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 3mer_1_A DATA FIRST_RESID 16 DATA SEQUENCE EPNDFLVSVA NQIPQGKILC LAEGEGRNAC FLASLGYEVT AVDQSSVGLA DATA SEQUENCE KAKQLAQEKG VKITTVQSNL ADFDIVADAW EGIVSIFCHL PSSLRQQLYP DATA SEQUENCE KVYQGLKPGG VFILEGFAPE QLQYNTGGPK DLDLLPKLET LQSELPSLNW DATA SEQUENCE LIANNLERNX XXXXXXXXKA ALIQLLGQKL EH 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.556 176.600 -0.073 0.000 1.382 16 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 16 E CB 0.000 29.679 29.700 -0.034 0.000 0.812 17 P HA 0.104 nan 4.420 nan 0.000 0.274 17 P C 0.214 177.402 177.300 -0.186 0.000 1.256 17 P CA -0.534 62.457 63.100 -0.181 0.000 0.795 17 P CB 0.869 32.337 31.700 -0.386 0.000 1.038 18 N N 1.155 119.781 118.700 -0.123 0.000 2.412 18 N HA -0.083 4.693 4.740 0.060 0.000 0.258 18 N C 0.369 175.812 175.510 -0.113 0.000 1.236 18 N CA 0.188 53.205 53.050 -0.056 0.000 0.882 18 N CB 0.347 38.839 38.487 0.009 0.000 1.066 18 N HN 0.177 nan 8.380 nan 0.000 0.465 19 D N 3.131 123.501 120.400 -0.050 0.000 2.144 19 D HA -0.162 4.514 4.640 0.060 0.000 0.199 19 D C 1.324 177.625 176.300 0.002 0.000 0.984 19 D CA 1.051 55.021 54.000 -0.050 0.000 0.834 19 D CB -0.247 40.551 40.800 -0.003 0.000 0.955 19 D HN 0.666 nan 8.370 nan 0.000 0.465 20 F N 0.622 120.516 119.950 -0.092 0.000 2.146 20 F HA -0.129 4.392 4.527 -0.011 0.000 0.298 20 F C 2.035 177.786 175.800 -0.082 0.000 1.096 20 F CA 0.530 58.479 58.000 -0.085 0.000 1.275 20 F CB 0.031 38.967 39.000 -0.107 0.000 1.008 20 F HN -0.080 nan 8.300 nan 0.000 0.480 21 L N 0.582 121.702 121.223 -0.172 0.000 2.046 21 L HA -0.119 4.257 4.340 0.060 0.000 0.208 21 L C 2.438 179.218 176.870 -0.149 0.000 1.077 21 L CA 1.990 56.700 54.840 -0.216 0.000 0.747 21 L CB -0.931 41.078 42.059 -0.084 0.000 0.896 21 L HN 0.227 nan 8.230 nan 0.000 0.432 22 V N -2.499 117.285 119.914 -0.216 0.000 2.667 22 V HA -0.111 4.045 4.120 0.060 0.000 0.252 22 V C 2.392 178.456 176.094 -0.050 0.000 1.065 22 V CA 1.630 63.834 62.300 -0.159 0.000 1.083 22 V CB -1.357 30.201 31.823 -0.443 0.000 0.692 22 V HN 0.665 nan 8.190 nan 0.000 0.468 23 S N 1.426 117.041 115.700 -0.143 0.000 2.461 23 S HA -0.018 4.488 4.470 0.060 0.000 0.228 23 S C 1.599 176.093 174.600 -0.177 0.000 1.005 23 S CA 1.108 59.233 58.200 -0.126 0.000 0.942 23 S CB -0.078 63.064 63.200 -0.097 0.000 0.776 23 S HN 1.220 nan 8.310 nan 0.000 0.514 24 V N -2.343 117.390 119.914 -0.301 0.000 3.528 24 V HA 0.698 4.854 4.120 0.060 0.000 0.294 24 V C 2.125 178.128 176.094 -0.152 0.000 1.404 24 V CA 0.036 62.173 62.300 -0.271 0.000 1.065 24 V CB -0.701 30.834 31.823 -0.481 0.000 0.904 24 V HN 0.393 nan 8.190 nan 0.000 0.435 25 A N 1.758 124.535 122.820 -0.071 0.000 1.948 25 A HA -0.223 4.133 4.320 0.060 0.000 0.220 25 A C 1.949 179.551 177.584 0.030 0.000 1.177 25 A CA 2.355 54.383 52.037 -0.014 0.000 0.636 25 A CB -0.837 18.235 19.000 0.121 0.000 0.815 25 A HN 0.608 nan 8.150 nan 0.000 0.449 26 N N -0.175 118.545 118.700 0.034 0.000 2.519 26 N HA -0.103 4.673 4.740 0.060 0.000 0.186 26 N C 1.140 176.672 175.510 0.036 0.000 1.062 26 N CA 0.867 53.946 53.050 0.048 0.000 0.910 26 N CB -0.096 38.407 38.487 0.028 0.000 0.958 26 N HN 0.532 nan 8.380 nan 0.000 0.445 27 Q N 0.149 119.952 119.800 0.006 0.000 2.408 27 Q HA 0.219 4.595 4.340 0.060 0.000 0.205 27 Q C 0.526 176.535 176.000 0.015 0.000 0.919 27 Q CA 0.085 55.888 55.803 0.001 0.000 0.932 27 Q CB 0.642 29.364 28.738 -0.027 0.000 1.058 27 Q HN 0.403 nan 8.270 nan 0.000 0.517 28 I N 3.254 123.843 120.570 0.032 0.000 2.312 28 I HA 0.171 4.377 4.170 0.060 0.000 0.291 28 I C -2.145 174.102 176.117 0.217 0.000 1.031 28 I CA -1.990 59.344 61.300 0.056 0.000 1.293 28 I CB 0.903 38.823 38.000 -0.133 0.000 1.403 28 I HN -0.231 nan 8.210 nan 0.000 0.484 29 P HA -0.033 nan 4.420 nan 0.000 0.268 29 P C -0.361 177.053 177.300 0.191 0.000 1.205 29 P CA -0.302 62.869 63.100 0.117 0.000 0.771 29 P CB 0.397 32.127 31.700 0.051 0.000 0.858 30 Q N 2.016 121.837 119.800 0.036 0.000 2.333 30 Q HA 0.277 4.653 4.340 0.060 0.000 0.299 30 Q C 0.448 176.463 176.000 0.026 0.000 1.067 30 Q CA 1.509 57.250 55.803 -0.104 0.000 0.943 30 Q CB -0.008 28.607 28.738 -0.204 0.000 1.233 30 Q HN 0.786 nan 8.270 nan 0.000 0.401 31 G N 3.100 111.951 108.800 0.084 0.000 2.356 31 G HA2 0.010 4.006 3.960 0.060 0.000 0.266 31 G HA3 0.010 4.006 3.960 0.060 0.000 0.266 31 G C -1.541 173.452 174.900 0.156 0.000 1.312 31 G CA -0.897 44.249 45.100 0.078 0.000 0.922 31 G HN 0.495 nan 8.290 nan 0.000 0.480 32 K N -0.109 120.346 120.400 0.091 0.000 2.258 32 K HA 0.587 4.943 4.320 0.060 0.000 0.284 32 K C -0.917 175.942 176.600 0.432 0.000 1.051 32 K CA -0.246 56.135 56.287 0.156 0.000 0.923 32 K CB 1.442 33.803 32.500 -0.230 0.000 1.046 32 K HN 0.222 nan 8.250 nan 0.000 0.474 33 I N 3.444 124.279 120.570 0.442 0.000 2.433 33 I HA 0.240 4.446 4.170 0.060 0.000 0.292 33 I C -1.080 175.173 176.117 0.227 0.000 1.001 33 I CA -0.773 60.700 61.300 0.289 0.000 1.119 33 I CB 1.617 39.628 38.000 0.017 0.000 1.289 33 I HN 0.411 nan 8.210 nan 0.000 0.438 34 L N 7.208 128.370 121.223 -0.101 0.000 2.305 34 L HA 0.572 4.948 4.340 0.060 0.000 0.284 34 L C -1.037 175.689 176.870 -0.239 0.000 1.013 34 L CA 0.016 54.590 54.840 -0.442 0.000 0.819 34 L CB 0.995 42.326 42.059 -1.214 0.000 1.227 34 L HN 0.638 nan 8.230 nan 0.000 0.417 35 C N 6.199 125.405 119.300 -0.157 0.000 2.255 35 C HA 0.470 4.966 4.460 0.060 0.000 0.326 35 C C 0.281 175.198 174.990 -0.122 0.000 1.258 35 C CA -1.077 57.873 59.018 -0.112 0.000 1.676 35 C CB -0.286 27.416 27.740 -0.063 0.000 2.314 35 C HN 0.681 nan 8.230 nan 0.000 0.509 36 L N 3.833 124.994 121.223 -0.104 0.000 2.360 36 L HA 0.354 4.730 4.340 0.060 0.000 0.276 36 L C 1.194 178.021 176.870 -0.071 0.000 1.121 36 L CA 0.054 54.839 54.840 -0.092 0.000 0.845 36 L CB 0.347 42.394 42.059 -0.021 0.000 1.143 36 L HN 0.926 nan 8.230 nan 0.000 0.452 37 A N 2.517 