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 2xd7_1_D DATA FIRST_RESID 177 DATA SEQUENCE DGPGDGFTIL SSKSLVLGQK LSLTQSDISH IGSMRVEGIV HPTTAEIDLK DATA SEQUENCE EDIGKALEKA GGKEFLETVK ELRKSQGPLE VAEAAVSQSS GLAAKFVIHC DATA SEQUENCE HIPQWGSDKC EEQLEETIKN CLSAAEDKKL KSVAFPPFPX XXXXFPKQTA DATA SEQUENCE AQVTLKAISA HFDDSSASSL KNVYFLLFDS ESIGIYVQEM AK 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 177 D HA 0.000 nan 4.640 nan 0.000 0.175 177 D C 0.000 176.302 176.300 0.003 0.000 2.045 177 D CA 0.000 54.002 54.000 0.003 0.000 0.868 177 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 178 G N 2.342 111.149 108.800 0.012 0.000 2.698 178 G HA2 -0.191 3.769 3.960 0.000 0.000 0.225 178 G HA3 -0.191 3.769 3.960 0.000 0.000 0.225 178 G C -2.110 172.709 174.900 -0.135 0.000 1.345 178 G CA -0.169 44.935 45.100 0.007 0.000 0.871 178 G HN 0.021 nan 8.290 nan 0.000 0.540 179 P HA 0.262 nan 4.420 nan 0.000 0.229 179 P C 1.297 178.414 177.300 -0.304 0.000 1.160 179 P CA 2.280 65.057 63.100 -0.538 0.000 0.777 179 P CB -0.068 31.113 31.700 -0.865 0.000 0.814 180 G N -0.513 108.237 108.800 -0.082 0.000 2.710 180 G HA2 -0.017 3.943 3.960 0.000 0.000 0.668 180 G HA3 -0.017 3.943 3.960 0.000 0.000 0.668 180 G C -0.410 174.561 174.900 0.117 0.000 1.320 180 G CA -0.489 44.618 45.100 0.012 0.000 0.860 180 G HN 0.474 nan 8.290 nan 0.000 0.538 181 D N -0.295 120.141 120.400 0.060 0.000 2.658 181 D HA 0.492 5.132 4.640 0.000 0.000 0.230 181 D C 2.199 178.501 176.300 0.003 0.000 1.118 181 D CA 2.281 56.294 54.000 0.021 0.000 0.848 181 D CB 0.077 40.873 40.800 -0.008 0.000 1.160 181 D HN 2.565 nan 8.370 nan 0.000 0.497 182 G N 0.460 109.185 108.800 -0.126 0.000 2.218 182 G HA2 -0.069 3.891 3.960 0.000 0.000 0.216 182 G HA3 -0.069 3.891 3.960 0.000 0.000 0.216 182 G C 0.117 174.690 174.900 -0.543 0.000 0.994 182 G CA 0.043 44.878 45.100 -0.441 0.000 0.637 182 G HN 0.889 nan 8.290 nan 0.000 0.505 183 F N 1.898 121.776 119.950 -0.119 0.000 2.477 183 F HA 0.618 5.145 4.527 0.000 0.000 0.335 183 F C 0.250 176.023 175.800 -0.045 0.000 1.130 183 F CA -0.566 57.390 58.000 -0.074 0.000 0.948 183 F CB 2.429 41.368 39.000 -0.102 0.000 1.154 183 F HN -0.060 nan 8.300 nan 0.000 0.439 184 T N 4.840 119.462 114.554 0.114 0.000 2.771 184 T HA 0.536 4.886 4.350 0.000 0.000 0.281 184 T C -0.056 174.713 174.700 0.116 0.000 0.982 184 T CA -0.468 61.684 62.100 0.087 0.000 0.978 184 T CB 0.869 69.764 68.868 0.045 0.000 0.930 184 T HN 0.244 nan 8.240 nan 0.000 0.447 185 I N 3.845 124.481 120.570 0.111 0.000 2.452 185 I HA 0.136 4.306 4.170 0.000 0.000 0.287 185 I C 1.150 177.321 176.117 0.090 0.000 1.079 185 I CA 0.010 61.383 61.300 0.123 0.000 1.387 185 I CB 0.573 38.647 38.000 0.124 0.000 1.404 185 I HN 0.609 nan 8.210 nan 0.000 0.522 186 L N 3.835 125.111 121.223 0.089 0.000 2.298 186 L HA 0.213 4.553 4.340 0.000 0.000 0.209 186 L C 0.889 177.793 176.870 0.058 0.000 1.084 186 L CA 0.535 55.415 54.840 0.067 0.000 0.816 186 L CB -0.017 42.081 42.059 0.064 0.000 0.967 186 L HN 0.691 nan 8.230 nan 0.000 0.460 187 S N -1.851 113.888 115.700 0.065 0.000 2.578 187 S HA 0.556 5.026 4.470 0.000 0.000 0.272 187 S C -1.425 173.210 174.600 0.059 0.000 1.145 187 S CA -0.492 57.739 58.200 0.052 0.000 0.835 187 S CB 1.832 65.058 63.200 0.043 0.000 1.104 187 S HN -0.081 nan 8.310 nan 0.000 0.458 188 S N 1.310 117.037 115.700 0.044 0.000 2.543 188 S HA 0.658 5.128 4.470 0.000 0.000 0.271 188 S C -1.734 172.882 174.600 0.027 0.000 1.148 188 S CA -0.642 57.580 58.200 0.038 0.000 0.914 188 S CB 1.390 64.607 63.200 0.029 0.000 1.096 188 S HN 0.782 nan 8.310 nan 0.000 0.471 189 K N 1.720 122.137 120.400 0.028 0.000 2.422 189 K HA 0.664 4.984 4.320 0.000 0.000 0.251 189 K C -1.105 175.500 176.600 0.008 0.000 0.933 189 K CA -0.555 55.744 56.287 0.021 0.000 0.798 189 K CB 1.585 34.103 32.500 0.031 0.000 1.238 189 K HN 0.609 nan 8.250 nan 0.000 0.428 190 S N 4.429 120.127 115.700 -0.004 0.000 2.454 190 S HA 0.477 4.947 4.470 0.000 0.000 0.306 190 S C -0.042 174.546 174.600 -0.020 0.000 1.100 190 S CA -0.942 57.243 58.200 -0.025 0.000 1.087 190 S CB 0.653 63.832 63.200 -0.034 0.000 1.019 190 S HN 0.542 nan 8.310 nan 0.000 0.480 191 L N 2.795 123.997 121.223 -0.035 0.000 2.490 191 L HA 0.295 4.635 4.340 0.000 0.000 0.245 191 L C 1.643 178.498 176.870 -0.025 0.000 1.185 191 L CA -0.899 53.932 54.840 -0.015 0.000 0.813 191 L CB 0.288 42.340 42.059 -0.012 0.000 1.233 191 L HN 0.600 nan 8.230 nan 0.000 0.489 192 V N 0.419 120.331 119.914 -0.004 0.000 2.407 192 V HA -0.230 3.890 4.120 0.000 0.000 0.248 192 V C 1.786 177.867 176.094 -0.022 0.000 1.055 192 V CA 1.517 63.813 62.300 -0.006 0.000 1.049 192 V CB -0.473 31.356 31.823 0.010 0.000 0.662 192 V HN 0.531 nan 8.190 nan 0.000 0.455 193 L N 0.264 121.464 121.223 -0.038 0.000 2.591 193 L HA 0.319 4.659 4.340 0.000 0.000 0.228 193 L C 1.669 178.482 176.870 -0.094 0.000 1.133 193 L CA 0.821 55.627 54.840 -0.057 0.000 0.880 193 L CB -0.205 41.825 42.059 -0.048 0.000 1.033 193 L HN 0.588 nan 8.230 nan 0.000 0.450 194 G N -0.320 108.418 108.800 -0.103 0.000 2.157 194 G HA2 -0.255 3.705 3.960 0.000 0.000 0.239 194 G HA3 -0.255 3.705 3.960 0.000 0.000 0.239 194 G C 0.090 174.892 174.900 -0.162 0.000 0.982 194 G CA -0.365 44.672 45.100 -0.106 0.000 0.650 194 G HN 0.372 nan 8.290 nan 0.000 0.527 195 Q N 0.218 119.859 119.800 -0.266 0.000 2.314 195 Q HA 0.565 4.905 4.340 0.000 0.000 0.258 195 Q C 0.293 176.160 176.000 -0.222 0.000 0.954 195 Q CA 0.289 55.871 55.803 -0.369 0.000 0.890 195 Q CB 1.068 29.299 28.738 -0.845 0.000 1.210 195 Q HN 0.410 nan 8.270 nan 0.000 0.410 196 K N 2.755 123.046 120.400 -0.182 0.000 2.213 196 K HA 0.408 4.728 4.320 0.000 0.000 0.270 196 K C -1.245 175.284 176.600 -0.119 0.000 1.002 196 K CA -0.368 55.845 56.287 -0.124 0.000 0.868 196 K CB 0.598 33.024 32.500 -0.123 0.000 1.093 196 K HN 0.552 nan 8.250 nan 0.000 0.454 197 L N 3.050 124.263 121.223 -0.017 0.000 2.282 197 L HA 0.407 4.747 4.340 0.000 0.000 0.288 197 L C -0.530 176.396 176.870 0.093 0.000 1.033 197 L CA -0.780 54.120 54.840 0.100 0.000 0.807 197 L CB 1.822 44.048 42.059 0.278 0.000 1.209 197 L HN 0.611 nan 8.230 nan 0.000 0.423 198 S N 4.150 119.900 115.700 0.083 0.000 2.605 198 S HA 0.551 5.021 4.470 0.000 0.000 0.308 198 S C -0.315 174.437 174.600 0.254 0.000 1.113 198 S CA -0.590 57.671 58.200 0.102 0.000 1.049 198 S CB 1.610 64.807 63.200 -0.005 0.000 1.001 198 S HN 0.392 nan 8.310 nan 0.000 0.480 199 L N 3.666 124.998 121.223 0.182 0.000 2.319 199 L HA 