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 2i5i_1_B DATA FIRST_RESID 2 DATA SEQUENCE SNKKLIINAD DFGYTPAVTQ GIIEAHKRGV VTSTTALPTS PYFLEAXESA DATA SEQUENCE RISAPTLAIG VHLTLTLNQA KPILPREXVP SLVDEAGYFW HQSIFEEKVN DATA SEQUENCE LEEVYNEWDA QIISFXKSGR RPDHIDSHHN VHGKNKKLLG VALALARKYQ DATA SEQUENCE LPLRNASRSI ETKDYLELYQ DVRTPDEXLY QFYDKAISTE TILQLLDXVV DATA SEQUENCE CSEGEVFEIN CHPAFIDTIL QNQSGYCXPR IREVEILTSQ EVKEAIEERG DATA SEQUENCE ILLANYESLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.021 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 nan 63.200 nan 0.000 0.593 3 N N 1.238 119.948 118.700 0.017 0.000 2.297 3 N HA 0.401 5.141 4.740 -0.000 0.000 0.232 3 N C -0.797 174.740 175.510 0.046 0.000 1.311 3 N CA -0.054 53.008 53.050 0.019 0.000 0.897 3 N CB 0.227 38.720 38.487 0.010 0.000 1.137 3 N HN 0.523 nan 8.380 nan 0.000 0.449 4 K N -0.130 120.296 120.400 0.045 0.000 2.235 4 K HA 0.314 4.634 4.320 -0.000 0.000 0.266 4 K C -0.856 175.789 176.600 0.075 0.000 0.980 4 K CA -0.618 55.726 56.287 0.095 0.000 0.849 4 K CB 1.511 34.024 32.500 0.021 0.000 1.098 4 K HN 0.399 nan 8.250 nan 0.000 0.445 5 K N 2.330 122.806 120.400 0.127 0.000 2.307 5 K HA 0.405 4.725 4.320 -0.000 0.000 0.263 5 K C -0.667 175.997 176.600 0.106 0.000 0.973 5 K CA -0.833 55.492 56.287 0.064 0.000 0.846 5 K CB 1.329 33.834 32.500 0.007 0.000 1.100 5 K HN 0.474 nan 8.250 nan 0.000 0.438 6 L N 3.729 124.977 121.223 0.042 0.000 2.319 6 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 6 L C -0.773 176.091 176.870 -0.009 0.000 1.005 6 L CA -0.580 54.283 54.840 0.038 0.000 0.828 6 L CB 0.934 42.991 42.059 -0.003 0.000 1.227 6 L HN 0.712 nan 8.230 nan 0.000 0.415 7 I N 6.496 127.050 120.570 -0.027 0.000 2.325 7 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 7 I C -0.376 175.741 176.117 -0.000 0.000 1.019 7 I CA -0.195 61.076 61.300 -0.048 0.000 1.302 7 I CB 0.947 38.856 38.000 -0.153 0.000 1.401 7 I HN 0.500 nan 8.210 nan 0.000 0.485 8 I N 6.158 126.732 120.570 0.007 0.000 2.359 8 I HA 0.241 4.411 4.170 -0.000 0.000 0.284 8 I C -0.319 175.817 176.117 0.031 0.000 1.018 8 I CA -0.278 61.029 61.300 0.013 0.000 1.173 8 I CB 0.939 38.931 38.000 -0.014 0.000 1.326 8 I HN 0.555 nan 8.210 nan 0.000 0.462 9 N N 4.833 123.562 118.700 0.048 0.000 2.417 9 N HA 0.576 5.316 4.740 -0.000 0.000 0.274 9 N C -0.486 175.027 175.510 0.004 0.000 0.987 9 N CA -0.365 52.716 53.050 0.051 0.000 0.912 9 N CB 1.446 40.007 38.487 0.124 0.000 1.177 9 N HN 0.670 nan 8.380 nan 0.000 0.490 10 A N 2.995 125.803 122.820 -0.020 0.000 2.347 10 A HA 0.246 4.566 4.320 -0.000 0.000 0.287 10 A C -0.535 176.980 177.584 -0.115 0.000 1.199 10 A CA -0.421 51.587 52.037 -0.049 0.000 0.851 10 A CB 0.011 19.016 19.000 0.007 0.000 1.118 10 A HN 0.727 nan 8.150 nan 0.000 0.525 11 D N 1.559 121.810 120.400 -0.249 0.000 2.339 11 D HA 0.395 5.035 4.640 -0.000 0.000 0.245 11 D C -0.105 176.082 176.300 -0.189 0.000 1.115 11 D CA 0.627 54.392 54.000 -0.391 0.000 0.917 11 D CB 0.683 41.242 40.800 -0.401 0.000 1.192 11 D HN 0.555 nan 8.370 nan 0.000 0.428 12 D N -0.148 120.082 120.400 -0.284 0.000 3.124 12 D HA -0.208 4.432 4.640 -0.000 0.000 0.212 12 D C -0.272 176.120 176.300 0.154 0.000 1.092 12 D CA 0.108 54.101 54.000 -0.011 0.000 0.939 12 D CB -1.729 39.141 40.800 0.117 0.000 1.088 12 D HN 0.263 nan 8.370 nan 0.000 0.432 13 F N 1.271 121.217 119.950 -0.007 0.000 2.629 13 F HA 0.319 4.846 4.527 0.000 0.000 0.377 13 F C 1.838 177.721 175.800 0.139 0.000 1.101 13 F CA 2.160 60.192 58.000 0.052 0.000 1.301 13 F CB 0.414 39.432 39.000 0.030 0.000 1.062 13 F HN 0.277 nan 8.300 nan 0.000 0.583 14 G N 3.965 112.556 108.800 -0.349 0.000 2.179 14 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.260 14 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.260 14 G C 0.879 175.876 174.900 0.162 0.000 0.977 14 G CA 0.409 45.438 45.100 -0.118 0.000 0.641 14 G HN 0.764 nan 8.290 nan 0.000 0.533 15 Y N 2.129 122.435 120.300 0.011 0.000 2.114 15 Y HA 0.188 4.738 4.550 0.000 0.000 0.284 15 Y C 1.822 177.765 175.900 0.072 0.000 1.143 15 Y CA 2.714 60.857 58.100 0.072 0.000 1.135 15 Y CB -0.365 38.131 38.460 0.059 0.000 0.980 15 Y HN 0.807 nan 8.280 nan 0.000 0.499 16 T N -4.326 110.171 114.554 -0.095 0.000 2.883 16 T HA 0.380 4.730 4.350 -0.000 0.000 0.301 16 T C -2.265 172.187 174.700 -0.413 0.000 1.158 16 T CA -1.865 59.969 62.100 -0.443 0.000 1.007 16 T CB 2.221 70.819 68.868 -0.450 0.000 1.186 16 T HN -0.244 nan 8.240 nan 0.000 0.499 17 P HA 0.000 nan 4.420 nan 0.000 0.216 17 P C 1.568 178.762 177.300 -0.177 0.000 1.150 17 P CA 1.677 64.585 63.100 -0.320 0.000 0.837 17 P CB -0.183 31.335 31.700 -0.303 0.000 0.786 18 A N -0.870 121.869 122.820 -0.136 0.000 1.929 18 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 18 A C 2.302 179.860 177.584 -0.044 0.000 1.176 18 A CA 1.338 53.372 52.037 -0.004 0.000 0.628 18 A CB -1.589 17.434 19.000 0.037 0.000 0.816 18 A HN 0.003 nan 8.150 nan 0.000 0.444 19 V N -0.260 119.608 119.914 -0.077 0.000 2.255 19 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 19 V C 2.752 178.794 176.094 -0.087 0.000 1.051 19 V CA 2.584 64.860 62.300 -0.041 0.000 1.018 19 V CB -1.320 30.534 31.823 0.052 0.000 0.641 19 V HN 0.585 nan 8.190 nan 0.000 0.445 20 T N -0.784 113.672 114.554 -0.164 0.000 2.653 20 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 20 T C 1.963 176.607 174.700 -0.094 0.000 1.035 20 T CA 1.659 63.594 62.100 -0.276 0.000 1.154 20 T CB -0.273 68.305 68.868 -0.484 0.000 0.862 20 T HN 0.376 nan 8.240 nan 0.000 0.441 21 Q N 0.060 119.782 119.800 -0.130 0.000 2.187 21 Q HA 0.109 4.449 4.340 -0.000 0.000 0.199 21 Q C 2.717 178.414 176.000 -0.504 0.000 0.957 21 Q CA 1.261 56.994 55.803 -0.117 0.000 0.857 21 Q CB -0.919 27.870 28.738 0.084 0.000 0.929 21 Q HN 0.611 nan 8.270 nan 0.000 0.453 22 G N 0.886 109.140 108.800 -0.909 0.000 2.422 22 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 22 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 22 G C 1.567 176.189 174.900 -0.463 0.000 1.146 22 G CA 0.481 44.791 45.100 -1.318 0.000 0.769 22 G HN 0.305 nan 8.290 nan 0.000 0.547 23 I N 0.444 120.913 120.570 -0.169 0.000 2.226 23 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 23 I C 2.603 178.745 176.117 0.042 0.000 1.100 23 I CA 0.758 62.068 61.300 0.016 0.000 1.374 23 I CB -0.165 37.951 38.000 0.194 0.000 1.057 23 I HN 0.131 nan 8.210 nan 0.000 0.413 24 I N 0.577 121.189 120.570 0.071 0.000 2.361 24 I HA -0.287 3.882 4.170 -0.000 0.000 0.251 24 I C 2.559 178.728 176.117 0.088 0.000 1.133 24 I CA 1.289 62.654 61.300 0.109 0.000 1.413 24 I CB -0.224 37.856 38.000 0.133 0.000 1.073 24 I HN 0.248 nan 8.210 nan 0.000 0.424 25 E N 1.402 121.604 120.200 0.003 0.000 2.047 25 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 25 E C 2.151 178.783 176.600 0.054 0.000 0.987 25 E CA 1.590 58.022 56.400 0.054 0.000 0.799 25 E CB -0.167 29.594 29.700 0.102 0.000 0.752 25 E HN 0.391 nan 8.360 nan 0.000 0.449 26 A N -0.428 122.408 122.820 0.028 0.000 2.019 26 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 26 A C 2.075 179.702 177.584 0.072 0.000 1.164 26 A CA 1.912 53.979 52.037 0.051 0.000 0.644 26 A CB -0.880 18.148 19.000 0.047 0.000 0.805 26 A HN 0.535 nan 8.150 nan 0.000 0.449 27 H N -0.391 118.673 119.070 -0.010 0.000 2.343 27 H HA 0.102 4.658 4.556 -0.000 0.000 0.303 27 H C 1.900 177.225 175.328 -0.004 0.000 1.068 27 H CA 1.985 58.024 56.048 -0.016 0.000 1.359 27 H CB -0.069 29.673 29.762 -0.033 0.000 1.402 27 H HN 0.375 nan 8.280 nan 0.000 0.515 28 K N -0.344 119.996 120.400 -0.100 0.000 2.167 28 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 28 K C 1.973 178.511 176.600 -0.104 0.000 1.052 28 K CA 0.860 57.057 56.287 -0.150 0.000 0.956 28 K CB 0.248 32.750 32.500 0.002 0.000 0.735 28 K HN 0.156 nan 8.250 nan 0.000 0.451 29 R N -0.166 120.307 120.500 -0.044 0.000 2.437 29 R HA 0.091 4.431 4.340 -0.000 0.000 0.257 29 R C 0.312 176.597 176.300 -0.024 0.000 0.927 29 R CA -0.023 56.065 56.100 -0.020 0.000 1.078 29 R CB 0.875 31.191 30.300 0.027 0.000 1.161 29 R HN 0.176 nan 8.270 nan 0.000 0.529 30 G N -0.930 107.844 108.800 -0.043 0.000 3.107 30 G HA2 0.224 4.184 3.960 -0.000 0.000 0.233 30 G HA3 0.224 4.184 3.960 -0.000 0.000 0.233 30 G C 0.037 174.910 174.900 -0.044 0.000 1.168 30 G CA 0.086 45.170 45.100 -0.028 0.000 0.801 30 G HN -0.002 nan 8.290 nan 0.000 0.605 31 V N -1.271 118.629 119.914 -0.023 0.000 3.578 31 V HA 0.372 4.492 4.120 -0.000 0.000 0.290 31 V C 0.496 176.595 176.094 0.009 0.000 1.376 31 V CA -0.325 