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 3ix4_1_H DATA FIRST_RESID 1 DATA SEQUENCE MALVDGFLEL ERSSGKLEWS AILQKMASDL GFSKILFGLL PKDSQDYENA DATA SEQUENCE FIVGNYPAAW REHYDRAGYA RVDPTVSHCT QSVLPIFWEP SIYQTRKQHE DATA SEQUENCE FFEEASAAGL VYGLTMPLHG ARGELGALSL SVEAENRAEA NRFMESVLPT DATA SEQUENCE LWMLKDYALQ SGAGLAFE 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 0.000 176.327 176.300 0.044 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.645 32.600 0.074 0.000 1.302 2 A N 1.302 124.137 122.820 0.026 0.000 2.067 2 A HA -0.028 4.291 4.320 -0.001 0.000 0.219 2 A C 1.686 179.269 177.584 -0.002 0.000 1.158 2 A CA 1.525 53.565 52.037 0.005 0.000 0.661 2 A CB -0.256 18.743 19.000 -0.002 0.000 0.801 2 A HN 0.814 nan 8.150 nan 0.000 0.452 3 L N 0.468 121.710 121.223 0.031 0.000 2.046 3 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 3 L C 2.115 179.024 176.870 0.064 0.000 1.077 3 L CA 2.583 57.453 54.840 0.050 0.000 0.747 3 L CB -0.217 41.898 42.059 0.093 0.000 0.896 3 L HN 0.365 nan 8.230 nan 0.000 0.432 4 V N -4.440 115.547 119.914 0.121 0.000 3.621 4 V HA 0.100 4.220 4.120 -0.001 0.000 0.285 4 V C 1.854 177.955 176.094 0.012 0.000 1.346 4 V CA 0.726 63.160 62.300 0.223 0.000 1.104 4 V CB -0.623 31.411 31.823 0.352 0.000 0.913 4 V HN 0.449 nan 8.190 nan 0.000 0.432 5 D N 2.825 123.197 120.400 -0.046 0.000 2.133 5 D HA -0.178 4.461 4.640 -0.001 0.000 0.192 5 D C 2.199 178.407 176.300 -0.155 0.000 1.001 5 D CA 2.534 56.490 54.000 -0.073 0.000 0.844 5 D CB -0.536 40.225 40.800 -0.065 0.000 0.944 5 D HN 0.435 nan 8.370 nan 0.000 0.447 6 G N -1.021 107.605 108.800 -0.290 0.000 2.442 6 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.219 6 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.219 6 G C 1.325 175.998 174.900 -0.378 0.000 1.141 6 G CA 0.788 45.666 45.100 -0.371 0.000 0.763 6 G HN 0.321 nan 8.290 nan 0.000 0.554 7 F N 0.797 120.564 119.950 -0.306 0.000 2.408 7 F HA 0.095 4.622 4.527 -0.001 0.000 0.300 7 F C 2.479 178.093 175.800 -0.310 0.000 1.090 7 F CA 0.270 57.990 58.000 -0.467 0.000 1.427 7 F CB -0.316 37.973 39.000 -1.185 0.000 1.070 7 F HN 0.058 nan 8.300 nan 0.000 0.549 8 L N -0.448 120.740 121.223 -0.058 0.000 2.191 8 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 8 L C 2.307 179.189 176.870 0.020 0.000 1.103 8 L CA 0.894 55.741 54.840 0.011 0.000 0.769 8 L CB -0.593 41.473 42.059 0.011 0.000 0.908 8 L HN 0.048 nan 8.230 nan 0.000 0.438 9 E N 0.471 120.657 120.200 -0.023 0.000 2.209 9 E HA -0.184 4.166 4.350 -0.001 0.000 0.196 9 E C 2.326 178.930 176.600 0.007 0.000 0.993 9 E CA 0.986 57.374 56.400 -0.021 0.000 0.819 9 E CB -0.229 29.432 29.700 -0.064 0.000 0.745 9 E HN 0.519 nan 8.360 nan 0.000 0.477 10 L N 0.888 122.118 121.223 0.011 0.000 2.079 10 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 10 L C 2.373 179.393 176.870 0.250 0.000 1.081 10 L CA 1.114 55.990 54.840 0.061 0.000 0.752 10 L CB -0.232 41.874 42.059 0.079 0.000 0.896 10 L HN 0.004 nan 8.230 nan 0.000 0.433 11 E N 0.142 120.452 120.200 0.184 0.000 2.216 11 E HA -0.096 4.254 4.350 -0.001 0.000 0.192 11 E C 1.091 177.761 176.600 0.116 0.000 0.988 11 E CA 0.643 57.138 56.400 0.158 0.000 0.834 11 E CB 0.085 29.863 29.700 0.130 0.000 0.772 11 E HN 0.241 nan 8.360 nan 0.000 0.479 12 R N 0.970 121.526 120.500 0.093 0.000 4.394 12 R HA 0.112 4.451 4.340 -0.001 0.000 0.257 12 R C -0.422 175.921 176.300 0.071 0.000 1.727 12 R CA -0.137 56.002 56.100 0.065 0.000 1.497 12 R CB 0.106 30.430 30.300 0.039 0.000 1.406 12 R HN -0.018 nan 8.270 nan 0.000 0.745 13 S N -1.776 113.989 115.700 0.108 0.000 2.599 13 S HA 0.614 5.084 4.470 -0.001 0.000 0.294 13 S C -0.386 174.271 174.600 0.095 0.000 1.094 13 S CA -0.947 57.322 58.200 0.114 0.000 0.931 13 S CB 2.043 65.355 63.200 0.187 0.000 1.093 13 S HN 0.123 nan 8.310 nan 0.000 0.488 14 S N 0.486 116.232 115.700 0.078 0.000 2.594 14 S HA 0.786 5.255 4.470 -0.001 0.000 0.322 14 S C 0.531 175.169 174.600 0.063 0.000 1.085 14 S CA -0.144 58.089 58.200 0.054 0.000 1.116 14 S CB -0.050 63.173 63.200 0.038 0.000 0.979 14 S HN 2.436 nan 8.310 nan 0.000 0.465 15 G N 2.731 111.562 108.800 0.051 0.000 2.756 15 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.678 15 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.678 15 G C 0.209 175.171 174.900 0.104 0.000 1.349 15 G CA -0.087 45.045 45.100 0.053 0.000 0.847 15 G HN 0.802 nan 8.290 nan 0.000 0.548 16 K N -0.525 119.939 120.400 0.106 0.000 2.057 16 K HA 0.038 4.358 4.320 -0.001 0.000 0.206 16 K C 2.550 179.261 176.600 0.185 0.000 1.050 16 K CA 1.437 57.826 56.287 0.171 0.000 0.935 16 K CB -0.209 32.386 32.500 0.158 0.000 0.715 16 K HN 0.433 nan 8.250 nan 0.000 0.439 17 L N 1.870 123.165 121.223 0.119 0.000 2.012 17 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 17 L C 2.113 179.042 176.870 0.097 0.000 1.073 17 L CA 2.041 56.936 54.840 0.092 0.000 0.748 17 L CB -0.823 41.273 42.059 0.061 0.000 0.891 17 L HN 0.395 nan 8.230 nan 0.000 0.431 18 E N -1.349 118.914 120.200 0.106 0.000 2.072 18 E HA -0.287 4.063 4.350 -0.001 0.000 0.191 18 E C 2.089 178.756 176.600 0.111 0.000 0.985 18 E CA 1.426 57.879 56.400 0.088 0.000 0.801 18 E CB -0.384 29.364 29.700 0.081 0.000 0.750 18 E HN 0.576 nan 8.360 nan 0.000 0.452 19 W N 1.648 122.940 121.300 -0.014 0.000 2.335 19 W HA -0.251 4.409 4.660 -0.001 0.000 0.311 19 W C 2.706 179.198 176.519 -0.044 0.000 1.213 19 W CA 2.752 60.078 57.345 -0.031 0.000 1.274 19 W CB -0.409 29.032 29.460 -0.031 0.000 1.148 19 W HN 0.161 nan 8.180 nan 0.000 0.498 20 S N 0.155 115.970 115.700 0.192 0.000 2.382 20 S HA -0.202 4.267 4.470 -0.001 0.000 0.228 20 S C 1.986 176.542 174.600 -0.073 0.000 1.027 20 S CA 1.487 59.710 58.200 0.038 0.000 0.991 20 S CB -1.282 61.978 63.200 0.100 0.000 0.823 20 S HN 0.305 nan 8.310 nan 0.000 0.469 21 A N 1.868 124.665 122.820 -0.037 0.000 1.902 21 A HA 0.104 