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 2vvf_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRSFLNLNSI PNVAAGNSCS IKLPIGQTYE VIDLRYSGVT PSQIKNVRVE DATA SEQUENCE LDGRLLSTYK TLNDLILENT RHKRKIKAGV VSFHFVRPEM KGVNVTDLVQ DATA SEQUENCE QRMFALGTVG LTTCEIKFDI DEAAAGPKLS AIAQKSVGTA PSWLTMRRNF DATA SEQUENCE FKQLNNGTTE IADLPRPVGY RIAAIHIKAA GVDAVEFQID GTKWRDLLKK DATA SEQUENCE ADNDYILEQY GKAVLDNTYT IDFMLEGDVY QSVLLDQMIQ DLRLKIDSTM DATA SEQUENCE DEQAEIIVEY MGVWSRNGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 2 R N 0.750 121.231 120.500 -0.032 0.000 2.549 2 R HA 0.755 5.095 4.340 0.000 0.000 0.267 2 R C -0.553 175.731 176.300 -0.027 0.000 1.045 2 R CA -0.517 55.598 56.100 0.024 0.000 1.115 2 R CB 1.538 31.929 30.300 0.152 0.000 1.121 2 R HN 0.648 nan 8.270 nan 0.000 0.543 3 S N 1.024 116.780 115.700 0.093 0.000 2.519 3 S HA 0.528 4.998 4.470 0.000 0.000 0.309 3 S C -0.993 173.845 174.600 0.396 0.000 1.100 3 S CA -0.888 57.373 58.200 0.100 0.000 1.059 3 S CB 0.946 64.172 63.200 0.043 0.000 1.008 3 S HN 0.240 nan 8.310 nan 0.000 0.478 4 F N 2.601 122.551 119.950 0.000 0.000 2.361 4 F HA 0.617 5.144 4.527 0.000 0.000 0.364 4 F C -0.439 175.369 175.800 0.014 0.000 1.120 4 F CA -1.758 56.249 58.000 0.012 0.000 1.102 4 F CB 0.897 39.906 39.000 0.014 0.000 1.183 4 F HN 0.388 nan 8.300 nan 0.000 0.476 5 L N 3.695 125.027 121.223 0.182 0.000 2.346 5 L HA 0.416 4.756 4.340 0.000 0.000 0.274 5 L C 0.050 176.971 176.870 0.086 0.000 1.007 5 L CA -0.636 54.272 54.840 0.114 0.000 0.818 5 L CB 1.524 43.637 42.059 0.090 0.000 1.284 5 L HN 0.328 nan 8.230 nan 0.000 0.424 6 N N 2.792 121.534 118.700 0.069 0.000 2.482 6 N HA 0.176 4.916 4.740 0.000 0.000 0.242 6 N C -0.406 175.135 175.510 0.050 0.000 1.100 6 N CA -0.536 52.545 53.050 0.052 0.000 0.946 6 N CB 0.564 39.077 38.487 0.043 0.000 1.227 6 N HN 0.327 nan 8.380 nan 0.000 0.508 7 L N 2.290 123.545 121.223 0.053 0.000 2.536 7 L HA -0.074 4.266 4.340 0.000 0.000 0.294 7 L C 1.094 177.987 176.870 0.039 0.000 1.257 7 L CA 0.503 55.374 54.840 0.052 0.000 0.850 7 L CB -0.032 42.053 42.059 0.044 0.000 1.105 7 L HN 0.391 nan 8.230 nan 0.000 0.517 8 N N 0.378 119.098 118.700 0.035 0.000 2.374 8 N HA -0.062 4.678 4.740 0.000 0.000 0.241 8 N C 0.045 175.570 175.510 0.026 0.000 1.262 8 N CA 0.045 53.111 53.050 0.027 0.000 0.880 8 N CB 0.251 38.751 38.487 0.021 0.000 1.105 8 N HN 0.636 nan 8.380 nan 0.000 0.438 9 S N 1.068 116.782 115.700 0.024 0.000 2.552 9 S HA 0.070 4.540 4.470 0.000 0.000 0.289 9 S C 0.377 174.995 174.600 0.030 0.000 1.304 9 S CA -0.567 57.649 58.200 0.027 0.000 1.063 9 S CB -0.166 63.047 63.200 0.023 0.000 0.848 9 S HN 0.330 nan 8.310 nan 0.000 0.499 10 I N 6.367 126.963 120.570 0.045 0.000 2.452 10 I HA 0.219 4.389 4.170 0.000 0.000 0.287 10 I C -1.906 174.232 176.117 0.035 0.000 1.079 10 I CA -1.936 59.397 61.300 0.055 0.000 1.387 10 I CB 0.475 38.543 38.000 0.113 0.000 1.404 10 I HN 0.519 nan 8.210 nan 0.000 0.522 11 P HA 0.084 nan 4.420 nan 0.000 0.271 11 P C -0.663 176.630 177.300 -0.012 0.000 1.216 11 P CA -0.126 62.972 63.100 -0.004 0.000 0.771 11 P CB 0.309 31.998 31.700 -0.018 0.000 0.864 12 N N 0.015 118.712 118.700 -0.005 0.000 2.671 12 N HA -0.128 4.612 4.740 0.000 0.000 0.261 12 N C -0.828 174.683 175.510 0.002 0.000 1.053 12 N CA 0.449 53.495 53.050 -0.007 0.000 0.732 12 N CB -1.778 36.694 38.487 -0.024 0.000 0.887 12 N HN 0.148 nan 8.380 nan 0.000 0.546 13 V N 0.304 120.235 119.914 0.029 0.000 2.338 13 V HA 0.612 4.732 4.120 0.000 0.000 0.255 13 V C 0.801 176.924 176.094 0.050 0.000 1.082 13 V CA 0.044 62.380 62.300 0.060 0.000 0.951 13 V CB 0.675 32.552 31.823 0.091 0.000 1.102 13 V HN 0.602 nan 8.190 nan 0.000 0.489 14 A N 4.359 127.205 122.820 0.043 0.000 2.606 14 A HA 0.903 5.223 4.320 0.000 0.000 0.293 14 A C -0.120 177.486 177.584 0.037 0.000 1.082 14 A CA -0.307 51.751 52.037 0.035 0.000 0.685 14 A CB 1.325 20.337 19.000 0.020 0.000 1.284 14 A HN 1.183 nan 8.150 nan 0.000 0.408 15 A N -0.145 122.695 122.820 0.033 0.000 2.546 15 A HA 0.487 4.807 4.320 0.000 0.000 0.243 15 A C 1.611 179.208 177.584 0.022 0.000 1.063 15 A CA 1.178 53.234 52.037 0.031 0.000 0.757 15 A CB -0.790 18.225 19.000 0.026 0.000 0.991 15 A HN 2.849 nan 8.150 nan 0.000 0.503 16 G N 2.028 110.842 108.800 0.023 0.000 2.184 16 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 16 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 16 G C 0.217 175.118 174.900 0.002 0.000 0.975 16 G CA 0.462 45.569 45.100 0.012 0.000 0.642 16 G HN 0.874 nan 8.290 nan 0.000 0.536 17 N N 0.181 118.882 118.700 0.001 0.000 2.493 17 N HA 0.612 5.352 4.740 0.000 0.000 0.275 17 N C -0.328 175.146 175.510 -0.059 0.000 1.186 17 N CA -0.029 53.006 53.050 -0.025 0.000 0.978 17 N CB 1.336 39.810 38.487 -0.023 0.000 1.184 17 N HN 0.051 nan 8.380 nan 0.000 0.487 18 S N 0.713 116.353 115.700 -0.099 0.000 2.532 18 S HA 0.428 4.898 4.470 0.000 0.000 0.318 18 S C -0.452 173.987 174.600 -0.269 0.000 1.083 18 S CA -0.640 57.459 58.200 -0.168 0.000 1.131 18 S CB -0.180 62.951 63.200 -0.116 0.000 0.973 18 S HN 0.476 nan 8.310 nan 0.000 0.468 19 C N 1.895 120.884 119.300 -0.518 0.000 2.354 19 C HA 0.934 5.394 4.460 0.000 0.000 0.381 19 C C 0.701 175.231 174.990 -0.767 0.000 1.240 19 C CA -0.749 57.911 59.018 -0.596 0.000 2.089 19 C CB 1.378 28.795 27.740 -0.539 0.000 2.234 19 C HN 0.687 nan 8.230 nan 0.000 0.544 20 S N -0.497 114.945 115.700 -0.429 0.000 2.537 20 S HA 0.638 5.108 4.470 0.000 0.000 0.270 20 S C -1.503 173.070 174.600 -0.046 0.000 1.142 20 S CA -0.482 57.581 58.200 -0.228 0.000 0.870 20 S CB 0.678 63.787 63.200 -0.152 0.000 1.112 20 S HN 0.580 nan 8.310 nan 0.000 0.466 21 I N 4.290 124.880 120.570 0.035 0.000 2.361 21 I HA 0.285 4.455 4.170 0.000 0.000 0.282 21 I C -0.090 175.987 176.117 -0.066 0.000 1.075 21 I CA -0.470 60.838 61.300 0.012 0.000 1.205 21 I CB 0.814 38.823 38.000 0.014 0.000 1.406 21 I HN 0.444 nan 8.210 nan 0.000 0.481 22 K N 7.216 127.581 120.400 -0.059 0.000 2.349 22 K HA 0.390 4.710 4.320 0.000 0.000 0.289 22 K C -0.638 175.911 176.600 -0.086 0.000 1.064 22 K CA -0.260 55.983 56.287 -0.073 0.000 0.947 22 K CB 0.831 33.302 32.500 -0.048 0.000 1.007 22 K HN 0.494 nan 8.250 nan 0.000 0.478 23 L N 5.511 126.647 121.223 -0.144 0.000 2.292 23 L HA 0.308 4.648 4.340 0.000 0.000 0.284 23 L C -2.123 174.736 176.870 -0.018 0.000 1.065 23 L CA -2.413 52.327 54.840 -0.166 0.000 0.806 23 L CB 0.672 42.417 42.059 -0.523 0.000 1.175 23 L HN 0.284 nan 8.230 nan 0.000 0.431 24 P HA 0.159 nan 4.420 nan 0.000 0.271 24 P C -0.488 176.888 177.300 0.128 0.000 1.220 24 P CA -0.151 63.006 63.100 0.094 0.000 0.768 24 P CB 0.580 32.339 31.700 0.098 0.000 0.848 25 I N 2.147 122.752 120.570 0.058 0.000 2.581 25 I HA 0.413 4.583 4.170 0.000 0.000 0.288 25 I C 1.621 177.748 176.117 0.017 0.000 1.047 25 I CA 1.245 62.570 61.300 0.040 0.000 1.374 25 I CB 0.247 38.250 38.000 0.006 0.000 1.423 25 I HN 0.709 nan 8.210 nan 0.000 0.549 26 G N 3.570 112.368 108.800 -0.004 0.000 3.465 26 G HA2 -0.081 3.878 3.960 0.000 0.000 0.196 26 G HA3 -0.081 3.878 3.960 0.000 0.000 0.196 26 G C 0.236 175.100 174.900 -0.060 0.000 1.170 26 G CA -0.511 44.573 45.100 -0.027 0.000 0.887 26 G HN 0.460 nan 8.290 nan 0.000 0.444 27 Q N 0.227 119.957 119.800 -0.115 0.000 2.823 27 Q HA 0.664 5.004 4.340 0.000 0.000 0.230 27 Q C -0.901 174.962 176.000 -0.229 0.000 1.026 27 Q CA -0.298 55.396 55.803 -0.182 0.000 0.940 27 Q CB 0.793 29.382 28.738 -0.248 0.000 1.382 27 Q HN 0.160 nan 8.270 nan 0.000 0.502 28 T N 1.071 115.473 114.554 -0.253 0.000 2.797 28 T HA 0.463 4.813 4.350 0.000 0.000 0.279 28 T C -1.139 173.393 174.700 -0.279 0.000 0.991 28 T CA -0.340 61.650 62.100 -0.184 0.000 0.979 28 T CB 0.116 68.942 68.868 -0.070 0.000 0.943 28 T HN 0.211 nan 8.240 nan 0.000 0.444 29 Y N 2.289 122.533 120.300 -0.093 0.000 2.434 29 Y HA 0.265 4.815 4.550 0.000 0.000 0.341 29 Y C 1.580 177.511 175.900 0.053 0.000 0.965 29 Y CA -0.597 57.469 58.100 -0.057 0.000 1.205 29 Y CB 0.761 39.118 38.460 -0.171 0.000 1.121 29 Y HN 0.738 nan 8.280 nan 0.000 0.507 30 E N 1.712 122.053 120.200 0.234 0.000 2.086 30 E HA 0.073 4.423 4.350 0.000 0.000 0.190 30 E C -0.372 176.438 176.600 0.350 0.000 0.975 30 E CA 0.749 57.311 56.400 0.270 0.000 0.813 30 E CB 0.466 30.267 29.700 0.168 0.000 0.768 30 E HN 0.253 nan 8.360 nan 0.000 0.457 31 V N 1.190 121.255 119.914 0.252 0.000 2.932 31 V HA 0.359 4.479 4.120 0.000 0.000 0.307 31 V C -0.928 175.238 176.094 0.119 0.000 1.147 31 V CA -0.688 61.672 62.300 0.099 0.000 0.951 31 V CB 2.428 34.174 31.823 -0.128 0.000 1.031 31 V HN 0.061 nan 8.190 nan 0.000 0.426 32 I N 2.886 123.509 120.570 0.088 0.000 2.439 32 I HA 0.386 4.556 4.170 0.000 0.000 0.283 32 I C -1.068 175.087 176.117 0.063 0.000 1.023 32 I CA -0.368 60.989 61.300 0.096 0.000 1.100 32 I CB 1.749 39.808 38.000 0.098 0.000 1.238 32 I HN 0.576 nan 8.210 nan 0.000 0.445 33 D N 7.364 127.762 120.400 -0.004 0.000 2.347 33 D HA 0.250 4.890 4.640 0.000 0.000 0.235 33 D C -0.469 175.848 176.300 0.027 0.000 1.149 33 D CA -0.287 53.703 54.000 -0.018 0.000 0.850 33 D CB 2.257 43.015 40.800 -0.070 0.000 1.061 33 D HN 0.166 nan 8.370 nan 0.000 0.487 34 L N 2.949 124.213 121.223 0.069 0.000 2.262 34 L HA 0.286 4.626 4.340 0.000 0.000 0.288 34 L C -0.013 176.902 176.870 0.075 0.000 1.035 34 L CA -0.482 54.407 54.840 0.082 0.000 0.820 34 L CB 0.779 