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 3kc3_1_A DATA FIRST_RESID 43 DATA SEQUENCE FPQFHVKSGL QIKKNAIIDD YKVTSQVLGL GINGKVLQIF NKRTQEKFAL DATA SEQUENCE KMLQDCPKAR REVELHWRAS QCPHIVRIVD VYENLYAGRK CLLIVMECLD DATA SEQUENCE GGELFSRIQD RXXXAFTERE ASEIMKSIGE AIQYLHSINI AHRDVKPENL DATA SEQUENCE LYTSKRPNAI LKLTDFGFAK ETTXXXXXXX XXXXPYYVAP EVLGPEKYDK DATA SEQUENCE SCDMWSLGVI MYILLCGYPP FYSNHXXXIS PGMKTRIRMG QYEFPNPEWS DATA SEQUENCE EVSEEVKMLI RNLLKTEPTQ RMTITEFMNH PWIMQSTKVP QTPLHTSRVL DATA SEQUENCE KEDKE 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 43 F HA 0.000 nan 4.527 nan 0.000 0.279 43 F C 0.000 175.838 175.800 0.064 0.000 0.967 43 F CA 0.000 58.030 58.000 0.050 0.000 1.383 43 F CB 0.000 39.027 39.000 0.045 0.000 1.145 44 P HA -0.065 nan 4.420 nan 0.000 0.258 44 P C -0.433 176.814 177.300 -0.088 0.000 1.128 44 P CA 0.700 63.639 63.100 -0.269 0.000 0.760 44 P CB 0.552 32.098 31.700 -0.258 0.000 0.715 45 Q N 1.348 121.111 119.800 -0.063 0.000 2.579 45 Q HA 0.117 4.457 4.340 -0.000 0.000 0.198 45 Q C 0.968 176.962 176.000 -0.011 0.000 0.769 45 Q CA -0.074 55.742 55.803 0.020 0.000 0.861 45 Q CB -0.278 28.500 28.738 0.066 0.000 1.227 45 Q HN 0.358 nan 8.270 nan 0.000 0.615 46 F N 3.056 122.908 119.950 -0.164 0.000 2.697 46 F HA -0.040 4.486 4.527 -0.000 0.000 0.298 46 F C 0.997 176.680 175.800 -0.194 0.000 1.308 46 F CA 0.670 58.587 58.000 -0.138 0.000 1.447 46 F CB -0.086 38.840 39.000 -0.123 0.000 1.082 46 F HN 0.192 nan 8.300 nan 0.000 0.517 47 H N -1.231 117.879 119.070 0.065 0.000 2.539 47 H HA 0.207 4.763 4.556 -0.000 0.000 0.267 47 H C 0.304 175.598 175.328 -0.057 0.000 0.982 47 H CA 0.185 56.246 56.048 0.022 0.000 1.146 47 H CB -0.046 29.720 29.762 0.006 0.000 1.382 47 H HN -0.066 nan 8.280 nan 0.000 0.577 48 V N 2.524 122.393 119.914 -0.076 0.000 2.311 48 V HA 0.181 4.300 4.120 -0.000 0.000 0.275 48 V C 0.162 176.063 176.094 -0.321 0.000 1.022 48 V CA -0.574 61.648 62.300 -0.129 0.000 0.830 48 V CB 1.526 33.303 31.823 -0.077 0.000 1.012 48 V HN 0.038 nan 8.190 nan 0.000 0.452 49 K N 3.243 123.518 120.400 -0.209 0.000 2.328 49 K HA 0.600 4.920 4.320 -0.000 0.000 0.246 49 K C 0.202 176.777 176.600 -0.042 0.000 0.955 49 K CA -0.442 55.712 56.287 -0.221 0.000 0.817 49 K CB 1.923 34.293 32.500 -0.217 0.000 1.208 49 K HN 0.657 nan 8.250 nan 0.000 0.432 50 S N 0.906 116.612 115.700 0.009 0.000 2.566 50 S HA 0.320 4.789 4.470 -0.000 0.000 0.280 50 S C 0.647 175.400 174.600 0.255 0.000 1.343 50 S CA 0.098 58.360 58.200 0.103 0.000 1.036 50 S CB 0.252 63.519 63.200 0.111 0.000 0.866 50 S HN 0.660 nan 8.310 nan 0.000 0.526 51 G N 0.606 109.501 108.800 0.158 0.000 2.563 51 G HA2 0.475 4.435 3.960 -0.000 0.000 0.283 51 G HA3 0.475 4.435 3.960 -0.000 0.000 0.283 51 G C -0.776 174.074 174.900 -0.082 0.000 1.309 51 G CA -0.857 44.322 45.100 0.131 0.000 1.022 51 G HN 0.879 nan 8.290 nan 0.000 0.501 52 L N 0.018 120.943 121.223 -0.497 0.000 2.257 52 L HA 0.384 4.724 4.340 -0.000 0.000 0.290 52 L C -0.132 176.423 176.870 -0.525 0.000 1.044 52 L CA -0.573 53.671 54.840 -0.993 0.000 0.810 52 L CB 1.307 42.501 42.059 -1.442 0.000 1.193 52 L HN 0.260 nan 8.230 nan 0.000 0.425 53 Q N 5.386 124.937 119.800 -0.416 0.000 2.296 53 Q HA 0.359 4.699 4.340 -0.000 0.000 0.257 53 Q C -0.666 175.141 176.000 -0.322 0.000 0.942 53 Q CA -0.230 55.406 55.803 -0.279 0.000 0.939 53 Q CB 1.281 29.901 28.738 -0.197 0.000 1.198 53 Q HN 0.635 nan 8.270 nan 0.000 0.429 54 I N 4.306 124.711 120.570 -0.275 0.000 2.363 54 I HA 0.076 4.245 4.170 -0.000 0.000 0.292 54 I C 0.687 176.661 176.117 -0.240 0.000 1.075 54 I CA -0.209 60.931 61.300 -0.266 0.000 1.333 54 I CB 0.258 38.143 38.000 -0.191 0.000 1.415 54 I HN 0.250 nan 8.210 nan 0.000 0.502 55 K N 6.090 126.281 120.400 -0.347 0.000 2.485 55 K HA 0.030 4.350 4.320 -0.000 0.000 0.277 55 K C 0.673 177.210 176.600 -0.105 0.000 0.990 55 K CA -0.132 55.978 56.287 -0.295 0.000 0.994 55 K CB 1.048 33.187 32.500 -0.601 0.000 0.906 55 K HN 0.391 nan 8.250 nan 0.000 0.488 56 K N 1.315 121.711 120.400 -0.006 0.000 2.391 56 K HA 0.008 4.327 4.320 -0.000 0.000 0.197 56 K C 0.389 177.054 176.600 0.109 0.000 1.087 56 K CA 0.226 56.544 56.287 0.053 0.000 1.012 56 K CB -0.129 32.380 32.500 0.015 0.000 0.925 56 K HN 0.746 nan 8.250 nan 0.000 0.547 57 N N 1.784 120.562 118.700 0.129 0.000 2.374 57 N HA -0.029 4.711 4.740 -0.000 0.000 0.241 57 N C -0.200 175.399 175.510 0.148 0.000 1.262 57 N CA 0.175 53.302 53.050 0.127 0.000 0.880 57 N CB 0.708 39.264 38.487 0.115 0.000 1.105 57 N HN -0.086 nan 8.380 nan 0.000 0.438 58 A N 2.031 124.885 122.820 0.058 0.000 2.462 58 A HA 0.119 4.439 4.320 -0.000 0.000 0.243 58 A C 1.563 179.080 177.584 -0.112 0.000 1.076 58 A CA -0.623 51.411 52.037 -0.005 0.000 0.773 58 A CB -0.113 18.888 19.000 0.002 0.000 1.010 58 A HN 0.879 nan 8.150 nan 0.000 0.493 59 I N 2.770 123.160 120.570 -0.300 0.000 2.264 59 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 59 I C 2.081 178.083 176.117 -0.191 0.000 1.111 59 I CA 2.003 62.974 61.300 -0.549 0.000 1.382 59 I CB -0.087 37.519 38.000 -0.656 0.000 1.060 59 I HN 0.838 nan 8.210 nan 0.000 0.418 60 I N -1.778 118.734 120.570 -0.097 0.000 2.657 60 I HA -0.254 3.915 4.170 -0.000 0.000 0.261 60 I C 1.492 177.588 176.117 -0.034 0.000 1.212 60 I CA 1.299 62.581 61.300 -0.029 0.000 1.453 60 I CB -0.944 37.053 38.000 -0.005 0.000 1.092 60 I HN 0.155 nan 8.210 nan 0.000 0.452 61 D N 2.101 122.473 120.400 -0.046 0.000 2.190 61 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 61 D C 1.546 177.795 176.300 -0.085 0.000 0.992 61 D CA 1.535 55.509 54.000 -0.042 0.000 0.854 61 D CB -0.105 40.684 40.800 -0.019 0.000 0.936 61 D HN 0.573 nan 8.370 nan 0.000 0.462 62 D N -2.144 118.169 120.400 -0.145 0.000 2.454 62 D HA 0.052 4.692 4.640 -0.000 0.000 0.219 62 D C -0.092 175.880 176.300 -0.547 0.000 1.081 62 D CA 0.178 53.959 54.000 -0.366 0.000 0.867 62 D CB 0.631 41.168 40.800 -0.439 0.000 1.054 62 D HN 0.222 nan 8.370 nan 0.000 0.500 63 Y N 0.360 120.629 120.300 -0.052 0.000 2.545 63 Y HA 0.321 4.871 4.550 -0.001 0.000 0.348 63 Y C 0.147 176.063 175.900 0.028 0.000 1.002 63 Y CA -1.238 56.860 58.100 -0.004 0.000 1.039 63 Y CB 1.939 40.367 38.460 -0.053 0.000 1.271 63 Y HN -0.436 nan 8.280 nan 0.000 0.467 64 K N 1.947 122.504 120.400 0.262 0.000 2.264 64 K HA 0.511 4.831 4.320 -0.000 0.000 0.277 64 K C -1.460 175.276 176.600 0.227 0.000 1.067 64 K CA -0.404 56.006 56.287 0.206 0.000 0.900 64 K CB 0.610 33.225 32.500 0.193 0.000 1.124 64 K HN 0.567 nan 8.250 nan 0.000 0.469 65 V N 5.573 125.566 119.914 0.132 0.000 2.326 65 V HA -0.008 4.112 4.120 -0.000 0.000 0.249 65 V C 1.041 177.198 176.094 0.104 0.000 1.114 65 V CA -0.342 62.011 62.300 0.087 0.000 1.028 65 V CB -0.195 31.638 31.823 0.016 0.000 1.170 65 V HN 0.968 nan 8.190 nan 0.000 0.494 66 T N 2.350 117.001 114.554 0.162 0.000 2.652 66 T HA 0.084 4.434 4.350 -0.000 0.000 0.319 66 T C 1.262 176.013 174.700 0.085 0.000 1.029 66 T CA 0.333 62.522 62.100 0.149 0.000 0.990 66 T CB 1.003 70.018 68.868 0.245 0.000 1.098 66 T HN 0.673 nan 8.240 nan 0.000 0.520 67 S N -1.428 114.320 115.700 0.080 0.000 2.505 67 S HA 0.165 4.635 4.470 -0.000 0.000 0.216 67 S C 0.912 175.542 174.600 0.049 0.000 1.018 67 S CA -0.380 57.852 58.200 0.053 0.000 0.911 67 S CB -0.522 62.708 63.200 0.049 0.000 0.818 67 S HN 0.865 nan 8.310 nan 0.000 0.497 68 Q N 2.270 122.108 119.800 0.064 0.000 2.520 68 Q HA 0.027 4.367 4.340 -0.000 0.000 0.320 68 Q C -1.017 175.003 176.000 0.033 0.000 1.104 68 Q CA 0.106 55.941 55.803 0.054 0.000 1.062 68 Q CB 0.176 28.959 28.738 0.074 0.000 1.005 68 Q HN 0.268 nan 8.270 nan 0.000 0.390 69 V N 7.248 127.179 119.914 0.029 0.000 2.432 69 V HA -0.013 4.107 4.120 -0.000 0.000 0.271 69 V C 1.264 177.372 176.094 0.023 0.000 1.046 69 V CA 0.048 62.361 62.300 0.022 0.000 0.945 69 V CB 1.081 32.919 31.823 0.025 0.000 0.992 69 V HN 0.869 nan 8.190 nan 0.000 0.471 70 L N 4.048 125.280 121.223 0.016 0.000 2.068 70 L HA 0.292 4.632 4.340 -0.000 0.000 0.204 70 L C 1.147 178.034 176.870 0.028 0.000 1.076 70 L CA 1.236 56.087 54.840 0.018 0.000 0.753 70 L CB -0.071 41.992 42.059 0.007 0.000 0.910 70 L HN 0.775 nan 8.230 nan 0.000 0.439 71 G N -1.822 106.996 108.800 0.029 0.000 2.739 71 G HA2 0.423 4.383 3.960 -0.000 0.000 0.292 71 G HA3 0.423 4.383 3.960 -0.000 0.000 0.292 71 G C -0.205 174.717 174.900 0.037 0.000 1.444 71 G CA -0.609 44.513 45.100 0.038 0.000 1.144 71 G HN -0.116 nan 8.290 nan 0.000 0.550 72 L N 2.414 123.661 121.223 0.039 0.000 1.989 72 L HA 0.204 4.544 4.340 -0.000 0.000 0.211 72 L C 2.237 179.130 176.870 0.040 0.000 1.071 72 L CA 2.502 57.364 54.840 0.037 0.000 0.749 72 L CB -1.075 41.008 42.059 0.040 0.000 0.890 72 L HN 1.217 nan 8.230 nan 0.000 0.431 73 G N -0.738 108.093 108.800 0.051 0.000 2.692 73 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.248 73 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.248 73 G C -0.165 174.767 174.900 0.053 0.000 1.340 73 G CA 0.027 45.162 45.100 0.058 0.000 0.896 73 G HN 0.304 nan 8.290 nan 0.000 0.570 74 I N 0.177 120.773 120.570 0.043 0.000 3.223 74 I HA 0.336 4.506 4.170 -0.000 0.000 0.317 74 I C 1.449 177.554 176.117 -0.020 0.000 1.050 74 I CA 0.221 61.522 61.300 0.003 0.000 1.069 74 I CB 0.857 38.819 38.000 -0.065 0.000 1.406 74 I HN 0.998 nan 8.210 nan 0.000 0.596 75 N N 1.613 120.281 118.700 -0.052 0.000 2.732 75 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 75 N C 0.171 175.670 175.510 -0.017 0.000 1.097 75 N CA 0.631 53.654 53.050 -0.045 0.000 0.812 75 N CB -1.065 37.392 38.487 -0.048 0.000 1.148 75 N HN 1.004 nan 8.380 nan 0.000 0.572 76 G N -1.086 107.711 108.800 -0.005 0.000 1.937 76 G HA2 0.027 3.987 3.960 -0.000 0.000 0.075 76 G HA3 0.027 3.987 3.960 -0.000 0.000 0.075 76 G C -1.184 173.720 174.900 0.007 0.000 2.264 76 G CA 0.010 45.110 45.100 0.000 0.000 1.288 76 G HN 0.397 nan 8.290 nan 0.000 0.396 77 K N -1.575 118.827 120.400 