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 2it0_1_B DATA FIRST_RESID 3 DATA SEQUENCE ELVDTTEMYL RTIYDLEEEG VTPLRARIAE RLDQSGPTVS QTVSRMERDG DATA SEQUENCE LLRVAGDRHL ELTEKGRALA IAVMRKHRLA ERLLVDVIGL PWEEVHAEAC DATA SEQUENCE RWEHVMSEDV ERRLVKVLNN PTTSPFGNPI PGLVELGVAS ENLYF 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.617 176.600 0.028 0.000 1.382 3 E CA 0.000 56.416 56.400 0.027 0.000 0.976 3 E CB 0.000 29.718 29.700 0.031 0.000 0.812 4 L N 1.481 122.708 121.223 0.006 0.000 2.275 4 L HA -0.055 4.281 4.340 -0.006 0.000 0.215 4 L C 1.678 178.473 176.870 -0.125 0.000 1.119 4 L CA 1.457 56.283 54.840 -0.023 0.000 0.790 4 L CB -0.095 41.953 42.059 -0.018 0.000 0.919 4 L HN 0.281 nan 8.230 nan 0.000 0.443 5 V N -2.449 117.413 119.914 -0.087 0.000 0.542 5 V HA -0.404 3.712 4.120 -0.006 0.000 0.092 5 V C 0.414 176.399 176.094 -0.181 0.000 2.107 5 V CA 2.112 64.352 62.300 -0.100 0.000 3.514 5 V CB -0.743 31.073 31.823 -0.012 0.000 0.805 5 V HN 0.631 nan 8.190 nan 0.000 0.840 6 D N -0.500 119.650 120.400 -0.416 0.000 2.473 6 D HA 0.404 5.040 4.640 -0.006 0.000 0.253 6 D C 0.904 177.062 176.300 -0.237 0.000 1.233 6 D CA 0.532 54.363 54.000 -0.281 0.000 0.908 6 D CB 1.988 42.676 40.800 -0.185 0.000 1.170 6 D HN 0.351 nan 8.370 nan 0.000 0.558 7 T N 1.948 116.428 114.554 -0.123 0.000 2.624 7 T HA -0.169 4.177 4.350 -0.006 0.000 0.268 7 T C 1.769 176.442 174.700 -0.045 0.000 1.041 7 T CA 1.778 63.843 62.100 -0.058 0.000 1.159 7 T CB -0.013 68.781 68.868 -0.123 0.000 0.863 7 T HN 0.419 nan 8.240 nan 0.000 0.434 8 T N 1.803 116.293 114.554 -0.107 0.000 2.708 8 T HA -0.092 4.255 4.350 -0.006 0.000 0.266 8 T C 1.996 176.725 174.700 0.047 0.000 1.037 8 T CA 1.286 63.339 62.100 -0.079 0.000 1.146 8 T CB -0.290 68.534 68.868 -0.074 0.000 0.865 8 T HN 0.548 nan 8.240 nan 0.000 0.435 9 E N 0.439 120.673 120.200 0.057 0.000 2.110 9 E HA -0.081 4.266 4.350 -0.006 0.000 0.193 9 E C 2.252 178.978 176.600 0.210 0.000 0.988 9 E CA 0.828 57.314 56.400 0.144 0.000 0.804 9 E CB -0.117 29.728 29.700 0.241 0.000 0.745 9 E HN 0.336 nan 8.360 nan 0.000 0.458 10 M N -0.254 119.458 119.600 0.187 0.000 2.132 10 M HA -0.121 4.355 4.480 -0.006 0.000 0.263 10 M C 1.958 178.398 176.300 0.234 0.000 1.065 10 M CA 1.413 56.847 55.300 0.224 0.000 1.122 10 M CB -0.822 31.870 32.600 0.153 0.000 1.365 10 M HN 0.134 nan 8.290 nan 0.000 0.411 11 Y N 0.833 121.155 120.300 0.037 0.000 2.128 11 Y HA -0.185 4.363 4.550 -0.002 0.000 0.284 11 Y C 2.382 178.311 175.900 0.048 0.000 1.154 11 Y CA 1.353 59.474 58.100 0.035 0.000 1.149 11 Y CB -1.053 37.421 38.460 0.022 0.000 0.976 11 Y HN 0.142 nan 8.280 nan 0.000 0.505 12 L N -0.827 120.525 121.223 0.215 0.000 1.976 12 L HA -0.241 4.095 4.340 -0.006 0.000 0.209 12 L C 2.678 179.627 176.870 0.131 0.000 1.071 12 L CA 1.525 56.448 54.840 0.139 0.000 0.746 12 L CB -0.617 41.499 42.059 0.094 0.000 0.890 12 L HN 0.050 nan 8.230 nan 0.000 0.432 13 R N -0.366 120.213 120.500 0.131 0.000 2.091 13 R HA -0.169 4.168 4.340 -0.006 0.000 0.238 13 R C 2.288 178.657 176.300 0.115 0.000 1.136 13 R CA 2.094 58.270 56.100 0.127 0.000 0.959 13 R CB -0.382 29.980 30.300 0.103 0.000 0.856 13 R HN 0.370 nan 8.270 nan 0.000 0.437 14 T N 1.261 115.862 114.554 0.078 0.000 2.652 14 T HA -0.149 4.197 4.350 -0.006 0.000 0.267 14 T C 1.845 176.562 174.700 0.028 0.000 1.039 14 T CA 1.627 63.740 62.100 0.021 0.000 1.153 14 T CB -0.205 68.631 68.868 -0.052 0.000 0.863 14 T HN 0.209 nan 8.240 nan 0.000 0.428 15 I N -0.297 120.305 120.570 0.053 0.000 2.315 15 I HA -0.245 3.921 4.170 -0.006 0.000 0.251 15 I C 2.134 178.316 176.117 0.108 0.000 1.125 15 I CA 1.622 62.962 61.300 0.068 0.000 1.392 15 I CB -0.333 37.722 38.000 0.092 0.000 1.065 15 I HN 0.298 nan 8.210 nan 0.000 0.424 16 Y N 1.139 121.435 120.300 -0.005 0.000 2.286 16 Y HA -0.217 4.330 4.550 -0.006 0.000 0.293 16 Y C 2.237 178.124 175.900 -0.022 0.000 1.124 16 Y CA 1.053 59.147 58.100 -0.009 0.000 1.178 16 Y CB 0.114 38.574 38.460 -0.000 0.000 1.010 16 Y HN 0.140 nan 8.280 nan 0.000 0.536 17 D N 0.390 120.786 120.400 -0.007 0.000 2.104 17 D HA -0.214 4.422 4.640 -0.006 0.000 0.194 17 D C 2.188 178.413 176.300 -0.124 0.000 0.994 17 D CA 1.517 55.464 54.000 -0.088 0.000 0.830 17 D CB -0.347 40.422 40.800 -0.052 0.000 0.959 17 D HN 0.367 nan 8.370 nan 0.000 0.452 18 L N 0.666 121.839 121.223 -0.084 0.000 2.083 18 L HA -0.146 4.190 4.340 -0.006 0.000 0.209 18 L C 2.302 179.105 176.870 -0.111 0.000 1.083 18 L CA 1.145 55.935 54.840 -0.083 0.000 0.752 18 L CB -0.481 41.546 42.059 -0.053 0.000 0.899 18 L HN 0.068 nan 8.230 nan 0.000 0.433 19 E N 0.156 120.272 120.200 -0.141 0.000 2.047 19 E HA -0.220 4.126 4.350 -0.006 0.000 0.191 19 E C 2.086 178.554 176.600 -0.219 0.000 0.987 19 E CA 0.947 57.247 56.400 -0.168 0.000 0.799 19 E CB -0.033 29.570 29.700 -0.161 0.000 0.752 19 E HN 0.463 nan 8.360 nan 0.000 0.449 20 E N 0.670 120.677 120.200 -0.322 0.000 2.130 20 E HA -0.228 4.118 4.350 -0.006 0.000 0.196 20 E C 1.764 178.268 176.600 -0.160 0.000 0.998 