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 1r4p_1_A DATA FIRST_RESID 1 DATA SEQUENCE REFTIDFSTQ QSYVSSLNSI RTEISTPLEH ISQGTTSVSV INHTPPGSYF DATA SEQUENCE AVDIRGLDVY QARFDHLRLI IEQNNLYVAG FVNTATNTFY RFSDFTHISV DATA SEQUENCE PGVTTVSMTT DSSYTTLQRV AALERSGMQI SRHSLVSSYL ALMEFSGNTM DATA SEQUENCE TRDASRAVLR FVTVTAEALR FRQIQREFRQ ALSETAPVYT MTPGDVDLTL DATA SEQUENCE NWGRISNVLP EYRGEDGVRV GRISFNNISA ILGTVAVILN cHXXXXXXXX DATA SEQUENCE XXXXXXXXEc QITGDRPVIK INNTLWESNT AAAFLNRKSQ FLYTTGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.143 176.300 -0.262 0.000 0.893 1 R CA 0.000 55.930 56.100 -0.284 0.000 0.921 1 R CB 0.000 30.073 30.300 -0.378 0.000 0.687 2 E N 2.086 122.033 120.200 -0.422 0.000 2.266 2 E HA 0.534 4.885 4.350 0.001 0.000 0.268 2 E C -1.159 175.151 176.600 -0.483 0.000 0.879 2 E CA -0.611 55.652 56.400 -0.229 0.000 0.762 2 E CB 2.182 31.822 29.700 -0.099 0.000 1.199 2 E HN 0.152 nan 8.360 nan 0.000 0.422 3 F N -0.138 119.861 119.950 0.082 0.000 2.629 3 F HA 0.425 4.953 4.527 0.002 0.000 0.316 3 F C 0.172 176.014 175.800 0.070 0.000 1.081 3 F CA -0.701 57.319 58.000 0.034 0.000 0.954 3 F CB 2.379 41.370 39.000 -0.015 0.000 1.337 3 F HN 0.160 nan 8.300 nan 0.000 0.474 4 T N 2.523 117.232 114.554 0.258 0.000 2.855 4 T HA 0.636 4.987 4.350 0.001 0.000 0.281 4 T C -0.620 174.171 174.700 0.152 0.000 1.007 4 T CA -0.436 61.776 62.100 0.186 0.000 1.009 4 T CB 1.034 69.982 68.868 0.134 0.000 0.983 4 T HN 0.291 nan 8.240 nan 0.000 0.455 5 I N 2.943 123.608 120.570 0.158 0.000 2.354 5 I HA 0.275 4.446 4.170 0.001 0.000 0.286 5 I C -0.527 175.632 176.117 0.071 0.000 1.007 5 I CA -0.700 60.628 61.300 0.047 0.000 1.167 5 I CB 1.377 39.400 38.000 0.038 0.000 1.320 5 I HN 0.485 nan 8.210 nan 0.000 0.458 6 D N 6.254 126.662 120.400 0.013 0.000 2.373 6 D HA 0.230 4.871 4.640 0.001 0.000 0.227 6 D C 0.087 176.424 176.300 0.061 0.000 1.091 6 D CA -0.292 53.781 54.000 0.121 0.000 0.840 6 D CB 0.816 41.693 40.800 0.129 0.000 1.060 6 D HN 0.255 nan 8.370 nan 0.000 0.502 7 F N 1.784 121.842 119.950 0.181 0.000 2.731 7 F HA 0.069 4.596 4.527 0.001 0.000 0.304 7 F C 2.324 178.129 175.800 0.008 0.000 1.133 7 F CA -0.181 57.891 58.000 0.121 0.000 1.380 7 F CB 0.071 39.132 39.000 0.102 0.000 1.079 7 F HN 0.277 nan 8.300 nan 0.000 0.550 8 S N -0.469 115.298 115.700 0.112 0.000 2.359 8 S HA -0.136 4.335 4.470 0.001 0.000 0.224 8 S C 1.198 175.668 174.600 -0.218 0.000 1.035 8 S CA 1.810 59.925 58.200 -0.141 0.000 1.018 8 S CB -0.380 62.623 63.200 -0.327 0.000 0.876 8 S HN 0.538 nan 8.310 nan 0.000 0.448 9 T N -2.197 112.294 114.554 -0.105 0.000 2.812 9 T HA 0.419 4.770 4.350 0.001 0.000 0.294 9 T C 0.245 174.950 174.700 0.009 0.000 1.159 9 T CA -0.865 61.188 62.100 -0.077 0.000 1.008 9 T CB 1.364 70.198 68.868 -0.057 0.000 1.289 9 T HN -0.011 nan 8.240 nan 0.000 0.514 10 Q N -0.296 119.504 119.800 0.000 0.000 2.124 10 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 10 Q C 2.241 178.291 176.000 0.085 0.000 0.977 10 Q CA 1.335 57.168 55.803 0.050 0.000 0.850 10 Q CB -0.124 28.620 28.738 0.009 0.000 0.901 10 Q HN 0.645 nan 8.270 nan 0.000 0.429 11 Q N 0.813 120.645 119.800 0.054 0.000 2.061 11 Q HA -0.185 4.156 4.340 0.001 0.000 0.204 11 Q C 2.154 178.187 176.000 0.055 0.000 0.984 11 Q CA 2.217 58.049 55.803 0.049 0.000 0.846 11 Q CB -0.164 28.608 28.738 0.056 0.000 0.902 11 Q HN 0.429 nan 8.270 nan 0.000 0.421 12 S N -0.508 115.243 115.700 0.085 0.000 2.383 12 S HA -0.171 4.300 4.470 0.001 0.000 0.227 12 S C 2.008 176.637 174.600 0.050 0.000 1.026 12 S CA 1.072 59.324 58.200 0.087 0.000 0.981 12 S CB -0.888 62.397 63.200 0.140 0.000 0.818 12 S HN 0.537 nan 8.310 nan 0.000 0.472 13 Y N 2.585 122.828 120.300 -0.094 0.000 2.133 13 Y HA -0.020 4.531 4.550 0.001 0.000 0.287 13 Y C 2.348 178.168 175.900 -0.134 0.000 1.134 13 Y CA 1.432 59.420 58.100 -0.187 0.000 1.133 13 Y CB -0.773 37.577 38.460 -0.182 0.000 0.987 13 Y HN 0.126 nan 8.280 nan 0.000 0.502 14 V N -0.544 119.254 119.914 -0.192 0.000 2.343 14 V HA -0.280 3.841 4.120 0.001 0.000 0.247 14 V C 2.684 178.653 176.094 -0.208 0.000 1.051 14 V CA 2.048 64.192 62.300 -0.261 0.000 1.036 14 V CB -1.132 30.636 31.823 -0.091 0.000 0.654 14 V HN 0.529 nan 8.190 nan 0.000 0.451 15 S N -0.220 115.410 115.700 -0.116 0.000 2.365 15 S HA -0.239 4.232 4.470 0.001 0.000 0.225 15 S C 2.260 176.787 174.600 -0.121 0.000 1.039 15 S CA 2.243 60.390 58.200 -0.089 0.000 1.033 15 S CB -0.331 62.849 63.200 -0.034 0.000 0.887 15 S HN 0.644 nan 8.310 nan 0.000 0.447 16 S N 1.543 117.158 115.700 -0.141 0.000 2.359 16 S HA -0.018 4.453 4.470 0.001 0.000 0.224 16 S C 1.826 176.288 174.600 -0.229 0.000 1.035 16 S CA 1.549 59.663 58.200 -0.143 0.000 1.018 16 S CB -0.558 62.559 63.200 -0.140 0.000 0.876 16 S HN 0.480 nan 8.310 nan 0.000 0.448 17 L N 1.543 122.563 121.223 -0.339 0.000 2.056 17 L HA -0.123 4.217 4.340 0.001 0.000 0.207 17 L C 2.179 178.882 176.870 -0.278 0.000 1.078 17 L CA 0.940 55.574 54.840 -0.343 0.000 0.749 17 L CB -0.770 41.032 42.059 -0.428 0.000 0.901 17 L HN 0.255 nan 8.230 nan 0.000 0.433 18 N N -0.283 118.280 118.700 -0.227 0.000 2.166 18 N HA -0.144 4.597 4.740 0.001 0.000 0.186 18 N C 2.053 177.455 175.510 -0.181 0.000 1.019 18 N CA 1.388 54.331 53.050 -0.178 0.000 0.856 18 N CB -0.301 38.108 38.487 -0.129 0.000 0.993 18 N HN 0.141 nan 8.380 nan 0.000 0.426 19 S N 0.800 116.396 115.700 -0.172 0.000 2.382 19 S HA 0.045 4.515 4.470 0.001 0.000 0.228 19 S C 2.047 176.472 174.600 -0.292 0.000 1.027 19 S CA 0.513 58.627 58.200 -0.142 0.000 0.991 19 S CB -0.098 63.072 63.200 -0.051 0.000 0.823 19 S HN 0.261 nan 8.310 nan 0.000 0.469 20 I N 1.180 121.441 120.570 -0.515 0.000 2.179 20 I HA -0.206 3.965 4.170 0.001 0.000 0.242 20 I C 2.652 178.367 176.117 -0.670 0.000 1.088 20 I CA 1.198 61.874 61.300 -1.040 0.000 1.357 20 I CB -0.282 37.141 38.000 -0.960 0.000 1.051 20 I HN 0.188 nan 8.210 nan 0.000 0.409 21 R N 0.367 120.624 120.500 -0.405 0.000 2.083 21 R HA -0.187 4.154 4.340 0.001 0.000 0.237 21 R C 2.427 178.604 176.300 -0.205 0.000 1.137 21 R CA 2.255 58.196 56.100 -0.265 0.000 0.951 21 R CB -0.955 29.231 30.300 -0.190 0.000 0.851 21 R HN 0.531 nan 8.270 nan 0.000 0.434 22 T N -0.515 113.932 114.554 -0.179 0.000 2.788 22 T HA -0.105 4.246 4.350 0.001 0.000 0.268 22 T C 1.637 176.279 174.700 -0.098 0.000 1.044 22 T CA 1.001 63.032 62.100 -0.114 0.000 1.139 22 T CB -0.060 68.757 68.868 -0.085 0.000 0.867 22 T HN 0.115 nan 8.240 nan 0.000 0.454 23 E N 1.585 121.711 120.200 -0.123 0.000 2.112 23 E HA 0.080 4.430 4.350 0.001 0.000 0.190 23 E C 2.203 178.762 176.600 -0.068 0.000 0.979 23 E CA 1.018 57.393 56.400 -0.042 0.000 0.814 23 E CB -0.231 29.544 29.700 0.125 0.000 0.762 23 E HN 0.881 nan 8.360 nan 0.000 0.460 24 I N -1.865 118.605 120.570 -0.166 0.000 3.956 24 I HA 0.177 4.348 4.170 0.001 0.000 0.333 24 I C 0.474 176.557 176.117 -0.057 0.000 1.302 24 I CA -0.240 60.992 61.300 -0.114 0.000 1.122 24 I CB 0.362 38.243 38.000 -0.198 0.000 1.013 24 I HN -0.154 nan 8.210 nan 0.000 0.405 25 S N -0.369 115.292 115.700 -0.065 0.000 2.651 25 S HA 0.667 5.138 4.470 0.001 0.000 0.279 25 S C -0.369 174.209 174.600 -0.037 0.000 1.148 25 S CA -0.557 57.622 58.200 -0.036 0.000 0.837 25 S CB 2.107 65.286 63.200 -0.036 0.000 1.138 25 S HN 0.104 nan 8.310 nan 0.000 0.478 26 T N 2.864 117.403 114.554 -0.026 0.000 2.848 26 T HA 0.626 4.977 4.350 0.001 0.000 0.285 26 T C -2.957 171.725 174.700 -0.030 0.000 0.995 26 T CA -1.213 60.870 62.100 -0.029 0.000 0.970 26 T CB 1.609 70.463 68.868 -0.024 0.000 0.976 26 T HN 0.425 nan 8.240 nan 0.000 0.441 27 P HA 0.141 nan 4.420 nan 0.000 0.266 27 P C -0.334 176.951 177.300 -0.026 0.000 1.195 27 P CA -0.343 62.737 63.100 -0.034 0.000 0.768 27 P CB 0.455 32.131 31.700 -0.040 0.000 0.838 28 L N 2.601 123.816 121.223 -0.013 0.000 2.416 28 L HA 0.025 4.366 4.340 0.001 0.000 0.272 28 L C 1.934 178.798 176.870 -0.010 0.000 1.161 28 L CA 0.067 54.915 54.840 0.012 0.000 0.845 28 L CB 0.479 42.565 42.059 0.046 0.000 1.119 28 L HN 0.438 nan 8.230 nan 0.000 0.464 29 E N 1.791 121.971 120.200 -0.033 0.000 2.085 29 E HA -0.236 4.115 4.350 0.001 0.000 0.194 29 E C 1.500 177.921 176.600 -0.298 0.000 0.994 29 E CA 1.811 58.103 56.400 -0.180 0.000 0.801 29 E CB 0.112 29.668 29.700 -0.239 0.000 0.743 29 E HN 0.552 nan 8.360 nan 0.000 0.453 30 H N -1.069 118.030 119.070 0.048 0.000 2.539 30 H HA 0.234 4.791 4.556 0.001 0.000 0.269 30 H C 0.083 175.501 175.328 0.150 0.000 0.980 30 H CA 0.423 56.526 56.048 0.092 0.000 1.152 30 H CB 0.603 30.425 29.762 0.100 0.000 1.407 30 H HN 0.158 nan 8.280 nan 0.000 0.564 31 I N 0.989 121.639 120.570 0.132 0.000 2.867 31 I HA 0.138 4.309 4.170 0.001 0.000 0.282 31 I C -0.420 175.697 176.117 0.000 0.000 1.437 31 I CA -0.206 61.135 61.300 0.068 0.000 0.918 31 I CB 1.155 39.155 38.000 0.000 0.000 1.612 31 I HN -0.123 nan 8.210 nan 0.000 0.592 32 S N 3.450 119.148 115.700 -0.004 0.000 2.603 32 S HA 0.516 4.987 4.470 0.001 0.000 0.274 32 S C -1.452 173.134 174.600 -0.023 0.000 1.168 32 S CA -0.431 57.753 58.200 -0.026 0.000 0.963 32 S CB 1.802 64.979 63.200 -0.038 0.000 1.078 32 S HN 0.358 nan 8.310 nan 0.000 0.477 33 Q N 2.414 122.198 119.800 -0.026 0.000 2.304 33 Q HA 0.521 4.862 4.340 0.001 0.000 0.270 33 Q C 0.803 176.788 176.000 -0.025 0.000 1.035 33 Q CA 0.190 55.981 55.803 -0.021 0.000 0.781 33 Q CB 1.411 30.139 28.738 -0.016 0.000 1.261 33 Q HN 1.175 nan 8.270 nan 0.000 0.444 34 G N 2.249 111.035 108.800 -0.023 0.000 2.634 34 G HA2 -0.386 3.575 3.960 0.001 0.000 0.309 34 G HA3 -0.386 3.575 3.960 0.001 0.000 0.309 34 G C 0.423 175.305 174.900 -0.030 0.000 1.265 34 G CA 0.825 45.910 45.100 -0.024 0.000 0.998 34 G HN 0.787 nan 8.290 nan 0.000 0.551 35 T N -2.521 112.014 114.554 -0.032 0.000 