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 1xwf_1_C DATA FIRST_RESID 2 DATA SEQUENCE DKLPYKVADI GLAAWGRKAL DIAENEMPGL MRMREMYSAS KPLKGARIAG DATA SEQUENCE CLHMTVETAV LIETLVALGA EVRWSSCNIF STQDHAAAAI AKAGIPVFAW DATA SEQUENCE KGETDEEYLW CIEQTLHFKD GPLNMILDDG GDLTNLIHTK HPQLLSGIRG DATA SEQUENCE ISEETTTGVH NLYKMMANGI LKVPAINVND SVTNSKFDNL YGCRESLIDG DATA SEQUENCE IKRATDVMIA GKVAVVAGYG DVGKGCAQAL RGFGARVIIT EIDPINALQA DATA SEQUENCE AMEGYEVTTM DEACKEGNIF VTTTGCVDII LGRHFEQMKD DAIVCNIGHF DATA SEQUENCE DVEIDVKWLN ENAVEKVNIK PQVDRYLLKN GHRIILLAEG RLVNLGCAMG DATA SEQUENCE HPSFVMSNSF TNQVMAQIEL WTHPDKYPVG VHFLPKKLDE AVAEAHLGKL DATA SEQUENCE NVKLTKLTEK QAQYLGMPIN GPFKPDHYRY 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.362 176.300 0.104 0.000 2.045 2 D CA 0.000 54.091 54.000 0.152 0.000 0.868 2 D CB 0.000 40.868 40.800 0.113 0.000 0.688 3 K N 1.034 121.484 120.400 0.083 0.000 2.965 3 K HA 0.385 4.707 4.320 0.003 0.000 0.216 3 K C -0.327 176.324 176.600 0.084 0.000 1.164 3 K CA -0.127 56.195 56.287 0.058 0.000 1.153 3 K CB 0.161 32.679 32.500 0.031 0.000 1.045 3 K HN 0.155 nan 8.250 nan 0.000 0.460 4 L N 1.392 122.706 121.223 0.153 0.000 2.473 4 L HA 0.113 4.455 4.340 0.003 0.000 0.268 4 L C -0.882 176.065 176.870 0.128 0.000 1.215 4 L CA -1.011 53.910 54.840 0.134 0.000 0.823 4 L CB 0.336 42.545 42.059 0.249 0.000 1.099 4 L HN 0.168 nan 8.230 nan 0.000 0.483 5 P HA 0.033 nan 4.420 nan 0.000 0.234 5 P C -1.034 176.264 177.300 -0.003 0.000 1.175 5 P CA 0.719 63.834 63.100 0.025 0.000 0.801 5 P CB 0.349 32.073 31.700 0.039 0.000 0.891 6 Y N -3.777 116.356 120.300 -0.279 0.000 2.765 6 Y HA 0.716 5.267 4.550 0.003 0.000 0.350 6 Y C -1.492 174.165 175.900 -0.404 0.000 1.196 6 Y CA -1.778 55.886 58.100 -0.727 0.000 1.119 6 Y CB 0.136 38.346 38.460 -0.416 0.000 1.368 6 Y HN -0.384 nan 8.280 nan 0.000 0.463 7 K N 2.424 122.695 120.400 -0.215 0.000 2.705 7 K HA 0.642 4.964 4.320 0.003 0.000 0.238 7 K C -1.796 175.055 176.600 0.418 0.000 0.996 7 K CA -0.343 56.088 56.287 0.241 0.000 1.007 7 K CB 1.130 34.042 32.500 0.686 0.000 1.206 7 K HN 1.086 nan 8.250 nan 0.000 0.488 8 V N 0.573 120.698 119.914 0.351 0.000 3.046 8 V HA 0.837 4.959 4.120 0.003 0.000 0.316 8 V C 1.271 177.494 176.094 0.214 0.000 1.104 8 V CA -0.225 62.271 62.300 0.326 0.000 1.006 8 V CB 1.437 33.375 31.823 0.191 0.000 1.058 8 V HN 0.484 nan 8.190 nan 0.000 0.440 9 A N 0.607 123.559 122.820 0.220 0.000 1.842 9 A HA -0.099 4.223 4.320 0.003 0.000 0.217 9 A C 1.023 178.643 177.584 0.060 0.000 1.206 9 A CA 2.339 54.434 52.037 0.097 0.000 0.630 9 A CB -0.600 18.495 19.000 0.157 0.000 0.839 9 A HN 1.149 nan 8.150 nan 0.000 0.447 10 D N -1.957 118.498 120.400 0.092 0.000 2.736 10 D HA 0.302 4.943 4.640 0.003 0.000 0.243 10 D C 0.271 176.623 176.300 0.086 0.000 1.304 10 D CA -0.561 53.487 54.000 0.081 0.000 0.934 10 D CB 1.373 42.221 40.800 0.081 0.000 1.382 10 D HN 0.029 nan 8.370 nan 0.000 0.571 11 I N 4.099 124.722 120.570 0.089 0.000 2.335 11 I HA -0.086 4.086 4.170 0.003 0.000 0.251 11 I C 2.247 178.394 176.117 0.050 0.000 1.129 11 I CA 1.934 63.268 61.300 0.057 0.000 1.402 11 I CB -0.137 37.914 38.000 0.085 0.000 1.069 11 I HN 0.665 nan 8.210 nan 0.000 0.424 12 G N 0.682 109.523 108.800 0.068 0.000 2.513 12 G HA2 -0.269 3.693 3.960 0.003 0.000 0.219 12 G HA3 -0.269 3.693 3.960 0.003 0.000 0.219 12 G C 1.538 176.502 174.900 0.107 0.000 1.160 12 G CA 0.825 45.971 45.100 0.076 0.000 0.767 12 G HN 0.354 nan 8.290 nan 0.000 0.571 13 L N 1.288 122.594 121.223 0.139 0.000 2.270 13 L HA -0.202 4.140 4.340 0.003 0.000 0.217 13 L C 3.264 180.244 176.870 0.183 0.000 1.107 13 L CA 1.652 56.621 54.840 0.214 0.000 0.772 13 L CB -1.569 40.610 42.059 0.199 0.000 0.902 13 L HN 0.379 nan 8.230 nan 0.000 0.439 14 A N 0.444 123.318 122.820 0.089 0.000 1.870 14 A HA -0.337 3.985 4.320 0.003 0.000 0.219 14 A C 2.595 180.233 177.584 0.091 0.000 1.224 14 A CA 2.837 54.899 52.037 0.043 0.000 0.650 14 A CB -0.974 18.022 19.000 -0.006 0.000 0.836 14 A HN 0.443 nan 8.150 nan 0.000 0.454 15 A N -2.026 120.861 122.820 0.113 0.000 1.940 15 A HA -0.273 4.049 4.320 0.003 0.000 0.221 15 A C 1.991 179.706 177.584 0.219 0.000 1.190 15 A CA 2.292 54.406 52.037 0.128 0.000 0.647 15 A CB -0.966 18.101 19.000 0.111 0.000 0.821 15 A HN 1.087 nan 8.150 nan 0.000 0.457 16 W N 0.510 121.841 121.300 0.051 0.000 2.443 16 W HA 0.108 4.770 4.660 0.003 0.000 0.296 16 W C 2.160 178.773 176.519 0.156 0.000 1.202 16 W CA 1.101 58.488 57.345 0.070 0.000 1.312 16 W CB -1.002 28.479 29.460 0.035 0.000 1.120 16 W HN 0.216 nan 8.180 nan 0.000 0.536 17 G N 0.859 109.738 108.800 0.132 0.000 2.442 17 G HA2 -0.349 3.613 3.960 0.003 0.000 0.219 17 G HA3 -0.349 3.613 3.960 0.003 0.000 0.219 17 G C 1.611 176.496 174.900 -0.025 0.000 1.141 17 G CA 1.347 46.416 45.100 -0.052 0.000 0.763 17 G HN 0.219 nan 8.290 nan 0.000 0.554 18 R N 0.928 121.447 120.500 0.032 0.000 2.096 18 R HA 0.052 4.394 4.340 0.003 0.000 0.235 18 R C 2.395 178.733 176.300 0.063 0.000 1.127 18 R CA 1.437 57.552 56.100 0.024 0.000 0.968 18 R CB -0.517 29.801 30.300 0.030 0.000 0.861 18 R HN 0.356 nan 8.270 nan 0.000 0.440 19 K N -0.453 120.030 120.400 0.138 0.000 2.063 19 K HA -0.113 4.209 4.320 0.003 0.000 0.208 19 K C 2.001 178.683 176.600 0.138 0.000 1.048 19 K CA 1.645 58.030 56.287 0.164 0.000 0.928 19 K CB -0.249 32.421 32.500 0.282 0.000 0.713 19 K HN 0.264 nan 8.250 nan 0.000 0.442 20 A N 1.577 124.479 122.820 0.136 0.000 1.855 20 A HA -0.129 4.193 4.320 0.003 0.000 0.215 20 A C 2.084 179.688 177.584 0.033 0.000 1.191 20 A CA 1.206 53.299 52.037 0.092 0.000 0.613 20 A CB -0.760 18.278 19.000 0.064 0.000 0.829 20 A HN 0.173 nan 8.150 nan 0.000 0.442 21 L N -0.320 120.896 121.223 -0.012 0.000 2.189 21 L HA -0.235 4.107 4.340 0.003 0.000 0.214 21 L C 2.007 178.878 176.870 0.001 0.000 1.097 21 L CA 1.593 56.416 54.840 -0.028 0.000 0.764 21 L CB -1.013 41.011 42.059 -0.058 0.000 0.900 21 L HN 0.438 nan 8.230 nan 0.000 0.436 22 D N 0.479 120.892 120.400 0.021 0.000 2.085 22 D HA -0.120 4.522 4.640 0.003 0.000 0.199 22 D C 2.232 178.554 176.300 0.037 0.000 0.981 22 D CA 1.163 55.180 54.000 0.028 0.000 0.834 22 D CB 0.107 40.930 40.800 0.038 0.000 0.992 22 D HN 0.211 nan 8.370 nan 0.000 0.457 23 I N 1.744 122.345 120.570 0.051 0.000 2.208 23 I HA -0.251 3.921 4.170 0.003 0.000 0.245 23 I C 2.485 178.634 176.117 0.053 0.000 1.097 23 I CA 0.998 62.331 61.300 0.056 0.000 1.363 23 I CB -0.307 37.736 38.000 0.072 0.000 1.051 23 I HN -0.083 nan 8.210 nan 0.000 0.413 24 A N -0.319 122.529 122.820 0.047 0.000 1.902 24 A HA -0.240 4.082 4.320 0.003 0.000 0.217 24 A C 2.252 179.862 177.584 0.044 0.000 1.181 24 A CA 1.744 53.808 52.037 0.044 0.000 0.623 24 A CB -0.695 18.320 19.000 0.025 0.000 0.818 24 A HN 0.467 nan 8.150 nan 0.000 0.443 25 E N -0.318 119.900 120.200 0.031 0.000 2.209 25 E HA -0.210 4.142 4.350 0.003 0.000 0.196 25 E C 1.500 178.126 176.600 0.043 0.000 0.993 25 E CA 1.251 57.667 56.400 0.028 0.000 0.819 25 E CB -0.219 29.488 29.700 0.013 0.000 0.745 25 E HN 0.657 nan 8.360 nan 0.000 0.477 26 N N 0.218 118.949 118.700 0.052 0.000 2.512 26 N HA -0.086 4.655 4.740 0.003 0.000 0.183 26 N C 1.065 176.634 175.510 0.097 0.000 1.073 26 N CA 0.597 53.685 53.050 0.062 0.000 0.911 26 N CB 0.313 38.833 38.487 0.054 0.000 0.964 26 N HN 0.066 nan 8.380 nan 0.000 0.447 27 E N -0.540 119.728 120.200 0.112 0.000 2.476 27 E HA 0.176 4.527 4.350 0.003 0.000 0.199 27 E C -0.221 176.501 176.600 0.203 0.000 1.021 27 E CA 0.260 56.772 56.400 0.187 0.000 0.907 27 E CB 0.410 30.207 29.700 0.162 0.000 0.974 27 E HN 0.434 nan 8.360 nan 0.000 0.489 28 M N 1.034 120.697 119.600 0.105 0.000 2.386 28 M HA 0.262 4.744 4.480 0.003 0.000 0.245 28 M C -2.165 174.147 176.300 0.020 0.000 0.982 28 M CA -1.708 53.621 55.300 0.048 0.000 0.860 28 M CB 1.303 33.921 32.600 0.030 0.000 1.371 28 M HN -0.272 nan 8.290 nan 0.000 0.425 29 P HA -0.097 nan 4.420 nan 0.000 0.217 29 P C 1.615 178.777 177.300 -0.229 0.000 1.150 29 P CA 1.421 64.472 63.100 -0.081 0.000 0.832 29 P CB 0.135 31.813 31.700 -0.036 0.000 0.787 30 G N 0.664 109.204 108.800 -0.434 0.000 2.587 30 G HA2 -0.263 3.698 3.960 0.003 0.000 0.217 30 G HA3 -0.263 3.698 3.960 0.003 0.000 0.217 30 G C 1.519 176.340 174.900 -0.131 0.000 1.240 30 G CA 0.947 45.818 45.100 -0.382 0.000 0.794 30 G HN 0.210 nan 8.290 nan 0.000 0.580 31 L N -0.141 121.049 121.223 -0.055 0.000 2.043 31 L HA -0.133 4.208 4.340 0.003 0.000 0.212 31 L C 3.095 179.953 176.870 -0.020 0.000 1.075 31 L CA 0.966 55.795 54.840 -0.020 0.000 0.752 31 L CB -0.464 41.600 42.059 0.007 0.000 0.891 31 L HN 0.172 nan 8.230 nan 0.000 0.432 32 M N -0.483 119.102 119.600 -0.025 0.000 2.279 32 M HA -0.183 4.299 4.480 0.003 0.000 0.264 32 M C 2.335 178.629 176.300 -0.010 0.000 1.062 32 M CA 1.549 56.840 55.300 -0.014 0.000 1.099 32 M CB -1.129 31.466 32.600 -0.009 0.000 1.394 32 M HN 0.198 nan 8.290 nan 0.000 0.426 33 R N 0.283 120.766 120.500 -0.028 0.000 2.062 33 R HA -0.019 4.323 4.340 0.003 0.000 0.229 33 R C 2.027 178.357 176.300 0.050 0.000 1.128 33 R CA 1.248 57.343 56.100 -0.010 0.000 0.960 33 R CB -0.233 30.040 30.300 -0.045 0.000 0.855 33 R HN 0.089 nan 8.270 nan 0.000 0.432 34 M N 0.687 120.323 119.600 0.060 0.000 2.144 34 M HA -0.180 4.302 4.480 0.003 0.000 0.260 34 M C 2.131 178.537 176.300 0.177 0.000 1.067 34 M CA 1.718 57.105 55.300 0.145 0.000 1.095 34 M CB -0.916 31.701 32.600 0.029 0.000 1.365 34 M HN 0.211 nan 8.290 nan 0.000 0.406 35 R N -0.110 120.437 120.500 0.078 0.000 2.081 35 R HA -0.132 4.210 4.340 0.003 0.000 0.235 35 R C 2.159 178.496 176.300 0.061 0.000 1.131 35 R CA 1.338 57.475 56.100 0.061 0.000 0.960 35 R CB -0.172 30.140 30.300 0.021 0.000 0.856 35 R HN 0.564 nan 8.270 nan 0.000 0.436 36 E N 0.576 120.800 120.200 0.040 0.000 2.001 36 E HA -0.199 4.153 4.350 0.003 0.000 0.195 36 E C 2.056 178.641 176.600 -0.025 0.000 1.002 36 E CA 1.392 57.796 56.400 0.007 0.000 0.819 36 E CB -0.193 29.504 29.700 -0.005 0.000 0.769 36 E HN 0.270 nan 8.360 nan 0.000 0.454 37 M N -0.279 119.297 119.600 -0.041 0.000 2.260 37 M HA -0.191 4.291 4.480 0.003 0.000 0.261 37 M C 0.923 176.885 176.300 -0.564 0.000 1.066 37 M CA 1.639 56.774 55.300 -0.275 0.000 1.082 37 M CB -0.109 32.337 32.600 -0.258 0.000 1.388 37 M HN 0.198 nan 8.290 nan 0.000 0.419 38 Y N -2.966 117.334 120.300 -0.001 0.000 2.563 38 Y HA 0.251 4.803 4.550 0.003 0.000 0.250 38 Y C 2.168 178.068 175.900 -0.000 0.000 1.126 38 Y CA -0.236 57.866 58.100 0.003 0.000 1.231 38 Y CB 0.123 38.586 38.460 0.005 0.000 1.288 38 Y HN -0.002 nan 8.280 nan 0.000 0.537 39 S N 0.452 116.209 115.700 0.096 0.000 2.400 39 S HA -0.214 4.258 4.470 0.003 0.000 0.232 39 S C 2.232 176.856 174.600 0.039 0.000 1.025 39 S CA 1.531 59.765 58.200 0.056 0.000 0.993 39 S CB -0.149 63.068 63.200 0.028 0.000 0.808 39 S HN 0.562 nan 8.310 nan 0.000 0.478 40 A N 0.710 123.542 122.820 0.020 0.000 1.843 40 A HA 0.036 4.358 4.320 0.003 0.000 0.213 40 A C 2.281 179.881 177.584 0.027 0.000 1.202 40 A CA 1.574 53.617 52.037 0.011 0.000 0.607 40 A CB -1.061 17.931 19.000 -0.013 0.000 0.847 40 A HN 0.512 nan 8.150 nan 0.000 0.445 41 S N 0.145 115.864 115.700 0.032 0.000 2.387 41 S HA -0.153 4.319 4.470 0.003 0.000 0.230 41 S C 0.688 175.342 174.600 0.090 0.000 1.035 41 S CA 1.278 59.517 58.200 0.064 0.000 1.014 41 S CB -0.303 62.955 63.200 0.097 0.000 0.836 41 S HN 0.491 nan 8.310 nan 0.000 0.466 42 K N -0.032 120.429 120.400 0.101 0.000 3.148 42 K HA -0.130 4.192 4.320 0.003 0.000 0.267 42 K C -2.261 174.402 176.600 0.105 0.000 0.996 42 K CA 0.838 57.176 56.287 0.084 0.000 0.737 42 K CB -1.668 30.866 32.500 0.057 0.000 1.308 42 K HN 0.414 nan 8.250 nan 0.000 0.470 43 P HA -0.128 nan 4.420 nan 0.000 0.234 43 P C 0.852 178.247 177.300 0.158 0.000 1.162 43 P CA 0.821 64.014 63.100 0.155 0.000 0.759 43 P CB 0.150 31.964 31.700 0.189 0.000 0.813 44 L N -1.757 119.510 121.223 0.073 0.000 2.857 44 L HA 0.198 4.540 4.340 0.003 0.000 0.249 44 L C 0.937 177.753 176.870 -0.090 0.000 1.172 44 L CA -0.411 54.393 54.840 -0.060 0.000 0.980 44 L CB 0.076 42.030 42.059 -0.176 0.000 1.299 44 L HN -0.229 nan 8.230 nan 0.000 0.535 45 K N 0.964 121.418 120.400 0.090 0.000 2.489 45 K HA 0.131 4.452 4.320 0.003 0.000 0.278 45 K C 1.198 177.912 176.600 0.190 0.000 1.000 45 K CA 1.030 57.369 56.287 0.087 0.000 1.012 45 K CB 0.614 33.180 32.500 0.110 0.000 0.903 45 K HN 0.313 nan 8.250 nan 0.000 0.485 46 G N 1.048 109.888 108.800 0.067 0.000 2.205 46 G HA2 -0.304 3.658 3.960 0.003 0.000 0.261 46 G HA3 -0.304 3.658 3.960 0.003 0.000 0.261 46 G C 0.225 174.996 174.900 -0.214 0.000 0.980 46 G CA 0.364 45.550 45.100 0.143 0.000 0.632 46 G HN 0.849 nan 8.290 nan 0.000 0.533 47 A N 0.170 122.488 122.820 -0.836 0.000 2.328 47 A HA 0.788 5.110 4.320 0.003 0.000 0.284 47 A C 0.530 177.639 177.584 -0.791 0.000 1.160 47 A CA -0.193 50.909 52.037 -1.558 0.000 0.818 47 A CB 0.432 18.229 19.000 -2.005 0.000 1.087 47 A HN 0.414 nan 8.150 nan 0.000 0.504 48 R N 2.581 122.620 120.500 -0.768 0.000 2.335 48 R HA 0.365 4.707 4.340 0.003 0.000 0.302 48 R C -1.130 174.797 176.300 -0.621 0.000 1.147 48 R CA -0.111 55.442 56.100 -0.912 0.000 1.111 48 R CB 0.825 30.151 30.300 -1.623 0.000 1.122 48 R HN 0.726 nan 8.270 nan 0.000 0.557 49 I N 2.052 122.469 120.570 -0.257 0.000 2.416 49 I HA 0.207 4.379 4.170 0.003 0.000 0.288 49 I C 0.522 176.642 176.117 0.005 0.000 1.051 49 I CA -0.159 61.059 61.300 -0.136 0.000 1.375 49 I CB 1.492 39.432 38.000 -0.098 0.000 1.407 49 I HN 0.499 nan 8.210 nan 0.000 0.516 50 A N 5.767 128.506 122.820 -0.135 0.000 2.341 50 A HA 0.655 4.977 4.320 0.003 0.000 0.326 50 A C 0.310 177.579 177.584 -0.524 0.000 1.402 50 A CA -0.436 51.471 52.037 -0.216 0.000 0.957 50 A CB 0.107 18.995 19.000 -0.187 0.000 1.151 50 A HN 0.839 nan 8.150 nan 0.000 0.533 51 G N 0.150 108.369 108.800 -0.969 0.000 2.348 51 G HA2 0.461 4.423 3.960 0.003 0.000 0.312 51 G HA3 0.461 4.423 3.960 0.003 0.000 0.312 51 G C -0.536 173.309 174.900 -1.758 0.000 1.126 51 G CA -0.298 43.603 45.100 -1.998 0.000 0.865 51 G HN 1.033 nan 8.290 nan 0.000 0.474 52 C N 4.743 123.410 119.300 -1.054 0.000 2.653 52 C HA 0.773 5.235 4.460 0.003 0.000 0.291 52 C C -0.661 174.172 174.990 -0.261 0.000 1.064 52 C CA -0.712 57.955 59.018 -0.586 0.000 1.469 52 C CB -1.574 25.931 27.740 -0.392 0.000 1.861 52 C HN 0.688 nan 8.230 nan 0.000 0.434 53 L N 6.121 127.363 121.223 0.032 0.000 2.513 53 L HA 0.497 4.838 4.340 0.003 0.000 0.261 53 L C -0.366 176.670 176.870 0.276 0.000 0.945 53 L CA -0.435 54.533 54.840 0.214 0.000 0.848 53 L CB 1.658 43.972 42.059 0.425 0.000 1.334 53 L HN 0.645 nan 8.230 nan 0.000 0.407 54 H N 4.033 123.233 119.070 0.216 0.000 3.219 54 H HA -0.135 4.423 4.556 0.003 0.000 0.283 54 H C 0.136 175.556 175.328 0.153 0.000 0.894 54 H CA 0.309 56.455 56.048 0.164 0.000 1.406 54 H CB 0.369 30.207 29.762 0.127 0.000 1.349 54 H HN 0.379 nan 8.280 nan 0.000 0.550 55 M N 4.929 124.657 119.600 0.213 0.000 2.775 55 M HA 0.065 4.547 4.480 0.003 0.000 0.313 55 