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 3km0_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTVVLITGC SSGIGLHLAV RLASDPSQSF KVYATLRDLK TQGRLWEAAR DATA SEQUENCE ALACPPGSLE TLQLDVRDSK SVAAARERVT EGRVDVLVCN AGLGLLGPLE DATA SEQUENCE ALGEDAVASV LDVNVVGTVR MLQAFLPDMK RRGSGRVLVT GSVGGLMGLP DATA SEQUENCE FNDVYCASKF ALEGLCESLA VLLLPFGVHL SLIECGPVHX XXXXXXXXXX DATA SEQUENCE XEVLDRTDIH TFHRFYQYLA HSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 2 R N 1.377 121.862 120.500 -0.024 0.000 2.410 2 R HA 0.522 4.671 4.340 -0.319 0.000 0.288 2 R C -0.891 175.421 176.300 0.020 0.000 1.051 2 R CA 0.156 56.237 56.100 -0.032 0.000 1.021 2 R CB 0.856 31.142 30.300 -0.023 0.000 1.032 2 R HN 0.511 nan 8.270 nan 0.000 0.481 3 T N 2.976 117.552 114.554 0.035 0.000 2.775 3 T HA 0.086 4.244 4.350 -0.319 0.000 0.287 3 T C 0.275 175.097 174.700 0.202 0.000 0.909 3 T CA -0.494 61.697 62.100 0.151 0.000 1.081 3 T CB 0.115 69.158 68.868 0.290 0.000 0.891 3 T HN 0.225 nan 8.240 nan 0.000 0.544 4 V N 4.923 124.929 119.914 0.154 0.000 2.409 4 V HA 0.095 4.023 4.120 -0.319 0.000 0.270 4 V C 0.584 176.761 176.094 0.139 0.000 1.019 4 V CA -0.449 61.955 62.300 0.174 0.000 1.066 4 V CB -0.541 31.390 31.823 0.181 0.000 1.021 4 V HN 0.605 nan 8.190 nan 0.000 0.476 5 V N 6.489 126.474 119.914 0.119 0.000 2.532 5 V HA 0.546 4.474 4.120 -0.319 0.000 0.295 5 V C -0.152 175.967 176.094 0.040 0.000 1.041 5 V CA -0.643 61.672 62.300 0.025 0.000 0.926 5 V CB 1.886 33.680 31.823 -0.048 0.000 0.992 5 V HN 0.760 nan 8.190 nan 0.000 0.457 6 L N 5.476 126.656 121.223 -0.071 0.000 2.404 6 L HA 0.653 4.802 4.340 -0.319 0.000 0.272 6 L C -1.087 175.689 176.870 -0.157 0.000 0.980 6 L CA -0.262 54.519 54.840 -0.098 0.000 0.836 6 L CB 1.264 43.184 42.059 -0.231 0.000 1.238 6 L HN 0.574 nan 8.230 nan 0.000 0.408 7 I N 3.724 124.227 120.570 -0.111 0.000 2.354 7 I HA 0.365 4.344 4.170 -0.319 0.000 0.292 7 I C 0.389 176.442 176.117 -0.106 0.000 0.989 7 I CA -0.461 60.761 61.300 -0.132 0.000 1.188 7 I CB 1.955 39.857 38.000 -0.163 0.000 1.342 7 I HN 0.563 nan 8.210 nan 0.000 0.457 8 T N 1.668 116.164 114.554 -0.096 0.000 2.882 8 T HA 0.560 4.719 4.350 -0.319 0.000 0.287 8 T C 0.659 175.323 174.700 -0.059 0.000 0.992 8 T CA -0.287 61.777 62.100 -0.060 0.000 1.076 8 T CB 1.423 70.269 68.868 -0.038 0.000 0.961 8 T HN 1.145 nan 8.240 nan 0.000 0.490 9 G N 1.070 109.845 108.800 -0.041 0.000 2.462 9 G HA2 -0.193 3.575 3.960 -0.319 0.000 0.283 9 G HA3 -0.193 3.575 3.960 -0.319 0.000 0.283 9 G C 0.428 175.292 174.900 -0.061 0.000 1.043 9 G CA -0.269 44.810 45.100 -0.035 0.000 1.300 9 G HN 1.001 nan 8.290 nan 0.000 0.518 10 C N 0.948 120.205 119.300 -0.073 0.000 2.906 10 C HA 0.262 4.530 4.460 -0.319 0.000 0.274 10 C C 2.774 177.707 174.990 -0.096 0.000 1.257 10 C CA 0.797 59.752 59.018 -0.105 0.000 1.695 10 C CB -0.690 26.966 27.740 -0.140 0.000 1.958 10 C HN 1.077 nan 8.230 nan 0.000 0.619 11 S N 1.345 117.008 115.700 -0.061 0.000 2.423 11 S HA -0.030 4.249 4.470 -0.319 0.000 0.231 11 S C 0.790 175.374 174.600 -0.028 0.000 1.014 11 S CA 1.240 59.413 58.200 -0.045 0.000 0.965 11 S CB -0.212 62.977 63.200 -0.019 0.000 0.785 11 S HN 0.715 nan 8.310 nan 0.000 0.495 12 S N -1.489 114.205 115.700 -0.011 0.000 2.790 12 S HA 0.721 5.000 4.470 -0.319 0.000 0.292 12 S C 0.579 175.206 174.600 0.045 0.000 1.197 12 S CA -0.318 57.897 58.200 0.026 0.000 0.851 12 S CB 0.670 63.891 63.200 0.036 0.000 1.217 12 S HN 1.650 nan 8.310 nan 0.000 0.526 13 G N 1.151 110.001 108.800 0.083 0.000 2.566 13 G HA2 -0.265 3.504 3.960 -0.319 0.000 0.280 13 G HA3 -0.265 3.504 3.960 -0.319 0.000 0.280 13 G C 0.621 175.496 174.900 -0.041 0.000 1.225 13 G CA 0.427 45.525 45.100 -0.003 0.000 0.966 13 G HN 1.302 nan 8.290 nan 0.000 0.560 14 I N 1.621 122.137 120.570 -0.090 0.000 2.087 14 I HA -0.146 3.832 4.170 -0.319 0.000 0.240 14 I C 3.151 179.158 176.117 -0.184 0.000 1.054 14 I CA 2.926 64.141 61.300 -0.141 0.000 1.311 14 I CB -0.815 37.108 38.000 -0.128 0.000 1.024 14 I HN 0.739 nan 8.210 nan 0.000 0.402 15 G N 0.303 109.007 108.800 -0.160 0.000 2.433 15 G HA2 -0.235 3.534 3.960 -0.319 0.000 0.216 15 G HA3 -0.235 3.534 3.960 -0.319 0.000 0.216 15 G C 1.704 176.508 174.900 -0.159 0.000 1.186 15 G CA 0.907 45.888 45.100 -0.198 0.000 0.779 15 G HN 0.392 nan 8.290 nan 0.000 0.543 16 L N -0.269 120.902 121.223 -0.087 0.000 1.951 16 L HA -0.260 3.889 4.340 -0.319 0.000 0.222 16 L C 2.779 179.595 176.870 -0.090 0.000 1.078 16 L CA 2.431 57.216 54.840 -0.090 0.000 0.778 16 L CB -0.716 41.321 42.059 -0.037 0.000 0.893 16 L HN 0.371 nan 8.230 nan 0.000 0.436 17 H N -0.770 118.213 119.070 -0.145 0.000 2.321 17 H HA -0.251 4.114 4.556 -0.319 0.000 0.295 17 H C 2.188 177.411 175.328 -0.174 0.000 1.102 17 H CA 1.890 57.856 56.048 -0.137 0.000 1.266 17 H CB -0.192 29.505 29.762 -0.108 0.000 1.363 17 H HN 0.353 nan 8.280 nan 0.000 0.492 18 L N 1.278 122.421 121.223 -0.134 0.000 2.017 18 L HA -0.113 4.036 4.340 -0.319 0.000 0.208 18 L C 2.696 179.429 176.870 -0.229 0.000 1.073 18 L CA 1.823 56.517 54.840 -0.244 0.000 0.745 18 L CB -1.148 40.640 42.059 -0.451 0.000 0.894 18 L HN 0.200 nan 8.230 nan 0.000 0.432 19 A N -0.683 122.003 122.820 -0.223 0.000 1.903 19 A HA -0.251 3.878 4.320 -0.319 0.000 0.219 19 A C 2.217 179.693 177.584 -0.179 0.000 1.191 19 A CA 3.074 54.987 52.037 -0.207 0.000 0.638 19 A CB -1.403 17.466 19.000 -0.218 0.000 0.823 19 A HN 0.599 nan 8.150 nan 0.000 0.451 20 V N -2.900 116.911 119.914 -0.172 0.000 3.406 20 V HA 0.119 4.047 4.120 -0.319 0.000 0.263 20 V C 2.149 178.186 176.094 -0.096 0.000 1.172 20 V CA 1.694 63.912 62.300 -0.137 0.000 1.140 20 V CB -0.676 31.052 31.823 -0.158 0.000 0.784 20 V HN 0.468 nan 8.190 nan 0.000 0.467 21 R N 0.873 121.312 120.500 -0.100 0.000 2.062 21 R HA 0.121 4.270 4.340 -0.319 0.000 0.229 21 R C 2.027 178.287 176.300 -0.067 0.000 1.128 21 R CA 1.862 57.921 56.100 -0.067 0.000 0.960 21 R CB -0.742 29.512 30.300 -0.076 0.000 0.855 21 R HN 0.547 nan 8.270 nan 0.000 0.432 22 L N 0.118 121.250 121.223 -0.152 0.000 1.970 22 L HA -0.095 4.053 4.340 -0.319 0.000 0.212 22 L C 2.472 179.372 176.870 0.050 0.000 1.071 22 L CA 1.527 56.257 54.840 -0.185 0.000 0.751 22 L CB -0.836 40.956 42.059 -0.444 0.000 0.889 22 L HN 0.340 nan 8.230 nan 0.000 0.432 23 A N -0.663 122.155 122.820 -0.002 0.000 2.245 23 A HA -0.177 3.951 4.320 -0.319 0.000 0.217 23 A C 2.112 179.733 177.584 0.062 0.000 1.171 23 A CA 1.906 53.965 52.037 0.036 0.000 0.688 23 A CB -0.443 18.544 19.000 -0.020 0.000 0.781 23 A HN 0.560 nan 8.150 nan 0.000 0.479 24 S N -1.670 114.069 115.700 0.065 0.000 2.893 24 S HA 0.185 4.463 4.470 -0.319 0.000 0.258 24 S C -0.272 174.366 174.600 0.064 0.000 1.034 24 S CA 0.144 58.372 58.200 0.047 0.000 1.167 24 S CB -0.322 62.888 63.200 0.016 0.000 1.137 24 S HN 0.318 nan 8.310 nan 0.000 0.650 25 D N 2.740 123.212 120.400 0.119 0.000 2.414 25 D HA 0.325 4.774 4.640 -0.319 0.000 0.242 25 D C -1.587 174.759 176.300 0.076 0.000 1.129 25 D CA -1.540 52.538 54.000 0.130 0.000 0.885 25 D CB 1.289 42.254 40.800 0.275 0.000 1.198 25 D HN 0.032 nan 8.370 nan 0.000 0.437 26 P HA -0.126 nan 4.420 nan 0.000 0.226 26 P C 1.036 178.336 177.300 -0.001 0.000 1.146 26 P CA 0.856 63.968 63.100 0.021 0.000 0.773 26 P CB 0.086 31.798 31.700 0.020 0.000 0.772 27 S N -0.841 114.851 115.700 -0.014 0.000 2.355 27 S HA -0.208 4.071 4.470 -0.319 0.000 0.222 27 S C 1.396 175.933 174.600 -0.105 0.000 1.031 27 S CA 1.159 59.312 58.200 -0.078 0.000 0.993 27 S CB -0.887 62.225 63.200 -0.146 0.000 0.859 27 S HN 0.139 nan 8.310 nan 0.000 0.453 28 Q N -0.492 119.250 119.800 -0.096 0.000 2.459 28 Q HA -0.140 4.009 4.340 -0.319 0.000 0.244 28 Q C 0.976 176.889 176.000 -0.146 0.000 0.737 28 Q CA 0.700 56.461 55.803 -0.071 0.000 1.243 28 Q CB -2.142 26.567 28.738 -0.047 0.000 1.302 28 Q HN 0.844 nan 8.270 nan 0.000 0.740 29 S N -1.236 114.262 115.700 -0.336 0.000 2.524 29 S HA 0.208 4.487 4.470 -0.319 0.000 0.216 29 S C 0.208 174.538 174.600 -0.450 0.000 0.987 29 S CA -0.232 57.701 58.200 -0.445 0.000 0.909 29 S CB 0.216 63.108 63.200 -0.512 0.000 0.781 29 S HN 0.242 nan 8.310 nan 0.000 0.521 30 F N 2.328 122.270 119.950 -0.014 0.000 2.404 30 F HA 0.707 5.043 4.527 -0.318 0.000 0.339 30 F C 0.170 175.950 175.800 -0.034 0.000 1.105 30 F CA -1.289 56.699 58.000 -0.020 0.000 1.087 30 F CB 1.306 40.290 39.000 -0.027 0.000 1.143 30 F HN -0.059 nan 8.300 nan 0.000 0.491 31 K N 2.487 122.985 120.400 0.163 0.000 2.450 31 K HA 0.684 4.812 4.320 -0.319 0.000 0.257 31 K C -2.005 174.590 176.600 -0.008 0.000 0.953 31 K CA -0.435 55.870 56.287 0.030 0.000 0.844 31 K CB 1.234 33.740 32.500 0.010 0.000 1.103 31 K HN 0.427 nan 8.250 nan 0.000 0.429 32 V N 5.718 125.569 119.914 -0.105 0.000 2.407 32 V HA 0.397 4.325 4.120 -0.319 0.000 0.291 32 V C -1.202 174.788 176.094 -0.172 0.000 1.018 32 V CA -0.803 61.437 62.300 -0.100 0.000 0.842 32 V CB 0.783 32.551 31.823 -0.091 0.000 0.996 32 V HN 0.636 nan 8.190 nan 0.000 0.426 33 Y N 2.925 123.198 120.300 -0.045 0.000 2.353 33 Y HA 0.694 5.052 4.550 -0.319 0.000 0.340 33 Y C 0.542 176.390 175.900 -0.086 0.000 0.972 33 Y CA -0.402 57.674 58.100 -0.040 0.000 1.157 33 Y CB 1.772 40.223 38.460 -0.014 0.000 1.157 33 Y HN 0.715 nan 8.280 nan 0.000 0.495 34 A N 2.907 125.736 122.820 0.015 0.000 2.291 34 A HA 0.650 4.779 4.320 -0.319 0.000 0.311 34 A C -0.066 177.491 