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 2ajp_1_A DATA FIRST_RESID 5 DATA SEQUENCE SRVLSIQSHV IRGYVGNRAA TFPLQVLGFE IDAVNSVQFS NHTGYAHWKG DATA SEQUENCE QVLNSDELQE LYEGLRLNNM NKYDYVLTGY TRDKSFLAMV VDIVQELKQQ DATA SEQUENCE NPRLVYVCDP VLGDKWDGEG SMYVPEDLLP VYKEKVVPLA DIITPNQFEA DATA SEQUENCE ELLSGRKIHS QEEALRVMDM LHSMGPDTVV ITSSDLPSPQ GSNYLIVLGS DATA SEQUENCE QRRRXXXXXV VMERIRMDIR KVDAVFVGTG DLFAAMLLAW THKHPNNLKV DATA SEQUENCE ACEKTVSTLH HVLQRTIQCA KAQAGEGVRP SPMQLELRMV QSKRDIEDPE DATA SEQUENCE IVVQATVL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.732 174.600 0.220 0.000 1.055 5 S CA 0.000 58.253 58.200 0.089 0.000 1.107 5 S CB 0.000 63.357 63.200 0.262 0.000 0.593 6 R N 0.973 121.647 120.500 0.290 0.000 2.532 6 R HA 0.788 5.126 4.340 -0.002 0.000 0.295 6 R C -1.292 175.321 176.300 0.522 0.000 0.968 6 R CA -0.792 55.513 56.100 0.342 0.000 0.916 6 R CB 1.634 32.053 30.300 0.198 0.000 1.124 6 R HN 0.328 nan 8.270 nan 0.000 0.463 7 V N 3.879 124.059 119.914 0.444 0.000 2.577 7 V HA 0.287 4.406 4.120 -0.002 0.000 0.303 7 V C -1.012 175.105 176.094 0.040 0.000 1.042 7 V CA -0.888 61.568 62.300 0.261 0.000 0.872 7 V CB 1.995 33.864 31.823 0.078 0.000 0.998 7 V HN 0.504 nan 8.190 nan 0.000 0.423 8 L N 4.400 125.466 121.223 -0.262 0.000 2.276 8 L HA 0.683 5.022 4.340 -0.002 0.000 0.286 8 L C 0.154 176.923 176.870 -0.169 0.000 1.024 8 L CA 0.492 55.065 54.840 -0.445 0.000 0.826 8 L CB 1.528 43.027 42.059 -0.933 0.000 1.211 8 L HN 0.702 nan 8.230 nan 0.000 0.422 9 S N 6.339 121.992 115.700 -0.079 0.000 2.474 9 S HA 0.654 5.122 4.470 -0.002 0.000 0.321 9 S C -0.511 174.099 174.600 0.017 0.000 1.080 9 S CA -0.580 57.614 58.200 -0.010 0.000 1.106 9 S CB 0.308 63.512 63.200 0.006 0.000 0.984 9 S HN 0.527 nan 8.310 nan 0.000 0.464 10 I N 5.542 126.140 120.570 0.048 0.000 2.428 10 I HA 0.417 4.585 4.170 -0.002 0.000 0.279 10 I C -0.091 176.097 176.117 0.119 0.000 1.040 10 I CA -0.238 61.117 61.300 0.091 0.000 1.171 10 I CB 0.785 38.843 38.000 0.097 0.000 1.312 10 I HN 0.672 nan 8.210 nan 0.000 0.470 11 Q N 2.853 122.705 119.800 0.088 0.000 2.814 11 Q HA 0.429 4.767 4.340 -0.002 0.000 0.322 11 Q C -0.639 175.375 176.000 0.023 0.000 0.861 11 Q CA -1.121 54.716 55.803 0.057 0.000 0.773 11 Q CB 1.470 30.256 28.738 0.081 0.000 1.423 11 Q HN 0.545 nan 8.270 nan 0.000 0.495 12 S N -0.369 115.327 115.700 -0.006 0.000 2.589 12 S HA 0.292 4.760 4.470 -0.002 0.000 0.265 12 S C -0.612 174.021 174.600 0.055 0.000 1.342 12 S CA -0.132 58.040 58.200 -0.047 0.000 1.005 12 S CB 0.534 63.668 63.200 -0.111 0.000 0.909 12 S HN 0.662 nan 8.310 nan 0.000 0.555 13 H N -0.447 118.587 119.070 -0.060 0.000 2.717 13 H HA 0.657 5.211 4.556 -0.002 0.000 0.366 13 H C -0.824 174.500 175.328 -0.008 0.000 1.132 13 H CA -0.554 55.484 56.048 -0.017 0.000 1.180 13 H CB 1.651 31.415 29.762 0.004 0.000 1.678 13 H HN 0.796 nan 8.280 nan 0.000 0.537 14 V N 3.138 122.684 119.914 -0.613 0.000 2.914 14 V HA 0.420 4.539 4.120 -0.002 0.000 0.314 14 V C 0.512 176.232 176.094 -0.624 0.000 1.084 14 V CA -0.785 61.266 62.300 -0.416 0.000 0.963 14 V CB 1.602 33.316 31.823 -0.182 0.000 1.025 14 V HN 0.892 nan 8.190 nan 0.000 0.432 15 I N 0.174 120.553 120.570 -0.317 0.000 2.260 15 I HA 0.174 4.342 4.170 -0.002 0.000 0.237 15 I C 1.462 177.438 176.117 -0.235 0.000 1.075 15 I CA 0.685 61.852 61.300 -0.222 0.000 1.376 15 I CB 0.063 38.010 38.000 -0.089 0.000 1.107 15 I HN 0.739 nan 8.210 nan 0.000 0.420 16 R N 1.472 121.839 120.500 -0.221 0.000 2.265 16 R HA 0.524 4.862 4.340 -0.002 0.000 0.314 16 R C -0.348 175.788 176.300 -0.274 0.000 1.053 16 R CA 0.546 56.505 56.100 -0.235 0.000 0.931 16 R CB 0.504 30.674 30.300 -0.218 0.000 1.024 16 R HN 0.476 nan 8.270 nan 0.000 0.457 17 G N 2.616 111.202 108.800 -0.356 0.000 2.462 17 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.685 17 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.685 17 G C -1.766 172.743 174.900 -0.652 0.000 1.295 17 G CA -0.603 44.320 45.100 -0.295 0.000 0.941 17 G HN 0.441 nan 8.290 nan 0.000 0.554 18 Y N -0.759 119.602 120.300 0.102 0.000 2.609 18 Y HA 0.616 5.165 4.550 -0.003 0.000 0.350 18 Y C 0.337 176.295 175.900 0.097 0.000 1.050 18 Y CA -0.548 57.604 58.100 0.086 0.000 1.290 18 Y CB 1.764 40.273 38.460 0.082 0.000 1.094 18 Y HN 0.735 nan 8.280 nan 0.000 0.583 19 V N 1.066 121.063 119.914 0.137 0.000 3.114 19 V HA 0.877 4.995 4.120 -0.002 0.000 0.308 19 V C 0.603 176.743 176.094 0.077 0.000 1.168 19 V CA 0.201 62.560 62.300 0.099 0.000 1.015 19 V CB 1.606 33.469 31.823 0.066 0.000 1.050 19 V HN 0.824 nan 8.190 nan 0.000 0.433 20 G N 4.201 113.046 108.800 0.075 0.000 2.672 20 G HA2 -0.389 3.569 3.960 -0.002 0.000 0.324 20 G HA3 -0.389 3.569 3.960 -0.002 0.000 0.324 20 G C 0.883 175.844 174.900 0.101 0.000 1.286 20 G CA 1.056 46.206 45.100 0.083 0.000 1.004 20 G HN 0.929 nan 8.290 nan 0.000 0.548 21 N N 0.924 119.690 118.700 0.109 0.000 2.289 21 N HA -0.056 4.682 4.740 -0.002 0.000 0.184 21 N C 2.398 178.009 175.510 0.168 0.000 1.016 21 N CA 1.215 54.342 53.050 0.129 0.000 0.872 21 N CB -0.293 38.275 38.487 0.134 0.000 0.973 21 N HN 0.430 nan 8.380 nan 0.000 0.433 22 R N 0.864 121.465 120.500 0.168 0.000 2.091 22 R HA -0.010 4.328 4.340 -0.002 0.000 0.238 22 R C 1.895 178.378 176.300 0.304 0.000 1.136 22 R CA 1.137 57.346 56.100 0.181 0.000 0.959 22 R CB -0.767 29.527 30.300 -0.011 0.000 0.856 22 R HN 0.199 nan 8.270 nan 0.000 0.437 23 A N 0.257 123.225 122.820 0.247 0.000 2.067 23 A HA 0.135 4.453 4.320 -0.002 0.000 0.217 23 A C 2.061 179.742 177.584 0.162 0.000 1.156 23 A CA 1.373 53.550 52.037 0.232 0.000 0.683 23 A CB -0.082 19.024 19.000 0.176 0.000 0.808 23 A HN 0.343 nan 8.150 nan 0.000 0.455 24 A N -1.669 121.231 122.820 0.134 0.000 2.035 24 A HA 0.201 4.519 4.320 -0.002 0.000 0.208 24 A C 2.114 179.734 177.584 0.060 0.000 1.206 24 A CA 1.441 53.519 52.037 0.069 0.000 0.773 24 A CB -0.557 18.467 19.000 0.041 0.000 0.878 24 A HN 0.326 nan 8.150 nan 0.000 0.469 25 T N -0.127 114.498 114.554 0.119 0.000 2.590 25 T HA -0.103 4.246 4.350 -0.002 0.000 0.257 25 T C 1.641 176.432 174.700 0.152 0.000 1.080 25 T CA 1.639 63.813 62.100 0.123 0.000 1.180 25 T CB -0.576 68.380 68.868 0.148 0.000 0.865 25 T HN 0.383 nan 8.240 nan 0.000 0.403 26 F N 3.689 123.685 119.950 0.077 0.000 2.063 26 F HA -0.137 4.389 4.527 -0.002 0.000 0.298 26 F C -1.059 174.760 175.800 0.031 0.000 1.105 26 F CA 1.384 59.423 58.000 0.064 0.000 1.215 26 F CB -1.489 37.562 39.000 0.085 0.000 0.972 26 F HN 0.181 nan 8.300 nan 0.000 0.483 27 P HA -0.167 nan 4.420 nan 0.000 0.215 27 P C 2.168 179.336 177.300 -0.219 0.000 1.153 27 P CA 1.790 64.763 63.100 -0.212 0.000 0.853 27 P CB -0.157 31.508 31.700 -0.059 0.000 0.788 28 L N -1.184 119.946 121.223 -0.154 0.000 2.156 28 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 28 L C 2.696 179.545 176.870 -0.034 0.000 1.095 28 L CA 1.351 56.097 54.840 -0.155 0.000 0.770 28 L CB -0.774 41.145 42.059 -0.233 0.000 0.914 28 L HN -0.013 nan 8.230 nan 0.000 0.439 29 Q N -0.636 119.128 119.800 -0.061 0.000 2.020 29 Q HA -0.204 4.134 4.340 -0.002 0.000 0.202 29 Q C 2.367 178.291 176.000 -0.126 0.000 0.982 29 Q CA 1.674 57.450 55.803 -0.044 0.000 0.838 29 Q CB -0.278 28.465 28.738 0.009 0.000 0.899 29 Q HN 0.280 nan 8.270 nan 0.000 0.423 30 V N 1.136 120.863 119.914 -0.311 0.000 2.317 30 V HA -0.277 3.841 4.120 -0.002 0.000 0.251 30 V C 1.948 177.934 176.094 -0.180 0.000 1.065 30 V CA 1.668 63.767 62.300 -0.335 0.000 1.049 30 V CB -0.384 31.092 31.823 -0.578 0.000 0.651 30 V HN 0.376 nan 8.190 nan 0.000 0.450 31 L N -0.189 120.948 121.223 -0.142 0.000 2.627 31 L HA 0.268 4.606 4.340 -0.002 0.000 0.233 31 L C 1.596 178.398 176.870 -0.113 0.000 1.144 31 L CA 0.803 55.580 54.840 -0.106 0.000 0.892 31 L CB -0.279 41.696 42.059 -0.139 0.000 1.039 31 L HN 0.563 nan 8.230 nan 0.000 0.442 32 G N -0.767 107.968 108.800 -0.108 0.000 2.141 32 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.231 32 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.231 32 G C 0.052 174.786 174.900 -0.277 0.000 0.984 32 G CA -0.548 44.437 45.100 -0.191 0.000 0.660 32 G HN 0.154 nan 8.290 nan 0.000 0.525 33 F N 0.623 120.473 119.950 -0.166 0.000 2.396 33 F HA 0.564 5.089 4.527 -0.002 0.000 0.343 33 F C 0.932 176.688 175.800 -0.073 0.000 1.104 33 F CA -0.722 57.188 58.000 -0.149 0.000 1.161 33 F CB 1.312 40.186 39.000 -0.211 0.000 1.146 33 F HN -0.004 nan 8.300 nan 0.000 0.522 34 E N 3.946 124.227 120.200 0.135 0.000 1.856 34 E HA 0.201 4.550 4.350 -0.002 0.000 0.263 34 E C -0.687 176.019 176.600 0.175 0.000 1.137 34 E CA -0.031 56.439 56.400 0.117 0.000 1.007 34 E CB -0.147 29.601 29.700 0.081 0.000 1.117 34 E HN 0.495 nan 8.360 nan 0.000 0.438 35 I N 2.246 122.902 120.570 0.145 0.000 2.353 35 I HA 0.287 4.455 4.170 -0.002 0.000 0.293 35 I C -0.941 175.247 176.117 0.119 0.000 0.992 35 I CA -0.656 60.719 61.300 0.124 0.000 1.268 35 I CB 0.800 38.836 38.000 0.059 0.000 1.387 35 I HN 0.164 nan 8.210 nan 0.000 0.478 36 D N 7.604 128.081 120.400 0.129 0.000 2.256 36 D HA 0.494 5.132 4.640 -0.002 0.000 0.240 36 D C -0.537 175.787 176.300 0.041 0.000 1.062 36 D CA -0.092 53.973 54.000 0.108 0.000 0.832 36 D CB 2.044 42.960 40.800 0.194 0.000 1.135 36 D HN 0.612 nan 8.370 nan 0.000 0.484 37 A N 2.202 125.047 122.820 0.041 0.000 2.249 37 A HA 0.504 4.823 4.320 -0.002 0.000 0.314 37 A C -0.308 177.291 177.584 0.025 0.000 1.290 37 A CA -0.652 51.403 52.037 0.030 0.000 0.893 37 A CB 0.640 19.662 19.000 0.035 0.000 1.165 37 A HN 0.371 nan 8.150 nan 0.000 0.530 38 V N 4.472 124.405 119.914 0.032 0.000 2.364 38 V HA 0.152 4.271 4.120 -0.002 0.000 0.272 38 V C -0.292 175.846 176.094 0.072 0.000 1.036 38 V CA -0.858 61.474 62.300 0.054 0.000 0.880 38 V CB 0.878 32.740 31.823 0.066 0.000 0.991 38 V HN 0.821 nan 8.190 nan 0.000 0.460 39 N N 3.340 122.073 118.700 0.055 0.000 2.402 39 N HA 0.070 4.809 4.740 -0.002 0.000 0.252 39 N C 1.303 176.846 175.510 0.055 0.000 1.118 39 N CA 0.120 53.202 53.050 0.054 0.000 0.945 39 N CB 1.623 40.123 38.487 0.023 0.000 1.147 39 N HN 0.795 nan 8.380 nan 0.000 0.495 40 S N 0.714 116.417 115.700 0.005 0.000 2.515 40 S HA 0.033 4.502 4.470 -0.002 0.000 0.231 40 S C 0.782 175.234 174.600 -0.246 0.000 0.987 40 S CA 0.238 58.346 58.200 -0.154 0.000 0.936 40 S CB -0.234 62.752 63.200 -0.356 0.000 0.766 40 S HN 0.392 nan 8.310 nan 0.000 0.528 41 V N -2.060 117.769 119.914 -0.141 0.000 3.204 41 V HA 0.646 4.765 4.120 -0.002 0.000 0.298 41 V C -1.745 174.367 176.094 0.030 0.000 1.328 41 V CA -1.034 61.195 62.300 -0.118 0.000 1.035 41 V CB 1.784 33.331 31.823 -0.461 0.000 1.095 41 V HN 0.257 nan 8.190 nan 0.000 0.442 42 Q N 2.028 121.948 119.800 0.201 0.000 2.397 42 Q HA 0.625 4.963 4.340 -0.002 0.000 0.260 42 Q C -2.086 174.209 176.000 0.491 0.000 1.002 42 Q CA -0.444 55.536 55.803 0.295 0.000 0.716 42 Q CB 1.429 30.324 28.738 0.262 0.000 1.258 42 Q HN 0.792 nan 8.270 nan 0.000 0.477 43 F N 0.635 120.607 119.950 0.036 0.000 2.541 43 F HA 0.274 4.800 4.527 -0.002 0.000 0.331 43 F C 1.709 177.499 175.800 -0.017 0.000 1.057 43 F CA -0.719 57.305 58.000 0.040 0.000 0.975 43 F CB 1.949 40.983 39.000 0.057 0.000 1.246 43 F HN 0.763 nan 8.300 nan 0.000 0.484 44 S N 0.457 116.239 115.700 0.137 0.000 2.383 44 S HA -0.078 4.390 4.470 -0.002 0.000 0.227 44 S C 0.137 174.700 174.600 -0.061 0.000 1.026 44 S CA 0.867 59.071 58.200 0.007 0.000 0.981 44 S CB -0.499 62.682 63.200 -0.033 0.000 0.818 44 S HN 0.778 nan 8.310 nan 0.000 0.472 45 N N -0.032 118.669 118.700 0.002 0.000 3.227 45 N HA 0.127 4.866 4.740 -0.002 0.000 0.241 45 N C -1.179 174.367 175.510 0.060 0.000 1.480 45 N CA -0.623 52.345 53.050 -0.137 0.000 0.886 45 N CB 0.467 38.627 38.487 -0.546 0.000 1.406 45 N HN 0.397 nan 8.380 nan 0.000 0.514 46 H N -1.460 117.689 119.070 0.133 0.000 2.730 46 H HA 0.217 4.772 4.556 -0.002 0.000 0.376 46 H C 1.284 176.617 175.328 0.008 0.000 1.299 46 H CA 0.758 56.847 56.048 0.069 0.000 1.447 46 H CB 0.048 29.832 29.762 0.037 0.000 1.493 46 H HN 0.719 nan 8.280 nan 0.000 0.619 47 T N -2.830 111.682 114.554 -0.070 0.000 3.113 47 T HA 0.083 4.431 4.350 -0.002 0.000 0.256 47 T C 1.947 176.501 174.700 -0.243 0.000 1.131 47 T CA 0.260 61.944 62.100 -0.693 0.000 1.074 47 T CB -0.696 67.526 68.868 -1.075 0.000 0.944 47 T HN 0.741 nan 8.240 nan 0.000 0.516 48 G N -0.349 108.542 108.800 0.152 0.000 2.598 48 G HA2 0.129 4.087 3.960 -0.002 0.000 0.215 48 G HA3 0.129 4.087 3.960 -0.002 0.000 0.215 48 G C 0.067 175.027 174.900 0.100 0.000 1.131 48 G CA -0.206 44.935 45.100 0.069 0.000 0.785 48 G HN 0.544 nan 8.290 nan 0.000 0.539 49 Y N -0.814 119.601 120.300 0.193 0.000 2.299 49 Y HA 0.395 4.943 4.550 -0.003 0.000 0.335 49 Y C 1.806 177.831 175.900 0.209 0.000 1.287 49 Y CA -0.145 58.044 58.100 0.148 0.000 1.424 49 Y CB 1.177 39.688 38.460 0.086 0.000 1.326 49 Y HN 0.023 nan 8.280 nan 0.000 0.567 50 A N 0.582 123.564 122.820 0.270 0.000 1.933 50 A HA -0.120 4.198 4.320 -0.002 0.000 0.218 50 A C -0.032 177.386 177.584 -0.276 0.000 1.175 50 A CA 1.522 53.545 52.037 -0.022 0.000 0.628 50 A CB -0.812 18.130 19.000 -0.097 0.000 0.814 50 A HN 0.826 nan 8.150 nan 0.000 0.444 51 H N -3.668 115.529 119.070 0.211 0.000 2.731 51 H HA 0.563 5.118 4.556 -0.003 0.000 0.368 51 H C -0.753 174.736 175.328 0.269 0.000 1.168 51 H CA -0.420 55.660 56.048 0.053 0.000 1.181 51 H CB 0.903 30.634 29.762 -0.052 0.000 1.743 51 H HN 0.632 nan 8.280 nan 0.000 0.547 52 W N -0.964 120.380 121.300 0.073 0.000 3.074 52 W HA 0.777 5.436 4.660 -0.002 0.000 0.332 52 W C -1.952 174.464 176.519 -0.172 0.000 1.253 52 W CA -0.929 56.395 57.345 -0.036 0.000 1.180 52 W CB 1.157 30.640 29.460 0.038 0.000 1.445 52 W HN 0.430 nan 8.180 nan 0.000 0.573 53 K N 0.872 121.205 120.400 -0.112 0.000 2.542 53 K HA 0.865 5.184 4.320 -0.002 0.000 0.259 53 K C -0.324 176.047 176.600 -0.381 0.000 0.932 53 K CA -0.285 55.829 56.287 -0.289 0.000 0.820 53 K CB 1.487 33.879 32.500 -0.181 0.000 1.345 53 K HN 1.702 nan 8.250 nan 0.000 0.432 54 G N 1.022 109.534 108.800 -0.481 0.000 2.323 54 G HA2 0.378 4.336 3.960 -0.002 0.000 0.291 54 G HA3 0.378 4.336 3.960 -0.002 0.000 0.291 54 G C -1.991 172.865 174.900 -0.073 0.000 1.278 54 G CA -0.716 44.249 45.100 -0.225 0.000 0.860 54 G HN 0.464 nan 8.290 nan 0.000 0.504 55 Q N -0.980 118.939 119.800 0.199 0.000 2.351 55 Q HA 0.716 5.055 4.340 -0.002 0.000 0.273 55 Q C 0.165 176.362 176.000 0.329 0.000 1.077 55 Q CA -0.864 55.069 55.803 0.216 0.000 0.843 55 Q CB 2.527 31.342 28.738 0.129 0.000 1.367 55 Q HN 1.320 nan 8.270 nan 0.000 0.449 56 V N -1.017 119.029 119.914 0.220 0.000 2.975 56 V HA 0.687 4.806 4.120 -0.002 0.000 0.318 56 V C -0.906 175.229 176.094 0.068 0.000 1.077 56 V CA -1.127 61.242 62.300 0.114 0.000 1.000 56 V CB 1.452 33.315 31.823 0.067 0.000 1.066 56 V HN 0.686 nan 8.190 nan 0.000 0.452 57 L N 4.089 125.320 121.223 0.013 0.000 2.264 57 L HA 0.543 4.882 4.340 -0.002 0.000 0.289 57 L C 0.061 177.042 176.870 0.185 0.000 1.044 57 L CA 0.020 54.925 54.840 0.108 0.000 0.807 57 L CB 0.859 43.020 42.059 0.170 0.000 1.192 57 L HN 1.076 nan 8.230 nan 0.000 0.425 58 N N 1.546 120.363 118.700 0.195 0.000 2.445 58 N HA 0.182 4.920 4.740 -0.002 0.000 0.264 58 N C 0.780 176.441 175.510 0.252 0.000 1.227 58 N CA 0.011 53.195 53.050 0.224 0.000 0.963 58 N CB 0.782 39.343 38.487 0.123 0.000 1.188 58 N HN 0.558 nan 8.380 nan 0.000 0.491 59 S N -0.700 115.109 115.700 0.183 0.000 2.423 59 S HA -0.160 4.309 4.470 -0.002 0.000 0.231 59 S C 0.760 175.338 174.600 -0.037 0.000 1.014 59 S CA 0.875 59.062 58.200 -0.022 0.000 0.965 59 S CB -0.424 62.734 63.200 -0.071 0.000 0.785 59 S HN 0.613 nan 8.310 nan 0.000 0.495 60 D N 2.015 122.424 120.400 0.016 0.000 2.117 60 D HA -0.071 4.567 4.640 -0.002 0.000 0.197 60 D C 1.954 178.268 176.300 0.023 0.000 0.987 60 D CA 1.329 55.337 54.000 0.013 0.000 0.829 60 D CB -0.441 40.373 40.800 0.023 0.000 0.961 60 D HN 0.604 nan 8.370 nan 0.000 0.460 61 E N -0.020 120.210 120.200 0.050 0.000 2.110 61 E HA -0.132 4.216 4.350 -0.002 0.000 0.193 61 E C 2.015 178.647 176.600 0.052 0.000 0.988 61 E CA 0.218 56.654 56.400 0.060 0.000 0.804 61 E CB -0.055 29.697 29.700 0.086 0.000 0.745 61 E HN 0.099 nan 8.360 nan 0.000 0.458 62 L N 1.224 122.461 121.223 0.024 0.000 2.046 62 L HA -0.230 4.108 4.340 -0.002 0.000 0.208 62 L C 2.340 179.196 176.870 -0.023 0.000 1.077 62 L CA 1.880 56.694 54.840 -0.044 0.000 0.747 62 L CB -0.425 41.450 42.059 -0.307 0.000 0.896 62 L HN 0.070 nan 8.230 nan 0.000 0.432 63 Q N -0.693 119.089 119.800 -0.031 0.000 2.084 63 Q HA -0.244 4.094 4.340 -0.002 0.000 0.202 63 Q C 2.178 178.220 176.000 0.069 0.000 0.978 63 Q CA 1.876 57.697 55.803 0.029 0.000 0.844 63 Q CB -0.150 28.589 28.738 0.001 0.000 0.898 63 Q HN 0.635 nan 8.270 nan 0.000 0.426 64 E N 0.059 120.283 120.200 0.040 0.000 2.049 64 E HA -0.241 4.108 4.350 -0.002 0.000 0.198 64 E C 2.088 178.710 176.600 0.036 0.000 1.007 64 E CA 1.606 58.027 56.400 0.034 0.000 0.809 64 E CB -0.181 29.537 29.700 0.029 0.000 0.749 64 E HN 0.394 nan 8.360 nan 0.000 0.450 65 L N -0.228 121.026 121.223 0.052 0.000 2.042 65 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 65 L C 2.562 179.470 176.870 0.065 0.000 1.076 65 L CA 1.358 56.230 54.840 0.054 0.000 0.749 65 L CB -0.571 41.527 42.059 0.066 0.000 0.893 65 L HN 0.224 nan 8.230 nan 0.000 0.432 66 Y N 0.918 121.210 120.300 -0.013 0.000 2.224 66 Y HA -0.243 4.306 4.550 -0.003 0.000 0.289 66 Y C 2.441 178.342 175.900 0.001 0.000 1.146 66 Y CA 1.628 59.723 58.100 -0.008 0.000 1.182 66 Y CB -0.127 38.310 38.460 -0.038 0.000 0.983 66 Y HN 0.185 nan 8.280 nan 0.000 0.524 67 E N -0.460 119.675 120.200 -0.108 0.000 2.051 67 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 67 E C 2.468 178.968 176.600 -0.167 0.000 0.991 67 E CA 1.125 57.432 56.400 -0.156 0.000 0.799 67 E CB -0.696 28.982 29.700 -0.036 0.000 0.748 67 E HN 0.631 nan 8.360 nan 0.000 0.449 68 G N 1.243 109.986 108.800 -0.096 0.000 2.574 68 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.220 68 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.220 68 G C 1.527 176.363 174.900 -0.106 0.000 1.173 68 G CA 1.204 46.260 45.100 -0.073 0.000 0.772 68 G HN 0.127 nan 8.290 nan 0.000 0.585 69 L N -0.435 120.698 121.223 -0.150 0.000 2.093 69 L HA 0.041 4.380 4.340 -0.002 0.000 0.208 69 L C 2.914 179.647 176.870 -0.228 0.000 1.085 69 L CA 1.279 56.029 54.840 -0.150 0.000 0.755 69 L CB -0.364 41.645 42.059 -0.083 0.000 0.904 69 L HN 0.185 nan 8.230 nan 0.000 0.435 70 R N 0.645 120.908 120.500 -0.396 0.000 2.066 70 R HA -0.128 4.211 4.340 -0.002 0.000 0.232 70 R C 2.378 178.577 176.300 -0.170 0.000 1.131 70 R CA 1.255 57.158 56.100 -0.329 0.000 0.955 70 R CB -0.277 29.771 30.300 -0.421 0.000 0.851 70 R HN 0.253 nan 8.270 nan 0.000 0.432 71 L N 1.135 122.272 121.223 -0.143 0.000 2.089 71 L HA -0.247 4.091 4.340 -0.002 0.000 0.213 71 L C 1.525 178.353 176.870 -0.070 0.000 1.079 71 L CA 1.263 56.051 54.840 -0.086 0.000 0.758 71 L CB -0.493 41.525 42.059 -0.068 0.000 0.891 71 L HN 0.325 nan 8.230 nan 0.000 0.433 72 N N 0.017 118.671 118.700 -0.077 0.000 2.398 72 N HA -0.072 4.667 4.740 -0.002 0.000 0.188 72 N C 0.312 175.784 175.510 -0.064 0.000 1.122 72 N CA 0.224 53.239 53.050 -0.060 0.000 0.866 72 N CB -0.052 38.404 38.487 -0.051 0.000 0.970 72 N HN 0.248 nan 8.380 nan 0.000 0.462 73 N N -0.179 118.475 118.700 -0.077 0.000 2.754 73 N HA -0.182 4.556 4.740 -0.002 0.000 0.248 73 N C 0.228 175.689 175.510 -0.082 0.000 1.093 73 N CA 0.454 53.462 53.050 -0.071 0.000 0.699 73 N CB -1.198 37.257 38.487 -0.053 0.000 1.016 73 N HN 0.251 nan 8.380 nan 0.000 0.552 74 M N -0.570 118.974 119.600 -0.094 0.000 2.382 74 M HA 0.115 4.594 4.480 -0.002 0.000 0.247 74 M C 0.948 177.163 176.300 -0.142 0.000 1.104 74 M CA -0.014 55.218 55.300 -0.113 0.000 1.030 74 M CB 0.129 32.684 32.600 -0.076 0.000 1.424 74 M HN 0.336 nan 8.290 nan 0.000 0.486 75 N N 1.768 120.426 118.700 -0.069 0.000 2.747 75 N HA -0.018 4.721 4.740 -0.002 0.000 0.252 75 N C -0.545 175.000 175.510 0.058 0.000 1.352 75 N CA 0.388 53.487 53.050 0.082 0.000 0.960 75 N CB -0.760 37.759 38.487 0.054 0.000 1.303 75 N HN 0.155 nan 8.380 nan 0.000 0.518 76 K N 0.891 121.183 120.400 -0.180 0.000 2.507 76 K HA 0.433 4.752 4.320 -0.002 0.000 0.253 76 K C -1.720 174.686 176.600 -0.323 0.000 0.969 76 K CA -0.677 55.525 56.287 -0.142 0.000 0.908 76 K CB 0.421 32.854 32.500 -0.112 0.000 1.127 76 K HN 0.324 nan 8.250 nan 0.000 0.437 77 Y N 0.478 120.807 120.300 0.049 0.000 2.524 77 Y HA 0.303 4.851 4.550 -0.002 0.000 0.344 77 Y C 0.902 176.826 175.900 0.040 0.000 1.012 77 Y CA -0.817 57.322 58.100 0.065 0.000 1.068 77 Y CB 2.694 41.204 38.460 0.083 0.000 1.249 77 Y HN 0.718 nan 8.280 nan 0.000 0.468 78 D N 0.696 121.242 120.400 0.243 0.000 2.271 78 D HA -0.022 4.616 4.640 -0.002 0.000 0.206 78 D C -0.713 175.478 176.300 -0.181 0.000 0.967 78 D CA 1.407 55.439 54.000 0.052 0.000 0.867 78 D CB 0.430 41.316 40.800 0.143 0.000 0.960 78 D HN 0.365 nan 8.370 nan 0.000 0.509 79 Y N -0.712 119.715 120.300 0.212 0.000 2.562 79 Y HA 0.393 4.942 4.550 -0.002 0.000 0.345 