20 E CA 1.133 57.371 56.400 -0.269 0.000 0.806 20 E CB 0.017 29.538 29.700 -0.298 0.000 0.738 20 E HN 0.306 nan 8.360 nan 0.000 0.459 21 E N -1.492 118.625 120.200 -0.138 0.000 2.385 21 E HA 0.011 4.357 4.350 -0.006 0.000 0.194 21 E C 1.182 177.731 176.600 -0.084 0.000 1.013 21 E CA 0.372 56.712 56.400 -0.100 0.000 0.866 21 E CB 0.598 30.244 29.700 -0.091 0.000 0.832 21 E HN 0.394 nan 8.360 nan 0.000 0.500 22 G N 1.340 110.086 108.800 -0.090 0.000 2.213 22 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.226 22 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.226 22 G C 0.347 175.207 174.900 -0.067 0.000 0.992 22 G CA 0.192 45.247 45.100 -0.075 0.000 0.632 22 G HN 0.307 nan 8.290 nan 0.000 0.511 23 V N 2.613 122.488 119.914 -0.065 0.000 2.686 23 V HA 0.619 4.735 4.120 -0.006 0.000 0.295 23 V C 0.861 176.921 176.094 -0.056 0.000 1.055 23 V CA 0.760 63.029 62.300 -0.052 0.000 1.050 23 V CB 0.837 32.634 31.823 -0.044 0.000 0.984 23 V HN 0.609 nan 8.190 nan 0.000 0.482 24 T N 9.171 123.698 114.554 -0.044 0.000 2.902 24 T HA 0.212 4.559 4.350 -0.006 0.000 0.301 24 T C -2.413 172.277 174.700 -0.015 0.000 1.012 24 T CA -0.246 61.825 62.100 -0.047 0.000 1.151 24 T CB 0.419 69.296 68.868 0.015 0.000 0.946 24 T HN 0.823 nan 8.240 nan 0.000 0.542 25 P HA 0.417 nan 4.420 nan 0.000 0.283 25 P C -0.800 176.530 177.300 0.050 0.000 1.412 25 P CA -0.317 62.787 63.100 0.007 0.000 0.912 25 P CB 0.294 31.994 31.700 0.000 0.000 1.132 26 L N 3.386 124.632 121.223 0.039 0.000 2.330 26 L HA 0.449 4.786 4.340 -0.006 0.000 0.271 26 L C 2.023 178.904 176.870 0.018 0.000 1.013 26 L CA -1.061 53.806 54.840 0.045 0.000 0.816 26 L CB 1.721 43.804 42.059 0.041 0.000 1.287 26 L HN 0.168 nan 8.230 nan 0.000 0.435 27 R N 1.245 121.761 120.500 0.026 0.000 2.154 27 R HA -0.218 4.118 4.340 -0.006 0.000 0.248 27 R C 1.906 178.201 176.300 -0.008 0.000 1.155 27 R CA 1.797 57.908 56.100 0.018 0.000 0.979 27 R CB -0.326 29.998 30.300 0.040 0.000 0.869 27 R HN 0.828 nan 8.270 nan 0.000 0.452 28 A N 0.569 123.388 122.820 -0.002 0.000 2.121 28 A HA -0.077 4.239 4.320 -0.006 0.000 0.218 28 A C 1.747 179.316 177.584 -0.024 0.000 1.154 28 A CA 0.883 52.914 52.037 -0.010 0.000 0.679 28 A CB -0.106 18.893 19.000 -0.002 0.000 0.795 28 A HN 0.092 nan 8.150 nan 0.000 0.458 29 R N -0.094 120.388 120.500 -0.031 0.000 2.100 29 R HA 0.114 4.450 4.340 -0.006 0.000 0.220 29 R C 1.879 178.135 176.300 -0.074 0.000 1.091 29 R CA 0.986 57.060 56.100 -0.043 0.000 0.986 29 R CB -0.657 29.621 30.300 -0.038 0.000 0.888 29 R HN 0.613 nan 8.270 nan 0.000 0.444 30 I N 0.925 121.430 120.570 -0.109 0.000 2.226 30 I HA -0.204 3.962 4.170 -0.006 0.000 0.245 30 I C 2.539 178.556 176.117 -0.166 0.000 1.100 30 I CA 1.247 62.424 61.300 -0.205 0.000 1.374 30 I CB -0.799 36.991 38.000 -0.350 0.000 1.057 30 I HN 0.030 nan 8.210 nan 0.000 0.413 31 A N 1.392 124.151 122.820 -0.101 0.000 1.884 31 A HA -0.274 4.042 4.320 -0.006 0.000 0.219 31 A C 2.203 179.759 177.584 -0.047 0.000 1.197 31 A CA 2.338 54.342 52.037 -0.055 0.000 0.637 31 A CB -0.743 18.242 19.000 -0.025 0.000 0.827 31 A HN 0.550 nan 8.150 nan 0.000 0.450 32 E N -1.284 118.889 120.200 -0.045 0.000 2.112 32 E HA -0.098 4.249 4.350 -0.006 0.000 0.190 32 E C 2.383 178.959 176.600 -0.039 0.000 0.979 32 E CA 0.565 56.944 56.400 -0.034 0.000 0.814 32 E CB -0.123 29.559 29.700 -0.030 0.000 0.762 32 E HN 0.322 nan 8.360 nan 0.000 0.460 33 R N 0.753 121.219 120.500 -0.056 0.000 2.061 33 R HA -0.011 4.326 4.340 -0.006 0.000 0.230 33 R C 2.183 178.457 176.300 -0.043 0.000 1.140 33 R CA 1.033 57.102 56.100 -0.052 0.000 0.940 33 R CB -0.612 29.648 30.300 -0.067 0.000 0.839 33 R HN 0.235 nan 8.270 nan 0.000 0.429 34 L N 1.231 122.412 121.223 -0.070 0.000 2.612 34 L HA 0.053 4.390 4.340 -0.006 0.000 0.230 34 L C -0.135 176.725 176.870 -0.017 0.000 1.140 34 L CA -0.129 54.684 54.840 -0.045 0.000 0.896 34 L CB -0.415 41.588 42.059 -0.093 0.000 1.065 34 L HN 0.217 nan 8.230 nan 0.000 0.447 35 D N 1.897 122.285 120.400 -0.021 0.000 2.904 35 D HA -0.212 4.424 4.640 -0.006 0.000 0.231 35 D C -0.135 176.169 176.300 0.006 0.000 1.185 35 D CA 0.912 54.909 54.000 -0.005 0.000 0.783 35 D CB -0.361 40.442 40.800 0.005 0.000 0.961 35 D HN 0.447 nan 8.370 nan 0.000 0.409 36 Q N -0.193 119.609 119.800 0.004 0.000 2.423 36 Q HA 0.501 4.838 4.340 -0.006 0.000 0.278 36 Q C 0.018 176.031 176.000 0.023 0.000 1.097 36 Q CA -0.836 54.983 55.803 0.026 0.000 0.809 36 Q CB 1.803 30.575 28.738 0.058 0.000 1.391 36 Q HN 0.351 nan 8.270 nan 0.000 0.428 37 S N -0.311 115.407 115.700 0.031 0.000 2.579 37 S HA 0.164 4.631 4.470 -0.006 0.000 0.275 37 S C 1.150 175.769 174.600 0.031 0.000 1.345 37 S CA 0.084 58.299 58.200 0.025 0.000 1.031 37 S CB 0.997 64.212 63.200 0.024 0.000 0.892 37 S HN 0.827 nan 8.310 nan 0.000 0.529 38 G N 2.557 111.371 108.800 0.022 0.000 2.514 38 G HA2 -0.139 3.818 3.960 -0.006 0.000 0.217 38 G HA3 -0.139 3.818 3.960 -0.006 0.000 0.217 38 G C -0.960 173.960 174.900 0.035 0.000 1.198 38 G CA 0.985 46.100 