0.451 4.791 4.340 0.000 0.000 0.280 199 L C 0.087 177.048 176.870 0.151 0.000 1.099 199 L CA -0.069 54.855 54.840 0.140 0.000 0.828 199 L CB 0.692 42.776 42.059 0.041 0.000 1.150 199 L HN 0.565 nan 8.230 nan 0.000 0.442 200 T N 2.115 116.768 114.554 0.164 0.000 2.893 200 T HA 0.464 4.814 4.350 0.000 0.000 0.291 200 T C -0.755 174.033 174.700 0.146 0.000 1.028 200 T CA -0.740 61.468 62.100 0.179 0.000 0.995 200 T CB 2.465 71.471 68.868 0.230 0.000 1.051 200 T HN 0.507 nan 8.240 nan 0.000 0.470 201 Q N 1.266 121.154 119.800 0.147 0.000 2.353 201 Q HA 0.706 5.046 4.340 0.000 0.000 0.268 201 Q C -0.784 175.270 176.000 0.090 0.000 1.045 201 Q CA -0.487 55.394 55.803 0.131 0.000 0.811 201 Q CB 1.492 30.288 28.738 0.097 0.000 1.305 201 Q HN 0.890 nan 8.270 nan 0.000 0.447 202 S N 1.085 116.850 115.700 0.109 0.000 2.727 202 S HA 0.614 5.084 4.470 0.000 0.000 0.278 202 S C -1.205 173.421 174.600 0.043 0.000 1.186 202 S CA -0.285 57.845 58.200 -0.117 0.000 0.836 202 S CB 0.352 63.087 63.200 -0.775 0.000 1.186 202 S HN 0.782 nan 8.310 nan 0.000 0.499 203 D N -0.009 120.366 120.400 -0.042 0.000 2.390 203 D HA 0.620 5.260 4.640 0.000 0.000 0.249 203 D C 1.931 178.114 176.300 -0.194 0.000 1.144 203 D CA -0.045 53.887 54.000 -0.113 0.000 0.880 203 D CB 0.124 40.927 40.800 0.004 0.000 1.182 203 D HN 1.571 nan 8.370 nan 0.000 0.451 204 I N 0.895 121.122 120.570 -0.572 0.000 2.121 204 I HA -0.263 3.907 4.170 0.000 0.000 0.243 204 I C 2.739 178.749 176.117 -0.179 0.000 1.047 204 I CA 3.185 64.252 61.300 -0.389 0.000 1.308 204 I CB -1.575 36.115 38.000 -0.516 0.000 1.015 204 I HN 0.676 nan 8.210 nan 0.000 0.410 205 S N -0.824 114.713 115.700 -0.272 0.000 2.488 205 S HA -0.241 4.229 4.470 0.000 0.000 0.246 205 S C 1.584 175.977 174.600 -0.344 0.000 0.992 205 S CA 1.676 59.690 58.200 -0.309 0.000 0.963 205 S CB -0.857 62.107 63.200 -0.394 0.000 0.754 205 S HN 0.950 nan 8.310 nan 0.000 0.519 206 H N -0.610 118.399 119.070 -0.101 0.000 2.551 206 H HA 0.351 4.907 4.556 0.000 0.000 0.271 206 H C 1.686 177.086 175.328 0.120 0.000 0.984 206 H CA -0.194 55.816 56.048 -0.064 0.000 1.164 206 H CB 0.023 29.630 29.762 -0.259 0.000 1.437 206 H HN 0.201 nan 8.280 nan 0.000 0.550 207 I N 0.712 121.403 120.570 0.202 0.000 2.194 207 I HA -0.205 3.965 4.170 0.000 0.000 0.246 207 I C 2.380 178.564 176.117 0.111 0.000 1.093 207 I CA 1.622 63.059 61.300 0.229 0.000 1.355 207 I CB -0.255 37.812 38.000 0.113 0.000 1.046 207 I HN 0.345 nan 8.210 nan 0.000 0.413 208 G N -1.503 107.317 108.800 0.033 0.000 2.848 208 G HA2 0.025 3.985 3.960 0.000 0.000 0.208 208 G HA3 0.025 3.985 3.960 0.000 0.000 0.208 208 G C 1.394 176.289 174.900 -0.009 0.000 1.152 208 G CA 0.657 45.734 45.100 -0.037 0.000 0.789 208 G HN 0.558 nan 8.290 nan 0.000 0.531 209 S N -0.247 115.497 115.700 0.073 0.000 2.539 209 S HA 0.459 4.929 4.470 0.000 0.000 0.221 209 S C 1.026 175.653 174.600 0.045 0.000 0.987 209 S CA -0.381 57.864 58.200 0.075 0.000 0.929 209 S CB -0.102 63.178 63.200 0.133 0.000 0.832 209 S HN 0.267 nan 8.310 nan 0.000 0.492 210 M N 2.593 122.190 119.600 -0.006 0.000 2.303 210 M HA 0.088 4.568 4.480 0.000 0.000 0.350 210 M C -0.322 175.754 176.300 -0.372 0.000 1.518 210 M CA 0.144 55.169 55.300 -0.459 0.000 1.070 210 M CB 0.294 32.539 32.600 -0.591 0.000 1.910 210 M HN 0.152 nan 8.290 nan 0.000 0.458 211 R N 4.788 125.035 120.500 -0.422 0.000 3.701 211 R HA 0.281 4.621 4.340 0.000 0.000 0.210 211 R C -0.939 175.188 176.300 -0.289 0.000 1.598 211 R CA -0.274 55.663 56.100 -0.271 0.000 1.427 211 R CB -0.519 29.664 30.300 -0.196 0.000 1.339 211 R HN 0.585 nan 8.270 nan 0.000 0.720 212 V N -2.375 117.389 119.914 -0.250 0.000 2.925 212 V HA 0.317 4.437 4.120 0.000 0.000 0.311 212 V C 0.624 176.660 176.094 -0.096 0.000 1.104 212 V CA -0.961 61.240 62.300 -0.166 0.000 0.954 212 V CB 2.386 34.082 31.823 -0.212 0.000 1.022 212 V HN 0.372 nan 8.190 nan 0.000 0.427 213 E N 2.550 122.730 120.200 -0.034 0.000 2.230 213 E HA 0.250 4.600 4.350 0.000 0.000 0.192 213 E C 0.863 177.478 176.600 0.025 0.000 0.987 213 E CA 1.045 57.444 56.400 -0.001 0.000 0.841 213 E CB 0.529 30.252 29.700 0.040 0.000 0.783 213 E HN 0.986 nan 8.360 nan 0.000 0.481 214 G N 1.145 109.939 108.800 -0.010 0.000 2.732 214 G HA2 0.534 4.494 3.960 0.000 0.000 0.295 214 G HA3 0.534 4.494 3.960 0.000 0.000 0.295 214 G C -0.862 173.969 174.900 -0.115 0.000 1.456 214 G CA -0.627 44.464 45.100 -0.016 0.000 1.050 214 G HN -0.062 nan 8.290 nan 0.000 0.525 215 I N 2.167 122.665 120.570 -0.120 0.000 2.377 215 I HA 0.275 4.445 4.170 0.000 0.000 0.293 215 I C 0.074 176.074 176.117 -0.195 0.000 0.987 215 I CA -1.070 60.128 61.300 -0.171 0.000 1.185 215 I CB 2.071 39.993 38.000 -0.130 0.000 1.341 215 I HN 0.040 nan 8.210 nan 0.000 0.455 216 V N 5.715 125.454 119.914 -0.292 0.000 2.530 216 V HA 0.055 4.175 4.120 0.000 0.000 0.282 216 V C 0.289 176.357 176.094 -0.044 0.000 1.048 216 V CA -0.237 61.914 62.300 -0.249 0.000 0.997 216 V CB 0.697 32.230 31.823 -0.484 0.000 0.987 216 V HN 0.680 nan 8.190 nan 0.000 0.477 217 H N 6.501 125.513 119.070 -0.097 0.000 2.725 217 H HA 0.364 4.920 4.556 0.000 0.000 0.283 217 H C -2.668 172.722 175.328 0.103 0.000 1.110 217 H CA -2.406 53.650 56.048 0.013 0.000 1.289 217 H CB 1.796 31.576 29.762 0.031 0.000 1.400 217 H HN 0.449 nan 8.280 nan 0.000 0.493 218 P HA 0.084 nan 4.420 nan 0.000 0.271 218 P C -0.237 176.977 177.300 -0.143 0.000 1.226 218 P CA 0.256 63.368 63.100 0.020 0.000 0.765 218 P CB 1.553 33.372 31.700 0.198 0.000 0.835 219 T N 0.967 115.440 114.554 -0.134 0.000 2.637 219 T HA 0.615 4.965 4.350 0.000 0.000 0.303 219 T C -0.782 173.876 174.700 -0.069 0.000 1.288 219 T CA -0.291 61.696 62.100 -0.188 0.000 1.040 219 T CB 0.629 69.210 68.868 -0.477 0.000 1.644 219 T HN 0.380 nan 8.240 nan 0.000 0.480 220 T N -0.622 113.851 114.554 -0.134 0.000 2.938 220 T HA 0.737 5.087 4.350 0.000 0.000 0.285 220 T C 1.690 176.091 174.700 -0.499 0.000 1.028 220 T CA 0.002 61.928 62.100 -0.290 0.000 1.005 220 T CB 0.809 69.580 68.868 -0.161 0.000 1.157 220 T HN 0.838 nan 8.240 nan 0.000 0.550 221 A N 0.358 122.676 122.820 -0.838 0.000 1.927 221 A HA -0.137 4.184 4.320 0.000 0.000 0.220 221 A C 1.923 179.376 177.584 -0.217 0.000 1.185 221 A CA 2.017 53.739 52.037 -0.524 0.000 0.639 221 A CB -1.166 17.661 19.000 -0.287 0.000 0.820 221 A HN 0.896 nan 8.150 nan 0.000 0.451 222 E N -1.130 118.968 120.200 -0.170 0.000 2.502 222 E HA 0.235 4.585 4.350 0.000 0.000 0.194 222 E C 0.180 176.725 176.600 -0.091 0.000 1.062 