79 Y C -0.356 175.593 175.900 0.083 0.000 1.045 79 Y CA -1.006 57.181 58.100 0.145 0.000 1.028 79 Y CB 2.062 40.581 38.460 0.099 0.000 1.297 79 Y HN -0.425 nan 8.280 nan 0.000 0.463 80 V N 3.167 123.239 119.914 0.263 0.000 2.604 80 V HA 0.533 4.652 4.120 -0.002 0.000 0.305 80 V C -1.348 174.910 176.094 0.273 0.000 1.043 80 V CA -0.756 61.623 62.300 0.132 0.000 0.888 80 V CB 2.150 33.939 31.823 -0.057 0.000 0.995 80 V HN 0.540 nan 8.190 nan 0.000 0.429 81 L N 4.947 126.268 121.223 0.163 0.000 2.372 81 L HA 0.843 5.181 4.340 -0.002 0.000 0.274 81 L C -0.008 176.970 176.870 0.179 0.000 0.988 81 L CA 0.322 55.261 54.840 0.164 0.000 0.833 81 L CB 1.947 44.035 42.059 0.049 0.000 1.236 81 L HN 0.907 nan 8.230 nan 0.000 0.410 82 T N 1.220 115.930 114.554 0.261 0.000 2.924 82 T HA 0.979 5.328 4.350 -0.002 0.000 0.291 82 T C -0.114 174.697 174.700 0.185 0.000 1.045 82 T CA -0.049 62.190 62.100 0.231 0.000 1.015 82 T CB 1.909 70.966 68.868 0.316 0.000 1.103 82 T HN 0.788 nan 8.240 nan 0.000 0.496 83 G N 0.125 109.033 108.800 0.179 0.000 3.137 83 G HA2 0.434 4.393 3.960 -0.002 0.000 0.196 83 G HA3 0.434 4.393 3.960 -0.002 0.000 0.196 83 G C -1.314 173.721 174.900 0.225 0.000 1.135 83 G CA -0.885 44.323 45.100 0.179 0.000 0.803 83 G HN 0.822 nan 8.290 nan 0.000 0.619 84 Y N 1.511 121.853 120.300 0.070 0.000 2.802 84 Y HA 0.450 4.999 4.550 -0.003 0.000 0.333 84 Y C 0.237 176.152 175.900 0.024 0.000 1.244 84 Y CA 0.638 58.771 58.100 0.054 0.000 1.558 84 Y CB 0.372 38.831 38.460 -0.001 0.000 1.233 84 Y HN 0.393 nan 8.280 nan 0.000 0.547 85 T N 5.363 119.673 114.554 -0.406 0.000 2.916 85 T HA 0.601 4.949 4.350 -0.002 0.000 0.298 85 T C 0.508 174.927 174.700 -0.467 0.000 1.031 85 T CA 0.005 61.839 62.100 -0.444 0.000 0.993 85 T CB 0.995 69.808 68.868 -0.092 0.000 1.045 85 T HN 0.819 nan 8.240 nan 0.000 0.454 86 R N 1.897 122.114 120.500 -0.471 0.000 2.189 86 R HA 0.457 4.796 4.340 -0.002 0.000 0.203 86 R C 0.803 177.048 176.300 -0.091 0.000 1.012 86 R CA 1.394 57.344 56.100 -0.249 0.000 1.015 86 R CB -1.065 29.108 30.300 -0.213 0.000 0.938 86 R HN 0.900 nan 8.270 nan 0.000 0.472 87 D N -0.088 120.265 120.400 -0.079 0.000 2.256 87 D HA 0.509 5.148 4.640 -0.002 0.000 0.240 87 D C 1.250 177.577 176.300 0.045 0.000 1.062 87 D CA 0.162 54.169 54.000 0.012 0.000 0.832 87 D CB 1.256 42.087 40.800 0.051 0.000 1.135 87 D HN 0.537 nan 8.370 nan 0.000 0.484 88 K N 0.495 120.911 120.400 0.027 0.000 2.063 88 K HA -0.118 4.200 4.320 -0.002 0.000 0.208 88 K C 2.487 179.092 176.600 0.007 0.000 1.048 88 K CA 2.107 58.397 56.287 0.004 0.000 0.928 88 K CB -0.907 31.596 32.500 0.004 0.000 0.713 88 K HN 0.515 nan 8.250 nan 0.000 0.442 89 S N -0.735 114.985 115.700 0.033 0.000 2.359 89 S HA -0.148 4.320 4.470 -0.002 0.000 0.223 89 S C 1.800 176.419 174.600 0.031 0.000 1.039 89 S CA 1.653 59.870 58.200 0.028 0.000 1.042 89 S CB -0.491 62.737 63.200 0.046 0.000 0.915 89 S HN 0.570 nan 8.310 nan 0.000 0.439 90 F N 1.410 121.324 119.950 -0.060 0.000 2.091 90 F HA -0.116 4.410 4.527 -0.002 0.000 0.299 90 F C 1.990 177.733 175.800 -0.095 0.000 1.103 90 F CA 1.633 59.591 58.000 -0.070 0.000 1.228 90 F CB -0.484 38.474 39.000 -0.070 0.000 0.984 90 F HN 0.275 nan 8.300 nan 0.000 0.477 91 L N 0.514 121.804 121.223 0.111 0.000 2.012 91 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 91 L C 2.487 179.274 176.870 -0.138 0.000 1.073 91 L CA 2.107 56.919 54.840 -0.046 0.000 0.748 91 L CB -1.426 40.544 42.059 -0.149 0.000 0.891 91 L HN 0.163 nan 8.230 nan 0.000 0.431 92 A N -1.110 121.639 122.820 -0.118 0.000 1.908 92 A HA -0.283 4.035 4.320 -0.002 0.000 0.218 92 A C 2.328 179.814 177.584 -0.163 0.000 1.181 92 A CA 2.233 54.196 52.037 -0.124 0.000 0.627 92 A CB -0.699 18.250 19.000 -0.086 0.000 0.818 92 A HN 0.528 nan 8.150 nan 0.000 0.445 93 M N -0.154 119.322 119.600 -0.207 0.000 2.159 93 M HA -0.089 4.389 4.480 -0.002 0.000 0.263 93 M C 1.882 177.983 176.300 -0.331 0.000 1.063 93 M CA 1.668 56.804 55.300 -0.274 0.000 1.110 93 M CB -0.580 31.813 32.600 -0.344 0.000 1.374 93 M HN 0.127 nan 8.290 nan 0.000 0.411 94 V N -0.932 118.765 119.914 -0.361 0.000 2.287 94 V HA -0.288 3.830 4.120 -0.002 0.000 0.248 94 V C 2.366 178.291 176.094 -0.280 0.000 1.053 94 V CA 1.871 63.981 62.300 -0.317 0.000 1.027 94 V CB -1.017 30.685 31.823 -0.202 0.000 0.646 94 V HN 0.394 nan 8.190 nan 0.000 0.447 95 V N 0.406 120.190 119.914 -0.216 0.000 2.252 95 V HA -0.328 3.790 4.120 -0.002 0.000 0.249 95 V C 2.331 178.306 176.094 -0.199 0.000 1.056 95 V CA 2.441 64.632 62.300 -0.181 0.000 1.022 95 V CB -0.789 30.962 31.823 -0.121 0.000 0.641 95 V HN 0.595 nan 8.190 nan 0.000 0.445 96 D N -0.204 120.077 120.400 -0.199 0.000 2.123 96 D HA -0.152 4.487 4.640 -0.002 0.000 0.196 96 D C 2.056 178.193 176.300 -0.271 0.000 0.992 96 D CA 1.482 55.366 54.000 -0.194 0.000 0.833 96 D CB -0.263 40.436 40.800 -0.168 0.000 0.954 96 D HN 0.430 nan 8.370 nan 0.000 0.455 97 I N 0.607 120.953 120.570 -0.373 0.000 2.163 97 I HA -0.247 3.922 4.170 -0.002 0.000 0.243 97 I C 2.475 178.343 176.117 -0.415 0.000 1.085 97 I CA 0.702 61.671 61.300 -0.552 0.000 1.347 97 I CB -0.187 37.445 38.000 -0.612 0.000 1.044 97 I HN -0.111 nan 8.210 nan 0.000 0.408 98 V N 0.113 119.810 119.914 -0.363 0.000 2.295 98 V HA -0.284 3.834 4.120 -0.002 0.000 0.246 98 V C 2.503 178.474 176.094 -0.204 0.000 1.049 98 V CA 1.597 63.697 62.300 -0.334 0.000 1.024 98 V CB -0.780 30.726 31.823 -0.529 0.000 0.648 98 V HN 0.435 nan 8.190 nan 0.000 0.447 99 Q N 0.042 119.738 119.800 -0.173 0.000 2.047 99 Q HA -0.318 4.020 4.340 -0.002 0.000 0.211 99 Q C 2.316 178.266 176.000 -0.083 0.000 1.005 99 Q CA 2.544 58.285 55.803 -0.102 0.000 0.866 99 Q CB -0.422 28.261 28.738 -0.091 0.000 0.938 99 Q HN 0.809 nan 8.270 nan 0.000 0.414 100 E N 0.045 120.178 120.200 -0.111 0.000 2.072 100 E HA -0.129 4.220 4.350 -0.002 0.000 0.191 100 E C 2.243 178.840 176.600 -0.005 0.000 0.985 100 E CA 0.554 56.923 56.400 -0.052 0.000 0.801 100 E CB -0.049 29.622 29.700 -0.047 0.000 0.750 100 E HN 0.276 nan 8.360 nan 0.000 0.452 101 L N 0.634 121.837 121.223 -0.033 0.000 2.131 101 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 101 L C 2.517 179.404 176.870 0.028 0.000 1.092 101 L CA 1.184 56.052 54.840 0.045 0.000 0.759 101 L CB -0.351 41.741 42.059 0.055 0.000 0.903 101 L HN 0.088 nan 8.230 nan 0.000 0.435 102 K N -0.221 120.173 120.400 -0.010 0.000 2.148 102 K HA -0.190 4.129 4.320 -0.002 0.000 0.204 102 K C 2.125 178.730 176.600 0.007 0.000 1.050 102 K CA 1.191 57.479 56.287 0.001 0.000 0.942 102 K CB -0.084 32.413 32.500 -0.006 0.000 0.724 102 K HN 0.391 nan 8.250 nan 0.000 0.446 103 Q N 0.494 120.298 119.800 0.005 0.000 2.119 103 Q HA -0.190 4.148 4.340 -0.002 0.000 0.201 103 Q C 2.163 178.175 176.000 0.019 0.000 0.972 103 Q CA 1.262 57.072 55.803 0.011 0.000 0.847 103 Q CB 0.062 28.805 28.738 0.008 0.000 0.903 103 Q HN 0.158 nan 8.270 nan 0.000 0.433 104 Q N 0.752 120.572 119.800 0.032 0.000 2.084 104 Q HA -0.098 4.240 4.340 -0.002 0.000 0.202 104 Q C -0.187 175.828 176.000 0.026 0.000 0.978 104 Q CA 1.147 56.972 55.803 0.037 0.000 0.844 104 Q CB 0.242 29.019 28.738 0.065 0.000 0.898 104 Q HN 0.075 nan 8.270 nan 0.000 0.426 105 N N -0.977 117.739 118.700 0.028 0.000 2.549 105 N HA 0.257 4.995 4.740 -0.002 0.000 0.281 105 N C -2.613 172.904 175.510 0.012 0.000 1.084 105 N CA -1.983 51.078 53.050 0.017 0.000 0.862 105 N CB 1.792 40.291 38.487 0.022 0.000 1.333 105 N HN -0.145 nan 8.380 nan 0.000 0.523 106 P HA 0.128 nan 4.420 nan 0.000 0.236 106 P C 0.508 177.809 177.300 0.003 0.000 1.177 106 P CA 0.608 63.712 63.100 0.007 0.000 0.773 106 P CB 0.382 32.086 31.700 0.007 0.000 0.878 107 R N -0.788 119.709 120.500 -0.006 0.000 2.310 107 R HA 0.181 4.519 4.340 -0.002 0.000 0.202 107 R C 0.710 176.978 176.300 -0.053 0.000 0.933 107 R CA -0.324 55.764 56.100 -0.021 0.000 1.054 107 R CB -0.648 29.639 30.300 -0.021 0.000 0.985 107 R HN 0.212 nan 8.270 nan 0.000 0.489 108 L N 1.416 122.616 121.223 -0.038 0.000 2.499 108 L HA 0.039 4.377 4.340 -0.002 0.000 0.273 108 L C -0.432 176.403 176.870 -0.058 0.000 1.195 108 L CA 0.030 54.833 54.840 -0.060 0.000 0.882 108 L CB 0.728 42.791 42.059 0.007 0.000 1.133 108 L HN -0.162 nan 8.230 nan 0.000 0.483 109 V N 6.575 126.390 119.914 -0.165 0.000 2.364 109 V HA 0.114 4.233 4.120 -0.002 0.000 0.272 109 V C -0.342 175.880 176.094 0.213 0.000 1.036 109 V CA -0.304 61.995 62.300 -0.001 0.000 0.880 109 V CB 0.800 32.608 31.823 -0.026 0.000 0.991 109 V HN 0.606 nan 8.190 nan 0.000 0.460 110 Y N 5.243 125.585 120.300 0.070 0.000 2.425 110 Y HA 0.492 5.041 4.550 -0.003 0.000 0.347 110 Y C -0.092 175.870 175.900 0.104 0.000 0.976 110 Y CA -0.881 57.268 58.100 0.082 0.000 1.190 110 Y CB 1.201 39.687 38.460 0.043 0.000 1.136 110 Y HN 0.432 nan 8.280 nan 0.000 0.517 111 V N 7.480 127.504 119.914 0.184 0.000 2.368 111 V HA 0.089 4.208 4.120 -0.002 0.000 0.266 111 V C -0.067 175.900 176.094 -0.211 0.000 1.045 111 V CA -0.662 61.613 62.300 -0.041 0.000 0.899 111 V CB 0.496 32.355 31.823 0.059 0.000 1.006 111 V HN 0.903 nan 8.190 nan 0.000 0.470 112 C N 4.990 124.020 119.300 -0.450 0.000 2.322 112 C HA 0.594 5.053 4.460 -0.002 0.000 0.324 112 C C -0.212 174.706 174.990 -0.119 0.000 1.284 112 C CA -0.555 58.261 59.018 -0.337 0.000 1.606 112 C CB 0.634 28.047 27.740 -0.545 0.000 2.251 112 C HN 0.910 nan 8.230 nan 0.000 0.502 113 D N 7.176 127.571 120.400 -0.009 0.000 2.443 113 D HA 0.378 5.017 4.640 -0.002 0.000 0.221 113 D C -2.219 174.070 176.300 -0.018 0.000 1.097 113 D CA -1.943 52.047 54.000 -0.017 0.000 0.865 113 D CB 1.391 42.206 40.800 0.024 0.000 1.034 113 D HN 0.479 nan 8.370 nan 0.000 0.511 114 P HA 0.082 nan 4.420 nan 0.000 0.247 114 P C -0.413 176.652 177.300 -0.391 0.000 1.756 114 P CA -0.408 62.415 63.100 -0.462 0.000 1.117 114 P CB 0.284 31.671 31.700 -0.522 0.000 1.869 115 V N 4.851 124.681 119.914 -0.140 0.000 2.427 115 V HA 0.110 4.229 4.120 -0.002 0.000 0.268 115 V C 1.537 177.671 176.094 0.067 0.000 1.046 115 V CA 0.397 62.722 62.300 0.042 0.000 0.970 115 V CB 0.666 32.638 31.823 0.249 0.000 1.001 115 V HN 0.383 nan 8.190 nan 0.000 0.476 116 L N 3.703 124.933 121.223 0.012 0.000 2.815 116 L HA 0.661 5.000 4.340 -0.002 0.000 0.241 116 L C 1.000 177.907 176.870 0.062 0.000 1.047 116 L CA 0.700 55.560 54.840 0.034 0.000 0.939 116 L CB 0.655 42.640 42.059 -0.123 0.000 1.490 116 L HN 0.818 nan 8.230 nan 0.000 0.510 117 G N -1.336 107.402 108.800 -0.103 0.000 2.325 117 G HA2 0.366 4.324 3.960 -0.002 0.000 0.295 117 G HA3 0.366 4.324 3.960 -0.002 0.000 0.295 117 G C -2.390 172.155 174.900 -0.592 0.000 1.274 117 G CA -0.243 44.511 45.100 -0.577 0.000 0.857 117 G HN -0.157 nan 8.290 nan 0.000 0.499 118 D N -1.093 118.801 120.400 -0.844 0.000 2.671 118 D HA 0.330 4.969 4.640 -0.002 0.000 0.273 118 D C -0.965 174.930 176.300 -0.675 0.000 1.264 118 D CA -0.559 53.110 54.000 -0.551 0.000 0.788 118 D CB 1.876 42.452 40.800 -0.373 0.000 1.324 118 D HN 0.307 nan 8.370 nan 0.000 0.424 119 K N 1.304 121.474 120.400 -0.384 0.000 2.333 119 K HA 0.223 4.541 4.320 -0.002 0.000 0.241 119 K C 1.013 177.499 176.600 -0.189 0.000 1.193 119 K CA -0.202 55.895 56.287 -0.315 0.000 1.142 119 K CB -0.286 32.115 32.500 -0.165 0.000 1.731 119 K HN 0.544 nan 8.250 nan 0.000 0.344 120 W N 1.919 123.102 121.300 -0.194 0.000 2.747 120 W HA -0.155 4.504 4.660 -0.002 0.000 0.244 120 W C 0.939 177.411 176.519 -0.079 0.000 1.270 120 W CA 1.205 58.489 57.345 -0.102 0.000 1.333 120 W CB -0.853 28.564 29.460 -0.071 0.000 1.139 120 W HN 0.725 nan 8.180 nan 0.000 0.662 121 D N -3.903 116.447 120.400 -0.084 0.000 2.245 121 D HA 0.330 4.968 4.640 -0.002 0.000 0.083 121 D C 1.808 178.080 176.300 -0.047 0.000 1.462 121 D CA 0.693 54.660 54.000 -0.056 0.000 1.234 121 D CB -0.808 39.963 40.800 -0.049 0.000 2.638 121 D HN 0.656 nan 8.370 nan 0.000 0.203 122 G N -1.066 107.706 108.800 -0.048 0.000 2.571 122 G HA2 0.476 4.435 3.960 -0.002 0.000 0.204 122 G HA3 0.476 4.435 3.960 -0.002 0.000 0.204 122 G C 0.803 175.683 174.900 -0.033 0.000 1.315 122 G CA 1.585 46.670 45.100 -0.025 0.000 0.593 122 G HN 0.981 nan 8.290 nan 0.000 1.002 123 E N 1.088 121.256 120.200 -0.053 0.000 2.344 123 E HA 0.554 4.903 4.350 -0.002 0.000 0.270 123 E C 0.536 177.023 176.600 -0.189 0.000 1.021 123 E CA -0.172 56.186 56.400 -0.071 0.000 0.887 123 E CB 0.485 30.153 29.700 -0.053 0.000 0.997 123 E HN 0.691 nan 8.360 nan 0.000 0.429 124 G N -0.242 108.392 108.800 -0.277 0.000 2.444 124 G HA2 0.588 4.546 3.960 -0.002 0.000 0.268 124 G HA3 0.588 4.546 3.960 -0.002 0.000 0.268 124 G C 0.166 174.591 174.900 -0.792 0.000 1.203 124 G CA 0.567 45.155 45.100 -0.854 0.000 0.835 124 G HN 1.257 nan 8.290 nan 0.000 0.543 125 S N 1.396 116.538 115.700 -0.929 0.000 2.571 125 S HA 0.640 5.108 4.470 -0.002 0.000 0.284 125 S C 0.115 174.534 174.600 -0.301 0.000 1.128 125 S CA -0.716 57.246 58.200 -0.396 0.000 0.970 125 S CB 0.963 64.049 63.200 -0.189 0.000 1.039 125 S HN 0.542 nan 8.310 nan 0.000 0.485 126 M N 2.759 122.390 119.600 0.052 0.000 2.239 126 M HA 0.153 4.631 4.480 -0.002 0.000 0.348 126 M C -0.271 176.137 176.300 0.180 0.000 1.239 126 M CA 0.201 55.600 55.300 0.164 0.000 1.114 126 M CB 0.190 32.910 32.600 0.200 0.000 1.641 126 M HN 0.829 nan 8.290 nan 0.000 0.453 127 Y N 1.907 122.279 120.300 0.120 0.000 2.462 127 Y HA 0.275 4.824 4.550 -0.002 0.000 0.261 127 Y C 0.430 176.430 175.900 0.167 0.000 1.146 127 Y CA -0.179 57.976 58.100 0.091 0.000 1.283 127 Y CB 0.304 38.789 38.460 0.041 0.000 1.090 127 Y HN 0.276 nan 8.280 nan 0.000 0.526 128 V N 0.764 120.871 119.914 0.322 0.000 2.876 128 V HA 0.384 4.503 4.120 -0.002 0.000 0.312 128 V C -2.261 173.940 176.094 0.178 0.000 1.085 128 V CA -2.473 59.986 62.300 0.265 0.000 0.945 128 V CB 2.159 34.154 31.823 0.287 0.000 1.017 128 V HN -0.146 nan 8.190 nan 0.000 0.428 129 P HA 0.032 nan 4.420 nan 0.000 0.264 129 P C 0.726 178.087 177.300 0.102 0.000 1.179 129 P CA 0.370 63.534 63.100 0.105 0.000 0.763 129 P CB 0.677 32.427 31.700 0.082 0.000 0.806 130 E N 1.867 122.118 120.200 0.085 0.000 2.106 130 E HA -0.205 4.144 4.350 -0.002 0.000 0.192 130 E C 1.121 177.761 176.600 0.066 0.000 0.984 130 E CA 1.068 57.513 56.400 0.074 0.000 0.806 130 E CB -0.029 29.707 29.700 0.060 0.000 0.750 130 E HN 0.552 nan 8.360 nan 0.000 0.458 131 D N 0.445 120.880 120.400 0.058 0.000 2.351 131 D HA -0.192 4.447 4.640 -0.002 0.000 0.216 131 D C 1.872 178.204 176.300 0.052 0.000 0.968 131 D CA 0.481 54.509 54.000 0.046 0.000 0.899 131 D CB -0.192 40.630 40.800 0.035 0.000 0.907 131 D HN 0.246 nan 8.370 nan 0.000 0.514 132 L N -0.036 121.235 121.223 0.080 0.000 2.141 132 L HA -0.096 4.242 4.340 -0.002 0.000 0.209 132 L C 2.422 179.399 176.870 0.177 0.000 1.094 132 L CA 0.475 55.379 54.840 0.105 0.000 0.763 132 L CB -0.553 41.607 42.059 0.170 0.000 0.908 132 L HN 0.046 nan 8.230 nan 0.000 0.437 133 L N 0.529 121.848 121.223 0.159 0.000 1.990 133 L HA -0.175 4.164 4.340 -0.002 0.000 0.213 133 L C -0.440 176.499 176.870 0.115 0.000 1.072 133 L CA 2.352 57.275 54.840 0.139 0.000 0.755 133 L CB -1.684 40.404 42.059 0.048 0.000 0.889 133 L HN 0.143 nan 8.230 nan 0.000 0.432 134 P HA -0.139 nan 4.420 nan 0.000 0.215 134 P C 2.074 179.395 177.300 0.035 0.000 1.153 134 P CA 1.615 64.739 63.100 0.040 0.000 0.853 134 P CB -0.071 31.642 31.700 0.022 0.000 0.788 135 V N -1.750 118.171 119.914 0.012 0.000 2.332 135 V HA -0.286 3.832 4.120 -0.002 0.000 0.248 135 V C 2.213 178.279 176.094 -0.047 0.000 1.055 135 V CA 1.823 64.093 62.300 -0.051 0.000 1.038 135 V CB -1.468 30.277 31.823 -0.129 0.000 0.651 135 V HN 0.085 nan 8.190 nan 0.000 0.450 136 Y N 0.554 120.858 120.300 0.008 0.000 2.114 136 Y HA -0.211 4.337 4.550 -0.003 0.000 0.284 136 Y C 2.667 178.562 175.900 -0.008 0.000 1.143 136 Y CA 1.818 59.920 58.100 0.004 0.000 1.135 136 Y CB -0.180 38.277 38.460 -0.006 0.000 0.980 136 Y HN 0.131 nan 8.280 nan 0.000 0.499 137 K N 0.027 120.522 120.400 0.159 0.000 2.032 137 K HA -0.238 4.080 4.320 -0.002 0.000 0.209 137 K C 1.791 178.421 176.600 0.051 0.000 1.048 137 K CA 2.160 58.489 56.287 0.071 0.000 0.927 137 K CB -0.263 32.259 32.500 0.035 0.000 0.712 137 K HN 0.438 nan 8.250 nan 0.000 0.441 138 E N -0.193 120.032 120.200 0.041 0.000 2.216 138 E HA -0.058 4.291 4.350 -0.002 0.000 0.192 138 E C 1.946 178.557 176.600 0.019 0.000 0.973 138 E CA 0.571 56.985 56.400 0.022 0.000 0.851 138 E CB 0.532 30.239 29.700 0.011 0.000 0.804 138 E HN -0.012 nan 8.360 nan 0.000 0.477 139 K N -0.595 119.813 120.400 0.015 0.000 2.286 139 K HA 0.137 4.455 4.320 -0.002 0.000 0.203 139 K C 2.100 178.719 176.600 0.031 0.000 1.078 139 K CA 0.567 56.855 56.287 0.002 0.000 0.957 139 K CB -0.231 32.248 32.500 -0.035 0.000 1.018 139 K HN -0.063 nan 8.250 nan 0.000 0.484 140 V N 1.129 121.071 119.914 0.046 0.000 2.273 140 V HA -0.127 3.991 4.120 -0.002 0.000 0.242 140 V C 2.333 178.531 176.094 0.173 0.000 1.035 140 V CA 1.575 63.953 62.300 0.129 0.000 1.013 140 V CB -0.522 31.366 31.823 0.108 0.000 0.652 140 V HN 0.147 nan 8.190 nan 0.000 0.452 141 V N 0.621 120.623 119.914 0.147 0.000 2.287 141 V HA -0.158 3.960 4.120 -0.002 0.000 0.248 141 V C 0.052 176.177 176.094 0.052 0.000 1.053 141 V CA 2.507 64.851 62.300 0.073 0.000 1.027 141 V CB -2.012 29.837 31.823 0.043 0.000 0.646 141 V HN 0.497 nan 8.190 nan 0.000 0.447 142 P HA -0.137 nan 4.420 nan 0.000 0.220 142 P C 1.673 179.014 177.300 0.069 0.000 1.144 142 P CA 1.128 64.257 63.100 0.049 0.000 0.800 142 P CB 0.006 31.730 31.700 0.040 0.000 0.772 143 L N -1.485 119.803 121.223 0.109 0.000 2.249 143 L HA 0.243 4.581 4.340 -0.002 0.000 0.207 143 L C 1.117 178.131 176.870 0.240 0.000 1.090 143 L CA 0.265 55.205 54.840 0.166 0.000 0.802 143 L CB -1.481 40.690 42.059 0.187 0.000 0.947 143 L HN -0.221 nan 8.230 nan 0.000 0.453 144 A N -0.525 122.386 122.820 0.151 0.000 2.445 144 A HA 0.118 4.436 4.320 -0.002 0.000 0.242 144 A C 0.629 178.202 177.584 -0.019 0.000 1.075 144 A CA 0.313 52.297 52.037 -0.089 0.000 0.777 144 A CB -0.031 18.763 19.000 -0.343 0.000 1.013 144 A HN 0.436 nan 8.150 nan 0.000 0.493 145 D N 0.044 120.436 120.400 -0.015 0.000 2.388 145 D HA 0.248 4.886 4.640 -0.002 0.000 0.208 145 D C -0.166 176.140 176.300 0.010 0.000 1.035 145 D CA 0.673 54.693 54.000 0.032 0.000 0.875 145 D CB 0.291 41.139 40.800 0.081 0.000 0.984 145 D HN 0.479 nan 8.370 nan 0.000 0.508 146 I N 1.723 122.265 120.570 -0.046 0.000 2.534 146 I HA 0.352 4.520 4.170 -0.002 0.000 0.288 146 I C -0.994 175.053 176.117 -0.117 0.000 1.077 146 I CA -0.998 60.279 61.300 -0.038 0.000 1.051 146 I CB 2.272 40.290 38.000 0.030 0.000 1.234 146 I HN -0.131 nan 8.210 nan 0.000 0.425 147 I N 2.203 122.706 120.570 -0.112 0.000 2.892 147 I HA 0.744 4.913 4.170 -0.002 0.000 0.306 147 I C -0.160 175.882 176.117 -0.125 0.000 1.078 147 I CA -0.472 60.745 61.300 -0.139 0.000 1.032 147 I CB 2.580 40.487 38.000 -0.155 0.000 1.229 147 I HN 0.599 nan 8.210 nan 0.000 0.435 148 T N 0.349 114.818 114.554 -0.142 0.000 3.839 148 T HA 0.442 4.791 4.350 -0.002 0.000 0.230 148 T C -2.716 171.855 174.700 -0.215 0.000 1.095 148 T CA -1.188 60.802 62.100 -0.185 0.000 1.470 148 T CB -0.010 68.763 68.868 -0.157 0.000 0.881 148 T HN 0.530 nan 8.240 nan 0.000 0.637 149 P HA 0.251 nan 4.420 nan 0.000 0.274 149 P C -0.100 177.089 177.300 -0.184 0.000 1.231 149 P CA -0.260 62.728 63.100 -0.188 0.000 0.790 149 P CB 0.927 32.514 31.700 -0.188 0.000 0.951 150 N N 0.922 119.535 118.700 -0.146 0.000 2.328 150 N HA -0.011 4.728 4.740 -0.002 0.000 0.277 150 N C 1.277 176.735 175.510 -0.085 0.000 1.286 150 N CA -0.174 52.809 53.050 -0.113 0.000 0.949 150 N CB -0.457 37.987 38.487 -0.072 0.000 1.136 150 N HN 0.470 nan 8.380 nan 0.000 0.550 151 Q N -1.485 118.288 119.800 -0.045 0.000 2.020 151 Q HA -0.143 4.195 4.340 -0.002 0.000 0.202 151 Q C 1.665 177.660 176.000 -0.009 0.000 0.982 151 Q CA 1.214 56.998 55.803 -0.032 0.000 0.838 151 Q CB -0.276 28.456 28.738 -0.010 0.000 0.899 151 Q HN 0.617 nan 8.270 nan 0.000 0.423 152 F N 1.764 121.632 119.950 -0.136 0.000 2.120 152 F HA -0.221 4.305 4.527 -0.002 0.000 0.300 152 F C 1.761 177.470 175.800 -0.153 0.000 1.095 152 F CA 2.104 60.016 58.000 -0.147 0.000 1.249 152 F CB -0.095 38.801 39.000 -0.174 0.000 0.995 152 F HN 0.175 nan 8.300 nan 0.000 0.480 153 E N -0.272 119.805 120.200 -0.204 0.000 2.152 153 E HA -0.100 4.248 4.350 -0.002 0.000 0.192 153 E C 2.323 178.753 176.600 -0.282 0.000 0.983 153 E CA 0.912 57.128 56.400 -0.308 0.000 0.818 153 E CB -0.378 29.189 29.700 -0.221 0.000 0.758 153 E HN 0.456 nan 8.360 nan 0.000 0.467 154 A N 1.177 123.871 122.820 -0.210 0.000 1.969 154 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 154 A C 1.872 179.342 177.584 -0.189 0.000 1.169 154 A CA 1.312 53.242 52.037 -0.179 0.000 0.635 154 A CB -0.267 18.649 19.000 -0.139 0.000 0.810 154 A HN 0.148 nan 8.150 nan 0.000 0.445 155 E N -0.205 119.861 120.200 -0.224 0.000 2.072 155 E HA -0.086 4.262 4.350 -0.002 0.000 0.190 155 E C 1.947 178.393 176.600 -0.256 0.000 0.982 155 E CA 0.942 57.211 56.400 -0.220 0.000 0.803 155 E CB -0.244 29.329 29.700 -0.211 