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 1xdd_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 0.000 174.849 174.900 -0.085 0.000 0.946 128 G CA 0.000 45.172 45.100 0.121 0.000 0.502 129 N N 1.156 119.776 118.700 -0.133 0.000 3.245 129 N HA 0.368 5.108 4.740 0.000 0.000 0.296 129 N C -0.661 174.672 175.510 -0.296 0.000 1.254 129 N CA 0.009 52.955 53.050 -0.174 0.000 1.190 129 N CB 0.479 38.903 38.487 -0.105 0.000 1.460 129 N HN -0.034 nan 8.380 nan 0.000 0.538 130 V N 1.509 121.110 119.914 -0.521 0.000 2.588 130 V HA 0.248 4.368 4.120 0.000 0.000 0.304 130 V C -0.741 175.005 176.094 -0.581 0.000 1.042 130 V CA -0.930 60.981 62.300 -0.649 0.000 0.877 130 V CB 1.960 33.079 31.823 -1.174 0.000 0.996 130 V HN 0.311 nan 8.190 nan 0.000 0.425 131 D N 4.238 124.425 120.400 -0.355 0.000 2.373 131 D HA 0.505 5.145 4.640 0.000 0.000 0.227 131 D C -0.567 175.743 176.300 0.016 0.000 1.091 131 D CA 0.099 53.937 54.000 -0.270 0.000 0.840 131 D CB 1.882 42.481 40.800 -0.335 0.000 1.060 131 D HN 0.416 nan 8.370 nan 0.000 0.502 132 L N 2.581 123.783 121.223 -0.036 0.000 2.341 132 L HA 0.561 4.901 4.340 0.000 0.000 0.278 132 L C -1.268 175.597 176.870 -0.009 0.000 1.005 132 L CA -0.714 54.114 54.840 -0.020 0.000 0.818 132 L CB 1.578 43.550 42.059 -0.146 0.000 1.259 132 L HN 0.026 nan 8.230 nan 0.000 0.418 133 V N 4.897 124.788 119.914 -0.039 0.000 2.448 133 V HA 0.400 4.520 4.120 0.000 0.000 0.295 133 V C -0.528 175.504 176.094 -0.104 0.000 1.025 133 V CA -0.369 61.846 62.300 -0.142 0.000 0.859 133 V CB 1.536 33.242 31.823 -0.196 0.000 0.988 133 V HN 0.494 nan 8.190 nan 0.000 0.431 134 F N 5.132 125.150 119.950 0.113 0.000 2.411 134 F HA 0.525 5.052 4.527 0.000 0.000 0.350 134 F C -0.043 175.894 175.800 0.228 0.000 1.114 134 F CA -0.465 57.649 58.000 0.190 0.000 1.135 134 F CB 1.399 40.504 39.000 0.175 0.000 1.120 134 F HN 0.295 nan 8.300 nan 0.000 0.495 135 L N 7.310 128.787 121.223 0.424 0.000 2.295 135 L HA 0.492 4.833 4.340 0.000 0.000 0.281 135 L C -1.032 176.164 176.870 0.542 0.000 1.018 135 L CA -0.738 54.315 54.840 0.355 0.000 0.841 135 L CB -0.040 42.095 42.059 0.128 0.000 1.218 135 L HN 0.414 nan 8.230 nan 0.000 0.424 136 F N 1.622 121.801 119.950 0.383 0.000 2.495 136 F HA 0.564 5.091 4.527 0.000 0.000 0.327 136 F C -0.034 175.801 175.800 0.058 0.000 1.103 136 F CA -1.044 57.111 58.000 0.259 0.000 0.949 136 F CB 0.851 39.913 39.000 0.104 0.000 1.142 136 F HN 0.411 nan 8.300 nan 0.000 0.457 137 D N 2.389 122.746 120.400 -0.072 0.000 2.383 137 D HA 0.215 4.855 4.640 0.000 0.000 0.252 137 D C 0.468 176.677 176.300 -0.152 0.000 1.166 137 D CA 0.206 53.849 54.000 -0.595 0.000 0.879 137 D CB 1.671 42.342 40.800 -0.215 0.000 1.164 137 D HN 0.944 nan 8.370 nan 0.000 0.462 138 G N 2.307 110.955 108.800 -0.253 0.000 4.044 138 G HA2 0.141 4.101 3.960 0.000 0.000 0.297 138 G HA3 0.141 4.101 3.960 0.000 0.000 0.297 138 G C 0.467 175.402 174.900 0.059 0.000 1.101 138 G CA -0.171 44.953 45.100 0.039 0.000 0.884 138 G HN 0.485 nan 8.290 nan 0.000 0.538 139 S N -0.169 115.519 115.700 -0.020 0.000 2.589 139 S HA 0.203 4.673 4.470 0.000 0.000 0.265 139 S C 1.873 176.483 174.600 0.016 0.000 1.342 139 S CA -0.014 58.162 58.200 -0.040 0.000 1.005 139 S CB 0.865 64.023 63.200 -0.070 0.000 0.909 139 S HN 0.430 nan 8.310 nan 0.000 0.555 140 M N 0.761 120.313 119.600 -0.079 0.000 2.549 140 M HA -0.042 4.438 4.480 0.000 0.000 0.260 140 M C 1.666 177.943 176.300 -0.037 0.000 1.076 140 M CA 1.547 56.779 55.300 -0.113 0.000 1.090 140 M CB -0.961 31.573 32.600 -0.110 0.000 1.418 140 M HN 0.734 nan 8.290 nan 0.000 0.486 141 S N 1.267 116.971 115.700 0.008 0.000 2.428 141 S HA 0.115 4.585 4.470 0.000 0.000 0.230 141 S C 0.901 175.551 174.600 0.084 0.000 1.014 141 S CA 0.128 58.363 58.200 0.057 0.000 0.957 141 S CB -0.778 62.458 63.200 0.059 0.000 0.784 141 S HN 0.574 nan 8.310 nan 0.000 0.499 142 L N 2.862 124.147 121.223 0.104 0.000 2.360 142 L HA 0.251 4.591 4.340 0.000 0.000 0.276 142 L C 0.366 177.278 176.870 0.071 0.000 1.121 142 L CA -0.587 54.293 54.840 0.067 0.000 0.845 142 L CB 0.530 42.634 42.059 0.075 0.000 1.143 142 L HN 0.214 nan 8.230 nan 0.000 0.452 143 Q N 4.188 123.962 119.800 -0.043 0.000 2.417 143 Q HA 0.133 4.473 4.340 0.000 0.000 0.241 143 Q C -1.550 174.433 176.000 -0.028 0.000 1.008 143 Q CA -1.839 53.943 55.803 -0.035 0.000 0.901 143 Q CB 0.280 28.977 28.738 -0.068 0.000 1.259 143 Q HN 0.317 nan 8.270 nan 0.000 0.489 144 P HA -0.203 nan 4.420 nan 0.000 0.216 144 P C 0.779 178.085 177.300 0.009 0.000 1.150 144 P CA 1.688 64.813 63.100 0.040 0.000 0.843 144 P CB 0.174 31.892 31.700 0.030 0.000 0.787 145 D N -0.369 120.004 120.400 -0.045 0.000 2.234 145 D HA -0.139 4.501 4.640 0.000 0.000 0.205 145 D C 1.416 177.634 176.300 -0.136 0.000 0.962 145 D CA 0.907 54.869 54.000 -0.064 0.000 0.855 145 D CB -0.494 40.275 40.800 -0.053 0.000 0.951 145 D HN 0.242 nan 8.370 nan 0.000 0.500 146 E N -0.118 119.917 120.200 -0.274 0.000 2.047 146 E HA -0.106 4.244 4.350 0.000 0.000 0.191 146 E C 1.862 178.257 176.600 -0.341 0.000 0.987 146 E CA 0.625 56.654 56.400 -0.618 0.000 0.799 146 E CB -0.359 28.563 29.700 -1.297 0.000 0.752 146 E HN 0.194 nan 8.360 nan 0.000 0.449 147 F N 2.164 121.896 119.950 -0.362 0.000 2.126 147 F HA -0.267 4.260 4.527 0.000 0.000 0.299 147 F C 2.516 178.200 175.800 -0.193 0.000 1.096 147 F CA 1.848 59.669 58.000 -0.297 0.000 1.255 147 F CB -0.159 38.561 39.000 -0.466 0.000 0.997 147 F HN -0.066 nan 8.300 nan 0.000 0.479 148 Q N 0.777 120.518 119.800 -0.098 0.000 2.124 148 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 148 Q C 2.062 177.955 176.000 -0.179 0.000 0.977 148 Q CA 1.956 57.663 55.803 -0.160 0.000 0.850 148 Q CB -0.262 28.436 28.738 -0.066 0.000 0.901 148 Q HN 0.403 nan 8.270 nan 0.000 0.429 149 K N -0.341 119.991 120.400 -0.113 0.000 2.147 149 K HA -0.084 4.236 4.320 0.000 0.000 0.205 149 K C 1.995 178.562 176.600 -0.055 0.000 1.049 149 K CA 1.311 57.568 56.287 -0.050 0.000 0.936 149 K CB -0.153 32.375 32.500 0.048 0.000 0.722 149 K HN 0.283 nan 8.250 nan 0.000 0.446 150 I N 1.032 121.539 120.570 -0.106 0.000 2.179 150 I HA -0.307 3.863 4.170 0.000 0.000 0.242 150 I C 2.150 178.071 176.117 -0.327 0.000 1.088 150 I CA 1.306 62.511 61.300 -0.157 0.000 1.357 150 I CB -0.294 37.601 38.000 -0.174 0.000 1.051 150 I HN 0.125 nan 8.210 nan 0.000 0.409 151 L N 0.188 121.116 121.223 -0.492 0.000 2.046 151 L HA -0.230 4.110 4.340 0.000 0.000 0.208 151 L C 2.218 178.856 176.870 -0.387 0.000 1.077 151 L CA 1.272 55.785 54.840 -0.545 0.000 0.747 151 L CB -0.754 40.991 42.059 -0.524 0.000 0.896 151 L HN 0.254 nan 8.230 nan 0.000 0.432 152 D N -0.150 120.085 120.400 -0.275 0.000 2.123 152 D HA -0.229 4.411 4.640 0.000 0.000 0.196 152 D C 1.891 178.038 176.300 -0.254 0.000 0.992 152 D CA 1.189 55.048 54.000 -0.234 0.000 0.833 152 D CB -0.277 40.428 40.800 -0.158 0.000 0.954 152 D HN 0.194 nan 8.370 nan 0.000 0.455 153 F N 1.144 120.893 119.950 -0.335 0.000 2.095 153 F HA -0.200 4.327 4.527 0.000 0.000 0.298 153 F C 2.323 177.858 175.800 -0.443 0.000 1.104 153 F CA 1.405 59.200 58.000 -0.342 0.000 1.232 153 F CB -0.294 38.570 39.000 -0.227 0.000 0.987 153 F HN -0.134 nan 8.300 nan 0.000 0.475 154 M N 0.042 119.270 119.600 -0.620 0.000 2.117 154 M HA -0.227 4.253 4.480 0.000 0.000 0.262 154 M C 2.145 178.005 176.300 -0.733 0.000 1.065 154 M CA 1.848 56.527 55.300 -1.035 0.000 1.114 154 M CB -0.498 31.402 32.600 -1.167 0.000 1.361 154 M HN 0.046 nan 8.290 nan 0.000 0.408 155 K N 0.246 120.328 120.400 -0.531 0.000 2.057 155 K HA -0.166 4.154 4.320 0.000 0.000 0.207 155 K C 1.568 177.917 176.600 -0.417 0.000 1.049 155 K CA 1.446 57.495 56.287 -0.398 0.000 0.931 155 K CB -0.260 32.052 32.500 -0.313 0.000 0.714 155 K HN 0.255 nan 8.250 nan 0.000 0.440 156 D N 0.534 120.605 120.400 -0.547 0.000 2.104 156 D HA -0.148 4.492 4.640 0.000 0.000 0.194 156 D C 1.983 177.956 176.300 -0.546 0.000 0.994 156 D CA 1.025 54.596 54.000 -0.715 0.000 0.830 156 D CB -0.362 39.641 40.800 -1.328 0.000 0.959 156 D HN -0.076 nan 8.370 nan 0.000 0.452 157 V N 0.814 120.399 119.914 -0.548 0.000 2.295 157 V HA -0.265 3.855 4.120 0.000 0.000 0.246 157 V C 2.537 178.506 176.094 -0.209 0.000 1.049 157 V CA 1.495 63.658 62.300 -0.228 0.000 1.024 157 V CB -0.418 31.263 31.823 -0.237 0.000 0.648 157 V HN 0.214 nan 8.190 nan 0.000 0.447 158 M N -0.759 118.601 119.600 -0.400 0.000 2.117 158 M HA -0.228 4.252 4.480 0.000 0.000 0.262 158 M C 2.295 178.498 176.300 -0.163 0.000 1.065 158 M CA 1.949 56.926 55.300 -0.537 0.000 1.114 158 M CB -0.481 31.786 32.600 -0.555 0.000 1.361 158 M HN 0.215 nan 8.290 nan 0.000 0.408 159 K N 0.218 120.537 120.400 -0.135 0.000 2.026 159 K HA -0.206 4.114 4.320 0.000 0.000 0.208 159 K C 1.992 178.603 176.600 0.018 0.000 1.048 159 K CA 1.436 57.695 56.287 -0.046 0.000 0.929 159 K CB -0.193 32.259 32.500 -0.080 0.000 0.713 159 K HN 0.024 nan 8.250 nan 0.000 0.439 160 K N 1.411 121.835 120.400 0.039 0.000 2.074 160 K HA -0.132 4.188 4.320 0.000 0.000 0.209 160 K C 1.348 177.977 176.600 0.048 0.000 1.048 160 K CA 1.483 57.819 56.287 0.081 0.000 0.926 160 K CB -0.090 32.506 32.500 0.161 0.000 0.713 160 K HN 0.092 nan 8.250 nan 0.000 0.444 161 L N 1.285 122.537 121.223 0.049 0.000 2.653 161 L HA 0.188 4.528 4.340 0.000 0.000 0.231 161 L C 0.125 177.117 176.870 0.202 0.000 1.153 161 L CA -0.450 54.425 54.840 0.058 0.000 0.933 161 L CB 0.007 42.041 42.059 -0.043 0.000 1.175 161 L HN 0.124 nan 8.230 nan 0.000 0.473 162 S N -0.632 115.186 115.700 0.196 0.000 2.585 162 S HA 0.155 4.625 4.470 0.000 0.000 0.273 162 S C 0.870 175.577 174.600 0.178 0.000 1.339 162 S CA -0.503 57.847 58.200 0.249 0.000 1.028 162 S CB 0.790 64.098 63.200 0.180 0.000 0.906 162 S HN 0.457 nan 8.310 nan 0.000 0.528 163 N N -1.076 117.730 118.700 0.176 0.000 2.878 163 N HA -0.162 4.578 4.740 0.000 0.000 0.247 163 N C 0.237 175.826 175.510 0.132 0.000 1.021 163 N CA 1.644 54.769 53.050 0.124 0.000 0.873 163 N CB -2.491 36.048 38.487 0.087 0.000 1.128 163 N HN 1.052 nan 8.380 nan 0.000 0.571 164 T N -4.524 110.136 114.554 0.177 0.000 2.889 164 T HA 0.554 4.904 4.350 0.000 0.000 0.278 164 T C 1.045 175.872 174.700 0.212 0.000 0.995 164 T CA -0.285 61.926 62.100 0.184 0.000 0.966 164 T CB 1.606 70.600 68.868 0.210 0.000 1.237 164 T HN -0.085 nan 8.240 nan 0.000 0.591 165 S N -0.283 115.534 115.700 0.194 0.000 2.650 165 S HA 0.182 4.652 4.470 0.000 0.000 0.219 165 S C -0.244 174.416 174.600 0.101 0.000 0.960 165 S CA -0.316 57.963 58.200 0.131 0.000 0.925 165 S CB -0.861 62.374 63.200 0.059 0.000 0.775 165 S HN 0.539 nan 8.310 nan 0.000 0.525 166 Y N 2.838 123.119 120.300 -0.033 0.000 2.610 166 Y HA 0.138 4.688 4.550 0.000 0.000 0.332 166 Y C 1.027 176.782 175.900 -0.242 0.000 1.201 166 Y CA 0.134 58.095 58.100 -0.231 0.000 1.465 166 Y CB 0.255 38.509 38.460 -0.343 0.000 1.283 166 Y HN 0.200 nan 8.280 nan 0.000 0.563 167 Q N 2.600 122.213 119.800 -0.311 0.000 2.345 167 Q HA 0.547 4.887 4.340 0.000 0.000 0.268 167 Q C -1.539 174.160 176.000 -0.503 0.000 1.054 167 Q CA -0.811 54.872 55.803 -0.199 0.000 0.835 167 Q CB 1.996 30.758 28.738 0.039 0.000 1.339 167 Q HN 0.525 nan 8.270 nan 0.000 0.447 168 F N 0.222 120.070 119.950 -0.169 0.000 2.561 168 F HA 0.809 5.336 4.527 0.000 0.000 0.321 168 F C -0.065 175.755 175.800 0.034 0.000 1.065 168 F CA -0.818 57.154 58.000 -0.047 0.000 0.934 168 F CB 1.978 40.891 39.000 -0.146 0.000 1.215 168 F HN 0.542 nan 8.300 nan 0.000 0.471 169 A N 1.078 123.806 122.820 -0.154 0.000 2.515 169 A HA 0.960 5.281 4.320 0.000 0.000 0.296 169 A C -1.723 175.496 177.584 -0.608 0.000 1.094 169 A CA -0.694 50.936 52.037 -0.678 0.000 0.718 169 A CB 1.542 19.810 19.000 -1.219 0.000 1.307 169 A HN 1.125 nan 8.150 nan 0.000 0.408 170 A N 0.518 122.792 122.820 -0.911 0.000 2.398 170 A HA 0.699 5.019 4.320 0.000 0.000 0.301 170 A C -1.301 176.229 177.584 -0.090 0.000 1.041 170 A CA -0.440 51.420 52.037 -0.296 0.000 0.711 170 A CB 1.432 20.283 19.000 -0.249 0.000 1.240 170 A HN 1.385 nan 8.150 nan 0.000 0.420 171 V N 2.574 122.552 119.914 0.107 0.000 2.487 171 V HA 0.438 4.558 4.120 0.000 0.000 0.298 171 V C -0.022 175.987 176.094 -0.142 0.000 1.028 171 V CA -0.491 61.843 62.300 0.055 0.000 0.860 171 V CB 1.598 33.483 31.823 0.104 0.000 0.991 171 V HN 0.982 nan 8.190 nan 0.000 0.427 172 Q N 4.269 123.850 119.800 -0.365 0.000 2.241 172 Q HA 0.637 4.977 4.340 0.000 0.000 0.254 172 Q C -1.421 174.465 176.000 -0.191 0.000 0.917 172 Q CA -0.548 54.776 55.803 -0.798 0.000 0.919 172 Q CB 1.500 29.853 28.738 -0.641 0.000 1.237 172 Q HN 0.731 nan 8.270 nan 0.000 0.434 173 F N 1.160 120.948 119.950 -0.270 0.000 2.565 173 F HA 0.766 5.293 4.527 0.000 0.000 0.313 173 F C -0.466 175.304 175.800 -0.050 0.000 1.091 173 F CA -0.656 57.307 