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 3chj_1_A DATA FIRST_RESID 11 DATA SEQUENCE GVTAVVQKVV EACQDESKRL DLIEIARSYP PNQLRNMQRT FQAITGTFLD DATA SEQUENCE AFLKKHLSKD FESLVLMLYK PRAQLLCELI RGATKGAGTD EKCLVDVLLT DATA SEQUENCE IETHEVREIR QLYYQLYNDS LGDVVRKDCG DKYMWAKLIN AVATGDRIPR DATA SEQUENCE DTHELEEDLV LVRKAIETKG VKKDEVSTWI RIFATYTRAD FRQLHKMYSA DATA SEQUENCE KYNGDSLRAG VEDEFQGLDE YAFKLAHDFL YDPCCAAAFS MNVAFAGSGS DATA SEQUENCE DSNRLNRITA MHFRECKGCK YYYKKVYGQA FDERCATELK GVYGDAIKLL DATA SEQUENCE WEPVTVPLLS M 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 11 G C 0.000 174.850 174.900 -0.083 0.000 0.946 11 G CA 0.000 45.076 45.100 -0.041 0.000 0.502 12 V N 2.015 121.869 119.914 -0.100 0.000 2.332 12 V HA -0.126 3.984 4.120 -0.017 0.000 0.248 12 V C 3.102 179.134 176.094 -0.103 0.000 1.055 12 V CA 3.032 65.255 62.300 -0.128 0.000 1.038 12 V CB -1.221 30.536 31.823 -0.111 0.000 0.651 12 V HN 0.617 nan 8.190 nan 0.000 0.450 13 T N 0.605 115.109 114.554 -0.083 0.000 2.720 13 T HA -0.215 4.124 4.350 -0.017 0.000 0.268 13 T C 2.079 176.737 174.700 -0.071 0.000 1.037 13 T CA 1.747 63.798 62.100 -0.082 0.000 1.144 13 T CB -0.488 68.336 68.868 -0.074 0.000 0.864 13 T HN 0.598 nan 8.240 nan 0.000 0.444 14 A N 0.939 123.725 122.820 -0.056 0.000 1.902 14 A HA -0.048 4.261 4.320 -0.017 0.000 0.217 14 A C 2.599 180.165 177.584 -0.030 0.000 1.181 14 A CA 1.415 53.431 52.037 -0.034 0.000 0.623 14 A CB -0.969 18.021 19.000 -0.017 0.000 0.818 14 A HN 0.373 nan 8.150 nan 0.000 0.443 15 V N -0.416 119.460 119.914 -0.063 0.000 2.427 15 V HA -0.207 3.903 4.120 -0.017 0.000 0.248 15 V C 2.550 178.627 176.094 -0.028 0.000 1.051 15 V CA 1.777 64.034 62.300 -0.073 0.000 1.048 15 V CB -0.753 30.937 31.823 -0.222 0.000 0.666 15 V HN 0.364 nan 8.190 nan 0.000 0.456 16 V N 1.184 121.081 119.914 -0.028 0.000 2.287 16 V HA -0.351 3.759 4.120 -0.017 0.000 0.248 16 V C 2.667 178.774 176.094 0.022 0.000 1.053 16 V CA 2.551 64.874 62.300 0.037 0.000 1.027 16 V CB -0.893 30.897 31.823 -0.056 0.000 0.646 16 V HN 0.829 nan 8.190 nan 0.000 0.447 17 Q N 0.921 120.702 119.800 -0.030 0.000 2.167 17 Q HA -0.224 4.106 4.340 -0.017 0.000 0.202 17 Q C 2.062 178.080 176.000 0.030 0.000 0.970 17 Q CA 2.145 57.932 55.803 -0.026 0.000 0.855 17 Q CB -0.555 28.159 28.738 -0.040 0.000 0.911 17 Q HN 0.577 nan 8.270 nan 0.000 0.438 18 K N 0.303 120.730 120.400 0.045 0.000 2.097 18 K HA -0.081 4.228 4.320 -0.017 0.000 0.205 18 K C 1.821 178.489 176.600 0.114 0.000 1.050 18 K CA 1.244 57.574 56.287 0.072 0.000 0.938 18 K CB 0.005 32.548 32.500 0.072 0.000 0.718 18 K HN 0.180 nan 8.250 nan 0.000 0.442 19 V N 0.697 120.697 119.914 0.143 0.000 2.295 19 V HA -0.245 3.865 4.120 -0.017 0.000 0.246 19 V C 2.315 178.589 176.094 0.301 0.000 1.049 19 V CA 1.569 63.999 62.300 0.217 0.000 1.024 19 V CB -0.259 31.705 31.823 0.236 0.000 0.648 19 V HN 0.145 nan 8.190 nan 0.000 0.447 20 V N 0.023 120.095 119.914 0.263 0.000 2.252 20 V HA -0.336 3.773 4.120 -0.017 0.000 0.249 20 V C 2.442 178.673 176.094 0.229 0.000 1.056 20 V CA 2.437 64.872 62.300 0.226 0.000 1.022 20 V CB -0.715 31.093 31.823 -0.024 0.000 0.641 20 V HN 0.631 nan 8.190 nan 0.000 0.445 21 E N -0.020 120.257 120.200 0.128 0.000 2.110 21 E HA -0.173 4.167 4.350 -0.017 0.000 0.193 21 E C 2.285 178.937 176.600 0.086 0.000 0.988 21 E CA 1.156 57.610 56.400 0.090 0.000 0.804 21 E CB -0.339 29.399 29.700 0.063 0.000 0.745 21 E HN 0.616 nan 8.360 nan 0.000 0.458 22 A N 0.505 123.393 122.820 0.112 0.000 1.972 22 A HA -0.187 4.123 4.320 -0.017 0.000 0.219 22 A C 2.229 179.853 177.584 0.067 0.000 1.169 22 A CA 1.096 53.195 52.037 0.103 0.000 0.635 22 A CB -0.523 18.557 19.000 0.133 0.000 0.810 22 A HN 0.354 nan 8.150 nan 0.000 0.446 23 C N -1.329 117.990 119.300 0.031 0.000 2.563 23 C HA 0.121 4.571 4.460 -0.017 0.000 0.268 23 C C 2.448 177.199 174.990 -0.398 0.000 1.365 23 C CA 0.543 59.439 59.018 -0.204 0.000 1.754 23 C CB -0.994 26.491 27.740 -0.425 0.000 1.932 23 C HN 0.665 nan 8.230 nan 0.000 0.536 24 Q N -0.027 119.670 119.800 -0.172 0.000 2.384 24 Q HA 0.065 4.395 4.340 -0.017 0.000 0.207 24 Q C -0.196 175.798 176.000 -0.009 0.000 0.904 24 Q CA 0.614 56.356 55.803 -0.101 0.000 0.933 24 Q CB 0.384 29.125 28.738 0.005 0.000 1.077 24 Q HN 0.462 nan 8.270 nan 0.000 0.522 25 D N -0.030 120.374 120.400 0.007 0.000 2.473 25 D HA 0.040 4.670 4.640 -0.017 0.000 0.253 25 D C 0.179 176.502 176.300 0.038 0.000 1.233 25 D CA -0.171 53.847 54.000 0.029 0.000 0.908 25 D CB 1.505 42.326 40.800 0.034 0.000 1.170 25 D HN -0.096 nan 8.370 nan 0.000 0.558 26 E N 1.885 122.110 120.200 0.041 0.000 2.187 26 E HA -0.225 4.114 4.350 -0.017 0.000 0.199 26 E C 1.429 178.055 176.600 0.043 0.000 1.004 26 E CA 2.045 58.473 56.400 0.048 0.000 0.813 26 E CB 0.128 29.852 29.700 0.040 0.000 0.736 26 E HN 0.387 nan 8.360 nan 0.000 0.468 27 S N -0.779 114.943 115.700 0.036 0.000 2.515 27 S HA -0.051 4.409 4.470 -0.017 0.000 0.231 27 S C 1.375 175.999 174.600 0.041 0.000 0.987 27 S CA 0.663 58.882 58.200 0.032 0.000 0.936 27 S CB -0.037 63.179 63.200 0.027 0.000 0.766 27 S HN 0.228 nan 8.310 nan 0.000 0.528 28 K N 0.138 120.570 120.400 0.054 0.000 2.373 28 K HA 0.318 4.628 4.320 -0.017 0.000 0.202 28 K C 1.537 178.195 176.600 0.097 0.000 1.025 28 K CA -0.485 55.842 56.287 0.067 0.000 1.115 28 K CB 0.225 32.763 32.500 0.064 0.000 0.858 28 K HN 0.083 nan 8.250 nan 0.000 0.525 29 R N 0.876 121.443 120.500 0.111 0.000 2.105 29 R HA -0.077 4.253 4.340 -0.017 0.000 0.239 29 R C 1.763 178.207 176.300 0.240 0.000 1.135 29 R CA 1.138 57.355 56.100 0.195 0.000 0.967 29 R CB -0.466 29.967 30.300 0.222 0.000 0.861 29 R HN 0.260 nan 8.270 nan 0.000 0.442 30 L N 0.864 122.177 121.223 0.151 0.000 2.551 30 L HA -0.110 4.219 4.340 -0.017 0.000 0.228 30 L C 1.366 178.319 176.870 0.139 0.000 1.153 30 L CA 0.468 55.394 54.840 0.144 0.000 0.851 30 L CB -0.351 41.747 42.059 0.065 0.000 0.959 30 L HN -0.001 nan 8.230 nan 0.000 0.451 31 D N 0.506 120.986 120.400 0.133 0.000 2.182 31 D HA -0.175 4.455 4.640 -0.017 0.000 0.201 31 D C 2.307 178.705 176.300 0.162 0.000 0.986 31 D CA 1.152 55.229 54.000 0.129 0.000 0.847 31 D CB -0.064 40.806 40.800 0.116 0.000 0.942 31 D HN 0.321 nan 8.370 nan 0.000 0.467 32 L N 0.244 121.578 121.223 0.184 0.000 2.083 32 L HA -0.159 4.171 4.340 -0.017 0.000 0.209 32 L C 2.188 179.185 176.870 0.211 0.000 1.083 32 L CA 0.574 55.537 54.840 0.206 0.000 0.752 32 L CB -0.244 41.866 42.059 0.085 0.000 0.899 32 L HN 0.071 nan 8.230 nan 0.000 0.433 33 I N -0.673 119.997 120.570 0.166 0.000 2.400 33 I HA -0.127 4.032 4.170 -0.017 0.000 0.248 33 I C 2.565 178.735 176.117 0.088 0.000 1.109 33 I CA 0.994 62.351 61.300 0.096 0.000 1.425 33 I CB -1.040 37.002 38.000 0.070 0.000 1.094 33 I HN 0.257 nan 8.210 nan 0.000 0.425 34 E N 1.091 121.352 120.200 0.101 0.000 2.085 34 E HA -0.197 4.143 4.350 -0.017 0.000 0.194 34 E C 2.357 179.030 176.600 0.122 0.000 0.994 34 E CA 1.224 57.677 56.400 0.088 0.000 0.801 34 E CB -0.265 29.482 29.700 0.077 0.000 0.743 34 E HN 0.485 nan 8.360 nan 0.000 0.453 35 I N 1.124 121.805 120.570 0.185 0.000 2.226 35 I HA -0.270 3.890 4.170 -0.017 0.000 0.245 35 I C 2.511 178.803 176.117 0.292 0.000 1.100 35 I CA 1.145 62.604 61.300 0.265 0.000 1.374 35 I CB -0.333 37.790 38.000 0.206 0.000 1.057 35 I HN 0.008 nan 8.210 nan 0.000 0.413 36 A N 0.721 123.724 122.820 0.306 0.000 1.933 36 A HA -0.191 4.118 4.320 -0.017 0.000 0.218 36 A C 2.344 180.111 177.584 0.304 0.000 1.175 36 A CA 1.484 53.726 52.037 0.341 0.000 0.628 36 A CB -0.515 18.647 19.000 0.271 0.000 0.814 36 A HN 0.357 nan 8.150 nan 0.000 0.444 37 R N -0.647 119.977 120.500 0.208 0.000 2.193 37 R HA 0.071 4.401 4.340 -0.017 0.000 0.213 37 R C 1.828 178.179 176.300 0.086 0.000 1.055 37 R CA 1.120 57.349 56.100 0.215 0.000 0.995 37 R CB -0.059 30.321 30.300 0.133 0.000 0.893 37 R HN 0.440 nan 8.270 nan 0.000 0.459 38 S N -0.746 114.948 115.700 -0.010 0.000 2.503 38 S HA 0.130 4.589 4.470 -0.017 0.000 0.217 38 S C -0.467 173.837 174.600 -0.493 0.000 0.999 38 S CA 0.404 58.427 58.200 -0.295 0.000 0.914 38 S CB 0.255 63.164 63.200 -0.486 0.000 0.782 38 S HN 0.131 nan 8.310 nan 0.000 0.520 39 Y N 1.051 121.376 120.300 0.042 0.000 2.545 39 Y HA 0.477 5.016 4.550 -0.018 0.000 0.348 39 Y C -2.638 173.277 175.900 0.024 0.000 1.002 39 Y CA -2.914 55.196 58.100 0.016 0.000 1.039 39 Y CB 0.885 39.336 38.460 -0.014 0.000 1.271 39 Y HN -0.113 nan 8.280 nan 0.000 0.467 40 P HA 0.139 nan 4.420 nan 0.000 0.272 40 P C -2.392 174.966 177.300 0.096 0.000 1.223 40 P CA -1.544 61.615 63.100 0.098 0.000 0.784 40 P CB 1.118 32.859 31.700 0.069 0.000 0.923 41 P HA -0.178 nan 4.420 nan 0.000 0.217 41 P C 1.269 178.601 177.300 0.053 0.000 1.148 41 P CA 1.526 64.674 63.100 0.080 0.000 0.828 41 P CB -0.090 31.650 31.700 0.066 0.000 0.783 42 N N -0.825 117.898 118.700 0.039 0.000 2.244 42 N HA -0.128 4.602 4.740 -0.017 0.000 0.183 42 N C 1.725 177.237 175.510 0.002 0.000 1.016 42 N CA 1.080 54.144 53.050 0.022 0.000 0.866 42 N CB -0.423 38.076 38.487 0.020 0.000 0.980 42 N HN 0.373 nan 8.380 nan 0.000 0.430 43 Q N 0.329 120.129 119.800 0.001 0.000 2.123 43 Q HA 0.053 4.383 4.340 -0.017 0.000 0.199 43 Q C 2.181 178.113 176.000 -0.113 0.000 0.966 43 Q CA 0.617 56.390 55.803 -0.050 0.000 0.845 43 Q CB -0.008 28.710 28.738 -0.033 0.000 0.907 43 Q HN 0.356 nan 8.270 nan 0.000 0.439 44 L N 0.303 121.474 121.223 -0.086 0.000 2.046 44 L HA -0.177 4.153 4.340 -0.017 0.000 0.208 44 L C 2.674 179.471 176.870 -0.121 0.000 1.077 44 L CA 1.151 55.880 54.840 -0.186 0.000 0.747 44 L CB -0.428 41.569 42.059 -0.102 0.000 0.896 44 L HN 0.173 nan 8.230 nan 0.000 0.432 45 R N 0.495 120.983 120.500 -0.019 0.000 2.081 45 R HA -0.192 4.137 4.340 -0.017 0.000 0.235 45 R C 2.179 178.472 176.300 -0.011 0.000 1.131 45 R CA 1.682 57.790 56.100 0.013 0.000 0.960 45 R CB -0.327 29.993 30.300 0.033 0.000 0.856 45 R HN 0.441 nan 8.270 nan 0.000 0.436 46 N N 0.206 118.885 118.700 -0.035 0.000 2.120 46 N HA -0.216 4.514 4.740 -0.017 0.000 0.188 46 N C 1.919 177.396 175.510 -0.054 0.000 1.024 46 N CA 1.395 54.421 53.050 -0.040 0.000 0.852 46 N CB -0.074 38.383 38.487 -0.050 0.000 1.003 46 N HN 0.256 nan 8.380 nan 0.000 0.424 47 M N 1.554 121.092 119.600 -0.104 0.000 2.108 47 M HA -0.212 4.257 4.480 -0.017 0.000 0.261 47 M C 2.186 178.467 176.300 -0.032 0.000 1.066 47 M CA 1.594 56.826 55.300 -0.114 0.000 1.107 47 M CB -0.770 31.690 32.600 -0.233 0.000 1.356 47 M HN 0.284 nan 8.290 nan 0.000 0.406 48 Q N -0.027 119.753 119.800 -0.033 0.000 2.096 48 Q HA -0.212 4.118 4.340 -0.017 0.000 0.204 48 Q C 2.010 178.068 176.000 0.096 0.000 0.982 48 Q CA 2.067 57.898 55.803 0.046 0.000 0.850 48 Q CB -0.073 28.711 28.738 0.077 0.000 0.901 48 Q HN 0.522 nan 8.270 nan 0.000 0.422 49 R N -0.708 119.828 120.500 0.060 0.000 2.081 49 R HA -0.081 4.248 4.340 -0.017 0.000 0.235 49 R C 2.304 178.618 176.300 0.024 0.000 1.131 49 R CA 1.849 57.981 56.100 0.054 0.000 