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 2b2a_1_A DATA FIRST_RESID 13 DATA SEQUENCE MLTRKEDLLT VLKQISALKY VSNLYEFLLA TEKIVQTSEL DTQFQEFLTT DATA SEQUENCE TIIASEQNLV ENYKQXXXXX XXXXMTIKQV IDDSIILLGN KQNYVQQIGT DATA SEQUENCE TTIGFYVEYX XXXXXRQTLY SSNFRNLLNI FGEEDFKYFL IDFLVFTKVE DATA SEQUENCE QNGYLQVAGV CLNQYFSVQV KQKKWYKNN 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.326 176.300 0.043 0.000 1.140 13 M CA 0.000 55.319 55.300 0.032 0.000 0.988 13 M CB 0.000 32.614 32.600 0.023 0.000 1.302 14 L N 1.582 122.829 121.223 0.041 0.000 2.485 14 L HA 0.331 4.671 4.340 0.000 0.000 0.275 14 L C -0.226 176.671 176.870 0.046 0.000 1.207 14 L CA 1.300 56.174 54.840 0.055 0.000 0.855 14 L CB 0.474 42.559 42.059 0.043 0.000 1.114 14 L HN 0.562 nan 8.230 nan 0.000 0.485 15 T N 3.832 118.429 114.554 0.072 0.000 2.907 15 T HA 0.523 4.873 4.350 0.000 0.000 0.292 15 T C -0.072 174.664 174.700 0.060 0.000 1.043 15 T CA -0.887 61.229 62.100 0.026 0.000 1.003 15 T CB 1.502 70.351 68.868 -0.032 0.000 1.084 15 T HN 0.375 nan 8.240 nan 0.000 0.483 16 R N 1.244 121.747 120.500 0.003 0.000 2.539 16 R HA 0.250 4.591 4.340 0.000 0.000 0.275 16 R C 1.640 177.910 176.300 -0.050 0.000 1.077 16 R CA -0.521 55.589 56.100 0.017 0.000 1.097 16 R CB 0.766 31.055 30.300 -0.018 0.000 1.018 16 R HN 0.666 nan 8.270 nan 0.000 0.483 17 K N 2.344 122.727 120.400 -0.028 0.000 2.020 17 K HA -0.227 4.093 4.320 0.000 0.000 0.212 17 K C 1.705 178.158 176.600 -0.245 0.000 1.050 17 K CA 2.060 58.199 56.287 -0.247 0.000 0.929 17 K CB 0.104 32.524 32.500 -0.133 0.000 0.714 17 K HN 0.645 nan 8.250 nan 0.000 0.443 18 E N 0.651 120.763 120.200 -0.147 0.000 2.204 18 E HA -0.232 4.118 4.350 0.000 0.000 0.195 18 E C 1.096 177.600 176.600 -0.159 0.000 0.990 18 E CA 1.429 57.745 56.400 -0.139 0.000 0.821 18 E CB -0.277 29.368 29.700 -0.091 0.000 0.750 18 E HN 0.421 nan 8.360 nan 0.000 0.477 19 D N 0.973 121.275 120.400 -0.163 0.000 2.123 19 D HA -0.076 4.565 4.640 0.000 0.000 0.200 19 D C 2.170 178.316 176.300 -0.256 0.000 0.976 19 D CA 0.643 54.534 54.000 -0.181 0.000 0.831 19 D CB -0.248 40.459 40.800 -0.155 0.000 0.974 19 D HN 0.179 nan 8.370 nan 0.000 0.469 20 L N 1.103 122.138 121.223 -0.313 0.000 1.989 20 L HA -0.133 4.207 4.340 0.000 0.000 0.211 20 L C 2.249 178.871 176.870 -0.413 0.000 1.071 20 L CA 1.464 56.037 54.840 -0.445 0.000 0.749 20 L CB -0.716 40.980 42.059 -0.605 0.000 0.890 20 L HN -0.027 nan 8.230 nan 0.000 0.431 21 L N -0.738 120.274 121.223 -0.353 0.000 2.042 21 L HA -0.232 4.108 4.340 0.000 0.000 0.210 21 L C 2.579 179.326 176.870 -0.205 0.000 1.076 21 L CA 1.939 56.615 54.840 -0.274 0.000 0.749 21 L CB -1.238 40.683 42.059 -0.230 0.000 0.893 21 L HN 0.560 nan 8.230 nan 0.000 0.432 22 T N -3.341 111.104 114.554 -0.182 0.000 2.777 22 T HA -0.121 4.229 4.350 0.000 0.000 0.266 22 T C 1.813 176.436 174.700 -0.127 0.000 1.040 22 T CA 1.187 63.208 62.100 -0.131 0.000 1.141 22 T CB -0.752 68.051 68.868 -0.109 0.000 0.868 22 T HN 0.085 nan 8.240 nan 0.000 0.444 23 V N 1.710 121.504 119.914 -0.199 0.000 2.343 23 V HA -0.067 4.053 4.120 0.000 0.000 0.247 23 V C 2.792 178.807 176.094 -0.131 0.000 1.051 23 V CA 1.510 63.677 62.300 -0.221 0.000 1.036 23 V CB -0.777 30.790 31.823 -0.426 0.000 0.654 23 V HN 0.449 nan 8.190 nan 0.000 0.451 24 L N 0.374 121.484 121.223 -0.189 0.000 2.056 24 L HA -0.195 4.145 4.340 0.000 0.000 0.207 24 L C 2.644 179.455 176.870 -0.098 0.000 1.078 24 L CA 2.088 56.835 54.840 -0.156 0.000 0.749 24 L CB -0.638 41.290 42.059 -0.219 0.000 0.901 24 L HN 0.471 nan 8.230 nan 0.000 0.433 25 K N -0.255 120.088 120.400 -0.094 0.000 2.283 25 K HA -0.186 4.134 4.320 0.000 0.000 0.202 25 K C 1.835 178.419 176.600 -0.027 0.000 1.048 25 K CA 1.137 57.386 56.287 -0.064 0.000 0.948 25 K CB -0.169 32.290 32.500 -0.067 0.000 0.742 25 K HN 0.341 nan 8.250 nan 0.000 0.458 26 Q N 0.657 120.455 119.800 -0.002 0.000 2.245 26 Q HA 0.136 4.476 4.340 0.000 0.000 0.201 26 Q C 0.187 176.221 176.000 0.057 0.000 0.955 26 Q CA 0.407 56.235 55.803 0.042 0.000 0.870 26 Q CB 0.140 28.942 28.738 0.106 0.000 0.945 26 Q HN 0.363 nan 8.270 nan 0.000 0.461 27 I N 1.934 122.537 120.570 0.055 0.000 2.311 27 I HA -0.044 4.126 4.170 0.000 0.000 0.297 27 I C 1.293 177.423 176.117 0.023 0.000 1.131 27 I CA -0.219 61.118 61.300 0.062 0.000 1.289 27 I CB 0.860 38.895 38.000 0.059 0.000 1.446 27 I HN 0.160 nan 8.210 nan 0.000 0.524 28 S N 4.475 120.195 115.700 0.033 0.000 2.442 28 S HA -0.185 4.285 4.470 0.000 0.000 0.236 28 S C 1.968 176.587 174.600 0.032 0.000 1.007 28 S CA 0.803 59.018 58.200 0.025 0.000 0.965 28 S CB -0.064 63.150 63.200 0.024 0.000 0.773 28 S HN 0.722 nan 8.310 nan 0.000 0.504 29 A N 1.151 124.008 122.820 0.061 0.000 2.066 29 A HA 0.350 4.670 4.320 0.000 0.000 0.218 29 A C 1.213 178.805 177.584 0.012 0.000 1.157 29 A CA 0.463 52.554 52.037 0.089 0.000 0.670 29 A CB -0.439 18.701 19.000 0.235 0.000 0.804 29 A HN 0.581 nan 8.150 nan 0.000 0.453 30 L N 0.460 121.639 121.223 -0.073 0.000 2.353 30 L HA 0.206 4.546 4.340 0.000 0.000 0.269 30 L C 0.718 177.565 176.870 -0.039 0.000 1.085 30 L CA -0.330 54.432 54.840 -0.130 0.000 0.938 30 L CB 0.811 42.719 42.059 -0.252 0.000 1.312 30 L HN 0.265 nan 8.230 nan 0.000 0.429 31 K N 1.428 121.835 120.400 0.013 0.000 2.365 31 K HA -0.059 4.261 4.320 0.000 0.000 0.199 31 K C -0.076 176.587 176.600 0.105 0.000 1.045 31 K CA 0.894 57.212 56.287 0.051 0.000 0.962 31 K CB 0.256 32.796 32.500 0.066 0.000 0.759 31 K HN 0.288 nan 8.250 nan 0.000 0.469 32 Y N 0.783 121.072 120.300 -0.019 0.000 2.328 32 Y HA 0.315 4.865 4.550 0.000 0.000 0.336 32 Y C -1.227 174.688 175.900 0.025 