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_E 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 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 2 R N 0.749 121.229 120.500 -0.032 0.000 2.549 2 R HA 0.757 5.097 4.340 0.000 0.000 0.267 2 R C -0.543 175.739 176.300 -0.031 0.000 1.045 2 R CA -0.516 55.598 56.100 0.022 0.000 1.115 2 R CB 1.548 31.936 30.300 0.148 0.000 1.121 2 R HN 0.649 nan 8.270 nan 0.000 0.543 3 S N 0.998 116.752 115.700 0.090 0.000 2.519 3 S HA 0.528 4.998 4.470 0.000 0.000 0.309 3 S C -0.998 173.837 174.600 0.391 0.000 1.100 3 S CA -0.888 57.370 58.200 0.096 0.000 1.059 3 S CB 0.945 64.170 63.200 0.041 0.000 1.008 3 S HN 0.239 nan 8.310 nan 0.000 0.478 4 F N 2.610 122.561 119.950 0.001 0.000 2.361 4 F HA 0.618 5.145 4.527 -0.000 0.000 0.364 4 F C -0.437 175.371 175.800 0.014 0.000 1.120 4 F CA -1.763 56.245 58.000 0.013 0.000 1.102 4 F CB 0.901 39.909 39.000 0.014 0.000 1.183 4 F HN 0.389 nan 8.300 nan 0.000 0.476 5 L N 3.678 125.011 121.223 0.183 0.000 2.346 5 L HA 0.417 4.757 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 -0.637 54.272 54.840 0.114 0.000 0.818 5 L CB 1.520 43.633 42.059 0.091 0.000 1.284 5 L HN 0.330 nan 8.230 nan 0.000 0.424 6 N N 2.733 121.474 118.700 0.069 0.000 2.482 6 N HA 0.182 4.922 4.740 0.000 0.000 0.242 6 N C -0.422 175.117 175.510 0.049 0.000 1.100 6 N CA -0.542 52.538 53.050 0.051 0.000 0.946 6 N CB 0.604 39.116 38.487 0.042 0.000 1.227 6 N HN 0.325 nan 8.380 nan 0.000 0.508 7 L N 2.308 123.562 121.223 0.052 0.000 2.516 7 L HA -0.068 4.272 4.340 0.000 0.000 0.288 7 L C 1.088 177.980 176.870 0.037 0.000 1.246 7 L CA 0.490 55.360 54.840 0.050 0.000 0.844 7 L CB -0.032 42.052 42.059 0.042 0.000 1.106 7 L HN 0.390 nan 8.230 nan 0.000 0.509 8 N N 0.377 119.097 118.700 0.033 0.000 2.374 8 N HA -0.060 4.680 4.740 0.000 0.000 0.241 8 N C 0.043 175.568 175.510 0.025 0.000 1.262 8 N CA 0.045 53.110 53.050 0.025 0.000 0.880 8 N CB 0.258 38.757 38.487 0.020 0.000 1.105 8 N HN 0.636 nan 8.380 nan 0.000 0.438 9 S N 1.084 116.798 115.700 0.023 0.000 2.552 9 S HA 0.070 4.540 4.470 0.000 0.000 0.289 9 S C 0.374 174.991 174.600 0.028 0.000 1.304 9 S CA -0.563 57.653 58.200 0.026 0.000 1.063 9 S CB -0.155 63.058 63.200 0.021 0.000 0.848 9 S HN 0.331 nan 8.310 nan 0.000 0.499 10 I N 6.302 126.898 120.570 0.043 0.000 2.452 10 I HA 0.222 4.392 4.170 0.000 0.000 0.287 10 I C -1.908 174.229 176.117 0.033 0.000 1.079 10 I CA -1.949 59.382 61.300 0.053 0.000 1.387 10 I CB 0.495 38.563 38.000 0.112 0.000 1.404 10 I HN 0.520 nan 8.210 nan 0.000 0.522 11 P HA 0.081 nan 4.420 nan 0.000 0.271 11 P C -0.661 176.630 177.300 -0.015 0.000 1.216 11 P CA -0.121 62.974 63.100 -0.007 0.000 0.771 11 P CB 0.305 31.992 31.700 -0.021 0.000 0.864 12 N N 0.012 118.708 118.700 -0.008 0.000 2.671 12 N HA -0.129 4.611 4.740 0.000 0.000 0.261 12 N C -0.829 174.681 175.510 -0.001 0.000 1.053 12 N CA 0.453 53.497 53.050 -0.010 0.000 0.732 12 N CB -1.760 36.711 38.487 -0.027 0.000 0.887 12 N HN 0.147 nan 8.380 nan 0.000 0.546 13 V N 0.310 120.240 119.914 0.027 0.000 2.356 13 V HA 0.619 4.739 4.120 0.000 0.000 0.258 13 V C 0.795 176.918 176.094 0.048 0.000 1.065 13 V CA 0.041 62.376 62.300 0.058 0.000 0.935 13 V CB 0.697 32.574 31.823 0.090 0.000 1.061 13 V HN 0.606 nan 8.190 nan 0.000 0.484 14 A N 4.379 127.224 122.820 0.042 0.000 2.606 14 A HA 0.901 5.221 4.320 0.000 0.000 0.293 14 A C -0.137 177.468 177.584 0.036 0.000 1.082 14 A CA -0.300 51.757 52.037 0.034 0.000 0.685 14 A CB 1.308 20.319 19.000 0.018 0.000 1.284 14 A HN 1.194 nan 8.150 nan 0.000 0.408 15 A N -0.147 122.693 122.820 0.032 0.000 2.546 15 A HA 0.489 4.809 4.320 0.000 0.000 0.243 15 A C 1.614 179.211 177.584 0.020 0.000 1.063 15 A CA 1.176 53.231 52.037 0.030 0.000 0.757 15 A CB -0.783 18.232 19.000 0.024 0.000 0.991 15 A HN 2.852 nan 8.150 nan 0.000 0.503 16 G N 2.020 110.833 108.800 0.022 0.000 2.184 16 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 16 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 16 G C 0.219 175.119 174.900 0.001 0.000 0.975 16 G CA 0.470 45.577 45.100 0.011 0.000 0.642 16 G HN 0.874 nan 8.290 nan 0.000 0.536 17 N N 0.175 118.875 118.700 -0.000 0.000 2.493 17 N HA 0.613 5.353 4.740 0.000 0.000 0.275 17 N C -0.333 175.141 175.510 -0.059 0.000 1.186 17 N CA -0.029 53.006 53.050 -0.026 0.000 0.978 17 N CB 1.337 39.810 38.487 -0.025 0.000 1.184 17 N HN 0.051 nan 8.380 nan 0.000 0.487 18 S N 0.704 116.344 115.700 -0.100 0.000 2.532 18 S HA 0.432 4.902 4.470 0.000 0.000 0.318 18 S C -0.466 173.970 174.600 -0.273 0.000 1.083 18 S CA -0.638 57.461 58.200 -0.168 0.000 1.131 18 S CB -0.171 62.960 63.200 -0.116 0.000 0.973 18 S HN 0.477 nan 8.310 nan 0.000 0.468 19 C N 1.910 120.893 119.300 -0.529 0.000 2.354 19 C HA 0.935 5.395 4.460 0.000 0.000 0.381 19 C C 0.690 175.201 174.990 -0.799 0.000 1.240 19 C CA -0.752 57.892 59.018 -0.623 0.000 2.089 19 C CB 1.385 28.781 27.740 -0.573 0.000 2.234 19 C HN 0.689 nan 8.230 nan 0.000 0.544 20 S N -0.472 114.957 115.700 -0.452 0.000 2.537 20 S HA 0.641 5.111 4.470 0.000 0.000 0.270 20 S C -1.504 173.065 174.600 -0.053 0.000 1.142 20 S CA -0.481 57.575 58.200 -0.240 0.000 0.870 20 S CB 0.681 63.786 63.200 -0.158 0.000 1.112 20 S HN 0.582 nan 8.310 nan 0.000 0.466 21 I N 4.293 124.881 120.570 0.031 0.000 2.361 21 I HA 0.286 4.456 4.170 0.000 0.000 0.282 21 I C -0.096 175.980 176.117 -0.068 0.000 1.075 21 I CA -0.473 60.833 61.300 0.009 0.000 1.205 21 I CB 0.832 38.839 38.000 0.012 0.000 1.406 21 I HN 0.447 nan 8.210 nan 0.000 0.481 22 K N 7.249 127.612 120.400 -0.061 0.000 2.349 22 K HA 0.396 4.716 4.320 0.000 0.000 0.289 22 K C -0.644 175.904 176.600 -0.087 0.000 1.064 22 K CA -0.272 55.971 56.287 -0.074 0.000 0.947 22 K CB 0.852 33.322 32.500 -0.049 0.000 1.007 22 K HN 0.494 nan 8.250 nan 0.000 0.478 23 L N 5.516 126.652 121.223 -0.145 0.000 2.292 23 L HA 0.308 4.648 4.340 0.000 0.000 0.284 23 L C -2.126 174.734 176.870 -0.016 0.000 1.065 23 L CA -2.414 52.327 54.840 -0.165 0.000 0.806 23 L CB 0.684 42.431 42.059 -0.519 0.000 1.175 23 L HN 0.283 nan 8.230 nan 0.000 0.431 24 P HA 0.157 nan 4.420 nan 0.000 0.271 24 P C -0.488 176.888 177.300 0.126 0.000 1.220 24 P CA -0.144 63.012 63.100 0.093 0.000 0.768 24 P CB 0.583 32.341 31.700 0.096 0.000 0.848 25 I N 2.155 122.759 120.570 0.056 0.000 2.581 25 I HA 0.415 4.585 4.170 0.000 0.000 0.288 25 I C 1.615 177.740 176.117 0.014 0.000 1.047 25 I CA 1.247 62.569 61.300 0.038 0.000 1.374 25 I CB 0.261 38.264 38.000 0.005 0.000 1.423 25 I HN 0.708 nan 8.210 nan 0.000 0.549 26 G N 3.622 112.417 108.800 -0.008 0.000 3.709 26 G HA2 -0.081 3.879 3.960 0.000 0.000 0.196 26 G HA3 -0.081 3.879 3.960 0.000 0.000 0.196 26 G C 0.230 175.092 174.900 -0.063 0.000 1.177 26 G CA -0.512 44.570 45.100 -0.030 0.000 0.906 26 G HN 0.459 nan 8.290 nan 0.000 0.416 27 Q N 0.232 119.960 119.800 -0.121 0.000 2.823 27 Q HA 0.664 5.004 4.340 0.000 0.000 0.230 27 Q C -0.903 174.955 176.000 -0.236 0.000 1.026 27 Q CA -0.305 55.386 55.803 -0.187 0.000 0.940 27 Q CB 0.811 29.398 28.738 -0.252 0.000 1.382 27 Q HN 0.159 nan 8.270 nan 0.000 0.502 28 T N 1.060 115.460 114.554 -0.256 0.000 2.797 28 T HA 0.465 4.815 4.350 0.000 0.000 0.279 28 T C -1.139 173.393 174.700 -0.280 0.000 0.991 28 T CA -0.337 61.651 62.100 -0.187 0.000 0.979 28 T CB 0.121 68.947 68.868 -0.070 0.000 0.943 28 T HN 0.212 nan 8.240 nan 0.000 0.444 29 Y N 2.263 122.505 120.300 -0.097 0.000 2.434 29 Y HA 0.267 4.817 4.550 -0.000 0.000 0.341 29 Y C 1.574 177.506 175.900 0.053 0.000 0.965 29 Y CA -0.604 57.459 58.100 -0.061 0.000 1.205 29 Y CB 0.780 39.131 38.460 -0.182 0.000 1.121 29 Y HN 0.738 nan 8.280 nan 0.000 0.507 30 E N 1.711 122.053 120.200 0.238 0.000 2.086 30 E HA 0.072 4.422 4.350 0.000 0.000 0.190 30 E C -0.366 176.444 176.600 0.350 0.000 0.975 30 E CA 0.753 57.317 56.400 0.272 0.000 0.813 30 E CB 0.468 30.271 29.700 0.172 0.000 0.768 30 E HN 0.253 nan 8.360 nan 0.000 0.457 31 V N 1.163 121.230 119.914 0.254 0.000 3.012 31 V HA 0.362 4.482 4.120 0.000 0.000 0.307 31 V C -0.928 175.239 176.094 0.121 0.000 1.166 31 V CA -0.696 61.664 62.300 0.101 0.000 0.974 31 V CB 2.438 34.186 31.823 -0.126 0.000 1.040 31 V HN 0.059 nan 8.190 nan 0.000 0.428 32 I N 2.827 123.448 120.570 0.085 0.000 2.439 32 I HA 0.386 4.556 4.170 0.000 0.000 0.283 32 I C -1.088 175.063 176.117 0.058 0.000 1.023 32 I CA -0.369 60.986 61.300 0.091 0.000 1.100 32 I CB 1.765 39.820 38.000 0.092 0.000 1.238 32 I HN 0.577 nan 8.210 nan 0.000 0.445 33 D N 7.389 127.785 120.400 -0.008 0.000 2.347 33 D HA 0.251 4.891 4.640 0.000 0.000 0.235 33 D C -0.470 175.843 176.300 0.023 0.000 1.149 33 D CA -0.291 53.697 54.000 -0.021 0.000 0.850 33 D CB 2.255 43.011 40.800 -0.073 0.000 1.061 33 D HN 0.166 nan 8.370 nan 0.000 0.487 34 L N 2.930 124.192 121.223 0.066 0.000 2.262 34 L HA 0.287 4.627 4.340 0.000 0.000 0.288 34 L C -0.006 176.906 176.870 0.069 0.000 1.035 34 L CA -0.482 54.404 54.840 0.078 0.000 0.820 34 L CB 0.774 42.914 42.059 0.136 0.000 1.204 34 L HN 0.202 nan 8.230 nan 0.000 0.424 35 R N 4.473 124.987 120.500 0.025 0.000 2.297 35 R HA 0.483 4.823 4.340 0.000 0.000 0.308 35 R C -1.552 174.759 176.300 0.017 0.000 1.029 35 R CA -0.420 55.653 56.100 -0.046 0.000 0.929 35 R CB 0.713 30.974 30.300 -0.065 0.000 1.046 35 R HN 0.723 nan 8.270 