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 2cko_1_A DATA FIRST_RESID 88 DATA SEQUENCE RRRAYLWCKE FLPGAWRGLR EDEFHISVIR GGXSNMLFQC SLPDTTATLG DATA SEQUENCE DEPRKVLLRL YGAIXXXXXX XXXXXXXXXX XXXXXXXXXM VLESVMFAIL DATA SEQUENCE AERSLGPKLY GIFPQGRLEQ FIPSRRLDTE ELSLPDISAE IAEKMATFHG DATA SEQUENCE MKMPFNKEPK WLFGTMEKYL KEVLRIKFTE ESRIKKLHKL LSYNLPLELE DATA SEQUENCE NLRSLLESTP SPVVFCHNDC QEGNILLLEG RENSEKQKLM LIDFEYSSYN DATA SEQUENCE YRGFDIGNHF CEWMYDYSYE KYPFFRANIR KYPTKKQQLH FISSYLPAFQ DATA SEQUENCE NDFENLSTEE KSIIKEEMLL EVNRFALASH FLWGLWSIVQ AKISSIEFGY DATA SEQUENCE MDYAQARFDA YFHQKRKLGV 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 88 R HA 0.000 nan 4.340 nan 0.000 0.208 88 R C 0.000 176.296 176.300 -0.007 0.000 0.893 88 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 88 R CB 0.000 30.329 30.300 0.048 0.000 0.687 89 R N 0.852 121.306 120.500 -0.077 0.000 2.153 89 R HA 0.103 4.429 4.340 -0.022 0.000 0.218 89 R C 1.982 178.124 176.300 -0.264 0.000 1.072 89 R CA 1.012 57.049 56.100 -0.105 0.000 0.990 89 R CB -0.081 30.168 30.300 -0.084 0.000 0.889 89 R HN 0.498 nan 8.270 nan 0.000 0.452 90 R N 0.021 120.282 120.500 -0.399 0.000 2.094 90 R HA -0.162 4.165 4.340 -0.022 0.000 0.239 90 R C 2.253 177.986 176.300 -0.945 0.000 1.137 90 R CA 1.783 57.377 56.100 -0.844 0.000 0.943 90 R CB -0.504 29.254 30.300 -0.903 0.000 0.850 90 R HN 0.159 nan 8.270 nan 0.000 0.433 91 A N 0.815 123.388 122.820 -0.412 0.000 1.902 91 A HA -0.222 4.085 4.320 -0.022 0.000 0.217 91 A C 2.067 179.498 177.584 -0.256 0.000 1.181 91 A CA 1.340 53.345 52.037 -0.054 0.000 0.623 91 A CB -0.787 18.308 19.000 0.158 0.000 0.818 91 A HN 0.504 nan 8.150 nan 0.000 0.443 92 Y N 0.552 120.394 120.300 -0.764 0.000 2.165 92 Y HA -0.181 4.360 4.550 -0.014 0.000 0.286 92 Y C 1.865 177.402 175.900 -0.605 0.000 1.155 92 Y CA 1.751 59.070 58.100 -1.302 0.000 1.164 92 Y CB -0.342 37.460 38.460 -1.095 0.000 0.978 92 Y HN 0.218 nan 8.280 nan 0.000 0.513 93 L N -1.578 119.227 121.223 -0.696 0.000 2.005 93 L HA -0.223 4.104 4.340 -0.022 0.000 0.207 93 L C 2.481 179.111 176.870 -0.400 0.000 1.072 93 L CA 1.109 55.554 54.840 -0.657 0.000 0.744 93 L CB -0.800 40.917 42.059 -0.569 0.000 0.895 93 L HN 0.339 nan 8.230 nan 0.000 0.433 94 W N -0.128 120.975 121.300 -0.327 0.000 2.318 94 W HA -0.228 4.409 4.660 -0.037 0.000 0.313 94 W C 2.707 179.154 176.519 -0.121 0.000 1.221 94 W CA 0.840 58.029 57.345 -0.260 0.000 1.266 94 W CB -1.447 27.633 29.460 -0.634 0.000 1.150 94 W HN 0.287 nan 8.180 nan 0.000 0.496 95 C N -0.374 118.929 119.300 0.005 0.000 2.446 95 C HA -0.156 4.291 4.460 -0.022 0.000 0.277 95 C C 2.740 177.704 174.990 -0.043 0.000 1.275 95 C CA 1.163 60.121 59.018 -0.100 0.000 1.727 95 C CB -1.187 26.525 27.740 -0.046 0.000 2.010 95 C HN 0.337 nan 8.230 nan 0.000 0.486 96 K N 1.038 121.349 120.400 -0.148 0.000 2.002 96 K HA -0.198 4.109 4.320 -0.022 0.000 0.209 96 K C 1.892 178.448 176.600 -0.074 0.000 1.048 96 K CA 1.737 57.935 56.287 -0.149 0.000 0.930 96 K CB -0.177 31.995 32.500 -0.547 0.000 0.714 96 K HN 0.539 nan 8.250 nan 0.000 0.438 97 E N -0.832 119.314 120.200 -0.090 0.000 2.072 97 E HA -0.111 4.226 4.350 -0.022 0.000 0.190 97 E C 1.793 178.321 176.600 -0.121 0.000 0.982 97 E CA 1.136 57.472 56.400 -0.106 0.000 0.803 97 E CB 0.008 29.620 29.700 -0.147 0.000 0.755 97 E HN 0.268 nan 8.360 nan 0.000 0.453 98 F N 0.445 120.377 119.950 -0.030 0.000 2.569 98 F HA 0.137 4.673 4.527 0.016 0.000 0.295 98 F C 0.819 176.605 175.800 -0.023 0.000 1.115 98 F CA 0.307 58.311 58.000 0.007 0.000 1.450 98 F CB 0.309 39.344 39.000 0.059 0.000 1.107 98 F HN -0.154 nan 8.300 nan 0.000 0.563 99 L N 2.077 123.337 121.223 0.062 0.000 2.325 99 L HA 0.371 4.698 4.340 -0.022 0.000 0.279 99 L C -2.140 174.760 176.870 0.050 0.000 1.054 99 L CA -2.070 52.717 54.840 -0.089 0.000 0.804 99 L CB 1.068 42.779 42.059 -0.581 0.000 1.200 99 L HN -0.253 nan 8.230 nan 0.000 0.436 100 P HA 0.335 nan 4.420 nan 0.000 0.281 100 P C 0.295 177.714 177.300 0.199 0.000 1.281 100 P CA 0.183 63.359 63.100 0.127 0.000 0.811 100 P CB 1.346 33.111 31.700 0.109 0.000 1.154 101 G N 0.493 109.379 108.800 0.143 0.000 2.583 101 G HA2 -0.321 3.625 3.960 -0.022 0.000 0.292 101 G HA3 -0.321 3.625 3.960 -0.022 0.000 0.292 101 G C 1.121 176.097 174.900 0.127 0.000 1.203 101 G CA 0.911 46.087 45.100 0.127 0.000 0.987 101 G HN 0.656 nan 8.290 nan 0.000 0.554 102 A N -0.963 121.911 122.820 0.091 0.000 2.234 102 A HA 0.113 4.419 4.320 -0.022 0.000 0.216 102 A C 1.946 179.521 177.584 -0.015 0.000 1.167 102 A CA 2.091 54.131 52.037 0.005 0.000 0.698 102 A CB -0.566 18.392 19.000 -0.070 0.000 0.779 102 A HN 0.736 nan 8.150 nan 0.000 0.475 103 W N -0.792 120.527 121.300 0.031 0.000 2.640 103 W HA 0.124 4.771 4.660 -0.021 0.000 0.268 103 W C 2.436 178.961 176.519 0.011 0.000 1.263 103 W CA 0.557 57.924 57.345 0.037 0.000 1.344 103 W CB 0.085 29.564 29.460 0.032 0.000 1.093 103 W HN 0.184 nan 8.180 nan 0.000 0.603 104 R N -0.565 120.061 120.500 0.211 0.000 2.153 104 R HA 0.014 4.341 4.340 -0.022 0.000 0.218 104 R C 1.843 178.181 176.300 0.063 0.000 1.072 104 R CA 1.247 57.411 56.100 0.107 0.000 0.990 104 R CB -0.619 29.725 30.300 0.074 0.000 0.889 104 R HN 0.117 nan 8.270 nan 0.000 0.452 105 G N 0.666 109.503 108.800 0.062 0.000 3.609 105 G HA2 0.121 4.067 3.960 -0.022 0.000 0.280 105 G HA3 0.121 4.067 3.960 -0.022 0.000 0.280 105 G C -0.244 174.688 174.900 0.053 0.000 1.155 105 G CA -0.387 44.739 45.100 0.044 0.000 0.876 105 G HN 0.001 nan 8.290 nan 0.000 0.535 106 L N 1.166 122.443 121.223 0.089 0.000 2.331 106 L HA 0.472 4.799 4.340 -0.022 0.000 0.278 106 L C 0.609 177.609 176.870 0.217 0.000 1.106 106 L CA -0.586 54.326 54.840 0.120 0.000 0.824 106 L CB 0.661 42.811 42.059 0.153 0.000 1.142 106 L HN 0.088 nan 8.230 nan 0.000 0.443 107 R N 2.900 123.470 120.500 0.117 0.000 2.560 107 R HA 0.105 4.432 4.340 -0.022 0.000 0.270 107 R C 0.895 177.112 176.300 -0.138 0.000 1.074 107 R CA -0.240 55.894 56.100 0.057 0.000 1.140 107 R CB 0.671 30.958 30.300 -0.021 0.000 1.073 107 R HN 0.752 nan 8.270 nan 0.000 0.527 108 E N 1.385 121.278 120.200 -0.511 0.000 2.160 108 E HA -0.235 4.102 4.350 -0.022 0.000 0.195 108 E C 0.504 176.821 176.600 -0.471 0.000 0.991 108 E CA 2.056 57.784 56.400 -1.120 0.000 0.810 108 E CB 0.088 29.229 29.700 -0.932 0.000 0.742 108 E HN 0.712 nan 8.360 nan 0.000 0.466 109 D N -0.722 119.520 120.400 -0.264 0.000 2.349 109 D HA -0.105 4.521 4.640 -0.022 0.000 0.224 109 D C 0.719 176.925 176.300 -0.157 0.000 1.029 109 D CA 0.536 54.436 54.000 -0.167 0.000 0.879 109 D CB 0.079 40.810 40.800 -0.114 0.000 0.906 109 D HN 0.435 nan 8.370 nan 0.000 0.528 110 E N -0.616 119.484 120.200 -0.167 0.000 2.538 110 E HA 0.104 4.440 4.350 -0.022 0.000 0.207 110 E C -0.315 176.069 176.600 -0.360 0.000 1.002 110 E CA -0.701 55.574 56.400 -0.209 0.000 0.952 110 E CB 0.012 29.644 29.700 -0.113 0.000 1.031 110 E HN 0.285 nan 8.360 nan 0.000 0.476 111 F N 2.317 122.006 119.950 -0.435 0.000 2.394 111 F HA 0.351 4.868 4.527 -0.018 0.000 0.340 111 F C -0.521 175.021 175.800 -0.429 0.000 1.105 111 F CA -0.609 57.205 58.000 -0.309 0.000 1.124 111 F CB 0.630 39.608 39.000 -0.036 0.000 1.145 111 F HN -0.120 nan 8.300 nan 0.000 0.505 112 H N 6.539 125.184 119.070 -0.709 0.000 2.609 112 H HA 0.558 5.101 4.556 -0.022 0.000 0.344 112 H C -0.934 173.941 175.328 -0.756 0.000 1.040 112 H CA -0.793 54.908 56.048 -0.578 0.000 1.216 112 H CB 1.997 31.593 29.762 -0.276 0.000 1.529 112 H HN 0.732 nan 8.280 nan 0.000 0.519 113 I N 2.271 122.612 120.570 -0.382 0.000 2.534 113 I HA 0.476 4.632 4.170 -0.022 0.000 0.288 113 I C -1.154 174.983 176.117 0.034 0.000 1.077 113 I CA -0.205 60.995 61.300 -0.166 0.000 1.051 113 I CB 1.175 39.127 38.000 -0.079 0.000 1.234 113 I HN 0.534 nan 8.210 nan 0.000 0.425 114 S N 5.471 121.228 115.700 0.096 0.000 2.566 114 S HA 0.620 5.077 4.470 -0.022 0.000 0.298 114 S C -0.457 174.250 174.600 0.179 0.000 1.083 114 S CA -0.643 57.623 58.200 0.110 0.000 0.978 114 S CB 2.143 65.367 63.200 0.039 0.000 1.073 114 S HN 0.437 nan 8.310 nan 0.000 0.491 115 V N 2.305 122.286 119.914 0.112 0.000 2.953 115 V HA 0.412 4.518 4.120 -0.022 0.000 0.304 115 V C 0.598 176.645 176.094 -0.078 0.000 1.073 115 V CA -0.040 62.231 62.300 -0.048 0.000 1.064 115 V CB 0.621 32.405 31.823 -0.065 0.000 1.047 115 V HN 0.949 nan 8.190 nan 0.000 0.478 116 I N 0.151 120.609 120.570 -0.188 0.000 4.738 116 I HA 0.286 4.442 4.170 -0.022 0.000 0.315 116 I C 0.702 176.747 176.117 -0.120 0.000 1.214 116 I CA 0.164 61.410 61.300 -0.090 0.000 1.337 116 I CB 0.719 38.714 38.000 -0.009 0.000 1.433 116 I HN 0.528 nan 8.210 nan 0.000 0.472 117 R N 1.501 121.872 120.500 -0.216 0.000 2.549 117 R HA 0.420 4.747 4.340 -0.022 0.000 0.291 117 R C -0.426 175.751 176.300 -0.205 0.000 1.164 117 R CA -0.243 55.759 56.100 -0.162 0.000 0.973 117 R CB 1.525 31.759 30.300 -0.111 0.000 1.210 117 R HN 0.147 nan 8.270 nan 0.000 0.422 118 G N 1.236 109.956 108.800 -0.134 0.000 2.468 118 G HA2 0.556 4.502 3.960 -0.022 0.000 0.264 118 G HA3 0.556 4.502 3.960 -0.022 0.000 0.264 118 G C 0.186 175.068 174.900 -0.031 0.000 1.460 118 G CA 0.245 45.296 45.100 -0.082 0.000 1.060 118 G HN 0.965 nan 8.290 nan 0.000 0.543 122 N N 1.341 120.081 118.700 0.067 0.000 2.679 122 N HA 0.300 5.026 4.740 -0.022 0.000 0.240 122 N C -1.432 174.105 175.510 0.044 0.000 1.537 122 N CA 0.060 53.150 53.050 0.067 0.000 0.793 122 N CB 0.709 39.220 38.487 0.040 0.000 1.391 122 N HN 0.219 nan 8.380 nan 0.000 0.524 123 M N 0.920 120.569 119.600 0.082 0.000 2.238 123 M HA 0.213 4.679 4.480 -0.022 0.000 0.350 123 M C -0.147 176.130 176.300 -0.038 0.000 1.321 123 M CA 0.201 55.507 55.300 0.011 0.000 1.097 123 M CB 0.365 33.061 32.600 0.160 0.000 1.713 123 M HN 0.017 nan 8.290 nan 0.000 0.455 124 L N 4.525 125.547 121.223 -0.335 0.000 2.322 124 L HA 0.696 5.023 4.340 -0.022 0.000 0.281 124 L C -1.021 175.566 176.870 -0.471 0.000 1.014 124 L CA 0.037 54.760 54.840 -0.195 0.000 0.815 124 L CB 0.743 42.745 42.059 -0.095 0.000 1.247 124 L HN 0.557 nan 8.230 nan 0.000 0.421 125 F N 0.781 120.800 119.950 0.116 0.000 2.650 125 F HA 0.590 5.105 4.527 -0.020 0.000 0.320 125 F C -0.128 175.760 175.800 0.147 0.000 1.091 125 F CA -0.784 57.292 58.000 0.126 0.000 0.962 125 F CB 1.789 40.873 39.000 0.140 0.000 1.363 125 F HN 0.309 nan 8.300 nan 0.000 0.482 126 Q N 1.660 121.643 119.800 0.304 0.000 2.533 126 Q HA 0.493 4.820 4.340 -0.022 0.000 0.251 126 Q C -1.941 174.113 176.000 0.090 0.000 0.966 126 Q CA -0.353 55.532 55.803 0.136 0.000 0.714 126 Q CB 1.186 29.936 28.738 0.019 0.000 1.284 126 Q HN 0.812 nan 8.270 nan 0.000 0.478 127 C N 2.332 121.717 119.300 0.143 0.000 2.358 127 C HA 0.915 5.361 4.460 -0.022 0.000 0.342 127 C C -0.034 175.127 174.990 0.285 0.000 1.234 127 C CA -0.461 58.666 59.018 0.181 0.000 1.969 127 C CB 0.509 28.480 27.740 0.384 0.000 2.346 127 C HN 0.878 nan 8.230 nan 0.000 0.525 128 S N 1.709 117.565 115.700 0.260 0.000 2.607 128 S HA 0.720 5.176 4.470 -0.022 0.000 0.273 128 S C -1.056 173.569 174.600 0.041 0.000 1.148 128 S CA -0.853 57.490 58.200 0.238 0.000 0.833 128 S CB 0.525 63.753 63.200 0.048 0.000 1.130 128 S HN 0.589 nan 8.310 nan 0.000 0.470 129 L N 1.275 122.396 121.223 -0.168 0.000 2.466 129 L HA 0.446 4.772 4.340 -0.022 0.000 0.257 129 L C -2.301 174.566 176.870 -0.005 0.000 1.189 129 L CA -2.184 52.468 54.840 -0.314 0.000 0.813 129 L CB 0.282 42.086 42.059 -0.426 0.000 1.118 129 L HN 0.424 nan 8.230 nan 0.000 0.471 130 P HA 0.027 nan 4.420 nan 0.000 0.271 130 P C -0.218 177.084 177.300 0.004 0.000 1.216 130 P CA -0.178 63.005 63.100 0.139 0.000 0.776 130 P CB 0.507 32.250 31.700 0.071 0.000 0.881 131 D N 1.099 121.486 120.400 -0.021 0.000 2.351 131 D HA -0.097 4.529 4.640 -0.022 0.000 0.216 131 D C 1.257 177.539 176.300 -0.029 0.000 0.968 131 D CA 1.515 55.489 54.000 -0.042 0.000 0.899 131 D CB 0.077 40.842 40.800 -0.060 0.000 0.907 131 D HN 0.504 nan 8.370 nan 0.000 0.514 