0.960 49 R CB -0.250 30.070 30.300 0.033 0.000 0.856 49 R HN 0.280 nan 8.270 nan 0.000 0.436 50 T N 0.636 115.197 114.554 0.011 0.000 2.904 50 T HA -0.108 4.231 4.350 -0.017 0.000 0.267 50 T C 1.293 175.975 174.700 -0.029 0.000 1.059 50 T CA 0.841 62.925 62.100 -0.026 0.000 1.137 50 T CB -0.252 68.589 68.868 -0.045 0.000 0.879 50 T HN 0.167 nan 8.240 nan 0.000 0.467 51 F N 2.367 122.245 119.950 -0.121 0.000 2.091 51 F HA -0.261 4.256 4.527 -0.017 0.000 0.299 51 F C 2.613 178.298 175.800 -0.191 0.000 1.103 51 F CA 1.958 59.872 58.000 -0.143 0.000 1.228 51 F CB -0.304 38.636 39.000 -0.100 0.000 0.984 51 F HN 0.065 nan 8.300 nan 0.000 0.477 52 Q N 0.957 120.756 119.800 -0.002 0.000 2.050 52 Q HA -0.159 4.170 4.340 -0.017 0.000 0.202 52 Q C 2.118 177.945 176.000 -0.288 0.000 0.980 52 Q CA 2.268 57.909 55.803 -0.271 0.000 0.840 52 Q CB -0.905 27.493 28.738 -0.566 0.000 0.898 52 Q HN 0.430 nan 8.270 nan 0.000 0.424 53 A N 0.307 123.003 122.820 -0.206 0.000 1.908 53 A HA -0.130 4.180 4.320 -0.017 0.000 0.218 53 A C 2.227 179.697 177.584 -0.190 0.000 1.181 53 A CA 1.650 53.584 52.037 -0.171 0.000 0.627 53 A CB -0.723 18.206 19.000 -0.117 0.000 0.818 53 A HN 0.501 nan 8.150 nan 0.000 0.445 54 I N -0.370 120.060 120.570 -0.233 0.000 2.233 54 I HA -0.162 3.998 4.170 -0.017 0.000 0.243 54 I C 2.679 178.605 176.117 -0.319 0.000 1.093 54 I CA 1.828 62.972 61.300 -0.259 0.000 1.380 54 I CB -0.275 37.559 38.000 -0.277 0.000 1.067 54 I HN 0.553 nan 8.210 nan 0.000 0.413 55 T N -2.778 111.503 114.554 -0.456 0.000 3.037 55 T HA 0.243 4.583 4.350 -0.017 0.000 0.251 55 T C 1.627 176.151 174.700 -0.294 0.000 1.079 55 T CA 0.559 62.378 62.100 -0.469 0.000 1.067 55 T CB 0.610 68.978 68.868 -0.833 0.000 0.948 55 T HN 0.489 nan 8.240 nan 0.000 0.496 56 G N 0.924 109.566 108.800 -0.263 0.000 2.184 56 G HA2 -0.229 3.721 3.960 -0.017 0.000 0.264 56 G HA3 -0.229 3.721 3.960 -0.017 0.000 0.264 56 G C 0.173 174.982 174.900 -0.153 0.000 0.975 56 G CA 0.456 45.444 45.100 -0.188 0.000 0.642 56 G HN 0.804 nan 8.290 nan 0.000 0.536 57 T N 0.573 115.041 114.554 -0.143 0.000 2.841 57 T HA 0.603 4.943 4.350 -0.017 0.000 0.283 57 T C -0.171 174.588 174.700 0.098 0.000 1.000 57 T CA -0.517 61.604 62.100 0.035 0.000 0.977 57 T CB 1.423 70.383 68.868 0.153 0.000 0.979 57 T HN 0.186 nan 8.240 nan 0.000 0.446 58 F N 2.139 122.208 119.950 0.198 0.000 2.518 58 F HA 0.175 4.691 4.527 -0.018 0.000 0.359 58 F C 1.475 177.400 175.800 0.207 0.000 1.118 58 F CA -0.650 57.466 58.000 0.194 0.000 1.287 58 F CB 0.495 39.558 39.000 0.105 0.000 1.132 58 F HN 0.426 nan 8.300 nan 0.000 0.587 59 L N 2.621 123.989 121.223 0.242 0.000 2.042 59 L HA -0.239 4.091 4.340 -0.017 0.000 0.210 59 L C 2.220 179.111 176.870 0.035 0.000 1.076 59 L CA 2.061 56.801 54.840 -0.167 0.000 0.749 59 L CB -0.866 40.992 42.059 -0.334 0.000 0.893 59 L HN 0.755 nan 8.230 nan 0.000 0.432 60 D N -0.430 120.026 120.400 0.095 0.000 2.117 60 D HA -0.203 4.427 4.640 -0.017 0.000 0.197 60 D C 1.945 178.296 176.300 0.084 0.000 0.987 60 D CA 1.484 55.514 54.000 0.050 0.000 0.829 60 D CB -0.697 40.115 40.800 0.019 0.000 0.961 60 D HN 0.409 nan 8.370 nan 0.000 0.460 61 A N -0.033 122.886 122.820 0.165 0.000 1.933 61 A HA -0.067 4.243 4.320 -0.017 0.000 0.218 61 A C 2.115 179.822 177.584 0.205 0.000 1.175 61 A CA 1.273 53.410 52.037 0.167 0.000 0.628 61 A CB -1.157 17.973 19.000 0.218 0.000 0.814 61 A HN 0.274 nan 8.150 nan 0.000 0.444 62 F N 0.632 120.661 119.950 0.131 0.000 2.113 62 F HA -0.076 4.440 4.527 -0.018 0.000 0.297 62 F C 1.897 177.798 175.800 0.168 0.000 1.103 62 F CA 1.490 59.603 58.000 0.187 0.000 1.248 62 F CB -0.325 38.845 39.000 0.283 0.000 0.999 62 F HN 0.128 nan 8.300 nan 0.000 0.475 63 L N 0.321 121.562 121.223 0.030 0.000 2.079 63 L HA -0.257 4.073 4.340 -0.017 0.000 0.210 63 L C 2.553 179.353 176.870 -0.116 0.000 1.081 63 L CA 1.773 56.548 54.840 -0.109 0.000 0.752 63 L CB -0.846 41.149 42.059 -0.107 0.000 0.896 63 L HN 0.129 nan 8.230 nan 0.000 0.433 64 K N 0.779 121.133 120.400 -0.077 0.000 2.211 64 K HA -0.195 4.114 4.320 -0.017 0.000 0.204 64 K C 1.933 178.449 176.600 -0.139 0.000 1.047 64 K CA 1.332 57.570 56.287 -0.083 0.000 0.935 64 K CB 0.105 32.577 32.500 -0.047 0.000 0.728 64 K HN 0.284 nan 8.250 nan 0.000 0.452 65 K N -1.203 119.054 120.400 -0.239 0.000 2.366 65 K HA -0.083 4.227 4.320 -0.017 0.000 0.198 65 K C 1.028 177.274 176.600 -0.589 0.000 1.044 65 K CA 1.050 57.077 56.287 -0.433 0.000 0.973 65 K CB 0.096 32.235 32.500 -0.601 0.000 0.767 65 K HN 0.374 nan 8.250 nan 0.000 0.475 66 H N -1.626 117.329 119.070 -0.191 0.000 3.205 66 H HA 0.201 4.747 4.556 -0.017 0.000 0.252 66 H C -0.630 174.655 175.328 -0.071 0.000 1.015 66 H CA -0.376 55.575 56.048 -0.161 0.000 1.192 66 H CB 0.766 30.358 29.762 -0.283 0.000 1.474 66 H HN -0.139 nan 8.280 nan 0.000 0.484 67 L N 0.418 121.656 121.223 0.026 0.000 2.333 67 L HA 0.409 4.739 4.340 -0.017 0.000 0.269 67 L C 0.217 177.115 176.870 0.045 0.000 1.010 67 L CA -0.450 54.438 54.840 0.079 0.000 0.818 67 L CB 2.130 44.189 42.059 0.001 0.000 1.306 67 L HN -0.007 nan 8.230 nan 0.000 0.430 68 S N 0.580 116.335 115.700 0.092 0.000 2.600 68 S HA 0.127 4.586 4.470 -0.017 0.000 0.265 68 S C 1.190 175.794 174.600 0.007 0.000 1.325 68 S CA -0.450 57.767 58.200 0.028 0.000 1.002 68 S CB 0.788 63.997 63.200 0.014 0.000 0.921 68 S HN 0.598 nan 8.310 nan 0.000 0.554 69 K N 1.141 121.517 120.400 -0.041 0.000 2.063 69 K HA -0.201 4.109 4.320 -0.017 0.000 0.208 69 K C 1.601 178.159 176.600 -0.070 0.000 1.048 69 K CA 1.982 58.234 56.287 -0.058 0.000 0.928 69 K CB -0.310 32.149 32.500 -0.068 0.000 0.713 69 K HN 0.750 nan 8.250 nan 0.000 0.442 70 D N 0.323 120.642 120.400 -0.135 0.000 2.104 70 D HA -0.242 4.387 4.640 -0.017 0.000 0.194 70 D C 1.854 178.152 176.300 -0.004 0.000 0.994 70 D CA 1.228 55.081 54.000 -0.246 0.000 0.830 70 D CB -0.808 39.546 40.800 -0.744 0.000 0.959 70 D HN 0.230 nan 8.370 nan 0.000 0.452 71 F N 1.385 121.285 119.950 -0.085 0.000 2.163 71 F HA 0.012 4.529 4.527 -0.018 0.000 0.297 71 F C 2.309 178.110 175.800 0.002 0.000 1.094 71 F CA 1.249 59.302 58.000 0.089 0.000 1.290 71 F CB -0.473 38.588 39.000 0.102 0.000 1.017 71 F HN 0.042 nan 8.300 nan 0.000 0.483 72 E N -0.444 119.698 120.200 -0.097 0.000 2.058 72 E HA -0.193 4.146 4.350 -0.017 0.000 0.194 72 E C 2.237 178.734 176.600 -0.171 0.000 0.997 72 E CA 1.621 57.896 56.400 -0.208 0.000 0.801 72 E CB -0.170 29.455 29.700 -0.125 0.000 0.746 72 E HN 0.357 nan 8.360 nan 0.000 0.450 73 S N 0.774 116.422 115.700 -0.086 0.000 2.368 73 S HA -0.169 4.291 4.470 -0.017 0.000 0.225 73 S C 1.851 176.413 174.600 -0.062 0.000 1.030 73 S CA 1.074 59.236 58.200 -0.064 0.000 0.999 73 S CB -0.355 62.824 63.200 -0.034 0.000 0.844 73 S HN 0.287 nan 8.310 nan 0.000 0.459 74 L N 1.993 123.211 121.223 -0.010 0.000 1.989 74 L HA -0.064 4.266 4.340 -0.017 0.000 0.211 74 L C 2.211 178.983 176.870 -0.163 0.000 1.071 74 L CA 1.696 56.535 54.840 -0.001 0.000 0.749 74 L CB -0.849 41.319 42.059 0.181 0.000 0.890 74 L HN 0.131 nan 8.230 nan 0.000 0.431 75 V N -0.152 119.573 119.914 -0.315 0.000 2.287 75 V HA -0.330 3.780 4.120 -0.017 0.000 0.248 75 V C 2.618 178.348 176.094 -0.607 0.000 1.053 75 V CA 2.156 64.113 62.300 -0.571 0.000 1.027 75 V CB -0.634 30.764 31.823 -0.709 0.000 0.646 75 V HN 0.476 nan 8.190 nan 0.000 0.447 76 L N -1.234 119.770 121.223 -0.364 0.000 2.083 76 L HA -0.228 4.102 4.340 -0.017 0.000 0.209 76 L C 2.520 179.308 176.870 -0.137 0.000 1.083 76 L CA 1.654 56.357 54.840 -0.228 0.000 0.752 76 L CB -0.463 41.519 42.059 -0.129 0.000 0.899 76 L HN 0.329 nan 8.230 nan 0.000 0.433 77 M N -0.753 118.777 119.600 -0.117 0.000 2.229 77 M HA -0.181 4.288 4.480 -0.017 0.000 0.264 77 M C 2.141 178.434 176.300 -0.012 0.000 1.063 77 M CA 1.549 56.824 55.300 -0.043 0.000 1.114 77 M CB -0.204 32.381 32.600 -0.026 0.000 1.387 77 M HN 0.267 nan 8.290 nan 0.000 0.420 78 L N -1.505 119.670 121.223 -0.080 0.000 2.240 78 L HA -0.141 4.188 4.340 -0.017 0.000 0.211 78 L C 1.197 178.214 176.870 0.244 0.000 1.106 78 L CA 0.542 55.410 54.840 0.046 0.000 0.793 78 L CB -0.360 41.655 42.059 -0.073 0.000 0.927 78 L HN 0.265 nan 8.230 nan 0.000 0.446 79 Y N 0.308 120.621 120.300 0.021 0.000 2.583 79 Y HA 0.261 4.801 4.550 -0.018 0.000 0.294 79 Y C 0.512 176.425 175.900 0.021 0.000 1.170 79 Y CA -0.731 57.381 58.100 0.020 0.000 1.265 79 Y CB -0.709 37.743 38.460 -0.012 0.000 1.119 79 Y HN 0.048 nan 8.280 nan 0.000 0.522 80 K N 0.562 121.062 120.400 0.166 0.000 2.203 80 K HA 0.424 4.734 4.320 -0.017 0.000 0.251 80 K C -2.703 173.947 176.600 0.083 0.000 0.944 80 K CA -1.968 54.380 56.287 0.100 0.000 0.829 80 K CB 1.309 33.851 32.500 0.069 0.000 1.125 80 K HN -0.158 nan 8.250 nan 0.000 0.430 81 P HA 0.003 nan 4.420 nan 0.000 0.269 81 P C 0.171 177.497 177.300 0.044 0.000 1.209 81 P CA -0.101 63.028 63.100 0.049 0.000 0.776 81 P CB 0.684 32.407 31.700 0.039 0.000 0.876 82 R N 3.198 123.720 120.500 0.035 0.000 2.094 82 R HA -0.253 4.077 4.340 -0.017 0.000 0.239 82 R C 1.811 178.128 176.300 0.029 0.000 1.137 82 R CA 2.362 58.475 56.100 0.023 0.000 0.943 82 R CB -1.026 29.283 30.300 0.015 0.000 0.850 82 R HN 0.527 nan 8.270 nan 0.000 0.433 83 A N 0.412 123.255 122.820 0.039 0.000 1.908 83 A HA -0.252 4.058 4.320 -0.017 0.000 0.218 83 A C 2.104 179.723 177.584 0.058 0.000 1.181 83 A CA 1.704 53.770 52.037 0.049 0.000 0.627 83 A CB -0.625 18.407 19.000 0.054 0.000 0.818 83 A HN 0.552 nan 8.150 nan 0.000 0.445 84 Q N -0.619 119.209 119.800 0.046 0.000 2.050 84 Q HA -0.147 4.183 4.340 -0.017 0.000 0.202 84 Q C 1.903 177.940 176.000 0.063 0.000 0.980 84 Q CA 1.808 57.637 55.803 0.044 0.000 0.840 84 Q CB -0.497 28.258 28.738 0.028 0.000 0.898 84 Q HN 0.541 nan 8.270 nan 0.000 0.424 85 L N -0.175 121.079 121.223 0.052 0.000 2.012 85 L HA -0.168 4.161 4.340 -0.017 0.000 0.210 85 L C 1.977 178.882 176.870 0.058 0.000 1.073 85 L CA 1.814 56.682 54.840 0.048 0.000 0.748 85 L CB -0.637 41.440 42.059 0.030 0.000 0.891 85 L HN 0.397 nan 8.230 nan 0.000 0.431 86 L N -1.510 119.745 121.223 0.054 0.000 2.042 86 L HA -0.293 4.036 4.340 -0.017 0.000 0.210 86 L C 2.634 179.583 176.870 0.132 0.000 1.076 86 L CA 1.556 56.433 54.840 0.061 0.000 0.749 86 L CB -1.009 41.073 42.059 0.039 0.000 0.893 86 L HN 0.404 nan 8.230 nan 0.000 0.432 87 C N 0.000 119.417 119.300 0.195 0.000 2.429 87 C HA -0.130 4.319 4.460 -0.017 0.000 0.277 87 C C 2.674 177.886 174.990 0.369 0.000 1.262 87 C CA 0.658 59.903 59.018 0.378 0.000 1.733 87 C CB -0.758 27.185 27.740 0.338 0.000 2.010 87 C HN 0.517 nan 8.230 nan 0.000 0.483 88 E N 0.643 120.985 120.200 0.236 0.000 2.110 88 E HA -0.172 4.168 4.350 -0.017 0.000 0.193 88 E C 2.034 178.698 176.600 0.106 0.000 0.988 88 E CA 1.007 57.517 56.400 0.183 0.000 0.804 88 E CB -0.207 29.565 29.700 0.120 0.000 0.745 88 E HN 0.637 nan 8.360 nan 0.000 0.458 89 L N 0.564 121.841 121.223 0.091 0.000 2.056 89 L HA -0.175 4.154 4.340 -0.017 0.000 