0.000 0.960 32 Y CA -0.993 57.121 58.100 0.022 0.000 1.134 32 Y CB 1.243 39.738 38.460 0.058 0.000 1.166 32 Y HN -0.372 nan 8.280 nan 0.000 0.464 33 V N 5.205 124.841 119.914 -0.464 0.000 2.668 33 V HA 0.666 4.786 4.120 0.000 0.000 0.304 33 V C -0.789 175.018 176.094 -0.478 0.000 1.071 33 V CA -0.562 61.544 62.300 -0.322 0.000 0.894 33 V CB 1.555 33.270 31.823 -0.179 0.000 1.008 33 V HN 0.757 nan 8.190 nan 0.000 0.425 34 S N 3.311 118.827 115.700 -0.307 0.000 2.615 34 S HA 0.605 5.075 4.470 0.000 0.000 0.269 34 S C -1.332 173.244 174.600 -0.040 0.000 1.161 34 S CA -0.668 57.417 58.200 -0.193 0.000 0.817 34 S CB 1.929 65.017 63.200 -0.188 0.000 1.131 34 S HN 1.068 nan 8.310 nan 0.000 0.467 35 N N 1.361 120.061 118.700 0.001 0.000 2.463 35 N HA 0.305 5.046 4.740 0.000 0.000 0.270 35 N C 0.829 176.377 175.510 0.063 0.000 1.205 35 N CA -0.775 52.288 53.050 0.023 0.000 0.974 35 N CB 0.203 38.703 38.487 0.022 0.000 1.197 35 N HN 0.437 nan 8.380 nan 0.000 0.504 36 L N 0.517 121.754 121.223 0.023 0.000 2.046 36 L HA -0.061 4.279 4.340 0.000 0.000 0.208 36 L C 1.881 178.794 176.870 0.073 0.000 1.077 36 L CA 1.626 56.488 54.840 0.037 0.000 0.747 36 L CB -1.303 40.703 42.059 -0.088 0.000 0.896 36 L HN 0.738 nan 8.230 nan 0.000 0.432 37 Y N 0.661 120.912 120.300 -0.081 0.000 2.114 37 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 37 Y C 2.452 178.340 175.900 -0.021 0.000 1.165 37 Y CA 2.312 60.365 58.100 -0.078 0.000 1.148 37 Y CB -0.152 38.253 38.460 -0.092 0.000 0.972 37 Y HN 0.305 nan 8.280 nan 0.000 0.504 38 E N -0.664 119.551 120.200 0.026 0.000 2.150 38 E HA -0.209 4.142 4.350 0.000 0.000 0.193 38 E C 2.107 178.711 176.600 0.006 0.000 0.985 38 E CA 1.183 57.566 56.400 -0.029 0.000 0.814 38 E CB -0.775 28.974 29.700 0.081 0.000 0.752 38 E HN 0.583 nan 8.360 nan 0.000 0.466 39 F N 1.440 121.362 119.950 -0.046 0.000 2.146 39 F HA -0.098 4.429 4.527 0.000 0.000 0.298 39 F C 2.110 177.826 175.800 -0.139 0.000 1.096 39 F CA 1.003 58.996 58.000 -0.012 0.000 1.275 39 F CB -0.255 38.749 39.000 0.006 0.000 1.008 39 F HN -0.102 nan 8.300 nan 0.000 0.480 40 L N -0.532 120.557 121.223 -0.223 0.000 2.131 40 L HA -0.209 4.131 4.340 0.000 0.000 0.210 40 L C 2.317 178.946 176.870 -0.401 0.000 1.092 40 L CA 0.507 55.106 54.840 -0.401 0.000 0.759 40 L CB -0.682 41.193 42.059 -0.307 0.000 0.903 40 L HN 0.253 nan 8.230 nan 0.000 0.435 41 L N -0.062 120.927 121.223 -0.391 0.000 2.023 41 L HA -0.063 4.277 4.340 0.000 0.000 0.205 41 L C 2.725 179.446 176.870 -0.249 0.000 1.073 41 L CA 1.987 56.623 54.840 -0.340 0.000 0.745 41 L CB -0.936 40.890 42.059 -0.389 0.000 0.900 41 L HN 0.131 nan 8.230 nan 0.000 0.435 42 A N -1.251 121.434 122.820 -0.226 0.000 1.940 42 A HA -0.232 4.089 4.320 0.000 0.000 0.219 42 A C 2.179 179.627 177.584 -0.227 0.000 1.176 42 A CA 2.294 54.230 52.037 -0.169 0.000 0.631 42 A CB -1.186 17.762 19.000 -0.086 0.000 0.814 42 A HN 0.568 nan 8.150 nan 0.000 0.446 43 T N -3.164 111.157 114.554 -0.389 0.000 3.148 43 T HA 0.165 4.515 4.350 0.000 0.000 0.253 43 T C 0.403 174.959 174.700 -0.240 0.000 1.134 43 T CA 0.743 62.629 62.100 -0.358 0.000 1.051 43 T CB -0.403 68.115 68.868 -0.582 0.000 0.959 43 T HN 0.625 nan 8.240 nan 0.000 0.525 44 E N 0.158 120.222 120.200 -0.227 0.000 2.637 44 E HA -0.200 4.150 4.350 0.000 0.000 0.265 44 E C 0.736 177.236 176.600 -0.166 0.000 1.073 44 E CA 0.319 56.619 56.400 -0.167 0.000 0.778 44 E CB -0.713 28.920 29.700 -0.111 0.000 1.362 44 E HN 0.397 nan 8.360 nan 0.000 0.413 45 K N -0.257 120.004 120.400 -0.232 0.000 2.228 45 K HA 0.065 4.385 4.320 0.000 0.000 0.202 45 K C 1.478 177.983 176.600 -0.158 0.000 1.051 45 K CA 1.231 57.388 56.287 -0.218 0.000 0.960 45 K CB 0.056 32.339 32.500 -0.361 0.000 0.743 45 K HN 0.561 nan 8.250 nan 0.000 0.458 46 I N -3.004 117.465 120.570 -0.169 0.000 3.264 46 I HA 0.484 4.654 4.170 0.000 0.000 0.315 46 I C -0.431 175.613 176.117 -0.121 0.000 1.154 46 I CA -1.414 59.819 61.300 -0.112 0.000 0.962 46 I CB 2.304 40.248 38.000 -0.093 0.000 1.265 46 I HN -0.262 nan 8.210 nan 0.000 0.463 47 V N -0.501 119.369 119.914 -0.072 0.000 3.102 47 V HA 0.418 4.538 4.120 0.000 0.000 0.312 47 V C 0.996 177.079 176.094 -0.018 0.000 1.135 47 V CA -0.474 61.789 62.300 -0.062 0.000 1.022 47 V CB 1.411 33.212 31.823 -0.038 0.000 1.056 47 V HN 1.091 nan 8.190 nan 0.000 0.436 48 Q N 1.317 121.116 119.800 -0.002 0.000 2.156 48 Q HA -0.254 4.086 4.340 0.000 0.000 0.211 48 Q C 1.632 177.672 176.000 0.067 0.000 0.995 48 Q CA 3.305 59.142 55.803 0.057 0.000 0.877 48 Q CB -0.310 28.453 28.738 0.043 0.000 0.920 48 Q HN 1.134 nan 8.270 nan 0.000 0.416 49 T N -1.895 112.682 114.554 0.038 0.000 3.129 49 T HA 0.181 4.531 4.350 0.000 0.000 0.251 49 T C 0.604 175.328 174.700 0.040 0.000 1.117 49 T CA 0.134 62.256 62.100 0.036 0.000 1.034 49 T CB 0.186 69.066 68.868 0.021 0.000 0.968 49 T HN 0.052 nan 8.240 nan 0.000 0.526 50 S N 3.280 119.008 115.700 0.047 0.000 2.552 50 S HA 0.073 4.543 4.470 0.000 0.000 0.289 50 S C 0.451 175.093 174.600 0.070 0.000 1.304 50 S CA -0.484 57.747 58.200 0.052 0.000 1.063 50 S CB 0.154 63.388 63.200 0.057 0.000 0.848 50 S HN 0.747 nan 8.310 nan 0.000 0.499 51 E N 3.100 123.333 120.200 0.056 0.000 2.220 51 E HA 0.258 4.609 4.350 0.000 0.000 0.272 51 E C -0.950 175.703 176.600 0.088 0.000 1.099 51 E CA 0.001 56.434 56.400 0.056 0.000 0.907 51 E CB -0.022 29.697 29.700 0.032 0.000 1.022 51 E HN 0.391 nan 8.360 nan 0.000 0.428 52 L N 2.932 124.223 121.223 0.113 0.000 2.409 52 L HA 0.291 4.631 4.340 0.000 0.000 0.272 52 L C -0.182 176.776 176.870 0.147 0.000 0.980 52 L CA -1.404 53.545 54.840 0.182 0.000 0.826 52 L CB 1.817 