132 T N -2.211 112.331 114.554 -0.020 0.000 3.035 132 T HA -0.017 4.320 4.350 -0.022 0.000 0.259 132 T C 1.222 175.906 174.700 -0.026 0.000 1.078 132 T CA 0.136 62.225 62.100 -0.019 0.000 1.132 132 T CB -0.107 68.754 68.868 -0.013 0.000 0.900 132 T HN -0.186 nan 8.240 nan 0.000 0.480 133 T N 3.175 117.705 114.554 -0.040 0.000 2.888 133 T HA 0.562 4.899 4.350 -0.022 0.000 0.301 133 T C 0.241 174.910 174.700 -0.052 0.000 1.001 133 T CA -0.323 61.743 62.100 -0.057 0.000 1.147 133 T CB 0.646 69.454 68.868 -0.100 0.000 0.931 133 T HN 0.547 nan 8.240 nan 0.000 0.541 134 A N 3.443 126.241 122.820 -0.037 0.000 2.310 134 A HA 0.614 4.920 4.320 -0.022 0.000 0.299 134 A C 0.835 178.406 177.584 -0.022 0.000 1.147 134 A CA -0.904 51.119 52.037 -0.022 0.000 0.818 134 A CB 0.251 19.245 19.000 -0.009 0.000 1.096 134 A HN 0.851 nan 8.150 nan 0.000 0.495 135 T N -0.988 113.564 114.554 -0.004 0.000 2.901 135 T HA 0.417 4.754 4.350 -0.022 0.000 0.301 135 T C 1.218 175.933 174.700 0.026 0.000 1.012 135 T CA 0.041 62.151 62.100 0.015 0.000 1.135 135 T CB 0.676 69.569 68.868 0.042 0.000 0.936 135 T HN 1.409 nan 8.240 nan 0.000 0.539 136 L N 1.787 123.031 121.223 0.035 0.000 2.240 136 L HA 0.612 4.938 4.340 -0.022 0.000 0.211 136 L C 1.664 178.562 176.870 0.048 0.000 1.106 136 L CA 1.495 56.358 54.840 0.038 0.000 0.793 136 L CB -1.587 40.497 42.059 0.042 0.000 0.927 136 L HN 1.199 nan 8.230 nan 0.000 0.446 137 G N -2.537 106.300 108.800 0.062 0.000 3.349 137 G HA2 0.157 4.104 3.960 -0.022 0.000 0.155 137 G HA3 0.157 4.104 3.960 -0.022 0.000 0.155 137 G C 0.291 175.239 174.900 0.079 0.000 1.219 137 G CA 0.737 45.877 45.100 0.066 0.000 1.356 137 G HN 0.037 nan 8.290 nan 0.000 0.687 138 D N 1.622 122.078 120.400 0.093 0.000 2.123 138 D HA -0.014 4.613 4.640 -0.022 0.000 0.200 138 D C 1.080 177.456 176.300 0.127 0.000 0.976 138 D CA 0.935 55.001 54.000 0.110 0.000 0.831 138 D CB -0.125 40.749 40.800 0.123 0.000 0.974 138 D HN 0.519 nan 8.370 nan 0.000 0.469 139 E N 2.972 123.252 120.200 0.134 0.000 2.812 139 E HA -0.107 4.229 4.350 -0.022 0.000 0.276 139 E C -2.343 174.350 176.600 0.155 0.000 0.946 139 E CA -0.490 55.997 56.400 0.145 0.000 0.971 139 E CB -0.374 29.482 29.700 0.259 0.000 0.960 139 E HN 0.078 nan 8.360 nan 0.000 0.479 140 P HA 0.094 nan 4.420 nan 0.000 0.276 140 P C 0.261 177.761 177.300 0.334 0.000 1.235 140 P CA -0.193 62.986 63.100 0.133 0.000 0.772 140 P CB 0.652 32.316 31.700 -0.060 0.000 0.871 141 R N 1.779 122.423 120.500 0.240 0.000 2.120 141 R HA -0.037 4.290 4.340 -0.022 0.000 0.234 141 R C 1.061 177.540 176.300 0.298 0.000 1.123 141 R CA 1.167 57.391 56.100 0.206 0.000 0.975 141 R CB 0.024 30.379 30.300 0.092 0.000 0.866 141 R HN 0.494 nan 8.270 nan 0.000 0.446 142 K N 0.677 121.234 120.400 0.262 0.000 2.501 142 K HA 0.299 4.605 4.320 -0.022 0.000 0.252 142 K C -1.160 175.550 176.600 0.183 0.000 0.934 142 K CA -0.568 55.834 56.287 0.191 0.000 0.797 142 K CB 2.145 34.609 32.500 -0.060 0.000 1.270 142 K HN -0.087 nan 8.250 nan 0.000 0.431 143 V N 0.816 120.825 119.914 0.159 0.000 3.141 143 V HA 0.673 4.779 4.120 -0.022 0.000 0.312 143 V C -1.233 175.016 176.094 0.259 0.000 1.157 143 V CA -1.203 61.208 62.300 0.185 0.000 1.041 143 V CB 1.772 33.593 31.823 -0.005 0.000 1.071 143 V HN 0.801 nan 8.190 nan 0.000 0.441 144 L N 1.876 123.293 121.223 0.324 0.000 2.313 144 L HA 0.633 4.960 4.340 -0.022 0.000 0.283 144 L C -0.900 176.101 176.870 0.218 0.000 1.013 144 L CA -0.606 54.432 54.840 0.330 0.000 0.816 144 L CB 1.298 43.569 42.059 0.354 0.000 1.236 144 L HN 0.835 nan 8.230 nan 0.000 0.419 145 L N 5.963 127.336 121.223 0.250 0.000 2.289 145 L HA 0.542 4.868 4.340 -0.022 0.000 0.285 145 L C -0.597 176.399 176.870 0.211 0.000 1.049 145 L CA -0.546 54.419 54.840 0.209 0.000 0.804 145 L CB 1.150 43.371 42.059 0.270 0.000 1.195 145 L HN 0.777 nan 8.230 nan 0.000 0.428 146 R N 4.787 125.304 120.500 0.028 0.000 2.480 146 R HA 0.471 4.797 4.340 -0.022 0.000 0.306 146 R C -1.857 174.364 176.300 -0.132 0.000 0.958 146 R CA -0.808 55.286 56.100 -0.010 0.000 0.861 146 R CB 1.471 31.710 30.300 -0.100 0.000 1.171 146 R HN 0.446 nan 8.270 nan 0.000 0.445 147 L N 5.391 126.631 121.223 0.028 0.000 2.272 147 L HA 0.299 4.626 4.340 -0.022 0.000 0.289 147 L C 0.413 177.304 176.870 0.034 0.000 1.032 147 L CA -0.122 54.701 54.840 -0.027 0.000 0.810 147 L CB 1.140 43.300 42.059 0.168 0.000 1.205 147 L HN 0.734 nan 8.230 nan 0.000 0.422 148 Y N 2.605 122.881 120.300 -0.041 0.000 2.569 148 Y HA -0.087 4.449 4.550 -0.024 0.000 0.293 148 Y C 1.942 177.843 175.900 0.002 0.000 1.144 148 Y CA 0.043 58.116 58.100 -0.045 0.000 1.321 148 Y CB -0.052 38.362 38.460 -0.075 0.000 0.982 148 Y HN 0.884 nan 8.280 nan 0.000 0.558 149 G N 1.152 110.053 108.800 0.169 0.000 2.661 149 G HA2 -0.396 3.550 3.960 -0.022 0.000 0.327 149 G HA3 -0.396 3.550 3.960 -0.022 0.000 0.327 149 G C 0.206 175.173 174.900 0.112 0.000 1.320 149 G CA 0.061 45.239 45.100 0.131 0.000 0.997 149 G HN 0.625 nan 8.290 nan 0.000 0.543 150 A N -0.321 122.550 122.820 0.084 0.000 2.409 150 A HA 0.823 5.129 4.320 -0.022 0.000 0.267 150 A C 0.592 178.206 177.584 0.049 0.000 1.127 150 A CA 1.178 53.252 52.037 0.062 0.000 0.795 150 A CB -0.356 18.673 19.000 0.048 0.000 1.061 150 A HN 2.467 nan 8.150 nan 0.000 0.502 178 V N 0.336 120.235 119.914 -0.024 0.000 2.332 178 V HA -0.200 3.906 4.120 -0.022 0.000 0.248 178 V C 1.832 177.962 176.094 0.061 0.000 1.055 178 V CA 1.772 64.086 62.300 0.024 0.000 1.038 178 V CB -1.142 30.706 31.823 0.042 0.000 0.651 178 V HN 0.451 nan 8.190 nan 0.000 0.450 179 L N 0.544 121.790 121.223 0.038 0.000 2.027 179 L HA -0.015 4.312 4.340 -0.022 0.000 0.206 179 L C 2.651 179.544 176.870 0.038 0.000 1.074 179 L CA 2.083 56.952 54.840 0.048 0.000 0.745 179 L CB -1.216 40.766 42.059 -0.128 0.000 0.898 179 L HN 0.362 nan 8.230 nan 0.000 0.433 180 E N -1.020 119.166 120.200 -0.024 0.000 2.110 180 E HA -0.131 4.206 4.350 -0.022 0.000 0.193 180 E C 2.312 178.971 176.600 0.098 0.000 0.988 180 E CA 1.373 57.779 56.400 0.009 0.000 0.804 180 E CB -0.320 29.331 29.700 -0.082 0.000 0.745 180 E HN 0.307 nan 8.360 nan 0.000 0.458 181 S N -0.142 115.591 115.700 0.054 0.000 2.368 181 S HA -0.094 4.362 4.470 -0.022 0.000 0.224 181 S C 2.121 176.812 174.600 0.152 0.000 1.029 181 S CA 0.898 59.148 58.200 0.084 0.000 0.988 181 S CB -0.197 63.019 63.200 0.027 0.000 0.838 181 S HN 0.052 nan 8.310 nan 0.000 0.462 182 V N 2.420 122.427 119.914 0.155 0.000 2.358 182 V HA -0.192 3.914 4.120 -0.022 0.000 0.246 182 V C 2.309 178.509 176.094 0.178 0.000 1.047 182 V CA 1.990 64.383 62.300 0.154 0.000 1.035 182 V CB -0.629 31.295 31.823 0.169 0.000 0.658 182 V HN 0.528 nan 8.190 nan 0.000 0.452 183 M N -0.642 119.137 119.600 0.300 0.000 2.086 183 M HA -0.235 4.231 4.480 -0.022 0.000 0.261 183 M C 2.121 178.516 176.300 0.159 0.000 1.067 183 M CA 2.296 57.757 55.300 0.268 0.000 1.116 183 M CB -0.377 32.426 32.600 0.339 0.000 1.348 183 M HN 0.309 nan 8.290 nan 0.000 0.407 184 F N 0.836 120.843 119.950 0.095 0.000 2.134 184 F HA -0.114 4.399 4.527 -0.023 0.000 0.299 184 F C 2.287 178.103 175.800 0.028 0.000 1.097 184 F CA 1.736 59.792 58.000 0.094 0.000 1.264 184 F CB -0.452 38.607 39.000 0.099 0.000 1.001 184 F HN 0.269 nan 8.300 nan 0.000 0.479 185 A N 0.606 123.558 122.820 0.219 0.000 1.908 185 A HA -0.176 4.130 4.320 -0.022 0.000 0.218 185 A C 2.257 179.817 177.584 -0.040 0.000 1.181 185 A CA 1.984 54.075 52.037 0.090 0.000 0.627 185 A CB -1.165 17.885 19.000 0.084 0.000 0.818 185 A HN 0.495 nan 8.150 nan 0.000 0.445 186 I N -0.348 120.182 120.570 -0.066 0.000 2.179 186 I HA -0.254 3.903 4.170 -0.022 0.000 0.242 186 I C 2.366 178.362 176.117 -0.201 0.000 1.088 186 I CA 1.166 62.381 61.300 -0.142 0.000 1.357 186 I CB -0.368 37.523 38.000 -0.182 0.000 1.051 186 I HN 0.296 nan 8.210 nan 0.000 0.409 187 L N 0.501 121.570 121.223 -0.257 0.000 2.083 187 L HA -0.185 4.141 4.340 -0.022 0.000 0.209 187 L C 2.903 179.606 176.870 -0.278 0.000 1.083 187 L CA 1.196 55.842 54.840 -0.324 0.000 0.752 187 L CB -0.828 40.962 42.059 -0.448 0.000 0.899 187 L HN 0.241 nan 8.230 nan 0.000 0.433 188 A N -0.023 122.612 122.820 -0.308 0.000 1.883 188 A HA -0.217 4.090 4.320 -0.022 0.000 0.217 188 A C 2.213 179.707 177.584 -0.151 0.000 1.186 188 A CA 1.649 53.544 52.037 -0.237 0.000 0.624 188 A CB -0.396 18.480 19.000 -0.207 0.000 0.822 188 A HN 0.364 nan 8.150 nan 0.000 0.444 189 E N -0.210 119.912 120.200 -0.130 0.000 2.110 189 E HA -0.146 4.191 4.350 -0.022 0.000 0.193 189 E C 1.961 178.501 176.600 -0.100 0.000 0.988 189 E CA 0.971 57.312 56.400 -0.099 0.000 0.804 189 E CB -0.275 29.372 29.700 -0.088 0.000 0.745 189 E HN 0.624 nan 8.360 nan 0.000 0.458 190 R N 0.085 120.509 120.500 -0.126 0.000 2.310 190 R HA 0.098 4.424 4.340 -0.022 0.000 0.202 190 R C 0.382 176.622 176.300 -0.100 0.000 0.933 190 R CA 0.277 56.306 56.100 -0.119 0.000 1.054 190 R CB 0.244 30.453 30.300 -0.153 0.000 0.985 190 R HN -0.084 nan 8.270 nan 0.000 0.489 191 S N 0.014 115.656 115.700 -0.097 0.000 3.586 191 S HA -0.091 4.366 4.470 -0.022 0.000 0.309 191 S C 0.224 174.789 174.600 -0.059 0.000 1.195 191 S CA 0.355 58.514 58.200 -0.069 0.000 0.895 191 S CB -0.822 62.351 63.200 -0.044 0.000 0.983 191 S HN 0.178 nan 8.310 nan 0.000 0.563 192 L N -0.169 121.000 121.223 -0.090 0.000 2.808 192 L HA 0.525 4.852 4.340 -0.022 0.000 0.246 192 L C 1.153 178.012 176.870 -0.018 0.000 1.153 192 L CA 1.211 56.015 54.840 -0.060 0.000 0.956 192 L CB 0.214 42.197 42.059 -0.128 0.000 1.270 192 L HN 0.504 nan 8.230 nan 0.000 0.528 193 G N -1.361 107.401 108.800 -0.063 0.000 2.682 193 G HA2 0.592 4.539 3.960 -0.022 0.000 0.290 193 G HA3 0.592 4.539 3.960 -0.022 0.000 0.290 193 G C -3.038 171.801 174.900 -0.102 0.000 1.425 193 G CA -0.897 44.179 45.100 -0.040 0.000 0.807 193 G HN -0.242 nan 8.290 nan 0.000 0.482 194 P HA 0.182 nan 4.420 nan 0.000 0.268 194 P C -0.085 177.177 177.300 -0.063 0.000 1.205 194 P CA -0.097 63.012 63.100 0.015 0.000 0.771 194 P CB 0.547 32.365 31.700 0.198 0.000 0.858 195 K N 1.486 121.852 120.400 -0.057 0.000 2.494 195 K HA 0.038 4.344 4.320 -0.022 0.000 0.273 195 K C -0.036 176.497 176.600 -0.112 0.000 0.970 195 K CA -0.055 56.116 56.287 -0.194 0.000 0.963 195 K CB 0.049 32.299 32.500 -0.417 0.000 0.913 195 K HN 0.305 nan 8.250 nan 0.000 0.502 196 L N 3.386 124.544 121.223 -0.109 0.000 2.265 196 L HA 0.167 4.493 4.340 -0.022 0.000 0.289 196 L C -0.432 176.345 176.870 -0.156 0.000 1.033 196 L CA 0.160 55.027 54.840 0.044 0.000 0.814 196 L CB 0.605 42.790 42.059 0.209 0.000 1.203 196 L HN 0.552 nan 8.230 nan 0.000 0.423 197 Y N 3.426 123.780 120.300 0.090 0.000 2.524 197 Y HA 0.573 5.107 4.550 -0.027 0.000 0.270 197 Y C 1.293 177.247 175.900 0.089 0.000 1.094 197 Y CA 0.089 58.232 58.100 0.071 0.000 1.276 197 Y CB 0.645 39.125 38.460 0.034 0.000 1.130 197 Y HN 0.604 nan 8.280 nan 0.000 0.536 198 G N -0.255 108.622 108.800 0.127 0.000 2.732 198 G HA2 0.523 4.470 3.960 -0.022 0.000 0.296 198 G HA3 0.523 4.470 3.960 -0.022 0.000 0.296 198 G C -2.075 172.642 174.900 -0.305 0.000 1.448 198 G CA -0.488 44.626 45.100 0.024 0.000 0.911 198 G HN -0.040 nan 8.290 nan 0.000 0.528 199 I N 1.292 121.714 120.570 -0.248 0.000 2.569 199 I HA 0.819 4.976 4.170 -0.022 0.000 0.290 199 I C -1.215 174.746 176.117 -0.261 0.000 1.088 199 I CA -1.134 59.904 61.300 -0.435 0.000 1.047 199 I CB 1.499 39.397 38.000 -0.169 0.000 1.237 199 I HN 0.545 nan 8.210 nan 0.000 0.421 200 F N 4.652 124.388 119.950 -0.358 0.000 2.711 200 F HA 0.647 5.156 4.527 -0.029 0.000 0.313 200 F C -2.442 173.242 175.800 -0.193 0.000 1.141 200 F CA -1.977 55.873 58.000 -0.251 0.000 0.941 200 F CB -0.065 38.671 39.000 -0.439 0.000 1.349 200 F HN 0.108 nan 8.300 nan 0.000 0.464 201 P HA -0.074 nan 4.420 nan 0.000 0.222 201 P C 0.537 177.895 177.300 0.096 0.000 1.147 201 P CA 1.462 64.641 63.100 0.132 0.000 0.790 201 P CB 0.139 31.935 31.700 0.160 0.000 0.780 202 Q N -1.423 118.384 119.800 0.012 