M C 0.007 176.322 176.300 0.025 0.000 1.429 55 M CA -0.225 55.127 55.300 0.087 0.000 1.494 55 M CB -0.597 32.051 32.600 0.080 0.000 1.274 55 M HN 0.674 nan 8.290 nan 0.000 0.491 56 T N -0.023 114.533 114.554 0.004 0.000 2.804 56 T HA 0.534 4.886 4.350 0.003 0.000 0.272 56 T C 0.882 175.511 174.700 -0.119 0.000 0.986 56 T CA -0.717 61.358 62.100 -0.041 0.000 0.999 56 T CB 0.582 69.460 68.868 0.018 0.000 1.307 56 T HN 0.177 nan 8.240 nan 0.000 0.586 57 V N 0.934 120.768 119.914 -0.134 0.000 2.515 57 V HA -0.042 4.080 4.120 0.003 0.000 0.250 57 V C 2.629 178.681 176.094 -0.070 0.000 1.058 57 V CA 1.900 64.108 62.300 -0.154 0.000 1.064 57 V CB -1.129 30.617 31.823 -0.129 0.000 0.675 57 V HN 0.822 nan 8.190 nan 0.000 0.461 58 E N 0.066 120.271 120.200 0.008 0.000 2.152 58 E HA -0.110 4.242 4.350 0.003 0.000 0.192 58 E C 2.292 179.014 176.600 0.204 0.000 0.983 58 E CA 1.432 57.893 56.400 0.102 0.000 0.818 58 E CB -0.525 29.229 29.700 0.090 0.000 0.758 58 E HN 0.513 nan 8.360 nan 0.000 0.467 59 T N 0.422 115.054 114.554 0.131 0.000 2.867 59 T HA -0.081 4.271 4.350 0.003 0.000 0.268 59 T C 1.895 176.361 174.700 -0.390 0.000 1.057 59 T CA 1.018 63.027 62.100 -0.151 0.000 1.136 59 T CB -0.242 68.505 68.868 -0.201 0.000 0.874 59 T HN 0.264 nan 8.240 nan 0.000 0.466 60 A N 1.215 123.869 122.820 -0.275 0.000 1.877 60 A HA -0.070 4.252 4.320 0.003 0.000 0.216 60 A C 2.541 179.978 177.584 -0.245 0.000 1.186 60 A CA 1.441 53.300 52.037 -0.296 0.000 0.620 60 A CB -1.061 17.801 19.000 -0.231 0.000 0.822 60 A HN 0.358 nan 8.150 nan 0.000 0.443 61 V N -0.093 119.732 119.914 -0.148 0.000 2.490 61 V HA -0.226 3.896 4.120 0.003 0.000 0.250 61 V C 2.476 178.490 176.094 -0.134 0.000 1.061 61 V CA 1.874 64.115 62.300 -0.100 0.000 1.064 61 V CB -0.860 30.949 31.823 -0.023 0.000 0.670 61 V HN 0.610 nan 8.190 nan 0.000 0.461 62 L N 0.062 121.161 121.223 -0.207 0.000 2.005 62 L HA -0.081 4.261 4.340 0.003 0.000 0.207 62 L C 2.188 178.837 176.870 -0.368 0.000 1.072 62 L CA 1.811 56.461 54.840 -0.317 0.000 0.744 62 L CB -0.576 41.089 42.059 -0.656 0.000 0.895 62 L HN 0.186 nan 8.230 nan 0.000 0.433 63 I N -0.194 120.052 120.570 -0.540 0.000 2.163 63 I HA -0.319 3.853 4.170 0.003 0.000 0.243 63 I C 2.347 178.307 176.117 -0.261 0.000 1.085 63 I CA 1.753 62.738 61.300 -0.525 0.000 1.347 63 I CB -0.370 37.228 38.000 -0.670 0.000 1.044 63 I HN 0.402 nan 8.210 nan 0.000 0.408 64 E N -0.197 119.871 120.200 -0.219 0.000 2.338 64 E HA -0.142 4.210 4.350 0.003 0.000 0.197 64 E C 1.923 178.462 176.600 -0.102 0.000 1.007 64 E CA 1.159 57.477 56.400 -0.136 0.000 0.849 64 E CB 0.004 29.633 29.700 -0.118 0.000 0.774 64 E HN 0.494 nan 8.360 nan 0.000 0.506 65 T N 0.878 115.363 114.554 -0.115 0.000 2.978 65 T HA 0.028 4.379 4.350 0.003 0.000 0.262 65 T C 1.875 176.532 174.700 -0.071 0.000 1.063 65 T CA 0.374 62.427 62.100 -0.079 0.000 1.140 65 T CB 0.108 68.931 68.868 -0.076 0.000 0.886 65 T HN 0.085 nan 8.240 nan 0.000 0.470 66 L N 0.508 121.677 121.223 -0.090 0.000 2.109 66 L HA 0.002 4.344 4.340 0.003 0.000 0.207 66 L C 2.568 179.402 176.870 -0.060 0.000 1.086 66 L CA 0.650 55.445 54.840 -0.075 0.000 0.760 66 L CB -0.493 41.535 42.059 -0.052 0.000 0.910 66 L HN 0.116 nan 8.230 nan 0.000 0.437 67 V N 0.197 120.079 119.914 -0.053 0.000 2.358 67 V HA -0.264 3.858 4.120 0.003 0.000 0.246 67 V C 2.748 178.826 176.094 -0.027 0.000 1.047 67 V CA 1.775 64.053 62.300 -0.036 0.000 1.035 67 V CB -0.762 31.038 31.823 -0.038 0.000 0.658 67 V HN 0.468 nan 8.190 nan 0.000 0.452 68 A N -0.463 122.340 122.820 -0.028 0.000 2.024 68 A HA -0.132 4.190 4.320 0.003 0.000 0.220 68 A C 1.805 179.394 177.584 0.009 0.000 1.164 68 A CA 1.482 53.513 52.037 -0.010 0.000 0.643 68 A CB -0.427 18.567 19.000 -0.010 0.000 0.806 68 A HN 0.443 nan 8.150 nan 0.000 0.451 69 L N -0.263 120.960 121.223 0.002 0.000 2.645 69 L HA 0.280 4.621 4.340 0.003 0.000 0.234 69 L C 1.202 178.075 176.870 0.005 0.000 1.165 69 L CA 0.586 55.440 54.840 0.022 0.000 0.944 69 L CB -1.073 40.982 42.059 -0.006 0.000 1.149 69 L HN 0.537 nan 8.230 nan 0.000 0.446 70 G N 0.489 109.286 108.800 -0.005 0.000 2.487 70 G HA2 0.120 4.082 3.960 0.003 0.000 0.243 70 G HA3 0.120 4.082 3.960 0.003 0.000 0.243 70 G C -0.049 174.822 174.900 -0.049 0.000 0.918 70 G CA 0.175 45.269 45.100 -0.010 0.000 1.260 70 G HN 0.756 nan 8.290 nan 0.000 0.408 71 A N 1.819 124.603 122.820 -0.061 0.000 2.594 71 A HA 0.770 5.092 4.320 0.003 0.000 0.296 71 A C -0.360 177.200 177.584 -0.040 0.000 1.061 71 A CA -0.643 51.325 52.037 -0.115 0.000 0.689 71 A CB 1.430 20.324 19.000 -0.177 0.000 1.280 71 A HN 0.472 nan 8.150 nan 0.000 0.406 72 E N 0.443 120.631 120.200 -0.021 0.000 2.301 72 E HA 0.589 4.941 4.350 0.003 0.000 0.275 72 E C -0.864 175.903 176.600 0.279 0.000 1.030 72 E CA -0.054 56.450 56.400 0.174 0.000 0.852 72 E CB 1.739 31.629 29.700 0.317 0.000 1.060 72 E HN 0.491 nan 8.360 nan 0.000 0.401 73 V N 3.326 123.411 119.914 0.284 0.000 2.925 73 V HA 0.518 4.640 4.120 0.003 0.000 0.311 73 V C -0.419 175.761 176.094 0.143 0.000 1.104 73 V CA -0.851 61.612 62.300 0.273 0.000 0.954 73 V CB 2.468 34.436 31.823 0.242 0.000 1.022 73 V HN 0.533 nan 8.190 nan 0.000 0.427 74 R N 2.032 122.606 120.500 0.123 0.000 2.510 74 R HA 0.404 4.746 4.340 0.003 0.000 0.294 74 R C -1.705 174.641 176.300 0.077 0.000 1.056 74 R CA -0.341 55.754 56.100 -0.008 0.000 0.918 74 R CB 1.585 31.690 30.300 -0.325 0.000 1.187 74 R HN 0.765 nan 8.270 nan 0.000 0.437 75 W N 2.032 123.322 121.300 -0.017 0.000 2.647 75 W HA 0.547 5.209 4.660 0.003 0.000 0.353 75 W C -0.680 175.839 176.519 0.000 0.000 1.080 75 W CA -0.314 57.008 57.345 -0.037 0.000 1.208 75 W CB 2.295 31.715 29.460 -0.065 0.000 1.396 75 W HN 0.595 nan 8.180 nan 0.000 0.573 76 S N 0.949 116.631 115.700 -0.030 0.000 2.543 76 S HA 0.208 4.680 4.470 0.003 0.000 0.273 76 S C -0.814 173.747 174.600 -0.064 0.000 1.152 76 S CA -0.783 57.384 58.200 -0.056 0.000 0.910 76 S CB 1.605 64.646 63.200 -0.264 0.000 1.105 76 S HN 0.352 nan 8.310 nan 0.000 0.465 77 S N 0.547 116.239 115.700 -0.014 0.000 2.562 77 S HA 0.152 4.624 4.470 0.003 0.000 0.281 77 S C 1.469 176.027 174.600 -0.071 0.000 1.333 77 S CA -0.207 58.008 58.200 0.025 0.000 1.052 77 S CB -0.210 63.024 63.200 0.058 0.000 0.884 77 S HN 1.368 nan 8.310 nan 0.000 0.506 78 C N 4.206 123.464 119.300 -0.069 0.000 2.576 78 C HA 0.389 4.851 4.460 0.003 0.000 0.267 78 C C 0.661 175.763 174.990 0.187 0.000 1.364 78 C CA -0.774 58.240 59.018 -0.007 0.000 1.723 78 C CB -1.898 25.742 27.740 -0.167 0.000 1.778 78 C HN 0.762 nan 8.230 nan 0.000 0.572 79 N N 0.740 119.542 118.700 0.169 0.000 2.284 79 N HA 0.376 5.118 4.740 0.003 0.000 0.289 79 N C 0.526 176.110 175.510 0.124 0.000 1.179 79 N CA -0.511 52.637 53.050 0.163 0.000 0.774 79 N CB 1.668 40.322 38.487 0.278 0.000 1.548 79 N HN 0.385 nan 8.380 nan 0.000 0.473 80 I N -1.378 119.137 120.570 -0.092 0.000 3.059 80 I HA 0.151 4.323 4.170 0.003 0.000 0.270 80 I C 0.186 176.060 176.117 -0.404 0.000 1.238 80 I CA 0.757 61.862 61.300 -0.324 0.000 1.478 80 I CB -0.128 37.477 38.000 -0.658 0.000 1.097 80 I HN 0.176 nan 8.210 nan 0.000 0.455 81 F N 1.288 121.308 119.950 0.116 0.000 2.711 81 F HA 0.157 4.686 4.527 0.003 0.000 0.296 81 F C 2.727 178.602 175.800 0.125 0.000 1.096 81 F CA 0.492 58.562 58.000 0.117 0.000 1.280 81 F CB -0.406 38.655 39.000 0.102 0.000 1.060 81 F HN 0.070 nan 8.300 nan 0.000 0.608 82 S N -0.586 115.306 115.700 0.320 0.000 2.469 82 S HA -0.088 4.384 4.470 0.003 0.000 0.238 82 S C 1.016 175.735 174.600 0.198 0.000 0.998 82 S CA 0.673 59.025 58.200 0.252 0.000 0.957 82 S CB -1.290 62.140 63.200 0.383 0.000 0.764 82 S HN 0.179 nan 8.310 nan 0.000 0.514 83 T N 2.746 117.411 114.554 0.186 0.000 2.903 83 T HA 0.147 4.499 4.350 0.003 0.000 0.314 83 T C -0.160 174.611 174.700 0.120 0.000 1.078 83 T CA 0.182 62.363 62.100 0.135 0.000 1.114 83 T CB 0.511 69.446 68.868 0.111 0.000 0.987 83 T HN 0.450 nan 8.240 nan 0.000 0.548 84 Q N 1.595 121.429 119.800 0.057 0.000 2.523 84 Q HA 0.163 4.505 4.340 0.003 0.000 0.251 84 Q C 0.087 176.082 176.000 -0.009 0.000 1.033 84 Q CA -0.627 55.195 55.803 0.030 0.000 0.746 84 Q CB 1.209 29.905 28.738 -0.070 0.000 1.189 84 Q HN 0.555 nan 8.270 nan 0.000 0.508 85 D N 1.339 121.797 120.400 0.097 0.000 2.218 85 D HA -0.265 4.376 4.640 0.003 0.000 0.194 85 D C 1.710 178.033 176.300 0.038 0.000 1.007 85 D CA 1.840 55.903 54.000 0.105 0.000 0.879 85 D CB 0.136 41.033 40.800 0.162 0.000 0.918 85 D HN 0.684 nan 8.370 nan 0.000 0.449 86 H N -0.375 118.582 119.070 -0.188 0.000 2.436 86 H HA 0.274 4.832 4.556 0.003 0.000 0.294 86 H C 1.889 177.064 175.328 -0.255 0.000 1.048 86 H CA 1.222 57.096 56.048 -0.290 0.000 1.353 86 H CB -0.454 28.864 29.762 -0.739 0.000 1.414 86 H HN 0.092 nan 8.280 nan 0.000 0.536 87 A N 1.954 124.314 122.820 -0.767 0.000 1.873 87 A HA 0.082 4.404 4.320 0.003 0.000 0.215 87 A C 2.775 180.184 177.584 -0.293 0.000 1.186 87 A CA 1.883 53.575 52.037 -0.573 0.000 0.616 87 A CB -1.103 17.590 19.000 -0.512 0.000 0.823 87 A HN 0.568 nan 8.150 nan 0.000 0.442 88 A N -0.137 122.566 122.820 -0.194 0.000 1.972 88 A HA 0.175 4.497 4.320 0.003 0.000 0.219 88 A C 2.456 179.967 177.584 -0.121 0.000 1.169 88 A CA 2.005 53.973 52.037 -0.115 0.000 0.635 88 A CB -0.975 18.017 19.000 -0.014 0.000 0.810 88 A HN 1.012 nan 8.150 nan 0.000 0.446 89 A N 0.231 122.991 122.820 -0.099 0.000 1.841 89 A HA 0.060 4.382 4.320 0.003 0.000 0.216 89 A C 2.581 180.082 177.584 -0.138 0.000 1.199 89 A CA 2.655 54.641 52.037 -0.085 0.000 0.621 89 A CB -1.395 17.595 19.000 -0.017 0.000 0.835 89 A HN 1.210 nan 8.150 nan 0.000 0.445 90 A N -0.050 122.691 122.820 -0.132 0.000 1.869 90 A HA -0.234 4.088 4.320 0.003 0.000 0.218 90 A C 2.129 179.615 177.584 -0.163 0.000 1.203 90 A CA 1.990 53.949 52.037 -0.129 0.000 0.638 90 A CB -0.934 17.987 19.000 -0.131 0.000 0.831 90 A HN 0.561 nan 8.150 nan 0.000 0.450 91 I N -0.437 120.022 120.570 -0.185 0.000 2.315 91 I HA -0.328 3.844 4.170 0.003 0.000 0.251 91 I C 2.851 178.830 176.117 -0.230 0.000 1.125 91 I CA 1.021 62.205 61.300 -0.195 0.000 1.392 91 I CB -0.329 37.547 38.000 -0.206 0.000 1.065 91 I HN 0.427 nan 8.210 nan 0.000 0.424 92 A N 0.371 123.005 122.820 -0.310 0.000 1.840 92 A HA -0.163 4.159 4.320 0.003 0.000 0.214 92 A C 2.314 179.609 177.584 -0.480 0.000 1.198 92 A CA 1.121 52.825 52.037 -0.555 0.000 0.608 92 A CB -0.453 18.018 19.000 -0.882 0.000 0.839 92 A HN 0.116 nan 8.150 nan 0.000 0.443 93 K N 0.219 120.407 120.400 -0.354 0.000 2.228 93 K HA -0.157 4.165 4.320 0.003 0.000 0.205 93 K C 1.764 178.273 176.600 -0.152 0.000 1.045 93 K CA 1.308 57.467 56.287 -0.213 0.000 0.931 93 K CB -0.551 31.873 32.500 -0.128 0.000 0.727 93 K HN 0.452 nan 8.250 nan 0.000 0.458 94 A N -0.218 122.508 122.820 -0.157 0.000 2.235 94 A HA 0.170 4.491 4.320 0.003 0.000 0.208 94 A C 1.044 178.571 177.584 -0.095 0.000 1.172 94 A CA 0.988 52.959 52.037 -0.110 0.000 0.786 94 A CB -0.303 18.630 19.000 -0.112 0.000 0.804 94 A HN 0.375 nan 8.150 nan 0.000 0.479 95 G N -0.740 107.990 108.800 -0.118 0.000 2.256 95 G HA2 -0.203 3.759 3.960 0.003 0.000 0.272 95 G HA3 -0.203 3.759 3.960 0.003 0.000 0.272 95 G C -0.195 174.671 174.900 -0.057 0.000 1.076 95 G CA 0.381 45.441 45.100 -0.067 0.000 0.882 95 G HN 0.513 nan 8.290 nan 0.000 0.497 96 I N 0.277 120.788 120.570 -0.098 0.000 2.466 96 I HA 0.317 4.489 4.170 0.003 0.000 0.289 96 I C -2.323 173.753 176.117 -0.069 0.000 1.026 96 I CA -2.752 58.507 61.300 -0.069 0.000 1.078 96 I CB 2.654 40.605 38.000 -0.082 0.000 1.249 96 I HN -0.157 nan 8.210 nan 0.000 0.429 97 P HA 0.096 nan 4.420 nan 0.000 0.265 97 P C -1.057 176.222 177.300 -0.036 0.000 1.222 97 P CA 0.110 63.201 63.100 -0.015 0.000 0.767 97 P CB 0.356 32.103 31.700 0.079 0.000 0.801 98 V N 4.771 124.510 119.914 -0.291 0.000 2.709 98 V HA 0.458 4.580 4.120 0.003 0.000 0.308 98 V C -0.502 175.304 176.094 -0.480 0.000 1.062 98 V CA -0.408 61.797 62.300 -0.157 0.000 0.901 98 V CB 1.868 33.646 31.823 -0.076 0.000 1.003 98 V HN 0.280 nan 8.190 nan 0.000 0.425 99 F N 2.916 122.908 119.950 0.069 0.000 2.550 99 F HA 0.815 5.344 4.527 0.003 0.000 0.348 99 F C 0.346 176.142 175.800 -0.007 0.000 1.219 99 F CA -0.313 57.739 58.000 0.086 0.000 1.203 99 F CB 1.460 40.397 39.000 -0.105 0.000 1.436 99 F HN 0.620 nan 8.300 nan 0.000 0.541 100 A N 2.127 125.046 122.820 0.167 0.000 2.520 100 A HA 0.891 5.213 4.320 0.003 0.000 0.298 100 A C -1.957 175.770 177.584 0.239 0.000 1.051 100 A CA -0.730 51.327 52.037 0.032 0.000 0.690 100 A CB 1.456 20.491 19.000 0.058 0.000 1.281 100 A HN 0.693 nan 8.150 nan 0.000 0.402 101 W N 0.759 122.136 121.300 0.129 0.000 3.161 101 W HA 0.689 5.351 4.660 0.003 0.000 0.314 101 W C -1.016 175.578 176.519 0.124 0.000 1.245 101 W CA -0.959 56.456 57.345 0.116 0.000 1.191 101 W CB 0.441 29.972 29.460 0.118 0.000 1.392 101 W HN 0.738 nan 8.180 nan 0.000 0.568 102 K N 1.626 122.286 120.400 0.432 0.000 2.414 102 K HA 0.444 4.766 4.320 0.003 0.000 0.272 102 K C 1.026 177.875 176.600 0.415 0.000 0.993 102 K CA 1.139 57.638 56.287 0.354 0.000 0.964 102 K CB 0.320 33.018 32.500 0.330 0.000 0.925 102 K HN 1.444 nan 8.250 nan 0.000 0.487 103 G N 3.567 112.552 108.800 0.308 0.000 2.144 103 G HA2 -0.291 3.671 3.960 0.003 0.000 0.251 103 G HA3 -0.291 3.671 3.960 0.003 0.000 0.251 103 G C -0.445 174.563 174.900 0.181 0.000 0.780 103 G CA 0.905 46.099 45.100 0.158 0.000 1.183 103 G HN 0.661 nan 8.290 nan 0.000 0.345 104 E N 0.385 120.572 120.200 -0.023 0.000 2.250 104 E HA 0.664 5.016 4.350 0.003 0.000 0.265 104 E C 0.646 177.287 176.600 0.069 0.000 1.033 104 E CA -0.467 56.040 56.400 0.179 0.000 0.888 104 E CB 0.963 30.489 29.700 -0.291 0.000 1.151 104 E HN 0.426 nan 8.360 nan 0.000 0.412 105 T N -1.227 113.430 114.554 0.170 0.000 2.913 105 T HA 0.065 4.417 4.350 0.003 0.000 0.287 105 T C 0.676 175.425 174.700 0.082 0.000 1.008 105 T CA -0.651 61.509 62.100 0.100 0.000 1.067 105 T CB 0.971 69.910 68.868 0.118 0.000 0.996 105 T HN 0.376 nan 8.240 nan 0.000 0.513 106 D N 1.454 121.876 120.400 0.036 0.000 2.172 106 D HA -0.159 4.483 4.640 0.003 0.000 0.196 106 D C 1.751 178.119 176.300 0.115 0.000 0.999 106 D CA 1.746 55.764 54.000 0.031 0.000 0.856 106 D CB 0.033 40.834 40.800 0.002 0.000 0.934 106 D HN 0.775 nan 8.370 nan 0.000 0.453 107 E N 0.726 120.994 120.200 0.113 0.000 2.106 107 E HA -0.104 4.248 4.350 0.003 0.000 0.192 107 E C 2.072 178.795 176.600 0.205 0.000 0.984 107 E CA 0.674 57.155 56.400 0.136 0.000 0.806 107 E CB -0.049 29.707 29.700 0.094 0.000 0.750 107 E HN 0.414 nan 8.360 nan 0.000 0.458 108 E N -0.139 120.191 120.200 0.217 0.000 2.047 108 E HA -0.196 4.156 4.350 0.003 0.000 0.191 108 E C 1.801 178.562 176.600 0.267 0.000 0.987 108 E CA 0.865 57.448 56.400 0.305 0.000 0.799 108 E CB -0.248 29.683 29.700 0.386 0.000 0.752 108 E HN 0.282 nan 8.360 nan 0.000 0.449 109 Y N 2.243 122.547 120.300 0.007 0.000 1.993 109 Y HA -0.312 4.240 4.550 0.003 0.000 0.267 109 Y C 2.324 178.216 175.900 -0.013 0.000 1.155 109 Y CA 1.701 59.756 