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 2xto_1_A DATA FIRST_RESID 21 DATA SEQUENCE SELRIILVGK TGTGKSAAGN SILRKQAFES KLGSQTLTKT CSKSQGSWGN DATA SEQUENCE REIVIIDTPD MFSWKDHCEA LYKEVQRCYL LSAPGPHVLL LVTQLGRYTS DATA SEQUENCE QDQQAAQRVK EIFGEDAMGH TIVLFTHKED LNGGSLMDYM HDSDNKALSK DATA SEQUENCE LVAACGGRIC AFNNRAEGSN QDDQVKELMD CIEDLLMEKN GDHYTNGLYS DATA SEQUENCE LIQXXXXXXX XXXXRVKEFK QSLIKYMETQ RSYTA 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.607 174.600 0.012 0.000 1.055 21 S CA 0.000 58.217 58.200 0.028 0.000 1.107 21 S CB 0.000 63.212 63.200 0.020 0.000 0.593 22 E N 1.235 121.456 120.200 0.034 0.000 2.392 22 E HA 0.511 4.845 4.350 -0.026 0.000 0.256 22 E C -0.390 176.217 176.600 0.012 0.000 1.145 22 E CA -0.536 55.884 56.400 0.033 0.000 0.929 22 E CB 0.730 30.460 29.700 0.050 0.000 0.998 22 E HN 0.267 nan 8.360 nan 0.000 0.442 23 L N 1.069 122.292 121.223 0.001 0.000 2.313 23 L HA 0.365 4.690 4.340 -0.026 0.000 0.283 23 L C -0.817 176.135 176.870 0.136 0.000 1.013 23 L CA -0.371 54.456 54.840 -0.021 0.000 0.816 23 L CB 1.059 43.074 42.059 -0.073 0.000 1.236 23 L HN 0.456 nan 8.230 nan 0.000 0.419 24 R N 6.219 126.917 120.500 0.330 0.000 2.265 24 R HA 0.592 4.917 4.340 -0.026 0.000 0.328 24 R C -1.145 175.190 176.300 0.059 0.000 0.969 24 R CA -0.459 55.720 56.100 0.131 0.000 0.832 24 R CB 1.192 31.501 30.300 0.015 0.000 1.139 24 R HN 0.597 nan 8.270 nan 0.000 0.457 25 I N 4.785 125.363 120.570 0.012 0.000 2.406 25 I HA 0.394 4.549 4.170 -0.026 0.000 0.290 25 I C -0.184 175.884 176.117 -0.082 0.000 0.999 25 I CA -0.691 60.588 61.300 -0.035 0.000 1.124 25 I CB 1.896 39.881 38.000 -0.025 0.000 1.289 25 I HN 0.425 nan 8.210 nan 0.000 0.441 26 I N 6.981 127.466 120.570 -0.142 0.000 2.355 26 I HA 0.334 4.488 4.170 -0.026 0.000 0.288 26 I C -0.459 175.543 176.117 -0.192 0.000 0.999 26 I CA -0.603 60.585 61.300 -0.187 0.000 1.163 26 I CB 1.398 39.219 38.000 -0.298 0.000 1.316 26 I HN 0.314 nan 8.210 nan 0.000 0.454 27 L N 7.632 128.743 121.223 -0.187 0.000 2.319 27 L HA 0.485 4.810 4.340 -0.026 0.000 0.280 27 L C 0.071 176.859 176.870 -0.135 0.000 1.099 27 L CA -0.483 54.248 54.840 -0.181 0.000 0.828 27 L CB 0.812 42.731 42.059 -0.234 0.000 1.150 27 L HN 0.424 nan 8.230 nan 0.000 0.442 28 V N 0.097 119.951 119.914 -0.100 0.000 3.158 28 V HA 1.106 5.210 4.120 -0.026 0.000 0.311 28 V C 0.077 176.156 176.094 -0.025 0.000 1.181 28 V CA -0.184 62.102 62.300 -0.024 0.000 1.054 28 V CB 1.469 33.306 31.823 0.024 0.000 1.085 28 V HN 0.981 nan 8.190 nan 0.000 0.446 29 G N 0.264 109.076 108.800 0.018 0.000 2.381 29 G HA2 0.074 4.019 3.960 -0.026 0.000 0.672 29 G HA3 0.074 4.019 3.960 -0.026 0.000 0.672 29 G C -0.755 174.155 174.900 0.017 0.000 1.324 29 G CA -0.384 44.724 45.100 0.014 0.000 0.975 29 G HN 1.207 nan 8.290 nan 0.000 0.593 30 K N -0.041 120.367 120.400 0.013 0.000 2.518 30 K HA 0.332 4.637 4.320 -0.026 0.000 0.276 30 K C 0.724 177.335 176.600 0.019 0.000 0.974 30 K CA 0.723 57.018 56.287 0.014 0.000 0.986 30 K CB -0.007 32.487 32.500 -0.009 0.000 0.901 30 K HN 0.575 nan 8.250 nan 0.000 0.497 31 T N 2.093 116.668 114.554 0.035 0.000 2.916 31 T HA 0.226 4.560 4.350 -0.026 0.000 0.303 31 T C 0.816 175.539 174.700 0.038 0.000 1.025 31 T CA 0.600 62.723 62.100 0.038 0.000 1.142 31 T CB 0.786 69.699 68.868 0.075 0.000 0.947 31 T HN 0.832 nan 8.240 nan 0.000 0.544 32 G N 2.310 111.132 108.800 0.037 0.000 2.149 32 G HA2 -0.294 3.650 3.960 -0.026 0.000 0.235 32 G HA3 -0.294 3.650 3.960 -0.026 0.000 0.235 32 G C 0.755 175.691 174.900 0.059 0.000 1.018 32 G CA 0.486 45.615 45.100 0.048 0.000 0.728 32 G HN 1.007 nan 8.290 nan 0.000 0.508 33 T N -3.439 111.146 114.554 0.053 0.000 3.037 33 T HA 0.466 4.801 4.350 -0.026 0.000 0.252 33 T C 2.003 176.766 174.700 0.106 0.000 1.073 33 T CA 1.426 63.569 62.100 0.071 0.000 1.091 33 T CB 0.700 69.593 68.868 0.041 0.000 0.935 33 T HN 2.114 nan 8.240 nan 0.000 0.488 34 G N 2.408 111.252 108.800 0.072 0.000 2.155 34 G HA2 -0.174 3.770 3.960 -0.026 0.000 0.135 34 G HA3 -0.174 3.770 3.960 -0.026 0.000 0.135 34 G C 0.653 175.576 174.900 0.038 0.000 1.023 34 G CA 0.168 45.313 45.100 0.075 0.000 0.688 34 G HN 0.638 nan 8.290 nan 0.000 0.499 35 K N -0.179 120.217 120.400 -0.007 0.000 2.103 35 K HA 0.078 4.383 4.320 -0.026 0.000 0.204 35 K C 2.132 178.691 176.600 -0.068 0.000 1.052 35 K CA 1.534 57.786 56.287 -0.058 0.000 0.945 35 K CB -0.343 32.095 32.500 -0.103 0.000 0.722 35 K HN 0.179 nan 8.250 nan 0.000 0.443 36 S N 1.764 117.431 115.700 -0.055 0.000 2.368 36 S HA -0.093 4.361 4.470 -0.026 0.000 0.225 36 S C 2.296 176.981 174.600 0.140 0.000 1.030 36 S CA 1.249 59.442 58.200 -0.011 0.000 0.999 36 S CB -0.346 62.873 63.200 0.031 0.000 0.844 36 S HN 0.547 nan 8.310 nan 0.000 0.459 37 A N 1.563 124.446 122.820 0.104 0.000 1.933 37 A HA 0.124 4.429 4.320 -0.026 0.000 0.218 37 A C 2.351 180.029 177.584 0.156 0.000 1.175 37 A CA 1.646 53.755 52.037 0.119 0.000 0.628 37 A CB -1.032 18.016 19.000 0.081 0.000 0.814 37 A HN 0.511 nan 8.150 nan 0.000 0.444 38 A N -0.370 122.536 122.820 0.143 0.000 1.902 38 A HA 0.110 4.415 4.320 -0.026 0.000 0.217 38 A C 2.427 180.136 177.584 0.208 0.000 1.181 38 A CA 1.921 54.075 52.037 0.194 0.000 0.623 38 A CB -1.431 17.583 19.000 0.024 0.000 0.818 38 A HN 0.747 nan 8.150 nan 0.000 0.443 39 G N 0.124 109.030 108.800 0.177 0.000 2.440 39 G HA2 -0.306 3.639 3.960 -0.026 0.000 0.218 39 G HA3 -0.306 3.639 3.960 -0.026 0.000 0.218 39 G C 1.407 176.519 174.900 0.353 0.000 1.154 39 G CA 1.136 46.436 45.100 0.333 0.000 0.767 39 G HN 0.550 nan 8.290 nan 0.000 0.552 40 N N 0.774 119.650 118.700 0.294 0.000 2.188 40 N HA -0.063 4.662 4.740 -0.026 0.000 0.184 40 N C 2.500 178.081 175.510 0.118 0.000 1.018 40 N CA 1.213 54.355 53.050 0.155 0.000 0.858 40 N CB -0.381 38.177 38.487 0.119 0.000 0.989 40 N HN 0.208 nan 8.380 nan 0.000 0.426 41 S N 0.999 116.787 115.700 0.145 0.000 2.368 41 S HA 0.058 4.512 4.470 -0.026 0.000 0.224 41 S C 2.101 176.767 174.600 0.110 0.000 1.029 41 S CA 0.536 58.787 58.200 0.085 0.000 0.988 41 S CB -0.052 63.173 63.200 0.042 0.000 0.838 41 S HN 0.230 nan 8.310 nan 0.000 0.462 42 I N 1.133 121.830 120.570 0.211 0.000 2.163 42 I HA -0.133 4.022 4.170 -0.026 0.000 0.240 42 I C 1.840 178.042 176.117 0.142 0.000 1.081 42 I CA 1.126 62.526 61.300 0.165 0.000 1.353 42 I CB -0.261 37.833 38.000 0.156 0.000 1.054 42 I HN 0.203 nan 8.210 nan 0.000 0.407 43 L N -0.036 121.270 121.223 0.138 0.000 2.376 43 L HA 0.002 4.326 4.340 -0.026 0.000 0.219 43 L C 0.598 177.525 176.870 0.095 0.000 1.133 43 L CA 0.337 55.243 54.840 0.110 0.000 0.816 43 L CB -0.302 41.793 42.059 0.060 0.000 0.933 43 L HN 0.229 nan 8.230 nan 0.000 0.449 44 R N 0.939 121.493 120.500 0.090 0.000 3.267 44 R HA -0.200 4.125 4.340 -0.026 0.000 0.254 44 R C -0.379 175.939 176.300 0.029 0.000 0.993 44 R CA 0.832 56.972 56.100 0.066 0.000 0.670 44 R CB -1.714 28.644 30.300 0.097 0.000 1.125 44 R HN 0.538 nan 8.270 nan 0.000 0.434 45 K N -2.574 117.831 120.400 0.008 0.000 2.580 45 K HA 0.306 4.611 4.320 -0.026 0.000 0.288 45 K C -1.142 175.434 176.600 -0.041 0.000 1.041 45 K CA -1.189 55.085 56.287 -0.021 0.000 0.855 45 K CB 0.697 33.175 32.500 -0.037 0.000 1.543 45 K HN -0.143 nan 8.250 nan 0.000 0.388 46 Q N 0.655 120.421 119.800 -0.056 0.000 2.681 46 Q HA 0.386 4.711 4.340 -0.026 0.000 0.222 46 Q C -0.094 175.823 176.000 -0.139 0.000 1.258 46 Q CA 0.226 55.990 55.803 -0.065 0.000 1.014 46 Q CB 0.491 29.205 28.738 -0.040 0.000 1.384 46 Q HN 0.710 nan 8.270 nan 0.000 0.570 47 A N 2.998 125.670 122.820 -0.246 0.000 1.887 47 A HA 0.286 4.590 4.320 -0.026 0.000 0.210 47 A C -0.204 176.994 177.584 -0.644 0.000 1.221 47 A CA 0.575 52.273 52.037 -0.565 0.000 0.635 47 A CB 0.225 18.666 19.000 -0.932 0.000 0.881 47 A HN 0.515 nan 8.150 nan 0.000 0.456 48 F N -0.308 119.643 