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 1j31_1_B DATA FIRST_RESID 2 DATA SEQUENCE VKVGYIQXEP KILELDKNYS KAEKLIKEAS KEGAKLVVLP ELFDTGYNFE DATA SEQUENCE SREEVFDVAQ QIPEGETTTF LXELARELGL YIVAGTAEKS GNYLYNSAVV DATA SEQUENCE VGPRGYIGKY RKIHLFYREK VFFEPGDLGF KVFDIGFAKV GVXICFDWFF DATA SEQUENCE PESARTLALK GAEIIAHPAN LVXPYAPRAX PIRALENRVY TITADRVGEE DATA SEQUENCE RGLKFIGKSL IASPKAEVLS IASETEEEIG VVEIDLNLAR NKRLNDXNDI DATA SEQUENCE FKDRREEYYF R 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.954 176.094 -0.234 0.000 1.182 2 V CA 0.000 62.133 62.300 -0.279 0.000 1.235 2 V CB 0.000 31.563 31.823 -0.434 0.000 1.184 3 K N 3.727 123.992 120.400 -0.226 0.000 2.183 3 K HA 0.787 5.112 4.320 0.008 0.000 0.274 3 K C -0.658 175.862 176.600 -0.132 0.000 1.009 3 K CA -0.378 55.812 56.287 -0.161 0.000 0.888 3 K CB 1.845 34.266 32.500 -0.132 0.000 1.078 3 K HN 0.869 nan 8.250 nan 0.000 0.459 4 V N -1.289 118.563 119.914 -0.103 0.000 3.078 4 V HA 0.973 5.098 4.120 0.008 0.000 0.311 4 V C -0.315 175.735 176.094 -0.073 0.000 1.138 4 V CA -0.652 61.618 62.300 -0.049 0.000 1.007 4 V CB 1.910 33.723 31.823 -0.017 0.000 1.045 4 V HN 0.843 nan 8.190 nan 0.000 0.432 5 G N 0.920 109.688 108.800 -0.054 0.000 2.608 5 G HA2 0.680 4.645 3.960 0.008 0.000 0.291 5 G HA3 0.680 4.645 3.960 0.008 0.000 0.291 5 G C -1.792 173.077 174.900 -0.053 0.000 1.425 5 G CA -0.339 44.678 45.100 -0.138 0.000 0.787 5 G HN 1.718 nan 8.290 nan 0.000 0.484 6 Y N -0.770 119.535 120.300 0.009 0.000 2.496 6 Y HA 0.842 5.397 4.550 0.009 0.000 0.331 6 Y C -0.451 175.444 175.900 -0.008 0.000 1.140 6 Y CA -2.431 55.671 58.100 0.004 0.000 1.166 6 Y CB 1.405 39.869 38.460 0.007 0.000 1.249 6 Y HN 0.291 nan 8.280 nan 0.000 0.479 7 I N 3.197 123.918 120.570 0.252 0.000 2.420 7 I HA 0.329 4.504 4.170 0.008 0.000 0.282 7 I C -0.230 175.980 176.117 0.155 0.000 1.019 7 I CA -0.689 60.705 61.300 0.156 0.000 1.130 7 I CB 0.993 39.013 38.000 0.034 0.000 1.262 7 I HN 0.889 nan 8.210 nan 0.000 0.454 11 P HA 0.098 nan 4.420 nan 0.000 0.268 11 P C -1.023 176.283 177.300 0.010 0.000 1.205 11 P CA -0.268 62.847 63.100 0.025 0.000 0.771 11 P CB 0.535 32.241 31.700 0.011 0.000 0.858 12 K N 3.211 123.610 120.400 -0.001 0.000 2.240 12 K HA 0.338 4.663 4.320 0.008 0.000 0.271 12 K C 0.320 176.915 176.600 -0.008 0.000 1.018 12 K CA -0.823 55.465 56.287 0.002 0.000 0.874 12 K CB 0.786 33.282 32.500 -0.006 0.000 1.098 12 K HN 0.535 nan 8.250 nan 0.000 0.458 13 I N 4.572 125.150 120.570 0.013 0.000 2.821 13 I HA -0.233 3.941 4.170 0.008 0.000 0.294 13 I C 0.811 176.944 176.117 0.027 0.000 1.210 13 I CA 0.749 62.064 61.300 0.026 0.000 1.430 13 I CB 0.003 38.021 38.000 0.029 0.000 1.356 13 I HN 0.705 nan 8.210 nan 0.000 0.563 14 L N 4.603 125.852 121.223 0.043 0.000 5.051 14 L HA -0.250 4.095 4.340 0.008 0.000 0.432 14 L C 0.069 176.901 176.870 -0.063 0.000 1.055 14 L CA 0.609 55.451 54.840 0.005 0.000 1.095 14 L CB -1.711 40.359 42.059 0.018 0.000 1.957 14 L HN 0.686 nan 8.230 nan 0.000 0.727 15 E N 1.091 121.238 120.200 -0.088 0.000 2.282 15 E HA 0.234 4.589 4.350 0.008 0.000 0.247 15 E C 1.073 177.529 176.600 -0.241 0.000 1.113 15 E CA -0.521 55.802 56.400 -0.127 0.000 1.095 15 E CB 0.626 30.275 29.700 -0.085 0.000 1.328 15 E HN 0.252 nan 8.360 nan 0.000 0.463 16 L N 1.211 122.239 121.223 -0.326 0.000 1.990 16 L HA -0.232 4.113 4.340 0.008 0.000 0.213 16 L C 1.534 177.838 176.870 -0.943 0.000 1.072 16 L CA 1.760 56.204 54.840 -0.660 0.000 0.755 16 L CB -0.643 41.086 42.059 -0.550 0.000 0.889 16 L HN 0.441 nan 8.230 nan 0.000 0.432 17 D N -0.129 119.965 120.400 -0.509 0.000 2.123 17 D HA -0.216 4.429 4.640 0.008 0.000 0.196 17 D C 2.167 178.333 176.300 -0.222 0.000 0.992 17 D CA 1.211 55.034 54.000 -0.295 0.000 0.833 17 D CB -0.033 40.708 40.800 -0.098 0.000 0.954 17 D HN 0.306 nan 8.370 nan 0.000 0.455 18 K N 0.568 120.858 120.400 -0.183 0.000 2.057 18 K HA -0.136 4.189 4.320 0.008 0.000 0.207 18 K C 1.604 178.153 176.600 -0.085 0.000 1.049 18 K CA 1.103 57.331 56.287 -0.098 0.000 0.931 18 K CB 0.131 32.587 32.500 -0.073 0.000 0.714 18 K HN -0.027 nan 8.250 nan 0.000 0.440 19 N N -0.090 118.507 118.700 -0.170 0.000 2.244 19 N HA -0.136 4.609 4.740 0.008 0.000 0.183 19 N C 1.630 177.219 175.510 0.133 0.000 1.016 19 N CA 1.069 54.094 53.050 -0.042 0.000 0.866 19 N CB -0.341 38.064 38.487 -0.138 0.000 0.980 19 N HN 0.264 nan 8.380 nan 0.000 0.430 20 Y N 1.580 121.834 120.300 -0.076 0.000 2.200 20 Y HA 0.015 4.570 4.550 0.008 0.000 0.290 20 Y C 2.676 178.480 175.900 -0.160 0.000 1.137 20 Y CA 0.233 58.103 58.100 -0.382 0.000 1.163 20 Y CB -0.902 36.909 38.460 -1.081 0.000 0.988 20 Y HN -0.018 nan 8.280 nan 0.000 0.518 21 S N -0.190 115.543 115.700 0.056 0.000 2.370 21 S HA -0.208 4.267 4.470 0.008 0.000 0.226 21 S C 2.078 176.755 174.600 0.128 0.000 1.033 21 S CA 1.679 59.934 58.200 0.093 0.000 1.011 21 S CB -0.225 63.004 63.200 0.049 0.000 0.852 21 S HN 0.248 nan 8.310 nan 0.000 0.457 22 K N 2.276 122.748 120.400 0.119 0.000 2.025 22 K HA 0.128 4.453 4.320 0.008 0.000 0.207 22 K C 1.994 178.682 176.600 0.146 0.000 1.049 22 K CA 1.476 57.832 56.287 0.116 0.000 0.933 22 K CB -0.877 31.685 32.500 0.103 0.000 0.714 22 K HN 0.207 nan 8.250 nan 0.000 0.438 23 A N 0.803 123.752 122.820 0.215 0.000 1.908 23 A HA -0.215 4.110 4.320 0.008 0.000 0.218 23 A C 2.188 179.885 177.584 0.188 0.000 1.181 23 A CA 2.022 54.161 52.037 0.169 0.000 0.627 23 A CB -0.697 18.409 19.000 0.178 0.000 0.818 23 A HN 0.620 nan 8.150 nan 0.000 0.445 24 E N -0.070 120.325 120.200 0.325 0.000 2.077 24 E HA -0.255 4.100 4.350 0.008 0.000 0.193 24 E C 2.069 178.744 176.600 0.125 0.000 0.989 24 E CA 1.571 58.125 56.400 0.257 0.000 0.800 24 E CB -0.164 29.750 29.700 0.357 0.000 0.746 24 E HN 0.635 nan 8.360 nan 0.000 0.452 25 K N 0.360 120.829 120.400 0.114 0.000 2.032 25 K HA -0.166 4.159 4.320 0.008 0.000 0.209 25 K C 2.219 178.848 176.600 0.049 0.000 1.048 25 K CA 1.563 57.893 56.287 0.071 0.000 0.927 25 K CB -0.137 32.403 32.500 0.066 0.000 0.712 25 K HN 0.196 nan 8.250 nan 0.000 0.441 26 L N 0.664 121.917 121.223 0.051 0.000 2.109 26 L HA -0.112 4.233 4.340 0.008 0.000 0.207 26 L C 2.413 179.289 176.870 0.009 0.000 1.086 26 L CA 0.788 55.646 54.840 0.030 0.000 0.760 26 L CB -0.272 41.809 42.059 0.037 0.000 0.910 26 L HN 0.223 nan 8.230 nan 0.000 0.437 27 I N -0.175 120.398 120.570 0.006 0.000 2.315 27 I HA -0.270 3.905 4.170 0.008 0.000 0.248 27 I C 2.503 178.609 176.117 -0.019 0.000 1.117 27 I CA 1.283 62.570 61.300 -0.021 0.000 1.404 27 I CB -0.198 37.774 38.000 -0.046 0.000 1.071 27 I HN 0.203 nan 8.210 nan 0.000 0.419 28 K N 0.665 121.063 120.400 -0.003 0.000 2.063 28 K HA -0.210 4.115 4.320 0.008 0.000 0.208 28 K C 1.973 178.567 176.600 -0.010 0.000 1.048 28 K CA 1.489 57.773 56.287 -0.006 0.000 0.928 28 K CB -0.118 32.387 32.500 0.010 0.000 0.713 28 K HN 0.371 nan 8.250 nan 0.000 0.442 29 E N 0.316 120.512 120.200 -0.006 0.000 2.077 29 E HA -0.192 4.163 4.350 0.008 0.000 0.193 29 E C 2.041 178.625 176.600 -0.027 0.000 0.989 29 E CA 1.086 57.479 56.400 -0.012 0.000 0.800 29 E CB -0.099 29.598 29.700 -0.006 0.000 0.746 29 E HN 0.334 nan 8.360 nan 0.000 0.452 30 A N 0.874 123.674 122.820 -0.033 0.000 1.930 30 A HA -0.190 4.135 4.320 0.008 0.000 0.217 30 A C 2.249 179.805 177.584 -0.047 0.000 1.175 30 A CA 1.691 53.697 52.037 -0.050 0.000 0.627 30 A CB -0.571 18.396 19.000 -0.054 0.000 0.815 30 A HN 0.225 nan 8.150 nan 0.000 0.443 31 S N -0.401 115.276 115.700 -0.038 0.000 2.368 31 S HA -0.199 4.276 4.470 0.008 0.000 0.225 31 S C 2.198 176.776 174.600 -0.037 0.000 1.030 31 S CA 1.815 59.993 58.200 -0.037 0.000 0.999 31 S CB -0.322 62.857 63.200 -0.035 0.000 0.844 31 S HN 0.500 nan 8.310 nan 0.000 0.459 32 K N 1.118 121.499 120.400 -0.032 0.000 2.147 32 K HA -0.052 4.273 4.320 0.008 0.000 0.205 32 K C 1.509 178.088 176.600 -0.035 0.000 1.049 32 K CA 1.462 57.731 56.287 -0.029 0.000 0.936 32 K CB -0.347 32.140 32.500 -0.022 0.000 0.722 32 K HN 0.567 nan 8.250 nan 0.000 0.446 33 E N -1.020 119.154 120.200 -0.042 0.000 2.502 33 E HA 0.008 4.363 4.350 0.008 0.000 0.194 33 E C 0.605 177.170 176.600 -0.057 0.000 1.062 33 E CA 0.467 56.837 56.400 -0.050 0.000 0.867 33 E CB 0.138 29.802 29.700 -0.059 0.000 0.888 33 E HN 0.589 nan 8.360 nan 0.000 0.510 34 G N 1.066 109.832 108.800 -0.056 0.000 2.163 34 G HA2 -0.260 3.705 3.960 0.008 0.000 0.213 34 G HA3 -0.260 3.705 3.960 0.008 0.000 0.213 34 G C 0.359 175.212 174.900 -0.077 0.000 0.991 34 G CA -0.114 44.946 45.100 -0.066 0.000 0.653 34 G HN 0.424 nan 8.290 nan 0.000 0.518 35 A N 0.054 122.833 122.820 -0.068 0.000 2.511 35 A HA 0.602 4.927 4.320 0.008 0.000 0.242 35 A C 1.309 178.871 177.584 -0.037 0.000 1.069 35 A CA 0.897 52.896 52.037 -0.063 0.000 0.763 35 A CB 0.408 19.376 19.000 -0.054 0.000 1.001 35 A HN 0.175 nan 8.150 nan 0.000 0.498 36 K N 0.686 121.067 120.400 -0.031 0.000 2.360 36 K HA 0.214 4.538 4.320 0.008 0.000 0.196 36 K C -0.486 176.278 176.600 0.274 0.000 1.049 36 K CA 0.275 56.596 56.287 0.057 0.000 1.049 36 K CB 0.188 32.596 32.500 -0.153 0.000 0.881 36 K HN 0.587 nan 8.250 nan 0.000 0.542 37 L N 0.732 122.078 121.223 0.205 0.000 2.438 37 L HA 0.416 4.761 4.340 0.008 0.000 0.270 37 L C -1.148 175.783 176.870 0.103 0.000 0.972 37 L CA -0.992 53.984 54.840 0.227 0.000 0.831 37 L CB 2.117 44.331 42.059 0.257 0.000 1.273 37 L HN -0.085 nan 8.230 nan 0.000 0.405 38 V N 2.591 122.550 119.914 0.075 0.000 2.876 38 V HA 0.892 5.017 4.120 0.008 0.000 0.312 38 V C -1.108 175.008 176.094 0.037 0.000 1.085 38 V CA -0.723 61.597 62.300 0.033 0.000 0.945 38 V CB 1.903 33.723 31.823 -0.005 0.000 1.017 38 V HN 0.529 nan 8.190 nan 0.000 0.428 39 V N 4.487 124.432 119.914 0.052 0.000 2.540 39 V HA 0.563 4.688 4.120 0.008 0.000 0.302 39 V C -0.125 175.992 176.094 0.039 0.000 1.035 39 V CA -0.430 61.906 62.300 0.060 0.000 0.873 39 V CB 1.479 33.365 31.823 0.106 0.000 0.992 39 V HN 0.870 nan 8.190 nan 0.000 0.428 40 L N 5.575 126.795 121.223 -0.006 0.000 2.358 40 L HA 0.585 4.930 4.340 0.008 0.000 0.268 40 L C -2.252 174.646 176.870 0.046 0.000 1.032 40 L CA -1.928 52.883 54.840 -0.049 0.000 0.805 40 L CB 2.183 44.066 42.059 -0.294 0.000 1.253 40 L HN 0.423 nan 8.230 nan 0.000 0.452 41 P HA 0.012 nan 4.420 nan 0.000 0.274 41 P C -1.026 176.370 177.300 0.161 0.000 1.260 41 P CA -0.476 62.670 63.100 0.075 0.000 0.793 41 P CB 0.363 32.083 31.700 0.034 0.000 1.048 42 E N 1.090 121.356 120.200 0.109 0.000 2.413 42 E HA 0.006 4.361 4.350 0.008 0.000 0.263 42 E C -0.047 176.666 176.600 0.188 0.000 1.015 42 E CA -0.268 56.232 56.400 0.167 0.000 0.916 42 E CB -0.298 29.495 29.700 0.155 0.000 0.947 42 E HN 0.327 nan 8.360 nan 0.000 0.440 43 L N 4.899 126.251 121.223 0.216 0.000 3.854 43 L HA -0.275 4.070 4.340 0.008 0.000 0.460 43 L C 0.793 177.734 176.870 0.118 0.000 1.228 43 L CA 0.315 55.265 54.840 0.183 0.000 0.760 43 L CB -1.826 40.383 42.059 0.249 0.000 1.597 43 L HN 0.661 nan 8.230 nan 0.000 0.852 44 F N 0.011 120.027 119.950 0.111 0.000 2.407 44 F HA -0.081 4.451 4.527 0.008 0.000 0.299 44 F C 1.929 177.775 175.800 0.077 0.000 1.097 44 F CA 1.250 59.299 58.000 0.081 0.000 1.422 44 F CB -0.166 38.898 39.000 0.107 0.000 1.067 44 F HN 0.391 nan 8.300 nan 0.000 0.539 45 D N 0.204 120.039 120.400 -0.943 0.000 2.216 45 D HA -0.099 4.546 4.640 0.008 0.000 0.208 45 D C 1.810 177.896 176.300 -0.356 0.000 0.960 45 D CA 1.673 55.167 54.000 -0.843 0.000 0.861 45 D CB -1.248 39.088 40.800 -0.774 0.000 0.985 45 D HN 0.437 nan 8.370 nan 0.000 0.493 46 T N -3.676 110.795 114.554 -0.137 0.000 3.014 46 T HA 0.462 4.817 4.350 0.008 0.000 0.250 46 T C 1.244 176.013 174.700 0.116 0.000 1.060 46 T CA 0.366 62.494 62.100 0.046 0.000 1.040 46 T CB 0.234 69.242 68.868 0.233 0.000 0.971 46 T HN 0.543 nan 8.240 nan 0.000 0.497 47 G N 0.577 109.404 108.800 0.046 0.000 2.685 47 G HA2 -0.130 3.835 3.960 0.008 0.000 0.387 47 G HA3 -0.130 3.835 3.960 0.008 0.000 0.387 47 G C -0.251 174.591 174.900 -0.097 0.000 1.324 47 G CA 0.027 45.123 45.100 -0.008 0.000 0.878 47 G HN 0.397 nan 8.290 nan 0.000 0.527 48 Y N 0.228 120.296 120.300 -0.387 0.000 2.784 48 Y HA 0.388 4.943 4.550 0.007 0.000 0.267 48 Y C 1.618 177.112 175.900 -0.676 0.000 1.117 48 Y CA 0.717 58.553 58.100 -0.441 0.000 1.231 48 Y CB 0.434 38.883 38.460 -0.018 0.000 1.441 48 Y HN 0.526 nan 8.280 nan 0.000 0.469 49 N N 1.891 120.490 118.700 -0.168 0.000 3.178 49 N HA 0.095 4.840 4.740 0.008 0.000 0.300 49 N C -1.516 173.867 175.510 -0.211 0.000 1.242 49 N CA -0.048 52.969 53.050 -0.054 0.000 1.192 49 N CB -1.057 37.561 38.487 0.218 0.000 1.463 49 N HN 0.040 nan 8.380 nan 0.000 0.539 50 F N 0.099 120.004 119.950 -0.075 0.000 2.506 50 F HA 0.130 4.661 4.527 0.007 0.000 0.351 50 F C 1.845 177.591 175.800 -0.089 0.000 1.136 50 F CA -0.287 57.565 58.000 -0.247 0.000 1.298 50 F CB 0.695 39.234 39.000 -0.769 0.000 1.145 50 F HN 0.209 nan 8.300 nan 0.000 0.593 51 E N 0.311 120.587 120.200 0.127 0.000 2.318 51 E HA 0.012 4.367 4.350 0.008 0.000 0.193 51 E C 0.169 176.855 176.600 0.143 0.000 0.998 51 E CA 0.580 57.057 56.400 0.128 0.000 0.859 51 E CB 0.193 29.941 29.700 0.080 0.000 0.812 51 E HN 0.595 nan 8.360 nan 0.000 0.492 52 S N -1.644 114.088 115.700 0.053 0.000 2.588 52 S HA 0.412 4.887 4.470 0.008 0.000 0.269 52 S C 0.372 174.885 174.600 -0.145 0.000 1.157 52 S CA -0.854 57.396 58.200 0.082 0.000 0.824 52 S CB 2.321 65.532 63.200 0.019 0.000 1.126 52 S HN -0.022 nan 8.310 nan 0.000 0.464 53 R N 0.736 121.259 120.500 0.038 0.000 2.096 53 R HA -0.081 4.264 4.340 0.008 0.000 0.235 53 R C 2.033 178.209 176.300 -0.207 0.000 1.127 53 R CA 1.864 57.909 56.100 -0.093 0.000 0.968 53 R CB -0.398 29.944 30.300 0.069 0.000 0.861 53 R HN 0.888 nan 8.270 nan 0.000 0.440 54 E N 0.502 120.623 120.200 -0.132 0.000 2.085 54 E HA -0.285 4.070 4.350 0.008 0.000 0.194 54 E C 1.741 178.271 176.600 -0.117 0.000 0.994 54 E CA 1.659 58.000 56.400 -0.099 0.000 0.801 54 E CB -0.029 29.625 29.700 -0.077 0.000 0.743 54 E HN 0.474 nan 8.360 nan 0.000 0.453 55 E N -0.141 119.949 120.200 -0.184 0.000 2.051 55 E HA -0.176 4.179 4.350 0.008 0.000 0.192 55 E C 2.121 178.505 176.600 -0.360 0.000 0.991 55 E CA 1.337 57.619 56.400 -0.196 0.000 0.799 55 E CB 0.030 29.654 29.700 -0.127 0.000 0.748 55 E HN 0.252 nan 8.360 nan 0.000 0.449 56 V N -0.015 119.468 119.914 -0.718 0.000 2.488 56 V HA -0.129 3.996 4.120 0.008 0.000 0.246 56 V C 1.871 177.675 176.094 -0.484 0.000 1.046 56 V CA 1.438 63.139 62.300 -0.999 0.000 1.053 56 V CB -0.464 30.143 31.823 -2.026 0.000 0.679 56 V HN 0.403 nan 8.190 nan 0.000 0.458 57 F N 1.535 121.217 119.950 -0.447 0.000 2.216 57 F HA -0.141 4.391 4.527 0.009 0.000 0.300 57 F C 1.986 177.666 175.800 -0.200 0.000 1.085 57 F CA 2.189 60.022 58.000 -0.278 0.000 1.326 57 F CB -0.218 38.644 39.000 -0.230 0.000 1.027 57 F HN 0.286 nan 8.300 nan 0.000 0.497 58 D N -0.446 119.907 120.400 -0.078 0.000 2.312 58 D HA -0.079 4.566 4.640 0.008 0.000 0.211 58 D C 2.117 178.323 176.300 -0.157 0.000 0.964 58 D CA 1.506 55.450 54.000 -0.093 0.000 0.877 58 D CB -0.040 40.737 40.800 -0.039 0.000 0.924 58 D HN 0.396 nan 8.370 nan 0.000 0.515 59 V N -2.892 116.905 119.914 -0.195 0.000 3.635 59 V HA 0.465 4.590 4.120 0.008 0.000 0.266 59 V C 0.995 176.987 176.094 -0.170 0.000 1.316 59 V CA -0.188 62.016 62.300 -0.159 0.000 1.060 59 V CB -0.333 31.414 31.823 -0.126 0.000 0.820 59 V HN 0.000 nan 8.190 nan 0.000 0.447 60 A N 1.923 124.603 122.820 -0.233 0.000 2.540 60 A HA 0.431 4.756 4.320 0.008 0.000 0.239 60 A C 0.311 177.801 177.584 -0.157 0.000 1.061 60 A CA 0.243 52.174 52.037 -0.178 0.000 0.758 60 A CB 0.000 18.879 19.000 -0.202 0.000 0.991 60 A HN 0.555 nan 8.150 nan 0.000 0.502 61 Q N 1.444 121.206 119.800 -0.064 0.000 2.214 61 Q HA 0.299 4.644 4.340 0.008 0.000 0.251 61 Q C -0.335 175.652 176.000 -0.021 0.000 0.936 61 Q CA -0.260 55.520 55.803 -0.037 0.000 0.894 61 Q CB 1.306 30.057 28.738 0.021 0.000 1.252 61 Q HN 0.831 nan 8.270 nan 0.000 0.448 62 Q N 0.885 120.667 119.800 -0.031 0.000 2.354 62 Q HA 0.453 4.798 4.340 0.008 0.000 0.244 62 Q C -0.359 175.629 176.000 -0.020 0.000 0.969 62 Q CA -0.011 55.782 55.803 -0.016 0.000 0.885 62 Q CB 0.967 29.688 28.738 -0.029 0.000 1.241 62 Q HN 0.453 nan 8.270 nan 0.000 0.461 63 I N 3.141 123.700 120.570 -0.018 0.000 2.433 63 I HA 0.245 4.420 4.170 0.008 0.000 0.292 63 I C -1.689 174.332 176.117 -0.161 0.000 1.001 63 I CA -1.895 59.358 61.300 -0.078 0.000 1.119 63 I CB 2.074 40.076 38.000 0.004 0.000 1.289 63 I HN 0.580 nan 8.210 nan 0.000 0.438 64 P HA 0.032 nan 4.420 nan 0.000 0.267 64 P C 0.584 177.728 177.300 -0.260 0.000 1.289 64 P CA 0.319 63.113 63.100 -0.511 0.000 0.866 64 P CB 0.300 31.287 31.700 -1.188 0.000 1.309 65 E N 0.426 120.531 120.200 -0.158 0.000 2.371 65 E HA 0.022 4.377 4.350 0.008 0.000 0.194 65 E C 0.966 177.531 176.600 -0.059 0.000 1.012 65 E CA 0.241 56.584 56.400 -0.094 0.000 0.860 65 E CB -0.659 29.002 29.700 -0.066 0.000 0.811 65 E HN 0.057 nan 8.360 nan 0.000 0.502 66 G N 1.275 110.046 108.800 -0.049 0.000 2.651 66 G HA2 -0.020 3.945 3.960 0.008 0.000 0.260 66 G HA3 -0.020 3.945 3.960 0.008 0.000 0.260 66 G C 0.473 175.372 174.900 -0.001 0.000 1.216 66 G CA -0.279 44.809 45.100 -0.019 0.000 0.913 66 G HN 0.103 nan 8.290 nan 0.000 0.535 67 E N -0.632 119.583 120.200 0.025 0.000 2.153 67 E HA -0.118 4.237 4.350 0.008 0.000 0.194 67 E C 2.580 179.154 176.600 -0.043 0.000 0.988 67 E CA 1.518 57.928 56.400 0.016 0.000 0.811 67 E CB -0.097 29.657 29.700 0.092 0.000 0.746 67 E HN 0.456 nan 8.360 nan 0.000 0.466 68 T N 0.584 115.182 114.554 0.072 0.000 2.737 68 T HA -0.102 4.252 4.350 0.008 0.000 0.265 68 T C 2.067 176.859 174.700 0.154 0.000 1.038 68 T CA 1.577 63.755 62.100 0.130 0.000 1.144 68 T CB -0.310 68.711 68.868 0.256 0.000 0.866 68 T HN 0.156 nan 8.240 nan 0.000 0.434 69 T N 2.178 116.786 114.554 0.090 0.000 2.777 69 T HA -0.109 4.246 4.350 0.008 0.000 0.266 69 T C 2.518 177.224 174.700 0.010 0.000 1.040 69 T CA 1.769 63.902 62.100 0.056 0.000 1.141 69 T CB -0.682 68.170 68.868 -0.027 0.000 0.868 69 T HN 0.678 nan 8.240 nan 0.000 0.444 70 T N 0.672 115.221 114.554 -0.008 0.000 2.867 70 T HA -0.066 4.288 4.350 0.008 0.000 0.268 70 T C 1.771 176.464 174.700 -0.012 0.000 1.057 70 T CA 0.798 62.888 62.100 -0.018 0.000 1.136 70 T CB -0.828 68.030 68.868 -0.017 0.000 0.874 70 T HN 0.453 nan 8.240 nan 0.000 0.466 71 F N 2.137 121.984 119.950 -0.171 0.000 2.113 71 F HA 0.233 4.765 4.527 0.008 0.000 0.297 71 F C 0.908 176.640 175.800 -0.113 0.000 1.103 71 F CA 0.323 58.197 58.000 -0.211 0.000 1.248 71 F CB -0.293 38.402 39.000 -0.507 0.000 0.999 71 F HN 0.062 nan 8.300 nan 0.000 0.475 75 L N 2.212 123.268 121.223 -0.278 0.000 2.046 75 L HA 0.061 4.406 4.340 0.008 0.000 0.208 75 L C 2.258 179.007 176.870 -0.203 0.000 1.077 75 L CA 2.483 57.161 54.840 -0.270 0.000 0.747 75 L CB -0.391 41.387 42.059 -0.469 0.000 0.896 75 L HN 0.242 nan 8.230 nan 0.000 0.432 76 A N -0.506 122.187 122.820 -0.212 0.000 1.969 76 A HA -0.209 4.116 4.320 0.008 0.000 0.218 76 A C 2.407 179.888 177.584 -0.171 0.000 1.169 76 A CA 1.564 53.487 52.037 -0.190 0.000 0.635 76 A CB -0.536 18.340 19.000 -0.207 0.000 0.810 76 A HN 0.496 nan 8.150 nan 0.000 0.445 77 R N 0.378 120.792 120.500 -0.144 0.000 2.073 77 R HA -0.087 4.257 4.340 0.008 0.000 0.229 77 R C 2.010 178.256 176.300 -0.090 0.000 1.120 77 R CA 1.979 58.011 56.100 -0.113 0.000 0.967 77 R CB -0.591 29.657 30.300 -0.086 0.000 0.862 77 R HN 0.619 nan 8.270 nan 0.000 0.436 78 E N 0.063 120.212 120.200 -0.085 0.000 2.085 78 E HA -0.168 4.187 4.350 0.008 0.000 0.194 78 E C 1.528 178.091 176.600 -0.061 0.000 0.994 78 E CA 1.560 57.922 56.400 -0.063 0.000 0.801 78 E CB -0.027 29.638 29.700 -0.058 0.000 0.743 78 E HN 0.463 nan 8.360 nan 0.000 0.453 79 L N -0.807 120.369 121.223 -0.077 0.000 2.529 79 L HA 0.223 4.568 4.340 0.008 0.000 0.223 79 L C 1.243 178.072 176.870 -0.068 0.000 1.113 79 L CA 0.301 55.101 54.840 -0.066 0.000 0.861 79 L CB 0.245 42.262 42.059 -0.070 0.000 1.012 79 L HN 0.349 nan 8.230 nan 0.000 0.461 80 G N 1.696 110.442 108.800 -0.090 0.000 2.272 80 G HA2 -0.235 3.730 3.960 0.008 0.000 0.280 80 G HA3 -0.235 3.730 3.960 0.008 0.000 0.280 80 G C -0.274 174.570 174.900 -0.094 0.000 1.067 80 G CA 0.636 45.681 45.100 -0.093 0.000 0.902 80 G HN 0.291 nan 8.290 nan 0.000 0.500 81 L N -3.808 117.330 121.223 -0.142 0.000 2.301 81 L HA 0.978 5.323 4.340 0.008 0.000 0.249 81 L C -0.399 176.335 176.870 -0.228 0.000 1.069 81 L CA -2.963 51.831 54.840 -0.077 0.000 0.865 81 L CB 0.562 42.623 42.059 0.004 0.000 1.467 81 L HN -0.019 nan 8.230 nan 0.000 0.419 82 Y N 0.198 120.520 120.300 0.036 0.000 2.409 82 Y HA 0.807 5.362 4.550 0.008 0.000 0.339 82 Y C -0.260 175.625 175.900 -0.025 0.000 1.033 82 Y CA -0.438 57.660 58.100 -0.004 0.000 1.094 82 Y CB 1.895 40.355 38.460 -0.001 0.000 1.210 82 Y HN 0.384 nan 8.280 nan 0.000 0.456 83 I N 3.100 123.710 120.570 0.066 0.000 2.545 83 I HA 0.489 4.664 4.170 0.008 0.000 0.292 83 I C -1.251 174.869 176.117 0.006 0.000 1.040 83 I CA -1.100 60.205 61.300 0.010 0.000 1.068 83 I CB 2.040 40.001 38.000 -0.065 0.000 1.251 83 I HN 0.198 nan 8.210 nan 0.000 0.424 84 V N 4.651 124.572 119.914 0.012 0.000 2.487 84 V HA 0.839 4.964 4.120 0.008 0.000 0.298 84 V C -0.185 175.937 176.094 0.047 0.000 1.028 84 V CA -0.350 61.959 62.300 0.016 0.000 0.860 84 V CB 1.546 33.388 31.823 0.031 0.000 0.991 84 V HN 0.863 nan 8.190 nan 0.000 0.427 85 A N 3.417 126.295 122.820 0.095 0.000 2.486 85 A HA 0.859 5.184 4.320 0.008 0.000 0.300 85 A C -0.009 177.745 177.584 0.284 0.000 1.048 85 A CA -0.187 51.946 52.037 0.161 0.000 0.696 85 A CB 1.722 20.798 19.000 0.128 0.000 1.278 85 A HN 1.064 nan 8.150 nan 0.000 0.405 86 G N 0.207 109.208 108.800 0.335 0.000 2.403 86 G HA2 0.542 4.507 3.960 0.008 0.000 0.259 86 G HA3 0.542 4.507 3.960 0.008 0.000 0.259 86 G C -0.148 174.964 174.900 0.354 0.000 1.244 86 G CA 0.534 45.823 45.100 0.314 0.000 0.849 86 G HN 1.215 nan 8.290 nan 0.000 0.532 87 T N -0.265 114.432 114.554 0.240 0.000 2.982 87 T HA 0.579 4.934 4.350 0.008 0.000 0.321 87 T C -0.185 174.608 174.700 0.154 0.000 1.229 87 T CA 0.056 62.258 62.100 0.170 0.000 1.044 87 T CB 1.201 70.186 68.868 0.195 0.000 1.184 87 T HN 1.199 nan 8.240 nan 0.000 0.477 88 A N 3.075 125.991 122.820 0.160 0.000 2.454 88 A HA 0.509 4.834 4.320 0.008 0.000 0.260 88 A C 0.246 177.941 177.584 0.185 0.000 1.106 88 A CA -0.230 51.952 52.037 0.241 0.000 0.780 88 A CB -0.002 19.152 19.000 0.257 0.000 1.044 88 A HN 0.807 nan 8.150 nan 0.000 0.498 89 E N 2.461 122.805 120.200 0.240 0.000 2.113 89 E HA 0.341 4.696 4.350 0.008 0.000 0.273 89 E C -0.483 176.235 176.600 0.197 0.000 0.924 89 E CA -0.599 55.923 56.400 0.203 0.000 0.764 89 E CB 0.654 30.497 29.700 0.239 0.000 1.104 89 E HN 0.558 nan 8.360 nan 0.000 0.406 90 K N 2.616 123.057 120.400 0.068 0.000 2.258 90 K HA 0.218 4.543 4.320 0.008 0.000 0.284 90 K C -1.114 175.542 176.600 0.094 0.000 1.051 90 K CA -0.282 56.001 56.287 -0.007 0.000 0.923 90 K CB 1.308 33.672 32.500 -0.228 0.000 1.046 90 K HN 0.274 nan 8.250 nan 0.000 0.474 91 S N 3.584 119.398 115.700 0.190 0.000 2.652 91 S HA 0.508 4.983 4.470 0.008 0.000 0.252 91 S C 0.120 174.866 174.600 0.244 0.000 1.219 91 S CA 0.216 58.561 58.200 0.241 0.000 1.151 91 S CB 0.091 63.537 63.200 0.409 0.000 1.080 91 S HN 1.100 nan 8.310 nan 0.000 0.481 92 G N 5.005 113.895 108.800 0.150 0.000 2.591 92 G HA2 -0.343 3.622 3.960 0.008 0.000 0.298 92 G HA3 -0.343 3.622 3.960 0.008 0.000 0.298 92 G C 0.527 175.500 174.900 0.122 0.000 1.195 92 G CA 0.662 45.837 45.100 0.124 0.000 0.989 92 G HN 0.692 nan 8.290 nan 0.000 0.551 93 N N -0.029 118.632 118.700 -0.066 0.000 2.398 93 N HA 0.286 5.031 4.740 0.008 0.000 0.188 93 N C -0.054 175.214 175.510 -0.404 0.000 1.122 93 N CA 0.048 52.947 53.050 -0.253 0.000 0.866 93 N CB 0.168 38.321 38.487 -0.558 0.000 0.970 93 N HN 0.403 nan 8.380 nan 0.000 0.462 94 Y N 0.318 120.714 120.300 0.160 0.000 2.534 94 Y HA 0.541 5.096 4.550 0.008 0.000 0.329 94 Y C -0.010 175.925 175.900 0.058 0.000 1.154 94 Y CA -0.807 57.312 58.100 0.032 0.000 1.192 94 Y CB 1.135 39.523 38.460 -0.120 0.000 1.275 94 Y HN -0.243 nan 8.280 nan 0.000 0.491 95 L N 1.590 122.874 121.223 0.103 0.000 2.386 95 L HA 0.517 4.862 4.340 0.008 0.000 0.271 95 L C -1.521 175.393 176.870 0.073 0.000 0.993 95 L CA -0.855 54.068 54.840 0.140 0.000 0.819 95 L CB 1.765 43.891 42.059 0.111 0.000 1.294 95 L HN 0.576 nan 8.230 nan 0.000 0.414 96 Y N 0.739 121.288 120.300 0.416 0.000 2.524 96 Y HA 0.346 4.901 4.550 0.008 0.000 0.344 96 Y C 0.147 176.108 175.900 0.102 0.000 1.012 96 Y CA -0.859 57.410 58.100 0.283 0.000 1.068 96 Y CB 1.733 40.255 38.460 0.103 0.000 1.249 96 Y HN 0.426 nan 8.280 nan 0.000 0.468 97 N N 1.434 120.045 118.700 -0.148 0.000 2.500 97 N HA 0.315 5.060 4.740 0.008 0.000 0.236 97 N C -1.389 174.065 175.510 -0.094 0.000 1.022 97 N CA 0.115 52.844 53.050 -0.535 0.000 0.935 97 N CB 0.562 38.565 38.487 -0.806 0.000 1.147 97 N HN 0.630 nan 8.380 nan 0.000 0.512 98 S N 0.966 116.680 115.700 0.023 0.000 2.751 98 S HA 0.927 5.402 4.470 0.008 0.000 0.310 98 S C -0.883 173.819 174.600 0.171 0.000 1.128 98 S CA -0.778 57.470 58.200 0.079 0.000 0.931 98 S CB 1.684 64.938 63.200 0.091 0.000 1.177 98 S HN 0.675 nan 8.310 nan 0.000 0.530 99 A N 0.972 123.922 122.820 0.216 0.000 2.422 99 A HA 0.753 5.078 4.320 0.008 0.000 0.302 