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 2j50_1_A DATA FIRST_RESID 128 DATA SEQUENCE WALEDFEIGR PLGKGKFGNV YLAREKQSKF ILALKVLFKA QLEKAGVEHQ DATA SEQUENCE LRREVEIQSH LRHPNILRLY GYFHDATRVY LILEYAPLGT VYRELQKLSK DATA SEQUENCE FDEQRTATYI TELANALSYC HSKRVIHRDI KPENLLLGSA GELKIADFGW DATA SEQUENCE SVXXXXXXXX TLCGTLDYLP PEMIEXXXXD EKVDLWSLGV LCYEFLVGKP DATA SEQUENCE PFEANTYQET YKRISRVEFT FPDFVTEGAR DLISRLLKHN PSQRPMLREV DATA SEQUENCE LEHPWITANS SK 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 W HA 0.000 nan 4.660 nan 0.000 0.303 128 W C 0.000 176.138 176.519 -0.634 0.000 1.175 128 W CA 0.000 57.178 57.345 -0.279 0.000 1.226 128 W CB 0.000 29.395 29.460 -0.108 0.000 1.126 129 A N 2.209 124.765 122.820 -0.440 0.000 2.568 129 A HA 0.633 4.950 4.320 -0.007 0.000 0.291 129 A C -0.434 176.765 177.584 -0.642 0.000 1.159 129 A CA -0.385 51.151 52.037 -0.836 0.000 0.679 129 A CB 1.227 20.032 19.000 -0.324 0.000 1.285 129 A HN 0.695 nan 8.150 nan 0.000 0.428 130 L N -0.392 120.626 121.223 -0.341 0.000 2.141 130 L HA 0.011 4.347 4.340 -0.007 0.000 0.209 130 L C 1.805 178.716 176.870 0.067 0.000 1.094 130 L CA 2.394 57.230 54.840 -0.007 0.000 0.763 130 L CB -0.693 41.327 42.059 -0.064 0.000 0.908 130 L HN 0.822 nan 8.230 nan 0.000 0.437 131 E N -0.031 120.150 120.200 -0.031 0.000 2.265 131 E HA -0.152 4.194 4.350 -0.007 0.000 0.196 131 E C 1.228 177.783 176.600 -0.074 0.000 0.996 131 E CA 1.024 57.403 56.400 -0.036 0.000 0.832 131 E CB -0.272 29.393 29.700 -0.058 0.000 0.756 131 E HN 0.556 nan 8.360 nan 0.000 0.491 132 D N -0.645 119.659 120.400 -0.161 0.000 2.324 132 D HA 0.006 4.642 4.640 -0.007 0.000 0.235 132 D C -0.411 175.508 176.300 -0.634 0.000 1.095 132 D CA 0.347 54.122 54.000 -0.375 0.000 0.871 132 D CB -0.073 40.464 40.800 -0.439 0.000 0.906 132 D HN 0.120 nan 8.370 nan 0.000 0.522 133 F N 0.410 120.376 119.950 0.027 0.000 2.565 133 F HA 0.288 4.811 4.527 -0.006 0.000 0.313 133 F C 0.460 176.264 175.800 0.005 0.000 1.091 133 F CA -1.117 56.905 58.000 0.036 0.000 0.915 133 F CB 2.208 41.235 39.000 0.044 0.000 1.208 133 F HN -0.379 nan 8.300 nan 0.000 0.453 134 E N 3.041 123.357 120.200 0.192 0.000 2.156 134 E HA 0.393 4.739 4.350 -0.007 0.000 0.279 134 E C -0.944 175.709 176.600 0.088 0.000 0.965 134 E CA -0.643 55.815 56.400 0.096 0.000 0.789 134 E CB 1.085 30.819 29.700 0.058 0.000 1.098 134 E HN 0.357 nan 8.360 nan 0.000 0.397 135 I N 3.425 124.017 120.570 0.037 0.000 2.428 135 I HA 0.234 4.400 4.170 -0.007 0.000 0.289 135 I C 0.995 177.119 176.117 0.012 0.000 1.019 135 I CA 0.214 61.510 61.300 -0.007 0.000 1.351 135 I CB 0.956 38.887 38.000 -0.115 0.000 1.412 135 I HN 0.655 nan 8.210 nan 0.000 0.513 136 G N 6.841 115.664 108.800 0.039 0.000 3.019 136 G HA2 0.402 4.358 3.960 -0.007 0.000 0.152 136 G HA3 0.402 4.358 3.960 -0.007 0.000 0.152 136 G C -0.032 174.933 174.900 0.107 0.000 1.320 136 G CA -0.657 44.473 45.100 0.049 0.000 1.013 136 G HN 0.638 nan 8.290 nan 0.000 0.593 137 R N 0.193 120.750 120.500 0.095 0.000 2.490 137 R HA 0.385 4.721 4.340 -0.007 0.000 0.278 137 R C -2.776 173.624 176.300 0.166 0.000 1.069 137 R CA -1.151 55.020 56.100 0.119 0.000 1.080 137 R CB 0.541 30.881 30.300 0.066 0.000 1.030 137 R HN 0.077 nan 8.270 nan 0.000 0.491 138 P HA 0.046 nan 4.420 nan 0.000 0.271 138 P C -0.069 177.207 177.300 -0.039 0.000 1.216 138 P CA -0.127 62.952 63.100 -0.034 0.000 0.776 138 P CB 0.682 32.317 31.700 -0.107 0.000 0.881 139 L N 1.216 122.392 121.223 -0.079 0.000 2.408 139 L HA 0.407 4.743 4.340 -0.007 0.000 0.215 139 L C 1.108 177.961 176.870 -0.028 0.000 1.081 139 L CA 0.626 55.465 54.840 -0.002 0.000 0.840 139 L CB -0.053 42.046 42.059 0.067 0.000 1.002 139 L HN 0.613 nan 8.230 nan 0.000 0.468 140 G N -0.598 108.149 108.800 -0.088 0.000 2.325 140 G HA2 0.202 4.158 3.960 -0.007 0.000 0.297 140 G HA3 0.202 4.158 3.960 -0.007 0.000 0.297 140 G C -1.733 173.110 174.900 -0.096 0.000 1.448 140 G CA -0.831 44.229 45.100 -0.067 0.000 0.838 140 G HN -0.199 nan 8.290 nan 0.000 0.579 141 K N -0.678 119.681 120.400 -0.069 0.000 2.123 141 K HA 0.744 5.060 4.320 -0.007 0.000 0.248 141 K C 0.393 176.959 176.600 -0.056 0.000 0.969 141 K CA -0.266 55.983 56.287 -0.063 0.000 0.882 141 K CB 2.139 34.610 32.500 -0.048 0.000 1.080 141 K HN 0.770 nan 8.250 nan 0.000 0.441 142 G N 0.114 108.886 108.800 -0.046 0.000 3.140 142 G HA2 0.173 4.129 3.960 -0.007 0.000 0.271 142 G HA3 0.173 4.129 3.960 -0.007 0.000 0.271 142 G C 0.044 174.852 174.900 -0.153 0.000 1.370 142 G CA -0.527 44.535 45.100 -0.064 0.000 1.014 142 G HN 0.357 nan 8.290 nan 0.000 0.541 143 K N -0.730 119.482 120.400 -0.315 0.000 2.211 143 K HA 0.052 4.368 4.320 -0.007 0.000 0.203 143 K C 0.512 176.532 176.600 -0.967 0.000 1.050 143 K CA 1.092 56.914 56.287 -0.774 0.000 0.945 143 K CB -0.167 31.563 32.500 -1.284 0.000 0.732 143 K HN 0.438 nan 8.250 nan 0.000 0.451 144 F N -0.596 119.385 119.950 0.053 0.000 2.815 144 F HA 0.457 4.980 4.527 -0.007 0.000 0.335 144 F C 0.676 176.576 175.800 0.167 0.000 1.179 144 F CA -0.604 57.458 58.000 0.103 0.000 1.204 144 F CB 1.209 40.251 39.000 0.070 0.000 1.050 144 F HN 0.001 nan 8.300 nan 0.000 0.510 145 G N 0.094 109.036 108.800 0.237 0.000 2.356 145 G HA2 0.169 4.125 3.960 -0.007 0.000 0.300 145 G HA3 0.169 4.125 3.960 -0.007 0.000 0.300 145 G C -1.811 173.136 174.900 0.079 0.000 1.331 145 G CA -1.105 44.123 45.100 0.214 0.000 0.905 145 G HN -0.020 nan 8.290 nan 0.000 0.587 146 N N -1.819 116.901 118.700 0.034 0.000 2.447 146 N HA 0.709 5.445 4.740 -0.007 0.000 0.271 146 N C -0.772 174.641 175.510 -0.161 0.000 1.226 146 N CA -0.254 52.717 53.050 -0.132 0.000 0.980 146 N CB 2.047 40.356 38.487 -0.297 0.000 1.206 146 N HN 0.838 nan 8.380 nan 0.000 0.558 147 V N 1.500 121.232 119.914 -0.302 0.000 2.612 147 V HA 0.518 4.634 4.120 -0.007 0.000 0.301 147 V C -1.800 174.172 176.094 -0.203 0.000 1.059 147 V CA -0.373 61.861 62.300 -0.108 0.000 0.886 147 V CB 0.330 32.158 31.823 0.007 0.000 1.007 147 V HN 0.566 nan 8.190 nan 0.000 0.426 148 Y N 5.166 125.491 120.300 0.042 0.000 2.587 148 Y HA 0.703 5.249 4.550 -0.007 0.000 0.337 148 Y C -0.125 175.793 175.900 0.029 0.000 1.065 148 Y CA -1.543 56.580 58.100 0.039 0.000 1.126 148 Y CB 1.530 40.010 38.460 0.033 0.000 1.279 148 Y HN 0.645 nan 8.280 nan 0.000 0.489 149 L N 2.058 123.389 121.223 0.179 0.000 2.305 149 L HA 0.794 5.130 4.340 -0.007 0.000 0.281 149 L C -0.350 176.539 176.870 0.031 0.000 1.085 149 L CA -0.017 54.840 54.840 0.028 0.000 0.813 149 L CB -0.095 41.897 42.059 -0.112 0.000 1.157 149 L HN 0.764 nan 8.230 nan 0.000 0.436 150 A N 4.970 127.797 122.820 0.011 0.000 2.532 150 A HA 0.907 5.223 4.320 -0.007 0.000 0.290 150 A C -1.143 176.487 177.584 0.076 0.000 1.143 150 A CA -0.875 51.194 52.037 0.054 0.000 0.728 150 A CB 1.397 20.437 19.000 0.067 0.000 1.317 150 A HN 0.717 nan 8.150 nan 0.000 0.414 151 R N 0.453 121.044 120.500 0.151 0.000 2.561 151 R HA 0.446 4.782 4.340 -0.007 0.000 0.297 151 R C -0.898 175.552 176.300 0.250 0.000 0.969 151 R CA -0.263 55.926 56.100 0.149 0.000 0.879 151 R CB 1.431 31.769 30.300 0.064 0.000 1.178 151 R HN 0.790 nan 8.270 nan 0.000 0.445 152 E N 3.822 124.184 120.200 0.270 0.000 2.104 152 E HA 0.023 4.369 4.350 -0.007 0.000 0.278 152 E C 0.011 176.620 176.600 0.015 0.000 1.127 152 E CA -0.009 56.461 56.400 0.116 0.000 0.897 152 E CB 0.706 30.539 29.700 0.222 0.000 1.043 152 E HN 0.589 nan 8.360 nan 0.000 0.410 153 K N 2.775 123.132 120.400 -0.073 0.000 2.034 153 K HA -0.277 4.040 4.320 -0.007 0.000 0.214 153 K C 1.788 178.354 176.600 -0.057 0.000 1.051 153 K CA 1.844 58.096 56.287 -0.058 0.000 0.931 153 K CB -0.020 32.428 32.500 -0.087 0.000 0.715 153 K HN 0.586 nan 8.250 nan 0.000 0.446 154 Q N -0.101 119.641 119.800 -0.097 0.000 2.364 154 Q HA -0.101 4.235 4.340 -0.007 0.000 0.209 154 Q C 1.287 177.253 176.000 -0.056 0.000 0.977 154 Q CA 1.520 57.269 55.803 -0.089 0.000 0.885 154 Q CB 0.160 28.817 28.738 -0.134 0.000 0.941 154 Q HN 0.370 nan 8.270 nan 0.000 0.464 155 S N -2.158 113.533 115.700 -0.016 0.000 2.893 155 S HA 0.232 4.698 4.470 -0.007 0.000 0.258 155 S C 0.280 174.933 174.600 0.087 0.000 1.034 155 S CA -0.504 57.706 58.200 0.017 0.000 1.167 155 S CB 0.557 63.749 63.200 -0.012 0.000 1.137 155 S HN 0.189 nan 8.310 nan 0.000 0.650 156 K N 0.296 120.745 120.400 0.081 0.000 3.020 156 K HA -0.195 4.121 4.320 -0.007 0.000 0.266 156 K C -0.743 175.952 176.600 0.157 0.000 1.067 156 K CA 0.516 56.857 56.287 0.089 0.000 0.780 156 K CB -1.503 31.032 32.500 0.058 0.000 1.220 156 K HN 0.582 nan 8.250 nan 0.000 0.483 157 F N 1.938 121.900 119.950 0.021 0.000 2.410 157 F HA 0.285 4.808 4.527 -0.007 0.000 