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 3iwp_1_F DATA FIRST_RESID 25 DATA SEQUENCE GFLMEVcVDS VESAVNAERG GADRIELcSG LSEGGTTPSM GVLQVVKQSV DATA SEQUENCE QIPVFVMIRP RGGDFLYSDR EIEVMKADIR LAKLYGADGL VFGALTEDGH DATA SEQUENCE IDKELCMSLM AICRPLPVTF HRAFDMVHDP MAALETLLTL GFERVLTSGC DATA SEQUENCE DSSALEGLPL IKRLIEQAKG RIVVMPGGGI TDRNLQRILE GSGATEFHCS DATA SEQUENCE ARSTRDSGMK FRNSSVAMGX XXXXXEYSLK VTDVTKVRTL NAIAKNI 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 25 G C 0.000 175.055 174.900 0.259 0.000 0.946 25 G CA 0.000 45.169 45.100 0.115 0.000 0.502 26 F N -0.951 119.024 119.950 0.041 0.000 2.829 26 F HA 0.761 5.288 4.527 0.000 0.000 0.319 26 F C -2.355 173.468 175.800 0.038 0.000 1.153 26 F CA -1.416 56.625 58.000 0.068 0.000 0.912 26 F CB 0.830 39.904 39.000 0.123 0.000 1.292 26 F HN 0.490 nan 8.300 nan 0.000 0.447 27 L N 3.424 124.712 121.223 0.109 0.000 2.410 27 L HA 0.600 4.940 4.340 0.000 0.000 0.270 27 L C -0.925 175.870 176.870 -0.124 0.000 0.983 27 L CA -0.830 53.943 54.840 -0.112 0.000 0.822 27 L CB 2.123 44.099 42.059 -0.139 0.000 1.285 27 L HN 0.912 nan 8.230 nan 0.000 0.409 28 M N 3.878 123.313 119.600 -0.275 0.000 2.149 28 M HA 0.364 4.844 4.480 0.000 0.000 0.342 28 M C -0.663 175.370 176.300 -0.445 0.000 1.068 28 M CA -0.285 54.614 55.300 -0.668 0.000 0.991 28 M CB 1.516 33.855 32.600 -0.435 0.000 1.596 28 M HN 0.617 nan 8.290 nan 0.000 0.439 29 E N 4.581 124.497 120.200 -0.473 0.000 2.151 29 E HA 0.514 4.864 4.350 0.000 0.000 0.275 29 E C -1.915 174.489 176.600 -0.328 0.000 0.936 29 E CA -0.733 55.489 56.400 -0.295 0.000 0.777 29 E CB 1.559 31.157 29.700 -0.170 0.000 1.108 29 E HN 0.604 nan 8.360 nan 0.000 0.401 30 V N 5.207 124.975 119.914 -0.243 0.000 2.487 30 V HA 0.183 4.303 4.120 0.000 0.000 0.298 30 V C -0.096 175.909 176.094 -0.149 0.000 1.028 30 V CA -1.055 61.099 62.300 -0.244 0.000 0.860 30 V CB 1.316 33.052 31.823 -0.144 0.000 0.991 30 V HN 0.932 nan 8.190 nan 0.000 0.427 31 c N 6.472 124.971 118.600 -0.169 0.000 2.585 31 c HA 0.740 5.310 4.570 0.000 0.000 0.406 31 c C 0.128 174.226 174.090 0.013 0.000 1.312 31 c CA 0.102 56.444 56.329 0.022 0.000 1.924 31 c CB 0.203 42.807 42.510 0.157 0.000 2.578 31 c HN 0.800 nan 8.230 nan 0.000 0.580 32 V N 5.774 125.712 119.914 0.039 0.000 3.040 32 V HA 0.496 4.616 4.120 0.000 0.000 0.312 32 V C 0.062 176.178 176.094 0.037 0.000 1.115 32 V CA -0.075 62.241 62.300 0.027 0.000 0.998 32 V CB 2.161 33.995 31.823 0.019 0.000 1.042 32 V HN 1.037 nan 8.190 nan 0.000 0.433 33 D N 0.778 121.193 120.400 0.026 0.000 2.482 33 D HA 0.190 4.830 4.640 0.000 0.000 0.251 33 D C 0.463 176.775 176.300 0.019 0.000 1.073 33 D CA 1.155 55.170 54.000 0.024 0.000 0.892 33 D CB 1.273 42.084 40.800 0.019 0.000 1.202 33 D HN 0.679 nan 8.370 nan 0.000 0.496 34 S N -1.305 114.404 115.700 0.016 0.000 2.685 34 S HA 0.358 4.829 4.470 0.000 0.000 0.282 34 S C 1.087 175.694 174.600 0.013 0.000 1.159 34 S CA -0.408 57.799 58.200 0.012 0.000 0.833 34 S CB 1.438 64.643 63.200 0.009 0.000 1.151 34 S HN -0.194 nan 8.310 nan 0.000 0.485 35 V N 1.437 121.357 119.914 0.010 0.000 2.261 35 V HA -0.119 4.001 4.120 0.000 0.000 0.246 35 V C 2.783 178.883 176.094 0.010 0.000 1.047 35 V CA 2.397 64.704 62.300 0.010 0.000 1.015 35 V CB -1.268 30.559 31.823 0.008 0.000 0.642 35 V HN 1.044 nan 8.190 nan 0.000 0.446 36 E N 0.359 120.565 120.200 0.008 0.000 2.097 36 E HA -0.265 4.085 4.350 0.000 0.000 0.196 36 E C 2.294 178.899 176.600 0.008 0.000 1.000 36 E CA 1.948 58.352 56.400 0.008 0.000 0.804 36 E CB -0.179 29.526 29.700 0.008 0.000 0.740 36 E HN 0.564 nan 8.360 nan 0.000 0.454 37 S N 0.013 115.718 115.700 0.008 0.000 2.368 37 S HA -0.122 4.348 4.470 0.000 0.000 0.225 37 S C 1.954 176.557 174.600 0.005 0.000 1.030 37 S CA 0.933 59.137 58.200 0.007 0.000 0.999 37 S CB -0.234 62.971 63.200 0.008 0.000 0.844 37 S HN 0.514 nan 8.310 nan 0.000 0.459 38 A N 1.109 123.934 122.820 0.009 0.000 1.877 38 A HA -0.056 4.264 4.320 0.000 0.000 0.216 38 A C 2.321 179.908 177.584 0.006 0.000 1.186 38 A CA 1.595 53.637 52.037 0.009 0.000 0.620 38 A CB -0.930 18.080 19.000 0.016 0.000 0.822 38 A HN 0.348 nan 8.150 nan 0.000 0.443 39 V N 0.937 120.855 119.914 0.007 0.000 2.343 39 V HA -0.268 3.852 4.120 0.000 0.000 0.247 39 V C 2.261 178.357 176.094 0.004 0.000 1.051 39 V CA 2.220 64.523 62.300 0.006 0.000 1.036 39 V CB -1.124 30.704 31.823 0.007 0.000 0.654 39 V HN 0.540 nan 8.190 nan 0.000 0.451 40 N N 0.684 119.387 118.700 0.004 0.000 2.166 40 N HA -0.105 4.636 4.740 0.000 0.000 0.186 40 N C 1.851 177.362 175.510 0.001 0.000 1.019 40 N CA 1.590 54.642 53.050 0.004 0.000 0.856 40 N CB -0.619 37.871 38.487 0.005 0.000 0.993 40 N HN 0.492 nan 8.380 nan 0.000 0.426 41 A N 0.743 123.561 122.820 -0.004 0.000 1.933 41 A HA -0.183 4.137 4.320 0.000 0.000 0.218 41 A C 2.155 179.732 177.584 -0.012 0.000 1.175 41 A CA 1.636 53.665 52.037 -0.012 0.000 0.628 41 A CB -0.441 18.546 19.000 -0.021 0.000 0.814 41 A HN 0.425 nan 8.150 nan 0.000 0.444 42 E N 0.030 120.225 120.200 -0.008 0.000 2.060 42 E HA -0.159 4.191 4.350 0.000 0.000 0.189 42 E C 2.083 178.681 176.600 -0.003 0.000 0.974 42 E CA 0.789 57.183 56.400 -0.009 0.000 0.808 42 E CB -0.156 29.541 29.700 -0.006 0.000 0.768 42 E HN 0.711 nan 8.360 nan 0.000 0.453 43 R N -0.293 120.208 120.500 0.001 0.000 2.357 43 R HA 0.035 4.375 4.340 0.000 0.000 0.202 43 R C 1.465 177.770 176.300 0.008 0.000 1.047 43 R CA 1.078 57.181 56.100 0.005 0.000 1.034 43 R CB -0.089 30.214 30.300 0.006 0.000 0.875 43 R HN 0.096 nan 8.270 nan 0.000 0.473 44 G N -0.818 107.987 108.800 0.008 0.000 3.062 44 G HA2 0.326 4.287 3.960 0.000 0.000 0.228 44 G HA3 0.326 4.287 3.960 0.000 0.000 0.228 44 G C 0.810 175.725 174.900 0.025 0.000 1.094 44 G CA 0.079 45.188 45.100 0.016 0.000 0.782 44 G HN 0.483 nan 8.290 nan 0.000 0.541 45 G N -0.942 107.867 108.800 0.015 0.000 2.184 45 G HA2 0.184 4.144 3.960 0.000 0.000 0.206 45 G HA3 0.184 4.144 3.960 0.000 0.000 0.206 45 G C 0.536 175.438 174.900 0.004 0.000 0.995 45 G CA 0.095 45.208 45.100 0.021 0.000 0.651 45 G HN 1.286 nan 8.290 nan 0.000 0.511 46 A N 0.391 123.200 122.820 -0.018 0.000 2.498 46 A HA 0.515 4.835 4.320 0.000 0.000 0.239 46 A C 1.202 178.734 177.584 -0.086 0.000 1.068 46 A CA 0.929 52.931 52.037 -0.059 0.000 0.766 46 A CB 0.300 19.258 19.000 -0.072 0.000 1.003 46 A HN 0.222 nan 8.150 nan 0.000 0.497 47 D N 0.625 120.944 120.400 -0.134 0.000 2.213 47 D HA 0.039 4.679 4.640 0.000 0.000 0.205 47 D C 0.848 177.066 176.300 -0.137 0.000 0.961 47 D CA 1.186 55.095 54.000 -0.151 0.000 0.853 47 D CB 0.208 40.881 40.800 -0.211 0.000 0.967 47 D HN 0.787 nan 8.370 nan 0.000 0.496 48 R N 0.218 120.621 120.500 -0.162 0.000 2.734 48 R HA 0.586 4.926 4.340 0.000 0.000 0.271 48 R C -1.245 174.978 176.300 -0.129 0.000 1.021 48 R CA -0.869 55.141 56.100 -0.150 0.000 0.893 48 R CB 1.103 31.249 30.300 -0.257 0.000 1.244 48 R HN -0.061 nan 8.270 nan 0.000 0.464 49 I N -1.978 118.555 120.570 -0.062 0.000 2.646 49 I HA 0.557 4.728 4.170 0.000 0.000 0.299 49 I C -0.740 175.407 176.117 0.050 0.000 1.036 49 I CA -0.914 60.375 61.300 -0.018 0.000 1.074 49 I CB 2.250 40.255 38.000 0.009 0.000 1.258 49 I HN 0.755 nan 8.210 nan 0.000 0.430 50 E N 5.823 126.071 120.200 0.080 0.000 2.156 50 E HA 0.402 4.752 4.350 0.000 0.000 0.279 50 E C -1.466 175.215 176.600 0.135 0.000 0.965 50 E CA -0.806 55.693 56.400 0.164 0.000 0.789 50 E CB 1.843 31.666 29.700 0.206 0.000 1.098 50 E HN 0.717 nan 8.360 nan 0.000 0.397 51 L N 5.526 126.833 121.223 0.140 0.000 2.325 51 L HA 0.249 4.589 4.340 0.000 0.000 0.284 51 L C -0.828 176.103 176.870 0.102 0.000 1.089 51 L CA -0.590 54.311 54.840 0.102 0.000 0.836 51 L CB 0.200 42.313 42.059 0.090 0.000 1.184 51 L HN 0.725 nan 8.230 nan 0.000 0.444 52 c N 1.444 120.096 118.600 0.087 0.000 2.801 52 c HA 0.370 4.940 4.570 0.000 0.000 0.296 52 c C 0.579 174.704 174.090 0.060 0.000 1.054 52 c CA -1.176 55.204 56.329 0.084 0.000 1.442 52 c CB -0.081 42.490 42.510 0.102 0.000 1.860 52 c HN 0.776 nan 8.230 nan 0.000 0.459 53 S N 1.931 117.661 115.700 0.049 0.000 2.606 53 S HA 0.511 4.981 4.470 0.000 0.000 0.257 53 S C 1.380 176.000 174.600 0.032 0.000 1.327 53 S CA 1.336 59.556 58.200 0.034 0.000 0.984 53 S CB 0.271 63.486 63.200 0.025 0.000 0.941 53 S HN 2.523 nan 8.310 nan 0.000 0.576 54 G N 1.576 