125.282 122.820 -0.091 0.000 2.462 37 A HA -0.233 4.123 4.320 0.060 0.000 0.294 37 A C 1.327 178.895 177.584 -0.027 0.000 1.461 37 A CA 1.267 53.272 52.037 -0.054 0.000 0.765 37 A CB -1.333 17.655 19.000 -0.019 0.000 1.071 37 A HN 0.996 nan 8.150 nan 0.000 0.401 38 E N -0.213 119.964 120.200 -0.038 0.000 2.502 38 E HA 0.346 4.732 4.350 0.060 0.000 0.194 38 E C 1.694 178.294 176.600 -0.000 0.000 1.062 38 E CA 1.092 57.484 56.400 -0.014 0.000 0.867 38 E CB -0.434 29.255 29.700 -0.019 0.000 0.888 38 E HN 1.740 nan 8.360 nan 0.000 0.510 39 G N 1.530 110.325 108.800 -0.008 0.000 2.985 39 G HA2 -0.595 3.401 3.960 0.060 0.000 0.362 39 G HA3 -0.595 3.401 3.960 0.060 0.000 0.362 39 G C 1.075 175.978 174.900 0.006 0.000 1.381 39 G CA 1.376 46.476 45.100 -0.000 0.000 1.360 39 G HN 0.480 nan 8.290 nan 0.000 0.810 40 E N 0.167 120.374 120.200 0.012 0.000 2.124 40 E HA -0.107 4.279 4.350 0.060 0.000 0.244 40 E C 2.074 178.685 176.600 0.018 0.000 1.019 40 E CA 2.553 58.962 56.400 0.015 0.000 0.941 40 E CB -0.671 29.040 29.700 0.017 0.000 0.851 40 E HN 1.735 nan 8.360 nan 0.000 0.537 41 G N -1.103 107.712 108.800 0.025 0.000 2.370 41 G HA2 -0.168 3.828 3.960 0.060 0.000 0.174 41 G HA3 -0.168 3.828 3.960 0.060 0.000 0.174 41 G C 0.759 175.689 174.900 0.050 0.000 1.002 41 G CA 0.418 45.538 45.100 0.033 0.000 0.730 41 G HN 0.151 nan 8.290 nan 0.000 0.497 42 R N 0.344 120.873 120.500 0.048 0.000 2.090 42 R HA 0.066 4.442 4.340 0.060 0.000 0.228 42 R C 2.358 178.724 176.300 0.109 0.000 1.110 42 R CA 1.633 57.771 56.100 0.063 0.000 0.973 42 R CB -0.139 30.180 30.300 0.032 0.000 0.869 42 R HN 0.370 nan 8.270 nan 0.000 0.440 43 N N 0.110 118.867 118.700 0.094 0.000 2.207 43 N HA -0.071 4.705 4.740 0.060 0.000 0.182 43 N C 1.552 177.163 175.510 0.167 0.000 1.020 43 N CA 1.258 54.396 53.050 0.146 0.000 0.858 43 N CB -0.186 38.345 38.487 0.073 0.000 0.991 43 N HN 0.186 nan 8.380 nan 0.000 0.427 44 A N 0.919 123.794 122.820 0.090 0.000 1.877 44 A HA -0.127 4.229 4.320 0.060 0.000 0.216 44 A C 2.623 180.248 177.584 0.069 0.000 1.186 44 A CA 1.255 53.329 52.037 0.062 0.000 0.620 44 A CB -0.991 18.034 19.000 0.042 0.000 0.822 44 A HN 0.415 nan 8.150 nan 0.000 0.443 45 C N -1.720 117.630 119.300 0.085 0.000 2.435 45 C HA -0.027 4.469 4.460 0.060 0.000 0.279 45 C C 2.423 177.467 174.990 0.091 0.000 1.321 45 C CA 0.743 59.807 59.018 0.076 0.000 1.752 45 C CB -1.704 26.082 27.740 0.077 0.000 1.959 45 C HN 0.700 nan 8.230 nan 0.000 0.500 46 F N 1.806 121.768 119.950 0.019 0.000 2.102 46 F HA -0.086 4.481 4.527 0.066 0.000 0.298 46 F C 1.997 177.822 175.800 0.041 0.000 1.105 46 F CA 1.560 59.572 58.000 0.020 0.000 1.239 46 F CB -0.619 38.382 39.000 0.002 0.000 0.991 46 F HN 0.115 nan 8.300 nan 0.000 0.474 47 L N 0.190 121.217 121.223 -0.327 0.000 2.056 47 L HA -0.106 4.270 4.340 0.060 0.000 0.207 47 L C 2.853 179.679 176.870 -0.074 0.000 1.078 47 L CA 1.111 55.741 54.840 -0.351 0.000 0.749 47 L CB -1.317 40.630 42.059 -0.186 0.000 0.901 47 L HN 0.244 nan 8.230 nan 0.000 0.433 48 A N 0.220 123.028 122.820 -0.020 0.000 2.024 48 A HA -0.214 4.142 4.320 0.060 0.000 0.220 48 A C 2.473 180.041 177.584 -0.027 0.000 1.164 48 A CA 1.901 53.951 52.037 0.022 0.000 0.643 48 A CB -0.639 18.378 19.000 0.029 0.000 0.806 48 A HN 0.535 nan 8.150 nan 0.000 0.451 49 S N -1.220 114.434 115.700 -0.077 0.000 2.515 49 S HA 0.046 4.552 4.470 0.060 0.000 0.231 49 S C 1.266 175.799 174.600 -0.111 0.000 0.987 49 S CA 1.017 59.171 58.200 -0.076 0.000 0.936 49 S CB -0.249 62.921 63.200 -0.049 0.000 0.766 49 S HN 0.221 nan 8.310 nan 0.000 0.528 50 L N 1.060 122.196 121.223 -0.145 0.000 2.567 50 L HA 0.450 4.826 4.340 0.060 0.000 0.225 50 L C 1.815 178.557 176.870 -0.213 0.000 1.119 50 L CA 0.922 55.679 54.840 -0.138 0.000 0.871 50 L CB -0.271 41.747 42.059 -0.067 0.000 1.036 50 L HN 0.587 nan 8.230 nan 0.000 0.459 51 G N -2.617 106.075 108.800 -0.180 0.000 2.168 51 G HA2 -0.263 3.733 3.960 0.060 0.000 0.197 51 G HA3 -0.263 3.733 3.960 0.060 0.000 0.197 51 G C 0.009 174.728 174.900 -0.301 0.000 0.997 51 G CA -0.513 44.440 45.100 -0.246 0.000 0.658 51 G HN 0.169 nan 8.290 nan 0.000 0.513 52 Y N 0.365 120.623 120.300 -0.071 0.000 2.316 52 Y HA 0.568 5.154 4.550 0.061 0.000 0.324 52 Y C 0.908 176.800 175.900 -0.015 0.000 1.267 52 Y CA -0.433 57.643 58.100 -0.041 0.000 1.311 52 Y CB 0.944 39.378 38.460 -0.043 0.000 1.267 52 Y HN 0.148 nan 8.280 nan 0.000 0.516 53 E N 1.631 121.942 120.200 0.184 0.000 2.103 53 E HA 0.413 4.799 4.350 0.060 0.000 0.254 53 E C -1.685 175.026 176.600 0.185 0.000 0.940 53 E CA -0.343 56.132 56.400 0.125 0.000 0.771 53 E CB 0.268 30.008 29.700 0.066 0.000 1.153 53 E HN 0.422 nan 8.360 nan 0.000 0.428 54 V N 3.423 123.434 119.914 0.163 0.000 2.509 54 V HA 0.279 4.435 4.120 0.060 0.000 0.284 54 V C 0.295 176.492 176.094 0.171 0.000 1.047 54 V CA -0.467 61.933 62.300 0.166 0.000 0.952 54 V CB 1.723 33.604 31.823 0.097 0.000 0.988 54 V HN 0.602 nan 8.190 nan 0.000 0.469 55 T N 4.201 118.875 114.554 0.199 0.000 2.842 55 T HA 0.555 4.941 4.350 0.060 0.000 0.308 55 T C 0.073 174.801 174.700 0.046 0.000 1.041 55 T CA -0.192 62.008 62.100 0.168 0.000 0.964 55 T CB 1.096 70.158 68.868 0.324 0.000 0.972 55 T HN 0.906 nan 8.240 nan 0.000 0.460 56 A N 3.776 126.614 122.820 0.029 0.000 2.310 56 A HA 0.602 4.958 4.320 0.060 0.000 0.300 56 A C 0.059 177.612 177.584 -0.052 0.000 1.269 56 A CA -0.438 51.589 52.037 -0.015 0.000 0.909 56 A CB 0.113 19.114 19.000 0.002 0.000 1.144 56 A HN 0.666 nan 8.150 nan 0.000 0.540 57 V N 3.803 123.645 119.914 -0.120 0.000 2.347 57 V HA 0.483 4.639 4.120 0.060 0.000 0.280 57 V C -0.444 175.542 176.094 -0.180 0.000 1.021 57 V CA -0.223 61.949 62.300 -0.212 0.000 0.847 57 V CB 1.223 32.783 31.823 -0.438 0.000 0.990 57 V HN 1.015 nan 8.190 nan 0.000 0.444 58 D N 2.005 122.321 120.400 -0.140 0.000 2.602 58 D HA 0.378 5.054 4.640 0.060 0.000 0.236 58 D C 0.526 176.778 