0.207 89 L C 2.438 179.339 176.870 0.051 0.000 1.078 89 L CA 0.929 55.800 54.840 0.050 0.000 0.749 89 L CB -0.327 41.751 42.059 0.032 0.000 0.901 89 L HN 0.148 nan 8.230 nan 0.000 0.433 90 I N -0.463 120.164 120.570 0.094 0.000 2.226 90 I HA -0.290 3.869 4.170 -0.017 0.000 0.245 90 I C 2.806 178.973 176.117 0.084 0.000 1.100 90 I CA 0.966 62.310 61.300 0.074 0.000 1.374 90 I CB -0.243 37.786 38.000 0.047 0.000 1.057 90 I HN 0.210 nan 8.210 nan 0.000 0.413 91 R N 1.608 122.182 120.500 0.123 0.000 2.083 91 R HA -0.132 4.197 4.340 -0.017 0.000 0.237 91 R C 2.229 178.473 176.300 -0.094 0.000 1.137 91 R CA 1.955 57.987 56.100 -0.114 0.000 0.951 91 R CB -1.249 28.730 30.300 -0.535 0.000 0.851 91 R HN 0.345 nan 8.270 nan 0.000 0.434 92 G N -0.666 108.107 108.800 -0.047 0.000 2.450 92 G HA2 -0.236 3.714 3.960 -0.017 0.000 0.220 92 G HA3 -0.236 3.714 3.960 -0.017 0.000 0.220 92 G C 1.423 176.304 174.900 -0.032 0.000 1.130 92 G CA 0.789 45.866 45.100 -0.038 0.000 0.760 92 G HN 0.510 nan 8.290 nan 0.000 0.557 93 A N 0.024 122.832 122.820 -0.021 0.000 2.169 93 A HA 0.256 4.565 4.320 -0.017 0.000 0.212 93 A C 2.321 179.896 177.584 -0.016 0.000 1.153 93 A CA 2.093 54.117 52.037 -0.021 0.000 0.756 93 A CB -0.188 18.801 19.000 -0.018 0.000 0.813 93 A HN 0.500 nan 8.150 nan 0.000 0.471 94 T N -3.211 111.332 114.554 -0.017 0.000 2.954 94 T HA 0.132 4.471 4.350 -0.017 0.000 0.252 94 T C 0.786 175.475 174.700 -0.019 0.000 0.983 94 T CA 0.105 62.199 62.100 -0.009 0.000 0.941 94 T CB -0.204 68.664 68.868 0.001 0.000 1.141 94 T HN 0.319 nan 8.240 nan 0.000 0.500 95 K N 2.958 123.332 120.400 -0.042 0.000 2.451 95 K HA 0.453 4.762 4.320 -0.017 0.000 0.280 95 K C 0.885 177.466 176.600 -0.031 0.000 1.020 95 K CA 0.905 57.162 56.287 -0.051 0.000 1.008 95 K CB -0.262 32.189 32.500 -0.082 0.000 0.917 95 K HN 0.654 nan 8.250 nan 0.000 0.478 96 G N 2.494 111.280 108.800 -0.023 0.000 2.584 96 G HA2 -0.231 3.718 3.960 -0.017 0.000 0.229 96 G HA3 -0.231 3.718 3.960 -0.017 0.000 0.229 96 G C 0.726 175.621 174.900 -0.008 0.000 1.320 96 G CA 0.927 46.018 45.100 -0.016 0.000 0.891 96 G HN 0.982 nan 8.290 nan 0.000 0.573 97 A N -0.405 122.410 122.820 -0.008 0.000 1.855 97 A HA 0.473 4.783 4.320 -0.017 0.000 0.215 97 A C 2.189 179.774 177.584 0.002 0.000 1.191 97 A CA 2.730 54.766 52.037 -0.002 0.000 0.613 97 A CB -1.020 17.978 19.000 -0.004 0.000 0.829 97 A HN 2.409 nan 8.150 nan 0.000 0.442 98 G N -1.955 106.843 108.800 -0.003 0.000 2.535 98 G HA2 0.485 4.435 3.960 -0.017 0.000 0.282 98 G HA3 0.485 4.435 3.960 -0.017 0.000 0.282 98 G C -0.571 174.331 174.900 0.003 0.000 1.350 98 G CA 0.350 45.449 45.100 -0.001 0.000 1.039 98 G HN 0.305 nan 8.290 nan 0.000 0.509 99 T N -0.090 114.467 114.554 0.005 0.000 2.916 99 T HA 0.311 4.650 4.350 -0.017 0.000 0.298 99 T C -1.325 173.362 174.700 -0.021 0.000 1.031 99 T CA -0.433 61.672 62.100 0.008 0.000 0.993 99 T CB 1.923 70.820 68.868 0.049 0.000 1.045 99 T HN 0.429 nan 8.240 nan 0.000 0.454 100 D N 2.118 122.497 120.400 -0.035 0.000 2.522 100 D HA 0.229 4.859 4.640 -0.017 0.000 0.218 100 D C 0.896 177.138 176.300 -0.096 0.000 1.149 100 D CA -0.384 53.573 54.000 -0.071 0.000 0.981 100 D CB 0.708 41.470 40.800 -0.064 0.000 1.041 100 D HN 0.429 nan 8.370 nan 0.000 0.518 101 E N 1.659 121.770 120.200 -0.149 0.000 2.110 101 E HA -0.166 4.174 4.350 -0.017 0.000 0.193 101 E C 1.668 178.074 176.600 -0.324 0.000 0.988 101 E CA 1.175 57.420 56.400 -0.259 0.000 0.804 101 E CB 0.169 29.549 29.700 -0.534 0.000 0.745 101 E HN 0.417 nan 8.360 nan 0.000 0.458 102 K N 0.013 120.224 120.400 -0.315 0.000 2.063 102 K HA -0.158 4.152 4.320 -0.017 0.000 0.208 102 K C 2.347 178.854 176.600 -0.156 0.000 1.048 102 K CA 1.294 57.408 56.287 -0.289 0.000 0.928 102 K CB -0.497 31.817 32.500 -0.310 0.000 0.713 102 K HN 0.234 nan 8.250 nan 0.000 0.442 103 C N 1.291 120.521 119.300 -0.116 0.000 2.429 103 C HA -0.059 4.391 4.460 -0.017 0.000 0.277 103 C C 2.460 177.432 174.990 -0.030 0.000 1.262 103 C CA 0.571 59.555 59.018 -0.057 0.000 1.733 103 C CB -0.942 26.769 27.740 -0.048 0.000 2.010 103 C HN 0.389 nan 8.230 nan 0.000 0.483 104 L N 0.320 121.524 121.223 -0.032 0.000 2.046 104 L HA -0.108 4.221 4.340 -0.017 0.000 0.208 104 L C 2.659 179.538 176.870 0.015 0.000 1.077 104 L CA 1.316 56.158 54.840 0.002 0.000 0.747 104 L CB -0.738 41.346 42.059 0.042 0.000 0.896 104 L HN 0.239 nan 8.230 nan 0.000 0.432 105 V N -0.194 119.723 119.914 0.005 0.000 2.295 105 V HA -0.294 3.816 4.120 -0.017 0.000 0.246 105 V C 2.130 178.256 176.094 0.053 0.000 1.049 105 V CA 1.952 64.276 62.300 0.040 0.000 1.024 105 V CB -0.515 31.332 31.823 0.040 0.000 0.648 105 V HN 0.421 nan 8.190 nan 0.000 0.447 106 D N -0.136 120.311 120.400 0.078 0.000 2.149 106 D HA -0.130 4.500 4.640 -0.017 0.000 0.198 106 D C 2.096 178.426 176.300 0.050 0.000 0.990 106 D CA 1.273 55.336 54.000 0.105 0.000 0.839 106 D CB -0.240 40.618 40.800 0.097 0.000 0.948 106 D HN 0.333 nan 8.370 nan 0.000 0.460 107 V N 0.562 120.483 119.914 0.012 0.000 2.273 107 V HA -0.127 3.983 4.120 -0.017 0.000 0.242 107 V C 2.589 178.644 176.094 -0.065 0.000 1.035 107 V CA 0.933 63.223 62.300 -0.017 0.000 1.013 107 V CB -0.402 31.413 31.823 -0.013 0.000 0.652 107 V HN 0.146 nan 8.190 nan 0.000 0.452 108 L N -0.477 120.711 121.223 -0.059 0.000 2.201 108 L HA -0.077 4.253 4.340 -0.017 0.000 0.212 108 L C 2.026 178.805 176.870 -0.151 0.000 1.105 108 L CA 1.208 55.998 54.840 -0.084 0.000 0.775 108 L CB -0.278 41.754 42.059 -0.045 0.000 0.913 108 L HN 0.310 nan 8.230 nan 0.000 0.440 109 L N -0.883 120.238 121.223 -0.170 0.000 2.592 109 L HA 0.045 4.375 4.340 -0.017 0.000 0.227 109 L C 1.370 177.903 176.870 -0.562 0.000 1.127 109 L CA 0.541 55.234 54.840 -0.244 0.000 0.884 109 L CB -0.295 41.673 42.059 -0.152 0.000 1.065 109 L HN 0.324 nan 8.230 nan 0.000 0.457 110 T N -2.524 111.639 114.554 -0.652 0.000 3.288 110 T HA 0.351 4.691 4.350 -0.017 0.000 0.293 110 T C 0.127 174.228 174.700 -0.999 0.000 1.008 110 T CA -0.437 61.001 62.100 -1.103 0.000 0.929 110 T CB -0.324 68.377 68.868 -0.278 0.000 1.152 110 T HN 0.157 nan 8.240 nan 0.000 0.517 111 I N -2.165 117.927 120.570 -0.798 0.000 2.740 111 I HA 0.752 4.911 4.170 -0.017 0.000 0.303 111 I C -0.483 175.583 176.117 -0.084 0.000 1.044 111 I CA -1.325 59.802 61.300 -0.288 0.000 1.064 111 I CB 1.810 39.723 38.000 -0.145 0.000 1.249 111 I HN -0.217 nan 8.210 nan 0.000 0.433 112 E N 2.793 123.035 120.200 0.069 0.000 2.408 112 E HA 0.104 4.443 4.350 -0.017 0.000 0.259 112 E C 0.967 177.521 176.600 -0.078 0.000 1.110 112 E CA 0.001 56.442 56.400 0.068 0.000 0.929 112 E CB 0.842 30.485 29.700 -0.096 0.000 0.971 112 E HN 0.742 nan 8.360 nan 0.000 0.438 113 T N 0.718 115.289 114.554 0.027 0.000 2.720 113 T HA -0.233 4.107 4.350 -0.017 0.000 0.268 113 T C 1.611 176.323 174.700 0.019 0.000 1.037 113 T CA 2.089 64.210 62.100 0.035 0.000 1.144 113 T CB -0.497 68.419 68.868 0.080 0.000 0.864 113 T HN 0.670 nan 8.240 nan 0.000 0.444 114 H N 1.283 120.391 119.070 0.063 0.000 2.422 114 H HA 0.028 4.585 4.556 0.002 0.000 0.298 114 H C 2.130 177.489 175.328 0.051 0.000 1.098 114 H CA 1.694 57.772 56.048 0.050 0.000 1.315 114 H CB -0.409 29.379 29.762 0.044 0.000 1.382 114 H HN 0.357 nan 8.280 nan 0.000 0.523 115 E N 0.845 120.787 120.200 -0.430 0.000 2.107 115 E HA -0.059 4.280 4.350 -0.017 0.000 0.191 115 E C 2.184 178.745 176.600 -0.066 0.000 0.982 115 E CA 1.001 57.273 56.400 -0.213 0.000 0.809 115 E CB -0.173 29.364 29.700 -0.273 0.000 0.756 115 E HN 0.386 nan 8.360 nan 0.000 0.459 116 V N 0.573 120.449 119.914 -0.063 0.000 2.343 116 V HA -0.232 3.877 4.120 -0.017 0.000 0.247 116 V C 2.500 178.605 176.094 0.018 0.000 1.051 116 V CA 2.101 64.390 62.300 -0.018 0.000 1.036 116 V CB -0.505 31.309 31.823 -0.016 0.000 0.654 116 V HN 0.233 nan 8.190 nan 0.000 0.451 117 R N -0.206 120.313 120.500 0.033 0.000 2.083 117 R HA -0.230 4.100 4.340 -0.017 0.000 0.237 117 R C 2.472 178.811 176.300 0.064 0.000 1.137 117 R CA 2.084 58.216 56.100 0.053 0.000 0.951 117 R CB -0.254 30.088 30.300 0.070 0.000 0.851 117 R HN 0.690 nan 8.270 nan 0.000 0.434 118 E N 0.667 120.911 120.200 0.073 0.000 2.077 118 E HA -0.197 4.143 4.350 -0.017 0.000 0.193 118 E C 1.961 178.611 176.600 0.084 0.000 0.989 118 E CA 1.642 58.091 56.400 0.081 0.000 0.800 118 E CB -0.165 29.591 29.700 0.094 0.000 0.746 118 E HN 0.567 nan 8.360 nan 0.000 0.452 119 I N -2.017 118.600 120.570 0.079 0.000 2.761 119 I HA -0.076 4.084 4.170 -0.017 0.000 0.261 119 I C 2.194 178.404 176.117 0.155 0.000 1.198 119 I CA 0.463 61.831 61.300 0.114 0.000 1.482 119 I CB -0.185 37.877 38.000 0.103 0.000 1.100 119 I HN -0.074 nan 8.210 nan 0.000 0.445 120 R N 1.195 121.761 120.500 0.110 0.000 2.083 120 R HA -0.163 4.166 4.340 -0.017 0.000 0.237 120 R C 2.362 178.771 176.300 0.182 0.000 1.137 120 R CA 2.169 58.343 56.100 0.123 0.000 0.951 120 R CB -0.430 29.911 30.300 0.068 0.000 0.851 120 R HN 0.574 nan 8.270 nan 0.000 0.434 121 Q N 0.148 120.032 119.800 0.141 0.000 2.049 121 Q HA -0.121 4.209 4.340 -0.017 0.000 0.198 121 Q C 2.152 178.258 176.000 0.177 0.000 0.971 121 Q CA 0.936 56.827 55.803 0.147 0.000 0.833 121 Q CB -0.134 28.661 28.738 0.094 0.000 0.896 121 Q HN 0.158 nan 8.270 nan 0.000 0.434 122 L N -0.134 121.173 121.223 0.139 0.000 2.046 122 L HA -0.197 4.133 4.340 -0.017 0.000 0.208 122 L C 2.106 179.024 176.870 0.080 0.000 1.077 122 L CA 1.728 56.620 54.840 0.088 0.000 0.747 122 L CB -0.672 41.428 42.059 0.068 0.000 0.896 122 L HN 0.187 nan 8.230 nan 0.000 0.432 123 Y N -1.338 119.015 120.300 0.087 0.000 2.128 123 Y HA -0.372 4.167 4.550 -0.018 0.000 0.284 123 Y C 2.564 178.548 175.900 0.140 0.000 1.154 123 Y CA 2.376 60.566 58.100 0.151 0.000 1.149 123 Y CB -0.557 38.028 38.460 0.208 0.000 0.976 123 Y HN 0.376 nan 8.280 nan 0.000 0.505 124 Y N 0.467 120.891 120.300 0.207 0.000 2.181 124 Y HA -0.299 4.241 4.550 -0.017 0.000 0.288 124 Y C 2.370 178.264 175.900 -0.010 0.000 1.146 124 Y CA 1.887 60.060 58.100 0.121 0.000 1.164 124 Y CB -0.277 38.251 38.460 0.114 0.000 0.982 124 Y HN 0.145 nan 8.280 nan 0.000 0.515 125 Q N 0.257 120.046 119.800 -0.018 0.000 2.124 125 Q HA -0.158 4.171 4.340 -0.017 0.000 0.202 125 Q C 2.345 178.162 176.000 -0.306 0.000 0.977 125 Q CA 1.675 57.394 55.803 -0.140 0.000 0.850 125 Q CB -0.442 28.274 28.738 -0.037 0.000 0.901 125 Q HN 0.570 nan 8.270 nan 0.000 0.429 126 L N -1.606 119.339 121.223 -0.463 0.000 2.162 126 L HA -0.092 4.237 4.340 -0.017 0.000 0.205 126 L C 1.226 177.589 176.870 -0.846 0.000 1.086 126 L CA 0.915 55.284 54.840 -0.786 0.000 0.778 126 L CB -0.053 41.233 42.059 -1.289 0.000 0.928 126 L HN 0.164 nan 8.230 nan 0.000 0.446 127 Y N -2.280 117.801 120.300 -0.365 0.000 2.471 127 Y HA 0.189 4.729 4.550 -0.018 0.000 0.249 127 Y C 0.956 176.689 175.900 -0.277 0.000 1.116 127 Y CA -0.798 57.096 58.100 -0.342 0.000 1.240 127 Y CB -0.095 38.055 38.460 -0.517 0.000 1.251 127 Y HN 0.137 nan 8.280 nan 0.000 0.527 