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 1gor_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAQSVDQLIK ARGKVYFGVA TDQNRLTTGK NAAIIQADFG QVTPENSMKW DATA SEQUENCE DATEPSQGNF NFAGADYLVN WAQQNGKLIR GHTLVWHSQL PSWVSSITDK DATA SEQUENCE NTLTNVMKNH ITTLMTRYKG KIRAWDVVNE AFNEDGSLRQ TVFLNVIGED DATA SEQUENCE YIPIAFQTAR AADPNAKLYI NDYNLDSASY PKTQAIVNRV KQWRAAGVPI DATA SEQUENCE DGIGSQTHLS AGQGAGVLQA LPLLASAGTP EVAITELDVA GASPTDYVNV DATA SEQUENCE VNAcLNVQSc VGITVWGVAD PDSWRASTTP LLFDGNFNPK PAYNAIVQDL DATA SEQUENCE QQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 2 A CB 0.000 18.843 19.000 -0.262 0.000 0.831 3 A N 0.777 123.608 122.820 0.019 0.000 1.908 3 A HA 0.045 4.372 4.320 0.012 0.000 0.218 3 A C 0.977 178.578 177.584 0.029 0.000 1.181 3 A CA 1.461 53.511 52.037 0.020 0.000 0.627 3 A CB -0.275 18.734 19.000 0.015 0.000 0.818 3 A HN 0.740 nan 8.150 nan 0.000 0.445 4 Q N 0.418 120.253 119.800 0.058 0.000 2.274 4 Q HA 0.365 4.712 4.340 0.012 0.000 0.256 4 Q C -0.625 175.415 176.000 0.067 0.000 0.927 4 Q CA -0.048 55.782 55.803 0.046 0.000 0.939 4 Q CB 1.358 30.115 28.738 0.032 0.000 1.201 4 Q HN 0.299 nan 8.270 nan 0.000 0.426 5 S N 1.777 117.472 115.700 -0.008 0.000 2.452 5 S HA 0.181 4.658 4.470 0.012 0.000 0.284 5 S C 1.261 175.765 174.600 -0.161 0.000 1.171 5 S CA -0.655 57.505 58.200 -0.067 0.000 1.064 5 S CB 0.443 63.607 63.200 -0.060 0.000 0.967 5 S HN 0.449 nan 8.310 nan 0.000 0.484 6 V N 2.759 122.468 119.914 -0.342 0.000 2.626 6 V HA -0.028 4.099 4.120 0.012 0.000 0.252 6 V C 1.827 177.799 176.094 -0.203 0.000 1.067 6 V CA 2.062 64.076 62.300 -0.476 0.000 1.081 6 V CB -1.095 30.074 31.823 -1.090 0.000 0.686 6 V HN 0.859 nan 8.190 nan 0.000 0.468 7 D N -0.127 120.200 120.400 -0.122 0.000 2.123 7 D HA -0.211 4.436 4.640 0.012 0.000 0.200 7 D C 2.228 178.571 176.300 0.072 0.000 0.976 7 D CA 1.328 55.394 54.000 0.110 0.000 0.831 7 D CB -0.252 40.640 40.800 0.154 0.000 0.974 7 D HN 0.449 nan 8.370 nan 0.000 0.469 8 Q N 0.334 120.142 119.800 0.013 0.000 2.084 8 Q HA -0.141 4.206 4.340 0.012 0.000 0.202 8 Q C 2.317 178.324 176.000 0.011 0.000 0.978 8 Q CA 1.147 56.958 55.803 0.014 0.000 0.844 8 Q CB -0.337 28.399 28.738 -0.004 0.000 0.898 8 Q HN 0.438 nan 8.270 nan 0.000 0.426 9 L N 0.169 121.385 121.223 -0.012 0.000 2.093 9 L HA -0.108 4.239 4.340 0.012 0.000 0.208 9 L C 2.645 179.527 176.870 0.020 0.000 1.085 9 L CA 0.710 55.544 54.840 -0.011 0.000 0.755 9 L CB -0.319 41.712 42.059 -0.047 0.000 0.904 9 L HN 0.218 nan 8.230 nan 0.000 0.435 10 I N -0.229 120.376 120.570 0.059 0.000 2.439 10 I HA -0.256 3.921 4.170 0.012 0.000 0.251 10 I C 2.394 178.541 176.117 0.051 0.000 1.139 10 I CA 1.177 62.528 61.300 0.083 0.000 1.438 10 I CB 0.068 38.174 38.000 0.177 0.000 1.085 10 I HN 0.219 nan 8.210 nan 0.000 0.427 11 K N 0.628 121.062 120.400 0.057 0.000 2.097 11 K HA -0.106 4.221 4.320 0.012 0.000 0.205 11 K C 2.011 178.628 176.600 0.029 0.000 1.050 11 K CA 1.315 57.629 56.287 0.046 0.000 0.938 11 K CB -0.163 32.371 32.500 0.057 0.000 0.718 11 K HN 0.355 nan 8.250 nan 0.000 0.442 12 A N 1.061 123.895 122.820 0.023 0.000 2.119 12 A HA -0.075 4.252 4.320 0.012 0.000 0.217 12 A C 1.664 179.255 177.584 0.011 0.000 1.153 12 A CA 0.978 53.024 52.037 0.014 0.000 0.692 12 A CB -0.050 18.956 19.000 0.008 0.000 0.799 12 A HN 0.078 nan 8.150 nan 0.000 0.458 13 R N -1.221 119.287 120.500 0.013 0.000 2.310 13 R HA 0.153 4.500 4.340 0.012 0.000 0.202 13 R C 1.232 177.535 176.300 0.005 0.000 0.933 13 R CA 0.703 56.808 56.100 0.009 0.000 1.054 13 R CB -0.400 29.907 30.300 0.011 0.000 0.985 13 R HN 0.799 nan 8.270 nan 0.000 0.489 14 G N 0.884 109.689 108.800 0.008 0.000 2.179 14 G HA2 -0.210 3.757 3.960 0.012 0.000 0.220 14 G HA3 -0.210 3.757 3.960 0.012 0.000 0.220 14 G C 0.080 174.979 174.900 -0.002 0.000 0.990 14 G CA -0.249 44.855 45.100 0.005 0.000 0.646 14 G HN 0.096 nan 8.290 nan 0.000 0.517 15 K N 0.038 120.432 120.400 -0.010 0.000 2.109 15 K HA 0.678 5.005 4.320 0.012 0.000 0.243 15 K C 1.650 178.234 176.600 -0.027 0.000 1.006 15 K CA -0.192 56.069 56.287 -0.044 0.000 0.917 15 K CB 1.279 33.725 32.500 -0.089 0.000 1.081 15 K HN 0.058 nan 8.250 nan 0.000 0.468 16 V N -0.101 119.773 119.914 -0.067 0.000 2.535 16 V HA -0.065 4.062 4.120 0.012 0.000 0.246 16 V C 0.199 176.382 176.094 0.149 0.000 1.045 16 V CA 1.243 63.574 62.300 0.051 0.000 1.058 16 V CB -0.722 31.191 31.823 0.151 0.000 0.689 16 V HN 0.793 nan 8.190 nan 0.000 0.461 17 Y N -3.142 117.206 120.300 0.080 0.000 2.741 17 Y HA 0.629 5.188 4.550 0.014 0.000 0.339 17 Y C -1.532 174.475 175.900 0.178 0.000 1.226 17 Y CA -2.592 55.585 58.100 0.129 0.000 1.072 17 Y CB 1.227 39.752 38.460 0.108 0.000 1.331 17 Y HN -0.109 nan 8.280 nan 0.000 0.453 18 F N 1.502 121.667 119.950 0.358 0.000 2.612 18 F HA 0.787 5.322 4.527 0.013 0.000 0.332 18 F C -0.118 176.027 175.800 0.575 0.000 1.167 18 F CA -0.432 57.786 58.000 0.363 0.000 0.970 18 F CB 1.431 40.566 39.000 0.227 0.000 1.234 18 F HN 1.027 nan 8.300 nan 0.000 0.453 19 G N 3.121 112.419 108.800 0.829 0.000 3.140 19 G HA2 0.732 4.699 3.960 0.012 0.000 0.271 19 G HA3 0.732 4.699 3.960 0.012 0.000 0.271 19 G C -1.523 173.476 174.900 0.165 0.000 1.370 19 G CA -0.586 44.820 45.100 0.510 0.000 1.014 19 G HN 0.902 nan 8.290 nan 0.000 0.541 20 V N -3.666 116.157 119.914 -0.151 0.000 3.147 20 V HA 0.898 5.025 4.120 0.012 0.000 0.306 20 V C 0.038 175.957 176.094 -0.292 0.000 1.209 20 V CA -0.852 61.268 62.300 -0.300 0.000 1.023 20 V CB 1.193 32.613 31.823 -0.671 0.000 1.059 20 V HN 1.675 nan 8.190 nan 0.000 0.435 21 A N 1.067 123.644 122.820 -0.405 0.000 2.340 21 A HA 0.886 5.213 4.320 0.012 0.000 0.268 21 A C 0.188 177.449 177.584 -0.538 0.000 1.100 21 A CA 0.439 52.071 52.037 -0.676 0.000 0.803 21 A CB 1.046 19.119 19.000 -1.546 0.000 1.043 21 A HN 1.734 nan 8.150 nan 0.000 0.488 22 T N -0.137 114.143 114.554 -0.456 0.000 2.658 22 T HA 0.575 4.932 4.350 0.012 0.000 0.306 22 T C -2.088 172.442 174.700 -0.285 0.000 1.544 22 T CA -0.364 61.523 62.100 -0.355 0.000 0.991 22 T CB 1.426 70.093 68.868 -0.335 0.000 1.774 22 T HN 0.789 nan 8.240 nan 0.000 0.479 23 D N -0.426 119.824 120.400 -0.249 0.000 2.808 23 D HA 0.194 4.841 4.640 0.012 0.000 0.294 23 D C 0.257 176.422 176.300 -0.225 0.000 1.278 23 D CA -0.490 53.400 54.000 -0.184 0.000 0.756 23 D CB 1.342 42.054 40.800 -0.148 0.000 1.271 23 D HN 0.571 nan 8.370 nan 0.000 0.425 24 Q N 0.489 120.134 119.800 -0.259 0.000 2.096 24 Q HA -0.243 4.104 4.340 0.012 0.000 0.208 24 Q C 1.444 177.206 176.000 -0.396 0.000 0.993 24 Q CA 2.371 57.842 55.803 -0.553 0.000 0.862 24 Q CB -0.048 28.210 28.738 -0.799 0.000 0.915 24 Q HN 0.467 nan 8.270 nan 0.000 0.416 25 N N -0.109 118.435 118.700 -0.261 0.000 2.272 25 N HA -0.208 4.539 4.740 0.012 0.000 0.185 25 N C 1.273 176.688 175.510 -0.158 0.000 1.014 25 N CA 1.331 54.272 53.050 -0.182 0.000 0.870 25 N CB -0.320 38.094 38.487 -0.122 0.000 0.975 25 N HN 0.222 nan 8.380 nan 0.000 0.433 26 R N 0.388 120.779 120.500 -0.182 0.000 2.075 26 R HA 0.262 4.609 4.340 0.012 0.000 0.220 26 R C 2.500 178.682 176.300 -0.196 0.000 1.118 26 R CA 0.212 56.218 56.100 -0.158 0.000 0.986 26 R CB -1.030 29.164 30.300 -0.176 0.000 0.884 26 R HN 0.282 nan 8.270 nan 0.000 0.439 27 L N 1.454 122.507 121.223 -0.283 0.000 2.261 27 L HA -0.114 4.233 4.340 0.012 0.000 0.216 27 L C 1.935 178.688 176.870 -0.196 0.000 1.114 27 L CA 1.722 56.355 54.840 -0.345 0.000 0.777 27 L CB -0.658 41.090 42.059 -0.519 0.000 0.910 27 L HN 0.296 nan 8.230 nan 0.000 0.440 28 T N -4.914 109.540 114.554 -0.167 0.000 3.107 28 T HA 0.075 4.432 4.350 0.012 0.000 0.249 28 T C 0.683 175.330 174.700 -0.088 0.000 1.096 28 T CA 0.266 62.305 62.100 -0.102 0.000 1.012 28 T CB -0.317 68.474 68.868 -0.128 0.000 0.977 28 T HN 0.346 nan 8.240 nan 0.000 0.527 29 T N -2.863 111.630 114.554 -0.102 0.000 2.887 29 T HA 0.685 5.042 4.350 0.012 0.000 0.292 29 T C 0.877 175.496 174.700 -0.135 0.000 1.087 29 T CA -0.170 61.879 62.100 -0.085 0.000 1.009 29 T CB 1.356 70.199 68.868 -0.042 0.000 1.203 29 T HN 0.753 nan 8.240 nan 0.000 0.518 30 G N 1.434 110.134 108.800 -0.167 0.000 2.602 30 G HA2 -0.290 3.677 3.960 0.012 0.000 0.306 30 G HA3 -0.290 3.677 3.960 0.012 0.000 0.306 30 G C 0.203 174.708 174.900 -0.657 0.000 1.301 30 G CA 0.612 45.431 45.100 -0.469 0.000 0.974 30 G HN 0.979 nan 8.290 nan 0.000 0.547 31 K N 1.088 120.746 120.400 -1.238 0.000 2.455 31 K HA 0.175 4.502 4.320 0.012 0.000 0.206 31 K C 1.728 178.097 176.600 -0.385 0.000 1.027 31 K CA -0.084 55.777 56.287 -0.710 0.000 1.113 31 K CB 0.118 32.197 32.500 -0.703 0.000 0.850 31 K HN 0.368 nan 8.250 nan 0.000 0.503 32 N N 1.929 120.469 118.700 -0.267 0.000 2.036 32 N HA -0.213 4.534 4.740 0.012 0.000 0.195 32 N C 1.841 177.268 175.510 -0.138 0.000 1.037 32 N CA 1.690 54.665 53.050 -0.126 0.000 0.855 32 N CB -0.132 38.290 38.487 -0.108 0.000 1.033 32 N HN 0.223 nan 8.380 nan 0.000 0.423 33 A N 1.347 124.082 122.820 -0.141 0.000 1.883 33 A HA -0.034 4.293 4.320 0.012 0.000 0.217 33 A C 2.462 180.129 177.584 0.138 0.000 1.186 33 A CA 2.237 54.266 52.037 -0.014 0.000 0.624 33 A CB -0.953 18.082 19.000 0.059 0.000 0.822 33 A HN 0.360 nan 8.150 nan 0.000 0.444 34 A N -0.234 122.608 122.820 0.036 0.000 1.902 34 A HA -0.097 4.230 4.320 0.012 0.000 0.217 34 A C 2.147 179.749 177.584 0.031 0.000 1.181 34 A CA 1.584 53.640 52.037 0.033 0.000 0.623 34 A CB -0.622 18.358 19.000 -0.032 0.000 0.818 34 A HN 0.515 nan 8.150 nan 0.000 0.443 35 I N -0.397 120.157 120.570 -0.027 0.000 2.226 35 I HA -0.253 3.924 4.170 0.012 0.000 0.245 35 I C 2.301 178.502 176.117 0.140 0.000 1.100 35 I CA 1.328 62.601 61.300 -0.045 0.000 1.374 35 I CB -0.318 37.520 38.000 -0.271 0.000 1.057 35 I HN 0.314 nan 8.210 nan 0.000 0.413 36 I N 0.306 120.998 120.570 0.203 0.000 2.226 36 I HA -0.307 3.870 4.170 0.012 0.000 0.245 36 I C 2.578 178.910 176.117 0.358 0.000 1.100 36 I CA 1.427 62.957 61.300 0.383 0.000 1.374 36 I CB -0.451 37.708 38.000 0.265 0.000 1.057 36 I HN 0.297 nan 8.210 nan 0.000 0.413 37 Q N 0.592 120.575 119.800 0.305 0.000 2.135 37 Q HA -0.196 4.151 4.340 0.012 0.000 0.204 37 Q C 2.365 178.424 176.000 0.098 0.000 0.981 37 Q CA 1.889 57.797 55.803 0.176 0.000 0.856 37 Q CB -0.240 28.574 28.738 0.128 0.000 0.902 37 Q HN 0.603 nan 8.270 nan 0.000 0.425 38 A N 0.668 123.537 122.820 0.083 0.000 1.943 38 A HA -0.086 4.241 4.320 0.012 0.000 0.213 38 A C 1.276 178.856 177.584 -0.006 0.000 1.181 38 A CA 1.119 53.175 52.037 0.031 0.000 0.653 38 A CB 