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 1l15_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGVWDA YKNL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.815 176.300 -0.808 0.000 1.140 1 M CA 0.000 54.798 55.300 -0.837 0.000 0.988 1 M CB 0.000 31.715 32.600 -1.475 0.000 1.302 2 N N 2.302 120.646 118.700 -0.593 0.000 2.697 2 N HA 0.514 5.253 4.740 -0.002 0.000 0.272 2 N C -0.012 175.355 175.510 -0.239 0.000 1.381 2 N CA -0.889 52.001 53.050 -0.268 0.000 0.797 2 N CB 0.524 38.979 38.487 -0.053 0.000 1.523 2 N HN 0.612 nan 8.380 nan 0.000 0.518 3 I N -0.324 120.187 120.570 -0.097 0.000 2.194 3 I HA -0.090 4.079 4.170 -0.002 0.000 0.246 3 I C 1.216 177.141 176.117 -0.320 0.000 1.093 3 I CA 1.476 62.649 61.300 -0.213 0.000 1.355 3 I CB -0.538 37.287 38.000 -0.291 0.000 1.046 3 I HN 0.619 nan 8.210 nan 0.000 0.413 4 F N 0.750 120.596 119.950 -0.173 0.000 2.134 4 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 4 F C 2.487 178.312 175.800 0.040 0.000 1.097 4 F CA 1.701 59.622 58.000 -0.133 0.000 1.264 4 F CB -0.634 38.261 39.000 -0.176 0.000 1.001 4 F HN 0.126 nan 8.300 nan 0.000 0.479 5 E N -0.196 120.057 120.200 0.089 0.000 2.107 5 E HA -0.220 4.129 4.350 -0.002 0.000 0.191 5 E C 2.209 178.766 176.600 -0.072 0.000 0.982 5 E CA 1.044 57.441 56.400 -0.006 0.000 0.809 5 E CB -0.233 29.390 29.700 -0.130 0.000 0.756 5 E HN 0.401 nan 8.360 nan 0.000 0.459 6 M N 0.706 120.179 119.600 -0.212 0.000 2.065 6 M HA -0.198 4.281 4.480 -0.002 0.000 0.259 6 M C 2.103 178.353 176.300 -0.083 0.000 1.071 6 M CA 1.598 56.714 55.300 -0.307 0.000 1.109 6 M CB -0.041 32.330 32.600 -0.383 0.000 1.313 6 M HN 0.127 nan 8.290 nan 0.000 0.408 7 L N -0.179 121.010 121.223 -0.056 0.000 2.275 7 L HA -0.174 4.165 4.340 -0.002 0.000 0.215 7 L C 2.550 179.423 176.870 0.005 0.000 1.119 7 L CA 1.154 55.971 54.840 -0.037 0.000 0.790 7 L CB -0.527 41.433 42.059 -0.165 0.000 0.919 7 L HN 0.409 nan 8.230 nan 0.000 0.443 8 R N 0.473 121.016 120.500 0.071 0.000 2.153 8 R HA -0.070 4.269 4.340 -0.002 0.000 0.218 8 R C 2.007 178.312 176.300 0.007 0.000 1.072 8 R CA 1.117 57.207 56.100 -0.016 0.000 0.990 8 R CB -0.303 30.019 30.300 0.036 0.000 0.889 8 R HN 0.241 nan 8.270 nan 0.000 0.452 9 I N 1.122 121.732 120.570 0.068 0.000 2.202 9 I HA -0.218 3.951 4.170 -0.002 0.000 0.242 9 I C 1.381 177.562 176.117 0.107 0.000 1.091 9 I CA 1.419 62.782 61.300 0.107 0.000 1.368 9 I CB -0.205 37.922 38.000 0.212 0.000 1.058 9 I HN 0.208 nan 8.210 nan 0.000 0.410 10 D N 0.245 120.735 120.400 0.149 0.000 2.183 10 D HA -0.118 4.521 4.640 -0.002 0.000 0.203 10 D C 2.081 178.439 176.300 0.097 0.000 0.969 10 D CA 1.024 55.108 54.000 0.140 0.000 0.842 10 D CB -0.002 40.919 40.800 0.201 0.000 0.957 10 D HN 0.340 nan 8.370 nan 0.000 0.484 11 E N -0.142 120.094 120.200 0.061 0.000 2.290 11 E HA 0.236 4.585 4.350 -0.002 0.000 0.197 11 E C 1.330 177.943 176.600 0.021 0.000 0.948 11 E CA 0.548 56.994 56.400 0.076 0.000 0.895 11 E CB 0.827 30.571 29.700 0.073 0.000 0.865 11 E HN 0.181 nan 8.360 nan 0.000 0.486 12 G N 1.464 110.245 108.800 -0.033 0.000 2.760 12 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.246 12 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.246 12 G C -1.109 173.735 174.900 -0.094 0.000 1.359 12 G CA -0.187 44.873 45.100 -0.067 0.000 0.861 12 G HN 0.156 nan 8.290 nan 0.000 0.541 13 L N 0.118 121.281 121.223 -0.100 0.000 2.438 13 L HA 0.891 5.230 4.340 -0.002 0.000 0.270 13 L C -0.198 176.617 176.870 -0.092 0.000 0.972 13 L CA -0.738 54.054 54.840 -0.081 0.000 0.831 13 L CB 1.681 43.701 42.059 -0.065 0.000 1.273 13 L HN 0.794 nan 8.230 nan 0.000 0.405 14 R N 5.923 126.387 120.500 -0.059 0.000 2.538 14 R HA 0.430 4.769 4.340 -0.002 0.000 0.292 14 R C -0.218 176.122 176.300 0.068 0.000 1.008 14 R CA -0.612 55.452 56.100 -0.060 0.000 0.896 14 R CB 1.840 31.977 30.300 -0.273 0.000 1.187 14 R HN 0.754 nan 8.270 nan 0.000 0.440 15 L N 1.056 122.308 121.223 0.048 0.000 2.592 15 L HA 0.178 4.517 4.340 -0.002 0.000 0.227 15 L C 0.471 177.389 176.870 0.081 0.000 1.127 15 L CA 0.474 55.351 54.840 0.062 0.000 0.884 15 L CB -0.051 42.028 42.059 0.032 0.000 1.065 15 L HN 0.287 nan 8.230 nan 0.000 0.457 16 K N 0.672 121.139 120.400 0.110 0.000 2.259 16 K HA 0.449 4.768 4.320 -0.002 0.000 0.252 16 K C -0.281 176.442 176.600 0.206 0.000 0.936 16 K CA -0.579 55.780 56.287 0.120 0.000 0.810 16 K CB 1.442 33.995 32.500 0.089 0.000 1.143 16 K HN -0.135 nan 8.250 nan 0.000 0.427 17 I N 5.252 125.912 120.570 0.149 0.000 2.845 17 I HA -0.042 4.127 4.170 -0.002 0.000 0.296 17 I C -0.094 176.186 176.117 0.271 0.000 1.216 17 I CA 0.575 61.969 61.300 0.156 0.000 1.438 17 I CB -0.135 37.891 38.000 0.043 0.000 1.342 17 I HN 0.646 nan 8.210 nan 0.000 0.577 18 Y N 4.305 124.710 120.300 0.176 0.000 2.677 18 Y HA 0.654 5.203 4.550 -0.002 0.000 0.334 18 Y C -1.233 174.773 175.900 0.177 0.000 1.154 18 Y CA -1.554 56.642 58.100 0.160 0.000 1.070 18 Y CB 0.990 39.505 38.460 0.092 0.000 1.294 18 Y HN 0.277 nan 8.280 nan 0.000 0.475 19 K N 1.514 122.007 120.400 0.154 0.000 2.138 19 K HA 0.250 4.569 4.320 -0.002 0.000 0.263 19 K C -1.224 175.411 176.600 0.060 0.000 0.965 19 K CA -0.852 55.409 56.287 -0.043 0.000 0.868 19 K CB 1.269 33.697 32.500 -0.119 0.000 1.083 19 K HN 0.662 nan 8.250 nan 0.000 0.443 20 D N 0.591 120.962 120.400 -0.048 0.000 2.335 20 D HA -0.058 4.581 4.640 -0.002 0.000 0.236 20 D C 0.990 177.295 176.300 0.008 0.000 1.297 20 D CA 0.687 54.699 54.000 0.020 0.000 0.906 20 D CB 0.602 41.372 40.800 -0.050 0.000 1.164 20 D HN 0.410 nan 8.370 nan 0.000 0.469 21 T N 0.071 114.644 114.554 0.032 0.000 2.881 21 T HA -0.132 4.217 4.350 -0.002 0.000 0.270 21 T C 1.308 175.958 174.700 -0.083 0.000 1.068 21 T CA 1.012 63.111 62.100 -0.002 0.000 1.131 21 T CB -0.086 68.798 68.868 0.027 0.000 0.871 21 T HN 0.365 nan 8.240 nan 0.000 0.479 22 E N -0.254 119.849 120.200 -0.161 0.000 2.489 22 E HA 0.215 4.564 4.350 -0.002 0.000 0.193 22 E C 1.460 177.684 176.600 -0.627 0.000 1.057 22 E CA 0.142 56.314 56.400 -0.379 0.000 0.866 22 E CB 0.085 29.578 29.700 -0.345 0.000 0.916 22 E HN 0.512 nan 8.360 nan 0.000 0.500 23 G N 0.576 109.126 108.800 -0.417 0.000 2.157 23 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.248 23 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.248 23 G C -0.185 174.471 174.900 -0.406 0.000 0.979 23 G CA 0.039 44.912 45.100 -0.378 0.000 0.650 23 G HN 0.295 nan 8.290 nan 0.000 0.529 24 Y N -0.674 119.516 120.300 -0.183 0.000 2.320 24 Y HA 0.567 5.116 4.550 -0.002 0.000 0.324 24 Y C 0.981 176.728 175.900 -0.255 0.000 1.190 24 Y CA -1.339 56.627 58.100 -0.223 0.000 1.215 24 Y CB 0.754 39.143 38.460 -0.118 0.000 1.221 24 Y HN 0.149 nan 8.280 nan 0.000 0.486 25 Y N 1.735 122.085 120.300 0.083 0.000 2.569 25 Y HA 0.147 4.696 4.550 -0.002 0.000 0.332 25 Y C 0.389 176.201 175.900 -0.146 0.000 1.120 25 Y CA 0.223 58.290 58.100 -0.055 0.000 1.416 25 Y CB 0.386 38.836 38.460 -0.018 0.000 1.210 25 Y HN 0.550 nan 8.280 nan 0.000 0.528 26 T N 4.808 119.256 114.554 -0.178 0.000 2.883 26 T HA 0.672 5.021 4.350 -0.002 0.000 0.296 26 T C -1.237 173.254 174.700 -0.347 0.000 1.117 26 T CA -0.745 61.144 62.100 -0.352 0.000 1.006 26 T CB 2.183 70.647 68.868 -0.673 0.000 1.191 26 T HN 0.524 nan 8.240 nan 0.000 0.508 27 I N -0.457 120.089 120.570 -0.040 0.000 3.093 27 I HA 0.579 4.748 4.170 -0.002 0.000 0.308 27 I C 0.524 176.825 176.117 0.307 0.000 1.303 27 I CA 0.287 61.706 61.300 0.198 0.000 0.975 27 I CB 1.636 39.724 38.000 0.147 0.000 1.286 27 I HN 0.926 nan 8.210 nan 0.000 0.459 28 G N 4.575 113.549 108.800 0.289 0.000 2.531 28 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.274 28 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.274 28 G C -0.134 174.855 174.900 0.150 0.000 1.159 28 G CA 0.285 45.489 45.100 0.173 0.000 0.969 28 G HN 0.727 nan 8.290 nan 0.000 0.554 29 I N 2.778 123.381 120.570 0.055 0.000 2.261 29 I HA 0.474 4.644 4.170 -0.002 0.000 0.285 29 I C 1.455 177.670 176.117 0.163 0.000 1.113 29 I CA 0.937 62.175 61.300 -0.104 0.000 1.377 29 I CB 0.173 37.740 38.000 -0.722 0.000 1.530 29 I HN 1.814 nan 8.210 nan 0.000 0.607 30 G N 2.405 111.381 108.800 0.293 0.000 2.198 30 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.260 30 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.260 30 G C 0.211 175.247 174.900 0.227 0.000 1.025 30 G CA 0.002 45.309 45.100 0.346 0.000 0.769 30 G HN 0.731 nan 8.290 nan 0.000 0.507 31 H N -0.298 118.854 119.070 0.137 0.000 3.067 31 H HA 0.482 5.037 4.556 -0.002 0.000 0.265 31 H C 0.835 176.156 175.328 -0.012 0.000 1.234 31 H CA -0.744 55.334 56.048 0.049 0.000 1.452 31 H CB 0.155 29.968 29.762 0.084 0.000 1.527 31 H HN 0.401 nan 8.280 nan 0.000 0.486 32 L N 5.405 126.401 121.223 -0.378 0.000 2.513 32 L HA 0.014 4.353 4.340 -0.002 0.000 0.272 32 L C -0.126 176.579 176.870 -0.275 0.000 1.187 32 L CA 0.555 55.238 54.840 -0.261 0.000 0.895 32 L CB 0.244 42.156 42.059 -0.245 0.000 1.147 32 L HN 0.828 nan 8.230 nan 0.000 0.483 33 L N 3.141 124.315 121.223 -0.081 0.000 2.200 33 L HA 0.235 4.574 4.340 -0.002 0.000 0.200 33 L C 0.919 177.770 176.870 -0.032 0.000 1.072 33 L CA 0.727 55.563 54.840 -0.006 0.000 0.787 33 L CB -0.109 41.987 42.059 0.061 0.000 0.957 33 L HN 0.778 nan 8.230 nan 0.000 0.459 34 T N -1.787 112.757 114.554 -0.016 0.000 2.889 34 T HA 0.248 4.597 4.350 -0.002 0.000 0.315 34 T C -0.163 174.464 174.700 -0.123 0.000 1.291 34 T CA -0.640 61.433 62.100 -0.045 0.000 1.028 34 T CB 1.727 70.608 68.868 0.023 0.000 1.235 34 T HN -0.035 nan 8.240 nan 0.000 0.491 35 K N 1.138 121.384 120.400 -0.257 0.000 2.404 35 K HA 0.182 4.501 4.320 -0.002 0.000 0.194 35 K C 0.829 177.371 176.600 -0.097 0.000 1.023 35 K CA -0.098 55.879 56.287 -0.517 0.000 1.094 35 K CB 0.411 32.498 32.500 -0.689 0.000 0.841 35 K HN 0.460 nan 8.250 nan 0.000 0.523 36 S N 1.898 117.602 115.700 0.007 0.000 2.564 36 S HA 0.109 4.578 4.470 -0.002 0.000 0.278 36 S C -1.768 172.944 174.600 0.188 0.000 1.333 36 S CA -1.361 56.889 58.200 0.084 0.000 1.048 36 S CB 0.801 64.038 63.200 0.063 0.000 0.900 36 S HN -0.049 nan 8.310 nan 0.000 0.505 37 P HA 0.072 nan 4.420 nan 0.000 0.233 37 P C -0.313 177.169 177.300 0.303 0.000 1.167 37 P CA 0.296 63.507 63.100 0.186 0.000 0.770 37 P CB -0.177 31.586 31.700 0.105 0.000 0.837 38 S N 0.407 116.242 115.700 0.226 0.000 2.475 38 S HA 0.228 4.697 4.470 -0.002 0.000 0.281 38 S C 1.070 175.673 174.600 0.006 0.000 1.198 38 S CA -0.746 57.538 58.200 0.141 0.000 1.063 38 S CB 1.133 64.364 63.200 0.051 0.000 0.972 38 S HN -0.058 nan 8.310 nan 0.000 0.486 39 L N 2.132 123.274 121.223 -0.135 0.000 2.265 39 L HA -0.143 4.196 4.340 -0.002 0.000 0.215 39 L C 1.418 178.113 176.870 -0.290 0.000 1.117 39 L CA 1.211 55.740 54.840 -0.517 0.000 0.782 39 L CB -0.391 41.521 42.059 -0.245 0.000 0.914 39 L HN 0.684 nan 8.230 nan 0.000 0.441 40 N N 0.136 118.756 118.700 -0.132 0.000 2.250 40 N HA -0.076 4.663 4.740 -0.002 0.000 0.181 40 N C 1.838 177.301 175.510 -0.078 0.000 1.017 40 N CA 1.268 54.264 53.050 -0.089 0.000 0.866 40 N CB -0.026 38.435 38.487 -0.044 0.000 0.985 40 N HN 0.325 nan 8.380 nan 0.000 0.429 41 A N 1.111 123.896 122.820 -0.058 0.000 1.933 41 A HA 0.007 4.326 4.320 -0.002 0.000 0.218 41 A C 2.335 179.886 177.584 -0.055 0.000 1.175 41 A CA 1.827 53.844 52.037 -0.034 0.000 0.628 41 A CB -0.588 18.413 19.000 0.002 0.000 0.814 41 A HN 0.314 nan 8.150 nan 0.000 0.444 42 A N -0.516 122.231 122.820 -0.122 0.000 1.897 42 A HA -0.077 4.242 4.320 -0.002 0.000 