0.000 2.319 202 Q HA 0.399 4.726 4.340 -0.022 0.000 0.202 202 Q C 1.021 176.618 176.000 -0.671 0.000 0.896 202 Q CA 0.419 56.159 55.803 -0.105 0.000 0.942 202 Q CB 0.538 29.341 28.738 0.108 0.000 1.083 202 Q HN 0.200 nan 8.270 nan 0.000 0.510 203 G N 0.295 108.237 108.800 -1.429 0.000 2.398 203 G HA2 0.269 4.215 3.960 -0.022 0.000 0.251 203 G HA3 0.269 4.215 3.960 -0.022 0.000 0.251 203 G C -1.638 171.983 174.900 -2.132 0.000 1.277 203 G CA -0.625 43.235 45.100 -2.068 0.000 0.927 203 G HN 0.176 nan 8.290 nan 0.000 0.477 204 R N -1.095 118.484 120.500 -1.535 0.000 2.629 204 R HA 0.700 5.026 4.340 -0.022 0.000 0.266 204 R C -1.702 174.240 176.300 -0.596 0.000 1.051 204 R CA -0.996 54.401 56.100 -1.172 0.000 0.895 204 R CB 1.060 30.933 30.300 -0.712 0.000 1.246 204 R HN 0.520 nan 8.270 nan 0.000 0.459 205 L N 2.139 123.156 121.223 -0.342 0.000 2.289 205 L HA 0.490 4.817 4.340 -0.022 0.000 0.285 205 L C -0.176 176.722 176.870 0.046 0.000 1.049 205 L CA -0.386 54.422 54.840 -0.054 0.000 0.804 205 L CB 1.565 43.643 42.059 0.032 0.000 1.195 205 L HN 0.688 nan 8.230 nan 0.000 0.428 206 E N 1.722 122.005 120.200 0.137 0.000 2.378 206 E HA 0.318 4.655 4.350 -0.022 0.000 0.265 206 E C -1.222 175.613 176.600 0.391 0.000 0.932 206 E CA -1.024 55.523 56.400 0.246 0.000 0.795 206 E CB 1.754 31.584 29.700 0.218 0.000 1.296 206 E HN 0.448 nan 8.360 nan 0.000 0.438 207 Q N 1.177 121.207 119.800 0.384 0.000 2.361 207 Q HA 0.050 4.377 4.340 -0.022 0.000 0.276 207 Q C -1.291 174.914 176.000 0.341 0.000 1.022 207 Q CA 0.026 56.092 55.803 0.437 0.000 0.898 207 Q CB 0.417 29.333 28.738 0.296 0.000 1.246 207 Q HN 0.479 nan 8.270 nan 0.000 0.410 208 F N 5.131 125.208 119.950 0.212 0.000 2.391 208 F HA 0.396 4.908 4.527 -0.024 0.000 0.359 208 F C -0.934 174.945 175.800 0.132 0.000 1.122 208 F CA -0.708 57.386 58.000 0.155 0.000 1.120 208 F CB 0.562 39.648 39.000 0.144 0.000 1.142 208 F HN 0.453 nan 8.300 nan 0.000 0.483 209 I N 8.768 129.112 120.570 -0.376 0.000 2.306 209 I HA 0.289 4.445 4.170 -0.022 0.000 0.288 209 I C -2.184 173.725 176.117 -0.345 0.000 1.036 209 I CA -2.059 59.117 61.300 -0.206 0.000 1.221 209 I CB 0.853 38.794 38.000 -0.098 0.000 1.385 209 I HN 0.457 nan 8.210 nan 0.000 0.472 210 P HA 0.071 nan 4.420 nan 0.000 0.260 210 P C -0.589 176.697 177.300 -0.024 0.000 1.207 210 P CA 0.346 63.462 63.100 0.026 0.000 0.780 210 P CB 0.351 32.142 31.700 0.151 0.000 0.789 211 S N 2.633 118.303 115.700 -0.050 0.000 2.683 211 S HA 0.773 5.229 4.470 -0.022 0.000 0.269 211 S C -1.065 173.517 174.600 -0.030 0.000 1.165 211 S CA -1.208 56.968 58.200 -0.041 0.000 0.840 211 S CB 1.906 65.064 63.200 -0.071 0.000 1.169 211 S HN 0.557 nan 8.310 nan 0.000 0.490 212 R N -0.300 120.187 120.500 -0.023 0.000 2.799 212 R HA 0.741 5.068 4.340 -0.022 0.000 0.270 212 R C -1.103 175.184 176.300 -0.022 0.000 1.010 212 R CA -1.143 54.947 56.100 -0.018 0.000 0.916 212 R CB 1.212 31.510 30.300 -0.003 0.000 1.228 212 R HN 0.645 nan 8.270 nan 0.000 0.469 213 R N 0.874 121.363 120.500 -0.019 0.000 2.615 213 R HA 0.288 4.615 4.340 -0.022 0.000 0.270 213 R C -0.063 176.229 176.300 -0.014 0.000 1.081 213 R CA -0.512 55.578 56.100 -0.018 0.000 1.154 213 R CB 0.502 30.794 30.300 -0.013 0.000 1.063 213 R HN 0.388 nan 8.270 nan 0.000 0.519 214 L N 1.611 122.824 121.223 -0.016 0.000 2.452 214 L HA 0.082 4.409 4.340 -0.022 0.000 0.267 214 L C 0.201 177.058 176.870 -0.021 0.000 1.188 214 L CA -0.014 54.812 54.840 -0.023 0.000 0.821 214 L CB 0.402 42.444 42.059 -0.029 0.000 1.102 214 L HN 0.459 nan 8.230 nan 0.000 0.470 215 D N 0.292 120.672 120.400 -0.035 0.000 2.253 215 D HA 0.121 4.747 4.640 -0.022 0.000 0.249 215 D C 1.054 177.307 176.300 -0.078 0.000 1.049 215 D CA -0.312 53.665 54.000 -0.038 0.000 0.929 215 D CB 1.653 42.430 40.800 -0.038 0.000 1.176 215 D HN 0.529 nan 8.370 nan 0.000 0.437 216 T N 0.916 115.421 114.554 -0.082 0.000 2.685 216 T HA -0.208 4.128 4.350 -0.022 0.000 0.268 216 T C 1.596 176.167 174.700 -0.215 0.000 1.034 216 T CA 1.416 63.433 62.100 -0.138 0.000 1.149 216 T CB -0.054 68.740 68.868 -0.123 0.000 0.860 216 T HN 0.556 nan 8.240 nan 0.000 0.449 217 E N 1.709 121.806 120.200 -0.173 0.000 2.204 217 E HA -0.180 4.156 4.350 -0.022 0.000 0.195 217 E C 1.681 178.135 176.600 -0.244 0.000 0.990 217 E CA 1.063 57.343 56.400 -0.199 0.000 0.821 217 E CB -0.410 29.213 29.700 -0.128 0.000 0.750 217 E HN 0.597 nan 8.360 nan 0.000 0.477 218 E N 0.843 120.922 120.200 -0.200 0.000 2.347 218 E HA -0.015 4.322 4.350 -0.022 0.000 0.196 218 E C 2.151 178.598 176.600 -0.256 0.000 1.008 218 E CA 0.235 56.527 56.400 -0.179 0.000 0.852 218 E CB -0.110 29.525 29.700 -0.109 0.000 0.783 218 E HN 0.298 nan 8.360 nan 0.000 0.505 219 L N 0.741 121.720 121.223 -0.407 0.000 2.191 219 L HA -0.143 4.183 4.340 -0.022 0.000 0.212 219 L C 2.381 178.762 176.870 -0.816 0.000 1.103 219 L CA 1.186 55.688 54.840 -0.564 0.000 0.769 219 L CB -0.402 41.153 42.059 -0.839 0.000 0.908 219 L HN 0.190 nan 8.230 nan 0.000 0.438 220 S N -1.129 114.021 115.700 -0.917 0.000 2.548 220 S HA 0.143 4.600 4.470 -0.022 0.000 0.215 220 S C 0.771 175.223 174.600 -0.247 0.000 0.976 220 S CA -0.393 57.307 58.200 -0.834 0.000 0.908 220 S CB -0.326 62.459 63.200 -0.691 0.000 0.781 220 S HN 0.197 nan 8.310 nan 0.000 0.519 221 L N 2.465 123.573 121.223 -0.190 0.000 2.513 221 L HA 0.185 4.511 4.340 -0.022 0.000 0.272 221 L C -1.387 175.479 176.870 -0.007 0.000 1.187 221 L CA -1.571 53.219 54.840 -0.084 0.000 0.895 221 L CB 0.364 42.380 42.059 -0.072 0.000 1.147 221 L HN 0.047 nan 8.230 nan 0.000 0.483 222 P HA -0.193 nan 4.420 nan 0.000 0.215 222 P C 0.782 178.212 177.300 0.215 0.000 1.163 222 P CA 1.254 64.362 63.100 0.014 0.000 0.894 222 P CB 0.205 31.811 31.700 -0.157 0.000 0.791 223 D N -1.245 119.220 120.400 0.108 0.000 2.178 223 D HA -0.112 4.514 4.640 -0.022 0.000 0.201 223 D C 1.965 178.308 176.300 0.073 0.000 0.980 223 D CA 0.868 54.923 54.000 0.092 0.000 0.842 223 D CB -0.559 40.269 40.800 0.046 0.000 0.948 223 D HN 0.120 nan 8.370 nan 0.000 0.472 224 I N 0.273 120.878 120.570 0.058 0.000 2.163 224 I HA -0.187 3.969 4.170 -0.022 0.000 0.240 224 I C 2.474 178.648 176.117 0.095 0.000 1.081 224 I CA 0.769 62.095 61.300 0.044 0.000 1.353 224 I CB -1.081 36.920 38.000 0.003 0.000 1.054 224 I HN -0.031 nan 8.210 nan 0.000 0.407 225 S N 0.763 116.567 115.700 0.173 0.000 2.359 225 S HA -0.213 4.244 4.470 -0.022 0.000 0.223 225 S C 2.271 176.977 174.600 0.176 0.000 1.039 225 S CA 1.797 60.203 58.200 0.342 0.000 1.042 225 S CB -0.289 63.226 63.200 0.525 0.000 0.915 225 S HN 0.491 nan 8.310 nan 0.000 0.439 226 A N 0.887 123.774 122.820 0.112 0.000 1.903 226 A HA -0.242 4.064 4.320 -0.022 0.000 0.219 226 A C 2.082 179.590 177.584 -0.126 0.000 1.191 226 A CA 2.220 54.201 52.037 -0.093 0.000 0.638 226 A CB -1.018 17.955 19.000 -0.046 0.000 0.823 226 A HN 0.776 nan 8.150 nan 0.000 0.451 227 E N -0.565 119.605 120.200 -0.051 0.000 2.106 227 E HA -0.132 4.204 4.350 -0.022 0.000 0.192 227 E C 1.887 178.434 176.600 -0.087 0.000 0.984 227 E CA 1.042 57.405 56.400 -0.061 0.000 0.806 227 E CB -0.197 29.488 29.700 -0.024 0.000 0.750 227 E HN 0.689 nan 8.360 nan 0.000 0.458 228 I N 0.923 121.453 120.570 -0.068 0.000 2.226 228 I HA -0.259 3.897 4.170 -0.022 0.000 0.245 228 I C 2.573 178.583 176.117 -0.177 0.000 1.100 228 I CA 0.984 62.235 61.300 -0.083 0.000 1.374 228 I CB -0.340 37.653 38.000 -0.011 0.000 1.057 228 I HN 0.171 nan 8.210 nan 0.000 0.413 229 A N 0.612 123.177 122.820 -0.424 0.000 1.873 229 A HA -0.280 4.027 4.320 -0.022 0.000 0.218 229 A C 2.216 179.617 177.584 -0.305 0.000 1.193 229 A CA 2.104 53.678 52.037 -0.771 0.000 0.629 229 A CB -0.728 17.450 19.000 -1.370 0.000 0.826 229 A HN 0.462 nan 8.150 nan 0.000 0.447 230 E N -0.799 119.250 120.200 -0.250 0.000 2.077 230 E HA -0.205 4.132 4.350 -0.022 0.000 0.193 230 E C 2.135 178.659 176.600 -0.126 0.000 0.989 230 E CA 1.388 57.683 56.400 -0.175 0.000 0.800 230 E CB -0.115 29.506 29.700 -0.131 0.000 0.746 230 E HN 0.365 nan 8.360 nan 0.000 0.452 231 K N 0.644 120.985 120.400 -0.098 0.000 2.063 231 K HA -0.117 4.190 4.320 -0.022 0.000 0.208 231 K C 1.945 178.519 176.600 -0.043 0.000 1.048 231 K CA 1.208 57.467 56.287 -0.046 0.000 0.928 231 K CB -0.205 32.272 32.500 -0.038 0.000 0.713 231 K HN 0.129 nan 8.250 nan 0.000 0.442 232 M N -0.682 118.844 119.600 -0.123 0.000 2.132 232 M HA -0.114 4.352 4.480 -0.022 0.000 0.263 232 M C 1.898 178.013 176.300 -0.308 0.000 1.065 232 M CA 1.760 56.922 55.300 -0.230 0.000 1.122 232 M CB -0.092 32.371 32.600 -0.228 0.000 1.365 232 M HN 0.137 nan 8.290 nan 0.000 0.411 233 A N 0.039 122.724 122.820 -0.224 0.000 1.917 233 A HA -0.182 4.125 4.320 -0.022 0.000 0.219 233 A C 2.060 179.631 177.584 -0.021 0.000 1.182 233 A CA 2.452 54.286 52.037 -0.338 0.000 0.633 233 A CB -1.383 17.255 19.000 -0.603 0.000 0.819 233 A HN 0.604 nan 8.150 nan 0.000 0.448 234 T N -1.057 113.491 114.554 -0.010 0.000 2.708 234 T HA -0.135 4.202 4.350 -0.022 0.000 0.266 234 T C 1.620 176.398 174.700 0.130 0.000 1.037 234 T CA 1.484 63.615 62.100 0.052 0.000 1.146 234 T CB -0.446 68.436 68.868 0.022 0.000 0.865 234 T HN 0.418 nan 8.240 nan 0.000 0.435 235 F N 1.420 121.369 119.950 -0.001 0.000 2.091 235 F HA -0.221 4.292 4.527 -0.022 0.000 0.299 235 F C 2.408 178.336 175.800 0.214 0.000 1.103 235 F CA 1.696 59.744 58.000 0.080 0.000 1.228 235 F CB -0.378 38.663 39.000 0.069 0.000 0.984 235 F HN 0.386 nan 8.300 nan 0.000 0.477 236 H N -1.957 117.314 119.070 0.336 0.000 2.456 236 H HA -0.066 4.476 4.556 -0.023 0.000 0.296 236 H C 2.247 177.760 175.328 0.309 0.000 1.079 236 H CA 0.410 56.616 56.048 0.263 0.000 1.322 236 H CB -0.400 29.409 29.762 0.080 0.000 1.388 236 H HN 0.389 nan 8.280 nan 0.000 0.538 237 G N -0.090 108.942 108.800 0.387 0.000 2.985 237 G HA2 0.061 4.007 3.960 -0.022 0.000 0.209 237 G HA3 0.061 4.007 3.960 -0.022 0.000 0.209 237 G C 0.451 175.409 174.900 0.097 0.000 1.165 237 G CA -0.262 44.989 45.100 0.252 0.000 0.776 237 G HN 0.126 nan 8.290 nan 0.000 0.541 238 M N 0.776 120.392 119.600 0.026 0.000 2.242 238 M HA 0.282 4.748 4.480 -0.022 0.000 0.344 238 M C -0.219 176.015 176.300 -0.111 0.000 1.140 238 M CA 0.269 55.495 55.300 -0.122 0.000 1.160 238 M CB 1.196 33.605 32.600 -0.317 0.000 1.491 238 M HN -0.121 nan 8.290 nan 0.000 0.459 239 K N 2.812 123.129 120.400 -0.139 0.000 2.183 239 K HA 0.600 4.907 4.320 -0.022 0.000 0.274 239 K C -0.917 175.532 176.600 -0.251 0.000 1.009 239 K CA -0.447 55.779 56.287 -0.102 0.000 0.888 239 K CB 1.196 33.643 32.500 -0.089 0.000 1.078 239 K HN 0.494 nan 8.250 nan 0.000 0.459 240 M N 3.145 122.608 119.600 -0.227 0.000 2.518 240 M HA 0.278 4.745 4.480 -0.022 0.000 0.300 240 M C -2.299 173.745 176.300 -0.427 0.000 1.175 240 M CA -2.560 52.457 55.300 -0.473 0.000 0.890 240 M CB 1.654 33.825 32.600 -0.714 0.000 1.710 240 M HN 0.330 nan 8.290 nan 0.000 0.453 241 P HA 0.233 nan 4.420 nan 0.000 0.246 241 P C -1.037 175.972 177.300 -0.486 0.000 1.686 241 P CA 0.320 63.087 63.100 -0.554 0.000 0.867 241 P CB -0.561 30.830 31.700 -0.515 0.000 1.733 242 F N -0.557 119.436 119.950 0.070 0.000 2.575 242 F HA 0.345 4.857 4.527 -0.024 0.000 0.330 242 F C 1.064 176.901 175.800 0.063 0.000 1.056 242 F CA -2.081 55.993 58.000 0.122 0.000 0.964 242 F CB 0.139 39.291 39.000 0.254 0.000 1.258 242 F HN -0.178 nan 8.300 nan 0.000 0.484 243 N N 1.798 120.668 118.700 0.284 0.000 2.411 243 N HA -0.068 4.659 4.740 -0.022 0.000 0.265 243 N C 0.538 176.050 175.510 0.002 0.000 1.266 243 N CA 0.352 53.464 53.050 0.103 0.000 0.889 243 N CB 0.620 39.171 38.487 0.107 0.000 1.069 243 N HN 0.493 nan 8.380 nan 0.000 0.476 244 K N 1.664 121.947 120.400 -0.196 0.000 2.426 244 K HA 0.057 4.364 4.320 -0.022 0.000 0.193 244 K C -0.034 176.473 176.600 -0.155 0.000 1.028 244 K CA 0.166 56.212 56.287 -0.402 0.000 1.047 244 K CB 0.437 32.648 32.500 -0.482 0.000 0.821 244 K HN 0.515 nan 8.250 nan 0.000 0.513 245 E N 2.969 123.134 120.200 -0.060 