0.230 19.240 19.000 0.017 0.000 0.833 38 A HN 0.177 nan 8.150 nan 0.000 0.451 39 D N -1.957 118.414 120.400 -0.049 0.000 2.407 39 D HA 0.272 4.919 4.640 0.012 0.000 0.208 39 D C -0.681 175.269 176.300 -0.582 0.000 1.083 39 D CA 0.273 54.095 54.000 -0.296 0.000 0.844 39 D CB 0.415 40.976 40.800 -0.398 0.000 0.967 39 D HN 0.347 nan 8.370 nan 0.000 0.506 40 F N -0.493 119.537 119.950 0.134 0.000 2.593 40 F HA 0.548 5.085 4.527 0.017 0.000 0.320 40 F C 1.283 177.177 175.800 0.156 0.000 1.060 40 F CA -1.038 57.066 58.000 0.173 0.000 0.940 40 F CB 2.332 41.444 39.000 0.187 0.000 1.268 40 F HN -0.220 nan 8.300 nan 0.000 0.475 41 G N 0.257 109.283 108.800 0.377 0.000 3.596 41 G HA2 0.243 4.210 3.960 0.012 0.000 0.274 41 G HA3 0.243 4.210 3.960 0.012 0.000 0.274 41 G C -0.603 174.402 174.900 0.176 0.000 1.007 41 G CA 0.058 45.300 45.100 0.237 0.000 0.825 41 G HN 0.384 nan 8.290 nan 0.000 0.508 42 Q N 0.572 120.482 119.800 0.184 0.000 2.391 42 Q HA 0.515 4.862 4.340 0.012 0.000 0.279 42 Q C -1.875 174.117 176.000 -0.013 0.000 1.028 42 Q CA -0.612 55.176 55.803 -0.025 0.000 0.836 42 Q CB 2.785 31.334 28.738 -0.316 0.000 1.414 42 Q HN 0.378 nan 8.270 nan 0.000 0.397 43 V N -0.702 119.155 119.914 -0.096 0.000 2.925 43 V HA 0.859 4.986 4.120 0.012 0.000 0.311 43 V C -0.845 175.138 176.094 -0.184 0.000 1.104 43 V CA -0.489 61.744 62.300 -0.112 0.000 0.954 43 V CB 2.046 33.846 31.823 -0.038 0.000 1.022 43 V HN 0.722 nan 8.190 nan 0.000 0.427 44 T N 5.077 119.504 114.554 -0.211 0.000 2.812 44 T HA 0.571 4.928 4.350 0.012 0.000 0.282 44 T C -2.967 171.585 174.700 -0.246 0.000 0.990 44 T CA -1.151 60.822 62.100 -0.213 0.000 0.960 44 T CB 2.044 70.824 68.868 -0.147 0.000 0.948 44 T HN 0.799 nan 8.240 nan 0.000 0.438 45 P HA 0.128 nan 4.420 nan 0.000 0.271 45 P C 0.539 177.764 177.300 -0.125 0.000 1.233 45 P CA 0.081 63.105 63.100 -0.127 0.000 0.764 45 P CB 1.077 32.752 31.700 -0.042 0.000 0.825 46 E N 3.628 123.673 120.200 -0.257 0.000 2.153 46 E HA -0.179 4.178 4.350 0.012 0.000 0.194 46 E C 0.784 177.402 176.600 0.030 0.000 0.988 46 E CA 1.139 57.357 56.400 -0.304 0.000 0.811 46 E CB 0.244 29.675 29.700 -0.448 0.000 0.746 46 E HN 0.425 nan 8.360 nan 0.000 0.466 47 N N -1.743 116.990 118.700 0.055 0.000 2.026 47 N HA -0.060 4.687 4.740 0.012 0.000 0.239 47 N C 1.396 176.999 175.510 0.154 0.000 1.283 47 N CA 0.798 53.934 53.050 0.144 0.000 0.816 47 N CB 0.275 38.827 38.487 0.107 0.000 1.263 47 N HN 0.042 nan 8.380 nan 0.000 0.470 48 S N 0.548 116.313 115.700 0.108 0.000 2.465 48 S HA -0.016 4.461 4.470 0.012 0.000 0.241 48 S C 1.528 176.252 174.600 0.207 0.000 1.000 48 S CA 0.919 59.200 58.200 0.135 0.000 0.964 48 S CB -0.210 63.050 63.200 0.099 0.000 0.763 48 S HN 0.233 nan 8.310 nan 0.000 0.512 49 M N 0.256 119.995 119.600 0.231 0.000 2.356 49 M HA 0.292 4.779 4.480 0.012 0.000 0.262 49 M C 0.011 176.520 176.300 0.349 0.000 1.097 49 M CA -0.096 55.394 55.300 0.317 0.000 0.991 49 M CB 0.453 33.238 32.600 0.308 0.000 1.450 49 M HN 0.150 nan 8.290 nan 0.000 0.495 50 K N -0.069 120.524 120.400 0.321 0.000 2.120 50 K HA -0.008 4.319 4.320 0.012 0.000 0.245 50 K C 0.656 177.517 176.600 0.434 0.000 1.024 50 K CA -0.511 55.998 56.287 0.371 0.000 0.906 50 K CB 0.962 33.682 32.500 0.367 0.000 1.051 50 K HN 0.168 nan 8.250 nan 0.000 0.491 51 W N 3.024 124.473 121.300 0.249 0.000 2.335 51 W HA -0.210 4.427 4.660 -0.039 0.000 0.311 51 W C 1.374 177.950 176.519 0.095 0.000 1.213 51 W CA 2.405 59.834 57.345 0.140 0.000 1.274 51 W CB -0.476 28.905 29.460 -0.132 0.000 1.148 51 W HN 0.816 nan 8.180 nan 0.000 0.498 52 D N -0.263 120.344 120.400 0.345 0.000 2.178 52 D HA -0.162 4.485 4.640 0.012 0.000 0.201 52 D C 1.933 178.353 176.300 0.200 0.000 0.980 52 D CA 1.885 56.011 54.000 0.209 0.000 0.842 52 D CB -1.109 39.748 40.800 0.096 0.000 0.948 52 D HN 0.095 nan 8.370 nan 0.000 0.472 53 A N 0.414 123.359 122.820 0.209 0.000 1.903 53 A HA -0.012 4.315 4.320 0.012 0.000 0.213 53 A C 2.358 180.020 177.584 0.130 0.000 1.185 53 A CA 1.984 54.116 52.037 0.158 0.000 0.628 53 A CB -0.848 18.250 19.000 0.164 0.000 0.830 53 A HN 0.425 nan 8.150 nan 0.000 0.446 54 T N -2.919 111.741 114.554 0.175 0.000 2.978 54 T HA 0.081 4.438 4.350 0.012 0.000 0.262 54 T C 0.777 175.442 174.700 -0.057 0.000 1.063 54 T CA 1.165 63.305 62.100 0.067 0.000 1.140 54 T CB 0.002 68.994 68.868 0.206 0.000 0.886 54 T HN 0.449 nan 8.240 nan 0.000 0.470 55 E N 1.396 121.634 120.200 0.063 0.000 3.666 55 E HA 0.280 4.637 4.350 0.012 0.000 0.230 55 E C -2.373 174.413 176.600 0.311 0.000 1.235 55 E CA -1.951 54.390 56.400 -0.099 0.000 1.096 55 E CB 1.272 30.838 29.700 -0.224 0.000 1.287 55 E HN 0.144 nan 8.360 nan 0.000 0.406 56 P HA -0.108 nan 4.420 nan 0.000 0.216 56 P C 0.144 177.609 177.300 0.275 0.000 1.150 56 P CA 0.797 64.038 63.100 0.235 0.000 0.837 56 P CB 0.324 32.080 31.700 0.093 0.000 0.786 57 S N -1.264 114.425 115.700 -0.018 0.000 2.521 57 S HA 0.250 4.727 4.470 0.012 0.000 0.295 57 S C -0.733 173.424 174.600 -0.737 0.000 1.098 57 S CA -0.805 57.152 58.200 -0.404 0.000 0.999 57 S CB 0.728 63.773 63.200 -0.258 0.000 1.034 57 S HN -0.095 nan 8.310 nan 0.000 0.483 58 Q N 2.458 121.334 119.800 -1.539 0.000 2.283 58 Q HA 0.319 4.666 4.340 0.012 0.000 0.301 58 Q C 1.274 176.929 176.000 -0.575 0.000 1.063 58 Q CA 1.528 56.493 55.803 -1.398 0.000 0.952 58 Q CB -0.113 27.728 28.738 -1.494 0.000 1.166 58 Q HN 1.308 nan 8.270 nan 0.000 0.381 59 G N 3.878 112.465 108.800 -0.355 0.000 2.189 59 G HA2 -0.304 3.663 3.960 0.012 0.000 0.267 59 G HA3 -0.304 3.663 3.960 0.012 0.000 0.267 59 G C -0.107 174.777 174.900 -0.028 0.000 0.975 59 G CA 0.380 45.446 45.100 -0.057 0.000 0.644 59 G HN 0.764 nan 8.290 nan 0.000 0.537 60 N N 0.502 119.065 118.700 -0.228 0.000 2.936 60 N HA 0.432 5.179 4.740 0.012 0.000 0.243 60 N C -0.591 174.809 175.510 -0.183 0.000 1.149 60 N CA -0.290 52.690 53.050 -0.117 0.000 0.914 60 N CB 0.299 38.704 38.487 -0.137 0.000 1.179 60 N HN 0.127 nan 8.380 nan 0.000 0.502 61 F N 0.908 120.788 119.950 -0.118 0.000 2.410 61 F HA 0.213 4.736 4.527 -0.007 0.000 0.334 61 F C 1.185 176.758 175.800 -0.377 0.000 1.134 61 F CA -0.330 57.483 58.000 -0.312 0.000 1.227 61 F CB 0.593 39.299 39.000 -0.489 0.000 1.194 61 F HN 0.213 nan 8.300 nan 0.000 0.571 62 N N 2.215 120.707 118.700 -0.346 0.000 2.461 62 N HA 0.234 4.981 4.740 0.012 0.000 0.284 62 N C -1.077 174.254 175.510 -0.298 0.000 1.049 62 N CA -0.303 52.625 53.050 -0.203 0.000 0.889 62 N CB 0.699 39.151 38.487 -0.059 0.000 1.365 62 N HN 0.388 nan 8.380 nan 0.000 0.499 63 F N 1.791 121.853 119.950 0.185 0.000 2.698 63 F HA 0.383 4.907 4.527 -0.006 0.000 0.304 63 F C 1.795 177.710 175.800 0.193 0.000 1.108 63 F CA -0.300 57.827 58.000 0.211 0.000 1.263 63 F CB 0.029 39.147 39.000 0.195 0.000 1.013 63 F HN 0.587 nan 8.300 nan 0.000 0.532 64 A N 0.849 123.829 122.820 0.267 0.000 1.849 64 A HA -0.154 4.173 4.320 0.012 0.000 0.217 64 A C 2.606 180.324 177.584 0.225 0.000 1.202 64 A CA 2.347 54.513 52.037 0.214 0.000 0.629 64 A CB -1.359 17.723 19.000 0.137 0.000 0.834 64 A HN 0.428 nan 8.150 nan 0.000 0.447 65 G N -1.082 107.825 108.800 0.178 0.000 2.418 65 G HA2 0.039 4.006 3.960 0.012 0.000 0.217 65 G HA3 0.039 4.006 3.960 0.012 0.000 0.217 65 G C 1.757 176.777 174.900 0.199 0.000 1.158 65 G CA 1.591 46.779 45.100 0.147 0.000 0.771 65 G HN 0.894 nan 8.290 nan 0.000 0.545 66 A N 1.084 124.055 122.820 0.253 0.000 1.902 66 A HA -0.061 4.266 4.320 0.012 0.000 0.217 66 A C 2.103 179.795 177.584 0.180 0.000 1.181 66 A CA 2.121 54.298 52.037 0.234 0.000 0.623 66 A CB -0.441 18.825 19.000 0.444 0.000 0.818 66 A HN 0.269 nan 8.150 nan 0.000 0.443 67 D N -1.817 118.771 120.400 0.314 0.000 2.144 67 D HA -0.145 4.502 4.640 0.012 0.000 0.199 67 D C 1.641 178.046 176.300 0.175 0.000 0.984 67 D CA 1.366 55.523 54.000 0.261 0.000 0.834 67 D CB -0.422 40.545 40.800 0.278 0.000 0.955 67 D HN 0.628 nan 8.370 nan 0.000 0.465 68 Y N 1.160 121.519 120.300 0.099 0.000 2.128 68 Y HA -0.196 4.358 4.550 0.007 0.000 0.284 68 Y C 2.309 178.259 175.900 0.083 0.000 1.154 68 Y CA 1.357 59.506 58.100 0.081 0.000 1.149 68 Y CB -0.323 38.167 38.460 0.050 0.000 0.976 68 Y HN -0.044 nan 8.280 nan 0.000 0.505 69 L N -0.979 120.398 121.223 0.256 0.000 2.017 69 L HA -0.179 4.168 4.340 0.012 0.000 0.208 69 L C 2.182 179.086 176.870 0.057 0.000 1.073 69 L CA 1.453 56.383 54.840 0.149 0.000 0.745 69 L CB -0.547 41.541 42.059 0.049 0.000 0.894 69 L HN 0.147 nan 8.230 nan 0.000 0.432 70 V N 0.522 120.399 119.914 -0.063 0.000 2.295 70 V HA -0.298 3.829 4.120 0.012 0.000 0.246 70 V C 2.351 178.410 176.094 -0.058 0.000 1.049 70 V CA 2.090 64.304 62.300 -0.143 0.000 1.024 70 V CB -0.898 30.729 31.823 -0.328 0.000 0.648 70 V HN 0.533 nan 8.190 nan 0.000 0.447 71 N N -1.170 117.510 118.700 -0.034 0.000 2.084 71 N HA -0.227 4.520 4.740 0.012 0.000 0.190 71 N C 1.614 177.076 175.510 -0.080 0.000 1.030 71 N CA 1.927 54.943 53.050 -0.057 0.000 0.849 71 N CB -0.357 38.088 38.487 -0.070 0.000 1.012 71 N HN 0.688 nan 8.380 nan 0.000 0.423 72 W N 2.167 123.318 121.300 -0.248 0.000 2.338 72 W HA -0.149 4.516 4.660 0.008 0.000 0.304 72 W C 2.442 178.880 176.519 -0.135 0.000 1.212 72 W CA 2.370 59.580 57.345 -0.225 0.000 1.264 72 W CB -0.368 28.940 29.460 -0.252 0.000 1.142 72 W HN 0.082 nan 8.180 nan 0.000 0.512 73 A N 0.075 122.970 122.820 0.124 0.000 1.865 73 A HA -0.297 4.030 4.320 0.012 0.000 0.217 73 A C 1.910 179.387 177.584 -0.180 0.000 1.191 73 A CA 2.095 54.130 52.037 -0.004 0.000 0.623 73 A CB -1.059 17.965 19.000 0.040 0.000 0.826 73 A HN 0.531 nan 8.150 nan 0.000 0.444 74 Q N -0.783 118.932 119.800 -0.142 0.000 2.084 74 Q HA -0.247 4.099 4.340 0.012 0.000 0.202 74 Q C 2.268 178.154 176.000 -0.191 0.000 0.978 74 Q CA 1.722 57.441 55.803 -0.139 0.000 0.844 74 Q CB -0.259 28.421 28.738 -0.096 0.000 0.898 74 Q HN 0.773 nan 8.270 nan 0.000 0.426 75 Q N 0.115 119.765 119.800 -0.250 0.000 2.226 75 Q HA -0.071 4.276 4.340 0.012 0.000 0.204 75 Q C 0.918 176.702 176.000 -0.361 0.000 0.975 75 Q CA 0.703 56.338 55.803 -0.281 0.000 0.866 75 Q CB 0.157 28.711 28.738 -0.306 0.000 0.915 75 Q HN 0.337 nan 8.270 nan 0.000 0.440 76 N N -0.847 117.550 118.700 -0.506 0.000 2.238 76 N HA 0.086 4.832 4.740 0.012 0.000 0.222 76 N C 0.130 175.457 175.510 -0.305 0.000 1.133 76 N CA 0.629 53.369 53.050 -0.517 0.000 0.854 76 N CB 1.446 39.337 38.487 -0.993 0.000 1.041 76 N HN 0.263 nan 8.380 nan 0.000 0.510 77 G N 1.765 110.435 108.800 -0.218 0.000 2.283 77 G HA2 -0.269 3.698 