177.584 -0.044 0.000 1.224 34 A CA -0.620 51.373 52.037 -0.072 0.000 0.821 34 A CB 0.242 19.133 19.000 -0.183 0.000 1.172 34 A HN 0.666 nan 8.150 nan 0.000 0.494 35 T N 0.127 114.661 114.554 -0.033 0.000 2.925 35 T HA 0.818 4.977 4.350 -0.319 0.000 0.285 35 T C -0.584 174.098 174.700 -0.030 0.000 1.021 35 T CA -0.612 61.482 62.100 -0.009 0.000 1.042 35 T CB 0.961 69.831 68.868 0.003 0.000 1.037 35 T HN 0.424 nan 8.240 nan 0.000 0.481 36 L N 1.297 122.513 121.223 -0.012 0.000 2.505 36 L HA 0.552 4.700 4.340 -0.319 0.000 0.259 36 L C 1.393 178.266 176.870 0.006 0.000 0.952 36 L CA -0.899 53.934 54.840 -0.013 0.000 0.840 36 L CB 2.170 44.219 42.059 -0.017 0.000 1.358 36 L HN 0.775 nan 8.230 nan 0.000 0.409 37 R N 0.981 121.486 120.500 0.008 0.000 2.143 37 R HA -0.166 3.983 4.340 -0.319 0.000 0.239 37 R C -0.629 175.684 176.300 0.020 0.000 1.126 37 R CA 2.420 58.530 56.100 0.016 0.000 0.927 37 R CB -0.016 30.295 30.300 0.018 0.000 0.860 37 R HN 0.863 nan 8.270 nan 0.000 0.433 38 D N -1.568 118.844 120.400 0.020 0.000 2.457 38 D HA 0.216 4.664 4.640 -0.319 0.000 0.240 38 D C 0.383 176.701 176.300 0.030 0.000 1.041 38 D CA -0.550 53.466 54.000 0.027 0.000 0.861 38 D CB 1.411 42.227 40.800 0.027 0.000 1.394 38 D HN 0.020 nan 8.370 nan 0.000 0.473 39 L N 0.653 121.901 121.223 0.042 0.000 2.240 39 L HA 0.046 4.195 4.340 -0.319 0.000 0.211 39 L C 2.244 179.151 176.870 0.062 0.000 1.106 39 L CA 0.628 55.502 54.840 0.058 0.000 0.793 39 L CB -0.492 41.616 42.059 0.082 0.000 0.927 39 L HN 0.477 nan 8.230 nan 0.000 0.446 40 K N 0.313 120.743 120.400 0.050 0.000 2.304 40 K HA -0.250 3.879 4.320 -0.319 0.000 0.204 40 K C 1.771 178.398 176.600 0.046 0.000 1.044 40 K CA 1.811 58.125 56.287 0.046 0.000 0.932 40 K CB -0.132 32.389 32.500 0.035 0.000 0.735 40 K HN 0.559 nan 8.250 nan 0.000 0.468 41 T N -2.388 112.190 114.554 0.039 0.000 3.086 41 T HA -0.021 4.138 4.350 -0.319 0.000 0.250 41 T C 1.639 176.354 174.700 0.025 0.000 1.074 41 T CA 0.177 62.294 62.100 0.029 0.000 0.988 41 T CB 0.202 69.080 68.868 0.017 0.000 0.988 41 T HN 0.415 nan 8.240 nan 0.000 0.530 42 Q N 1.485 121.312 119.800 0.044 0.000 2.119 42 Q HA 0.024 4.173 4.340 -0.319 0.000 0.201 42 Q C 2.442 178.501 176.000 0.099 0.000 0.972 42 Q CA 1.611 57.438 55.803 0.041 0.000 0.847 42 Q CB -1.412 27.384 28.738 0.097 0.000 0.903 42 Q HN 0.481 nan 8.270 nan 0.000 0.433 43 G N 2.618 111.509 108.800 0.152 0.000 2.785 43 G HA2 -0.406 3.363 3.960 -0.319 0.000 0.225 43 G HA3 -0.406 3.363 3.960 -0.319 0.000 0.225 43 G C 1.636 176.597 174.900 0.102 0.000 1.093 43 G CA 1.655 46.848 45.100 0.154 0.000 0.740 43 G HN 0.660 nan 8.290 nan 0.000 0.629 44 R N -0.347 120.177 120.500 0.040 0.000 2.140 44 R HA 0.298 4.447 4.340 -0.319 0.000 0.213 44 R C 2.331 178.598 176.300 -0.054 0.000 1.059 44 R CA 0.454 56.557 56.100 0.006 0.000 1.000 44 R CB -0.685 29.619 30.300 0.006 0.000 0.910 44 R HN 0.292 nan 8.270 nan 0.000 0.455 45 L N 0.698 121.844 121.223 -0.128 0.000 1.997 45 L HA -0.264 3.884 4.340 -0.319 0.000 0.227 45 L C 1.977 178.706 176.870 -0.236 0.000 1.087 45 L CA 2.457 57.134 54.840 -0.272 0.000 0.797 45 L CB -0.544 41.243 42.059 -0.453 0.000 0.902 45 L HN 0.398 nan 8.230 nan 0.000 0.441 46 W N -0.590 120.688 121.300 -0.037 0.000 2.388 46 W HA -0.188 4.281 4.660 -0.319 0.000 0.294 46 W C 2.654 179.153 176.519 -0.034 0.000 1.212 46 W CA 0.226 57.552 57.345 -0.033 0.000 1.271 46 W CB -0.067 29.380 29.460 -0.022 0.000 1.126 46 W HN 0.212 nan 8.180 nan 0.000 0.535 47 E N 0.661 120.989 120.200 0.214 0.000 2.110 47 E HA -0.166 3.992 4.350 -0.319 0.000 0.193 47 E C 2.122 178.755 176.600 0.056 0.000 0.988 47 E CA 1.633 58.100 56.400 0.111 0.000 0.804 47 E CB -0.570 29.168 29.700 0.064 0.000 0.745 47 E HN 0.161 nan 8.360 nan 0.000 0.458 48 A N 0.316 123.135 122.820 -0.001 0.000 2.014 48 A HA 0.092 4.221 4.320 -0.319 0.000 0.218 48 A C 2.251 179.805 177.584 -0.050 0.000 1.163 48 A CA 1.551 53.545 52.037 -0.070 0.000 0.652 48 A CB -0.350 18.551 19.000 -0.164 0.000 0.808 48 A HN 0.259 nan 8.150 nan 0.000 0.449 49 A N -0.631 122.186 122.820 -0.006 0.000 2.123 49 A HA 0.071 4.199 4.320 -0.319 0.000 0.214 49 A C 2.088 179.733 177.584 0.102 0.000 1.152 49 A CA 1.456 53.511 52.037 0.031 0.000 0.728 49 A CB -0.274 18.756 19.000 0.051 0.000 0.814 49 A HN 0.370 nan 8.150 nan 0.000 0.464 50 R N 0.520 121.091 120.500 0.118 0.000 2.112 50 R HA 0.211 4.360 4.340 -0.319 0.000 0.216 50 R C 1.840 178.166 176.300 0.043 0.000 1.080 50 R CA 1.486 57.639 56.100 0.089 0.000 0.996 50 R CB -1.299 29.057 30.300 0.094 0.000 0.902 50 R HN 0.266 nan 8.270 nan 0.000 0.449 51 A N 0.094 122.929 122.820 0.025 0.000 2.245 51 A HA -0.052 4.077 4.320 -0.319 0.000 0.217 51 A C 1.493 179.079 177.584 0.004 0.000 1.171 51 A CA 1.361 53.402 52.037 0.007 0.000 0.688 51 A CB -0.268 18.725 19.000 -0.011 0.000 0.781 51 A HN 0.334 nan 8.150 nan 0.000 0.479 52 L N -3.290 117.939 121.223 0.010 0.000 3.360 52 L HA 0.500 4.648 4.340 -0.319 0.000 0.303 52 L C 0.984 177.864 176.870 0.017 0.000 1.218 52 L CA 1.098 55.942 54.840 0.005 0.000 1.059 52 L CB 0.261 42.312 42.059 -0.013 0.000 1.468 52 L HN 0.699 nan 8.230 nan 0.000 0.614 53 A N -0.731 122.105 122.820 0.027 0.000 2.667 53 A HA -0.251 3.877 4.320 -0.319 0.000 0.298 53 A C 0.620 178.224 177.584 0.032 0.000 1.483 53 A CA 0.717 52.771 52.037 0.028 0.000 0.738 53 A CB -2.984 16.027 19.000 0.018 0.000 1.067 53 A HN 0.330 nan 8.150 nan 0.000 0.451 54 C N 2.490 121.819 119.300 0.048 0.000 2.627 54 C HA 0.479 4.747 4.460 -0.319 0.000 0.404 54 C C -0.596 174.429 174.990 0.059 0.000 1.340 54 C CA -0.247 58.804 59.018 0.056 0.000 1.758 54 C CB -0.253 27.536 27.740 0.081 0.000 2.501 54 C HN 0.721 nan 8.230 nan 0.000 0.588 55 P HA 0.236 nan 4.420 nan 0.000 0.272 55 P C -2.541 174.781 177.300 0.036 0.000 1.223 55 P CA -1.134 61.984 63.100 0.030 0.000 0.784 55 P CB -0.205 31.506 31.700 0.017 0.000 0.923 56 P HA 0.057 nan 4.420 nan 0.000 0.269 56 P C 0.932 178.242 177.300 0.018 0.000 1.209 56 P CA 0.722 63.835 63.100 0.021 0.000 0.776 56 P CB -0.041 31.656 31.700 -0.004 0.000 0.876 57 G N 2.014 110.828 108.800 0.023 0.000 2.187 57 G HA2 -0.313 3.456 3.960 -0.319 0.000 0.261 57 G HA3 -0.313 3.456 3.960 -0.319 0.000 0.261 57 G C 0.811 175.697 174.900 -0.023 0.000 1.000 57 G CA 0.653 45.749 45.100 -0.008 0.000 0.718 57 G HN 0.718 nan 8.290 nan 0.000 0.519 58 S N -1.721 113.981 115.700 0.002 0.000 2.575 58 S HA 0.582 4.860 4.470 -0.319 0.000 0.215 58 S C 0.375 174.956 174.600 -0.032 0.000 0.966 58 S CA 0.720 58.917 58.200 -0.004 0.000 0.911 58 S CB 0.611 63.827 63.200 0.025 0.000 0.780 58 S HN 1.231 nan 8.310 nan 0.000 0.514 59 L N 2.063 123.272 121.223 -0.023 0.000 2.752 59 L HA 0.519 4.667 4.340 -0.319 0.000 0.257 59 L C -1.774 175.113 176.870 0.029 0.000 0.968 59 L CA -0.172 54.636 54.840 -0.054 0.000 0.953 59 L CB 1.641 43.672 42.059 -0.046 0.000 1.286 59 L HN -0.014 nan 8.230 nan 0.000 0.443 60 E N 1.639 121.772 120.200 -0.112 0.000 2.222 60 E HA 0.706 4.865 4.350 -0.319 0.000 0.272 60 E C -0.160 176.476 176.600 0.061 0.000 0.982 60 E CA -0.479 55.949 56.400 0.047 0.000 0.842 60 E CB 1.654 31.366 29.700 0.020 0.000 1.144 60 E HN 0.576 nan 8.360 nan 0.000 0.397 61 T N -0.844 113.801 114.554 0.152 0.000 2.925 61 T HA 0.796 4.954 4.350 -0.319 0.000 0.285 61 T C 0.150 174.936 174.700 0.143 0.000 1.021 61 T CA -0.723 61.425 62.100 0.081 0.000 1.042 61 T CB 0.640 69.551 68.868 0.072 0.000 1.037 61 T HN 0.288 nan 8.240 nan 0.000 0.481 62 L N 0.293 121.577 121.223 0.101 0.000 2.341 62 L HA 0.568 4.717 4.340 -0.319 0.000 0.254 62 L C -0.090 176.817 176.870 0.060 0.000 1.040 62 L CA -1.262 53.636 54.840 0.097 0.000 0.837 62 L CB 2.040 44.158 42.059 0.099 0.000 1.425 62 L HN 0.595 nan 8.230 nan 0.000 0.414 63 Q N 1.384 121.218 119.800 0.057 0.000 2.230 63 Q HA 0.680 4.829 4.340 -0.319 0.000 0.248 63 Q C -1.446 174.578 176.000 0.040 0.000 0.915 63 Q CA -0.548 55.280 55.803 0.042 0.000 0.900 63 Q CB 2.161 30.924 28.738 0.042 0.000 1.229 63 Q HN 0.538 nan 8.270 nan 0.000 0.439 64 L N 3.026 124.269 121.223 0.033 0.000 2.752 64 L HA 0.221 4.370 4.340 -0.319 0.000 0.257 64 L C -1.590 175.297 176.870 0.030 0.000 0.968 64 L CA -0.476 54.386 54.840 0.037 0.000 0.953 64 L CB 1.617 43.703 42.059 0.045 0.000 1.286 64 L HN 0.519 nan 8.230 nan 0.000 0.443 65 D N 2.947 123.364 120.400 0.029 0.000 2.344 65 D HA 0.124 4.572 4.640 -0.319 0.000 0.253 65 D C 1.332 177.649 176.300 0.029 0.000 1.255 65 D CA 0.090 54.105 54.000 0.026 0.000 0.894 65 D CB 1.628 42.441 40.800 0.022 0.000 1.067 65 D HN 0.417 nan 8.370 nan 0.000 0.492 66 V N 2.465 122.397 119.914 0.030 0.000 2.970 66 V HA -0.094 3.835 4.120 -0.319 0.000 0.260 66 V C 1.789 177.900 176.094 0.028 0.000 1.100 66 V CA 0.945 63.266 62.300 0.034 0.000 1.122 66 V CB -0.471 31.371 31.823 0.032 0.000 0.721 66 V HN 0.356 nan 8.190 nan 0.000 0.483 67 R N 1.122 121.636 120.500 0.023 0.000 2.236 67 R HA 0.107 4.256 4.340 -0.319 0.000 0.208 67 R C 0.437 176.746 176.300 0.015 0.000 1.036 67 R CA 0.915 57.026 56.100 0.019 0.000 1.001 67 R CB -0.124 30.187 30.300 0.019 0.000 0.896 67 R HN 0.620 nan 8.270 nan 0.000 0.464 68 D N -0.100 120.309 120.400 0.016 0.000 2.381 68 D HA 0.057 4.506 4.640 -0.319 0.000 0.235 68 D C 0.644 176.949 176.300 0.009 0.000 1.068 68 D CA -0.474 53.533 54.000 0.011 0.000 0.832 68 D CB 1.539 42.347 40.800 0.012 0.000 1.101 68 D HN -0.035 nan 