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 2vsh_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMIYAGILAG XXXXXXXXXX XPKQFLELGD RPILIHTIEK FVLEPSIEKI DATA SEQUENCE VVGVHGDWVS HAEDLVDKYL PLYKERIIIT KGGADRNTSI KNIIEAIDAY DATA SEQUENCE RPLTPEDIVV THDSVRPFIT LRMIQDNIQL AQNHDAVDTV VEAVDTIVES DATA SEQUENCE TNGQFITDIP NRAHLYQGQT PQTFRCKDFM DLYGSLSDEE KEILTDACKI DATA SEQUENCE FVIKGKDVAL AKGEYSNLKI TTVTDLKIAK SMI 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.336 175.328 0.013 0.000 0.993 0 H CA 0.000 56.068 56.048 0.033 0.000 1.023 0 H CB 0.000 29.785 29.762 0.039 0.000 1.292 1 M N 2.287 121.973 119.600 0.142 0.000 2.342 1 M HA 0.452 4.927 4.480 -0.009 0.000 0.332 1 M C -0.310 175.956 176.300 -0.056 0.000 1.166 1 M CA -0.351 54.937 55.300 -0.020 0.000 1.086 1 M CB 1.085 33.657 32.600 -0.047 0.000 1.541 1 M HN 0.518 nan 8.290 nan 0.000 0.462 2 I N 1.939 122.367 120.570 -0.236 0.000 2.406 2 I HA 0.373 4.537 4.170 -0.009 0.000 0.290 2 I C -1.238 174.659 176.117 -0.368 0.000 0.999 2 I CA -0.574 60.629 61.300 -0.163 0.000 1.124 2 I CB 1.266 39.215 38.000 -0.086 0.000 1.289 2 I HN 0.496 nan 8.210 nan 0.000 0.441 3 Y N 3.728 124.016 120.300 -0.020 0.000 2.562 3 Y HA 0.756 5.301 4.550 -0.009 0.000 0.343 3 Y C 0.260 176.089 175.900 -0.118 0.000 1.025 3 Y CA -0.959 57.106 58.100 -0.058 0.000 1.082 3 Y CB 1.942 40.368 38.460 -0.057 0.000 1.264 3 Y HN 0.547 nan 8.280 nan 0.000 0.478 4 A N 0.601 123.409 122.820 -0.020 0.000 2.317 4 A HA 0.738 5.053 4.320 -0.009 0.000 0.327 4 A C -0.062 177.352 177.584 -0.284 0.000 1.178 4 A CA -0.344 51.520 52.037 -0.289 0.000 0.817 4 A CB 0.344 18.963 19.000 -0.636 0.000 1.189 4 A HN 0.928 nan 8.150 nan 0.000 0.489 5 G N 1.943 110.546 108.800 -0.330 0.000 2.866 5 G HA2 0.529 4.484 3.960 -0.009 0.000 0.318 5 G HA3 0.529 4.484 3.960 -0.009 0.000 0.318 5 G C -0.603 174.139 174.900 -0.263 0.000 1.336 5 G CA -0.267 44.682 45.100 -0.252 0.000 1.067 5 G HN 0.635 nan 8.290 nan 0.000 0.515 6 I N 3.001 123.418 120.570 -0.256 0.000 2.312 6 I HA 0.144 4.308 4.170 -0.009 0.000 0.291 6 I C -0.309 175.718 176.117 -0.150 0.000 1.031 6 I CA -0.777 60.396 61.300 -0.212 0.000 1.293 6 I CB 1.582 39.456 38.000 -0.209 0.000 1.403 6 I HN 0.034 nan 8.210 nan 0.000 0.484 7 L N 6.986 128.123 121.223 -0.142 0.000 2.295 7 L HA 0.317 4.651 4.340 -0.009 0.000 0.288 7 L C 0.833 177.621 176.870 -0.137 0.000 1.079 7 L CA 0.225 54.992 54.840 -0.121 0.000 0.830 7 L CB 0.398 42.392 42.059 -0.108 0.000 1.200 7 L HN 0.717 nan 8.230 nan 0.000 0.438 8 A N 2.567 125.315 122.820 -0.120 0.000 2.643 8 A HA 0.654 4.968 4.320 -0.009 0.000 0.295 8 A C 0.745 178.261 177.584 -0.113 0.000 1.065 8 A CA 0.206 52.141 52.037 -0.170 0.000 0.986 8 A CB 0.034 18.917 19.000 -0.196 0.000 1.212 8 A HN 0.934 nan 8.150 nan 0.000 0.516 22 K N 1.306 121.609 120.400 -0.162 0.000 2.283 22 K HA -0.105 4.210 4.320 -0.009 0.000 0.202 22 K C 1.851 178.349 176.600 -0.169 0.000 1.048 22 K CA 1.064 57.276 56.287 -0.124 0.000 0.948 22 K CB 0.032 32.473 32.500 -0.098 0.000 0.742 22 K HN 0.608 nan 8.250 nan 0.000 0.458 23 Q N -0.032 119.581 119.800 -0.312 0.000 2.248 23 Q HA -0.156 4.179 4.340 -0.009 0.000 0.208 23 Q C 1.247 177.030 176.000 -0.361 0.000 0.984 23 Q CA 1.455 57.013 55.803 -0.408 0.000 0.875 23 Q CB -0.480 27.898 28.738 -0.600 0.000 0.910 23 Q HN 0.273 nan 8.270 nan 0.000 0.433 24 F N 0.860 120.767 119.950 -0.072 0.000 2.765 24 F HA 0.318 4.840 4.527 -0.009 0.000 0.302 24 F C 1.008 176.832 175.800 0.040 0.000 1.111 24 F CA -0.368 57.642 58.000 0.017 0.000 1.359 24 F CB 0.098 39.098 39.000 0.001 0.000 1.097 24 F HN -0.095 nan 8.300 nan 0.000 0.577 25 L N 0.484 121.779 121.223 0.120 0.000 2.395 25 L HA 0.169 4.503 4.340 -0.009 0.000 0.269 25 L C 0.760 177.669 176.870 0.065 0.000 1.133 25 L CA -0.410 54.483 54.840 0.088 0.000 0.812 25 L CB 0.739 42.821 42.059 0.038 0.000 1.125 25 L HN 0.028 nan 8.230 nan 0.000 0.452 26 E N 2.976 123.219 120.200 0.072 0.000 2.360 26 E HA 0.165 4.509 4.350 -0.009 0.000 0.269 26 E C -1.183 175.447 176.600 0.051 0.000 1.022 26 E CA -0.329 56.109 56.400 0.063 0.000 0.887 26 E CB 0.884 30.632 29.700 0.079 0.000 0.990 26 E HN 0.406 nan 8.360 nan 0.000 0.426 27 L N 6.283 127.550 121.223 0.072 0.000 2.345 27 L HA 0.359 4.694 4.340 -0.009 0.000 0.274 27 L C 0.688 177.642 176.870 0.141 0.000 0.999 27 L CA 0.448 55.302 54.840 0.024 0.000 0.849 27 L CB 0.437 42.376 42.059 -0.199 0.000 1.220 27 L HN 1.056 nan 8.230 nan 0.000 0.422 28 G N 4.523 113.381 108.800 0.097 0.000 3.274 28 G HA2 -0.406 3.549 3.960 -0.009 0.000 0.313 28 G HA3 -0.406 3.549 3.960 -0.009 0.000 0.313 28 G C 0.361 175.332 174.900 0.118 0.000 1.295 28 G CA 0.700 45.871 45.100 0.118 0.000 1.004 28 G HN 0.831 nan 8.290 nan 0.000 0.614 29 D N 0.436 120.917 120.400 0.135 0.000 2.520 29 D HA 0.314 4.948 4.640 -0.009 0.000 0.223 29 D C 0.945 177.299 176.300 0.089 0.000 1.186 29 D CA 0.114 54.185 54.000 0.118 0.000 0.821 29 D CB 0.291 41.162 40.800 0.118 0.000 1.072 29 D HN 0.677 nan 8.370 nan 0.000 0.518 30 R N 0.474 120.965 120.500 -0.015 0.000 2.725 30 R HA 0.502 4.837 4.340 -0.009 0.000 0.277 30 R C -2.829 173.341 176.300 -0.216 0.000 0.987 30 R CA -1.997 53.883 56.100 -0.367 0.000 0.901 30 R CB 2.260 32.211 30.300 -0.582 0.000 1.207 30 R HN -0.087 nan 8.270 nan 0.000 0.463 31 P HA 0.031 nan 4.420 nan 0.000 0.267 31 P C 0.661 177.965 177.300 0.006 0.000 1.200 31 P CA 0.205 63.254 63.100 -0.086 0.000 0.772 31 P CB 0.573 32.250 31.700 -0.039 0.000 0.855 32 I N 1.694 122.285 120.570 0.034 0.000 2.185 32 I HA -0.309 3.856 4.170 -0.009 0.000 0.246 32 I C 2.291 178.385 176.117 -0.038 0.000 1.088 32 I CA 1.500 62.796 61.300 -0.007 0.000 1.347 32 I CB -0.529 37.396 38.000 -0.125 0.000 1.041 32 I HN 0.327 nan 8.210 nan 0.000 0.415 33 L N 0.790 121.956 121.223 -0.095 0.000 2.012 33 L HA -0.237 4.097 4.340 -0.009 0.000 0.210 33 L C 2.362 179.199 176.870 -0.055 0.000 1.073 33 L CA 1.964 56.741 54.840 -0.104 0.000 0.748 33 L CB -0.549 41.428 42.059 -0.136 0.000 0.891 33 L HN 0.111 nan 8.230 nan 0.000 0.431 34 I N -0.499 120.019 120.570 -0.085 0.000 2.208 34 I HA -0.322 3.842 4.170 -0.009 0.000 0.245 34 I C 2.635 178.665 176.117 -0.145 0.000 1.097 34 I CA 1.501 62.720 61.300 -0.135 0.000 1.363 34 I CB -1.628 36.200 38.000 -0.286 0.000 1.051 34 I HN 0.448 nan 8.210 nan 0.000 0.413 35 H N 0.819 119.807 119.070 -0.136 0.000 2.289 35 H HA -0.165 4.386 4.556 -0.008 0.000 0.294 35 H C 2.276 177.546 175.328 -0.098 0.000 1.095 35 H CA 2.348 58.316 56.048 -0.133 0.000 1.256 35 H CB -0.529 29.113 29.762 -0.200 0.000 1.359 35 H HN 0.321 nan 8.280 nan 0.000 0.487 36 T N 1.433 116.021 114.554 0.056 0.000 2.684 36 T HA -0.111 4.233 4.350 -0.009 0.000 0.267 36 T C 2.399 177.207 174.700 0.181 0.000 1.036 36 T CA 1.265 63.428 62.100 0.105 0.000 1.148 36 T CB -0.370 68.555 68.868 0.095 0.000 0.863 36 T HN 0.227 nan 8.240 nan 0.000 0.436 37 I N 1.011 121.635 120.570 0.091 0.000 2.163 37 I HA -0.208 3.957 4.170 -0.009 0.000 0.243 37 I C 2.660 178.807 176.117 0.049 0.000 1.085 37 I CA 1.482 62.830 61.300 0.080 0.000 1.347 37 I CB -0.462 37.542 38.000 0.007 0.000 1.044 37 I HN 0.318 nan 8.210 nan 0.000 0.408 38 E N 0.681 120.858 120.200 -0.039 0.000 2.130 38 E HA -0.243 4.101 4.350 -0.009 0.000 0.196 38 E C 2.098 178.633 176.600 -0.108 0.000 0.998 38 E CA 1.047 57.375 56.400 -0.121 0.000 0.806 38 E CB 0.042 29.668 29.700 -0.123 0.000 0.738 38 E HN 0.322 nan 8.360 nan 0.000 0.459 39 K N -0.065 120.291 120.400 -0.072 0.000 2.148 39 K HA -0.093 4.222 4.320 -0.009 0.000 0.204 39 K C 1.835 178.259 176.600 -0.293 0.000 1.050 39 K CA 0.972 57.145 56.287 -0.190 0.000 0.942 39 K CB -0.271 32.077 32.500 -0.254 0.000 0.724 39 K HN 0.171 nan 8.250 