0.215 42 A C 2.066 179.578 177.584 -0.120 0.000 1.181 42 A CA 1.959 53.908 52.037 -0.146 0.000 0.620 42 A CB -0.342 18.427 19.000 -0.385 0.000 0.821 42 A HN 0.415 nan 8.150 nan 0.000 0.443 43 K N -0.064 120.251 120.400 -0.140 0.000 2.147 43 K HA -0.083 4.236 4.320 -0.002 0.000 0.205 43 K C 2.367 178.937 176.600 -0.049 0.000 1.049 43 K CA 1.336 57.570 56.287 -0.088 0.000 0.936 43 K CB -0.196 32.253 32.500 -0.084 0.000 0.722 43 K HN 0.495 nan 8.250 nan 0.000 0.446 44 S N 0.292 115.965 115.700 -0.045 0.000 2.387 44 S HA -0.098 4.371 4.470 -0.002 0.000 0.226 44 S C 1.684 176.276 174.600 -0.014 0.000 1.026 44 S CA 0.880 59.064 58.200 -0.026 0.000 0.972 44 S CB -0.149 63.036 63.200 -0.024 0.000 0.814 44 S HN 0.193 nan 8.310 nan 0.000 0.477 45 E N 1.057 121.250 120.200 -0.012 0.000 2.077 45 E HA -0.089 4.261 4.350 -0.002 0.000 0.193 45 E C 2.077 178.688 176.600 0.018 0.000 0.989 45 E CA 0.929 57.333 56.400 0.007 0.000 0.800 45 E CB -0.677 29.032 29.700 0.014 0.000 0.746 45 E HN 0.510 nan 8.360 nan 0.000 0.452 46 L N 1.955 123.183 121.223 0.009 0.000 1.989 46 L HA -0.199 4.140 4.340 -0.002 0.000 0.211 46 L C 1.546 178.415 176.870 -0.002 0.000 1.071 46 L CA 2.039 56.885 54.840 0.010 0.000 0.749 46 L CB -0.564 41.495 42.059 0.001 0.000 0.890 46 L HN -0.084 nan 8.230 nan 0.000 0.431 47 D N -0.480 119.916 120.400 -0.007 0.000 2.144 47 D HA -0.216 4.423 4.640 -0.002 0.000 0.199 47 D C 2.144 178.441 176.300 -0.005 0.000 0.984 47 D CA 1.367 55.362 54.000 -0.007 0.000 0.834 47 D CB -0.116 40.678 40.800 -0.009 0.000 0.955 47 D HN 0.437 nan 8.370 nan 0.000 0.465 48 K N 0.573 120.972 120.400 -0.002 0.000 2.057 48 K HA -0.072 4.247 4.320 -0.002 0.000 0.207 48 K C 1.942 178.543 176.600 0.002 0.000 1.049 48 K CA 1.302 57.590 56.287 0.001 0.000 0.931 48 K CB -0.027 32.476 32.500 0.005 0.000 0.714 48 K HN 0.036 nan 8.250 nan 0.000 0.440 49 A N 0.808 123.630 122.820 0.003 0.000 1.969 49 A HA -0.062 4.257 4.320 -0.002 0.000 0.218 49 A C 1.899 179.465 177.584 -0.031 0.000 1.169 49 A CA 1.054 53.084 52.037 -0.011 0.000 0.635 49 A CB -0.217 18.776 19.000 -0.012 0.000 0.810 49 A HN 0.300 nan 8.150 nan 0.000 0.445 50 I N -1.787 118.768 120.570 -0.024 0.000 3.081 50 I HA 0.158 4.327 4.170 -0.002 0.000 0.274 50 I C 1.740 177.850 176.117 -0.012 0.000 1.178 50 I CA 1.275 62.562 61.300 -0.022 0.000 1.460 50 I CB -1.267 36.722 38.000 -0.018 0.000 1.137 50 I HN 0.510 nan 8.210 nan 0.000 0.443 51 G N 2.827 111.622 108.800 -0.008 0.000 2.142 51 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.225 51 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.225 51 G C 0.346 175.243 174.900 -0.005 0.000 1.015 51 G CA 0.442 45.539 45.100 -0.005 0.000 0.716 51 G HN 0.597 nan 8.290 nan 0.000 0.508 52 R N -2.158 118.339 120.500 -0.005 0.000 2.747 52 R HA 0.546 4.885 4.340 -0.002 0.000 0.272 52 R C -1.249 175.048 176.300 -0.005 0.000 1.032 52 R CA -1.044 55.053 56.100 -0.004 0.000 0.896 52 R CB 0.234 30.532 30.300 -0.003 0.000 1.253 52 R HN 0.002 nan 8.270 nan 0.000 0.461 53 N N -0.141 118.556 118.700 -0.005 0.000 2.415 53 N HA 0.232 4.971 4.740 -0.002 0.000 0.246 53 N C -0.296 175.211 175.510 -0.005 0.000 1.078 53 N CA -0.311 52.736 53.050 -0.006 0.000 0.942 53 N CB 0.853 39.337 38.487 -0.005 0.000 1.140 53 N HN 0.526 nan 8.380 nan 0.000 0.501 54 C N 1.324 120.621 119.300 -0.006 0.000 2.674 54 C HA 0.255 4.714 4.460 -0.002 0.000 0.276 54 C C 1.096 176.084 174.990 -0.003 0.000 1.300 54 C CA -0.359 58.657 59.018 -0.003 0.000 1.732 54 C CB -1.342 26.397 27.740 -0.001 0.000 2.076 54 C HN 0.949 nan 8.230 nan 0.000 0.548 55 N N 0.137 118.832 118.700 -0.008 0.000 2.735 55 N HA -0.133 4.606 4.740 -0.002 0.000 0.248 55 N C 0.729 176.234 175.510 -0.009 0.000 1.083 55 N CA 1.424 54.468 53.050 -0.010 0.000 0.703 55 N CB -1.338 37.145 38.487 -0.005 0.000 1.005 55 N HN 0.943 nan 8.380 nan 0.000 0.550 56 G N -2.515 106.277 108.800 -0.012 0.000 2.162 56 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.260 56 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.260 56 G C 0.096 175.006 174.900 0.018 0.000 0.976 56 G CA 0.725 45.821 45.100 -0.007 0.000 0.655 56 G HN 1.390 nan 8.290 nan 0.000 0.533 57 V N 1.580 121.504 119.914 0.016 0.000 2.638 57 V HA 0.820 4.939 4.120 -0.002 0.000 0.306 57 V C 0.118 176.225 176.094 0.022 0.000 1.052 57 V CA -0.508 61.807 62.300 0.026 0.000 0.885 57 V CB 1.664 33.500 31.823 0.022 0.000 0.999 57 V HN 0.900 nan 8.190 nan 0.000 0.424 58 I N 3.229 123.816 120.570 0.030 0.000 3.067 58 I HA 0.855 5.024 4.170 -0.002 0.000 0.312 58 I C 0.250 176.381 176.117 0.022 0.000 1.073 58 I CA -0.529 60.785 61.300 0.023 0.000 1.016 58 I CB 2.343 40.357 38.000 0.023 0.000 1.227 58 I HN 0.686 nan 8.210 nan 0.000 0.456 59 T N -0.940 113.624 114.554 0.017 0.000 2.881 59 T HA 0.305 4.654 4.350 -0.002 0.000 0.278 59 T C 0.761 175.472 174.700 0.019 0.000 0.982 59 T CA -0.490 61.619 62.100 0.015 0.000 0.989 59 T CB 1.737 70.611 68.868 0.010 0.000 1.058 59 T HN 0.880 nan 8.240 nan 0.000 0.529 60 K N 0.438 120.848 120.400 0.016 0.000 2.032 60 K HA -0.198 4.121 4.320 -0.002 0.000 0.209 60 K C 1.788 178.404 176.600 0.026 0.000 1.048 60 K CA 2.073 58.371 56.287 0.019 0.000 0.927 60 K CB -0.536 31.971 32.500 0.012 0.000 0.712 60 K HN 0.777 nan 8.250 nan 0.000 0.441 61 D N 0.144 120.556 120.400 0.020 0.000 2.154 61 D HA -0.200 4.439 4.640 -0.002 0.000 0.190 61 D C 1.659 177.974 176.300 0.026 0.000 1.003 61 D CA 1.950 55.962 54.000 0.019 0.000 0.849 61 D CB 0.135 40.941 40.800 0.010 0.000 0.942 61 D HN 0.337 nan 8.370 nan 0.000 0.446 62 E N -0.396 119.817 120.200 0.021 0.000 2.106 62 E HA -0.108 4.241 4.350 -0.002 0.000 0.192 62 E C 2.084 178.701 176.600 0.030 0.000 0.984 62 E CA 0.751 57.161 56.400 0.017 0.000 0.806 62 E CB -0.061 29.643 