44.021 42.059 0.242 0.000 1.268 52 L HN 0.563 nan 8.230 nan 0.000 0.407 53 D N 1.089 121.585 120.400 0.161 0.000 2.419 53 D HA -0.033 4.607 4.640 0.000 0.000 0.236 53 D C 1.334 177.713 176.300 0.132 0.000 1.165 53 D CA 0.369 54.441 54.000 0.119 0.000 0.882 53 D CB 1.425 42.288 40.800 0.103 0.000 1.201 53 D HN 0.717 nan 8.370 nan 0.000 0.443 54 T N 0.495 115.097 114.554 0.080 0.000 2.788 54 T HA -0.249 4.101 4.350 0.000 0.000 0.268 54 T C 1.689 176.433 174.700 0.075 0.000 1.044 54 T CA 1.647 63.781 62.100 0.057 0.000 1.139 54 T CB -0.328 68.560 68.868 0.032 0.000 0.867 54 T HN 0.606 nan 8.240 nan 0.000 0.454 55 Q N -0.377 119.484 119.800 0.101 0.000 2.016 55 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 55 Q C 2.076 178.192 176.000 0.193 0.000 0.978 55 Q CA 1.355 57.229 55.803 0.118 0.000 0.833 55 Q CB -0.355 28.444 28.738 0.101 0.000 0.895 55 Q HN 0.527 nan 8.270 nan 0.000 0.427 56 F N 1.312 121.297 119.950 0.058 0.000 2.171 56 F HA -0.187 4.340 4.527 0.000 0.000 0.300 56 F C 2.398 178.303 175.800 0.175 0.000 1.090 56 F CA 1.564 59.629 58.000 0.108 0.000 1.293 56 F CB -0.245 38.786 39.000 0.052 0.000 1.013 56 F HN 0.184 nan 8.300 nan 0.000 0.486 57 Q N 0.615 120.450 119.800 0.059 0.000 2.119 57 Q HA -0.238 4.103 4.340 0.000 0.000 0.201 57 Q C 2.202 178.128 176.000 -0.122 0.000 0.972 57 Q CA 1.801 57.555 55.803 -0.080 0.000 0.847 57 Q CB -0.324 28.390 28.738 -0.039 0.000 0.903 57 Q HN 0.646 nan 8.270 nan 0.000 0.433 58 E N -0.863 119.318 120.200 -0.032 0.000 2.208 58 E HA -0.137 4.213 4.350 0.000 0.000 0.193 58 E C 1.738 178.333 176.600 -0.009 0.000 0.988 58 E CA 0.489 56.872 56.400 -0.029 0.000 0.828 58 E CB -0.130 29.579 29.700 0.015 0.000 0.763 58 E HN 0.300 nan 8.360 nan 0.000 0.478 59 F N 0.976 120.848 119.950 -0.130 0.000 2.163 59 F HA -0.088 4.439 4.527 0.000 0.000 0.297 59 F C 1.659 177.352 175.800 -0.179 0.000 1.094 59 F CA 1.143 59.062 58.000 -0.135 0.000 1.290 59 F CB -0.135 38.783 39.000 -0.136 0.000 1.017 59 F HN -0.034 nan 8.300 nan 0.000 0.483 60 L N 0.159 121.136 121.223 -0.410 0.000 2.046 60 L HA -0.190 4.150 4.340 0.000 0.000 0.208 60 L C 2.643 179.386 176.870 -0.211 0.000 1.077 60 L CA 1.889 56.487 54.840 -0.403 0.000 0.747 60 L CB -1.392 40.536 42.059 -0.219 0.000 0.896 60 L HN 0.358 nan 8.230 nan 0.000 0.432 61 T N -4.321 110.130 114.554 -0.171 0.000 2.985 61 T HA -0.117 4.233 4.350 0.000 0.000 0.266 61 T C 1.769 176.430 174.700 -0.066 0.000 1.076 61 T CA 1.305 63.341 62.100 -0.108 0.000 1.135 61 T CB -0.555 68.206 68.868 -0.177 0.000 0.890 61 T HN 0.448 nan 8.240 nan 0.000 0.480 62 T N -0.656 113.851 114.554 -0.079 0.000 3.054 62 T HA 0.116 4.466 4.350 0.000 0.000 0.259 62 T C 0.964 175.727 174.700 0.106 0.000 1.092 62 T CA 0.133 62.254 62.100 0.035 0.000 1.121 62 T CB -0.768 68.112 68.868 0.020 0.000 0.912 62 T HN 0.308 nan 8.240 nan 0.000 0.489 63 T N 3.059 117.546 114.554 -0.112 0.000 2.834 63 T HA 0.467 4.817 4.350 0.000 0.000 0.298 63 T C -0.053 174.677 174.700 0.050 0.000 0.966 63 T CA -0.126 61.933 62.100 -0.069 0.000 1.141 63 T CB 0.269 68.859 68.868 -0.463 0.000 0.905 63 T HN 0.303 nan 8.240 nan 0.000 0.535 64 I N 4.778 125.461 120.570 0.188 0.000 2.412 64 I HA 0.560 4.730 4.170 0.000 0.000 0.296 64 I C 0.180 176.437 176.117 0.234 0.000 0.987 64 I CA -1.006 60.377 61.300 0.139 0.000 1.180 64 I CB 1.375 39.389 38.000 0.024 0.000 1.340 64 I HN 0.587 nan 8.210 nan 0.000 0.455 65 I N 2.863 123.524 120.570 0.151 0.000 2.785 65 I HA 0.983 5.153 4.170 0.000 0.000 0.302 65 I C -0.984 175.274 176.117 0.236 0.000 1.069 65 I CA -0.599 60.801 61.300 0.166 0.000 1.045 65 I CB 2.301 40.301 38.000 -0.000 0.000 1.236 65 I HN 0.588 nan 8.210 nan 0.000 0.429 66 A N 3.233 126.233 122.820 0.300 0.000 2.549 66 A HA 0.874 5.194 4.320 0.000 0.000 0.297 66 A C -0.765 176.878 177.584 0.098 0.000 1.061 66 A CA -0.211 51.957 52.037 0.219 0.000 0.690 66 A CB 1.777 20.837 19.000 0.099 0.000 1.287 66 A HN 1.105 nan 8.150 nan 0.000 0.402 67 S N 0.354 116.055 115.700 0.002 0.000 2.618 67 S HA 0.535 5.005 4.470 0.000 0.000 0.277 67 S C 0.159 174.674 174.600 -0.142 0.000 1.138 67 S CA -0.396 57.626 58.200 -0.297 0.000 0.844 67 S CB 1.313 64.016 63.200 -0.829 0.000 1.127 67 S HN 0.654 nan 8.310 nan 0.000 0.474 68 E N 0.127 120.240 120.200 -0.145 0.000 2.106 68 E HA -0.053 4.297 4.350 0.000 0.000 0.192 68 E C 0.299 176.890 176.600 -0.016 0.000 0.984 68 E CA 1.027 57.395 56.400 -0.053 0.000 0.806 68 E CB 0.008 29.712 29.700 0.006 0.000 0.750 68 E HN 0.531 nan 8.360 nan 0.000 0.458 69 Q N -0.065 119.707 119.800 -0.046 0.000 2.445 69 Q HA 0.238 4.578 4.340 0.000 0.000 0.281 69 Q C -0.842 175.130 176.000 -0.046 0.000 1.101 69 Q CA -0.730 55.066 55.803 -0.012 0.000 0.833 69 Q CB 1.491 30.222 28.738 -0.012 0.000 1.416 69 Q HN -0.084 nan 8.270 nan 0.000 0.451 70 N N 1.704 120.399 118.700 -0.010 0.000 2.401 70 N HA 0.113 4.853 4.740 0.000 0.000 0.255 70 N C -0.636 174.841 175.510 -0.056 0.000 1.110 70 N CA 0.313 53.302 53.050 -0.101 0.000 0.949 70 N CB 0.438 38.953 38.487 0.046 0.000 1.110 70 N HN 0.581 nan 8.380 nan 0.000 0.490 71 L N 3.673 124.866 121.223 -0.050 0.000 2.818 71 L HA 0.140 4.480 4.340 0.000 0.000 0.243 71 L C 1.848 178.938 176.870 0.365 0.000 1.185 71 L CA -0.231 54.728 54.840 0.198 0.000 0.988 71 L CB 0.389 42.628 42.059 0.299 0.000 1.292 71 L HN 0.288 nan 8.230 nan 0.000 0.519 72 V N -0.052 119.988 119.914 0.210 0.000 2.252 72 V HA -0.287 3.833 4.120 0.000 0.000 0.249 72 V C 2.505 178.674 176.094 0.125 0.000 1.056 72 V CA 1.818 64.203 62.300 0.140 0.000 1.022 72 V CB -0.260 31.585 31.823 0.036 0.000 0.641 72 V HN 0.494 nan 8.190 nan 0.000 0.445 73 E N 0.256 