nan 0.000 0.446 40 F N 0.766 120.642 119.950 -0.123 0.000 2.293 40 F HA -0.130 4.392 4.527 -0.009 0.000 0.297 40 F C 2.257 177.981 175.800 -0.126 0.000 1.089 40 F CA 0.720 58.649 58.000 -0.119 0.000 1.377 40 F CB -0.676 38.263 39.000 -0.101 0.000 1.051 40 F HN -0.177 nan 8.300 nan 0.000 0.511 41 V N -0.516 119.387 119.914 -0.019 0.000 2.720 41 V HA -0.215 3.900 4.120 -0.009 0.000 0.256 41 V C 1.798 177.819 176.094 -0.122 0.000 1.082 41 V CA 1.615 63.834 62.300 -0.136 0.000 1.101 41 V CB -0.822 30.743 31.823 -0.430 0.000 0.693 41 V HN 0.430 nan 8.190 nan 0.000 0.479 42 L N 0.138 121.286 121.223 -0.125 0.000 2.362 42 L HA 0.090 4.425 4.340 -0.009 0.000 0.219 42 L C 1.337 178.160 176.870 -0.078 0.000 1.134 42 L CA 0.935 55.714 54.840 -0.102 0.000 0.807 42 L CB -0.287 41.701 42.059 -0.119 0.000 0.927 42 L HN 0.429 nan 8.230 nan 0.000 0.447 43 E N 0.597 120.752 120.200 -0.076 0.000 2.044 43 E HA 0.141 4.485 4.350 -0.009 0.000 0.282 43 E C -1.824 174.761 176.600 -0.025 0.000 1.031 43 E CA -2.464 53.902 56.400 -0.056 0.000 0.824 43 E CB 1.158 30.819 29.700 -0.065 0.000 1.076 43 E HN -0.085 nan 8.360 nan 0.000 0.395 44 P HA -0.115 nan 4.420 nan 0.000 0.222 44 P C 0.748 178.038 177.300 -0.017 0.000 1.147 44 P CA 1.035 64.130 63.100 -0.008 0.000 0.790 44 P CB 0.247 31.943 31.700 -0.006 0.000 0.780 45 S N -1.601 114.083 115.700 -0.027 0.000 2.603 45 S HA 0.044 4.508 4.470 -0.009 0.000 0.220 45 S C 0.937 175.500 174.600 -0.062 0.000 0.967 45 S CA -0.117 58.060 58.200 -0.039 0.000 0.920 45 S CB -0.787 62.392 63.200 -0.035 0.000 0.773 45 S HN -0.085 nan 8.310 nan 0.000 0.529 46 I N 3.014 123.555 120.570 -0.048 0.000 2.452 46 I HA 0.216 4.381 4.170 -0.009 0.000 0.287 46 I C 1.574 177.621 176.117 -0.117 0.000 1.079 46 I CA 0.204 61.459 61.300 -0.074 0.000 1.387 46 I CB 0.918 38.922 38.000 0.007 0.000 1.404 46 I HN 0.323 nan 8.210 nan 0.000 0.522 47 E N 6.661 126.704 120.200 -0.261 0.000 2.028 47 E HA -0.032 4.312 4.350 -0.009 0.000 0.190 47 E C -0.009 176.519 176.600 -0.120 0.000 0.984 47 E CA 1.620 57.878 56.400 -0.237 0.000 0.800 47 E CB 0.474 29.894 29.700 -0.467 0.000 0.758 47 E HN 0.405 nan 8.360 nan 0.000 0.448 48 K N -0.143 120.202 120.400 -0.092 0.000 2.502 48 K HA 0.355 4.670 4.320 -0.009 0.000 0.257 48 K C -1.075 175.550 176.600 0.042 0.000 0.938 48 K CA -0.697 55.590 56.287 0.001 0.000 0.819 48 K CB 1.917 34.388 32.500 -0.048 0.000 1.333 48 K HN 0.021 nan 8.250 nan 0.000 0.434 49 I N 2.222 122.778 120.570 -0.023 0.000 2.307 49 I HA 0.172 4.337 4.170 -0.009 0.000 0.289 49 I C -0.316 175.751 176.117 -0.082 0.000 1.021 49 I CA -0.790 60.467 61.300 -0.072 0.000 1.224 49 I CB 1.354 39.312 38.000 -0.069 0.000 1.376 49 I HN 0.041 nan 8.210 nan 0.000 0.470 50 V N 7.616 127.469 119.914 -0.101 0.000 2.370 50 V HA 0.352 4.467 4.120 -0.009 0.000 0.279 50 V C 0.023 176.049 176.094 -0.113 0.000 1.029 50 V CA -0.654 61.585 62.300 -0.101 0.000 0.870 50 V CB 1.680 33.434 31.823 -0.116 0.000 0.984 50 V HN 0.346 nan 8.190 nan 0.000 0.451 51 V N 3.954 123.825 119.914 -0.073 0.000 2.384 51 V HA 0.618 4.733 4.120 -0.009 0.000 0.287 51 V C 0.753 176.832 176.094 -0.026 0.000 1.020 51 V CA -0.461 61.804 62.300 -0.057 0.000 0.850 51 V CB 1.666 33.477 31.823 -0.019 0.000 0.987 51 V HN 0.937 nan 8.190 nan 0.000 0.436 52 G N 4.007 112.783 108.800 -0.040 0.000 2.327 52 G HA2 0.569 4.523 3.960 -0.009 0.000 0.302 52 G HA3 0.569 4.523 3.960 -0.009 0.000 0.302 52 G C -0.364 174.552 174.900 0.027 0.000 1.113 52 G CA -0.205 44.887 45.100 -0.012 0.000 0.921 52 G HN 0.921 nan 8.290 nan 0.000 0.425 53 V N 0.580 120.550 119.914 0.094 0.000 3.046 53 V HA 0.571 4.686 4.120 -0.009 0.000 0.316 53 V C 0.373 176.593 176.094 0.210 0.000 1.104 53 V CA -1.499 60.913 62.300 0.186 0.000 1.006 53 V CB 1.603 33.640 31.823 0.356 0.000 1.058 53 V HN 0.788 nan 8.190 nan 0.000 0.440 54 H N 1.050 120.231 119.070 0.184 0.000 3.064 54 H HA 0.052 4.603 4.556 -0.009 0.000 0.329 54 H C 1.473 176.951 175.328 0.250 0.000 1.020 54 H CA 1.302 57.474 56.048 0.207 0.000 1.402 54 H CB 1.527 31.438 29.762 0.248 0.000 1.379 54 H HN 1.068 nan 8.280 nan 0.000 0.594 55 G N 4.347 113.006 108.800 -0.235 0.000 2.547 55 G HA2 -0.311 3.643 3.960 -0.009 0.000 0.221 55 G HA3 -0.311 3.643 3.960 -0.009 0.000 0.221 55 G C 1.144 176.116 174.900 0.121 0.000 1.140 55 G CA 0.962 46.022 45.100 -0.066 0.000 0.760 55 G HN 0.697 nan 8.290 nan 0.000 0.583 56 D N -0.709 119.893 120.400 0.337 0.000 2.347 56 D HA -0.013 4.622 4.640 -0.009 0.000 0.215 56 D C 1.329 177.627 176.300 -0.003 0.000 0.976 56 D CA 0.396 54.515 54.000 0.198 0.000 0.884 56 D CB -0.088 40.833 40.800 0.203 0.000 0.915 56 D HN 0.619 nan 8.370 nan 0.000 0.526 57 W N 0.217 121.614 121.300 0.161 0.000 3.127 57 W HA 0.154 4.809 4.660 -0.009 0.000 0.344 57 W C 1.851 178.434 176.519 0.106 0.000 1.151 57 W CA -0.250 57.131 57.345 0.060 0.000 1.765 57 W CB -0.135 29.350 29.460 0.041 0.000 1.085 57 W HN -0.249 nan 8.180 nan 0.000 0.596 58 V N 0.576 120.638 119.914 0.246 0.000 2.261 58 V HA -0.343 3.771 4.120 -0.009 0.000 0.246 58 V C 2.489 178.659 176.094 0.128 0.000 1.047 58 V CA 2.688 65.095 62.300 0.178 0.000 1.015 58 V CB -1.141 30.749 31.823 0.112 0.000 0.642 58 V HN 0.316 nan 8.190 nan 0.000 0.446 59 S N -0.536 115.208 115.700 0.073 0.000 2.402 59 S HA -0.293 4.172 4.470 -0.009 0.000 0.229 59 S C 1.956 176.579 174.600 0.039 0.000 1.021 59 S CA 1.794 60.016 58.200 0.037 0.000 0.974 59 S CB -0.714 62.486 63.200 0.000 0.000 0.800 59 S HN 0.792 nan 8.310 nan 0.000 0.484 60 H N 2.007 121.047 119.070 -0.050 0.000 2.319 60 H HA 0.097 4.648 4.556 -0.010 0.000 0.299 60 H C 2.207 177.558 175.328 0.039 0.000 1.092 60 H CA 1.956 57.965 56.048 -0.065 0.000 1.302 60 H CB -0.789 28.858 29.762 -0.192 0.000 1.373 60 H HN 0.491 nan 8.280 nan 0.000 0.497 61 A N 0.504 123.411 122.820 0.146 0.000 1.930 61 A HA -0.158 4.157 4.320 -0.009 0.000 0.217 61 A C 2.257 179.897 177.584 0.093 0.000 1.175 61 A CA 1.670 53.826 52.037 0.199 0.000 0.627 61 A CB -0.450 18.759 19.000 0.348 0.000 0.815 61 A HN 0.674 nan 8.150 nan 0.000 0.443 62 E N -0.128 120.112 120.200 0.067 0.000 2.077 62 E HA -0.191 4.153 4.350 -0.009 0.000 0.193 62 E C 1.404 178.012 176.600 0.013 0.000 0.989 62 E CA 1.245 57.669 56.400 0.040 0.000 0.800 62 E CB -0.156 29.564 29.700 0.034 0.000 0.746 62 E HN 0.542 nan 8.360 nan 0.000 0.452 63 D N 0.415 120.799 120.400 -0.028 0.000 2.117 63 D HA -0.133 4.501 4.640 -0.009 0.000 0.198 63 D C 1.887 178.168 176.300 -0.031 0.000 0.982 63 D CA 0.580 54.551 54.000 -0.049 0.000 0.828 63 D CB -0.194 40.554 40.800 -0.087 0.000 0.967 63 D HN 0.036 nan 8.370 nan 0.000 0.464 64 L N 0.586 121.786 121.223 -0.039 0.000 1.990 64 L HA -0.165 4.170 4.340 -0.009 0.000 0.213 64 L C 2.535 179.518 176.870 0.189 0.000 1.072 64 L CA 1.114 56.022 54.840 0.115 0.000 0.755 64 L CB -0.890 41.221 42.059 0.086 0.000 0.889 64 L HN -0.049 nan 8.230 nan 0.000 0.432 65 V N -0.371 119.612 119.914 0.116 0.000 2.287 65 V HA -0.329 3.785 4.120 -0.009 0.000 0.248 65 V C 2.258 178.407 176.094 0.092 0.000 1.053 65 V CA 1.953 64.320 62.300 0.112 0.000 1.027 65 V CB -0.606 31.266 31.823 0.082 0.000 0.646 65 V HN 0.426 nan 8.190 nan 0.000 0.447 66 D N -0.335 120.094 120.400 0.047 0.000 2.123 66 D HA -0.191 4.444 4.640 -0.009 0.000 0.196 66 D C 2.202 178.492 176.300 -0.017 0.000 0.992 66 D CA 1.490 55.498 54.000 0.013 0.000 0.833 66 D CB -0.221 40.574 40.800 -0.008 0.000 0.954 66 D HN 0.401 nan 8.370 nan 0.000 0.455 67 K N -0.881 119.491 120.400 -0.047 0.000 2.103 67 K HA -0.111 4.203 4.320 -0.009 0.000 0.204 67 K C 1.541 177.971 176.600 -0.284 0.000 1.052 67 K CA 0.949 57.115 56.287 -0.201 0.000 0.945 67 K CB 0.073 32.386 32.500 -0.311 0.000 0.722 67 K HN 