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 3g0h_1_A DATA FIRST_RESID 60 DATA SEQUENCE SLLNKLIRSN LVDNTNQVEV LQRDPNSPLY SVKSFEELRL KPQLLQGVYA DATA SEQUENCE MGFNRPSKIQ ENALPLMLAE PPQNLIAQSQ SGTGKTAAFV LAMLSQVEPA DATA SEQUENCE NKYPQCLCLS PTYELALQTG KVIEQMGKFY PELKLAYAVR GNKLERGQKI DATA SEQUENCE SEQIVIGTPG TVLDWCSKLK FIDPKKIKVF VLDEADVMIA TQGHQDQSIR DATA SEQUENCE IQRMLPRNCQ MLLFSATFED SVWKFAQKVV PDPNVIKLKR EEETLDTIKQ DATA SEQUENCE YYVLCSSRDE KFQALCNLYG AITIAQAMIF CHTRKTASWL AAELSKEGHQ DATA SEQUENCE VALLSGEMMV EQRAAVIERF REGKEKVLVT TNVCARGIDV EQVSVVINFD DATA SEQUENCE LPVDKDGNPD NETYLHRIGR TGRFGKRGLA VNMVDSKHSM NILNRIQEHF DATA SEQUENCE NKKIERLD 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 60 S HA 0.000 nan 4.470 nan 0.000 0.327 60 S C 0.000 174.590 174.600 -0.016 0.000 1.055 60 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 60 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 61 L N -1.088 120.122 121.223 -0.023 0.000 2.510 61 L HA 0.799 5.084 4.340 -0.091 0.000 0.252 61 L C 0.780 177.626 176.870 -0.041 0.000 1.091 61 L CA -1.079 53.742 54.840 -0.033 0.000 0.888 61 L CB 0.516 42.552 42.059 -0.039 0.000 1.507 61 L HN 0.347 nan 8.230 nan 0.000 0.407 62 L N 1.630 122.820 121.223 -0.055 0.000 2.013 62 L HA -0.102 4.183 4.340 -0.091 0.000 0.212 62 L C 1.844 178.669 176.870 -0.075 0.000 1.073 62 L CA 2.396 57.198 54.840 -0.064 0.000 0.753 62 L CB -0.977 41.026 42.059 -0.093 0.000 0.890 62 L HN 0.965 nan 8.230 nan 0.000 0.432 63 N N -0.475 118.165 118.700 -0.100 0.000 2.521 63 N HA -0.142 4.543 4.740 -0.091 0.000 0.188 63 N C 1.600 177.077 175.510 -0.055 0.000 1.146 63 N CA 0.463 53.455 53.050 -0.096 0.000 0.893 63 N CB -0.222 38.193 38.487 -0.121 0.000 0.975 63 N HN 0.367 nan 8.380 nan 0.000 0.451 64 K N -0.228 120.145 120.400 -0.044 0.000 2.504 64 K HA 0.032 4.297 4.320 -0.091 0.000 0.195 64 K C 1.268 177.856 176.600 -0.020 0.000 1.036 64 K CA 0.461 56.730 56.287 -0.030 0.000 0.984 64 K CB -0.196 32.289 32.500 -0.024 0.000 0.788 64 K HN 0.221 nan 8.250 nan 0.000 0.488 65 L N 1.105 122.317 121.223 -0.018 0.000 2.737 65 L HA 0.105 4.390 4.340 -0.091 0.000 0.246 65 L C 1.603 178.476 176.870 0.004 0.000 1.153 65 L CA 0.785 55.623 54.840 -0.004 0.000 0.920 65 L CB -1.320 40.742 42.059 0.004 0.000 1.090 65 L HN 0.195 nan 8.230 nan 0.000 0.430 66 I N -0.747 119.821 120.570 -0.004 0.000 2.226 66 I HA -0.293 3.822 4.170 -0.091 0.000 0.245 66 I C 2.805 178.921 176.117 -0.002 0.000 1.100 66 I CA 1.856 63.156 61.300 -0.001 0.000 1.374 66 I CB -0.191 37.801 38.000 -0.014 0.000 1.057 66 I HN 0.653 nan 8.210 nan 0.000 0.413 67 R N 0.502 120.998 120.500 -0.007 0.000 2.170 67 R HA -0.215 4.070 4.340 -0.091 0.000 0.242 67 R C 2.308 178.608 176.300 -0.000 0.000 1.145 67 R CA 1.786 57.883 56.100 -0.006 0.000 0.984 67 R CB -0.320 29.976 30.300 -0.008 0.000 0.869 67 R HN 0.210 nan 8.270 nan 0.000 0.455 68 S N 0.408 116.110 115.700 0.004 0.000 2.383 68 S HA -0.098 4.317 4.470 -0.091 0.000 0.229 68 S C 1.204 175.810 174.600 0.009 0.000 1.030 68 S CA 1.584 59.789 58.200 0.008 0.000 1.002 68 S CB -0.182 63.025 63.200 0.012 0.000 0.829 68 S HN 0.540 nan 8.310 nan 0.000 0.467 69 N N 1.028 119.734 118.700 0.011 0.000 2.422 69 N HA 0.129 4.814 4.740 -0.091 0.000 0.181 69 N C 1.774 177.288 175.510 0.007 0.000 1.080 69 N CA 0.889 53.946 53.050 0.012 0.000 0.893 69 N CB -0.804 37.692 38.487 0.016 0.000 0.973 69 N HN 0.439 nan 8.380 nan 0.000 0.456 70 L N -0.223 121.002 121.223 0.002 0.000 2.043 70 L HA 0.082 4.367 4.340 -0.091 0.000 0.212 70 L C 1.315 178.186 176.870 0.000 0.000 1.075 70 L CA 1.611 56.450 54.840 -0.002 0.000 0.752 70 L CB -1.046 41.009 42.059 -0.006 0.000 0.891 70 L HN 0.145 nan 8.230 nan 0.000 0.432 71 V N 0.687 120.603 119.914 0.003 0.000 2.313 71 V HA 0.433 4.498 4.120 -0.091 0.000 0.262 71 V C -0.799 175.300 176.094 0.009 0.000 1.011 71 V CA -0.896 61.407 62.300 0.005 0.000 0.858 71 V CB 0.339 32.165 31.823 0.004 0.000 1.104 71 V HN 0.646 nan 8.190 nan 0.000 0.456 72 D N 2.618 123.025 120.400 0.012 0.000 2.433 72 D HA 0.165 4.751 4.640 -0.091 0.000 0.255 72 D C 0.402 176.711 176.300 0.016 0.000 1.226 72 D CA -0.005 54.003 54.000 0.014 0.000 1.015 72 D CB 0.672 41.482 40.800 0.017 0.000 1.091 72 D HN 0.569 nan 8.370 nan 0.000 0.527 73 N N -0.434 118.276 118.700 0.016 0.000 2.479 73 N HA -0.056 4.630 4.740 -0.091 0.000 0.257 73 N C 0.819 176.341 175.510 0.020 0.000 1.232 73 N CA 0.229 53.289 53.050 0.016 0.000 0.920 73 N CB 0.852 39.348 38.487 0.015 0.000 1.105 73 N HN 0.173 nan 8.380 nan 0.000 0.444 74 T N 2.631 117.196 114.554 0.019 0.000 2.620 74 T HA -0.210 4.085 4.350 -0.091 0.000 0.267 74 T C 0.709 175.425 174.700 0.027 0.000 1.044 74 T CA 1.747 63.860 62.100 0.021 0.000 1.161 74 T CB -0.235 68.644 68.868 0.017 0.000 0.862 74 T HN 0.655 nan 8.240 nan 0.000 0.438 75 N N 0.391 119.108 118.700 0.027 0.000 2.467 75 N HA 0.232 4.917 4.740 -0.091 0.000 0.278 75 N C 1.178 176.709 175.510 0.035 0.000 1.306 75 N CA -0.206 52.864 53.050 0.033 0.000 0.905 75 N CB 0.500 39.005 38.487 0.030 0.000 1.236 75 N HN 0.371 nan 8.380 nan 0.000 0.509 76 Q N 0.182 120.003 119.800 0.034 0.000 2.002 76 Q HA -0.156 4.129 4.340 -0.091 0.000 0.204 76 Q C 1.425 177.447 176.000 0.036 0.000 0.988 76 Q CA 1.736 57.557 55.803 0.030 0.000 0.843 76 Q CB 0.093 28.848 28.738 0.029 0.000 0.908 76 Q HN 0.229 nan 8.270 nan 0.000 0.420 77 V N 1.019 120.967 119.914 0.056 0.000 2.427 77 V HA -0.227 3.838 4.120 -0.091 0.000 0.248 77 V C 2.256 178.393 176.094 0.071 0.000 1.051 77 V CA 2.129 64.473 62.300 0.074 0.000 1.048 77 V CB -0.696 31.210 31.823 0.139 0.000 0.666 77 V HN 0.480 nan 8.190 nan 0.000 0.456 78 E N 0.132 120.375 120.200 0.070 0.000 2.077 78 E HA -0.195 4.100 4.350 -0.091 0.000 0.193 78 E C 2.209 178.843 176.600 0.056 0.000 0.989 78 E CA 1.625 58.065 56.400 0.067 0.000 0.800 78 E CB -0.005 29.731 29.700 0.059 0.000 0.746 78 E HN 0.438 nan 8.360 nan 0.000 0.452 79 V N 1.249 121.189 119.914 0.044 0.000 2.407 79 V HA -0.264 3.801 4.120 -0.091 0.000 0.248 79 V C 2.411 178.528 176.094 0.039 0.000 1.055 79 V CA 1.381 63.703 62.300 0.038 0.000 1.049 79 V CB -0.413 31.424 31.823 0.024 0.000 0.662 79 V HN 0.320 nan 8.190 nan 0.000 0.455 80 L N -0.442 120.796 121.223 0.026 0.000 2.017 80 L HA -0.211 4.074 4.340 -0.091 0.000 0.208 80 L C 2.490 179.393 176.870 0.055 0.000 1.073 80 L CA 1.567 56.413 54.840 0.010 0.000 0.745 80 L CB -0.587 41.452 42.059 -0.033 0.000 0.894 80 L HN 0.341 nan 8.230 nan 0.000 0.432 81 Q N -0.009 119.827 119.800 0.061 0.000 2.557 81 Q HA -0.093 4.193 4.340 -0.091 0.000 0.217 81 Q C 1.270 177.364 176.000 0.157 0.000 0.978 81 Q CA 0.539 56.395 55.803 0.088 0.000 0.950 81 Q CB 0.076 28.845 28.738 0.052 0.000 0.991 81 Q HN 0.484 nan 8.270 nan 0.000 0.533 82 R N -0.004 120.618 120.500 0.202 0.000 2.509 82 R HA 0.079 4.364 4.340 -0.091 0.000 0.297 82 R C -0.455 176.012 176.300 0.277 0.000 0.951 82 R CA -0.068 56.195 56.100 0.271 0.000 1.103 82 R CB 0.688 31.066 30.300 0.131 0.000 1.283 82 R HN 0.030 nan 8.270 nan 0.000 0.534 83 D N 0.764 121.243 120.400 0.132 0.000 2.349 83 D HA 0.192 4.777 4.640 -0.091 0.000 0.232 83 D C -1.873 174.085 176.300 -0.570 0.000 1.071 83 D CA -2.520 51.391 54.000 -0.147 0.000 0.832 83 D CB 1.975 42.726 40.800 -0.082 0.000 1.086 83 D HN -0.241 nan 8.370 nan 0.000 0.504 84 P HA -0.133 nan 4.420 nan 0.000 0.216 84 P C 0.910 177.910 177.300 -0.500 0.000 1.150 84 P CA 0.777 63.201 63.100 -1.127 0.000 0.843 84 P CB 0.214 31.545 31.700 -0.615 0.000 0.787 85 N N -0.895 117.624 118.700 -0.301 0.000 2.550 85 N HA -0.042 4.643 4.740 -0.091 0.000 0.186 85 N C 0.126 175.562 175.510 -0.125 0.000 1.110 85 N CA 0.371 53.321 53.050 -0.167 0.000 0.912 85 N CB -0.500 37.913 38.487 -0.122 0.000 0.968 85 N HN -0.053 nan 8.380 nan 0.000 0.448 86 S N 0.154 115.776 115.700 -0.130 0.000 2.537 86 S HA 0.327 4.743 4.470 -0.091 0.000 0.275 86 S C -1.778 172.802 174.600 -0.034 0.000 1.272 86 S CA -1.555 56.602 58.200 -0.071 0.000 1.050 86 S CB 1.120 64.292 63.200 -0.047 0.000 0.961 86 S HN 0.123 nan 8.310 nan 0.000 0.496 87 P HA 0.071 nan 4.420 nan 0.000 0.242 87 P C 0.561 177.816 177.300 -0.074 0.000 1.197 87 P CA 0.532 63.609 63.100 -0.040 0.000 0.765 87 P CB -0.035 31.634 31.700 -0.052 0.000 0.936 88 L N -2.139 119.008 121.223 -0.127 0.000 2.611 88 L HA 0.185 4.470 4.340 -0.091 0.000 0.229 88 L C 1.068 177.923 176.870 -0.025 0.000 1.137 88 L CA -0.592 54.125 54.840 -0.206 0.000 0.901 88 L CB -0.818 40.995 42.059 -0.410 0.000 1.098 88 L HN -0.059 nan 8.230 nan 0.000 0.456 89 Y N 1.019 121.261 120.300 -0.096 0.000 2.511 89 Y HA 0.058 4.554 4.550 -0.091 0.000 0.332 89 Y C 0.536 176.405 175.900 -0.052 0.000 1.177 89 Y CA 0.244 58.306 58.100 -0.062 0.000 1.422 89 Y CB 0.875 39.306 38.460 -0.049 0.000 1.271 89 Y HN -0.055 nan 8.280 nan 0.000 0.550 90 S N 5.858 121.195 115.700 -0.606 0.000 2.774 90 S HA 0.306 4.721 4.470 -0.091 0.000 0.297 90 S C 0.104 174.311 174.600 -0.654 0.000 1.143 90 S CA -0.644 57.264 58.200 -0.486 0.000 1.090 90 S CB 0.480 63.530 63.200 -0.250 0.000 1.019 90 S HN 0.740 nan 8.310 nan 0.000 0.482 91 V N 2.361 121.944 119.914 -0.552 0.000 3.590 91 V HA 0.442 4.507 4.120 -0.091 0.000 0.265 91 V C 0.456 176.437 176.094 -0.188 0.000 1.239 91 V CA 0.249 62.333 62.300 -0.359 0.000 1.117 91 V CB -0.994 30.689 31.823 -0.234 0.000 0.818 91 V HN 0.763 nan 8.190 nan 0.000 0.451 92 K N 0.970 121.262 120.400 -0.180 0.000 2.469 92 K HA 0.599 4.864 4.320 -0.091 0.000 0.254 92 K C -0.372 176.151 176.600 -0.129 0.000 0.939 92 K CA 0.113 56.331 56.287 -0.116 0.000 0.812 92 K CB 2.265 34.714 32.500 -0.086 0.000 1.301 92 K HN 0.229 nan 8.250 nan 0.000 0.433 93 S N 0.844 116.507 115.700 -0.060 0.000 2.617 93 S HA 0.182 4.597 4.470 -0.091 0.000 0.259 93 S C 0.899 175.479 174.600 -0.034 0.000 1.301 93 S CA -0.572 57.620 58.200 -0.012 0.000 0.984 93 S CB -0.050 63.201 63.200 0.085 0.000 0.954 93 S HN 0.556 nan 8.310 nan 0.000 0.572 94 F N 1.611 121.591 119.950 0.049 0.000 2.186 94 F HA -0.052 4.419 4.527 -0.092 0.000 0.299 94 F C 2.687 178.491 175.800 0.006 0.000 1.090 94 F CA 1.501 59.495 58.000 -0.009 0.000 1.307 94 F CB -0.143 38.771 39.000 -0.144 0.000 1.019 94 F HN 0.673 nan 8.300 nan 0.000 0.489 95 E N 0.390 120.730 120.200 0.233 0.000 2.204 95 E HA -0.195 4.100 4.350 -0.091 0.000 0.194 95 E C 1.410 178.065 176.600 0.091 0.000 0.989 95 E CA 1.051 57.541 56.400 0.149 0.000 0.824 95 E CB -0.767 29.018 29.700 0.142 0.000 0.756 95 E HN 0.547 nan 8.360 nan 0.000 0.477 96 E N 0.711 120.951 120.200 0.068 0.000 2.418 96 E HA 0.014 4.309 4.350 -0.091 0.000 0.197 96 E C 1.807 178.424 176.600 0.029 0.000 1.026 96 E CA 0.191 56.611 56.400 0.034 0.000 0.862 96 E CB -0.038 29.667 29.700 0.009 0.000 0.799 96 E HN 0.281 nan 8.360 nan 0.000 0.518 97 L N -0.047 121.203 121.223 0.044 0.000 2.591 97 L HA 0.121 4.406 4.340 -0.091 0.000 0.228 97 L C 0.180 177.089 176.870 0.065 0.000 1.133 97 L CA -0.147 54.723 54.840 0.050 0.000 0.880 97 L CB 0.038 42.137 42.059 0.065 0.000 1.033 97 L HN -0.019 nan 8.230 nan 0.000 0.450 98 R N 0.291 120.830 120.500 0.065 0.000 3.416 98 R HA -0.150 4.135 4.340 -0.091 0.000 0.263 98 R C -0.322 176.013 176.300 0.058 0.000 1.053 98 R CA 0.501 56.635 56.100 0.056 0.000 0.705 98 R CB -2.561 27.765 30.300 0.044 0.000 1.124 98 R HN 0.269 nan 8.270 nan 0.000 0.444 99 L N 0.303 121.566 121.223 0.067 0.000 2.473 99 L HA 0.126 4.412 4.340 -0.091 0.000 0.268 99 L C 1.161 178.056 176.870 0.041 0.000 1.215 99 L CA -0.118 54.757 54.840 0.058 0.000 0.823 99 L CB 0.341 42.431 42.059 0.053 0.000 1.099 99 L HN 0.140 nan 8.230 nan 0.000 0.483 100 K N 1.775 122.204 120.400 0.047 0.000 2.380 100 K HA 0.026 4.291 4.320 -0.091 0.000 0.267 100 K C -1.590 175.011 176.600 0.001 0.000 0.990 100 K CA -1.071 55.242 56.287 0.043 0.000 0.946 100 K CB 0.217 32.773 32.500 0.093 0.000 0.937 100 K HN 0.301 nan 8.250 nan 0.000 0.491 101 P HA -0.175 nan 4.420 nan 0.000 0.215 101 P C 0.651 177.867 177.300 -0.139 0.000 1.153 101 P CA 1.336 64.392 63.100 -0.073 0.000 0.853 101 P CB 0.260 31.915 31.700 -0.076 0.000 0.788 102 Q N -1.070 118.632 119.800 -0.163 0.000 2.224 102 Q HA -0.011 4.274 4.340 -0.091 0.000 0.203 102 Q C 1.956 177.898 176.000 -0.096 0.000 0.970 102 Q CA 1.012 56.673 55.803 -0.237 0.000 0.865 102 Q CB -0.751 27.644 28.738 -0.572 0.000 0.922 102 Q HN 0.276 nan 8.270 nan 0.000 0.445 103 L N -0.894 120.315 121.223 -0.025 0.000 2.446 103 L HA 0.019 4.304 4.340 -0.091 0.000 0.219 103 L C 1.487 178.277 176.870 -0.134 0.000 1.116 103 L CA 0.036 54.873 54.840 -0.005 0.000 0.844 103 L CB 0.037 42.130 42.059 0.056 0.000 0.970 103 L HN 0.228 nan 8.230 nan 0.000 0.457 104 L N -0.558 120.565 121.223 -0.166 0.000 2.202 104 L HA -0.042 4.243 4.340 -0.091 0.000 0.205 104 L C 2.416 179.107 176.870 -0.297 0.000 1.083 104 L CA 1.539 56.218 54.840 -0.269 0.000 0.790 104 L CB -0.268 41.719 42.059 -0.120 0.000 0.942 104 L HN 0.169 nan 8.230 nan 0.000 0.452 105 Q N -0.873 118.757 119.800 -0.283 0.000 2.050 105 Q HA -0.131 4.155 4.340 -0.091 0.000 0.202 105 Q C 2.090 177.866 176.000 -0.373 0.000 0.980 105 Q CA 1.502 57.019 55.803 -0.477 0.000 0.840 105 Q CB -0.603 27.547 28.738 -0.979 0.000 0.898 105 Q HN 0.619 nan 8.270 nan 0.000 0.424 106 G N 0.190 108.921 108.800 -0.115 0.000 2.442 106 G HA2 -0.247 3.658 3.960 -0.091 0.000 0.219 106 G HA3 -0.247 3.658 3.960 -0.091 0.000 0.219 106 G C 1.490 176.279 174.900 -0.186 0.000 1.141 106 G CA 0.971 46.152 45.100 0.135 0.000 0.763 106 G HN 0.206 nan 8.290 nan 0.000 0.554 107 V N -0.133 119.545 119.914 -0.394 0.000 2.244 107 V HA -0.164 3.902 4.120 -0.091 0.000 0.244 107 V C 2.436 178.160 176.094 -0.617 0.000 1.042 107 V CA 1.628 63.509 62.300 -0.697 0.000 1.006 107 V CB -0.706 30.494 31.823 -1.037 0.000 0.641 107 V HN 0.406 nan 8.190 nan 0.000 0.446 108 Y N 0.703 120.790 120.300 -0.356 0.000 2.224 108 Y HA -0.148 4.348 4.550 -0.089 0.000 0.289 108 Y C 2.506 178.306 175.900 -0.165 0.000 1.146 108 Y CA 0.894 58.862 58.100 -0.219 0.000 1.182 108 Y CB -1.258 37.098 38.460 -0.172 0.000 0.983 108 Y HN 0.211 nan 8.280 nan 0.000 0.524 109 A N -0.172 122.651 122.820 0.006 0.000 2.024 109 A HA -0.214 4.052 4.320 -0.091 0.000 0.220 109 A C 2.119 179.668 177.584 -0.059 0.000 1.164 109 A CA 1.742 53.807 52.037 0.048 0.000 0.643 109 A CB -0.751 18.405 19.000 0.259 0.000 0.806 109 A HN 0.448 nan 8.150 