58.000 -0.061 0.000 0.915 173 F CB 1.857 40.907 39.000 0.083 0.000 1.208 173 F HN 0.501 nan 8.300 nan 0.000 0.453 174 S N 1.245 116.909 115.700 -0.060 0.000 4.274 174 S HA 0.204 4.674 4.470 0.000 0.000 0.171 174 S C 1.120 175.720 174.600 -0.001 0.000 1.154 174 S CA 0.687 58.809 58.200 -0.130 0.000 1.145 174 S CB 0.395 63.498 63.200 -0.163 0.000 1.986 174 S HN 0.774 nan 8.310 nan 0.000 0.795 175 T N 1.212 115.714 114.554 -0.088 0.000 2.851 175 T HA 0.272 4.622 4.350 0.000 0.000 0.262 175 T C 0.961 175.487 174.700 -0.291 0.000 1.043 175 T CA 1.165 63.203 62.100 -0.103 0.000 1.140 175 T CB -0.168 68.637 68.868 -0.105 0.000 0.872 175 T HN 0.308 nan 8.240 nan 0.000 0.446 176 S N -1.017 114.417 115.700 -0.443 0.000 2.801 176 S HA 0.687 5.157 4.470 0.000 0.000 0.312 176 S C -1.871 172.171 174.600 -0.930 0.000 1.112 176 S CA -0.893 56.749 58.200 -0.929 0.000 0.943 176 S CB 0.635 63.513 63.200 -0.537 0.000 1.269 176 S HN 0.320 nan 8.310 nan 0.000 0.558 177 Y N 0.607 120.755 120.300 -0.253 0.000 2.406 177 Y HA 0.608 5.158 4.550 0.000 0.000 0.340 177 Y C -0.237 175.414 175.900 -0.415 0.000 0.975 177 Y CA -0.865 56.981 58.100 -0.423 0.000 1.056 177 Y CB 1.484 39.386 38.460 -0.930 0.000 1.210 177 Y HN 0.471 nan 8.280 nan 0.000 0.448 178 K N 1.457 121.783 120.400 -0.124 0.000 2.471 178 K HA 0.441 4.761 4.320 0.000 0.000 0.252 178 K C -1.231 175.401 176.600 0.052 0.000 0.938 178 K CA -0.574 55.693 56.287 -0.034 0.000 0.796 178 K CB 1.579 34.067 32.500 -0.019 0.000 1.161 178 K HN 0.716 nan 8.250 nan 0.000 0.425 179 T N 4.186 118.824 114.554 0.140 0.000 2.743 179 T HA 0.051 4.401 4.350 0.000 0.000 0.290 179 T C 0.864 175.617 174.700 0.088 0.000 0.908 179 T CA -0.241 61.927 62.100 0.113 0.000 1.092 179 T CB 0.743 69.684 68.868 0.121 0.000 0.882 179 T HN 0.527 nan 8.240 nan 0.000 0.531 180 E N 2.364 122.612 120.200 0.080 0.000 2.112 180 E HA 0.070 4.421 4.350 0.000 0.000 0.190 180 E C 0.347 177.102 176.600 0.259 0.000 0.979 180 E CA 0.808 57.315 56.400 0.178 0.000 0.814 180 E CB 0.198 30.064 29.700 0.276 0.000 0.762 180 E HN 0.780 nan 8.360 nan 0.000 0.460 181 F N 0.159 120.179 119.950 0.116 0.000 2.665 181 F HA 0.400 4.927 4.527 0.000 0.000 0.308 181 F C -1.166 174.655 175.800 0.035 0.000 1.112 181 F CA -1.654 56.405 58.000 0.099 0.000 0.972 181 F CB 1.003 40.079 39.000 0.128 0.000 1.295 181 F HN -0.284 nan 8.300 nan 0.000 0.440 182 D N 1.594 122.098 120.400 0.174 0.000 2.549 182 D HA 0.362 5.002 4.640 0.000 0.000 0.270 182 D C 0.522 176.919 176.300 0.161 0.000 1.181 182 D CA -0.663 53.311 54.000 -0.042 0.000 1.070 182 D CB 0.446 41.224 40.800 -0.038 0.000 1.154 182 D HN 0.462 nan 8.370 nan 0.000 0.602 183 F N -0.345 119.728 119.950 0.206 0.000 2.171 183 F HA -0.135 4.392 4.527 0.000 0.000 0.300 183 F C 2.655 178.633 175.800 0.296 0.000 1.090 183 F CA 1.154 59.304 58.000 0.250 0.000 1.293 183 F CB -0.315 38.754 39.000 0.115 0.000 1.013 183 F HN 0.184 nan 8.300 nan 0.000 0.486 184 S N -0.006 115.924 115.700 0.383 0.000 2.359 184 S HA -0.204 4.266 4.470 0.000 0.000 0.224 184 S C 1.654 176.426 174.600 0.287 0.000 1.035 184 S CA 1.578 59.943 58.200 0.275 0.000 1.018 184 S CB -0.410 62.914 63.200 0.207 0.000 0.876 184 S HN 0.362 nan 8.310 nan 0.000 0.448 185 D N 0.153 120.764 120.400 0.351 0.000 2.104 185 D HA -0.135 4.505 4.640 0.000 0.000 0.194 185 D C 1.681 178.236 176.300 0.426 0.000 0.994 185 D CA 1.173 55.433 54.000 0.433 0.000 0.830 185 D CB -0.460 40.611 40.800 0.453 0.000 0.959 185 D HN 0.487 nan 8.370 nan 0.000 0.452 186 Y N 1.904 122.411 120.300 0.346 0.000 2.097 186 Y HA -0.242 4.308 4.550 0.000 0.000 0.282 186 Y C 2.317 178.356 175.900 0.233 0.000 1.152 186 Y CA 1.207 59.472 58.100 0.275 0.000 1.136 186 Y CB -0.494 38.233 38.460 0.445 0.000 0.975 186 Y HN -0.218 nan 8.280 nan 0.000 0.498 187 V N 1.084 121.077 119.914 0.133 0.000 2.343 187 V HA -0.312 3.808 4.120 0.000 0.000 0.247 187 V C 2.503 178.550 176.094 -0.079 0.000 1.051 187 V CA 2.393 64.694 62.300 0.001 0.000 1.036 187 V CB -0.659 31.247 31.823 0.138 0.000 0.654 187 V HN 0.402 nan 8.190 nan 0.000 0.451 188 K N -1.542 118.839 120.400 -0.032 0.000 2.031 188 K HA -0.191 4.129 4.320 0.000 0.000 0.205 188 K C 1.974 178.390 176.600 -0.306 0.000 1.049 188 K CA 1.923 58.105 56.287 -0.174 0.000 0.939 188 K CB -0.168 32.230 32.500 -0.169 0.000 0.717 188 K HN 0.531 nan 8.250 nan 0.000 0.438 189 W N 0.384 121.621 121.300 -0.105 0.000 2.630 189 W HA 0.128 4.788 4.660 0.000 0.000 0.271 189 W C 0.909 177.313 176.519 -0.191 0.000 1.244 189 W CA 0.356 57.627 57.345 -0.123 0.000 1.353 189 W CB 0.471 29.867 29.460 -0.107 0.000 1.080 189 W HN 0.095 nan 8.180 nan 0.000 0.594 190 K N -1.233 119.093 120.400 -0.123 0.000 3.539 190 K HA -0.307 4.013 4.320 0.000 0.000 0.283 190 K C -0.154 176.373 176.600 -0.122 0.000 1.072 190 K CA 1.846 57.950 56.287 -0.306 0.000 1.092 190 K CB -1.464 30.913 32.500 -0.205 0.000 1.433 190 K HN 0.082 nan 8.250 nan 0.000 0.429 191 D N 0.242 120.627 120.400 -0.025 0.000 2.359 191 D HA 0.179 4.820 4.640 0.000 0.000 0.230 191 D C -1.742 174.496 176.300 -0.104 0.000 1.118 191 D CA -2.641 51.338 54.000 -0.034 0.000 0.844 191 D CB 1.388 42.194 40.800 0.009 0.000 1.059 191 D HN -0.166 nan 8.370 nan 0.000 0.493 192 P HA -0.113 nan 4.420 nan 0.000 0.217 192 P C 0.700 177.880 177.300 -0.200 0.000 1.148 192 P CA 0.895 63.889 63.100 -0.177 0.000 0.828 192 P CB 0.397 31.999 31.700 -0.164 0.000 0.783 193 D N -0.516 119.785 120.400 -0.166 0.000 2.117 193 D HA -0.105 4.535 4.640 0.000 0.000 0.198 193 D C 2.000 178.172 176.300 -0.214 0.000 0.982 193 D CA 1.542 55.439 54.000 -0.172 0.000 0.828 193 D CB -0.577 40.143 40.800 -0.134 0.000 0.967 193 D HN 0.091 nan 8.370 nan 0.000 0.464 194 A N 0.889 123.579 122.820 -0.217 0.000 1.933 194 A HA -0.100 4.220 4.320 0.000 0.000 0.218 194 A C 2.394 179.729 177.584 -0.415 0.000 1.175 194 A CA 0.841 52.684 52.037 -0.324 0.000 0.628 194 A CB -0.704 18.123 19.000 -0.288 0.000 0.814 194 A HN 0.168 nan 8.150 nan 0.000 0.444 195 L N -1.112 119.887 121.223 -0.373 0.000 2.156 195 L HA 0.001 4.341 4.340 0.000 0.000 0.208 195 L C 1.677 178.432 176.870 -0.191 0.000 1.095 195 L CA 0.680 55.262 54.840 -0.430 0.000 0.770 195 L CB -0.189 41.359 42.059 -0.850 0.000 0.914 195 L HN 0.304 nan 8.230 nan 0.000 0.439 196 L N -0.682 120.441 121.223 -0.167 0.000 2.700 196 L HA 0.051 4.391 4.340 0.000 0.000 0.234 196 L C 2.047 178.843 176.870 -0.124 