110.388 108.800 0.021 0.000 2.341 54 G HA2 -0.212 3.748 3.960 0.000 0.000 0.292 54 G HA3 -0.212 3.748 3.960 0.000 0.000 0.292 54 G C 0.591 175.503 174.900 0.019 0.000 1.021 54 G CA 0.630 45.740 45.100 0.016 0.000 0.905 54 G HN 0.708 nan 8.290 nan 0.000 0.508 55 L N 0.536 121.773 121.223 0.024 0.000 2.043 55 L HA -0.197 4.143 4.340 0.000 0.000 0.212 55 L C 3.039 179.922 176.870 0.023 0.000 1.075 55 L CA 2.230 57.088 54.840 0.030 0.000 0.752 55 L CB -0.537 41.541 42.059 0.032 0.000 0.891 55 L HN 0.659 nan 8.230 nan 0.000 0.432 56 S N -1.279 114.429 115.700 0.014 0.000 2.571 56 S HA -0.161 4.309 4.470 0.000 0.000 0.245 56 S C 1.005 175.607 174.600 0.003 0.000 0.976 56 S CA 0.957 59.162 58.200 0.009 0.000 0.954 56 S CB -0.347 62.855 63.200 0.004 0.000 0.756 56 S HN 0.546 nan 8.310 nan 0.000 0.535 57 E N -0.258 119.944 120.200 0.003 0.000 2.968 57 E HA 0.358 4.708 4.350 0.000 0.000 0.202 57 E C 0.773 177.369 176.600 -0.007 0.000 0.979 57 E CA 0.011 56.406 56.400 -0.008 0.000 1.192 57 E CB 0.602 30.292 29.700 -0.016 0.000 1.059 57 E HN 0.514 nan 8.360 nan 0.000 0.470 58 G N 0.897 109.703 108.800 0.009 0.000 2.179 58 G HA2 -0.223 3.738 3.960 0.000 0.000 0.260 58 G HA3 -0.223 3.738 3.960 0.000 0.000 0.260 58 G C 0.518 175.425 174.900 0.012 0.000 0.977 58 G CA 0.057 45.165 45.100 0.013 0.000 0.641 58 G HN 0.819 nan 8.290 nan 0.000 0.533 59 G N -1.946 106.868 108.800 0.024 0.000 3.367 59 G HA2 0.440 4.400 3.960 0.000 0.000 0.686 59 G HA3 0.440 4.400 3.960 0.000 0.000 0.686 59 G C -0.502 174.429 174.900 0.051 0.000 1.146 59 G CA 0.240 45.365 45.100 0.042 0.000 0.913 59 G HN 1.252 nan 8.290 nan 0.000 0.554 60 T N 0.997 115.583 114.554 0.053 0.000 2.932 60 T HA 0.727 5.077 4.350 0.000 0.000 0.289 60 T C 0.757 175.493 174.700 0.061 0.000 1.039 60 T CA 0.320 62.453 62.100 0.055 0.000 1.024 60 T CB 1.727 70.615 68.868 0.033 0.000 1.090 60 T HN 1.256 nan 8.240 nan 0.000 0.496 61 T N 4.453 119.040 114.554 0.056 0.000 2.793 61 T HA 0.224 4.574 4.350 0.000 0.000 0.289 61 T C -2.058 172.663 174.700 0.036 0.000 0.956 61 T CA -1.175 60.955 62.100 0.050 0.000 1.177 61 T CB -0.045 68.842 68.868 0.032 0.000 0.897 61 T HN 0.244 nan 8.240 nan 0.000 0.533 62 P HA 0.222 nan 4.420 nan 0.000 0.275 62 P C -0.364 176.944 177.300 0.013 0.000 1.266 62 P CA -0.572 62.545 63.100 0.029 0.000 0.793 62 P CB 0.486 32.210 31.700 0.040 0.000 1.074 63 S N -0.271 115.429 115.700 -0.001 0.000 2.592 63 S HA 0.185 4.655 4.470 0.000 0.000 0.271 63 S C 1.196 175.773 174.600 -0.038 0.000 1.326 63 S CA -0.462 57.725 58.200 -0.022 0.000 1.024 63 S CB 0.435 63.617 63.200 -0.029 0.000 0.921 63 S HN 0.307 nan 8.310 nan 0.000 0.527 64 M N 3.058 122.611 119.600 -0.078 0.000 2.476 64 M HA 0.192 4.672 4.480 0.000 0.000 0.262 64 M C 1.942 178.130 176.300 -0.186 0.000 1.079 64 M CA 1.374 56.593 55.300 -0.135 0.000 1.104 64 M CB -0.876 31.591 32.600 -0.221 0.000 1.409 64 M HN 0.982 nan 8.290 nan 0.000 0.467 65 G N -1.064 107.646 108.800 -0.149 0.000 2.422 65 G HA2 -0.109 3.851 3.960 0.000 0.000 0.218 65 G HA3 -0.109 3.851 3.960 0.000 0.000 0.218 65 G C 1.291 176.153 174.900 -0.064 0.000 1.140 65 G CA 1.128 46.157 45.100 -0.118 0.000 0.775 65 G HN 0.414 nan 8.290 nan 0.000 0.545 66 V N 0.556 120.447 119.914 -0.040 0.000 2.453 66 V HA -0.001 4.120 4.120 0.000 0.000 0.247 66 V C 2.635 178.730 176.094 0.001 0.000 1.048 66 V CA 0.862 63.155 62.300 -0.013 0.000 1.049 66 V CB -0.698 31.125 31.823 0.000 0.000 0.672 66 V HN 0.307 nan 8.190 nan 0.000 0.457 67 L N -0.125 121.101 121.223 0.004 0.000 1.990 67 L HA -0.308 4.032 4.340 0.000 0.000 0.213 67 L C 2.942 179.832 176.870 0.034 0.000 1.072 67 L CA 2.166 57.025 54.840 0.032 0.000 0.755 67 L CB -0.341 41.749 42.059 0.051 0.000 0.889 67 L HN 0.423 nan 8.230 nan 0.000 0.432 68 Q N -1.152 118.654 119.800 0.010 0.000 2.061 68 Q HA -0.215 4.126 4.340 0.000 0.000 0.204 68 Q C 2.119 178.129 176.000 0.017 0.000 0.984 68 Q CA 1.979 57.794 55.803 0.020 0.000 0.846 68 Q CB -0.173 28.551 28.738 -0.023 0.000 0.902 68 Q HN 0.458 nan 8.270 nan 0.000 0.421 69 V N 0.120 120.036 119.914 0.003 0.000 2.379 69 V HA -0.191 3.930 4.120 0.000 0.000 0.245 69 V C 2.318 178.421 176.094 0.014 0.000 1.044 69 V CA 1.160 63.463 62.300 0.006 0.000 1.036 69 V CB -0.492 31.331 31.823 -0.001 0.000 0.664 69 V HN 0.151 nan 8.190 nan 0.000 0.453 70 V N 0.045 119.970 119.914 0.018 0.000 2.282 70 V HA -0.324 3.796 4.120 0.000 0.000 0.249 70 V C 2.558 178.669 176.094 0.029 0.000 1.057 70 V CA 2.363 64.677 62.300 0.024 0.000 1.032 70 V CB -0.691 31.150 31.823 0.030 0.000 0.645 70 V HN 0.467 nan 8.190 nan 0.000 0.447 71 K N 0.010 120.431 120.400 0.035 0.000 2.152 71 K HA -0.203 4.117 4.320 0.000 0.000 0.206 71 K C 2.126 178.745 176.600 0.032 0.000 1.048 71 K CA 1.573 57.884 56.287 0.040 0.000 0.933 71 K CB -0.297 32.234 32.500 0.052 0.000 0.721 71 K HN 0.591 nan 8.250 nan 0.000 0.447 72 Q N -1.236 118.580 119.800 0.027 0.000 2.389 72 Q HA 0.019 4.359 4.340 0.000 0.000 0.204 72 Q C 1.155 177.165 176.000 0.017 0.000 0.944 72 Q CA 1.188 57.004 55.803 0.022 0.000 0.908 72 Q CB 0.422 29.171 28.738 0.019 0.000 1.002 72 Q HN 0.386 nan 8.270 nan 0.000 0.493 73 S N -1.777 113.934 115.700 0.017 0.000 2.603 73 S HA 0.279 4.750 4.470 0.000 0.000 0.232 73 S C 0.137 174.745 174.600 0.014 0.000 1.016 73 S CA -0.542 57.666 58.200 0.014 0.000 0.976 73 S CB 0.984 64.192 63.200 0.012 0.000 0.921 73 S HN 0.005 nan 8.310 nan 0.000 0.516 74 V N 1.091 121.015 119.914 0.017 0.000 2.841 74 V HA 0.450 4.570 4.120 0.000 0.000 0.310 74 V C -0.309 175.796 176.094 0.018 0.000 1.090 74 V CA -0.507 61.803 62.300 0.016 0.000 0.930 74 V CB 2.366 34.200 31.823 0.018 0.000 1.014 74 V HN 0.317 nan 8.190 nan 0.000 0.425 75 Q N 2.745 122.553 119.800 0.013 0.000 2.394 75 Q HA 0.289 4.629 4.340 0.000 0.000 0.218 75 Q C 0.788 176.798 176.000 0.016 0.000 0.907 75 Q CA 0.196 56.007 55.803 0.014 0.000 0.919 75 Q CB 0.598 29.340 28.738 0.007 0.000 1.051 75 Q HN 0.825 nan 8.270 nan 0.000 0.538 76 I N 0.792 121.368 120.570 0.010 0.000 2.948 76 I HA 0.104 4.274 4.170 0.000 0.000 0.290 76 I C -2.196 173.943 176.117 0.037 0.000 1.226 76 I CA -1.815 59.490 61.300 0.008 0.000 1.413 76 I CB -0.220 37.771 38.000 -0.014 0.000 1.352 76 I HN -0.144 nan 8.210 nan 0.000 0.597 77 P HA 0.063 nan 4.420 nan 0.000 0.268 77 P C -0.646 176.761 177.300 0.178 0.000 1.204 77 P CA -0.077 63.104 63.100 0.136 0.000 0.768 77 P CB 0.891 32.711 31.700 0.200 0.000 0.842 78 V N 5.176 125.217 119.914 0.212 0.000 2.328 78 V HA 0.305 4.425 4.120 0.000 0.000 0.278 78 V C 0.118 176.408 176.094 0.327 0.000 1.021 78 V CA -0.337 62.094 62.300 0.217 0.000 0.838 78 V CB 0.007 31.904 31.823 0.123 0.000 0.999 78 V HN 0.403 nan 8.190 nan 0.000 0.447 79 F N 3.418 123.394 119.950 0.042 0.000 2.408 79 F HA 0.550 5.077 4.527 0.000 0.000 0.344 79 F C 0.230 176.071 175.800 0.069 0.000 1.112 79 F CA -0.798 57.236 58.000 0.056 0.000 1.096 79 F CB 1.927 40.962 39.000 0.058 0.000 1.129 79 F HN 0.189 nan 8.300 nan 0.000 0.486 80 V N 5.450 125.460 119.914 0.161 0.000 2.435 80 V HA 0.223 4.343 4.120 0.000 0.000 0.290 80 V C 0.253 176.441 176.094 0.156 0.000 1.030 80 V CA -0.931 61.450 62.300 0.135 0.000 0.881 80 V CB 1.641 33.515 31.823 0.085 0.000 0.983 80 V HN 0.629 nan 8.190 nan 0.000 0.445 81 M N 4.929 124.624 119.600 0.159 0.000 2.217 81 M HA 0.328 4.809 4.480 0.000 0.000 0.352 81 M C -0.830 175.565 176.300 0.158 0.000 1.376 81 M CA 0.035 55.443 55.300 0.180 0.000 1.107 81 M CB 0.454 33.149 32.600 0.158 0.000 1.723 81 M HN 0.421 nan 8.290 nan 0.000 0.461 82 I N 5.412 126.103 120.570 0.202 0.000 2.428 82 I HA 0.376 4.547 4.170 0.000 0.000 0.279 82 I C -0.088 176.123 176.117 0.157 0.000 1.040 82 I CA 0.097 61.476 61.300 0.131 0.000 1.171 82 I CB 0.634 38.679 38.000 0.075 0.000 1.312 82 I HN 0.532 nan 8.210 nan 0.000 0.470 83 R N 7.929 128.494 120.500 0.109 0.000 2.585 83 R HA 0.387 4.727 4.340 0.000 0.000 0.288 83 R C -2.486 173.842 176.300 0.047 0.000 1.194 83 R CA -1.091 55.088 56.100 0.132 0.000 1.006 83 R CB 2.244 32.704 30.300 0.267 0.000 1.229 83 R HN 0.127 nan 8.270 nan 0.000 0.412 84 P HA 0.034 nan 4.420 nan 0.000 0.249 84 P C -0.917 176.401 177.300 0.031 0.000 1.229 84 P CA 0.338 63.423 63.100 -0.025 0.000 0.788 84 P CB 0.304 31.947 31.700 -0.095 0.000 1.072 85 R N -3.364 117.179 120.500 0.072 0.000 2.829 85 R HA 0.600 4.940 