128 N N 1.039 119.546 118.700 -0.322 0.000 2.741 128 N HA -0.191 4.539 4.740 -0.017 0.000 0.250 128 N C -1.615 173.822 175.510 -0.121 0.000 1.115 128 N CA 1.151 53.922 53.050 -0.464 0.000 0.724 128 N CB -0.859 37.481 38.487 -0.244 0.000 1.090 128 N HN 0.242 nan 8.380 nan 0.000 0.558 129 D N -0.925 119.532 120.400 0.094 0.000 2.527 129 D HA 0.307 4.936 4.640 -0.017 0.000 0.233 129 D C -0.367 176.237 176.300 0.507 0.000 1.063 129 D CA -0.348 53.840 54.000 0.313 0.000 0.880 129 D CB 1.607 42.611 40.800 0.341 0.000 1.457 129 D HN 0.170 nan 8.370 nan 0.000 0.475 130 S N 0.995 116.918 115.700 0.371 0.000 2.499 130 S HA 0.130 4.589 4.470 -0.017 0.000 0.275 130 S C 1.316 176.000 174.600 0.141 0.000 1.257 130 S CA -0.611 57.751 58.200 0.270 0.000 1.050 130 S CB 0.416 63.701 63.200 0.142 0.000 0.937 130 S HN 0.513 nan 8.310 nan 0.000 0.490 131 L N 5.580 126.817 121.223 0.024 0.000 2.017 131 L HA 0.086 4.416 4.340 -0.017 0.000 0.208 131 L C 2.329 179.084 176.870 -0.191 0.000 1.073 131 L CA 2.125 56.742 54.840 -0.371 0.000 0.745 131 L CB -1.128 40.718 42.059 -0.356 0.000 0.894 131 L HN 0.891 nan 8.230 nan 0.000 0.432 132 G N -0.806 107.949 108.800 -0.075 0.000 2.440 132 G HA2 -0.295 3.655 3.960 -0.017 0.000 0.218 132 G HA3 -0.295 3.655 3.960 -0.017 0.000 0.218 132 G C 1.112 175.996 174.900 -0.027 0.000 1.154 132 G CA 1.001 46.075 45.100 -0.043 0.000 0.767 132 G HN 0.399 nan 8.290 nan 0.000 0.552 133 D N -0.008 120.391 120.400 -0.002 0.000 2.117 133 D HA -0.052 4.578 4.640 -0.017 0.000 0.198 133 D C 2.784 179.091 176.300 0.012 0.000 0.982 133 D CA 0.507 54.517 54.000 0.017 0.000 0.828 133 D CB -0.356 40.472 40.800 0.046 0.000 0.967 133 D HN 0.195 nan 8.370 nan 0.000 0.464 134 V N 0.564 120.480 119.914 0.003 0.000 2.343 134 V HA -0.185 3.924 4.120 -0.017 0.000 0.247 134 V C 2.601 178.687 176.094 -0.013 0.000 1.051 134 V CA 0.955 63.257 62.300 0.004 0.000 1.036 134 V CB -0.344 31.483 31.823 0.008 0.000 0.654 134 V HN 0.056 nan 8.190 nan 0.000 0.451 135 V N -0.069 119.818 119.914 -0.044 0.000 2.295 135 V HA -0.263 3.847 4.120 -0.017 0.000 0.246 135 V C 2.556 178.656 176.094 0.010 0.000 1.049 135 V CA 2.444 64.734 62.300 -0.016 0.000 1.024 135 V CB -0.735 31.068 31.823 -0.033 0.000 0.648 135 V HN 0.484 nan 8.190 nan 0.000 0.447 136 R N 0.305 120.802 120.500 -0.005 0.000 2.075 136 R HA -0.203 4.126 4.340 -0.017 0.000 0.232 136 R C 2.430 178.730 176.300 0.001 0.000 1.126 136 R CA 1.975 58.070 56.100 -0.008 0.000 0.963 136 R CB -0.255 30.038 30.300 -0.012 0.000 0.858 136 R HN 0.495 nan 8.270 nan 0.000 0.435 137 K N 0.042 120.448 120.400 0.011 0.000 2.103 137 K HA -0.165 4.145 4.320 -0.017 0.000 0.207 137 K C 1.034 177.651 176.600 0.028 0.000 1.048 137 K CA 2.071 58.368 56.287 0.018 0.000 0.930 137 K CB 0.056 32.569 32.500 0.022 0.000 0.716 137 K HN 0.194 nan 8.250 nan 0.000 0.444 138 D N -0.308 120.115 120.400 0.039 0.000 2.213 138 D HA -0.042 4.588 4.640 -0.017 0.000 0.205 138 D C 1.653 178.012 176.300 0.099 0.000 0.961 138 D CA 0.802 54.839 54.000 0.061 0.000 0.853 138 D CB -0.021 40.813 40.800 0.057 0.000 0.967 138 D HN 0.289 nan 8.370 nan 0.000 0.496 139 C N -0.083 119.275 119.300 0.097 0.000 2.735 139 C HA 0.516 4.966 4.460 -0.017 0.000 0.271 139 C C 1.467 176.461 174.990 0.005 0.000 1.281 139 C CA 0.213 59.310 59.018 0.132 0.000 1.719 139 C CB -0.515 27.307 27.740 0.136 0.000 2.024 139 C HN 0.507 nan 8.230 nan 0.000 0.566 140 G N 1.120 109.908 108.800 -0.020 0.000 2.698 140 G HA2 -0.233 3.717 3.960 -0.017 0.000 0.233 140 G HA3 -0.233 3.717 3.960 -0.017 0.000 0.233 140 G C -0.348 174.470 174.900 -0.137 0.000 1.352 140 G CA 0.489 45.547 45.100 -0.070 0.000 0.879 140 G HN 0.405 nan 8.290 nan 0.000 0.567 141 D N -1.305 119.000 120.400 -0.158 0.000 2.785 141 D HA 0.264 4.894 4.640 -0.017 0.000 0.324 141 D C 1.290 177.467 176.300 -0.205 0.000 1.523 141 D CA 0.449 54.348 54.000 -0.168 0.000 0.789 141 D CB 0.031 40.773 40.800 -0.097 0.000 1.171 141 D HN 0.511 nan 8.370 nan 0.000 0.447 142 K N -0.658 119.554 120.400 -0.313 0.000 2.121 142 K HA 0.058 4.368 4.320 -0.017 0.000 0.203 142 K C -0.075 176.256 176.600 -0.447 0.000 1.041 142 K CA 0.203 56.250 56.287 -0.401 0.000 0.969 142 K CB 0.176 32.342 32.500 -0.557 0.000 0.799 142 K HN 0.067 nan 8.250 nan 0.000 0.456 143 Y N 1.267 121.382 120.300 -0.308 0.000 2.397 143 Y HA -0.045 4.494 4.550 -0.018 0.000 0.335 143 Y C 1.760 177.449 175.900 -0.353 0.000 1.213 143 Y CA -0.721 57.163 58.100 -0.360 0.000 1.391 143 Y CB 0.569 38.630 38.460 -0.665 0.000 1.293 143 Y HN 0.048 nan 8.280 nan 0.000 0.557 144 M N 2.330 121.959 119.600 0.049 0.000 2.149 144 M HA -0.249 4.221 4.480 -0.017 0.000 0.261 144 M C 2.062 178.456 176.300 0.157 0.000 1.064 144 M CA 1.497 56.874 55.300 0.129 0.000 1.102 144 M CB -0.980 31.733 32.600 0.188 0.000 1.369 144 M HN 0.938 nan 8.290 nan 0.000 0.408 145 W N 0.476 121.874 121.300 0.164 0.000 2.374 145 W HA -0.008 4.641 4.660 -0.019 0.000 0.288 145 W C 1.834 178.370 176.519 0.027 0.000 1.218 145 W CA 1.117 58.482 57.345 0.033 0.000 1.245 145 W CB -1.318 28.148 29.460 0.009 0.000 1.126 145 W HN 0.199 nan 8.180 nan 0.000 0.545 146 A N 1.837 124.209 122.820 -0.748 0.000 1.897 146 A HA -0.131 4.179 4.320 -0.017 0.000 0.215 146 A C 2.168 179.607 177.584 -0.241 0.000 1.181 146 A CA 1.741 53.374 52.037 -0.674 0.000 0.620 146 A CB -0.712 17.688 19.000 -1.001 0.000 0.821 146 A HN 0.276 nan 8.150 nan 0.000 0.443 147 K N -0.737 119.559 120.400 -0.174 0.000 2.103 147 K HA -0.139 4.171 4.320 -0.017 0.000 0.207 147 K C 1.910 178.511 176.600 0.001 0.000 1.048 147 K CA 1.424 57.682 56.287 -0.047 0.000 0.930 147 K CB -0.380 32.131 32.500 0.019 0.000 0.716 147 K HN 0.397 nan 8.250 nan 0.000 0.444 148 L N 1.884 123.105 121.223 -0.003 0.000 2.005 148 L HA -0.119 4.210 4.340 -0.017 0.000 0.207 148 L C 2.100 178.946 176.870 -0.039 0.000 1.072 148 L CA 1.414 56.219 54.840 -0.057 0.000 0.744 148 L CB -0.414 41.447 42.059 -0.329 0.000 0.895 148 L HN 0.238 nan 8.230 nan 0.000 0.433 149 I N -2.818 117.749 120.570 -0.005 0.000 2.394 149 I HA -0.168 3.992 4.170 -0.017 0.000 0.251 149 I C 1.966 178.086 176.117 0.006 0.000 1.136 149 I CA 1.423 62.734 61.300 0.018 0.000 1.425 149 I CB -0.781 37.274 38.000 0.091 0.000 1.079 149 I HN 0.253 nan 8.210 nan 0.000 0.425 150 N N 2.204 120.902 118.700 -0.004 0.000 2.120 150 N HA -0.110 4.620 4.740 -0.017 0.000 0.188 150 N C 2.076 177.588 175.510 0.004 0.000 1.024 150 N CA 1.926 54.971 53.050 -0.008 0.000 0.852 150 N CB -0.424 38.049 38.487 -0.023 0.000 1.003 150 N HN 0.578 nan 8.380 nan 0.000 0.424 151 A N 0.698 123.528 122.820 0.016 0.000 1.902 151 A HA -0.067 4.243 4.320 -0.017 0.000 0.217 151 A C 2.521 180.124 177.584 0.032 0.000 1.181 151 A CA 1.254 53.312 52.037 0.035 0.000 0.623 151 A CB -0.727 18.310 19.000 0.063 0.000 0.818 151 A HN 0.107 nan 8.150 nan 0.000 0.443 152 V N -0.178 119.747 119.914 0.019 0.000 2.358 152 V HA -0.215 3.894 4.120 -0.017 0.000 0.246 152 V C 3.043 179.139 176.094 0.003 0.000 1.047 152 V CA 1.812 64.119 62.300 0.012 0.000 1.035 152 V CB -1.174 30.643 31.823 -0.011 0.000 0.658 152 V HN 0.605 nan 8.190 nan 0.000 0.452 153 A N 0.498 123.314 122.820 -0.006 0.000 1.978 153 A HA -0.210 4.099 4.320 -0.017 0.000 0.220 153 A C 2.301 179.881 177.584 -0.006 0.000 1.170 153 A CA 2.512 54.539 52.037 -0.017 0.000 0.636 153 A CB -0.622 18.360 19.000 -0.030 0.000 0.810 153 A HN 0.654 nan 8.150 nan 0.000 0.448 154 T N -4.698 109.859 114.554 0.005 0.000 3.010 154 T HA 0.471 4.811 4.350 -0.017 0.000 0.257 154 T C 0.900 175.613 174.700 0.021 0.000 1.020 154 T CA 0.574 62.680 62.100 0.011 0.000 0.938 154 T CB 0.305 69.179 68.868 0.010 0.000 1.049 154 T HN 0.446 nan 8.240 nan 0.000 0.522 155 G N 0.150 108.967 108.800 0.028 0.000 2.828 155 G HA2 0.615 4.565 3.960 -0.017 0.000 0.244 155 G HA3 0.615 4.565 3.960 -0.017 0.000 0.244 155 G C -1.604 173.322 174.900 0.043 0.000 1.365 155 G CA -0.422 44.702 45.100 0.040 0.000 1.041 155 G HN 0.248 nan 8.290 nan 0.000 0.560 156 D N -1.586 118.846 120.400 0.053 0.000 2.570 156 D HA 0.453 5.083 4.640 -0.017 0.000 0.244 156 D C -0.820 175.521 176.300 0.068 0.000 1.178 156 D CA -0.624 53.410 54.000 0.055 0.000 0.881 156 D CB 2.048 42.876 40.800 0.048 0.000 1.453 156 D HN 0.230 nan 8.370 nan 0.000 0.447 157 R N 1.491 122.032 120.500 0.069 0.000 2.310 157 R HA 0.457 4.786 4.340 -0.017 0.000 0.324 157 R C -0.373 175.957 176.300 0.050 0.000 0.955 157 R CA -0.849 55.296 56.100 0.075 0.000 0.830 157 R CB 1.238 31.589 30.300 0.086 0.000 1.154 157 R HN 0.387 nan 8.270 nan 0.000 0.458 158 I N 0.444 121.034 120.570 0.033 0.000 2.569 158 I HA 0.612 4.772 4.170 -0.017 0.000 0.296 158 I C -2.775 173.321 176.117 -0.035 0.000 1.028 158 I CA -3.454 57.850 61.300 0.007 0.000 1.082 158 I CB 1.277 39.284 38.000 0.013 0.000 1.264 158 I HN 0.312 nan 8.210 nan 0.000 0.429 159 P HA 0.380 nan 4.420 nan 0.000 0.267 159 P C -0.771 176.474 177.300 -0.092 0.000 1.200 159 P CA 0.003 63.061 63.100 -0.070 0.000 0.772 159 P CB 0.532 32.207 31.700 -0.042 0.000 0.855 160 R N 0.898 121.315 120.500 -0.137 0.000 2.837 160 R HA 0.402 4.731 4.340 -0.017 0.000 0.271 160 R C -0.567 175.681 176.300 -0.087 0.000 0.993 160 R CA -0.873 55.148 56.100 -0.132 0.000 0.931 160 R CB 1.280 31.428 30.300 -0.253 0.000 1.206 160 R HN 0.491 nan 8.270 nan 0.000 0.474 161 D N -0.888 119.489 120.400 -0.040 0.000 2.388 161 D HA 0.133 4.763 4.640 -0.017 0.000 0.254 161 D C 0.447 176.751 176.300 0.006 0.000 1.111 161 D CA -0.539 53.457 54.000 -0.007 0.000 0.993 161 D CB 0.659 41.473 40.800 0.023 0.000 1.118 161 D HN 0.311 nan 8.370 nan 0.000 0.502 162 T N -1.012 113.557 114.554 0.024 0.000 2.759 162 T HA -0.236 4.103 4.350 -0.017 0.000 0.269 162 T C 1.436 176.168 174.700 0.054 0.000 1.042 162 T CA 1.945 64.063 62.100 0.030 0.000 1.140 162 T CB -0.660 68.226 68.868 0.029 0.000 0.864 162 T HN 0.618 nan 8.240 nan 0.000 0.455 163 H N 1.433 120.501 119.070 -0.003 0.000 2.352 163 H HA -0.069 4.476 4.556 -0.019 0.000 0.299 163 H C 2.152 177.489 175.328 0.016 0.000 1.097 163 H CA 1.914 57.964 56.048 0.004 0.000 1.311 163 H CB -0.097 29.666 29.762 0.001 0.000 1.377 163 H HN 0.478 nan 8.280 nan 0.000 0.504 164 E N -0.534 119.656 120.200 -0.016 0.000 2.110 164 E HA -0.131 4.208 4.350 -0.017 0.000 0.193 164 E C 2.101 178.692 176.600 -0.016 0.000 0.988 164 E CA 0.980 57.352 56.400 -0.045 0.000 0.804 164 E CB -0.005 29.699 29.700 0.008 0.000 0.745 164 E HN 0.319 nan 8.360 nan 0.000 0.458 165 L N 1.384 122.613 121.223 0.009 0.000 2.046 165 L HA -0.181 4.149 4.340 -0.017 0.000 0.208 165 L C 2.220 179.111 176.870 0.034 0.000 1.077 165 L CA 1.566 56.456 54.840 0.084 0.000 0.747 165 L CB -0.422 41.682 42.059 0.075 0.000 0.896 165 L HN 0.047 nan 8.230 nan 0.000 0.432 166 E N -0.170 120.008 120.200 -0.036 0.000 2.085 166 E HA -0.239 4.101 4.350 -0.017 0.000 0.194 166 E C 2.070 178.620 176.600 -0.083 0.000 0.994 166 E CA 1.298 57.661 56.400 -0.062 0.000 0.801 166 E CB -0.139 29.512 29.700 -0.082 0.000 0.743 