0.003 0.000 2.809 77 K HA 0.628 4.947 4.320 -0.000 0.000 0.293 77 K C -1.732 174.871 176.600 0.004 0.000 1.061 77 K CA -0.605 55.687 56.287 0.008 0.000 0.837 77 K CB 2.071 34.574 32.500 0.005 0.000 1.524 77 K HN 0.662 nan 8.250 nan 0.000 0.370 78 V N 2.335 122.254 119.914 0.009 0.000 2.419 78 V HA 0.398 4.518 4.120 -0.000 0.000 0.287 78 V C -1.021 175.069 176.094 -0.006 0.000 1.017 78 V CA -0.715 61.588 62.300 0.004 0.000 0.844 78 V CB 0.936 32.772 31.823 0.022 0.000 1.011 78 V HN 0.465 nan 8.190 nan 0.000 0.429 79 L N 3.488 124.697 121.223 -0.024 0.000 2.343 79 L HA 0.634 4.974 4.340 -0.000 0.000 0.275 79 L C 0.053 176.894 176.870 -0.049 0.000 1.056 79 L CA -0.679 54.145 54.840 -0.027 0.000 0.804 79 L CB 1.419 43.459 42.059 -0.031 0.000 1.203 79 L HN 0.610 nan 8.230 nan 0.000 0.440 80 Q N 3.687 123.455 119.800 -0.053 0.000 2.261 80 Q HA 0.627 4.967 4.340 -0.000 0.000 0.252 80 Q C -0.846 175.059 176.000 -0.159 0.000 0.915 80 Q CA -0.217 55.507 55.803 -0.133 0.000 0.915 80 Q CB 1.337 30.002 28.738 -0.123 0.000 1.204 80 Q HN 0.576 nan 8.270 nan 0.000 0.421 81 I N -0.664 119.748 120.570 -0.264 0.000 3.174 81 I HA 0.687 4.857 4.170 -0.000 0.000 0.313 81 I C -1.509 174.461 176.117 -0.245 0.000 1.155 81 I CA -1.366 59.864 61.300 -0.116 0.000 0.977 81 I CB 1.974 39.938 38.000 -0.059 0.000 1.248 81 I HN 0.581 nan 8.210 nan 0.000 0.453 82 F N 1.721 121.825 119.950 0.256 0.000 2.539 82 F HA 0.372 4.898 4.527 -0.001 0.000 0.318 82 F C 0.267 176.293 175.800 0.375 0.000 1.135 82 F CA -0.653 57.528 58.000 0.301 0.000 0.915 82 F CB 1.516 40.616 39.000 0.166 0.000 1.176 82 F HN 0.519 nan 8.300 nan 0.000 0.440 83 N N 4.105 123.177 118.700 0.621 0.000 2.414 83 N HA -0.030 4.709 4.740 -0.000 0.000 0.268 83 N C 0.982 176.586 175.510 0.157 0.000 1.286 83 N CA 0.452 53.663 53.050 0.269 0.000 0.896 83 N CB 0.765 39.453 38.487 0.335 0.000 1.093 83 N HN 0.750 nan 8.380 nan 0.000 0.480 84 K N 2.945 123.347 120.400 0.004 0.000 2.020 84 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 84 K C 1.566 178.173 176.600 0.012 0.000 1.050 84 K CA 1.455 57.748 56.287 0.010 0.000 0.929 84 K CB -0.022 32.453 32.500 -0.041 0.000 0.714 84 K HN 0.620 nan 8.250 nan 0.000 0.443 85 R N 0.778 121.270 120.500 -0.014 0.000 2.335 85 R HA 0.006 4.346 4.340 -0.000 0.000 0.223 85 R C 0.438 176.759 176.300 0.034 0.000 0.940 85 R CA 1.304 57.406 56.100 0.003 0.000 1.086 85 R CB 0.211 30.502 30.300 -0.015 0.000 1.073 85 R HN 0.185 nan 8.270 nan 0.000 0.504 86 T N -4.422 110.175 114.554 0.071 0.000 3.253 86 T HA 0.128 4.478 4.350 -0.000 0.000 0.299 86 T C 0.339 175.112 174.700 0.122 0.000 0.927 86 T CA -0.360 61.796 62.100 0.094 0.000 0.926 86 T CB 0.443 69.385 68.868 0.124 0.000 1.183 86 T HN 0.066 nan 8.240 nan 0.000 0.557 87 Q N 0.136 120.019 119.800 0.138 0.000 2.204 87 Q HA -0.201 4.139 4.340 -0.000 0.000 0.158 87 Q C 0.187 176.356 176.000 0.282 0.000 0.604 87 Q CA 2.059 57.961 55.803 0.164 0.000 1.414 87 Q CB -1.404 27.389 28.738 0.091 0.000 1.448 87 Q HN 0.932 nan 8.270 nan 0.000 0.905 88 E N 0.692 121.052 120.200 0.267 0.000 2.397 88 E HA 0.282 4.631 4.350 -0.000 0.000 0.254 88 E C -0.052 176.685 176.600 0.228 0.000 1.231 88 E CA -0.208 56.313 56.400 0.202 0.000 0.954 88 E CB 0.591 30.365 29.700 0.123 0.000 1.024 88 E HN 0.101 nan 8.360 nan 0.000 0.481 89 K N 1.399 121.725 120.400 -0.124 0.000 2.270 89 K HA 0.422 4.742 4.320 -0.000 0.000 0.255 89 K C -1.656 174.630 176.600 -0.522 0.000 0.936 89 K CA -0.347 55.778 56.287 -0.270 0.000 0.809 89 K CB 0.677 33.059 32.500 -0.195 0.000 1.131 89 K HN 0.349 nan 8.250 nan 0.000 0.427 90 F N 0.985 120.796 119.950 -0.231 0.000 2.754 90 F HA 0.700 5.227 4.527 -0.000 0.000 0.320 90 F C -0.863 174.808 175.800 -0.215 0.000 1.156 90 F CA -0.905 56.997 58.000 -0.165 0.000 0.950 90 F CB 2.163 41.077 39.000 -0.143 0.000 1.388 90 F HN 0.565 nan 8.300 nan 0.000 0.485 91 A N 1.304 124.171 122.820 0.078 0.000 2.449 91 A HA 0.794 5.114 4.320 -0.000 0.000 0.302 91 A C -2.317 175.232 177.584 -0.058 0.000 1.048 91 A CA -0.558 51.466 52.037 -0.021 0.000 0.708 91 A CB 1.718 20.721 19.000 0.005 0.000 1.274 91 A HN 0.646 nan 8.150 nan 0.000 0.410 92 L N 1.677 122.851 121.223 -0.082 0.000 2.341 92 L HA 0.741 5.081 4.340 -0.000 0.000 0.278 92 L C -0.295 176.540 176.870 -0.058 0.000 1.005 92 L CA -0.217 54.562 54.840 -0.101 0.000 0.818 92 L CB 1.573 43.548 42.059 -0.141 0.000 1.259 92 L HN 0.737 nan 8.230 nan 0.000 0.418 93 K N 5.836 126.210 120.400 -0.044 0.000 2.378 93 K HA 0.640 4.960 4.320 -0.000 0.000 0.252 93 K C -1.764 174.813 176.600 -0.038 0.000 0.931 93 K CA -0.654 55.619 56.287 -0.024 0.000 0.794 93 K CB 1.647 34.158 32.500 0.018 0.000 1.181 93 K HN 0.745 nan 8.250 nan 0.000 0.425 94 M N 5.444 125.016 119.600 -0.048 0.000 2.253 94 M HA 0.410 4.889 4.480 -0.000 0.000 0.314 94 M C -1.175 175.102 176.300 -0.038 0.000 1.019 94 M CA -0.851 54.410 55.300 -0.065 0.000 0.932 94 M CB 1.661 34.190 32.600 -0.118 0.000 1.606 94 M HN 0.449 nan 8.290 nan 0.000 0.430 95 L N 1.915 123.124 121.223 -0.024 0.000 2.362 95 L HA 0.497 4.837 4.340 -0.000 0.000 0.271 95 L C -0.160 176.711 176.870 0.001 0.000 1.002 95 L CA -0.895 53.939 54.840 -0.010 0.000 0.818 95 L CB 2.004 44.059 42.059 -0.007 0.000 1.298 95 L HN 0.646 nan 8.230 nan 0.000 0.420 96 Q N 1.608 121.415 119.800 0.012 0.000 2.361 96 Q HA -0.022 4.318 4.340 -0.000 0.000 0.276 96 Q C -0.453 175.555 176.000 0.014 0.000 1.022 96 Q CA 0.147 55.964 55.803 0.024 0.000 0.898 96 Q CB 0.771 29.525 28.738 0.026 0.000 1.246 96 Q HN 0.425 nan 8.270 nan 0.000 0.410 97 D N 2.132 122.542 120.400 0.017 0.000 2.350 97 D HA 0.242 4.882 4.640 -0.000 0.000 0.249 97 D C -0.963 175.341 176.300 0.006 0.000 1.119 97 D CA -0.037 53.968 54.000 0.008 0.000 0.886 97 D CB 0.342 41.147 40.800 0.009 0.000 1.195 97 D HN 0.651 nan 8.370 nan 0.000 0.437 98 C N 1.828 121.129 119.300 0.001 0.000 3.275 98 C HA 0.373 4.832 4.460 -0.000 0.000 0.340 98 C C -1.760 173.229 174.990 -0.001 0.000 1.366 98 C CA -1.127 57.892 59.018 0.000 0.000 1.227 98 C CB 0.992 28.733 27.740 0.001 0.000 1.512 98 C HN 0.347 nan 8.230 nan 0.000 0.461 99 P HA -0.286 nan 4.420 nan 0.000 0.224 99 P C 1.417 178.719 177.300 0.002 0.000 1.153 99 P CA 2.253 65.354 63.100 0.001 0.000 0.947 99 P CB -0.074 31.627 31.700 0.003 0.000 0.790 100 K N -0.457 119.942 120.400 -0.001 0.000 2.009 100 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 100 K C 2.310 178.907 176.600 -0.005 0.000 1.049 100 K CA 1.899 58.183 56.287 -0.005 0.000 0.929 100 K CB -1.413 31.076 32.500 -0.018 0.000 0.714 100 K HN 0.154 nan 8.250 nan 0.000 0.440 101 A N 1.671 124.487 122.820 -0.007 0.000 1.933 101 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 101 A C 2.135 179.720 177.584 0.003 0.000 1.175 101 A CA 1.283 53.318 52.037 -0.003 0.000 0.628 101 A CB -0.293 18.704 19.000 -0.005 0.000 0.814 101 A HN 0.201 nan 8.150 nan 0.000 0.444 102 R N -0.850 119.650 120.500 -0.001 0.000 2.148 102 R HA -0.030 4.310 4.340 -0.000 0.000 0.227 102 R C 2.247 178.552 176.300 0.008 0.000 1.103 102 R CA 1.249 57.346 56.100 -0.004 0.000 0.983 102 R CB -0.321 29.973 30.300 -0.009 0.000 0.874 102 R HN 0.514 nan 8.270 nan 0.000 0.451 103 R N 0.764 121.273 120.500 0.016 0.000 2.062 103 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 103 R C 2.214 178.543 176.300 0.048 0.000 1.128 103 R CA 1.306 57.425 56.100 0.031 0.000 0.960 103 R CB -0.125 30.193 30.300 0.029 0.000 0.855 103 R HN 0.253 nan 8.270 nan 0.000 0.432 104 E N -0.060 120.168 120.200 0.047 0.000 2.097 104 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 104 E C 1.664 178.322 176.600 0.097 0.000 1.000 104 E CA 1.611 58.063 56.400 0.085 0.000 0.804 104 E CB 0.128 29.871 29.700 0.072 0.000 0.740 104 E HN 0.132 nan 8.360 nan 0.000 0.454 105 V N 0.635 120.584 119.914 0.059 0.000 2.379 105 V HA -0.198 3.921 4.120 -0.000 0.000 0.245 105 V C 2.104 178.241 176.094 0.071 0.000 1.044 105 V CA 2.031 64.359 62.300 0.046 0.000 1.036 105 V CB -0.453 31.365 31.823 -0.008 0.000 0.664 105 V HN 0.255 nan 8.190 nan 0.000 0.453 106 E N 0.090 120.324 120.200 0.056 0.000 2.058 106 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 106 E C 2.194 178.859 176.600 0.108 0.000 0.997 106 E CA 1.499 57.949 56.400 0.083 0.000 0.801 106 E CB -0.200 29.531 29.700 0.052 0.000 0.746 106 E HN 0.484 nan 8.360 nan 0.000 0.450 107 L N -0.485 120.777 121.223 0.064 0.000 1.994 107 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 107 L C 2.581 179.337 176.870 -0.191 0.000 1.071 107 L CA 1.743 56.591 54.840 0.012 0.000 0.745 107 L CB -0.710 41.401 42.059 0.087 0.000 0.892 107 L HN 0.318 nan 8.230 nan 0.000 0.431 108 H N -0.853 117.931 119.070 -0.476 0.000 2.387 108 H HA -0.279 4.277 4.556 -0.001 0.000 0.299 108 H C 2.203 177.311 175.328 -0.366 0.000 1.099 108 H CA 1.740 57.249 56.048 -0.898 0.000 1.315 108 H CB -0.022 29.442 29.762 -0.495 0.000 1.380 108 H HN 0.457 nan 8.280 nan 0.000 0.513 109 W N 2.074 123.300 121.300 -0.124 0.000 2.353 109 W HA -0.210 4.450 4.660 -0.000 0.000 0.319 109 W C 1.965 178.459 176.519 -0.042 0.000 1.207 109 W CA 1.337 58.627 57.345 -0.092 0.000 1.291 109 W CB -0.234 29.177 29.460 -0.082 0.000 1.159 109 W HN 0.219 nan 8.180 nan 0.000 0.478 110 R N 0.479 120.960 120.500 -0.032 0.000 2.119 110 R HA -0.214 4.126 4.340 -0.000 0.000 0.246 110 R C 2.312 178.585 176.300 -0.046 0.000 1.146 110 R CA 1.983 58.041 56.100 -0.071 0.000 0.962 110 R CB -1.359 28.969 30.300 0.046 0.000 0.863 110 R HN 0.257 nan 8.270 nan 0.000 0.442 111 A N 1.041 123.815 122.820 -0.077 0.000 1.969 111 A HA -0.086 4.233 4.320 -0.000 0.000 0.218 111 A C 2.230 179.792 177.584 -0.037 0.000 1.169 111 A CA 1.375 53.431 52.037 0.032 0.000 0.635 111 A CB -0.282 18.622 19.000 -0.161 0.000 0.810 111 A HN 0.282 nan 8.150 nan 0.000 0.445 112 S N 0.326 115.925 115.700 -0.167 0.000 2.440 112 S HA -0.229 4.241 4.470 -0.000 0.000 0.238 112 S C 1.870 176.319 174.600 -0.252 0.000 1.010 112 S CA 1.217 59.306 