nan 0.000 0.440 281 P HA 0.106 nan 4.420 nan 0.000 0.276 281 P C 0.328 177.713 177.300 0.141 0.000 1.235 281 P CA -0.114 63.043 63.100 0.095 0.000 0.772 281 P CB 1.007 32.738 31.700 0.051 0.000 0.871 282 A N 4.165 126.958 122.820 -0.045 0.000 1.927 282 A HA -0.238 4.084 4.320 0.002 0.000 0.220 282 A C 2.214 179.744 177.584 -0.091 0.000 1.185 282 A CA 2.459 54.413 52.037 -0.139 0.000 0.639 282 A CB -1.600 17.054 19.000 -0.577 0.000 0.820 282 A HN 0.676 nan 8.150 nan 0.000 0.451 283 S N -0.332 115.286 115.700 -0.136 0.000 2.465 283 S HA -0.168 4.303 4.470 0.002 0.000 0.241 283 S C 1.300 175.902 174.600 0.003 0.000 1.000 283 S CA 1.493 59.677 58.200 -0.027 0.000 0.964 283 S CB -0.354 62.837 63.200 -0.017 0.000 0.763 283 S HN 0.741 nan 8.310 nan 0.000 0.512 284 E N -0.625 119.561 120.200 -0.022 0.000 2.476 284 E HA 0.231 4.583 4.350 0.002 0.000 0.199 284 E C 0.106 176.489 176.600 -0.362 0.000 1.021 284 E CA 0.090 56.379 56.400 -0.185 0.000 0.907 284 E CB 0.150 29.672 29.700 -0.297 0.000 0.974 284 E HN 0.651 nan 8.360 nan 0.000 0.489 285 F N 0.268 120.223 119.950 0.008 0.000 2.661 285 F HA 0.190 4.718 4.527 0.002 0.000 0.306 285 F C 0.189 176.062 175.800 0.121 0.000 1.094 285 F CA -0.214 57.791 58.000 0.010 0.000 1.254 285 F CB 1.216 40.083 39.000 -0.221 0.000 1.040 285 F HN -0.252 nan 8.300 nan 0.000 0.562 286 V N 0.753 120.801 119.914 0.224 0.000 2.540 286 V HA 0.578 4.700 4.120 0.002 0.000 0.302 286 V C -0.142 176.033 176.094 0.135 0.000 1.035 286 V CA -1.155 61.256 62.300 0.185 0.000 0.873 286 V CB 1.471 33.408 31.823 0.190 0.000 0.992 286 V HN 0.348 nan 8.190 nan 0.000 0.428 287 c N 3.874 122.538 118.600 0.107 0.000 3.336 287 c HA 0.809 5.381 4.570 0.002 0.000 0.339 287 c C -0.448 173.663 174.090 0.035 0.000 1.468 287 c CA -1.158 55.222 56.329 0.086 0.000 1.287 287 c CB 1.112 43.703 42.510 0.134 0.000 1.682 287 c HN 0.945 nan 8.230 nan 0.000 0.451 288 I N -0.326 120.278 120.570 0.057 0.000 2.783 288 I HA 0.559 4.731 4.170 0.002 0.000 0.312 288 I C 1.101 177.251 176.117 0.055 0.000 0.988 288 I CA -0.758 60.571 61.300 0.048 0.000 1.182 288 I CB 0.796 38.853 38.000 0.095 0.000 1.368 288 I HN 0.766 nan 8.210 nan 0.000 0.511 289 L N 2.133 123.352 121.223 -0.006 0.000 2.042 289 L HA -0.178 4.163 4.340 0.002 0.000 0.210 289 L C 1.923 178.879 176.870 0.143 0.000 1.076 289 L CA 2.100 56.887 54.840 -0.089 0.000 0.749 289 L CB -0.945 41.040 42.059 -0.124 0.000 0.893 289 L HN 0.948 nan 8.230 nan 0.000 0.432 290 D N -1.375 119.098 120.400 0.121 0.000 2.103 290 D HA -0.214 4.427 4.640 0.002 0.000 0.190 290 D C 2.014 178.369 176.300 0.092 0.000 0.997 290 D CA 2.311 56.385 54.000 0.123 0.000 0.833 290 D CB -0.028 40.810 40.800 0.064 0.000 0.961 290 D HN 0.558 nan 8.370 nan 0.000 0.447 291 T N -2.616 