166 E HN 0.613 nan 8.360 nan 0.000 0.453 167 E N 0.723 120.827 120.200 -0.159 0.000 2.051 167 E HA -0.167 4.172 4.350 -0.017 0.000 0.192 167 E C 1.762 178.340 176.600 -0.037 0.000 0.991 167 E CA 1.100 57.425 56.400 -0.125 0.000 0.799 167 E CB -0.021 29.573 29.700 -0.177 0.000 0.748 167 E HN 0.170 nan 8.360 nan 0.000 0.449 168 D N 0.599 121.003 120.400 0.007 0.000 2.219 168 D HA -0.122 4.507 4.640 -0.017 0.000 0.205 168 D C 1.908 178.214 176.300 0.010 0.000 0.970 168 D CA 0.428 54.445 54.000 0.029 0.000 0.851 168 D CB -0.121 40.750 40.800 0.118 0.000 0.943 168 D HN 0.048 nan 8.370 nan 0.000 0.488 169 L N 0.559 121.809 121.223 0.045 0.000 2.017 169 L HA -0.145 4.185 4.340 -0.017 0.000 0.208 169 L C 2.215 179.160 176.870 0.125 0.000 1.073 169 L CA 1.346 56.250 54.840 0.106 0.000 0.745 169 L CB -0.530 41.591 42.059 0.103 0.000 0.894 169 L HN -0.127 nan 8.230 nan 0.000 0.432 170 V N -0.402 119.556 119.914 0.074 0.000 2.343 170 V HA -0.309 3.801 4.120 -0.017 0.000 0.247 170 V C 2.564 178.657 176.094 -0.003 0.000 1.051 170 V CA 2.013 64.352 62.300 0.064 0.000 1.036 170 V CB -0.554 31.285 31.823 0.028 0.000 0.654 170 V HN 0.432 nan 8.190 nan 0.000 0.451 171 L N -0.691 120.512 121.223 -0.033 0.000 2.056 171 L HA -0.135 4.195 4.340 -0.017 0.000 0.207 171 L C 2.529 179.297 176.870 -0.171 0.000 1.078 171 L CA 1.200 55.989 54.840 -0.084 0.000 0.749 171 L CB -0.574 41.440 42.059 -0.074 0.000 0.901 171 L HN 0.226 nan 8.230 nan 0.000 0.433 172 V N -0.069 119.732 119.914 -0.188 0.000 2.548 172 V HA -0.243 3.867 4.120 -0.017 0.000 0.249 172 V C 2.793 178.753 176.094 -0.223 0.000 1.055 172 V CA 1.561 63.648 62.300 -0.355 0.000 1.065 172 V CB -0.183 31.425 31.823 -0.358 0.000 0.681 172 V HN 0.427 nan 8.190 nan 0.000 0.462 173 R N 0.953 121.408 120.500 -0.074 0.000 2.083 173 R HA -0.168 4.162 4.340 -0.017 0.000 0.237 173 R C 2.370 178.574 176.300 -0.160 0.000 1.137 173 R CA 2.068 58.078 56.100 -0.150 0.000 0.951 173 R CB -0.763 29.276 30.300 -0.436 0.000 0.851 173 R HN 0.387 nan 8.270 nan 0.000 0.434 174 K N 0.243 120.564 120.400 -0.131 0.000 2.032 174 K HA -0.114 4.196 4.320 -0.017 0.000 0.209 174 K C 1.784 178.326 176.600 -0.097 0.000 1.048 174 K CA 1.829 58.055 56.287 -0.102 0.000 0.927 174 K CB -0.448 32.005 32.500 -0.078 0.000 0.712 174 K HN 0.273 nan 8.250 nan 0.000 0.441 175 A N 1.322 124.055 122.820 -0.145 0.000 1.902 175 A HA -0.118 4.191 4.320 -0.017 0.000 0.217 175 A C 2.328 179.920 177.584 0.013 0.000 1.181 175 A CA 1.486 53.460 52.037 -0.104 0.000 0.623 175 A CB -0.506 18.279 19.000 -0.358 0.000 0.818 175 A HN 0.366 nan 8.150 nan 0.000 0.443 176 I N -0.484 120.082 120.570 -0.008 0.000 2.361 176 I HA -0.233 3.927 4.170 -0.017 0.000 0.251 176 I C 2.384 178.498 176.117 -0.005 0.000 1.133 176 I CA 1.368 62.705 61.300 0.062 0.000 1.413 176 I CB -0.309 37.730 38.000 0.065 0.000 1.073 176 I HN 0.433 nan 8.210 nan 0.000 0.424 177 E N 0.062 120.236 120.200 -0.043 0.000 2.208 177 E HA -0.100 4.240 4.350 -0.017 0.000 0.193 177 E C 0.842 177.417 176.600 -0.041 0.000 0.988 177 E CA 0.966 57.334 56.400 -0.052 0.000 0.828 177 E CB 0.016 29.672 29.700 -0.074 0.000 0.763 177 E HN 0.497 nan 8.360 nan 0.000 0.478 178 T N -0.344 114.189 114.554 -0.036 0.000 2.845 178 T HA 0.211 4.551 4.350 -0.017 0.000 0.288 178 T C -0.126 174.547 174.700 -0.044 0.000 0.980 178 T CA -0.872 61.208 62.100 -0.034 0.000 1.071 178 T CB 1.855 70.706 68.868 -0.027 0.000 0.941 178 T HN -0.146 nan 8.240 nan 0.000 0.487 179 K N 2.300 122.673 120.400 -0.045 0.000 2.412 179 K HA 0.424 4.734 4.320 -0.017 0.000 0.284 179 K C 0.827 177.388 176.600 -0.065 0.000 1.046 179 K CA 0.775 57.029 56.287 -0.056 0.000 0.999 179 K CB -0.654 31.821 32.500 -0.042 0.000 0.941 179 K HN 1.204 nan 8.250 nan 0.000 0.474 180 G N 1.410 110.147 108.800 -0.104 0.000 2.733 180 G HA2 -0.218 3.732 3.960 -0.017 0.000 0.686 180 G HA3 -0.218 3.732 3.960 -0.017 0.000 0.686 180 G C -0.765 174.063 174.900 -0.120 0.000 1.373 180 G CA -0.615 44.415 45.100 -0.116 0.000 0.838 180 G HN 0.500 nan 8.290 nan 0.000 0.588 181 V N 3.595 123.426 119.914 -0.137 0.000 2.387 181 V HA 0.264 4.373 4.120 -0.017 0.000 0.260 181 V C 0.797 176.892 176.094 0.002 0.000 1.054 181 V CA -0.401 61.859 62.300 -0.067 0.000 0.967 181 V CB 0.923 32.697 31.823 -0.083 0.000 1.036 181 V HN 0.640 nan 8.190 nan 0.000 0.481 182 K N 4.367 124.782 120.400 0.025 0.000 2.168 182 K HA 0.175 4.484 4.320 -0.017 0.000 0.258 182 K C 1.388 178.012 176.600 0.040 0.000 1.010 182 K CA -0.430 55.870 56.287 0.022 0.000 0.929 182 K CB 0.877 33.384 32.500 0.012 0.000 0.998 182 K HN 0.693 nan 8.250 nan 0.000 0.479 183 K N 0.628 121.044 120.400 0.027 0.000 2.103 183 K HA -0.197 4.113 4.320 -0.017 0.000 0.207 183 K C 0.887 177.512 176.600 0.041 0.000 1.048 183 K CA 2.016 58.322 56.287 0.031 0.000 0.930 183 K CB -0.101 32.410 32.500 0.018 0.000 0.716 183 K HN 0.608 nan 8.250 nan 0.000 0.444 184 D N 1.026 121.446 120.400 0.032 0.000 2.347 184 D HA -0.123 4.507 4.640 -0.017 0.000 0.215 184 D C 1.003 177.324 176.300 0.035 0.000 0.976 184 D CA 0.661 54.678 54.000 0.029 0.000 0.884 184 D CB 0.084 40.892 40.800 0.013 0.000 0.915 184 D HN 0.533 nan 8.370 nan 0.000 0.526 185 E N 0.302 120.536 120.200 0.058 0.000 2.400 185 E HA 0.020 4.360 4.350 -0.017 0.000 0.195 185 E C 2.234 178.951 176.600 0.195 0.000 1.012 185 E CA -0.088 56.356 56.400 0.074 0.000 0.875 185 E CB 0.563 30.324 29.700 0.103 0.000 0.859 185 E HN 0.049 nan 8.360 nan 0.000 0.498 186 V N 1.829 121.861 119.914 0.197 0.000 2.255 186 V HA -0.333 3.777 4.120 -0.017 0.000 0.247 186 V C 2.589 178.832 176.094 0.248 0.000 1.051 186 V CA 2.322 64.769 62.300 0.245 0.000 1.018 186 V CB -0.792 31.122 31.823 0.151 0.000 0.641 186 V HN 0.401 nan 8.190 nan 0.000 0.445 187 S N -0.455 115.341 115.700 0.160 0.000 2.383 187 S HA -0.259 4.201 4.470 -0.017 0.000 0.229 187 S C 1.918 176.611 174.600 0.156 0.000 1.030 187 S CA 2.071 60.358 58.200 0.145 0.000 1.002 187 S CB -0.974 62.283 63.200 0.096 0.000 0.829 187 S HN 0.602 nan 8.310 nan 0.000 0.467 188 T N 0.805 115.416 114.554 0.094 0.000 2.708 188 T HA -0.088 4.251 4.350 -0.017 0.000 0.266 188 T C 1.306 176.078 174.700 0.120 0.000 1.037 188 T CA 1.617 63.725 62.100 0.013 0.000 1.146 188 T CB -0.599 68.160 68.868 -0.181 0.000 0.865 188 T HN 0.646 nan 8.240 nan 0.000 0.435 189 W N 0.969 122.400 121.300 0.218 0.000 2.358 189 W HA -0.008 4.641 4.660 -0.019 0.000 0.303 189 W C 2.171 178.987 176.519 0.494 0.000 1.208 189 W CA -0.048 57.506 57.345 0.348 0.000 1.274 189 W CB -0.279 29.300 29.460 0.200 0.000 1.138 189 W HN 0.150 nan 8.180 nan 0.000 0.515 190 I N 0.237 121.156 120.570 0.582 0.000 2.286 190 I HA -0.205 3.955 4.170 -0.017 0.000 0.245 190 I C 2.396 178.721 176.117 0.346 0.000 1.104 190 I CA 1.459 63.020 61.300 0.434 0.000 1.397 190 I CB -1.616 36.560 38.000 0.294 0.000 1.072 190 I HN 0.089 nan 8.210 nan 0.000 0.417 191 R N 1.248 121.920 120.500 0.288 0.000 2.083 191 R HA -0.166 4.163 4.340 -0.017 0.000 0.237 191 R C 2.369 178.833 176.300 0.273 0.000 1.137 191 R CA 1.651 57.901 56.100 0.250 0.000 0.951 191 R CB -0.187 30.238 30.300 0.208 0.000 0.851 191 R HN 0.252 nan 8.270 nan 0.000 0.434 192 I N -0.288 120.398 120.570 0.193 0.000 2.163 192 I HA -0.239 3.920 4.170 -0.017 0.000 0.240 192 I C 1.793 177.921 176.117 0.018 0.000 1.081 192 I CA 1.277 62.470 61.300 -0.177 0.000 1.353 192 I CB -0.234 37.606 38.000 -0.266 0.000 1.054 192 I HN 0.124 nan 8.210 nan 0.000 0.407 193 F N 0.494 120.572 119.950 0.214 0.000 2.456 193 F HA 0.030 4.548 4.527 -0.014 0.000 0.298 193 F C 2.370 178.190 175.800 0.033 0.000 1.104 193 F CA 0.967 59.047 58.000 0.133 0.000 1.435 193 F CB -0.434 38.681 39.000 0.191 0.000 1.078 193 F HN -0.023 nan 8.300 nan 0.000 0.546 194 A N -0.899 122.069 122.820 0.246 0.000 2.044 194 A HA 0.010 4.320 4.320 -0.017 0.000 0.213 194 A C 2.007 179.683 177.584 0.153 0.000 1.169 194 A CA 1.512 53.639 52.037 0.150 0.000 0.724 194 A CB -0.784 18.296 19.000 0.133 0.000 0.840 194 A HN 0.312 nan 8.150 nan 0.000 0.463 195 T N -4.874 109.810 114.554 0.217 0.000 3.003 195 T HA 0.284 4.624 4.350 -0.017 0.000 0.261 195 T C 0.061 174.930 174.700 0.282 0.000 1.003 195 T CA -0.355 61.875 62.100 0.217 0.000 0.917 195 T CB -0.335 68.651 68.868 0.196 0.000 1.084 195 T HN 0.078 nan 8.240 nan 0.000 0.522 196 Y N 4.087 124.442 120.300 0.091 0.000 2.411 196 Y HA 0.396 4.938 4.550 -0.014 0.000 0.333 196 Y C 1.585 177.524 175.900 0.065 0.000 1.186 196 Y CA -0.872 57.285 58.100 0.095 0.000 1.381 196 Y CB 0.655 39.217 38.460 0.170 0.000 1.273 196 Y HN 0.277 nan 8.280 nan 0.000 0.546 197 T N 0.150 114.774 114.554 0.116 0.000 2.802 197 T HA 0.139 4.479 4.350 -0.017 0.000 0.305 197 T C 1.417 176.180 174.700 0.105 0.000 1.053 197 T CA -0.524 61.620 62.100 0.074 0.000 1.058 197 T CB 0.782 69.658 68.868 0.013 0.000 0.988 197 T HN 0.794 nan 8.240 nan 0.000 0.539 198 R N 0.855 121.369 120.500 0.024 0.000 2.083 198 R HA -0.117 4.213 4.340 -0.017 0.000 0.237 198 R C 2.508 178.826 176.300 0.030 0.000 1.137 198 R CA 1.715 57.804 56.100 -0.019 0.000 0.951 198 R CB -1.088 29.131 30.300 -0.134 0.000 0.851 198 R HN 0.824 nan 8.270 nan 0.000 0.434 199 A N 0.997 123.819 122.820 0.004 0.000 1.877 199 A HA -0.174 4.136 4.320 -0.017 0.000 0.216 199 A C 1.707 179.313 177.584 0.038 0.000 1.186 199 A CA 1.865 53.901 52.037 -0.003 0.000 0.620 199 A CB -0.553 18.435 19.000 -0.020 0.000 0.822 199 A HN 0.446 nan 8.150 nan 0.000 0.443 200 D N -1.290 119.139 120.400 0.048 0.000 2.144 200 D HA -0.101 4.529 4.640 -0.017 0.000 0.200 200 D C 1.590 178.049 176.300 0.265 0.000 0.978 200 D CA 1.000 55.032 54.000 0.054 0.000 0.833 200 D CB -0.396 40.294 40.800 -0.184 0.000 0.961 200 D HN 0.466 nan 8.370 nan 0.000 0.470 201 F N 1.706 121.784 119.950 0.214 0.000 2.146 201 F HA -0.075 4.440 4.527 -0.020 0.000 0.298 201 F C 2.324 178.206 175.800 0.136 0.000 1.096 201 F CA 1.207 59.314 58.000 0.179 0.000 1.275 201 F CB 0.104 39.117 39.000 0.021 0.000 1.008 201 F HN -0.215 nan 8.300 nan 0.000 0.480 202 R N -0.196 120.429 120.500 0.209 0.000 2.081 202 R HA -0.222 4.107 4.340 -0.017 0.000 0.235 202 R C 2.327 178.710 176.300 0.139 0.000 1.131 202 R CA 1.774 57.967 56.100 0.155 0.000 0.960 202 R CB -0.656 29.599 30.300 -0.075 0.000 0.856 202 R HN 0.435 nan 8.270 nan 0.000 0.436 203 Q N 0.726 120.577 119.800 0.085 0.000 2.050 203 Q HA -0.195 4.134 4.340 -0.017 0.000 0.202 203 Q C 2.138 178.183 176.000 0.075 0.000 0.980 203 Q CA 1.426 57.274 55.803 0.075 0.000 0.840 203 Q CB -0.075 28.693 28.738 0.050 0.000 0.898 203 Q HN 0.217 nan 8.270 nan 0.000 0.424 204 L N 0.202 121.451 121.223 0.043 0.000 2.042 204 L HA -0.231 4.099 4.340 -0.017 0.000 0.210 204 L C 2.312 179.161 176.870 -0.034 0.000 1.076 204 L CA 2.554 57.388 54.840 -0.009 0.000 0.749 204 L CB -0.674 41.330 42.059 -0.091 0.000 0.893 204 L HN 0.424 nan 8.230 nan 0.000 0.432 205 H N -0.568 118.356 119.070 -0.243 0.000 2.319 205 H HA -0.209 4.337 4.556 -0.016 0.000 0.297 205 H C 2.161 177.500 