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 3d8u_1_B DATA FIRST_RESID 71 DATA SEQUENCE YSIALIIPSL FEKACAHFLP SFQQALNKAG YQLLLGYSDY SIEQEEKLLS DATA SEQUENCE TFLESRPAGV VLFGSEHSQR THQLLEASNT PVLEIAELSS KASYLNIGVD DATA SEQUENCE HFEVGKACTR HLIEQGFKNV GFIGARGNHS TLQRQLHGWQ SAXIENYLTP DATA SEQUENCE DHFLTTHEAP SSQLGAEGLA KLLLRDSSLN ALVCSHEEIA IGALFECHRR DATA SEQUENCE VLKVPTDIAI ICLEGSSXGE HAYPSLTSAE FDYERXGTKA AEKLLHAIKX DATA SEQUENCE EPEEXPTSXG FKLKRRASTA IN 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 71 Y HA 0.000 nan 4.550 nan 0.000 0.201 71 Y C 0.000 175.985 175.900 0.142 0.000 1.272 71 Y CA 0.000 58.152 58.100 0.087 0.000 1.940 71 Y CB 0.000 38.528 38.460 0.112 0.000 1.050 72 S N 3.797 119.586 115.700 0.148 0.000 2.599 72 S HA 0.901 5.371 4.470 -0.000 0.000 0.294 72 S C -0.969 173.718 174.600 0.144 0.000 1.094 72 S CA -0.743 57.565 58.200 0.180 0.000 0.931 72 S CB 2.418 65.693 63.200 0.124 0.000 1.093 72 S HN 1.906 nan 8.310 nan 0.000 0.488 73 I N 1.495 122.140 120.570 0.124 0.000 2.404 73 I HA 0.704 4.874 4.170 -0.000 0.000 0.293 73 I C -0.460 175.667 176.117 0.016 0.000 0.992 73 I CA -0.710 60.612 61.300 0.037 0.000 1.149 73 I CB 1.009 38.977 38.000 -0.054 0.000 1.315 73 I HN 1.041 nan 8.210 nan 0.000 0.446 74 A N 7.515 130.304 122.820 -0.052 0.000 2.340 74 A HA 0.817 5.137 4.320 -0.000 0.000 0.331 74 A C -1.510 175.971 177.584 -0.171 0.000 1.140 74 A CA -0.630 51.281 52.037 -0.210 0.000 0.801 74 A CB 1.636 20.373 19.000 -0.438 0.000 1.234 74 A HN 0.732 nan 8.150 nan 0.000 0.469 75 L N 1.995 123.085 121.223 -0.222 0.000 2.505 75 L HA 0.653 4.993 4.340 -0.000 0.000 0.266 75 L C -1.707 175.090 176.870 -0.122 0.000 0.954 75 L CA -0.112 54.676 54.840 -0.085 0.000 0.852 75 L CB 1.495 43.608 42.059 0.090 0.000 1.282 75 L HN 0.587 nan 8.230 nan 0.000 0.403 76 I N 6.302 126.829 120.570 -0.072 0.000 2.330 76 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 76 I C -0.288 175.795 176.117 -0.056 0.000 1.025 76 I CA -0.690 60.584 61.300 -0.043 0.000 1.197 76 I CB 1.203 39.196 38.000 -0.012 0.000 1.358 76 I HN 0.430 nan 8.210 nan 0.000 0.467 77 I N 9.721 130.206 120.570 -0.142 0.000 2.634 77 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 77 I C -1.099 174.763 176.117 -0.425 0.000 1.124 77 I CA -2.154 58.916 61.300 -0.383 0.000 1.417 77 I CB 0.776 38.627 38.000 -0.248 0.000 1.396 77 I HN 0.382 nan 8.210 nan 0.000 0.571 78 P HA 0.044 nan 4.420 nan 0.000 0.218 78 P C 0.128 177.225 177.300 -0.338 0.000 1.151 78 P CA 0.484 63.408 63.100 -0.292 0.000 0.850 78 P CB 0.801 32.375 31.700 -0.210 0.000 0.801 79 S N -1.997 113.493 115.700 -0.350 0.000 2.564 79 S HA 0.541 5.011 4.470 -0.000 0.000 0.274 79 S C 1.001 175.543 174.600 -0.095 0.000 1.124 79 S CA -0.361 57.657 58.200 -0.304 0.000 0.869 79 S CB 1.311 64.343 63.200 -0.280 0.000 1.105 79 S HN -0.035 nan 8.310 nan 0.000 0.472 80 L N 0.430 121.768 121.223 0.193 0.000 2.375 80 L HA 0.474 4.814 4.340 -0.000 0.000 0.215 80 L C 1.945 178.838 176.870 0.038 0.000 1.108 80 L CA 1.907 56.849 54.840 0.169 0.000 0.830 80 L CB -1.903 40.265 42.059 0.182 0.000 0.959 80 L HN 0.937 nan 8.230 nan 0.000 0.457 81 F N -0.597 119.356 119.950 0.006 0.000 2.773 81 F HA 0.587 5.114 4.527 -0.000 0.000 0.304 81 F C 0.975 176.774 175.800 -0.002 0.000 1.129 81 F CA 0.582 58.576 58.000 -0.010 0.000 1.378 81 F CB -0.118 38.859 39.000 -0.038 0.000 1.095 81 F HN 0.440 nan 8.300 nan 0.000 0.565 82 E N 0.438 120.624 120.200 -0.023 0.000 2.129 82 E HA 0.432 4.781 4.350 -0.000 0.000 0.268 82 E C 1.054 177.659 176.600 0.008 0.000 0.900 82 E CA -0.509 55.883 56.400 -0.014 0.000 0.755 82 E CB 1.460 31.125 29.700 -0.059 0.000 1.117 82 E HN 0.219 nan 8.360 nan 0.000 0.410 83 K N 2.874 123.337 120.400 0.106 0.000 2.108 83 K HA -0.325 3.994 4.320 -0.000 0.000 0.219 83 K C 1.677 178.338 176.600 0.102 0.000 1.054 83 K CA 2.379 58.840 56.287 0.290 0.000 0.945 83 K CB -0.608 32.058 32.500 0.275 0.000 0.728 83 K HN 0.593 nan 8.250 nan 0.000 0.462 84 A N 0.163 122.724 122.820 -0.432 0.000 1.903 84 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 84 A C 2.482 179.887 177.584 -0.299 0.000 1.191 84 A CA 2.222 53.657 52.037 -1.004 0.000 0.638 84 A CB -1.194 17.352 19.000 -0.758 0.000 0.823 84 A HN 0.527 nan 8.150 nan 0.000 0.451 85 C N -1.536 117.665 119.300 -0.164 0.000 2.522 85 C HA 0.341 4.801 4.460 -0.000 0.000 0.280 85 C C 3.242 178.288 174.990 0.094 0.000 1.303 85 C CA 0.078 59.052 59.018 -0.074 0.000 1.709 85 C CB -1.321 26.221 27.740 -0.329 0.000 2.071 85 C HN 0.732 nan 8.230 nan 0.000 0.492 86 A N 1.214 124.065 122.820 0.051 0.000 1.903 86 A HA -0.286 4.033 4.320 -0.000 0.000 0.219 86 A C 1.745 179.326 177.584 -0.006 0.000 1.191 86 A CA 2.532 54.573 52.037 0.007 0.000 0.638 86 A CB -1.006 17.971 19.000 -0.039 0.000 0.823 86 A HN 0.791 nan 8.150 nan 0.000 0.451 87 H N -3.086 116.096 119.070 0.187 0.000 2.525 87 H HA 0.174 4.730 4.556 -0.000 0.000 0.275 87 H C 1.582 177.085 175.328 0.292 0.000 0.984 87 H CA 0.927 57.126 56.048 0.250 0.000 1.264 87 H CB -0.186 29.785 29.762 0.347 0.000 1.432 87 H HN 0.594 nan 8.280 nan 0.000 0.549 88 F N 0.893 120.992 119.950 0.248 0.000 2.060 88 F HA -0.157 4.370 4.527 -0.000 0.000 0.295 88 F C 2.017 177.937 175.800 0.199 0.000 1.120 88 F CA 0.912 59.041 58.000 0.215 0.000 1.205 88 F CB -0.389 38.704 39.000 0.155 0.000 0.986 88 F HN 0.044 nan 8.300 nan 0.000 0.470 89 L N 0.997 122.410 121.223 0.316 0.000 2.034 89 L HA -0.213 4.126 4.340 -0.000 0.000 0.217 89 L C -0.422 176.511 176.870 0.105 0.000 1.077 89 L CA 2.640 57.604 54.840 0.207 0.000 0.769 89 L CB -2.549 39.635 42.059 0.209 0.000 0.890 89 L HN 0.193 nan 8.230 nan 0.000 0.435 90 P HA -0.041 nan 4.420 nan 0.000 0.227 90 P C 1.613 178.927 177.300 0.024 0.000 1.161 90 P CA 1.113 64.243 63.100 0.050 0.000 0.788 90 P CB 0.021 31.747 31.700 0.043 0.000 0.822 91 S N -2.248 113.456 115.700 0.008 0.000 2.503 91 S HA 0.040 4.510 4.470 -0.000 0.000 0.217 91 S C 1.640 176.202 174.600 -0.063 0.000 0.999 91 S CA -0.225 57.965 58.200 -0.017 0.000 0.914 91 S CB -1.306 61.899 63.200 0.008 0.000 0.782 91 S HN -0.037 nan 8.310 nan 0.000 0.520 92 F N 2.240 122.010 119.950 -0.300 0.000 2.367 92 F HA 0.208 4.735 4.527 -0.000 0.000 0.298 92 F C 2.382 178.092 175.800 -0.150 0.000 1.094 92 F CA 1.091 58.883 58.000 -0.347 0.000 1.409 92 F CB -0.223 38.364 39.000 -0.689 0.000 1.064 92 F HN 0.283 nan 8.300 nan 0.000 0.528 93 Q N 0.371 120.153 119.800 -0.031 0.000 2.020 93 Q HA -0.170 4.170 4.340 -0.000 0.000 0.198 93 Q C 2.207 178.152 176.000 -0.092 0.000 0.974 93 Q CA 1.876 57.648 55.803 -0.051 0.000 0.829 93 Q CB -0.293 28.463 28.738 0.029 0.000 0.894 93 Q HN 0.498 nan 8.270 nan 0.000 0.433 94 Q N -0.159 119.604 119.800 -0.062 0.000 2.014 94 Q HA -0.230 4.110 4.340 -0.000 0.000 0.207 94 Q C 2.127 178.082 176.000 -0.076 0.000 0.993 94 Q CA 1.857 57.630 55.803 -0.050 0.000 0.850 94 Q CB -0.464 28.257 28.738 -0.029 0.000 0.916 94 Q HN 0.527 nan 8.270 nan 0.000 0.417 95 A N 0.692 123.446 122.820 -0.110 0.000 1.865 95 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 95 A C 2.041 179.542 177.584 -0.139 0.000 1.191 95 A CA 1.439 53.406 52.037 -0.117 0.000 0.623 95 A CB -0.843 18.075 19.000 -0.136 0.000 0.826 95 A HN 0.350 nan 8.150 nan 0.000 0.444 96 L N 0.574 121.648 121.223 -0.250 0.000 2.079 96 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 96 L C 1.854 178.706 176.870 -0.030 0.000 1.081 96 L CA 2.126 56.835 54.840 -0.217 0.000 0.752 96 L CB -1.259 40.552 42.059 -0.414 0.000 0.896 96 L HN 0.524 nan 8.230 nan 0.000 0.433 97 N N -1.385 117.287 118.700 -0.047 0.000 2.300 97 N HA -0.134 4.606 4.740 -0.000 0.000 0.179 97 N C 1.579 177.085 175.510 -0.006 0.000 1.016 97 N CA 0.507 53.551 53.050 -0.010 0.000 0.876 97 N CB 0.103 38.579 38.487 -0.019 0.000 0.979 97 N HN 0.325 nan 8.380 nan 0.000 0.432 98 K N 0.623 121.015 120.400 -0.013 0.000 2.211 98 K HA 0.012 4.331 4.320 -0.000 0.000 0.203 98 K C 1.799 178.403 176.600 0.007 0.000 1.050 98 K CA 0.882 57.164 56.287 -0.008 0.000 0.945 98 K CB 0.084 32.576 32.500 -0.013 0.000 0.732 98 K HN 0.125 nan 8.250 nan 0.000 0.451 99 A N 0.338 123.181 122.820 0.038 0.000 2.119 99 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 99 A C 1.236 178.861 177.584 0.068 0.000 1.152 99 A CA 0.946 53.043 52.037 0.099 0.000 0.708 99 A CB -0.164 18.944 19.000 0.180 0.000 0.805 99 A HN 0.371 nan 8.150 nan 0.000 0.460 100 G N -2.029 106.787 108.800 0.026 0.000 2.270 100 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.224 100 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.224 100 G C -0.443 174.303 174.900 -0.258 0.000 1.079 100 G CA -0.054 44.978 45.100 -0.114 0.000 0.807 100 G HN 0.409 nan 8.290 nan 0.000 0.492 101 Y N -0.369 119.899 120.300 -0.054 0.000 2.350 101 Y HA 0.669 5.218 4.550 -0.000 0.000 0.338 101 Y C 0.620 176.495 175.900 -0.042 0.000 0.961 101 Y CA 0.059 58.130 58.100 -0.047 0.000 1.100 101 Y CB 1.596 40.016 38.460 -0.066 0.000 1.179 101 Y HN 0.604 nan 8.280 nan 0.000 0.454 102 Q N 2.793 122.656 119.800 0.105 0.000 