61.961 62.300 -0.024 0.000 1.083 31 V CB 0.069 31.866 31.823 -0.042 0.000 0.911 31 V HN 0.291 nan 8.190 nan 0.000 0.433 32 V N 3.089 123.029 119.914 0.043 0.000 2.540 32 V HA 0.149 4.269 4.120 -0.000 0.000 0.297 32 V C 1.768 177.975 176.094 0.189 0.000 1.024 32 V CA 1.467 63.818 62.300 0.085 0.000 1.105 32 V CB 0.643 32.518 31.823 0.087 0.000 0.938 32 V HN 0.774 nan 8.190 nan 0.000 0.482 33 T N 0.049 114.671 114.554 0.114 0.000 3.001 33 T HA 0.252 4.602 4.350 -0.000 0.000 0.251 33 T C 0.540 175.248 174.700 0.013 0.000 1.040 33 T CA 0.426 62.604 62.100 0.129 0.000 0.985 33 T CB 0.435 69.340 68.868 0.063 0.000 1.011 33 T HN 0.608 nan 8.240 nan 0.000 0.509 34 S N -0.532 115.154 115.700 -0.023 0.000 2.565 34 S HA 0.638 5.108 4.470 -0.000 0.000 0.269 34 S C -1.473 173.081 174.600 -0.078 0.000 1.153 34 S CA -0.391 57.780 58.200 -0.049 0.000 0.835 34 S CB 1.944 65.175 63.200 0.053 0.000 1.122 34 S HN 0.352 nan 8.310 nan 0.000 0.462 35 T N 1.100 115.585 114.554 -0.114 0.000 2.883 35 T HA 0.768 5.118 4.350 -0.000 0.000 0.301 35 T C -1.490 173.170 174.700 -0.066 0.000 1.158 35 T CA -0.235 61.786 62.100 -0.132 0.000 1.007 35 T CB 1.578 70.242 68.868 -0.340 0.000 1.186 35 T HN 0.956 nan 8.240 nan 0.000 0.499 36 T N 0.718 115.226 114.554 -0.077 0.000 2.841 36 T HA 0.820 5.170 4.350 -0.000 0.000 0.285 36 T C -0.376 174.344 174.700 0.033 0.000 0.991 36 T CA -0.808 61.239 62.100 -0.089 0.000 0.966 36 T CB 1.441 70.193 68.868 -0.193 0.000 0.962 36 T HN 0.808 nan 8.240 nan 0.000 0.438 37 A N 3.623 126.601 122.820 0.263 0.000 2.312 37 A HA 0.745 5.065 4.320 -0.000 0.000 0.326 37 A C -0.091 177.684 177.584 0.319 0.000 1.172 37 A CA -0.996 51.309 52.037 0.448 0.000 0.821 37 A CB 0.535 19.995 19.000 0.767 0.000 1.166 37 A HN 0.939 nan 8.150 nan 0.000 0.493 38 L N 4.138 125.511 121.223 0.251 0.000 2.302 38 L HA 0.287 4.627 4.340 -0.000 0.000 0.285 38 L C -1.368 175.457 176.870 -0.075 0.000 1.090 38 L CA -1.503 53.383 54.840 0.077 0.000 0.866 38 L CB 1.316 43.407 42.059 0.053 0.000 1.244 38 L HN 0.584 nan 8.230 nan 0.000 0.435 39 P HA -0.102 nan 4.420 nan 0.000 0.230 39 P C 1.202 178.346 177.300 -0.260 0.000 1.158 39 P CA 0.829 63.460 63.100 -0.782 0.000 0.769 39 P CB -0.081 31.186 31.700 -0.722 0.000 0.807 40 T N -4.593 109.905 114.554 -0.094 0.000 3.118 40 T HA 0.046 4.396 4.350 -0.000 0.000 0.260 40 T C 1.041 175.782 174.700 0.068 0.000 1.139 40 T CA -0.010 62.106 62.100 0.026 0.000 1.085 40 T CB -0.467 68.474 68.868 0.121 0.000 0.934 40 T HN 0.004 nan 8.240 nan 0.000 0.518 41 S N 2.346 118.101 115.700 0.090 0.000 2.525 41 S HA 0.358 4.828 4.470 -0.000 0.000 0.278 41 S C -1.465 173.176 174.600 0.067 0.000 1.234 41 S CA -1.789 56.501 58.200 0.150 0.000 1.058 41 S CB 1.312 64.678 63.200 0.276 0.000 0.983 41 S HN 0.056 nan 8.310 nan 0.000 0.495 42 P HA -0.037 nan 4.420 nan 0.000 0.223 42 P C 0.141 177.230 177.300 -0.352 0.000 1.151 42 P CA 1.050 63.982 63.100 -0.280 0.000 0.787 42 P CB -0.112 31.281 31.700 -0.512 0.000 0.788 43 Y N -2.353 117.976 120.300 0.049 0.000 2.471 43 Y HA 0.130 4.680 4.550 -0.000 0.000 0.286 43 Y C 2.121 178.010 175.900 -0.018 0.000 1.188 43 Y CA -0.500 57.597 58.100 -0.005 0.000 1.286 43 Y CB -1.178 37.258 38.460 -0.039 0.000 1.072 43 Y HN -0.134 nan 8.280 nan 0.000 0.517 44 F N 0.657 120.612 119.950 0.009 0.000 2.075 44 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 44 F C 1.689 177.441 175.800 -0.080 0.000 1.113 44 F CA 1.732 59.707 58.000 -0.042 0.000 1.218 44 F CB -0.501 38.474 39.000 -0.042 0.000 0.984 44 F HN 0.006 nan 8.300 nan 0.000 0.472 45 L N 0.116 121.203 121.223 -0.227 0.000 2.141 45 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 45 L C 2.332 179.033 176.870 -0.282 0.000 1.094 45 L CA 1.516 56.140 54.840 -0.359 0.000 0.763 45 L CB -0.681 41.318 42.059 -0.099 0.000 0.908 45 L HN 0.220 nan 8.230 nan 0.000 0.437 46 E N 0.337 120.442 120.200 -0.159 0.000 2.110 46 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 46 E C 1.267 177.764 176.600 -0.172 0.000 0.988 46 E CA 0.606 56.938 56.400 -0.113 0.000 0.804 46 E CB -0.117 29.570 29.700 -0.021 0.000 0.745 46 E HN 0.503 nan 8.360 nan 0.000 0.458 50 S N 0.048 115.732 115.700 -0.027 0.000 2.382 50 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 50 S C 1.970 176.607 174.600 0.061 0.000 1.027 50 S CA 1.930 60.138 58.200 0.014 0.000 0.991 50 S CB -0.417 62.784 63.200 0.000 0.000 0.823 50 S HN 0.490 nan 8.310 nan 0.000 0.469 51 A N 1.749 124.634 122.820 0.110 0.000 1.933 51 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 51 A C 2.196 179.798 177.584 0.030 0.000 1.175 51 A CA 1.649 53.745 52.037 0.099 0.000 0.628 51 A CB -0.736 18.326 19.000 0.103 0.000 0.814 51 A HN 0.631 nan 8.150 nan 0.000 0.444 52 R N 0.279 120.785 120.500 0.010 0.000 2.081 52 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 52 R C 2.023 178.329 176.300 0.010 0.000 1.131 52 R CA 1.966 58.066 56.100 -0.001 0.000 0.960 52 R CB -0.385 29.907 30.300 -0.014 0.000 0.856 52 R HN 0.729 nan 8.270 nan 0.000 0.436 53 I N -2.213 118.365 120.570 0.013 0.000 3.081 53 I HA 0.088 4.258 4.170 -0.000 0.000 0.274 53 I C 1.572 177.705 176.117 0.027 0.000 1.178 53 I CA 1.050 62.360 61.300 0.016 0.000 1.460 53 I CB 0.111 38.118 38.000 0.011 0.000 1.137 53 I HN 0.098 nan 8.210 nan 0.000 0.443 54 S N 0.825 116.548 115.700 0.038 0.000 2.523 54 S HA 0.519 4.989 4.470 -0.000 0.000 0.217 54 S C 1.037 175.678 174.600 0.067 0.000 0.996 54 S CA 0.181 58.411 58.200 0.051 0.000 0.921 54 S CB 0.546 63.779 63.200 0.055 0.000 0.829 54 S HN 0.482 nan 8.310 nan 0.000 0.495 55 A N 2.303 125.163 122.820 0.066 0.000 3.365 55 A HA 0.562 4.882 4.320 -0.000 0.000 0.258 55 A C -1.803 175.809 177.584 0.046 0.000 0.964 55 A CA -0.909 51.179 52.037 0.085 0.000 0.988 55 A CB 0.496 19.549 19.000 0.088 0.000 1.193 55 A HN 0.300 nan 8.150 nan 0.000 0.508 56 P HA -0.149 nan 4.420 nan 0.000 0.225 56 P C 1.268 178.587 177.300 0.033 0.000 1.148 56 P CA 1.922 65.039 63.100 0.028 0.000 0.779 56 P CB -0.208 31.511 31.700 0.031 0.000 0.780 57 T N -3.838 110.770 114.554 0.089 0.000 3.129 57 T HA 0.125 4.475 4.350 -0.000 0.000 0.251 57 T C 0.704 175.433 174.700 0.048 0.000 1.117 57 T CA -0.350 61.825 62.100 0.124 0.000 1.034 57 T CB -0.592 68.398 68.868 0.204 0.000 0.968 57 T HN -0.104 nan 8.240 nan 0.000 0.526 58 L N 2.895 124.011 121.223 -0.179 0.000 2.360 58 L HA 0.642 4.982 4.340 -0.000 0.000 0.276 58 L C 0.188 176.888 176.870 -0.285 0.000 1.121 58 L CA -0.865 53.633 54.840 -0.571 0.000 0.845 58 L CB -0.053 41.602 42.059 -0.672 0.000 1.143 58 L HN 0.290 nan 8.230 nan 0.000 0.452 59 A N 6.875 129.560 122.820 -0.224 0.000 2.331 59 A HA 0.697 5.017 4.320 -0.000 0.000 0.283 59 A C -0.453 177.077 177.584 -0.090 0.000 1.142 59 A CA -0.354 51.631 52.037 -0.088 0.000 0.812 59 A CB 0.060 19.052 19.000 -0.012 0.000 1.074 59 A HN 0.717 nan 8.150 nan 0.000 0.497 60 I N 2.056 122.620 120.570 -0.011 0.000 2.534 60 I HA 0.503 4.673 4.170 -0.000 0.000 0.288 60 I C 0.636 176.796 176.117 0.072 0.000 1.077 60 I CA -0.433 60.880 61.300 0.023 0.000 1.051 60 I CB 2.262 40.286 38.000 0.040 0.000 1.234 60 I HN 0.744 nan 8.210 nan 0.000 0.425 61 G N 3.887 112.632 108.800 -0.091 0.000 2.601 61 G HA2 0.599 4.559 3.960 -0.000 0.000 0.317 61 G HA3 0.599 4.559 3.960 -0.000 0.000 0.317 61 G C -1.236 173.379 174.900 -0.475 0.000 1.246 61 G CA -0.618 44.159 45.100 -0.538 0.000 1.012 61 G HN 0.352 nan 8.290 nan 0.000 0.494 62 V N -0.148 119.330 119.914 -0.726 0.000 2.427 62 V HA 0.436 4.556 4.120 -0.000 0.000 0.286 62 V C -0.766 175.135 176.094 -0.323 0.000 1.034 62 V CA -0.806 61.216 62.300 -0.463 0.000 0.893 62 V CB 1.126 32.556 31.823 -0.654 0.000 0.982 62 V HN 0.734 nan 8.190 nan 0.000 0.452 63 H N 6.611 125.525 119.070 -0.259 0.000 2.818 63 H HA 0.475 5.031 4.556 -0.000 0.000 0.269 63 H C -0.192 174.958 175.328 -0.298 0.000 1.277 63 H CA -0.226 55.674 56.048 -0.247 0.000 1.290 63 H CB 0.060 29.748 29.762 -0.123 0.000 1.479 63 H HN 0.629 nan 8.280 nan 0.000 0.507 64 L N 2.878 123.787 121.223 -0.523 0.000 2.452 64 L HA 0.334 4.674 4.340 -0.000 0.000 0.267 64 L C 0.850 177.385 176.870 -0.558 0.000 1.188 64 L CA -0.049 54.399 54.840 -0.653 0.000 0.821 64 L CB 0.942 42.249 42.059 -1.252 0.000 1.102 64 L HN 0.494 nan 8.230 nan 0.000 0.470 65 T N 1.321 115.681 114.554 -0.324 0.000 2.894 65 T HA 0.555 4.905 4.350 -0.000 0.000 0.309 65 T C -0.092 174.414 174.700 -0.324 0.000 1.208 65 T CA -0.492 61.413 62.100 -0.325 0.000 1.016 65 T CB 1.169 69.743 68.868 -0.490 0.000 1.192 65 T HN 0.515 nan 8.240 nan 0.000 0.491 66 L N 2.538 123.466 