8.370 nan 0.000 0.515 69 S N 3.669 119.369 115.700 0.001 0.000 2.489 69 S HA -0.048 4.231 4.470 -0.319 0.000 0.228 69 S C 1.576 176.165 174.600 -0.019 0.000 0.995 69 S CA 0.155 58.350 58.200 -0.008 0.000 0.934 69 S CB 0.013 63.203 63.200 -0.017 0.000 0.771 69 S HN 0.364 nan 8.310 nan 0.000 0.522 70 K N 1.639 122.030 120.400 -0.014 0.000 2.148 70 K HA 0.046 4.174 4.320 -0.319 0.000 0.204 70 K C 2.444 179.036 176.600 -0.013 0.000 1.050 70 K CA 1.197 57.473 56.287 -0.018 0.000 0.942 70 K CB -0.435 32.058 32.500 -0.012 0.000 0.724 70 K HN 0.530 nan 8.250 nan 0.000 0.446 71 S N 0.405 116.105 115.700 -0.001 0.000 2.414 71 S HA -0.052 4.227 4.470 -0.319 0.000 0.227 71 S C 2.069 176.679 174.600 0.017 0.000 1.022 71 S CA 0.665 58.870 58.200 0.010 0.000 0.958 71 S CB -0.026 63.184 63.200 0.018 0.000 0.797 71 S HN -0.012 nan 8.310 nan 0.000 0.493 72 V N 2.510 122.433 119.914 0.016 0.000 2.261 72 V HA -0.132 3.797 4.120 -0.319 0.000 0.246 72 V C 3.119 179.185 176.094 -0.046 0.000 1.047 72 V CA 1.896 64.213 62.300 0.028 0.000 1.015 72 V CB -1.529 30.307 31.823 0.021 0.000 0.642 72 V HN 0.651 nan 8.190 nan 0.000 0.446 73 A N -0.074 122.701 122.820 -0.075 0.000 1.908 73 A HA -0.161 3.967 4.320 -0.319 0.000 0.218 73 A C 2.447 179.989 177.584 -0.070 0.000 1.181 73 A CA 2.298 54.273 52.037 -0.104 0.000 0.627 73 A CB -0.908 18.038 19.000 -0.090 0.000 0.818 73 A HN 0.598 nan 8.150 nan 0.000 0.445 74 A N 0.014 122.814 122.820 -0.033 0.000 1.859 74 A HA 0.040 4.169 4.320 -0.319 0.000 0.217 74 A C 2.544 180.124 177.584 -0.007 0.000 1.198 74 A CA 2.631 54.659 52.037 -0.016 0.000 0.629 74 A CB -1.252 17.748 19.000 -0.001 0.000 0.830 74 A HN 1.240 nan 8.150 nan 0.000 0.446 75 A N -1.194 121.635 122.820 0.016 0.000 2.019 75 A HA -0.157 3.971 4.320 -0.319 0.000 0.219 75 A C 2.259 179.858 177.584 0.026 0.000 1.164 75 A CA 1.575 53.631 52.037 0.033 0.000 0.644 75 A CB -0.491 18.556 19.000 0.079 0.000 0.805 75 A HN 0.508 nan 8.150 nan 0.000 0.449 76 R N 0.187 120.689 120.500 0.003 0.000 2.066 76 R HA -0.165 3.984 4.340 -0.319 0.000 0.232 76 R C 2.202 178.458 176.300 -0.073 0.000 1.131 76 R CA 1.607 57.672 56.100 -0.058 0.000 0.955 76 R CB -0.363 29.738 30.300 -0.331 0.000 0.851 76 R HN 0.874 nan 8.270 nan 0.000 0.432 77 E N -0.095 120.061 120.200 -0.073 0.000 2.284 77 E HA -0.219 3.940 4.350 -0.319 0.000 0.200 77 E C 1.280 177.856 176.600 -0.041 0.000 1.008 77 E CA 1.157 57.526 56.400 -0.051 0.000 0.829 77 E CB -0.063 29.616 29.700 -0.037 0.000 0.744 77 E HN 0.073 nan 8.360 nan 0.000 0.491 78 R N 0.640 121.102 120.500 -0.064 0.000 2.362 78 R HA 0.186 4.335 4.340 -0.319 0.000 0.227 78 R C -0.090 176.094 176.300 -0.194 0.000 0.905 78 R CA 0.046 56.107 56.100 -0.065 0.000 1.067 78 R CB 0.777 31.057 30.300 -0.033 0.000 1.078 78 R HN 0.061 nan 8.270 nan 0.000 0.516 79 V N 2.402 122.160 119.914 -0.260 0.000 2.326 79 V HA -0.008 3.921 4.120 -0.319 0.000 0.249 79 V C 1.526 177.613 176.094 -0.013 0.000 1.114 79 V CA 0.242 62.376 62.300 -0.276 0.000 1.028 79 V CB 0.286 31.974 31.823 -0.226 0.000 1.170 79 V HN 0.255 nan 8.190 nan 0.000 0.494 80 T N 3.940 118.549 114.554 0.092 0.000 2.602 80 T HA -0.324 3.834 4.350 -0.319 0.000 0.264 80 T C 1.705 176.462 174.700 0.095 0.000 1.085 80 T CA 2.542 64.713 62.100 0.118 0.000 1.164 80 T CB -0.171 68.806 68.868 0.181 0.000 0.860 80 T HN 0.770 nan 8.240 nan 0.000 0.442 81 E N 0.407 120.682 120.200 0.124 0.000 2.333 81 E HA 0.071 4.229 4.350 -0.319 0.000 0.200 81 E C 1.591 178.232 176.600 0.068 0.000 1.010 81 E CA 0.725 57.183 56.400 0.097 0.000 0.841 81 E CB -0.761 29.015 29.700 0.125 0.000 0.757 81 E HN 0.654 nan 8.360 nan 0.000 0.508 82 G N 1.188 110.021 108.800 0.056 0.000 2.233 82 G HA2 -0.396 3.372 3.960 -0.319 0.000 0.270 82 G HA3 -0.396 3.372 3.960 -0.319 0.000 0.270 82 G C -0.078 174.851 174.900 0.049 0.000 1.011 82 G CA 0.779 45.903 45.100 0.040 0.000 0.762 82 G HN 0.425 nan 8.290 nan 0.000 0.511 83 R N -2.234 118.307 120.500 0.069 0.000 2.536 83 R HA 0.623 4.771 4.340 -0.319 0.000 0.269 83 R C -1.211 175.150 176.300 0.100 0.000 1.113 83 R CA -1.111 55.038 56.100 0.081 0.000 0.948 83 R CB 1.289 31.631 30.300 0.070 0.000 1.237 83 R HN 0.205 nan 8.270 nan 0.000 0.441 84 V N 3.047 123.032 119.914 0.119 0.000 2.481 84 V HA 0.160 4.089 4.120 -0.319 0.000 0.286 84 V C 0.024 176.162 176.094 0.072 0.000 1.042 84 V CA -0.256 62.097 62.300 0.088 0.000 0.928 84 V CB 1.657 33.509 31.823 0.048 0.000 0.986 84 V HN 0.892 nan 8.190 nan 0.000 0.462 85 D N 2.349 122.791 120.400 0.070 0.000 2.269 85 D HA 0.081 4.530 4.640 -0.319 0.000 0.220 85 D C 0.272 176.604 176.300 0.053 0.000 0.962 85 D CA 1.063 55.105 54.000 0.070 0.000 0.884 85 D CB 0.681 41.536 40.800 0.091 0.000 1.023 85 D HN 0.333 nan 8.370 nan 0.000 0.484 86 V N 2.114 122.051 119.914 0.038 0.000 2.417 86 V HA 0.303 4.231 4.120 -0.319 0.000 0.291 86 V C -0.576 175.482 176.094 -0.060 0.000 1.024 86 V CA -0.769 61.533 62.300 0.004 0.000 0.861 86 V CB 2.246 34.069 31.823 0.001 0.000 0.985 86 V HN -0.017 nan 8.190 nan 0.000 0.436 87 L N 6.620 127.793 121.223 -0.084 0.000 2.319 87 L HA 0.629 4.777 4.340 -0.319 0.000 0.281 87 L C -0.415 176.398 176.870 -0.094 0.000 1.005 87 L CA -0.071 54.671 54.840 -0.163 0.000 0.828 87 L CB 1.815 43.730 42.059 -0.241 0.000 1.227 87 L HN 0.472 nan 8.230 nan 0.000 0.415 88 V N 4.116 123.970 119.914 -0.101 0.000 2.333 88 V HA 0.300 4.228 4.120 -0.319 0.000 0.274 88 V C -0.215 175.845 176.094 -0.055 0.000 1.028 88 V CA -0.615 61.664 62.300 -0.035 0.000 0.851 88 V CB 0.880 32.661 31.823 -0.070 0.000 1.000 88 V HN 0.814 nan 8.190 nan 0.000 0.456 89 C N 4.886 124.181 119.300 -0.008 0.000 2.225 89 C HA 0.394 4.662 4.460 -0.319 0.000 0.328 89 C C 1.367 176.378 174.990 0.035 0.000 1.187 89 C CA -0.279 58.737 59.018 -0.003 0.000 1.665 89 C CB -0.727 27.013 27.740 0.001 0.000 2.253 89 C HN 1.035 nan 8.230 nan 0.000 0.497 90 N N 1.758 120.464 118.700 0.010 0.000 2.663 90 N HA 0.162 4.710 4.740 -0.319 0.000 0.250 90 N C 0.884 176.402 175.510 0.014 0.000 1.043 90 N CA 0.398 53.457 53.050 0.015 0.000 0.929 90 N CB -0.112 38.338 38.487 -0.062 0.000 1.665 90 N HN 0.694 nan 8.380 nan 0.000 0.484 91 A N 0.326 123.145 122.820 -0.001 0.000 2.600 91 A HA 0.412 4.540 4.320 -0.319 0.000 0.253 91 A C 0.581 178.184 177.584 0.033 0.000 0.997 91 A CA 1.126 53.171 52.037 0.013 0.000 0.820 91 A CB -1.070 17.936 19.000 0.010 0.000 0.888 91 A HN 0.523 nan 8.150 nan 0.000 0.508 92 G N 0.856 109.686 108.800 0.051 0.000 2.695 92 G HA2 0.628 4.397 3.960 -0.319 0.000 0.290 92 G HA3 0.628 4.397 3.960 -0.319 0.000 0.290 92 G C -1.163 173.796 174.900 0.099 0.000 1.410 92 G CA -0.859 44.288 45.100 0.079 0.000 0.844 92 G HN 0.860 nan 8.290 nan 0.000 0.478 93 L N -0.167 121.140 121.223 0.140 0.000 2.393 93 L HA 0.758 4.906 4.340 -0.319 0.000 0.260 93 L C 0.631 177.662 176.870 0.270 0.000 1.002 93 L CA -1.072 53.861 54.840 0.155 0.000 0.818 93 L CB 2.341 44.469 42.059 0.114 0.000 1.369 93 L HN 0.772 nan 8.230 nan 0.000 0.412 94 G N 0.815 109.721 108.800 0.177 0.000 2.488 94 G HA2 0.693 4.462 3.960 -0.319 0.000 0.318 94 G HA3 0.693 4.462 3.960 -0.319 0.000 0.318 94 G C -1.479 173.499 174.900 0.131 0.000 1.188 94 G CA -0.358 44.812 45.100 0.116 0.000 0.944 94 G HN 0.376 nan 8.290 nan 0.000 0.495 95 L N 0.307 121.596 121.223 0.110 0.000 2.845 95 L HA 0.426 4.575 4.340 -0.319 0.000 0.253 95 L C -1.536 175.385 176.870 0.085 0.000 0.959 95 L CA -0.517 54.385 54.840 0.104 0.000 1.001 95 L CB 1.430 43.566 42.059 0.127 0.000 1.374 95 L HN 0.527 nan 8.230 nan 0.000 0.469 96 L N 4.340 125.600 121.223 0.062 0.000 2.334 96 L HA 1.096 5.245 4.340 -0.319 0.000 0.276 96 L C 0.116 176.992 176.870 0.010 0.000 1.014 96 L CA 0.707 55.583 54.840 0.060 0.000 0.815 96 L CB 1.734 43.876 42.059 0.138 0.000 1.268 96 L HN 0.745 nan 8.230 nan 0.000 0.428 97 G N 3.320 112.016 108.800 -0.172 0.000 2.356 97 G HA2 0.216 3.985 3.960 -0.319 0.000 0.300 97 G HA3 0.216 3.985 3.960 -0.319 0.000 0.300 97 G C -3.373 171.393 174.900 -0.225 0.000 1.331 97 G CA -0.882 43.974 45.100 -0.406 0.000 0.905 97 G HN 0.445 nan 8.290 nan 0.000 0.587 98 P HA 0.300 nan 4.420 nan 0.000 0.276 98 P C 1.203 178.491 177.300 -0.019 0.000 1.230 98 P CA -0.574 62.557 63.100 0.053 0.000 0.776 98 P CB 1.236 33.018 31.700 0.137 0.000 0.888 99 L N 4.540 125.729 121.223 -0.055 0.000 2.051 99 L HA -0.259 3.889 4.340 -0.319 0.000 0.214 99 L C 1.426 178.282 176.870 -0.024 0.000 1.076 99 L CA 2.182 56.994 54.840 -0.047 0.000 0.758 99 L CB -1.036 40.982 42.059 -0.068 0.000 0.890 99 L HN 0.377 nan 8.230 nan 0.000 0.433 100 E N -0.700 119.491 120.200 -0.015 0.000 2.511 100 E HA 0.079 4.237 4.350 -0.319 0.000 0.196 100 E C 1.650 178.247 176.600 -0.004 0.000 1.066 100 E CA 0.733 57.129 56.400 -0.007 0.000 0.871 100 E CB -0.407 29.293 29.700 -0.001 0.000 0.863 100 E HN 0.528 nan 8.360 nan 0.000 0.520 101 A N 0.758 123.576 122.820 -0.003 0.000 2.275 101 A HA 0.189 4.318 4.320 -0.319 0.000 0.212 101 A C 0.544 178.127 177.584 -0.001 0.000 1.201 101 A CA -0.161 51.874 52.037 -0.005 0.000 0.843 101 A CB 0.077 19.077 19.000 0.000 0.000 0.873 101 A HN 0.160 nan 8.150 nan 0.000 0.492 102 L N 0.633 121.856 121.223 -0.001 0.000 2.350 102 L HA 0.409 4.558 4.340 -0.319 0.000 0.275 102 L C 0.925 177.799 176.870 0.007 0.000 1.099 102 L CA -0.505 54.338 54.840 0.006 0.000 0.808 102 L CB 1.241 43.303 42.059 0.005 0.000 1.149 102 L HN 0.316 nan 8.230 