0.000 2.324 245 E HA 0.048 4.385 4.350 -0.022 0.000 0.271 245 E C -2.132 174.465 176.600 -0.005 0.000 1.028 245 E CA -1.973 54.413 56.400 -0.023 0.000 0.890 245 E CB 0.990 30.691 29.700 0.001 0.000 1.004 245 E HN 0.015 nan 8.360 nan 0.000 0.431 246 P HA 0.051 nan 4.420 nan 0.000 0.226 246 P C -0.027 177.281 177.300 0.014 0.000 1.783 246 P CA 0.072 63.089 63.100 -0.139 0.000 0.980 246 P CB -0.423 30.934 31.700 -0.571 0.000 1.967 247 K N -1.510 118.938 120.400 0.080 0.000 2.400 247 K HA -0.033 4.273 4.320 -0.022 0.000 0.194 247 K C 1.613 178.285 176.600 0.121 0.000 1.033 247 K CA -0.151 56.198 56.287 0.103 0.000 1.021 247 K CB -0.371 32.169 32.500 0.067 0.000 0.808 247 K HN 0.180 nan 8.250 nan 0.000 0.505 248 W N 2.152 123.422 121.300 -0.049 0.000 2.354 248 W HA -0.193 4.453 4.660 -0.023 0.000 0.315 248 W C 1.742 178.175 176.519 -0.143 0.000 1.206 248 W CA 1.192 58.474 57.345 -0.105 0.000 1.290 248 W CB -0.315 29.058 29.460 -0.146 0.000 1.152 248 W HN 0.089 nan 8.180 nan 0.000 0.489 249 L N -0.058 121.206 121.223 0.068 0.000 1.955 249 L HA -0.165 4.162 4.340 -0.022 0.000 0.213 249 L C 2.339 178.974 176.870 -0.392 0.000 1.072 249 L CA 2.206 56.917 54.840 -0.214 0.000 0.755 249 L CB -1.432 40.715 42.059 0.147 0.000 0.888 249 L HN 0.033 nan 8.230 nan 0.000 0.432 250 F N -0.420 119.455 119.950 -0.126 0.000 2.367 250 F HA 0.062 4.575 4.527 -0.023 0.000 0.298 250 F C 2.324 178.007 175.800 -0.195 0.000 1.094 250 F CA 0.943 58.862 58.000 -0.135 0.000 1.409 250 F CB -0.896 38.074 39.000 -0.050 0.000 1.064 250 F HN 0.213 nan 8.300 nan 0.000 0.528 251 G N -0.549 108.205 108.800 -0.076 0.000 2.402 251 G HA2 -0.205 3.742 3.960 -0.022 0.000 0.216 251 G HA3 -0.205 3.742 3.960 -0.022 0.000 0.216 251 G C 1.706 176.396 174.900 -0.349 0.000 1.162 251 G CA 1.453 46.460 45.100 -0.156 0.000 0.777 251 G HN 0.263 nan 8.290 nan 0.000 0.539 252 T N 1.356 115.537 114.554 -0.621 0.000 2.708 252 T HA -0.084 4.252 4.350 -0.022 0.000 0.266 252 T C 2.523 176.748 174.700 -0.791 0.000 1.037 252 T CA 1.364 62.912 62.100 -0.921 0.000 1.146 252 T CB -0.227 67.793 68.868 -1.414 0.000 0.865 252 T HN 0.157 nan 8.240 nan 0.000 0.435 253 M N 0.861 120.130 119.600 -0.551 0.000 2.117 253 M HA -0.119 4.348 4.480 -0.022 0.000 0.262 253 M C 2.395 178.623 176.300 -0.119 0.000 1.065 253 M CA 1.658 56.794 55.300 -0.273 0.000 1.114 253 M CB -0.469 31.979 32.600 -0.253 0.000 1.361 253 M HN 0.309 nan 8.290 nan 0.000 0.408 254 E N 0.119 120.253 120.200 -0.110 0.000 2.110 254 E HA -0.224 4.112 4.350 -0.022 0.000 0.193 254 E C 1.974 178.538 176.600 -0.060 0.000 0.988 254 E CA 1.136 57.517 56.400 -0.032 0.000 0.804 254 E CB -0.132 29.565 29.700 -0.004 0.000 0.745 254 E HN 0.403 nan 8.360 nan 0.000 0.458 255 K N 0.201 120.502 120.400 -0.165 0.000 2.026 255 K HA -0.176 4.131 4.320 -0.022 0.000 0.208 255 K C 1.862 178.437 176.600 -0.042 0.000 1.048 255 K CA 1.327 57.519 56.287 -0.158 0.000 0.929 255 K CB -0.071 32.245 32.500 -0.307 0.000 0.713 255 K HN 0.081 nan 8.250 nan 0.000 0.439 256 Y N 1.172 121.445 120.300 -0.045 0.000 2.242 256 Y HA -0.151 4.385 4.550 -0.023 0.000 0.291 256 Y C 2.163 178.061 175.900 -0.004 0.000 1.137 256 Y CA 0.455 58.543 58.100 -0.020 0.000 1.181 256 Y CB -0.695 37.763 38.460 -0.004 0.000 0.989 256 Y HN 0.092 nan 8.280 nan 0.000 0.527 257 L N 0.447 121.760 121.223 0.151 0.000 2.012 257 L HA -0.303 4.024 4.340 -0.022 0.000 0.210 257 L C 2.513 179.424 176.870 0.068 0.000 1.073 257 L CA 2.029 56.936 54.840 0.111 0.000 0.748 257 L CB -0.424 41.709 42.059 0.124 0.000 0.891 257 L HN 0.243 nan 8.230 nan 0.000 0.431 258 K N 0.094 120.525 120.400 0.050 0.000 2.044 258 K HA -0.260 4.046 4.320 -0.022 0.000 0.210 258 K C 1.797 178.410 176.600 0.022 0.000 1.049 258 K CA 2.145 58.449 56.287 0.028 0.000 0.927 258 K CB -0.112 32.397 32.500 0.014 0.000 0.713 258 K HN 0.437 nan 8.250 nan 0.000 0.443 259 E N 0.045 120.267 120.200 0.036 0.000 2.051 259 E HA -0.174 4.162 4.350 -0.022 0.000 0.192 259 E C 2.038 178.630 176.600 -0.013 0.000 0.991 259 E CA 1.495 57.903 56.400 0.014 0.000 0.799 259 E CB -0.054 29.669 29.700 0.037 0.000 0.748 259 E HN 0.118 nan 8.360 nan 0.000 0.449 260 V N 1.571 121.493 119.914 0.013 0.000 2.469 260 V HA -0.244 3.862 4.120 -0.022 0.000 0.251 260 V C 2.188 178.271 176.094 -0.017 0.000 1.064 260 V CA 1.444 63.742 62.300 -0.003 0.000 1.066 260 V CB -0.382 31.459 31.823 0.029 0.000 0.667 260 V HN 0.284 nan 8.190 nan 0.000 0.461 261 L N 0.072 121.291 121.223 -0.006 0.000 2.478 261 L HA -0.023 4.303 4.340 -0.022 0.000 0.223 261 L C 2.413 179.269 176.870 -0.024 0.000 1.140 261 L CA 1.071 55.906 54.840 -0.009 0.000 0.842 261 L CB -0.303 41.759 42.059 0.004 0.000 0.953 261 L HN 0.455 nan 8.230 nan 0.000 0.452 262 R N 0.833 121.310 120.500 -0.038 0.000 2.446 262 R HA 0.199 4.525 4.340 -0.022 0.000 0.254 262 R C 0.800 177.046 176.300 -0.091 0.000 0.918 262 R CA -0.281 55.789 56.100 -0.050 0.000 1.069 262 R CB -0.125 30.152 30.300 -0.038 0.000 1.194 262 R HN 0.232 nan 8.270 nan 0.000 0.534 263 I N 0.272 120.760 120.570 -0.137 0.000 2.638 263 I HA 0.345 4.501 4.170 -0.022 0.000 0.286 263 I C -0.978 174.965 176.117 -0.290 0.000 1.088 263 I CA -0.564 60.586 61.300 -0.249 0.000 1.397 263 I CB 0.872 38.649 38.000 -0.372 0.000 1.414 263 I HN -0.078 nan 8.210 nan 0.000 0.566 264 K N 5.225 125.433 120.400 -0.320 0.000 2.463 264 K HA 0.528 4.834 4.320 -0.022 0.000 0.255 264 K C -1.325 175.108 176.600 -0.279 0.000 0.942 264 K CA -0.380 55.775 56.287 -0.221 0.000 0.814 264 K CB 1.952 34.397 32.500 -0.093 0.000 1.122 264 K HN 0.349 nan 8.250 nan 0.000 0.425 265 F N 0.554 120.511 119.950 0.012 0.000 2.371 265 F HA 0.149 4.663 4.527 -0.023 0.000 0.329 265 F C 1.978 177.785 175.800 0.013 0.000 1.107 265 F CA -0.331 57.678 58.000 0.015 0.000 1.137 265 F CB 1.454 40.468 39.000 0.023 0.000 1.214 265 F HN 0.666 nan 8.300 nan 0.000 0.536 266 T N -2.592 112.101 114.554 0.231 0.000 3.039 266 T HA 0.200 4.536 4.350 -0.022 0.000 0.250 266 T C 0.622 175.386 174.700 0.107 0.000 1.052 266 T CA 0.592 62.767 62.100 0.126 0.000 1.125 266 T CB -0.616 68.303 68.868 0.085 0.000 0.908 266 T HN 0.555 nan 8.240 nan 0.000 0.473 267 E N 1.653 121.923 120.200 0.116 0.000 2.313 267 E HA 0.404 4.741 4.350 -0.022 0.000 0.276 267 E C 0.813 177.430 176.600 0.029 0.000 1.031 267 E CA 0.012 56.441 56.400 0.049 0.000 0.857 267 E CB 0.674 30.384 29.700 0.016 0.000 1.040 267 E HN 0.677 nan 8.360 nan 0.000 0.408 268 E N 1.297 121.502 120.200 0.010 0.000 2.107 268 E HA -0.182 4.154 4.350 -0.022 0.000 0.191 268 E C 1.976 178.565 176.600 -0.018 0.000 0.982 268 E CA 2.117 58.518 56.400 0.002 0.000 0.809 268 E CB -0.132 29.565 29.700 -0.005 0.000 0.756 268 E HN 0.565 nan 8.360 nan 0.000 0.459 269 S N 0.469 116.148 115.700 -0.036 0.000 2.359 269 S HA -0.239 4.218 4.470 -0.022 0.000 0.224 269 S C 2.150 176.700 174.600 -0.083 0.000 1.035 269 S CA 1.203 59.374 58.200 -0.049 0.000 1.018 269 S CB -0.509 62.660 63.200 -0.052 0.000 0.876 269 S HN 0.285 nan 8.310 nan 0.000 0.448 270 R N 0.890 121.290 120.500 -0.165 0.000 2.066 270 R HA 0.145 4.472 4.340 -0.022 0.000 0.232 270 R C 2.472 178.655 176.300 -0.195 0.000 1.131 270 R CA 1.618 57.482 56.100 -0.394 0.000 0.955 270 R CB -0.684 29.092 30.300 -0.873 0.000 0.851 270 R HN 0.451 nan 8.270 nan 0.000 0.432 271 I N 1.175 121.754 120.570 0.015 0.000 2.151 271 I HA -0.358 3.799 4.170 -0.022 0.000 0.243 271 I C 2.217 178.392 176.117 0.096 0.000 1.080 271 I CA 1.612 62.998 61.300 0.144 0.000 1.339 271 I CB -0.291 37.775 38.000 0.109 0.000 1.039 271 I HN 0.181 nan 8.210 nan 0.000 0.409 272 K N 0.706 121.125 120.400 0.031 0.000 2.103 272 K HA -0.138 4.169 4.320 -0.022 0.000 0.204 272 K C 2.159 178.791 176.600 0.055 0.000 1.052 272 K CA 1.116 57.420 56.287 0.029 0.000 0.945 272 K CB -0.073 32.421 32.500 -0.010 0.000 0.722 272 K HN 0.254 nan 8.250 nan 0.000 0.443 273 K N 0.859 121.271 120.400 0.021 0.000 2.032 273 K HA -0.160 4.147 4.320 -0.022 0.000 0.209 273 K C 2.068 178.697 176.600 0.049 0.000 1.048 273 K CA 1.039 57.341 56.287 0.026 0.000 0.927 273 K CB -0.202 32.298 32.500 -0.001 0.000 0.712 273 K HN -0.012 nan 8.250 nan 0.000 0.441 274 L N 1.002 122.278 121.223 0.088 0.000 2.046 274 L HA -0.215 4.111 4.340 -0.022 0.000 0.208 274 L C 2.288 179.199 176.870 0.067 0.000 1.077 274 L CA 1.866 56.787 54.840 0.134 0.000 0.747 274 L CB -0.681 41.555 42.059 0.295 0.000 0.896 274 L HN 0.340 nan 8.230 nan 0.000 0.432 275 H N -0.045 119.024 119.070 -0.001 0.000 2.352 275 H HA -0.231 4.312 4.556 -0.023 0.000 0.299 275 H C 2.218 177.478 175.328 -0.115 0.000 1.097 275 H CA 2.157 58.179 56.048 -0.043 0.000 1.311 275 H CB 0.240 29.984 29.762 -0.030 0.000 1.377 275 H HN 0.370 nan 8.280 nan 0.000 0.504 276 K N 0.424 120.797 120.400 -0.045 0.000 2.147 276 K HA -0.104 4.202 4.320 -0.022 0.000 0.205 276 K C 2.460 178.777 176.600 -0.470 0.000 1.049 276 K CA 0.933 57.093 56.287 -0.212 0.000 0.936 276 K CB 0.053 32.488 32.500 -0.107 0.000 0.722 276 K HN 0.262 nan 8.250 nan 0.000 0.446 277 L N 0.610 121.651 121.223 -0.304 0.000 2.095 277 L HA -0.120 4.206 4.340 -0.022 0.000 0.204 277 L C 2.240 178.909 176.870 -0.336 0.000 1.080 277 L CA 0.719 55.362 54.840 -0.327 0.000 0.759 277 L CB -0.230 41.737 42.059 -0.152 0.000 0.914 277 L HN 0.149 nan 8.230 nan 0.000 0.439 278 L N -1.029 120.041 121.223 -0.256 0.000 2.191 278 L HA -0.164 4.163 4.340 -0.022 0.000 0.212 278 L C 2.484 179.207 176.870 -0.244 0.000 1.103 278 L CA 0.686 55.403 54.840 -0.205 0.000 0.769 278 L CB -0.443 41.517 42.059 -0.166 0.000 0.908 278 L HN 0.176 nan 8.230 nan 0.000 0.438 279 S N -1.295 114.171 115.700 -0.389 0.000 2.474 279 S HA -0.116 4.341 4.470 -0.022 0.000 0.235 279 S C 1.556 176.010 174.600 -0.243 0.000 0.997 279 S CA 0.611 58.596 58.200 -0.358 0.000 0.949 279 S CB -0.245 62.703 63.200 -0.421 0.000 0.766 279 S HN 0.372 nan 8.310 nan 0.000 0.517 280 Y N 1.702 121.943 120.300 -0.097 0.000 2.574 280 Y HA 0.118 4.655 4.550 -0.023 0.000 0.294 280 Y C 1.165 177.086 175.900 0.034 0.000 1.142 280 Y CA -0.441 57.645 58.100 -0.024 0.000 1.314 280 Y CB -0.721 37.773 38.460 0.056 0.000 0.991 280 Y HN 0.166 nan 8.280 nan 0.000 0.555 281 N N 0.389 119.156 118.700 0.112 0.000 2.621 281 N HA -0.208 4.518 4.740 -0.022 0.000 0.269 281 N C 0.377 175.986 175.510 0.165 0.000 1.154 281 N CA 0.320 53.430 53.050 0.101 0.000 0.696 281 N CB -1.106 37.434 38.487 0.087 0.000 0.878 281 N HN 0.408 nan 8.380 nan 0.000 0.550 282 L N 1.113 122.420 121.223 0.140 0.000 2.083 282 L HA -0.094 4.233 4.340 -0.022 0.000 0.209 282 L C -0.512 176.514 176.870 0.261 0.000 1.083 282 L CA 1.329 56.299 54.840 0.217 0.000 0.752 282 L CB -1.095 41.011 42.059 0.079 0.000 0.899 282 L HN 0.350 nan 8.230 nan 0.000 0.433 283 P HA -0.193 nan 4.420 nan 0.000 0.216 283 P C 1.743 179.110 177.300 0.111 0.000 1.150 283 P CA 1.128 64.303 63.100 0.126 0.000 0.837 283 P CB 0.069 31.817 31.700 0.080 0.000 0.786 284 L N -0.008 121.281 121.223 0.111 0.000 2.109 284 L HA -0.064 4.263 4.340 -0.022 0.000 0.207 284 L C 2.196 179.130 176.870 0.107 0.000 1.086 284 L CA 1.958 56.855 54.840 0.094 0.000 0.760 284 L CB -1.299 40.813 42.059 0.089 0.000 0.910 284 L HN -0.200 nan 8.230 nan 0.000 0.437 285 E N -0.403 119.898 120.200 0.169 0.000 2.110 285 E HA -0.233 4.103 4.350 -0.022 0.000 0.193 285 E C 2.067 178.632 176.600 -0.059 0.000 0.988 285 E CA 1.361 57.866 56.400 0.175 0.000 0.804 285 E CB -0.510 29.415 29.700 0.376 0.000 0.745 285 E HN 0.424 nan 8.360 nan 0.000 0.458 286 L N 0.877 122.045 121.223 -0.091 0.000 2.079 286 L HA -0.156 4.170 4.340 -0.022 0.000 0.210 286 L C 1.783 178.622 176.870 -0.053 0.000 1.081 286 L CA 1.856 56.540 54.840 -0.260 0.000 0.752 286 L CB -0.366 41.679 42.059 -0.024 0.000 0.896 286 L HN 0.076 nan 8.230 nan 0.000 0.433 287 E N -0.559 119.643 120.200 0.005 0.000 2.208 287 E HA -0.176 4.160 4.350 -0.022 0.000 0.193 287 E C 1.975 178.572 176.600 -0.005 0.000 0.988 287 E CA 0.676 57.080 56.400 0.006 0.000 0.828 287 E CB -0.601 29.106 29.700 0.012 0.000 