121.223 -0.492 0.000 3.217 66 L HA 0.295 4.635 4.340 -0.000 0.000 0.288 66 L C 1.313 177.803 176.870 -0.632 0.000 1.202 66 L CA 0.129 54.607 54.840 -0.603 0.000 1.027 66 L CB 0.964 42.914 42.059 -0.183 0.000 1.427 66 L HN 0.884 nan 8.230 nan 0.000 0.600 67 T N -3.747 110.455 114.554 -0.587 0.000 3.253 67 T HA 0.191 4.541 4.350 -0.000 0.000 0.299 67 T C -0.020 174.719 174.700 0.065 0.000 0.927 67 T CA -0.257 61.772 62.100 -0.119 0.000 0.926 67 T CB 0.176 68.997 68.868 -0.078 0.000 1.183 67 T HN -0.049 nan 8.240 nan 0.000 0.557 68 L N 3.667 124.827 121.223 -0.104 0.000 2.534 68 L HA 0.421 4.761 4.340 -0.000 0.000 0.271 68 L C 0.270 177.286 176.870 0.243 0.000 1.178 68 L CA -0.157 54.680 54.840 -0.005 0.000 0.907 68 L CB -0.073 41.880 42.059 -0.176 0.000 1.164 68 L HN 0.296 nan 8.230 nan 0.000 0.482 69 N N 3.851 122.701 118.700 0.249 0.000 2.357 69 N HA -0.049 4.691 4.740 -0.000 0.000 0.257 69 N C 0.080 175.720 175.510 0.216 0.000 1.250 69 N CA 0.886 54.092 53.050 0.259 0.000 0.862 69 N CB 0.277 38.930 38.487 0.276 0.000 1.066 69 N HN 0.692 nan 8.380 nan 0.000 0.468 70 Q N -1.560 118.307 119.800 0.113 0.000 2.480 70 Q HA -0.264 4.076 4.340 -0.000 0.000 0.265 70 Q C -1.087 175.056 176.000 0.238 0.000 1.072 70 Q CA 0.975 56.770 55.803 -0.013 0.000 1.018 70 Q CB -1.588 27.148 28.738 -0.003 0.000 1.433 70 Q HN 0.663 nan 8.270 nan 0.000 0.513 71 A N 0.168 123.211 122.820 0.373 0.000 2.386 71 A HA 0.811 5.131 4.320 -0.000 0.000 0.308 71 A C -0.532 177.176 177.584 0.207 0.000 1.128 71 A CA -0.711 51.538 52.037 0.353 0.000 0.789 71 A CB 1.441 20.658 19.000 0.363 0.000 1.325 71 A HN 0.120 nan 8.150 nan 0.000 0.437 72 K N 0.667 121.008 120.400 -0.099 0.000 2.340 72 K HA 0.603 4.923 4.320 -0.000 0.000 0.244 72 K C -2.836 173.346 176.600 -0.696 0.000 0.973 72 K CA -1.944 54.007 56.287 -0.560 0.000 0.828 72 K CB 1.624 33.866 32.500 -0.431 0.000 1.226 72 K HN 0.428 nan 8.250 nan 0.000 0.437 73 P HA 0.042 nan 4.420 nan 0.000 0.271 73 P C 0.679 177.897 177.300 -0.137 0.000 1.233 73 P CA -0.353 62.528 63.100 -0.367 0.000 0.789 73 P CB 0.422 31.958 31.700 -0.273 0.000 0.951 74 I N -0.324 120.244 120.570 -0.003 0.000 2.179 74 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 74 I C 1.389 177.482 176.117 -0.039 0.000 1.088 74 I CA 1.233 62.523 61.300 -0.017 0.000 1.357 74 I CB -1.033 36.974 38.000 0.013 0.000 1.051 74 I HN 0.260 nan 8.210 nan 0.000 0.409 75 L N 1.763 122.968 121.223 -0.031 0.000 2.452 75 L HA 0.162 4.502 4.340 -0.000 0.000 0.267 75 L C -1.940 174.886 176.870 -0.074 0.000 1.188 75 L CA -1.608 53.210 54.840 -0.037 0.000 0.821 75 L CB -0.322 41.728 42.059 -0.015 0.000 1.102 75 L HN -0.059 nan 8.230 nan 0.000 0.470 76 P HA 0.009 nan 4.420 nan 0.000 0.267 76 P C 0.057 177.300 177.300 -0.094 0.000 1.200 76 P CA -0.229 62.821 63.100 -0.084 0.000 0.772 76 P CB 0.386 32.050 31.700 -0.060 0.000 0.855 77 R N 0.780 121.207 120.500 -0.121 0.000 2.152 77 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 77 R C 0.224 176.477 176.300 -0.079 0.000 1.117 77 R CA 1.001 57.026 56.100 -0.126 0.000 0.981 77 R CB -0.519 29.686 30.300 -0.159 0.000 0.870 77 R HN 0.392 nan 8.270 nan 0.000 0.451 81 P HA -0.108 nan 4.420 nan 0.000 0.220 81 P C 1.834 179.182 177.300 0.079 0.000 1.148 81 P CA 2.257 65.365 63.100 0.014 0.000 0.803 81 P CB 0.154 31.867 31.700 0.021 0.000 0.782 82 S N -0.835 114.932 115.700 0.113 0.000 2.515 82 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 82 S C 1.760 176.566 174.600 0.344 0.000 0.987 82 S CA 0.455 58.781 58.200 0.211 0.000 0.936 82 S CB -1.264 62.018 63.200 0.136 0.000 0.766 82 S HN 0.105 nan 8.310 nan 0.000 0.528 83 L N 1.604 122.956 121.223 0.215 0.000 2.567 83 L HA 0.333 4.673 4.340 -0.000 0.000 0.225 83 L C 0.453 177.359 176.870 0.060 0.000 1.119 83 L CA -0.156 54.842 54.840 0.264 0.000 0.871 83 L CB 0.197 42.366 42.059 0.185 0.000 1.036 83 L HN 0.388 nan 8.230 nan 0.000 0.459 84 V N -3.987 115.777 119.914 -0.249 0.000 3.040 84 V HA 0.502 4.622 4.120 -0.000 0.000 0.312 84 V C -0.690 174.674 176.094 -1.217 0.000 1.115 84 V CA -1.243 60.651 62.300 -0.677 0.000 0.998 84 V CB 1.899 33.470 31.823 -0.420 0.000 1.042 84 V HN 0.116 nan 8.190 nan 0.000 0.433 85 D N 1.870 121.428 120.400 -1.403 0.000 2.356 85 D HA 0.341 4.981 4.640 -0.000 0.000 0.258 85 D C 1.323 177.347 176.300 -0.460 0.000 1.279 85 D CA 0.570 53.810 54.000 -1.267 0.000 1.016 85 D CB 0.279 40.638 40.800 -0.735 0.000 1.107 85 D HN 0.891 nan 8.370 nan 0.000 0.544 86 E N -0.866 119.218 120.200 -0.194 0.000 2.209 86 E HA -0.015 4.335 4.350 -0.000 0.000 0.196 86 E C 1.990 178.542 176.600 -0.079 0.000 0.993 86 E CA 1.798 58.155 56.400 -0.072 0.000 0.819 86 E CB -0.929 28.778 29.700 0.012 0.000 0.745 86 E HN 0.663 nan 8.360 nan 0.000 0.477 87 A N -1.452 121.334 122.820 -0.057 0.000 2.275 87 A HA 0.510 4.830 4.320 -0.000 0.000 0.212 87 A C 2.162 179.603 177.584 -0.239 0.000 1.201 87 A CA 1.220 53.236 52.037 -0.035 0.000 0.843 87 A CB -0.156 18.951 19.000 0.178 0.000 0.873 87 A HN 1.514 nan 8.150 nan 0.000 0.492 88 G N -2.412 106.207 108.800 -0.302 0.000 2.179 88 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 88 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 88 G C -0.093 174.468 174.900 -0.564 0.000 0.990 88 G CA 0.100 44.936 45.100 -0.440 0.000 0.646 88 G HN 0.392 nan 8.290 nan 0.000 0.517 89 Y N -0.130 120.005 120.300 -0.276 0.000 2.335 89 Y HA 0.679 5.229 4.550 -0.000 0.000 0.323 89 Y C 0.999 176.733 175.900 -0.275 0.000 1.224 89 Y CA -1.282 56.672 58.100 -0.245 0.000 1.241 89 Y CB 0.461 38.862 38.460 -0.098 0.000 1.235 89 Y HN 0.039 nan 8.280 nan 0.000 0.492 90 F N 0.865 120.853 119.950 0.063 0.000 2.629 90 F HA -0.098 4.429 4.527 -0.000 0.000 0.377 90 F C 0.219 176.079 175.800 0.099 0.000 1.101 90 F CA -0.479 57.545 58.000 0.039 0.000 1.301 90 F CB 0.014 39.074 39.000 0.100 0.000 1.062 90 F HN 0.444 nan 8.300 nan 0.000 0.583 91 W N 3.594 125.123 121.300 0.381 0.000 2.209 91 W HA 0.004 4.664 4.660 -0.000 0.000 0.344 91 W C 1.083 177.789 176.519 0.313 0.000 1.285 91 W CA -0.307 57.228 57.345 0.317 0.000 1.267 91 W CB 0.042 29.691 29.460 0.315 0.000 1.167 91 W HN 0.388 nan 8.180 nan 0.000 0.574 92 H N 4.078 123.443 119.070 0.493 0.000 2.852 92 H HA -0.106 4.450 4.556 -0.000 0.000 0.362 92 H C 1.551 177.058 175.328 0.298 0.000 1.122 92 H CA 0.864 57.100 56.048 0.314 0.000 1.419 92 H CB 1.235 31.140 29.762 0.239 0.000 1.401 92 H HN 0.603 nan 8.280 nan 0.000 0.609 93 Q N 2.497 122.155 119.800 -0.236 0.000 2.234 93 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 93 Q C 1.732 177.840 176.000 0.181 0.000 0.980 93 Q CA 1.694 57.445 55.803 -0.087 0.000 0.869 93 Q CB -0.421 28.024 28.738 -0.489 0.000 0.912 93 Q HN 0.633 nan 8.270 nan 0.000 0.436 94 S N 1.211 117.015 115.700 0.172 0.000 2.447 94 S HA -0.061 4.409 4.470 -0.000 0.000 0.233 94 S C 1.779 176.464 174.600 0.142 0.000 1.006 94 S CA 0.992 59.313 58.200 0.202 0.000 0.957 94 S CB -0.435 62.952 63.200 0.310 0.000 0.773 94 S HN 0.648 nan 8.310 nan 0.000 0.507 95 I N -2.735 117.941 120.570 0.176 0.000 4.453 95 I HA 0.440 4.610 4.170 -0.000 0.000 0.342 95 I C 1.250 177.314 176.117 -0.088 0.000 1.341 95 I CA -0.715 60.580 61.300 -0.008 0.000 1.217 95 I CB -0.240 37.716 38.000 -0.074 0.000 1.545 95 I HN 0.117 nan 8.210 nan 0.000 0.557 96 F N 1.847 121.779 119.950 -0.031 0.000 2.216 96 F HA 0.027 4.554 4.527 -0.000 0.000 0.300 96 F C 2.135 177.898 175.800 -0.061 0.000 1.085 96 F CA 1.671 59.660 58.000 -0.017 0.000 1.326 96 F CB -0.771 38.335 39.000 0.177 0.000 1.027 96 F HN 0.216 nan 8.300 nan 0.000 0.497 97 E N 1.037 120.500 120.200 -1.228 0.000 2.086 97 E HA -0.312 4.038 4.350 -0.000 0.000 0.200 97 E C 2.121 178.423 176.600 -0.497 0.000 1.012 97 E CA 1.905 57.644 56.400 -1.103 0.000 0.812 97 E CB -0.414 28.842 29.700 -0.741 0.000 0.743 97 E HN 0.807 nan 8.360 nan 0.000 0.453 98 E N -0.458 119.523 120.200 -0.365 0.000 2.481 98 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 98 E C 1.355 177.825 176.600 -0.218 0.000 1.047 98 E CA 0.365 56.617 56.400 -0.246 0.000 0.867 98 E CB 0.250 29.823 29.700 -0.212 0.000 0.858 98 E HN 0.109 nan 8.360 nan 0.000 0.513 99 K N 1.094 121.347 120.400 -0.246 0.000 2.287 99 K HA 0.106 4.426 4.320 -0.000 0.000 0.199 99 K C 1.314 177.911 176.600 -0.006 0.000 1.061 99 K CA 0.717 56.896 56.287 -0.179 0.000 0.976 99 K CB 0.601 32.845 32.500 -0.426 0.000 0.898 99 K HN 0.159 nan 8.250 nan 0.000 0.492 100 V N 1.403 121.329 119.914 0.020 0.000 2.649 100 V HA 0.292 4.412 4.120 -0.000 0.000 0.292 100 V C 0.074 176.178 176.094 0.017 0.000 1.055 100 V CA -1.066 61.288 62.300 0.091 0.000 1.023 100 V CB 0.993 32.905 31.823 0.148 0.000 0.992 100 V HN 0.108 nan 8.190 nan 0.000 0.480 101 N N 3.353 122.068 118.700 0.025 0.000 2.422 101 N HA 0.271 5.011 4.740 -0.000 0.000 0.264 101 N C 0.714 176.209 175.510 -0.026 0.000 1.063 101 N CA -0.275 52.773 53.050 -0.002 0.000 0.959 101 N CB 1.436 39.929 38.487 0.011 0.000 1.087 101 N HN 0.857 nan 8.380 nan 0.000 0.483 102 L N 3.192 124.393 121.223 -0.038 0.000 2.191 102 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 102 L C 2.652 179.504 176.870 -0.031 0.000 1.103 102 L CA 1.784 56.592 54.840 -0.052 0.000 0.769 102 L CB -0.541 41.493 42.059 -0.041 0.000 0.908 102 L HN 0.701 nan 8.230 nan 0.000 0.438 103 E N 0.618 120.806 120.200 -0.020 0.000 2.072 103 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 103 E C 1.924 178.547 176.600 0.038 0.000 0.985 103 E CA 1.431 57.831 56.400 -0.000 0.000 0.801 103 E CB -0.532 29.157 29.700 -0.019 0.000 0.750 103 E HN 0.662 nan 8.360 nan 0.000 0.452 104 E N 0.038 120.242 120.200 0.006 0.000 2.072 104 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 104 E C 2.342 178.910 176.600 -0.054 0.000 0.985 104 E CA 1.054 57.455 56.400 0.002 0.000 0.801 104 E CB -0.071 29.635 29.700 0.009 0.000 0.750 104 E HN 0.369 nan 8.360 nan 0.000 0.452 105 V N 0.995 120.825 119.914 -0.139 0.000 2.287 105 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 105 V C 2.092 177.966 176.094 -0.366 0.000 1.053 105 V CA 2.075 64.123 62.300 -0.420 0.000 1.027 105 V CB -0.647 30.845 31.823 -0.551 0.000 0.646 105 V HN 0.315 nan 8.190 nan 0.000 0.447 106 Y N 1.772 121.945 120.300 -0.212 0.000 2.128 106 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 106 Y C 2.571 178.483 175.900 0.020 0.000 1.154 106 Y CA 2.261 60.335 58.100 -0.043 0.000 1.149 106 Y CB -0.283 38.172 38.460 -0.010 0.000 0.976 106 Y HN 0.299 nan 8.280 nan 0.000 0.505 107 N N 0.259 119.062 118.700 0.172 0.000 2.142 107 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 107 N C 1.814 177.348 175.510 0.040 0.000 1.023 107 N CA 1.521 54.643 53.050 0.120 0.000 0.852 107 N CB -0.507 38.050 38.487 0.117 0.000 0.998 107 N HN 0.466 nan 8.380 nan 0.000 0.424 108 E N 0.155 120.366 120.200 0.017 0.000 2.072 108 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 108 E C 1.528 178.220 176.600 0.154 0.000 0.985 108 E CA 1.096 57.531 56.400 0.057 0.000 0.801 108 E CB -0.280 29.449 29.700 0.049 0.000 0.750 108 E HN 0.291 nan 8.360 nan 0.000 0.452 109 W N 1.163 122.426 121.300 -0.063 0.000 2.388 109 W HA -0.003 4.657 4.660 -0.000 0.000 0.294 109 W C 2.015 178.422 176.519 -0.187 0.000 1.212 109 W CA 1.226 58.492 57.345 -0.132 0.000 1.271 109 W CB -1.293 28.079 29.460 -0.146 0.000 1.126 109 W HN 0.276 nan 8.180 nan 0.000 0.535 110 D N -0.175 120.222 120.400 -0.006 0.000 2.116 110 D HA -0.205 4.435 4.640 -0.000 0.000 0.193 110 D C 2.228 178.523 176.300 -0.007 0.000 0.998 110 D CA 2.466 56.440 54.000 -0.044 0.000 0.836 110 D CB -0.384 40.355 40.800 -0.101 0.000 0.951 110 D HN -0.055 nan 8.370 nan 0.000 0.449 111 A N -0.133 122.700 122.820 0.021 0.000 1.940 111 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 111 A C 2.190 179.769 177.584 -0.009 0.000 1.176 111 A CA 1.737 53.785 52.037 0.019 0.000 0.631 111 A CB -0.676 18.344 19.000 0.034 0.000 0.814 111 A HN 0.380 nan 8.150 nan 0.000 0.446 112 Q N -0.801 118.997 119.800 -0.003 0.000 2.119 112 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 112 Q C 2.001 177.923 176.000 -0.130 0.000 0.972 112 Q CA 1.397 57.167 55.803 -0.056 0.000 0.847 112 Q CB -0.239 28.483 28.738 -0.027 0.000 0.903 112 Q HN 0.758 nan 8.270 nan 0.000 0.433 113 I N 0.271 120.729 120.570 -0.187 0.000 2.286 113 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 113 I C 1.874 177.872 176.117 -0.199 0.000 1.104 113 I CA 0.518 61.630 61.300 -0.313 0.000 1.397 113 I CB -0.129 37.507 38.000 -0.607 0.000 1.072 113 I HN 0.212 nan 8.210 nan 0.000 0.417 114 I N 0.415 120.910 120.570 -0.125 0.000 2.226 114 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 114 I C 2.682 178.804 176.117 0.008 0.000 1.100 114 I CA 1.413 62.698 61.300 -0.026 0.000 1.374 114 I CB -1.398 36.615 38.000 0.021 0.000 1.057 114 I HN 0.136 nan 8.210 nan 0.000 0.413 115 S N 0.450 116.136 115.700 -0.023 0.000 2.370 115 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 115 S C 1.023 175.597 174.600 -0.043 0.000 1.033 115 S CA 0.597 58.770 58.200 -0.045 0.000 1.011 115 S CB -0.499 62.638 63.200 -0.105 0.000 0.852 115 S HN 0.341 nan 8.310 nan 0.000 0.457 119 S N 0.583 116.325 115.700 0.070 0.000 2.507 119 S HA 0.028 4.498 4.470 -0.000 0.000 0.235 119 S C 1.536 176.123 174.600 -0.021 0.000 0.988 119 S CA 1.162 59.334 58.200 -0.047 0.000 0.944 119 S CB -0.070 62.998 63.200 -0.219 0.000 0.762 119 S HN 0.507 nan 8.310 nan 0.000 0.526 120 G N 0.693 109.512 108.800 0.032 0.000 2.148 120 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 120 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 120 G C 0.047 174.983 174.900 0.060 0.000 0.981 120 G CA 0.269 45.394 45.100 0.041 0.000 0.670 120 G HN 0.652 nan 8.290 nan 0.000 0.528 121 R N -0.601 119.955 120.500 0.094 0.000 2.686 121 R HA 0.561 4.901 4.340 -0.000 0.000 0.286 121 R C 0.272 176.744 176.300 0.287 0.000 0.969 121 R CA -0.964 55.227 56.100 0.152 0.000 0.898 121 R CB 1.288 31.674 30.300 0.142 0.000 1.183 121 R HN 0.208 nan 8.270 nan 0.000 0.456 122 R N 3.474 124.096 120.500 0.203 0.000 2.340 122 R HA 0.235 4.575 4.340 -0.000 0.000 0.300 122 R C -2.040 174.312 176.300 0.087 0.000 1.069 122 R CA -1.464 54.719 56.100 0.137 0.000 0.984 122 R CB 0.679 31.017 30.300 0.063 0.000 1.003 122 R HN 0.346 nan 8.270 nan 0.000 0.459 123 P HA -0.018 nan 4.420 nan 0.000 0.269 123 P C -0.604 176.540 177.300 -0.259 0.000 1.215 123 P CA 0.015 62.732 63.100 -0.639 0.000 0.780 123 P CB 0.651 31.566 31.700 -1.309 0.000 0.898 124 D N 0.326 120.646 120.400 -0.134 0.000 2.339 124 D HA -0.038 4.602 4.640 -0.000 0.000 0.217 124 D C 0.650 176.969 176.300 0.031 0.000 1.050 124 D CA 0.706 54.706 54.000 0.002 0.000 0.856 124 D CB -0.171 40.684 40.800 0.091 0.000 0.922 124 D HN 0.638 nan 8.370 nan 0.000 0.518 125 H N -2.108 116.773 119.070 -0.316 0.000 2.904 125 H HA 0.417 4.973 4.556 -0.000 0.000 0.290 125 H C -1.721 173.325 175.328 -0.471 0.000 1.437 125 H CA -1.020 54.775 56.048 -0.421 0.000 1.147 125 H CB 0.002 29.266 29.762 -0.831 0.000 1.824 125 H HN -0.113 nan 8.280 nan 0.000 0.505 126 I N 1.808 122.068 120.570 -0.516 0.000 2.569 126 I HA 0.331 4.501 4.170 -0.000 0.000 0.296 126 I C -0.635 175.185 176.117 -0.494 0.000 1.028 126 I CA -0.366 60.590 61.300 -0.572 0.000 1.082 126 I CB 1.872 39.594 38.000 -0.463 0.000 1.264 126 I HN 0.700 nan 8.210 nan 0.000 0.429 127 D N 3.254 123.364 120.400 -0.484 0.000 2.812 127 D HA 0.632 5.272 4.640 -0.000 0.000 0.318 127 D C -1.103 174.973 176.300 -0.373 0.000 1.234 127 D CA -0.582 53.229 54.000 -0.316 0.000 0.989 127 D CB 1.555 42.355 40.800 0.001 0.000 1.442 127 D HN 0.435 nan 8.370 nan 0.000 0.537 128 S N -1.829 113.764 115.700 -0.179 0.000 2.541 128 S HA 0.437 4.906 4.470 -0.000 0.000 0.271 128 S C -1.015 173.330 174.600 -0.425 0.000 1.133 128 S CA -0.845 57.124 58.200 -0.385 0.000 0.876 128 S CB 0.984 64.057 63.200 -0.211 0.000 1.105 128 S HN 0.717 nan 8.310 nan 0.000 0.470 129 H N 1.496 120.006 119.070 -0.933 0.000 2.928 129 H HA 0.213 4.769 4.556 -0.000 0.000 0.338 129 H C 0.713 175.831 175.328 -0.350 0.000 1.047 129 H CA 1.978 57.605 56.048 -0.702 0.000 1.435 129 H CB -0.170 29.137 29.762 -0.759 0.000 1.428 129 H HN 1.007 nan 8.280 nan 0.000 0.590 130 H N 1.999 120.725 119.070 -0.574 0.000 3.047 130 H HA -0.283 4.273 4.556 -0.000 0.000 0.263 130 H C 0.694 175.884 175.328 -0.229 0.000 1.168 130 H CA 0.357 56.136 56.048 -0.449 0.000 1.152 130 H CB -1.169 28.291 29.762 -0.503 0.000 1.278 130 H HN 0.817 nan 8.280 nan 0.000 0.339 131 N N -0.298 118.370 118.700 -0.053 0.000 2.716 131 N HA -0.196 4.544 4.740 -0.000 0.000 0.250 131 N C 1.054 176.567 175.510 0.005 0.000 1.033 131 N CA 0.926 53.957 53.050 -0.031 0.000 0.727 131 N CB -0.958 37.484 38.487 -0.076 0.000 0.950 131 N HN 0.511 nan 8.380 nan 0.000 0.541 132 V N -2.002 117.943 119.914 0.051 0.000 2.626 132 V HA -0.197 3.923 4.120 -0.000 0.000 0.252 132 V C 2.363 178.659 176.094 0.336 0.000 1.067 132 V CA 2.013 64.434 62.300 0.201 0.000 1.081 132 V CB -0.753 31.109 31.823 0.065 0.000 0.686 132 V HN 0.714 nan 8.190 nan 0.000 0.468 133 H N 1.270 120.457 119.070 0.195 0.000 2.543 133 H HA 0.084 4.640 4.556 -0.000 0.000 0.286 133 H C 