42.921 42.059 0.138 0.000 1.204 34 L HN 0.202 nan 8.230 nan 0.000 0.424 35 R N 4.474 124.992 120.500 0.030 0.000 2.297 35 R HA 0.480 4.820 4.340 0.000 0.000 0.308 35 R C -1.549 174.765 176.300 0.023 0.000 1.029 35 R CA -0.421 55.655 56.100 -0.039 0.000 0.929 35 R CB 0.707 30.970 30.300 -0.062 0.000 1.046 35 R HN 0.724 nan 8.270 nan 0.000 0.461 36 Y N 0.331 120.603 120.300 -0.045 0.000 2.545 36 Y HA 0.694 5.244 4.550 0.000 0.000 0.348 36 Y C -1.159 174.724 175.900 -0.029 0.000 1.002 36 Y CA -1.022 57.052 58.100 -0.043 0.000 1.039 36 Y CB 1.934 40.352 38.460 -0.070 0.000 1.271 36 Y HN 0.622 nan 8.280 nan 0.000 0.467 37 S N 0.350 116.130 115.700 0.133 0.000 2.552 37 S HA 0.580 5.050 4.470 0.000 0.000 0.272 37 S C 0.134 174.790 174.600 0.094 0.000 1.150 37 S CA -0.424 57.818 58.200 0.070 0.000 0.849 37 S CB 0.968 64.160 63.200 -0.014 0.000 1.113 37 S HN 2.420 nan 8.310 nan 0.000 0.458 38 G N -0.281 108.566 108.800 0.077 0.000 2.148 38 G HA2 -0.037 3.923 3.960 0.000 0.000 0.254 38 G HA3 -0.037 3.923 3.960 0.000 0.000 0.254 38 G C 0.066 175.007 174.900 0.069 0.000 0.981 38 G CA 0.386 45.522 45.100 0.060 0.000 0.670 38 G HN 1.919 nan 8.290 nan 0.000 0.528 39 V N -0.196 119.776 119.914 0.097 0.000 3.098 39 V HA 0.780 4.900 4.120 0.000 0.000 0.294 39 V C 0.213 176.336 176.094 0.048 0.000 1.351 39 V CA 0.562 62.899 62.300 0.062 0.000 0.999 39 V CB 2.177 34.028 31.823 0.047 0.000 1.104 39 V HN 1.289 nan 8.190 nan 0.000 0.438 40 T N 3.183 117.723 114.554 -0.022 0.000 2.918 40 T HA 0.567 4.917 4.350 0.000 0.000 0.283 40 T C -2.051 172.506 174.700 -0.238 0.000 1.001 40 T CA -1.519 60.531 62.100 -0.084 0.000 1.041 40 T CB 1.659 70.503 68.868 -0.040 0.000 1.028 40 T HN 0.501 nan 8.240 nan 0.000 0.511 41 P HA -0.044 nan 4.420 nan 0.000 0.218 41 P C 1.470 178.632 177.300 -0.230 0.000 1.148 41 P CA 0.900 63.740 63.100 -0.433 0.000 0.822 41 P CB -0.074 31.392 31.700 -0.390 0.000 0.784 42 S N -0.939 114.675 115.700 -0.142 0.000 2.481 42 S HA -0.089 4.381 4.470 0.000 0.000 0.231 42 S C 1.702 176.271 174.600 -0.052 0.000 0.996 42 S CA 0.735 58.890 58.200 -0.075 0.000 0.942 42 S CB -0.623 62.549 63.200 -0.045 0.000 0.768 42 S HN 0.320 nan 8.310 nan 0.000 0.520 43 Q N 0.152 119.913 119.800 -0.066 0.000 2.403 43 Q HA 0.218 4.558 4.340 0.000 0.000 0.203 43 Q C -0.350 175.642 176.000 -0.013 0.000 0.932 43 Q CA 0.303 56.089 55.803 -0.028 0.000 0.945 43 Q CB 0.284 29.010 28.738 -0.020 0.000 1.045 43 Q HN 0.384 nan 8.270 nan 0.000 0.511 44 I N 2.565 123.102 120.570 -0.055 0.000 2.316 44 I HA 0.178 4.348 4.170 0.000 0.000 0.286 44 I C -0.267 175.866 176.117 0.025 0.000 1.107 44 I CA 0.028 61.315 61.300 -0.021 0.000 1.219 44 I CB 0.331 38.219 38.000 -0.187 0.000 1.455 44 I HN 0.000 nan 8.210 nan 0.000 0.498 45 K N 4.799 125.250 120.400 0.086 0.000 2.109 45 K HA 0.357 4.677 4.320 0.000 0.000 0.243 45 K C 0.323 177.005 176.600 0.137 0.000 1.006 45 K CA -0.808 55.534 56.287 0.091 0.000 0.917 45 K CB 0.622 33.162 32.500 0.067 0.000 1.081 45 K HN 0.329 nan 8.250 nan 0.000 0.468 46 N N -0.226 118.547 118.700 0.123 0.000 2.669 46 N HA -0.158 4.582 4.740 0.000 0.000 0.266 46 N C -1.027 174.594 175.510 0.185 0.000 1.024 46 N CA 0.412 53.541 53.050 0.132 0.000 0.766 46 N CB -1.471 37.070 38.487 0.091 0.000 0.898 46 N HN 0.244 nan 8.380 nan 0.000 0.548 47 V N 1.292 121.343 119.914 0.228 0.000 2.427 47 V HA 0.181 4.301 4.120 0.000 0.000 0.268 47 V C 0.991 177.266 176.094 0.300 0.000 1.046 47 V CA -0.082 62.394 62.300 0.294 0.000 0.970 47 V CB 0.472 32.456 31.823 0.269 0.000 1.001 47 V HN 0.243 nan 8.190 nan 0.000 0.476 48 R N 3.750 124.394 120.500 0.240 0.000 2.480 48 R HA 0.666 5.006 4.340 0.000 0.000 0.306 48 R C -1.370 175.027 176.300 0.162 0.000 0.958 48 R CA -0.762 55.447 56.100 0.181 0.000 0.861 48 R CB 2.111 32.473 30.300 0.103 0.000 1.171 48 R HN 0.430 nan 8.270 nan 0.000 0.445 49 V N 3.324 123.344 119.914 0.176 0.000 2.348 49 V HA 0.189 4.309 4.120 0.000 0.000 0.270 49 V C -0.046 176.089 176.094 0.069 0.000 1.037 49 V CA -0.338 62.039 62.300 0.129 0.000 0.872 49 V CB 0.891 32.849 31.823 0.226 0.000 1.002 49 V HN 0.737 nan 8.190 nan 0.000 0.464 50 E N 5.659 125.867 120.200 0.014 0.000 2.187 50 E HA 0.589 4.939 4.350 0.000 0.000 0.268 50 E C -1.207 175.358 176.600 -0.059 0.000 0.896 50 E CA -0.687 55.716 56.400 0.004 0.000 0.766 50 E CB 2.510 32.217 29.700 0.011 0.000 1.142 50 E HN 0.499 nan 8.360 nan 0.000 0.408 51 L N 3.221 124.413 121.223 -0.053 0.000 2.316 51 L HA 0.284 4.624 4.340 0.000 0.000 0.280 51 L C -0.566 176.323 176.870 0.031 0.000 1.006 51 L CA -0.544 54.176 54.840 -0.199 0.000 0.836 51 L CB 0.870 42.510 42.059 -0.699 0.000 1.221 51 L HN 0.606 nan 8.230 nan 0.000 0.418 52 D N 3.106 123.511 120.400 0.007 0.000 2.907 52 D HA -0.174 4.466 4.640 0.000 0.000 0.226 52 D C 1.178 177.537 176.300 0.099 0.000 1.141 52 D CA 1.614 55.672 54.000 0.096 0.000 0.779 52 D CB -0.775 40.169 40.800 0.240 0.000 1.095 52 D HN 1.076 nan 8.370 nan 0.000 0.430 53 G N -0.926 107.908 108.800 0.058 0.000 2.225 53 G HA2 -0.384 3.576 3.960 0.000 0.000 0.254 53 G HA3 -0.384 3.576 3.960 0.000 0.000 0.254 53 G C 0.386 175.321 174.900 0.059 0.000 0.988 53 G CA 0.459 45.586 45.100 0.044 0.000 0.625 53 G HN 0.563 nan 8.290 nan 0.000 0.527 54 R N -0.220 120.348 120.500 0.114 0.000 2.457 54 R HA 0.672 5.012 4.340 0.000 0.000 0.284 54 R C 0.056 176.422 176.300 0.110 0.000 1.024 54 R CA -0.843 55.326 56.100 0.115 0.000 1.025 54 R CB 1.437 31.845 30.300 0.180 0.000 1.063 54 R HN 0.256 nan 8.270 nan 0.000 0.493 55 L N 2.780 124.031 121.223 0.047 0.000 2.367 55 L HA 0.099 4.439 4.340 0.000 0.000 0.275 55 L C 0.159 177.064 176.870 0.059 0.000 1.129 55 L CA 0.182 55.039 54.840 0.029 0.000 0.839 55 L CB 0.901 42.939 42.059 -0.035 0.000 1.133 55 L HN 0.733 nan 8.230 nan 0.000 0.453 56 L N 3.191 124.475 121.223 0.102 0.000 2.379 56 L HA 0.462 4.802 4.340 0.000 0.000 0.190 56 L C 0.472 177.423 176.870 0.134 0.000 1.111 56 L CA 0.743 55.679 54.840 0.161 0.000 0.820 56 L CB 0.271 42.431 42.059 0.167 0.000 1.046 56 L HN 0.668 nan 8.230 nan 0.000 0.485 57 S N -1.269 114.517 115.700 0.144 0.000 2.568 57 S HA 0.629 5.099 4.470 0.000 0.000 0.293 57 S C -0.780 173.855 174.600 0.058 0.000 1.089 57 S CA -0.435 57.826 58.200 0.103 0.000 0.945 57 S CB 1.859 65.179 63.200 0.201 0.000 1.077 57 S HN 0.332 nan 8.310 nan 0.000 0.485 58 T N 1.793 116.281 114.554 -0.110 0.000 2.916 58 T HA 0.695 5.045 4.350 0.000 0.000 0.298 58 T C -2.128 172.417 174.700 -0.258 0.000 1.031 58 T CA -0.364 61.698 62.100 -0.064 0.000 0.993 58 T CB 0.542 69.382 68.868 -0.048 0.000 1.045 58 T HN 0.466 nan 8.240 nan 0.000 0.454 59 Y N 3.148 123.482 120.300 0.057 0.000 2.338 59 Y HA 0.436 4.986 4.550 0.000 0.000 0.333 59 Y C 1.325 177.249 175.900 0.039 0.000 0.968 59 Y CA -0.998 57.119 58.100 0.029 0.000 1.123 59 Y CB 2.195 40.660 38.460 0.008 0.000 1.165 59 Y HN 0.659 nan 8.280 nan 0.000 0.452 60 K N 0.850 121.345 120.400 0.158 0.000 2.074 60 K HA -0.127 4.193 4.320 0.000 0.000 0.209 60 K C 0.532 177.203 176.600 0.120 0.000 1.048 60 K CA 1.828 58.199 56.287 0.140 0.000 0.926 60 K CB 0.149 32.739 32.500 0.149 0.000 0.713 60 K HN 0.801 nan 8.250 nan 0.000 0.444 61 T N -3.572 111.045 114.554 0.105 0.000 2.843 61 T HA 0.173 4.523 4.350 0.000 0.000 0.302 61 T C 0.383 175.069 174.700 -0.022 0.000 1.232 61 T CA -0.930 61.192 62.100 0.037 0.000 1.009 61 T CB 1.115 69.986 68.868 0.005 0.000 1.254 61 T HN -0.040 nan 8.240 nan 0.000 0.504 62 L N 1.791 122.937 121.223 -0.127 0.000 2.353 62 L HA 0.149 4.489 4.340 0.000 0.000 0.220 62 L C 2.139 178.848 176.870 -0.268 0.000 1.133 62 L CA 1.666 56.344 54.840 -0.270 0.000 0.798 62 L CB -1.087 40.758 42.059 -0.356 0.000 0.922 62 L HN 0.856 nan 8.230 nan 0.000 0.445 63 N N -0.532 118.064 118.700 -0.174 0.000 2.309 63 N HA -0.184 4.556 4.740 0.000 0.000 0.182 63 N C 1.489 176.937 175.510 -0.103 0.000 1.018 63 N CA 1.260 54.226 53.050 -0.139 0.000 0.876 63 N CB -0.096 38.336 38.487 -0.092 0.000 0.972 63 N HN 0.398 nan 8.380 nan 0.000 0.434 64 D N -0.450 119.920 120.400 -0.050 0.000 2.224 64 D HA -0.106 4.534 4.640 0.000 0.000 0.205 64 D C 1.653 177.963 176.300 0.016 0.000 0.965 64 D CA 0.422 54.441 54.000 0.032 0.000 0.852 64 D CB 0.171 41.073 40.800 0.171 0.000 0.947 64 D HN 0.274 nan 8.370 nan 0.000 0.494 65 L N 0.754 121.846 121.223 -0.217 0.000 2.179 65 L HA 0.014 4.354 4.340 0.000 0.000 0.208 65 L C 2.026 178.731 176.870 -0.276 0.000 1.096 65 L CA 0.988 55.559 54.840 -0.447 0.000 0.779 65 L CB -0.181 41.290 42.059 -0.980 0.000 0.922 65 L HN -0.088 nan 8.230 nan 0.000 0.443 66 I N -1.050 119.385 120.570 -0.223 0.000 2.315 66 I HA -0.283 3.887 4.170 0.000 0.000 0.248 66 I C 2.182 178.235 176.117 -0.107 0.000 1.117 66 I CA 1.155 62.366 61.300 -0.147 0.000 1.404 66 I CB -0.184 37.744 38.000 -0.120 0.000 1.071 66 I HN 0.241 nan 8.210 nan 0.000 0.419 67 L N 0.255 121.417 121.223 -0.103 0.000 2.156 67 L HA -0.174 4.166 4.340 0.000 0.000 0.208 67 L C 2.558 179.355 176.870 -0.121 0.000 1.095 67 L CA 1.145 55.924 54.840 -0.101 0.000 0.770 67 L CB -0.573 41.427 42.059 -0.098 0.000 0.914 67 L HN 0.312 nan 8.230 nan 0.000 0.439 68 E N 0.655 120.796 120.200 -0.099 0.000 2.077 68 E HA -0.236 4.114 4.350 0.000 0.000 0.193 68 E C 1.821 178.402 176.600 -0.031 0.000 0.989 68 E CA 1.446 57.800 56.400 -0.075 0.000 0.800 68 E CB 0.127 29.844 29.700 0.029 0.000 0.746 68 E HN 0.443 nan 8.360 