45.100 0.025 0.000 0.780 38 G HN 0.684 nan 8.290 nan 0.000 0.565 39 P HA -0.087 nan 4.420 nan 0.000 0.216 39 P C 2.056 179.379 177.300 0.039 0.000 1.153 39 P CA 1.927 65.044 63.100 0.029 0.000 0.858 39 P CB -0.285 31.428 31.700 0.021 0.000 0.789 40 T N -0.840 113.742 114.554 0.047 0.000 2.708 40 T HA -0.103 4.244 4.350 -0.006 0.000 0.266 40 T C 1.831 176.595 174.700 0.108 0.000 1.037 40 T CA 1.341 63.479 62.100 0.064 0.000 1.146 40 T CB -0.998 67.912 68.868 0.070 0.000 0.865 40 T HN -0.108 nan 8.240 nan 0.000 0.435 41 V N 1.346 121.338 119.914 0.129 0.000 2.407 41 V HA -0.157 3.959 4.120 -0.006 0.000 0.248 41 V C 2.698 178.897 176.094 0.174 0.000 1.055 41 V CA 1.716 64.140 62.300 0.206 0.000 1.049 41 V CB -0.738 31.150 31.823 0.108 0.000 0.662 41 V HN 0.424 nan 8.190 nan 0.000 0.455 42 S N -0.833 114.925 115.700 0.096 0.000 2.368 42 S HA -0.290 4.177 4.470 -0.006 0.000 0.225 42 S C 1.998 176.632 174.600 0.056 0.000 1.030 42 S CA 1.877 60.119 58.200 0.071 0.000 0.999 42 S CB -0.294 62.932 63.200 0.044 0.000 0.844 42 S HN 0.696 nan 8.310 nan 0.000 0.459 43 Q N 0.515 120.341 119.800 0.043 0.000 2.084 43 Q HA -0.124 4.212 4.340 -0.006 0.000 0.202 43 Q C 1.908 177.901 176.000 -0.011 0.000 0.978 43 Q CA 1.670 57.481 55.803 0.015 0.000 0.844 43 Q CB -0.280 28.463 28.738 0.009 0.000 0.898 43 Q HN 0.453 nan 8.270 nan 0.000 0.426 44 T N 0.170 114.711 114.554 -0.021 0.000 2.788 44 T HA -0.102 4.245 4.350 -0.006 0.000 0.268 44 T C 1.802 176.425 174.700 -0.129 0.000 1.044 44 T CA 1.271 63.282 62.100 -0.148 0.000 1.139 44 T CB -0.140 68.516 68.868 -0.353 0.000 0.867 44 T HN 0.105 nan 8.240 nan 0.000 0.454 45 V N 1.411 121.333 119.914 0.013 0.000 2.515 45 V HA -0.143 3.973 4.120 -0.006 0.000 0.250 45 V C 2.636 178.741 176.094 0.017 0.000 1.058 45 V CA 1.567 63.901 62.300 0.056 0.000 1.064 45 V CB -0.639 31.260 31.823 0.128 0.000 0.675 45 V HN 0.439 nan 8.190 nan 0.000 0.461 46 S N -0.555 115.149 115.700 0.007 0.000 2.382 46 S HA -0.172 4.294 4.470 -0.006 0.000 0.228 46 S C 2.105 176.697 174.600 -0.014 0.000 1.027 46 S CA 1.269 59.470 58.200 0.001 0.000 0.991 46 S CB -0.281 62.919 63.200 0.000 0.000 0.823 46 S HN 0.523 nan 8.310 nan 0.000 0.469 47 R N 0.577 121.056 120.500 -0.035 0.000 2.096 47 R HA 0.038 4.375 4.340 -0.006 0.000 0.235 47 R C 2.300 178.574 176.300 -0.042 0.000 1.127 47 R CA 1.302 57.375 56.100 -0.045 0.000 0.968 47 R CB -0.336 29.921 30.300 -0.071 0.000 0.861 47 R HN 0.452 nan 8.270 nan 0.000 0.440 48 M N -0.397 119.175 119.600 -0.046 0.000 2.254 48 M HA -0.105 4.372 4.480 -0.006 0.000 0.265 48 M C 2.135 178.432 176.300 -0.004 0.000 1.066 48 M CA 1.367 56.650 55.300 -0.028 0.000 1.123 48 M CB -0.182 32.405 32.600 -0.021 0.000 1.388 48 M HN 0.130 nan 8.290 nan 0.000 0.425 49 E N 1.125 121.328 120.200 0.003 0.000 2.047 49 E HA -0.208 4.138 4.350 -0.006 0.000 0.191 49 E C 2.179 178.781 176.600 0.002 0.000 0.987 49 E CA 1.107 57.513 56.400 0.010 0.000 0.799 49 E CB -0.003 29.706 29.700 0.015 0.000 0.752 49 E HN 0.321 nan 8.360 nan 0.000 0.449 50 R N 0.258 120.755 120.500 -0.004 0.000 2.105 50 R HA -0.158 4.178 4.340 -0.006 0.000 0.239 50 R C 0.636 176.931 176.300 -0.007 0.000 1.135 50 R CA 1.915 58.011 56.100 -0.006 0.000 0.967 50 R CB -0.070 30.223 30.300 -0.011 0.000 0.861 50 R HN 0.190 nan 8.270 nan 0.000 0.442 51 D N -1.040 119.354 120.400 -0.011 0.000 2.328 51 D HA 0.127 4.763 4.640 -0.006 0.000 0.221 51 D C 0.614 176.911 176.300 -0.005 0.000 1.072 51 D CA 0.861 54.855 54.000 -0.011 0.000 0.850 51 D CB 0.623 41.413 40.800 -0.018 0.000 0.922 51 D HN 0.503 nan 8.370 nan 0.000 0.516 52 G N 1.113 109.913 108.800 -0.001 0.000 2.221 52 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.265 52 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.265 52 G C 0.896 175.799 174.900 0.006 0.000 1.041 52 G CA 0.281 45.383 45.100 0.004 0.000 0.807 52 G HN 0.421 nan 8.290 nan 0.000 0.502 53 L N -1.613 119.614 121.223 0.007 0.000 2.354 53 L HA 0.421 4.758 4.340 -0.006 0.000 0.212 53 L C 1.146 178.030 176.870 0.023 0.000 1.091 53 L CA 0.950 55.797 54.840 0.012 0.000 0.828 53 L CB -0.079 41.986 42.059 0.010 0.000 0.973 53 L HN 0.491 nan 8.230 nan 0.000 0.461 54 L N -4.093 117.147 121.223 0.027 0.000 2.765 54 L HA 0.573 4.909 4.340 -0.006 0.000 0.263 54 L C -0.860 176.031 176.870 0.035 0.000 1.068 54 L CA -0.937 53.926 54.840 0.037 0.000 0.903 54 L CB 1.650 43.742 42.059 0.055 0.000 1.512 54 L HN -0.228 nan 8.230 nan 0.000 0.404 55 R N -0.053 120.471 120.500 0.040 0.000 2.628 55 R HA 0.811 5.147 4.340 -0.006 0.000 0.288 55 R C -1.600 174.728 176.300 0.047 0.000 0.980 55 R CA -0.934 55.188 56.100 0.038 0.000 0.891 55 R CB 2.529 32.849 30.300 0.033 0.000 1.188 55 R HN 0.587 nan 8.270 nan 0.000 0.450 56 V N 3.702 123.641 119.914 0.042 0.000 2.353 56 V HA 0.287 4.403 4.120 -0.006 0.000 0.264 56 V C 0.661 176.777 176.094 0.036 0.000 1.049 56 V CA -0.523 61.804 62.300 0.045 0.000 0.896 56 V CB 0.813 32.658 31.823 0.037 0.000 1.025 56 V HN 0.895 nan 8.190 nan 0.000 0.475 57 A N 4.200 127.049 