2.373 102 Q HA 0.504 4.843 4.340 -0.000 0.000 0.255 102 Q C -1.159 174.900 176.000 0.099 0.000 0.980 102 Q CA -0.501 55.349 55.803 0.078 0.000 0.882 102 Q CB 1.050 29.823 28.738 0.058 0.000 1.249 102 Q HN 0.795 nan 8.270 nan 0.000 0.438 103 L N 1.648 122.921 121.223 0.083 0.000 2.337 103 L HA 0.714 5.054 4.340 -0.000 0.000 0.269 103 L C -0.309 176.620 176.870 0.099 0.000 1.018 103 L CA -0.508 54.388 54.840 0.093 0.000 0.876 103 L CB 0.738 42.857 42.059 0.100 0.000 1.236 103 L HN 0.854 nan 8.230 nan 0.000 0.436 104 L N 5.533 126.809 121.223 0.088 0.000 2.313 104 L HA 0.629 4.969 4.340 -0.000 0.000 0.282 104 L C -0.143 176.718 176.870 -0.015 0.000 1.092 104 L CA -0.108 54.801 54.840 0.115 0.000 0.831 104 L CB 0.188 42.364 42.059 0.195 0.000 1.159 104 L HN 0.859 nan 8.230 nan 0.000 0.442 105 L N 1.802 123.078 121.223 0.088 0.000 2.171 105 L HA 1.170 5.509 4.340 -0.000 0.000 0.253 105 L C 0.184 177.179 176.870 0.209 0.000 1.054 105 L CA -0.640 54.214 54.840 0.022 0.000 0.927 105 L CB 2.167 44.276 42.059 0.082 0.000 1.513 105 L HN 1.031 nan 8.230 nan 0.000 0.471 106 G N -0.934 107.970 108.800 0.174 0.000 2.691 106 G HA2 0.400 4.360 3.960 -0.000 0.000 0.298 106 G HA3 0.400 4.360 3.960 -0.000 0.000 0.298 106 G C -2.700 172.326 174.900 0.211 0.000 1.471 106 G CA -0.424 44.851 45.100 0.293 0.000 0.912 106 G HN 0.663 nan 8.290 nan 0.000 0.553 107 Y N 2.006 122.357 120.300 0.084 0.000 2.341 107 Y HA 0.640 5.189 4.550 -0.000 0.000 0.337 107 Y C 0.397 176.326 175.900 0.050 0.000 1.014 107 Y CA -0.546 57.576 58.100 0.036 0.000 1.111 107 Y CB 2.040 40.512 38.460 0.019 0.000 1.194 107 Y HN 0.691 nan 8.280 nan 0.000 0.462 108 S N 4.311 119.871 115.700 -0.234 0.000 2.733 108 S HA 0.228 4.697 4.470 -0.000 0.000 0.307 108 S C -1.113 173.357 174.600 -0.217 0.000 1.127 108 S CA -1.027 57.113 58.200 -0.099 0.000 1.097 108 S CB 0.583 63.765 63.200 -0.031 0.000 1.003 108 S HN 0.670 nan 8.310 nan 0.000 0.477 109 D N 3.267 123.632 120.400 -0.058 0.000 2.552 109 D HA -0.061 4.579 4.640 -0.000 0.000 0.274 109 D C 0.104 176.441 176.300 0.061 0.000 1.406 109 D CA 0.905 54.899 54.000 -0.009 0.000 1.311 109 D CB -1.034 39.819 40.800 0.089 0.000 1.146 109 D HN 0.728 nan 8.370 nan 0.000 0.541 110 Y N 0.192 120.383 120.300 -0.182 0.000 2.933 110 Y HA -0.364 4.186 4.550 -0.000 0.000 0.217 110 Y C 0.524 176.393 175.900 -0.052 0.000 1.119 110 Y CA 0.062 58.090 58.100 -0.120 0.000 0.949 110 Y CB -0.776 37.629 38.460 -0.091 0.000 1.159 110 Y HN 0.128 nan 8.280 nan 0.000 0.511 111 S N 0.951 116.693 115.700 0.071 0.000 2.640 111 S HA 0.403 4.873 4.470 -0.000 0.000 0.320 111 S C 0.895 175.519 174.600 0.041 0.000 1.097 111 S CA -0.550 57.683 58.200 0.055 0.000 1.092 111 S CB 0.401 63.635 63.200 0.057 0.000 0.988 111 S HN 0.444 nan 8.310 nan 0.000 0.470 112 I N 2.884 123.475 120.570 0.034 0.000 2.361 112 I HA 0.115 4.285 4.170 -0.000 0.000 0.251 112 I C 2.177 178.327 176.117 0.055 0.000 1.133 112 I CA 1.735 63.062 61.300 0.045 0.000 1.413 112 I CB -0.853 37.164 38.000 0.028 0.000 1.073 112 I HN 0.607 nan 8.210 nan 0.000 0.424 113 E N 1.351 121.580 120.200 0.049 0.000 2.046 113 E HA -0.127 4.222 4.350 -0.000 0.000 0.190 113 E C 2.324 178.954 176.600 0.049 0.000 0.982 113 E CA 1.801 58.230 56.400 0.047 0.000 0.800 113 E CB -1.224 28.501 29.700 0.042 0.000 0.756 113 E HN 0.734 nan 8.360 nan 0.000 0.449 114 Q N 0.386 120.218 119.800 0.053 0.000 2.119 114 Q HA -0.107 4.233 4.340 -0.000 0.000 0.201 114 Q C 2.053 178.096 176.000 0.072 0.000 0.972 114 Q CA 1.908 57.747 55.803 0.059 0.000 0.847 114 Q CB -0.678 28.099 28.738 0.065 0.000 0.903 114 Q HN 0.822 nan 8.270 nan 0.000 0.433 115 E N -0.070 120.174 120.200 0.073 0.000 2.114 115 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 115 E C 1.982 178.633 176.600 0.086 0.000 1.008 115 E CA 1.596 58.048 56.400 0.086 0.000 0.810 115 E CB -0.051 29.700 29.700 0.084 0.000 0.739 115 E HN 0.810 nan 8.360 nan 0.000 0.456 116 E N -0.275 119.964 120.200 0.065 0.000 2.000 116 E HA -0.269 4.080 4.350 -0.000 0.000 0.199 116 E C 2.438 179.070 176.600 0.053 0.000 1.011 116 E CA 1.918 58.350 56.400 0.053 0.000 0.836 116 E CB -0.270 29.457 29.700 0.045 0.000 0.778 116 E HN 0.266 nan 8.360 nan 0.000 0.462 117 K N 0.435 120.861 120.400 0.042 0.000 2.071 117 K HA -0.289 4.031 4.320 -0.000 0.000 0.217 117 K C 2.296 178.904 176.600 0.013 0.000 1.054 117 K CA 2.641 58.943 56.287 0.024 0.000 0.937 117 K CB -2.119 30.394 32.500 0.022 0.000 0.719 117 K HN 0.208 nan 8.250 nan 0.000 0.454 118 L N 0.206 121.458 121.223 0.047 0.000 1.973 118 L HA 0.344 4.683 4.340 -0.000 0.000 0.208 118 L C 3.490 180.448 176.870 0.146 0.000 1.073 118 L CA 3.208 58.081 54.840 0.054 0.000 0.746 118 L CB -1.897 40.279 42.059 0.196 0.000 0.891 118 L HN 0.998 nan 8.230 nan 0.000 0.433 119 L N -0.366 121.017 121.223 0.268 0.000 2.051 119 L HA -0.129 4.210 4.340 -0.000 0.000 0.214 119 L C 3.136 180.134 176.870 0.213 0.000 1.076 119 L CA 4.075 59.111 54.840 0.326 0.000 0.758 119 L CB -2.058 40.083 42.059 0.137 0.000 0.890 119 L HN 0.993 nan 8.230 nan 0.000 0.433 120 S N -0.268 115.489 115.700 0.095 0.000 2.377 120 S HA -0.333 4.136 4.470 -0.000 0.000 0.224 120 S C 2.163 176.777 174.600 0.024 0.000 1.042 120 S CA 3.119 61.348 58.200 0.048 0.000 1.086 120 S CB -1.438 61.774 63.200 0.021 0.000 0.995 120 S HN 0.776 nan 8.310 nan 0.000 0.428 121 T N 1.265 115.784 114.554 -0.057 0.000 2.624 121 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 121 T C 1.536 176.176 174.700 -0.099 0.000 1.041 121 T CA 1.755 63.770 62.100 -0.141 0.000 1.159 121 T CB -0.762 67.924 68.868 -0.303 0.000 0.863 121 T HN 0.404 nan 8.240 nan 0.000 0.434 122 F N 1.807 121.767 119.950 0.018 0.000 2.043 122 F HA -0.068 4.459 4.527 -0.000 0.000 0.297 122 F C 3.073 178.883 175.800 0.017 0.000 1.121 122 F CA 1.244 59.257 58.000 0.021 0.000 1.199 122 F CB -1.489 37.524 39.000 0.022 0.000 0.968 122 F HN 0.136 nan 8.300 nan 0.000 0.478 123 L N 0.342 121.694 121.223 0.215 0.000 2.043 123 L HA -0.145 4.194 4.340 -0.000 0.000 0.212 123 L C 2.230 179.147 176.870 0.078 0.000 1.075 123 L CA 2.720 57.630 54.840 0.116 0.000 0.752 123 L CB -2.293 39.815 42.059 0.081 0.000 0.891 123 L HN 0.362 nan 8.230 nan 0.000 0.432 124 E N -1.043 119.192 120.200 0.059 0.000 2.515 124 E HA 0.027 4.377 4.350 -0.000 0.000 0.201 124 E C 2.280 178.901 176.600 0.034 0.000 1.071 124 E CA 1.462 57.882 56.400 0.034 0.000 0.880 124 E CB -0.507 29.201 29.700 0.014 0.000 0.828 124 E HN 0.944 nan 8.360 nan 0.000 0.540 125 S N -1.441 114.293 115.700 0.055 0.000 2.738 125 S HA 0.478 4.948 4.470 -0.000 0.000 0.216 125 S C 1.168 175.805 174.600 0.062 0.000 0.968 125 S CA 1.292 59.525 58.200 0.056 0.000 0.879 125 S CB 0.345 63.589 63.200 0.074 0.000 0.837 125 S HN 0.987 nan 8.310 nan 0.000 0.622 126 R N 0.860 121.410 120.500 0.082 0.000 2.604 126 R HA 0.697 5.036 4.340 -0.000 0.000 0.270 126 R C -2.888 173.458 176.300 0.076 0.000 1.052 126 R CA -1.210 54.934 56.100 0.073 0.000 0.902 126 R CB -0.428 29.918 30.300 0.077 0.000 1.233 126 R HN 0.387 nan 8.270 nan 0.000 0.455 127 P HA 0.245 nan 4.420 nan 0.000 0.202 127 P C 1.081 178.413 177.300 0.055 0.000 1.027 127 P CA 1.755 64.887 63.100 0.053 0.000 0.791 127 P CB -0.087 31.641 31.700 0.047 0.000 0.612 128 A N -1.289 121.569 122.820 0.064 0.000 5.684 128 A HA 0.045 4.364 4.320 -0.000 0.000 0.306 128 A C 0.817 178.401 177.584 0.000 0.000 1.885 128 A CA 1.343 53.413 52.037 0.054 0.000 0.721 128 A CB -2.260 16.794 19.000 0.090 0.000 1.295 128 A HN 0.725 nan 8.150 nan 0.000 0.386 129 G N -2.928 105.849 108.800 -0.037 0.000 2.630 129 G HA2 0.720 4.680 3.960 -0.000 0.000 0.296 129 G HA3 0.720 4.680 3.960 -0.000 0.000 0.296 129 G C -0.724 174.140 174.900 -0.060 0.000 1.285 129 G CA 0.427 45.492 45.100 -0.059 0.000 0.958 129 G HN 2.181 nan 8.290 nan 0.000 0.479 130 V N -0.313 119.549 119.914 -0.085 0.000 2.876 130 V HA 0.795 4.915 4.120 -0.000 0.000 0.312 130 V C -1.032 174.995 176.094 -0.110 0.000 1.085 130 V CA -0.828 61.413 62.300 -0.099 0.000 0.945 130 V CB 1.862 33.610 31.823 -0.125 0.000 1.017 130 V HN 1.062 nan 8.190 nan 0.000 0.428 131 V N 7.523 127.388 119.914 -0.082 0.000 2.588 131 V HA 0.707 4.826 4.120 -0.000 0.000 0.304 131 V C -1.269 174.756 176.094 -0.116 0.000 1.042 131 V CA -0.393 61.845 62.300 -0.103 0.000 0.877 131 V CB 1.602 33.397 31.823 -0.047 0.000 0.996 131 V HN 0.875 nan 8.190 nan 0.000 0.425 132 L N 6.226 127.357 121.223 -0.153 0.000 2.401 132 L HA 0.613 4.953 4.340 -0.000 0.000 0.266 132 L C -0.940 175.889 176.870 -0.069 0.000 0.991 132 L CA -0.496 54.316 54.840 -0.047 0.000 0.818 132 L CB 2.353 44.347 42.059 -0.109 0.000 1.321 132 L HN 0.556 nan 8.230 nan 0.000 0.413 133 F N 0.600 120.490 119.950 -0.100 0.000 2.375 133 F HA 0.624 5.151 4.527 -0.000 0.000 0.333 133 F C 1.092 176.880 175.800 -0.020 0.000 1.104 133 F CA 0.285 58.212 58.000 -0.121 0.000 1.149 133 F CB 1.641 40.515 39.000 -0.209 0.000 1.190 133 F HN 0.647 nan 8.300 nan 0.000 0.533 134 G N 1.297 110.151 108.800 0.091 0.000 2.755 134 