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 1yro_1_D DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPMLIEFN IPVDLKLVEQ QNPKVKLGGR YTPMDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESMFNKAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPMND HNTYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KTRMIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE MVLEVQRYPL YTKITVDIGT PS 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 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L C 0.000 176.862 176.870 -0.013 0.000 1.165 131 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 131 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 132 T N 0.965 115.513 114.554 -0.009 0.000 2.902 132 T HA 0.614 4.963 4.350 -0.001 0.000 0.280 132 T C 0.274 174.968 174.700 -0.010 0.000 0.992 132 T CA -0.106 61.989 62.100 -0.008 0.000 1.015 132 T CB 1.664 70.530 68.868 -0.003 0.000 1.044 132 T HN 0.643 nan 8.240 nan 0.000 0.520 133 A N 0.677 123.490 122.820 -0.013 0.000 2.445 133 A HA 0.357 4.676 4.320 -0.001 0.000 0.242 133 A C 0.722 178.302 177.584 -0.007 0.000 1.075 133 A CA -0.539 51.486 52.037 -0.019 0.000 0.777 133 A CB -0.359 18.625 19.000 -0.026 0.000 1.013 133 A HN 0.983 nan 8.150 nan 0.000 0.493 134 c N 3.135 121.732 118.600 -0.005 0.000 2.700 134 c HA 0.388 4.957 4.570 -0.001 0.000 0.397 134 c C -1.344 172.760 174.090 0.022 0.000 1.301 134 c CA -0.502 55.838 56.329 0.018 0.000 2.219 134 c CB -0.415 42.119 42.510 0.039 0.000 2.699 134 c HN 0.778 nan 8.230 nan 0.000 0.669 135 P HA 0.078 nan 4.420 nan 0.000 0.270 135 P C 0.347 177.680 177.300 0.055 0.000 1.223 135 P CA 0.257 63.380 63.100 0.039 0.000 0.785 135 P CB 0.576 32.300 31.700 0.041 0.000 0.923 136 E N 1.075 121.309 120.200 0.057 0.000 2.097 136 E HA -0.211 4.138 4.350 -0.001 0.000 0.196 136 E C 0.504 177.162 176.600 0.098 0.000 1.000 136 E CA 1.542 57.989 56.400 0.078 0.000 0.804 136 E CB 0.007 29.750 29.700 0.072 0.000 0.740 136 E HN 0.604 nan 8.360 nan 0.000 0.454 137 E N -0.201 120.050 120.200 0.085 0.000 2.199 137 E HA 0.259 4.608 4.350 -0.001 0.000 0.269 137 E C -1.242 175.397 176.600 0.065 0.000 0.899 137 E CA -0.508 55.944 56.400 0.088 0.000 0.772 137 E CB 1.444 31.207 29.700 0.104 0.000 1.155 137 E HN 0.094 nan 8.360 nan 0.000 0.408 138 S N 4.055 119.782 115.700 0.045 0.000 2.549 138 S HA 0.175 4.644 4.470 -0.001 0.000 0.279 138 S C -1.475 173.133 174.600 0.013 0.000 1.321 138 S CA -1.103 57.112 58.200 0.025 0.000 1.054 138 S CB 0.870 64.073 63.200 0.004 0.000 0.899 138 S HN 0.523 nan 8.310 nan 0.000 0.497 139 P HA 0.131 nan 4.420 nan 0.000 0.255 139 P C 0.830 178.133 177.300 0.004 0.000 1.248 139 P CA 0.295 63.407 63.100 0.020 0.000 0.807 139 P CB 0.099 31.814 31.700 0.024 0.000 1.150 140 L N -1.244 119.972 121.223 -0.012 0.000 2.529 140 L HA 0.091 4.430 4.340 -0.001 0.000 0.223 140 L C 0.777 177.611 176.870 -0.058 0.000 1.113 140 L CA -0.275 54.550 54.840 -0.026 0.000 0.861 140 L CB -0.461 41.585 42.059 -0.021 0.000 1.012 140 L HN -0.080 nan 8.230 nan 0.000 0.461 141 L N 0.619 121.782 121.223 -0.100 0.000 2.525 141 L HA -0.074 4.265 4.340 -0.001 0.000 0.278 141 L C 1.216 178.029 176.870 -0.095 0.000 1.218 141 L CA 0.715 55.442 54.840 -0.187 0.000 0.878 141 L CB 0.814 42.603 42.059 -0.451 0.000 1.127 141 L HN -0.027 nan 8.230 nan 0.000 0.492 142 V N 0.201 120.065 119.914 -0.083 0.000 3.661 142 V HA 0.659 4.778 4.120 -0.001 0.000 0.271 142 V C 1.076 177.193 176.094 0.039 0.000 1.315 142 V CA 0.610 62.901 62.300 -0.015 0.000 1.072 142 V CB -0.197 31.607 31.823 -0.031 0.000 0.830 142 V HN 1.110 nan 8.190 nan 0.000 0.443 143 G N 1.434 110.269 108.800 0.057 0.000 2.496 143 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.243 143 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.243 143 G C -2.587 172.347 174.900 0.056 0.000 1.176 143 G CA -0.148 45.056 45.100 0.173 0.000 0.940 143 G HN 0.640 nan 8.290 nan 0.000 0.573 144 P HA 0.414 nan 4.420 nan 0.000 0.268 144 P C -0.358 176.917 177.300 -0.042 0.000 1.205 144 P CA 0.567 63.651 63.100 -0.027 0.000 0.771 144 P CB 0.595 32.267 31.700 -0.046 0.000 0.858 145 M N 2.023 121.583 119.600 -0.067 0.000 2.572 145 M HA 0.363 4.842 4.480 -0.001 0.000 0.299 145 M C -0.415 175.827 176.300 -0.097 0.000 1.205 145 M CA -1.250 54.006 55.300 -0.073 0.000 0.876 145 M CB 2.229 34.778 32.600 -0.086 0.000 1.728 145 M HN 0.113 nan 8.290 nan 0.000 0.458 146 L N 3.596 124.777 121.223 -0.070 0.000 2.278 146 L HA 0.459 4.798 4.340 -0.001 0.000 0.287 146 L C -1.303 175.476 176.870 -0.152 0.000 1.072 146 L CA 0.081 54.870 54.840 -0.085 0.000 0.819 146 L CB 0.213 42.255 42.059 -0.029 0.000 1.176 146 L HN 0.446 nan 8.230 nan 0.000 0.435 147 I N 5.529 125.916 120.570 -0.304 0.000 2.382 147 I HA 0.452 4.621 4.170 -0.001 0.000 0.285 147 I C -0.129 175.570 176.117 -0.697 0.000 1.007 147 I CA -0.249 60.667 61.300 -0.640 0.000 1.142 147 I CB 0.901 38.491 38.000 -0.684 0.000 1.289 147 I HN 0.679 nan 8.210 nan 0.000 0.453 148 E N 5.268 125.099 120.200 -0.615 0.000 2.393 148 E HA 0.500 4.849 4.350 -0.001 0.000 0.273 148 E C -1.217 174.940 176.600 -0.739 0.000 0.918 148 E CA -0.568 55.422 56.400 -0.683 0.000 0.773 148 E CB 2.580 32.145 29.700 -0.225 0.000 1.275 148 E HN 0.327 nan 8.360 nan 0.000 0.451 149 F N 1.347 121.203 119.950 -0.157 0.000 2.831 149 F HA 0.321 4.847 4.527 -0.002 0.000 0.355 149 F C 0.945 176.674 175.800 -0.119 0.000 1.341 149 F CA -0.420 57.282 58.000 -0.497 0.000 1.201 149 F CB 0.180 38.715 39.000 -0.776 0.000 1.058 149 F HN 0.228 nan 8.300 nan 0.000 0.514 150 N N 1.332 120.119 118.700 0.144 0.000 2.420 150 N HA 0.062 4.801 4.740 -0.001 0.000 0.185 150 N C 0.928 176.553 175.510 0.191 0.000 1.033 150 N CA 0.433 53.571 53.050 0.147 0.000 0.879 150 N CB 0.364 38.894 38.487 0.073 0.000 1.071 150 N HN 0.203 nan 8.380 nan 0.000 0.437 151 I N 2.093 122.763 120.570 0.166 0.000 2.587 151 I HA 0.317 4.486 4.170 -0.001 0.000 0.284 151 I C -2.560 173.599 176.117 0.071 0.000 1.134 151 I CA -1.929 59.421 61.300 0.084 0.000 1.410 151 I CB -0.791 37.204 38.000 -0.008 0.000 1.392 151 I HN -0.205 nan 8.210 nan 0.000 0.545 152 P HA 0.196 nan 4.420 nan 0.000 0.271 152 P C -0.251 176.903 177.300 -0.242 0.000 1.218 152 P CA -0.253 62.793 63.100 -0.090 0.000 0.780 152 P CB 1.110 32.786 31.700 -0.041 0.000 0.901 153 V N 0.619 120.297 119.914 -0.394 0.000 2.732 153 V HA 0.599 4.718 4.120 -0.001 0.000 0.310 153 V C -0.884 175.078 176.094 -0.221 0.000 1.053 153 V CA -0.656 61.408 62.300 -0.393 0.000 0.957 153 V CB 1.859 33.345 31.823 -0.563 0.000 1.018 153 V HN 0.390 nan 8.190 nan 0.000 0.452 154 D N 3.620 123.926 120.400 -0.158 0.000 2.440 154 D HA 0.366 5.005 4.640 -0.001 0.000 0.239 154 D C 0.894 177.166 176.300 -0.046 0.000 1.084 154 D CA -0.353 53.597 54.000 -0.083 0.000 0.843 154 D CB 1.472 42.235 40.800 -0.062 0.000 1.097 154 D HN 0.562 nan 8.370 nan 0.000 0.531 155 L N 2.890 124.096 121.223 -0.028 0.000 2.191 155 L HA -0.150 4.190 4.340 -0.001 0.000 0.212 155 L C 2.069 178.943 176.870 0.006 0.000 1.103 155 L CA 0.753 55.597 54.840 0.007 0.000 0.769 155 L CB -0.259 41.805 42.059 0.008 0.000 0.908 155 L HN 0.337 nan 8.230 nan 0.000 0.438 156 K N -0.006 120.389 120.400 -0.007 0.000 2.057 156 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 156 K C 2.057 178.656 176.600 -0.001 0.000 1.049 156 K CA 0.972 57.255 56.287 -0.005 0.000 0.931 156 K CB -0.550 31.945 32.500 -0.008 0.000 0.714 156 K HN 0.239 nan 8.250 nan 0.000 0.440 157 L N 1.169 122.392 121.223 0.000 0.000 2.046 157 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 157 L C 2.236 179.126 176.870 0.033 0.000 1.077 157 L CA 1.260 56.106 54.840 0.010 0.000 0.747 157 L CB -0.451 41.608 42.059 0.001 0.000 0.896 157 L HN -0.098 nan 8.230 nan 0.000 0.432 158 V N -0.015 119.930 119.914 0.051 0.000 2.427 158 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 158 V C 2.398 178.500 176.094 0.014 0.000 1.051 158 V CA 1.487 63.831 62.300 0.073 0.000 1.048 158 V CB -0.459 31.436 31.823 0.121 0.000 0.666 158 V HN 0.475 nan 8.190 nan 0.000 0.456 159 E N -0.133 120.067 120.200 0.001 0.000 2.110 159 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 159 E C 2.317 178.901 176.600 -0.026 0.000 0.988 159 E CA 1.287 57.670 56.400 -0.027 0.000 0.804 159 E CB -0.192 29.495 29.700 -0.021 0.000 0.745 159 E HN 0.676 nan 8.360 nan 0.000 0.458 160 Q N 0.667 120.461 119.800 -0.011 0.000 2.084 160 Q HA -0.194 4.145 4.340 -0.001 0.000 0.202 160 Q C 2.113 178.105 176.000 -0.014 0.000 0.978 160 Q CA 1.175 56.972 55.803 -0.010 0.000 0.844 160 Q CB -0.134 28.602 28.738 -0.003 0.000 0.898 160 Q HN 0.406 nan 8.270 nan 0.000 0.426 161 Q N 0.121 119.914 119.800 -0.012 0.000 2.369 161 Q HA -0.009 4.330 4.340 -0.001 0.000 0.206 161 Q C 0.192 176.166 176.000 -0.043 0.000 0.963 161 Q CA 0.480 56.269 55.803 -0.024 0.000 0.894 161 Q CB 0.300 29.024 28.738 -0.023 0.000 0.965 161 Q HN 0.296 nan 8.270 nan 0.000 0.475 162 N N 0.635 119.305 118.700 -0.050 0.000 2.757 162 N HA 0.122 4.861 4.740 -0.001 0.000 0.296 162 N C -2.219 173.258 175.510 -0.054 0.000 1.874 162 N CA -0.787 52.222 53.050 -0.068 0.000 0.885 162 N CB 1.238 39.654 38.487 -0.119 0.000 1.242 162 N HN 0.122 nan 8.380 nan 0.000 0.488 163 P HA -0.079 nan 4.420 nan 0.000 0.222 163 P C 0.822 178.124 177.300 0.003 0.000 1.147 163 P CA 0.960 64.051 63.100 -0.015 0.000 0.790 163 P CB 0.572 32.267 31.700 -0.008 0.000 0.780 164 K N -0.373 120.052 120.400 0.043 0.000 2.432 164 K HA 0.075 4.394 4.320 -0.001 0.000 0.196 164 K C 0.635 177.314 176.600 0.130 0.000 1.038 164 K CA 0.164 56.517 56.287 0.109 