1.730 177.146 175.328 0.148 0.000 1.037 133 H CA 1.501 57.658 56.048 0.182 0.000 1.250 133 H CB -0.192 29.557 29.762 -0.022 0.000 1.373 133 H HN 0.544 nan 8.280 nan 0.000 0.580 134 G N 0.505 109.223 108.800 -0.135 0.000 3.324 134 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.251 134 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.251 134 G C 1.556 176.573 174.900 0.195 0.000 1.072 134 G CA -0.189 44.925 45.100 0.023 0.000 0.787 134 G HN 0.234 nan 8.290 nan 0.000 0.537 135 K N 1.370 121.871 120.400 0.168 0.000 2.148 135 K HA -0.008 4.312 4.320 -0.000 0.000 0.204 135 K C 0.719 177.405 176.600 0.143 0.000 1.050 135 K CA 1.218 57.604 56.287 0.164 0.000 0.942 135 K CB -0.005 32.637 32.500 0.237 0.000 0.724 135 K HN 0.565 nan 8.250 nan 0.000 0.446 136 N N -2.926 115.848 118.700 0.123 0.000 3.116 136 N HA 0.147 4.887 4.740 -0.000 0.000 0.244 136 N C -0.525 174.922 175.510 -0.104 0.000 1.485 136 N CA -0.819 52.279 53.050 0.081 0.000 0.884 136 N CB 0.583 39.084 38.487 0.023 0.000 1.415 136 N HN -0.200 nan 8.380 nan 0.000 0.524 137 K N -0.455 119.845 120.400 -0.167 0.000 2.288 137 K HA -0.005 4.315 4.320 -0.000 0.000 0.201 137 K C 1.216 177.729 176.600 -0.144 0.000 1.048 137 K CA 0.815 56.926 56.287 -0.294 0.000 0.956 137 K CB 0.023 32.416 32.500 -0.178 0.000 0.746 137 K HN 0.386 nan 8.250 nan 0.000 0.461 138 K N 0.760 121.117 120.400 -0.072 0.000 2.031 138 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 138 K C 2.041 178.639 176.600 -0.002 0.000 1.049 138 K CA 0.878 57.143 56.287 -0.038 0.000 0.939 138 K CB -0.486 31.993 32.500 -0.034 0.000 0.717 138 K HN 0.191 nan 8.250 nan 0.000 0.438 139 L N 0.295 121.533 121.223 0.026 0.000 2.083 139 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 139 L C 2.439 179.427 176.870 0.196 0.000 1.083 139 L CA 0.820 55.737 54.840 0.129 0.000 0.752 139 L CB -0.502 41.685 42.059 0.212 0.000 0.899 139 L HN 0.168 nan 8.230 nan 0.000 0.433 140 L N 0.348 121.607 121.223 0.060 0.000 2.012 140 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 140 L C 2.380 179.253 176.870 0.004 0.000 1.073 140 L CA 2.194 57.044 54.840 0.017 0.000 0.748 140 L CB -1.246 40.689 42.059 -0.206 0.000 0.891 140 L HN 0.156 nan 8.230 nan 0.000 0.431 141 G N -1.250 107.537 108.800 -0.020 0.000 2.442 141 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 141 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 141 G C 1.536 176.476 174.900 0.066 0.000 1.141 141 G CA 1.111 46.206 45.100 -0.007 0.000 0.763 141 G HN 0.358 nan 8.290 nan 0.000 0.554 142 V N 1.480 121.475 119.914 0.135 0.000 2.307 142 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 142 V C 3.325 179.606 176.094 0.312 0.000 1.045 142 V CA 1.939 64.384 62.300 0.242 0.000 1.024 142 V CB -0.914 31.028 31.823 0.199 0.000 0.651 142 V HN 0.475 nan 8.190 nan 0.000 0.449 143 A N -0.160 122.862 122.820 0.336 0.000 1.908 143 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 143 A C 2.230 179.818 177.584 0.007 0.000 1.181 143 A CA 2.026 54.152 52.037 0.148 0.000 0.627 143 A CB -0.617 18.401 19.000 0.030 0.000 0.818 143 A HN 0.504 nan 8.150 nan 0.000 0.445 144 L N -0.958 120.245 121.223 -0.033 0.000 2.093 144 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 144 L C 3.081 179.951 176.870 0.001 0.000 1.085 144 L CA 0.891 55.673 54.840 -0.095 0.000 0.755 144 L CB -0.475 41.482 42.059 -0.169 0.000 0.904 144 L HN 0.452 nan 8.230 nan 0.000 0.435 145 A N 0.106 122.975 122.820 0.081 0.000 1.902 145 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 145 A C 2.228 179.920 177.584 0.181 0.000 1.181 145 A CA 1.491 53.619 52.037 0.151 0.000 0.623 145 A CB -0.651 18.491 19.000 0.237 0.000 0.818 145 A HN 0.367 nan 8.150 nan 0.000 0.443 146 L N -0.972 120.353 121.223 0.170 0.000 2.109 146 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 146 L C 3.062 180.013 176.870 0.134 0.000 1.086 146 L CA 0.854 55.773 54.840 0.132 0.000 0.760 146 L CB -0.497 41.595 42.059 0.055 0.000 0.910 146 L HN 0.431 nan 8.230 nan 0.000 0.437 147 A N 0.348 123.194 122.820 0.044 0.000 1.933 147 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 147 A C 2.377 179.987 177.584 0.043 0.000 1.175 147 A CA 1.498 53.546 52.037 0.018 0.000 0.628 147 A CB -0.394 18.582 19.000 -0.039 0.000 0.814 147 A HN 0.350 nan 8.150 nan 0.000 0.444 148 R N -0.601 119.918 120.500 0.032 0.000 2.093 148 R HA -0.031 4.309 4.340 -0.000 0.000 0.224 148 R C 2.338 178.636 176.300 -0.004 0.000 1.101 148 R CA 1.319 57.431 56.100 0.020 0.000 0.979 148 R CB -0.264 30.045 30.300 0.015 0.000 0.877 148 R HN 0.588 nan 8.270 nan 0.000 0.441 149 K N 0.319 120.702 120.400 -0.028 0.000 2.026 149 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 149 K C 1.080 177.508 176.600 -0.286 0.000 1.048 149 K CA 1.534 57.712 56.287 -0.180 0.000 0.929 149 K CB 0.011 32.340 32.500 -0.285 0.000 0.713 149 K HN 0.169 nan 8.250 nan 0.000 0.439 150 Y N 0.930 121.219 120.300 -0.020 0.000 2.482 150 Y HA 0.159 4.709 4.550 -0.000 0.000 0.270 150 Y C 0.008 175.891 175.900 -0.028 0.000 1.152 150 Y CA 0.073 58.153 58.100 -0.033 0.000 1.292 150 Y CB 0.520 38.938 38.460 -0.071 0.000 1.070 150 Y HN 0.097 nan 8.280 nan 0.000 0.528 151 Q N 0.493 120.347 119.800 0.089 0.000 2.464 151 Q HA -0.188 4.152 4.340 -0.000 0.000 0.304 151 Q C -1.179 174.859 176.000 0.063 0.000 1.401 151 Q CA 0.658 56.497 55.803 0.060 0.000 0.806 151 Q CB -1.955 26.810 28.738 0.045 0.000 1.134 151 Q HN 0.471 nan 8.270 nan 0.000 0.411 152 L N 0.694 121.950 121.223 0.056 0.000 2.381 152 L HA 0.606 4.946 4.340 -0.000 0.000 0.268 152 L C -1.930 174.969 176.870 0.048 0.000 0.997 152 L CA -2.067 52.791 54.840 0.031 0.000 0.818 152 L CB 1.931 43.968 42.059 -0.037 0.000 1.310 152 L HN -0.068 nan 8.230 nan 0.000 0.416 153 P HA 0.205 nan 4.420 nan 0.000 0.272 153 P C -1.238 176.144 177.300 0.137 0.000 1.230 153 P CA -0.404 62.805 63.100 0.182 0.000 0.788 153 P CB 1.575 33.469 31.700 0.323 0.000 0.949 154 L N 1.079 122.437 121.223 0.225 0.000 2.410 154 L HA 0.486 4.826 4.340 -0.000 0.000 0.270 154 L C 0.213 177.299 176.870 0.359 0.000 0.983 154 L CA -1.122 53.806 54.840 0.148 0.000 0.822 154 L CB 1.732 43.816 42.059 0.042 0.000 1.285 154 L HN 0.318 nan 8.230 nan 0.000 0.409 155 R N 3.222 123.892 120.500 0.283 0.000 2.640 155 R HA 0.005 4.345 4.340 -0.000 0.000 0.270 155 R C -0.036 176.560 176.300 0.493 0.000 1.024 155 R CA -0.148 56.209 56.100 0.429 0.000 1.085 155 R CB 0.327 30.852 30.300 0.375 0.000 0.963 155 R HN 0.841 nan 8.270 nan 0.000 0.426 156 N N 3.074 121.960 118.700 0.310 0.000 2.434 156 N HA -0.070 4.670 4.740 -0.000 0.000 0.268 156 N C 0.047 175.688 175.510 0.219 0.000 1.256 156 N CA 0.736 53.892 53.050 0.176 0.000 0.914 156 N CB 1.207 39.706 38.487 0.020 0.000 1.088 156 N HN 0.659 nan 8.380 nan 0.000 0.478 157 A N 2.842 125.830 122.820 0.280 0.000 2.208 157 A HA 0.006 4.326 4.320 -0.000 0.000 0.209 157 A C 1.017 178.647 177.584 0.076 0.000 1.161 157 A CA 0.172 52.252 52.037 0.071 0.000 0.782 157 A CB -0.165 18.871 19.000 0.060 0.000 0.816 157 A HN 0.646 nan 8.150 nan 0.000 0.477 158 S N -0.040 115.699 115.700 0.065 0.000 2.513 158 S HA 0.467 4.937 4.470 -0.000 0.000 0.276 158 S C 0.371 174.905 174.600 -0.109 0.000 1.254 158 S CA -0.595 57.550 58.200 -0.091 0.000 1.053 158 S CB 0.412 63.542 63.200 -0.116 0.000 0.958 158 S HN 0.437 nan 8.310 nan 0.000 0.491 159 R N 2.487 122.851 120.500 -0.226 0.000 2.690 159 R HA 0.344 4.684 4.340 -0.000 0.000 0.419 159 R C -0.610 175.539 176.300 -0.252 0.000 1.090 159 R CA -0.222 55.657 56.100 -0.368 0.000 1.064 159 R CB 0.873 30.664 30.300 -0.848 0.000 1.391 159 R HN 0.535 nan 8.270 nan 0.000 0.586 160 S N -0.973 114.644 115.700 -0.139 0.000 2.547 160 S HA 0.407 4.877 4.470 -0.000 0.000 0.270 160 S C 0.911 175.467 174.600 -0.073 0.000 1.150 160 S CA -0.292 57.858 58.200 -0.084 0.000 0.850 160 S CB 1.342 64.466 63.200 -0.128 0.000 1.118 160 S HN 0.122 nan 8.310 nan 0.000 0.461 161 I N 2.315 122.865 120.570 -0.033 0.000 2.361 161 I HA 0.013 4.183 4.170 -0.000 0.000 0.251 161 I C 1.880 177.959 176.117 -0.064 0.000 1.133 161 I CA 2.481 63.761 61.300 -0.033 0.000 1.413 161 I CB -1.553 36.440 38.000 -0.011 0.000 1.073 161 I HN 0.848 nan 8.210 nan 0.000 0.424 162 E N 1.104 121.254 120.200 -0.083 0.000 2.204 162 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 162 E C 1.922 178.419 176.600 -0.173 0.000 0.990 162 E CA 1.722 58.062 56.400 -0.099 0.000 0.821 162 E CB -0.495 29.151 29.700 -0.090 0.000 0.750 162 E HN 0.896 nan 8.360 nan 0.000 0.477 163 T N -3.154 111.225 114.554 -0.292 0.000 3.248 163 T HA 0.202 4.552 