3.960 0.012 0.000 0.280 77 G HA3 -0.269 3.698 3.960 0.012 0.000 0.280 77 G C -0.134 174.713 174.900 -0.088 0.000 1.029 77 G CA 0.472 45.497 45.100 -0.126 0.000 0.840 77 G HN 0.110 nan 8.290 nan 0.000 0.505 78 K N -0.126 120.213 120.400 -0.101 0.000 2.159 78 K HA 0.568 4.895 4.320 0.012 0.000 0.266 78 K C 1.016 177.583 176.600 -0.055 0.000 0.975 78 K CA -0.816 55.451 56.287 -0.034 0.000 0.865 78 K CB 1.645 34.163 32.500 0.030 0.000 1.087 78 K HN 0.245 nan 8.250 nan 0.000 0.446 79 L N 2.754 123.938 121.223 -0.066 0.000 2.464 79 L HA 0.343 4.690 4.340 0.012 0.000 0.264 79 L C 0.430 177.186 176.870 -0.190 0.000 1.199 79 L CA -0.250 54.511 54.840 -0.132 0.000 0.818 79 L CB 0.216 42.169 42.059 -0.176 0.000 1.102 79 L HN 0.395 nan 8.230 nan 0.000 0.473 80 I N 1.599 122.031 120.570 -0.231 0.000 2.545 80 I HA 0.411 4.587 4.170 0.012 0.000 0.292 80 I C -0.427 175.467 176.117 -0.370 0.000 1.040 80 I CA -0.630 60.500 61.300 -0.283 0.000 1.068 80 I CB 1.931 39.759 38.000 -0.286 0.000 1.251 80 I HN 0.505 nan 8.210 nan 0.000 0.424 81 R N 3.719 123.987 120.500 -0.387 0.000 2.337 81 R HA 0.442 4.789 4.340 0.012 0.000 0.319 81 R C -0.007 176.012 176.300 -0.468 0.000 0.954 81 R CA -0.643 55.210 56.100 -0.412 0.000 0.840 81 R CB 1.883 31.983 30.300 -0.333 0.000 1.164 81 R HN 0.844 nan 8.270 nan 0.000 0.472 82 G N 1.515 109.820 108.800 -0.826 0.000 2.441 82 G HA2 0.128 4.095 3.960 0.012 0.000 0.243 82 G HA3 0.128 4.095 3.960 0.012 0.000 0.243 82 G C -0.810 174.003 174.900 -0.144 0.000 1.281 82 G CA 0.209 44.665 45.100 -1.073 0.000 0.854 82 G HN 0.627 nan 8.290 nan 0.000 0.560 83 H N -0.643 118.418 119.070 -0.015 0.000 3.026 83 H HA 0.579 5.284 4.556 0.249 0.000 0.352 83 H C -1.035 174.431 175.328 0.230 0.000 1.090 83 H CA -0.349 55.768 56.048 0.116 0.000 1.268 83 H CB 2.248 32.044 29.762 0.056 0.000 1.816 83 H HN 0.541 nan 8.280 nan 0.000 0.518 84 T N 5.606 120.151 114.554 -0.015 0.000 2.881 84 T HA 0.283 4.640 4.350 0.012 0.000 0.290 84 T C 0.921 175.696 174.700 0.124 0.000 1.000 84 T CA -0.583 61.369 62.100 -0.247 0.000 0.978 84 T CB 0.930 69.366 68.868 -0.720 0.000 0.997 84 T HN 0.600 nan 8.240 nan 0.000 0.443 85 L N 3.189 124.491 121.223 0.132 0.000 2.127 85 L HA 0.289 4.636 4.340 0.012 0.000 0.203 85 L C 0.315 177.310 176.870 0.209 0.000 1.080 85 L CA 0.645 55.563 54.840 0.129 0.000 0.768 85 L CB 0.215 42.225 42.059 -0.081 0.000 0.924 85 L HN 0.337 nan 8.230 nan 0.000 0.444 86 V N -0.679 119.311 119.914 0.126 0.000 2.376 86 V HA 0.339 4.465 4.120 0.012 0.000 0.287 86 V C -1.378 174.864 176.094 0.247 0.000 1.015 86 V CA -0.518 61.826 62.300 0.073 0.000 0.834 86 V CB 1.715 33.423 31.823 -0.191 0.000 1.001 86 V HN 0.234 nan 8.190 nan 0.000 0.428 87 W N 5.478 126.857 121.300 0.130 0.000 3.363 87 W HA 0.473 5.153 4.660 0.034 0.000 0.306 87 W C 0.893 177.540 176.519 0.213 0.000 1.253 87 W CA -0.928 56.517 57.345 0.166 0.000 1.195 87 W CB 1.332 30.824 29.460 0.055 0.000 1.366 87 W HN 0.749 nan 8.180 nan 0.000 0.551 88 H N 0.697 119.775 119.070 0.013 0.000 2.502 88 H HA 0.227 4.794 4.556 0.017 0.000 0.283 88 H C 0.198 175.191 175.328 -0.558 0.000 1.015 88 H CA 0.827 56.743 56.048 -0.220 0.000 1.298 88 H CB -0.273 29.409 29.762 -0.134 0.000 1.411 88 H HN 0.084 nan 8.280 nan 0.000 0.556 89 S N 0.739 115.392 115.700 -1.744 0.000 2.652 89 S HA 0.117 4.594 4.470 0.012 0.000 0.270 89 S C 0.247 174.238 174.600 -1.014 0.000 1.243 89 S CA -0.635 56.652 58.200 -1.522 0.000 0.999 89 S CB 1.430 63.339 63.200 -2.152 0.000 0.973 89 S HN 0.442 nan 8.310 nan 0.000 0.544 90 Q N -0.447 119.011 119.800 -0.570 0.000 2.435 90 Q HA -0.221 4.126 4.340 0.012 0.000 0.312 90 Q C -1.170 174.720 176.000 -0.183 0.000 1.333 90 Q CA 0.192 55.856 55.803 -0.231 0.000 0.883 90 Q CB -1.274 27.455 28.738 -0.014 0.000 1.170 90 Q HN 0.418 nan 8.270 nan 0.000 0.443 91 L N 0.114 121.140 121.223 -0.327 0.000 2.313 91 L HA 0.560 4.907 4.340 0.012 0.000 0.283 91 L C -2.259 174.314 176.870 -0.495 0.000 1.013 91 L CA -1.906 52.650 54.840 -0.473 0.000 0.816 91 L CB 1.288 43.003 42.059 -0.573 0.000 1.236 91 L HN -0.184 nan 8.230 nan 0.000 0.419 92 P HA 0.081 nan 4.420 nan 0.000 0.267 92 P C 0.436 177.402 177.300 -0.556 0.000 1.200 92 P CA 0.089 62.894 63.100 -0.490 0.000 0.772 92 P CB 0.835 32.190 31.700 -0.576 0.000 0.855 93 S N 2.461 117.996 115.700 -0.274 0.000 2.419 93 S HA -0.107 4.370 4.470 0.012 0.000 0.233 93 S C 1.476 175.967 174.600 -0.182 0.000 1.016 93 S CA 0.876 58.950 58.200 -0.209 0.000 0.974 93 S CB -0.653 62.497 63.200 -0.084 0.000 0.786 93 S HN 0.677 nan 8.310 nan 0.000 0.492 94 W N 1.030 122.239 121.300 -0.152 0.000 2.425 94 W HA 0.008 4.678 4.660 0.017 0.000 0.277 94 W C 1.299 177.719 176.519 -0.166 0.000 1.231 94 W CA 0.856 58.125 57.345 -0.127 0.000 1.248 94 W CB -0.943 28.468 29.460 -0.082 0.000 1.117 94 W HN 0.138 nan 8.180 nan 0.000 0.568 95 V N 2.551 121.904 119.914 -0.934 0.000 2.346 95 V HA -0.261 3.866 4.120 0.012 0.000 0.244 95 V C 2.898 178.615 176.094 -0.627 0.000 1.037 95 V CA 2.643 64.354 62.300 -0.982 0.000 1.029 95 V CB -1.105 29.787 31.823 -1.552 0.000 0.663 95 V HN 0.286 nan 8.190 nan 0.000 0.454 96 S N -0.417 114.925 115.700 -0.596 0.000 2.507 96 S HA -0.106 4.371 4.470 0.012 0.000 0.235 96 S C 1.814 176.237 174.600 -0.294 0.000 0.988 96 S CA 1.299 59.223 58.200 -0.460 0.000 0.944 96 S CB -0.303 62.653 63.200 -0.407 0.000 0.762 96 S HN 0.451 nan 8.310 nan 0.000 0.526 97 S N 1.029 116.597 115.700 -0.219 0.000 2.527 97 S HA 0.333 4.810 4.470 0.012 0.000 0.222 97 S C 0.601 175.144 174.600 -0.095 0.000 0.985 97 S CA -0.097 58.030 58.200 -0.121 0.000 0.921 97 S CB -0.341 62.826 63.200 -0.054 0.000 0.772 97 S HN 0.528 nan 8.310 nan 0.000 0.529 98 I N 2.522 123.022 120.570 -0.118 0.000 2.471 98 I HA 0.065 4.242 4.170 0.012 0.000 0.286 98 I C 1.367 177.425 176.117 -0.098 0.000 1.079 98 I CA 0.064 61.320 61.300 -0.074 0.000 1.398 98 I CB 1.181 39.150 38.000 -0.052 0.000 1.403 98 I HN 0.151 nan 8.210 nan 0.000 0.530 99 T N -0.740 113.779 114.554 -0.059 0.000 3.003 99 T HA 0.114 4.471 4.350 0.012 0.000 0.261 99 T C 0.138 174.819 174.700 -0.032 0.000 1.003 99 T CA -0.437 61.628 62.100 -0.058 0.000 0.917 99 T CB -0.124 68.714 68.868 -0.049 0.000 1.084 99 T HN 0.508 nan 8.240 nan 0.000 0.522 100 D N 1.459 121.851 120.400 -0.013 0.000 2.277 100 D HA 0.297 4.944 4.640 0.012 0.000 0.249 100 D C 1.230 177.540 176.300 0.017 0.000 1.134 100 D CA -0.465 53.539 54.000 0.006 0.000 0.863 100 D CB 1.507 42.318 40.800 0.018 0.000 1.143 100 D HN 0.063 nan 8.370 nan 0.000 0.458 101 K N 2.989 123.403 120.400 0.023 0.000 2.009 101 K HA -0.219 4.108 4.320 0.012 0.000 0.210 101 K C 1.262 177.897 176.600 0.058 0.000 1.049 101 K CA 1.276 57.587 56.287 0.040 0.000 0.929 101 K CB 0.056 32.581 32.500 0.041 0.000 0.714 101 K HN 0.444 nan 8.250 nan 0.000 0.440 102 N N 0.090 118.823 118.700 0.054 0.000 2.069 102 N HA -0.130 4.617 4.740 0.012 0.000 0.191 102 N C 1.783 177.340 175.510 0.077 0.000 1.031 102 N CA 1.864 54.952 53.050 0.063 0.000 0.852 102 N CB -0.736 37.782 38.487 0.051 0.000 1.018 102 N HN 0.270 nan 8.380 nan 0.000 0.423 103 T N 2.056 116.653 114.554 0.071 0.000 2.622 103 T HA -0.127 4.230 4.350 0.012 0.000 0.266 103 T C 2.010 176.784 174.700 0.123 0.000 1.047 103 T CA 0.788 62.942 62.100 0.090 0.000 1.159 103 T CB -0.488 68.425 68.868 0.074 0.000 0.863 103 T HN 0.067 nan 8.240 nan 0.000 0.422 104 L N 0.979 122.263 121.223 0.101 0.000 2.083 104 L HA -0.077 4.270 4.340 0.012 0.000 0.209 104 L C 2.524 179.513 176.870 0.197 0.000 1.083 104 L CA 1.810 56.726 54.840 0.127 0.000 0.752 104 L CB -1.238 40.848 42.059 0.044 0.000 0.899 104 L HN 0.228 nan 8.230 nan 0.000 0.433 105 T N -0.020 114.631 114.554 0.161 0.000 2.684 105 T HA -0.152 4.205 4.350 0.012 0.000 0.267 105 T C 1.695 176.495 174.700 0.167 0.000 1.036 105 T CA 1.651 63.850 62.100 0.166 0.000 1.148 105 T CB -0.320 68.623 68.868 0.125 0.000 0.863 105 T HN 0.378 nan 8.240 nan 0.000 0.436 106 N N 0.848 119.637 118.700 0.150 0.000 2.166 106 N HA -0.041 4.706 4.740 0.012 0.000 0.186 106 N C 1.966 177.597 175.510 0.201 0.000 1.019 106 N CA 0.607 53.744 53.050 0.145 0.000 0.856 106 N CB -0.752 37.807 38.487 0.120 0.000 0.993 106 N HN 0.188 nan 8.380 nan 0.000 0.426 107 V N 1.812 121.884 119.914 0.264 0.000 2.295 107 V HA -0.188 3.939 4.120 0.012 0.000 0.246 107 V C 2.419 178.780 176.094 0.445 0.000 1.049 107 V CA 1.396 63.931 62.300 0.392 0.000 1.024 107 V CB -0.410 31.694 31.823 0.469 0.000 0.648 107 V HN 0.318 nan 8.190 nan 0.000 0.447 108 M N -0.507 119.349 119.600 0.427 0.000 2.086 108 M HA -0.221 4.266 4.480 0.012 0.000 0.261 108 M C 2.288 178.705 176.300 0.195 0.000 1.067 108 M CA 1.936 57.482 55.300 0.410 0.000 1.116 108 M CB -0.221 32.589 32.600 0.351 0.000 1.348 108 M HN 0.207 nan 8.290 nan 0.000 0.407 109 K N -0.037 120.453 120.400 0.150 0.000 2.057 109 K HA -0.190 4.137 4.320 0.012 0.000 0.207 109 K C 1.739 178.367 176.600 0.048 0.000 1.049 109 K CA 1.792 58.119 56.287 0.067 0.000 0.931 109 K CB -0.411 32.127 32.500 0.063 0.000 0.714 109 K HN 0.388 nan 8.250 nan 0.000 0.440 110 N N 0.620 119.390 118.700 0.116 0.000 2.188 110 N HA -0.186 4.561 4.740 0.012 0.000 0.184 110 N C 1.770 177.349 175.510 0.115 0.000 1.018 110 N CA 1.331 54.451 53.050 0.116 0.000 0.858 110 N CB -0.066 38.540 38.487 0.199 0.000 0.989 110 N HN 0.234 nan 8.380 nan 0.000 0.426 111 H N -0.082 119.008 119.070 0.033 0.000 2.321 111 H HA 0.056 4.587 4.556 -0.041 0.000 0.300 111 H C 1.933 177.135 175.328 -0.210 0.000 1.087 111 H CA 2.019 57.994 56.048 -0.122 0.000 1.319 111 H CB -0.260 29.055 29.762 -0.744 0.000 1.379 111 H HN 0.234 nan 8.280 nan 0.000 0.501 112 I N -0.401 120.046 120.570 -0.205 0.000 2.127 112 I HA -0.306 3.871 4.170 0.012 0.000 0.241 112 I C 2.280 178.187 176.117 -0.350 0.000 1.075 112 I CA 1.849 62.961 61.300 -0.313 0.000 1.334 112 I CB -0.495 37.370 38.000 -0.225 0.000 1.040 112 I HN 0.339 nan 8.210 nan 0.000 0.405 113 T N -0.053 114.361 114.554 -0.233 0.000 2.746 113 T HA -0.171 4.185 4.350 0.012 0.000 0.267 113 T C 1.883 176.418 174.700 -0.276 0.000 1.039 113 T CA 2.037 64.004 62.100 -0.222 0.000 1.142 113 T CB -0.407 68.380 68.868 -0.136 0.000 0.866 113 T HN 0.386 nan 8.240 nan 0.000 0.444 114 T N 2.238 116.607 114.554 -0.309 0.000 2.674 114 T HA -0.018 4.339 4.350 0.012 0.000 0.265 114 T C 1.914 176.353 174.700 -0.436 0.000 1.039 114 T CA 0.861 62.700 62.100 -0.436 0.000 1.150 114 T CB -0.443 67.971 68.868 -0.756 0.000 0.864 114 T HN 0.078 nan 8.240 nan 0.000 0.427 115 L N 0.623 121.615 