111.920 114.554 -0.029 0.000 3.023 291 T HA 0.040 4.392 4.350 0.002 0.000 0.249 291 T C 1.276 175.523 174.700 -0.755 0.000 1.050 291 T CA 0.455 62.345 62.100 -0.349 0.000 1.088 291 T CB -0.758 67.995 68.868 -0.192 0.000 0.946 291 T HN 0.371 nan 8.240 nan 0.000 0.480 292 F N 1.969 121.990 119.950 0.119 0.000 3.019 292 F HA -0.236 4.292 4.527 0.002 0.000 0.259 292 F C 0.396 176.297 175.800 0.167 0.000 0.976 292 F CA 0.132 58.236 58.000 0.172 0.000 0.876 292 F CB -2.924 36.293 39.000 0.362 0.000 0.784 292 F HN 0.259 nan 8.300 nan 0.000 0.786 293 E N 0.476 120.698 120.200 0.036 0.000 2.153 293 E HA -0.211 4.140 4.350 0.002 0.000 0.194 293 E C 2.267 178.932 176.600 0.109 0.000 0.988 293 E CA 1.670 58.090 56.400 0.034 0.000 0.811 293 E CB -0.291 29.405 29.700 -0.007 0.000 0.746 293 E HN 0.906 nan 8.360 nan 0.000 0.466 294 c N -0.197 118.488 118.600 0.141 0.000 2.449 294 c HA 0.060 4.632 4.570 0.002 0.000 0.283 294 c C 2.065 176.222 174.090 0.113 0.000 1.453 294 c CA -0.108 56.304 56.329 0.137 0.000 1.779 294 c CB -1.132 41.493 42.510 0.192 0.000 1.779 294 c HN 0.267 nan 8.230 nan 0.000 0.546 295 L N 1.319 122.617 121.223 0.125 0.000 2.592 295 L HA 0.047 4.389 4.340 0.002 0.000 0.227 295 L C 2.740 179.566 176.870 -0.073 0.000 1.127 295 L CA 0.636 55.429 54.840 -0.077 0.000 0.884 295 L CB -0.497 41.611 42.059 0.081 0.000 1.065 295 L HN 0.497 nan 8.230 nan 0.000 0.457 296 K N -0.239 120.238 120.400 0.128 0.000 2.107 296 K HA -0.270 4.051 4.320 0.002 0.000 0.211 296 K C 1.090 177.732 176.600 0.070 0.000 1.049 296 K CA 2.190 58.590 56.287 0.189 0.000 0.927 296 K CB -0.380 32.200 32.500 0.133 0.000 0.714 296 K HN 0.109 nan 8.250 nan 0.000 0.452 297 D N 0.678 121.070 120.400 -0.014 0.000 2.218 297 D HA -0.088 4.553 4.640 0.002 0.000 0.204 297 D C 1.787 178.043 176.300 -0.073 0.000 0.976 297 D CA 0.765 54.759 54.000 -0.011 0.000 0.853 297 D CB -0.113 40.698 40.800 0.019 0.000 0.939 297 D HN 0.128 nan 8.370 nan 0.000 0.481 298 L N -0.511 120.538 121.223 -0.289 0.000 2.131 298 L HA -0.064 4.277 4.340 0.002 0.000 0.210 298 L C 0.950 177.559 176.870 -0.435 0.000 1.092 298 L CA 1.046 55.634 54.840 -0.419 0.000 0.759 298 L CB -0.569 41.011 42.059 -0.799 0.000 0.903 298 L HN 0.013 nan 8.230 nan 0.000 0.435 299 F N -0.734 119.209 119.950 -0.011 0.000 2.752 299 F HA 0.277 4.806 4.527 0.002 0.000 0.332 299 F C 0.721 176.537 175.800 0.026 0.000 1.188 299 F CA -0.366 57.628 58.000 -0.010 0.000 1.296 299 F CB -0.576 38.425 39.000 0.002 0.000 1.526 299 F HN -0.168 nan 8.300 nan 0.000 0.576 300 T N 0.000 114.643 114.554 0.148 0.000 3.816 300 T HA 0.000 4.351 4.350 0.002 0.000 0.228 300 T CA 0.000 62.172 62.100 0.120 0.000 1.349 300 T CB 0.000 68.921 68.868 0.088 0.000 0.612 300 T HN 0.000 nan 8.240 nan 0.000 0.658