nan 0.000 0.461 36 Y N 0.323 120.594 120.300 -0.047 0.000 2.553 36 Y HA 0.691 5.241 4.550 0.000 0.000 0.347 36 Y C -1.171 174.710 175.900 -0.031 0.000 1.019 36 Y CA -1.014 57.059 58.100 -0.045 0.000 1.032 36 Y CB 1.939 40.356 38.460 -0.072 0.000 1.284 36 Y HN 0.626 nan 8.280 nan 0.000 0.466 37 S N 0.412 116.193 115.700 0.135 0.000 2.543 37 S HA 0.580 5.050 4.470 0.000 0.000 0.274 37 S C 0.132 174.788 174.600 0.093 0.000 1.149 37 S CA -0.417 57.826 58.200 0.071 0.000 0.866 37 S CB 0.968 64.159 63.200 -0.013 0.000 1.111 37 S HN 2.424 nan 8.310 nan 0.000 0.457 38 G N -0.268 108.577 108.800 0.076 0.000 2.148 38 G HA2 -0.036 3.924 3.960 0.000 0.000 0.254 38 G HA3 -0.036 3.924 3.960 0.000 0.000 0.254 38 G C 0.067 175.007 174.900 0.067 0.000 0.981 38 G CA 0.388 45.523 45.100 0.059 0.000 0.670 38 G HN 1.916 nan 8.290 nan 0.000 0.528 39 V N -0.236 119.735 119.914 0.095 0.000 3.098 39 V HA 0.785 4.905 4.120 0.000 0.000 0.294 39 V C 0.202 176.322 176.094 0.042 0.000 1.351 39 V CA 0.564 62.898 62.300 0.058 0.000 0.999 39 V CB 2.186 34.034 31.823 0.042 0.000 1.104 39 V HN 1.288 nan 8.190 nan 0.000 0.438 40 T N 3.079 117.615 114.554 -0.030 0.000 2.918 40 T HA 0.572 4.922 4.350 0.000 0.000 0.283 40 T C -2.072 172.480 174.700 -0.247 0.000 1.001 40 T CA -1.549 60.496 62.100 -0.092 0.000 1.041 40 T CB 1.672 70.513 68.868 -0.046 0.000 1.028 40 T HN 0.498 nan 8.240 nan 0.000 0.511 41 P HA -0.041 nan 4.420 nan 0.000 0.218 41 P C 1.464 178.622 177.300 -0.236 0.000 1.148 41 P CA 0.888 63.724 63.100 -0.440 0.000 0.822 41 P CB -0.068 31.396 31.700 -0.393 0.000 0.784 42 S N -0.943 114.669 115.700 -0.148 0.000 2.481 42 S HA -0.086 4.384 4.470 0.000 0.000 0.231 42 S C 1.700 176.266 174.600 -0.057 0.000 0.996 42 S CA 0.724 58.875 58.200 -0.081 0.000 0.942 42 S CB -0.618 62.551 63.200 -0.050 0.000 0.768 42 S HN 0.317 nan 8.310 nan 0.000 0.520 43 Q N 0.161 119.919 119.800 -0.072 0.000 2.403 43 Q HA 0.217 4.557 4.340 0.000 0.000 0.203 43 Q C -0.363 175.626 176.000 -0.019 0.000 0.932 43 Q CA 0.305 56.088 55.803 -0.034 0.000 0.945 43 Q CB 0.280 29.003 28.738 -0.025 0.000 1.045 43 Q HN 0.381 nan 8.270 nan 0.000 0.511 44 I N 2.537 123.070 120.570 -0.062 0.000 2.316 44 I HA 0.180 4.350 4.170 0.000 0.000 0.286 44 I C -0.271 175.855 176.117 0.015 0.000 1.107 44 I CA 0.019 61.300 61.300 -0.031 0.000 1.219 44 I CB 0.355 38.239 38.000 -0.195 0.000 1.455 44 I HN -0.002 nan 8.210 nan 0.000 0.498 45 K N 4.810 125.257 120.400 0.078 0.000 2.109 45 K HA 0.361 4.681 4.320 0.000 0.000 0.243 45 K C 0.317 176.994 176.600 0.130 0.000 1.006 45 K CA -0.806 55.531 56.287 0.083 0.000 0.917 45 K CB 0.629 33.166 32.500 0.061 0.000 1.081 45 K HN 0.328 nan 8.250 nan 0.000 0.468 46 N N -0.228 118.541 118.700 0.116 0.000 2.669 46 N HA -0.158 4.582 4.740 0.000 0.000 0.266 46 N C -1.023 174.593 175.510 0.178 0.000 1.024 46 N CA 0.406 53.532 53.050 0.125 0.000 0.766 46 N CB -1.475 37.063 38.487 0.086 0.000 0.898 46 N HN 0.245 nan 8.380 nan 0.000 0.548 47 V N 1.288 121.334 119.914 0.219 0.000 2.427 47 V HA 0.165 4.285 4.120 0.000 0.000 0.268 47 V C 1.086 177.354 176.094 0.290 0.000 1.046 47 V CA 0.010 62.480 62.300 0.283 0.000 0.970 47 V CB 0.577 32.554 31.823 0.256 0.000 1.001 47 V HN 0.209 nan 8.190 nan 0.000 0.476 48 R N 3.537 124.176 120.500 0.232 0.000 2.480 48 R HA 0.643 4.983 4.340 0.000 0.000 0.306 48 R C -1.321 175.071 176.300 0.153 0.000 0.958 48 R CA -0.733 55.469 56.100 0.169 0.000 0.861 48 R CB 2.357 32.714 30.300 0.095 0.000 1.171 48 R HN 0.493 nan 8.270 nan 0.000 0.445 49 V N 3.594 123.604 119.914 0.160 0.000 2.333 49 V HA 0.208 4.328 4.120 0.000 0.000 0.274 49 V C -0.142 175.986 176.094 0.056 0.000 1.028 49 V CA -0.405 61.963 62.300 0.113 0.000 0.851 49 V CB 1.099 33.046 31.823 0.206 0.000 1.000 49 V HN 0.734 nan 8.190 nan 0.000 0.456 50 E N 5.647 125.850 120.200 0.006 0.000 2.187 50 E HA 0.596 4.946 4.350 0.000 0.000 0.268 50 E C -1.220 175.346 176.600 -0.056 0.000 0.896 50 E CA -0.694 55.706 56.400 0.001 0.000 0.766 50 E CB 2.562 32.267 29.700 0.009 0.000 1.142 50 E HN 0.494 nan 8.360 nan 0.000 0.408 51 L N 3.201 124.399 121.223 -0.043 0.000 2.316 51 L HA 0.284 4.624 4.340 0.000 0.000 0.280 51 L C -0.574 176.331 176.870 0.059 0.000 1.006 51 L CA -0.551 54.183 54.840 -0.176 0.000 0.836 51 L CB 0.876 42.546 42.059 -0.648 0.000 1.221 51 L HN 0.604 nan 8.230 nan 0.000 0.418 52 D N 3.122 123.539 120.400 0.027 0.000 2.907 52 D HA -0.175 4.465 4.640 0.000 0.000 0.226 52 D C 1.185 177.551 176.300 0.110 0.000 1.141 52 D CA 1.600 55.667 54.000 0.112 0.000 0.779 52 D CB -0.761 40.197 40.800 0.265 0.000 1.095 52 D HN 1.074 nan 8.370 nan 0.000 0.430 53 G N -1.166 107.673 108.800 0.065 0.000 2.284 53 G HA2 -0.372 3.588 3.960 0.000 0.000 0.247 53 G HA3 -0.372 3.588 3.960 0.000 0.000 0.247 53 G C 0.457 175.394 174.900 0.061 0.000 1.012 53 G CA 0.433 45.562 45.100 0.048 0.000 0.618 53 G HN 0.507 nan 8.290 nan 0.000 0.521 54 R N 0.109 120.679 120.500 0.116 0.000 2.615 54 R HA 0.596 4.936 4.340 0.000 0.000 0.270 54 R C 0.058 176.416 176.300 0.097 0.000 1.081 54 R CA -0.587 55.578 56.100 0.109 0.000 1.154 54 R CB 0.991 31.400 30.300 0.181 0.000 1.063 54 R HN 0.471 nan 8.270 nan 0.000 0.519 55 L N 1.676 122.925 121.223 0.042 0.000 2.292 55 L HA 0.145 4.485 4.340 0.000 0.000 0.284 55 L C 0.467 177.362 176.870 0.043 0.000 1.065 55 L CA -0.053 54.800 54.840 0.021 0.000 0.806 55 L CB 1.093 43.128 42.059 -0.040 0.000 1.175 55 L HN 0.691 nan 8.230 nan 0.000 0.431 56 L N 2.991 124.260 121.223 0.077 0.000 2.379 56 L HA 0.482 4.822 4.340 0.000 0.000 0.190 56 L C 0.421 177.342 176.870 0.084 0.000 1.111 56 L CA 0.755 55.666 54.840 0.120 0.000 0.820 56 L CB 0.300 42.435 42.059 0.127 0.000 1.046 56 L HN 0.669 nan 8.230 nan 0.000 0.485 57 S N -1.290 114.470 115.700 0.101 0.000 2.568 57 S HA 0.628 5.098 4.470 0.000 0.000 0.293 57 S C -0.794 173.821 174.600 0.026 0.000 1.089 57 S CA -0.439 57.796 58.200 0.059 0.000 0.945 57 S CB 1.876 65.170 63.200 0.155 0.000 1.077 57 S HN 0.321 nan 8.310 nan 0.000 0.485 58 T N 1.786 116.256 114.554 -0.140 0.000 2.916 58 T HA 0.700 5.050 4.350 0.000 0.000 0.298 58 T C -2.133 172.400 174.700 -0.278 0.000 1.031 58 T CA -0.359 61.689 62.100 -0.086 0.000 0.993 58 T CB 0.555 69.383 68.868 -0.066 0.000 1.045 58 T HN 0.467 nan 8.240 nan 0.000 0.454 59 Y N 3.140 123.465 120.300 0.042 0.000 2.346 59 Y HA 0.434 4.984 4.550 0.000 0.000 0.332 59 Y C 1.317 177.235 175.900 0.029 0.000 0.985 59 Y CA -0.999 57.111 58.100 0.016 0.000 1.112 59 Y CB 2.193 40.650 38.460 -0.004 0.000 1.170 59 Y HN 0.660 nan 8.280 nan 0.000 0.447 60 K N 0.856 121.346 120.400 0.151 0.000 2.074 60 K HA -0.130 4.190 4.320 0.000 0.000 0.209 60 K C 0.537 177.204 176.600 0.113 0.000 1.048 60 K CA 1.842 58.210 56.287 0.135 0.000 0.926 60 K CB 0.145 32.733 32.500 0.147 0.000 0.713 60 K HN 0.798 nan 8.250 nan 0.000 0.444 61 T N -3.556 111.057 114.554 0.099 0.000 2.843 61 T HA 0.174 4.524 4.350 0.000 0.000 0.302 61 T C 0.388 175.071 174.700 -0.029 0.000 1.232 61 T CA -0.930 61.188 62.100 0.031 0.000 1.009 61 T CB 1.130 69.998 68.868 -0.000 0.000 1.254 61 T HN -0.039 nan 8.240 nan 0.000 0.504 62 L N 1.816 122.960 121.223 -0.133 0.000 2.353 62 L HA 0.144 4.484 4.340 0.000 0.000 0.220 62 L C 2.143 178.851 176.870 -0.271 0.000 1.133 62 L CA 1.681 56.357 54.840 -0.273 0.000 0.798 62 L CB -1.088 40.758 42.059 -0.355 0.000 0.922 62 L HN 0.860 nan 8.230 nan 0.000 0.445 63 N N -0.563 118.031 118.700 -0.177 0.000 2.309 63 N HA -0.184 4.556 4.740 0.000 0.000 0.182 63 N C 1.493 176.939 175.510 -0.108 0.000 1.018 63 N CA 1.250 54.215 53.050 -0.142 0.000 0.876 63 N CB -0.090 38.340 38.487 -0.095 0.000 0.972 63 N HN 0.397 nan 8.380 nan 0.000 0.434 64 D N -0.454 119.912 120.400 -0.056 0.000 2.224 64 D HA -0.105 4.535 4.640 0.000 0.000 0.205 64 D C 1.653 177.957 176.300 0.007 0.000 0.965 64 D CA 0.421 54.436 54.000 0.025 0.000 0.852 64 D CB 0.168 41.066 40.800 0.163 0.000 0.947 64 D HN 0.276 nan 8.370 nan 0.000 0.494 65 L N 0.773 121.858 121.223 -0.229 0.000 2.179 65 L HA 0.011 4.351 4.340 0.000 0.000 0.208 65 L C 2.036 178.736 176.870 -0.283 0.000 1.096 65 L CA 0.995 55.560 54.840 -0.458 0.000 0.779 65 L CB -0.188 41.279 42.059 -0.987 0.000 0.922 65 L HN -0.086 nan 8.230 nan 0.000 0.443 66 I N -1.038 119.394 120.570 -0.230 0.000 2.315 66 I HA -0.287 3.883 4.170 0.000 0.000 0.248 66 I C 2.186 178.235 176.117 -0.112 0.000 1.117 66 I CA 1.170 62.379 61.300 -0.152 0.000 1.404 66 I CB -0.191 37.735 38.000 -0.124 0.000 1.071 66 I HN 0.244 nan 8.210 nan 0.000 0.419 67 L N 0.247 121.405 121.223 -0.108 0.000 2.156 67 L HA -0.173 4.167 4.340 0.000 0.000 0.208 67 L C 2.558 179.351 176.870 -0.127 0.000 1.095 67 L CA 1.140 55.916 54.840 -0.107 0.000 0.770 67 L CB -0.573 41.425 42.059 -0.103 0.000 0.914 67 L HN 0.311 nan 8.230 nan 0.000 0.439 68 E N 0.642 120.777 120.200 -0.107 0.000 2.077 68 E HA -0.233 4.117 4.350 0.000 0.000 0.193 68 E C 1.814 178.394 176.600 -0.033 0.000 0.989 68 E CA 1.418 57.768 56.400 -0.084 0.000 0.800 68 E CB 0.133 29.843 29.700 0.017 0.000 0.746 68 E HN 0.448 nan 8.360 nan 0.000 0.452 69 N N -0.108 118.561 118.700 -0.051 0.000 2.216 69 N HA -0.076 4.664 4.740 0.000 0.000 0.183 69 N C 1.776 177.253 175.510 -0.055 0.000 1.017 69 N CA 1.615 54.636 53.050 -0.047 0.000 0.861 69 N CB -0.537 37.915 38.487 -0.058 0.000 0.986 69 N HN 0.170 nan 8.380 