4.423 4.320 -0.001 0.000 0.217 21 A C 2.224 179.745 177.584 -0.104 0.000 1.181 21 A CA 1.417 53.424 52.037 -0.050 0.000 0.623 21 A CB -0.790 18.199 19.000 -0.018 0.000 0.818 21 A HN 0.573 nan 8.150 nan 0.000 0.443 22 I N -1.041 119.433 120.570 -0.160 0.000 2.202 22 I HA -0.203 3.967 4.170 -0.001 0.000 0.242 22 I C 2.394 178.346 176.117 -0.275 0.000 1.091 22 I CA 1.037 62.213 61.300 -0.207 0.000 1.368 22 I CB -0.256 37.603 38.000 -0.235 0.000 1.058 22 I HN 0.353 nan 8.210 nan 0.000 0.410 23 L N 0.565 121.525 121.223 -0.439 0.000 2.046 23 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 23 L C 2.511 179.251 176.870 -0.216 0.000 1.077 23 L CA 1.896 56.472 54.840 -0.440 0.000 0.747 23 L CB -0.687 40.929 42.059 -0.738 0.000 0.896 23 L HN 0.237 nan 8.230 nan 0.000 0.432 24 Q N -0.752 118.954 119.800 -0.155 0.000 2.124 24 Q HA -0.268 4.072 4.340 -0.001 0.000 0.202 24 Q C 2.271 178.247 176.000 -0.040 0.000 0.977 24 Q CA 1.911 57.678 55.803 -0.059 0.000 0.850 24 Q CB -0.222 28.500 28.738 -0.025 0.000 0.901 24 Q HN 0.480 nan 8.270 nan 0.000 0.429 25 K N 0.576 120.936 120.400 -0.067 0.000 2.057 25 K HA -0.114 4.206 4.320 -0.001 0.000 0.206 25 K C 2.043 178.611 176.600 -0.053 0.000 1.050 25 K CA 1.091 57.345 56.287 -0.054 0.000 0.935 25 K CB 0.030 32.490 32.500 -0.067 0.000 0.715 25 K HN 0.185 nan 8.250 nan 0.000 0.439 26 M N 0.191 119.744 119.600 -0.079 0.000 2.117 26 M HA -0.155 4.325 4.480 -0.001 0.000 0.262 26 M C 2.367 178.669 176.300 0.004 0.000 1.065 26 M CA 1.695 56.956 55.300 -0.065 0.000 1.114 26 M CB -0.312 32.238 32.600 -0.083 0.000 1.361 26 M HN 0.244 nan 8.290 nan 0.000 0.408 27 A N -0.626 122.206 122.820 0.020 0.000 1.898 27 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 27 A C 2.275 179.965 177.584 0.176 0.000 1.181 27 A CA 2.109 54.211 52.037 0.108 0.000 0.620 27 A CB -0.874 18.166 19.000 0.068 0.000 0.819 27 A HN 0.455 nan 8.150 nan 0.000 0.442 28 S N -0.238 115.513 115.700 0.085 0.000 2.382 28 S HA -0.178 4.292 4.470 -0.001 0.000 0.228 28 S C 1.522 176.127 174.600 0.009 0.000 1.027 28 S CA 1.647 59.876 58.200 0.049 0.000 0.991 28 S CB -0.522 62.687 63.200 0.015 0.000 0.823 28 S HN 0.543 nan 8.310 nan 0.000 0.469 29 D N 0.877 121.278 120.400 0.001 0.000 2.310 29 D HA 0.026 4.666 4.640 -0.001 0.000 0.212 29 D C 1.312 177.605 176.300 -0.012 0.000 0.965 29 D CA 0.693 54.677 54.000 -0.026 0.000 0.879 29 D CB -0.089 40.682 40.800 -0.048 0.000 0.921 29 D HN 0.429 nan 8.370 nan 0.000 0.510 30 L N -1.176 120.082 121.223 0.059 0.000 2.640 30 L HA 0.278 4.618 4.340 -0.001 0.000 0.230 30 L C 1.261 178.115 176.870 -0.026 0.000 1.123 30 L CA 0.163 55.065 54.840 0.104 0.000 0.900 30 L CB 0.440 42.660 42.059 0.269 0.000 1.146 30 L HN 0.057 nan 8.230 nan 0.000 0.484 31 G N -0.100 108.626 108.800 -0.122 0.000 2.144 31 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.218 31 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.218 31 G C -0.152 174.456 174.900 -0.487 0.000 0.988 31 G CA -0.613 44.263 45.100 -0.373 0.000 0.659 31 G HN 0.162 nan 8.290 nan 0.000 0.522 32 F N 1.760 121.693 119.950 -0.029 0.000 2.347 32 F HA 0.520 5.046 4.527 -0.001 0.000 0.366 32 F C 1.438 177.246 175.800 0.014 0.000 1.107 32 F CA -0.227 57.774 58.000 0.000 0.000 1.058 32 F CB 1.878 40.882 39.000 0.007 0.000 1.236 32 F HN 0.115 nan 8.300 nan 0.000 0.456 33 S N 1.013 116.801 115.700 0.146 0.000 2.496 33 S HA 0.127 4.596 4.470 -0.001 0.000 0.224 33 S C 0.458 175.145 174.600 0.145 0.000 0.996 33 S CA 0.250 58.513 58.200 0.106 0.000 0.927 33 S CB -0.067 63.166 63.200 0.055 0.000 0.774 33 S HN 0.306 nan 8.310 nan 0.000 0.524 34 K N 0.953 121.479 120.400 0.209 0.000 2.397 34 K HA 0.599 4.919 4.320 -0.001 0.000 0.253 34 K C -1.209 175.622 176.600 0.386 0.000 0.932 34 K CA -0.455 55.998 56.287 0.276 0.000 0.795 34 K CB 2.295 34.916 32.500 0.202 0.000 1.159 34 K HN 0.332 nan 8.250 nan 0.000 0.424 35 I N 2.493 123.302 120.570 0.398 0.000 2.827 35 I HA 0.454 4.623 4.170 -0.001 0.000 0.298 35 I C -1.844 174.257 176.117 -0.026 0.000 1.235 35 I CA -1.221 60.218 61.300 0.231 0.000 1.021 35 I CB 2.221 40.280 38.000 0.098 0.000 1.259 35 I HN 0.608 nan 8.210 nan 0.000 0.427 36 L N 7.208 128.278 121.223 -0.255 0.000 2.441 36 L HA 0.498 4.838 4.340 -0.001 0.000 0.270 36 L C -1.908 174.905 176.870 -0.095 0.000 0.973 36 L CA -0.501 54.092 54.840 -0.412 0.000 0.842 36 L CB 1.722 43.150 42.059 -1.051 0.000 1.239 36 L HN 0.605 nan 8.230 nan 0.000 0.406 37 F N 4.651 124.534 119.950 -0.111 0.000 2.385 37 F HA 0.771 5.297 4.527 -0.001 0.000 0.360 37 F C 0.276 176.074 175.800 -0.005 0.000 1.122 37 F CA -0.310 57.695 58.000 0.007 0.000 1.090 37 F CB 1.306 40.402 39.000 0.161 0.000 1.150 37 F HN 0.421 nan 8.300 nan 0.000 0.472 38 G N 6.631 115.188 108.800 -0.405 0.000 2.513 38 G HA2 0.630 4.589 3.960 -0.001 0.000 0.317 38 G HA3 0.630 4.589 3.960 -0.001 0.000 0.317 38 G C -2.424 172.271 174.900 -0.342 0.000 1.277 38 G CA -0.666 44.282 45.100 -0.252 0.000 0.955 38 G HN 0.649 nan 8.290 nan 0.000 0.484 39 L N 1.446 122.636 121.223 -0.057 0.000 2.455 39 L HA 0.705 5.044 4.340 -0.001 0.000 0.264 39 L C -1.027 175.998 176.870 0.258 0.000 0.968 39 L CA -0.580 54.276 54.840 0.027 0.000 0.827 39 L CB 2.065 44.136 42.059 0.019 0.000 1.317 39 L HN 0.484 nan 8.230 nan 0.000 0.407 40 L N 5.646 126.991 121.223 0.203 0.000 2.341 40 L HA 0.724 5.064 4.340 -0.001 0.000 0.267 40 L C -2.194 174.691 176.870 0.025 0.000 1.009 40 L CA -1.736 53.187 54.840 0.138 0.000 0.819 40 L CB 2.525 44.571 42.059 -0.021 0.000 1.323 40 L HN 0.470 nan 8.230 nan 0.000 0.425 41 P HA 0.047 nan 4.420 nan 0.000 0.275 41 P C -1.026 176.140 177.300 -0.223 0.000 1.266 41 P CA -0.631 62.168 63.100 -0.502 0.000 0.793 41 P CB 0.603 31.839 31.700 -0.773 0.000 1.074 42 K N 0.732 121.028 120.400 -0.174 0.000 2.530 42 K HA -0.121 4.199 4.320 -0.001 0.000 0.280 42 K C 0.033 176.571 176.600 -0.103 0.000 