99 A C -0.601 177.093 177.584 0.184 0.000 1.041 99 A CA -0.774 51.408 52.037 0.241 0.000 0.708 99 A CB 0.953 20.138 19.000 0.309 0.000 1.257 99 A HN 0.995 nan 8.150 nan 0.000 0.414 100 V N -0.007 120.002 119.914 0.158 0.000 2.732 100 V HA 0.896 5.021 4.120 0.008 0.000 0.310 100 V C -0.397 175.685 176.094 -0.021 0.000 1.053 100 V CA -0.766 61.605 62.300 0.117 0.000 0.957 100 V CB 1.457 33.411 31.823 0.219 0.000 1.018 100 V HN 0.697 nan 8.190 nan 0.000 0.452 101 V N 4.230 124.033 119.914 -0.186 0.000 2.444 101 V HA 0.727 4.852 4.120 0.008 0.000 0.294 101 V C -0.036 175.949 176.094 -0.182 0.000 1.022 101 V CA -0.152 61.970 62.300 -0.297 0.000 0.850 101 V CB 1.365 32.730 31.823 -0.763 0.000 0.992 101 V HN 1.135 nan 8.190 nan 0.000 0.426 102 V N 1.998 121.874 119.914 -0.063 0.000 3.040 102 V HA 1.136 5.261 4.120 0.008 0.000 0.312 102 V C 0.056 176.112 176.094 -0.064 0.000 1.115 102 V CA -0.158 62.121 62.300 -0.035 0.000 0.998 102 V CB 1.833 33.655 31.823 -0.001 0.000 1.042 102 V HN 0.981 nan 8.190 nan 0.000 0.433 103 G N 0.593 109.301 108.800 -0.152 0.000 2.866 103 G HA2 0.687 4.652 3.960 0.008 0.000 0.289 103 G HA3 0.687 4.652 3.960 0.008 0.000 0.289 103 G C -2.656 172.008 174.900 -0.393 0.000 1.396 103 G CA -1.068 43.739 45.100 -0.488 0.000 0.848 103 G HN 0.504 nan 8.290 nan 0.000 0.515 104 P HA -0.065 nan 4.420 nan 0.000 0.218 104 P C 1.518 178.731 177.300 -0.145 0.000 1.146 104 P CA 0.903 63.843 63.100 -0.267 0.000 0.813 104 P CB 0.290 31.843 31.700 -0.244 0.000 0.778 105 R N -1.713 118.718 120.500 -0.115 0.000 2.334 105 R HA 0.428 4.773 4.340 0.008 0.000 0.212 105 R C 1.275 177.561 176.300 -0.024 0.000 0.897 105 R CA 0.693 56.765 56.100 -0.048 0.000 1.056 105 R CB 0.309 30.600 30.300 -0.015 0.000 1.046 105 R HN 0.227 nan 8.270 nan 0.000 0.513 106 G N 0.150 108.931 108.800 -0.032 0.000 2.291 106 G HA2 -0.168 3.796 3.960 0.008 0.000 0.249 106 G HA3 -0.168 3.796 3.960 0.008 0.000 0.249 106 G C -1.785 173.156 174.900 0.068 0.000 1.340 106 G CA -0.813 44.300 45.100 0.022 0.000 1.017 106 G HN 0.050 nan 8.290 nan 0.000 0.470 107 Y N 1.293 121.581 120.300 -0.021 0.000 2.377 107 Y HA 0.649 5.204 4.550 0.008 0.000 0.330 107 Y C 1.420 177.327 175.900 0.010 0.000 1.108 107 Y CA 0.047 58.141 58.100 -0.011 0.000 1.308 107 Y CB 0.525 38.985 38.460 0.000 0.000 1.216 107 Y HN 0.446 nan 8.280 nan 0.000 0.518 108 I N 3.382 123.608 120.570 -0.573 0.000 3.194 108 I HA 0.361 4.536 4.170 0.008 0.000 0.271 108 I C 1.090 176.822 176.117 -0.643 0.000 1.150 108 I CA 0.682 61.727 61.300 -0.424 0.000 1.440 108 I CB 0.320 38.198 38.000 -0.203 0.000 1.276 108 I HN 0.768 nan 8.210 nan 0.000 0.457 109 G N 1.134 109.340 108.800 -0.990 0.000 2.317 109 G HA2 0.319 4.284 3.960 0.008 0.000 0.293 109 G HA3 0.319 4.284 3.960 0.008 0.000 0.293 109 G C -1.850 172.903 174.900 -0.244 0.000 1.287 109 G CA -0.659 44.128 45.100 -0.521 0.000 0.850 109 G HN 0.124 nan 8.290 nan 0.000 0.515 110 K N -1.620 118.871 120.400 0.151 0.000 2.509 110 K HA 0.771 5.096 4.320 0.008 0.000 0.266 110 K C -2.017 174.797 176.600 0.356 0.000 0.987 110 K CA -1.104 55.303 56.287 0.200 0.000 0.868 110 K CB 2.809 35.444 32.500 0.225 0.000 1.421 110 K HN 0.861 nan 8.250 nan 0.000 0.444 111 Y N 0.680 121.086 120.300 0.177 0.000 2.477 111 Y HA 0.490 5.045 4.550 0.008 0.000 0.347 111 Y C -1.437 174.508 175.900 0.075 0.000 0.981 111 Y CA -0.862 57.334 58.100 0.161 0.000 1.033 111 Y CB 2.257 40.862 38.460 0.242 0.000 1.245 111 Y HN 0.647 nan 8.280 nan 0.000 0.455 112 R N 4.565 124.489 120.500 -0.961 0.000 2.437 112 R HA 0.301 4.646 4.340 0.008 0.000 0.310 112 R C -0.947 174.751 176.300 -1.003 0.000 0.955 112 R CA -1.176 54.509 56.100 -0.692 0.000 0.851 112 R CB 1.688 31.701 30.300 -0.478 0.000 1.161 112 R HN 0.649 nan 8.270 nan 0.000 0.446 113 K N 3.599 123.709 120.400 -0.485 0.000 2.473 113 K HA -0.080 4.245 4.320 0.008 0.000 0.277 113 K C 0.894 177.426 176.600 -0.113 0.000 1.052 113 K CA 0.084 56.309 56.287 -0.103 0.000 1.114 113 K CB 0.448 33.029 32.500 0.135 0.000 0.869 113 K HN 0.512 nan 8.250 nan 0.000 0.481 114 I N 3.387 123.902 120.570 -0.091 0.000 2.406 114 I HA -0.119 4.056 4.170 0.008 0.000 0.249 114 I C 0.386 176.329 176.117 -0.290 0.000 1.122 114 I CA 0.986 62.106 61.300 -0.299 0.000 1.431 114 I CB -0.710 36.934 38.000 -0.593 0.000 1.087 114 I HN 0.606 nan 8.210 nan 0.000 0.424 115 H N 1.371 120.503 119.070 0.104 0.000 2.690 115 H HA 0.442 5.003 4.556 0.007 0.000 0.280 115 H C -0.111 175.466 175.328 0.415 0.000 1.138 115 H CA -0.452 55.656 56.048 0.099 0.000 1.241 115 H CB 0.475 30.101 29.762 -0.227 0.000 1.394 115 H HN -0.002 nan 8.280 nan 0.000 0.489 116 L N 2.552 124.027 121.223 0.419 0.000 2.426 116 L HA 0.096 4.441 4.340 0.008 0.000 0.271 116 L C -0.142 177.051 176.870 0.538 0.000 1.169 116 L CA -0.055 55.047 54.840 0.436 0.000 0.836 116 L CB 0.344 42.574 42.059 0.286 0.000 1.112 116 L HN 0.456 nan 8.230 nan 0.000 0.465 117 F N 3.185 123.310 119.950 0.291 0.000 2.444 117 F HA 0.348 4.881 4.527 0.010 0.000 0.342 117 F C 0.349 176.251 175.800 0.170 0.000 1.121 117 F CA -0.409 57.603 58.000 0.020 0.000 0.997 117 F CB 0.450 39.403 39.000 -0.077 0.000 1.130 117 F HN 0.425 nan 8.300 nan 0.000 0.454 118 Y N 3.660 123.504 120.300 -0.761 0.000 2.845 118 Y HA -0.473 4.081 4.550 0.007 0.000 0.468 118 Y C 1.908 177.669 175.900 -0.231 0.000 1.163 118 Y CA 1.948 59.696 58.100 -0.586 0.000 2.636 118 Y CB -0.588 37.365 38.460 -0.844 0.000 1.194 118 Y HN 0.691 nan 8.280 nan 0.000 0.626 119 R N 0.850 121.116 120.500 -0.391 0.000 2.293 119 R HA -0.129 4.216 4.340 0.008 0.000 0.219 119 R C 1.826 177.917 176.300 -0.347 0.000 1.091 119 R CA 1.248 57.079 56.100 -0.448 0.000 1.004 119 R CB -0.334 29.790 30.300 -0.294 0.000 0.865 119 R HN 0.622 nan 8.270 nan 0.000 0.469 120 E N 0.765 121.003 120.200 0.064 0.000 2.209 120 E HA -0.210 4.145 4.350 0.008 0.000 0.196 120 E C 1.403 178.090 176.600 0.146 0.000 0.993 120 E CA 1.104 57.712 56.400 0.345 0.000 0.819 120 E CB 0.051 30.062 29.700 0.517 0.000 0.745 120 E HN 0.293 nan 8.360 nan 0.000 0.477 121 K N 0.238 120.617 120.400 -0.036 0.000 2.362 121 K HA -0.070 4.255 4.320 0.008 0.000 0.200 121 K C 1.775 178.257 176.600 -0.195 0.000 1.046 121 K CA 0.579 56.830 56.287 -0.061 0.000 0.952 121 K CB 0.250 32.706 32.500 -0.075 0.000 0.753 121 K HN 0.024 nan 8.250 nan 0.000 0.466 122 V N 0.297 119.931 119.914 -0.467 0.000 2.951 122 V HA -0.105 4.020 4.120 0.008 0.000 0.255 122 V C 1.205 176.995 176.094 -0.507 0.000 1.088 122 V CA 1.378 63.313 62.300 -0.609 0.000 1.109 122 V CB -0.292 30.928 31.823 -1.004 0.000 0.724 122 V HN 0.161 nan 8.190 nan 0.000 0.471 123 F N -2.176 117.676 119.950 -0.162 0.000 2.557 123 F HA 0.432 4.965 4.527 0.011 0.000 0.278 123 F C 0.727 176.274 175.800 -0.422 0.000 1.051 123 F CA -1.013 56.758 58.000 -0.382 0.000 1.357 123 F CB -0.368 38.220 39.000 -0.685 0.000 1.104 123 F HN -0.054 nan 8.300 nan 0.000 0.654 124 F N 1.265 121.323 119.950 0.180 0.000 2.432 124 F HA 0.442 4.973 4.527 0.007 0.000 0.329 124 F C 0.639 176.432 175.800 -0.010 0.000 1.076 124 F CA -1.339 56.711 58.000 0.083 0.000 1.018 124 F CB 0.492 39.581 39.000 0.150 0.000 1.201 124 F HN -0.266 nan 8.300 nan 0.000 0.489 125 E N 2.138 122.371 120.200 0.056 0.000 2.343 125 E HA 0.273 4.628 4.350 0.008 0.000 0.269 125 E C -2.405 174.252 176.600 0.095 0.000 1.047 125 E CA -2.188 54.176 56.400 -0.061 0.000 0.874 125 E CB 0.320 29.782 29.700 -0.396 0.000 1.033 125 E HN 0.188 nan 8.360 nan 0.000 0.409 126 P HA 0.071 nan 4.420 nan 0.000 0.271 126 P C 0.093 177.467 177.300 0.122 0.000 1.216 126 P CA -0.095 63.059 63.100 0.089 0.000 0.776 126 P CB 0.503 32.219 31.700 0.028 0.000 0.881 127 G N 1.983 110.796 108.800 0.023 0.000 2.484 127 G HA2 0.184 4.149 3.960 0.008 0.000 0.235 127 G HA3 0.184 4.149 3.960 0.008 0.000 0.235 127 G C 0.096 174.903 174.900 -0.155 0.000 1.282 127 G CA -0.265 44.770 45.100 -0.108 0.000 0.857 127 G HN 0.632 nan 8.290 nan 0.000 0.571 128 D N 0.582 120.856 120.400 -0.210 0.000 2.636 128 D HA 0.013 4.658 4.640 0.008 0.000 0.270 128 D C 1.104 177.298 176.300 -0.176 0.000 1.430 128 D CA -0.192 53.710 54.000 -0.164 0.000 0.796 128 D CB -0.354 40.392 40.800 -0.090 0.000 1.117 128 D HN 0.368 nan 8.370 nan 0.000 0.480 129 L N -0.128 120.965 121.223 -0.216 0.000 2.766 129 L HA 0.497 4.842 4.340 0.008 0.000 0.242 129 L C 1.163 177.972 176.870 -0.102 0.000 1.136 129 L CA 0.098 54.855 54.840 -0.139 0.000 0.933 129 L CB 0.260 42.250 42.059 -0.115 0.000 1.241 129 