121.223 -0.385 0.000 2.017 115 L HA 0.032 4.379 4.340 0.012 0.000 0.208 115 L C 2.566 179.276 176.870 -0.267 0.000 1.073 115 L CA 1.703 56.395 54.840 -0.247 0.000 0.745 115 L CB -0.730 41.203 42.059 -0.210 0.000 0.894 115 L HN 0.285 nan 8.230 nan 0.000 0.432 116 M N -1.811 117.515 119.600 -0.456 0.000 2.175 116 M HA -0.169 4.318 4.480 0.012 0.000 0.264 116 M C 2.108 178.319 176.300 -0.149 0.000 1.063 116 M CA 1.673 56.765 55.300 -0.346 0.000 1.119 116 M CB -0.637 31.627 32.600 -0.560 0.000 1.377 116 M HN 0.225 nan 8.290 nan 0.000 0.415 117 T N -0.195 114.216 114.554 -0.239 0.000 2.821 117 T HA -0.126 4.231 4.350 0.012 0.000 0.267 117 T C 1.796 176.331 174.700 -0.274 0.000 1.046 117 T CA 1.081 63.055 62.100 -0.210 0.000 1.139 117 T CB -0.284 68.453 68.868 -0.218 0.000 0.871 117 T HN 0.371 nan 8.240 nan 0.000 0.454 118 R N 0.085 120.300 120.500 -0.474 0.000 2.096 118 R HA -0.078 4.269 4.340 0.012 0.000 0.235 118 R C 0.747 176.650 176.300 -0.661 0.000 1.127 118 R CA 1.402 57.057 56.100 -0.742 0.000 0.968 118 R CB -0.113 29.371 30.300 -1.359 0.000 0.861 118 R HN 0.499 nan 8.270 nan 0.000 0.440 119 Y N 0.255 120.509 120.300 -0.076 0.000 2.720 119 Y HA 0.246 4.795 4.550 -0.001 0.000 0.277 119 Y C -0.160 175.769 175.900 0.049 0.000 1.144 119 Y CA -0.728 57.374 58.100 0.004 0.000 1.221 119 Y CB 0.397 38.909 38.460 0.086 0.000 1.163 119 Y HN -0.142 nan 8.280 nan 0.000 0.537 120 K N 0.985 121.438 120.400 0.087 0.000 2.491 120 K HA 0.101 4.428 4.320 0.012 0.000 0.279 120 K C 1.293 177.940 176.600 0.078 0.000 1.026 120 K CA 1.425 57.758 56.287 0.077 0.000 1.070 120 K CB -0.007 32.493 32.500 0.001 0.000 0.887 120 K HN 0.648 nan 8.250 nan 0.000 0.481 121 G N 3.748 112.604 108.800 0.093 0.000 2.205 121 G HA2 -0.318 3.649 3.960 0.012 0.000 0.261 121 G HA3 -0.318 3.649 3.960 0.012 0.000 0.261 121 G C 0.632 175.566 174.900 0.056 0.000 0.980 121 G CA 0.690 45.829 45.100 0.065 0.000 0.632 121 G HN 0.718 nan 8.290 nan 0.000 0.533 122 K N -0.380 120.066 120.400 0.075 0.000 2.353 122 K HA 0.352 4.679 4.320 0.012 0.000 0.195 122 K C 0.402 176.990 176.600 -0.019 0.000 1.031 122 K CA 0.063 56.369 56.287 0.032 0.000 1.079 122 K CB 0.711 33.242 32.500 0.052 0.000 0.857 122 K HN 0.327 nan 8.250 nan 0.000 0.535 123 I N 1.520 122.093 120.570 0.005 0.000 2.355 123 I HA 0.193 4.370 4.170 0.012 0.000 0.288 123 I C 1.253 177.324 176.117 -0.076 0.000 0.999 123 I CA -0.270 60.953 61.300 -0.130 0.000 1.163 123 I CB 1.370 39.216 38.000 -0.256 0.000 1.316 123 I HN 0.069 nan 8.210 nan 0.000 0.454 124 R N 4.773 125.201 120.500 -0.120 0.000 2.081 124 R HA 0.093 4.440 4.340 0.012 0.000 0.235 124 R C 0.345 176.650 176.300 0.008 0.000 1.131 124 R CA 1.270 57.344 56.100 -0.044 0.000 0.960 124 R CB 0.438 30.695 30.300 -0.072 0.000 0.856 124 R HN 0.766 nan 8.270 nan 0.000 0.436 125 A N -0.921 121.843 122.820 -0.093 0.000 2.594 125 A HA 0.513 4.840 4.320 0.012 0.000 0.295 125 A C -2.186 175.331 177.584 -0.112 0.000 1.071 125 A CA -0.727 51.318 52.037 0.014 0.000 0.685 125 A CB 0.705 19.689 19.000 -0.027 0.000 1.285 125 A HN 0.288 nan 8.150 nan 0.000 0.405 126 W N 0.759 122.096 121.300 0.063 0.000 2.785 126 W HA 0.482 5.059 4.660 -0.138 0.000 0.333 126 W C -0.979 175.582 176.519 0.070 0.000 1.062 126 W CA -0.105 57.262 57.345 0.037 0.000 1.233 126 W CB 2.037 31.510 29.460 0.022 0.000 1.413 126 W HN 0.574 nan 8.180 nan 0.000 0.489 127 D N 2.921 123.513 120.400 0.320 0.000 2.422 127 D HA 0.101 4.748 4.640 0.012 0.000 0.227 127 D C 1.044 177.449 176.300 0.174 0.000 1.190 127 D CA 0.174 54.319 54.000 0.242 0.000 0.905 127 D CB 1.465 42.395 40.800 0.216 0.000 1.034 127 D HN 0.102 nan 8.370 nan 0.000 0.507 128 V N 2.036 121.985 119.914 0.057 0.000 2.323 128 V HA -0.088 4.039 4.120 0.012 0.000 0.244 128 V C 1.064 177.045 176.094 -0.188 0.000 1.041 128 V CA 0.949 63.116 62.300 -0.221 0.000 1.025 128 V CB 0.135 31.490 31.823 -0.780 0.000 0.656 128 V HN 0.270 nan 8.190 nan 0.000 0.451 129 V N 0.981 120.841 119.914 -0.091 0.000 2.540 129 V HA 0.484 4.611 4.120 0.012 0.000 0.302 129 V C -0.779 175.397 176.094 0.137 0.000 1.035 129 V CA -0.659 61.670 62.300 0.048 0.000 0.873 129 V CB 1.704 33.589 31.823 0.103 0.000 0.992 129 V HN 0.451 nan 8.190 nan 0.000 0.428 130 N N 2.480 121.260 118.700 0.133 0.000 2.342 130 N HA 0.373 5.120 4.740 0.012 0.000 0.293 130 N C -0.253 175.431 175.510 0.289 0.000 1.026 130 N CA -0.465 52.611 53.050 0.043 0.000 0.857 130 N CB 1.245 39.461 38.487 -0.452 0.000 1.256 130 N HN 0.739 nan 8.380 nan 0.000 0.484 131 E N 1.135 121.530 120.200 0.325 0.000 2.210 131 E HA -0.255 4.102 4.350 0.012 0.000 0.201 131 E C -0.238 176.642 176.600 0.467 0.000 1.339 131 E CA 0.564 57.255 56.400 0.484 0.000 0.699 131 E CB -1.422 28.745 29.700 0.780 0.000 1.126 131 E HN 0.585 nan 8.360 nan 0.000 0.355 132 A N -0.035 123.011 122.820 0.376 0.000 2.218 132 A HA 0.234 4.561 4.320 0.012 0.000 0.209 132 A C 0.283 177.850 177.584 -0.028 0.000 1.168 132 A CA 0.302 52.466 52.037 0.212 0.000 0.804 132 A CB 0.239 19.316 19.000 0.128 0.000 0.834 132 A HN 0.244 nan 8.150 nan 0.000 0.482 133 F N 0.448 120.494 119.950 0.160 0.000 2.450 133 F HA 0.382 4.912 4.527 0.004 0.000 0.332 133 F C 0.423 176.249 175.800 0.044 0.000 1.093 133 F CA -0.991 57.065 58.000 0.092 0.000 1.003 133 F CB 1.072 40.107 39.000 0.057 0.000 1.151 133 F HN -0.009 nan 8.300 nan 0.000 0.474 134 N N 1.396 120.220 118.700 0.207 0.000 2.408 134 N HA 0.079 4.826 4.740 0.012 0.000 0.260 134 N C 0.971 176.549 175.510 0.113 0.000 1.242 134 N CA -0.225 52.901 53.050 0.127 0.000 0.959 134 N CB 0.732 39.268 38.487 0.081 0.000 1.201 134 N HN 0.558 nan 8.380 nan 0.000 0.511 135 E N 0.455 120.706 120.200 0.084 0.000 2.204 135 E HA -0.170 4.187 4.350 0.012 0.000 0.195 135 E C 0.580 177.110 176.600 -0.116 0.000 0.990 135 E CA 1.063 57.489 56.400 0.044 0.000 0.821 135 E CB -0.212 29.574 29.700 0.143 0.000 0.750 135 E HN 0.611 nan 8.360 nan 0.000 0.477 136 D N -1.066 119.301 120.400 -0.053 0.000 2.349 136 D HA 0.056 4.702 4.640 0.012 0.000 0.224 136 D C 1.309 177.573 176.300 -0.059 0.000 1.029 136 D CA 0.779 54.725 54.000 -0.090 0.000 0.879 136 D CB 0.103 40.879 40.800 -0.039 0.000 0.906 136 D HN 0.174 nan 8.370 nan 0.000 0.528 137 G N 0.005 108.810 108.800 0.009 0.000 2.234 137 G HA2 -0.291 3.676 3.960 0.012 0.000 0.235 137 G HA3 -0.291 3.676 3.960 0.012 0.000 0.235 137 G C 0.502 175.551 174.900 0.248 0.000 0.997 137 G CA 0.336 45.496 45.100 0.099 0.000 0.623 137 G HN 0.830 nan 8.290 nan 0.000 0.514 138 S N 0.433 116.215 115.700 0.137 0.000 2.600 138 S HA 0.681 5.158 4.470 0.012 0.000 0.265 138 S C 0.544 175.188 174.600 0.074 0.000 1.325 138 S CA -0.623 57.633 58.200 0.093 0.000 1.002 138 S CB 1.284 64.509 63.200 0.043 0.000 0.921 138 S HN 0.690 nan 8.310 nan 0.000 0.554 139 L N 1.548 122.755 121.223 -0.027 0.000 2.380 139 L HA 0.349 4.696 4.340 0.012 0.000 0.273 139 L C 1.205 178.057 176.870 -0.030 0.000 1.138 139 L CA -0.508 54.252 54.840 -0.133 0.000 0.832 139 L CB 0.428 42.431 42.059 -0.093 0.000 1.124 139 L HN 0.733 nan 8.230 nan 0.000 0.454 140 R N 2.845 123.329 120.500 -0.026 0.000 2.484 140 R HA -0.007 4.340 4.340 0.012 0.000 0.293 140 R C -0.217 176.074 176.300 -0.015 0.000 1.023 140 R CA -0.082 56.010 56.100 -0.013 0.000 1.037 140 R CB 0.360 30.643 30.300 -0.028 0.000 0.951 140 R HN 0.577 nan 8.270 nan 0.000 0.418 141 Q N 3.238 123.016 119.800 -0.037 0.000 2.815 141 Q HA 0.033 4.380 4.340 0.012 0.000 0.235 141 Q C 0.025 175.970 176.000 -0.092 0.000 1.354 141 Q CA -0.024 55.753 55.803 -0.044 0.000 0.953 141 Q CB 0.525 29.241 28.738 -0.038 0.000 1.613 141 Q HN 0.629 nan 8.270 nan 0.000 0.572 142 T N -3.498 110.996 114.554 -0.100 0.000 2.897 142 T HA 0.190 4.547 4.350 0.012 0.000 0.278 142 T C 1.093 175.659 174.700 -0.222 0.000 0.981 142 T CA -0.788 61.222 62.100 -0.149 0.000 0.973 142 T CB 1.291 70.125 68.868 -0.057 0.000 1.092 142 T HN 0.191 nan 8.240 nan 0.000 0.543 143 V N 0.300 119.999 119.914 -0.359 0.000 2.392 143 V HA -0.085 4.042 4.120 0.012 0.000 0.249 143 V C 2.062 177.854 176.094 -0.504 0.000 1.059 143 V CA 1.861 63.882 62.300 -0.466 0.000 1.051 143 V CB -1.255 30.181 31.823 -0.644 0.000 0.658 143 V HN 0.820 nan 8.190 nan 0.000 0.455 144 F N -0.496 119.221 119.950 -0.387 0.000 2.134 144 F HA -0.098 4.451 4.527 0.036 0.000 0.299 144 F C 2.054 177.513 175.800 -0.568 0.000 1.097 144 F CA 2.003 59.651 58.000 -0.586 0.000 1.264 144 F CB -0.934 37.448 39.000 -1.030 0.000 1.001 144 F HN 0.216 nan 8.300 nan 0.000 0.479 145 L N 0.389 121.427 121.223 -0.307 0.000 2.072 145 L HA -0.121 4.226 4.340 0.012 0.000 0.205 145 L C 2.023 178.894 176.870 0.002 0.000 1.079 145 L CA 1.672 56.508 54.840 -0.008 0.000 0.752 145 L CB -0.870 41.249 42.059 0.100 0.000 0.906 145 L HN -0.022 nan 8.230 nan 0.000 0.436 146 N N -0.818 117.842 118.700 -0.067 0.000 2.188 146 N HA -0.118 4.629 4.740 0.012 0.000 0.184 146 N C 1.742 177.223 175.510 -0.048 0.000 1.018 146 N CA 1.670 54.686 53.050 -0.056 0.000 0.858 146 N CB -0.234 38.198 38.487 -0.091 0.000 0.989 146 N HN 0.296 nan 8.380 nan 0.000 0.426 147 V N 0.621 120.490 119.914 -0.075 0.000 2.575 147 V HA 0.110 4.237 4.120 0.012 0.000 0.242 147 V C 2.046 178.145 176.094 0.008 0.000 1.045 147 V CA 0.721 62.991 62.300 -0.050 0.000 1.065 147 V CB 0.078 31.842 31.823 -0.099 0.000 0.717 147 V HN 0.125 nan 8.190 nan 0.000 0.467 148 I N -0.541 120.054 120.570 0.041 0.000 2.731 148 I HA 0.429 4.606 4.170 0.012 0.000 0.260 148 I C 1.219 177.419 176.117 0.138 0.000 1.138 148 I CA 1.005 62.371 61.300 0.110 0.000 1.461 148 I CB 0.013 38.123 38.000 0.184 0.000 1.128 148 I HN 0.474 nan 8.210 nan 0.000 0.438 149 G N 1.165 110.061 108.800 0.159 0.000 2.592 149 G HA2 -0.175 3.791 3.960 0.012 0.000 0.684 149 G HA3 -0.175 3.791 3.960 0.012 0.000 0.684 149 G C 0.184 175.254 174.900 0.283 0.000 1.291 149 G CA -0.320 44.883 45.100 0.172 0.000 0.891 149 G HN 0.263 nan 8.290 nan 0.000 0.544 150 E N -0.599 119.732 120.200 0.218 0.000 2.273 150 E HA -0.153 4.204 4.350 0.012 0.000 0.198 150 E C 1.649 178.331 176.600 0.137 0.000 1.002 150 E CA 1.265 57.790 56.400 0.208 0.000 0.828 150 E CB 0.018 29.823 29.700 0.175 0.000 0.747 150 E HN 0.487 nan 8.360 nan 0.000 0.491 151 D N 0.041 120.528 120.400 0.145 0.000 2.378 151 D HA -0.143 4.504 4.640 0.012 0.000 0.222 151 D C 1.595 177.934 176.300 0.065 0.000 0.980 151 D CA 0.382 54.436 54.000 0.090 0.000 0.907 151 D CB -0.068 40.791 40.800 0.100 0.000 0.899 151 D HN 0.395 nan 8.370 nan 0.000 0.527 152 Y N -0.583 119.745 120.300 0.046 0.000 2.274 