119.950 0.001 0.000 2.538 48 F HA 0.513 5.025 4.527 -0.024 0.000 0.325 48 F C 0.263 176.061 175.800 -0.002 0.000 1.066 48 F CA -1.053 56.944 58.000 -0.006 0.000 0.946 48 F CB 1.196 40.189 39.000 -0.011 0.000 1.199 48 F HN 0.100 nan 8.300 nan 0.000 0.473 49 E N 1.413 121.719 120.200 0.176 0.000 2.152 49 E HA 0.265 4.600 4.350 -0.026 0.000 0.285 49 E C -0.754 175.900 176.600 0.090 0.000 1.043 49 E CA -0.232 56.227 56.400 0.097 0.000 0.839 49 E CB 0.848 30.586 29.700 0.063 0.000 1.069 49 E HN 0.645 nan 8.360 nan 0.000 0.399 50 S N 3.986 119.732 115.700 0.078 0.000 2.585 50 S HA 0.249 4.704 4.470 -0.026 0.000 0.273 50 S C -0.161 174.469 174.600 0.049 0.000 1.339 50 S CA -0.293 57.945 58.200 0.063 0.000 1.028 50 S CB 0.855 64.090 63.200 0.059 0.000 0.906 50 S HN 0.537 nan 8.310 nan 0.000 0.528 51 K N 1.507 121.935 120.400 0.046 0.000 2.572 51 K HA 0.311 4.616 4.320 -0.026 0.000 0.263 51 K C -1.874 174.752 176.600 0.044 0.000 0.932 51 K CA -0.753 55.559 56.287 0.042 0.000 0.838 51 K CB 0.640 33.164 32.500 0.040 0.000 1.366 51 K HN 0.344 nan 8.250 nan 0.000 0.425 52 L N 1.931 123.179 121.223 0.041 0.000 2.466 52 L HA 0.302 4.626 4.340 -0.026 0.000 0.257 52 L C 1.893 178.788 176.870 0.041 0.000 1.189 52 L CA 1.062 55.926 54.840 0.042 0.000 0.813 52 L CB 0.736 42.816 42.059 0.036 0.000 1.118 52 L HN 1.024 nan 8.230 nan 0.000 0.471 53 G N -0.469 108.355 108.800 0.040 0.000 2.470 53 G HA2 -0.180 3.765 3.960 -0.026 0.000 0.220 53 G HA3 -0.180 3.765 3.960 -0.026 0.000 0.220 53 G C 1.204 176.123 174.900 0.032 0.000 1.121 53 G CA 0.957 46.080 45.100 0.038 0.000 0.766 53 G HN 0.662 nan 8.290 nan 0.000 0.553 54 S N 0.203 115.920 115.700 0.028 0.000 2.481 54 S HA 0.057 4.511 4.470 -0.026 0.000 0.231 54 S C 1.169 175.784 174.600 0.026 0.000 0.996 54 S CA 0.415 58.629 58.200 0.023 0.000 0.942 54 S CB 0.050 63.262 63.200 0.021 0.000 0.768 54 S HN 0.338 nan 8.310 nan 0.000 0.520 55 Q N 1.443 121.262 119.800 0.033 0.000 2.249 55 Q HA 0.275 4.599 4.340 -0.026 0.000 0.226 55 Q C 0.305 176.332 176.000 0.044 0.000 0.983 55 Q CA -0.011 55.813 55.803 0.035 0.000 0.930 55 Q CB 0.203 28.962 28.738 0.036 0.000 1.193 55 Q HN 0.210 nan 8.270 nan 0.000 0.508 56 T N 0.595 115.176 114.554 0.045 0.000 2.870 56 T HA 0.317 4.651 4.350 -0.026 0.000 0.300 56 T C 0.130 174.878 174.700 0.080 0.000 0.989 56 T CA -0.396 61.740 62.100 0.060 0.000 1.139 56 T CB -0.162 68.736 68.868 0.051 0.000 0.920 56 T HN 0.293 nan 8.240 nan 0.000 0.537 57 L N 4.952 126.252 121.223 0.130 0.000 2.417 57 L HA 0.350 4.675 4.340 -0.026 0.000 0.268 57 L C 1.344 178.283 176.870 0.116 0.000 1.158 57 L CA -0.869 54.072 54.840 0.168 0.000 0.819 57 L CB 0.697 42.969 42.059 0.355 0.000 1.112 57 L HN 0.752 nan 8.230 nan 0.000 0.458 58 T N -1.374 113.191 114.554 0.018 0.000 2.869 58 T HA 0.239 4.573 4.350 -0.026 0.000 0.295 58 T C 0.366 174.959 174.700 -0.178 0.000 0.987 58 T CA -0.723 61.338 62.100 -0.065 0.000 1.109 58 T CB 1.336 70.144 68.868 -0.100 0.000 0.932 58 T HN 0.599 nan 8.240 nan 0.000 0.518 59 K N 0.714 121.026 120.400 -0.147 0.000 2.374 59 K HA 0.197 4.502 4.320 -0.026 0.000 0.202 59 K C 0.458 176.946 176.600 -0.186 0.000 1.040 59 K CA -0.120 56.042 56.287 -0.208 0.000 1.085 59 K CB 0.964 33.417 32.500 -0.077 0.000 0.873 59 K HN 0.713 nan 8.250 nan 0.000 0.539 60 T N -0.320 114.132 114.554 -0.170 0.000 2.900 60 T HA 0.272 4.607 4.350 -0.026 0.000 0.295 60 T C -0.595 174.002 174.700 -0.172 0.000 1.044 60 T CA -0.618 61.400 62.100 -0.137 0.000 0.995 60 T CB 0.927 69.755 68.868 -0.067 0.000 1.072 60 T HN 0.048 nan 8.240 nan 0.000 0.473 61 C N 3.568 122.774 119.300 -0.156 0.000 2.657 61 C HA 0.683 5.128 4.460 -0.026 0.000 0.404 61 C C 0.707 175.663 174.990 -0.057 0.000 1.291 61 C CA -0.364 58.567 59.018 -0.144 0.000 2.218 61 C CB -0.334 27.352 27.740 -0.091 0.000 2.687 61 C HN 0.931 nan 8.230 nan 0.000 0.634 62 S N 2.568 118.252 115.700 -0.027 0.000 2.536 62 S HA 0.676 5.131 4.470 -0.026 0.000 0.287 62 S C -1.182 173.529 174.600 0.185 0.000 1.101 62 S CA -0.836 57.420 58.200 0.094 0.000 0.950 62 S CB 1.523 64.832 63.200 0.182 0.000 1.056 62 S HN 0.795 nan 8.310 nan 0.000 0.481 63 K N 0.623 121.150 120.400 0.211 0.000 2.385 63 K HA 0.752 5.057 4.320 -0.026 0.000 0.248 63 K C -1.090 175.633 176.600 0.205 0.000 0.955 63 K CA -0.464 55.962 56.287 0.230 0.000 0.816 63 K CB 2.125 34.689 32.500 0.107 0.000 1.250 63 K HN 0.715 nan 8.250 nan 0.000 0.434 64 S N 1.202 117.020 115.700 0.198 0.000 2.638 64 S HA 0.410 4.865 4.470 -0.026 0.000 0.274 64 S C -1.968 172.652 174.600 0.034 0.000 1.157 64 S CA -0.628 57.565 58.200 -0.011 0.000 0.826 64 S CB 1.882 64.852 63.200 -0.384 0.000 1.139 64 S HN 0.597 nan 8.310 nan 0.000 0.474 65 Q N -0.089 119.702 119.800 -0.015 0.000 2.359 65 Q HA 0.745 5.069 4.340 -0.026 0.000 0.274 65 Q C -0.416 175.589 176.000 0.009 0.000 1.074 65 Q CA -0.225 55.586 55.803 0.014 0.000 0.810 65 Q CB 1.853 30.596 28.738 0.009 0.000 1.342 65 Q HN 0.971 nan 8.270 nan 0.000 0.427 66 G N 0.477 109.300 108.800 0.038 0.000 2.650 66 G HA2 0.690 4.634 3.960 -0.026 0.000 0.310 66 G HA3 0.690 4.634 3.960 -0.026 0.000 0.310 66 G C -1.530 173.412 174.900 0.069 0.000 1.270 66 G CA -0.173 44.956 45.100 0.048 0.000 0.810 66 G HN 1.004 nan 8.290 nan 0.000 0.493 67 S N -1.435 114.322 115.700 0.095 0.000 2.550 67 S HA 0.620 5.075 4.470 -0.026 0.000 0.270 67 S C -1.882 172.838 174.600 0.201 0.000 1.145 67 S CA -0.648 57.621 58.200 0.116 0.000 0.852 67 S CB 2.162 65.396 63.200 0.057 0.000 1.119 67 S HN 1.209 nan 8.310 nan 0.000 0.465 68 W N 2.307 123.611 121.300 0.006 0.000 2.485 68 W HA 0.478 5.124 4.660 -0.024 0.000 0.297 68 W C 0.417 176.937 176.519 0.002 0.000 0.999 68 W CA 0.025 57.374 57.345 0.007 0.000 1.512 68 W CB 0.617 30.087 29.460 0.016 0.000 1.322 68 W HN 1.703 nan 8.180 nan 0.000 0.419 69 G N 3.952 112.581 108.800 -0.287 0.000 2.342 69 G HA2 -0.169 3.775 3.960 -0.026 0.000 0.267 69 G HA3 -0.169 3.775 3.960 -0.026 0.000 0.267 69 G C 0.650 175.507 174.900 -0.071 0.000 0.922 69 G CA 1.161 46.117 45.100 -0.240 0.000 1.342 69 G HN 2.046 nan 8.290 nan 0.000 0.430 70 N N -1.138 117.536 118.700 -0.044 0.000 2.961 70 N HA -0.304 4.420 4.740 -0.026 0.000 0.223 70 N C 0.994 176.513 175.510 0.016 0.000 0.866 70 N CA 2.819 55.862 53.050 -0.012 0.000 1.030 70 N CB -1.008 37.469 38.487 -0.016 0.000 1.037 70 N HN 1.721 nan 8.380 nan 0.000 0.608 71 R N 0.965 121.493 120.500 0.047 0.000 2.295 71 R HA 0.480 4.805 4.340 -0.026 0.000 0.324 71 R C -0.657 175.688 176.300 0.075 0.000 0.968 71 R CA 0.211 56.347 56.100 0.060 0.000 0.837 71 R CB 1.204 31.550 30.300 0.077 0.000 1.133 71 R HN 0.389 nan 8.270 nan 0.000 0.450 72 E N 6.027 126.257 120.200 0.051 0.000 2.257 72 E HA 0.141 4.476 4.350 -0.026 0.000 0.278 72 E C -0.119 176.518 176.600 0.062 0.000 1.049 72 E CA -0.379 56.053 56.400 0.054 0.000 0.876 72 E CB 0.472 30.195 29.700 0.037 0.000 1.035 72 E HN 0.398 nan 8.360 nan 0.000 0.419 73 I N 4.980 125.599 120.570 0.081 0.000 2.336 73 I HA 0.351 4.506 4.170 -0.026 0.000 0.292 73 I C -0.027 176.135 176.117 0.075 0.000 0.991 73 I CA -0.748 60.600 61.300 0.080 0.000 1.227 73 I CB 1.263 39.326 38.000 0.104 0.000 1.366 73 I HN 0.342 nan 8.210 nan 0.000 0.466 74 V N 7.733 127.690 119.914 0.071 0.000 2.444 74 V HA 0.499 4.604 4.120 -0.026 0.000 0.294 74 V C 0.080 176.224 176.094 0.084 0.000 1.022 74 V CA -0.501 61.844 62.300 0.075 0.000 0.850 74 V CB 2.283 34.141 31.823 0.059 0.000 0.992 74 V HN 0.460 nan 8.190 nan 0.000 0.426 75 I N 5.615 126.264 120.570 0.132 0.000 2.474 75 I HA 0.525 4.680 4.170 -0.026 0.000 0.294 75 I C -1.007 175.191 176.117 0.135 0.000 1.005 75 I CA -0.643 60.741 61.300 0.141 0.000 1.113 75 I CB 2.182 40.328 38.000 0.243 0.000 1.289 75 I HN 0.436 nan 8.210 nan 0.000 0.436 76 I N 4.864 125.433 120.570 -0.003 0.000 2.355 76 I HA 0.204 4.359 4.170 -0.026 0.000 