0.000 0.755 155 E HN 0.599 nan 8.360 nan 0.000 0.453 156 L N 0.651 121.643 121.223 -0.385 0.000 2.017 156 L HA -0.199 4.139 4.340 -0.002 0.000 0.208 156 L C 2.405 179.144 176.870 -0.219 0.000 1.073 156 L CA 0.999 55.626 54.840 -0.355 0.000 0.745 156 L CB -0.287 41.468 42.059 -0.507 0.000 0.894 156 L HN 0.173 nan 8.230 nan 0.000 0.432 157 L N -0.783 120.316 121.223 -0.207 0.000 2.291 157 L HA -0.115 4.223 4.340 -0.002 0.000 0.214 157 L C 2.499 179.308 176.870 -0.103 0.000 1.120 157 L CA 1.164 55.922 54.840 -0.138 0.000 0.799 157 L CB -0.321 41.651 42.059 -0.145 0.000 0.925 157 L HN 0.361 nan 8.230 nan 0.000 0.446 158 S N -1.983 113.649 115.700 -0.114 0.000 2.502 158 S HA 0.252 4.721 4.470 -0.002 0.000 0.215 158 S C 1.666 176.222 174.600 -0.073 0.000 1.009 158 S CA 0.367 58.516 58.200 -0.084 0.000 0.908 158 S CB 0.894 64.042 63.200 -0.087 0.000 0.801 158 S HN 0.453 nan 8.310 nan 0.000 0.505 159 G N 2.109 110.856 108.800 -0.089 0.000 2.550 159 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.233 159 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.233 159 G C 0.314 175.171 174.900 -0.072 0.000 1.170 159 G CA 0.104 45.161 45.100 -0.072 0.000 0.693 159 G HN 0.595 nan 8.290 nan 0.000 0.512 160 R N 0.870 121.327 120.500 -0.072 0.000 2.594 160 R HA 0.490 4.828 4.340 -0.002 0.000 0.272 160 R C 0.198 176.438 176.300 -0.100 0.000 1.074 160 R CA -0.100 55.959 56.100 -0.068 0.000 1.105 160 R CB 0.540 30.805 30.300 -0.058 0.000 1.008 160 R HN 0.212 nan 8.270 nan 0.000 0.472 161 K N 1.858 122.195 120.400 -0.104 0.000 2.174 161 K HA 0.327 4.645 4.320 -0.002 0.000 0.275 161 K C -0.584 175.855 176.600 -0.268 0.000 1.015 161 K CA -0.112 56.057 56.287 -0.196 0.000 0.933 161 K CB 0.829 33.225 32.500 -0.173 0.000 1.025 161 K HN 0.402 nan 8.250 nan 0.000 0.463 162 I N 4.523 124.870 120.570 -0.371 0.000 2.382 162 I HA 0.218 4.386 4.170 -0.002 0.000 0.286 162 I C 0.114 176.021 176.117 -0.350 0.000 1.002 162 I CA -0.476 60.668 61.300 -0.260 0.000 1.135 162 I CB 1.139 39.053 38.000 -0.143 0.000 1.288 162 I HN 0.733 nan 8.210 nan 0.000 0.448 163 H N 2.977 122.048 119.070 0.001 0.000 3.440 163 H HA 0.225 4.780 4.556 -0.003 0.000 0.259 163 H C 0.380 175.709 175.328 0.001 0.000 1.120 163 H CA 0.091 56.140 56.048 0.003 0.000 1.191 163 H CB 1.129 30.892 29.762 0.003 0.000 1.537 163 H HN 0.592 nan 8.280 nan 0.000 0.547 164 S N -0.686 115.071 115.700 0.096 0.000 2.627 164 S HA 0.159 4.628 4.470 -0.002 0.000 0.283 164 S C 0.845 175.462 174.600 0.028 0.000 1.127 164 S CA -0.758 57.476 58.200 0.057 0.000 0.863 164 S CB 3.097 66.326 63.200 0.050 0.000 1.121 164 S HN 0.136 nan 8.310 nan 0.000 0.479 165 Q N -0.050 119.762 119.800 0.021 0.000 2.297 165 Q HA -0.168 4.171 4.340 -0.002 0.000 0.208 165 Q C 0.917 176.923 176.000 0.010 0.000 0.981 165 Q CA 2.010 57.820 55.803 0.012 0.000 0.876 165 Q CB -0.108 28.636 28.738 0.010 0.000 0.921 165 Q HN 0.830 nan 8.270 nan 0.000 0.446 166 E N -0.030 120.177 120.200 0.012 0.000 2.190 166 E HA -0.056 4.292 4.350 -0.002 0.000 0.191 166 E C 1.582 178.187 176.600 0.007 0.000 0.978 166 E CA 0.633 57.039 56.400 0.010 0.000 0.839 166 E CB 0.153 29.860 29.700 0.010 0.000 0.787 166 E HN 0.355 nan 8.360 nan 0.000 0.473 167 E N 0.925 121.130 120.200 0.008 0.000 2.031 167 E HA -0.213 4.135 4.350 -0.002 0.000 0.193 167 E C 2.119 178.710 176.600 -0.016 0.000 0.994 167 E CA 1.083 57.480 56.400 -0.004 0.000 0.800 167 E CB -0.204 29.494 29.700 -0.004 0.000 0.752 167 E HN 0.264 nan 8.360 nan 0.000 0.447 168 A N 1.146 123.956 122.820 -0.017 0.000 1.903 168 A HA -0.230 4.089 4.320 -0.002 0.000 0.219 168 A C 2.170 179.747 177.584 -0.012 0.000 1.191 168 A CA 1.523 53.546 52.037 -0.023 0.000 0.638 168 A CB -0.812 18.177 19.000 -0.017 0.000 0.823 168 A HN 0.189 nan 8.150 nan 0.000 0.451 169 L N -1.793 119.432 121.223 0.003 0.000 2.395 169 L HA -0.061 4.278 4.340 -0.002 0.000 0.218 169 L C 2.752 179.636 176.870 0.024 0.000 1.130 169 L CA 0.746 55.597 54.840 0.018 0.000 0.826 169 L CB -0.305 41.766 42.059 0.020 0.000 0.941 169 L HN 0.346 nan 8.230 nan 0.000 0.451 170 R N -0.901 119.605 120.500 0.010 0.000 2.100 170 R HA -0.026 4.313 4.340 -0.002 0.000 0.220 170 R C 2.261 178.564 176.300 0.005 0.000 1.091 170 R CA 0.607 56.714 56.100 0.011 0.000 0.986 170 R CB -0.190 30.112 30.300 0.004 0.000 0.888 170 R HN 0.098 nan 8.270 nan 0.000 0.444 171 V N 1.356 121.262 119.914 -0.014 0.000 2.490 171 V HA -0.260 3.858 4.120 -0.002 0.000 0.250 171 V C 2.182 178.257 176.094 -0.032 0.000 1.061 171 V CA 1.712 63.992 62.300 -0.033 0.000 1.064 171 V CB -0.289 31.499 31.823 -0.058 0.000 0.670 171 V HN 0.327 nan 8.190 nan 0.000 0.461 172 M N -0.761 118.830 119.600 -0.015 0.000 2.229 172 M HA -0.136 4.342 4.480 -0.002 0.000 0.264 172 M C 1.839 178.194 176.300 0.091 0.000 1.063 172 M CA 1.476 56.766 55.300 -0.017 0.000 1.114 172 M CB -0.433 32.172 32.600 0.009 0.000 1.387 172 M HN 0.289 nan 8.290 nan 0.000 0.420 173 D N 0.243 120.720 120.400 0.128 0.000 2.144 173 D HA -0.127 4.511 4.640 -0.002 0.000 0.199 173 D C 1.940 178.301 176.300 0.102 0.000 0.984 173 D CA 1.339 55.431 54.000 0.152 0.000 0.834 173 D CB -0.158 40.685 40.800 0.072 0.000 0.955 173 D HN 0.395 nan 8.370 nan 0.000 0.465 174 M N -0.022 119.602 119.600 0.040 0.000 2.067 174 M HA -0.121 4.358 4.480 -0.002 0.000 0.260 174 M C 2.308 178.611 176.300 0.005 0.000 1.069 174 M CA 1.168 56.477 55.300 0.015 0.000 1.117 174 M CB -0.264 32.329 32.600 -0.011 0.000 1.334 174 M HN -0.021 nan 8.290 nan 0.000 0.407 175 L N -1.280 119.921 121.223 -0.037 0.000 2.131 175 L HA -0.226 4.112 4.340 -0.002 0.000 0.210 175 L C 2.599 179.421 176.870 -0.080 0.000 1.092 175 L CA 0.886 55.675 54.840 -0.086 0.000 0.759 175 L CB -1.074 40.894 42.059 -0.152 0.000 0.903 175 L HN 0.361 nan 8.230 nan 0.000 0.435 176 H N -0.088 118.974 119.070 -0.014 0.000 2.352 176 H HA -0.139 4.416 4.556 -0.002 0.000 0.299 176 H C 2.569 177.896 175.328 -0.002 0.000 1.097 176 H CA 1.937 57.982 56.048 -0.006 0.000 1.311 176 H CB -0.080 29.680 29.762 -0.003 0.000 1.377 176 H HN 0.429 nan 8.280 nan 0.000 0.504 177 S N -0.187 115.589 115.700 0.126 0.000 2.496 177 S HA -0.018 4.450 4.470 -0.002 0.000 0.224 177 S C 2.038 176.664 174.600 0.042 0.000 0.996 177 S CA 0.256 58.498 58.200 0.071 0.000 0.927 177 S CB -0.213 63.017 63.200 0.050 0.000 0.774 177 S HN 0.246 nan 8.310 nan 0.000 0.524 178 M N 0.845 120.462 119.600 0.029 0.000 2.562 178 M HA 0.212 4.691 4.480 -0.002 0.000 0.257 178 M C 1.805 178.119 176.300 0.023 0.000 1.099 178 M CA 1.062 56.372 55.300 0.016 0.000 1.099 178 M CB -0.043 32.557 32.600 -0.001 0.000 1.427 178 M HN 0.710 nan 8.290 nan 0.000 0.489 179 G N -0.425 108.395 108.800 0.033 0.000 4.083 179 G HA2 -0.060 3.898 3.960 -0.002 0.000 0.179 179 G HA3 -0.060 3.898 3.960 -0.002 0.000 0.179 179 G C -2.492 172.437 174.900 0.049 0.000 2.061 179 G CA -0.762 44.362 45.100 0.040 0.000 1.122 179 G HN 0.208 nan 8.290 nan 0.000 0.350 180 P HA 0.293 nan 4.420 nan 0.000 0.265 180 P C -0.559 176.791 177.300 0.083 0.000 1.193 180 P CA 0.444 63.549 63.100 0.008 0.000 0.765 180 P CB 0.969 32.626 31.700 -0.072 0.000 0.823 181 D N 0.097 120.568 120.400 0.119 0.000 2.333 181 D HA 0.009 4.647 4.640 -0.002 0.000 0.208 181 D C 0.199 176.652 176.300 0.254 0.000 0.984 181 D CA 1.323 55.449 54.000 0.210 0.000 0.873 181 D CB 0.090 40.965 40.800 0.126 0.000 0.935 181 D HN 0.304 nan 8.370 nan 0.000 0.521 182 T N 0.603 115.230 114.554 0.122 0.000 2.809 182 T HA 0.510 4.859 4.350 -0.002 0.000 0.284 182 T C -0.490 174.189 174.700 -0.035 0.000 0.992 182 T CA -0.545 61.615 62.100 0.099 0.000 0.957 182 T CB 2.321 71.248 68.868 0.098 0.000 0.942 182 T HN -0.338 nan 8.240 nan 0.000 0.439 183 V N 3.953 123.811 119.914 -0.094 0.000 2.540 183 V HA 0.662 4.781 4.120 -0.002 0.000 0.302 183 V C -0.581 175.471 176.094 -0.069 0.000 1.035 183 V CA -0.751 61.446 62.300 -0.172 0.000 0.873 183 V CB 2.033 33.636 31.823 -0.366 0.000 0.992 183 V HN 0.679 nan 8.190 nan 0.000 0.428 184 V N 6.029 125.895 119.914 -0.079 0.000 2.488 184 V HA 0.441 4.559 4.120 -0.002 0.000 0.293 184 V C -0.283 175.718 176.094 -0.154 0.000 1.027 184 V CA -0.345 61.918 62.300 -0.062 0.000 0.862 184 V CB 1.825 33.660 31.823 0.019 0.000 1.008 184 V HN 0.742 nan 8.190 nan 0.000 0.428 185 I N 4.478 124.973 120.570 -0.125 0.000 2.436 185 I HA 0.127 4.296 4.170 -0.002 0.000 0.289 185 I C 1.718 177.708 176.117 -0.211 0.000 1.083 185 I CA 0.247 61.455 61.300 -0.153 0.000 1.372 185 I CB 1.538 39.482 38.000 -0.095 0.000 1.408 185 I HN 0.817 nan 8.210 nan 0.000 0.516 186 T N 0.529 114.878 114.554 -0.341 0.000 3.067 186 T HA 0.083 4.432 4.350 -0.002 0.000 0.257 186 T C 0.545 175.118 174.700 -0.211 0.000 1.105 186 T CA 0.273 62.046 62.100 -0.545 0.000 1.104 186 T CB -0.039 68.295 68.868 -0.890 0.000 0.925 186 T HN 0.632 nan 8.240 nan 0.000 0.498 187 S N 0.405 116.034 115.700 -0.118 0.000 2.543 187 S HA 0.653 5.122 4.470 -0.002 0.000 0.274 187 S C -1.007 173.579 174.600 -0.023 0.000 1.149 187 S CA -0.572 57.608 58.200 -0.033 0.000 0.866 187 S CB 1.895 65.088 63.200 -0.011 0.000 1.111 187 S HN 0.865 nan 8.310 nan 0.000 0.457 188 S N 0.184 115.887 115.700 0.005 0.000 2.550 188 S HA 0.522 4.991 4.470 -0.002 0.000 0.270 188 S C -0.420 174.196 174.600 0.026 0.000 1.145 188 S CA -0.764 57.441 58.200 0.008 0.000 0.852 188 S CB 1.410 64.611 63.200 0.002 0.000 1.119 188 S HN 0.552 nan 8.310 nan 0.000 0.465 189 D N 0.786 121.202 120.400 0.027 0.000 2.311 189 D HA 0.022 4.660 4.640 -0.002 0.000 0.212 189 D C 0.669 176.998 176.300 0.048 0.000 0.972 189 D CA 0.651 54.675 54.000 0.039 0.000 0.887 189 D CB -0.225 40.605 40.800 0.050 0.000 0.915 189 D HN 0.494 nan 8.370 nan 0.000 0.497 190 L N 2.336 123.586 121.223 0.044 0.000 2.543 190 L HA 0.028 4.367 4.340 -0.002 0.000 0.285 190 L C -1.780 175.116 176.870 0.043 0.000 1.236 190 L CA -1.016 53.849 54.840 0.043 0.000 0.871 190 L CB -0.275 41.804 42.059 0.033 0.000 1.121 190 L HN -0.103 nan 8.230 nan 0.000 0.501 191 P HA 0.101 nan 4.420 nan 0.000 0.278 191 P C -0.869 176.433 177.300 0.005 0.000 1.238 191 P CA -0.422 62.692 63.100 0.025 0.000 0.794 191 P CB 1.627 33.336 31.700 0.014 0.000 0.955 192 S N 2.004 117.696 115.700 -0.012 0.000 2.509 192 S HA 0.455 4.924 4.470 -0.002 0.000 0.297 192 S C -1.525 173.002 174.600 -0.122 0.000 1.118 192 S CA -1.849 56.297 58.200 -0.091 0.000 1.074 192 S CB 0.578 63.672 63.200 -0.175 0.000 1.038 192 S HN 0.304 nan 8.310 nan 0.000 0.498 193 P HA 0.036 nan 4.420 nan 0.000 0.239 193 P C 0.321 177.524 177.300 -0.163 0.000 1.184 193 P CA 0.638 63.669 63.100 -0.116 0.000 