176.300 -0.079 0.000 1.209 58 D CA -0.489 53.454 54.000 -0.094 0.000 0.831 58 D CB 1.964 42.733 40.800 -0.050 0.000 1.478 58 D HN 0.335 nan 8.370 nan 0.000 0.438 59 Q N 0.130 119.898 119.800 -0.053 0.000 2.302 59 Q HA 0.088 4.464 4.340 0.060 0.000 0.202 59 Q C 0.340 176.331 176.000 -0.015 0.000 0.936 59 Q CA 0.217 56.000 55.803 -0.033 0.000 0.886 59 Q CB -0.441 28.284 28.738 -0.022 0.000 0.986 59 Q HN 0.319 nan 8.270 nan 0.000 0.487 60 S N 0.641 116.335 115.700 -0.011 0.000 2.439 60 S HA 0.319 4.825 4.470 0.060 0.000 0.282 60 S C 0.583 175.182 174.600 -0.002 0.000 1.170 60 S CA -0.440 57.758 58.200 -0.003 0.000 1.054 60 S CB 1.470 64.671 63.200 0.001 0.000 0.956 60 S HN 0.120 nan 8.310 nan 0.000 0.490 61 S N 2.939 118.640 115.700 0.002 0.000 2.442 61 S HA -0.098 4.408 4.470 0.060 0.000 0.236 61 S C 1.719 176.322 174.600 0.005 0.000 1.007 61 S CA 0.888 59.091 58.200 0.004 0.000 0.965 61 S CB -0.320 62.885 63.200 0.008 0.000 0.773 61 S HN 0.751 nan 8.310 nan 0.000 0.504 62 V N 1.668 121.585 119.914 0.005 0.000 2.548 62 V HA -0.001 4.155 4.120 0.060 0.000 0.249 62 V C 2.029 178.127 176.094 0.006 0.000 1.055 62 V CA 1.954 64.257 62.300 0.006 0.000 1.065 62 V CB -0.765 31.061 31.823 0.006 0.000 0.681 62 V HN 0.506 nan 8.190 nan 0.000 0.462 63 G N -0.492 108.311 108.800 0.004 0.000 2.395 63 G HA2 -0.099 3.897 3.960 0.060 0.000 0.214 63 G HA3 -0.099 3.897 3.960 0.060 0.000 0.214 63 G C 1.493 176.395 174.900 0.005 0.000 1.177 63 G CA 0.784 45.886 45.100 0.004 0.000 0.794 63 G HN 0.488 nan 8.290 nan 0.000 0.532 64 L N 0.863 122.087 121.223 0.002 0.000 2.127 64 L HA -0.085 4.291 4.340 0.060 0.000 0.211 64 L C 3.330 180.206 176.870 0.010 0.000 1.089 64 L CA 0.984 55.826 54.840 0.004 0.000 0.757 64 L CB -0.305 41.754 42.059 0.000 0.000 0.899 64 L HN 0.318 nan 8.230 nan 0.000 0.434 65 A N -0.208 122.618 122.820 0.010 0.000 1.929 65 A HA -0.201 4.155 4.320 0.060 0.000 0.216 65 A C 2.287 179.878 177.584 0.012 0.000 1.176 65 A CA 1.562 53.605 52.037 0.012 0.000 0.628 65 A CB -0.255 18.751 19.000 0.010 0.000 0.816 65 A HN 0.179 nan 8.150 nan 0.000 0.444 66 K N -0.050 120.356 120.400 0.011 0.000 2.296 66 K HA 0.232 4.588 4.320 0.060 0.000 0.200 66 K C 1.824 178.433 176.600 0.015 0.000 1.048 66 K CA 1.059 57.354 56.287 0.012 0.000 0.966 66 K CB -0.343 32.163 32.500 0.011 0.000 0.754 66 K HN 0.326 nan 8.250 nan 0.000 0.466 67 A N 0.851 123.681 122.820 0.016 0.000 1.897 67 A HA -0.095 4.261 4.320 0.060 0.000 0.215 67 A C 1.779 179.376 177.584 0.022 0.000 1.181 67 A CA 1.193 53.242 52.037 0.020 0.000 0.620 67 A CB -0.297 18.713 19.000 0.017 0.000 0.821 67 A HN 0.089 nan 8.150 nan 0.000 0.443 68 K N -0.314 120.098 120.400 0.021 0.000 2.026 68 K HA -0.112 4.244 4.320 0.060 0.000 0.208 68 K C 2.146 178.758 176.600 0.020 0.000 1.048 68 K CA 1.172 57.472 56.287 0.022 0.000 0.929 68 K CB -0.386 32.126 32.500 0.020 0.000 0.713 68 K HN 0.429 nan 8.250 nan 0.000 0.439 69 Q N 0.650 120.461 119.800 0.018 0.000 2.084 69 Q HA -0.124 4.252 4.340 0.060 0.000 0.202 69 Q C 2.156 178.167 176.000 0.019 0.000 0.978 69 Q CA 0.898 56.712 55.803 0.017 0.000 0.844 69 Q CB -0.400 28.347 28.738 0.014 0.000 0.898 69 Q HN 0.184 nan 8.270 nan 0.000 0.426 70 L N 0.492 121.727 121.223 0.021 0.000 2.093 70 L HA -0.061 4.315 4.340 0.060 0.000 0.208 70 L C 2.057 178.943 176.870 0.028 0.000 1.085 70 L CA 2.006 56.861 54.840 0.025 0.000 0.755 70 L CB -0.824 41.252 42.059 0.028 0.000 0.904 70 L HN 0.106 nan 8.230 nan 0.000 0.435 71 A N -1.127 121.710 122.820 0.028 0.000 1.877 71 A HA -0.248 4.108 4.320 0.060 0.000 0.216 71 A C 2.206 179.804 177.584 0.023 0.000 1.186 71 A CA 1.750 53.803 52.037 0.028 0.000 0.620 71 A CB -0.602 18.415 19.000 0.029 0.000 0.822 71 A HN 0.633 nan 8.150 nan 0.000 0.443 72 Q N -0.618 119.194 119.800 0.020 0.000 2.181 72 Q HA -0.214 4.163 4.340 0.060 0.000 0.205 72 Q C 1.885 177.895 176.000 0.016 0.000 0.980 72 Q CA 1.719 57.532 55.803 0.017 0.000 0.862 72 Q CB -0.145 28.602 28.738 0.015 0.000 0.905 72 Q HN 0.805 nan 8.270 nan 0.000 0.429 73 E N 0.398 120.609 120.200 0.018 0.000 2.122 73 E HA -0.096 4.290 4.350 0.060 0.000 0.190 73 E C 1.638 178.250 176.600 0.020 0.000 0.977 73 E CA 0.501 56.911 56.400 0.017 0.000 0.820 73 E CB 0.065 29.775 29.700 0.018 0.000 0.770 73 E HN 0.086 nan 8.360 nan 0.000 0.462 74 K N 0.215 120.630 120.400 0.024 0.000 2.486 74 K HA -0.018 4.338 4.320 0.060 0.000 0.194 74 K C 0.608 177.221 176.600 0.022 0.000 1.033 74 K CA 0.669 56.973 56.287 0.028 0.000 1.004 74 K CB 0.169 32.693 32.500 0.039 0.000 0.798 74 K HN 0.226 nan 8.250 nan 0.000 0.495 75 G N 1.024 109.835 108.800 0.017 0.000 2.225 75 G HA2 -0.211 3.785 3.960 0.060 0.000 0.264 75 G HA3 -0.211 3.785 3.960 0.060 0.000 0.264 75 G C -0.302 174.604 174.900 0.010 0.000 1.060 75 G CA 0.304 45.411 45.100 0.012 0.000 0.833 75 G HN 0.335 nan 8.290 nan 0.000 0.498 76 V N -2.934 116.989 119.914 0.014 0.000 2.448 76 V HA 0.731 4.887 4.120 0.060 0.000 0.295 76 V C 0.759 176.863 176.094 0.017 0.000 1.025 76 V CA -0.811 61.496 62.300 0.013 0.000 0.859 76 V CB 1.892 33.725 31.823 0.017 0.000 0.988 76 V HN 0.250 nan 8.190 nan 0.000 0.431 77 K N 4.076 124.484 120.400 0.013 0.000 2.911 77 K HA 0.365 4.721 4.320 0.060 0.000 0.239 77 K C -0.612 176.003 176.600 0.024 0.000 1.090 77 K CA -0.193 56.103 56.287 0.016 0.000 1.225 77 K CB 0.036 32.542 32.500 0.010 0.000 1.087 77 K HN 0.681 nan 8.250 nan 0.000 0.464 78 I N 1.876 122.464 120.570 0.031 0.000 2.476 78 I HA 0.123 4.329 4.170 0.060 0.000 0.281 78 I C -0.523 175.623 176.117 0.049 0.000 1.040 78 I CA -0.346 60.981 61.300 0.044 0.000 1.094 78 I CB 1.589 39.619 38.000 0.051 0.000 1.219 78 I HN 0.138 nan 8.210 nan 0.000 0.450 79 T N -0.286 114.300 114.554 0.053 0.000 4.943 79 T HA 0.045 4.431 4.350 0.060 0.000 0.292 79 T C 0.130 174.863 174.700 0.054 0.000 0.915 79 T CA -0.479 61.651 62.100 0.050 0.000 0.891 79 T CB -0.622 68.268 68.868 0.038 0.000 0.819 