nan 0.000 0.452 69 N N -0.104 118.569 118.700 -0.046 0.000 2.216 69 N HA -0.078 4.662 4.740 0.000 0.000 0.183 69 N C 1.778 177.256 175.510 -0.053 0.000 1.017 69 N CA 1.640 54.664 53.050 -0.043 0.000 0.861 69 N CB -0.554 37.901 38.487 -0.053 0.000 0.986 69 N HN 0.175 nan 8.380 nan 0.000 0.428 70 T N 0.966 115.477 114.554 -0.072 0.000 2.788 70 T HA -0.099 4.251 4.350 0.000 0.000 0.268 70 T C 1.943 176.585 174.700 -0.097 0.000 1.044 70 T CA 0.800 62.855 62.100 -0.074 0.000 1.139 70 T CB 0.041 68.865 68.868 -0.072 0.000 0.867 70 T HN 0.242 nan 8.240 nan 0.000 0.454 71 R N 0.184 120.593 120.500 -0.152 0.000 2.105 71 R HA -0.115 4.225 4.340 0.000 0.000 0.239 71 R C 1.897 178.035 176.300 -0.270 0.000 1.135 71 R CA 1.281 57.239 56.100 -0.237 0.000 0.967 71 R CB -0.152 29.941 30.300 -0.345 0.000 0.861 71 R HN 0.507 nan 8.270 nan 0.000 0.442 72 H N 0.202 119.216 119.070 -0.093 0.000 2.539 72 H HA 0.116 4.672 4.556 0.000 0.000 0.267 72 H C 0.197 175.467 175.328 -0.096 0.000 0.982 72 H CA 0.362 56.352 56.048 -0.097 0.000 1.146 72 H CB 0.447 30.130 29.762 -0.131 0.000 1.382 72 H HN 0.117 nan 8.280 nan 0.000 0.577 73 K N 0.951 121.346 120.400 -0.009 0.000 3.117 73 K HA -0.175 4.145 4.320 0.000 0.000 0.269 73 K C -0.072 176.507 176.600 -0.035 0.000 1.098 73 K CA 0.330 56.601 56.287 -0.026 0.000 0.785 73 K CB -0.952 31.535 32.500 -0.022 0.000 1.242 73 K HN 0.388 nan 8.250 nan 0.000 0.491 74 R N 1.142 121.609 120.500 -0.055 0.000 2.560 74 R HA 0.168 4.508 4.340 0.000 0.000 0.270 74 R C 0.412 176.681 176.300 -0.052 0.000 1.074 74 R CA -0.832 55.208 56.100 -0.100 0.000 1.140 74 R CB 0.425 30.581 30.300 -0.239 0.000 1.073 74 R HN -0.069 nan 8.270 nan 0.000 0.527 75 K N 2.351 122.735 120.400 -0.027 0.000 2.430 75 K HA 0.028 4.348 4.320 0.000 0.000 0.280 75 K C -0.682 175.921 176.600 0.005 0.000 1.063 75 K CA 0.544 56.830 56.287 -0.003 0.000 1.071 75 K CB 0.188 32.696 32.500 0.013 0.000 0.899 75 K HN 0.345 nan 8.250 nan 0.000 0.473 76 I N 4.217 124.783 120.570 -0.007 0.000 2.404 76 I HA 0.340 4.510 4.170 0.000 0.000 0.293 76 I C -0.264 175.846 176.117 -0.011 0.000 0.992 76 I CA -0.816 60.479 61.300 -0.008 0.000 1.149 76 I CB 1.362 39.352 38.000 -0.016 0.000 1.315 76 I HN 0.559 nan 8.210 nan 0.000 0.446 77 K N 4.472 124.864 120.400 -0.014 0.000 2.443 77 K HA 0.729 5.049 4.320 0.000 0.000 0.252 77 K C -0.749 175.825 176.600 -0.045 0.000 0.933 77 K CA -0.430 55.839 56.287 -0.030 0.000 0.792 77 K CB 2.015 34.491 32.500 -0.040 0.000 1.185 77 K HN 0.700 nan 8.250 nan 0.000 0.425 78 A N 2.290 125.079 122.820 -0.052 0.000 2.488 78 A HA 0.479 4.799 4.320 0.000 0.000 0.249 78 A C 1.133 178.587 177.584 -0.217 0.000 1.083 78 A CA 0.929 52.923 52.037 -0.072 0.000 0.768 78 A CB -0.664 18.310 19.000 -0.044 0.000 1.017 78 A HN 1.342 nan 8.150 nan 0.000 0.496 79 G N 0.644 109.148 108.800 -0.493 0.000 2.176 79 G HA2 -0.057 3.903 3.960 0.000 0.000 0.232 79 G HA3 -0.057 3.903 3.960 0.000 0.000 0.232 79 G C 0.021 174.371 174.900 -0.917 0.000 0.986 79 G CA 0.138 44.694 45.100 -0.908 0.000 0.643 79 G HN 1.796 nan 8.290 nan 0.000 0.522 80 V N -0.640 118.983 119.914 -0.485 0.000 2.932 80 V HA 0.817 4.937 4.120 0.000 0.000 0.307 80 V C -0.649 175.484 176.094 0.065 0.000 1.147 80 V CA -0.584 61.624 62.300 -0.154 0.000 0.951 80 V CB 2.093 33.846 31.823 -0.116 0.000 1.031 80 V HN 0.870 nan 8.190 nan 0.000 0.426 81 V N 2.831 122.801 119.914 0.094 0.000 2.623 81 V HA 0.706 4.826 4.120 0.000 0.000 0.304 81 V C -0.302 175.721 176.094 -0.118 0.000 1.054 81 V CA 0.123 62.410 62.300 -0.021 0.000 0.882 81 V CB 2.513 34.285 31.823 -0.084 0.000 1.002 81 V HN 1.016 nan 8.190 nan 0.000 0.424 82 S N 5.997 121.594 115.700 -0.171 0.000 2.565 82 S HA 0.669 5.139 4.470 0.000 0.000 0.290 82 S C -0.806 173.560 174.600 -0.390 0.000 1.150 82 S CA -0.270 57.791 58.200 -0.231 0.000 1.058 82 S CB 1.388 64.385 63.200 -0.339 0.000 1.032 82 S HN 0.564 nan 8.310 nan 0.000 0.510 83 F N 2.571 122.279 119.950 -0.403 0.000 2.303 83 F HA 0.235 4.762 4.527 0.000 0.000 0.368 83 F C 0.911 176.287 175.800 -0.706 0.000 1.105 83 F CA -0.487 57.185 58.000 -0.547 0.000 1.153 83 F CB 0.478 39.111 39.000 -0.612 0.000 1.362 83 F HN 0.542 nan 8.300 nan 0.000 0.511 84 H N 5.502 124.382 119.070 -0.317 0.000 3.008 84 H HA 0.071 4.627 4.556 0.000 0.000 0.268 84 H C 0.461 175.668 175.328 -0.202 0.000 1.323 84 H CA 0.099 56.027 56.048 -0.201 0.000 1.401 84 H CB 0.386 30.067 29.762 -0.135 0.000 1.556 84 H HN 0.590 nan 8.280 nan 0.000 0.502 85 F N 1.206 121.275 119.950 0.198 0.000 2.187 85 F HA -0.079 4.448 4.527 0.000 0.000 0.295 85 F C 1.505 177.439 175.800 0.224 0.000 1.091 85 F CA 0.318 58.447 58.000 0.214 0.000 1.308 85 F CB 0.028 39.145 39.000 0.195 0.000 1.030 85 F HN 0.179 nan 8.300 nan 0.000 0.487 86 V N 2.492 122.624 119.914 0.364 0.000 2.508 86 V HA 0.087 4.207 4.120 0.000 0.000 0.281 86 V C 0.285 176.466 176.094 0.145 0.000 1.041 86 V CA -0.430 62.037 62.300 0.279 0.000 1.016 86 V CB 0.578 32.537 31.823 0.227 0.000 0.984 86 V HN 0.128 nan 8.190 nan 0.000 0.478 87 R N 6.624 127.146 120.500 0.035 0.000 2.235 87 R HA 0.240 4.580 4.340 0.000 0.000 0.338 87 R C -1.878 174.353 176.300 -0.115 0.000 1.087 87 R CA -1.577 54.414 56.100 -0.180 0.000 0.948 87 R CB 0.820 30.812 30.300 -0.513 0.000 1.099 87 R HN 0.496 nan 8.270 nan 0.000 0.483 88 P HA -0.117 nan 4.420 nan 0.000 0.225 88 P C 0.128 177.375 177.300 -0.087 0.000 1.148 88 P CA 0.991 64.048 63.100 -0.071 0.000 0.779 88 P CB 0.400 32.049 31.700 -0.085 0.000 0.780 89 E N -1.745 118.361 120.200 -0.156 0.000 2.478 89 E HA 0.046 4.396 4.350 0.000 0.000 0.194 89 E C 0.586 177.141 176.600 -0.074 0.000 1.045 89 E CA 0.271 56.604 56.400 -0.112 0.000 0.868 89 E CB -0.584 29.028 29.700 -0.146 0.000 0.885 89 E HN 0.168 nan 8.360 nan 0.000 0.505 90 M N 1.481 121.034 119.600 -0.078 0.000 2.249 90 M HA 0.102 4.582 4.480 0.000 0.000 0.340 90 M C 0.076 176.382 176.300 0.009 0.000 1.166 90 M CA 0.497 55.782 55.300 -0.025 0.000 1.115 90 M CB 0.104 32.724 32.600 0.032 0.000 1.606 90 M HN -0.212 nan 8.290 nan 0.000 0.448 91 K N 1.478 121.890 120.400 0.020 0.000 2.397 91 K HA 0.574 4.894 4.320 0.000 0.000 0.253 91 K C -0.008 176.615 176.600 0.039 0.000 0.932 91 K CA -0.512 55.793 56.287 0.029 0.000 0.795 91 K CB 2.161 34.680 32.500 0.032 0.000 1.159 91 K HN 0.873 nan 8.250 nan 0.000 0.424 92 G N 0.398 109.221 108.800 0.038 0.000 2.444 92 G HA2 0.299 4.259 3.960 0.000 0.000 0.268 92 G HA3 0.299 4.259 3.960 0.000 0.000 0.268 92 G C 0.563 175.494 174.900 0.052 0.000 1.203 92 G CA -0.448 44.679 45.100 0.044 0.000 0.835 92 G HN 0.349 nan 8.290 nan 0.000 0.543 93 V N 1.113 121.071 119.914 0.073 0.000 2.908 93 V HA 0.218 4.338 4.120 0.000 0.000 0.240 93 V C 1.348 177.455 176.094 0.022 0.000 1.117 93 V CA 1.072 63.403 62.300 0.052 0.000 1.133 93 V CB 0.001 31.866 31.823 0.069 0.000 0.857 93 V HN 0.619 nan 8.190 nan 0.000 0.478 94 N N -0.461 118.259 118.700 0.034 0.000 2.170 94 N HA 0.323 5.063 4.740 0.000 0.000 0.222 94 N C -0.469 175.054 175.510 0.022 0.000 1.218 94 N CA 0.607 53.665 53.050 0.013 0.000 0.889 94 N CB 1.842 40.326 38.487 -0.005 0.000 1.083 94 N HN 0.556 nan 8.380 nan 0.000 0.520 95 V N -2.988 116.944 119.914 0.030 0.000 3.160 95 V HA 0.655 4.775 4.120 0.000 0.000 0.310 95 V C 0.343 176.449 176.094 0.021 0.000 1.181 95 V CA -1.008 61.305 62.300 0.021 0.000 1.047 95 V CB 1.045 32.877 31.823 0.015 0.000 1.068 95 V HN 0.086 nan 8.190 nan 0.000 0.441 96 T N -1.457 113.108 114.554 0.018 0.000 2.860 96 T HA 0.214 4.564 4.350 0.000 0.000 0.299 96 T C 0.567 175.281 174.700 0.024 0.000 1.045 96 T CA 0.500 62.612 62.100 0.020 0.000 1.071 96 T CB 0.608 69.487 68.868 0.018 0.000 0.985 96 T HN 0.768 nan 8.240 nan 0.000 0.537 97 D N 0.503 120.918 120.400 0.026 0.000 2.123 97 D HA -0.068 4.572 4.640 0.000 0.000 0.196 97 D C 2.080 178.402 176.300 0.036 0.000 0.992 97 D CA 0.950 54.968 54.000 0.030 0.000 0.833 97 D CB -0.322 40.494 40.800 0.026 0.000 0.954 97 D HN 0.501 nan 8.370 nan 0.000 0.455 98 L N 0.227 121.470 121.223 0.034 0.000 2.042 98 L HA -0.175 4.165 4.340 0.000 0.000 0.210 98 L C 2.440 179.337 176.870 0.045 0.000 1.076 98 L CA 0.733 55.598 54.840 0.042 0.000 0.749 98 L CB -0.259 41.822 42.059 0.036 0.000 0.893 98 L HN -0.012 nan 8.230 nan 0.000 0.432 99 V N -0.860 119.073 119.914 0.031 0.000 2.427 99 V HA -0.282 3.838 4.120 0.000 0.000 0.248 99 V C 2.357 178.458 176.094 0.013 0.000 1.051 99 V CA 1.595 63.907 62.300 0.019 0.000 1.048 99 V CB -0.373 31.453 31.823 0.006 0.000 0.666 99 V HN 0.424 nan 8.190 nan 0.000 0.456 100 Q N -0.110 119.703 119.800 0.023 0.000 2.224 100 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 100 Q C 2.163 178.257 176.000 0.156 0.000 0.970 100 Q CA 1.634 57.457 55.803 0.033 0.000 0.865 100 Q CB -0.174 28.585 28.738 0.035 0.000 0.922 100 Q HN 0.741 nan 8.270 nan 0.000 0.445 101 Q N -0.966 118.919 119.800 0.140 0.000 2.089 101 Q HA 0.023 4.363 4.340 0.000 0.000 0.195 101 Q C 1.980 178.127 176.000 0.245 0.000 0.963 101 Q CA 0.964 56.880 55.803 0.187 0.000 0.834 101 Q CB -0.008 28.788 28.738 0.096 0.000 0.906 101 Q HN 0.239 nan 8.270 nan 0.000 0.452 102 R N 0.840 121.433 120.500 0.155 0.000 2.189 102 R HA -0.030 4.310 4.340 0.000 0.000 0.223 102 R C 2.246 178.624 176.300 0.130 0.000 1.092 102 R CA 1.103 57.288 56.100 0.142 0.000 0.989 102 R CB -0.392 29.962 30.300 0.090 0.000 0.876 102 R HN 0.356 nan 8.270 nan 0.000 0.457 