3.243 35 T HA 0.554 4.905 4.350 0.001 0.000 0.264 35 T C 0.288 174.962 174.700 -0.044 0.000 1.000 35 T CA 0.909 62.987 62.100 -0.038 0.000 0.901 35 T CB 0.233 69.079 68.868 -0.038 0.000 1.083 35 T HN 0.746 nan 8.240 nan 0.000 0.559 36 T N 2.700 117.229 114.554 -0.042 0.000 2.791 36 T HA 0.661 5.011 4.350 0.001 0.000 0.288 36 T C -0.271 174.400 174.700 -0.049 0.000 0.999 36 T CA -0.608 61.463 62.100 -0.047 0.000 0.952 36 T CB 1.423 70.266 68.868 -0.042 0.000 0.938 36 T HN 0.586 nan 8.240 nan 0.000 0.444 37 S N 1.619 117.286 115.700 -0.055 0.000 2.720 37 S HA 0.772 5.243 4.470 0.001 0.000 0.287 37 S C -0.901 173.661 174.600 -0.063 0.000 1.168 37 S CA -0.867 57.300 58.200 -0.055 0.000 0.832 37 S CB 1.075 64.247 63.200 -0.047 0.000 1.166 37 S HN 0.347 nan 8.310 nan 0.000 0.493 38 V N 2.009 121.886 119.914 -0.062 0.000 2.383 38 V HA 0.616 4.737 4.120 0.001 0.000 0.275 38 V C -0.190 175.880 176.094 -0.040 0.000 1.036 38 V CA -0.144 62.119 62.300 -0.062 0.000 0.889 38 V CB 1.018 32.795 31.823 -0.076 0.000 0.985 38 V HN 0.925 nan 8.190 nan 0.000 0.459 39 S N 3.496 119.175 115.700 -0.035 0.000 2.568 39 S HA 0.691 5.162 4.470 0.001 0.000 0.302 39 S C -0.490 174.103 174.600 -0.012 0.000 1.082 39 S CA -0.579 57.605 58.200 -0.028 0.000 1.009 39 S CB 2.112 65.288 63.200 -0.040 0.000 1.069 39 S HN 0.418 nan 8.310 nan 0.000 0.500 40 V N 2.908 122.816 119.914 -0.010 0.000 2.427 40 V HA 0.368 4.489 4.120 0.001 0.000 0.286 40 V C 0.073 176.175 176.094 0.013 0.000 1.034 40 V CA -0.698 61.600 62.300 -0.002 0.000 0.893 40 V CB 1.131 32.949 31.823 -0.008 0.000 0.982 40 V HN 0.769 nan 8.190 nan 0.000 0.452 41 I N 4.500 125.092 120.570 0.038 0.000 2.741 41 I HA -0.021 4.150 4.170 0.001 0.000 0.288 41 I C 0.875 177.024 176.117 0.053 0.000 1.192 41 I CA 0.485 61.819 61.300 0.056 0.000 1.426 41 I CB -0.012 38.050 38.000 0.103 0.000 1.367 41 I HN 0.709 nan 8.210 nan 0.000 0.563 42 N N 5.096 123.820 118.700 0.040 0.000 2.454 42 N HA -0.033 4.708 4.740 0.001 0.000 0.254 42 N C 0.205 175.757 175.510 0.069 0.000 1.228 42 N CA -0.383 52.698 53.050 0.052 0.000 0.900 42 N CB 0.295 38.800 38.487 0.030 0.000 1.089 42 N HN 0.562 nan 8.380 nan 0.000 0.449 43 H N 1.478 120.579 119.070 0.052 0.000 3.034 43 H HA 0.003 4.560 4.556 0.001 0.000 0.324 43 H C -0.651 174.719 175.328 0.069 0.000 1.015 43 H CA 0.843 56.932 56.048 0.069 0.000 1.429 43 H CB 0.658 30.467 29.762 0.078 0.000 1.429 43 H HN 0.380 nan 8.280 nan 0.000 0.585 44 T N 5.645 119.718 114.554 -0.802 0.000 2.900 44 T HA 0.341 4.692 4.350 0.001 0.000 0.303 44 T C -2.788 171.597 174.700 -0.525 0.000 1.142 44 T CA -1.535 60.262 62.100 -0.504 0.000 1.007 44 T CB 1.615 70.401 68.868 -0.137 0.000 1.156 44 T HN 0.466 nan 8.240 nan 0.000 0.490 45 P HA 0.250 nan 4.420 nan 0.000 0.269 45 P C -2.514 174.817 177.300 0.052 0.000 1.209 45 P CA -1.015 62.075 63.100 -0.017 0.000 0.776 45 P CB -0.024 31.703 31.700 0.046 0.000 0.876 46 P HA 0.009 nan 4.420 nan 0.000 0.268 46 P C 0.734 178.178 177.300 0.241 0.000 1.205 46 P CA 0.770 63.965 63.100 0.160 0.000 0.771 46 P CB 0.478 32.236 31.700 0.096 0.000 0.858 47 G N 1.702 110.731 108.800 0.382 0.000 2.254 47 G HA2 -0.206 3.755 3.960 0.001 0.000 0.225 47 G HA3 -0.206 3.755 3.960 0.001 0.000 0.225 47 G C 0.244 175.319 174.900 0.292 0.000 1.003 47 G CA -0.069 45.264 45.100 0.388 0.000 0.622 47 G HN 0.608 nan 8.290 nan 0.000 0.507 48 S N 0.975 116.798 115.700 0.205 0.000 2.549 48 S HA 0.594 5.065 4.470 0.001 0.000 0.283 48 S C -0.208 174.497 174.600 0.175 0.000 1.320 48 S CA 0.605 58.876 58.200 0.118 0.000 1.058 48 S CB 0.505 63.739 63.200 0.056 0.000 0.882 48 S HN 1.212 nan 8.310 nan 0.000 0.498 49 Y N 0.308 120.657 120.300 0.082 0.000 2.644 49 Y HA 0.825 5.376 4.550 0.001 0.000 0.338 49 Y C -1.155 174.819 175.900 0.124 0.000 1.119 49 Y CA -2.188 55.924 58.100 0.020 0.000 1.060 49 Y CB 0.827 39.242 38.460 -0.075 0.000 1.294 49 Y HN 0.551 nan 8.280 nan 0.000 0.472 50 F N 0.040 120.085 119.950 0.159 0.000 2.588 50 F HA 1.008 5.535 4.527 0.001 0.000 0.314 50 F C -0.759 175.226 175.800 0.307 0.000 1.069 50 F CA -1.733 56.339 58.000 0.120 0.000 0.931 50 F CB 1.376 40.545 39.000 0.282 0.000 1.260 50 F HN 0.812 nan 8.300 nan 0.000 0.465 51 A N 1.725 124.817 122.820 0.454 0.000 2.303 51 A HA 0.763 5.084 4.320 0.001 0.000 0.317 51 A C -1.180 176.641 177.584 0.394 0.000 1.149 51 A CA -0.779 51.440 52.037 0.304 0.000 0.822 51 A CB 1.221 20.345 19.000 0.207 0.000 1.131 51 A HN 0.791 nan 8.150 nan 0.000 0.493 52 V N 3.251 123.331 119.914 0.277 0.000 2.407 52 V HA 0.244 4.365 4.120 0.001 0.000 0.291 52 V C -0.929 175.284 176.094 0.199 0.000 1.018 52 V CA -0.774 61.708 62.300 0.303 0.000 0.842 52 V CB 1.598 33.596 31.823 0.292 0.000 0.996 52 V HN 0.904 nan 8.190 nan 0.000 0.426 53 D N 4.896 125.411 120.400 0.192 0.000 2.277 53 D HA 0.317 4.958 4.640 0.001 0.000 0.249 53 D C -0.140 176.272 176.300 0.186 0.000 1.134 53 D CA -0.217 53.877 54.000 0.156 0.000 0.863 53 D CB 1.882 42.762 40.800 0.133 0.000 1.143 53 D HN 0.189 nan 8.370 nan 0.000 0.458 54 I N 3.614 124.285 120.570 0.170 0.000 2.371 54 I HA 0.199 4.370 4.170 0.001 0.000 0.290 54 I C 0.814 177.061 176.117 0.217 0.000 1.028 54 I CA -0.096 61.352 61.300 0.246 0.000 1.345 54 I CB 0.262 38.312 38.000 0.083 0.000 1.407 54 I HN 0.116 nan 8.210 nan 0.000 0.501 55 R N 2.963 123.652 120.500 0.314 0.000 2.855 55 R HA 0.517 4.858 4.340 0.001 0.000 0.266 55 R C 0.514 176.998 176.300 0.306 0.000 1.034 55 R CA -0.312 55.922 56.100 0.224 0.000 0.944 55 R CB 1.402 31.809 30.300 0.178 0.000 1.219 55 R HN 0.784 nan 8.270 nan 0.000 0.474 56 G N 0.579 109.500 108.800 0.202 0.000 2.153 56 G HA2 -0.268 3.693 3.960 0.001 0.000 0.252 56 G HA3 -0.268 3.693 3.960 0.001 0.000 0.252 56 G C 0.769 175.784 174.900 0.191 0.000 0.994 56 G CA 0.676 45.894 45.100 0.197 0.000 0.698 56 G HN 0.463 nan 8.290 nan 0.000 0.521 57 L N -0.434 120.877 121.223 0.148 0.000 2.083 57 L HA 0.070 4.411 4.340 0.001 0.000 0.209 57 L C 1.257 178.195 176.870 0.113 0.000 1.083 57 L CA 1.423 56.297 54.840 0.056 0.000 0.752 57 L CB -0.095 41.917 42.059 -0.078 0.000 0.899 57 L HN 0.286 nan 8.230 nan 0.000 0.433 58 D N 0.062 120.578 120.400 0.193 0.000 2.392 58 D HA 0.190 4.831 4.640 0.001 0.000 0.228 58 D C -0.303 176.040 176.300 0.071 0.000 1.074 58 D CA -0.473 53.622 54.000 0.158 0.000 0.838 58 D CB 1.302 42.192 40.800 0.150 0.000 1.067 58 D HN -0.282 nan 8.370 nan 0.000 0.511 59 V N 6.249 126.169 119.914 0.011 0.000 2.644 59 V HA -0.212 3.909 4.120 0.001 0.000 0.303 59 V C 0.429 176.519 176.094 -0.006 0.000 1.058 59 V CA 0.525 62.758 62.300 -0.112 0.000 1.228 59 V CB -1.058 30.639 31.823 -0.210 0.000 0.861 59 V HN 0.689 nan 8.190 nan 0.000 0.484 60 Y N 1.912 122.246 120.300 0.056 0.000 4.538 60 Y HA -0.224 4.327 4.550 0.001 0.000 0.225 60 Y C 0.939 176.848 175.900 0.017 0.000 1.074 60 Y CA 0.654 58.777 58.100 0.037 0.000 1.942 60 Y CB -1.898 36.579 38.460 0.028 0.000 1.618 60 Y HN 0.773 nan 8.280 nan 0.000 0.642 61 Q N -0.061 119.823 119.800 0.139 0.000 2.309 61 Q HA 0.781 5.122 4.340 0.001 0.000 0.264 61 Q C 0.281 176.284 176.000 0.004 0.000 1.008 61 Q CA 0.044 55.876 55.803 0.048 0.000 0.853 61 Q CB 1.915 30.646 28.738 -0.011 0.000 1.314 61 Q HN 0.246 nan 8.270 nan 0.000 0.448 62 A N 3.599 126.405 122.820 -0.023 0.000 3.056 62 A HA 0.325 4.646 4.320 0.001 0.000 0.274 62 A C 0.046 177.552 177.584 -0.129 0.000 1.661 62 A CA -0.058 51.950 52.037 -0.049 0.000 1.363 62 A CB -0.135 18.849 19.000 -0.026 0.000 1.139 62 A HN 0.428 nan 8.150 nan 0.000 0.598 63 R N -0.131 120.249 120.500 -0.201 0.000 2.836 63 R HA 0.479 4.820 4.340 0.001 0.000 0.269 63 R C -0.837 175.230 176.300 -0.388 0.000 1.010 63 R CA -1.031 54.820 56.100 -0.415 0.000 0.930 63 R CB 0.799 30.689 30.300 -0.683 0.000 1.218 63 R HN 0.458 nan 8.270 nan 0.000 0.473 64 F N 0.271 120.030 119.950 -0.319 0.000 2.907 64 F HA -0.223 4.304 4.527 0.002 0.000 0.244 64 F C 0.112 175.450 175.800 -0.769 0.000 1.007 64 F CA 0.638 58.149 58.000 -0.815 0.000 0.872 64 F CB -1.408 37.006 39.000 -0.975 0.000 0.767 64 F HN 0.566 nan 8.300 nan 0.000 0.837 65 D N -1.140 119.060 120.400 -0.333 0.000 2.593 65 D HA 0.131 4.771 4.640 0.001 0.000 0.241 65 D C 1.196 177.418 176.300 -0.130 0.000 1.257 65 D CA 0.123 53.995 54.000 -0.213 0.000 0.828 65 D CB -0.081 40.604 40.800 -0.191 0.000 1.049 65 D HN 0.368 nan 8.370 nan 0.000 0.490 66 H N -0.192 119.105 119.070 0.378 0.000 2.542 66 H HA 0.247 4.804 4.556 0.002 0.000 0.283 66 H C -0.171 175.316 175.328 0.264 0.000 1.059 66 H CA -0.340 55.882 56.048 0.290 0.000 1.162 66 H CB 0.711 30.634 29.762 0.268 0.000 1.539 66 H HN 0.093 nan 8.280 nan 0.000 0.543 67 L N 1.356 122.817 121.223 0.397 0.000 2.307 67 L HA 0.424 4.765 4.340 0.001 0.000 0.284 67 L C -0.029 176.918 176.870 0.129 0.000 1.023 67 L CA -0.590 54.382 54.840 0.219 0.000 0.810 67 L CB 1.386 43.534 42.059 0.149 0.000 1.231 67 L HN 0.041 nan 8.230 nan 0.000 0.423 68 R N 5.380 125.948 120.500 0.112 0.000 2.621 68 R HA 0.672 5.013 4.340 0.001 0.000 0.292 68 R C -1.795 174.544 176.300 0.065 0.000 0.969 68 R CA -0.711 55.438 56.100 0.082 0.000 0.887 68 R CB 1.244 31.587 30.300 0.072 0.000 1.180 68 R HN 0.761 nan 8.270 nan 0.000 0.450 69 L N 4.544 125.796 121.223 0.048 0.000 2.343 69 L HA 0.485 4.826 4.340 0.001 0.000 0.275 69 L C -0.164 176.691 176.870 -0.025 0.000 1.056 69 L CA -1.170 53.694 54.840 0.041 0.000 0.804 69 L CB 1.594 43.679 42.059 0.043 0.000 1.203 69 L HN 0.509 nan 8.230 nan 0.000 0.440 70 I N 4.071 124.586 120.570 -0.093 0.000 2.339 70 I HA 0.403 4.574 4.170 0.001 0.000 0.290 70 I C -0.017 175.967 176.117 -0.223 0.000 0.994 70 I CA -0.246 60.909 61.300 -0.242 0.000 1.191 70 I CB 1.486 39.148 38.000 -0.563 0.000 1.343 70 I HN 0.436 nan 8.210 nan 0.000 0.458 71 I N 5.163 125.541 120.570 -0.319 0.000 2.389 71 I HA 0.243 4.414 4.170 0.001 0.000 0.288 71 I C 0.466 176.361 176.117 -0.370 0.000 0.999 71 I CA -0.776 60.244 61.300 -0.467 0.000 1.129 71 I CB 2.038 39.508 38.000 -0.883 0.000 1.288 71 I HN 0.566 nan 8.210 nan 0.000 0.444 72 E N 5.442 125.560 120.200 -0.136 0.000 2.324 72 E HA -0.025 4.326 4.350 0.001 0.000 0.271 72 E C 0.774 177.407 176.600 0.055 0.000 1.028 72 E CA 0.067 56.521 56.400 0.090 0.000 0.890 72 E CB 1.029 30.929 29.700 0.333 0.000 1.004 72 E HN 0.595 nan 8.360 nan 0.000 0.431 73 Q N 3.760 123.646 119.800 0.143 0.000 2.119 73 Q HA -0.175 4.166 4.340 0.001 0.000 0.201 73 Q C 1.133 177.261 176.000 0.213 0.000 0.972 73 Q CA 1.319 57.281 55.803 0.264 0.000 0.847 73 Q CB 0.157 29.098 28.738 0.338 0.000 0.903 73 Q HN 0.600 nan 8.270 nan 0.000 0.433 74 N N 0.861 119.660 118.700 0.166 0.000 2.309 74 N HA -0.110 4.630 4.740 0.001 0.000 0.182 74 N C 0.527 176.129 175.510 0.154 0.000 1.018 74 N CA 1.433 54.567 53.050 0.139 0.000 0.876 74 N CB -0.016 38.542 38.487 0.119 0.000 0.972 74 N HN 0.512 nan 8.380 nan 0.000 0.434 75 N N -0.479 118.297 118.700 0.125 0.000 2.160 75 N HA 0.138 4.879 4.740 0.001 0.000 0.226 75 N C 0.249 175.673 175.510 -0.144 0.000 1.256 75 N CA -0.099 52.982 53.050 0.052 0.000 0.890 75 N CB -0.109 38.261 38.487 -0.195 0.000 1.116 75 N HN -0.018 nan 8.380 nan 0.000 0.517 76 L N -0.799 120.395 121.223 -0.048 0.000 4.367 76 L HA -0.286 4.054 4.340 0.001 0.000 0.424 76 L C -0.793 175.987 176.870 -0.149 0.000 1.152 76 L CA 0.659 55.424 54.840 -0.125 0.000 0.974 76 L CB -1.992 39.943 42.059 -0.206 0.000 2.012 76 L HN 0.170 nan 8.230 nan 0.000 0.922 77 Y N -0.367 119.949 120.300 0.026 0.000 2.336 77 Y HA 0.312 4.863 4.550 0.001 0.000 0.331 77 Y C 0.865 176.644 175.900 -0.201 0.000 1.211 77 Y CA -0.629 57.450 58.100 -0.034 0.000 1.346 77 Y CB 0.612 39.185 38.460 0.188 0.000 1.271 77 Y HN -0.249 nan 8.280 nan 0.000 0.538 78 V N 3.767 123.672 119.914 -0.013 0.000 2.405 78 V HA 0.188 4.309 4.120 0.001 0.000 0.264 78 V C 0.846 176.809 176.094 -0.217 0.000 1.048 78 V CA 0.123 62.381 62.300 -0.070 0.000 0.966 78 V CB 0.343 32.213 31.823 0.078 0.000 1.015 78 V HN 1.029 nan 8.190 nan 0.000 0.477 79 A N 4.135 126.676 122.820 -0.464 0.000 2.123 79 A HA 0.591 4.912 4.320 0.001 0.000 0.214 79 A C 1.136 178.676 177.584 -0.073 0.000 1.152 79 A CA 0.986 52.514 52.037 -0.847 0.000 0.728 79 A CB -0.096 18.481 19.000 -0.706 0.000 0.814 79 A HN 1.265 nan 8.150 nan 0.000 0.464 80 G N -1.864 106.984 108.800 0.079 0.000 2.327 80 G HA2 0.457 4.418 3.960 0.001 0.000 0.291 80 G HA3 0.457 4.418 3.960 0.001 0.000 0.291 80 G C -0.998 174.052 174.900 0.250 0.000 1.290 80 G CA -0.315 44.774 45.100 -0.018 0.000 0.857 80 G HN 0.953 nan 8.290 nan 0.000 0.520 81 F N -1.450 118.577 119.950 0.129 0.000 2.599 81 F HA 0.867 5.395 4.527 0.002 0.000 0.311 81 F C -0.718 175.226 175.800 0.239 0.000 1.076 81 F CA -1.601 56.462 58.000 0.104 0.000 0.937 81 F CB 1.871 40.869 39.000 -0.002 0.000 1.282 81 F HN 0.426 nan 8.300 nan 0.000 0.460 82 V N 2.195 122.267 119.914 0.263 0.000 2.495 82 V HA 0.366 4.486 4.120 0.001 0.000 0.298 82 V C -0.746 175.495 176.094 0.245 0.000 1.031 82 V CA -0.758 61.642 62.300 0.167 0.000 0.871 82 V CB 1.616 33.441 31.823 0.003 0.000 0.988 82 V HN 0.837 nan 8.190 nan 0.000 0.432 83 N N 2.824 121.677 118.700 0.255 0.000 2.420 83 N HA 0.091 4.832 4.740 0.001 0.000 0.249 83 N C 1.106 176.698 175.510 0.138 0.000 1.033 83 N CA 0.239 53.431 53.050 0.237 0.000 0.944 83 N CB 1.849 40.504 38.487 0.281 0.000 1.113 83 N HN 0.839 nan 8.380 nan 0.000 0.502 84 T N 0.563 115.210 114.554 0.155 0.000 3.085 84 T HA 0.088 4.439 4.350 0.001 0.000 0.263 84 T C 1.547 176.257 174.700 0.016 0.000 1.127 84 T CA 0.651 62.814 62.100 0.105 0.000 1.103 84 T CB 0.102 69.071 68.868 0.168 0.000 0.921 84 T HN 0.371 nan 8.240 nan 0.000 0.510 85 A N 2.321 125.090 122.820 -0.085 0.000 1.898 85 A HA 0.076 4.397 4.320 0.001 0.000 0.214 85 A C 2.583 180.105 177.584 -0.103 0.000 1.183 85 A CA 1.587 53.464 52.037 -0.267 0.000 0.622 85 A CB -1.010 17.701 19.000 -0.482 0.000 0.824 85 A HN 0.660 nan 8.150 nan 0.000 0.444 86 T N -4.166 110.368 114.554 -0.034 0.000 3.107 86 T HA 0.114 4.465 4.350 0.001 0.000 0.249 86 T C 0.625 175.315 174.700 -0.017 0.000 1.096 86 T CA 0.589 62.681 62.100 -0.013 0.000 1.012 86 T CB -0.377 68.505 68.868 0.024 0.000 0.977 86 T HN 0.428 nan 8.240 nan 0.000 0.527 87 N N 0.981 119.675 118.700 -0.009 0.000 2.738 87 N HA -0.143 4.598 4.740 0.001 0.000 0.249 87 N C -1.226 174.254 175.510 -0.049 0.000 1.047 87 N CA 1.027 54.065 53.050 -0.019 0.000 0.707 87 N CB -1.649 36.823 38.487 -0.024 0.000 0.937 87 N HN 0.598 nan 8.380 nan 0.000 0.545 88 T N 1.366 115.884 114.554 -0.060 0.000 2.812 88 T HA 0.396 4.747 4.350 0.001 0.000 0.282 88 T C -0.817 173.742 174.700 -0.235 0.000 0.990 88 T CA -0.519 61.455 62.100 -0.210 0.000 0.960 88 T CB 0.864 69.548 68.868 -0.307 0.000 0.948 88 T HN 0.230 nan 8.240 nan 0.000 0.438 89 F N 4.399 124.060 119.950 -0.482 0.000 2.361 89 F HA 0.518 5.046 4.527 0.001 0.000 0.364 89 F C -1.394 173.994 175.800 -0.687 0.000 1.120 89 F CA -2.347 55.374 58.000 -0.466 0.000 1.102 89 F CB 0.061 38.861 39.000 -0.332 0.000 1.183 89 F HN 0.499 nan 8.300 nan 0.000 0.476 90 Y N 6.140 126.109 120.300 -0.552 0.000 2.425 90 Y HA 0.397 4.948 4.550 0.001 0.000 0.347 90 Y C 0.498 175.715 175.900 -1.139 0.000 0.976 90 Y CA -0.234 57.337 58.100 -0.882 0.000 1.190 90 Y CB 0.611 38.337 38.460 -1.223 0.000 1.136 90 Y HN 0.520 nan 8.280 nan 0.000 0.517 91 R N 3.419 123.300 120.500 -1.031 0.000 2.445 91 R HA 0.465 4.806 4.340 0.001 0.000 0.308 91 R C -1.133 174.875 176.300 -0.485 0.000 0.961 91 R CA -0.739 54.762 56.100 -0.998 0.000 0.862 91 R CB 0.714 30.291 30.300 -1.205 0.000 1.144 91 R HN 0.444 nan 8.270 nan 0.000 0.447 92 F N 1.254 121.145 119.950 -0.098 0.000 2.496 92 F HA -0.034 4.494 4.527 0.002 0.000 0.344 92 F C 1.958 177.812 175.800 0.090 0.000 1.155 92 F CA 0.609 58.646 58.000 0.063 0.000 1.302 92 F CB 1.082 40.200 39.000 0.198 0.000 1.159 92 F HN 0.695 nan 8.300 nan 0.000 0.595 93 S N -0.363 115.511 115.700 0.290 0.000 2.442 93 S HA -0.175 4.296 4.470 0.001 0.000 0.236 93 S C 0.974 175.636 174.600 0.103 0.000 1.007 93 S CA 1.138 59.421 58.200 0.139 0.000 0.965 93 S CB -0.572 62.689 63.200 0.101 0.000 0.773 93 S HN 0.712 nan 8.310 nan 0.000 0.504 94 D N -0.266 120.202 120.400 0.114 0.000 2.325 94 D HA 0.100 4.741 4.640 0.001 0.000 0.225 94 D C -0.080 176.019 176.300 -0.335 0.000 1.096 94 D CA -0.243 53.688 54.000 -0.116 0.000 0.844 94 D CB -0.581 40.068 40.800 -0.251 0.000 0.925 94 D HN 0.514 nan 8.370 nan 0.000 0.513 95 F N 0.922 120.940 119.950 0.113 0.000 2.835 95 F HA 0.142 4.670 4.527 0.001 0.000 0.342 95 F C 1.729 177.466 175.800 -0.104 0.000 1.202 95 F CA -0.468 57.522 58.000 -0.016 0.000 1.240 95 F CB 0.523 39.513 39.000 -0.015 0.000 1.005 95 F HN -0.135 nan 8.300 nan 0.000 0.507 96 T N -3.359 111.263 114.554 0.113 0.000 2.977 96 T HA -0.230 4.121 4.350 0.001 0.000 0.271 96 T C 1.788 176.549 174.700 0.102 0.000 1.105 96 T CA 1.630 63.773 62.100 0.072 0.000 1.116 96 T CB -0.605 68.301 68.868 0.063 0.000 0.878 96 T HN 0.530 nan 8.240 nan 0.000 0.509 97 H N 0.381 119.511 119.070 0.100 0.000 2.556 97 H HA 0.264 4.821 4.556 0.001 0.000 0.268 97 H C 0.349 175.783 175.328 0.176 0.000 0.996 97 H CA -0.339 55.777 56.048 0.114 0.000 1.157 97 H CB -0.328 29.489 29.762 0.093 0.000 1.355 97 H HN 0.336 nan 8.280 nan 0.000 0.597 98 I N 2.264 122.752 120.570 -0.137 0.000 2.312 98 I HA 0.196 4.367 4.170 0.001 0.000 0.290 98 I C -0.150 176.025 176.117 0.096 0.000 1.008 98 I CA -0.266 61.035 61.300 0.001 0.000 1.226 98 I CB 1.520 39.523 38.000 0.006 0.000 1.371 98 I HN 0.025 nan 8.210 nan 0.000 0.468 99 S N 5.469 121.234 115.700 0.109 0.000 2.478 99 S HA 0.550 5.021 4.470 0.001 0.000 0.312 99 S C -0.212 174.413 174.600 0.040 0.000 1.094 99 S CA -0.544 57.717 58.200 0.102 0.000 1.081 99 S CB 2.261 65.523 63.200 0.103 0.000 1.007 99 S HN 0.304 nan 8.310 nan 0.000 0.475 100 V N 6.268 126.154 119.914 -0.046 0.000 2.347 100 V HA 0.410 4.531 4.120 0.001 0.000 0.280 100 V C -1.861 174.220 176.094 -0.022 0.000 1.021 100 V CA -1.805 60.389 62.300 -0.178 0.000 0.847 100 V CB 1.160 32.615 31.823 -0.614 0.000 0.990 100 V HN 0.688 nan 8.190 nan 0.000 0.444 101 P HA 0.292 nan 4.420 nan 0.000 0.274 101 P C 0.775 178.078 177.300 0.005 0.000 1.231 101 P CA 0.659 63.776 63.100 0.029 0.000 0.790 101 P CB 1.318 33.045 31.700 0.044 0.000 0.951 102 G N 0.128 108.929 108.800 0.001 0.000 2.179 102 G HA2 -0.160 3.801 3.960 0.001 0.000 0.260 102 G HA3 -0.160 3.801 3.960 0.001 0.000 0.260 102 G C -0.003 174.887 174.900 -0.017 0.000 0.977 102 G CA 0.237 45.333 45.100 -0.007 0.000 0.641 102 G HN 0.824 nan 8.290 nan 0.000 0.533 103 V N -3.549 116.352 119.914 -0.021 0.000 3.126 103 V HA 0.927 5.048 4.120 0.001 0.000 0.314 103 V C 0.251 176.326 176.094 -0.032 0.000 1.138 103 V CA -0.344 61.937 62.300 -0.030 0.000 1.034 103 V CB 1.768 33.569 31.823 -0.036 0.000 1.075 103 V HN 0.326 nan 8.190 nan 0.000 0.442 104 T N 1.964 116.481 114.554 -0.062 0.000 2.780 104 T HA 0.442 4.793 4.350 0.001 0.000 0.294 104 T C 0.079 174.701 174.700 -0.130 0.000 0.949 104 T CA 0.190 62.235 62.100 -0.091 0.000 1.074 104 T CB 0.594 69.392 68.868 -0.116 0.000 0.910 104 T HN 0.932 nan 8.240 nan 0.000 0.501 105 T N 3.564 118.047 114.554 -0.119 0.000 2.767 105 T HA 0.396 4.747 4.350 0.001 0.000 0.288 105 T C -0.022 174.504 174.700 -0.289 0.000 0.963 105 T CA -0.454 61.529 62.100 -0.194 0.000 1.019 105 T CB 0.781 69.580 68.868 -0.115 0.000 0.923 105 T HN 0.286 nan 8.240 nan 0.000 0.468 106 V N 4.048 123.691 119.914 -0.451 0.000 2.328 106 V HA 0.273 4.394 4.120 0.001 0.000 0.278 106 V C 0.273 176.167 176.094 -0.333 0.000 1.021 