0.226 nan 8.250 nan 0.000 0.443 68 Y N -0.759 119.546 120.300 0.009 0.000 2.535 68 Y HA 0.224 4.768 4.550 -0.009 0.000 0.266 68 Y C 0.680 176.608 175.900 0.046 0.000 1.088 68 Y CA -0.039 58.070 58.100 0.014 0.000 1.285 68 Y CB 0.960 39.419 38.460 -0.002 0.000 1.166 68 Y HN -0.130 nan 8.280 nan 0.000 0.525 69 L N 1.376 122.724 121.223 0.209 0.000 3.025 69 L HA 0.252 4.587 4.340 -0.009 0.000 0.307 69 L C -1.925 175.048 176.870 0.171 0.000 1.303 69 L CA -0.957 54.031 54.840 0.247 0.000 0.817 69 L CB 0.946 43.157 42.059 0.253 0.000 1.227 69 L HN -0.088 nan 8.230 nan 0.000 0.571 70 P HA -0.187 nan 4.420 nan 0.000 0.218 70 P C 1.692 178.968 177.300 -0.039 0.000 1.149 70 P CA 0.950 64.058 63.100 0.013 0.000 0.817 70 P CB 0.662 32.351 31.700 -0.018 0.000 0.785 71 L N -1.731 119.417 121.223 -0.124 0.000 2.261 71 L HA -0.115 4.219 4.340 -0.009 0.000 0.216 71 L C 1.679 178.280 176.870 -0.449 0.000 1.114 71 L CA 1.728 56.358 54.840 -0.349 0.000 0.777 71 L CB -0.891 40.823 42.059 -0.576 0.000 0.910 71 L HN -0.057 nan 8.230 nan 0.000 0.440 72 Y N -1.858 118.448 120.300 0.010 0.000 2.584 72 Y HA 0.112 4.657 4.550 -0.009 0.000 0.254 72 Y C 1.842 177.746 175.900 0.007 0.000 1.177 72 Y CA -0.402 57.703 58.100 0.009 0.000 1.216 72 Y CB -0.280 38.188 38.460 0.014 0.000 1.172 72 Y HN 0.120 nan 8.280 nan 0.000 0.529 73 K N 0.709 121.169 120.400 0.101 0.000 2.147 73 K HA -0.197 4.117 4.320 -0.009 0.000 0.205 73 K C 1.423 178.051 176.600 0.048 0.000 1.049 73 K CA 1.796 58.126 56.287 0.071 0.000 0.936 73 K CB -0.175 32.350 32.500 0.042 0.000 0.722 73 K HN 0.278 nan 8.250 nan 0.000 0.446 74 E N 1.896 122.119 120.200 0.039 0.000 2.268 74 E HA -0.172 4.173 4.350 -0.009 0.000 0.195 74 E C 1.609 178.219 176.600 0.016 0.000 0.995 74 E CA 0.947 57.363 56.400 0.027 0.000 0.836 74 E CB -0.233 29.483 29.700 0.027 0.000 0.763 74 E HN 0.326 nan 8.360 nan 0.000 0.491 75 R N 0.241 120.767 120.500 0.043 0.000 2.297 75 R HA 0.303 4.637 4.340 -0.009 0.000 0.197 75 R C 0.359 176.655 176.300 -0.006 0.000 0.943 75 R CA 0.100 56.217 56.100 0.028 0.000 1.038 75 R CB 0.229 30.582 30.300 0.088 0.000 0.957 75 R HN 0.222 nan 8.270 nan 0.000 0.484 76 I N 1.282 121.852 120.570 -0.000 0.000 2.406 76 I HA 0.327 4.492 4.170 -0.009 0.000 0.290 76 I C -0.293 175.803 176.117 -0.035 0.000 0.999 76 I CA -0.564 60.728 61.300 -0.013 0.000 1.124 76 I CB 2.067 40.080 38.000 0.022 0.000 1.289 76 I HN -0.219 nan 8.210 nan 0.000 0.441 77 I N 6.536 127.071 120.570 -0.058 0.000 2.378 77 I HA 0.379 4.544 4.170 -0.009 0.000 0.291 77 I C -0.538 175.564 176.117 -0.025 0.000 0.992 77 I CA -0.713 60.555 61.300 -0.054 0.000 1.154 77 I CB 1.534 39.475 38.000 -0.100 0.000 1.315 77 I HN 0.281 nan 8.210 nan 0.000 0.448 78 I N 4.988 125.560 120.570 0.004 0.000 2.336 78 I HA 0.370 4.535 4.170 -0.009 0.000 0.292 78 I C 0.297 176.429 176.117 0.026 0.000 0.991 78 I CA 0.000 61.318 61.300 0.029 0.000 1.227 78 I CB 1.176 39.214 38.000 0.064 0.000 1.366 78 I HN 0.522 nan 8.210 nan 0.000 0.466 79 T N 5.575 120.142 114.554 0.023 0.000 2.901 79 T HA 0.295 4.640 4.350 -0.009 0.000 0.293 79 T C -0.388 174.330 174.700 0.031 0.000 1.084 79 T CA -0.772 61.338 62.100 0.018 0.000 1.008 79 T CB 1.815 70.679 68.868 -0.007 0.000 1.170 79 T HN 0.606 nan 8.240 nan 0.000 0.509 80 K N 1.960 122.374 120.400 0.024 0.000 2.378 80 K HA 0.444 4.758 4.320 -0.009 0.000 0.288 80 K C 0.724 177.327 176.600 0.005 0.000 1.057 80 K CA -0.326 55.973 56.287 0.019 0.000 0.971 80 K CB -0.100 32.401 32.500 0.002 0.000 0.975 80 K HN 0.691 nan 8.250 nan 0.000 0.475 81 G N 2.505 111.312 108.800 0.011 0.000 2.553 81 G HA2 0.416 4.370 3.960 -0.009 0.000 0.278 81 G HA3 0.416 4.370 3.960 -0.009 0.000 0.278 81 G C -0.056 174.840 174.900 -0.007 0.000 1.349 81 G CA -0.438 44.661 45.100 -0.001 0.000 1.037 81 G HN 0.747 nan 8.290 nan 0.000 0.508 82 G N -2.497 106.304 108.800 0.002 0.000 3.075 82 G HA2 0.546 4.500 3.960 -0.009 0.000 0.253 82 G HA3 0.546 4.500 3.960 -0.009 0.000 0.253 82 G C 0.951 175.867 174.900 0.028 0.000 1.353 82 G CA 0.509 45.618 45.100 0.014 0.000 1.051 82 G HN 1.000 nan 8.290 nan 0.000 0.553 83 A N -1.096 121.749 122.820 0.042 0.000 2.014 83 A HA 0.275 4.589 4.320 -0.009 0.000 0.218 83 A C 0.861 178.477 177.584 0.053 0.000 1.163 83 A CA 1.971 54.039 52.037 0.051 0.000 0.652 83 A CB -0.515 18.517 19.000 0.052 0.000 0.808 83 A HN 0.748 nan 8.150 nan 0.000 0.449 84 D N -3.406 117.028 120.400 0.057 0.000 2.592 84 D HA 0.355 4.990 4.640 -0.009 0.000 0.263 84 D C 0.835 177.159 176.300 0.041 0.000 1.132 84 D CA -0.483 53.549 54.000 0.053 0.000 0.996 84 D CB 0.345 41.188 40.800 0.072 0.000 1.442 84 D HN 0.100 nan 8.370 nan 0.000 0.486 85 R N -0.135 120.385 120.500 0.034 0.000 2.120 85 R HA -0.078 4.257 4.340 -0.009 0.000 0.234 85 R C 0.677 176.981 176.300 0.006 0.000 1.123 85 R CA 0.893 57.000 56.100 0.012 0.000 0.975 85 R CB -0.653 29.655 30.300 0.013 0.000 0.866 85 R HN 0.225 nan 8.270 nan 0.000 0.446 86 N N 0.445 119.176 118.700 0.052 0.000 2.250 86 N HA -0.052 4.682 4.740 -0.009 0.000 0.181 86 N C 1.427 176.869 175.510 -0.114 0.000 1.017 86 N CA 1.781 54.851 53.050 0.034 0.000 0.866 86 N CB -0.288 38.299 38.487 0.168 0.000 0.985 86 N HN 0.290 nan 8.380 nan 0.000 0.429 87 T N -0.027 114.535 114.554 0.014 0.000 2.821 87 T HA -0.024 4.321 4.350 -0.009 0.000 0.267 87 T C 2.074 176.762 174.700 -0.020 0.000 1.046 87 T CA 1.050 63.173 62.100 0.038 0.000 1.139 87 T CB -0.210 68.723 68.868 0.108 0.000 0.871 87 T HN 0.134 nan 8.240 nan 0.000 0.454 88 S N 1.231 116.912 115.700 -0.032 0.000 2.382 88 S HA 0.025 4.490 4.470 -0.009 0.000 0.228 88 S C 2.041 176.576 174.600 -0.109 0.000 1.027 88 S CA 0.802 58.970 58.200 -0.053 0.000 0.991 88 S CB -0.411 62.763 63.200 -0.044 0.000 0.823 88 S HN 0.439 nan 8.310 nan 0.000 0.469 89 I N 1.530 121.993 120.570 -0.179 0.000 2.179 89 I HA -0.207 3.958 4.170 -0.009 0.000 0.242 89 I C 2.559 178.493 176.117 -0.305 0.000 1.088 89 I CA 1.182 62.284 61.300 -0.330 0.000 1.357 89 I CB -0.327 37.304 38.000 -0.614 0.000 1.051 89 I HN 0.241 nan 8.210 nan 0.000 0.409 90 K N 1.167 121.448 120.400 -0.199 0.000 2.032 90 K HA -0.238 4.076 4.320 -0.009 0.000 0.209 90 K C 1.885 178.476 176.600 -0.016 0.000 1.048 90 K CA 1.975 58.247 56.287 -0.024 0.000 0.927 90 K CB -0.090 32.431 32.500 0.035 0.000 0.712 90 K HN 0.261 nan 8.250 nan 0.000 0.441 91 N N 0.991 119.673 118.700 -0.030 0.000 2.188 91 N HA -0.114 4.620 4.740 -0.009 0.000 0.184 91 N C 1.867 177.350 175.510 -0.045 0.000 1.018 91 N CA 1.096 54.134 53.050 -0.020 0.000 0.858 91 N CB -0.211 38.267 38.487 -0.015 0.000 0.989 91 N HN 0.248 nan 8.380 nan 0.000 0.426 92 I N 0.735 121.257 120.570 -0.080 0.000 2.179 92 I HA -0.230 3.935 4.170 -0.009 0.000 0.242 92 I C 1.895 177.944 176.117 -0.114 0.000 1.088 92 I CA 0.994 62.231 61.300 -0.105 0.000 1.357 92 I CB -0.145 37.773 38.000 -0.136 0.000 1.051 92 I HN 0.062 nan 8.210 nan 0.000 0.409 93 I N 0.138 120.648 120.570 -0.100 0.000 2.252 93 I HA -0.235 3.930 4.170 -0.009 0.000 0.245 93 I C 2.455 178.544 176.117 -0.046 0.000 1.102 93 I CA 1.103 62.359 61.300 -0.074 0.000 1.385 93 I CB -0.393 37.603 38.000 -0.005 0.000 1.064 93 I HN 0.220 nan 8.210 nan 0.000 0.414 94 E N 0.950 121.140 120.200 -0.016 0.000 2.153 94 E HA -0.184 4.160 4.350 -0.009 0.000 0.194 94 E C 2.313 178.905 176.600 -0.013 0.000 0.988 94 E CA 1.359 57.759 56.400 -0.000 0.000 0.811 94 E CB -0.164 29.547 29.700 0.019 0.000 0.746 94 E HN 0.510 nan 8.360 nan 0.000 0.466 95 A N 1.126 123.926 122.820 -0.033 0.000 1.898 95 A HA -0.112 4.203 4.320 -0.009 0.000 0.216 95 A C 2.301 179.862 177.584 -0.038 0.000 1.181 95 A CA 0.811 52.831 52.037 -0.029 0.000 0.620 95 A CB -0.546 18.427 19.000 -0.044 0.000 0.819 95 A