175.328 0.017 0.000 1.097 205 H CA 2.339 58.284 56.048 -0.172 0.000 1.285 205 H CB 0.083 29.712 29.762 -0.221 0.000 1.368 205 H HN 0.327 nan 8.280 nan 0.000 0.495 206 K N -0.243 120.336 120.400 0.299 0.000 2.103 206 K HA -0.088 4.222 4.320 -0.017 0.000 0.204 206 K C 2.352 179.020 176.600 0.112 0.000 1.052 206 K CA 1.510 57.936 56.287 0.232 0.000 0.945 206 K CB -0.005 32.619 32.500 0.208 0.000 0.722 206 K HN 0.366 nan 8.250 nan 0.000 0.443 207 M N -0.323 119.328 119.600 0.085 0.000 2.149 207 M HA -0.211 4.259 4.480 -0.017 0.000 0.261 207 M C 2.090 178.398 176.300 0.013 0.000 1.064 207 M CA 1.620 56.938 55.300 0.029 0.000 1.102 207 M CB -0.349 32.267 32.600 0.026 0.000 1.369 207 M HN 0.165 nan 8.290 nan 0.000 0.408 208 Y N -0.064 120.215 120.300 -0.036 0.000 2.163 208 Y HA -0.249 4.290 4.550 -0.018 0.000 0.288 208 Y C 2.849 178.768 175.900 0.032 0.000 1.136 208 Y CA 2.058 60.184 58.100 0.043 0.000 1.147 208 Y CB -0.290 38.176 38.460 0.010 0.000 0.987 208 Y HN 0.142 nan 8.280 nan 0.000 0.509 209 S N -0.186 115.608 115.700 0.157 0.000 2.383 209 S HA -0.228 4.232 4.470 -0.017 0.000 0.229 209 S C 2.183 176.769 174.600 -0.023 0.000 1.030 209 S CA 1.232 59.474 58.200 0.070 0.000 1.002 209 S CB -0.761 62.475 63.200 0.060 0.000 0.829 209 S HN 0.623 nan 8.310 nan 0.000 0.467 210 A N 0.835 123.628 122.820 -0.046 0.000 1.898 210 A HA -0.047 4.263 4.320 -0.017 0.000 0.216 210 A C 2.126 179.600 177.584 -0.183 0.000 1.181 210 A CA 1.722 53.709 52.037 -0.083 0.000 0.620 210 A CB -0.499 18.466 19.000 -0.059 0.000 0.819 210 A HN 0.588 nan 8.150 nan 0.000 0.442 211 K N -2.065 118.129 120.400 -0.344 0.000 2.186 211 K HA -0.021 4.288 4.320 -0.017 0.000 0.202 211 K C -0.106 176.059 176.600 -0.725 0.000 1.052 211 K CA 0.655 56.574 56.287 -0.613 0.000 0.965 211 K CB 0.011 31.956 32.500 -0.925 0.000 0.746 211 K HN 0.493 nan 8.250 nan 0.000 0.457 212 Y N 1.135 121.277 120.300 -0.264 0.000 2.833 212 Y HA 0.225 4.764 4.550 -0.018 0.000 0.339 212 Y C -0.242 175.560 175.900 -0.164 0.000 1.032 212 Y CA -0.961 56.971 58.100 -0.278 0.000 1.450 212 Y CB -0.278 37.864 38.460 -0.531 0.000 1.296 212 Y HN 0.137 nan 8.280 nan 0.000 0.535 213 N N 1.439 120.117 118.700 -0.036 0.000 2.727 213 N HA -0.221 4.509 4.740 -0.017 0.000 0.249 213 N C 1.104 176.619 175.510 0.008 0.000 1.048 213 N CA 1.352 54.394 53.050 -0.014 0.000 0.714 213 N CB -1.013 37.474 38.487 -0.000 0.000 0.959 213 N HN 0.837 nan 8.380 nan 0.000 0.544 214 G N -1.356 107.450 108.800 0.011 0.000 2.179 214 G HA2 -0.308 3.641 3.960 -0.017 0.000 0.260 214 G HA3 -0.308 3.641 3.960 -0.017 0.000 0.260 214 G C -0.094 174.843 174.900 0.061 0.000 0.977 214 G CA 0.218 45.337 45.100 0.033 0.000 0.641 214 G HN 0.631 nan 8.290 nan 0.000 0.533 215 D N 0.375 120.827 120.400 0.087 0.000 2.419 215 D HA 0.440 5.069 4.640 -0.017 0.000 0.236 215 D C 0.672 177.123 176.300 0.252 0.000 1.165 215 D CA 1.063 55.155 54.000 0.154 0.000 0.882 215 D CB 1.262 42.166 40.800 0.174 0.000 1.201 215 D HN 0.292 nan 8.370 nan 0.000 0.443 216 S N 1.036 116.834 115.700 0.165 0.000 2.451 216 S HA 0.201 4.661 4.470 -0.017 0.000 0.301 216 S C 0.798 175.266 174.600 -0.220 0.000 1.116 216 S CA -0.876 57.310 58.200 -0.023 0.000 1.093 216 S CB 0.913 64.063 63.200 -0.083 0.000 1.017 216 S HN 0.376 nan 8.310 nan 0.000 0.482 217 L N 5.749 126.643 121.223 -0.547 0.000 2.046 217 L HA 0.124 4.454 4.340 -0.017 0.000 0.208 217 L C 2.476 179.170 176.870 -0.293 0.000 1.077 217 L CA 1.836 56.229 54.840 -0.744 0.000 0.747 217 L CB -0.724 40.963 42.059 -0.620 0.000 0.896 217 L HN 0.875 nan 8.230 nan 0.000 0.432 218 R N -0.683 119.614 120.500 -0.338 0.000 2.096 218 R HA -0.135 4.195 4.340 -0.017 0.000 0.235 218 R C 2.163 178.348 176.300 -0.192 0.000 1.127 218 R CA 1.240 57.112 56.100 -0.380 0.000 0.968 218 R CB -0.351 29.528 30.300 -0.701 0.000 0.861 218 R HN 0.539 nan 8.270 nan 0.000 0.440 219 A N 0.083 122.810 122.820 -0.155 0.000 1.933 219 A HA -0.090 4.220 4.320 -0.017 0.000 0.218 219 A C 2.267 179.823 177.584 -0.046 0.000 1.175 219 A CA 1.704 53.693 52.037 -0.080 0.000 0.628 219 A CB -1.026 17.945 19.000 -0.049 0.000 0.814 219 A HN 0.563 nan 8.150 nan 0.000 0.444 220 G N -0.656 108.114 108.800 -0.048 0.000 2.422 220 G HA2 -0.087 3.862 3.960 -0.017 0.000 0.218 220 G HA3 -0.087 3.862 3.960 -0.017 0.000 0.218 220 G C 1.488 176.428 174.900 0.066 0.000 1.146 220 G CA 1.124 46.234 45.100 0.016 0.000 0.769 220 G HN 0.307 nan 8.290 nan 0.000 0.547 221 V N 0.796 120.759 119.914 0.082 0.000 2.343 221 V HA -0.199 3.910 4.120 -0.017 0.000 0.247 221 V C 2.716 178.820 176.094 0.017 0.000 1.051 221 V CA 2.367 64.700 62.300 0.055 0.000 1.036 221 V CB -0.499 31.374 31.823 0.083 0.000 0.654 221 V HN 0.474 nan 8.190 nan 0.000 0.451 222 E N -0.176 120.019 120.200 -0.009 0.000 2.077 222 E HA -0.223 4.116 4.350 -0.017 0.000 0.193 222 E C 1.973 178.556 176.600 -0.029 0.000 0.989 222 E CA 1.456 57.853 56.400 -0.005 0.000 0.800 222 E CB -0.212 29.479 29.700 -0.015 0.000 0.746 222 E HN 0.587 nan 8.360 nan 0.000 0.452 223 D N 0.386 120.757 120.400 -0.049 0.000 2.117 223 D HA -0.182 4.448 4.640 -0.017 0.000 0.197 223 D C 1.918 178.131 176.300 -0.145 0.000 0.987 223 D CA 1.181 55.140 54.000 -0.069 0.000 0.829 223 D CB -0.109 40.662 40.800 -0.048 0.000 0.961 223 D HN 0.106 nan 8.370 nan 0.000 0.460 224 E N -1.162 118.876 120.200 -0.270 0.000 2.112 224 E HA -0.004 4.336 4.350 -0.017 0.000 0.190 224 E C -0.085 176.060 176.600 -0.758 0.000 0.979 224 E CA 0.505 56.543 56.400 -0.604 0.000 0.814 224 E CB 0.152 29.244 29.700 -1.013 0.000 0.762 224 E HN 0.063 nan 8.360 nan 0.000 0.460 225 F N 0.136 119.918 119.950 -0.281 0.000 2.575 225 F HA 0.435 4.951 4.527 -0.017 0.000 0.330 225 F C 0.125 175.857 175.800 -0.113 0.000 1.056 225 F CA -0.891 56.960 58.000 -0.248 0.000 0.964 225 F CB 1.601 40.392 39.000 -0.350 0.000 1.258 225 F HN -0.107 nan 8.300 nan 0.000 0.484 226 Q N 0.505 120.405 119.800 0.166 0.000 2.605 226 Q HA 0.754 5.084 4.340 -0.017 0.000 0.296 226 Q C 0.105 176.171 176.000 0.111 0.000 1.056 226 Q CA -0.761 55.106 55.803 0.107 0.000 0.778 226 Q CB 2.220 30.995 28.738 0.062 0.000 1.497 226 Q HN 1.007 nan 8.270 nan 0.000 0.443 227 G N 0.626 109.468 108.800 0.070 0.000 2.582 227 G HA2 -0.355 3.595 3.960 -0.017 0.000 0.288 227 G HA3 -0.355 3.595 3.960 -0.017 0.000 0.288 227 G C 0.353 175.272 174.900 0.032 0.000 1.247 227 G CA 0.418 45.536 45.100 0.029 0.000 0.972 227 G HN 0.836 nan 8.290 nan 0.000 0.557 228 L N 0.787 121.977 121.223 -0.055 0.000 2.141 228 L HA 0.108 4.438 4.340 -0.017 0.000 0.209 228 L C 2.411 179.311 176.870 0.049 0.000 1.094 228 L CA 2.854 57.607 54.840 -0.144 0.000 0.763 228 L CB -0.831 40.862 42.059 -0.609 0.000 0.908 228 L HN 0.562 nan 8.230 nan 0.000 0.437 229 D N -0.216 120.304 120.400 0.199 0.000 2.116 229 D HA -0.270 4.359 4.640 -0.017 0.000 0.193 229 D C 2.036 178.348 176.300 0.019 0.000 0.998 229 D CA 1.656 55.767 54.000 0.185 0.000 0.836 229 D CB -0.017 40.887 40.800 0.175 0.000 0.951 229 D HN 0.554 nan 8.370 nan 0.000 0.449 230 E N -0.849 119.408 120.200 0.095 0.000 2.077 230 E HA -0.220 4.119 4.350 -0.017 0.000 0.193 230 E C 2.149 178.835 176.600 0.144 0.000 0.989 230 E CA 0.641 57.104 56.400 0.106 0.000 0.800 230 E CB -0.172 29.618 29.700 0.151 0.000 0.746 230 E HN 0.342 nan 8.360 nan 0.000 0.452 231 Y N 0.736 121.090 120.300 0.091 0.000 2.145 231 Y HA -0.218 4.322 4.550 -0.016 0.000 0.286 231 Y C 2.054 178.043 175.900 0.149 0.000 1.145 231 Y CA 1.905 60.116 58.100 0.184 0.000 1.148 231 Y CB -0.569 37.920 38.460 0.049 0.000 0.981 231 Y HN 0.132 nan 8.280 nan 0.000 0.507 232 A N -0.248 122.607 122.820 0.057 0.000 1.877 232 A HA -0.178 4.132 4.320 -0.017 0.000 0.216 232 A C 2.101 179.524 177.584 -0.269 0.000 1.186 232 A CA 1.835 53.808 52.037 -0.106 0.000 0.620 232 A CB -1.463 17.521 19.000 -0.026 0.000 0.822 232 A HN 0.540 nan 8.150 nan 0.000 0.443 233 F N -0.006 119.729 119.950 -0.358 0.000 2.259 233 F HA -0.044 4.473 4.527 -0.016 0.000 0.298 233 F C 2.331 178.018 175.800 -0.188 0.000 1.088 233 F CA 1.534 59.254 58.000 -0.467 0.000 1.358 233 F CB -0.039 38.357 39.000 -1.007 0.000 1.040 233 F HN 0.112 nan 8.300 nan 0.000 0.505 234 K N -0.106 120.265 120.400 -0.048 0.000 2.057 234 K HA -0.182 4.128 4.320 -0.017 0.000 0.207 234 K C 1.962 178.457 176.600 -0.175 0.000 1.049 234 K CA 1.253 57.435 56.287 -0.174 0.000 0.931 234 K CB -0.515 31.718 32.500 -0.445 0.000 0.714 234 K HN 0.150 nan 8.250 nan 0.000 0.440 235 L N 1.047 122.176 121.223 -0.157 0.000 2.046 235 L HA -0.121 4.209 4.340 -0.017 0.000 0.208 235 L C 2.182 179.065 176.870 0.021 0.000 1.077 235 L CA 1.766 56.571 54.840 -0.060 0.000 0.747 235 L CB -0.616 41.292 42.059 -0.252 0.000 0.896 235 L HN 0.118 nan 8.230 nan 0.000 0.432 236 A N -1.339 121.480 122.820 -0.001 0.000 1.902 236 A HA -0.286 4.024 4.320 -0.017 0.000 0.217 236 A C 2.387 179.992 177.584 0.035 0.000 1.181 236 A CA 1.673 53.738 52.037 0.047 0.000 0.623 236 A CB -1.151 17.871 19.000 0.035 0.000 0.818 236 A HN 0.731 nan 8.150 nan 0.000 0.443 237 H N 0.364 119.519 119.070 0.142 0.000 2.289 237 H HA -0.181 4.366 4.556 -0.014 0.000 0.296 237 H C 1.391 176.766 175.328 0.079 0.000 1.091 237 H CA 2.272 58.415 56.048 0.159 0.000 1.274 237 H CB -0.266 29.754 29.762 0.430 0.000 1.364 237 H HN 0.393 nan 8.280 nan 0.000 0.490 238 D N -0.096 120.439 120.400 0.226 0.000 2.117 238 D HA -0.126 4.504 4.640 -0.017 0.000 0.198 238 D C 2.138 178.478 176.300 0.068 0.000 0.982 238 D CA 0.779 54.881 54.000 0.170 0.000 0.828 238 D CB -0.811 40.064 40.800 0.125 0.000 0.967 238 D HN 0.345 nan 8.370 nan 0.000 0.464 239 F N 1.267 121.174 119.950 -0.072 0.000 2.134 239 F HA -0.109 4.406 4.527 -0.021 0.000 0.299 239 F C 1.984 177.702 175.800 -0.135 0.000 1.097 239 F CA 1.156 59.095 58.000 -0.101 0.000 1.264 239 F CB -0.326 38.615 39.000 -0.098 0.000 1.001 239 F HN -0.110 nan 8.300 nan 0.000 0.479 240 L N -1.320 119.684 121.223 -0.366 0.000 2.056 240 L HA -0.217 4.112 4.340 -0.017 0.000 0.207 240 L C 2.298 179.000 176.870 -0.279 0.000 1.078 240 L CA 1.450 56.002 54.840 -0.479 0.000 0.749 240 L CB -0.909 40.721 42.059 -0.715 0.000 0.901 240 L HN 0.203 nan 8.230 nan 0.000 0.433 241 Y N -0.293 119.825 120.300 -0.304 0.000 2.206 241 Y HA -0.075 4.467 4.550 -0.014 0.000 0.292 241 Y C 0.656 176.410 175.900 -0.243 0.000 1.123 241 Y CA 1.146 59.107 58.100 -0.232 0.000 1.142 241 Y CB 0.533 38.798 38.460 -0.325 0.000 1.006 241 Y HN 0.061 nan 8.280 nan 0.000 0.518 242 D N -1.904 118.396 120.400 -0.167 0.000 2.333 242 D HA 0.179 4.809 4.640 -0.017 0.000 0.225 242 D C -2.433 173.764 176.300 -0.171 0.000 1.345 242 D CA -1.625 52.231 54.000 -0.239 0.000 0.971 242 D CB 1.438 42.073 40.800 -0.275 0.000 1.451 242 D HN -0.120 nan 8.370 nan 0.000 0.561 243 P HA -0.144 nan 4.420 nan 0.000 0.218 243 P C 1.383 178.689 177.300 0.011 0.000 1.150 243 P CA 1.022 64.101 63.100 -0.036 0.000 0.841 243 P CB 0.320 32.010 31.700 -0.015 0.000 0.784 244 C N -2.067 117.221 119.300 -0.020 0.000 2.440 