122.820 0.049 0.000 2.366 57 A HA 0.548 4.864 4.320 -0.006 0.000 0.250 57 A C 1.744 179.328 177.584 0.000 0.000 1.099 57 A CA 0.350 52.409 52.037 0.036 0.000 0.794 57 A CB 0.062 19.105 19.000 0.071 0.000 1.056 57 A HN 0.998 nan 8.150 nan 0.000 0.499 58 G N -0.007 108.789 108.800 -0.007 0.000 2.475 58 G HA2 -0.230 3.727 3.960 -0.006 0.000 0.220 58 G HA3 -0.230 3.727 3.960 -0.006 0.000 0.220 58 G C 0.605 175.469 174.900 -0.060 0.000 1.125 58 G CA 1.366 46.451 45.100 -0.025 0.000 0.755 58 G HN 0.908 nan 8.290 nan 0.000 0.565 59 D N -1.109 119.226 120.400 -0.109 0.000 2.460 59 D HA 0.115 4.751 4.640 -0.006 0.000 0.229 59 D C 1.156 177.289 176.300 -0.278 0.000 1.170 59 D CA -0.654 53.219 54.000 -0.211 0.000 0.827 59 D CB -0.354 40.268 40.800 -0.297 0.000 0.973 59 D HN 0.346 nan 8.370 nan 0.000 0.496 60 R N -1.090 119.331 120.500 -0.132 0.000 3.994 60 R HA -0.211 4.125 4.340 -0.006 0.000 0.403 60 R C -0.333 175.965 176.300 -0.003 0.000 1.126 60 R CA 0.893 56.954 56.100 -0.065 0.000 1.143 60 R CB -2.774 27.492 30.300 -0.058 0.000 1.695 60 R HN 0.541 nan 8.270 nan 0.000 0.555 61 H N 0.447 119.523 119.070 0.011 0.000 2.815 61 H HA 0.236 4.788 4.556 -0.007 0.000 0.350 61 H C 0.419 175.759 175.328 0.019 0.000 1.080 61 H CA -0.256 55.799 56.048 0.012 0.000 1.433 61 H CB 0.606 30.375 29.762 0.011 0.000 1.432 61 H HN 0.001 nan 8.280 nan 0.000 0.592 62 L N 3.565 124.882 121.223 0.157 0.000 2.257 62 L HA 0.270 4.606 4.340 -0.006 0.000 0.290 62 L C -0.138 176.778 176.870 0.077 0.000 1.044 62 L CA -0.071 54.827 54.840 0.098 0.000 0.810 62 L CB 0.866 42.973 42.059 0.081 0.000 1.193 62 L HN 0.622 nan 8.230 nan 0.000 0.425 63 E N 3.613 123.856 120.200 0.072 0.000 2.210 63 E HA 0.510 4.857 4.350 -0.006 0.000 0.266 63 E C -0.977 175.655 176.600 0.053 0.000 0.883 63 E CA -0.668 55.766 56.400 0.057 0.000 0.761 63 E CB 2.516 32.248 29.700 0.054 0.000 1.156 63 E HN 0.436 nan 8.360 nan 0.000 0.412 64 L N 2.327 123.582 121.223 0.053 0.000 2.395 64 L HA 0.326 4.663 4.340 -0.006 0.000 0.269 64 L C 0.923 177.812 176.870 0.032 0.000 1.133 64 L CA -0.545 54.322 54.840 0.045 0.000 0.812 64 L CB 0.596 42.684 42.059 0.048 0.000 1.125 64 L HN 0.644 nan 8.230 nan 0.000 0.452 65 T N -2.460 112.109 114.554 0.024 0.000 2.824 65 T HA 0.123 4.469 4.350 -0.006 0.000 0.277 65 T C 0.886 175.591 174.700 0.009 0.000 0.975 65 T CA -0.596 61.514 62.100 0.017 0.000 0.966 65 T CB 1.495 70.371 68.868 0.014 0.000 1.054 65 T HN 0.711 nan 8.240 nan 0.000 0.533 66 E N 0.292 120.496 120.200 0.006 0.000 2.058 66 E HA -0.206 4.140 4.350 -0.006 0.000 0.194 66 E C 2.132 178.728 176.600 -0.007 0.000 0.997 66 E CA 1.481 57.881 56.400 0.000 0.000 0.801 66 E CB -0.108 29.593 29.700 0.001 0.000 0.746 66 E HN 0.717 nan 8.360 nan 0.000 0.450 67 K N -0.594 119.804 120.400 -0.004 0.000 2.057 67 K HA -0.130 4.186 4.320 -0.006 0.000 0.207 67 K C 2.103 178.697 176.600 -0.010 0.000 1.049 67 K CA 1.437 57.721 56.287 -0.006 0.000 0.931 67 K CB -0.361 32.138 32.500 -0.002 0.000 0.714 67 K HN 0.253 nan 8.250 nan 0.000 0.440 68 G N 1.010 109.808 108.800 -0.004 0.000 2.404 68 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.215 68 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.215 68 G C 1.559 176.446 174.900 -0.023 0.000 1.174 68 G CA 0.821 45.921 45.100 -0.001 0.000 0.780 68 G HN 0.334 nan 8.290 nan 0.000 0.537 69 R N 0.608 121.090 120.500 -0.030 0.000 2.081 69 R HA 0.037 4.374 4.340 -0.006 0.000 0.235 69 R C 2.833 179.063 176.300 -0.117 0.000 1.131 69 R CA 1.613 57.668 56.100 -0.075 0.000 0.960 69 R CB -0.472 29.804 30.300 -0.040 0.000 0.856 69 R HN 0.258 nan 8.270 nan 0.000 0.436 70 A N 1.431 124.210 122.820 -0.069 0.000 1.859 70 A HA -0.217 4.100 4.320 -0.006 0.000 0.217 70 A C 2.243 179.783 177.584 -0.074 0.000 1.198 70 A CA 1.620 53.618 52.037 -0.065 0.000 0.629 70 A CB -0.923 18.056 19.000 -0.035 0.000 0.830 70 A HN 0.445 nan 8.150 nan 0.000 0.446 71 L N -0.972 120.220 121.223 -0.051 0.000 2.042 71 L HA -0.245 4.091 4.340 -0.006 0.000 0.210 71 L C 3.036 179.870 176.870 -0.060 0.000 1.076 71 L CA 1.444 56.263 54.840 -0.034 0.000 0.749 71 L CB -0.585 41.470 42.059 -0.008 0.000 0.893 71 L HN 0.503 nan 8.230 nan 0.000 0.432 72 A N 0.379 123.134 122.820 -0.108 0.000 1.865 72 A HA -0.262 4.054 4.320 -0.006 0.000 0.217 72 A C 2.073 179.495 177.584 -0.270 0.000 1.191 72 A CA 2.005 53.938 52.037 -0.174 0.000 0.623 72 A CB -0.751 18.093 19.000 -0.260 0.000 0.826 72 A HN 0.437 nan 8.150 nan 0.000 0.444 73 I N -0.265 120.087 120.570 -0.364 0.000 2.142 73 I HA -0.294 3.872 4.170 -0.006 0.000 0.240 73 I C 2.991 179.045 176.117 -0.106 0.000 1.078 73 I CA 1.165 62.291 61.300 -0.290 0.000 1.343 73 I CB -0.460 37.401 38.000 -0.231 0.000 1.046 73 I HN 0.359 nan 8.210 nan 0.000 0.405 74 A N 0.324 123.100 122.820 -0.073 0.000 1.986 74 A HA -0.169 4.147 4.320 -0.006 0.000 0.220 74 A C 2.401 179.986 177.584 0.001 0.000 1.171 74 A CA 1.988 54.011 52.037 -0.023 0.000 0.640 74 A CB -0.921 18.070 19.000 -0.016 0.000 0.811 74 A HN 0.297 nan 8.150 nan 0.000 0.451 75 