222 E CA 0.104 56.444 56.400 -0.099 0.000 0.867 222 E CB -0.366 29.294 29.700 -0.067 0.000 0.888 222 E HN 0.557 nan 8.360 nan 0.000 0.510 223 I N 1.750 122.258 120.570 -0.105 0.000 6.673 223 I HA -0.310 3.860 4.170 0.000 0.000 0.126 223 I C -0.861 175.278 176.117 0.037 0.000 1.823 223 I CA 0.099 61.362 61.300 -0.063 0.000 2.064 223 I CB -1.736 36.169 38.000 -0.158 0.000 3.515 223 I HN 0.139 nan 8.210 nan 0.000 0.178 224 D N 2.256 122.688 120.400 0.053 0.000 2.377 224 D HA 0.528 5.168 4.640 0.000 0.000 0.245 224 D C 0.786 177.222 176.300 0.227 0.000 1.196 224 D CA -0.228 53.830 54.000 0.096 0.000 0.962 224 D CB 0.724 41.564 40.800 0.066 0.000 1.127 224 D HN 0.303 nan 8.370 nan 0.000 0.471 225 L N -0.316 121.005 121.223 0.164 0.000 3.347 225 L HA 0.248 4.588 4.340 0.000 0.000 0.306 225 L C 1.611 178.553 176.870 0.121 0.000 1.301 225 L CA -0.211 54.727 54.840 0.164 0.000 0.985 225 L CB 0.155 42.277 42.059 0.104 0.000 1.400 225 L HN 0.466 nan 8.230 nan 0.000 0.601 226 K N 0.439 120.910 120.400 0.119 0.000 2.426 226 K HA 0.088 4.408 4.320 0.000 0.000 0.193 226 K C 0.754 177.413 176.600 0.098 0.000 1.028 226 K CA 0.517 56.857 56.287 0.088 0.000 1.047 226 K CB -0.086 32.457 32.500 0.070 0.000 0.821 226 K HN 0.478 nan 8.250 nan 0.000 0.513 227 E N 0.639 120.920 120.200 0.135 0.000 2.314 227 E HA 0.098 4.448 4.350 0.000 0.000 0.262 227 E C -0.612 176.064 176.600 0.127 0.000 1.093 227 E CA -0.374 56.110 56.400 0.140 0.000 0.908 227 E CB 0.942 30.750 29.700 0.180 0.000 1.091 227 E HN 0.061 nan 8.360 nan 0.000 0.425 228 D N 0.596 121.070 120.400 0.123 0.000 2.158 228 D HA -0.163 4.477 4.640 0.000 0.000 0.197 228 D C 1.750 178.113 176.300 0.105 0.000 0.995 228 D CA 1.287 55.347 54.000 0.100 0.000 0.846 228 D CB 0.071 40.940 40.800 0.114 0.000 0.941 228 D HN 0.390 nan 8.370 nan 0.000 0.456 229 I N 0.437 121.099 120.570 0.154 0.000 2.193 229 I HA -0.038 4.132 4.170 0.000 0.000 0.240 229 I C 2.677 178.824 176.117 0.051 0.000 1.084 229 I CA 0.994 62.377 61.300 0.138 0.000 1.365 229 I CB -1.899 36.216 38.000 0.192 0.000 1.064 229 I HN -0.043 nan 8.210 nan 0.000 0.410 230 G N 1.791 110.628 108.800 0.062 0.000 2.529 230 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 230 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 230 G C 1.780 176.688 174.900 0.012 0.000 1.177 230 G CA 0.971 46.040 45.100 -0.053 0.000 0.773 230 G HN 0.378 nan 8.290 nan 0.000 0.573 231 K N 0.566 120.991 120.400 0.042 0.000 2.044 231 K HA -0.082 4.238 4.320 0.000 0.000 0.210 231 K C 2.942 179.538 176.600 -0.007 0.000 1.049 231 K CA 1.283 57.586 56.287 0.027 0.000 0.927 231 K CB -0.291 32.223 32.500 0.024 0.000 0.713 231 K HN 0.311 nan 8.250 nan 0.000 0.443 232 A N 1.125 123.931 122.820 -0.022 0.000 1.929 232 A HA -0.056 4.264 4.320 0.000 0.000 0.216 232 A C 2.122 179.643 177.584 -0.106 0.000 1.176 232 A CA 0.961 52.965 52.037 -0.055 0.000 0.628 232 A CB -0.429 18.547 19.000 -0.039 0.000 0.816 232 A HN 0.131 nan 8.150 nan 0.000 0.444 233 L N -0.838 120.299 121.223 -0.142 0.000 2.056 233 L HA -0.170 4.170 4.340 0.000 0.000 0.207 233 L C 2.641 179.268 176.870 -0.405 0.000 1.078 233 L CA 1.786 56.426 54.840 -0.333 0.000 0.749 233 L CB -0.431 41.407 42.059 -0.368 0.000 0.901 233 L HN 0.584 nan 8.230 nan 0.000 0.433 234 E N 0.660 120.807 120.200 -0.088 0.000 2.110 234 E HA -0.290 4.060 4.350 0.000 0.000 0.193 234 E C 2.209 178.823 176.600 0.023 0.000 0.988 234 E CA 1.314 57.792 56.400 0.130 0.000 0.804 234 E CB 0.111 29.930 29.700 0.198 0.000 0.745 234 E HN 0.289 nan 8.360 nan 0.000 0.458 235 K N -0.085 120.297 120.400 -0.030 0.000 2.097 235 K HA -0.090 4.230 4.320 0.000 0.000 0.205 235 K C 1.970 178.529 176.600 -0.069 0.000 1.050 235 K CA 1.091 57.355 56.287 -0.038 0.000 0.938 235 K CB -0.120 32.353 32.500 -0.045 0.000 0.718 235 K HN 0.158 nan 8.250 nan 0.000 0.442 236 A N 0.253 122.999 122.820 -0.122 0.000 1.929 236 A HA 0.001 4.321 4.320 0.000 0.000 0.216 236 A C 2.212 179.704 177.584 -0.154 0.000 1.176 236 A CA 1.636 53.590 52.037 -0.138 0.000 0.628 236 A CB -0.696 18.205 19.000 -0.165 0.000 0.816 236 A HN 0.513 nan 8.150 nan 0.000 0.444 237 G N -1.810 106.852 108.800 -0.230 0.000 2.662 237 G HA2 0.411 4.371 3.960 0.000 0.000 0.212 237 G HA3 0.411 4.371 3.960 0.000 0.000 0.212 237 G C 1.115 176.030 174.900 0.026 0.000 1.141 237 G CA 0.677 45.668 45.100 -0.181 0.000 0.797 237 G HN 1.527 nan 8.290 nan 0.000 0.531 238 G N -0.230 108.598 108.800 0.047 0.000 2.569 238 G HA2 0.050 4.010 3.960 0.000 0.000 0.259 238 G HA3 0.050 4.010 3.960 0.000 0.000 0.259 238 G C 1.230 176.199 174.900 0.115 0.000 1.263 238 G CA 1.454 46.594 45.100 0.068 0.000 0.928 238 G HN 1.061 nan 8.290 nan 0.000 0.572 239 K N -1.100 119.341 120.400 0.070 0.000 2.009 239 K HA 0.110 4.430 4.320 0.000 0.000 0.210 239 K C 3.105 179.745 176.600 0.067 0.000 1.049 239 K CA 3.315 59.636 56.287 0.056 0.000 0.929 239 K CB -1.851 30.667 32.500 0.031 0.000 0.714 239 K HN 2.128 nan 8.250 nan 0.000 0.440 240 E N -0.025 120.219 120.200 0.073 0.000 2.147 240 E HA -0.182 4.168 4.350 0.000 0.000 0.199 240 E C 1.883 178.554 176.600 0.118 0.000 1.005 240 E CA 1.741 58.187 56.400 0.075 0.000 0.810 240 E CB -0.813 28.928 29.700 0.068 0.000 0.736 240 E HN 0.745 nan 8.360 nan 0.000 0.460 241 F N 0.014 119.963 119.950 -0.002 0.000 2.149 241 F HA 0.102 4.629 4.527 0.000 0.000 0.294 241 F C 2.212 178.021 175.800 0.016 0.000 1.095 241 F CA 1.342 59.348 58.000 0.009 0.000 1.276 241 F CB -0.322 38.678 39.000 -0.001 0.000 1.023 241 F HN 0.222 nan 8.300 nan 0.000 0.480 242 L N 1.632 122.834 121.223 -0.034 0.000 2.079 242 L HA -0.073 4.267 4.340 0.000 0.000 0.210 242 L C 2.401 179.190 176.870 -0.135 0.000 1.081 242 L CA 2.659 57.420 54.840 -0.130 0.000 0.752 242 L CB -1.610 40.446 42.059 -0.005 0.000 0.896 242 L HN 0.339 nan 8.230 nan 0.000 0.433 243 E N -1.273 118.886 120.200 -0.068 0.000 2.077 243 E HA -0.208 4.142 4.350 0.000 0.000 0.193 243 E C 2.049 178.599 176.600 -0.083 0.000 0.989 243 E CA 1.950 58.316 56.400 -0.056 0.000 0.800 243 E CB -1.651 28.039 29.700 -0.018 0.000 0.746 243 E HN 0.664 nan 8.360 nan 0.000 0.452 244 T N 0.369 114.863 114.554 -0.101 0.000 2.746 244 T HA -0.114 4.236 4.350 0.000 0.000 0.267 244 T C 2.212 176.816 174.700 -0.159 0.000 1.039 244 T CA 1.503 63.547 62.100 -0.093 0.000 1.142 244 T CB -0.315 68.527 68.868 -0.043 0.000 0.866 244 T HN 0.267 nan 8.240 nan 0.000 0.444 245 V N 1.555 121.288 119.914 -0.301 0.000 2.261 245 V HA -0.202 3.918 4.120 0.000 0.000 0.246 245 V C 2.505 178.472 176.094 -0.211 