nan 0.000 0.428 70 T N 1.021 115.530 114.554 -0.075 0.000 2.746 70 T HA -0.104 4.246 4.350 0.000 0.000 0.267 70 T C 1.948 176.589 174.700 -0.098 0.000 1.039 70 T CA 0.819 62.873 62.100 -0.076 0.000 1.142 70 T CB 0.034 68.857 68.868 -0.075 0.000 0.866 70 T HN 0.242 nan 8.240 nan 0.000 0.444 71 R N 0.184 120.592 120.500 -0.154 0.000 2.105 71 R HA -0.118 4.222 4.340 0.000 0.000 0.239 71 R C 1.927 178.063 176.300 -0.273 0.000 1.135 71 R CA 1.309 57.265 56.100 -0.240 0.000 0.967 71 R CB -0.164 29.927 30.300 -0.349 0.000 0.861 71 R HN 0.513 nan 8.270 nan 0.000 0.442 72 H N 0.206 119.219 119.070 -0.095 0.000 2.539 72 H HA 0.111 4.667 4.556 -0.000 0.000 0.267 72 H C 0.206 175.477 175.328 -0.094 0.000 0.982 72 H CA 0.387 56.377 56.048 -0.097 0.000 1.146 72 H CB 0.438 30.122 29.762 -0.130 0.000 1.382 72 H HN 0.123 nan 8.280 nan 0.000 0.577 73 K N 0.919 121.313 120.400 -0.009 0.000 3.117 73 K HA -0.172 4.148 4.320 0.000 0.000 0.269 73 K C -0.087 176.493 176.600 -0.033 0.000 1.098 73 K CA 0.321 56.592 56.287 -0.026 0.000 0.785 73 K CB -0.962 31.525 32.500 -0.021 0.000 1.242 73 K HN 0.387 nan 8.250 nan 0.000 0.491 74 R N 1.170 121.637 120.500 -0.055 0.000 2.560 74 R HA 0.166 4.506 4.340 0.000 0.000 0.270 74 R C 0.411 176.680 176.300 -0.051 0.000 1.074 74 R CA -0.828 55.212 56.100 -0.098 0.000 1.140 74 R CB 0.429 30.585 30.300 -0.240 0.000 1.073 74 R HN -0.067 nan 8.270 nan 0.000 0.527 75 K N 2.389 122.774 120.400 -0.025 0.000 2.430 75 K HA 0.024 4.344 4.320 0.000 0.000 0.280 75 K C -0.676 175.927 176.600 0.005 0.000 1.063 75 K CA 0.554 56.839 56.287 -0.002 0.000 1.071 75 K CB 0.187 32.696 32.500 0.014 0.000 0.899 75 K HN 0.347 nan 8.250 nan 0.000 0.473 76 I N 4.229 124.794 120.570 -0.008 0.000 2.404 76 I HA 0.339 4.509 4.170 0.000 0.000 0.293 76 I C -0.271 175.839 176.117 -0.012 0.000 0.992 76 I CA -0.808 60.487 61.300 -0.010 0.000 1.149 76 I CB 1.366 39.355 38.000 -0.018 0.000 1.315 76 I HN 0.562 nan 8.210 nan 0.000 0.446 77 K N 4.474 124.865 120.400 -0.015 0.000 2.443 77 K HA 0.726 5.046 4.320 0.000 0.000 0.252 77 K C -0.740 175.835 176.600 -0.042 0.000 0.933 77 K CA -0.428 55.841 56.287 -0.030 0.000 0.792 77 K CB 2.005 34.481 32.500 -0.040 0.000 1.185 77 K HN 0.702 nan 8.250 nan 0.000 0.425 78 A N 2.320 125.111 122.820 -0.047 0.000 2.488 78 A HA 0.476 4.796 4.320 0.000 0.000 0.249 78 A C 1.138 178.602 177.584 -0.200 0.000 1.083 78 A CA 0.947 52.947 52.037 -0.061 0.000 0.768 78 A CB -0.669 18.309 19.000 -0.037 0.000 1.017 78 A HN 1.347 nan 8.150 nan 0.000 0.496 79 G N 0.628 109.159 108.800 -0.449 0.000 2.175 79 G HA2 -0.051 3.909 3.960 0.000 0.000 0.244 79 G HA3 -0.051 3.909 3.960 0.000 0.000 0.244 79 G C 0.016 174.350 174.900 -0.943 0.000 0.982 79 G CA 0.136 44.693 45.100 -0.905 0.000 0.641 79 G HN 1.805 nan 8.290 nan 0.000 0.527 80 V N -0.684 118.941 119.914 -0.482 0.000 2.932 80 V HA 0.812 4.932 4.120 0.000 0.000 0.307 80 V C -0.657 175.475 176.094 0.062 0.000 1.147 80 V CA -0.585 61.620 62.300 -0.159 0.000 0.951 80 V CB 2.088 33.838 31.823 -0.122 0.000 1.031 80 V HN 0.873 nan 8.190 nan 0.000 0.426 81 V N 2.874 122.841 119.914 0.089 0.000 2.623 81 V HA 0.704 4.824 4.120 0.000 0.000 0.304 81 V C -0.294 175.725 176.094 -0.125 0.000 1.054 81 V CA 0.124 62.407 62.300 -0.028 0.000 0.882 81 V CB 2.505 34.273 31.823 -0.092 0.000 1.002 81 V HN 1.016 nan 8.190 nan 0.000 0.424 82 S N 6.020 121.613 115.700 -0.177 0.000 2.565 82 S HA 0.669 5.139 4.470 0.000 0.000 0.290 82 S C -0.802 173.562 174.600 -0.393 0.000 1.150 82 S CA -0.271 57.788 58.200 -0.235 0.000 1.058 82 S CB 1.385 64.381 63.200 -0.340 0.000 1.032 82 S HN 0.564 nan 8.310 nan 0.000 0.510 83 F N 2.553 122.258 119.950 -0.409 0.000 2.303 83 F HA 0.236 4.763 4.527 0.000 0.000 0.368 83 F C 0.909 176.282 175.800 -0.712 0.000 1.105 83 F CA -0.491 57.176 58.000 -0.555 0.000 1.153 83 F CB 0.482 39.106 39.000 -0.627 0.000 1.362 83 F HN 0.543 nan 8.300 nan 0.000 0.511 84 H N 5.493 124.368 119.070 -0.325 0.000 2.969 84 H HA 0.070 4.626 4.556 -0.000 0.000 0.269 84 H C 0.452 175.654 175.328 -0.210 0.000 1.223 84 H CA 0.105 56.029 56.048 -0.208 0.000 1.400 84 H CB 0.396 30.074 29.762 -0.139 0.000 1.500 84 H HN 0.590 nan 8.280 nan 0.000 0.486 85 F N 1.219 121.284 119.950 0.191 0.000 2.149 85 F HA -0.078 4.449 4.527 0.000 0.000 0.294 85 F C 1.507 177.441 175.800 0.223 0.000 1.095 85 F CA 0.314 58.435 58.000 0.202 0.000 1.276 85 F CB 0.023 39.131 39.000 0.181 0.000 1.023 85 F HN 0.180 nan 8.300 nan 0.000 0.480 86 V N 2.488 122.624 119.914 0.369 0.000 2.508 86 V HA 0.083 4.203 4.120 0.000 0.000 0.281 86 V C 0.288 176.480 176.094 0.163 0.000 1.041 86 V CA -0.414 62.061 62.300 0.292 0.000 1.016 86 V CB 0.576 32.542 31.823 0.239 0.000 0.984 86 V HN 0.131 nan 8.190 nan 0.000 0.478 87 R N 6.625 127.166 120.500 0.068 0.000 2.235 87 R HA 0.238 4.578 4.340 0.000 0.000 0.338 87 R C -1.872 174.376 176.300 -0.088 0.000 1.087 87 R CA -1.578 54.432 56.100 -0.148 0.000 0.948 87 R CB 0.803 30.824 30.300 -0.465 0.000 1.099 87 R HN 0.498 nan 8.270 nan 0.000 0.483 88 P HA -0.125 nan 4.420 nan 0.000 0.222 88 P C 0.133 177.392 177.300 -0.069 0.000 1.147 88 P CA 1.015 64.082 63.100 -0.054 0.000 0.790 88 P CB 0.396 32.052 31.700 -0.073 0.000 0.780 89 E N -1.773 118.347 120.200 -0.133 0.000 2.478 89 E HA 0.046 4.396 4.350 0.000 0.000 0.194 89 E C 0.585 177.155 176.600 -0.049 0.000 1.045 89 E CA 0.269 56.615 56.400 -0.090 0.000 0.868 89 E CB -0.575 29.052 29.700 -0.122 0.000 0.885 89 E HN 0.170 nan 8.360 nan 0.000 0.505 90 M N 1.476 121.048 119.600 -0.047 0.000 2.249 90 M HA 0.105 4.585 4.480 0.000 0.000 0.340 90 M C 0.078 176.398 176.300 0.035 0.000 1.166 90 M CA 0.493 55.799 55.300 0.010 0.000 1.115 90 M CB 0.114 32.761 32.600 0.079 0.000 1.606 90 M HN -0.212 nan 8.290 nan 0.000 0.448 91 K N 1.463 121.888 120.400 0.042 0.000 2.378 91 K HA 0.579 4.899 4.320 0.000 0.000 0.252 91 K C -0.015 176.618 176.600 0.054 0.000 0.931 91 K CA -0.513 55.802 56.287 0.046 0.000 0.794 91 K CB 2.176 34.703 32.500 0.046 0.000 1.181 91 K HN 0.873 nan 8.250 nan 0.000 0.425 92 G N 0.389 109.221 108.800 0.053 0.000 2.444 92 G HA2 0.304 4.264 3.960 0.000 0.000 0.268 92 G HA3 0.304 4.264 3.960 0.000 0.000 0.268 92 G C 0.559 175.498 174.900 0.065 0.000 1.203 92 G CA -0.457 44.678 45.100 0.058 0.000 0.835 92 G HN 0.348 nan 8.290 nan 0.000 0.543 93 V N 1.143 121.110 119.914 0.088 0.000 2.806 93 V HA 0.211 4.331 4.120 0.000 0.000 0.239 93 V C 1.365 177.484 176.094 0.042 0.000 1.113 93 V CA 1.092 63.438 62.300 0.077 0.000 1.137 93 V CB -0.012 31.881 31.823 0.118 0.000 0.865 93 V HN 0.619 nan 8.190 nan 0.000 0.482 94 N N -0.461 118.265 118.700 0.042 0.000 2.170 94 N HA 0.319 5.059 4.740 0.000 0.000 0.222 94 N C -0.453 175.067 175.510 0.016 0.000 1.218 94 N CA 0.606 53.663 53.050 0.012 0.000 0.889 94 N CB 1.819 40.294 38.487 -0.019 0.000 1.083 94 N HN 0.558 nan 8.380 nan 0.000 0.520 95 V N -2.982 116.950 119.914 0.030 0.000 3.160 95 V HA 0.654 4.774 4.120 0.000 0.000 0.310 95 V C 0.348 176.458 176.094 0.027 0.000 1.181 95 V CA -1.010 61.303 62.300 0.022 0.000 1.047 95 V CB 1.044 32.877 31.823 0.017 0.000 1.068 95 V HN 0.085 nan 8.190 nan 0.000 0.441 96 T N -1.456 113.112 114.554 0.024 0.000 2.860 96 T HA 0.214 4.564 4.350 0.000 0.000 0.299 96 T C 0.566 175.288 174.700 0.035 0.000 1.045 96 T CA 0.491 62.608 62.100 0.028 0.000 1.071 96 T CB 0.612 69.495 68.868 0.025 0.000 0.985 96 T HN 0.767 nan 8.240 nan 0.000 0.537 97 D N 0.516 120.939 120.400 0.038 0.000 2.123 97 D HA -0.069 4.571 4.640 0.000 0.000 0.196 97 D C 2.085 178.417 176.300 0.053 0.000 0.992 97 D CA 0.956 54.983 54.000 0.045 0.000 0.833 97 D CB -0.325 40.498 40.800 0.039 0.000 0.954 97 D HN 0.501 nan 8.370 nan 0.000 0.455 98 L N 0.240 121.492 121.223 0.048 0.000 2.042 98 L HA -0.178 4.162 4.340 0.000 0.000 0.210 98 L C 2.448 179.355 176.870 0.062 0.000 1.076 98 L CA 0.742 55.615 54.840 0.056 0.000 0.749 98 L CB -0.269 41.818 42.059 0.047 0.000 0.893 98 L HN -0.011 nan 8.230 nan 0.000 0.432 99 V N -0.857 119.086 119.914 0.047 0.000 2.358 99 V HA -0.285 3.835 4.120 0.000 0.000 0.246 99 V C 2.366 178.486 176.094 0.043 0.000 1.047 99 V CA 1.608 63.930 62.300 0.037 0.000 1.035 99 V CB -0.378 31.456 31.823 0.018 0.000 0.658 99 V HN 0.424 nan 8.190 nan 0.000 0.452 100 Q N -0.081 119.752 119.800 0.054 0.000 2.167 100 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 100 Q C 2.172 178.299 176.000 0.211 0.000 0.970 100 Q CA 1.673 57.522 55.803 0.078 0.000 0.855 100 Q CB -0.194 28.586 28.738 0.070 0.000 0.911 100 Q HN 0.741 nan 8.270 nan 0.000 0.438 101 Q N -0.943 118.966 119.800 0.181 0.000 2.089 101 Q HA 0.012 4.352 4.340 0.000 0.000 0.195 101 Q C 1.992 178.160 176.000 0.281 0.000 0.963 101 Q CA 1.008 56.946 55.803 0.225 0.000 0.834 101 Q CB -0.018 28.793 28.738 0.123 0.000 0.906 101 Q HN 0.243 nan 8.270 nan 0.000 0.452 102 R N 0.265 120.878 120.500 0.187 0.000 2.189 102 R HA 0.002 4.343 4.340 0.000 0.000 0.223 102 R C 2.034 178.436 176.300 0.170 0.000 1.092 102 R CA 0.821 57.023 56.100 0.170 0.000 0.989 102 R CB -0.205 30.161 30.300 0.109 0.000 0.876 102 R HN 0.254 nan 8.270 nan 0.000 0.457 103 M N -0.148 119.531 119.600 0.132 0.000 2.267 103 M HA -0.139 4.341 4.480 0.000 0.000 0.263 103 M C 0.716 177.032 176.300 0.027 0.000 1.063 103 M CA 1.654 56.956 55.300 0.004 0.000 1.090 103 M CB 0.122 32.607 32.600 -0.191 