58.100 -0.076 0.000 1.105 109 Y CB -0.499 37.903 38.460 -0.096 0.000 0.960 109 Y HN 0.030 nan 8.280 nan 0.000 0.486 110 L N -0.305 121.074 121.223 0.260 0.000 2.089 110 L HA -0.292 4.050 4.340 0.003 0.000 0.213 110 L C 2.211 179.110 176.870 0.048 0.000 1.079 110 L CA 2.720 57.638 54.840 0.130 0.000 0.758 110 L CB -1.206 40.959 42.059 0.176 0.000 0.891 110 L HN 0.722 nan 8.230 nan 0.000 0.433 111 W N 0.524 121.801 121.300 -0.039 0.000 2.354 111 W HA -0.213 4.449 4.660 0.003 0.000 0.315 111 W C 2.800 179.230 176.519 -0.149 0.000 1.206 111 W CA 2.247 59.562 57.345 -0.050 0.000 1.290 111 W CB -0.830 28.651 29.460 0.034 0.000 1.152 111 W HN 0.229 nan 8.180 nan 0.000 0.489 112 C N 0.623 119.849 119.300 -0.124 0.000 2.376 112 C HA -0.280 4.182 4.460 0.003 0.000 0.275 112 C C 2.730 177.371 174.990 -0.582 0.000 1.200 112 C CA 1.558 60.346 59.018 -0.384 0.000 1.756 112 C CB -1.578 26.020 27.740 -0.238 0.000 2.050 112 C HN 0.406 nan 8.230 nan 0.000 0.460 113 I N 0.841 121.106 120.570 -0.509 0.000 2.118 113 I HA -0.273 3.899 4.170 0.003 0.000 0.241 113 I C 2.590 178.418 176.117 -0.481 0.000 1.070 113 I CA 1.834 62.847 61.300 -0.478 0.000 1.327 113 I CB -0.675 37.082 38.000 -0.405 0.000 1.034 113 I HN 0.485 nan 8.210 nan 0.000 0.405 114 E N 0.357 120.286 120.200 -0.452 0.000 2.171 114 E HA -0.263 4.089 4.350 0.003 0.000 0.197 114 E C 1.971 178.209 176.600 -0.603 0.000 0.997 114 E CA 0.919 57.055 56.400 -0.438 0.000 0.810 114 E CB -0.264 29.251 29.700 -0.309 0.000 0.738 114 E HN 0.566 nan 8.360 nan 0.000 0.467 115 Q N -0.076 119.156 119.800 -0.946 0.000 2.437 115 Q HA -0.070 4.272 4.340 0.003 0.000 0.210 115 Q C 1.983 177.403 176.000 -0.967 0.000 0.972 115 Q CA 1.417 56.466 55.803 -1.257 0.000 0.903 115 Q CB -0.361 26.879 28.738 -2.497 0.000 0.967 115 Q HN 0.441 nan 8.270 nan 0.000 0.486 116 T N -3.607 110.546 114.554 -0.668 0.000 3.060 116 T HA 0.210 4.562 4.350 0.003 0.000 0.249 116 T C 1.858 176.377 174.700 -0.301 0.000 1.079 116 T CA -0.209 61.634 62.100 -0.428 0.000 1.013 116 T CB -0.062 68.606 68.868 -0.333 0.000 0.975 116 T HN 0.070 nan 8.240 nan 0.000 0.518 117 L N 0.246 121.253 121.223 -0.360 0.000 2.083 117 L HA 0.052 4.394 4.340 0.003 0.000 0.209 117 L C 1.128 177.756 176.870 -0.403 0.000 1.083 117 L CA 1.027 55.628 54.840 -0.398 0.000 0.752 117 L CB -0.384 41.333 42.059 -0.569 0.000 0.899 117 L HN 0.407 nan 8.230 nan 0.000 0.433 118 H N -1.449 117.564 119.070 -0.095 0.000 2.466 118 H HA 0.339 4.896 4.556 0.003 0.000 0.338 118 H C -0.650 174.711 175.328 0.056 0.000 1.091 118 H CA -0.647 55.422 56.048 0.035 0.000 1.207 118 H CB 1.582 31.311 29.762 -0.055 0.000 1.466 118 H HN -0.181 nan 8.280 nan 0.000 0.493 119 F N 1.073 121.041 119.950 0.031 0.000 2.450 119 F HA 0.183 4.712 4.527 0.003 0.000 0.361 119 F C 1.424 177.243 175.800 0.032 0.000 1.092 119 F CA -1.022 56.987 58.000 0.014 0.000 1.105 119 F CB 0.578 39.569 39.000 -0.015 0.000 1.458 119 F HN 0.362 nan 8.300 nan 0.000 0.496 120 K N -0.827 119.705 120.400 0.218 0.000 2.410 120 K HA 0.240 4.561 4.320 0.003 0.000 0.200 120 K C -0.510 176.157 176.600 0.112 0.000 1.023 120 K CA 0.489 56.849 56.287 0.122 0.000 1.149 120 K CB -0.208 32.340 32.500 0.080 0.000 0.859 120 K HN 0.316 nan 8.250 nan 0.000 0.514 121 D N 0.442 120.927 120.400 0.142 0.000 2.540 121 D HA 0.224 4.866 4.640 0.003 0.000 0.229 121 D C 0.401 176.746 176.300 0.075 0.000 1.250 121 D CA 0.291 54.343 54.000 0.086 0.000 0.817 121 D CB 1.086 41.926 40.800 0.067 0.000 1.060 121 D HN 0.313 nan 8.370 nan 0.000 0.508 122 G N 1.917 110.789 108.800 0.119 0.000 2.316 122 G HA2 -0.055 3.907 3.960 0.003 0.000 0.349 122 G HA3 -0.055 3.907 3.960 0.003 0.000 0.349 122 G C -3.098 171.911 174.900 0.182 0.000 1.274 122 G CA -0.976 44.197 45.100 0.122 0.000 1.018 122 G HN -0.101 nan 8.290 nan 0.000 0.486 123 P HA 0.525 nan 4.420 nan 0.000 0.282 123 P C 0.637 177.839 177.300 -0.163 0.000 1.287 123 P CA -0.700 62.393 63.100 -0.011 0.000 0.792 123 P CB 0.461 32.087 31.700 -0.124 0.000 1.163 124 L N -0.607 120.487 121.223 -0.215 0.000 2.483 124 L HA 0.267 4.609 4.340 0.003 0.000 0.275 124 L C 0.439 177.159 176.870 -0.249 0.000 1.220 124 L CA -0.081 54.563 54.840 -0.327 0.000 0.833 124 L CB -0.411 41.541 42.059 -0.180 0.000 1.102 124 L HN 0.361 nan 8.230 nan 0.000 0.490 125 N N 0.963 119.497 118.700 -0.276 0.000 2.143 125 N HA 0.309 5.051 4.740 0.003 0.000 0.222 125 N C -0.545 174.916 175.510 -0.082 0.000 1.264 125 N CA -0.244 52.737 53.050 -0.115 0.000 0.897 125 N CB 0.733 39.210 38.487 -0.017 0.000 1.092 125 N HN 0.482 nan 8.380 nan 0.000 0.516 126 M N 0.931 120.423 119.600 -0.179 0.000 2.365 126 M HA 0.435 4.917 4.480 0.003 0.000 0.287 126 M C -1.655 174.546 176.300 -0.165 0.000 1.154 126 M CA -0.471 54.737 55.300 -0.153 0.000 0.941 126 M CB 2.404 34.860 32.600 -0.240 0.000 1.704 126 M HN -0.025 nan 8.290 nan 0.000 0.479 127 I N 3.177 123.666 120.570 -0.135 0.000 2.433 127 I HA 0.526 4.698 4.170 0.003 0.000 0.292 127 I C -0.840 175.177 176.117 -0.166 0.000 1.001 127 I CA -0.752 60.452 61.300 -0.159 0.000 1.119 127 I CB 2.344 40.270 38.000 -0.123 0.000 1.289 127 I HN 0.535 nan 8.210 nan 0.000 0.438 128 L N 6.017 127.100 121.223 -0.233 0.000 2.388 128 L HA 0.491 4.832 4.340 0.003 0.000 0.267 128 L C -1.382 175.345 176.870 -0.238 0.000 0.995 128 L CA -0.249 54.465 54.840 -0.211 0.000 0.864 128 L CB 0.867 42.789 42.059 -0.228 0.000 1.216 128 L HN 0.536 nan 8.230 nan 0.000 0.430 129 D N 2.427 122.744 120.400 -0.139 0.000 2.342 129 D HA 0.249 4.891 4.640 0.003 0.000 0.243 129 D C -0.813 175.470 176.300 -0.029 0.000 1.019 129 D CA -0.097 53.837 54.000 -0.110 0.000 0.864 129 D CB 2.470 43.215 40.800 -0.091 0.000 1.315 129 D HN 0.499 nan 8.370 nan 0.000 0.468 130 D N 1.096 121.490 120.400 -0.011 0.000 2.720 130 D HA 0.300 4.942 4.640 0.003 0.000 0.285 130 D C 0.436 176.783 176.300 0.079 0.000 1.359 130 D CA -0.129 53.905 54.000 0.057 0.000 0.818 130 D CB 0.444 41.292 40.800 0.079 0.000 1.108 130 D HN 0.620 nan 8.370 nan 0.000 0.474 131 G N -0.916 107.925 108.800 0.069 0.000 4.491 131 G HA2 0.100 4.062 3.960 0.003 0.000 0.216 131 G HA3 0.100 4.062 3.960 0.003 0.000 0.216 131 G C 0.993 175.938 174.900 0.076 0.000 0.705 131 G CA 0.201 45.365 45.100 0.108 0.000 0.832 131 G HN 0.382 nan 8.290 nan 0.000 0.602 132 G N 0.654 109.470 108.800 0.027 0.000 2.162 132 G HA2 -0.315 3.646 3.960 0.003 0.000 0.260 132 G HA3 -0.315 3.646 3.960 0.003 0.000 0.260 132 G C 0.717 175.612 174.900 -0.009 0.000 0.976 132 G CA 1.290 46.388 45.100 -0.003 0.000 0.655 132 G HN 0.582 nan 8.290 nan 0.000 0.533 133 D N -0.246 120.161 120.400 0.011 0.000 2.144 133 D HA 0.023 4.665 4.640 0.003 0.000 0.200 133 D C 2.319 178.606 176.300 -0.022 0.000 0.978 133 D CA 0.717 54.737 54.000 0.032 0.000 0.833 133 D CB 0.039 40.912 40.800 0.121 0.000 0.961 133 D HN 0.325 nan 8.370 nan 0.000 0.470 134 L N 0.769 121.945 121.223 -0.079 0.000 2.156 134 L HA -0.058 4.284 4.340 0.003 0.000 0.208 134 L C 1.534 178.350 176.870 -0.090 0.000 1.095 134 L CA 1.582 56.346 54.840 -0.128 0.000 0.770 134 L CB -0.723 41.217 42.059 -0.199 0.000 0.914 134 L HN 0.077 nan 8.230 nan 0.000 0.439 135 T N 0.053 114.557 114.554 -0.083 0.000 2.770 135 T HA -0.100 4.252 4.350 0.003 0.000 0.258 135 T C 1.619 176.274 174.700 -0.074 0.000 1.039 135 T CA 1.549 63.590 62.100 -0.097 0.000 1.143 135 T CB -0.178 68.599 68.868 -0.152 0.000 0.866 135 T HN 0.394 nan 8.240 nan 0.000 0.428 136 N N 1.097 119.763 118.700 -0.058 0.000 2.000 136 N HA -0.118 4.624 4.740 0.003 0.000 0.198 136 N C 1.743 177.277 175.510 0.041 0.000 1.057 136 N CA 1.173 54.215 53.050 -0.013 0.000 0.858 136 N CB -0.419 38.069 38.487 0.000 0.000 1.057 136 N HN 0.071 nan 8.380 nan 0.000 0.423 137 L N 1.398 122.641 121.223 0.033 0.000 2.030 137 L HA -0.255 4.087 4.340 0.003 0.000 0.222 137 L C 1.764 178.697 176.870 0.106 0.000 1.082 137 L CA 1.674 56.548 54.840 0.056 0.000 0.785 137 L CB -0.606 41.474 42.059 0.035 0.000 0.895 137 L HN 0.309 nan 8.230 nan 0.000 0.439 138 I N -1.992 118.643 120.570 0.109 0.000 2.072 138 I HA -0.345 3.826 4.170 0.003 0.000 0.235 138 I C 2.419 178.633 176.117 0.163 0.000 1.058 138 I CA 1.486 62.880 61.300 0.157 0.000 1.320 138 I CB -0.725 37.336 38.000 0.101 0.000 1.047 138 I HN 0.323 nan 8.210 nan 0.000 0.397 139 H N 0.570 119.647 119.070 0.011 0.000 2.330 139 H HA -0.234 4.324 4.556 0.003 0.000 0.290 139 H C 2.316 177.641 175.328 -0.005 0.000 1.111 139 H CA 2.438 58.488 56.048 0.003 0.000 1.226 139 H CB -0.521 29.240 29.762 -0.000 0.000 1.355 139 H HN 0.473 nan 8.280 nan 0.000 0.485 140 T N -3.028 111.592 114.554 0.110 0.000 3.060 140 T HA 0.144 4.496 4.350 0.003 0.000 0.249 140 T C 1.367 176.042 174.700 -0.043 0.000 1.079 140 T CA 0.394 62.511 62.100 0.029 0.000 1.013 140 T CB 0.428 69.315 68.868 0.031 0.000 0.975 140 T HN 0.258 nan 8.240 nan 0.000 0.518 141 K N -0.560 119.786 120.400 -0.090 0.000 2.491 141 K HA 0.197 4.519 4.320 0.003 0.000 0.211 141 K C 0.206 176.426 176.600 -0.633 0.000 1.210 141 K CA -0.173 55.927 56.287 -0.311 0.000 1.003 141 K CB 0.782 33.084 32.500 -0.329 0.000 1.009 141 K HN 0.344 nan 8.250 nan 0.000 0.577 142 H N -0.484 118.584 119.070 -0.004 0.000 2.637 142 H HA 0.182 4.740 4.556 0.003 0.000 0.245 142 H C -2.216 173.097 175.328 -0.026 0.000 1.190 142 H CA -1.486 54.557 56.048 -0.009 0.000 0.934 142 H CB 0.833 30.584 29.762 -0.018 0.000 1.950 142 H HN -0.050 nan 8.280 nan 0.000 0.614 143 P HA -0.257 nan 4.420 nan 0.000 0.219 143 P C 1.487 178.775 177.300 -0.020 0.000 1.151 143 P CA 1.585 64.660 63.100 -0.041 0.000 0.850 143 P CB 0.440 32.107 31.700 -0.056 0.000 0.784 144 Q N -0.364 119.448 119.800 0.019 0.000 1.998 144 Q HA -0.199 4.143 4.340 0.003 0.000 0.209 144 Q C 2.179 178.188 176.000 0.015 0.000 1.002 144 Q CA 1.704 57.523 55.803 0.025 0.000 0.858 144 Q CB -1.645 27.131 28.738 0.062 0.000 0.932 144 Q HN 0.281 nan 8.270 nan 0.000 0.416 145 L N -0.151 121.089 121.223 0.028 0.000 2.189 145 L HA -0.196 4.146 4.340 0.003 0.000 0.214 145 L C 2.038 178.895 176.870 -0.021 0.000 1.097 145 L CA 0.427 55.266 54.840 -0.003 0.000 0.764 145 L CB -0.815 41.222 42.059 -0.036 0.000 0.900 145 L HN 0.221 nan 8.230 nan 0.000 0.436 146 L N 0.138 121.342 121.223 -0.032 0.000 1.976 146 L HA -0.302 4.040 4.340 0.003 0.000 0.223 146 L C 2.704 179.555 176.870 -0.031 0.000 1.081 146 L CA 2.294 57.104 54.840 -0.050 0.000 0.784 146 L CB -1.492 40.491 42.059 -0.128 0.000 0.896 146 L HN 0.332 nan 8.230 nan 0.000 0.438 147 S N -0.338 115.343 115.700 -0.032 0.000 2.462 147 S HA -0.148 4.324 4.470 0.003 0.000 0.243 147 S C 1.789 176.383 174.600 -0.011 0.000 1.003 147 S CA 1.024 59.212 58.200 -0.020 0.000 0.970 147 S CB -0.533 62.656 63.200 -0.019 0.000 0.762 147 S HN 0.674 nan 8.310 nan 0.000 0.510 148 G N 0.408 109.200 108.800 -0.012 0.000 2.683 148 G HA2 0.248 4.210 3.960 0.003 0.000 0.213 148 G HA3 0.248 4.210 3.960 0.003 0.000 0.213 148 G C 0.402 175.300 174.900 -0.003 0.000 1.142 148 G CA -0.267 44.828 45.100 -0.008 0.000 0.793 148 G HN 0.429 nan 8.290 nan 0.000 0.534 149 I N 0.305 120.871 120.570 -0.007 0.000 2.395 149 I HA 0.296 4.468 4.170 0.003 0.000 0.289 149 I C 1.442 177.576 176.117 0.028 0.000 1.023 149 I CA -0.495 60.806 61.300 0.002 0.000 1.350 149 I CB 1.951 39.946 38.000 -0.008 0.000 1.409 149 I HN -0.022 nan 8.210 nan 0.000 0.507 150 R N 3.899 124.439 120.500 0.065 0.000 2.090 150 R HA 0.223 4.565 4.340 0.003 0.000 0.219 150 R C 0.648 176.973 176.300 0.041 0.000 1.100 150 R CA 0.554 56.697 56.100 0.071 0.000 0.991 150 R CB 0.372 30.770 30.300 0.164 0.000 0.893 150 R HN 0.872 nan 8.270 nan 0.000 0.443 151 G N -0.352 108.467 108.800 0.031 0.000 2.695 151 G HA2 0.583 4.545 3.960 0.003 0.000 0.290 151 G HA3 0.583 4.545 3.960 0.003 0.000 0.290 151 G C -1.550 173.327 174.900 -0.037 0.000 1.410 151 G CA -0.734 44.356 45.100 -0.016 0.000 0.844 151 G HN 0.079 nan 8.290 nan 0.000 0.478 152 I N 0.881 121.421 120.570 -0.050 0.000 2.569 152 I HA 0.404 4.576 4.170 0.003 0.000 0.290 152 I C -0.320 175.760 176.117 -0.062 0.000 1.088 152 I CA -0.870 60.394 61.300 -0.060 0.000 1.047 152 I CB 2.676 40.645 38.000 -0.051 0.000 1.237 152 I HN 0.499 nan 8.210 nan 0.000 0.421 153 S N 3.959 119.619 115.700 -0.066 0.000 2.669 153 S HA 0.527 4.999 4.470 0.003 0.000 0.315 153 S C -0.638 173.945 174.600 -0.029 0.000 1.106 153 S CA -0.825 57.347 58.200 -0.047 0.000 1.107 153 S CB 1.555 64.723 63.200 -0.053 0.000 0.990 153 S HN 0.471 nan 8.310 nan 0.000 0.471 154 E N 1.366 121.562 120.200 -0.008 0.000 2.248 154 E HA 0.326 4.677 4.350 0.003 0.000 0.272 154 E C -0.004 176.620 176.600 0.040 0.000 1.008 154 E CA -0.354 56.054 56.400 0.014 0.000 0.856 154 E CB 1.592 31.303 29.700 0.018 0.000 1.120 154 E HN 0.902 nan 8.360 nan 0.000 0.397 155 E N 0.986 121.223 120.200 0.062 0.000 2.676 155 E HA 0.050 4.402 4.350 0.003 0.000 0.225 155 E C -0.652 175.996 176.600 0.081 0.000 0.944 155 E CA 0.074 56.517 56.400 0.073 0.000 1.156 155 E CB 0.677 30.438 29.700 0.102 0.000 1.117 155 E HN 0.460 nan 8.360 nan 0.000 0.523 156 T N -1.965 112.651 114.554 0.103 0.000 2.829 156 T HA 0.269 4.621 4.350 0.003 0.000 0.280 156 T C 1.139 175.937 174.700 0.164 0.000 0.999 156 T CA -0.247 61.931 62.100 0.131 0.000 0.983 156 T CB 1.754 70.745 68.868 0.205 0.000 0.968 156 T HN -0.159 nan 8.240 nan 0.000 0.446 157 T N 2.811 117.459 114.554 0.157 0.000 2.620 157 T HA -0.215 4.136 4.350 0.003 0.000 0.267 157 T C 2.119 176.960 174.700 0.234 0.000 1.044 157 T CA 2.564 64.774 62.100 0.184 0.000 1.161 157 T CB -1.096 67.863 68.868 0.152 0.000 0.862 157 T HN 0.925 nan 8.240 nan 0.000 0.438 158 T N 0.411 115.120 114.554 0.258 0.000 2.915 158 T HA 0.053 4.405 4.350 0.003 0.000 0.269 158 T C 2.196 177.028 174.700 0.221 0.000 1.071 158 T CA 1.086 63.329 62.100 0.238 0.000 1.132 158 T CB -0.750 68.292 68.868 0.291 0.000 0.878 158 T HN 0.509 nan 8.240 nan 0.000 0.479 159 G N 1.356 110.277 108.800 0.201 0.000 2.417 159 G HA2 -0.038 3.924 3.960 0.003 0.000 0.212 159 G HA3 -0.038 3.924 3.960 0.003 0.000 0.212 159 G C 1.611 176.596 174.900 0.142 0.000 1.187 159 G CA 0.561 45.746 45.100 0.142 0.000 0.804 159 G HN 0.411 nan 8.290 nan 0.000 0.534 160 V N 1.064 121.079 119.914 0.169 0.000 2.231 160 V HA -0.322 3.800 4.120 0.003 0.000 0.250 160 V C 2.405 178.671 176.094 0.286 0.000 1.058 160 V CA 2.677 65.086 62.300 0.183 0.000 1.022 160 V CB -1.033 30.943 31.823 0.256 0.000 0.640 160 V HN 0.628 nan 8.190 nan 0.000 0.445 161 H N 0.766 120.003 119.070 0.279 0.000 2.267 161 H HA -0.282 4.276 4.556 0.003 0.000 0.291 161 H C 2.233 177.690 175.328 0.216 0.000 1.094 161 H CA 2.544 58.768 56.048 0.293 0.000 1.227 161 H CB -0.311 29.558 29.762 0.178 0.000 1.351 161 H HN 0.438 nan 8.280 nan 0.000 0.483 162 N N -0.186 118.682 118.700 0.279 0.000 2.258 162 N HA -0.143 4.599 4.740 0.003 0.000 0.187 162 N C 1.889 177.418 175.510 0.032 0.000 1.012 162 N CA 1.338 54.476 53.050 0.147 0.000 0.870 162 N CB -0.257 38.301 38.487 0.118 0.000 0.977 162 N HN 0.468 nan 8.380 nan 0.000 0.434 163 L N -1.137 120.090 121.223 0.007 0.000 1.988 163 L HA -0.172 