0.288 76 I C -0.395 175.599 176.117 -0.206 0.000 0.999 76 I CA -0.203 61.067 61.300 -0.049 0.000 1.163 76 I CB 1.266 39.251 38.000 -0.024 0.000 1.316 76 I HN 0.391 nan 8.210 nan 0.000 0.454 77 D N 5.455 125.649 120.400 -0.343 0.000 2.428 77 D HA 0.219 4.844 4.640 -0.026 0.000 0.221 77 D C 0.139 176.242 176.300 -0.328 0.000 1.123 77 D CA -0.275 53.423 54.000 -0.503 0.000 0.869 77 D CB 0.710 40.913 40.800 -0.995 0.000 1.032 77 D HN 0.600 nan 8.370 nan 0.000 0.506 78 T N 2.407 116.788 114.554 -0.288 0.000 2.903 78 T HA 0.325 4.659 4.350 -0.026 0.000 0.314 78 T C -2.121 172.277 174.700 -0.503 0.000 1.078 78 T CA -1.281 60.571 62.100 -0.413 0.000 1.114 78 T CB 0.953 69.667 68.868 -0.257 0.000 0.987 78 T HN 0.245 nan 8.240 nan 0.000 0.548 79 P HA 0.262 nan 4.420 nan 0.000 0.276 79 P C 0.226 177.232 177.300 -0.490 0.000 1.244 79 P CA -0.474 62.290 63.100 -0.560 0.000 0.801 79 P CB 0.738 32.079 31.700 -0.598 0.000 1.006 80 D N 1.029 121.217 120.400 -0.353 0.000 2.218 80 D HA -0.143 4.482 4.640 -0.026 0.000 0.204 80 D C 1.667 177.597 176.300 -0.616 0.000 0.976 80 D CA 1.121 54.954 54.000 -0.278 0.000 0.853 80 D CB -0.258 40.497 40.800 -0.076 0.000 0.939 80 D HN 0.402 nan 8.370 nan 0.000 0.481 81 M N 0.113 119.084 119.600 -1.049 0.000 2.202 81 M HA -0.204 4.261 4.480 -0.026 0.000 0.262 81 M C 1.546 177.456 176.300 -0.649 0.000 1.063 81 M CA 1.168 55.424 55.300 -1.739 0.000 1.097 81 M CB -0.131 31.688 32.600 -1.302 0.000 1.382 81 M HN -0.168 nan 8.290 nan 0.000 0.413 82 F N 0.880 120.537 119.950 -0.488 0.000 2.192 82 F HA -0.207 4.305 4.527 -0.025 0.000 0.301 82 F C 2.976 178.685 175.800 -0.153 0.000 1.079 82 F CA 1.637 59.488 58.000 -0.249 0.000 1.303 82 F CB -1.444 37.470 39.000 -0.143 0.000 1.024 82 F HN 0.412 nan 8.300 nan 0.000 0.494 83 S N -2.107 113.620 115.700 0.046 0.000 2.527 83 S HA -0.084 4.370 4.470 -0.026 0.000 0.222 83 S C 0.623 175.354 174.600 0.217 0.000 0.985 83 S CA -0.312 57.953 58.200 0.108 0.000 0.921 83 S CB -0.556 62.712 63.200 0.112 0.000 0.772 83 S HN 0.128 nan 8.310 nan 0.000 0.529 84 W N 2.821 124.140 121.300 0.031 0.000 2.170 84 W HA 0.382 5.027 4.660 -0.026 0.000 0.342 84 W C 1.430 177.943 176.519 -0.010 0.000 1.294 84 W CA -1.556 55.791 57.345 0.004 0.000 1.246 84 W CB 0.364 29.821 29.460 -0.006 0.000 1.156 84 W HN 0.118 nan 8.180 nan 0.000 0.572 85 K N 0.613 121.133 120.400 0.200 0.000 2.029 85 K HA -0.057 4.248 4.320 -0.026 0.000 0.205 85 K C 0.279 176.929 176.600 0.084 0.000 1.042 85 K CA 0.964 57.311 56.287 0.100 0.000 0.949 85 K CB -0.301 32.229 32.500 0.051 0.000 0.740 85 K HN 0.391 nan 8.250 nan 0.000 0.442 86 D N -0.332 120.112 120.400 0.073 0.000 2.425 86 D HA 0.009 4.634 4.640 -0.026 0.000 0.274 86 D C -0.075 176.292 176.300 0.112 0.000 1.242 86 D CA -0.137 53.911 54.000 0.080 0.000 1.060 86 D CB 0.202 41.035 40.800 0.055 0.000 1.112 86 D HN 0.052 nan 8.370 nan 0.000 0.561 87 H N -0.583 118.512 119.070 0.042 0.000 2.899 87 H HA 0.276 4.816 4.556 -0.026 0.000 0.303 87 H C -1.099 174.265 175.328 0.060 0.000 1.042 87 H CA -0.226 55.850 56.048 0.047 0.000 1.479 87 H CB 0.078 29.874 29.762 0.056 0.000 1.493 87 H HN 0.137 nan 8.280 nan 0.000 0.534 88 C N 5.786 124.799 119.300 -0.478 0.000 2.369 88 C HA 0.234 4.678 4.460 -0.026 0.000 0.322 88 C C 1.414 176.054 174.990 -0.582 0.000 1.258 88 C CA -0.626 58.175 59.018 -0.361 0.000 1.487 88 C CB 0.438 28.164 27.740 -0.024 0.000 2.165 88 C HN 1.079 nan 8.230 nan 0.000 0.483 89 E N 3.227 123.195 120.200 -0.386 0.000 2.107 89 E HA 0.043 4.378 4.350 -0.026 0.000 0.191 89 E C 1.884 178.461 176.600 -0.038 0.000 0.982 89 E CA 1.717 58.038 56.400 -0.130 0.000 0.809 89 E CB 0.005 29.752 29.700 0.078 0.000 0.756 89 E HN 0.834 nan 8.360 nan 0.000 0.459 90 A N 0.204 122.995 122.820 -0.047 0.000 2.248 90 A HA -0.023 4.282 4.320 -0.026 0.000 0.210 90 A C 1.976 179.528 177.584 -0.054 0.000 1.174 90 A CA 0.651 52.680 52.037 -0.014 0.000 0.750 90 A CB -0.610 18.393 19.000 0.004 0.000 0.780 90 A HN 0.361 nan 8.150 nan 0.000 0.478 91 L N -1.636 119.472 121.223 -0.191 0.000 2.072 91 L HA -0.088 4.237 4.340 -0.026 0.000 0.205 91 L C 2.249 178.993 176.870 -0.210 0.000 1.079 91 L CA 1.792 56.476 54.840 -0.259 0.000 0.752 91 L CB -0.454 41.309 42.059 -0.494 0.000 0.906 91 L HN 0.491 nan 8.230 nan 0.000 0.436 92 Y N 0.330 120.632 120.300 0.002 0.000 2.200 92 Y HA -0.232 4.302 4.550 -0.027 0.000 0.290 92 Y C 2.499 178.423 175.900 0.040 0.000 1.137 92 Y CA 1.704 59.816 58.100 0.020 0.000 1.163 92 Y CB -0.814 37.667 38.460 0.035 0.000 0.988 92 Y HN 0.278 nan 8.280 nan 0.000 0.518 93 K N -0.070 120.431 120.400 0.168 0.000 2.288 93 K HA -0.098 4.207 4.320 -0.026 0.000 0.201 93 K C 1.441 178.068 176.600 0.044 0.000 1.048 93 K CA 1.449 57.782 56.287 0.076 0.000 0.956 93 K CB -0.033 32.503 32.500 0.060 0.000 0.746 93 K HN 0.116 nan 8.250 nan 0.000 0.461 94 E N 0.924 121.175 120.200 0.085 0.000 2.299 94 E HA -0.020 4.314 4.350 -0.026 0.000 0.193 94 E C 1.983 178.752 176.600 0.282 0.000 0.998 94 E CA 0.534 57.016 56.400 0.136 0.000 0.851 94 E CB 0.314 30.093 29.700 0.132 0.000 0.795 94 E HN 0.202 nan 8.360 nan 0.000 0.492 95 V N 1.112 121.155 119.914 0.215 0.000 2.379 95 V HA -0.206 3.898 4.120 -0.026 0.000 0.245 95 V C 2.601 178.800 176.094 0.175 0.000 1.044 95 V CA 1.553 63.968 62.300 0.192 0.000 1.036 95 V CB -0.447 31.333 31.823 -0.072 0.000 0.664 95 V HN 0.234 nan 8.190 nan 0.000 0.453 96 Q N 0.348 120.101 119.800 -0.079 0.000 2.096 96 Q HA -0.270 4.054 4.340 -0.026 0.000 0.204 96 Q C 2.523 178.360 176.000 -0.272 0.000 0.982 96 Q CA 1.932 57.358 55.803 -0.629 0.000 0.850 96 Q CB -0.137 28.103 28.738 -0.829 0.000 0.901 96 Q HN 0.517 nan 8.270 nan 0.000 0.422 97 R N -0.296 120.154 120.500 -0.084 0.000 2.096 97 R HA -0.152 4.173 4.340 -0.026 0.000 0.235 97 R C 2.493 178.829 176.300 0.061 0.000 1.127 97 R CA 1.453 57.543 56.100 -0.017 0.000 0.968 97 R CB -0.619 29.683 30.300 0.003 0.000 0.861 97 R HN 0.451 nan 8.270 nan 0.000 0.440 98 C N -0.026 119.371 119.300 0.162 0.000 2.440 98 C HA -0.078 4.366 4.460 -0.026 0.000 0.278 98 C C 2.358 177.478 174.990 0.217 0.000 1.295 98 C CA 0.413 59.565 59.018 0.224 0.000 1.738 98 C CB -1.093 26.902 27.740 0.425 0.000 1.987 98 C HN 0.546 nan 8.230 nan 0.000 0.492 99 Y N 0.450 120.792 120.300 0.071 0.000 2.242 99 Y HA -0.019 4.514 4.550 -0.028 0.000 0.291 99 Y C 2.343 178.277 175.900 0.055 0.000 1.137 99 Y CA 1.685 59.782 58.100 -0.005 0.000 1.181 99 Y CB -0.383 37.948 38.460 -0.214 0.000 0.989 99 Y HN 0.246 nan 8.280 nan 0.000 0.527 100 L N -0.892 120.397 121.223 0.109 0.000 2.093 100 L HA -0.196 4.128 4.340 -0.026 0.000 0.208 100 L C 1.883 178.800 176.870 0.079 0.000 1.085 100 L CA 1.093 55.969 54.840 0.060 0.000 0.755 100 L CB -0.242 41.798 42.059 -0.031 0.000 0.904 100 L HN 0.231 nan 8.230 nan 0.000 0.435 101 L N -1.397 119.872 121.223 0.077 0.000 2.313 101 L HA -0.071 4.254 4.340 -0.026 0.000 0.214 101 L C 2.231 179.138 176.870 0.062 0.000 1.119 101 L CA 1.036 55.911 54.840 0.059 0.000 0.809 101 L CB -0.247 41.842 42.059 0.050 0.000 0.933 101 L HN 0.338 nan 8.230 nan 0.000 0.449 102 S N -0.999 114.763 115.700 0.103 0.000 2.540 102 S HA 0.302 4.756 4.470 -0.026 0.000 0.218 102 S C 0.983 175.606 174.600 0.039 0.000 0.977 102 S CA -0.152 58.086 58.200 0.063 0.000 0.918 102 S CB 0.013 63.255 63.200 0.071 0.000 0.806 102 S HN 0.153 nan 8.310 nan 0.000 0.496 103 A N 3.504 126.419 122.820 0.159 0.000 2.531 103 A HA 0.408 4.713 4.320 -0.026 0.000 0.236 103 A C -1.040 176.476 177.584 -0.114 0.000 1.062 103 A CA -0.845 51.260 52.037 0.112 0.000 0.760 103 A CB -0.080 19.029 19.000 0.182 0.000 0.995 103 A HN 0.399 nan 8.150 nan 0.000 0.501 104 P HA 0.286 nan 4.420 nan 0.000 0.257 104 P C 0.282 177.109 177.300 -0.789 0.000 1.325 104 P CA 0.910 63.831 63.100 -0.299 0.000 0.850 104 P CB -0.017 31.556 31.700 -0.212 0.000 1.324 