0.000 1.156 196 L CA -0.006 54.798 54.840 -0.059 0.000 0.946 196 L CB -0.068 41.934 42.059 -0.095 0.000 1.216 196 L HN 0.143 nan 8.230 nan 0.000 0.493 197 K N -0.057 120.181 120.400 -0.271 0.000 2.097 197 K HA -0.152 4.168 4.320 0.000 0.000 0.206 197 K C 1.371 177.755 176.600 -0.361 0.000 1.049 197 K CA 1.182 57.223 56.287 -0.410 0.000 0.933 197 K CB 0.153 32.229 32.500 -0.706 0.000 0.717 197 K HN 0.417 nan 8.250 nan 0.000 0.442 198 H N -0.455 118.610 119.070 -0.010 0.000 2.520 198 H HA 0.138 4.694 4.556 0.000 0.000 0.284 198 H C -0.387 174.984 175.328 0.072 0.000 1.037 198 H CA -0.184 55.876 56.048 0.019 0.000 1.168 198 H CB 0.154 29.921 29.762 0.007 0.000 1.497 198 H HN -0.094 nan 8.280 nan 0.000 0.547 199 V N 3.062 123.084 119.914 0.179 0.000 2.521 199 V HA 0.033 4.153 4.120 0.000 0.000 0.286 199 V C 0.479 176.722 176.094 0.248 0.000 1.034 199 V CA 0.070 62.519 62.300 0.248 0.000 1.045 199 V CB 0.790 32.784 31.823 0.284 0.000 0.974 199 V HN 0.110 nan 8.190 nan 0.000 0.480 200 K N 3.447 123.980 120.400 0.221 0.000 2.292 200 K HA 0.337 4.658 4.320 0.000 0.000 0.257 200 K C -0.245 176.421 176.600 0.110 0.000 0.940 200 K CA -0.670 55.707 56.287 0.150 0.000 0.811 200 K CB 1.437 33.980 32.500 0.073 0.000 1.120 200 K HN 0.826 nan 8.250 nan 0.000 0.428 201 H N 3.684 122.623 119.070 -0.218 0.000 3.091 201 H HA 0.016 4.572 4.556 0.000 0.000 0.289 201 H C 0.928 176.046 175.328 -0.349 0.000 0.995 201 H CA -0.025 55.630 56.048 -0.656 0.000 1.461 201 H CB 0.552 29.727 29.762 -0.978 0.000 1.510 201 H HN 0.485 nan 8.280 nan 0.000 0.546 202 M N 4.430 123.972 119.600 -0.096 0.000 2.132 202 M HA -0.125 4.356 4.480 0.000 0.000 0.263 202 M C 1.023 177.158 176.300 -0.274 0.000 1.065 202 M CA 1.126 56.333 55.300 -0.155 0.000 1.122 202 M CB 0.123 32.653 32.600 -0.117 0.000 1.365 202 M HN 0.753 nan 8.290 nan 0.000 0.411 203 L N 0.257 121.225 121.223 -0.425 0.000 3.598 203 L HA -0.249 4.091 4.340 0.000 0.000 0.422 203 L C -0.305 176.422 176.870 -0.239 0.000 1.262 203 L CA -0.274 54.286 54.840 -0.466 0.000 0.889 203 L CB -1.977 39.775 42.059 -0.513 0.000 1.857 203 L HN 0.303 nan 8.230 nan 0.000 0.858 204 L N -2.007 119.112 121.223 -0.172 0.000 2.931 204 L HA 0.569 4.909 4.340 0.000 0.000 0.237 204 L C 0.778 177.596 176.870 -0.088 0.000 1.986 204 L CA -1.055 53.714 54.840 -0.120 0.000 2.186 204 L CB 0.332 42.323 42.059 -0.114 0.000 2.326 204 L HN -0.035 nan 8.230 nan 0.000 0.575 205 L N -0.816 120.372 121.223 -0.059 0.000 2.985 205 L HA 0.389 4.729 4.340 0.000 0.000 0.201 205 L C -0.267 176.602 176.870 -0.001 0.000 1.291 205 L CA -0.212 54.616 54.840 -0.020 0.000 1.141 205 L CB 0.515 42.579 42.059 0.008 0.000 2.131 205 L HN 0.466 nan 8.230 nan 0.000 0.538 206 T N 0.111 114.712 114.554 0.077 0.000 3.542 206 T HA 0.211 4.561 4.350 0.000 0.000 0.276 206 T C -0.417 174.472 174.700 0.315 0.000 1.412 206 T CA -0.492 61.716 62.100 0.181 0.000 1.664 206 T CB -0.315 68.636 68.868 0.140 0.000 0.863 206 T HN 0.260 nan 8.240 nan 0.000 0.661 207 N N 1.920 120.840 118.700 0.367 0.000 3.050 207 N HA 0.121 4.861 4.740 0.000 0.000 0.289 207 N C 1.267 176.932 175.510 0.258 0.000 1.209 207 N CA -0.019 53.235 53.050 0.341 0.000 1.154 207 N CB 0.776 39.462 38.487 0.332 0.000 1.444 207 N HN 0.381 nan 8.380 nan 0.000 0.529 208 T N -0.390 114.216 114.554 0.086 0.000 2.821 208 T HA -0.034 4.317 4.350 0.000 0.000 0.267 208 T C 1.537 175.972 174.700 -0.443 0.000 1.046 208 T CA 0.942 62.779 62.100 -0.439 0.000 1.139 208 T CB -0.168 68.311 68.868 -0.648 0.000 0.871 208 T HN 0.336 nan 8.240 nan 0.000 0.454 209 F N 1.689 121.595 119.950 -0.074 0.000 2.102 209 F HA 0.055 4.582 4.527 0.000 0.000 0.298 209 F C 2.774 178.527 175.800 -0.079 0.000 1.105 209 F CA 1.175 59.184 58.000 0.016 0.000 1.239 209 F CB -0.935 38.140 39.000 0.125 0.000 0.991 209 F HN 0.227 nan 8.300 nan 0.000 0.474 210 G N -0.648 108.230 108.800 0.131 0.000 2.422 210 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 210 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 210 G C 1.834 176.406 174.900 -0.548 0.000 1.146 210 G CA 0.807 45.886 45.100 -0.036 0.000 0.769 210 G HN 0.461 nan 8.290 nan 0.000 0.547 211 A N 0.694 123.129 122.820 -0.641 0.000 1.898 211 A HA 0.109 4.429 4.320 0.000 0.000 0.216 211 A C 2.386 179.700 177.584 -0.451 0.000 1.181 211 A CA 1.131 52.677 52.037 -0.820 0.000 0.620 211 A CB -0.306 18.238 19.000 -0.759 0.000 0.819 211 A HN 0.364 nan 8.150 nan 0.000 0.442 212 I N 0.164 120.509 120.570 -0.374 0.000 2.179 212 I HA -0.266 3.904 4.170 0.000 0.000 0.242 212 I C 2.158 178.216 176.117 -0.097 0.000 1.088 212 I CA 1.159 62.332 61.300 -0.212 0.000 1.357 212 I CB -0.482 37.396 38.000 -0.204 0.000 1.051 212 I HN 0.350 nan 8.210 nan 0.000 0.409 213 N N 0.361 119.014 118.700 -0.078 0.000 2.104 213 N HA -0.260 4.481 4.740 0.000 0.000 0.190 213 N C 1.897 177.385 175.510 -0.036 0.000 1.024 213 N CA 1.564 54.598 53.050 -0.028 0.000 0.853 213 N CB -0.485 38.008 38.487 0.010 0.000 1.008 213 N HN 0.405 nan 8.380 nan 0.000 0.424 214 Y N 2.200 122.352 120.300 -0.246 0.000 2.145 214 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 214 Y C 2.343 178.175 175.900 -0.115 0.000 1.145 214 Y CA 1.235 59.207 58.100 -0.214 0.000 1.148 214 Y CB -0.402 37.800 38.460 -0.430 0.000 0.981 214 Y HN -0.226 nan 8.280 nan 0.000 0.507 215 V N 0.550 120.437 119.914 -0.045 0.000 2.295 215 V HA -0.353 3.768 4.120 0.000 0.000 0.246 215 V C 2.701 178.814 176.094 0.032 0.000 1.049 215 V CA 1.948 64.212 62.300 -0.061 0.000 1.024 215 V CB -1.604 30.232 31.823 0.022 0.000 0.648 215 V HN 0.588 nan 8.190 nan 0.000 0.447 216 A N 0.466 123.331 122.820 0.074 0.000 1.933 216 A HA -0.226 4.095 4.320 0.000 0.000 0.218 216 A C 2.410 180.031 177.584 0.062 0.000 1.175 216 A CA 2.702 54.810 52.037 0.118 0.000 0.628 216 A CB -0.758 18.263 19.000 0.036 0.000 0.814 216 A HN 0.658 nan 8.150 nan 0.000 0.444 217 T N -4.338 110.199 114.554 -0.028 0.000 3.040 217 T HA 0.136 4.487 4.350 0.000 0.000 0.252 217 T C 1.243 175.886 174.700 -0.094 0.000 1.064 217 T CA 0.855 62.931 62.100 -0.040 0.000 1.110 217 T CB 0.154 69.002 68.868 -0.034 0.000 0.921 217 T HN 0.340 nan 8.240 nan 0.000 0.480 218 E N 0.589 120.645 120.200 -0.240 0.000 2.473 218 E HA 0.285 4.635 4.350 0.000 0.000 0.204 218 E C 1.738 178.157 176.600 -0.301 0.000 0.994 218 E CA 0.229 56.429 56.400 -0.334 0.000 0.945 218 E CB 0.911 30.198 29.700 -0.687 0.000 0.990 218 