nan 0.000 0.451 110 M N -1.426 118.033 119.600 -0.236 0.000 2.618 110 M HA 0.134 4.559 4.480 -0.091 0.000 0.240 110 M C 1.422 177.653 176.300 -0.115 0.000 1.123 110 M CA 0.812 55.916 55.300 -0.327 0.000 1.060 110 M CB -0.093 31.985 32.600 -0.869 0.000 1.535 110 M HN 0.663 nan 8.290 nan 0.000 0.507 111 G N 0.791 109.589 108.800 -0.003 0.000 2.159 111 G HA2 -0.237 3.668 3.960 -0.091 0.000 0.256 111 G HA3 -0.237 3.668 3.960 -0.091 0.000 0.256 111 G C -0.113 174.967 174.900 0.299 0.000 0.977 111 G CA -0.469 44.712 45.100 0.135 0.000 0.652 111 G HN 0.333 nan 8.290 nan 0.000 0.531 112 F N 1.274 121.212 119.950 -0.020 0.000 2.538 112 F HA 0.315 4.788 4.527 -0.091 0.000 0.371 112 F C 1.463 177.369 175.800 0.177 0.000 1.087 112 F CA -0.759 57.244 58.000 0.004 0.000 1.250 112 F CB 0.534 39.446 39.000 -0.148 0.000 1.110 112 F HN 0.008 nan 8.300 nan 0.000 0.570 113 N N 2.038 120.985 118.700 0.412 0.000 2.482 113 N HA 0.062 4.747 4.740 -0.091 0.000 0.179 113 N C 0.209 176.015 175.510 0.493 0.000 1.039 113 N CA 0.492 53.790 53.050 0.413 0.000 0.884 113 N CB 0.610 39.244 38.487 0.245 0.000 1.113 113 N HN 0.350 nan 8.380 nan 0.000 0.440 114 R N 0.587 121.327 120.500 0.401 0.000 2.626 114 R HA 0.390 4.675 4.340 -0.091 0.000 0.274 114 R C -2.783 173.444 176.300 -0.121 0.000 1.031 114 R CA -1.556 54.614 56.100 0.117 0.000 0.898 114 R CB 2.217 32.551 30.300 0.056 0.000 1.222 114 R HN -0.007 nan 8.270 nan 0.000 0.455 115 P HA 0.037 nan 4.420 nan 0.000 0.271 115 P C -0.001 177.194 177.300 -0.174 0.000 1.218 115 P CA -0.120 62.623 63.100 -0.596 0.000 0.780 115 P CB 0.721 31.922 31.700 -0.831 0.000 0.901 116 S N 1.668 117.368 115.700 -0.001 0.000 2.608 116 S HA 0.147 4.562 4.470 -0.091 0.000 0.261 116 S C 1.435 176.029 174.600 -0.011 0.000 1.314 116 S CA -0.344 57.872 58.200 0.028 0.000 0.992 116 S CB 0.662 63.932 63.200 0.117 0.000 0.935 116 S HN 0.345 nan 8.310 nan 0.000 0.564 117 K N -0.102 120.301 120.400 0.005 0.000 2.015 117 K HA -0.163 4.102 4.320 -0.091 0.000 0.216 117 K C 1.859 178.491 176.600 0.054 0.000 1.052 117 K CA 1.852 58.158 56.287 0.032 0.000 0.937 117 K CB -0.642 31.893 32.500 0.058 0.000 0.719 117 K HN 0.621 nan 8.250 nan 0.000 0.446 118 I N 1.342 121.966 120.570 0.090 0.000 2.286 118 I HA -0.246 3.869 4.170 -0.091 0.000 0.248 118 I C 1.844 178.056 176.117 0.158 0.000 1.115 118 I CA 1.525 62.917 61.300 0.153 0.000 1.392 118 I CB -0.245 37.891 38.000 0.226 0.000 1.065 118 I HN 0.299 nan 8.210 nan 0.000 0.418 119 Q N -0.117 119.749 119.800 0.110 0.000 2.046 119 Q HA -0.211 4.074 4.340 -0.091 0.000 0.200 119 Q C 2.172 178.193 176.000 0.035 0.000 0.975 119 Q CA 1.805 57.659 55.803 0.085 0.000 0.836 119 Q CB -0.249 28.526 28.738 0.061 0.000 0.896 119 Q HN 0.570 nan 8.270 nan 0.000 0.428 120 E N 0.408 120.593 120.200 -0.025 0.000 2.085 120 E HA -0.161 4.134 4.350 -0.091 0.000 0.194 120 E C 1.734 178.339 176.600 0.009 0.000 0.994 120 E CA 0.906 57.277 56.400 -0.049 0.000 0.801 120 E CB 0.021 29.671 29.700 -0.083 0.000 0.743 120 E HN 0.364 nan 8.360 nan 0.000 0.453 121 N N -0.171 118.555 118.700 0.043 0.000 2.336 121 N HA -0.010 4.675 4.740 -0.091 0.000 0.177 121 N C 1.691 177.253 175.510 0.087 0.000 1.018 121 N CA 0.794 53.879 53.050 0.058 0.000 0.878 121 N CB 0.164 38.688 38.487 0.062 0.000 0.997 121 N HN 0.045 nan 8.380 nan 0.000 0.433 122 A N 1.434 124.335 122.820 0.135 0.000 1.898 122 A HA 0.059 4.325 4.320 -0.091 0.000 0.214 122 A C 2.323 180.008 177.584 0.169 0.000 1.183 122 A CA 0.559 52.711 52.037 0.191 0.000 0.622 122 A CB -0.584 18.628 19.000 0.352 0.000 0.824 122 A HN 0.092 nan 8.150 nan 0.000 0.444 123 L N -0.306 121.002 121.223 0.142 0.000 2.046 123 L HA -0.112 4.173 4.340 -0.091 0.000 0.208 123 L C -0.529 176.397 176.870 0.095 0.000 1.077 123 L CA 1.489 56.402 54.840 0.122 0.000 0.747 123 L CB -1.202 40.923 42.059 0.109 0.000 0.896 123 L HN 0.237 nan 8.230 nan 0.000 0.432 124 P HA -0.192 nan 4.420 nan 0.000 0.215 124 P C 1.880 179.217 177.300 0.063 0.000 1.157 124 P CA 1.459 64.595 63.100 0.059 0.000 0.868 124 P CB 0.028 31.755 31.700 0.045 0.000 0.788 125 L N -2.248 119.016 121.223 0.070 0.000 2.131 125 L HA -0.130 4.155 4.340 -0.091 0.000 0.210 125 L C 2.524 179.439 176.870 0.075 0.000 1.092 125 L CA 1.473 56.352 54.840 0.064 0.000 0.759 125 L CB -0.682 41.414 42.059 0.063 0.000 0.903 125 L HN -0.002 nan 8.230 nan 0.000 0.435 126 M N -1.108 118.554 119.600 0.102 0.000 2.334 126 M HA -0.066 4.359 4.480 -0.091 0.000 0.266 126 M C 1.982 178.337 176.300 0.091 0.000 1.082 126 M CA 1.250 56.619 55.300 0.114 0.000 1.141 126 M CB 0.059 32.760 32.600 0.168 0.000 1.380 126 M HN 0.202 nan 8.290 nan 0.000 0.440 127 L N -0.073 121.200 121.223 0.082 0.000 2.446 127 L HA 0.199 4.484 4.340 -0.091 0.000 0.219 127 L C 1.249 178.152 176.870 0.055 0.000 1.116 127 L CA -0.651 54.230 54.840 0.068 0.000 0.844 127 L CB -0.597 41.502 42.059 0.067 0.000 0.970 127 L HN 0.111 nan 8.230 nan 0.000 0.457 128 A N 0.968 123.819 122.820 0.052 0.000 2.555 128 A HA 0.043 4.309 4.320 -0.091 0.000 0.233 128 A C 0.095 177.702 177.584 0.037 0.000 1.060 128 A CA 0.348 52.409 52.037 0.041 0.000 0.759 128 A CB 0.071 19.093 19.000 0.037 0.000 0.995 128 A HN 0.267 nan 8.150 nan 0.000 0.506 129 E N 1.461 121.680 120.200 0.031 0.000 2.210 129 E HA 0.615 4.910 4.350 -0.091 0.000 0.266 129 E C -2.224 174.390 176.600 0.023 0.000 0.883 129 E CA -1.490 54.928 56.400 0.028 0.000 0.761 129 E CB 1.010 30.727 29.700 0.028 0.000 1.156 129 E HN 0.646 nan 8.360 nan 0.000 0.412 130 P HA 0.409 nan 4.420 nan 0.000 0.276 130 P C -2.579 174.736 177.300 0.025 0.000 1.252 130 P CA -1.430 61.684 63.100 0.023 0.000 0.802 130 P CB -0.134 31.576 31.700 0.018 0.000 1.035 131 P HA 0.130 nan 4.420 nan 0.000 0.265 131 P C -0.531 176.786 177.300 0.028 0.000 1.187 131 P CA 0.292 63.413 63.100 0.035 0.000 0.766 131 P CB 0.314 32.038 31.700 0.040 0.000 0.820 132 Q N 2.277 122.096 119.800 0.030 0.000 2.372 132 Q HA 0.337 4.622 4.340 -0.091 0.000 0.273 132 Q C -0.692 175.321 176.000 0.022 0.000 1.078 132 Q CA -0.866 54.949 55.803 0.019 0.000 0.806 132 Q CB 1.089 29.834 28.738 0.013 0.000 1.332 132 Q HN 0.277 nan 8.270 nan 0.000 0.435 133 N N 1.764 120.468 118.700 0.006 0.000 2.415 133 N HA 0.352 5.037 4.740 -0.091 0.000 0.248 133 N C -1.186 174.310 175.510 -0.022 0.000 1.271 133 N CA -0.021 53.029 53.050 -0.001 0.000 0.913 133 N CB 0.584 39.058 38.487 -0.021 0.000 1.129 133 N HN 0.537 nan 8.380 nan 0.000 0.444 134 L N 0.952 122.155 121.223 -0.034 0.000 2.493 134 L HA 0.546 4.831 4.340 -0.091 0.000 0.265 134 L C -1.551 175.225 176.870 -0.157 0.000 0.954 134 L CA -0.320 54.474 54.840 -0.077 0.000 0.844 134 L CB 1.338 43.379 42.059 -0.030 0.000 1.302 134 L HN 0.474 nan 8.230 nan 0.000 0.405 135 I N 4.961 125.405 120.570 -0.211 0.000 2.354 135 I HA 0.778 4.894 4.170 -0.091 0.000 0.286 135 I C -0.197 175.784 176.117 -0.226 0.000 1.007 135 I CA -0.395 60.741 61.300 -0.274 0.000 1.167 135 I CB 1.631 39.354 38.000 -0.460 0.000 1.320 135 I HN 0.743 nan 8.210 nan 0.000 0.458 136 A N 6.015 128.657 122.820 -0.297 0.000 2.414 136 A HA 0.709 4.974 4.320 -0.091 0.000 0.306 136 A C -0.997 176.623 177.584 0.060 0.000 1.054 136 A CA -0.563 51.326 52.037 -0.247 0.000 0.724 136 A CB 1.893 20.531 19.000 -0.603 0.000 1.267 136 A HN 0.688 nan 8.150 nan 0.000 0.418 137 Q N 1.183 121.090 119.800 0.179 0.000 2.330 137 Q HA 0.673 4.959 4.340 -0.091 0.000 0.269 137 Q C -1.044 175.087 176.000 0.218 0.000 1.022 137 Q CA -0.326 55.677 55.803 0.334 0.000 0.796 137 Q CB 1.624 30.553 28.738 0.318 0.000 1.271 137 Q HN 0.861 nan 8.270 nan 0.000 0.450 138 S N 2.595 118.446 115.700 0.250 0.000 2.556 138 S HA 0.395 4.810 4.470 -0.091 0.000 0.271 138 S C -1.198 173.495 174.600 0.155 0.000 1.135 138 S CA -0.609 57.701 58.200 0.184 0.000 0.858 138 S CB 1.713 65.036 63.200 0.206 0.000 1.114 138 S HN 0.722 nan 8.310 nan 0.000 0.468 139 Q N 1.307 121.163 119.800 0.092 0.000 2.651 139 Q HA 0.347 4.632 4.340 -0.091 0.000 0.224 139 Q C 0.214 176.255 176.000 0.069 0.000 1.094 139 Q CA 0.164 55.999 55.803 0.053 0.000 1.018 139 Q CB 0.191 28.935 28.738 0.009 0.000 1.292 139 Q HN 0.696 nan 8.270 nan 0.000 0.588 140 S N 0.344 116.067 115.700 0.038 0.000 2.558 140 S HA 0.269 4.684 4.470 -0.091 0.000 0.287 140 S C 0.872 175.513 174.600 0.069 0.000 1.321 140 S CA 0.193 58.432 58.200 0.065 0.000 1.048 140 S CB -0.063 63.155 63.200 0.030 0.000 0.844 140 S HN 0.943 nan 8.310 nan 0.000 0.512 141 G N 1.980 110.847 108.800 0.111 0.000 2.390 141 G HA2 -0.291 3.614 3.960 -0.091 0.000 0.299 141 G HA3 -0.291 3.614 3.960 -0.091 0.000 0.299 141 G C 0.518 175.526 174.900 0.180 0.000 1.002 141 G CA 0.621 45.810 45.100 0.149 0.000 0.979 141 G HN 1.099 nan 8.290 nan 0.000 0.513 142 T N -3.428 111.223 114.554 0.161 0.000 3.085 142 T HA 0.490 4.786 4.350 -0.091 0.000 0.264 142 T C 1.716 176.588 174.700 0.287 0.000 1.019 142 T CA 0.869 63.036 62.100 0.111 0.000 0.910 142 T CB 0.764 69.657 68.868 0.042 0.000 1.059 142 T HN 2.080 nan 8.240 nan 0.000 0.542 143 G N 2.063 111.031 108.800 0.280 0.000 2.203 143 G HA2 -0.239 3.666 3.960 -0.091 0.000 0.231 143 G HA3 -0.239 3.666 3.960 -0.091 0.000 0.231 143 G C 0.593 175.527 174.900 0.057 0.000 1.058 143 G CA 0.194 45.386 45.100 0.152 0.000 0.781 143 G HN 0.530 nan 8.290 nan 0.000 0.496 144 K N -0.503 119.935 120.400 0.065 0.000 2.148 144 K HA -0.041 4.224 4.320 -0.091 0.000 0.204 144 K C 2.609 178.995 176.600 -0.355 0.000 1.050 144 K CA 1.633 57.906 56.287 -0.023 0.000 0.942 144 K CB -0.185 32.442 32.500 0.213 0.000 0.724 144 K HN 0.434 nan 8.250 nan 0.000 0.446 145 T N 1.472 115.808 114.554 -0.364 0.000 2.652 145 T HA -0.194 4.101 4.350 -0.091 0.000 0.267 145 T C 2.145 176.340 174.700 -0.842 0.000 1.039 145 T CA 1.531 63.107 62.100 -0.873 0.000 1.153 145 T CB -0.407 68.233 68.868 -0.380 0.000 0.863 145 T HN 0.309 nan 8.240 nan 0.000 0.428 146 A N 1.671 124.291 122.820 -0.333 0.000 1.940 146 A HA 0.072 4.337 4.320 -0.091 0.000 0.219 146 A C 2.671 180.150 177.584 -0.175 0.000 1.176 146 A CA 2.032 53.986 52.037 -0.139 0.000 0.631 146 A CB -1.230 17.881 19.000 0.186 0.000 0.814 146 A HN 0.550 nan 8.150 nan 0.000 0.446 147 A N 0.036 122.729 122.820 -0.213 0.000 1.865 147 A HA -0.026 4.239 4.320 -0.091 0.000 0.217 147 A C 2.020 179.500 177.584 -0.174 0.000 1.191 147 A CA 1.841 53.797 52.037 -0.136 0.000 0.623 147 A CB -0.955 17.979 19.000 -0.109 0.000 0.826 147 A HN 1.086 nan 8.150 nan 0.000 0.444 148 F N -0.895 118.840 119.950 -0.358 0.000 2.416 148 F HA 0.119 4.586 4.527 -0.100 0.000 0.296 148 F C 1.827 177.565 175.800 -0.104 0.000 1.099 148 F CA 0.735 58.586 58.000 -0.248 0.000 1.427 148 F CB -1.026 37.749 39.000 -0.374 0.000 1.079 148 F HN -0.028 nan 8.300 nan 0.000 0.536 149 V N 1.423 121.117 119.914 -0.366 0.000 2.295 149 V HA -0.259 3.806 4.120 -0.091 0.000 0.246 149 V C 2.705 178.763 176.094 -0.059 0.000 1.049 149 V CA 1.452 63.653 62.300 -0.165 0.000 1.024 149 V CB -0.680 30.988 31.823 -0.259 0.000 0.648 149 V HN 0.370 nan 8.190 nan 0.000 0.447 150 L N 0.054 121.237 121.223 -0.065 0.000 2.079 150 L HA -0.209 4.076 4.340 -0.091 0.000 0.210 150 L C 2.710 179.603 176.870 0.038 0.000 1.081 150 L CA 2.495 57.335 54.840 -0.001 0.000 0.752 150 L CB -1.784 40.290 42.059 0.025 0.000 0.896 150 L HN 0.419 nan 8.230 nan 0.000 0.433 151 A N -0.584 122.274 122.820 0.064 0.000 1.877 151 A HA -0.226 4.040 4.320 -0.091 0.000 0.216 151 A C 2.344 179.978 177.584 0.084 0.000 1.186 151 A CA 1.757 53.854 52.037 0.100 0.000 0.620 151 A CB -0.333 18.764 19.000 0.160 0.000 0.822 151 A HN 0.351 nan 8.150 nan 0.000 0.443 152 M N -0.687 118.964 119.600 0.085 0.000 2.077 152 M HA -0.082 4.343 4.480 -0.091 0.000 0.261 152 M C 2.182 178.489 176.300 0.011 0.000 1.070 152 M CA 1.419 56.756 55.300 0.062 0.000 1.125 152 M CB -0.594 32.051 32.600 0.075 0.000 1.339 152 M HN 0.350 nan 8.290 nan 0.000 0.409 153 L N -0.858 120.361 121.223 -0.007 0.000 2.127 153 L HA -0.198 4.087 4.340 -0.091 0.000 0.211 153 L C 2.632 179.470 176.870 -0.053 0.000 1.089 153 L CA 0.952 55.760 54.840 -0.053 0.000 0.757 153 L CB -0.673 41.375 42.059 -0.019 0.000 0.899 153 L HN 0.308 nan 8.230 nan 0.000 0.434 154 S N -1.079 114.624 115.700 0.006 0.000 2.474 154 S HA -0.104 4.311 4.470 -0.091 0.000 0.235 154 S C 1.743 176.350 174.600 0.012 0.000 0.997 154 S CA 0.862 59.078 58.200 0.026 0.000 0.949 154 S CB 0.052 63.283 63.200 0.052 0.000 0.766 154 S HN 0.417 nan 8.310 nan 0.000 0.517 155 Q N 0.052 119.853 119.800 0.000 0.000 2.281 155 Q HA 0.313 4.598 4.340 -0.091 0.000 0.215 155 Q C 0.222 176.205 176.000 -0.028 0.000 0.867 155 Q CA 0.000 55.806 55.803 0.004 0.000 0.940 155 Q CB 0.173 28.929 28.738 0.030 0.000 1.111 155 Q HN 0.375 nan 8.270 nan 0.000 0.513 156 V N 2.384 122.251 119.914 -0.078 0.000 2.614 156 V HA 0.039 4.104 4.120 -0.091 0.000 0.291 156 V C -0.386 175.613 176.094 -0.159 0.000 1.049 156 V CA -0.022 62.203 62.300 -0.124 0.000 1.038 156 V CB 0.938 32.655 31.823 -0.176 0.000 0.980 156 V HN 0.175 nan 8.190 nan 0.000 0.481 157 E N 7.864 127.980 120.200 -0.140 0.000 2.070 157 E HA 0.295 4.590 4.350 -0.091 0.000 0.261 157 E C -2.029 174.472 176.600 -0.164 0.000 0.926 157 E CA -1.629 54.696 56.400 -0.126 0.000 0.760 157 E CB 1.329 30.983 29.700 -0.077 0.000 1.133 157 E HN 0.530 nan 8.360 nan 0.000 0.420 158 P HA -0.221 nan 4.420 nan 0.000 0.221 158 P C 1.140 178.372 177.300 -0.112 0.000 1.145 158 P CA 0.925 63.933 63.100 -0.153 0.000 0.795 158 P CB 0.273 31.908 31.700 -0.109 0.000 0.775 159 A N -0.409 122.360 122.820 -0.085 0.000 1.940 159 A HA -0.187 4.078 4.320 -0.091 0.000 0.219 159 A C 1.014 178.531 177.584 -0.112 0.000 1.176 159 A CA 1.231 53.229 52.037 -0.066 0.000 0.631 159 A CB -1.619 17.360 19.000 -0.035 0.000 0.814 159 A HN 0.304 nan 8.150 nan 0.000 0.446 160 N N 1.154 119.731 118.700 -0.204 0.000 2.405 160 N HA 0.184 4.869 4.740 -0.091 0.000 0.260 160 N C -0.465 174.738 175.510 -0.513 0.000 1.152 160 N CA -0.202 52.616 53.050 -0.385 0.000 0.948 160 N CB 0.676 38.803 38.487 -0.599 0.000 1.111 160 N HN 0.073 nan 8.380 nan 0.000 0.485 161 K N 3.445 123.677 120.400 -0.279 0.000 3.006 161 K HA 0.093 4.358 4.320 -0.091 0.000 0.262 161 K C -0.992 175.582 176.600 -0.044 0.000 1.289 161 K CA -0.064 56.136 56.287 -0.144 0.000 1.245 161 K CB -0.838 31.642 32.500 -0.033 0.000 1.614 161 K HN 0.629 nan 8.250 nan 0.000 0.322 162 Y N -3.043 