106 V CA -0.661 61.425 62.300 -0.355 0.000 0.838 106 V CB 1.391 32.960 31.823 -0.423 0.000 0.999 106 V HN 0.942 nan 8.190 nan 0.000 0.447 107 S N 7.114 122.683 115.700 -0.219 0.000 2.474 107 S HA 0.507 4.978 4.470 0.001 0.000 0.276 107 S C 0.061 174.605 174.600 -0.093 0.000 1.227 107 S CA -0.357 57.734 58.200 -0.182 0.000 1.050 107 S CB 0.443 63.574 63.200 -0.115 0.000 0.939 107 S HN 0.601 nan 8.310 nan 0.000 0.490 108 M N 2.086 121.637 119.600 -0.082 0.000 2.359 108 M HA 0.196 4.677 4.480 0.001 0.000 0.322 108 M C 1.725 178.057 176.300 0.054 0.000 1.166 108 M CA -0.445 54.863 55.300 0.014 0.000 1.067 108 M CB 0.895 33.502 32.600 0.012 0.000 1.523 108 M HN 0.753 nan 8.290 nan 0.000 0.467 109 T N -2.997 111.605 114.554 0.079 0.000 3.043 109 T HA 0.032 4.383 4.350 0.001 0.000 0.263 109 T C 0.716 175.481 174.700 0.108 0.000 1.094 109 T CA 0.348 62.494 62.100 0.076 0.000 1.127 109 T CB -0.419 68.489 68.868 0.067 0.000 0.905 109 T HN 0.650 nan 8.240 nan 0.000 0.490 110 T N 4.300 118.950 114.554 0.160 0.000 2.832 110 T HA 0.312 4.662 4.350 0.001 0.000 0.296 110 T C 0.043 174.925 174.700 0.305 0.000 0.968 110 T CA -0.741 61.486 62.100 0.210 0.000 1.107 110 T CB 0.902 69.931 68.868 0.269 0.000 0.916 110 T HN 0.533 nan 8.240 nan 0.000 0.517 111 D N 1.177 121.668 120.400 0.152 0.000 2.387 111 D HA 0.107 4.748 4.640 0.001 0.000 0.251 111 D C 1.065 177.226 176.300 -0.232 0.000 1.141 111 D CA -0.623 53.422 54.000 0.074 0.000 0.987 111 D CB 1.060 41.853 40.800 -0.013 0.000 1.116 111 D HN 0.476 nan 8.370 nan 0.000 0.491 112 S N -0.691 114.734 115.700 -0.457 0.000 2.562 112 S HA -0.034 4.437 4.470 0.001 0.000 0.221 112 S C 0.999 175.207 174.600 -0.653 0.000 0.975 112 S CA -0.052 57.512 58.200 -1.060 0.000 0.918 112 S CB -0.653 62.248 63.200 -0.497 0.000 0.772 112 S HN 0.598 nan 8.310 nan 0.000 0.531 113 S N 0.624 116.093 115.700 -0.386 0.000 2.573 113 S HA 0.208 4.678 4.470 0.001 0.000 0.277 113 S C 0.622 175.110 174.600 -0.187 0.000 1.346 113 S CA -0.484 57.535 58.200 -0.301 0.000 1.034 113 S CB -0.094 63.012 63.200 -0.158 0.000 0.879 113 S HN 0.280 nan 8.310 nan 0.000 0.528 114 Y N 1.989 122.228 120.300 -0.101 0.000 2.274 114 Y HA -0.045 4.506 4.550 0.002 0.000 0.290 114 Y C 2.966 178.837 175.900 -0.049 0.000 1.145 114 Y CA 1.375 59.438 58.100 -0.062 0.000 1.203 114 Y CB -1.513 36.933 38.460 -0.023 0.000 0.984 114 Y HN 0.754 nan 8.280 nan 0.000 0.533 115 T N -0.855 113.771 114.554 0.121 0.000 2.652 115 T HA -0.203 4.147 4.350 0.001 0.000 0.267 115 T C 1.962 176.684 174.700 0.036 0.000 1.039 115 T CA 2.207 64.344 62.100 0.062 0.000 1.153 115 T CB -0.603 68.287 68.868 0.036 0.000 0.863 115 T HN 0.354 nan 8.240 nan 0.000 0.428 116 T N 2.298 116.858 114.554 0.009 0.000 2.737 116 T HA 0.059 4.410 4.350 0.001 0.000 0.265 116 T C 2.037 176.748 174.700 0.018 0.000 1.038 116 T CA 0.892 62.995 62.100 0.004 0.000 1.144 116 T CB -0.482 68.374 68.868 -0.020 0.000 0.866 116 T HN 0.228 nan 8.240 nan 0.000 0.434 117 L N 0.758 121.990 121.223 0.015 0.000 2.046 117 L HA -0.153 4.188 4.340 0.001 0.000 0.208 117 L C 2.906 179.804 176.870 0.046 0.000 1.077 117 L CA 1.398 56.261 54.840 0.038 0.000 0.747 117 L CB -0.605 41.487 42.059 0.055 0.000 0.896 117 L HN 0.318 nan 8.230 nan 0.000 0.432 118 Q N -0.501 119.332 119.800 0.054 0.000 2.124 118 Q HA -0.237 4.104 4.340 0.001 0.000 0.202 118 Q C 2.302 178.311 176.000 0.016 0.000 0.977 118 Q CA 1.417 57.235 55.803 0.025 0.000 0.850 118 Q CB -0.138 28.609 28.738 0.015 0.000 0.901 118 Q HN 0.394 nan 8.270 nan 0.000 0.429 119 R N 0.345 120.858 120.500 0.021 0.000 2.070 119 R HA -0.133 4.208 4.340 0.001 0.000 0.233 119 R C 2.109 178.420 176.300 0.018 0.000 1.137 119 R CA 1.436 57.546 56.100 0.017 0.000 0.945 119 R CB -0.181 30.130 30.300 0.019 0.000 0.845 119 R HN 0.075 nan 8.270 nan 0.000 0.430 120 V N 1.109 121.038 119.914 0.025 0.000 2.407 120 V HA -0.170 3.951 4.120 0.001 0.000 0.248 120 V C 2.379 178.485 176.094 0.019 0.000 1.055 120 V CA 1.868 64.185 62.300 0.029 0.000 1.049 120 V CB -0.619 31.230 31.823 0.042 0.000 0.662 120 V HN 0.572 nan 8.190 nan 0.000 0.455 121 A N -0.448 122.381 122.820 0.014 0.000 2.119 121 A HA 0.392 4.713 4.320 0.001 0.000 0.216 121 A C 1.665 179.247 177.584 -0.003 0.000 1.152 121 A CA 0.910 52.949 52.037 0.002 0.000 0.708 121 A CB -0.548 18.451 19.000 -0.001 0.000 0.805 121 A HN 1.415 nan 8.150 nan 0.000 0.460 122 A N -2.038 120.782 122.820 0.000 0.000 2.610 122 A HA -0.026 4.295 4.320 0.001 0.000 0.299 122 A C -0.071 177.505 177.584 -0.013 0.000 1.487 122 A CA 1.191 53.225 52.037 -0.004 0.000 0.743 122 A CB -2.124 16.875 19.000 -0.003 0.000 1.070 122 A HN 1.651 nan 8.150 nan 0.000 0.439 123 L N -0.766 120.448 121.223 -0.016 0.000 2.580 123 L HA 0.589 4.930 4.340 0.001 0.000 0.266 123 L C -0.389 176.459 176.870 -0.036 0.000 0.955 123 L CA -0.215 54.608 54.840 -0.028 0.000 0.886 123 L CB 1.620 43.661 42.059 -0.031 0.000 1.263 123 L HN 0.355 nan 8.230 nan 0.000 0.406 124 E N 3.838 124.011 120.200 -0.045 0.000 2.301 124 E HA 0.344 4.695 4.350 0.001 0.000 0.275 124 E C 0.264 176.813 176.600 -0.085 0.000 1.030 124 E CA -0.477 55.887 56.400 -0.059 0.000 0.852 124 E CB 1.319 30.987 29.700 -0.053 0.000 1.060 124 E HN 0.535 nan 8.360 nan 0.000 0.401 125 R N 0.945 121.371 120.500 -0.122 0.000 2.115 125 R HA -0.032 4.309 4.340 0.001 0.000 0.230 125 R C 0.908 177.130 176.300 -0.130 0.000 1.111 125 R CA 0.398 56.406 56.100 -0.154 0.000 0.976 125 R CB 0.014 30.154 30.300 -0.266 0.000 0.870 125 R HN 0.237 nan 8.270 nan 0.000 0.445 126 S N -0.191 115.440 115.700 -0.114 0.000 2.465 126 S HA 0.277 4.748 4.470 0.001 0.000 0.280 126 S C 0.891 175.432 174.600 -0.099 0.000 1.232 126 S CA 0.635 58.774 58.200 -0.103 0.000 1.066 126 S CB 0.620 63.771 63.200 -0.081 0.000 0.929 126 S HN 0.607 nan 8.310 nan 0.000 0.494 127 G N 4.460 113.188 108.800 -0.121 0.000 2.175 127 G HA2 -0.257 3.704 3.960 0.001 0.000 0.244 127 G HA3 -0.257 3.704 3.960 0.001 0.000 0.244 127 G C 0.162 174.990 174.900 -0.121 0.000 0.982 127 G CA 0.205 45.235 45.100 -0.117 0.000 0.641 127 G HN 0.754 nan 8.290 nan 0.000 0.527 128 M N 1.596 121.123 119.600 -0.122 0.000 2.238 128 M HA 0.421 4.902 4.480 0.001 0.000 0.350 128 M C 0.387 176.619 176.300 -0.114 0.000 1.321 128 M CA 0.358 55.598 55.300 -0.099 0.000 1.097 128 M CB 0.311 32.861 32.600 -0.083 0.000 1.713 128 M HN 0.323 nan 8.290 nan 0.000 0.455 129 Q N 5.377 125.134 119.800 -0.072 0.000 2.230 129 Q HA 0.674 5.015 4.340 0.001 0.000 0.253 129 Q C -1.208 174.807 176.000 0.025 0.000 0.919 129 Q CA -0.466 55.312 55.803 -0.043 0.000 0.908 129 Q CB 2.096 30.815 28.738 -0.032 0.000 1.245 129 Q HN 0.717 nan 8.270 nan 0.000 0.437 130 I N 1.190 121.846 120.570 0.142 0.000 2.569 130 I HA 0.383 4.554 4.170 0.001 0.000 0.290 130 I C -0.509 175.751 176.117 0.238 0.000 1.088 130 I CA -0.553 60.842 61.300 0.159 0.000 1.047 130 I CB 2.131 40.251 38.000 0.200 0.000 1.237 130 I HN 0.682 nan 8.210 nan 0.000 0.421 131 S N 4.619 120.393 115.700 0.125 0.000 2.697 131 S HA 0.517 4.988 4.470 0.001 0.000 0.289 131 S C 0.558 175.193 174.600 0.058 0.000 1.149 131 S CA -0.918 57.351 58.200 0.114 0.000 0.850 131 S CB 2.424 65.671 63.200 0.079 0.000 1.151 131 S HN 0.751 nan 8.310 nan 0.000 0.491 132 R N -0.011 120.510 120.500 0.035 0.000 2.091 132 R HA -0.203 4.138 4.340 0.001 0.000 0.238 132 R C 2.159 178.428 176.300 -0.053 0.000 1.136 132 R CA 2.264 58.356 56.100 -0.014 0.000 0.959 132 R CB -0.928 29.371 30.300 -0.002 0.000 0.856 132 R HN 0.906 nan 8.270 nan 0.000 0.437 133 H N 0.159 119.187 119.070 -0.071 0.000 2.352 133 H HA -0.079 4.478 4.556 0.001 0.000 0.299 133 H C 2.013 177.273 175.328 -0.113 0.000 1.097 133 H CA 2.430 58.428 56.048 -0.082 0.000 1.311 133 H CB -0.146 29.585 29.762 -0.052 0.000 1.377 133 H HN 0.353 nan 8.280 nan 0.000 0.504 134 S N -0.432 115.166 115.700 -0.170 0.000 2.481 134 S HA -0.044 4.427 4.470 0.001 0.000 0.231 134 S C 2.167 176.572 174.600 -0.325 0.000 0.996 134 S CA 0.827 58.880 58.200 -0.245 0.000 0.942 134 S CB -0.321 62.807 63.200 -0.119 0.000 0.768 134 S HN 0.423 nan 8.310 nan 0.000 0.520 135 L N 0.839 121.848 121.223 -0.357 0.000 2.156 135 L HA 0.027 4.368 4.340 0.001 0.000 0.208 135 L C 2.548 179.215 176.870 -0.338 0.000 1.095 135 L CA 0.589 55.112 54.840 -0.529 0.000 0.770 135 L CB -0.520 41.160 42.059 -0.630 0.000 0.914 135 L HN 0.240 nan 8.230 nan 0.000 0.439 136 V N -0.827 118.869 119.914 -0.363 0.000 2.358 136 V HA -0.256 3.865 4.120 0.001 0.000 0.246 136 V C 2.566 178.451 176.094 -0.349 0.000 1.047 136 V CA 1.975 63.998 62.300 -0.462 0.000 1.035 136 V CB -0.273 31.198 31.823 -0.587 0.000 0.658 136 V HN 0.374 nan 8.190 nan 0.000 0.452 137 S N 0.030 115.500 115.700 -0.382 0.000 2.368 137 S HA -0.198 4.273 4.470 0.001 0.000 0.225 137 S C 2.225 176.728 174.600 -0.162 0.000 1.030 137 S CA 1.749 59.783 58.200 -0.277 0.000 0.999 137 S CB -0.314 62.703 63.200 -0.305 0.000 0.844 137 S HN 0.606 nan 8.310 nan 0.000 0.459 138 S N 0.406 116.010 115.700 -0.161 0.000 2.368 138 S HA -0.114 4.357 4.470 0.001 0.000 0.225 138 S C 1.631 176.282 174.600 0.084 0.000 1.030 138 S CA 1.276 59.431 58.200 -0.074 0.000 0.999 138 S CB -0.462 62.612 63.200 -0.211 0.000 0.844 138 S HN 0.672 nan 8.310 nan 0.000 0.459 139 Y N 2.365 122.694 120.300 0.049 0.000 2.145 139 Y HA -0.091 4.460 4.550 0.001 0.000 0.286 139 Y C 1.858 177.728 175.900 -0.050 0.000 1.145 139 Y CA 1.325 59.442 58.100 0.029 0.000 1.148 139 Y CB -0.492 37.934 38.460 -0.057 0.000 0.981 139 Y HN 0.127 nan 8.280 nan 0.000 0.507 140 L N -0.055 121.111 121.223 -0.094 0.000 2.083 140 L HA -0.226 4.115 4.340 0.001 0.000 0.209 140 L C 2.826 179.610 176.870 -0.143 0.000 1.083 140 L CA 1.156 55.921 54.840 -0.126 0.000 0.752 140 L CB -1.082 40.961 42.059 -0.026 0.000 0.899 140 L HN 0.384 