1.004 42 K CA 0.865 57.093 56.287 -0.098 0.000 1.071 42 K CB -0.646 31.805 32.500 -0.082 0.000 0.876 42 K HN 0.458 nan 8.250 nan 0.000 0.487 43 D N 1.053 121.410 120.400 -0.071 0.000 2.772 43 D HA -0.168 4.472 4.640 -0.001 0.000 0.233 43 D C -0.927 175.314 176.300 -0.100 0.000 1.143 43 D CA 1.044 55.002 54.000 -0.070 0.000 0.700 43 D CB -0.998 39.766 40.800 -0.061 0.000 1.076 43 D HN 0.355 nan 8.370 nan 0.000 0.430 44 S N -0.595 115.028 115.700 -0.129 0.000 2.502 44 S HA 0.465 4.934 4.470 -0.001 0.000 0.304 44 S C 0.385 174.818 174.600 -0.279 0.000 1.097 44 S CA -0.459 57.632 58.200 -0.182 0.000 1.045 44 S CB 1.629 64.715 63.200 -0.191 0.000 1.019 44 S HN 0.020 nan 8.310 nan 0.000 0.481 45 Q N 2.041 121.635 119.800 -0.343 0.000 2.165 45 Q HA 0.304 4.643 4.340 -0.001 0.000 0.245 45 Q C -0.907 174.630 176.000 -0.771 0.000 0.841 45 Q CA -0.117 55.301 55.803 -0.642 0.000 1.078 45 Q CB 0.634 29.215 28.738 -0.263 0.000 1.169 45 Q HN 0.556 nan 8.270 nan 0.000 0.475 46 D N -0.512 119.583 120.400 -0.509 0.000 2.713 46 D HA 0.025 4.665 4.640 -0.001 0.000 0.229 46 D C 0.049 176.221 176.300 -0.214 0.000 1.136 46 D CA -0.090 53.743 54.000 -0.277 0.000 1.010 46 D CB -0.167 40.542 40.800 -0.152 0.000 1.084 46 D HN 0.277 nan 8.370 nan 0.000 0.495 47 Y N 0.415 120.725 120.300 0.016 0.000 2.224 47 Y HA -0.151 4.398 4.550 -0.001 0.000 0.289 47 Y C 2.027 177.948 175.900 0.035 0.000 1.146 47 Y CA 0.725 58.844 58.100 0.032 0.000 1.182 47 Y CB 0.016 38.512 38.460 0.060 0.000 0.983 47 Y HN 0.213 nan 8.280 nan 0.000 0.524 48 E N -0.150 120.145 120.200 0.158 0.000 2.333 48 E HA -0.138 4.212 4.350 -0.001 0.000 0.198 48 E C 0.875 177.509 176.600 0.056 0.000 1.007 48 E CA 0.858 57.314 56.400 0.093 0.000 0.845 48 E CB -0.126 29.608 29.700 0.056 0.000 0.766 48 E HN 0.428 nan 8.360 nan 0.000 0.507 49 N N -0.207 118.520 118.700 0.045 0.000 2.235 49 N HA 0.201 4.941 4.740 -0.001 0.000 0.231 49 N C -0.545 175.010 175.510 0.074 0.000 1.177 49 N CA -0.034 53.042 53.050 0.043 0.000 0.874 49 N CB 0.910 39.408 38.487 0.018 0.000 1.097 49 N HN 0.014 nan 8.380 nan 0.000 0.518 50 A N 0.843 123.714 122.820 0.086 0.000 2.406 50 A HA 0.143 4.463 4.320 -0.001 0.000 0.243 50 A C -0.180 177.508 177.584 0.174 0.000 1.082 50 A CA -0.195 51.923 52.037 0.134 0.000 0.786 50 A CB 0.019 19.089 19.000 0.117 0.000 1.029 50 A HN 0.289 nan 8.150 nan 0.000 0.495 51 F N 1.708 121.717 119.950 0.098 0.000 2.506 51 F HA 0.497 5.024 4.527 -0.001 0.000 0.371 51 F C -0.255 175.585 175.800 0.066 0.000 1.078 51 F CA -0.123 57.916 58.000 0.065 0.000 1.195 51 F CB 0.013 39.015 39.000 0.005 0.000 1.099 51 F HN 0.334 nan 8.300 nan 0.000 0.548 52 I N 6.810 127.102 120.570 -0.463 0.000 2.465 52 I HA 0.425 4.595 4.170 -0.001 0.000 0.291 52 I C -1.118 174.745 176.117 -0.424 0.000 1.014 52 I CA -0.954 60.154 61.300 -0.320 0.000 1.093 52 I CB 1.987 39.885 38.000 -0.170 0.000 1.267 52 I HN 0.261 nan 8.210 nan 0.000 0.431 53 V N 4.768 124.595 119.914 -0.146 0.000 2.735 53 V HA 0.989 5.109 4.120 -0.001 0.000 0.310 53 V C 0.255 176.367 176.094 0.031 0.000 1.061 53 V CA -0.068 62.216 62.300 -0.025 0.000 0.913 53 V CB 1.614 33.566 31.823 0.214 0.000 1.005 53 V HN 1.058 nan 8.190 nan 0.000 0.428 54 G N 4.050 112.860 108.800 0.017 0.000 2.340 54 G HA2 0.081 4.041 3.960 -0.001 0.000 0.282 54 G HA3 0.081 4.041 3.960 -0.001 0.000 0.282 54 G C -0.802 174.140 174.900 0.069 0.000 1.312 54 G CA -0.060 45.058 45.100 0.030 0.000 0.942 54 G HN 1.040 nan 8.290 nan 0.000 0.495 55 N N -1.101 117.682 118.700 0.139 0.000 2.365 55 N HA 0.203 4.942 4.740 -0.001 0.000 0.257 55 N C -0.241 175.452 175.510 0.304 0.000 1.287 55 N CA -0.558 52.599 53.050 0.179 0.000 0.882 55 N CB -0.115 38.452 38.487 0.132 0.000 1.250 55 N HN 0.637 nan 8.380 nan 0.000 0.507 56 Y N 1.261 121.638 120.300 0.128 0.000 2.702 56 Y HA 0.080 4.629 4.550 -0.001 0.000 0.336 56 Y C -1.445 174.560 175.900 0.176 0.000 1.235 56 Y CA -1.658 56.552 58.100 0.183 0.000 1.492 56 Y CB 0.370 38.985 38.460 0.258 0.000 1.308 56 Y HN -0.000 nan 8.280 nan 0.000 0.589 57 P HA -0.080 nan 4.420 nan 0.000 0.261 57 P C -0.148 177.312 177.300 0.267 0.000 1.183 57 P CA 0.449 63.682 63.100 0.222 0.000 0.761 57 P CB 0.877 32.679 31.700 0.169 0.000 0.785 58 A N 4.757 127.687 122.820 0.183 0.000 1.917 58 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 58 A C 2.139 179.818 177.584 0.159 0.000 1.182 58 A CA 2.241 54.367 52.037 0.149 0.000 0.633 58 A CB -1.493 17.567 19.000 0.100 0.000 0.819 58 A HN 0.547 nan 8.150 nan 0.000 0.448 59 A N -1.461 121.460 122.820 0.169 0.000 1.972 59 A HA -0.176 4.144 4.320 -0.001 0.000 0.219 59 A C 2.093 179.840 177.584 0.271 0.000 1.169 59 A CA 1.318 53.459 52.037 0.174 0.000 0.635 59 A CB -0.851 18.233 19.000 0.139 0.000 0.810 59 A HN 0.896 nan 8.150 nan 0.000 0.446 60 W N 0.875 122.260 121.300 0.142 0.000 2.381 60 W HA -0.164 4.497 4.660 0.000 0.000 0.301 60 W C 2.160 178.842 176.519 0.272 0.000 1.205 60 W CA 1.468 58.937 57.345 0.208 0.000 1.285 60 W CB -0.243 29.294 29.460 0.129 0.000 1.133 60 W HN 0.314 nan 8.180 nan 0.000 0.521 61 R N 0.443 120.995 120.500 0.087 0.000 2.091 61 R HA -0.199 4.140 4.340 -0.001 0.000 0.238 61 R C 2.091 178.370 176.300 -0.035 0.000 1.136 61 R CA 2.187 58.262 56.100 -0.042 0.000 0.959 61 R CB -0.600 29.735 30.300 0.059 0.000 0.856 61 R HN 0.311 nan 8.270 nan 0.000 0.437 62 E N -0.712 119.510 120.200 0.036 0.000 2.077 62 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 62 E C 1.926 178.547 176.600 0.034 0.000 0.989 62 E CA 1.337 57.761 56.400 0.041 0.000 0.800 62 E CB -0.187 29.553 29.700 0.067 0.000 0.746 62 E HN 0.398 nan 8.360 nan 0.000 0.452 63 H N -0.176 118.860 119.070 -0.057 0.000 2.353 63 H HA -0.175 4.380 4.556 -0.001 0.000 0.300 63 H C 1.810 177.004 175.328 -0.225 0.000 1.090 63 H CA 1.708 57.699 56.048 -0.096 0.000 1.327 63 H CB -0.393 29.382 29.762 0.022 0.000 1.383 63 H HN 0.268 nan 