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.686 134 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.686 134 G C 0.384 175.262 174.900 -0.037 0.000 1.427 134 G CA -0.171 44.933 45.100 0.007 0.000 0.873 134 G HN 0.872 nan 8.290 nan 0.000 0.580 135 S N 0.311 115.937 115.700 -0.124 0.000 2.456 135 S HA 0.425 4.894 4.470 -0.000 0.000 0.224 135 S C 1.402 175.846 174.600 -0.261 0.000 1.035 135 S CA 1.934 60.098 58.200 -0.059 0.000 0.940 135 S CB -0.227 62.957 63.200 -0.027 0.000 0.799 135 S HN 2.068 nan 8.310 nan 0.000 0.508 136 E N 2.309 122.266 120.200 -0.405 0.000 2.299 136 E HA 0.447 4.797 4.350 -0.000 0.000 0.272 136 E C -0.220 176.003 176.600 -0.627 0.000 1.043 136 E CA -0.075 56.122 56.400 -0.338 0.000 0.895 136 E CB -0.129 29.430 29.700 -0.235 0.000 1.011 136 E HN 0.695 nan 8.360 nan 0.000 0.432 137 H N -0.029 119.093 119.070 0.086 0.000 3.742 137 H HA 0.663 5.218 4.556 -0.000 0.000 0.342 137 H C -0.685 174.664 175.328 0.034 0.000 1.682 137 H CA -0.405 55.627 56.048 -0.027 0.000 1.177 137 H CB 1.432 31.017 29.762 -0.296 0.000 1.602 137 H HN 0.564 nan 8.280 nan 0.000 0.699 138 S N -0.246 115.505 115.700 0.086 0.000 2.526 138 S HA 0.383 4.853 4.470 -0.000 0.000 0.293 138 S C 1.165 175.895 174.600 0.215 0.000 1.092 138 S CA -0.101 58.180 58.200 0.135 0.000 0.980 138 S CB 1.885 65.128 63.200 0.072 0.000 1.048 138 S HN 0.772 nan 8.310 nan 0.000 0.483 139 Q N 2.005 121.937 119.800 0.219 0.000 2.047 139 Q HA -0.258 4.082 4.340 -0.000 0.000 0.211 139 Q C 2.490 178.579 176.000 0.148 0.000 1.005 139 Q CA 3.144 59.060 55.803 0.188 0.000 0.866 139 Q CB -1.817 26.983 28.738 0.104 0.000 0.938 139 Q HN 0.997 nan 8.270 nan 0.000 0.414 140 R N 0.609 121.165 120.500 0.094 0.000 2.120 140 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 140 R C 2.713 179.045 176.300 0.053 0.000 1.123 140 R CA 2.607 58.747 56.100 0.067 0.000 0.975 140 R CB -1.857 28.473 30.300 0.050 0.000 0.866 140 R HN 1.043 nan 8.270 nan 0.000 0.446 141 T N -1.996 112.571 114.554 0.022 0.000 2.668 141 T HA -0.190 4.160 4.350 -0.000 0.000 0.262 141 T C 1.869 176.556 174.700 -0.021 0.000 1.045 141 T CA 1.202 63.275 62.100 -0.045 0.000 1.152 141 T CB -0.579 68.203 68.868 -0.144 0.000 0.864 141 T HN 0.622 nan 8.240 nan 0.000 0.419 142 H N 1.732 120.853 119.070 0.085 0.000 2.426 142 H HA -0.066 4.490 4.556 -0.000 0.000 0.298 142 H C 2.978 178.359 175.328 0.088 0.000 1.107 142 H CA 2.060 58.175 56.048 0.111 0.000 1.298 142 H CB -0.783 29.028 29.762 0.082 0.000 1.377 142 H HN 0.771 nan 8.280 nan 0.000 0.519 143 Q N 1.223 121.127 119.800 0.172 0.000 1.890 143 Q HA 0.039 4.379 4.340 -0.000 0.000 0.208 143 Q C 3.049 179.098 176.000 0.082 0.000 0.982 143 Q CA 1.911 57.779 55.803 0.108 0.000 0.856 143 Q CB -1.354 27.432 28.738 0.080 0.000 0.915 143 Q HN 0.399 nan 8.270 nan 0.000 0.427 144 L N 0.497 121.755 121.223 0.058 0.000 2.026 144 L HA -0.080 4.260 4.340 -0.000 0.000 0.231 144 L C 3.365 180.255 176.870 0.032 0.000 1.095 144 L CA 5.101 59.965 54.840 0.040 0.000 0.810 144 L CB -2.334 39.745 42.059 0.032 0.000 0.909 144 L HN 1.354 nan 8.230 nan 0.000 0.444 145 L N -1.107 120.127 121.223 0.019 0.000 1.956 145 L HA -0.066 4.274 4.340 -0.000 0.000 0.216 145 L C 2.906 179.788 176.870 0.020 0.000 1.073 145 L CA 4.410 59.240 54.840 -0.016 0.000 0.762 145 L CB -2.101 39.911 42.059 -0.079 0.000 0.889 145 L HN 0.981 nan 8.230 nan 0.000 0.433 146 E N -0.787 119.471 120.200 0.096 0.000 2.358 146 E HA 0.281 4.630 4.350 -0.000 0.000 0.195 146 E C 2.324 178.970 176.600 0.076 0.000 1.010 146 E CA 1.672 58.144 56.400 0.120 0.000 0.856 146 E CB -0.740 29.079 29.700 0.198 0.000 0.795 146 E HN 1.240 nan 8.360 nan 0.000 0.504 147 A N 0.264 123.121 122.820 0.063 0.000 2.016 147 A HA 0.090 4.410 4.320 -0.000 0.000 0.217 147 A C 2.479 180.084 177.584 0.034 0.000 1.162 147 A CA 1.621 53.686 52.037 0.046 0.000 0.662 147 A CB -0.244 18.782 19.000 0.044 0.000 0.812 147 A HN 0.462 nan 8.150 nan 0.000 0.450 148 S N -0.578 115.139 115.700 0.029 0.000 2.561 148 S HA 0.049 4.519 4.470 -0.000 0.000 0.225 148 S C 1.421 176.031 174.600 0.016 0.000 0.977 148 S CA 1.719 59.931 58.200 0.020 0.000 0.926 148 S CB -1.123 62.086 63.200 0.014 0.000 0.769 148 S HN 1.537 nan 8.310 nan 0.000 0.533 149 N N -0.104 118.608 118.700 0.020 0.000 2.758 149 N HA -0.246 4.493 4.740 -0.000 0.000 0.245 149 N C 0.513 176.025 175.510 0.003 0.000 1.059 149 N CA 1.893 54.954 53.050 0.018 0.000 0.900 149 N CB -2.934 35.565 38.487 0.020 0.000 1.145 149 N HN 0.885 nan 8.380 nan 0.000 0.590 150 T N -1.281 113.268 114.554 -0.008 0.000 2.898 150 T HA 0.541 4.891 4.350 -0.000 0.000 0.301 150 T C -2.292 172.373 174.700 -0.058 0.000 1.049 150 T CA -0.722 61.364 62.100 -0.024 0.000 1.095 150 T CB 1.221 70.076 68.868 -0.022 0.000 0.976 150 T HN 0.456 nan 8.240 nan 0.000 0.539 151 P HA 0.469 nan 4.420 nan 0.000 0.278 151 P C -0.904 176.303 177.300 -0.156 0.000 1.238 151 P CA -0.715 62.329 63.100 -0.093 0.000 0.794 151 P CB 0.804 32.467 31.700 -0.062 0.000 0.955 152 V N 0.553 120.326 119.914 -0.235 0.000 2.709 152 V HA 0.541 4.661 4.120 -0.000 0.000 0.308 152 V C -0.692 175.254 176.094 -0.247 0.000 1.062 152 V CA -0.806 61.288 62.300 -0.343 0.000 0.901 152 V CB 2.029 33.403 31.823 -0.750 0.000 1.003 152 V HN 0.433 nan 8.190 nan 0.000 0.425 153 L N 2.935 124.048 121.223 -0.183 0.000 2.345 153 L HA 0.592 4.931 4.340 -0.000 0.000 0.274 153 L C -0.008 176.769 176.870 -0.155 0.000 0.999 153 L CA -0.259 54.508 54.840 -0.121 0.000 0.849 153 L CB 1.440 43.461 42.059 -0.063 0.000 1.220 153 L HN 0.852 nan 8.230 nan 0.000 0.422 154 E N 4.757 124.902 120.200 -0.092 0.000 2.290 154 E HA 0.195 4.545 4.350 -0.000 0.000 0.277 154 E C -0.422 176.056 176.600 -0.205 0.000 1.035 154 E CA -0.454 55.894 56.400 -0.086 0.000 0.873 154 E CB 1.222 30.973 29.700 0.085 0.000 1.029 154 E HN 0.394 nan 8.360 nan 0.000 0.419 155 I N 3.532 123.838 120.570 -0.440 0.000 2.260 155 I HA 0.344 4.514 4.170 -0.000 0.000 0.297 155 I C 0.142 176.079 176.117 -0.301 0.000 1.143 155 I CA 0.149 61.109 61.300 -0.567 0.000 1.271 155 I CB -1.025 36.173 38.000 -1.338 0.000 1.461 155 I HN 0.419 nan 8.210 nan 0.000 0.530 156 A N 5.061 127.800 122.820 -0.134 0.000 2.601 156 A HA 0.551 4.871 4.320 -0.000 0.000 0.291 156 A C 0.481 178.064 177.584 -0.002 0.000 1.075 156 A CA -0.550 51.466 52.037 -0.034 0.000 0.671 156 A CB 1.232 20.230 19.000 -0.003 0.000 1.277 156 A HN 0.518 nan 8.150 nan 0.000 0.417 157 E N -0.154 120.063 120.200 0.029 0.000 2.033 157 E HA 0.042 4.391 4.350 -0.000 0.000 0.189 157 E C 0.829 177.441 176.600 0.020 0.000 0.979 157 E CA 1.132 57.553 56.400 0.036 0.000 0.802 157 E CB -0.086 29.655 29.700 0.069 0.000 0.763 157 E HN 0.637 nan 8.360 nan 0.000 0.449 158 L N -0.636 120.594 121.223 0.012 0.000 2.334 158 L HA 0.586 4.926 4.340 -0.000 0.000 0.270 158 L C -0.398 176.481 176.870 0.014 0.000 1.018 158 L CA -1.042 53.799 54.840 0.002 0.000 0.811 158 L CB 1.766 43.816 42.059 -0.015 0.000 1.271 158 L HN -0.132 nan 8.230 nan 0.000 0.443 159 S N 0.386 116.095 115.700 0.016 0.000 2.552 159 S HA 0.526 4.996 4.470 -0.000 0.000 0.314 159 S C -0.069 174.519 174.600 -0.021 0.000 1.099 159 S CA -0.322 57.906 58.200 0.045 0.000 1.070 159 S CB 1.349 64.601 63.200 0.086 0.000 0.998 159 S HN 0.994 nan 8.310 nan 0.000 0.474 160 S N 1.883 117.572 115.700 -0.019 0.000 2.598 160 S HA 0.515 4.984 4.470 -0.000 0.000 0.256 160 S C 0.646 174.947 174.600 -0.499 0.000 1.350 160 S CA -0.073 58.037 58.200 -0.150 0.000 0.984 160 S CB -0.654 62.572 63.200 0.043 0.000 0.930 160 S HN 2.168 nan 8.310 nan 0.000 0.577 161 K N -0.847 119.233 120.400 -0.533 0.000 5.105 161 K HA -0.044 4.276 4.320 -0.000 0.000 0.434 161 K C 1.380 177.706 176.600 -0.458 0.000 0.960 161 K CA 1.313 57.237 56.287 -0.604 0.000 1.082 161 K CB -2.399 29.599 32.500 -0.837 0.000 1.944 161 K HN 2.011 nan 8.250 nan 0.000 0.317 162 A N 1.701 124.399 122.820 -0.204 0.000 1.935 162 A HA -0.189 4.131 4.320 -0.000 0.000 0.224 162 A C 2.251 179.834 177.584 -0.001 0.000 1.324 162 A CA 2.590 54.576 52.037 -0.085 0.000 0.686 162 A CB -0.552 18.416 19.000 -0.052 0.000 0.837 162 A HN 1.931 nan 8.150 nan 0.000 0.481 163 S N -0.879 114.852 115.700 0.052 0.000 2.815 163 S HA 0.369 4.839 4.470 -0.000 0.000 0.254 163 S C -0.990 173.804 174.600 0.323 0.000 1.197 163 S CA -0.365 57.920 58.200 0.141 0.000 1.216 163 S CB -0.679 62.588 63.200 0.112 0.000 0.871 163 S HN 0.328 nan 8.310 nan 0.000 0.473 164 Y N 0.679 120.983 120.300 0.007 0.000 2.341 164 Y HA 0.519 5.069 4.550 -0.000 0.000 0.337 164 Y C 0.646 176.544 175.900 -0.003 0.000 1.014 164 Y CA -1.728 56.374 58.100 0.002 0.000 1.111 164 Y CB 0.423 38.890 38.460 0.011 0.000 1.194 164 Y HN 0.151 nan 8.280 nan 0.000 0.462 165 L N 3.758 125.034 121.223 0.088 0.000 2.417 165 L HA 0.603 4.943 4.340 -0.000 0.000 0.268 165 L C 0.154 177.046 176.870 0.036 0.000 1.158 165 L CA -0.354 54.512 54.840 0.043 0.000 0.819 165 L CB 0.328 42.391 42.059 0.007 0.000 1.112 165 L HN 0.861 nan 8.230 nan 0.000 0.458 166 N N 1.869 120.587 118.700 0.029 0.000 2.927 166 N HA 0.695 5.435 