58.200 -0.184 0.000 0.972 112 S CB -0.379 62.643 63.200 -0.297 0.000 0.774 112 S HN 0.618 nan 8.310 nan 0.000 0.501 113 Q N 0.254 119.869 119.800 -0.308 0.000 2.182 113 Q HA -0.207 4.133 4.340 -0.000 0.000 0.213 113 Q C 1.436 177.209 176.000 -0.379 0.000 1.000 113 Q CA 1.099 56.723 55.803 -0.298 0.000 0.889 113 Q CB -0.984 27.616 28.738 -0.229 0.000 0.932 113 Q HN 0.661 nan 8.270 nan 0.000 0.415 114 C N 2.913 121.908 119.300 -0.508 0.000 2.415 114 C HA 0.206 4.665 4.460 -0.000 0.000 0.369 114 C C -0.887 173.953 174.990 -0.249 0.000 1.279 114 C CA -1.791 56.917 59.018 -0.516 0.000 1.886 114 C CB 0.584 27.998 27.740 -0.543 0.000 2.468 114 C HN 0.295 nan 8.230 nan 0.000 0.553 115 P HA -0.101 nan 4.420 nan 0.000 0.230 115 P C 0.657 177.778 177.300 -0.299 0.000 1.158 115 P CA 1.491 64.439 63.100 -0.254 0.000 0.769 115 P CB -0.133 31.382 31.700 -0.309 0.000 0.807 116 H N -0.860 118.178 119.070 -0.054 0.000 2.529 116 H HA 0.227 4.783 4.556 -0.001 0.000 0.277 116 H C 0.990 176.323 175.328 0.008 0.000 1.004 116 H CA -0.077 55.954 56.048 -0.028 0.000 1.167 116 H CB 0.509 30.254 29.762 -0.029 0.000 1.445 116 H HN 0.156 nan 8.280 nan 0.000 0.554 117 I N 1.093 121.729 120.570 0.109 0.000 2.577 117 I HA 0.071 4.241 4.170 -0.000 0.000 0.305 117 I C 0.588 176.799 176.117 0.158 0.000 0.986 117 I CA -0.821 60.585 61.300 0.177 0.000 1.189 117 I CB 2.492 40.635 38.000 0.239 0.000 1.355 117 I HN -0.211 nan 8.210 nan 0.000 0.476 118 V N 6.086 126.142 119.914 0.236 0.000 2.555 118 V HA 0.220 4.340 4.120 -0.000 0.000 0.286 118 V C 0.645 176.901 176.094 0.271 0.000 1.044 118 V CA -0.382 62.053 62.300 0.225 0.000 1.026 118 V CB 0.683 32.642 31.823 0.226 0.000 0.981 118 V HN 0.729 nan 8.190 nan 0.000 0.480 119 R N 5.433 126.016 120.500 0.139 0.000 2.489 119 R HA 0.322 4.662 4.340 -0.000 0.000 0.287 119 R C -0.201 176.139 176.300 0.066 0.000 1.053 119 R CA -0.136 56.013 56.100 0.082 0.000 1.036 119 R CB 0.417 30.752 30.300 0.058 0.000 0.966 119 R HN 0.759 nan 8.270 nan 0.000 0.432 120 I N 5.285 125.855 120.570 0.000 0.000 2.301 120 I HA -0.020 4.150 4.170 -0.000 0.000 0.292 120 I C 1.199 177.412 176.117 0.159 0.000 1.046 120 I CA -0.239 61.061 61.300 0.000 0.000 1.282 120 I CB 1.556 39.550 38.000 -0.009 0.000 1.409 120 I HN 0.589 nan 8.210 nan 0.000 0.484 121 V N 5.251 125.238 119.914 0.121 0.000 2.407 121 V HA -0.041 4.079 4.120 -0.000 0.000 0.245 121 V C 0.428 176.562 176.094 0.068 0.000 1.041 121 V CA 1.544 63.919 62.300 0.126 0.000 1.040 121 V CB -0.374 31.498 31.823 0.082 0.000 0.671 121 V HN 0.731 nan 8.190 nan 0.000 0.455 122 D N -1.995 118.398 120.400 -0.012 0.000 2.717 122 D HA 0.478 5.118 4.640 -0.000 0.000 0.223 122 D C -1.490 174.722 176.300 -0.146 0.000 1.240 122 D CA -0.084 53.845 54.000 -0.119 0.000 0.801 122 D CB 3.110 43.861 40.800 -0.080 0.000 1.556 122 D HN -0.100 nan 8.370 nan 0.000 0.462 123 V N 2.172 121.915 119.914 -0.285 0.000 2.588 123 V HA 0.436 4.556 4.120 -0.000 0.000 0.304 123 V C -1.074 174.829 176.094 -0.319 0.000 1.042 123 V CA -0.699 61.478 62.300 -0.204 0.000 0.877 123 V CB 1.455 33.160 31.823 -0.197 0.000 0.996 123 V HN 0.412 nan 8.190 nan 0.000 0.425 124 Y N 1.602 121.852 120.300 -0.083 0.000 2.387 124 Y HA 0.528 5.077 4.550 -0.001 0.000 0.336 124 Y C 0.393 176.261 175.900 -0.053 0.000 1.067 124 Y CA -0.669 57.396 58.100 -0.059 0.000 1.114 124 Y CB 1.614 40.052 38.460 -0.036 0.000 1.208 124 Y HN 0.594 nan 8.280 nan 0.000 0.458 125 E N 2.962 123.213 120.200 0.086 0.000 2.113 125 E HA 0.367 4.716 4.350 -0.000 0.000 0.273 125 E C -1.300 175.351 176.600 0.084 0.000 0.924 125 E CA -0.326 56.107 56.400 0.056 0.000 0.764 125 E CB 0.588 30.295 29.700 0.011 0.000 1.104 125 E HN 0.801 nan 8.360 nan 0.000 0.406 126 N N 3.081 121.827 118.700 0.077 0.000 2.416 126 N HA 0.320 5.059 4.740 -0.000 0.000 0.276 126 N C -1.671 173.885 175.510 0.078 0.000 1.261 126 N CA -0.823 52.272 53.050 0.076 0.000 0.790 126 N CB 1.274 39.800 38.487 0.065 0.000 1.554 126 N HN 0.206 nan 8.380 nan 0.000 0.481 127 L N 2.253 123.524 121.223 0.079 0.000 2.276 127 L HA 0.374 4.714 4.340 -0.000 0.000 0.286 127 L C -1.153 175.808 176.870 0.151 0.000 1.061 127 L CA -0.190 54.702 54.840 0.086 0.000 0.807 127 L CB -0.123 41.964 42.059 0.047 0.000 1.177 127 L HN 0.498 nan 8.230 nan 0.000 0.429 128 Y N 3.854 124.153 120.300 -0.000 0.000 2.346 128 Y HA 0.547 5.097 4.550 -0.000 0.000 0.332 128 Y C 0.563 176.463 175.900 -0.001 0.000 0.985 128 Y CA -0.790 57.309 58.100 -0.002 0.000 1.112 128 Y CB 1.576 40.033 38.460 -0.004 0.000 1.170 128 Y HN 0.750 nan 8.280 nan 0.000 0.447 129 A N 4.014 126.518 122.820 -0.527 0.000 2.687 129 A HA 0.010 4.330 4.320 -0.000 0.000 0.299 129 A C 1.707 179.197 177.584 -0.157 0.000 1.497 129 A CA 1.763 53.558 52.037 -0.403 0.000 0.751 129 A CB -2.070 16.626 19.000 -0.507 0.000 1.048 129 A HN 2.494 nan 8.150 nan 0.000 0.464 130 G N -1.658 107.084 108.800 -0.095 0.000 2.320 130 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.242 130 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.242 130 G C 0.263 175.158 174.900 -0.009 0.000 1.033 130 G CA 0.715 45.789 45.100 -0.043 0.000 0.620 130 G HN 1.556 nan 8.290 nan 0.000 0.517 131 R N 1.118 121.624 120.500 0.010 0.000 2.457 131 R HA 0.490 4.830 4.340 -0.000 0.000 0.284 131 R C 0.151 176.485 176.300 0.057 0.000 1.024 131 R CA -0.733 55.389 56.100 0.035 0.000 1.025 131 R CB 0.827 31.156 30.300 0.049 0.000 1.063 131 R HN 0.196 nan 8.270 nan 0.000 0.493 132 K N 1.232 121.657 120.400 0.042 0.000 2.485 132 K HA 0.066 4.386 4.320 -0.000 0.000 0.277 132 K C -0.190 176.441 176.600 0.051 0.000 0.990 132 K CA 0.212 56.525 56.287 0.043 0.000 0.994 132 K CB 0.401 32.917 32.500 0.025 0.000 0.906 132 K HN 0.565 nan 8.250 nan 0.000 0.488 133 C N 2.671 122.002 119.300 0.051 0.000 2.797 133 C HA 0.499 4.959 4.460 -0.000 0.000 0.306 133 C C -0.497 174.509 174.990 0.026 0.000 1.207 133 C CA -0.893 58.149 59.018 0.040 0.000 1.507 133 C CB 1.203 28.971 27.740 0.046 0.000 2.028 133 C HN 0.686 nan 8.230 nan 0.000 0.475 134 L N 3.201 124.431 121.223 0.012 0.000 2.296 134 L HA 0.624 4.963 4.340 -0.000 0.000 0.286 134 L C -0.734 176.139 176.870 0.004 0.000 1.023 134 L CA -0.251 54.594 54.840 0.009 0.000 0.812 134 L CB 0.674 42.730 42.059 -0.005 0.000 1.223 134 L HN 0.422 nan 8.230 nan 0.000 0.421 135 L N 5.185 126.427 121.223 0.033 0.000 2.298 135 L HA 0.540 4.880 4.340 -0.000 0.000 0.284 135 L C -0.397 176.494 176.870 0.035 0.000 1.013 135 L CA -0.434 54.413 54.840 0.011 0.000 0.824 135 L CB 1.755 43.804 42.059 -0.016 0.000 1.221 135 L HN 0.524 nan 8.230 nan 0.000 0.418 136 I N 4.117 124.678 120.570 -0.015 0.000 2.297 136 I HA 0.221 4.390 4.170 -0.000 0.000 0.291 136 I C -0.201 175.882 176.117 -0.057 0.000 1.033 136 I CA -0.631 60.650 61.300 -0.031 0.000 1.253 136 I CB 1.752 39.731 38.000 -0.034 0.000 1.396 136 I HN 0.263 nan 8.210 nan 0.000 0.476 137 V N 7.767 127.641 119.914 -0.066 0.000 2.334 137 V HA 0.297 4.417 4.120 -0.000 0.000 0.267 137 V C 0.297 176.357 176.094 -0.058 0.000 1.040 137 V CA -0.256 61.955 62.300 -0.147 0.000 0.866 137 V CB 0.985 32.638 31.823 -0.284 0.000 1.019 137 V HN 0.688 nan 8.190 nan 0.000 0.468 138 M N 3.597 123.206 119.600 0.014 0.000 2.409 138 M HA 0.384 4.864 4.480 -0.000 0.000 0.329 138 M C 0.537 176.991 176.300 0.257 0.000 1.180 138 M CA -0.380 54.978 55.300 0.097 0.000 1.053 138 M CB 1.307 33.960 32.600 0.089 0.000 1.586 138 M HN 0.793 nan 8.290 nan 0.000 0.461 139 E N 0.571 120.912 120.200 0.236 0.000 2.481 139 E HA -0.007 4.342 4.350 -0.000 0.000 0.263 139 E C -0.809 175.814 176.600 0.037 0.000 0.992 139 E CA -0.438 56.053 56.400 0.151 0.000 0.938 139 E CB 0.421 30.167 29.700 0.077 0.000 0.933 139 E HN 0.607 nan 8.360 nan 0.000 0.453 140 C N 6.092 125.321 119.300 -0.118 0.000 2.373 140 C HA 0.306 4.765 4.460 -0.000 0.000 0.354 140 C C -0.086 174.858 174.990 -0.076 0.000 1.249 140 C CA -0.722 58.237 59.018 -0.099 0.000 1.784 140 C CB -1.108 26.524 27.740 -0.180 0.000 2.408 140 C HN 0.671 nan 8.230 nan 0.000 0.542 141 L N 7.268 128.480 121.223 -0.019 0.000 2.264 141 L HA 0.368 4.708 4.340 -0.000 0.000 0.289 141 L C 0.458 177.333 176.870 0.008 0.000 1.044 141 L CA 0.480 55.323 54.840 0.004 0.000 0.807 141 L CB 1.480 43.556 42.059 0.029 0.000 1.192 141 L HN 0.858 nan 8.230 nan 0.000 0.425 142 D N 0.883 121.290 120.400 0.011 0.000 2.540 142 D HA 0.021 4.660 4.640 -0.000 0.000 0.229 142 D C 1.284 177.608 176.300 0.040 0.000 1.250 142 D CA -0.099 53.913 54.000 0.020 0.000 0.817 142 D CB 0.528 41.328 40.800 -0.001 0.000 1.060 142 D HN 0.497 nan 8.370 nan 0.000 0.508 143 G N -0.039 108.802 108.800 0.069 0.000 2.776 143 G HA2 0.417 4.376 3.960 -0.000 0.000 0.209 143 G HA3 0.417 4.376 3.960 -0.000 0.000 0.209 143 G C 0.936 175.895 174.900 0.100 0.000 1.145 143 G CA 0.149 45.293 45.100 0.073 0.000 0.791 143 G HN 0.770 nan 8.290 nan 0.000 0.530 144 G N -0.563 108.305 108.800 0.114 0.000 2.629 144 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.686 144 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.686 144 G C -0.464 174.527 174.900 0.151 0.000 1.232 144 G CA -0.780 44.389 45.100 0.115 0.000 0.803 144 G HN 0.361 nan 8.290 nan 0.000 0.638 145 E N 0.090 120.348 120.200 0.096 0.000 2.415 145 E HA 0.192 4.541 4.350 -0.000 0.000 0.262 145 E C 1.650 178.288 176.600 0.063 0.000 1.038 145 E CA -0.208 56.224 56.400 0.054 0.000 0.921 145 E CB 0.974 30.709 29.700 0.058 0.000 0.950 145 E HN 0.616 nan 8.360 nan 0.000 0.438 146 L N 3.297 124.459 121.223 -0.101 0.000 1.976 146 L HA -0.269 4.071 4.340 -0.000 0.000 0.223 146 L C 1.637 178.404 176.870 -0.173 0.000 1.081 146 L CA 1.938 56.648 54.840 -0.217 0.000 0.784 146 L CB -0.601 41.104 42.059 -0.589 0.000 0.896 146 L HN 0.680 nan 8.230 nan 0.000 0.438 147 F N -1.001 118.968 119.950 0.032 0.000 2.365 147 F HA -0.130 4.397 4.527 -0.001 0.000 0.300 147 F C 2.407 178.204 175.800 -0.005 0.000 1.090 147 F CA 0.815 58.808 58.000 -0.011 0.000 1.408 147 F CB -0.382 38.611 39.000 -0.012 0.000 1.060 147 F HN 0.110 nan 8.300 nan 0.000 0.534 148 S N -0.024 115.770 115.700 0.156 0.000 2.345 148 S HA -0.181 4.289 4.470 -0.000 0.000 0.219 148 S C 1.982 176.621 174.600 0.065 0.000 1.031 148 S CA 0.978 59.239 58.200 0.102 0.000 0.984 148 S CB -0.265 62.989 63.200 0.090 0.000 0.874 148 S HN 0.182 nan 8.310 nan 0.000 0.451 149 R N 1.645 122.186 120.500 0.069 0.000 2.096 149 R HA -0.056 4.283 4.340 -0.000 0.000 0.240 149 R C 2.008 178.288 176.300 -0.032 0.000 1.139 149 R CA 1.518 57.613 56.100 -0.007 0.000 0.952 149 R CB -0.810 29.435 30.300 -0.091 0.000 0.854 149 R HN 0.318 nan 8.270 nan 0.000 0.436 150 I N 0.765 121.320 120.570 -0.024 0.000 2.163 150 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 150 I C 2.294 178.358 176.117 -0.090 0.000 1.085 150 I CA 1.535 62.752 61.300 -0.138 0.000 1.347 150 I CB -1.347 36.490 38.000 -0.271 0.000 1.044 150 I HN 0.466 nan 8.210 nan 0.000 0.408 151 Q N 1.153 120.943 119.800 -0.017 0.000 2.515 151 Q HA -0.192 4.147 4.340 -0.000 0.000 0.215 151 Q C -0.828 175.172 176.000 -0.001 0.000 0.983 151 Q CA 0.994 56.798 55.803 0.001 0.000 0.905 151 Q CB -0.137 28.625 28.738 0.040 0.000 0.961 151 Q HN 0.697 nan 8.270 nan 0.000 0.503 152 D N -0.865 119.531 120.400 -0.008 0.000 2.602 152 D HA 0.404 5.044 4.640 -0.000 0.000 0.245 152 D C -0.874 175.421 176.300 -0.008 0.000 1.325 152 D CA -0.564 53.434 54.000 -0.004 0.000 0.952 152 D CB 1.010 41.811 40.800 0.002 0.000 1.317 152 D HN 0.001 nan 8.370 nan 0.000 0.577 158 F N 0.906 120.834 119.950 -0.036 0.000 2.660 158 F HA 0.574 5.101 4.527 -0.000 0.000 0.320 158 F C -0.203 175.579 175.800 -0.030 0.000 1.099 158 F CA 0.573 58.560 58.000 -0.022 0.000 1.061 158 F CB 1.427 40.425 39.000 -0.003 0.000 1.300 158 F HN 1.202 nan 8.300 nan 0.000 0.479 159 T N 1.238 115.457 114.554 -0.557 0.000 2.945 159 T HA 0.303 4.653 4.350 -0.000 0.000 0.286 159 T C 0.910 175.303 174.700 -0.512 0.000 1.025 159 T CA -0.014 61.841 62.100 -0.408 0.000 1.039 159 T CB 1.731 70.447 68.868 -0.254 0.000 1.068 159 T HN 0.885 nan 8.240 nan 0.000 0.497 160 E N 0.649 120.704 120.200 -0.242 0.000 2.233 160 E HA -0.276 4.073 4.350 -0.000 0.000 0.199 160 E C 2.070 178.574 176.600 -0.161 0.000 1.004 160 E CA 1.298 57.640 56.400 -0.096 0.000 0.819 160 E CB 0.002 29.726 29.700 0.039 0.000 0.738 160 E HN 0.711 nan 8.360 nan 0.000 0.478 161 R N 0.309 120.659 120.500 -0.250 0.000 2.075 161 R HA -0.078 4.262 4.340 -0.000 0.000 0.226 161 R C 1.991 178.103 176.300 -0.312 0.000 1.114 161 R CA 1.500 57.430 56.100 -0.283 0.000 0.972 161 R CB 0.076 30.244 30.300 -0.221 0.000 0.869 161 R HN 0.132 nan 8.270 nan 0.000 0.437 162 E N 0.070 120.046 120.200 -0.375 0.000 2.110 162 E HA -0.170 4.179 4.350 -0.000 0.000 0.193 162 E C 1.873 178.328 176.600 -0.242 0.000 0.988 162 E CA 1.277 57.484 56.400 -0.322 0.000 0.804 162 E CB -0.112 29.311 29.700 -0.462 0.000 0.745 162 E HN 0.475 nan 8.360 nan 0.000 0.458 163 A N 0.590 123.215 122.820 -0.326 0.000 1.892 163 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 163 A C 2.279 179.863 177.584 0.000 0.000 1.188 163 A CA 2.059 54.116 52.037 0.033 0.000 0.631 163 A CB -0.810 18.293 19.000 0.171 0.000 0.822 163 A HN 0.255 nan 8.150 nan 0.000 0.447 164 S N -0.910 114.584 115.700 -0.345 0.000 2.371 164 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 164 S C 1.908 176.263 174.600 -0.410 0.000 1.029 164 S CA 1.525 59.234 58.200 -0.818 0.000 0.978 164 S CB -0.330 62.046 63.200 -1.373 0.000 0.833 164 S HN 0.640 nan 8.310 nan 0.000 0.466 165 E N 0.683 120.709 120.200 -0.291 0.000 2.038 165 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 165 E C 2.017 178.564 176.600 -0.088 0.000 1.000 165 E CA 1.643 57.944 56.400 -0.166 0.000 0.803 165 E CB -0.289 29.340 29.700 -0.119 0.000 0.750 165 E HN 0.536 nan 8.360 nan 0.000 0.448 166 I N 0.571 121.127 120.570 -0.025 0.000 2.151 166 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 166 I C 2.451 178.558 176.117 -0.015 0.000 1.080 166 I CA 1.000 62.309 61.300 0.015 0.000 1.339 166 I CB -0.205 37.857 38.000 0.102 0.000 1.039 166 I HN 0.230 nan 8.210 nan 0.000 0.409 167 M N -0.019 119.603 119.600 0.036 0.000 2.254 167 M HA -0.178 4.302 4.480 -0.000 0.000 0.265 167 M C 2.303 178.680 176.300 0.128 0.000 1.066 167 M CA 1.442 56.826 55.300 0.141 0.000 1.123 167 M CB -0.865 31.938 32.600 0.337 0.000 1.388 167 M HN 0.161 nan 8.290 nan 0.000 0.425 168 K N 0.318 120.714 120.400 -0.007 0.000 2.044 168 K HA -0.153 4.166 4.320 -0.000 0.000 0.210 168 K C 2.041 178.582 176.600 -0.099 0.000 1.049 168 K CA 2.104 58.368 56.287 -0.039 0.000 0.927 168 K CB 0.045 32.482 32.500 -0.105 0.000 0.713 168 K HN 0.133 nan 8.250 nan 0.000 0.443 169 S N 0.685 116.261 115.700 -0.206 0.000 2.353 169 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 169 S C 1.887 176.213 174.600 -0.456 0.000 1.035 169 S CA 1.647 59.523 58.200 -0.540 0.000 1.025 169 S CB -0.319 62.606 63.200 -0.458 0.000 0.902 169 S HN 0.297 nan 8.310 nan 0.000 0.440 170 I N 1.405 121.841 120.570 -0.223 0.000 2.226 170 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 170 I C 2.722 178.772 176.117 -0.111 0.000 1.100 170 I CA 1.062 62.262 61.300 -0.165 0.000 1.374 170 I CB -1.122 36.803 38.000 -0.124 0.000 1.057 170 I HN 0.373 nan 8.210 nan 0.000 0.413 171 G N 0.870 109.666 108.800 -0.008 0.000 2.513 171 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 171 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 171 G C 1.492 176.416 174.900 0.040 0.000 1.160 171 G CA 0.991 46.155 45.100 0.106 0.000 0.767 171 G HN 0.444 nan 8.290 nan 0.000 0.571 172 E N 0.564 120.760 120.200 -0.007 0.000 2.058 172 E HA -0.078 4.271 4.350 -0.000 0.000 0.194 172 E C 2.990 179.644 176.600 0.091 0.000 0.997 172 E CA 0.814 57.246 56.400 0.053 0.000 0.801 172 E CB -0.281 29.475 29.700 0.094 0.000 0.746 172 E HN 0.413 nan 8.360 nan 0.000 0.450 173 A N 1.577 124.426 122.820 0.048 0.000 1.892 173 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 173 A C 2.166 179.796 177.584 0.078 0.000 1.188 173 A CA 1.468 53.568 52.037 0.104 0.000 0.631 173 A CB -0.567 18.469 19.000 0.061 0.000 0.822 173 A HN 0.147 nan 8.150 nan 0.000 0.447 174 I N -0.312 120.225 120.570 -0.056 0.000 2.315 174 I HA -0.224 3.945 4.170 -0.000 0.000 0.248 174 I C 2.589 178.557 176.117 -0.249 0.000 1.117 174 I CA 1.739 62.906 61.300 -0.221 0.000 1.404 174 I CB -1.594 36.194 38.000 -0.353 0.000 1.071 174 I HN 0.581 nan 8.210 nan 0.000 0.419 175 Q N 0.293 120.053 119.800 -0.066 0.000 2.096 175 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 175 Q C 2.436 178.497 176.000 0.101 0.000 0.982 175 Q CA 1.977 57.797 55.803 0.028 0.000 0.850 175 Q CB -0.285 28.511 28.738 0.097 0.000 0.901 175 Q HN 0.500 nan 8.270 nan 0.000 0.422 176 Y N 0.663 120.987 120.300 0.039 0.000 2.133 176 Y HA -0.217 4.333 4.550 -0.001 0.000 0.287 176 Y C 1.875 177.839 175.900 0.106 0.000 1.134 176 Y CA 1.712 59.857 58.100 0.075 0.000 1.133 176 Y CB -0.332 38.176 38.460 0.080 0.000 0.987 176 Y HN 0.094 nan 8.280 nan 0.000 0.502 177 L N -0.580 120.753 121.223 0.183 0.000 1.978 177 L HA -0.380 3.960 4.340 -0.000 0.000 0.218 177 L C 2.507 179.485 176.870 0.181 0.000 1.075 177 L CA 2.222 57.170 54.840 0.180 0.000 0.767 177 L CB -1.135 41.104 42.059 0.300 0.000 0.890 177 L HN 0.395 nan 8.230 nan 0.000 0.434 178 H N -0.698 118.387 119.070 0.025 0.000 2.352 178 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 178 H C 2.561 177.866 175.328 -0.038 0.000 1.097 178 H CA 1.239 57.291 56.048 0.007 0.000 1.311 178 H CB -0.073 29.706 29.762 0.029 0.000 1.377 178 H HN 0.474 nan 8.280 nan 0.000 0.504 179 S N 1.426 117.155 115.700 0.048 0.000 2.442 179 S HA -0.104 4.366 4.470 -0.000 0.000 0.236 179 S C 1.687 176.217 174.600 -0.117 0.000 1.007 179 S CA 1.118 59.294 58.200 -0.040 0.000 0.965 179 S CB -0.564 62.597 63.200 -0.065 0.000 0.773 179 S HN 0.604 nan 8.310 nan 0.000 0.504 180 I N -2.171 118.288 120.570 -0.184 0.000 3.816 180 I HA 0.453 4.623 4.170 -0.000 0.000 0.334 180 I C -0.285 175.793 176.117 -0.065 0.000 1.551 180 I CA -0.572 60.629 61.300 -0.165 0.000 1.153 180 I CB -1.182 36.654 38.000 -0.273 0.000 1.197 180 I HN 0.103 nan 8.210 nan 0.000 0.439 181 N N 1.769 120.453 118.700 -0.027 0.000 2.758 181 N HA -0.125 4.614 4.740 -0.000 0.000 0.248 181 N C -0.687 174.836 175.510 0.021 0.000 1.076 181 N CA 0.402 53.448 53.050 -0.007 0.000 0.696 181 N CB -0.738 37.740 38.487 -0.015 0.000 0.979 181 N HN 0.543 nan 8.380 nan 0.000 0.550 182 I N 0.400 121.013 120.570 0.072 0.000 2.465 182 I HA 0.593 4.763 4.170 -0.000 0.000 0.291 182 I C 0.214 176.441 176.117 0.182 0.000 1.014 182 I CA -0.781 60.596 61.300 0.128 0.000 1.093 182 I CB 1.785 39.894 38.000 0.181 0.000 1.267 182 I HN 0.077 nan 8.210 nan 0.000 0.431 183 A N 4.666 127.565 122.820 0.131 0.000 2.305 183 A HA 0.333 4.653 4.320 -0.000 0.000 0.322 183 A C 0.484 178.185 177.584 0.195 0.000 1.187 183 A CA -0.387 51.744 52.037 0.156 0.000 0.825 183 A CB 0.626 19.653 19.000 0.044 0.000 1.164 183 A HN 0.895 nan 8.150 nan 0.000 0.498 184 H N 1.786 120.925 119.070 0.114 0.000 2.294 184 H HA -0.009 4.547 4.556 -0.000 0.000 0.306 184 H C 0.478 175.818 175.328 0.019 0.000 1.065 184 H CA 1.912 57.952 56.048 -0.013 0.000 1.343 184 H CB 0.099 29.786 29.762 -0.124 0.000 1.396 184 H HN 0.889 nan 8.280 nan 0.000 0.506 185 R N -0.219 120.447 120.500 0.278 0.000 3.908 185 R HA -0.170 4.170 4.340 -0.000 0.000 0.381 185 R C -0.708 175.663 176.300 0.118 0.000 1.135 185 R CA 0.995 57.184 56.100 0.149 0.000 0.990 185 R CB -1.705 28.637 30.300 0.071 0.000 1.557 185 R HN 0.386 nan 8.270 nan 0.000 0.535 186 D N -0.585 120.039 120.400 0.373 0.000 3.484 186 D HA 0.095 4.735 4.640 -0.000 0.000 0.315 186 D C -0.892 175.470 176.300 0.103 0.000 1.516 186 D CA -0.165 53.954 54.000 0.198 0.000 0.755 186 D CB 0.732 41.723 40.800 0.319 0.000 1.306 186 D HN -0.006 nan 8.370 nan 0.000 0.615 187 V N 2.851 122.685 119.914 -0.132 