0.000 1.392 103 M HN 0.078 nan 8.290 nan 0.000 0.422 104 F N -0.107 119.983 119.950 0.233 0.000 2.797 104 F HA 0.260 4.787 4.527 0.000 0.000 0.302 104 F C 1.403 177.349 175.800 0.244 0.000 1.130 104 F CA -0.331 57.841 58.000 0.287 0.000 1.387 104 F CB -0.602 38.563 39.000 0.276 0.000 1.107 104 F HN -0.021 nan 8.300 nan 0.000 0.577 105 A N 0.891 123.909 122.820 0.329 0.000 2.520 105 A HA 0.146 4.466 4.320 0.000 0.000 0.235 105 A C -0.042 177.615 177.584 0.121 0.000 1.065 105 A CA -0.357 51.829 52.037 0.249 0.000 0.764 105 A CB 0.001 19.102 19.000 0.168 0.000 1.002 105 A HN 0.238 nan 8.150 nan 0.000 0.502 106 L N 3.317 124.521 121.223 -0.032 0.000 2.404 106 L HA 0.461 4.801 4.340 0.000 0.000 0.277 106 L C 0.866 177.662 176.870 -0.123 0.000 1.184 106 L CA 0.393 55.083 54.840 -0.250 0.000 1.013 106 L CB -0.412 41.135 42.059 -0.852 0.000 1.318 106 L HN 0.684 nan 8.230 nan 0.000 0.435 107 G N 1.981 110.735 108.800 -0.076 0.000 2.483 107 G HA2 0.357 4.317 3.960 0.000 0.000 0.248 107 G HA3 0.357 4.317 3.960 0.000 0.000 0.248 107 G C 0.683 175.527 174.900 -0.093 0.000 1.248 107 G CA 0.289 45.354 45.100 -0.058 0.000 0.838 107 G HN 0.709 nan 8.290 nan 0.000 0.566 108 T N -1.490 113.026 114.554 -0.063 0.000 3.040 108 T HA 0.161 4.511 4.350 0.000 0.000 0.266 108 T C 0.701 175.370 174.700 -0.052 0.000 1.005 108 T CA -0.219 61.839 62.100 -0.070 0.000 0.906 108 T CB 0.140 69.010 68.868 0.004 0.000 1.082 108 T HN 0.239 nan 8.240 nan 0.000 0.531 109 V N 2.493 122.388 119.914 -0.033 0.000 2.557 109 V HA 0.411 4.531 4.120 0.000 0.000 0.301 109 V C 1.746 177.844 176.094 0.007 0.000 1.026 109 V CA 1.614 63.908 62.300 -0.011 0.000 1.137 109 V CB -0.176 31.645 31.823 -0.003 0.000 0.917 109 V HN 0.923 nan 8.190 nan 0.000 0.484 110 G N 4.015 112.825 108.800 0.016 0.000 2.195 110 G HA2 -0.206 3.754 3.960 0.000 0.000 0.246 110 G HA3 -0.206 3.754 3.960 0.000 0.000 0.246 110 G C 0.123 175.051 174.900 0.047 0.000 0.984 110 G CA 0.065 45.190 45.100 0.042 0.000 0.633 110 G HN 0.542 nan 8.290 nan 0.000 0.525 111 L N 0.466 121.691 121.223 0.004 0.000 2.439 111 L HA 0.473 4.813 4.340 0.000 0.000 0.261 111 L C 1.751 178.621 176.870 -0.001 0.000 1.153 111 L CA 0.453 55.281 54.840 -0.020 0.000 0.808 111 L CB 1.230 43.221 42.059 -0.112 0.000 1.126 111 L HN 0.158 nan 8.230 nan 0.000 0.460 112 T N -1.393 113.166 114.554 0.009 0.000 3.018 112 T HA 0.058 4.408 4.350 0.000 0.000 0.246 112 T C 0.277 174.972 174.700 -0.008 0.000 1.026 112 T CA 0.532 62.639 62.100 0.011 0.000 1.081 112 T CB 0.330 69.215 68.868 0.029 0.000 0.970 112 T HN 0.790 nan 8.240 nan 0.000 0.475 113 T N -0.963 113.577 114.554 -0.024 0.000 3.041 113 T HA 0.548 4.898 4.350 0.000 0.000 0.321 113 T C -1.468 173.180 174.700 -0.086 0.000 1.184 113 T CA -0.841 61.233 62.100 -0.043 0.000 1.050 113 T CB 1.388 70.240 68.868 -0.026 0.000 1.159 113 T HN 0.028 nan 8.240 nan 0.000 0.469 114 C N 2.914 122.151 119.300 -0.106 0.000 2.383 114 C HA 0.767 5.227 4.460 0.000 0.000 0.330 114 C C -0.433 174.461 174.990 -0.159 0.000 1.168 114 C CA -0.093 58.826 59.018 -0.166 0.000 1.374 114 C CB -0.135 27.481 27.740 -0.205 0.000 2.014 114 C HN 1.079 nan 8.230 nan 0.000 0.439 115 E N 3.248 123.367 120.200 -0.135 0.000 2.343 115 E HA 0.622 4.972 4.350 0.000 0.000 0.270 115 E C -1.195 175.349 176.600 -0.092 0.000 0.895 115 E CA -0.580 55.755 56.400 -0.108 0.000 0.767 115 E CB 1.816 31.475 29.700 -0.068 0.000 1.248 115 E HN 0.655 nan 8.360 nan 0.000 0.440 116 I N 3.344 123.871 120.570 -0.072 0.000 2.595 116 I HA 0.247 4.417 4.170 0.000 0.000 0.275 116 I C -0.649 175.541 176.117 0.122 0.000 1.092 116 I CA -0.427 60.861 61.300 -0.020 0.000 1.145 116 I CB 0.979 38.872 38.000 -0.178 0.000 1.276 116 I HN 0.201 nan 8.210 nan 0.000 0.497 117 K N 5.793 126.252 120.400 0.099 0.000 2.118 117 K HA 0.759 5.080 4.320 0.000 0.000 0.264 117 K C -0.796 175.936 176.600 0.221 0.000 1.000 117 K CA -0.257 56.057 56.287 0.046 0.000 0.929 117 K CB 1.232 33.720 32.500 -0.020 0.000 1.021 117 K HN 0.408 nan 8.250 nan 0.000 0.463 118 F N -2.038 117.921 119.950 0.014 0.000 2.770 118 F HA 0.374 4.901 4.527 0.000 0.000 0.313 118 F C -1.866 173.941 175.800 0.012 0.000 1.154 118 F CA -1.369 56.645 58.000 0.024 0.000 0.923 118 F CB 1.156 40.176 39.000 0.033 0.000 1.301 118 F HN 0.258 nan 8.300 nan 0.000 0.449 119 D N 2.476 122.994 120.400 0.196 0.000 2.362 119 D HA 0.506 5.146 4.640 0.000 0.000 0.247 119 D C -0.382 176.028 176.300 0.183 0.000 1.050 119 D CA -0.104 53.949 54.000 0.088 0.000 0.839 119 D CB 2.831 43.659 40.800 0.048 0.000 1.283 119 D HN 0.592 nan 8.370 nan 0.000 0.477 120 I N 1.253 121.903 120.570 0.134 0.000 2.325 120 I HA 0.082 4.252 4.170 0.000 0.000 0.291 120 I C 0.710 176.868 176.117 0.068 0.000 1.019 120 I CA -0.675 60.706 61.300 0.135 0.000 1.302 120 I CB 0.818 38.900 38.000 0.138 0.000 1.401 120 I HN 0.204 nan 8.210 nan 0.000 0.485 121 D N 4.623 125.055 120.400 0.054 0.000 2.419 121 D HA -0.097 4.543 4.640 0.000 0.000 0.236 121 D C 1.180 177.495 176.300 0.026 0.000 1.165 121 D CA 0.461 54.480 54.000 0.032 0.000 0.882 121 D CB 0.959 41.772 40.800 0.021 0.000 1.201 121 D HN 0.575 nan 8.370 nan 0.000 0.443 122 E N 1.542 121.753 120.200 0.018 0.000 2.204 122 E HA -0.159 4.191 4.350 0.000 0.000 0.194 122 E C 1.522 178.130 176.600 0.014 0.000 0.989 122 E CA 0.775 57.184 56.400 0.014 0.000 0.824 122 E CB -0.022 29.684 29.700 0.009 0.000 0.756 122 E HN 0.564 nan 8.360 nan 0.000 0.477 123 A N 0.816 123.644 122.820 0.013 0.000 2.206 123 A HA 0.237 4.557 4.320 0.000 0.000 0.211 123 A C 1.120 178.713 177.584 0.015 0.000 1.158 123 A CA 0.552 52.596 52.037 0.012 0.000 0.761 123 A CB -0.242 18.764 19.000 0.009 0.000 0.801 123 A HN 0.254 nan 8.150 nan 0.000 0.473 124 A N 0.008 122.840 122.820 0.019 0.000 2.573 124 A HA 0.396 4.716 4.320 0.000 0.000 0.250 124 A C 1.603 179.202 177.584 0.025 0.000 1.049 124 A CA 0.532 52.584 52.037 0.025 0.000 0.767 124 A CB -0.235 18.786 19.000 0.034 0.000 0.965 124 A HN 1.181 nan 8.150 nan 0.000 0.514 125 A N 3.107 125.942 122.820 0.025 0.000 1.842 125 A HA 0.265 4.585 4.320 0.000 0.000 0.217 125 A C 1.510 179.108 177.584 0.025 0.000 1.206 125 A CA 1.822 53.873 52.037 0.023 0.000 0.630 125 A CB -0.549 18.465 19.000 0.024 0.000 0.839 125 A HN 2.107 nan 8.150 nan 0.000 0.447 126 G N -0.632 108.187 108.800 0.031 0.000 4.101 126 G HA2 0.476 4.436 3.960 0.000 0.000 0.262 126 G HA3 0.476 4.436 3.960 0.000 0.000 0.262 126 G C -2.971 171.954 174.900 0.042 0.000 1.181 126 G CA -0.422 44.697 45.100 0.032 0.000 0.640 126 G HN 0.270 nan 8.290 nan 0.000 0.467 127 P HA 0.046 nan 4.420 nan 0.000 0.261 127 P C -0.604 176.737 177.300 0.068 0.000 1.165 127 P CA 0.736 63.877 63.100 0.068 0.000 0.759 127 P CB 1.042 32.789 31.700 0.078 0.000 0.772 128 K N 3.142 123.588 120.400 0.077 0.000 2.601 128 K HA 0.514 4.834 4.320 0.000 0.000 0.249 128 K C -0.947 175.700 176.600 0.079 0.000 0.966 128 K CA -0.467 55.859 56.287 0.065 0.000 0.827 128 K CB 1.161 33.685 32.500 0.041 0.000 1.178 128 K HN 0.368 nan 8.250 nan 0.000 0.437 129 L N 1.923 123.197 121.223 0.085 0.000 2.408 129 L HA 0.606 4.946 4.340 0.000 0.000 0.268 129 L C -0.518 176.394 176.870 0.071 0.000 0.986 129 L CA -0.663 54.230 54.840 0.087 0.000 0.820 129 L CB 2.182 44.307 42.059 0.110 0.000 1.303 129 L HN 0.643 nan 8.230 nan 0.000 0.411 130 S N 1.184 116.914 115.700 0.050 0.000 2.588 130 S HA 0.984 5.454 4.470 0.000 0.000 0.275 130 S C -0.955 173.664 174.600 0.031 0.000 1.130 130 S CA -0.694 57.529 58.200 0.038 0.000 0.855 130 S CB 2.363 65.577 63.200 0.022 0.000 1.116 130 S HN 0.842 nan 8.310 nan 0.000 0.472 131 A N 1.105 123.941 122.820 0.027 0.000 2.475 131 A HA 0.858 5.178 4.320 0.000 0.000 0.301 131 A C -1.150 176.445 177.584 0.018 0.000 1.059 131 A CA -0.803 51.245 52.037 0.019 0.000 0.710 131 A CB 0.994 20.000 19.000 0.010 0.000 1.288 131 A HN 0.861 nan 8.150 nan 0.000 0.408 132 I N 1.047 121.622 120.570 0.009 0.000 2.569 132 I HA 0.623 4.793 4.170 0.000 0.000 0.296 132 I C 0.251 176.374 176.117 0.010 0.000 1.028 132 I CA -0.591 60.712 61.300 0.006 0.000 1.082 132 I CB 2.219 40.204 38.000 -0.025 0.000 1.264 132 I HN 0.773 nan 8.210 nan 0.000 0.429 133 A N 5.640 128.489 122.820 0.048 0.000 2.331 133 A HA 0.600 4.920 4.320 0.000 0.000 0.320 133 A C -0.833 176.766 177.584 0.025 0.000 1.138 133 A CA -0.545 51.556 52.037 0.107 0.000 0.790 133 A CB 0.919 20.090 19.000 0.285 0.000 1.206 133 A HN 0.712 nan 8.150 nan 0.000 0.470 134 Q N 2.306 122.090 119.800 -0.027 0.000 2.465 134 Q HA 0.300 4.640 4.340 0.000 0.000 0.237 134 Q C -0.658 175.380 176.000 0.065 0.000 1.051 134 Q CA -0.100 55.649 55.803 -0.090 0.000 0.874 134 Q CB 1.116 29.691 28.738 -0.272 0.000 1.207 134 Q HN 0.672 nan 8.270 nan 0.000 0.508 135 K N 0.628 121.070 120.400 0.072 0.000 2.211 135 K HA 0.679 4.999 4.320 0.000 0.000 0.237 135 K C -0.101 176.502 176.600 0.004 0.000 1.002 135 K CA -0.688 55.567 56.287 -0.055 0.000 0.885 135 K CB 1.528 33.882 32.500 -0.244 0.000 1.136 135 K HN 0.547 nan 8.250 nan 0.000 0.448 136 S N -1.413 114.255 115.700 -0.055 0.000 2.705 136 S HA 0.289 4.759 4.470 0.000 0.000 0.280 136 S C -0.558 174.009 174.600 -0.055 0.000 1.174 136 S CA -1.025 57.163 58.200 -0.020 0.000 0.823 136 S CB 1.055 64.266 63.200 0.018 0.000 1.162 136 S HN 0.333 nan 8.310 nan 0.000 0.487 137 V N 1.585 121.480 119.914 -0.032 0.000 2.843 