4.170 4.340 0.003 0.000 0.207 163 L C 1.750 178.567 176.870 -0.087 0.000 1.071 163 L CA 1.121 55.909 54.840 -0.088 0.000 0.744 163 L CB -0.725 41.238 42.059 -0.161 0.000 0.893 163 L HN 0.193 nan 8.230 nan 0.000 0.433 164 Y N 0.490 120.759 120.300 -0.051 0.000 2.181 164 Y HA -0.357 4.195 4.550 0.003 0.000 0.284 164 Y C 2.685 178.518 175.900 -0.111 0.000 1.179 164 Y CA 1.841 59.889 58.100 -0.086 0.000 1.179 164 Y CB -0.461 37.922 38.460 -0.129 0.000 0.973 164 Y HN 0.153 nan 8.280 nan 0.000 0.519 165 K N 0.130 120.530 120.400 -0.001 0.000 1.967 165 K HA -0.205 4.117 4.320 0.003 0.000 0.212 165 K C 2.059 178.667 176.600 0.013 0.000 1.044 165 K CA 1.795 58.068 56.287 -0.024 0.000 0.942 165 K CB -0.357 32.124 32.500 -0.031 0.000 0.726 165 K HN 0.197 nan 8.250 nan 0.000 0.440 166 M N 0.269 119.877 119.600 0.014 0.000 2.116 166 M HA -0.275 4.207 4.480 0.003 0.000 0.255 166 M C 2.433 178.758 176.300 0.041 0.000 1.075 166 M CA 1.916 57.236 55.300 0.034 0.000 1.087 166 M CB -0.484 32.128 32.600 0.019 0.000 1.340 166 M HN 0.338 nan 8.290 nan 0.000 0.402 167 M N 0.850 120.465 119.600 0.026 0.000 2.086 167 M HA -0.043 4.438 4.480 0.003 0.000 0.261 167 M C 2.236 178.556 176.300 0.034 0.000 1.067 167 M CA 2.208 57.525 55.300 0.030 0.000 1.116 167 M CB -0.701 31.904 32.600 0.007 0.000 1.348 167 M HN 0.199 nan 8.290 nan 0.000 0.407 168 A N 0.189 123.031 122.820 0.036 0.000 1.978 168 A HA -0.125 4.197 4.320 0.003 0.000 0.220 168 A C 1.411 179.009 177.584 0.024 0.000 1.170 168 A CA 1.860 53.915 52.037 0.030 0.000 0.636 168 A CB -0.896 18.118 19.000 0.023 0.000 0.810 168 A HN 0.712 nan 8.150 nan 0.000 0.448 169 N N -0.534 118.182 118.700 0.027 0.000 2.279 169 N HA 0.251 4.993 4.740 0.003 0.000 0.226 169 N C 0.883 176.411 175.510 0.030 0.000 1.126 169 N CA 0.658 53.724 53.050 0.027 0.000 0.846 169 N CB 0.153 38.657 38.487 0.028 0.000 1.050 169 N HN 0.514 nan 8.380 nan 0.000 0.502 170 G N 1.038 109.857 108.800 0.032 0.000 2.321 170 G HA2 -0.293 3.669 3.960 0.003 0.000 0.287 170 G HA3 -0.293 3.669 3.960 0.003 0.000 0.287 170 G C 0.781 175.705 174.900 0.040 0.000 1.018 170 G CA 0.700 45.819 45.100 0.032 0.000 0.855 170 G HN 0.461 nan 8.290 nan 0.000 0.507 171 I N -1.243 119.364 120.570 0.063 0.000 2.810 171 I HA 0.231 4.403 4.170 0.003 0.000 0.262 171 I C 1.470 177.686 176.117 0.166 0.000 1.131 171 I CA -0.400 60.956 61.300 0.094 0.000 1.453 171 I CB -0.082 37.988 38.000 0.117 0.000 1.161 171 I HN 0.234 nan 8.210 nan 0.000 0.444 172 L N 2.652 123.984 121.223 0.181 0.000 2.628 172 L HA -0.091 4.251 4.340 0.003 0.000 0.274 172 L C 0.548 177.538 176.870 0.201 0.000 1.209 172 L CA 1.134 56.135 54.840 0.269 0.000 0.930 172 L CB -0.171 41.950 42.059 0.102 0.000 1.183 172 L HN 0.132 nan 8.230 nan 0.000 0.492 173 K N 3.642 124.181 120.400 0.230 0.000 2.478 173 K HA 0.366 4.688 4.320 0.003 0.000 0.205 173 K C -1.189 175.452 176.600 0.068 0.000 1.033 173 K CA -0.142 56.172 56.287 0.045 0.000 1.091 173 K CB 0.689 33.122 32.500 -0.111 0.000 0.844 173 K HN 0.443 nan 8.250 nan 0.000 0.507 174 V N 1.840 121.832 119.914 0.129 0.000 2.888 174 V HA 0.341 4.463 4.120 0.003 0.000 0.309 174 V C -2.622 173.519 176.094 0.079 0.000 1.114 174 V CA -2.286 60.069 62.300 0.092 0.000 0.940 174 V CB 2.112 34.000 31.823 0.109 0.000 1.021 174 V HN 0.002 nan 8.190 nan 0.000 0.426 175 P HA 0.518 nan 4.420 nan 0.000 0.275 175 P C -0.878 176.445 177.300 0.039 0.000 1.227 175 P CA -0.008 63.137 63.100 0.075 0.000 0.781 175 P CB 1.671 33.390 31.700 0.031 0.000 0.906 176 A N 3.410 126.280 122.820 0.083 0.000 2.469 176 A HA 0.757 5.079 4.320 0.003 0.000 0.299 176 A C -0.796 176.839 177.584 0.085 0.000 1.098 176 A CA -0.887 51.168 52.037 0.030 0.000 0.737 176 A CB 1.273 20.267 19.000 -0.010 0.000 1.312 176 A HN 0.484 nan 8.150 nan 0.000 0.414 177 I N 2.082 122.668 120.570 0.027 0.000 2.420 177 I HA 0.165 4.337 4.170 0.003 0.000 0.282 177 I C -0.345 175.827 176.117 0.091 0.000 1.019 177 I CA -0.640 60.710 61.300 0.083 0.000 1.130 177 I CB 1.617 39.596 38.000 -0.035 0.000 1.262 177 I HN 0.731 nan 8.210 nan 0.000 0.454 178 N N 6.413 125.219 118.700 0.177 0.000 2.498 178 N HA 0.030 4.772 4.740 0.003 0.000 0.277 178 N C 0.760 176.276 175.510 0.010 0.000 1.208 178 N CA 0.200 53.324 53.050 0.124 0.000 1.029 178 N CB 0.788 39.445 38.487 0.283 0.000 1.403 178 N HN 0.407 nan 8.380 nan 0.000 0.500 179 V N 3.187 123.105 119.914 0.006 0.000 2.407 179 V HA -0.233 3.889 4.120 0.003 0.000 0.248 179 V C 2.166 178.229 176.094 -0.052 0.000 1.055 179 V CA 1.768 64.058 62.300 -0.017 0.000 1.049 179 V CB -0.921 30.911 31.823 0.015 0.000 0.662 179 V HN 0.749 nan 8.190 nan 0.000 0.455 180 N N 0.604 119.284 118.700 -0.033 0.000 2.258 180 N HA -0.192 4.550 4.740 0.003 0.000 0.187 180 N C 1.018 176.466 175.510 -0.102 0.000 1.012 180 N CA 1.459 54.488 53.050 -0.035 0.000 0.870 180 N CB -0.176 38.317 38.487 0.011 0.000 0.977 180 N HN 0.408 nan 8.380 nan 0.000 0.434 181 D N -0.471 119.782 120.400 -0.245 0.000 2.370 181 D HA 0.124 4.765 4.640 0.003 0.000 0.230 181 D C -0.343 175.780 176.300 -0.295 0.000 1.143 181 D CA 0.134 53.925 54.000 -0.349 0.000 0.834 181 D CB 0.069 40.436 40.800 -0.722 0.000 0.944 181 D HN 0.139 nan 8.370 nan 0.000 0.504 182 S N -0.665 114.931 115.700 -0.173 0.000 2.617 182 S HA 0.158 4.630 4.470 0.003 0.000 0.269 182 S C 1.799 176.359 174.600 -0.066 0.000 1.292 182 S CA -0.787 57.358 58.200 -0.091 0.000 1.010 182 S CB 2.221 65.396 63.200 -0.042 0.000 0.944 182 S HN -0.101 nan 8.310 nan 0.000 0.536 183 V N 1.973 121.845 119.914 -0.070 0.000 2.283 183 V HA -0.160 3.962 4.120 0.003 0.000 0.243 183 V C 2.800 178.873 176.094 -0.034 0.000 1.039 183 V CA 2.188 64.418 62.300 -0.116 0.000 1.016 183 V CB -1.550 30.064 31.823 -0.349 0.000 0.650 183 V HN 1.111 nan 8.190 nan 0.000 0.449 184 T N -1.131 113.428 114.554 0.010 0.000 2.946 184 T HA -0.237 4.115 4.350 0.003 0.000 0.271 184 T C 1.683 176.461 174.700 0.130 0.000 1.104 184 T CA 1.812 63.992 62.100 0.132 0.000 1.114 184 T CB -0.501 68.397 68.868 0.050 0.000 0.867 184 T HN 0.541 nan 8.240 nan 0.000 0.513 185 N N 0.549 119.278 118.700 0.049 0.000 2.436 185 N HA -0.017 4.725 4.740 0.003 0.000 0.178 185 N C 2.086 177.622 175.510 0.043 0.000 1.026 185 N CA 1.170 54.243 53.050 0.037 0.000 0.880 185 N CB 0.010 38.502 38.487 0.007 0.000 1.061 185 N HN 0.431 nan 8.380 nan 0.000 0.434 186 S N 1.018 116.718 115.700 0.000 0.000 2.344 186 S HA -0.052 4.420 4.470 0.003 0.000 0.217 186 S C 1.842 176.400 174.600 -0.069 0.000 1.033 186 S CA 0.987 59.166 58.200 -0.035 0.000 1.017 186 S CB -0.220 62.947 63.200 -0.055 0.000 0.941 186 S HN 0.201 nan 8.310 nan 0.000 0.430 187 K N 0.123 120.460 120.400 -0.105 0.000 2.044 187 K HA -0.080 4.242 4.320 0.003 0.000 0.210 187 K C 1.874 178.240 176.600 -0.389 0.000 1.049 187 K CA 1.511 57.611 56.287 -0.312 0.000 0.927 187 K CB -0.798 31.494 32.500 -0.347 0.000 0.713 187 K HN 0.486 nan 8.250 nan 0.000 0.443 188 F N 1.512 121.376 119.950 -0.144 0.000 2.074 188 F HA -0.161 4.367 4.527 0.003 0.000 0.293 188 F C 2.452 178.222 175.800 -0.050 0.000 1.116 188 F CA 1.505 59.495 58.000 -0.016 0.000 1.212 188 F CB -0.433 38.576 39.000 0.015 0.000 0.998 188 F HN 0.090 nan 8.300 nan 0.000 0.471 189 D N -0.045 120.458 120.400 0.173 0.000 2.182 189 D HA -0.168 4.474 4.640 0.003 0.000 0.201 189 D C 1.442 177.804 176.300 0.103 0.000 0.986 189 D CA 1.523 55.612 54.000 0.148 0.000 0.847 189 D CB -0.287 40.556 40.800 0.073 0.000 0.942 189 D HN 0.429 nan 8.370 nan 0.000 0.467 190 N N -0.800 117.885 118.700 -0.026 0.000 2.420 190 N HA 0.064 4.806 4.740 0.003 0.000 0.185 190 N C 1.854 177.262 175.510 -0.170 0.000 1.033 190 N CA -0.056 52.943 53.050 -0.085 0.000 0.879 190 N CB 0.559 38.981 38.487 -0.108 0.000 1.071 190 N HN 0.087 nan 8.380 nan 0.000 0.437 191 L N 0.249 121.298 121.223 -0.290 0.000 2.056 191 L HA -0.019 4.323 4.340 0.003 0.000 0.202 191 L C 1.950 178.637 176.870 -0.305 0.000 1.086 191 L CA 0.973 55.585 54.840 -0.380 0.000 0.758 191 L CB -0.269 41.416 42.059 -0.623 0.000 0.912 191 L HN 0.098 nan 8.230 nan 0.000 0.446 192 Y N 0.252 120.388 120.300 -0.273 0.000 2.274 192 Y HA -0.097 4.455 4.550 0.003 0.000 0.290 192 Y C 2.446 178.184 175.900 -0.270 0.000 1.145 192 Y CA 0.705 58.632 58.100 -0.290 0.000 1.203 192 Y CB -1.594 36.581 38.460 -0.475 0.000 0.984 192 Y HN 0.223 nan 8.280 nan 0.000 0.533 193 G N -0.826 107.842 108.800 -0.219 0.000 2.453 193 G HA2 -0.244 3.718 3.960 0.003 0.000 0.215 193 G HA3 -0.244 3.718 3.960 0.003 0.000 0.215 193 G C 1.727 176.122 174.900 -0.840 0.000 1.201 193 G CA 1.377 46.006 45.100 -0.784 0.000 0.784 193 G HN 0.475 nan 8.290 nan 0.000 0.545 194 C N -0.165 118.851 119.300 -0.474 0.000 2.432 194 C HA 0.149 4.611 4.460 0.003 0.000 0.280 194 C C 2.759 177.682 174.990 -0.110 0.000 1.353 194 C CA 0.531 59.436 59.018 -0.189 0.000 1.766 194 C CB -0.879 26.813 27.740 -0.081 0.000 1.924 194 C HN 0.520 nan 8.230 nan 0.000 0.509 195 R N 1.125 121.562 120.500 -0.105 0.000 2.092 195 R HA -0.105 4.237 4.340 0.003 0.000 0.231 195 R C 2.062 178.358 176.300 -0.008 0.000 1.119 195 R CA 1.233 57.313 56.100 -0.033 0.000 0.970 195 R CB -0.136 30.164 30.300 -0.000 0.000 0.864 195 R HN 0.545 nan 8.270 nan 0.000 0.440 196 E N -0.257 119.921 120.200 -0.037 0.000 2.216 196 E HA -0.072 4.280 4.350 0.003 0.000 0.192 196 E C 1.273 177.886 176.600 0.021 0.000 0.988 196 E CA 1.318 57.715 56.400 -0.005 0.000 0.834 196 E CB 0.372 30.064 29.700 -0.014 0.000 0.772 196 E HN 0.372 nan 8.360 nan 0.000 0.479 197 S N -0.231 115.471 115.700 0.003 0.000 2.650 197 S HA 0.087 4.558 4.470 0.003 0.000 0.240 197 S C 1.467 176.094 174.600 0.045 0.000 1.007 197 S CA -0.377 57.851 58.200 0.046 0.000 0.984 197 S CB 0.214 63.472 63.200 0.097 0.000 0.910 197 S HN 0.073 nan 8.310 nan 0.000 0.509 198 L N 1.602 122.843 121.223 0.030 0.000 2.034 198 L HA 0.379 4.721 4.340 0.003 0.000 0.203 198 L C 1.860 178.738 176.870 0.014 0.000 1.074 198 L CA 1.587 56.442 54.840 0.024 0.000 0.748 198 L CB -0.785 41.282 42.059 0.014 0.000 0.905 198 L HN 0.263 nan 8.230 nan 0.000 0.439 199 I N 0.585 121.163 120.570 0.013 0.000 2.335 199 I HA -0.259 3.913 4.170 0.003 0.000 0.251 199 I C 2.177 178.268 176.117 -0.043 0.000 1.129 199 I CA 1.581 62.850 61.300 -0.051 0.000 1.402 199 I CB -0.650 37.297 38.000 -0.090 0.000 1.069 199 I HN 0.417 nan 8.210 nan 0.000 0.424 200 D N 0.543 120.951 120.400 0.013 0.000 2.104 200 D HA -0.153 4.489 4.640 0.003 0.000 0.194 200 D C 2.363 178.670 176.300 0.011 0.000 0.994 200 D CA 1.635 55.647 54.000 0.021 0.000 0.830 200 D CB -0.470 40.358 40.800 0.047 0.000 0.959 200 D HN 0.285 nan 8.370 nan 0.000 0.452 201 G N 0.563 109.374 108.800 0.018 0.000 2.446 201 G HA2 -0.211 3.751 3.960 0.003 0.000 0.217 201 G HA3 -0.211 3.751 3.960 0.003 0.000 0.217 201 G C 1.867 176.770 174.900 0.004 0.000 1.168 201 G CA 0.857 45.968 45.100 0.018 0.000 0.771 201 G HN 0.390 nan 8.290 nan 0.000 0.551 202 I N 0.064 120.627 120.570 -0.012 0.000 2.315 202 I HA -0.108 4.064 4.170 0.003 0.000 0.248 202 I C 2.737 178.830 176.117 -0.040 0.000 1.117 202 I CA 0.810 62.095 61.300 -0.025 0.000 1.404 202 I CB -0.212 37.759 38.000 -0.048 0.000 1.071 202 I HN 0.008 nan 8.210 nan 0.000 0.419 203 K N 1.368 121.733 120.400 -0.057 0.000 1.973 203 K HA -0.089 4.233 4.320 0.003 0.000 0.210 203 K C 2.147 178.732 176.600 -0.024 0.000 1.045 203 K CA 1.409 57.660 56.287 -0.059 0.000 0.937 203 K CB -0.607 31.854 32.500 -0.065 0.000 0.721 203 K HN 0.314 nan 8.250 nan 0.000 0.438 204 R N 0.607 121.103 120.500 -0.007 0.000 2.096 204 R HA -0.143 4.199 4.340 0.003 0.000 0.240 204 R C 2.382 178.685 176.300 0.004 0.000 1.139 204 R CA 1.515 57.618 56.100 0.005 0.000 0.952 204 R CB -0.637 29.673 30.300 0.016 0.000 0.854 204 R HN 0.216 nan 8.270 nan 0.000 0.436 205 A N 1.000 123.822 122.820 0.004 0.000 1.828 205 A HA -0.186 4.136 4.320 0.003 0.000 0.215 205 A C 2.349 179.936 177.584 0.005 0.000 1.203 205 A CA 2.331 54.373 52.037 0.007 0.000 0.614 205 A CB -0.967 18.041 19.000 0.013 0.000 0.844 205 A HN 0.526 nan 8.150 nan 0.000 0.445 206 T N -5.295 109.259 114.554 -0.000 0.000 3.037 206 T HA 0.143 4.495 4.350 0.003 0.000 0.252 206 T C 0.432 175.125 174.700 -0.011 0.000 1.073 206 T CA 0.855 62.954 62.100 -0.001 0.000 1.091 206 T CB 0.026 68.896 68.868 0.002 0.000 0.935 206 T HN 0.424 nan 8.240 nan 0.000 0.488 207 D N 0.559 120.946 120.400 -0.021 0.000 2.983 207 D HA -0.134 4.508 4.640 0.003 0.000 0.225 207 D C 0.187 176.467 176.300 -0.033 0.000 1.174 207 D CA 0.520 54.505 54.000 -0.025 0.000 0.831 207 D CB -1.658 39.135 40.800 -0.011 0.000 1.104 207 D HN 0.503 nan 8.370 nan 0.000 0.421 208 V N 0.651 120.540 119.914 -0.041 0.000 3.133 208 V HA 0.260 4.382 4.120 0.003 0.000 0.305 208 V C 0.726 176.778 176.094 -0.070 0.000 1.084 208 V CA -0.341 61.934 62.300 -0.042 0.000 1.089 208 V CB 1.564 33.368 31.823 -0.032 0.000 1.073 208 V HN 0.229 nan 8.190 nan 0.000 0.477 209 M N 5.568 125.135 119.600 -0.054 0.000 2.146 209 M HA 0.316 4.798 4.480 0.003 0.000 0.357 209 M C 0.196 176.450 176.300 -0.077 0.000 1.261 209 M CA -0.240 55.024 55.300 -0.059 0.000 1.106 209 M CB 0.957 33.545 32.600 -0.019 0.000 1.612 209 M HN 0.608 nan 8.290 nan 0.000 0.470 210 I N 3.071 123.560 120.570 -0.135 0.000 2.333 210 I HA 0.067 4.239 4.170 0.003 0.000 0.246 210 I C 1.475 177.586 176.117 -0.009 0.000 1.106 210 I CA 0.573 61.795 61.300 -0.129 0.000 1.411 210 I CB -1.578 36.227 38.000 -0.325 0.000 1.082 210 I HN 0.832 nan 8.210 nan 0.000 0.420 211 A N 0.396 123.248 122.820 0.052 0.000 2.466 211 A HA 0.386 4.708 4.320 0.003 0.000 0.238 211 A C 1.590 179.196 177.584 0.036 0.000 1.074 211 A CA 0.726 52.810 52.037 0.077 0.000 0.774 211 A CB -0.298 18.762 19.000 0.100 0.000 1.015 211 A HN 0.723 nan 8.150 nan 0.000 0.498 212 G N 0.233 109.052 108.800 0.032 0.000 2.257 212 G HA2 -0.284 3.678 3.960 0.003 0.000 0.267 212 G HA3 -0.284 3.678 3.960 0.003 0.000 0.267 212 G C 0.427 175.329 174.900 0.004 0.000 0.984 212 G CA 1.206 46.316 45.100 0.016 0.000 0.626 212 G HN 0.879 nan 8.290 nan 0.000 0.540 213 K N -0.118 120.281 120.400 -0.001 0.000 2.098 213 K HA 0.599 4.921 4.320 0.003 0.000 0.261 213 K C 0.072 176.652 176.600 -0.034 0.000 0.987 213 K CA -0.667 55.608 56.287 -0.020 0.000 0.916 213 K CB 1.946 34.428 32.500 -0.029 0.000 1.039 213 K HN -0.017 nan 8.250 nan 0.000 0.455 214 V N 2.786 122.664 119.914 -0.059 0.000 2.368 214 V HA 0.316 4.438 4.120 0.003 0.000 0.266 214 V C -0.350 175.644 176.094 -0.167 0.000 1.045 214 V CA -0.532 61.713 62.300 -0.090 0.000 0.899 214 V CB 0.880 32.647 31.823 -0.092 0.000 1.006 214 V HN 0.830 nan 8.190 nan 0.000 0.470 215 A N 5.677 128.400 122.820 -0.162 0.000 2.288 215 A HA 0.765 5.086 4.320 0.003 0.000 0.320 215 A C -0.563 176.849 177.584 -0.286 0.000 1.217 215 A CA -0.478 51.421 52.037 -0.231 0.000 0.840 215 A CB 1.216 20.135 19.000 -0.134 0.000 1.179 215 A HN 0.593 nan 8.150 nan 0.000 0.504 216 V N 3.445 123.075 119.914 -0.473 0.000 2.407 216 V HA 0.378 4.500 4.120 0.003 0.000 0.278 216 V C -0.275 175.687 176.094 -0.220 0.000 1.037 216 V CA -0.286 