105 G N 0.755 108.949 108.800 -1.010 0.000 2.318 105 G HA2 0.143 4.087 3.960 -0.026 0.000 0.302 105 G HA3 0.143 4.087 3.960 -0.026 0.000 0.302 105 G C -3.644 170.823 174.900 -0.720 0.000 1.633 105 G CA -0.909 43.486 45.100 -1.176 0.000 0.965 105 G HN -0.237 nan 8.290 nan 0.000 0.698 106 P HA 0.291 nan 4.420 nan 0.000 0.279 106 P C 0.157 177.282 177.300 -0.293 0.000 1.239 106 P CA -0.028 62.891 63.100 -0.302 0.000 0.789 106 P CB 1.073 32.645 31.700 -0.212 0.000 0.933 107 H N 0.152 119.181 119.070 -0.068 0.000 2.436 107 H HA 0.121 4.661 4.556 -0.026 0.000 0.294 107 H C 0.353 175.708 175.328 0.045 0.000 1.048 107 H CA 0.963 57.014 56.048 0.005 0.000 1.353 107 H CB 0.311 30.096 29.762 0.037 0.000 1.414 107 H HN 0.076 nan 8.280 nan 0.000 0.536 108 V N 1.151 121.117 119.914 0.087 0.000 2.777 108 V HA 0.198 4.303 4.120 -0.026 0.000 0.306 108 V C -1.121 174.930 176.094 -0.072 0.000 1.112 108 V CA -0.834 61.487 62.300 0.035 0.000 0.917 108 V CB 2.456 34.291 31.823 0.021 0.000 1.018 108 V HN 0.007 nan 8.190 nan 0.000 0.426 109 L N 4.933 126.090 121.223 -0.110 0.000 2.275 109 L HA 0.546 4.871 4.340 -0.026 0.000 0.288 109 L C -0.485 176.295 176.870 -0.150 0.000 1.046 109 L CA -0.205 54.524 54.840 -0.186 0.000 0.805 109 L CB 1.380 43.285 42.059 -0.257 0.000 1.193 109 L HN 0.487 nan 8.230 nan 0.000 0.426 110 L N 4.755 125.882 121.223 -0.161 0.000 2.297 110 L HA 0.408 4.732 4.340 -0.026 0.000 0.277 110 L C -0.762 176.011 176.870 -0.162 0.000 1.040 110 L CA -0.357 54.383 54.840 -0.166 0.000 0.867 110 L CB 1.016 42.968 42.059 -0.179 0.000 1.244 110 L HN 0.397 nan 8.230 nan 0.000 0.433 111 L N 6.010 127.140 121.223 -0.155 0.000 2.325 111 L HA 0.367 4.692 4.340 -0.026 0.000 0.284 111 L C -0.552 176.213 176.870 -0.175 0.000 1.089 111 L CA 0.215 54.977 54.840 -0.131 0.000 0.836 111 L CB 0.933 42.931 42.059 -0.103 0.000 1.184 111 L HN 0.262 nan 8.230 nan 0.000 0.444 112 V N 4.703 124.536 119.914 -0.136 0.000 2.370 112 V HA 0.538 4.643 4.120 -0.026 0.000 0.279 112 V C 0.374 176.416 176.094 -0.087 0.000 1.029 112 V CA -0.391 61.824 62.300 -0.141 0.000 0.870 112 V CB 1.274 33.032 31.823 -0.107 0.000 0.984 112 V HN 0.864 nan 8.190 nan 0.000 0.451 113 T N 3.842 118.321 114.554 -0.125 0.000 2.907 113 T HA 0.454 4.789 4.350 -0.026 0.000 0.292 113 T C -0.718 174.029 174.700 0.080 0.000 1.043 113 T CA -0.575 61.521 62.100 -0.006 0.000 1.003 113 T CB 1.898 70.767 68.868 0.002 0.000 1.084 113 T HN 0.739 nan 8.240 nan 0.000 0.483 114 Q N 3.000 122.886 119.800 0.143 0.000 2.279 114 Q HA 0.451 4.776 4.340 -0.026 0.000 0.256 114 Q C -0.442 175.699 176.000 0.235 0.000 0.937 114 Q CA -0.800 55.097 55.803 0.158 0.000 0.933 114 Q CB 0.854 29.605 28.738 0.020 0.000 1.189 114 Q HN 0.708 nan 8.270 nan 0.000 0.417 115 L N 4.795 126.173 121.223 0.258 0.000 2.578 115 L HA 0.130 4.454 4.340 -0.026 0.000 0.279 115 L C 1.172 178.103 176.870 0.102 0.000 1.227 115 L CA 2.272 57.226 54.840 0.191 0.000 0.900 115 L CB 0.202 42.267 42.059 0.011 0.000 1.144 115 L HN 0.962 nan 8.230 nan 0.000 0.496 116 G N 3.947 112.848 108.800 0.169 0.000 2.189 116 G HA2 -0.336 3.609 3.960 -0.026 0.000 0.267 116 G HA3 -0.336 3.609 3.960 -0.026 0.000 0.267 116 G C 0.644 175.644 174.900 0.167 0.000 0.975 116 G CA 0.612 45.836 45.100 0.206 0.000 0.644 116 G HN 0.633 nan 8.290 nan 0.000 0.537 117 R N -0.633 119.967 120.500 0.167 0.000 2.681 117 R HA 0.372 4.697 4.340 -0.026 0.000 0.277 117 R C -1.095 175.313 176.300 0.181 0.000 1.563 117 R CA -0.577 55.598 56.100 0.126 0.000 1.673 117 R CB 0.649 30.975 30.300 0.043 0.000 1.258 117 R HN 0.274 nan 8.270 nan 0.000 0.650 118 Y N 1.816 122.168 120.300 0.088 0.000 2.342 118 Y HA 0.281 4.814 4.550 -0.027 0.000 0.338 118 Y C 0.202 176.134 175.900 0.054 0.000 0.965 118 Y CA -0.293 57.855 58.100 0.080 0.000 1.159 118 Y CB 1.038 39.566 38.460 0.114 0.000 1.157 118 Y HN 0.340 nan 8.280 nan 0.000 0.486 119 T N -0.220 114.141 114.554 -0.323 0.000 2.807 119 T HA 0.320 4.655 4.350 -0.026 0.000 0.277 119 T C 0.982 175.503 174.700 -0.297 0.000 1.006 119 T CA -0.380 61.597 62.100 -0.205 0.000 1.006 119 T CB 1.280 70.086 68.868 -0.104 0.000 1.274 119 T HN 0.433 nan 8.240 nan 0.000 0.569 120 S N 0.086 115.700 115.700 -0.145 0.000 2.374 120 S HA -0.170 4.284 4.470 -0.026 0.000 0.227 120 S C 2.078 176.601 174.600 -0.128 0.000 1.037 120 S CA 1.584 59.718 58.200 -0.110 0.000 1.024 120 S CB -0.572 62.598 63.200 -0.050 0.000 0.861 120 S HN 0.712 nan 8.310 nan 0.000 0.456 121 Q N 0.407 120.136 119.800 -0.119 0.000 2.226 121 Q HA -0.114 4.211 4.340 -0.026 0.000 0.204 121 Q C 1.475 177.397 176.000 -0.131 0.000 0.975 121 Q CA 0.974 56.724 55.803 -0.088 0.000 0.866 121 Q CB -0.118 28.589 28.738 -0.052 0.000 0.915 121 Q HN 0.571 nan 8.270 nan 0.000 0.440 122 D N 0.435 120.667 120.400 -0.280 0.000 2.120 122 D HA -0.121 4.503 4.640 -0.026 0.000 0.202 122 D C 1.817 177.937 176.300 -0.299 0.000 0.972 122 D CA 0.899 54.669 54.000 -0.383 0.000 0.837 122 D CB 0.070 40.376 40.800 -0.824 0.000 0.989 122 D HN 0.312 nan 8.370 nan 0.000 0.469 123 Q N 0.631 120.220 119.800 -0.352 0.000 2.112 123 Q HA -0.217 4.108 4.340 -0.026 0.000 0.206 123 Q C 2.140 178.140 176.000 -0.000 0.000 0.987 123 Q CA 1.274 57.051 55.803 -0.044 0.000 0.858 123 Q CB -0.111 28.624 28.738 -0.005 0.000 0.905 123 Q HN 0.263 nan 8.270 nan 0.000 0.420 124 Q N -0.231 119.549 119.800 -0.033 0.000 2.119 124 Q HA -0.102 4.222 4.340 -0.026 0.000 0.201 124 Q C 1.966 177.979 176.000 0.021 0.000 0.972 124 Q CA 1.312 57.116 55.803 0.001 0.000 0.847 124 Q CB -0.072 28.663 28.738 -0.005 0.000 0.903 124 Q HN 0.429 nan 8.270 nan 0.000 0.433 125 A N 0.164 122.992 122.820 0.014 0.000 1.929 125 A HA -0.041 4.263 4.320 -0.026 0.000 0.216 125 A C 2.191 179.814 177.584 0.065 0.000 1.176 125 A CA 1.368 53.430 52.037 0.042 0.000 0.628 125 A CB -0.791 18.227 19.000 0.030 0.000 0.816 125 A HN 0.436 nan 8.150 nan 0.000 0.444 126 A N -1.109 121.753 122.820 0.070 0.000 2.019 126 A HA -0.160 4.144 4.320 -0.026 0.000 0.219 126 A C 2.089 179.724 177.584 0.085 0.000 1.164 126 A CA 1.951 54.042 52.037 0.090 0.000 0.644 126 A CB -0.394 18.682 19.000 0.127 0.000 0.805 126 A HN 0.523 nan 8.150 nan 0.000 0.449 127 Q N -0.535 119.307 119.800 0.070 0.000 2.083 127 Q HA -0.054 4.271 4.340 -0.026 0.000 0.198 127 Q C 2.225 178.260 176.000 0.058 0.000 0.969 127 Q CA 1.243 57.082 55.803 0.060 0.000 0.838 127 Q CB -0.084 28.681 28.738 0.044 0.000 0.900 127 Q HN 0.468 nan 8.270 nan 0.000 0.436 128 R N -0.571 119.963 120.500 0.055 0.000 2.115 128 R HA -0.037 4.288 4.340 -0.026 0.000 0.230 128 R C 2.134 178.472 176.300 0.065 0.000 1.111 128 R CA 0.910 57.033 56.100 0.037 0.000 0.976 128 R CB -0.739 29.582 30.300 0.035 0.000 0.870 128 R HN 0.219 nan 8.270 nan 0.000 0.445 129 V N 1.455 121.456 119.914 0.144 0.000 2.295 129 V HA -0.249 3.856 4.120 -0.026 0.000 0.246 129 V C 2.232 178.494 176.094 0.280 0.000 1.049 129 V CA 1.765 64.239 62.300 0.289 0.000 1.024 129 V CB -0.376 31.585 31.823 0.230 0.000 0.648 129 V HN 0.296 nan 8.190 nan 0.000 0.447 130 K N -0.156 120.346 120.400 0.169 0.000 2.057 130 K HA -0.216 4.088 4.320 -0.026 0.000 0.207 130 K C 2.256 178.936 176.600 0.134 0.000 1.049 130 K CA 1.686 58.066 56.287 0.156 0.000 0.931 130 K CB -0.188 32.379 32.500 0.112 0.000 0.714 130 K HN 0.516 nan 8.250 nan 0.000 0.440 131 E N 0.832 121.073 120.200 0.068 0.000 2.077 131 E HA -0.175 4.159 4.350 -0.026 0.000 0.193 131 E C 1.907 178.519 176.600 0.020 0.000 0.989 131 E CA 1.060 57.466 56.400 0.010 0.000 0.800 131 E CB 0.080 29.768 29.700 -0.021 0.000 0.746 131 E HN 0.243 nan 8.360 nan 0.000 0.452 132 I N -0.666 119.871 120.570 -0.055 0.000 2.339 132 I HA -0.160 3.995 4.170 -0.026 0.000 0.245 132 I C 1.430 177.491 176.117 -0.094 0.000 1.096 132 I CA 0.732 61.879 61.300 -0.254 0.000 1.408 132 I CB 0.057 37.621 38.000 -0.727 0.000 1.092 132 I