4.340 0.000 0.000 0.283 85 R C -0.377 175.939 176.300 0.026 0.000 1.013 85 R CA -0.697 55.431 56.100 0.047 0.000 0.848 85 R CB -0.504 29.822 30.300 0.043 0.000 1.291 85 R HN -0.146 nan 8.270 nan 0.000 0.496 86 G N -0.548 108.237 108.800 -0.024 0.000 2.580 86 G HA2 0.493 4.454 3.960 0.000 0.000 0.278 86 G HA3 0.493 4.454 3.960 0.000 0.000 0.278 86 G C 0.624 175.422 174.900 -0.170 0.000 1.212 86 G CA -0.094 44.957 45.100 -0.082 0.000 0.939 86 G HN 1.342 nan 8.290 nan 0.000 0.513 87 G N 0.131 108.785 108.800 -0.243 0.000 2.561 87 G HA2 -0.298 3.662 3.960 0.000 0.000 0.289 87 G HA3 -0.298 3.662 3.960 0.000 0.000 0.289 87 G C 0.383 174.910 174.900 -0.623 0.000 1.169 87 G CA 0.873 45.780 45.100 -0.321 0.000 0.980 87 G HN 1.192 nan 8.290 nan 0.000 0.550 88 D N 0.308 120.443 120.400 -0.441 0.000 2.563 88 D HA 0.232 4.872 4.640 0.000 0.000 0.229 88 D C 0.754 176.640 176.300 -0.691 0.000 1.159 88 D CA 0.734 54.462 54.000 -0.454 0.000 0.869 88 D CB -0.149 40.506 40.800 -0.241 0.000 1.203 88 D HN 0.340 nan 8.370 nan 0.000 0.478 89 F N 2.402 122.206 119.950 -0.244 0.000 2.850 89 F HA 0.249 4.777 4.527 0.000 0.000 0.306 89 F C 0.111 175.509 175.800 -0.671 0.000 1.162 89 F CA -0.608 57.111 58.000 -0.468 0.000 1.327 89 F CB 0.349 39.260 39.000 -0.149 0.000 0.953 89 F HN 0.131 nan 8.300 nan 0.000 0.507 90 L N 1.609 122.547 121.223 -0.475 0.000 2.295 90 L HA 0.447 4.787 4.340 0.000 0.000 0.281 90 L C -1.331 175.388 176.870 -0.251 0.000 1.018 90 L CA -0.732 53.937 54.840 -0.286 0.000 0.841 90 L CB 0.562 42.554 42.059 -0.111 0.000 1.218 90 L HN 0.038 nan 8.230 nan 0.000 0.424 91 Y N 2.136 122.490 120.300 0.090 0.000 2.342 91 Y HA 0.323 4.874 4.550 0.000 0.000 0.334 91 Y C 0.936 176.863 175.900 0.045 0.000 1.067 91 Y CA -0.618 57.521 58.100 0.065 0.000 1.128 91 Y CB 1.705 40.211 38.460 0.076 0.000 1.200 91 Y HN 0.590 nan 8.280 nan 0.000 0.464 92 S N 0.368 116.186 115.700 0.197 0.000 2.624 92 S HA 0.107 4.578 4.470 0.000 0.000 0.263 92 S C 0.579 175.237 174.600 0.095 0.000 1.287 92 S CA -0.553 57.715 58.200 0.113 0.000 0.990 92 S CB 0.859 64.107 63.200 0.079 0.000 0.950 92 S HN 0.652 nan 8.310 nan 0.000 0.561 93 D N 0.990 121.427 120.400 0.062 0.000 2.149 93 D HA -0.081 4.559 4.640 0.000 0.000 0.198 93 D C 2.084 178.400 176.300 0.027 0.000 0.990 93 D CA 1.474 55.499 54.000 0.042 0.000 0.839 93 D CB -0.244 40.575 40.800 0.031 0.000 0.948 93 D HN 0.580 nan 8.370 nan 0.000 0.460 94 R N 0.449 120.965 120.500 0.027 0.000 2.115 94 R HA 0.037 4.377 4.340 0.000 0.000 0.226 94 R C 2.172 178.475 176.300 0.005 0.000 1.100 94 R CA 0.702 56.810 56.100 0.013 0.000 0.980 94 R CB -0.094 30.214 30.300 0.014 0.000 0.875 94 R HN 0.297 nan 8.270 nan 0.000 0.445 95 E N 0.753 120.969 120.200 0.026 0.000 2.047 95 E HA -0.173 4.178 4.350 0.000 0.000 0.191 95 E C 2.007 178.559 176.600 -0.081 0.000 0.987 95 E CA 1.514 57.916 56.400 0.003 0.000 0.799 95 E CB -0.244 29.523 29.700 0.112 0.000 0.752 95 E HN 0.472 nan 8.360 nan 0.000 0.449 96 I N 0.116 120.663 120.570 -0.038 0.000 2.286 96 I HA -0.233 3.937 4.170 0.000 0.000 0.248 96 I C 2.235 178.299 176.117 -0.089 0.000 1.115 96 I CA 1.727 62.980 61.300 -0.079 0.000 1.392 96 I CB -0.544 37.452 38.000 -0.007 0.000 1.065 96 I HN 0.038 nan 8.210 nan 0.000 0.418 97 E N 1.552 121.720 120.200 -0.053 0.000 2.285 97 E HA -0.058 4.292 4.350 0.000 0.000 0.194 97 E C 2.054 178.620 176.600 -0.056 0.000 0.997 97 E CA 0.808 57.178 56.400 -0.049 0.000 0.845 97 E CB -0.336 29.348 29.700 -0.027 0.000 0.782 97 E HN 0.420 nan 8.360 nan 0.000 0.491 98 V N 1.639 121.516 119.914 -0.062 0.000 2.358 98 V HA -0.254 3.866 4.120 0.000 0.000 0.246 98 V C 2.444 178.485 176.094 -0.090 0.000 1.047 98 V CA 1.962 64.225 62.300 -0.062 0.000 1.035 98 V CB -0.414 31.377 31.823 -0.054 0.000 0.658 98 V HN 0.354 nan 8.190 nan 0.000 0.452 99 M N -0.671 118.844 119.600 -0.141 0.000 2.067 99 M HA -0.222 4.258 4.480 0.000 0.000 0.260 99 M C 2.295 178.501 176.300 -0.155 0.000 1.069 99 M CA 1.961 57.151 55.300 -0.184 0.000 1.117 99 M CB -0.662 31.759 32.600 -0.298 0.000 1.334 99 M HN 0.214 nan 8.290 nan 0.000 0.407 100 K N 0.557 120.874 120.400 -0.139 0.000 2.063 100 K HA -0.136 4.185 4.320 0.000 0.000 0.208 100 K C 2.131 178.685 176.600 -0.077 0.000 1.048 100 K CA 1.611 57.830 56.287 -0.113 0.000 0.928 100 K CB -0.372 32.075 32.500 -0.088 0.000 0.713 100 K HN 0.326 nan 8.250 nan 0.000 0.442 101 A N 1.785 124.570 122.820 -0.059 0.000 1.933 101 A HA -0.199 4.121 4.320 0.000 0.000 0.218 101 A C 1.678 179.249 177.584 -0.022 0.000 1.175 101 A CA 1.786 53.803 52.037 -0.033 0.000 0.628 101 A CB -0.290 18.696 19.000 -0.022 0.000 0.814 101 A HN 0.190 nan 8.150 nan 0.000 0.444 102 D N 0.035 120.414 120.400 -0.034 0.000 2.123 102 D HA -0.083 4.557 4.640 0.000 0.000 0.200 102 D C 2.032 178.324 176.300 -0.014 0.000 0.976 102 D CA 0.844 54.835 54.000 -0.015 0.000 0.831 102 D CB -0.226 40.560 40.800 -0.023 0.000 0.974 102 D HN 0.347 nan 8.370 nan 0.000 0.469 103 I N 1.231 121.771 120.570 -0.050 0.000 2.113 103 I HA -0.288 3.882 4.170 0.000 0.000 0.242 103 I C 2.436 178.534 176.117 -0.032 0.000 1.064 103 I CA 1.330 62.601 61.300 -0.048 0.000 1.320 103 I CB -0.913 37.033 38.000 -0.090 0.000 1.028 103 I HN 0.031 nan 8.210 nan 0.000 0.406 104 R N 0.199 120.677 120.500 -0.036 0.000 2.073 104 R HA -0.119 4.221 4.340 0.000 0.000 0.234 104 R C 2.330 178.613 176.300 -0.029 0.000 1.134 104 R CA 1.052 57.129 56.100 -0.039 0.000 0.952 104 R CB -0.245 30.031 30.300 -0.039 0.000 0.850 104 R HN 0.303 nan 8.270 nan 0.000 0.433 105 L N 0.216 121.450 121.223 0.019 0.000 2.083 105 L HA -0.128 4.212 4.340 0.000 0.000 0.209 105 L C 2.537 179.495 176.870 0.146 0.000 1.083 105 L CA 1.721 56.625 54.840 0.106 0.000 0.752 105 L CB -1.276 40.888 42.059 0.175 0.000 0.899 105 L HN 0.246 nan 8.230 nan 0.000 0.433 106 A N -0.060 122.812 122.820 0.086 0.000 1.902 106 A HA -0.184 4.137 4.320 0.000 0.000 0.217 106 A C 2.310 179.912 177.584 0.029 0.000 1.181 106 A CA 1.224 53.307 52.037 0.077 0.000 0.623 106 A CB -0.262 18.764 19.000 0.043 0.000 0.818 106 A HN 0.293 nan 8.150 nan 0.000 0.443 107 K N -0.208 120.181 120.400 -0.019 0.000 2.020 107 K HA -0.194 4.126 4.320 0.000 0.000 0.212 107 K C 1.927 178.478 176.600 -0.081 0.000 1.050 107 K CA 1.814 58.070 56.287 -0.052 0.000 0.929 107 K CB -0.795 31.667 32.500 -0.064 0.000 0.714 107 K HN 0.644 nan 8.250 nan 0.000 0.443 108 L N -2.025 119.109 121.223 -0.148 0.000 2.395 108 L HA 0.008 4.348 4.340 0.000 0.000 0.218 108 L C 1.372 178.011 176.870 -0.385 0.000 1.130 108 L CA 1.178 55.844 54.840 -0.288 0.000 0.826 108 L CB -0.424 41.398 42.059 -0.395 0.000 0.941 108 L HN 0.027 nan 8.230 nan 0.000 0.451 109 Y N 0.721 121.015 120.300 -0.010 0.000 2.532 109 Y HA 0.541 5.091 4.550 0.000 0.000 0.283 109 Y C 1.612 177.511 175.900 -0.002 0.000 1.181 109 Y CA 0.075 58.173 58.100 -0.005 0.000 1.256 109 Y CB 0.531 38.989 38.460 -0.003 0.000 1.112 109 Y HN 0.340 nan 8.280 nan 0.000 0.521 110 G N -0.405 108.439 108.800 0.073 0.000 2.192 110 G HA2 -0.165 3.795 3.960 0.000 0.000 0.193 110 G HA3 -0.165 3.795 3.960 0.000 0.000 0.193 110 G C 0.299 175.221 174.900 0.037 0.000 0.999 110 G CA -0.417 44.714 45.100 0.051 0.000 0.659 110 G HN 0.510 nan 8.290 nan 0.000 0.503 111 A N 0.464 123.302 122.820 0.030 0.000 2.540 111 A HA 0.468 4.788 4.320 0.000 0.000 0.239 111 A C 1.152 178.713 177.584 -0.038 0.000 1.061 111 A CA 1.158 53.198 52.037 0.005 0.000 0.758 111 A CB 0.239 19.233 19.000 -0.011 0.000 0.991 111 A HN 0.258 nan 8.150 nan 0.000 0.502 112 D N 1.412 121.788 120.400 -0.039 0.000 2.301 112 D HA 0.201 4.841 4.640 0.000 0.000 0.206 112 D C 0.898 177.008 176.300 -0.316 0.000 0.979 112 D CA 1.529 55.494 54.000 -0.059 0.000 0.874 112 D CB 0.541 41.400 40.800 0.098 0.000 0.968 112 D HN 0.716 nan 8.370 nan 0.000 0.510 113 G N -0.070 108.346 108.800 -0.640 0.000 2.682 113 G HA2 0.600 4.560 3.960 0.000 0.000 0.290 113 G HA3 0.600 4.560 3.960 0.000 0.000 0.290 113 G C -1.765 172.728 174.900 -0.678 0.000 1.425 113 G CA -0.588 43.755 45.100 -1.262 0.000 0.807 113 G HN -0.006 nan 8.290 nan 0.000 0.482 114 L N -0.476 120.480 121.223 -0.444 0.000 2.388 114 L HA 0.769 5.109 4.340 0.000 0.000 0.264 114 L C -0.605 176.324 176.870 0.097 0.000 0.998 114 L CA -1.070 53.736 54.840 -0.057 0.000 0.817 114 L CB 2.631 44.720 42.059 0.050 0.000 1.338 114 L HN 