8.280 nan 0.000 0.508 64 Y N 0.852 120.794 120.300 -0.597 0.000 2.165 64 Y HA -0.236 4.313 4.550 -0.001 0.000 0.286 64 Y C 1.940 177.618 175.900 -0.370 0.000 1.155 64 Y CA 1.932 59.703 58.100 -0.547 0.000 1.164 64 Y CB -0.083 38.027 38.460 -0.583 0.000 0.978 64 Y HN 0.282 nan 8.280 nan 0.000 0.513 65 D N -0.286 120.111 120.400 -0.003 0.000 2.084 65 D HA -0.174 4.466 4.640 -0.001 0.000 0.196 65 D C 2.233 178.455 176.300 -0.130 0.000 0.985 65 D CA 1.433 55.427 54.000 -0.011 0.000 0.826 65 D CB -0.409 40.402 40.800 0.017 0.000 0.978 65 D HN 0.303 nan 8.370 nan 0.000 0.456 66 R N 0.513 120.923 120.500 -0.149 0.000 2.081 66 R HA -0.042 4.297 4.340 -0.001 0.000 0.235 66 R C 1.883 178.034 176.300 -0.248 0.000 1.131 66 R CA 1.464 57.480 56.100 -0.140 0.000 0.960 66 R CB -0.142 30.123 30.300 -0.058 0.000 0.856 66 R HN 0.090 nan 8.270 nan 0.000 0.436 67 A N -0.150 122.376 122.820 -0.490 0.000 2.206 67 A HA 0.160 4.480 4.320 -0.001 0.000 0.211 67 A C 1.260 178.458 177.584 -0.644 0.000 1.158 67 A CA 0.743 52.359 52.037 -0.701 0.000 0.761 67 A CB -0.421 17.742 19.000 -1.395 0.000 0.801 67 A HN 0.591 nan 8.150 nan 0.000 0.473 68 G N -1.704 106.808 108.800 -0.479 0.000 2.273 68 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.280 68 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.280 68 G C 0.365 175.048 174.900 -0.363 0.000 1.047 68 G CA 0.541 45.454 45.100 -0.311 0.000 0.869 68 G HN 0.425 nan 8.290 nan 0.000 0.502 69 Y N -0.466 119.449 120.300 -0.642 0.000 2.483 69 Y HA 0.081 4.631 4.550 0.001 0.000 0.291 69 Y C 2.898 178.295 175.900 -0.838 0.000 1.143 69 Y CA 0.991 58.567 58.100 -0.873 0.000 1.289 69 Y CB -0.593 37.102 38.460 -1.275 0.000 0.983 69 Y HN 0.536 nan 8.280 nan 0.000 0.556 70 A N 0.276 122.835 122.820 -0.434 0.000 1.978 70 A HA -0.218 4.102 4.320 -0.001 0.000 0.220 70 A C 2.229 179.662 177.584 -0.253 0.000 1.170 70 A CA 1.543 53.435 52.037 -0.242 0.000 0.636 70 A CB -0.460 18.494 19.000 -0.076 0.000 0.810 70 A HN 0.436 nan 8.150 nan 0.000 0.448 71 R N -1.201 119.200 120.500 -0.165 0.000 2.313 71 R HA 0.156 4.496 4.340 -0.001 0.000 0.199 71 R C 1.033 177.255 176.300 -0.130 0.000 0.958 71 R CA 0.752 56.790 56.100 -0.103 0.000 1.047 71 R CB 0.130 30.400 30.300 -0.050 0.000 0.955 71 R HN 0.445 nan 8.270 nan 0.000 0.481 72 V N -0.823 118.963 119.914 -0.212 0.000 2.948 72 V HA -0.024 4.096 4.120 -0.001 0.000 0.234 72 V C 0.453 176.309 176.094 -0.397 0.000 1.205 72 V CA -0.202 61.964 62.300 -0.223 0.000 1.234 72 V CB -0.085 31.658 31.823 -0.133 0.000 1.020 72 V HN 0.125 nan 8.190 nan 0.000 0.491 73 D N 3.537 123.485 120.400 -0.754 0.000 2.819 73 D HA -0.068 4.572 4.640 -0.001 0.000 0.236 73 D C -1.313 174.748 176.300 -0.398 0.000 1.181 73 D CA -0.850 52.588 54.000 -0.938 0.000 0.855 73 D CB 1.388 41.725 40.800 -0.771 0.000 1.146 73 D HN 0.202 nan 8.370 nan 0.000 0.540 74 P HA -0.145 nan 4.420 nan 0.000 0.225 74 P C 1.174 178.406 177.300 -0.113 0.000 1.148 74 P CA 1.115 64.106 63.100 -0.183 0.000 0.779 74 P CB -0.120 31.434 31.700 -0.243 0.000 0.780 75 T N -3.375 111.116 114.554 -0.105 0.000 2.951 75 T HA -0.024 4.326 4.350 -0.001 0.000 0.268 75 T C 1.872 176.581 174.700 0.015 0.000 1.073 75 T CA 0.680 62.776 62.100 -0.007 0.000 1.134 75 T CB -1.269 67.626 68.868 0.046 0.000 0.884 75 T HN -0.115 nan 8.240 nan 0.000 0.479 76 V N 2.861 122.723 119.914 -0.086 0.000 2.270 76 V HA -0.154 3.965 4.120 -0.001 0.000 0.245 76 V C 3.238 179.287 176.094 -0.075 0.000 1.043 76 V CA 2.066 64.269 62.300 -0.162 0.000 1.014 76 V CB -1.045 30.547 31.823 -0.384 0.000 0.645 76 V HN 0.767 nan 8.190 nan 0.000 0.447 77 S N -0.426 115.242 115.700 -0.054 0.000 2.382 77 S HA -0.329 4.141 4.470 -0.001 0.000 0.228 77 S C 2.033 176.661 174.600 0.046 0.000 1.027 77 S CA 1.804 60.006 58.200 0.002 0.000 0.991 77 S CB -0.920 62.275 63.200 -0.008 0.000 0.823 77 S HN 0.753 nan 8.310 nan 0.000 0.469 78 H N 0.916 119.974 119.070 -0.020 0.000 2.352 78 H HA -0.118 4.438 4.556 -0.001 0.000 0.299 78 H C 1.970 177.324 175.328 0.043 0.000 1.097 78 H CA 2.000 58.052 56.048 0.007 0.000 1.311 78 H CB -0.629 29.133 29.762 0.000 0.000 1.377 78 H HN 0.521 nan 8.280 nan 0.000 0.504 79 C N 0.801 120.145 119.300 0.073 0.000 2.422 79 C HA -0.113 4.346 4.460 -0.001 0.000 0.279 79 C C 2.992 178.064 174.990 0.136 0.000 1.305 79 C CA 1.599 60.660 59.018 0.070 0.000 1.757 79 C CB -1.214 26.553 27.740 0.045 0.000 1.962 79 C HN 0.821 nan 8.230 nan 0.000 0.499 80 T N -1.525 113.088 114.554 0.099 0.000 3.035 80 T HA -0.131 4.218 4.350 -0.001 0.000 0.268 80 T C 1.313 176.039 174.700 0.043 0.000 1.109 80 T CA 1.320 63.496 62.100 0.127 0.000 1.119 80 T CB -0.275 68.653 68.868 0.099 0.000 0.900 80 T HN 0.691 nan 8.240 nan 0.000 0.503 81 Q N -0.125 119.646 119.800 -0.047 0.000 2.214 81 Q HA 0.434 4.774 4.340 -0.001 0.000 0.229 81 Q C 0.381 176.271 176.000 -0.183 0.000 0.835 81 Q CA -0.215 55.523 55.803 -0.108 0.000 0.953 81 Q CB 1.101 29.784 28.738 -0.091 0.000 1.131 81 Q HN 0.409 nan 8.270 nan 0.000 0.501 82 S N -0.665 114.892 115.700 -0.239 0.000 2.579 82 S HA 0.344 4.813 4.470 -0.001 0.000 0.272 82 S C 0.019 174.567 174.600 -0.087 0.000 1.141 82 S CA -0.692 57.364 58.200 -0.240 0.000 0.843 82 S CB 1.798 64.719 63.200 -0.466 0.000 1.122 82 S HN 0.064 nan 8.310 nan 0.000 0.468 83 V N 1.604 121.508 119.914 -0.016 0.000 3.621 83 V HA 0.530 4.649 4.120 -0.001 0.000 0.285 83 V C 0.038 176.200 176.094 0.113 0.000 1.346 83 V CA 0.114 62.477 62.300 0.104 0.000 1.104 83 V CB -0.783 31.105 31.823 0.109 0.000 0.913 83 V HN 0.566 nan 8.190 nan 0.000 0.432 84 L N 2.290 123.589 121.223 0.128 0.000 2.343 84 L HA 0.546 4.886 4.340 -0.001 0.000 0.275 84 L C -2.180 174.754 176.870 0.108 0.000 1.056 84 L CA -2.094 52.841 54.840 0.158 0.000 0.804 84 L CB 1.423 43.645 42.059 0.273 0.000 1.203 84 L HN 0.000 nan 8.230 nan 0.000 0.440 85 P HA 0.064 nan 4.420 nan 0.000 0.269 85 P C -0.818 176.386 