103 M N -0.087 119.555 119.600 0.069 0.000 2.539 103 M HA -0.099 4.381 4.480 0.000 0.000 0.261 103 M C 0.423 176.648 176.300 -0.125 0.000 1.069 103 M CA 1.666 56.914 55.300 -0.086 0.000 1.081 103 M CB 0.084 32.513 32.600 -0.285 0.000 1.412 103 M HN 0.024 nan 8.290 nan 0.000 0.482 104 F N 0.999 121.025 119.950 0.126 0.000 2.727 104 F HA 0.437 4.964 4.527 0.000 0.000 0.302 104 F C 1.504 177.438 175.800 0.223 0.000 1.097 104 F CA -0.182 57.938 58.000 0.200 0.000 1.330 104 F CB -0.341 38.770 39.000 0.186 0.000 1.084 104 F HN 0.130 nan 8.300 nan 0.000 0.578 105 A N 0.939 123.942 122.820 0.306 0.000 2.520 105 A HA 0.171 4.491 4.320 0.000 0.000 0.235 105 A C -0.064 177.595 177.584 0.125 0.000 1.065 105 A CA -0.324 51.859 52.037 0.242 0.000 0.764 105 A CB 0.018 19.114 19.000 0.159 0.000 1.002 105 A HN 0.245 nan 8.150 nan 0.000 0.502 106 L N 3.329 124.537 121.223 -0.025 0.000 2.404 106 L HA 0.461 4.801 4.340 0.000 0.000 0.277 106 L C 0.861 177.662 176.870 -0.114 0.000 1.184 106 L CA 0.382 55.077 54.840 -0.243 0.000 1.013 106 L CB -0.409 41.133 42.059 -0.860 0.000 1.318 106 L HN 0.682 nan 8.230 nan 0.000 0.435 107 G N 1.980 110.740 108.800 -0.067 0.000 2.483 107 G HA2 0.358 4.318 3.960 0.000 0.000 0.248 107 G HA3 0.358 4.318 3.960 0.000 0.000 0.248 107 G C 0.682 175.532 174.900 -0.084 0.000 1.248 107 G CA 0.288 45.357 45.100 -0.051 0.000 0.838 107 G HN 0.709 nan 8.290 nan 0.000 0.566 108 T N -1.486 113.035 114.554 -0.055 0.000 3.040 108 T HA 0.162 4.512 4.350 0.000 0.000 0.266 108 T C 0.692 175.363 174.700 -0.049 0.000 1.005 108 T CA -0.218 61.844 62.100 -0.064 0.000 0.906 108 T CB 0.136 69.011 68.868 0.011 0.000 1.082 108 T HN 0.239 nan 8.240 nan 0.000 0.531 109 V N 2.479 122.375 119.914 -0.031 0.000 2.557 109 V HA 0.413 4.533 4.120 0.000 0.000 0.301 109 V C 1.749 177.846 176.094 0.005 0.000 1.026 109 V CA 1.611 63.904 62.300 -0.011 0.000 1.137 109 V CB -0.170 31.651 31.823 -0.004 0.000 0.917 109 V HN 0.921 nan 8.190 nan 0.000 0.484 110 G N 4.015 112.822 108.800 0.013 0.000 2.195 110 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 110 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 110 G C 0.134 175.058 174.900 0.041 0.000 0.984 110 G CA 0.051 45.173 45.100 0.036 0.000 0.633 110 G HN 0.539 nan 8.290 nan 0.000 0.525 111 L N 0.515 121.738 121.223 -0.000 0.000 2.439 111 L HA 0.459 4.799 4.340 0.000 0.000 0.261 111 L C 1.741 178.607 176.870 -0.006 0.000 1.153 111 L CA 0.517 55.342 54.840 -0.025 0.000 0.808 111 L CB 1.215 43.205 42.059 -0.115 0.000 1.126 111 L HN 0.163 nan 8.230 nan 0.000 0.460 112 T N -1.355 113.200 114.554 0.002 0.000 3.018 112 T HA 0.059 4.409 4.350 0.000 0.000 0.246 112 T C 0.283 174.976 174.700 -0.012 0.000 1.026 112 T CA 0.512 62.615 62.100 0.006 0.000 1.081 112 T CB 0.339 69.221 68.868 0.024 0.000 0.970 112 T HN 0.792 nan 8.240 nan 0.000 0.475 113 T N -0.974 113.562 114.554 -0.030 0.000 3.041 113 T HA 0.548 4.898 4.350 0.000 0.000 0.321 113 T C -1.478 173.167 174.700 -0.092 0.000 1.184 113 T CA -0.837 61.234 62.100 -0.047 0.000 1.050 113 T CB 1.390 70.240 68.868 -0.030 0.000 1.159 113 T HN 0.023 nan 8.240 nan 0.000 0.469 114 C N 2.883 122.117 119.300 -0.110 0.000 2.383 114 C HA 0.767 5.227 4.460 0.000 0.000 0.330 114 C C -0.436 174.458 174.990 -0.161 0.000 1.168 114 C CA -0.093 58.823 59.018 -0.169 0.000 1.374 114 C CB -0.130 27.484 27.740 -0.209 0.000 2.014 114 C HN 1.078 nan 8.230 nan 0.000 0.439 115 E N 3.227 123.346 120.200 -0.135 0.000 2.343 115 E HA 0.624 4.974 4.350 0.000 0.000 0.270 115 E C -1.196 175.351 176.600 -0.089 0.000 0.895 115 E CA -0.582 55.754 56.400 -0.106 0.000 0.767 115 E CB 1.818 31.479 29.700 -0.066 0.000 1.248 115 E HN 0.653 nan 8.360 nan 0.000 0.440 116 I N 3.323 123.852 120.570 -0.068 0.000 2.595 116 I HA 0.248 4.418 4.170 0.000 0.000 0.275 116 I C -0.661 175.533 176.117 0.127 0.000 1.092 116 I CA -0.429 60.861 61.300 -0.016 0.000 1.145 116 I CB 0.991 38.885 38.000 -0.177 0.000 1.276 116 I HN 0.200 nan 8.210 nan 0.000 0.497 117 K N 5.795 126.259 120.400 0.105 0.000 2.118 117 K HA 0.761 5.081 4.320 0.000 0.000 0.264 117 K C -0.801 175.934 176.600 0.224 0.000 1.000 117 K CA -0.261 56.056 56.287 0.050 0.000 0.929 117 K CB 1.238 33.728 32.500 -0.016 0.000 1.021 117 K HN 0.407 nan 8.250 nan 0.000 0.463 118 F N -2.031 117.931 119.950 0.019 0.000 2.770 118 F HA 0.376 4.903 4.527 0.000 0.000 0.313 118 F C -1.860 173.949 175.800 0.016 0.000 1.154 118 F CA -1.371 56.647 58.000 0.029 0.000 0.923 118 F CB 1.156 40.179 39.000 0.038 0.000 1.301 118 F HN 0.256 nan 8.300 nan 0.000 0.449 119 D N 2.474 122.990 120.400 0.194 0.000 2.375 119 D HA 0.504 5.144 4.640 0.000 0.000 0.247 119 D C -0.372 176.037 176.300 0.182 0.000 1.061 119 D CA -0.103 53.949 54.000 0.087 0.000 0.834 119 D CB 2.819 43.648 40.800 0.049 0.000 1.247 119 D HN 0.593 nan 8.370 nan 0.000 0.489 120 I N 1.266 121.916 120.570 0.133 0.000 2.325 120 I HA 0.080 4.250 4.170 0.000 0.000 0.291 120 I C 0.722 176.881 176.117 0.070 0.000 1.019 120 I CA -0.663 60.718 61.300 0.135 0.000 1.302 120 I CB 0.795 38.877 38.000 0.138 0.000 1.401 120 I HN 0.204 nan 8.210 nan 0.000 0.485 121 D N 4.625 125.059 120.400 0.057 0.000 2.419 121 D HA -0.097 4.543 4.640 0.000 0.000 0.236 121 D C 1.174 177.491 176.300 0.028 0.000 1.165 121 D CA 0.456 54.477 54.000 0.034 0.000 0.882 121 D CB 0.955 41.769 40.800 0.024 0.000 1.201 121 D HN 0.573 nan 8.370 nan 0.000 0.443 122 E N 1.512 121.724 120.200 0.020 0.000 2.204 122 E HA -0.152 4.198 4.350 0.000 0.000 0.194 122 E C 1.502 178.112 176.600 0.016 0.000 0.989 122 E CA 0.751 57.160 56.400 0.016 0.000 0.824 122 E CB -0.017 29.690 29.700 0.011 0.000 0.756 122 E HN 0.561 nan 8.360 nan 0.000 0.477 123 A N 0.807 123.636 122.820 0.015 0.000 2.206 123 A HA 0.245 4.565 4.320 0.000 0.000 0.211 123 A C 1.112 178.707 177.584 0.017 0.000 1.158 123 A CA 0.539 52.584 52.037 0.014 0.000 0.761 123 A CB -0.227 18.779 19.000 0.011 0.000 0.801 123 A HN 0.251 nan 8.150 nan 0.000 0.473 124 A N 0.013 122.846 122.820 0.021 0.000 2.561 124 A HA 0.398 4.718 4.320 0.000 0.000 0.251 124 A C 1.603 179.203 177.584 0.027 0.000 1.062 124 A CA 0.528 52.581 52.037 0.027 0.000 0.761 124 A CB -0.228 18.794 19.000 0.037 0.000 0.986 124 A HN 1.177 nan 8.150 nan 0.000 0.510 125 A N 3.100 125.936 122.820 0.027 0.000 1.842 125 A HA 0.265 4.585 4.320 0.000 0.000 0.217 125 A C 1.510 179.110 177.584 0.026 0.000 1.206 125 A CA 1.822 53.874 52.037 0.025 0.000 0.630 125 A CB -0.548 18.467 19.000 0.025 0.000 0.839 125 A HN 2.107 nan 8.150 nan 0.000 0.447 126 G N -0.649 108.171 108.800 0.032 0.000 4.101 126 G HA2 0.475 4.435 3.960 0.000 0.000 0.262 126 G HA3 0.475 4.435 3.960 0.000 0.000 0.262 126 G C -2.960 171.965 174.900 0.043 0.000 1.181 126 G CA -0.410 44.709 45.100 0.033 0.000 0.640 126 G HN 0.271 nan 8.290 nan 0.000 0.467 127 P HA 0.037 nan 4.420 nan 0.000 0.261 127 P C -0.602 176.740 177.300 0.069 0.000 1.165 127 P CA 0.754 63.896 63.100 0.070 0.000 0.759 127 P CB 1.021 32.768 31.700 0.080 0.000 0.772 128 K N 3.099 123.546 120.400 0.078 0.000 2.637 128 K HA 0.507 4.827 4.320 0.000 0.000 0.248 128 K C -0.952 175.696 176.600 0.080 0.000 0.971 128 K CA -0.452 55.875 56.287 0.066 0.000 0.858 128 K CB 1.136 33.661 32.500 0.043 0.000 1.170 128 K HN 0.367 nan 8.250 nan 0.000 0.443 129 L N 1.949 123.224 121.223 0.087 0.000 2.408 129 L HA 0.606 4.946 4.340 0.000 0.000 0.268 129 L C -0.509 176.405 176.870 0.073 0.000 0.986 129 L CA -0.667 54.227 54.840 0.090 0.000 0.820 129 L CB 2.179 44.305 42.059 0.113 0.000 1.303 129 L HN 0.639 nan 8.230 nan 0.000 0.411 130 S N 1.207 116.938 115.700 0.053 0.000 2.588 130 S HA 0.982 5.452 4.470 0.000 0.000 0.275 130 S C -0.946 173.674 174.600 0.034 0.000 1.130 130 S CA -0.705 57.519 58.200 0.041 0.000 0.855 130 S CB 2.364 65.579 63.200 0.025 0.000 1.116 130 S HN 0.830 nan 8.310 nan 0.000 0.472 131 A N 1.116 123.954 122.820 0.030 0.000 2.475 131 A HA 0.859 5.179 4.320 0.000 0.000 0.301 131 A C -1.131 176.466 177.584 0.021 0.000 1.059 131 A CA -0.808 51.243 52.037 0.023 0.000 0.710 131 A CB 0.979 19.988 19.000 0.015 0.000 1.288 131 A HN 0.859 nan 8.150 nan 0.000 0.408 132 I N 1.054 121.632 120.570 0.013 0.000 2.569 132 I HA 0.623 4.793 4.170 0.000 0.000 0.296 132 I C 0.256 176.380 176.117 0.013 0.000 1.028 132 I CA -0.587 60.718 61.300 0.009 0.000 1.082 132 I CB 2.220 40.208 38.000 -0.021 0.000 1.264 132 I HN 0.769 nan 8.210 nan 0.000 0.429 133 A N 5.644 128.493 122.820 0.048 0.000 2.331 133 A HA 0.597 4.917 4.320 0.000 0.000 0.320 133 A C -0.828 176.768 177.584 0.021 0.000 1.138 133 A CA -0.548 51.553 52.037 0.105 0.000 0.790 133 A CB 0.909 20.077 19.000 0.281 0.000 1.206 133 A HN 0.712 nan 8.150 nan 0.000 0.470 134 Q N 2.315 122.094 119.800 -0.035 0.000 2.465 134 Q HA 0.301 4.641 4.340 0.000 0.000 0.237 134 Q C -0.668 175.366 176.000 0.057 0.000 1.051 134 Q CA -0.092 55.648 55.803 -0.105 0.000 0.874 134 Q CB 1.095 29.654 28.738 -0.298 0.000 1.207 134 Q HN 0.671 nan 8.270 nan 0.000 0.508 135 K N 0.625 121.066 120.400 0.068 0.000 2.211 135 K HA 0.678 4.998 4.320 0.000 0.000 0.237 135 K C -0.112 176.490 176.600 0.003 0.000 1.002 135 K CA -0.691 55.562 56.287 -0.057 0.000 0.885 135 K CB 1.545 33.896 32.500 -0.248 0.000 1.136 135 K HN 0.545 nan 8.250 nan 0.000 0.448 136 S N -1.382 114.284 115.700 -0.056 0.000 2.705 136 S HA 0.296 4.766 4.470 0.000 0.000 0.280 136 S C -0.545 174.021 174.600 -0.056 