HN 0.089 nan 8.210 nan 0.000 0.423 133 F N 0.350 120.495 119.950 0.325 0.000 2.678 133 F HA 0.423 4.932 4.527 -0.030 0.000 0.291 133 F C 1.056 177.203 175.800 0.578 0.000 1.123 133 F CA 0.322 58.566 58.000 0.408 0.000 1.395 133 F CB 0.085 39.205 39.000 0.199 0.000 1.121 133 F HN 0.029 nan 8.300 nan 0.000 0.592 134 G N 0.333 109.497 108.800 0.607 0.000 2.453 134 G HA2 -0.108 3.837 3.960 -0.026 0.000 0.665 134 G HA3 -0.108 3.837 3.960 -0.026 0.000 0.665 134 G C 0.080 175.166 174.900 0.311 0.000 1.411 134 G CA -0.665 44.751 45.100 0.527 0.000 0.889 134 G HN -0.065 nan 8.290 nan 0.000 0.651 135 E N -0.422 119.931 120.200 0.256 0.000 2.338 135 E HA -0.068 4.266 4.350 -0.026 0.000 0.197 135 E C 0.783 177.458 176.600 0.125 0.000 1.007 135 E CA 1.093 57.602 56.400 0.181 0.000 0.849 135 E CB 0.202 30.029 29.700 0.212 0.000 0.774 135 E HN 0.489 nan 8.360 nan 0.000 0.506 136 D N -0.955 119.549 120.400 0.175 0.000 2.440 136 D HA 0.141 4.765 4.640 -0.026 0.000 0.216 136 D C 1.047 177.353 176.300 0.009 0.000 1.150 136 D CA 0.110 54.196 54.000 0.142 0.000 0.832 136 D CB 0.752 41.683 40.800 0.219 0.000 0.992 136 D HN 0.078 nan 8.370 nan 0.000 0.502 137 A N 0.425 123.110 122.820 -0.225 0.000 2.121 137 A HA -0.113 4.191 4.320 -0.026 0.000 0.218 137 A C 1.992 179.394 177.584 -0.303 0.000 1.154 137 A CA 0.694 52.290 52.037 -0.735 0.000 0.679 137 A CB -0.133 18.560 19.000 -0.512 0.000 0.795 137 A HN 0.072 nan 8.150 nan 0.000 0.458 138 M N -0.064 119.463 119.600 -0.122 0.000 2.296 138 M HA 0.011 4.475 4.480 -0.026 0.000 0.265 138 M C 1.855 178.114 176.300 -0.067 0.000 1.064 138 M CA 1.085 56.345 55.300 -0.067 0.000 1.109 138 M CB -0.650 31.938 32.600 -0.021 0.000 1.396 138 M HN 0.353 nan 8.290 nan 0.000 0.430 139 G N -2.673 106.090 108.800 -0.062 0.000 2.848 139 G HA2 -0.141 3.804 3.960 -0.026 0.000 0.208 139 G HA3 -0.141 3.804 3.960 -0.026 0.000 0.208 139 G C 0.685 175.470 174.900 -0.192 0.000 1.152 139 G CA 0.345 45.392 45.100 -0.087 0.000 0.789 139 G HN 0.580 nan 8.290 nan 0.000 0.531 140 H N -1.081 117.924 119.070 -0.107 0.000 2.785 140 H HA 0.266 4.807 4.556 -0.025 0.000 0.268 140 H C -0.012 175.246 175.328 -0.116 0.000 1.153 140 H CA -0.113 55.883 56.048 -0.087 0.000 1.111 140 H CB 0.985 30.699 29.762 -0.080 0.000 1.633 140 H HN 0.083 nan 8.280 nan 0.000 0.576 141 T N 1.219 115.746 114.554 -0.045 0.000 2.829 141 T HA 0.472 4.806 4.350 -0.026 0.000 0.282 141 T C 0.019 174.674 174.700 -0.076 0.000 0.990 141 T CA -0.448 61.606 62.100 -0.076 0.000 1.028 141 T CB 1.468 70.283 68.868 -0.090 0.000 0.951 141 T HN 0.106 nan 8.240 nan 0.000 0.460 142 I N 2.422 122.936 120.570 -0.093 0.000 2.433 142 I HA 0.365 4.520 4.170 -0.026 0.000 0.292 142 I C -0.356 175.671 176.117 -0.149 0.000 1.001 142 I CA -1.136 60.103 61.300 -0.103 0.000 1.119 142 I CB 2.012 39.952 38.000 -0.101 0.000 1.289 142 I HN 0.265 nan 8.210 nan 0.000 0.438 143 V N 6.803 126.619 119.914 -0.162 0.000 2.432 143 V HA 0.185 4.290 4.120 -0.026 0.000 0.271 143 V C -0.160 175.715 176.094 -0.366 0.000 1.046 143 V CA -0.384 61.741 62.300 -0.291 0.000 0.945 143 V CB 1.243 32.865 31.823 -0.336 0.000 0.992 143 V HN 0.364 nan 8.190 nan 0.000 0.471 144 L N 6.946 127.921 121.223 -0.413 0.000 2.280 144 L HA 0.588 4.913 4.340 -0.026 0.000 0.287 144 L C -0.718 175.924 176.870 -0.381 0.000 1.023 144 L CA 0.133 54.758 54.840 -0.359 0.000 0.819 144 L CB 0.780 42.609 42.059 -0.384 0.000 1.212 144 L HN 0.431 nan 8.230 nan 0.000 0.420 145 F N 3.189 123.112 119.950 -0.045 0.000 2.411 145 F HA 0.476 4.986 4.527 -0.027 0.000 0.355 145 F C 1.079 176.915 175.800 0.061 0.000 1.117 145 F CA -0.360 57.649 58.000 0.016 0.000 1.139 145 F CB 1.193 40.201 39.000 0.014 0.000 1.120 145 F HN 0.570 nan 8.300 nan 0.000 0.493 146 T N -1.148 113.558 114.554 0.253 0.000 2.881 146 T HA 0.345 4.680 4.350 -0.026 0.000 0.278 146 T C -0.512 174.398 174.700 0.350 0.000 0.982 146 T CA -0.664 61.598 62.100 0.270 0.000 0.989 146 T CB 0.587 69.613 68.868 0.264 0.000 1.058 146 T HN 0.698 nan 8.240 nan 0.000 0.529 147 H N -1.451 117.678 119.070 0.100 0.000 2.819 147 H HA -0.115 4.426 4.556 -0.026 0.000 0.315 147 H C 1.130 176.475 175.328 0.029 0.000 1.242 147 H CA 0.759 56.841 56.048 0.057 0.000 1.157 147 H CB -1.503 28.286 29.762 0.045 0.000 1.451 147 H HN 0.802 nan 8.280 nan 0.000 0.430 148 K N 1.374 121.835 120.400 0.102 0.000 2.152 148 K HA -0.180 4.124 4.320 -0.026 0.000 0.206 148 K C 1.988 178.592 176.600 0.007 0.000 1.048 148 K CA 1.628 57.945 56.287 0.050 0.000 0.933 148 K CB 0.151 32.690 32.500 0.065 0.000 0.721 148 K HN 0.608 nan 8.250 nan 0.000 0.447 149 E N 0.618 120.827 120.200 0.014 0.000 2.396 149 E HA -0.217 4.118 4.350 -0.026 0.000 0.200 149 E C 0.362 176.965 176.600 0.005 0.000 1.023 149 E CA 1.522 57.925 56.400 0.004 0.000 0.857 149 E CB -0.248 29.453 29.700 0.001 0.000 0.775 149 E HN 0.444 nan 8.360 nan 0.000 0.525 150 D N 0.638 121.042 120.400 0.006 0.000 2.317 150 D HA 0.053 4.677 4.640 -0.026 0.000 0.211 150 D C 1.790 178.050 176.300 -0.066 0.000 0.966 150 D CA 0.369 54.360 54.000 -0.015 0.000 0.876 150 D CB 0.004 40.799 40.800 -0.009 0.000 0.927 150 D HN 0.181 nan 8.370 nan 0.000 0.519 151 L N -0.019 121.145 121.223 -0.098 0.000 2.291 151 L HA 0.003 4.327 4.340 -0.026 0.000 0.214 151 L C -0.051 176.797 176.870 -0.036 0.000 1.120 151 L CA 0.285 55.060 54.840 -0.108 0.000 0.799 151 L CB -0.513 41.471 42.059 -0.126 0.000 0.925 151 L HN 0.036 nan 8.230 nan 0.000 0.446 152 N N 0.023 118.710 118.700 -0.022 0.000 2.727 152 N HA -0.186 4.539 4.740 -0.026 0.000 0.251 152 N C 0.761 176.269 175.510 -0.004 0.000 1.040 152 N CA 0.498 53.544 53.050 -0.006 0.000 0.712 152 N CB -1.223 37.266 38.487 0.003 0.000 0.912 152 N HN 0.518 nan 8.380 nan 0.000 0.545 153 G N -2.232 106.563 108.800 -0.008 0.000 2.155 153 G HA2 -0.223 3.722 3.960 -0.026 0.000 0.257 153 G HA3 -0.223 3.722 3.960 -0.026 0.000 0.257 153 G C 0.542 175.441 174.900 -0.002 0.000 0.983 153 G CA 0.350 45.448 45.100 -0.004 0.000 0.676 153 G HN 0.855 nan 8.290 nan 0.000 0.528 154 G N -0.554 108.244 108.800 -0.004 0.000 2.504 154 G HA2 0.558 4.502 3.960 -0.026 0.000 0.288 154 G HA3 0.558 4.502 3.960 -0.026 0.000 0.288 154 G C 0.325 175.226 174.900 0.002 0.000 1.182 154 G CA 0.728 45.832 45.100 0.006 0.000 0.894 154 G HN 1.009 nan 8.290 nan 0.000 0.521 155 S N 0.060 115.770 115.700 0.016 0.000 2.531 155 S HA 0.045 4.500 4.470 -0.026 0.000 0.279 155 S C 1.437 176.050 174.600 0.022 0.000 1.305 155 S CA -0.803 57.407 58.200 0.016 0.000 1.058 155 S CB 0.555 63.765 63.200 0.017 0.000 0.899 155 S HN 0.491 nan 8.310 nan 0.000 0.493 156 L N 5.478 126.702 121.223 0.002 0.000 2.156 156 L HA -0.026 4.298 4.340 -0.026 0.000 0.208 156 L C 1.692 178.566 176.870 0.007 0.000 1.095 156 L CA 1.489 56.313 54.840 -0.028 0.000 0.770 156 L CB -0.558 41.480 42.059 -0.035 0.000 0.914 156 L HN 0.736 nan 8.230 nan 0.000 0.439 157 M N -0.552 119.063 119.600 0.025 0.000 2.132 157 M HA -0.180 4.284 4.480 -0.026 0.000 0.263 157 M C 1.825 178.159 176.300 0.057 0.000 1.065 157 M CA 1.478 56.800 55.300 0.036 0.000 1.122 157 M CB -1.376 31.239 32.600 0.025 0.000 1.365 157 M HN 0.201 nan 8.290 nan 0.000 0.411 158 D N -0.427 120.004 120.400 0.052 0.000 2.178 158 D HA -0.187 4.438 4.640 -0.026 0.000 0.202 158 D C 1.926 178.282 176.300 0.094 0.000 0.974 158 D CA 0.959 54.992 54.000 0.055 0.000 0.841 158 D CB -0.088 40.730 40.800 0.029 0.000 0.953 158 D HN 0.360 nan 8.370 nan 0.000 0.478 159 Y N -0.138 120.142 120.300 -0.033 0.000 2.263 159 Y HA -0.092 4.442 4.550 -0.027 0.000 0.292 159 Y C 1.944 177.799 175.900 -0.075 0.000 1.130 159 Y CA 1.167 59.231 58.100 -0.060 0.000 1.179 159 Y CB 0.002 38.399 38.460 -0.105 0.000 0.998 159 Y HN -0.050 nan 8.280 nan 0.000 0.532 160 M N -0.878 118.752 119.600 0.050 0.000 2.200 160 M HA -0.196 4.269 4.480 -0.026 0.000 0.265 160 M C 2.226 