0.348 157 F C 0.744 176.586 175.800 0.071 0.000 1.106 157 F CA -1.446 56.575 58.000 0.035 0.000 1.163 157 F CB 0.558 39.567 39.000 0.015 0.000 1.129 157 F HN -0.039 nan 8.300 nan 0.000 0.516 158 I N 5.983 126.219 120.570 -0.556 0.000 2.532 158 I HA 0.626 4.792 4.170 -0.007 0.000 0.292 158 I C -0.722 175.089 176.117 -0.509 0.000 1.014 158 I CA -0.856 60.195 61.300 -0.416 0.000 1.340 158 I CB 0.533 38.329 38.000 -0.340 0.000 1.422 158 I HN 0.640 nan 8.210 nan 0.000 0.528 159 L N 1.588 122.717 121.223 -0.156 0.000 3.140 159 L HA 0.882 5.219 4.340 -0.007 0.000 0.297 159 L C -0.816 176.121 176.870 0.111 0.000 0.958 159 L CA -1.032 53.851 54.840 0.071 0.000 1.030 159 L CB 0.651 42.845 42.059 0.226 0.000 1.612 159 L HN 0.780 nan 8.230 nan 0.000 0.363 160 A N 0.563 123.496 122.820 0.188 0.000 2.318 160 A HA 0.851 5.167 4.320 -0.007 0.000 0.324 160 A C -1.318 176.312 177.584 0.077 0.000 1.170 160 A CA -0.413 51.721 52.037 0.162 0.000 0.810 160 A CB 1.211 20.346 19.000 0.224 0.000 1.198 160 A HN 0.858 nan 8.150 nan 0.000 0.484 161 L N 2.140 123.401 121.223 0.064 0.000 2.276 161 L HA 0.508 4.844 4.340 -0.007 0.000 0.286 161 L C -0.002 176.935 176.870 0.113 0.000 1.024 161 L CA -0.101 54.736 54.840 -0.006 0.000 0.826 161 L CB 0.947 42.966 42.059 -0.068 0.000 1.211 161 L HN 0.665 nan 8.230 nan 0.000 0.422 162 K N 4.260 124.688 120.400 0.048 0.000 2.240 162 K HA 0.594 4.910 4.320 -0.007 0.000 0.271 162 K C -1.408 175.170 176.600 -0.037 0.000 1.018 162 K CA -0.662 55.659 56.287 0.056 0.000 0.874 162 K CB 1.161 33.712 32.500 0.085 0.000 1.098 162 K HN 0.490 nan 8.250 nan 0.000 0.458 163 V N 6.418 126.302 119.914 -0.050 0.000 2.370 163 V HA 0.331 4.447 4.120 -0.007 0.000 0.279 163 V C -0.257 175.639 176.094 -0.329 0.000 1.029 163 V CA -0.766 61.349 62.300 -0.308 0.000 0.870 163 V CB 0.940 32.612 31.823 -0.250 0.000 0.984 163 V HN 0.665 nan 8.190 nan 0.000 0.451 164 L N 5.382 126.354 121.223 -0.417 0.000 2.316 164 L HA 0.524 4.860 4.340 -0.007 0.000 0.280 164 L C -0.644 176.062 176.870 -0.272 0.000 1.006 164 L CA -0.339 54.374 54.840 -0.212 0.000 0.836 164 L CB 1.299 43.274 42.059 -0.139 0.000 1.221 164 L HN 0.480 nan 8.230 nan 0.000 0.418 165 F N 3.341 123.288 119.950 -0.006 0.000 2.533 165 F HA 0.076 4.599 4.527 -0.006 0.000 0.378 165 F C 1.666 177.459 175.800 -0.011 0.000 1.070 165 F CA 0.042 58.035 58.000 -0.011 0.000 1.172 165 F CB 0.504 39.524 39.000 0.035 0.000 1.085 165 F HN 0.484 nan 8.300 nan 0.000 0.552 166 K N 2.798 123.265 120.400 0.113 0.000 2.034 166 K HA -0.303 4.013 4.320 -0.007 0.000 0.214 166 K C 2.274 178.920 176.600 0.076 0.000 1.051 166 K CA 1.769 58.084 56.287 0.047 0.000 0.931 166 K CB -0.384 32.140 32.500 0.041 0.000 0.715 166 K HN 0.771 nan 8.250 nan 0.000 0.446 167 A N 1.393 124.282 122.820 0.115 0.000 1.859 167 A HA -0.314 4.002 4.320 -0.007 0.000 0.217 167 A C 2.139 179.785 177.584 0.103 0.000 1.198 167 A CA 1.942 54.030 52.037 0.084 0.000 0.629 167 A CB -0.799 18.239 19.000 0.064 0.000 0.830 167 A HN 0.393 nan 8.150 nan 0.000 0.446 168 Q N -0.881 119.019 119.800 0.166 0.000 2.197 168 Q HA -0.142 4.194 4.340 -0.007 0.000 0.207 168 Q C 2.047 178.236 176.000 0.314 0.000 0.984 168 Q CA 1.383 57.330 55.803 0.239 0.000 0.869 168 Q CB -0.257 28.680 28.738 0.332 0.000 0.906 168 Q HN 0.737 nan 8.270 nan 0.000 0.426 169 L N 0.183 121.498 121.223 0.154 0.000 2.044 169 L HA -0.158 4.178 4.340 -0.007 0.000 0.205 169 L C 2.175 179.038 176.870 -0.012 0.000 1.075 169 L CA 0.829 55.617 54.840 -0.087 0.000 0.747 169 L CB -0.395 41.517 42.059 -0.246 0.000 0.903 169 L HN 0.205 nan 8.230 nan 0.000 0.435 170 E N 0.356 120.562 120.200 0.009 0.000 2.219 170 E HA -0.279 4.067 4.350 -0.007 0.000 0.198 170 E C 1.903 178.520 176.600 0.029 0.000 0.998 170 E CA 1.078 57.483 56.400 0.008 0.000 0.818 170 E CB -0.161 29.544 29.700 0.008 0.000 0.741 170 E HN 0.244 nan 8.360 nan 0.000 0.477 171 K N 1.284 121.723 120.400 0.064 0.000 2.167 171 K HA 0.034 4.350 4.320 -0.007 0.000 0.203 171 K C 1.447 178.099 176.600 0.086 0.000 1.052 171 K CA 1.124 57.452 56.287 0.068 0.000 0.956 171 K CB -0.056 32.491 32.500 0.077 0.000 0.735 171 K HN 0.033 nan 8.250 nan 0.000 0.451 172 A N -0.083 122.819 122.820 0.137 0.000 2.415 172 A HA 0.410 4.726 4.320 -0.007 0.000 0.248 172 A C 0.796 178.443 177.584 0.106 0.000 1.299 172 A CA 0.160 52.289 52.037 0.154 0.000 0.899 172 A CB -0.760 18.431 19.000 0.318 0.000 0.997 172 A HN 0.394 nan 8.150 nan 0.000 0.506 173 G N -0.378 108.464 108.800 0.069 0.000 2.372 173 G HA2 -0.150 3.806 3.960 -0.007 0.000 0.297 173 G HA3 -0.150 3.806 3.960 -0.007 0.000 0.297 173 G C 0.633 175.619 174.900 0.144 0.000 1.005 173 G CA 1.014 46.158 45.100 0.073 0.000 1.173 173 G HN 1.646 nan 8.290 nan 0.000 0.511 174 V N -3.690 116.277 119.914 0.088 0.000 3.380 174 V HA 0.286 4.402 4.120 -0.007 0.000 0.277 174 V C 1.861 177.950 176.094 -0.008 0.000 1.590 174 V CA 1.110 63.417 62.300 0.012 0.000 1.019 174 V CB 0.226 31.965 31.823 -0.139 0.000 0.828 174 V HN 0.318 nan 8.190 nan 0.000 0.427 175 E N 2.886 123.096 120.200 0.017 0.000 2.253 175 E HA -0.295 4.051 4.350 -0.007 0.000 0.202 175 E C 1.905 178.529 176.600 0.040 0.000 1.014 175 E CA 2.495 58.881 56.400 -0.025 0.000 0.823 175 E CB -0.914 28.770 29.700 -0.027 0.000 0.736 175 E HN 0.975 nan 8.360 nan 0.000 0.478 176 H N -0.490 118.516 119.070 -0.107 0.000 2.506 176 H HA 0.197 4.750 4.556 -0.007 0.000 0.289 176 H C 1.936 177.211 175.328 -0.089 0.000 1.009 176 H CA 1.034 57.028 56.048 -0.090 0.000 1.303 176 H CB -0.646 29.079 29.762 -0.062 0.000 1.453 176 H HN 0.322 nan 8.280 nan 0.000 0.526 177 Q N 0.810 120.240 119.800 -0.616 0.000 2.020 177 Q HA -0.112 4.224 4.340 -0.007 0.000 0.202 177 Q C 2.358 178.214 176.000 -0.241 0.000 0.982 177 Q CA 1.578 57.091 55.803 -0.484 0.000 0.838 177 Q CB -0.059 28.425 28.738 -0.422 0.000 0.899 177 Q HN 0.363 nan 8.270 nan 0.000 0.423 178 L N 1.361 122.461 121.223 -0.207 0.000 2.051 178 L HA -0.254 4.082 4.340 -0.007 0.000 0.214 178 L C 2.714 179.459 176.870 -0.209 0.000 1.076 178 L CA 2.255 56.980 54.840 -0.191 0.000 0.758 178 L CB -0.493 41.420 42.059 -0.242 0.000 0.890 178 L HN 0.246 nan 8.230 nan 0.000 0.433 179 R N -0.660 119.717 120.500 -0.205 0.000 2.127 179 R HA -0.190 4.146 4.340 -0.007 0.000 0.238 179 R C 2.349 178.550 176.300 -0.165 0.000 1.134 179 R CA 1.643 57.615 56.100 -0.213 0.000 0.975 179 R CB -0.161 30.050 30.300 -0.150 0.000 0.865 179 R HN 0.411 nan 8.270 nan 0.000 0.447 180 R N 0.219 120.637 120.500 -0.136 0.000 2.066 180 R HA -0.090 4.246 4.340 -0.007 0.000 0.232 180 R C 2.272 178.535 176.300 -0.061 0.000 1.131 180 R CA 1.837 57.882 56.100 -0.091 0.000 0.955 180 R CB -0.235 30.005 30.300 -0.100 0.000 0.851 180 R HN 0.409 nan 8.270 nan 0.000 0.432 181 E N 0.531 120.700 120.200 -0.052 0.000 2.031 181 E HA -0.172 4.174 4.350 -0.007 0.000 0.193 181 E C 2.098 178.690 176.600 -0.013 0.000 0.994 181 E CA 1.253 57.673 56.400 0.034 0.000 0.800 181 E CB -0.270 29.477 29.700 0.080 0.000 0.752 181 E HN 0.050 nan 8.360 nan 0.000 0.447 182 V N 1.845 121.682 119.914 -0.129 0.000 2.324 182 V HA -0.300 3.816 4.120 -0.007 0.000 0.250 182 V C 2.168 178.207 176.094 -0.093 0.000 1.060 182 V CA 1.947 64.130 62.300 -0.195 0.000 1.042 182 V CB -0.266 31.287 31.823 -0.451 0.000 0.650 182 V HN 0.256 nan 8.190 nan 0.000 0.450 183 E N -0.113 120.029 120.200 -0.097 0.000 2.049 183 E HA -0.228 4.118 4.350 -0.007 0.000 0.198 183 E C 2.053 178.529 176.600 -0.207 0.000 1.007 183 E CA 2.221 58.569 56.400 -0.086 0.000 0.809 183 E CB -0.360 29.313 29.700 -0.046 0.000 0.749 183 E HN 0.669 nan 8.360 nan 0.000 0.450 184 I N 0.802 121.304 120.570 -0.114 0.000 2.060 184 I HA -0.318 3.848 4.170 -0.007 0.000 0.233 184 I C 2.838 178.837 176.117 -0.197 0.000 1.054 184 I CA 1.329 62.561 61.300 -0.113 0.000 1.318 184 I CB -0.530 37.462 38.000 -0.014 0.000 1.054 184 I HN 0.128 nan 8.210 nan 0.000 0.395 185 Q N 0.781 120.476 119.800 -0.176 0.000 2.404 185 Q HA -0.258 4.078 4.340 -0.007 0.000 0.214 185 Q C 1.994 177.911 176.000 -0.139 0.000 0.992 185 Q CA 1.987 57.658 55.803 -0.220 0.000 0.899 185 Q CB -0.116 28.612 28.738 -0.016 0.000 0.921 185 Q HN 0.640 nan 8.270 nan 0.000 0.453 186 S N -2.244 113.361 115.700 -0.157 0.000 2.561 186 S HA -0.082 4.384 4.470 -0.007 0.000 0.225 186 S C 0.653 175.218 174.600 -0.059 0.000 0.977 186 S CA 0.622 58.752 58.200 -0.118 0.000 0.926 186 S CB -0.110 63.017 63.200 -0.123 0.000 0.769 186 S HN 0.591 nan 8.310 nan 0.000 0.533 187 H N -0.076 118.999 119.070 0.007 0.000 2.674 187 H HA 0.448 5.001 4.556 -0.006 0.000 0.274 187 H C -0.586 174.760 175.328 0.031 0.000 1.121 187 H CA -0.513 55.547 56.048 0.020 0.000 1.132 187 H CB 0.443 