0.000 2.425 187 V HA 0.216 4.335 4.120 -0.000 0.000 0.276 187 V C 0.423 176.451 176.094 -0.110 0.000 1.017 187 V CA 0.719 62.819 62.300 -0.333 0.000 1.062 187 V CB 0.179 31.813 31.823 -0.315 0.000 0.997 187 V HN 0.242 nan 8.190 nan 0.000 0.476 188 K N 4.430 124.784 120.400 -0.077 0.000 2.533 188 K HA 0.566 4.886 4.320 -0.000 0.000 0.272 188 K C -2.722 173.890 176.600 0.021 0.000 0.985 188 K CA -1.870 54.425 56.287 0.013 0.000 0.876 188 K CB 1.529 34.061 32.500 0.053 0.000 1.452 188 K HN 0.017 nan 8.250 nan 0.000 0.439 189 P HA -0.266 nan 4.420 nan 0.000 0.220 189 P C 0.206 177.526 177.300 0.033 0.000 1.155 189 P CA 1.734 64.904 63.100 0.117 0.000 0.880 189 P CB 0.086 32.009 31.700 0.372 0.000 0.790 190 E N -1.728 118.510 120.200 0.062 0.000 2.481 190 E HA -0.013 4.336 4.350 -0.000 0.000 0.195 190 E C 0.746 177.359 176.600 0.022 0.000 1.047 190 E CA 0.303 56.733 56.400 0.050 0.000 0.867 190 E CB -0.615 29.129 29.700 0.072 0.000 0.858 190 E HN 0.483 nan 8.360 nan 0.000 0.513 191 N N 0.618 119.316 118.700 -0.003 0.000 2.251 191 N HA 0.168 4.908 4.740 -0.000 0.000 0.217 191 N C -0.753 174.712 175.510 -0.076 0.000 1.124 191 N CA -0.087 52.953 53.050 -0.018 0.000 0.843 191 N CB 0.553 39.035 38.487 -0.009 0.000 1.024 191 N HN -0.024 nan 8.380 nan 0.000 0.501 192 L N 2.069 123.226 121.223 -0.109 0.000 2.353 192 L HA 0.489 4.829 4.340 -0.000 0.000 0.270 192 L C -1.171 175.572 176.870 -0.212 0.000 1.003 192 L CA -0.392 54.338 54.840 -0.183 0.000 0.862 192 L CB 1.121 43.033 42.059 -0.244 0.000 1.221 192 L HN -0.060 nan 8.230 nan 0.000 0.430 193 L N 2.286 123.397 121.223 -0.187 0.000 2.362 193 L HA 0.522 4.862 4.340 -0.000 0.000 0.271 193 L C -0.907 175.851 176.870 -0.187 0.000 1.002 193 L CA -0.859 53.900 54.840 -0.135 0.000 0.818 193 L CB 1.907 43.951 42.059 -0.025 0.000 1.298 193 L HN 0.229 nan 8.230 nan 0.000 0.420 194 Y N 0.525 120.817 120.300 -0.014 0.000 2.309 194 Y HA 0.116 4.666 4.550 -0.000 0.000 0.327 194 Y C 1.688 177.586 175.900 -0.004 0.000 1.172 194 Y CA -0.029 58.066 58.100 -0.007 0.000 1.280 194 Y CB 1.494 39.946 38.460 -0.014 0.000 1.234 194 Y HN 0.752 nan 8.280 nan 0.000 0.512 195 T N -1.443 113.225 114.554 0.190 0.000 2.643 195 T HA -0.039 4.310 4.350 -0.000 0.000 0.256 195 T C 0.904 175.643 174.700 0.066 0.000 1.061 195 T CA 1.058 63.212 62.100 0.089 0.000 1.163 195 T CB -0.542 68.361 68.868 0.058 0.000 0.865 195 T HN 0.558 nan 8.240 nan 0.000 0.407 196 S N 0.146 115.884 115.700 0.063 0.000 2.776 196 S HA 0.538 5.007 4.470 -0.000 0.000 0.306 196 S C 0.472 175.077 174.600 0.009 0.000 1.114 196 S CA -1.056 57.160 58.200 0.026 0.000 0.973 196 S CB 1.852 65.056 63.200 0.007 0.000 1.250 196 S HN 0.266 nan 8.310 nan 0.000 0.549 197 K N -0.516 119.876 120.400 -0.014 0.000 2.367 197 K HA 0.264 4.584 4.320 -0.000 0.000 0.194 197 K C -0.107 176.457 176.600 -0.060 0.000 1.027 197 K CA -0.162 56.099 56.287 -0.045 0.000 1.075 197 K CB 0.098 32.581 32.500 -0.029 0.000 0.845 197 K HN 0.343 nan 8.250 nan 0.000 0.529 198 R N 1.695 122.171 120.500 -0.040 0.000 2.502 198 R HA -0.039 4.301 4.340 -0.000 0.000 0.292 198 R C -1.684 174.580 176.300 -0.060 0.000 0.998 198 R CA -0.791 55.286 56.100 -0.038 0.000 1.056 198 R CB 0.195 30.483 30.300 -0.020 0.000 0.939 198 R HN 0.029 nan 8.270 nan 0.000 0.411 199 P HA -0.078 nan 4.420 nan 0.000 0.239 199 P C -0.522 176.742 177.300 -0.059 0.000 1.184 199 P CA 0.909 63.961 63.100 -0.080 0.000 0.760 199 P CB 0.404 32.069 31.700 -0.057 0.000 0.884 200 N N -0.003 118.680 118.700 -0.029 0.000 2.380 200 N HA 0.216 4.956 4.740 -0.000 0.000 0.255 200 N C 0.199 175.734 175.510 0.040 0.000 1.158 200 N CA -0.316 52.737 53.050 0.005 0.000 0.878 200 N CB 0.016 38.507 38.487 0.006 0.000 1.138 200 N HN 0.061 nan 8.380 nan 0.000 0.509 201 A N 0.601 123.445 122.820 0.040 0.000 2.565 201 A HA 0.137 4.457 4.320 -0.000 0.000 0.237 201 A C 0.539 178.263 177.584 0.235 0.000 1.053 201 A CA -0.018 52.093 52.037 0.123 0.000 0.755 201 A CB -0.203 18.878 19.000 0.136 0.000 0.980 201 A HN 0.300 nan 8.150 nan 0.000 0.506 202 I N 1.696 122.364 120.570 0.165 0.000 2.634 202 I HA 0.134 4.304 4.170 -0.000 0.000 0.284 202 I C 0.288 176.491 176.117 0.143 0.000 1.124 202 I CA -0.056 61.336 61.300 0.152 0.000 1.417 202 I CB 0.723 38.748 38.000 0.042 0.000 1.396 202 I HN 0.629 nan 8.210 nan 0.000 0.571 203 L N 7.660 128.914 121.223 0.051 0.000 2.312 203 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 203 L C -0.642 176.205 176.870 -0.039 0.000 1.070 203 L CA 0.187 54.882 54.840 -0.243 0.000 0.805 203 L CB 0.304 42.084 42.059 -0.465 0.000 1.174 203 L HN 0.496 nan 8.230 nan 0.000 0.434 204 K N 4.761 125.106 120.400 -0.091 0.000 2.464 204 K HA 0.472 4.792 4.320 -0.000 0.000 0.253 204 K C -1.610 174.971 176.600 -0.030 0.000 0.933 204 K CA -0.966 55.324 56.287 0.005 0.000 0.801 204 K CB 2.410 34.930 32.500 0.032 0.000 1.271 204 K HN 0.532 nan 8.250 nan 0.000 0.430 205 L N 1.300 122.526 121.223 0.005 0.000 2.312 205 L HA 0.484 4.824 4.340 -0.000 0.000 0.281 205 L C -0.182 176.709 176.870 0.036 0.000 1.070 205 L CA 0.706 55.522 54.840 -0.040 0.000 0.805 205 L CB 1.662 43.668 42.059 -0.088 0.000 1.174 205 L HN 0.713 nan 8.230 nan 0.000 0.434 206 T N 2.014 116.575 114.554 0.012 0.000 2.716 206 T HA 0.460 4.810 4.350 -0.000 0.000 0.286 206 T C -1.450 173.269 174.700 0.032 0.000 1.052 206 T CA -0.030 62.118 62.100 0.080 0.000 1.024 206 T CB 0.839 69.784 68.868 0.129 0.000 1.349 206 T HN 0.908 nan 8.240 nan 0.000 0.525 207 D N 0.196 120.638 120.400 0.071 0.000 4.465 207 D HA -0.143 4.497 4.640 -0.000 0.000 0.244 207 D C -0.531 175.616 176.300 -0.254 0.000 1.062 207 D CA 0.379 54.403 54.000 0.039 0.000 1.227 207 D CB -1.318 39.531 40.800 0.082 0.000 0.829 207 D HN 0.414 nan 8.370 nan 0.000 0.402 208 F N 1.228 121.076 119.950 -0.170 0.000 2.664 208 F HA 0.345 4.871 4.527 -0.001 0.000 0.301 208 F C 2.355 178.049 175.800 -0.176 0.000 1.126 208 F CA 0.233 58.089 58.000 -0.240 0.000 1.373 208 F CB 0.286 39.187 39.000 -0.165 0.000 1.042 208 F HN 0.419 nan 8.300 nan 0.000 0.535 209 G N 0.204 108.947 108.800 -0.094 0.000 2.545 209 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.222 209 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.222 209 G C 1.249 175.853 174.900 -0.494 0.000 1.126 209 G CA 1.113 46.027 45.100 -0.310 0.000 0.754 209 G HN 0.370 nan 8.290 nan 0.000 0.583 210 F N 1.154 121.052 119.950 -0.087 0.000 2.678 210 F HA 0.591 5.118 4.527 -0.001 0.000 0.305 210 F C 1.622 177.381 175.800 -0.067 0.000 1.090 210 F CA -0.849 57.111 58.000 -0.066 0.000 1.272 210 F CB 0.121 39.087 39.000 -0.057 0.000 1.060 210 F HN 0.184 nan 8.300 nan 0.000 0.576 211 A N 1.299 124.152 122.820 0.054 0.000 2.498 211 A HA 0.360 4.679 4.320 -0.000 0.000 0.239 211 A C 0.411 178.061 177.584 0.109 0.000 1.068 211 A CA 0.161 52.248 52.037 0.083 0.000 0.766 211 A CB 0.226 19.346 19.000 0.199 0.000 1.003 211 A HN 0.157 nan 8.150 nan 0.000 0.497 212 K N 1.633 122.093 120.400 0.100 0.000 2.469 212 K HA 0.264 4.584 4.320 -0.000 0.000 0.254 212 K C -0.751 175.889 176.600 0.066 0.000 0.939 212 K CA -0.669 55.662 56.287 0.074 0.000 0.812 212 K CB 2.044 34.577 32.500 0.056 0.000 1.301 212 K HN 0.839 nan 8.250 nan 0.000 0.433 213 E N 1.257 121.488 120.200 0.052 0.000 2.414 213 E HA -0.017 4.333 4.350 -0.000 0.000 0.263 213 E C 0.683 177.294 176.600 0.018 0.000 1.000 213 E CA 0.422 56.844 56.400 0.036 0.000 0.914 213 E CB 0.734 30.451 29.700 0.028 0.000 0.948 213 E HN 0.595 nan 8.360 nan 0.000 0.444 214 T N -1.409 113.147 114.554 0.002 0.000 3.129 214 T HA -0.011 4.339 4.350 -0.000 0.000 0.251 214 T C 0.945 175.634 174.700 -0.017 0.000 1.117 214 T CA -0.036 62.053 62.100 -0.019 0.000 1.034 214 T CB -0.138 68.699 68.868 -0.052 0.000 0.968 214 T HN 0.474 nan 8.240 nan 0.000 0.526 228 Y N 0.676 120.911 120.300 -0.109 0.000 2.716 228 Y HA -0.067 4.483 4.550 -0.000 0.000 0.302 228 Y C 0.949 176.882 175.900 0.054 0.000 1.160 228 Y CA 0.852 58.948 58.100 -0.007 0.000 1.362 228 Y CB -0.608 37.886 38.460 0.058 0.000 0.988 228 Y HN 0.495 nan 8.280 nan 0.000 0.546 229 Y N -2.548 117.436 120.300 -0.527 0.000 2.432 229 Y HA 0.417 4.967 4.550 -0.000 0.000 0.252 229 Y C 0.483 176.276 175.900 -0.179 0.000 1.097 229 Y CA -1.138 56.742 58.100 -0.367 0.000 1.250 229 Y CB -0.835 37.295 38.460 -0.549 0.000 1.245 229 Y HN -0.100 nan 8.280 nan 0.000 0.522 230 V N 3.047 122.668 119.914 -0.488 0.000 2.752 230 V HA 0.314 4.433 4.120 -0.000 0.000 0.306 230 V C 0.646 176.684 176.094 -0.094 0.000 1.099 230 V CA 0.136 62.272 62.300 -0.273 0.000 1.240 230 V CB 0.002 31.664 31.823 -0.268 0.000 0.887 230 V HN 0.575 nan 8.190 nan 0.000 0.499 231 A N 7.471 130.265 122.820 -0.043 0.000 2.286 231 A HA 0.654 4.974 4.320 -0.000 0.000 0.286 231 A C -1.385 176.188 177.584 -0.019 0.000 1.097 231 A CA -1.214 50.816 52.037 -0.011 0.000 0.821 231 A CB 0.415 19.419 19.000 0.007 0.000 1.076 231 A HN 0.750 nan 8.150 nan 0.000 0.490 232 P HA -0.211 nan 4.420 nan 0.000 0.215 232 P C 0.768 178.061 177.300 -0.012 0.000 1.163 232 P CA 1.953 65.048 63.100 -0.007 0.000 0.894 232 P CB 0.064 31.766 31.700 0.004 0.000 0.791 233 E N -0.710 119.486 120.200 -0.007 0.000 2.171 233 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 233 E C 1.791 178.382 176.600 -0.015 0.000 0.997 233 E CA 1.048 57.442 56.400 -0.009 0.000 0.810 233 E CB -1.270 28.428 29.700 -0.004 0.000 0.738 233 E HN 0.124 nan 8.360 nan 0.000 0.467 234 V N 0.658 120.560 119.914 -0.020 0.000 2.871 234 V HA -0.091 4.029 4.120 -0.000 0.000 0.256 234 V C 1.526 177.599 176.094 -0.035 0.000 1.082 234 V CA 0.948 63.231 62.300 -0.028 0.000 1.105 234 V CB -0.426 31.375 31.823 -0.037 0.000 0.713 234 V HN 0.256 nan 8.190 nan 0.000 0.473 235 L N 1.233 122.435 121.223 -0.034 0.000 2.715 235 L HA 0.504 4.844 4.340 -0.000 0.000 0.238 235 L C 0.947 177.802 176.870 -0.025 0.000 1.212 235 L CA 0.398 55.218 54.840 -0.034 0.000 1.017 235 L CB -0.843 41.196 42.059 -0.034 0.000 1.269 235 L HN 