177.300 -0.160 0.000 1.209 85 P CA 0.141 63.075 63.100 -0.276 0.000 0.776 85 P CB 1.205 32.566 31.700 -0.565 0.000 0.876 86 I N 2.544 122.944 120.570 -0.283 0.000 2.389 86 I HA 0.351 4.520 4.170 -0.001 0.000 0.288 86 I C -0.782 175.249 176.117 -0.144 0.000 0.999 86 I CA -1.204 59.925 61.300 -0.285 0.000 1.129 86 I CB 0.531 38.154 38.000 -0.627 0.000 1.288 86 I HN 0.046 nan 8.210 nan 0.000 0.444 87 F N 6.289 126.243 119.950 0.006 0.000 2.375 87 F HA 0.238 4.765 4.527 -0.000 0.000 0.333 87 F C -0.213 175.738 175.800 0.252 0.000 1.104 87 F CA -0.086 57.958 58.000 0.073 0.000 1.149 87 F CB 0.623 39.652 39.000 0.049 0.000 1.190 87 F HN 0.424 nan 8.300 nan 0.000 0.533 88 W N 3.598 125.048 121.300 0.249 0.000 1.828 88 W HA 0.239 4.899 4.660 0.000 0.000 0.470 88 W C 0.029 176.712 176.519 0.273 0.000 0.786 88 W CA -0.731 56.760 57.345 0.243 0.000 1.816 88 W CB -1.196 28.460 29.460 0.326 0.000 1.798 88 W HN 0.320 nan 8.180 nan 0.000 0.252 89 E N 1.592 121.995 120.200 0.337 0.000 2.214 89 E HA 0.203 4.553 4.350 -0.001 0.000 0.274 89 E C -1.453 175.231 176.600 0.140 0.000 0.977 89 E CA -1.985 54.548 56.400 0.221 0.000 0.827 89 E CB 1.632 31.414 29.700 0.136 0.000 1.130 89 E HN -0.091 nan 8.360 nan 0.000 0.394 90 P HA -0.207 nan 4.420 nan 0.000 0.217 90 P C 1.311 178.629 177.300 0.029 0.000 1.151 90 P CA 1.687 64.794 63.100 0.012 0.000 0.849 90 P CB 0.163 31.845 31.700 -0.030 0.000 0.787 91 S N -0.317 115.387 115.700 0.007 0.000 2.469 91 S HA -0.164 4.305 4.470 -0.001 0.000 0.238 91 S C 1.841 176.392 174.600 -0.082 0.000 0.998 91 S CA 1.209 59.401 58.200 -0.014 0.000 0.957 91 S CB -1.609 61.590 63.200 -0.000 0.000 0.764 91 S HN 0.372 nan 8.310 nan 0.000 0.514 92 I N -2.718 117.732 120.570 -0.200 0.000 3.059 92 I HA 0.245 4.414 4.170 -0.001 0.000 0.270 92 I C -0.207 175.637 176.117 -0.455 0.000 1.238 92 I CA -0.186 60.907 61.300 -0.344 0.000 1.478 92 I CB -0.377 37.367 38.000 -0.428 0.000 1.097 92 I HN 0.066 nan 8.210 nan 0.000 0.455 93 Y N 2.395 122.585 120.300 -0.183 0.000 2.594 93 Y HA 0.382 4.931 4.550 -0.001 0.000 0.342 93 Y C 1.192 176.775 175.900 -0.529 0.000 1.010 93 Y CA -0.418 57.481 58.100 -0.335 0.000 1.270 93 Y CB 0.726 38.938 38.460 -0.413 0.000 1.125 93 Y HN 0.120 nan 8.280 nan 0.000 0.513 94 Q N 0.930 120.619 119.800 -0.184 0.000 2.274 94 Q HA 0.023 4.362 4.340 -0.001 0.000 0.198 94 Q C 0.995 177.048 176.000 0.090 0.000 0.955 94 Q CA 0.733 56.514 55.803 -0.037 0.000 0.859 94 Q CB 0.301 29.036 28.738 -0.004 0.000 0.956 94 Q HN 0.711 nan 8.270 nan 0.000 0.516 95 T N -1.328 113.263 114.554 0.061 0.000 2.754 95 T HA 0.166 4.515 4.350 -0.001 0.000 0.286 95 T C 0.844 175.710 174.700 0.276 0.000 0.997 95 T CA -0.514 61.670 62.100 0.140 0.000 0.982 95 T CB 1.296 70.211 68.868 0.079 0.000 1.027 95 T HN 0.023 nan 8.240 nan 0.000 0.529 96 R N 0.909 121.545 120.500 0.227 0.000 2.083 96 R HA -0.052 4.287 4.340 -0.001 0.000 0.237 96 R C 2.210 178.636 176.300 0.210 0.000 1.137 96 R CA 1.853 58.086 56.100 0.223 0.000 0.951 96 R CB -0.752 29.622 30.300 0.123 0.000 0.851 96 R HN 0.767 nan 8.270 nan 0.000 0.434 97 K N 0.013 120.506 120.400 0.156 0.000 2.147 97 K HA -0.148 4.172 4.320 -0.001 0.000 0.205 97 K C 2.232 178.935 176.600 0.172 0.000 1.049 97 K CA 1.696 58.075 56.287 0.153 0.000 0.936 97 K CB -0.064 32.503 32.500 0.113 0.000 0.722 97 K HN 0.429 nan 8.250 nan 0.000 0.446 98 Q N -0.426 119.459 119.800 0.142 0.000 2.172 98 Q HA -0.118 4.222 4.340 -0.001 0.000 0.200 98 Q C 1.742 177.852 176.000 0.183 0.000 0.964 98 Q CA 1.182 57.088 55.803 0.173 0.000 0.855 98 Q CB -0.055 28.734 28.738 0.085 0.000 0.918 98 Q HN 0.506 nan 8.270 nan 0.000 0.444 99 H N 0.132 119.313 119.070 0.184 0.000 2.389 99 H HA -0.055 4.500 4.556 -0.001 0.000 0.299 99 H C 1.986 177.378 175.328 0.108 0.000 1.081 99 H CA 0.996 57.118 56.048 0.124 0.000 1.345 99 H CB 0.304 30.120 29.762 0.090 0.000 1.393 99 H HN 0.137 nan 8.280 nan 0.000 0.520 100 E N 0.393 120.727 120.200 0.223 0.000 2.107 100 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 100 E C 1.849 178.497 176.600 0.081 0.000 0.982 100 E CA 0.585 57.076 56.400 0.152 0.000 0.809 100 E CB -0.123 29.685 29.700 0.180 0.000 0.756 100 E HN 0.419 nan 8.360 nan 0.000 0.459 101 F N 0.928 120.818 119.950 -0.100 0.000 2.102 101 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 101 F C 2.146 177.781 175.800 -0.274 0.000 1.105 101 F CA 1.648 59.440 58.000 -0.347 0.000 1.239 101 F CB -0.784 37.994 39.000 -0.371 0.000 0.991 101 F HN 0.059 nan 8.300 nan 0.000 0.474 102 F N 1.585 121.186 119.950 -0.581 0.000 2.120 102 F HA -0.212 4.315 4.527 -0.001 0.000 0.300 102 F C 2.538 177.970 175.800 -0.614 0.000 1.095 102 F CA 2.255 59.709 58.000 -0.910 0.000 1.249 102 F CB -0.873 37.393 39.000 -1.223 0.000 0.995 102 F HN 0.257 nan 8.300 nan 0.000 0.480 103 E N 0.317 120.210 120.200 -0.511 0.000 2.031 103 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 103 E C 2.036 178.347 176.600 -0.481 0.000 0.994 103 E CA 1.682 57.799 56.400 -0.472 0.000 0.800 103 E CB -0.282 29.325 29.700 -0.154 0.000 0.752 103 E HN 0.513 nan 8.360 nan 0.000 0.447 104 E N 0.420 120.416 120.200 -0.341 0.000 2.077 104 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 104 E C 2.045 178.287 176.600 -0.597 0.000 0.989 104 E CA 1.018 57.300 56.400 -0.197 0.000 0.800 104 E CB -0.345 29.507 29.700 0.253 0.000 0.746 104 E HN 0.375 nan 8.360 nan 0.000 0.452 105 A N 1.793 124.034 122.820 -0.965 0.000 1.908 105 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 105 A C 2.466 179.430 177.584 -1.033 0.000 1.181 105 A CA 2.430 53.626 52.037 -1.402 0.000 0.627 105 A CB -0.640 17.614 19.000 -1.243 0.000 0.818 105 A HN 0.359 nan 8.150 nan 0.000 0.445 106 S N 0.002 115.160 115.700 -0.903 0.000 2.402 106 S HA 0.108 4.578 4.470 -0.001 0.000 0.229 106 S C 2.059 176.341 174.600 -0.530 0.000 1.021 106 S CA 1.178 58.941 58.200 -0.728 0.000 0.974 106 S