V N -1.080 118.833 119.914 -0.003 0.000 2.488 75 V HA -0.204 3.913 4.120 -0.006 0.000 0.246 75 V C 2.473 178.594 176.094 0.046 0.000 1.046 75 V CA 2.031 64.342 62.300 0.018 0.000 1.053 75 V CB -0.552 31.291 31.823 0.032 0.000 0.679 75 V HN 0.648 nan 8.190 nan 0.000 0.458 76 M N 0.428 120.054 119.600 0.043 0.000 2.086 76 M HA -0.155 4.321 4.480 -0.006 0.000 0.261 76 M C 2.243 178.631 176.300 0.147 0.000 1.067 76 M CA 1.927 57.291 55.300 0.107 0.000 1.116 76 M CB -0.654 32.027 32.600 0.136 0.000 1.348 76 M HN 0.144 nan 8.290 nan 0.000 0.407 77 R N -0.046 120.509 120.500 0.091 0.000 2.083 77 R HA -0.196 4.140 4.340 -0.006 0.000 0.237 77 R C 2.087 178.441 176.300 0.090 0.000 1.137 77 R CA 2.059 58.211 56.100 0.086 0.000 0.951 77 R CB -0.236 30.094 30.300 0.051 0.000 0.851 77 R HN 0.414 nan 8.270 nan 0.000 0.434 78 K N -1.093 119.354 120.400 0.079 0.000 2.103 78 K HA -0.250 4.066 4.320 -0.006 0.000 0.207 78 K C 2.089 178.751 176.600 0.102 0.000 1.048 78 K CA 1.999 58.332 56.287 0.076 0.000 0.930 78 K CB -0.371 32.162 32.500 0.054 0.000 0.716 78 K HN 0.441 nan 8.250 nan 0.000 0.444 79 H N 0.730 119.816 119.070 0.026 0.000 2.395 79 H HA 0.035 4.587 4.556 -0.007 0.000 0.299 79 H C 1.801 177.167 175.328 0.064 0.000 1.070 79 H CA 1.410 57.474 56.048 0.027 0.000 1.356 79 H CB 0.316 30.089 29.762 0.019 0.000 1.401 79 H HN 0.034 nan 8.280 nan 0.000 0.524 80 R N -0.225 120.363 120.500 0.146 0.000 2.161 80 R HA 0.067 4.404 4.340 -0.006 0.000 0.213 80 R C 2.311 178.629 176.300 0.030 0.000 1.055 80 R CA 0.699 56.861 56.100 0.103 0.000 0.996 80 R CB 0.104 30.527 30.300 0.205 0.000 0.901 80 R HN 0.319 nan 8.270 nan 0.000 0.456 81 L N 0.460 121.706 121.223 0.038 0.000 1.994 81 L HA -0.159 4.177 4.340 -0.006 0.000 0.208 81 L C 2.675 179.542 176.870 -0.005 0.000 1.071 81 L CA 1.391 56.245 54.840 0.023 0.000 0.745 81 L CB -0.621 41.463 42.059 0.042 0.000 0.892 81 L HN 0.230 nan 8.230 nan 0.000 0.431 82 A N -0.138 122.679 122.820 -0.006 0.000 1.892 82 A HA -0.286 4.030 4.320 -0.006 0.000 0.218 82 A C 2.125 179.604 177.584 -0.174 0.000 1.188 82 A CA 2.081 54.103 52.037 -0.026 0.000 0.631 82 A CB -0.607 18.399 19.000 0.010 0.000 0.822 82 A HN 0.477 nan 8.150 nan 0.000 0.447 83 E N -0.955 119.121 120.200 -0.207 0.000 2.085 83 E HA -0.197 4.149 4.350 -0.006 0.000 0.194 83 E C 2.416 178.904 176.600 -0.187 0.000 0.994 83 E CA 0.928 57.206 56.400 -0.203 0.000 0.801 83 E CB -0.135 29.507 29.700 -0.096 0.000 0.743 83 E HN 0.409 nan 8.360 nan 0.000 0.453 84 R N 0.376 120.808 120.500 -0.115 0.000 2.073 84 R HA -0.158 4.178 4.340 -0.006 0.000 0.234 84 R C 2.498 178.720 176.300 -0.130 0.000 1.134 84 R CA 0.840 56.877 56.100 -0.106 0.000 0.952 84 R CB -0.716 29.557 30.300 -0.044 0.000 0.850 84 R HN 0.178 nan 8.270 nan 0.000 0.433 85 L N 1.415 122.579 121.223 -0.097 0.000 1.990 85 L HA -0.190 4.146 4.340 -0.006 0.000 0.213 85 L C 2.278 179.062 176.870 -0.143 0.000 1.072 85 L CA 1.695 56.490 54.840 -0.076 0.000 0.755 85 L CB -0.657 41.402 42.059 0.000 0.000 0.889 85 L HN 0.127 nan 8.230 nan 0.000 0.432 86 L N -1.886 119.199 121.223 -0.231 0.000 2.079 86 L HA -0.226 4.110 4.340 -0.006 0.000 0.210 86 L C 2.321 178.996 176.870 -0.325 0.000 1.081 86 L CA 1.084 55.741 54.840 -0.306 0.000 0.752 86 L CB -0.623 41.178 42.059 -0.430 0.000 0.896 86 L HN 0.169 nan 8.230 nan 0.000 0.433 87 V N -0.617 119.066 119.914 -0.384 0.000 2.300 87 V HA -0.191 3.925 4.120 -0.006 0.000 0.241 87 V C 1.955 177.849 176.094 -0.334 0.000 1.034 87 V CA 1.732 63.722 62.300 -0.517 0.000 1.021 87 V CB -0.354 31.013 31.823 -0.760 0.000 0.662 87 V HN 0.362 nan 8.190 nan 0.000 0.458 88 D N -0.303 119.960 120.400 -0.228 0.000 2.224 88 D HA -0.075 4.561 4.640 -0.006 0.000 0.205 88 D C 1.843 178.081 176.300 -0.104 0.000 0.965 88 D CA 1.075 54.993 54.000 -0.137 0.000 0.852 88 D CB 0.194 40.940 40.800 -0.089 0.000 0.947 88 D HN 0.355 nan 8.370 nan 0.000 0.494 89 V N -0.098 119.753 119.914 -0.105 0.000 2.911 89 V HA 0.121 4.237 4.120 -0.006 0.000 0.237 89 V C 2.132 178.183 176.094 -0.072 0.000 1.156 89 V CA 0.190 62.449 62.300 -0.068 0.000 1.180 89 V CB 0.441 32.239 31.823 -0.041 0.000 0.932 89 V HN 0.035 nan 8.190 nan 0.000 0.483 90 I N 0.744 121.255 120.570 -0.098 0.000 2.852 90 I HA 0.234 4.401 4.170 -0.006 0.000 0.264 90 I C 1.802 177.851 176.117 -0.113 0.000 1.179 90 I CA 1.109 62.357 61.300 -0.086 0.000 1.480 90 I CB -0.045 37.906 38.000 -0.083 0.000 1.111 90 I HN 0.515 nan 8.210 nan 0.000 0.441 91 G N 2.021 110.721 108.800 -0.167 0.000 2.160 91 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.251 91 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.251 91 G C 0.150 174.937 174.900 -0.188 0.000 1.008 91 G CA -0.055 44.940 45.100 -0.175 0.000 0.724 91 G HN 0.245 nan 8.290 nan 0.000 0.514 92 L N 1.376 122.467 121.223 -0.221 0.000 2.490 92 L HA 0.491 4.827 4.340 -0.006 0.000 0.274 92 L C -1.400 175.318 176.870 -0.253 0.000 1.201 92 L CA -1.308 53.410 54.840 -0.203 0.000 0.869 92 L CB 0.069 41.994 42.059 -0.224 0.000 1.123 92 L HN 0.002 nan 