L HN 0.262 nan 8.230 nan 0.000 0.522 130 G N 0.577 109.277 108.800 -0.167 0.000 2.741 130 G HA2 -0.268 3.697 3.960 0.008 0.000 0.222 130 G HA3 -0.268 3.697 3.960 0.008 0.000 0.222 130 G C -0.727 174.096 174.900 -0.127 0.000 1.364 130 G CA -0.721 44.283 45.100 -0.161 0.000 0.866 130 G HN -0.031 nan 8.290 nan 0.000 0.555 131 F N 1.687 121.724 119.950 0.145 0.000 2.371 131 F HA 0.546 5.077 4.527 0.007 0.000 0.363 131 F C 1.064 176.863 175.800 -0.002 0.000 1.122 131 F CA -0.125 57.935 58.000 0.101 0.000 1.129 131 F CB 1.527 40.553 39.000 0.043 0.000 1.173 131 F HN 0.358 nan 8.300 nan 0.000 0.489 132 K N 2.253 122.718 120.400 0.108 0.000 2.156 132 K HA 0.749 5.074 4.320 0.008 0.000 0.254 132 K C -1.079 175.320 176.600 -0.335 0.000 0.950 132 K CA -0.954 55.225 56.287 -0.179 0.000 0.849 132 K CB 2.455 34.755 32.500 -0.334 0.000 1.100 132 K HN 0.244 nan 8.250 nan 0.000 0.434 133 V N 3.352 122.992 119.914 -0.456 0.000 2.459 133 V HA 0.451 4.576 4.120 0.008 0.000 0.295 133 V C -1.057 174.697 176.094 -0.568 0.000 1.029 133 V CA -0.758 61.338 62.300 -0.341 0.000 0.874 133 V CB 0.774 32.497 31.823 -0.167 0.000 0.985 133 V HN 0.532 nan 8.190 nan 0.000 0.438 134 F N 1.886 121.799 119.950 -0.061 0.000 2.495 134 F HA 0.453 4.985 4.527 0.008 0.000 0.327 134 F C 0.320 176.035 175.800 -0.142 0.000 1.103 134 F CA -0.718 57.230 58.000 -0.088 0.000 0.949 134 F CB 1.415 40.366 39.000 -0.083 0.000 1.142 134 F HN 0.369 nan 8.300 nan 0.000 0.457 135 D N 3.751 124.159 120.400 0.014 0.000 2.280 135 D HA 0.264 4.909 4.640 0.008 0.000 0.243 135 D C 0.280 176.458 176.300 -0.204 0.000 1.129 135 D CA -0.011 53.925 54.000 -0.107 0.000 0.848 135 D CB 1.169 41.918 40.800 -0.085 0.000 1.107 135 D HN 0.657 nan 8.370 nan 0.000 0.471 136 I N 0.934 121.226 120.570 -0.463 0.000 3.762 136 I HA 0.418 4.593 4.170 0.008 0.000 0.333 136 I C 1.050 176.660 176.117 -0.846 0.000 1.566 136 I CA -0.443 60.332 61.300 -0.875 0.000 1.129 136 I CB 0.466 37.545 38.000 -1.535 0.000 1.218 136 I HN 0.538 nan 8.210 nan 0.000 0.456 137 G N 3.316 111.870 108.800 -0.410 0.000 4.655 137 G HA2 -0.435 3.530 3.960 0.008 0.000 0.220 137 G HA3 -0.435 3.530 3.960 0.008 0.000 0.220 137 G C 0.529 175.332 174.900 -0.161 0.000 1.403 137 G CA 0.767 45.747 45.100 -0.200 0.000 0.931 137 G HN 0.646 nan 8.290 nan 0.000 0.654 138 F N 1.793 121.670 119.950 -0.121 0.000 2.811 138 F HA 0.777 5.309 4.527 0.008 0.000 0.301 138 F C 0.783 176.524 175.800 -0.098 0.000 1.151 138 F CA 0.246 58.193 58.000 -0.089 0.000 1.412 138 F CB -0.154 38.802 39.000 -0.074 0.000 1.113 138 F HN 1.103 nan 8.300 nan 0.000 0.579 139 A N 0.161 122.702 122.820 -0.465 0.000 2.608 139 A HA 0.580 4.904 4.320 0.008 0.000 0.292 139 A C -1.234 176.176 177.584 -0.290 0.000 1.066 139 A CA -1.198 50.673 52.037 -0.277 0.000 0.676 139 A CB 0.987 19.850 19.000 -0.228 0.000 1.277 139 A HN 0.161 nan 8.150 nan 0.000 0.413 140 K N 0.987 121.296 120.400 -0.151 0.000 2.263 140 K HA 0.573 4.898 4.320 0.008 0.000 0.272 140 K C -1.259 175.298 176.600 -0.072 0.000 1.033 140 K CA -0.442 55.777 56.287 -0.114 0.000 0.884 140 K CB 1.810 34.259 32.500 -0.085 0.000 1.107 140 K HN 0.393 nan 8.250 nan 0.000 0.460 141 V N 2.530 122.421 119.914 -0.040 0.000 2.384 141 V HA 0.370 4.495 4.120 0.008 0.000 0.287 141 V C 0.519 176.684 176.094 0.119 0.000 1.020 141 V CA -0.874 61.443 62.300 0.029 0.000 0.850 141 V CB 1.543 33.371 31.823 0.008 0.000 0.987 141 V HN 0.909 nan 8.190 nan 0.000 0.436 142 G N 3.378 112.227 108.800 0.081 0.000 2.451 142 G HA2 0.643 4.608 3.960 0.008 0.000 0.303 142 G HA3 0.643 4.608 3.960 0.008 0.000 0.303 142 G C -0.744 174.227 174.900 0.118 0.000 1.166 142 G CA -0.323 44.826 45.100 0.083 0.000 0.884 142 G HN 0.553 nan 8.290 nan 0.000 0.514 146 C N 4.341 123.966 119.300 0.543 0.000 0.714 146 C HA -0.375 4.090 4.460 0.008 0.000 0.043 146 C C 2.170 177.661 174.990 0.835 0.000 0.334 146 C CA 2.041 61.393 59.018 0.557 0.000 0.563 146 C CB -1.387 26.574 27.740 0.369 0.000 3.211 146 C HN 0.933 nan 8.230 nan 0.000 1.110 147 F N 2.535 122.734 119.950 0.416 0.000 2.323 147 F HA -0.075 4.456 4.527 0.006 0.000 0.301 147 F C 1.912 177.878 175.800 0.275 0.000 1.060 147 F CA 2.444 60.575 58.000 0.218 0.000 1.398 147 F CB -0.723 38.422 39.000 0.242 0.000 1.075 147 F HN 0.495 nan 8.300 nan 0.000 0.540 148 D N 0.041 120.716 120.400 0.458 0.000 2.221 148 D HA -0.252 4.393 4.640 0.008 0.000 0.204 148 D C 2.306 178.692 176.300 0.143 0.000 0.982 148 D CA 1.462 55.699 54.000 0.394 0.000 0.857 148 D CB -0.763 40.380 40.800 0.571 0.000 0.934 148 D HN 0.673 nan 8.370 nan 0.000 0.475 149 W N 0.230 121.612 121.300 0.137 0.000 2.392 149 W HA -0.158 4.509 4.660 0.011 0.000 0.279 149 W C 1.644 178.116 176.519 -0.078 0.000 1.225 149 W CA -0.060 57.260 57.345 -0.042 0.000 1.233 149 W CB -1.333 28.124 29.460 -0.005 0.000 1.122 149 W HN -0.120 nan 8.180 nan 0.000 0.561 150 F N 1.329 120.428 119.950 -1.418 0.000 2.269 150 F HA 0.014 4.546 4.527 0.008 0.000 0.301 150 F C 0.518 175.611 175.800 -1.177 0.000 1.082 150 F CA 0.865 57.822 58.000 -1.737 0.000 1.360 150 F CB -0.447 37.376 39.000 -1.963 0.000 1.041 150 F HN -0.358 nan 8.300 nan 0.000 0.512 151 F N 2.078 121.669 119.950 -0.599 0.000 2.390 151 F HA 0.292 4.822 4.527 0.006 0.000 0.361 151 F C -1.336 174.261 175.800 -0.337 0.000 1.124 151 F CA -2.928 54.794 58.000 -0.462 0.000 1.149 151 F CB 0.088 38.710 39.000 -0.630 0.000 1.160 151 F HN -0.191 nan 8.300 nan 0.000 0.501 152 P HA -0.179 nan 4.420 nan 0.000 0.219 152 P C 0.869 178.099 177.300 -0.117 0.000 1.146 152 P CA 1.323 64.331 63.100 -0.153 0.000 0.808 152 P CB 0.296 31.893 31.700 -0.172 0.000 0.779 153 E N -0.120 120.042 120.200 -0.063 0.000 2.209 153 E HA -0.114 4.240 4.350 0.008 0.000 0.196 153 E C 2.164 178.636 176.600 -0.214 0.000 0.993 153 E CA 1.254 57.621 56.400 -0.055 0.000 0.819 153 E CB -0.702 29.037 29.700 0.065 0.000 0.745 153 E HN 0.265 nan 8.360 nan 0.000 0.477 154 S N 0.582 116.091 115.700 -0.319 0.000 2.343 154 S HA -0.182 4.293 4.470 0.008 0.000 0.219 154 S C 2.158 176.354 174.600 -0.673 0.000 1.033 154 S CA 1.119 58.777 58.200 -0.904 0.000 1.014 154 S CB -0.477 62.405 63.200 -0.531 0.000 0.915 154 S HN 0.445 nan 8.310 nan 0.000 0.435 155 A N 1.665 124.286 122.820 -0.331 0.000 1.930 155 A HA -0.087 4.237 4.320 0.008 0.000 0.217 155 A C 2.073 179.581 177.584 -0.126 0.000 1.175 155 A CA 1.771 53.688 52.037 -0.198 0.000 0.627 155 A CB -0.549 18.380 19.000 -0.118 0.000 0.815 155 A HN 0.425 nan 8.150 nan 0.000 0.443 156 R N -0.549 119.884 120.500 -0.111 0.000 2.081 156 R HA -0.110 4.235 4.340 0.008 0.000 0.235 156 R C 2.076 178.383 176.300 0.012 0.000 1.131 156 R CA 2.315 58.404 56.100 -0.018 0.000 0.960 156 R CB -0.820 29.454 30.300 -0.043 0.000 0.856 156 R HN 0.427 nan 8.270 nan 0.000 0.436 157 T N 1.154 115.661 114.554 -0.079 0.000 2.708 157 T HA -0.078 4.277 4.350 0.008 0.000 0.266 157 T C 1.730 176.424 174.700 -0.011 0.000 1.037 157 T CA 1.489 63.577 62.100 -0.020 0.000 1.146 157 T CB -0.156 68.702 68.868 -0.016 0.000 0.865 157 T HN 0.152 nan 8.240 nan 0.000 0.435 158 L N 0.801 121.974 121.223 -0.082 0.000 2.012 158 L HA -0.133 4.212 4.340 0.008 0.000 0.210 158 L C 3.050 179.902 176.870 -0.029 0.000 1.073 158 L CA 1.387 56.203 54.840 -0.041 0.000 0.748 158 L CB -0.690 41.328 42.059 -0.067 0.000 0.891 158 L HN 0.247 nan 8.230 nan 0.000 0.431 159 A N -0.121 122.695 122.820 -0.007 0.000 1.930 159 A HA -0.138 4.187 4.320 0.008 0.000 0.217 159 A C 2.239 179.762 177.584 -0.103 0.000 1.175 159 A CA 1.283 53.308 52.037 -0.020 0.000 0.627 159 A CB -0.653 18.426 19.000 0.132 0.000 0.815 159 A HN 0.367 nan 8.150 nan 0.000 0.443 160 L N -1.001 120.250 121.223 0.046 0.000 2.201 160 L HA -0.120 4.225 4.340 0.008 0.000 0.212 160 L C 1.953 178.798 176.870 -0.042 0.000 1.105 160 L CA 1.218 56.084 54.840 0.043 0.000 0.775 160 L CB -0.216 41.943 42.059 0.166 0.000 0.913 160 L HN 0.312 nan 8.230 nan 0.000 0.440 161 K N -0.349 120.029 120.400 -0.037 0.000 2.458 161 K HA 0.151 4.476 4.320 0.008 0.000 0.194 161 K C 1.096 177.646 176.600 -0.084 0.000 1.024 161 K CA 0.542 56.799 56.287 -0.050 0.000 1.108 161 K CB 0.409 32.889 32.500 -0.033 0.000 0.846 161 K HN 0.364 nan 8.250 nan 0.000 0.518 162 G N 0.746 109.475 108.800 -0.119 0.000 2.179 162 G HA2 -0.260 3.705 3.960 0.008 0.000 0.220 162 G HA3 -0.260 3.705 3.960 0.008 0.000 0.220 162 G C 0.210 175.049 174.900 -0.102 0.000 0.990 162 G CA -0.169 44.855 45.100 -0.127 0.000 0.646 162 G HN 0.411 nan 8.290 nan 0.000 