0.760 193 P CB 0.152 31.796 31.700 -0.093 0.000 0.884 194 Q N -0.815 118.806 119.800 -0.298 0.000 2.317 194 Q HA 0.374 4.712 4.340 -0.002 0.000 0.220 194 Q C 0.641 176.502 176.000 -0.231 0.000 0.873 194 Q CA 0.217 55.805 55.803 -0.359 0.000 0.936 194 Q CB 0.879 29.238 28.738 -0.630 0.000 1.105 194 Q HN 0.252 nan 8.270 nan 0.000 0.520 195 G N -0.837 107.886 108.800 -0.129 0.000 2.339 195 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.302 195 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.302 195 G C 0.024 175.031 174.900 0.178 0.000 1.425 195 G CA -0.106 45.059 45.100 0.109 0.000 0.899 195 G HN -0.008 nan 8.290 nan 0.000 0.619 196 S N -0.312 115.475 115.700 0.146 0.000 2.402 196 S HA -0.103 4.366 4.470 -0.002 0.000 0.229 196 S C 1.322 176.010 174.600 0.147 0.000 1.021 196 S CA 1.518 59.788 58.200 0.118 0.000 0.974 196 S CB -0.285 62.956 63.200 0.068 0.000 0.800 196 S HN 1.145 nan 8.310 nan 0.000 0.484 197 N N 0.759 119.561 118.700 0.170 0.000 2.843 197 N HA 0.135 4.873 4.740 -0.002 0.000 0.284 197 N C -1.161 174.258 175.510 -0.152 0.000 1.274 197 N CA -0.208 52.852 53.050 0.017 0.000 1.045 197 N CB -0.577 37.882 38.487 -0.048 0.000 1.370 197 N HN 0.454 nan 8.380 nan 0.000 0.525 198 Y N -0.259 120.052 120.300 0.018 0.000 2.605 198 Y HA 0.606 5.155 4.550 -0.002 0.000 0.343 198 Y C -0.500 175.414 175.900 0.023 0.000 1.036 198 Y CA -1.169 56.944 58.100 0.021 0.000 1.065 198 Y CB 2.158 40.627 38.460 0.014 0.000 1.288 198 Y HN 0.075 nan 8.280 nan 0.000 0.481 199 L N 2.933 124.270 121.223 0.190 0.000 2.493 199 L HA 0.645 4.984 4.340 -0.002 0.000 0.265 199 L C -2.034 174.911 176.870 0.124 0.000 0.954 199 L CA -0.630 54.277 54.840 0.112 0.000 0.844 199 L CB 1.175 43.276 42.059 0.070 0.000 1.302 199 L HN 0.458 nan 8.230 nan 0.000 0.405 200 I N 5.358 125.981 120.570 0.089 0.000 2.359 200 I HA 0.432 4.600 4.170 -0.002 0.000 0.294 200 I C -0.201 175.952 176.117 0.059 0.000 0.987 200 I CA -0.694 60.651 61.300 0.075 0.000 1.225 200 I CB 1.667 39.699 38.000 0.053 0.000 1.366 200 I HN 0.290 nan 8.210 nan 0.000 0.466 201 V N 7.376 127.334 119.914 0.072 0.000 2.417 201 V HA 0.478 4.596 4.120 -0.002 0.000 0.291 201 V C 0.026 176.154 176.094 0.057 0.000 1.024 201 V CA -0.566 61.777 62.300 0.071 0.000 0.861 201 V CB 2.214 34.130 31.823 0.156 0.000 0.985 201 V HN 0.457 nan 8.190 nan 0.000 0.436 202 L N 4.126 125.367 121.223 0.030 0.000 2.346 202 L HA 0.901 5.240 4.340 -0.002 0.000 0.276 202 L C 0.447 177.337 176.870 0.034 0.000 1.006 202 L CA -0.275 54.582 54.840 0.028 0.000 0.817 202 L CB 2.098 44.163 42.059 0.009 0.000 1.272 202 L HN 0.755 nan 8.230 nan 0.000 0.421 203 G N 0.396 109.228 108.800 0.052 0.000 2.591 203 G HA2 0.574 4.533 3.960 -0.002 0.000 0.306 203 G HA3 0.574 4.533 3.960 -0.002 0.000 0.306 203 G C -1.639 173.309 174.900 0.080 0.000 1.334 203 G CA -0.349 44.792 45.100 0.069 0.000 0.981 203 G HN 0.391 nan 8.290 nan 0.000 0.491 204 S N 0.318 116.082 115.700 0.107 0.000 2.619 204 S HA 0.627 5.095 4.470 -0.002 0.000 0.280 204 S C -1.017 173.735 174.600 0.254 0.000 1.150 204 S CA -0.611 57.702 58.200 0.189 0.000 0.978 204 S CB 1.807 65.188 63.200 0.301 0.000 1.041 204 S HN 0.765 nan 8.310 nan 0.000 0.485 205 Q N 3.115 123.019 119.800 0.173 0.000 2.304 205 Q HA 0.482 4.821 4.340 -0.002 0.000 0.270 205 Q C -1.027 174.992 176.000 0.030 0.000 1.035 205 Q CA -0.704 55.191 55.803 0.153 0.000 0.781 205 Q CB 1.487 30.291 28.738 0.110 0.000 1.261 205 Q HN 0.722 nan 8.270 nan 0.000 0.444 206 R N 1.749 122.253 120.500 0.006 0.000 2.312 206 R HA 0.790 5.129 4.340 -0.002 0.000 0.311 206 R C -0.785 175.517 176.300 0.002 0.000 1.004 206 R CA 0.169 56.224 56.100 -0.074 0.000 0.902 206 R CB 0.773 30.988 30.300 -0.142 0.000 1.073 206 R HN 0.736 nan 8.270 nan 0.000 0.457 207 R N 1.552 122.048 120.500 -0.006 0.000 2.947 207 R HA 0.664 5.003 4.340 -0.002 0.000 0.253 207 R C -0.010 176.293 176.300 0.004 0.000 1.208 207 R CA 0.083 56.190 56.100 0.013 0.000 1.012 207 R CB -0.435 29.880 30.300 0.024 0.000 1.267 207 R HN 0.875 nan 8.270 nan 0.000 0.473 215 V N 2.316 122.216 119.914 -0.023 0.000 2.769 215 V HA 0.996 5.115 4.120 -0.002 0.000 0.312 215 V C -0.075 175.996 176.094 -0.038 0.000 1.058 215 V CA -1.154 61.132 62.300 -0.024 0.000 0.952 215 V CB 1.913 33.730 31.823 -0.010 0.000 1.019 215 V HN 0.866 nan 8.190 nan 0.000 0.445 216 M N 2.730 122.307 119.600 -0.038 0.000 2.528 216 M HA 0.624 5.102 4.480 -0.002 0.000 0.321 216 M C -0.567 175.724 176.300 -0.016 0.000 1.153 216 M CA -0.221 55.050 55.300 -0.048 0.000 0.951 216 M CB 1.631 34.192 32.600 -0.064 0.000 1.705 216 M HN 1.070 nan 8.290 nan 0.000 0.451 217 E N 2.078 122.277 120.200 -0.000 0.000 2.234 217 E HA 0.603 4.951 4.350 -0.002 0.000 0.266 217 E C -1.380 175.238 176.600 0.031 0.000 0.877 217 E CA -0.529 55.881 56.400 0.017 0.000 0.758 217 E CB 2.093 31.810 29.700 0.027 0.000 1.170 217 E HN 0.630 nan 8.360 nan 0.000 0.415 218 R N 3.607 124.123 120.500 0.027 0.000 2.574 218 R HA 0.477 4.816 4.340 -0.002 0.000 0.288 218 R C -0.957 175.360 176.300 0.028 0.000 1.004 218 R CA -0.786 55.335 56.100 0.035 0.000 0.895 218 R CB 1.311 31.628 30.300 0.029 0.000 1.191 218 R HN 0.570 nan 8.270 nan 0.000 0.444 219 I N -1.833 118.759 120.570 0.035 0.000 2.969 219 I HA 0.663 4.832 4.170 -0.002 0.000 0.307 219 I C -0.882 175.253 176.117 0.031 0.000 1.149 219 I CA -0.988 60.329 61.300 0.029 0.000 1.008 219 I CB 2.195 40.213 38.000 0.030 0.000 1.232 219 I HN 0.534 nan 8.210 nan 0.000 0.435 220 R N 3.870 124.384 120.500 0.024 0.000 2.725 220 R HA 0.843 5.182 4.340 -0.002 0.000 0.277 220 R C -1.912 174.403 176.300 0.026 0.000 0.987 220 R CA -0.818 55.297 56.100 0.025 0.000 0.901 220 R CB 1.916 32.224 30.300 0.013 0.000 1.207 220 R HN 0.899 nan 8.270 nan 0.000 0.463 221 M N 2.599 122.223 119.600 0.041 0.000 2.324 221 M HA 0.290 4.769 4.480 -0.002 0.000 0.288 221 M C -1.751 174.588 176.300 0.066 0.000 1.097 221 M CA -0.771 54.556 55.300 0.045 0.000 0.928 221 M CB 2.650 35.284 32.600 0.057 0.000 1.648 221 M HN 0.542 nan 8.290 nan 0.000 0.460 222 D N 3.427 123.869 120.400 0.070 0.000 2.303 222 D HA 0.604 5.243 4.640 -0.002 0.000 0.236 222 D C -1.012 175.455 176.300 0.279 0.000 1.068 222 D CA -0.023 54.060 54.000 0.138 0.000 0.830 222 D CB 1.507 42.306 40.800 -0.002 0.000 1.109 222 D HN 0.343 nan 8.370 nan 0.000 0.496 223 I N 1.837 122.604 120.570 0.328 0.000 2.418 223 I HA 0.278 4.446 4.170 -0.002 0.000 0.287 223 I C 0.015 176.092 176.117 -0.068 0.000 1.008 223 I CA -1.068 60.331 61.300 0.165 0.000 1.104 223 I CB 1.593 39.649 38.000 0.093 0.000 1.264 223 I HN 0.131 nan 8.210 nan 0.000 0.438 224 R N 6.430 126.715 120.500 -0.359 0.000 2.446 224 R HA 0.084 4.422 4.340 -0.002 0.000 0.325 224 R C -0.225 175.883 176.300 -0.321 0.000 0.997 224 R CA 0.187 55.831 56.100 -0.760 0.000 1.010 224 R CB 0.197 30.211 30.300 -0.477 0.000 0.946 224 R HN 0.434 nan 8.270 nan 0.000 0.422 225 K N 2.414 122.639 120.400 -0.292 0.000 2.380 225 K HA 0.116 4.435 4.320 -0.002 0.000 0.267 225 K C -0.701 175.864 176.600 -0.058 0.000 0.990 225 K CA -0.089 56.138 56.287 -0.101 0.000 0.946 225 K CB 0.892 33.352 32.500 -0.067 0.000 0.937 225 K HN 0.319 nan 8.250 nan 0.000 0.491 226 V N 2.100 122.032 119.914 0.031 0.000 2.628 226 V HA 0.029 4.148 4.120 -0.002 0.000 0.306 226 V C -0.601 175.510 176.094 0.028 0.000 1.045 226 V CA -0.634 61.702 62.300 0.059 0.000 0.905 226 V CB 1.831 33.748 31.823 0.157 0.000 0.997 226 V HN 0.728 nan 8.190 nan 0.000 0.436 227 D N 3.861 124.254 120.400 -0.012 0.000 2.551 227 D HA 0.554 5.193 4.640 -0.002 0.000 0.223 227 D C -0.128 176.098 176.300 -0.123 0.000 1.144 227 D CA 0.596 54.563 54.000 -0.055 0.000 1.025 227 D CB 0.020 40.794 40.800 -0.043 0.000 1.085 227 D HN 0.833 nan 8.370 nan 0.000 0.506 228 A N 1.319 124.014 122.820 -0.208 0.000 2.590 228 A HA 0.437 4.756 4.320 -0.002 0.000 0.294 228 A C -1.429 175.822 177.584 -0.554 0.000 1.046 228 A CA -0.747 51.036 52.037 -0.423 0.000 0.684 228 A CB 1.073 19.698 19.000 -0.626 0.000 1.279 228 A HN 0.033 nan 8.150 nan 0.000 0.415 229 V N 2.201 121.813 119.914 -0.504 0.000 2.348 229 V HA 0.477 4.596 4.120 -0.002 0.000 0.270 229 V C -0.639 175.160 176.094 -0.491 0.000 1.037 229 V CA 0.076 62.148 62.300 -0.380 0.000 0.872 229 V CB -0.032 31.658 31.823 -0.222 0.000 1.002 229 V HN 0.611 nan 8.190 nan 0.000 0.464 230 F N 3.534 123.449 119.950 -0.058 0.000 2.403 230 F HA 0.664 5.190 4.527 -0.002 0.000 0.326 230 F C 0.273 176.012 175.800 -0.101 0.000 1.081 230 F CA -0.829 57.138 58.000 -0.055 0.000 1.041 230 F CB 1.535 40.522 39.000 -0.022 0.000 1.234 230 F HN 0.149 nan 8.300 nan 0.000 0.503 231 V N 0.803 120.764 119.914 0.080 0.000 2.555 231 V HA 0.657 4.776 4.120 -0.002 0.000 0.302 231 V C 0.483 176.597 176.094 0.034 0.000 1.038 231 V CA -0.167 62.079 62.300 -0.090 0.000 0.887 231 V CB 0.947 32.494 31.823 -0.460 0.000 0.991 231 V HN 1.015 nan 8.190 nan 0.000 0.434 232 G N 3.374 112.181 108.800 0.011 0.000 2.194 232 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.236 232 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.236 232 G C 0.909 175.855 174.900 0.077 0.000 0.987 232 G CA 0.908 46.047 45.100 0.064 0.000 0.635 232 G HN 0.965 nan 8.290 nan 0.000 0.520 233 T N -1.069 113.530 114.554 0.075 0.000 2.821 233 T HA 0.169 4.518 4.350 -0.002 0.000 0.267 233 T C 2.475 177.252 174.700 0.128 0.000 1.046 233 T CA 1.859 64.005 62.100 0.078 0.000 1.139 233 T CB -0.606 68.298 68.868 0.061 0.000 0.871 233 T HN 1.194 nan 8.240 nan 0.000 0.454 234 G N 1.952 110.812 108.800 0.101 0.000 2.421 234 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.216 234 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.216 234 G C 1.308 176.279 174.900 0.119 0.000 1.171 234 G CA 0.919 46.076 45.100 0.095 0.000 0.775 234 G HN 0.452 nan 8.290 nan 0.000 0.543 235 D N 0.498 120.953 120.400 0.093 0.000 2.106 235 D HA -0.136 4.502 4.640 -0.002 0.000 0.191 235 D C 2.400 178.765 176.300 0.109 0.000 0.997 235 D CA 0.829 54.886 54.000 0.094 0.000 0.834 235 D CB -0.570 40.280 40.800 0.084 0.000 0.956 235 D HN 0.218 nan 8.370 nan 0.000 0.448 236 L N 0.157 121.446 121.223 0.110 0.000 2.042 236 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 236 L C 2.206 179.145 176.870 0.115 0.000 1.076 236 L CA 1.355 56.249 54.840 0.091 0.000 0.749 236 L CB -0.775 41.323 42.059 0.065 0.000 0.893 236 L HN -0.009 nan 8.230 nan 0.000 0.432 237 F N -0.283 119.679 119.950 0.020 0.000 2.069 237 F HA -0.283 4.242 4.527 -0.003 0.000 0.298 237 F C 2.377 178.188 175.800 0.018 0.000 1.113 237 F CA 1.743 59.759 58.000 0.027 