4.740 -0.000 0.000 0.248 166 N C -1.988 173.525 175.510 0.004 0.000 1.443 166 N CA -0.360 52.697 53.050 0.012 0.000 0.870 166 N CB 2.281 40.790 38.487 0.037 0.000 1.444 166 N HN 0.890 nan 8.380 nan 0.000 0.519 167 I N -0.083 120.474 120.570 -0.022 0.000 2.741 167 I HA 0.626 4.796 4.170 -0.000 0.000 0.288 167 I C -1.103 174.990 176.117 -0.042 0.000 1.482 167 I CA 0.199 61.492 61.300 -0.011 0.000 1.050 167 I CB 1.210 39.215 38.000 0.009 0.000 1.388 167 I HN 0.951 nan 8.210 nan 0.000 0.428 168 G N 5.607 114.404 108.800 -0.005 0.000 2.387 168 G HA2 0.518 4.477 3.960 -0.000 0.000 0.294 168 G HA3 0.518 4.477 3.960 -0.000 0.000 0.294 168 G C -1.309 173.592 174.900 0.003 0.000 1.509 168 G CA -0.109 44.985 45.100 -0.010 0.000 0.806 168 G HN 0.851 nan 8.290 nan 0.000 0.546 169 V N -1.340 118.540 119.914 -0.057 0.000 3.036 169 V HA 0.773 4.893 4.120 -0.000 0.000 0.308 169 V C -0.303 175.698 176.094 -0.156 0.000 1.070 169 V CA -0.536 61.697 62.300 -0.111 0.000 1.056 169 V CB 1.912 33.609 31.823 -0.211 0.000 1.084 169 V HN 0.735 nan 8.190 nan 0.000 0.471 170 D N 0.655 121.019 120.400 -0.059 0.000 2.428 170 D HA 0.269 4.909 4.640 -0.000 0.000 0.221 170 D C 0.873 177.180 176.300 0.011 0.000 1.123 170 D CA -0.081 53.936 54.000 0.028 0.000 0.869 170 D CB 0.383 41.249 40.800 0.110 0.000 1.032 170 D HN 0.701 nan 8.370 nan 0.000 0.506 171 H N 3.109 122.253 119.070 0.122 0.000 2.462 171 H HA -0.101 4.455 4.556 -0.000 0.000 0.292 171 H C 1.330 176.736 175.328 0.130 0.000 1.049 171 H CA 0.539 56.644 56.048 0.095 0.000 1.334 171 H CB 0.154 29.961 29.762 0.077 0.000 1.404 171 H HN 0.484 nan 8.280 nan 0.000 0.544 172 F N 2.407 122.445 119.950 0.145 0.000 2.069 172 F HA -0.235 4.291 4.527 -0.000 0.000 0.298 172 F C 2.624 178.476 175.800 0.086 0.000 1.113 172 F CA 1.895 59.962 58.000 0.111 0.000 1.214 172 F CB 0.039 39.094 39.000 0.092 0.000 0.978 172 F HN 0.018 nan 8.300 nan 0.000 0.474 173 E N 0.267 120.620 120.200 0.256 0.000 2.085 173 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 173 E C 2.103 178.706 176.600 0.005 0.000 0.994 173 E CA 1.792 58.287 56.400 0.158 0.000 0.801 173 E CB -0.681 29.176 29.700 0.262 0.000 0.743 173 E HN 0.292 nan 8.360 nan 0.000 0.453 174 V N 0.363 120.185 119.914 -0.152 0.000 2.255 174 V HA -0.258 3.861 4.120 -0.000 0.000 0.247 174 V C 2.287 178.294 176.094 -0.145 0.000 1.051 174 V CA 2.070 64.106 62.300 -0.440 0.000 1.018 174 V CB -1.351 30.221 31.823 -0.417 0.000 0.641 174 V HN 0.502 nan 8.190 nan 0.000 0.445 175 G N -0.426 108.350 108.800 -0.040 0.000 2.552 175 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.216 175 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.216 175 G C 1.593 176.496 174.900 0.005 0.000 1.240 175 G CA 1.297 46.416 45.100 0.031 0.000 0.796 175 G HN 0.486 nan 8.290 nan 0.000 0.568 176 K N 0.452 120.759 120.400 -0.155 0.000 2.052 176 K HA -0.188 4.132 4.320 -0.000 0.000 0.215 176 K C 2.749 179.365 176.600 0.027 0.000 1.053 176 K CA 1.919 58.131 56.287 -0.125 0.000 0.934 176 K CB -0.411 31.943 32.500 -0.243 0.000 0.717 176 K HN 0.262 nan 8.250 nan 0.000 0.450 177 A N 0.354 123.219 122.820 0.076 0.000 1.897 177 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 177 A C 2.444 180.136 177.584 0.180 0.000 1.181 177 A CA 1.522 53.658 52.037 0.165 0.000 0.620 177 A CB -0.918 18.271 19.000 0.315 0.000 0.821 177 A HN 0.600 nan 8.150 nan 0.000 0.443 178 C N -1.075 118.319 119.300 0.157 0.000 2.413 178 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 178 C C 3.130 178.250 174.990 0.218 0.000 1.265 178 C CA 1.704 60.829 59.018 0.179 0.000 1.752 178 C CB -1.288 26.525 27.740 0.120 0.000 1.998 178 C HN 0.734 nan 8.230 nan 0.000 0.489 179 T N -0.652 114.020 114.554 0.198 0.000 3.035 179 T HA -0.014 4.336 4.350 -0.000 0.000 0.259 179 T C 1.916 176.722 174.700 0.177 0.000 1.078 179 T CA 0.658 62.897 62.100 0.232 0.000 1.132 179 T CB -0.278 68.814 68.868 0.374 0.000 0.900 179 T HN 0.547 nan 8.240 nan 0.000 0.480 180 R N -0.343 120.243 120.500 0.144 0.000 2.120 180 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 180 R C 2.328 178.732 176.300 0.172 0.000 1.123 180 R CA 1.583 57.759 56.100 0.126 0.000 0.975 180 R CB -0.596 29.768 30.300 0.106 0.000 0.866 180 R HN 0.543 nan 8.270 nan 0.000 0.446 181 H N 1.590 120.723 119.070 0.105 0.000 2.253 181 H HA -0.108 4.448 4.556 -0.000 0.000 0.296 181 H C 1.965 177.383 175.328 0.149 0.000 1.074 181 H CA 1.952 58.066 56.048 0.109 0.000 1.263 181 H CB -0.540 29.282 29.762 0.100 0.000 1.363 181 H HN 0.022 nan 8.280 nan 0.000 0.489 182 L N -0.284 120.924 121.223 -0.025 0.000 2.034 182 L HA -0.271 4.068 4.340 -0.000 0.000 0.217 182 L C 2.778 179.727 176.870 0.131 0.000 1.077 182 L CA 1.985 56.864 54.840 0.064 0.000 0.769 182 L CB -0.632 41.512 42.059 0.143 0.000 0.890 182 L HN 0.359 nan 8.230 nan 0.000 0.435 183 I N -0.457 120.179 120.570 0.109 0.000 2.142 183 I HA -0.270 3.899 4.170 -0.000 0.000 0.240 183 I C 2.412 178.551 176.117 0.037 0.000 1.078 183 I CA 1.431 62.778 61.300 0.078 0.000 1.343 183 I CB -0.460 37.587 38.000 0.077 0.000 1.046 183 I HN 0.248 nan 8.210 nan 0.000 0.405 184 E N 0.456 120.687 120.200 0.052 0.000 2.209 184 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 184 E C 2.086 178.685 176.600 -0.001 0.000 0.993 184 E CA 0.824 57.249 56.400 0.042 0.000 0.819 184 E CB -0.078 29.675 29.700 0.088 0.000 0.745 184 E HN 0.427 nan 8.360 nan 0.000 0.477 185 Q N -0.925 118.855 119.800 -0.032 0.000 2.435 185 Q HA -0.012 4.327 4.340 -0.000 0.000 0.207 185 Q C 1.420 177.254 176.000 -0.276 0.000 0.956 185 Q CA 1.056 56.804 55.803 -0.091 0.000 0.917 185 Q CB 0.979 29.692 28.738 -0.042 0.000 0.997 185 Q HN 0.479 nan 8.270 nan 0.000 0.497 186 G N 0.048 108.708 108.800 -0.233 0.000 2.195 186 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.224 186 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.224 186 G C -0.104 174.563 174.900 -0.388 0.000 0.990 186 G CA -0.324 44.572 45.100 -0.341 0.000 0.639 186 G HN 0.287 nan 8.290 nan 0.000 0.514 187 F N 2.032 121.967 119.950 -0.024 0.000 2.515 187 F HA 0.463 4.990 4.527 -0.000 0.000 0.353 187 F C 1.497 177.314 175.800 0.028 0.000 1.213 187 F CA -0.108 57.890 58.000 -0.004 0.000 1.194 187 F CB 0.920 39.909 39.000 -0.019 0.000 1.488 187 F HN -0.035 nan 8.300 nan 0.000 0.619 188 K N 1.688 122.174 120.400 0.143 0.000 2.404 188 K HA 0.052 4.372 4.320 -0.000 0.000 0.194 188 K C 0.074 176.762 176.600 0.147 0.000 1.023 188 K CA 0.106 56.465 56.287 0.121 0.000 1.094 188 K CB -0.022 32.517 32.500 0.065 0.000 0.841 188 K HN 0.596 nan 8.250 nan 0.000 0.523 189 N N 0.081 118.885 118.700 0.172 0.000 2.804 189 N HA 0.140 4.880 4.740 -0.000 0.000 0.251 189 N C -1.012 174.626 175.510 0.213 0.000 1.250 189 N CA -0.462 52.696 53.050 0.179 0.000 0.820 189 N CB 1.347 39.915 38.487 0.135 0.000 1.156 189 N HN -0.272 nan 8.380 nan 0.000 0.512 190 V N 0.905 121.002 119.914 0.305 0.000 2.509 190 V HA 0.601 4.721 4.120 -0.000 0.000 0.284 190 V C 1.099 177.461 176.094 0.447 0.000 1.047 190 V CA -0.530 61.983 62.300 0.355 0.000 0.952 190 V CB 1.334 33.460 31.823 0.505 0.000 0.988 190 V HN 0.648 nan 8.190 nan 0.000 0.469 191 G N 2.269 111.213 108.800 0.240 0.000 2.491 191 G HA2 0.666 4.626 3.960 -0.000 0.000 0.327 191 G HA3 0.666 4.626 3.960 -0.000 0.000 0.327 191 G C -1.571 173.265 174.900 -0.107 0.000 1.189 191 G CA -0.431 44.773 45.100 0.173 0.000 0.956 191 G HN 0.536 nan 8.290 nan 0.000 0.491 192 F N 0.098 119.760 119.950 -0.481 0.000 2.529 192 F HA 0.719 5.246 4.527 -0.001 0.000 0.320 192 F C -0.794 174.836 175.800 -0.283 0.000 1.118 192 F CA -1.079 56.520 58.000 -0.667 0.000 0.915 192 F CB 1.769 39.930 39.000 -1.399 0.000 1.161 192 F HN 0.243 nan 8.300 nan 0.000 0.445 193 I N 5.184 125.324 120.570 -0.717 0.000 2.466 193 I HA 0.694 4.864 4.170 -0.000 0.000 0.289 193 I C -0.114 175.596 176.117 -0.678 0.000 1.026 193 I CA -0.574 60.465 61.300 -0.435 0.000 1.078 193 I CB 1.856 39.706 38.000 -0.250 0.000 1.249 193 I HN 0.750 nan 8.210 nan 0.000 0.429 194 G N 3.629 112.244 108.800 -0.308 0.000 2.672 194 G HA2 0.883 4.843 3.960 -0.000 0.000 0.292 194 G HA3 0.883 4.843 3.960 -0.000 0.000 0.292 194 G C -1.650 173.241 174.900 -0.014 0.000 1.375 194 G CA -0.484 44.525 45.100 -0.152 0.000 0.890 194 G HN 0.773 nan 8.290 nan 0.000 0.476 195 A N -0.057 122.729 122.820 -0.057 0.000 2.486 195 A HA 0.882 5.202 4.320 -0.000 0.000 0.277 195 A C 0.142 177.710 177.584 -0.027 0.000 1.282 195 A CA -0.225 51.766 52.037 -0.076 0.000 0.784 195 A CB 0.766 19.651 19.000 -0.192 0.000 1.350 195 A HN 2.011 nan 8.150 nan 0.000 0.454 196 R N -1.494 118.998 120.500 -0.013 0.000 3.184 196 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 196 R C 0.522 176.917 176.300 0.159 0.000 0.907 196 R CA 1.197 57.352 56.100 0.092 0.000 0.618 196 R CB -2.613 27.754 30.300 0.112 0.000 1.016 196 R HN 1.525 nan 8.270 nan 0.000 0.469 197 G N -0.496 108.384 108.800 0.135 0.000 3.314 197 G HA2 0.028 3.987 3.960 -0.000 0.000 0.238 197 G HA3 0.028 3.987 3.960 -0.000 0.000 0.238 197 G C 0.550 175.503 