61.779 62.300 -0.390 0.000 0.900 216 V CB 1.347 32.820 31.823 -0.583 0.000 0.983 216 V HN 0.603 nan 8.190 nan 0.000 0.459 217 V N 4.560 124.389 119.914 -0.142 0.000 2.376 217 V HA 0.612 4.734 4.120 0.003 0.000 0.287 217 V C 0.390 176.458 176.094 -0.044 0.000 1.015 217 V CA -0.691 61.560 62.300 -0.081 0.000 0.834 217 V CB 1.625 33.390 31.823 -0.097 0.000 1.001 217 V HN 0.935 nan 8.190 nan 0.000 0.428 218 A N 4.010 126.822 122.820 -0.012 0.000 2.310 218 A HA 0.781 5.103 4.320 0.003 0.000 0.300 218 A C 0.727 178.318 177.584 0.011 0.000 1.269 218 A CA 0.422 52.458 52.037 -0.001 0.000 0.909 218 A CB -0.186 18.816 19.000 0.004 0.000 1.144 218 A HN 2.015 nan 8.150 nan 0.000 0.540 219 G N 0.845 109.661 108.800 0.028 0.000 3.233 219 G HA2 -0.049 3.913 3.960 0.003 0.000 0.686 219 G HA3 -0.049 3.913 3.960 0.003 0.000 0.686 219 G C -0.611 174.339 174.900 0.083 0.000 1.153 219 G CA -0.383 44.743 45.100 0.044 0.000 0.853 219 G HN 1.174 nan 8.290 nan 0.000 0.582 220 Y N 2.882 123.154 120.300 -0.046 0.000 2.708 220 Y HA 0.480 5.031 4.550 0.003 0.000 0.287 220 Y C 1.602 177.479 175.900 -0.038 0.000 1.145 220 Y CA 0.327 58.395 58.100 -0.052 0.000 1.249 220 Y CB -0.011 38.426 38.460 -0.038 0.000 1.152 220 Y HN 0.904 nan 8.280 nan 0.000 0.532 221 G N 0.132 108.862 108.800 -0.117 0.000 2.447 221 G HA2 -0.114 3.848 3.960 0.003 0.000 0.269 221 G HA3 -0.114 3.848 3.960 0.003 0.000 0.269 221 G C 0.733 175.484 174.900 -0.248 0.000 1.455 221 G CA 0.303 45.322 45.100 -0.135 0.000 1.061 221 G HN 0.238 nan 8.290 nan 0.000 0.545 222 D N -1.255 119.031 120.400 -0.190 0.000 2.077 222 D HA -0.111 4.531 4.640 0.003 0.000 0.196 222 D C 2.840 179.000 176.300 -0.234 0.000 0.986 222 D CA 1.044 54.907 54.000 -0.229 0.000 0.829 222 D CB -0.585 40.103 40.800 -0.187 0.000 0.983 222 D HN 0.042 nan 8.370 nan 0.000 0.453 223 V N 1.204 121.017 119.914 -0.169 0.000 2.252 223 V HA -0.242 3.880 4.120 0.003 0.000 0.249 223 V C 2.558 178.560 176.094 -0.154 0.000 1.056 223 V CA 2.208 64.425 62.300 -0.138 0.000 1.022 223 V CB -1.155 30.615 31.823 -0.088 0.000 0.641 223 V HN 0.268 nan 8.190 nan 0.000 0.445 224 G N -0.743 107.958 108.800 -0.165 0.000 2.442 224 G HA2 -0.274 3.688 3.960 0.003 0.000 0.219 224 G HA3 -0.274 3.688 3.960 0.003 0.000 0.219 224 G C 1.670 176.404 174.900 -0.278 0.000 1.141 224 G CA 1.025 46.026 45.100 -0.165 0.000 0.763 224 G HN 0.485 nan 8.290 nan 0.000 0.554 225 K N -0.040 120.068 120.400 -0.487 0.000 2.026 225 K HA -0.050 4.271 4.320 0.003 0.000 0.208 225 K C 2.787 179.250 176.600 -0.229 0.000 1.048 225 K CA 1.079 57.018 56.287 -0.580 0.000 0.929 225 K CB -0.470 31.655 32.500 -0.624 0.000 0.713 225 K HN 0.270 nan 8.250 nan 0.000 0.439 226 G N 0.633 109.318 108.800 -0.190 0.000 2.422 226 G HA2 -0.248 3.714 3.960 0.003 0.000 0.218 226 G HA3 -0.248 3.714 3.960 0.003 0.000 0.218 226 G C 1.585 176.452 174.900 -0.056 0.000 1.146 226 G CA 0.961 45.999 45.100 -0.103 0.000 0.769 226 G HN 0.329 nan 8.290 nan 0.000 0.547 227 C N 0.785 120.041 119.300 -0.074 0.000 2.457 227 C HA 0.273 4.735 4.460 0.003 0.000 0.278 227 C C 3.498 178.468 174.990 -0.034 0.000 1.309 227 C CA 0.634 59.627 59.018 -0.041 0.000 1.735 227 C CB -0.813 26.897 27.740 -0.050 0.000 1.992 227 C HN 0.553 nan 8.230 nan 0.000 0.493 228 A N -0.176 122.600 122.820 -0.073 0.000 1.969 228 A HA -0.237 4.085 4.320 0.003 0.000 0.218 228 A C 2.161 179.766 177.584 0.035 0.000 1.169 228 A CA 1.715 53.675 52.037 -0.127 0.000 0.635 228 A CB -0.635 18.198 19.000 -0.280 0.000 0.810 228 A HN 0.737 nan 8.150 nan 0.000 0.445 229 Q N -0.807 119.049 119.800 0.093 0.000 2.212 229 Q HA 0.048 4.390 4.340 0.003 0.000 0.199 229 Q C 2.124 178.187 176.000 0.105 0.000 0.950 229 Q CA 0.995 56.889 55.803 0.152 0.000 0.863 229 Q CB -0.241 28.565 28.738 0.113 0.000 0.944 229 Q HN 0.582 nan 8.270 nan 0.000 0.465 230 A N 0.984 123.853 122.820 0.082 0.000 1.855 230 A HA -0.133 4.189 4.320 0.003 0.000 0.215 230 A C 2.015 179.722 177.584 0.205 0.000 1.191 230 A CA 1.108 53.215 52.037 0.116 0.000 0.613 230 A CB -0.739 18.322 19.000 0.101 0.000 0.829 230 A HN 0.424 nan 8.150 nan 0.000 0.442 231 L N -1.165 120.151 121.223 0.154 0.000 2.083 231 L HA -0.148 4.193 4.340 0.003 0.000 0.209 231 L C 2.797 179.778 176.870 0.186 0.000 1.083 231 L CA 1.695 56.633 54.840 0.164 0.000 0.752 231 L CB -0.472 41.619 42.059 0.054 0.000 0.899 231 L HN 0.438 nan 8.230 nan 0.000 0.433 232 R N 0.432 121.030 120.500 0.163 0.000 2.090 232 R HA -0.099 4.243 4.340 0.003 0.000 0.228 232 R C 2.272 178.634 176.300 0.104 0.000 1.110 232 R CA 1.182 57.379 56.100 0.161 0.000 0.973 232 R CB -0.380 30.062 30.300 0.237 0.000 0.869 232 R HN 0.364 nan 8.270 nan 0.000 0.440 233 G N -0.300 108.538 108.800 0.064 0.000 2.479 233 G HA2 -0.244 3.718 3.960 0.003 0.000 0.220 233 G HA3 -0.244 3.718 3.960 0.003 0.000 0.220 233 G C 1.022 175.840 174.900 -0.136 0.000 1.115 233 G CA 0.381 45.446 45.100 -0.058 0.000 0.757 233 G HN 0.276 nan 8.290 nan 0.000 0.560 234 F N 0.348 120.307 119.950 0.014 0.000 2.512 234 F HA 0.291 4.820 4.527 0.003 0.000 0.296 234 F C 2.191 177.995 175.800 0.007 0.000 1.110 234 F CA 1.002 59.007 58.000 0.007 0.000 1.446 234 F CB 0.533 39.536 39.000 0.005 0.000 1.092 234 F HN 0.290 nan 8.300 nan 0.000 0.554 235 G N -0.669 108.231 108.800 0.166 0.000 2.205 235 G HA2 0.005 3.967 3.960 0.003 0.000 0.180 235 G HA3 0.005 3.967 3.960 0.003 0.000 0.180 235 G C 0.258 175.211 174.900 0.088 0.000 1.004 235 G CA -0.289 44.873 45.100 0.103 0.000 0.670 235 G HN 0.528 nan 8.290 nan 0.000 0.496 236 A N -0.054 122.827 122.820 0.103 0.000 2.287 236 A HA 0.806 5.128 4.320 0.003 0.000 0.273 236 A C 0.603 178.219 177.584 0.053 0.000 1.091 236 A CA 0.320 52.391 52.037 0.057 0.000 0.817 236 A CB 0.457 19.480 19.000 0.038 0.000 1.069 236 A HN 0.889 nan 8.150 nan 0.000 0.492 237 R N 1.186 121.701 120.500 0.025 0.000 2.215 237 R HA 0.494 4.835 4.340 0.003 0.000 0.337 237 R C -1.434 174.876 176.300 0.017 0.000 1.010 237 R CA -0.305 55.815 56.100 0.033 0.000 0.871 237 R CB 0.345 30.652 30.300 0.011 0.000 1.134 237 R HN 0.454 nan 8.270 nan 0.000 0.477 238 V N 6.514 126.469 119.914 0.068 0.000 2.509 238 V HA 0.373 4.495 4.120 0.003 0.000 0.284 238 V C 0.467 176.555 176.094 -0.010 0.000 1.047 238 V CA -0.523 61.772 62.300 -0.010 0.000 0.952 238 V CB 1.342 33.115 31.823 -0.083 0.000 0.988 238 V HN 0.703 nan 8.190 nan 0.000 0.469 239 I N 5.003 125.516 120.570 -0.094 0.000 2.509 239 I HA 0.534 4.706 4.170 0.003 0.000 0.293 239 I C -0.634 175.409 176.117 -0.123 0.000 1.020 239 I CA -0.446 60.805 61.300 -0.083 0.000 1.088 239 I CB 2.100 40.046 38.000 -0.090 0.000 1.267 239 I HN 0.447 nan 8.210 nan 0.000 0.430 240 I N 4.163 124.668 120.570 -0.109 0.000 2.530 240 I HA 0.393 4.565 4.170 0.003 0.000 0.297 240 I C -0.033 176.043 176.117 -0.069 0.000 1.011 240 I CA -0.460 60.775 61.300 -0.108 0.000 1.107 240 I CB 2.435 40.335 38.000 -0.166 0.000 1.285 240 I HN 0.554 nan 8.210 nan 0.000 0.436 241 T N 1.659 116.187 114.554 -0.044 0.000 2.829 241 T HA 0.652 5.004 4.350 0.003 0.000 0.280 241 T C -0.600 174.097 174.700 -0.004 0.000 0.999 241 T CA -0.661 61.422 62.100 -0.029 0.000 0.983 241 T CB 2.259 71.108 68.868 -0.032 0.000 0.968 241 T HN 0.472 nan 8.240 nan 0.000 0.446 242 E N 1.376 121.575 120.200 -0.002 0.000 2.412 242 E HA 0.380 4.731 4.350 0.003 0.000 0.279 242 E C 0.329 176.936 176.600 0.013 0.000 0.984 242 E CA -0.611 55.800 56.400 0.018 0.000 0.788 242 E CB 2.230 31.948 29.700 0.030 0.000 1.277 242 E HN 0.840 nan 8.360 nan 0.000 0.455 243 I N -2.658 117.924 120.570 0.020 0.000 4.139 243 I HA 0.348 4.520 4.170 0.003 0.000 0.320 243 I C 0.631 176.759 176.117 0.018 0.000 1.290 243 I CA -0.133 61.176 61.300 0.015 0.000 1.253 243 I CB 0.634 38.644 38.000 0.016 0.000 1.122 243 I HN 0.084 nan 8.210 nan 0.000 0.421 244 D N 3.879 124.295 120.400 0.026 0.000 2.316 244 D HA 0.208 4.850 4.640 0.003 0.000 0.245 244 D C -1.511 174.804 176.300 0.025 0.000 1.171 244 D CA -2.301 51.715 54.000 0.027 0.000 0.856 244 D CB 1.769 42.590 40.800 0.036 0.000 1.090 244 D HN 0.030 nan 8.370 nan 0.000 0.476 245 P HA -0.084 nan 4.420 nan 0.000 0.222 245 P C 1.683 178.992 177.300 0.014 0.000 1.147 245 P CA 0.702 63.808 63.100 0.010 0.000 0.790 245 P CB 0.532 32.235 31.700 0.006 0.000 0.780 246 I N -0.238 120.346 120.570 0.023 0.000 2.333 246 I HA -0.145 4.027 4.170 0.003 0.000 0.246 246 I C 2.333 178.482 176.117 0.053 0.000 1.106 246 I CA 0.955 62.272 61.300 0.029 0.000 1.411 246 I CB -0.629 37.388 38.000 0.028 0.000 1.082 246 I HN -0.065 nan 8.210 nan 0.000 0.420 247 N N 1.387 120.134 118.700 0.078 0.000 2.142 247 N HA -0.124 4.618 4.740 0.003 0.000 0.186 247 N C 1.991 177.557 175.510 0.094 0.000 1.023 247 N CA 1.562 54.708 53.050 0.161 0.000 0.852 247 N CB -0.181 38.416 38.487 0.183 0.000 0.998 247 N HN 0.310 nan 8.380 nan 0.000 0.424 248 A N 1.405 124.240 122.820 0.025 0.000 1.940 248 A HA -0.116 4.206 4.320 0.003 0.000 0.219 248 A C 2.246 179.789 177.584 -0.068 0.000 1.176 248 A CA 0.959 52.969 52.037 -0.046 0.000 0.631 248 A CB -0.572 18.413 19.000 -0.024 0.000 0.814 248 A HN 0.201 nan 8.150 nan 0.000 0.446 249 L N -0.518 120.689 121.223 -0.027 0.000 2.044 249 L HA -0.143 4.199 4.340 0.003 0.000 0.205 249 L C 2.464 179.313 176.870 -0.035 0.000 1.075 249 L CA 2.259 57.083 54.840 -0.028 0.000 0.747 249 L CB -0.811 41.243 42.059 -0.007 0.000 0.903 249 L HN 0.507 nan 8.230 nan 0.000 0.435 250 Q N -0.717 119.085 119.800 0.004 0.000 2.047 250 Q HA -0.323 4.019 4.340 0.003 0.000 0.211 250 Q C 2.214 178.173 176.000 -0.068 0.000 1.005 250 Q CA 2.501 58.335 55.803 0.052 0.000 0.866 250 Q CB -0.466 28.406 28.738 0.223 0.000 0.938 250 Q HN 0.706 nan 8.270 nan 0.000 0.414 251 A N 0.710 123.295 122.820 -0.391 0.000 1.873 251 A HA -0.242 4.080 4.320 0.003 0.000 0.218 251 A C 2.276 179.759 177.584 -0.169 0.000 1.193 251 A CA 2.071 53.740 52.037 -0.613 0.000 0.629 251 A CB -1.183 17.274 19.000 -0.904 0.000 0.826 251 A HN 0.517 nan 8.150 nan 0.000 0.447 252 A N -1.344 121.395 122.820 -0.136 0.000 2.024 252 A HA -0.121 4.201 4.320 0.003 0.000 0.220 252 A C 1.976 179.508 177.584 -0.086 0.000 1.164 252 A CA 1.886 53.873 52.037 -0.084 0.000 0.643 252 A CB -0.458 18.503 19.000 -0.065 0.000 0.806 252 A HN 0.465 nan 8.150 nan 0.000 0.451 253 M N -0.624 118.931 119.600 -0.076 0.000 2.618 253 M HA 0.079 4.561 4.480 0.003 0.000 0.240 253 M C 0.590 176.837 176.300 -0.088 0.000 1.123 253 M CA 0.742 56.005 55.300 -0.063 0.000 1.060 253 M CB -0.425 32.157 32.600 -0.029 0.000 1.535 253 M HN 0.224 nan 8.290 nan 0.000 0.507 254 E N -0.344 119.768 120.200 -0.148 0.000 2.538 254 E HA 0.320 4.672 4.350 0.003 0.000 0.207 254 E C 1.338 177.657 176.600 -0.469 0.000 1.002 254 E CA 0.250 56.495 56.400 -0.258 0.000 0.952 254 E CB 0.436 30.001 29.700 -0.226 0.000 1.031 254 E HN 0.540 nan 8.360 nan 0.000 0.476 255 G N 0.591 109.194 108.800 -0.329 0.000 2.195 255 G HA2 -0.293 3.669 3.960 0.003 0.000 0.246 255 G HA3 -0.293 3.669 3.960 0.003 0.000 0.246 255 G C 0.080 174.827 174.900 -0.255 0.000 0.984 255 G CA 0.064 44.989 45.100 -0.291 0.000 0.633 255 G HN 0.182 nan 8.290 nan 0.000 0.525 256 Y N 0.921 121.167 120.300 -0.089 0.000 2.281 256 Y HA 0.559 5.111 4.550 0.003 0.000 0.337 256 Y C 0.930 176.769 175.900 -0.103 0.000 1.304 256 Y CA -0.464 57.577 58.100 -0.098 0.000 1.465 256 Y CB 0.526 38.900 38.460 -0.143 0.000 1.350 256 Y HN 0.235 nan 8.280 nan 0.000 0.575 257 E N 0.812 121.070 120.200 0.097 0.000 2.158 257 E HA 0.550 4.902 4.350 0.003 0.000 0.271 257 E C -1.872 174.721 176.600 -0.012 0.000 0.911 257 E CA -0.600 55.810 56.400 0.016 0.000 0.767 257 E CB 1.186 30.888 29.700 0.004 0.000 1.120 257 E HN 0.434 nan 8.360 nan 0.000 0.405 258 V N 3.865 123.760 119.914 -0.031 0.000 2.435 258 V HA 0.532 4.654 4.120 0.003 0.000 0.290 258 V C 0.202 176.275 176.094 -0.036 0.000 1.030 258 V CA -0.391 61.880 62.300 -0.047 0.000 0.881 258 V CB 1.416 33.203 31.823 -0.060 0.000 0.983 258 V HN 0.849 nan 8.190 nan 0.000 0.445 259 T N 2.085 116.617 114.554 -0.037 0.000 2.665 259 T HA 0.486 4.838 4.350 0.003 0.000 0.303 259 T C -0.414 174.267 174.700 -0.031 0.000 1.334 259 T CA 0.157 62.239 62.100 -0.029 0.000 1.011 259 T CB 1.873 70.725 68.868 -0.027 0.000 1.573 259 T HN 0.892 nan 8.240 nan 0.000 0.492 260 T N 0.856 115.394 114.554 -0.026 0.000 2.913 260 T HA 0.387 4.739 4.350 0.003 0.000 0.287 260 T C 1.443 176.111 174.700 -0.054 0.000 1.008 260 T CA -0.510 61.573 62.100 -0.029 0.000 1.067 260 T CB 0.904 69.764 68.868 -0.012 0.000 0.996 260 T HN 0.569 nan 8.240 nan 0.000 0.513 261 M N 1.375 120.920 119.600 -0.090 0.000 2.106 261 M HA -0.091 4.391 4.480 0.003 0.000 0.259 261 M C 1.165 177.310 176.300 -0.258 0.000 1.068 261 M CA 1.751 56.923 55.300 -0.214 0.000 1.100 261 M CB -1.312 31.073 32.600 -0.359 0.000 1.351 261 M HN 0.775 nan 8.290 nan 0.000 0.404 262 D N 0.101 120.439 120.400 -0.103 0.000 2.108 262 D HA -0.193 4.449 4.640 0.003 0.000 0.190 262 D C 1.980 178.282 176.300 0.004 0.000 0.995 262 D CA 1.808 55.824 54.000 0.027 0.000 0.834 262 D CB -0.458 40.386 40.800 0.074 0.000 0.967 262 D HN 0.423 nan 8.370 nan 0.000 0.446 263 E N 0.351 120.550 120.200 -0.003 0.000 2.077 263 E HA -0.124 4.228 4.350 0.003 0.000 0.193 263 E C 2.136 178.737 176.600 0.002 0.000 0.989 263 E CA 1.028 57.429 56.400 0.003 0.000 0.800 263 E CB -0.400 29.298 29.700 -0.003 0.000 0.746 263 E HN 0.261 nan 8.360 nan 0.000 0.452 264 A N 1.616 124.426 122.820 -0.017 0.000 1.902 264 A HA -0.210 4.111 4.320 0.003 0.000 0.217 264 A C 2.653 180.279 177.584 0.069 0.000 1.181 264 A CA 1.767 53.799 52.037 -0.007 0.000 0.623 264 A CB -1.257 17.721 19.000 -0.038 0.000 0.818 264 A HN 0.546 nan 8.150 nan 0.000 0.443 265 C N -0.262 119.084 119.300 0.078 0.000 2.393 265 C HA -0.115 4.347 4.460 0.003 0.000 0.292 265 C C 2.252 177.358 174.990 0.194 0.000 1.347 265 C CA 1.176 60.298 59.018 0.172 0.000 1.810 265 C CB -1.497 26.187 27.740 -0.095 0.000 1.899 265 C HN 0.607 nan 8.230 nan 0.000 0.532 266 K N 0.691 121.160 120.400 0.116 0.000 2.137 266 K HA 0.014 4.336 4.320 0.003 0.000 0.202 266 K C 2.230 178.890 176.600 0.100 0.000 1.052 266 K CA 1.197 57.545 56.287 0.102 0.000 0.961 266 K CB -0.180 32.359 32.500 0.065 0.000 0.741 266 K HN 0.577 nan 8.250 nan 0.000 0.452 267 E N 1.118 121.360 120.200 0.070 0.000 2.086 267 E HA -0.010 4.341 4.350 0.003 0.000 0.190 267 E C 1.046 177.639 176.600 -0.011 0.000 0.975 267 E CA 0.210 56.623 56.400 0.022 0.000 0.813 267 E CB -0.073 29.617 29.700 -0.016 0.000 0.768 267 E HN 0.266 nan 8.360 nan 0.000 0.457 268 G N 1.320 110.077 108.800 -0.072 0.000 2.464 268 G HA2 -0.145 3.817 3.960 0.003 0.000 0.231 268 G HA3 -0.145 3.817 3.960 0.003 0.000 0.231 268 G C 0.471 175.308 174.900 -0.106 0.000 1.267 268 G CA -0.156 44.715 45.100 -0.380 0.000 0.863 268 G HN 0.153 nan 8.290 nan 0.000 0.559 269 N N -0.079 118.512 118.700 -0.182 0.000 2.445 269 N HA 0.142 4.884 4.740 0.003 0.000 0.204 269 N C 0.465 175.995 175.510 0.033 0.000 1.098 269 N CA 0.325 53.374 53.050 -0.002 0.000 0.859 269 N CB 0.741 39.209 38.487 -0.032 0.000 1.249 269 N HN 