E HN 0.422 nan 8.360 nan 0.000 0.493 219 V N -0.362 119.396 119.914 -0.260 0.000 3.013 219 V HA 0.130 4.250 4.120 0.000 0.000 0.238 219 V C 0.663 176.702 176.094 -0.091 0.000 1.161 219 V CA 0.255 62.407 62.300 -0.248 0.000 1.170 219 V CB 0.015 31.609 31.823 -0.382 0.000 0.917 219 V HN 0.040 nan 8.190 nan 0.000 0.478 220 F N 2.834 122.826 119.950 0.069 0.000 2.679 220 F HA 0.396 4.923 4.527 0.000 0.000 0.351 220 F C 0.837 176.672 175.800 0.058 0.000 1.279 220 F CA 0.319 58.402 58.000 0.138 0.000 1.227 220 F CB -0.335 38.697 39.000 0.053 0.000 1.623 220 F HN -0.024 nan 8.300 nan 0.000 0.666 221 R N 0.983 121.603 120.500 0.200 0.000 2.673 221 R HA 0.199 4.539 4.340 0.000 0.000 0.281 221 R C 0.807 177.173 176.300 0.110 0.000 0.991 221 R CA -0.776 55.394 56.100 0.116 0.000 0.896 221 R CB 1.823 32.162 30.300 0.065 0.000 1.201 221 R HN 0.407 nan 8.270 nan 0.000 0.457 222 E N 1.285 121.526 120.200 0.068 0.000 2.110 222 E HA -0.220 4.130 4.350 0.000 0.000 0.193 222 E C 0.598 177.237 176.600 0.065 0.000 0.988 222 E CA 1.512 57.943 56.400 0.051 0.000 0.804 222 E CB 0.280 29.996 29.700 0.028 0.000 0.745 222 E HN 0.500 nan 8.360 nan 0.000 0.458 223 E N 0.329 120.566 120.200 0.062 0.000 2.265 223 E HA -0.133 4.217 4.350 0.000 0.000 0.196 223 E C 1.497 178.150 176.600 0.087 0.000 0.996 223 E CA 0.736 57.174 56.400 0.063 0.000 0.832 223 E CB 0.048 29.778 29.700 0.050 0.000 0.756 223 E HN 0.254 nan 8.360 nan 0.000 0.491 224 L N -1.164 120.129 121.223 0.116 0.000 2.640 224 L HA 0.311 4.651 4.340 0.000 0.000 0.230 224 L C 1.083 178.102 176.870 0.249 0.000 1.123 224 L CA 0.335 55.267 54.840 0.152 0.000 0.900 224 L CB 0.307 42.437 42.059 0.118 0.000 1.146 224 L HN 0.372 nan 8.230 nan 0.000 0.484 225 G N 0.135 109.059 108.800 0.207 0.000 2.184 225 G HA2 -0.207 3.753 3.960 0.000 0.000 0.206 225 G HA3 -0.207 3.753 3.960 0.000 0.000 0.206 225 G C 0.445 175.391 174.900 0.077 0.000 0.995 225 G CA -0.132 45.083 45.100 0.190 0.000 0.651 225 G HN 0.414 nan 8.290 nan 0.000 0.511 226 A N 0.301 123.149 122.820 0.048 0.000 2.498 226 A HA 0.615 4.935 4.320 0.000 0.000 0.239 226 A C 0.741 178.232 177.584 -0.155 0.000 1.068 226 A CA 0.487 52.371 52.037 -0.255 0.000 0.766 226 A CB 0.164 19.149 19.000 -0.025 0.000 1.003 226 A HN 0.529 nan 8.150 nan 0.000 0.497 227 R N 2.777 123.146 120.500 -0.219 0.000 2.229 227 R HA 0.301 4.642 4.340 0.000 0.000 0.332 227 R C -2.078 174.157 176.300 -0.109 0.000 0.989 227 R CA -1.602 54.417 56.100 -0.135 0.000 0.842 227 R CB 0.976 31.187 30.300 -0.148 0.000 1.119 227 R HN 0.475 nan 8.270 nan 0.000 0.456 228 P HA -0.207 nan 4.420 nan 0.000 0.219 228 P C 0.379 177.632 177.300 -0.078 0.000 1.146 228 P CA 1.191 64.251 63.100 -0.065 0.000 0.808 228 P CB 0.212 31.886 31.700 -0.044 0.000 0.779 229 D N -1.059 119.294 120.400 -0.078 0.000 2.347 229 D HA 0.011 4.652 4.640 0.000 0.000 0.215 229 D C 0.756 176.994 176.300 -0.102 0.000 0.976 229 D CA 0.113 54.066 54.000 -0.079 0.000 0.884 229 D CB -0.269 40.492 40.800 -0.065 0.000 0.915 229 D HN 0.054 nan 8.370 nan 0.000 0.526 230 A N 0.919 123.662 122.820 -0.130 0.000 2.351 230 A HA 0.375 4.695 4.320 0.000 0.000 0.257 230 A C 0.331 177.815 177.584 -0.168 0.000 1.087 230 A CA -0.306 51.633 52.037 -0.163 0.000 0.798 230 A CB 0.419 19.294 19.000 -0.209 0.000 1.033 230 A HN 0.064 nan 8.150 nan 0.000 0.488 231 T N 2.757 117.206 114.554 -0.175 0.000 2.870 231 T HA 0.203 4.553 4.350 0.000 0.000 0.300 231 T C 0.114 174.701 174.700 -0.187 0.000 0.989 231 T CA 0.232 62.232 62.100 -0.167 0.000 1.139 231 T CB 0.094 68.879 68.868 -0.138 0.000 0.920 231 T HN 0.503 nan 8.240 nan 0.000 0.537 232 K N 2.698 122.963 120.400 -0.225 0.000 2.258 232 K HA 0.517 4.837 4.320 0.000 0.000 0.284 232 K C -0.837 175.681 176.600 -0.136 0.000 1.051 232 K CA -0.580 55.534 56.287 -0.288 0.000 0.923 232 K CB 1.188 33.236 32.500 -0.753 0.000 1.046 232 K HN 0.273 nan 8.250 nan 0.000 0.474 233 V N 4.276 124.221 119.914 0.052 0.000 2.588 233 V HA 0.310 4.430 4.120 0.000 0.000 0.304 233 V C -1.026 175.203 176.094 0.226 0.000 1.042 233 V CA -1.051 61.321 62.300 0.119 0.000 0.877 233 V CB 1.726 33.622 31.823 0.123 0.000 0.996 233 V HN 0.537 nan 8.190 nan 0.000 0.425 234 L N 6.310 127.651 121.223 0.197 0.000 2.305 234 L HA 0.659 4.999 4.340 0.000 0.000 0.284 234 L C -0.640 176.360 176.870 0.215 0.000 1.013 234 L CA -0.018 54.941 54.840 0.197 0.000 0.819 234 L CB 1.288 43.448 42.059 0.168 0.000 1.227 234 L HN 0.558 nan 8.230 nan 0.000 0.417 235 I N 6.743 127.434 120.570 0.202 0.000 2.328 235 I HA 0.357 4.527 4.170 0.000 0.000 0.287 235 I C -0.489 175.815 176.117 0.312 0.000 1.012 235 I CA -0.377 61.098 61.300 0.292 0.000 1.195 235 I CB 1.080 39.271 38.000 0.319 0.000 1.350 235 I HN 0.498 nan 8.210 nan 0.000 0.464 236 I N 7.400 128.124 120.570 0.256 0.000 2.336 236 I HA 0.395 4.565 4.170 0.000 0.000 0.292 236 I C -0.298 175.965 176.117 0.245 0.000 0.991 236 I CA -0.382 61.048 61.300 0.217 0.000 1.227 236 I CB 1.294 39.334 38.000 0.067 0.000 1.366 236 I HN 0.400 nan 8.210 nan 0.000 0.466 237 I N 5.487 126.244 120.570 0.311 0.000 2.389 237 I HA 0.442 4.612 4.170 0.000 0.000 0.288 237 I C -0.044 176.239 176.117 0.276 0.000 0.999 237 I CA -0.086 61.361 61.300 0.245 0.000 1.129 237 I CB 1.988 40.130 38.000 0.237 0.000 1.288 237 I HN 0.509 nan 8.210 nan 0.000 0.444 238 T N 2.902 117.585 114.554 0.215 0.000 2.894 238 T HA 0.282 4.632 4.350 0.000 0.000 0.309 238 T C -0.659 174.231 174.700 0.316 0.000 1.208 238 T CA -0.538 61.719 62.100 0.262 0.000 1.016 238 T CB 1.392 70.452 68.868 0.320 0.000 1.192 238 T HN 0.746 nan 8.240 nan 0.000 0.491 239 D N 1.140 121.742 120.400 0.337 0.000 2.501 239 D HA 0.370 5.010 4.640 0.000 0.000 0.224 239 D C 0.508 176.909 176.300 0.169 0.000 1.202 239 D CA -0.202 54.029 54.000 0.385 0.000 0.829 239 D CB 0.307 41.359 40.800 0.421 0.000 1.023 239 D HN 0.777 nan 8.370 nan 0.000 0.499 240 G N -0.524 108.392 108.800 0.193 0.000 2.608 240 G HA2 0.379 4.339 3.960 0.000 0.000 0.291 240 G HA3 0.379 4.339 3.960 0.000 0.000 0.291 240 G C -1.343 173.651 174.900 0.156 0.000 1.425 240 G CA -0.840 44.173 45.100 -0.144 0.000 0.787 240 G HN 0.015 nan 8.290 nan 0.000 0.484 241 E N -0.288 119.944 120.200 0.053 0.000 2.349 241 E HA 0.507 4.857 4.350 0.000 0.000 0.262 241 E C 0.608 177.336 176.600 0.212 0.000 1.088 241 E CA -0.265 56.266 56.400 0.219 0.000 0.899 241 E CB 1.524 31.320 29.700 0.159 0.000 1.044 