117.258 120.300 0.003 0.000 2.597 162 Y HA 0.481 5.026 4.550 -0.008 0.000 0.340 162 Y C -2.963 172.950 175.900 0.021 0.000 1.097 162 Y CA -3.426 54.682 58.100 0.012 0.000 1.037 162 Y CB 0.654 39.122 38.460 0.014 0.000 1.305 162 Y HN -0.107 nan 8.280 nan 0.000 0.463 163 P HA 0.067 nan 4.420 nan 0.000 0.257 163 P C -0.459 176.984 177.300 0.239 0.000 1.189 163 P CA 0.669 63.885 63.100 0.192 0.000 0.780 163 P CB 0.661 32.479 31.700 0.196 0.000 0.772 164 Q N 0.837 120.715 119.800 0.130 0.000 2.378 164 Q HA 0.152 4.437 4.340 -0.091 0.000 0.229 164 Q C -0.226 175.834 176.000 0.099 0.000 0.882 164 Q CA 0.584 56.462 55.803 0.126 0.000 0.936 164 Q CB 0.577 29.339 28.738 0.040 0.000 1.092 164 Q HN 0.414 nan 8.270 nan 0.000 0.535 165 C N 1.020 120.371 119.300 0.084 0.000 2.481 165 C HA 0.608 5.013 4.460 -0.091 0.000 0.324 165 C C -1.302 173.747 174.990 0.098 0.000 1.170 165 C CA -1.054 58.017 59.018 0.088 0.000 1.361 165 C CB 1.016 28.787 27.740 0.051 0.000 1.977 165 C HN 0.281 nan 8.230 nan 0.000 0.459 166 L N 3.453 124.763 121.223 0.145 0.000 2.385 166 L HA 0.829 5.114 4.340 -0.091 0.000 0.273 166 L C -0.689 176.244 176.870 0.105 0.000 0.990 166 L CA -0.110 54.827 54.840 0.161 0.000 0.821 166 L CB 1.386 43.607 42.059 0.269 0.000 1.279 166 L HN 0.867 nan 8.230 nan 0.000 0.412 167 C N 6.043 125.354 119.300 0.018 0.000 2.441 167 C HA 0.667 5.072 4.460 -0.091 0.000 0.318 167 C C -0.915 174.009 174.990 -0.109 0.000 1.222 167 C CA -0.870 58.095 59.018 -0.089 0.000 1.474 167 C CB 0.600 28.320 27.740 -0.033 0.000 2.125 167 C HN 0.767 nan 8.230 nan 0.000 0.479 168 L N 5.577 126.680 121.223 -0.200 0.000 2.305 168 L HA 0.485 4.771 4.340 -0.091 0.000 0.284 168 L C 0.180 176.945 176.870 -0.176 0.000 1.013 168 L CA 0.104 54.847 54.840 -0.162 0.000 0.819 168 L CB 1.699 43.667 42.059 -0.152 0.000 1.227 168 L HN 0.671 nan 8.230 nan 0.000 0.417 169 S N 3.703 119.322 115.700 -0.136 0.000 2.593 169 S HA 0.431 4.847 4.470 -0.091 0.000 0.297 169 S C -1.665 172.826 174.600 -0.180 0.000 1.112 169 S CA -1.064 57.064 58.200 -0.119 0.000 1.043 169 S CB 1.980 65.146 63.200 -0.057 0.000 1.054 169 S HN 0.477 nan 8.310 nan 0.000 0.516 170 P HA 0.026 nan 4.420 nan 0.000 0.229 170 P C 0.372 177.601 177.300 -0.119 0.000 1.160 170 P CA 0.777 63.703 63.100 -0.290 0.000 0.777 170 P CB -0.072 31.578 31.700 -0.085 0.000 0.814 171 T N -6.011 108.528 114.554 -0.026 0.000 2.883 171 T HA 0.254 4.549 4.350 -0.091 0.000 0.301 171 T C 0.416 175.172 174.700 0.094 0.000 1.158 171 T CA -0.713 61.427 62.100 0.066 0.000 1.007 171 T CB 1.024 69.949 68.868 0.096 0.000 1.186 171 T HN -0.215 nan 8.240 nan 0.000 0.499 172 Y N 1.667 121.976 120.300 0.015 0.000 2.102 172 Y HA -0.180 4.316 4.550 -0.089 0.000 0.280 172 Y C 2.180 178.099 175.900 0.032 0.000 1.178 172 Y CA 2.483 60.595 58.100 0.020 0.000 1.146 172 Y CB -0.262 38.210 38.460 0.020 0.000 0.968 172 Y HN 0.842 nan 8.280 nan 0.000 0.504 173 E N -0.501 119.772 120.200 0.121 0.000 2.152 173 E HA -0.115 4.180 4.350 -0.091 0.000 0.192 173 E C 1.927 178.530 176.600 0.006 0.000 0.983 173 E CA 0.936 57.363 56.400 0.044 0.000 0.818 173 E CB -0.443 29.335 29.700 0.132 0.000 0.758 173 E HN 0.423 nan 8.360 nan 0.000 0.467 174 L N 0.519 121.758 121.223 0.027 0.000 2.093 174 L HA 0.009 4.295 4.340 -0.091 0.000 0.208 174 L C 2.018 178.896 176.870 0.013 0.000 1.085 174 L CA 1.774 56.632 54.840 0.031 0.000 0.755 174 L CB -0.857 41.223 42.059 0.034 0.000 0.904 174 L HN 0.106 nan 8.230 nan 0.000 0.435 175 A N -0.304 122.502 122.820 -0.023 0.000 1.865 175 A HA -0.210 4.055 4.320 -0.091 0.000 0.217 175 A C 2.275 179.878 177.584 0.032 0.000 1.191 175 A CA 2.148 54.175 52.037 -0.017 0.000 0.623 175 A CB -0.959 18.009 19.000 -0.054 0.000 0.826 175 A HN 0.478 nan 8.150 nan 0.000 0.444 176 L N -0.919 120.262 121.223 -0.071 0.000 1.989 176 L HA -0.294 3.991 4.340 -0.091 0.000 0.211 176 L C 2.989 179.882 176.870 0.039 0.000 1.071 176 L CA 2.142 56.952 54.840 -0.052 0.000 0.749 176 L CB -0.719 41.206 42.059 -0.224 0.000 0.890 176 L HN 0.651 nan 8.230 nan 0.000 0.431 177 Q N -0.234 119.577 119.800 0.018 0.000 2.002 177 Q HA -0.230 4.055 4.340 -0.091 0.000 0.204 177 Q C 2.057 178.084 176.000 0.044 0.000 0.988 177 Q CA 2.701 58.525 55.803 0.035 0.000 0.843 177 Q CB -0.101 28.663 28.738 0.043 0.000 0.908 177 Q HN 0.439 nan 8.270 nan 0.000 0.420 178 T N -0.048 114.536 114.554 0.051 0.000 2.759 178 T HA -0.134 4.161 4.350 -0.091 0.000 0.269 178 T C 1.634 176.352 174.700 0.030 0.000 1.042 178 T CA 1.148 63.275 62.100 0.044 0.000 1.140 178 T CB -0.758 68.165 68.868 0.092 0.000 0.864 178 T HN 0.621 nan 8.240 nan 0.000 0.455 179 G N 1.618 110.460 108.800 0.070 0.000 2.440 179 G HA2 -0.250 3.656 3.960 -0.091 0.000 0.218 179 G HA3 -0.250 3.656 3.960 -0.091 0.000 0.218 179 G C 1.604 176.559 174.900 0.092 0.000 1.154 179 G CA 0.746 45.878 45.100 0.053 0.000 0.767 179 G HN 0.403 nan 8.290 nan 0.000 0.552 180 K N -0.189 120.278 120.400 0.111 0.000 2.063 180 K HA -0.059 4.206 4.320 -0.091 0.000 0.208 180 K C 2.649 179.247 176.600 -0.004 0.000 1.048 180 K CA 1.274 57.593 56.287 0.053 0.000 0.928 180 K CB -0.334 32.184 32.500 0.031 0.000 0.713 180 K HN 0.256 nan 8.250 nan 0.000 0.442 181 V N 1.618 121.520 119.914 -0.020 0.000 2.407 181 V HA -0.241 3.824 4.120 -0.091 0.000 0.248 181 V C 2.186 178.232 176.094 -0.080 0.000 1.055 181 V CA 1.513 63.777 62.300 -0.061 0.000 1.049 181 V CB -0.347 31.433 31.823 -0.072 0.000 0.662 181 V HN 0.273 nan 8.190 nan 0.000 0.455 182 I N -0.062 120.469 120.570 -0.065 0.000 2.179 182 I HA -0.259 3.856 4.170 -0.091 0.000 0.242 182 I C 2.552 178.634 176.117 -0.058 0.000 1.088 182 I CA 1.738 62.998 61.300 -0.068 0.000 1.357 182 I CB -0.335 37.624 38.000 -0.069 0.000 1.051 182 I HN 0.372 nan 8.210 nan 0.000 0.409 183 E N 0.319 120.493 120.200 -0.044 0.000 2.051 183 E HA -0.270 4.026 4.350 -0.091 0.000 0.192 183 E C 2.234 178.792 176.600 -0.070 0.000 0.991 183 E CA 1.194 57.570 56.400 -0.039 0.000 0.799 183 E CB -0.115 29.582 29.700 -0.005 0.000 0.748 183 E HN 0.541 nan 8.360 nan 0.000 0.449 184 Q N -0.140 119.611 119.800 -0.082 0.000 2.167 184 Q HA -0.106 4.180 4.340 -0.091 0.000 0.202 184 Q C 2.042 177.964 176.000 -0.130 0.000 0.970 184 Q CA 1.024 56.755 55.803 -0.121 0.000 0.855 184 Q CB -0.042 28.626 28.738 -0.116 0.000 0.911 184 Q HN 0.218 nan 8.270 nan 0.000 0.438 185 M N -0.659 118.874 119.600 -0.112 0.000 2.254 185 M HA 0.003 4.428 4.480 -0.091 0.000 0.265 185 M C 1.518 177.813 176.300 -0.007 0.000 1.066 185 M CA 1.343 56.582 55.300 -0.102 0.000 1.123 185 M CB 0.279 32.807 32.600 -0.119 0.000 1.388 185 M HN 0.176 nan 8.290 nan 0.000 0.425 186 G N -0.631 108.174 108.800 0.008 0.000 3.126 186 G HA2 0.012 3.917 3.960 -0.091 0.000 0.224 186 G HA3 0.012 3.917 3.960 -0.091 0.000 0.224 186 G C 1.157 176.109 174.900 0.087 0.000 1.142 186 G CA 0.190 45.360 45.100 0.116 0.000 0.759 186 G HN 0.620 nan 8.290 nan 0.000 0.550 187 K N -0.054 120.287 120.400 -0.099 0.000 2.228 187 K HA -0.095 4.171 4.320 -0.091 0.000 0.205 187 K C 1.050 177.426 176.600 -0.373 0.000 1.045 187 K CA 1.149 57.265 56.287 -0.286 0.000 0.931 187 K CB -0.451 31.754 32.500 -0.492 0.000 0.727 187 K HN 0.249 nan 8.250 nan 0.000 0.458 188 F N 0.294 120.213 119.950 -0.050 0.000 2.693 188 F HA 0.193 4.663 4.527 -0.095 0.000 0.303 188 F C -0.257 175.388 175.800 -0.260 0.000 1.143 188 F CA -0.429 57.487 58.000 -0.139 0.000 1.389 188 F CB -0.208 38.684 39.000 -0.181 0.000 1.060 188 F HN -0.098 nan 8.300 nan 0.000 0.535 189 Y N 0.721 121.049 120.300 0.047 0.000 2.478 189 Y HA 0.293 4.814 4.550 -0.049 0.000 0.329 189 Y C -1.589 174.298 175.900 -0.022 0.000 0.967 189 Y CA -2.614 55.496 58.100 0.016 0.000 1.255 189 Y CB 0.701 39.162 38.460 0.002 0.000 1.103 189 Y HN -0.091 nan 8.280 nan 0.000 0.497 190 P HA -0.191 nan 4.420 nan 0.000 0.218 190 P C 0.783 178.106 177.300 0.039 0.000 1.146 190 P CA 1.551 64.671 63.100 0.032 0.000 0.813 190 P CB 0.484 32.196 31.700 0.021 0.000 0.778 191 E N -1.431 118.811 120.200 0.069 0.000 2.481 191 E HA 0.113 4.409 4.350 -0.091 0.000 0.198 191 E C 0.407 177.016 176.600 0.014 0.000 1.027 191 E CA -0.357 56.063 56.400 0.034 0.000 0.900 191 E CB -0.105 29.613 29.700 0.030 0.000 0.993 191 E HN 0.239 nan 8.360 nan 0.000 0.482 192 L N 2.190 123.433 121.223 0.034 0.000 2.361 192 L HA 0.096 4.382 4.340 -0.091 0.000 0.278 192 L C -0.155 176.704 176.870 -0.018 0.000 1.113 192 L CA 0.445 55.274 54.840 -0.018 0.000 0.849 192 L CB 0.280 42.333 42.059 -0.009 0.000 1.155 192 L HN -0.326 nan 8.230 nan 0.000 0.452 193 K N 5.557 125.938 120.400 -0.032 0.000 2.328 193 K HA 0.521 4.787 4.320 -0.091 0.000 0.246 193 K C -1.563 175.019 176.600 -0.031 0.000 0.955 193 K CA -0.795 55.481 56.287 -0.019 0.000 0.817 193 K CB 2.484 34.979 32.500 -0.008 0.000 1.208 193 K HN 0.424 nan 8.250 nan 0.000 0.432 194 L N 1.529 122.735 121.223 -0.028 0.000 2.365 194 L HA 0.622 4.908 4.340 -0.091 0.000 0.273 194 L C -1.113 175.715 176.870 -0.069 0.000 1.000 194 L CA -0.404 54.379 54.840 -0.096 0.000 0.819 194 L CB 1.618 43.572 42.059 -0.175 0.000 1.284 194 L HN 0.753 nan 8.230 nan 0.000 0.418 195 A N 4.497 127.272 122.820 -0.074 0.000 2.330 195 A HA 0.630 4.895 4.320 -0.091 0.000 0.327 195 A C -1.711 175.836 177.584 -0.061 0.000 1.155 195 A CA -0.399 51.690 52.037 0.087 0.000 0.803 195 A CB 0.689 19.840 19.000 0.251 0.000 1.208 195 A HN 0.631 nan 8.150 nan 0.000 0.477 196 Y N 1.507 121.882 120.300 0.124 0.000 2.434 196 Y HA 0.437 4.940 4.550 -0.079 0.000 0.341 196 Y C 0.941 176.727 175.900 -0.190 0.000 0.965 196 Y CA -0.119 57.972 58.100 -0.015 0.000 1.205 196 Y CB 1.434 39.887 38.460 -0.011 0.000 1.121 196 Y HN 0.738 nan 8.280 nan 0.000 0.507 197 A N 4.404 126.945 122.820 -0.466 0.000 3.091 197 A HA 0.502 4.767 4.320 -0.091 0.000 0.264 197 A C -0.095 177.181 177.584 -0.513 0.000 1.673 197 A CA -0.272 51.068 52.037 -1.162 0.000 1.362 197 A CB -1.209 17.056 19.000 -1.226 0.000 1.137 197 A HN 0.526 nan 8.150 nan 0.000 0.617 198 V N -2.234 117.562 119.914 -0.196 0.000 3.113 198 V HA 0.511 4.576 4.120 -0.091 0.000 0.316 198 V C 1.247 177.419 176.094 0.129 0.000 1.125 198 V CA -0.973 61.333 62.300 0.010 0.000 1.026 198 V CB 1.421 33.279 31.823 0.058 0.000 1.080 198 V HN 0.558 nan 8.190 nan 0.000 0.444 199 R N 1.302 121.933 120.500 0.220 0.000 2.105 199 R HA -0.067 4.219 4.340 -0.091 0.000 0.239 199 R C 2.114 178.513 176.300 0.165 0.000 1.135 199 R CA 2.044 58.237 56.100 0.155 0.000 0.967 199 R CB -0.827 29.521 30.300 0.080 0.000 0.861 199 R HN 1.073 nan 8.270 nan 0.000 0.442 200 G N 0.361 109.313 108.800 0.254 0.000 2.501 200 G HA2 -0.224 3.681 3.960 -0.091 0.000 0.220 200 G HA3 -0.224 3.681 3.960 -0.091 0.000 0.220 200 G C 0.536 175.540 174.900 0.173 0.000 1.114 200 G CA 0.259 45.472 45.100 0.188 0.000 0.757 200 G HN 0.202 nan 8.290 nan 0.000 0.559 201 N N 0.223 119.054 118.700 0.219 0.000 2.443 201 N HA 0.436 5.122 4.740 -0.091 0.000 0.295 201 N C -0.923 174.771 175.510 0.307 0.000 1.076 201 N CA -0.224 52.982 53.050 0.259 0.000 0.919 201 N CB 1.014 39.705 38.487 0.339 0.000 1.176 201 N HN 0.031 nan 8.380 nan 0.000 0.487 202 K N 2.495 123.042 120.400 0.245 0.000 2.535 202 K HA 0.455 4.720 4.320 -0.091 0.000 0.251 202 K C -1.069 175.601 176.600 0.118 0.000 0.942 202 K CA -0.525 55.898 56.287 0.227 0.000 0.798 202 K CB 1.824 34.425 32.500 0.168 0.000 1.267 202 K HN 0.377 nan 8.250 nan 0.000 0.434 203 L N 1.281 122.533 121.223 0.047 0.000 2.319 203 L HA 0.488 4.773 4.340 -0.091 0.000 0.267 203 L C 0.612 177.409 176.870 -0.122 0.000 1.011 203 L CA -1.073 53.659 54.840 -0.180 0.000 0.818 203 L CB 1.464 43.146 42.059 -0.628 0.000 1.316 203 L HN 0.730 nan 8.230 nan 0.000 0.432 204 E N 1.916 122.033 120.200 -0.140 0.000 2.415 204 E HA 0.088 4.383 4.350 -0.091 0.000 0.260 204 E C 0.014 176.588 176.600 -0.044 0.000 1.016 204 E CA -0.183 56.179 56.400 -0.063 0.000 0.924 204 E CB 0.151 29.813 29.700 -0.063 0.000 0.961 204 E HN 0.515 nan 8.360 nan 0.000 0.459 205 R N 0.809 121.361 120.500 0.086 0.000 2.643 205 R HA 0.365 4.650 4.340 -0.091 0.000 0.270 205 R C 1.395 177.777 176.300 0.138 0.000 1.061 205 R CA 1.674 57.902 56.100 0.213 0.000 1.107 205 R CB 0.389 30.782 30.300 0.156 0.000 0.999 205 R HN 1.175 nan 8.270 nan 0.000 0.460 206 G N 1.223 110.148 108.800 0.208 0.000 2.194 206 G HA2 -0.280 3.625 3.960 -0.091 0.000 0.236 206 G HA3 -0.280 3.625 3.960 -0.091 0.000 0.236 206 G C -0.019 174.925 174.900 0.074 0.000 0.987 206 G CA 0.464 45.628 45.100 0.107 0.000 0.635 206 G HN 0.679 nan 8.290 nan 0.000 0.520 207 Q N 0.043 119.865 119.800 0.036 0.000 2.180 207 Q HA 0.791 5.076 4.340 -0.091 0.000 0.241 207 Q C -0.556 175.419 176.000 -0.042 0.000 0.970 207 Q CA -0.857 54.905 55.803 -0.068 0.000 0.919 207 Q CB 1.305 29.927 28.738 -0.194 0.000 1.222 207 Q HN 0.046 nan 8.270 nan 0.000 0.482 208 K N 1.661 122.023 120.400 -0.065 0.000 2.270 208 K HA 0.405 4.671 4.320 -0.091 0.000 0.255 208 K C -0.194 176.345 176.600 -0.102 0.000 0.936 208 K CA -0.730 55.534 56.287 -0.038 0.000 0.809 208 K CB 1.762 34.270 32.500 0.014 0.000 1.131 208 K HN 0.819 nan 8.250 nan 0.000 0.427 209 I N -0.437 120.069 120.570 -0.108 0.000 2.575 209 I HA 0.099 4.214 4.170 -0.091 0.000 0.285 209 I C 0.832 176.949 176.117 0.000 0.000 1.085 209 I CA 0.092 61.330 61.300 -0.103 0.000 1.403 209 I CB 1.211 39.147 38.000 -0.107 0.000 1.409 209 I HN 0.518 nan 8.210 nan 0.000 0.557 210 S N 2.044 117.739 115.700 -0.008 0.000 2.540 210 S HA 0.241 4.656 4.470 -0.091 0.000 0.218 210 S C 0.265 174.867 174.600 0.004 0.000 0.977 210 S CA -0.488 57.719 58.200 0.012 0.000 0.918 210 S CB -0.393 62.804 63.200 -0.005 0.000 0.806 210 S HN 0.793 nan 8.310 nan 0.000 0.496 211 E N 1.783 121.993 120.200 0.016 0.000 2.354 211 E HA 0.311 4.607 4.350 -0.091 0.000 0.269 211 E C 0.610 177.211 176.600 0.001 0.000 1.036 211 E CA -0.153 56.252 56.400 0.008 0.000 0.876 211 E CB 0.605 30.323 29.700 0.031 0.000 1.009 211 E HN 0.266 nan 8.360 nan 0.000 0.416 212 Q N 1.157 120.932 119.800 -0.042 0.000 2.245 212 Q HA 0.164 4.450 4.340 -0.091 0.000 0.201 212 Q C 0.042 176.023 176.000 -0.031 0.000 0.955 212 Q CA 0.785 56.545 55.803 -0.071 0.000 0.870 212 Q CB 0.343 29.006 28.738 -0.126 0.000 0.945 212 Q HN 0.480 nan 8.270 nan 0.000 0.461 213 I N 0.703 121.257 120.570 -0.027 0.000 2.436 213 I HA 0.315 4.431 4.170 -0.091 0.000 0.289 213 I C -0.991 175.115 176.117 -0.018 0.000 1.010 213 I CA -1.003 60.285 61.300 -0.020 0.000 1.098 213 I CB 2.073 40.043 38.000 -0.050 0.000 1.266 213 I HN -0.230 nan 8.210 nan 0.000 0.434 214 V N 7.097 127.019 119.914 0.015 0.000 2.513 214 V HA 0.489 4.555 4.120 -0.091 0.000 0.299 214 V C -0.258 175.797 176.094 -0.064 0.000 1.035 214 V CA -0.611 61.692 62.300 0.004 0.000 0.889 214 V CB 2.479 34.369 31.823 0.112 0.000 0.988 214 V HN 0.544 nan 8.190 nan 0.000 0.440 215 I N 3.223 123.690 120.570 -0.172 0.000 2.569 215 I HA 0.933 5.048 4.170 -0.091 0.000 0.296 215 I C 0.114 176.129 176.117 -0.171 0.000 1.028 215 I CA 0.129 61.331 61.300 -0.162 0.000 1.082 215 I CB 1.879 39.760 38.000 -0.199 0.000 1.264 215 I HN 0.771 nan 8.210 nan 0.000 0.429 216 G N 3.420 112.141 108.800 -0.132 0.000 2.559 216 G HA2 0.489 4.395 3.960 -0.091 0.000 0.291 216 G HA3 0.489 4.395 3.960 -0.091 0.000 0.291 216 G C -1.262 173.567 174.900 -0.118 0.000 1.424 216 G CA -0.386 44.619 45.100 -0.158 0.000 0.786 216 G HN 0.614 nan 8.290 nan 0.000 0.485 217 T N -0.651 113.836 114.554 -0.113 0.000 2.928 217 T HA 0.579 4.874 4.350 -0.091 0.000 0.284 217 T C -1.839 172.812 174.700 -0.083 0.000 1.008 217 T CA -1.552 60.493 62.100 -0.091 0.000 1.057 217 T CB 2.298 71.149 68.868 -0.030 0.000 1.018 217 T HN 0.125 nan 8.240 nan 0.000 0.493 218 P HA -0.078 nan 4.420 nan 0.000 0.216 218 P C 1.829 179.140 177.300 0.017 0.000 1.153 218 P CA 1.405 64.498 63.100 -0.012 0.000 0.858 218 P CB -0.357 31.356 31.700 0.021 0.000 0.789 219 G N -1.204 107.612 108.800 0.027 0.000 2.453 219 G HA2 -0.227 3.678 3.960 -0.091 0.000 0.215 219 G HA3 -0.227 3.678 3.960 -0.091 0.000 0.215 219 G C 1.507 176.409 174.900 0.003 0.000 1.201 219 G CA 1.561 46.681 45.100 0.032 0.000 0.784 219 G HN 0.174 nan 8.290 nan 0.000 0.545 220 T N 0.908 115.434 114.554 -0.047 0.000 2.708 220 T HA -0.112 4.184 4.350 -0.091 0.000 0.266 220 T C 2.540 177.093 174.700 -0.245 0.000 1.037 220 T CA 1.236 63.256 62.100 -0.133 0.000 1.146 220 T CB -0.342 68.389 68.868 -0.227 0.000 0.865 220 T HN 0.031 nan 8.240 nan 0.000 0.435 221 V N 1.490 121.266 119.914 -0.230 0.000 2.332 221 V HA -0.142 3.923 4.120 -0.091 0.000 0.248 221 V C 2.417 178.535 176.094 0.041 0.000 1.055 221 V CA 1.352 63.577 62.300 -0.125 0.000 1.038 221 V CB -0.669 31.122 31.823 -0.054 0.000 0.651 221 V HN 0.316 nan 8.190 nan 0.000 0.450 222 L N 0.164 121.407 121.223 0.033 0.000 2.046 222 L HA -0.174 4.111 4.340 -0.091 0.000 0.208 222 L C 2.026 178.939 176.870 0.071 0.000 1.077 222 L CA 2.070 56.943 54.840 0.054 0.000 0.747 222 L CB -0.848 41.237 42.059 0.044 0.000 0.896 222 L HN 0.299 nan 8.230 nan 0.000 0.432 223 D N -1.686 118.767 120.400 0.088 0.000 2.144 223 D HA -0.195 4.391 4.640 -0.091 0.000 0.200 223 D C 1.919 178.299 176.300 0.134 0.000 0.978 223 D CA 1.010 55.067 54.000 0.096 0.000 0.833 223 D CB -0.244 40.625 40.800 0.116 0.000 0.961 223 D HN 0.364 nan 8.370 nan 0.000 0.470 224 W N 0.657 121.904 121.300 -0.088 0.000 2.363 224 W HA -0.101 4.495 4.660 -0.106 0.000 0.296 224 W C 2.376 178.861 176.519 -0.057 0.000 1.212 224 W CA 0.225 57.517 57.345 -0.088 0.000 1.260 224 W CB -1.064 28.461 29.460 0.108 0.000 1.131 224 W HN 0.054 nan 8.180 nan 0.000 0.530 225 C N -0.592 118.836 119.300 0.213 0.000 2.562 225 C HA 0.122 4.528 4.460 -0.091 0.000 0.266 225 C C 2.007 177.020 174.990 0.038 0.000 1.382 225 C CA 0.638 59.722 59.018 0.110 0.000 1.742 225 C CB -1.317 26.475 27.740 0.087 0.000 1.812 225 C HN 0.125 nan 8.230 nan 0.000 0.559 226 S N 0.953 116.663 115.700 0.016 0.000 3.609 226 S HA 0.074 4.489 4.470 -0.091 0.000 0.182 226 S C 1.569 176.138 174.600 -0.052 0.000 0.942 226 S CA -0.391 57.801 58.200 -0.013 0.000 1.310 226 S CB -0.221 62.978 63.200 -0.002 0.000 1.020 226 S HN 0.535 nan 8.310 nan 0.000 0.841 227 K N 1.678 122.043 120.400 -0.058 0.000 2.160 227 K HA -0.008 4.258 4.320 -0.091 0.000 0.206 227 K C 1.750 178.254 176.600 -0.161 0.000 1.047 227 K CA 1.403 57.641 56.287 -0.081 0.000 0.930 227 K CB -0.663 31.802 32.500 -0.057 0.000 0.720 227 K HN 0.275 nan 8.250 nan 0.000 0.450 228 L N 0.442 121.492 121.223 -0.290 0.000 2.341 228 L HA 0.051 4.336 4.340 -0.091 0.000 0.214 228 L C 0.277 176.818 176.870 -0.549 0.000 1.115 228 L CA 0.119 54.570 54.840 -0.648 0.000 0.820 228 L CB -0.333 40.937 42.059 -1.315 0.000 0.944 228 L HN 0.145 nan 8.230 nan 0.000 0.452 229 K N -0.137 120.103 120.400 -0.268 0.000 3.077 229 K HA -0.227 4.038 4.320 -0.091 0.000 0.264 229 K C 0.489 177.129 176.600 0.068 0.000 1.008 229 K CA 0.553 56.797 56.287 -0.073 0.000 0.740 229 K CB -1.918 30.565 32.500 -0.028 0.000 1.273 229 K HN 0.193 nan 8.250 nan 0.000 0.477 230 F N -0.253 119.625 119.950 -0.121 0.000 2.335 230 F HA 0.201 4.670 4.527 -0.097 0.000 0.296 230 F C 1.386 177.139 175.800 -0.078 0.000 1.091 230 F CA 0.146 58.010 58.000 -0.227 0.000 1.399 230 F CB 0.224 38.833 39.000 -0.652 0.000 1.067 230 F HN 0.018 nan 8.300 nan 0.000 0.520 231 I N 0.478 121.176 120.570 0.213 0.000 2.418 231 I HA 0.146 4.261 4.170 -0.091 0.000 0.287 231 I C -0.571 175.611 176.117 0.108 0.000 1.008 231 I CA -0.963 60.451 61.300 0.189 0.000 1.104 231 I CB 1.513 39.679 38.000 0.276 0.000 1.264 231 I HN -0.273 nan 8.210 nan 0.000 0.438 232 D N 9.521 129.958 120.400 0.061 0.000 2.348 232 D HA 0.105 4.690 4.640 -0.091 0.000 0.259 232 D C -1.380 174.927 176.300 0.013 0.000 1.296 232 D CA -1.967 52.038 54.000 0.009 0.000 0.931 232 D CB 1.206 41.975 40.800 -0.051 0.000 1.067 232 D HN 0.258 nan 8.370 nan 0.000 0.503 233 P HA -0.086 nan 4.420 nan 0.000 0.226 233 P C 0.856 178.135 177.300 -0.034 0.000 1.153 233 P CA 0.463 63.559 63.100 -0.007 0.000 0.777 233 P CB 0.396 32.080 31.700 -0.028 0.000 0.794 234 K N 0.403 120.779 120.400 -0.040 0.000 2.439 234 K HA -0.006 4.259 4.320 -0.091 0.000 0.197 234 K C 1.389 177.963 176.600 -0.043 0.000 1.041 234 K CA 0.685 56.943 56.287 -0.047 0.000 0.970 234 K CB -0.098 32.372 32.500 -0.051 0.000 0.773 234 K HN 0.315 nan 8.250 nan 0.000 0.479 235 K N 0.667 121.042 120.400 -0.041 0.000 2.410 235 K HA 0.170 4.436 4.320 -0.091 0.000 0.200 235 K C 0.051 176.693 176.600 0.070 0.000 1.023 235 K CA -0.131 56.142 56.287 -0.023 0.000 1.149 235 K CB 0.463 32.870 32.500 -0.155 0.000 0.859 235 K HN -0.077 nan 8.250 nan 0.000 0.514 236 I N 1.688 122.286 120.570 0.047 0.000 2.416 236 I HA 0.035 4.151 4.170 -0.091 0.000 0.288 236 I C 1.135 177.293 176.117 0.069 0.000 1.051 236 I CA 0.445 61.789 61.300 0.073 0.000 1.375 236 I CB 1.162 39.191 38.000 0.048 0.000 1.407 236 I HN 0.069 nan 8.210 nan 0.000 0.516 237 K N 3.917 124.372 120.400 0.092 0.000 2.190 237 K HA 0.201 4.466 4.320 -0.091 0.000 0.202 237 K C -0.088 176.569 176.600 0.096 0.000 1.045 237 K CA 0.702 57.038 56.287 0.081 0.000 0.976 237 K CB 0.602 33.147 32.500 0.076 0.000 0.849 237 K HN 0.380 nan 8.250 nan 0.000 0.468 238 V N 1.649 121.634 119.914 0.118 0.000 2.487 238 V HA 0.316 4.381 4.120 -0.091 0.000 0.298 238 V C -1.202 175.023 176.094 0.218 0.000 1.028 238 V CA -0.815 61.571 62.300 0.143 0.000 0.860 238 V CB 1.432 33.322 31.823 0.111 0.000 0.991 238 V HN 0.090 nan 8.190 nan 0.000 0.427 239 F N 5.077 125.044 119.950 0.029 0.000 2.460 239 F HA 0.736 5.200 4.527 -0.104 0.000 0.341 239 F C -0.682 175.118 175.800 -0.000 0.000 1.130 239 F CA -0.621 57.386 58.000 0.012 0.000 0.962 239 F CB 1.491 40.496 39.000 0.008 0.000 1.171 239 F HN 0.289 nan 8.300 nan 0.000 0.436 240 V N 7.123 126.793 119.914 -0.407 0.000 2.417 240 V HA 0.342 4.407 4.120 -0.091 0.000 0.291 240 V C -0.645 175.048 176.094 -0.667 0.000 1.024 240 V CA -0.721 61.304 62.300 -0.459 0.000 0.861 240 V CB 1.486 33.071 31.823 -0.397 0.000 0.985 240 V HN 0.500 nan 8.190 nan 0.000 0.436 241 L N 4.512 125.401 121.223 -0.556 0.000 2.297 241 L HA 0.451 4.737 4.340 -0.091 0.000 0.277 241 L C 0.074 176.761 176.870 -0.304 0.000 1.040 241 L CA 0.029 54.617 54.840 -0.422 0.000 0.867 241 L CB 0.745 42.630 42.059 -0.289 0.000 1.244 241 L HN 0.598 nan 8.230 nan 0.000 0.433 242 D N 2.968 123.150 120.400 -0.363 0.000 2.362 242 D HA 0.080 4.665 4.640 -0.091 0.000 0.242 242 D C 0.329 176.568 176.300 -0.102 0.000 1.132 242 D CA 0.214 54.062 54.000 -0.253 0.000 0.907 242 D CB 0.854 41.535 40.800 -0.199 0.000 1.195 242 D HN 0.407 nan 8.370 nan 0.000 0.429 243 E N 1.141 121.326 120.200 -0.026 0.000 2.297 243 E HA -0.264 4.031 4.350 -0.091 0.000 0.228 243 E C 0.838 177.390 176.600 -0.079 0.000 1.213 243 E CA 0.709 57.068 56.400 -0.069 0.000 0.712 243 E CB -1.751 27.885 29.700 -0.106 0.000 1.202 243 E HN 0.529 nan 8.360 nan 0.000 0.376 244 A N 1.277 124.067 122.820 -0.049 0.000 1.917 244 A HA -0.290 3.975 4.320 -0.091 0.000 0.219 244 A C 1.931 179.535 177.584 0.034 0.000 1.182 244 A CA 2.156 54.202 52.037 0.015 0.000 0.633 244 A CB -0.280 18.815 19.000 0.158 0.000 0.819 244 A HN 0.512 nan 8.150 nan 0.000 0.448 245 D N -0.264 120.068 120.400 -0.113 0.000 2.149 245 D HA -0.128 4.457 4.640 -0.091 0.000 0.198 245 D C 1.771 178.104 176.300 0.055 0.000 0.990 245 D CA 1.596 55.580 54.000 -0.027 0.000 0.839 245 D CB -0.914 39.746 40.800 -0.233 0.000 0.948 245 D HN 0.290 nan 8.370 nan 0.000 0.460 246 V N 0.015 119.940 119.914 0.018 0.000 2.951 246 V HA -0.053 4.013 4.120 -0.091 0.000 0.255 246 V C 2.129 178.311 176.094 0.146 0.000 1.088 246 V CA 0.568 62.907 62.300 0.066 0.000 1.109 246 V CB -0.261 31.585 31.823 0.038 0.000 0.724 246 V HN 0.043 nan 8.190 nan 0.000 0.471 247 M N 0.215 119.887 119.600 0.119 0.000 2.374 247 M HA 0.048 4.473 4.480 -0.091 0.000 0.264 247 M C 1.918 178.325 176.300 0.180 0.000 1.067 247 M CA 1.773 57.158 55.300 0.141 0.000 1.103 247 M CB -0.667 31.951 32.600 0.031 0.000 1.402 247 M HN 0.619 nan 8.290 nan 0.000 0.444 248 I N -3.242 117.444 120.570 0.194 0.000 4.082 248 I HA 0.412 4.527 4.170 -0.091 0.000 0.337 248 I C 0.741 176.987 176.117 0.213 0.000 1.352 248 I CA -0.426 61.045 61.300 0.285 0.000 1.097 248 I CB -0.053 38.189 38.000 0.403 0.000 1.048 248 I HN -0.081 nan 8.210 nan 0.000 0.393 249 A N 1.301 124.194 122.820 0.121 0.000 2.388 249 A HA 0.413 4.678 4.320 -0.091 0.000 0.257 249 A C 1.272 178.837 177.584 -0.031 0.000 1.095 249 A CA 0.098 52.149 52.037 0.023 0.000 0.791 249 A CB 0.334 19.358 19.000 0.041 0.000 1.029 249 A HN 0.337 nan 8.150 nan 0.000 0.489 250 T N 1.346 115.843 114.554 -0.095 0.000 2.720 250 T HA -0.163 4.132 4.350 -0.091 0.000 0.268 250 T C 1.678 176.338 174.700 -0.067 0.000 1.037 250 T CA 2.184 64.230 62.100 -0.091 0.000 1.144 250 T CB -0.119 68.685 68.868 -0.107 0.000 0.864 250 T HN 0.667 nan 8.240 nan 0.000 0.444 251 Q N 0.359 120.124 119.800 -0.059 0.000 2.472 251 Q HA 0.256 4.541 4.340 -0.091 0.000 0.208 251 Q C 1.443 177.387 176.000 -0.094 0.000 0.958 251 Q CA 0.315 56.081 55.803 -0.062 0.000 0.932 251 Q CB -0.377 28.337 28.738 -0.040 0.000 1.007 251 Q HN 0.587 nan 8.270 nan 0.000 0.508 252 G N -1.448 107.300 108.800 -0.086 0.000 3.182 252 G HA2 0.035 3.941 3.960 -0.091 0.000 0.167 252 G HA3 0.035 3.941 3.960 -0.091 0.000 0.167 252 G C -0.409 174.342 174.900 -0.248 0.000 1.537 252 G CA -0.362 44.649 45.100 -0.149 0.000 1.046 252 G HN 0.325 nan 8.290 nan 0.000 0.580 253 H N -0.304 118.780 119.070 0.024 0.000 2.524 253 H HA 0.251 4.754 4.556 -0.089 0.000 0.299 253 H C 1.816 177.176 175.328 0.054 0.000 1.074 253 H CA -0.033 56.035 56.048 0.033 0.000 1.115 253 H CB 0.798 30.580 29.762 0.032 0.000 1.522 253 H HN 0.484 nan 8.280 nan 0.000 0.543 254 Q N 0.926 120.796 119.800 0.117 0.000 2.045 254 Q HA -0.227 4.058 4.340 -0.091 0.000 0.206 254 Q C 0.943 177.015 176.000 0.120 0.000 0.991 254 Q CA 2.084 57.963 55.803 0.126 0.000 0.851 254 Q CB 0.202 28.969 28.738 0.049 0.000 0.911 254 Q HN 0.454 nan 8.270 nan 0.000 0.418 255 D N 0.065 120.511 120.400 0.076 0.000 2.103 255 D HA -0.203 4.382 4.640 -0.091 0.000 0.190 255 D C 2.031 178.381 176.300 0.083 0.000 0.997 255 D CA 1.639 55.679 54.000 0.066 0.000 0.833 255 D CB -0.315 40.508 40.800 0.039 0.000 0.961 255 D HN 0.423 nan 8.370 nan 0.000 0.447 256 Q N 0.132 119.990 119.800 0.097 0.000 2.079 256 Q HA -0.043 4.242 4.340 -0.091 0.000 0.200 256 Q C 2.377 178.447 176.000 0.116 0.000 0.974 256 Q CA 1.054 56.916 55.803 0.098 0.000 0.840 256 Q CB 0.004 28.807 28.738 0.109 0.000 0.898 256 Q HN 0.094 nan 8.270 nan 0.000 0.430 257 S N 0.698 116.488 115.700 0.151 0.000 2.359 257 S HA -0.136 4.279 4.470 -0.091 0.000 0.224 257 S C 1.869 176.579 174.600 0.183 0.000 1.035 257 S CA 0.994 59.305 58.200 0.184 0.000 1.018 257 S CB -0.117 63.198 63.200 0.192 0.000 0.876 257 S HN 0.265 nan 8.310 nan 0.000 0.448 258 I N 1.331 121.995 120.570 0.156 0.000 2.315 258 I HA -0.023 4.092 4.170 -0.091 0.000 0.248 258 I C 2.409 178.567 176.117 0.070 0.000 1.117 258 I CA 1.123 62.499 61.300 0.127 0.000 1.404 258 I CB -1.110 36.979 38.000 0.148 0.000 1.071 258 I HN 0.210 nan 8.210 nan 0.000 0.419 259 R N 0.902 121.440 120.500 0.064 0.000 2.115 259 R HA -0.070 4.215 4.340 -0.091 0.000 0.230 259 R C 2.293 178.597 176.300 0.006 0.000 1.111 259 R CA 1.079 57.199 56.100 0.033 0.000 0.976 259 R CB -0.105 30.217 30.300 0.037 0.000 0.870 259 R HN 0.262 nan 8.270 nan 0.000 0.445 260 I N 0.282 120.861 120.570 0.015 0.000 2.202 260 I HA -0.285 3.830 4.170 -0.091 0.000 0.242 260 I C 2.691 178.699 176.117 -0.182 0.000 1.091 260 I CA 1.265 62.541 61.300 -0.041 0.000 1.368 260 I CB -0.404 37.616 38.000 0.032 0.000 1.058 260 I HN 0.368 nan 8.210 nan 0.000 0.410 261 Q N 1.324 121.021 119.800 -0.173 0.000 2.077 261 Q HA -0.258 4.027 4.340 -0.091 0.000 0.206 261 Q C 2.364 178.247 176.000 -0.194 0.000 0.989 261 Q CA 1.704 57.331 55.803 -0.294 0.000 0.853 261 Q CB -0.070 28.647 28.738 -0.035 0.000 0.907 261 Q HN 0.420 nan 8.270 nan 0.000 0.418 262 R N -0.318 120.126 120.500 -0.093 0.000 2.139 262 R HA -0.130 4.155 4.340 -0.091 0.000 0.243 262 R C 2.205 178.457 176.300 -0.081 0.000 1.145 262 R CA 1.678 57.739 56.100 -0.065 0.000 0.976 262 R CB -0.261 30.021 30.300 -0.029 0.000 0.866 262 R HN 0.442 nan 8.270 nan 0.000 0.449 263 M N 0.687 120.228 119.600 -0.099 0.000 2.619 263 M HA 0.019 4.445 4.480 -0.091 0.000 0.251 263 M C 0.610 176.845 176.300 -0.110 0.000 1.106 263 M CA 0.602 55.850 55.300 -0.087 0.000 1.086 263 M CB -0.033 32.524 32.600 -0.071 0.000 1.465 263 M HN 0.016 nan 8.290 nan 0.000 0.506 264 L N 1.478 122.602 121.223 -0.165 0.000 2.466 264 L HA 0.251 4.537 4.340 -0.091 0.000 0.257 264 L C -1.830 174.982 176.870 -0.096 0.000 1.189 264 