29.700 0.008 0.000 0.750 62 E HN 0.296 nan 8.360 nan 0.000 0.458 63 A N 1.534 124.380 122.820 0.042 0.000 1.902 63 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 63 A C 1.884 179.539 177.584 0.119 0.000 1.181 63 A CA 1.413 53.488 52.037 0.063 0.000 0.623 63 A CB -0.348 18.682 19.000 0.050 0.000 0.818 63 A HN 0.157 nan 8.150 nan 0.000 0.443 64 E N -0.528 119.744 120.200 0.120 0.000 2.208 64 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 64 E C 1.994 178.707 176.600 0.189 0.000 0.988 64 E CA 0.989 57.509 56.400 0.199 0.000 0.828 64 E CB -0.095 29.681 29.700 0.127 0.000 0.763 64 E HN 0.667 nan 8.360 nan 0.000 0.478 65 K N 1.305 121.769 120.400 0.108 0.000 2.057 65 K HA -0.116 4.203 4.320 -0.002 0.000 0.206 65 K C 2.095 178.758 176.600 0.105 0.000 1.050 65 K CA 0.763 57.098 56.287 0.080 0.000 0.935 65 K CB 0.026 32.547 32.500 0.036 0.000 0.715 65 K HN 0.092 nan 8.250 nan 0.000 0.439 66 L N 0.185 121.463 121.223 0.092 0.000 2.083 66 L HA -0.149 4.190 4.340 -0.002 0.000 0.209 66 L C 2.403 179.445 176.870 0.287 0.000 1.083 66 L CA 1.235 56.113 54.840 0.064 0.000 0.752 66 L CB -0.423 41.561 42.059 -0.126 0.000 0.899 66 L HN 0.242 nan 8.230 nan 0.000 0.433 67 F N 1.038 121.093 119.950 0.174 0.000 2.102 67 F HA -0.257 4.269 4.527 -0.001 0.000 0.298 67 F C 2.247 178.249 175.800 0.336 0.000 1.105 67 F CA 1.592 59.766 58.000 0.290 0.000 1.239 67 F CB -0.058 39.100 39.000 0.264 0.000 0.991 67 F HN 0.150 nan 8.300 nan 0.000 0.474 68 N N -0.082 118.802 118.700 0.306 0.000 2.094 68 N HA -0.268 4.471 4.740 -0.002 0.000 0.191 68 N C 1.653 177.269 175.510 0.176 0.000 1.023 68 N CA 1.723 54.893 53.050 0.201 0.000 0.857 68 N CB -0.206 38.330 38.487 0.080 0.000 1.013 68 N HN 0.473 nan 8.380 nan 0.000 0.426 69 Q N 0.419 120.317 119.800 0.165 0.000 2.084 69 Q HA -0.143 4.196 4.340 -0.002 0.000 0.202 69 Q C 1.190 177.283 176.000 0.155 0.000 0.978 69 Q CA 1.138 57.020 55.803 0.131 0.000 0.844 69 Q CB 0.042 28.843 28.738 0.105 0.000 0.898 69 Q HN 0.391 nan 8.270 nan 0.000 0.426 70 D N 0.060 120.607 120.400 0.246 0.000 2.117 70 D HA -0.130 4.509 4.640 -0.002 0.000 0.197 70 D C 2.005 178.458 176.300 0.255 0.000 0.987 70 D CA 0.971 55.128 54.000 0.263 0.000 0.829 70 D CB -0.228 40.796 40.800 0.373 0.000 0.961 70 D HN 0.053 nan 8.370 nan 0.000 0.460 71 V N 1.013 121.055 119.914 0.214 0.000 2.295 71 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 71 V C 2.152 178.249 176.094 0.005 0.000 1.049 71 V CA 1.914 64.216 62.300 0.003 0.000 1.024 71 V CB -0.529 31.007 31.823 -0.478 0.000 0.648 71 V HN 0.090 nan 8.190 nan 0.000 0.447 72 D N 0.223 120.650 120.400 0.044 0.000 2.116 72 D HA -0.193 4.446 4.640 -0.002 0.000 0.193 72 D C 2.090 178.401 176.300 0.019 0.000 0.998 72 D CA 1.701 55.722 54.000 0.036 0.000 0.836 72 D CB -0.169 40.665 40.800 0.056 0.000 0.951 72 D HN 0.390 nan 8.370 nan 0.000 0.449 73 A N 0.177 123.018 122.820 0.035 0.000 1.930 73 A HA 0.088 4.407 4.320 -0.002 0.000 0.217 73 A C 2.319 179.901 177.584 -0.004 0.000 1.175 73 A CA 1.975 54.021 52.037 0.014 0.000 0.627 73 A CB -0.930 18.083 19.000 0.023 0.000 0.815 73 A HN 0.322 nan 8.150 nan 0.000 0.443 74 A N -0.394 122.437 122.820 0.019 0.000 1.858 74 A HA -0.016 4.303 4.320 -0.002 0.000 0.216 74 A C 2.224 179.782 177.584 -0.044 0.000 1.190 74 A CA 1.827 53.871 52.037 0.012 0.000 0.617 74 A CB -1.045 18.014 19.000 0.099 0.000 0.827 74 A HN 0.396 nan 8.150 nan 0.000 0.443 75 V N 0.043 119.920 119.914 -0.063 0.000 2.287 75 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 75 V C 2.644 178.635 176.094 -0.173 0.000 1.053 75 V CA 2.360 64.572 62.300 -0.146 0.000 1.027 75 V CB -0.860 30.898 31.823 -0.109 0.000 0.646 75 V HN 0.516 nan 8.190 nan 0.000 0.447 76 R N -0.012 120.430 120.500 -0.097 0.000 2.120 76 R HA -0.086 4.253 4.340 -0.002 0.000 0.234 76 R C 2.446 178.698 176.300 -0.080 0.000 1.123 76 R CA 1.322 57.374 56.100 -0.079 0.000 0.975 76 R CB -0.704 29.570 30.300 -0.042 0.000 0.866 76 R HN 0.611 nan 8.270 nan 0.000 0.446 77 G N 0.963 109.720 108.800 -0.072 0.000 2.402 77 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.216 77 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.216 77 G C 1.424 176.274 174.900 -0.083 0.000 1.162 77 G CA 0.389 45.451 45.100 -0.064 0.000 0.777 77 G HN 0.141 nan 8.290 nan 0.000 0.539 78 I N 0.549 121.044 120.570 -0.124 0.000 2.163 78 I HA -0.175 3.994 4.170 -0.002 0.000 0.243 78 I C 2.629 178.648 176.117 -0.163 0.000 1.085 78 I CA 0.905 62.111 61.300 -0.158 0.000 1.347 78 I CB -0.156 37.670 38.000 -0.290 0.000 1.044 78 I HN 0.116 nan 8.210 nan 0.000 0.408 79 L N -0.190 120.912 121.223 -0.202 0.000 2.265 79 L HA -0.158 4.181 4.340 -0.002 0.000 0.215 79 L C 2.406 179.231 176.870 -0.075 0.000 1.117 79 L CA 1.116 55.867 54.840 -0.147 0.000 0.782 79 L CB -0.498 41.474 42.059 -0.146 0.000 0.914 79 L HN 0.189 nan 8.230 nan 0.000 0.441 80 R N -0.775 119.687 120.500 -0.064 0.000 2.280 80 R HA 0.072 4.411 4.340 -0.002 0.000 0.195 80 R C 0.648 176.930 176.300 -0.029 0.000 0.935 80 R CA -0.137 55.939 56.100 -0.039 0.000 1.033 80 R CB 0.144 30.423 30.300 -0.035 0.000 0.964 80 R HN 0.220 nan 8.270 nan 0.000 0.489 81 N N 0.548 119.228 118.700 -0.033 0.000 2.419 81 N HA 0.090 4.829 4.740 -0.002 0.000 0.264 81 N C 0.382 175.887 175.510 -0.009 0.000 1.031 81 N CA 0.063 53.101 53.050 -0.020 0.000 0.951 81 N CB 1.773 40.245 38.487 -0.024 0.000 1.101 81 N HN 0.030 nan 8.380 nan 0.000 0.488 82 A N 4.289 127.107 122.820 -0.003 0.000 2.019 82 A HA -0.128 4.191 4.320 -0.002 0.000 0.219 82 A C 1.929 179.519 177.584 0.009 0.000 1.164 82 A CA 1.445 53.484 52.037 0.003 0.000 0.644 82 A CB 0.006 19.007 19.000 0.003 0.000 0.805 82 A HN 0.709 nan 8.150 nan 0.000 0.449 83 K N -0.722 119.683 120.400 0.009 0.000 2.211 83 K HA 0.252 