79 T HN 0.380 nan 8.240 nan 0.000 0.387 80 T N 3.621 118.219 114.554 0.073 0.000 2.734 80 T HA 0.320 4.706 4.350 0.060 0.000 0.269 80 T C 1.402 176.147 174.700 0.074 0.000 0.964 80 T CA -0.142 62.008 62.100 0.083 0.000 1.226 80 T CB -0.300 68.641 68.868 0.121 0.000 0.910 80 T HN 0.660 nan 8.240 nan 0.000 0.534 81 V N 1.971 121.916 119.914 0.053 0.000 3.546 81 V HA 0.568 4.724 4.120 0.060 0.000 0.296 81 V C 0.264 176.379 176.094 0.035 0.000 1.082 81 V CA -0.485 61.834 62.300 0.032 0.000 1.086 81 V CB 0.888 32.725 31.823 0.023 0.000 1.174 81 V HN 0.711 nan 8.190 nan 0.000 0.464 82 Q N -0.716 119.084 119.800 -0.000 0.000 2.778 82 Q HA 0.569 4.945 4.340 0.060 0.000 0.395 82 Q C -0.210 175.772 176.000 -0.029 0.000 0.645 82 Q CA 0.173 55.973 55.803 -0.006 0.000 0.925 82 Q CB 1.393 30.078 28.738 -0.089 0.000 1.101 82 Q HN 0.979 nan 8.270 nan 0.000 0.445 83 S N -0.482 115.176 115.700 -0.071 0.000 3.565 83 S HA 0.505 5.011 4.470 0.060 0.000 0.242 83 S C -0.696 173.833 174.600 -0.118 0.000 1.023 83 S CA -0.163 58.008 58.200 -0.048 0.000 1.300 83 S CB -0.105 63.113 63.200 0.031 0.000 1.198 83 S HN 0.735 nan 8.310 nan 0.000 0.697 84 N N -0.249 118.412 118.700 -0.064 0.000 2.405 84 N HA 0.358 5.134 4.740 0.060 0.000 0.269 84 N C 0.071 175.519 175.510 -0.102 0.000 1.249 84 N CA -0.388 52.620 53.050 -0.070 0.000 0.974 84 N CB 0.021 38.504 38.487 -0.007 0.000 1.204 84 N HN 0.252 nan 8.380 nan 0.000 0.565 85 L N -0.735 120.457 121.223 -0.052 0.000 2.463 85 L HA 0.399 4.775 4.340 0.060 0.000 0.219 85 L C 2.306 179.247 176.870 0.117 0.000 1.088 85 L CA 0.812 55.660 54.840 0.012 0.000 0.849 85 L CB -1.218 40.840 42.059 -0.002 0.000 1.012 85 L HN 0.850 nan 8.230 nan 0.000 0.468 86 A N -0.232 122.634 122.820 0.078 0.000 1.873 86 A HA -0.308 4.048 4.320 0.060 0.000 0.219 86 A C 1.538 179.184 177.584 0.103 0.000 1.269 86 A CA 2.432 54.515 52.037 0.077 0.000 0.671 86 A CB -0.741 18.292 19.000 0.055 0.000 0.842 86 A HN 0.365 nan 8.150 nan 0.000 0.460 87 D N -1.714 118.758 120.400 0.120 0.000 3.179 87 D HA 0.382 5.058 4.640 0.060 0.000 0.267 87 D C -1.096 175.317 176.300 0.188 0.000 1.348 87 D CA -0.432 53.639 54.000 0.118 0.000 0.897 87 D CB -0.539 40.312 40.800 0.086 0.000 1.062 87 D HN 0.115 nan 8.370 nan 0.000 0.494 88 F N 1.761 121.728 119.950 0.029 0.000 2.469 88 F HA 0.395 4.958 4.527 0.060 0.000 0.332 88 F C -0.701 175.122 175.800 0.038 0.000 1.103 88 F CA -0.913 57.106 58.000 0.032 0.000 0.979 88 F CB 1.190 40.205 39.000 0.024 0.000 1.137 88 F HN -0.013 nan 8.300 nan 0.000 0.463 89 D N 6.506 126.541 120.400 -0.609 0.000 2.819 89 D HA 0.351 5.027 4.640 0.060 0.000 0.232 89 D C -1.215 174.745 176.300 -0.566 0.000 1.160 89 D CA -0.459 53.303 54.000 -0.397 0.000 0.858 89 D CB 2.518 43.210 40.800 -0.180 0.000 1.610 89 D HN 0.439 nan 8.370 nan 0.000 0.481 90 I N -0.975 119.448 120.570 -0.245 0.000 2.493 90 I HA 0.438 4.645 4.170 0.060 0.000 0.298 90 I C 0.519 176.688 176.117 0.087 0.000 0.998 90 I CA -1.177 60.093 61.300 -0.051 0.000 1.137 90 I CB 1.314 39.345 38.000 0.051 0.000 1.310 90 I HN 0.288 nan 8.210 nan 0.000 0.445 91 V N 2.753 122.767 119.914 0.166 0.000 2.599 91 V HA 0.492 4.648 4.120 0.060 0.000 0.300 91 V C 1.013 177.174 176.094 0.112 0.000 1.034 91 V CA -0.512 61.843 62.300 0.093 0.000 1.115 91 V CB -0.186 31.659 31.823 0.036 0.000 0.934 91 V HN 1.043 nan 8.190 nan 0.000 0.485 92 A N 3.067 125.918 122.820 0.052 0.000 2.483 92 A HA 0.356 4.712 4.320 0.060 0.000 0.238 92 A C 0.840 178.431 177.584 0.011 0.000 1.070 92 A CA 0.545 52.605 52.037 0.038 0.000 0.770 92 A CB -0.555 18.455 19.000 0.016 0.000 1.008 92 A HN 1.795 nan 8.150 nan 0.000 0.497 93 D N -0.063 120.339 120.400 0.004 0.000 2.740 93 D HA -0.086 4.590 4.640 0.060 0.000 0.231 93 D C 0.511 176.767 176.300 -0.074 0.000 1.194 93 D CA 1.616 55.598 54.000 -0.030 0.000 0.673 93 D CB -0.971 39.810 40.800 -0.031 0.000 0.995 93 D HN 1.003 nan 8.370 nan 0.000 0.411 94 A N 0.507 123.264 122.820 -0.106 0.000 2.606 94 A HA 0.384 4.740 4.320 0.060 0.000 0.230 94 A C -0.189 177.043 177.584 -0.587 0.000 1.279 94 A CA -0.423 51.397 52.037 -0.361 0.000 1.010 94 A CB 0.341 19.053 19.000 -0.479 0.000 1.271 94 A HN 0.248 nan 8.150 nan 0.000 0.584 95 W N 0.243 121.536 121.300 -0.013 0.000 2.632 95 W HA 0.594 5.290 4.660 0.060 0.000 0.328 95 W C 0.586 177.099 176.519 -0.009 0.000 1.044 95 W CA -0.483 56.864 57.345 0.002 0.000 1.225 95 W CB 1.225 30.697 29.460 0.019 0.000 1.396 95 W HN 0.012 nan 8.180 nan 0.000 0.499 96 E N 1.478 121.805 120.200 0.212 0.000 2.385 96 E HA 0.178 4.564 4.350 0.060 0.000 0.194 96 E C 0.598 177.274 176.600 0.126 0.000 1.013 96 E CA 0.319 56.797 56.400 0.130 0.000 0.866 96 E CB 0.637 30.413 29.700 0.126 0.000 0.832 96 E HN 0.571 nan 8.360 nan 0.000 0.500 97 G N 0.513 109.419 108.800 0.178 0.000 2.755 97 G HA2 0.568 4.564 3.960 0.060 0.000 0.297 97 G HA3 0.568 4.564 3.960 0.060 0.000 0.297 97 G C -1.267 173.677 174.900 0.073 0.000 1.441 97 G CA -0.662 44.488 45.100 0.082 0.000 0.964 97 G HN -0.023 nan 8.290 nan 0.000 0.540 98 I N 1.878 122.467 120.570 0.031 0.000 2.497 98 I HA 0.365 4.571 4.170 0.060 0.000 0.284 98 I C -0.063 176.003 176.117 -0.085 0.000 1.060 98 I CA -1.182 60.106 61.300 -0.020 0.000 1.071 98 I CB 2.086 40.128 38.000 0.069 0.000 1.216 98 I HN 0.457 nan 8.210 nan 0.000 0.442 99 V N 2.791 122.614 119.914 -0.151 0.000 2.483 99 V HA 0.684 4.840 4.120 0.060 0.000 0.295 99 V C -0.168 175.809 176.094 -0.196 0.000 1.035 99 V CA -0.139 62.025 62.300 -0.226 0.000 0.896 99 V CB 1.758 33.480 31.823 -0.167 0.000 0.986 99 V HN 0.741 nan 8.190 nan 0.000 0.447 100 S N 6.039 121.568 115.700 -0.285 0.000 2.653 100 S HA 0.612 5.118 4.470 0.060 0.000 0.272 100 S C -0.735 173.725 174.600 -0.233 0.000 1.221 100 S CA -0.593 57.496 58.200 -0.186 0.000 1.149 100 S CB -0.061 63.074 63.200 -0.109 0.000 1.029 100 S HN 0.748 nan 8.310 nan 0.000 0.481 101 I N 4.854 125.321 120.570 -0.173 0.000 