174.900 0.088 0.000 1.184 197 G CA -0.078 45.089 45.100 0.112 0.000 0.806 197 G HN 0.656 nan 8.290 nan 0.000 0.536 198 N N -0.889 117.884 118.700 0.122 0.000 2.294 198 N HA 0.018 4.758 4.740 -0.000 0.000 0.186 198 N C 0.159 175.711 175.510 0.070 0.000 1.107 198 N CA -0.381 52.719 53.050 0.084 0.000 0.884 198 N CB 0.364 38.917 38.487 0.110 0.000 1.030 198 N HN 0.271 nan 8.380 nan 0.000 0.482 199 H N 1.478 120.569 119.070 0.034 0.000 2.629 199 H HA 0.063 4.619 4.556 -0.000 0.000 0.357 199 H C 1.103 176.403 175.328 -0.046 0.000 1.121 199 H CA 0.372 56.404 56.048 -0.027 0.000 1.406 199 H CB 1.619 31.371 29.762 -0.017 0.000 1.456 199 H HN 0.033 nan 8.280 nan 0.000 0.579 200 S N 2.418 117.695 115.700 -0.706 0.000 2.406 200 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 200 S C 1.734 176.236 174.600 -0.163 0.000 1.020 200 S CA 1.395 59.382 58.200 -0.355 0.000 0.965 200 S CB -0.385 62.601 63.200 -0.357 0.000 0.798 200 S HN 0.727 nan 8.310 nan 0.000 0.488 201 T N 3.025 117.535 114.554 -0.074 0.000 2.665 201 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 201 T C 1.656 176.311 174.700 -0.075 0.000 1.035 201 T CA 1.680 63.708 62.100 -0.120 0.000 1.151 201 T CB -0.737 67.991 68.868 -0.233 0.000 0.862 201 T HN 0.426 nan 8.240 nan 0.000 0.438 202 L N 0.917 122.159 121.223 0.031 0.000 2.042 202 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 202 L C 2.545 179.405 176.870 -0.017 0.000 1.076 202 L CA 1.857 56.738 54.840 0.068 0.000 0.749 202 L CB -0.617 41.517 42.059 0.126 0.000 0.893 202 L HN 0.132 nan 8.230 nan 0.000 0.432 203 Q N -0.648 119.096 119.800 -0.093 0.000 2.135 203 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 203 Q C 2.297 178.142 176.000 -0.259 0.000 0.981 203 Q CA 1.549 57.195 55.803 -0.261 0.000 0.856 203 Q CB -0.086 28.507 28.738 -0.242 0.000 0.902 203 Q HN 0.382 nan 8.270 nan 0.000 0.425 204 R N -0.278 120.216 120.500 -0.010 0.000 2.115 204 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 204 R C 2.076 178.507 176.300 0.218 0.000 1.111 204 R CA 1.465 57.686 56.100 0.202 0.000 0.976 204 R CB -0.026 30.407 30.300 0.220 0.000 0.870 204 R HN 0.549 nan 8.270 nan 0.000 0.445 205 Q N 0.173 120.036 119.800 0.104 0.000 2.096 205 Q HA -0.001 4.339 4.340 -0.000 0.000 0.197 205 Q C 2.270 178.234 176.000 -0.060 0.000 0.964 205 Q CA 0.585 56.454 55.803 0.111 0.000 0.838 205 Q CB -0.039 28.837 28.738 0.229 0.000 0.906 205 Q HN 0.236 nan 8.270 nan 0.000 0.444 206 L N 0.534 121.579 121.223 -0.296 0.000 1.989 206 L HA -0.265 4.075 4.340 -0.000 0.000 0.211 206 L C 2.233 178.972 176.870 -0.218 0.000 1.071 206 L CA 1.934 56.380 54.840 -0.656 0.000 0.749 206 L CB -0.448 41.207 42.059 -0.673 0.000 0.890 206 L HN 0.425 nan 8.230 nan 0.000 0.431 207 H N -1.480 117.528 119.070 -0.104 0.000 2.352 207 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 207 H C 2.119 177.384 175.328 -0.105 0.000 1.097 207 H CA 0.738 56.796 56.048 0.017 0.000 1.311 207 H CB -0.157 29.745 29.762 0.234 0.000 1.377 207 H HN 0.479 nan 8.280 nan 0.000 0.504 208 G N 0.320 109.014 108.800 -0.176 0.000 2.440 208 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.218 208 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.218 208 G C 1.509 176.210 174.900 -0.332 0.000 1.154 208 G CA 0.835 45.465 45.100 -0.783 0.000 0.767 208 G HN 0.575 nan 8.290 nan 0.000 0.552 209 W N 1.160 122.280 121.300 -0.300 0.000 2.418 209 W HA 0.046 4.706 4.660 -0.000 0.000 0.292 209 W C 2.595 179.023 176.519 -0.152 0.000 1.213 209 W CA 1.357 58.587 57.345 -0.191 0.000 1.283 209 W CB -0.030 29.310 29.460 -0.199 0.000 1.119 209 W HN 0.279 nan 8.180 nan 0.000 0.542 210 Q N -0.041 119.509 119.800 -0.417 0.000 2.123 210 Q HA -0.162 4.178 4.340 -0.000 0.000 0.199 210 Q C 2.409 178.182 176.000 -0.379 0.000 0.966 210 Q CA 1.574 57.021 55.803 -0.593 0.000 0.845 210 Q CB -0.527 28.031 28.738 -0.300 0.000 0.907 210 Q HN 0.262 nan 8.270 nan 0.000 0.439 211 S N 0.810 116.370 115.700 -0.233 0.000 2.363 211 S HA -0.131 4.339 4.470 -0.000 0.000 0.218 211 S C 1.136 175.623 174.600 -0.189 0.000 1.035 211 S CA 0.799 58.908 58.200 -0.152 0.000 1.043 211 S CB -0.427 62.725 63.200 -0.080 0.000 0.986 211 S HN 0.474 nan 8.310 nan 0.000 0.423 215 E N 2.297 122.382 120.200 -0.191 0.000 2.187 215 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 215 E C 0.806 177.313 176.600 -0.155 0.000 1.004 215 E CA 2.300 58.598 56.400 -0.170 0.000 0.813 215 E CB -0.102 29.543 29.700 -0.091 0.000 0.736 215 E HN 0.537 nan 8.360 nan 0.000 0.468 216 N N -0.894 117.755 118.700 -0.085 0.000 2.251 216 N HA 0.079 4.819 4.740 -0.000 0.000 0.217 216 N C -1.003 174.642 175.510 0.225 0.000 1.124 216 N CA 0.045 53.135 53.050 0.066 0.000 0.843 216 N CB 0.346 38.871 38.487 0.064 0.000 1.024 216 N HN 0.178 nan 8.380 nan 0.000 0.501 217 Y N -1.808 118.474 120.300 -0.030 0.000 4.324 217 Y HA -0.239 4.310 4.550 -0.000 0.000 0.224 217 Y C -0.438 175.449 175.900 -0.022 0.000 1.113 217 Y CA -0.128 57.958 58.100 -0.024 0.000 1.887 217 Y CB -1.962 36.490 38.460 -0.013 0.000 1.602 217 Y HN 0.094 nan 8.280 nan 0.000 0.654 218 L N 0.029 121.291 121.223 0.065 0.000 2.357 218 L HA 0.491 4.831 4.340 -0.000 0.000 0.273 218 L C 0.713 177.579 176.870 -0.008 0.000 1.080 218 L CA -0.281 54.585 54.840 0.044 0.000 0.803 218 L CB 1.522 43.596 42.059 0.026 0.000 1.174 218 L HN -0.002 nan 8.230 nan 0.000 0.443 219 T N 4.785 119.357 114.554 0.029 0.000 2.753 219 T HA 0.397 4.747 4.350 -0.000 0.000 0.297 219 T C -2.135 172.569 174.700 0.006 0.000 0.981 219 T CA -0.637 61.467 62.100 0.007 0.000 0.956 219 T CB 1.028 69.919 68.868 0.038 0.000 0.936 219 T HN 0.397 nan 8.240 nan 0.000 0.463 220 P HA 0.335 nan 4.420 nan 0.000 0.231 220 P C -0.734 176.595 177.300 0.048 0.000 1.833 220 P CA -0.406 62.551 63.100 -0.238 0.000 1.023 220 P CB 0.019 31.435 31.700 -0.474 0.000 1.643 221 D N -1.632 118.827 120.400 0.098 0.000 2.788 221 D HA 0.083 4.723 4.640 -0.000 0.000 0.289 221 D C -0.108 176.049 176.300 -0.239 0.000 1.340 221 D CA -0.445 53.585 54.000 0.051 0.000 0.831 221 D CB -0.596 40.140 40.800 -0.107 0.000 1.103 221 D HN 0.202 nan 8.370 nan 0.000 0.476 222 H N 1.218 120.558 119.070 0.450 0.000 2.340 222 H HA 0.287 4.842 4.556 -0.000 0.000 0.233 222 H C -0.834 174.682 175.328 0.314 0.000 1.435 222 H CA -0.628 55.575 56.048 0.257 0.000 1.389 222 H CB -0.225 29.668 29.762 0.219 0.000 1.491 222 H HN 0.232 nan 8.280 nan 0.000 0.518 223 F N 0.302 120.394 119.950 0.236 0.000 2.588 223 F HA 0.670 5.197 4.527 -0.001 0.000 0.314 223 F C -1.824 174.047 175.800 0.119 0.000 1.069 223 F CA -1.391 56.683 58.000 0.123 0.000 0.931 223 F CB 1.403 40.456 39.000 0.088 0.000 1.260 223 F HN -0.155 nan 8.300 nan 0.000 0.465 224 L N 2.439 123.863 121.223 0.336 0.000 2.381 224 L HA 0.692 5.032 4.340 -0.000 0.000 0.274 224 L C -0.400 176.641 176.870 0.286 0.000 0.988 224 L CA -0.466 54.507 54.840 0.221 0.000 0.824 224 L CB 2.026 44.137 42.059 0.087 0.000 1.263 224 L HN 0.995 nan 8.230 nan 0.000 0.410 225 T N -1.092 113.627 114.554 0.275 0.000 2.907 225 T HA 0.902 5.252 4.350 -0.000 0.000 0.292 225 T C -0.163 174.626 174.700 0.148 0.000 1.043 225 T CA -0.670 61.555 62.100 0.209 0.000 1.003 225 T CB 2.046 71.053 68.868 0.232 0.000 1.084 225 T HN 0.616 nan 8.240 nan 0.000 0.483 226 T N -1.939 112.690 114.554 0.125 0.000 2.916 226 T HA 0.439 4.788 4.350 -0.000 0.000 0.292 226 T C 0.954 175.783 174.700 0.216 0.000 1.055 226 T CA -0.745 61.465 62.100 0.184 0.000 1.009 226 T CB 1.105 70.051 68.868 0.129 0.000 1.118 226 T HN 0.938 nan 8.240 nan 0.000 0.497 227 H N -0.570 118.515 119.070 0.024 0.000 2.495 227 H HA 0.288 4.844 4.556 -0.000 0.000 0.287 227 H C 0.724 176.054 175.328 0.004 0.000 1.033 227 H CA -0.184 55.881 56.048 0.029 0.000 1.307 227 H CB 0.162 29.944 29.762 0.033 0.000 1.401 227 H HN 0.610 nan 8.280 nan 0.000 0.555 228 E N 1.105 121.224 120.200 -0.135 0.000 2.435 228 E HA 0.334 4.684 4.350 -0.000 0.000 0.254 228 E C -0.067 176.449 176.600 -0.141 0.000 1.289 228 E CA -0.066 56.220 56.400 -0.190 0.000 0.983 228 E CB 0.512 30.095 29.700 -0.195 0.000 1.010 228 E HN 0.499 nan 8.360 nan 0.000 0.509 229 A N 1.684 124.403 122.820 -0.168 0.000 2.302 229 A HA 0.393 4.713 4.320 -0.000 0.000 0.285 229 A C -2.189 175.273 177.584 -0.203 0.000 1.105 229 A CA -1.350 50.569 52.037 -0.197 0.000 0.816 229 A CB 0.064 18.951 19.000 -0.188 0.000 1.067 229 A HN 0.396 nan 8.150 nan 0.000 0.489 230 P HA 0.258 nan 4.420 nan 0.000 0.271 230 P C -0.441 176.775 177.300 -0.139 0.000 1.216 230 P CA 0.218 63.140 63.100 -0.297 0.000 0.776 230 P CB 1.064 32.458 31.700 -0.511 0.000 0.881 231 S N -0.064 115.579 115.700 -0.094 0.000 2.565 231 S HA 0.305 4.775 4.470 -0.000 0.000 0.269 231 S C 0.853 175.438 174.600 -0.025 0.000 1.153 231 S CA -0.086 58.086 58.200 -0.048 0.000 0.835 231 S CB 0.924 64.093 63.200 -0.053 0.000 1.122 231 S HN 0.380 nan 8.310 nan 0.000 0.462 232 S N 0.611 116.314 115.700 0.006 0.000 2.461 232 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 232 S C 1.695 176.306 174.600 0.018 0.000 1.005 232 S CA 0.885 