178.508 176.300 -0.029 0.000 1.066 160 M CA 1.506 56.790 55.300 -0.026 0.000 1.127 160 M CB -1.518 31.075 32.600 -0.011 0.000 1.379 160 M HN 0.448 nan 8.290 nan 0.000 0.420 161 H N 0.499 119.529 119.070 -0.066 0.000 2.387 161 H HA -0.102 4.439 4.556 -0.026 0.000 0.299 161 H C 0.051 175.325 175.328 -0.090 0.000 1.090 161 H CA 1.230 57.241 56.048 -0.061 0.000 1.332 161 H CB 0.345 30.083 29.762 -0.040 0.000 1.386 161 H HN 0.272 nan 8.280 nan 0.000 0.516 162 D N 0.911 121.274 120.400 -0.061 0.000 2.722 162 D HA 0.046 4.670 4.640 -0.026 0.000 0.239 162 D C -0.275 175.875 176.300 -0.250 0.000 1.249 162 D CA 0.062 53.980 54.000 -0.137 0.000 0.830 162 D CB 0.326 41.082 40.800 -0.074 0.000 1.025 162 D HN 0.051 nan 8.370 nan 0.000 0.486 163 S N 0.951 116.502 115.700 -0.248 0.000 2.508 163 S HA 0.163 4.617 4.470 -0.026 0.000 0.284 163 S C 0.669 175.177 174.600 -0.154 0.000 1.192 163 S CA -0.705 57.345 58.200 -0.249 0.000 1.070 163 S CB 1.210 64.283 63.200 -0.211 0.000 1.004 163 S HN 0.080 nan 8.310 nan 0.000 0.493 164 D N 2.490 122.819 120.400 -0.120 0.000 2.349 164 D HA 0.022 4.647 4.640 -0.026 0.000 0.214 164 D C 0.245 176.524 176.300 -0.034 0.000 1.063 164 D CA -0.049 53.908 54.000 -0.071 0.000 0.847 164 D CB -0.372 40.394 40.800 -0.058 0.000 0.933 164 D HN 0.362 nan 8.370 nan 0.000 0.513 165 N N 1.809 120.496 118.700 -0.022 0.000 2.400 165 N HA -0.011 4.714 4.740 -0.026 0.000 0.267 165 N C 0.691 176.209 175.510 0.012 0.000 1.208 165 N CA 0.126 53.192 53.050 0.027 0.000 0.951 165 N CB 0.623 39.152 38.487 0.070 0.000 1.227 165 N HN 0.136 nan 8.380 nan 0.000 0.488 166 K N 2.272 122.686 120.400 0.023 0.000 2.097 166 K HA -0.067 4.238 4.320 -0.026 0.000 0.205 166 K C 1.593 178.211 176.600 0.030 0.000 1.050 166 K CA 1.185 57.480 56.287 0.014 0.000 0.938 166 K CB 0.121 32.630 32.500 0.015 0.000 0.718 166 K HN 0.554 nan 8.250 nan 0.000 0.442 167 A N 1.096 123.965 122.820 0.083 0.000 1.968 167 A HA -0.111 4.193 4.320 -0.026 0.000 0.217 167 A C 1.989 179.597 177.584 0.038 0.000 1.169 167 A CA 0.875 52.994 52.037 0.136 0.000 0.638 167 A CB -0.311 18.852 19.000 0.272 0.000 0.812 167 A HN 0.196 nan 8.150 nan 0.000 0.446 168 L N 0.043 121.188 121.223 -0.131 0.000 2.093 168 L HA -0.056 4.269 4.340 -0.026 0.000 0.208 168 L C 2.434 179.193 176.870 -0.184 0.000 1.085 168 L CA 2.337 56.905 54.840 -0.453 0.000 0.755 168 L CB -0.656 41.151 42.059 -0.420 0.000 0.904 168 L HN 0.289 nan 8.230 nan 0.000 0.435 169 S N -0.565 115.084 115.700 -0.085 0.000 2.382 169 S HA -0.196 4.259 4.470 -0.026 0.000 0.228 169 S C 1.953 176.532 174.600 -0.036 0.000 1.027 169 S CA 1.273 59.444 58.200 -0.048 0.000 0.991 169 S CB -0.248 62.928 63.200 -0.041 0.000 0.823 169 S HN 0.436 nan 8.310 nan 0.000 0.469 170 K N 0.448 120.832 120.400 -0.026 0.000 2.026 170 K HA -0.042 4.262 4.320 -0.026 0.000 0.208 170 K C 2.129 178.721 176.600 -0.013 0.000 1.048 170 K CA 1.048 57.331 56.287 -0.006 0.000 0.929 170 K CB -0.335 32.177 32.500 0.021 0.000 0.713 170 K HN 0.194 nan 8.250 nan 0.000 0.439 171 L N 0.869 122.068 121.223 -0.038 0.000 2.056 171 L HA -0.140 4.184 4.340 -0.026 0.000 0.207 171 L C 2.004 178.844 176.870 -0.050 0.000 1.078 171 L CA 1.387 56.201 54.840 -0.043 0.000 0.749 171 L CB -0.277 41.730 42.059 -0.086 0.000 0.901 171 L HN -0.104 nan 8.230 nan 0.000 0.433 172 V N 0.013 119.896 119.914 -0.053 0.000 2.343 172 V HA -0.279 3.825 4.120 -0.026 0.000 0.247 172 V C 2.781 178.869 176.094 -0.011 0.000 1.051 172 V CA 1.616 63.907 62.300 -0.015 0.000 1.036 172 V CB -1.302 30.540 31.823 0.031 0.000 0.654 172 V HN 0.593 nan 8.190 nan 0.000 0.451 173 A N -0.020 122.793 122.820 -0.013 0.000 1.933 173 A HA -0.105 4.199 4.320 -0.026 0.000 0.218 173 A C 2.362 179.939 177.584 -0.012 0.000 1.175 173 A CA 1.983 54.014 52.037 -0.010 0.000 0.628 173 A CB -0.696 18.299 19.000 -0.010 0.000 0.814 173 A HN 0.585 nan 8.150 nan 0.000 0.444 174 A N -1.617 121.196 122.820 -0.013 0.000 2.067 174 A HA -0.056 4.249 4.320 -0.026 0.000 0.219 174 A C 1.749 179.320 177.584 -0.022 0.000 1.158 174 A CA 1.406 53.436 52.037 -0.012 0.000 0.661 174 A CB -0.828 18.170 19.000 -0.002 0.000 0.801 174 A HN 0.584 nan 8.150 nan 0.000 0.452 175 C N -0.628 118.655 119.300 -0.028 0.000 2.614 175 C HA 0.486 4.930 4.460 -0.026 0.000 0.299 175 C C 1.803 176.773 174.990 -0.034 0.000 1.293 175 C CA -0.147 58.847 59.018 -0.039 0.000 1.713 175 C CB -1.325 26.386 27.740 -0.048 0.000 1.890 175 C HN 0.982 nan 8.230 nan 0.000 0.602 176 G N 0.793 109.578 108.800 -0.025 0.000 2.179 176 G HA2 -0.001 3.943 3.960 -0.026 0.000 0.257 176 G HA3 -0.001 3.943 3.960 -0.026 0.000 0.257 176 G C 0.979 175.873 174.900 -0.010 0.000 1.010 176 G CA 0.568 45.655 45.100 -0.021 0.000 0.736 176 G HN 1.536 nan 8.290 nan 0.000 0.513 177 G N -1.475 107.324 108.800 -0.001 0.000 2.162 177 G HA2 -0.295 3.649 3.960 -0.026 0.000 0.260 177 G HA3 -0.295 3.649 3.960 -0.026 0.000 0.260 177 G C 0.424 175.338 174.900 0.022 0.000 0.976 177 G CA 0.811 45.920 45.100 0.015 0.000 0.655 177 G HN 1.118 nan 8.290 nan 0.000 0.533 178 R N 0.656 121.160 120.500 0.006 0.000 2.288 178 R HA 0.540 4.865 4.340 -0.026 0.000 0.330 178 R C 0.889 177.201 176.300 0.020 0.000 1.069 178 R CA 0.437 56.539 56.100 0.003 0.000 0.941 178 R CB 0.126 30.413 30.300 -0.023 0.000 0.998 178 R HN 0.661 nan 8.270 nan 0.000 0.452 179 I N -1.840 118.766 120.570 0.061 0.000 3.042 179 I HA 0.725 4.879 4.170 -0.026 0.000 0.310 179 I C -0.682 175.508 176.117 0.121 0.000 1.117 179 I CA -1.148 60.233 61.300 0.136 0.000 1.003 179 I CB 2.382 40.563 38.000 0.302 0.000 1.228 179 I HN 0.488 nan 8.210 nan 0.000 0.443 180 C N 2.332 121.740 119.300 0.180 0.000 3.285 180 C HA 0.880 5.325 4.460 -0.026 0.000 0.325 180 C C -0.937 174.195 174.990 0.236 0.000 1.304 180 C CA 0.025 59.125 59.018 0.137 0.000 1.319 180 C CB 1.500 29.239 27.740 -0.001 0.000 1.640 180 C HN 1.159 nan 8.230 nan 0.000 0.477 181 A N 2.756 125.717 122.820 0.235 0.000 2.371 181 A HA 0.935 5.240 4.320 -0.026 0.000 0.311 181 A C -1.554 176.303 177.584 0.454 0.000 1.068 181 A CA -0.201 52.004 52.037 0.279 0.000 0.744 181 A CB 0.832 19.931 19.000 0.165 0.000 1.239 181 A HN 0.657 nan 8.150 nan 0.000 0.435 182 F N 1.440 121.423 119.950 0.055 0.000 2.556 182 F HA 0.468 4.981 4.527 -0.023 0.000 0.314 182 F C -0.042 175.759 175.800 0.001 0.000 1.106 182 F CA -1.255 56.755 58.000 0.017 0.000 0.911 182 F CB 2.411 41.415 39.000 0.007 0.000 1.190 182 F HN 0.589 nan 8.300 nan 0.000 0.448 183 N N 2.918 121.628 118.700 0.017 0.000 2.546 183 N HA 0.144 4.868 4.740 -0.026 0.000 0.238 183 N C 0.123 175.583 175.510 -0.083 0.000 0.984 183 N CA -0.050 52.977 53.050 -0.039 0.000 0.935 183 N CB 0.207 38.659 38.487 -0.059 0.000 1.122 183 N HN 0.423 nan 8.380 nan 0.000 0.510 184 N N 2.199 120.873 118.700 -0.043 0.000 2.571 184 N HA 0.030 4.754 4.740 -0.026 0.000 0.189 184 N C 0.438 175.920 175.510 -0.047 0.000 1.154 184 N CA 0.458 53.496 53.050 -0.021 0.000 0.907 184 N CB 0.257 38.766 38.487 0.037 0.000 0.977 184 N HN 0.566 nan 8.380 nan 0.000 0.449 185 R N -0.400 120.059 120.500 -0.069 0.000 2.437 185 R HA 0.312 4.636 4.340 -0.026 0.000 0.257 185 R C 0.425 176.692 176.300 -0.054 0.000 0.927 185 R CA -0.219 55.849 56.100 -0.054 0.000 1.078 185 R CB 0.625 30.893 30.300 -0.054 0.000 1.161 185 R HN -0.025 nan 8.270 nan 0.000 0.529 186 A N 2.005 124.780 122.820 -0.075 0.000 2.462 186 A HA 0.113 4.417 4.320 -0.026 0.000 0.243 186 A C -0.120 177.426 177.584 -0.063 0.000 1.076 186 A CA 0.306 52.298 52.037 -0.074 0.000 0.773 186 A CB 0.313 19.250 19.000 -0.105 0.000 1.010 186 A HN 0.157 nan 8.150 nan 0.000 0.493 187 E N 0.436 120.609 120.200 -0.045 0.000 2.343 187 E HA 0.545 4.879 4.350 -0.026 0.000 0.270 187 E C 0.599 177.185 176.600 -0.024 0.000 0.895 187 E CA -0.217 56.164 56.400 -0.031 0.000 0.767 187 E CB 1.884 31.570 29.700 -0.023 0.000 1.248 187 E