0.436 nan 8.230 nan 0.000 0.452 236 G N 0.810 109.597 108.800 -0.021 0.000 2.719 236 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 236 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 236 G C -2.866 172.025 174.900 -0.016 0.000 1.201 236 G CA -1.227 43.862 45.100 -0.017 0.000 0.768 236 G HN 0.029 nan 8.290 nan 0.000 0.629 237 P HA 0.362 nan 4.420 nan 0.000 0.271 237 P C -0.296 176.994 177.300 -0.017 0.000 1.226 237 P CA 0.191 63.283 63.100 -0.014 0.000 0.765 237 P CB 1.422 33.115 31.700 -0.012 0.000 0.835 238 E N 3.141 123.329 120.200 -0.019 0.000 2.167 238 E HA 0.110 4.459 4.350 -0.000 0.000 0.284 238 E C 0.683 177.269 176.600 -0.024 0.000 1.016 238 E CA -0.628 55.756 56.400 -0.026 0.000 0.817 238 E CB 0.610 30.291 29.700 -0.033 0.000 1.080 238 E HN 0.181 nan 8.360 nan 0.000 0.397 239 K N 1.554 121.939 120.400 -0.025 0.000 2.910 239 K HA -0.146 4.173 4.320 -0.000 0.000 0.339 239 K C 0.906 177.488 176.600 -0.029 0.000 1.031 239 K CA 1.534 57.806 56.287 -0.024 0.000 1.014 239 K CB -0.462 32.024 32.500 -0.023 0.000 0.869 239 K HN 0.677 nan 8.250 nan 0.000 0.531 240 Y N 0.293 120.573 120.300 -0.032 0.000 2.717 240 Y HA 0.112 4.662 4.550 -0.000 0.000 0.250 240 Y C 1.198 177.074 175.900 -0.039 0.000 1.149 240 Y CA 0.441 58.522 58.100 -0.033 0.000 1.211 240 Y CB -0.863 37.580 38.460 -0.027 0.000 1.289 240 Y HN 0.455 nan 8.280 nan 0.000 0.552 241 D N 0.182 120.557 120.400 -0.043 0.000 2.221 241 D HA -0.186 4.454 4.640 -0.000 0.000 0.204 241 D C 1.549 177.817 176.300 -0.054 0.000 0.982 241 D CA 1.577 55.554 54.000 -0.039 0.000 0.857 241 D CB -0.040 40.745 40.800 -0.025 0.000 0.934 241 D HN 0.512 nan 8.370 nan 0.000 0.475 242 K N 0.371 120.704 120.400 -0.112 0.000 2.228 242 K HA 0.012 4.332 4.320 -0.000 0.000 0.202 242 K C 1.524 178.076 176.600 -0.082 0.000 1.051 242 K CA 0.922 57.058 56.287 -0.252 0.000 0.960 242 K CB 0.135 32.394 32.500 -0.403 0.000 0.743 242 K HN 0.203 nan 8.250 nan 0.000 0.458 243 S N -0.479 115.215 115.700 -0.010 0.000 2.603 243 S HA -0.056 4.414 4.470 -0.000 0.000 0.220 243 S C 1.963 176.619 174.600 0.094 0.000 0.967 243 S CA 0.336 58.575 58.200 0.065 0.000 0.920 243 S CB -0.808 62.427 63.200 0.057 0.000 0.773 243 S HN 0.513 nan 8.310 nan 0.000 0.529 244 C N 0.104 119.444 119.300 0.066 0.000 2.495 244 C HA 0.164 4.624 4.460 -0.000 0.000 0.275 244 C C 1.957 177.032 174.990 0.142 0.000 1.392 244 C CA -0.022 59.050 59.018 0.090 0.000 1.766 244 C CB -1.013 26.726 27.740 -0.002 0.000 1.933 244 C HN 0.334 nan 8.230 nan 0.000 0.519 245 D N 1.319 121.805 120.400 0.142 0.000 2.190 245 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 245 D C 1.948 178.283 176.300 0.059 0.000 0.992 245 D CA 1.487 55.560 54.000 0.122 0.000 0.854 245 D CB -0.307 40.633 40.800 0.233 0.000 0.936 245 D HN 0.420 nan 8.370 nan 0.000 0.462 246 M N -0.585 119.073 119.600 0.098 0.000 2.160 246 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 246 M C 1.857 178.169 176.300 0.021 0.000 1.073 246 M CA 0.798 56.106 55.300 0.014 0.000 1.142 246 M CB -0.603 32.033 32.600 0.060 0.000 1.358 246 M HN 0.199 nan 8.290 nan 0.000 0.422 247 W N 0.284 121.559 121.300 -0.042 0.000 2.290 247 W HA -0.316 4.344 4.660 -0.000 0.000 0.318 247 W C 2.016 178.504 176.519 -0.053 0.000 1.248 247 W CA 2.242 59.565 57.345 -0.037 0.000 1.263 247 W CB -0.855 28.587 29.460 -0.030 0.000 1.147 247 W HN 0.187 nan 8.180 nan 0.000 0.494 248 S N 0.698 116.481 115.700 0.139 0.000 2.348 248 S HA -0.195 4.275 4.470 -0.000 0.000 0.221 248 S C 1.742 176.282 174.600 -0.099 0.000 1.033 248 S CA 1.504 59.725 58.200 0.036 0.000 1.010 248 S CB -0.724 62.503 63.200 0.045 0.000 0.891 248 S HN 0.087 nan 8.310 nan 0.000 0.442 249 L N 1.697 122.826 121.223 -0.157 0.000 2.064 249 L HA -0.167 4.173 4.340 -0.000 0.000 0.216 249 L C 2.507 179.273 176.870 -0.174 0.000 1.077 249 L CA 1.989 56.693 54.840 -0.226 0.000 0.766 249 L CB -1.732 40.039 42.059 -0.481 0.000 0.890 249 L HN 0.405 nan 8.230 nan 0.000 0.435 250 G N -1.423 107.235 108.800 -0.237 0.000 2.459 250 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 250 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 250 G C 1.693 176.444 174.900 -0.248 0.000 1.183 250 G CA 1.089 46.024 45.100 -0.274 0.000 0.776 250 G HN 0.288 nan 8.290 nan 0.000 0.552 251 V N 1.060 120.777 119.914 -0.329 0.000 2.295 251 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 251 V C 2.834 178.915 176.094 -0.022 0.000 1.049 251 V CA 1.688 63.843 62.300 -0.243 0.000 1.024 251 V CB -0.426 31.295 31.823 -0.169 0.000 0.648 251 V HN 0.385 nan 8.190 nan 0.000 0.447 252 I N -0.800 119.791 120.570 0.035 0.000 2.118 252 I HA -0.366 3.804 4.170 -0.000 0.000 0.241 252 I C 2.545 178.786 176.117 0.205 0.000 1.070 252 I CA 2.114 63.512 61.300 0.164 0.000 1.327 252 I CB -0.408 37.653 38.000 0.101 0.000 1.034 252 I HN 0.269 nan 8.210 nan 0.000 0.405 253 M N -0.641 119.047 119.600 0.146 0.000 2.106 253 M HA -0.309 4.170 4.480 -0.000 0.000 0.259 253 M C 2.504 178.932 176.300 0.212 0.000 1.068 253 M CA 2.087 57.505 55.300 0.195 0.000 1.100 253 M CB -0.337 32.366 32.600 0.172 0.000 1.351 253 M HN 0.270 nan 8.290 nan 0.000 0.404 254 Y N 0.782 121.121 120.300 0.064 0.000 2.145 254 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 254 Y C 1.931 177.848 175.900 0.028 0.000 1.145 254 Y CA 2.123 60.299 58.100 0.126 0.000 1.148 254 Y CB -0.316 38.088 38.460 -0.094 0.000 0.981 254 Y HN 0.189 nan 8.280 nan 0.000 0.507 255 I N -0.463 120.234 120.570 0.212 0.000 2.286 255 I HA -0.331 3.838 4.170 -0.000 0.000 0.248 255 I C 2.328 178.443 176.117 -0.003 0.000 1.115 255 I CA 1.164 62.462 61.300 -0.003 0.000 1.392 255 I CB -0.424 37.464 38.000 -0.188 0.000 1.065 255 I HN 0.261 nan 8.210 nan 0.000 0.418 256 L N 0.129 121.483 121.223 0.218 0.000 2.131 256 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 256 L C 2.357 179.326 176.870 0.163 0.000 1.092 256 L CA 1.249 56.278 54.840 0.315 0.000 0.759 256 L CB -0.259 42.030 42.059 0.385 0.000 0.903 256 L HN 0.313 nan 8.230 nan 0.000 0.435 257 L N -1.010 120.166 121.223 -0.079 0.000 2.395 257 L HA -0.133 4.207 4.340 -0.000 0.000 0.218 257 L C 1.962 178.473 176.870 -0.598 0.000 1.130 257 L CA 0.613 55.237 54.840 -0.360 0.000 0.826 257 L CB -0.089 41.585 42.059 -0.642 0.000 0.941 257 L HN 0.584 nan 8.230 nan 0.000 0.451 258 C N -4.812 114.160 119.300 -0.547 0.000 4.260 258 C HA 0.580 5.040 4.460 -0.000 0.000 0.363 258 C C 1.536 176.330 174.990 -0.327 0.000 1.765 258 C CA 0.017 58.675 59.018 -0.599 0.000 1.877 258 C CB 0.459 27.569 27.740 -1.050 0.000 3.089 258 C HN 0.557 nan 8.230 nan 0.000 0.652 259 G N 0.866 109.520 108.800 -0.242 0.000 2.241 259 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.244 259 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.244 259 G C -0.249 174.654 174.900 0.005 0.000 0.998 259 G CA 0.915 45.960 45.100 -0.092 0.000 0.621 259 G HN 1.602 nan 8.290 nan 0.000 0.519 260 Y N -1.492 118.818 120.300 0.017 0.000 2.588 260 Y HA 0.812 5.361 4.550 -0.001 0.000 0.343 260 Y C -2.935 173.044 175.900 0.131 0.000 1.065 260 Y CA -3.108 55.040 58.100 0.081 0.000 1.038 260 Y CB 0.631 39.208 38.460 0.196 0.000 1.297 260 Y HN 0.056 nan 8.280 nan 0.000 0.467 261 P HA 0.215 nan 4.420 nan 0.000 0.276 261 P C -2.147 174.833 177.300 -0.532 0.000 1.244 261 P CA -1.820 61.200 63.100 -0.134 0.000 0.801 261 P CB 0.795 32.458 31.700 -0.062 0.000 1.006 262 P HA -0.025 nan 4.420 nan 0.000 0.226 262 P C -0.444 176.061 177.300 -1.324 0.000 1.153 262 P CA 1.288 63.299 63.100 -1.816 0.000 0.777 262 P CB 0.085 30.308 31.700 -2.461 0.000 0.794 263 F N 0.235 119.917 119.950 -0.447 0.000 2.562 263 F HA 0.443 4.970 4.527 -0.000 0.000 0.319 263 F C 0.339 176.078 175.800 -0.102 0.000 1.154 263 F CA -1.142 56.715 58.000 -0.239 0.000 0.931 263 F CB 1.553 40.503 39.000 -0.084 0.000 1.198 263 F HN -0.103 nan 8.300 nan 0.000 0.444 264 Y N -0.824 119.553 120.300 0.129 0.000 2.900 264 Y HA 0.584 5.134 4.550 -0.001 0.000 0.318 264 Y C 0.231 176.117 175.900 -0.024 0.000 1.457 264 Y CA -1.137 56.987 58.100 0.041 0.000 1.082 264 Y CB 1.144 39.616 38.460 0.020 0.000 1.419 264 Y HN 0.368 nan 8.280 nan 0.000 0.459 265 S N -0.197 115.536 115.700 0.055 0.000 2.294 265 S HA 0.074 4.544 4.470 -0.000 0.000 0.182 265 S C 0.302 174.778 174.600 -0.207 0.000 1.053 265 S CA 1.166 59.242 58.200 -0.207 0.000 1.161 265 S CB -0.985 61.831 63.200 -0.641 0.000 0.890 265 S HN 0.971 nan 8.310 nan 0.000 0.448 266 N N -1.190 117.317 118.700 -0.322 0.000 2.997 266 N HA -0.155 4.585 4.740 -0.000 0.000 0.214 266 N C -0.426 175.034 175.510 -0.082 0.000 0.904 266 N CA 0.608 53.556 53.050 -0.169 0.000 1.021 266 N CB -1.615 36.826 38.487 -0.076 0.000 1.040 266 N HN 0.649 nan 8.380 nan 0.000 0.573 272 S N -0.867 114.828 115.700 -0.008 0.000 2.138 272 S HA 0.125 4.595 4.470 -0.000 0.000 0.214 272 S C -1.428 173.169 174.600 -0.005 0.000 0.829 272 S CA 1.475 59.671 58.200 -0.006 0.000 1.385 272 S CB -0.193 63.006 63.200 -0.001 0.000 0.905 272 S HN 0.440 nan 8.310 nan 0.000 0.374 273 P HA 0.072 nan 4.420 nan 0.000 0.219 273 P C 1.476 178.768 177.300 -0.012 0.000 1.146 273 P CA 1.675 64.769 63.100 -0.010 0.000 0.808 273 P CB -0.693 31.003 31.700 -0.005 0.000 0.779 274 G N -0.632 108.166 108.800 -0.003 0.000 2.426 274 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.214 274 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.214 274 G C 1.595 176.503 174.900 0.013 0.000 1.156 274 G CA 0.330 45.434 45.100 0.006 0.000 0.802 274 G HN 0.152 nan 8.290 nan 0.000 0.534 275 M N 0.183 119.792 119.600 0.015 0.000 2.067 275 M HA -0.035 4.444 4.480 -0.000 0.000 0.260 275 M C 2.608 178.881 176.300 -0.045 0.000 1.069 275 M CA 1.533 56.848 55.300 0.024 0.000 1.117 275 M CB -0.184 32.437 32.600 0.036 0.000 1.334 275 M HN 0.118 nan 8.290 nan 0.000 0.407 276 K N -0.879 119.486 120.400 -0.058 0.000 2.113 276 K HA -0.157 4.162 4.320 -0.000 0.000 0.208 276 K C 1.748 178.277 176.600 -0.118 0.000 1.047 276 K