120.515 120.200 0.098 0.000 2.160 73 E HA -0.185 4.165 4.350 0.000 0.000 0.195 73 E C 2.095 178.746 176.600 0.084 0.000 0.991 73 E CA 1.060 57.500 56.400 0.067 0.000 0.810 73 E CB -0.507 29.221 29.700 0.046 0.000 0.742 73 E HN 0.677 nan 8.360 nan 0.000 0.466 74 N N -0.211 118.578 118.700 0.148 0.000 2.244 74 N HA -0.146 4.595 4.740 0.000 0.000 0.183 74 N C 1.028 176.548 175.510 0.018 0.000 1.016 74 N CA 0.824 53.925 53.050 0.085 0.000 0.866 74 N CB -0.087 38.483 38.487 0.140 0.000 0.980 74 N HN 0.271 nan 8.380 nan 0.000 0.430 75 Y N 0.952 121.337 120.300 0.142 0.000 2.485 75 Y HA 0.210 4.760 4.550 0.000 0.000 0.260 75 Y C 0.409 176.311 175.900 0.004 0.000 1.173 75 Y CA -0.282 57.911 58.100 0.155 0.000 1.252 75 Y CB 0.235 38.891 38.460 0.326 0.000 1.123 75 Y HN -0.305 nan 8.280 nan 0.000 0.524 76 K N 2.611 123.054 120.400 0.072 0.000 2.511 76 K HA -0.092 4.229 4.320 0.000 0.000 0.280 76 K C 0.634 177.229 176.600 -0.009 0.000 1.008 76 K CA 0.540 56.823 56.287 -0.006 0.000 1.050 76 K CB 0.138 32.632 32.500 -0.010 0.000 0.889 76 K HN 0.387 nan 8.250 nan 0.000 0.484 88 T N 2.623 117.157 114.554 -0.032 0.000 2.913 88 T HA 0.361 4.712 4.350 0.000 0.000 0.287 88 T C 1.453 176.121 174.700 -0.053 0.000 1.008 88 T CA -0.449 61.616 62.100 -0.058 0.000 1.067 88 T CB 1.406 70.232 68.868 -0.071 0.000 0.996 88 T HN 0.641 nan 8.240 nan 0.000 0.513 89 I N 2.109 122.629 120.570 -0.083 0.000 2.264 89 I HA -0.166 4.004 4.170 0.000 0.000 0.248 89 I C 2.115 178.248 176.117 0.028 0.000 1.111 89 I CA 1.783 63.061 61.300 -0.037 0.000 1.382 89 I CB -0.247 37.731 38.000 -0.035 0.000 1.060 89 I HN 0.571 nan 8.210 nan 0.000 0.418 90 K N -0.180 120.155 120.400 -0.109 0.000 2.026 90 K HA -0.231 4.089 4.320 0.000 0.000 0.208 90 K C 2.161 178.814 176.600 0.089 0.000 1.048 90 K CA 1.964 58.238 56.287 -0.021 0.000 0.929 90 K CB -0.374 32.034 32.500 -0.152 0.000 0.713 90 K HN 0.470 nan 8.250 nan 0.000 0.439 91 Q N 0.511 120.333 119.800 0.037 0.000 2.084 91 Q HA -0.131 4.210 4.340 0.000 0.000 0.202 91 Q C 2.216 178.259 176.000 0.072 0.000 0.978 91 Q CA 1.424 57.255 55.803 0.046 0.000 0.844 91 Q CB -0.084 28.665 28.738 0.018 0.000 0.898 91 Q HN 0.095 nan 8.270 nan 0.000 0.426 92 V N 0.832 120.800 119.914 0.090 0.000 2.343 92 V HA -0.260 3.860 4.120 0.000 0.000 0.247 92 V C 2.074 178.267 176.094 0.165 0.000 1.051 92 V CA 1.564 63.946 62.300 0.136 0.000 1.036 92 V CB -0.460 31.469 31.823 0.177 0.000 0.654 92 V HN 0.366 nan 8.190 nan 0.000 0.451 93 I N -0.016 120.672 120.570 0.198 0.000 2.252 93 I HA -0.200 3.970 4.170 0.000 0.000 0.245 93 I C 2.311 178.483 176.117 0.091 0.000 1.102 93 I CA 1.457 62.861 61.300 0.173 0.000 1.385 93 I CB -0.485 37.656 38.000 0.235 0.000 1.064 93 I HN 0.306 nan 8.210 nan 0.000 0.414 94 D N 1.011 121.474 120.400 0.105 0.000 2.104 94 D HA -0.193 4.447 4.640 0.000 0.000 0.194 94 D C 1.785 178.091 176.300 0.010 0.000 0.994 94 D CA 1.340 55.382 54.000 0.070 0.000 0.830 94 D CB -0.399 40.448 40.800 0.078 0.000 0.959 94 D HN 0.279 nan 8.370 nan 0.000 0.452 95 D N -0.104 120.305 120.400 0.015 0.000 2.117 95 D HA -0.121 4.520 4.640 0.000 0.000 0.197 95 D C 1.997 178.245 176.300 -0.086 0.000 0.987 95 D CA 0.779 54.766 54.000 -0.021 0.000 0.829 95 D CB -0.345 40.463 40.800 0.014 0.000 0.961 95 D HN 0.035 nan 8.370 nan 0.000 0.460 96 S N 0.020 115.675 115.700 -0.075 0.000 2.370 96 S HA -0.122 4.348 4.470 0.000 0.000 0.226 96 S C 2.141 176.631 174.600 -0.182 0.000 1.033 96 S CA 0.695 58.802 58.200 -0.154 0.000 1.011 96 S CB -0.246 62.887 63.200 -0.112 0.000 0.852 96 S HN 0.191 nan 8.310 nan 0.000 0.457 97 I N 0.969 121.462 120.570 -0.127 0.000 2.286 97 I HA -0.146 4.024 4.170 0.000 0.000 0.248 97 I C 2.087 178.110 176.117 -0.158 0.000 1.115 97 I CA 1.095 62.311 61.300 -0.140 0.000 1.392 97 I CB -0.323 37.636 38.000 -0.069 0.000 1.065 97 I HN 0.341 nan 8.210 nan 0.000 0.418 98 I N 0.463 120.942 120.570 -0.151 0.000 2.286 98 I HA -0.285 3.885 4.170 0.000 0.000 0.248 98 I C 2.329 178.319 176.117 -0.211 0.000 1.115 98 I CA 1.326 62.507 61.300 -0.198 0.000 1.392 98 I CB -0.220 37.623 38.000 -0.261 0.000 1.065 98 I HN 0.203 nan 8.210 nan 0.000 0.418 99 L N 0.206 121.305 121.223 -0.207 0.000 2.265 99 L HA -0.194 4.146 4.340 0.000 0.000 0.215 99 L C 2.356 179.113 176.870 -0.189 0.000 1.117 99 L CA 0.891 55.614 54.840 -0.194 0.000 0.782 99 L CB -0.411 41.495 42.059 -0.255 0.000 0.914 99 L HN 0.311 nan 8.230 nan 0.000 0.441 100 L N -0.583 120.495 121.223 -0.240 0.000 2.265 100 L HA -0.081 4.259 4.340 0.000 0.000 0.215 100 L C 1.775 178.542 176.870 -0.172 0.000 1.117 100 L CA 0.699 55.367 54.840 -0.286 0.000 0.782 100 L CB -1.023 40.797 42.059 -0.399 0.000 0.914 100 L HN 0.506 nan 8.230 nan 0.000 0.441 101 G N 0.490 109.206 108.800 -0.139 0.000 2.591 101 G HA2 -0.388 3.572 3.960 0.000 0.000 0.298 101 G HA3 -0.388 3.572 3.960 0.000 0.000 0.298 101 G C 0.618 175.476 174.900 -0.070 0.000 1.195 101 G CA 0.443 45.486 45.100 -0.096 0.000 0.989 101 G HN 0.306 nan 8.290 nan 0.000 0.551 102 N N 1.570 120.245 118.700 -0.042 0.000 2.353 102 N HA 0.055 4.795 4.740 0.000 0.000 0.185 102 N C 0.890 176.398 175.510 -0.003 0.000 1.098 102 N CA 0.596 53.633 53.050 -0.021 0.000 0.872 102 N CB 0.118 38.598 38.487 -0.012 0.000 0.970 102 N HN 0.569 nan 8.380 nan 0.000 0.467 103 K N 1.260 121.660 120.400 -0.000 0.000 2.455 103 K HA -0.006 4.314 4.320 0.000 0.000 0.269 103 K C 0.413 177.067 176.600 0.091 0.000 0.972 103 K CA 0.716 57.039 56.287 0.060 0.000 0.938 103 K CB 0.461 33.016 32.500 0.092 0.000 0.931 103 K HN 0.143 nan 8.250 nan 0.000 0.507 104 Q N 0.385 120.277 119.800 0.153 0.000 2.605 104 Q HA 0.299 4.639 4.340 0.000 0.000 