137 V HA 0.369 4.489 4.120 0.000 0.000 0.305 137 V C 1.295 177.362 176.094 -0.045 0.000 1.120 137 V CA 1.115 63.393 62.300 -0.036 0.000 1.254 137 V CB 0.043 31.855 31.823 -0.019 0.000 0.901 137 V HN 1.235 nan 8.190 nan 0.000 0.503 138 G N 4.682 113.451 108.800 -0.051 0.000 2.432 138 G HA2 0.475 4.435 3.960 0.000 0.000 0.239 138 G HA3 0.475 4.435 3.960 0.000 0.000 0.239 138 G C 0.001 174.885 174.900 -0.026 0.000 1.291 138 G CA 0.524 45.594 45.100 -0.050 0.000 0.863 138 G HN 1.351 nan 8.290 nan 0.000 0.560 139 T N -1.539 113.001 114.554 -0.023 0.000 2.843 139 T HA 0.721 5.072 4.350 0.000 0.000 0.302 139 T C 0.067 174.766 174.700 -0.002 0.000 1.232 139 T CA -0.120 61.977 62.100 -0.004 0.000 1.009 139 T CB 1.465 70.337 68.868 0.006 0.000 1.254 139 T HN 1.371 nan 8.240 nan 0.000 0.504 140 A N 1.495 124.326 122.820 0.020 0.000 2.386 140 A HA 0.598 4.918 4.320 0.000 0.000 0.246 140 A C -1.290 176.309 177.584 0.025 0.000 1.089 140 A CA -1.285 50.773 52.037 0.035 0.000 0.790 140 A CB -0.678 18.365 19.000 0.072 0.000 1.042 140 A HN 0.696 nan 8.150 nan 0.000 0.497 141 P HA -0.131 nan 4.420 nan 0.000 0.215 141 P C 0.954 178.297 177.300 0.072 0.000 1.157 141 P CA 1.699 64.769 63.100 -0.050 0.000 0.874 141 P CB -0.086 31.517 31.700 -0.161 0.000 0.790 142 S N -3.430 112.365 115.700 0.159 0.000 3.416 142 S HA -0.252 4.218 4.470 0.000 0.000 0.627 142 S C 0.031 174.744 174.600 0.188 0.000 2.746 142 S CA 0.596 58.900 58.200 0.173 0.000 3.896 142 S CB -1.878 61.401 63.200 0.131 0.000 0.264 142 S HN 0.310 nan 8.310 nan 0.000 1.229 143 W N 2.881 124.156 121.300 -0.041 0.000 2.489 143 W HA 0.424 5.084 4.660 -0.000 0.000 0.327 143 W C -1.038 175.454 176.519 -0.046 0.000 1.436 143 W CA 0.082 57.356 57.345 -0.119 0.000 1.315 143 W CB -0.169 29.092 29.460 -0.331 0.000 1.373 143 W HN 0.363 nan 8.180 nan 0.000 0.557 144 L N 4.516 125.591 121.223 -0.246 0.000 2.350 144 L HA 0.396 4.736 4.340 0.000 0.000 0.260 144 L C 0.289 177.204 176.870 0.074 0.000 1.015 144 L CA -0.788 54.082 54.840 0.050 0.000 0.821 144 L CB 2.133 44.264 42.059 0.120 0.000 1.370 144 L HN 0.104 nan 8.230 nan 0.000 0.416 145 T N 2.553 117.292 114.554 0.308 0.000 2.771 145 T HA 0.548 4.898 4.350 0.000 0.000 0.291 145 T C 0.027 174.878 174.700 0.251 0.000 0.954 145 T CA -0.089 62.179 62.100 0.280 0.000 1.045 145 T CB 0.217 69.241 68.868 0.261 0.000 0.917 145 T HN 0.345 nan 8.240 nan 0.000 0.484 146 M N 3.415 123.176 119.600 0.267 0.000 2.065 146 M HA 0.330 4.810 4.480 0.000 0.000 0.332 146 M C 0.241 176.701 176.300 0.267 0.000 0.988 146 M CA -0.418 55.045 55.300 0.271 0.000 0.944 146 M CB 0.992 33.790 32.600 0.331 0.000 1.357 146 M HN 0.293 nan 8.290 nan 0.000 0.388 147 R N 2.730 123.306 120.500 0.127 0.000 2.296 147 R HA 0.282 4.622 4.340 0.000 0.000 0.323 147 R C -0.693 175.598 176.300 -0.016 0.000 1.067 147 R CA -0.028 56.085 56.100 0.020 0.000 0.946 147 R CB 0.510 30.684 30.300 -0.210 0.000 0.991 147 R HN 0.488 nan 8.270 nan 0.000 0.448 148 R N 2.726 123.276 120.500 0.082 0.000 2.664 148 R HA 0.327 4.667 4.340 0.000 0.000 0.286 148 R C -0.601 175.519 176.300 -0.300 0.000 0.967 148 R CA -1.211 54.843 56.100 -0.077 0.000 0.933 148 R CB 1.276 31.686 30.300 0.182 0.000 1.146 148 R HN 0.552 nan 8.270 nan 0.000 0.468 149 N N 1.270 119.634 118.700 -0.561 0.000 2.399 149 N HA 0.505 5.245 4.740 0.000 0.000 0.295 149 N C -1.442 173.574 175.510 -0.824 0.000 1.048 149 N CA -0.150 52.596 53.050 -0.507 0.000 0.886 149 N CB 0.693 39.034 38.487 -0.243 0.000 1.185 149 N HN 0.257 nan 8.380 nan 0.000 0.487 150 F N 1.830 121.697 119.950 -0.138 0.000 2.591 150 F HA 0.499 5.026 4.527 -0.000 0.000 0.309 150 F C -0.813 174.838 175.800 -0.248 0.000 1.098 150 F CA -0.679 57.294 58.000 -0.045 0.000 0.937 150 F CB 1.269 40.285 39.000 0.028 0.000 1.250 150 F HN 0.221 nan 8.300 nan 0.000 0.447 151 F N 1.988 122.069 119.950 0.218 0.000 2.507 151 F HA 0.689 5.216 4.527 -0.000 0.000 0.325 151 F C -0.215 175.655 175.800 0.117 0.000 1.116 151 F CA -0.796 57.283 58.000 0.132 0.000 0.930 151 F CB 2.288 41.338 39.000 0.082 0.000 1.146 151 F HN 0.307 nan 8.300 nan 0.000 0.447 152 K N 1.771 122.313 120.400 0.237 0.000 2.508 152 K HA 0.450 4.770 4.320 0.000 0.000 0.260 152 K C -1.538 175.137 176.600 0.125 0.000 0.949 152 K CA -0.807 55.572 56.287 0.154 0.000 0.834 152 K CB 1.962 34.522 32.500 0.101 0.000 1.365 152 K HN 0.545 nan 8.250 nan 0.000 0.437 153 Q N 2.941 122.796 119.800 0.092 0.000 2.256 153 Q HA 0.457 4.797 4.340 0.000 0.000 0.254 153 Q C -1.316 174.714 176.000 0.050 0.000 0.916 153 Q CA -0.323 55.523 55.803 0.071 0.000 0.932 153 Q CB 0.919 29.691 28.738 0.057 0.000 1.207 153 Q HN 0.601 nan 8.270 nan 0.000 0.426 154 L N 4.302 125.552 121.223 0.044 0.000 2.317 154 L HA 0.541 4.881 4.340 0.000 0.000 0.281 154 L C -0.250 176.633 176.870 0.023 0.000 1.024 154 L CA -0.999 53.858 54.840 0.028 0.000 0.810 154 L CB 1.416 43.490 42.059 0.025 0.000 1.240 154 L HN 0.815 nan 8.230 nan 0.000 0.427 155 N N 1.283 119.992 118.700 0.015 0.000 2.518 155 N HA 0.221 4.961 4.740 0.000 0.000 0.284 155 N C -0.871 174.644 175.510 0.008 0.000 1.230 155 N CA -0.778 52.279 53.050 0.012 0.000 0.941 155 N CB 0.779 39.272 38.487 0.010 0.000 1.219 155 N HN 0.397 nan 8.380 nan 0.000 0.560 156 N N -0.943 117.762 118.700 0.007 0.000 2.462 156 N HA 0.478 5.218 4.740 0.000 0.000 0.242 156 N C 0.141 175.652 175.510 0.003 0.000 1.010 156 N CA 0.175 53.228 53.050 0.006 0.000 0.939 156 N CB 0.196 38.687 38.487 0.007 0.000 1.127 156 N HN 0.817 nan 8.380 nan 0.000 0.509 157 G N 1.542 110.342 108.800 -0.001 0.000 2.174 157 G HA2 -0.004 3.956 3.960 0.000 0.000 0.070 157 G HA3 -0.004 3.956 3.960 0.000 0.000 0.070 157 G C -1.297 173.598 174.900 -0.008 0.000 1.120 157 G CA -0.401 44.697 45.100 -0.003 0.000 1.194 157 G HN 0.508 nan 8.290 nan 0.000 0.435 158 T N 1.497 116.046 114.554 -0.008 0.000 2.824 158 T HA 0.693 5.043 4.350 0.000 0.000 0.282 158 T C -0.777 173.917 174.700 -0.009 0.000 0.993 158 T CA -0.003 62.089 62.100 -0.013 0.000 0.967 158 T CB 1.693 70.553 68.868 -0.013 0.000 0.960 158 T HN 0.662 nan 8.240 nan 0.000 0.441 159 T N 3.302 117.848 114.554 -0.013 0.000 2.824 159 T HA 0.437 4.787 4.350 0.000 0.000 0.282 159 T C -0.554 174.142 174.700 -0.008 0.000 0.993 159 T CA -0.877 61.219 62.100 -0.006 0.000 0.967 159 T CB 1.561 70.429 68.868 -0.000 0.000 0.960 159 T HN 0.494 nan 8.240 nan 0.000 0.441 160 E N 2.355 122.553 120.200 -0.004 0.000 2.171 160 E HA 0.476 4.826 4.350 0.000 0.000 0.271 160 E C -0.765 175.835 176.600 -0.000 0.000 0.916 160 E CA -0.646 55.751 56.400 -0.005 0.000 0.774 160 E CB 1.933 31.627 29.700 -0.010 0.000 1.128 160 E HN 0.507 nan 8.360 nan 0.000 0.403 161 I N 2.381 122.952 120.570 0.002 0.000 2.405 161 I HA 0.268 4.438 4.170 0.000 0.000 0.280 161 I C 0.368 176.482 176.117 -0.006 0.000 1.027 161 I CA -0.044 61.256 61.300 0.000 0.000 1.161 161 I CB 1.430 39.432 38.000 0.003 0.000 1.300 161 I HN 0.597 nan 8.210 nan 0.000 0.463 162 A N 3.597 126.407 122.820 -0.016 0.000 2.508 162 A HA 0.146 4.466 4.320 0.000 0.000 0.257 162 A C 0.819 178.385 177.584 -0.031 0.000 1.226 162 A CA -0.159 51.864 52.037 -0.024 0.000 0.947 162 A CB -0.077 18.907 19.000 -0.026 0.000 1.079 162 A HN 0.690 nan 8.150 nan 0.000 0.531 163 D N 0.177 120.554 120.400 -0.038 0.000 2.460 163 D HA 0.165 4.805 4.640 0.000 0.000 0.229 163 D C 0.066 176.308 176.300 -0.095 0.000 1.170 163 D CA -0.228 53.746 54.000 -0.043 0.000 0.827 163 D CB -0.405 40.385 40.800 -0.017 0.000 0.973 163 D HN 0.340 nan 8.370 nan 0.000 0.496 164 L N 0.937 122.081 121.223 -0.132 0.000 2.367 164 L HA 0.256 4.596 4.340 0.000 0.000 0.275 164 L C -1.870 174.934 176.870 -0.110 0.000 1.129 164 L CA -1.695 52.998 54.840 -0.244 0.000 0.839 164 L CB 0.372 42.308 42.059 -0.205 0.000 1.133 164 L HN -0.235 nan 8.230 nan 0.000 0.453 165 P HA 0.027 nan 4.420 nan 0.000 0.264 165 P C -0.671 176.574 177.300 -0.093 0.000 1.183 165 P CA 0.252 63.334 63.100 -0.031 0.000 0.763 165 P CB 0.345 32.109 31.700 0.105 0.000 0.807 166 R N 3.344 123.747 120.500 -0.160 0.000 2.983 166 R HA 0.230 4.570 4.340 0.000 0.000 0.300 166 R C -2.199 173.950 176.300 -0.252 0.000 1.367 166 R CA -1.495 54.519 56.100 -0.143 0.000 1.564 166 R CB 0.543 30.810 30.300 -0.055 0.000 1.314 166 R HN 0.444 nan 8.270 nan 0.000 0.622 167 P HA -0.049 nan 4.420 nan 0.000 0.261 167 P C 0.298 177.503 177.300 -0.158 0.000 1.183 167 P CA 0.175 62.922 63.100 -0.588 0.000 0.761 167 P CB 0.760 31.554 31.700 -1.510 0.000 0.785 168 V N 3.474 123.373 119.914 -0.026 0.000 2.599 168 V HA 0.259 4.379 4.120 0.000 0.000 0.300 168 V C 1.826 178.030 176.094 0.183 0.000 1.034 168 V CA 1.652 63.993 62.300 0.069 0.000 1.115 168 V CB -0.176 31.670 31.823 0.038 0.000 0.934 168 V HN 1.049 nan 8.190 nan 0.000 0.485 169 G N 3.681 112.562 108.800 0.134 0.000 2.241 169 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 169 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 169 G C 0.057 175.005 174.900 0.081 0.000 0.998 169 G CA 0.176 45.334 45.100 0.097 0.000 0.621 169 G HN 0.608 nan 8.290 nan 0.000 0.519 170 Y N 0.776 121.076 120.300 0.000 0.000 2.289 170 Y HA 0.700 5.250 4.550 -0.000 0.000 0.332 170 Y C 1.527 177.469 175.900 0.070 0.000 1.324 170 Y CA -0.292 57.811 58.100 0.004 0.000 1.478 170 Y CB 0.582 38.988 38.460 -0.091 0.000 1.378 170 Y HN 0.141 nan 8.280 nan 0.000 0.558 171 