2.328 101 I HA 0.404 4.610 4.170 0.060 0.000 0.287 101 I C -0.464 175.577 176.117 -0.127 0.000 1.012 101 I CA -0.729 60.441 61.300 -0.216 0.000 1.195 101 I CB 0.376 38.334 38.000 -0.070 0.000 1.350 101 I HN 0.692 nan 8.210 nan 0.000 0.464 102 F N 3.916 123.730 119.950 -0.226 0.000 3.067 102 F HA -0.272 4.288 4.527 0.054 0.000 0.279 102 F C 0.737 176.418 175.800 -0.198 0.000 0.945 102 F CA 0.231 58.079 58.000 -0.253 0.000 0.948 102 F CB -1.379 37.546 39.000 -0.125 0.000 0.898 102 F HN 0.522 nan 8.300 nan 0.000 0.746 103 C N 2.845 122.035 119.300 -0.185 0.000 2.170 103 C HA 0.401 4.897 4.460 0.060 0.000 0.339 103 C C 0.500 175.421 174.990 -0.115 0.000 1.056 103 C CA -0.560 58.422 59.018 -0.061 0.000 1.535 103 C CB -0.839 26.889 27.740 -0.021 0.000 1.785 103 C HN 0.351 nan 8.230 nan 0.000 0.440 104 H N 4.914 124.064 119.070 0.134 0.000 2.527 104 H HA 0.577 5.168 4.556 0.058 0.000 0.321 104 H C -0.311 175.064 175.328 0.079 0.000 1.087 104 H CA 0.240 56.361 56.048 0.122 0.000 1.337 104 H CB 1.199 31.058 29.762 0.161 0.000 1.440 104 H HN 0.614 nan 8.280 nan 0.000 0.490 105 L N 4.519 125.837 121.223 0.158 0.000 2.376 105 L HA 0.386 4.762 4.340 0.060 0.000 0.258 105 L C -2.329 174.565 176.870 0.040 0.000 1.013 105 L CA -2.192 52.692 54.840 0.073 0.000 0.822 105 L CB 2.900 44.969 42.059 0.017 0.000 1.388 105 L HN 0.416 nan 8.230 nan 0.000 0.413 106 P HA 0.114 nan 4.420 nan 0.000 0.272 106 P C 0.134 177.415 177.300 -0.032 0.000 1.230 106 P CA -0.209 62.892 63.100 0.003 0.000 0.788 106 P CB 1.108 32.810 31.700 0.003 0.000 0.949 107 S N 1.121 116.803 115.700 -0.030 0.000 2.380 107 S HA -0.191 4.315 4.470 0.060 0.000 0.229 107 S C 2.075 176.637 174.600 -0.063 0.000 1.043 107 S CA 2.067 60.236 58.200 -0.051 0.000 1.038 107 S CB -0.984 62.199 63.200 -0.028 0.000 0.872 107 S HN 0.714 nan 8.310 nan 0.000 0.456 108 S N 0.795 116.472 115.700 -0.039 0.000 2.400 108 S HA -0.018 4.488 4.470 0.060 0.000 0.232 108 S C 1.721 176.296 174.600 -0.041 0.000 1.025 108 S CA 1.033 59.215 58.200 -0.031 0.000 0.993 108 S CB -0.325 62.866 63.200 -0.015 0.000 0.808 108 S HN 0.525 nan 8.310 nan 0.000 0.478 109 L N 0.396 121.589 121.223 -0.050 0.000 2.209 109 L HA 0.160 4.536 4.340 0.060 0.000 0.207 109 L C 2.607 179.405 176.870 -0.120 0.000 1.094 109 L CA 0.673 55.483 54.840 -0.050 0.000 0.790 109 L CB -0.219 41.825 42.059 -0.025 0.000 0.932 109 L HN 0.238 nan 8.230 nan 0.000 0.447 110 R N -0.663 119.701 120.500 -0.227 0.000 2.115 110 R HA -0.153 4.223 4.340 0.060 0.000 0.230 110 R C 2.139 178.226 176.300 -0.356 0.000 1.111 110 R CA 1.143 56.922 56.100 -0.535 0.000 0.976 110 R CB -0.258 29.599 30.300 -0.737 0.000 0.870 110 R HN 0.506 nan 8.270 nan 0.000 0.445 111 Q N 0.290 119.988 119.800 -0.170 0.000 2.226 111 Q HA -0.228 4.148 4.340 0.060 0.000 0.204 111 Q C 1.940 177.927 176.000 -0.022 0.000 0.975 111 Q CA 1.474 57.236 55.803 -0.068 0.000 0.866 111 Q CB 0.147 28.860 28.738 -0.041 0.000 0.915 111 Q HN 0.282 nan 8.270 nan 0.000 0.440 112 Q N -0.434 119.351 119.800 -0.025 0.000 2.134 112 Q HA -0.064 4.312 4.340 0.060 0.000 0.195 112 Q C 1.758 177.789 176.000 0.051 0.000 0.958 112 Q CA 0.471 56.283 55.803 0.015 0.000 0.840 112 Q CB 0.090 28.837 28.738 0.015 0.000 0.918 112 Q HN 0.254 nan 8.270 nan 0.000 0.467 113 L N -0.586 120.669 121.223 0.052 0.000 1.973 113 L HA -0.137 4.239 4.340 0.060 0.000 0.208 113 L C 1.740 178.765 176.870 0.258 0.000 1.073 113 L CA 1.766 56.693 54.840 0.145 0.000 0.746 113 L CB -0.910 41.246 42.059 0.160 0.000 0.891 113 L HN 0.294 nan 8.230 nan 0.000 0.433 114 Y N 0.120 120.428 120.300 0.014 0.000 2.132 114 Y HA -0.208 4.378 4.550 0.061 0.000 0.280 114 Y C -0.147 175.746 175.900 -0.011 0.000 1.193 114 Y CA 1.465 59.544 58.100 -0.036 0.000 1.157 114 Y CB -2.628 35.801 38.460 -0.051 0.000 0.966 114 Y HN 0.325 nan 8.280 nan 0.000 0.511 115 P HA -0.127 nan 4.420 nan 0.000 0.218 115 P C 1.256 178.643 177.300 0.145 0.000 1.149 115 P CA 2.080 65.262 63.100 0.137 0.000 0.817 115 P CB -0.032 31.724 31.700 0.095 0.000 0.785 116 K N -1.102 119.369 120.400 0.119 0.000 2.243 116 K HA 0.013 4.369 4.320 0.060 0.000 0.201 116 K C 1.854 178.502 176.600 0.079 0.000 1.051 116 K CA 0.635 56.975 56.287 0.089 0.000 0.970 116 K CB -0.503 32.039 32.500 0.069 0.000 0.755 116 K HN -0.007 nan 8.250 nan 0.000 0.465 117 V N 0.681 120.641 119.914 0.076 0.000 2.323 117 V HA -0.251 3.905 4.120 0.060 0.000 0.244 117 V C 1.996 178.084 176.094 -0.009 0.000 1.041 117 V CA 1.563 63.867 62.300 0.008 0.000 1.025 117 V CB -0.454 31.304 31.823 -0.109 0.000 0.656 117 V HN 0.260 nan 8.190 nan 0.000 0.451 118 Y N 1.241 121.467 120.300 -0.124 0.000 2.128 118 Y HA -0.311 4.274 4.550 0.058 0.000 0.284 118 Y C 2.598 178.479 175.900 -0.031 0.000 1.154 118 Y CA 2.137 60.169 58.100 -0.113 0.000 1.149 118 Y CB -0.342 38.058 38.460 -0.099 0.000 0.976 118 Y HN 0.324 nan 8.280 nan 0.000 0.505 119 Q N -0.874 118.905 119.800 -0.035 0.000 2.224 119 Q HA -0.069 4.307 4.340 0.060 0.000 0.203 119 Q C 2.405 178.378 176.000 -0.046 0.000 0.970 119 Q CA 0.952 56.703 55.803 -0.086 0.000 0.865 119 Q CB -0.397 28.369 28.738 0.047 0.000 0.922 119 Q HN 0.650 nan 8.270 nan 0.000 0.445 120 G N 0.385 109.204 108.800 0.032 0.000 2.484 120 G HA2 -0.084 3.913 3.960 0.060 0.000 0.218 120 G HA3 -0.084 3.913 3.960 0.060 0.000 0.218 120 G C 0.402 175.423 174.900 0.201 0.000 1.130 120 G CA -0.024 45.179 45.100 0.172 0.000 0.784 120 G HN 0.077 nan 8.290 nan 0.000 0.543 121 L N 1.342 122.590 121.223 0.040 0.000 2.367 121 L HA 0.315 4.691 4.340 0.060 0.000 0.275 121 L C 0.470 177.303 176.870 -0.062 0.000 1.129 121 L CA -0.317 54.533 54.840 0.018 0.000 0.839 121 L CB 1.079 43.101 42.059 -0.062 0.000 1.133 121 L HN 0.072 nan 8.230 nan 0.000 0.453 122 K N 5.059 125.442 120.400 -0.029 0.000 2.168 122 K HA 0.303 4.659 4.320 0.060 0.000 0.258 122 K C -2.279 174.245 176.600 -0.128 0.000 1.010 122 K CA -1.586 54.652 56.287 -0.082 0.000 