0.296 104 Q C -0.632 175.468 176.000 0.166 0.000 1.056 104 Q CA -1.095 54.797 55.803 0.148 0.000 0.778 104 Q CB 1.787 30.562 28.738 0.062 0.000 1.497 104 Q HN 0.611 nan 8.270 nan 0.000 0.443 105 N N -0.952 117.809 118.700 0.102 0.000 2.869 105 N HA -0.156 4.584 4.740 0.000 0.000 0.249 105 N C -1.607 173.859 175.510 -0.074 0.000 1.104 105 N CA 0.778 53.826 53.050 -0.003 0.000 0.760 105 N CB -1.324 37.115 38.487 -0.081 0.000 1.108 105 N HN 0.452 nan 8.380 nan 0.000 0.555 106 Y N -0.114 120.161 120.300 -0.042 0.000 2.323 106 Y HA 0.302 4.852 4.550 0.000 0.000 0.331 106 Y C 1.915 177.774 175.900 -0.068 0.000 1.092 106 Y CA -0.608 57.458 58.100 -0.057 0.000 1.150 106 Y CB 1.086 39.505 38.460 -0.068 0.000 1.200 106 Y HN -0.221 nan 8.280 nan 0.000 0.472 107 V N 2.067 121.998 119.914 0.027 0.000 2.324 107 V HA -0.346 3.774 4.120 0.000 0.000 0.250 107 V C 2.250 178.320 176.094 -0.040 0.000 1.060 107 V CA 2.331 64.614 62.300 -0.029 0.000 1.042 107 V CB -0.482 31.292 31.823 -0.081 0.000 0.650 107 V HN 0.894 nan 8.190 nan 0.000 0.450 108 Q N 0.114 119.894 119.800 -0.033 0.000 2.439 108 Q HA -0.245 4.095 4.340 0.000 0.000 0.211 108 Q C 1.778 177.739 176.000 -0.064 0.000 0.978 108 Q CA 1.611 57.366 55.803 -0.080 0.000 0.897 108 Q CB -0.421 28.264 28.738 -0.088 0.000 0.956 108 Q HN 0.703 nan 8.270 nan 0.000 0.483 109 Q N 0.439 120.233 119.800 -0.010 0.000 2.354 109 Q HA 0.228 4.569 4.340 0.000 0.000 0.203 109 Q C 0.404 176.399 176.000 -0.009 0.000 0.933 109 Q CA -0.228 55.574 55.803 -0.002 0.000 0.901 109 Q CB 0.322 29.082 28.738 0.036 0.000 1.007 109 Q HN 0.389 nan 8.270 nan 0.000 0.495 110 I N 1.556 122.113 120.570 -0.021 0.000 2.821 110 I HA -0.135 4.035 4.170 0.000 0.000 0.294 110 I C 1.055 177.152 176.117 -0.034 0.000 1.210 110 I CA 0.938 62.224 61.300 -0.023 0.000 1.430 110 I CB 0.010 37.989 38.000 -0.034 0.000 1.356 110 I HN 0.404 nan 8.210 nan 0.000 0.563 111 G N 3.645 112.444 108.800 -0.002 0.000 2.273 111 G HA2 -0.229 3.731 3.960 0.000 0.000 0.280 111 G HA3 -0.229 3.731 3.960 0.000 0.000 0.280 111 G C 0.127 175.062 174.900 0.059 0.000 1.047 111 G CA 0.252 45.364 45.100 0.020 0.000 0.869 111 G HN 0.658 nan 8.290 nan 0.000 0.502 112 T N -0.130 114.459 114.554 0.059 0.000 2.900 112 T HA 0.712 5.063 4.350 0.000 0.000 0.295 112 T C -0.263 174.487 174.700 0.084 0.000 1.044 112 T CA 0.198 62.361 62.100 0.106 0.000 0.995 112 T CB 1.846 70.756 68.868 0.070 0.000 1.072 112 T HN 0.276 nan 8.240 nan 0.000 0.473 113 T N 2.611 117.224 114.554 0.099 0.000 2.841 113 T HA 0.541 4.891 4.350 0.000 0.000 0.285 113 T C -0.574 174.168 174.700 0.070 0.000 0.991 113 T CA -0.569 61.570 62.100 0.066 0.000 0.966 113 T CB 1.498 70.399 68.868 0.056 0.000 0.962 113 T HN 0.491 nan 8.240 nan 0.000 0.438 114 T N 3.899 118.482 114.554 0.048 0.000 2.779 114 T HA 0.626 4.976 4.350 0.000 0.000 0.280 114 T C -0.234 174.492 174.700 0.044 0.000 0.987 114 T CA -0.517 61.609 62.100 0.044 0.000 0.966 114 T CB 0.369 69.240 68.868 0.005 0.000 0.933 114 T HN 0.468 nan 8.240 nan 0.000 0.442 115 I N 3.152 123.770 120.570 0.081 0.000 2.476 115 I HA 0.472 4.642 4.170 0.000 0.000 0.281 115 I C 1.043 177.250 176.117 0.150 0.000 1.040 115 I CA -0.539 60.815 61.300 0.090 0.000 1.094 115 I CB 1.075 39.124 38.000 0.082 0.000 1.219 115 I HN 0.903 nan 8.210 nan 0.000 0.450 116 G N 5.327 114.178 108.800 0.085 0.000 2.583 116 G HA2 -0.352 3.608 3.960 0.000 0.000 0.292 116 G HA3 -0.352 3.608 3.960 0.000 0.000 0.292 116 G C 0.204 175.105 174.900 0.002 0.000 1.203 116 G CA 0.465 45.626 45.100 0.103 0.000 0.987 116 G HN 0.477 nan 8.290 nan 0.000 0.554 117 F N 1.404 121.385 119.950 0.052 0.000 2.731 117 F HA 0.437 4.964 4.527 0.000 0.000 0.304 117 F C 0.671 176.258 175.800 -0.356 0.000 1.133 117 F CA 0.212 58.114 58.000 -0.163 0.000 1.380 117 F CB -0.052 38.785 39.000 -0.271 0.000 1.079 117 F HN 0.235 nan 8.300 nan 0.000 0.550 118 Y N -1.121 119.253 120.300 0.123 0.000 2.409 118 Y HA 0.604 5.155 4.550 0.000 0.000 0.339 118 Y C -0.201 175.727 175.900 0.046 0.000 1.033 118 Y CA -1.649 56.499 58.100 0.081 0.000 1.094 118 Y CB 1.483 39.980 38.460 0.062 0.000 1.210 118 Y HN -0.450 nan 8.280 nan 0.000 0.456 119 V N 2.577 122.596 119.914 0.175 0.000 2.531 119 V HA 0.427 4.547 4.120 0.000 0.000 0.301 119 V C -0.601 175.563 176.094 0.117 0.000 1.034 119 V CA -0.958 61.429 62.300 0.145 0.000 0.865 119 V CB 1.715 33.629 31.823 0.151 0.000 0.995 119 V HN 0.813 nan 8.190 nan 0.000 0.424 120 E N 3.146 123.401 120.200 0.091 0.000 2.359 120 E HA 0.822 5.172 4.350 0.000 0.000 0.266 120 E C -1.828 174.798 176.600 0.042 0.000 0.920 120 E CA -0.546 55.814 56.400 -0.067 0.000 0.788 120 E CB 2.928 32.601 29.700 -0.046 0.000 1.279 120 E HN 0.684 nan 8.360 nan 0.000 0.438 129 Q N -0.013 119.560 119.800 -0.378 0.000 2.084 129 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 129 Q C 1.026 176.956 176.000 -0.117 0.000 0.978 129 Q CA 2.189 57.871 55.803 -0.202 0.000 0.844 129 Q CB 0.097 28.774 28.738 -0.101 0.000 0.898 129 Q HN 0.573 nan 8.270 nan 0.000 0.426 130 T N 1.509 115.980 114.554 -0.138 0.000 2.857 130 T HA -0.007 4.343 4.350 0.000 0.000 0.266 130 T C 1.761 176.365 174.700 -0.160 0.000 1.048 130 T CA 0.718 62.781 62.100 -0.062 0.000 1.139 130 T CB -0.102 68.742 68.868 -0.041 0.000 0.874 130 T HN 0.166 nan 8.240 nan 0.000 0.455 131 L N -0.046 120.944 121.223 -0.389 0.000 2.456 131 L HA -0.033 4.308 4.340 0.000 0.000 0.224 131 L C 1.831 178.801 176.870 0.166 0.000 1.148 131 L CA 0.874 55.471 54.840 -0.404 0.000 0.825 131 L CB -0.446 41.410 42.059 -0.338 0.000 0.937 131 L HN 0.286 nan 8.230 nan 0.000 0.450 132 Y N -0.288 120.006 120.300 -0.010 0.000 2.482 132 