0.000 0.986 164 K CB -0.620 32.039 32.500 0.265 0.000 0.782 164 K HN 0.032 nan 8.250 nan 0.000 0.485 165 V N 2.629 122.577 119.914 0.056 0.000 2.508 165 V HA 0.036 4.155 4.120 -0.001 0.000 0.281 165 V C 0.317 176.382 176.094 -0.048 0.000 1.041 165 V CA -0.194 62.104 62.300 -0.004 0.000 1.016 165 V CB 0.739 32.452 31.823 -0.184 0.000 0.984 165 V HN 0.175 nan 8.190 nan 0.000 0.478 166 K N 3.809 124.174 120.400 -0.058 0.000 2.106 166 K HA 0.527 4.846 4.320 -0.001 0.000 0.246 166 K C -0.148 176.410 176.600 -0.070 0.000 0.987 166 K CA -0.946 55.300 56.287 -0.070 0.000 0.904 166 K CB 1.192 33.638 32.500 -0.090 0.000 1.071 166 K HN 0.466 nan 8.250 nan 0.000 0.453 167 L N 1.738 122.921 121.223 -0.066 0.000 2.769 167 L HA -0.232 4.107 4.340 -0.001 0.000 0.293 167 L C 0.937 177.762 176.870 -0.074 0.000 1.224 167 L CA 1.669 56.468 54.840 -0.067 0.000 0.906 167 L CB -0.337 41.681 42.059 -0.067 0.000 1.193 167 L HN 1.111 nan 8.230 nan 0.000 0.488 168 G N 2.519 111.272 108.800 -0.078 0.000 2.157 168 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.248 168 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.248 168 G C 0.802 175.666 174.900 -0.060 0.000 0.979 168 G CA 0.109 45.153 45.100 -0.094 0.000 0.650 168 G HN 1.768 nan 8.290 nan 0.000 0.529 169 G N -1.084 107.725 108.800 0.015 0.000 2.225 169 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.264 169 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.264 169 G C 0.189 175.145 174.900 0.095 0.000 1.060 169 G CA 0.772 45.969 45.100 0.162 0.000 0.833 169 G HN 0.826 nan 8.290 nan 0.000 0.498 170 R N -0.807 119.663 120.500 -0.050 0.000 2.407 170 R HA 0.664 5.003 4.340 -0.001 0.000 0.303 170 R C -0.875 175.291 176.300 -0.224 0.000 0.981 170 R CA -0.755 55.246 56.100 -0.164 0.000 0.905 170 R CB 1.598 31.798 30.300 -0.166 0.000 1.099 170 R HN 0.420 nan 8.270 nan 0.000 0.459 171 Y N 0.026 119.968 120.300 -0.597 0.000 2.470 171 Y HA 0.369 4.918 4.550 -0.001 0.000 0.341 171 Y C -1.266 174.424 175.900 -0.351 0.000 1.021 171 Y CA -0.320 57.481 58.100 -0.497 0.000 1.025 171 Y CB 2.354 40.440 38.460 -0.624 0.000 1.266 171 Y HN 0.486 nan 8.280 nan 0.000 0.448 172 T N 7.688 121.669 114.554 -0.955 0.000 2.928 172 T HA 0.368 4.717 4.350 -0.001 0.000 0.296 172 T C -2.935 171.241 174.700 -0.873 0.000 1.000 172 T CA -1.361 60.370 62.100 -0.616 0.000 0.989 172 T CB 1.756 70.418 68.868 -0.344 0.000 1.005 172 T HN 0.365 nan 8.240 nan 0.000 0.442 173 P HA 0.105 nan 4.420 nan 0.000 0.265 173 P C 0.882 178.065 177.300 -0.194 0.000 1.187 173 P CA -0.104 62.855 63.100 -0.237 0.000 0.766 173 P CB 0.403 32.130 31.700 0.044 0.000 0.820 174 M N 0.105 119.631 119.600 -0.123 0.000 2.465 174 M HA 0.130 4.609 4.480 -0.001 0.000 0.249 174 M C 0.193 176.471 176.300 -0.038 0.000 1.130 174 M CA 1.217 56.465 55.300 -0.086 0.000 1.067 174 M CB 0.025 32.584 32.600 -0.069 0.000 1.394 174 M HN -0.014 nan 8.290 nan 0.000 0.483 175 D N 1.287 121.681 120.400 -0.011 0.000 2.327 175 D HA 0.135 4.774 4.640 -0.001 0.000 0.205 175 D C 0.628 176.929 176.300 0.002 0.000 0.989 175 D CA 0.661 54.663 54.000 0.003 0.000 0.873 175 D CB 0.665 41.479 40.800 0.023 0.000 0.955 175 D HN 0.627 nan 8.370 nan 0.000 0.515 176 c N -1.168 117.433 118.600 0.001 0.000 3.321 176 c HA 0.632 5.201 4.570 -0.001 0.000 0.329 176 c C -0.638 173.449 174.090 -0.006 0.000 1.394 176 c CA -1.445 54.885 56.329 0.001 0.000 1.291 176 c CB 0.606 43.125 42.510 0.015 0.000 1.606 176 c HN -0.028 nan 8.230 nan 0.000 0.463 177 I N 2.644 123.207 120.570 -0.012 0.000 2.304 177 I HA 0.387 4.556 4.170 -0.001 0.000 0.291 177 I C 0.626 176.727 176.117 -0.026 0.000 1.018 177 I CA 0.414 61.702 61.300 -0.020 0.000 1.260 177 I CB 1.423 39.406 38.000 -0.028 0.000 1.390 177 I HN 0.783 nan 8.210 nan 0.000 0.475 178 S N 8.105 123.798 115.700 -0.012 0.000 2.513 178 S HA 0.372 4.841 4.470 -0.001 0.000 0.276 178 S C -1.076 173.455 174.600 -0.114 0.000 1.254 178 S CA -1.349 56.832 58.200 -0.032 0.000 1.053 178 S CB 0.962 64.209 63.200 0.078 0.000 0.958 178 S HN 0.505 nan 8.310 nan 0.000 0.491 179 P HA 0.039 nan 4.420 nan 0.000 0.236 179 P C -0.493 176.637 177.300 -0.282 0.000 1.177 179 P CA 0.383 63.298 63.100 -0.308 0.000 0.773 179 P CB -0.040 31.429 31.700 -0.385 0.000 0.878 180 H N 1.390 120.478 119.070 0.031 0.000 2.820 180 H HA 0.316 4.871 4.556 -0.001 0.000 0.278 180 H C 0.102 175.494 175.328 0.106 0.000 1.142 180 H CA -0.263 55.812 56.048 0.045 0.000 1.346 180 H CB 0.412 30.196 29.762 0.036 0.000 1.438 180 H HN 0.091 nan 8.280 nan 0.000 0.473 181 K N 3.271 123.789 120.400 0.197 0.000 2.300 181 K HA 0.313 4.632 4.320 -0.001 0.000 0.264 181 K C -0.541 176.245 176.600 0.310 0.000 1.083 181 K CA -0.430 56.016 56.287 0.265 0.000 0.958 181 K CB 1.048 33.623 32.500 0.124 0.000 1.318 181 K HN 0.227 nan 8.250 nan 0.000 0.448 182 V N 2.242 122.361 119.914 0.342 0.000 2.370 182 V HA 0.428 4.547 4.120 -0.001 0.000 0.283 182 V C 0.073 176.134 176.094 -0.056 0.000 1.023 182 V CA -1.074 61.292 62.300 0.110 0.000 0.857 182 V CB 1.336 33.236 31.823 0.128 0.000 0.985 182 V HN 0.715 nan 8.190 nan 0.000 0.443 183 A N 6.433 128.852 122.820 -0.668 0.000 2.260 183 A HA 0.787 5.106 4.320 -0.001 0.000 0.308 183 A C -0.403 176.996 177.584 -0.309 0.000 1.254 183 A CA -0.417 51.135 52.037 -0.808 0.000 0.874 183 A CB 0.165 18.346 19.000 -1.364 0.000 1.153 183 A HN 0.815 nan 8.150 nan 0.000 0.527 184 I N 4.234 124.803 120.570 -0.003 0.000 2.312 184 I HA 0.246 4.415 4.170 -0.001 0.000 0.290 184 I C -0.639 175.507 176.117 0.049 0.000 1.008 184 I CA -0.425 60.897 61.300 0.037 0.000 1.226 184 I CB 1.056 39.178 38.000 0.203 0.000 1.371 184 I HN 0.409 nan 8.210 nan 0.000 0.468 185 I N 7.793 128.342 120.570 -0.034 0.000 2.354 185 I HA 0.431 4.601 4.170 -0.001 0.000 0.292 185 I C -0.015 176.141 176.117 0.065 0.000 0.989 185 I CA -0.557 60.777 61.300 0.058 0.000 1.188 185 I CB 1.362 39.423 38.000 0.101 0.000 1.342 185 I HN 0.418 nan 8.210 nan 0.000 0.457 186 I N 8.132 128.709 120.570 0.011 0.000 2.410 186 I HA 0.296 4.465 4.170 -0.001 0.000 0.286 186 I C -2.285 173.895 176.117 0.106 0.000 1.009 186 I CA -1.854 59.425 61.300 -0.035 0.000 1.111 186 I CB 2.419 40.245 38.000 -0.288 0.000 1.262 186 I HN 0.268 nan 8.210 nan 0.000 0.443 187 P HA 0.222 nan 4.420 nan 0.000 0.276 187 P C -1.151 176.411 177.300 0.437 0.000 1.230 187 P CA 0.061 63.329 63.100 0.279 0.000 0.776 187 P CB 1.097 32.964 31.700 0.277 0.000 0.888 188 F N 2.778 122.907 119.950 0.297 0.000 2.641 188 F HA 0.612 5.138 4.527 -0.001 0.000 0.308 188 F C -1.056 174.943 175.800 0.332 0.000 1.105 188 F CA -0.789 57.352 58.000 0.235 0.000 0.964 188 F CB 2.233 41.279 39.000 0.077 0.000 1.294 188 F HN 0.329 nan 8.300 nan 0.000 0.442 189 R N 4.363 124.674 120.500 -0.314 0.000 2.868 189 R HA 0.247 4.586 4.340 -0.001 0.000 0.262 189 R C -1.069 174.870 176.300 -0.601 0.000 1.163 189 R CA -0.423 55.566 56.100 -0.184 0.000 1.105 189 R CB 0.837 31.271 30.300 0.225 0.000 1.270 189 R HN 0.869 nan 8.270 nan 0.000 0.437 190 N N 1.868 120.263 118.700 -0.508 0.000 2.727 190 N HA -0.178 4.561 4.740 -0.001 0.000 0.249 190 N C -0.732 174.429 175.510 -0.581 0.000 1.048 190 N CA 0.914 53.723 53.050 -0.402 0.000 0.714 190 N CB -0.171 38.174 38.487 -0.236 0.000 0.959 190 N HN 0.538 nan 8.380 nan 0.000 0.544 191 R N -0.024 119.893 120.500 -0.972 0.000 2.734 191 R HA 0.143 4.482 4.340 -0.001 0.000 0.395 191 R C 1.035 177.266 176.300 -0.116 0.000 1.096 191 R CA -0.257 55.464 56.100 -0.631 0.000 1.071 191 R CB 0.614 30.530 30.300 -0.639 0.000 1.348 191 R HN 0.332 nan 8.270 nan 0.000 0.600 192 Q N 1.179 121.028 119.800 0.081 0.000 2.096 192 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 192 Q C 1.374 177.454 176.000 0.134 0.000 0.982 192 Q CA 1.821 57.773 55.803 0.249 0.000 0.850 192 Q CB 0.309 29.160 28.738 0.188 0.000 0.901 192 Q HN 0.135 nan 8.270 nan 0.000 0.422 193 E N -0.579 119.655 120.200 0.057 0.000 2.085 193 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 193 E C 2.002 178.777 176.600 0.292 0.000 0.994 193 E CA 1.257 57.723 56.400 0.109 0.000 0.801 193 E CB -0.362 29.396 29.700 0.096 0.000 0.743 193 E HN 0.540 nan 8.360 nan 0.000 0.453 194 H N 0.638 119.796 119.070 0.146 0.000 2.353 194 H HA -0.025 4.530 4.556 -0.002 0.000 0.300 194 H C 2.222 177.713 175.328 0.272 0.000 1.090 194 H CA 0.646 56.807 56.048 0.188 0.000 1.327 194 H CB -0.616 29.172 29.762 0.043 0.000 1.383 194 H HN 0.083 nan 8.280 nan 0.000 0.508 195 L N 0.624 122.058 121.223 0.351 0.000 2.079 195 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 195 L C 2.082 179.102 176.870 0.250 0.000 1.081 195 L CA 1.552 56.544 54.840 0.253 0.000 0.752 195 L CB -0.193 41.929 42.059 0.104 0.000 0.896 195 L HN 0.274 nan 8.230 nan 0.000 0.433 196 K N -0.989 119.512 120.400 0.169 0.000 2.032 196 K HA -0.227 4.092 4.320 -0.001 0.000 0.209 196 K C 1.964 178.640 176.600 0.127 0.000 1.048 196 K CA 1.822 58.153 56.287 0.073 0.000 0.927 196 K CB -0.336 32.110 32.500 -0.090 0.000 0.712 196 K HN 0.311 nan 8.250 nan 0.000 0.441 197 Y N -0.828 119.636 120.300 0.273 0.000 2.200 197 Y HA -0.253 4.296 4.550 -0.001 0.000 0.290 197 Y C 2.344 178.510 175.900 0.445 0.000 1.137 197 Y CA 1.032 59.355 58.100 0.372 0.000 1.163 197 Y CB -0.290 38.446 38.460 0.460 0.000 0.988 197 Y HN 0.234 nan 8.280 nan 0.000 0.518 198 W N 0.787 122.322 121.300 0.392 0.000 2.317 198 W HA -0.272 4.387 4.660 -0.002 0.000 0.318 198 W C 1.822 178.453 176.519 0.187 0.000 1.227 198 W CA 2.083 59.588 57.345 0.267 0.000 1.269 198 W CB -0.485 29.068 29.460 0.155 0.000 1.155 198 W HN -0.020 nan 8.180 nan 0.000 0.484 199 L N -0.977 120.526 121.223 0.468 0.000 2.056 199 L HA -0.241 4.098 4.340 -0.001 0.000 0.207 199 L C 2.403 179.383 176.870 0.184 0.000 1.078 199 L CA 1.610 56.654 54.840 0.340 0.000 0.749 199 L CB -1.437 40.883 42.059 0.435 0.000 0.901 199 L HN 0.084 nan 8.230 nan 0.000 0.433 200 Y N -0.209 120.111 120.300 0.033 0.000 2.165 200 Y HA -0.332 4.217 4.550 -0.002 0.000 0.286 200 Y C 2.283 178.041 175.900 -0.237 0.000 1.155 200 Y CA 1.639 59.661 58.100 -0.130 0.000 1.164 200 Y CB -0.419 37.895 38.460 -0.244 0.000 0.978 200 Y HN 0.062 nan 8.280 nan 0.000 0.513 201 Y N -1.533 118.695 120.300 -0.120 0.000 2.231 201 Y HA -0.136 4.413 4.550 -0.001 0.000 0.294 201 Y C 2.353 177.989 175.900 -0.440 0.000 1.120 201 Y CA 0.479 58.393 58.100 -0.310 0.000 1.141 201 Y CB -0.224 38.142 38.460 -0.156 0.000 1.022 201 Y HN 0.055 nan 8.280 nan 0.000 0.523 202 L N -0.446 120.487 121.223 -0.485 0.000 2.093 202 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 202 L C 2.271 178.791 176.870 -0.583 0.000 1.085 202 L CA 1.819 56.189 54.840 -0.784 0.000 0.755 202 L CB -1.378 39.722 42.059 -1.599 0.000 0.904 202 L HN 0.406 nan 8.230 nan 0.000 0.435 203 H N -0.067 118.804 119.070 -0.331 0.000 2.319 203 H HA -0.113 4.442 4.556 -0.001 0.000 0.299 203 H C -0.297 174.893 175.328 -0.231 0.000 1.092 203 H CA 1.808 57.748 56.048 -0.181 0.000 1.302 203 H CB -1.356 28.386 29.762 -0.034 0.000 1.373 203 H HN 0.267 nan 8.280 nan 0.000 0.497 204 P HA -0.082 nan 4.420 nan 0.000 0.216 204 P C 1.830 179.000 177.300 -0.217 0.000 1.153 204 P CA 0.998 63.993 63.100 -0.175 0.000 0.848 204 P CB -0.073 31.507 31.700 -0.200 0.000 0.787 205 I N -1.184 119.222 120.570 -0.274 0.000 2.179 205 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 205 I C 2.228 178.146 176.117 -0.331 0.000 1.088 205 I CA 1.460 62.576 61.300 -0.306 0.000 1.357 205 I CB -0.743 37.020 38.000 -0.395 0.000 1.051 205 I HN -0.125 nan 8.210 nan 0.000 0.409 206 L N -0.129 120.830 121.223 -0.440 0.000 2.083 206 L HA -0.252 4.088 4.340 -0.001 0.000 0.209 206 L C 2.579 179.311 176.870 -0.228 0.000 1.083 206 L CA 1.427 55.975 54.840 -0.487 0.000 0.752 206 L CB -0.644 40.785 42.059 -1.050 0.000 0.899 206 L HN 0.322 nan 8.230 nan 0.000 0.433 207 Q N -0.408 119.255 119.800 -0.228 0.000 2.123 207 Q HA -0.129 4.210 4.340 -0.001 0.000 0.199 207 Q C 2.356 178.281 176.000 -0.124 0.000 0.966 207 Q CA 1.065 56.677 55.803 -0.317 0.000 0.845 207 Q CB -0.007 28.387 28.738 -0.573 0.000 0.907 207 Q HN 0.409 nan 8.270 nan 0.000 0.439 208 R N 0.447 120.868 120.500 -0.133 0.000 2.148 208 R HA -0.108 4.231 4.340 -0.001 0.000 0.227 208 R C 1.743 178.008 176.300 -0.058 0.000 1.103 208 R CA 0.921 56.968 56.100 -0.088 0.000 0.983 208 R CB -0.004 30.225 30.300 -0.118 0.000 0.874 208 R HN 0.378 nan 8.270 nan 0.000 0.451 209 Q N 0.509 120.269 119.800 -0.067 0.000 2.482 209 Q HA -0.039 4.301 4.340 -0.001 0.000 0.209 209 Q C -0.255 175.791 176.000 0.077 0.000 0.961 209 Q CA 0.114 55.904 55.803 -0.022 0.000 0.945 209 Q CB 0.316 29.018 28.738 -0.060 0.000 1.012 209 Q HN 0.255 nan 8.270 nan 0.000 0.515 210 Q N 0.219 120.095 119.800 0.127 0.000 2.451 210 Q HA -0.195 4.144 4.340 -0.001 0.000 0.305 210 Q C -0.997 175.170 176.000 0.279 0.000 1.345 210 Q CA 0.310 56.245 55.803 0.219 0.000 0.854 210 Q CB -1.783 27.045 28.738 0.151 0.000 1.162 210 Q HN 0.406 nan 8.270 nan 0.000 0.440 211 L N -0.103 121.334 121.223 0.356 0.000 2.344 211 L HA 0.447 4.786 4.340 -0.001 0.000 0.272 211 L C 0.454 177.630 176.870 0.510 0.000 1.035 211 L CA -0.840 54.244 54.840 0.407 0.000 0.807 211 L CB 0.962 43.233 42.059 0.354 0.000 1.237 211 L HN -0.023 nan 8.230 nan 0.000 0.442 212 D N 1.927 122.547 120.400 0.368 0.000 2.485 212 D HA 0.251 4.890 4.640 -0.001 0.000 0.221 212 D C -1.045 175.458 176.300 0.339 0.000 1.112 212 D CA -0.117 54.027 54.000 0.240 0.000 0.911 212 D CB 0.084 40.995 40.800 0.185 0.000 1.019 212 D HN 0.302 nan 8.370 nan 0.000 0.516 213 Y N 0.518 120.972 120.300 0.256 0.000 2.633 213 Y HA 0.868 5.417 4.550 -0.001 0.000 0.339 213 Y C -0.212 175.857 175.900 0.282 0.000 1.045 213 Y CA -1.459 56.810 58.100 0.281 0.000 1.098 213 Y CB 1.367 39.961 38.460 0.223 0.000 1.296 213 Y HN 0.167 nan 8.280 nan 0.000 0.494 214 G N 1.878 110.973 108.800 0.490 0.000 2.638 214 G HA2 0.605 4.565 3.960 -0.001 0.000 0.302 214 G HA3 0.605 4.565 3.960 -0.001 0.000 0.302 214 G C -1.964 173.107 174.900 0.284 0.000 1.365 214 G CA -0.922 44.375 45.100 0.329 0.000 0.987 214 G HN 0.521 nan 8.290 nan 0.000 0.495 215 I N 1.480 122.106 120.570 0.094 0.000 2.321 215 I HA 0.368 4.537 4.170 -0.001 0.000 0.291 215 I C -1.063 174.888 176.117 -0.277 0.000 0.998 215 I CA -1.457 59.890 61.300 0.078 0.000 1.227 215 I CB 0.812 38.965 38.000 0.254 0.000 1.368 215 I HN 0.353 nan 8.210 nan 0.000 0.466 216 Y N 4.970 125.290 120.300 0.034 0.000 2.326 216 Y HA 0.446 4.995 4.550 -0.002 0.000 0.331 216 Y C 0.086 175.964 175.900 -0.038 0.000 0.962 216 Y CA -0.893 57.223 58.100 0.026 0.000 1.167 216 Y CB 1.943 40.406 38.460 0.005 0.000 1.148 216 Y HN 0.192 nan 8.280 nan 0.000 0.463 217 V N 5.793 125.737 119.914 0.050 0.000 2.333 217 V HA 0.279 4.398 4.120 -0.001 0.000 0.274 217 V C -0.242 175.865 176.094 0.021 0.000 1.028 217 V CA -0.652 61.597 62.300 -0.086 0.000 0.851 217 V CB 0.682 32.286 31.823 -0.364 0.000 1.000 217 V HN 0.499 nan 8.190 nan 0.000 0.456 218 I N 4.480 125.103 120.570 0.089 0.000 2.281 218 I HA 0.258 4.427 4.170 -0.001 0.000 0.293 218 I C 0.359 176.581 176.117 0.175 0.000 1.085 218 I CA -0.290 61.078 61.300 0.112 0.000 1.257 218 I CB 0.314 38.364 38.000 0.083 0.000 1.430 218 I HN 0.547 nan 8.210 nan 0.000 0.489 219 N N 5.629 124.438 118.700 0.181 0.000 2.408 219 N HA 0.060 4.799 4.740 -0.001 0.000 0.257 219 N C -0.149 175.500 175.510 0.231 0.000 1.064 219 N CA -0.149 53.085 53.050 0.307 0.000 0.952 219 N CB 0.779 39.422 38.487 0.260 0.000 1.093 219 N HN 0.518 nan 8.380 nan 0.000 0.490 220 Q N 2.975 122.922 119.800 0.246 0.000 2.296 220 Q HA 0.423 4.762 4.340 -0.001 0.000 0.263 220 Q C -0.632 175.479 176.000 0.185 0.000 1.026 220 Q CA -0.726 55.170 55.803 0.156 0.000 0.912 220 Q CB 0.551 29.339 28.738 0.083 0.000 1.198 220 Q HN 0.716 nan 8.270 nan 0.000 0.407 221 A N 3.479 126.391 122.820 0.154 0.000 2.332 221 A HA 0.751 5.070 4.320 -0.001 0.000 0.258 221 A C 0.496 178.160 177.584 0.133 0.000 1.087 221 A CA 0.535 52.658 52.037 0.143 0.000 0.802 221 A CB 0.268 19.343 19.000 0.125 0.000 1.042 221 A HN 1.178 nan 8.150 nan 0.000 0.489 222 G N 0.148 109.018 108.800 0.117 0.000 2.710 222 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.668 222 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.668 222 G C -0.309 174.656 174.900 0.108 0.000 1.320 222 G CA 0.071 45.233 45.100 0.103 0.000 0.860 222 G HN 0.844 nan 8.290 nan 0.000 0.538 223 E N -0.282 119.972 120.200 0.091 0.000 2.812 223 E HA 0.285 4.634 4.350 -0.001 0.000 0.211 223 E C 0.901 177.554 176.600 0.089 0.000 0.986 223 E CA 0.369 56.822 56.400 0.087 0.000 1.119 223 E CB 0.683 30.420 29.700 0.061 0.000 1.046 223 E HN 0.732 nan 8.360 nan 0.000 0.474 224 S N -0.028 115.732 115.700 0.101 0.000 2.694 224 S HA 0.399 4.868 4.470 -0.001 0.000 0.278 224 S C 0.670 175.367 174.600 0.161 0.000 1.152 224 S CA -0.896 57.357 58.200 0.087 0.000 1.010 224 S CB 0.798 64.018 63.200 0.033 0.000 1.104 224 S HN -0.021 nan 8.310 nan 0.000 0.547 225 M N 1.465 121.159 119.600 0.156 0.000 2.255 225 M HA 0.102 4.581 4.480 -0.001 0.000 0.356 225 M C -0.276 176.294 176.300 0.449 0.000 1.338 225 M CA 0.169 55.640 55.300 0.285 0.000 0.962 225 M CB -1.045 31.717 32.600 0.271 0.000 1.877 225 M HN 0.742 nan 8.290 nan 0.000 0.463 226 F N 4.221 124.323 119.950 0.253 0.000 2.459 226 F HA 0.141 4.667 4.527 -0.001 0.000 0.346 226 F C 0.743 176.661 175.800 0.196 0.000 1.128 226 F CA 0.301 58.422 58.000 0.203 0.000 1.268 226 F CB 0.439 39.517 39.000 0.131 0.000 1.161 226 F HN 0.561 nan 8.300 nan 0.000 0.583 227 N N 5.046 123.418 118.700 -0.546 0.000 2.675 227 N HA 0.079 4.818 4.740 -0.001 0.000 0.254 227 N C 0.459 175.604 175.510 -0.609 0.000 1.224 227 N CA -0.277 52.465 53.050 -0.513 0.000 0.777 227 N CB 0.825 38.777 38.487 -0.891 0.000 1.256 227 N HN 0.825 nan 8.380 nan 0.000 0.531 228 K N 1.777 121.991 120.400 -0.310 0.000 2.020 228 K HA -0.142 4.177 4.320 -0.001 0.000 0.212 228 K C 1.484 177.999 176.600 -0.142 0.000 1.050 228 K CA 1.877 58.094 56.287 -0.117 0.000 0.929 228 K CB 0.068 32.656 32.500 0.148 0.000 0.714 228 K HN 0.466 nan 8.250 nan 0.000 0.443 229 A N 1.221 123.938 122.820 -0.170 0.000 1.972 229 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 229 A C 2.021 179.555 177.584 -0.084 0.000 1.169 229 A CA 1.775 53.736 52.037 -0.126 0.000 0.635 229 A CB -0.406 18.472 19.000 -0.203 0.000 0.810 229 A HN 0.409 nan 8.150 nan 0.000 0.446 230 K N -0.245 120.026 120.400 -0.214 0.000 2.057 230 K HA -0.012 4.307 4.320 -0.001 0.000 0.206 230 K C 1.795 178.296 176.600 -0.166 0.000 1.050 230 K CA 1.140 57.304 56.287 -0.206 0.000 0.935 230 K CB -0.291 32.002 32.500 -0.346 0.000 0.715 230 K HN 0.473 nan 8.250 nan 0.000 0.439 231 L N 0.975 122.080 121.223 -0.196 0.000 2.083 231 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 231 L C 2.291 179.147 176.870 -0.023 0.000 1.083 231 L CA 0.938 55.696 54.840 -0.137 0.000 0.752 231 L CB -0.393 41.573 42.059 -0.155 0.000 0.899 231 L HN 0.225 nan 8.230 nan 0.000 0.433 232 L N -0.505 120.749 121.223 0.052 0.000 2.083 232 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 232 L C 2.340 179.298 176.870 0.146 0.000 1.083 232 L CA 0.916 55.873 54.840 0.196 0.000 0.752 232 L CB -0.680 41.526 