HN 0.137 nan 8.150 nan 0.000 0.442 96 I N -0.236 120.258 120.570 -0.127 0.000 2.127 96 I HA -0.281 3.883 4.170 -0.009 0.000 0.241 96 I C 2.301 178.377 176.117 -0.068 0.000 1.075 96 I CA 2.044 63.205 61.300 -0.232 0.000 1.334 96 I CB -0.377 37.305 38.000 -0.530 0.000 1.040 96 I HN 0.381 nan 8.210 nan 0.000 0.405 97 D N 0.633 121.001 120.400 -0.053 0.000 2.178 97 D HA -0.165 4.469 4.640 -0.009 0.000 0.201 97 D C 2.117 178.424 176.300 0.011 0.000 0.980 97 D CA 1.338 55.332 54.000 -0.009 0.000 0.842 97 D CB 0.090 40.891 40.800 0.003 0.000 0.948 97 D HN 0.330 nan 8.370 nan 0.000 0.472 98 A N -0.728 122.109 122.820 0.028 0.000 1.930 98 A HA -0.147 4.168 4.320 -0.009 0.000 0.217 98 A C 2.121 179.747 177.584 0.070 0.000 1.175 98 A CA 1.429 53.491 52.037 0.041 0.000 0.627 98 A CB -1.077 17.950 19.000 0.044 0.000 0.815 98 A HN 0.536 nan 8.150 nan 0.000 0.443 99 Y N -0.117 120.171 120.300 -0.020 0.000 2.153 99 Y HA 0.097 4.641 4.550 -0.009 0.000 0.289 99 Y C 1.085 177.002 175.900 0.029 0.000 1.127 99 Y CA 1.703 59.806 58.100 0.005 0.000 1.131 99 Y CB 0.042 38.504 38.460 0.004 0.000 0.995 99 Y HN 0.232 nan 8.280 nan 0.000 0.505 100 R N 0.776 121.126 120.500 -0.251 0.000 2.510 100 R HA 0.314 4.649 4.340 -0.009 0.000 0.287 100 R C -3.109 173.153 176.300 -0.064 0.000 1.084 100 R CA -2.215 53.704 56.100 -0.301 0.000 0.934 100 R CB 1.620 31.661 30.300 -0.432 0.000 1.201 100 R HN -0.060 nan 8.270 nan 0.000 0.431 101 P HA -0.033 nan 4.420 nan 0.000 0.262 101 P C -0.393 176.928 177.300 0.034 0.000 1.182 101 P CA 0.251 63.350 63.100 -0.002 0.000 0.761 101 P CB 0.461 32.159 31.700 -0.005 0.000 0.795 102 L N 2.648 123.898 121.223 0.045 0.000 2.456 102 L HA 0.202 4.537 4.340 -0.009 0.000 0.272 102 L C 1.373 178.292 176.870 0.081 0.000 1.189 102 L CA 0.205 55.091 54.840 0.077 0.000 0.846 102 L CB 0.268 42.368 42.059 0.068 0.000 1.111 102 L HN 0.427 nan 8.230 nan 0.000 0.475 103 T N -1.014 113.604 114.554 0.106 0.000 2.943 103 T HA 0.378 4.722 4.350 -0.009 0.000 0.284 103 T C -1.967 172.786 174.700 0.089 0.000 1.015 103 T CA -1.968 60.190 62.100 0.097 0.000 1.042 103 T CB 1.642 70.585 68.868 0.126 0.000 1.055 103 T HN 0.325 nan 8.240 nan 0.000 0.500 104 P HA 0.035 nan 4.420 nan 0.000 0.228 104 P C 0.821 178.142 177.300 0.035 0.000 1.151 104 P CA 0.709 63.842 63.100 0.055 0.000 0.770 104 P CB 0.151 31.873 31.700 0.037 0.000 0.786 105 E N -1.287 118.912 120.200 -0.001 0.000 2.526 105 E HA 0.071 4.415 4.350 -0.009 0.000 0.208 105 E C -0.176 176.427 176.600 0.004 0.000 0.997 105 E CA 0.130 56.462 56.400 -0.114 0.000 0.961 105 E CB -0.013 29.376 29.700 -0.518 0.000 1.030 105 E HN 0.300 nan 8.360 nan 0.000 0.483 106 D N 1.830 122.301 120.400 0.120 0.000 2.425 106 D HA 0.099 4.733 4.640 -0.009 0.000 0.247 106 D C 0.740 177.143 176.300 0.171 0.000 1.147 106 D CA 0.197 54.314 54.000 0.195 0.000 0.879 106 D CB 0.811 41.776 40.800 0.275 0.000 1.179 106 D HN 0.170 nan 8.370 nan 0.000 0.456 107 I N -1.186 119.476 120.570 0.152 0.000 2.607 107 I HA 0.599 4.764 4.170 -0.009 0.000 0.305 107 I C -0.644 175.517 176.117 0.074 0.000 0.995 107 I CA -1.092 60.261 61.300 0.088 0.000 1.148 107 I CB 2.033 40.048 38.000 0.026 0.000 1.323 107 I HN 0.028 nan 8.210 nan 0.000 0.461 108 V N 6.275 126.143 119.914 -0.077 0.000 2.487 108 V HA 0.410 4.524 4.120 -0.009 0.000 0.298 108 V C -0.341 175.523 176.094 -0.385 0.000 1.028 108 V CA -0.498 61.700 62.300 -0.169 0.000 0.860 108 V CB 1.941 33.661 31.823 -0.171 0.000 0.991 108 V HN 0.621 nan 8.190 nan 0.000 0.427 109 V N 6.833 126.608 119.914 -0.231 0.000 2.299 109 V HA 0.273 4.387 4.120 -0.009 0.000 0.255 109 V C 0.758 176.717 176.094 -0.226 0.000 1.100 109 V CA 0.024 62.203 62.300 -0.201 0.000 0.938 109 V CB 0.720 32.553 31.823 0.016 0.000 1.139 109 V HN 1.018 nan 8.190 nan 0.000 0.490 110 T N 1.576 115.952 114.554 -0.295 0.000 2.897 110 T HA 0.572 4.917 4.350 -0.009 0.000 0.294 110 T C -0.555 174.145 174.700 -0.001 0.000 1.004 110 T CA -0.342 61.646 62.100 -0.187 0.000 1.106 110 T CB 1.275 70.040 68.868 -0.172 0.000 0.949 110 T HN 0.736 nan 8.240 nan 0.000 0.520 111 H N 0.623 119.614 119.070 -0.131 0.000 3.086 111 H HA 0.326 4.877 4.556 -0.010 0.000 0.353 111 H C -1.378 173.915 175.328 -0.058 0.000 1.134 111 H CA -0.657 55.369 56.048 -0.036 0.000 1.248 111 H CB 1.369 31.198 29.762 0.112 0.000 1.878 111 H HN 0.661 nan 8.280 nan 0.000 0.527 112 D N 2.372 122.437 120.400 -0.558 0.000 2.450 112 D HA -0.014 4.620 4.640 -0.009 0.000 0.247 112 D C 1.163 177.227 176.300 -0.394 0.000 1.162 112 D CA 0.854 54.602 54.000 -0.419 0.000 0.879 112 D CB 1.189 41.771 40.800 -0.364 0.000 1.163 112 D HN 0.671 nan 8.370 nan 0.000 0.472 113 S N 1.248 116.805 115.700 -0.238 0.000 2.387 113 S HA -0.214 4.251 4.470 -0.009 0.000 0.230 113 S C 1.687 176.169 174.600 -0.198 0.000 1.035 113 S CA 1.261 59.345 58.200 -0.193 0.000 1.014 113 S CB -0.478 62.584 63.200 -0.231 0.000 0.836 113 S HN 0.443 nan 8.310 nan 0.000 0.466 114 V N -1.453 118.331 119.914 -0.217 0.000 3.563 114 V HA 0.421 4.535 4.120 -0.009 0.000 0.299 114 V C 0.599 176.592 176.094 -0.167 0.000 1.290 114 V CA -0.354 61.833 62.300 -0.189 0.000 1.201 114 V CB -1.227 30.496 31.823 -0.166 0.000 1.045 114 V HN 0.322 nan 8.190 nan 0.000 0.425 115 R N 1.969 122.356 120.500 -0.189 0.000 2.790 115 R HA 0.370 4.704 4.340 -0.009 0.000 0.274 115 R C -1.939 174.358 176.300 -0.004 0.000 1.334 115 R CA -1.433 54.612 56.100 -0.092 0.000 1.543 115 R CB 1.083 31.306 30.300 -0.129 0.000 1.154 115 R HN 0.356 nan 8.270 nan 0.000 0.601 116 P HA -0.044 nan 4.420 nan 0.000 0.245 116 P C 0.159 177.222 177.300 -0.395 0.000 1.206 116 P CA 0.640 63.531 63.100 -0.347 0.000 0.781 116 P CB 0.244 31.586 31.700 -0.596 0.000 0.994 117 F N -0.103 119.859 119.950 0.020 0.000 2.664 117 F HA 0.268 4.791 4.527 -0.006 0.000 0.301 117 F C 1.435 177.223 175.800 -0.019 0.000 1.126 117 F CA -1.224 56.771 58.000 -0.009 0.000 1.373 117 F CB -0.848 38.141 39.000 -0.019 0.000 1.042 117 F HN -0.135 nan 8.300 nan 0.000 0.535 118 I N 1.792 122.414 120.570 0.087 0.000 2.775 118 I HA -0.003 4.161 4.170 -0.009 0.000 0.290 118 I C 0.756 176.795 176.117 -0.130 0.000 1.203 118 I CA 0.236 61.494 61.300 -0.069 0.000 1.433 118 I CB 0.554 38.367 38.000 -0.311 0.000 1.354 118 I HN 0.251 nan 8.210 nan 0.000 0.579 119 T N 4.783 119.250 114.554 -0.146 0.000 2.952 119 T HA 0.259 4.603 4.350 -0.009 0.000 0.286 119 T C 1.122 175.696 174.700 -0.210 0.000 1.024 119 T CA -0.872 61.146 62.100 -0.136 0.000 1.029 119 T CB 1.686 70.506 68.868 -0.081 0.000 1.094 119 T HN 0.716 nan 8.240 nan 0.000 0.515 120 L N 0.364 121.481 121.223 -0.176 0.000 2.012 120 L HA -0.116 4.219 4.340 -0.009 0.000 0.210 120 L C 3.138 179.915 176.870 -0.154 0.000 1.073 120 L CA 1.394 56.124 54.840 -0.183 0.000 0.748 120 L CB -0.363 41.619 42.059 -0.127 0.000 0.891 120 L HN 0.775 nan 8.230 nan 0.000 0.431 121 R N 0.018 120.450 120.500 -0.114 0.000 2.112 121 R HA -0.247 4.088 4.340 -0.009 0.000 0.242 121 R C 2.162 178.398 176.300 -0.107 0.000 1.137 121 R CA 2.233 58.278 56.100 -0.092 0.000 0.944 121 R CB -0.540 29.719 30.300 -0.069 0.000 0.857 121 R HN 0.416 nan 8.270 nan 0.000 0.435 122 M N -0.242 119.280 119.600 -0.129 0.000 2.108 122 M HA -0.187 4.287 4.480 -0.009 0.000 0.261 122 M C 2.333 178.538 176.300 -0.159 0.000 1.066 122 M CA 1.603 56.821 55.300 -0.136 0.000 1.107 122 M CB -0.284 32.226 32.600 -0.150 0.000 1.356 122 M HN 0.123 nan 8.290 nan 0.000 0.406 123 I N -0.261 120.175 120.570 -0.224 0.000 2.202 123 I HA -0.303 3.862 4.170 -0.009 0.000 0.242 123 I C 2.475 178.517 176.117 -0.125 0.000 1.091 123 I CA 1.427 62.594 61.300 -0.221 0.000 1.368 123 I CB -0.510 37.274 38.000 -0.360 0.000 1.058 123 I HN 0.363 nan 8.210 nan 