0.000 1.047 245 V CA 1.602 63.701 62.300 -0.336 0.000 1.015 245 V CB -0.548 30.997 31.823 -0.464 0.000 0.642 245 V HN 0.454 nan 8.190 nan 0.000 0.446 246 K N -0.103 120.200 120.400 -0.162 0.000 2.034 246 K HA -0.265 4.055 4.320 0.000 0.000 0.214 246 K C 2.155 178.703 176.600 -0.086 0.000 1.051 246 K CA 2.144 58.369 56.287 -0.104 0.000 0.931 246 K CB -0.314 32.141 32.500 -0.075 0.000 0.715 246 K HN 0.569 nan 8.250 nan 0.000 0.446 247 E N 0.555 120.708 120.200 -0.077 0.000 2.118 247 E HA -0.220 4.130 4.350 0.000 0.000 0.195 247 E C 2.056 178.623 176.600 -0.055 0.000 0.992 247 E CA 0.901 57.269 56.400 -0.053 0.000 0.804 247 E CB -0.105 29.573 29.700 -0.037 0.000 0.741 247 E HN 0.129 nan 8.360 nan 0.000 0.458 248 L N 1.235 122.409 121.223 -0.081 0.000 2.027 248 L HA -0.139 4.201 4.340 0.000 0.000 0.206 248 L C 2.210 179.032 176.870 -0.079 0.000 1.074 248 L CA 1.605 56.398 54.840 -0.078 0.000 0.745 248 L CB -0.214 41.775 42.059 -0.117 0.000 0.898 248 L HN -0.092 nan 8.230 nan 0.000 0.433 249 R N -0.193 120.247 120.500 -0.100 0.000 2.117 249 R HA -0.205 4.135 4.340 0.000 0.000 0.243 249 R C 2.411 178.680 176.300 -0.051 0.000 1.143 249 R CA 2.115 58.166 56.100 -0.080 0.000 0.968 249 R CB -0.675 29.575 30.300 -0.083 0.000 0.863 249 R HN 0.445 nan 8.270 nan 0.000 0.444 250 K N 0.449 120.823 120.400 -0.044 0.000 2.031 250 K HA 0.042 4.362 4.320 0.000 0.000 0.205 250 K C 2.362 178.948 176.600 -0.023 0.000 1.049 250 K CA 1.563 57.832 56.287 -0.029 0.000 0.939 250 K CB -1.443 31.042 32.500 -0.026 0.000 0.717 250 K HN 0.406 nan 8.250 nan 0.000 0.438 251 S N 1.126 116.812 115.700 -0.024 0.000 2.372 251 S HA -0.307 4.163 4.470 0.000 0.000 0.227 251 S C 2.277 176.870 174.600 -0.011 0.000 1.044 251 S CA 2.149 60.340 58.200 -0.015 0.000 1.050 251 S CB -0.202 62.990 63.200 -0.012 0.000 0.901 251 S HN 0.727 nan 8.310 nan 0.000 0.447 252 Q N -0.810 118.980 119.800 -0.016 0.000 2.579 252 Q HA 0.283 4.623 4.340 0.000 0.000 0.198 252 Q C 1.479 177.474 176.000 -0.009 0.000 0.769 252 Q CA -0.008 55.790 55.803 -0.008 0.000 0.861 252 Q CB -0.439 28.297 28.738 -0.004 0.000 1.227 252 Q HN 0.499 nan 8.270 nan 0.000 0.615 253 G N 3.364 112.152 108.800 -0.020 0.000 2.825 253 G HA2 0.062 4.023 3.960 0.000 0.000 0.241 253 G HA3 0.062 4.023 3.960 0.000 0.000 0.241 253 G C -2.222 172.670 174.900 -0.013 0.000 1.239 253 G CA -0.560 44.529 45.100 -0.019 0.000 0.859 253 G HN 0.063 nan 8.290 nan 0.000 0.598 254 P HA 0.116 nan 4.420 nan 0.000 0.268 254 P C 0.077 177.391 177.300 0.023 0.000 1.204 254 P CA -0.021 63.075 63.100 -0.007 0.000 0.768 254 P CB 0.613 32.314 31.700 0.001 0.000 0.842 255 L N 2.887 124.125 121.223 0.024 0.000 2.410 255 L HA 0.120 4.460 4.340 0.000 0.000 0.273 255 L C 1.242 178.261 176.870 0.249 0.000 1.144 255 L CA -0.051 54.848 54.840 0.098 0.000 0.863 255 L CB -0.214 41.899 42.059 0.090 0.000 1.140 255 L HN 0.361 nan 8.230 nan 0.000 0.463 256 E N 1.701 122.001 120.200 0.168 0.000 2.392 256 E HA 0.176 4.526 4.350 0.000 0.000 0.259 256 E C -0.446 176.180 176.600 0.042 0.000 1.108 256 E CA -0.712 55.766 56.400 0.130 0.000 0.916 256 E CB 0.936 30.663 29.700 0.044 0.000 0.989 256 E HN 0.266 nan 8.360 nan 0.000 0.432 257 V N 1.858 121.622 119.914 -0.250 0.000 2.788 257 V HA 0.033 4.153 4.120 0.000 0.000 0.307 257 V C 1.078 177.053 176.094 -0.198 0.000 1.069 257 V CA 1.460 63.427 62.300 -0.553 0.000 1.173 257 V CB 0.371 31.926 31.823 -0.446 0.000 0.925 257 V HN 0.991 nan 8.190 nan 0.000 0.492 258 A N 2.699 125.435 122.820 -0.141 0.000 3.661 258 A HA -0.248 4.072 4.320 0.000 0.000 0.269 258 A C 0.784 178.373 177.584 0.008 0.000 1.056 258 A CA 1.417 53.430 52.037 -0.041 0.000 1.159 258 A CB -1.799 17.176 19.000 -0.041 0.000 1.105 258 A HN 0.919 nan 8.150 nan 0.000 0.907 259 E N -0.035 120.184 120.200 0.032 0.000 2.354 259 E HA 0.565 4.915 4.350 0.000 0.000 0.269 259 E C 0.052 176.699 176.600 0.077 0.000 1.036 259 E CA 0.246 56.679 56.400 0.054 0.000 0.876 259 E CB 0.765 30.504 29.700 0.064 0.000 1.009 259 E HN 1.112 nan 8.360 nan 0.000 0.416 260 A N 2.618 125.473 122.820 0.059 0.000 2.365 260 A HA 0.784 5.104 4.320 0.000 0.000 0.318 260 A C -1.236 176.385 177.584 0.062 0.000 1.091 260 A CA -0.224 51.852 52.037 0.066 0.000 0.763 260 A CB 1.752 20.775 19.000 0.039 0.000 1.248 260 A HN 0.625 nan 8.150 nan 0.000 0.442 261 A N 0.834 123.716 122.820 0.103 0.000 2.475 261 A HA 0.752 5.072 4.320 0.000 0.000 0.301 261 A C -0.491 177.201 177.584 0.180 0.000 1.059 261 A CA -0.118 51.980 52.037 0.102 0.000 0.710 261 A CB 1.394 20.445 19.000 0.084 0.000 1.288 261 A HN 2.204 nan 8.150 nan 0.000 0.408 262 V N -0.079 119.906 119.914 0.118 0.000 2.435 262 V HA 0.817 4.937 4.120 0.000 0.000 0.290 262 V C -0.087 176.158 176.094 0.251 0.000 1.030 262 V CA -0.339 62.040 62.300 0.132 0.000 0.881 262 V CB 1.203 32.978 31.823 -0.080 0.000 0.983 262 V HN 0.727 nan 8.190 nan 0.000 0.445 263 S N 3.687 119.602 115.700 0.358 0.000 2.489 263 S HA 0.430 4.900 4.470 0.000 0.000 0.291 263 S C -0.265 174.590 174.600 0.425 0.000 1.151 263 S CA -0.402 58.020 58.200 0.369 0.000 1.082 263 S CB 1.379 64.857 63.200 0.463 0.000 1.019 263 S HN 0.978 nan 8.310 nan 0.000 0.492 264 Q N 1.849 121.847 119.800 0.329 0.000 2.337 264 Q HA 0.199 4.539 4.340 0.000 0.000 0.270 264 Q C -0.277 175.757 176.000 0.056 0.000 1.002 264 Q CA -0.049 55.793 55.803 0.065 0.000 0.888 264 Q CB 0.431 29.180 28.738 0.018 0.000 1.222 264 Q HN 0.695 nan 8.270 nan 0.000 0.400 265 S N 1.373 117.028 115.700 -0.076 0.000 2.272 265 S HA 0.415 4.885 4.470 0.000 0.000 0.207 265 S C 0.099 174.648 174.600 -0.085 0.000 1.336 265 S CA -0.346 57.858 58.200 0.006 0.000 1.259 265 S CB 0.516 63.699 63.200 -0.028 0.000 1.130 265 S HN 0.773 nan 8.310 nan 0.000 0.444 266 S N 0.666 116.324 115.700 -0.070 0.000 2.558 266 S HA 0.483 4.953 4.470 0.000 0.000 0.293 266 S C 1.459 176.028 174.600 -0.053 0.000 1.292 266 S CA 0.314 58.472 58.200 -0.070 0.000 1.063 266 S CB -0.472 62.702 63.200 -0.045 0.000 0.831 266 S HN 2.033 nan 8.310 nan 0.000 0.499 267 G N 0.831 109.592 108.800 -0.066 0.000 2.234 267 G HA2 -0.148 3.812 3.960 0.000 0.000 0.235 267 G HA3 -0.148 3.812 3.960 0.000 0.000 0.235 267 G C 0.076 174.917 174.900 -0.098 0.000 0.997 267 G CA 0.266 45.325 45.100 -0.068 0.000 0.623 267 G HN 0.896 nan 8.290 nan 0.000 0.514 268 L N -0.248 120.903 121.223 -0.120 0.000 2.322 268 L HA 0.771 5.111 4.340 0.000 0.000 0.269 268 L C 1.883 178.686 176.870 -0.110 0.000 1.012 268 L CA -0.605 54.158 54.840 -0.128 0.000 0.815 268 L CB 1.507 43.465 42.059 -0.169 0.000 1.295 268 L HN 0.102 nan 8.230 nan 0.000 0.438 269 A N 1.438 124.199 122.820 -0.098 0.000 1.902 269 A HA 0.035 4.355 4.320 0.000 0.000 0.217 269 A C 1.296 178.813 177.584 -0.112 0.000 1.181 269 A CA 1.191 53.171 52.037 -0.096 0.000 0.623 269 A CB -0.514 18.430 19.000 -0.094 0.000 0.818 269 A HN 0.782 nan 8.150 nan 0.000 0.443 270 A N -0.167 122.579 122.820 -0.123 0.000 2.567 270 A HA 0.227 4.547 4.320 0.000 0.000 0.240 270 A C 1.136 178.631 177.584 -0.150 0.000 1.053 270 A CA 0.340 52.306 52.037 -0.118 0.000 0.755 270 A CB 0.140 19.071 19.000 -0.115 0.000 0.978 270 A HN 0.497 nan 8.150 nan 0.000 0.507 271 K N 0.823 121.128 120.400 -0.157 0.000 2.103 271 K HA 0.031 4.351 4.320 0.000 0.000 0.204 271 K C -0.656 175.554 176.600 -0.650 0.000 1.052 271 K CA 1.144 57.207 56.287 -0.374 0.000 0.945 271 K CB -0.019 32.322 32.500 -0.265 0.000 0.722 271 K HN 0.680 nan 8.250 nan 0.000 0.443 272 F N -0.621 119.308 119.950 -0.035 0.000 2.599 272 F HA 0.294 4.821 4.527 0.000 0.000 0.311 272 F C -0.402 175.364 175.800 -0.057 0.000 1.076 272 F CA -1.213 56.774 58.000 -0.022 0.000 0.937 272 F CB 1.522 40.510 39.000 -0.020 0.000 1.282 272 F HN -0.433 nan 8.300 nan 0.000 0.460 273 V N 3.447 123.457 119.914 0.160 0.000 2.472 273 V HA 0.436 4.556 4.120 0.000 0.000 0.290 273 V C -0.181 175.844 176.094 -0.116 0.000 1.037 273 V CA -0.654 61.630 62.300 -0.027 0.000 0.908 273 V CB 1.775 33.563 31.823 -0.059 0.000 0.985 273 V HN 0.516 nan 8.190 nan 0.000 0.454 274 I N 4.970 125.439 120.570 -0.167 0.000 2.388 274 I HA 0.350 4.520 4.170 0.000 0.000 0.281 274 I C 0.139 176.189 176.117 -0.113 0.000 1.046 274 I CA -0.445 60.785 61.300 -0.117 0.000 1.187 274 I CB 0.287 38.219 38.000 -0.113 0.000 1.351 274 I HN 0.626 nan 8.210 nan 0.000 0.472 275 H N 4.627 123.757 119.070 0.100 0.000 2.615 275 H HA 0.415 4.971 4.556 0.000 0.000 0.363 275 H C -0.067 175.275 175.328 0.024 0.000 1.148 275 H CA -0.354 55.741 56.048 0.078 0.000 1.401 275 H CB 1.734 31.559 29.762 0.105 0.000 1.461 275 H HN 0.687 nan 8.280 nan 0.000 0.588 276 C N 0.717 120.080 119.300 0.105 0.000 2.985 276 C HA 0.283 4.743 4.460 0.000 0.000 0.332 276 C C -0.331 174.736 174.990 0.128 0.000 1.164 276 C CA -1.070 58.014 59.018 0.110 0.000 1.347 276 C CB 0.436 28.242 27.740 0.110 0.000 1.764 276 C HN 1.044 nan 8.230 nan 0.000 0.489 277 H N 2.793 121.879 119.070 0.027 0.000 2.705 277 H HA 0.598 5.154 4.556 0.000 0.000 0.291 277 H C 0.146 175.493 175.328 0.031 0.000 1.085 277 H CA -0.682 55.379 56.048 0.021 0.000 1.357 277 H CB 0.562 30.334 29.762 0.018 0.000 1.419 277 H HN 0.772 nan 8.280 nan 0.000 0.462 278 I N 4.368 125.097 120.570 0.266 0.000 2.472 278 I HA 0.409 4.579 4.170 0.000 0.000 0.290 278 I C -2.490 173.702 176.117 0.126 0.000 1.016 278 I CA -2.374 59.002 61.300 0.126 0.000 1.348 278 I CB 0.833 38.897 38.000 0.108 0.000 1.417 278 I HN 0.422 nan 8.210 nan 0.000 0.521 279 P HA 0.294 nan 4.420 nan 0.000 0.274 279 P C -0.760 176.679 177.300 0.231 0.000 1.256 279 P CA -0.237 62.916 63.100 0.088 0.000 0.795 279 P CB 0.379 32.132 31.700 0.088 0.000 1.038 280 Q N -0.715 119.175 119.800 0.151 0.000 2.261 280 Q HA 0.472 4.812 4.340 0.000 0.000 0.252 280 Q C 0.174 176.164 176.000 -0.017 0.000 0.915 280 Q CA -0.590 55.279 55.803 0.109 0.000 0.915 280 Q CB -0.378 28.395 28.738 0.058 0.000 1.204 280 Q HN 0.711 nan 8.270 nan 0.000 0.421 281 W N -0.015 121.181 121.300 -0.174 0.000 2.257 281 W HA 0.442 5.102 4.660 0.000 0.000 0.337 281 W C 1.538 177.886 176.519 -0.286 0.000 1.321 281 W CA -0.267 56.754 57.345 -0.542 0.000 1.267 281 W CB -0.261 28.889 29.460 -0.516 0.000 1.187 281 W HN 2.345 nan 8.180 nan 0.000 0.565 282 G N 1.020 109.644 108.800 -0.294 0.000 2.175 282 G HA2 -0.011 3.949 3.960 0.000 0.000 0.244 282 G HA3 -0.011 3.949 3.960 0.000 0.000 0.244 282 G C 0.633 175.469 174.900 -0.106 0.000 0.982 282 G CA 0.847 45.847 45.100 -0.165 0.000 0.641 282 G HN 2.232 nan 8.290 nan 0.000 0.527 283 S N -0.325 115.318 115.700 -0.096 0.000 2.661 283 S HA 0.597 5.067 4.470 0.000 0.000 0.265 283 S C 0.324 174.896 174.600 -0.045 0.000 1.225 283 S CA 0.585 58.755 58.200 -0.050 0.000 0.986 283 S CB 0.829 64.014 63.200 -0.026 0.000 1.008 283 S HN 1.541 nan 8.310 nan 0.000 0.565 284 D N -1.031 119.352 120.400 -0.029 0.000 2.371 284 D HA 0.475 5.115 4.640 0.000 0.000 0.256 284 D C 0.849 177.139 176.300 -0.017 0.000 1.193 284 D CA -0.050 53.936 54.000 -0.024 0.000 0.881 284 D CB -1.072 39.718 40.800 -0.018 0.000 1.143 284 D HN 1.543 nan 8.370 nan 0.000 0.473 285 K N -0.096 120.294 120.400 -0.017 0.000 3.096 285 K HA -0.182 4.138 4.320 0.000 0.000 0.266 285 K C 1.668 178.276 176.600 0.013 0.000 1.043 285 K CA 1.915 58.199 56.287 -0.005 0.000 0.758 285 K CB -3.204 29.293 32.500 -0.005 0.000 1.260 285 K HN 1.976 nan 8.250 nan 0.000 0.481 286 C N -1.693 117.616 119.300 0.015 0.000 2.450 286 C HA 0.019 4.479 4.460 0.000 0.000 0.279 286 C C 2.053 177.168 174.990 0.209 0.000 1.335 286 C CA 1.082 60.149 59.018 0.082 0.000 1.749 286 C CB -0.264 27.469 27.740 -0.013 0.000 1.963 286 C HN 0.779 nan 8.230 nan 0.000 0.501 287 E N 1.436 121.724 120.200 0.147 0.000 2.051 287 E HA -0.111 4.239 4.350 0.000 0.000 0.192 287 E C 2.636 179.275 176.600 0.065 0.000 0.991 287 E CA 1.892 58.391 56.400 0.165 0.000 0.799 287 E CB -0.236 29.520 29.700 0.093 0.000 0.748 287 E HN 0.892 nan 8.360 nan 0.000 0.449 288 E N 1.233 121.455 120.200 0.036 0.000 2.150 288 E HA -0.193 4.157 4.350 0.000 0.000 0.193 288 E C 1.862 178.463 176.600 0.002 0.000 0.985 288 E CA 1.014 57.420 56.400 0.011 0.000 0.814 288 E CB -0.488 29.215 29.700 0.005 0.000 0.752 288 E HN 0.082 nan 8.360 nan 0.000 0.466 289 Q N -0.887 118.920 119.800 0.012 0.000 2.172 289 Q HA 0.032 4.372 4.340 0.000 0.000 0.200 289 Q C 2.307 178.286 176.000 -0.035 0.000 0.964 289 Q CA 1.081 56.879 55.803 -0.007 0.000 0.855 289 Q CB -0.245 28.491 28.738 -0.004 0.000 0.918 289 Q HN 0.527 nan 8.270 nan 0.000 0.444 290 L N 1.298 122.489 121.223 -0.054 0.000 2.093 290 L HA -0.108 4.232 4.340 0.000 0.000 0.208 290 L C 2.145 178.931 176.870 -0.141 0.000 1.085 290 L CA 1.836 56.557 54.840 -0.199 0.000 0.755 290 L CB -0.500 41.273 42.059 -0.477 0.000 0.904 290 L HN 0.193 nan 8.230 nan 0.000 0.435 291 E N -0.685 119.464 120.200 -0.086 0.000 2.058 291 E HA -0.237 4.114 4.350 0.000 0.000 0.194 291 E C 1.906 178.487 176.600 -0.031 0.000 0.997 291 E CA 1.360 57.729 56.400 -0.053 0.000 0.801 291 E CB 0.052 29.734 29.700 -0.029 0.000 0.746 291 E HN 0.518 nan 8.360 nan 0.000 0.450 292 E N 0.004 120.190 