0.432 nan 8.380 nan 0.000 0.462 270 I N 0.470 120.953 120.570 -0.146 0.000 2.608 270 I HA 0.373 4.545 4.170 0.003 0.000 0.295 270 I C -1.450 174.505 176.117 -0.270 0.000 1.049 270 I CA -0.671 60.600 61.300 -0.049 0.000 1.063 270 I CB 2.065 40.023 38.000 -0.071 0.000 1.248 270 I HN -0.252 nan 8.210 nan 0.000 0.424 271 F N 4.489 124.433 119.950 -0.010 0.000 2.553 271 F HA 0.458 4.987 4.527 0.003 0.000 0.335 271 F C -0.339 175.451 175.800 -0.018 0.000 1.148 271 F CA -0.741 57.243 58.000 -0.026 0.000 0.963 271 F CB 1.873 40.851 39.000 -0.036 0.000 1.217 271 F HN -0.058 nan 8.300 nan 0.000 0.441 272 V N 2.138 122.104 119.914 0.087 0.000 2.417 272 V HA 0.538 4.660 4.120 0.003 0.000 0.291 272 V C -0.143 175.982 176.094 0.051 0.000 1.024 272 V CA -0.828 61.508 62.300 0.059 0.000 0.861 272 V CB 1.948 33.777 31.823 0.010 0.000 0.985 272 V HN 0.765 nan 8.190 nan 0.000 0.436 273 T N -0.044 114.543 114.554 0.056 0.000 2.749 273 T HA 0.406 4.758 4.350 0.003 0.000 0.287 273 T C 0.464 175.181 174.700 0.028 0.000 0.970 273 T CA -0.098 62.027 62.100 0.042 0.000 0.980 273 T CB 1.166 70.063 68.868 0.048 0.000 0.924 273 T HN 0.806 nan 8.240 nan 0.000 0.456 274 T N -0.143 114.419 114.554 0.014 0.000 3.269 274 T HA 0.353 4.705 4.350 0.003 0.000 0.269 274 T C 0.414 175.118 174.700 0.007 0.000 0.993 274 T CA -0.546 61.554 62.100 0.001 0.000 0.909 274 T CB -0.464 68.389 68.868 -0.026 0.000 1.115 274 T HN 0.709 nan 8.240 nan 0.000 0.543 275 T N -0.730 113.840 114.554 0.027 0.000 2.938 275 T HA 0.659 5.011 4.350 0.003 0.000 0.285 275 T C 1.059 175.799 174.700 0.068 0.000 1.028 275 T CA -0.576 61.547 62.100 0.038 0.000 1.005 275 T CB 1.574 70.465 68.868 0.039 0.000 1.157 275 T HN 0.143 nan 8.240 nan 0.000 0.550 276 G N -0.860 107.985 108.800 0.076 0.000 3.502 276 G HA2 0.351 4.313 3.960 0.003 0.000 0.267 276 G HA3 0.351 4.313 3.960 0.003 0.000 0.267 276 G C 0.230 175.190 174.900 0.100 0.000 1.090 276 G CA -0.200 44.973 45.100 0.121 0.000 0.795 276 G HN 0.813 nan 8.290 nan 0.000 0.535 277 C N 0.650 119.994 119.300 0.074 0.000 2.345 277 C HA 0.818 5.280 4.460 0.003 0.000 0.370 277 C C 0.605 175.630 174.990 0.058 0.000 1.209 277 C CA -0.418 58.632 59.018 0.053 0.000 2.133 277 C CB 1.144 28.906 27.740 0.037 0.000 2.293 277 C HN 0.422 nan 8.230 nan 0.000 0.544 278 V N 0.890 120.829 119.914 0.041 0.000 3.019 278 V HA 0.676 4.798 4.120 0.003 0.000 0.317 278 V C -0.718 175.390 176.094 0.024 0.000 1.094 278 V CA -0.557 61.766 62.300 0.038 0.000 1.000 278 V CB 1.675 33.515 31.823 0.029 0.000 1.060 278 V HN 0.928 nan 8.190 nan 0.000 0.443 279 D N 0.719 121.131 120.400 0.020 0.000 2.705 279 D HA -0.160 4.482 4.640 0.003 0.000 0.240 279 D C 0.708 177.011 176.300 0.005 0.000 1.137 279 D CA 0.828 54.828 54.000 0.001 0.000 0.677 279 D CB -0.717 40.079 40.800 -0.007 0.000 1.049 279 D HN 0.539 nan 8.370 nan 0.000 0.427 280 I N -0.574 120.002 120.570 0.009 0.000 2.429 280 I HA 0.038 4.209 4.170 0.003 0.000 0.247 280 I C 1.448 177.578 176.117 0.021 0.000 1.099 280 I CA 0.828 62.136 61.300 0.013 0.000 1.422 280 I CB -0.007 37.996 38.000 0.005 0.000 1.112 280 I HN 0.118 nan 8.210 nan 0.000 0.430 281 I N 2.645 123.187 120.570 -0.046 0.000 2.382 281 I HA 0.268 4.440 4.170 0.003 0.000 0.286 281 I C -0.773 175.152 176.117 -0.319 0.000 1.002 281 I CA -0.323 60.906 61.300 -0.118 0.000 1.135 281 I CB 1.773 39.530 38.000 -0.406 0.000 1.288 281 I HN -0.123 nan 8.210 nan 0.000 0.448 282 L N 3.973 124.945 121.223 -0.418 0.000 2.235 282 L HA 0.595 4.937 4.340 0.003 0.000 0.260 282 L C 1.629 177.995 176.870 -0.841 0.000 1.025 282 L CA -0.414 54.079 54.840 -0.578 0.000 0.836 282 L CB 0.339 42.101 42.059 -0.495 0.000 1.395 282 L HN 0.607 nan 8.230 nan 0.000 0.443 283 G N 0.576 108.774 108.800 -1.002 0.000 2.513 283 G HA2 -0.302 3.660 3.960 0.003 0.000 0.219 283 G HA3 -0.302 3.660 3.960 0.003 0.000 0.219 283 G C 1.373 175.749 174.900 -0.874 0.000 1.160 283 G CA 1.310 45.389 45.100 -1.702 0.000 0.767 283 G HN 0.755 nan 8.290 nan 0.000 0.571 284 R N -0.536 119.595 120.500 -0.613 0.000 2.249 284 R HA 0.001 4.343 4.340 0.003 0.000 0.230 284 R C 2.004 178.131 176.300 -0.288 0.000 1.121 284 R CA 1.636 57.511 56.100 -0.375 0.000 0.997 284 R CB -0.724 29.375 30.300 -0.336 0.000 0.867 284 R HN 0.593 nan 8.270 nan 0.000 0.465 285 H N -0.525 118.320 119.070 -0.375 0.000 2.344 285 H HA 0.092 4.650 4.556 0.003 0.000 0.307 285 H C 1.414 176.545 175.328 -0.329 0.000 1.057 285 H CA 0.750 56.575 56.048 -0.371 0.000 1.373 285 H CB -0.031 29.407 29.762 -0.540 0.000 1.421 285 H HN 0.009 nan 8.280 nan 0.000 0.532 286 F N 1.992 121.778 119.950 -0.274 0.000 2.115 286 F HA -0.209 4.320 4.527 0.003 0.000 0.300 286 F C 1.982 177.710 175.800 -0.121 0.000 1.092 286 F CA 1.417 59.260 58.000 -0.263 0.000 1.245 286 F CB -0.420 38.335 39.000 -0.408 0.000 0.995 286 F HN 0.270 nan 8.300 nan 0.000 0.481 287 E N -0.604 119.624 120.200 0.047 0.000 2.516 287 E HA -0.122 4.229 4.350 0.003 0.000 0.199 287 E C 1.623 178.261 176.600 0.063 0.000 1.069 287 E CA 0.217 56.664 56.400 0.080 0.000 0.876 287 E CB -0.099 29.643 29.700 0.070 0.000 0.843 287 E HN 0.484 nan 8.360 nan 0.000 0.530 288 Q N -0.577 119.263 119.800 0.067 0.000 2.369 288 Q HA 0.187 4.529 4.340 0.003 0.000 0.254 288 Q C 0.810 176.895 176.000 0.142 0.000 0.858 288 Q CA 0.147 56.002 55.803 0.086 0.000 0.961 288 Q CB 0.539 29.312 28.738 0.060 0.000 1.119 288 Q HN 0.309 nan 8.270 nan 0.000 0.538 289 M N 1.681 121.359 119.600 0.131 0.000 2.252 289 M HA -0.001 4.481 4.480 0.003 0.000 0.329 289 M C 0.449 176.885 176.300 0.225 0.000 1.101 289 M CA 0.801 56.195 55.300 0.158 0.000 1.117 289 M CB 0.252 32.898 32.600 0.077 0.000 1.563 289 M HN -0.203 nan 8.290 nan 0.000 0.445 290 K N 1.184 121.672 120.400 0.147 0.000 2.276 290 K HA 0.024 4.346 4.320 0.003 0.000 0.259 290 K C -0.374 176.150 176.600 -0.126 0.000 1.001 290 K CA -0.401 55.879 56.287 -0.012 0.000 0.927 290 K CB 0.288 32.794 32.500 0.012 0.000 0.969 290 K HN 0.500 nan 8.250 nan 0.000 0.490 291 D N 1.561 121.697 120.400 -0.439 0.000 2.488 291 D HA -0.097 4.545 4.640 0.003 0.000 0.238 291 D C -0.208 176.053 176.300 -0.065 0.000 1.138 291 D CA 0.951 54.772 54.000 -0.299 0.000 0.873 291 D CB 0.243 40.851 40.800 -0.319 0.000 1.183 291 D HN 0.476 nan 8.370 nan 0.000 0.458 292 D N 1.014 121.424 120.400 0.017 0.000 2.870 292 D HA -0.181 4.461 4.640 0.003 0.000 0.228 292 D C -0.588 175.759 176.300 0.078 0.000 1.147 292 D CA 0.925 54.955 54.000 0.049 0.000 0.757 292 D CB -1.221 39.595 40.800 0.026 0.000 1.091 292 D HN 0.541 nan 8.370 nan 0.000 0.429 293 A N 0.168 123.056 122.820 0.115 0.000 2.445 293 A HA 0.467 4.789 4.320 0.003 0.000 0.242 293 A C 0.747 178.441 177.584 0.182 0.000 1.075 293 A CA 0.133 52.280 52.037 0.183 0.000 0.777 293 A CB 0.496 19.642 19.000 0.244 0.000 1.013 293 A HN 0.320 nan 8.150 nan 0.000 0.493 294 I N 2.601 123.298 120.570 0.211 0.000 2.328 294 I HA 0.279 4.451 4.170 0.003 0.000 0.287 294 I C -0.691 175.568 176.117 0.237 0.000 1.012 294 I CA -0.442 60.963 61.300 0.175 0.000 1.195 294 I CB 1.447 39.515 38.000 0.112 0.000 1.350 294 I HN 0.265 nan 8.210 nan 0.000 0.464 295 V N 6.116 126.151 119.914 0.201 0.000 2.435 295 V HA 0.565 4.687 4.120 0.003 0.000 0.290 295 V C -0.074 176.115 176.094 0.157 0.000 1.030 295 V CA -0.426 61.993 62.300 0.198 0.000 0.881 295 V CB 1.530 33.456 31.823 0.171 0.000 0.983 295 V HN 0.990 nan 8.190 nan 0.000 0.445 296 C N 2.799 122.186 119.300 0.144 0.000 3.285 296 C HA 0.834 5.296 4.460 0.003 0.000 0.325 296 C C -1.018 174.029 174.990 0.095 0.000 1.304 296 C CA -1.048 58.035 59.018 0.109 0.000 1.319 296 C CB 1.156 28.948 27.740 0.087 0.000 1.640 296 C HN 0.908 nan 8.230 nan 0.000 0.477 297 N N 0.218 118.966 118.700 0.081 0.000 2.258 297 N HA 0.638 5.380 4.740 0.003 0.000 0.299 297 N C -0.694 174.850 175.510 0.056 0.000 1.047 297 N CA -0.745 52.348 53.050 0.070 0.000 0.814 297 N CB 1.791 40.325 38.487 0.080 0.000 1.413 297 N HN 0.958 nan 8.380 nan 0.000 0.478 298 I N 2.176 122.771 120.570 0.042 0.000 4.081 298 I HA 0.431 4.602 4.170 0.003 0.000 0.333 298 I C 1.200 177.325 176.117 0.014 0.000 1.413 298 I CA -0.363 60.955 61.300 0.029 0.000 1.110 298 I CB -0.222 37.793 38.000 0.024 0.000 1.082 298 I HN 0.739 nan 8.210 nan 0.000 0.402 299 G N 0.304 109.120 108.800 0.028 0.000 2.345 299 G HA2 -0.256 3.706 3.960 0.003 0.000 0.161 299 G HA3 -0.256 3.706 3.960 0.003 0.000 0.161 299 G C 0.919 175.831 174.900 0.020 0.000 1.656 299 G CA 1.130 46.247 45.100 0.029 0.000 0.940 299 G HN 0.585 nan 8.290 nan 0.000 0.374 300 H N -2.854 116.130 119.070 -0.143 0.000 3.771 300 H HA 0.367 4.925 4.556 0.003 0.000 0.260 300 H C -0.666 174.177 175.328 -0.807 0.000 1.158 300 H CA -0.476 55.311 56.048 -0.436 0.000 1.170 300 H CB 0.889 30.345 29.762 -0.509 0.000 1.539 300 H HN 0.201 nan 8.280 nan 0.000 0.634 301 F N 0.556 120.575 119.950 0.115 0.000 2.645 301 F HA 0.129 4.658 4.527 0.003 0.000 0.310 301 F C 0.004 175.840 175.800 0.059 0.000 1.102 301 F CA -1.206 56.818 58.000 0.041 0.000 0.952 301 F CB 1.151 40.138 39.000 -0.021 0.000 1.326 301 F HN 0.008 nan 8.300 nan 0.000 0.456 302 D N -0.249 120.310 120.400 0.266 0.000 2.348 302 D HA -0.037 4.605 4.640 0.003 0.000 0.248 302 D C 1.286 177.677 176.300 0.151 0.000 1.142 302 D CA 0.520 54.624 54.000 0.173 0.000 0.904 302 D CB -0.800 40.090 40.800 0.149 0.000 0.901 302 D HN 0.314 nan 8.370 nan 0.000 0.523 303 V N -3.467 116.554 119.914 0.178 0.000 3.623 303 V HA 0.108 4.230 4.120 0.003 0.000 0.271 303 V C 1.489 177.644 176.094 0.102 0.000 1.248 303 V CA 0.433 62.807 62.300 0.124 0.000 1.156 303 V CB -0.421 31.474 31.823 0.121 0.000 0.870 303 V HN 0.026 nan 8.190 nan 0.000 0.453 304 E N 0.763 121.026 120.200 0.106 0.000 2.400 304 E HA 0.335 4.687 4.350 0.003 0.000 0.195 304 E C 0.228 176.860 176.600 0.052 0.000 1.012 304 E CA 0.297 56.742 56.400 0.075 0.000 0.875 304 E CB 0.548 30.294 29.700 0.076 0.000 0.859 304 E HN 0.619 nan 8.360 nan 0.000 0.498 305 I N 1.293 121.908 120.570 0.074 0.000 2.474 305 I HA 0.112 4.284 4.170 0.003 0.000 0.294 305 I C -0.249 175.943 176.117 0.124 0.000 1.005 305 I CA -0.833 60.515 61.300 0.080 0.000 1.113 305 I CB 1.851 39.926 38.000 0.126 0.000 1.289 305 I HN -0.243 nan 8.210 nan 0.000 0.436 306 D N 5.641 126.132 120.400 0.152 0.000 2.551 306 D HA 0.109 4.751 4.640 0.003 0.000 0.223 306 D C 0.909 177.380 176.300 0.285 0.000 1.144 306 D CA 0.113 54.234 54.000 0.203 0.000 1.025 306 D CB 0.787 41.694 40.800 0.179 0.000 1.085 306 D HN 0.254 nan 8.370 nan 0.000 0.506 307 V N 3.717 123.732 119.914 0.168 0.000 2.261 307 V HA -0.332 3.790 4.120 0.003 0.000 0.246 307 V C 2.117 178.240 176.094 0.048 0.000 1.047 307 V CA 1.834 64.176 62.300 0.070 0.000 1.015 307 V CB -0.280 31.588 31.823 0.076 0.000 0.642 307 V HN 0.437 nan 8.190 nan 0.000 0.446 308 K N -0.469 119.986 120.400 0.092 0.000 2.049 308 K HA -0.326 3.996 4.320 0.003 0.000 0.219 308 K C 1.693 178.344 176.600 0.084 0.000 1.056 308 K CA 2.478 58.812 56.287 0.079 0.000 0.946 308 K CB -1.136 31.418 32.500 0.090 0.000 0.723 308 K HN 0.610 nan 8.250 nan 0.000 0.453 309 W N 1.484 122.766 121.300 -0.031 0.000 2.304 309 W HA -0.241 4.421 4.660 0.003 0.000 0.315 309 W C 1.665 178.094 176.519 -0.149 0.000 1.233 309 W CA 1.746 59.065 57.345 -0.043 0.000 1.261 309 W CB -0.291 29.191 29.460 0.036 0.000 1.150 309 W HN 0.043 nan 8.180 nan 0.000 0.494 310 L N 0.539 121.805 121.223 0.072 0.000 1.955 310 L HA -0.347 3.995 4.340 0.003 0.000 0.213 310 L C 2.287 178.987 176.870 -0.283 0.000 1.072 310 L CA 1.966 56.601 54.840 -0.341 0.000 0.755 310 L CB -1.226 40.261 42.059 -0.953 0.000 0.888 310 L HN 0.038 nan 8.230 nan 0.000 0.432 311 N N -0.316 118.310 118.700 -0.124 0.000 2.417 311 N HA -0.206 4.536 4.740 0.003 0.000 0.187 311 N C 1.622 177.090 175.510 -0.070 0.000 1.027 311 N CA 1.173 54.254 53.050 0.052 0.000 0.891 311 N CB -0.074 38.461 38.487 0.080 0.000 0.956 311 N HN 0.486 nan 8.380 nan 0.000 0.442 312 E N 0.093 120.173 120.200 -0.200 0.000 2.065 312 E HA 0.177 4.529 4.350 0.003 0.000 0.191 312 E C 0.727 177.085 176.600 -0.404 0.000 0.960 312 E CA 0.228 56.467 56.400 -0.268 0.000 0.824 312 E CB 0.174 29.711 29.700 -0.271 0.000 0.793 312 E HN 0.312 nan 8.360 nan 0.000 0.459 313 N N 0.442 118.683 118.700 -0.765 0.000 2.313 313 N HA 0.137 4.879 4.740 0.003 0.000 0.207 313 N C -0.665 174.512 175.510 -0.556 0.000 1.141 313 N CA -0.210 52.340 53.050 -0.833 0.000 0.830 313 N CB 1.031 38.571 38.487 -1.578 0.000 1.008 313 N HN -0.026 nan 8.380 nan 0.000 0.481 314 A N 0.302 122.918 122.820 -0.340 0.000 2.305 314 A HA 0.391 4.713 4.320 0.003 0.000 0.322 314 A C 1.350 178.895 177.584 -0.065 0.000 1.187 314 A CA -0.567 51.397 52.037 -0.122 0.000 0.825 314 A CB 1.117 20.154 19.000 0.061 0.000 1.164 314 A HN -0.069 nan 8.150 nan 0.000 0.498 315 V N 1.835 121.728 119.914 -0.034 0.000 2.216 315 V HA -0.117 4.005 4.120 0.003 0.000 0.242 315 V C 1.003 177.084 176.094 -0.022 0.000 1.042 315 V CA 2.306 64.589 62.300 -0.029 0.000 0.991 315 V CB -0.748 31.067 31.823 -0.014 0.000 0.633 315 V HN 0.966 nan 8.190 nan 0.000 0.449 316 E N 0.391 120.583 120.200 -0.013 0.000 2.256 316 E HA 0.542 4.894 4.350 0.003 0.000 0.267 316 E C -0.704 175.852 176.600 -0.073 0.000 0.892 316 E CA -0.864 55.514 56.400 -0.037 0.000 0.775 316 E CB 2.075 31.753 29.700 -0.036 0.000 1.207 316 E HN 0.286 nan 8.360 nan 0.000 0.420 317 K N 2.635 122.945 120.400 -0.150 0.000 2.507 317 K HA 0.294 4.616 4.320 0.003 0.000 0.253 317 K C -0.928 175.507 176.600 -0.275 0.000 0.969 317 K CA -0.764 55.306 56.287 -0.362 0.000 0.908 317 K CB 1.434 33.630 32.500 -0.506 0.000 1.127 317 K HN 0.555 nan 8.250 nan 0.000 0.437 318 V N 1.473 121.243 119.914 -0.241 0.000 2.472 318 V HA 0.405 4.527 4.120 0.003 0.000 0.290 318 V C -0.257 175.741 176.094 -0.160 0.000 1.037 318 V CA -0.872 61.336 62.300 -0.153 0.000 0.908 318 V CB 1.508 33.275 31.823 -0.093 0.000 0.985 318 V HN 0.848 nan 8.190 nan 0.000 0.454 319 N N 3.425 122.055 118.700 -0.117 0.000 2.645 319 N HA 0.199 4.941 4.740 0.003 0.000 0.233 319 N C 0.665 176.141 175.510 -0.056 0.000 1.058 319 N CA -0.387 52.608 53.050 -0.092 0.000 0.942 319 N CB 1.090 39.531 38.487 -0.075 0.000 1.210 319 N HN 0.764 nan 8.380 nan 0.000 0.512 320 I N 3.344 123.885 120.570 -0.048 0.000 2.194 320 I HA -0.263 3.909 4.170 0.003 0.000 0.246 320 I C 0.908 177.013 176.117 -0.020 0.000 1.093 320 I CA 1.690 62.974 61.300 -0.027 0.000 1.355 320 I CB -0.254 37.737 38.000 -0.016 0.000 1.046 320 I HN 0.695 nan 8.210 nan 0.000 0.413 321 K N -2.779 117.609 120.400 -0.020 0.000 2.755 321 K HA 0.378 4.700 4.320 0.003 0.000 0.294 321 K C -2.969 173.621 176.600 -0.016 0.000 1.060 321 K CA -1.509 54.770 56.287 -0.014 0.000 0.845 321 K CB 0.167 32.663 32.500 -0.006 0.000 1.539 321 K HN -0.452 nan 8.250 nan 0.000 0.379 322 P HA 0.008 nan 4.420 nan 0.000 0.260 322 P C -0.846 176.439 177.300 -0.025 0.000 1.185 322 P CA 0.762 63.849 63.100 -0.022 0.000 0.763 322 P CB 0.467 32.159 31.700 -0.014 0.000 0.776 323 Q N 0.397 120.175 119.800 -0.037 0.000 2.503 323 Q HA -0.136 4.205 4.340 