4.350 -0.000 0.000 0.271 163 T C 1.178 175.653 174.700 -0.374 0.000 1.005 163 T CA -0.512 61.231 62.100 -0.594 0.000 0.902 163 T CB 0.493 68.627 68.868 -1.223 0.000 1.102 163 T HN -0.196 nan 8.240 nan 0.000 0.548 164 K N 2.056 122.363 120.400 -0.155 0.000 2.147 164 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 164 K C 2.011 178.620 176.600 0.015 0.000 1.049 164 K CA 1.458 57.710 56.287 -0.058 0.000 0.936 164 K CB -0.689 31.790 32.500 -0.035 0.000 0.722 164 K HN 0.902 nan 8.250 nan 0.000 0.446 165 D N -0.803 119.624 120.400 0.045 0.000 2.350 165 D HA -0.155 4.485 4.640 -0.000 0.000 0.216 165 D C 1.395 177.841 176.300 0.244 0.000 0.968 165 D CA 0.757 54.828 54.000 0.118 0.000 0.894 165 D CB -0.377 40.488 40.800 0.108 0.000 0.909 165 D HN 0.315 nan 8.370 nan 0.000 0.520 166 Y N 0.779 121.113 120.300 0.056 0.000 2.193 166 Y HA -0.103 4.447 4.550 -0.000 0.000 0.285 166 Y C 2.267 178.279 175.900 0.187 0.000 1.166 166 Y CA 0.329 58.500 58.100 0.118 0.000 1.181 166 Y CB -0.748 37.783 38.460 0.118 0.000 0.976 166 Y HN 0.001 nan 8.280 nan 0.000 0.520 167 L N 0.048 121.406 121.223 0.225 0.000 2.191 167 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 167 L C 2.099 179.045 176.870 0.126 0.000 1.103 167 L CA 1.474 56.330 54.840 0.026 0.000 0.769 167 L CB -0.667 41.330 42.059 -0.102 0.000 0.908 167 L HN 0.162 nan 8.230 nan 0.000 0.438 168 E N -0.430 119.853 120.200 0.139 0.000 2.409 168 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 168 E C 2.056 178.743 176.600 0.145 0.000 1.024 168 E CA 0.694 57.163 56.400 0.115 0.000 0.861 168 E CB -0.025 29.727 29.700 0.087 0.000 0.788 168 E HN 0.529 nan 8.360 nan 0.000 0.521 169 L N -0.573 120.776 121.223 0.210 0.000 2.509 169 L HA -0.019 4.321 4.340 -0.000 0.000 0.222 169 L C 1.826 178.803 176.870 0.177 0.000 1.123 169 L CA 0.224 55.156 54.840 0.153 0.000 0.856 169 L CB -0.210 41.900 42.059 0.085 0.000 0.985 169 L HN 0.041 nan 8.230 nan 0.000 0.456 170 Y N 0.665 120.988 120.300 0.039 0.000 2.263 170 Y HA -0.189 4.361 4.550 -0.000 0.000 0.292 170 Y C 1.832 177.751 175.900 0.033 0.000 1.130 170 Y CA 0.299 58.424 58.100 0.042 0.000 1.179 170 Y CB -0.301 38.190 38.460 0.052 0.000 0.998 170 Y HN 0.199 nan 8.280 nan 0.000 0.532 171 Q N -1.030 118.882 119.800 0.187 0.000 1.885 171 Q HA -0.368 3.972 4.340 -0.000 0.000 0.356 171 Q C 1.214 177.273 176.000 0.098 0.000 0.719 171 Q CA 1.673 57.539 55.803 0.105 0.000 0.957 171 Q CB -1.521 27.259 28.738 0.069 0.000 2.506 171 Q HN 0.518 nan 8.270 nan 0.000 0.741 172 D N 1.177 121.622 120.400 0.076 0.000 2.317 172 D HA 0.038 4.678 4.640 -0.000 0.000 0.211 172 D C 0.580 176.931 176.300 0.086 0.000 0.966 172 D CA 0.608 54.647 54.000 0.064 0.000 0.876 172 D CB -0.111 40.715 40.800 0.043 0.000 0.927 172 D HN 0.138 nan 8.370 nan 0.000 0.519 173 V N 2.012 121.996 119.914 0.117 0.000 2.439 173 V HA 0.094 4.214 4.120 -0.000 0.000 0.271 173 V C 0.908 177.143 176.094 0.235 0.000 1.040 173 V CA -0.390 61.998 62.300 0.147 0.000 1.002 173 V CB 0.136 32.012 31.823 0.088 0.000 1.000 173 V HN 0.020 nan 8.190 nan 0.000 0.477 174 R N 2.905 123.505 120.500 0.167 0.000 2.594 174 R HA 0.542 4.882 4.340 -0.000 0.000 0.272 174 R C 0.107 176.517 176.300 0.183 0.000 1.074 174 R CA -0.071 56.109 56.100 0.134 0.000 1.105 174 R CB 1.094 31.441 30.300 0.079 0.000 1.008 174 R HN 0.728 nan 8.270 nan 0.000 0.472 175 T N 2.329 116.928 114.554 0.076 0.000 2.889 175 T HA 0.379 4.729 4.350 -0.000 0.000 0.315 175 T C -2.720 171.918 174.700 -0.104 0.000 1.291 175 T CA -1.777 60.353 62.100 0.049 0.000 1.028 175 T CB 1.761 70.599 68.868 -0.051 0.000 1.235 175 T HN 0.243 nan 8.240 nan 0.000 0.491 176 P HA 0.254 nan 4.420 nan 0.000 0.269 176 P C 0.223 177.375 177.300 -0.247 0.000 1.209 176 P CA -0.152 62.812 63.100 -0.225 0.000 0.776 176 P CB 0.482 32.068 31.700 -0.190 0.000 0.876 177 D N 0.541 120.723 120.400 -0.363 0.000 2.178 177 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 177 D C 0.606 176.729 176.300 -0.295 0.000 0.980 177 D CA 1.557 55.335 54.000 -0.370 0.000 0.842 177 D CB 0.441 40.924 40.800 -0.529 0.000 0.948 177 D HN 0.517 nan 8.370 nan 0.000 0.472 181 Y N -0.798 119.564 120.300 0.104 0.000 2.458 181 Y HA 0.331 4.881 4.550 -0.000 0.000 0.256 181 Y C 1.561 177.546 175.900 0.141 0.000 1.159 181 Y CA -0.472 57.694 58.100 0.110 0.000 1.261 181 Y CB -0.090 38.406 38.460 0.059 0.000 1.119 181 Y HN 0.435 nan 8.280 nan 0.000 0.524 182 Q N 0.425 120.074 119.800 -0.253 0.000 2.436 182 Q HA 0.028 4.368 4.340 -0.000 0.000 0.209 182 Q C -0.163 175.934 176.000 0.160 0.000 0.965 182 Q CA 0.498 56.226 55.803 -0.124 0.000 0.910 182 Q CB -0.105 28.507 28.738 -0.210 0.000 0.980 182 Q HN 0.506 nan 8.270 nan 0.000 0.491 183 F N 1.717 121.718 119.950 0.084 0.000 2.566 183 F HA 0.267 4.794 4.527 -0.000 0.000 0.349 183 F C -0.991 174.983 175.800 0.290 0.000 1.245 183 F CA -0.776 57.313 58.000 0.147 0.000 1.169 183 F CB -0.242 38.830 39.000 0.120 0.000 1.470 183 F HN -0.086 nan 8.300 nan 0.000 0.634 184 Y N 4.717 124.925 120.300 -0.152 0.000 2.480 184 Y HA 0.312 4.862 4.550 -0.000 0.000 0.329 184 Y C 0.199 176.018 175.900 -0.134 0.000 1.127 184 Y CA -1.067 56.943 58.100 -0.149 0.000 1.037 184 Y CB 0.598 39.002 38.460 -0.094 0.000 1.320 184 Y HN 0.560 nan 8.280 nan 0.000 0.446 185 D N 2.191 122.158 120.400 -0.721 0.000 3.899 185 D HA -0.359 4.281 4.640 -0.000 0.000 0.146 185 D C 0.877 177.037 176.300 -0.233 0.000 0.820 185 D CA 2.862 56.537 54.000 -0.541 0.000 1.056 185 D CB -0.249 39.904 40.800 -1.078 0.000 0.474 185 D HN 0.695 nan 8.370 nan 0.000 0.457 186 K N 0.038 120.342 120.400 -0.159 0.000 2.360 186 K HA 0.282 4.602 4.320 -0.000 0.000 0.201 186 K C 1.548 178.116 176.600 -0.053 0.000 1.046 186 K CA 1.311 57.554 56.287 -0.073 0.000 0.945 186 K CB -0.102 32.378 32.500 -0.034 0.000 0.750 186 K HN 0.346 nan 8.250 nan 0.000 0.464 187 A N 0.565 123.346 122.820 -0.064 0.000 2.345 187 A HA 0.135 4.455 4.320 -0.000 0.000 0.225 187 A C 0.086 177.626 177.584 -0.072 0.000 1.243 187 A CA -0.258 51.766 52.037 -0.022 0.000 0.875 187 A CB -0.025 18.993 19.000 0.029 0.000 0.929 187 A HN 0.043 nan 8.150 nan 0.000 0.502 188 I N 2.605 123.058 120.570 -0.195 0.000 2.574 188 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 188 I C 0.535 176.636 176.117 -0.028 0.000 1.131 188 I CA 0.807 61.916 61.300 -0.319 0.000 1.352 188 I CB -1.403 36.393 38.000 -0.340 0.000 1.431 188 I HN 0.414 nan 8.210 nan 0.000 0.543 189 S N 2.889 118.694 115.700 0.174 0.000 2.627 189 S HA 0.300 4.770 4.470 -0.000 0.000 0.268 189 S C 0.556 175.310 174.600 0.258 0.000 1.130 189 S CA -0.576 57.738 58.200 0.190 0.000 0.819 189 S CB 1.159 64.417 63.200 0.097 0.000 1.100 189 S HN 0.413 nan 8.310 nan 0.000 0.465 190 T N 1.180 115.826 114.554 0.153 0.000 2.746 190 T HA -0.018 4.332 4.350 -0.000 0.000 0.267 190 T C 2.338 177.080 174.700 0.071 0.000 1.039 190 T CA 2.468 64.626 62.100 0.097 0.000 1.142 190 T CB -1.151 67.752 68.868 0.058 0.000 0.866 190 T HN 0.961 nan 8.240 nan 0.000 0.444 191 E N 1.454 121.696 120.200 0.069 0.000 2.065 191 E HA -0.266 4.084 4.350 -0.000 0.000 0.201 191 E C 2.271 178.905 176.600 0.056 0.000 1.016 191 E CA 2.156 58.585 56.400 0.049 0.000 0.818 191 E CB -1.829 27.897 29.700 0.043 0.000 0.749 191 E HN 0.589 nan 8.360 nan 0.000 0.453 192 T N 0.628 115.244 114.554 0.104 0.000 2.684 192 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 192 T C 1.945 176.694 174.700 0.082 0.000 1.036 192 T CA 1.437 63.613 62.100 0.126 0.000 1.148 192 T CB -0.253 68.759 68.868 0.240 0.000 0.863 192 T HN 0.378 nan 8.240 nan 0.000 0.436 193 I N 1.123 121.726 120.570 0.056 0.000 2.226 193 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 193 I C 2.348 178.425 176.117 -0.067 0.000 1.100 193 I CA 1.287 62.535 61.300 -0.086 0.000 1.374 193 I CB -1.299 36.588 38.000 -0.187 0.000 1.057 193 I HN 0.298 nan 8.210 nan 0.000 0.413 194 L N -0.045 121.156 121.223 -0.036 0.000 2.083 194 L HA -0.257 4.083 4.340 -0.000 0.000 0.209 194 L C 2.799 179.643 176.870 -0.042 0.000 1.083 194 L CA 1.166 55.982 54.840 -0.040 0.000 0.752 194 L CB -1.067 40.979 42.059 -0.022 0.000 0.899 194 L HN 0.203 nan 8.230 nan 0.000 0.433 195 Q N 0.016 119.801 119.800 -0.026 0.000 2.084 195 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 195 Q C 2.314 178.284 176.000 -0.050 0.000 0.978 195 Q CA 1.439 57.225 55.803 -0.028 0.000 0.844 195 Q CB -0.515 28.217 28.738 -0.009 0.000 0.898 195 Q HN 0.577 nan 8.270 nan 0.000 0.426 196 L N -0.272 120.919 121.223 -0.054 0.000 2.141 196 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 196 L C 