30.205 29.762 0.000 0.000 1.606 187 H HN 0.254 nan 8.280 nan 0.000 0.558 188 L N 2.540 123.817 121.223 0.090 0.000 2.272 188 L HA 0.386 4.722 4.340 -0.007 0.000 0.284 188 L C -0.257 176.719 176.870 0.176 0.000 1.045 188 L CA -0.270 54.653 54.840 0.139 0.000 0.842 188 L CB 0.751 42.714 42.059 -0.161 0.000 1.224 188 L HN 0.136 nan 8.230 nan 0.000 0.430 189 R N 2.917 123.553 120.500 0.228 0.000 2.275 189 R HA 0.497 4.833 4.340 -0.007 0.000 0.326 189 R C -0.840 175.338 176.300 -0.203 0.000 0.973 189 R CA -0.652 55.471 56.100 0.039 0.000 0.854 189 R CB 1.276 31.610 30.300 0.056 0.000 1.156 189 R HN 0.438 nan 8.270 nan 0.000 0.487 190 H N 4.041 122.958 119.070 -0.254 0.000 3.086 190 H HA 0.129 4.681 4.556 -0.006 0.000 0.353 190 H C -2.183 173.072 175.328 -0.122 0.000 1.134 190 H CA -1.746 54.098 56.048 -0.339 0.000 1.248 190 H CB 2.611 32.068 29.762 -0.508 0.000 1.878 190 H HN 0.285 nan 8.280 nan 0.000 0.527 191 P HA -0.131 nan 4.420 nan 0.000 0.220 191 P C 0.304 177.680 177.300 0.128 0.000 1.144 191 P CA 1.044 64.090 63.100 -0.089 0.000 0.800 191 P CB 0.534 32.117 31.700 -0.195 0.000 0.772 192 N N -0.286 118.680 118.700 0.444 0.000 2.273 192 N HA 0.235 4.971 4.740 -0.007 0.000 0.231 192 N C 0.201 175.846 175.510 0.224 0.000 1.134 192 N CA 0.074 53.307 53.050 0.305 0.000 0.856 192 N CB 0.796 39.464 38.487 0.301 0.000 1.068 192 N HN 0.311 nan 8.380 nan 0.000 0.510 193 I N 1.190 121.899 120.570 0.230 0.000 2.512 193 I HA 0.152 4.318 4.170 -0.007 0.000 0.287 193 I C -0.439 175.778 176.117 0.166 0.000 1.069 193 I CA -1.033 60.396 61.300 0.215 0.000 1.056 193 I CB 2.502 40.628 38.000 0.209 0.000 1.229 193 I HN -0.214 nan 8.210 nan 0.000 0.429 194 L N 6.355 127.686 121.223 0.181 0.000 2.700 194 L HA -0.027 4.309 4.340 -0.007 0.000 0.276 194 L C 0.610 177.519 176.870 0.065 0.000 1.200 194 L CA 0.540 55.456 54.840 0.127 0.000 0.951 194 L CB -0.199 41.972 42.059 0.188 0.000 1.226 194 L HN 0.508 nan 8.230 nan 0.000 0.489 195 R N 4.614 125.079 120.500 -0.059 0.000 2.370 195 R HA 0.271 4.607 4.340 -0.007 0.000 0.309 195 R C -0.963 175.118 176.300 -0.366 0.000 1.059 195 R CA -0.183 55.785 56.100 -0.221 0.000 0.981 195 R CB 0.174 30.262 30.300 -0.352 0.000 0.972 195 R HN 0.597 nan 8.270 nan 0.000 0.437 196 L N 6.741 127.836 121.223 -0.213 0.000 2.315 196 L HA 0.266 4.602 4.340 -0.007 0.000 0.278 196 L C -0.371 176.448 176.870 -0.085 0.000 1.088 196 L CA 0.113 54.862 54.840 -0.151 0.000 0.899 196 L CB 0.207 42.221 42.059 -0.075 0.000 1.277 196 L HN 0.812 nan 8.230 nan 0.000 0.431 197 Y N 3.762 124.115 120.300 0.089 0.000 2.224 197 Y HA 0.188 4.734 4.550 -0.006 0.000 0.289 197 Y C 1.579 177.525 175.900 0.076 0.000 1.146 197 Y CA 0.622 58.796 58.100 0.124 0.000 1.182 197 Y CB 0.084 38.659 38.460 0.191 0.000 0.983 197 Y HN 0.680 nan 8.280 nan 0.000 0.524 198 G N -1.919 106.909 108.800 0.047 0.000 2.441 198 G HA2 0.447 4.403 3.960 -0.007 0.000 0.294 198 G HA3 0.447 4.403 3.960 -0.007 0.000 0.294 198 G C -2.199 172.612 174.900 -0.149 0.000 1.393 198 G CA -0.482 44.531 45.100 -0.144 0.000 0.796 198 G HN 0.053 nan 8.290 nan 0.000 0.494 199 Y N -1.739 118.552 120.300 -0.015 0.000 2.656 199 Y HA 0.863 5.409 4.550 -0.006 0.000 0.334 199 Y C -1.216 174.819 175.900 0.224 0.000 1.179 199 Y CA -2.813 55.267 58.100 -0.034 0.000 1.050 199 Y CB 1.236 39.648 38.460 -0.081 0.000 1.308 199 Y HN 1.496 nan 8.280 nan 0.000 0.456 200 F N -0.239 119.959 119.950 0.414 0.000 2.708 200 F HA 0.680 5.203 4.527 -0.006 0.000 0.309 200 F C -1.467 174.594 175.800 0.436 0.000 1.120 200 F CA -1.022 57.220 58.000 0.403 0.000 0.978 200 F CB 1.282 40.413 39.000 0.219 0.000 1.283 200 F HN 0.937 nan 8.300 nan 0.000 0.439 201 H N 0.089 119.414 119.070 0.425 0.000 2.693 201 H HA 0.884 5.437 4.556 -0.007 0.000 0.348 201 H C -1.482 174.068 175.328 0.370 0.000 1.222 201 H CA -0.333 55.887 56.048 0.287 0.000 1.270 201 H CB 2.042 31.889 29.762 0.141 0.000 1.798 201 H HN 0.846 nan 8.280 nan 0.000 0.592 202 D N -0.914 119.661 120.400 0.292 0.000 3.557 202 D HA 0.274 4.910 4.640 -0.007 0.000 0.331 202 D C 1.117 177.535 176.300 0.196 0.000 1.442 202 D CA 0.072 54.203 54.000 0.218 0.000 0.971 202 D CB 0.374 41.355 40.800 0.302 0.000 1.423 202 D HN 0.582 nan 8.370 nan 0.000 0.604 203 A N -0.055 122.865 122.820 0.166 0.000 1.885 203 A HA -0.094 4.222 4.320 -0.007 0.000 0.215 203 A C 1.812 179.476 177.584 0.134 0.000 1.255 203 A CA 4.021 56.142 52.037 0.139 0.000 0.692 203 A CB -1.716 17.363 19.000 0.131 0.000 0.842 203 A HN 1.003 nan 8.150 nan 0.000 0.465 204 T N -2.745 111.895 114.554 0.143 0.000 3.129 204 T HA 0.453 4.799 4.350 -0.007 0.000 0.267 204 T C 0.247 175.035 174.700 0.147 0.000 1.018 204 T CA -0.003 62.192 62.100 0.158 0.000 0.903 204 T CB -0.242 68.746 68.868 0.200 0.000 1.067 204 T HN 0.790 nan 8.240 nan 0.000 0.549 205 R N -0.537 119.965 120.500 0.002 0.000 2.764 205 R HA 0.793 5.129 4.340 -0.007 0.000 0.270 205 R C -2.067 173.993 176.300 -0.400 0.000 1.014 205 R CA -0.999 54.932 56.100 -0.281 0.000 0.904 205 R CB 1.508 31.438 30.300 -0.616 0.000 1.236 205 R HN 0.007 nan 8.270 nan 0.000 0.466 206 V N 1.584 121.158 119.914 -0.566 0.000 2.680 206 V HA 0.481 4.597 4.120 -0.007 0.000 0.309 206 V C -1.355 174.276 176.094 -0.771 0.000 1.052 206 V CA -0.719 61.283 62.300 -0.496 0.000 0.908 206 V CB 1.603 33.255 31.823 -0.285 0.000 1.001 206 V HN 0.603 nan 8.190 nan 0.000 0.431 207 Y N 4.233 124.244 120.300 -0.480 0.000 2.393 207 Y HA 0.720 5.267 4.550 -0.006 0.000 0.341 207 Y C -0.158 175.429 175.900 -0.522 0.000 0.988 207 Y CA -0.941 56.766 58.100 -0.655 0.000 1.078 207 Y CB 1.621 39.295 38.460 -1.310 0.000 1.203 207 Y HN 0.349 nan 8.280 nan 0.000 0.453 208 L N 5.008 126.101 121.223 -0.217 0.000 2.342 208 L HA 0.421 4.758 4.340 -0.007 0.000 0.276 208 L C -0.987 175.793 176.870 -0.150 0.000 0.997 208 L CA -0.864 53.878 54.840 -0.163 0.000 0.838 208 L CB 1.204 43.148 42.059 -0.192 0.000 1.224 208 L HN 0.520 nan 8.230 nan 0.000 0.416 209 I N 5.082 125.554 120.570 -0.163 0.000 2.471 209 I HA 0.188 4.354 4.170 -0.007 0.000 0.294 209 I C 0.173 176.334 176.117 0.072 0.000 1.123 209 I CA 0.272 61.507 61.300 -0.109 0.000 1.336 209 I CB -0.255 37.646 38.000 -0.166 0.000 1.430 209 I HN 0.466 nan 8.210 nan 0.000 0.533 210 L N 5.179 126.461 121.223 0.098 0.000 2.334 210 L HA 0.432 4.768 4.340 -0.007 0.000 0.272 210 L C 0.760 177.752 176.870 0.202 0.000 1.020 210 L CA -0.834 54.060 54.840 0.090 0.000 0.812 210 L CB 1.602 43.719 42.059 0.098 0.000 1.264 210 L HN 0.556 nan 8.230 nan 0.000 0.439 211 E N 1.166 121.387 120.200 0.034 0.000 2.404 211 E HA -0.039 4.307 4.350 -0.007 0.000 0.261 211 E C -1.522 175.213 176.600 0.226 0.000 1.074 211 E CA -0.293 56.233 56.400 0.209 0.000 0.917 211 E CB 0.717 30.430 29.700 0.021 0.000 0.965 211 E HN 0.446 nan 8.360 nan 0.000 0.433 212 Y N 2.761 123.135 120.300 0.122 0.000 2.353 212 Y HA 0.479 5.025 4.550 -0.007 0.000 0.340 212 Y C -0.860 175.072 175.900 0.053 0.000 0.972 212 Y CA -0.810 57.328 58.100 0.062 0.000 1.157 212 Y CB 1.057 39.526 38.460 0.014 0.000 1.157 212 Y HN 0.585 nan 8.280 nan 0.000 0.495 213 A N 8.696 131.141 122.820 -0.625 0.000 2.260 213 A HA 0.470 4.786 4.320 -0.007 0.000 0.312 213 A C -2.246 174.788 177.584 -0.917 0.000 1.321 213 A CA -1.573 50.151 52.037 -0.521 0.000 0.928 213 A CB 0.444 19.294 19.000 -0.250 0.000 1.158 213 A HN 0.743 nan 8.150 nan 0.000 0.542 214 P HA -0.012 nan 4.420 nan 0.000 0.224 214 P C 0.934 178.154 177.300 -0.133 0.000 1.157 214 P CA 0.627 63.517 63.100 -0.351 0.000 0.799 214 P CB 0.192 31.893 31.700 0.002 0.000 0.809 215 L N -2.277 118.872 121.223 -0.125 0.000 2.591 215 L HA 0.262 4.598 4.340 -0.007 0.000 0.228 215 L C 1.318 178.152 176.870 -0.060 0.000 1.133 215 L CA 0.321 55.122 54.840 -0.065 0.000 0.880 215 L CB -1.099 40.931 42.059 -0.049 0.000 1.033 215 L HN 0.113 nan 8.230 nan 0.000 0.450 216 G N 0.834 109.580 108.800 -0.089 0.000 2.568 216 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.222 216 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.222 216 G C 0.029 174.901 174.900 -0.047 0.000 1.321 216 G CA -0.197 44.869 45.100 -0.057 0.000 0.893 216 G HN 0.283 nan 8.290 nan 0.000 0.569 217 T N -2.357 112.188 114.554 -0.015 0.000 2.902 217 T HA 0.619 4.965 4.350 -0.007 0.000 0.280 217 T C 1.481 176.194 174.700 0.022 0.000 0.992 217 T CA 0.396 62.500 62.100 0.007 0.000 1.015 217 T CB 1.704 70.606 68.868 0.058 0.000 1.044 217 T HN 1.297 nan 8.240 nan 0.000 0.520 218 V N 1.266 121.197 119.914 0.029 0.000 2.548 218 V HA -0.041 4.075 4.120 -0.007 0.000 0.249 218 V C 2.034 178.239 176.094 0.184 0.000 1.055 218 V CA 1.475 63.809 62.300 0.056 0.000 1.065 218 V CB -1.383 30.418 31.823 -0.037 