0.929 122 K CB -0.006 32.454 32.500 -0.067 0.000 0.998 122 K HN 0.375 nan 8.250 nan 0.000 0.479 123 P HA -0.081 nan 4.420 nan 0.000 0.264 123 P C 0.510 177.717 177.300 -0.155 0.000 1.193 123 P CA 1.076 64.028 63.100 -0.246 0.000 0.763 123 P CB 0.489 31.899 31.700 -0.483 0.000 0.810 124 G N 1.976 110.706 108.800 -0.116 0.000 2.199 124 G HA2 -0.178 3.818 3.960 0.060 0.000 0.254 124 G HA3 -0.178 3.818 3.960 0.060 0.000 0.254 124 G C 0.664 175.537 174.900 -0.045 0.000 0.982 124 G CA -0.151 44.905 45.100 -0.073 0.000 0.632 124 G HN 0.879 nan 8.290 nan 0.000 0.529 125 G N -0.697 108.076 108.800 -0.045 0.000 2.606 125 G HA2 0.680 4.676 3.960 0.060 0.000 0.252 125 G HA3 0.680 4.676 3.960 0.060 0.000 0.252 125 G C 0.250 175.148 174.900 -0.004 0.000 1.206 125 G CA 0.589 45.685 45.100 -0.005 0.000 0.861 125 G HN 1.645 nan 8.290 nan 0.000 0.561 126 V N -1.681 118.247 119.914 0.022 0.000 3.001 126 V HA 0.842 4.998 4.120 0.060 0.000 0.314 126 V C -1.092 175.058 176.094 0.094 0.000 1.099 126 V CA -1.434 60.884 62.300 0.030 0.000 0.989 126 V CB 1.917 33.740 31.823 -0.001 0.000 1.040 126 V HN 0.699 nan 8.190 nan 0.000 0.434 127 F N 4.292 124.208 119.950 -0.058 0.000 2.477 127 F HA 0.775 5.341 4.527 0.066 0.000 0.335 127 F C -0.669 175.143 175.800 0.020 0.000 1.130 127 F CA -0.827 57.149 58.000 -0.041 0.000 0.948 127 F CB 1.395 40.358 39.000 -0.062 0.000 1.154 127 F HN 0.823 nan 8.300 nan 0.000 0.439 128 I N 8.464 128.695 120.570 -0.564 0.000 2.474 128 I HA 0.643 4.849 4.170 0.060 0.000 0.294 128 I C -2.101 173.640 176.117 -0.627 0.000 1.005 128 I CA -0.859 60.207 61.300 -0.391 0.000 1.113 128 I CB 1.717 39.594 38.000 -0.205 0.000 1.289 128 I HN 0.802 nan 8.210 nan 0.000 0.436 129 L N 6.945 127.961 121.223 -0.346 0.000 2.409 129 L HA 0.652 5.028 4.340 0.060 0.000 0.262 129 L C -1.505 175.205 176.870 -0.267 0.000 0.992 129 L CA -0.287 54.339 54.840 -0.358 0.000 0.817 129 L CB 1.839 43.712 42.059 -0.311 0.000 1.350 129 L HN 0.633 nan 8.230 nan 0.000 0.411 130 E N 2.405 122.362 120.200 -0.406 0.000 2.311 130 E HA 0.652 5.038 4.350 0.060 0.000 0.281 130 E C -1.392 174.639 176.600 -0.947 0.000 0.905 130 E CA -0.318 55.714 56.400 -0.614 0.000 0.778 130 E CB 2.231 31.617 29.700 -0.524 0.000 1.240 130 E HN 0.889 nan 8.360 nan 0.000 0.410 131 G N 1.849 110.152 108.800 -0.830 0.000 2.550 131 G HA2 0.474 4.470 3.960 0.060 0.000 0.293 131 G HA3 0.474 4.470 3.960 0.060 0.000 0.293 131 G C -1.404 173.385 174.900 -0.184 0.000 1.402 131 G CA -0.770 43.893 45.100 -0.728 0.000 0.784 131 G HN 0.214 nan 8.290 nan 0.000 0.482 132 F N 1.197 121.418 119.950 0.451 0.000 2.429 132 F HA 0.573 5.140 4.527 0.066 0.000 0.348 132 F C 1.202 177.105 175.800 0.172 0.000 1.109 132 F CA 0.324 58.501 58.000 0.295 0.000 1.232 132 F CB 1.302 40.425 39.000 0.206 0.000 1.157 132 F HN 0.586 nan 8.300 nan 0.000 0.564 133 A N 5.317 128.327 122.820 0.316 0.000 2.271 133 A HA 0.441 4.797 4.320 0.060 0.000 0.288 133 A C -1.459 176.214 177.584 0.148 0.000 1.094 133 A CA -1.317 50.826 52.037 0.175 0.000 0.828 133 A CB 0.054 19.128 19.000 0.124 0.000 1.091 133 A HN 0.554 nan 8.150 nan 0.000 0.493 134 P HA -0.206 nan 4.420 nan 0.000 0.216 134 P C 0.706 178.021 177.300 0.026 0.000 1.150 134 P CA 1.487 64.613 63.100 0.043 0.000 0.837 134 P CB -0.009 31.706 31.700 0.024 0.000 0.786 135 E N 0.464 120.691 120.200 0.045 0.000 2.463 135 E HA -0.199 4.187 4.350 0.060 0.000 0.201 135 E C 1.895 178.510 176.600 0.025 0.000 1.045 135 E CA 0.654 57.064 56.400 0.016 0.000 0.872 135 E CB -0.710 29.018 29.700 0.047 0.000 0.797 135 E HN 0.254 nan 8.360 nan 0.000 0.538 136 Q N 1.298 121.169 119.800 0.118 0.000 2.364 136 Q HA -0.041 4.335 4.340 0.060 0.000 0.209 136 Q C 1.989 177.980 176.000 -0.015 0.000 0.977 136 Q CA 0.756 56.666 55.803 0.178 0.000 0.885 136 Q CB -0.421 28.367 28.738 0.084 0.000 0.941 136 Q HN 0.412 nan 8.270 nan 0.000 0.464 137 L N -0.106 121.066 121.223 -0.085 0.000 2.265 137 L HA -0.189 4.187 4.340 0.060 0.000 0.215 137 L C 1.965 178.733 176.870 -0.171 0.000 1.117 137 L CA 1.187 55.953 54.840 -0.122 0.000 0.782 137 L CB -0.273 41.726 42.059 -0.099 0.000 0.914 137 L HN 0.337 nan 8.230 nan 0.000 0.441 138 Q N -1.406 118.220 119.800 -0.290 0.000 2.472 138 Q HA -0.018 4.358 4.340 0.060 0.000 0.208 138 Q C -0.483 175.211 176.000 -0.510 0.000 0.958 138 Q CA 0.534 56.081 55.803 -0.427 0.000 0.932 138 Q CB 0.129 28.521 28.738 -0.577 0.000 1.007 138 Q HN 0.372 nan 8.270 nan 0.000 0.508 139 Y N -0.073 120.185 120.300 -0.071 0.000 2.534 139 Y HA 0.286 4.875 4.550 0.066 0.000 0.329 139 Y C 0.809 176.648 175.900 -0.101 0.000 1.154 139 Y CA -1.439 56.618 58.100 -0.072 0.000 1.192 139 Y CB 0.810 39.233 38.460 -0.062 0.000 1.275 139 Y HN -0.054 nan 8.280 nan 0.000 0.491 140 N N -0.289 118.469 118.700 0.097 0.000 2.338 140 N HA 0.026 4.802 4.740 0.060 0.000 0.251 140 N C 0.376 175.874 175.510 -0.020 0.000 1.199 140 N CA 0.238 53.289 53.050 0.002 0.000 0.879 140 N CB 0.236 38.723 38.487 -0.000 0.000 1.159 140 N HN 0.718 nan 8.380 nan 0.000 0.514 141 T N -2.284 112.257 114.554 -0.023 0.000 3.188 141 T HA 0.461 4.847 4.350 0.060 0.000 0.250 141 T C 0.925 175.560 174.700 -0.108 0.000 1.077 141 T CA 0.034 62.106 62.100 -0.047 0.000 0.967 141 T CB 0.348 69.201 68.868 -0.025 0.000 1.006 141 T HN 0.321 nan 8.240 nan 0.000 0.552 142 G N -0.788 107.885 108.800 -0.211 0.000 2.371 142 G HA2 0.471 4.467 3.960 0.060 0.000 0.663 142 G HA3 0.471 4.467 3.960 0.060 0.000 0.663 142 G C -0.081 174.415 174.900 -0.674 0.000 1.311 142 G CA -0.390 44.537 45.100 -0.289 0.000 0.985 142 G HN 1.785 nan 8.290 nan 0.000 0.566 143 G N -0.721 107.804 108.800 -0.458 0.000 2.663 143 G HA2 0.443 4.439 3.960 0.060 0.000 0.686 143 G HA3 0.443 4.439 3.960 0.060 0.000 0.686 143 G C -1.843 172.904 174.900 -0.256 0.000 1.288 143 G CA 0.358 45.177 45.100 -0.469 0.000 0.836 143 G HN 1.575 nan 8.290 nan 0.000 0.584 144 P HA 0.299 nan 4.420 nan 0.000 0.274 144 