2.350 179.151 176.870 -0.116 0.000 1.094 196 L CA 0.935 55.729 54.840 -0.076 0.000 0.763 196 L CB -0.411 41.609 42.059 -0.066 0.000 0.908 196 L HN 0.301 nan 8.230 nan 0.000 0.437 197 L N -0.945 120.211 121.223 -0.113 0.000 2.093 197 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 197 L C 0.944 177.726 176.870 -0.145 0.000 1.085 197 L CA 0.504 55.262 54.840 -0.137 0.000 0.755 197 L CB -0.517 41.477 42.059 -0.109 0.000 0.904 197 L HN 0.244 nan 8.230 nan 0.000 0.435 201 V N -0.313 119.423 119.914 -0.296 0.000 2.548 201 V HA -0.210 3.910 4.120 -0.000 0.000 0.249 201 V C 2.028 178.051 176.094 -0.118 0.000 1.055 201 V CA 2.545 64.737 62.300 -0.180 0.000 1.065 201 V CB -0.204 31.547 31.823 -0.121 0.000 0.681 201 V HN 0.722 nan 8.190 nan 0.000 0.462 202 C N 0.068 119.302 119.300 -0.109 0.000 2.697 202 C HA 0.259 4.719 4.460 -0.000 0.000 0.267 202 C C 1.666 176.648 174.990 -0.014 0.000 1.278 202 C CA 0.030 59.017 59.018 -0.051 0.000 1.708 202 C CB -1.131 26.582 27.740 -0.045 0.000 1.860 202 C HN 0.668 nan 8.230 nan 0.000 0.589 203 S N 0.476 116.176 115.700 -0.000 0.000 2.758 203 S HA 0.620 5.090 4.470 -0.000 0.000 0.292 203 S C 0.806 175.503 174.600 0.161 0.000 1.131 203 S CA 0.569 58.833 58.200 0.107 0.000 0.997 203 S CB 1.184 64.516 63.200 0.220 0.000 1.111 203 S HN 0.384 nan 8.310 nan 0.000 0.552 204 E N 0.405 120.696 120.200 0.152 0.000 2.250 204 E HA 0.300 4.650 4.350 -0.000 0.000 0.192 204 E C 1.202 177.870 176.600 0.114 0.000 0.986 204 E CA 0.383 56.845 56.400 0.104 0.000 0.849 204 E CB -1.194 28.536 29.700 0.050 0.000 0.797 204 E HN 1.113 nan 8.360 nan 0.000 0.482 205 G N -0.238 108.639 108.800 0.128 0.000 2.720 205 G HA2 0.161 4.121 3.960 -0.000 0.000 0.237 205 G HA3 0.161 4.121 3.960 -0.000 0.000 0.237 205 G C 0.618 175.536 174.900 0.031 0.000 1.239 205 G CA 0.426 45.456 45.100 -0.116 0.000 0.847 205 G HN 0.267 nan 8.290 nan 0.000 0.593 206 E N -1.145 118.951 120.200 -0.172 0.000 2.175 206 E HA 0.148 4.498 4.350 -0.000 0.000 0.195 206 E C 0.877 177.457 176.600 -0.033 0.000 0.934 206 E CA 0.530 56.928 56.400 -0.002 0.000 0.870 206 E CB 0.312 29.982 29.700 -0.050 0.000 0.838 206 E HN 0.369 nan 8.360 nan 0.000 0.474 207 V N 1.867 121.542 119.914 -0.398 0.000 2.448 207 V HA 0.600 4.720 4.120 -0.000 0.000 0.295 207 V C -0.904 174.841 176.094 -0.581 0.000 1.025 207 V CA -0.697 61.423 62.300 -0.300 0.000 0.859 207 V CB 1.012 32.685 31.823 -0.250 0.000 0.988 207 V HN 0.320 nan 8.190 nan 0.000 0.431 208 F N 1.948 121.841 119.950 -0.094 0.000 2.563 208 F HA 0.633 5.160 4.527 -0.000 0.000 0.316 208 F C 0.092 175.845 175.800 -0.077 0.000 1.076 208 F CA -0.775 57.184 58.000 -0.068 0.000 0.921 208 F CB 2.028 40.997 39.000 -0.050 0.000 1.209 208 F HN 0.462 nan 8.300 nan 0.000 0.462 209 E N 2.773 123.046 120.200 0.121 0.000 2.224 209 E HA 0.574 4.924 4.350 -0.000 0.000 0.265 209 E C -1.585 175.084 176.600 0.116 0.000 0.878 209 E CA -0.481 55.969 56.400 0.084 0.000 0.759 209 E CB 1.502 31.253 29.700 0.085 0.000 1.164 209 E HN 0.617 nan 8.360 nan 0.000 0.414 210 I N 4.916 125.535 120.570 0.081 0.000 2.339 210 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 210 I C 0.048 176.219 176.117 0.090 0.000 0.994 210 I CA -0.853 60.492 61.300 0.074 0.000 1.191 210 I CB 1.015 39.017 38.000 0.004 0.000 1.343 210 I HN 0.509 nan 8.210 nan 0.000 0.458 211 N N 7.014 125.795 118.700 0.135 0.000 2.485 211 N HA 0.685 5.425 4.740 -0.000 0.000 0.280 211 N C -0.726 174.874 175.510 0.150 0.000 1.205 211 N CA -0.508 52.606 53.050 0.106 0.000 0.959 211 N CB 1.945 40.494 38.487 0.103 0.000 1.206 211 N HN 0.755 nan 8.380 nan 0.000 0.545 212 C N -2.789 116.524 119.300 0.021 0.000 3.295 212 C HA 0.567 5.027 4.460 -0.000 0.000 0.341 212 C C -1.138 173.756 174.990 -0.160 0.000 1.418 212 C CA -0.848 58.279 59.018 0.181 0.000 1.240 212 C CB 0.506 28.446 27.740 0.333 0.000 1.562 212 C HN 0.919 nan 8.230 nan 0.000 0.457 213 H N -0.027 119.250 119.070 0.344 0.000 2.535 213 H HA 0.461 5.017 4.556 -0.000 0.000 0.232 213 H C -2.741 172.732 175.328 0.242 0.000 1.405 213 H CA -1.088 55.146 56.048 0.311 0.000 1.224 213 H CB 0.346 30.392 29.762 0.473 0.000 1.763 213 H HN 0.552 nan 8.280 nan 0.000 0.529 214 P HA 0.383 nan 4.420 nan 0.000 0.271 214 P C -0.444 176.910 177.300 0.091 0.000 1.218 214 P CA -0.117 63.075 63.100 0.154 0.000 0.780 214 P CB 1.620 33.382 31.700 0.104 0.000 0.901 215 A N 1.695 124.535 122.820 0.033 0.000 2.608 215 A HA 0.636 4.955 4.320 -0.000 0.000 0.292 215 A C -1.318 176.275 177.584 0.015 0.000 1.066 215 A CA -0.519 51.502 52.037 -0.026 0.000 0.676 215 A CB 0.567 19.600 19.000 0.055 0.000 1.277 215 A HN 0.213 nan 8.150 nan 0.000 0.413 216 F N 0.774 120.738 119.950 0.024 0.000 2.370 216 F HA 0.579 5.106 4.527 0.000 0.000 0.319 216 F C 0.621 176.406 175.800 -0.025 0.000 1.129 216 F CA -1.397 56.601 58.000 -0.003 0.000 1.109 216 F CB 0.619 39.613 39.000 -0.009 0.000 1.262 216 F HN 0.240 nan 8.300 nan 0.000 0.534 217 I N 2.302 122.976 120.570 0.173 0.000 2.331 217 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 217 I C -0.308 175.822 176.117 0.022 0.000 0.998 217 I CA -0.913 60.420 61.300 0.056 0.000 1.267 217 I CB 0.472 38.485 38.000 0.021 0.000 1.386 217 I HN 0.500 nan 8.210 nan 0.000 0.476 218 D N 2.302 122.691 120.400 -0.019 0.000 2.493 218 D HA 0.284 4.924 4.640 -0.000 0.000 0.239 218 D C 0.899 177.166 176.300 -0.055 0.000 1.049 218 D CA -0.542 53.431 54.000 -0.046 0.000 1.008 218 D CB 0.657 41.409 40.800 -0.079 0.000 1.398 218 D HN 0.490 nan 8.370 nan 0.000 0.513 219 T N -1.754 112.769 114.554 -0.051 0.000 2.881 219 T HA -0.128 4.222 4.350 -0.000 0.000 0.270 219 T C 1.922 176.588 174.700 -0.057 0.000 1.068 219 T CA 0.921 62.995 62.100 -0.042 0.000 1.131 219 T CB -0.612 68.239 68.868 -0.029 0.000 0.871 219 T HN 0.451 nan 8.240 nan 0.000 0.479 220 I N 0.630 121.145 120.570 -0.091 0.000 2.202 220 I HA -0.052 4.118 4.170 -0.000 0.000 0.242 220 I C 2.420 178.443 176.117 -0.156 0.000 1.091 220 I CA 0.882 62.112 61.300 -0.117 0.000 1.368 220 I CB -0.520 37.372 38.000 -0.180 0.000 1.058 220 I HN 0.180 nan 8.210 nan 0.000 0.410 221 L N 0.633 121.750 121.223 -0.177 0.000 2.012 221 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 221 L C 2.520 179.349 176.870 -0.069 0.000 1.073 221 L CA 1.908 56.647 54.840 -0.167 0.000 0.748 221 L CB -0.861 41.136 42.059 -0.104 0.000 0.891 221 L HN 0.257 nan 8.230 nan 0.000 0.431 222 Q N -0.600 119.172 119.800 -0.045 0.000 2.112 222 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 222 Q C 1.833 177.833 176.000 0.001 0.000 0.987 222 Q CA 1.837 57.631 55.803 -0.015 0.000 0.858 222 Q CB -0.258 28.470 28.738 -0.017 0.000 0.905 222 Q HN 0.620 nan 8.270 nan 0.000 0.420 223 N N -0.505 118.187 118.700 -0.012 0.000 2.376 223 N HA -0.066 4.674 4.740 -0.000 0.000 0.177 223 N C 1.518 177.043 175.510 0.025 0.000 1.024 223 N CA 0.756 53.809 53.050 0.005 0.000 0.893 223 N CB 0.195 38.680 38.487 -0.002 0.000 0.980 223 N HN 0.238 nan 8.380 nan 0.000 0.439 224 Q N -0.621 119.187 119.800 0.013 0.000 2.373 224 Q HA 0.209 4.549 4.340 -0.000 0.000 0.210 224 Q C 0.033 176.136 176.000 0.173 0.000 0.913 224 Q CA 0.237 56.076 55.803 0.059 0.000 0.911 224 Q CB 0.748 29.439 28.738 -0.078 0.000 1.040 224 Q HN -0.001 nan 8.270 nan 0.000 0.521 225 S N -1.214 114.581 115.700 0.158 0.000 2.557 225 S HA 0.530 5.000 4.470 -0.000 0.000 0.291 225 S C 0.571 175.286 174.600 0.191 0.000 1.116 225 S CA -0.362 57.988 58.200 0.249 0.000 0.992 225 S CB 1.570 64.980 63.200 0.350 0.000 1.028 225 S HN 0.262 nan 8.310 nan 0.000 0.484 226 G N 1.961 110.889 108.800 0.213 0.000 2.534 226 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.217 226 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.217 226 G C 0.020 175.050 174.900 0.217 0.000 1.128 226 G CA 0.474 45.682 45.100 0.180 0.000 0.784 226 G HN 0.652 nan 8.290 nan 0.000 0.542 227 Y N 0.898 121.265 120.300 0.112 0.000 2.594 227 Y HA 0.555 5.105 4.550 -0.000 0.000 0.342 227 Y C 0.042 175.995 175.900 0.088 0.000 1.010 227 Y CA -1.985 56.163 58.100 0.079 0.000 1.270 227 Y CB 0.006 38.534 38.460 0.113 0.000 1.125 227 Y HN 0.068 nan 8.280 nan 0.000 0.513 231 R N 0.856 121.163 120.500 -0.322 0.000 2.159 231 R HA -0.024 4.316 4.340 -0.000 0.000 0.237 231 R C 2.058 178.370 176.300 0.019 0.000 1.131 231 R CA 1.750 57.788 56.100 -0.104 0.000 0.982 231 R CB -0.475 29.790 30.300 -0.059 0.000 0.868 231 R HN 0.495 nan 8.270 nan 0.000 0.453 232 I N -1.868 118.712 120.570 0.017 0.000 2.617 232 I HA -0.107 4.063 4.170 -0.000 0.000 0.256 232 I C 1.818 177.989 176.117 0.090 0.000 1.167 232 I