152 Y HA -0.049 4.496 4.550 -0.007 0.000 0.290 152 Y C 1.766 177.643 175.900 -0.038 0.000 1.145 152 Y CA 0.916 59.034 58.100 0.030 0.000 1.203 152 Y CB -0.581 37.930 38.460 0.085 0.000 0.984 152 Y HN 0.012 nan 8.280 nan 0.000 0.533 153 I N 0.908 121.013 120.570 -0.775 0.000 2.193 153 I HA -0.111 4.066 4.170 0.012 0.000 0.240 153 I C -0.494 175.411 176.117 -0.354 0.000 1.084 153 I CA 0.800 61.660 61.300 -0.733 0.000 1.365 153 I CB -1.437 35.920 38.000 -1.072 0.000 1.064 153 I HN 0.148 nan 8.210 nan 0.000 0.410 154 P HA -0.152 nan 4.420 nan 0.000 0.215 154 P C 1.866 179.139 177.300 -0.043 0.000 1.153 154 P CA 1.575 64.555 63.100 -0.199 0.000 0.853 154 P CB 0.008 31.637 31.700 -0.118 0.000 0.788 155 I N -0.783 119.768 120.570 -0.031 0.000 2.226 155 I HA -0.270 3.907 4.170 0.012 0.000 0.245 155 I C 2.307 178.419 176.117 -0.009 0.000 1.100 155 I CA 1.520 62.826 61.300 0.011 0.000 1.374 155 I CB -0.834 37.197 38.000 0.052 0.000 1.057 155 I HN -0.076 nan 8.210 nan 0.000 0.413 156 A N 0.769 123.562 122.820 -0.046 0.000 1.883 156 A HA -0.215 4.112 4.320 0.012 0.000 0.217 156 A C 2.108 179.559 177.584 -0.223 0.000 1.186 156 A CA 1.629 53.580 52.037 -0.143 0.000 0.624 156 A CB -1.011 17.859 19.000 -0.216 0.000 0.822 156 A HN 0.330 nan 8.150 nan 0.000 0.444 157 F N -0.006 119.860 119.950 -0.140 0.000 2.146 157 F HA -0.162 4.395 4.527 0.049 0.000 0.298 157 F C 2.836 178.589 175.800 -0.078 0.000 1.096 157 F CA 1.612 59.544 58.000 -0.112 0.000 1.275 157 F CB -0.170 38.742 39.000 -0.147 0.000 1.008 157 F HN 0.195 nan 8.300 nan 0.000 0.480 158 Q N -0.264 119.591 119.800 0.091 0.000 2.124 158 Q HA -0.136 4.211 4.340 0.012 0.000 0.202 158 Q C 2.235 178.238 176.000 0.004 0.000 0.977 158 Q CA 1.985 57.815 55.803 0.046 0.000 0.850 158 Q CB -1.063 27.694 28.738 0.032 0.000 0.901 158 Q HN 0.356 nan 8.270 nan 0.000 0.429 159 T N 1.361 115.899 114.554 -0.026 0.000 2.777 159 T HA -0.076 4.281 4.350 0.012 0.000 0.266 159 T C 1.912 176.554 174.700 -0.096 0.000 1.040 159 T CA 1.332 63.399 62.100 -0.055 0.000 1.141 159 T CB -0.229 68.602 68.868 -0.061 0.000 0.868 159 T HN 0.401 nan 8.240 nan 0.000 0.444 160 A N 1.899 124.637 122.820 -0.137 0.000 1.877 160 A HA -0.131 4.196 4.320 0.012 0.000 0.216 160 A C 2.259 179.787 177.584 -0.094 0.000 1.186 160 A CA 2.051 53.977 52.037 -0.185 0.000 0.620 160 A CB -0.572 18.277 19.000 -0.252 0.000 0.822 160 A HN 0.347 nan 8.150 nan 0.000 0.443 161 R N 0.186 120.674 120.500 -0.021 0.000 2.091 161 R HA -0.061 4.286 4.340 0.012 0.000 0.238 161 R C 2.102 178.400 176.300 -0.003 0.000 1.136 161 R CA 2.030 58.141 56.100 0.019 0.000 0.959 161 R CB -0.813 29.517 30.300 0.050 0.000 0.856 161 R HN 0.393 nan 8.270 nan 0.000 0.437 162 A N 0.003 122.812 122.820 -0.018 0.000 1.969 162 A HA 0.024 4.351 4.320 0.012 0.000 0.218 162 A C 2.329 179.888 177.584 -0.041 0.000 1.169 162 A CA 1.566 53.589 52.037 -0.023 0.000 0.635 162 A CB -0.867 18.119 19.000 -0.023 0.000 0.810 162 A HN 0.505 nan 8.150 nan 0.000 0.445 163 A N -1.161 121.615 122.820 -0.072 0.000 1.898 163 A HA 0.038 4.365 4.320 0.012 0.000 0.216 163 A C 0.960 178.501 177.584 -0.072 0.000 1.181 163 A CA 1.667 53.644 52.037 -0.100 0.000 0.620 163 A CB -0.042 18.855 19.000 -0.172 0.000 0.819 163 A HN 0.389 nan 8.150 nan 0.000 0.442 164 D N -2.570 117.803 120.400 -0.044 0.000 2.381 164 D HA 0.338 4.985 4.640 0.012 0.000 0.245 164 D C -2.549 173.778 176.300 0.045 0.000 1.297 164 D CA -1.553 52.455 54.000 0.013 0.000 0.931 164 D CB 1.151 41.988 40.800 0.061 0.000 1.334 164 D HN -0.091 nan 8.370 nan 0.000 0.535 165 P HA -0.025 nan 4.420 nan 0.000 0.228 165 P C 0.976 178.315 177.300 0.066 0.000 1.151 165 P CA 0.612 63.740 63.100 0.047 0.000 0.770 165 P CB 0.349 32.067 31.700 0.031 0.000 0.786 166 N N -0.460 118.284 118.700 0.074 0.000 2.354 166 N HA -0.004 4.743 4.740 0.012 0.000 0.179 166 N C 0.886 176.465 175.510 0.114 0.000 1.021 166 N CA 0.405 53.504 53.050 0.082 0.000 0.887 166 N CB -0.252 38.279 38.487 0.074 0.000 0.974 166 N HN 0.093 nan 8.380 nan 0.000 0.437 167 A N 1.551 124.466 122.820 0.158 0.000 2.340 167 A HA 0.278 4.605 4.320 0.012 0.000 0.268 167 A C 0.226 177.945 177.584 0.225 0.000 1.100 167 A CA -0.318 51.850 52.037 0.217 0.000 0.803 167 A CB 0.643 19.871 19.000 0.379 0.000 1.043 167 A HN -0.090 nan 8.150 nan 0.000 0.488 168 K N 2.063 122.616 120.400 0.255 0.000 2.258 168 K HA 0.351 4.678 4.320 0.012 0.000 0.284 168 K C -0.810 176.043 176.600 0.421 0.000 1.051 168 K CA 0.133 56.598 56.287 0.297 0.000 0.923 168 K CB 0.888 33.599 32.500 0.352 0.000 1.046 168 K HN 0.587 nan 8.250 nan 0.000 0.474 169 L N 4.403 125.842 121.223 0.361 0.000 2.265 169 L HA 0.335 4.682 4.340 0.012 0.000 0.288 169 L C -0.364 176.833 176.870 0.546 0.000 1.058 169 L CA -0.790 54.323 54.840 0.454 0.000 0.809 169 L CB 0.019 42.336 42.059 0.430 0.000 1.179 169 L HN 0.379 nan 8.230 nan 0.000 0.429 170 Y N 3.115 123.635 120.300 0.366 0.000 2.487 170 Y HA 0.547 5.102 4.550 0.009 0.000 0.337 170 Y C -0.017 176.147 175.900 0.440 0.000 1.076 170 Y CA -0.830 57.475 58.100 0.342 0.000 1.115 170 Y CB 2.264 40.855 38.460 0.218 0.000 1.235 170 Y HN 0.408 nan 8.280 nan 0.000 0.468 171 I N 2.820 123.708 120.570 0.530 0.000 2.378 171 I HA 0.421 4.598 4.170 0.012 0.000 0.291 171 I C -1.252 175.075 176.117 0.349 0.000 0.992 171 I CA -0.431 61.149 61.300 0.467 0.000 1.154 171 I CB 0.730 38.961 38.000 0.386 0.000 1.315 171 I HN 0.670 nan 8.210 nan 0.000 0.448 172 N N 5.425 124.296 118.700 0.285 0.000 2.314 172 N HA 0.532 5.279 4.740 0.012 0.000 0.304 172 N C -1.647 173.979 175.510 0.193 0.000 1.073 172 N CA -0.284 52.893 53.050 0.212 0.000 0.822 172 N CB 1.368 39.947 38.487 0.153 0.000 1.280 172 N HN 0.607 nan 8.380 nan 0.000 0.489 173 D N -0.075 120.423 120.400 0.163 0.000 2.653 173 D HA 0.196 4.843 4.640 0.012 0.000 0.258 173 D C -1.347 175.052 176.300 0.165 0.000 1.252 173 D CA -0.287 53.816 54.000 0.173 0.000 0.777 173 D CB 0.886 41.770 40.800 0.140 0.000 1.339 173 D HN 0.427 nan 8.370 nan 0.000 0.422 174 Y N -0.309 120.080 120.300 0.148 0.000 2.596 174 Y HA 0.520 5.070 4.550 0.000 0.000 0.326 174 Y C 0.725 176.706 175.900 0.134 0.000 1.167 174 Y CA -0.841 57.338 58.100 0.132 0.000 1.246 174 Y CB 0.370 38.953 38.460 0.204 0.000 1.347 174 Y HN 0.580 nan 8.280 nan 0.000 0.515 175 N N 0.067 118.901 118.700 0.224 0.000 2.754 175 N HA -0.195 4.552 4.740 0.012 0.000 0.248 175 N C -0.888 174.648 175.510 0.043 0.000 1.093 175 N CA 0.675 53.765 53.050 0.067 0.000 0.699 175 N CB -1.022 37.515 38.487 0.083 0.000 1.016 175 N HN 0.628 nan 8.380 nan 0.000 0.552 176 L N -0.425 120.821 121.223 0.038 0.000 3.062 176 L HA 0.204 4.551 4.340 0.012 0.000 0.255 176 L C 0.514 177.391 176.870 0.012 0.000 1.274 176 L CA -0.249 54.611 54.840 0.033 0.000 1.047 176 L CB 0.282 42.345 42.059 0.007 0.000 1.402 176 L HN 0.117 nan 8.230 nan 0.000 0.550 177 D N -0.599 119.793 120.400 -0.013 0.000 2.350 177 D HA 0.024 4.671 4.640 0.012 0.000 0.213 177 D C 0.863 177.145 176.300 -0.030 0.000 1.031 177 D CA 0.478 54.460 54.000 -0.030 0.000 0.861 177 D CB 0.958 41.731 40.800 -0.045 0.000 0.926 177 D HN 0.144 nan 8.370 nan 0.000 0.520 178 S N -0.333 115.358 115.700 -0.016 0.000 2.532 178 S HA 0.523 5.000 4.470 0.012 0.000 0.299 178 S C 0.717 175.349 174.600 0.054 0.000 1.105 178 S CA -0.527 57.679 58.200 0.010 0.000 1.018 178 S CB 1.802 65.001 63.200 -0.002 0.000 1.021 178 S HN 0.018 nan 8.310 nan 0.000 0.483 179 A N 3.276 126.114 122.820 0.031 0.000 2.067 179 A HA 0.027 4.354 4.320 0.012 0.000 0.219 179 A C 1.971 179.577 177.584 0.036 0.000 1.158 179 A CA 1.686 53.738 52.037 0.025 0.000 0.661 179 A CB -0.670 18.334 19.000 0.008 0.000 0.801 179 A HN 1.241 nan 8.150 nan 0.000 0.452 180 S N -2.473 113.262 115.700 0.058 0.000 2.548 180 S HA 0.156 4.633 4.470 0.012 0.000 0.215 180 S C 0.354 175.015 174.600 0.102 0.000 0.976 180 S CA -0.417 57.818 58.200 0.059 0.000 0.908 180 S CB -0.454 62.777 63.200 0.051 0.000 0.781 180 S HN 0.391 nan 8.310 nan 0.000 0.519 181 Y N 3.870 124.157 120.300 -0.022 0.000 2.377 181 Y HA 0.348 4.903 4.550 0.009 0.000 0.330 181 Y C -1.892 173.987 175.900 -0.035 0.000 1.108 181 Y CA -2.256 55.831 58.100 -0.021 0.000 1.308 181 Y CB 0.771 39.221 38.460 -0.017 0.000 1.216 181 Y HN 0.010 nan 8.280 nan 0.000 0.518 182 P HA -0.256 nan 4.420 nan 0.000 0.216 182 P C 1.298 178.411 177.300 -0.312 0.000 1.157 182 P CA 2.337 65.221 63.100 -0.360 0.000 0.880 182 P CB 0.209 31.664 31.700 -0.408 0.000 0.791 183 K N -0.883 119.260 120.400 -0.429 0.000 2.063 183 K HA -0.132 4.195 4.320 0.012 0.000 0.208 183 K C 1.844 178.333 176.600 -0.185 0.000 1.048 183 K CA 2.014 58.170 56.287 -0.217 0.000 0.928 183 K CB -0.569 31.903 32.500 -0.046 0.000 0.713 183 K HN 0.096 nan 8.250 nan 0.000 0.442 184 T N 1.327 115.851 114.554 -0.050 0.000 2.746 184 T HA -0.165 4.192 4.350 0.012 0.000 0.267 184 T C 1.775 176.403 174.700 -0.121 0.000 1.039 184 T CA 1.557 63.622 62.100 -0.057 0.000 1.142 184 T CB -0.186 68.701 68.868 0.031 0.000 0.866 184 T HN 0.415 nan 8.240 nan 0.000 0.444 185 Q N 0.835 120.568 119.800 -0.112 0.000 2.119 185 Q HA 0.111 4.458 4.340 0.012 0.000 0.201 185 Q C 2.721 178.627 176.000 -0.157 0.000 0.972 185 Q CA 1.193 56.928 55.803 -0.114 0.000 0.847 185 Q CB -0.324 28.360 28.738 -0.089 0.000 0.903 185 Q HN 0.553 nan 8.270 nan 0.000 0.433 186 A N 1.347 124.045 122.820 -0.204 0.000 1.873 186 A HA -0.143 4.184 4.320 0.012 0.000 0.215 186 A C 2.063 179.422 177.584 -0.375 0.000 1.186 186 A CA 0.941 52.845 52.037 -0.223 0.000 0.616 186 A CB -0.605 18.298 19.000 -0.162 0.000 0.823 186 A HN 0.409 nan 8.150 nan 0.000 0.442 187 I N -0.387 119.795 120.570 -0.648 0.000 2.286 187 I HA -0.180 3.997 4.170 0.012 0.000 0.248 187 I C 2.147 178.098 176.117 -0.276 0.000 1.115 187 I CA 1.077 61.937 61.300 -0.732 0.000 1.392 187 I CB 0.039 37.598 38.000 -0.735 0.000 1.065 187 I HN 0.161 nan 8.210 nan 0.000 0.418 188 V N 1.506 121.294 119.914 -0.211 0.000 2.261 188 V HA -0.331 3.796 4.120 0.012 0.000 0.246 188 V C 1.989 178.007 176.094 -0.126 0.000 1.047 188 V CA 2.676 64.900 62.300 -0.128 0.000 1.015 188 V CB -1.072 30.689 31.823 -0.103 0.000 0.642 188 V HN 0.523 nan 8.190 nan 0.000 0.446 189 N N -0.369 118.243 118.700 -0.147 0.000 2.084 189 N HA -0.172 4.575 4.740 0.012 0.000 0.190 189 N C 2.023 177.405 175.510 -0.212 0.000 1.030 189 N CA 1.025 53.985 53.050 -0.149 0.000 0.849 189 N CB -0.148 38.258 38.487 -0.135 0.000 1.012 189 N HN 0.301 nan 8.380 nan 0.000 0.423 190 R N 0.853 121.190 120.500 -0.272 0.000 2.081 190 R