59.102 58.200 0.029 0.000 0.942 232 S CB -0.653 62.599 63.200 0.087 0.000 0.776 232 S HN 0.816 nan 8.310 nan 0.000 0.514 233 Q N 0.994 120.795 119.800 0.002 0.000 2.096 233 Q HA -0.068 4.272 4.340 -0.000 0.000 0.204 233 Q C 2.136 178.128 176.000 -0.013 0.000 0.982 233 Q CA 1.376 57.176 55.803 -0.005 0.000 0.850 233 Q CB -0.298 28.432 28.738 -0.014 0.000 0.901 233 Q HN 0.653 nan 8.270 nan 0.000 0.422 234 L N -0.084 121.124 121.223 -0.026 0.000 2.046 234 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 234 L C 2.226 179.074 176.870 -0.036 0.000 1.077 234 L CA 1.512 56.331 54.840 -0.035 0.000 0.747 234 L CB -0.607 41.420 42.059 -0.055 0.000 0.896 234 L HN 0.450 nan 8.230 nan 0.000 0.432 235 G N -1.296 107.482 108.800 -0.036 0.000 2.394 235 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 235 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 235 G C 1.638 176.522 174.900 -0.027 0.000 1.165 235 G CA 0.670 45.743 45.100 -0.045 0.000 0.784 235 G HN 0.538 nan 8.290 nan 0.000 0.535 236 A N 1.344 124.162 122.820 -0.003 0.000 1.842 236 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 236 A C 2.150 179.731 177.584 -0.005 0.000 1.206 236 A CA 2.073 54.113 52.037 0.006 0.000 0.630 236 A CB -0.641 18.369 19.000 0.018 0.000 0.839 236 A HN 0.426 nan 8.150 nan 0.000 0.447 237 E N -0.758 119.438 120.200 -0.007 0.000 2.150 237 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 237 E C 2.113 178.707 176.600 -0.010 0.000 0.985 237 E CA 0.583 56.979 56.400 -0.006 0.000 0.814 237 E CB -0.406 29.291 29.700 -0.006 0.000 0.752 237 E HN 0.624 nan 8.360 nan 0.000 0.466 238 G N 2.014 110.803 108.800 -0.018 0.000 2.514 238 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 238 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 238 G C 1.511 176.397 174.900 -0.023 0.000 1.198 238 G CA 0.604 45.690 45.100 -0.024 0.000 0.780 238 G HN 0.167 nan 8.290 nan 0.000 0.565 239 L N 0.612 121.817 121.223 -0.029 0.000 1.989 239 L HA -0.145 4.194 4.340 -0.000 0.000 0.211 239 L C 3.350 180.211 176.870 -0.015 0.000 1.071 239 L CA 1.954 56.778 54.840 -0.027 0.000 0.749 239 L CB -0.674 41.367 42.059 -0.029 0.000 0.890 239 L HN 0.354 nan 8.230 nan 0.000 0.431 240 A N 0.247 123.062 122.820 -0.009 0.000 1.869 240 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 240 A C 2.220 179.802 177.584 -0.004 0.000 1.203 240 A CA 2.431 54.466 52.037 -0.004 0.000 0.638 240 A CB -0.619 18.381 19.000 -0.001 0.000 0.831 240 A HN 0.481 nan 8.150 nan 0.000 0.450 241 K N -0.538 119.861 120.400 -0.002 0.000 2.097 241 K HA -0.012 4.308 4.320 -0.000 0.000 0.206 241 K C 1.977 178.580 176.600 0.005 0.000 1.049 241 K CA 1.194 57.483 56.287 0.003 0.000 0.933 241 K CB -0.389 32.114 32.500 0.005 0.000 0.717 241 K HN 0.496 nan 8.250 nan 0.000 0.442 242 L N 0.588 121.813 121.223 0.003 0.000 1.994 242 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 242 L C 2.271 179.123 176.870 -0.030 0.000 1.071 242 L CA 0.768 55.609 54.840 0.001 0.000 0.745 242 L CB -0.520 41.544 42.059 0.007 0.000 0.892 242 L HN 0.139 nan 8.230 nan 0.000 0.431 243 L N -0.343 120.866 121.223 -0.024 0.000 2.137 243 L HA -0.243 4.096 4.340 -0.000 0.000 0.213 243 L C 2.338 179.195 176.870 -0.023 0.000 1.085 243 L CA 1.690 56.515 54.840 -0.025 0.000 0.760 243 L CB -0.998 41.053 42.059 -0.013 0.000 0.893 243 L HN 0.261 nan 8.230 nan 0.000 0.434 244 L N -1.363 119.852 121.223 -0.013 0.000 2.249 244 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 244 L C 2.631 179.499 176.870 -0.005 0.000 1.090 244 L CA 1.077 55.913 54.840 -0.006 0.000 0.802 244 L CB -0.438 41.621 42.059 0.000 0.000 0.947 244 L HN 0.097 nan 8.230 nan 0.000 0.453 245 R N -0.096 120.402 120.500 -0.004 0.000 2.080 245 R HA -0.113 4.227 4.340 -0.000 0.000 0.236 245 R C -0.159 176.122 176.300 -0.032 0.000 1.137 245 R CA 1.774 57.881 56.100 0.012 0.000 0.943 245 R CB 0.083 30.417 30.300 0.057 0.000 0.846 245 R HN 0.428 nan 8.270 nan 0.000 0.431 246 D N -1.560 118.782 120.400 -0.096 0.000 2.484 246 D HA -0.007 4.632 4.640 -0.000 0.000 0.206 246 D C -0.174 176.066 176.300 -0.101 0.000 1.322 246 D CA 0.106 54.029 54.000 -0.129 0.000 0.913 246 D CB 1.405 42.024 40.800 -0.301 0.000 1.559 246 D HN 0.185 nan 8.370 nan 0.000 0.565 247 S N 1.476 117.145 115.700 -0.051 0.000 2.428 247 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 247 S C 1.892 176.479 174.600 -0.022 0.000 1.014 247 S CA 1.283 59.465 58.200 -0.029 0.000 0.957 247 S CB -0.232 62.961 63.200 -0.012 0.000 0.784 247 S HN 0.427 nan 8.310 nan 0.000 0.499 248 S N 1.805 117.490 115.700 -0.024 0.000 2.465 248 S HA -0.037 4.432 4.470 -0.000 0.000 0.241 248 S C 0.792 175.396 174.600 0.006 0.000 1.000 248 S CA 0.234 58.433 58.200 -0.003 0.000 0.964 248 S CB -1.196 62.006 63.200 0.004 0.000 0.763 248 S HN 0.595 nan 8.310 nan 0.000 0.512 249 L N 3.211 124.421 121.223 -0.021 0.000 2.714 249 L HA -0.028 4.312 4.340 -0.000 0.000 0.301 249 L C 0.595 177.485 176.870 0.033 0.000 1.248 249 L CA 1.266 56.106 54.840 0.001 0.000 0.885 249 L CB 0.158 42.202 42.059 -0.027 0.000 1.143 249 L HN 0.604 nan 8.230 nan 0.000 0.500 250 N N 2.174 120.913 118.700 0.066 0.000 2.039 250 N HA 0.403 5.143 4.740 -0.000 0.000 0.228 250 N C -0.798 174.750 175.510 0.064 0.000 1.369 250 N CA 0.165 53.266 53.050 0.086 0.000 0.806 250 N CB 0.587 39.159 38.487 0.143 0.000 1.190 250 N HN 0.757 nan 8.380 nan 0.000 0.506 251 A N -0.156 122.687 122.820 0.038 0.000 2.609 251 A HA 0.755 5.075 4.320 -0.000 0.000 0.291 251 A C -2.201 175.368 177.584 -0.025 0.000 1.096 251 A CA -0.536 51.467 52.037 -0.056 0.000 0.684 251 A CB 1.188 20.149 19.000 -0.065 0.000 1.282 251 A HN 0.065 nan 8.150 nan 0.000 0.412 252 L N 0.525 121.699 121.223 -0.081 0.000 2.408 252 L HA 0.640 4.979 4.340 -0.000 0.000 0.268 252 L C -0.751 176.048 176.870 -0.117 0.000 0.986 252 L CA -0.537 54.246 54.840 -0.094 0.000 0.820 252 L CB 1.955 43.940 42.059 -0.124 0.000 1.303 252 L HN 0.492 nan 8.230 nan 0.000 0.411 253 V N 2.551 122.361 119.914 -0.173 0.000 2.370 253 V HA 0.410 4.530 4.120 -0.000 0.000 0.283 253 V C -0.363 175.461 176.094 -0.450 0.000 1.023 253 V CA -0.561 61.616 62.300 -0.204 0.000 0.857 253 V CB 1.381 33.155 31.823 -0.082 0.000 0.985 253 V HN 0.798 nan 8.190 nan 0.000 0.443 254 C N 3.452 122.551 119.300 -0.335 0.000 2.329 254 C HA 0.326 4.785 4.460 -0.000 0.000 0.329 254 C C 1.996 176.803 174.990 -0.305 0.000 1.275 254 C CA -0.055 58.736 59.018 -0.378 0.000 1.726 254 C CB 1.250 28.868 27.740 -0.204 0.000 2.291 254 C HN 1.034 nan 8.230 nan 0.000 0.514 255 S N 1.508 116.994 115.700 -0.358 0.000 2.419 255 S HA -0.108 4.361 4.470 -0.000 0.000 0.233 255 S C 0.308 174.934 174.600 0.044 0.000 1.016 255 S CA 1.299 59.458 58.200 -0.069 0.000 0.974 255 S CB -0.263 62.996 63.200 0.098 0.000 0.786 255 S HN 0.897 nan 8.310 nan 0.000 0.492 256 H N -1.000 118.011 119.070 -0.098 0.000 2.980 256 H HA 0.482 5.038 4.556 -0.000 0.000 0.367 256 H C 0.484 175.789 175.328 -0.039 0.000 1.206 256 H CA -0.512 55.514 56.048 -0.036 0.000 1.126 256 H CB 1.498 31.237 29.762 -0.038 0.000 1.838 256 H HN 0.065 nan 8.280 nan 0.000 0.552 257 E N 0.911 121.174 120.200 0.104 0.000 2.107 257 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 257 E C 0.664 177.290 176.600 0.043 0.000 0.982 257 E CA 1.089 57.520 56.400 0.051 0.000 0.809 257 E CB 0.327 30.060 29.700 0.056 0.000 0.756 257 E HN 0.649 nan 8.360 nan 0.000 0.459 258 E N 0.616 120.861 120.200 0.074 0.000 2.085 258 E HA -0.207 4.142 4.350 -0.000 0.000 0.194 258 E C 2.030 178.638 176.600 0.013 0.000 0.994 258 E CA 1.442 57.868 56.400 0.044 0.000 0.801 258 E CB -0.146 29.577 29.700 0.038 0.000 0.743 258 E HN 0.340 nan 8.360 nan 0.000 0.453 259 I N 0.848 121.419 120.570 0.002 0.000 2.163 259 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 259 I C 2.401 178.482 176.117 -0.060 0.000 1.085 259 I CA 1.209 62.484 61.300 -0.042 0.000 1.347 259 I CB -0.347 37.611 38.000 -0.069 0.000 1.044 259 I HN 0.121 nan 8.210 nan 0.000 0.408 260 A N 0.582 123.362 122.820 -0.066 0.000 2.015 260 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 260 A C 2.283 179.796 177.584 -0.118 0.000 1.163 260 A CA 1.158 53.135 52.037 -0.100 0.000 0.646 260 A CB -0.513 18.430 19.000 -0.094 0.000 0.806 260 A HN 0.331 nan 8.150 nan 0.000 0.448 261 I N -0.358 120.156 120.570 -0.093 0.000 2.233 261 I HA -0.136 4.034 4.170 -0.000 0.000 0.243 261 I C 2.721 178.803 176.117 -0.059 0.000 1.093 261 I CA 1.430 62.643 61.300 -0.146 0.000 1.380 261 I CB -1.749 36.206 38.000 -0.074 0.000 1.067 261 I HN 0.364 nan 8.210 nan 0.000 0.413 262 G N 1.068 109.888 108.800 0.033 0.000 2.513 262 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 262 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 262 G C 1.863 176.787 174.900 0.041 0.000 1.160 262 G CA 1.280 46.431 45.100 0.086 0.000 0.767 262 G HN 0.487 nan 8.290 nan 0.000 0.571 263 A N 0.405 123.202 122.820 -0.038 0.000 1.858 263 A HA 0.060 4.379 4.320 -0.000 0.000 0.216 263 A C 2.423 179.945 177.584 -0.103 0.000 1.190 263 A CA 1.478 53.474 52.037 -0.068 0.000 0.617 263 A CB -0.598 18.342 19.000 -0.100 0.000 0.827 263 A HN 0.363 nan 8.150 nan 0.000 0.443 264 L N -1.668 119.442 121.223 -0.188 0.000 1.971 264 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 264 L C 2.522 179.169 176.870 -0.373 0.000 1.072 264 L CA 2.128 56.763 54.840 -0.341 0.000 0.758 264 L CB -0.514 41.273 42.059 -0.453 0.000 0.889 264 L HN 0.407 nan 8.230 nan 0.000 0.433 265 F N 0.604 120.420 119.950 -0.223 0.000 2.154 265 F HA -0.270 4.256 4.527 -0.000 0.000 0.301 265 F C 2.617 178.375 175.800 -0.069 0.000 1.087 265 F CA 1.792 59.718 58.000 -0.125 0.000 1.274 265 F CB -0.637 38.343 39.000 -0.033 0.000 1.009 265 F HN 0.227 nan 8.300 nan 0.000 0.485 266 E N -0.650 119.624 120.200 0.123 0.000 2.152 266 E HA -0.115 4.234 4.350 -0.000 0.000 0.192 266 E C 2.250 178.880 176.600 0.050 0.000 0.983 266 E CA 1.086 57.530 56.400 0.073 0.000 0.818 266 E CB -0.498 29.224 29.700 0.037 0.000 0.758 266 E HN 0.321 nan 8.360 nan 0.000 0.467 267 C N 0.114 119.411 119.300 -0.006 0.000 2.413 267 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 267 C C 2.333 177.398 174.990 0.125 0.000 1.228 267 C CA 1.314 60.336 59.018 0.007 0.000 1.731 267 C CB -1.426 26.268 27.740 -0.077 0.000 2.042 267 C HN 0.609 nan 8.230 nan 0.000 0.468 268 H N -0.302 118.817 119.070 0.081 0.000 2.357 268 H HA -0.225 4.331 4.556 -0.000 0.000 0.296 268 H C 2.568 177.944 175.328 0.080 0.000 1.108 268 H CA 1.644 57.754 56.048 0.104 0.000 1.273 268 H CB -0.150 29.719 29.762 0.178 0.000 1.367 268 H HN 0.421 nan 8.280 nan 0.000 0.498 269 R N 1.037 121.654 120.500 0.194 0.000 2.096 269 R HA -0.062 4.277 4.340 -0.000 0.000 0.235 269 R C 1.680 178.027 176.300 0.079 0.000 1.127 269 R CA 1.226 57.391 56.100 0.109 0.000 0.968 269 R CB 0.158 30.501 30.300 0.072 0.000 0.861 269 R HN 0.321 nan 8.270 nan 0.000 0.440 270 R N -0.136 120.410 120.500 0.076 0.000 2.334 270 R HA 0.100 4.439 4.340 -0.000 0.000 0.216 270 R C 0.428 176.761 176.300 0.056 0.000 0.905 270 R CA 0.470 56.601 56.100 0.052 0.000 1.064 270 R CB 0.712 31.035 30.300 0.038 0.000 1.046 270 R HN 0.025 nan 8.270 nan 0.000 0.508 271 V N 1.129 121.091 119.914 0.080 0.000 4.654 271 V HA -0.205 3.915 4.120 -0.000 0.000 0.261 271 V C -0.122 176.013 176.094 0.069 0.000 0.471 271 V CA 0.707 63.053 62.300 0.077 0.000 0.802 271 V CB -1.676 30.177 31.823 0.051 0.000 0.768 271 V HN 0.284 nan 8.190 nan 0.000 1.286 272 L N 1.334 122.599 121.223 0.070 0.000 2.363 272 L HA 0.347 4.686 4.340 -0.000 0.000 0.286 272 L C 1.056 177.966 176.870 0.067 0.000 1.106 272 L CA -0.021 54.850 54.840 0.052 0.000 0.859 272 L CB 0.611 42.686 42.059 0.028 0.000 1.223 272 L HN 0.325 nan 8.230 nan 0.000 0.446 273 K N 2.183 122.620 120.400 0.062 0.000 2.586 273 K HA 0.019 4.339 4.320 -0.000 0.000 0.280 273 K C -0.431 176.182 176.600 0.020 0.000 0.972 273 K CA 0.205 56.525 56.287 0.055 0.000 1.040 273 K CB 0.755 33.282 32.500 0.045 0.000 0.870 273 K HN 0.264 nan 8.250 nan 0.000 0.497 274 V N 6.505 126.418 119.914 -0.003 0.000 2.407 274 V HA 0.183 4.303 4.120 -0.000 0.000 0.291 274 V C -1.483 174.561 176.094 -0.083 0.000 1.018 274 V CA -1.064 61.192 62.300 -0.072 0.000 0.842 274 V CB 1.733 33.485 31.823 -0.119 0.000 0.996 274 V HN 0.691 nan 8.190 nan 0.000 0.426 275 P HA 0.070 nan 4.420 nan 0.000 0.267 275 P C 1.142 178.464 177.300 0.036 0.000 1.289 275 P CA 0.251 63.284 63.100 -0.112 0.000 0.866 275 P CB 0.306 31.906 31.700 -0.165 0.000 1.309 276 T N -4.531 110.075 114.554 0.086 0.000 3.118 276 T HA 0.011 4.361 4.350 -0.000 0.000 0.260 276 T C 1.025 175.798 174.700 0.121 0.000 1.139 276 T CA 0.800 62.988 62.100 0.146 0.000 1.085 276 T CB -0.353 68.573 68.868 0.096 0.000 0.934 276 T HN -0.048 nan 8.240 nan 0.000 0.518 277 D N 0.336 120.780 120.400 0.072 0.000 2.716 277 D HA 0.353 4.993 4.640 -0.000 0.000 0.273 277 D C 0.314 176.638 176.300 0.040 0.000 1.024 277 D CA 0.220 54.256 54.000 0.060 0.000 0.944 277 D CB 0.960 41.783 40.800 0.038 0.000 1.186 277 D HN 0.392 nan 8.370 nan 0.000 0.485 278 I N 1.052 121.612 120.570 -0.017 0.000 2.499 278 I HA 0.404 4.573 4.170 -0.000 0.000 0.288 278 I C -0.708 175.280 176.117 -0.216 0.000 1.048 278 I CA -0.783 60.468 61.300 -0.081 0.000 1.062 278 I CB 2.327 40.287 38.000 -0.066 0.000 1.238 278 I HN -0.152 nan 8.210 nan 0.000 0.426 279 A N 7.347 129.914 122.820 -0.422 0.000 2.293 279 A HA 0.869 5.189 4.320 -0.000 0.000 0.302 279 A C -0.644 176.714 177.584 -0.377 0.000 1.119 279 A CA -0.327 51.322 52.037 -0.647 0.000 0.823 279 A CB 0.687 18.760 19.000 -1.544 0.000 1.097 279 A HN 0.654 nan 8.150 nan 0.000 0.491 280 I N 1.400 121.792 120.570 -0.296 0.000 2.647 280 I HA 0.512 4.682 4.170 -0.000 0.000 0.295 280 I C -0.840 175.193 176.117 -0.140 0.000 1.078 280 I CA -0.364 60.819 61.300 -0.195 0.000 1.048 280 I CB 2.013 39.906 38.000 -0.178 0.000 1.239 280 I HN 0.627 nan 8.210 nan 0.000 0.421 281 I N 5.427 125.938 120.570 -0.098 0.000 2.571 281 I HA 0.375 4.545 4.170 -0.000 0.000 0.289 281 I C -1.218 174.869 176.117 -0.050 0.000 1.115 281 I CA -0.337 60.939 61.300 -0.041 0.000 1.045 281 I CB 1.665 39.686 38.000 0.035 0.000 1.238 281 I HN 0.708 nan 8.210 nan 0.000 0.424 282 C N 7.230 126.506 119.300 -0.039 0.000 2.358 282 C HA 0.442 4.902 4.460 -0.000 0.000 0.342 282 C C 1.025 176.008 174.990 -0.012 0.000 1.234 282 C CA -0.502 58.491 59.018 -0.042 0.000 1.969 282 C CB 1.066 28.785 27.740 -0.035 0.000 2.346 282 C HN 0.836 nan 8.230 nan 0.000 0.525 283 L N 3.012 124.233 121.223 -0.004 0.000 2.592 283 L HA 0.391 4.731 4.340 -0.000 0.000 0.227 283 L C 1.143 178.102 176.870 0.148 0.000 1.127 283 L CA 1.209 56.077 54.840 0.047 0.000 0.884 283 L CB -0.823 41.270 42.059 0.058 0.000 1.065 283 L HN 0.849 nan 8.230 nan 0.000 0.457 284 E N -0.640 119.631 120.200 0.119 0.000 3.124 284 E HA 0.249 4.599 4.350 -0.000 0.000 0.331 284 E C -0.120 176.552 176.600 0.120 0.000 1.139 284 E CA -0.169 56.373 56.400 0.237 0.000 0.949 284 E CB 0.212 30.004 29.700 0.153 0.000 1.423 284 E HN 0.168 nan 8.360 nan 0.000 0.388 285 G N 0.870 109.711 108.800 0.067 0.000 2.572 285 G HA2 0.460 4.420 3.960 -0.000 0.000 0.261 285 G HA3 0.460 4.420 3.960 -0.000 0.000 0.261 285 G C 0.023 174.945 174.900 0.037 0.000 1.197 285 G CA 0.225 45.345 45.100 0.034 0.000 0.870 285 G HN 0.335 nan 8.290 nan 0.000 0.548 286 S N -1.277 114.447 115.700 0.041 0.000 2.806 286 S HA 0.737 5.207 4.470 -0.000 0.000 0.306 286 S C 0.536 175.175 174.600 0.066 0.000 1.167 286 S CA 0.261 58.488 58.200 0.045 0.000 0.847 286 S CB 0.934 64.183 63.200 0.081 0.000 1.216 286 S HN 1.509 nan 8.310 nan 0.000 0.532 290 E N 0.121 120.337 120.200 0.028 0.000 2.219 290 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 290 E C 0.955 177.479 176.600 -0.125 0.000 0.998 290 E CA 1.142 57.523 56.400 -0.032 0.000 0.818 290 E CB -0.064 29.648 29.700 0.020 0.000 0.741 290 E HN 0.640 nan 8.360 nan 0.000 0.477 291 H N -1.082 117.997 119.070 0.015 0.000 2.475 291 H HA 0.402 4.958 4.556 -0.000 0.000 0.276 291 H C -0.108 175.243 175.328 0.037 0.000 1.126 291 H CA 0.020 56.088 56.048 0.032 0.000 1.023 291 H CB 0.966 30.750 29.762 0.037 0.000 1.669 291 H HN 0.183 nan 8.280 nan 0.000 0.573 292 A N 0.096 122.958 122.820 0.071 0.000 2.250 292 A HA 0.429 4.749 4.320 -0.000 0.000 0.283 292 A C -1.057 176.590 177.584 0.105 0.000 1.206 292 A CA -0.291 51.763 52.037 0.028 0.000 0.840 292 A CB 0.378 19.318 19.000 -0.099 0.000 1.220 292 A HN 0.440 nan 8.150 nan 0.000 0.505 293 Y N -0.383 119.901 120.300 -0.026 0.000 2.354 293 Y HA 0.522 5.072 4.550 -0.000 0.000 0.330 293 Y C -2.735 173.226 175.900 0.101 0.000 1.011 293 Y CA -2.179 55.944 58.100 0.038 0.000 1.099 293 Y CB 1.797 40.305 38.460 0.081 0.000 1.179 293 Y HN 0.459 nan 8.280 nan 0.000 0.442 294 P HA 0.091 nan 4.420 nan 0.000 0.269 294 P C -0.785 176.385 177.300 -0.217 0.000 1.209 294 P CA 0.054 62.811 63.100 -0.571 0.000 0.776 294 P CB 0.700 32.132 31.700 -0.447 0.000 0.876 295 S N 2.213 117.845 115.700 -0.114 0.000 2.573 295 S HA 0.324 4.793 4.470 -0.000 0.000 0.277 295 S C -0.107 174.430 174.600 -0.104 0.000 1.346 295 S CA -0.466 57.682 58.200 -0.087 0.000 1.034 295 S CB -0.326 62.822 63.200 -0.087 0.000 0.879 295 S HN 0.259 nan 8.310 nan 0.000 0.528 296 L N -0.500 120.667 121.223 -0.093 0.000 2.341 296 L HA 0.582 4.921 4.340 -0.000 0.000 0.278 296 L C 0.152 176.986 176.870 -0.060 0.000 1.005 296 L CA -0.932 53.855 54.840 -0.089 0.000 0.818 296 L CB 0.245 42.238 42.059 -0.111 0.000 1.259 296 L HN 0.593 nan 8.230 nan 0.000 0.418 297 T N 2.504 117.034 114.554 -0.040 0.000 2.822 297 T HA 0.383 4.733 4.350 -0.000 0.000 0.288 297 T C 0.432 175.124 174.700 -0.013 0.000 0.991 297 T CA 0.800 62.895 62.100 -0.008 0.000 1.176 297 T CB -0.278 68.630 68.868 0.065 0.000 0.951 297 T HN 1.004 nan 8.240 nan 0.000 0.526 298 S N 2.069 117.754 115.700 -0.024 0.000 2.625 298 S HA 0.774 5.244 4.470 -0.000 0.000 0.271 298 S C -1.034 173.543 174.600 -0.038 0.000 1.161 298 S CA -0.871 57.315 58.200 -0.023 0.000 0.820 298 S CB 1.551 64.736 63.200 -0.027 0.000 1.137 298 S HN 0.875 nan 8.310 nan 0.000 