0.000 0.681 218 V HN 0.952 nan 8.190 nan 0.000 0.462 219 Y N 1.154 121.481 120.300 0.046 0.000 2.207 219 Y HA -0.319 4.228 4.550 -0.006 0.000 0.287 219 Y C 2.755 178.685 175.900 0.051 0.000 1.156 219 Y CA 1.974 60.101 58.100 0.045 0.000 1.182 219 Y CB 0.053 38.519 38.460 0.009 0.000 0.979 219 Y HN 0.136 nan 8.280 nan 0.000 0.521 220 R N 1.214 121.623 120.500 -0.153 0.000 2.064 220 R HA -0.191 4.145 4.340 -0.007 0.000 0.228 220 R C 2.271 178.514 176.300 -0.095 0.000 1.144 220 R CA 2.177 58.148 56.100 -0.215 0.000 0.932 220 R CB -0.945 29.303 30.300 -0.086 0.000 0.833 220 R HN 0.547 nan 8.270 nan 0.000 0.429 221 E N -0.472 119.742 120.200 0.024 0.000 2.273 221 E HA -0.218 4.128 4.350 -0.007 0.000 0.198 221 E C 1.521 178.282 176.600 0.269 0.000 1.002 221 E CA 1.291 57.758 56.400 0.111 0.000 0.828 221 E CB -0.077 29.684 29.700 0.101 0.000 0.747 221 E HN 0.290 nan 8.360 nan 0.000 0.491 222 L N 0.353 121.687 121.223 0.184 0.000 2.253 222 L HA 0.028 4.364 4.340 -0.007 0.000 0.205 222 L C 2.191 179.007 176.870 -0.091 0.000 1.078 222 L CA 1.264 56.098 54.840 -0.011 0.000 0.805 222 L CB -0.070 41.851 42.059 -0.230 0.000 0.963 222 L HN 0.042 nan 8.230 nan 0.000 0.459 223 Q N -0.639 119.040 119.800 -0.201 0.000 2.488 223 Q HA -0.182 4.154 4.340 -0.007 0.000 0.211 223 Q C 1.873 177.800 176.000 -0.122 0.000 0.967 223 Q CA 0.950 56.608 55.803 -0.242 0.000 0.926 223 Q CB 0.169 28.605 28.738 -0.505 0.000 0.992 223 Q HN 0.512 nan 8.270 nan 0.000 0.506 224 K N -0.240 120.121 120.400 -0.065 0.000 2.157 224 K HA 0.040 4.356 4.320 -0.007 0.000 0.207 224 K C 1.300 177.905 176.600 0.009 0.000 1.030 224 K CA 0.248 56.522 56.287 -0.022 0.000 0.965 224 K CB 0.138 32.635 32.500 -0.005 0.000 0.877 224 K HN 0.204 nan 8.250 nan 0.000 0.460 225 L N 2.321 123.582 121.223 0.063 0.000 2.627 225 L HA 0.071 4.407 4.340 -0.007 0.000 0.232 225 L C 0.816 177.707 176.870 0.035 0.000 1.150 225 L CA 0.563 55.448 54.840 0.074 0.000 0.917 225 L CB -0.330 41.830 42.059 0.169 0.000 1.104 225 L HN 0.464 nan 8.230 nan 0.000 0.445 226 S N -0.410 115.285 115.700 -0.008 0.000 1.885 226 S HA -0.330 4.136 4.470 -0.007 0.000 0.220 226 S C 0.425 174.980 174.600 -0.075 0.000 0.988 226 S CA 1.987 60.164 58.200 -0.038 0.000 1.627 226 S CB -1.281 61.899 63.200 -0.032 0.000 2.182 226 S HN 0.727 nan 8.310 nan 0.000 0.556 227 K N 0.604 120.966 120.400 -0.063 0.000 2.551 227 K HA 0.700 5.016 4.320 -0.007 0.000 0.269 227 K C -1.116 175.531 176.600 0.078 0.000 0.949 227 K CA -1.037 55.191 56.287 -0.098 0.000 0.849 227 K CB 1.055 33.503 32.500 -0.087 0.000 1.411 227 K HN 0.270 nan 8.250 nan 0.000 0.432 228 F N 1.128 121.085 119.950 0.013 0.000 2.399 228 F HA 0.173 4.697 4.527 -0.006 0.000 0.328 228 F C 0.717 176.511 175.800 -0.011 0.000 1.084 228 F CA -0.923 57.063 58.000 -0.024 0.000 1.053 228 F CB 1.433 40.406 39.000 -0.045 0.000 1.209 228 F HN 0.718 nan 8.300 nan 0.000 0.502 229 D N 0.073 120.564 120.400 0.153 0.000 2.313 229 D HA 0.044 4.681 4.640 -0.007 0.000 0.247 229 D C 0.757 177.114 176.300 0.094 0.000 1.094 229 D CA -0.427 53.617 54.000 0.074 0.000 0.925 229 D CB 0.818 41.616 40.800 -0.004 0.000 1.188 229 D HN 0.614 nan 8.370 nan 0.000 0.430 230 E N -0.051 120.223 120.200 0.124 0.000 2.197 230 E HA -0.373 3.973 4.350 -0.007 0.000 0.205 230 E C 1.524 178.093 176.600 -0.052 0.000 1.029 230 E CA 1.782 58.280 56.400 0.164 0.000 0.828 230 E CB 0.137 29.939 29.700 0.169 0.000 0.737 230 E HN 0.515 nan 8.360 nan 0.000 0.464 231 Q N -0.492 119.241 119.800 -0.111 0.000 2.062 231 Q HA -0.064 4.273 4.340 -0.007 0.000 0.196 231 Q C 2.031 177.887 176.000 -0.239 0.000 0.967 231 Q CA 1.277 56.958 55.803 -0.202 0.000 0.832 231 Q CB -0.199 28.435 28.738 -0.175 0.000 0.899 231 Q HN 0.151 nan 8.270 nan 0.000 0.442 232 R N -0.168 120.173 120.500 -0.264 0.000 2.096 232 R HA -0.128 4.208 4.340 -0.007 0.000 0.235 232 R C 1.732 177.762 176.300 -0.450 0.000 1.127 232 R CA 1.825 57.614 56.100 -0.518 0.000 0.968 232 R CB -0.340 29.594 30.300 -0.610 0.000 0.861 232 R HN 0.198 nan 8.270 nan 0.000 0.440 233 T N 0.675 115.203 114.554 -0.043 0.000 2.595 233 T HA -0.145 4.201 4.350 -0.007 0.000 0.264 233 T C 1.865 176.706 174.700 0.234 0.000 1.058 233 T CA 1.717 63.997 62.100 0.300 0.000 1.166 233 T CB -0.548 68.603 68.868 0.470 0.000 0.863 233 T HN 0.504 nan 8.240 nan 0.000 0.415 234 A N 1.106 123.910 122.820 -0.027 0.000 1.948 234 A HA -0.187 4.129 4.320 -0.007 0.000 0.220 234 A C 2.506 180.052 177.584 -0.063 0.000 1.177 234 A CA 2.366 54.277 52.037 -0.210 0.000 0.636 234 A CB -1.275 17.310 19.000 -0.691 0.000 0.815 234 A HN 0.547 nan 8.150 nan 0.000 0.449 235 T N -1.503 112.989 114.554 -0.103 0.000 2.812 235 T HA -0.078 4.268 4.350 -0.007 0.000 0.264 235 T C 1.756 176.525 174.700 0.115 0.000 1.042 235 T CA 1.360 63.422 62.100 -0.062 0.000 1.140 235 T CB -0.380 68.378 68.868 -0.183 0.000 0.870 235 T HN 0.487 nan 8.240 nan 0.000 0.445 236 Y N 1.385 121.726 120.300 0.067 0.000 2.181 236 Y HA -0.029 4.517 4.550 -0.006 0.000 0.288 236 Y C 2.390 178.423 175.900 0.221 0.000 1.146 236 Y CA -0.362 57.824 58.100 0.143 0.000 1.164 236 Y CB -0.764 37.806 38.460 0.183 0.000 0.982 236 Y HN 0.156 nan 8.280 nan 0.000 0.515 237 I N -0.608 120.214 120.570 0.420 0.000 2.286 237 I HA -0.253 3.913 4.170 -0.007 0.000 0.248 237 I C 2.120 178.357 176.117 0.201 0.000 1.115 237 I CA 1.506 62.981 61.300 0.292 0.000 1.392 237 I CB -1.702 36.465 38.000 0.277 0.000 1.065 237 I HN 0.187 nan 8.210 nan 0.000 0.418 238 T N 1.048 115.704 114.554 0.171 0.000 2.652 238 T HA -0.187 4.159 4.350 -0.007 0.000 0.267 238 T C 1.745 176.529 174.700 0.140 0.000 1.039 238 T CA 1.506 63.683 62.100 0.128 0.000 1.153 238 T CB -0.286 68.633 68.868 0.086 0.000 0.863 238 T HN 0.459 nan 8.240 nan 0.000 0.428 239 E N 1.070 121.368 120.200 0.164 0.000 2.085 239 E HA -0.088 4.258 4.350 -0.007 0.000 0.194 239 E C 2.337 179.024 176.600 0.145 0.000 0.994 239 E CA 0.900 57.403 56.400 0.170 0.000 0.801 239 E CB -0.429 29.384 29.700 0.188 0.000 0.743 239 E HN 0.404 nan 8.360 nan 0.000 0.453 240 L N 0.762 122.069 121.223 0.139 0.000 2.017 240 L HA -0.193 4.143 4.340 -0.007 0.000 0.208 240 L C 2.689 179.607 176.870 0.079 0.000 1.073 240 L CA 1.083 55.978 54.840 0.092 0.000 0.745 240 L CB -0.534 41.583 42.059 0.096 0.000 0.894 240 L HN 0.155 nan 8.230 nan 0.000 0.432 241 A N 0.218 123.100 122.820 0.102 0.000 1.908 241 A HA -0.258 4.058 4.320 -0.007 0.000 0.218 241 A C 1.962 179.601 177.584 0.092 0.000 1.181 241 A CA 2.278 54.373 52.037 0.096 0.000 0.627 241 A CB -0.876 18.187 19.000 0.105 0.000 0.818 241 A HN 0.556 nan 8.150 nan 0.000 0.445 242 N N 0.006 118.769 118.700 0.105 0.000 2.039 242 N HA -0.073 4.663 4.740 -0.007 0.000 0.193 242 N C 2.074 177.597 175.510 0.021 0.000 1.044 242 N CA 1.139 54.265 53.050 0.127 0.000 0.847 242 N CB -0.301 38.315 38.487 0.215 0.000 1.030 242 N HN 0.476 nan 8.380 nan 0.000 0.422 243 A N 1.597 124.314 122.820 -0.172 0.000 1.883 243 A HA -0.132 4.184 4.320 -0.007 0.000 0.217 243 A C 2.173 179.732 177.584 -0.041 0.000 1.186 243 A CA 1.202 52.960 52.037 -0.465 0.000 0.624 243 A CB -0.944 17.879 19.000 -0.295 0.000 0.822 243 A HN 0.205 nan 8.150 nan 0.000 0.444 244 L N -0.782 120.476 121.223 0.058 0.000 2.127 244 L HA -0.177 4.159 4.340 -0.007 0.000 0.211 244 L C 2.864 179.832 176.870 0.163 0.000 1.089 244 L CA 1.388 56.316 54.840 0.146 0.000 0.757 244 L CB -0.417 41.716 42.059 0.124 0.000 0.899 244 L HN 0.422 nan 8.230 nan 0.000 0.434 245 S N -1.032 114.744 115.700 0.127 0.000 2.345 245 S HA -0.217 4.249 4.470 -0.007 0.000 0.219 245 S C 1.939 176.636 174.600 0.161 0.000 1.031 245 S CA 0.918 59.196 58.200 0.130 0.000 0.984 245 S CB -0.326 62.934 63.200 0.100 0.000 0.874 245 S HN 0.498 nan 8.310 nan 0.000 0.451 246 Y N 1.416 121.737 120.300 0.035 0.000 2.228 246 Y HA -0.258 4.288 4.550 -0.007 0.000 0.285 246 Y C 2.202 178.123 175.900 0.036 0.000 1.178 246 Y CA 1.233 59.361 58.100 0.047 0.000 1.202 246 Y CB -0.798 37.683 38.460 0.035 0.000 0.974 246 Y HN 0.359 nan 8.280 nan 0.000 0.527 247 C N -1.152 118.059 119.300 -0.147 0.000 2.507 247 C HA -0.060 4.396 4.460 -0.007 0.000 0.280 247 C C 2.644 177.615 174.990 -0.031 0.000 1.345 247 C CA 0.748 59.644 59.018 -0.205 0.000 1.736 247 C CB -1.312 26.420 27.740 -0.014 0.000 2.060 247 C HN 0.662 nan 8.230 nan 0.000 0.498 248 H N 1.997 121.062 119.070 -0.009 0.000 2.422 248 H HA -0.117 4.436 4.556 -0.006 0.000 0.298 248 H C 2.118 177.439 175.328 -0.011 0.000 1.098 248 H CA 2.053 58.113 56.048 0.021 0.000 1.315 248 H CB -0.106 29.687 29.762 0.051 0.000 1.382 248 H HN 0.552 nan 8.280 nan 0.000 0.523 249 S N -0.579 115.207 115.700 0.144 0.000 2.650 249 S HA 0.096 4.562 4.470 -0.007 0.000 0.219 249 S C 1.081 175.664 174.600 -0.028 0.000 0.960 249 S CA -0.122 58.125 58.200 0.079 0.000 0.925 249 S CB 0.111 63.352 63.200 0.069 0.000 0.775 249 S HN 0.330 nan 8.310 nan 0.000 0.525 250 K N 0.362 120.706 120.400 -0.094 0.000 2.564 250 K HA 0.354 4.671 4.320 -0.007 0.000 0.201 250 K C -0.270 176.281 176.600 -0.083 0.000 1.086 250 K CA -0.444 55.769 56.287 -0.123 0.000 1.062 250 K CB 0.452 32.800 32.500 -0.253 0.000 0.849 250 K HN 0.107 nan 8.250 nan 0.000 0.529 251 R N 0.120 120.581 120.500 -0.064 0.000 3.656 251 R HA -0.127 4.209 4.340 -0.007 0.000 0.297 251 R C -1.201 175.072 176.300 -0.046 0.000 1.166 251 R CA 0.411 56.475 56.100 -0.059 0.000 0.799 251 R CB -1.869 28.410 30.300 -0.035 0.000 1.285 251 R HN -0.026 nan 8.270 nan 0.000 0.477 252 V N 1.347 121.234 119.914 -0.046 0.000 2.540 252 V HA 0.623 4.739 4.120 -0.007 0.000 0.302 252 V C 0.560 176.723 176.094 0.116 0.000 1.035 252 V CA -0.634 61.683 62.300 0.027 0.000 0.873 252 V CB 2.019 33.819 31.823 -0.039 0.000 0.992 252 V HN 0.167 nan 8.190 nan 0.000 0.428 253 I N 2.573 123.257 120.570 0.191 0.000 3.108 253 I HA 0.593 4.759 4.170 -0.007 0.000 0.312 253 I C -0.868 175.442 176.117 0.322 0.000 1.095 253 I CA -0.952 60.478 61.300 0.218 0.000 1.000 253 I CB 2.355 40.407 38.000 0.086 0.000 1.229 253 I HN 0.628 nan 8.210 nan 0.000 0.454 254 H N 1.047 120.171 119.070 0.089 0.000 2.679 254 H HA 0.558 5.110 4.556 -0.006 0.000 0.367 254 H C -0.374 174.896 175.328 -0.097 0.000 1.162 254 H CA -0.520 55.460 56.048 -0.114 0.000 1.181 254 H CB 1.725 31.352 29.762 -0.226 0.000 1.693 254 H HN 0.411 nan 8.280 nan 0.000 0.538 255 R N 0.665 120.864 120.500 -0.502 0.000 2.615 255 R HA 0.110 4.446 4.340 -0.007 0.000 0.178 255 R C -0.068 176.177 176.300 -0.092 0.000 0.958 255 R CA -0.304 55.642 56.100 -0.255 0.000 1.275 255 R CB -0.161 29.958 30.300 -0.302 0.000 1.207 255 R HN 0.773 nan 8.270 nan 0.000 0.535 256 D N 0.463 120.825 120.400 -0.064 0.000 2.371 256 D HA 0.167 4.803 4.640 -0.007 0.000 0.242 256 D C -0.052 176.272 176.300 0.040 0.000 1.218 256 D CA 0.069 54.096 54.000 0.045 0.000 0.945 256 D CB 0.616 41.456 40.800 0.067 0.000 1.137 256 D HN 0.253 nan 8.370 nan 0.000 0.464 257 I N -0.817 119.781 120.570 0.047 0.000 2.534 257 I HA 0.266 4.432 4.170 -0.007 0.000 0.288 257 I C -0.075 175.904 176.117 -0.228 0.000 1.077 257 I CA -0.896 60.389 61.300 -0.026 0.000 1.051 257 I CB 1.902 39.891 38.000 -0.018 0.000 1.234 257 I HN 0.103 nan 8.210 nan 0.000 0.425 258 K N 5.816 126.009 120.400 -0.345 0.000 2.221 258 K HA 0.475 4.791 4.320 -0.007 0.000 0.243 258 K C -2.107 174.248 176.600 -0.409 0.000 0.968 258 K CA -1.617 54.250 56.287 -0.699 0.000 0.846 258 K CB 1.706 33.812 32.500 -0.656 0.000 1.141 258 K HN 0.128 nan 8.250 nan 0.000 0.434 259 P HA -0.127 nan 4.420 nan 0.000 0.217 259 P C 0.160 177.445 177.300 -0.024 0.000 1.150 259 P CA 1.153 64.230 63.100 -0.039 0.000 0.832 259 P CB 0.261 32.043 31.700 0.137 0.000 0.787 260 E N -0.782 119.321 120.200 -0.163 0.000 2.396 260 E HA -0.128 4.218 4.350 -0.007 0.000 0.200 260 E C 0.863 177.407 176.600 -0.094 0.000 1.023 260 E CA 0.780 57.113 56.400 -0.113 0.000 0.857 260 E CB -0.652 28.890 29.700 -0.263 0.000 0.775 260 E HN 0.292 nan 8.360 nan 0.000 0.525 261 N N 0.009 118.633 118.700 -0.127 0.000 2.238 261 N HA 0.142 4.878 4.740 -0.007 0.000 0.222 261 N C -0.724 174.736 175.510 -0.084 0.000 1.133 261 N CA 0.126 53.101 53.050 -0.126 0.000 0.854 261 N CB 0.791 39.184 38.487 -0.156 0.000 1.041 261 N HN 0.104 nan 8.380 nan 0.000 0.510 262 L N 1.283 122.475 121.223 -0.052 0.000 2.325 262 L HA 0.499 4.835 4.340 -0.007 0.000 0.281 262 L C -0.236 176.608 176.870 -0.043 0.000 1.004 262 L CA -0.479 54.336 54.840 -0.042 0.000 0.823 262 L CB 1.918 43.957 42.059 -0.033 0.000 1.236 262 L HN -0.229 nan 8.230 nan 0.000 0.415 263 L N 3.668 124.864 121.223 -0.045 0.000 2.365 263 L HA 0.605 4.941 4.340 -0.007 0.000 0.267 263 L C -0.616 176.213 176.870 -0.069 0.000 1.033 263 L CA -0.746 54.061 54.840 -0.055 0.000 0.802 263 L CB 1.776 43.804 42.059 -0.052 0.000 1.267 263 L HN 0.425 nan 8.230 nan 0.000 0.457 264 L N 0.294 121.470 121.223 -0.079 0.000 2.362 264 L HA 0.565 4.901 4.340 -0.007 0.000 0.275 264 L C 0.527 177.354 176.870 -0.071 0.000 0.998 264 L CA -0.387 54.415 54.840 -0.064 0.000 0.820 264 L CB 1.770 43.795 42.059 -0.056 0.000 1.270 264 L HN 0.655 nan 8.230 nan 0.000 0.415 265 G N 0.223 109.002 108.800 -0.036 0.000 2.516 265 G HA2 0.202 4.158 3.960 -0.007 0.000 0.276 265 G HA3 0.202 4.158 3.960 -0.007 0.000 0.276 265 G C 1.033 175.918 174.900 -0.024 0.000 1.390 265 G CA 0.300 45.381 45.100 -0.031 0.000 1.050 265 G HN 0.699 nan 8.290 nan 0.000 0.519 266 S N -0.945 114.755 115.700 0.000 0.000 2.368 266 S HA 0.001 4.467 4.470 -0.007 0.000 0.224 266 S C 2.168 176.772 174.600 0.007 0.000 1.029 266 S CA 1.502 59.710 58.200 0.012 0.000 0.988 266 S CB -0.417 62.806 63.200 0.037 0.000 0.838 266 S HN 1.071 nan 8.310 nan 0.000 0.462 267 A N 0.631 123.457 122.820 0.010 0.000 2.291 267 A HA 0.562 4.878 4.320 -0.007 0.000 0.220 267 A C 1.623 179.207 177.584 -0.001 0.000 1.262 267 A CA 0.443 52.483 52.037 0.004 0.000 0.867 267 A CB -1.456 17.549 19.000 0.008 0.000 0.888 267 A HN 1.605 nan 8.150 nan 0.000 0.487 268 G N 0.179 108.979 108.800 0.000 0.000 2.143 268 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.248 268 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.248 268 G C -0.057 174.880 174.900 0.061 0.000 0.991 268 G CA 0.255 45.360 45.100 0.009 0.000 0.689 268 G HN 0.940 nan 8.290 nan 0.000 0.522 269 E N 0.790 121.019 120.200 0.049 0.000 2.313 269 E HA 0.464 4.810 4.350 -0.007 0.000 0.276 269 E C 0.529 177.160 176.600 0.052 0.000 1.031 269 E CA -0.850 55.595 56.400 0.074 0.000 0.857 269 E CB 1.883 31.615 29.700 0.054 0.000 1.040 269 E HN 0.547 nan 8.360 nan 0.000 0.408 270 L N 2.210 123.468 121.223 0.059 0.000 2.452 270 L HA 0.251 4.587 4.340 -0.007 0.000 0.267 270 L C -0.570 176.311 176.870 0.018 0.000 1.188 270 L CA -0.171 54.646 54.840 -0.039 0.000 0.821 270 L CB 0.477 42.467 42.059 -0.114 0.000 1.102 270 L HN 0.481 nan 8.230 nan 0.000 0.470 271 K N 4.687 125.089 120.400 0.004 0.000 2.565 271 K HA 0.453 4.769 4.320 -0.007 0.000 0.249 271 K C -1.081 175.550 176.600 0.051 0.000 0.958 271 K CA -0.217 56.099 56.287 0.050 0.000 0.806 271 K CB 1.806 34.331 32.500 0.042 0.000 1.194 271 K HN 0.462 nan 8.250 nan 0.000 0.434 272 I N 2.998 123.625 120.570 0.096 0.000 2.494 272 I HA 0.056 4.222 4.170 -0.007 0.000 0.289 272 I C 0.746 176.961 176.117 0.162 0.000 1.106 272 I CA 0.231 61.580 61.300 0.081 0.000 1.369 272 I CB 1.066 39.130 38.000 0.107 0.000 1.410 272 I HN 0.822 nan 8.210 nan 0.000 0.523 273 A N 4.794 127.659 122.820 0.075 0.000 2.324 273 A HA 0.096 4.412 4.320 -0.007 0.000 0.220 273 A C 0.539 178.076 177.584 -0.079 0.000 1.209 273 A CA -0.275 51.818 52.037 0.094 0.000 0.918 273 A CB -0.212 18.806 19.000 0.030 0.000 0.959 273 A HN 0.765 nan 8.150 nan 0.000 0.507 274 D N -1.123 119.184 120.400 -0.155 0.000 2.352 274 D HA 0.148 4.784 4.640 -0.007 0.000 0.238 274 D C -0.067 176.119 176.300 -0.189 0.000 1.286 274 D CA 0.041 53.816 54.000 -0.376 0.000 0.923 274 D CB -0.032 40.617 40.800 -0.253 0.000 1.146 274 D HN 0.257 nan 8.370 nan 0.000 0.471 275 F N -1.578 118.337 119.950 -0.058 0.000 2.850 275 F HA 0.358 4.881 4.527 -0.007 0.000 0.306 275 F C 1.374 177.078 175.800 -0.160 0.000 1.162 275 F CA -1.007 56.989 58.000 -0.007 0.000 1.327 275 F CB 0.866 39.890 39.000 0.040 0.000 0.953 275 F HN 0.463 nan 8.300 nan 0.000 0.507 276 G N 0.508 109.117 108.800 -0.318 0.000 3.343 276 G HA2 0.187 4.143 3.960 -0.007 0.000 0.264 276 G HA3 0.187 4.143 3.960 -0.007 0.000 0.264 276 G C -0.922 173.588 174.900 -0.650 0.000 0.884 276 G CA -0.184 44.633 45.100 -0.472 0.000 1.916 276 G HN 0.295 nan 8.290 nan 0.000 0.618 277 W N 0.127 121.417 121.300 -0.017 0.000 2.578 277 W HA 0.680 5.337 4.660 -0.006 0.000 0.346 277 W C 0.418 176.923 176.519 -0.023 0.000 1.075 277 W CA -0.826 56.532 57.345 0.021 0.000 1.233 277 W CB 2.274 31.776 29.460 0.070 0.000 1.358 277 W HN 0.240 nan 8.180 nan 0.000 0.574 278 S N 0.720 116.581 115.700 0.269 0.000 2.543 278 S HA 0.718 5.184 4.470 -0.007 0.000 0.273 278 S C -0.917 173.739 174.600 0.094 0.000 1.152 278 S CA -0.537 57.735 58.200 0.120 0.000 0.910 278 S CB 0.215 63.439 63.200 0.040 0.000 1.105 278 S HN 0.670 nan 8.310 nan 0.000 0.465 289 L N -0.149 121.075 121.223 0.001 0.000 1.216 289 L HA -0.134 4.202 4.340 -0.007 0.000 0.393 289 L C -0.287 176.594 176.870 0.018 0.000 1.003 289 L CA -0.387 54.456 54.840 0.005 0.000 1.226 289 L CB -0.802 41.266 42.059 0.014 0.000 0.676 289 L HN 1.182 nan 8.230 