0.000 1.174 136 S CA -1.022 57.165 58.200 -0.021 0.000 0.823 136 S CB 1.073 64.282 63.200 0.016 0.000 1.162 136 S HN 0.334 nan 8.310 nan 0.000 0.487 137 V N 1.591 121.486 119.914 -0.032 0.000 2.843 137 V HA 0.368 4.488 4.120 0.000 0.000 0.305 137 V C 1.296 177.363 176.094 -0.045 0.000 1.120 137 V CA 1.103 63.382 62.300 -0.036 0.000 1.254 137 V CB 0.034 31.846 31.823 -0.019 0.000 0.901 137 V HN 1.231 nan 8.190 nan 0.000 0.503 138 G N 4.692 113.462 108.800 -0.050 0.000 2.432 138 G HA2 0.472 4.432 3.960 0.000 0.000 0.239 138 G HA3 0.472 4.432 3.960 0.000 0.000 0.239 138 G C 0.007 174.891 174.900 -0.026 0.000 1.291 138 G CA 0.530 45.600 45.100 -0.049 0.000 0.863 138 G HN 1.356 nan 8.290 nan 0.000 0.560 139 T N -1.528 113.013 114.554 -0.022 0.000 2.843 139 T HA 0.721 5.071 4.350 0.000 0.000 0.302 139 T C 0.064 174.763 174.700 -0.001 0.000 1.232 139 T CA -0.117 61.981 62.100 -0.003 0.000 1.009 139 T CB 1.460 70.332 68.868 0.007 0.000 1.254 139 T HN 1.381 nan 8.240 nan 0.000 0.504 140 A N 1.510 124.341 122.820 0.018 0.000 2.386 140 A HA 0.599 4.919 4.320 0.000 0.000 0.246 140 A C -1.279 176.318 177.584 0.022 0.000 1.089 140 A CA -1.273 50.782 52.037 0.030 0.000 0.790 140 A CB -0.687 18.349 19.000 0.059 0.000 1.042 140 A HN 0.699 nan 8.150 nan 0.000 0.497 141 P HA -0.178 nan 4.420 nan 0.000 0.215 141 P C 1.185 178.527 177.300 0.069 0.000 1.157 141 P CA 1.825 64.903 63.100 -0.037 0.000 0.874 141 P CB -0.047 31.581 31.700 -0.120 0.000 0.790 142 S N -2.579 113.197 115.700 0.126 0.000 3.416 142 S HA -0.251 4.219 4.470 0.000 0.000 0.627 142 S C -0.497 174.158 174.600 0.092 0.000 2.746 142 S CA 0.628 58.891 58.200 0.105 0.000 3.896 142 S CB -1.783 61.483 63.200 0.111 0.000 0.264 142 S HN 0.101 nan 8.310 nan 0.000 1.229 143 W N 1.920 123.192 121.300 -0.047 0.000 2.489 143 W HA 0.476 5.136 4.660 0.000 0.000 0.327 143 W C -0.009 176.497 176.519 -0.022 0.000 1.436 143 W CA 0.058 57.333 57.345 -0.116 0.000 1.315 143 W CB 0.074 29.324 29.460 -0.349 0.000 1.373 143 W HN 0.482 nan 8.180 nan 0.000 0.557 144 L N 3.089 124.492 121.223 0.300 0.000 2.376 144 L HA 0.471 4.811 4.340 0.000 0.000 0.258 144 L C 0.159 177.351 176.870 0.538 0.000 1.013 144 L CA -1.038 54.054 54.840 0.420 0.000 0.822 144 L CB 2.036 44.280 42.059 0.308 0.000 1.388 144 L HN 0.036 nan 8.230 nan 0.000 0.413 145 T N 2.610 117.504 114.554 0.567 0.000 2.771 145 T HA 0.548 4.898 4.350 0.000 0.000 0.291 145 T C 0.032 174.980 174.700 0.412 0.000 0.954 145 T CA -0.082 62.311 62.100 0.487 0.000 1.045 145 T CB 0.209 69.300 68.868 0.372 0.000 0.917 145 T HN 0.349 nan 8.240 nan 0.000 0.484 146 M N 3.423 123.279 119.600 0.426 0.000 2.065 146 M HA 0.329 4.809 4.480 0.000 0.000 0.332 146 M C 0.233 176.748 176.300 0.360 0.000 0.988 146 M CA -0.423 55.111 55.300 0.391 0.000 0.944 146 M CB 0.996 33.875 32.600 0.466 0.000 1.357 146 M HN 0.297 nan 8.290 nan 0.000 0.388 147 R N 2.706 123.323 120.500 0.195 0.000 2.351 147 R HA 0.281 4.621 4.340 0.000 0.000 0.318 147 R C -0.691 175.627 176.300 0.030 0.000 1.055 147 R CA -0.006 56.135 56.100 0.068 0.000 0.968 147 R CB 0.516 30.705 30.300 -0.185 0.000 0.974 147 R HN 0.488 nan 8.270 nan 0.000 0.439 148 R N 2.737 123.311 120.500 0.122 0.000 2.711 148 R HA 0.330 4.670 4.340 0.000 0.000 0.284 148 R C -0.613 175.522 176.300 -0.274 0.000 0.968 148 R CA -1.211 54.865 56.100 -0.041 0.000 0.924 148 R CB 1.290 31.718 30.300 0.214 0.000 1.162 148 R HN 0.555 nan 8.270 nan 0.000 0.465 149 N N 1.261 119.639 118.700 -0.537 0.000 2.399 149 N HA 0.503 5.243 4.740 0.000 0.000 0.295 149 N C -1.444 173.580 175.510 -0.810 0.000 1.048 149 N CA -0.151 52.604 53.050 -0.491 0.000 0.886 149 N CB 0.697 39.046 38.487 -0.229 0.000 1.185 149 N HN 0.257 nan 8.380 nan 0.000 0.487 150 F N 1.859 121.728 119.950 -0.136 0.000 2.591 150 F HA 0.486 5.013 4.527 0.000 0.000 0.309 150 F C -0.836 174.810 175.800 -0.257 0.000 1.098 150 F CA -0.680 57.291 58.000 -0.047 0.000 0.937 150 F CB 1.264 40.282 39.000 0.029 0.000 1.250 150 F HN 0.226 nan 8.300 nan 0.000 0.447 151 F N 2.077 122.160 119.950 0.222 0.000 2.449 151 F HA 0.674 5.201 4.527 0.000 0.000 0.342 151 F C -0.246 175.628 175.800 0.123 0.000 1.127 151 F CA -0.717 57.365 58.000 0.137 0.000 0.975 151 F CB 1.999 41.051 39.000 0.086 0.000 1.146 151 F HN 0.254 nan 8.300 nan 0.000 0.444 152 K N 1.482 122.016 120.400 0.224 0.000 2.477 152 K HA 0.426 4.746 4.320 0.000 0.000 0.255 152 K C -1.217 175.455 176.600 0.120 0.000 0.952 152 K CA -1.123 55.254 56.287 0.151 0.000 0.826 152 K CB 2.090 34.651 32.500 0.101 0.000 1.331 152 K HN 0.415 nan 8.250 nan 0.000 0.437 153 Q N 2.203 122.059 119.800 0.092 0.000 2.286 153 Q HA 0.386 4.726 4.340 0.000 0.000 0.257 153 Q C -1.306 174.725 176.000 0.051 0.000 0.941 153 Q CA -0.012 55.833 55.803 0.071 0.000 0.912 153 Q CB 0.650 29.422 28.738 0.058 0.000 1.192 153 Q HN 0.474 nan 8.270 nan 0.000 0.410 154 L N 4.055 125.305 121.223 0.044 0.000 2.334 154 L HA 0.529 4.869 4.340 0.000 0.000 0.276 154 L C -0.433 176.451 176.870 0.023 0.000 1.014 154 L CA -0.838 54.019 54.840 0.028 0.000 0.815 154 L CB 1.926 44.001 42.059 0.025 0.000 1.268 154 L HN 0.800 nan 8.230 nan 0.000 0.428 155 N N 0.700 119.408 118.700 0.015 0.000 2.459 155 N HA 0.241 4.981 4.740 0.000 0.000 0.288 155 N C -0.715 174.800 175.510 0.008 0.000 1.186 155 N CA -0.811 52.247 53.050 0.012 0.000 0.917 155 N CB 0.750 39.243 38.487 0.010 0.000 1.219 155 N HN 0.431 nan 8.380 nan 0.000 0.525 156 N N 0.197 118.902 118.700 0.009 0.000 2.439 156 N HA 0.473 5.213 4.740 0.000 0.000 0.243 156 N C 0.087 175.599 175.510 0.004 0.000 1.088 156 N CA 0.454 53.508 53.050 0.007 0.000 0.940 156 N CB -0.020 38.472 38.487 0.009 0.000 1.180 156 N HN 0.771 nan 8.380 nan 0.000 0.505 157 G N 1.523 110.323 108.800 -0.000 0.000 2.174 157 G HA2 -0.027 3.933 3.960 0.000 0.000 0.070 157 G HA3 -0.027 3.933 3.960 0.000 0.000 0.070 157 G C -1.199 173.697 174.900 -0.007 0.000 1.120 157 G CA -0.430 44.668 45.100 -0.002 0.000 1.194 157 G HN 0.506 nan 8.290 nan 0.000 0.435 158 T N 1.582 116.132 114.554 -0.007 0.000 2.812 158 T HA 0.693 5.043 4.350 0.000 0.000 0.282 158 T C -0.632 174.062 174.700 -0.009 0.000 0.990 158 T CA 0.113 62.206 62.100 -0.012 0.000 0.960 158 T CB 1.580 70.441 68.868 -0.012 0.000 0.948 158 T HN 0.673 nan 8.240 nan 0.000 0.438 159 T N 3.535 118.082 114.554 -0.012 0.000 2.856 159 T HA 0.528 4.878 4.350 0.000 0.000 0.283 159 T C -0.580 174.115 174.700 -0.008 0.000 1.008 159 T CA -0.933 61.164 62.100 -0.006 0.000 0.997 159 T CB 1.731 70.599 68.868 -0.000 0.000 0.992 159 T HN 0.480 nan 8.240 nan 0.000 0.454 160 E N 1.722 121.920 120.200 -0.003 0.000 2.210 160 E HA 0.481 4.831 4.350 0.000 0.000 0.266 160 E C -0.966 175.634 176.600 0.001 0.000 0.883 160 E CA -0.623 55.775 56.400 -0.004 0.000 0.761 160 E CB 2.137 31.832 29.700 -0.008 0.000 1.156 160 E HN 0.477 nan 8.360 nan 0.000 0.412 161 I N 2.311 122.884 120.570 0.004 0.000 2.437 161 I HA 0.292 4.462 4.170 0.000 0.000 0.279 161 I C 0.358 176.474 176.117 -0.003 0.000 1.028 161 I CA -0.053 61.249 61.300 0.003 0.000 1.142 161 I CB 1.456 39.460 38.000 0.006 0.000 1.266 161 I HN 0.610 nan 8.210 nan 0.000 0.461 162 A N 3.593 126.405 122.820 -0.013 0.000 2.508 162 A HA 0.149 4.469 4.320 0.000 0.000 0.257 162 A C 0.805 178.372 177.584 -0.028 0.000 1.226 162 A CA -0.161 51.864 52.037 -0.021 0.000 0.947 162 A CB -0.075 18.910 19.000 -0.025 0.000 1.079 162 A HN 0.690 nan 8.150 nan 0.000 0.531 163 D N 0.189 120.568 120.400 -0.036 0.000 2.460 163 D HA 0.165 4.805 4.640 0.000 0.000 0.229 163 D C 0.060 176.304 176.300 -0.093 0.000 1.170 163 D CA -0.224 53.751 54.000 -0.042 0.000 0.827 163 D CB -0.399 40.390 40.800 -0.019 0.000 0.973 163 D HN 0.339 nan 8.370 nan 0.000 0.496 164 L N 0.939 122.090 121.223 -0.121 0.000 2.367 164 L HA 0.260 4.600 4.340 0.000 0.000 0.275 164 L C -1.867 174.938 176.870 -0.109 0.000 1.129 164 L CA -1.700 53.008 54.840 -0.221 0.000 0.839 164 L CB 0.398 42.354 42.059 -0.172 0.000 1.133 164 L HN -0.236 nan 8.230 nan 0.000 0.453 165 P HA 0.027 nan 4.420 nan 0.000 0.264 165 P C -0.664 176.583 177.300 -0.088 0.000 1.183 165 P CA 0.250 63.319 63.100 -0.052 0.000 0.763 165 P CB 0.348 32.072 31.700 0.040 0.000 0.807 166 R N 3.280 123.694 120.500 -0.144 0.000 2.835 166 R HA 0.227 4.567 4.340 0.000 0.000 0.290 166 R C -2.194 173.973 176.300 -0.222 0.000 1.410 166 R CA -1.475 54.551 56.100 -0.123 0.000 1.590 166 R CB 0.547 30.818 30.300 -0.049 0.000 1.288 166 R HN 0.447 nan 8.270 nan 0.000 0.637 167 P HA -0.047 nan 4.420 nan 0.000 0.260 167 P C 0.304 177.511 177.300 -0.154 0.000 1.185 167 P CA 0.172 62.949 63.100 -0.538 0.000 0.763 167 P CB 0.754 31.617 31.700 -1.395 0.000 0.776 168 V N 3.476 123.366 119.914 -0.040 0.000 2.599 168 V HA 0.249 4.369 4.120 0.000 0.000 0.300 168 V C 1.834 178.007 176.094 0.132 0.000 1.034 168 V CA 1.656 63.981 62.300 0.041 0.000 1.115 168 V CB -0.172 31.659 31.823 0.013 0.000 0.934 168 V HN 1.049 nan 8.190 nan 0.000 0.485 169 G N 3.649 112.495 108.800 0.077 0.000 2.253 169 G HA2 -0.283 3.677 3.960 0.000 0.000 0.251 169 G HA3 -0.283 3.677 3.960 0.000 0.000 0.251 169 G C 0.047 174.915 174.900 -0.052 0.000 0.998 169 G CA 0.195 45.298 45.100 0.005 0.000 0.621 169 G HN 0.612 nan 8.290 nan 0.000 0.524 170 Y N 0.742 120.986 120.300 -0.092 0.000 2.295 170 Y HA 0.707 5.257 4.550 0.000 0.000 0.331 170 Y C 1.514 177.434 175.900 0.034 0.000 1.311 170 Y CA -0.333 57.724 