nan 8.230 nan 0.000 0.433 141 A N 0.272 123.020 122.820 -0.120 0.000 1.902 141 A HA -0.168 4.153 4.320 0.001 0.000 0.217 141 A C 2.241 179.749 177.584 -0.126 0.000 1.181 141 A CA 1.470 53.450 52.037 -0.096 0.000 0.623 141 A CB -0.686 18.257 19.000 -0.096 0.000 0.818 141 A HN 0.370 nan 8.150 nan 0.000 0.443 142 L N -1.097 119.981 121.223 -0.241 0.000 2.141 142 L HA -0.148 4.193 4.340 0.001 0.000 0.209 142 L C 2.584 179.370 176.870 -0.139 0.000 1.094 142 L CA 0.761 55.409 54.840 -0.320 0.000 0.763 142 L CB -0.419 41.294 42.059 -0.577 0.000 0.908 142 L HN 0.326 nan 8.230 nan 0.000 0.437 143 M N -0.750 118.696 119.600 -0.257 0.000 2.319 143 M HA -0.106 4.375 4.480 0.001 0.000 0.265 143 M C 1.842 178.123 176.300 -0.032 0.000 1.068 143 M CA 1.396 56.602 55.300 -0.156 0.000 1.118 143 M CB -0.728 31.696 32.600 -0.293 0.000 1.395 143 M HN 0.262 nan 8.290 nan 0.000 0.435 144 E N -0.830 119.351 120.200 -0.031 0.000 2.371 144 E HA -0.007 4.343 4.350 0.001 0.000 0.194 144 E C 0.199 176.803 176.600 0.007 0.000 1.012 144 E CA -0.267 56.132 56.400 -0.003 0.000 0.860 144 E CB 0.134 29.832 29.700 -0.002 0.000 0.811 144 E HN 0.225 nan 8.360 nan 0.000 0.502 145 F N 2.234 122.105 119.950 -0.133 0.000 2.563 145 F HA 0.028 4.556 4.527 0.002 0.000 0.363 145 F C 0.153 175.803 175.800 -0.250 0.000 1.123 145 F CA -0.128 57.760 58.000 -0.186 0.000 1.307 145 F CB 0.579 39.448 39.000 -0.219 0.000 1.115 145 F HN -0.226 nan 8.300 nan 0.000 0.592 146 S N 3.618 118.587 115.700 -1.218 0.000 2.550 146 S HA 0.886 5.357 4.470 0.001 0.000 0.270 146 S C -0.577 173.343 174.600 -1.134 0.000 1.145 146 S CA -0.291 57.414 58.200 -0.824 0.000 0.852 146 S CB 1.266 64.279 63.200 -0.311 0.000 1.119 146 S HN 1.878 nan 8.310 nan 0.000 0.465 147 G N 1.443 109.896 108.800 -0.578 0.000 2.406 147 G HA2 0.083 4.044 3.960 0.001 0.000 0.680 147 G HA3 0.083 4.044 3.960 0.001 0.000 0.680 147 G C -0.717 174.137 174.900 -0.078 0.000 1.338 147 G CA -0.605 44.269 45.100 -0.377 0.000 0.941 147 G HN 0.715 nan 8.290 nan 0.000 0.633 148 N N -0.767 117.954 118.700 0.036 0.000 2.236 148 N HA 0.318 5.059 4.740 0.001 0.000 0.196 148 N C 0.024 175.632 175.510 0.164 0.000 1.114 148 N CA 0.759 53.873 53.050 0.106 0.000 0.859 148 N CB 0.967 39.475 38.487 0.035 0.000 0.982 148 N HN 0.563 nan 8.380 nan 0.000 0.493 149 T N 0.967 115.657 114.554 0.227 0.000 2.881 149 T HA 0.301 4.652 4.350 0.001 0.000 0.291 149 T C -0.174 174.752 174.700 0.377 0.000 0.990 149 T CA -0.709 61.530 62.100 0.231 0.000 0.976 149 T CB 1.363 70.312 68.868 0.135 0.000 0.970 149 T HN -0.104 nan 8.240 nan 0.000 0.438 150 M N 3.435 123.185 119.600 0.249 0.000 2.252 150 M HA 0.188 4.669 4.480 0.001 0.000 0.333 150 M C 1.149 177.544 176.300 0.159 0.000 1.111 150 M CA 0.179 55.532 55.300 0.087 0.000 1.140 150 M CB -0.018 32.591 32.600 0.016 0.000 1.538 150 M HN 0.804 nan 8.290 nan 0.000 0.448 151 T N -0.646 113.996 114.554 0.147 0.000 2.923 151 T HA 0.427 4.778 4.350 0.001 0.000 0.281 151 T C 1.114 175.839 174.700 0.040 0.000 0.995 151 T CA -0.910 61.267 62.100 0.128 0.000 0.985 151 T CB 1.901 70.879 68.868 0.183 0.000 1.114 151 T HN 0.739 nan 8.240 nan 0.000 0.548 152 R N 0.168 120.689 120.500 0.035 0.000 2.080 152 R HA -0.145 4.196 4.340 0.001 0.000 0.236 152 R C 1.318 177.610 176.300 -0.012 0.000 1.137 152 R CA 2.098 58.205 56.100 0.011 0.000 0.943 152 R CB -0.625 29.682 30.300 0.011 0.000 0.846 152 R HN 0.691 nan 8.270 nan 0.000 0.431 153 D N 0.140 120.533 120.400 -0.010 0.000 2.178 153 D HA -0.094 4.547 4.640 0.001 0.000 0.202 153 D C 1.651 177.902 176.300 -0.081 0.000 0.974 153 D CA 1.343 55.321 54.000 -0.036 0.000 0.841 153 D CB -0.151 40.635 40.800 -0.022 0.000 0.953 153 D HN 0.410 nan 8.370 nan 0.000 0.478 154 A N 0.326 123.079 122.820 -0.111 0.000 1.929 154 A HA -0.093 4.228 4.320 0.001 0.000 0.216 154 A C 2.403 179.855 177.584 -0.219 0.000 1.176 154 A CA 1.367 53.243 52.037 -0.270 0.000 0.628 154 A CB -0.336 18.337 19.000 -0.546 0.000 0.816 154 A HN 0.127 nan 8.150 nan 0.000 0.444 155 S N -0.415 115.217 115.700 -0.114 0.000 2.383 155 S HA -0.115 4.356 4.470 0.001 0.000 0.227 155 S C 2.054 176.639 174.600 -0.027 0.000 1.026 155 S CA 1.240 59.421 58.200 -0.032 0.000 0.981 155 S CB -0.261 62.943 63.200 0.006 0.000 0.818 155 S HN 0.604 nan 8.310 nan 0.000 0.472 156 R N 1.213 121.686 120.500 -0.046 0.000 2.081 156 R HA 0.010 4.351 4.340 0.001 0.000 0.235 156 R C 2.578 178.837 176.300 -0.069 0.000 1.131 156 R CA 1.227 57.297 56.100 -0.049 0.000 0.960 156 R CB -0.475 29.791 30.300 -0.056 0.000 0.856 156 R HN 0.397 nan 8.270 nan 0.000 0.436 157 A N 0.579 123.346 122.820 -0.089 0.000 1.902 157 A HA -0.118 4.203 4.320 0.001 0.000 0.217 157 A C 2.327 179.919 177.584 0.013 0.000 1.181 157 A CA 1.394 53.387 52.037 -0.074 0.000 0.623 157 A CB -0.530 18.409 19.000 -0.102 0.000 0.818 157 A HN 0.123 nan 8.150 nan 0.000 0.443 158 V N 0.050 119.952 119.914 -0.020 0.000 2.358 158 V HA -0.233 3.888 4.120 0.001 0.000 0.246 158 V C 2.554 178.717 176.094 0.117 0.000 1.047 158 V CA 1.820 64.166 62.300 0.076 0.000 1.035 158 V CB -0.717 31.184 31.823 0.130 0.000 0.658 158 V HN 0.563 nan 8.190 nan 0.000 0.452 159 L N -0.608 120.660 121.223 0.075 0.000 2.042 159 L HA -0.204 4.137 4.340 0.001 0.000 0.210 159 L C 2.798 179.686 176.870 0.031 0.000 1.076 159 L CA 1.747 56.644 54.840 0.095 0.000 0.749 159 L CB -0.547 41.534 42.059 0.037 0.000 0.893 159 L HN 0.256 nan 8.230 nan 0.000 0.432 160 R N -1.079 119.380 120.500 -0.069 0.000 2.062 160 R HA -0.111 4.230 4.340 0.001 0.000 0.229 160 R C 2.303 178.446 176.300 -0.262 0.000 1.128 160 R CA 1.286 57.259 56.100 -0.210 0.000 0.960 160 R CB -0.388 29.701 30.300 -0.353 0.000 0.855 160 R HN 0.169 nan 8.270 nan 0.000 0.432 161 F N 0.448 120.341 119.950 -0.095 0.000 2.186 161 F HA -0.147 4.381 4.527 0.002 0.000 0.299 161 F C 2.353 178.158 175.800 0.008 0.000 1.090 161 F CA 0.882 58.840 58.000 -0.069 0.000 1.307 161 F CB -0.452 38.509 39.000 -0.065 0.000 1.019 161 F HN -0.231 nan 8.300 nan 0.000 0.489 162 V N -0.732 119.314 119.914 0.221 0.000 2.407 162 V HA -0.287 3.834 4.120 0.001 0.000 0.248 162 V C 2.228 178.418 176.094 0.160 0.000 1.055 162 V CA 2.325 64.742 62.300 0.195 0.000 1.049 162 V CB -1.023 30.931 31.823 0.219 0.000 0.662 162 V HN 0.357 nan 8.190 nan 0.000 0.455 163 T N 0.780 115.396 114.554 0.105 0.000 2.708 163 T HA -0.153 4.198 4.350 0.001 0.000 0.266 163 T C 1.765 176.448 174.700 -0.028 0.000 1.037 163 T CA 1.910 64.039 62.100 0.049 0.000 1.146 163 T CB -0.283 68.584 68.868 -0.003 0.000 0.865 163 T HN 0.540 nan 8.240 nan 0.000 0.435 164 V N 0.697 120.531 119.914 -0.134 0.000 3.623 164 V HA 0.155 4.276 4.120 0.001 0.000 0.271 164 V C 1.802 178.017 176.094 0.203 0.000 1.248 164 V CA 1.124 63.313 62.300 -0.184 0.000 1.156 164 V CB -1.167 30.248 31.823 -0.680 0.000 0.870 164 V HN 0.639 nan 8.190 nan 0.000 0.453 165 T N -2.368 112.308 114.554 0.203 0.000 3.518 165 T HA 0.441 4.792 4.350 0.001 0.000 0.211 165 T C 1.984 176.748 174.700 0.107 0.000 0.940 165 T CA 0.908 63.140 62.100 0.220 0.000 1.307 165 T CB -0.296 68.741 68.868 0.282 0.000 1.392 165 T HN 0.525 nan 8.240 nan 0.000 0.382 166 A N 1.903 124.776 122.820 0.088 0.000 1.883 166 A HA -0.087 4.234 4.320 0.001 0.000 0.217 166 A C 2.362 179.919 177.584 -0.046 0.000 1.186 166 A CA 1.697 53.736 52.037 0.003 0.000 0.624 166 A CB -0.801 18.197 19.000 -0.005 0.000 0.822 166 A HN 0.594 nan 8.150 nan 0.000 0.444 167 E N -0.159 120.070 120.200 0.048 0.000 2.152 167 E HA -0.053 4.298 4.350 0.001 0.000 0.192 167 E C 2.288 178.962 176.600 0.122 0.000 0.983 167 E CA 1.103 57.567 56.400 0.106 0.000 0.818 167 E CB -0.560 29.263 29.700 0.204 0.000 0.758 167 E HN 0.584 nan 8.360 nan 0.000 0.467 168 A N 1.240 124.115 122.820 0.092 0.000 1.930 168 A HA -0.093 4.228 4.320 0.001 0.000 0.217 168 A C 2.356 179.927 177.584 -0.022 0.000 1.175 168 A CA 0.787 52.879 52.037 0.091 0.000 0.627 168 A CB -0.624 18.470 19.000 0.156 0.000 0.815 168 A HN 0.154 nan 8.150 nan 0.000 0.443 169 L N -0.985 120.192 121.223 -0.076 0.000 2.046 169 L HA -0.212 4.129 4.340 0.001 0.000 0.208 169 L C 2.898 179.644 176.870 -0.207 0.000 1.077 169 L CA 1.565 56.321 54.840 -0.140 0.000 0.747 169 L CB -0.398 41.595 42.059 -0.111 0.000 0.896 169 L HN 0.368 nan 8.230 nan 0.000 0.432 170 R N -0.931 119.361 120.500 -0.347 0.000 2.073 170 R HA -0.030 4.311 4.340 0.001 0.000 0.229 170 R C -0.158 175.689 176.300 -0.754 0.000 1.120 170 R CA 0.816 56.505 56.100 -0.685 0.000 0.967 170 R CB -0.037 29.436 30.300 -1.379 0.000 0.862 170 R HN 0.084 nan 8.270 nan 0.000 0.436 171 F N 0.055 119.988 119.950 -0.029 0.000 2.403 171 F HA 0.363 4.891 4.527 0.001 0.000 0.355 171 F C 1.177 176.989 175.800 0.020 0.000 1.119 171 F CA -1.042 56.975 58.000 0.028 0.000 1.007 171 F CB 1.343 40.376 39.000 0.056 0.000 1.194 171 F HN -0.256 nan 8.300 nan 0.000 0.443 172 R N 1.558 122.144 120.500 0.143 0.000 2.159 172 R HA -0.204 4.137 4.340 0.001 0.000 0.237 172 R C 2.075 178.454 176.300 0.131 0.000 1.131 172 R CA 1.753 57.904 56.100 0.085 0.000 0.982 172 R CB -0.004 30.316 30.300 0.033 0.000 0.868 172 R HN 0.846 nan 8.270 nan 0.000 0.453 173 Q N 0.373 120.289 119.800 0.193 0.000 2.084 173 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 173 Q C 1.882 177.985 176.000 0.171 0.000 0.978 173 Q CA 1.793 57.696 55.803 0.166 0.000 0.844 173 Q CB -0.048 28.789 28.738 0.166 0.000 0.898 173 Q HN 0.465 nan 8.270 nan 0.000 0.426 174 I N 0.584 121.277 120.570 0.205 0.000 2.353 174 I HA -0.259 3.912 4.170 0.001 0.000 0.248 174 I C 2.710 178.921 176.117 0.157 0.000 1.119 174 I CA 1.196 62.602 61.300 0.176 0.000 1.417 174 I CB -0.401 37.714 38.000 0.192 0.000 1.078 174 I HN 0.438 nan 8.210 nan 0.000 0.421 175 Q N 1.613 121.521 119.800 0.179 0.000 2.061 175 Q HA -0.287 4.054 4.340 