0.003 0.000 0.267 323 Q C -0.922 175.079 176.000 0.002 0.000 1.030 323 Q CA 0.926 56.712 55.803 -0.028 0.000 1.041 323 Q CB -1.805 26.912 28.738 -0.037 0.000 1.406 323 Q HN 0.286 nan 8.270 nan 0.000 0.524 324 V N 1.191 121.106 119.914 0.001 0.000 2.516 324 V HA 0.353 4.475 4.120 0.003 0.000 0.271 324 V C -0.470 175.625 176.094 0.001 0.000 0.992 324 V CA -0.687 61.621 62.300 0.015 0.000 0.857 324 V CB 1.744 33.574 31.823 0.010 0.000 1.047 324 V HN 0.193 nan 8.190 nan 0.000 0.455 325 D N 2.419 122.828 120.400 0.014 0.000 2.326 325 D HA 0.699 5.341 4.640 0.003 0.000 0.248 325 D C -0.010 176.271 176.300 -0.032 0.000 1.001 325 D CA -0.748 53.212 54.000 -0.067 0.000 0.961 325 D CB 1.567 42.270 40.800 -0.163 0.000 1.183 325 D HN 0.387 nan 8.370 nan 0.000 0.502 326 R N 1.500 121.920 120.500 -0.133 0.000 2.545 326 R HA 0.232 4.574 4.340 0.003 0.000 0.289 326 R C -1.333 174.918 176.300 -0.081 0.000 1.327 326 R CA -0.601 55.485 56.100 -0.024 0.000 1.040 326 R CB 0.147 30.443 30.300 -0.006 0.000 1.176 326 R HN 0.404 nan 8.270 nan 0.000 0.518 327 Y N 2.665 122.954 120.300 -0.019 0.000 2.336 327 Y HA 0.218 4.770 4.550 0.003 0.000 0.331 327 Y C 0.262 176.156 175.900 -0.010 0.000 1.211 327 Y CA -0.562 57.519 58.100 -0.033 0.000 1.346 327 Y CB 0.773 39.189 38.460 -0.073 0.000 1.271 327 Y HN 0.379 nan 8.280 nan 0.000 0.538 328 L N 4.346 125.646 121.223 0.128 0.000 2.305 328 L HA 0.496 4.838 4.340 0.003 0.000 0.284 328 L C -1.135 175.786 176.870 0.085 0.000 1.013 328 L CA -0.736 54.158 54.840 0.090 0.000 0.819 328 L CB 0.370 42.456 42.059 0.045 0.000 1.227 328 L HN 0.542 nan 8.230 nan 0.000 0.417 329 L N 4.478 125.760 121.223 0.098 0.000 2.421 329 L HA 0.372 4.714 4.340 0.003 0.000 0.263 329 L C 1.178 178.074 176.870 0.044 0.000 1.122 329 L CA -0.624 54.267 54.840 0.084 0.000 0.804 329 L CB 0.564 42.700 42.059 0.128 0.000 1.150 329 L HN 0.630 nan 8.230 nan 0.000 0.457 330 K N 1.286 121.703 120.400 0.028 0.000 2.616 330 K HA -0.072 4.250 4.320 0.003 0.000 0.192 330 K C 0.696 177.296 176.600 -0.000 0.000 1.031 330 K CA 0.395 56.686 56.287 0.007 0.000 1.004 330 K CB -0.214 32.284 32.500 -0.002 0.000 0.810 330 K HN 0.543 nan 8.250 nan 0.000 0.497 331 N N -1.215 117.477 118.700 -0.014 0.000 2.171 331 N HA 0.037 4.779 4.740 0.003 0.000 0.212 331 N C 0.960 176.413 175.510 -0.097 0.000 1.184 331 N CA 0.674 53.678 53.050 -0.077 0.000 0.888 331 N CB 1.094 39.494 38.487 -0.146 0.000 1.038 331 N HN 0.153 nan 8.380 nan 0.000 0.517 332 G N 0.036 108.834 108.800 -0.004 0.000 2.254 332 G HA2 -0.237 3.725 3.960 0.003 0.000 0.225 332 G HA3 -0.237 3.725 3.960 0.003 0.000 0.225 332 G C -0.260 174.765 174.900 0.209 0.000 1.003 332 G CA -0.069 45.077 45.100 0.076 0.000 0.622 332 G HN 0.607 nan 8.290 nan 0.000 0.507 333 H N 0.757 119.864 119.070 0.061 0.000 2.562 333 H HA 0.627 5.185 4.556 0.003 0.000 0.352 333 H C 0.541 175.913 175.328 0.074 0.000 1.125 333 H CA -0.590 55.499 56.048 0.068 0.000 1.379 333 H CB 0.755 30.564 29.762 0.079 0.000 1.464 333 H HN 0.126 nan 8.280 nan 0.000 0.563 334 R N 1.294 121.907 120.500 0.188 0.000 2.643 334 R HA 0.413 4.755 4.340 0.003 0.000 0.272 334 R C -0.739 175.648 176.300 0.144 0.000 0.995 334 R CA -0.661 55.522 56.100 0.137 0.000 1.032 334 R CB 0.921 31.276 30.300 0.091 0.000 1.126 334 R HN 0.494 nan 8.270 nan 0.000 0.505 335 I N 3.145 123.805 120.570 0.150 0.000 2.503 335 I HA 0.251 4.423 4.170 0.003 0.000 0.282 335 I C -0.747 175.477 176.117 0.178 0.000 1.059 335 I CA -0.736 60.655 61.300 0.151 0.000 1.081 335 I CB 1.369 39.425 38.000 0.093 0.000 1.210 335 I HN 0.487 nan 8.210 nan 0.000 0.450 336 I N 6.677 127.335 120.570 0.147 0.000 2.363 336 I HA 0.157 4.329 4.170 0.003 0.000 0.292 336 I C -0.026 176.187 176.117 0.159 0.000 1.075 336 I CA 0.125 61.507 61.300 0.137 0.000 1.333 336 I CB 0.537 38.594 38.000 0.096 0.000 1.415 336 I HN 0.260 nan 8.210 nan 0.000 0.502 337 L N 8.234 129.577 121.223 0.200 0.000 2.296 337 L HA 0.559 4.900 4.340 0.003 0.000 0.286 337 L C -0.680 176.278 176.870 0.148 0.000 1.023 337 L CA -0.413 54.542 54.840 0.191 0.000 0.812 337 L CB 1.045 43.258 42.059 0.257 0.000 1.223 337 L HN 0.459 nan 8.230 nan 0.000 0.421 338 L N 4.773 126.065 121.223 0.115 0.000 2.387 338 L HA 0.538 4.880 4.340 0.003 0.000 0.266 338 L C 1.525 178.439 176.870 0.073 0.000 1.059 338 L CA -0.475 54.414 54.840 0.081 0.000 0.801 338 L CB 0.872 42.971 42.059 0.065 0.000 1.223 338 L HN 0.801 nan 8.230 nan 0.000 0.456 339 A N 0.839 123.686 122.820 0.045 0.000 2.739 339 A HA -0.305 4.017 4.320 0.003 0.000 0.295 339 A C 1.041 178.651 177.584 0.043 0.000 1.477 339 A CA 1.502 53.555 52.037 0.027 0.000 0.931 339 A CB -1.872 17.149 19.000 0.034 0.000 0.959 339 A HN 1.041 nan 8.150 nan 0.000 0.555 340 E N -4.587 115.654 120.200 0.068 0.000 2.883 340 E HA -0.196 4.156 4.350 0.003 0.000 0.271 340 E C 1.563 178.225 176.600 0.104 0.000 1.049 340 E CA 2.297 58.753 56.400 0.094 0.000 0.817 340 E CB -1.479 28.259 29.700 0.064 0.000 1.407 340 E HN 2.516 nan 8.360 nan 0.000 0.434 341 G N -1.504 107.357 108.800 0.103 0.000 2.232 341 G HA2 -0.345 3.617 3.960 0.003 0.000 0.226 341 G HA3 -0.345 3.617 3.960 0.003 0.000 0.226 341 G C 0.490 175.454 174.900 0.106 0.000 0.996 341 G CA 0.181 45.347 45.100 0.109 0.000 0.626 341 G HN 0.336 nan 8.290 nan 0.000 0.509 342 R N -0.614 119.945 120.500 0.099 0.000 2.668 342 R HA 0.548 4.890 4.340 0.003 0.000 0.268 342 R C 0.357 176.706 176.300 0.081 0.000 1.232 342 R CA -0.855 55.307 56.100 0.104 0.000 1.166 342 R CB 0.051 30.419 30.300 0.114 0.000 1.179 342 R HN 0.087 nan 8.270 nan 0.000 0.606 343 L N 1.588 122.855 121.223 0.074 0.000 2.654 343 L HA -0.105 4.237 4.340 0.003 0.000 0.271 343 L C 1.348 178.243 176.870 0.042 0.000 1.169 343 L CA 0.799 55.668 54.840 0.048 0.000 0.947 343 L CB 0.507 42.585 42.059 0.031 0.000 1.232 343 L HN 0.507 nan 8.230 nan 0.000 0.486 344 V N 5.034 124.973 119.914 0.042 0.000 2.427 344 V HA -0.225 3.897 4.120 0.003 0.000 0.248 344 V C 2.129 178.243 176.094 0.033 0.000 1.051 344 V CA 2.013 64.336 62.300 0.039 0.000 1.048 344 V CB -0.353 31.496 31.823 0.042 0.000 0.666 344 V HN 1.124 nan 8.190 nan 0.000 0.456 345 N N 0.095 118.817 118.700 0.037 0.000 2.309 345 N HA -0.145 4.597 4.740 0.003 0.000 0.182 345 N C 1.763 177.287 175.510 0.023 0.000 1.018 345 N CA 1.883 54.962 53.050 0.047 0.000 0.876 345 N CB -0.484 38.059 38.487 0.093 0.000 0.972 345 N HN 0.531 nan 8.380 nan 0.000 0.434 346 L N -0.292 120.928 121.223 -0.005 0.000 2.209 346 L HA 0.176 4.518 4.340 0.003 0.000 0.207 346 L C 2.336 179.215 176.870 0.015 0.000 1.094 346 L CA 0.993 55.815 54.840 -0.031 0.000 0.790 346 L CB -0.298 41.717 42.059 -0.075 0.000 0.932 346 L HN 0.311 nan 8.230 nan 0.000 0.447 347 G N -2.340 106.475 108.800 0.024 0.000 2.939 347 G HA2 -0.045 3.916 3.960 0.003 0.000 0.210 347 G HA3 -0.045 3.916 3.960 0.003 0.000 0.210 347 G C 1.008 175.914 174.900 0.010 0.000 1.160 347 G CA 0.234 45.344 45.100 0.016 0.000 0.770 347 G HN 0.402 nan 8.290 nan 0.000 0.543 348 C N -0.481 118.831 119.300 0.020 0.000 3.785 348 C HA 0.753 5.215 4.460 0.003 0.000 0.312 348 C C 1.133 176.141 174.990 0.029 0.000 1.566 348 C CA 0.026 59.056 59.018 0.021 0.000 1.837 348 C CB -0.354 27.398 27.740 0.020 0.000 2.826 348 C HN 0.550 nan 8.230 nan 0.000 0.667 349 A N 0.098 122.939 122.820 0.034 0.000 2.507 349 A HA 0.811 5.133 4.320 0.003 0.000 0.284 349 A C -0.114 177.497 177.584 0.045 0.000 1.281 349 A CA -0.184 51.879 52.037 0.043 0.000 0.744 349 A CB 0.432 19.461 19.000 0.048 0.000 1.332 349 A HN 0.028 nan 8.150 nan 0.000 0.454 350 M N 1.383 121.015 119.600 0.053 0.000 2.719 350 M HA 0.260 4.742 4.480 0.003 0.000 0.247 350 M C 1.097 177.419 176.300 0.036 0.000 1.287 350 M CA 0.689 56.020 55.300 0.051 0.000 1.004 350 M CB -1.340 31.299 32.600 0.065 0.000 1.514 350 M HN 1.419 nan 8.290 nan 0.000 0.462 351 G N 0.966 109.781 108.800 0.026 0.000 2.566 351 G HA2 -0.245 3.716 3.960 0.003 0.000 0.280 351 G HA3 -0.245 3.716 3.960 0.003 0.000 0.280 351 G C -0.320 174.667 174.900 0.145 0.000 1.225 351 G CA -0.231 44.870 45.100 0.002 0.000 0.966 351 G HN 0.645 nan 8.290 nan 0.000 0.560 352 H N 1.571 120.619 119.070 -0.037 0.000 2.505 352 H HA 0.441 4.999 4.556 0.003 0.000 0.355 352 H C -1.855 173.471 175.328 -0.003 0.000 1.179 352 H CA -1.331 54.708 56.048 -0.014 0.000 1.343 352 H CB 0.930 30.674 29.762 -0.030 0.000 1.501 352 H HN 0.354 nan 8.280 nan 0.000 0.569 353 P HA 0.007 nan 4.420 nan 0.000 0.273 353 P C 0.267 177.624 177.300 0.094 0.000 1.250 353 P CA -0.100 63.068 63.100 0.113 0.000 0.793 353 P CB 0.760 32.531 31.700 0.118 0.000 1.011 354 S N -0.126 115.627 115.700 0.088 0.000 2.356 354 S HA -0.175 4.297 4.470 0.003 0.000 0.223 354 S C 1.596 176.229 174.600 0.056 0.000 1.032 354 S CA 1.105 59.340 58.200 0.058 0.000 1.005 354 S CB -1.130 62.115 63.200 0.076 0.000 0.867 354 S HN 0.518 nan 8.310 nan 0.000 0.449 355 F N 2.444 122.386 119.950 -0.014 0.000 2.120 355 F HA -0.199 4.330 4.527 0.003 0.000 0.300 355 F C 2.407 178.120 175.800 -0.145 0.000 1.095 355 F CA 1.542 59.516 58.000 -0.044 0.000 1.249 355 F CB -0.550 38.447 39.000 -0.005 0.000 0.995 355 F HN 0.081 nan 8.300 nan 0.000 0.480 356 V N 0.481 120.468 119.914 0.121 0.000 2.261 356 V HA -0.310 3.812 4.120 0.003 0.000 0.246 356 V C 2.284 178.226 176.094 -0.253 0.000 1.047 356 V CA 2.301 64.649 62.300 0.080 0.000 1.015 356 V CB -0.461 31.551 31.823 0.316 0.000 0.642 356 V HN 0.421 nan 8.190 nan 0.000 0.446 357 M N 0.857 120.317 119.600 -0.232 0.000 2.144 357 M HA -0.137 4.345 4.480 0.003 0.000 0.260 357 M C 2.536 178.526 176.300 -0.516 0.000 1.067 357 M CA 2.247 57.232 55.300 -0.525 0.000 1.095 357 M CB -1.375 30.898 32.600 -0.546 0.000 1.365 357 M HN 0.601 nan 8.290 nan 0.000 0.406 358 S N -0.530 114.966 115.700 -0.341 0.000 2.419 358 S HA -0.163 4.309 4.470 0.003 0.000 0.235 358 S C 1.706 176.183 174.600 -0.205 0.000 1.019 358 S CA 1.831 59.916 58.200 -0.191 0.000 0.982 358 S CB -0.267 62.854 63.200 -0.131 0.000 0.789 358 S HN 0.592 nan 8.310 nan 0.000 0.490 359 N N 0.770 119.141 118.700 -0.549 0.000 2.132 359 N HA -0.019 4.723 4.740 0.003 0.000 0.187 359 N C 2.011 177.383 175.510 -0.231 0.000 1.038 359 N CA 1.535 54.252 53.050 -0.554 0.000 0.846 359 N CB -0.304 37.386 38.487 -1.329 0.000 1.012 359 N HN 0.515 nan 8.380 nan 0.000 0.429 360 S N -0.522 115.049 115.700 -0.215 0.000 2.474 360 S HA -0.021 4.451 4.470 0.003 0.000 0.235 360 S C 1.388 176.081 174.600 0.155 0.000 0.997 360 S CA 0.647 58.821 58.200 -0.044 0.000 0.949 360 S CB -0.390 62.775 63.200 -0.057 0.000 0.766 360 S HN 0.142 nan 8.310 nan 0.000 0.517 361 F N 2.198 122.114 119.950 -0.057 0.000 2.473 361 F HA 0.249 4.778 4.527 0.003 0.000 0.294 361 F C 2.590 178.364 175.800 -0.043 0.000 1.103 361 F CA 0.139 58.117 58.000 -0.037 0.000 1.442 361 F CB -1.304 37.669 39.000 -0.045 0.000 1.097 361 F HN 0.228 nan 8.300 nan 0.000 0.547 362 T N -0.100 114.537 114.554 0.139 0.000 2.904 362 T HA -0.120 4.232 4.350 0.003 0.000 0.267 362 T C 1.931 176.650 174.700 0.031 0.000 1.059 362 T CA 0.911 63.041 62.100 0.049 0.000 1.137 362 T CB -0.157 68.722 68.868 0.017 0.000 0.879 362 T HN 0.163 nan 8.240 nan 0.000 0.467 363 N N 1.110 119.838 118.700 0.047 0.000 2.104 363 N HA -0.131 4.611 4.740 0.003 0.000 0.190 363 N C 2.041 177.566 175.510 0.026 0.000 1.024 363 N CA 1.223 54.292 53.050 0.031 0.000 0.853 363 N CB -0.236 38.271 38.487 0.033 0.000 1.008 363 N HN 0.355 nan 8.380 nan 0.000 0.424 364 Q N 0.841 120.674 119.800 0.056 0.000 2.050 364 Q HA -0.032 4.310 4.340 0.003 0.000 0.202 364 Q C 2.084 178.068 176.000 -0.026 0.000 0.980 364 Q CA 1.021 56.839 55.803 0.025 0.000 0.840 364 Q CB -0.129 28.634 28.738 0.041 0.000 0.898 364 Q HN 0.105 nan 8.270 nan 0.000 0.424 365 V N 0.136 120.028 119.914 -0.037 0.000 2.343 365 V HA -0.294 3.827 4.120 0.003 0.000 0.247 365 V C 2.224 178.256 176.094 -0.104 0.000 1.051 365 V CA 1.948 64.200 62.300 -0.080 0.000 1.036 365 V CB -0.534 31.237 31.823 -0.086 0.000 0.654 365 V HN 0.461 nan 8.190 nan 0.000 0.451 366 M N -0.338 119.213 119.600 -0.083 0.000 2.117 366 M HA -0.155 4.327 4.480 0.003 0.000 0.262 366 M C 2.398 178.658 176.300 -0.066 0.000 1.065 366 M CA 2.039 57.289 55.300 -0.084 0.000 1.114 366 M CB -0.560 32.018 32.600 -0.037 0.000 1.361 366 M HN 0.424 nan 8.290 nan 0.000 0.408 367 A N -0.042 122.744 122.820 -0.057 0.000 1.902 367 A HA -0.193 4.129 4.320 0.003 0.000 0.217 367 A C 2.064 179.582 177.584 -0.109 0.000 1.181 367 A CA 1.326 53.313 52.037 -0.084 0.000 0.623 367 A CB -0.556 18.405 19.000 -0.065 0.000 0.818 367 A HN 0.440 nan 8.150 nan 0.000 0.443 368 Q N 0.037 119.782 119.800 -0.091 0.000 2.030 368 Q HA -0.163 4.178 4.340 0.003 0.000 0.204 368 Q C 2.212 178.183 176.000 -0.047 0.000 0.986 368 Q CA 1.689 57.441 55.803 -0.086 0.000 0.843 368 Q CB -0.654 28.018 28.738 -0.110 0.000 0.904 368 Q HN 0.777 nan 8.270 nan 0.000 0.420 369 I N 1.017 121.541 120.570 -0.076 0.000 2.118 369 I HA -0.296 3.876 4.170 0.003 0.000 0.241 369 I C 2.335 178.419 176.117 -0.054 0.000 1.070 369 I CA 1.269 62.535 61.300 -0.058 0.000 1.327 369 I CB -0.474 37.433 38.000 -0.155 0.000 1.034 369 I HN 0.205 nan 8.210 nan 0.000 0.405 370 E N 0.753 120.932 120.200 -0.036 0.000 2.013 370 E HA -0.242 4.110 4.350 0.003 0.000 0.202 370 E C 2.184 178.726 176.600 -0.096 0.000 1.018 370 E CA 1.342 57.766 56.400 0.040 0.000 0.834 370 E CB -0.679 29.005 29.700 -0.026 0.000 0.770 370 E HN 0.232 nan 8.360 nan 0.000 0.459 371 L N 0.402 121.465 121.223 -0.268 0.000 2.089 371 L HA -0.201 4.141 4.340 0.003 0.000 0.213 371 L C 2.004 178.864 176.870 -0.017 0.000 1.079 371 L CA 1.530 56.223 54.840 -0.245 0.000 0.758 371 L CB -0.697 41.234 42.059 -0.214 0.000 0.891 371 L HN 0.439 nan 8.230 nan 0.000 0.433 372 W N -1.752 119.440 121.300 -0.180 0.000 3.220 372 W HA 0.100 4.762 4.660 0.003 0.000 0.328 372 W C 0.730 177.147 176.519 -0.170 0.000 1.205 372 W CA 0.671 57.925 57.345 -0.151 0.000 1.773 372 W CB 0.354 29.728 29.460 -0.142 0.000 1.086 372 W HN 0.070 nan 8.180 nan 0.000 0.622 373 T N -0.431 113.957 114.554 -0.276 0.000 3.004 373 T HA 0.116 4.468 4.350 0.003 0.000 0.266 373 T C -0.026 174.299 174.700 -0.624 0.000 0.986 373 T CA 0.401 62.198 62.100 -0.505 0.000 0.902 373 T CB 0.075 68.638 68.868 -0.510 0.000 1.118 373 T HN 0.004 nan 8.240 nan 0.000 0.522 374 H N 0.426 119.505 119.070 0.015 0.000 2.651 374 H HA 0.260 4.818 4.556 0.003 0.000 0.241 374 H C -1.870 173.537 175.328 0.132 0.000 1.225 374 H CA -1.968 54.133 56.048 0.088 0.000 0.942 374 H CB 0.311 30.197 29.762 0.207 0.000 1.996 374 H HN 0.197 nan 8.280 nan 0.000 0.600 375 P HA -0.207 nan 4.420 nan 0.000 0.217 375 P C 0.812 178.157 177.300 0.076 0.000 1.158 375 P CA 1.412 64.549 63.100 0.062 0.000 0.887 375 P CB 0.472 32.137 31.700 -0.058 0.000 0.792 376 D N -0.257 120.164 120.400 0.036 0.000 2.190 376 D HA -0.162 4.480 4.640 0.003 0.000 0.200 376 D C 1.953 178.235 176.300 -0.030 0.000 0.992 376 D CA 1.222 55.223 54.000 0.002 0.000 0.854 376 D CB -0.412 40.385 40.800 -0.005 0.000 0.936 376 D HN 0.294 nan 8.370 nan 0.000 0.462 377 