CA 2.038 58.264 56.287 -0.101 0.000 0.928 276 K CB -0.274 32.179 32.500 -0.079 0.000 0.716 276 K HN 0.438 nan 8.250 nan 0.000 0.446 277 T N 0.573 115.082 114.554 -0.074 0.000 2.668 277 T HA -0.118 4.232 4.350 -0.000 0.000 0.262 277 T C 1.754 176.410 174.700 -0.074 0.000 1.045 277 T CA 1.072 63.133 62.100 -0.064 0.000 1.152 277 T CB -0.205 68.645 68.868 -0.031 0.000 0.864 277 T HN 0.235 nan 8.240 nan 0.000 0.419 278 R N 0.378 120.854 120.500 -0.039 0.000 2.134 278 R HA -0.135 4.205 4.340 -0.000 0.000 0.248 278 R C 2.410 178.590 176.300 -0.199 0.000 1.143 278 R CA 1.622 57.726 56.100 0.006 0.000 0.957 278 R CB -0.803 29.577 30.300 0.133 0.000 0.867 278 R HN 0.423 nan 8.270 nan 0.000 0.441 279 I N 0.040 120.324 120.570 -0.476 0.000 2.058 279 I HA -0.304 3.866 4.170 -0.000 0.000 0.235 279 I C 2.562 178.437 176.117 -0.402 0.000 1.053 279 I CA 1.382 62.193 61.300 -0.816 0.000 1.313 279 I CB -0.303 37.303 38.000 -0.658 0.000 1.039 279 I HN 0.059 nan 8.210 nan 0.000 0.396 280 R N 0.152 120.488 120.500 -0.273 0.000 2.134 280 R HA -0.216 4.123 4.340 -0.000 0.000 0.248 280 R C 2.202 178.445 176.300 -0.094 0.000 1.143 280 R CA 1.839 57.832 56.100 -0.178 0.000 0.957 280 R CB -0.262 29.958 30.300 -0.133 0.000 0.867 280 R HN 0.302 nan 8.270 nan 0.000 0.441 281 M N -1.249 118.313 119.600 -0.063 0.000 2.492 281 M HA 0.123 4.603 4.480 -0.000 0.000 0.262 281 M C 0.990 177.329 176.300 0.065 0.000 1.090 281 M CA 1.236 56.534 55.300 -0.003 0.000 1.110 281 M CB -0.310 32.291 32.600 0.000 0.000 1.407 281 M HN 0.474 nan 8.290 nan 0.000 0.470 282 G N 2.346 111.222 108.800 0.127 0.000 2.273 282 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.280 282 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.280 282 G C -0.144 174.947 174.900 0.320 0.000 1.047 282 G CA 0.001 45.315 45.100 0.358 0.000 0.869 282 G HN 0.596 nan 8.290 nan 0.000 0.502 283 Q N -0.386 119.592 119.800 0.297 0.000 2.389 283 Q HA 0.546 4.885 4.340 -0.000 0.000 0.244 283 Q C 0.059 176.175 176.000 0.193 0.000 1.056 283 Q CA -0.242 55.636 55.803 0.125 0.000 0.908 283 Q CB 0.470 29.249 28.738 0.068 0.000 1.273 283 Q HN 0.816 nan 8.270 nan 0.000 0.471 284 Y N -0.463 119.757 120.300 -0.134 0.000 2.728 284 Y HA 0.683 5.233 4.550 -0.000 0.000 0.330 284 Y C -0.651 174.988 175.900 -0.435 0.000 1.234 284 Y CA -1.370 56.471 58.100 -0.430 0.000 1.070 284 Y CB 1.353 39.234 38.460 -0.965 0.000 1.300 284 Y HN 0.537 nan 8.280 nan 0.000 0.467 285 E N -0.093 119.855 120.200 -0.420 0.000 2.456 285 E HA 0.507 4.857 4.350 -0.000 0.000 0.278 285 E C -2.092 174.163 176.600 -0.575 0.000 1.034 285 E CA -1.059 55.052 56.400 -0.481 0.000 0.846 285 E CB 1.908 31.470 29.700 -0.229 0.000 1.460 285 E HN 0.515 nan 8.360 nan 0.000 0.463 286 F N 1.164 120.932 119.950 -0.305 0.000 2.532 286 F HA 0.334 4.861 4.527 -0.000 0.000 0.313 286 F C -2.077 173.625 175.800 -0.164 0.000 1.301 286 F CA -1.879 55.704 58.000 -0.695 0.000 1.154 286 F CB 1.092 39.556 39.000 -0.893 0.000 1.335 286 F HN 0.066 nan 8.300 nan 0.000 0.542 287 P HA -0.051 nan 4.420 nan 0.000 0.265 287 P C -0.295 177.206 177.300 0.335 0.000 1.193 287 P CA 0.146 63.402 63.100 0.259 0.000 0.765 287 P CB 0.673 32.523 31.700 0.250 0.000 0.823 288 N N 4.227 123.049 118.700 0.204 0.000 2.453 288 N HA 0.051 4.791 4.740 -0.000 0.000 0.253 288 N C -1.371 174.189 175.510 0.084 0.000 1.252 288 N CA -0.856 52.277 53.050 0.138 0.000 0.917 288 N CB -0.167 38.376 38.487 0.093 0.000 1.117 288 N HN 0.356 nan 8.380 nan 0.000 0.442 289 P HA -0.015 nan 4.420 nan 0.000 0.218 289 P C 0.701 177.920 177.300 -0.136 0.000 1.152 289 P CA 1.014 64.079 63.100 -0.058 0.000 0.826 289 P CB 0.351 31.966 31.700 -0.142 0.000 0.790 290 E N -1.058 119.006 120.200 -0.228 0.000 2.130 290 E HA -0.183 4.166 4.350 -0.000 0.000 0.196 290 E C 1.264 177.722 176.600 -0.237 0.000 0.998 290 E CA 1.274 57.471 56.400 -0.338 0.000 0.806 290 E CB -0.836 28.729 29.700 -0.224 0.000 0.738 290 E HN 0.441 nan 8.360 nan 0.000 0.459 291 W N 0.111 121.399 121.300 -0.021 0.000 3.290 291 W HA 0.204 4.864 4.660 -0.001 0.000 0.287 291 W C 1.947 178.453 176.519 -0.022 0.000 1.288 291 W CA 0.129 57.462 57.345 -0.021 0.000 1.725 291 W CB 0.090 29.569 29.460 0.031 0.000 1.103 291 W HN -0.086 nan 8.180 nan 0.000 0.670 292 S N 0.814 116.604 115.700 0.149 0.000 2.380 292 S HA -0.264 4.206 4.470 -0.000 0.000 0.229 292 S C 1.096 175.739 174.600 0.070 0.000 1.043 292 S CA 1.777 60.038 58.200 0.102 0.000 1.038 292 S CB -0.325 62.927 63.200 0.086 0.000 0.872 292 S HN 0.449 nan 8.310 nan 0.000 0.456 293 E N 0.378 120.610 120.200 0.053 0.000 2.451 293 E HA 0.201 4.551 4.350 -0.000 0.000 0.194 293 E C -0.908 175.700 176.600 0.013 0.000 1.027 293 E CA -0.188 56.229 56.400 0.029 0.000 0.914 293 E CB 0.622 30.335 29.700 0.022 0.000 1.054 293 E HN 0.161 nan 8.360 nan 0.000 0.461 294 V N 2.154 122.084 119.914 0.026 0.000 2.439 294 V HA 0.131 4.251 4.120 -0.000 0.000 0.282 294 V C 0.519 176.608 176.094 -0.008 0.000 1.039 294 V CA -0.798 61.509 62.300 0.010 0.000 0.913 294 V CB 1.447 33.306 31.823 0.060 0.000 0.983 294 V HN 0.238 nan 8.190 nan 0.000 0.460 295 S N 2.544 118.218 115.700 -0.044 0.000 2.603 295 S HA 0.192 4.662 4.470 -0.000 0.000 0.268 295 S C 0.972 175.500 174.600 -0.121 0.000 1.317 295 S CA -0.110 58.055 58.200 -0.059 0.000 1.012 295 S CB 1.335 64.513 63.200 -0.038 0.000 0.926 295 S HN 0.765 nan 8.310 nan 0.000 0.539 296 E N 0.859 120.994 120.200 -0.107 0.000 2.118 296 E HA -0.202 4.147 4.350 -0.000 0.000 0.195 296 E C 1.840 178.356 176.600 -0.140 0.000 0.992 296 E CA 1.881 58.197 56.400 -0.139 0.000 0.804 296 E CB -0.345 29.301 29.700 -0.089 0.000 0.741 296 E HN 0.856 nan 8.360 nan 0.000 0.458 297 E N -0.407 119.736 120.200 -0.095 0.000 2.049 297 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 297 E C 1.996 178.474 176.600 -0.204 0.000 1.007 297 E CA 1.951 58.309 56.400 -0.069 0.000 0.809 297 E CB -0.064 29.640 29.700 0.006 0.000 0.749 297 E HN 0.228 nan 8.360 nan 0.000 0.450 298 V N 1.423 121.121 119.914 -0.360 0.000 2.295 298 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 298 V C 2.393 178.247 176.094 -0.399 0.000 1.049 298 V CA 2.029 63.969 62.300 -0.599 0.000 1.024 298 V CB -0.455 30.990 31.823 -0.630 0.000 0.648 298 V HN 0.251 nan 8.190 nan 0.000 0.447 299 K N -0.808 119.366 120.400 -0.377 0.000 2.097 299 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 299 K C 2.104 178.531 176.600 -0.288 0.000 1.049 299 K CA 1.614 57.550 56.287 -0.585 0.000 0.933 299 K CB -0.265 31.707 32.500 -0.880 0.000 0.717 299 K HN 0.304 nan 8.250 nan 0.000 0.442 300 M N 0.955 120.441 119.600 -0.190 0.000 2.254 300 M HA -0.074 4.405 4.480 -0.000 0.000 0.265 300 M C 1.820 178.114 176.300 -0.010 0.000 1.066 300 M CA 0.990 56.253 55.300 -0.063 0.000 1.123 300 M CB -0.194 32.388 32.600 -0.030 0.000 1.388 300 M HN 0.041 nan 8.290 nan 0.000 0.425 301 L N 0.181 121.361 121.223 -0.072 0.000 1.976 301 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 301 L C 2.141 179.010 176.870 -0.001 0.000 1.071 301 L CA 1.959 56.761 54.840 -0.064 0.000 0.746 301 L CB -0.962 40.902 42.059 -0.325 0.000 0.890 301 L HN 0.371 nan 8.230 nan 0.000 0.432 302 I N -0.617 119.943 120.570 -0.017 0.000 2.185 302 I HA -0.401 3.768 4.170 -0.000 0.000 0.246 302 I C 2.657 178.808 176.117 0.057 0.000 1.088 302 I CA 1.518 62.842 61.300 0.039 0.000 1.347 302 I CB -0.365 37.730 38.000 0.158 0.000 1.041 302 I HN 0.306 nan 8.210 nan 0.000 0.415 303 R N 0.353 120.948 120.500 0.158 0.000 2.159 303 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 303 R C 1.955 178.331 176.300 0.127 0.000 1.131 303 R CA 1.450 57.672 56.100 0.203 0.000 0.982 303 R CB -0.474 29.945 30.300 0.199 0.000 0.868 303 R HN 0.526 nan 8.270 nan 0.000 0.453 304 N N 0.349 119.107 118.700 0.096 0.000 2.398 304 N HA -0.031 4.708 4.740 -0.000 0.000 0.188 304 N C 1.316 176.882 175.510 0.093 0.000 1.122 304 N CA 0.167 53.279 53.050 0.102 0.000 0.866 304 N CB 0.404 38.958 38.487 0.111 0.000 0.970 304 N HN 0.215 nan 8.380 nan 0.000 0.462 305 L N 0.136 121.385 121.223 0.043 0.000 2.286 305 L HA 0.172 4.512 4.340 -0.000 0.000 0.203 305 L C 1.745 178.581 176.870 -0.057 0.000 1.068 305 L CA 0.271 55.107 54.840 -0.006 0.000 0.811 305 L CB 0.038 42.051 42.059 -0.076 0.000 0.989 305 L HN 0.106 nan 8.230 nan 0.000 0.467 306 L N 0.315 121.430 121.223 -0.179 0.000 2.645 306 L HA 0.035 4.375 4.340 -0.000 0.000 0.235 306 L C 0.387 177.362 176.870 0.175 0.000 1.150 306 L CA -0.075 54.545 54.840 -0.366 0.000 0.911 306 L CB -0.501 41.161 42.059 -0.662 0.000 1.077 306 L HN 0.089 nan 8.230 nan 0.000 0.438 307 K N 0.898 121.432 120.400 0.223 0.000 2.524 307 K HA -0.038 4.281 4.320 -0.000 0.000 0.279 307 K C 1.535 178.364 176.600 0.381 0.000 0.993 307 K CA 0.425 56.874 56.287 0.270 0.000 1.030 307 K CB 0.964 33.571 32.500 0.180 0.000 0.891 307 K HN 0.174 nan 8.250 nan 0.000 0.488 308 T N -1.448 113.282 114.554 0.293 0.000 2.904 308 T HA -0.095 4.254 4.350 -0.000 0.000 0.267 308 T C 0.694 175.422 174.700 0.046 0.000 1.059 308 T CA 0.413 62.608 62.100 0.157 0.000 1.137 308 T CB 0.127 69.036 68.868 0.068 0.000 0.879 308 T HN 0.372 nan 8.240 nan 0.000 0.467 309 E N 3.602 123.841 120.200 0.066 0.000 2.070 309 E HA 0.229 4.579 4.350 -0.000 0.000 0.282 309 E C -1.472 175.155 176.600 0.045 0.000 1.104 309 E CA -3.070 53.349 56.400 0.032 0.000 0.876 309 E CB 1.235 30.958 29.700 0.038 0.000 1.055 309 E HN 0.191 nan 8.360 nan 0.000 0.401 310 P HA -0.187 nan 4.420 nan 0.000 0.217 310 P C 0.793 178.120 177.300 0.044 0.000 1.148 310 P CA 1.377 64.498 63.100 0.036 0.000 0.828 310 P CB -0.087 31.611 31.700 -0.003 0.000 0.783 311 T N -4.038 110.534 114.554 0.030 0.000 3.227 311 T HA 0.010 4.360 4.350 -0.000 0.000 0.257 311 T C 1.586 176.315 174.700 0.047 0.000 1.162 311 T CA 0.462 62.582 62.100 0.033 0.000 1.051 311 T CB -0.625 68.256 68.868 0.021 0.000 0.953 311 T HN 0.222 nan 8.240 nan 0.000 0.535 312 Q N 0.165 120.001 119.800 0.061 0.000 2.352 