0.353 nan 8.230 nan 0.000 0.414 115 V N 2.198 122.238 119.914 0.210 0.000 2.638 115 V HA 0.695 4.816 4.120 0.000 0.000 0.306 115 V C -0.758 175.484 176.094 0.247 0.000 1.052 115 V CA -0.567 61.842 62.300 0.182 0.000 0.885 115 V CB 1.578 33.533 31.823 0.219 0.000 0.999 115 V HN 0.685 nan 8.190 nan 0.000 0.424 116 F N 1.172 121.047 119.950 -0.124 0.000 3.052 116 F HA 0.997 5.524 4.527 0.000 0.000 0.323 116 F C -0.217 174.941 175.800 -1.069 0.000 1.178 116 F CA -0.676 57.124 58.000 -0.334 0.000 0.892 116 F CB 1.612 40.588 39.000 -0.040 0.000 1.416 116 F HN 0.806 nan 8.300 nan 0.000 0.488 117 G N 0.129 108.575 108.800 -0.591 0.000 2.752 117 G HA2 0.781 4.741 3.960 0.000 0.000 0.298 117 G HA3 0.781 4.741 3.960 0.000 0.000 0.298 117 G C -2.405 172.539 174.900 0.074 0.000 1.434 117 G CA -0.306 44.216 45.100 -0.963 0.000 1.004 117 G HN 1.532 nan 8.290 nan 0.000 0.560 118 A N 1.630 124.595 122.820 0.242 0.000 2.488 118 A HA 0.898 5.218 4.320 0.000 0.000 0.298 118 A C -1.038 176.721 177.584 0.292 0.000 1.044 118 A CA -0.529 51.738 52.037 0.384 0.000 0.693 118 A CB 1.304 20.618 19.000 0.524 0.000 1.272 118 A HN 0.881 nan 8.150 nan 0.000 0.402 119 L N 1.015 122.351 121.223 0.189 0.000 2.327 119 L HA 0.721 5.061 4.340 0.000 0.000 0.258 119 L C 0.516 177.442 176.870 0.093 0.000 1.024 119 L CA -0.948 53.979 54.840 0.146 0.000 0.825 119 L CB 2.670 44.801 42.059 0.121 0.000 1.386 119 L HN 0.887 nan 8.230 nan 0.000 0.417 120 T N -3.830 110.765 114.554 0.069 0.000 2.927 120 T HA 0.272 4.622 4.350 0.000 0.000 0.281 120 T C 0.790 175.472 174.700 -0.030 0.000 0.998 120 T CA -0.760 61.359 62.100 0.031 0.000 1.019 120 T CB 1.432 70.333 68.868 0.055 0.000 1.061 120 T HN 0.667 nan 8.240 nan 0.000 0.518 121 E N 0.660 120.841 120.200 -0.032 0.000 2.114 121 E HA -0.218 4.132 4.350 0.000 0.000 0.199 121 E C 1.276 177.817 176.600 -0.098 0.000 1.008 121 E CA 1.684 58.055 56.400 -0.048 0.000 0.810 121 E CB -0.220 29.462 29.700 -0.031 0.000 0.739 121 E HN 0.643 nan 8.360 nan 0.000 0.456 122 D N -0.566 119.725 120.400 -0.182 0.000 2.347 122 D HA 0.000 4.640 4.640 0.000 0.000 0.215 122 D C 1.143 177.156 176.300 -0.478 0.000 0.976 122 D CA 1.062 54.863 54.000 -0.332 0.000 0.884 122 D CB 0.368 40.917 40.800 -0.418 0.000 0.915 122 D HN 0.364 nan 8.370 nan 0.000 0.526 123 G N 1.300 109.887 108.800 -0.355 0.000 2.164 123 G HA2 -0.181 3.779 3.960 0.000 0.000 0.212 123 G HA3 -0.181 3.779 3.960 0.000 0.000 0.212 123 G C -0.170 174.645 174.900 -0.143 0.000 1.031 123 G CA -0.452 44.535 45.100 -0.189 0.000 0.730 123 G HN 0.339 nan 8.290 nan 0.000 0.501 124 H N -0.477 118.618 119.070 0.042 0.000 2.651 124 H HA 0.527 5.083 4.556 0.000 0.000 0.353 124 H C 0.983 176.342 175.328 0.052 0.000 1.178 124 H CA -1.287 54.780 56.048 0.031 0.000 1.224 124 H CB 0.948 30.720 29.762 0.016 0.000 1.702 124 H HN 0.097 nan 8.280 nan 0.000 0.550 125 I N 1.608 122.279 120.570 0.169 0.000 2.668 125 I HA -0.130 4.040 4.170 0.000 0.000 0.285 125 I C 0.872 177.081 176.117 0.153 0.000 1.168 125 I CA 0.094 61.467 61.300 0.121 0.000 1.424 125 I CB -0.388 37.597 38.000 -0.025 0.000 1.377 125 I HN 0.495 nan 8.210 nan 0.000 0.560 126 D N 6.775 127.290 120.400 0.192 0.000 2.498 126 D HA 0.044 4.684 4.640 0.000 0.000 0.229 126 D C 1.139 177.553 176.300 0.191 0.000 1.188 126 D CA -0.026 54.084 54.000 0.184 0.000 1.028 126 D CB 0.444 41.361 40.800 0.196 0.000 1.087 126 D HN 0.384 nan 8.370 nan 0.000 0.510 127 K N 1.664 122.152 120.400 0.147 0.000 2.074 127 K HA -0.218 4.103 4.320 0.000 0.000 0.209 127 K C 1.656 178.338 176.600 0.138 0.000 1.048 127 K CA 1.274 57.644 56.287 0.137 0.000 0.926 127 K CB 0.117 32.671 32.500 0.090 0.000 0.713 127 K HN 0.349 nan 8.250 nan 0.000 0.444 128 E N 0.820 121.090 120.200 0.117 0.000 2.204 128 E HA -0.154 4.197 4.350 0.000 0.000 0.195 128 E C 1.805 178.473 176.600 0.113 0.000 0.990 128 E CA 0.639 57.098 56.400 0.098 0.000 0.821 128 E CB 0.054 29.802 29.700 0.081 0.000 0.750 128 E HN 0.270 nan 8.360 nan 0.000 0.477 129 L N -0.709 120.607 121.223 0.155 0.000 2.127 129 L HA -0.090 4.250 4.340 0.000 0.000 0.203 129 L C 2.201 179.195 176.870 0.208 0.000 1.080 129 L CA 0.767 55.709 54.840 0.169 0.000 0.768 129 L CB -0.212 41.981 42.059 0.224 0.000 0.924 129 L HN 0.284 nan 8.230 nan 0.000 0.444 130 C N 0.242 119.731 119.300 0.315 0.000 2.398 130 C HA -0.241 4.219 4.460 0.000 0.000 0.276 130 C C 2.738 177.888 174.990 0.265 0.000 1.222 130 C CA 1.542 60.835 59.018 0.458 0.000 1.746 130 C CB -0.828 27.224 27.740 0.519 0.000 2.039 130 C HN 0.574 nan 8.230 nan 0.000 0.470 131 M N 0.122 119.819 119.600 0.162 0.000 2.067 131 M HA -0.164 4.316 4.480 0.000 0.000 0.260 131 M C 2.485 178.814 176.300 0.049 0.000 1.069 131 M CA 2.099 57.449 55.300 0.083 0.000 1.117 131 M CB -0.917 31.721 32.600 0.064 0.000 1.334 131 M HN 0.417 nan 8.290 nan 0.000 0.407 132 S N 0.780 116.506 115.700 0.045 0.000 2.380 132 S HA -0.148 4.322 4.470 0.000 0.000 0.229 132 S C 1.802 176.387 174.600 -0.024 0.000 1.043 132 S CA 1.390 59.595 58.200 0.008 0.000 1.038 132 S CB -0.276 62.928 63.200 0.007 0.000 0.872 132 S HN 0.398 nan 8.310 nan 0.000 0.456 133 L N 0.187 121.388 121.223 -0.036 0.000 2.162 133 L HA 0.059 4.399 4.340 0.000 0.000 0.205 133 L C 2.711 179.555 176.870 -0.044 0.000 1.086 133 L CA 0.686 55.444 54.840 -0.136 0.000 0.778 133 L CB -0.501 41.304 42.059 -0.424 0.000 0.928 133 L HN 0.358 nan 8.230 nan 0.000 0.446 134 M N 0.021 119.653 119.600 0.055 0.000 2.213 134 M HA -0.162 4.319 4.480 0.000 0.000 0.263 134 M C 2.522 178.801 176.300 -0.034 0.000 1.062 134 M CA 1.702 57.004 55.300 0.003 0.000 1.105 134 M CB -1.022 31.530 32.600 -0.080 0.000 1.385 134 M HN 0.271 nan 8.290 nan 0.000 0.417 135 A N 0.456 123.260 122.820 -0.026 0.000 1.902 135 A HA -0.142 4.179 4.320 0.000 0.000 0.217 135 A C 2.118 179.679 177.584 -0.038 0.000 1.181 135 A CA 1.400 53.419 52.037 -0.031 0.000 0.623 135 A CB -0.781 18.206 19.000 -0.023 0.000 0.818 135 A HN 0.496 nan 8.150 nan 0.000 0.443 136 I N -0.955 119.587 120.570 -0.045 0.000 2.546 136 I HA -0.220 3.950 4.170 0.000 0.000 0.255 136 I C 2.217 178.305 176.117 -0.050 0.000 1.163 136 I CA 0.488 61.756 61.300 -0.053 0.000 1.457 136 I CB -0.367 37.592 38.000 -0.069 0.000 1.092 136 I HN 0.355 nan 8.210 nan 0.000 0.434 137 C N 0.129 119.406 119.300 -0.039 0.000 2.466 137 C HA -0.006 4.454 4.460 0.000 0.000 0.278 137 C C 1.793 176.752 174.990 -0.050 0.000 1.288 137 C CA -0.227 58.774 59.018 -0.028 0.000 1.722 137 C CB -0.929 26.825 27.740 0.023 0.000 2.017 137 C HN 0.313 nan 8.230 nan 0.000 0.488 138 R N 1.445 121.912 120.500 -0.054 0.000 2.585 138 R HA 0.037 4.378 4.340 0.000 0.000 0.275 138 R C -1.620 174.649 176.300 -0.052 0.000 1.018 138 R CA -0.208 55.858 56.100 -0.057 0.000 1.072 138 R CB 0.438 30.706 30.300 -0.053 0.000 0.953 138 R HN 0.302 nan 8.270 nan 0.000 0.419 139 P HA 0.078 nan 4.420 nan 0.000 0.261 139 P C -0.137 177.126 177.300 -0.062 0.000 1.352 139 P CA 0.130 63.199 63.100 -0.051 0.000 0.891 139 P CB 0.260 31.936 31.700 -0.040 0.000 1.383 140 L N 2.347 123.522 121.223 -0.080 0.000 2.483 140 L HA 0.156 4.496 4.340 0.000 0.000 0.276 140 L C -1.702 175.093 176.870 -0.125 0.000 1.213 140 L CA -1.455 53.315 54.840 -0.117 0.000 0.843 140 L CB -0.464 41.505 42.059 -0.151 0.000 1.107 140 L HN -0.067 nan 8.230 nan 0.000 0.487 141 P HA 0.112 nan 4.420 nan 0.000 0.268 141 P C -0.832 176.371 177.300 -0.161 0.000 1.205 141 P CA -0.108 62.936 63.100 -0.093 0.000 0.771 141 P CB 1.049 32.767 31.700 0.029 0.000 0.858 142 V N 2.397 122.283 119.914 -0.046 0.000 2.531 142 V HA 0.453 4.573 4.120 0.000 0.000 0.301 142 V C 0.532 176.720 176.094 0.156 0.000 1.034 142 V CA -0.478 61.815 62.300 -0.012 0.000 0.865 142 V CB 1.781 33.522 31.823 -0.137 0.000 0.995 142 V HN 0.753 nan 8.190 nan 0.000 0.424 143 T N 2.715 117.391 114.554 0.203 0.000 2.888 143 T HA 0.718 5.068 4.350 0.000 0.000 0.284 143 T C -1.085 173.656 174.700 0.067 0.000 1.017 143 T CA -0.456 61.772 62.100 0.212 0.000 1.022 143 T CB 1.444 70.435 68.868 0.205 0.000 1.013 143 T HN 0.387 nan 8.240 nan 0.000 0.465 144 F N 5.586 125.404 119.950 -0.219 0.000 2.411 144 F HA 0.433 4.960 4.527 0.000 0.000 0.352 144 F C 0.880 176.470 175.800 -0.351 0.000 1.123 144 F CA -0.723 56.936 58.000 -0.567 0.000 1.044 144 F CB 0.923 39.350 39.000 -0.955 0.000 1.135 144 F HN 0.864 nan 8.300 nan 