CB -0.624 62.029 63.200 -0.912 0.000 0.800 106 S HN 0.904 nan 8.310 nan 0.000 0.484 107 A N 1.755 124.280 122.820 -0.491 0.000 2.019 107 A HA 0.380 4.700 4.320 -0.001 0.000 0.219 107 A C 2.342 179.734 177.584 -0.320 0.000 1.164 107 A CA 1.439 53.278 52.037 -0.331 0.000 0.644 107 A CB -1.154 17.696 19.000 -0.249 0.000 0.805 107 A HN 0.896 nan 8.150 nan 0.000 0.449 108 A N -2.081 120.454 122.820 -0.475 0.000 2.208 108 A HA 0.410 4.730 4.320 -0.001 0.000 0.209 108 A C 1.758 179.095 177.584 -0.411 0.000 1.161 108 A CA 1.262 53.023 52.037 -0.459 0.000 0.782 108 A CB -0.697 17.823 19.000 -0.800 0.000 0.816 108 A HN 1.814 nan 8.150 nan 0.000 0.477 109 G N -1.649 106.913 108.800 -0.397 0.000 2.179 109 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.220 109 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.220 109 G C 0.015 174.755 174.900 -0.267 0.000 0.990 109 G CA 0.053 44.988 45.100 -0.276 0.000 0.646 109 G HN 0.448 nan 8.290 nan 0.000 0.517 110 L N 1.418 122.401 121.223 -0.400 0.000 2.314 110 L HA 0.611 4.951 4.340 -0.001 0.000 0.275 110 L C 1.341 178.110 176.870 -0.169 0.000 1.068 110 L CA -0.412 54.285 54.840 -0.238 0.000 0.894 110 L CB 1.312 43.108 42.059 -0.438 0.000 1.275 110 L HN 0.099 nan 8.230 nan 0.000 0.432 111 V N 2.982 122.867 119.914 -0.048 0.000 2.854 111 V HA 0.219 4.338 4.120 -0.001 0.000 0.236 111 V C 0.099 176.269 176.094 0.127 0.000 1.157 111 V CA 0.435 62.645 62.300 -0.149 0.000 1.187 111 V CB 0.376 31.912 31.823 -0.478 0.000 0.949 111 V HN 0.455 nan 8.190 nan 0.000 0.488 112 Y N 0.476 120.973 120.300 0.328 0.000 2.361 112 Y HA 0.785 5.335 4.550 -0.000 0.000 0.332 112 Y C 0.638 176.567 175.900 0.048 0.000 1.101 112 Y CA 0.189 58.450 58.100 0.268 0.000 1.137 112 Y CB 1.809 40.359 38.460 0.150 0.000 1.207 112 Y HN 0.457 nan 8.280 nan 0.000 0.463 113 G N 1.498 110.241 108.800 -0.095 0.000 2.344 113 G HA2 0.439 4.399 3.960 -0.001 0.000 0.282 113 G HA3 0.439 4.399 3.960 -0.001 0.000 0.282 113 G C -2.122 172.050 174.900 -1.214 0.000 1.281 113 G CA -0.603 43.971 45.100 -0.877 0.000 0.877 113 G HN 0.872 nan 8.290 nan 0.000 0.494 114 L N -3.143 117.229 121.223 -1.417 0.000 2.622 114 L HA 0.950 5.290 4.340 -0.001 0.000 0.258 114 L C -1.137 175.491 176.870 -0.402 0.000 0.996 114 L CA -0.938 53.354 54.840 -0.914 0.000 0.858 114 L CB 1.921 43.396 42.059 -0.973 0.000 1.449 114 L HN 0.596 nan 8.230 nan 0.000 0.411 115 T N 3.004 117.510 114.554 -0.079 0.000 2.809 115 T HA 0.605 4.954 4.350 -0.001 0.000 0.284 115 T C -0.399 174.227 174.700 -0.123 0.000 0.992 115 T CA -0.459 61.673 62.100 0.054 0.000 0.957 115 T CB 1.337 70.362 68.868 0.262 0.000 0.942 115 T HN 0.451 nan 8.240 nan 0.000 0.439 116 M N 4.642 124.142 119.600 -0.165 0.000 2.061 116 M HA 0.345 4.824 4.480 -0.001 0.000 0.346 116 M C -2.607 173.617 176.300 -0.126 0.000 1.112 116 M CA -3.189 51.978 55.300 -0.222 0.000 1.021 116 M CB 0.500 32.926 32.600 -0.289 0.000 1.530 116 M HN 0.133 nan 8.290 nan 0.000 0.437 117 P HA 0.260 nan 4.420 nan 0.000 0.269 117 P C -0.838 176.387 177.300 -0.126 0.000 1.209 117 P CA -0.056 63.007 63.100 -0.063 0.000 0.776 117 P CB 0.524 32.273 31.700 0.080 0.000 0.876 118 L N 3.799 124.850 121.223 -0.287 0.000 2.333 118 L HA 0.446 4.786 4.340 -0.001 0.000 0.280 118 L C -0.194 176.390 176.870 -0.476 0.000 1.004 118 L CA -0.488 54.208 54.840 -0.241 0.000 0.820 118 L CB 1.183 43.130 42.059 -0.186 0.000 1.247 118 L HN 0.478 nan 8.230 nan 0.000 0.416 119 H N 1.600 120.676 119.070 0.010 0.000 2.970 119 H HA 0.436 4.992 4.556 -0.001 0.000 0.315 119 H C 0.321 175.664 175.328 0.025 0.000 0.992 119 H CA -0.371 55.686 56.048 0.015 0.000 1.363 119 H CB 1.769 31.536 29.762 0.007 0.000 1.532 119 H HN 0.733 nan 8.280 nan 0.000 0.514 120 G N 0.706 109.568 108.800 0.102 0.000 2.562 120 G HA2 0.383 4.343 3.960 -0.001 0.000 0.275 120 G HA3 0.383 4.343 3.960 -0.001 0.000 0.275 120 G C 0.953 175.895 174.900 0.071 0.000 1.196 120 G CA -0.150 44.999 45.100 0.081 0.000 0.908 120 G HN 0.707 nan 8.290 nan 0.000 0.524 121 A N 0.092 122.943 122.820 0.051 0.000 2.070 121 A HA 0.011 4.331 4.320 -0.001 0.000 0.220 121 A C 2.013 179.616 177.584 0.032 0.000 1.159 121 A CA 0.888 52.946 52.037 0.036 0.000 0.656 121 A CB -0.061 18.953 19.000 0.023 0.000 0.800 121 A HN 0.372 nan 8.150 nan 0.000 0.453 122 R N -1.381 119.143 120.500 0.039 0.000 2.552 122 R HA 0.262 4.602 4.340 -0.001 0.000 0.314 122 R C 1.008 177.321 176.300 0.022 0.000 1.041 122 R CA 0.505 56.621 56.100 0.027 0.000 1.076 122 R CB -0.432 29.886 30.300 0.030 0.000 1.290 122 R HN 0.762 nan 8.270 nan 0.000 0.563 123 G N 1.316 110.138 108.800 0.036 0.000 2.157 123 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.248 123 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.248 123 G C -0.275 174.649 174.900 0.039 0.000 0.979 123 G CA -0.053 45.068 45.100 0.035 0.000 0.650 123 G HN 0.355 nan 8.290 nan 0.000 0.529 124 E N -0.450 119.786 120.200 0.059 0.000 2.452 124 E HA 0.460 4.809 4.350 -0.001 0.000 0.261 124 E C 0.260 176.881 176.600 0.035 0.000 0.987 124 E CA 0.001 56.449 56.400 0.080 0.000 0.926 124 E CB 1.073 30.872 29.700 0.164 0.000 0.934 124 E HN 0.578 nan 8.360 nan 0.000 0.452 125 L N 2.136 123.360 121.223 0.003 0.000 2.356 125 L HA 0.795 5.134 4.340 -0.001 0.000 0.277 125 L C -0.051 176.757 176.870 -0.104 0.000 0.996 125 L CA 0.089 54.876 54.840 -0.087 0.000 0.822 125 L CB 1.513 43.563 42.059 -0.014 0.000 1.256 125 L HN 0.518 nan 8.230 nan 0.000 0.413 126 G N 2.793 111.457 108.800 -0.227 0.000 2.634 126 G HA2 0.859 4.819 3.960 -0.001 0.000 0.309 126 G HA3 0.859 4.819 3.960 -0.001 0.000 0.309 126 G C -2.064 172.693 174.900 -0.238 0.000 1.299 126 G CA -0.260 44.711 45.100 -0.216 0.000 0.798 126 G HN 1.058 nan 8.290 nan 0.000 0.490 127 A N -1.002 121.660 122.820 -0.263 0.000 2.547 127 A HA 0.676 4.996 4.320 -0.001 0.000 0.297 127 A C -1.931 175.528 177.584 -0.208 0.000 1.056 127 