nan 0.000 0.362 290 C N 3.204 122.507 119.300 0.004 0.000 2.303 290 C HA 0.637 5.093 4.460 -0.007 0.000 0.326 290 C C 1.370 176.373 174.990 0.022 0.000 1.285 290 C CA 0.453 59.479 59.018 0.015 0.000 1.675 290 C CB 0.480 28.217 27.740 -0.005 0.000 2.289 290 C HN 1.276 nan 8.230 nan 0.000 0.512 291 G N 3.757 112.587 108.800 0.049 0.000 2.176 291 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.252 291 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.252 291 G C 0.429 175.393 174.900 0.106 0.000 1.024 291 G CA 0.732 45.868 45.100 0.060 0.000 0.755 291 G HN 0.751 nan 8.290 nan 0.000 0.507 292 T N -0.331 114.282 114.554 0.099 0.000 3.034 292 T HA 0.135 4.481 4.350 -0.007 0.000 0.248 292 T C 2.303 177.073 174.700 0.115 0.000 1.040 292 T CA 0.913 63.087 62.100 0.124 0.000 1.107 292 T CB 0.003 68.913 68.868 0.070 0.000 0.932 292 T HN 0.360 nan 8.240 nan 0.000 0.474 293 L N 2.441 123.708 121.223 0.072 0.000 2.043 293 L HA -0.145 4.191 4.340 -0.007 0.000 0.212 293 L C 1.740 178.586 176.870 -0.040 0.000 1.075 293 L CA 1.884 56.732 54.840 0.013 0.000 0.752 293 L CB -0.728 41.319 42.059 -0.021 0.000 0.891 293 L HN 0.158 nan 8.230 nan 0.000 0.432 294 D N -1.546 118.790 120.400 -0.107 0.000 2.311 294 D HA -0.209 4.427 4.640 -0.007 0.000 0.212 294 D C 1.106 177.144 176.300 -0.436 0.000 0.972 294 D CA 1.406 55.237 54.000 -0.281 0.000 0.887 294 D CB 0.038 40.566 40.800 -0.454 0.000 0.915 294 D HN 0.540 nan 8.370 nan 0.000 0.497 295 Y N -0.246 120.099 120.300 0.075 0.000 2.531 295 Y HA 0.268 4.814 4.550 -0.007 0.000 0.249 295 Y C 0.824 176.816 175.900 0.153 0.000 1.168 295 Y CA -0.364 57.794 58.100 0.096 0.000 1.226 295 Y CB 0.682 39.154 38.460 0.021 0.000 1.177 295 Y HN -0.230 nan 8.280 nan 0.000 0.527 296 L N 3.580 124.910 121.223 0.178 0.000 2.357 296 L HA 0.365 4.701 4.340 -0.007 0.000 0.273 296 L C -2.214 174.609 176.870 -0.079 0.000 1.080 296 L CA -1.918 52.952 54.840 0.050 0.000 0.803 296 L CB 1.337 43.374 42.059 -0.037 0.000 1.174 296 L HN -0.140 nan 8.230 nan 0.000 0.443 297 P HA 0.321 nan 4.420 nan 0.000 0.283 297 P C -2.515 174.180 177.300 -1.009 0.000 1.278 297 P CA -1.878 60.374 63.100 -1.413 0.000 0.834 297 P CB 1.047 32.009 31.700 -1.230 0.000 1.150 298 P HA -0.255 nan 4.420 nan 0.000 0.212 298 P C 1.708 178.658 177.300 -0.584 0.000 1.174 298 P CA 2.005 64.539 63.100 -0.943 0.000 0.934 298 P CB -0.342 30.553 31.700 -1.342 0.000 0.791 299 E N -0.069 119.838 120.200 -0.489 0.000 2.169 299 E HA -0.231 4.115 4.350 -0.007 0.000 0.202 299 E C 1.671 178.144 176.600 -0.211 0.000 1.016 299 E CA 1.626 57.864 56.400 -0.271 0.000 0.817 299 E CB -1.469 28.108 29.700 -0.204 0.000 0.736 299 E HN 0.340 nan 8.360 nan 0.000 0.462 300 M N 0.690 120.141 119.600 -0.249 0.000 2.682 300 M HA 0.134 4.610 4.480 -0.007 0.000 0.235 300 M C 1.829 178.059 176.300 -0.117 0.000 1.114 300 M CA 0.738 55.941 55.300 -0.162 0.000 1.053 300 M CB -0.174 32.332 32.600 -0.157 0.000 1.599 300 M HN 0.304 nan 8.290 nan 0.000 0.520 301 I N -4.698 115.790 120.570 -0.136 0.000 4.983 301 I HA 0.296 4.462 4.170 -0.007 0.000 0.346 301 I C 0.119 176.280 176.117 0.073 0.000 1.261 301 I CA -0.395 60.899 61.300 -0.010 0.000 1.406 301 I CB 0.390 38.358 38.000 -0.052 0.000 1.529 301 I HN -0.071 nan 8.210 nan 0.000 0.524 308 E N 0.139 120.349 120.200 0.016 0.000 2.442 308 E HA -0.211 4.135 4.350 -0.007 0.000 0.210 308 E C 0.048 176.715 176.600 0.112 0.000 1.239 308 E CA 0.740 57.177 56.400 0.061 0.000 0.976 308 E CB -0.297 29.409 29.700 0.010 0.000 0.947 308 E HN 0.369 nan 8.360 nan 0.000 0.590 309 K N -0.153 120.298 120.400 0.084 0.000 2.380 309 K HA 0.158 4.474 4.320 -0.007 0.000 0.198 309 K C 1.879 178.543 176.600 0.106 0.000 1.070 309 K CA 0.340 56.686 56.287 0.098 0.000 1.040 309 K CB 0.323 32.866 32.500 0.072 0.000 0.903 309 K HN 0.069 nan 8.250 nan 0.000 0.549 310 V N 1.946 121.907 119.914 0.078 0.000 2.295 310 V HA -0.258 3.858 4.120 -0.007 0.000 0.246 310 V C 1.327 177.520 176.094 0.165 0.000 1.049 310 V CA 2.122 64.473 62.300 0.085 0.000 1.024 310 V CB -0.555 31.287 31.823 0.030 0.000 0.648 310 V HN 0.245 nan 8.190 nan 0.000 0.447 311 D N 0.581 121.069 120.400 0.147 0.000 2.133 311 D HA -0.238 4.398 4.640 -0.007 0.000 0.192 311 D C 2.008 178.397 176.300 0.148 0.000 1.001 311 D CA 1.573 55.663 54.000 0.150 0.000 0.844 311 D CB -0.421 40.468 40.800 0.147 0.000 0.944 311 D HN 0.344 nan 8.370 nan 0.000 0.447 312 L N -0.242 121.077 121.223 0.160 0.000 2.131 312 L HA -0.138 4.198 4.340 -0.007 0.000 0.210 312 L C 2.269 179.248 176.870 0.181 0.000 1.092 312 L CA 0.805 55.735 54.840 0.151 0.000 0.759 312 L CB -0.338 41.812 42.059 0.152 0.000 0.903 312 L HN 0.366 nan 8.230 nan 0.000 0.435 313 W N 0.323 121.637 121.300 0.022 0.000 2.418 313 W HA -0.153 4.503 4.660 -0.006 0.000 0.292 313 W C 2.351 178.876 176.519 0.011 0.000 1.213 313 W CA 1.398 58.749 57.345 0.010 0.000 1.283 313 W CB -0.076 29.375 29.460 -0.015 0.000 1.119 313 W HN 0.106 nan 8.180 nan 0.000 0.542 314 S N 1.634 117.455 115.700 0.202 0.000 2.359 314 S HA -0.238 4.228 4.470 -0.007 0.000 0.224 314 S C 1.759 176.323 174.600 -0.060 0.000 1.035 314 S CA 1.816 60.067 58.200 0.086 0.000 1.018 314 S CB -0.743 62.523 63.200 0.110 0.000 0.876 314 S HN 0.112 nan 8.310 nan 0.000 0.448 315 L N 1.486 122.686 121.223 -0.038 0.000 2.012 315 L HA -0.071 4.265 4.340 -0.007 0.000 0.210 315 L C 2.631 179.413 176.870 -0.147 0.000 1.073 315 L CA 1.920 56.717 54.840 -0.071 0.000 0.748 315 L CB -1.510 40.551 42.059 0.005 0.000 0.891 315 L HN 0.408 nan 8.230 nan 0.000 0.431 316 G N -1.464 107.221 108.800 -0.191 0.000 2.442 316 G HA2 -0.184 3.772 3.960 -0.007 0.000 0.219 316 G HA3 -0.184 3.772 3.960 -0.007 0.000 0.219 316 G C 1.618 176.273 174.900 -0.408 0.000 1.141 316 G CA 1.068 45.987 45.100 -0.301 0.000 0.763 316 G HN 0.287 nan 8.290 nan 0.000 0.554 317 V N 0.658 120.301 119.914 -0.452 0.000 2.407 317 V HA -0.000 4.116 4.120 -0.007 0.000 0.245 317 V C 2.863 178.806 176.094 -0.251 0.000 1.041 317 V CA 1.057 63.119 62.300 -0.396 0.000 1.040 317 V CB -0.286 31.369 31.823 -0.280 0.000 0.671 317 V HN 0.320 nan 8.190 nan 0.000 0.455 318 L N -0.675 120.372 121.223 -0.293 0.000 2.083 318 L HA -0.232 4.104 4.340 -0.007 0.000 0.209 318 L C 2.671 179.057 176.870 -0.806 0.000 1.083 318 L CA 1.626 56.101 54.840 -0.609 0.000 0.752 318 L CB -0.662 40.990 42.059 -0.678 0.000 0.899 318 L HN 0.482 nan 8.230 nan 0.000 0.433 319 C N -0.781 118.288 119.300 -0.386 0.000 2.446 319 C HA -0.244 4.212 4.460 -0.007 0.000 0.277 319 C C 2.833 177.806 174.990 -0.027 0.000 1.275 319 C CA 0.654 59.600 59.018 -0.120 0.000 1.727 319 C CB -0.625 27.097 27.740 -0.030 0.000 2.010 319 C HN 0.587 nan 8.230 nan 0.000 0.486 320 Y N 1.508 121.670 120.300 -0.231 0.000 2.114 320 Y HA -0.170 4.376 4.550 -0.006 0.000 0.284 320 Y C 2.470 178.298 175.900 -0.120 0.000 1.143 320 Y CA 2.519 60.492 58.100 -0.211 0.000 1.135 320 Y CB -0.586 37.617 38.460 -0.428 0.000 0.980 320 Y HN 0.507 nan 8.280 nan 0.000 0.499 321 E N -0.123 120.123 120.200 0.078 0.000 2.031 321 E HA -0.250 4.096 4.350 -0.007 0.000 0.193 321 E C 2.213 178.870 176.600 0.094 0.000 0.994 321 E CA 1.786 58.232 56.400 0.076 0.000 0.800 321 E CB -0.713 29.049 29.700 0.104 0.000 0.752 321 E HN 0.612 nan 8.360 nan 0.000 0.447 322 F N 0.394 120.312 119.950 -0.054 0.000 2.141 322 F HA -0.288 4.235 4.527 -0.007 0.000 0.300 322 F C 2.239 177.993 175.800 -0.077 0.000 1.079 322 F CA 0.590 58.524 58.000 -0.110 0.000 1.264 322 F CB -0.071 39.035 39.000 0.176 0.000 1.011 322 F HN 0.165 nan 8.300 nan 0.000 0.487 323 L N -1.180 120.154 121.223 0.184 0.000 2.168 323 L HA -0.110 4.226 4.340 -0.007 0.000 0.203 323 L C 2.113 179.060 176.870 0.127 0.000 1.078 323 L CA 0.334 55.265 54.840 0.151 0.000 0.780 323 L CB -0.371 41.761 42.059 0.123 0.000 0.939 323 L HN -0.071 nan 8.230 nan 0.000 0.451 324 V N -0.915 118.969 119.914 -0.050 0.000 2.341 324 V HA 0.179 4.295 4.120 -0.007 0.000 0.240 324 V C 1.674 177.789 176.094 0.034 0.000 1.035 324 V CA 1.560 63.872 62.300 0.021 0.000 1.033 324 V CB -0.091 31.505 31.823 -0.379 0.000 0.678 324 V HN 0.619 nan 8.190 nan 0.000 0.464 325 G N 0.374 109.163 108.800 -0.017 0.000 2.551 325 G HA2 -0.096 3.860 3.960 -0.007 0.000 0.186 325 G HA3 -0.096 3.860 3.960 -0.007 0.000 0.186 325 G C 0.148 175.072 174.900 0.041 0.000 1.002 325 G CA 0.063 45.161 45.100 -0.004 0.000 0.723 325 G HN 0.647 nan 8.290 nan 0.000 0.481 326 K N -0.057 120.379 120.400 0.061 0.000 2.482 326 K HA 0.735 5.051 4.320 -0.007 0.000 0.257 326 K C -3.452 173.212 176.600 0.106 0.000 0.969 326 K CA -2.246 54.088 56.287 0.078 0.000 0.842 326 K CB 2.839 35.376 32.500 0.061 0.000 1.359 326 K HN -0.033 nan 8.250 nan 