120.200 -0.023 0.000 2.110 292 E HA -0.150 4.200 4.350 0.000 0.000 0.193 292 E C 2.180 178.776 176.600 -0.008 0.000 0.988 292 E CA 1.412 57.806 56.400 -0.011 0.000 0.804 292 E CB -0.600 29.093 29.700 -0.011 0.000 0.745 292 E HN 0.305 nan 8.360 nan 0.000 0.458 293 T N 2.284 116.829 114.554 -0.014 0.000 2.635 293 T HA -0.150 4.200 4.350 0.000 0.000 0.267 293 T C 1.948 176.680 174.700 0.053 0.000 1.040 293 T CA 1.237 63.345 62.100 0.014 0.000 1.156 293 T CB -0.136 68.733 68.868 0.001 0.000 0.863 293 T HN 0.051 nan 8.240 nan 0.000 0.430 294 I N 1.452 122.048 120.570 0.043 0.000 2.226 294 I HA -0.105 4.065 4.170 0.000 0.000 0.245 294 I C 2.277 178.396 176.117 0.003 0.000 1.100 294 I CA 1.383 62.727 61.300 0.073 0.000 1.374 294 I CB -1.089 36.893 38.000 -0.030 0.000 1.057 294 I HN 0.312 nan 8.210 nan 0.000 0.413 295 K N 0.719 121.095 120.400 -0.040 0.000 2.026 295 K HA -0.170 4.150 4.320 0.000 0.000 0.208 295 K C 1.862 178.410 176.600 -0.087 0.000 1.048 295 K CA 1.388 57.623 56.287 -0.086 0.000 0.929 295 K CB -0.221 32.292 32.500 0.022 0.000 0.713 295 K HN 0.294 nan 8.250 nan 0.000 0.439 296 N N 0.884 119.571 118.700 -0.022 0.000 2.205 296 N HA -0.150 4.590 4.740 0.000 0.000 0.186 296 N C 1.814 177.307 175.510 -0.029 0.000 1.015 296 N CA 0.959 54.002 53.050 -0.013 0.000 0.862 296 N CB -0.645 37.847 38.487 0.008 0.000 0.986 296 N HN 0.211 nan 8.380 nan 0.000 0.429 297 C N 0.656 119.951 119.300 -0.008 0.000 2.432 297 C HA -0.009 4.451 4.460 0.000 0.000 0.277 297 C C 2.743 177.675 174.990 -0.097 0.000 1.249 297 C CA 0.315 59.322 59.018 -0.019 0.000 1.725 297 C CB -1.151 26.644 27.740 0.092 0.000 2.028 297 C HN 0.408 nan 8.230 nan 0.000 0.477 298 L N 0.134 121.252 121.223 -0.174 0.000 2.056 298 L HA -0.106 4.234 4.340 0.000 0.000 0.207 298 L C 2.655 179.380 176.870 -0.242 0.000 1.078 298 L CA 1.292 55.932 54.840 -0.334 0.000 0.749 298 L CB -0.850 40.679 42.059 -0.883 0.000 0.901 298 L HN 0.237 nan 8.230 nan 0.000 0.433 299 S N 0.178 115.774 115.700 -0.173 0.000 2.374 299 S HA -0.233 4.237 4.470 0.000 0.000 0.227 299 S C 2.211 176.791 174.600 -0.033 0.000 1.037 299 S CA 1.467 59.664 58.200 -0.006 0.000 1.024 299 S CB -0.337 62.878 63.200 0.025 0.000 0.861 299 S HN 0.511 nan 8.310 nan 0.000 0.456 300 A N 1.177 123.959 122.820 -0.063 0.000 1.930 300 A HA 0.175 4.495 4.320 0.000 0.000 0.217 300 A C 2.314 179.829 177.584 -0.116 0.000 1.175 300 A CA 1.622 53.609 52.037 -0.084 0.000 0.627 300 A CB -0.937 18.016 19.000 -0.079 0.000 0.815 300 A HN 0.515 nan 8.150 nan 0.000 0.443 301 A N -0.031 122.728 122.820 -0.101 0.000 1.873 301 A HA -0.142 4.178 4.320 0.000 0.000 0.215 301 A C 1.896 179.451 177.584 -0.049 0.000 1.186 301 A CA 1.650 53.634 52.037 -0.088 0.000 0.616 301 A CB -0.514 18.444 19.000 -0.070 0.000 0.823 301 A HN 0.597 nan 8.150 nan 0.000 0.442 302 E N 0.005 120.200 120.200 -0.009 0.000 2.110 302 E HA -0.177 4.173 4.350 0.000 0.000 0.193 302 E C 1.468 178.066 176.600 -0.003 0.000 0.988 302 E CA 1.115 57.533 56.400 0.030 0.000 0.804 302 E CB -0.175 29.579 29.700 0.090 0.000 0.745 302 E HN 0.495 nan 8.360 nan 0.000 0.458 303 D N 0.651 121.033 120.400 -0.031 0.000 2.149 303 D HA -0.139 4.501 4.640 0.000 0.000 0.198 303 D C 1.345 177.599 176.300 -0.078 0.000 0.990 303 D CA 1.016 54.987 54.000 -0.048 0.000 0.839 303 D CB 0.016 40.779 40.800 -0.061 0.000 0.948 303 D HN -0.014 nan 8.370 nan 0.000 0.460 304 K N 0.736 121.054 120.400 -0.136 0.000 2.522 304 K HA 0.060 4.380 4.320 0.000 0.000 0.194 304 K C 0.183 176.761 176.600 -0.037 0.000 1.026 304 K CA -0.112 56.077 56.287 -0.163 0.000 1.119 304 K CB 0.107 32.338 32.500 -0.449 0.000 0.856 304 K HN 0.196 nan 8.250 nan 0.000 0.513 305 K N 1.091 121.485 120.400 -0.011 0.000 3.071 305 K HA -0.180 4.140 4.320 0.000 0.000 0.262 305 K C -0.363 176.263 176.600 0.043 0.000 0.977 305 K CA 0.302 56.604 56.287 0.025 0.000 0.721 305 K CB -1.768 30.750 32.500 0.030 0.000 1.293 305 K HN 0.205 nan 8.250 nan 0.000 0.475 306 L N 0.554 121.801 121.223 0.040 0.000 2.417 306 L HA 0.105 4.445 4.340 0.000 0.000 0.268 306 L C 1.629 178.531 176.870 0.053 0.000 1.158 306 L CA -0.121 54.754 54.840 0.059 0.000 0.819 306 L CB 0.604 42.697 42.059 0.056 0.000 1.112 306 L HN 0.148 nan 8.230 nan 0.000 0.458 307 K N 0.694 121.123 120.400 0.048 0.000 2.361 307 K HA 0.057 4.377 4.320 0.000 0.000 0.196 307 K C 0.255 176.879 176.600 0.041 0.000 1.039 307 K CA 0.295 56.606 56.287 0.040 0.000 1.001 307 K CB 0.395 32.912 32.500 0.029 0.000 0.795 307 K HN 0.735 nan 8.250 nan 0.000 0.495 308 S N -0.585 115.143 115.700 0.047 0.000 2.541 308 S HA 0.537 5.007 4.470 0.000 0.000 0.271 308 S C -1.127 173.494 174.600 0.035 0.000 1.133 308 S CA -0.906 57.331 58.200 0.061 0.000 0.876 308 S CB 2.342 65.618 63.200 0.126 0.000 1.105 308 S HN -0.120 nan 8.310 nan 0.000 0.470 309 V N 0.914 120.841 119.914 0.021 0.000 2.841 309 V HA 0.873 4.993 4.120 0.000 0.000 0.310 309 V C -0.686 175.355 176.094 -0.088 0.000 1.090 309 V CA -0.264 61.987 62.300 -0.082 0.000 0.930 309 V CB 1.881 33.607 31.823 -0.162 0.000 1.014 309 V HN 1.572 nan 8.190 nan 0.000 0.425 310 A N 5.618 128.325 122.820 -0.189 0.000 2.330 310 A HA 0.876 5.196 4.320 0.000 0.000 0.327 310 A C -1.222 176.130 177.584 -0.386 0.000 1.155 310 A CA -0.370 51.559 52.037 -0.181 0.000 0.803 310 A CB 0.773 19.687 19.000 -0.143 0.000 1.208 310 A HN 0.707 nan 8.150 nan 0.000 0.477 311 F N 4.088 123.884 119.950 -0.257 0.000 2.388 311 F HA 0.448 4.975 4.527 0.000 0.000 0.358 311 F C -1.771 173.884 175.800 -0.242 0.000 1.122 311 F CA -1.807 56.041 58.000 -0.253 0.000 1.056 311 F CB 1.923 40.752 39.000 -0.285 0.000 1.155 311 F HN 0.402 nan 8.300 nan 0.000 0.461 312 P HA 0.289 nan 4.420 nan 0.000 0.282 312 P C -2.752 174.407 177.300 -0.235 0.000 1.287 312 P CA -2.058 60.954 63.100 -0.147 0.000 0.792 312 P CB 0.116 31.786 31.700 -0.051 0.000 1.163 313 P HA 0.150 nan 4.420 nan 0.000 0.267 313 P C -0.283 176.960 177.300 -0.096 0.000 1.205 313 P CA 0.336 63.340 63.100 -0.160 0.000 0.765 313 P CB -0.131 31.507 31.700 -0.102 0.000 0.828 314 F N 3.293 123.316 119.950 0.122 0.000 2.539 314 F HA 0.113 4.640 4.527 0.000 0.000 0.340 314 F C -0.699 175.172 175.800 0.119 0.000 1.185 314 F CA -0.960 57.104 58.000 0.106 0.000 1.333 314 F CB -1.013 38.026 39.000 0.065 0.000 1.152 314 F HN 0.325 nan 8.300 nan 0.000 0.602 322 P HA 0.193 nan 4.420 nan 0.000 0.265 322 P C 0.306 177.661 177.300 0.091 0.000 1.193 322 P CA -0.224 62.916 63.100 0.066 0.000 0.765 322 P CB 0.901 32.609 31.700 0.014 0.000 0.823 323 K N 1.528 