241 E HN 0.700 nan 8.360 nan 0.000 0.420 242 A N 1.116 124.116 122.820 0.300 0.000 2.498 242 A HA 0.052 4.372 4.320 0.000 0.000 0.239 242 A C 0.938 178.675 177.584 0.255 0.000 1.068 242 A CA 0.044 52.262 52.037 0.302 0.000 0.766 242 A CB -0.014 19.249 19.000 0.439 0.000 1.003 242 A HN 0.728 nan 8.150 nan 0.000 0.497 243 T N -1.085 113.600 114.554 0.218 0.000 3.122 243 T HA 0.233 4.583 4.350 0.000 0.000 0.250 243 T C 0.080 174.888 174.700 0.179 0.000 1.067 243 T CA 0.364 62.563 62.100 0.165 0.000 0.966 243 T CB -0.562 68.375 68.868 0.115 0.000 1.002 243 T HN 0.796 nan 8.240 nan 0.000 0.542 244 D N 0.933 121.491 120.400 0.264 0.000 2.687 244 D HA 0.657 5.297 4.640 0.000 0.000 0.264 244 D C -0.547 175.886 176.300 0.222 0.000 1.091 244 D CA -0.832 53.303 54.000 0.225 0.000 1.123 244 D CB 1.370 42.311 40.800 0.236 0.000 1.407 244 D HN 0.235 nan 8.370 nan 0.000 0.591 245 S N -2.724 112.917 115.700 -0.097 0.000 2.685 245 S HA 0.955 5.425 4.470 0.000 0.000 0.282 245 S C 0.176 174.308 174.600 -0.780 0.000 1.159 245 S CA -0.322 57.444 58.200 -0.725 0.000 0.833 245 S CB 1.725 64.682 63.200 -0.404 0.000 1.151 245 S HN 1.391 nan 8.310 nan 0.000 0.485 246 G N 0.703 108.877 108.800 -1.044 0.000 2.347 246 G HA2 0.353 4.313 3.960 0.000 0.000 0.224 246 G HA3 0.353 4.313 3.960 0.000 0.000 0.224 246 G C -1.881 172.809 174.900 -0.349 0.000 1.318 246 G CA -0.175 44.640 45.100 -0.474 0.000 1.016 246 G HN 1.466 nan 8.290 nan 0.000 0.469 247 N N -1.402 117.296 118.700 -0.003 0.000 2.571 247 N HA 0.663 5.403 4.740 0.000 0.000 0.273 247 N C -0.053 175.618 175.510 0.267 0.000 1.340 247 N CA -0.500 52.645 53.050 0.159 0.000 0.789 247 N CB 1.884 40.407 38.487 0.060 0.000 1.514 247 N HN 1.235 nan 8.380 nan 0.000 0.499 248 I N -3.656 117.055 120.570 0.236 0.000 3.424 248 I HA 0.492 4.662 4.170 0.000 0.000 0.339 248 I C -0.504 175.656 176.117 0.073 0.000 1.549 248 I CA -0.499 60.897 61.300 0.161 0.000 1.049 248 I CB 0.350 38.449 38.000 0.166 0.000 1.439 248 I HN 0.264 nan 8.210 nan 0.000 0.500 249 D N 2.685 123.118 120.400 0.056 0.000 2.144 249 D HA -0.134 4.506 4.640 0.000 0.000 0.199 249 D C 2.321 178.621 176.300 0.001 0.000 0.984 249 D CA 1.730 55.741 54.000 0.019 0.000 0.834 249 D CB 0.206 41.015 40.800 0.014 0.000 0.955 249 D HN 0.605 nan 8.370 nan 0.000 0.465 250 A N 0.498 123.323 122.820 0.009 0.000 2.131 250 A HA -0.000 4.320 4.320 0.000 0.000 0.220 250 A C 1.960 179.530 177.584 -0.023 0.000 1.158 250 A CA 1.702 53.736 52.037 -0.006 0.000 0.665 250 A CB -0.242 18.761 19.000 0.005 0.000 0.795 250 A HN 0.215 nan 8.150 nan 0.000 0.460 251 A N -1.521 121.286 122.820 -0.022 0.000 2.500 251 A HA 0.315 4.635 4.320 0.000 0.000 0.267 251 A C 1.560 179.098 177.584 -0.077 0.000 1.290 251 A CA -0.054 51.955 52.037 -0.047 0.000 0.928 251 A CB -0.015 18.972 19.000 -0.022 0.000 1.066 251 A HN 0.189 nan 8.150 nan 0.000 0.516 252 K N 1.451 121.808 120.400 -0.071 0.000 2.148 252 K HA -0.115 4.205 4.320 0.000 0.000 0.204 252 K C 0.788 177.319 176.600 -0.115 0.000 1.050 252 K CA 1.413 57.649 56.287 -0.085 0.000 0.942 252 K CB -0.184 32.278 32.500 -0.064 0.000 0.724 252 K HN 0.770 nan 8.250 nan 0.000 0.446 253 D N 0.192 120.516 120.400 -0.126 0.000 2.338 253 D HA -0.050 4.590 4.640 0.000 0.000 0.239 253 D C 0.422 176.601 176.300 -0.202 0.000 1.095 253 D CA 0.087 53.996 54.000 -0.152 0.000 0.888 253 D CB -0.228 40.481 40.800 -0.150 0.000 0.899 253 D HN 0.126 nan 8.370 nan 0.000 0.525 254 I N 0.942 121.389 120.570 -0.206 0.000 2.404 254 I HA 0.254 4.424 4.170 0.000 0.000 0.293 254 I C 0.411 176.410 176.117 -0.196 0.000 0.992 254 I CA -1.123 60.039 61.300 -0.231 0.000 1.149 254 I CB 2.336 40.203 38.000 -0.221 0.000 1.315 254 I HN -0.279 nan 8.210 nan 0.000 0.446 255 I N 6.340 126.806 120.570 -0.174 0.000 2.517 255 I HA 0.152 4.322 4.170 0.000 0.000 0.285 255 I C 0.199 176.228 176.117 -0.147 0.000 1.106 255 I CA 0.174 61.349 61.300 -0.209 0.000 1.402 255 I CB 0.053 38.013 38.000 -0.067 0.000 1.399 255 I HN 0.460 nan 8.210 nan 0.000 0.535 256 R N 5.970 126.284 120.500 -0.310 0.000 2.409 256 R HA 0.470 4.810 4.340 0.000 0.000 0.313 256 R C -1.465 174.737 176.300 -0.163 0.000 0.953 256 R CA -0.687 55.329 56.100 -0.140 0.000 0.849 256 R CB 1.617 31.844 30.300 -0.122 0.000 1.171 256 R HN 0.409 nan 8.270 nan 0.000 0.458 257 Y N 2.433 122.810 120.300 0.129 0.000 2.387 257 Y HA 0.472 5.022 4.550 0.000 0.000 0.336 257 Y C 0.076 176.062 175.900 0.144 0.000 1.067 257 Y CA -0.772 57.457 58.100 0.214 0.000 1.114 257 Y CB 1.646 40.252 38.460 0.244 0.000 1.208 257 Y HN 0.447 nan 8.280 nan 0.000 0.458 258 I N 4.460 125.190 120.570 0.268 0.000 2.465 258 I HA 0.499 4.669 4.170 0.000 0.000 0.291 258 I C -1.399 174.791 176.117 0.122 0.000 1.014 258 I CA -0.610 60.791 61.300 0.170 0.000 1.093 258 I CB 0.879 38.953 38.000 0.123 0.000 1.267 258 I HN 0.515 nan 8.210 nan 0.000 0.431 259 I N 7.591 128.210 120.570 0.081 0.000 2.359 259 I HA 0.409 4.579 4.170 0.000 0.000 0.284 259 I C 0.444 176.511 176.117 -0.083 0.000 1.018 259 I CA -0.420 60.875 61.300 -0.009 0.000 1.173 259 I CB 1.373 39.357 38.000 -0.027 0.000 1.326 259 I HN 0.648 nan 8.210 nan 0.000 0.462 260 G N 7.539 116.209 108.800 -0.216 0.000 2.322 260 G HA2 0.747 4.707 3.960 0.000 0.000 0.309 260 G HA3 0.747 4.707 3.960 0.000 0.000 0.309 260 G C -0.634 174.155 174.900 -0.186 0.000 1.121 260 G CA -0.344 44.495 45.100 -0.436 0.000 0.886 260 G HN 0.506 nan 8.290 nan 0.000 0.447 261 I N 1.744 122.333 120.570 0.031 0.000 2.498 261 I HA 0.742 4.912 4.170 0.000 0.000 0.290 261 I C 0.672 176.827 176.117 0.063 0.000 1.032 261 I CA -0.290 60.936 61.300 -0.124 0.000 1.073 261 I CB 1.999 39.620 38.000 -0.631 0.000 1.251 261 I HN 0.968 nan 8.210 nan 0.000 0.426 262 G N 5.085 113.893 108.800 0.014 0.000 2.500 262 G HA2 -0.197 3.763 3.960 0.000 0.000 0.209 262 G HA3 -0.197 3.763 3.960 0.000 0.000 0.209 262 G C 0.328 175.296 174.900 0.113 0.000 1.283 262 G CA 0.037 45.173 45.100 0.061 0.000 0.960 262 G HN 0.895 nan 8.290 nan 0.000 0.528 263 K N -0.522 119.909 120.400 0.052 0.000 2.283 263 K HA -0.027 4.293 4.320 0.000 0.000 0.202 263 K C 1.812 178.307 176.600 -0.174 0.000 1.048 263 K CA 2.072 58.316 56.287 -0.071 0.000 0.948 263 K CB -0.215 32.204 32.500 -0.135 0.000 0.742 263 K HN 0.638 nan 8.250 nan 0.000 0.458 264 H N -0.518 118.466 119.070 -0.143 0.000 2.561 264 H HA 0.023 4.579 4.556 0.000 0.000 0.278 264 H C 0.093 175.072 175.328 -0.582 0.000 1.014 264 H CA 1.070 56.892 56.048 -0.376 0.000 1.211 264 H CB -0.092 29.355 29.762 -0.525 0.000 1.365 264 H HN 0.223 nan 8.280 nan 0.000 0.594 265 F N -0.274 119.748 119.950 0.121 0.000 2.791 265 F HA 0.181 4.708 4.527 0.000 0.000 0.308 265 F C 1.360 177.187 175.800 0.044 0.000 1.138 265 F CA -0.334 57.715 58.000 0.081 0.000 1.294 265 F CB 0.469 39.515 39.000 0.077 0.000 0.975 265 F HN 0.033 nan 8.300 nan 0.000 0.512 266 Q N -0.054 119.814 119.800 0.112 0.000 1.975 266 Q HA -0.134 4.206 4.340 0.000 0.000 0.205 266 Q C 1.466 177.510 176.000 0.074 0.000 0.990 266 Q CA 1.613 57.459 55.803 0.070 0.000 0.845 266 Q CB -0.487 28.263 28.738 0.019 0.000 0.913 266 Q HN 0.286 nan 8.270 nan 0.000 0.420 267 T N 0.306 114.895 114.554 0.059 0.000 2.903 267 T HA -0.026 4.324 4.350 0.000 0.000 0.314 267 T C 0.892 175.640 174.700 0.080 0.000 1.078 267 T CA -0.137 61.996 62.100 0.055 0.000 1.114 267 T CB 0.548 69.438 68.868 0.037 0.000 0.987 267 T HN 0.075 nan 8.240 nan 0.000 0.548 268 K N 2.555 122.990 120.400 0.057 0.000 2.365 268 K HA 0.011 4.331 4.320 0.000 0.000 0.197 268 K C 1.982 178.600 176.600 0.032 0.000 1.042 268 K CA 0.605 56.923 56.287 0.051 0.000 0.987 268 K CB 0.026 32.547 32.500 0.035 0.000 0.779 268 K HN 0.771 nan 8.250 nan 0.000 0.484 269 E N 1.495 121.714 120.200 0.033 0.000 2.072 269 E HA -0.156 4.194 4.350 0.000 0.000 0.191 269 E C 1.947 178.579 176.600 0.053 0.000 0.985 269 E CA 1.548 57.961 56.400 0.023 0.000 0.801 269 E CB 0.172 29.886 29.700 0.024 0.000 0.750 269 E HN 0.251 nan 8.360 nan 0.000 0.452 270 S N 0.280 116.042 115.700 0.104 0.000 2.368 270 S HA -0.244 4.226 4.470 0.000 0.000 0.225 270 S C 2.001 176.802 174.600 0.335 0.000 1.030 270 S CA 1.198 59.514 58.200 0.193 0.000 0.999 270 S CB -0.460 62.829 63.200 0.148 0.000 0.844 270 S HN 0.313 nan 8.310 nan 0.000 0.459 271 Q N 1.000 120.971 119.800 0.285 0.000 2.135 271 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 271 Q C 2.214 178.219 176.000 0.009 0.000 0.981 271 Q CA 1.640 57.556 55.803 0.188 0.000 0.856 271 Q CB -0.254 28.563 28.738 0.131 0.000 0.902 271 Q HN 0.716 nan 8.270 nan 0.000 0.425 272 E N -0.185 119.923 120.200 -0.154 0.000 2.358 272 E HA -0.094 4.256 4.350 0.000 0.000 0.195 272 E C 1.981 178.419 176.600 -0.270 0.000 1.010 272 E CA 1.188 57.260 56.400 -0.548 0.000 0.856 272 E CB 0.113 29.552 29.700 -0.434 0.000 0.795 272 E HN 0.467 nan 8.360 nan 0.000 0.504 273 T N -0.847 113.685 114.554 -0.037 0.000 2.962 273 T HA -0.064 4.287 4.350 0.000 0.000 0.270 273 T C 1.886 176.603 174.700 0.028 0.000 1.088 273 T CA 0.522 62.637 62.100 0.025 0.000 1.127 273 T CB -0.174 68.776 68.868 0.138 0.000 0.883 273 T HN 0.094 nan 8.240 nan 0.000 0.493 274 L N -0.292 121.010 121.223 0.130 0.000 2.240 274 L HA 0.053 4.393 4.340 0.000 0.000 0.211 274 L C 2.756 179.742 176.870 0.194 0.000 1.106 274 L CA 0.911 55.885 54.840 0.224 0.000 0.793 274 L CB -0.700 41.441 42.059 0.137 0.000 0.927 274 L HN 0.268 nan 8.230 nan 0.000 0.446 275 H N 1.226 120.272 119.070 -0.041 0.000 2.387 275 H HA -0.196 4.361 4.556 0.000 0.000 0.299 275 H C 2.124 177.381 175.328 -0.118 0.000 1.099 275 H CA 1.487 57.505 56.048 -0.049 0.000 1.315 275 H CB -0.272 29.469 29.762 -0.034 0.000 1.380 275 H HN 0.411 nan 8.280 nan 0.000 0.513 276 K N -0.040 120.284 120.400 -0.126 0.000 2.362 276 K HA -0.089 4.231 4.320 0.000 0.000 0.200 276 K C 1.060 177.460 176.600 -0.333 0.000 1.046 276 K CA 1.330 57.457 56.287 -0.267 0.000 0.952 276 K CB -0.190 32.089 32.500 -0.368 0.000 0.753 276 K HN 0.133 nan 8.250 nan 0.000 0.466 277 F N 1.859 121.770 119.950 -0.064 0.000 2.473 277 F HA 0.255 4.782 4.527 0.000 0.000 0.294 277 F C 1.495 177.229 175.800 -0.110 0.000 1.103 277 F CA -0.274 57.650 58.000 -0.127 0.000 1.442 277 F CB -0.369 38.537 39.000 -0.156 0.000 1.097 277 F HN 0.030 nan 8.300 nan 0.000 0.547 278 A N -0.160 122.697 122.820 0.061 0.000 2.271 278 A HA 0.527 4.847 4.320 0.000 0.000 0.288 278 A C 0.747 178.214 177.584 -0.195 0.000 1.094 278 A CA -0.433 51.572 52.037 -0.054 0.000 0.828 278 A CB 0.060 19.052 19.000 -0.013 0.000 1.091 278 A HN 0.105 nan 8.150 nan 0.000 0.493 279 S N -0.248 115.177 115.700 -0.458 0.000 2.598 279 S HA 0.226 4.696 4.470 0.000 0.000 0.256 279 S C 0.156 174.535 174.600 -0.368 0.000 1.350 279 S CA -0.015 57.795 58.200 -0.649 0.000 0.984 279 S CB 0.202 62.547 63.200 -1.424 0.000 0.930 279 S HN 0.562 nan 8.310 nan 0.000 0.577 280 K N 1.787 122.051 120.400 -0.227 0.000 2.207 280 K HA 0.477 4.797 4.320 0.000 0.000 0.255 280 K C -2.504 174.213 176.600 0.194 0.000 0.941 280 K CA -1.724 54.571 56.287 0.014 0.000 0.825 280 K CB 1.162 33.646 32.500 -0.026 0.000 1.119 280 K HN 0.385 nan 8.250 nan 0.000 0.430 281 P HA 0.155 nan 4.420 nan 0.000 0.284 281 P C -0.058 177.290 177.300 0.079 0.000 1.258 281 P CA -0.414 62.736 63.100 0.085 0.000 0.824 281 P CB 1.586 33.300 31.700 0.025 0.000 1.038 282 A N 2.408 125.184 122.820 -0.072 0.000 1.997 282 A HA -0.222 4.098 4.320 0.000 0.000 0.221 282 A C 2.149 179.633 177.584 -0.168 0.000 1.172 282 A CA 2.506 54.396 52.037 -0.246 0.000 0.645 282 A CB -1.664 16.907 19.000 -0.715 0.000 0.813 282 A HN 0.697 nan 8.150 nan 0.000 0.454 283 S N -0.462 115.174 115.700 -0.108 0.000 2.423 283 S HA -0.152 4.318 4.470 0.000 0.000 0.231 283 S C 1.698 176.231 174.600 -0.113 0.000 1.014 283 S CA 1.467 59.617 58.200 -0.083 0.000 0.965 283 S CB -0.153 63.016 63.200 -0.052 0.000 0.785 283 S HN 0.641 nan 8.310 nan 0.000 0.495 284 E N 1.085 121.168 120.200 -0.195 0.000 2.102 284 E HA 0.146 4.496 4.350 0.000 0.000 0.190 284 E C 1.169 177.527 176.600 -0.403 0.000 0.971 284 E CA 0.894 57.059 56.400 -0.392 0.000 0.821 284 E CB -0.452 28.813 29.700 -0.725 0.000 0.777 284 E HN 0.629 nan 8.360 nan 0.000 0.460 285 F N -0.309 119.561 119.950 -0.133 0.000 2.731 285 F HA 0.276 4.804 4.527 0.000 0.000 0.298 285 F C 0.162 175.923 175.800 -0.065 0.000 1.106 285 F CA -0.294 57.544 58.000 -0.269 0.000 1.329 285 F CB 1.009 39.742 39.000 -0.446 0.000 1.100 285 F HN -0.218 nan 8.300 nan 0.000 0.592 286 V N 2.506 122.459 119.914 0.065 0.000 2.347 286 V HA 0.289 4.409 4.120 0.000 0.000 0.280 286 V C -0.355 175.762 176.094 0.038 0.000 1.021 286 V CA -0.841 61.484 62.300 0.041 0.000 0.847 286 V CB 1.043 32.838 31.823 -0.048 0.000 0.990 286 V HN -0.084 nan 8.190 nan 0.000 0.444 287 K N 5.598 126.027 120.400 0.048 0.000 2.274 287 K HA 0.597 4.917 4.320 0.000 