nan 0.000 0.442 103 G N 1.372 110.180 108.800 0.013 0.000 2.432 103 G HA2 0.112 3.880 3.960 -0.319 0.000 0.257 103 G HA3 0.112 3.880 3.960 -0.319 0.000 0.257 103 G C 0.577 175.484 174.900 0.011 0.000 1.238 103 G CA -0.329 44.778 45.100 0.011 0.000 0.838 103 G HN 0.831 nan 8.290 nan 0.000 0.547 104 E N 0.713 120.917 120.200 0.008 0.000 2.051 104 E HA -0.165 3.993 4.350 -0.319 0.000 0.192 104 E C 1.966 178.572 176.600 0.010 0.000 0.991 104 E CA 1.456 57.860 56.400 0.007 0.000 0.799 104 E CB 0.113 29.815 29.700 0.003 0.000 0.748 104 E HN 0.775 nan 8.360 nan 0.000 0.449 105 D N 0.351 120.758 120.400 0.011 0.000 2.265 105 D HA -0.171 4.277 4.640 -0.319 0.000 0.208 105 D C 1.660 177.972 176.300 0.020 0.000 0.977 105 D CA 1.014 55.023 54.000 0.014 0.000 0.871 105 D CB -0.027 40.782 40.800 0.014 0.000 0.925 105 D HN 0.124 nan 8.370 nan 0.000 0.485 106 A N 1.356 124.189 122.820 0.023 0.000 1.850 106 A HA 0.029 4.158 4.320 -0.319 0.000 0.212 106 A C 2.648 180.253 177.584 0.034 0.000 1.208 106 A CA 0.879 52.935 52.037 0.031 0.000 0.609 106 A CB -0.805 18.216 19.000 0.035 0.000 0.860 106 A HN 0.114 nan 8.150 nan 0.000 0.448 107 V N 0.528 120.459 119.914 0.028 0.000 2.252 107 V HA -0.396 3.532 4.120 -0.319 0.000 0.255 107 V C 3.033 179.140 176.094 0.022 0.000 1.071 107 V CA 2.558 64.873 62.300 0.025 0.000 1.050 107 V CB -1.509 30.323 31.823 0.014 0.000 0.654 107 V HN 0.628 nan 8.190 nan 0.000 0.448 108 A N -1.203 121.627 122.820 0.017 0.000 1.902 108 A HA -0.215 3.913 4.320 -0.319 0.000 0.217 108 A C 2.479 180.074 177.584 0.018 0.000 1.181 108 A CA 2.265 54.310 52.037 0.014 0.000 0.623 108 A CB -0.758 18.249 19.000 0.011 0.000 0.818 108 A HN 0.482 nan 8.150 nan 0.000 0.443 109 S N -0.802 114.913 115.700 0.023 0.000 2.383 109 S HA -0.100 4.179 4.470 -0.319 0.000 0.227 109 S C 1.908 176.529 174.600 0.036 0.000 1.026 109 S CA 1.279 59.496 58.200 0.028 0.000 0.981 109 S CB -0.330 62.887 63.200 0.029 0.000 0.818 109 S HN 0.319 nan 8.310 nan 0.000 0.472 110 V N 1.902 121.842 119.914 0.044 0.000 2.343 110 V HA -0.135 3.793 4.120 -0.319 0.000 0.247 110 V C 2.034 178.149 176.094 0.035 0.000 1.051 110 V CA 1.565 63.898 62.300 0.057 0.000 1.036 110 V CB -0.556 31.318 31.823 0.086 0.000 0.654 110 V HN 0.441 nan 8.190 nan 0.000 0.451 111 L N -0.034 121.202 121.223 0.023 0.000 2.291 111 L HA -0.129 4.020 4.340 -0.319 0.000 0.214 111 L C 2.168 179.044 176.870 0.010 0.000 1.120 111 L CA 1.736 56.582 54.840 0.010 0.000 0.799 111 L CB -0.524 41.537 42.059 0.004 0.000 0.925 111 L HN 0.427 nan 8.230 nan 0.000 0.446 112 D N -0.413 119.996 120.400 0.015 0.000 2.183 112 D HA -0.111 4.337 4.640 -0.319 0.000 0.205 112 D C 2.090 178.400 176.300 0.018 0.000 0.962 112 D CA 0.664 54.673 54.000 0.014 0.000 0.849 112 D CB 0.308 41.116 40.800 0.014 0.000 0.978 112 D HN -0.017 nan 8.370 nan 0.000 0.488 113 V N 0.845 120.773 119.914 0.023 0.000 2.237 113 V HA -0.204 3.725 4.120 -0.319 0.000 0.245 113 V C 2.078 178.186 176.094 0.023 0.000 1.046 113 V CA 1.935 64.252 62.300 0.027 0.000 1.007 113 V CB -0.779 31.065 31.823 0.036 0.000 0.638 113 V HN 0.265 nan 8.190 nan 0.000 0.445 114 N N -0.125 118.587 118.700 0.020 0.000 2.171 114 N HA -0.066 4.483 4.740 -0.319 0.000 0.184 114 N C 1.543 177.050 175.510 -0.005 0.000 1.021 114 N CA 1.397 54.450 53.050 0.005 0.000 0.854 114 N CB -0.273 38.206 38.487 -0.013 0.000 0.994 114 N HN 0.400 nan 8.380 nan 0.000 0.426 115 V N -0.064 119.848 119.914 -0.004 0.000 2.602 115 V HA 0.017 3.945 4.120 -0.319 0.000 0.235 115 V C 2.322 178.417 176.094 0.002 0.000 1.087 115 V CA 0.559 62.856 62.300 -0.005 0.000 1.117 115 V CB -0.650 31.169 31.823 -0.006 0.000 0.820 115 V HN -0.037 nan 8.190 nan 0.000 0.490 116 V N 1.742 121.659 119.914 0.005 0.000 2.332 116 V HA -0.175 3.753 4.120 -0.319 0.000 0.248 116 V C 2.739 178.840 176.094 0.013 0.000 1.055 116 V CA 2.280 64.584 62.300 0.007 0.000 1.038 116 V CB -1.882 29.945 31.823 0.006 0.000 0.651 116 V HN 0.591 nan 8.190 nan 0.000 0.450 117 G N -0.130 108.680 108.800 0.017 0.000 2.503 117 G HA2 -0.283 3.486 3.960 -0.319 0.000 0.221 117 G HA3 -0.283 3.486 3.960 -0.319 0.000 0.221 117 G C 1.636 176.553 174.900 0.029 0.000 1.131 117 G CA 1.825 46.939 45.100 0.024 0.000 0.756 117 G HN 0.505 nan 8.290 nan 0.000 0.572 118 T N 0.381 114.947 114.554 0.020 0.000 2.896 118 T HA -0.009 4.149 4.350 -0.319 0.000 0.263 118 T C 2.576 177.292 174.700 0.027 0.000 1.050 118 T CA 0.818 62.931 62.100 0.022 0.000 1.140 118 T CB -0.135 68.739 68.868 0.009 0.000 0.877 118 T HN 0.074 nan 8.240 nan 0.000 0.457 119 V N 2.070 121.994 119.914 0.018 0.000 2.282 119 V HA -0.254 3.675 4.120 -0.319 0.000 0.249 119 V C 2.515 178.622 176.094 0.022 0.000 1.057 119 V CA 1.744 64.053 62.300 0.014 0.000 1.032 119 V CB -0.612 31.214 31.823 0.005 0.000 0.645 119 V HN 0.428 nan 8.190 nan 0.000 0.447 120 R N -0.926 119.590 120.500 0.026 0.000 2.241 120 R HA -0.049 4.100 4.340 -0.319 0.000 0.224 120 R C 2.078 178.414 176.300 0.060 0.000 1.101 120 R CA 1.096 57.212 56.100 0.026 0.000 0.995 120 R CB -0.193 30.121 30.300 0.025 0.000 0.870 120 R HN 0.479 nan 8.270 nan 0.000 0.463 121 M N -0.305 119.360 119.600 0.108 0.000 2.556 121 M HA 0.029 4.318 4.480 -0.319 0.000 0.264 121 M C 2.181 178.653 176.300 0.287 0.000 1.163 121 M CA 0.943 56.391 55.300 0.246 0.000 1.186 121 M CB -0.309 32.400 32.600 0.181 0.000 1.321 121 M HN 0.085 nan 8.290 nan 0.000 0.485 122 L N 0.472 121.779 121.223 0.140 0.000 1.989 122 L HA -0.253 3.895 4.340 -0.319 0.000 0.211 122 L C 2.551 179.455 176.870 0.056 0.000 1.071 122 L CA 1.589 56.486 54.840 0.095 0.000 0.749 122 L CB -0.902 41.179 42.059 0.037 0.000 0.890 122 L HN 0.377 nan 8.230 nan 0.000 0.431 123 Q N -0.266 119.546 119.800 0.020 0.000 2.135 123 Q HA -0.218 3.930 4.340 -0.319 0.000 0.204 123 Q C 2.370 178.326 176.000 -0.073 0.000 0.981 123 Q CA 1.664 57.452 55.803 -0.026 0.000 0.856 123 Q CB -0.311 28.408 28.738 -0.031 0.000 0.902 123 Q HN 0.596 nan 8.270 nan 0.000 0.425 124 A N -0.426 122.327 122.820 -0.111 0.000 1.968 124 A HA -0.066 4.063 4.320 -0.319 0.000 0.217 124 A C 1.366 178.666 177.584 -0.473 0.000 1.169 124 A CA 0.992 52.825 52.037 -0.340 0.000 0.638 124 A CB -0.133 18.550 19.000 -0.527 0.000 0.812 124 A HN 0.339 nan 8.150 nan 0.000 0.446 125 F N -1.334 118.592 119.950 -0.040 0.000 2.712 125 F HA 0.293 4.628 4.527 -0.319 0.000 0.297 125 F C 1.688 177.461 175.800 -0.045 0.000 1.114 125 F CA -0.092 57.884 58.000 -0.039 0.000 1.305 125 F CB 0.034 39.014 39.000 -0.033 0.000 1.086 125 F HN 0.004 nan 8.300 nan 0.000 0.599 126 L N 0.541 121.823 121.223 0.099 0.000 2.141 126 L HA -0.062 4.086 4.340 -0.319 0.000 0.209 126 L C -0.594 176.252 176.870 -0.040 0.000 1.094 126 L CA 0.816 55.663 54.840 0.012 0.000 0.763 126 L CB -1.853 40.179 42.059 -0.045 0.000 0.908 126 L HN 0.026 nan 8.230 nan 0.000 0.437 127 P HA -0.243 nan 4.420 nan 0.000 0.217 127 P C 1.096 178.378 177.300 -0.030 0.000 1.162 127 P CA 1.815 64.881 63.100 -0.058 0.000 0.901 127 P CB 0.043 31.706 31.700 -0.060 0.000 0.793 128 D N -1.923 118.471 120.400 -0.010 0.000 2.183 128 D HA -0.098 4.351 4.640 -0.319 0.000 0.203 128 D C 1.867 178.186 176.300 0.031 0.000 0.969 128 D CA 1.050 55.057 54.000 0.012 0.000 0.842 128 D CB -0.450 40.363 40.800 0.021 0.000 0.957 128 D HN 0.052 nan 8.370 nan 0.000 0.484 129 M N -0.214 119.405 119.600 0.032 0.000 2.099 129 M HA -0.082 4.206 4.480 -0.319 0.000 0.262 129 M C 2.130 178.443 176.300 0.022 0.000 1.067 129 M CA 1.239 56.557 55.300 0.031 0.000 1.124 129 M CB -0.146 32.469 32.600 0.026 0.000 1.353 129 M HN -0.114 nan 8.290 nan 0.000 0.410 130 K N 0.139 120.524 120.400 -0.026 0.000 2.063 130 K HA -0.156 3.973 4.320 -0.319 0.000 0.208 130 K C 2.020 178.706 176.600 0.143 0.000 1.048 130 K CA 1.410 57.700 56.287 0.006 0.000 0.928 130 K CB -0.230 32.139 32.500 -0.217 0.000 0.713 130 K HN 0.281 nan 8.250 nan 0.000 0.442 131 R N 0.477 121.024 120.500 0.078 0.000 2.092 131 R HA -0.011 4.137 4.340 -0.319 0.000 0.231 131 R C 2.219 178.566 176.300 0.078 0.000 1.119 131 R CA 1.116 57.267 56.100 0.084 0.000 0.970 131 R CB -0.043 30.285 30.300 0.048 0.000 0.864 131 R HN 0.166 nan 8.270 nan 0.000 0.440 132 R N -0.418 120.122 120.500 0.067 0.000 2.193 132 R HA 0.030 4.179 4.340 -0.319 0.000 0.213 132 R C 1.057 177.396 176.300 0.064 0.000 1.055 132 R CA 0.761 56.895 56.100 0.057 0.000 0.995 132 R CB 0.031 30.361 30.300 0.050 0.000 0.893 132 R HN 0.353 nan 8.270 nan 0.000 0.459 133 G N 1.970 110.828 108.800 0.097 0.000 2.305 133 G HA2 -0.308 3.460 3.960 -0.319 0.000 0.287 133 G HA3 -0.308 3.460 3.960 -0.319 0.000 0.287 133 G C -0.079 174.850 174.900 0.050 0.000 1.036 133 G CA 0.745 45.904 45.100 0.098 0.000 0.887 133 G HN 0.553 nan 8.290 nan 0.000 0.505 134 S N -1.895 113.830 115.700 0.040 0.000 2.615 134 S HA 0.960 5.239 4.470 -0.319 0.000 0.268 134 S C -0.259 174.358 174.600 0.028 0.000 1.146 134 S CA 0.405 58.616 58.200 0.019 0.000 0.818 134 S CB 1.759 64.982 63.200 0.039 0.000 1.111 134 S HN 2.591 nan 8.310 nan 0.000 0.465 135 G N 1.305 110.126 108.800 0.036 0.000 2.351 135 G HA2 0.352 4.120 3.960 -0.319 0.000 0.472 135 G HA3 0.352 4.120 3.960 -0.319 0.000 0.472 135 G C -1.844 173.095 174.900 0.065 0.000 1.570 135 G CA -1.126 44.001 45.100 0.046 0.000 0.921 135 G HN 0.700 nan 8.290 nan 0.000 0.674 136 R N 0.371 120.916 120.500 0.076 0.000 2.589 136 R HA 0.773 4.922 4.340 -0.319 0.000 0.293 136 R