4.571 4.320 -0.002 0.000 0.201 83 K C 1.664 178.278 176.600 0.024 0.000 1.052 83 K CA 0.595 56.892 56.287 0.015 0.000 0.973 83 K CB -0.105 32.404 32.500 0.016 0.000 0.766 83 K HN 0.469 nan 8.250 nan 0.000 0.466 84 L N 0.290 121.525 121.223 0.021 0.000 2.168 84 L HA 0.018 4.357 4.340 -0.002 0.000 0.203 84 L C 2.347 179.258 176.870 0.068 0.000 1.078 84 L CA 0.742 55.604 54.840 0.037 0.000 0.780 84 L CB -0.313 41.755 42.059 0.015 0.000 0.939 84 L HN 0.067 nan 8.230 nan 0.000 0.451 85 K N 0.608 121.033 120.400 0.040 0.000 2.034 85 K HA -0.199 4.120 4.320 -0.002 0.000 0.214 85 K C -0.498 176.168 176.600 0.109 0.000 1.051 85 K CA 1.974 58.297 56.287 0.060 0.000 0.931 85 K CB -0.862 31.651 32.500 0.023 0.000 0.715 85 K HN 0.188 nan 8.250 nan 0.000 0.446 86 P HA -0.112 nan 4.420 nan 0.000 0.217 86 P C 1.548 178.898 177.300 0.083 0.000 1.150 86 P CA 1.065 64.206 63.100 0.068 0.000 0.832 86 P CB -0.056 31.668 31.700 0.040 0.000 0.787 87 V N -0.997 118.972 119.914 0.092 0.000 2.307 87 V HA -0.261 3.858 4.120 -0.002 0.000 0.245 87 V C 2.530 178.705 176.094 0.134 0.000 1.045 87 V CA 1.696 64.053 62.300 0.095 0.000 1.024 87 V CB -1.635 30.235 31.823 0.078 0.000 0.651 87 V HN -0.030 nan 8.190 nan 0.000 0.449 88 Y N 1.598 121.927 120.300 0.048 0.000 2.081 88 Y HA -0.310 4.239 4.550 -0.003 0.000 0.280 88 Y C 2.474 178.403 175.900 0.047 0.000 1.163 88 Y CA 2.283 60.414 58.100 0.051 0.000 1.135 88 Y CB -0.341 38.139 38.460 0.034 0.000 0.970 88 Y HN 0.298 nan 8.280 nan 0.000 0.498 89 D N -0.836 119.694 120.400 0.217 0.000 2.182 89 D HA -0.168 4.471 4.640 -0.002 0.000 0.201 89 D C 2.361 178.684 176.300 0.040 0.000 0.986 89 D CA 1.623 55.695 54.000 0.119 0.000 0.847 89 D CB -0.486 40.385 40.800 0.118 0.000 0.942 89 D HN 0.493 nan 8.370 nan 0.000 0.467 90 S N -0.569 115.159 115.700 0.046 0.000 2.489 90 S HA 0.009 4.478 4.470 -0.002 0.000 0.228 90 S C 1.042 175.670 174.600 0.047 0.000 0.995 90 S CA -0.088 58.137 58.200 0.043 0.000 0.934 90 S CB -0.149 63.080 63.200 0.048 0.000 0.771 90 S HN 0.091 nan 8.310 nan 0.000 0.522 91 L N 2.926 124.149 121.223 -0.000 0.000 2.421 91 L HA 0.372 4.711 4.340 -0.002 0.000 0.263 91 L C 0.647 177.471 176.870 -0.076 0.000 1.122 91 L CA -0.904 53.935 54.840 -0.000 0.000 0.804 91 L CB 0.517 42.551 42.059 -0.041 0.000 1.150 91 L HN 0.380 nan 8.230 nan 0.000 0.457 92 D N 1.034 121.394 120.400 -0.067 0.000 2.398 92 D HA 0.101 4.740 4.640 -0.002 0.000 0.247 92 D C 0.754 176.954 176.300 -0.166 0.000 1.227 92 D CA -0.130 53.807 54.000 -0.103 0.000 0.980 92 D CB 1.370 42.108 40.800 -0.103 0.000 1.106 92 D HN 0.562 nan 8.370 nan 0.000 0.493 93 A N 0.558 123.296 122.820 -0.136 0.000 1.902 93 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 93 A C 2.392 179.869 177.584 -0.179 0.000 1.181 93 A CA 1.632 53.594 52.037 -0.125 0.000 0.623 93 A CB -0.930 18.046 19.000 -0.041 0.000 0.818 93 A HN 0.439 nan 8.150 nan 0.000 0.443 94 V N -0.015 119.733 119.914 -0.275 0.000 2.270 94 V HA -0.256 3.863 4.120 -0.002 0.000 0.245 94 V C 2.599 178.372 176.094 -0.536 0.000 1.043 94 V CA 2.210 64.186 62.300 -0.539 0.000 1.014 94 V CB -0.853 30.507 31.823 -0.772 0.000 0.645 94 V HN 0.526 nan 8.190 nan 0.000 0.447 95 R N -0.316 119.938 120.500 -0.409 0.000 2.120 95 R HA -0.122 4.217 4.340 -0.002 0.000 0.234 95 R C 2.514 178.675 176.300 -0.231 0.000 1.123 95 R CA 1.224 57.130 56.100 -0.323 0.000 0.975 95 R CB -0.366 29.834 30.300 -0.167 0.000 0.866 95 R HN 0.459 nan 8.270 nan 0.000 0.446 96 R N 0.023 120.376 120.500 -0.245 0.000 2.091 96 R HA -0.161 4.178 4.340 -0.002 0.000 0.238 96 R C 2.378 178.612 176.300 -0.109 0.000 1.136 96 R CA 1.723 57.657 56.100 -0.276 0.000 0.959 96 R CB -0.443 29.578 30.300 -0.466 0.000 0.856 96 R HN 0.275 nan 8.270 nan 0.000 0.437 97 C N -0.313 118.894 119.300 -0.156 0.000 2.425 97 C HA -0.083 4.376 4.460 -0.002 0.000 0.277 97 C C 2.859 177.741 174.990 -0.180 0.000 1.280 97 C CA 0.723 59.680 59.018 -0.101 0.000 1.744 97 C CB -0.944 26.788 27.740 -0.013 0.000 1.989 97 C HN 0.606 nan 8.230 nan 0.000 0.491 98 A N -0.162 122.421 122.820 -0.395 0.000 1.933 98 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 98 A C 2.016 179.394 177.584 -0.344 0.000 1.175 98 A CA 1.459 53.138 52.037 -0.596 0.000 0.628 98 A CB -0.513 17.614 19.000 -1.454 0.000 0.814 98 A HN 0.502 nan 8.150 nan 0.000 0.444 99 L N -0.117 121.068 121.223 -0.064 0.000 2.109 99 L HA -0.009 4.330 4.340 -0.002 0.000 0.207 99 L C 2.176 179.111 176.870 0.109 0.000 1.086 99 L CA 1.414 56.381 54.840 0.211 0.000 0.760 99 L CB -0.368 41.886 42.059 0.325 0.000 0.910 99 L HN 0.426 nan 8.230 nan 0.000 0.437 100 I N -0.332 120.295 120.570 0.095 0.000 2.208 100 I HA -0.359 3.810 4.170 -0.002 0.000 0.245 100 I C 2.259 178.416 176.117 0.067 0.000 1.097 100 I CA 1.844 63.189 61.300 0.074 0.000 1.363 100 I CB -0.539 37.492 38.000 0.051 0.000 1.051 100 I HN 0.447 nan 8.210 nan 0.000 0.413 101 N N 0.824 119.540 118.700 0.026 0.000 2.069 101 N HA -0.214 4.525 4.740 -0.002 0.000 0.191 101 N C 2.056 177.640 175.510 0.123 0.000 1.031 101 N CA 1.514 54.601 53.050 0.062 0.000 0.852 101 N CB -0.030 38.482 38.487 0.041 0.000 1.018 101 N HN 0.169 nan 8.380 nan 0.000 0.423 102 M N -0.250 119.370 119.600 0.034 0.000 2.080 102 M HA -0.177 4.302 4.480 -0.002 0.000 0.260 102 M C 2.083 178.335 176.300 -0.080 0.000 1.068 102 M CA 1.229 56.463 55.300 -0.109 0.000 1.109 102 M CB -0.298 32.124 32.600 -0.297 0.000 1.342 102 M HN 0.087 nan 8.290 nan 0.000 0.405 103 V N -0.051 119.852 119.914 -0.019 0.000 2.332 103 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 103 V C 2.136 178.261 176.094 0.052 0.000 1.055 103 V CA 1.991 64.287 62.300 -0.006 0.000 1.038 103 V CB -0.831 30.994 31.823 0.003 0.000 0.651 103 V HN 0.369 nan 8.190 nan 0.000 0.450 104 F N 