HA -0.019 4.328 4.340 0.012 0.000 0.235 190 R C 2.234 178.218 176.300 -0.526 0.000 1.131 190 R CA 0.655 56.416 56.100 -0.566 0.000 0.960 190 R CB -1.132 28.828 30.300 -0.566 0.000 0.856 190 R HN 0.176 nan 8.270 nan 0.000 0.436 191 V N 1.550 121.403 119.914 -0.103 0.000 2.427 191 V HA -0.210 3.917 4.120 0.012 0.000 0.248 191 V C 2.540 178.646 176.094 0.020 0.000 1.051 191 V CA 1.635 64.014 62.300 0.132 0.000 1.048 191 V CB -0.450 31.428 31.823 0.092 0.000 0.666 191 V HN 0.310 nan 8.190 nan 0.000 0.456 192 K N -0.253 120.108 120.400 -0.065 0.000 2.026 192 K HA -0.231 4.096 4.320 0.012 0.000 0.208 192 K C 2.279 178.839 176.600 -0.067 0.000 1.048 192 K CA 1.704 57.954 56.287 -0.061 0.000 0.929 192 K CB -0.103 32.351 32.500 -0.077 0.000 0.713 192 K HN 0.520 nan 8.250 nan 0.000 0.439 193 Q N -0.726 118.986 119.800 -0.146 0.000 2.050 193 Q HA -0.176 4.171 4.340 0.012 0.000 0.202 193 Q C 1.996 177.961 176.000 -0.058 0.000 0.980 193 Q CA 1.474 57.181 55.803 -0.160 0.000 0.840 193 Q CB -0.107 28.447 28.738 -0.307 0.000 0.898 193 Q HN 0.455 nan 8.270 nan 0.000 0.424 194 W N 1.032 122.298 121.300 -0.058 0.000 2.358 194 W HA -0.083 4.592 4.660 0.025 0.000 0.303 194 W C 2.107 178.571 176.519 -0.091 0.000 1.208 194 W CA 0.855 58.151 57.345 -0.083 0.000 1.274 194 W CB -0.552 28.831 29.460 -0.130 0.000 1.138 194 W HN 0.207 nan 8.180 nan 0.000 0.515 195 R N 0.040 120.619 120.500 0.132 0.000 2.120 195 R HA -0.071 4.276 4.340 0.012 0.000 0.234 195 R C 2.346 178.664 176.300 0.031 0.000 1.123 195 R CA 1.448 57.572 56.100 0.040 0.000 0.975 195 R CB -0.681 29.621 30.300 0.003 0.000 0.866 195 R HN 0.016 nan 8.270 nan 0.000 0.446 196 A N 0.867 123.703 122.820 0.027 0.000 2.015 196 A HA -0.009 4.318 4.320 0.012 0.000 0.219 196 A C 2.083 179.683 177.584 0.026 0.000 1.163 196 A CA 1.466 53.511 52.037 0.013 0.000 0.646 196 A CB -0.228 18.768 19.000 -0.006 0.000 0.806 196 A HN 0.356 nan 8.150 nan 0.000 0.448 197 A N -1.964 120.887 122.820 0.052 0.000 2.251 197 A HA 0.437 4.764 4.320 0.012 0.000 0.209 197 A C 1.634 179.250 177.584 0.053 0.000 1.187 197 A CA 1.115 53.188 52.037 0.060 0.000 0.823 197 A CB -0.714 18.344 19.000 0.098 0.000 0.846 197 A HN 1.778 nan 8.150 nan 0.000 0.486 198 G N -1.623 107.203 108.800 0.043 0.000 2.176 198 G HA2 -0.184 3.783 3.960 0.012 0.000 0.232 198 G HA3 -0.184 3.783 3.960 0.012 0.000 0.232 198 G C 0.131 175.044 174.900 0.022 0.000 0.986 198 G CA -0.037 45.080 45.100 0.029 0.000 0.643 198 G HN 0.740 nan 8.290 nan 0.000 0.522 199 V N 2.624 122.551 119.914 0.021 0.000 2.521 199 V HA 0.352 4.479 4.120 0.012 0.000 0.286 199 V C -0.940 175.115 176.094 -0.065 0.000 1.034 199 V CA -0.539 61.742 62.300 -0.032 0.000 1.045 199 V CB 1.187 32.949 31.823 -0.103 0.000 0.974 199 V HN 0.261 nan 8.190 nan 0.000 0.480 200 P HA 0.243 nan 4.420 nan 0.000 0.230 200 P C -0.320 176.957 177.300 -0.039 0.000 1.791 200 P CA 0.105 63.208 63.100 0.005 0.000 1.020 200 P CB -0.137 31.611 31.700 0.080 0.000 1.977 201 I N 2.186 122.614 120.570 -0.237 0.000 2.281 201 I HA 0.121 4.298 4.170 0.012 0.000 0.293 201 I C 1.037 177.063 176.117 -0.152 0.000 1.085 201 I CA -0.228 60.852 61.300 -0.366 0.000 1.257 201 I CB 0.859 38.532 38.000 -0.545 0.000 1.430 201 I HN -0.018 nan 8.210 nan 0.000 0.489 202 D N 4.813 125.172 120.400 -0.069 0.000 2.289 202 D HA 0.091 4.738 4.640 0.012 0.000 0.207 202 D C 0.904 177.021 176.300 -0.305 0.000 0.966 202 D CA 0.590 54.525 54.000 -0.108 0.000 0.868 202 D CB 0.743 41.540 40.800 -0.005 0.000 0.943 202 D HN 0.673 nan 8.370 nan 0.000 0.514 203 G N -0.162 108.315 108.800 -0.537 0.000 2.677 203 G HA2 0.565 4.532 3.960 0.012 0.000 0.291 203 G HA3 0.565 4.532 3.960 0.012 0.000 0.291 203 G C -1.484 173.091 174.900 -0.542 0.000 1.435 203 G CA -0.679 43.889 45.100 -0.886 0.000 0.826 203 G HN -0.021 nan 8.290 nan 0.000 0.491 204 I N 0.996 121.422 120.570 -0.241 0.000 2.378 204 I HA 0.504 4.681 4.170 0.012 0.000 0.291 204 I C 0.650 176.908 176.117 0.235 0.000 0.992 204 I CA -0.740 60.583 61.300 0.040 0.000 1.154 204 I CB 2.101 40.111 38.000 0.017 0.000 1.315 204 I HN 0.569 nan 8.210 nan 0.000 0.448 205 G N 3.273 112.292 108.800 0.364 0.000 2.335 205 G HA2 0.374 4.341 3.960 0.012 0.000 0.316 205 G HA3 0.374 4.341 3.960 0.012 0.000 0.316 205 G C -0.713 174.272 174.900 0.141 0.000 1.129 205 G CA -0.264 45.023 45.100 0.311 0.000 0.899 205 G HN 0.479 nan 8.290 nan 0.000 0.448 206 S N 1.866 117.612 115.700 0.076 0.000 2.461 206 S HA 0.183 4.660 4.470 0.012 0.000 0.322 206 S C 1.342 175.918 174.600 -0.040 0.000 1.063 206 S CA -0.578 57.638 58.200 0.026 0.000 1.120 206 S CB 0.924 64.131 63.200 0.013 0.000 0.968 206 S HN 0.671 nan 8.310 nan 0.000 0.467 207 Q N 2.268 122.034 119.800 -0.058 0.000 2.077 207 Q HA -0.099 4.248 4.340 0.012 0.000 0.206 207 Q C 0.177 175.969 176.000 -0.348 0.000 0.989 207 Q CA 1.463 57.121 55.803 -0.241 0.000 0.853 207 Q CB -0.318 28.338 28.738 -0.137 0.000 0.907 207 Q HN 0.921 nan 8.270 nan 0.000 0.418 208 T N 0.522 114.976 114.554 -0.167 0.000 3.967 208 T HA -0.132 4.225 4.350 0.012 0.000 0.366 208 T C -0.802 173.795 174.700 -0.171 0.000 0.759 208 T CA 0.291 62.311 62.100 -0.134 0.000 1.971 208 T CB -1.622 67.173 68.868 -0.122 0.000 1.806 208 T HN 0.368 nan 8.240 nan 0.000 0.825 209 H N 1.228 120.329 119.070 0.052 0.000 2.908 209 H HA 0.444 5.002 4.556 0.004 0.000 0.269 209 H C 0.910 176.259 175.328 0.035 0.000 1.303 209 H CA -0.255 55.842 56.048 0.083 0.000 1.341 209 H CB 0.226 30.084 29.762 0.160 0.000 1.519 209 H HN 0.474 nan 8.280 nan 0.000 0.505 210 L N 1.649 122.918 121.223 0.077 0.000 2.387 210 L HA 0.352 4.699 4.340 0.012 0.000 0.266 210 L C 0.960 177.833 176.870 0.005 0.000 1.059 210 L CA -0.792 54.057 54.840 0.014 0.000 0.801 210 L CB 1.298 43.327 42.059 -0.049 0.000 1.223 210 L HN 0.431 nan 8.230 nan 0.000 0.456 211 S N 0.181 115.873 115.700 -0.012 0.000 2.718 211 S HA 0.735 5.212 4.470 0.012 0.000 0.300 211 S C -0.138 174.450 174.600 -0.020 0.000 1.117 211 S CA -0.813 57.377 58.200 -0.016 0.000 1.002 211 S CB 1.622 64.811 63.200 -0.019 0.000 1.092 211 S HN 0.740 nan 8.310 nan 0.000 0.542 212 A N 0.056 122.868 122.820 -0.013 0.000 2.567 212 A HA 0.479 4.806 4.320 0.012 0.000 0.240 212 A C 1.526 179.103 177.584 -0.012 0.000 1.053 212 A CA 0.320 52.352 52.037 -0.008 0.000 0.755 212 A CB -1.616 17.384 19.000 0.001 0.000 0.978 212 A HN 2.470 nan 8.150 nan 0.000 0.507 213 G N 1.468 110.260 108.800 -0.012 0.000 2.179 213 G HA2 -0.295 3.672 3.960 0.012 0.000 0.260 213 G HA3 -0.295 3.672 3.960 0.012 0.000 0.260 213 G C 0.673 175.560 174.900 -0.020 0.000 0.977 213 G CA 0.741 45.834 45.100 -0.012 0.000 0.641 213 G HN 0.834 nan 8.290 nan 0.000 0.533 214 Q N 0.038 119.820 119.800 -0.031 0.000 2.444 214 Q HA 0.239 4.586 4.340 0.012 0.000 0.206 214 Q C 2.602 178.578 176.000 -0.041 0.000 0.948 214 Q CA 0.586 56.367 55.803 -0.037 0.000 0.946 214 Q CB 0.089 28.801 28.738 -0.043 0.000 1.027 214 Q HN 0.549 nan 8.270 nan 0.000 0.513 215 G N 1.244 110.018 108.800 -0.044 0.000 2.422 215 G HA2 -0.258 3.709 3.960 0.012 0.000 0.218 215 G HA3 -0.258 3.709 3.960 0.012 0.000 0.218 215 G C 1.501 176.386 174.900 -0.025 0.000 1.146 215 G CA 0.816 45.889 45.100 -0.045 0.000 0.769 215 G HN 0.407 nan 8.290 nan 0.000 0.547 216 A N 0.982 123.792 122.820 -0.017 0.000 1.917 216 A HA 0.063 4.390 4.320 0.012 0.000 0.219 216 A C 2.698 180.275 177.584 -0.011 0.000 1.182 216 A CA 2.208 54.239 52.037 -0.010 0.000 0.633 216 A CB -1.101 17.896 19.000 -0.006 0.000 0.819 216 A HN 0.580 nan 8.150 nan 0.000 0.448 217 G N -0.927 107.864 108.800 -0.016 0.000 2.471 217 G HA2 -0.021 3.946 3.960 0.012 0.000 0.219 217 G HA3 -0.021 3.946 3.960 0.012 0.000 0.219 217 G C 1.349 176.240 174.900 -0.015 0.000 1.125 217 G CA 1.041 46.132 45.100 -0.015 0.000 0.775 217 G HN 0.356 nan 8.290 nan 0.000 0.548 218 V N 0.917 120.819 119.914 -0.020 0.000 2.759 218 V HA -0.086 4.041 4.120 0.012 0.000 0.256 218 V C 2.789 178.875 176.094 -0.014 0.000 1.080 218 V CA 0.948 63.236 62.300 -0.020 0.000 1.101 218 V CB -0.313 31.493 31.823 -0.028 0.000 0.698 218 V HN 0.377 nan 8.190 nan 0.000 0.477 219 L N -0.532 120.684 121.223 -0.011 0.000 2.127 219 L HA -0.242 4.105 4.340 0.012 0.000 0.211 219 L C 2.476 179.342 176.870 -0.008 0.000 1.089 219 L CA 1.505 56.340 54.840 -0.008 0.000 0.757 219 L CB -0.329 41.727 42.059 -0.005 0.000 0.899 219 L HN 0.375 nan 8.230 nan 0.000 0.434 220 Q N -1.205 118.590 119.800 -0.007 0.000 2.396 220 Q HA 0.145 4.492 4.340 0.012 0.000 0.220 220 Q C 2.253 178.249 176.000 -0.007 0.000 0.900 220 Q CA 0.930 56.730 55.803 -0.006 0.000 0.925 220 Q CB -0.062 28.674 28.738 -0.003 0.000 1.065 220 Q HN 0.382 nan 8.270 nan 0.000 0.535 221 A N 0.510 123.326 122.820 -0.007 0.000 1.873 221 A HA -0.127 4.200 4.320 0.012 0.000 0.215 221 A C 1.911 179.489 177.584 -0.010 0.000 1.186 221 A CA 1.148 53.181 52.037 -0.006 0.000 0.616 221 A CB -0.659 18.338 19.000 -0.005 0.000 0.823 221 A HN 0.339 nan 8.150 nan 0.000 0.442 222 L N 0.309 121.525 121.223 -0.012 0.000 2.046 222 L HA -0.037 4.310 4.340 0.012 0.000 0.208 222 L C -0.800 176.062 176.870 -0.014 0.000 1.077 222 L CA 2.187 57.019 54.840 -0.012 0.000 0.747 222 L CB -1.164 40.886 42.059 -0.014 0.000 0.896 222 L HN 0.156 nan 8.230 nan 0.000 0.432 223 P HA -0.153 nan 4.420 nan 0.000 0.217 223 P C 1.906 179.195 177.300 -0.018 0.000 1.150 223 P CA 1.004 64.095 63.100 -0.014 0.000 0.832 223 P CB -0.027 31.666 31.700 -0.012 0.000 0.787 224 L N -0.922 120.291 121.223 -0.018 0.000 2.046 224 L HA -0.134 4.213 4.340 0.012 0.000 0.208 224 L C 2.143 178.995 176.870 -0.031 0.000 1.077 224 L CA 1.767 56.593 54.840 -0.024 0.000 0.747 224 L CB -1.267 40.779 42.059 -0.022 0.000 0.896 224 L HN -0.117 nan 8.230 nan 0.000 0.432 225 L N -0.767 120.440 121.223 -0.028 0.000 2.083 225 L HA -0.179 4.168 4.340 0.012 0.000 0.209 225 L C 2.608 179.459 176.870 -0.031 0.000 1.083 225 L CA 1.144 55.964 54.840 -0.032 0.000 0.752 225 L CB -0.930 41.117 42.059 -0.021 0.000 0.899 225 L HN 0.368 nan 8.230 nan 0.000 0.433 226 A N 0.045 122.850 122.820 -0.025 0.000 2.070 226 A HA -0.184 4.143 4.320 0.012 0.000 0.220 226 A C 2.439 180.006 177.584 -0.029 0.000 1.159 226 A CA 1.634 53.656 52.037 -0.025 0.000 0.656 226 A CB -0.559 18.430 19.000 -0.019 0.000 0.800 226 A HN 0.535 nan 8.150 nan 0.000 0.453 227 S N -0.282 115.400 115.700 -0.030 0.000 2.507 227 S HA 0.185 4.662 4.470 0.012 0.000 0.235 227 S C 1.758 176.336 174.600 -0.037 0.000 0.988 227 S CA 0.908 59.089 58.200 -0.031 0.000 0.944 227 S CB -0.415 62.767 63.200 -0.031 