K N -0.608 119.771 120.400 -0.036 0.000 2.288 377 K HA -0.041 4.280 4.320 0.003 0.000 0.201 377 K C -0.149 176.130 176.600 -0.535 0.000 1.048 377 K CA 0.550 56.667 56.287 -0.283 0.000 0.956 377 K CB 0.223 32.485 32.500 -0.397 0.000 0.746 377 K HN 0.298 nan 8.250 nan 0.000 0.461 378 Y N 1.621 121.836 120.300 -0.142 0.000 2.712 378 Y HA 0.242 4.794 4.550 0.003 0.000 0.328 378 Y C -2.239 173.517 175.900 -0.241 0.000 0.995 378 Y CA -3.101 54.774 58.100 -0.376 0.000 1.283 378 Y CB 0.633 38.803 38.460 -0.482 0.000 1.092 378 Y HN 0.013 nan 8.280 nan 0.000 0.519 379 P HA 0.054 nan 4.420 nan 0.000 0.274 379 P C -0.039 177.364 177.300 0.172 0.000 1.246 379 P CA -0.269 62.885 63.100 0.090 0.000 0.795 379 P CB 1.410 33.171 31.700 0.102 0.000 1.006 380 V N 0.967 120.956 119.914 0.125 0.000 2.506 380 V HA 0.360 4.482 4.120 0.003 0.000 0.296 380 V C 1.216 177.419 176.094 0.181 0.000 1.004 380 V CA 1.805 64.185 62.300 0.134 0.000 1.150 380 V CB -0.916 30.956 31.823 0.081 0.000 0.911 380 V HN 1.091 nan 8.190 nan 0.000 0.476 381 G N 3.433 112.371 108.800 0.230 0.000 2.336 381 G HA2 0.310 4.272 3.960 0.003 0.000 0.300 381 G HA3 0.310 4.272 3.960 0.003 0.000 0.300 381 G C -1.452 173.542 174.900 0.157 0.000 1.375 381 G CA -0.173 45.001 45.100 0.124 0.000 0.885 381 G HN 0.841 nan 8.290 nan 0.000 0.599 382 V N 1.314 121.168 119.914 -0.100 0.000 2.333 382 V HA 0.699 4.821 4.120 0.003 0.000 0.274 382 V C -0.285 175.756 176.094 -0.088 0.000 1.028 382 V CA -0.463 61.782 62.300 -0.091 0.000 0.851 382 V CB 0.023 31.536 31.823 -0.517 0.000 1.000 382 V HN 0.796 nan 8.190 nan 0.000 0.456 383 H N 6.378 125.514 119.070 0.111 0.000 2.544 383 H HA 0.654 5.212 4.556 0.003 0.000 0.342 383 H C -0.773 174.822 175.328 0.445 0.000 1.185 383 H CA -0.795 55.387 56.048 0.224 0.000 1.264 383 H CB 1.010 30.993 29.762 0.368 0.000 1.607 383 H HN 0.552 nan 8.280 nan 0.000 0.550 384 F N 0.597 120.704 119.950 0.260 0.000 2.458 384 F HA 0.225 4.754 4.527 0.003 0.000 0.330 384 F C 0.071 175.997 175.800 0.210 0.000 1.082 384 F CA -1.275 56.840 58.000 0.192 0.000 0.995 384 F CB 0.904 39.997 39.000 0.155 0.000 1.170 384 F HN 0.255 nan 8.300 nan 0.000 0.478 385 L N 6.138 127.536 121.223 0.291 0.000 2.456 385 L HA 0.287 4.629 4.340 0.003 0.000 0.272 385 L C -1.898 175.101 176.870 0.214 0.000 1.189 385 L CA -1.624 53.343 54.840 0.213 0.000 0.846 385 L CB -0.350 41.772 42.059 0.105 0.000 1.111 385 L HN 0.348 nan 8.230 nan 0.000 0.475 386 P HA -0.003 nan 4.420 nan 0.000 0.269 386 P C -0.129 177.241 177.300 0.117 0.000 1.209 386 P CA -0.225 62.965 63.100 0.149 0.000 0.776 386 P CB 0.527 32.296 31.700 0.116 0.000 0.876 387 K N 2.581 123.045 120.400 0.106 0.000 2.097 387 K HA -0.152 4.170 4.320 0.003 0.000 0.205 387 K C 1.872 178.511 176.600 0.065 0.000 1.050 387 K CA 1.103 57.449 56.287 0.098 0.000 0.938 387 K CB -0.160 32.404 32.500 0.106 0.000 0.718 387 K HN 0.111 nan 8.250 nan 0.000 0.442 388 K N 0.840 121.259 120.400 0.032 0.000 2.281 388 K HA -0.106 4.215 4.320 0.003 0.000 0.203 388 K C 1.736 178.357 176.600 0.035 0.000 1.046 388 K CA 1.102 57.389 56.287 0.001 0.000 0.938 388 K CB -0.036 32.451 32.500 -0.022 0.000 0.737 388 K HN 0.323 nan 8.250 nan 0.000 0.458 389 L N -0.123 121.134 121.223 0.057 0.000 2.446 389 L HA -0.078 4.264 4.340 0.003 0.000 0.219 389 L C 1.906 178.813 176.870 0.061 0.000 1.116 389 L CA 0.320 55.198 54.840 0.064 0.000 0.844 389 L CB -0.105 41.998 42.059 0.073 0.000 0.970 389 L HN 0.036 nan 8.230 nan 0.000 0.457 390 D N 0.630 121.069 120.400 0.065 0.000 2.091 390 D HA -0.181 4.461 4.640 0.003 0.000 0.199 390 D C 1.952 178.294 176.300 0.070 0.000 0.980 390 D CA 1.219 55.252 54.000 0.056 0.000 0.831 390 D CB 0.189 41.020 40.800 0.051 0.000 0.987 390 D HN 0.266 nan 8.370 nan 0.000 0.460 391 E N 0.444 120.699 120.200 0.093 0.000 2.171 391 E HA -0.214 4.138 4.350 0.003 0.000 0.197 391 E C 2.062 178.732 176.600 0.116 0.000 0.997 391 E CA 1.010 57.489 56.400 0.132 0.000 0.810 391 E CB -0.183 29.617 29.700 0.167 0.000 0.738 391 E HN 0.296 nan 8.360 nan 0.000 0.467 392 A N 1.435 124.306 122.820 0.086 0.000 1.902 392 A HA -0.140 4.182 4.320 0.003 0.000 0.217 392 A C 2.594 180.212 177.584 0.058 0.000 1.181 392 A CA 1.353 53.434 52.037 0.073 0.000 0.623 392 A CB -0.689 18.351 19.000 0.066 0.000 0.818 392 A HN 0.140 nan 8.150 nan 0.000 0.443 393 V N -0.087 119.862 119.914 0.058 0.000 2.407 393 V HA -0.239 3.883 4.120 0.003 0.000 0.248 393 V C 2.970 179.144 176.094 0.134 0.000 1.055 393 V CA 1.903 64.236 62.300 0.056 0.000 1.049 393 V CB -1.456 30.397 31.823 0.050 0.000 0.662 393 V HN 0.620 nan 8.190 nan 0.000 0.455 394 A N -0.359 122.547 122.820 0.144 0.000 1.832 394 A HA -0.219 4.103 4.320 0.003 0.000 0.214 394 A C 2.300 179.989 177.584 0.176 0.000 1.200 394 A CA 1.635 53.789 52.037 0.195 0.000 0.610 394 A CB -0.682 18.420 19.000 0.170 0.000 0.842 394 A HN 0.437 nan 8.150 nan 0.000 0.444 395 E N 0.172 120.450 120.200 0.130 0.000 2.169 395 E HA -0.262 4.090 4.350 0.003 0.000 0.202 395 E C 2.059 178.694 176.600 0.058 0.000 1.016 395 E CA 1.482 57.944 56.400 0.104 0.000 0.817 395 E CB -0.380 29.379 29.700 0.099 0.000 0.736 395 E HN 0.503 nan 8.360 nan 0.000 0.462 396 A N -0.099 122.714 122.820 -0.012 0.000 2.216 396 A HA -0.145 4.177 4.320 0.003 0.000 0.214 396 A C 1.566 178.996 177.584 -0.256 0.000 1.160 396 A CA 1.076 53.025 52.037 -0.148 0.000 0.725 396 A CB -0.380 18.475 19.000 -0.242 0.000 0.784 396 A HN 0.281 nan 8.150 nan 0.000 0.472 397 H N -2.175 116.915 119.070 0.034 0.000 2.885 397 H HA 0.157 4.715 4.556 0.003 0.000 0.260 397 H C 1.122 176.564 175.328 0.190 0.000 0.985 397 H CA 0.042 56.147 56.048 0.095 0.000 1.210 397 H CB 0.277 30.049 29.762 0.017 0.000 1.466 397 H HN 0.329 nan 8.280 nan 0.000 0.493 398 L N 0.845 122.208 121.223 0.232 0.000 2.349 398 L HA -0.046 4.296 4.340 0.003 0.000 0.220 398 L C 2.407 179.353 176.870 0.126 0.000 1.130 398 L CA 1.289 56.231 54.840 0.170 0.000 0.791 398 L CB -0.947 41.185 42.059 0.121 0.000 0.918 398 L HN 0.276 nan 8.230 nan 0.000 0.444 399 G N -1.130 107.740 108.800 0.117 0.000 2.425 399 G HA2 -0.263 3.699 3.960 0.003 0.000 0.213 399 G HA3 -0.263 3.699 3.960 0.003 0.000 0.213 399 G C 1.682 176.639 174.900 0.095 0.000 1.201 399 G CA 0.661 45.811 45.100 0.083 0.000 0.799 399 G HN 0.225 nan 8.290 nan 0.000 0.534 400 K N 0.799 121.288 120.400 0.148 0.000 2.049 400 K HA -0.181 4.141 4.320 0.003 0.000 0.219 400 K C 2.237 178.876 176.600 0.064 0.000 1.056 400 K CA 1.811 58.187 56.287 0.148 0.000 0.946 400 K CB -0.838 31.855 32.500 0.321 0.000 0.723 400 K HN 0.360 nan 8.250 nan 0.000 0.453 401 L N -0.326 120.930 121.223 0.055 0.000 2.627 401 L HA 0.256 4.598 4.340 0.003 0.000 0.233 401 L C 0.207 177.079 176.870 0.003 0.000 1.144 401 L CA 0.259 55.086 54.840 -0.021 0.000 0.892 401 L CB -1.177 40.844 42.059 -0.064 0.000 1.039 401 L HN 0.257 nan 8.230 nan 0.000 0.442 402 N N 0.603 119.321 118.700 0.029 0.000 2.681 402 N HA -0.184 4.558 4.740 0.003 0.000 0.259 402 N C -0.587 174.935 175.510 0.020 0.000 1.066 402 N CA 0.896 53.959 53.050 0.022 0.000 0.717 402 N CB -0.806 37.686 38.487 0.008 0.000 0.885 402 N HN 0.462 nan 8.380 nan 0.000 0.547 403 V N -0.508 119.427 119.914 0.034 0.000 2.448 403 V HA 0.667 4.789 4.120 0.003 0.000 0.295 403 V C 0.305 176.416 176.094 0.029 0.000 1.025 403 V CA -0.926 61.391 62.300 0.029 0.000 0.859 403 V CB 1.691 33.537 31.823 0.039 0.000 0.988 403 V HN 0.215 nan 8.190 nan 0.000 0.431 404 K N 5.155 125.566 120.400 0.018 0.000 2.262 404 K HA 0.475 4.797 4.320 0.003 0.000 0.288 404 K C -0.572 176.034 176.600 0.010 0.000 1.090 404 K CA -0.272 56.024 56.287 0.014 0.000 0.918 404 K CB 0.757 33.261 32.500 0.007 0.000 1.139 404 K HN 0.748 nan 8.250 nan 0.000 0.462 405 L N 3.549 124.781 121.223 0.015 0.000 2.369 405 L HA 0.137 4.479 4.340 0.003 0.000 0.279 405 L C -0.264 176.599 176.870 -0.012 0.000 1.108 405 L CA 0.643 55.484 54.840 0.002 0.000 0.852 405 L CB 0.485 42.554 42.059 0.017 0.000 1.169 405 L HN 0.586 nan 8.230 nan 0.000 0.452 406 T N 5.335 119.870 114.554 -0.033 0.000 2.916 406 T HA 0.116 4.468 4.350 0.003 0.000 0.303 406 T C 0.190 174.861 174.700 -0.050 0.000 1.025 406 T CA -0.188 61.890 62.100 -0.037 0.000 1.142 406 T CB 0.302 69.142 68.868 -0.046 0.000 0.947 406 T HN 0.319 nan 8.240 nan 0.000 0.544 407 K N 3.288 123.674 120.400 -0.022 0.000 2.265 407 K HA 0.296 4.618 4.320 0.003 0.000 0.267 407 K C -0.214 176.386 176.600 0.001 0.000 0.994 407 K CA -0.791 55.494 56.287 -0.004 0.000 0.860 407 K CB 1.128 33.644 32.500 0.026 0.000 1.099 407 K HN 0.316 nan 8.250 nan 0.000 0.448 408 L N 2.619 123.848 121.223 0.010 0.000 2.473 408 L HA 0.023 4.365 4.340 0.003 0.000 0.280 408 L C 0.588 177.483 176.870 0.043 0.000 1.266 408 L CA 1.053 55.911 54.840 0.030 0.000 0.824 408 L CB 0.277 42.388 42.059 0.086 0.000 1.091 408 L HN 0.836 nan 8.230 nan 0.000 0.534 409 T N -1.792 112.786 114.554 0.041 0.000 2.893 409 T HA 0.342 4.694 4.350 0.003 0.000 0.293 409 T C 0.765 175.493 174.700 0.047 0.000 1.027 409 T CA -0.809 61.313 62.100 0.037 0.000 0.988 409 T CB 1.515 70.395 68.868 0.021 0.000 1.043 409 T HN 0.533 nan 8.240 nan 0.000 0.461 410 E N 1.537 121.763 120.200 0.043 0.000 2.181 410 E HA -0.301 4.051 4.350 0.003 0.000 0.225 410 E C 1.739 178.371 176.600 0.054 0.000 1.073 410 E CA 1.911 58.339 56.400 0.046 0.000 0.916 410 E CB -0.222 29.499 29.700 0.035 0.000 0.793 410 E HN 0.792 nan 8.360 nan 0.000 0.472 411 K N 0.410 120.838 120.400 0.048 0.000 2.009 411 K HA -0.203 4.119 4.320 0.003 0.000 0.210 411 K C 2.340 178.994 176.600 0.090 0.000 1.049 411 K CA 1.677 58.000 56.287 0.059 0.000 0.929 411 K CB -0.108 32.413 32.500 0.035 0.000 0.714 411 K HN 0.185 nan 8.250 nan 0.000 0.440 412 Q N -0.274 119.565 119.800 0.065 0.000 1.975 412 Q HA -0.189 4.153 4.340 0.003 0.000 0.205 412 Q C 2.165 178.248 176.000 0.140 0.000 0.990 412 Q CA 1.753 57.605 55.803 0.081 0.000 0.845 412 Q CB -0.314 28.445 28.738 0.035 0.000 0.913 412 Q HN 0.417 nan 8.270 nan 0.000 0.420 413 A N 0.773 123.658 122.820 0.108 0.000 1.915 413 A HA -0.368 3.954 4.320 0.003 0.000 0.220 413 A C 2.019 179.666 177.584 0.106 0.000 1.198 413 A CA 2.255 54.360 52.037 0.113 0.000 0.647 413 A CB -0.840 18.218 19.000 0.096 0.000 0.825 413 A HN 0.362 nan 8.150 nan 0.000 0.456 414 Q N -1.996 117.862 119.800 0.098 0.000 2.002 414 Q HA -0.195 4.147 4.340 0.003 0.000 0.204 414 Q C 1.957 178.010 176.000 0.089 0.000 0.988 414 Q CA 2.266 58.116 55.803 0.078 0.000 0.843 414 Q CB -0.551 28.231 28.738 0.074 0.000 0.908 414 Q HN 0.783 nan 8.270 nan 0.000 0.420 415 Y N 0.225 120.536 120.300 0.019 0.000 2.102 415 Y HA -0.274 4.277 4.550 0.001 0.000 0.280 415 Y C 1.580 177.491 175.900 0.019 0.000 1.178 415 Y CA 1.881 59.991 58.100 0.017 0.000 1.146 415 Y CB -0.128 38.341 38.460 0.015 0.000 0.968 415 Y HN 0.124 nan 8.280 nan 0.000 0.504 416 L N -0.388 120.943 121.223 0.179 0.000 2.291 416 L HA 0.070 4.412 4.340 0.003 0.000 0.214 416 L C 1.494 178.370 176.870 0.010 0.000 1.120 416 L CA 0.710 55.609 54.840 0.099 0.000 0.799 416 L CB -0.877 41.276 42.059 0.157 0.000 0.925 416 L HN 0.481 nan 8.230 nan 0.000 0.446 417 G N 1.563 110.370 108.800 0.012 0.000 2.368 417 G HA2 -0.256 3.706 3.960 0.003 0.000 0.290 417 G HA3 -0.256 3.706 3.960 0.003 0.000 0.290 417 G C -0.160 174.748 174.900 0.014 0.000 1.098 417 G CA 0.539 45.636 45.100 -0.004 0.000 1.073 417 G HN 0.391 nan 8.290 nan 0.000 0.511 418 M N -1.447 118.175 119.600 0.037 0.000 2.603 418 M HA 0.729 5.211 4.480 0.003 0.000 0.275 418 M C -3.050 173.273 176.300 0.039 0.000 1.226 418 M CA -2.245 53.075 55.300 0.033 0.000 0.870 418 M CB 2.063 34.704 32.600 0.069 0.000 1.716 418 M HN -0.037 nan 8.290 nan 0.000 0.482 419 P HA 0.167 nan 4.420 nan 0.000 0.276 419 P C 0.771 178.096 177.300 0.042 0.000 1.235 419 P CA -0.161 62.936 63.100 -0.005 0.000 0.772 419 P CB 0.972 32.638 31.700 -0.057 0.000 0.871 420 I N 2.287 122.909 120.570 0.087 0.000 2.367 420 I HA -0.354 3.818 4.170 0.003 0.000 0.256 420 I C 0.347 176.596 176.117 0.220 0.000 1.132 420 I CA 1.971 63.365 61.300 0.157 0.000 1.397 420 I CB 0.074 38.135 38.000 0.101 0.000 1.074 420 I HN 0.253 nan 8.210 nan 0.000 0.435 421 N N 0.345 119.092 118.700 0.078 0.000 2.297 421 N HA 0.164 4.906 4.740 0.003 0.000 0.208 421 N C 0.791 176.149 175.510 -0.254 0.000 1.176 421 N CA 0.615 53.684 53.050 0.033 0.000 0.882 421 N CB -0.124 38.381 38.487 0.030 0.000 1.134 421 N HN 0.333 nan 8.380 nan 0.000 0.489 422 G N 1.817 110.458 108.800 -0.264 0.000 2.750 422 G HA2 0.191 4.153 3.960 0.003 0.000 0.250 422 G HA3 0.191 4.153 3.960 0.003 0.000 0.250 422 G C -2.452 172.036 174.900 -0.687 0.000 1.230 422 G CA -0.523 44.374 45.100 -0.337 0.000 0.883 422 G HN -0.032 nan 8.290 nan 0.000 0.573 423 P HA 0.006 nan 4.420 nan 0.000 0.261 423 P C -0.193 176.830 177.300 -0.462 0.000 1.173 423 P CA 0.390 63.236 63.100 -0.424 0.000 0.760 423 P CB 0.149 31.750 31.700 -0.165 0.000 0.783 424 F N 1.931 121.874 119.950 -0.011 0.000 2.727 424 F HA 0.240 4.768 4.527 0.003 0.000 0.302 424 F C 1.147 176.867 175.800 -0.134 0.000 1.097 424 F CA 0.562 58.530 58.000 -0.052 0.000 1.330 424 F CB 0.029 39.005 39.000 -0.041 0.000 1.084 424 F HN 0.077 nan 8.300 nan 0.000 0.578 425 K N -0.118 120.268 120.400 -0.023 0.000 2.527 425 K HA 0.405 4.726 4.320 0.003 0.000 0.260 425 K C -2.766 173.768 176.600 -0.109 0.000 0.937 425 K CA -1.936 54.245 56.287 -0.177 0.000 0.826 425 K CB 2.048 34.240 32.500 -0.514 0.000 1.359 425 K HN -0.308 nan 8.250 nan 0.000 0.434 426 P HA -0.003 nan 4.420 nan 0.000 0.270 426 P C -0.022 177.195 177.300 -0.138 0.000 1.227 426 P CA -0.112 62.867 63.100 -0.202 0.000 0.788 426 P CB 0.528 31.971 31.700 -0.428 0.000 0.926 427 D N -0.419 119.897 120.400 -0.140 0.000 2.183 427 D HA -0.127 4.515 4.640 0.003 0.000 0.203 427 D C 1.383 177.734 176.300 0.085 0.000 0.969 427 D CA 1.443 55.457 54.000 0.023 0.000 0.842 427 D CB -0.380 40.456 40.800 0.060 0.000 0.957 427 D HN 0.617 nan 8.370 nan 0.000 0.484 428 H N -1.609 117.551 119.070 0.151 0.000 2.547 428 H HA 0.033 4.590 4.556 0.003 0.000 0.266 428 H C 0.193 175.597 175.328 0.126 0.000 0.988 428 H CA -0.510 55.615 56.048 0.128 0.000 1.147 428 H CB -1.295 28.516 29.762 0.083 0.000 1.365 428 H HN 0.044 nan 8.280 nan 0.000 0.589 429 Y N 2.538 122.873 120.300 0.058 0.000 2.702 429 Y HA -0.008 4.544 4.550 0.003 0.000 0.336 429 Y C 1.060 176.994 175.900 0.058 0.000 1.235 429 Y CA 0.198 58.298 58.100 0.000 0.000 1.492 429 Y CB 0.631 38.938 38.460 -0.255 0.000 1.308 429 Y HN 0.180 nan 8.280 nan 0.000 0.589 430 R N 3.715 123.922 120.500 -0.488 0.000 2.365 430 R HA 0.083 4.425 4.340 0.003 0.000 0.223 430 R C -0.635 175.624 176.300 -0.069 0.000 0.899 430 R CA -0.217 55.786 56.100 -0.161 0.000 1.059 430 R CB 0.030 30.253 30.300 -0.129 0.000 1.086 430 R HN 0.802 nan 8.270 nan 0.000 0.522 431 Y N 0.000 120.011 120.300 -0.481 0.000 2.660 431 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 431 Y CA 0.000 58.069 58.100 -0.052 0.000 1.940 431 Y CB 0.000 38.566 38.460 0.176 0.000 1.050 431 Y HN 0.000 nan 8.280 nan 0.000 0.758