42.059 0.246 0.000 0.899 232 L HN 0.352 nan 8.230 nan 0.000 0.433 233 N N -0.046 118.695 118.700 0.067 0.000 2.120 233 N HA -0.136 4.603 4.740 -0.001 0.000 0.188 233 N C 1.920 177.445 175.510 0.027 0.000 1.024 233 N CA 1.117 54.209 53.050 0.070 0.000 0.852 233 N CB -0.386 38.116 38.487 0.026 0.000 1.003 233 N HN 0.083 nan 8.380 nan 0.000 0.424 234 V N 0.781 120.613 119.914 -0.137 0.000 2.287 234 V HA -0.179 3.940 4.120 -0.001 0.000 0.248 234 V C 2.414 178.419 176.094 -0.148 0.000 1.053 234 V CA 2.079 64.159 62.300 -0.367 0.000 1.027 234 V CB -1.237 30.245 31.823 -0.568 0.000 0.646 234 V HN 0.353 nan 8.190 nan 0.000 0.447 235 G N -0.940 107.837 108.800 -0.038 0.000 2.422 235 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.218 235 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.218 235 G C 1.547 176.409 174.900 -0.063 0.000 1.146 235 G CA 1.034 46.125 45.100 -0.014 0.000 0.769 235 G HN 0.504 nan 8.290 nan 0.000 0.547 236 F N 1.499 121.329 119.950 -0.200 0.000 2.069 236 F HA -0.013 4.513 4.527 -0.001 0.000 0.298 236 F C 2.682 178.332 175.800 -0.250 0.000 1.113 236 F CA 2.055 59.792 58.000 -0.439 0.000 1.214 236 F CB -0.131 38.408 39.000 -0.768 0.000 0.978 236 F HN 0.021 nan 8.300 nan 0.000 0.474 237 K N -0.110 120.272 120.400 -0.030 0.000 2.057 237 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 237 K C 2.009 178.568 176.600 -0.070 0.000 1.049 237 K CA 1.553 57.807 56.287 -0.055 0.000 0.931 237 K CB -0.250 32.359 32.500 0.182 0.000 0.714 237 K HN 0.298 nan 8.250 nan 0.000 0.440 238 E N 0.420 120.597 120.200 -0.038 0.000 2.106 238 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 238 E C 1.973 178.511 176.600 -0.104 0.000 0.984 238 E CA 0.955 57.351 56.400 -0.007 0.000 0.806 238 E CB -0.106 29.619 29.700 0.041 0.000 0.750 238 E HN 0.286 nan 8.360 nan 0.000 0.458 239 A N 1.126 123.742 122.820 -0.341 0.000 1.930 239 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 239 A C 2.103 179.695 177.584 0.013 0.000 1.175 239 A CA 0.779 52.477 52.037 -0.565 0.000 0.627 239 A CB -0.386 17.994 19.000 -1.034 0.000 0.815 239 A HN 0.147 nan 8.150 nan 0.000 0.443 240 L N -0.078 121.125 121.223 -0.034 0.000 2.353 240 L HA -0.093 4.246 4.340 -0.001 0.000 0.220 240 L C 1.991 178.886 176.870 0.042 0.000 1.133 240 L CA 1.648 56.502 54.840 0.024 0.000 0.798 240 L CB -0.713 41.227 42.059 -0.197 0.000 0.922 240 L HN 0.393 nan 8.230 nan 0.000 0.445 241 K N -1.058 119.370 120.400 0.047 0.000 2.366 241 K HA -0.068 4.252 4.320 -0.001 0.000 0.198 241 K C 1.204 177.866 176.600 0.104 0.000 1.044 241 K CA 0.681 57.007 56.287 0.065 0.000 0.973 241 K CB 0.163 32.706 32.500 0.071 0.000 0.767 241 K HN 0.252 nan 8.250 nan 0.000 0.475 242 D N -0.977 119.528 120.400 0.175 0.000 2.262 242 D HA 0.006 4.645 4.640 -0.001 0.000 0.212 242 D C -0.260 176.152 176.300 0.186 0.000 0.964 242 D CA 0.958 55.087 54.000 0.215 0.000 0.875 242 D CB 0.336 41.368 40.800 0.386 0.000 0.996 242 D HN -0.010 nan 8.370 nan 0.000 0.497 243 Y N 0.233 120.466 120.300 -0.111 0.000 2.677 243 Y HA 0.134 4.683 4.550 -0.002 0.000 0.334 243 Y C -1.476 174.206 175.900 -0.363 0.000 1.196 243 Y CA -1.508 56.375 58.100 -0.363 0.000 1.059 243 Y CB 1.231 39.227 38.460 -0.772 0.000 1.315 243 Y HN -0.213 nan 8.280 nan 0.000 0.455 244 D N 2.492 122.496 120.400 -0.661 0.000 2.619 244 D HA 0.087 4.726 4.640 -0.001 0.000 0.224 244 D C -0.808 175.246 176.300 -0.411 0.000 1.133 244 D CA 0.009 53.757 54.000 -0.419 0.000 1.017 244 D CB -0.877 39.714 40.800 -0.347 0.000 1.077 244 D HN 0.355 nan 8.370 nan 0.000 0.503 245 Y N 1.486 121.702 120.300 -0.140 0.000 2.480 245 Y HA 0.004 4.554 4.550 -0.001 0.000 0.338 245 Y C 1.756 177.560 175.900 -0.161 0.000 1.220 245 Y CA -0.153 57.838 58.100 -0.182 0.000 1.430 245 Y CB 0.630 38.840 38.460 -0.417 0.000 1.311 245 Y HN 0.326 nan 8.280 nan 0.000 0.575 246 N N -0.146 118.568 118.700 0.023 0.000 2.171 246 N HA 0.131 4.870 4.740 -0.001 0.000 0.212 246 N C -0.930 174.632 175.510 0.087 0.000 1.184 246 N CA -0.182 52.920 53.050 0.088 0.000 0.888 246 N CB 0.493 39.018 38.487 0.064 0.000 1.038 246 N HN 0.392 nan 8.380 nan 0.000 0.517 247 c N 0.241 118.755 118.600 -0.144 0.000 2.783 247 c HA 0.749 5.318 4.570 -0.001 0.000 0.312 247 c C -2.014 171.731 174.090 -0.576 0.000 1.182 247 c CA -0.998 55.262 56.329 -0.115 0.000 1.432 247 c CB -0.115 42.392 42.510 -0.005 0.000 1.933 247 c HN 0.248 nan 8.230 nan 0.000 0.473 248 F N 4.409 124.294 119.950 -0.109 0.000 2.507 248 F HA 0.596 5.122 4.527 -0.002 0.000 0.328 248 F C 0.015 175.498 175.800 -0.529 0.000 1.136 248 F CA -0.703 57.042 58.000 -0.425 0.000 0.930 248 F CB 2.012 40.636 39.000 -0.627 0.000 1.166 248 F HN 0.336 nan 8.300 nan 0.000 0.436 249 V N 4.280 123.954 119.914 -0.399 0.000 2.398 249 V HA 0.376 4.495 4.120 -0.001 0.000 0.286 249 V C -0.675 175.206 176.094 -0.356 0.000 1.026 249 V CA -0.835 61.312 62.300 -0.256 0.000 0.868 249 V CB 1.234 33.001 31.823 -0.093 0.000 0.982 249 V HN 0.480 nan 8.190 nan 0.000 0.443 250 F N 3.120 123.134 119.950 0.107 0.000 2.388 250 F HA 0.588 5.114 4.527 -0.001 0.000 0.358 250 F C 0.555 176.387 175.800 0.053 0.000 1.122 250 F CA -0.127 57.944 58.000 0.119 0.000 1.056 250 F CB 1.819 40.958 39.000 0.231 0.000 1.155 250 F HN 0.431 nan 8.300 nan 0.000 0.461 251 S N 2.613 118.426 115.700 0.188 0.000 2.532 251 S HA 0.383 4.852 4.470 -0.001 0.000 0.299 251 S C -0.818 173.843 174.600 0.100 0.000 1.105 251 S CA -0.972 57.322 58.200 0.156 0.000 1.018 251 S CB 0.685 64.050 63.200 0.276 0.000 1.021 251 S HN 0.482 nan 8.310 nan 0.000 0.483 252 D N 2.485 122.958 120.400 0.122 0.000 2.419 252 D HA -0.003 4.636 4.640 -0.001 0.000 0.236 252 D C 1.310 177.647 176.300 0.061 0.000 1.165 252 D CA -0.017 54.044 54.000 0.102 0.000 0.882 252 D CB 1.052 41.926 40.800 0.123 0.000 1.201 252 D HN 0.304 nan 8.370 nan 0.000 0.443 253 V N 1.263 121.192 119.914 0.025 0.000 3.141 253 V HA -0.163 3.956 4.120 -0.001 0.000 0.265 253 V C 0.731 176.925 176.094 0.166 0.000 1.126 253 V CA 1.609 63.898 62.300 -0.018 0.000 1.141 253 V CB -0.309 31.568 31.823 0.091 0.000 0.743 253 V HN 0.526 nan 8.190 nan 0.000 0.492 254 D N -0.978 119.498 120.400 0.128 0.000 2.462 254 D HA 0.161 4.800 4.640 -0.001 0.000 0.221 254 D C 0.141 176.466 176.300 0.040 0.000 1.173 254 D CA -0.099 53.895 54.000 -0.011 0.000 0.831 254 D CB -0.274 40.401 40.800 -0.208 0.000 1.001 254 D HN 0.419 nan 8.370 nan 0.000 0.499 255 L N 0.871 122.231 121.223 0.228 0.000 2.322 255 L HA 0.465 4.804 4.340 -0.001 0.000 0.281 255 L C -0.684 176.343 176.870 0.261 0.000 1.014 255 L CA -0.907 54.058 54.840 0.208 0.000 0.815 255 L CB 1.922 44.105 42.059 0.208 0.000 1.247 255 L HN -0.081 nan 8.230 nan 0.000 0.421 256 I N 4.742 125.406 120.570 0.157 0.000 2.466 256 I HA 0.394 4.564 4.170 -0.001 0.000 0.289 256 I C -2.307 173.812 176.117 0.003 0.000 1.026 256 I CA -2.372 58.950 61.300 0.038 0.000 1.078 256 I CB 1.924 39.929 38.000 0.009 0.000 1.249 256 I HN 0.288 nan 8.210 nan 0.000 0.429 257 P HA 0.315 nan 4.420 nan 0.000 0.275 257 P C 0.049 177.301 177.300 -0.081 0.000 1.228 257 P CA -0.405 62.697 63.100 0.004 0.000 0.786 257 P CB 1.236 32.964 31.700 0.047 0.000 0.927 258 M N 0.500 120.075 119.600 -0.041 0.000 2.428 258 M HA 0.125 4.604 4.480 -0.001 0.000 0.239 258 M C 0.632 176.892 176.300 -0.067 0.000 1.121 258 M CA 0.485 55.736 55.300 -0.080 0.000 1.019 258 M CB -0.056 32.510 32.600 -0.057 0.000 1.485 258 M HN 0.322 nan 8.290 nan 0.000 0.484 259 N N 0.880 119.558 118.700 -0.036 0.000 2.454 259 N HA 0.048 4.787 4.740 -0.001 0.000 0.291 259 N C -0.843 174.663 175.510 -0.008 0.000 1.079 259 N CA -0.102 52.947 53.050 -0.002 0.000 0.893 259 N CB 1.424 39.933 38.487 0.036 0.000 1.512 259 N HN 0.059 nan 8.380 nan 0.000 0.497 260 D N 1.681 122.048 120.400 -0.055 0.000 2.378 260 D HA -0.070 4.569 4.640 -0.001 0.000 0.227 260 D C 0.578 176.781 176.300 -0.161 0.000 1.012 260 D CA 0.859 54.780 54.000 -0.133 0.000 0.905 260 D CB -0.180 40.510 40.800 -0.184 0.000 0.895 260 D HN 0.566 nan 8.370 nan 0.000 0.532 261 H N -0.549 118.516 119.070 -0.007 0.000 2.548 261 H HA 0.113 4.668 4.556 -0.002 0.000 0.268 261 H C 0.332 175.691 175.328 0.052 0.000 0.975 261 H CA 0.364 56.425 56.048 0.021 0.000 1.195 261 H CB -0.085 29.686 29.762 0.015 0.000 1.397 261 H HN -0.001 nan 8.280 nan 0.000 0.572 262 N N 1.597 120.375 118.700 0.130 0.000 2.605 262 N HA -0.031 4.708 4.740 -0.001 0.000 0.258 262 N C -0.877 174.763 175.510 0.217 0.000 1.156 262 N CA -0.030 53.109 53.050 0.147 0.000 1.008 262 N CB -0.085 38.482 38.487 0.133 0.000 1.354 262 N HN 0.061 nan 8.380 nan 0.000 0.509 263 T N 3.640 118.328 114.554 0.223 0.000 2.853 263 T HA -0.013 4.336 4.350 -0.001 0.000 0.298 263 T C 0.256 175.150 174.700 0.323 0.000 0.978 263 T CA 0.204 62.443 62.100 0.231 0.000 1.152 263 T CB 0.088 69.067 68.868 0.184 0.000 0.914 263 T HN 0.229 nan 8.240 nan 0.000 0.539 264 Y N 5.028 125.319 120.300 -0.014 0.000 2.724 264 Y HA 0.309 4.858 4.550 -0.002 0.000 0.354 264 Y C 0.979 176.858 175.900 -0.035 0.000 1.270 264 Y CA -1.002 57.091 58.100 -0.011 0.000 1.902 264 Y CB -0.915 37.509 38.460 -0.060 0.000 1.981 264 Y HN 0.622 nan 8.280 nan 0.000 0.428 265 R N -1.713 118.821 120.500 0.056 0.000 2.870 265 R HA 0.737 5.076 4.340 -0.001 0.000 0.262 265 R C -1.467 174.796 176.300 -0.062 0.000 1.112 265 R CA -0.758 55.276 56.100 -0.111 0.000 0.976 265 R CB 0.021 30.034 30.300 -0.479 0.000 1.261 265 R HN 0.077 nan 8.270 nan 0.000 0.453 266 c N 0.335 118.854 118.600 -0.136 0.000 2.382 266 c HA 0.752 5.321 4.570 -0.001 0.000 0.363 266 c C -0.436 173.526 174.090 -0.213 0.000 1.213 