L CA -1.990 52.752 54.840 -0.164 0.000 0.813 264 L CB -0.294 41.603 42.059 -0.269 0.000 1.118 264 L HN -0.084 nan 8.230 nan 0.000 0.471 265 P HA 0.088 nan 4.420 nan 0.000 0.276 265 P C 0.026 177.304 177.300 -0.035 0.000 1.244 265 P CA -0.566 62.509 63.100 -0.043 0.000 0.801 265 P CB 0.847 32.531 31.700 -0.027 0.000 1.006 266 R N 2.144 122.628 120.500 -0.026 0.000 2.091 266 R HA -0.129 4.156 4.340 -0.091 0.000 0.238 266 R C 0.777 177.070 176.300 -0.010 0.000 1.136 266 R CA 1.476 57.565 56.100 -0.020 0.000 0.959 266 R CB -0.834 29.456 30.300 -0.017 0.000 0.856 266 R HN 0.607 nan 8.270 nan 0.000 0.437 267 N N 0.451 119.149 118.700 -0.004 0.000 3.331 267 N HA -0.031 4.654 4.740 -0.091 0.000 0.303 267 N C -1.072 174.448 175.510 0.017 0.000 1.326 267 N CA -0.156 52.898 53.050 0.007 0.000 1.207 267 N CB -0.604 37.889 38.487 0.010 0.000 1.477 267 N HN 0.057 nan 8.380 nan 0.000 0.541 268 C N 1.383 120.694 119.300 0.018 0.000 2.340 268 C HA 0.337 4.742 4.460 -0.091 0.000 0.323 268 C C 0.215 175.242 174.990 0.061 0.000 1.260 268 C CA -0.679 58.362 59.018 0.039 0.000 1.464 268 C CB 0.462 28.213 27.740 0.018 0.000 2.156 268 C HN 0.698 nan 8.230 nan 0.000 0.476 269 Q N 5.077 124.923 119.800 0.077 0.000 2.332 269 Q HA 0.433 4.718 4.340 -0.091 0.000 0.263 269 Q C -0.789 175.285 176.000 0.123 0.000 0.979 269 Q CA 0.536 56.389 55.803 0.083 0.000 0.885 269 Q CB 0.626 29.413 28.738 0.081 0.000 1.218 269 Q HN 0.797 nan 8.270 nan 0.000 0.405 270 M N 4.865 124.528 119.600 0.104 0.000 2.326 270 M HA 0.459 4.884 4.480 -0.091 0.000 0.306 270 M C -1.315 175.019 176.300 0.058 0.000 1.054 270 M CA -0.609 54.764 55.300 0.123 0.000 0.922 270 M CB 1.723 34.408 32.600 0.142 0.000 1.632 270 M HN 0.487 nan 8.290 nan 0.000 0.436 271 L N 4.364 125.605 121.223 0.030 0.000 2.406 271 L HA 0.616 4.902 4.340 -0.091 0.000 0.272 271 L C -1.509 175.368 176.870 0.012 0.000 0.980 271 L CA -0.787 54.091 54.840 0.063 0.000 0.831 271 L CB 1.930 44.111 42.059 0.202 0.000 1.253 271 L HN 0.512 nan 8.230 nan 0.000 0.406 272 L N 3.749 124.958 121.223 -0.023 0.000 2.333 272 L HA 0.603 4.888 4.340 -0.091 0.000 0.280 272 L C -0.895 175.980 176.870 0.009 0.000 1.004 272 L CA 0.094 54.949 54.840 0.025 0.000 0.820 272 L CB 1.501 43.594 42.059 0.057 0.000 1.247 272 L HN 0.240 nan 8.230 nan 0.000 0.416 273 F N 1.388 121.401 119.950 0.105 0.000 2.556 273 F HA 0.783 5.254 4.527 -0.093 0.000 0.314 273 F C 0.203 176.081 175.800 0.130 0.000 1.106 273 F CA -0.389 57.730 58.000 0.198 0.000 0.911 273 F CB 2.460 41.562 39.000 0.170 0.000 1.190 273 F HN 0.399 nan 8.300 nan 0.000 0.448 274 S N 0.827 116.712 115.700 0.307 0.000 2.595 274 S HA 0.645 5.060 4.470 -0.091 0.000 0.270 274 S C -0.091 174.612 174.600 0.172 0.000 1.145 274 S CA 0.076 58.322 58.200 0.078 0.000 0.825 274 S CB 1.147 64.101 63.200 -0.410 0.000 1.107 274 S HN 0.836 nan 8.310 nan 0.000 0.461 275 A N 1.307 124.264 122.820 0.229 0.000 2.123 275 A HA 0.380 4.645 4.320 -0.091 0.000 0.214 275 A C 0.958 178.580 177.584 0.064 0.000 1.152 275 A CA 1.397 53.526 52.037 0.154 0.000 0.728 275 A CB -0.643 18.409 19.000 0.086 0.000 0.814 275 A HN 1.401 nan 8.150 nan 0.000 0.464 276 T N -4.112 110.450 114.554 0.013 0.000 2.909 276 T HA 0.676 4.971 4.350 -0.091 0.000 0.299 276 T C -1.057 173.522 174.700 -0.202 0.000 1.073 276 T CA -0.559 61.549 62.100 0.014 0.000 0.999 276 T CB 1.274 70.189 68.868 0.079 0.000 1.098 276 T HN 0.077 nan 8.240 nan 0.000 0.477 277 F N 1.265 121.302 119.950 0.145 0.000 2.902 277 F HA 0.354 4.825 4.527 -0.094 0.000 0.368 277 F C 0.410 176.305 175.800 0.159 0.000 1.202 277 F CA -0.898 57.224 58.000 0.204 0.000 1.109 277 F CB 1.553 40.743 39.000 0.317 0.000 1.418 277 F HN 0.700 nan 8.300 nan 0.000 0.527 278 E N 2.857 123.220 120.200 0.271 0.000 2.467 278 E HA -0.123 4.172 4.350 -0.091 0.000 0.264 278 E C 0.851 177.599 176.600 0.246 0.000 1.020 278 E CA 0.416 56.935 56.400 0.199 0.000 0.945 278 E CB 0.722 30.504 29.700 0.137 0.000 0.942 278 E HN 0.684 nan 8.360 nan 0.000 0.449 279 D N 2.323 122.827 120.400 0.173 0.000 2.154 279 D HA -0.225 4.361 4.640 -0.091 0.000 0.190 279 D C 1.753 178.190 176.300 0.229 0.000 1.003 279 D CA 2.451 56.556 54.000 0.175 0.000 0.849 279 D CB -0.005 40.858 40.800 0.105 0.000 0.942 279 D HN 0.538 nan 8.370 nan 0.000 0.446 280 S N -0.466 115.341 115.700 0.179 0.000 2.406 280 S HA -0.084 4.331 4.470 -0.091 0.000 0.228 280 S C 2.325 177.066 174.600 0.236 0.000 1.020 280 S CA 1.063 59.365 58.200 0.170 0.000 0.965 280 S CB -0.497 62.764 63.200 0.101 0.000 0.798 280 S HN 0.128 nan 8.310 nan 0.000 0.488 281 V N 0.956 121.034 119.914 0.273 0.000 2.343 281 V HA -0.129 3.937 4.120 -0.091 0.000 0.247 281 V C 2.220 178.573 176.094 0.431 0.000 1.051 281 V CA 1.771 64.287 62.300 0.360 0.000 1.036 281 V CB -1.135 30.895 31.823 0.346 0.000 0.654 281 V HN 0.717 nan 8.190 nan 0.000 0.451 282 W N 0.947 122.384 121.300 0.230 0.000 2.338 282 W HA -0.181 4.425 4.660 -0.091 0.000 0.304 282 W C 2.362 178.911 176.519 0.051 0.000 1.212 282 W CA 1.605 59.011 57.345 0.102 0.000 1.264 282 W CB -0.074 29.419 29.460 0.055 0.000 1.142 282 W HN 0.160 nan 8.180 nan 0.000 0.512 283 K N -0.094 120.402 120.400 0.159 0.000 2.155 283 K HA -0.173 4.093 4.320 -0.091 0.000 0.203 283 K C 1.855 178.477 176.600 0.037 0.000 1.052 283 K CA 1.150 57.461 56.287 0.039 0.000 0.948 283 K CB -1.068 31.506 32.500 0.123 0.000 0.728 283 K HN 0.199 nan 8.250 nan 0.000 0.448 284 F N 1.571 121.510 119.950 -0.018 0.000 2.163 284 F HA -0.032 4.440 4.527 -0.090 0.000 0.297 284 F C 2.063 177.827 175.800 -0.059 0.000 1.094 284 F CA 1.041 59.031 58.000 -0.017 0.000 1.290 284 F CB -0.473 38.545 39.000 0.031 0.000 1.017 284 F HN -0.037 nan 8.300 nan 0.000 0.483 285 A N 0.243 122.940 122.820 -0.204 0.000 1.940 285 A HA -0.229 4.036 4.320 -0.091 0.000 0.219 285 A C 2.133 179.454 177.584 -0.438 0.000 1.176 285 A CA 1.716 53.548 52.037 -0.342 0.000 0.631 285 A CB -0.802 18.075 19.000 -0.205 0.000 0.814 285 A HN 0.536 nan 8.150 nan 0.000 0.446 286 Q N -0.567 118.957 119.800 -0.461 0.000 2.226 286 Q HA -0.123 4.162 4.340 -0.091 0.000 0.204 286 Q C 1.347 177.173 176.000 -0.289 0.000 0.975 286 Q CA 1.133 56.691 55.803 -0.409 0.000 0.866 286 Q CB -0.100 28.400 28.738 -0.396 0.000 0.915 286 Q HN 0.565 nan 8.270 nan 0.000 0.440 287 K N -0.394 119.827 120.400 -0.297 0.000 2.352 287 K HA 0.098 4.364 4.320 -0.091 0.000 0.194 287 K C 1.866 178.303 176.600 -0.271 0.000 1.038 287 K CA 0.297 56.447 56.287 -0.228 0.000 1.023 287 K CB 0.591 33.005 32.500 -0.143 0.000 0.840 287 K HN 0.026 nan 8.250 nan 0.000 0.519 288 V N 0.792 120.454 119.914 -0.421 0.000 3.307 288 V HA 0.060 4.125 4.120 -0.091 0.000 0.253 288 V C 0.827 176.795 176.094 -0.210 0.000 1.149 288 V CA 0.297 62.385 62.300 -0.354 0.000 1.112 288 V CB 0.602 32.088 31.823 -0.563 0.000 0.777 288 V HN -0.193 nan 8.190 nan 0.000 0.464 289 V N 3.025 122.809 119.914 -0.216 0.000 2.333 289 V HA 0.353 4.419 4.120 -0.091 0.000 0.274 289 V C -2.343 173.673 176.094 -0.130 0.000 1.028 289 V CA -1.900 60.315 62.300 -0.142 0.000 0.851 289 V CB 1.085 32.811 31.823 -0.160 0.000 1.000 289 V HN 0.284 nan 8.190 nan 0.000 0.456 290 P HA 0.051 nan 4.420 nan 0.000 0.265 290 P C -0.089 177.167 177.300 -0.072 0.000 1.187 290 P CA 0.175 63.232 63.100 -0.072 0.000 0.766 290 P CB 0.194 31.867 31.700 -0.045 0.000 0.820 291 D N 1.395 121.753 120.400 -0.070 0.000 3.061 291 D HA -0.156 4.429 4.640 -0.091 0.000 0.203 291 D C -2.240 174.020 176.300 -0.067 0.000 1.245 291 D CA 0.685 54.649 54.000 -0.061 0.000 0.812 291 D CB -0.716 40.061 40.800 -0.038 0.000 0.857 291 D HN 0.242 nan 8.370 nan 0.000 0.387 292 P HA 0.298 nan 4.420 nan 0.000 0.299 292 P C -0.334 176.914 177.300 -0.087 0.000 1.323 292 P CA -0.832 62.204 63.100 -0.107 0.000 0.896 292 P CB 1.107 32.698 31.700 -0.181 0.000 1.081 293 N N 0.892 119.556 118.700 -0.060 0.000 2.525 293 N HA 0.310 4.995 4.740 -0.091 0.000 0.271 293 N C -0.595 174.882 175.510 -0.056 0.000 1.194 293 N CA -0.104 52.923 53.050 -0.038 0.000 0.964 293 N CB 0.736 39.216 38.487 -0.012 0.000 1.126 293 N HN 0.156 nan 8.380 nan 0.000 0.452 294 V N 2.689 122.596 119.914 -0.011 0.000 2.638 294 V HA 0.452 4.517 4.120 -0.091 0.000 0.306 294 V C -0.374 175.774 176.094 0.090 0.000 1.052 294 V CA -0.642 61.686 62.300 0.048 0.000 0.885 294 V CB 1.761 33.651 31.823 0.112 0.000 0.999 294 V HN 0.464 nan 8.190 nan 0.000 0.424 295 I N 5.444 126.071 120.570 0.095 0.000 2.437 295 I HA 0.484 4.599 4.170 -0.091 0.000 0.279 295 I C -0.201 175.922 176.117 0.010 0.000 1.028 295 I CA -0.465 60.866 61.300 0.052 0.000 1.142 295 I CB 1.313 39.331 38.000 0.031 0.000 1.266 295 I HN 0.428 nan 8.210 nan 0.000 0.461 296 K N 6.732 127.079 120.400 -0.089 0.000 2.207 296 K HA 0.652 4.917 4.320 -0.091 0.000 0.255 296 K C -0.976 175.507 176.600 -0.195 0.000 0.941 296 K CA -0.697 55.379 56.287 -0.352 0.000 0.825 296 K CB 2.052 34.158 32.500 -0.656 0.000 1.119 296 K HN 0.503 nan 8.250 nan 0.000 0.430 297 L N 3.122 124.241 121.223 -0.173 0.000 2.379 297 L HA 0.353 4.639 4.340 -0.091 0.000 0.269 297 L C 0.218 177.016 176.870 -0.119 0.000 1.084 297 L CA -0.717 54.067 54.840 -0.093 0.000 0.802 297 L CB 1.077 43.117 42.059 -0.031 0.000 1.175 297 L HN 0.508 nan 8.230 nan 0.000 0.448 298 K N 0.734 121.086 120.400 -0.081 0.000 2.202 298 K HA 0.145 4.411 4.320 -0.091 0.000 0.264 298 K C 0.805 177.368 176.600 -0.062 0.000 1.010 298 K CA -0.282 55.957 56.287 -0.079 0.000 0.940 298 K CB 0.915 33.380 32.500 -0.059 0.000 0.983 298 K HN 0.401 nan 8.250 nan 0.000 0.475 299 R N 1.843 122.297 120.500 -0.077 0.000 2.115 299 R HA -0.167 4.118 4.340 -0.091 0.000 0.230 299 R C 1.403 177.698 176.300 -0.007 0.000 1.111 299 R CA 1.780 57.843 56.100 -0.062 0.000 0.976 299 R CB 0.088 30.292 30.300 -0.159 0.000 0.870 299 R HN 0.767 nan 8.270 nan 0.000 0.445 300 E N 0.213 120.398 120.200 -0.025 0.000 2.171 300 E HA -0.234 4.062 4.350 -0.091 0.000 0.197 300 E C 1.176 177.778 176.600 0.003 0.000 0.997 300 E CA 1.599 57.994 56.400 -0.007 0.000 0.810 300 E CB -0.211 29.474 29.700 -0.024 0.000 0.738 300 E HN 0.500 nan 8.360 nan 0.000 0.467 301 E N 0.715 120.912 120.200 -0.004 0.000 2.482 301 E HA -0.068 4.227 4.350 -0.091 0.000 0.196 301 E C 1.556 178.162 176.600 0.011 0.000 1.047 301 E CA 0.358 56.755 56.400 -0.005 0.000 0.869 301 E CB 0.084 29.777 29.700 -0.012 0.000 0.836 301 E HN 0.416 nan 8.360 nan 0.000 0.520 302 E N 0.692 120.920 120.200 0.045 0.000 2.285 302 E HA -0.055 4.240 4.350 -0.091 0.000 0.194 302 E C 0.777 177.380 176.600 0.004 0.000 0.997 302 E CA 0.787 57.228 56.400 0.069 0.000 0.845 302 E CB 0.255 30.068 29.700 0.188 0.000 0.782 302 E HN 0.120 nan 8.360 nan 0.000 0.491 303 T N -0.745 113.796 114.554 -0.021 0.000 2.824 303 T HA 0.428 4.723 4.350 -0.091 0.000 0.280 303 T C -0.239 174.420 174.700 -0.069 0.000 0.995 303 T CA -0.967 61.072 62.100 -0.102 0.000 1.009 303 T CB 1.368 70.159 68.868 -0.130 0.000 0.955 303 T HN -0.218 nan 8.240 nan 0.000 0.452 304 L N 3.385 124.560 121.223 -0.080 0.000 2.380 304 L HA 0.299 4.584 4.340 -0.091 0.000 0.273 304 L C 1.337 178.173 176.870 -0.057 0.000 1.138 304 L CA 0.261 55.063 54.840 -0.063 0.000 0.832 304 L CB 0.511 42.534 42.059 -0.060 0.000 1.124 304 L HN 0.740 nan 8.230 nan 0.000 0.454 305 D N 0.577 120.946 120.400 -0.051 0.000 2.312 305 D HA -0.106 4.479 4.640 -0.091 0.000 0.211 305 D C 1.620 177.895 176.300 -0.042 0.000 0.964 305 D CA 0.963 54.936 54.000 -0.046 0.000 0.877 305 D CB 0.325 41.100 40.800 -0.043 0.000 0.924 305 D HN 0.631 nan 8.370 nan 0.000 0.515 306 T N -0.264 114.265 114.554 -0.042 0.000 3.067 306 T HA 0.132 4.427 4.350 -0.091 0.000 0.257 306 T C 0.877 175.563 174.700 -0.023 0.000 1.105 306 T CA 0.054 62.135 62.100 -0.031 0.000 1.104 306 T CB 0.244 69.091 68.868 -0.035 0.000 0.925 306 T HN 0.007 nan 8.240 nan 0.000 0.498 307 I N 2.913 123.463 120.570 -0.033 0.000 2.328 307 I HA 0.318 4.433 4.170 -0.091 0.000 0.287 307 I C -0.245 175.849 176.117 -0.039 0.000 1.012 307 I CA -0.876 60.407 61.300 -0.028 0.000 1.195 307 I CB 1.376 39.351 38.000 -0.041 0.000 1.350 307 I HN 0.014 nan 8.210 nan 0.000 0.464 308 K N 6.934 127.316 120.400 -0.030 0.000 2.156 308 K HA 0.433 4.698 4.320 -0.091 0.000 0.271 308 K C -0.819 175.727 176.600 -0.091 0.000 0.995 308 K CA -0.469 55.769 56.287 -0.081 0.000 0.890 308 K CB 1.227 33.672 32.500 -0.093 0.000 1.073 308 K HN 0.480 nan 8.250 nan 0.000 0.454 309 Q N 2.924 122.633 119.800 -0.150 0.000 2.325 309 Q HA 0.284 4.569 4.340 -0.091 0.000 0.262 309 Q C -1.306 174.613 176.000 -0.135 0.000 0.968 309 Q CA -0.750 55.023 55.803 -0.050 0.000 0.877 309 Q CB 1.162 29.923 28.738 0.039 0.000 1.253 309 Q HN 0.574 nan 8.270 nan 0.000 0.448 310 Y N 1.080 121.452 120.300 0.119 0.000 2.650 310 Y HA 0.545 5.040 4.550 -0.091 0.000 0.331 310 Y C -0.654 175.379 175.900 0.222 0.000 1.082 310 Y CA -0.875 57.294 58.100 0.114 0.000 1.171 310 Y CB 1.521 40.004 38.460 0.039 0.000 1.326 310 Y HN 0.556 nan 8.280 nan 0.000 0.513 311 Y N -2.101 118.360 120.300 0.269 0.000 2.552 311 Y HA 0.775 5.270 4.550 -0.091 0.000 0.337 311 Y C -2.269 173.699 175.900 0.113 0.000 1.094 311 Y CA -1.593 56.602 58.100 0.158 0.000 1.028 311 Y CB 0.680 39.207 38.460 0.111 0.000 1.321 311 Y HN 0.279 nan 8.280 nan 0.000 0.456 312 V N 4.061 124.055 119.914 0.132 0.000 2.555 312 V HA 0.439 4.504 4.120 -0.091 0.000 0.302 312 V C -0.818 175.363 176.094 0.145 0.000 1.038 312 V CA -0.775 61.539 62.300 0.022 0.000 0.887 312 V CB 1.540 33.373 31.823 0.016 0.000 0.991 312 V HN 0.772 nan 8.190 nan 0.000 0.434 313 L N 4.510 125.797 121.223 0.106 0.000 2.292 313 L HA 0.670 4.956 4.340 -0.091 0.000 0.284 313 L C -0.185 176.730 176.870 0.075 0.000 1.065 313 L CA 0.585 55.513 54.840 0.145 0.000 0.806 313 L CB 0.591 42.745 42.059 0.158 0.000 1.175 313 L HN 0.917 nan 8.230 nan 0.000 0.431 314 C N 1.044 120.381 119.300 0.061 0.000 3.259 314 C HA 0.645 5.050 4.460 -0.091 0.000 0.328 314 C C 1.057 176.066 174.990 0.032 0.000 1.425 314 C CA -0.051 58.991 59.018 0.040 0.000 1.465 314 C CB 1.946 29.703 27.740 0.027 0.000 1.890 314 C HN 0.847 nan 8.230 nan 0.000 0.450 315 S N -0.594 115.123 115.700 0.030 0.000 2.632 315 S HA 0.344 4.760 4.470 -0.091 0.000 0.237 315 S C 0.107 174.717 174.600 0.017 0.000 1.037 315 S CA 0.335 58.549 58.200 0.024 0.000 1.009 315 S CB -0.022 63.195 63.200 0.028 0.000 0.974 315 S HN 1.242 nan 8.310 nan 