0.470 299 A N 0.885 123.674 122.820 -0.053 0.000 2.301 299 A HA 0.755 5.075 4.320 -0.000 0.000 0.312 299 A C -0.135 177.278 177.584 -0.284 0.000 1.182 299 A CA -0.498 51.463 52.037 -0.127 0.000 0.826 299 A CB 0.301 19.168 19.000 -0.222 0.000 1.134 299 A HN 0.809 nan 8.150 nan 0.000 0.501 300 E N 0.416 120.384 120.200 -0.386 0.000 2.299 300 E HA 0.699 5.049 4.350 -0.000 0.000 0.265 300 E C -1.578 174.618 176.600 -0.673 0.000 0.911 300 E CA -0.316 55.852 56.400 -0.387 0.000 0.789 300 E CB 1.974 31.567 29.700 -0.179 0.000 1.246 300 E HN 0.582 nan 8.360 nan 0.000 0.427 301 F N 0.032 119.843 119.950 -0.232 0.000 2.629 301 F HA 0.264 4.791 4.527 -0.000 0.000 0.316 301 F C -0.204 175.321 175.800 -0.459 0.000 1.081 301 F CA -0.992 56.776 58.000 -0.387 0.000 0.954 301 F CB 1.479 40.030 39.000 -0.749 0.000 1.337 301 F HN 0.246 nan 8.300 nan 0.000 0.474 302 D N 0.380 120.688 120.400 -0.155 0.000 2.483 302 D HA 0.213 4.852 4.640 -0.000 0.000 0.281 302 D C 0.087 176.400 176.300 0.023 0.000 1.174 302 D CA -0.247 53.712 54.000 -0.068 0.000 0.938 302 D CB 0.006 40.806 40.800 -0.001 0.000 1.002 302 D HN 0.347 nan 8.370 nan 0.000 0.501 303 Y N 1.249 121.667 120.300 0.197 0.000 2.373 303 Y HA -0.019 4.531 4.550 -0.000 0.000 0.293 303 Y C 2.616 178.663 175.900 0.245 0.000 1.129 303 Y CA 1.263 59.515 58.100 0.254 0.000 1.226 303 Y CB -0.868 37.768 38.460 0.293 0.000 1.000 303 Y HN 0.477 nan 8.280 nan 0.000 0.549 304 E N 1.629 122.024 120.200 0.324 0.000 2.070 304 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 304 E C 1.575 178.261 176.600 0.143 0.000 1.004 304 E CA 1.405 57.928 56.400 0.204 0.000 0.805 304 E CB -0.648 29.149 29.700 0.161 0.000 0.744 304 E HN 0.483 nan 8.360 nan 0.000 0.451 308 T N 1.395 115.962 114.554 0.020 0.000 2.746 308 T HA -0.006 4.344 4.350 -0.000 0.000 0.267 308 T C 2.077 176.810 174.700 0.055 0.000 1.039 308 T CA 1.609 63.719 62.100 0.017 0.000 1.142 308 T CB -0.215 68.659 68.868 0.010 0.000 0.866 308 T HN 0.273 nan 8.240 nan 0.000 0.444 309 K N 1.547 122.003 120.400 0.093 0.000 2.097 309 K HA 0.146 4.466 4.320 -0.000 0.000 0.205 309 K C 2.860 179.538 176.600 0.131 0.000 1.050 309 K CA 1.102 57.448 56.287 0.098 0.000 0.938 309 K CB -0.541 32.019 32.500 0.100 0.000 0.718 309 K HN 0.431 nan 8.250 nan 0.000 0.442 310 A N 2.091 125.041 122.820 0.217 0.000 1.851 310 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 310 A C 2.504 180.267 177.584 0.300 0.000 1.195 310 A CA 2.244 54.458 52.037 0.295 0.000 0.622 310 A CB -0.913 18.370 19.000 0.471 0.000 0.831 310 A HN 0.320 nan 8.150 nan 0.000 0.444 311 A N -0.466 122.530 122.820 0.292 0.000 1.903 311 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 311 A C 1.959 179.518 177.584 -0.042 0.000 1.191 311 A CA 2.033 54.045 52.037 -0.043 0.000 0.638 311 A CB -0.749 18.057 19.000 -0.323 0.000 0.823 311 A HN 0.675 nan 8.150 nan 0.000 0.451 312 E N -0.623 119.575 120.200 -0.004 0.000 2.038 312 E HA -0.220 4.129 4.350 -0.000 0.000 0.195 312 E C 2.589 179.190 176.600 0.002 0.000 1.000 312 E CA 1.841 58.237 56.400 -0.007 0.000 0.803 312 E CB -0.278 29.428 29.700 0.010 0.000 0.750 312 E HN 0.663 nan 8.360 nan 0.000 0.448 313 K N 1.336 121.754 120.400 0.030 0.000 2.074 313 K HA -0.149 4.170 4.320 -0.000 0.000 0.209 313 K C 1.919 178.523 176.600 0.007 0.000 1.048 313 K CA 1.461 57.764 56.287 0.026 0.000 0.926 313 K CB -1.043 31.484 32.500 0.044 0.000 0.713 313 K HN 0.105 nan 8.250 nan 0.000 0.444 314 L N -0.020 121.207 121.223 0.006 0.000 2.044 314 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 314 L C 3.267 180.083 176.870 -0.090 0.000 1.075 314 L CA 1.418 56.237 54.840 -0.035 0.000 0.747 314 L CB -0.633 41.415 42.059 -0.017 0.000 0.903 314 L HN 0.473 nan 8.230 nan 0.000 0.435 315 L N -0.624 120.527 121.223 -0.119 0.000 1.990 315 L HA -0.315 4.025 4.340 -0.000 0.000 0.213 315 L C 2.765 179.602 176.870 -0.054 0.000 1.072 315 L CA 2.947 57.711 54.840 -0.127 0.000 0.755 315 L CB -2.726 39.272 42.059 -0.101 0.000 0.889 315 L HN 0.660 nan 8.230 nan 0.000 0.432 316 H N -1.951 117.101 119.070 -0.030 0.000 2.543 316 H HA 0.359 4.914 4.556 -0.000 0.000 0.286 316 H C 2.507 177.829 175.328 -0.009 0.000 1.037 316 H CA 2.278 58.320 56.048 -0.010 0.000 1.250 316 H CB -0.541 29.220 29.762 -0.002 0.000 1.373 316 H HN 1.019 nan 8.280 nan 0.000 0.580 317 A N 0.691 123.499 122.820 -0.021 0.000 1.843 317 A HA 0.236 4.555 4.320 -0.000 0.000 0.213 317 A C 2.896 180.471 177.584 -0.015 0.000 1.202 317 A CA 2.432 54.459 52.037 -0.017 0.000 0.607 317 A CB -1.206 17.778 19.000 -0.026 0.000 0.847 317 A HN 1.119 nan 8.150 nan 0.000 0.445 318 I N -0.045 120.509 120.570 -0.027 0.000 2.286 318 I HA 0.210 4.380 4.170 -0.000 0.000 0.248 318 I C 1.884 178.012 176.117 0.017 0.000 1.115 318 I CA 2.324 63.621 61.300 -0.005 0.000 1.392 318 I CB -2.283 35.713 38.000 -0.007 0.000 1.065 318 I HN 0.690 nan 8.210 nan 0.000 0.418 322 P HA 0.620 nan 4.420 nan 0.000 0.267 322 P C 0.607 177.913 177.300 0.010 0.000 1.201 322 P CA 1.182 64.288 63.100 0.009 0.000 0.775 322 P CB 0.503 32.208 31.700 0.009 0.000 0.854 323 E N -1.111 119.096 120.200 0.011 0.000 2.583 323 E HA 0.494 4.844 4.350 -0.000 0.000 0.213 323 E C 0.576 177.185 176.600 0.016 0.000 0.989 323 E CA 1.258 57.666 56.400 0.013 0.000 0.991 323 E CB 0.015 29.724 29.700 0.015 0.000 1.040 323 E HN 1.162 nan 8.360 nan 0.000 0.481 327 T N -0.213 114.358 114.554 0.029 0.000 3.751 327 T HA 0.460 4.810 4.350 -0.000 0.000 0.240 327 T C 0.013 174.739 174.700 0.042 0.000 1.004 327 T CA 0.507 62.628 62.100 0.036 0.000 1.645 327 T CB 0.159 69.049 68.868 0.038 0.000 0.763 327 T HN 0.867 nan 8.240 nan 0.000 0.625 331 F N -0.473 119.424 119.950 -0.090 0.000 2.713 331 F HA 0.853 5.379 4.527 -0.000 0.000 0.311 331 F C -1.529 174.114 175.800 -0.261 0.000 1.141 331 F CA -1.525 56.292 58.000 -0.306 0.000 0.939 331 F CB 1.421 40.059 39.000 -0.604 0.000 1.325 331 F HN 0.383 nan 8.300 nan 0.000 0.453 332 K N 2.763 122.959 120.400 -0.339 0.000 2.270 332 K HA 0.448 4.768 4.320 -0.000 0.000 0.255 332 K C -1.318 175.170 176.600 -0.187 0.000 0.936 332 K CA -0.607 55.467 56.287 -0.355 0.000 0.809 332 K CB 2.651 35.018 32.500 -0.222 0.000 1.131 332 K HN 0.913 nan 8.250 nan 0.000 0.427 333 L N 3.880 124.985 121.223 -0.196 0.000 2.358 333 L HA 0.115 4.455 4.340 -0.000 0.000 0.274 333 L C -0.307 176.487 176.870 -0.127 0.000 1.136 333 L CA -0.562 54.228 54.840 -0.083 0.000 0.970 333 L CB 0.158 42.172 42.059 -0.075 0.000 1.314 333 L HN 0.322 nan 8.230 nan 0.000 0.427 334 K N 4.819 125.159 120.400 -0.102 0.000 2.319 334 K HA 0.013 4.332 4.320 -0.000 0.000 0.277 334 K C -0.031 176.519 176.600 -0.083 0.000 1.111 334 K CA 0.222 56.456 56.287 -0.088 0.000 1.093 334 K CB -0.177 32.280 32.500 -0.072 0.000 0.910 334 K HN 0.487 nan 8.250 nan 0.000 0.452 335 R N 3.324 123.768 120.500 -0.093 0.000 2.248 335 R HA 0.183 4.523 4.340 -0.000 0.000 0.328 335 R C 0.625 176.914 176.300 -0.018 0.000 1.067 335 R CA 0.020 56.083 56.100 -0.061 0.000 0.924 335 R CB 0.684 30.941 30.300 -0.071 0.000 1.013 335 R HN 0.512 nan 8.270 nan 0.000 0.454 336 R N 1.529 122.028 120.500 -0.000 0.000 3.328 336 R HA 0.491 4.831 4.340 -0.000 0.000 0.232 336 R C 0.860 177.155 176.300 -0.007 0.000 1.606 336 R CA -0.575 55.515 56.100 -0.017 0.000 1.025 336 R CB -0.070 30.202 30.300 -0.047 0.000 1.701 336 R HN 0.466 nan 8.270 nan 0.000 0.526 337 A N 0.828 123.624 122.820 -0.039 0.000 1.883 337 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 337 A C 2.018 179.565 177.584 -0.061 0.000 1.186 337 A CA 2.313 54.320 52.037 -0.049 0.000 0.624 337 A CB -1.048 17.896 19.000 -0.093 0.000 0.822 337 A HN 0.706 nan 8.150 nan 0.000 0.444 338 S N -0.636 115.007 115.700 -0.094 0.000 2.584 338 S HA -0.050 4.420 4.470 -0.000 0.000 0.240 338 S C 1.134 175.627 174.600 -0.179 0.000 0.975 338 S CA 1.545 59.658 58.200 -0.144 0.000 0.949 338 S CB -0.873 62.233 63.200 -0.157 0.000 0.761 338 S HN 0.885 nan 8.310 nan 0.000 0.536 339 T N -2.251 112.259 114.554 -0.074 0.000 3.231 339 T HA 0.709 5.059 4.350 -0.000 0.000 0.292 339 T C 0.290 175.073 174.700 0.139 0.000 1.001 339 T CA -0.021 62.041 62.100 -0.064 0.000 0.920 339 T CB 0.256 69.133 68.868 0.015 0.000 1.140 339 T HN 0.468 nan 8.240 nan 0.000 0.525 340 A N 1.499 124.390 122.820 0.117 0.000 2.257 340 A HA 0.836 5.155 4.320 -0.000 0.000 0.289 340 A C -0.251 177.442 177.584 0.182 0.000 1.095 340 A CA -0.951 51.170 52.037 0.139 0.000 0.836 340 A CB 0.482 19.528 19.000 0.076 0.000 1.111 340 A HN 0.761 nan 8.150 nan 0.000 0.497 341 I N 0.976 121.616 120.570 0.116 0.000 2.586 341 I HA 0.371 4.541 4.170 -0.000 0.000 0.288 341 I C -1.466 174.675 176.117 0.040 0.000 1.147 341 I CA -0.493 60.852 61.300 0.074 0.000 1.047 341 I CB 1.689 39.696 38.000 0.012 0.000 1.244 341 I HN 0.795 nan 8.210 nan 0.000 0.429 342 N N 0.000 118.720 118.700 0.033 0.000 1.763 342 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 342 N CA 0.000 53.064 53.050 0.023 0.000 0.885 342 N CB 0.000 38.503 38.487 0.027 0.000 1.341 342 N HN 0.000 nan 8.380 nan 0.000 0.667