266 c CA -0.125 56.218 56.329 0.024 0.000 2.363 266 c CB -0.330 42.244 42.510 0.106 0.000 2.397 266 c HN 0.545 nan 8.230 nan 0.000 0.573 267 F N -0.109 119.899 119.950 0.097 0.000 2.740 267 F HA 0.368 4.894 4.527 -0.001 0.000 0.357 267 F C 1.599 177.460 175.800 0.101 0.000 1.141 267 F CA -0.518 57.539 58.000 0.094 0.000 1.044 267 F CB 0.675 39.723 39.000 0.081 0.000 1.430 267 F HN 0.570 nan 8.300 nan 0.000 0.518 268 S N -0.984 114.891 115.700 0.292 0.000 2.442 268 S HA -0.024 4.445 4.470 -0.001 0.000 0.236 268 S C 0.327 175.026 174.600 0.165 0.000 1.007 268 S CA 0.800 59.110 58.200 0.183 0.000 0.965 268 S CB -0.269 63.021 63.200 0.149 0.000 0.773 268 S HN 0.509 nan 8.310 nan 0.000 0.504 269 Q N 0.800 120.717 119.800 0.196 0.000 2.433 269 Q HA 0.551 4.890 4.340 -0.001 0.000 0.279 269 Q C -3.111 173.007 176.000 0.197 0.000 1.105 269 Q CA -2.585 53.304 55.803 0.144 0.000 0.815 269 Q CB 1.369 30.162 28.738 0.093 0.000 1.403 269 Q HN 0.029 nan 8.270 nan 0.000 0.435 270 P HA -0.012 nan 4.420 nan 0.000 0.263 270 P C -0.529 176.977 177.300 0.343 0.000 1.175 270 P CA 0.287 63.549 63.100 0.270 0.000 0.761 270 P CB 0.458 32.231 31.700 0.123 0.000 0.794 271 R N 2.665 123.405 120.500 0.401 0.000 2.295 271 R HA 0.267 4.606 4.340 -0.001 0.000 0.324 271 R C -0.699 175.727 176.300 0.209 0.000 0.968 271 R CA -0.398 55.855 56.100 0.255 0.000 0.837 271 R CB 0.128 30.570 30.300 0.236 0.000 1.133 271 R HN 0.532 nan 8.270 nan 0.000 0.450 272 H N 5.738 124.829 119.070 0.035 0.000 2.594 272 H HA 0.241 4.796 4.556 -0.002 0.000 0.304 272 H C 0.341 175.574 175.328 -0.158 0.000 1.068 272 H CA -0.311 55.622 56.048 -0.191 0.000 1.308 272 H CB 0.944 30.670 29.762 -0.059 0.000 1.409 272 H HN 0.680 nan 8.280 nan 0.000 0.460 273 I N 2.928 123.267 120.570 -0.385 0.000 2.556 273 I HA -0.118 4.051 4.170 -0.001 0.000 0.251 273 I C 1.147 177.051 176.117 -0.355 0.000 1.105 273 I CA 0.352 61.448 61.300 -0.340 0.000 1.436 273 I CB 0.145 37.926 38.000 -0.365 0.000 1.139 273 I HN 0.480 nan 8.210 nan 0.000 0.438 274 S N 1.107 116.554 115.700 -0.422 0.000 4.087 274 S HA 0.214 4.683 4.470 -0.001 0.000 0.213 274 S C 0.852 175.277 174.600 -0.290 0.000 1.415 274 S CA -0.485 57.589 58.200 -0.210 0.000 0.893 274 S CB 0.121 63.294 63.200 -0.045 0.000 1.529 274 S HN 0.070 nan 8.310 nan 0.000 0.457 275 V N 0.815 120.571 119.914 -0.264 0.000 2.951 275 V HA 0.246 4.365 4.120 -0.001 0.000 0.255 275 V C 1.411 177.552 176.094 0.078 0.000 1.088 275 V CA 1.219 63.442 62.300 -0.129 0.000 1.109 275 V CB -0.517 31.250 31.823 -0.093 0.000 0.724 275 V HN 0.919 nan 8.190 nan 0.000 0.471 276 A N 0.393 123.280 122.820 0.112 0.000 3.082 276 A HA 0.640 4.959 4.320 -0.001 0.000 0.328 276 A C -0.268 177.464 177.584 0.246 0.000 1.089 276 A CA -0.408 51.752 52.037 0.205 0.000 0.802 276 A CB 0.158 19.291 19.000 0.222 0.000 1.138 276 A HN 0.289 nan 8.150 nan 0.000 0.474 277 M N 1.621 121.308 119.600 0.145 0.000 2.217 277 M HA 0.127 4.607 4.480 -0.001 0.000 0.354 277 M C 1.115 177.168 176.300 -0.412 0.000 1.225 277 M CA -0.409 54.870 55.300 -0.034 0.000 1.137 277 M CB 0.842 33.426 32.600 -0.026 0.000 1.576 277 M HN 0.752 nan 8.290 nan 0.000 0.461 278 D N 2.364 122.345 120.400 -0.698 0.000 2.158 278 D HA -0.247 4.393 4.640 -0.001 0.000 0.197 278 D C 1.514 177.400 176.300 -0.691 0.000 0.995 278 D CA 1.639 54.887 54.000 -1.254 0.000 0.846 278 D CB -0.405 39.931 40.800 -0.773 0.000 0.941 278 D HN 0.659 nan 8.370 nan 0.000 0.456 279 K N -0.160 119.920 120.400 -0.534 0.000 2.211 279 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 279 K C 0.715 177.000 176.600 -0.525 0.000 1.047 279 K CA 0.778 56.732 56.287 -0.556 0.000 0.935 279 K CB -0.282 31.771 32.500 -0.745 0.000 0.728 279 K HN 0.255 nan 8.250 nan 0.000 0.452 280 F N 0.316 120.150 119.950 -0.193 0.000 2.837 280 F HA 0.263 4.789 4.527 -0.002 0.000 0.298 280 F C 0.951 176.671 175.800 -0.134 0.000 1.161 280 F CA -0.187 57.731 58.000 -0.137 0.000 1.353 280 F CB 1.074 40.005 39.000 -0.114 0.000 0.951 280 F HN 0.197 nan 8.300 nan 0.000 0.508 281 G N 0.053 108.804 108.800 -0.082 0.000 2.225 281 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.267 281 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.267 281 G C 0.345 175.293 174.900 0.080 0.000 1.024 281 G CA 0.058 45.133 45.100 -0.041 0.000 0.784 281 G HN 0.545 nan 8.290 nan 0.000 0.507 282 F N -1.477 118.512 119.950 0.065 0.000 3.074 282 F HA -0.181 4.345 4.527 -0.001 0.000 0.287 282 F C 0.887 176.721 175.800 0.057 0.000 0.932 282 F CA 1.225 59.255 58.000 0.051 0.000 0.995 282 F CB -1.676 37.337 39.000 0.021 0.000 0.966 282 F HN 0.734 nan 8.300 nan 0.000 0.721 283 S N 0.184 116.003 115.700 0.198 0.000 2.546 283 S HA 0.655 5.124 4.470 -0.001 0.000 0.274 283 S C -0.864 173.801 174.600 0.108 0.000 1.121 283 S CA -0.959 57.323 58.200 0.137 0.000 0.887 283 S CB 1.344 64.604 63.200 0.100 0.000 1.094 283 S HN 0.268 nan 8.310 nan 0.000 0.474 284 L N 6.394 127.664 121.223 0.078 0.000 2.477 284 L HA 0.390 4.729 4.340 -0.001 0.000 0.272 284 L C -1.132 175.697 176.870 -0.069 0.000 1.157 284 L CA -1.090 53.778 54.840 0.046 0.000 0.889 284 L CB 0.391 42.492 42.059 0.070 0.000 1.158 284 L HN 0.584 nan 8.230 nan 0.000 0.473 285 P HA -0.135 nan 4.420 nan 0.000 0.215 285 P C -0.870 176.405 177.300 -0.041 0.000 1.157 285 P CA 1.377 64.288 63.100 -0.314 0.000 0.863 285 P CB -0.053 31.160 31.700 -0.811 0.000 0.787 286 Y N -6.124 114.047 120.300 -0.214 0.000 2.552 286 Y HA 0.466 5.015 4.550 -0.001 0.000 0.337 286 Y C 0.853 176.716 175.900 -0.062 0.000 1.094 286 Y CA -1.190 56.831 58.100 -0.132 0.000 1.028 286 Y CB 0.474 38.836 38.460 -0.163 0.000 1.321 286 Y HN -0.413 nan 8.280 nan 0.000 0.456 287 V N 1.743 121.669 119.914 0.019 0.000 2.688 287 V HA -0.248 3.871 4.120 -0.001 0.000 0.256 287 V C 1.087 177.104 176.094 -0.127 0.000 1.084 287 V CA 2.335 64.623 62.300 -0.020 0.000 1.103 287 V CB -0.488 31.355 31.823 0.033 0.000 0.688 287 V HN 0.909 nan 8.190 nan 0.000 0.480 288 Q N -1.732 117.933 119.800 -0.225 0.000 2.320 288 Q HA 0.115 4.454 4.340 -0.001 0.000 0.201 288 Q C 0.129 175.626 176.000 -0.839 0.000 0.910 288 Q CA -0.108 55.206 55.803 -0.815 0.000 0.946 288 Q CB -0.045 28.257 28.738 -0.728 0.000 1.062 288 Q HN 0.683 nan 8.270 nan 0.000 0.503 289 Y N 0.071 119.722 120.300 -1.082 0.000 2.402 289 Y HA 0.175 4.725 4.550 -0.001 0.000 0.333 289 Y C -0.204 175.275 175.900 -0.701 0.000 1.076 289 Y CA -0.956 56.470 58.100 -1.123 0.000 1.299 289 Y CB 0.258 37.927 38.460 -1.318 0.000 1.197 289 Y HN 0.119 nan 8.280 nan 0.000 0.517 290 F N 4.614 123.887 119.950 -1.129 0.000 2.791 290 F HA 0.488 5.014 4.527 -0.002 0.000 0.316 290 F C 0.593 175.844 175.800 -0.915 0.000 1.134 290 F CA -0.527 56.848 58.000 -1.041 0.000 1.222 290 F CB 0.000 38.734 39.000 -0.444 0.000 1.034 290 F HN 0.597 nan 8.300 nan 0.000 0.516 291 G N -0.420 107.500 108.800 -1.468 0.000 2.502 291 G HA2 0.474 4.434 3.960 -0.001 0.000 0.305 291 G HA3 0.474 4.434 3.960 -0.001 0.000 0.305 291 G C 0.670 175.355 174.900 -0.358 0.000 1.190 291 G CA 0.177 44.787 45.100 -0.817 0.000 0.933 291 G HN 0.813 nan 8.290 nan 0.000 0.503 292 G N -1.525 107.213 108.800 -0.103 0.000 4.794 292 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.275 292 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.275 292 G C -0.162 174.740 174.900 0.004 0.000 1.648 292 G CA 0.401 45.524 45.100 0.038 0.000 1.154 292 G HN 1.679 nan 8.290 nan 0.000 0.680 293 V N 1.907 121.785 119.914 -0.060 0.000 2.577 293 V HA 0.751 4.870 4.120 -0.001 0.000 0.303 293 V C 0.116 176.087 176.094 -0.205 0.000 1.042 293 V CA 0.262 62.506 62.300 -0.094 0.000 0.872 293 V CB 1.481 33.234 31.823 -0.117 0.000 0.998 293 V HN 1.672 nan 8.190 nan 0.000 0.423 294 S N 3.077 118.685 115.700 -0.153 0.000 2.651 294 S HA 0.998 5.467 4.470 -0.001 0.000 0.279 294 S C -0.734 173.910 174.600 0.074 0.000 1.148 294 S CA -0.402 57.674 58.200 -0.207 0.000 0.837 294 S CB 2.463 65.279 63.200 -0.640 0.000 1.138 294 S HN 1.630 nan 8.310 nan 0.000 0.478 295 A N 0.607 123.536 122.820 0.183 0.000 2.455 295 A HA 0.808 5.128 4.320 -0.001 0.000 0.300 295 A C -1.779 176.053 177.584 0.413 0.000 1.040 295 A CA -0.585 51.603 52.037 0.252 0.000 0.697 295 A CB 1.049 20.131 19.000 0.137 0.000 1.265 295 A HN 0.732 nan 8.150 nan 0.000 0.407 296 L N 1.566 123.065 121.223 0.460 0.000 2.431 296 L HA 0.567 4.906 4.340 -0.001 0.000 0.266 296 L C 0.814 177.930 176.870 0.410 0.000 0.978 296 L CA -0.138 54.984 54.840 0.470 0.000 0.822 296 L CB 2.171 44.590 42.059 0.600 0.000 1.310 296 L HN 0.878 nan 8.230 nan 0.000 0.409 297 S N 1.384 117.285 115.700 0.336 0.000 2.589 297 S HA 0.142 4.611 4.470 -0.001 0.000 0.265 297 S C 1.155 176.007 174.600 0.420 0.000 1.342 297 S CA -0.087 58.304 58.200 0.319 0.000 1.005 297 S CB 0.694 64.033 63.200 0.232 0.000 0.909 297 S HN 0.731 nan 8.310 nan 0.000 0.555 298 K N 0.138 120.826 120.400 0.480 0.000 2.032 298 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 298 K C 2.260 179.072 176.600 0.353 0.000 1.048 298 K CA 1.799 58.415 56.287 0.548 0.000 0.927 298 K CB -0.364 32.455 32.500 0.532 0.000 0.712 298 K HN 0.658 nan 8.250 nan 0.000 0.441 299 Q N 1.011 120.964 119.800 0.254 0.000 2.119 299 Q HA -0.143 4.196 4.340 -0.001 0.000 0.201 299 Q C 1.855 177.943 176.000 0.147 0.000 0.972 299 Q CA 1.666 57.574 55.803 0.174 0.000 0.847 299 Q CB -0.009 28.808 28.738 0.131 0.000 0.903 299 Q HN 0.417 nan 8.270 nan 0.000 0.433 300 Q N -1.281 118.626 119.800 0.179 0.000 2.084 300 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 300 Q C 1.748 177.821 176.000 0.123 0.000 0.978 300 Q CA 1.513 