0.001 0.000 0.204 175 Q C 2.395 178.520 176.000 0.208 0.000 0.984 175 Q CA 1.856 57.795 55.803 0.228 0.000 0.846 175 Q CB -0.131 28.656 28.738 0.081 0.000 0.902 175 Q HN 0.373 nan 8.270 nan 0.000 0.421 176 R N -0.006 120.571 120.500 0.129 0.000 2.066 176 R HA -0.155 4.186 4.340 0.001 0.000 0.232 176 R C 1.965 178.311 176.300 0.076 0.000 1.131 176 R CA 1.877 58.032 56.100 0.091 0.000 0.955 176 R CB -0.020 30.326 30.300 0.076 0.000 0.851 176 R HN 0.392 nan 8.270 nan 0.000 0.432 177 E N -0.448 119.819 120.200 0.112 0.000 2.047 177 E HA -0.191 4.160 4.350 0.001 0.000 0.191 177 E C 1.710 178.348 176.600 0.063 0.000 0.987 177 E CA 1.261 57.758 56.400 0.161 0.000 0.799 177 E CB -0.224 29.681 29.700 0.342 0.000 0.752 177 E HN 0.287 nan 8.360 nan 0.000 0.449 178 F N 2.710 122.476 119.950 -0.306 0.000 2.186 178 F HA -0.116 4.412 4.527 0.001 0.000 0.299 178 F C 2.256 177.915 175.800 -0.234 0.000 1.090 178 F CA 1.517 59.173 58.000 -0.573 0.000 1.307 178 F CB -0.108 38.456 39.000 -0.726 0.000 1.019 178 F HN -0.172 nan 8.300 nan 0.000 0.489 179 R N 0.062 120.301 120.500 -0.436 0.000 2.200 179 R HA -0.184 4.157 4.340 0.001 0.000 0.234 179 R C 1.716 177.756 176.300 -0.433 0.000 1.127 179 R CA 1.380 57.194 56.100 -0.476 0.000 0.989 179 R CB -0.991 29.314 30.300 0.008 0.000 0.869 179 R HN 0.303 nan 8.270 nan 0.000 0.459 180 Q N 1.116 120.738 119.800 -0.297 0.000 2.135 180 Q HA -0.078 4.263 4.340 0.001 0.000 0.204 180 Q C 2.238 178.086 176.000 -0.253 0.000 0.981 180 Q CA 1.916 57.603 55.803 -0.193 0.000 0.856 180 Q CB -0.362 28.325 28.738 -0.085 0.000 0.902 180 Q HN 0.584 nan 8.270 nan 0.000 0.425 181 A N 0.396 122.969 122.820 -0.412 0.000 2.125 181 A HA -0.090 4.231 4.320 0.001 0.000 0.219 181 A C 1.946 179.343 177.584 -0.312 0.000 1.156 181 A CA 0.762 52.597 52.037 -0.336 0.000 0.671 181 A CB -0.465 18.314 19.000 -0.368 0.000 0.794 181 A HN 0.331 nan 8.150 nan 0.000 0.459 182 L N 0.485 121.470 121.223 -0.397 0.000 2.591 182 L HA 0.047 4.388 4.340 0.001 0.000 0.228 182 L C 1.374 178.156 176.870 -0.147 0.000 1.133 182 L CA 0.215 54.912 54.840 -0.238 0.000 0.880 182 L CB -0.341 41.566 42.059 -0.253 0.000 1.033 182 L HN 0.490 nan 8.230 nan 0.000 0.450 183 S N -1.241 114.377 115.700 -0.137 0.000 2.624 183 S HA 0.091 4.562 4.470 0.001 0.000 0.263 183 S C 1.138 175.698 174.600 -0.068 0.000 1.287 183 S CA -0.691 57.456 58.200 -0.088 0.000 0.990 183 S CB 1.099 64.254 63.200 -0.074 0.000 0.950 183 S HN 0.096 nan 8.310 nan 0.000 0.561 184 E N 0.600 120.770 120.200 -0.050 0.000 2.267 184 E HA -0.134 4.217 4.350 0.001 0.000 0.197 184 E C 1.979 178.560 176.600 -0.031 0.000 0.998 184 E CA 1.650 58.029 56.400 -0.036 0.000 0.830 184 E CB -0.681 29.006 29.700 -0.023 0.000 0.751 184 E HN 0.887 nan 8.360 nan 0.000 0.491 185 T N -0.940 113.594 114.554 -0.034 0.000 3.085 185 T HA 0.167 4.518 4.350 0.001 0.000 0.263 185 T C 0.969 175.649 174.700 -0.033 0.000 1.127 185 T CA 0.971 63.053 62.100 -0.030 0.000 1.103 185 T CB -0.242 68.609 68.868 -0.028 0.000 0.921 185 T HN 0.193 nan 8.240 nan 0.000 0.510 186 A N 2.030 124.825 122.820 -0.043 0.000 2.610 186 A HA -0.075 4.246 4.320 0.001 0.000 0.299 186 A C -1.302 176.261 177.584 -0.034 0.000 1.487 186 A CA 0.516 52.528 52.037 -0.042 0.000 0.743 186 A CB -2.172 16.814 19.000 -0.024 0.000 1.070 186 A HN 0.662 nan 8.150 nan 0.000 0.439 187 P HA 0.470 nan 4.420 nan 0.000 0.277 187 P C -0.042 177.253 177.300 -0.009 0.000 1.276 187 P CA -0.300 62.785 63.100 -0.025 0.000 0.788 187 P CB 0.783 32.467 31.700 -0.027 0.000 1.114 188 V N 0.506 120.425 119.914 0.009 0.000 2.472 188 V HA 0.162 4.283 4.120 0.001 0.000 0.290 188 V C -0.111 176.033 176.094 0.083 0.000 1.037 188 V CA -0.549 61.776 62.300 0.042 0.000 0.908 188 V CB 0.673 32.505 31.823 0.016 0.000 0.985 188 V HN 0.479 nan 8.190 nan 0.000 0.454 189 Y N 3.574 123.889 120.300 0.024 0.000 2.313 189 Y HA 0.548 5.099 4.550 0.001 0.000 0.332 189 Y C 0.226 176.157 175.900 0.052 0.000 1.071 189 Y CA -0.168 57.966 58.100 0.058 0.000 1.169 189 Y CB 1.293 39.877 38.460 0.208 0.000 1.192 189 Y HN 0.632 nan 8.280 nan 0.000 0.487 190 T N 8.646 122.834 114.554 -0.609 0.000 2.786 190 T HA 0.278 4.629 4.350 0.001 0.000 0.283 190 T C -0.366 173.783 174.700 -0.917 0.000 0.992 190 T CA -0.664 61.087 62.100 -0.582 0.000 0.954 190 T CB 0.662 69.365 68.868 -0.276 0.000 0.934 190 T HN 0.828 nan 8.240 nan 0.000 0.440 191 M N 4.462 123.580 119.600 -0.804 0.000 2.246 191 M HA 0.208 4.689 4.480 0.001 0.000 0.350 191 M C 0.645 176.787 176.300 -0.264 0.000 1.406 191 M CA -0.062 54.934 55.300 -0.507 0.000 1.089 191 M CB 0.257 32.752 32.600 -0.175 0.000 1.782 191 M HN 0.759 nan 8.290 nan 0.000 0.457 192 T N 2.579 117.028 114.554 -0.175 0.000 2.881 192 T HA 0.470 4.821 4.350 0.001 0.000 0.278 192 T C -2.267 172.382 174.700 -0.085 0.000 0.982 192 T CA -1.679 60.354 62.100 -0.112 0.000 0.989 192 T CB 0.879 69.703 68.868 -0.072 0.000 1.058 192 T HN 0.454 nan 8.240 nan 0.000 0.529 193 P HA 0.041 nan 4.420 nan 0.000 0.217 193 P C 1.796 179.058 177.300 -0.064 0.000 1.150 193 P CA 1.147 64.208 63.100 -0.066 0.000 0.832 193 P CB -0.386 31.281 31.700 -0.054 0.000 0.787 194 G N -0.222 108.544 108.800 -0.057 0.000 2.418 194 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 194 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 194 G C 1.248 176.100 174.900 -0.079 0.000 1.158 194 G CA 0.803 45.867 45.100 -0.060 0.000 0.771 194 G HN 0.165 nan 8.290 nan 0.000 0.545 195 D N 0.350 120.715 120.400 -0.059 0.000 2.097 195 D HA -0.101 4.540 4.640 0.001 0.000 0.195 195 D C 2.802 179.030 176.300 -0.120 0.000 0.989 195 D CA 0.846 54.807 54.000 -0.065 0.000 0.827 195 D CB -0.534 40.286 40.800 0.033 0.000 0.966 195 D HN 0.185 nan 8.370 nan 0.000 0.456 196 V N 1.564 121.420 119.914 -0.097 0.000 2.287 196 V HA -0.232 3.889 4.120 0.001 0.000 0.248 196 V C 1.981 178.018 176.094 -0.094 0.000 1.053 196 V CA 1.774 64.008 62.300 -0.109 0.000 1.027 196 V CB -0.426 31.333 31.823 -0.106 0.000 0.646 196 V HN 0.071 nan 8.190 nan 0.000 0.447 197 D N -0.055 120.292 120.400 -0.088 0.000 2.123 197 D HA -0.141 4.500 4.640 0.001 0.000 0.196 197 D C 2.155 178.395 176.300 -0.100 0.000 0.992 197 D CA 1.185 55.145 54.000 -0.068 0.000 0.833 197 D CB -0.250 40.511 40.800 -0.065 0.000 0.954 197 D HN 0.342 nan 8.370 nan 0.000 0.455 198 L N 0.638 121.722 121.223 -0.231 0.000 2.012 198 L HA -0.199 4.142 4.340 0.001 0.000 0.210 198 L C 2.683 179.307 176.870 -0.411 0.000 1.073 198 L CA 1.772 56.332 54.840 -0.467 0.000 0.748 198 L CB -0.922 40.524 42.059 -1.021 0.000 0.891 198 L HN 0.186 nan 8.230 nan 0.000 0.431 199 T N -2.275 112.107 114.554 -0.286 0.000 2.881 199 T HA -0.147 4.204 4.350 0.001 0.000 0.270 199 T C 1.706 176.576 174.700 0.283 0.000 1.068 199 T CA 0.927 63.094 62.100 0.112 0.000 1.131 199 T CB -0.384 68.571 68.868 0.145 0.000 0.871 199 T HN 0.270 nan 8.240 nan 0.000 0.479 200 L N 0.522 121.844 121.223 0.165 0.000 2.492 200 L HA 0.245 4.586 4.340 0.001 0.000 0.223 200 L C 1.935 178.943 176.870 0.230 0.000 1.132 200 L CA 0.542 55.502 54.840 0.201 0.000 0.850 200 L CB -0.254 41.871 42.059 0.111 0.000 0.966 200 L HN 0.318 nan 8.230 nan 0.000 0.454 201 N N -1.433 117.416 118.700 0.248 0.000 2.235 201 N HA -0.041 4.700 4.740 0.001 0.000 0.231 201 N C 1.087 176.831 175.510 0.391 0.000 1.177 201 N CA -0.090 53.109 53.050 0.249 0.000 0.874 201 N CB 0.455 39.035 38.487 0.155 0.000 1.097 201 N HN 0.329 nan 8.380 nan 0.000 0.518 202 W N 2.142 123.634 121.300 0.321 0.000 2.335 202 W HA -0.041 4.620 4.660 0.001 0.000 0.311 202 W C 2.100 178.746 176.519 0.212 0.000 1.213 202 W CA 1.960 59.533 57.345 0.381 0.000 1.274 202 W CB -0.623 29.076 29.460 0.398 0.000 1.148 202 W HN 0.023 nan 8.180 nan 0.000 0.498 203 G N 0.135 109.020 108.800 0.142 0.000 2.418 203 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 203 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 203 G C 1.610 176.478 174.900 -0.053 0.000 1.158 203 G CA 1.066 46.104 45.100 -0.103 0.000 0.771 203 G HN 0.290 nan 8.290 nan 0.000 0.545 204 R N -0.150 120.386 120.500 0.060 0.000 2.081 204 R HA 0.084 4.425 4.340 0.001 0.000 0.235 204 R C 2.569 178.905 176.300 0.059 0.000 1.131 204 R CA 1.042 57.179 56.100 0.062 0.000 0.960 204 R CB -0.405 29.951 30.300 0.094 0.000 0.856 204 R HN 0.359 nan 8.270 nan 0.000 0.436 205 I N 0.525 121.157 120.570 0.104 0.000 2.208 205 I HA -0.291 3.880 4.170 0.001 0.000 0.245 205 I C 2.057 178.194 176.117 0.034 0.000 1.097 205 I CA 1.269 62.654 61.300 0.142 0.000 1.363 205 I CB -0.192 37.991 38.000 0.305 0.000 1.051 205 I HN 0.110 nan 8.210 nan 0.000 0.413 206 S N 0.533 116.161 115.700 -0.120 0.000 2.400 206 S HA -0.207 4.264 4.470 0.001 0.000 0.232 206 S C 1.742 176.279 174.600 -0.105 0.000 1.025 206 S CA 1.605 59.673 58.200 -0.220 0.000 0.993 206 S CB -0.421 62.481 63.200 -0.496 0.000 0.808 206 S HN 0.444 nan 8.310 nan 0.000 0.478 207 N N 0.635 119.299 118.700 -0.060 0.000 2.354 207 N HA 0.021 4.762 4.740 0.001 0.000 0.179 207 N C 1.312 176.836 175.510 0.022 0.000 1.021 207 N CA 0.571 53.611 53.050 -0.016 0.000 0.887 207 N CB 0.048 38.534 38.487 -0.002 0.000 0.974 207 N HN 0.179 nan 8.380 nan 0.000 0.437 208 V N 0.235 120.174 119.914 0.042 0.000 2.575 208 V HA 0.025 4.146 4.120 0.001 0.000 0.242 208 V C 2.146 178.294 176.094 0.089 0.000 1.045 208 V CA 0.656 63.000 62.300 0.074 0.000 1.065 208 V CB -0.348 31.532 31.823 0.094 0.000 0.717 208 V HN 0.256 nan 8.190 nan 0.000 0.467 209 L N 0.222 121.490 121.223 0.076 0.000 2.127 209 L HA -0.138 4.203 4.340 0.001 0.000 0.211 209 L C -0.241 176.690 176.870 0.101 0.000 1.089 209 L CA 1.663 56.548 54.840 0.076 0.000 0.757 209 L CB -1.741 40.329 42.059 0.019 0.000 0.899 209 L HN 0.368 nan 8.230 nan 0.000 0.434 210 P HA -0.141 nan 4.420 nan 0.000 0.225 210 P C 