8.230 nan 0.000 0.484 93 P HA -0.046 nan 4.420 nan 0.000 0.264 93 P C -0.155 177.112 177.300 -0.054 0.000 1.183 93 P CA 0.279 63.331 63.100 -0.080 0.000 0.763 93 P CB 0.251 31.959 31.700 0.012 0.000 0.807 94 W N 2.438 123.734 121.300 -0.008 0.000 2.305 94 W HA -0.240 4.416 4.660 -0.006 0.000 0.308 94 W C 2.230 178.824 176.519 0.125 0.000 1.226 94 W CA 1.633 58.997 57.345 0.033 0.000 1.253 94 W CB -0.771 28.710 29.460 0.035 0.000 1.146 94 W HN 0.474 nan 8.180 nan 0.000 0.507 95 E N 0.554 120.944 120.200 0.316 0.000 2.333 95 E HA -0.204 4.143 4.350 -0.006 0.000 0.198 95 E C 1.119 177.818 176.600 0.165 0.000 1.007 95 E CA 1.627 58.162 56.400 0.225 0.000 0.845 95 E CB -0.478 29.313 29.700 0.151 0.000 0.766 95 E HN 0.394 nan 8.360 nan 0.000 0.507 96 E N 0.576 120.845 120.200 0.115 0.000 2.431 96 E HA -0.017 4.330 4.350 -0.006 0.000 0.200 96 E C 2.063 178.680 176.600 0.028 0.000 0.995 96 E CA 0.612 57.045 56.400 0.056 0.000 0.915 96 E CB 0.599 30.301 29.700 0.004 0.000 0.930 96 E HN 0.213 nan 8.360 nan 0.000 0.496 97 V N -0.051 119.891 119.914 0.047 0.000 2.515 97 V HA -0.268 3.849 4.120 -0.006 0.000 0.250 97 V C 2.147 178.258 176.094 0.028 0.000 1.058 97 V CA 2.281 64.551 62.300 -0.050 0.000 1.064 97 V CB -0.303 31.428 31.823 -0.153 0.000 0.675 97 V HN 0.323 nan 8.190 nan 0.000 0.461 98 H N 1.291 120.447 119.070 0.143 0.000 2.276 98 H HA 0.048 4.601 4.556 -0.006 0.000 0.301 98 H C 2.254 177.622 175.328 0.067 0.000 1.073 98 H CA 2.580 58.695 56.048 0.113 0.000 1.311 98 H CB -0.625 29.177 29.762 0.067 0.000 1.379 98 H HN 0.483 nan 8.280 nan 0.000 0.494 99 A N 0.337 123.145 122.820 -0.021 0.000 1.917 99 A HA -0.283 4.034 4.320 -0.006 0.000 0.219 99 A C 2.345 179.858 177.584 -0.118 0.000 1.182 99 A CA 2.179 54.174 52.037 -0.070 0.000 0.633 99 A CB -0.810 18.212 19.000 0.038 0.000 0.819 99 A HN 0.649 nan 8.150 nan 0.000 0.448 100 E N -0.086 120.018 120.200 -0.161 0.000 2.017 100 E HA -0.084 4.262 4.350 -0.006 0.000 0.193 100 E C 2.114 178.498 176.600 -0.361 0.000 0.997 100 E CA 1.704 57.934 56.400 -0.283 0.000 0.804 100 E CB -0.523 28.894 29.700 -0.471 0.000 0.757 100 E HN 0.485 nan 8.360 nan 0.000 0.448 101 A N 0.178 122.745 122.820 -0.422 0.000 2.042 101 A HA -0.274 4.042 4.320 -0.006 0.000 0.222 101 A C 2.548 180.081 177.584 -0.085 0.000 1.167 101 A CA 1.668 53.493 52.037 -0.354 0.000 0.649 101 A CB -1.403 17.236 19.000 -0.601 0.000 0.809 101 A HN 0.586 nan 8.150 nan 0.000 0.457 102 C N -0.819 118.422 119.300 -0.099 0.000 2.419 102 C HA -0.020 4.436 4.460 -0.006 0.000 0.283 102 C C 2.809 177.873 174.990 0.123 0.000 1.373 102 C CA 1.203 60.223 59.018 0.003 0.000 1.781 102 C CB -1.299 26.384 27.740 -0.095 0.000 1.886 102 C HN 0.640 nan 8.230 nan 0.000 0.520 103 R N -1.744 118.862 120.500 0.177 0.000 2.146 103 R HA 0.034 4.370 4.340 -0.006 0.000 0.206 103 R C 1.979 178.483 176.300 0.340 0.000 1.049 103 R CA 0.997 57.288 56.100 0.319 0.000 1.029 103 R CB -0.438 30.043 30.300 0.301 0.000 0.949 103 R HN 0.472 nan 8.270 nan 0.000 0.471 104 W N 2.741 124.028 121.300 -0.022 0.000 2.402 104 W HA -0.095 4.561 4.660 -0.006 0.000 0.286 104 W C 1.996 178.470 176.519 -0.075 0.000 1.221 104 W CA 1.047 58.370 57.345 -0.037 0.000 1.257 104 W CB -0.477 28.951 29.460 -0.055 0.000 1.120 104 W HN 0.265 nan 8.180 nan 0.000 0.551 105 E N -0.951 119.287 120.200 0.064 0.000 2.267 105 E HA -0.242 4.104 4.350 -0.006 0.000 0.197 105 E C 1.210 177.691 176.600 -0.198 0.000 0.998 105 E CA 1.642 57.975 56.400 -0.112 0.000 0.830 105 E CB -0.768 28.801 29.700 -0.219 0.000 0.751 105 E HN 0.364 nan 8.360 nan 0.000 0.491 106 H N 0.179 119.315 119.070 0.109 0.000 2.551 106 H HA 0.126 4.679 4.556 -0.004 0.000 0.271 106 H C 1.794 177.141 175.328 0.032 0.000 0.984 106 H CA 1.067 57.154 56.048 0.065 0.000 1.164 106 H CB 1.198 30.996 29.762 0.061 0.000 1.437 106 H HN 0.330 nan 8.280 nan 0.000 0.550 107 V N -3.158 116.805 119.914 0.082 0.000 3.548 107 V HA 0.270 4.386 4.120 -0.006 0.000 0.279 107 V C 0.722 176.802 176.094 -0.022 0.000 1.446 107 V CA -0.188 62.120 62.300 0.014 0.000 1.023 107 V CB 0.188 31.984 31.823 -0.044 0.000 0.820 107 V HN -0.059 nan 8.190 nan 0.000 0.438 108 M N 3.292 122.888 119.600 -0.007 0.000 2.200 108 M HA 0.471 4.947 4.480 -0.006 0.000 0.355 108 M C 0.636 176.936 176.300 -0.001 0.000 1.283 108 M CA 0.286 55.578 55.300 -0.013 0.000 1.124 108 M CB 1.312 33.925 32.600 0.021 0.000 1.625 108 M HN 0.484 nan 8.290 nan 0.000 0.463 109 S N 1.591 117.285 115.700 -0.010 0.000 2.669 109 S HA 0.245 4.712 4.470 -0.006 0.000 0.270 109 S C 0.656 175.258 174.600 0.002 0.000 1.225 109 S CA -0.814 57.384 58.200 -0.004 0.000 0.991 109 S CB 1.048 64.241 63.200 -0.012 0.000 0.987 109 S HN 0.770 nan 8.310 nan 0.000 0.552 110 E N 0.441 120.643 120.200 0.004 0.000 2.204 110 E HA -0.154 4.193 4.350 -0.006 0.000 0.194 110 E C 0.919 177.522 176.600 0.005 0.000 0.989 110 E CA 1.194 57.598 56.400 0.006 0.000 0.824 110 E CB -0.219 29.484 29.700 0.005 0.000 0.756 110 E HN 0.662 nan 8.360 nan 0.000 0.477 111 D N 0.395 120.795 120.400 