57.404 55.803 0.146 0.000 0.844 300 Q CB -0.245 28.608 28.738 0.192 0.000 0.898 300 Q HN 0.417 nan 8.270 nan 0.000 0.426 301 F N 0.476 120.411 119.950 -0.024 0.000 2.146 301 F HA -0.206 4.320 4.527 -0.002 0.000 0.298 301 F C 1.661 177.277 175.800 -0.307 0.000 1.096 301 F CA 0.839 58.699 58.000 -0.234 0.000 1.275 301 F CB 0.010 38.748 39.000 -0.437 0.000 1.008 301 F HN 0.036 nan 8.300 nan 0.000 0.480 302 L N 0.323 121.517 121.223 -0.048 0.000 2.083 302 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 302 L C 2.837 179.630 176.870 -0.128 0.000 1.083 302 L CA 2.046 56.827 54.840 -0.097 0.000 0.752 302 L CB -1.667 40.433 42.059 0.069 0.000 0.899 302 L HN 0.367 nan 8.230 nan 0.000 0.433 303 S N -0.402 115.256 115.700 -0.071 0.000 2.469 303 S HA -0.119 4.350 4.470 -0.001 0.000 0.238 303 S C 1.546 176.083 174.600 -0.105 0.000 0.998 303 S CA 1.080 59.242 58.200 -0.062 0.000 0.957 303 S CB -0.731 62.457 63.200 -0.020 0.000 0.764 303 S HN 0.586 nan 8.310 nan 0.000 0.514 304 I N -1.780 118.677 120.570 -0.188 0.000 3.941 304 I HA 0.397 4.566 4.170 -0.001 0.000 0.335 304 I C 0.599 176.566 176.117 -0.250 0.000 1.402 304 I CA -0.181 61.006 61.300 -0.188 0.000 1.112 304 I CB -0.880 37.009 38.000 -0.186 0.000 1.043 304 I HN 0.351 nan 8.210 nan 0.000 0.395 305 N N 1.940 120.467 118.700 -0.289 0.000 2.747 305 N HA -0.181 4.558 4.740 -0.001 0.000 0.249 305 N C 0.818 176.042 175.510 -0.477 0.000 1.107 305 N CA 0.216 53.095 53.050 -0.284 0.000 0.707 305 N CB -0.985 37.405 38.487 -0.162 0.000 1.054 305 N HN 0.925 nan 8.380 nan 0.000 0.555 306 G N -0.642 107.603 108.800 -0.925 0.000 2.569 306 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.259 306 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.259 306 G C -0.377 174.040 174.900 -0.806 0.000 1.263 306 G CA 0.346 44.444 45.100 -1.671 0.000 0.928 306 G HN 0.276 nan 8.290 nan 0.000 0.572 307 F N 2.599 122.175 119.950 -0.624 0.000 2.497 307 F HA 0.633 5.160 4.527 -0.001 0.000 0.331 307 F C -1.317 174.340 175.800 -0.239 0.000 1.060 307 F CA -2.309 55.469 58.000 -0.369 0.000 0.989 307 F CB 1.063 39.876 39.000 -0.312 0.000 1.245 307 F HN 0.352 nan 8.300 nan 0.000 0.486 308 P HA 0.103 nan 4.420 nan 0.000 0.272 308 P C -0.407 176.897 177.300 0.007 0.000 1.223 308 P CA -0.030 63.097 63.100 0.045 0.000 0.784 308 P CB 1.142 32.944 31.700 0.171 0.000 0.923 309 N N 1.443 120.136 118.700 -0.012 0.000 2.250 309 N HA 0.037 4.776 4.740 -0.001 0.000 0.190 309 N C 0.662 176.051 175.510 -0.202 0.000 1.116 309 N CA 0.301 53.282 53.050 -0.116 0.000 0.881 309 N CB -0.052 38.406 38.487 -0.047 0.000 1.006 309 N HN 0.505 nan 8.380 nan 0.000 0.491 310 N N -0.129 118.543 118.700 -0.048 0.000 2.314 310 N HA 0.035 4.775 4.740 -0.001 0.000 0.200 310 N C -0.767 174.656 175.510 -0.145 0.000 1.135 310 N CA -0.030 52.999 53.050 -0.035 0.000 0.835 310 N CB 0.204 38.699 38.487 0.013 0.000 0.989 310 N HN 0.100 nan 8.380 nan 0.000 0.478 311 Y N 0.264 120.405 120.300 -0.265 0.000 2.504 311 Y HA 0.232 4.781 4.550 -0.002 0.000 0.339 311 Y C -0.647 175.096 175.900 -0.262 0.000 0.974 311 Y CA -0.897 57.102 58.100 -0.168 0.000 1.232 311 Y CB 0.019 38.380 38.460 -0.165 0.000 1.108 311 Y HN 0.001 nan 8.280 nan 0.000 0.509 312 W N 2.388 123.733 121.300 0.075 0.000 2.469 312 W HA 0.612 5.271 4.660 -0.002 0.000 0.320 312 W C 0.530 177.125 176.519 0.125 0.000 1.086 312 W CA -0.090 57.305 57.345 0.083 0.000 1.211 312 W CB 1.514 31.001 29.460 0.046 0.000 1.298 312 W HN 0.852 nan 8.180 nan 0.000 0.525 313 G N 1.589 110.631 108.800 0.403 0.000 2.760 313 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.246 313 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.246 313 G C -1.402 173.716 174.900 0.363 0.000 1.359 313 G CA -0.914 44.404 45.100 0.365 0.000 0.861 313 G HN 0.773 nan 8.290 nan 0.000 0.541 314 W N 1.208 122.601 121.300 0.155 0.000 2.261 314 W HA 0.544 5.203 4.660 -0.001 0.000 0.323 314 W C 0.800 177.372 176.519 0.087 0.000 1.243 314 W CA 1.582 59.001 57.345 0.123 0.000 1.210 314 W CB 0.797 30.316 29.460 0.098 0.000 1.149 314 W HN 2.384 nan 8.180 nan 0.000 0.562 315 G N 2.762 111.121 108.800 -0.735 0.000 2.712 315 G HA2 0.360 4.319 3.960 -0.001 0.000 0.686 315 G HA3 0.360 4.319 3.960 -0.001 0.000 0.686 315 G C 0.522 175.196 174.900 -0.378 0.000 1.321 315 G CA 0.042 44.594 45.100 -0.913 0.000 0.813 315 G HN 2.115 nan 8.290 nan 0.000 0.599 316 G N 0.110 108.672 108.800 -0.397 0.000 2.363 316 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.238 316 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.238 316 G C 1.450 176.037 174.900 -0.520 0.000 1.062 316 G CA 1.499 46.448 45.100 -0.251 0.000 0.629 316 G HN 2.256 nan 8.290 nan 0.000 0.514 317 E N 1.429 121.210 120.200 -0.699 0.000 2.153 317 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 317 E C 1.515 177.726 176.600 -0.648 0.000 0.988 317 E CA 1.871 57.682 56.400 -0.983 0.000 0.811 317 E CB -0.545 28.758 29.700 -0.663 0.000 0.746 317 E HN 0.473 nan 8.360 nan 0.000 0.466 318 D N 1.417 121.544 120.400 -0.455 0.000 2.183 318 D HA -0.100 4.539 4.640 -0.001 0.000 0.203 318 D C 1.470 177.646 176.300 -0.207 0.000 0.969 318 D CA 1.035 54.833 54.000 -0.337 0.000 0.842 318 D CB -0.186 40.425 40.800 -0.316 0.000 0.957 318 D HN 0.274 nan 8.370 nan 0.000 0.484 319 D N 0.693 120.995 120.400 -0.165 0.000 2.144 319 D HA -0.138 4.501 4.640 -0.001 0.000 0.200 319 D C 1.674 177.939 176.300 -0.058 0.000 0.978 319 D CA 0.636 54.610 54.000 -0.043 0.000 0.833 319 D CB -0.080 40.729 40.800 0.016 0.000 0.961 319 D HN 0.296 nan 8.370 nan 0.000 0.470 320 D N 0.942 121.215 120.400 -0.211 0.000 2.097 320 D HA -0.115 4.524 4.640 -0.001 0.000 0.195 320 D C 2.341 178.542 176.300 -0.165 0.000 0.989 320 D CA 0.526 54.422 54.000 -0.175 0.000 0.827 320 D CB 0.085 40.632 40.800 -0.423 0.000 0.966 320 D HN 0.173 nan 8.370 nan 0.000 0.456 321 I N 0.179 120.584 120.570 -0.275 0.000 2.208 321 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 321 I C 2.510 178.461 176.117 -0.275 0.000 1.097 321 I CA 1.016 62.147 61.300 -0.282 0.000 1.363 321 I CB -0.499 37.233 38.000 -0.446 0.000 1.051 321 I HN 0.110 nan 8.210 nan 0.000 0.413 322 Y N 2.305 122.382 120.300 -0.372 0.000 2.165 322 Y HA -0.321 4.229 4.550 -0.001 0.000 0.286 322 Y C 2.388 178.079 175.900 -0.349 0.000 1.155 322 Y CA 1.854 59.695 58.100 -0.432 0.000 1.164 322 Y CB -0.316 37.973 38.460 -0.286 0.000 0.978 322 Y HN 0.196 nan 8.280 nan 0.000 0.513 323 N N 0.445 119.061 118.700 -0.140 0.000 2.120 323 N HA -0.165 4.574 4.740 -0.001 0.000 0.188 323 N C 1.872 177.179 175.510 -0.338 0.000 1.024 323 N CA 1.740 54.612 53.050 -0.296 0.000 0.852 323 N CB -0.424 38.045 38.487 -0.029 0.000 1.003 323 N HN 0.438 nan 8.380 nan 0.000 0.424 324 R N 0.658 121.084 120.500 -0.124 0.000 2.080 324 R HA -0.054 4.285 4.340 -0.001 0.000 0.236 324 R C 2.324 178.534 176.300 -0.150 0.000 1.137 324 R CA 1.008 57.088 56.100 -0.034 0.000 0.943 324 R CB -0.658 29.605 30.300 -0.062 0.000 0.846 324 R HN 0.237 nan 8.270 nan 0.000 0.431 325 L N 0.296 121.335 121.223 -0.308 0.000 1.990 325 L HA -0.227 4.112 4.340 -0.001 0.000 0.213 325 L C 2.784 179.441 176.870 -0.355 0.000 1.072 325 L CA 1.563 56.195 54.840 -0.346 0.000 0.755 325 L CB -0.834 40.902 42.059 -0.538 0.000 0.889 325 L HN 0.278 nan 8.230 nan 0.000 0.432 326 A N -0.109 122.385 122.820 -0.544 0.000 1.902 326 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 326 A C 2.079 179.465 177.584 -0.330 0.000 1.181 326 A CA 1.466 53.189 52.037 -0.523 0.000 0.623 326 A CB -0.928 17.631 19.000 -0.735 0.000 0.818 326 A HN 0.382 nan 8.150 nan 0.000 0.443 327 F N -0.916 118.940 119.950 -0.157 0.000 2.546 327 F HA -0.028 4.498 4.527 -0.002 0.000 0.298 327 F C 1.990 177.735 175.800 -0.092 0.000 1.120 327 F CA 0.319 58.258 58.000 -0.102 0.000 1.456 327 F CB 0.239 39.190 39.000 -0.082 0.000 1.088 327 F HN 0.034 nan 8.300 nan 0.000 0.572 328 R N 0.219 120.742 120.500 0.038 0.000 2.507 328 R HA 0.239 4.578 4.340 -0.001 0.000 0.298 328 R C 1.270 177.556 176.300 -0.024 0.000 0.999 328 R CA 0.468 56.570 56.100 0.004 0.000 1.082 328 R CB -0.118 30.169 30.300 -0.023 0.000 1.246 328 R HN 0.288 nan 8.270 nan 0.000 0.553 329 G N 1.180 109.955 108.800 -0.042 0.000 2.162 329 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.260 329 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.260 329 G C 0.261 175.121 174.900 -0.067 0.000 0.976 329 G CA 0.462 45.533 45.100 -0.048 0.000 0.655 329 G HN 0.246 nan 8.290 nan 0.000 0.533 330 M N 0.834 120.372 119.600 -0.103 0.000 2.444 330 M HA 0.583 5.063 4.480 -0.001 0.000 0.319 330 M C 0.953 177.160 176.300 -0.155 0.000 1.183 330 M CA -0.015 55.225 55.300 -0.099 0.000 1.032 330 M CB 1.715 34.260 32.600 -0.092 0.000 1.569 330 M HN 0.437 nan 8.290 nan 0.000 0.468 331 S N 0.323 115.959 115.700 -0.106 0.000 2.801 331 S HA 0.796 5.265 4.470 -0.001 0.000 0.312 331 S C -0.662 173.889 174.600 -0.081 0.000 1.112 331 S CA -0.911 57.221 58.200 -0.112 0.000 0.943 331 S CB 1.392 64.564 63.200 -0.046 0.000 1.269 331 S HN 0.467 nan 8.310 nan 0.000 0.558 332 V N 1.556 121.459 119.914 -0.019 0.000 2.459 332 V HA 0.661 4.780 4.120 -0.001 0.000 0.295 332 V C 0.014 176.160 176.094 0.086 0.000 1.029 332 V CA -0.554 61.788 62.300 0.071 0.000 0.874 332 V CB 1.439 33.352 31.823 0.151 0.000 0.985 332 V HN 0.962 nan 8.190 nan 0.000 0.438 333 S N 6.077 121.831 115.700 0.090 0.000 2.489 333 S HA 0.753 5.223 4.470 -0.001 0.000 0.291 333 S C -0.448 174.129 174.600 -0.039 0.000 1.151 333 S CA -0.652 57.545 58.200 -0.005 0.000 1.082 333 S CB 0.641 63.804 63.200 -0.061 0.000 1.019 333 S HN 