P C 0.653 177.872 177.300 -0.136 0.000 1.237 144 P CA -0.261 62.764 63.100 -0.126 0.000 0.793 144 P CB 1.136 32.780 31.700 -0.093 0.000 0.977 145 K N -0.147 120.199 120.400 -0.090 0.000 2.262 145 K HA 0.043 4.399 4.320 0.060 0.000 0.200 145 K C 0.383 176.946 176.600 -0.062 0.000 1.049 145 K CA 0.167 56.405 56.287 -0.081 0.000 0.979 145 K CB -0.158 32.305 32.500 -0.063 0.000 0.773 145 K HN 0.197 nan 8.250 nan 0.000 0.474 146 D N 1.318 121.689 120.400 -0.048 0.000 2.358 146 D HA -0.018 4.658 4.640 0.060 0.000 0.258 146 D C 0.651 176.932 176.300 -0.031 0.000 1.223 146 D CA -0.352 53.629 54.000 -0.032 0.000 0.886 146 D CB 1.165 41.954 40.800 -0.018 0.000 1.120 146 D HN 0.089 nan 8.370 nan 0.000 0.482 147 L N 3.958 125.165 121.223 -0.026 0.000 2.353 147 L HA -0.082 4.294 4.340 0.060 0.000 0.220 147 L C 1.426 178.295 176.870 -0.002 0.000 1.133 147 L CA 1.580 56.409 54.840 -0.018 0.000 0.798 147 L CB -0.550 41.499 42.059 -0.017 0.000 0.922 147 L HN 0.555 nan 8.230 nan 0.000 0.445 148 D N -1.377 119.022 120.400 -0.002 0.000 2.264 148 D HA -0.168 4.508 4.640 0.060 0.000 0.208 148 D C 1.697 178.010 176.300 0.022 0.000 0.966 148 D CA 0.914 54.917 54.000 0.006 0.000 0.864 148 D CB 0.124 40.924 40.800 0.001 0.000 0.933 148 D HN 0.341 nan 8.370 nan 0.000 0.499 149 L N -0.261 120.980 121.223 0.029 0.000 2.607 149 L HA 0.269 4.645 4.340 0.060 0.000 0.228 149 L C 0.317 177.255 176.870 0.113 0.000 1.123 149 L CA 0.273 55.158 54.840 0.075 0.000 0.890 149 L CB 0.394 42.494 42.059 0.068 0.000 1.103 149 L HN 0.059 nan 8.230 nan 0.000 0.468 150 L N 2.118 123.377 121.223 0.060 0.000 2.825 150 L HA 0.336 4.712 4.340 0.060 0.000 0.236 150 L C -2.189 174.727 176.870 0.077 0.000 1.301 150 L CA -1.325 53.562 54.840 0.078 0.000 0.977 150 L CB 0.296 42.365 42.059 0.017 0.000 1.300 150 L HN -0.046 nan 8.230 nan 0.000 0.486 151 P HA 0.095 nan 4.420 nan 0.000 0.272 151 P C -0.504 176.826 177.300 0.050 0.000 1.223 151 P CA -0.228 62.907 63.100 0.057 0.000 0.784 151 P CB 1.106 32.841 31.700 0.059 0.000 0.923 152 K N 1.405 121.819 120.400 0.022 0.000 2.230 152 K HA 0.075 4.431 4.320 0.060 0.000 0.253 152 K C 1.456 178.044 176.600 -0.020 0.000 1.008 152 K CA -0.476 55.813 56.287 0.003 0.000 0.910 152 K CB 0.158 32.653 32.500 -0.009 0.000 0.994 152 K HN 0.415 nan 8.250 nan 0.000 0.495 153 L N 1.385 122.578 121.223 -0.049 0.000 2.079 153 L HA -0.241 4.135 4.340 0.060 0.000 0.210 153 L C 1.795 178.570 176.870 -0.158 0.000 1.081 153 L CA 1.761 56.536 54.840 -0.109 0.000 0.752 153 L CB -0.055 41.930 42.059 -0.124 0.000 0.896 153 L HN 0.641 nan 8.230 nan 0.000 0.433 154 E N -1.063 119.066 120.200 -0.118 0.000 2.208 154 E HA -0.147 4.239 4.350 0.060 0.000 0.193 154 E C 1.915 178.463 176.600 -0.087 0.000 0.988 154 E CA 1.489 57.814 56.400 -0.124 0.000 0.828 154 E CB -0.009 29.644 29.700 -0.079 0.000 0.763 154 E HN 0.501 nan 8.360 nan 0.000 0.478 155 T N 1.295 115.821 114.554 -0.047 0.000 2.857 155 T HA -0.063 4.324 4.350 0.060 0.000 0.266 155 T C 1.907 176.616 174.700 0.015 0.000 1.048 155 T CA 0.684 62.778 62.100 -0.010 0.000 1.139 155 T CB -0.097 68.774 68.868 0.005 0.000 0.874 155 T HN 0.065 nan 8.240 nan 0.000 0.455 156 L N 0.756 121.985 121.223 0.010 0.000 2.046 156 L HA -0.124 4.252 4.340 0.060 0.000 0.208 156 L C 2.917 179.799 176.870 0.019 0.000 1.077 156 L CA 1.369 56.262 54.840 0.088 0.000 0.747 156 L CB -0.596 41.510 42.059 0.077 0.000 0.896 156 L HN 0.262 nan 8.230 nan 0.000 0.432 157 Q N -0.339 119.338 119.800 -0.206 0.000 2.135 157 Q HA -0.210 4.166 4.340 0.060 0.000 0.204 157 Q C 2.347 178.395 176.000 0.079 0.000 0.981 157 Q CA 1.908 57.523 55.803 -0.314 0.000 0.856 157 Q CB -0.201 28.137 28.738 -0.667 0.000 0.902 157 Q HN 0.605 nan 8.270 nan 0.000 0.425 158 S N -0.167 115.552 115.700 0.032 0.000 2.555 158 S HA -0.081 4.425 4.470 0.060 0.000 0.230 158 S C 1.269 175.916 174.600 0.078 0.000 0.978 158 S CA 0.657 58.892 58.200 0.059 0.000 0.934 158 S CB 0.080 63.294 63.200 0.024 0.000 0.766 158 S HN 0.302 nan 8.310 nan 0.000 0.533 159 E N 0.117 120.392 120.200 0.126 0.000 2.479 159 E HA 0.305 4.691 4.350 0.060 0.000 0.193 159 E C -0.073 176.605 176.600 0.130 0.000 1.049 159 E CA 0.219 56.718 56.400 0.166 0.000 0.870 159 E CB 0.216 30.108 29.700 0.319 0.000 0.944 159 E HN 0.515 nan 8.360 nan 0.000 0.492 160 L N 0.363 121.659 121.223 0.122 0.000 2.928 160 L HA 0.177 4.553 4.340 0.060 0.000 0.318 160 L C -1.857 175.045 176.870 0.054 0.000 1.305 160 L CA -0.755 54.090 54.840 0.007 0.000 0.756 160 L CB 1.063 43.128 42.059 0.010 0.000 1.155 160 L HN -0.074 nan 8.230 nan 0.000 0.561 161 P HA -0.213 nan 4.420 nan 0.000 0.218 161 P C 1.066 178.350 177.300 -0.027 0.000 1.150 161 P CA 1.461 64.593 63.100 0.055 0.000 0.841 161 P CB 0.322 32.016 31.700 -0.009 0.000 0.784 162 S N -1.113 114.452 115.700 -0.225 0.000 2.593 162 S HA 0.091 4.597 4.470 0.060 0.000 0.217 162 S C 0.873 175.423 174.600 -0.083 0.000 0.966 162 S CA -0.271 57.838 58.200 -0.153 0.000 0.914 162 S CB -0.500 62.578 63.200 -0.204 0.000 0.776 162 S HN 0.014 nan 8.310 nan 0.000 0.523 163 L N 2.746 123.833 121.223 -0.226 0.000 2.418 163 L HA 0.290 4.666 4.340 0.060 0.000 0.265 163 L C 0.476 176.979 176.870 -0.612 0.000 1.143 163 L CA -0.055 54.523 54.840 -0.437 0.000 0.809 163 L CB 0.395 41.960 42.059 -0.823 0.000 1.124 163 L HN 0.115 nan 8.230 nan 0.000 0.456 164 N N 2.520 120.943 118.700 -0.462 0.000 2.439 164 N HA 0.136 4.912 4.740 0.060 0.000 0.249 164 N C -1.384 173.931 175.510 -0.325 0.000 1.003 164 N CA -0.612 52.268 53.050 -0.284 0.000 0.942 164 N CB 0.445 38.864 38.487 -0.114 0.000 1.115 164 N HN 0.446 nan 8.380 nan 0.000 0.505 165 W N 5.529 126.864 121.300 0.059 0.000 2.497 165 W HA 0.239 4.931 4.660 0.053 0.000 0.354 165 W C 1.051 177.606 176.519 0.059 0.000 1.111 165 W CA -0.721 56.663 57.345 0.066 0.000 1.510 165 W CB 0.372 29.866 29.460 0.057 0.000 1.466 165 W HN 0.480 nan 8.180 nan 0.000 0.409 166 L N 