HN 1.387 nan 8.360 nan 0.000 0.440 188 G N 1.623 110.414 108.800 -0.016 0.000 2.536 188 G HA2 -0.412 3.533 3.960 -0.026 0.000 0.280 188 G HA3 -0.412 3.533 3.960 -0.026 0.000 0.280 188 G C 1.052 175.950 174.900 -0.004 0.000 1.152 188 G CA 0.676 45.770 45.100 -0.009 0.000 0.970 188 G HN 0.736 nan 8.290 nan 0.000 0.549 189 S N 0.489 116.187 115.700 -0.004 0.000 2.406 189 S HA -0.075 4.379 4.470 -0.026 0.000 0.228 189 S C 1.905 176.505 174.600 0.001 0.000 1.020 189 S CA 1.811 60.014 58.200 0.004 0.000 0.965 189 S CB -0.295 62.906 63.200 0.001 0.000 0.798 189 S HN 0.636 nan 8.310 nan 0.000 0.488 190 N N 1.685 120.375 118.700 -0.017 0.000 2.223 190 N HA -0.112 4.613 4.740 -0.026 0.000 0.185 190 N C 1.849 177.319 175.510 -0.066 0.000 1.016 190 N CA 1.281 54.310 53.050 -0.035 0.000 0.863 190 N CB -0.459 38.003 38.487 -0.041 0.000 0.983 190 N HN 0.715 nan 8.380 nan 0.000 0.429 191 Q N 0.581 120.344 119.800 -0.062 0.000 2.083 191 Q HA -0.112 4.213 4.340 -0.026 0.000 0.198 191 Q C 0.753 176.723 176.000 -0.049 0.000 0.969 191 Q CA 1.219 56.962 55.803 -0.099 0.000 0.838 191 Q CB 0.153 28.854 28.738 -0.061 0.000 0.900 191 Q HN 0.192 nan 8.270 nan 0.000 0.436 192 D N 0.728 121.161 120.400 0.056 0.000 2.117 192 D HA -0.154 4.471 4.640 -0.026 0.000 0.197 192 D C 1.428 177.829 176.300 0.168 0.000 0.987 192 D CA 1.238 55.363 54.000 0.208 0.000 0.829 192 D CB -0.298 40.612 40.800 0.183 0.000 0.961 192 D HN 0.291 nan 8.370 nan 0.000 0.460 193 D N 0.554 120.994 120.400 0.067 0.000 2.104 193 D HA -0.175 4.449 4.640 -0.026 0.000 0.194 193 D C 2.237 178.539 176.300 0.005 0.000 0.994 193 D CA 1.218 55.244 54.000 0.044 0.000 0.830 193 D CB -0.407 40.402 40.800 0.015 0.000 0.959 193 D HN 0.516 nan 8.370 nan 0.000 0.452 194 Q N 0.273 120.026 119.800 -0.080 0.000 2.172 194 Q HA -0.030 4.295 4.340 -0.026 0.000 0.200 194 Q C 1.990 177.941 176.000 -0.082 0.000 0.964 194 Q CA 0.936 56.667 55.803 -0.120 0.000 0.855 194 Q CB -0.216 28.335 28.738 -0.311 0.000 0.918 194 Q HN 0.102 nan 8.270 nan 0.000 0.444 195 V N 1.403 121.200 119.914 -0.195 0.000 2.548 195 V HA -0.170 3.934 4.120 -0.026 0.000 0.249 195 V C 2.403 178.263 176.094 -0.389 0.000 1.055 195 V CA 1.672 63.847 62.300 -0.208 0.000 1.065 195 V CB -0.530 31.103 31.823 -0.317 0.000 0.681 195 V HN 0.350 nan 8.190 nan 0.000 0.462 196 K N 0.242 120.505 120.400 -0.228 0.000 2.057 196 K HA -0.219 4.085 4.320 -0.026 0.000 0.207 196 K C 2.164 178.734 176.600 -0.050 0.000 1.049 196 K CA 1.724 57.959 56.287 -0.087 0.000 0.931 196 K CB -0.056 32.569 32.500 0.209 0.000 0.714 196 K HN 0.520 nan 8.250 nan 0.000 0.440 197 E N 0.550 120.752 120.200 0.003 0.000 2.085 197 E HA -0.216 4.118 4.350 -0.026 0.000 0.194 197 E C 1.986 178.594 176.600 0.013 0.000 0.994 197 E CA 1.112 57.531 56.400 0.031 0.000 0.801 197 E CB -0.039 29.702 29.700 0.068 0.000 0.743 197 E HN 0.135 nan 8.360 nan 0.000 0.453 198 L N 0.160 121.393 121.223 0.017 0.000 2.027 198 L HA -0.182 4.143 4.340 -0.026 0.000 0.206 198 L C 2.068 178.870 176.870 -0.115 0.000 1.074 198 L CA 1.481 56.295 54.840 -0.043 0.000 0.745 198 L CB -0.179 41.860 42.059 -0.034 0.000 0.898 198 L HN 0.176 nan 8.230 nan 0.000 0.433 199 M N -0.747 118.721 119.600 -0.221 0.000 2.267 199 M HA -0.196 4.269 4.480 -0.026 0.000 0.263 199 M C 1.764 178.010 176.300 -0.090 0.000 1.063 199 M CA 1.232 56.383 55.300 -0.248 0.000 1.090 199 M CB -1.420 30.849 32.600 -0.551 0.000 1.392 199 M HN 0.279 nan 8.290 nan 0.000 0.422 200 D N -0.255 120.117 120.400 -0.047 0.000 2.097 200 D HA -0.101 4.523 4.640 -0.026 0.000 0.197 200 D C 2.170 178.464 176.300 -0.009 0.000 0.984 200 D CA 1.137 55.135 54.000 -0.002 0.000 0.826 200 D CB -0.272 40.537 40.800 0.015 0.000 0.973 200 D HN 0.313 nan 8.370 nan 0.000 0.460 201 C N 0.782 120.070 119.300 -0.020 0.000 2.432 201 C HA -0.110 4.335 4.460 -0.026 0.000 0.277 201 C C 2.692 177.668 174.990 -0.023 0.000 1.249 201 C CA 0.037 59.043 59.018 -0.020 0.000 1.725 201 C CB -0.816 26.907 27.740 -0.028 0.000 2.028 201 C HN 0.353 nan 8.230 nan 0.000 0.477 202 I N 1.101 121.650 120.570 -0.036 0.000 2.118 202 I HA -0.249 3.906 4.170 -0.026 0.000 0.241 202 I C 2.560 178.673 176.117 -0.007 0.000 1.070 202 I CA 1.910 63.196 61.300 -0.023 0.000 1.327 202 I CB -1.755 36.219 38.000 -0.044 0.000 1.034 202 I HN 0.544 nan 8.210 nan 0.000 0.405 203 E N 0.935 121.131 120.200 -0.008 0.000 2.085 203 E HA -0.294 4.041 4.350 -0.026 0.000 0.194 203 E C 1.793 178.398 176.600 0.008 0.000 0.994 203 E CA 1.999 58.403 56.400 0.007 0.000 0.801 203 E CB -0.003 29.709 29.700 0.019 0.000 0.743 203 E HN 0.428 nan 8.360 nan 0.000 0.453 204 D N -0.305 120.097 120.400 0.004 0.000 2.123 204 D HA -0.139 4.485 4.640 -0.026 0.000 0.200 204 D C 1.969 178.267 176.300 -0.004 0.000 0.976 204 D CA 0.715 54.716 54.000 0.002 0.000 0.831 204 D CB -0.041 40.760 40.800 0.001 0.000 0.974 204 D HN 0.175 nan 8.370 nan 0.000 0.469 205 L N 0.201 121.420 121.223 -0.008 0.000 2.046 205 L HA -0.044 4.281 4.340 -0.026 0.000 0.208 205 L C 1.838 178.707 176.870 -0.002 0.000 1.077 205 L CA 1.520 56.348 54.840 -0.020 0.000 0.747 205 L CB -0.471 41.574 42.059 -0.024 0.000 0.896 205 L HN 0.130 nan 8.230 nan 0.000 0.432 206 L N -1.311 119.928 121.223 0.027 0.000 2.141 206 L HA -0.174 4.151 4.340 -0.026 0.000 0.209 206 L C 2.533 179.425 176.870 0.037 0.000 1.094 206 L CA 0.800 55.673 54.840 0.055 0.000 0.763 206 L CB -0.516 41.571 42.059 0.047 0.000 0.908 206 L HN 0.360 nan 8.230 nan 0.000 0.437 207 M N -0.544 119.067 119.600 0.019 0.000 2.175 207 M HA -0.197 4.267 4.480 -0.026 0.000 0.264 207 M C 2.330 178.635 176.300 0.008 0.000 1.063 207 M CA 1.426 56.734 55.300 0.014 0.000 1.119 207 M CB -0.727 31.879 32.600 0.010 0.000 1.377 207 M HN 0.161 nan 8.290 nan 0.000 0.415 208 E N 0.417 120.616 120.200 -0.003 0.000 2.204 208 E HA -0.133 4.201 4.350 -0.026 0.000 0.194 208 E C 1.610 178.202 176.600 -0.012 0.000 0.989 208 E CA 0.981 57.372 56.400 -0.015 0.000 0.824 208 E CB -0.008 29.671 29.700 -0.035 0.000 0.756 208 E HN 0.399 nan 8.360 nan 0.000 0.477 209 K N 0.048 120.450 120.400 0.004 0.000 2.358 209 K HA 0.191 4.495 4.320 -0.026 0.000 0.197 209 K C 0.424 177.052 176.600 0.047 0.000 1.025 209 K CA 0.268 56.574 56.287 0.032 0.000 1.104 209 K CB 0.263 32.815 32.500 0.087 0.000 0.855 209 K HN 0.229 nan 8.250 nan 0.000 0.531 210 N N 0.718 119.439 118.700 0.035 0.000 2.754 210 N HA -0.184 4.540 4.740 -0.026 0.000 0.248 210 N C 0.676 176.214 175.510 0.046 0.000 1.093 210 N CA 1.017 54.087 53.050 0.032 0.000 0.699 210 N CB -1.589 36.911 38.487 0.022 0.000 1.016 210 N HN 0.499 nan 8.380 nan 0.000 0.552 211 G N -0.995 107.845 108.800 0.066 0.000 2.179 211 G HA2 -0.299 3.646 3.960 -0.026 0.000 0.260 211 G HA3 -0.299 3.646 3.960 -0.026 0.000 0.260 211 G C -0.175 174.818 174.900 0.154 0.000 0.977 211 G CA 0.524 45.677 45.100 0.088 0.000 0.641 211 G HN 0.513 nan 8.290 nan 0.000 0.533 212 D N 0.829 121.303 120.400 0.123 0.000 2.372 212 D HA 0.481 5.106 4.640 -0.026 0.000 0.243 212 D C 1.032 177.407 176.300 0.125 0.000 1.121 212 D CA 0.427 54.453 54.000 0.043 0.000 0.898 212 D CB 0.563 41.353 40.800 -0.017 0.000 1.202 212 D HN 0.751 nan 8.370 nan 0.000 0.428 213 H N -1.364 117.676 119.070 -0.050 0.000 2.508 213 H HA 0.360 4.901 4.556 -0.025 0.000 0.344 213 H C -0.778 174.277 175.328 -0.456 0.000 1.192 213 H CA -1.039 54.791 56.048 -0.364 0.000 1.290 213 H CB 0.303 29.617 29.762 -0.745 0.000 1.571 213 H HN 0.341 nan 8.280 nan 0.000 0.555 214 Y N 0.915 120.790 120.300 -0.708 0.000 2.377 214 Y HA 0.340 4.871 4.550 -0.031 0.000 0.330 214 Y C 0.076 175.846 175.900 -0.217 0.000 1.108 214 Y CA 0.345 58.114 58.100 -0.551 0.000 1.308 214 Y CB 0.866 39.001 38.460 -0.541 0.000 1.216 214 Y HN 0.947 nan 8.280 nan 0.000 0.518 215 T N 5.262 119.355 114.554 -0.768 0.000 2.901 215 T HA 0.647 4.982 4.350 -0.026 0.000 0.293 215 T C -1.226 173.159 174.700 -0.525 0.000 1.084 215 T CA -0.664 61.140 62.100 -0.493 0.000 1.008 215 T CB 0.842 69.596 68.868 -0.190 0.000 1.170 215 T HN 0.930 nan 8.240 nan 0.000 0.509 216 N N -0.238 118.451 118.700 -0.019 0.000 3.316 216 N HA 0.418 5.143 4.740 -0.026 0.000 0.300 216 N C 1.190 176.747 175.510 0.079 0.000 1.567 216 N CA -0.143 52.937 53.050 0.050 0.000 0.821 216 N CB -0.001 38.593 38.487 0.178 0.000 1.748 216 N HN 0.669 nan 8.380 nan 0.000 0.603 217 G N -0.461 108.365 108.800 0.043 0.000 2.448 217 G HA2 -0.076 3.869 3.960 -0.026 0.000 0.219 217 G HA3 -0.076 3.869 3.960 -0.026 0.000 0.219 217 G C 1.004 175.829 174.900 -0.125 0.000 1.127 217 G CA 0.676 45.771 45.100 -0.008 0.000 0.766 217 G HN 0.404 nan 8.290 nan 0.000 0.552 218 L N -1.309 119.735 121.223 -0.298 0.000 2.131 218 L HA 0.072 4.397 4.340 -0.026 0.000 0.206 218 L C 2.518 179.322 176.870 -0.110 0.000 1.087 218 L CA 0.501 55.075 54.840 -0.442 0.000 0.767 218 L CB -0.329 41.149 42.059 -0.968 0.000 0.917 218 L HN 0.122 nan 8.230 nan 0.000 0.441 219 Y N 0.022 120.399 120.300 0.128 0.000 2.293 219 Y HA -0.197 4.336 4.550 -0.029 0.000 0.291 219 Y C 2.903 178.858 175.900 0.093 0.000 1.137 219 Y CA 1.362 59.572 58.100 0.183 0.000 1.202 219 Y CB -0.470 38.077 38.460 0.144 0.000 0.990 219 Y HN 0.103 nan 8.280 nan 0.000 0.537 220 S N -0.058 115.753 115.700 0.185 0.000 2.399 220 S HA -0.173 4.281 4.470 -0.026 0.000 0.231 220 S C 2.001 176.648 174.600 0.078 0.000 1.022 220 S CA 1.109 59.373 58.200 0.106 0.000 0.983 220 S CB -0.588 62.650 63.200 0.063 0.000 0.803 220 S HN 0.345 nan 8.310 nan 0.000 0.480 221 L N 1.744 123.000 121.223 0.055 0.000 2.131 221 L HA 0.088 4.412 4.340 -0.026 0.000 0.210 221 L C 1.489 178.420 176.870 0.102 0.000 1.092 221 L CA 1.496 56.365 54.840 0.047 0.000 0.759 221 L CB -0.407 41.641 42.059 -0.018 0.000 0.903 221 L HN 0.280 nan 8.230 nan 0.000 0.435 222 I N -0.245 120.412 120.570 0.144 0.000 3.550 222 I HA -0.044 4.111 4.170 -0.026 0.000 0.295 222 I C 0.346 176.521 176.117 0.096 0.000 1.291 222 I CA -0.294 61.081 61.300 0.126 0.000 1.298 222 I CB -0.723 37.361 38.000 0.141 0.000 1.026 222 I HN 0.323 nan 8.210 nan 0.000 0.491 236 V N -1.047 118.879 119.914 0.019 0.000 2.515 236 V HA -0.017 4.088 4.120 -0.026 0.000 0.250 236 V C 2.117 178.246 176.094 0.058 0.000 1.058 236 V CA 1.743 64.061 62.300 0.030 0.000 1.064 236 V CB -0.805 31.026 31.823 0.013 0.000 0.675 236 V HN 0.604 nan 8.190 nan 0.000 0.461 237 K N 0.217 120.636 120.400 0.031 0.000 2.001 237 K HA -0.171 4.134 4.320 -0.026 0.000 0.208 237 K C 2.439 179.041 176.600 0.004 0.000 1.048 237 K CA 1.848 58.140 56.287 0.009 0.000 0.932 237 K CB -0.250 32.248 32.500 -0.003 0.000 0.715 237 K HN 0.600 nan 8.250 nan 0.000 0.437 238 E N 0.021 120.232 120.200 0.018 0.000 2.110 238 E HA -0.196 4.139 4.350 -0.026 0.000 0.193 238 E C 1.893 178.488 176.600 -0.009 0.000 0.988 238 E CA 0.961 57.359 56.400 -0.002 0.000 0.804 238 E CB -0.039 29.666 29.700 0.007 0.000 0.745 238 E HN 0.204 nan 8.360 nan 0.000 0.458 239 F N 1.803 121.696 119.950 -0.094 0.000 2.113 239 F HA -0.174 4.338 4.527 -0.025 0.000 0.297 239 F C 2.503 178.217 175.800 -0.143 0.000 1.103 239 F CA 1.881 59.803 58.000 -0.129 0.000 1.248 239 F CB -0.123 38.801 39.000 -0.127 0.000 0.999 239 F HN -0.129 nan 8.300 nan 0.000 0.475 240 K N -0.056 120.410 120.400 0.110 0.000 2.034 240 K HA -0.347 3.958 4.320 -0.026 0.000 0.214 240 K C 2.210 178.679 176.600 -0.217 0.000 1.051 240 K CA 2.187 58.440 56.287 -0.056 0.000 0.931 240 K CB -0.402 32.037 32.500 -0.103 0.000 0.715 240 K HN 0.263 nan 8.250 nan 0.000 0.446 241 Q N 0.216 119.910 119.800 -0.177 0.000 2.170 241 Q HA -0.061 4.264 4.340 -0.026 0.000 0.203 241 Q C 2.001 177.885 176.000 -0.193 0.000 0.976 241 Q CA 1.752 57.449 55.803 -0.178 0.000 0.858 241 Q CB -0.176 28.488 28.738 -0.124 0.000 0.907 241 Q HN 0.254 nan 8.270 nan 0.000 0.433 242 S N -0.952 114.597 115.700 -0.252 0.000 2.436 242 S HA -0.013 4.441 4.470 -0.026 0.000 0.228 242 S C 1.462 175.851 174.600 -0.353 0.000 1.014 242 S CA 0.597 58.617 58.200 -0.300 0.000 0.950 242 S CB -0.151 62.817 63.200 -0.387 0.000 0.784 242 S HN 0.431 nan 8.310 nan 0.000 0.504 243 L N 1.444 122.401 121.223 -0.442 0.000 2.131 243 L HA 0.213 4.538 4.340 -0.026 0.000 0.206 243 L C 1.774 178.577 176.870 -0.112 0.000 1.087 243 L CA 1.501 56.129 54.840 -0.354 0.000 0.767 243 L CB -0.524 41.343 42.059 -0.319 0.000 0.917 243 L HN 0.296 nan 8.230 nan 0.000 0.441 244 I N -0.293 120.203 120.570 -0.122 0.000 2.163 244 I HA -0.315 3.840 4.170 -0.026 0.000 0.243 244 I C 2.574 178.654 176.117 -0.061 0.000 1.085 244 I CA 1.546 62.804 61.300 -0.070 0.000 1.347 244 I CB -0.452 37.459 38.000 -0.149 0.000 1.044 244 I HN 0.285 nan 8.210 nan 0.000 0.408 245 K N 0.121 120.472 120.400 -0.082 0.000 2.097 245 K HA -0.239 4.065 4.320 -0.026 0.000 0.206 245 K C 2.326 178.895 176.600 -0.052 0.000 1.049 245 K CA 1.562 57.807 56.287 -0.070 0.000 0.933 245 K CB -0.165 32.292 32.500 -0.072 0.000 0.717 245 K HN 0.230 nan 8.250 nan 0.000 0.442 246 Y N 1.070 121.273 120.300 -0.161 0.000 2.133 246 Y HA -0.177 4.359 4.550 -0.023 0.000 0.287 246 Y C 2.176 178.001 175.900 -0.124 0.000 1.134 246 Y CA 1.822 59.836 58.100 -0.143 0.000 1.133 246 Y CB -0.138 38.212 38.460 -0.185 0.000 0.987 246 Y HN -0.021 nan 8.280 nan 0.000 0.502 247 M N 0.030 119.627 119.600 -0.005 0.000 2.149 247 M HA -0.263 4.202 4.480 -0.026 0.000 0.261 247 M C 2.276 178.488 176.300 -0.147 0.000 1.064 247 M CA 2.143 57.401 55.300 -0.070 0.000 1.102 247 M CB -0.432 32.164 32.600 -0.007 0.000 1.369 247 M HN 0.376 nan 8.290 nan 0.000 0.408 248 E N -0.140 119.981 120.200 -0.132 0.000 2.085 248 E HA -0.186 4.149 4.350 -0.026 0.000 0.194 248 E C 1.642 178.097 176.600 -0.241 0.000 0.994 248 E CA 1.843 58.156 56.400 -0.145 0.000 0.801 248 E CB 0.087 29.721 29.700 -0.109 0.000 0.743 248 E HN 0.463 nan 8.360 nan 0.000 0.453 249 T N 1.267 115.626 114.554 -0.325 0.000 2.821 249 T HA -0.125 4.209 4.350 -0.026 0.000 0.267 249 T C 1.703 175.894 174.700 -0.849 0.000 1.046 249 T CA 0.997 62.789 62.100 -0.513 0.000 1.139 249 T CB -0.084 68.515 68.868 -0.448 0.000 0.871 249 T HN 0.164 nan 8.240 nan 0.000 0.454 250 Q N 0.949 120.376 119.800 -0.621 0.000 2.224 250 Q HA 0.082 4.406 4.340 -0.026 0.000 0.203 250 Q C 2.264 178.092 176.000 -0.287 0.000 0.970 250 Q CA 0.945 56.470 55.803 -0.463 0.000 0.865 250 Q CB -0.242 28.347 28.738 -0.248 0.000 0.922 250 Q HN 0.530 nan 8.270 nan 0.000 0.445 251 R N 0.417 120.766 120.500 -0.251 0.000 2.200 251 R HA 0.018 4.342 4.340 -0.026 0.000 0.208 251 R C 2.332 178.543 176.300 -0.149 0.000 1.033 251 R CA 0.991 57.007 56.100 -0.140 0.000 1.000 251 R CB -0.010 30.230 30.300 -0.099 0.000 0.906 251 R HN 0.261 nan 8.270 nan 0.000 0.462 252 S N -0.156 115.381 115.700 -0.271 0.000 2.453 252 S HA -0.103 4.352 4.470 -0.026 0.000 0.231 252 S C 1.715 176.270 174.600 -0.074 0.000 1.005 252 S CA 0.570 58.650 58.200 -0.199 0.000 0.949 252 S CB -0.372 62.680 63.200 -0.246 0.000 0.774 252 S HN 0.417 nan 8.310 nan 0.000 0.510 253 Y N 1.068 121.347 120.300 -0.035 0.000 2.337 253 Y HA 0.064 4.621 4.550 0.011 0.000 0.293 253 Y C 2.922 178.814 175.900 -0.013 0.000 1.123 253 Y CA 0.694 58.781 58.100 -0.023 0.000 1.201 253 Y CB -0.367 38.078 38.460 -0.025 0.000 1.011 253 Y HN 0.291 nan 8.280 nan 0.000 0.545 254 T N 0.489 115.117 114.554 0.123 0.000 3.284 254 T HA 0.303 4.638 4.350 -0.026 0.000 0.252 254 T C 0.520 175.248 174.700 0.048 0.000 1.144 254 T CA 0.065 62.211 62.100 0.077 0.000 1.021 254 T CB -0.747 68.152 68.868 0.051 0.000 0.984 254 T HN 0.301 nan 8.240 nan 0.000 0.545 255 A N 0.000 122.848 122.820 0.047 0.000 2.254 255 A HA 0.000 4.305 4.320 -0.026 0.000 0.244 255 A CA 0.000 52.055 52.037 0.030 0.000 0.836 255 A CB 0.000 19.011 19.000 0.019 0.000 0.831 255 A HN 0.000 nan 8.150 nan 0.000 0.486