Y HA 0.102 4.652 4.550 0.000 0.000 0.270 132 Y C 1.912 177.849 175.900 0.062 0.000 1.152 132 Y CA -0.980 57.143 58.100 0.038 0.000 1.292 132 Y CB -0.687 37.785 38.460 0.020 0.000 1.070 132 Y HN 0.138 nan 8.280 nan 0.000 0.528 133 S N -0.104 115.746 115.700 0.249 0.000 2.580 133 S HA -0.010 4.460 4.470 0.000 0.000 0.266 133 S C 1.656 176.324 174.600 0.113 0.000 1.354 133 S CA 0.114 58.414 58.200 0.166 0.000 1.008 133 S CB 1.075 64.375 63.200 0.166 0.000 0.898 133 S HN 0.350 nan 8.310 nan 0.000 0.555 134 S N 1.538 117.255 115.700 0.028 0.000 2.399 134 S HA -0.179 4.291 4.470 0.000 0.000 0.231 134 S C 1.537 176.076 174.600 -0.102 0.000 1.022 134 S CA 1.020 59.196 58.200 -0.040 0.000 0.983 134 S CB -0.897 62.268 63.200 -0.059 0.000 0.803 134 S HN 0.737 nan 8.310 nan 0.000 0.480 135 N N 1.527 120.140 118.700 -0.144 0.000 2.043 135 N HA -0.008 4.732 4.740 0.000 0.000 0.193 135 N C 1.316 176.657 175.510 -0.282 0.000 1.037 135 N CA 1.503 54.335 53.050 -0.363 0.000 0.851 135 N CB -0.717 37.107 38.487 -1.105 0.000 1.027 135 N HN 0.505 nan 8.380 nan 0.000 0.422 136 F N 1.280 121.176 119.950 -0.089 0.000 2.325 136 F HA 0.060 4.587 4.527 0.000 0.000 0.299 136 F C 2.378 178.202 175.800 0.040 0.000 1.090 136 F CA 0.596 58.688 58.000 0.153 0.000 1.392 136 F CB 0.025 39.190 39.000 0.274 0.000 1.053 136 F HN -0.053 nan 8.300 nan 0.000 0.521 137 R N -0.011 120.543 120.500 0.091 0.000 2.075 137 R HA -0.116 4.224 4.340 0.000 0.000 0.232 137 R C 1.963 178.188 176.300 -0.124 0.000 1.126 137 R CA 1.224 57.293 56.100 -0.052 0.000 0.963 137 R CB -0.404 29.863 30.300 -0.055 0.000 0.858 137 R HN 0.224 nan 8.270 nan 0.000 0.435 138 N N 0.821 119.410 118.700 -0.185 0.000 2.166 138 N HA -0.152 4.588 4.740 0.000 0.000 0.186 138 N C 1.714 177.167 175.510 -0.096 0.000 1.019 138 N CA 0.899 53.746 53.050 -0.338 0.000 0.856 138 N CB -0.123 37.786 38.487 -0.962 0.000 0.993 138 N HN 0.079 nan 8.380 nan 0.000 0.426 139 L N 1.215 122.524 121.223 0.143 0.000 2.046 139 L HA -0.078 4.263 4.340 0.000 0.000 0.208 139 L C 2.133 179.172 176.870 0.281 0.000 1.077 139 L CA 1.078 56.153 54.840 0.391 0.000 0.747 139 L CB -0.807 41.557 42.059 0.507 0.000 0.896 139 L HN 0.098 nan 8.230 nan 0.000 0.432 140 L N -0.230 120.910 121.223 -0.138 0.000 2.046 140 L HA -0.207 4.133 4.340 0.000 0.000 0.208 140 L C 2.147 178.966 176.870 -0.087 0.000 1.077 140 L CA 1.799 56.343 54.840 -0.493 0.000 0.747 140 L CB -1.024 40.560 42.059 -0.791 0.000 0.896 140 L HN 0.349 nan 8.230 nan 0.000 0.432 141 N N -0.205 118.456 118.700 -0.066 0.000 2.309 141 N HA -0.104 4.637 4.740 0.000 0.000 0.182 141 N C 1.922 177.450 175.510 0.029 0.000 1.018 141 N CA 1.753 54.787 53.050 -0.027 0.000 0.876 141 N CB -0.203 38.243 38.487 -0.067 0.000 0.972 141 N HN 0.467 nan 8.380 nan 0.000 0.434 142 I N -0.686 119.923 120.570 0.066 0.000 2.406 142 I HA -0.130 4.040 4.170 0.000 0.000 0.249 142 I C 1.578 177.725 176.117 0.049 0.000 1.122 142 I CA 0.661 61.987 61.300 0.044 0.000 1.431 142 I CB -0.096 37.934 38.000 0.050 0.000 1.087 142 I HN -0.061 nan 8.210 nan 0.000 0.424 143 F N 1.089 121.101 119.950 0.104 0.000 2.234 143 F HA 0.157 4.684 4.527 0.000 0.000 0.296 143 F C 1.456 177.353 175.800 0.161 0.000 1.089 143 F CA 1.107 59.207 58.000 0.168 0.000 1.343 143 F CB -0.201 38.980 39.000 0.302 0.000 1.040 143 F HN 0.131 nan 8.300 nan 0.000 0.498 144 G N 0.223 109.216 108.800 0.322 0.000 2.712 144 G HA2 -0.207 3.753 3.960 0.000 0.000 0.686 144 G HA3 -0.207 3.753 3.960 0.000 0.000 0.686 144 G C 0.292 175.348 174.900 0.260 0.000 1.181 144 G CA -0.100 45.130 45.100 0.217 0.000 0.762 144 G HN 0.242 nan 8.290 nan 0.000 0.641 145 E N -0.003 120.302 120.200 0.175 0.000 2.048 145 E HA -0.255 4.095 4.350 0.000 0.000 0.202 145 E C 2.034 178.782 176.600 0.248 0.000 1.021 145 E CA 2.005 58.514 56.400 0.182 0.000 0.825 145 E CB -0.048 29.722 29.700 0.116 0.000 0.756 145 E HN 0.698 nan 8.360 nan 0.000 0.454 146 E N -0.033 120.304 120.200 0.228 0.000 2.038 146 E HA -0.231 4.119 4.350 0.000 0.000 0.195 146 E C 1.778 178.605 176.600 0.378 0.000 1.000 146 E CA 1.761 58.325 56.400 0.273 0.000 0.803 146 E CB -0.018 29.820 29.700 0.231 0.000 0.750 146 E HN 0.231 nan 8.360 nan 0.000 0.448 147 D N -0.304 120.321 120.400 0.375 0.000 2.144 147 D HA -0.146 4.494 4.640 0.000 0.000 0.199 147 D C 1.561 178.137 176.300 0.461 0.000 0.984 147 D CA 0.638 54.919 54.000 0.467 0.000 0.834 147 D CB -0.347 40.817 40.800 0.607 0.000 0.955 147 D HN 0.199 nan 8.370 nan 0.000 0.465 148 F N 1.798 121.860 119.950 0.187 0.000 2.102 148 F HA -0.144 4.383 4.527 0.000 0.000 0.298 148 F C 2.038 177.905 175.800 0.111 0.000 1.105 148 F CA 1.398 59.391 58.000 -0.012 0.000 1.239 148 F CB 0.036 39.081 39.000 0.075 0.000 0.991 148 F HN -0.190 nan 8.300 nan 0.000 0.474 149 K N -0.900 119.618 120.400 0.196 0.000 2.044 149 K HA -0.246 4.074 4.320 0.000 0.000 0.210 149 K C 1.998 178.491 176.600 -0.179 0.000 1.049 149 K CA 2.207 58.468 56.287 -0.043 0.000 0.927 149 K CB -0.637 31.787 32.500 -0.128 0.000 0.713 149 K HN 0.353 nan 8.250 nan 0.000 0.443 150 Y N -0.628 119.748 120.300 0.126 0.000 2.373 150 Y HA -0.156 4.395 4.550 0.000 0.000 0.293 150 Y C 2.066 178.126 175.900 0.267 0.000 1.129 150 Y CA 0.686 58.886 58.100 0.166 0.000 1.226 150 Y CB -0.207 38.358 38.460 0.174 0.000 1.000 150 Y HN 0.037 nan 8.280 nan 0.000 0.549 151 F N 0.768 120.849 119.950 0.219 0.000 2.095 151 F HA -0.259 4.268 4.527 0.000 0.000 0.298 151 F C 1.682 177.466 175.800 -0.026 0.000 1.104 151 F CA 1.617 59.643 58.000 0.044 0.000 1.232 151 F CB -0.621 38.026 39.000 -0.589 0.000 0.987 151 F HN -0.072 nan 8.300 nan 0.000 0.475 152 L N -0.268 120.778 121.223 -0.295 0.000 2.362 152 L HA -0.163 4.177 4.340 0.000 0.000 0.219 152 L C 2.143 178.913 176.870 -0.167 0.000 1.134 152 L CA 0.821 55.451 54.840 -0.350 0.000 0.807 152 L CB -0.562 41.319 42.059 -0.297 0.000 0.927 152 L HN 0.272 nan 8.230 nan 0.000 0.447 153 I N -0.974 119.555 120.570 -0.068 0.000 2.729 153 I HA -0.094 4.077 4.170 0.000 0.000 0.256 153 I C 1.726 177.912 176.117 0.114 0.000 1.115 153 I CA 0.534 61.857 61.300 0.038 0.000 1.446 153 I CB -0.115 37.871 38.000 -0.023 0.000 1.176 153 I HN 0.093 nan 8.210 nan 0.000 0.446 154 D N 0.803 121.249 120.400 0.078 0.000 2.312 154 D HA 0.010 4.650 4.640 0.000 0.000 0.211 154 D C 0.063 176.079 176.300 -0.474 0.000 0.964 154 D CA 1.152 55.084 54.000 -0.112 0.000 0.877 154 D CB 0.161 40.933 40.800 -0.048 0.000 0.924 154 D HN 0.132 nan 8.370 nan 0.000 0.515 155 F N -0.235 119.545 119.950 -0.283 0.000 2.546 155 F HA 0.370 4.897 4.527 0.000 0.000 0.320 155 F C -0.153 175.423 175.800 -0.374 0.000 1.076 155 F CA -1.196 56.576 58.000 -0.380 0.000 0.928 155 F CB 1.473 40.075 39.000 -0.662 0.000 1.189 155 F HN -0.393 nan 8.300 nan 0.000 0.465 156 L N 3.256 124.412 121.223 -0.111 0.000 2.276 156 L HA 0.529 4.869 4.340 0.000 0.000 0.286 156 L C -0.573 176.059 176.870 -0.397 0.000 1.061 156 L CA -0.251 54.415 54.840 -0.291 0.000 0.807 156 L CB 1.076 43.030 42.059 -0.175 0.000 1.177 156 L HN 0.282 nan 8.230 nan 0.000 0.429 157 V N 4.339 123.913 119.914 -0.567 0.000 2.409 157 V HA 0.457 4.577 4.120 0.000 0.000 0.291 157 V C -0.584 175.240 176.094 -0.450 0.000 1.020 157 V CA -0.519 61.576 62.300 -0.342 0.000 0.848 157 V CB 1.169 32.918 31.823 -0.123 0.000 0.990 157 V HN 0.364 nan 8.190 nan 0.000 0.430 158 F N 2.031 122.057 119.950 0.127 0.000 2.449 158 F HA 0.636 5.164 4.527 0.000 0.000 0.342 158 F C 0.643 176.629 175.800 0.309 0.000 1.127 158 F CA -0.436 57.687 58.000 0.205 0.000 0.975 158 F CB 2.061 41.155 39.000 0.157 0.000 1.146 158 F HN 0.330 nan 8.300 nan 0.000 0.444 159 T N 2.262 117.059 114.554 0.405 0.000 2.888 159 T HA 0.291 4.641 4.350 0.000 0.000 0.284 159 T C -0.536 174.096 174.700 -0.114 0.000 1.017 159 T CA -0.969 61.270 62.100 0.232 0.000 1.022 159 T CB 1.570 70.657 68.868 0.366 0.000 1.013 159 T HN 0.412 nan 8.240 nan 0.000 0.465 160 K N 2.387 122.531 120.400 -0.426 0.000 2.310 160 K HA 0.320 4.640 4.320 0.000 0.000 0.290 160 K C 0.615 177.072 176.600 -0.238 0.000 1.077 160 K CA -0.187 55.657 56.287 -0.739 0.000 0.922 160 K CB 0.102 32.197 32.500 -0.675 0.000 1.057 160 K HN 0.332 nan 8.250 nan 0.000 0.479 161 V N 3.482 123.291 119.914 -0.175 0.000 2.599 161 V HA 0.020 4.140 4.120 0.000 0.000 0.245 161 V C 0.331 176.400 176.094 -0.042 0.000 1.046 161 V CA 1.075 63.347 62.300 -0.047 0.000 1.065 161 V CB -0.337 31.479 31.823 -0.011 0.000 0.703 161 V HN 0.831 nan 8.190 nan 0.000 0.464 162 E N -0.995 119.164 120.200 -0.068 0.000 2.460 162 E HA 0.410 4.760 4.350 0.000 0.000 0.277 162 E C -1.323 175.250 176.600 -0.045 0.000 1.010 162 E CA -1.061 55.316 56.400 -0.037 0.000 0.838 162 E CB 0.733 30.425 29.700 -0.014 0.000 1.448 162 E HN 0.216 nan 8.360 nan 0.000 0.462 163 Q N 1.362 121.151 119.800 -0.018 0.000 2.362 163 Q HA 0.015 4.355 4.340 0.000 0.000 0.305 163 Q C -0.297 175.708 176.000 0.008 0.000 1.120 163 Q CA 0.238 56.038 55.803 -0.005 0.000 1.011 163 Q CB -0.524 28.216 28.738 0.003 0.000 1.048 163 Q HN 0.584 nan 8.270 nan 0.000 0.386 164 N N 0.923 119.640 118.700 0.028 0.000 2.725 164 N HA -0.167 4.573 4.740 0.000 0.000 0.251 164 N C -1.148 174.419 175.510 0.096 0.000 1.031 164 N CA 1.223 54.327 53.050 0.091 0.000 0.720 164 N CB -0.903 37.623 38.487 0.065 0.000 0.930 164 N HN 0.905 nan 8.380 nan 0.000 0.543 165 G N 0.744 109.565 108.800 0.035 0.000 2.866 165 G HA2 0.507 4.467 3.960 0.000 0.000 0.291 165 G HA3 0.507 4.467 3.960 0.000 0.000 0.291 165 G C -1.224 173.661 174.900 -0.024 0.000 1.476 165 G CA -0.444 44.679 45.100 0.039 0.000 1.048 165 G HN 0.193 nan 8.290 nan 0.000 0.542 166 Y N 1.032 121.349 120.300 0.029 0.000 2.387 166 Y HA 0.718 5.268 4.550 0.000 0.000 0.330 166 Y C 0.004 175.966 175.900 0.103 0.000 1.133 166 Y CA -0.941 57.201 58.100 0.071 0.000 1.152 166 Y CB 2.456 40.944 38.460 0.047 0.000 1.215 166 Y HN 0.501 nan 8.280 nan 0.000 0.466 167 L N 2.577 123.974 121.223 0.289 0.000 2.431 167 L HA 0.449 4.789 4.340 0.000 0.000 0.266 167 L C -0.947 176.084 176.870 0.268 0.000 0.978 167 L CA -0.756 54.219 54.840 0.226 0.000 0.822 167 L CB 2.175 44.301 42.059 0.112 0.000 1.310 167 L HN 0.680 nan 8.230 nan 0.000 0.409 168 Q N 2.429 122.353 119.800 0.206 0.000 2.286 168 Q HA 0.439 4.779 4.340 0.000 0.000 0.257 168 Q C 0.167 176.107 176.000 -0.100 0.000 0.941 168 Q CA 0.084 55.837 55.803 -0.084 0.000 0.912 168 Q CB 1.299 29.931 28.738 -0.177 0.000 1.192 168 Q HN 0.732 nan 8.270 nan 0.000 0.410 169 V N 0.272 120.096 119.914 -0.149 0.000 3.556 169 V HA 0.699 4.819 4.120 0.000 0.000 0.287 169 V C 0.069 176.049 176.094 -0.190 0.000 1.422 169 V CA 0.479 62.695 62.300 -0.141 0.000 1.038 169 V CB 0.227 31.981 31.823 -0.116 0.000 0.850 169 V HN 0.636 nan 8.190 nan 0.000 0.437 170 A N -0.999 121.690 122.820 -0.219 0.000 2.610 170 A HA 0.869 5.190 4.320 0.000 0.000 0.291 170 A C 0.149 177.609 177.584 -0.207 0.000 1.086 170 A CA 0.010 51.930 52.037 -0.195 0.000 0.677 170 A CB 0.812 19.681 19.000 -0.219 0.000 1.278 170 A HN 2.027 nan 8.150 nan 0.000 0.414 171 G N -1.405 107.352 108.800 -0.072 0.000 2.710 171 G HA2 0.294 4.254 3.960 0.000 0.000 0.668 171 G HA3 0.294 4.254 3.960 0.000 0.000 0.668 171 G C -0.331 174.458 174.900 -0.186 0.000 1.320 171 G CA -0.462 44.615 45.100 -0.040 0.000 0.860 171 G HN 1.865 nan 8.290 nan 0.000 0.538 