3.036 124.390 121.223 0.219 0.000 2.217 166 L HA 0.069 4.445 4.340 0.060 0.000 0.211 166 L C 0.740 177.718 176.870 0.180 0.000 1.107 166 L CA 0.973 55.906 54.840 0.155 0.000 0.783 166 L CB -0.301 41.816 42.059 0.096 0.000 0.919 166 L HN 0.305 nan 8.230 nan 0.000 0.442 167 I N -0.690 120.026 120.570 0.245 0.000 2.692 167 I HA 0.511 4.717 4.170 0.060 0.000 0.293 167 I C -0.954 175.279 176.117 0.193 0.000 1.200 167 I CA -0.537 60.891 61.300 0.213 0.000 1.036 167 I CB 2.238 40.400 38.000 0.269 0.000 1.258 167 I HN -0.227 nan 8.210 nan 0.000 0.421 168 A N 4.777 127.646 122.820 0.082 0.000 2.684 168 A HA 0.646 5.002 4.320 0.060 0.000 0.289 168 A C -1.528 176.022 177.584 -0.056 0.000 1.139 168 A CA -0.670 51.352 52.037 -0.025 0.000 0.793 168 A CB 0.585 19.539 19.000 -0.077 0.000 1.334 168 A HN 0.619 nan 8.150 nan 0.000 0.408 169 N N 1.764 120.402 118.700 -0.104 0.000 2.314 169 N HA 0.403 5.179 4.740 0.060 0.000 0.304 169 N C -1.265 174.175 175.510 -0.117 0.000 1.073 169 N CA -0.578 52.410 53.050 -0.102 0.000 0.822 169 N CB 1.722 40.138 38.487 -0.118 0.000 1.280 169 N HN 0.576 nan 8.380 nan 0.000 0.489 170 N N 1.844 120.499 118.700 -0.075 0.000 2.476 170 N HA 0.425 5.201 4.740 0.060 0.000 0.257 170 N C -1.183 174.305 175.510 -0.037 0.000 0.970 170 N CA -0.236 52.782 53.050 -0.054 0.000 0.938 170 N CB 1.250 39.718 38.487 -0.033 0.000 1.144 170 N HN 0.391 nan 8.380 nan 0.000 0.500 171 L N 1.658 122.859 121.223 -0.036 0.000 2.346 171 L HA 0.576 4.952 4.340 0.060 0.000 0.274 171 L C 0.049 176.926 176.870 0.012 0.000 1.007 171 L CA -0.668 54.159 54.840 -0.021 0.000 0.818 171 L CB 2.123 44.154 42.059 -0.047 0.000 1.284 171 L HN 0.236 nan 8.230 nan 0.000 0.424 172 E N 2.518 122.728 120.200 0.017 0.000 2.278 172 E HA 0.436 4.822 4.350 0.060 0.000 0.272 172 E C -1.406 175.194 176.600 0.001 0.000 0.890 172 E CA -0.825 55.596 56.400 0.035 0.000 0.770 172 E CB 3.104 32.858 29.700 0.090 0.000 1.212 172 E HN 0.554 nan 8.360 nan 0.000 0.415 173 R N 1.827 122.292 120.500 -0.058 0.000 2.628 173 R HA 0.679 5.055 4.340 0.060 0.000 0.288 173 R C -1.023 175.204 176.300 -0.122 0.000 0.980 173 R CA -0.779 55.282 56.100 -0.065 0.000 0.891 173 R CB 1.637 31.900 30.300 -0.061 0.000 1.188 173 R HN 0.420 nan 8.270 nan 0.000 0.450 185 A N 1.322 123.789 122.820 -0.588 0.000 2.549 185 A HA 0.800 5.156 4.320 0.060 0.000 0.291 185 A C -1.855 175.614 177.584 -0.193 0.000 1.034 185 A CA -0.548 51.242 52.037 -0.412 0.000 0.655 185 A CB 1.217 20.246 19.000 0.049 0.000 1.299 185 A HN 1.269 nan 8.150 nan 0.000 0.427 186 A N 0.880 123.779 122.820 0.131 0.000 2.273 186 A HA 0.769 5.125 4.320 0.060 0.000 0.315 186 A C -0.744 176.988 177.584 0.248 0.000 1.256 186 A CA -0.252 51.918 52.037 0.221 0.000 0.851 186 A CB 0.062 19.264 19.000 0.337 0.000 1.172 186 A HN 1.031 nan 8.150 nan 0.000 0.508 187 L N 2.811 124.104 121.223 0.116 0.000 2.333 187 L HA 0.719 5.096 4.340 0.060 0.000 0.263 187 L C -0.449 176.390 176.870 -0.051 0.000 1.014 187 L CA -0.838 54.026 54.840 0.039 0.000 0.820 187 L CB 2.210 44.245 42.059 -0.040 0.000 1.352 187 L HN 0.743 nan 8.230 nan 0.000 0.421 188 I N -0.786 119.709 120.570 -0.125 0.000 2.509 188 I HA 0.605 4.811 4.170 0.060 0.000 0.293 188 I C -1.277 174.646 176.117 -0.323 0.000 1.020 188 I CA -0.615 60.583 61.300 -0.170 0.000 1.088 188 I CB 2.025 39.963 38.000 -0.102 0.000 1.267 188 I HN 0.628 nan 8.210 nan 0.000 0.430 189 Q N 5.966 125.534 119.800 -0.387 0.000 2.323 189 Q HA 0.731 5.107 4.340 0.060 0.000 0.271 189 Q C -1.526 174.247 176.000 -0.378 0.000 1.048 189 Q CA -0.729 54.672 55.803 -0.670 0.000 0.792 189 Q CB 3.451 31.487 28.738 -1.171 0.000 1.280 189 Q HN 0.641 nan 8.270 nan 0.000 0.441 190 L N 2.802 123.911 121.223 -0.190 0.000 2.431 190 L HA 0.580 4.956 4.340 0.060 0.000 0.266 190 L C -1.461 175.615 176.870 0.343 0.000 0.978 190 L CA -1.014 53.895 54.840 0.114 0.000 0.822 190 L CB 2.174 44.302 42.059 0.115 0.000 1.310 190 L HN 0.436 nan 8.230 nan 0.000 0.409 191 L N 2.465 123.949 121.223 0.435 0.000 2.427 191 L HA 0.770 5.146 4.340 0.060 0.000 0.264 191 L C -0.393 176.685 176.870 0.346 0.000 0.989 191 L CA 0.063 55.099 54.840 0.328 0.000 0.865 191 L CB 1.475 43.674 42.059 0.232 0.000 1.209 191 L HN 0.518 nan 8.230 nan 0.000 0.430 192 G N 3.893 112.849 108.800 0.260 0.000 2.416 192 G HA2 0.505 4.501 3.960 0.060 0.000 0.324 192 G HA3 0.505 4.501 3.960 0.060 0.000 0.324 192 G C -1.519 173.285 174.900 -0.160 0.000 1.194 192 G CA -0.432 44.545 45.100 -0.205 0.000 0.922 192 G HN 0.694 nan 8.290 nan 0.000 0.467 193 Q N 2.025 121.702 119.800 -0.205 0.000 2.316 193 Q HA 0.361 4.737 4.340 0.060 0.000 0.264 193 Q C -0.576 175.340 176.000 -0.140 0.000 0.987 193 Q CA -0.790 54.942 55.803 -0.119 0.000 0.852 193 Q CB 1.708 30.407 28.738 -0.066 0.000 1.287 193 Q HN 0.486 nan 8.270 nan 0.000 0.448 194 K N 4.507 124.845 120.400 -0.104 0.000 2.322 194 K HA 0.217 4.573 4.320 0.060 0.000 0.283 194 K C -0.207 176.348 176.600 -0.075 0.000 1.042 194 K CA -0.314 55.918 56.287 -0.092 0.000 0.958 194 K CB 0.488 32.893 32.500 -0.159 0.000 0.984 194 K HN 0.648 nan 8.250 nan 0.000 0.473 195 L N 3.226 124.429 121.223 -0.033 0.000 2.483 195 L HA 0.001 4.377 4.340 0.060 0.000 0.277 195 L C 0.819 177.663 176.870 -0.044 0.000 1.248 195 L CA 0.059 54.888 54.840 -0.018 0.000 0.825 195 L CB 0.195 42.271 42.059 0.029 0.000 1.096 195 L HN 0.644 nan 8.230 nan 0.000 0.512 196 E N 0.069 120.248 120.200 -0.035 0.000 2.283 196 E HA 0.263 4.649 4.350 0.060 0.000 0.271 196 E C -0.386 176.237 176.600 0.039 0.000 1.031 196 E CA -0.590 55.765 56.400 -0.075 0.000 0.868 196 E CB 0.807 30.478 29.700 -0.049 0.000 1.094 196 E HN 0.322 nan 8.360 nan 0.000 0.401 197 H N 0.000 119.061 119.070 -0.015 0.000 2.539 197 H HA 0.000 4.592 4.556 0.061 0.000 0.296 197 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 197 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 197 H HN 0.000 nan 8.280 nan 0.000 0.496