0.506 120.447 119.950 -0.016 0.000 2.126 104 F HA -0.256 4.270 4.527 -0.002 0.000 0.299 104 F C 2.595 178.417 175.800 0.036 0.000 1.096 104 F CA 2.431 60.445 58.000 0.022 0.000 1.255 104 F CB -0.152 38.880 39.000 0.054 0.000 0.997 104 F HN 0.124 nan 8.300 nan 0.000 0.479 105 Q N -0.154 119.801 119.800 0.258 0.000 2.096 105 Q HA -0.146 4.193 4.340 -0.002 0.000 0.197 105 Q C 1.970 178.009 176.000 0.064 0.000 0.964 105 Q CA 1.710 57.630 55.803 0.195 0.000 0.838 105 Q CB -0.021 28.869 28.738 0.253 0.000 0.906 105 Q HN 0.635 nan 8.270 nan 0.000 0.444 106 M N -2.521 117.076 119.600 -0.005 0.000 2.306 106 M HA 0.374 4.853 4.480 -0.002 0.000 0.292 106 M C 0.393 176.666 176.300 -0.046 0.000 1.018 106 M CA 0.582 55.864 55.300 -0.030 0.000 1.007 106 M CB 1.349 33.900 32.600 -0.083 0.000 1.510 106 M HN 0.079 nan 8.290 nan 0.000 0.537 107 G N 1.778 110.540 108.800 -0.063 0.000 2.755 107 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.686 107 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.686 107 G C -0.085 174.780 174.900 -0.057 0.000 1.427 107 G CA 0.031 45.093 45.100 -0.064 0.000 0.873 107 G HN 0.520 nan 8.290 nan 0.000 0.580 108 E N -0.241 119.930 120.200 -0.049 0.000 2.049 108 E HA -0.193 4.156 4.350 -0.002 0.000 0.198 108 E C 2.768 179.352 176.600 -0.027 0.000 1.007 108 E CA 2.181 58.557 56.400 -0.040 0.000 0.809 108 E CB -0.170 29.509 29.700 -0.034 0.000 0.749 108 E HN 0.652 nan 8.360 nan 0.000 0.450 109 T N -0.235 114.308 114.554 -0.018 0.000 2.674 109 T HA -0.146 4.204 4.350 -0.002 0.000 0.265 109 T C 1.788 176.502 174.700 0.023 0.000 1.039 109 T CA 1.296 63.397 62.100 0.002 0.000 1.150 109 T CB -0.672 68.197 68.868 0.000 0.000 0.864 109 T HN 0.378 nan 8.240 nan 0.000 0.427 110 G N 1.058 109.869 108.800 0.018 0.000 2.446 110 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.217 110 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.217 110 G C 1.709 176.654 174.900 0.076 0.000 1.168 110 G CA 1.055 46.192 45.100 0.062 0.000 0.771 110 G HN 0.447 nan 8.290 nan 0.000 0.551 111 V N 1.538 121.400 119.914 -0.085 0.000 2.427 111 V HA -0.062 4.057 4.120 -0.002 0.000 0.248 111 V C 3.271 179.356 176.094 -0.014 0.000 1.051 111 V CA 1.742 63.908 62.300 -0.223 0.000 1.048 111 V CB -0.802 30.860 31.823 -0.268 0.000 0.666 111 V HN 0.464 nan 8.190 nan 0.000 0.456 112 A N 0.631 123.463 122.820 0.020 0.000 2.178 112 A HA -0.051 4.268 4.320 -0.002 0.000 0.218 112 A C 2.227 179.870 177.584 0.098 0.000 1.157 112 A CA 1.544 53.609 52.037 0.047 0.000 0.689 112 A CB -0.826 18.188 19.000 0.023 0.000 0.787 112 A HN 0.559 nan 8.150 nan 0.000 0.465 113 G N -1.952 106.947 108.800 0.165 0.000 2.712 113 G HA2 0.094 4.054 3.960 -0.002 0.000 0.212 113 G HA3 0.094 4.054 3.960 -0.002 0.000 0.212 113 G C 0.565 175.585 174.900 0.200 0.000 1.142 113 G CA -0.082 45.117 45.100 0.164 0.000 0.789 113 G HN 0.482 nan 8.290 nan 0.000 0.535 114 F N 2.124 122.055 119.950 -0.032 0.000 2.833 114 F HA 0.151 4.676 4.527 -0.003 0.000 0.327 114 F C 2.039 177.818 175.800 -0.035 0.000 1.184 114 F CA -0.589 57.391 58.000 -0.033 0.000 1.328 114 F CB -0.070 38.896 39.000 -0.057 0.000 1.440 114 F HN -0.039 nan 8.300 nan 0.000 0.569 115 T N -0.216 114.394 114.554 0.092 0.000 2.592 115 T HA -0.296 4.053 4.350 -0.002 0.000 0.267 115 T C 1.980 176.694 174.700 0.023 0.000 1.060 115 T CA 1.892 64.017 62.100 0.042 0.000 1.167 115 T CB -0.136 68.739 68.868 0.011 0.000 0.863 115 T HN 0.418 nan 8.240 nan 0.000 0.431 116 N N 0.824 119.528 118.700 0.006 0.000 2.142 116 N HA -0.025 4.714 4.740 -0.002 0.000 0.186 116 N C 2.227 177.736 175.510 -0.002 0.000 1.023 116 N CA 1.147 54.192 53.050 -0.008 0.000 0.852 116 N CB -0.470 38.002 38.487 -0.024 0.000 0.998 116 N HN 0.321 nan 8.380 nan 0.000 0.424 117 S N 1.576 117.294 115.700 0.031 0.000 2.383 117 S HA 0.037 4.506 4.470 -0.002 0.000 0.227 117 S C 2.205 176.788 174.600 -0.028 0.000 1.026 117 S CA 0.523 58.736 58.200 0.022 0.000 0.981 117 S CB -0.263 62.995 63.200 0.098 0.000 0.818 117 S HN 0.235 nan 8.310 nan 0.000 0.472 118 L N 1.053 122.275 121.223 -0.001 0.000 2.012 118 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 118 L C 2.942 179.790 176.870 -0.036 0.000 1.073 118 L CA 1.250 56.075 54.840 -0.025 0.000 0.748 118 L CB -0.494 41.572 42.059 0.011 0.000 0.891 118 L HN 0.238 nan 8.230 nan 0.000 0.431 119 R N 0.176 120.658 120.500 -0.030 0.000 2.083 119 R HA -0.167 4.172 4.340 -0.002 0.000 0.237 119 R C 2.248 178.503 176.300 -0.074 0.000 1.137 119 R CA 1.823 57.897 56.100 -0.042 0.000 0.951 119 R CB -0.341 29.939 30.300 -0.032 0.000 0.851 119 R HN 0.356 nan 8.270 nan 0.000 0.434 120 M N 0.263 119.815 119.600 -0.080 0.000 2.175 120 M HA -0.162 4.317 4.480 -0.002 0.000 0.264 120 M C 2.313 178.506 176.300 -0.179 0.000 1.063 120 M CA 1.409 56.637 55.300 -0.120 0.000 1.119 120 M CB -0.167 32.380 32.600 -0.088 0.000 1.377 120 M HN 0.111 nan 8.290 nan 0.000 0.415 121 L N -0.574 120.572 121.223 -0.130 0.000 2.046 121 L HA -0.232 4.108 4.340 -0.002 0.000 0.208 121 L C 2.596 179.390 176.870 -0.126 0.000 1.077 121 L CA 1.313 56.098 54.840 -0.091 0.000 0.747 121 L CB -0.657 41.367 42.059 -0.058 0.000 0.896 121 L HN 0.385 nan 8.230 nan 0.000 0.432 122 Q N -0.240 119.507 119.800 -0.089 0.000 2.170 122 Q HA -0.249 4.090 4.340 -0.002 0.000 0.203 122 Q C 2.036 177.953 176.000 -0.138 0.000 0.976 122 Q CA 1.402 57.163 55.803 -0.070 0.000 0.858 122 Q CB 0.047 28.760 28.738 -0.041 0.000 0.907 122 Q HN 0.566 nan 8.270 nan 0.000 0.433 123 Q N -0.103 119.579 119.800 -0.196 0.000 2.472 123 Q HA -0.020 4.319 4.340 -0.002 0.000 0.208 123 Q C -0.347 175.421 176.000 -0.387 0.000 0.958 123 Q CA 0.240 55.907 55.803 -0.228 0.000 0.932 123 Q CB 0.368 28.994 28.738 -0.187 0.000 1.007 123 Q HN 0.151 nan 8.270 nan 0.000 