0.000 1.214 237 F CB -0.299 38.713 39.000 0.020 0.000 0.978 237 F HN 0.173 nan 8.300 nan 0.000 0.474 238 A N 0.305 123.336 122.820 0.353 0.000 1.892 238 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 238 A C 2.300 179.935 177.584 0.086 0.000 1.188 238 A CA 2.046 54.202 52.037 0.198 0.000 0.631 238 A CB -1.576 17.483 19.000 0.098 0.000 0.822 238 A HN 0.528 nan 8.150 nan 0.000 0.447 239 A N -1.750 121.089 122.820 0.032 0.000 1.898 239 A HA -0.052 4.267 4.320 -0.002 0.000 0.216 239 A C 2.137 179.626 177.584 -0.159 0.000 1.181 239 A CA 2.137 54.120 52.037 -0.089 0.000 0.620 239 A CB -0.412 18.543 19.000 -0.076 0.000 0.819 239 A HN 0.448 nan 8.150 nan 0.000 0.442 240 M N -1.158 118.399 119.600 -0.072 0.000 2.200 240 M HA 0.053 4.531 4.480 -0.002 0.000 0.265 240 M C 1.874 178.177 176.300 0.005 0.000 1.066 240 M CA 0.889 56.146 55.300 -0.071 0.000 1.127 240 M CB -0.653 31.980 32.600 0.055 0.000 1.379 240 M HN 0.385 nan 8.290 nan 0.000 0.420 241 L N -0.223 121.034 121.223 0.056 0.000 2.042 241 L HA -0.189 4.149 4.340 -0.002 0.000 0.210 241 L C 2.201 179.102 176.870 0.052 0.000 1.076 241 L CA 1.740 56.658 54.840 0.132 0.000 0.749 241 L CB -0.897 41.308 42.059 0.244 0.000 0.893 241 L HN 0.401 nan 8.230 nan 0.000 0.432 242 L N -0.922 120.257 121.223 -0.073 0.000 1.989 242 L HA -0.244 4.095 4.340 -0.002 0.000 0.211 242 L C 2.490 179.137 176.870 -0.372 0.000 1.071 242 L CA 1.835 56.534 54.840 -0.236 0.000 0.749 242 L CB -0.538 41.281 42.059 -0.400 0.000 0.890 242 L HN 0.360 nan 8.230 nan 0.000 0.431 243 A N -0.476 122.025 122.820 -0.532 0.000 1.883 243 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 243 A C 1.827 179.220 177.584 -0.318 0.000 1.186 243 A CA 1.987 53.632 52.037 -0.653 0.000 0.624 243 A CB -1.288 17.198 19.000 -0.856 0.000 0.822 243 A HN 0.723 nan 8.150 nan 0.000 0.444 244 W N 0.301 121.625 121.300 0.040 0.000 2.476 244 W HA -0.049 4.609 4.660 -0.003 0.000 0.281 244 W C 2.724 179.337 176.519 0.158 0.000 1.230 244 W CA 1.332 58.747 57.345 0.118 0.000 1.287 244 W CB -0.451 29.072 29.460 0.104 0.000 1.108 244 W HN 0.469 nan 8.180 nan 0.000 0.567 245 T N -3.135 111.607 114.554 0.314 0.000 2.915 245 T HA -0.261 4.088 4.350 -0.002 0.000 0.269 245 T C 1.408 176.260 174.700 0.253 0.000 1.071 245 T CA 1.631 63.889 62.100 0.265 0.000 1.132 245 T CB -0.708 68.289 68.868 0.215 0.000 0.878 245 T HN 0.271 nan 8.240 nan 0.000 0.479 246 H N 1.559 120.726 119.070 0.162 0.000 2.290 246 H HA 0.042 4.597 4.556 -0.002 0.000 0.298 246 H C 2.297 177.707 175.328 0.136 0.000 1.087 246 H CA 1.847 58.023 56.048 0.213 0.000 1.291 246 H CB -0.139 29.795 29.762 0.287 0.000 1.369 246 H HN 0.296 nan 8.280 nan 0.000 0.492 247 K N -0.752 119.738 120.400 0.150 0.000 2.148 247 K HA -0.059 4.259 4.320 -0.002 0.000 0.204 247 K C 0.079 176.502 176.600 -0.295 0.000 1.050 247 K CA 1.103 57.334 56.287 -0.094 0.000 0.942 247 K CB 0.269 32.727 32.500 -0.070 0.000 0.724 247 K HN 0.479 nan 8.250 nan 0.000 0.446 248 H N -0.379 118.804 119.070 0.189 0.000 2.340 248 H HA 0.152 4.706 4.556 -0.002 0.000 0.233 248 H C -2.123 173.269 175.328 0.107 0.000 1.435 248 H CA -1.895 54.231 56.048 0.131 0.000 1.389 248 H CB 0.926 30.770 29.762 0.136 0.000 1.491 248 H HN 0.119 nan 8.280 nan 0.000 0.518 249 P HA -0.049 nan 4.420 nan 0.000 0.229 249 P C 0.375 177.739 177.300 0.107 0.000 1.160 249 P CA 0.664 63.833 63.100 0.115 0.000 0.777 249 P CB 0.667 32.401 31.700 0.058 0.000 0.814 250 N N 0.305 119.067 118.700 0.103 0.000 2.541 250 N HA 0.091 4.829 4.740 -0.002 0.000 0.297 250 N C -0.255 175.303 175.510 0.079 0.000 1.503 250 N CA -0.001 53.096 53.050 0.079 0.000 0.919 250 N CB 0.032 38.554 38.487 0.057 0.000 1.305 250 N HN 0.025 nan 8.380 nan 0.000 0.501 251 N N 1.419 120.179 118.700 0.101 0.000 2.732 251 N HA 0.072 4.811 4.740 -0.002 0.000 0.235 251 N C 0.494 176.049 175.510 0.075 0.000 1.466 251 N CA -0.262 52.831 53.050 0.070 0.000 0.751 251 N CB 0.525 39.043 38.487 0.052 0.000 1.317 251 N HN 0.071 nan 8.380 nan 0.000 0.525 252 L N 2.036 123.303 121.223 0.073 0.000 2.131 252 L HA 0.034 4.373 4.340 -0.002 0.000 0.210 252 L C 2.225 179.125 176.870 0.050 0.000 1.092 252 L CA 1.877 56.766 54.840 0.082 0.000 0.759 252 L CB -0.168 41.942 42.059 0.085 0.000 0.903 252 L HN 0.384 nan 8.230 nan 0.000 0.435 253 K N -0.739 119.671 120.400 0.017 0.000 1.987 253 K HA -0.204 4.115 4.320 -0.002 0.000 0.216 253 K C 1.871 178.437 176.600 -0.055 0.000 1.051 253 K CA 2.598 58.876 56.287 -0.015 0.000 0.942 253 K CB -0.376 32.108 32.500 -0.027 0.000 0.722 253 K HN 0.281 nan 8.250 nan 0.000 0.444 254 V N 1.248 121.100 119.914 -0.103 0.000 2.343 254 V HA -0.241 3.878 4.120 -0.002 0.000 0.247 254 V C 2.495 178.488 176.094 -0.170 0.000 1.051 254 V CA 1.957 64.130 62.300 -0.212 0.000 1.036 254 V CB -0.815 30.761 31.823 -0.412 0.000 0.654 254 V HN 0.557 nan 8.190 nan 0.000 0.451 255 A N -1.005 121.806 122.820 -0.016 0.000 1.908 255 A HA -0.286 4.032 4.320 -0.002 0.000 0.218 255 A C 2.337 179.949 177.584 0.047 0.000 1.181 255 A CA 2.375 54.494 52.037 0.137 0.000 0.627 255 A CB -1.159 17.988 19.000 0.245 0.000 0.818 255 A HN 0.595 nan 8.150 nan 0.000 0.445 256 C N -0.961 118.351 119.300 0.019 0.000 2.435 256 C HA -0.028 4.430 4.460 -0.002 0.000 0.279 256 C C 2.625 177.554 174.990 -0.101 0.000 1.321 256 C CA 1.069 60.081 59.018 -0.009 0.000 1.752 256 C CB -1.224 26.548 27.740 0.054 0.000 1.959 256 C HN 0.690 nan 8.230 nan 0.000 0.500 257 E N 0.582 120.705 120.200 -0.129 0.000 2.107 257 E HA -0.152 4.196 4.350 -0.002 0.000 0.191 257 E C 2.180 178.630 176.600 -0.251 0.000 0.982 257 E CA 0.948 57.248 56.400 -0.167 0.000 0.809 257 E CB -0.011 29.593 29.700 -0.159 0.000 0.756 257 E HN 0.590 nan 8.360 nan 0.000 0.459 258 K N -0.048 120.124 120.400 -0.379 0.000 2.103 258 K HA -0.038 4.280 4.320 -0.002 0.000 0.204 258 K C 2.187 178.494 176.600 -0.488 0.000 1.052 258 K CA 1.257 57.153 56.287 -0.651 0.000 0.945 258 K CB 0.017 31.707 32.500 -1.351 0.000 0.722 258 K HN 0.037 nan 8.250 nan 0.000 0.443 259 T N 1.123 115.497 114.554 -0.299 0.000 2.643 259 T HA -0.115 4.234 4.350 -0.002 0.000 0.264 259 T C 2.031 176.556 174.700 -0.292 0.000 1.045 259 T CA 1.351 63.339 62.100 -0.187 0.000 1.155 259 T CB -0.217 68.448 68.868 -0.339 0.000 0.863 259 T HN -0.074 nan 8.240 nan 0.000 0.420 260 V N 1.541 121.267 119.914 -0.312 0.000 2.407 260 V HA -0.155 3.964 4.120 -0.002 0.000 0.248 260 V C 2.722 178.727 176.094 -0.150 0.000 1.055 260 V CA 1.694 63.862 62.300 -0.221 0.000 1.049 260 V CB -0.816 30.932 31.823 -0.125 0.000 0.662 260 V HN 0.429 nan 8.190 nan 0.000 0.455 261 S N -0.166 115.435 115.700 -0.166 0.000 2.370 261 S HA -0.222 4.247 4.470 -0.002 0.000 0.226 261 S C 2.107 176.647 174.600 -0.100 0.000 1.033 261 S CA 1.983 60.075 58.200 -0.180 0.000 1.011 261 S CB -0.482 62.628 63.200 -0.150 0.000 0.852 261 S HN 0.688 nan 8.310 nan 0.000 0.457 262 T N 2.716 117.271 114.554 0.002 0.000 2.699 262 T HA -0.068 4.281 4.350 -0.002 0.000 0.268 262 T C 1.713 176.431 174.700 0.030 0.000 1.036 262 T CA 1.088 63.250 62.100 0.104 0.000 1.147 262 T CB -0.431 68.518 68.868 0.135 0.000 0.862 262 T HN 0.239 nan 8.240 nan 0.000 0.446 263 L N -0.136 121.058 121.223 -0.048 0.000 2.056 263 L HA -0.115 4.224 4.340 -0.002 0.000 0.207 263 L C 2.643 179.450 176.870 -0.104 0.000 1.078 263 L CA 1.370 56.164 54.840 -0.078 0.000 0.749 263 L CB -0.547 41.463 42.059 -0.082 0.000 0.901 263 L HN 0.447 nan 8.230 nan 0.000 0.433 264 H N -0.361 118.588 119.070 -0.201 0.000 2.251 264 H HA -0.233 4.322 4.556 -0.002 0.000 0.294 264 H C 2.279 177.489 175.328 -0.197 0.000 1.078 264 H CA 2.301 58.204 56.048 -0.243 0.000 1.246 264 H CB -0.080 29.471 29.762 -0.352 0.000 1.358 264 H HN 0.394 nan 8.280 nan 0.000 0.488 265 H N -0.104 118.925 119.070 -0.069 0.000 2.319 265 H HA -0.118 4.436 4.556 -0.003 0.000 0.297 265 H C 2.789 178.028 175.328 -0.149 0.000 1.097 265 H CA 1.445 57.430 56.048 -0.104 0.000 1.285 265 H CB -0.562 29.201 29.762 0.002 0.000 1.368 265 H HN 0.213 nan 8.280 nan 0.000 0.495 266 V N 1.298 121.209 119.914 -0.006 0.000 2.332 266 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 266 V C 2.865 178.851 176.094 -0.180 0.000 1.055 266 V CA 1.523 63.776 62.300 -0.080 0.000 1.038 266 V CB -0.651 31.123 31.823 -0.083 0.000 0.651 266 V HN 0.222 nan 8.190 nan 0.000 0.450 267 L N -0.802 120.250 121.223 -0.284 0.000 2.044 267 L HA -0.160 4.178 4.340 -0.002 0.000 0.205 267 L C 2.617 179.326 176.870 -0.268 0.000 1.075 267 L CA 1.477 56.058 54.840 -0.433 0.000 0.747 267 L CB -0.657 41.045 42.059 -0.594 0.000 0.903 267 L HN 0.329 nan 8.230 nan 0.000 0.435 268 Q N 0.895 120.512 119.800 -0.306 0.000 2.047 268 Q HA -0.312 4.027 4.340 -0.002 0.000 0.211 268 Q C 2.276 178.211 176.000 -0.109 0.000 1.005 268 Q CA 2.270 57.925 55.803 -0.246 0.000 0.866 268 Q CB -0.272 28.237 28.738 -0.381 0.000 0.938 268 Q HN 0.214 nan 8.270 nan 0.000 0.414 269 R N -1.227 119.219 120.500 -0.090 0.000 2.105 269 R HA -0.131 4.207 4.340 -0.002 0.000 0.239 269 R C 1.995 178.283 176.300 -0.020 0.000 1.135 269 R CA 1.900 57.976 56.100 -0.040 0.000 0.967 269 R CB -0.340 29.941 30.300 -0.031 0.000 0.861 269 R HN 0.398 nan 8.270 nan 0.000 0.442 270 T N 0.892 115.427 114.554 -0.030 0.000 2.777 270 T HA -0.115 4.233 4.350 -0.002 0.000 0.266 270 T C 1.659 176.419 174.700 0.100 0.000 1.040 270 T CA 1.161 63.282 62.100 0.035 0.000 1.141 270 T CB -0.145 68.739 68.868 0.026 0.000 0.868 270 T HN 0.146 nan 8.240 nan 0.000 0.444 271 I N 1.145 121.778 120.570 0.105 0.000 2.353 271 I HA -0.078 4.090 4.170 -0.002 0.000 0.248 271 I C 2.452 178.606 176.117 0.062 0.000 1.119 271 I CA 1.325 62.703 61.300 0.129 0.000 1.417 271 I CB -0.395 37.701 38.000 0.159 0.000 1.078 271 I HN 0.207 nan 8.210 nan 0.000 0.421 272 Q N -1.030 118.789 119.800 0.032 0.000 2.096 272 Q HA -0.275 4.063 4.340 -0.002 0.000 0.204 272 Q C 2.538 178.553 176.000 0.025 0.000 0.982 272 Q CA 2.012 57.827 55.803 0.021 0.000 0.850 272 Q CB -0.497 28.246 28.738 0.009 0.000 0.901 272 Q HN 0.659 nan 8.270 nan 0.000 0.422 273 C N -0.102 119.216 119.300 0.029 0.000 2.466 273 C HA 0.025 4.484 4.460 -0.002 0.000 0.278 273 C C 2.794 177.808 174.990 0.040 0.000 1.288 273 C CA 0.831 59.868 59.018 0.032 0.000 1.722 273 C CB -0.940 26.819 27.740 0.031 0.000 2.017 273 C HN 0.590 nan 8.230 nan 0.000 0.488 274 A N 0.558 123.410 122.820 0.053 0.000 1.877 274 A HA -0.124 4.194 4.320 -0.002 0.000 0.216 274 A C 2.347 179.950 177.584 0.031 0.000 1.186 274 A CA 2.162 54.229 52.037 0.051 0.000 0.620 274 A CB -0.746 18.295 19.000 0.067 0.000 0.822 274 A HN 0.561 nan 