0.000 0.441 327 P HA 0.072 nan 4.420 nan 0.000 0.272 327 P C -1.970 175.100 177.300 -0.383 0.000 1.240 327 P CA -1.247 61.747 63.100 -0.177 0.000 0.791 327 P CB 0.177 31.652 31.700 -0.375 0.000 0.978 328 P HA -0.070 nan 4.420 nan 0.000 0.221 328 P C 0.192 176.686 177.300 -1.343 0.000 1.150 328 P CA 1.689 63.728 63.100 -1.769 0.000 0.800 328 P CB -0.049 30.102 31.700 -2.582 0.000 0.787 329 F N -0.229 119.519 119.950 -0.338 0.000 2.735 329 F HA 0.290 4.813 4.527 -0.007 0.000 0.304 329 F C 0.951 176.654 175.800 -0.161 0.000 1.119 329 F CA -0.898 56.983 58.000 -0.199 0.000 1.280 329 F CB -0.160 38.750 39.000 -0.149 0.000 0.994 329 F HN -0.143 nan 8.300 nan 0.000 0.520 330 E N 2.169 122.306 120.200 -0.105 0.000 2.344 330 E HA 0.517 4.863 4.350 -0.007 0.000 0.270 330 E C -0.313 176.272 176.600 -0.027 0.000 1.021 330 E CA -0.087 56.274 56.400 -0.065 0.000 0.887 330 E CB 0.990 30.643 29.700 -0.078 0.000 0.997 330 E HN 0.324 nan 8.360 nan 0.000 0.429 331 A N 4.284 127.101 122.820 -0.006 0.000 2.726 331 A HA 0.331 4.647 4.320 -0.007 0.000 0.248 331 A C 0.421 178.014 177.584 0.016 0.000 1.249 331 A CA -0.590 51.452 52.037 0.007 0.000 0.846 331 A CB 0.910 19.918 19.000 0.014 0.000 1.391 331 A HN 0.833 nan 8.150 nan 0.000 0.497 332 N N -0.417 118.297 118.700 0.023 0.000 2.409 332 N HA 0.046 4.782 4.740 -0.007 0.000 0.174 332 N C -0.009 175.526 175.510 0.042 0.000 1.037 332 N CA 1.459 54.526 53.050 0.029 0.000 0.898 332 N CB 0.352 38.854 38.487 0.025 0.000 1.010 332 N HN 0.798 nan 8.380 nan 0.000 0.445 333 T N -3.518 111.067 114.554 0.051 0.000 2.896 333 T HA 0.219 4.565 4.350 -0.007 0.000 0.297 333 T C 0.593 175.360 174.700 0.112 0.000 1.108 333 T CA -0.823 61.326 62.100 0.082 0.000 1.004 333 T CB 1.822 70.734 68.868 0.074 0.000 1.159 333 T HN 0.010 nan 8.240 nan 0.000 0.499 334 Y N 1.800 122.110 120.300 0.018 0.000 2.081 334 Y HA -0.248 4.299 4.550 -0.005 0.000 0.280 334 Y C 2.573 178.503 175.900 0.050 0.000 1.163 334 Y CA 2.251 60.367 58.100 0.027 0.000 1.135 334 Y CB -0.421 38.044 38.460 0.007 0.000 0.970 334 Y HN 0.716 nan 8.280 nan 0.000 0.498 335 Q N 0.231 120.144 119.800 0.189 0.000 2.045 335 Q HA -0.234 4.102 4.340 -0.007 0.000 0.206 335 Q C 2.186 178.218 176.000 0.054 0.000 0.991 335 Q CA 2.018 57.879 55.803 0.096 0.000 0.851 335 Q CB -0.552 28.243 28.738 0.095 0.000 0.911 335 Q HN 0.528 nan 8.270 nan 0.000 0.418 336 E N 0.004 120.232 120.200 0.047 0.000 2.033 336 E HA -0.184 4.162 4.350 -0.007 0.000 0.199 336 E C 1.862 178.472 176.600 0.015 0.000 1.011 336 E CA 2.149 58.569 56.400 0.034 0.000 0.815 336 E CB -0.606 29.113 29.700 0.031 0.000 0.755 336 E HN 0.383 nan 8.360 nan 0.000 0.451 337 T N 0.028 114.573 114.554 -0.016 0.000 2.592 337 T HA -0.292 4.054 4.350 -0.007 0.000 0.267 337 T C 1.577 176.230 174.700 -0.078 0.000 1.060 337 T CA 1.920 63.993 62.100 -0.045 0.000 1.167 337 T CB -1.032 67.774 68.868 -0.103 0.000 0.863 337 T HN 0.362 nan 8.240 nan 0.000 0.431 338 Y N 1.907 122.046 120.300 -0.269 0.000 2.096 338 Y HA -0.272 4.275 4.550 -0.005 0.000 0.278 338 Y C 2.502 178.300 175.900 -0.169 0.000 1.192 338 Y CA 1.844 59.785 58.100 -0.265 0.000 1.143 338 Y CB -0.207 38.076 38.460 -0.295 0.000 0.963 338 Y HN 0.085 nan 8.280 nan 0.000 0.505 339 K N -0.364 120.063 120.400 0.046 0.000 2.147 339 K HA -0.174 4.142 4.320 -0.007 0.000 0.205 339 K C 2.192 178.744 176.600 -0.080 0.000 1.049 339 K CA 1.382 57.669 56.287 0.000 0.000 0.936 339 K CB -0.074 32.459 32.500 0.055 0.000 0.722 339 K HN 0.386 nan 8.250 nan 0.000 0.446 340 R N 0.161 120.625 120.500 -0.061 0.000 2.075 340 R HA 0.010 4.346 4.340 -0.007 0.000 0.226 340 R C 2.274 178.474 176.300 -0.166 0.000 1.114 340 R CA 1.019 57.120 56.100 0.002 0.000 0.972 340 R CB -0.183 30.200 30.300 0.139 0.000 0.869 340 R HN 0.161 nan 8.270 nan 0.000 0.437 341 I N -0.026 120.308 120.570 -0.394 0.000 2.252 341 I HA -0.255 3.911 4.170 -0.007 0.000 0.245 341 I C 2.543 178.284 176.117 -0.628 0.000 1.102 341 I CA 1.053 61.855 61.300 -0.829 0.000 1.385 341 I CB -0.368 37.246 38.000 -0.643 0.000 1.064 341 I HN 0.121 nan 8.210 nan 0.000 0.414 342 S N 0.761 116.139 115.700 -0.535 0.000 2.356 342 S HA -0.116 4.350 4.470 -0.007 0.000 0.223 342 S C 2.025 176.543 174.600 -0.137 0.000 1.032 342 S CA 1.393 59.348 58.200 -0.407 0.000 1.005 342 S CB -0.123 62.823 63.200 -0.423 0.000 0.867 342 S HN 0.334 nan 8.310 nan 0.000 0.449 343 R N 0.310 120.748 120.500 -0.102 0.000 2.320 343 R HA 0.206 4.542 4.340 -0.007 0.000 0.211 343 R C -0.005 176.299 176.300 0.007 0.000 0.931 343 R CA 0.222 56.310 56.100 -0.020 0.000 1.071 343 R CB 0.184 30.468 30.300 -0.026 0.000 1.025 343 R HN 0.239 nan 8.270 nan 0.000 0.495 344 V N 2.356 122.260 119.914 -0.016 0.000 6.016 344 V HA -0.252 3.864 4.120 -0.007 0.000 0.265 344 V C -0.600 175.564 176.094 0.115 0.000 0.621 344 V CA 1.285 63.655 62.300 0.117 0.000 0.592 344 V CB -1.634 30.317 31.823 0.214 0.000 0.298 344 V HN 0.436 nan 8.190 nan 0.000 0.615 345 E N 2.539 122.834 120.200 0.159 0.000 2.101 345 E HA 0.664 5.010 4.350 -0.007 0.000 0.260 345 E C -0.356 176.327 176.600 0.138 0.000 0.897 345 E CA -0.478 55.945 56.400 0.038 0.000 0.744 345 E CB 1.327 31.035 29.700 0.015 0.000 1.140 345 E HN 0.631 nan 8.360 nan 0.000 0.419 346 F N -0.631 119.262 119.950 -0.095 0.000 2.645 346 F HA 0.727 5.250 4.527 -0.007 0.000 0.310 346 F C -0.821 174.754 175.800 -0.375 0.000 1.102 346 F CA -1.022 56.773 58.000 -0.341 0.000 0.952 346 F CB 1.428 40.011 39.000 -0.694 0.000 1.326 346 F HN 0.090 nan 8.300 nan 0.000 0.456 347 T N -0.865 113.642 114.554 -0.079 0.000 2.909 347 T HA 0.667 5.013 4.350 -0.007 0.000 0.299 347 T C -1.257 173.395 174.700 -0.080 0.000 1.073 347 T CA -0.642 61.377 62.100 -0.134 0.000 0.999 347 T CB 1.523 70.349 68.868 -0.071 0.000 1.098 347 T HN 0.524 nan 8.240 nan 0.000 0.477 348 F N 1.894 121.922 119.950 0.129 0.000 2.411 348 F HA 0.482 5.005 4.527 -0.006 0.000 0.350 348 F C -1.977 173.716 175.800 -0.177 0.000 1.114 348 F CA -1.992 56.008 58.000 0.000 0.000 1.135 348 F CB 0.582 39.558 39.000 -0.040 0.000 1.120 348 F HN 0.331 nan 8.300 nan 0.000 0.495 349 P HA 0.062 nan 4.420 nan 0.000 0.271 349 P C 0.323 177.343 177.300 -0.467 0.000 1.218 349 P CA -0.133 62.735 63.100 -0.387 0.000 0.780 349 P CB 0.712 31.999 31.700 -0.689 0.000 0.901 350 D N 1.422 121.685 120.400 -0.227 0.000 2.370 350 D HA -0.254 4.382 4.640 -0.007 0.000 0.190 350 D C 1.478 177.718 176.300 -0.100 0.000 1.019 350 D CA 1.857 55.798 54.000 -0.097 0.000 0.869 350 D CB -0.754 40.062 40.800 0.027 0.000 0.944 350 D HN 0.576 nan 8.370 nan 0.000 0.456 351 F N 0.463 120.420 119.950 0.011 0.000 2.641 351 F HA 0.073 4.596 4.527 -0.007 0.000 0.298 351 F C 0.820 176.613 175.800 -0.012 0.000 1.146 351 F CA -0.196 57.805 58.000 0.001 0.000 1.464 351 F CB -0.909 38.092 39.000 0.002 0.000 1.101 351 F HN -0.293 nan 8.300 nan 0.000 0.585 352 V N 3.117 122.836 119.914 -0.324 0.000 2.409 352 V HA -0.010 4.106 4.120 -0.007 0.000 0.270 352 V C 1.191 177.194 176.094 -0.153 0.000 1.019 352 V CA 0.165 62.353 62.300 -0.187 0.000 1.066 352 V CB -0.790 30.851 31.823 -0.303 0.000 1.021 352 V HN 0.532 nan 8.190 nan 0.000 0.476 353 T N 2.878 117.411 114.554 -0.035 0.000 2.898 353 T HA -0.113 4.233 4.350 -0.007 0.000 0.331 353 T C 1.244 175.818 174.700 -0.211 0.000 1.085 353 T CA 0.586 62.661 62.100 -0.041 0.000 1.129 353 T CB 0.559 69.493 68.868 0.110 0.000 1.054 353 T HN 0.847 nan 8.240 nan 0.000 0.540 354 E N 2.198 122.308 120.200 -0.150 0.000 2.152 354 E HA -0.052 4.294 4.350 -0.007 0.000 0.192 354 E C 2.163 178.631 176.600 -0.220 0.000 0.983 354 E CA 1.287 57.566 56.400 -0.202 0.000 0.818 354 E CB -0.826 28.813 29.700 -0.101 0.000 0.758 354 E HN 0.942 nan 8.360 nan 0.000 0.467 355 G N 0.886 109.609 108.800 -0.129 0.000 2.422 355 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.218 355 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.218 355 G C 1.687 176.242 174.900 -0.574 0.000 1.146 355 G CA 1.032 46.092 45.100 -0.066 0.000 0.769 355 G HN 0.384 nan 8.290 nan 0.000 0.547 356 A N 0.860 122.990 122.820 -1.150 0.000 1.969 356 A HA 0.020 4.336 4.320 -0.007 0.000 0.218 356 A C 2.419 179.469 177.584 -0.891 0.000 1.169 356 A CA 1.339 52.381 52.037 -1.659 0.000 0.635 356 A CB -0.296 17.975 19.000 -1.215 0.000 0.810 356 A HN 0.368 nan 8.150 nan 0.000 0.445 357 R N -0.465 119.594 120.500 -0.735 0.000 2.189 357 R HA -0.074 4.262 4.340 -0.007 0.000 0.218 357 R C 1.671 177.767 176.300 -0.339 0.000 1.074 357 R CA 1.101 56.706 56.100 -0.825 0.000 0.991 357 R CB -0.292 29.386 30.300 -1.037 0.000 0.883 357 R HN 0.641 nan 8.270 nan 0.000 0.457 358 D N 0.915 121.186 120.400 -0.215 0.000 2.149 358 D HA -0.124 4.512 