0.508 124 K N 0.135 120.132 120.400 -0.671 0.000 3.129 124 K HA -0.203 4.116 4.320 -0.002 0.000 0.273 124 K C -0.819 174.935 176.600 -1.410 0.000 1.123 124 K CA 0.517 55.951 56.287 -1.422 0.000 0.800 124 K CB -1.340 30.657 32.500 -0.839 0.000 1.238 124 K HN 0.259 nan 8.250 nan 0.000 0.492 125 R N 0.321 120.311 120.500 -0.849 0.000 3.570 125 R HA 0.102 4.441 4.340 -0.002 0.000 0.233 125 R C 0.713 176.854 176.300 -0.266 0.000 1.492 125 R CA -0.357 55.463 56.100 -0.466 0.000 1.504 125 R CB -0.177 29.972 30.300 -0.251 0.000 1.314 125 R HN 0.284 nan 8.270 nan 0.000 0.687 126 W N 0.871 122.168 121.300 -0.006 0.000 2.333 126 W HA -0.206 4.454 4.660 -0.000 0.000 0.316 126 W C 1.159 177.687 176.519 0.015 0.000 1.215 126 W CA 0.760 58.111 57.345 0.009 0.000 1.278 126 W CB -0.114 29.361 29.460 0.026 0.000 1.154 126 W HN 0.400 nan 8.180 nan 0.000 0.486 127 D N 0.044 120.579 120.400 0.224 0.000 2.117 127 D HA -0.163 4.476 4.640 -0.002 0.000 0.197 127 D C 1.790 178.138 176.300 0.081 0.000 0.987 127 D CA 1.688 55.769 54.000 0.136 0.000 0.829 127 D CB -0.230 40.627 40.800 0.096 0.000 0.961 127 D HN 0.139 nan 8.370 nan 0.000 0.460 128 E N 0.548 120.771 120.200 0.039 0.000 2.051 128 E HA -0.102 4.247 4.350 -0.002 0.000 0.192 128 E C 2.025 178.636 176.600 0.019 0.000 0.991 128 E CA 1.180 57.585 56.400 0.010 0.000 0.799 128 E CB -0.302 29.382 29.700 -0.027 0.000 0.748 128 E HN 0.259 nan 8.360 nan 0.000 0.449 129 A N 1.046 123.883 122.820 0.028 0.000 1.933 129 A HA -0.089 4.230 4.320 -0.002 0.000 0.218 129 A C 2.360 179.988 177.584 0.072 0.000 1.175 129 A CA 1.784 53.839 52.037 0.029 0.000 0.628 129 A CB -0.817 18.191 19.000 0.013 0.000 0.814 129 A HN 0.285 nan 8.150 nan 0.000 0.444 130 A N -0.619 122.269 122.820 0.115 0.000 1.902 130 A HA 0.014 4.333 4.320 -0.002 0.000 0.217 130 A C 2.228 179.856 177.584 0.073 0.000 1.181 130 A CA 1.705 53.824 52.037 0.137 0.000 0.623 130 A CB -0.888 18.203 19.000 0.151 0.000 0.818 130 A HN 0.359 nan 8.150 nan 0.000 0.443 131 V N 1.085 121.022 119.914 0.038 0.000 2.295 131 V HA -0.278 3.842 4.120 -0.002 0.000 0.246 131 V C 2.510 178.590 176.094 -0.023 0.000 1.049 131 V CA 2.198 64.492 62.300 -0.009 0.000 1.024 131 V CB -0.883 30.936 31.823 -0.006 0.000 0.648 131 V HN 0.741 nan 8.190 nan 0.000 0.447 132 N N 0.022 118.726 118.700 0.007 0.000 2.120 132 N HA -0.136 4.603 4.740 -0.002 0.000 0.188 132 N C 1.908 177.453 175.510 0.059 0.000 1.024 132 N CA 1.384 54.441 53.050 0.011 0.000 0.852 132 N CB -0.069 38.426 38.487 0.013 0.000 1.003 132 N HN 0.421 nan 8.380 nan 0.000 0.424 133 L N 0.806 122.114 121.223 0.142 0.000 2.131 133 L HA -0.120 4.219 4.340 -0.002 0.000 0.210 133 L C 2.474 179.522 176.870 0.297 0.000 1.092 133 L CA 1.136 56.180 54.840 0.340 0.000 0.759 133 L CB -0.348 41.972 42.059 0.435 0.000 0.903 133 L HN 0.177 nan 8.230 nan 0.000 0.435 134 A N -0.906 121.909 122.820 -0.008 0.000 2.119 134 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 134 A C 1.437 178.817 177.584 -0.341 0.000 1.153 134 A CA 0.818 52.569 52.037 -0.476 0.000 0.692 134 A CB -0.198 18.273 19.000 -0.882 0.000 0.799 134 A HN 0.079 nan 8.150 nan 0.000 0.458 135 K N 1.661 121.993 120.400 -0.112 0.000 2.751 135 K HA 0.228 4.547 4.320 -0.002 0.000 0.252 135 K C -0.575 176.027 176.600 0.004 0.000 1.277 135 K CA 0.353 56.606 56.287 -0.057 0.000 1.226 135 K CB -0.266 32.201 32.500 -0.054 0.000 1.658 135 K HN 0.499 nan 8.250 nan 0.000 0.303 136 S N -1.876 113.884 115.700 0.101 0.000 2.570 136 S HA 0.364 4.833 4.470 -0.002 0.000 0.270 136 S C 0.607 175.350 174.600 0.238 0.000 1.149 136 S CA -1.163 57.132 58.200 0.159 0.000 0.837 136 S CB 1.685 65.097 63.200 0.353 0.000 1.124 136 S HN 0.331 nan 8.310 nan 0.000 0.465 137 R N -0.209 120.416 120.500 0.209 0.000 2.091 137 R HA -0.148 4.191 4.340 -0.002 0.000 0.238 137 R C 1.866 178.347 176.300 0.302 0.000 1.136 137 R CA 2.184 58.410 56.100 0.210 0.000 0.959 137 R CB -0.482 29.921 30.300 0.171 0.000 0.856 137 R HN 0.814 nan 8.270 nan 0.000 0.437 138 W N 0.610 122.042 121.300 0.221 0.000 2.302 138 W HA -0.327 4.333 4.660 -0.000 0.000 0.320 138 W C 1.934 178.596 176.519 0.238 0.000 1.241 138 W CA 2.099 59.593 57.345 0.249 0.000 1.264 138 W CB -1.005 28.674 29.460 0.364 0.000 1.154 138 W HN 0.214 nan 8.180 nan 0.000 0.483 139 Y N 1.422 121.726 120.300 0.006 0.000 2.200 139 Y HA -0.199 4.351 4.550 -0.001 0.000 0.290 139 Y C 2.173 177.984 175.900 -0.148 0.000 1.137 139 Y CA 2.667 60.601 58.100 -0.276 0.000 1.163 139 Y CB -0.903 37.496 38.460 -0.102 0.000 0.988 139 Y HN 0.023 nan 8.280 nan 0.000 0.518 140 N N -0.604 118.188 118.700 0.153 0.000 2.244 140 N HA -0.169 4.570 4.740 -0.002 0.000 0.183 140 N C 1.632 177.118 175.510 -0.040 0.000 1.016 140 N CA 1.176 54.257 53.050 0.052 0.000 0.866 140 N CB -0.114 38.445 38.487 0.119 0.000 0.980 140 N HN 0.254 nan 8.380 nan 0.000 0.430 141 Q N -0.397 119.398 119.800 -0.009 0.000 2.163 141 Q HA 0.082 4.421 4.340 -0.002 0.000 0.198 141 Q C 0.283 176.240 176.000 -0.071 0.000 0.954 141 Q CA 1.026 56.821 55.803 -0.013 0.000 0.851 141 Q CB 0.115 28.886 28.738 0.056 0.000 0.928 141 Q HN 0.433 nan 8.270 nan 0.000 0.459 142 T N -2.884 111.580 114.554 -0.149 0.000 3.542 142 T HA 0.313 4.662 4.350 -0.002 0.000 0.276 142 T C -2.349 172.132 174.700 -0.365 0.000 1.412 142 T CA -1.518 60.470 62.100 -0.187 0.000 1.664 142 T CB 1.212 70.030 68.868 -0.084 0.000 0.863 142 T HN -0.072 nan 8.240 nan 0.000 0.661 143 P HA -0.143 nan 4.420 nan 0.000 0.215 143 P C 1.186 178.202 177.300 -0.474 0.000 1.157 143 P CA 1.314 64.014 63.100 -0.666 0.000 0.868 143 P CB 0.069 31.415 31.700 -0.589 0.000 0.788 144 N N -0.636 117.890 118.700 -0.289 0.000 2.142 144 N HA -0.137 4.602 4.740 -0.002 0.000 0.186 144 N C 2.112 177.516 175.510 -0.178 0.000 1.023 144 