0.000 0.410 124 Q N 0.584 120.315 119.800 -0.116 0.000 2.061 124 Q HA -0.250 4.085 4.340 -0.009 0.000 0.204 124 Q C 1.850 177.815 176.000 -0.058 0.000 0.984 124 Q CA 1.871 57.629 55.803 -0.075 0.000 0.846 124 Q CB -0.138 28.559 28.738 -0.069 0.000 0.902 124 Q HN 0.448 nan 8.270 nan 0.000 0.421 125 D N 0.070 120.431 120.400 -0.065 0.000 2.144 125 D HA -0.120 4.515 4.640 -0.009 0.000 0.199 125 D C 1.421 177.691 176.300 -0.050 0.000 0.984 125 D CA 0.989 54.957 54.000 -0.053 0.000 0.834 125 D CB -0.304 40.460 40.800 -0.061 0.000 0.955 125 D HN 0.188 nan 8.370 nan 0.000 0.465 126 N N -0.130 118.533 118.700 -0.062 0.000 2.120 126 N HA -0.047 4.687 4.740 -0.009 0.000 0.188 126 N C 1.844 177.328 175.510 -0.043 0.000 1.024 126 N CA 0.648 53.663 53.050 -0.059 0.000 0.852 126 N CB -0.021 38.427 38.487 -0.065 0.000 1.003 126 N HN 0.187 nan 8.380 nan 0.000 0.424 127 I N 0.602 121.150 120.570 -0.036 0.000 2.202 127 I HA -0.265 3.900 4.170 -0.009 0.000 0.242 127 I C 2.152 178.268 176.117 -0.002 0.000 1.091 127 I CA 1.077 62.366 61.300 -0.020 0.000 1.368 127 I CB -0.291 37.698 38.000 -0.018 0.000 1.058 127 I HN 0.204 nan 8.210 nan 0.000 0.410 128 Q N 0.593 120.391 119.800 -0.004 0.000 2.061 128 Q HA -0.202 4.132 4.340 -0.009 0.000 0.204 128 Q C 2.369 178.391 176.000 0.038 0.000 0.984 128 Q CA 1.539 57.349 55.803 0.011 0.000 0.846 128 Q CB -0.195 28.544 28.738 0.003 0.000 0.902 128 Q HN 0.504 nan 8.270 nan 0.000 0.421 129 L N -0.039 121.206 121.223 0.037 0.000 2.201 129 L HA -0.099 4.235 4.340 -0.009 0.000 0.212 129 L C 2.357 179.317 176.870 0.151 0.000 1.105 129 L CA 0.575 55.473 54.840 0.098 0.000 0.775 129 L CB -0.418 41.639 42.059 -0.004 0.000 0.913 129 L HN 0.203 nan 8.230 nan 0.000 0.440 130 A N -0.714 122.142 122.820 0.061 0.000 2.070 130 A HA -0.183 4.131 4.320 -0.009 0.000 0.220 130 A C 2.218 179.838 177.584 0.059 0.000 1.159 130 A CA 1.027 53.095 52.037 0.052 0.000 0.656 130 A CB -0.201 18.801 19.000 0.003 0.000 0.800 130 A HN 0.366 nan 8.150 nan 0.000 0.453 131 Q N 0.393 120.223 119.800 0.050 0.000 1.993 131 Q HA -0.105 4.229 4.340 -0.009 0.000 0.202 131 Q C 0.802 176.793 176.000 -0.014 0.000 0.984 131 Q CA 1.327 57.143 55.803 0.022 0.000 0.837 131 Q CB -0.520 28.232 28.738 0.024 0.000 0.902 131 Q HN 0.612 nan 8.270 nan 0.000 0.423 132 N N 0.354 119.023 118.700 -0.052 0.000 2.276 132 N HA 0.036 4.770 4.740 -0.009 0.000 0.212 132 N C -0.404 174.797 175.510 -0.516 0.000 1.127 132 N CA 0.209 53.115 53.050 -0.241 0.000 0.834 132 N CB 0.400 38.718 38.487 -0.282 0.000 1.014 132 N HN 0.288 nan 8.380 nan 0.000 0.491 133 H N -1.162 117.909 119.070 0.002 0.000 2.985 133 H HA 0.199 4.750 4.556 -0.009 0.000 0.360 133 H C 0.237 175.574 175.328 0.015 0.000 1.221 133 H CA -0.588 55.462 56.048 0.005 0.000 1.121 133 H CB 1.807 31.561 29.762 -0.013 0.000 1.854 133 H HN -0.114 nan 8.280 nan 0.000 0.551 134 D N 0.358 120.858 120.400 0.167 0.000 2.117 134 D HA 0.089 4.724 4.640 -0.009 0.000 0.198 134 D C 0.630 176.893 176.300 -0.062 0.000 0.982 134 D CA 1.102 55.191 54.000 0.149 0.000 0.828 134 D CB 0.572 41.537 40.800 0.275 0.000 0.967 134 D HN 0.525 nan 8.370 nan 0.000 0.464 135 A N -0.535 122.202 122.820 -0.138 0.000 2.588 135 A HA 0.594 4.908 4.320 -0.009 0.000 0.290 135 A C -1.505 176.007 177.584 -0.119 0.000 1.136 135 A CA -0.553 51.320 52.037 -0.274 0.000 0.681 135 A CB 1.754 20.299 19.000 -0.758 0.000 1.282 135 A HN -0.109 nan 8.150 nan 0.000 0.421 136 V N 1.137 120.994 119.914 -0.095 0.000 2.686 136 V HA 0.530 4.644 4.120 -0.009 0.000 0.306 136 V C -1.525 174.534 176.094 -0.058 0.000 1.065 136 V CA -0.505 61.738 62.300 -0.095 0.000 0.894 136 V CB 1.928 33.699 31.823 -0.087 0.000 1.004 136 V HN 0.878 nan 8.190 nan 0.000 0.424 137 D N 2.265 122.624 120.400 -0.069 0.000 2.408 137 D HA 0.441 5.076 4.640 -0.009 0.000 0.243 137 D C -0.243 176.023 176.300 -0.057 0.000 1.075 137 D CA -0.093 53.886 54.000 -0.035 0.000 0.832 137 D CB 1.927 42.710 40.800 -0.028 0.000 1.162 137 D HN 0.538 nan 8.370 nan 0.000 0.515 138 T N 2.252 116.789 114.554 -0.028 0.000 2.794 138 T HA 0.487 4.832 4.350 -0.009 0.000 0.296 138 T C -0.163 174.519 174.700 -0.029 0.000 0.949 138 T CA -0.336 61.742 62.100 -0.037 0.000 1.101 138 T CB 1.108 69.969 68.868 -0.011 0.000 0.905 138 T HN 0.151 nan 8.240 nan 0.000 0.516 139 V N 3.365 123.247 119.914 -0.053 0.000 3.087 139 V HA 0.702 4.816 4.120 -0.009 0.000 0.306 139 V C -0.883 175.196 176.094 -0.025 0.000 1.187 139 V CA -0.801 61.484 62.300 -0.025 0.000 0.999 139 V CB 2.567 34.350 31.823 -0.067 0.000 1.049 139 V HN 0.826 nan 8.190 nan 0.000 0.431 140 V N 0.464 120.387 119.914 0.016 0.000 2.914 140 V HA 0.681 4.796 4.120 -0.009 0.000 0.314 140 V C -0.267 175.923 176.094 0.160 0.000 1.084 140 V CA -0.920 61.337 62.300 -0.071 0.000 0.963 140 V CB 1.885 33.391 31.823 -0.529 0.000 1.025 140 V HN 0.888 nan 8.190 nan 0.000 0.432 141 E N 2.105 122.402 120.200 0.161 0.000 2.465 141 E HA 0.348 4.692 4.350 -0.009 0.000 0.260 141 E C 0.506 177.151 176.600 0.075 0.000 0.980 141 E CA 0.334 56.750 56.400 0.026 0.000 0.927 141 E CB 0.897 30.629 29.700 0.052 0.000 0.934 141 E HN 1.083 nan 8.360 nan 0.000 0.459 142 A N 3.013 125.789 122.820 -0.073 0.000 2.524 142 A HA 0.048 4.363 4.320 -0.009 0.000 0.250 142 A C 1.227 178.822 177.584 0.017 0.000 1.078 142 A CA -0.165 51.873 52.037 0.001 0.000 0.761 142 A CB 0.159 19.129 19.000 -0.050 0.000 1.012 142 A HN 0.600 nan 8.150 nan 0.000 0.500 143 V N -0.171 119.773 119.914 0.050 0.000 2.725 143 V HA 0.084 4.199 4.120 -0.009 0.000 0.247 143 V C 0.367 176.446 176.094 -0.026 0.000 1.058 143 V CA 0.774 63.068 62.300 -0.010 0.000 1.080 143 V CB -0.610 31.178 31.823 -0.057 0.000 0.713 143 V HN 0.661 nan 8.190 nan 0.000 0.465 144 D N 1.703 122.097 120.400 -0.010 0.000 2.225 144 D HA 0.312 4.946 4.640 -0.009 0.000 0.249 144 D C -0.063 176.226 176.300 -0.019 0.000 1.052 144 D CA 0.111 54.102 54.000 -0.015 0.000 0.909 144 D CB 1.636 42.434 40.800 -0.004 0.000 1.186 144 D HN 0.209 nan 8.370 nan 0.000 0.431 145 T N 2.152 116.693 114.554 -0.021 0.000 2.853 145 T HA 0.131 4.476 4.350 -0.009 0.000 0.298 145 T C 0.547 175.240 174.700 -0.011 0.000 0.978 145 T CA -0.256 61.832 62.100 -0.020 0.000 1.152 145 T CB 0.289 69.146 68.868 -0.019 0.000 0.914 145 T HN 0.122 nan 8.240 nan 0.000 0.539 146 I N 4.144 124.708 120.570 -0.010 0.000 2.385 146 I HA 0.367 4.531 4.170 -0.009 0.000 0.294 146 I C 0.132 176.250 176.117 0.001 0.000 0.988 146 I CA -0.740 60.559 61.300 -0.001 0.000 1.265 146 I CB 1.383 39.385 38.000 0.004 0.000 1.388 146 I HN 0.303 nan 8.210 nan 0.000 0.480 147 V N 5.937 125.853 119.914 0.002 0.000 2.495 147 V HA 0.356 4.470 4.120 -0.009 0.000 0.298 147 V C 0.089 176.183 176.094 0.001 0.000 1.031 147 V CA -0.782 61.520 62.300 0.004 0.000 0.871 147 V CB 2.153 33.979 31.823 0.005 0.000 0.988 147 V HN 0.722 nan 8.190 nan 0.000 0.432 148 E N 2.782 122.983 120.200 0.001 0.000 2.166 148 E HA 0.571 4.915 4.350 -0.009 0.000 0.275 148 E C -1.057 175.526 176.600 -0.028 0.000 0.941 148 E CA -0.226 56.169 56.400 -0.009 0.000 0.784 148 E CB 1.626 31.326 29.700 -0.001 0.000 1.115 148 E HN 0.632 nan 8.360 nan 0.000 0.399 149 S N 2.740 118.407 115.700 -0.055 0.000 2.779 149 S HA 0.131 4.596 4.470 -0.009 0.000 0.293 149 S C 0.577 175.103 174.600 -0.124 0.000 1.150 149 S CA -0.274 57.857 58.200 -0.115 0.000 1.057 149 S CB 1.043 64.165 63.200 -0.130 0.000 1.021 149 S HN 0.647 nan 8.310 nan 0.000 0.485 150 T N 1.864 116.332 114.554 -0.142 0.000 3.072 150 T HA -0.034 4.310 4.350 -0.009 0.000 0.266 150 T C 0.970 175.582 174.700 -0.146 0.000 1.127 150 T CA 1.343 63.374 62.100 -0.114 0.000 1.107 150 T CB -0.558 68.260 68.868 -0.083 0.000 0.910 150 T HN 0.709 nan 8.240 nan 