121.974 120.400 0.078 0.000 2.089 323 K HA -0.302 4.018 4.320 0.000 0.000 0.210 323 K C 1.924 178.513 176.600 -0.018 0.000 1.048 323 K CA 1.755 58.079 56.287 0.062 0.000 0.926 323 K CB -0.111 32.424 32.500 0.058 0.000 0.714 323 K HN 0.479 nan 8.250 nan 0.000 0.448 324 Q N 0.980 120.764 119.800 -0.026 0.000 2.014 324 Q HA -0.173 4.167 4.340 0.000 0.000 0.207 324 Q C 1.782 177.740 176.000 -0.070 0.000 0.993 324 Q CA 2.770 58.534 55.803 -0.065 0.000 0.850 324 Q CB -0.825 27.890 28.738 -0.038 0.000 0.916 324 Q HN 0.251 nan 8.270 nan 0.000 0.417 325 T N 0.456 115.004 114.554 -0.009 0.000 2.867 325 T HA 0.012 4.362 4.350 0.000 0.000 0.268 325 T C 1.748 176.454 174.700 0.009 0.000 1.057 325 T CA 1.193 63.307 62.100 0.024 0.000 1.136 325 T CB -0.562 68.360 68.868 0.090 0.000 0.874 325 T HN 0.486 nan 8.240 nan 0.000 0.466 326 A N 1.509 124.323 122.820 -0.009 0.000 1.897 326 A HA 0.283 4.603 4.320 0.000 0.000 0.215 326 A C 2.663 180.181 177.584 -0.109 0.000 1.181 326 A CA 1.560 53.506 52.037 -0.151 0.000 0.620 326 A CB -1.099 17.847 19.000 -0.090 0.000 0.821 326 A HN 0.486 nan 8.150 nan 0.000 0.443 327 A N -0.805 121.880 122.820 -0.225 0.000 1.877 327 A HA -0.229 4.091 4.320 0.000 0.000 0.216 327 A C 2.197 179.603 177.584 -0.297 0.000 1.186 327 A CA 1.884 53.588 52.037 -0.555 0.000 0.620 327 A CB -0.656 17.743 19.000 -1.003 0.000 0.822 327 A HN 0.634 nan 8.150 nan 0.000 0.443 328 Q N -0.531 119.148 119.800 -0.201 0.000 2.030 328 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 328 Q C 2.087 178.040 176.000 -0.077 0.000 0.986 328 Q CA 2.221 57.953 55.803 -0.119 0.000 0.843 328 Q CB -0.248 28.442 28.738 -0.080 0.000 0.904 328 Q HN 0.417 nan 8.270 nan 0.000 0.420 329 V N 0.134 120.004 119.914 -0.073 0.000 2.295 329 V HA -0.267 3.853 4.120 0.000 0.000 0.246 329 V C 2.254 178.312 176.094 -0.060 0.000 1.049 329 V CA 2.175 64.437 62.300 -0.063 0.000 1.024 329 V CB -0.842 30.932 31.823 -0.082 0.000 0.648 329 V HN 0.499 nan 8.190 nan 0.000 0.447 330 T N 0.456 114.979 114.554 -0.052 0.000 2.684 330 T HA -0.163 4.187 4.350 0.000 0.000 0.267 330 T C 1.909 176.626 174.700 0.028 0.000 1.036 330 T CA 1.610 63.712 62.100 0.003 0.000 1.148 330 T CB -0.336 68.626 68.868 0.158 0.000 0.863 330 T HN 0.280 nan 8.240 nan 0.000 0.436 331 L N 0.710 121.953 121.223 0.033 0.000 2.042 331 L HA -0.114 4.226 4.340 0.000 0.000 0.210 331 L C 2.851 179.750 176.870 0.048 0.000 1.076 331 L CA 1.305 56.177 54.840 0.053 0.000 0.749 331 L CB -0.467 41.588 42.059 -0.007 0.000 0.893 331 L HN 0.179 nan 8.230 nan 0.000 0.432 332 K N 0.418 120.826 120.400 0.014 0.000 2.097 332 K HA -0.160 4.160 4.320 0.000 0.000 0.205 332 K C 2.057 178.669 176.600 0.020 0.000 1.050 332 K CA 1.358 57.654 56.287 0.016 0.000 0.938 332 K CB 0.019 32.517 32.500 -0.003 0.000 0.718 332 K HN 0.273 nan 8.250 nan 0.000 0.442 333 A N 1.323 124.145 122.820 0.004 0.000 1.898 333 A HA -0.115 4.205 4.320 0.000 0.000 0.216 333 A C 2.163 179.750 177.584 0.005 0.000 1.181 333 A CA 1.219 53.254 52.037 -0.004 0.000 0.620 333 A CB -0.447 18.533 19.000 -0.033 0.000 0.819 333 A HN 0.286 nan 8.150 nan 0.000 0.442 334 I N 0.748 121.325 120.570 0.012 0.000 2.142 334 I HA -0.287 3.883 4.170 0.000 0.000 0.240 334 I C 2.989 179.168 176.117 0.103 0.000 1.078 334 I CA 1.752 63.061 61.300 0.014 0.000 1.343 334 I CB -0.294 37.788 38.000 0.136 0.000 1.046 334 I HN 0.497 nan 8.210 nan 0.000 0.405 335 S N 1.367 117.173 115.700 0.177 0.000 2.348 335 S HA -0.214 4.256 4.470 0.000 0.000 0.221 335 S C 2.318 177.003 174.600 0.142 0.000 1.033 335 S CA 0.944 59.274 58.200 0.217 0.000 1.010 335 S CB -1.072 62.215 63.200 0.146 0.000 0.891 335 S HN 0.414 nan 8.310 nan 0.000 0.442 336 A N 2.093 124.960 122.820 0.078 0.000 1.927 336 A HA -0.269 4.051 4.320 0.000 0.000 0.220 336 A C 2.119 179.715 177.584 0.020 0.000 1.185 336 A CA 2.391 54.455 52.037 0.044 0.000 0.639 336 A CB -1.554 17.463 19.000 0.028 0.000 0.820 336 A HN 0.843 nan 8.150 nan 0.000 0.451 337 H N -1.867 117.142 119.070 -0.101 0.000 2.353 337 H HA -0.111 4.445 4.556 0.000 0.000 0.300 337 H C 1.493 176.706 175.328 -0.191 0.000 1.090 337 H CA 2.109 58.035 56.048 -0.204 0.000 1.327 337 H CB -0.273 29.261 29.762 -0.380 0.000 1.383 337 H HN 0.447 nan 8.280 nan 0.000 0.508 338 F N 0.499 120.458 119.950 0.015 0.000 2.456 338 F HA -0.040 4.487 4.527 0.000 0.000 0.298 338 F C 2.006 177.761 175.800 -0.074 0.000 1.104 338 F CA 0.806 58.784 58.000 -0.036 0.000 1.435 338 F CB -0.184 38.851 39.000 0.058 0.000 1.078 338 F HN 0.233 nan 8.300 nan 0.000 0.546 339 D N 0.239 120.695 120.400 0.094 0.000 2.097 339 D HA -0.147 4.493 4.640 0.000 0.000 0.195 339 D C 1.565 177.852 176.300 -0.021 0.000 0.989 339 D CA 1.508 55.530 54.000 0.036 0.000 0.827 339 D CB -0.297 40.521 40.800 0.029 0.000 0.966 339 D HN 0.259 nan 8.370 nan 0.000 0.456 340 D N -0.338 120.012 120.400 -0.083 0.000 2.348 340 D HA 0.021 4.661 4.640 0.000 0.000 0.211 340 D C 0.549 176.767 176.300 -0.136 0.000 0.998 340 D CA 0.228 54.170 54.000 -0.096 0.000 0.873 340 D CB 0.194 40.937 40.800 -0.095 0.000 0.925 340 D HN -0.073 nan 8.370 nan 0.000 0.524 341 S N -0.268 115.304 115.700 -0.213 0.000 2.554 341 S HA 0.550 5.020 4.470 0.000 0.000 0.278 341 S C -0.005 174.556 174.600 -0.066 0.000 1.242 341 S CA -0.511 57.563 58.200 -0.211 0.000 1.051 341 S CB 0.877 63.815 63.200 -0.436 0.000 0.986 341 S HN 0.230 nan 8.310 nan 0.000 0.502 342 S N 2.315 117.994 115.700 -0.035 0.000 2.422 342 S HA 0.650 5.120 4.470 0.000 0.000 0.308 342 S C 0.534 175.145 174.600 0.018 0.000 1.097 342 S CA -0.172 58.025 58.200 -0.004 0.000 1.099 342 S CB 0.097 63.294 63.200 -0.005 0.000 0.976 342 S HN 1.986 nan 8.310 nan 0.000 0.471 343 A N 2.196 125.034 122.820 0.029 0.000 2.739 343 A HA -0.054 4.266 4.320 0.000 0.000 0.296 343 A C 0.745 178.366 177.584 0.061 0.000 1.488 343 A CA 0.707 52.766 52.037 0.036 0.000 0.746 343 A CB -2.201 16.813 19.000 0.024 0.000 1.047 343 A HN 1.828 nan 8.150 nan 0.000 0.477 344 S N 0.131 115.892 115.700 0.102 0.000 2.546 344 S HA 0.330 4.800 4.470 0.000 0.000 0.290 344 S C 1.669 176.338 174.600 0.115 0.000 1.290 344 S CA 0.488 58.786 58.200 0.163 0.000 1.069 344 S CB 0.333 63.737 63.200 0.340 0.000 0.846 344 S HN 1.826 nan 8.310 nan 0.000 0.495 345 S N 4.818 120.581 115.700 0.104 0.000 2.522 345 S HA 0.114 4.584 4.470 0.000 0.000 0.227 345 S C 0.565 175.210 174.600 0.076 0.000 0.986 345 S CA 0.028 58.271 58.200 0.071 0.000 0.929 345 S CB -0.426 62.809 63.200 0.059 0.000 0.769 345 S HN 0.644 nan 8.310 nan 0.000 0.529 346 L N 