CA 0.975 62.332 61.300 0.095 0.000 1.469 232 I CB -0.293 37.764 38.000 0.095 0.000 1.098 232 I HN -0.032 nan 8.210 nan 0.000 0.436 233 R N 1.500 122.029 120.500 0.048 0.000 2.115 233 R HA -0.067 4.273 4.340 -0.000 0.000 0.230 233 R C 2.044 178.422 176.300 0.131 0.000 1.111 233 R CA 1.371 57.510 56.100 0.065 0.000 0.976 233 R CB -0.261 30.052 30.300 0.023 0.000 0.870 233 R HN 0.583 nan 8.270 nan 0.000 0.445 234 E N 0.378 120.668 120.200 0.150 0.000 2.077 234 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 234 E C 2.087 178.835 176.600 0.246 0.000 0.989 234 E CA 1.222 57.802 56.400 0.300 0.000 0.800 234 E CB -0.008 29.892 29.700 0.333 0.000 0.746 234 E HN 0.081 nan 8.360 nan 0.000 0.452 235 V N 1.626 121.643 119.914 0.172 0.000 2.295 235 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 235 V C 2.415 178.591 176.094 0.137 0.000 1.049 235 V CA 2.140 64.527 62.300 0.144 0.000 1.024 235 V CB -0.524 31.393 31.823 0.157 0.000 0.648 235 V HN 0.308 nan 8.190 nan 0.000 0.447 236 E N 0.066 120.348 120.200 0.135 0.000 2.058 236 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 236 E C 2.175 178.835 176.600 0.101 0.000 0.997 236 E CA 1.914 58.379 56.400 0.108 0.000 0.801 236 E CB -0.193 29.562 29.700 0.092 0.000 0.746 236 E HN 0.617 nan 8.360 nan 0.000 0.450 237 I N 0.674 121.326 120.570 0.137 0.000 2.252 237 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 237 I C 2.235 178.391 176.117 0.065 0.000 1.102 237 I CA 0.827 62.203 61.300 0.125 0.000 1.385 237 I CB -0.084 38.059 38.000 0.238 0.000 1.064 237 I HN 0.186 nan 8.210 nan 0.000 0.414 238 L N 0.107 121.373 121.223 0.071 0.000 2.376 238 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 238 L C 2.188 179.068 176.870 0.016 0.000 1.133 238 L CA 1.232 56.081 54.840 0.014 0.000 0.816 238 L CB -0.704 41.375 42.059 0.032 0.000 0.933 238 L HN 0.397 nan 8.230 nan 0.000 0.449 239 T N -4.463 110.114 114.554 0.038 0.000 3.086 239 T HA 0.092 4.442 4.350 -0.000 0.000 0.250 239 T C 0.855 175.567 174.700 0.020 0.000 1.074 239 T CA -0.026 62.092 62.100 0.029 0.000 0.988 239 T CB -0.156 68.742 68.868 0.050 0.000 0.988 239 T HN 0.233 nan 8.240 nan 0.000 0.530 240 S N 0.823 116.535 115.700 0.020 0.000 2.565 240 S HA 0.239 4.709 4.470 -0.000 0.000 0.276 240 S C 1.208 175.809 174.600 0.001 0.000 1.326 240 S CA -0.607 57.602 58.200 0.015 0.000 1.045 240 S CB 1.753 64.967 63.200 0.022 0.000 0.918 240 S HN 0.268 nan 8.310 nan 0.000 0.505 241 Q N 1.288 121.088 119.800 0.001 0.000 2.112 241 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 241 Q C 2.231 178.226 176.000 -0.009 0.000 0.987 241 Q CA 2.304 58.103 55.803 -0.005 0.000 0.858 241 Q CB -0.561 28.175 28.738 -0.003 0.000 0.905 241 Q HN 0.897 nan 8.270 nan 0.000 0.420 242 E N -1.430 118.767 120.200 -0.005 0.000 2.077 242 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 242 E C 1.918 178.507 176.600 -0.019 0.000 0.989 242 E CA 1.175 57.569 56.400 -0.009 0.000 0.800 242 E CB -0.592 29.106 29.700 -0.003 0.000 0.746 242 E HN 0.447 nan 8.360 nan 0.000 0.452 243 V N 1.088 120.989 119.914 -0.022 0.000 2.343 243 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 243 V C 2.572 178.641 176.094 -0.042 0.000 1.051 243 V CA 2.400 64.675 62.300 -0.040 0.000 1.036 243 V CB -0.568 31.224 31.823 -0.052 0.000 0.654 243 V HN 0.408 nan 8.190 nan 0.000 0.451 244 K N -0.045 120.335 120.400 -0.033 0.000 2.057 244 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 244 K C 2.152 178.733 176.600 -0.032 0.000 1.049 244 K CA 1.733 58.000 56.287 -0.034 0.000 0.931 244 K CB -0.217 32.266 32.500 -0.028 0.000 0.714 244 K HN 0.534 nan 8.250 nan 0.000 0.440 245 E N 0.638 120.821 120.200 -0.027 0.000 2.051 245 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 245 E C 2.147 178.728 176.600 -0.030 0.000 0.991 245 E CA 0.974 57.359 56.400 -0.025 0.000 0.799 245 E CB -0.152 29.536 29.700 -0.020 0.000 0.748 245 E HN 0.350 nan 8.360 nan 0.000 0.449 246 A N 1.146 123.945 122.820 -0.034 0.000 1.917 246 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 246 A C 2.155 179.709 177.584 -0.049 0.000 1.182 246 A CA 1.407 53.419 52.037 -0.041 0.000 0.633 246 A CB -0.666 18.307 19.000 -0.045 0.000 0.819 246 A HN 0.174 nan 8.150 nan 0.000 0.448 247 I N -0.897 119.642 120.570 -0.051 0.000 2.202 247 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 247 I C 2.735 178.824 176.117 -0.046 0.000 1.091 247 I CA 1.465 62.732 61.300 -0.055 0.000 1.368 247 I CB -0.448 37.519 38.000 -0.054 0.000 1.058 247 I HN 0.301 nan 8.210 nan 0.000 0.410 248 E N 0.146 120.324 120.200 -0.038 0.000 2.051 248 E HA -0.303 4.047 4.350 -0.000 0.000 0.192 248 E C 1.913 178.494 176.600 -0.031 0.000 0.991 248 E CA 1.408 57.789 56.400 -0.032 0.000 0.799 248 E CB -0.506 29.178 29.700 -0.027 0.000 0.748 248 E HN 0.600 nan 8.360 nan 0.000 0.449 249 E N 0.331 120.512 120.200 -0.031 0.000 2.265 249 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 249 E C 1.951 178.531 176.600 -0.034 0.000 0.996 249 E CA 1.178 57.561 56.400 -0.029 0.000 0.832 249 E CB -0.051 29.633 29.700 -0.028 0.000 0.756 249 E HN 0.184 nan 8.360 nan 0.000 0.491 250 R N -1.170 119.304 120.500 -0.043 0.000 2.317 250 R HA 0.196 4.536 4.340 -0.000 0.000 0.208 250 R C 0.959 177.230 176.300 -0.048 0.000 0.914 250 R CA 0.493 56.563 56.100 -0.051 0.000 1.060 250 R CB 0.463 30.722 30.300 -0.069 0.000 1.015 250 R HN 0.244 nan 8.270 nan 0.000 0.498 251 G N 1.801 110.578 108.800 -0.039 0.000 2.249 251 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.273 251 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.273 251 G C 0.085 174.964 174.900 -0.035 0.000 1.036 251 G CA 0.064 45.145 45.100 -0.032 0.000 0.824 251 G HN 0.253 nan 8.290 nan 0.000 0.504 252 I N 0.122 120.665 120.570 -0.045 0.000 2.428 252 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 252 I C 0.959 177.057 176.117 -0.032 0.000 1.019 252 I CA -0.689 60.583 61.300 -0.046 0.000 1.351 252 I CB 1.242 39.199 38.000 -0.072 0.000 1.412 252 I HN -0.016 nan 8.210 nan 0.000 0.513 253 L N 6.990 128.202 121.223 -0.019 0.000 2.276 253 L HA 0.386 4.726 4.340 -0.000 0.000 0.286 253 L C -0.390 176.471 176.870 -0.015 0.000 1.061 253 L CA -0.632 54.199 54.840 -0.015 0.000 0.807 253 L CB 1.045 43.099 42.059 -0.008 0.000 1.177 253 L HN 0.466 nan 8.230 nan 0.000 0.429 254 L N 4.350 125.563 121.223 -0.017 0.000 2.319 254 L HA 0.473 4.813 4.340 -0.000 0.000 0.280 254 L C 0.279 177.142 176.870 -0.012 0.000 1.099 254 L CA -0.051 54.780 54.840 -0.015 0.000 0.828 254 L CB 1.253 43.303 42.059 -0.014 0.000 1.150 254 L HN 0.704 nan 8.230 nan 0.000 0.442 255 A N 3.402 126.210 122.820 -0.020 0.000 2.483 255 A HA 0.846 5.166 4.320 -0.000 0.000 0.286 255 A C -1.148 176.411 177.584 -0.040 0.000 1.207 255 A CA -0.708 51.309 52.037 -0.033 0.000 0.764 255 A CB 1.796 20.763 19.000 -0.056 0.000 1.341 255 A HN 0.760 nan 8.150 nan 0.000 0.428 256 N N -2.364 116.307 118.700 -0.048 0.000 3.038 256 N HA 0.373 5.113 4.740 -0.000 0.000 0.307 256 N C -0.524 174.935 175.510 -0.085 0.000 1.441 256 N CA -0.636 52.391 53.050 -0.039 0.000 0.772 256 N CB 0.165 38.662 38.487 0.016 0.000 1.651 256 N HN 0.398 nan 8.380 nan 0.000 0.593 257 Y N -0.133 120.070 120.300 -0.161 0.000 2.632 257 Y HA 0.078 4.628 4.550 -0.000 0.000 0.301 257 Y C 1.426 177.283 175.900 -0.073 0.000 1.172 257 Y CA 0.460 58.456 58.100 -0.173 0.000 1.328 257 Y CB 0.007 38.264 38.460 -0.338 0.000 1.016 257 Y HN 0.515 nan 8.280 nan 0.000 0.529 258 E N -0.491 119.747 120.200 0.064 0.000 2.204 258 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 258 E C 2.283 178.889 176.600 0.011 0.000 0.990 258 E CA 1.260 57.686 56.400 0.043 0.000 0.821 258 E CB -0.315 29.404 29.700 0.031 0.000 0.750 258 E HN 0.503 nan 8.360 nan 0.000 0.477 259 S N -0.101 115.582 115.700 -0.029 0.000 2.474 259 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 259 S C 1.626 176.193 174.600 -0.055 0.000 0.997 259 S CA 0.571 58.739 58.200 -0.052 0.000 0.949 259 S CB -0.121 63.025 63.200 -0.090 0.000 0.766 259 S HN 0.207 nan 8.310 nan 0.000 0.517 260 L N 0.842 122.040 121.223 -0.041 0.000 3.066 260 L HA 0.518 4.858 4.340 -0.000 0.000 0.265 260 L C 1.054 177.958 176.870 0.057 0.000 1.232 260 L CA -0.293 54.542 54.840 -0.008 0.000 1.031 260 L CB 0.005 42.041 42.059 -0.039 0.000 1.379 260 L HN 0.312 nan 8.230 nan 0.000 0.563 261 A N 0.000 122.851 122.820 0.052 0.000 2.254 261 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 261 A CA 0.000 52.073 52.037 0.059 0.000 0.836 261 A CB 0.000 19.030 19.000 0.050 0.000 0.831 261 A HN 0.000 nan 8.150 nan 0.000 0.486