0.517 163 A N 0.133 122.904 122.820 -0.081 0.000 2.546 163 A HA 0.565 4.890 4.320 0.008 0.000 0.243 163 A C 1.033 178.598 177.584 -0.032 0.000 1.063 163 A CA 1.419 53.429 52.037 -0.045 0.000 0.757 163 A CB 0.155 19.142 19.000 -0.022 0.000 0.991 163 A HN 0.554 nan 8.150 nan 0.000 0.503 164 E N 1.572 121.772 120.200 -0.001 0.000 2.340 164 E HA 0.221 4.576 4.350 0.008 0.000 0.198 164 E C -0.341 176.335 176.600 0.126 0.000 0.961 164 E CA 0.482 56.913 56.400 0.051 0.000 0.905 164 E CB 0.346 30.075 29.700 0.049 0.000 0.884 164 E HN 0.750 nan 8.360 nan 0.000 0.491 165 I N 1.502 122.128 120.570 0.094 0.000 2.545 165 I HA 0.326 4.501 4.170 0.008 0.000 0.292 165 I C -0.793 175.378 176.117 0.091 0.000 1.040 165 I CA -0.710 60.667 61.300 0.128 0.000 1.068 165 I CB 2.385 40.443 38.000 0.096 0.000 1.251 165 I HN -0.116 nan 8.210 nan 0.000 0.424 166 I N 5.266 125.897 120.570 0.101 0.000 2.330 166 I HA 0.443 4.618 4.170 0.008 0.000 0.289 166 I C 0.315 176.505 176.117 0.123 0.000 1.001 166 I CA -0.450 60.898 61.300 0.081 0.000 1.193 166 I CB 1.593 39.615 38.000 0.036 0.000 1.345 166 I HN 0.604 nan 8.210 nan 0.000 0.461 167 A N 6.338 129.236 122.820 0.129 0.000 2.320 167 A HA 0.293 4.617 4.320 0.008 0.000 0.287 167 A C -0.339 177.379 177.584 0.224 0.000 1.181 167 A CA -0.101 52.030 52.037 0.157 0.000 0.831 167 A CB 0.005 19.075 19.000 0.118 0.000 1.102 167 A HN 0.869 nan 8.150 nan 0.000 0.513 168 H N 3.989 123.124 119.070 0.108 0.000 2.607 168 H HA 0.331 4.892 4.556 0.008 0.000 0.248 168 H C -3.004 172.403 175.328 0.132 0.000 1.355 168 H CA -1.944 54.180 56.048 0.127 0.000 1.524 168 H CB 1.028 30.862 29.762 0.120 0.000 1.563 168 H HN 0.396 nan 8.280 nan 0.000 0.509 169 P HA 0.184 nan 4.420 nan 0.000 0.271 169 P C -1.009 176.244 177.300 -0.078 0.000 1.216 169 P CA 0.161 63.285 63.100 0.040 0.000 0.771 169 P CB 1.282 33.073 31.700 0.152 0.000 0.864 170 A N 3.317 126.055 122.820 -0.137 0.000 2.587 170 A HA 0.593 4.918 4.320 0.008 0.000 0.293 170 A C -1.008 176.516 177.584 -0.100 0.000 1.087 170 A CA -0.604 51.350 52.037 -0.138 0.000 0.692 170 A CB 1.241 20.036 19.000 -0.342 0.000 1.291 170 A HN 0.553 nan 8.150 nan 0.000 0.407 171 N N 0.997 119.651 118.700 -0.078 0.000 2.750 171 N HA 0.347 5.092 4.740 0.008 0.000 0.253 171 N C -1.357 174.155 175.510 0.004 0.000 1.408 171 N CA -0.242 52.675 53.050 -0.221 0.000 0.780 171 N CB 0.779 38.991 38.487 -0.459 0.000 1.191 171 N HN 0.542 nan 8.380 nan 0.000 0.511 172 L N 1.743 122.999 121.223 0.055 0.000 2.380 172 L HA 0.402 4.747 4.340 0.008 0.000 0.273 172 L C 0.701 177.629 176.870 0.097 0.000 1.138 172 L CA -0.499 54.380 54.840 0.065 0.000 0.832 172 L CB 0.547 42.606 42.059 -0.001 0.000 1.124 172 L HN 0.093 nan 8.230 nan 0.000 0.454 176 Y N 1.702 122.028 120.300 0.043 0.000 2.263 176 Y HA 0.260 4.814 4.550 0.008 0.000 0.292 176 Y C 2.816 178.506 175.900 -0.351 0.000 1.130 176 Y CA 1.154 59.246 58.100 -0.013 0.000 1.179 176 Y CB -1.129 37.504 38.460 0.287 0.000 0.998 176 Y HN 0.097 nan 8.280 nan 0.000 0.532 177 A N 0.802 123.322 122.820 -0.499 0.000 1.917 177 A HA -0.166 4.159 4.320 0.008 0.000 0.219 177 A C -0.044 177.219 177.584 -0.535 0.000 1.182 177 A CA 1.754 53.148 52.037 -1.072 0.000 0.633 177 A CB -1.821 16.500 19.000 -1.132 0.000 0.819 177 A HN 0.305 nan 8.150 nan 0.000 0.448 178 P HA -0.130 nan 4.420 nan 0.000 0.218 178 P C 1.359 178.573 177.300 -0.143 0.000 1.148 178 P CA 1.222 64.211 63.100 -0.185 0.000 0.822 178 P CB -0.080 31.540 31.700 -0.134 0.000 0.784 179 R N -0.856 119.569 120.500 -0.126 0.000 2.153 179 R HA 0.187 4.532 4.340 0.008 0.000 0.218 179 R C 1.281 177.526 176.300 -0.091 0.000 1.072 179 R CA 0.413 56.469 56.100 -0.072 0.000 0.990 179 R CB -0.425 29.870 30.300 -0.009 0.000 0.889 179 R HN 0.166 nan 8.270 nan 0.000 0.452 183 I N 0.179 120.719 120.570 -0.050 0.000 2.406 183 I HA -0.026 4.149 4.170 0.008 0.000 0.249 183 I C 2.110 178.196 176.117 -0.053 0.000 1.122 183 I CA 0.966 62.235 61.300 -0.053 0.000 1.431 183 I CB -0.583 37.383 38.000 -0.056 0.000 1.087 183 I HN 0.068 nan 8.210 nan 0.000 0.424 184 R N 1.171 121.645 120.500 -0.044 0.000 2.096 184 R HA -0.060 4.285 4.340 0.008 0.000 0.235 184 R C 2.264 178.541 176.300 -0.037 0.000 1.127 184 R CA 1.498 57.574 56.100 -0.041 0.000 0.968 184 R CB -0.708 29.576 30.300 -0.028 0.000 0.861 184 R HN 0.364 nan 8.270 nan 0.000 0.440 185 A N 1.178 123.975 122.820 -0.038 0.000 1.873 185 A HA -0.134 4.191 4.320 0.008 0.000 0.215 185 A C 2.210 179.758 177.584 -0.059 0.000 1.186 185 A CA 1.052 53.061 52.037 -0.048 0.000 0.616 185 A CB -0.524 18.442 19.000 -0.058 0.000 0.823 185 A HN 0.230 nan 8.150 nan 0.000 0.442 186 L N 0.970 122.157 121.223 -0.059 0.000 2.017 186 L HA -0.186 4.159 4.340 0.008 0.000 0.208 186 L C 2.488 179.332 176.870 -0.044 0.000 1.073 186 L CA 2.819 57.625 54.840 -0.057 0.000 0.745 186 L CB -0.709 41.317 42.059 -0.055 0.000 0.894 186 L HN 0.669 nan 8.230 nan 0.000 0.432 187 E N -1.678 118.491 120.200 -0.052 0.000 2.268 187 E HA -0.201 4.154 4.350 0.008 0.000 0.195 187 E C 0.970 177.539 176.600 -0.053 0.000 0.995 187 E CA 1.317 57.674 56.400 -0.071 0.000 0.836 187 E CB -0.433 29.210 29.700 -0.095 0.000 0.763 187 E HN 0.610 nan 8.360 nan 0.000 0.491 188 N N 0.518 119.231 118.700 0.021 0.000 2.205 188 N HA 0.058 4.803 4.740 0.008 0.000 0.201 188 N C -0.448 175.194 175.510 0.220 0.000 1.128 188 N CA -0.028 53.127 53.050 0.174 0.000 0.867 188 N CB 0.495 39.067 38.487 0.142 0.000 0.996 188 N HN 0.018 nan 8.380 nan 0.000 0.503 189 R N 0.503 121.052 120.500 0.082 0.000 3.205 189 R HA -0.116 4.229 4.340 0.008 0.000 0.249 189 R C -0.290 175.997 176.300 -0.022 0.000 0.937 189 R CA 0.339 56.452 56.100 0.022 0.000 0.641 189 R CB -2.716 27.629 30.300 0.075 0.000 1.114 189 R HN 0.216 nan 8.270 nan 0.000 0.451 190 V N -3.508 116.371 119.914 -0.058 0.000 3.141 190 V HA 0.725 4.850 4.120 0.008 0.000 0.312 190 V C -0.151 175.863 176.094 -0.134 0.000 1.157 190 V CA -1.388 60.884 62.300 -0.046 0.000 1.041 190 V CB 2.429 34.268 31.823 0.026 0.000 1.071 190 V HN 0.095 nan 8.190 nan 0.000 0.441 191 Y N 0.847 121.164 120.300 0.027 0.000 2.310 191 Y HA 0.684 5.239 4.550 0.008 0.000 0.326 191 Y C 0.971 176.896 175.900 0.042 0.000 1.151 191 Y CA 0.283 58.404 58.100 0.035 0.000 1.195 191 Y CB 1.893 40.377 38.460 0.041 0.000 1.210 191 Y HN 0.944 nan 8.280 nan 0.000 0.483 192 T N 1.199 115.871 114.554 0.197 0.000 2.876 192 T HA 0.755 5.110 4.350 0.008 0.000 0.289 192 T C -0.866 173.944 174.700 0.182 0.000 1.014 192 T CA -0.765 61.426 62.100 0.152 0.000 0.986 192 T CB 1.027 69.947 68.868 0.087 0.000 1.021 192 T HN 0.472 nan 8.240 nan 0.000 0.458 193 I N 2.605 123.289 120.570 0.191 0.000 2.448 193 I HA 0.287 4.462 4.170 0.008 0.000 0.281 193 I C -0.198 176.044 176.117 0.208 0.000 1.027 193 I CA -0.678 60.748 61.300 0.210 0.000 1.111 193 I CB 1.860 39.974 38.000 0.190 0.000 1.236 193 I HN 0.675 nan 8.210 nan 0.000 0.452 194 T N 5.468 120.116 114.554 0.156 0.000 2.753 194 T HA 0.512 4.866 4.350 0.008 0.000 0.297 194 T C 0.169 174.817 174.700 -0.086 0.000 0.981 194 T CA -0.425 61.707 62.100 0.053 0.000 0.956 194 T CB 1.086 69.986 68.868 0.054 0.000 0.936 194 T HN 0.609 nan 8.240 nan 0.000 0.463 195 A N 3.622 126.403 122.820 -0.066 0.000 2.341 195 A HA 0.542 4.867 4.320 0.008 0.000 0.326 195 A C -0.106 177.402 177.584 -0.127 0.000 1.402 195 A CA -0.669 51.327 52.037 -0.068 0.000 0.957 195 A CB 0.186 19.217 19.000 0.052 0.000 1.151 195 A HN 0.680 nan 8.150 nan 0.000 0.533 196 D N 1.400 121.690 120.400 -0.183 0.000 2.277 196 D HA 0.481 5.126 4.640 0.008 0.000 0.250 196 D C 0.699 176.926 176.300 -0.121 0.000 1.032 196 D CA -0.448 53.458 54.000 -0.157 0.000 0.947 196 D CB 1.034 41.737 40.800 -0.162 0.000 1.159 196 D HN 0.677 nan 8.370 nan 0.000 0.460 197 R N 0.178 120.590 120.500 -0.147 0.000 2.541 197 R HA 0.715 5.060 4.340 0.008 0.000 0.254 197 R C -0.205 176.050 176.300 -0.076 0.000 1.130 197 R CA -0.844 55.170 56.100 -0.143 0.000 1.152 197 R CB 0.555 30.680 30.300 -0.292 0.000 1.222 197 R HN 0.206 nan 8.270 nan 0.000 0.579 198 V N -4.068 115.833 119.914 -0.022 0.000 3.156 198 V HA 0.928 5.053 4.120 0.008 0.000 0.311 198 V C 0.213 176.390 176.094 0.138 0.000 1.208 198 V CA -0.241 62.101 62.300 0.070 0.000 1.063 198 V CB 0.880 32.728 31.823 0.042 0.000 1.098 198 V HN 1.317 nan 8.190 nan 0.000 0.452 199 G N 0.389 109.286 108.800 0.161 0.000 2.612 199 G HA2 0.043 4.008 3.960 0.008 0.000 0.686 199 G HA3 0.043 4.008 3.960 0.008 0.000 0.686 199 G