0.000 0.000 2.092 111 D HA -0.147 4.489 4.640 -0.006 0.000 0.193 111 D C 1.987 178.287 176.300 -0.000 0.000 0.994 111 D CA 0.825 54.825 54.000 -0.001 0.000 0.828 111 D CB -0.229 40.567 40.800 -0.006 0.000 0.963 111 D HN -0.060 nan 8.370 nan 0.000 0.450 112 V N 0.692 120.605 119.914 -0.003 0.000 2.332 112 V HA -0.258 3.858 4.120 -0.006 0.000 0.248 112 V C 2.233 178.334 176.094 0.012 0.000 1.055 112 V CA 1.777 64.078 62.300 0.001 0.000 1.038 112 V CB -0.377 31.441 31.823 -0.007 0.000 0.651 112 V HN 0.248 nan 8.190 nan 0.000 0.450 113 E N -0.463 119.746 120.200 0.016 0.000 2.049 113 E HA -0.271 4.075 4.350 -0.006 0.000 0.198 113 E C 2.493 179.105 176.600 0.019 0.000 1.007 113 E CA 1.638 58.052 56.400 0.023 0.000 0.809 113 E CB -0.203 29.511 29.700 0.023 0.000 0.749 113 E HN 0.514 nan 8.360 nan 0.000 0.450 114 R N 0.293 120.801 120.500 0.014 0.000 2.094 114 R HA -0.150 4.186 4.340 -0.006 0.000 0.239 114 R C 2.461 178.767 176.300 0.011 0.000 1.137 114 R CA 1.489 57.596 56.100 0.012 0.000 0.943 114 R CB -0.272 30.033 30.300 0.009 0.000 0.850 114 R HN 0.043 nan 8.270 nan 0.000 0.433 115 R N 0.438 120.943 120.500 0.009 0.000 2.120 115 R HA -0.071 4.265 4.340 -0.006 0.000 0.234 115 R C 2.272 178.578 176.300 0.011 0.000 1.123 115 R CA 0.974 57.079 56.100 0.008 0.000 0.975 115 R CB -0.201 30.102 30.300 0.005 0.000 0.866 115 R HN 0.227 nan 8.270 nan 0.000 0.446 116 L N -0.308 120.925 121.223 0.016 0.000 2.093 116 L HA -0.159 4.177 4.340 -0.006 0.000 0.208 116 L C 2.127 179.006 176.870 0.016 0.000 1.085 116 L CA 0.873 55.725 54.840 0.019 0.000 0.755 116 L CB -0.226 41.851 42.059 0.029 0.000 0.904 116 L HN 0.073 nan 8.230 nan 0.000 0.435 117 V N -0.081 119.843 119.914 0.016 0.000 2.332 117 V HA -0.333 3.783 4.120 -0.006 0.000 0.248 117 V C 2.472 178.574 176.094 0.012 0.000 1.055 117 V CA 1.807 64.116 62.300 0.016 0.000 1.038 117 V CB -0.454 31.379 31.823 0.018 0.000 0.651 117 V HN 0.404 nan 8.190 nan 0.000 0.450 118 K N -0.540 119.866 120.400 0.010 0.000 2.025 118 K HA -0.088 4.228 4.320 -0.006 0.000 0.207 118 K C 2.039 178.642 176.600 0.006 0.000 1.049 118 K CA 1.224 57.516 56.287 0.008 0.000 0.933 118 K CB -0.256 32.248 32.500 0.007 0.000 0.714 118 K HN 0.287 nan 8.250 nan 0.000 0.438 119 V N 1.548 121.465 119.914 0.005 0.000 2.626 119 V HA -0.153 3.963 4.120 -0.006 0.000 0.252 119 V C 1.645 177.739 176.094 0.000 0.000 1.067 119 V CA 1.323 63.625 62.300 0.003 0.000 1.081 119 V CB -0.260 31.566 31.823 0.004 0.000 0.686 119 V HN 0.284 nan 8.190 nan 0.000 0.468 120 L N 0.419 121.643 121.223 0.002 0.000 2.627 120 L HA 0.225 4.561 4.340 -0.006 0.000 0.232 120 L C 0.370 177.241 176.870 0.000 0.000 1.150 120 L CA 0.018 54.856 54.840 -0.002 0.000 0.917 120 L CB -1.163 40.895 42.059 -0.002 0.000 1.104 120 L HN 0.515 nan 8.230 nan 0.000 0.445 121 N N 0.877 119.579 118.700 0.002 0.000 2.696 121 N HA -0.244 4.493 4.740 -0.006 0.000 0.256 121 N C -0.626 174.889 175.510 0.008 0.000 1.031 121 N CA 0.339 53.391 53.050 0.004 0.000 0.730 121 N CB -1.573 36.915 38.487 0.002 0.000 0.894 121 N HN 0.326 nan 8.380 nan 0.000 0.544 122 N N -3.144 115.562 118.700 0.010 0.000 2.696 122 N HA -0.114 4.622 4.740 -0.006 0.000 0.256 122 N C -2.376 173.145 175.510 0.018 0.000 1.031 122 N CA 1.051 54.110 53.050 0.015 0.000 0.730 122 N CB -0.623 37.872 38.487 0.014 0.000 0.894 122 N HN 0.561 nan 8.380 nan 0.000 0.544 123 P HA 0.168 nan 4.420 nan 0.000 0.275 123 P C 0.727 178.046 177.300 0.032 0.000 1.228 123 P CA -0.029 63.085 63.100 0.023 0.000 0.786 123 P CB 0.807 32.519 31.700 0.020 0.000 0.927 124 T N -3.172 111.405 114.554 0.038 0.000 3.040 124 T HA 0.196 4.542 4.350 -0.006 0.000 0.266 124 T C 0.516 175.250 174.700 0.057 0.000 1.005 124 T CA 0.027 62.154 62.100 0.046 0.000 0.906 124 T CB -0.418 68.477 68.868 0.046 0.000 1.082 124 T HN 0.629 nan 8.240 nan 0.000 0.531 125 T N -0.374 114.215 114.554 0.058 0.000 2.916 125 T HA 0.644 4.991 4.350 -0.006 0.000 0.305 125 T C -0.284 174.465 174.700 0.081 0.000 1.119 125 T CA -0.409 61.736 62.100 0.075 0.000 1.008 125 T CB 1.828 70.740 68.868 0.072 0.000 1.129 125 T HN 0.241 nan 8.240 nan 0.000 0.480 126 S N 2.226 117.997 115.700 0.118 0.000 2.593 126 S HA 0.336 4.803 4.470 -0.006 0.000 0.269 126 S C -1.243 173.426 174.600 0.114 0.000 1.334 126 S CA -1.043 57.236 58.200 0.131 0.000 1.015 126 S CB 0.383 63.729 63.200 0.243 0.000 0.912 126 S HN 0.668 nan 8.310 nan 0.000 0.541 127 P HA -0.044 nan 4.420 nan 0.000 0.228 127 P C 0.718 178.042 177.300 0.040 0.000 1.151 127 P CA 1.113 64.239 63.100 0.043 0.000 0.770 127 P CB -0.225 31.438 31.700 -0.061 0.000 0.786 128 F N -0.522 119.564 119.950 0.227 0.000 2.780 128 F HA 0.269 4.793 4.527 -0.006 0.000 0.299 128 F C 2.031 177.863 175.800 0.054 0.000 1.146 128 F CA 0.902 58.972 58.000 0.118 0.000 1.428 128 F CB -0.409 38.659 39.000 0.114 0.000 1.115 128 F HN 0.069 nan 8.300 nan 0.000 0.583 129 G N -0.032 108.888 108.800 0.200 0.000 2.213 129 G HA2 -0.276 3.681 3.960 -0.006 0.000 0.226 129 G HA3 -0.276 3.681 3.960 -0.006 0.000 0.226 129 