0.000 0.544 316 S N 0.452 116.164 115.700 0.020 0.000 2.661 316 S HA 0.541 4.956 4.470 -0.091 0.000 0.268 316 S C 0.156 174.769 174.600 0.022 0.000 1.162 316 S CA -0.857 57.353 58.200 0.016 0.000 0.817 316 S CB 1.500 64.720 63.200 0.034 0.000 1.141 316 S HN 0.080 nan 8.310 nan 0.000 0.477 317 R N 0.244 120.753 120.500 0.015 0.000 2.092 317 R HA -0.055 4.230 4.340 -0.091 0.000 0.231 317 R C 0.923 177.386 176.300 0.270 0.000 1.119 317 R CA 1.931 58.071 56.100 0.066 0.000 0.970 317 R CB -0.572 29.689 30.300 -0.065 0.000 0.864 317 R HN 0.731 nan 8.270 nan 0.000 0.440 318 D N 0.238 120.775 120.400 0.228 0.000 2.144 318 D HA -0.201 4.384 4.640 -0.091 0.000 0.199 318 D C 1.570 178.076 176.300 0.344 0.000 0.984 318 D CA 1.245 55.452 54.000 0.345 0.000 0.834 318 D CB -0.059 40.882 40.800 0.235 0.000 0.955 318 D HN 0.438 nan 8.370 nan 0.000 0.465 319 E N 0.776 121.103 120.200 0.212 0.000 2.152 319 E HA -0.112 4.183 4.350 -0.091 0.000 0.192 319 E C 1.791 178.494 176.600 0.171 0.000 0.983 319 E CA 0.678 57.173 56.400 0.160 0.000 0.818 319 E CB 0.245 30.002 29.700 0.094 0.000 0.758 319 E HN 0.125 nan 8.360 nan 0.000 0.467 320 K N -0.313 120.200 120.400 0.188 0.000 2.103 320 K HA -0.114 4.151 4.320 -0.091 0.000 0.204 320 K C 1.935 178.837 176.600 0.503 0.000 1.052 320 K CA 1.023 57.418 56.287 0.181 0.000 0.945 320 K CB -0.185 32.179 32.500 -0.228 0.000 0.722 320 K HN 0.186 nan 8.250 nan 0.000 0.443 321 F N 2.127 122.367 119.950 0.483 0.000 2.146 321 F HA -0.219 4.253 4.527 -0.092 0.000 0.298 321 F C 2.409 178.347 175.800 0.230 0.000 1.096 321 F CA 1.194 59.444 58.000 0.418 0.000 1.275 321 F CB 0.198 39.445 39.000 0.411 0.000 1.008 321 F HN -0.023 nan 8.300 nan 0.000 0.480 322 Q N 0.737 120.592 119.800 0.092 0.000 2.079 322 Q HA -0.111 4.174 4.340 -0.091 0.000 0.200 322 Q C 2.500 178.467 176.000 -0.054 0.000 0.974 322 Q CA 1.369 57.132 55.803 -0.066 0.000 0.840 322 Q CB -0.938 27.833 28.738 0.056 0.000 0.898 322 Q HN 0.554 nan 8.270 nan 0.000 0.430 323 A N 1.042 123.883 122.820 0.034 0.000 1.851 323 A HA -0.204 4.061 4.320 -0.091 0.000 0.216 323 A C 2.143 179.737 177.584 0.017 0.000 1.195 323 A CA 1.709 53.765 52.037 0.032 0.000 0.622 323 A CB -0.964 18.075 19.000 0.065 0.000 0.831 323 A HN 0.367 nan 8.150 nan 0.000 0.444 324 L N -0.184 121.077 121.223 0.064 0.000 2.079 324 L HA -0.196 4.089 4.340 -0.091 0.000 0.210 324 L C 2.459 179.309 176.870 -0.033 0.000 1.081 324 L CA 2.156 57.040 54.840 0.073 0.000 0.752 324 L CB -0.950 41.228 42.059 0.198 0.000 0.896 324 L HN 0.483 nan 8.230 nan 0.000 0.433 325 C N 0.282 119.456 119.300 -0.210 0.000 2.398 325 C HA -0.184 4.221 4.460 -0.091 0.000 0.276 325 C C 2.571 177.492 174.990 -0.114 0.000 1.222 325 C CA 1.320 60.169 59.018 -0.282 0.000 1.746 325 C CB -1.392 26.111 27.740 -0.395 0.000 2.039 325 C HN 0.682 nan 8.230 nan 0.000 0.470 326 N N 0.724 119.383 118.700 -0.069 0.000 2.331 326 N HA 0.006 4.691 4.740 -0.091 0.000 0.180 326 N C 1.419 176.922 175.510 -0.011 0.000 1.019 326 N CA 0.966 54.000 53.050 -0.027 0.000 0.881 326 N CB -0.381 38.093 38.487 -0.023 0.000 0.972 326 N HN 0.519 nan 8.380 nan 0.000 0.435 327 L N -0.851 120.367 121.223 -0.008 0.000 2.558 327 L HA 0.066 4.351 4.340 -0.091 0.000 0.225 327 L C 1.705 178.568 176.870 -0.011 0.000 1.128 327 L CA 0.061 54.895 54.840 -0.011 0.000 0.868 327 L CB -0.305 41.748 42.059 -0.011 0.000 1.006 327 L HN 0.060 nan 8.230 nan 0.000 0.454 328 Y N 1.493 121.694 120.300 -0.164 0.000 2.224 328 Y HA -0.200 4.295 4.550 -0.091 0.000 0.289 328 Y C 2.468 178.291 175.900 -0.129 0.000 1.146 328 Y CA 1.613 59.582 58.100 -0.219 0.000 1.182 328 Y CB -0.135 38.017 38.460 -0.513 0.000 0.983 328 Y HN 0.171 nan 8.280 nan 0.000 0.524 329 G N -0.617 108.206 108.800 0.038 0.000 2.469 329 G HA2 -0.320 3.585 3.960 -0.091 0.000 0.220 329 G HA3 -0.320 3.585 3.960 -0.091 0.000 0.220 329 G C 1.749 176.624 174.900 -0.042 0.000 1.136 329 G CA 0.977 46.085 45.100 0.014 0.000 0.759 329 G HN 0.539 nan 8.290 nan 0.000 0.562 330 A N 0.542 123.327 122.820 -0.058 0.000 1.898 330 A HA 0.207 4.473 4.320 -0.091 0.000 0.214 330 A C 2.368 179.892 177.584 -0.099 0.000 1.183 330 A CA 0.947 52.944 52.037 -0.065 0.000 0.622 330 A CB -0.256 18.710 19.000 -0.056 0.000 0.824 330 A HN 0.340 nan 8.150 nan 0.000 0.444 331 I N 0.661 121.136 120.570 -0.159 0.000 2.361 331 I HA -0.206 3.909 4.170 -0.091 0.000 0.251 331 I C 2.438 178.416 176.117 -0.231 0.000 1.133 331 I CA 1.786 62.960 61.300 -0.210 0.000 1.413 331 I CB -0.308 37.496 38.000 -0.328 0.000 1.073 331 I HN 0.524 nan 8.210 nan 0.000 0.424 332 T N -1.822 112.574 114.554 -0.265 0.000 3.129 332 T HA 0.154 4.449 4.350 -0.091 0.000 0.251 332 T C 1.691 176.337 174.700 -0.090 0.000 1.117 332 T CA 0.024 62.010 62.100 -0.190 0.000 1.034 332 T CB -0.326 68.440 68.868 -0.170 0.000 0.968 332 T HN 0.205 nan 8.240 nan 0.000 0.526 333 I N 1.393 121.917 120.570 -0.076 0.000 2.118 333 I HA -0.172 3.943 4.170 -0.091 0.000 0.241 333 I C 2.536 178.627 176.117 -0.043 0.000 1.070 333 I CA 1.691 62.964 61.300 -0.046 0.000 1.327 333 I CB -0.448 37.528 38.000 -0.039 0.000 1.034 333 I HN 0.488 nan 8.210 nan 0.000 0.405 334 A N -0.881 121.909 122.820 -0.050 0.000 3.078 334 A HA 0.408 4.673 4.320 -0.091 0.000 0.206 334 A C 0.264 177.814 177.584 -0.057 0.000 1.967 334 A CA 0.075 52.084 52.037 -0.047 0.000 1.845 334 A CB 0.291 19.269 19.000 -0.036 0.000 1.345 334 A HN 0.281 nan 8.150 nan 0.000 0.393 335 Q N -2.468 117.304 119.800 -0.047 0.000 2.418 335 Q HA 0.631 4.916 4.340 -0.091 0.000 0.282 335 Q C -1.481 174.539 176.000 0.033 0.000 1.044 335 Q CA -0.269 55.520 55.803 -0.023 0.000 0.813 335 Q CB 2.365 31.034 28.738 -0.116 0.000 1.428 335 Q HN 1.186 nan 8.270 nan 0.000 0.402 336 A N 2.134 125.023 122.820 0.115 0.000 2.609 336 A HA 0.824 5.089 4.320 -0.091 0.000 0.291 336 A C -1.706 175.916 177.584 0.063 0.000 1.096 336 A CA -0.649 51.429 52.037 0.069 0.000 0.684 336 A CB 1.851 20.832 19.000 -0.033 0.000 1.282 336 A HN 0.678 nan 8.150 nan 0.000 0.412 337 M N 1.137 120.714 119.600 -0.038 0.000 2.395 337 M HA 0.568 4.993 4.480 -0.091 0.000 0.307 337 M C -1.470 174.669 176.300 -0.269 0.000 1.091 337 M CA -0.151 55.006 55.300 -0.238 0.000 0.919 337 M CB 2.001 34.408 32.600 -0.322 0.000 1.662 337 M HN 0.567 nan 8.290 nan 0.000 0.440 338 I N 2.971 123.343 120.570 -0.329 0.000 2.418 338 I HA 0.414 4.529 4.170 -0.091 0.000 0.287 338 I C -1.203 174.769 176.117 -0.240 0.000 1.008 338 I CA -0.412 60.792 61.300 -0.160 0.000 1.104 338 I CB 1.240 39.219 38.000 -0.034 0.000 1.264 338 I HN 0.522 nan 8.210 nan 0.000 0.438 339 F N 4.418 124.439 119.950 0.118 0.000 2.397 339 F HA 0.540 5.012 4.527 -0.092 0.000 0.331 339 F C 0.360 176.276 175.800 0.194 0.000 1.090 339 F CA -0.324 57.750 58.000 0.123 0.000 1.065 339 F CB 1.388 40.455 39.000 0.111 0.000 1.184 339 F HN 0.376 nan 8.300 nan 0.000 0.499 340 C N 1.379 120.906 119.300 0.379 0.000 2.889 340 C HA 0.218 4.623 4.460 -0.091 0.000 0.307 340 C C 1.562 176.729 174.990 0.295 0.000 1.251 340 C CA -0.616 58.606 59.018 0.340 0.000 1.593 340 C CB 1.626 29.522 27.740 0.260 0.000 2.104 340 C HN 0.954 nan 8.230 nan 0.000 0.476 341 H N 0.616 119.798 119.070 0.187 0.000 2.462 341 H HA -0.017 4.484 4.556 -0.091 0.000 0.292 341 H C 0.723 176.112 175.328 0.102 0.000 1.049 341 H CA 1.931 58.055 56.048 0.127 0.000 1.334 341 H CB 0.498 30.321 29.762 0.101 0.000 1.404 341 H HN 0.823 nan 8.280 nan 0.000 0.544 342 T N -3.187 111.397 114.554 0.049 0.000 2.841 342 T HA 0.338 4.633 4.350 -0.091 0.000 0.296 342 T C 0.795 175.519 174.700 0.041 0.000 1.166 342 T CA -0.995 61.093 62.100 -0.020 0.000 1.007 342 T CB 2.230 71.102 68.868 0.007 0.000 1.253 342 T HN 0.124 nan 8.240 nan 0.000 0.511 343 R N 0.295 120.807 120.500 0.020 0.000 2.092 343 R HA 0.030 4.315 4.340 -0.091 0.000 0.231 343 R C 2.261 178.591 176.300 0.051 0.000 1.119 343 R CA 1.299 57.419 56.100 0.032 0.000 0.970 343 R CB -0.245 30.065 30.300 0.016 0.000 0.864 343 R HN 0.617 nan 8.270 nan 0.000 0.440 344 K N -0.174 120.258 120.400 0.053 0.000 2.057 344 K HA -0.068 4.197 4.320 -0.091 0.000 0.207 344 K C 2.052 178.724 176.600 0.121 0.000 1.049 344 K CA 1.779 58.109 56.287 0.071 0.000 0.931 344 K CB -0.047 32.483 32.500 0.049 0.000 0.714 344 K HN 0.134 nan 8.250 nan 0.000 0.440 345 T N 0.993 115.618 114.554 0.119 0.000 2.821 345 T HA -0.106 4.189 4.350 -0.091 0.000 0.267 345 T C 1.965 176.781 174.700 0.192 0.000 1.046 345 T CA 1.163 63.368 62.100 0.175 0.000 1.139 345 T CB -0.221 68.758 68.868 0.186 0.000 0.871 345 T HN 0.295 nan 8.240 nan 0.000 0.454 346 A N 1.321 124.217 122.820 0.125 0.000 1.865 346 A HA -0.133 4.132 4.320 -0.091 0.000 0.217 346 A C 2.591 180.207 177.584 0.054 0.000 1.191 346 A CA 2.204 54.284 52.037 0.071 0.000 0.623 346 A CB -1.198 17.833 19.000 0.052 0.000 0.826 346 A HN 0.450 nan 8.150 nan 0.000 0.444 347 S N -2.145 113.597 115.700 0.069 0.000 2.383 347 S HA -0.187 4.228 4.470 -0.091 0.000 0.227 347 S C 1.652 176.286 174.600 0.056 0.000 1.026 347 S CA 1.538 59.765 58.200 0.045 0.000 0.981 347 S CB -0.480 62.748 63.200 0.048 0.000 0.818 347 S HN 0.724 nan 8.310 nan 0.000 0.472 348 W N 1.520 122.782 121.300 -0.064 0.000 2.355 348 W HA -0.058 4.547 4.660 -0.092 0.000 0.309 348 W C 1.839 178.272 176.519 -0.143 0.000 1.206 348 W CA 1.194 58.484 57.345 -0.091 0.000 1.284 348 W CB -0.673 28.745 29.460 -0.071 0.000 1.145 348 W HN 0.336 nan 8.180 nan 0.000 0.502 349 L N 1.860 123.118 121.223 0.059 0.000 2.012 349 L HA -0.098 4.187 4.340 -0.091 0.000 0.210 349 L C 2.478 179.184 176.870 -0.274 0.000 1.073 349 L CA 2.810 57.519 54.840 -0.218 0.000 0.748 349 L CB -1.662 40.290 42.059 -0.177 0.000 0.891 349 L HN 0.125 nan 8.230 nan 0.000 0.431 350 A N -0.500 122.226 122.820 -0.157 0.000 1.892 350 A HA -0.190 4.075 4.320 -0.091 0.000 0.218 350 A C 2.435 179.917 177.584 -0.170 0.000 1.188 350 A CA 2.317 54.280 52.037 -0.122 0.000 0.631 350 A CB -1.268 17.687 19.000 -0.075 0.000 0.822 350 A HN 0.590 nan 8.150 nan 0.000 0.447 351 A N -1.107 121.573 122.820 -0.233 0.000 1.969 351 A HA -0.059 4.206 4.320 -0.091 0.000 0.218 351 A C 1.955 179.325 177.584 -0.357 0.000 1.169 351 A CA 2.003 53.889 52.037 -0.253 0.000 0.635 351 A CB -0.357 18.502 19.000 -0.235 0.000 0.810 351 A HN 0.510 nan 8.150 nan 0.000 0.445 352 E N 0.041 119.880 120.200 -0.603 0.000 2.051 352 E HA -0.012 4.283 4.350 -0.091 0.000 0.189 352 E C 1.905 178.395 176.600 -0.183 0.000 0.979 352 E CA 0.774 56.730 56.400 -0.741 0.000 0.803 352 E CB -0.305 28.352 29.700 -1.738 0.000 0.761 352 E HN 0.578 nan 8.360 nan 0.000 0.451 353 L N -0.047 121.161 121.223 -0.025 0.000 2.042 353 L HA -0.187 4.099 4.340 -0.091 0.000 0.210 353 L C 2.543 179.399 176.870 -0.023 0.000 1.076 353 L CA 1.488 56.380 54.840 0.087 0.000 0.749 353 L CB -0.546 41.499 42.059 -0.023 0.000 0.893 353 L HN 0.171 nan 8.230 nan 0.000 0.432 354 S N -0.242 115.411 115.700 -0.079 0.000 2.383 354 S HA -0.222 4.193 4.470 -0.091 0.000 0.227 354 S C 1.998 176.533 174.600 -0.107 0.000 1.026 354 S CA 1.434 59.583 58.200 -0.085 0.000 0.981 354 S CB -0.023 63.129 63.200 -0.080 0.000 0.818 354 S HN 0.283 nan 8.310 nan 0.000 0.472 355 K N 0.303 120.633 120.400 -0.116 0.000 2.366 355 K HA 0.095 4.361 4.320 -0.091 0.000 0.198 355 K C 1.613 178.154 176.600 -0.099 0.000 1.044 355 K CA 0.749 56.971 56.287 -0.108 0.000 0.973 355 K CB 0.032 32.456 32.500 -0.127 0.000 0.767 355 K HN 0.187 nan 8.250 nan 0.000 0.475 356 E N -0.727 119.415 120.200 -0.097 0.000 2.489 356 E HA 0.073 4.369 4.350 -0.091 0.000 0.193 356 E C 0.549 176.879 176.600 -0.450 0.000 1.057 356 E CA 0.699 56.993 56.400 -0.177 0.000 0.866 356 E CB 0.472 30.140 29.700 -0.053 0.000 0.916 356 E HN 0.406 nan 8.360 nan 0.000 0.500 357 G N 0.187 108.775 108.800 -0.355 0.000 2.157 357 G HA2 -0.269 3.637 3.960 -0.091 0.000 0.239 357 G HA3 -0.269 3.637 3.960 -0.091 0.000 0.239 357 G C -0.331 174.359 174.900 -0.350 0.000 0.982 357 G CA 0.176 45.081 45.100 -0.324 0.000 0.650 357 G HN 0.470 nan 8.290 nan 0.000 0.527 358 H N 0.418 119.387 119.070 -0.169 0.000 2.527 358 H HA 0.534 5.035 4.556 -0.091 0.000 0.321 358 H C 0.544 175.833 175.328 -0.065 0.000 1.087 358 H CA -0.316 55.617 56.048 -0.192 0.000 1.337 358 H CB 1.034 30.375 29.762 -0.702 0.000 1.440 358 H HN 0.311 nan 8.280 nan 0.000 0.490 359 Q N 2.570 122.467 119.800 0.161 0.000 2.337 359 Q HA 0.313 4.598 4.340 -0.091 0.000 0.270 359 Q C -1.022 175.091 176.000 0.188 0.000 1.002 359 Q CA -0.186 55.695 55.803 0.129 0.000 0.888 359 Q CB 0.845 29.652 28.738 0.115 0.000 1.222 359 Q HN 0.478 nan 8.270 nan 0.000 0.400 360 V N 2.176 122.161 119.914 0.117 0.000 3.048 360 V HA 0.815 4.880 4.120 -0.091 0.000 0.303 360 V C -1.856 174.266 176.094 0.046 0.000 1.214 360 V CA -0.332 62.036 62.300 0.113 0.000 0.984 360 V CB 2.274 34.148 31.823 0.086 0.000 1.054 360 V HN 0.872 nan 8.190 nan 0.000 0.430 361 A N 5.097 127.925 122.820 0.013 0.000 2.342 361 A HA 0.898 5.164 4.320 -0.091 0.000 0.323 361 A C -1.364 176.176 177.584 -0.074 0.000 1.125 361 A CA -0.551 51.469 52.037 -0.029 0.000 0.785 361 A CB 1.480 20.455 19.000 -0.041 0.000 1.221 361 A HN 1.235 nan 8.150 nan 0.000 0.463 362 L N 2.236 123.423 121.223 -0.059 0.000 2.334 362 L HA 0.858 5.143 4.340 -0.091 0.000 0.276 362 L C -1.339 175.493 176.870 -0.063 0.000 1.014 362 L CA -0.747 54.054 54.840 -0.064 0.000 0.815 362 L CB 1.662 43.696 42.059 -0.041 0.000 1.268 362 L HN 0.635 nan 8.230 nan 0.000 0.428 363 L N 4.561 125.744 121.223 -0.067 0.000 2.541 363 L HA 0.767 5.052 4.340 -0.091 0.000 0.266 363 L C -1.026 175.832 176.870 -0.019 0.000 0.966 363 L CA 0.313 55.126 54.840 -0.046 0.000 0.871 363 L CB 1.617 43.636 42.059 -0.068 0.000 1.232 363 L HN 0.814 nan 8.230 nan 0.000 0.408 364 S N 1.735 117.431 115.700 -0.006 0.000 2.638 364 S HA 0.681 5.096 4.470 -0.091 0.000 0.274 364 S C 0.705 175.307 174.600 0.003 0.000 1.157 364 S CA -0.171 58.035 58.200 0.009 0.000 0.826 364 S CB 1.141 64.348 63.200 0.011 0.000 1.139 364 S HN 0.807 nan 8.310 nan 0.000 0.474 365 G N 0.503 109.310 108.800 0.011 0.000 2.509 365 G HA2 -0.084 3.821 3.960 -0.091 0.000 0.218 365 G HA3 -0.084 3.821 3.960 -0.091 0.000 0.218 365 G C 1.039 175.932 174.900 -0.011 0.000 1.124 365 G CA 0.856 45.958 45.100 0.004 0.000 0.776 365 G HN 0.952 nan 8.290 nan 0.000 0.547 366 E N -0.300 119.895 120.200 -0.009 0.000 2.358 366 E HA 0.076 4.372 4.350 -0.091 