C -0.651 175.669 176.300 0.034 0.000 0.963 136 R CA -0.814 55.334 56.100 0.080 0.000 0.905 136 R CB 2.175 32.519 30.300 0.073 0.000 1.144 136 R HN 0.491 nan 8.270 nan 0.000 0.459 137 V N 4.257 124.190 119.914 0.032 0.000 2.588 137 V HA 0.488 4.416 4.120 -0.319 0.000 0.304 137 V C -0.261 175.838 176.094 0.009 0.000 1.042 137 V CA -0.794 61.509 62.300 0.006 0.000 0.877 137 V CB 2.126 33.952 31.823 0.005 0.000 0.996 137 V HN 0.513 nan 8.190 nan 0.000 0.425 138 L N 4.973 126.204 121.223 0.014 0.000 2.362 138 L HA 0.735 4.883 4.340 -0.319 0.000 0.275 138 L C -0.928 175.975 176.870 0.055 0.000 0.998 138 L CA -0.839 54.008 54.840 0.012 0.000 0.820 138 L CB 2.261 44.356 42.059 0.060 0.000 1.270 138 L HN 0.359 nan 8.230 nan 0.000 0.415 139 V N 0.694 120.604 119.914 -0.007 0.000 2.448 139 V HA 0.294 4.223 4.120 -0.319 0.000 0.295 139 V C 0.317 176.407 176.094 -0.007 0.000 1.025 139 V CA -0.668 61.642 62.300 0.016 0.000 0.859 139 V CB 1.808 33.620 31.823 -0.018 0.000 0.988 139 V HN 0.801 nan 8.190 nan 0.000 0.431 140 T N 3.858 118.482 114.554 0.117 0.000 2.752 140 T HA 0.532 4.690 4.350 -0.319 0.000 0.295 140 T C 0.512 175.218 174.700 0.009 0.000 0.923 140 T CA 0.415 62.595 62.100 0.133 0.000 1.112 140 T CB 0.096 69.186 68.868 0.369 0.000 0.884 140 T HN 0.973 nan 8.240 nan 0.000 0.525 141 G N 2.658 111.415 108.800 -0.073 0.000 2.753 141 G HA2 0.648 4.417 3.960 -0.319 0.000 0.285 141 G HA3 0.648 4.417 3.960 -0.319 0.000 0.285 141 G C -0.864 173.990 174.900 -0.076 0.000 1.344 141 G CA -0.717 44.321 45.100 -0.103 0.000 1.050 141 G HN 0.883 nan 8.290 nan 0.000 0.532 142 S N -2.684 112.956 115.700 -0.100 0.000 2.618 142 S HA 0.376 4.655 4.470 -0.319 0.000 0.277 142 S C 0.707 175.235 174.600 -0.120 0.000 1.138 142 S CA -0.464 57.700 58.200 -0.061 0.000 0.844 142 S CB 1.722 64.945 63.200 0.039 0.000 1.127 142 S HN 0.379 nan 8.310 nan 0.000 0.474 143 V N 2.777 122.606 119.914 -0.142 0.000 2.719 143 V HA 0.087 4.016 4.120 -0.319 0.000 0.252 143 V C 2.397 178.432 176.094 -0.098 0.000 1.065 143 V CA 2.114 64.304 62.300 -0.183 0.000 1.086 143 V CB -0.776 30.774 31.823 -0.456 0.000 0.700 143 V HN 0.989 nan 8.190 nan 0.000 0.467 144 G N -0.068 108.739 108.800 0.012 0.000 2.653 144 G HA2 -0.068 3.701 3.960 -0.319 0.000 0.212 144 G HA3 -0.068 3.701 3.960 -0.319 0.000 0.212 144 G C 1.269 176.190 174.900 0.035 0.000 1.138 144 G CA 0.777 45.961 45.100 0.140 0.000 0.782 144 G HN 0.606 nan 8.290 nan 0.000 0.535 145 G N -0.462 108.235 108.800 -0.172 0.000 3.159 145 G HA2 0.287 4.055 3.960 -0.319 0.000 0.232 145 G HA3 0.287 4.055 3.960 -0.319 0.000 0.232 145 G C 1.285 175.686 174.900 -0.831 0.000 1.116 145 G CA -0.154 44.710 45.100 -0.394 0.000 0.767 145 G HN 0.390 nan 8.290 nan 0.000 0.547 146 L N -0.523 120.357 121.223 -0.573 0.000 2.537 146 L HA 0.492 4.641 4.340 -0.319 0.000 0.224 146 L C 0.814 177.427 176.870 -0.429 0.000 1.065 146 L CA 0.362 54.910 54.840 -0.488 0.000 0.860 146 L CB 0.165 42.118 42.059 -0.177 0.000 1.086 146 L HN 0.316 nan 8.230 nan 0.000 0.482 147 M N -2.567 116.897 119.600 -0.228 0.000 2.682 147 M HA 0.612 4.900 4.480 -0.319 0.000 0.272 147 M C -0.534 175.957 176.300 0.317 0.000 1.232 147 M CA -0.685 54.610 55.300 -0.007 0.000 0.849 147 M CB 1.425 33.956 32.600 -0.115 0.000 1.695 147 M HN -0.164 nan 8.290 nan 0.000 0.481 148 G N 1.499 110.490 108.800 0.318 0.000 2.420 148 G HA2 0.689 4.457 3.960 -0.319 0.000 0.284 148 G HA3 0.689 4.457 3.960 -0.319 0.000 0.284 148 G C -1.249 173.876 174.900 0.374 0.000 1.177 148 G CA -0.818 44.489 45.100 0.345 0.000 0.841 148 G HN 0.675 nan 8.290 nan 0.000 0.527 149 L N 2.645 124.040 121.223 0.286 0.000 2.409 149 L HA 0.346 4.494 4.340 -0.319 0.000 0.272 149 L C -2.320 174.637 176.870 0.144 0.000 0.980 149 L CA -2.076 52.926 54.840 0.271 0.000 0.826 149 L CB 2.653 44.895 42.059 0.305 0.000 1.268 149 L HN 0.299 nan 8.230 nan 0.000 0.407 150 P HA 0.029 nan 4.420 nan 0.000 0.263 150 P C 0.058 177.222 177.300 -0.228 0.000 1.175 150 P CA 0.327 63.411 63.100 -0.028 0.000 0.761 150 P CB 0.078 31.949 31.700 0.284 0.000 0.794 151 F N -0.012 119.775 119.950 -0.272 0.000 2.890 151 F HA -0.286 4.067 4.527 -0.290 0.000 0.346 151 F C 0.610 176.257 175.800 -0.255 0.000 0.660 151 F CA 1.200 58.980 58.000 -0.368 0.000 1.091 151 F CB -2.420 36.240 39.000 -0.566 0.000 1.535 151 F HN 0.349 nan 8.300 nan 0.000 0.314 152 N N 0.370 119.059 118.700 -0.018 0.000 2.380 152 N HA 0.108 4.657 4.740 -0.319 0.000 0.255 152 N C 0.675 176.271 175.510 0.143 0.000 1.158 152 N CA 0.172 53.289 53.050 0.111 0.000 0.878 152 N CB -0.023 38.584 38.487 0.201 0.000 1.138 152 N HN 0.294 nan 8.380 nan 0.000 0.509 153 D N 0.106 120.528 120.400 0.038 0.000 2.104 153 D HA -0.131 4.317 4.640 -0.319 0.000 0.194 153 D C 1.579 177.895 176.300 0.026 0.000 0.994 153 D CA 1.200 55.200 54.000 -0.000 0.000 0.830 153 D CB 0.126 40.890 40.800 -0.061 0.000 0.959 153 D HN 0.122 nan 8.370 nan 0.000 0.452 154 V N 0.571 120.514 119.914 0.048 0.000 2.591 154 V HA -0.206 3.723 4.120 -0.319 0.000 0.249 154 V C 2.165 178.322 176.094 0.104 0.000 1.053 154 V CA 0.996 63.328 62.300 0.053 0.000 1.068 154 V CB -0.554 31.297 31.823 0.047 0.000 0.689 154 V HN 0.199 nan 8.190 nan 0.000 0.462 155 Y N 0.131 120.454 120.300 0.038 0.000 2.200 155 Y HA -0.245 4.115 4.550 -0.316 0.000 0.290 155 Y C 2.501 178.455 175.900 0.090 0.000 1.137 155 Y CA 2.043 60.181 58.100 0.062 0.000 1.163 155 Y CB -0.472 38.032 38.460 0.074 0.000 0.988 155 Y HN 0.253 nan 8.280 nan 0.000 0.518 156 C N 0.899 120.272 119.300 0.122 0.000 2.440 156 C HA -0.039 4.229 4.460 -0.319 0.000 0.278 156 C C 3.052 178.113 174.990 0.119 0.000 1.295 156 C CA 0.847 59.936 59.018 0.119 0.000 1.738 156 C CB -1.758 26.148 27.740 0.277 0.000 1.987 156 C HN 0.769 nan 8.230 nan 0.000 0.492 157 A N 1.724 124.547 122.820 0.005 0.000 1.940 157 A HA -0.263 3.865 4.320 -0.319 0.000 0.221 157 A C 2.225 179.805 177.584 -0.007 0.000 1.190 157 A CA 2.845 54.858 52.037 -0.040 0.000 0.647 157 A CB -0.807 18.162 19.000 -0.052 0.000 0.821 157 A HN 0.750 nan 8.150 nan 0.000 0.457 158 S N -2.050 113.615 115.700 -0.059 0.000 2.524 158 S HA 0.119 4.397 4.470 -0.319 0.000 0.216 158 S C 1.623 176.166 174.600 -0.095 0.000 0.987 158 S CA 0.483 58.641 58.200 -0.069 0.000 0.909 158 S CB 0.182 63.331 63.200 -0.084 0.000 0.781 158 S HN 0.460 nan 8.310 nan 0.000 0.521 159 K N 1.191 121.505 120.400 -0.143 0.000 2.099 159 K HA 0.294 4.423 4.320 -0.319 0.000 0.203 159 K C 1.474 178.036 176.600 -0.063 0.000 1.047 159 K CA 0.488 56.676 56.287 -0.165 0.000 0.963 159 K CB -0.897 31.418 32.500 -0.308 0.000 0.759 159 K HN 0.381 nan 8.250 nan 0.000 0.451 160 F N 2.179 122.052 119.950 -0.128 0.000 2.087 160 F HA -0.302 4.033 4.527 -0.320 0.000 0.299 160 F C 2.444 178.199 175.800 -0.076 0.000 1.100 160 F CA 1.808 59.756 58.000 -0.086 0.000 1.226 160 F CB -0.537 38.419 39.000 -0.073 0.000 0.983 160 F HN 0.072 nan 8.300 nan 0.000 0.479 161 A N -0.284 122.612 122.820 0.127 0.000 1.940 161 A HA -0.168 3.960 4.320 -0.319 0.000 0.219 161 A C 2.240 179.828 177.584 0.008 0.000 1.176 161 A CA 1.549 53.614 52.037 0.047 0.000 0.631 161 A CB -0.985 18.025 19.000 0.017 0.000 0.814 161 A HN 0.428 nan 8.150 nan 0.000 0.446 162 L N -0.739 120.473 121.223 -0.019 0.000 2.156 162 L HA -0.119 4.030 4.340 -0.319 0.000 0.208 162 L C 2.550 179.392 176.870 -0.047 0.000 1.095 162 L CA 0.689 55.509 54.840 -0.034 0.000 0.770 162 L CB -0.514 41.513 42.059 -0.053 0.000 0.914 162 L HN 0.427 nan 8.230 nan 0.000 0.439 163 E N 0.493 120.652 120.200 -0.069 0.000 2.012 163 E HA -0.255 3.904 4.350 -0.319 0.000 0.211 163 E C 2.055 178.628 176.600 -0.045 0.000 1.029 163 E CA 1.693 58.042 56.400 -0.085 0.000 0.867 163 E CB -0.820 28.794 29.700 -0.142 0.000 0.790 163 E HN 0.473 nan 8.360 nan 0.000 0.482 164 G N 1.427 110.218 108.800 -0.015 0.000 2.581 164 G HA2 -0.261 3.507 3.960 -0.319 0.000 0.223 164 G HA3 -0.261 3.507 3.960 -0.319 0.000 0.223 164 G C 1.621 176.520 174.900 -0.001 0.000 1.094 164 G CA 1.238 46.340 45.100 0.003 0.000 0.736 164 G HN 0.221 nan 8.290 nan 0.000 0.588 165 L N -0.168 121.051 121.223 -0.007 0.000 2.068 165 L HA 0.097 4.245 4.340 -0.319 0.000 0.204 165 L C 2.686 179.548 176.870 -0.014 0.000 1.076 165 L CA 1.698 56.533 54.840 -0.009 0.000 0.753 165 L CB -0.640 41.414 42.059 -0.009 0.000 0.910 165 L HN 0.168 nan 8.230 nan 0.000 0.439 166 C N -0.253 119.034 119.300 -0.022 0.000 2.457 166 C HA -0.054 4.215 4.460 -0.319 0.000 0.278 166 C C 2.588 177.567 174.990 -0.019 0.000 1.309 166 C CA 0.659 59.663 59.018 -0.023 0.000 1.735 166 C CB -0.797 26.923 27.740 -0.034 0.000 1.992 166 C HN 0.622 nan 8.230 nan 0.000 0.493 167 E N 1.064 121.250 120.200 -0.022 0.000 2.118 167 E HA -0.188 3.971 4.350 -0.319 0.000 0.195 167 E C 2.168 178.766 176.600 -0.002 0.000 0.992 167 E CA 1.448 57.840 56.400 -0.013 0.000 0.804 167 E CB 0.034 29.725 29.700 -0.015 0.000 0.741 167 E HN 0.579 nan 8.360 nan 0.000 0.458 168 S N 0.275 115.974 115.700 -0.002 0.000 2.368 168 S HA -0.100 4.179 4.470 -0.319 0.000 0.224 168 S C 1.887 176.487 174.600 0.000 0.000 1.029 168 S CA 0.615 58.816 58.200 0.001 0.000 0.988 168 S CB -0.114 63.086 63.200 -0.001 0.000 0.838 168 S HN 0.191 nan 8.310 nan 0.000 0.462 169 L N 1.427 122.646 121.223 -0.008 0.000 1.948 169 L HA -0.152 3.996 4.340 -0.319 0.000 0.212 169 L C 2.804 179.672 176.870 -0.002 0.000 1.074 169 L CA 1.189 56.019 54.840 -0.017 0.000 