1.108 178.458 177.300 0.083 0.000 1.148 210 P CA 1.023 64.168 63.100 0.075 0.000 0.779 210 P CB 0.067 31.796 31.700 0.047 0.000 0.780 211 E N -2.178 118.073 120.200 0.086 0.000 2.442 211 E HA -0.041 4.310 4.350 0.001 0.000 0.195 211 E C 0.359 176.993 176.600 0.057 0.000 1.030 211 E CA -0.139 56.293 56.400 0.054 0.000 0.869 211 E CB -0.594 29.140 29.700 0.057 0.000 0.857 211 E HN 0.355 nan 8.360 nan 0.000 0.505 212 Y N 2.348 122.640 120.300 -0.014 0.000 2.717 212 Y HA -0.068 4.483 4.550 0.001 0.000 0.330 212 Y C 0.583 176.431 175.900 -0.087 0.000 1.217 212 Y CA 0.528 58.618 58.100 -0.016 0.000 1.506 212 Y CB 0.419 38.892 38.460 0.021 0.000 1.268 212 Y HN -0.258 nan 8.280 nan 0.000 0.561 213 R N 4.542 124.633 120.500 -0.682 0.000 2.688 213 R HA 0.231 4.572 4.340 0.001 0.000 0.396 213 R C 0.598 176.508 176.300 -0.651 0.000 1.081 213 R CA 0.230 55.962 56.100 -0.613 0.000 1.093 213 R CB 0.296 30.340 30.300 -0.426 0.000 1.338 213 R HN 1.054 nan 8.270 nan 0.000 0.613 214 G N 1.177 109.213 108.800 -1.273 0.000 2.136 214 G HA2 -0.289 3.672 3.960 0.001 0.000 0.242 214 G HA3 -0.289 3.672 3.960 0.001 0.000 0.242 214 G C -0.026 174.645 174.900 -0.382 0.000 0.989 214 G CA 0.024 44.715 45.100 -0.681 0.000 0.682 214 G HN 0.314 nan 8.290 nan 0.000 0.522 215 E N 0.447 120.384 120.200 -0.439 0.000 2.425 215 E HA 0.299 4.650 4.350 0.001 0.000 0.258 215 E C 1.053 177.717 176.600 0.107 0.000 1.151 215 E CA -0.033 56.330 56.400 -0.062 0.000 0.958 215 E CB 0.429 30.141 29.700 0.021 0.000 0.968 215 E HN 0.172 nan 8.360 nan 0.000 0.451 216 D N 0.351 120.806 120.400 0.093 0.000 2.392 216 D HA 0.063 4.704 4.640 0.001 0.000 0.228 216 D C 0.408 176.782 176.300 0.122 0.000 1.003 216 D CA 0.909 54.972 54.000 0.105 0.000 0.917 216 D CB 0.139 40.985 40.800 0.075 0.000 0.890 216 D HN 0.418 nan 8.370 nan 0.000 0.532 217 G N -1.199 107.689 108.800 0.147 0.000 2.466 217 G HA2 0.419 4.380 3.960 0.001 0.000 0.291 217 G HA3 0.419 4.380 3.960 0.001 0.000 0.291 217 G C -1.854 173.093 174.900 0.077 0.000 1.460 217 G CA -0.567 44.591 45.100 0.097 0.000 0.791 217 G HN -0.052 nan 8.290 nan 0.000 0.505 218 V N 0.827 120.747 119.914 0.009 0.000 2.760 218 V HA 0.764 4.885 4.120 0.001 0.000 0.309 218 V C -0.874 175.062 176.094 -0.264 0.000 1.077 218 V CA -1.036 61.246 62.300 -0.030 0.000 0.910 218 V CB 2.057 33.981 31.823 0.169 0.000 1.008 218 V HN 0.737 nan 8.190 nan 0.000 0.424 219 R N 2.955 123.184 120.500 -0.450 0.000 2.502 219 R HA 0.718 5.059 4.340 0.001 0.000 0.300 219 R C -1.632 174.483 176.300 -0.307 0.000 0.984 219 R CA -0.560 55.161 56.100 -0.631 0.000 0.882 219 R CB 2.155 31.514 30.300 -1.567 0.000 1.180 219 R HN 0.463 nan 8.270 nan 0.000 0.444 220 V N 2.510 122.305 119.914 -0.198 0.000 2.445 220 V HA 0.403 4.524 4.120 0.001 0.000 0.283 220 V C 0.964 177.051 176.094 -0.011 0.000 1.014 220 V CA 0.052 62.333 62.300 -0.032 0.000 0.852 220 V CB 1.213 33.037 31.823 0.002 0.000 1.021 220 V HN 1.050 nan 8.190 nan 0.000 0.435 221 G N 5.866 114.718 108.800 0.086 0.000 2.622 221 G HA2 -0.341 3.619 3.960 0.001 0.000 0.307 221 G HA3 -0.341 3.619 3.960 0.001 0.000 0.307 221 G C 0.791 175.713 174.900 0.037 0.000 1.226 221 G CA 0.965 46.121 45.100 0.093 0.000 0.997 221 G HN 0.683 nan 8.290 nan 0.000 0.551 222 R N 0.026 120.526 120.500 -0.000 0.000 2.313 222 R HA 0.233 4.574 4.340 0.001 0.000 0.199 222 R C 0.641 176.871 176.300 -0.117 0.000 0.958 222 R CA 0.213 56.290 56.100 -0.039 0.000 1.047 222 R CB 0.034 30.318 30.300 -0.027 0.000 0.955 222 R HN 0.338 nan 8.270 nan 0.000 0.481 223 I N 0.380 120.845 120.570 -0.176 0.000 2.353 223 I HA 0.169 4.339 4.170 0.001 0.000 0.293 223 I C 0.176 175.990 176.117 -0.505 0.000 0.992 223 I CA -0.262 60.830 61.300 -0.347 0.000 1.268 223 I CB 1.450 39.227 38.000 -0.372 0.000 1.387 223 I HN -0.143 nan 8.210 nan 0.000 0.478 224 S N 6.349 121.695 115.700 -0.589 0.000 2.538 224 S HA 0.760 5.231 4.470 0.001 0.000 0.288 224 S C -1.389 172.874 174.600 -0.562 0.000 1.108 224 S CA -0.365 57.523 58.200 -0.520 0.000 0.971 224 S CB 0.831 63.861 63.200 -0.284 0.000 1.041 224 S HN 0.228 nan 8.310 nan 0.000 0.483 225 F N 3.241 123.133 119.950 -0.097 0.000 2.507 225 F HA 0.482 5.010 4.527 0.001 0.000 0.328 225 F C 0.922 176.683 175.800 -0.065 0.000 1.136 225 F CA -0.986 56.969 58.000 -0.075 0.000 0.930 225 F CB 1.546 40.488 39.000 -0.097 0.000 1.166 225 F HN 0.668 nan 8.300 nan 0.000 0.436 226 N N 1.871 120.658 118.700 0.146 0.000 2.336 226 N HA 0.070 4.811 4.740 0.001 0.000 0.189 226 N C -0.810 174.756 175.510 0.093 0.000 1.113 226 N CA -0.035 53.067 53.050 0.086 0.000 0.858 226 N CB 0.143 38.664 38.487 0.056 0.000 0.970 226 N HN 0.699 nan 8.380 nan 0.000 0.471 227 N N -1.554 117.203 118.700 0.094 0.000 3.501 227 N HA 0.043 4.784 4.740 0.001 0.000 0.235 227 N C -0.149 175.371 175.510 0.018 0.000 1.442 227 N CA -0.732 52.367 53.050 0.081 0.000 0.872 227 N CB 0.563 39.088 38.487 0.064 0.000 1.414 227 N HN -0.208 nan 8.380 nan 0.000 0.485 228 I N 0.108 120.697 120.570 0.031 0.000 2.493 228 I HA -0.218 3.953 4.170 0.001 0.000 0.254 228 I C 1.647 177.714 176.117 -0.084 0.000 1.160 228 I CA 1.779 63.047 61.300 -0.054 0.000 1.445 228 I CB -0.078 37.951 38.000 0.049 0.000 1.086 228 I HN 0.728 nan 8.210 nan 0.000 0.433 229 S N 0.885 116.565 115.700 -0.033 0.000 2.423 229 S HA -0.039 4.432 4.470 0.001 0.000 0.231 229 S C 2.147 176.716 174.600 -0.053 0.000 1.014 229 S CA 0.678 58.856 58.200 -0.036 0.000 0.965 229 S CB -0.423 62.773 63.200 -0.006 0.000 0.785 229 S HN 0.471 nan 8.310 nan 0.000 0.495 230 A N 2.021 124.819 122.820 -0.037 0.000 1.930 230 A HA 0.170 4.491 4.320 0.001 0.000 0.217 230 A C 2.171 179.630 177.584 -0.210 0.000 1.175 230 A CA 1.184 53.221 52.037 -0.000 0.000 0.627 230 A CB -0.731 18.353 19.000 0.139 0.000 0.815 230 A HN 0.566 nan 8.150 nan 0.000 0.443 231 I N -0.430 119.887 120.570 -0.421 0.000 2.142 231 I HA -0.250 3.921 4.170 0.001 0.000 0.240 231 I C 2.373 178.203 176.117 -0.479 0.000 1.078 231 I CA 1.186 61.980 61.300 -0.843 0.000 1.343 231 I CB -0.368 37.198 38.000 -0.724 0.000 1.046 231 I HN 0.265 nan 8.210 nan 0.000 0.405 232 L N 0.433 121.495 121.223 -0.268 0.000 2.141 232 L HA -0.109 4.232 4.340 0.001 0.000 0.209 232 L C 2.518 179.330 176.870 -0.097 0.000 1.094 232 L CA 1.372 56.119 54.840 -0.155 0.000 0.763 232 L CB -0.887 41.111 42.059 -0.102 0.000 0.908 232 L HN 0.331 nan 8.230 nan 0.000 0.437 233 G N -1.616 107.137 108.800 -0.077 0.000 2.598 233 G HA2 -0.120 3.841 3.960 0.001 0.000 0.215 233 G HA3 -0.120 3.841 3.960 0.001 0.000 0.215 233 G C 1.406 176.322 174.900 0.026 0.000 1.131 233 G CA 1.045 46.136 45.100 -0.014 0.000 0.785 233 G HN 0.296 nan 8.290 nan 0.000 0.539 234 T N -0.652 113.899 114.554 -0.005 0.000 3.085 234 T HA 0.240 4.591 4.350 0.001 0.000 0.241 234 T C 0.489 175.321 174.700 0.219 0.000 0.988 234 T CA 0.047 62.223 62.100 0.127 0.000 1.117 234 T CB 0.608 69.603 68.868 0.210 0.000 0.978 234 T HN -0.078 nan 8.240 nan 0.000 0.454 235 V N 1.404 121.353 119.914 0.057 0.000 2.513 235 V HA 0.773 4.894 4.120 0.001 0.000 0.299 235 V C 0.630 176.703 176.094 -0.035 0.000 1.035 235 V CA -0.490 61.862 62.300 0.088 0.000 0.889 235 V CB 1.414 33.266 31.823 0.048 0.000 0.988 235 V HN 0.418 nan 8.190 nan 0.000 0.440 236 A N 4.022 126.798 122.820 -0.074 0.000 1.999 236 A HA 0.596 4.917 4.320 0.001 0.000 0.200 236 A C 0.387 177.929 177.584 -0.071 0.000 1.363 236 A CA 0.309 52.298 52.037 -0.081 0.000 0.844 236 A CB 0.592 19.538 19.000 -0.090 0.000 0.954 236 A HN 0.585 nan 8.150 nan 0.000 0.481 237 V N 1.579 121.454 119.914 -0.066 0.000 2.760 237 V HA 0.518 4.639 4.120 0.001 0.000 0.309 237 V C -0.833 175.399 176.094 0.230 0.000 1.077 237 V CA -0.508 61.810 62.300 0.031 0.000 0.910 237 V CB 1.739 33.569 31.823 0.012 0.000 1.008 237 V HN 0.520 nan 8.190 nan 0.000 0.424 238 I N 1.399 122.056 120.570 0.146 0.000 3.002 238 I HA 0.662 4.833 4.170 0.001 0.000 0.310 238 I C -0.504 175.520 176.117 -0.156 0.000 1.087 238 I CA -1.115 60.170 61.300 -0.025 0.000 1.017 238 I CB 1.942 39.855 38.000 -0.146 0.000 1.226 238 I HN 0.368 nan 8.210 nan 0.000 0.443 239 L N 2.247 123.086 121.223 -0.641 0.000 2.473 239 L HA 0.133 4.474 4.340 0.001 0.000 0.268 239 L C 0.588 177.342 176.870 -0.194 0.000 1.215 239 L CA 0.003 54.573 54.840 -0.451 0.000 0.823 239 L CB 0.049 41.700 42.059 -0.679 0.000 1.099 239 L HN 0.649 nan 8.230 nan 0.000 0.483 240 N N 1.194 119.855 118.700 -0.066 0.000 2.439 240 N HA 0.074 4.815 4.740 0.001 0.000 0.243 240 N C -0.536 174.985 175.510 0.019 0.000 1.088 240 N CA -0.282 52.776 53.050 0.013 0.000 0.940 240 N CB 0.635 39.177 38.487 0.092 0.000 1.180 240 N HN 0.523 nan 8.380 nan 0.000 0.505 241 c N 4.120 122.725 118.600 0.008 0.000 2.271 241 c HA 0.223 4.794 4.570 0.001 0.000 0.364 241 c C 0.645 174.779 174.090 0.074 0.000 1.337 241 c CA -0.603 55.733 56.329 0.012 0.000 1.753 241 c CB -2.179 40.317 42.510 -0.023 0.000 2.123 241 c HN 0.638 nan 8.230 nan 0.000 0.577 260 c N 0.533 119.122 118.600 -0.018 0.000 2.485 260 c HA 0.128 4.699 4.570 0.001 0.000 0.278 260 c C 1.095 175.183 174.090 -0.004 0.000 1.356 260 c CA 0.574 56.879 56.329 -0.039 0.000 1.747 260 c CB -0.033 42.449 42.510 -0.046 0.000 2.001 260 c HN 0.361 nan 8.230 nan 0.000 0.501 261 Q N 0.508 120.313 119.800 0.007 0.000 2.293 261 Q HA 0.427 4.768 4.340 0.001 0.000 0.261 261 Q C 0.071 176.086 176.000 0.025 0.000 0.960 261 Q CA -0.076 55.736 55.803 0.015 0.000 0.882 261 Q CB 1.309 30.052 28.738 0.008 0.000 1.275 261 Q HN 0.501 nan 8.270 nan 0.000 0.445 262 I N 1.189 121.776 120.570 0.029 0.000 2.900 262 I HA 0.109 4.280 4.170 0.001 0.000 0.251 262 I C 0.938 177.069 176.117 0.025 0.000 1.102 262 I CA 0.494 61.814 61.300 0.034 0.000 1.457 262 I CB 0.732 38.757 38.000 0.041 0.000 1.285 262 I HN 0.558 nan 8.210 nan 0.000 