0.000 0.262 287 K C -0.935 175.636 176.600 -0.048 0.000 0.961 287 K CA -0.568 55.726 56.287 0.010 0.000 0.833 287 K CB 2.435 34.948 32.500 0.021 0.000 1.102 287 K HN 0.388 nan 8.250 nan 0.000 0.436 288 I N 4.675 125.217 120.570 -0.046 0.000 2.354 288 I HA 0.397 4.567 4.170 0.000 0.000 0.292 288 I C -0.006 176.079 176.117 -0.053 0.000 0.989 288 I CA -0.769 60.490 61.300 -0.068 0.000 1.188 288 I CB 0.973 38.959 38.000 -0.023 0.000 1.342 288 I HN 0.361 nan 8.210 nan 0.000 0.457 289 L N 4.991 126.167 121.223 -0.079 0.000 2.346 289 L HA 0.437 4.777 4.340 0.000 0.000 0.276 289 L C 0.995 177.824 176.870 -0.069 0.000 1.006 289 L CA -0.739 54.048 54.840 -0.088 0.000 0.817 289 L CB 2.136 44.099 42.059 -0.159 0.000 1.272 289 L HN 0.447 nan 8.230 nan 0.000 0.421 290 D N 0.716 121.091 120.400 -0.041 0.000 2.097 290 D HA -0.069 4.571 4.640 0.000 0.000 0.195 290 D C 0.853 177.134 176.300 -0.031 0.000 0.989 290 D CA 1.647 55.639 54.000 -0.013 0.000 0.827 290 D CB 0.343 41.144 40.800 0.002 0.000 0.966 290 D HN 0.750 nan 8.370 nan 0.000 0.456 291 T N -3.644 110.872 114.554 -0.063 0.000 2.812 291 T HA 0.343 4.694 4.350 0.000 0.000 0.294 291 T C 0.585 175.199 174.700 -0.143 0.000 1.159 291 T CA -0.772 61.307 62.100 -0.036 0.000 1.008 291 T CB 0.485 69.392 68.868 0.064 0.000 1.289 291 T HN -0.206 nan 8.240 nan 0.000 0.514 292 F N 0.961 120.918 119.950 0.011 0.000 2.325 292 F HA 0.078 4.606 4.527 0.000 0.000 0.299 292 F C 2.536 178.322 175.800 -0.024 0.000 1.090 292 F CA 0.651 58.644 58.000 -0.012 0.000 1.392 292 F CB -0.330 38.669 39.000 -0.003 0.000 1.053 292 F HN 0.554 nan 8.300 nan 0.000 0.521 293 E N 0.671 120.955 120.200 0.140 0.000 2.209 293 E HA -0.185 4.165 4.350 0.000 0.000 0.196 293 E C 1.745 178.367 176.600 0.036 0.000 0.993 293 E CA 0.905 57.350 56.400 0.076 0.000 0.819 293 E CB -0.527 29.211 29.700 0.063 0.000 0.745 293 E HN 0.414 nan 8.360 nan 0.000 0.477 294 K N 0.600 120.999 120.400 -0.001 0.000 2.504 294 K HA 0.042 4.362 4.320 0.000 0.000 0.195 294 K C 2.182 178.754 176.600 -0.048 0.000 1.036 294 K CA 0.119 56.392 56.287 -0.024 0.000 0.984 294 K CB -0.060 32.410 32.500 -0.050 0.000 0.788 294 K HN 0.203 nan 8.250 nan 0.000 0.488 295 L N 1.190 122.365 121.223 -0.080 0.000 2.131 295 L HA -0.168 4.172 4.340 0.000 0.000 0.210 295 L C 2.679 179.589 176.870 0.067 0.000 1.092 295 L CA 1.158 55.906 54.840 -0.154 0.000 0.759 295 L CB -0.359 41.567 42.059 -0.221 0.000 0.903 295 L HN 0.139 nan 8.230 nan 0.000 0.435 296 K N 0.277 120.736 120.400 0.098 0.000 2.057 296 K HA -0.205 4.115 4.320 0.000 0.000 0.207 296 K C 1.461 178.170 176.600 0.182 0.000 1.049 296 K CA 1.769 58.155 56.287 0.166 0.000 0.931 296 K CB -0.078 32.485 32.500 0.106 0.000 0.714 296 K HN 0.274 nan 8.250 nan 0.000 0.440 297 D N 1.119 121.579 120.400 0.100 0.000 2.117 297 D HA -0.163 4.477 4.640 0.000 0.000 0.197 297 D C 1.886 178.232 176.300 0.076 0.000 0.987 297 D CA 0.632 54.675 54.000 0.071 0.000 0.829 297 D CB -0.207 40.612 40.800 0.032 0.000 0.961 297 D HN 0.140 nan 8.370 nan 0.000 0.460 298 L N -0.067 121.206 121.223 0.083 0.000 2.083 298 L HA -0.096 4.244 4.340 0.000 0.000 0.209 298 L C 1.992 178.993 176.870 0.219 0.000 1.083 298 L CA 1.245 56.145 54.840 0.100 0.000 0.752 298 L CB -0.550 41.526 42.059 0.027 0.000 0.899 298 L HN -0.065 nan 8.230 nan 0.000 0.433 299 F N -0.223 119.846 119.950 0.198 0.000 2.146 299 F HA -0.169 4.358 4.527 0.000 0.000 0.298 299 F C 2.298 178.132 175.800 0.058 0.000 1.096 299 F CA 1.915 60.016 58.000 0.168 0.000 1.275 299 F CB -0.790 38.308 39.000 0.164 0.000 1.008 299 F HN 0.040 nan 8.300 nan 0.000 0.480 300 T N 0.039 114.568 114.554 -0.042 0.000 2.720 300 T HA -0.288 4.062 4.350 0.000 0.000 0.268 300 T C 1.866 176.473 174.700 -0.155 0.000 1.037 300 T CA 1.813 63.837 62.100 -0.127 0.000 1.144 300 T CB -0.452 68.416 68.868 0.000 0.000 0.864 300 T HN 0.494 nan 8.240 nan 0.000 0.444 301 E N 0.586 120.734 120.200 -0.088 0.000 2.110 301 E HA -0.123 4.227 4.350 0.000 0.000 0.193 301 E C 2.249 178.764 176.600 -0.141 0.000 0.988 301 E CA 0.826 57.176 56.400 -0.084 0.000 0.804 301 E CB -0.266 29.410 29.700 -0.041 0.000 0.745 301 E HN 0.462 nan 8.360 nan 0.000 0.458 302 L N 0.800 121.917 121.223 -0.177 0.000 2.042 302 L HA -0.239 4.101 4.340 0.000 0.000 0.210 302 L C 2.474 179.151 176.870 -0.321 0.000 1.076 302 L CA 1.556 56.260 54.840 -0.227 0.000 0.749 302 L CB -0.161 41.775 42.059 -0.205 0.000 0.893 302 L HN 0.219 nan 8.230 nan 0.000 0.432 303 Q N -0.359 119.189 119.800 -0.420 0.000 2.291 303 Q HA -0.211 4.129 4.340 0.000 0.000 0.205 303 Q C 1.934 177.815 176.000 -0.197 0.000 0.970 303 Q CA 1.253 56.850 55.803 -0.343 0.000 0.876 303 Q CB 0.006 28.515 28.738 -0.382 0.000 0.935 303 Q HN 0.586 nan 8.270 nan 0.000 0.455 304 K N 0.312 120.612 120.400 -0.166 0.000 2.366 304 K HA -0.049 4.271 4.320 0.000 0.000 0.198 304 K C 1.300 177.779 176.600 -0.202 0.000 1.044 304 K CA 0.736 56.977 56.287 -0.078 0.000 0.973 304 K CB 0.248 32.720 32.500 -0.047 0.000 0.767 304 K HN 0.049 nan 8.250 nan 0.000 0.475 305 K N -0.161 120.014 120.400 -0.376 0.000 2.450 305 K HA 0.268 4.588 4.320 0.000 0.000 0.206 305 K C -0.015 176.212 176.600 -0.623 0.000 1.148 305 K CA 0.030 56.055 56.287 -0.435 0.000 1.014 305 K CB 1.168 33.538 32.500 -0.218 0.000 0.966 305 K HN -0.039 nan 8.250 nan 0.000 0.566 306 I N 1.578 121.753 120.570 -0.657 0.000 2.418 306 I HA 0.294 4.464 4.170 0.000 0.000 0.287 306 I C -1.194 174.614 176.117 -0.514 0.000 1.008 306 I CA -0.884 60.118 61.300 -0.498 0.000 1.104 306 I CB 1.232 39.079 38.000 -0.255 0.000 1.264 306 I HN -0.064 nan 8.210 nan 0.000 0.438 307 Y N 5.023 125.306 120.300 -0.028 0.000 2.341 307 Y HA 0.524 5.074 4.550 0.000 0.000 0.338 307 Y C -0.108 175.787 175.900 -0.008 0.000 0.965 307 Y CA -1.244 56.843 58.100 -0.021 0.000 1.108 307 Y CB 2.048 40.500 38.460 -0.014 0.000 1.180 307 Y HN 0.157 nan 8.280 nan 0.000 0.458 308 V N 5.569 125.565 119.914 0.138 0.000 2.347 308 V HA 0.229 4.349 4.120 0.000 0.000 0.280 308 V C 0.255 176.400 176.094 0.084 0.000 1.021 308 V CA -0.722 61.630 62.300 0.087 0.000 0.847 308 V CB 0.356 32.213 31.823 0.057 0.000 0.990 308 V HN 0.594 nan 8.190 nan 0.000 0.444 309 I N 0.000 120.615 120.570 0.075 0.000 2.984 309 I HA 0.000 4.170 4.170 0.000 0.000 0.288 309 I CA 0.000 61.332 61.300 0.054 0.000 1.566 309 I CB 0.000 38.029 38.000 0.049 0.000 1.214 309 I HN 0.000 nan 8.210 nan 0.000 0.494