G C -0.102 174.868 174.900 0.117 0.000 0.992 129 G CA -0.359 44.815 45.100 0.123 0.000 0.632 129 G HN 0.356 nan 8.290 nan 0.000 0.511 130 N N 3.276 122.069 118.700 0.155 0.000 2.497 130 N HA 0.471 5.208 4.740 -0.006 0.000 0.268 130 N C -2.166 173.413 175.510 0.116 0.000 1.171 130 N CA -0.691 52.431 53.050 0.121 0.000 0.948 130 N CB 0.972 39.541 38.487 0.137 0.000 1.069 130 N HN 0.249 nan 8.380 nan 0.000 0.460 131 P HA 0.033 nan 4.420 nan 0.000 0.268 131 P C -0.330 177.031 177.300 0.101 0.000 1.205 131 P CA 0.168 63.317 63.100 0.082 0.000 0.771 131 P CB 0.713 32.451 31.700 0.063 0.000 0.858 132 I N 5.168 125.794 120.570 0.092 0.000 2.322 132 I HA 0.177 4.343 4.170 -0.006 0.000 0.292 132 I C -1.371 174.798 176.117 0.087 0.000 1.060 132 I CA -1.964 59.393 61.300 0.096 0.000 1.309 132 I CB 0.762 38.810 38.000 0.079 0.000 1.415 132 I HN 0.225 nan 8.210 nan 0.000 0.492 133 P HA 0.192 nan 4.420 nan 0.000 0.279 133 P C 0.592 177.926 177.300 0.056 0.000 1.276 133 P CA -0.128 63.026 63.100 0.091 0.000 0.801 133 P CB 0.891 32.672 31.700 0.135 0.000 1.127 134 G N -0.097 108.725 108.800 0.037 0.000 2.233 134 G HA2 -0.277 3.680 3.960 -0.006 0.000 0.270 134 G HA3 -0.277 3.680 3.960 -0.006 0.000 0.270 134 G C 0.762 175.675 174.900 0.022 0.000 1.011 134 G CA 0.553 45.664 45.100 0.018 0.000 0.762 134 G HN 0.470 nan 8.290 nan 0.000 0.511 135 L N -0.864 120.376 121.223 0.029 0.000 2.217 135 L HA -0.031 4.305 4.340 -0.006 0.000 0.211 135 L C 2.849 179.732 176.870 0.021 0.000 1.107 135 L CA 1.011 55.867 54.840 0.027 0.000 0.783 135 L CB -0.315 41.763 42.059 0.032 0.000 0.919 135 L HN 0.297 nan 8.230 nan 0.000 0.442 136 V N 0.274 120.200 119.914 0.020 0.000 2.255 136 V HA -0.202 3.914 4.120 -0.006 0.000 0.243 136 V C 2.555 178.657 176.094 0.012 0.000 1.038 136 V CA 1.887 64.196 62.300 0.016 0.000 1.008 136 V CB -0.628 31.204 31.823 0.016 0.000 0.645 136 V HN 0.560 nan 8.190 nan 0.000 0.449 137 E N 0.623 120.828 120.200 0.010 0.000 2.204 137 E HA -0.200 4.146 4.350 -0.006 0.000 0.194 137 E C 2.272 178.876 176.600 0.006 0.000 0.989 137 E CA 1.010 57.413 56.400 0.006 0.000 0.824 137 E CB -0.663 29.037 29.700 0.000 0.000 0.756 137 E HN 0.530 nan 8.360 nan 0.000 0.477 138 L N 0.771 121.999 121.223 0.009 0.000 2.013 138 L HA -0.173 4.163 4.340 -0.006 0.000 0.212 138 L C 1.479 178.355 176.870 0.009 0.000 1.073 138 L CA 2.511 57.357 54.840 0.010 0.000 0.753 138 L CB -0.503 41.565 42.059 0.015 0.000 0.890 138 L HN 0.504 nan 8.230 nan 0.000 0.432 139 G N -2.070 106.737 108.800 0.011 0.000 2.173 139 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.142 139 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.142 139 G C 0.473 175.380 174.900 0.011 0.000 1.019 139 G CA 0.214 45.320 45.100 0.010 0.000 0.699 139 G HN 0.459 nan 8.290 nan 0.000 0.495 140 V N -3.385 116.537 119.914 0.014 0.000 3.477 140 V HA 0.853 4.969 4.120 -0.006 0.000 0.297 140 V C 0.600 176.704 176.094 0.016 0.000 1.433 140 V CA 0.825 63.133 62.300 0.014 0.000 1.052 140 V CB 0.399 32.231 31.823 0.015 0.000 0.895 140 V HN 1.945 nan 8.190 nan 0.000 0.438 141 A N 0.494 123.324 122.820 0.017 0.000 2.604 141 A HA 0.854 5.170 4.320 -0.006 0.000 0.295 141 A C -0.449 177.147 177.584 0.019 0.000 1.067 141 A CA 0.158 52.206 52.037 0.020 0.000 0.683 141 A CB 1.539 20.553 19.000 0.023 0.000 1.281 141 A HN 0.983 nan 8.150 nan 0.000 0.407 142 S N 0.200 115.913 115.700 0.021 0.000 2.566 142 S HA 0.691 5.157 4.470 -0.006 0.000 0.298 142 S C -0.590 174.024 174.600 0.024 0.000 1.083 142 S CA -0.693 57.520 58.200 0.021 0.000 0.978 142 S CB 1.743 64.955 63.200 0.021 0.000 1.073 142 S HN 0.771 nan 8.310 nan 0.000 0.491 143 E N 2.026 122.238 120.200 0.020 0.000 2.257 143 E HA 0.100 4.446 4.350 -0.006 0.000 0.278 143 E C -0.626 175.988 176.600 0.023 0.000 1.049 143 E CA -0.226 56.185 56.400 0.018 0.000 0.876 143 E CB 0.314 30.018 29.700 0.007 0.000 1.035 143 E HN 0.708 nan 8.360 nan 0.000 0.419 144 N N 5.691 124.412 118.700 0.034 0.000 2.531 144 N HA 0.144 4.880 4.740 -0.006 0.000 0.268 144 N C -0.655 174.886 175.510 0.051 0.000 1.023 144 N CA -0.494 52.584 53.050 0.047 0.000 0.896 144 N CB 0.765 39.289 38.487 0.061 0.000 1.233 144 N HN 0.284 nan 8.380 nan 0.000 0.512 145 L N 2.453 123.675 121.223 -0.002 0.000 2.514 145 L HA 0.118 4.454 4.340 -0.006 0.000 0.280 145 L C -0.004 176.857 176.870 -0.015 0.000 1.223 145 L CA -0.303 54.464 54.840 -0.122 0.000 0.864 145 L CB -0.285 41.599 42.059 -0.293 0.000 1.118 145 L HN 0.574 nan 8.230 nan 0.000 0.494 146 Y N 0.706 120.906 120.300 -0.166 0.000 2.409 146 Y HA 0.735 5.282 4.550 -0.006 0.000 0.343 146 Y C -0.839 174.972 175.900 -0.148 0.000 0.973 146 Y CA -1.452 56.615 58.100 -0.054 0.000 1.064 146 Y CB 0.900 39.368 38.460 0.014 0.000 1.207 146 Y HN 0.223 nan 8.280 nan 0.000 0.452 147 F N 0.000 120.024 119.950 0.123 0.000 2.286 147 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 147 F CA 0.000 58.022 58.000 0.036 0.000 1.383 147 F CB 0.000 39.021 39.000 0.035 0.000 1.145 147 F HN 0.000 nan 8.300 nan 0.000 0.574