C -1.059 173.965 174.900 0.207 0.000 1.274 199 G CA -0.272 44.928 45.100 0.167 0.000 0.849 199 G HN 1.118 nan 8.290 nan 0.000 0.595 200 E N 0.041 120.313 120.200 0.120 0.000 2.183 200 E HA 0.531 4.886 4.350 0.008 0.000 0.271 200 E C -0.416 176.247 176.600 0.104 0.000 0.919 200 E CA -0.604 55.829 56.400 0.055 0.000 0.781 200 E CB 2.501 32.209 29.700 0.013 0.000 1.140 200 E HN 0.544 nan 8.360 nan 0.000 0.402 201 E N 3.033 123.291 120.200 0.097 0.000 2.316 201 E HA 0.173 4.528 4.350 0.008 0.000 0.254 201 E C -0.969 175.682 176.600 0.085 0.000 0.902 201 E CA -0.522 55.965 56.400 0.145 0.000 0.801 201 E CB 0.498 30.391 29.700 0.322 0.000 1.270 201 E HN 0.486 nan 8.360 nan 0.000 0.414 202 R N 2.797 123.333 120.500 0.060 0.000 3.333 202 R HA -0.260 4.085 4.340 0.008 0.000 0.256 202 R C 0.762 177.081 176.300 0.031 0.000 1.010 202 R CA 0.769 56.898 56.100 0.048 0.000 0.680 202 R CB -1.872 28.466 30.300 0.063 0.000 1.102 202 R HN 1.018 nan 8.270 nan 0.000 0.440 203 G N -0.932 107.872 108.800 0.007 0.000 2.176 203 G HA2 -0.329 3.636 3.960 0.008 0.000 0.253 203 G HA3 -0.329 3.636 3.960 0.008 0.000 0.253 203 G C 0.102 174.964 174.900 -0.063 0.000 0.979 203 G CA 0.199 45.289 45.100 -0.017 0.000 0.641 203 G HN 0.319 nan 8.290 nan 0.000 0.530 204 L N 0.629 121.788 121.223 -0.106 0.000 2.282 204 L HA 0.635 4.980 4.340 0.008 0.000 0.288 204 L C 0.100 176.699 176.870 -0.452 0.000 1.033 204 L CA -0.971 53.709 54.840 -0.267 0.000 0.807 204 L CB 1.416 43.302 42.059 -0.288 0.000 1.209 204 L HN 0.095 nan 8.230 nan 0.000 0.423 205 K N 4.253 124.395 120.400 -0.429 0.000 2.213 205 K HA 0.436 4.761 4.320 0.008 0.000 0.270 205 K C -1.067 175.233 176.600 -0.500 0.000 1.002 205 K CA -0.149 55.925 56.287 -0.356 0.000 0.868 205 K CB 0.669 33.066 32.500 -0.173 0.000 1.093 205 K HN 0.127 nan 8.250 nan 0.000 0.454 206 F N 4.108 124.022 119.950 -0.060 0.000 2.377 206 F HA 0.285 4.817 4.527 0.008 0.000 0.328 206 F C 1.549 177.303 175.800 -0.077 0.000 1.094 206 F CA -0.722 57.226 58.000 -0.086 0.000 1.093 206 F CB 0.768 39.712 39.000 -0.093 0.000 1.214 206 F HN 0.522 nan 8.300 nan 0.000 0.518 207 I N -0.712 119.911 120.570 0.089 0.000 3.883 207 I HA 0.464 4.639 4.170 0.008 0.000 0.326 207 I C 1.088 177.199 176.117 -0.010 0.000 1.283 207 I CA 0.384 61.686 61.300 0.004 0.000 1.161 207 I CB -0.661 37.313 38.000 -0.045 0.000 1.012 207 I HN 0.742 nan 8.210 nan 0.000 0.421 208 G N 2.670 111.472 108.800 0.002 0.000 2.556 208 G HA2 -0.383 3.582 3.960 0.008 0.000 0.283 208 G HA3 -0.383 3.582 3.960 0.008 0.000 0.283 208 G C 0.363 175.202 174.900 -0.101 0.000 1.177 208 G CA 0.480 45.552 45.100 -0.047 0.000 0.978 208 G HN 0.553 nan 8.290 nan 0.000 0.554 209 K N -0.906 119.425 120.400 -0.115 0.000 3.071 209 K HA -0.148 4.177 4.320 0.008 0.000 0.265 209 K C 0.611 177.070 176.600 -0.235 0.000 1.060 209 K CA 0.599 56.800 56.287 -0.144 0.000 0.767 209 K CB -1.827 30.606 32.500 -0.112 0.000 1.241 209 K HN 0.821 nan 8.250 nan 0.000 0.486 210 S N 0.468 115.944 115.700 -0.375 0.000 2.558 210 S HA 0.305 4.780 4.470 0.008 0.000 0.287 210 S C 0.361 174.578 174.600 -0.639 0.000 1.321 210 S CA 0.036 57.854 58.200 -0.636 0.000 1.048 210 S CB 0.415 62.895 63.200 -1.199 0.000 0.844 210 S HN 0.415 nan 8.310 nan 0.000 0.512 211 L N 0.208 121.197 121.223 -0.390 0.000 2.582 211 L HA 0.720 5.065 4.340 0.008 0.000 0.257 211 L C -1.658 175.296 176.870 0.141 0.000 0.974 211 L CA -1.050 53.755 54.840 -0.058 0.000 0.851 211 L CB 1.479 43.513 42.059 -0.042 0.000 1.424 211 L HN 0.488 nan 8.230 nan 0.000 0.412 212 I N 2.022 122.734 120.570 0.237 0.000 2.406 212 I HA 0.795 4.970 4.170 0.008 0.000 0.290 212 I C -0.026 176.184 176.117 0.156 0.000 0.999 212 I CA -0.568 60.863 61.300 0.217 0.000 1.124 212 I CB 1.948 40.082 38.000 0.223 0.000 1.289 212 I HN 0.856 nan 8.210 nan 0.000 0.441 213 A N 4.440 127.342 122.820 0.137 0.000 2.350 213 A HA 0.785 5.110 4.320 0.008 0.000 0.324 213 A C -0.124 177.497 177.584 0.062 0.000 1.118 213 A CA -0.512 51.572 52.037 0.079 0.000 0.783 213 A CB 1.567 20.583 19.000 0.027 0.000 1.236 213 A HN 0.726 nan 8.150 nan 0.000 0.457 214 S N 1.410 117.093 115.700 -0.027 0.000 2.693 214 S HA 0.560 5.035 4.470 0.008 0.000 0.276 214 S C -2.184 172.209 174.600 -0.344 0.000 1.192 214 S CA -1.166 56.866 58.200 -0.281 0.000 0.994 214 S CB 0.925 64.040 63.200 -0.142 0.000 1.012 214 S HN 0.316 nan 8.310 nan 0.000 0.550 215 P HA 0.032 nan 4.420 nan 0.000 0.228 215 P C 0.194 177.399 177.300 -0.158 0.000 1.151 215 P CA 1.089 64.009 63.100 -0.300 0.000 0.770 215 P CB -0.030 31.483 31.700 -0.310 0.000 0.786 216 K N -1.075 119.242 120.400 -0.139 0.000 2.498 216 K HA 0.458 4.783 4.320 0.008 0.000 0.207 216 K C 0.556 177.120 176.600 -0.060 0.000 1.033 216 K CA 0.132 56.373 56.287 -0.077 0.000 1.138 216 K CB 0.123 32.590 32.500 -0.054 0.000 0.860 216 K HN -0.129 nan 8.250 nan 0.000 0.490 217 A N 1.257 124.036 122.820 -0.069 0.000 2.860 217 A HA -0.237 4.088 4.320 0.008 0.000 0.267 217 A C -0.347 177.219 177.584 -0.030 0.000 1.421 217 A CA 1.031 53.039 52.037 -0.048 0.000 0.831 217 A CB -1.912 17.062 19.000 -0.042 0.000 1.041 217 A HN 0.530 nan 8.150 nan 0.000 0.623 218 E N -0.523 119.662 120.200 -0.026 0.000 2.283 218 E HA 0.445 4.800 4.350 0.008 0.000 0.278 218 E C -0.103 176.508 176.600 0.017 0.000 1.027 218 E CA -0.529 55.870 56.400 -0.001 0.000 0.843 218 E CB 1.583 31.288 29.700 0.009 0.000 1.062 218 E HN 0.275 nan 8.360 nan 0.000 0.401 219 V N 5.596 125.523 119.914 0.021 0.000 2.372 219 V HA 0.003 4.128 4.120 0.008 0.000 0.261 219 V C 1.012 177.139 176.094 0.055 0.000 1.055 219 V CA 0.198 62.520 62.300 0.037 0.000 0.930 219 V CB 0.122 31.959 31.823 0.023 0.000 1.031 219 V HN 0.711 nan 8.190 nan 0.000 0.479 220 L N 3.074 124.345 121.223 0.081 0.000 2.341 220 L HA 0.199 4.544 4.340 0.008 0.000 0.214 220 L C 0.968 177.886 176.870 0.080 0.000 1.115 220 L CA 0.805 55.694 54.840 0.082 0.000 0.820 220 L CB 0.152 42.277 42.059 0.109 0.000 0.944 220 L HN 0.652 nan 8.230 nan 0.000 0.452 221 S N -0.496 115.275 115.700 0.118 0.000 2.563 221 S HA 0.530 5.005 4.470 0.008 0.000 0.279 221 S C -1.383 173.348 174.600 0.217 0.000 1.155 221 S CA -0.563 57.730 58.200 0.156 0.000 0.928 221 S CB 1.647 64.934 63.200 0.145 0.000 1.107 221 S HN 0.101 nan 8.310 nan 0.000 0.462 222 I N 4.044 124.712 120.570 0.164 0.000 2.569 222 I HA 0.791 4.966 4.170 0.008 0.000 0.290 222 I C -0.086 176.084 176.117 0.089 0.000 1.088 222 I CA -0.522 60.830 61.300 0.087 0.000 1.047 222 I CB 1.660 39.673 38.000 0.022 0.000 1.237 222 I HN 0.843 nan 8.210 nan 0.000 0.421 223 A N 4.662 127.485 122.820 0.006 0.000 2.246 223 A HA 0.695 5.020 4.320 0.008 0.000 0.291 223 A C 0.245 177.821 177.584 -0.014 0.000 1.103 223 A CA -0.055 51.994 52.037 0.021 0.000 0.844 223 A CB 0.665 19.629 19.000 -0.060 0.000 1.136 223 A HN 0.833 nan 8.150 nan 0.000 0.500 224 S N -0.806 114.898 115.700 0.006 0.000 2.617 224 S HA 0.149 4.624 4.470 0.008 0.000 0.259 224 S C 0.490 175.079 174.600 -0.018 0.000 1.301 224 S CA 0.448 58.647 58.200 -0.002 0.000 0.984 224 S CB 0.373 63.581 63.200 0.012 0.000 0.954 224 S HN 0.663 nan 8.310 nan 0.000 0.572 225 E N -0.048 120.144 120.200 -0.013 0.000 2.230 225 E HA -0.007 4.348 4.350 0.008 0.000 0.192 225 E C 1.368 177.968 176.600 0.000 0.000 0.987 225 E CA 1.219 57.610 56.400 -0.015 0.000 0.841 225 E CB 0.020 29.710 29.700 -0.017 0.000 0.783 225 E HN 0.929 nan 8.360 nan 0.000 0.481 226 T N -2.896 111.663 114.554 0.007 0.000 3.041 226 T HA 0.180 4.535 4.350 0.008 0.000 0.276 226 T C 0.323 175.038 174.700 0.024 0.000 0.948 226 T CA -0.422 61.690 62.100 0.019 0.000 0.885 226 T CB 0.365 69.243 68.868 0.017 0.000 1.175 226 T HN -0.144 nan 8.240 nan 0.000 0.529 227 E N 1.467 121.680 120.200 0.022 0.000 2.222 227 E HA 0.395 4.750 4.350 0.008 0.000 0.272 227 E C -0.703 175.918 176.600 0.034 0.000 0.982 227 E CA -0.711 55.706 56.400 0.028 0.000 0.842 227 E CB 1.422 31.139 29.700 0.028 0.000 1.144 227 E HN 0.436 nan 8.360 nan 0.000 0.397 228 E N 2.274 122.497 120.200 0.039 0.000 2.289 228 E HA 0.116 4.471 4.350 0.008 0.000 0.278 228 E C -0.301 176.334 176.600 0.057 0.000 1.032 228 E CA 0.014 56.443 56.400 0.048 0.000 0.854 228 E CB 0.812 30.540 29.700 0.046 0.000 1.046 228 E HN 0.449 nan 8.360 nan 0.000 0.409 229 E N 2.101 122.349 120.200 0.081 0.000 2.432 229 E HA 0.448 4.802 4.350 0.008 0.000 0.279 229 E C -0.974 175.707 176.600 0.136 0.000 1.099 229 E CA -0.818 55.638 56.400 0.093 0.000 0.859 229 E CB 0.770 30.531 29.700 