0.763 287 E HN 0.588 nan 8.360 nan 0.000 0.478 288 N N 0.961 119.666 118.700 0.007 0.000 2.120 288 N HA -0.148 4.578 4.740 -0.022 0.000 0.188 288 N C 1.883 177.390 175.510 -0.006 0.000 1.024 288 N CA 0.662 53.721 53.050 0.016 0.000 0.852 288 N CB -0.042 38.485 38.487 0.068 0.000 1.003 288 N HN 0.130 nan 8.380 nan 0.000 0.424 289 L N 1.860 123.065 121.223 -0.030 0.000 2.093 289 L HA 0.001 4.327 4.340 -0.022 0.000 0.208 289 L C 2.582 179.486 176.870 0.056 0.000 1.085 289 L CA 1.278 56.099 54.840 -0.032 0.000 0.755 289 L CB -0.674 41.275 42.059 -0.184 0.000 0.904 289 L HN 0.079 nan 8.230 nan 0.000 0.435 290 R N -0.626 119.928 120.500 0.090 0.000 2.080 290 R HA -0.201 4.126 4.340 -0.022 0.000 0.236 290 R C 2.512 178.720 176.300 -0.153 0.000 1.137 290 R CA 1.986 58.019 56.100 -0.111 0.000 0.943 290 R CB -0.392 29.773 30.300 -0.225 0.000 0.846 290 R HN 0.665 nan 8.270 nan 0.000 0.431 291 S N 0.433 116.075 115.700 -0.097 0.000 2.382 291 S HA -0.165 4.291 4.470 -0.022 0.000 0.228 291 S C 2.008 176.553 174.600 -0.091 0.000 1.027 291 S CA 1.148 59.294 58.200 -0.089 0.000 0.991 291 S CB -0.452 62.714 63.200 -0.058 0.000 0.823 291 S HN 0.347 nan 8.310 nan 0.000 0.469 292 L N 1.296 122.468 121.223 -0.087 0.000 2.017 292 L HA 0.120 4.446 4.340 -0.022 0.000 0.208 292 L C 2.381 179.156 176.870 -0.157 0.000 1.073 292 L CA 1.691 56.467 54.840 -0.106 0.000 0.745 292 L CB -0.587 41.406 42.059 -0.109 0.000 0.894 292 L HN 0.386 nan 8.230 nan 0.000 0.432 293 L N -1.155 119.947 121.223 -0.201 0.000 2.131 293 L HA -0.119 4.207 4.340 -0.022 0.000 0.206 293 L C 2.446 179.183 176.870 -0.223 0.000 1.087 293 L CA 0.964 55.605 54.840 -0.332 0.000 0.767 293 L CB -0.568 41.253 42.059 -0.398 0.000 0.917 293 L HN 0.333 nan 8.230 nan 0.000 0.441 294 E N 0.057 120.146 120.200 -0.185 0.000 2.204 294 E HA -0.185 4.151 4.350 -0.022 0.000 0.195 294 E C 2.087 178.642 176.600 -0.075 0.000 0.990 294 E CA 1.451 57.770 56.400 -0.135 0.000 0.821 294 E CB 0.015 29.626 29.700 -0.149 0.000 0.750 294 E HN 0.437 nan 8.360 nan 0.000 0.477 295 S N -0.123 115.532 115.700 -0.075 0.000 2.603 295 S HA 0.002 4.458 4.470 -0.022 0.000 0.220 295 S C 0.606 175.195 174.600 -0.019 0.000 0.967 295 S CA -0.036 58.139 58.200 -0.040 0.000 0.920 295 S CB 0.248 63.423 63.200 -0.041 0.000 0.773 295 S HN -0.112 nan 8.310 nan 0.000 0.529 296 T N 4.610 119.151 114.554 -0.022 0.000 2.963 296 T HA 0.458 4.795 4.350 -0.022 0.000 0.343 296 T C -2.905 171.875 174.700 0.133 0.000 1.146 296 T CA -1.303 60.824 62.100 0.045 0.000 1.016 296 T CB 1.263 70.137 68.868 0.010 0.000 1.046 296 T HN 0.151 nan 8.240 nan 0.000 0.496 297 P HA 0.305 nan 4.420 nan 0.000 0.264 297 P C -0.522 176.876 177.300 0.163 0.000 1.193 297 P CA -0.005 63.176 63.100 0.136 0.000 0.763 297 P CB 0.544 32.308 31.700 0.107 0.000 0.810 298 S N 2.902 118.703 115.700 0.168 0.000 2.603 298 S HA 0.515 4.971 4.470 -0.022 0.000 0.274 298 S C -2.940 171.758 174.600 0.163 0.000 1.168 298 S CA -1.353 56.904 58.200 0.094 0.000 0.963 298 S CB 0.920 64.034 63.200 -0.143 0.000 1.078 298 S HN 0.171 nan 8.310 nan 0.000 0.477 299 P HA 0.291 nan 4.420 nan 0.000 0.278 299 P C -0.726 176.619 177.300 0.075 0.000 1.238 299 P CA -0.422 62.759 63.100 0.134 0.000 0.794 299 P CB 0.621 32.435 31.700 0.189 0.000 0.955 300 V N 3.498 123.456 119.914 0.073 0.000 2.530 300 V HA 0.339 4.445 4.120 -0.022 0.000 0.282 300 V C 0.897 177.061 176.094 0.118 0.000 1.048 300 V CA 0.018 62.324 62.300 0.011 0.000 0.997 300 V CB 0.919 32.733 31.823 -0.015 0.000 0.987 300 V HN 0.560 nan 8.190 nan 0.000 0.477 301 V N 2.141 122.093 119.914 0.062 0.000 3.202 301 V HA 0.614 4.720 4.120 -0.022 0.000 0.306 301 V C -0.911 175.123 176.094 -0.100 0.000 1.283 301 V CA -1.136 61.219 62.300 0.092 0.000 1.065 301 V CB 2.001 33.755 31.823 -0.114 0.000 1.079 301 V HN 0.496 nan 8.190 nan 0.000 0.448 302 F N 2.108 121.841 119.950 -0.361 0.000 2.462 302 F HA 0.613 5.127 4.527 -0.022 0.000 0.360 302 F C 0.269 176.078 175.800 0.014 0.000 1.134 302 F CA -0.412 57.248 58.000 -0.568 0.000 1.148 302 F CB -0.194 38.413 39.000 -0.655 0.000 1.147 302 F HN 0.691 nan 8.300 nan 0.000 0.550 303 C N 6.335 125.329 119.300 -0.511 0.000 2.350 303 C HA 0.161 4.607 4.460 -0.022 0.000 0.348 303 C C 1.961 176.829 174.990 -0.202 0.000 1.260 303 C CA -0.557 58.353 59.018 -0.180 0.000 1.966 303 C CB 0.697 28.284 27.740 -0.255 0.000 2.380 303 C HN 0.888 nan 8.230 nan 0.000 0.535 304 H N 2.684 121.623 119.070 -0.219 0.000 2.321 304 H HA -0.100 4.442 4.556 -0.022 0.000 0.300 304 H C 1.022 176.275 175.328 -0.125 0.000 1.087 304 H CA 2.384 58.234 56.048 -0.329 0.000 1.319 304 H CB 0.241 29.670 29.762 -0.554 0.000 1.379 304 H HN 0.834 nan 8.280 nan 0.000 0.501 305 N N 0.162 118.914 118.700 0.087 0.000 2.965 305 N HA -0.203 4.524 4.740 -0.022 0.000 0.232 305 N C -0.511 175.255 175.510 0.426 0.000 0.913 305 N CA 1.502 54.674 53.050 0.203 0.000 0.981 305 N CB -1.355 36.954 38.487 -0.297 0.000 1.077 305 N HN 0.526 nan 8.380 nan 0.000 0.589 306 D N -0.120 120.568 120.400 0.479 0.000 3.118 306 D HA 0.197 4.824 4.640 -0.022 0.000 0.352 306 D C -0.886 175.559 176.300 0.242 0.000 1.498 306 D CA -0.316 53.893 54.000 0.349 0.000 0.759 306 D CB -0.440 40.536 40.800 0.292 0.000 1.251 306 D HN 0.265 nan 8.370 nan 0.000 0.504 307 C N 2.881 122.235 119.300 0.090 0.000 2.518 307 C HA 0.436 4.883 4.460 -0.022 0.000 0.456 307 C C 0.339 175.378 174.990 0.082 0.000 1.016 307 C CA -0.251 58.674 59.018 -0.154 0.000 1.210 307 C CB -2.129 25.472 27.740 -0.232 0.000 1.542 307 C HN 0.405 nan 8.230 nan 0.000 0.545 308 Q N 2.497 122.317 119.800 0.034 0.000 2.241 308 Q HA 0.417 4.744 4.340 -0.022 0.000 0.262 308 Q C 1.191 177.226 176.000 0.058 0.000 1.014 308 Q CA -0.516 55.335 55.803 0.080 0.000 0.885 308 Q CB 0.745 29.523 28.738 0.067 0.000 1.311 308 Q HN 0.520 nan 8.270 nan 0.000 0.461 309 E N 1.148 121.386 120.200 0.063 0.000 2.187 309 E HA -0.245 4.092 4.350 -0.022 0.000 0.199 309 E C 1.308 177.918 176.600 0.017 0.000 1.004 309 E CA 1.966 58.384 56.400 0.029 0.000 0.813 309 E CB -0.757 28.944 29.700 0.003 0.000 0.736 309 E HN 0.904 nan 8.360 nan 0.000 0.468 310 G N 0.825 109.644 108.800 0.032 0.000 2.598 310 G HA2 -0.158 3.789 3.960 -0.022 0.000 0.215 310 G HA3 -0.158 3.789 3.960 -0.022 0.000 0.215 310 G C 1.142 176.026 174.900 -0.027 0.000 1.131 310 G CA 0.270 45.373 45.100 0.006 0.000 0.785 310 G HN 0.179 nan 8.290 nan 0.000 0.539 311 N N 0.168 118.845 118.700 -0.037 0.000 2.273 311 N HA 0.259 4.985 4.740 -0.022 0.000 0.231 311 N C -0.469 174.985 175.510 -0.093 0.000 1.134 311 N CA 0.009 53.019 53.050 -0.066 0.000 0.856 311 N CB 0.991 39.452 38.487 -0.043 0.000 1.068 311 N HN 0.241 nan 8.380 nan 0.000 0.510 312 I N 1.401 121.934 120.570 -0.062 0.000 2.439 312 I HA 0.296 4.452 4.170 -0.022 0.000 0.285 312 I C -0.464 175.632 176.117 -0.036 0.000 1.021 312 I CA -0.604 60.664 61.300 -0.054 0.000 1.091 312 I CB 1.923 39.899 38.000 -0.040 0.000 1.242 312 I HN -0.298 nan 8.210 nan 0.000 0.439 313 L N 6.255 127.459 121.223 -0.032 0.000 2.312 313 L HA 0.407 4.734 4.340 -0.022 0.000 0.281 313 L C -0.393 176.465 176.870 -0.020 0.000 1.070 313 L CA -0.717 54.105 54.840 -0.030 0.000 0.805 313 L CB 1.372 43.410 42.059 -0.035 0.000 1.174 313 L HN 0.434 nan 8.230 nan 0.000 0.434 314 L N 4.962 126.174 121.223 -0.019 0.000 2.255 314 L HA 0.388 4.715 4.340 -0.022 0.000 0.289 314 L C -0.413 176.452 176.870 -0.010 0.000 1.046 314 L CA 0.060 54.892 54.840 -0.012 0.000 0.816 314 L CB 0.594 42.646 42.059 -0.012 0.000 1.197 314 L HN 0.400 nan 8.230 nan 0.000 0.427 315 L N 4.482 125.702 121.223 -0.004 0.000 2.367 315 L HA 0.276 4.602 4.340 -0.022 0.000 0.275 315 L C 0.711 177.586 176.870 0.009 0.000 1.129 315 L CA -0.218 54.622 54.840 0.001 0.000 0.839 315 L CB 0.409 42.472 42.059 0.007 0.000 1.133 315 L HN 0.597 nan 8.230 nan 0.000 0.453 316 E N 2.003 122.212 120.200 0.015 0.000 2.415 316 E HA 0.087 4.424 4.350 -0.022 0.000 0.263 316 E C 0.974 177.591 176.600 0.028 0.000 0.995 316 E CA 0.909 57.324 56.400 0.026 0.000 0.915 316 E CB 0.503 30.227 29.700 0.041 0.000 0.951 316 E HN 0.868 nan 8.360 nan 0.000 0.449 317 G N 4.016 112.831 108.800 0.025 0.000 2.159 317 G HA2 -0.282 3.664 3.960 -0.022 0.000 0.256 317 G HA3 -0.282 3.664 3.960 -0.022 0.000 0.256 317 G C 0.750 175.661 174.900 0.019 0.000 0.977 317 G CA 0.103 45.217 45.100 0.023 0.000 0.652 317 G HN 0.511 nan 8.290 nan 0.000 0.531 318 R N -0.226 120.283 120.500 0.016 0.000 2.437 318 R HA 0.261 4.588 4.340 -0.022 0.000 0.257 318 R C 1.615 177.921 176.300 0.009 0.000 0.927 318 R CA 0.447 56.555 56.100 0.013 0.000 1.078 318 R CB 0.126 30.434 30.300 0.012 0.000 1.161 318 R HN 0.425 nan 8.270 nan 0.000 0.529 319 E N 1.076 121.282 120.200 0.009 0.000 2.219 319 E HA -0.150 4.187 4.350 -0.022 0.000 0.198 319 E C 1.107 177.710 176.600 0.005 0.000 0.998 319 E CA 1.120 57.524 56.400 0.005 0.000 0.818 319 E CB -0.009 29.694 29.700 0.005 0.000 0.741 319 E HN 0.180 nan 8.360 nan 0.000 0.477 320 N N -0.495 118.209 118.700 0.007 0.000 2.373 320 N HA 0.002 4.729 4.740 -0.022 0.000 0.181 320 N C -0.004 175.511 175.510 0.007 0.000 1.082 320 N CA 0.184 53.238 53.050 0.007 0.000 0.885 320 N CB 0.313 38.804 38.487 0.007 0.000 0.977 320 N HN -0.062 nan 8.380 nan 0.000 0.462 321 S N 0.816 116.520 115.700 0.007 0.000 2.498 321 S HA -0.006 4.451 4.470 -0.022 0.000 0.281 321 S C 1.330 175.934 174.600 0.007 0.000 1.265 321 S CA -0.285 57.919 58.200 0.007 0.000 1.071 321 S CB 0.879 64.083 63.200 0.007 0.000 0.894 321 S HN 0.258 nan 8.310 nan 0.000 0.491 322 E N 3.805 124.010 120.200 0.008 0.000 2.072 322 E HA -0.098 4.238 4.350 -0.022 0.000 0.191 322 E C 1.058 177.663 176.600 0.009 0.000 0.985 322 E CA 1.074 57.481 56.400 0.011 0.000 0.801 322 E CB 0.065 29.773 29.700 0.014 0.000 0.750 322 E HN 0.708 nan 8.360 nan 0.000 0.452 323 K N -1.109 119.293 120.400 0.003 0.000 2.402 323 K HA 0.148 4.455 4.320 -0.022 0.000 0.203 323 K C 0.160 176.756 176.600 -0.007 0.000 1.077 323 K CA -0.037 56.248 56.287 -0.004 0.000 1.051 323 K CB 1.172 33.668 32.500 -0.007 0.000 0.907 323 K HN -0.056 nan 8.250 nan 0.000 0.554 324 Q N 1.096 120.895 119.800 -0.002 0.000 2.805 324 Q HA 0.106 4.433 4.340 -0.022 0.000 0.360 324 Q C -0.208 175.794 176.000 0.003 0.000 0.832 324 Q CA 0.052 55.855 55.803 -0.001 0.000 1.020 324 Q CB 1.160 29.898 28.738 0.000 0.000 1.444 324 Q HN 0.313 nan 8.270 nan 0.000 0.391 325 K N -0.810 119.591 120.400 0.001 0.000 2.387 325 K HA 0.361 4.667 4.320 -0.022 0.000 0.203 325 K C 0.346 176.946 176.600 0.001 0.000 1.030 325 K CA 0.005 56.294 56.287 0.003 0.000 1.099 325 K CB 0.899 33.401 32.500 0.003 0.000 0.863 325 K HN 0.022 nan 8.250 nan 0.000 0.529 326 L N 1.013 122.236 121.223 0.000 0.000 2.350 326 L HA 0.615 4.942 4.340 -0.022 0.000 0.260 326 L C -0.939 175.935 176.870 0.007 0.000 1.015 326 L CA -1.173 53.665 54.840 -0.002 0.000 0.821 326 L CB 2.215 44.269 42.059 -0.008 0.000 1.370 326 L HN 0.051 nan 8.230 nan 0.000 0.416 327 M N 2.051 121.657 119.600 0.009 0.000 2.326 327 M HA 0.454 4.920 4.480 -0.022 0.000 0.292 327 M C -1.891 174.431 176.300 0.035 0.000 1.081 327 M CA -0.827 54.495 55.300 0.036 0.000 0.919 327 M CB 2.100 34.726 32.600 0.043 0.000 1.634 327 M HN 0.330 nan 8.290 nan 0.000 0.451 328 L N 6.024 127.297 121.223 0.083 0.000 2.331 328 L HA 0.534 4.861 4.340 -0.022 0.000 0.278 328 L C -0.212 176.756 176.870 0.162 0.000 1.106 328 L CA 0.188 55.075 54.840 0.077 0.000 0.824 328 L CB 0.709 42.830 42.059 0.104 0.000 1.142 328 L HN 0.662 nan 8.230 nan 0.000 0.443 329 I N -1.600 118.900 120.570 -0.116 0.000 3.322 329 I HA 0.636 4.792 4.170 -0.022 0.000 0.313 329 I C -0.903 174.776 176.117 -0.730 0.000 1.129 329 I CA -1.081 59.941 61.300 -0.462 0.000 0.963 329 I CB 1.895 39.789 38.000 -0.177 0.000 1.273 329 I HN 0.330 nan 8.210 nan 0.000 0.473 330 D N 1.752 121.654 120.400 -0.830 0.000 3.133 330 D HA -0.191 4.436 4.640 -0.022 0.000 0.239 330 D C -0.650 175.358 176.300 -0.487 0.000 1.136 330 D CA 0.953 54.684 54.000 -0.449 0.000 