A CA -0.496 51.431 52.037 -0.183 0.000 0.688 127 A CB 1.913 20.856 19.000 -0.094 0.000 1.282 127 A HN 1.635 nan 8.150 nan 0.000 0.400 128 L N 1.978 123.135 121.223 -0.110 0.000 2.295 128 L HA 0.671 5.011 4.340 -0.001 0.000 0.281 128 L C -0.396 176.453 176.870 -0.035 0.000 1.018 128 L CA 0.229 55.053 54.840 -0.026 0.000 0.841 128 L CB 1.185 43.272 42.059 0.047 0.000 1.218 128 L HN 0.526 nan 8.230 nan 0.000 0.424 129 S N 5.618 121.332 115.700 0.024 0.000 2.489 129 S HA 0.825 5.295 4.470 -0.001 0.000 0.291 129 S C -0.746 173.923 174.600 0.115 0.000 1.151 129 S CA -0.412 57.885 58.200 0.162 0.000 1.082 129 S CB 1.155 64.609 63.200 0.424 0.000 1.019 129 S HN 0.462 nan 8.310 nan 0.000 0.492 130 L N 2.040 123.224 121.223 -0.066 0.000 2.436 130 L HA 0.595 4.934 4.340 -0.001 0.000 0.268 130 L C -0.107 176.652 176.870 -0.186 0.000 0.974 130 L CA -0.305 54.425 54.840 -0.182 0.000 0.826 130 L CB 2.090 43.667 42.059 -0.803 0.000 1.291 130 L HN 0.569 nan 8.230 nan 0.000 0.406 131 S N 1.734 117.525 115.700 0.152 0.000 2.472 131 S HA 0.756 5.226 4.470 -0.001 0.000 0.303 131 S C -1.016 173.773 174.600 0.315 0.000 1.099 131 S CA -0.554 57.717 58.200 0.118 0.000 1.077 131 S CB 1.666 65.012 63.200 0.243 0.000 1.031 131 S HN 0.446 nan 8.310 nan 0.000 0.487 132 V N 4.786 124.842 119.914 0.236 0.000 2.435 132 V HA 0.502 4.622 4.120 -0.001 0.000 0.290 132 V C -0.347 175.847 176.094 0.166 0.000 1.030 132 V CA -0.661 61.691 62.300 0.087 0.000 0.881 132 V CB 1.533 33.293 31.823 -0.104 0.000 0.983 132 V HN 1.017 nan 8.190 nan 0.000 0.445 133 E N 4.979 125.240 120.200 0.103 0.000 2.257 133 E HA 0.576 4.926 4.350 -0.001 0.000 0.278 133 E C -0.199 176.523 176.600 0.202 0.000 1.049 133 E CA 0.133 56.617 56.400 0.139 0.000 0.876 133 E CB 1.270 31.009 29.700 0.065 0.000 1.035 133 E HN 0.892 nan 8.360 nan 0.000 0.419 134 A N 3.240 126.210 122.820 0.251 0.000 2.606 134 A HA 0.287 4.607 4.320 -0.001 0.000 0.293 134 A C 0.041 177.724 177.584 0.166 0.000 1.082 134 A CA -0.686 51.440 52.037 0.148 0.000 0.685 134 A CB 1.331 20.225 19.000 -0.177 0.000 1.284 134 A HN 0.654 nan 8.150 nan 0.000 0.408 135 E N 0.327 120.558 120.200 0.052 0.000 2.364 135 E HA 0.042 4.392 4.350 -0.001 0.000 0.196 135 E C 0.029 176.662 176.600 0.056 0.000 0.990 135 E CA 0.431 56.875 56.400 0.073 0.000 0.886 135 E CB 0.248 29.971 29.700 0.037 0.000 0.866 135 E HN 0.723 nan 8.360 nan 0.000 0.493 136 N N -0.440 118.206 118.700 -0.090 0.000 2.610 136 N HA 0.156 4.896 4.740 -0.001 0.000 0.264 136 N C 0.203 175.488 175.510 -0.374 0.000 1.348 136 N CA -0.520 52.469 53.050 -0.101 0.000 0.819 136 N CB 1.818 40.255 38.487 -0.082 0.000 1.521 136 N HN -0.222 nan 8.380 nan 0.000 0.497 137 R N 0.962 121.336 120.500 -0.209 0.000 2.092 137 R HA 0.137 4.477 4.340 -0.001 0.000 0.231 137 R C 1.962 178.092 176.300 -0.284 0.000 1.119 137 R CA 2.111 58.052 56.100 -0.265 0.000 0.970 137 R CB -1.075 29.253 30.300 0.048 0.000 0.864 137 R HN 0.736 nan 8.270 nan 0.000 0.440 138 A N 0.476 123.166 122.820 -0.217 0.000 1.908 138 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 138 A C 2.142 179.523 177.584 -0.339 0.000 1.181 138 A CA 1.768 53.676 52.037 -0.215 0.000 0.627 138 A CB -0.640 18.267 19.000 -0.156 0.000 0.818 138 A HN 0.580 nan 8.150 nan 0.000 0.445 139 E N -0.329 119.593 120.200 -0.462 0.000 2.031 139 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 139 E C 2.256 178.223 176.600 -1.054 0.000 0.994 139 E CA 1.041 56.958 56.400 -0.804 0.000 0.800 139 E CB -0.265 28.992 29.700 -0.738 0.000 0.752 139 E HN 0.542 nan 8.360 nan 0.000 0.447 140 A N 1.311 123.663 122.820 -0.780 0.000 1.908 140 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 140 A C 1.925 179.356 177.584 -0.256 0.000 1.181 140 A CA 1.829 53.545 52.037 -0.535 0.000 0.627 140 A CB -0.678 17.857 19.000 -0.775 0.000 0.818 140 A HN 0.263 nan 8.150 nan 0.000 0.445 141 N N -0.349 118.202 118.700 -0.248 0.000 2.142 141 N HA -0.103 4.637 4.740 -0.001 0.000 0.186 141 N C 1.842 177.295 175.510 -0.094 0.000 1.023 141 N CA 1.272 54.245 53.050 -0.128 0.000 0.852 141 N CB -0.431 37.966 38.487 -0.150 0.000 0.998 141 N HN 0.527 nan 8.380 nan 0.000 0.424 142 R N -0.107 120.288 120.500 -0.174 0.000 2.081 142 R HA 0.009 4.348 4.340 -0.001 0.000 0.235 142 R C 2.220 178.566 176.300 0.077 0.000 1.131 142 R CA 0.911 56.959 56.100 -0.087 0.000 0.960 142 R CB -0.388 29.818 30.300 -0.155 0.000 0.856 142 R HN 0.297 nan 8.270 nan 0.000 0.436 143 F N 0.564 120.466 119.950 -0.079 0.000 2.102 143 F HA -0.248 4.279 4.527 -0.001 0.000 0.298 143 F C 2.618 178.386 175.800 -0.054 0.000 1.105 143 F CA 0.756 58.691 58.000 -0.107 0.000 1.239 143 F CB -0.180 38.704 39.000 -0.192 0.000 0.991 143 F HN -0.002 nan 8.300 nan 0.000 0.474 144 M N -0.041 119.690 119.600 0.219 0.000 2.099 144 M HA -0.190 4.290 4.480 -0.001 0.000 0.262 144 M C 1.957 178.442 176.300 0.308 0.000 1.067 144 M CA 1.685 57.179 55.300 0.323 0.000 1.124 144 M CB -0.594 32.267 32.600 0.436 0.000 1.353 144 M HN 0.110 nan 8.290 nan 0.000 0.410 145 E N 0.459 120.781 120.200 0.204 0.000 2.118 145 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 145 E C 2.029 178.726 176.600 0.161 0.000 0.992 145 E CA 1.814 58.311 56.400 0.163 0.000 0.804 145 E CB -0.182 29.556 29.700 0.065 0.000 0.741 145 E HN 0.538 nan 8.360 nan 0.000 0.458 146 S N 0.329 116.116 115.700 0.145 0.000 2.447 146 S HA -0.103 4.367 4.470 -0.001 0.000 0.233 146 S C 1.934 176.616 174.600 0.136 0.000 1.006 146 S CA 1.125 59.398 58.200 0.122 0.000 0.957 146 S CB -0.074 63.192 63.200 0.109 0.000 0.773 146 S HN 0.231 nan 8.310 nan 0.000 0.507 147 V N -2.283 117.741 119.914 0.183 0.000 3.477 147 V HA 0.458 4.578 4.120 -0.001 0.000 0.297 147 V C 1.614 177.863 176.094 0.259 0.000 1.433 147 V CA -0.022 62.402 62.300 0.206 0.000 1.052 147 V CB -0.212 31.744 31.823 0.221 0.000 0.895 147 V HN 0.299 nan 8.190 nan 0.000 0.438 148 L N 1.931 123.322 