8.150 nan 0.000 0.443 275 K N -0.577 119.840 120.400 0.028 0.000 2.032 275 K HA -0.061 4.258 4.320 -0.002 0.000 0.209 275 K C 2.474 179.084 176.600 0.016 0.000 1.048 275 K CA 1.349 57.647 56.287 0.018 0.000 0.927 275 K CB -1.218 31.292 32.500 0.017 0.000 0.712 275 K HN 0.740 nan 8.250 nan 0.000 0.441 276 A N 0.615 123.447 122.820 0.019 0.000 1.902 276 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 276 A C 2.329 179.924 177.584 0.018 0.000 1.181 276 A CA 1.834 53.881 52.037 0.017 0.000 0.623 276 A CB -0.717 18.294 19.000 0.017 0.000 0.818 276 A HN 0.396 nan 8.150 nan 0.000 0.443 277 Q N -1.361 118.453 119.800 0.022 0.000 2.084 277 Q HA 0.010 4.349 4.340 -0.002 0.000 0.202 277 Q C 2.455 178.467 176.000 0.020 0.000 0.978 277 Q CA 1.422 57.239 55.803 0.024 0.000 0.844 277 Q CB -0.717 28.041 28.738 0.032 0.000 0.898 277 Q HN 0.898 nan 8.270 nan 0.000 0.426 278 A N -0.944 121.886 122.820 0.017 0.000 2.178 278 A HA 0.516 4.835 4.320 -0.002 0.000 0.211 278 A C 1.235 178.825 177.584 0.009 0.000 1.157 278 A CA 0.814 52.858 52.037 0.012 0.000 0.780 278 A CB -0.389 18.616 19.000 0.007 0.000 0.828 278 A HN 0.897 nan 8.150 nan 0.000 0.476 279 G N 0.135 108.941 108.800 0.009 0.000 2.721 279 G HA2 0.028 3.987 3.960 -0.002 0.000 0.686 279 G HA3 0.028 3.987 3.960 -0.002 0.000 0.686 279 G C -0.839 174.064 174.900 0.005 0.000 1.236 279 G CA -0.432 44.672 45.100 0.007 0.000 0.786 279 G HN 0.541 nan 8.290 nan 0.000 0.616 280 E N 0.838 121.041 120.200 0.005 0.000 2.498 280 E HA 0.427 4.776 4.350 -0.002 0.000 0.252 280 E C 1.422 178.023 176.600 0.002 0.000 1.025 280 E CA 1.238 57.641 56.400 0.004 0.000 0.938 280 E CB 0.568 30.270 29.700 0.005 0.000 0.947 280 E HN 2.173 nan 8.360 nan 0.000 0.478 281 G N 1.788 110.588 108.800 -0.000 0.000 2.792 281 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.201 281 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.201 281 G C 0.163 175.060 174.900 -0.005 0.000 1.322 281 G CA -0.304 44.795 45.100 -0.002 0.000 0.910 281 G HN 0.522 nan 8.290 nan 0.000 0.535 282 V N 2.867 122.778 119.914 -0.004 0.000 2.740 282 V HA 0.576 4.695 4.120 -0.002 0.000 0.303 282 V C 1.270 177.356 176.094 -0.012 0.000 1.054 282 V CA 0.542 62.838 62.300 -0.007 0.000 1.106 282 V CB 0.682 32.503 31.823 -0.003 0.000 0.957 282 V HN 1.076 nan 8.190 nan 0.000 0.486 283 R N 4.669 125.157 120.500 -0.019 0.000 2.340 283 R HA 0.558 4.897 4.340 -0.002 0.000 0.300 283 R C -2.353 173.928 176.300 -0.031 0.000 1.069 283 R CA -1.422 54.659 56.100 -0.031 0.000 0.984 283 R CB -0.870 29.406 30.300 -0.041 0.000 1.003 283 R HN 0.758 nan 8.270 nan 0.000 0.459 284 P HA 0.214 nan 4.420 nan 0.000 0.274 284 P C -0.125 177.149 177.300 -0.043 0.000 1.237 284 P CA -0.416 62.667 63.100 -0.028 0.000 0.793 284 P CB 1.167 32.855 31.700 -0.020 0.000 0.977 285 S N 1.447 117.132 115.700 -0.026 0.000 2.624 285 S HA 0.245 4.714 4.470 -0.002 0.000 0.263 285 S C -1.668 172.884 174.600 -0.079 0.000 1.287 285 S CA -0.817 57.358 58.200 -0.042 0.000 0.990 285 S CB -0.240 62.959 63.200 -0.002 0.000 0.950 285 S HN 0.222 nan 8.310 nan 0.000 0.561 286 P HA -0.121 nan 4.420 nan 0.000 0.216 286 P C 1.717 178.921 177.300 -0.160 0.000 1.150 286 P CA 1.107 64.048 63.100 -0.265 0.000 0.837 286 P CB -0.051 31.276 31.700 -0.621 0.000 0.786 287 M N -0.639 118.941 119.600 -0.034 0.000 2.117 287 M HA -0.232 4.246 4.480 -0.002 0.000 0.262 287 M C 1.767 178.158 176.300 0.153 0.000 1.065 287 M CA 1.964 57.402 55.300 0.231 0.000 1.114 287 M CB -0.540 32.230 32.600 0.283 0.000 1.361 287 M HN -0.012 nan 8.290 nan 0.000 0.408 288 Q N -0.333 119.521 119.800 0.090 0.000 2.378 288 Q HA -0.011 4.328 4.340 -0.002 0.000 0.205 288 Q C 1.545 177.602 176.000 0.095 0.000 0.954 288 Q CA 0.630 56.481 55.803 0.081 0.000 0.901 288 Q CB 0.135 28.902 28.738 0.050 0.000 0.981 288 Q HN 0.512 nan 8.270 nan 0.000 0.483 289 L N 0.689 121.969 121.223 0.096 0.000 2.607 289 L HA 0.080 4.419 4.340 -0.002 0.000 0.228 289 L C 0.198 177.219 176.870 0.251 0.000 1.123 289 L CA -0.191 54.737 54.840 0.146 0.000 0.890 289 L CB 0.324 42.390 42.059 0.013 0.000 1.103 289 L HN 0.093 nan 8.230 nan 0.000 0.468 290 E N 1.842 122.184 120.200 0.236 0.000 2.415 290 E HA 0.065 4.413 4.350 -0.002 0.000 0.263 290 E C -0.012 176.723 176.600 0.225 0.000 0.995 290 E CA -0.018 56.559 56.400 0.294 0.000 0.915 290 E CB 0.888 30.792 29.700 0.339 0.000 0.951 290 E HN 0.234 nan 8.360 nan 0.000 0.449 291 L N 3.855 125.191 121.223 0.189 0.000 2.667 291 L HA -0.113 4.226 4.340 -0.002 0.000 0.278 291 L C 1.185 177.973 176.870 -0.135 0.000 1.217 291 L CA 0.434 55.277 54.840 0.005 0.000 0.935 291 L CB -0.138 41.897 42.059 -0.040 0.000 1.193 291 L HN 0.145 nan 8.230 nan 0.000 0.493 292 R N 3.930 124.365 120.500 -0.108 0.000 3.247 292 R HA 0.025 4.363 4.340 -0.002 0.000 0.212 292 R C 0.718 176.894 176.300 -0.207 0.000 1.604 292 R CA -0.213 55.804 56.100 -0.138 0.000 1.279 292 R CB 0.083 30.351 30.300 -0.054 0.000 1.277 292 R HN 0.668 nan 8.270 nan 0.000 0.669 293 M N 1.193 120.532 119.600 -0.436 0.000 2.077 293 M HA -0.128 4.350 4.480 -0.002 0.000 0.261 293 M C 1.795 178.010 176.300 -0.142 0.000 1.070 293 M CA 1.714 56.803 55.300 -0.351 0.000 1.125 293 M CB -0.200 31.964 32.600 -0.728 0.000 1.339 293 M HN 0.184 nan 8.290 nan 0.000 0.409 294 V N 0.245 119.968 119.914 -0.319 0.000 2.287 294 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 294 V C 2.193 178.261 176.094 -0.043 0.000 1.053 294 V CA 1.990 64.098 62.300 -0.320 0.000 1.027 294 V CB -1.036 30.586 31.823 -0.334 0.000 0.646 294 V HN 0.508 nan 8.190 nan 0.000 0.447 295 Q N 0.228 119.997 119.800 -0.051 0.000 2.364 295 Q HA -0.075 4.264 4.340 -0.002 0.000 0.209 295 Q C 1.952 177.968 176.000 0.028 0.000 0.977 295 Q CA 1.288 57.089 55.803 -0.005 0.000 0.885 295 Q CB -0.360 28.366 28.738 -0.020 0.000 0.941 295 Q HN 0.591 nan 8.270 nan 0.000 0.464 296 S N 0.041 115.770 115.700 0.048 0.000 2.614 296 S HA 0.081 4.550 4.470 -0.002 0.000 0.230 296 S C 1.223 175.883 174.600 0.100 0.000 0.952 296 S CA -0.278 57.956 58.200 0.056 0.000 0.949 296 S CB 0.128 63.349 63.200 0.035 0.000 0.786 296 S HN 0.322 nan 8.310 nan 0.000 0.478 297 K N 2.376 122.879 120.400 0.171 0.000 2.015 297 K HA -0.189 4.129 4.320 -0.002 0.000 0.216 297 K C 2.024 178.658 176.600 0.056 0.000 1.052 297 K CA 1.308 57.699 56.287 0.173 0.000 0.937 297 K CB -0.065 32.593 32.500 0.264 0.000 0.719 297 K HN 0.103 nan 8.250 nan 0.000 0.446 298 R N 0.904 121.429 120.500 0.043 0.000 2.105 298 R HA -0.114 4.224 4.340 -0.002 0.000 0.239 298 R C 1.837 178.133 176.300 -0.007 0.000 1.135 298 R CA 1.599 57.706 56.100 0.011 0.000 0.967 298 R CB -0.682 29.616 30.300 -0.003 0.000 0.861 298 R HN 0.510 nan 8.270 nan 0.000 0.442 299 D N 0.333 120.716 120.400 -0.028 0.000 2.224 299 D HA -0.065 4.574 4.640 -0.002 0.000 0.205 299 D C 2.002 178.339 176.300 0.062 0.000 0.965 299 D CA 0.713 54.677 54.000 -0.059 0.000 0.852 299 D CB -0.068 40.664 40.800 -0.112 0.000 0.947 299 D HN 0.261 nan 8.370 nan 0.000 0.494 300 I N 1.337 121.952 120.570 0.076 0.000 2.286 300 I HA -0.190 3.979 4.170 -0.002 0.000 0.245 300 I C 2.270 178.490 176.117 0.171 0.000 1.104 300 I CA 0.909 62.279 61.300 0.116 0.000 1.397 300 I CB -0.191 37.817 38.000 0.013 0.000 1.072 300 I HN -0.090 nan 8.210 nan 0.000 0.417 301 E N 0.228 120.483 120.200 0.093 0.000 2.077 301 E HA -0.220 4.128 4.350 -0.002 0.000 0.193 301 E C 0.252 176.985 176.600 0.222 0.000 0.989 301 E CA 1.144 57.611 56.400 0.112 0.000 0.800 301 E CB -0.042 29.686 29.700 0.047 0.000 0.746 301 E HN 0.321 nan 8.360 nan 0.000 0.452 302 D N -0.053 120.442 120.400 0.159 0.000 2.527 302 D HA 0.127 4.765 4.640 -0.002 0.000 0.242 302 D C -2.784 173.535 176.300 0.030 0.000 1.285 302 D CA -1.674 52.392 54.000 0.110 0.000 0.886 302 D CB 0.874 41.712 40.800 0.063 0.000 1.402 302 D HN -0.185 nan 8.370 nan 0.000 0.528 303 P HA 0.168 nan 4.420 nan 0.000 0.276 303 P C -0.264 177.042 177.300 0.011 0.000 1.230 303 P CA -0.262 62.855 63.100 0.028 0.000 0.776 303 P CB 0.978 32.709 31.700 0.053 0.000 0.888 304 E N 2.900 123.156 120.200 0.095 0.000 2.257 304 E HA 0.135 4.484 4.350 -0.002 0.000 0.278 304 E C 0.053 176.746 176.600 0.154 0.000 1.049 304 E CA -0.669 55.799 56.400 0.114 0.000 0.876 304 E CB 0.267 30.032 29.700 0.108 0.000 1.035 304 E HN 0.263 nan 8.360 nan 0.000 0.419 305 I N 6.396 126.965 120.570 -0.001 0.000 2.581 305 I HA -0.077 4.092 4.170 -0.002 0.000 0.285 305 I C 1.137 177.208 176.117 -0.077 0.000 1.129 305 I CA 0.387 61.645 61.300 -0.070 0.000 1.397 305 I CB 0.129 38.068 38.000 -0.103 0.000 1.399 305 I HN 0.484 nan 8.210 nan 0.000 0.537 306 V N 4.846 124.669 119.914 -0.151 0.000 3.432 306 V HA 0.340 4.459 4.120 -0.002 0.000 0.298 306 V C 0.209 176.176 176.094 -0.211 0.000 1.464 306 V CA -0.020 62.152 62.300 -0.213 0.000 1.046 306 V CB 0.564 32.148 31.823 -0.398 0.000 0.887 306 V HN 0.381 nan 8.190 nan 0.000 0.441 307 V N 0.209 120.024 119.914 -0.165 0.000 2.709 307 V HA 0.519 4.638 4.120 -0.002 0.000 0.308 307 V C -0.407 175.635 176.094 -0.087 0.000 1.062 307 V CA -0.325 61.908 62.300 -0.112 0.000 0.901 307 V CB 1.861 33.628 31.823 -0.095 0.000 1.003 307 V HN 0.318 nan 8.190 nan 0.000 0.425 308 Q N 1.516 121.278 119.800 -0.063 0.000 2.245 308 Q HA 0.768 5.107 4.340 -0.002 0.000 0.256 308 Q C 0.122 176.098 176.000 -0.040 0.000 0.942 308 Q CA -0.306 55.464 55.803 -0.056 0.000 0.896 308 Q CB 2.103 30.811 28.738 -0.049 0.000 1.272 308 Q HN 1.180 nan 8.270 nan 0.000 0.442 309 A N 1.762 124.559 122.820 -0.038 0.000 2.331 309 A HA 0.536 4.855 4.320 -0.002 0.000 0.283 309 A C 0.215 177.787 177.584 -0.019 0.000 1.142 309 A CA -0.368 51.656 52.037 -0.021 0.000 0.812 309 A CB 0.462 19.451 19.000 -0.018 0.000 1.074 309 A HN 0.723 nan 8.150 nan 0.000 0.497 310 T N 2.772 117.319 114.554 -0.012 0.000 2.761 310 T HA 0.358 4.707 4.350 -0.002 0.000 0.296 310 T C 0.466 175.163 174.700 -0.006 0.000 0.934 310 T CA -0.195 61.898 62.100 -0.012 0.000 1.091 310 T CB 0.305 69.165 68.868 -0.013 0.000 0.896 310 T HN 0.431 nan 8.240 nan 0.000 0.515 311 V N 4.940 124.849 119.914 -0.008 0.000 2.843 311 V HA 0.246 4.364 4.120 -0.002 0.000 0.305 311 V C 0.295 176.388 176.094 -0.002 0.000 1.065 311 V CA -0.427 61.871 62.300 -0.003 0.000 1.116 311 V CB 0.715 32.535 31.823 -0.006 0.000 0.968 311 V HN 0.562 nan 8.190 nan 0.000 0.487 312 L N 0.000 121.225 121.223 0.003 0.000 2.949 312 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 312 L CA 0.000 54.842 54.840 0.003 0.000 0.813 312 L CB 0.000 42.065 42.059 0.009 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502