58.100 -0.073 0.000 1.430 170 Y CB 0.607 38.992 38.460 -0.125 0.000 1.339 170 Y HN 0.136 nan 8.280 nan 0.000 0.552 171 R N 0.620 121.289 120.500 0.281 0.000 2.912 171 R HA 0.642 4.982 4.340 0.000 0.000 0.262 171 R C -1.660 174.766 176.300 0.210 0.000 1.057 171 R CA -1.078 55.152 56.100 0.216 0.000 0.981 171 R CB 1.966 32.420 30.300 0.258 0.000 1.201 171 R HN 0.541 nan 8.270 nan 0.000 0.484 172 I N 1.337 121.929 120.570 0.038 0.000 2.411 172 I HA 0.221 4.391 4.170 0.000 0.000 0.284 172 I C 0.713 176.848 176.117 0.030 0.000 1.012 172 I CA -0.251 61.015 61.300 -0.057 0.000 1.119 172 I CB 1.945 39.818 38.000 -0.212 0.000 1.261 172 I HN 0.811 nan 8.210 nan 0.000 0.448 173 A N 5.191 128.073 122.820 0.104 0.000 1.898 173 A HA 0.568 4.888 4.320 0.000 0.000 0.214 173 A C 1.013 178.688 177.584 0.152 0.000 1.183 173 A CA 1.277 53.396 52.037 0.137 0.000 0.622 173 A CB 0.113 19.184 19.000 0.118 0.000 0.824 173 A HN 0.780 nan 8.150 nan 0.000 0.444 174 A N -1.805 121.047 122.820 0.054 0.000 2.601 174 A HA 0.669 4.989 4.320 0.000 0.000 0.291 174 A C -1.496 175.911 177.584 -0.295 0.000 1.075 174 A CA -0.464 51.455 52.037 -0.197 0.000 0.671 174 A CB 0.525 19.329 19.000 -0.326 0.000 1.277 174 A HN 0.301 nan 8.150 nan 0.000 0.417 175 I N 1.744 122.008 120.570 -0.510 0.000 2.499 175 I HA 0.380 4.550 4.170 0.000 0.000 0.288 175 I C -1.105 174.719 176.117 -0.488 0.000 1.048 175 I CA -0.424 60.662 61.300 -0.358 0.000 1.062 175 I CB 2.064 39.962 38.000 -0.169 0.000 1.238 175 I HN 0.625 nan 8.210 nan 0.000 0.426 176 H N 7.124 126.172 119.070 -0.038 0.000 2.638 176 H HA 0.464 5.020 4.556 0.000 0.000 0.317 176 H C -0.657 174.673 175.328 0.003 0.000 1.006 176 H CA -0.565 55.467 56.048 -0.027 0.000 1.222 176 H CB 1.944 31.678 29.762 -0.047 0.000 1.419 176 H HN 0.397 nan 8.280 nan 0.000 0.489 177 I N 3.909 124.555 120.570 0.128 0.000 2.291 177 I HA 0.070 4.240 4.170 0.000 0.000 0.292 177 I C 0.464 176.636 176.117 0.092 0.000 1.064 177 I CA -0.218 61.139 61.300 0.094 0.000 1.269 177 I CB 0.474 38.522 38.000 0.079 0.000 1.418 177 I HN 0.200 nan 8.210 nan 0.000 0.485 178 K N 6.908 127.339 120.400 0.053 0.000 2.206 178 K HA 0.690 5.010 4.320 0.000 0.000 0.268 178 K C -0.509 176.117 176.600 0.044 0.000 1.111 178 K CA -0.212 56.099 56.287 0.041 0.000 0.955 178 K CB 1.014 33.521 32.500 0.011 0.000 1.406 178 K HN 0.693 nan 8.250 nan 0.000 0.427 179 A N 0.949 123.802 122.820 0.054 0.000 2.594 179 A HA 0.621 4.941 4.320 0.000 0.000 0.295 179 A C -0.010 177.604 177.584 0.050 0.000 1.071 179 A CA -0.551 51.516 52.037 0.050 0.000 0.685 179 A CB 1.473 20.500 19.000 0.044 0.000 1.285 179 A HN 0.529 nan 8.150 nan 0.000 0.405 180 A N 0.216 123.062 122.820 0.043 0.000 2.195 180 A HA 0.462 4.782 4.320 0.000 0.000 0.210 180 A C 1.285 178.892 177.584 0.038 0.000 1.165 180 A CA 1.313 53.374 52.037 0.039 0.000 0.806 180 A CB -0.092 18.928 19.000 0.033 0.000 0.847 180 A HN 1.835 nan 8.150 nan 0.000 0.482 181 G N -0.227 108.594 108.800 0.036 0.000 4.144 181 G HA2 0.444 4.404 3.960 0.000 0.000 0.297 181 G HA3 0.444 4.404 3.960 0.000 0.000 0.297 181 G C -0.358 174.557 174.900 0.025 0.000 1.090 181 G CA -0.009 45.108 45.100 0.030 0.000 0.870 181 G HN 0.097 nan 8.290 nan 0.000 0.532 182 V N 1.196 121.131 119.914 0.036 0.000 2.408 182 V HA 0.183 4.303 4.120 0.000 0.000 0.267 182 V C 0.404 176.522 176.094 0.041 0.000 1.047 182 V CA -0.254 62.054 62.300 0.014 0.000 0.937 182 V CB 1.406 33.229 31.823 -0.000 0.000 0.999 182 V HN 0.234 nan 8.190 nan 0.000 0.472 183 D N 3.242 123.647 120.400 0.008 0.000 2.269 183 D HA 0.295 4.935 4.640 0.000 0.000 0.220 183 D C 0.661 176.990 176.300 0.049 0.000 0.962 183 D CA 1.217 55.239 54.000 0.037 0.000 0.884 183 D CB 0.732 41.543 40.800 0.018 0.000 1.023 183 D HN 0.656 nan 8.370 nan 0.000 0.484 184 A N -0.087 122.703 122.820 -0.049 0.000 2.606 184 A HA 0.620 4.940 4.320 0.000 0.000 0.293 184 A C -1.306 176.103 177.584 -0.292 0.000 1.082 184 A CA -0.504 51.486 52.037 -0.078 0.000 0.685 184 A CB 1.805 20.808 19.000 0.005 0.000 1.284 184 A HN -0.091 nan 8.150 nan 0.000 0.408 185 V N 0.457 120.156 119.914 -0.359 0.000 3.007 185 V HA 0.689 4.809 4.120 0.000 0.000 0.311 185 V C -0.530 175.532 176.094 -0.053 0.000 1.120 185 V CA -0.533 61.561 62.300 -0.343 0.000 0.980 185 V CB 2.031 33.403 31.823 -0.753 0.000 1.033 185 V HN 1.000 nan 8.190 nan 0.000 0.429 186 E N 2.006 122.214 120.200 0.014 0.000 2.272 186 E HA 0.580 4.930 4.350 0.000 0.000 0.269 186 E C -2.248 174.467 176.600 0.192 0.000 0.877 186 E CA -0.546 55.915 56.400 0.103 0.000 0.755 186 E CB 2.272 32.003 29.700 0.050 0.000 1.192 186 E HN 0.521 nan 8.360 nan 0.000 0.422 187 F N 4.173 124.189 119.950 0.110 0.000 2.507 187 F HA 0.373 4.900 4.527 0.000 0.000 0.325 187 F C -1.106 174.810 175.800 0.193 0.000 1.116 187 F CA -0.253 57.843 58.000 0.160 0.000 0.930 187 F CB 1.344 40.495 39.000 0.251 0.000 1.146 187 F HN 0.489 nan 8.300 nan 0.000 0.447 188 Q N 5.764 125.196 119.800 -0.614 0.000 2.416 188 Q HA 0.718 5.058 4.340 0.000 0.000 0.281 188 Q C -1.990 173.711 176.000 -0.500 0.000 1.067 188 Q CA -1.050 54.524 55.803 -0.381 0.000 0.809 188 Q CB 3.017 31.653 28.738 -0.169 0.000 1.418 188 Q HN 0.717 nan 8.270 nan 0.000 0.411 189 I N 1.801 122.292 120.570 -0.133 0.000 2.468 189 I HA 0.253 4.423 4.170 0.000 0.000 0.284 189 I C -1.059 175.073 176.117 0.025 0.000 1.038 189 I CA -0.650 60.616 61.300 -0.056 0.000 1.083 189 I CB 1.794 39.831 38.000 0.061 0.000 1.223 189 I HN 0.736 nan 8.210 nan 0.000 0.443 190 D N 5.340 125.727 120.400 -0.022 0.000 2.746 190 D HA -0.176 4.464 4.640 0.000 0.000 0.236 190 D C 1.127 177.411 176.300 -0.028 0.000 1.129 190 D CA 1.687 55.681 54.000 -0.010 0.000 0.691 190 D CB -0.899 39.914 40.800 0.023 0.000 1.077 190 D HN 1.140 nan 8.370 nan 0.000 0.432 191 G N -1.502 107.266 108.800 -0.054 0.000 2.347 191 G HA2 -0.358 3.602 3.960 0.000 0.000 0.247 191 G HA3 -0.358 3.602 3.960 0.000 0.000 0.247 191 G C 0.626 175.467 174.900 -0.098 0.000 1.037 191 G CA 0.598 45.658 45.100 -0.067 0.000 0.622 191 G HN 0.567 nan 8.290 nan 0.000 0.521 192 T N 2.012 116.497 114.554 -0.115 0.000 2.817 192 T HA 0.372 4.722 4.350 0.000 0.000 0.295 192 T C 0.491 175.018 174.700 -0.287 0.000 0.958 192 T CA 0.437 62.386 62.100 -0.252 0.000 1.157 192 T CB 1.096 69.761 68.868 -0.338 0.000 0.898 192 T HN 0.342 nan 8.240 nan 0.000 0.536 193 K N 3.298 123.533 120.400 -0.276 0.000 2.183 193 K HA 0.115 4.435 4.320 0.000 0.000 0.272 193 K C 0.144 176.663 176.600 -0.135 0.000 1.113 193 K CA -0.351 55.851 56.287 -0.142 0.000 0.949 193 K CB 0.144 32.597 32.500 -0.078 0.000 1.365 193 K HN 0.715 nan 8.250 nan 0.000 0.420 194 W N 2.117 123.483 121.300 0.111 0.000 2.467 194 W HA -0.022 4.638 4.660 0.000 0.000 0.275 194 W C 0.535 177.193 176.519 0.231 0.000 1.239 194 W CA 0.045 57.510 57.345 0.200 0.000 1.266 194 W CB 0.445 30.097 29.460 0.320 0.000 1.112 194 W HN 0.165 nan 8.180 nan 0.000 0.576 195 R N 1.181 121.946 120.500 0.442 0.000 2.468 195 R HA 0.126 4.466 4.340 0.000 0.000 0.302 195 R C -0.918 175.508 176.300 0.210 0.000 1.041 195 R CA -0.538 55.755 56.100 0.322 0.000 0.899 195 R CB 0.940 31.461 30.300 0.369 0.000 1.167 195 R HN -0.163 nan 8.270 nan 0.000 0.483 196 D N 1.180 121.665 120.400 0.141 0.000 2.346 196 D HA -0.058 4.582 4.640 0.000 0.000 0.236 196 D C 0.073 176.432 176.300 0.098 0.000 1.259 196 D CA -0.214 53.841 54.000 0.091 0.000 0.898 196 D CB 0.924 41.764 40.800 0.067 0.000 1.178 196 D HN 0.179 nan 8.370 nan 0.000 0.457 197 L N 2.724 123.986 121.223 0.064 0.000 2.652 197 L HA 0.085 4.425 4.340 0.000 0.000 0.284 197 L C -0.515 176.400 176.870 0.075 0.000 1.204 197 L CA 0.464 55.336 54.840 0.054 0.000 1.105 197 L CB -0.846 41.229 42.059 0.027 0.000 1.393 197 L HN 0.193 nan 8.230 nan 0.000 0.452 198 L N 4.334 125.630 121.223 0.121 0.000 2.290 198 L HA 0.259 4.599 4.340 0.000 0.000 0.284 198 L C 0.764 177.747 176.870 0.190 0.000 1.078 198 L CA -0.512 54.420 54.840 0.154 0.000 0.815 198 L CB 0.795 42.968 42.059 0.190 0.000 1.162 198 L HN 0.479 nan 8.230 nan 0.000 0.435 199 K N 2.132 122.615 120.400 0.138 0.000 2.355 199 K HA -0.034 4.286 4.320 0.000 0.000 0.270 199 K C 1.042 177.761 176.600 0.198 0.000 1.003 199 K CA 0.089 56.459 56.287 0.139 0.000 0.957 199 K CB 0.987 33.534 32.500 0.080 0.000 0.939 199 K HN 0.420 nan 8.250 nan 0.000 0.482 200 K N 2.599 123.146 120.400 0.246 0.000 2.059 200 K HA -0.275 4.045 4.320 0.000 0.000 0.212 200 K C 1.682 178.319 176.600 0.062 0.000 1.050 200 K CA 1.994 58.410 56.287 0.214 0.000 0.927 200 K CB -0.175 32.448 32.500 0.204 0.000 0.714 200 K HN 0.688 nan 8.250 nan 0.000 0.447 201 A N 1.260 124.118 122.820 0.064 0.000 1.940 201 A HA -0.209 4.111 4.320 0.000 0.000 0.219 201 A C 1.712 179.332 177.584 0.059 0.000 1.176 201 A CA 2.076 54.139 52.037 0.044 0.000 0.631 201 A CB -0.534 18.483 19.000 0.028 0.000 0.814 201 A HN 0.478 nan 8.150 nan 0.000 0.446 202 D N -0.805 119.634 120.400 0.064 0.000 2.137 202 D HA -0.110 4.530 4.640 0.000 0.000 0.202 202 D C 1.829 178.193 176.300 0.106 0.000 0.970 202 D CA 1.425 55.477 54.000 0.087 0.000 0.837 202 D CB -0.443 40.400 40.800 0.072 0.000 0.981 202 D HN 0.566 nan 8.370 nan 0.000 0.475 203 N N 0.855 119.575 118.700 0.035 0.000 2.120 203 N HA -0.148 4.592 4.740 0.000 0.000 0.188 203 N C 1.089 176.533 175.510 -0.111 0.000 1.024 203 N CA 1.336 54.339 53.050 -0.077 0.000 0.852 203 N CB 0.103 38.410 38.487 -0.300 