121.223 0.280 0.000 2.013 148 L HA 0.060 4.399 4.340 -0.001 0.000 0.212 148 L C -0.122 176.967 176.870 0.366 0.000 1.073 148 L CA 2.746 57.788 54.840 0.336 0.000 0.753 148 L CB -1.463 40.834 42.059 0.396 0.000 0.890 148 L HN 0.284 nan 8.230 nan 0.000 0.432 149 P HA -0.092 nan 4.420 nan 0.000 0.217 149 P C 1.560 179.031 177.300 0.285 0.000 1.150 149 P CA 1.716 64.972 63.100 0.260 0.000 0.832 149 P CB -0.158 31.632 31.700 0.150 0.000 0.787 150 T N -0.159 114.556 114.554 0.268 0.000 2.777 150 T HA -0.081 4.269 4.350 -0.001 0.000 0.266 150 T C 1.756 176.659 174.700 0.338 0.000 1.040 150 T CA 1.050 63.340 62.100 0.316 0.000 1.141 150 T CB -0.960 68.060 68.868 0.254 0.000 0.868 150 T HN 0.056 nan 8.240 nan 0.000 0.444 151 L N -0.401 120.984 121.223 0.270 0.000 2.079 151 L HA -0.106 4.234 4.340 -0.001 0.000 0.210 151 L C 2.596 179.563 176.870 0.162 0.000 1.081 151 L CA 1.205 56.148 54.840 0.171 0.000 0.752 151 L CB -0.459 41.639 42.059 0.065 0.000 0.896 151 L HN 0.417 nan 8.230 nan 0.000 0.433 152 W N 0.649 121.990 121.300 0.068 0.000 2.363 152 W HA -0.179 4.481 4.660 -0.000 0.000 0.296 152 W C 2.443 178.968 176.519 0.010 0.000 1.212 152 W CA 1.393 58.763 57.345 0.041 0.000 1.260 152 W CB -0.206 29.288 29.460 0.056 0.000 1.131 152 W HN 0.189 nan 8.180 nan 0.000 0.530 153 M N -0.580 119.186 119.600 0.276 0.000 2.123 153 M HA -0.224 4.255 4.480 -0.001 0.000 0.263 153 M C 2.178 178.417 176.300 -0.102 0.000 1.069 153 M CA 1.195 56.529 55.300 0.057 0.000 1.133 153 M CB -1.168 31.445 32.600 0.021 0.000 1.356 153 M HN -0.129 nan 8.290 nan 0.000 0.415 154 L N 1.797 122.992 121.223 -0.046 0.000 2.013 154 L HA -0.254 4.085 4.340 -0.001 0.000 0.212 154 L C 2.340 179.256 176.870 0.076 0.000 1.073 154 L CA 2.247 57.115 54.840 0.047 0.000 0.753 154 L CB -0.691 41.530 42.059 0.269 0.000 0.890 154 L HN 0.284 nan 8.230 nan 0.000 0.432 155 K N -1.515 118.918 120.400 0.055 0.000 2.097 155 K HA -0.148 4.172 4.320 -0.001 0.000 0.206 155 K C 1.685 178.343 176.600 0.097 0.000 1.049 155 K CA 1.859 58.186 56.287 0.067 0.000 0.933 155 K CB -0.790 31.690 32.500 -0.035 0.000 0.717 155 K HN 0.318 nan 8.250 nan 0.000 0.442 156 D N -0.065 120.358 120.400 0.038 0.000 2.137 156 D HA -0.064 4.575 4.640 -0.001 0.000 0.202 156 D C 1.828 178.102 176.300 -0.042 0.000 0.970 156 D CA 0.987 54.979 54.000 -0.012 0.000 0.837 156 D CB -0.313 40.441 40.800 -0.076 0.000 0.981 156 D HN 0.257 nan 8.370 nan 0.000 0.475 157 Y N 1.510 121.765 120.300 -0.074 0.000 2.165 157 Y HA -0.218 4.332 4.550 -0.001 0.000 0.286 157 Y C 2.518 178.468 175.900 0.084 0.000 1.155 157 Y CA 1.357 59.428 58.100 -0.048 0.000 1.164 157 Y CB -0.221 38.119 38.460 -0.199 0.000 0.978 157 Y HN -0.063 nan 8.280 nan 0.000 0.513 158 A N -0.338 122.641 122.820 0.265 0.000 1.898 158 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 158 A C 2.119 179.955 177.584 0.421 0.000 1.181 158 A CA 1.606 53.820 52.037 0.295 0.000 0.620 158 A CB -1.017 18.110 19.000 0.212 0.000 0.819 158 A HN 0.441 nan 8.150 nan 0.000 0.442 159 L N -0.436 121.027 121.223 0.401 0.000 2.017 159 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 159 L C 2.419 179.413 176.870 0.205 0.000 1.073 159 L CA 2.829 57.888 54.840 0.364 0.000 0.745 159 L CB -0.912 41.271 42.059 0.207 0.000 0.894 159 L HN 0.445 nan 8.230 nan 0.000 0.432 160 Q N -0.863 119.018 119.800 0.136 0.000 2.084 160 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 160 Q C 2.519 178.562 176.000 0.071 0.000 0.978 160 Q CA 2.143 57.990 55.803 0.073 0.000 0.844 160 Q CB -0.471 28.283 28.738 0.027 0.000 0.898 160 Q HN 0.616 nan 8.270 nan 0.000 0.426 161 S N -1.308 114.479 115.700 0.146 0.000 2.357 161 S HA -0.019 4.451 4.470 -0.001 0.000 0.221 161 S C 1.859 176.381 174.600 -0.129 0.000 1.031 161 S CA 1.174 59.455 58.200 0.135 0.000 0.982 161 S CB -0.704 62.745 63.200 0.416 0.000 0.853 161 S HN 0.610 nan 8.310 nan 0.000 0.458 162 G N 0.703 109.408 108.800 -0.157 0.000 2.422 162 G HA2 0.032 3.992 3.960 -0.001 0.000 0.218 162 G HA3 0.032 3.992 3.960 -0.001 0.000 0.218 162 G C 1.652 176.213 174.900 -0.566 0.000 1.140 162 G CA 0.857 45.513 45.100 -0.740 0.000 0.775 162 G HN 0.657 nan 8.290 nan 0.000 0.545 163 A N 1.056 123.719 122.820 -0.261 0.000 1.917 163 A HA 0.064 4.384 4.320 -0.001 0.000 0.219 163 A C 2.689 180.007 177.584 -0.442 0.000 1.182 163 A CA 2.168 54.013 52.037 -0.320 0.000 0.633 163 A CB -1.099 17.857 19.000 -0.073 0.000 0.819 163 A HN 0.562 nan 8.150 nan 0.000 0.448 164 G N -1.147 107.456 108.800 -0.328 0.000 2.470 164 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.220 164 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.220 164 G C 1.448 176.108 174.900 -0.400 0.000 1.121 164 G CA 1.015 45.944 45.100 -0.285 0.000 0.766 164 G HN 0.438 nan 8.290 nan 0.000 0.553 165 L N -0.269 120.576 121.223 -0.629 0.000 2.357 165 L HA 0.326 4.666 4.340 -0.001 0.000 0.211 165 L C 3.112 179.423 176.870 -0.932 0.000 1.075 165 L CA 0.727 55.157 54.840 -0.683 0.000 0.830 165 L CB -0.017 41.552 42.059 -0.815 0.000 0.996 165 L HN 0.221 nan 8.230 nan 0.000 0.467 166 A N 0.519 122.457 122.820 -1.470 0.000 1.845 166 A HA -0.173 4.146 4.320 -0.001 0.000 0.215 166 A C 1.542 178.502 177.584 -1.039 0.000 1.195 166 A CA 2.536 53.326 52.037 -2.078 0.000 0.616 166 A CB -0.308 17.255 19.000 -2.395 0.000 0.832 166 A HN 0.486 nan 8.150 nan 0.000 0.443 167 F N -2.724 117.013 119.950 -0.356 0.000 1.827 167 F HA 0.356 4.883 4.527 -0.001 0.000 0.264 167 F C 0.667 176.373 175.800 -0.158 0.000 1.109 167 F CA -0.285 57.603 58.000 -0.186 0.000 1.264 167 F CB -0.232 38.691 39.000 -0.128 0.000 1.648 167 F HN 0.159 nan 8.300 nan 0.000 0.513 168 E N 0.000 120.396 120.200 0.327 0.000 2.725 168 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 168 E CA 0.000 56.469 56.400 0.116 0.000 0.976 168 E CB 0.000 29.827 29.700 0.212 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440