2.145 123.451 121.223 0.139 0.000 2.418 346 L HA 0.254 4.594 4.340 0.000 0.000 0.274 346 L C 1.232 178.109 176.870 0.013 0.000 1.135 346 L CA -0.297 54.625 54.840 0.136 0.000 0.870 346 L CB 0.660 42.912 42.059 0.321 0.000 1.154 346 L HN 0.105 nan 8.230 nan 0.000 0.462 347 K N 1.556 121.936 120.400 -0.034 0.000 2.399 347 K HA 0.274 4.594 4.320 0.000 0.000 0.196 347 K C -0.105 176.409 176.600 -0.143 0.000 1.103 347 K CA 0.226 56.449 56.287 -0.107 0.000 0.986 347 K CB 0.624 33.085 32.500 -0.065 0.000 0.952 347 K HN 0.503 nan 8.250 nan 0.000 0.541 348 N N 0.866 119.492 118.700 -0.123 0.000 2.371 348 N HA 0.247 4.987 4.740 0.000 0.000 0.291 348 N C -1.401 173.951 175.510 -0.264 0.000 1.053 348 N CA -0.290 52.606 53.050 -0.257 0.000 0.870 348 N CB 3.088 41.410 38.487 -0.275 0.000 1.503 348 N HN -0.293 nan 8.380 nan 0.000 0.485 349 V N 3.183 122.894 119.914 -0.338 0.000 2.444 349 V HA 0.462 4.582 4.120 0.000 0.000 0.294 349 V C -1.064 174.733 176.094 -0.495 0.000 1.022 349 V CA -0.634 61.510 62.300 -0.260 0.000 0.850 349 V CB 0.814 32.600 31.823 -0.061 0.000 0.992 349 V HN 0.494 nan 8.190 nan 0.000 0.426 350 Y N 3.670 123.801 120.300 -0.280 0.000 2.409 350 Y HA 0.681 5.231 4.550 0.000 0.000 0.339 350 Y C -0.415 175.198 175.900 -0.478 0.000 1.033 350 Y CA -0.867 57.072 58.100 -0.269 0.000 1.094 350 Y CB 1.758 40.123 38.460 -0.159 0.000 1.210 350 Y HN 0.525 nan 8.280 nan 0.000 0.456 351 F N 3.436 123.421 119.950 0.060 0.000 2.375 351 F HA 0.428 4.955 4.527 0.000 0.000 0.361 351 F C -0.514 175.206 175.800 -0.132 0.000 1.117 351 F CA -0.760 57.160 58.000 -0.133 0.000 1.037 351 F CB 0.661 39.388 39.000 -0.455 0.000 1.192 351 F HN 0.175 nan 8.300 nan 0.000 0.452 352 L N 5.429 126.640 121.223 -0.020 0.000 2.313 352 L HA 0.467 4.807 4.340 0.000 0.000 0.282 352 L C -0.466 176.211 176.870 -0.322 0.000 1.092 352 L CA -0.203 54.584 54.840 -0.088 0.000 0.831 352 L CB 0.568 42.586 42.059 -0.069 0.000 1.159 352 L HN 0.542 nan 8.230 nan 0.000 0.442 353 L N 2.746 123.810 121.223 -0.266 0.000 2.401 353 L HA 0.433 4.773 4.340 0.000 0.000 0.266 353 L C -0.326 176.471 176.870 -0.121 0.000 0.991 353 L CA -0.422 54.243 54.840 -0.292 0.000 0.818 353 L CB 2.231 44.235 42.059 -0.091 0.000 1.321 353 L HN 0.411 nan 8.230 nan 0.000 0.413 354 F N -1.019 118.970 119.950 0.065 0.000 2.619 354 F HA 0.135 4.662 4.527 0.000 0.000 0.281 354 F C 0.898 176.726 175.800 0.047 0.000 1.065 354 F CA -0.547 57.482 58.000 0.048 0.000 1.304 354 F CB 0.168 39.195 39.000 0.046 0.000 1.059 354 F HN 0.446 nan 8.300 nan 0.000 0.648 355 D N -0.855 119.682 120.400 0.228 0.000 2.272 355 D HA 0.186 4.826 4.640 0.000 0.000 0.247 355 D C 0.779 177.146 176.300 0.111 0.000 0.990 355 D CA -0.190 53.901 54.000 0.152 0.000 0.931 355 D CB 1.907 42.791 40.800 0.139 0.000 1.195 355 D HN -0.162 nan 8.370 nan 0.000 0.477 356 S N 0.530 116.283 115.700 0.088 0.000 2.359 356 S HA -0.233 4.237 4.470 0.000 0.000 0.223 356 S C 1.537 176.180 174.600 0.070 0.000 1.039 356 S CA 1.497 59.740 58.200 0.071 0.000 1.042 356 S CB -0.319 62.915 63.200 0.056 0.000 0.915 356 S HN 0.722 nan 8.310 nan 0.000 0.439 357 E N 0.718 120.960 120.200 0.069 0.000 2.097 357 E HA -0.157 4.193 4.350 0.000 0.000 0.196 357 E C 2.056 178.701 176.600 0.076 0.000 1.000 357 E CA 1.411 57.849 56.400 0.063 0.000 0.804 357 E CB -0.087 29.648 29.700 0.059 0.000 0.740 357 E HN 0.406 nan 8.360 nan 0.000 0.454 358 S N 0.514 116.274 115.700 0.100 0.000 2.355 358 S HA -0.121 4.349 4.470 0.000 0.000 0.222 358 S C 2.003 176.704 174.600 0.168 0.000 1.031 358 S CA 1.011 59.294 58.200 0.138 0.000 0.993 358 S CB -0.233 63.054 63.200 0.145 0.000 0.859 358 S HN 0.285 nan 8.310 nan 0.000 0.453 359 I N 1.574 122.217 120.570 0.123 0.000 2.194 359 I HA -0.216 3.954 4.170 0.000 0.000 0.246 359 I C 2.636 178.814 176.117 0.103 0.000 1.093 359 I CA 1.337 62.701 61.300 0.107 0.000 1.355 359 I CB -0.791 37.255 38.000 0.078 0.000 1.046 359 I HN 0.387 nan 8.210 nan 0.000 0.413 360 G N 0.856 109.703 108.800 0.077 0.000 2.408 360 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 360 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 360 G C 1.622 176.544 174.900 0.037 0.000 1.150 360 G CA 0.259 45.391 45.100 0.052 0.000 0.776 360 G HN 0.205 nan 8.290 nan 0.000 0.542 361 I N -0.337 120.253 120.570 0.032 0.000 2.226 361 I HA -0.116 4.054 4.170 0.000 0.000 0.245 361 I C 2.409 178.480 176.117 -0.077 0.000 1.100 361 I CA 1.095 62.376 61.300 -0.032 0.000 1.374 361 I CB -0.790 37.175 38.000 -0.059 0.000 1.057 361 I HN 0.141 nan 8.210 nan 0.000 0.413 362 Y N 0.728 120.992 120.300 -0.060 0.000 2.242 362 Y HA -0.149 4.401 4.550 0.000 0.000 0.291 362 Y C 2.641 178.475 175.900 -0.109 0.000 1.137 362 Y CA 1.179 59.204 58.100 -0.124 0.000 1.181 362 Y CB -0.465 37.895 38.460 -0.168 0.000 0.989 362 Y HN -0.141 nan 8.280 nan 0.000 0.527 363 V N -0.248 119.714 119.914 0.081 0.000 2.358 363 V HA -0.322 3.798 4.120 0.000 0.000 0.246 363 V C 2.083 178.183 176.094 0.009 0.000 1.047 363 V CA 1.910 64.234 62.300 0.039 0.000 1.035 363 V CB -0.571 31.275 31.823 0.039 0.000 0.658 363 V HN 0.415 nan 8.190 nan 0.000 0.452 364 Q N -0.575 119.223 119.800 -0.004 0.000 2.030 364 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 364 Q C 2.396 178.375 176.000 -0.036 0.000 0.986 364 Q CA 1.778 57.569 55.803 -0.020 0.000 0.843 364 Q CB -0.178 28.544 28.738 -0.026 0.000 0.904 364 Q HN 0.563 nan 8.270 nan 0.000 0.420 365 E N 0.243 120.402 120.200 -0.067 0.000 2.106 365 E HA -0.147 4.203 4.350 0.000 0.000 0.192 365 E C 1.819 178.386 176.600 -0.055 0.000 0.984 365 E CA 0.882 57.230 56.400 -0.086 0.000 0.806 365 E CB -0.169 29.429 29.700 -0.171 0.000 0.750 365 E HN 0.373 nan 8.360 nan 0.000 0.458 366 M N 0.168 119.747 119.600 -0.036 0.000 2.296 366 M HA -0.085 4.395 4.480 0.000 0.000 0.265 366 M C 1.982 178.278 176.300 -0.006 0.000 1.064 366 M CA 1.243 56.533 55.300 -0.016 0.000 1.109 366 M CB 0.047 32.643 32.600 -0.007 0.000 1.396 366 M HN 0.071 nan 8.290 nan 0.000 0.430 367 A N 0.221 123.037 122.820 -0.007 0.000 2.015 367 A HA -0.055 4.266 4.320 0.000 0.000 0.219 367 A C 1.152 178.734 177.584 -0.004 0.000 1.163 367 A CA 0.911 52.947 52.037 -0.002 0.000 0.646 367 A CB -0.307 18.692 19.000 -0.002 0.000 0.806 367 A HN 0.418 nan 8.150 nan 0.000 0.448 368 K N 0.000 120.394 120.400 -0.011 0.000 2.780 368 K HA 0.000 4.320 4.320 0.000 0.000 0.191 368 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 368 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 368 K HN 0.000 nan 8.250 nan 0.000 0.543