0.000 0.461 145 H N 3.816 122.535 119.070 -0.586 0.000 2.560 145 H HA 0.423 4.979 4.556 0.000 0.000 0.266 145 H C 0.373 175.512 175.328 -0.315 0.000 1.585 145 H CA -0.755 55.081 56.048 -0.353 0.000 1.570 145 H CB 0.384 29.983 29.762 -0.271 0.000 1.687 145 H HN 0.560 nan 8.280 nan 0.000 0.837 146 R N -0.487 120.041 120.500 0.047 0.000 2.339 146 R HA 0.022 4.362 4.340 0.000 0.000 0.199 146 R C 1.978 178.234 176.300 -0.073 0.000 1.018 146 R CA 0.536 56.646 56.100 0.017 0.000 1.036 146 R CB -0.145 30.151 30.300 -0.005 0.000 0.899 146 R HN 0.618 nan 8.270 nan 0.000 0.473 147 A N 0.785 123.417 122.820 -0.312 0.000 2.024 147 A HA -0.215 4.105 4.320 0.000 0.000 0.220 147 A C 1.760 179.237 177.584 -0.179 0.000 1.164 147 A CA 0.924 52.455 52.037 -0.844 0.000 0.643 147 A CB -0.532 17.632 19.000 -1.393 0.000 0.806 147 A HN 0.429 nan 8.150 nan 0.000 0.451 148 F N 1.607 121.526 119.950 -0.051 0.000 2.120 148 F HA -0.201 4.326 4.527 0.000 0.000 0.300 148 F C 1.023 176.851 175.800 0.047 0.000 1.095 148 F CA 2.051 60.131 58.000 0.135 0.000 1.249 148 F CB -0.140 38.962 39.000 0.169 0.000 0.995 148 F HN 0.257 nan 8.300 nan 0.000 0.480 149 D N -0.063 120.334 120.400 -0.006 0.000 2.358 149 D HA -0.047 4.593 4.640 0.000 0.000 0.241 149 D C 1.441 177.683 176.300 -0.097 0.000 1.094 149 D CA 0.509 54.455 54.000 -0.090 0.000 0.907 149 D CB -0.031 40.797 40.800 0.046 0.000 0.893 149 D HN 0.347 nan 8.370 nan 0.000 0.528 150 M N 0.030 119.575 119.600 -0.092 0.000 2.306 150 M HA 0.104 4.585 4.480 0.000 0.000 0.292 150 M C 0.438 176.699 176.300 -0.064 0.000 1.018 150 M CA -0.137 55.143 55.300 -0.033 0.000 1.007 150 M CB 0.105 32.754 32.600 0.082 0.000 1.510 150 M HN -0.216 nan 8.290 nan 0.000 0.537 151 V N -1.753 118.070 119.914 -0.151 0.000 3.003 151 V HA 0.178 4.298 4.120 0.000 0.000 0.305 151 V C 1.716 177.768 176.094 -0.070 0.000 1.078 151 V CA -0.224 62.014 62.300 -0.103 0.000 1.083 151 V CB 1.048 32.768 31.823 -0.171 0.000 1.039 151 V HN 0.391 nan 8.190 nan 0.000 0.481 152 H N 1.642 120.683 119.070 -0.049 0.000 2.256 152 H HA -0.025 4.531 4.556 0.000 0.000 0.301 152 H C 0.462 175.774 175.328 -0.025 0.000 1.062 152 H CA 2.346 58.382 56.048 -0.019 0.000 1.283 152 H CB 0.347 30.134 29.762 0.041 0.000 1.379 152 H HN 0.916 nan 8.280 nan 0.000 0.493 153 D N 0.887 121.412 120.400 0.208 0.000 2.454 153 D HA 0.141 4.781 4.640 0.000 0.000 0.225 153 D C -1.574 174.732 176.300 0.009 0.000 1.081 153 D CA -2.297 51.760 54.000 0.096 0.000 0.864 153 D CB 1.424 42.310 40.800 0.143 0.000 1.040 153 D HN 0.088 nan 8.370 nan 0.000 0.517 154 P HA -0.228 nan 4.420 nan 0.000 0.215 154 P C 1.691 179.066 177.300 0.126 0.000 1.157 154 P CA 1.187 64.232 63.100 -0.091 0.000 0.874 154 P CB 0.140 31.796 31.700 -0.074 0.000 0.790 155 M N -0.136 119.518 119.600 0.089 0.000 2.065 155 M HA -0.123 4.357 4.480 0.000 0.000 0.259 155 M C 2.390 178.728 176.300 0.063 0.000 1.071 155 M CA 2.190 57.539 55.300 0.083 0.000 1.109 155 M CB -2.241 30.390 32.600 0.051 0.000 1.313 155 M HN -0.069 nan 8.290 nan 0.000 0.408 156 A N 0.068 122.912 122.820 0.041 0.000 1.978 156 A HA 0.012 4.332 4.320 0.000 0.000 0.220 156 A C 2.446 180.039 177.584 0.015 0.000 1.170 156 A CA 2.180 54.226 52.037 0.014 0.000 0.636 156 A CB -0.895 18.100 19.000 -0.007 0.000 0.810 156 A HN 0.527 nan 8.150 nan 0.000 0.448 157 A N -0.457 122.391 122.820 0.047 0.000 1.898 157 A HA 0.007 4.327 4.320 0.000 0.000 0.216 157 A C 2.097 179.708 177.584 0.046 0.000 1.181 157 A CA 1.639 53.707 52.037 0.052 0.000 0.620 157 A CB -0.619 18.432 19.000 0.085 0.000 0.819 157 A HN 0.686 nan 8.150 nan 0.000 0.442 158 L N -0.006 121.295 121.223 0.130 0.000 2.012 158 L HA -0.177 4.163 4.340 0.000 0.000 0.210 158 L C 2.172 179.018 176.870 -0.040 0.000 1.073 158 L CA 2.767 57.617 54.840 0.018 0.000 0.748 158 L CB -0.838 41.249 42.059 0.047 0.000 0.891 158 L HN 0.448 nan 8.230 nan 0.000 0.431 159 E N -0.574 119.620 120.200 -0.009 0.000 2.026 159 E HA -0.290 4.060 4.350 0.000 0.000 0.206 159 E C 2.296 178.880 176.600 -0.027 0.000 1.028 159 E CA 2.214 58.605 56.400 -0.016 0.000 0.845 159 E CB -0.895 28.801 29.700 -0.008 0.000 0.772 159 E HN 0.540 nan 8.360 nan 0.000 0.462 160 T N -0.681 113.852 114.554 -0.034 0.000 2.996 160 T HA -0.095 4.255 4.350 0.000 0.000 0.271 160 T C 1.729 176.403 174.700 -0.043 0.000 1.126 160 T CA 1.011 63.092 62.100 -0.032 0.000 1.103 160 T CB -0.232 68.618 68.868 -0.031 0.000 0.870 160 T HN 0.105 nan 8.240 nan 0.000 0.528 161 L N 0.941 122.099 121.223 -0.108 0.000 2.095 161 L HA 0.110 4.451 4.340 0.000 0.000 0.204 161 L C 2.502 179.402 176.870 0.050 0.000 1.080 161 L CA 0.779 55.535 54.840 -0.140 0.000 0.759 161 L CB -0.395 41.419 42.059 -0.408 0.000 0.914 161 L HN 0.373 nan 8.230 nan 0.000 0.439 162 L N -1.608 119.615 121.223 0.001 0.000 2.478 162 L HA -0.007 4.333 4.340 0.000 0.000 0.223 162 L C 2.262 179.147 176.870 0.024 0.000 1.140 162 L CA 1.686 56.539 54.840 0.023 0.000 0.842 162 L CB -1.908 40.150 42.059 -0.002 0.000 0.953 162 L HN 0.325 nan 8.230 nan 0.000 0.452 163 T N -2.571 111.996 114.554 0.023 0.000 3.043 163 T HA 0.053 4.403 4.350 0.000 0.000 0.263 163 T C 1.931 176.647 174.700 0.026 0.000 1.094 163 T CA 0.549 62.660 62.100 0.018 0.000 1.127 163 T CB -0.281 68.594 68.868 0.011 0.000 0.905 163 T HN 0.381 nan 8.240 nan 0.000 0.490 164 L N 0.241 121.501 121.223 0.062 0.000 2.477 164 L HA 0.413 4.753 4.340 0.000 0.000 0.220 164 L C 1.964 178.794 176.870 -0.067 0.000 1.106 164 L CA 0.665 55.538 54.840 0.054 0.000 0.851 164 L CB 0.062 42.228 42.059 0.178 0.000 0.994 164 L HN 0.631 nan 8.230 nan 0.000 0.462 165 G N -0.873 107.889 108.800 -0.063 0.000 2.164 165 G HA2 -0.213 3.747 3.960 0.000 0.000 0.154 165 G HA3 -0.213 3.747 3.960 0.000 0.000 0.154 165 G C -0.072 174.691 174.900 -0.229 0.000 1.014 165 G CA -0.785 44.222 45.100 -0.154 0.000 0.683 165 G HN 0.061 nan 8.290 nan 0.000 0.500 166 F N 1.885 121.802 119.950 -0.055 0.000 2.444 166 F HA 0.405 4.932 4.527 0.000 0.000 0.360 166 F C 1.581 177.354 175.800 -0.046 0.000 1.106 166 F CA -0.141 57.820 58.000 -0.064 0.000 1.170 166 F CB 0.931 39.864 39.000 -0.111 0.000 1.113 166 F HN 0.133 nan 8.300 nan 0.000 0.521 167 E N 2.323 122.593 120.200 0.118 0.000 2.347 167 E HA 0.006 4.356 4.350 0.000 0.000 0.196 167 E C 0.379 177.032 176.600 0.089 0.000 1.008 167 E CA 0.690 57.142 56.400 0.086 0.000 0.852 167 E CB 0.341 30.091 29.700 0.084 0.000 0.783 167 E HN 0.527 nan 8.360 nan 0.000 0.505 168 R N -0.321 120.249 120.500 0.118 0.000 2.643 168 R HA 0.426 4.766 4.340 0.000 0.000 0.269 168 R C -1.700 174.616 176.300 0.028 0.000 1.037 168 R CA -0.497 55.642 56.100 0.066 0.000 0.894 168 R CB 2.616 32.969 30.300 0.087 0.000 1.238 168 R HN -0.172 nan 8.270 nan 0.000 0.459 169 V N 3.813 123.689 119.914 -0.063 0.000 2.483 169 V HA 0.381 4.501 4.120 0.000 0.000 0.297 169 V C -0.438 175.581 176.094 -0.124 0.000 1.027 169 V CA -0.743 61.471 62.300 -0.144 0.000 0.855 169 V CB 1.947 33.532 31.823 -0.395 0.000 0.995 169 V HN 0.573 nan 8.190 nan 0.000 0.424 170 L N 4.182 125.361 121.223 -0.074 0.000 2.326 170 L HA 0.715 5.055 4.340 0.000 0.000 0.278 170 L C 0.008 176.877 176.870 -0.002 0.000 1.092 170 L CA 0.405 55.214 54.840 -0.052 0.000 0.810 170 L CB 1.712 43.712 42.059 -0.098 0.000 1.153 170 L HN 0.783 nan 8.230 nan 0.000 0.439 171 T N 0.663 115.240 114.554 0.039 0.000 2.942 171 T HA 0.245 4.595 4.350 0.000 0.000 0.327 171 T C 0.198 174.972 174.700 0.124 0.000 1.360 171 T CA -0.154 62.030 62.100 0.139 0.000 1.055 171 T CB 1.487 70.460 68.868 0.174 0.000 1.261 171 T HN 0.659 nan 8.240 nan 0.000 0.485 172 S N 1.310 117.092 115.700 0.137 0.000 2.578 172 S HA 0.487 4.957 4.470 0.000 0.000 0.231 172 S C 1.269 175.929 174.600 0.100 0.000 0.994 172 S CA 0.351 58.612 58.200 0.102 0.000 0.956 172 S CB 0.283 63.532 63.200 0.082 0.000 0.870 172 S HN 1.979 nan 8.310 nan 0.000 0.494 173 G N 0.773 109.661 108.800 0.147 0.000 2.401 173 G HA2 -0.231 3.730 3.960 0.000 0.000 0.283 173 G HA3 -0.231 3.730 3.960 0.000 0.000 0.283 173 G C 0.450 175.393 174.900 0.071 0.000 1.117 173 G CA -0.565 44.617 45.100 0.137 0.000 1.051 173 G HN 1.142 nan 8.290 nan 0.000 0.510 174 C N -1.055 118.271 119.300 0.044 0.000 4.092 174 C HA -0.120 4.340 4.460 0.000 0.000 0.297 174 C C 0.984 175.968 174.990 -0.011 0.000 1.475 174 C CA 1.584 60.583 59.018 -0.033 0.000 2.043 174 C