N CA 0.609 53.538 53.050 -0.202 0.000 0.852 144 N CB -0.345 38.056 38.487 -0.144 0.000 0.998 144 N HN 0.083 nan 8.380 nan 0.000 0.424 145 R N 1.272 121.682 120.500 -0.151 0.000 2.073 145 R HA -0.067 4.272 4.340 -0.002 0.000 0.234 145 R C 2.190 178.430 176.300 -0.100 0.000 1.134 145 R CA 1.433 57.490 56.100 -0.072 0.000 0.952 145 R CB -0.266 30.047 30.300 0.023 0.000 0.850 145 R HN 0.163 nan 8.270 nan 0.000 0.433 146 A N 2.353 124.948 122.820 -0.375 0.000 1.908 146 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 146 A C 2.084 179.539 177.584 -0.214 0.000 1.181 146 A CA 1.949 53.560 52.037 -0.710 0.000 0.627 146 A CB -0.640 17.524 19.000 -1.394 0.000 0.818 146 A HN 0.589 nan 8.150 nan 0.000 0.445 147 K N -0.573 119.734 120.400 -0.156 0.000 2.211 147 K HA -0.096 4.223 4.320 -0.002 0.000 0.203 147 K C 1.989 178.596 176.600 0.012 0.000 1.050 147 K CA 1.157 57.447 56.287 0.005 0.000 0.945 147 K CB -0.270 32.238 32.500 0.013 0.000 0.732 147 K HN 0.423 nan 8.250 nan 0.000 0.451 148 R N 0.789 121.260 120.500 -0.047 0.000 2.066 148 R HA -0.047 4.292 4.340 -0.002 0.000 0.232 148 R C 2.406 178.775 176.300 0.114 0.000 1.131 148 R CA 1.445 57.494 56.100 -0.086 0.000 0.955 148 R CB -0.380 29.705 30.300 -0.358 0.000 0.851 148 R HN 0.036 nan 8.270 nan 0.000 0.432 149 V N 1.350 121.386 119.914 0.203 0.000 2.358 149 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 149 V C 2.255 178.484 176.094 0.224 0.000 1.047 149 V CA 1.643 64.087 62.300 0.240 0.000 1.035 149 V CB -0.355 31.727 31.823 0.432 0.000 0.658 149 V HN 0.275 nan 8.190 nan 0.000 0.452 150 I N -0.084 120.687 120.570 0.335 0.000 2.226 150 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 150 I C 2.537 178.802 176.117 0.246 0.000 1.100 150 I CA 1.819 63.351 61.300 0.386 0.000 1.374 150 I CB -0.559 37.641 38.000 0.334 0.000 1.057 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N -0.053 114.587 114.554 0.144 0.000 2.833 151 T HA -0.158 4.191 4.350 -0.002 0.000 0.269 151 T C 1.866 176.586 174.700 0.034 0.000 1.054 151 T CA 1.910 64.059 62.100 0.082 0.000 1.135 151 T CB -0.283 68.614 68.868 0.049 0.000 0.869 151 T HN 0.385 nan 8.240 nan 0.000 0.466 152 T N 1.319 115.878 114.554 0.009 0.000 2.746 152 T HA 0.009 4.358 4.350 -0.002 0.000 0.267 152 T C 1.572 176.141 174.700 -0.219 0.000 1.039 152 T CA 1.017 63.025 62.100 -0.154 0.000 1.142 152 T CB -0.475 68.270 68.868 -0.204 0.000 0.866 152 T HN 0.412 nan 8.240 nan 0.000 0.444 153 F N 0.810 120.704 119.950 -0.093 0.000 2.206 153 F HA 0.062 4.589 4.527 -0.001 0.000 0.298 153 F C 2.800 178.485 175.800 -0.192 0.000 1.090 153 F CA 0.518 58.437 58.000 -0.135 0.000 1.323 153 F CB -0.039 38.989 39.000 0.047 0.000 1.028 153 F HN -0.053 nan 8.300 nan 0.000 0.492 154 R N 0.211 120.792 120.500 0.135 0.000 2.073 154 R HA -0.155 4.184 4.340 -0.002 0.000 0.234 154 R C 2.221 178.461 176.300 -0.100 0.000 1.134 154 R CA 2.107 58.256 56.100 0.082 0.000 0.952 154 R CB -0.432 29.939 30.300 0.119 0.000 0.850 154 R HN 0.345 nan 8.270 nan 0.000 0.433 155 T N -4.627 109.841 114.554 -0.143 0.000 3.039 155 T HA 0.183 4.532 4.350 -0.002 0.000 0.250 155 T C 1.363 175.889 174.700 -0.289 0.000 1.052 155 T CA 0.667 62.662 62.100 -0.174 0.000 1.125 155 T CB 0.578 69.391 68.868 -0.091 0.000 0.908 155 T HN 0.398 nan 8.240 nan 0.000 0.473 156 G N 1.143 109.719 108.800 -0.373 0.000 2.148 156 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.254 156 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.254 156 G C 0.173 174.855 174.900 -0.363 0.000 0.981 156 G CA 0.483 45.329 45.100 -0.424 0.000 0.670 156 G HN 1.577 nan 8.290 nan 0.000 0.528 157 V N -5.259 114.474 119.914 -0.302 0.000 3.126 157 V HA 0.852 4.971 4.120 -0.002 0.000 0.314 157 V C 0.734 176.708 176.094 -0.201 0.000 1.138 157 V CA -1.358 60.806 62.300 -0.226 0.000 1.034 157 V CB 1.308 33.088 31.823 -0.071 0.000 1.075 157 V HN 0.229 nan 8.190 nan 0.000 0.442 158 W N -0.459 120.839 121.300 -0.004 0.000 3.388 158 W HA 0.259 4.919 4.660 -0.001 0.000 0.324 158 W C 1.300 177.876 176.519 0.094 0.000 1.250 158 W CA -0.098 57.274 57.345 0.045 0.000 1.809 158 W CB 0.147 29.615 29.460 0.012 0.000 1.083 158 W HN 0.691 nan 8.180 nan 0.000 0.685 159 D N 0.799 121.338 120.400 0.231 0.000 2.158 159 D HA -0.242 4.397 4.640 -0.002 0.000 0.197 159 D C 2.208 178.588 176.300 0.132 0.000 0.995 159 D CA 1.746 55.838 54.000 0.154 0.000 0.846 159 D CB -0.707 40.140 40.800 0.079 0.000 0.941 159 D HN 0.203 nan 8.370 nan 0.000 0.456 160 A N -0.397 122.502 122.820 0.130 0.000 2.070 160 A HA -0.168 4.151 4.320 -0.002 0.000 0.220 160 A C 1.469 178.949 177.584 -0.174 0.000 1.159 160 A CA 0.945 52.965 52.037 -0.029 0.000 0.656 160 A CB -0.648 18.304 19.000 -0.080 0.000 0.800 160 A HN 0.309 nan 8.150 nan 0.000 0.453 161 Y N -1.807 118.562 120.300 0.115 0.000 2.458 161 Y HA 0.169 4.718 4.550 -0.002 0.000 0.256 161 Y C 2.069 177.995 175.900 0.045 0.000 1.159 161 Y CA 0.410 58.565 58.100 0.091 0.000 1.261 161 Y CB 0.438 38.983 38.460 0.142 0.000 1.119 161 Y HN 0.060 nan 8.280 nan 0.000 0.524 162 K N 0.745 121.237 120.400 0.152 0.000 2.062 162 K HA -0.063 4.256 4.320 -0.002 0.000 0.205 162 K C 1.523 178.148 176.600 0.042 0.000 1.051 162 K CA 1.035 57.375 56.287 0.088 0.000 0.941 162 K CB -0.310 32.237 32.500 0.079 0.000 0.719 162 K HN 0.241 nan 8.250 nan 0.000 0.440 163 N N 0.427 119.140 118.700 0.022 0.000 2.013 163 N HA -0.145 4.594 4.740 -0.002 0.000 0.195 163 N C 0.596 176.102 175.510 -0.006 0.000 1.051 163 N CA 0.818 53.866 53.050 -0.003 0.000 0.851 163 N CB -0.475 37.996 38.487 -0.026 0.000 1.044 163 N HN 0.002 nan 8.380 nan 0.000 0.422 164 L N 0.000 121.213 121.223 -0.017 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 164 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502