0.898 330 D CB -0.953 39.749 40.800 -0.163 0.000 0.959 330 D HN 0.546 nan 8.370 nan 0.000 0.415 331 F N -0.571 119.415 119.950 0.060 0.000 2.798 331 F HA 0.303 4.816 4.527 -0.024 0.000 0.291 331 F C 2.154 177.905 175.800 -0.081 0.000 1.174 331 F CA 0.316 58.259 58.000 -0.095 0.000 1.392 331 F CB -0.563 38.555 39.000 0.197 0.000 0.966 331 F HN 0.217 nan 8.300 nan 0.000 0.509 332 E N -0.301 119.880 120.200 -0.032 0.000 2.204 332 E HA -0.187 4.149 4.350 -0.022 0.000 0.195 332 E C 1.194 177.677 176.600 -0.196 0.000 0.990 332 E CA 1.404 57.724 56.400 -0.134 0.000 0.821 332 E CB -1.065 28.481 29.700 -0.257 0.000 0.750 332 E HN 0.691 nan 8.360 nan 0.000 0.477 333 Y N 0.863 121.143 120.300 -0.035 0.000 2.482 333 Y HA 0.247 4.784 4.550 -0.021 0.000 0.270 333 Y C 1.298 177.026 175.900 -0.286 0.000 1.152 333 Y CA -0.001 58.085 58.100 -0.023 0.000 1.292 333 Y CB 0.385 38.917 38.460 0.119 0.000 1.070 333 Y HN 0.003 nan 8.280 nan 0.000 0.528 334 S N 1.037 116.631 115.700 -0.176 0.000 2.558 334 S HA 0.252 4.708 4.470 -0.022 0.000 0.287 334 S C 0.306 174.563 174.600 -0.572 0.000 1.321 334 S CA 0.348 58.310 58.200 -0.397 0.000 1.048 334 S CB 0.370 63.462 63.200 -0.180 0.000 0.844 334 S HN 0.455 nan 8.310 nan 0.000 0.512 335 S N 1.434 116.630 115.700 -0.841 0.000 2.627 335 S HA 0.412 4.869 4.470 -0.022 0.000 0.268 335 S C -1.607 172.650 174.600 -0.572 0.000 1.130 335 S CA -1.037 56.810 58.200 -0.590 0.000 0.819 335 S CB 0.070 62.909 63.200 -0.601 0.000 1.100 335 S HN 0.448 nan 8.310 nan 0.000 0.465 336 Y N 2.014 122.238 120.300 -0.127 0.000 2.544 336 Y HA 0.599 5.135 4.550 -0.023 0.000 0.330 336 Y C 0.928 176.707 175.900 -0.201 0.000 1.136 336 Y CA 1.187 59.238 58.100 -0.083 0.000 1.417 336 Y CB 0.519 39.002 38.460 0.038 0.000 1.229 336 Y HN 0.913 nan 8.280 nan 0.000 0.532 337 N N 0.919 119.528 118.700 -0.153 0.000 3.116 337 N HA 0.226 4.952 4.740 -0.022 0.000 0.244 337 N C -2.004 173.338 175.510 -0.280 0.000 1.485 337 N CA -1.061 51.842 53.050 -0.245 0.000 0.884 337 N CB 0.586 38.903 38.487 -0.284 0.000 1.415 337 N HN 0.264 nan 8.380 nan 0.000 0.524 338 Y N 1.591 121.850 120.300 -0.069 0.000 2.442 338 Y HA 0.183 4.720 4.550 -0.022 0.000 0.330 338 Y C 2.035 177.727 175.900 -0.347 0.000 1.129 338 Y CA 0.145 58.108 58.100 -0.229 0.000 1.365 338 Y CB 0.695 38.920 38.460 -0.390 0.000 1.233 338 Y HN 0.519 nan 8.280 nan 0.000 0.529 339 R N 1.964 122.310 120.500 -0.256 0.000 2.117 339 R HA -0.175 4.151 4.340 -0.022 0.000 0.243 339 R C 2.067 178.157 176.300 -0.349 0.000 1.143 339 R CA 1.710 57.577 56.100 -0.388 0.000 0.968 339 R CB -0.763 29.299 30.300 -0.397 0.000 0.863 339 R HN 1.022 nan 8.270 nan 0.000 0.444 340 G N 0.467 108.960 108.800 -0.511 0.000 2.469 340 G HA2 -0.341 3.605 3.960 -0.022 0.000 0.220 340 G HA3 -0.341 3.605 3.960 -0.022 0.000 0.220 340 G C 1.242 175.978 174.900 -0.274 0.000 1.136 340 G CA 0.815 45.597 45.100 -0.529 0.000 0.759 340 G HN 0.450 nan 8.290 nan 0.000 0.562 341 F N 1.577 121.318 119.950 -0.348 0.000 2.075 341 F HA -0.078 4.435 4.527 -0.023 0.000 0.297 341 F C 2.297 178.071 175.800 -0.044 0.000 1.113 341 F CA 2.020 60.019 58.000 -0.001 0.000 1.218 341 F CB -0.208 38.870 39.000 0.129 0.000 0.984 341 F HN 0.130 nan 8.300 nan 0.000 0.472 342 D N 0.376 120.803 120.400 0.046 0.000 2.123 342 D HA -0.187 4.439 4.640 -0.022 0.000 0.196 342 D C 2.293 178.470 176.300 -0.204 0.000 0.992 342 D CA 1.805 55.802 54.000 -0.005 0.000 0.833 342 D CB -0.252 40.658 40.800 0.183 0.000 0.954 342 D HN 0.398 nan 8.370 nan 0.000 0.455 343 I N -0.246 120.133 120.570 -0.318 0.000 2.233 343 I HA -0.059 4.097 4.170 -0.022 0.000 0.243 343 I C 2.523 178.114 176.117 -0.877 0.000 1.093 343 I CA 1.035 61.951 61.300 -0.640 0.000 1.380 343 I CB -0.585 36.985 38.000 -0.716 0.000 1.067 343 I HN 0.024 nan 8.210 nan 0.000 0.413 344 G N 0.993 109.444 108.800 -0.581 0.000 2.440 344 G HA2 -0.350 3.597 3.960 -0.022 0.000 0.218 344 G HA3 -0.350 3.597 3.960 -0.022 0.000 0.218 344 G C 1.375 176.072 174.900 -0.338 0.000 1.154 344 G CA 1.349 46.209 45.100 -0.400 0.000 0.767 344 G HN 0.360 nan 8.290 nan 0.000 0.552 345 N N 0.111 118.539 118.700 -0.453 0.000 2.061 345 N HA -0.213 4.513 4.740 -0.022 0.000 0.193 345 N C 1.975 177.391 175.510 -0.157 0.000 1.030 345 N CA 1.992 54.816 53.050 -0.377 0.000 0.856 345 N CB -0.412 37.716 38.487 -0.597 0.000 1.023 345 N HN 0.519 nan 8.380 nan 0.000 0.424 346 H N -0.967 117.950 119.070 -0.256 0.000 2.357 346 H HA -0.047 4.496 4.556 -0.022 0.000 0.301 346 H C 1.455 176.802 175.328 0.031 0.000 1.082 346 H CA 1.778 57.758 56.048 -0.113 0.000 1.342 346 H CB -0.369 29.281 29.762 -0.187 0.000 1.389 346 H HN 0.173 nan 8.280 nan 0.000 0.511 347 F N 0.378 120.052 119.950 -0.459 0.000 2.095 347 F HA -0.246 4.267 4.527 -0.022 0.000 0.298 347 F C 2.931 178.453 175.800 -0.464 0.000 1.104 347 F CA 0.949 58.466 58.000 -0.806 0.000 1.232 347 F CB -1.499 36.972 39.000 -0.881 0.000 0.987 347 F HN 0.313 nan 8.300 nan 0.000 0.475 348 C N 0.162 119.523 119.300 0.102 0.000 2.403 348 C HA -0.190 4.256 4.460 -0.022 0.000 0.277 348 C C 2.584 177.717 174.990 0.238 0.000 1.248 348 C CA 0.896 60.062 59.018 0.247 0.000 1.762 348 C CB -0.931 26.878 27.740 0.114 0.000 2.014 348 C HN 0.394 nan 8.230 nan 0.000 0.486 349 E N -0.583 119.716 120.200 0.165 0.000 2.333 349 E HA -0.168 4.169 4.350 -0.022 0.000 0.198 349 E C 1.635 178.307 176.600 0.121 0.000 1.007 349 E CA 0.850 57.356 56.400 0.177 0.000 0.845 349 E CB -0.238 29.513 29.700 0.085 0.000 0.766 349 E HN 0.817 nan 8.360 nan 0.000 0.507 350 W N 0.448 121.617 121.300 -0.218 0.000 2.425 350 W HA -0.015 4.631 4.660 -0.023 0.000 0.277 350 W C 2.089 178.468 176.519 -0.233 0.000 1.231 350 W CA 0.761 57.969 57.345 -0.230 0.000 1.248 350 W CB -0.404 28.893 29.460 -0.271 0.000 1.117 350 W HN 0.076 nan 8.180 nan 0.000 0.568 351 M N -1.932 117.612 119.600 -0.093 0.000 2.514 351 M HA 0.020 4.487 4.480 -0.022 0.000 0.258 351 M C -0.584 175.324 176.300 -0.654 0.000 1.119 351 M CA 0.831 55.873 55.300 -0.431 0.000 1.111 351 M CB -0.235 31.970 32.600 -0.659 0.000 1.390 351 M HN -0.270 nan 8.290 nan 0.000 0.475 352 Y N 0.270 120.546 120.300 -0.040 0.000 2.328 352 Y HA 0.370 4.906 4.550 -0.022 0.000 0.336 352 Y C -0.454 175.173 175.900 -0.454 0.000 0.960 352 Y CA -1.977 56.003 58.100 -0.200 0.000 1.134 352 Y CB 0.733 39.068 38.460 -0.207 0.000 1.166 352 Y HN -0.124 nan 8.280 nan 0.000 0.464 353 D N 2.402 122.687 120.400 -0.191 0.000 2.441 353 D HA 0.167 4.794 4.640 -0.022 0.000 0.231 353 D C -0.610 175.650 176.300 -0.067 0.000 1.073 353 D CA -0.533 53.364 54.000 -0.172 0.000 0.850 353 D CB 0.592 41.356 40.800 -0.060 0.000 1.062 353 D HN 0.461 nan 8.370 nan 0.000 0.524 354 Y N 1.250 121.680 120.300 0.217 0.000 2.462 354 Y HA 0.059 4.596 4.550 -0.022 0.000 0.293 354 Y C 2.110 178.147 175.900 0.228 0.000 1.195 354 Y CA -0.015 58.235 58.100 0.249 0.000 1.276 354 Y CB -0.009 38.504 38.460 0.088 0.000 1.082 354 Y HN 0.339 nan 8.280 nan 0.000 0.514 355 S N -2.224 113.650 115.700 0.290 0.000 2.540 355 S HA 0.036 4.492 4.470 -0.022 0.000 0.218 355 S C 0.252 175.014 174.600 0.271 0.000 0.977 355 S CA -0.425 57.914 58.200 0.232 0.000 0.918 355 S CB -0.639 62.650 63.200 0.149 0.000 0.806 355 S HN 0.266 nan 8.310 nan 0.000 0.496 356 Y N 3.407 123.796 120.300 0.149 0.000 2.810 356 Y HA 0.063 4.600 4.550 -0.023 0.000 0.332 356 Y C 1.132 177.135 175.900 0.172 0.000 1.243 356 Y CA -0.240 57.916 58.100 0.093 0.000 1.537 356 Y CB 0.223 38.688 38.460 0.008 0.000 1.265 356 Y HN 0.304 nan 8.280 nan 0.000 0.572 357 E N 3.658 123.723 120.200 -0.225 0.000 2.435 357 E HA -0.026 4.311 4.350 -0.022 0.000 0.195 357 E C -0.147 176.334 176.600 -0.197 0.000 1.029 357 E CA 0.572 56.907 56.400 -0.107 0.000 0.865 357 E CB 0.281 29.947 29.700 -0.057 0.000 0.833 357 E HN 0.514 nan 8.360 nan 0.000 0.510 358 K N 0.189 120.055 120.400 -0.890 0.000 2.267 358 K HA 0.189 4.495 4.320 -0.022 0.000 0.246 358 K C -0.871 174.887 176.600 -1.403 0.000 0.954 358 K CA -0.950 54.824 56.287 -0.855 0.000 0.824 358 K CB 1.511 33.604 32.500 -0.677 0.000 1.167 358 K HN -0.106 nan 8.250 nan 0.000 0.431 359 Y N 3.944 123.235 120.300 -1.682 0.000 3.059 359 Y HA -0.104 4.433 4.550 -0.023 0.000 0.343 359 Y C -1.345 174.151 175.900 -0.672 0.000 1.273 359 Y CA -0.433 56.848 58.100 -1.364 0.000 1.572 359 Y CB 0.592 38.680 38.460 -0.620 0.000 1.228 359 Y HN 0.484 nan 8.280 nan 0.000 0.610 360 P HA 0.019 nan 4.420 nan 0.000 0.253 360 P C -0.355 176.484 177.300 -0.767 0.000 1.281 360 P CA 0.420 62.583 63.100 -1.563 0.000 0.792 360 P CB -0.408 30.585 31.700 -1.178 0.000 1.193 361 F N -2.436 117.350 119.950 -0.273 0.000 2.926 361 F HA -0.234 4.280 4.527 -0.022 0.000 0.288 361 F C 0.299 176.290 175.800 0.319 0.000 0.756 361 F CA 0.397 58.406 58.000 0.014 0.000 1.292 361 F CB -2.826 36.227 39.000 0.088 0.000 1.482 361 F HN 0.099 nan 8.300 nan 0.000 0.400 362 F N -1.768 118.292 119.950 0.183 0.000 2.645 362 F HA 0.839 5.352 4.527 -0.022 0.000 0.310 362 F C -0.655 175.203 175.800 0.097 0.000 1.102 362 F CA -1.787 56.353 58.000 0.235 0.000 0.952 362 F CB 1.547 40.724 39.000 0.295 0.000 1.326 362 F HN -0.181 nan 8.300 nan 0.000 0.456 363 R N 1.676 122.207 120.500 0.051 0.000 2.599 363 R HA 0.825 5.151 4.340 -0.022 0.000 0.295 363 R C -1.303 175.093 176.300 0.160 0.000 0.963 363 R CA -1.255 54.739 56.100 -0.176 0.000 0.883 363 R CB 2.176 32.286 30.300 -0.316 0.000 1.171 363 R HN 0.975 nan 8.270 nan 0.000 0.450 364 A N 2.516 125.433 122.820 0.162 0.000 2.318 364 A HA 0.442 4.748 4.320 -0.022 0.000 0.324 364 A C -0.789 176.776 177.584 -0.031 0.000 1.170 364 A CA -0.591 51.569 52.037 0.206 0.000 0.810 364 A CB 0.944 20.237 19.000 0.487 0.000 1.198 364 A HN 0.615 nan 8.150 nan 0.000 0.484 365 N N 2.390 121.003 118.700 -0.144 0.000 2.609 365 N HA 0.179 4.906 4.740 -0.022 0.000 0.268 365 N C 0.632 176.055 175.510 -0.145 0.000 1.106 365 N CA -0.575 52.398 53.050 -0.128 0.000 0.823 365 N CB 0.776 39.196 38.487 -0.111 0.000 1.263 365 N HN 0.620 nan 8.380 nan 0.000 0.533 366 I N 0.316 120.797 120.570 -0.149 0.000 2.399 366 I HA -0.167 3.989 4.170 -0.022 0.000 0.254 366 I C 1.423 177.488 176.117 -0.086 0.000 1.146 366 I CA 1.072 62.272 61.300 -0.166 0.000 1.412 366 I CB 0.073 37.890 38.000 -0.306 0.000 1.076 366 I HN 0.157 nan 8.210 nan 0.000 0.432 367 R N 1.135 121.595 120.500 -0.067 0.000 2.280 367 R HA 0.044 4.370 4.340 -0.022 0.000 0.207 367 R C 1.650 177.960 176.300 0.017 0.000 1.043 367 R CA 0.562 56.650 56.100 -0.022 0.000 1.006 367 R CB -0.091 30.192 30.300 -0.028 0.000 0.885 367 R HN 0.282 nan 8.270 nan 0.000 0.467 368 K N -0.768 119.644 120.400 0.020 0.000 2.404 368 K HA 0.050 4.357 4.320 -0.022 0.000 0.194 368 K C -0.323 176.370 176.600 0.155 0.000 1.023 368 K CA -0.144 56.186 56.287 0.072 0.000 1.094 368 K CB -0.038 32.474 32.500 0.021 0.000 0.841 368 K HN 0.118 nan 8.250 nan 0.000 0.523 369 Y N 4.270 124.537 120.300 -0.055 0.000 2.811 369 Y HA -0.055 4.482 4.550 -0.023 0.000 0.334 369 Y C -1.903 173.826 175.900 -0.285 0.000 1.247 369 Y CA -1.919 56.081 58.100 -0.166 0.000 1.526 369 Y CB 0.188 38.559 38.460 -0.147 0.000 1.284 369 Y HN 0.029 nan 8.280 nan 0.000 0.586 370 P HA -0.041 nan 4.420 nan 0.000 0.262 370 P C -0.286 176.672 177.300 -0.571 0.000 1.182 370 P CA 0.062 62.482 63.100 -1.133 0.000 0.761 370 P CB 0.277 30.712 31.700 -2.107 0.000 0.795 371 T N -0.166 114.217 114.554 -0.285 0.000 2.701 371 T HA 0.032 4.369 4.350 -0.022 0.000 0.303 371 T C 1.364 175.951 174.700 -0.189 0.000 1.030 371 T CA -0.301 61.708 62.100 -0.151 0.000 1.010 371 T CB 0.719 69.545 68.868 -0.069 0.000 1.007 371 T HN 0.391 nan 8.240 nan 0.000 0.532 372 K N 0.338 120.680 120.400 -0.097 0.000 2.032 372 K HA -0.178 4.129 4.320 -0.022 0.000 0.209 372 K C 2.375 178.941 176.600 -0.057 0.000 1.048 372 K CA 1.317 57.562 56.287 -0.072 0.000 0.927 372 K CB -0.206 32.282 32.500 -0.020 0.000 0.712 372 K HN 0.558 nan 8.250 nan 0.000 0.441 373 K N 0.825 121.206 120.400 -0.032 0.000 2.020 373 K HA -0.229 4.078 4.320 -0.022 