0.753 169 L CB -1.039 41.005 42.059 -0.025 0.000 0.888 169 L HN 0.321 nan 8.230 nan 0.000 0.432 170 A N 0.033 122.858 122.820 0.008 0.000 1.888 170 A HA -0.351 3.778 4.320 -0.319 0.000 0.249 170 A C 2.267 179.878 177.584 0.044 0.000 2.120 170 A CA 3.125 55.180 52.037 0.030 0.000 0.772 170 A CB -1.585 17.430 19.000 0.025 0.000 0.844 170 A HN 0.278 nan 8.150 nan 0.000 0.525 171 V N -0.628 119.307 119.914 0.036 0.000 2.332 171 V HA -0.267 3.662 4.120 -0.319 0.000 0.248 171 V C 2.477 178.613 176.094 0.069 0.000 1.055 171 V CA 2.252 64.579 62.300 0.046 0.000 1.038 171 V CB -0.878 30.965 31.823 0.033 0.000 0.651 171 V HN 0.656 nan 8.190 nan 0.000 0.450 172 L N -0.241 121.018 121.223 0.059 0.000 2.027 172 L HA -0.072 4.076 4.340 -0.319 0.000 0.206 172 L C 2.085 179.063 176.870 0.180 0.000 1.074 172 L CA 1.897 56.795 54.840 0.097 0.000 0.745 172 L CB -0.461 41.617 42.059 0.033 0.000 0.898 172 L HN 0.235 nan 8.230 nan 0.000 0.433 173 L N -1.092 120.191 121.223 0.100 0.000 2.395 173 L HA -0.074 4.074 4.340 -0.319 0.000 0.218 173 L C 2.290 179.305 176.870 0.242 0.000 1.130 173 L CA 0.019 54.950 54.840 0.151 0.000 0.826 173 L CB -0.715 41.340 42.059 -0.006 0.000 0.941 173 L HN 0.336 nan 8.230 nan 0.000 0.451 174 L N 2.066 123.388 121.223 0.165 0.000 2.017 174 L HA -0.225 3.924 4.340 -0.319 0.000 0.234 174 L C -0.546 176.393 176.870 0.116 0.000 1.097 174 L CA 2.503 57.420 54.840 0.128 0.000 0.816 174 L CB -1.839 40.276 42.059 0.094 0.000 0.914 174 L HN 0.169 nan 8.230 nan 0.000 0.444 175 P HA -0.044 nan 4.420 nan 0.000 0.242 175 P C 1.066 178.316 177.300 -0.082 0.000 1.197 175 P CA 0.870 63.955 63.100 -0.025 0.000 0.765 175 P CB -0.190 31.439 31.700 -0.119 0.000 0.936 176 F N -0.594 119.330 119.950 -0.043 0.000 2.802 176 F HA 0.245 4.581 4.527 -0.319 0.000 0.300 176 F C 1.899 177.641 175.800 -0.097 0.000 1.168 176 F CA 0.694 58.659 58.000 -0.057 0.000 1.433 176 F CB -1.167 37.803 39.000 -0.049 0.000 1.115 176 F HN -0.008 nan 8.300 nan 0.000 0.582 177 G N 0.778 109.577 108.800 -0.001 0.000 2.179 177 G HA2 -0.250 3.518 3.960 -0.319 0.000 0.257 177 G HA3 -0.250 3.518 3.960 -0.319 0.000 0.257 177 G C -0.135 174.535 174.900 -0.383 0.000 1.010 177 G CA 0.280 45.273 45.100 -0.177 0.000 0.736 177 G HN 0.221 nan 8.290 nan 0.000 0.513 178 V N 0.063 119.798 119.914 -0.299 0.000 2.555 178 V HA 0.650 4.578 4.120 -0.319 0.000 0.302 178 V C -0.169 175.773 176.094 -0.253 0.000 1.038 178 V CA -0.846 61.320 62.300 -0.224 0.000 0.887 178 V CB 1.854 33.632 31.823 -0.075 0.000 0.991 178 V HN 0.425 nan 8.190 nan 0.000 0.434 179 H N 4.228 123.326 119.070 0.047 0.000 2.906 179 H HA 0.573 4.938 4.556 -0.319 0.000 0.324 179 H C -0.669 174.675 175.328 0.027 0.000 0.973 179 H CA -0.401 55.673 56.048 0.042 0.000 1.321 179 H CB 1.792 31.583 29.762 0.049 0.000 1.535 179 H HN 0.563 nan 8.280 nan 0.000 0.518 180 L N 2.782 124.091 121.223 0.143 0.000 2.317 180 L HA 0.674 4.822 4.340 -0.319 0.000 0.281 180 L C -0.870 176.038 176.870 0.063 0.000 1.024 180 L CA -0.261 54.623 54.840 0.072 0.000 0.810 180 L CB 1.028 43.107 42.059 0.034 0.000 1.240 180 L HN 0.558 nan 8.230 nan 0.000 0.427 181 S N 4.957 120.676 115.700 0.031 0.000 2.546 181 S HA 0.645 4.923 4.470 -0.319 0.000 0.274 181 S C -1.066 173.504 174.600 -0.051 0.000 1.121 181 S CA -0.568 57.651 58.200 0.031 0.000 0.887 181 S CB 2.004 65.256 63.200 0.087 0.000 1.094 181 S HN 0.508 nan 8.310 nan 0.000 0.474 182 L N 2.841 124.020 121.223 -0.075 0.000 2.325 182 L HA 0.530 4.678 4.340 -0.319 0.000 0.281 182 L C -0.858 175.869 176.870 -0.239 0.000 1.004 182 L CA -0.474 54.266 54.840 -0.168 0.000 0.823 182 L CB 1.179 43.131 42.059 -0.179 0.000 1.236 182 L HN 0.546 nan 8.230 nan 0.000 0.415 183 I N 3.613 123.963 120.570 -0.366 0.000 2.282 183 I HA 0.168 4.147 4.170 -0.319 0.000 0.290 183 I C 0.132 176.052 176.117 -0.327 0.000 1.090 183 I CA -0.454 60.582 61.300 -0.441 0.000 1.231 183 I CB 0.556 37.986 38.000 -0.950 0.000 1.434 183 I HN 0.565 nan 8.210 nan 0.000 0.487 184 E N 5.097 125.091 120.200 -0.342 0.000 1.944 184 E HA 0.143 4.301 4.350 -0.319 0.000 0.272 184 E C -0.418 176.093 176.600 -0.149 0.000 1.195 184 E CA -0.133 56.098 56.400 -0.282 0.000 0.926 184 E CB 0.758 30.168 29.700 -0.483 0.000 1.051 184 E HN 0.446 nan 8.360 nan 0.000 0.404 185 C N 2.823 122.062 119.300 -0.102 0.000 2.527 185 C HA 0.485 4.754 4.460 -0.319 0.000 0.396 185 C C 1.520 176.443 174.990 -0.112 0.000 1.289 185 C CA -0.579 58.400 59.018 -0.064 0.000 2.047 185 C CB 0.454 28.177 27.740 -0.027 0.000 2.568 185 C HN 0.803 nan 8.230 nan 0.000 0.573 186 G N 3.238 111.963 108.800 -0.126 0.000 2.582 186 G HA2 0.551 4.319 3.960 -0.319 0.000 0.232 186 G HA3 0.551 4.319 3.960 -0.319 0.000 0.232 186 G C -2.499 172.272 174.900 -0.215 0.000 1.458 186 G CA -0.403 44.543 45.100 -0.257 0.000 1.062 186 G HN 0.607 nan 8.290 nan 0.000 0.566 187 P HA 0.326 nan 4.420 nan 0.000 0.275 187 P C -0.910 176.035 177.300 -0.591 0.000 1.227 187 P CA -0.104 62.539 63.100 -0.760 0.000 0.781 187 P CB 1.599 32.177 31.700 -1.871 0.000 0.906 188 V N 4.249 123.934 119.914 -0.381 0.000 2.487 188 V HA 0.233 4.161 4.120 -0.319 0.000 0.298 188 V C 0.813 176.910 176.094 0.005 0.000 1.028 188 V CA -0.703 61.478 62.300 -0.198 0.000 0.860 188 V CB 1.016 32.783 31.823 -0.094 0.000 0.991 188 V HN 0.697 nan 8.190 nan 0.000 0.427 203 V N 2.703 122.558 119.914 -0.097 0.000 2.223 203 V HA -0.326 3.603 4.120 -0.319 0.000 0.246 203 V C 2.553 178.347 176.094 -0.501 0.000 1.045 203 V CA 2.625 64.822 62.300 -0.171 0.000 1.004 203 V CB -1.008 30.864 31.823 0.082 0.000 0.641 203 V HN 0.532 nan 8.190 nan 0.000 0.457 204 L N 0.223 120.701 121.223 -1.241 0.000 2.056 204 L HA -0.378 3.771 4.340 -0.319 0.000 0.237 204 L C 2.478 179.105 176.870 -0.405 0.000 1.106 204 L CA 2.609 56.793 54.840 -1.093 0.000 0.829 204 L CB -0.765 40.775 42.059 -0.865 0.000 0.924 204 L HN 0.507 nan 8.230 nan 0.000 0.447 205 D N -0.906 119.333 120.400 -0.268 0.000 2.401 205 D HA -0.225 4.224 4.640 -0.319 0.000 0.217 205 D C 2.096 178.337 176.300 -0.097 0.000 0.978 205 D CA 1.159 55.081 54.000 -0.131 0.000 0.951 205 D CB 0.064 40.812 40.800 -0.087 0.000 0.879 205 D HN 0.382 nan 8.370 nan 0.000 0.497 206 R N -1.690 118.740 120.500 -0.118 0.000 2.316 206 R HA 0.131 4.280 4.340 -0.319 0.000 0.201 206 R C 0.249 176.516 176.300 -0.054 0.000 0.888 206 R CA 0.171 56.230 56.100 -0.068 0.000 1.041 206 R CB 0.938 31.210 30.300 -0.048 0.000 1.115 206 R HN -0.097 nan 8.270 nan 0.000 0.559 207 T N 0.642 115.146 114.554 -0.083 0.000 2.912 207 T HA 0.112 4.270 4.350 -0.319 0.000 0.299 207 T C -0.812 173.899 174.700 0.019 0.000 1.052 207 T CA -1.072 61.019 62.100 -0.015 0.000 0.996 207 T CB 1.210 70.093 68.868 0.025 0.000 1.070 207 T HN 0.208 nan 8.240 nan 0.000 0.465 208 D N 2.671 123.126 120.400 0.091 0.000 1.981 208 D HA -0.058 4.390 4.640 -0.319 0.000 0.243 208 D C 0.817 177.231 176.300 0.190 0.000 1.233 208 D CA -0.038 54.046 54.000 0.141 0.000 0.945 208 D CB 0.405 41.328 40.800 0.205 0.000 1.370 208 D HN 0.382 nan 8.370 nan 0.000 0.533 209 I N -1.474 119.200 120.570 0.174 0.000 4.439 209 I HA 0.013 3.992 4.170 -0.319 0.000 0.331 209 I C 1.215 177.255 176.117 -0.127 0.000 1.345 209 I CA -0.226 61.097 61.300 0.037 0.000 1.193 209 I CB -0.068 37.869 38.000 -0.106 0.000 1.221 209 I HN 0.351 nan 8.210 nan 0.000 0.429 210 H N -1.759 117.441 119.070 0.216 0.000 2.622 210 H HA 0.297 4.676 4.556 -0.296 0.000 0.269 210 H C 1.345 176.843 175.328 0.283 0.000 0.977 210 H CA 0.717 56.909 56.048 0.239 0.000 1.179 210 H CB 0.216 30.075 29.762 0.160 0.000 1.458 210 H HN 0.131 nan 8.280 nan 0.000 0.531 211 T N 1.214 116.013 114.554 0.409 0.000 2.852 211 T HA -0.095 4.064 4.350 -0.319 0.000 0.256 211 T C 1.509 176.517 174.700 0.514 0.000 1.038 211 T CA 0.442 62.799 62.100 0.429 0.000 1.141 211 T CB -0.264 68.814 68.868 0.351 0.000 0.869 211 T HN 0.140 nan 8.240 nan 0.000 0.439 212 F N 1.876 121.984 119.950 0.263 0.000 2.502 212 F HA 0.062 4.614 4.527 0.042 0.000 0.298 212 F C 2.037 177.977 175.800 0.235 0.000 1.111 212 F CA 0.290 58.432 58.000 0.237 0.000 1.445 212 F CB -0.505 38.587 39.000 0.154 0.000 1.081 212 F HN 0.241 nan 8.300 nan 0.000 0.558 213 H N 1.115 120.262 119.070 0.128 0.000 2.267 213 H HA -0.039 4.213 4.556 -0.507 0.000 0.302 213 H C 1.978 177.357 175.328 0.085 0.000 1.056 213 H CA 2.351 58.399 56.048 0.000 0.000 1.269 213 H CB -0.506 29.294 29.762 0.064 0.000 1.385 213 H HN 0.174 nan 8.280 nan 0.000 0.501 214 R N -0.401 120.075 120.500 -0.040 0.000 2.339 214 R HA -0.029 4.120 4.340 -0.319 0.000 0.199 214 R C 0.700 177.076 176.300 0.126 0.000 1.018 214 R CA 0.202 56.274 56.100 -0.046 0.000 1.036 214 R CB -0.261 30.156 30.300 0.196 0.000 0.899 214 R HN 0.224 nan 8.270 nan 0.000 0.473 215 F N 0.782 120.541 119.950 -0.319 0.000 2.811 215 F HA 0.025 4.363 4.527 -0.316 0.000 0.292 215 F C 0.627 176.304 175.800 -0.205 0.000 1.240 215 F CA -0.876 56.708 58.000 -0.694 0.000 1.422 215 F CB -0.477 38.157 39.000 -0.610 0.000 1.045 215 F HN 0.000 nan 8.300 nan 0.000 0.512 216 Y N -0.978 119.159 120.300 -0.270 0.000 2.820 216 Y HA 0.122 4.558 4.550 -0.190 0.000 0.261 216 Y C 2.176 177.964 175.900 -0.187 0.000 1.123 216 Y CA 0.450 58.369 58.100 -0.302 0.000 1.217 216 Y CB -0.327 37.992 38.460 -0.235 0.000 1.432 216 Y HN -0.002 nan 8.280 nan 0.000 0.461 217 Q N -0.123 119.730 119.800 0.089 0.000 2.152 217 Q HA -0.259 3.890 4.340 -0.319 0.000 0.206 217 Q C 1.851 177.807 176.000 -0.073 0.000 0.985 217 Q CA 2.430 58.273 55.803 0.067 0.000 0.863 217 Q CB -0.368 28.461 28.738 0.153 0.000 0.904 217 Q HN 0.709 nan 8.270 nan 0.000 0.422 218 Y N 0.749 121.009 120.300 -0.067 0.000 2.133 218 Y HA -0.188 4.162 4.550 -0.334 0.000 0.287 218 Y C 1.893 177.731 175.900 -0.103 0.000 1.134 218 Y CA 1.402 59.463 58.100 -0.065 0.000 1.133 218 Y CB -0.388 38.177 38.460 0.175 0.000 0.987 218 Y HN -0.002 nan 8.280 nan 0.000 0.502 219 L N 0.424 121.371 121.223 -0.460 0.000 2.079 219 L HA -0.230 3.918 4.340 -0.319 0.000 0.210 219 L C 2.853 179.391 176.870 -0.554 0.000 1.081 219 L CA 1.173 55.675 54.840 -0.563 0.000 0.752 219 L CB -1.215 40.565 42.059 -0.465 0.000 0.896 219 L HN 0.385 nan 8.230 nan 0.000 0.433 220 A N -0.332 122.130 122.820 -0.597 0.000 1.917 220 A HA -0.319 3.810 4.320 -0.319 0.000 0.219 220 A C 2.137 179.526 177.584 -0.325 0.000 1.182 220 A CA 2.193 53.931 52.037 -0.498 0.000 0.633 220 A CB -0.840 17.845 19.000 -0.525 0.000 0.819 220 A HN 0.519 nan 8.150 nan 0.000 0.448 221 H N 0.962 119.776 119.070 -0.427 0.000 2.270 221 H HA -0.115 4.246 4.556 -0.323 0.000 0.299 221 H C 2.451 177.590 175.328 -0.315 0.000 1.077 221 H CA 2.400 58.237 56.048 -0.353 0.000 1.294 221 H CB -0.330 29.211 29.762 -0.370 0.000 1.371 221 H HN 0.486 nan 8.280 nan 0.000 0.491 222 S N 1.348 116.716 115.700 -0.555 0.000 2.359 222 S HA -0.226 4.053 4.470 -0.319 0.000 0.223 222 S C 2.009 176.466 174.600 -0.239 0.000 1.039 222 S CA 1.361 59.337 58.200 -0.373 0.000 1.042 222 S CB -0.254 62.783 63.200 -0.273 0.000 0.915 222 S HN 0.407 nan 8.310 nan 0.000 0.439 223 K N 0.879 121.099 120.400 -0.299 0.000 2.013 223 K HA -0.249 3.879 4.320 -0.319 0.000 0.225 223 K C 2.295 178.815 176.600 -0.134 0.000 1.056 223 K CA 1.991 58.143 56.287 -0.225 0.000 0.971 223 K CB -0.546 31.805 32.500 -0.249 0.000 0.731 223 K HN 0.214 nan 8.250 nan 0.000 0.450 224 Q N 0.636 120.339 119.800 -0.162 0.000 2.515 224 Q HA -0.061 4.088 4.340 -0.319 0.000 0.215 224 Q C 1.665 177.600 176.000 -0.109 0.000 0.983 224 Q CA 0.604 56.338 55.803 -0.114 0.000 0.905 224 Q CB -0.016 28.665 28.738 -0.095 0.000 0.961 224 Q HN 0.152 nan 8.270 nan 0.000 0.503 225 V N -1.194 118.637 119.914 -0.137 0.000 2.575 225 V HA -0.089 3.840 4.120 -0.319 0.000 0.242 225 V C 1.291 177.423 176.094 0.064 0.000 1.045 225 V CA 0.827 63.068 62.300 -0.098 0.000 1.065 225 V CB -0.287 31.400 31.823 -0.228 0.000 0.717 225 V HN 0.273 nan 8.190 nan 0.000 0.467 226 F N 0.655 120.558 119.950 -0.079 0.000 2.216 226 F HA -0.132 4.207 4.527 -0.314 0.000 0.300 226 F C 2.428 178.222 175.800 -0.011 0.000 1.085 226 F CA 1.508 59.500 58.000 -0.013 0.000 1.326 226 F CB -0.163 38.821 39.000 -0.027 0.000 1.027 226 F HN 0.057 nan 8.300 nan 0.000 0.497 227 R N 0.245 120.820 120.500 0.125 0.000 2.080 227 R HA -0.018 4.130 4.340 -0.319 0.000 0.222 227 R C 1.937 178.249 176.300 0.020 0.000 1.107 227 R CA 1.181 57.311 56.100 0.050 0.000 0.980 227 R CB -0.543 29.757 30.300 0.000 0.000 0.879 227 R HN 0.282 nan 8.270 nan 0.000 0.439 228 E N -0.624 119.573 120.200 -0.005 0.000 2.418 228 E HA -0.014 4.144 4.350 -0.319 0.000 0.197 228 E C 0.827 177.410 176.600 -0.029 0.000 1.026 228 E CA 1.024 57.409 56.400 -0.026 0.000 0.862 228 E CB 0.287 29.956 29.700 -0.053 0.000 0.799 228 E HN 0.353 nan 8.360 nan 0.000 0.518 229 A N 0.580 123.389 122.820 -0.019 0.000 2.644 229 A HA 0.478 4.607 4.320 -0.319 0.000 0.193 229 A C 0.873 178.428 177.584 -0.049 0.000 1.464 229 A CA 0.127 52.142 52.037 -0.036 0.000 1.095 229 A CB 0.356 19.321 19.000 -0.057 0.000 1.405 229 A HN 0.168 nan 8.150 nan 0.000 0.558 230 A N 0.260 123.042 122.820 -0.064 0.000 2.547 230 A HA 0.452 4.581 4.320 -0.319 0.000 0.233 230 A C 0.166 177.704 177.584 -0.077 0.000 1.067 230 A CA 0.656 52.617 52.037 -0.127 0.000 0.763 230 A CB 0.015 19.087 19.000 0.119 0.000 1.007 230 A HN 0.539 nan 8.150 nan 0.000 0.506 231 Q N 0.082 119.756 119.800 -0.209 0.000 2.372 231 Q HA 0.337 4.485 4.340 -0.319 0.000 0.273 231 Q C -1.011 174.760 176.000 -0.382 0.000 1.078 231 Q CA -0.991 54.687 55.803 -0.208 0.000 0.806 231 Q CB 1.883 30.543 28.738 -0.131 0.000 1.332 231 Q HN 0.919 nan 8.270 nan 0.000 0.435 232 N N 1.047 119.537 118.700 -0.351 0.000 2.463 232 N HA 0.247 4.796 4.740 -0.319 0.000 0.270 232 N C -2.116 173.234 175.510 -0.266 0.000 1.205 232 N CA -1.469 51.344 53.050 -0.394 0.000 0.974 232 N CB 0.142 38.461 38.487 -0.279 0.000 1.197 232 N HN 0.189 nan 8.380 nan 0.000 0.504 233 P HA -0.170 nan 4.420 nan 0.000 0.218 233 P C 0.257 177.445 177.300 -0.187 0.000 1.146 233 P CA 1.461 64.370 63.100 -0.318 0.000 0.813 233 P CB 0.254 31.537 31.700 -0.694 0.000 0.778 234 E N 0.309 120.425 120.200 -0.140 0.000 2.208 234 E HA -0.157 4.002 4.350 -0.319 0.000 0.193 234 E C 2.054 178.644 176.600 -0.016 0.000 0.988 234 E CA 1.052 57.448 56.400 -0.006 0.000 0.828 234 E CB -0.615 29.109 29.700 0.040 0.000 0.763 234 E HN 0.566 nan 8.360 nan 0.000 0.478 235 E N 0.474 120.647 120.200 -0.045 0.000 2.112 235 E HA -0.083 4.076 4.350 -0.319 0.000 0.190 235 E C 2.043 178.646 176.600 0.005 0.000 0.979 235 E CA 0.912 57.300 56.400 -0.020 0.000 0.814 235 E CB -0.229 29.455 29.700 -0.027 0.000 0.762 235 E HN 0.034 nan 8.360 nan 0.000 0.460 236 V N 2.401 122.318 119.914 0.005 0.000 2.233 236 V HA -0.334 3.594 4.120 -0.319 0.000 0.247 236 V C 2.674 178.876 176.094 0.179 0.000 1.050 236 V CA 2.117 64.463 62.300 0.075 0.000 1.010 236 V CB -0.981 30.885 31.823 0.072 0.000 0.637 236 V HN 0.430 nan 8.190 nan 0.000 0.444 237 A N -0.486 122.405 122.820 0.119 0.000 1.954 237 A HA -0.372 3.756 4.320 -0.319 0.000 0.222 237 A C 2.108 179.752 177.584 0.100 0.000 1.199 237 A CA 2.561 54.656 52.037 0.095 0.000 0.657 237 A CB -0.696 18.296 19.000 -0.013 0.000 0.823 237 A HN 0.580 nan 8.150 nan 0.000 0.463 238 E N -0.513 119.721 120.200 0.056 0.000 2.110 238 E HA -0.111 4.048 4.350 -0.319 0.000 0.193 238 E C 1.973 178.581 176.600 0.013 0.000 0.988 238 E CA 1.278 57.696 56.400 0.030 0.000 0.804 238 E CB -0.360 29.354 29.700 0.022 0.000 0.745 238 E HN 0.445 nan 8.360 nan 0.000 0.458 239 V N -0.019 119.902 119.914 0.012 0.000 2.343 239 V HA -0.236 3.693 4.120 -0.319 0.000 0.247 239 V C 1.918 177.900 176.094 -0.186 0.000 1.051 239 V CA 1.679 63.931 62.300 -0.080 0.000 1.036 239 V CB -0.757 31.008 31.823 -0.097 0.000 0.654 239 V HN 0.177 nan 8.190 nan 0.000 0.451 240 F N 0.004 119.850 119.950 -0.172 0.000 2.095 240 F HA -0.142 4.193 4.527 -0.320 0.000 0.298 240 F C 2.140 177.801 175.800 -0.231 0.000 1.104 240 F CA 1.745 59.618 58.000 -0.212 0.000 1.232 240 F CB -0.637 38.259 39.000 -0.174 0.000 0.987 240 F HN 0.059 nan 8.300 nan 0.000 0.475 241 L N -0.674 120.548 121.223 -0.002 0.000 2.093 241 L HA -0.183 3.965 4.340 -0.319 0.000 0.208 241 L C 2.369 179.194 176.870 -0.075 0.000 1.085 241 L CA 1.668 56.473 54.840 -0.058 0.000 0.755 241 L CB -1.183 40.853 42.059 -0.038 0.000 0.904 241 L HN 0.078 nan 8.230 nan 0.000 0.435 242 T N -0.553 113.946 114.554 -0.092 0.000 2.720 242 T HA -0.239 3.920 4.350 -0.319 0.000 0.268 242 T C 1.946 176.505 174.700 -0.235 0.000 1.037 242 T CA 1.446 63.484 62.100 -0.104 0.000 1.144 242 T CB -0.338 68.490 68.868 -0.066 0.000 0.864 242 T HN 0.450 nan 8.240 nan 0.000 0.444 243 A N 1.624 124.138 122.820 -0.510 0.000 1.929 243 A HA 0.079 4.207 4.320 -0.319 0.000 0.216 243 A C 2.159 179.522 177.584 -0.368 0.000 1.176 243 A CA 1.227 52.734 52.037 -0.884 0.000 0.628 243 A CB -0.510 17.527 19.000 -1.605 0.000 0.816 243 A HN 0.508 nan 8.150 nan 0.000 0.444 244 L N -1.816 119.276 121.223 -0.219 0.000 2.478 244 L HA 0.184 4.333 4.340 -0.319 0.000 0.223 244 L C 1.545 178.414 176.870 -0.001 0.000 1.140 244 L CA 1.290 56.082 54.840 -0.080 0.000 0.842 244 L CB -0.616 41.408 42.059 -0.060 0.000 0.953 244 L HN 0.226 nan 8.230 nan 0.000 0.452 245 R N 0.579 121.074 120.500 -0.008 0.000 2.334 245 R HA 0.439 4.587 4.340 -0.319 0.000 0.216 245 R C 0.672 176.980 176.300 0.013 0.000 0.905 245 R CA 0.397 56.517 56.100 0.032 0.000 1.064 245 R CB 0.135 30.465 30.300 0.050 0.000 1.046 245 R HN 0.425 nan 8.270 nan 0.000 0.508 246 A N 2.900 125.713 122.820 -0.012 0.000 2.492 246 A HA 0.164 4.293 4.320 -0.319 0.000 0.254 246 A C -1.287 176.288 177.584 -0.016 0.000 1.091 246 A CA -1.191 50.850 52.037 0.007 0.000 0.768 246 A CB 0.248 19.282 19.000 0.056 0.000 1.028 246 A HN 0.004 nan 8.150 nan 0.000 0.498 247 P HA -0.150 nan 4.420 nan 0.000 0.212 247 P C 0.365 177.621 177.300 -0.074 0.000 1.178 247 P CA 1.332 64.424 63.100 -0.014 0.000 0.915 247 P CB 0.233 31.935 31.700 0.002 0.000 0.788 248 K N 0.466 120.822 120.400 -0.073 0.000 2.533 248 K HA 0.365 4.493 4.320 -0.319 0.000 0.207 248 K C -2.539 173.992 176.600 -0.115 0.000 1.052 248 K CA -2.218 53.998 56.287 -0.118 0.000 1.030 248 K CB -0.030 32.448 32.500 -0.036 0.000 1.522 248 K HN 0.002 nan 8.250 nan 0.000 0.543 249 P HA 0.048 nan 4.420 nan 0.000 0.268 249 P C -0.497 176.809 177.300 0.009 0.000 1.204 249 P CA 0.176 63.267 63.100 -0.015 0.000 0.768 249 P CB 0.639 32.281 31.700 -0.098 0.000 0.842 250 T N 0.547 115.100 114.554 -0.002 0.000 2.904 250 T HA 0.107 4.266 4.350 -0.319 0.000 0.290 250 T C 1.090 175.767 174.700 -0.039 0.000 1.018 250 T CA -0.806 61.232 62.100 -0.104 0.000 1.075 250 T CB 0.627 69.325 68.868 -0.283 0.000 0.986 250 T HN 0.144 nan 8.240 nan 0.000 0.523 251 L N 0.473 121.670 121.223 -0.043 0.000 