0.000 0.513 151 N N -0.128 118.428 118.700 -0.239 0.000 2.210 151 N HA 0.333 5.068 4.740 -0.009 0.000 0.203 151 N C 1.531 176.929 175.510 -0.187 0.000 1.175 151 N CA 0.342 53.248 53.050 -0.241 0.000 0.894 151 N CB -0.106 38.145 38.487 -0.393 0.000 1.041 151 N HN 0.391 nan 8.380 nan 0.000 0.506 152 G N -0.231 108.465 108.800 -0.172 0.000 2.162 152 G HA2 -0.358 3.596 3.960 -0.009 0.000 0.260 152 G HA3 -0.358 3.596 3.960 -0.009 0.000 0.260 152 G C 0.734 175.585 174.900 -0.081 0.000 0.976 152 G CA 0.875 45.914 45.100 -0.102 0.000 0.655 152 G HN 0.480 nan 8.290 nan 0.000 0.533 153 Q N -1.637 118.087 119.800 -0.127 0.000 2.586 153 Q HA 0.439 4.773 4.340 -0.009 0.000 0.243 153 Q C 0.669 176.719 176.000 0.084 0.000 0.846 153 Q CA 0.716 56.513 55.803 -0.011 0.000 0.959 153 Q CB 0.717 29.486 28.738 0.052 0.000 1.227 153 Q HN 0.845 nan 8.270 nan 0.000 0.611 154 F N -1.187 118.765 119.950 0.002 0.000 2.603 154 F HA 0.587 5.108 4.527 -0.010 0.000 0.317 154 F C -0.714 175.088 175.800 0.003 0.000 1.066 154 F CA -1.663 56.339 58.000 0.002 0.000 0.941 154 F CB 0.743 39.744 39.000 0.002 0.000 1.291 154 F HN -0.262 nan 8.300 nan 0.000 0.472 155 I N 2.149 122.851 120.570 0.220 0.000 2.533 155 I HA 0.093 4.258 4.170 -0.009 0.000 0.284 155 I C 1.001 177.224 176.117 0.176 0.000 1.109 155 I CA 0.202 61.571 61.300 0.114 0.000 1.412 155 I CB 1.465 39.523 38.000 0.097 0.000 1.396 155 I HN 0.954 nan 8.210 nan 0.000 0.543 156 T N -0.005 114.582 114.554 0.055 0.000 3.037 156 T HA 0.142 4.487 4.350 -0.009 0.000 0.252 156 T C 0.169 174.907 174.700 0.065 0.000 1.073 156 T CA -0.017 62.131 62.100 0.079 0.000 1.091 156 T CB 0.191 69.056 68.868 -0.005 0.000 0.935 156 T HN 0.595 nan 8.240 nan 0.000 0.488 157 D N -0.483 119.942 120.400 0.043 0.000 2.706 157 D HA 0.376 5.011 4.640 -0.009 0.000 0.227 157 D C -1.847 174.469 176.300 0.027 0.000 1.233 157 D CA -0.621 53.400 54.000 0.036 0.000 0.768 157 D CB 1.430 42.248 40.800 0.030 0.000 1.490 157 D HN 0.198 nan 8.370 nan 0.000 0.458 158 I N 3.612 124.196 120.570 0.023 0.000 2.428 158 I HA 0.314 4.478 4.170 -0.009 0.000 0.279 158 I C -2.003 174.119 176.117 0.010 0.000 1.040 158 I CA -1.703 59.605 61.300 0.013 0.000 1.171 158 I CB 1.378 39.383 38.000 0.009 0.000 1.312 158 I HN 0.127 nan 8.210 nan 0.000 0.470 159 P HA 0.017 nan 4.420 nan 0.000 0.270 159 P C -0.292 177.004 177.300 -0.008 0.000 1.223 159 P CA -0.376 62.736 63.100 0.019 0.000 0.785 159 P CB 0.476 32.196 31.700 0.033 0.000 0.923 160 N N 1.685 120.372 118.700 -0.022 0.000 2.427 160 N HA -0.036 4.698 4.740 -0.009 0.000 0.269 160 N C 1.216 176.648 175.510 -0.130 0.000 1.235 160 N CA 0.237 53.223 53.050 -0.107 0.000 0.934 160 N CB 0.009 38.367 38.487 -0.216 0.000 1.121 160 N HN 0.313 nan 8.380 nan 0.000 0.480 161 R N 3.433 123.863 120.500 -0.116 0.000 2.159 161 R HA -0.143 4.191 4.340 -0.009 0.000 0.237 161 R C 1.436 177.630 176.300 -0.177 0.000 1.131 161 R CA 1.586 57.617 56.100 -0.116 0.000 0.982 161 R CB -0.090 30.156 30.300 -0.090 0.000 0.868 161 R HN 0.666 nan 8.270 nan 0.000 0.453 162 A N -0.581 122.101 122.820 -0.230 0.000 2.121 162 A HA -0.134 4.180 4.320 -0.009 0.000 0.218 162 A C 1.057 178.530 177.584 -0.186 0.000 1.154 162 A CA 1.189 53.082 52.037 -0.240 0.000 0.679 162 A CB -0.450 18.397 19.000 -0.254 0.000 0.795 162 A HN 0.575 nan 8.150 nan 0.000 0.458 163 H N -1.720 117.290 119.070 -0.101 0.000 2.586 163 H HA 0.421 4.972 4.556 -0.009 0.000 0.273 163 H C -0.351 174.938 175.328 -0.066 0.000 0.997 163 H CA -0.541 55.492 56.048 -0.025 0.000 1.177 163 H CB 0.299 30.086 29.762 0.042 0.000 1.471 163 H HN 0.279 nan 8.280 nan 0.000 0.538 164 L N 1.003 122.122 121.223 -0.174 0.000 2.325 164 L HA 0.389 4.724 4.340 -0.009 0.000 0.278 164 L C -1.142 175.469 176.870 -0.432 0.000 1.023 164 L CA -0.909 53.853 54.840 -0.130 0.000 0.811 164 L CB 1.333 43.362 42.059 -0.050 0.000 1.249 164 L HN 0.124 nan 8.230 nan 0.000 0.431 165 Y N 0.129 120.458 120.300 0.049 0.000 2.492 165 Y HA 0.329 4.874 4.550 -0.009 0.000 0.346 165 Y C -0.462 175.457 175.900 0.033 0.000 0.997 165 Y CA -0.851 57.271 58.100 0.037 0.000 1.025 165 Y CB 2.016 40.489 38.460 0.022 0.000 1.263 165 Y HN 0.449 nan 8.280 nan 0.000 0.454 166 Q N 1.585 121.484 119.800 0.165 0.000 2.294 166 Q HA 0.406 4.741 4.340 -0.009 0.000 0.257 166 Q C 0.335 176.393 176.000 0.097 0.000 0.955 166 Q CA -0.605 55.264 55.803 0.110 0.000 0.936 166 Q CB 1.237 30.032 28.738 0.095 0.000 1.188 166 Q HN 0.894 nan 8.270 nan 0.000 0.420 167 G N 2.753 111.601 108.800 0.080 0.000 2.365 167 G HA2 0.118 4.073 3.960 -0.009 0.000 0.249 167 G HA3 0.118 4.073 3.960 -0.009 0.000 0.249 167 G C -0.356 174.570 174.900 0.044 0.000 1.288 167 G CA -0.120 45.016 45.100 0.059 0.000 0.887 167 G HN 0.552 nan 8.290 nan 0.000 0.524 168 Q N -0.413 119.408 119.800 0.036 0.000 3.226 168 Q HA 0.675 5.009 4.340 -0.009 0.000 0.276 168 Q C -0.006 176.026 176.000 0.052 0.000 1.029 168 Q CA -0.856 54.970 55.803 0.038 0.000 0.854 168 Q CB 1.840 30.598 28.738 0.034 0.000 1.567 168 Q HN 0.663 nan 8.270 nan 0.000 0.481 169 T N -1.967 112.640 114.554 0.087 0.000 2.916 169 T HA 0.597 4.941 4.350 -0.009 0.000 0.292 169 T C -2.804 172.085 174.700 0.314 0.000 1.055 169 T CA -2.312 59.887 62.100 0.164 0.000 1.009 169 T CB 1.633 70.569 68.868 0.113 0.000 1.118 169 T HN 0.123 nan 8.240 nan 0.000 0.497 170 P HA 0.268 nan 4.420 nan 0.000 0.272 170 P C -0.887 176.453 177.300 0.066 0.000 1.223 170 P CA -0.322 62.886 63.100 0.180 0.000 0.784 170 P CB 0.285 32.027 31.700 0.070 0.000 0.923 171 Q N 0.837 120.657 119.800 0.033 0.000 2.333 171 Q HA 0.448 4.783 4.340 -0.009 0.000 0.268 171 Q C -0.794 175.091 176.000 -0.191 0.000 1.007 171 Q CA -0.388 55.431 55.803 0.028 0.000 0.810 171 Q CB 1.631 30.473 28.738 0.175 0.000 1.264 171 Q HN 0.355 nan 8.270 nan 0.000 0.452 172 T N 3.348 117.768 114.554 -0.223 0.000 2.841 172 T HA 0.797 5.142 4.350 -0.009 0.000 0.283 172 T C -0.874 173.606 174.700 -0.366 0.000 1.000 172 T CA -0.459 61.368 62.100 -0.456 0.000 0.977 172 T CB 0.548 69.286 68.868 -0.217 0.000 0.979 172 T HN 0.472 nan 8.240 nan 0.000 0.446 173 F N -1.227 118.664 119.950 -0.098 0.000 2.807 173 F HA 0.609 5.130 4.527 -0.009 0.000 0.316 173 F C -0.739 175.074 175.800 0.022 0.000 1.162 173 F CA -1.779 56.152 58.000 -0.116 0.000 0.910 173 F CB 0.842 39.678 39.000 -0.274 0.000 1.314 173 F HN 0.242 nan 8.300 nan 0.000 0.454 174 R N 0.147 120.859 120.500 0.353 0.000 2.491 174 R HA 0.340 4.674 4.340 -0.009 0.000 0.283 174 R C 0.220 176.773 176.300 0.420 0.000 1.072 174 R CA -0.185 56.087 56.100 0.288 0.000 1.048 174 R CB 0.730 31.155 30.300 0.209 0.000 0.983 174 R HN 0.879 nan 8.270 nan 0.000 0.450 175 C N 2.179 121.661 119.300 0.303 0.000 2.413 175 C HA -0.143 4.312 4.460 -0.009 0.000 0.277 175 C C 2.539 177.706 174.990 0.296 0.000 1.228 175 C CA 0.720 59.917 59.018 0.298 0.000 1.731 175 C CB -0.537 27.301 27.740 0.164 0.000 2.042 175 C HN 0.857 nan 8.230 nan 0.000 0.468 176 K N 0.729 121.257 120.400 0.214 0.000 2.063 176 K HA -0.204 4.110 4.320 -0.009 0.000 0.208 176 K C 1.493 178.197 176.600 0.174 0.000 1.048 176 K CA 2.090 58.477 56.287 0.166 0.000 0.928 176 K CB -0.261 32.309 32.500 0.116 0.000 0.713 176 K HN 0.418 nan 8.250 nan 0.000 0.442 177 D N 0.052 120.589 120.400 0.228 0.000 2.104 177 D HA -0.183 4.451 4.640 -0.009 0.000 0.194 177 D C 1.586 177.971 176.300 0.142 0.000 0.994 177 D CA 1.007 55.135 54.000 0.213 0.000 0.830 177 D CB -0.369 40.659 40.800 0.380 0.000 0.959 177 D HN 0.222 nan 8.370 nan 0.000 0.452 178 F N 0.968 121.012 119.950 0.156 0.000 2.095 178 F HA -0.228 4.293 4.527 -0.009 0.000 0.298 178 F C 2.206 177.990 175.800 -0.027 0.000 1.104 178 F CA 1.337 59.313 58.000 -0.039 0.000 1.232 178 F CB -0.082 38.871 39.000 -0.078 0.000 0.987 178 F HN -0.165 nan 8.300 nan 0.000 0.475 179 M N 0.039 119.773 119.600 0.224 0.000 2.159 179 M HA -0.196 4.278 4.480 -0.009 0.000 0.263 179 M C 1.708 178.009 176.300 0.002 0.000 1.063 179 M CA 1.456 56.847 55.300 0.151 0.000 1.110 179 M CB -1.276 31.438 32.600 0.190 0.000 1.374 179 M HN 0.152 nan 8.290 nan 0.000 0.411 180 D N 0.506 120.885 120.400 -0.034 0.000 2.117 180 D HA -0.031 4.604 4.640 -0.009 0.000 0.198 180 D C 2.298 178.500 176.300 -0.164 0.000 0.982 180 D CA 0.991 54.946 54.000 -0.075 0.000 0.828 180 D CB -0.160 40.610 40.800 -0.051 0.000 0.967 180 D HN 0.293 nan 8.370 nan 0.000 0.464 181 L N -0.495 120.559 121.223 -0.282 0.000 2.044 181 L HA -0.170 4.164 4.340 -0.009 0.000 0.205 181 L C 2.414 179.079 176.870 -0.342 0.000 1.075 181 L CA 0.880 55.495 54.840 -0.374 0.000 0.747 181 L CB -0.463 41.220 42.059 -0.627 0.000 0.903 181 L HN 0.061 nan 8.230 nan 0.000 0.435 182 Y N 1.081 121.031 120.300 -0.585 0.000 2.181 182 Y HA -0.186 4.359 4.550 -0.009 0.000 0.288 182 Y C 2.326 178.061 175.900 -0.276 0.000 1.146 182 Y CA 1.525 59.309 58.100 -0.526 0.000 1.164 182 Y CB -0.629 37.361 38.460 -0.784 0.000 0.982 182 Y HN 0.082 nan 8.280 nan 0.000 0.515 183 G N -1.455 107.236 108.800 -0.182 0.000 2.470 183 G HA2 -0.240 3.714 3.960 -0.009 0.000 0.220 183 G HA3 -0.240 3.714 3.960 -0.009 0.000 0.220 183 G C 1.668 176.451 174.900 -0.194 0.000 1.121 183 G CA 1.050 46.048 45.100 -0.170 0.000 0.766 183 G HN 0.509 nan 8.290 nan 0.000 0.553 184 S N -0.453 115.127 115.700 -0.201 0.000 2.593 184 S HA 0.334 4.798 4.470 -0.009 0.000 0.217 184 S C 0.785 175.271 174.600 -0.189 0.000 0.966 184 S CA -0.462 57.636 58.200 -0.170 0.000 0.914 184 S CB -0.181 62.927 63.200 -0.152 0.000 0.776 184 S HN 0.165 nan 8.310 nan 0.000 0.523 185 L N 2.895 123.962 121.223 -0.260 0.000 2.334 185 L HA 0.466 4.800 4.340 -0.009 0.000 0.277 185 L C 0.759 177.496 176.870 -0.221 0.000 1.075 185 L CA -0.729 53.965 54.840 -0.244 0.000 0.804 185 L CB 1.339 43.219 42.059 -0.298 0.000 1.174 185 L HN 0.254 nan 8.230 nan 0.000 0.438 186 S N -0.138 115.469 115.700 -0.156 0.000 2.614 186 S HA 0.095 4.559 4.470 -0.009 0.000 0.265 186 S C 0.673 175.197 174.600 -0.127 0.000 1.303 186 S CA -0.749 57.376 58.200 -0.125 0.000 1.000 186 S CB 1.054 64.202 63.200 -0.087 0.000 0.935 186 S HN 0.631 nan 8.310 nan 0.000 0.551 187 D N 1.124 121.465 120.400 -0.099 0.000 2.190 187 D HA -0.135 4.499 4.640 -0.009 0.000 0.200 187 D C 1.563 177.830 176.300 -0.055 0.000 0.992 187 D CA 1.698 55.653 54.000 -0.076 0.000 0.854 187 D CB -0.120 40.650 40.800 -0.050 0.000 0.936 187 D HN 0.713 nan 8.370 nan 0.000 0.462 188 E N 0.632 120.801 120.200 -0.052 0.000 2.112 188 E HA -0.059 4.286 4.350 -0.009 0.000 0.190 188 E C 2.000 178.577 176.600 -0.038 0.000 0.979 188 E CA 0.452 56.830 56.400 -0.036 0.000 0.814 188 E CB -0.022 29.659 29.700 -0.032 0.000 0.762 188 E HN 0.331 nan 8.360 nan 0.000 0.460 189 E N 0.813 120.978 120.200 -0.058 0.000 2.051 189 E HA -0.181 4.164 4.350 -0.009 0.000 0.192 189 E C 1.809 178.380 176.600 -0.048 0.000 0.991 189 E CA 1.108 57.472 56.400 -0.060 0.000 0.799 189 E CB -0.018 29.628 29.700 -0.089 0.000 0.748 189 E HN 0.093 nan 8.360 nan 0.000 0.449 190 K N 0.555 120.914 120.400 -0.069 0.000 2.152 190 K HA -0.161 4.153 4.320 -0.009 0.000 0.206 190 K C 2.023 178.641 176.600 0.030 0.000 1.048 190 K CA 0.926 57.199 56.287 -0.024 0.000 0.933 190 K CB 0.071 32.526 32.500 -0.075 0.000 0.721 190 K HN 0.058 nan 8.250 nan 0.000 0.447 191 E N 0.352 120.558 120.200 0.009 0.000 2.152 191 E HA -0.127 4.217 4.350 -0.009 0.000 0.192 191 E C 1.900 178.513 176.600 0.022 0.000 0.983 191 E CA 1.012 57.423 56.400 0.020 0.000 0.818 191 E CB 0.077 29.782 29.700 0.008 0.000 0.758 191 E HN 0.248 nan 8.360 nan 0.000 0.467 192 I N 0.262 120.839 120.570 0.012 0.000 2.494 192 I HA -0.094 4.070 4.170 -0.009 0.000 0.250 192 I C 1.078 177.209 176.117 0.023 0.000 1.112 192 I CA 0.395 61.703 61.300 0.013 0.000 1.438 192 I CB 0.128 38.129 38.000 0.001 0.000 1.111 192 I HN -0.097 nan 8.210 nan 0.000 0.431 193 L N 1.827 123.064 121.223 0.024 0.000 2.395 193 L HA 0.093 4.428 4.340 -0.009 0.000 0.268 193 L C 1.323 178.239 176.870 0.075 0.000 1.223 193 L CA -0.076 54.788 54.840 0.040 0.000 1.093 193 L CB -0.651 41.419 42.059 0.018 0.000 1.349 193 L HN 0.314 nan 8.230 nan 0.000 0.427 194 T N -3.136 111.461 114.554 0.072 0.000 3.043 194 T HA 0.005 4.350 4.350 -0.009 0.000 0.263 194 T C 0.388 175.146 174.700 0.097 0.000 1.094 194 T CA 0.151 62.299 62.100 0.080 0.000 1.127 194 T CB -0.200 68.703 68.868 0.057 0.000 0.905 194 T HN 0.614 nan 8.240 nan 0.000 0.490 195 D N -0.498 119.966 120.400 0.106 0.000 2.477 195 D HA 0.697 5.331 4.640 -0.009 0.000 0.234 195 D C 1.301 177.708 176.300 0.178 0.000 1.048 195 D CA -0.517 53.562 54.000 0.131 0.000 0.959 195 D CB 1.331 42.195 40.800 0.107 0.000 1.408 195 D HN -0.039 nan 8.370 nan 0.000 0.496 196 A N 0.400 123.363 122.820 0.238 0.000 1.883 196 A HA -0.145 4.169 4.320 -0.009 0.000 0.217 196 A C 2.078 179.847 177.584 0.310 0.000 1.186 196 A CA 1.553 53.775 52.037 0.308 0.000 0.624 196 A CB -1.217 17.981 19.000 0.331 0.000 0.822 196 A HN 0.752 nan 8.150 nan 0.000 0.444 197 C N -0.658 118.786 119.300 0.241 0.000 2.422 197 C HA -0.056 4.399 4.460 -0.009 0.000 0.279 197 C C 2.665 177.772 174.990 0.194 0.000 1.305 197 C CA 1.128 60.269 59.018 0.206 0.000 1.757 197 C CB -1.091 26.721 27.740 0.121 0.000 1.962 197 C HN 0.607 nan 8.230 nan 0.000 0.499 198 K N 0.894 121.381 120.400 0.145 0.000 2.063 198 K HA -0.133 4.182 4.320 -0.009 0.000 0.208 198 K C 1.689 178.338 176.600 0.082 0.000 1.048 198 K CA 1.412 57.760 56.287 0.100 0.000 0.928 198 K CB -0.273 32.274 32.500 0.079 0.000 0.713 198 K HN 0.524 nan 8.250 nan 0.000 0.442 199 I N 0.135 120.753 120.570 0.081 0.000 2.142 199 I HA -0.278 3.886 4.170 -0.009 0.000 0.240 199 I C 2.063 178.129 176.117 -0.084 0.000 1.078 199 I CA 1.404 62.681 61.300 -0.039 0.000 1.343 199 I CB -0.416 37.502 38.000 -0.137 0.000 1.046 199 I HN 0.004 nan 8.210 nan 0.000 0.405 200 F N 0.621 120.538 119.950 -0.054 0.000 2.069 200 F HA -0.234 4.287 4.527 -0.009 0.000 0.298 200 F C 2.540 178.332 175.800 -0.013 0.000 1.113 200 F CA 1.695 59.673 58.000 -0.035 0.000 1.214 200 F CB -0.990 38.003 39.000 -0.012 0.000 0.978 200 F HN -0.196 nan 8.300 nan 0.000 0.474 201 V N 0.307 120.329 119.914 0.181 0.000 2.255 201 V HA -0.328 3.787 4.120 -0.009 0.000 0.247 201 V C 2.279 178.403 176.094 0.049 0.000 1.051 201 V CA 2.086 64.446 62.300 0.101 0.000 1.018 201 V CB -0.631 31.241 31.823 0.081 0.000 0.641 201 V HN 0.355 nan 8.190 nan 0.000 0.445 202 I N -0.535 120.050 120.570 0.025 0.000 2.493 202 I HA -0.152 4.012 4.170 -0.009 0.000 0.254 202 I C 1.965 178.066 176.117 -0.026 0.000 1.160 202 I CA 1.275 62.573 61.300 -0.003 0.000 1.445 202 I CB -0.095 37.897 38.000 -0.013 0.000 1.086 202 I HN 0.170 nan 8.210 nan 0.000 0.433 203 K N 1.096 121.467 120.400 -0.049 0.000 2.504 203 K HA 0.155 4.470 4.320 -0.009 0.000 0.199 203 K C 0.960 177.539 176.600 -0.035 0.000 1.028 203 K CA 0.726 56.968 56.287 -0.074 0.000 1.164 203 K CB -0.265 32.141 32.500 -0.157 0.000 0.877 203 K HN 0.471 nan 8.250 nan 0.000 0.508 204 G N 2.230 111.029 108.800 -0.001 0.000 2.198 204 G HA2 -0.251 3.703 3.960 -0.009 0.000 0.260 204 G HA3 -0.251 3.703 3.960 -0.009 0.000 0.260 204 G C 0.015 174.941 174.900 0.044 0.000 1.025 204 G CA 0.307 45.418 45.100 0.018 0.000 0.769 204 G HN 0.144 nan 8.290 nan 0.000 0.507 205 K N -0.054 120.394 120.400 0.079 0.000 2.109 205 K HA 0.482 4.796 4.320 -0.009 0.000 0.243 205 K C -0.338 176.348 176.600 0.143 0.000 1.006 205 K CA -0.884 55.488 56.287 0.141 0.000 0.917 205 K CB 0.792 