CB -2.389 25.289 27.740 -0.104 0.000 1.289 174 C HN 1.044 nan 8.230 nan 0.000 0.755 175 D N -2.375 118.035 120.400 0.017 0.000 2.732 175 D HA 0.516 5.156 4.640 0.000 0.000 0.292 175 D C 0.881 177.195 176.300 0.024 0.000 1.135 175 D CA -0.115 53.894 54.000 0.014 0.000 1.071 175 D CB 1.018 41.828 40.800 0.016 0.000 1.457 175 D HN -0.109 nan 8.370 nan 0.000 0.547 176 S N -0.907 114.805 115.700 0.019 0.000 2.343 176 S HA 0.007 4.477 4.470 0.000 0.000 0.219 176 S C 0.706 175.325 174.600 0.031 0.000 1.033 176 S CA 1.292 59.506 58.200 0.022 0.000 1.014 176 S CB -0.266 62.943 63.200 0.016 0.000 0.915 176 S HN 0.543 nan 8.310 nan 0.000 0.435 177 S N -0.833 114.886 115.700 0.032 0.000 2.740 177 S HA 0.817 5.287 4.470 0.000 0.000 0.300 177 S C 0.779 175.405 174.600 0.043 0.000 1.147 177 S CA -0.329 57.894 58.200 0.039 0.000 0.871 177 S CB 1.361 64.580 63.200 0.032 0.000 1.173 177 S HN 0.222 nan 8.310 nan 0.000 0.510 178 A N 0.231 123.080 122.820 0.049 0.000 1.898 178 A HA 0.105 4.425 4.320 0.000 0.000 0.216 178 A C 1.976 179.577 177.584 0.028 0.000 1.181 178 A CA 1.096 53.162 52.037 0.048 0.000 0.620 178 A CB -1.129 17.906 19.000 0.057 0.000 0.819 178 A HN 0.770 nan 8.150 nan 0.000 0.442 179 L N -0.626 120.607 121.223 0.017 0.000 2.083 179 L HA -0.176 4.164 4.340 0.000 0.000 0.209 179 L C 2.665 179.541 176.870 0.009 0.000 1.083 179 L CA 1.377 56.220 54.840 0.005 0.000 0.752 179 L CB -0.328 41.730 42.059 -0.001 0.000 0.899 179 L HN 0.450 nan 8.230 nan 0.000 0.433 180 E N -0.301 119.908 120.200 0.014 0.000 2.015 180 E HA -0.147 4.204 4.350 0.000 0.000 0.191 180 E C 1.811 178.420 176.600 0.016 0.000 0.991 180 E CA 1.427 57.835 56.400 0.013 0.000 0.802 180 E CB -0.398 29.310 29.700 0.014 0.000 0.759 180 E HN 0.478 nan 8.360 nan 0.000 0.447 181 G N 1.086 109.901 108.800 0.025 0.000 3.181 181 G HA2 0.021 3.981 3.960 0.000 0.000 0.219 181 G HA3 0.021 3.981 3.960 0.000 0.000 0.219 181 G C 1.449 176.370 174.900 0.034 0.000 1.182 181 G CA -0.282 44.837 45.100 0.030 0.000 0.791 181 G HN 0.074 nan 8.290 nan 0.000 0.537 182 L N 0.687 121.926 121.223 0.025 0.000 1.976 182 L HA -0.124 4.216 4.340 0.000 0.000 0.223 182 L C 0.130 177.013 176.870 0.022 0.000 1.081 182 L CA 1.972 56.825 54.840 0.021 0.000 0.784 182 L CB -0.662 41.402 42.059 0.008 0.000 0.896 182 L HN 0.159 nan 8.230 nan 0.000 0.438 183 P HA -0.224 nan 4.420 nan 0.000 0.218 183 P C 1.526 178.840 177.300 0.024 0.000 1.146 183 P CA 1.540 64.649 63.100 0.016 0.000 0.820 183 P CB 0.001 31.707 31.700 0.011 0.000 0.778 184 L N -1.265 119.978 121.223 0.034 0.000 2.477 184 L HA 0.119 4.459 4.340 0.000 0.000 0.220 184 L C 1.922 178.833 176.870 0.070 0.000 1.106 184 L CA 0.470 55.339 54.840 0.048 0.000 0.851 184 L CB -0.433 41.654 42.059 0.046 0.000 0.994 184 L HN -0.122 nan 8.230 nan 0.000 0.462 185 I N -1.985 118.624 120.570 0.065 0.000 2.333 185 I HA -0.162 4.008 4.170 0.000 0.000 0.246 185 I C 2.419 178.560 176.117 0.041 0.000 1.106 185 I CA 1.319 62.657 61.300 0.065 0.000 1.411 185 I CB -0.512 37.524 38.000 0.060 0.000 1.082 185 I HN 0.143 nan 8.210 nan 0.000 0.420 186 K N 1.433 121.851 120.400 0.031 0.000 2.074 186 K HA -0.278 4.042 4.320 0.000 0.000 0.209 186 K C 2.553 179.166 176.600 0.023 0.000 1.048 186 K CA 2.055 58.355 56.287 0.021 0.000 0.926 186 K CB -0.258 32.251 32.500 0.014 0.000 0.713 186 K HN 0.387 nan 8.250 nan 0.000 0.444 187 R N 0.534 121.052 120.500 0.029 0.000 2.092 187 R HA -0.072 4.268 4.340 0.000 0.000 0.231 187 R C 2.326 178.648 176.300 0.037 0.000 1.119 187 R CA 1.229 57.347 56.100 0.031 0.000 0.970 187 R CB -0.181 30.139 30.300 0.033 0.000 0.864 187 R HN 0.239 nan 8.270 nan 0.000 0.440 188 L N 0.347 121.600 121.223 0.050 0.000 2.141 188 L HA -0.136 4.205 4.340 0.000 0.000 0.209 188 L C 2.312 179.191 176.870 0.014 0.000 1.094 188 L CA 0.958 55.828 54.840 0.050 0.000 0.763 188 L CB -0.219 41.885 42.059 0.075 0.000 0.908 188 L HN 0.272 nan 8.230 nan 0.000 0.437 189 I N -0.531 120.046 120.570 0.012 0.000 2.202 189 I HA -0.259 3.911 4.170 0.000 0.000 0.242 189 I C 2.435 178.556 176.117 0.007 0.000 1.091 189 I CA 0.934 62.237 61.300 0.005 0.000 1.368 189 I CB -0.166 37.840 38.000 0.011 0.000 1.058 189 I HN 0.192 nan 8.210 nan 0.000 0.410 190 E N 0.857 121.064 120.200 0.012 0.000 2.055 190 E HA -0.251 4.099 4.350 0.000 0.000 0.209 190 E C 1.197 177.802 176.600 0.009 0.000 1.036 190 E CA 1.112 57.519 56.400 0.011 0.000 0.849 190 E CB -0.281 29.426 29.700 0.013 0.000 0.767 190 E HN 0.346 nan 8.360 nan 0.000 0.461 191 Q N -0.337 119.470 119.800 0.012 0.000 2.361 191 Q HA 0.153 4.493 4.340 0.000 0.000 0.276 191 Q C -0.683 175.318 176.000 0.002 0.000 1.022 191 Q CA 0.379 56.188 55.803 0.010 0.000 0.898 191 Q CB 0.266 29.015 28.738 0.018 0.000 1.246 191 Q HN 0.367 nan 8.270 nan 0.000 0.410 192 A N 3.864 126.684 122.820 -0.000 0.000 1.936 192 A HA -0.221 4.100 4.320 0.000 0.000 0.254 192 A C 0.650 178.233 177.584 -0.002 0.000 1.352 192 A CA 1.174 53.209 52.037 -0.004 0.000 0.724 192 A CB -1.040 17.953 19.000 -0.013 0.000 1.196 192 A HN 0.963 nan 8.150 nan 0.000 0.283 193 K N 0.724 121.125 120.400 0.002 0.000 2.286 193 K HA -0.010 4.310 4.320 0.000 0.000 0.203 193 K C 1.243 177.846 176.600 0.005 0.000 1.045 193 K CA 1.229 57.519 56.287 0.004 0.000 0.935 193 K CB 0.027 32.530 32.500 0.005 0.000 0.737 193 K HN 1.754 nan 8.250 nan 0.000 0.460 194 G N 0.708 109.510 108.800 0.003 0.000 4.504 194 G HA2 0.065 4.026 3.960 0.000 0.000 0.229 194 G HA3 0.065 4.026 3.960 0.000 0.000 0.229 194 G C -0.099 174.803 174.900 0.004 0.000 3.132 194 G CA -0.644 44.459 45.100 0.005 0.000 0.731 194 G HN 0.027 nan 8.290 nan 0.000 0.253 195 R N -0.172 120.327 120.500 -0.000 0.000 2.334 195 R HA 0.590 4.930 4.340 0.000 0.000 0.212 195 R C 0.593 176.893 176.300 -0.001 0.000 0.897 195 R CA 0.259 56.359 56.100 -0.000 0.000 1.056 195 R CB 1.149 31.448 30.300 -0.002 0.000 1.046 195 R HN 0.461 nan 8.270 nan 0.000 0.513 196 I N -0.634 119.932 120.570 -0.006 0.000 2.908 196 I HA 0.228 4.398 4.170 0.000 0.000 0.300 196 I C -1.483 174.626 176.117 -0.013 0.000 1.385 196 I CA -1.252 60.043 61.300 -0.008 0.000 1.004 196 I CB 2.192 40.175 38.000 -0.029 0.000 1.309 196 I HN -0.323 nan 8.210 nan 0.000 0.449 197 V N 6.511 126.422 119.914 -0.006 0.000 2.385 197 V HA 0.259 4.379 4.120 0.000 0.000 0.269 197 V C -0.108 175.966 176.094 -0.033 0.000 1.043 197 V CA -0.492 61.805 62.300 -0.004 0.000 0.906 197 V CB 1.163 32.996 31.823 0.015 0.000 0.995 197 V HN 0.391 nan 8.190 nan 0.000 0.467 198 V N 7.185 127.077 119.914 -0.038 0.000 2.389 198 V HA 0.336 4.456 4.120 0.000 0.000 0.264 198 V C 0.119 176.209 176.094 -0.008 0.000 1.049 198 V CA -0.060 62.203 62.300 -0.062 0.000 0.932 198 V CB 1.042 32.827 31.823 -0.064 0.000 1.011 198 V HN 0.906 nan 8.190 nan 0.000 0.475 199 M N 9.341 128.937 119.600 -0.006 0.000 2.125 199 M HA 0.545 5.025 4.480 0.000 0.000 0.321 199 M C -2.774 173.570 176.300 0.073 0.000 0.983 199 M CA -1.935 53.397 55.300 0.053 0.000 0.934 199 M CB 2.327 34.952 32.600 0.043 0.000 1.542 199 M HN 0.299 nan 8.290 nan 0.000 0.424 200 P HA 0.480 nan 4.420 nan 0.000 0.275 200 P C -0.706 176.700 177.300 0.176 0.000 1.227 200 P CA -0.072 63.102 63.100 0.124 0.000 0.781 200 P CB 1.127 32.893 31.700 0.111 0.000 0.906 201 G N 0.030 108.920 108.800 0.149 0.000 2.742 201 G HA2 0.621 4.582 3.960 0.000 0.000 0.296 201 G HA3 0.621 4.582 3.960 0.000 0.000 0.296 201 G C -0.947 174.041 174.900 0.146 0.000 1.436 201 G CA -0.607 44.611 45.100 0.196 0.000 0.928 201 G HN 0.710 nan 8.290 nan 0.000 0.520 202 G N -1.012 107.883 108.800 0.158 0.000 3.071 202 G HA2 0.527 4.487 3.960 0.000 0.000 0.620 202 G HA3 0.527 4.487 3.960 0.000 0.000 0.620 202 G C 0.907 175.858 174.900 0.084 0.000 1.204 202 G CA 0.901 46.066 45.100 0.109 0.000 1.200 202 G HN 2.589 nan 8.290 nan 0.000 0.530 203 G N 0.478 109.324 108.800 0.077 0.000 2.155 203 G HA2 -0.229 3.731 3.960 0.000 0.000 0.257 203 G HA3 -0.229 3.731 3.960 0.000 0.000 0.257 203 G C 0.667 175.596 174.900 0.047 0.000 0.983 203 G CA 0.387 45.518 45.100 0.052 0.000 0.676 203 G HN 1.627 nan 8.290 nan 0.000 0.528 204 I N 2.801 123.412 120.570 0.068 0.000 2.574 204 I HA 0.215 4.385 4.170 0.000 0.000 0.291 204 I C 1.309 177.454 176.117 0.046 0.000 1.131 204 I CA 0.937 62.273 61.300 0.059 0.000 1.352 204 I CB -0.214 37.853 38.000 0.113 0.000 1.431 204 I HN 