0.000 0.212 373 K C 2.164 178.775 176.600 0.018 0.000 1.050 373 K CA 1.977 58.267 56.287 0.005 0.000 0.929 373 K CB -0.119 32.382 32.500 0.002 0.000 0.714 373 K HN 0.348 nan 8.250 nan 0.000 0.443 374 Q N -0.057 119.717 119.800 -0.043 0.000 2.167 374 Q HA -0.155 4.171 4.340 -0.022 0.000 0.202 374 Q C 2.219 178.170 176.000 -0.082 0.000 0.970 374 Q CA 1.289 57.085 55.803 -0.011 0.000 0.855 374 Q CB 0.060 28.777 28.738 -0.035 0.000 0.911 374 Q HN 0.399 nan 8.270 nan 0.000 0.438 375 Q N 0.221 119.847 119.800 -0.291 0.000 2.046 375 Q HA -0.103 4.223 4.340 -0.022 0.000 0.200 375 Q C 2.147 178.188 176.000 0.069 0.000 0.975 375 Q CA 0.923 56.518 55.803 -0.346 0.000 0.836 375 Q CB -0.039 28.439 28.738 -0.433 0.000 0.896 375 Q HN 0.371 nan 8.270 nan 0.000 0.428 376 L N 0.127 121.396 121.223 0.076 0.000 2.042 376 L HA -0.243 4.083 4.340 -0.022 0.000 0.210 376 L C 2.665 179.648 176.870 0.187 0.000 1.076 376 L CA 1.258 56.181 54.840 0.138 0.000 0.749 376 L CB -0.696 41.429 42.059 0.109 0.000 0.893 376 L HN 0.442 nan 8.230 nan 0.000 0.432 377 H N -0.421 118.719 119.070 0.116 0.000 2.352 377 H HA -0.267 4.275 4.556 -0.022 0.000 0.299 377 H C 2.249 177.686 175.328 0.181 0.000 1.097 377 H CA 2.242 58.369 56.048 0.132 0.000 1.311 377 H CB -0.034 29.803 29.762 0.125 0.000 1.377 377 H HN 0.304 nan 8.280 nan 0.000 0.504 378 F N 1.741 121.767 119.950 0.126 0.000 2.060 378 F HA -0.190 4.323 4.527 -0.023 0.000 0.295 378 F C 2.725 178.581 175.800 0.092 0.000 1.120 378 F CA 1.899 59.982 58.000 0.139 0.000 1.205 378 F CB -0.436 38.752 39.000 0.314 0.000 0.986 378 F HN 0.195 nan 8.300 nan 0.000 0.470 379 I N -2.047 118.751 120.570 0.380 0.000 2.493 379 I HA -0.166 3.990 4.170 -0.022 0.000 0.254 379 I C 2.057 178.209 176.117 0.058 0.000 1.160 379 I CA 1.615 63.050 61.300 0.224 0.000 1.445 379 I CB -0.910 37.209 38.000 0.200 0.000 1.086 379 I HN -0.012 nan 8.210 nan 0.000 0.433 380 S N 1.083 116.805 115.700 0.037 0.000 2.442 380 S HA -0.103 4.354 4.470 -0.022 0.000 0.236 380 S C 2.064 176.623 174.600 -0.068 0.000 1.007 380 S CA 1.613 59.818 58.200 0.008 0.000 0.965 380 S CB -0.272 62.958 63.200 0.050 0.000 0.773 380 S HN 0.631 nan 8.310 nan 0.000 0.504 381 S N -0.032 115.575 115.700 -0.156 0.000 2.421 381 S HA 0.075 4.532 4.470 -0.022 0.000 0.224 381 S C 1.518 176.009 174.600 -0.181 0.000 1.035 381 S CA 0.168 58.251 58.200 -0.194 0.000 0.953 381 S CB -0.382 62.646 63.200 -0.287 0.000 0.810 381 S HN 0.637 nan 8.310 nan 0.000 0.497 382 Y N 2.672 122.776 120.300 -0.327 0.000 2.114 382 Y HA -0.104 4.432 4.550 -0.023 0.000 0.284 382 Y C 1.907 177.707 175.900 -0.167 0.000 1.143 382 Y CA 1.396 59.336 58.100 -0.267 0.000 1.135 382 Y CB -0.443 37.880 38.460 -0.227 0.000 0.980 382 Y HN 0.108 nan 8.280 nan 0.000 0.499 383 L N 0.455 121.603 121.223 -0.125 0.000 1.994 383 L HA -0.168 4.158 4.340 -0.022 0.000 0.208 383 L C -0.412 176.235 176.870 -0.371 0.000 1.071 383 L CA 1.493 56.106 54.840 -0.379 0.000 0.745 383 L CB -1.774 39.684 42.059 -1.003 0.000 0.892 383 L HN 0.235 nan 8.230 nan 0.000 0.431 384 P HA -0.173 nan 4.420 nan 0.000 0.218 384 P C 1.234 178.504 177.300 -0.050 0.000 1.149 384 P CA 1.877 64.992 63.100 0.025 0.000 0.817 384 P CB -0.000 31.762 31.700 0.103 0.000 0.785 385 A N -1.474 121.269 122.820 -0.130 0.000 2.014 385 A HA -0.106 4.200 4.320 -0.022 0.000 0.218 385 A C 1.998 179.499 177.584 -0.138 0.000 1.163 385 A CA 0.962 52.915 52.037 -0.141 0.000 0.652 385 A CB -1.405 17.485 19.000 -0.183 0.000 0.808 385 A HN 0.160 nan 8.150 nan 0.000 0.449 386 F N 0.666 120.376 119.950 -0.400 0.000 2.274 386 F HA 0.175 4.688 4.527 -0.023 0.000 0.288 386 F C 0.951 176.662 175.800 -0.148 0.000 1.069 386 F CA 0.724 58.509 58.000 -0.357 0.000 1.343 386 F CB -0.060 38.550 39.000 -0.650 0.000 1.089 386 F HN 0.342 nan 8.300 nan 0.000 0.517 387 Q N -0.070 119.577 119.800 -0.255 0.000 2.325 387 Q HA 0.377 4.703 4.340 -0.022 0.000 0.262 387 Q C 0.451 176.408 176.000 -0.072 0.000 0.968 387 Q CA 0.142 55.794 55.803 -0.251 0.000 0.877 387 Q CB 0.837 29.508 28.738 -0.111 0.000 1.253 387 Q HN 0.320 nan 8.270 nan 0.000 0.448 388 N N 3.782 122.421 118.700 -0.102 0.000 2.137 388 N HA -0.222 4.504 4.740 -0.022 0.000 0.190 388 N C 1.190 176.706 175.510 0.010 0.000 1.017 388 N CA 1.899 54.922 53.050 -0.046 0.000 0.859 388 N CB -0.666 37.782 38.487 -0.065 0.000 1.002 388 N HN 0.880 nan 8.380 nan 0.000 0.428 389 D N -1.909 118.506 120.400 0.026 0.000 2.340 389 D HA 0.018 4.644 4.640 -0.022 0.000 0.220 389 D C 1.216 177.561 176.300 0.076 0.000 1.039 389 D CA -0.317 53.706 54.000 0.037 0.000 0.866 389 D CB -0.714 40.097 40.800 0.018 0.000 0.913 389 D HN 0.583 nan 8.370 nan 0.000 0.523 390 F N 1.639 121.582 119.950 -0.011 0.000 2.163 390 F HA -0.057 4.457 4.527 -0.022 0.000 0.297 390 F C 2.194 178.001 175.800 0.012 0.000 1.094 390 F CA 1.124 59.132 58.000 0.013 0.000 1.290 390 F CB 0.138 39.159 39.000 0.034 0.000 1.017 390 F HN -0.124 nan 8.300 nan 0.000 0.483 391 E N 0.696 120.969 120.200 0.120 0.000 2.160 391 E HA -0.229 4.107 4.350 -0.022 0.000 0.195 391 E C 1.407 177.952 176.600 -0.092 0.000 0.991 391 E CA 1.640 58.056 56.400 0.026 0.000 0.810 391 E CB -0.440 29.306 29.700 0.077 0.000 0.742 391 E HN 0.338 nan 8.360 nan 0.000 0.466 392 N N -0.268 118.381 118.700 -0.084 0.000 2.336 392 N HA 0.080 4.807 4.740 -0.022 0.000 0.189 392 N C -0.124 175.318 175.510 -0.112 0.000 1.113 392 N CA 0.091 53.094 53.050 -0.078 0.000 0.858 392 N CB 0.225 38.687 38.487 -0.042 0.000 0.970 392 N HN 0.210 nan 8.380 nan 0.000 0.471 393 L N 0.693 121.797 121.223 -0.199 0.000 2.466 393 L HA 0.173 4.500 4.340 -0.022 0.000 0.257 393 L C 1.063 177.825 176.870 -0.181 0.000 1.189 393 L CA -0.501 54.218 54.840 -0.201 0.000 0.813 393 L CB 0.503 42.382 42.059 -0.301 0.000 1.118 393 L HN 0.059 nan 8.230 nan 0.000 0.471 394 S N -0.934 114.691 115.700 -0.126 0.000 2.592 394 S HA 0.054 4.511 4.470 -0.022 0.000 0.271 394 S C 1.043 175.582 174.600 -0.101 0.000 1.326 394 S CA -0.474 57.672 58.200 -0.091 0.000 1.024 394 S CB 1.321 64.489 63.200 -0.054 0.000 0.921 394 S HN 0.651 nan 8.310 nan 0.000 0.527 395 T N 2.054 116.567 114.554 -0.068 0.000 2.714 395 T HA -0.198 4.138 4.350 -0.022 0.000 0.268 395 T C 2.221 176.906 174.700 -0.025 0.000 1.036 395 T CA 2.455 64.528 62.100 -0.044 0.000 1.148 395 T CB -1.022 67.836 68.868 -0.017 0.000 0.856 395 T HN 0.946 nan 8.240 nan 0.000 0.462 396 E N 0.647 120.835 120.200 -0.021 0.000 2.158 396 E HA 0.063 4.399 4.350 -0.022 0.000 0.191 396 E C 2.021 178.622 176.600 0.003 0.000 0.982 396 E CA 1.492 57.892 56.400 -0.001 0.000 0.823 396 E CB -1.116 28.584 29.700 0.001 0.000 0.766 396 E HN 0.814 nan 8.360 nan 0.000 0.468 397 E N 1.224 121.412 120.200 -0.020 0.000 2.216 397 E HA -0.070 4.267 4.350 -0.022 0.000 0.192 397 E C 2.098 178.699 176.600 0.001 0.000 0.988 397 E CA 1.116 57.510 56.400 -0.010 0.000 0.834 397 E CB -0.464 29.216 29.700 -0.032 0.000 0.772 397 E HN 0.591 nan 8.360 nan 0.000 0.479 398 K N 0.391 120.753 120.400 -0.063 0.000 2.025 398 K HA -0.054 4.252 4.320 -0.022 0.000 0.207 398 K C 2.666 179.362 176.600 0.160 0.000 1.049 398 K CA 1.430 57.700 56.287 -0.028 0.000 0.933 398 K CB -0.034 32.359 32.500 -0.179 0.000 0.714 398 K HN 0.285 nan 8.250 nan 0.000 0.438 399 S N 1.390 117.148 115.700 0.097 0.000 2.382 399 S HA -0.096 4.361 4.470 -0.022 0.000 0.228 399 S C 1.984 176.649 174.600 0.107 0.000 1.027 399 S CA 1.013 59.277 58.200 0.105 0.000 0.991 399 S CB -0.240 63.001 63.200 0.069 0.000 0.823 399 S HN 0.199 nan 8.310 nan 0.000 0.469 400 I N 1.283 121.909 120.570 0.093 0.000 2.179 400 I HA -0.181 3.975 4.170 -0.022 0.000 0.242 400 I C 2.042 178.231 176.117 0.121 0.000 1.088 400 I CA 1.241 62.595 61.300 0.090 0.000 1.357 400 I CB -0.387 37.655 38.000 0.070 0.000 1.051 400 I HN 0.245 nan 8.210 nan 0.000 0.409 401 I N 0.606 121.276 120.570 0.167 0.000 2.226 401 I HA -0.303 3.853 4.170 -0.022 0.000 0.245 401 I C 2.497 178.726 176.117 0.186 0.000 1.100 401 I CA 1.528 62.952 61.300 0.207 0.000 1.374 401 I CB -0.394 37.804 38.000 0.331 0.000 1.057 401 I HN 0.147 nan 8.210 nan 0.000 0.413 402 K N 0.462 120.983 120.400 0.202 0.000 2.002 402 K HA -0.176 4.131 4.320 -0.022 0.000 0.209 402 K C 2.160 178.834 176.600 0.123 0.000 1.048 402 K CA 1.275 57.661 56.287 0.164 0.000 0.930 402 K CB -0.138 32.469 32.500 0.179 0.000 0.714 402 K HN 0.166 nan 8.250 nan 0.000 0.438 403 E N 1.098 121.364 120.200 0.110 0.000 2.085 403 E HA -0.215 4.122 4.350 -0.022 0.000 0.194 403 E C 1.877 178.527 176.600 0.084 0.000 0.994 403 E CA 1.374 57.826 56.400 0.087 0.000 0.801 403 E CB -0.070 29.674 29.700 0.073 0.000 0.743 403 E HN 0.405 nan 8.360 nan 0.000 0.453 404 E N 0.001 120.256 120.200 0.091 0.000 2.152 404 E HA -0.095 4.241 4.350 -0.022 0.000 0.192 404 E C 2.049 178.703 176.600 0.091 0.000 0.983 404 E CA 0.536 56.988 56.400 0.087 0.000 0.818 404 E CB -0.112 29.642 29.700 0.091 0.000 0.758 404 E HN 0.183 nan 8.360 nan 0.000 0.467 405 M N 0.649 120.307 119.600 0.096 0.000 2.254 405 M HA -0.095 4.372 4.480 -0.022 0.000 0.265 405 M C 1.919 178.267 176.300 0.080 0.000 1.066 405 M CA 1.039 56.387 55.300 0.079 0.000 1.123 405 M CB 0.177 32.821 32.600 0.074 0.000 1.388 405 M HN 0.079 nan 8.290 nan 0.000 0.425 406 L N 0.113 121.393 121.223 0.095 0.000 1.994 406 L HA -0.252 4.075 4.340 -0.022 0.000 0.208 406 L C 2.323 179.252 176.870 0.099 0.000 1.071 406 L CA 1.357 56.261 54.840 0.105 0.000 0.745 406 L CB -0.869 41.244 42.059 0.091 0.000 0.892 406 L HN 0.375 nan 8.230 nan 0.000 0.431 407 L N -0.409 120.864 121.223 0.082 0.000 2.013 407 L HA -0.271 4.056 4.340 -0.022 0.000 0.212 407 L C 2.656 179.583 176.870 0.096 0.000 1.073 407 L CA 1.605 56.489 54.840 0.073 0.000 0.753 407 L CB -0.710 41.385 42.059 0.059 0.000 0.890 407 L HN 0.390 nan 8.230 nan 0.000 0.432 408 E N 0.616 120.885 120.200 0.115 0.000 2.033 408 E HA -0.251 4.086 4.350 -0.022 0.000 0.199 408 E C 2.177 178.923 176.600 0.243 0.000 1.011 408 E CA 2.504 59.012 56.400 0.180 0.000 0.815 408 E CB -0.070 29.707 29.700 0.128 0.000 0.755 408 E HN 0.375 nan 8.360 nan 0.000 0.451 409 V N -0.348 119.640 119.914 0.123 0.000 2.548 409 V HA -0.125 3.981 4.120 -0.022 0.000 0.249 409 V C 1.854 178.023 176.094 0.124 0.000 1.055 409 V CA 1.814 64.153 62.300 0.065 0.000 1.065 409 V CB -0.604 31.130 31.823 -0.150 0.000 0.681 409 V HN 0.201 nan 8.190 nan 0.000 0.462 410 N N 1.020 119.808 118.700 0.147 0.000 2.216 410 N HA -0.075 4.652 4.740 -0.022 0.000 0.183 410 N C 2.022 177.579 175.510 0.078 0.000 1.017 410 N CA 1.671 54.813 53.050 0.153 0.000 0.861 410 N CB -0.257 38.313 38.487 0.139 0.000 0.986 410 N HN 0.571 nan 8.380 nan 0.000 0.428 411 R N 0.012 120.545 120.500 0.055 0.000 2.073 411 R HA -0.049 4.278 4.340 -0.022 0.000 0.234 411 R C 1.999 178.247 176.300 -0.086 0.000 1.134 411 R CA 1.141 57.217 56.100 -0.041 0.000 0.952 411 R CB -0.424 29.824 30.300 -0.087 0.000 0.850 411 R HN 0.171 nan 8.270 nan 0.000 0.433 412 F N 0.775 120.726 119.950 0.001 0.000 2.269 412 F HA -0.108 4.405 4.527 -0.022 0.000 0.301 412 F C 2.503 178.295 175.800 -0.013 0.000 1.082 412 F CA 0.968 58.983 58.000 0.025 0.000 1.360 412 F CB -0.362 38.663 39.000 0.042 0.000 1.041 412 F HN 0.098 nan 8.300 nan 0.000 0.512 413 A N 0.284 123.161 122.820 0.096 0.000 1.986 413 A HA -0.197 4.109 4.320 -0.022 0.000 0.220 413 A C 2.227 179.790 177.584 -0.036 0.000 1.171 413 A CA 1.503 53.526 52.037 -0.023 0.000 0.640 413 A CB -1.072 17.965 19.000 0.062 0.000 0.811 413 A HN 0.425 nan 8.150 nan 0.000 0.451 414 L N -0.967 120.286 121.223 0.049 0.000 2.042 414 L HA -0.253 4.073 4.340 -0.022 0.000 0.210 414 L C 3.069 180.088 176.870 0.248 0.000 1.076 414 L CA 1.217 56.156 54.840 0.165 0.000 0.749 414 L CB -0.530 41.538 42.059 0.016 0.000 0.893 414 L HN 0.453 nan 8.230 nan 0.000 0.432 415 A N -1.165 121.732 122.820 0.128 0.000 1.969 415 A HA -0.210 4.097 4.320 -0.022 0.000 0.218 415 A C 2.527 180.246 177.584 0.225 0.000 1.169 415 A CA 1.824 53.947 52.037 0.144 0.000 0.635 415 A CB -0.552 18.550 19.000 