2.051 251 L HA 0.001 4.150 4.340 -0.319 0.000 0.214 251 L C 1.110 177.922 176.870 -0.095 0.000 1.076 251 L CA 1.827 56.646 54.840 -0.036 0.000 0.758 251 L CB -0.639 41.397 42.059 -0.039 0.000 0.890 251 L HN 0.662 nan 8.230 nan 0.000 0.433 252 R N -1.807 118.562 120.500 -0.217 0.000 2.599 252 R HA 0.404 4.553 4.340 -0.319 0.000 0.295 252 R C -1.544 174.392 176.300 -0.607 0.000 0.963 252 R CA -0.653 55.232 56.100 -0.359 0.000 0.883 252 R CB 1.434 31.469 30.300 -0.443 0.000 1.171 252 R HN -0.034 nan 8.270 nan 0.000 0.450 253 Y N 2.077 122.139 120.300 -0.398 0.000 2.387 253 Y HA 0.409 4.767 4.550 -0.320 0.000 0.336 253 Y C -0.446 175.151 175.900 -0.504 0.000 1.067 253 Y CA -0.587 57.325 58.100 -0.313 0.000 1.114 253 Y CB 1.193 39.500 38.460 -0.254 0.000 1.208 253 Y HN 0.400 nan 8.280 nan 0.000 0.458 254 F N 0.927 120.883 119.950 0.009 0.000 2.375 254 F HA 0.200 4.534 4.527 -0.320 0.000 0.361 254 F C 1.318 177.124 175.800 0.009 0.000 1.117 254 F CA -0.909 57.084 58.000 -0.011 0.000 1.037 254 F CB 1.675 40.665 39.000 -0.018 0.000 1.192 254 F HN 0.609 nan 8.300 nan 0.000 0.452 255 T N -1.731 112.879 114.554 0.094 0.000 3.025 255 T HA -0.061 4.097 4.350 -0.319 0.000 0.270 255 T C 0.710 175.473 174.700 0.104 0.000 1.126 255 T CA 1.389 63.532 62.100 0.071 0.000 1.105 255 T CB -0.207 68.669 68.868 0.013 0.000 0.884 255 T HN 0.592 nan 8.240 nan 0.000 0.522 256 T N -1.136 113.517 114.554 0.165 0.000 2.821 256 T HA 0.349 4.508 4.350 -0.319 0.000 0.306 256 T C -0.423 174.370 174.700 0.155 0.000 1.313 256 T CA -0.679 61.508 62.100 0.145 0.000 1.012 256 T CB 1.971 70.936 68.868 0.162 0.000 1.298 256 T HN -0.101 nan 8.240 nan 0.000 0.502 257 E N 0.892 121.139 120.200 0.078 0.000 2.472 257 E HA 0.126 4.284 4.350 -0.319 0.000 0.196 257 E C 1.854 178.454 176.600 0.000 0.000 1.033 257 E CA 0.023 56.433 56.400 0.016 0.000 0.886 257 E CB 0.106 29.794 29.700 -0.020 0.000 0.944 257 E HN 0.631 nan 8.360 nan 0.000 0.492 258 R N -0.595 119.899 120.500 -0.009 0.000 2.139 258 R HA -0.131 4.017 4.340 -0.319 0.000 0.243 258 R C 1.176 177.283 176.300 -0.322 0.000 1.145 258 R CA 1.450 57.405 56.100 -0.241 0.000 0.976 258 R CB -0.113 29.889 30.300 -0.498 0.000 0.866 258 R HN 0.054 nan 8.270 nan 0.000 0.449 259 F N -0.648 119.302 119.950 0.001 0.000 2.695 259 F HA 0.122 4.456 4.527 -0.322 0.000 0.303 259 F C 0.873 176.671 175.800 -0.002 0.000 1.091 259 F CA -0.400 57.615 58.000 0.024 0.000 1.300 259 F CB 0.492 39.530 39.000 0.063 0.000 1.071 259 F HN -0.051 nan 8.300 nan 0.000 0.578 260 L N -0.228 121.041 121.223 0.077 0.000 2.478 260 L HA 0.070 4.218 4.340 -0.319 0.000 0.223 260 L C -0.946 175.915 176.870 -0.016 0.000 1.140 260 L CA 0.332 55.151 54.840 -0.035 0.000 0.842 260 L CB -2.346 39.591 42.059 -0.204 0.000 0.953 260 L HN -0.030 nan 8.230 nan 0.000 0.452 261 P HA -0.114 nan 4.420 nan 0.000 0.214 261 P C 2.088 179.427 177.300 0.065 0.000 1.162 261 P CA 0.711 63.819 63.100 0.014 0.000 0.874 261 P CB 0.144 31.838 31.700 -0.010 0.000 0.784 262 L N -0.558 120.730 121.223 0.109 0.000 2.051 262 L HA -0.189 3.960 4.340 -0.319 0.000 0.214 262 L C 2.200 179.222 176.870 0.253 0.000 1.076 262 L CA 1.853 56.814 54.840 0.202 0.000 0.758 262 L CB -1.694 40.530 42.059 0.275 0.000 0.890 262 L HN 0.021 nan 8.230 nan 0.000 0.433 263 L N -1.248 120.082 121.223 0.179 0.000 2.049 263 L HA -0.197 3.951 4.340 -0.319 0.000 0.203 263 L C 2.669 179.577 176.870 0.062 0.000 1.074 263 L CA 1.156 56.063 54.840 0.111 0.000 0.749 263 L CB -0.449 41.653 42.059 0.071 0.000 0.907 263 L HN 0.202 nan 8.230 nan 0.000 0.439 264 R N -0.303 120.215 120.500 0.029 0.000 2.117 264 R HA -0.236 3.913 4.340 -0.319 0.000 0.243 264 R C 2.143 178.474 176.300 0.052 0.000 1.143 264 R CA 1.934 58.045 56.100 0.018 0.000 0.968 264 R CB -0.737 29.559 30.300 -0.006 0.000 0.863 264 R HN 0.465 nan 8.270 nan 0.000 0.444 265 M N 0.026 119.680 119.600 0.088 0.000 2.117 265 M HA -0.205 4.083 4.480 -0.319 0.000 0.262 265 M C 2.248 178.642 176.300 0.156 0.000 1.065 265 M CA 1.820 57.190 55.300 0.116 0.000 1.114 265 M CB -0.095 32.585 32.600 0.134 0.000 1.361 265 M HN 0.069 nan 8.290 nan 0.000 0.408 266 R N 0.682 121.301 120.500 0.199 0.000 2.080 266 R HA -0.155 3.994 4.340 -0.319 0.000 0.236 266 R C 2.025 178.357 176.300 0.053 0.000 1.137 266 R CA 2.168 58.343 56.100 0.126 0.000 0.943 266 R CB -0.701 29.566 30.300 -0.056 0.000 0.846 266 R HN 0.520 nan 8.270 nan 0.000 0.431 267 L N 1.048 122.293 121.223 0.036 0.000 1.956 267 L HA -0.250 3.899 4.340 -0.319 0.000 0.216 267 L C 2.030 178.920 176.870 0.034 0.000 1.073 267 L CA 1.708 56.563 54.840 0.025 0.000 0.762 267 L CB -0.834 41.232 42.059 0.012 0.000 0.889 267 L HN 0.226 nan 8.230 nan 0.000 0.433 268 D N -0.516 119.907 120.400 0.039 0.000 2.393 268 D HA -0.148 4.301 4.640 -0.319 0.000 0.220 268 D C 0.267 176.594 176.300 0.046 0.000 0.974 268 D CA 1.158 55.180 54.000 0.038 0.000 0.931 268 D CB -0.308 40.515 40.800 0.038 0.000 0.889 268 D HN 0.293 nan 8.370 nan 0.000 0.512 269 D N -1.469 118.967 120.400 0.060 0.000 2.378 269 D HA 0.176 4.625 4.640 -0.319 0.000 0.265 269 D C -1.860 174.474 176.300 0.058 0.000 1.229 269 D CA -1.975 52.062 54.000 0.062 0.000 0.914 269 D CB 1.684 42.534 40.800 0.083 0.000 1.140 269 D HN -0.180 nan 8.370 nan 0.000 0.516 270 P HA -0.186 nan 4.420 nan 0.000 0.211 270 P C 1.514 178.836 177.300 0.037 0.000 1.179 270 P CA 1.441 64.562 63.100 0.034 0.000 0.910 270 P CB 0.169 31.885 31.700 0.026 0.000 0.785 271 S N -1.019 114.701 115.700 0.034 0.000 2.640 271 S HA -0.350 3.929 4.470 -0.319 0.000 0.322 271 S C 1.913 176.542 174.600 0.048 0.000 1.292 271 S CA 2.972 61.194 58.200 0.036 0.000 1.100 271 S CB -1.752 61.468 63.200 0.035 0.000 1.025 271 S HN 0.494 nan 8.310 nan 0.000 0.457 272 G N -0.601 108.240 108.800 0.069 0.000 2.320 272 G HA2 -0.376 3.393 3.960 -0.319 0.000 0.242 272 G HA3 -0.376 3.393 3.960 -0.319 0.000 0.242 272 G C 1.302 176.282 174.900 0.134 0.000 1.033 272 G CA 1.200 46.361 45.100 0.100 0.000 0.620 272 G HN 1.748 nan 8.290 nan 0.000 0.517 273 S N 0.441 116.197 115.700 0.094 0.000 2.425 273 S HA 0.055 4.333 4.470 -0.319 0.000 0.225 273 S C 1.616 176.268 174.600 0.087 0.000 1.024 273 S CA 1.191 59.443 58.200 0.086 0.000 0.951 273 S CB -0.455 62.774 63.200 0.049 0.000 0.796 273 S HN 0.729 nan 8.310 nan 0.000 0.498 274 N N 1.359 120.111 118.700 0.087 0.000 2.002 274 N HA -0.262 4.286 4.740 -0.319 0.000 0.199 274 N C 1.551 177.123 175.510 0.102 0.000 1.067 274 N CA 1.942 55.041 53.050 0.081 0.000 0.870 274 N CB -0.633 37.906 38.487 0.086 0.000 1.073 274 N HN 0.426 nan 8.380 nan 0.000 0.432 275 Y N 2.247 122.586 120.300 0.066 0.000 2.073 275 Y HA -0.351 4.008 4.550 -0.319 0.000 0.270 275 Y C 2.279 178.241 175.900 0.102 0.000 1.226 275 Y CA 1.708 59.859 58.100 0.085 0.000 1.117 275 Y CB -0.756 37.760 38.460 0.093 0.000 0.939 275 Y HN -0.084 nan 8.280 nan 0.000 0.504 276 V N -0.523 119.453 119.914 0.103 0.000 2.380 276 V HA -0.373 3.556 4.120 -0.319 0.000 0.251 276 V C 2.287 178.383 176.094 0.005 0.000 1.063 276 V CA 2.455 64.788 62.300 0.055 0.000 1.055 276 V CB -0.993 30.916 31.823 0.143 0.000 0.657 276 V HN 0.583 nan 8.190 nan 0.000 0.455 277 T N -0.641 113.917 114.554 0.007 0.000 2.814 277 T HA 0.050 4.208 4.350 -0.319 0.000 0.254 277 T C 2.069 176.777 174.700 0.013 0.000 1.037 277 T CA 1.141 63.259 62.100 0.030 0.000 1.143 277 T CB -0.300 68.585 68.868 0.029 0.000 0.866 277 T HN 0.543 nan 8.240 nan 0.000 0.431 278 A N 1.843 124.640 122.820 -0.039 0.000 1.882 278 A HA -0.270 3.858 4.320 -0.319 0.000 0.220 278 A C 2.223 179.737 177.584 -0.116 0.000 1.253 278 A CA 2.549 54.541 52.037 -0.076 0.000 0.664 278 A CB -0.891 18.053 19.000 -0.092 0.000 0.838 278 A HN 0.427 nan 8.150 nan 0.000 0.460 279 M N -1.699 117.740 119.600 -0.269 0.000 2.229 279 M HA -0.054 4.234 4.480 -0.319 0.000 0.264 279 M C 1.818 178.106 176.300 -0.020 0.000 1.063 279 M CA 2.231 57.395 55.300 -0.227 0.000 1.114 279 M CB -0.826 31.489 32.600 -0.475 0.000 1.387 279 M HN 0.676 nan 8.290 nan 0.000 0.420 280 H N -0.039 119.033 119.070 0.004 0.000 2.293 280 H HA -0.162 4.201 4.556 -0.320 0.000 0.300 280 H C 1.913 177.341 175.328 0.167 0.000 1.082 280 H CA 2.772 58.933 56.048 0.189 0.000 1.308 280 H CB -0.006 29.851 29.762 0.158 0.000 1.375 280 H HN 0.397 nan 8.280 nan 0.000 0.495 281 R N 0.695 121.255 120.500 0.099 0.000 2.075 281 R HA -0.099 4.050 4.340 -0.319 0.000 0.230 281 R C 1.974 178.206 176.300 -0.113 0.000 1.140 281 R CA 1.578 57.695 56.100 0.029 0.000 0.928 281 R CB -0.969 29.366 30.300 0.059 0.000 0.834 281 R HN 0.233 nan 8.270 nan 0.000 0.429 282 E N -0.047 120.072 120.200 -0.135 0.000 2.532 282 E HA -0.265 3.894 4.350 -0.319 0.000 0.249 282 E C 1.702 177.933 176.600 -0.616 0.000 1.129 282 E CA 2.456 58.710 56.400 -0.244 0.000 1.173 282 E CB -0.255 29.348 29.700 -0.162 0.000 1.007 282 E HN 0.397 nan 8.360 nan 0.000 0.460 283 V N -1.851 117.660 119.914 -0.670 0.000 3.612 283 V HA 0.154 4.082 4.120 -0.319 0.000 0.268 283 V C 0.423 175.889 176.094 -1.047 0.000 1.365 283 V CA 0.285 61.939 62.300 -1.076 0.000 1.044 283 V CB 0.089 31.293 31.823 -1.032 0.000 0.820 283 V HN -0.018 nan 8.190 nan 0.000 0.444 284 F N 0.000 119.742 119.950 -0.347 0.000 2.286 284 F HA 0.000 4.323 4.527 -0.339 0.000 0.279 284 F CA 0.000 57.843 58.000 -0.262 0.000 1.383 284 F CB 0.000 38.742 39.000 -0.430 0.000 1.145 284 F HN 0.000 nan 8.300 nan 0.000 0.574