0.000 0.762 227 S HN 0.806 nan 8.310 nan 0.000 0.526 228 A N 1.196 123.991 122.820 -0.042 0.000 2.121 228 A HA 0.440 4.767 4.320 0.012 0.000 0.218 228 A C 1.955 179.514 177.584 -0.040 0.000 1.154 228 A CA 0.929 52.938 52.037 -0.046 0.000 0.679 228 A CB -1.269 17.702 19.000 -0.048 0.000 0.795 228 A HN 1.586 nan 8.150 nan 0.000 0.458 229 G N -1.227 107.551 108.800 -0.037 0.000 2.157 229 G HA2 -0.214 3.753 3.960 0.012 0.000 0.239 229 G HA3 -0.214 3.753 3.960 0.012 0.000 0.239 229 G C 0.485 175.361 174.900 -0.040 0.000 0.982 229 G CA 0.775 45.855 45.100 -0.034 0.000 0.650 229 G HN 1.465 nan 8.290 nan 0.000 0.527 230 T N -0.717 113.805 114.554 -0.054 0.000 2.918 230 T HA 0.547 4.904 4.350 0.012 0.000 0.302 230 T C -0.314 174.348 174.700 -0.063 0.000 1.045 230 T CA -0.513 61.543 62.100 -0.074 0.000 1.114 230 T CB 1.961 70.758 68.868 -0.119 0.000 0.965 230 T HN 0.056 nan 8.240 nan 0.000 0.540 231 P HA 0.019 nan 4.420 nan 0.000 0.222 231 P C 0.197 177.478 177.300 -0.030 0.000 1.147 231 P CA 0.991 64.072 63.100 -0.032 0.000 0.790 231 P CB 0.332 32.023 31.700 -0.015 0.000 0.780 232 E N -0.765 119.392 120.200 -0.073 0.000 2.393 232 E HA 0.480 4.837 4.350 0.012 0.000 0.273 232 E C -1.006 175.536 176.600 -0.097 0.000 0.918 232 E CA -1.117 55.253 56.400 -0.050 0.000 0.773 232 E CB 3.099 32.801 29.700 0.004 0.000 1.275 232 E HN -0.197 nan 8.360 nan 0.000 0.451 233 V N -2.154 117.773 119.914 0.022 0.000 3.147 233 V HA 1.014 5.141 4.120 0.012 0.000 0.306 233 V C -1.362 174.842 176.094 0.183 0.000 1.209 233 V CA -0.714 61.629 62.300 0.072 0.000 1.023 233 V CB 1.603 33.441 31.823 0.025 0.000 1.059 233 V HN 0.850 nan 8.190 nan 0.000 0.435 234 A N 3.097 126.058 122.820 0.236 0.000 2.604 234 A HA 0.818 5.145 4.320 0.012 0.000 0.295 234 A C -1.387 176.242 177.584 0.075 0.000 1.067 234 A CA -0.608 51.522 52.037 0.155 0.000 0.683 234 A CB 1.657 20.796 19.000 0.232 0.000 1.281 234 A HN 0.982 nan 8.150 nan 0.000 0.407 235 I N 2.846 123.413 120.570 -0.006 0.000 2.337 235 I HA 0.223 4.400 4.170 0.012 0.000 0.291 235 I C 1.568 177.664 176.117 -0.034 0.000 1.046 235 I CA 0.564 61.839 61.300 -0.041 0.000 1.324 235 I CB 0.374 38.324 38.000 -0.083 0.000 1.409 235 I HN 0.887 nan 8.210 nan 0.000 0.494 236 T N 1.658 116.175 114.554 -0.062 0.000 3.023 236 T HA 0.219 4.576 4.350 0.012 0.000 0.249 236 T C 0.703 175.326 174.700 -0.128 0.000 1.050 236 T CA 0.141 62.191 62.100 -0.083 0.000 1.088 236 T CB 0.198 68.994 68.868 -0.119 0.000 0.946 236 T HN 0.568 nan 8.240 nan 0.000 0.480 237 E N 1.011 121.046 120.200 -0.276 0.000 4.120 237 E HA 0.325 4.682 4.350 0.012 0.000 0.202 237 E C -1.109 175.301 176.600 -0.317 0.000 1.067 237 E CA -0.476 55.682 56.400 -0.403 0.000 1.424 237 E CB 0.758 29.739 29.700 -1.198 0.000 1.164 237 E HN 0.226 nan 8.360 nan 0.000 0.439 238 L N 2.903 124.093 121.223 -0.056 0.000 2.513 238 L HA 0.116 4.463 4.340 0.012 0.000 0.272 238 L C -0.644 176.351 176.870 0.208 0.000 1.187 238 L CA 0.778 55.627 54.840 0.016 0.000 0.895 238 L CB 0.083 42.186 42.059 0.074 0.000 1.147 238 L HN 0.178 nan 8.230 nan 0.000 0.483 239 D N 3.173 123.668 120.400 0.158 0.000 2.706 239 D HA 0.524 5.171 4.640 0.012 0.000 0.225 239 D C -1.498 174.849 176.300 0.078 0.000 1.241 239 D CA -0.566 53.595 54.000 0.269 0.000 0.784 239 D CB 1.380 42.465 40.800 0.475 0.000 1.521 239 D HN 0.259 nan 8.370 nan 0.000 0.461 240 V N 0.122 120.056 119.914 0.034 0.000 2.569 240 V HA 0.777 4.904 4.120 0.012 0.000 0.301 240 V C 0.257 176.382 176.094 0.051 0.000 1.044 240 V CA -1.071 61.202 62.300 -0.044 0.000 0.874 240 V CB 1.465 33.139 31.823 -0.249 0.000 1.002 240 V HN 1.002 nan 8.190 nan 0.000 0.424 241 A N 3.281 126.118 122.820 0.028 0.000 2.548 241 A HA 0.528 4.855 4.320 0.012 0.000 0.247 241 A C 1.558 179.165 177.584 0.038 0.000 1.067 241 A CA 1.044 53.096 52.037 0.025 0.000 0.757 241 A CB -0.468 18.528 19.000 -0.006 0.000 0.996 241 A HN 2.342 nan 8.150 nan 0.000 0.504 242 G N 1.599 110.432 108.800 0.055 0.000 2.268 242 G HA2 0.112 4.079 3.960 0.012 0.000 0.240 242 G HA3 0.112 4.079 3.960 0.012 0.000 0.240 242 G C 1.128 176.090 174.900 0.103 0.000 1.010 242 G CA 1.018 46.154 45.100 0.060 0.000 0.618 242 G HN 2.634 nan 8.290 nan 0.000 0.516 243 A N -0.979 121.938 122.820 0.162 0.000 2.783 243 A HA 0.024 4.351 4.320 0.012 0.000 0.292 243 A C 1.241 178.983 177.584 0.265 0.000 1.495 243 A CA 1.936 54.157 52.037 0.305 0.000 0.787 243 A CB -1.986 17.168 19.000 0.256 0.000 1.017 243 A HN 2.443 nan 8.150 nan 0.000 0.516 244 S N -0.454 115.354 115.700 0.180 0.000 2.537 244 S HA 0.376 4.853 4.470 0.012 0.000 0.286 244 S C -0.474 174.244 174.600 0.197 0.000 1.299 244 S CA -0.461 57.821 58.200 0.137 0.000 1.067 244 S CB 0.591 63.838 63.200 0.078 0.000 0.864 244 S HN 0.311 nan 8.310 nan 0.000 0.494 245 P HA -0.054 nan 4.420 nan 0.000 0.218 245 P C 1.364 178.745 177.300 0.135 0.000 1.148 245 P CA 1.124 64.310 63.100 0.142 0.000 0.822 245 P CB -0.048 31.694 31.700 0.069 0.000 0.784 246 T N -0.772 113.837 114.554 0.092 0.000 2.746 246 T HA -0.150 4.207 4.350 0.012 0.000 0.267 246 T C 1.375 176.111 174.700 0.060 0.000 1.039 246 T CA 1.534 63.672 62.100 0.064 0.000 1.142 246 T CB -0.893 67.999 68.868 0.040 0.000 0.866 246 T HN 0.186 nan 8.240 nan 0.000 0.444 247 D N -0.018 120.413 120.400 0.052 0.000 2.097 247 D HA -0.046 4.601 4.640 0.012 0.000 0.197 247 D C 1.964 178.254 176.300 -0.016 0.000 0.984 247 D CA 1.071 55.063 54.000 -0.012 0.000 0.826 247 D CB -0.308 40.448 40.800 -0.073 0.000 0.973 247 D HN 0.374 nan 8.370 nan 0.000 0.460 248 Y N 1.251 121.583 120.300 0.053 0.000 2.145 248 Y HA -0.183 4.373 4.550 0.010 0.000 0.286 248 Y C 2.589 178.526 175.900 0.061 0.000 1.145 248 Y CA 0.650 58.794 58.100 0.073 0.000 1.148 248 Y CB -0.592 37.921 38.460 0.088 0.000 0.981 248 Y HN -0.191 nan 8.280 nan 0.000 0.507 249 V N 0.347 120.383 119.914 0.205 0.000 2.407 249 V HA -0.301 3.826 4.120 0.012 0.000 0.248 249 V C 2.050 178.192 176.094 0.079 0.000 1.055 249 V CA 1.891 64.264 62.300 0.121 0.000 1.049 249 V CB -0.595 31.275 31.823 0.079 0.000 0.662 249 V HN 0.459 nan 8.190 nan 0.000 0.455 250 N N 0.270 119.004 118.700 0.057 0.000 2.120 250 N HA -0.131 4.616 4.740 0.012 0.000 0.188 250 N C 1.788 177.309 175.510 0.019 0.000 1.024 250 N CA 1.475 54.541 53.050 0.027 0.000 0.852 250 N CB -0.415 38.077 38.487 0.010 0.000 1.003 250 N HN 0.357 nan 8.380 nan 0.000 0.424 251 V N 0.720 120.643 119.914 0.017 0.000 2.343 251 V HA -0.149 3.978 4.120 0.012 0.000 0.247 251 V C 2.433 178.537 176.094 0.016 0.000 1.051 251 V CA 1.054 63.354 62.300 -0.000 0.000 1.036 251 V CB -0.453 31.355 31.823 -0.024 0.000 0.654 251 V HN 0.057 nan 8.190 nan 0.000 0.451 252 V N 0.653 120.605 119.914 0.063 0.000 2.295 252 V HA -0.229 3.898 4.120 0.012 0.000 0.246 252 V C 2.332 178.442 176.094 0.028 0.000 1.049 252 V CA 2.108 64.444 62.300 0.061 0.000 1.024 252 V CB -0.863 31.040 31.823 0.133 0.000 0.648 252 V HN 0.555 nan 8.190 nan 0.000 0.447 253 N N 0.589 119.306 118.700 0.030 0.000 2.223 253 N HA -0.110 4.637 4.740 0.012 0.000 0.185 253 N C 1.865 177.376 175.510 0.002 0.000 1.016 253 N CA 1.571 54.630 53.050 0.015 0.000 0.863 253 N CB -0.529 37.968 38.487 0.016 0.000 0.983 253 N HN 0.499 nan 8.380 nan 0.000 0.429 254 A N 0.280 123.099 122.820 -0.002 0.000 1.902 254 A HA -0.177 4.150 4.320 0.012 0.000 0.217 254 A C 2.683 180.256 177.584 -0.018 0.000 1.181 254 A CA 1.522 53.553 52.037 -0.010 0.000 0.623 254 A CB -1.208 17.784 19.000 -0.014 0.000 0.818 254 A HN 0.483 nan 8.150 nan 0.000 0.443 255 c N -0.610 117.973 118.600 -0.027 0.000 2.446 255 c HA 0.045 4.622 4.570 0.012 0.000 0.277 255 c C 2.623 176.693 174.090 -0.034 0.000 1.275 255 c CA 0.987 57.290 56.329 -0.042 0.000 1.727 255 c CB -1.554 40.910 42.510 -0.078 0.000 2.010 255 c HN 0.590 nan 8.230 nan 0.000 0.486 256 L N 1.016 122.226 121.223 -0.021 0.000 2.083 256 L HA -0.152 4.195 4.340 0.012 0.000 0.209 256 L C 2.193 179.056 176.870 -0.011 0.000 1.083 256 L CA 2.003 56.836 54.840 -0.013 0.000 0.752 256 L CB -0.822 41.237 42.059 -0.001 0.000 0.899 256 L HN 0.526 nan 8.230 nan 0.000 0.433 257 N N -1.111 117.583 118.700 -0.010 0.000 2.457 257 N HA -0.026 4.721 4.740 0.012 0.000 0.180 257 N C -0.009 175.495 175.510 -0.011 0.000 1.050 257 N CA -0.013 53.032 53.050 -0.008 0.000 0.906 257 N CB 0.464 38.947 38.487 -0.007 0.000 0.968 257 N HN 0.030 nan 8.380 nan 0.000 0.445 258 V N 1.758 121.664 119.914 -0.014 0.000 2.333 258 V HA 0.059 4.186 4.120 0.012 0.000 0.274 258 V C 0.938 177.023 176.094 -0.015 0.000 1.028 258 V CA -0.293 61.998 62.300 -0.014 0.000 0.851 258 V CB 1.417 33.231 31.823 -0.016 0.000 1.000 258 V HN 0.051 nan 8.190 nan 0.000 0.456 259 Q N 4.434 124.227 119.800 -0.011 0.000 2.152 259 Q HA -0.205 4.142 4.340 0.012 0.000 0.206 259 Q C 2.069 178.064 176.000 -0.008 0.000 0.985 259 Q CA 2.491 58.288 55.803 -0.009 0.000 0.863 259 Q CB -0.103 28.631 28.738 -0.007 0.000 0.904 259 Q HN 0.924 nan 8.270 nan 0.000 0.422 260 S N -1.833 113.862 115.700 -0.008 0.000 2.603 260 S HA 0.040 4.517 4.470 0.012 0.000 0.220 260 S C 0.799 175.400 174.600 0.002 0.000 0.967 260 S CA 0.059 58.257 58.200 -0.003 0.000 0.920 260 S CB -0.661 62.534 63.200 -0.009 0.000 0.773 260 S HN 0.442 nan 8.310 nan 0.000 0.529 261 c N 3.639 122.233 118.600 -0.010 0.000 2.540 261 c HA 0.481 5.058 4.570 0.012 0.000 0.377 261 c C 1.998 176.060 174.090 -0.047 0.000 1.274 261 c CA -0.271 56.047 56.329 -0.018 0.000 1.718 261 c CB -0.937 41.550 42.510 -0.038 0.000 2.391 261 c HN 0.532 nan 8.230 nan 0.000 0.565 262 V N 5.072 124.965 119.914 -0.036 0.000 2.951 262 V HA 0.507 4.634 4.120 0.012 0.000 0.255 262 V C 1.057 176.926 176.094 -0.375 0.000 1.088 262 V CA 1.297 63.541 62.300 -0.093 0.000 1.109 262 V CB -1.076 30.779 31.823 0.054 0.000 0.724 262 V HN 1.241 nan 8.190 nan 0.000 0.471 263 G N -0.717 107.797 108.800 -0.478 0.000 2.320 263 G HA2 0.552 4.519 3.960 0.012 0.000 0.296 263 G HA3 0.552 4.519 3.960 0.012 0.000 0.296 263 G C -1.835 172.748 174.900 -0.527 0.000 1.306 263 G CA -0.591 44.007 45.100 -0.837 0.000 0.836 263 G HN 0.215 nan 8.290 nan 0.000 0.517 264 I N 0.161 120.410 120.570 -0.535 0.000 2.647 264 I HA 0.557 4.734 4.170 0.012 0.000 0.295 264 I C -0.584 175.440 176.117 -0.155 0.000 1.078 264 I CA -0.732 60.329 61.300 -0.399 0.000 1.048 264 I CB 2.847 40.369 38.000 -0.796 0.000 1.239 264 I HN 0.382 nan 8.210 nan 0.000 0.421 265 T N 4.565 119.131 114.554 0.019 0.000 2.840 265 T HA 0.439 4.796 4.350 0.012 0.000 0.287 265 T C -0.395 174.415 174.700 0.184 0.000 0.991 