4.640 -0.007 0.000 0.201 358 D C 1.836 178.182 176.300 0.077 0.000 0.972 358 D CA 0.743 54.750 54.000 0.012 0.000 0.835 358 D CB 0.307 41.188 40.800 0.135 0.000 0.966 358 D HN 0.088 nan 8.370 nan 0.000 0.476 359 L N 0.896 122.059 121.223 -0.101 0.000 2.072 359 L HA 0.009 4.345 4.340 -0.007 0.000 0.205 359 L C 2.322 179.143 176.870 -0.080 0.000 1.079 359 L CA 1.096 55.841 54.840 -0.159 0.000 0.752 359 L CB -0.410 41.320 42.059 -0.547 0.000 0.906 359 L HN -0.001 nan 8.230 nan 0.000 0.436 360 I N -1.001 119.503 120.570 -0.111 0.000 2.361 360 I HA -0.250 3.917 4.170 -0.007 0.000 0.251 360 I C 2.197 178.342 176.117 0.046 0.000 1.133 360 I CA 1.129 62.395 61.300 -0.057 0.000 1.413 360 I CB -0.301 37.705 38.000 0.011 0.000 1.073 360 I HN 0.223 nan 8.210 nan 0.000 0.424 361 S N 0.348 116.170 115.700 0.203 0.000 2.395 361 S HA -0.041 4.425 4.470 -0.007 0.000 0.225 361 S C 1.992 176.710 174.600 0.197 0.000 1.027 361 S CA 0.853 59.236 58.200 0.305 0.000 0.965 361 S CB -0.113 63.281 63.200 0.323 0.000 0.812 361 S HN 0.399 nan 8.310 nan 0.000 0.482 362 R N 0.496 121.083 120.500 0.145 0.000 2.193 362 R HA 0.183 4.519 4.340 -0.007 0.000 0.213 362 R C 1.829 178.207 176.300 0.130 0.000 1.055 362 R CA 0.584 56.767 56.100 0.138 0.000 0.995 362 R CB -0.210 30.177 30.300 0.145 0.000 0.893 362 R HN 0.345 nan 8.270 nan 0.000 0.459 363 L N 0.176 121.455 121.223 0.094 0.000 2.168 363 L HA 0.021 4.357 4.340 -0.007 0.000 0.203 363 L C 1.248 178.178 176.870 0.099 0.000 1.078 363 L CA 0.511 55.397 54.840 0.075 0.000 0.780 363 L CB 0.033 42.088 42.059 -0.007 0.000 0.939 363 L HN 0.114 nan 8.230 nan 0.000 0.451 364 L N 1.191 122.424 121.223 0.016 0.000 2.912 364 L HA 0.016 4.353 4.340 -0.007 0.000 0.246 364 L C -0.061 177.051 176.870 0.402 0.000 1.371 364 L CA -0.035 54.795 54.840 -0.016 0.000 1.196 364 L CB -0.568 41.346 42.059 -0.242 0.000 1.596 364 L HN 0.008 nan 8.230 nan 0.000 0.429 365 K N -0.526 120.128 120.400 0.423 0.000 2.234 365 K HA 0.077 4.393 4.320 -0.007 0.000 0.282 365 K C 1.130 177.948 176.600 0.363 0.000 1.039 365 K CA -0.272 56.226 56.287 0.351 0.000 0.928 365 K CB 0.625 33.262 32.500 0.230 0.000 1.039 365 K HN 0.045 nan 8.250 nan 0.000 0.470 366 H N 2.761 121.923 119.070 0.154 0.000 2.457 366 H HA -0.078 4.474 4.556 -0.007 0.000 0.294 366 H C -0.433 174.857 175.328 -0.062 0.000 1.064 366 H CA 1.200 57.229 56.048 -0.033 0.000 1.330 366 H CB 0.493 30.224 29.762 -0.052 0.000 1.395 366 H HN 0.568 nan 8.280 nan 0.000 0.541 367 N N 1.023 119.851 118.700 0.214 0.000 2.527 367 N HA 0.060 4.796 4.740 -0.007 0.000 0.236 367 N C -2.031 173.537 175.510 0.097 0.000 0.999 367 N CA -1.773 51.358 53.050 0.134 0.000 0.935 367 N CB 1.340 39.879 38.487 0.087 0.000 1.132 367 N HN 0.011 nan 8.380 nan 0.000 0.511 368 P HA -0.180 nan 4.420 nan 0.000 0.218 368 P C 1.011 178.356 177.300 0.075 0.000 1.150 368 P CA 1.258 64.395 63.100 0.061 0.000 0.841 368 P CB 0.302 32.015 31.700 0.022 0.000 0.784 369 S N -0.601 115.137 115.700 0.063 0.000 2.383 369 S HA -0.201 4.265 4.470 -0.007 0.000 0.229 369 S C 1.663 176.305 174.600 0.069 0.000 1.030 369 S CA 1.200 59.435 58.200 0.059 0.000 1.002 369 S CB -0.723 62.504 63.200 0.046 0.000 0.829 369 S HN 0.433 nan 8.310 nan 0.000 0.467 370 Q N 0.237 120.085 119.800 0.080 0.000 2.360 370 Q HA 0.159 4.495 4.340 -0.007 0.000 0.202 370 Q C 0.043 176.105 176.000 0.104 0.000 0.915 370 Q CA 0.029 55.883 55.803 0.086 0.000 0.943 370 Q CB 0.155 28.944 28.738 0.085 0.000 1.064 370 Q HN 0.420 nan 8.270 nan 0.000 0.511 371 R N 3.307 123.878 120.500 0.118 0.000 2.370 371 R HA 0.122 4.458 4.340 -0.007 0.000 0.309 371 R C -2.098 174.270 176.300 0.114 0.000 1.059 371 R CA -1.313 54.867 56.100 0.134 0.000 0.981 371 R CB 0.001 30.394 30.300 0.156 0.000 0.972 371 R HN 0.062 nan 8.270 nan 0.000 0.437 372 P HA -0.147 nan 4.420 nan 0.000 0.271 372 P C -0.254 177.100 177.300 0.091 0.000 1.233 372 P CA 0.428 63.587 63.100 0.099 0.000 0.795 372 P CB 0.667 32.434 31.700 0.111 0.000 0.936 373 M N 0.599 120.242 119.600 0.072 0.000 2.227 373 M HA 0.139 4.616 4.480 -0.007 0.000 0.316 373 M C 1.855 178.185 176.300 0.049 0.000 1.144 373 M CA -0.426 54.903 55.300 0.048 0.000 1.121 373 M CB 0.303 32.913 32.600 0.018 0.000 1.440 373 M HN 0.229 nan 8.290 nan 0.000 0.473 374 L N 0.374 121.609 121.223 0.020 0.000 2.201 374 L HA -0.132 4.204 4.340 -0.007 0.000 0.212 374 L C 2.426 179.322 176.870 0.043 0.000 1.105 374 L CA 1.111 55.976 54.840 0.041 0.000 0.775 374 L CB -0.597 41.478 42.059 0.027 0.000 0.913 374 L HN 0.687 nan 8.230 nan 0.000 0.440 375 R N 0.265 120.776 120.500 0.018 0.000 2.081 375 R HA -0.164 4.172 4.340 -0.007 0.000 0.235 375 R C 2.124 178.458 176.300 0.057 0.000 1.131 375 R CA 1.457 57.575 56.100 0.030 0.000 0.960 375 R CB -0.260 30.047 30.300 0.012 0.000 0.856 375 R HN 0.518 nan 8.270 nan 0.000 0.436 376 E N 0.240 120.479 120.200 0.066 0.000 2.028 376 E HA -0.141 4.205 4.350 -0.007 0.000 0.191 376 E C 2.161 178.844 176.600 0.139 0.000 0.988 376 E CA 1.406 57.860 56.400 0.090 0.000 0.799 376 E CB -0.164 29.590 29.700 0.090 0.000 0.755 376 E HN 0.054 nan 8.360 nan 0.000 0.447 377 V N 2.045 122.045 119.914 0.143 0.000 2.231 377 V HA -0.305 3.811 4.120 -0.007 0.000 0.250 377 V C 2.484 178.683 176.094 0.175 0.000 1.058 377 V CA 1.813 64.216 62.300 0.172 0.000 1.022 377 V CB -0.663 31.238 31.823 0.129 0.000 0.640 377 V HN 0.261 nan 8.190 nan 0.000 0.445 378 L N -0.461 120.838 121.223 0.127 0.000 2.189 378 L HA -0.213 4.123 4.340 -0.007 0.000 0.214 378 L C 2.169 179.106 176.870 0.112 0.000 1.097 378 L CA 1.605 56.511 54.840 0.111 0.000 0.764 378 L CB -0.395 41.715 42.059 0.085 0.000 0.900 378 L HN 0.468 nan 8.230 nan 0.000 0.436 379 E N -2.392 117.880 120.200 0.120 0.000 2.501 379 E HA 0.022 4.368 4.350 -0.007 0.000 0.200 379 E C 0.175 176.857 176.600 0.135 0.000 1.016 379 E CA -0.250 56.212 56.400 0.102 0.000 0.921 379 E CB 0.240 29.980 29.700 0.066 0.000 1.034 379 E HN 0.282 nan 8.360 nan 0.000 0.468 380 H N 1.623 120.749 119.070 0.093 0.000 2.886 380 H HA 0.022 4.574 4.556 -0.007 0.000 0.329 380 H C -1.786 173.621 175.328 0.131 0.000 1.044 380 H CA -1.662 54.457 56.048 0.120 0.000 1.456 380 H CB 1.240 31.100 29.762 0.163 0.000 1.464 380 H HN -0.126 nan 8.280 nan 0.000 0.573 381 P HA -0.229 nan 4.420 nan 0.000 0.219 381 P C 1.378 178.884 177.300 0.344 0.000 1.158 381 P CA 2.001 65.214 63.100 0.189 0.000 0.895 381 P CB -0.237 31.499 31.700 0.060 0.000 0.792 382 W N -0.636 120.902 121.300 0.396 0.000 2.467 382 W HA -0.072 4.584 4.660 -0.006 0.000 0.275 382 W C 1.745 178.316 176.519 0.086 0.000 1.239 382 W CA 0.818 58.265 57.345 0.170 0.000 1.266 382 W CB -0.356 29.152 29.460 0.079 0.000 1.112 382 W HN -0.219 nan 8.180 nan 0.000 0.576 383 I N 0.907 121.602 120.570 0.209 0.000 2.141 383 I HA -0.256 3.910 4.170 -0.007 0.000 0.236 383 I C 2.686 178.736 176.117 -0.111 0.000 1.071 383 I CA 2.268 63.544 61.300 -0.041 0.000 1.345 383 I CB -1.732 36.351 38.000 0.138 0.000 1.066 383 I HN 0.101 nan 8.210 nan 0.000 0.406 384 T N 0.096 114.656 114.554 0.010 0.000 2.778 384 T HA -0.154 4.192 4.350 -0.007 0.000 0.269 384 T C 1.995 176.654 174.700 -0.067 0.000 1.050 384 T CA 1.368 63.460 62.100 -0.014 0.000 1.137 384 T CB -0.673 68.212 68.868 0.029 0.000 0.860 384 T HN 0.299 nan 8.240 nan 0.000 0.468 385 A N 2.834 125.605 122.820 -0.082 0.000 1.902 385 A HA -0.054 4.262 4.320 -0.007 0.000 0.217 385 A C 2.078 179.542 177.584 -0.200 0.000 1.181 385 A CA 1.728 53.699 52.037 -0.110 0.000 0.623 385 A CB -0.616 18.346 19.000 -0.062 0.000 0.818 385 A HN 0.676 nan 8.150 nan 0.000 0.443 386 N N -1.416 117.062 118.700 -0.369 0.000 2.197 386 N HA 0.148 4.884 4.740 -0.007 0.000 0.201 386 N C 0.909 176.231 175.510 -0.314 0.000 1.148 386 N CA 0.563 53.389 53.050 -0.374 0.000 0.883 386 N CB 0.430 38.583 38.487 -0.557 0.000 1.012 386 N HN 0.348 nan 8.380 nan 0.000 0.507 387 S N 0.014 115.545 115.700 -0.282 0.000 2.393 387 S HA 0.670 5.136 4.470 -0.007 0.000 0.255 387 S C -0.017 174.507 174.600 -0.126 0.000 1.210 387 S CA 0.002 58.087 58.200 -0.191 0.000 1.013 387 S CB 0.192 63.310 63.200 -0.136 0.000 1.055 387 S HN 0.331 nan 8.310 nan 0.000 0.483 388 S N -2.100 113.551 115.700 -0.082 0.000 2.688 388 S HA 0.701 5.167 4.470 -0.007 0.000 0.269 388 S C -0.809 173.773 174.600 -0.030 0.000 1.060 388 S CA -0.252 57.913 58.200 -0.058 0.000 0.844 388 S CB 0.543 63.701 63.200 -0.071 0.000 1.095 388 S HN 1.336 nan 8.310 nan 0.000 0.466 389 K N 0.000 120.388 120.400 -0.021 0.000 2.780 389 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 389 K CA 0.000 nan 56.287 nan 0.000 0.838 389 K CB 0.000 nan 32.500 nan 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543