244 C HA -0.124 4.326 4.460 -0.017 0.000 0.278 244 C C 2.889 177.895 174.990 0.028 0.000 1.295 244 C CA 0.646 59.701 59.018 0.063 0.000 1.738 244 C CB -1.760 26.083 27.740 0.172 0.000 1.987 244 C HN 0.332 nan 8.230 nan 0.000 0.492 245 C N 0.752 119.966 119.300 -0.143 0.000 2.440 245 C HA -0.014 4.436 4.460 -0.017 0.000 0.278 245 C C 3.110 178.178 174.990 0.130 0.000 1.295 245 C CA 1.164 60.158 59.018 -0.039 0.000 1.738 245 C CB -1.443 26.225 27.740 -0.120 0.000 1.987 245 C HN 0.702 nan 8.230 nan 0.000 0.492 246 A N 0.599 123.488 122.820 0.115 0.000 1.902 246 A HA 0.020 4.330 4.320 -0.017 0.000 0.217 246 A C 2.357 180.059 177.584 0.196 0.000 1.181 246 A CA 2.143 54.296 52.037 0.194 0.000 0.623 246 A CB -0.886 18.218 19.000 0.173 0.000 0.818 246 A HN 0.568 nan 8.150 nan 0.000 0.443 247 A N -0.153 122.734 122.820 0.112 0.000 1.877 247 A HA 0.168 4.477 4.320 -0.017 0.000 0.216 247 A C 2.528 180.163 177.584 0.085 0.000 1.186 247 A CA 2.123 54.217 52.037 0.095 0.000 0.620 247 A CB -1.082 17.989 19.000 0.118 0.000 0.822 247 A HN 1.085 nan 8.150 nan 0.000 0.443 248 A N -1.030 121.889 122.820 0.165 0.000 1.908 248 A HA -0.069 4.241 4.320 -0.017 0.000 0.218 248 A C 2.046 179.897 177.584 0.444 0.000 1.181 248 A CA 1.753 54.003 52.037 0.355 0.000 0.627 248 A CB -0.746 18.523 19.000 0.450 0.000 0.818 248 A HN 0.733 nan 8.150 nan 0.000 0.445 249 F N 1.537 121.642 119.950 0.258 0.000 2.075 249 F HA -0.148 4.368 4.527 -0.018 0.000 0.297 249 F C 2.511 178.418 175.800 0.179 0.000 1.113 249 F CA 1.894 60.041 58.000 0.244 0.000 1.218 249 F CB -0.706 38.395 39.000 0.168 0.000 0.984 249 F HN 0.192 nan 8.300 nan 0.000 0.472 250 S N 0.536 116.219 115.700 -0.029 0.000 2.382 250 S HA -0.182 4.277 4.470 -0.017 0.000 0.228 250 S C 2.040 176.571 174.600 -0.116 0.000 1.027 250 S CA 1.483 59.619 58.200 -0.106 0.000 0.991 250 S CB -0.302 62.955 63.200 0.095 0.000 0.823 250 S HN 0.325 nan 8.310 nan 0.000 0.469 251 M N 1.671 121.242 119.600 -0.047 0.000 2.132 251 M HA -0.039 4.431 4.480 -0.017 0.000 0.263 251 M C 2.033 178.211 176.300 -0.203 0.000 1.065 251 M CA 1.190 56.383 55.300 -0.180 0.000 1.122 251 M CB -1.741 30.831 32.600 -0.045 0.000 1.365 251 M HN 0.311 nan 8.290 nan 0.000 0.411 252 N N 0.493 119.215 118.700 0.037 0.000 2.104 252 N HA -0.120 4.610 4.740 -0.017 0.000 0.190 252 N C 1.506 176.941 175.510 -0.124 0.000 1.024 252 N CA 1.377 54.410 53.050 -0.028 0.000 0.853 252 N CB 0.017 38.118 38.487 -0.643 0.000 1.008 252 N HN 0.087 nan 8.380 nan 0.000 0.424 253 V N 0.507 120.282 119.914 -0.232 0.000 2.343 253 V HA -0.154 3.956 4.120 -0.017 0.000 0.247 253 V C 2.358 178.335 176.094 -0.195 0.000 1.051 253 V CA 1.786 63.949 62.300 -0.228 0.000 1.036 253 V CB -1.143 30.479 31.823 -0.335 0.000 0.654 253 V HN 0.495 nan 8.190 nan 0.000 0.451 254 A N -0.416 122.259 122.820 -0.242 0.000 1.933 254 A HA -0.155 4.155 4.320 -0.017 0.000 0.218 254 A C 1.876 179.351 177.584 -0.181 0.000 1.175 254 A CA 1.548 53.436 52.037 -0.248 0.000 0.628 254 A CB -0.676 18.140 19.000 -0.307 0.000 0.814 254 A HN 0.485 nan 8.150 nan 0.000 0.444 255 F N 0.549 120.449 119.950 -0.083 0.000 2.771 255 F HA 0.266 4.783 4.527 -0.017 0.000 0.299 255 F C 1.635 177.383 175.800 -0.086 0.000 1.177 255 F CA -0.396 57.549 58.000 -0.091 0.000 1.450 255 F CB -1.013 37.913 39.000 -0.125 0.000 1.114 255 F HN 0.188 nan 8.300 nan 0.000 0.587 256 A N 0.556 123.408 122.820 0.052 0.000 2.567 256 A HA 0.396 4.706 4.320 -0.017 0.000 0.240 256 A C 1.375 178.958 177.584 -0.001 0.000 1.053 256 A CA 0.679 52.717 52.037 0.001 0.000 0.755 256 A CB -0.889 18.079 19.000 -0.054 0.000 0.978 256 A HN 0.763 nan 8.150 nan 0.000 0.507 257 G N 1.523 110.321 108.800 -0.004 0.000 2.531 257 G HA2 -0.290 3.660 3.960 -0.017 0.000 0.274 257 G HA3 -0.290 3.660 3.960 -0.017 0.000 0.274 257 G C 1.507 176.401 174.900 -0.009 0.000 1.159 257 G CA 1.101 46.194 45.100 -0.011 0.000 0.969 257 G HN 1.835 nan 8.290 nan 0.000 0.554 258 S N 0.103 115.794 115.700 -0.014 0.000 2.338 258 S HA 0.236 4.695 4.470 -0.017 0.000 0.218 258 S C 1.712 176.306 174.600 -0.011 0.000 1.032 258 S CA 2.308 60.499 58.200 -0.014 0.000 0.999 258 S CB -0.888 62.301 63.200 -0.018 0.000 0.905 258 S HN 1.875 nan 8.310 nan 0.000 0.439 259 G N -0.606 108.190 108.800 -0.007 0.000 3.247 259 G HA2 0.634 4.584 3.960 -0.017 0.000 0.163 259 G HA3 0.634 4.584 3.960 -0.017 0.000 0.163 259 G C -1.094 173.823 174.900 0.029 0.000 1.206 259 G CA -0.203 44.900 45.100 0.004 0.000 0.918 259 G HN 0.452 nan 8.290 nan 0.000 0.625 260 S N -0.564 115.158 115.700 0.036 0.000 2.556 260 S HA 0.431 4.891 4.470 -0.017 0.000 0.271 260 S C -1.949 172.663 174.600 0.020 0.000 1.135 260 S CA -0.534 57.706 58.200 0.066 0.000 0.858 260 S CB 2.144 65.442 63.200 0.164 0.000 1.114 260 S HN 0.511 nan 8.310 nan 0.000 0.468 261 D N 1.902 122.296 120.400 -0.009 0.000 2.500 261 D HA 0.255 4.885 4.640 -0.017 0.000 0.219 261 D C 1.330 177.624 176.300 -0.012 0.000 1.137 261 D CA -0.223 53.753 54.000 -0.041 0.000 0.946 261 D CB 0.596 41.342 40.800 -0.089 0.000 1.022 261 D HN 0.459 nan 8.370 nan 0.000 0.518 262 S N 3.435 119.138 115.700 0.006 0.000 2.382 262 S HA -0.177 4.282 4.470 -0.017 0.000 0.228 262 S C 1.519 176.149 174.600 0.050 0.000 1.027 262 S CA 0.652 58.881 58.200 0.049 0.000 0.991 262 S CB -0.072 63.064 63.200 -0.106 0.000 0.823 262 S HN 0.370 nan 8.310 nan 0.000 0.469 263 N N 1.960 120.656 118.700 -0.006 0.000 2.120 263 N HA -0.109 4.621 4.740 -0.017 0.000 0.188 263 N C 1.946 177.459 175.510 0.005 0.000 1.024 263 N CA 1.523 54.570 53.050 -0.005 0.000 0.852 263 N CB -0.565 37.903 38.487 -0.033 0.000 1.003 263 N HN 0.637 nan 8.380 nan 0.000 0.424 264 R N 1.055 121.543 120.500 -0.020 0.000 2.066 264 R HA 0.009 4.339 4.340 -0.017 0.000 0.232 264 R C 2.284 178.593 176.300 0.014 0.000 1.131 264 R CA 0.772 56.855 56.100 -0.027 0.000 0.955 264 R CB -0.282 29.965 30.300 -0.088 0.000 0.851 264 R HN 0.126 nan 8.270 nan 0.000 0.432 265 L N 1.100 122.335 121.223 0.019 0.000 2.042 265 L HA -0.243 4.087 4.340 -0.017 0.000 0.210 265 L C 2.130 179.085 176.870 0.141 0.000 1.076 265 L CA 1.386 56.260 54.840 0.056 0.000 0.749 265 L CB -0.643 41.464 42.059 0.080 0.000 0.893 265 L HN 0.282 nan 8.230 nan 0.000 0.432 266 N N 0.382 119.172 118.700 0.150 0.000 2.058 266 N HA -0.188 4.541 4.740 -0.017 0.000 0.191 266 N C 1.849 177.413 175.510 0.091 0.000 1.037 266 N CA 1.694 54.825 53.050 0.135 0.000 0.848 266 N CB -0.346 38.215 38.487 0.123 0.000 1.021 266 N HN 0.438 nan 8.380 nan 0.000 0.422 267 R N 0.548 121.090 120.500 0.070 0.000 2.092 267 R HA 0.059 4.388 4.340 -0.017 0.000 0.231 267 R C 1.760 178.105 176.300 0.076 0.000 1.119 267 R CA 0.972 57.100 56.100 0.048 0.000 0.970 267 R CB -0.475 29.841 30.300 0.026 0.000 0.864 267 R HN 0.090 nan 8.270 nan 0.000 0.440 268 I N 1.900 122.563 120.570 0.155 0.000 2.226 268 I HA -0.167 3.993 4.170 -0.017 0.000 0.245 268 I C 1.932 178.297 176.117 0.412 0.000 1.100 268 I CA 1.563 63.047 61.300 0.307 0.000 1.374 268 I CB -1.245 36.947 38.000 0.319 0.000 1.057 268 I HN 0.270 nan 8.210 nan 0.000 0.413 269 T N 1.449 116.215 114.554 0.353 0.000 2.701 269 T HA -0.084 4.256 4.350 -0.017 0.000 0.263 269 T C 2.100 176.831 174.700 0.051 0.000 1.040 269 T CA 1.607 63.830 62.100 0.204 0.000 1.147 269 T CB -0.342 68.604 68.868 0.131 0.000 0.865 269 T HN 0.437 nan 8.240 nan 0.000 0.426 270 A N 1.366 124.225 122.820 0.064 0.000 1.933 270 A HA -0.036 4.274 4.320 -0.017 0.000 0.218 270 A C 2.340 179.965 177.584 0.068 0.000 1.175 270 A CA 1.467 53.568 52.037 0.107 0.000 0.628 270 A CB -0.698 18.327 19.000 0.042 0.000 0.814 270 A HN 0.461 nan 8.150 nan 0.000 0.444 271 M N -2.059 117.488 119.600 -0.089 0.000 2.229 271 M HA -0.107 4.362 4.480 -0.017 0.000 0.264 271 M C 1.406 177.468 176.300 -0.397 0.000 1.063 271 M CA 1.570 56.657 55.300 -0.355 0.000 1.114 271 M CB -0.207 31.974 32.600 -0.698 0.000 1.387 271 M HN 0.641 nan 8.290 nan 0.000 0.420 272 H N -2.363 116.763 119.070 0.093 0.000 3.360 272 H HA 0.091 4.636 4.556 -0.019 0.000 0.262 272 H C 1.507 176.777 175.328 -0.098 0.000 1.149 272 H CA -0.159 55.953 56.048 0.107 0.000 1.181 272 H CB 0.268 30.247 29.762 0.363 0.000 1.564 272 H HN 0.346 nan 8.280 nan 0.000 0.565 273 F N 1.112 120.795 119.950 -0.445 0.000 2.216 273 F HA -0.047 4.472 4.527 -0.013 0.000 0.300 273 F C 2.140 177.771 175.800 -0.282 0.000 1.085 273 F CA 1.034 58.531 58.000 -0.838 0.000 1.326 273 F CB -0.111 38.285 39.000 -1.006 0.000 1.027 273 F HN -0.139 nan 8.300 nan 0.000 0.497 274 R N 0.125 119.967 120.500 -1.096 0.000 2.093 274 R HA -0.060 4.270 4.340 -0.017 0.000 0.224 274 R C 1.732 177.865 176.300 -0.277 0.000 1.101 274 R CA 1.576 57.181 56.100 -0.824 0.000 0.979 274 R CB -0.024 29.753 30.300 -0.871 0.000 0.877 274 R HN 0.340 nan 8.270 nan 0.000 0.441 275 E N -1.071 119.045 120.200 -0.140 0.000 2.166 275 E HA 0.021 4.360 4.350 -0.017 0.000 0.192 275 E C 0.361 177.019 176.600 0.097 0.000 0.967 275 E CA 0.480 56.885 56.400 0.007 0.000 0.840 275 E CB 0.392 30.133 29.700 0.068 0.000 0.795 275 E HN 0.142 nan 8.360 nan 0.000 0.470 276 C N 2.576 121.990 119.300 0.190 0.000 2.694 276 C HA 0.249 4.699 4.460 -0.017 0.000 0.517 276 C C 1.201 176.416 174.990 0.375 0.000 1.184 276 C CA -0.680 58.522 59.018 0.306 0.000 1.476 276 C CB -1.196 26.807 27.740 0.437 0.000 1.743 276 C HN 0.328 nan 8.230 nan 0.000 0.612 277 K N 1.064 121.609 120.400 0.242 0.000 2.209 277 K HA -0.083 4.227 4.320 -0.017 0.000 0.204 277 K C 2.051 178.797 176.600 0.244 0.000 1.048 277 K CA 1.360 57.783 56.287 0.227 0.000 0.940 277 K CB -0.018 32.560 32.500 0.130 0.000 0.729 277 K HN 0.677 nan 8.250 nan 0.000 0.451 278 G N 0.725 109.687 108.800 0.269 0.000 2.956 278 G HA2 -0.169 3.781 3.960 -0.017 0.000 0.207 278 G HA3 -0.169 3.781 3.960 -0.017 0.000 0.207 278 G C 1.374 176.524 174.900 0.417 0.000 1.162 278 G CA -0.010 45.287 45.100 0.328 0.000 0.796 278 G HN 0.330 nan 8.290 nan 0.000 0.527 279 C N 0.637 120.121 119.300 0.306 0.000 2.376 279 C HA -0.110 4.339 4.460 -0.017 0.000 0.275 279 C C 2.831 177.885 174.990 0.106 0.000 1.200 279 C CA 1.701 60.797 59.018 0.130 0.000 1.756 279 C CB -0.592 26.966 27.740 -0.304 0.000 2.050 279 C HN 0.519 nan 8.230 nan 0.000 0.460 280 K N -1.193 119.212 120.400 0.007 0.000 2.057 280 K HA -0.178 4.132 4.320 -0.017 0.000 0.207 280 K C 1.971 178.690 176.600 0.198 0.000 1.049 280 K CA 1.977 58.283 56.287 0.031 0.000 0.931 280 K CB -0.597 31.888 32.500 -0.025 0.000 0.714 280 K HN 0.767 nan 8.250 nan 0.000 0.440 281 Y N 0.667 120.994 120.300 0.044 0.000 2.097 281 Y HA -0.314 4.226 4.550 -0.017 0.000 0.282 281 Y C 1.911 177.761 175.900 -0.083 0.000 1.152 281 Y CA 1.621 59.681 58.100 -0.067 0.000 1.136 281 Y CB -0.431 37.897 38.460 -0.221 0.000 0.975 281 Y HN 0.009 nan 8.280 nan 0.000 0.498 282 Y N -1.564 118.815 120.300 0.131 0.000 2.293 282 Y HA -0.221 4.319 4.550 -0.016 0.000 0.291 282 Y C 2.394 178.313 175.900 0.032 0.000 1.137 282 Y CA 1.618 59.727 58.100 0.015 0.000 1.202 282 Y CB -1.186 37.359 38.460 0.141 0.000 0.990 282 Y HN 0.306 nan 8.280 nan 0.000 0.537 283 Y N 1.149 121.581 120.300 0.221 0.000 2.081 283 Y HA -0.352 4.187 4.550 -0.018 0.000 0.280 283 Y C 2.607 178.653 175.900 0.242 0.000 1.163 283 Y CA 2.289 60.593 58.100 0.341 0.000 1.135 283 Y CB -0.211 38.480 38.460 0.384 0.000 0.970 283 Y HN 0.027 nan 8.280 nan 0.000 0.498 284 K N 0.334 120.914 120.400 0.301 0.000 2.097 284 K HA -0.206 4.104 4.320 -0.017 0.000 0.205 284 K C 2.284 178.847 176.600 -0.060 0.000 1.050 284 K CA 1.495 57.870 56.287 0.146 0.000 0.938 284 K CB -0.184 32.374 32.500 0.097 0.000 0.718 284 K HN 0.221 nan 8.250 nan 0.000 0.442 285 K N 0.060 120.336 120.400 -0.206 0.000 2.097 285 K HA -0.104 4.206 4.320 -0.017 0.000 0.206 285 K C 1.702 178.185 176.600 -0.196 0.000 1.049 285 K CA 1.401 57.535 56.287 -0.254 0.000 0.933 285 K CB 0.207 32.462 32.500 -0.408 0.000 0.717 285 K HN 0.017 nan 8.250 nan 0.000 0.442 286 V N -0.424 119.321 119.914 -0.281 0.000 2.500 286 V HA -0.110 3.999 4.120 -0.017 0.000 0.243 286 V C 1.288 177.014 176.094 -0.614 0.000 1.039 286 V CA 1.167 63.165 62.300 -0.503 0.000 1.053 286 V CB -0.282 31.078 31.823 -0.772 0.000 0.695 286 V HN 0.263 nan 8.190 nan 0.000 0.463 287 Y N 0.171 120.369 120.300 -0.171 0.000 2.449 287 Y HA 0.467 5.006 4.550 -0.018 0.000 0.254 287 Y C 2.053 177.907 175.900 -0.075 0.000 1.140 287 Y CA 0.539 58.530 58.100 -0.182 0.000 1.272 287 Y CB 0.476 38.678 38.460 -0.431 0.000 1.114 287 Y HN 0.299 nan 8.280 nan 0.000 0.525 288 G N 0.479 109.300 108.800 0.035 0.000 2.328 288 G HA2 -0.357 3.592 3.960 -0.017 0.000 0.256 288 G HA3 -0.357 3.592 3.960 -0.017 0.000 0.256 288 G C 0.326 175.280 174.900 0.090 0.000 1.014 288 G CA 0.481 45.609 45.100 0.047 0.000 0.620 288 G HN 0.415 nan 8.290 nan 0.000 0.530 289 Q N 0.647 120.544 119.800 0.161 0.000 2.274 289 Q HA 0.715 5.045 4.340 -0.017 0.000 0.260 289 Q C 0.436 176.599 176.000 0.272 0.000 0.974 289 Q CA -0.195 55.713 55.803 0.175 0.000 0.876 289 Q CB 1.400 30.235 28.738 0.162 0.000 1.297 289 Q HN 0.967 nan 8.270 nan 0.000 0.446 290 A N 3.160 126.081 122.820 0.168 0.000 2.511 290 A HA 0.001 4.311 4.320 -0.017 0.000 0.242 290 A C 0.367 178.016 177.584 0.108 0.000 1.069 290 A CA -0.150 51.989 52.037 0.170 0.000 0.763 290 A CB -0.106 18.951 19.000 0.095 0.000 1.001 290 A HN 1.010 nan 8.150 nan 0.000 0.498 291 F N 1.650 121.539 119.950 -0.102 0.000 2.091 291 F HA -0.258 4.260 4.527 -0.016 0.000 0.299 291 F C 1.574 177.183 175.800 -0.319 0.000 1.103 291 F CA 2.686 60.390 58.000 -0.492 0.000 1.228 291 F CB 0.057 38.813 39.000 -0.407 0.000 0.984 291 F HN 0.687 nan 8.300 nan 0.000 0.477 292 D N 0.036 120.480 120.400 0.074 0.000 2.178 292 D HA -0.195 4.434 4.640 -0.017 0.000 0.201 292 D C 2.140 178.346 176.300 -0.155 0.000 0.980 292 D CA 1.367 55.368 54.000 0.001 0.000 0.842 292 D CB -0.414 40.438 40.800 0.086 0.000 0.948 292 D HN 0.562 nan 8.370 nan 0.000 0.472 293 E N 0.258 120.374 120.200 -0.139 0.000 2.072 293 E HA -0.181 4.159 4.350 -0.017 0.000 0.190 293 E C 2.061 178.504 176.600 -0.261 0.000 0.982 293 E CA 0.550 56.863 56.400 -0.145 0.000 0.803 293 E CB 0.212 29.870 29.700 -0.069 0.000 0.755 293 E HN -0.087 nan 8.360 nan 0.000 0.453 294 R N 0.578 120.843 120.500 -0.392 0.000 2.081 294 R HA -0.122 4.208 4.340 -0.017 0.000 0.235 294 R C 2.388 178.164 176.300 -0.874 0.000 1.131 294 R CA 1.699 57.437 56.100 -0.604 0.000 0.960 294 R CB -1.315 28.559 30.300 -0.710 0.000 0.856 294 R HN 0.323 nan 8.270 nan 0.000 0.436 295 C N -0.184 118.523 119.300 -0.989 0.000 2.429 295 C HA 0.029 4.479 4.460 -0.017 0.000 0.277 295 C C 2.706 177.467 174.990 -0.382 0.000 1.262 295 C CA 0.974 59.525 59.018 -0.779 0.000 1.733 295 C CB -1.295 26.111 27.740 -0.556 0.000 2.010 295 C HN 0.648 nan 8.230 nan 0.000 0.483 296 A N -0.513 122.136 122.820 -0.285 0.000 1.902 296 A HA -0.147 4.162 4.320 -0.017 0.000 0.217 296 A C 2.274 179.764 177.584 -0.157 0.000 1.181 296 A CA 2.599 54.535 52.037 -0.168 0.000 0.623 296 A CB -1.179 17.747 19.000 -0.124 0.000 0.818 296 A HN 0.625 nan 8.150 nan 0.000 0.443 297 T N -0.110 114.325 114.554 -0.199 0.000 2.737 297 T HA -0.083 4.257 4.350 -0.017 0.000 0.265 297 T C 1.775 176.388 174.700 -0.145 0.000 1.038 297 T CA 1.443 63.449 62.100 -0.156 0.000 1.144 297 T CB -0.169 68.603 68.868 -0.160 0.000 0.866 297 T HN 0.482 nan 8.240 nan 0.000 0.434 298 E N 0.605 120.679 120.200 -0.211 0.000 2.158 298 E HA 0.149 4.489 4.350 -0.017 0.000 0.191 298 E C 0.523 177.104 176.600 -0.032 0.000 0.982 298 E CA 0.481 56.806 56.400 -0.125 0.000 0.823 298 E CB 0.071 29.672 29.700 -0.164 0.000 0.766 298 E HN 0.448 nan 8.360 nan 0.000 0.468 299 L N 1.768 122.964 121.223 -0.045 0.000 2.356 299 L HA 0.344 4.673 4.340 -0.017 0.000 0.277 299 L C 0.043 176.917 176.870 0.007 0.000 0.996 299 L CA -0.789 54.077 54.840 0.043 0.000 0.822 299 L CB 1.658 43.778 42.059 0.100 0.000 1.256 299 L HN -0.306 nan 8.230 nan 0.000 0.413 300 K N 1.804 122.220 120.400 0.026 0.000 2.123 300 K HA 0.771 5.080 4.320 -0.017 0.000 0.248 300 K C 0.416 177.020 176.600 0.007 0.000 0.969 300 K CA -0.068 56.219 56.287 0.000 0.000 0.882 300 K CB 1.920 34.416 32.500 -0.007 0.000 1.080 300 K HN 0.757 nan 8.250 nan 0.000 0.441 301 G N 0.117 108.906 108.800 -0.019 0.000 2.645 301 G HA2 -0.296 3.653 3.960 -0.017 0.000 0.239 301 G HA3 -0.296 3.653 3.960 -0.017 0.000 0.239 301 G C 0.705 175.562 174.900 -0.072 0.000 1.331 301 G CA -0.119 44.960 45.100 -0.036 0.000 0.890 301 G HN 0.372 nan 8.290 nan 0.000 0.572 302 V N -0.117 119.721 119.914 -0.127 0.000 2.490 302 V HA -0.110 4.000 4.120 -0.017 0.000 0.250 302 V C 2.249 178.122 176.094 -0.369 0.000 1.061 302 V CA 3.132 65.276 62.300 -0.261 0.000 1.064 302 V CB -0.853 30.762 31.823 -0.347 0.000 0.670 302 V HN 0.864 nan 8.190 nan 0.000 0.461 303 Y N 1.576 121.640 120.300 -0.393 0.000 2.145 303 Y HA -0.054 4.485 4.550 -0.017 0.000 0.286 303 Y C 2.282 178.101 175.900 -0.134 0.000 1.145 303 Y CA 1.950 59.868 58.100 -0.303 0.000 1.148 303 Y CB -0.949 37.431 38.460 -0.133 0.000 0.981 303 Y HN 0.245 nan 8.280 nan 0.000 0.507 304 G N -0.225 108.509 108.800 -0.110 0.000 2.418 304 G HA2 -0.268 3.682 3.960 -0.017 0.000 0.217 304 G HA3 -0.268 3.682 3.960 -0.017 0.000 0.217 304 G C 1.341 176.167 174.900 -0.124 0.000 1.158 304 G CA 1.156 46.180 45.100 -0.126 0.000 0.771 304 G HN 0.396 nan 8.290 nan 0.000 0.545 305 D N 0.976 121.303 120.400 -0.122 0.000 2.144 305 D HA -0.024 4.605 4.640 -0.017 0.000 0.199 305 D C 2.788 179.032 176.300 -0.093 0.000 0.984 305 D CA 1.162 55.109 54.000 -0.087 0.000 0.834 305 D CB -0.379 40.368 40.800 -0.088 0.000 0.955 305 D HN 0.319 nan 8.370 nan 0.000 0.465 306 A N 1.058 123.771 122.820 -0.178 0.000 1.898 306 A HA -0.130 4.180 4.320 -0.017 0.000 0.216 306 A C 2.179 179.695 177.584 -0.113 0.000 1.181 306 A CA 0.761 52.719 52.037 -0.132 0.000 0.620 306 A CB -0.429 18.500 19.000 -0.120 0.000 0.819 306 A HN 0.096 nan 8.150 nan 0.000 0.442 307 I N 0.151 120.625 120.570 -0.159 0.000 2.179 307 I HA -0.227 3.933 4.170 -0.017 0.000 0.242 307 I C 2.266 178.542 176.117 0.265 0.000 1.088 307 I CA 1.639 62.954 61.300 0.025 0.000 1.357 307 I CB -1.277 36.726 38.000 0.005 0.000 1.051 307 I HN 0.369 nan 8.210 nan 0.000 0.409 308 K N 0.184 120.716 120.400 0.220 0.000 2.063 308 K HA -0.206 4.103 4.320 -0.017 0.000 0.208 308 K C 2.079 178.787 176.600 0.181 0.000 1.048 308 K CA 1.180 57.641 56.287 0.291 0.000 0.928 308 K CB -0.336 32.265 32.500 0.168 0.000 0.713 308 K HN 0.114 nan 8.250 nan 0.000 0.442 309 L N 1.393 122.660 121.223 0.074 0.000 2.056 309 L HA -0.105 4.225 4.340 -0.017 0.000 0.207 309 L C 1.889 178.752 176.870 -0.012 0.000 1.078 309 L CA 1.416 56.276 54.840 0.032 0.000 0.749 309 L CB -0.327 41.733 42.059 0.001 0.000 0.901 309 L HN 0.122 nan 8.230 nan 0.000 0.433 310 L N -2.173 118.977 121.223 -0.121 0.000 2.083 310 L HA -0.228 4.102 4.340 -0.017 0.000 0.209 310 L C 1.906 178.644 176.870 -0.221 0.000 1.083 310 L CA 1.414 56.031 54.840 -0.371 0.000 0.752 310 L CB -0.489 41.143 42.059 -0.713 0.000 0.899 310 L HN 0.380 nan 8.230 nan 0.000 0.433 311 W N -0.227 121.062 121.300 -0.019 0.000 3.256 311 W HA 0.024 4.673 4.660 -0.019 0.000 0.269 311 W C 0.937 177.427 176.519 -0.049 0.000 1.310 311 W CA -0.726 56.584 57.345 -0.058 0.000 1.673 311 W CB 0.199 29.457 29.460 -0.338 0.000 1.115 311 W HN -0.064 nan 8.180 nan 0.000 0.686 312 E N 1.583 121.888 120.200 0.177 0.000 2.257 312 E HA 0.120 4.459 4.350 -0.017 0.000 0.278 312 E C -2.217 174.463 176.600 0.133 0.000 1.049 312 E CA -2.463 54.017 56.400 0.133 0.000 0.876 312 E CB 0.518 30.276 29.700 0.096 0.000 1.035 312 E HN -0.236 nan 8.360 nan 0.000 0.419 313 P HA -0.077 nan 4.420 nan 0.000 0.261 313 P C -0.943 176.405 177.300 0.080 0.000 1.183 313 P CA 0.058 63.224 63.100 0.109 0.000 0.761 313 P CB 0.487 32.240 31.700 0.088 0.000 0.785 314 V N 3.996 123.954 119.914 0.074 0.000 2.488 314 V HA 0.132 4.242 4.120 -0.017 0.000 0.277 314 V C 1.393 177.505 176.094 0.030 0.000 1.046 314 V CA 0.685 63.015 62.300 0.049 0.000 0.986 314 V CB 0.663 32.513 31.823 0.045 0.000 0.989 314 V HN 0.736 nan 8.190 nan 0.000 0.475 315 T N 0.832 115.399 114.554 0.021 0.000 3.200 315 T HA 0.388 4.727 4.350 -0.017 0.000 0.284 315 T C -0.204 174.498 174.700 0.004 0.000 1.009 315 T CA 0.061 62.169 62.100 0.013 0.000 0.907 315 T CB 0.132 69.009 68.868 0.015 0.000 1.120 315 T HN 0.632 nan 8.240 nan 0.000 0.534 316 V N -2.372 117.541 119.914 -0.001 0.000 3.078 316 V HA 0.833 4.943 4.120 -0.017 0.000 0.311 316 V C -3.039 173.044 176.094 -0.018 0.000 1.138 316 V CA -2.793 59.501 62.300 -0.010 0.000 1.007 316 V CB 0.879 32.694 31.823 -0.013 0.000 1.045 316 V HN -0.054 nan 8.190 nan 0.000 0.432 317 P HA 0.308 nan 4.420 nan 0.000 0.267 317 P C -0.260 177.013 177.300 -0.046 0.000 1.200 317 P CA -0.128 62.956 63.100 -0.026 0.000 0.772 317 P CB 0.265 31.953 31.700 -0.021 0.000 0.855 318 L N 1.733 122.926 121.223 -0.049 0.000 2.467 318 L HA 0.110 4.439 4.340 -0.017 0.000 0.270 318 L C 0.826 177.634 176.870 -0.103 0.000 1.205 318 L CA -0.195 54.594 54.840 -0.085 0.000 0.828 318 L CB -0.162 41.867 42.059 -0.051 0.000 1.101 318 L HN 0.236 nan 8.230 nan 0.000 0.479 319 L N 0.926 122.016 121.223 -0.221 0.000 2.454 319 L HA 0.381 4.710 4.340 -0.017 0.000 0.256 319 L C 0.350 177.223 176.870 0.006 0.000 1.136 319 L CA -0.109 54.621 54.840 -0.184 0.000 0.804 319 L CB 1.286 43.108 42.059 -0.395 0.000 1.181 319 L HN 0.554 nan 8.230 nan 0.000 0.469 320 S N 0.104 115.896 115.700 0.152 0.000 2.526 320 S HA 0.633 5.093 4.470 -0.017 0.000 0.293 320 S C -0.356 174.413 174.600 0.282 0.000 1.092 320 S CA -0.778 57.562 58.200 0.233 0.000 0.980 320 S CB 1.236 64.500 63.200 0.106 0.000 1.048 320 S HN 0.462 nan 8.310 nan 0.000 0.483 321 M N 0.000 119.695 119.600 0.158 0.000 2.572 321 M HA 0.000 4.470 4.480 -0.017 0.000 0.227 321 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 321 M CB 0.000 32.475 32.600 -0.207 0.000 1.302 321 M HN 0.000 nan 8.290 nan 0.000 0.411