0.102 0.000 1.402 229 E HN 0.436 nan 8.360 nan 0.000 0.451 230 I N -2.337 118.281 120.570 0.081 0.000 2.957 230 I HA 0.919 5.094 4.170 0.008 0.000 0.310 230 I C -0.309 175.705 176.117 -0.172 0.000 1.063 230 I CA -1.108 60.189 61.300 -0.005 0.000 1.033 230 I CB 2.375 40.342 38.000 -0.056 0.000 1.230 230 I HN 0.601 nan 8.210 nan 0.000 0.447 231 G N 2.817 111.226 108.800 -0.651 0.000 2.719 231 G HA2 0.591 4.556 3.960 0.008 0.000 0.284 231 G HA3 0.591 4.556 3.960 0.008 0.000 0.284 231 G C -1.595 172.912 174.900 -0.656 0.000 1.488 231 G CA -0.412 44.205 45.100 -0.804 0.000 1.139 231 G HN 0.508 nan 8.290 nan 0.000 0.552 232 V N 2.594 122.314 119.914 -0.324 0.000 2.588 232 V HA 0.778 4.903 4.120 0.008 0.000 0.304 232 V C 0.112 176.119 176.094 -0.146 0.000 1.042 232 V CA -0.732 61.439 62.300 -0.214 0.000 0.877 232 V CB 1.589 33.322 31.823 -0.150 0.000 0.996 232 V HN 1.048 nan 8.190 nan 0.000 0.425 233 V N 0.925 120.766 119.914 -0.120 0.000 3.040 233 V HA 0.714 4.839 4.120 0.008 0.000 0.312 233 V C -0.595 175.440 176.094 -0.098 0.000 1.115 233 V CA -0.854 61.396 62.300 -0.083 0.000 0.998 233 V CB 2.357 34.154 31.823 -0.043 0.000 1.042 233 V HN 0.726 nan 8.190 nan 0.000 0.433 234 E N 2.648 122.797 120.200 -0.084 0.000 2.259 234 E HA 0.587 4.942 4.350 0.008 0.000 0.281 234 E C -0.624 175.900 176.600 -0.128 0.000 1.027 234 E CA -0.106 56.231 56.400 -0.105 0.000 0.838 234 E CB 1.986 31.642 29.700 -0.073 0.000 1.066 234 E HN 0.822 nan 8.360 nan 0.000 0.401 235 I N -1.065 119.375 120.570 -0.216 0.000 2.934 235 I HA 0.487 4.662 4.170 0.008 0.000 0.306 235 I C -0.604 175.371 176.117 -0.237 0.000 1.110 235 I CA -1.057 60.026 61.300 -0.363 0.000 1.019 235 I CB 2.453 39.880 38.000 -0.956 0.000 1.227 235 I HN 0.081 nan 8.210 nan 0.000 0.434 236 D N 4.628 124.971 120.400 -0.096 0.000 2.441 236 D HA 0.290 4.935 4.640 0.008 0.000 0.231 236 D C 0.647 177.014 176.300 0.113 0.000 1.073 236 D CA -0.524 53.490 54.000 0.022 0.000 0.850 236 D CB 1.472 42.322 40.800 0.083 0.000 1.062 236 D HN 0.520 nan 8.370 nan 0.000 0.524 237 L N 3.225 124.479 121.223 0.051 0.000 2.362 237 L HA -0.064 4.281 4.340 0.008 0.000 0.219 237 L C 1.570 178.516 176.870 0.127 0.000 1.134 237 L CA 0.677 55.589 54.840 0.122 0.000 0.807 237 L CB -0.967 41.138 42.059 0.076 0.000 0.927 237 L HN 0.444 nan 8.230 nan 0.000 0.447 238 N N 0.243 118.998 118.700 0.092 0.000 2.381 238 N HA -0.106 4.638 4.740 0.008 0.000 0.182 238 N C 1.872 177.428 175.510 0.077 0.000 1.025 238 N CA 0.758 53.848 53.050 0.067 0.000 0.888 238 N CB -0.023 38.491 38.487 0.046 0.000 0.965 238 N HN 0.377 nan 8.380 nan 0.000 0.438 239 L N -0.179 121.118 121.223 0.123 0.000 2.376 239 L HA 0.042 4.387 4.340 0.008 0.000 0.219 239 L C 1.976 178.875 176.870 0.048 0.000 1.133 239 L CA 0.462 55.355 54.840 0.087 0.000 0.816 239 L CB -0.180 41.945 42.059 0.110 0.000 0.933 239 L HN 0.095 nan 8.230 nan 0.000 0.449 240 A N -0.187 122.696 122.820 0.104 0.000 2.063 240 A HA 0.018 4.343 4.320 0.008 0.000 0.211 240 A C 2.299 179.893 177.584 0.018 0.000 1.177 240 A CA 0.164 52.235 52.037 0.055 0.000 0.759 240 A CB -0.039 19.052 19.000 0.152 0.000 0.857 240 A HN 0.222 nan 8.150 nan 0.000 0.468 241 R N 0.013 120.528 120.500 0.025 0.000 2.119 241 R HA -0.021 4.324 4.340 0.008 0.000 0.222 241 R C 0.357 176.649 176.300 -0.013 0.000 1.088 241 R CA 0.788 56.882 56.100 -0.011 0.000 0.984 241 R CB -0.187 30.114 30.300 0.001 0.000 0.884 241 R HN 0.480 nan 8.270 nan 0.000 0.447 242 N N 1.575 120.281 118.700 0.009 0.000 2.406 242 N HA -0.013 4.732 4.740 0.008 0.000 0.251 242 N C -0.105 175.423 175.510 0.029 0.000 1.069 242 N CA 0.125 53.184 53.050 0.016 0.000 0.947 242 N CB 0.796 39.295 38.487 0.020 0.000 1.111 242 N HN -0.171 nan 8.380 nan 0.000 0.497 243 K N 2.470 122.899 120.400 0.048 0.000 2.437 243 K HA 0.150 4.475 4.320 0.008 0.000 0.198 243 K C 0.016 176.670 176.600 0.091 0.000 1.024 243 K CA -0.090 56.262 56.287 0.109 0.000 1.148 243 K CB 0.150 32.779 32.500 0.216 0.000 0.860 243 K HN 0.444 nan 8.250 nan 0.000 0.515 244 R N 1.170 121.703 120.500 0.054 0.000 2.442 244 R HA 0.033 4.378 4.340 0.008 0.000 0.291 244 R C 1.239 177.556 176.300 0.028 0.000 1.069 244 R CA -0.099 56.024 56.100 0.039 0.000 1.022 244 R CB 0.630 30.946 30.300 0.027 0.000 0.976 244 R HN 0.044 nan 8.270 nan 0.000 0.443 245 L N 2.966 124.201 121.223 0.021 0.000 2.388 245 L HA 0.072 4.417 4.340 0.008 0.000 0.209 245 L C -0.035 176.838 176.870 0.005 0.000 1.061 245 L CA 1.199 56.045 54.840 0.009 0.000 0.834 245 L CB 0.039 42.099 42.059 0.002 0.000 1.029 245 L HN 0.846 nan 8.230 nan 0.000 0.473 246 N N -3.120 115.585 118.700 0.008 0.000 3.277 246 N HA 0.252 4.997 4.740 0.008 0.000 0.278 246 N C -1.280 174.235 175.510 0.008 0.000 1.544 246 N CA -0.624 52.430 53.050 0.006 0.000 0.869 246 N CB 0.173 38.661 38.487 0.002 0.000 1.584 246 N HN -0.151 nan 8.380 nan 0.000 0.564 250 D N 3.518 123.939 120.400 0.035 0.000 2.344 250 D HA 0.256 4.901 4.640 0.008 0.000 0.239 250 D C 0.945 177.284 176.300 0.066 0.000 1.064 250 D CA -0.494 53.542 54.000 0.060 0.000 0.829 250 D CB 1.078 41.920 40.800 0.069 0.000 1.129 250 D HN 0.305 nan 8.370 nan 0.000 0.506 251 I N 3.466 124.081 120.570 0.075 0.000 2.194 251 I HA -0.254 3.921 4.170 0.008 0.000 0.246 251 I C 1.843 177.903 176.117 -0.095 0.000 1.093 251 I CA 1.186 62.476 61.300 -0.017 0.000 1.355 251 I CB -0.896 37.081 38.000 -0.038 0.000 1.046 251 I HN 0.458 nan 8.210 nan 0.000 0.413 252 F N 0.969 120.929 119.950 0.018 0.000 2.335 252 F HA -0.023 4.509 4.527 0.008 0.000 0.296 252 F C 2.368 178.186 175.800 0.030 0.000 1.091 252 F CA 0.843 58.859 58.000 0.027 0.000 1.399 252 F CB -0.456 38.553 39.000 0.016 0.000 1.067 252 F HN -0.002 nan 8.300 nan 0.000 0.520 253 K N -0.204 120.296 120.400 0.166 0.000 2.288 253 K HA -0.100 4.225 4.320 0.008 0.000 0.201 253 K C 0.813 177.448 176.600 0.058 0.000 1.048 253 K CA 1.034 57.379 56.287 0.097 0.000 0.956 253 K CB -0.083 32.462 32.500 0.075 0.000 0.746 253 K HN 0.095 nan 8.250 nan 0.000 0.461 254 D N 0.408 120.833 120.400 0.042 0.000 2.349 254 D HA 0.005 4.650 4.640 0.008 0.000 0.215 254 D C 0.132 176.454 176.300 0.038 0.000 1.016 254 D CA 0.335 54.352 54.000 0.028 0.000 0.870 254 D CB 0.233 41.042 40.800 0.015 0.000 0.917 254 D HN 0.041 nan 8.370 nan 0.000 0.524 255 R N 0.676 121.198 120.500 0.036 0.000 2.643 255 R HA 0.325 4.670 4.340 0.008 0.000 0.270 255 R C 0.292 176.605 176.300 0.022 0.000 1.061 255 R CA 0.197 56.361 56.100 0.105 0.000 1.107 255 R CB 0.850 31.215 30.300 0.109 0.000 0.999 255 R HN -0.141 nan 8.270 nan 0.000 0.460 256 R N 2.191 122.627 120.500 -0.107 0.000 2.564 256 R HA 0.033 4.377 4.340 0.008 0.000 0.282 256 R C 0.650 176.447 176.300 -0.838 0.000 1.573 256 R CA -0.184 55.755 56.100 -0.269 0.000 1.588 256 R CB 0.874 31.178 30.300 0.007 0.000 1.154 256 R HN 0.782 nan 8.270 nan 0.000 0.606 257 E N 1.938 121.734 120.200 -0.673 0.000 2.267 257 E HA -0.251 4.104 4.350 0.008 0.000 0.197 257 E C 1.052 177.342 176.600 -0.517 0.000 0.998 257 E CA 1.322 57.302 56.400 -0.701 0.000 0.830 257 E CB 0.191 29.793 29.700 -0.164 0.000 0.751 257 E HN 0.511 nan 8.360 nan 0.000 0.491 258 E N 0.738 120.647 120.200 -0.485 0.000 2.265 258 E HA -0.217 4.138 4.350 0.008 0.000 0.196 258 E C 0.818 177.132 176.600 -0.477 0.000 0.996 258 E CA 0.980 57.103 56.400 -0.462 0.000 0.832 258 E CB -0.381 28.983 29.700 -0.559 0.000 0.756 258 E HN 0.534 nan 8.360 nan 0.000 0.491 259 Y N -0.182 119.956 120.300 -0.270 0.000 2.457 259 Y HA 0.171 4.726 4.550 0.008 0.000 0.263 259 Y C 0.183 176.145 175.900 0.103 0.000 1.164 259 Y CA -0.440 57.606 58.100 -0.089 0.000 1.274 259 Y CB 0.079 38.503 38.460 -0.060 0.000 1.097 259 Y HN -0.107 nan 8.280 nan 0.000 0.523 260 Y N -0.376 120.005 120.300 0.135 0.000 2.301 260 Y HA 0.195 4.750 4.550 0.008 0.000 0.325 260 Y C 0.122 176.113 175.900 0.150 0.000 1.203 260 Y CA -2.505 55.677 58.100 0.137 0.000 1.255 260 Y CB -0.126 38.392 38.460 0.096 0.000 1.232 260 Y HN -0.081 nan 8.280 nan 0.000 0.501 261 F N 5.646 125.720 119.950 0.205 0.000 2.563 261 F HA 0.318 4.849 4.527 0.006 0.000 0.363 261 F C 0.452 176.313 175.800 0.103 0.000 1.123 261 F CA -0.089 57.984 58.000 0.122 0.000 1.307 261 F CB 0.270 39.322 39.000 0.087 0.000 1.115 261 F HN 0.583 nan 8.300 nan 0.000 0.592 262 R N 0.000 120.264 120.500 -0.394 0.000 2.786 262 R HA 0.000 4.345 4.340 0.008 0.000 0.208 262 R CA 0.000 55.991 56.100 -0.181 0.000 0.921 262 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535