0.742 nan 8.310 nan 0.000 0.492 334 R N 2.834 123.284 120.500 -0.084 0.000 2.698 334 R HA 0.531 4.870 4.340 -0.001 0.000 0.275 334 R C -2.646 173.572 176.300 -0.136 0.000 1.001 334 R CA -1.791 54.255 56.100 -0.089 0.000 0.896 334 R CB 1.796 32.104 30.300 0.013 0.000 1.218 334 R HN 0.532 nan 8.270 nan 0.000 0.462 335 P HA 0.045 nan 4.420 nan 0.000 0.276 335 P C -0.992 176.278 177.300 -0.049 0.000 1.261 335 P CA -0.554 62.486 63.100 -0.099 0.000 0.800 335 P CB 0.526 32.185 31.700 -0.068 0.000 1.066 336 N N -0.485 118.198 118.700 -0.029 0.000 2.444 336 N HA 0.032 4.771 4.740 -0.001 0.000 0.255 336 N C 1.042 176.547 175.510 -0.008 0.000 1.255 336 N CA -0.253 52.788 53.050 -0.016 0.000 0.933 336 N CB 0.763 39.240 38.487 -0.016 0.000 1.143 336 N HN 0.400 nan 8.380 nan 0.000 0.453 337 A N 1.696 124.519 122.820 0.004 0.000 2.032 337 A HA -0.111 4.208 4.320 -0.001 0.000 0.221 337 A C 2.119 179.706 177.584 0.005 0.000 1.165 337 A CA 1.325 53.374 52.037 0.021 0.000 0.645 337 A CB -0.620 18.401 19.000 0.035 0.000 0.807 337 A HN 0.547 nan 8.150 nan 0.000 0.453 338 V N 0.427 120.330 119.914 -0.020 0.000 2.346 338 V HA -0.205 3.914 4.120 -0.001 0.000 0.244 338 V C 2.402 178.470 176.094 -0.044 0.000 1.037 338 V CA 1.858 64.129 62.300 -0.049 0.000 1.029 338 V CB -0.662 31.127 31.823 -0.056 0.000 0.663 338 V HN 0.786 nan 8.190 nan 0.000 0.454 339 I N -0.830 119.726 120.570 -0.023 0.000 3.111 339 I HA 0.166 4.336 4.170 -0.001 0.000 0.272 339 I C 1.888 178.017 176.117 0.020 0.000 1.268 339 I CA 1.379 62.681 61.300 0.003 0.000 1.467 339 I CB -0.636 37.380 38.000 0.027 0.000 1.087 339 I HN 0.181 nan 8.210 nan 0.000 0.467 340 G N 1.333 110.140 108.800 0.011 0.000 3.088 340 G HA2 0.111 4.070 3.960 -0.001 0.000 0.212 340 G HA3 0.111 4.070 3.960 -0.001 0.000 0.212 340 G C 0.446 175.379 174.900 0.054 0.000 1.173 340 G CA -0.452 44.659 45.100 0.018 0.000 0.779 340 G HN 0.305 nan 8.290 nan 0.000 0.540 341 K N 1.051 121.487 120.400 0.060 0.000 2.489 341 K HA 0.336 4.656 4.320 -0.001 0.000 0.278 341 K C -0.356 176.339 176.600 0.160 0.000 1.000 341 K CA 0.602 56.978 56.287 0.147 0.000 1.012 341 K CB 0.584 33.068 32.500 -0.028 0.000 0.903 341 K HN 0.020 nan 8.250 nan 0.000 0.485 342 T N 2.631 117.328 114.554 0.239 0.000 2.916 342 T HA 0.356 4.705 4.350 -0.001 0.000 0.305 342 T C -0.698 174.088 174.700 0.144 0.000 1.119 342 T CA -0.929 61.262 62.100 0.152 0.000 1.008 342 T CB 1.487 70.422 68.868 0.111 0.000 1.129 342 T HN 0.405 nan 8.240 nan 0.000 0.480 343 R N 1.651 122.218 120.500 0.112 0.000 2.589 343 R HA 0.599 4.938 4.340 -0.001 0.000 0.293 343 R C -0.728 175.630 176.300 0.097 0.000 0.963 343 R CA -0.763 55.402 56.100 0.108 0.000 0.905 343 R CB 2.144 32.542 30.300 0.164 0.000 1.144 343 R HN 0.519 nan 8.270 nan 0.000 0.459 344 M N 4.135 123.735 119.600 0.001 0.000 2.227 344 M HA 0.385 4.864 4.480 -0.001 0.000 0.335 344 M C -0.681 175.499 176.300 -0.200 0.000 1.053 344 M CA -0.698 54.552 55.300 -0.083 0.000 0.973 344 M CB 1.143 33.678 32.600 -0.108 0.000 1.623 344 M HN 0.551 nan 8.290 nan 0.000 0.434 345 I N 5.594 125.849 120.570 -0.525 0.000 2.662 345 I HA 0.024 4.193 4.170 -0.001 0.000 0.285 345 I C 0.444 176.351 176.117 -0.350 0.000 1.161 345 I CA -0.244 60.547 61.300 -0.848 0.000 1.415 345 I CB -0.053 37.177 38.000 -1.284 0.000 1.385 345 I HN 0.574 nan 8.210 nan 0.000 0.552 346 R N 5.474 125.847 120.500 -0.212 0.000 2.537 346 R HA 0.267 4.606 4.340 -0.001 0.000 0.280 346 R C -0.421 175.859 176.300 -0.034 0.000 1.058 346 R CA -0.167 55.841 56.100 -0.153 0.000 1.057 346 R CB 0.071 30.304 30.300 -0.111 0.000 0.973 346 R HN 0.769 nan 8.270 nan 0.000 0.438 347 H N -2.974 116.066 119.070 -0.051 0.000 3.014 347 H HA 0.456 5.011 4.556 -0.001 0.000 0.337 347 H C -0.934 174.372 175.328 -0.036 0.000 1.320 347 H CA -0.954 55.095 56.048 0.002 0.000 1.128 347 H CB 0.589 30.417 29.762 0.110 0.000 1.862 347 H HN 0.513 nan 8.280 nan 0.000 0.536 348 S N 0.670 116.432 115.700 0.103 0.000 2.672 348 S HA 0.443 4.912 4.470 -0.001 0.000 0.276 348 S C 0.318 174.992 174.600 0.124 0.000 1.207 348 S CA -1.081 57.131 58.200 0.021 0.000 1.002 348 S CB 1.461 64.657 63.200 -0.006 0.000 0.998 348 S HN 0.842 nan 8.310 nan 0.000 0.542 349 R N 1.372 121.874 120.500 0.003 0.000 2.570 349 R HA 0.112 4.451 4.340 -0.001 0.000 0.277 349 R C -0.647 175.640 176.300 -0.022 0.000 1.039 349 R CA 0.396 56.484 56.100 -0.019 0.000 1.065 349 R CB -0.516 29.707 30.300 -0.129 0.000 0.964 349 R HN 0.699 nan 8.270 nan 0.000 0.428 350 D N 3.285 123.656 120.400 -0.047 0.000 2.341 350 D HA 0.040 4.680 4.640 -0.001 0.000 0.245 350 D C -0.155 176.116 176.300 -0.049 0.000 1.106 350 D CA -0.131 53.816 54.000 -0.087 0.000 0.905 350 D CB 0.919 41.608 40.800 -0.186 0.000 1.202 350 D HN 0.293 nan 8.370 nan 0.000 0.426 351 K N 1.206 121.583 120.400 -0.038 0.000 2.382 351 K HA -0.061 4.258 4.320 -0.001 0.000 0.275 351 K C 0.265 176.878 176.600 0.021 0.000 1.009 351 K CA 0.019 56.303 56.287 -0.006 0.000 0.970 351 K CB 0.335 32.832 32.500 -0.006 0.000 0.934 351 K HN 0.218 nan 8.250 nan 0.000 0.479 352 K N 0.872 121.305 120.400 0.056 0.000 3.467 352 K HA -0.216 4.104 4.320 -0.001 0.000 0.309 352 K C -0.558 176.147 176.600 0.175 0.000 1.350 352 K CA 1.161 57.514 56.287 0.110 0.000 0.934 352 K CB -2.014 30.558 32.500 0.121 0.000 1.312 352 K HN 0.739 nan 8.250 nan 0.000 0.461 353 N N 1.172 119.955 118.700 0.138 0.000 2.517 353 N HA 0.088 4.827 4.740 -0.001 0.000 0.285 353 N C -0.911 174.716 175.510 0.196 0.000 1.528 353 N CA -0.181 52.997 53.050 0.213 0.000 0.892 353 N CB 0.625 39.190 38.487 0.130 0.000 1.356 353 N HN 0.097 nan 8.380 nan 0.000 0.495 354 E N 0.551 120.839 120.200 0.146 0.000 2.404 354 E HA 0.190 4.539 4.350 -0.001 0.000 0.261 354 E C -2.271 174.442 176.600 0.189 0.000 1.074 354 E CA -1.337 55.123 56.400 0.100 0.000 0.917 354 E CB 0.122 29.864 29.700 0.069 0.000 0.965 354 E HN 0.242 nan 8.360 nan 0.000 0.433 355 P HA -0.111 nan 4.420 nan 0.000 0.261 355 P C -0.639 176.807 177.300 0.243 0.000 1.173 355 P CA 0.207 63.493 63.100 0.309 0.000 0.760 355 P CB 0.325 32.120 31.700 0.159 0.000 0.783 356 N N 5.341 124.199 118.700 0.263 0.000 2.420 356 N HA 0.067 4.806 4.740 -0.001 0.000 0.262 356 N C -1.648 173.917 175.510 0.091 0.000 1.144 356 N CA -1.990 51.156 53.050 0.161 0.000 0.952 356 N CB 0.175 38.753 38.487 0.153 0.000 1.081 356 N HN 0.177 nan 8.380 nan 0.000 0.480 357 P HA -0.089 nan 4.420 nan 0.000 0.222 357 P C 0.211 177.547 177.300 0.060 0.000 1.147 357 P CA 1.313 64.460 63.100 0.077 0.000 0.790 357 P CB 0.261 32.003 31.700 0.071 0.000 0.780 358 Q N -0.826 118.993 119.800 0.031 0.000 2.320 358 Q HA 0.079 4.418 4.340 -0.001 0.000 0.201 358 Q C 1.973 177.956 176.000 -0.028 0.000 0.910 358 Q CA -0.147 55.664 55.803 0.015 0.000 0.946 358 Q CB -0.174 28.557 28.738 -0.011 0.000 1.062 358 Q HN 0.397 nan 8.270 nan 0.000 0.503 359 R N 0.264 120.706 120.500 -0.095 0.000 2.091 359 R HA -0.134 4.205 4.340 -0.001 0.000 0.238 359 R C 1.309 177.518 176.300 -0.152 0.000 1.136 359 R CA 1.560 57.567 56.100 -0.154 0.000 0.959 359 R CB -0.693 29.438 30.300 -0.282 0.000 0.856 359 R HN 0.175 nan 8.270 nan 0.000 0.437 360 F N 1.708 121.723 119.950 0.107 0.000 2.293 360 F HA -0.072 4.454 4.527 -0.002 0.000 0.300 360 F C 2.010 177.853 175.800 0.072 0.000 1.086 360 F CA 0.761 58.808 58.000 0.079 0.000 1.375 360 F CB -0.060 38.972 39.000 0.054 0.000 1.045 360 F HN 0.030 nan 8.300 nan 0.000 0.516 361 D N 0.197 120.728 120.400 0.218 0.000 2.103 361 D HA -0.081 4.558 4.640 -0.001 0.000 0.199 361 D C 2.297 178.725 176.300 0.214 0.000 0.978 361 D CA 0.934 55.051 54.000 0.194 0.000 0.829 361 D CB -0.297 40.598 40.800 0.159 0.000 0.981 361 D HN 0.206 nan 8.370 nan 0.000 0.464 362 R N 0.395 120.976 120.500 0.134 0.000 2.091 362 R HA -0.081 4.258 4.340 -0.001 0.000 0.238 362 R C 2.525 178.968 176.300 0.237 0.000 1.136 362 R CA 0.807 56.972 56.100 0.109 0.000 0.959 362 R CB -0.372 29.785 30.300 -0.237 0.000 0.856 362 R HN 0.243 nan 8.270 nan 0.000 0.437 363 I N 0.581 121.304 120.570 0.255 0.000 2.567 363 I HA -0.213 3.956 4.170 -0.001 0.000 0.257 363 I C 2.254 178.455 176.117 0.140 0.000 1.184 363 I CA 0.927 62.365 61.300 0.229 0.000 1.451 363 I CB -0.205 37.914 38.000 0.199 0.000 1.089 363 I HN 0.196 nan 8.210 nan 0.000 0.441 364 A N -0.646 122.201 122.820 0.045 0.000 2.206 364 A HA -0.104 4.215 4.320 -0.001 0.000 0.211 364 A C 1.428 178.802 177.584 -0.351 0.000 1.158 364 A CA 1.029 52.975 52.037 -0.153 0.000 0.761 364 A CB -0.760 18.077 19.000 -0.272 0.000 0.801 364 A HN 0.518 nan 8.150 nan 0.000 0.473 365 H N -2.224 116.914 119.070 0.113 0.000 2.784 365 H HA 0.128 4.683 4.556 -0.002 0.000 0.273 365 H C 1.631 176.996 175.328 0.062 0.000 1.112 365 H CA 0.535 56.623 56.048 0.066 0.000 1.162 365 H CB 0.389 30.171 29.762 0.034 0.000 1.586 365 H HN 0.316 nan 8.280 nan 0.000 0.548 366 T N 0.553 115.229 114.554 0.203 0.000 2.685 366 T HA -0.288 4.061 4.350 -0.001 0.000 0.268 366 T C 1.949 176.687 174.700 0.063 0.000 1.034 366 T CA 1.767 63.988 62.100 0.203 0.000 1.149 366 T CB 0.034 69.085 68.868 0.305 0.000 0.860 366 T HN 0.400 nan 8.240 nan 0.000 0.449 367 K N 0.744 121.037 120.400 -0.179 0.000 2.103 367 K HA -0.197 4.122 4.320 -0.001 0.000 0.207 367 K C 2.157 178.580 176.600 -0.295 0.000 1.048 367 K CA 1.690 57.563 56.287 -0.688 0.000 0.930 367 K CB 0.009 31.745 32.500 -1.274 0.000 0.716 367 K HN 0.517 nan 8.250 nan 0.000 0.444 368 E N -0.658 119.461 120.200 -0.135 0.000 2.030 368 E HA -0.106 4.243 4.350 -0.001 0.000 0.189 368 E C 2.000 178.579 176.600 -0.035 0.000 0.974 368 E CA 1.626 57.985 56.400 -0.069 