33.456 32.500 0.273 0.000 1.081 205 K HN 0.179 nan 8.250 nan 0.000 0.468 206 D N 1.061 121.554 120.400 0.154 0.000 2.412 206 D HA 0.164 4.798 4.640 -0.009 0.000 0.224 206 D C -1.311 175.063 176.300 0.124 0.000 1.093 206 D CA -0.367 53.715 54.000 0.138 0.000 0.850 206 D CB 0.670 41.568 40.800 0.164 0.000 1.046 206 D HN 0.162 nan 8.370 nan 0.000 0.507 207 V N 3.312 123.259 119.914 0.054 0.000 2.357 207 V HA 0.815 4.929 4.120 -0.009 0.000 0.284 207 V C -0.229 175.785 176.094 -0.134 0.000 1.018 207 V CA -0.589 61.694 62.300 -0.028 0.000 0.841 207 V CB 0.845 32.660 31.823 -0.012 0.000 0.991 207 V HN 0.623 nan 8.190 nan 0.000 0.437 208 A N 6.956 129.606 122.820 -0.284 0.000 2.322 208 A HA 0.722 5.036 4.320 -0.009 0.000 0.269 208 A C -0.183 177.236 177.584 -0.275 0.000 1.094 208 A CA -0.659 51.109 52.037 -0.449 0.000 0.807 208 A CB 0.455 18.926 19.000 -0.881 0.000 1.047 208 A HN 1.000 nan 8.150 nan 0.000 0.487 209 L N 1.701 122.765 121.223 -0.265 0.000 2.276 209 L HA 0.513 4.847 4.340 -0.009 0.000 0.286 209 L C 0.662 177.416 176.870 -0.195 0.000 1.061 209 L CA -0.292 54.404 54.840 -0.239 0.000 0.807 209 L CB 1.183 43.039 42.059 -0.338 0.000 1.177 209 L HN 0.790 nan 8.230 nan 0.000 0.429 210 A N 4.128 126.858 122.820 -0.151 0.000 2.312 210 A HA 0.389 4.703 4.320 -0.009 0.000 0.328 210 A C -0.274 177.246 177.584 -0.106 0.000 1.158 210 A CA -0.676 51.292 52.037 -0.115 0.000 0.821 210 A CB 0.920 19.864 19.000 -0.092 0.000 1.170 210 A HN 0.716 nan 8.150 nan 0.000 0.490 211 K N 1.946 122.293 120.400 -0.089 0.000 2.349 211 K HA 0.362 4.677 4.320 -0.009 0.000 0.288 211 K C 0.705 177.254 176.600 -0.084 0.000 1.058 211 K CA 0.229 56.468 56.287 -0.080 0.000 0.953 211 K CB 0.408 32.872 32.500 -0.059 0.000 0.997 211 K HN 0.807 nan 8.250 nan 0.000 0.477 212 G N 3.004 111.745 108.800 -0.099 0.000 2.504 212 G HA2 0.225 4.180 3.960 -0.009 0.000 0.257 212 G HA3 0.225 4.180 3.960 -0.009 0.000 0.257 212 G C -0.733 174.085 174.900 -0.137 0.000 1.451 212 G CA -0.286 44.753 45.100 -0.102 0.000 1.059 212 G HN 0.641 nan 8.290 nan 0.000 0.550 213 E N -1.798 118.315 120.200 -0.145 0.000 2.383 213 E HA 0.230 4.575 4.350 -0.009 0.000 0.275 213 E C -0.043 176.446 176.600 -0.184 0.000 0.918 213 E CA -0.684 55.624 56.400 -0.153 0.000 0.764 213 E CB 1.834 31.507 29.700 -0.044 0.000 1.252 213 E HN 0.480 nan 8.360 nan 0.000 0.449 214 Y N 0.643 120.948 120.300 0.008 0.000 2.352 214 Y HA -0.189 4.358 4.550 -0.006 0.000 0.292 214 Y C 2.397 178.289 175.900 -0.013 0.000 1.136 214 Y CA 1.517 59.617 58.100 0.001 0.000 1.227 214 Y CB 0.161 38.615 38.460 -0.010 0.000 0.991 214 Y HN 0.425 nan 8.280 nan 0.000 0.545 215 S N -0.596 115.153 115.700 0.082 0.000 2.561 215 S HA -0.101 4.364 4.470 -0.009 0.000 0.225 215 S C 1.043 175.672 174.600 0.048 0.000 0.977 215 S CA 0.349 58.543 58.200 -0.010 0.000 0.926 215 S CB -0.491 62.658 63.200 -0.084 0.000 0.769 215 S HN 0.307 nan 8.310 nan 0.000 0.533 216 N N 2.094 120.848 118.700 0.090 0.000 3.210 216 N HA 0.136 4.870 4.740 -0.009 0.000 0.314 216 N C -0.367 175.237 175.510 0.157 0.000 1.291 216 N CA -0.373 52.767 53.050 0.150 0.000 1.202 216 N CB -0.906 37.635 38.487 0.090 0.000 1.475 216 N HN 0.470 nan 8.380 nan 0.000 0.554 217 L N 0.729 122.080 121.223 0.214 0.000 2.540 217 L HA 0.071 4.406 4.340 -0.009 0.000 0.276 217 L C 0.489 177.435 176.870 0.127 0.000 1.212 217 L CA 0.444 55.387 54.840 0.172 0.000 0.893 217 L CB 0.348 42.528 42.059 0.201 0.000 1.138 217 L HN 0.177 nan 8.230 nan 0.000 0.491 218 K N 6.195 126.631 120.400 0.060 0.000 2.262 218 K HA 0.315 4.629 4.320 -0.009 0.000 0.282 218 K C -0.674 175.928 176.600 0.004 0.000 1.066 218 K CA -0.443 55.847 56.287 0.006 0.000 0.901 218 K CB 0.357 32.850 32.500 -0.012 0.000 1.089 218 K HN 0.679 nan 8.250 nan 0.000 0.476 219 I N 5.275 125.832 120.570 -0.022 0.000 2.260 219 I HA 0.008 4.173 4.170 -0.009 0.000 0.297 219 I C 0.791 176.882 176.117 -0.044 0.000 1.143 219 I CA -0.071 61.215 61.300 -0.023 0.000 1.271 219 I CB 0.917 38.892 38.000 -0.042 0.000 1.461 219 I HN 0.726 nan 8.210 nan 0.000 0.530 220 T N 1.760 116.297 114.554 -0.028 0.000 3.045 220 T HA 0.041 4.386 4.350 -0.009 0.000 0.239 220 T C 1.003 175.687 174.700 -0.027 0.000 1.008 220 T CA 0.541 62.621 62.100 -0.033 0.000 1.143 220 T CB 0.288 69.143 68.868 -0.023 0.000 0.894 220 T HN 0.670 nan 8.240 nan 0.000 0.451 221 T N 0.160 114.705 114.554 -0.015 0.000 2.937 221 T HA 0.478 4.822 4.350 -0.009 0.000 0.283 221 T C 1.718 176.414 174.700 -0.007 0.000 1.012 221 T CA -0.197 61.897 62.100 -0.010 0.000 0.997 221 T CB 1.414 70.279 68.868 -0.004 0.000 1.136 221 T HN -0.007 nan 8.240 nan 0.000 0.551 222 V N -0.775 119.137 119.914 -0.004 0.000 2.407 222 V HA -0.106 4.008 4.120 -0.009 0.000 0.248 222 V C 2.704 178.800 176.094 0.004 0.000 1.055 222 V CA 2.386 64.686 62.300 0.000 0.000 1.049 222 V CB -2.251 29.573 31.823 0.002 0.000 0.662 222 V HN 1.137 nan 8.190 nan 0.000 0.455 223 T N -2.025 112.531 114.554 0.004 0.000 2.857 223 T HA -0.199 4.146 4.350 -0.009 0.000 0.266 223 T C 1.651 176.357 174.700 0.010 0.000 1.048 223 T CA 1.487 63.591 62.100 0.005 0.000 1.139 223 T CB -0.706 68.163 68.868 0.003 0.000 0.874 223 T HN 0.495 nan 8.240 nan 0.000 0.455 224 D N 1.208 121.615 120.400 0.011 0.000 2.133 224 D HA -0.064 4.570 4.640 -0.009 0.000 0.195 224 D C 2.097 178.416 176.300 0.031 0.000 0.997 224 D CA 0.807 54.821 54.000 0.022 0.000 0.840 224 D CB -0.425 40.386 40.800 0.019 0.000 0.947 224 D HN 0.336 nan 8.370 nan 0.000 0.452 225 L N 0.629 121.863 121.223 0.017 0.000 2.027 225 L HA -0.174 4.160 4.340 -0.009 0.000 0.206 225 L C 2.436 179.322 176.870 0.026 0.000 1.074 225 L CA 1.263 56.114 54.840 0.017 0.000 0.745 225 L CB -0.188 41.874 42.059 0.005 0.000 0.898 225 L HN 0.006 nan 8.230 nan 0.000 0.433 226 K N 0.071 120.483 120.400 0.019 0.000 2.032 226 K HA -0.239 4.076 4.320 -0.009 0.000 0.209 226 K C 2.038 178.648 176.600 0.017 0.000 1.048 226 K CA 1.592 57.889 56.287 0.017 0.000 0.927 226 K CB 0.006 32.512 32.500 0.010 0.000 0.712 226 K HN 0.187 nan 8.250 nan 0.000 0.441 227 I N 1.478 122.057 120.570 0.016 0.000 2.163 227 I HA -0.232 3.933 4.170 -0.009 0.000 0.243 227 I C 2.590 178.718 176.117 0.018 0.000 1.085 227 I CA 1.533 62.836 61.300 0.005 0.000 1.347 227 I CB -1.705 36.295 38.000 -0.000 0.000 1.044 227 I HN 0.257 nan 8.210 nan 0.000 0.408 228 A N 1.011 123.882 122.820 0.084 0.000 1.883 228 A HA -0.250 4.065 4.320 -0.009 0.000 0.217 228 A C 2.363 180.042 177.584 0.159 0.000 1.186 228 A CA 1.889 54.058 52.037 0.219 0.000 0.624 228 A CB -0.622 18.528 19.000 0.250 0.000 0.822 228 A HN 0.388 nan 8.150 nan 0.000 0.444 229 K N 0.250 120.697 120.400 0.078 0.000 2.074 229 K HA -0.167 4.147 4.320 -0.009 0.000 0.209 229 K C 2.374 178.995 176.600 0.035 0.000 1.048 229 K CA 1.770 58.088 56.287 0.051 0.000 0.926 229 K CB -0.283 32.237 32.500 0.034 0.000 0.713 229 K HN 0.682 nan 8.250 nan 0.000 0.444 230 S N 0.638 116.346 115.700 0.013 0.000 2.447 230 S HA -0.093 4.371 4.470 -0.009 0.000 0.233 230 S C 1.922 176.502 174.600 -0.033 0.000 1.006 230 S CA 0.866 59.061 58.200 -0.008 0.000 0.957 230 S CB -0.183 63.006 63.200 -0.018 0.000 0.773 230 S HN 0.192 nan 8.310 nan 0.000 0.507 231 M N -0.050 119.512 119.600 -0.063 0.000 2.492 231 M HA 0.352 4.826 4.480 -0.009 0.000 0.262 231 M C 0.471 176.740 176.300 -0.052 0.000 1.090 231 M CA 0.559 55.770 55.300 -0.150 0.000 1.110 231 M CB -0.041 32.295 32.600 -0.439 0.000 1.407 231 M HN 0.344 nan 8.290 nan 0.000 0.470 232 I N 0.000 120.592 120.570 0.037 0.000 2.984 232 I HA 0.000 4.164 4.170 -0.009 0.000 0.288 232 I CA 0.000 61.350 61.300 0.084 0.000 1.566 232 I CB 0.000 38.074 38.000 0.123 0.000 1.214 232 I HN 0.000 nan 8.210 nan 0.000 0.494