312 Q HA 0.181 4.521 4.340 -0.000 0.000 0.212 312 Q C 0.708 176.762 176.000 0.090 0.000 0.888 312 Q CA -0.078 55.768 55.803 0.071 0.000 0.934 312 Q CB 0.554 29.337 28.738 0.075 0.000 1.093 312 Q HN 0.595 nan 8.270 nan 0.000 0.523 313 R N 1.200 121.761 120.500 0.102 0.000 2.649 313 R HA 0.245 4.585 4.340 -0.000 0.000 0.270 313 R C 0.671 177.037 176.300 0.110 0.000 1.105 313 R CA -0.180 55.991 56.100 0.117 0.000 1.193 313 R CB 0.298 30.680 30.300 0.137 0.000 1.120 313 R HN 0.109 nan 8.270 nan 0.000 0.561 314 M N 0.023 119.697 119.600 0.123 0.000 2.242 314 M HA 0.155 4.634 4.480 -0.000 0.000 0.344 314 M C 0.050 176.431 176.300 0.136 0.000 1.140 314 M CA -0.219 55.164 55.300 0.138 0.000 1.160 314 M CB 1.002 33.710 32.600 0.180 0.000 1.491 314 M HN 0.676 nan 8.290 nan 0.000 0.459 315 T N 0.621 115.258 114.554 0.138 0.000 2.813 315 T HA 0.229 4.579 4.350 -0.000 0.000 0.297 315 T C 1.518 176.326 174.700 0.181 0.000 1.036 315 T CA -0.786 61.404 62.100 0.149 0.000 1.044 315 T CB 0.511 69.457 68.868 0.130 0.000 0.993 315 T HN 0.658 nan 8.240 nan 0.000 0.535 316 I N -0.094 120.584 120.570 0.180 0.000 2.179 316 I HA -0.090 4.080 4.170 -0.000 0.000 0.242 316 I C 2.237 178.485 176.117 0.218 0.000 1.088 316 I CA 1.342 62.748 61.300 0.178 0.000 1.357 316 I CB -3.007 35.038 38.000 0.074 0.000 1.051 316 I HN 0.705 nan 8.210 nan 0.000 0.409 317 T N 1.763 116.417 114.554 0.167 0.000 2.653 317 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 317 T C 1.776 176.567 174.700 0.152 0.000 1.035 317 T CA 2.280 64.465 62.100 0.142 0.000 1.154 317 T CB -0.445 68.490 68.868 0.113 0.000 0.862 317 T HN 0.525 nan 8.240 nan 0.000 0.441 318 E N 0.165 120.464 120.200 0.165 0.000 2.072 318 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 318 E C 1.855 178.594 176.600 0.231 0.000 0.985 318 E CA 0.756 57.255 56.400 0.165 0.000 0.801 318 E CB -0.324 29.465 29.700 0.149 0.000 0.750 318 E HN 0.433 nan 8.360 nan 0.000 0.452 319 F N 1.224 121.242 119.950 0.113 0.000 2.065 319 F HA -0.253 4.273 4.527 -0.000 0.000 0.298 319 F C 2.119 178.002 175.800 0.138 0.000 1.112 319 F CA 1.421 59.495 58.000 0.125 0.000 1.212 319 F CB -0.022 39.027 39.000 0.081 0.000 0.975 319 F HN -0.012 nan 8.300 nan 0.000 0.476 320 M N -0.128 119.599 119.600 0.211 0.000 2.374 320 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 320 M C 1.442 177.764 176.300 0.037 0.000 1.067 320 M CA 1.302 56.655 55.300 0.089 0.000 1.103 320 M CB -1.539 31.147 32.600 0.143 0.000 1.402 320 M HN 0.321 nan 8.290 nan 0.000 0.444 321 N N -1.194 117.545 118.700 0.065 0.000 2.353 321 N HA -0.063 4.676 4.740 -0.000 0.000 0.185 321 N C 0.459 175.995 175.510 0.044 0.000 1.098 321 N CA -0.144 52.933 53.050 0.046 0.000 0.872 321 N CB 0.273 38.789 38.487 0.049 0.000 0.970 321 N HN 0.262 nan 8.380 nan 0.000 0.467 322 H N 2.754 121.793 119.070 -0.052 0.000 2.929 322 H HA 0.037 4.593 4.556 -0.000 0.000 0.317 322 H C -1.523 173.795 175.328 -0.016 0.000 1.031 322 H CA -1.352 54.672 56.048 -0.039 0.000 1.466 322 H CB 1.273 30.983 29.762 -0.086 0.000 1.482 322 H HN 0.112 nan 8.280 nan 0.000 0.561 323 P HA -0.182 nan 4.420 nan 0.000 0.222 323 P C 1.374 178.807 177.300 0.221 0.000 1.142 323 P CA 1.125 64.302 63.100 0.127 0.000 0.788 323 P CB -0.146 31.589 31.700 0.058 0.000 0.767 324 W N 0.007 121.433 121.300 0.210 0.000 2.770 324 W HA 0.071 4.731 4.660 -0.001 0.000 0.256 324 W C 1.656 178.105 176.519 -0.117 0.000 1.291 324 W CA 0.562 57.906 57.345 -0.002 0.000 1.396 324 W CB 0.069 29.469 29.460 -0.101 0.000 1.114 324 W HN -0.249 nan 8.180 nan 0.000 0.637 325 I N -0.583 119.954 120.570 -0.055 0.000 3.300 325 I HA -0.056 4.114 4.170 -0.000 0.000 0.279 325 I C 2.139 178.154 176.117 -0.169 0.000 1.172 325 I CA 0.676 61.839 61.300 -0.229 0.000 1.431 325 I CB -0.969 36.835 38.000 -0.328 0.000 1.240 325 I HN -0.017 nan 8.210 nan 0.000 0.453 326 M N 0.412 119.963 119.600 -0.082 0.000 2.175 326 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 326 M C 0.428 176.683 176.300 -0.075 0.000 1.063 326 M CA 1.692 56.958 55.300 -0.057 0.000 1.119 326 M CB 0.096 32.685 32.600 -0.019 0.000 1.377 326 M HN 0.199 nan 8.290 nan 0.000 0.415 327 Q N -0.720 119.025 119.800 -0.091 0.000 2.628 327 Q HA 0.149 4.489 4.340 -0.000 0.000 0.397 327 Q C 1.057 176.947 176.000 -0.183 0.000 0.916 327 Q CA -0.129 55.612 55.803 -0.104 0.000 1.071 327 Q CB 0.535 29.234 28.738 -0.065 0.000 1.367 327 Q HN 0.380 nan 8.270 nan 0.000 0.404 328 S N -0.175 115.377 115.700 -0.246 0.000 2.370 328 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 328 S C 2.063 176.482 174.600 -0.301 0.000 1.033 328 S CA 1.975 59.943 58.200 -0.386 0.000 1.011 328 S CB -0.765 62.212 63.200 -0.372 0.000 0.852 328 S HN 0.598 nan 8.310 nan 0.000 0.457 329 T N -0.739 113.697 114.554 -0.196 0.000 3.139 329 T HA 0.114 4.464 4.350 -0.000 0.000 0.267 329 T C 1.124 175.747 174.700 -0.128 0.000 1.164 329 T CA 0.710 62.721 62.100 -0.148 0.000 1.075 329 T CB -0.491 68.315 68.868 -0.102 0.000 0.904 329 T HN 0.576 nan 8.240 nan 0.000 0.540 330 K N 1.156 121.475 120.400 -0.136 0.000 2.373 330 K HA 0.295 4.614 4.320 -0.000 0.000 0.202 330 K C 0.550 177.089 176.600 -0.102 0.000 1.025 330 K CA -0.199 56.029 56.287 -0.098 0.000 1.115 330 K CB 0.990 33.449 32.500 -0.069 0.000 0.858 330 K HN 0.486 nan 8.250 nan 0.000 0.525 331 V N 0.497 120.313 119.914 -0.164 0.000 2.732 331 V HA 0.302 4.422 4.120 -0.000 0.000 0.297 331 V C -2.413 173.631 176.094 -0.084 0.000 1.060 331 V CA -2.279 59.943 62.300 -0.131 0.000 1.038 331 V CB 0.487 32.150 31.823 -0.266 0.000 1.003 331 V HN -0.014 nan 8.190 nan 0.000 0.481 332 P HA 0.054 nan 4.420 nan 0.000 0.265 332 P C -0.493 176.775 177.300 -0.053 0.000 1.187 332 P CA 0.212 63.295 63.100 -0.028 0.000 0.766 332 P CB 0.350 32.052 31.700 0.004 0.000 0.820 333 Q N 0.518 120.279 119.800 -0.065 0.000 2.938 333 Q HA 0.081 4.420 4.340 -0.000 0.000 0.343 333 Q C 0.679 176.632 176.000 -0.078 0.000 1.185 333 Q CA 0.040 55.789 55.803 -0.089 0.000 0.939 333 Q CB -0.519 28.170 28.738 -0.082 0.000 1.480 333 Q HN 0.466 nan 8.270 nan 0.000 0.442 334 T N 0.390 114.905 114.554 -0.064 0.000 2.851 334 T HA 0.248 4.597 4.350 -0.000 0.000 0.298 334 T C -2.284 172.375 174.700 -0.070 0.000 0.977 334 T CA -1.849 60.221 62.100 -0.050 0.000 1.126 334 T CB 0.870 69.723 68.868 -0.026 0.000 0.916 334 T HN 0.106 nan 8.240 nan 0.000 0.529 335 P HA 0.264 nan 4.420 nan 0.000 0.271 335 P C -0.725 176.534 177.300 -0.069 0.000 1.216 335 P CA -0.261 62.797 63.100 -0.071 0.000 0.771 335 P CB 0.676 32.332 31.700 -0.072 0.000 0.864 336 L N 2.848 124.045 121.223 -0.044 0.000 2.303 336 L HA 0.374 4.714 4.340 -0.000 0.000 0.266 336 L C 2.017 178.876 176.870 -0.018 0.000 1.011 336 L CA -1.008 53.833 54.840 0.001 0.000 0.818 336 L CB 1.340 43.432 42.059 0.055 0.000 1.326 336 L HN 0.449 nan 8.230 nan 0.000 0.435 337 H N -0.193 118.868 119.070 -0.015 0.000 2.547 337 H HA -0.068 4.487 4.556 -0.000 0.000 0.272 337 H C 1.308 176.647 175.328 0.018 0.000 0.989 337 H CA 1.065 57.118 56.048 0.007 0.000 1.214 337 H CB 0.226 29.990 29.762 0.003 0.000 1.389 337 H HN 0.748 nan 8.280 nan 0.000 0.577 338 T N 0.402 115.031 114.554 0.126 0.000 2.635 338 T HA -0.282 4.067 4.350 -0.000 0.000 0.265 338 T C 2.296 176.985 174.700 -0.018 0.000 1.058 338 T CA 2.126 64.245 62.100 0.033 0.000 1.162 338 T CB -0.377 68.512 68.868 0.034 0.000 0.859 338 T HN 0.335 nan 8.240 nan 0.000 0.449 339 S N 0.181 115.876 115.700 -0.010 0.000 2.355 339 S HA -0.060 4.410 4.470 -0.000 0.000 0.222 339 S C 2.200 176.809 174.600 0.015 0.000 1.031 339 S CA 1.099 59.284 58.200 -0.025 0.000 0.993 339 S CB -0.272 62.924 63.200 -0.006 0.000 0.859 339 S HN 0.415 nan 8.310 nan 0.000 0.453 340 R N 0.428 120.951 120.500 0.038 0.000 2.091 340 R HA -0.079 4.261 4.340 -0.000 0.000 0.238 340 R C 2.113 178.454 176.300 0.069 0.000 1.136 340 R CA 1.828 57.959 56.100 0.051 0.000 0.959 340 R CB -0.612 29.723 30.300 0.059 0.000 0.856 340 R HN 0.394 nan 8.270 nan 0.000 0.437 341 V N 1.634 121.607 119.914 0.098 0.000 2.295 341 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 341 V C 2.489 178.626 176.094 0.072 0.000 1.049 341 V CA 1.742 64.111 62.300 0.114 0.000 1.024 341 V CB -0.467 31.468 31.823 0.186 0.000 0.648 341 V HN 0.334 nan 8.190 nan 0.000 0.447 342 L N -0.316 120.929 121.223 0.035 0.000 2.051 342 L HA -0.270 4.070 4.340 -0.000 0.000 0.214 342 L C 2.636 179.520 176.870 0.023 0.000 1.076 342 L CA 1.866 56.713 54.840 0.011 0.000 0.758 342 L CB -0.760 41.289 42.059 -0.017 0.000 0.890 342 L HN 0.331 nan 8.230 nan 0.000 0.433 343 K N -0.457 119.958 120.400 0.025 0.000 2.097 343 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 343 K C 1.949 178.564 176.600 0.027 0.000 1.050 343 K CA 0.907 57.209 56.287 0.024 0.000 0.938 343 K CB -0.074 32.439 32.500 0.021 0.000 0.718 343 K HN 0.277 nan 8.250 nan 0.000 0.442 344 E N 0.755 120.975 120.200 0.032 0.000 2.285 344 E HA -0.112 4.237 4.350 -0.000 0.000 0.194 344 E C 0.857 177.471 176.600 0.024 0.000 0.997 344 E CA 0.937 57.354 56.400 0.028 0.000 0.845 344 E CB 0.050 29.770 29.700 0.033 0.000 0.782 344 E HN 0.209 nan 8.360 nan 0.000 0.491 345 D N -0.047 120.371 120.400 0.031 0.000 2.402 345 D HA 0.055 4.695 4.640 -0.000 0.000 0.216 345 D C 1.447 177.764 176.300 0.029 0.000 1.128 345 D CA -0.022 53.995 54.000 0.030 0.000 0.833 345 D CB 0.215 41.047 40.800 0.055 0.000 0.971 345 D HN -0.056 nan 8.370 nan 0.000 0.503 346 K N 0.327 120.743 120.400 0.027 0.000 2.089 346 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 346 K C 0.741 177.358 176.600 0.028 0.000 1.048 346 K CA 0.993 57.298 56.287 0.029 0.000 0.926 346 K CB 0.234 32.750 32.500 0.027 0.000 0.714 346 K HN 0.177 nan 8.250 nan 0.000 0.448 347 E N 0.000 120.213 120.200 0.021 0.000 2.725 347 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 347 E CA 0.000 56.410 56.400 0.017 0.000 0.976 347 E CB 0.000 29.705 29.700 0.008 0.000 0.812 347 E HN 0.000 nan 8.360 nan 0.000 0.440