0.000 1.003 203 N HN -0.113 nan 8.380 nan 0.000 0.424 204 D N -1.095 119.244 120.400 -0.102 0.000 2.219 204 D HA -0.150 4.490 4.640 0.000 0.000 0.205 204 D C 1.376 177.679 176.300 0.006 0.000 0.970 204 D CA 0.627 54.581 54.000 -0.077 0.000 0.851 204 D CB -0.345 40.421 40.800 -0.057 0.000 0.943 204 D HN 0.446 nan 8.370 nan 0.000 0.488 205 Y N 1.093 121.364 120.300 -0.047 0.000 2.200 205 Y HA -0.082 4.468 4.550 0.000 0.000 0.290 205 Y C 1.992 177.889 175.900 -0.006 0.000 1.137 205 Y CA 1.160 59.245 58.100 -0.025 0.000 1.163 205 Y CB -0.253 38.198 38.460 -0.015 0.000 0.988 205 Y HN -0.099 nan 8.280 nan 0.000 0.518 206 I N -0.346 120.217 120.570 -0.013 0.000 2.252 206 I HA -0.314 3.856 4.170 0.000 0.000 0.245 206 I C 2.312 178.446 176.117 0.029 0.000 1.102 206 I CA 1.131 62.424 61.300 -0.012 0.000 1.385 206 I CB -0.472 37.590 38.000 0.104 0.000 1.064 206 I HN 0.247 nan 8.210 nan 0.000 0.414 207 L N 0.470 121.673 121.223 -0.034 0.000 1.989 207 L HA -0.241 4.099 4.340 0.000 0.000 0.211 207 L C 2.562 179.410 176.870 -0.036 0.000 1.071 207 L CA 1.711 56.527 54.840 -0.040 0.000 0.749 207 L CB -0.621 41.374 42.059 -0.108 0.000 0.890 207 L HN 0.248 nan 8.230 nan 0.000 0.431 208 E N -0.555 119.582 120.200 -0.105 0.000 2.204 208 E HA -0.288 4.062 4.350 0.000 0.000 0.195 208 E C 2.112 178.595 176.600 -0.195 0.000 0.990 208 E CA 0.778 57.101 56.400 -0.128 0.000 0.821 208 E CB -0.102 29.524 29.700 -0.124 0.000 0.750 208 E HN 0.473 nan 8.360 nan 0.000 0.477 209 Q N -0.227 119.386 119.800 -0.312 0.000 2.364 209 Q HA -0.153 4.187 4.340 0.000 0.000 0.209 209 Q C 0.399 176.095 176.000 -0.507 0.000 0.977 209 Q CA 1.046 56.566 55.803 -0.471 0.000 0.885 209 Q CB 0.188 28.556 28.738 -0.616 0.000 0.941 209 Q HN 0.400 nan 8.270 nan 0.000 0.464 210 Y N -1.516 118.697 120.300 -0.145 0.000 2.681 210 Y HA 0.303 4.853 4.550 0.000 0.000 0.267 210 Y C 1.069 176.925 175.900 -0.073 0.000 1.166 210 Y CA 0.211 58.255 58.100 -0.093 0.000 1.209 210 Y CB 1.061 39.474 38.460 -0.078 0.000 1.161 210 Y HN 0.169 nan 8.280 nan 0.000 0.534 211 G N 0.183 108.976 108.800 -0.012 0.000 2.148 211 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 211 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 211 G C 0.149 175.042 174.900 -0.012 0.000 0.981 211 G CA -0.214 44.876 45.100 -0.016 0.000 0.670 211 G HN 0.104 nan 8.290 nan 0.000 0.528 212 K N 0.159 120.547 120.400 -0.020 0.000 2.098 212 K HA 0.777 5.097 4.320 0.000 0.000 0.261 212 K C 0.302 176.857 176.600 -0.076 0.000 0.987 212 K CA 0.086 56.337 56.287 -0.060 0.000 0.916 212 K CB 1.772 34.223 32.500 -0.082 0.000 1.039 212 K HN 0.684 nan 8.250 nan 0.000 0.455 213 A N 1.628 124.392 122.820 -0.094 0.000 2.292 213 A HA 0.428 4.748 4.320 0.000 0.000 0.319 213 A C -0.291 177.238 177.584 -0.092 0.000 1.206 213 A CA -0.771 51.217 52.037 -0.082 0.000 0.835 213 A CB 0.659 19.614 19.000 -0.075 0.000 1.164 213 A HN 0.372 nan 8.150 nan 0.000 0.505 214 V N 4.027 123.896 119.914 -0.075 0.000 2.508 214 V HA 0.133 4.253 4.120 0.000 0.000 0.281 214 V C 0.308 176.363 176.094 -0.064 0.000 1.041 214 V CA 0.128 62.383 62.300 -0.075 0.000 1.016 214 V CB 0.431 32.216 31.823 -0.064 0.000 0.984 214 V HN 0.700 nan 8.190 nan 0.000 0.478 215 L N 4.081 125.265 121.223 -0.066 0.000 2.350 215 L HA 0.404 4.744 4.340 0.000 0.000 0.275 215 L C 0.176 177.027 176.870 -0.032 0.000 1.099 215 L CA -0.776 54.030 54.840 -0.057 0.000 0.808 215 L CB 0.713 42.728 42.059 -0.074 0.000 1.149 215 L HN 0.542 nan 8.230 nan 0.000 0.442 216 D N 2.904 123.289 120.400 -0.024 0.000 2.455 216 D HA -0.025 4.615 4.640 0.000 0.000 0.241 216 D C 0.449 176.751 176.300 0.004 0.000 1.138 216 D CA 0.403 54.398 54.000 -0.008 0.000 0.877 216 D CB 0.210 41.005 40.800 -0.008 0.000 1.187 216 D HN 0.447 nan 8.370 nan 0.000 0.451 217 N N 0.696 119.407 118.700 0.018 0.000 2.727 217 N HA -0.177 4.563 4.740 0.000 0.000 0.249 217 N C -0.824 174.713 175.510 0.044 0.000 1.048 217 N CA 0.932 54.002 53.050 0.033 0.000 0.714 217 N CB -1.275 37.229 38.487 0.029 0.000 0.959 217 N HN 0.351 nan 8.380 nan 0.000 0.544 218 T N 0.175 114.759 114.554 0.049 0.000 2.952 218 T HA 0.322 4.672 4.350 0.000 0.000 0.305 218 T C -0.985 173.773 174.700 0.096 0.000 1.064 218 T CA -0.510 61.632 62.100 0.069 0.000 1.008 218 T CB 1.906 70.794 68.868 0.034 0.000 1.078 218 T HN 0.187 nan 8.240 nan 0.000 0.459 219 Y N 2.308 122.613 120.300 0.008 0.000 2.478 219 Y HA 0.445 4.995 4.550 0.000 0.000 0.329 219 Y C -0.049 175.826 175.900 -0.041 0.000 0.967 219 Y CA -0.399 57.693 58.100 -0.013 0.000 1.255 219 Y CB 0.761 39.214 38.460 -0.013 0.000 1.103 219 Y HN 0.583 nan 8.280 nan 0.000 0.497 220 T N 7.364 121.819 114.554 -0.164 0.000 2.771 220 T HA 0.414 4.764 4.350 0.000 0.000 0.291 220 T C -0.012 174.494 174.700 -0.323 0.000 0.954 220 T CA -0.260 61.732 62.100 -0.180 0.000 1.045 220 T CB 0.411 69.237 68.868 -0.070 0.000 0.917 220 T HN 0.511 nan 8.240 nan 0.000 0.484 221 I N 3.426 123.750 120.570 -0.410 0.000 2.442 221 I HA 0.168 4.338 4.170 0.000 0.000 0.279 221 I C 0.148 175.729 176.117 -0.892 0.000 1.081 221 I CA -0.561 60.386 61.300 -0.588 0.000 1.197 221 I CB 0.541 38.189 38.000 -0.586 0.000 1.394 221 I HN 0.477 nan 8.210 nan 0.000 0.488 222 D N 4.842 124.859 120.400 -0.639 0.000 2.339 222 D HA 0.106 4.746 4.640 0.000 0.000 0.256 222 D C 0.385 176.363 176.300 -0.537 0.000 1.214 222 D CA 0.088 53.784 54.000 -0.507 0.000 0.877 222 D CB 0.772 41.393 40.800 -0.299 0.000 1.111 222 D HN 0.254 nan 8.370 nan 0.000 0.478 223 F N 2.010 121.838 119.950 -0.202 0.000 2.727 223 F HA 0.226 4.753 4.527 0.000 0.000 0.302 223 F C 1.429 177.141 175.800 -0.148 0.000 1.097 223 F CA 0.086 57.974 58.000 -0.188 0.000 1.330 223 F CB 0.148 39.022 39.000 -0.211 0.000 1.084 223 F HN 0.258 nan 8.300 nan 0.000 0.578 224 M N -0.211 119.379 119.600 -0.016 0.000 3.002 224 M HA 0.182 4.662 4.480 0.000 0.000 0.398 224 M C 0.938 177.177 176.300 -0.101 0.000 1.366 224 M CA 0.090 55.370 55.300 -0.034 0.000 0.824 224 M CB 0.494 33.093 32.600 -0.003 0.000 1.414 224 M HN 0.128 nan 8.290 nan 0.000 0.501 225 L N 0.174 121.265 121.223 -0.221 0.000 2.081 225 L HA -0.203 4.137 4.340 0.000 0.000 0.212 225 L C 1.923 178.615 176.870 -0.298 0.000 1.080 225 L CA 1.680 56.290 54.840 -0.383 0.000 0.754 225 L CB -0.229 41.326 42.059 -0.840 0.000 0.893 225 L HN 0.476 nan 8.230 nan 0.000 0.433 226 E N -0.872 119.197 120.200 -0.218 0.000 2.435 226 E HA 0.002 4.352 4.350 0.000 0.000 0.195 226 E C 1.496 178.101 176.600 0.010 0.000 1.029 226 E CA 0.523 56.902 56.400 -0.035 0.000 0.865 226 E CB 0.231 29.928 29.700 -0.005 0.000 0.833 226 E HN 0.568 nan 8.360 nan 0.000 0.510 227 G N 2.265 111.054 108.800 -0.017 0.000 2.175 227 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 227 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 227 G C -0.055 174.847 174.900 0.002 0.000 0.982 227 G CA 0.172 45.266 45.100 -0.010 0.000 0.641 227 G HN 0.304 nan 8.290 nan 0.000 0.527 228 D N 0.497 120.905 120.400 0.014 0.000 2.325 228 D HA 0.438 5.078 4.640 0.000 0.000 0.251 228 D C 1.434 177.748 176.300 0.022 0.000 1.196 228 D CA 0.296 54.322 54.000 0.044 0.000 0.866 228 D CB 1.401 42.245 40.800 0.073 0.000 1.101 228 D HN 0.187 nan 8.370 nan 0.000 0.476 229 V N 5.218 125.115 119.914 -0.029 0.000 2.594 229 V HA -0.226 3.894 4.120 0.000 0.000 0.253 229 V C 1.020 177.012 176.094 -0.171 0.000 1.069 229 V CA 1.552 63.777 62.300 -0.125 0.000 1.082 229 V CB -0.713 30.948 31.823 -0.271 0.000 0.680 229 V HN 0.625 nan 8.190 nan 0.000 0.469 230 Y N -0.598 119.677 120.300 -0.041 0.000 2.578 230 Y HA 0.026 4.576 4.550 0.000 0.000 0.297 230 Y C 2.348 178.220 175.900 -0.046 0.000 1.176 230 Y CA 0.611 58.687 58.100 -0.041 0.000 1.315 230 Y CB 0.018 38.455 38.460 -0.038 0.000 1.031 230 Y HN 0.310 nan 8.280 nan 0.000 0.524 231 Q N -0.181 119.665 119.800 0.077 0.000 2.402 231 Q HA 0.049 4.389 4.340 0.000 0.000 0.206 231 Q C 1.021 177.007 176.000 -0.023 0.000 0.919 231 Q CA 0.350 56.167 55.803 0.023 0.000 0.923 231 Q CB -0.196 28.556 28.738 0.024 0.000 1.048 231 Q HN 0.405 nan 8.270 nan 0.000 0.515 232 S N -0.754 114.934 115.700 -0.019 0.000 2.589 232 S HA 0.259 4.729 4.470 0.000 0.000 0.265 232 S C 0.460 174.933 174.600 -0.212 0.000 1.342 232 S CA -0.777 57.388 58.200 -0.059 0.000 1.005 232 S CB 0.984 64.193 63.200 0.015 0.000 0.909 232 S HN -0.040 nan 8.310 nan 0.000 0.555 233 V N 2.531 122.196 119.914 -0.415 0.000 2.446 233 V HA 0.144 4.264 4.120 0.000 0.000 0.276 233 V C 0.164 176.150 176.094 -0.179 0.000 1.030 233 V CA -0.425 61.612 62.300 -0.439 0.000 1.033 233 V CB 0.095 31.524 31.823 -0.657 0.000 0.993 233 V HN 0.743 nan 8.190 nan 0.000 0.477 234 L N 7.414 128.561 121.223 -0.127 0.000 2.261 234 L HA 0.368 4.708 4.340 0.000 0.000 0.289 234 L C 0.223 177.082 176.870 -0.017 0.000 1.059 234 L CA 0.173 54.997 54.840 -0.026 0.000 0.816 234 L CB 0.523 42.581 42.059 -0.001 0.000 1.191 234 L HN 0.547 nan 8.230 nan 0.000 0.431 235 L N 5.424 126.659 121.223 0.021 0.000 2.450 235 L HA 0.083 4.423 4.340 0.000 0.000 0.256 235 L C 0.526 177.408 176.870 0.019 0.000 1.374 235 L CA 0.127 54.980 54.840 0.022 0.000 1.210 235 L CB -0.811 41.276 42.059 0.045 0.000 1.394 235 L HN 0.639 nan 8.230 nan 0.000 0.438 236 D N 2.189 122.596 120.400 0.011 0.000 2.417 236 D HA -0.033 4.607 4.640 0.000 0.000 0.250 236 D C 1.060 177.365 176.300 0.009 0.000 1.166 236 D CA -0.114 53.895 54.000 0.014 0.000 0.881 