0.170 0.000 0.810 415 A HN 0.394 nan 8.150 nan 0.000 0.445 416 S N -0.948 114.822 115.700 0.116 0.000 2.356 416 S HA -0.209 4.247 4.470 -0.022 0.000 0.223 416 S C 2.044 176.688 174.600 0.074 0.000 1.032 416 S CA 1.462 59.677 58.200 0.025 0.000 1.005 416 S CB -0.610 62.444 63.200 -0.244 0.000 0.867 416 S HN 0.715 nan 8.310 nan 0.000 0.449 417 H N -0.548 118.590 119.070 0.113 0.000 2.353 417 H HA -0.050 4.493 4.556 -0.022 0.000 0.300 417 H C 1.954 177.109 175.328 -0.289 0.000 1.090 417 H CA 1.573 57.598 56.048 -0.039 0.000 1.327 417 H CB -0.883 28.886 29.762 0.012 0.000 1.383 417 H HN 0.525 nan 8.280 nan 0.000 0.508 418 F N 0.865 120.662 119.950 -0.255 0.000 2.084 418 F HA -0.153 4.360 4.527 -0.023 0.000 0.296 418 F C 2.701 178.333 175.800 -0.280 0.000 1.111 418 F CA 0.886 58.600 58.000 -0.478 0.000 1.224 418 F CB -0.521 38.233 39.000 -0.409 0.000 0.991 418 F HN -0.005 nan 8.300 nan 0.000 0.471 419 L N -0.979 120.246 121.223 0.003 0.000 1.990 419 L HA -0.277 4.049 4.340 -0.022 0.000 0.213 419 L C 2.188 178.991 176.870 -0.112 0.000 1.072 419 L CA 2.164 56.930 54.840 -0.123 0.000 0.755 419 L CB -0.566 41.282 42.059 -0.351 0.000 0.889 419 L HN 0.277 nan 8.230 nan 0.000 0.432 420 W N -0.786 120.526 121.300 0.019 0.000 2.467 420 W HA 0.006 4.652 4.660 -0.023 0.000 0.275 420 W C 2.368 178.917 176.519 0.049 0.000 1.239 420 W CA 0.462 57.825 57.345 0.030 0.000 1.266 420 W CB -0.588 28.848 29.460 -0.039 0.000 1.112 420 W HN 0.253 nan 8.180 nan 0.000 0.576 421 G N 0.931 109.703 108.800 -0.048 0.000 2.433 421 G HA2 -0.256 3.691 3.960 -0.022 0.000 0.216 421 G HA3 -0.256 3.691 3.960 -0.022 0.000 0.216 421 G C 1.427 176.420 174.900 0.154 0.000 1.186 421 G CA 1.064 46.054 45.100 -0.183 0.000 0.779 421 G HN 0.152 nan 8.290 nan 0.000 0.543 422 L N -1.202 120.072 121.223 0.085 0.000 2.012 422 L HA -0.098 4.228 4.340 -0.022 0.000 0.210 422 L C 2.634 179.547 176.870 0.073 0.000 1.073 422 L CA 1.651 56.574 54.840 0.138 0.000 0.748 422 L CB -0.527 41.614 42.059 0.136 0.000 0.891 422 L HN 0.480 nan 8.230 nan 0.000 0.431 423 W N 0.469 121.645 121.300 -0.207 0.000 2.321 423 W HA -0.304 4.342 4.660 -0.023 0.000 0.306 423 W C 2.914 179.352 176.519 -0.136 0.000 1.217 423 W CA 1.986 59.046 57.345 -0.475 0.000 1.257 423 W CB -0.203 29.116 29.460 -0.235 0.000 1.145 423 W HN 0.033 nan 8.180 nan 0.000 0.509 424 S N -0.038 115.871 115.700 0.347 0.000 2.402 424 S HA -0.163 4.294 4.470 -0.022 0.000 0.229 424 S C 1.803 176.462 174.600 0.097 0.000 1.021 424 S CA 1.553 59.937 58.200 0.307 0.000 0.974 424 S CB -0.476 63.157 63.200 0.722 0.000 0.800 424 S HN 0.347 nan 8.310 nan 0.000 0.484 425 I N 0.995 121.634 120.570 0.115 0.000 2.142 425 I HA -0.155 4.001 4.170 -0.022 0.000 0.240 425 I C 2.280 178.409 176.117 0.021 0.000 1.078 425 I CA 1.130 62.509 61.300 0.132 0.000 1.343 425 I CB -0.654 37.435 38.000 0.149 0.000 1.046 425 I HN 0.164 nan 8.210 nan 0.000 0.405 426 V N 0.562 120.388 119.914 -0.146 0.000 2.282 426 V HA -0.321 3.786 4.120 -0.022 0.000 0.249 426 V C 2.559 178.428 176.094 -0.375 0.000 1.057 426 V CA 1.790 63.938 62.300 -0.253 0.000 1.032 426 V CB -0.852 30.778 31.823 -0.322 0.000 0.645 426 V HN 0.475 nan 8.190 nan 0.000 0.447 427 Q N -0.211 119.185 119.800 -0.673 0.000 2.135 427 Q HA -0.190 4.137 4.340 -0.022 0.000 0.204 427 Q C 2.464 178.066 176.000 -0.664 0.000 0.981 427 Q CA 1.937 57.185 55.803 -0.924 0.000 0.856 427 Q CB -0.791 26.932 28.738 -1.692 0.000 0.902 427 Q HN 0.688 nan 8.270 nan 0.000 0.425 428 A N 1.277 123.916 122.820 -0.301 0.000 1.908 428 A HA -0.218 4.088 4.320 -0.022 0.000 0.218 428 A C 2.150 179.855 177.584 0.201 0.000 1.181 428 A CA 1.697 53.783 52.037 0.081 0.000 0.627 428 A CB -0.313 18.840 19.000 0.255 0.000 0.818 428 A HN 0.071 nan 8.150 nan 0.000 0.445 429 K N 0.224 120.738 120.400 0.189 0.000 2.002 429 K HA -0.101 4.205 4.320 -0.022 0.000 0.209 429 K C 1.731 178.341 176.600 0.017 0.000 1.048 429 K CA 2.000 58.355 56.287 0.113 0.000 0.930 429 K CB -0.481 31.947 32.500 -0.119 0.000 0.714 429 K HN 0.767 nan 8.250 nan 0.000 0.438 430 I N -3.314 117.205 120.570 -0.084 0.000 4.181 430 I HA 0.213 4.369 4.170 -0.022 0.000 0.331 430 I C 0.680 176.745 176.117 -0.086 0.000 1.312 430 I CA -0.334 60.914 61.300 -0.086 0.000 1.146 430 I CB 0.565 38.497 38.000 -0.114 0.000 1.074 430 I HN -0.186 nan 8.210 nan 0.000 0.402 431 S N 1.226 116.842 115.700 -0.140 0.000 2.586 431 S HA 0.314 4.771 4.470 -0.022 0.000 0.274 431 S C 1.216 175.840 174.600 0.040 0.000 1.281 431 S CA 0.106 58.247 58.200 -0.098 0.000 1.035 431 S CB 1.211 64.250 63.200 -0.268 0.000 0.962 431 S HN 0.492 nan 8.310 nan 0.000 0.512 432 S N 4.149 119.889 115.700 0.066 0.000 2.470 432 S HA 0.221 4.678 4.470 -0.022 0.000 0.222 432 S C 0.672 175.347 174.600 0.125 0.000 1.024 432 S CA -0.212 58.041 58.200 0.088 0.000 0.931 432 S CB -0.666 62.570 63.200 0.059 0.000 0.791 432 S HN 0.707 nan 8.310 nan 0.000 0.513 433 I N 2.856 123.519 120.570 0.154 0.000 2.919 433 I HA -0.069 4.087 4.170 -0.022 0.000 0.303 433 I C 0.818 177.050 176.117 0.192 0.000 1.221 433 I CA 0.496 61.889 61.300 0.154 0.000 1.444 433 I CB 0.249 38.356 38.000 0.179 0.000 1.331 433 I HN 0.357 nan 8.210 nan 0.000 0.572 434 E N 6.714 126.951 120.200 0.061 0.000 1.944 434 E HA 0.210 4.546 4.350 -0.022 0.000 0.272 434 E C -1.248 175.391 176.600 0.066 0.000 1.195 434 E CA -0.061 56.354 56.400 0.024 0.000 0.926 434 E CB 0.289 29.873 29.700 -0.194 0.000 1.051 434 E HN 0.382 nan 8.360 nan 0.000 0.404 435 F N 1.847 121.813 119.950 0.027 0.000 2.654 435 F HA 0.352 4.866 4.527 -0.022 0.000 0.314 435 F C -0.021 175.715 175.800 -0.107 0.000 1.116 435 F CA -0.725 57.221 58.000 -0.091 0.000 1.017 435 F CB 1.540 40.174 39.000 -0.610 0.000 1.285 435 F HN 0.285 nan 8.300 nan 0.000 0.448 436 G N 4.563 113.021 108.800 -0.570 0.000 2.916 436 G HA2 0.064 4.011 3.960 -0.022 0.000 0.280 436 G HA3 0.064 4.011 3.960 -0.022 0.000 0.280 436 G C 0.166 174.911 174.900 -0.260 0.000 0.758 436 G CA 0.049 44.934 45.100 -0.358 0.000 1.993 436 G HN 0.747 nan 8.290 nan 0.000 0.564 437 Y N 1.438 121.829 120.300 0.152 0.000 2.165 437 Y HA -0.189 4.347 4.550 -0.023 0.000 0.286 437 Y C 2.799 178.830 175.900 0.218 0.000 1.155 437 Y CA 1.341 59.606 58.100 0.277 0.000 1.164 437 Y CB -0.078 38.529 38.460 0.245 0.000 0.978 437 Y HN 0.356 nan 8.280 nan 0.000 0.513 438 M N -0.454 119.316 119.600 0.283 0.000 2.175 438 M HA -0.178 4.289 4.480 -0.022 0.000 0.264 438 M C 1.379 177.802 176.300 0.205 0.000 1.063 438 M CA 1.380 56.798 55.300 0.196 0.000 1.119 438 M CB -0.966 31.671 32.600 0.063 0.000 1.377 438 M HN 0.211 nan 8.290 nan 0.000 0.415 439 D N -0.749 119.778 120.400 0.212 0.000 2.178 439 D HA -0.165 4.462 4.640 -0.022 0.000 0.202 439 D C 1.852 178.362 176.300 0.350 0.000 0.974 439 D CA 0.983 55.143 54.000 0.266 0.000 0.841 439 D CB -0.346 40.597 40.800 0.238 0.000 0.953 439 D HN 0.366 nan 8.370 nan 0.000 0.478 440 Y N 1.543 121.870 120.300 0.045 0.000 2.163 440 Y HA -0.081 4.455 4.550 -0.022 0.000 0.288 440 Y C 2.236 178.108 175.900 -0.045 0.000 1.136 440 Y CA 1.408 59.289 58.100 -0.365 0.000 1.147 440 Y CB -0.496 37.692 38.460 -0.453 0.000 0.987 440 Y HN -0.059 nan 8.280 nan 0.000 0.509 441 A N 0.077 122.971 122.820 0.123 0.000 1.892 441 A HA -0.319 3.987 4.320 -0.022 0.000 0.218 441 A C 2.167 179.878 177.584 0.211 0.000 1.188 441 A CA 2.203 54.331 52.037 0.152 0.000 0.631 441 A CB -1.010 18.167 19.000 0.295 0.000 0.822 441 A HN 0.551 nan 8.150 nan 0.000 0.447 442 Q N -0.321 119.617 119.800 0.229 0.000 2.084 442 Q HA -0.030 4.296 4.340 -0.022 0.000 0.202 442 Q C 2.054 178.176 176.000 0.204 0.000 0.978 442 Q CA 2.134 58.099 55.803 0.270 0.000 0.844 442 Q CB -0.660 28.216 28.738 0.229 0.000 0.898 442 Q HN 0.578 nan 8.270 nan 0.000 0.426 443 A N 0.263 123.158 122.820 0.125 0.000 1.940 443 A HA -0.204 4.102 4.320 -0.022 0.000 0.219 443 A C 2.010 179.576 177.584 -0.030 0.000 1.176 443 A CA 1.579 53.681 52.037 0.108 0.000 0.631 443 A CB -0.428 18.701 19.000 0.215 0.000 0.814 443 A HN 0.217 nan 8.150 nan 0.000 0.446 444 R N -1.182 119.169 120.500 -0.248 0.000 2.073 444 R HA 0.009 4.336 4.340 -0.022 0.000 0.229 444 R C 1.770 177.884 176.300 -0.310 0.000 1.120 444 R CA 1.137 57.041 56.100 -0.327 0.000 0.967 444 R CB -1.251 28.735 30.300 -0.523 0.000 0.862 444 R HN 0.597 nan 8.270 nan 0.000 0.436 445 F N 1.615 121.516 119.950 -0.081 0.000 2.171 445 F HA -0.147 4.366 4.527 -0.023 0.000 0.300 445 F C 2.001 177.820 175.800 0.033 0.000 1.090 445 F CA 1.265 59.220 58.000 -0.075 0.000 1.293 445 F CB -0.354 38.636 39.000 -0.016 0.000 1.013 445 F HN 0.004 nan 8.300 nan 0.000 0.486 446 D N 0.122 120.663 120.400 0.235 0.000 2.123 446 D HA -0.166 4.461 4.640 -0.022 0.000 0.196 446 D C 2.351 178.693 176.300 0.069 0.000 0.992 446 D CA 1.531 55.651 54.000 0.201 0.000 0.833 446 D CB -0.597 40.292 40.800 0.149 0.000 0.954 446 D HN 0.239 nan 8.370 nan 0.000 0.455 447 A N -0.161 122.584 122.820 -0.126 0.000 1.930 447 A HA -0.176 4.130 4.320 -0.022 0.000 0.217 447 A C 2.139 179.443 177.584 -0.467 0.000 1.175 447 A CA 1.068 52.890 52.037 -0.358 0.000 0.627 447 A CB -0.952 17.703 19.000 -0.574 0.000 0.815 447 A HN 0.316 nan 8.150 nan 0.000 0.443 448 Y N -0.037 119.902 120.300 -0.602 0.000 2.030 448 Y HA -0.308 4.229 4.550 -0.022 0.000 0.274 448 Y C 1.948 177.667 175.900 -0.301 0.000 1.153 448 Y CA 2.408 60.273 58.100 -0.391 0.000 1.115 448 Y CB -0.694 37.505 38.460 -0.435 0.000 0.969 448 Y HN 0.279 nan 8.280 nan 0.000 0.488 449 F N -0.492 119.459 119.950 0.001 0.000 2.161 449 F HA -0.227 4.286 4.527 -0.022 0.000 0.300 449 F C 2.807 178.541 175.800 -0.110 0.000 1.089 449 F CA 1.924 59.872 58.000 -0.086 0.000 1.282 449 F CB -1.139 37.856 39.000 -0.008 0.000 1.010 449 F HN 0.340 nan 8.300 nan 0.000 0.485 450 H N 0.231 119.296 119.070 -0.008 0.000 2.357 450 H HA -0.170 4.373 4.556 -0.023 0.000 0.301 450 H C 2.196 177.446 175.328 -0.130 0.000 1.082 450 H CA 1.909 57.921 56.048 -0.059 0.000 1.342 450 H CB -0.043 29.673 29.762 -0.077 0.000 1.389 450 H HN 0.323 nan 8.280 nan 0.000 0.511 451 Q N 1.136 120.869 119.800 -0.110 0.000 2.119 451 Q HA -0.075 4.251 4.340 -0.022 0.000 0.201 451 Q C 2.285 178.150 176.000 -0.225 0.000 0.972 451 Q CA 1.442 57.139 55.803 -0.177 0.000 0.847 451 Q CB 0.070 28.720 28.738 -0.147 0.000 0.903 451 Q HN 0.342 nan 8.270 nan 0.000 0.433 452 K N -0.163 120.067 120.400 -0.283 0.000 2.063 452 K HA -0.143 4.164 4.320 -0.022 0.000 0.208 452 K C 2.269 178.773 176.600 -0.160 0.000 1.048 452 K CA 1.537 57.679 56.287 -0.242 0.000 0.928 452 K CB -0.136 32.204 32.500 -0.266 0.000 0.713 452 K HN 0.196 nan 8.250 nan 0.000 0.442 453 R N 1.029 121.433 120.500 -0.161 0.000 2.073 453 R HA -0.133 4.193 4.340 -0.022 0.000 0.234 453 R C 2.321 178.511 176.300 -0.184 0.000 1.134 453 R CA 1.433 57.438 56.100 -0.158 0.000 0.952 453 R CB -0.228 29.962 30.300 -0.184 0.000 0.850 453 R HN 0.126 nan 8.270 nan 0.000 0.433 454 K N 0.615 120.862 120.400 -0.255 0.000 2.074 454 K HA -0.126 4.181 4.320 -0.022 0.000 0.209 454 K C 1.989 178.516 176.600 -0.121 0.000 1.048 454 K CA 1.323 57.492 56.287 -0.196 0.000 0.926 454 K CB -0.039 32.337 32.500 -0.206 0.000 0.713 454 K HN 0.143 nan 8.250 nan 0.000 0.444 455 L N -1.378 119.775 121.223 -0.117 0.000 2.375 455 L HA 0.108 4.435 4.340 -0.022 0.000 0.215 455 L C 1.106 177.935 176.870 -0.069 0.000 1.108 455 L CA 0.468 55.260 54.840 -0.081 0.000 0.830 455 L CB 0.100 42.108 42.059 -0.085 0.000 0.959 455 L HN 0.481 nan 8.230 nan 0.000 0.457 456 G N 1.060 109.813 108.800 -0.078 0.000 2.149 456 G HA2 -0.222 3.725 3.960 -0.022 0.000 0.235 456 G HA3 -0.222 3.725 3.960 -0.022 0.000 0.235 456 G C 0.163 175.031 174.900 -0.052 0.000 1.018 456 G CA 0.240 45.305 45.100 -0.059 0.000 0.728 456 G HN 0.245 nan 8.290 nan 0.000 0.508 457 V N 0.000 119.874 119.914 -0.066 0.000 2.409 457 V HA 0.000 4.107 4.120 -0.022 0.000 0.244 457 V CA 0.000 62.264 62.300 -0.060 0.000 1.235 457 V CB 0.000 31.775 31.823 -0.080 0.000 1.184 457 V HN 0.000 nan 8.190 nan 0.000 0.556