265 T CA -0.435 61.758 62.100 0.155 0.000 0.964 265 T CB 1.844 70.805 68.868 0.155 0.000 0.954 265 T HN 0.143 nan 8.240 nan 0.000 0.438 266 V N 3.378 123.455 119.914 0.272 0.000 2.509 266 V HA 0.268 4.395 4.120 0.012 0.000 0.284 266 V C 0.117 176.390 176.094 0.298 0.000 1.047 266 V CA -0.835 61.670 62.300 0.342 0.000 0.952 266 V CB 1.539 33.639 31.823 0.463 0.000 0.988 266 V HN 0.906 nan 8.190 nan 0.000 0.469 267 W N 5.807 127.161 121.300 0.089 0.000 1.303 267 W HA 0.472 5.121 4.660 -0.019 0.000 0.478 267 W C 0.609 177.166 176.519 0.064 0.000 0.604 267 W CA 0.639 58.010 57.345 0.044 0.000 2.319 267 W CB 0.092 29.622 29.460 0.116 0.000 1.443 267 W HN 0.880 nan 8.180 nan 0.000 0.249 268 G N -0.122 108.598 108.800 -0.134 0.000 2.355 268 G HA2 -0.104 3.863 3.960 0.012 0.000 0.619 268 G HA3 -0.104 3.863 3.960 0.012 0.000 0.619 268 G C -0.695 174.156 174.900 -0.080 0.000 1.337 268 G CA -0.602 44.403 45.100 -0.158 0.000 0.993 268 G HN 0.028 nan 8.290 nan 0.000 0.599 269 V N 0.504 120.364 119.914 -0.090 0.000 2.635 269 V HA 0.651 4.778 4.120 0.012 0.000 0.233 269 V C 1.761 177.886 176.094 0.051 0.000 1.097 269 V CA 1.914 64.177 62.300 -0.061 0.000 1.134 269 V CB -0.301 31.429 31.823 -0.154 0.000 0.841 269 V HN 1.902 nan 8.190 nan 0.000 0.496 270 A N 0.057 122.841 122.820 -0.061 0.000 2.305 270 A HA 0.386 4.713 4.320 0.012 0.000 0.322 270 A C 0.782 178.322 177.584 -0.074 0.000 1.187 270 A CA -0.327 51.628 52.037 -0.137 0.000 0.825 270 A CB 0.492 19.141 19.000 -0.585 0.000 1.164 270 A HN 0.405 nan 8.150 nan 0.000 0.498 271 D N 2.549 122.931 120.400 -0.030 0.000 2.154 271 D HA -0.173 4.474 4.640 0.012 0.000 0.190 271 D C -0.628 175.665 176.300 -0.012 0.000 1.003 271 D CA 2.433 56.437 54.000 0.006 0.000 0.849 271 D CB -1.162 39.642 40.800 0.006 0.000 0.942 271 D HN 0.505 nan 8.370 nan 0.000 0.446 272 P HA -0.100 nan 4.420 nan 0.000 0.223 272 P C 0.385 177.674 177.300 -0.019 0.000 1.144 272 P CA 1.202 64.277 63.100 -0.042 0.000 0.783 272 P CB 0.073 31.732 31.700 -0.068 0.000 0.771 273 D N -0.752 119.632 120.400 -0.027 0.000 2.349 273 D HA 0.030 4.676 4.640 0.012 0.000 0.214 273 D C 0.783 177.113 176.300 0.051 0.000 1.063 273 D CA 0.286 54.284 54.000 -0.002 0.000 0.847 273 D CB 0.123 40.903 40.800 -0.033 0.000 0.933 273 D HN 0.129 nan 8.370 nan 0.000 0.513 274 S N 0.958 116.714 115.700 0.093 0.000 2.580 274 S HA 0.054 4.531 4.470 0.012 0.000 0.274 274 S C 1.309 176.074 174.600 0.275 0.000 1.329 274 S CA -0.831 57.498 58.200 0.215 0.000 1.036 274 S CB 0.637 63.962 63.200 0.209 0.000 0.919 274 S HN 0.352 nan 8.310 nan 0.000 0.515 275 W N 5.122 126.483 121.300 0.102 0.000 2.699 275 W HA 0.188 4.871 4.660 0.040 0.000 0.249 275 W C 0.225 176.781 176.519 0.060 0.000 1.280 275 W CA 0.014 57.414 57.345 0.092 0.000 1.345 275 W CB -0.695 28.858 29.460 0.154 0.000 1.128 275 W HN 0.550 nan 8.180 nan 0.000 0.642 276 R N 0.612 120.982 120.500 -0.217 0.000 2.748 276 R HA 0.327 4.674 4.340 0.012 0.000 0.395 276 R C 1.676 177.917 176.300 -0.098 0.000 1.128 276 R CA 0.398 56.292 56.100 -0.343 0.000 1.042 276 R CB -0.213 29.795 30.300 -0.487 0.000 1.392 276 R HN 0.133 nan 8.270 nan 0.000 0.582 277 A N 1.210 124.018 122.820 -0.020 0.000 1.997 277 A HA -0.250 4.077 4.320 0.012 0.000 0.221 277 A C 2.085 179.661 177.584 -0.013 0.000 1.172 277 A CA 2.359 54.400 52.037 0.006 0.000 0.645 277 A CB -0.308 18.700 19.000 0.014 0.000 0.813 277 A HN 0.432 nan 8.150 nan 0.000 0.454 278 S N -0.710 114.968 115.700 -0.038 0.000 2.500 278 S HA -0.092 4.385 4.470 0.012 0.000 0.239 278 S C 1.339 175.921 174.600 -0.030 0.000 0.989 278 S CA 1.651 59.830 58.200 -0.035 0.000 0.951 278 S CB -0.957 62.214 63.200 -0.049 0.000 0.759 278 S HN 0.903 nan 8.310 nan 0.000 0.523 279 T N -1.457 113.079 114.554 -0.030 0.000 3.129 279 T HA 0.215 4.572 4.350 0.012 0.000 0.267 279 T C 0.582 175.297 174.700 0.024 0.000 1.018 279 T CA 0.302 62.394 62.100 -0.012 0.000 0.903 279 T CB -0.797 68.052 68.868 -0.031 0.000 1.067 279 T HN 0.741 nan 8.240 nan 0.000 0.549 280 T N 1.349 115.921 114.554 0.029 0.000 3.213 280 T HA -0.116 4.241 4.350 0.012 0.000 0.427 280 T C -1.115 173.643 174.700 0.097 0.000 0.772 280 T CA 0.705 62.836 62.100 0.052 0.000 2.150 280 T CB -1.604 67.286 68.868 0.038 0.000 1.655 280 T HN 0.428 nan 8.240 nan 0.000 0.584 281 P HA 0.312 nan 4.420 nan 0.000 0.255 281 P C 0.672 178.167 177.300 0.325 0.000 1.248 281 P CA -0.245 62.979 63.100 0.206 0.000 0.807 281 P CB 0.406 32.212 31.700 0.177 0.000 1.150 282 L N -0.808 120.573 121.223 0.263 0.000 2.492 282 L HA 0.353 4.700 4.340 0.012 0.000 0.263 282 L C 1.986 178.961 176.870 0.175 0.000 1.062 282 L CA -1.058 53.955 54.840 0.287 0.000 0.817 282 L CB 0.567 42.768 42.059 0.238 0.000 1.441 282 L HN -0.266 nan 8.230 nan 0.000 0.493 283 L N -0.386 120.934 121.223 0.162 0.000 2.509 283 L HA 0.169 4.516 4.340 0.012 0.000 0.222 283 L C -0.515 176.243 176.870 -0.186 0.000 1.123 283 L CA 0.407 55.236 54.840 -0.017 0.000 0.856 283 L CB 0.042 42.154 42.059 0.089 0.000 0.985 283 L HN 0.244 nan 8.230 nan 0.000 0.456 284 F N -0.162 119.795 119.950 0.012 0.000 2.551 284 F HA 0.282 4.815 4.527 0.011 0.000 0.316 284 F C 0.249 175.997 175.800 -0.087 0.000 1.089 284 F CA -1.787 56.186 58.000 -0.046 0.000 0.915 284 F CB 1.239 40.215 39.000 -0.040 0.000 1.186 284 F HN -0.087 nan 8.300 nan 0.000 0.456 285 D N 0.353 120.782 120.400 0.048 0.000 2.478 285 D HA 0.287 4.934 4.640 0.012 0.000 0.269 285 D C 1.454 177.671 176.300 -0.137 0.000 1.232 285 D CA -0.461 53.523 54.000 -0.027 0.000 1.059 285 D CB 0.215 41.004 40.800 -0.018 0.000 1.104 285 D HN 0.597 nan 8.370 nan 0.000 0.566 286 G N -1.171 107.548 108.800 -0.135 0.000 2.501 286 G HA2 -0.283 3.684 3.960 0.012 0.000 0.220 286 G HA3 -0.283 3.684 3.960 0.012 0.000 0.220 286 G C 0.941 175.731 174.900 -0.184 0.000 1.114 286 G CA 0.333 45.309 45.100 -0.206 0.000 0.757 286 G HN 0.644 nan 8.290 nan 0.000 0.559 287 N N -0.532 118.140 118.700 -0.047 0.000 2.322 287 N HA 0.184 4.931 4.740 0.012 0.000 0.194 287 N C -0.132 175.540 175.510 0.270 0.000 1.126 287 N CA -0.404 52.712 53.050 0.110 0.000 0.845 287 N CB 0.054 38.592 38.487 0.085 0.000 0.976 287 N HN 0.194 nan 8.380 nan 0.000 0.475 288 F N -0.275 119.724 119.950 0.081 0.000 3.057 288 F HA -0.259 4.274 4.527 0.010 0.000 0.287 288 F C -0.175 175.763 175.800 0.230 0.000 0.834 288 F CA 0.180 58.250 58.000 0.116 0.000 1.147 288 F CB -1.905 37.104 39.000 0.015 0.000 1.245 288 F HN 0.174 nan 8.300 nan 0.000 0.509 289 N N 0.870 119.738 118.700 0.279 0.000 2.456 289 N HA 0.386 5.133 4.740 0.012 0.000 0.296 289 N C -2.511 172.993 175.510 -0.012 0.000 1.102 289 N CA -1.693 51.456 53.050 0.165 0.000 0.924 289 N CB 1.135 39.661 38.487 0.065 0.000 1.186 289 N HN -0.202 nan 8.380 nan 0.000 0.492 290 P HA 0.074 nan 4.420 nan 0.000 0.268 290 P C -0.226 176.863 177.300 -0.352 0.000 1.204 290 P CA 0.312 62.967 63.100 -0.742 0.000 0.768 290 P CB 0.784 32.085 31.700 -0.666 0.000 0.842 291 K N 4.750 124.949 120.400 -0.334 0.000 2.109 291 K HA 0.272 4.599 4.320 0.012 0.000 0.243 291 K C -1.605 174.936 176.600 -0.097 0.000 1.006 291 K CA -1.732 54.464 56.287 -0.151 0.000 0.917 291 K CB -0.209 32.223 32.500 -0.112 0.000 1.081 291 K HN 0.179 nan 8.250 nan 0.000 0.468 292 P HA -0.249 nan 4.420 nan 0.000 0.216 292 P C 0.687 177.964 177.300 -0.039 0.000 1.150 292 P CA 1.458 64.539 63.100 -0.031 0.000 0.843 292 P CB 0.119 31.813 31.700 -0.009 0.000 0.787 293 A N -1.771 121.013 122.820 -0.060 0.000 1.933 293 A HA -0.226 4.101 4.320 0.012 0.000 0.218 293 A C 2.242 179.711 177.584 -0.193 0.000 1.175 293 A CA 1.359 53.331 52.037 -0.110 0.000 0.628 293 A CB -1.798 17.081 19.000 -0.200 0.000 0.814 293 A HN 0.177 nan 8.150 nan 0.000 0.444 294 Y N 1.471 121.581 120.300 -0.316 0.000 2.163 294 Y HA -0.200 4.356 4.550 0.010 0.000 0.288 294 Y C 2.189 177.949 175.900 -0.234 0.000 1.136 294 Y CA 2.079 59.976 58.100 -0.339 0.000 1.147 294 Y CB -0.159 37.998 38.460 -0.505 0.000 0.987 294 Y HN 0.338 nan 8.280 nan 0.000 0.509 295 N N 0.460 119.151 118.700 -0.015 0.000 2.166 295 N HA -0.163 4.584 4.740 0.012 0.000 0.186 295 N C 1.938 177.392 175.510 -0.094 0.000 1.019 295 N CA 1.312 54.342 53.050 -0.033 0.000 0.856 295 N CB -0.686 37.800 38.487 -0.001 0.000 0.993 295 N HN 0.510 nan 8.380 nan 0.000 0.426 296 A N 1.331 124.100 122.820 -0.084 0.000 1.930 296 A HA -0.033 4.294 4.320 0.012 0.000 0.217 296 A C 2.322 179.859 177.584 -0.078 0.000 1.175 296 A CA 0.764 52.767 52.037 -0.055 0.000 0.627 296 A CB -0.548 18.444 19.000 -0.014 0.000 0.815 296 A HN 0.182 nan 8.150 nan 0.000 0.443 297 I N -0.590 119.892 120.570 -0.146 0.000 2.202 297 I HA -0.204 3.973 4.170 0.012 0.000 0.242 297 I C 2.365 178.366 176.117 -0.193 0.000 1.091 297 I CA 1.048 62.261 61.300 -0.146 0.000 1.368 297 I CB -0.417 37.442 38.000 -0.236 0.000 1.058 297 I HN 0.144 nan 8.210 nan 0.000 0.410 298 V N 0.573 120.303 119.914 -0.307 0.000 2.255 298 V HA -0.325 3.802 4.120 0.012 0.000 0.247 298 V C 2.556 178.581 176.094 -0.116 0.000 1.051 298 V CA 1.972 64.129 62.300 -0.238 0.000 1.018 298 V CB -0.741 30.950 31.823 -0.220 0.000 0.641 298 V HN 0.514 nan 8.190 nan 0.000 0.445 299 Q N -0.216 119.531 119.800 -0.088 0.000 2.135 299 Q HA -0.269 4.078 4.340 0.012 0.000 0.204 299 Q C 2.007 177.987 176.000 -0.034 0.000 0.981 299 Q CA 2.339 58.113 55.803 -0.048 0.000 0.856 299 Q CB -0.380 28.338 28.738 -0.035 0.000 0.902 299 Q HN 0.758 nan 8.270 nan 0.000 0.425 300 D N -0.330 120.050 120.400 -0.034 0.000 2.117 300 D HA -0.090 4.557 4.640 0.012 0.000 0.198 300 D C 2.063 178.357 176.300 -0.010 0.000 0.982 300 D CA 0.863 54.856 54.000 -0.012 0.000 0.828 300 D CB -0.124 40.678 40.800 0.004 0.000 0.967 300 D HN 0.267 nan 8.370 nan 0.000 0.464 301 L N -0.032 121.179 121.223 -0.021 0.000 2.217 301 L HA -0.008 4.339 4.340 0.012 0.000 0.211 301 L C 1.279 178.139 176.870 -0.016 0.000 1.107 301 L CA 0.455 55.288 54.840 -0.012 0.000 0.783 301 L CB -0.379 41.670 42.059 -0.018 0.000 0.919 301 L HN 0.087 nan 8.230 nan 0.000 0.442 302 Q N 0.044 119.829 119.800 -0.025 0.000 2.492 302 Q HA 0.410 4.756 4.340 0.012 0.000 0.238 302 Q C 0.089 176.083 176.000 -0.011 0.000 1.045 302 Q CA 0.558 56.349 55.803 -0.020 0.000 0.934 302 Q CB 0.467 29.192 28.738 -0.023 0.000 1.276 302 Q HN 0.333 nan 8.270 nan 0.000 0.521 303 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 303 Q HA 0.000 4.347 4.340 0.012 0.000 0.214 303 Q CA 0.000 nan 55.803 nan 0.000 1.022 303 Q CB 0.000 nan 28.738 nan 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481