0.000 0.195 366 E C 1.181 177.768 176.600 -0.022 0.000 1.010 366 E CA -0.095 56.298 56.400 -0.012 0.000 0.856 366 E CB -0.184 29.513 29.700 -0.005 0.000 0.795 366 E HN 0.350 nan 8.360 nan 0.000 0.504 367 M N 2.131 121.714 119.600 -0.028 0.000 2.240 367 M HA 0.155 4.580 4.480 -0.091 0.000 0.333 367 M C 0.627 176.889 176.300 -0.064 0.000 1.110 367 M CA -0.230 55.047 55.300 -0.039 0.000 1.173 367 M CB 0.892 33.470 32.600 -0.037 0.000 1.458 367 M HN 0.142 nan 8.290 nan 0.000 0.458 368 M N 1.373 120.933 119.600 -0.066 0.000 2.228 368 M HA 0.217 4.642 4.480 -0.091 0.000 0.326 368 M C 1.019 177.230 176.300 -0.149 0.000 1.122 368 M CA -0.699 54.546 55.300 -0.092 0.000 1.161 368 M CB 0.405 32.969 32.600 -0.060 0.000 1.437 368 M HN 0.651 nan 8.290 nan 0.000 0.465 369 V N -0.900 118.874 119.914 -0.235 0.000 2.469 369 V HA -0.209 3.857 4.120 -0.091 0.000 0.251 369 V C 1.726 177.684 176.094 -0.227 0.000 1.064 369 V CA 2.115 64.150 62.300 -0.442 0.000 1.066 369 V CB -1.345 30.098 31.823 -0.635 0.000 0.667 369 V HN 0.985 nan 8.190 nan 0.000 0.461 370 E N 0.392 120.529 120.200 -0.104 0.000 2.058 370 E HA -0.214 4.081 4.350 -0.091 0.000 0.194 370 E C 2.299 178.888 176.600 -0.018 0.000 0.997 370 E CA 1.795 58.177 56.400 -0.030 0.000 0.801 370 E CB -0.435 29.255 29.700 -0.017 0.000 0.746 370 E HN 0.614 nan 8.360 nan 0.000 0.450 371 Q N 0.140 119.919 119.800 -0.034 0.000 2.079 371 Q HA -0.024 4.261 4.340 -0.091 0.000 0.200 371 Q C 2.083 178.076 176.000 -0.011 0.000 0.974 371 Q CA 1.378 57.169 55.803 -0.020 0.000 0.840 371 Q CB -0.066 28.657 28.738 -0.026 0.000 0.898 371 Q HN 0.153 nan 8.270 nan 0.000 0.430 372 R N -0.428 120.050 120.500 -0.038 0.000 2.083 372 R HA -0.089 4.196 4.340 -0.091 0.000 0.237 372 R C 2.177 178.523 176.300 0.078 0.000 1.137 372 R CA 1.321 57.418 56.100 -0.005 0.000 0.951 372 R CB -0.526 29.731 30.300 -0.072 0.000 0.851 372 R HN 0.262 nan 8.270 nan 0.000 0.434 373 A N 1.121 124.009 122.820 0.114 0.000 1.933 373 A HA -0.133 4.132 4.320 -0.091 0.000 0.218 373 A C 2.346 179.988 177.584 0.098 0.000 1.175 373 A CA 1.706 53.852 52.037 0.182 0.000 0.628 373 A CB -0.632 18.497 19.000 0.214 0.000 0.814 373 A HN 0.428 nan 8.150 nan 0.000 0.444 374 A N -0.530 122.327 122.820 0.062 0.000 1.858 374 A HA -0.020 4.245 4.320 -0.091 0.000 0.216 374 A C 2.254 179.872 177.584 0.057 0.000 1.190 374 A CA 1.910 53.975 52.037 0.047 0.000 0.617 374 A CB -1.024 17.994 19.000 0.029 0.000 0.827 374 A HN 0.401 nan 8.150 nan 0.000 0.443 375 V N -0.293 119.653 119.914 0.054 0.000 2.307 375 V HA -0.223 3.842 4.120 -0.091 0.000 0.245 375 V C 2.404 178.560 176.094 0.103 0.000 1.045 375 V CA 1.923 64.258 62.300 0.059 0.000 1.024 375 V CB -0.728 31.109 31.823 0.023 0.000 0.651 375 V HN 0.586 nan 8.190 nan 0.000 0.449 376 I N 0.175 120.809 120.570 0.107 0.000 2.264 376 I HA -0.235 3.880 4.170 -0.091 0.000 0.248 376 I C 2.365 178.578 176.117 0.160 0.000 1.111 376 I CA 1.786 63.178 61.300 0.152 0.000 1.382 376 I CB -0.396 37.686 38.000 0.136 0.000 1.060 376 I HN 0.406 nan 8.210 nan 0.000 0.418 377 E N -0.043 120.221 120.200 0.107 0.000 2.072 377 E HA -0.210 4.085 4.350 -0.091 0.000 0.190 377 E C 2.414 179.060 176.600 0.075 0.000 0.982 377 E CA 0.748 57.193 56.400 0.074 0.000 0.803 377 E CB -0.052 29.676 29.700 0.048 0.000 0.755 377 E HN 0.439 nan 8.360 nan 0.000 0.453 378 R N -0.335 120.220 120.500 0.090 0.000 2.083 378 R HA -0.172 4.113 4.340 -0.091 0.000 0.237 378 R C 2.322 178.698 176.300 0.127 0.000 1.137 378 R CA 1.561 57.714 56.100 0.089 0.000 0.951 378 R CB -0.456 29.898 30.300 0.089 0.000 0.851 378 R HN 0.223 nan 8.270 nan 0.000 0.434 379 F N 1.543 121.497 119.950 0.006 0.000 2.134 379 F HA -0.137 4.335 4.527 -0.092 0.000 0.299 379 F C 2.396 178.197 175.800 0.001 0.000 1.097 379 F CA 1.376 59.376 58.000 0.001 0.000 1.264 379 F CB -0.176 38.823 39.000 -0.001 0.000 1.001 379 F HN -0.209 nan 8.300 nan 0.000 0.479 380 R N 0.417 120.913 120.500 -0.006 0.000 2.105 380 R HA -0.160 4.126 4.340 -0.091 0.000 0.239 380 R C 1.745 177.969 176.300 -0.128 0.000 1.135 380 R CA 1.929 57.970 56.100 -0.097 0.000 0.967 380 R CB -0.267 30.036 30.300 0.005 0.000 0.861 380 R HN 0.396 nan 8.270 nan 0.000 0.442 381 E N -1.463 118.691 120.200 -0.077 0.000 2.489 381 E HA 0.121 4.417 4.350 -0.091 0.000 0.193 381 E C 0.609 177.159 176.600 -0.084 0.000 1.057 381 E CA 0.364 56.725 56.400 -0.064 0.000 0.866 381 E CB 0.717 30.402 29.700 -0.025 0.000 0.916 381 E HN 0.523 nan 8.360 nan 0.000 0.500 382 G N 2.068 110.783 108.800 -0.142 0.000 2.168 382 G HA2 -0.376 3.529 3.960 -0.091 0.000 0.257 382 G HA3 -0.376 3.529 3.960 -0.091 0.000 0.257 382 G C 0.834 175.707 174.900 -0.044 0.000 0.997 382 G CA 0.839 45.862 45.100 -0.129 0.000 0.708 382 G HN 0.270 nan 8.290 nan 0.000 0.520 383 K N -0.467 119.928 120.400 -0.009 0.000 2.296 383 K HA 0.084 4.349 4.320 -0.091 0.000 0.200 383 K C 0.686 177.322 176.600 0.060 0.000 1.048 383 K CA 0.820 57.122 56.287 0.024 0.000 0.966 383 K CB 0.120 32.637 32.500 0.028 0.000 0.754 383 K HN 0.411 nan 8.250 nan 0.000 0.466 384 E N 0.225 120.489 120.200 0.107 0.000 2.199 384 E HA 0.172 4.467 4.350 -0.091 0.000 0.269 384 E C -0.297 176.440 176.600 0.228 0.000 0.899 384 E CA -0.242 56.265 56.400 0.180 0.000 0.772 384 E CB 1.995 31.842 29.700 0.245 0.000 1.155 384 E HN -0.083 nan 8.360 nan 0.000 0.408 385 K N 0.080 120.589 120.400 0.182 0.000 2.367 385 K HA 0.221 4.487 4.320 -0.091 0.000 0.195 385 K C 0.101 176.831 176.600 0.216 0.000 1.060 385 K CA 0.250 56.621 56.287 0.140 0.000 1.022 385 K CB 1.043 33.556 32.500 0.022 0.000 0.894 385 K HN 0.115 nan 8.250 nan 0.000 0.540 386 V N 1.836 121.847 119.914 0.163 0.000 2.588 386 V HA 0.343 4.408 4.120 -0.091 0.000 0.304 386 V C -1.421 174.622 176.094 -0.084 0.000 1.042 386 V CA -0.977 61.349 62.300 0.043 0.000 0.877 386 V CB 1.927 33.735 31.823 -0.024 0.000 0.996 386 V HN -0.007 nan 8.190 nan 0.000 0.425 387 L N 5.980 127.002 121.223 -0.335 0.000 2.353 387 L HA 0.585 4.870 4.340 -0.091 0.000 0.270 387 L C -0.375 176.295 176.870 -0.333 0.000 1.003 387 L CA -0.056 54.492 54.840 -0.486 0.000 0.862 387 L CB 1.549 42.987 42.059 -1.036 0.000 1.221 387 L HN 0.474 nan 8.230 nan 0.000 0.430 388 V N 4.405 124.202 119.914 -0.196 0.000 2.479 388 V HA 0.399 4.464 4.120 -0.091 0.000 0.281 388 V C 0.625 176.628 176.094 -0.151 0.000 1.031 388 V CA 0.335 62.546 62.300 -0.148 0.000 1.038 388 V CB 0.532 32.302 31.823 -0.087 0.000 0.981 388 V HN 0.890 nan 8.190 nan 0.000 0.478 389 T N 3.216 117.679 114.554 -0.151 0.000 2.787 389 T HA 0.639 4.934 4.350 -0.091 0.000 0.297 389 T C -0.030 174.710 174.700 0.068 0.000 1.221 389 T CA 0.198 62.246 62.100 -0.086 0.000 1.006 389 T CB 2.063 70.825 68.868 -0.177 0.000 1.328 389 T HN 0.858 nan 8.240 nan 0.000 0.509 390 T N 0.276 114.913 114.554 0.138 0.000 2.864 390 T HA 0.432 4.727 4.350 -0.091 0.000 0.276 390 T C 1.027 175.921 174.700 0.325 0.000 1.006 390 T CA -0.585 61.641 62.100 0.209 0.000 0.970 390 T CB 0.185 69.115 68.868 0.104 0.000 1.420 390 T HN 0.447 nan 8.240 nan 0.000 0.601 391 N N 0.099 118.911 118.700 0.187 0.000 2.573 391 N HA -0.051 4.634 4.740 -0.091 0.000 0.187 391 N C 1.728 177.309 175.510 0.117 0.000 1.107 391 N CA 0.285 53.395 53.050 0.100 0.000 0.918 391 N CB -0.683 37.815 38.487 0.018 0.000 0.966 391 N HN 0.434 nan 8.380 nan 0.000 0.448 392 V N -0.248 119.746 119.914 0.133 0.000 2.688 392 V HA -0.222 3.843 4.120 -0.091 0.000 0.256 392 V C 1.300 177.481 176.094 0.146 0.000 1.084 392 V CA 1.411 63.782 62.300 0.118 0.000 1.103 392 V CB -0.310 31.571 31.823 0.097 0.000 0.688 392 V HN 0.389 nan 8.190 nan 0.000 0.480 393 C N -0.278 119.162 119.300 0.234 0.000 3.104 393 C HA 0.532 4.937 4.460 -0.091 0.000 0.284 393 C C 2.524 177.746 174.990 0.386 0.000 1.326 393 C CA -0.241 58.943 59.018 0.276 0.000 1.725 393 C CB -0.908 26.962 27.740 0.217 0.000 2.156 393 C HN 0.650 nan 8.230 nan 0.000 0.638 394 A N 1.114 124.067 122.820 0.221 0.000 2.019 394 A HA -0.035 4.231 4.320 -0.091 0.000 0.219 394 A C 1.075 178.673 177.584 0.023 0.000 1.164 394 A CA 1.182 53.173 52.037 -0.077 0.000 0.644 394 A CB -0.038 18.822 19.000 -0.234 0.000 0.805 394 A HN 0.700 nan 8.150 nan 0.000 0.449 395 R N -3.042 117.475 120.500 0.027 0.000 2.621 395 R HA 0.493 4.779 4.340 -0.091 0.000 0.292 395 R C 0.957 177.280 176.300 0.039 0.000 0.969 395 R CA 0.025 56.101 56.100 -0.040 0.000 0.887 395 R CB 1.479 31.652 30.300 -0.211 0.000 1.180 395 R HN 0.452 nan 8.270 nan 0.000 0.450 396 G N 2.233 111.075 108.800 0.071 0.000 2.328 396 G HA2 -0.275 3.630 3.960 -0.091 0.000 0.256 396 G HA3 -0.275 3.630 3.960 -0.091 0.000 0.256 396 G C 0.387 175.351 174.900 0.106 0.000 1.014 396 G CA -0.064 45.091 45.100 0.091 0.000 0.620 396 G HN 0.445 nan 8.290 nan 0.000 0.530 397 I N 1.698 122.340 120.570 0.120 0.000 2.710 397 I HA 0.335 4.450 4.170 -0.091 0.000 0.286 397 I C 0.128 176.324 176.117 0.131 0.000 1.181 397 I CA 0.160 61.538 61.300 0.130 0.000 1.430 397 I CB 1.015 39.109 38.000 0.158 0.000 1.367 397 I HN 0.297 nan 8.210 nan 0.000 0.577 398 D N 5.916 126.383 120.400 0.113 0.000 2.389 398 D HA 0.426 5.011 4.640 -0.091 0.000 0.256 398 D C -1.321 175.024 176.300 0.075 0.000 1.239 398 D CA -0.194 53.863 54.000 0.095 0.000 0.925 398 D CB 0.917 41.763 40.800 0.078 0.000 1.145 398 D HN 0.132 nan 8.370 nan 0.000 0.542 399 V N 4.738 124.697 119.914 0.074 0.000 2.325 399 V HA 0.175 4.240 4.120 -0.091 0.000 0.280 399 V C 1.382 177.469 176.094 -0.012 0.000 1.016 399 V CA -0.605 61.700 62.300 0.009 0.000 0.818 399 V CB 1.380 33.185 31.823 -0.029 0.000 1.019 399 V HN 0.600 nan 8.190 nan 0.000 0.434 400 E N 2.207 122.398 120.200 -0.016 0.000 2.164 400 E HA -0.300 3.995 4.350 -0.091 0.000 0.206 400 E C 1.475 178.062 176.600 -0.022 0.000 1.032 400 E CA 1.657 58.053 56.400 -0.007 0.000 0.832 400 E CB 0.237 29.929 29.700 -0.012 0.000 0.742 400 E HN 0.626 nan 8.360 nan 0.000 0.460 401 Q N -0.220 119.539 119.800 -0.069 0.000 2.451 401 Q HA 0.015 4.300 4.340 -0.091 0.000 0.206 401 Q C 0.052 176.017 176.000 -0.059 0.000 0.947 401 Q CA 0.157 55.914 55.803 -0.077 0.000 0.937 401 Q CB 0.457 29.120 28.738 -0.124 0.000 1.025 401 Q HN 0.072 nan 8.270 nan 0.000 0.511 402 V N 2.759 122.654 119.914 -0.032 0.000 2.377 402 V HA -0.036 4.029 4.120 -0.091 0.000 0.254 402 V C 1.298 177.415 176.094 0.038 0.000 1.060 402 V CA 0.704 63.025 62.300 0.034 0.000 1.068 402 V CB -0.036 31.855 31.823 0.114 0.000 1.113 402 V HN 0.262 nan 8.190 nan 0.000 0.484 403 S N 3.119 118.832 115.700 0.022 0.000 2.535 403 S HA 0.244 4.659 4.470 -0.091 0.000 0.214 403 S C 0.225 174.844 174.600 0.030 0.000 0.980 403 S CA -0.286 57.927 58.200 0.022 0.000 0.907 403 S CB 0.450 63.654 63.200 0.007 0.000 0.790 403 S HN 0.385 nan 8.310 nan 0.000 0.510 404 V N 1.676 121.610 119.914 0.034 0.000 2.623 404 V HA 0.486 4.551 4.120 -0.091 0.000 0.304 404 V C -0.838 175.287 176.094 0.051 0.000 1.054 404 V CA -0.760 61.564 62.300 0.039 0.000 0.882 404 V CB 1.917 33.749 31.823 0.015 0.000 1.002 404 V HN 0.168 nan 8.190 nan 0.000 0.424 405 V N 5.809 125.767 119.914 0.074 0.000 2.435 405 V HA 0.537 4.602 4.120 -0.091 0.000 0.290 405 V C -0.318 175.850 176.094 0.124 0.000 1.030 405 V CA -0.456 61.905 62.300 0.102 0.000 0.881 405 V CB 1.841 33.758 31.823 0.157 0.000 0.983 405 V HN 0.618 nan 8.190 nan 0.000 0.445 406 I N 4.489 125.138 120.570 0.132 0.000 2.389 406 I HA 0.390 4.506 4.170 -0.091 0.000 0.288 406 I C -0.328 175.955 176.117 0.276 0.000 0.999 406 I CA -0.581 60.828 61.300 0.182 0.000 1.129 406 I CB 1.886 39.986 38.000 0.167 0.000 1.288 406 I HN 0.542 nan 8.210 nan 0.000 0.444 407 N N 6.121 124.992 118.700 0.284 0.000 2.663 407 N HA 0.072 4.757 4.740 -0.091 0.000 0.250 407 N C 0.757 176.446 175.510 0.298 0.000 1.129 407 N CA -0.092 53.149 53.050 0.317 0.000 0.995 407 N CB 0.567 39.209 38.487 0.258 0.000 1.324 407 N HN 0.556 nan 8.380 nan 0.000 0.512 408 F N 1.173 121.244 119.950 0.203 0.000 2.234 408 F HA -0.054 4.418 4.527 -0.092 0.000 0.299 408 F C 0.015 175.921 175.800 0.175 0.000 1.087 408 F CA 0.901 59.013 58.000 0.186 0.000 1.340 408 F CB 0.507 39.624 39.000 0.195 0.000 1.031 408 F HN 0.161 nan 8.300 nan 0.000 0.500 409 D N 0.622 121.203 120.400 0.300 0.000 2.362 409 D HA 0.323 4.908 4.640 -0.091 0.000 0.247 409 D C -0.470 175.934 176.300 0.173 0.000 1.050 409 D CA -0.343 53.762 54.000 0.174 0.000 0.839 409 D CB 2.025 42.981 40.800 0.260 0.000 1.283 409 D HN -0.031 nan 8.370 nan 0.000 0.477 410 L N 2.616 123.897 121.223 0.097 0.000 2.439 410 L HA 0.236 4.521 4.340 -0.091 0.000 0.269 410 L C -1.810 175.126 176.870 0.110 0.000 1.179 410 L CA -1.412 53.493 54.840 0.109 0.000 0.828 410 L CB 0.210 42.292 42.059 0.038 0.000 1.106 410 L HN 0.126 nan 8.230 nan 0.000 0.467 411 P HA 0.128 nan 4.420 nan 0.000 0.277 411 P C -0.609 176.745 177.300 0.090 0.000 1.354 411 P CA -0.151 63.032 63.100 0.137 0.000 0.891 411 P CB 0.700 32.481 31.700 0.135 0.000 1.058 412 V N 1.400 121.362 119.914 0.081 0.000 2.966 412 V HA 0.619 4.684 4.120 -0.091 0.000 0.317 412 V C 0.246 176.411 176.094 0.119 0.000 1.070 412 V CA -0.910 61.411 62.300 0.035 0.000 1.008 412 V CB 1.685 33.467 31.823 -0.068 0.000 1.070 412 V HN 0.422 nan 8.190 nan 0.000 0.457 413 D N 0.825 121.271 120.400 0.078 0.000 2.506 413 D HA 0.197 4.782 4.640 -0.091 0.000 0.272 413 D C 1.059 177.425 176.300 0.110 0.000 1.214 413 D CA -0.378 53.673 54.000 0.085 0.000 1.067 413 D CB 0.952 41.774 40.800 0.036 0.000 1.117 413 D HN 0.676 nan 8.370 nan 0.000 0.578 414 K N -0.651 119.793 120.400 0.073 0.000 2.034 414 K HA -0.233 4.032 4.320 -0.091 0.000 0.214 414 K C 0.939 177.575 176.600 0.059 0.000 1.051 414 K CA 2.039 58.364 56.287 0.063 0.000 0.931 414 K CB -0.207 32.307 32.500 0.024 0.000 0.715 414 K HN 0.342 nan 8.250 nan 0.000 0.446 415 D N -1.404 119.019 120.400 0.037 0.000 2.312 415 D HA 0.005 4.590 4.640 -0.091 0.000 0.211 415 D C 1.028 177.344 176.300 0.028 0.000 0.964 415 D CA 1.279 55.294 54.000 0.025 0.000 0.877 415 D CB 0.400 41.207 40.800 0.012 0.000 0.924 415 D HN 0.604 nan 8.370 nan 0.000 0.515 416 G N 0.414 109.235 108.800 0.035 0.000 2.138 416 G HA2 -0.216 3.689 3.960 -0.091 0.000 0.193 416 G HA3 -0.216 3.689 3.960 -0.091 0.000 0.193 416 G C -0.024 174.887 174.900 0.018 0.000 0.998 416 G CA -0.520 44.594 45.100 0.023 0.000 0.668 416 G HN 0.169 nan 8.290 nan 0.000 0.516 417 N N 1.308 120.011 118.700 0.005 0.000 