0.000 0.807 368 E CB -0.266 29.424 29.700 -0.016 0.000 0.771 368 E HN 0.427 nan 8.360 nan 0.000 0.451 369 T N 0.620 115.180 114.554 0.011 0.000 2.929 369 T HA -0.175 4.174 4.350 -0.001 0.000 0.271 369 T C 2.050 176.760 174.700 0.016 0.000 1.085 369 T CA 1.336 63.448 62.100 0.021 0.000 1.125 369 T CB -0.474 68.428 68.868 0.057 0.000 0.874 369 T HN 0.263 nan 8.240 nan 0.000 0.494 370 M N 0.360 119.966 119.600 0.009 0.000 2.460 370 M HA 0.167 4.646 4.480 -0.001 0.000 0.263 370 M C 1.865 178.145 176.300 -0.032 0.000 1.071 370 M CA 1.366 56.664 55.300 -0.004 0.000 1.096 370 M CB -0.886 31.715 32.600 0.003 0.000 1.408 370 M HN 0.175 nan 8.290 nan 0.000 0.463 371 L N 0.811 122.012 121.223 -0.037 0.000 2.156 371 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 371 L C 2.440 179.292 176.870 -0.030 0.000 1.095 371 L CA 1.304 56.120 54.840 -0.041 0.000 0.770 371 L CB -0.484 41.548 42.059 -0.045 0.000 0.914 371 L HN 0.595 nan 8.230 nan 0.000 0.439 372 S N -3.338 112.350 115.700 -0.020 0.000 2.559 372 S HA 0.101 4.570 4.470 -0.001 0.000 0.226 372 S C 0.089 174.688 174.600 -0.001 0.000 1.000 372 S CA -0.493 57.700 58.200 -0.011 0.000 0.948 372 S CB 0.191 63.386 63.200 -0.009 0.000 0.870 372 S HN 0.246 nan 8.310 nan 0.000 0.497 373 D N 0.074 120.473 120.400 -0.002 0.000 2.542 373 D HA 0.671 5.310 4.640 -0.001 0.000 0.252 373 D C 0.153 176.446 176.300 -0.013 0.000 1.222 373 D CA 0.314 54.319 54.000 0.009 0.000 0.895 373 D CB 1.102 41.921 40.800 0.032 0.000 1.207 373 D HN 0.357 nan 8.370 nan 0.000 0.558 374 G N 2.173 110.959 108.800 -0.024 0.000 2.455 374 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.223 374 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.223 374 G C 0.562 175.427 174.900 -0.058 0.000 1.226 374 G CA -0.348 44.709 45.100 -0.071 0.000 0.948 374 G HN 0.393 nan 8.290 nan 0.000 0.478 375 L N 1.221 122.379 121.223 -0.109 0.000 2.081 375 L HA -0.117 4.222 4.340 -0.001 0.000 0.212 375 L C 2.661 179.540 176.870 0.014 0.000 1.080 375 L CA 2.152 56.972 54.840 -0.033 0.000 0.754 375 L CB -0.488 41.534 42.059 -0.061 0.000 0.893 375 L HN 0.697 nan 8.230 nan 0.000 0.433 376 N N -0.921 117.772 118.700 -0.011 0.000 2.571 376 N HA -0.125 4.614 4.740 -0.001 0.000 0.189 376 N C 1.103 176.624 175.510 0.019 0.000 1.154 376 N CA 1.131 54.185 53.050 0.007 0.000 0.907 376 N CB -0.209 38.273 38.487 -0.008 0.000 0.977 376 N HN 0.379 nan 8.380 nan 0.000 0.449 377 S N -1.801 113.915 115.700 0.026 0.000 2.787 377 S HA 0.225 4.695 4.470 -0.001 0.000 0.255 377 S C 0.067 174.706 174.600 0.065 0.000 1.051 377 S CA -0.788 57.436 58.200 0.039 0.000 1.124 377 S CB -0.328 62.891 63.200 0.031 0.000 1.104 377 S HN 0.140 nan 8.310 nan 0.000 0.623 378 L N 4.409 125.682 121.223 0.082 0.000 2.477 378 L HA 0.535 4.874 4.340 -0.001 0.000 0.272 378 L C -0.158 176.823 176.870 0.184 0.000 1.157 378 L CA 1.117 56.041 54.840 0.140 0.000 0.889 378 L CB 0.304 42.467 42.059 0.173 0.000 1.158 378 L HN 0.470 nan 8.230 nan 0.000 0.473 379 T N 2.768 117.449 114.554 0.213 0.000 2.912 379 T HA 0.782 5.131 4.350 -0.001 0.000 0.299 379 T C -0.821 174.053 174.700 0.289 0.000 1.052 379 T CA -0.490 61.708 62.100 0.163 0.000 0.996 379 T CB 1.540 70.460 68.868 0.087 0.000 1.070 379 T HN 0.747 nan 8.240 nan 0.000 0.465 380 Y N -0.578 119.757 120.300 0.059 0.000 2.774 380 Y HA 0.698 5.247 4.550 -0.001 0.000 0.346 380 Y C -2.068 173.866 175.900 0.057 0.000 1.222 380 Y CA -1.699 56.439 58.100 0.063 0.000 1.088 380 Y CB 1.245 39.742 38.460 0.061 0.000 1.354 380 Y HN 0.741 nan 8.280 nan 0.000 0.455 381 M N 2.583 122.287 119.600 0.173 0.000 2.326 381 M HA 0.568 5.047 4.480 -0.001 0.000 0.306 381 M C -1.463 174.958 176.300 0.202 0.000 1.054 381 M CA -1.178 54.166 55.300 0.073 0.000 0.922 381 M CB 2.482 35.116 32.600 0.056 0.000 1.632 381 M HN 0.507 nan 8.290 nan 0.000 0.436 382 V N 4.652 124.665 119.914 0.166 0.000 2.455 382 V HA 0.154 4.273 4.120 -0.001 0.000 0.273 382 V C 0.946 177.110 176.094 0.116 0.000 1.045 382 V CA -0.011 62.400 62.300 0.185 0.000 0.976 382 V CB 0.789 32.718 31.823 0.177 0.000 0.993 382 V HN 0.853 nan 8.190 nan 0.000 0.475 383 L N 3.110 124.401 121.223 0.114 0.000 2.463 383 L HA 0.432 4.771 4.340 -0.001 0.000 0.219 383 L C 0.835 177.749 176.870 0.073 0.000 1.088 383 L CA 0.562 55.454 54.840 0.086 0.000 0.849 383 L CB 0.244 42.357 42.059 0.090 0.000 1.012 383 L HN 0.736 nan 8.230 nan 0.000 0.468 384 E N -0.127 120.121 120.200 0.080 0.000 2.400 384 E HA 0.374 4.723 4.350 -0.001 0.000 0.285 384 E C -1.917 174.720 176.600 0.061 0.000 1.005 384 E CA -0.378 56.058 56.400 0.060 0.000 0.816 384 E CB 2.734 32.467 29.700 0.055 0.000 1.220 384 E HN -0.238 nan 8.360 nan 0.000 0.426 385 V N 3.363 123.298 119.914 0.034 0.000 2.531 385 V HA 0.406 4.525 4.120 -0.001 0.000 0.301 385 V C -0.788 175.283 176.094 -0.039 0.000 1.034 385 V CA -0.623 61.693 62.300 0.028 0.000 0.865 385 V CB 1.763 33.612 31.823 0.043 0.000 0.995 385 V HN 0.623 nan 8.190 nan 0.000 0.424 386 Q N 4.376 124.131 119.800 -0.075 0.000 2.330 386 Q HA 0.590 4.929 4.340 -0.001 0.000 0.269 386 Q C -1.003 174.818 176.000 -0.298 0.000 1.022 386 Q CA -0.918 54.737 55.803 -0.248 0.000 0.796 386 Q CB 2.675 31.212 28.738 -0.334 0.000 1.271 386 Q HN 0.485 nan 8.270 nan 0.000 0.450 387 R N 2.589 122.875 120.500 -0.356 0.000 2.265 387 R HA 0.403 4.742 4.340 -0.001 0.000 0.328 387 R C -1.129 174.936 176.300 -0.393 0.000 0.969 387 R CA -0.299 55.635 56.100 -0.277 0.000 0.832 387 R CB 0.519 30.720 30.300 -0.165 0.000 1.139 387 R HN 0.614 nan 8.270 nan 0.000 0.457 388 Y N 2.523 122.633 120.300 -0.317 0.000 2.567 388 Y HA 0.290 4.839 4.550 -0.001 0.000 0.333 388 Y C -1.086 174.651 175.900 -0.271 0.000 1.106 388 Y CA -2.281 55.598 58.100 -0.368 0.000 1.157 388 Y CB 1.720 39.742 38.460 -0.730 0.000 1.277 388 Y HN 0.340 nan 8.280 nan 0.000 0.490 389 P HA -0.135 nan 4.420 nan 0.000 0.218 389 P C 0.820 178.099 177.300 -0.034 0.000 1.148 389 P CA 1.678 64.760 63.100 -0.030 0.000 0.822 389 P CB 0.439 32.126 31.700 -0.022 0.000 0.784 390 L N -2.880 118.342 121.223 -0.002 0.000 2.554 390 L HA 0.171 4.510 4.340 -0.001 0.000 0.225 390 L C 0.563 177.701 176.870 0.446 0.000 1.104 390 L CA -0.124 54.820 54.840 0.172 0.000 0.866 390 L CB -0.160 42.075 42.059 0.293 0.000 1.047 390 L HN 0.057 nan 8.230 nan 0.000 0.468 391 Y N -4.603 115.791 120.300 0.157 0.000 2.732 391 Y HA 0.425 4.974 4.550 -0.001 0.000 0.342 391 Y C -0.923 174.997 175.900 0.034 0.000 1.203 391 Y CA -1.373 56.776 58.100 0.082 0.000 1.092 391 Y CB 0.547 39.048 38.460 0.069 0.000 1.345 391 Y HN -0.363 nan 8.280 nan 0.000 0.458 392 T N 2.784 117.355 114.554 0.028 0.000 2.767 392 T HA 0.397 4.746 4.350 -0.001 0.000 0.284 392 T C -1.033 173.759 174.700 0.154 0.000 0.973 392 T CA -0.771 61.303 62.100 -0.043 0.000 0.996 392 T CB 0.807 69.529 68.868 -0.243 0.000 0.927 392 T HN 0.615 nan 8.240 nan 0.000 0.456 393 K N 4.418 124.925 120.400 0.178 0.000 2.358 393 K HA 0.537 4.856 4.320 -0.001 0.000 0.260 393 K C -1.105 175.567 176.600 0.121 0.000 0.956 393 K CA -0.636 55.766 56.287 0.192 0.000 0.834 393 K CB 0.704 33.382 32.500 0.297 0.000 1.102 393 K HN 0.557 nan 8.250 nan 0.000 0.431 394 I N 3.785 124.430 120.570 0.126 0.000 2.355 394 I HA 0.160 4.329 4.170 -0.001 0.000 0.288 394 I C -0.244 175.943 176.117 0.118 0.000 0.999 394 I CA -0.711 60.664 61.300 0.124 0.000 1.163 394 I CB 1.978 40.066 38.000 0.147 0.000 1.316 394 I HN 0.509 nan 8.210 nan 0.000 0.454 395 T N 6.510 121.135 114.554 0.118 0.000 2.771 395 T HA 0.478 4.827 4.350 -0.001 0.000 0.291 395 T C -0.070 174.710 174.700 0.133 0.000 0.954 395 T CA -0.442 61.736 62.100 0.130 0.000 1.045 395 T CB 1.076 70.020 68.868 0.127 0.000 0.917 395 T HN 0.436 nan 8.240 nan 0.000 0.484 396 V N 0.527 120.522 119.914 0.134 0.000 2.876 396 V HA 0.659 4.778 4.120 -0.001 0.000 0.312 396 V C -0.874 175.310 176.094 0.150 0.000 1.085 396 V CA -1.205 61.189 62.300 0.156 0.000 0.945 396 V CB 2.330 34.237 31.823 0.140 0.000 1.017 396 V HN 0.652 nan 8.190 nan 0.000 0.428 397 D N 2.978 123.480 120.400 0.172 0.000 2.359 397 D HA 0.395 5.034 4.640 -0.001 0.000 0.230 397 D C 0.683 177.098 176.300 0.192 0.000 1.118 397 D CA -0.416 53.677 54.000 0.156 0.000 0.844 397 D CB 1.471 42.349 40.800 0.129 0.000 1.059 397 D HN 0.790 nan 8.370 nan 0.000 0.493 398 I N 1.085 121.769 120.570 0.189 0.000 3.941 398 I HA 0.462 4.631 4.170 -0.001 0.000 0.335 398 I C 0.950 177.259 176.117 0.320 0.000 1.402 398 I CA -0.400 61.035 61.300 0.225 0.000 1.112 398 I CB -0.018 38.055 38.000 0.122 0.000 1.043 398 I HN 0.442 nan 8.210 nan 0.000 0.395 399 G N 2.072 111.018 108.800 0.245 0.000 2.681 399 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.220 399 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.220 399 G C -0.153 174.814 174.900 0.112 0.000 1.353 399 G CA -0.130 45.083 45.100 0.189 0.000 0.872 399 G HN 0.717 nan 8.290 nan 0.000 0.557 400 T N -1.633 112.834 114.554 -0.144 0.000 2.926 400 T HA 0.769 5.118 4.350 -0.001 0.000 0.289 400 T C -2.940 171.132 174.700 -1.047 0.000 1.054 400 T CA -1.231 60.541 62.100 -0.546 0.000 1.015 400 T CB 2.099 70.789 68.868 -0.296 0.000 1.167 400 T HN 0.583 nan 8.240 nan 0.000 0.526 401 P HA 0.310 nan 4.420 nan 0.000 0.265 401 P C -0.487 176.480 177.300 -0.555 0.000 1.187 401 P CA 0.113 62.361 63.100 -1.421 0.000 0.766 401 P CB 0.443 31.579 31.700 -0.939 0.000 0.820 402 S N 0.000 115.529 115.700 -0.285 0.000 2.498 402 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 402 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 402 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517