0.339 nan 8.210 nan 0.000 0.543 205 T N 0.089 114.653 114.554 0.017 0.000 2.949 205 T HA 0.251 4.601 4.350 0.000 0.000 0.287 205 T C 0.936 175.629 174.700 -0.011 0.000 1.034 205 T CA -0.740 61.367 62.100 0.011 0.000 1.018 205 T CB 1.788 70.660 68.868 0.006 0.000 1.135 205 T HN 0.566 nan 8.240 nan 0.000 0.532 206 D N 0.662 121.057 120.400 -0.009 0.000 2.158 206 D HA -0.188 4.453 4.640 0.000 0.000 0.197 206 D C 1.598 177.875 176.300 -0.039 0.000 0.995 206 D CA 1.007 54.992 54.000 -0.026 0.000 0.846 206 D CB -0.353 40.439 40.800 -0.014 0.000 0.941 206 D HN 0.344 nan 8.370 nan 0.000 0.456 207 R N 0.391 120.875 120.500 -0.027 0.000 2.346 207 R HA 0.107 4.447 4.340 0.000 0.000 0.199 207 R C 0.644 176.922 176.300 -0.036 0.000 1.015 207 R CA 0.613 56.696 56.100 -0.028 0.000 1.058 207 R CB -0.686 29.604 30.300 -0.017 0.000 0.921 207 R HN 0.645 nan 8.270 nan 0.000 0.475 208 N N -2.265 116.406 118.700 -0.049 0.000 1.938 208 N HA -0.031 4.709 4.740 0.000 0.000 0.225 208 N C 0.929 176.381 175.510 -0.097 0.000 1.400 208 N CA -0.128 52.887 53.050 -0.058 0.000 0.772 208 N CB -0.127 38.339 38.487 -0.036 0.000 1.124 208 N HN 0.103 nan 8.380 nan 0.000 0.513 209 L N 1.377 122.521 121.223 -0.132 0.000 1.956 209 L HA -0.199 4.141 4.340 0.000 0.000 0.216 209 L C 2.798 179.525 176.870 -0.238 0.000 1.073 209 L CA 2.134 56.831 54.840 -0.238 0.000 0.762 209 L CB -0.392 41.507 42.059 -0.267 0.000 0.889 209 L HN 0.286 nan 8.230 nan 0.000 0.433 210 Q N -0.438 119.252 119.800 -0.183 0.000 2.112 210 Q HA -0.261 4.080 4.340 0.000 0.000 0.206 210 Q C 2.301 178.226 176.000 -0.126 0.000 0.987 210 Q CA 1.729 57.437 55.803 -0.158 0.000 0.858 210 Q CB 0.037 28.705 28.738 -0.117 0.000 0.905 210 Q HN 0.400 nan 8.270 nan 0.000 0.420 211 R N -0.081 120.359 120.500 -0.101 0.000 2.081 211 R HA -0.155 4.185 4.340 0.000 0.000 0.235 211 R C 2.445 178.701 176.300 -0.073 0.000 1.131 211 R CA 1.588 57.644 56.100 -0.073 0.000 0.960 211 R CB -0.520 29.747 30.300 -0.055 0.000 0.856 211 R HN 0.464 nan 8.270 nan 0.000 0.436 212 I N -1.600 118.914 120.570 -0.093 0.000 2.617 212 I HA -0.105 4.065 4.170 0.000 0.000 0.256 212 I C 1.753 177.816 176.117 -0.090 0.000 1.167 212 I CA 1.343 62.596 61.300 -0.077 0.000 1.469 212 I CB -0.192 37.768 38.000 -0.067 0.000 1.098 212 I HN -0.038 nan 8.210 nan 0.000 0.436 213 L N 0.581 121.718 121.223 -0.144 0.000 2.023 213 L HA -0.016 4.324 4.340 0.000 0.000 0.205 213 L C 2.729 179.550 176.870 -0.082 0.000 1.073 213 L CA 1.053 55.813 54.840 -0.133 0.000 0.745 213 L CB -0.926 41.005 42.059 -0.215 0.000 0.900 213 L HN 0.210 nan 8.230 nan 0.000 0.435 214 E N 0.584 120.734 120.200 -0.083 0.000 2.160 214 E HA -0.169 4.182 4.350 0.000 0.000 0.195 214 E C 2.115 178.692 176.600 -0.038 0.000 0.991 214 E CA 1.422 57.788 56.400 -0.056 0.000 0.810 214 E CB -0.329 29.338 29.700 -0.055 0.000 0.742 214 E HN 0.560 nan 8.360 nan 0.000 0.466 215 G N 0.758 109.535 108.800 -0.039 0.000 2.712 215 G HA2 -0.122 3.838 3.960 0.000 0.000 0.212 215 G HA3 -0.122 3.838 3.960 0.000 0.000 0.212 215 G C 1.483 176.375 174.900 -0.013 0.000 1.142 215 G CA 0.938 46.024 45.100 -0.024 0.000 0.789 215 G HN 0.371 nan 8.290 nan 0.000 0.535 216 S N -2.295 113.396 115.700 -0.014 0.000 2.653 216 S HA 0.378 4.849 4.470 0.000 0.000 0.259 216 S C 1.434 176.036 174.600 0.003 0.000 1.076 216 S CA 1.031 59.230 58.200 -0.001 0.000 1.051 216 S CB 0.221 63.425 63.200 0.006 0.000 0.994 216 S HN 1.417 nan 8.310 nan 0.000 0.552 217 G N 1.853 110.651 108.800 -0.003 0.000 2.333 217 G HA2 0.088 4.048 3.960 0.000 0.000 0.296 217 G HA3 0.088 4.048 3.960 0.000 0.000 0.296 217 G C 0.126 175.039 174.900 0.020 0.000 1.059 217 G CA 0.060 45.163 45.100 0.005 0.000 1.050 217 G HN 1.335 nan 8.290 nan 0.000 0.508 218 A N -0.172 122.664 122.820 0.027 0.000 2.306 218 A HA 0.873 5.193 4.320 0.000 0.000 0.314 218 A C 1.197 178.838 177.584 0.094 0.000 1.164 218 A CA 0.900 52.972 52.037 0.057 0.000 0.822 218 A CB 1.402 20.443 19.000 0.068 0.000 1.130 218 A HN 1.235 nan 8.150 nan 0.000 0.496 219 T N 0.900 115.521 114.554 0.112 0.000 2.939 219 T HA 0.121 4.471 4.350 0.000 0.000 0.254 219 T C 0.481 175.320 174.700 0.232 0.000 1.041 219 T CA 1.236 63.426 62.100 0.150 0.000 1.142 219 T CB -0.203 68.726 68.868 0.102 0.000 0.874 219 T HN 0.736 nan 8.240 nan 0.000 0.452 220 E N 0.408 120.723 120.200 0.191 0.000 2.212 220 E HA 0.559 4.909 4.350 0.000 0.000 0.268 220 E C -1.265 175.489 176.600 0.256 0.000 0.902 220 E CA -0.995 55.513 56.400 0.179 0.000 0.779 220 E CB 1.777 31.506 29.700 0.049 0.000 1.172 220 E HN 0.498 nan 8.360 nan 0.000 0.409 221 F N -0.659 119.339 119.950 0.079 0.000 2.626 221 F HA 0.573 5.100 4.527 0.000 0.000 0.311 221 F C -1.176 174.685 175.800 0.101 0.000 1.088 221 F CA -1.172 56.876 58.000 0.079 0.000 0.949 221 F CB 1.236 40.269 39.000 0.056 0.000 1.322 221 F HN 0.433 nan 8.300 nan 0.000 0.461 222 H N 1.594 120.727 119.070 0.105 0.000 2.505 222 H HA 0.739 5.296 4.556 0.000 0.000 0.338 222 H C -1.016 174.378 175.328 0.111 0.000 1.057 222 H CA -0.565 55.485 56.048 0.003 0.000 1.202 222 H CB 1.492 31.263 29.762 0.014 0.000 1.466 222 H HN 1.181 nan 8.280 nan 0.000 0.499 223 C N 2.354 121.449 119.300 -0.340 0.000 3.318 223 C HA 0.772 5.232 4.460 0.000 0.000 0.322 223 C C -0.802 174.052 174.990 -0.226 0.000 1.398 223 C CA -0.993 57.945 59.018 -0.133 0.000 1.339 223 C CB 1.287 29.094 27.740 0.111 0.000 1.668 223 C HN 0.748 nan 8.230 nan 0.000 0.462 224 S N 0.212 115.866 115.700 -0.077 0.000 2.498 224 S HA 0.706 5.176 4.470 0.000 0.000 0.317 224 S C 0.011 174.602 174.600 -0.014 0.000 1.090 224 S CA 0.252 58.420 58.200 -0.054 0.000 1.089 224 S CB 0.893 64.086 63.200 -0.012 0.000 0.997 224 S HN 1.858 nan 8.310 nan 0.000 0.470 225 A N 5.010 127.821 122.820 -0.016 0.000 3.157 225 A HA 0.427 4.748 4.320 0.000 0.000 0.276 225 A C 0.336 177.921 177.584 0.003 0.000 1.524 225 A CA -0.771 51.267 52.037 0.002 0.000 1.236 225 A CB -0.495 18.508 19.000 0.005 0.000 1.173 225 A HN 0.814 nan 8.150 nan 0.000 0.595 226 R N 0.218 120.721 120.500 0.006 0.000 2.442 226 R HA 0.505 4.845 4.340 0.000 0.000 0.291 226 R C -0.128 176.177 176.300 0.009 0.000 1.069 226 R CA 0.355 56.460 56.100 0.008 0.000 1.022 226 R CB 0.410 30.717 30.300 0.012 0.000 0.976 226 R HN 0.187 nan 8.270 nan 0.000 0.443 227 S N 1.832 117.537 115.700 0.010 0.000 2.737 227 S HA 0.151 4.621 4.470 0.000 0.000 0.269 227 S C -0.860 173.747 174.600 0.011 0.000 1.150 227 S CA -0.747 57.459 58.200 0.010 0.000 1.077 227 S CB 1.058 64.264 63.200 0.010 0.000 1.075 227 S HN 0.739 nan 8.310 nan 0.000 0.476 228 T N 5.139 119.700 114.554 0.012 0.000 2.784 228 T HA 0.304 4.654 4.350 0.000 0.000 0.291 228 T C 0.280 174.990 174.700 0.015 0.000 0.942 228 T CA 0.180 62.289 62.100 0.014 0.000 1.161 228 T CB -0.171 68.706 68.868 0.014 0.000 0.885 228 T HN 0.690 nan 8.240 nan 0.000 0.534 229 R N 3.693 124.203 120.500 0.017 0.000 2.691 229 R HA 0.472 4.812 4.340 0.000 0.000 0.259 229 R C -0.699 175.616 176.300 0.026 0.000 1.048 229 R CA -0.954 55.157 56.100 0.019 0.000 1.086 229 R CB 0.880 31.191 30.300 0.018 0.000 1.166 229 R HN 0.624 nan 8.270 nan 0.000 0.526 230 D N -0.042 120.375 120.400 0.028 0.000 2.163 230 D HA 0.128 4.768 4.640 0.000 0.000 0.248 230 D C -0.564 175.765 176.300 0.049 0.000 1.035 230 D CA -0.276 53.748 54.000 0.040 0.000 0.872 230 D CB 1.225 42.043 40.800 0.030 0.000 1.183 230 D HN 0.454 nan 8.370 nan 0.000 0.445 231 S N 1.265 117.012 115.700 0.077 0.000 2.576 231 S HA 0.362 4.832 4.470 0.000 0.000 0.276 231 S C 1.181 175.826 174.600 0.075 0.000 1.339 231 S CA -0.403 57.849 58.200 0.087 0.000 1.039 231 S CB 1.494 64.776 63.200 0.137 0.000 0.902 231 S HN 0.553 nan 8.310 nan 0.000 0.516 232 G N 1.049 109.887 108.800 0.063 0.000 3.327 232 G HA2 0.227 4.187 3.960 0.000 0.000 0.240 232 G HA3 0.227 4.187 3.960 0.000 0.000 0.240 232 G C 0.050 174.989 174.900 0.065 0.000 1.222 232 G CA -0.490 44.641 45.100 0.051 0.000 0.871 232 G HN 0.635 nan 8.290 nan 0.000 0.525 233 M N 0.931 120.590 119.600 0.099 0.000 2.194 233 M HA 0.336 4.816 4.480 0.000 0.000 0.347 233 M C 1.281 177.617 176.300 0.059 0.000 1.439 233 M CA 0.006 55.382 55.300 0.126 0.000 1.131 233 M CB 0.757 33.509 32.600 0.253 0.000 1.733 233 M HN 0.064 nan 8.290 nan 0.000 0.467 234 K N 3.841 124.284 120.400 0.072 0.000 1.995 234 K HA 0.022 4.342 4.320 0.000 0.000 0.207 