2.524 417 N HA 0.449 5.135 4.740 -0.091 0.000 0.283 417 N C -2.785 172.702 175.510 -0.039 0.000 1.142 417 N CA -1.337 51.701 53.050 -0.020 0.000 0.984 417 N CB 1.078 39.551 38.487 -0.023 0.000 1.155 417 N HN 0.012 nan 8.380 nan 0.000 0.467 418 P HA -0.045 nan 4.420 nan 0.000 0.261 418 P C -0.360 176.894 177.300 -0.075 0.000 1.183 418 P CA 0.294 63.341 63.100 -0.088 0.000 0.761 418 P CB 0.319 31.939 31.700 -0.135 0.000 0.785 419 D N 3.616 124.003 120.400 -0.022 0.000 2.494 419 D HA 0.042 4.627 4.640 -0.091 0.000 0.217 419 D C 0.851 177.167 176.300 0.027 0.000 1.153 419 D CA -0.065 53.937 54.000 0.004 0.000 0.954 419 D CB -0.307 40.525 40.800 0.053 0.000 1.034 419 D HN 0.093 nan 8.370 nan 0.000 0.518 420 N N 2.363 121.009 118.700 -0.090 0.000 2.166 420 N HA -0.163 4.522 4.740 -0.091 0.000 0.186 420 N C 1.169 176.811 175.510 0.219 0.000 1.019 420 N CA 1.028 54.032 53.050 -0.078 0.000 0.856 420 N CB 0.274 38.285 38.487 -0.795 0.000 0.993 420 N HN 0.463 nan 8.380 nan 0.000 0.426 421 E N -0.026 120.247 120.200 0.122 0.000 2.047 421 E HA -0.037 4.258 4.350 -0.091 0.000 0.191 421 E C 2.033 178.773 176.600 0.234 0.000 0.987 421 E CA 1.194 57.707 56.400 0.187 0.000 0.799 421 E CB -0.661 29.138 29.700 0.165 0.000 0.752 421 E HN 0.261 nan 8.360 nan 0.000 0.449 422 T N 0.325 115.001 114.554 0.203 0.000 2.720 422 T HA -0.202 4.093 4.350 -0.091 0.000 0.268 422 T C 1.577 176.329 174.700 0.087 0.000 1.037 422 T CA 1.406 63.596 62.100 0.150 0.000 1.144 422 T CB -0.550 68.357 68.868 0.065 0.000 0.864 422 T HN 0.248 nan 8.240 nan 0.000 0.444 423 Y N 1.606 121.917 120.300 0.018 0.000 2.114 423 Y HA -0.160 4.336 4.550 -0.091 0.000 0.282 423 Y C 2.184 178.039 175.900 -0.075 0.000 1.165 423 Y CA 1.305 59.398 58.100 -0.012 0.000 1.148 423 Y CB -0.462 38.034 38.460 0.059 0.000 0.972 423 Y HN 0.166 nan 8.280 nan 0.000 0.504 424 L N -0.923 120.301 121.223 0.002 0.000 2.093 424 L HA -0.246 4.039 4.340 -0.091 0.000 0.208 424 L C 2.402 179.114 176.870 -0.263 0.000 1.085 424 L CA 1.539 56.234 54.840 -0.241 0.000 0.755 424 L CB -0.582 41.357 42.059 -0.201 0.000 0.904 424 L HN 0.346 nan 8.230 nan 0.000 0.435 425 H N 0.173 119.201 119.070 -0.070 0.000 2.326 425 H HA -0.104 4.397 4.556 -0.091 0.000 0.301 425 H C 2.422 177.678 175.328 -0.121 0.000 1.081 425 H CA 1.541 57.548 56.048 -0.068 0.000 1.334 425 H CB -0.103 29.630 29.762 -0.048 0.000 1.385 425 H HN 0.389 nan 8.280 nan 0.000 0.504 426 R N 0.666 121.083 120.500 -0.137 0.000 2.080 426 R HA -0.117 4.168 4.340 -0.091 0.000 0.236 426 R C 2.615 178.877 176.300 -0.062 0.000 1.137 426 R CA 1.814 57.743 56.100 -0.286 0.000 0.943 426 R CB -0.452 29.487 30.300 -0.601 0.000 0.846 426 R HN 0.394 nan 8.270 nan 0.000 0.431 427 I N -2.200 118.229 120.570 -0.236 0.000 2.756 427 I HA 0.016 4.131 4.170 -0.091 0.000 0.262 427 I C 1.787 177.859 176.117 -0.074 0.000 1.225 427 I CA 1.564 62.755 61.300 -0.181 0.000 1.472 427 I CB -0.493 37.288 38.000 -0.365 0.000 1.094 427 I HN 0.049 nan 8.210 nan 0.000 0.454 428 G N 1.482 110.250 108.800 -0.054 0.000 2.848 428 G HA2 -0.036 3.869 3.960 -0.091 0.000 0.208 428 G HA3 -0.036 3.869 3.960 -0.091 0.000 0.208 428 G C 1.501 176.445 174.900 0.073 0.000 1.152 428 G CA -0.212 44.891 45.100 0.005 0.000 0.789 428 G HN 0.326 nan 8.290 nan 0.000 0.531 429 R N 0.020 120.588 120.500 0.114 0.000 2.313 429 R HA 0.081 4.367 4.340 -0.091 0.000 0.199 429 R C 0.556 176.926 176.300 0.118 0.000 0.958 429 R CA 0.221 56.411 56.100 0.151 0.000 1.047 429 R CB -0.312 30.129 30.300 0.235 0.000 0.955 429 R HN 0.251 nan 8.270 nan 0.000 0.481 430 T N -1.377 113.227 114.554 0.084 0.000 2.930 430 T HA 0.463 4.758 4.350 -0.091 0.000 0.290 430 T C 0.104 174.830 174.700 0.044 0.000 1.052 430 T CA 0.213 62.350 62.100 0.063 0.000 1.017 430 T CB 1.529 70.431 68.868 0.056 0.000 1.137 430 T HN 0.383 nan 8.240 nan 0.000 0.511 431 G N 2.827 111.649 108.800 0.038 0.000 2.350 431 G HA2 -0.210 3.696 3.960 -0.091 0.000 0.298 431 G HA3 -0.210 3.696 3.960 -0.091 0.000 0.298 431 G C -0.093 174.828 174.900 0.035 0.000 1.037 431 G CA 0.294 45.411 45.100 0.028 0.000 1.074 431 G HN 0.776 nan 8.290 nan 0.000 0.511 432 R N -1.179 119.359 120.500 0.062 0.000 2.428 432 R HA 0.490 4.776 4.340 -0.091 0.000 0.294 432 R C 0.698 177.093 176.300 0.158 0.000 1.000 432 R CA -1.002 55.157 56.100 0.098 0.000 0.960 432 R CB 0.714 31.079 30.300 0.108 0.000 1.076 432 R HN 0.427 nan 8.270 nan 0.000 0.475 433 F N 2.141 122.086 119.950 -0.009 0.000 2.642 433 F HA -0.327 4.146 4.527 -0.091 0.000 0.200 433 F C 1.109 176.899 175.800 -0.017 0.000 1.041 433 F CA 1.814 59.799 58.000 -0.025 0.000 0.851 433 F CB -0.742 38.224 39.000 -0.057 0.000 0.727 433 F HN 1.031 nan 8.300 nan 0.000 0.848 434 G N 0.754 109.522 108.800 -0.054 0.000 2.241 434 G HA2 -0.333 3.573 3.960 -0.091 0.000 0.244 434 G HA3 -0.333 3.573 3.960 -0.091 0.000 0.244 434 G C 0.626 175.536 174.900 0.016 0.000 0.998 434 G CA 0.120 45.200 45.100 -0.034 0.000 0.621 434 G HN 0.577 nan 8.290 nan 0.000 0.519 435 K N 0.441 120.869 120.400 0.046 0.000 2.319 435 K HA 0.421 4.687 4.320 -0.091 0.000 0.265 435 K C 0.579 177.192 176.600 0.020 0.000 1.000 435 K CA -0.333 55.977 56.287 0.038 0.000 0.943 435 K CB 0.604 33.132 32.500 0.048 0.000 0.950 435 K HN 0.278 nan 8.250 nan 0.000 0.485 436 R N 0.567 121.078 120.500 0.018 0.000 2.294 436 R HA 0.329 4.614 4.340 -0.091 0.000 0.319 436 R C -0.398 175.914 176.300 0.020 0.000 0.984 436 R CA -0.196 55.911 56.100 0.013 0.000 0.861 436 R CB 1.136 31.444 30.300 0.013 0.000 1.104 436 R HN 0.786 nan 8.270 nan 0.000 0.451 437 G N 2.372 111.184 108.800 0.020 0.000 3.140 437 G HA2 0.647 4.552 3.960 -0.091 0.000 0.271 437 G HA3 0.647 4.552 3.960 -0.091 0.000 0.271 437 G C -1.920 173.004 174.900 0.040 0.000 1.370 437 G CA -0.528 44.590 45.100 0.029 0.000 1.014 437 G HN 0.437 nan 8.290 nan 0.000 0.541 438 L N -0.284 120.971 121.223 0.053 0.000 2.543 438 L HA 0.735 5.021 4.340 -0.091 0.000 0.265 438 L C -0.478 176.446 176.870 0.090 0.000 0.945 438 L CA -0.542 54.351 54.840 0.089 0.000 0.869 438 L CB 1.816 43.937 42.059 0.103 0.000 1.294 438 L HN 0.936 nan 8.230 nan 0.000 0.405 439 A N 4.460 127.343 122.820 0.106 0.000 2.311 439 A HA 0.817 5.082 4.320 -0.091 0.000 0.306 439 A C -1.396 176.292 177.584 0.174 0.000 1.189 439 A CA -0.517 51.579 52.037 0.099 0.000 0.791 439 A CB 1.353 20.363 19.000 0.017 0.000 1.172 439 A HN 0.390 nan 8.150 nan 0.000 0.481 440 V N 4.035 124.054 119.914 0.175 0.000 2.384 440 V HA 0.314 4.379 4.120 -0.091 0.000 0.287 440 V C -0.437 175.782 176.094 0.209 0.000 1.020 440 V CA -0.947 61.476 62.300 0.205 0.000 0.850 440 V CB 1.516 33.423 31.823 0.141 0.000 0.987 440 V HN 0.861 nan 8.190 nan 0.000 0.436 441 N N 5.299 124.150 118.700 0.252 0.000 2.426 441 N HA 0.429 5.114 4.740 -0.091 0.000 0.275 441 N C -0.655 174.979 175.510 0.207 0.000 1.019 441 N CA -0.529 52.669 53.050 0.246 0.000 0.941 441 N CB 1.733 40.392 38.487 0.287 0.000 1.123 441 N HN 0.460 nan 8.380 nan 0.000 0.486 442 M N 2.519 122.201 119.600 0.136 0.000 2.094 442 M HA 0.245 4.670 4.480 -0.091 0.000 0.348 442 M C -0.355 175.954 176.300 0.015 0.000 1.267 442 M CA -0.644 54.688 55.300 0.053 0.000 1.125 442 M CB 0.320 32.881 32.600 -0.066 0.000 1.527 442 M HN 0.026 nan 8.290 nan 0.000 0.447 443 V N 4.772 124.725 119.914 0.066 0.000 2.383 443 V HA 0.154 4.220 4.120 -0.091 0.000 0.275 443 V C 0.834 176.932 176.094 0.006 0.000 1.036 443 V CA -0.377 61.943 62.300 0.033 0.000 0.889 443 V CB 1.313 33.177 31.823 0.069 0.000 0.985 443 V HN 0.783 nan 8.190 nan 0.000 0.459 444 D N 2.286 122.668 120.400 -0.030 0.000 2.392 444 D HA 0.091 4.677 4.640 -0.091 0.000 0.206 444 D C 0.737 177.034 176.300 -0.005 0.000 1.046 444 D CA 0.675 54.656 54.000 -0.032 0.000 0.865 444 D CB 0.607 41.363 40.800 -0.074 0.000 0.969 444 D HN 0.595 nan 8.370 nan 0.000 0.509 445 S N -1.967 113.736 115.700 0.004 0.000 2.752 445 S HA 0.404 4.819 4.470 -0.091 0.000 0.284 445 S C 0.358 174.969 174.600 0.018 0.000 1.189 445 S CA -0.802 57.409 58.200 0.018 0.000 0.835 445 S CB 1.776 64.996 63.200 0.033 0.000 1.192 445 S HN -0.108 nan 8.310 nan 0.000 0.506 446 K N -0.341 120.077 120.400 0.030 0.000 2.116 446 K HA -0.007 4.258 4.320 -0.091 0.000 0.203 446 K C 2.104 178.717 176.600 0.021 0.000 1.052 446 K CA 1.027 57.325 56.287 0.019 0.000 0.952 446 K CB -0.469 32.046 32.500 0.025 0.000 0.729 446 K HN 0.711 nan 8.250 nan 0.000 0.446 447 H N -0.260 118.785 119.070 -0.040 0.000 2.321 447 H HA -0.055 4.446 4.556 -0.091 0.000 0.300 447 H C 1.781 177.073 175.328 -0.059 0.000 1.087 447 H CA 1.737 57.756 56.048 -0.048 0.000 1.319 447 H CB 0.289 30.023 29.762 -0.047 0.000 1.379 447 H HN 0.095 nan 8.280 nan 0.000 0.501 448 S N 0.501 116.165 115.700 -0.060 0.000 2.368 448 S HA -0.166 4.250 4.470 -0.091 0.000 0.225 448 S C 2.178 176.683 174.600 -0.160 0.000 1.030 448 S CA 1.383 59.508 58.200 -0.124 0.000 0.999 448 S CB -0.300 62.874 63.200 -0.043 0.000 0.844 448 S HN 0.350 nan 8.310 nan 0.000 0.459 449 M N 2.318 121.844 119.600 -0.124 0.000 2.149 449 M HA -0.093 4.332 4.480 -0.091 0.000 0.261 449 M C 1.287 177.474 176.300 -0.189 0.000 1.064 449 M CA 1.559 56.764 55.300 -0.158 0.000 1.102 449 M CB -0.844 31.692 32.600 -0.108 0.000 1.369 449 M HN 0.260 nan 8.290 nan 0.000 0.408 450 N N -0.289 118.299 118.700 -0.187 0.000 2.120 450 N HA -0.093 4.592 4.740 -0.091 0.000 0.188 450 N C 1.648 177.025 175.510 -0.221 0.000 1.024 450 N CA 1.808 54.743 53.050 -0.191 0.000 0.852 450 N CB -0.301 38.072 38.487 -0.191 0.000 1.003 450 N HN 0.377 nan 8.380 nan 0.000 0.424 451 I N 0.476 120.875 120.570 -0.286 0.000 2.118 451 I HA -0.282 3.833 4.170 -0.091 0.000 0.241 451 I C 2.183 178.176 176.117 -0.208 0.000 1.070 451 I CA 0.951 62.101 61.300 -0.249 0.000 1.327 451 I CB -0.288 37.562 38.000 -0.248 0.000 1.034 451 I HN 0.175 nan 8.210 nan 0.000 0.405 452 L N 1.133 122.230 121.223 -0.211 0.000 2.079 452 L HA -0.229 4.057 4.340 -0.091 0.000 0.210 452 L C 2.072 178.809 176.870 -0.221 0.000 1.081 452 L CA 1.962 56.665 54.840 -0.229 0.000 0.752 452 L CB -0.839 41.072 42.059 -0.247 0.000 0.896 452 L HN 0.230 nan 8.230 nan 0.000 0.433 453 N N -0.492 118.087 118.700 -0.200 0.000 2.188 453 N HA -0.098 4.587 4.740 -0.091 0.000 0.184 453 N C 1.823 177.262 175.510 -0.118 0.000 1.018 453 N CA 1.058 54.015 53.050 -0.154 0.000 0.858 453 N CB -0.214 38.191 38.487 -0.137 0.000 0.989 453 N HN 0.366 nan 8.380 nan 0.000 0.426 454 R N 0.338 120.762 120.500 -0.127 0.000 2.092 454 R HA 0.091 4.376 4.340 -0.091 0.000 0.231 454 R C 2.068 178.311 176.300 -0.095 0.000 1.119 454 R CA 0.652 56.690 56.100 -0.103 0.000 0.970 454 R CB -0.354 29.878 30.300 -0.114 0.000 0.864 454 R HN 0.288 nan 8.270 nan 0.000 0.440 455 I N 0.990 121.477 120.570 -0.139 0.000 2.226 455 I HA -0.291 3.824 4.170 -0.091 0.000 0.245 455 I C 2.682 178.801 176.117 0.004 0.000 1.100 455 I CA 1.323 62.546 61.300 -0.128 0.000 1.374 455 I CB -0.317 37.480 38.000 -0.339 0.000 1.057 455 I HN 0.216 nan 8.210 nan 0.000 0.413 456 Q N 0.372 120.136 119.800 -0.059 0.000 2.152 456 Q HA -0.228 4.057 4.340 -0.091 0.000 0.206 456 Q C 1.604 177.626 176.000 0.037 0.000 0.985 456 Q CA 1.406 57.207 55.803 -0.003 0.000 0.863 456 Q CB 0.173 28.881 28.738 -0.050 0.000 0.904 456 Q HN 0.407 nan 8.270 nan 0.000 0.422 457 E N -1.525 118.675 120.200 -0.000 0.000 2.474 457 E HA -0.054 4.241 4.350 -0.091 0.000 0.195 457 E C 1.179 177.755 176.600 -0.040 0.000 1.039 457 E CA 0.184 56.575 56.400 -0.016 0.000 0.881 457 E CB 0.151 29.832 29.700 -0.032 0.000 0.970 457 E HN 0.432 nan 8.360 nan 0.000 0.486 458 H N -0.050 118.928 119.070 -0.153 0.000 2.270 458 H HA -0.080 4.421 4.556 -0.092 0.000 0.299 458 H C 1.233 176.362 175.328 -0.332 0.000 1.077 458 H CA 1.857 57.724 56.048 -0.301 0.000 1.294 458 H CB -0.092 29.381 29.762 -0.481 0.000 1.371 458 H HN 0.022 nan 8.280 nan 0.000 0.491 459 F N -0.281 119.651 119.950 -0.029 0.000 2.743 459 F HA 0.102 4.573 4.527 -0.092 0.000 0.297 459 F C 1.211 176.968 175.800 -0.072 0.000 1.131 459 F CA 0.725 58.686 58.000 -0.066 0.000 1.426 459 F CB -0.236 38.784 39.000 0.033 0.000 1.116 459 F HN 0.227 nan 8.300 nan 0.000 0.583 460 N N 1.020 119.768 118.700 0.079 0.000 2.735 460 N HA -0.274 4.411 4.740 -0.091 0.000 0.248 460 N C -0.393 175.147 175.510 0.050 0.000 1.083 460 N CA 0.512 53.581 53.050 0.032 0.000 0.703 460 N CB -1.085 37.396 38.487 -0.010 0.000 1.005 460 N HN 0.324 nan 8.380 nan 0.000 0.550 461 K N 0.961 121.409 120.400 0.080 0.000 2.572 461 K HA 0.322 4.587 4.320 -0.091 0.000 0.244 461 K C -0.317 176.303 176.600 0.033 0.000 0.965 461 K CA -0.724 55.593 56.287 0.050 0.000 0.943 461 K CB 0.683 33.215 32.500 0.054 0.000 1.154 461 K HN 0.205 nan 8.250 nan 0.000 0.447 462 K N 3.749 124.159 120.400 0.016 0.000 2.469 462 K HA 0.146 4.411 4.320 -0.091 0.000 0.274 462 K C -0.614 175.999 176.600 0.023 0.000 0.983 462 K CA 0.083 56.381 56.287 0.018 0.000 0.974 462 K CB 0.446 32.955 32.500 0.015 0.000 0.913 462 K HN 0.604 nan 8.250 nan 0.000 0.493 463 I N 3.670 124.277 120.570 0.062 0.000 2.410 463 I HA 0.145 4.260 4.170 -0.091 0.000 0.286 463 I C 0.130 176.376 176.117 0.215 0.000 1.009 463 I CA -0.615 60.753 61.300 0.113 0.000 1.111 463 I CB 1.722 39.824 38.000 0.169 0.000 1.262 463 I HN 0.624 nan 8.210 nan 0.000 0.443 464 E N 5.474 125.702 120.200 0.047 0.000 2.404 464 E HA 0.130 4.425 4.350 -0.091 0.000 0.261 464 E C -0.089 176.566 176.600 0.091 0.000 1.074 464 E CA -0.227 56.212 56.400 0.064 0.000 0.917 464 E CB 1.232 30.875 29.700 -0.095 0.000 0.965 464 E HN 0.410 nan 8.360 nan 0.000 0.433 465 R N 2.228 122.670 120.500 -0.096 0.000 2.410 465 R HA 0.269 4.554 4.340 -0.091 0.000 0.288 465 R C -1.117 175.083 176.300 -0.167 0.000 1.051 465 R CA -0.607 55.191 56.100 -0.503 0.000 1.021 465 R CB 0.511 30.560 30.300 -0.418 0.000 1.032 465 R HN 0.219 nan 8.270 nan 0.000 0.481 466 L N 3.993 125.064 121.223 -0.253 0.000 2.333 466 L HA 0.331 4.616 4.340 -0.091 0.000 0.280 466 L C -0.456 176.310 176.870 -0.173 0.000 1.004 466 L CA -0.329 54.376 54.840 -0.226 0.000 0.820 466 L CB 1.572 43.428 42.059 -0.338 0.000 1.247 466 L HN 0.692 nan 8.230 nan 0.000 0.416 467 D N 0.000 120.320 120.400 -0.133 0.000 6.856 467 D HA 0.000 4.585 4.640 -0.091 0.000 0.175 467 D CA 0.000 53.947 54.000 -0.088 0.000 0.868 467 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 467 D HN 0.000 nan 8.370 nan 0.000 0.683