R N 0.581 121.241 120.500 0.267 0.000 2.912 171 R HA 0.642 4.982 4.340 0.000 0.000 0.262 171 R C -1.667 174.734 176.300 0.168 0.000 1.057 171 R CA -1.079 55.139 56.100 0.197 0.000 0.981 171 R CB 1.964 32.416 30.300 0.252 0.000 1.201 171 R HN 0.539 nan 8.270 nan 0.000 0.484 172 I N 1.316 121.897 120.570 0.019 0.000 2.411 172 I HA 0.222 4.393 4.170 0.000 0.000 0.284 172 I C 0.697 176.828 176.117 0.024 0.000 1.012 172 I CA -0.248 61.009 61.300 -0.072 0.000 1.119 172 I CB 1.952 39.817 38.000 -0.225 0.000 1.261 172 I HN 0.811 nan 8.210 nan 0.000 0.448 173 A N 5.166 128.043 122.820 0.094 0.000 1.898 173 A HA 0.579 4.899 4.320 0.000 0.000 0.214 173 A C 1.009 178.684 177.584 0.152 0.000 1.183 173 A CA 1.258 53.379 52.037 0.140 0.000 0.622 173 A CB 0.120 19.192 19.000 0.120 0.000 0.824 173 A HN 0.780 nan 8.150 nan 0.000 0.444 174 A N -1.790 121.061 122.820 0.050 0.000 2.586 174 A HA 0.670 4.990 4.320 0.000 0.000 0.290 174 A C -1.512 175.891 177.584 -0.302 0.000 1.086 174 A CA -0.461 51.455 52.037 -0.201 0.000 0.665 174 A CB 0.516 19.321 19.000 -0.326 0.000 1.279 174 A HN 0.301 nan 8.150 nan 0.000 0.423 175 I N 1.729 121.987 120.570 -0.519 0.000 2.499 175 I HA 0.377 4.547 4.170 0.000 0.000 0.288 175 I C -1.122 174.695 176.117 -0.500 0.000 1.048 175 I CA -0.420 60.659 61.300 -0.369 0.000 1.062 175 I CB 2.072 39.968 38.000 -0.175 0.000 1.238 175 I HN 0.626 nan 8.210 nan 0.000 0.426 176 H N 7.142 126.186 119.070 -0.044 0.000 2.638 176 H HA 0.461 5.017 4.556 -0.000 0.000 0.317 176 H C -0.637 174.689 175.328 -0.003 0.000 1.006 176 H CA -0.566 55.462 56.048 -0.033 0.000 1.222 176 H CB 1.899 31.628 29.762 -0.055 0.000 1.419 176 H HN 0.398 nan 8.280 nan 0.000 0.489 177 I N 3.909 124.552 120.570 0.122 0.000 2.291 177 I HA 0.063 4.233 4.170 0.000 0.000 0.292 177 I C 0.484 176.653 176.117 0.086 0.000 1.064 177 I CA -0.195 61.157 61.300 0.088 0.000 1.269 177 I CB 0.447 38.493 38.000 0.076 0.000 1.418 177 I HN 0.199 nan 8.210 nan 0.000 0.485 178 K N 6.928 127.356 120.400 0.045 0.000 2.206 178 K HA 0.684 5.004 4.320 0.000 0.000 0.268 178 K C -0.502 176.121 176.600 0.039 0.000 1.111 178 K CA -0.210 56.098 56.287 0.034 0.000 0.955 178 K CB 0.986 33.488 32.500 0.003 0.000 1.406 178 K HN 0.693 nan 8.250 nan 0.000 0.427 179 A N 0.953 123.803 122.820 0.050 0.000 2.594 179 A HA 0.617 4.937 4.320 0.000 0.000 0.295 179 A C 0.006 177.619 177.584 0.048 0.000 1.071 179 A CA -0.555 51.510 52.037 0.047 0.000 0.685 179 A CB 1.476 20.501 19.000 0.042 0.000 1.285 179 A HN 0.530 nan 8.150 nan 0.000 0.405 180 A N 0.273 123.117 122.820 0.041 0.000 2.178 180 A HA 0.459 4.779 4.320 0.000 0.000 0.211 180 A C 1.290 178.896 177.584 0.036 0.000 1.157 180 A CA 1.324 53.384 52.037 0.037 0.000 0.780 180 A CB -0.095 18.923 19.000 0.031 0.000 0.828 180 A HN 1.833 nan 8.150 nan 0.000 0.476 181 G N -0.221 108.600 108.800 0.034 0.000 4.044 181 G HA2 0.445 4.405 3.960 0.000 0.000 0.297 181 G HA3 0.445 4.405 3.960 0.000 0.000 0.297 181 G C -0.362 174.552 174.900 0.023 0.000 1.101 181 G CA -0.013 45.104 45.100 0.028 0.000 0.884 181 G HN 0.097 nan 8.290 nan 0.000 0.538 182 V N 1.173 121.107 119.914 0.033 0.000 2.408 182 V HA 0.187 4.307 4.120 0.000 0.000 0.267 182 V C 0.393 176.509 176.094 0.038 0.000 1.047 182 V CA -0.266 62.040 62.300 0.011 0.000 0.937 182 V CB 1.423 33.244 31.823 -0.004 0.000 0.999 182 V HN 0.236 nan 8.190 nan 0.000 0.472 183 D N 3.220 123.623 120.400 0.005 0.000 2.269 183 D HA 0.295 4.935 4.640 0.000 0.000 0.220 183 D C 0.659 176.986 176.300 0.045 0.000 0.962 183 D CA 1.207 55.227 54.000 0.034 0.000 0.884 183 D CB 0.727 41.537 40.800 0.017 0.000 1.023 183 D HN 0.654 nan 8.370 nan 0.000 0.484 184 A N -0.066 122.722 122.820 -0.053 0.000 2.587 184 A HA 0.625 4.945 4.320 0.000 0.000 0.293 184 A C -1.285 176.122 177.584 -0.295 0.000 1.087 184 A CA -0.500 51.487 52.037 -0.082 0.000 0.692 184 A CB 1.834 20.835 19.000 0.002 0.000 1.291 184 A HN -0.088 nan 8.150 nan 0.000 0.407 185 V N 0.428 120.126 119.914 -0.360 0.000 3.007 185 V HA 0.687 4.807 4.120 0.000 0.000 0.311 185 V C -0.542 175.520 176.094 -0.053 0.000 1.120 185 V CA -0.535 61.558 62.300 -0.344 0.000 0.980 185 V CB 2.037 33.409 31.823 -0.752 0.000 1.033 185 V HN 1.003 nan 8.190 nan 0.000 0.429 186 E N 1.953 122.162 120.200 0.014 0.000 2.272 186 E HA 0.584 4.934 4.350 0.000 0.000 0.269 186 E C -2.252 174.463 176.600 0.193 0.000 0.877 186 E CA -0.545 55.917 56.400 0.103 0.000 0.755 186 E CB 2.293 32.023 29.700 0.050 0.000 1.192 186 E HN 0.520 nan 8.360 nan 0.000 0.422 187 F N 4.120 124.135 119.950 0.110 0.000 2.507 187 F HA 0.376 4.903 4.527 0.000 0.000 0.325 187 F C -1.122 174.793 175.800 0.191 0.000 1.116 187 F CA -0.252 57.844 58.000 0.160 0.000 0.930 187 F CB 1.359 40.510 39.000 0.252 0.000 1.146 187 F HN 0.490 nan 8.300 nan 0.000 0.447 188 Q N 5.765 125.191 119.800 -0.623 0.000 2.416 188 Q HA 0.715 5.055 4.340 0.000 0.000 0.281 188 Q C -2.000 173.697 176.000 -0.506 0.000 1.067 188 Q CA -1.043 54.527 55.803 -0.387 0.000 0.809 188 Q CB 3.003 31.637 28.738 -0.174 0.000 1.418 188 Q HN 0.717 nan 8.270 nan 0.000 0.411 189 I N 1.820 122.308 120.570 -0.137 0.000 2.468 189 I HA 0.257 4.427 4.170 0.000 0.000 0.284 189 I C -1.057 175.074 176.117 0.022 0.000 1.038 189 I CA -0.647 60.619 61.300 -0.058 0.000 1.083 189 I CB 1.787 39.826 38.000 0.064 0.000 1.223 189 I HN 0.735 nan 8.210 nan 0.000 0.443 190 D N 5.329 125.714 120.400 -0.024 0.000 2.746 190 D HA -0.174 4.466 4.640 0.000 0.000 0.236 190 D C 1.125 177.406 176.300 -0.031 0.000 1.129 190 D CA 1.685 55.678 54.000 -0.012 0.000 0.691 190 D CB -0.906 39.907 40.800 0.022 0.000 1.077 190 D HN 1.138 nan 8.370 nan 0.000 0.432 191 G N -1.500 107.266 108.800 -0.056 0.000 2.396 191 G HA2 -0.359 3.601 3.960 0.000 0.000 0.242 191 G HA3 -0.359 3.601 3.960 0.000 0.000 0.242 191 G C 0.628 175.466 174.900 -0.102 0.000 1.069 191 G CA 0.603 45.662 45.100 -0.069 0.000 0.633 191 G HN 0.569 nan 8.290 nan 0.000 0.517 192 T N 2.008 116.489 114.554 -0.121 0.000 2.817 192 T HA 0.371 4.721 4.350 0.000 0.000 0.295 192 T C 0.496 175.019 174.700 -0.295 0.000 0.958 192 T CA 0.448 62.392 62.100 -0.260 0.000 1.157 192 T CB 1.089 69.745 68.868 -0.353 0.000 0.898 192 T HN 0.344 nan 8.240 nan 0.000 0.536 193 K N 3.297 123.529 120.400 -0.280 0.000 2.183 193 K HA 0.115 4.435 4.320 0.000 0.000 0.272 193 K C 0.149 176.667 176.600 -0.136 0.000 1.113 193 K CA -0.351 55.849 56.287 -0.145 0.000 0.949 193 K CB 0.141 32.594 32.500 -0.079 0.000 1.365 193 K HN 0.715 nan 8.250 nan 0.000 0.420 194 W N 2.099 123.466 121.300 0.111 0.000 2.467 194 W HA -0.023 4.637 4.660 -0.000 0.000 0.275 194 W C 0.541 177.200 176.519 0.232 0.000 1.239 194 W CA 0.043 57.509 57.345 0.201 0.000 1.266 194 W CB 0.446 30.099 29.460 0.322 0.000 1.112 194 W HN 0.164 nan 8.180 nan 0.000 0.576 195 R N 1.194 121.961 120.500 0.444 0.000 2.468 195 R HA 0.126 4.466 4.340 0.000 0.000 0.302 195 R C -0.888 175.538 176.300 0.211 0.000 1.041 195 R CA -0.535 55.760 56.100 0.325 0.000 0.899 195 R CB 0.901 31.424 30.300 0.373 0.000 1.167 195 R HN -0.159 nan 8.270 nan 0.000 0.483 196 D N 1.162 121.647 120.400 0.142 0.000 2.346 196 D HA -0.065 4.575 4.640 0.000 0.000 0.236 196 D C 0.070 176.429 176.300 0.098 0.000 1.259 196 D CA -0.184 53.871 54.000 0.092 0.000 0.898 196 D CB 0.921 41.762 40.800 0.068 0.000 1.178 196 D HN 0.176 nan 8.370 nan 0.000 0.457 197 L N 2.673 123.935 121.223 0.065 0.000 2.574 197 L HA 0.098 4.438 4.340 0.000 0.000 0.281 197 L C -0.526 176.389 176.870 0.075 0.000 1.212 197 L CA 0.436 55.308 54.840 0.054 0.000 1.082 197 L CB -0.845 41.230 42.059 0.027 0.000 1.362 197 L HN 0.190 nan 8.230 nan 0.000 0.451 198 L N 4.286 125.582 121.223 0.122 0.000 2.290 198 L HA 0.264 4.604 4.340 0.000 0.000 0.284 198 L C 0.763 177.746 176.870 0.189 0.000 1.078 198 L CA -0.521 54.411 54.840 0.154 0.000 0.815 198 L CB 0.797 42.969 42.059 0.190 0.000 1.162 198 L HN 0.477 nan 8.230 nan 0.000 0.435 199 K N 2.077 122.559 120.400 0.137 0.000 2.355 199 K HA -0.035 4.285 4.320 0.000 0.000 0.270 199 K C 1.039 177.758 176.600 0.199 0.000 1.003 199 K CA 0.093 56.463 56.287 0.139 0.000 0.957 199 K CB 0.976 33.524 32.500 0.080 0.000 0.939 199 K HN 0.419 nan 8.250 nan 0.000 0.482 200 K N 2.539 123.085 120.400 0.244 0.000 2.059 200 K HA -0.271 4.049 4.320 0.000 0.000 0.212 200 K C 1.689 178.327 176.600 0.063 0.000 1.050 200 K CA 1.986 58.402 56.287 0.215 0.000 0.927 200 K CB -0.175 32.446 32.500 0.203 0.000 0.714 200 K HN 0.685 nan 8.250 nan 0.000 0.447 201 A N 1.264 124.123 122.820 0.064 0.000 1.940 201 A HA -0.209 4.111 4.320 0.000 0.000 0.219 201 A C 1.712 179.331 177.584 0.059 0.000 1.176 201 A CA 2.077 54.141 52.037 0.044 0.000 0.631 201 A CB -0.541 18.476 19.000 0.027 0.000 0.814 201 A HN 0.477 nan 8.150 nan 0.000 0.446 202 D N -0.810 119.629 120.400 0.064 0.000 2.137 202 D HA -0.110 4.530 4.640 0.000 0.000 0.202 202 D C 1.825 178.190 176.300 0.107 0.000 0.970 202 D CA 1.423 55.476 54.000 0.088 0.000 0.837 202 D CB -0.435 40.408 40.800 0.073 0.000 0.981 202 D HN 0.570 nan 8.370 nan 0.000 0.475 203 N N 0.842 119.563 118.700 0.035 0.000 2.142 203 N HA -0.146 4.594 4.740 0.000 0.000 0.186 203 N C 1.085 176.530 175.510 -0.109 0.000 1.023 203 N CA 1.313 54.317 53.050 -0.076 0.000 0.852 203 N CB 0.109 38.417 38.487 -0.299 0.000 0.998 203 N HN -0.118 nan 8.380 nan 0.000 0.424 204 D N -1.094 119.246 120.400 -0.100 0.000 2.219 204 D HA -0.149 4.491 4.640 0.000 0.000 0.205 204 D C 1.362 177.667 176.300 0.008 0.000 0.970 204 D CA 0.623 54.578 54.000 -0.076 0.000 0.851 204 D CB -0.333 40.434 40.800 -0.055 0.000 0.943 204 D HN 0.446 nan 8.370 nan 0.000 0.488 205 Y N 1.070 121.342 120.300 -0.046 0.000 2.220 205 Y HA -0.073 4.477 4.550 -0.000 0.000 0.291 205 Y C 1.985 177.883 175.900 -0.004 0.000 1.129 205 Y CA 1.146 59.232 58.100 -0.024 0.000 1.161 205 Y CB -0.249 38.203 38.460 -0.014 0.000 0.997 205 Y HN -0.101 nan 8.280 nan 0.000 0.522 206 I N -0.331 120.233 120.570 -0.010 0.000 2.315 206 I HA -0.313 3.857 4.170 0.000 0.000 0.248 206 I C 2.307 178.443 176.117 0.032 0.000 1.117 206 I CA 1.122 62.415 61.300 -0.011 0.000 1.404 206 I CB -0.466 37.596 38.000 0.104 0.000 1.071 206 I HN 0.246 nan 8.210 nan 0.000 0.419 207 L N 0.458 121.661 121.223 -0.033 0.000 1.989 207 L HA -0.238 4.102 4.340 0.000 0.000 0.211 207 L C 2.571 179.420 176.870 -0.035 0.000 1.071 207 L CA 1.702 56.519 54.840 -0.039 0.000 0.749 207 L CB -0.622 41.372 42.059 -0.107 0.000 0.890 207 L HN 0.247 nan 8.230 nan 0.000 0.431 208 E N -0.525 119.614 120.200 -0.102 0.000 2.153 208 E HA -0.293 4.057 4.350 0.000 0.000 0.194 208 E C 2.122 178.608 176.600 -0.191 0.000 0.988 208 E CA 0.833 57.157 56.400 -0.125 0.000 0.811 208 E CB -0.110 29.518 29.700 -0.121 0.000 0.746 208 E HN 0.471 nan 8.360 nan 0.000 0.466 209 Q N -0.219 119.395 119.800 -0.310 0.000 2.291 209 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 209 Q C 0.421 176.121 176.000 -0.500 0.000 0.976 209 Q CA 1.089 56.611 55.803 -0.468 0.000 0.875 209 Q CB 0.166 28.537 28.738 -0.612 0.000 0.927 209 Q HN 0.401 nan 8.270 nan 0.000 0.450 210 Y N -1.521 118.694 120.300 -0.142 0.000 2.681 210 Y HA 0.301 4.851 4.550 0.000 0.000 0.267 210 Y C 1.088 176.946 175.900 -0.070 0.000 1.166 210 Y CA 0.215 58.262 58.100 -0.089 0.000 1.209 210 Y CB 1.034 39.450 38.460 -0.074 0.000 1.161 210 Y HN 0.174 nan 8.280 nan 0.000 0.534 211 G N 0.138 108.933 108.800 -0.008 0.000 2.148 211 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 211 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 211 G C 0.176 175.070 174.900 -0.010 0.000 0.981 211 G CA -0.211 44.882 45.100 -0.013 0.000 0.670 211 G HN 0.112 nan 8.290 nan 0.000 0.528 212 K N 0.191 120.581 120.400 -0.018 0.000 2.098 212 K HA 0.771 5.091 4.320 0.000 0.000 0.261 212 K C 0.306 176.861 176.600 -0.076 0.000 0.987 212 K CA 0.105 56.357 56.287 -0.059 0.000 0.916 212 K CB 1.738 34.188 32.500 -0.083 0.000 1.039 212 K HN 0.687 nan 8.250 nan 0.000 0.455 213 A N 1.601 124.364 122.820 -0.095 0.000 2.292 213 A HA 0.426 4.746 4.320 0.000 0.000 0.319 213 A C -0.295 177.233 177.584 -0.094 0.000 1.206 213 A CA -0.776 51.211 52.037 -0.083 0.000 0.835 213 A CB 0.671 19.626 19.000 -0.076 0.000 1.164 213 A HN 0.372 nan 8.150 nan 0.000 0.505 214 V N 4.029 123.897 119.914 -0.077 0.000 2.508 214 V HA 0.136 4.256 4.120 0.000 0.000 0.281 214 V C 0.304 176.359 176.094 -0.066 0.000 1.041 214 V CA 0.121 62.375 62.300 -0.077 0.000 1.016 214 V CB 0.443 32.227 31.823 -0.065 0.000 0.984 214 V HN 0.702 nan 8.190 nan 0.000 0.478 215 L N 4.076 125.257 121.223 -0.070 0.000 2.350 215 L HA 0.406 4.746 4.340 0.000 0.000 0.275 215 L C 0.175 177.024 176.870 -0.035 0.000 1.099 215 L CA -0.774 54.030 54.840 -0.060 0.000 0.808 215 L CB 0.698 42.710 42.059 -0.079 0.000 1.149 215 L HN 0.540 nan 8.230 nan 0.000 0.442 216 D N 2.878 123.262 120.400 -0.027 0.000 2.455 216 D HA -0.022 4.618 4.640 0.000 0.000 0.241 216 D C 0.446 176.747 176.300 0.001 0.000 1.138 216 D CA 0.393 54.387 54.000 -0.011 0.000 0.877 216 D CB 0.216 41.010 40.800 -0.010 0.000 1.187 216 D HN 0.448 nan 8.370 nan 0.000 0.451 217 N N 0.686 119.395 118.700 0.015 0.000 2.727 217 N HA -0.176 4.564 4.740 0.000 0.000 0.249 217 N C -0.821 174.713 175.510 0.041 0.000 1.048 217 N CA 0.931 53.999 53.050 0.031 0.000 0.714 217 N CB -1.289 37.213 38.487 0.026 0.000 0.959 217 N HN 0.351 nan 8.380 nan 0.000 0.544 218 T N 0.170 114.751 114.554 0.045 0.000 2.952 218 T HA 0.325 4.675 4.350 0.000 0.000 0.305 218 T C -0.962 173.794 174.700 0.093 0.000 1.064 218 T CA -0.507 61.632 62.100 0.066 0.000 1.008 218 T CB 1.909 70.794 68.868 0.030 0.000 1.078 218 T HN 0.185 nan 8.240 nan 0.000 0.459 219 Y N 2.310 122.612 120.300 0.005 0.000 2.478 219 Y HA 0.444 4.994 4.550 0.000 0.000 0.329 219 Y C -0.038 175.837 175.900 -0.043 0.000 0.967 219 Y CA -0.394 57.697 58.100 -0.015 0.000 1.255 219 Y CB 0.756 39.207 38.460 -0.015 0.000 1.103 219 Y HN 0.582 nan 8.280 nan 0.000 0.497 220 T N 7.361 121.815 114.554 -0.168 0.000 2.806 220 T HA 0.418 4.768 4.350 0.000 0.000 0.290 220 T C -0.033 174.472 174.700 -0.325 0.000 0.966 220 T CA -0.265 61.727 62.100 -0.180 0.000 1.060 220 T CB 0.414 69.243 68.868 -0.065 0.000 0.927 220 T HN 0.510 nan 8.240 nan 0.000 0.485 221 I N 3.429 123.751 120.570 -0.413 0.000 2.442 221 I HA 0.170 4.340 4.170 0.000 0.000 0.279 221 I C 0.130 175.710 176.117 -0.894 0.000 1.081 221 I CA -0.561 60.385 61.300 -0.590 0.000 1.197 221 I CB 0.572 38.221 38.000 -0.585 0.000 1.394 221 I HN 0.475 nan 8.210 nan 0.000 0.488 222 D N 4.953 124.968 120.400 -0.641 0.000 2.325 222 D HA 0.112 4.752 4.640 0.000 0.000 0.251 222 D C 0.378 176.355 176.300 -0.539 0.000 1.196 222 D CA 0.076 53.771 54.000 -0.508 0.000 0.866 222 D CB 0.783 41.404 40.800 -0.299 0.000 1.101 222 D HN 0.256 nan 8.370 nan 0.000 0.476 223 F N 1.987 121.819 119.950 -0.197 0.000 2.727 223 F HA 0.229 4.756 4.527 0.000 0.000 0.302 223 F C 1.434 177.151 175.800 -0.138 0.000 1.097 223 F CA 0.081 57.972 58.000 -0.182 0.000 1.330 223 F CB 0.154 39.030 39.000 -0.206 0.000 1.084 223 F HN 0.256 nan 8.300 nan 0.000 0.578 224 M N -0.164 119.432 119.600 -0.006 0.000 3.114 224 M HA 0.184 4.664 4.480 0.000 0.000 0.386 224 M C 0.922 177.169 176.300 -0.089 0.000 1.417 224 M CA 0.088 55.376 55.300 -0.019 0.000 0.785 224 M CB 0.499 33.112 32.600 0.022 0.000 1.413 224 M HN 0.133 nan 8.290 nan 0.000 0.498 225 L N 0.141 121.236 121.223 -0.213 0.000 2.079 225 L HA -0.198 4.142 4.340 0.000 0.000 0.210 225 L C 1.914 178.612 176.870 -0.288 0.000 1.081 225 L CA 1.669 56.284 54.840 -0.374 0.000 0.752 225 L CB -0.220 41.340 42.059 -0.831 0.000 0.896 225 L HN 0.476 nan 8.230 nan 0.000 0.433 226 E N -0.836 119.240 120.200 -0.207 0.000 2.435 226 E HA 0.002 4.352 4.350 0.000 0.000 0.195 226 E C 1.490 178.103 176.600 0.022 0.000 1.029 226 E CA 0.523 56.909 56.400 -0.024 0.000 0.865 226 E CB 0.224 29.927 29.700 0.005 0.000 0.833 226 E HN 0.567 nan 8.360 nan 0.000 0.510 227 G N 2.268 111.067 108.800 -0.002 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 -0.058 174.854 174.900 0.021 0.000 0.982 227 G CA 0.174 45.280 45.100 0.010 0.000 0.641 227 G HN 0.304 nan 8.290 nan 0.000 0.527 228 D N 0.472 120.886 120.400 0.025 0.000 2.325 228 D HA 0.438 5.078 4.640 0.000 0.000 0.251 228 D C 1.429 177.734 176.300 0.008 0.000 1.196 228 D CA 0.302 54.326 54.000 0.040 0.000 0.866 228 D CB 1.412 42.254 40.800 0.071 0.000 1.101 228 D HN 0.190 nan 8.370 nan 0.000 0.476 229 V N 5.217 125.089 119.914 -0.071 0.000 2.594 229 V HA -0.217 3.902 4.120 0.000 0.000 0.253 229 V C 0.875 176.820 176.094 -0.248 0.000 1.069 229 V CA 1.507 63.712 62.300 -0.158 0.000 1.082 229 V CB -0.680 30.971 31.823 -0.285 0.000 0.680 229 V HN 0.605 nan 8.190 nan 0.000 0.469 230 Y N -0.574 119.730 120.300 0.006 0.000 2.502 230 Y HA 0.132 4.682 4.550 -0.000 0.000 0.295 230 Y C 2.197 178.082 175.900 -0.025 0.000 1.193 230 Y CA 0.260 58.350 58.100 -0.017 0.000 1.295 230 Y CB -0.082 38.358 38.460 -0.034 0.000 1.059 230 Y HN 0.306 nan 8.280 nan 0.000 0.514 231 Q N -0.252 119.590 119.800 0.070 0.000 2.384 231 Q HA 0.080 4.420 4.340 0.000 0.000 0.207 231 Q C 0.992 176.981 176.000 -0.018 0.000 0.904 231 Q CA 0.252 56.070 55.803 0.025 0.000 0.933 231 Q CB -0.013 28.742 28.738 0.029 0.000 1.077 231 Q HN 0.411 nan 8.270 nan 0.000 0.522 232 S N -0.760 114.937 115.700 -0.005 0.000 2.589 232 S HA 0.274 4.744 4.470 0.000 0.000 0.265 232 S C 0.469 174.951 174.600 -0.197 0.000 1.342 232 S CA -0.760 57.415 58.200 -0.042 0.000 1.005 232 S CB 0.967 64.196 63.200 0.048 0.000 0.909 232 S HN -0.043 nan 8.310 nan 0.000 0.555 233 V N 2.464 122.139 119.914 -0.398 0.000 2.446 233 V HA 0.152 4.272 4.120 0.000 0.000 0.276 233 V C 0.151 176.148 176.094 -0.162 0.000 1.030 233 V CA -0.437 61.612 62.300 -0.419 0.000 1.033 233 V CB 0.126 31.573 31.823 -0.628 0.000 0.993 233 V HN 0.741 nan 8.190 nan 0.000 0.477 234 L N 7.437 128.595 121.223 -0.109 0.000 2.268 234 L HA 0.372 4.712 4.340 0.000 0.000 0.289 234 L C 0.175 177.044 176.870 -0.002 0.000 1.064 234 L CA 0.172 55.008 54.840 -0.006 0.000 0.824 234 L CB 0.522 42.590 42.059 0.015 0.000 1.202 234 L HN 0.544 nan 8.230 nan 0.000 0.433 235 L N 5.496 126.742 121.223 0.038 0.000 2.400 235 L HA 0.110 4.450 4.340 0.000 0.000 0.262 235 L C 0.103 176.993 176.870 0.034 0.000 1.309 235 L CA -0.041 54.819 54.840 0.034 0.000 1.186 235 L CB -0.870 41.220 42.059 0.052 0.000 1.375 235 L HN 0.586 nan 8.230 nan 0.000 0.433 236 D N 0.971 121.384 120.400 0.022 0.000 2.382 236 D HA -0.025 4.615 4.640 0.000 0.000 0.245 236 D C 0.926 177.237 176.300 0.017 0.000 1.120 236 D CA 0.028 54.042 54.000 0.024 0.000 0.890 236 D CB 1.442 42.255 40.800 0.022 0.000 1.201 236 D HN 0.367 nan 8.370 nan 