234 K C 0.265 176.888 176.600 0.037 0.000 1.041 234 K CA 0.837 57.151 56.287 0.045 0.000 0.942 234 K CB -0.137 32.402 32.500 0.065 0.000 0.731 234 K HN 0.596 nan 8.250 nan 0.000 0.439 235 F N 3.041 122.978 119.950 -0.021 0.000 2.518 235 F HA 0.045 4.572 4.527 0.000 0.000 0.359 235 F C -0.099 175.671 175.800 -0.051 0.000 1.118 235 F CA -0.225 57.758 58.000 -0.029 0.000 1.287 235 F CB 0.546 39.547 39.000 0.001 0.000 1.132 235 F HN 0.034 nan 8.300 nan 0.000 0.587 236 R N 5.092 124.850 120.500 -1.235 0.000 2.508 236 R HA 0.230 4.570 4.340 0.000 0.000 0.283 236 R C -1.898 173.874 176.300 -0.880 0.000 1.120 236 R CA -0.871 54.646 56.100 -0.971 0.000 0.958 236 R CB 0.716 30.328 30.300 -1.146 0.000 1.215 236 R HN 0.689 nan 8.270 nan 0.000 0.427 237 N N 1.697 120.118 118.700 -0.466 0.000 2.444 237 N HA -0.010 4.731 4.740 0.000 0.000 0.271 237 N C 0.204 175.689 175.510 -0.042 0.000 1.069 237 N CA 0.188 53.129 53.050 -0.181 0.000 0.965 237 N CB 1.941 40.464 38.487 0.059 0.000 1.092 237 N HN 0.705 nan 8.380 nan 0.000 0.476 238 S N 1.894 117.556 115.700 -0.064 0.000 2.453 238 S HA -0.062 4.408 4.470 0.000 0.000 0.231 238 S C 0.615 175.225 174.600 0.018 0.000 1.005 238 S CA 0.787 58.970 58.200 -0.029 0.000 0.949 238 S CB -0.036 63.136 63.200 -0.047 0.000 0.774 238 S HN 0.674 nan 8.310 nan 0.000 0.510 239 S N 0.876 116.592 115.700 0.027 0.000 2.078 239 S HA 0.649 5.120 4.470 0.000 0.000 0.168 239 S C -0.758 173.864 174.600 0.037 0.000 1.542 239 S CA -0.688 57.529 58.200 0.029 0.000 1.223 239 S CB 0.811 64.024 63.200 0.022 0.000 1.152 239 S HN 0.055 nan 8.310 nan 0.000 0.452 240 V N 1.131 121.070 119.914 0.042 0.000 2.668 240 V HA 0.832 4.953 4.120 0.000 0.000 0.304 240 V C -0.296 175.807 176.094 0.014 0.000 1.071 240 V CA -0.696 61.622 62.300 0.031 0.000 0.894 240 V CB 1.712 33.559 31.823 0.041 0.000 1.008 240 V HN 0.830 nan 8.190 nan 0.000 0.425 241 A N 5.047 127.870 122.820 0.005 0.000 2.303 241 A HA 0.879 5.200 4.320 0.000 0.000 0.320 241 A C -0.552 177.023 177.584 -0.014 0.000 1.192 241 A CA -0.603 51.431 52.037 -0.005 0.000 0.821 241 A CB 1.139 20.139 19.000 -0.001 0.000 1.188 241 A HN 0.750 nan 8.150 nan 0.000 0.492 242 M N 2.934 122.518 119.600 -0.026 0.000 3.117 242 M HA 0.492 4.973 4.480 0.000 0.000 0.292 242 M C 0.546 176.833 176.300 -0.022 0.000 1.357 242 M CA 0.483 55.765 55.300 -0.029 0.000 1.463 242 M CB -0.136 32.436 32.600 -0.047 0.000 1.105 242 M HN 1.439 nan 8.290 nan 0.000 0.553 251 Y N -0.149 120.142 120.300 -0.015 0.000 2.768 251 Y HA 0.190 4.740 4.550 0.000 0.000 0.249 251 Y C -0.099 175.795 175.900 -0.010 0.000 1.146 251 Y CA -0.224 57.867 58.100 -0.015 0.000 1.171 251 Y CB 1.249 39.694 38.460 -0.027 0.000 1.249 251 Y HN 0.253 nan 8.280 nan 0.000 0.567 252 S N 0.981 116.730 115.700 0.081 0.000 2.472 252 S HA 0.832 5.302 4.470 0.000 0.000 0.303 252 S C -0.871 173.742 174.600 0.022 0.000 1.099 252 S CA -0.696 57.535 58.200 0.052 0.000 1.077 252 S CB 1.948 65.174 63.200 0.042 0.000 1.031 252 S HN 0.193 nan 8.310 nan 0.000 0.487 253 L N 2.184 123.421 121.223 0.023 0.000 2.385 253 L HA 0.537 4.877 4.340 0.000 0.000 0.273 253 L C -0.312 176.566 176.870 0.013 0.000 0.990 253 L CA -0.794 54.054 54.840 0.013 0.000 0.821 253 L CB 1.978 44.046 42.059 0.014 0.000 1.279 253 L HN 0.570 nan 8.230 nan 0.000 0.412 254 K N 3.380 123.786 120.400 0.010 0.000 2.253 254 K HA 0.596 4.916 4.320 0.000 0.000 0.277 254 K C -0.971 175.635 176.600 0.010 0.000 1.053 254 K CA -0.481 55.812 56.287 0.011 0.000 0.892 254 K CB 2.196 34.702 32.500 0.011 0.000 1.102 254 K HN 0.264 nan 8.250 nan 0.000 0.469 255 V N 1.887 121.807 119.914 0.010 0.000 2.823 255 V HA 0.237 4.357 4.120 0.000 0.000 0.312 255 V C 0.144 176.242 176.094 0.008 0.000 1.072 255 V CA -0.971 61.335 62.300 0.009 0.000 0.937 255 V CB 2.186 34.015 31.823 0.010 0.000 1.013 255 V HN 0.702 nan 8.190 nan 0.000 0.430 256 T N 2.712 117.270 114.554 0.006 0.000 2.901 256 T HA 0.099 4.449 4.350 0.000 0.000 0.301 256 T C -0.212 174.491 174.700 0.005 0.000 1.012 256 T CA 0.193 62.294 62.100 0.003 0.000 1.135 256 T CB 0.282 69.148 68.868 -0.002 0.000 0.936 256 T HN 0.750 nan 8.240 nan 0.000 0.539 257 D N 2.766 123.169 120.400 0.005 0.000 2.274 257 D HA 0.167 4.807 4.640 0.000 0.000 0.239 257 D C 1.219 177.524 176.300 0.009 0.000 1.104 257 D CA -0.469 53.536 54.000 0.008 0.000 0.840 257 D CB 1.546 42.351 40.800 0.009 0.000 1.100 257 D HN 0.208 nan 8.370 nan 0.000 0.477 258 V N 3.496 123.415 119.914 0.009 0.000 2.392 258 V HA -0.263 3.857 4.120 0.000 0.000 0.249 258 V C 2.552 178.655 176.094 0.014 0.000 1.059 258 V CA 2.454 64.760 62.300 0.011 0.000 1.051 258 V CB -0.969 30.860 31.823 0.010 0.000 0.658 258 V HN 0.756 nan 8.190 nan 0.000 0.455 259 T N -2.247 112.315 114.554 0.014 0.000 2.937 259 T HA -0.077 4.274 4.350 0.000 0.000 0.260 259 T C 1.840 176.551 174.700 0.018 0.000 1.051 259 T CA 0.823 62.932 62.100 0.015 0.000 1.141 259 T CB -0.237 68.638 68.868 0.012 0.000 0.879 259 T HN 0.396 nan 8.240 nan 0.000 0.459 260 K N 0.804 121.214 120.400 0.016 0.000 2.097 260 K HA -0.012 4.309 4.320 0.000 0.000 0.206 260 K C 2.308 178.925 176.600 0.028 0.000 1.049 260 K CA 1.277 57.575 56.287 0.019 0.000 0.933 260 K CB -0.467 32.042 32.500 0.016 0.000 0.717 260 K HN 0.228 nan 8.250 nan 0.000 0.442 261 V N 1.013 120.943 119.914 0.027 0.000 2.358 261 V HA -0.214 3.906 4.120 0.000 0.000 0.246 261 V C 2.353 178.477 176.094 0.051 0.000 1.047 261 V CA 1.553 63.875 62.300 0.036 0.000 1.035 261 V CB -0.458 31.377 31.823 0.020 0.000 0.658 261 V HN 0.284 nan 8.190 nan 0.000 0.452 262 R N 0.420 120.944 120.500 0.040 0.000 2.070 262 R HA -0.177 4.163 4.340 0.000 0.000 0.233 262 R C 2.621 178.948 176.300 0.046 0.000 1.137 262 R CA 2.162 58.288 56.100 0.044 0.000 0.945 262 R CB -0.595 29.724 30.300 0.031 0.000 0.845 262 R HN 0.736 nan 8.270 nan 0.000 0.430 263 T N -0.458 114.115 114.554 0.033 0.000 2.759 263 T HA -0.173 4.177 4.350 0.000 0.000 0.269 263 T C 1.860 176.575 174.700 0.025 0.000 1.042 263 T CA 1.540 63.654 62.100 0.023 0.000 1.140 263 T CB -0.383 68.494 68.868 0.014 0.000 0.864 263 T HN 0.463 nan 8.240 nan 0.000 0.455 264 L N -0.727 120.523 121.223 0.046 0.000 2.513 264 L HA 0.420 4.760 4.340 0.000 0.000 0.222 264 L C 2.211 179.150 176.870 0.115 0.000 1.096 264 L CA 0.980 55.854 54.840 0.057 0.000 0.857 264 L CB -0.699 41.403 42.059 0.072 0.000 1.026 264 L HN 0.128 nan 8.230 nan 0.000 0.469 265 N N 1.930 120.715 118.700 0.141 0.000 2.084 265 N HA -0.069 4.671 4.740 0.000 0.000 0.190 265 N C 1.105 176.695 175.510 0.133 0.000 1.030 265 N CA 1.213 54.389 53.050 0.210 0.000 0.849 265 N CB -0.150 38.451 38.487 0.190 0.000 1.012 265 N HN 0.584 nan 8.380 nan 0.000 0.423 266 A N 0.285 123.149 122.820 0.073 0.000 2.409 266 A HA 0.314 4.634 4.320 0.000 0.000 0.246 266 A C 1.520 179.078 177.584 -0.044 0.000 1.099 266 A CA 0.484 52.536 52.037 0.024 0.000 0.789 266 A CB -0.403 18.610 19.000 0.021 0.000 1.053 266 A HN 0.899 nan 8.150 nan 0.000 0.503 267 I N -4.372 116.158 120.570 -0.066 0.000 3.824 267 I HA -0.364 3.806 4.170 0.000 0.000 0.155 267 I C 1.092 177.089 176.117 -0.199 0.000 0.345 267 I CA 2.029 63.265 61.300 -0.107 0.000 1.249 267 I CB -1.719 36.227 38.000 -0.090 0.000 1.095 267 I HN 0.833 nan 8.210 nan 0.000 0.223 268 A N 0.584 123.230 122.820 -0.291 0.000 2.095 268 A HA 0.127 4.447 4.320 0.000 0.000 0.212 268 A C 2.057 179.257 177.584 -0.640 0.000 1.162 268 A CA 1.108 52.784 52.037 -0.601 0.000 0.753 268 A CB -0.227 18.255 19.000 -0.864 0.000 0.840 268 A HN 0.648 nan 8.150 nan 0.000 0.468 269 K N 0.081 120.325 120.400 -0.260 0.000 2.305 269 K HA 0.014 4.334 4.320 0.000 0.000 0.199 269 K C 0.371 176.962 176.600 -0.016 0.000 1.047 269 K CA 0.800 57.091 56.287 0.006 0.000 0.976 269 K CB 0.065 32.638 32.500 0.122 0.000 0.765 269 K HN 0.329 nan 8.250 nan 0.000 0.474 270 N N 0.977 119.638 118.700 -0.065 0.000 2.270 270 N HA 0.085 4.825 4.740 0.000 0.000 0.198 270 N C 0.548 176.024 175.510 -0.057 0.000 1.117 270 N CA 0.116 53.140 53.050 -0.043 0.000 0.845 270 N CB 0.076 38.539 38.487 -0.039 0.000 0.980 270 N HN 0.254 nan 8.380 nan 0.000 0.486 271 I N 0.000 120.518 120.570 -0.087 0.000 2.984 271 I HA 0.000 4.170 4.170 0.000 0.000 0.288 271 I CA 0.000 61.253 61.300 -0.079 0.000 1.566 271 I CB 0.000 37.927 38.000 -0.122 0.000 1.214 271 I HN 0.000 nan 8.210 nan 0.000 0.494