236 D CB 1.096 41.906 40.800 0.016 0.000 1.164 236 D HN 0.537 nan 8.370 nan 0.000 0.467 237 Q N 2.892 122.697 119.800 0.008 0.000 2.541 237 Q HA -0.081 4.259 4.340 0.000 0.000 0.215 237 Q C 1.308 177.309 176.000 0.003 0.000 0.977 237 Q CA 0.680 56.484 55.803 0.002 0.000 0.934 237 Q CB 0.079 28.816 28.738 -0.001 0.000 0.988 237 Q HN 0.552 nan 8.270 nan 0.000 0.521 238 M N 0.455 120.060 119.600 0.008 0.000 2.561 238 M HA 0.198 4.678 4.480 0.000 0.000 0.238 238 M C 0.291 176.597 176.300 0.010 0.000 1.131 238 M CA 0.158 55.464 55.300 0.010 0.000 1.046 238 M CB 0.174 32.783 32.600 0.015 0.000 1.532 238 M HN 0.211 nan 8.290 nan 0.000 0.497 239 I N 1.090 121.665 120.570 0.009 0.000 2.533 239 I HA -0.112 4.058 4.170 0.000 0.000 0.284 239 I C 1.364 177.480 176.117 -0.001 0.000 1.109 239 I CA 0.151 61.456 61.300 0.008 0.000 1.412 239 I CB 0.864 38.867 38.000 0.005 0.000 1.396 239 I HN 0.175 nan 8.210 nan 0.000 0.543 240 Q N 3.110 122.909 119.800 -0.003 0.000 2.339 240 Q HA 0.091 4.431 4.340 0.000 0.000 0.205 240 Q C -0.569 175.421 176.000 -0.017 0.000 0.925 240 Q CA 0.800 56.598 55.803 -0.009 0.000 0.898 240 Q CB 0.485 29.218 28.738 -0.007 0.000 1.013 240 Q HN 0.663 nan 8.270 nan 0.000 0.504 241 D N -0.653 119.732 120.400 -0.024 0.000 2.891 241 D HA 0.240 4.880 4.640 0.000 0.000 0.224 241 D C -2.046 174.213 176.300 -0.068 0.000 1.321 241 D CA -0.371 53.604 54.000 -0.041 0.000 0.929 241 D CB 1.037 41.810 40.800 -0.045 0.000 1.551 241 D HN -0.065 nan 8.370 nan 0.000 0.574 242 L N 4.589 125.770 121.223 -0.070 0.000 2.366 242 L HA 0.553 4.893 4.340 0.000 0.000 0.266 242 L C -0.975 175.833 176.870 -0.102 0.000 1.010 242 L CA -0.368 54.410 54.840 -0.103 0.000 0.879 242 L CB 0.686 42.740 42.059 -0.007 0.000 1.228 242 L HN 0.592 nan 8.230 nan 0.000 0.439 243 R N 3.789 124.168 120.500 -0.202 0.000 2.778 243 R HA 0.732 5.072 4.340 0.000 0.000 0.277 243 R C -1.806 174.451 176.300 -0.073 0.000 0.977 243 R CA -0.750 55.282 56.100 -0.113 0.000 0.950 243 R CB 1.996 32.238 30.300 -0.097 0.000 1.165 243 R HN 0.468 nan 8.270 nan 0.000 0.474 244 L N 2.876 124.118 121.223 0.031 0.000 2.406 244 L HA 0.441 4.781 4.340 0.000 0.000 0.272 244 L C -1.186 175.704 176.870 0.032 0.000 0.980 244 L CA -0.240 54.661 54.840 0.102 0.000 0.831 244 L CB 1.795 43.938 42.059 0.142 0.000 1.253 244 L HN 0.572 nan 8.230 nan 0.000 0.406 245 K N 5.998 126.411 120.400 0.021 0.000 2.334 245 K HA 0.530 4.850 4.320 0.000 0.000 0.265 245 K C -1.092 175.483 176.600 -0.042 0.000 1.039 245 K CA -0.468 55.812 56.287 -0.011 0.000 0.920 245 K CB 1.179 33.672 32.500 -0.011 0.000 1.160 245 K HN 0.406 nan 8.250 nan 0.000 0.451 246 I N 2.309 122.847 120.570 -0.053 0.000 2.321 246 I HA 0.093 4.263 4.170 0.000 0.000 0.291 246 I C -0.304 175.769 176.117 -0.072 0.000 0.998 246 I CA -0.472 60.771 61.300 -0.095 0.000 1.227 246 I CB 1.190 39.137 38.000 -0.087 0.000 1.368 246 I HN 0.337 nan 8.210 nan 0.000 0.466 247 D N 4.660 125.006 120.400 -0.090 0.000 2.428 247 D HA 0.299 4.939 4.640 0.000 0.000 0.221 247 D C -0.219 176.053 176.300 -0.046 0.000 1.123 247 D CA 0.185 54.154 54.000 -0.053 0.000 0.869 247 D CB 1.244 42.018 40.800 -0.043 0.000 1.032 247 D HN 0.362 nan 8.370 nan 0.000 0.506 248 S N 0.283 115.967 115.700 -0.027 0.000 2.722 248 S HA 0.558 5.028 4.470 0.000 0.000 0.292 248 S C 1.072 175.672 174.600 -0.001 0.000 1.135 248 S CA -0.495 57.697 58.200 -0.013 0.000 1.003 248 S CB 0.995 64.191 63.200 -0.006 0.000 1.067 248 S HN 0.472 nan 8.310 nan 0.000 0.546 249 T N -0.371 114.187 114.554 0.006 0.000 3.043 249 T HA 0.461 4.811 4.350 0.000 0.000 0.272 249 T C 0.213 174.920 174.700 0.012 0.000 0.990 249 T CA -0.167 61.939 62.100 0.009 0.000 0.897 249 T CB -0.123 68.753 68.868 0.013 0.000 1.111 249 T HN 0.435 nan 8.240 nan 0.000 0.529 250 M N 1.244 120.852 119.600 0.014 0.000 2.644 250 M HA 0.442 4.922 4.480 0.000 0.000 0.304 250 M C -1.521 174.790 176.300 0.018 0.000 1.215 250 M CA -0.720 54.590 55.300 0.017 0.000 0.871 250 M CB 2.664 35.277 32.600 0.021 0.000 1.740 250 M HN -0.078 nan 8.290 nan 0.000 0.464 251 D N 3.015 123.427 120.400 0.020 0.000 2.473 251 D HA 0.229 4.869 4.640 0.000 0.000 0.226 251 D C -1.149 175.168 176.300 0.028 0.000 1.089 251 D CA 0.212 54.225 54.000 0.022 0.000 0.883 251 D CB 0.759 41.570 40.800 0.019 0.000 1.029 251 D HN 0.615 nan 8.370 nan 0.000 0.517 252 E N 1.788 122.009 120.200 0.035 0.000 2.458 252 E HA 0.246 4.596 4.350 0.000 0.000 0.278 252 E C -1.214 175.423 176.600 0.060 0.000 1.004 252 E CA -0.919 55.508 56.400 0.046 0.000 0.823 252 E CB 1.595 31.322 29.700 0.046 0.000 1.396 252 E HN 0.146 nan 8.360 nan 0.000 0.463 253 Q N 1.073 120.922 119.800 0.081 0.000 2.331 253 Q HA 0.560 4.900 4.340 0.000 0.000 0.257 253 Q C -1.297 174.785 176.000 0.137 0.000 0.957 253 Q CA -0.505 55.369 55.803 0.118 0.000 0.923 253 Q CB 1.322 30.146 28.738 0.144 0.000 1.212 253 Q HN 0.576 nan 8.270 nan 0.000 0.443 254 A N 3.973 126.861 122.820 0.114 0.000 2.303 254 A HA 0.316 4.636 4.320 0.000 0.000 0.317 254 A C -0.686 176.919 177.584 0.034 0.000 1.149 254 A CA -0.569 51.514 52.037 0.076 0.000 0.822 254 A CB 1.004 20.033 19.000 0.048 0.000 1.131 254 A HN 0.871 nan 8.150 nan 0.000 0.493 255 E N 2.404 122.567 120.200 -0.062 0.000 2.081 255 E HA 0.357 4.707 4.350 0.000 0.000 0.276 255 E C -1.001 175.491 176.600 -0.179 0.000 0.950 255 E CA -0.550 55.643 56.400 -0.344 0.000 0.776 255 E CB 0.403 29.866 29.700 -0.395 0.000 1.094 255 E HN 0.481 nan 8.360 nan 0.000 0.402 256 I N 6.242 126.740 120.570 -0.121 0.000 2.312 256 I HA 0.191 4.361 4.170 0.000 0.000 0.291 256 I C 0.051 176.229 176.117 0.102 0.000 1.031 256 I CA -0.677 60.645 61.300 0.036 0.000 1.293 256 I CB 0.447 38.503 38.000 0.094 0.000 1.403 256 I HN 0.510 nan 8.210 nan 0.000 0.484 257 I N 7.744 128.374 120.570 0.099 0.000 2.315 257 I HA 0.308 4.478 4.170 0.000 0.000 0.291 257 I C 0.139 176.362 176.117 0.176 0.000 1.006 257 I CA -0.652 60.724 61.300 0.126 0.000 1.265 257 I CB 1.434 39.494 38.000 0.101 0.000 1.387 257 I HN 0.078 nan 8.210 nan 0.000 0.475 258 V N 6.517 126.550 119.914 0.199 0.000 2.378 258 V HA 0.292 4.412 4.120 0.000 0.000 0.288 258 V C 0.246 176.346 176.094 0.011 0.000 1.016 258 V CA -0.794 61.533 62.300 0.045 0.000 0.840 258 V CB 1.610 33.434 31.823 0.001 0.000 0.994 258 V HN 0.622 nan 8.190 nan 0.000 0.431 259 E N 4.501 124.688 120.200 -0.021 0.000 1.963 259 E HA 0.319 4.669 4.350 0.000 0.000 0.274 259 E C -1.131 175.508 176.600 0.066 0.000 1.061 259 E CA -0.216 56.237 56.400 0.089 0.000 0.847 259 E CB 0.626 30.410 29.700 0.139 0.000 1.083 259 E HN 0.601 nan 8.360 nan 0.000 0.402 260 Y N 1.799 122.260 120.300 0.268 0.000 2.295 260 Y HA 0.376 4.926 4.550 0.000 0.000 0.331 260 Y C 0.636 176.750 175.900 0.357 0.000 1.311 260 Y CA -0.195 58.080 58.100 0.291 0.000 1.430 260 Y CB 0.891 39.546 38.460 0.325 0.000 1.339 260 Y HN 0.285 nan 8.280 nan 0.000 0.552 261 M N 0.403 120.342 119.600 0.565 0.000 2.421 261 M HA 0.624 5.104 4.480 0.000 0.000 0.287 261 M C -0.569 175.768 176.300 0.061 0.000 1.183 261 M CA -0.514 55.089 55.300 0.505 0.000 0.916 261 M CB 2.962 36.024 32.600 0.771 0.000 1.701 261 M HN 0.798 nan 8.290 nan 0.000 0.470 262 G N 0.603 109.076 108.800 -0.546 0.000 2.325 262 G HA2 0.407 4.367 3.960 0.000 0.000 0.297 262 G HA3 0.407 4.367 3.960 0.000 0.000 0.297 262 G C -1.924 172.242 174.900 -1.224 0.000 1.448 262 G CA -0.871 43.354 45.100 -1.459 0.000 0.838 262 G HN 0.524 nan 8.290 nan 0.000 0.579 263 V N 0.979 120.137 119.914 -1.260 0.000 2.446 263 V HA 0.229 4.349 4.120 0.000 0.000 0.276 263 V C 0.438 176.364 176.094 -0.279 0.000 1.030 263 V CA -0.015 61.890 62.300 -0.658 0.000 1.033 263 V CB 0.585 32.112 31.823 -0.492 0.000 0.993 263 V HN 0.668 nan 8.190 nan 0.000 0.477 264 W N 5.419 126.602 121.300 -0.195 0.000 2.295 264 W HA 0.276 4.936 4.660 0.000 0.000 0.335 264 W C 0.678 177.175 176.519 -0.036 0.000 1.351 264 W CA 0.743 58.059 57.345 -0.047 0.000 1.273 264 W CB 0.644 30.103 29.460 -0.002 0.000 1.214 264 W HN 0.597 nan 8.180 nan 0.000 0.563 265 S N 5.068 120.271 115.700 -0.829 0.000 2.538 265 S HA 0.395 4.865 4.470 0.000 0.000 0.288 265 S C 0.839 174.672 174.600 -1.278 0.000 1.108 265 S CA -0.833 56.906 58.200 -0.770 0.000 0.971 265 S CB 1.187 64.173 63.200 -0.357 0.000 1.041 265 S HN 0.679 nan 8.310 nan 0.000 0.483 266 R N 2.246 122.192 120.500 -0.923 0.000 2.193 266 R HA 0.029 4.369 4.340 0.000 0.000 0.229 266 R C 0.224 176.303 176.300 -0.369 0.000 1.110 266 R CA 1.040 56.764 56.100 -0.628 0.000 0.988 266 R CB -0.147 30.032 30.300 -0.200 0.000 0.871 266 R HN 0.569 nan 8.270 nan 0.000 0.458 267 N N -0.204 118.304 118.700 -0.320 0.000 2.365 267 N HA 0.113 4.853 4.740 0.000 0.000 0.257 267 N C 0.042 175.449 175.510 -0.171 0.000 1.287 267 N CA 0.036 52.973 53.050 -0.189 0.000 0.882 267 N CB 1.686 40.101 38.487 -0.119 0.000 1.250 267 N HN 0.095 nan 8.380 nan 0.000 0.507 268 G N 0.034 108.688 108.800 -0.244 0.000 2.795 268 G HA2 0.434 4.394 3.960 0.000 0.000 0.267 268 G HA3 0.434 4.394 3.960 0.000 0.000 0.267 268 G C -0.296 174.555 174.900 -0.082 0.000 1.362 268 G CA -0.495 44.536 45.100 -0.116 0.000 1.048 268 G HN 0.019 nan 8.290 nan 0.000 0.547 269 F N 0.000 119.804 119.950 -0.243 0.000 2.286 269 F HA 0.000 4.527 4.527 0.000 0.000 0.279 269 F CA 0.000 57.785 58.000 -0.358 0.000 1.383 269 F CB 0.000 38.489 39.000 -0.851 0.000 1.145 269 F HN 0.000 nan 8.300 nan 0.000 0.574