0.000 0.433 237 Q N 1.810 121.621 119.800 0.018 0.000 2.135 237 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 237 Q C 2.083 178.088 176.000 0.008 0.000 0.981 237 Q CA 1.618 57.428 55.803 0.011 0.000 0.856 237 Q CB -0.014 28.731 28.738 0.012 0.000 0.902 237 Q HN 0.646 nan 8.270 nan 0.000 0.425 238 M N -0.754 118.853 119.600 0.012 0.000 2.460 238 M HA -0.007 4.473 4.480 0.000 0.000 0.263 238 M C 0.110 176.416 176.300 0.011 0.000 1.071 238 M CA 0.768 56.075 55.300 0.011 0.000 1.096 238 M CB -0.278 32.331 32.600 0.016 0.000 1.408 238 M HN -0.021 nan 8.290 nan 0.000 0.463 239 I N 2.760 123.336 120.570 0.011 0.000 2.741 239 I HA -0.115 4.055 4.170 0.000 0.000 0.288 239 I C 1.129 177.245 176.117 -0.001 0.000 1.192 239 I CA 0.135 61.440 61.300 0.008 0.000 1.426 239 I CB 0.627 38.631 38.000 0.006 0.000 1.367 239 I HN 0.454 nan 8.210 nan 0.000 0.563 240 Q N 3.441 123.239 119.800 -0.003 0.000 2.378 240 Q HA 0.170 4.510 4.340 0.000 0.000 0.229 240 Q C -0.434 175.556 176.000 -0.018 0.000 0.882 240 Q CA 0.487 56.284 55.803 -0.009 0.000 0.936 240 Q CB 0.699 29.433 28.738 -0.007 0.000 1.092 240 Q HN 0.636 nan 8.270 nan 0.000 0.535 241 D N 0.336 120.722 120.400 -0.024 0.000 2.736 241 D HA 0.271 4.911 4.640 0.000 0.000 0.243 241 D C -1.673 174.587 176.300 -0.068 0.000 1.304 241 D CA -0.264 53.712 54.000 -0.042 0.000 0.934 241 D CB 1.244 42.017 40.800 -0.045 0.000 1.382 241 D HN -0.171 nan 8.370 nan 0.000 0.571 242 L N 4.741 125.923 121.223 -0.069 0.000 2.366 242 L HA 0.540 4.880 4.340 0.000 0.000 0.266 242 L C -0.984 175.828 176.870 -0.096 0.000 1.010 242 L CA -0.388 54.394 54.840 -0.097 0.000 0.879 242 L CB 0.690 42.746 42.059 -0.005 0.000 1.228 242 L HN 0.566 nan 8.230 nan 0.000 0.439 243 R N 3.804 124.187 120.500 -0.195 0.000 2.778 243 R HA 0.728 5.068 4.340 0.000 0.000 0.277 243 R C -1.807 174.452 176.300 -0.069 0.000 0.977 243 R CA -0.751 55.282 56.100 -0.110 0.000 0.950 243 R CB 2.008 32.250 30.300 -0.098 0.000 1.165 243 R HN 0.469 nan 8.270 nan 0.000 0.474 244 L N 2.937 124.179 121.223 0.031 0.000 2.376 244 L HA 0.442 4.782 4.340 0.000 0.000 0.275 244 L C -1.172 175.716 176.870 0.031 0.000 0.987 244 L CA -0.241 54.660 54.840 0.101 0.000 0.828 244 L CB 1.785 43.925 42.059 0.136 0.000 1.249 244 L HN 0.570 nan 8.230 nan 0.000 0.409 245 K N 5.989 126.401 120.400 0.019 0.000 2.334 245 K HA 0.527 4.847 4.320 0.000 0.000 0.265 245 K C -1.091 175.483 176.600 -0.044 0.000 1.039 245 K CA -0.467 55.813 56.287 -0.012 0.000 0.920 245 K CB 1.165 33.658 32.500 -0.012 0.000 1.160 245 K HN 0.406 nan 8.250 nan 0.000 0.451 246 I N 2.332 122.869 120.570 -0.054 0.000 2.321 246 I HA 0.091 4.261 4.170 0.000 0.000 0.291 246 I C -0.303 175.770 176.117 -0.074 0.000 0.998 246 I CA -0.464 60.778 61.300 -0.097 0.000 1.227 246 I CB 1.174 39.120 38.000 -0.089 0.000 1.368 246 I HN 0.337 nan 8.210 nan 0.000 0.466 247 D N 4.676 125.021 120.400 -0.092 0.000 2.428 247 D HA 0.297 4.937 4.640 0.000 0.000 0.221 247 D C -0.209 176.062 176.300 -0.048 0.000 1.123 247 D CA 0.187 54.154 54.000 -0.055 0.000 0.869 247 D CB 1.230 42.003 40.800 -0.044 0.000 1.032 247 D HN 0.363 nan 8.370 nan 0.000 0.506 248 S N 0.288 115.971 115.700 -0.029 0.000 2.745 248 S HA 0.560 5.030 4.470 0.000 0.000 0.292 248 S C 1.068 175.666 174.600 -0.003 0.000 1.133 248 S CA -0.493 57.698 58.200 -0.014 0.000 0.998 248 S CB 0.992 64.187 63.200 -0.008 0.000 1.087 248 S HN 0.472 nan 8.310 nan 0.000 0.551 249 T N -0.380 114.177 114.554 0.005 0.000 3.043 249 T HA 0.461 4.811 4.350 0.000 0.000 0.272 249 T C 0.228 174.934 174.700 0.011 0.000 0.990 249 T CA -0.174 61.931 62.100 0.008 0.000 0.897 249 T CB -0.119 68.756 68.868 0.011 0.000 1.111 249 T HN 0.436 nan 8.240 nan 0.000 0.529 250 M N 1.131 120.739 119.600 0.013 0.000 2.690 250 M HA 0.449 4.929 4.480 0.000 0.000 0.302 250 M C -1.518 174.792 176.300 0.017 0.000 1.234 250 M CA -0.730 54.580 55.300 0.016 0.000 0.853 250 M CB 2.656 35.268 32.600 0.020 0.000 1.748 250 M HN -0.087 nan 8.290 nan 0.000 0.469 251 D N 2.753 123.165 120.400 0.019 0.000 2.472 251 D HA 0.233 4.873 4.640 0.000 0.000 0.234 251 D C -1.140 175.177 176.300 0.027 0.000 1.088 251 D CA 0.187 54.200 54.000 0.021 0.000 0.882 251 D CB 0.774 41.584 40.800 0.018 0.000 1.037 251 D HN 0.616 nan 8.370 nan 0.000 0.520 252 E N 1.510 121.731 120.200 0.034 0.000 2.442 252 E HA 0.286 4.636 4.350 0.000 0.000 0.271 252 E C -1.088 175.548 176.600 0.060 0.000 1.002 252 E CA -0.797 55.629 56.400 0.044 0.000 0.864 252 E CB 1.234 30.961 29.700 0.044 0.000 1.573 252 E HN -0.008 nan 8.360 nan 0.000 0.456 253 Q N 0.375 120.223 119.800 0.079 0.000 2.303 253 Q HA 0.560 4.900 4.340 0.000 0.000 0.257 253 Q C -0.728 175.352 176.000 0.133 0.000 0.941 253 Q CA -0.460 55.415 55.803 0.120 0.000 0.931 253 Q CB 1.569 30.394 28.738 0.146 0.000 1.215 253 Q HN 0.545 nan 8.270 nan 0.000 0.437 254 A N 2.595 125.485 122.820 0.117 0.000 2.306 254 A HA 0.366 4.686 4.320 0.000 0.000 0.314 254 A C -0.219 177.383 177.584 0.030 0.000 1.164 254 A CA -0.544 51.537 52.037 0.074 0.000 0.822 254 A CB 0.674 19.701 19.000 0.046 0.000 1.130 254 A HN 0.716 nan 8.150 nan 0.000 0.496 255 E N 2.796 122.953 120.200 -0.071 0.000 2.081 255 E HA 0.358 4.708 4.350 0.000 0.000 0.276 255 E C -0.980 175.501 176.600 -0.200 0.000 0.950 255 E CA -0.559 55.619 56.400 -0.369 0.000 0.776 255 E CB 0.420 29.880 29.700 -0.400 0.000 1.094 255 E HN 0.492 nan 8.360 nan 0.000 0.402 256 I N 6.225 126.707 120.570 -0.147 0.000 2.312 256 I HA 0.192 4.362 4.170 0.000 0.000 0.291 256 I C 0.054 176.222 176.117 0.085 0.000 1.031 256 I CA -0.691 60.622 61.300 0.022 0.000 1.293 256 I CB 0.472 38.525 38.000 0.089 0.000 1.403 256 I HN 0.512 nan 8.210 nan 0.000 0.484 257 I N 7.744 128.366 120.570 0.086 0.000 2.315 257 I HA 0.308 4.478 4.170 0.000 0.000 0.291 257 I C 0.133 176.346 176.117 0.159 0.000 1.006 257 I CA -0.653 60.715 61.300 0.112 0.000 1.265 257 I CB 1.420 39.480 38.000 0.099 0.000 1.387 257 I HN 0.078 nan 8.210 nan 0.000 0.475 258 V N 6.512 126.537 119.914 0.186 0.000 2.378 258 V HA 0.290 4.410 4.120 0.000 0.000 0.288 258 V C 0.246 176.333 176.094 -0.012 0.000 1.016 258 V CA -0.797 61.524 62.300 0.035 0.000 0.840 258 V CB 1.599 33.431 31.823 0.014 0.000 0.994 258 V HN 0.622 nan 8.190 nan 0.000 0.431 259 E N 4.512 124.683 120.200 -0.048 0.000 1.963 259 E HA 0.320 4.670 4.350 0.000 0.000 0.274 259 E C -1.131 175.477 176.600 0.012 0.000 1.061 259 E CA -0.208 56.222 56.400 0.049 0.000 0.847 259 E CB 0.632 30.394 29.700 0.103 0.000 1.083 259 E HN 0.601 nan 8.360 nan 0.000 0.402 260 Y N 1.831 122.254 120.300 0.204 0.000 2.295 260 Y HA 0.388 4.938 4.550 0.000 0.000 0.331 260 Y C 0.633 176.644 175.900 0.184 0.000 1.311 260 Y CA -0.227 58.000 58.100 0.213 0.000 1.430 260 Y CB 0.907 39.555 38.460 0.313 0.000 1.339 260 Y HN 0.285 nan 8.280 nan 0.000 0.552 261 M N 0.377 120.169 119.600 0.321 0.000 2.413 261 M HA 0.620 5.100 4.480 0.000 0.000 0.287 261 M C -0.578 175.440 176.300 -0.470 0.000 1.186 261 M CA -0.519 54.736 55.300 -0.075 0.000 0.927 261 M CB 2.960 35.609 32.600 0.082 0.000 1.715 261 M HN 0.797 nan 8.290 nan 0.000 0.478 262 G N 0.606 108.667 108.800 -1.231 0.000 2.338 262 G HA2 0.413 4.373 3.960 0.000 0.000 0.295 262 G HA3 0.413 4.373 3.960 0.000 0.000 0.295 262 G C -1.938 172.425 174.900 -0.895 0.000 1.461 262 G CA -0.860 43.412 45.100 -1.381 0.000 0.817 262 G HN 0.524 nan 8.290 nan 0.000 0.556 263 V N 0.956 120.606 119.914 -0.440 0.000 2.446 263 V HA 0.238 4.358 4.120 0.000 0.000 0.276 263 V C 0.412 176.492 176.094 -0.022 0.000 1.030 263 V CA -0.031 62.235 62.300 -0.057 0.000 1.033 263 V CB 0.628 32.491 31.823 0.068 0.000 0.993 263 V HN 0.667 nan 8.190 nan 0.000 0.477 264 W N 5.391 126.659 121.300 -0.055 0.000 2.295 264 W HA 0.287 4.947 4.660 0.000 0.000 0.335 264 W C 0.661 177.205 176.519 0.042 0.000 1.351 264 W CA 0.718 58.077 57.345 0.023 0.000 1.273 264 W CB 0.660 30.134 29.460 0.022 0.000 1.214 264 W HN 0.595 nan 8.180 nan 0.000 0.563 265 S N 5.308 120.544 115.700 -0.773 0.000 2.538 265 S HA 0.304 4.774 4.470 0.000 0.000 0.288 265 S C 0.803 174.628 174.600 -1.291 0.000 1.108 265 S CA -0.838 56.927 58.200 -0.724 0.000 0.971 265 S CB 1.379 64.400 63.200 -0.298 0.000 1.041 265 S HN 0.727 nan 8.310 nan 0.000 0.483 266 R N 2.586 122.474 120.500 -1.020 0.000 2.159 266 R HA 0.045 4.385 4.340 0.000 0.000 0.237 266 R C 0.361 176.426 176.300 -0.393 0.000 1.131 266 R CA 1.556 57.220 56.100 -0.727 0.000 0.982 266 R CB -0.045 30.133 30.300 -0.204 0.000 0.868 266 R HN 0.633 nan 8.270 nan 0.000 0.453 267 N N -0.501 118.014 118.700 -0.308 0.000 2.401 267 N HA 0.123 4.863 4.740 0.000 0.000 0.264 267 N C -0.142 175.278 175.510 -0.149 0.000 1.238 267 N CA 0.136 53.081 53.050 -0.174 0.000 0.889 267 N CB 1.681 40.105 38.487 -0.104 0.000 1.196 267 N HN 0.147 nan 8.380 nan 0.000 0.511 268 G N 0.007 108.682 108.800 -0.209 0.000 2.938 268 G HA2 0.425 4.385 3.960 0.000 0.000 0.258 268 G HA3 0.425 4.385 3.960 0.000 0.000 0.258 268 G C -0.337 174.521 174.900 -0.071 0.000 1.356 268 G CA -0.528 44.522 45.100 -0.084 0.000 1.052 268 G HN 0.026 nan 8.290 nan 0.000 0.550 269 F N 0.000 119.794 119.950 -0.261 0.000 2.286 269 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 269 F CA 0.000 57.760 58.000 -0.400 0.000 1.383 269 F CB 0.000 38.425 39.000 -0.959 0.000 1.145 269 F HN 0.000 nan 8.300 nan 0.000 0.574