172 V N 0.542 120.198 119.914 -0.429 0.000 2.540 172 V HA 0.184 4.304 4.120 0.000 0.000 0.297 172 V C 1.668 177.652 176.094 -0.183 0.000 1.024 172 V CA 0.135 62.085 62.300 -0.583 0.000 1.105 172 V CB 0.281 31.867 31.823 -0.394 0.000 0.938 172 V HN 1.020 nan 8.190 nan 0.000 0.482 173 C N 6.500 125.703 119.300 -0.162 0.000 2.437 173 C HA -0.051 4.409 4.460 0.000 0.000 0.399 173 C C 1.949 176.991 174.990 0.087 0.000 1.478 173 C CA -0.223 58.776 59.018 -0.032 0.000 1.538 173 C CB -0.919 26.806 27.740 -0.025 0.000 2.506 173 C HN 0.938 nan 8.230 nan 0.000 0.603 174 L N 4.430 125.749 121.223 0.160 0.000 2.043 174 L HA -0.156 4.184 4.340 0.000 0.000 0.212 174 L C 2.212 179.224 176.870 0.236 0.000 1.075 174 L CA 2.203 57.198 54.840 0.258 0.000 0.752 174 L CB -1.034 41.185 42.059 0.268 0.000 0.891 174 L HN 0.847 nan 8.230 nan 0.000 0.432 175 N N -1.074 117.718 118.700 0.153 0.000 2.192 175 N HA -0.242 4.498 4.740 0.000 0.000 0.188 175 N C 1.793 177.389 175.510 0.143 0.000 1.013 175 N CA 1.311 54.453 53.050 0.155 0.000 0.863 175 N CB -0.081 38.472 38.487 0.110 0.000 0.990 175 N HN 0.448 nan 8.380 nan 0.000 0.430 176 Q N -0.955 118.883 119.800 0.063 0.000 2.170 176 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 176 Q C 1.427 177.358 176.000 -0.114 0.000 0.976 176 Q CA 1.346 57.105 55.803 -0.074 0.000 0.858 176 Q CB -0.325 28.278 28.738 -0.225 0.000 0.907 176 Q HN 0.655 nan 8.270 nan 0.000 0.433 177 Y N -1.416 118.918 120.300 0.056 0.000 2.262 177 Y HA -0.094 4.456 4.550 0.000 0.000 0.295 177 Y C 2.011 177.985 175.900 0.123 0.000 1.121 177 Y CA 0.372 58.512 58.100 0.068 0.000 1.144 177 Y CB -0.383 38.117 38.460 0.068 0.000 1.043 177 Y HN -0.005 nan 8.280 nan 0.000 0.528 178 F N 0.797 120.835 119.950 0.147 0.000 2.091 178 F HA -0.290 4.237 4.527 0.000 0.000 0.299 178 F C 2.474 178.301 175.800 0.046 0.000 1.103 178 F CA 1.688 59.727 58.000 0.064 0.000 1.228 178 F CB -0.810 38.201 39.000 0.017 0.000 0.984 178 F HN -0.115 nan 8.300 nan 0.000 0.477 179 S N -0.501 115.263 115.700 0.106 0.000 2.380 179 S HA -0.209 4.261 4.470 0.000 0.000 0.229 179 S C 2.272 176.853 174.600 -0.031 0.000 1.043 179 S CA 1.480 59.698 58.200 0.030 0.000 1.038 179 S CB -0.717 62.532 63.200 0.081 0.000 0.872 179 S HN 0.247 nan 8.310 nan 0.000 0.456 180 V N 1.146 121.046 119.914 -0.023 0.000 2.346 180 V HA -0.127 3.994 4.120 0.000 0.000 0.244 180 V C 2.537 178.602 176.094 -0.048 0.000 1.037 180 V CA 1.798 64.078 62.300 -0.033 0.000 1.029 180 V CB -0.623 31.181 31.823 -0.031 0.000 0.663 180 V HN 0.364 nan 8.190 nan 0.000 0.454 181 Q N 0.597 120.368 119.800 -0.049 0.000 2.030 181 Q HA -0.121 4.220 4.340 0.000 0.000 0.204 181 Q C 0.812 176.703 176.000 -0.182 0.000 0.986 181 Q CA 1.783 57.537 55.803 -0.081 0.000 0.843 181 Q CB -0.150 28.559 28.738 -0.047 0.000 0.904 181 Q HN 0.444 nan 8.270 nan 0.000 0.420 182 V N 2.484 122.184 119.914 -0.358 0.000 2.257 182 V HA 0.261 4.381 4.120 0.000 0.000 0.269 182 V C -0.791 175.170 176.094 -0.222 0.000 1.040 182 V CA -0.521 61.555 62.300 -0.373 0.000 0.813 182 V CB 0.878 32.269 31.823 -0.720 0.000 1.065 182 V HN 0.165 nan 8.190 nan 0.000 0.457 183 K N 4.155 124.492 120.400 -0.105 0.000 2.310 183 K HA 0.450 4.770 4.320 0.000 0.000 0.290 183 K C -0.256 176.355 176.600 0.017 0.000 1.077 183 K CA -0.050 56.220 56.287 -0.029 0.000 0.922 183 K CB 1.004 33.488 32.500 -0.026 0.000 1.057 183 K HN 0.609 nan 8.250 nan 0.000 0.479 184 Q N 3.074 122.939 119.800 0.108 0.000 2.323 184 Q HA 0.151 4.491 4.340 0.000 0.000 0.271 184 Q C 0.168 176.240 176.000 0.120 0.000 1.048 184 Q CA -0.751 55.146 55.803 0.157 0.000 0.792 184 Q CB 1.125 30.032 28.738 0.281 0.000 1.280 184 Q HN 0.323 nan 8.270 nan 0.000 0.441 185 K N 2.127 122.532 120.400 0.009 0.000 1.963 185 K HA 0.014 4.335 4.320 0.000 0.000 0.216 185 K C 0.047 176.496 176.600 -0.253 0.000 1.045 185 K CA 1.417 57.643 56.287 -0.101 0.000 0.954 185 K CB -0.055 32.395 32.500 -0.083 0.000 0.732 185 K HN 0.483 nan 8.250 nan 0.000 0.442 186 K N -0.517 119.762 120.400 -0.202 0.000 2.281 186 K HA 0.362 4.682 4.320 0.000 0.000 0.242 186 K C -1.052 175.475 176.600 -0.122 0.000 0.971 186 K CA -0.791 55.287 56.287 -0.348 0.000 0.834 186 K CB 2.071 34.395 32.500 -0.295 0.000 1.181 186 K HN 0.174 nan 8.250 nan 0.000 0.435 187 W N -0.338 120.859 121.300 -0.171 0.000 3.161 187 W HA 0.285 4.945 4.660 0.000 0.000 0.314 187 W C -0.879 175.508 176.519 -0.219 0.000 1.245 187 W CA -0.817 56.444 57.345 -0.140 0.000 1.191 187 W CB -0.461 28.984 29.460 -0.026 0.000 1.392 187 W HN 0.496 nan 8.180 nan 0.000 0.568 188 Y N 1.513 122.031 120.300 0.364 0.000 2.448 188 Y HA 0.197 4.747 4.550 0.000 0.000 0.289 188 Y C 0.847 176.951 175.900 0.341 0.000 1.114 188 Y CA 1.469 59.716 58.100 0.245 0.000 1.235 188 Y CB 0.409 38.952 38.460 0.138 0.000 1.045 188 Y HN 0.412 nan 8.280 nan 0.000 0.554 189 K N 0.247 120.962 120.400 0.524 0.000 2.622 189 K HA 0.218 4.538 4.320 0.000 0.000 0.263 189 K C -1.909 174.614 176.600 -0.128 0.000 0.947 189 K CA -0.706 55.733 56.287 0.253 0.000 0.885 189 K CB 0.346 32.950 32.500 0.173 0.000 1.362 189 K HN 0.161 nan 8.250 nan 0.000 0.413 190 N N 2.528 120.991 118.700 -0.394 0.000 2.827 190 N HA 0.209 4.949 4.740 0.000 0.000 0.240 190 N C -1.305 174.014 175.510 -0.317 0.000 1.352 190 N CA -0.955 51.815 53.050 -0.467 0.000 0.760 190 N CB 0.818 38.823 38.487 -0.803 0.000 1.426 190 N HN 0.520 nan 8.380 nan 0.000 0.561 191 N N 0.000 118.605 118.700 -0.159 0.000 1.763 191 N HA 0.000 4.740 4.740 0.000 0.000 0.220 191 N CA 0.000 52.986 53.050 -0.107 0.000 0.885 191 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 191 N HN 0.000 nan 8.380 nan 0.000 0.667