0.459 263 T N -0.964 113.602 114.554 0.020 0.000 2.802 263 T HA 0.533 4.884 4.350 0.001 0.000 0.311 263 T C -0.509 174.196 174.700 0.010 0.000 1.405 263 T CA 0.236 62.344 62.100 0.013 0.000 1.016 263 T CB 1.277 70.152 68.868 0.013 0.000 1.352 263 T HN 0.687 nan 8.240 nan 0.000 0.498 264 G N 2.363 111.165 108.800 0.005 0.000 2.750 264 G HA2 -0.008 3.952 3.960 0.001 0.000 0.228 264 G HA3 -0.008 3.952 3.960 0.001 0.000 0.228 264 G C -0.293 174.609 174.900 0.003 0.000 1.367 264 G CA 0.830 45.931 45.100 0.002 0.000 0.871 264 G HN 1.379 nan 8.290 nan 0.000 0.560 265 D N -1.477 118.924 120.400 0.002 0.000 2.602 265 D HA 0.146 4.787 4.640 0.001 0.000 0.265 265 D C 0.531 176.835 176.300 0.006 0.000 1.454 265 D CA -0.140 53.861 54.000 0.002 0.000 0.795 265 D CB 0.039 40.838 40.800 -0.002 0.000 1.140 265 D HN 0.637 nan 8.370 nan 0.000 0.486 266 R N 1.303 121.808 120.500 0.009 0.000 2.337 266 R HA 0.400 4.741 4.340 0.001 0.000 0.319 266 R C -2.058 174.257 176.300 0.025 0.000 0.954 266 R CA -1.492 54.616 56.100 0.013 0.000 0.840 266 R CB 1.657 31.961 30.300 0.007 0.000 1.164 266 R HN -0.241 nan 8.270 nan 0.000 0.472 267 P HA -0.132 nan 4.420 nan 0.000 0.215 267 P C -0.054 177.284 177.300 0.063 0.000 1.157 267 P CA 0.894 64.019 63.100 0.043 0.000 0.863 267 P CB 0.219 31.944 31.700 0.041 0.000 0.787 268 V N -4.967 114.987 119.914 0.066 0.000 3.159 268 V HA 0.580 4.701 4.120 0.001 0.000 0.308 268 V C -1.029 175.118 176.094 0.088 0.000 1.190 268 V CA -1.360 60.998 62.300 0.097 0.000 1.037 268 V CB 2.538 34.423 31.823 0.104 0.000 1.060 268 V HN -0.266 nan 8.190 nan 0.000 0.437 269 I N 1.340 121.989 120.570 0.131 0.000 2.569 269 I HA 0.496 4.667 4.170 0.001 0.000 0.290 269 I C -0.528 175.692 176.117 0.171 0.000 1.088 269 I CA -0.618 60.744 61.300 0.103 0.000 1.047 269 I CB 2.197 40.227 38.000 0.050 0.000 1.237 269 I HN 0.793 nan 8.210 nan 0.000 0.421 270 K N 7.315 127.789 120.400 0.124 0.000 2.276 270 K HA 0.617 4.938 4.320 0.001 0.000 0.285 270 K C -1.250 175.442 176.600 0.153 0.000 1.062 270 K CA -0.210 56.170 56.287 0.154 0.000 0.918 270 K CB 0.712 33.264 32.500 0.086 0.000 1.055 270 K HN 0.550 nan 8.250 nan 0.000 0.477 271 I N 4.395 125.117 120.570 0.253 0.000 2.447 271 I HA 0.151 4.322 4.170 0.001 0.000 0.287 271 I C -0.513 175.735 176.117 0.218 0.000 1.023 271 I CA -1.011 60.394 61.300 0.176 0.000 1.083 271 I CB 1.687 39.725 38.000 0.064 0.000 1.245 271 I HN 0.774 nan 8.210 nan 0.000 0.434 272 N N 4.509 123.289 118.700 0.133 0.000 2.705 272 N HA -0.251 4.490 4.740 0.001 0.000 0.255 272 N C 0.335 175.925 175.510 0.133 0.000 1.008 272 N CA 0.897 54.021 53.050 0.124 0.000 0.742 272 N CB -1.119 37.449 38.487 0.135 0.000 0.906 272 N HN 0.882 nan 8.380 nan 0.000 0.541 273 N N -1.777 116.989 118.700 0.110 0.000 2.696 273 N HA -0.204 4.537 4.740 0.001 0.000 0.249 273 N C -1.333 174.244 175.510 0.111 0.000 1.090 273 N CA 1.800 54.903 53.050 0.089 0.000 0.716 273 N CB -0.644 37.879 38.487 0.060 0.000 1.020 273 N HN 0.497 nan 8.380 nan 0.000 0.548 274 T N 0.505 115.160 114.554 0.169 0.000 2.848 274 T HA 0.459 4.810 4.350 0.001 0.000 0.285 274 T C -0.422 174.383 174.700 0.174 0.000 0.995 274 T CA -0.637 61.542 62.100 0.132 0.000 0.970 274 T CB 1.623 70.560 68.868 0.115 0.000 0.976 274 T HN 0.182 nan 8.240 nan 0.000 0.441 275 L N 4.125 125.403 121.223 0.093 0.000 2.283 275 L HA 0.501 4.842 4.340 0.001 0.000 0.287 275 L C -1.382 175.520 176.870 0.054 0.000 1.073 275 L CA -0.282 54.638 54.840 0.133 0.000 0.822 275 L CB -0.135 42.022 42.059 0.163 0.000 1.186 275 L HN 0.611 nan 8.230 nan 0.000 0.436 276 W N 3.919 125.268 121.300 0.082 0.000 2.496 276 W HA 0.375 5.036 4.660 0.001 0.000 0.327 276 W C 0.310 176.864 176.519 0.057 0.000 1.086 276 W CA -0.523 56.867 57.345 0.076 0.000 1.222 276 W CB 0.801 30.304 29.460 0.071 0.000 1.304 276 W HN 0.457 nan 8.180 nan 0.000 0.547 277 E N 1.486 121.852 120.200 0.277 0.000 2.417 277 E HA -0.046 4.304 4.350 0.001 0.000 0.261 277 E C 1.334 178.056 176.600 0.204 0.000 1.000 277 E CA 0.482 56.996 56.400 0.190 0.000 0.919 277 E CB 0.992 30.785 29.700 0.156 0.000 0.955 277 E HN 0.579 nan 8.360 nan 0.000 0.455 278 S N 4.087 119.860 115.700 0.121 0.000 2.382 278 S HA -0.229 4.242 4.470 0.001 0.000 0.228 278 S C 1.167 175.774 174.600 0.012 0.000 1.027 278 S CA 1.596 59.830 58.200 0.056 0.000 0.991 278 S CB -0.256 62.959 63.200 0.026 0.000 0.823 278 S HN 0.638 nan 8.310 nan 0.000 0.469 279 N N 1.622 120.344 118.700 0.038 0.000 2.223 279 N HA -0.025 4.716 4.740 0.001 0.000 0.185 279 N C 1.734 177.258 175.510 0.023 0.000 1.016 279 N CA 1.794 54.856 53.050 0.020 0.000 0.863 279 N CB -1.123 37.389 38.487 0.042 0.000 0.983 279 N HN 0.487 nan 8.380 nan 0.000 0.429 280 T N 0.215 114.830 114.554 0.103 0.000 2.737 280 T HA -0.040 4.311 4.350 0.001 0.000 0.265 280 T C 2.012 176.699 174.700 -0.021 0.000 1.038 280 T CA 1.334 63.544 62.100 0.182 0.000 1.144 280 T CB -0.481 68.632 68.868 0.408 0.000 0.866 280 T HN 0.357 nan 8.240 nan 0.000 0.434 281 A N 1.538 124.226 122.820 -0.221 0.000 1.902 281 A HA 0.128 4.449 4.320 0.001 0.000 0.217 281 A C 2.651 179.715 177.584 -0.868 0.000 1.181 281 A CA 1.893 53.352 52.037 -0.964 0.000 0.623 281 A CB -1.170 17.419 19.000 -0.685 0.000 0.818 281 A HN 0.503 nan 8.150 nan 0.000 0.443 282 A N -0.195 122.388 122.820 -0.396 0.000 1.940 282 A HA 0.106 4.427 4.320 0.001 0.000 0.219 282 A C 2.387 179.831 177.584 -0.234 0.000 1.176 282 A CA 2.098 53.971 52.037 -0.272 0.000 0.631 282 A CB -0.868 18.049 19.000 -0.138 0.000 0.814 282 A HN 1.137 nan 8.150 nan 0.000 0.446 283 A N -0.893 121.822 122.820 -0.175 0.000 2.119 283 A HA 0.206 4.527 4.320 0.001 0.000 0.217 283 A C 1.534 179.132 177.584 0.023 0.000 1.153 283 A CA 1.199 53.210 52.037 -0.044 0.000 0.692 283 A CB -0.630 18.395 19.000 0.041 0.000 0.799 283 A HN 1.044 nan 8.150 nan 0.000 0.458 284 F N -3.529 116.385 119.950 -0.061 0.000 2.682 284 F HA 0.481 5.009 4.527 0.002 0.000 0.308 284 F C 0.621 176.362 175.800 -0.099 0.000 1.093 284 F CA -0.330 57.623 58.000 -0.079 0.000 1.244 284 F CB -0.013 38.940 39.000 -0.078 0.000 1.052 284 F HN -0.038 nan 8.300 nan 0.000 0.573 285 L N 1.751 122.813 121.223 -0.269 0.000 2.818 285 L HA 0.228 4.569 4.340 0.001 0.000 0.243 285 L C 0.759 177.557 176.870 -0.119 0.000 1.185 285 L CA -0.059 54.666 54.840 -0.192 0.000 0.988 285 L CB -0.276 41.585 42.059 -0.331 0.000 1.292 285 L HN 0.242 nan 8.230 nan 0.000 0.519 286 N N -0.253 118.393 118.700 -0.089 0.000 2.321 286 N HA 0.052 4.793 4.740 0.001 0.000 0.242 286 N C 0.174 175.653 175.510 -0.051 0.000 1.141 286 N CA -0.382 52.630 53.050 -0.063 0.000 0.864 286 N CB 0.206 38.660 38.487 -0.054 0.000 1.100 286 N HN 0.039 nan 8.380 nan 0.000 0.510 287 R N 0.966 121.430 120.500 -0.059 0.000 2.404 287 R HA 0.318 4.659 4.340 0.001 0.000 0.291 287 R C 0.719 176.988 176.300 -0.052 0.000 1.025 287 R CA -0.592 55.451 56.100 -0.094 0.000 0.991 287 R CB 1.300 31.519 30.300 -0.134 0.000 1.053 287 R HN 0.392 nan 8.270 nan 0.000 0.479 288 K N 0.055 120.438 120.400 -0.028 0.000 2.488 288 K HA 0.385 4.706 4.320 0.001 0.000 0.255 288 K C -0.022 176.600 176.600 0.037 0.000 1.036 288 K CA -0.736 55.566 56.287 0.025 0.000 0.990 288 K CB 0.439 32.983 32.500 0.072 0.000 1.304 288 K HN 0.362 nan 8.250 nan 0.000 0.505 289 S N -0.000 115.743 115.700 0.071 0.000 2.563 289 S HA -0.100 4.371 4.470 0.001 0.000 0.294 289 S C 1.053 175.738 174.600 0.141 0.000 1.279 289 S CA -0.006 58.251 58.200 0.095 0.000 1.069 289 S CB 0.656 63.922 63.200 0.111 0.000 0.828 289 S HN 0.742 nan 8.310 nan 0.000 0.497 290 Q N 4.487 124.364 119.800 0.127 0.000 2.084 290 Q HA -0.102 4.239 4.340 0.001 0.000 0.202 290 Q C 1.526 177.657 176.000 0.219 0.000 0.978 290 Q CA 2.262 58.155 55.803 0.149 0.000 0.844 290 Q CB -0.498 28.304 28.738 0.107 0.000 0.898 290 Q HN 0.912 nan 8.270 nan 0.000 0.426 291 F N -0.128 119.867 119.950 0.076 0.000 2.134 291 F HA -0.143 4.385 4.527 0.001 0.000 0.299 291 F C 1.501 177.343 175.800 0.070 0.000 1.097 291 F CA 1.307 59.346 58.000 0.064 0.000 1.264 291 F CB -0.003 39.020 39.000 0.039 0.000 1.001 291 F HN 0.100 nan 8.300 nan 0.000 0.479 292 L N -1.298 120.080 121.223 0.258 0.000 2.109 292 L HA -0.216 4.125 4.340 0.001 0.000 0.207 292 L C 2.296 179.213 176.870 0.077 0.000 1.086 292 L CA 1.309 56.240 54.840 0.152 0.000 0.760 292 L CB -1.066 41.094 42.059 0.169 0.000 0.910 292 L HN 0.233 nan 8.230 nan 0.000 0.437 293 Y N 1.117 121.414 120.300 -0.006 0.000 2.145 293 Y HA -0.255 4.296 4.550 0.002 0.000 0.286 293 Y C 2.656 178.517 175.900 -0.064 0.000 1.145 293 Y CA 2.175 60.261 58.100 -0.023 0.000 1.148 293 Y CB -0.402 38.055 38.460 -0.004 0.000 0.981 293 Y HN -0.004 nan 8.280 nan 0.000 0.507 294 T N -0.871 113.665 114.554 -0.030 0.000 2.904 294 T HA -0.127 4.224 4.350 0.001 0.000 0.267 294 T C 1.775 176.319 174.700 -0.259 0.000 1.059 294 T CA 1.894 63.893 62.100 -0.169 0.000 1.137 294 T CB -0.527 68.310 68.868 -0.050 0.000 0.879 294 T HN 0.650 nan 8.240 nan 0.000 0.467 295 T N -0.407 113.959 114.554 -0.314 0.000 3.043 295 T HA 0.146 4.497 4.350 0.001 0.000 0.263 295 T C 1.600 176.181 174.700 -0.198 0.000 1.094 295 T CA 0.498 62.412 62.100 -0.310 0.000 1.127 295 T CB -0.283 68.305 68.868 -0.466 0.000 0.905 295 T HN 0.307 nan 8.240 nan 0.000 0.490 296 G N 2.145 110.838 108.800 -0.179 0.000 3.213 296 G HA2 0.361 4.322 3.960 0.001 0.000 0.263 296 G HA3 0.361 4.322 3.960 0.001 0.000 0.263 296 G C -0.040 174.761 174.900 -0.166 0.000 0.829 296 G CA -0.710 44.311 45.100 -0.132 0.000 1.983 296 G HN 0.434 nan 8.290 nan 0.000 0.616 297 K N 0.000 120.309 120.400 -0.152 0.000 2.780 297 K HA 0.000 4.321 4.320 0.001 0.000 0.191 297 K CA 0.000 56.199 56.287 -0.146 0.000 0.838 297 K CB 0.000 32.422 32.500 -0.131 0.000 1.064 297 K HN 0.000 nan 8.250 nan 0.000 0.543