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 2qd2_1_B DATA FIRST_RESID 65 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPAIAKR DATA SEQUENCE RTPKIQEQYR RIGGGSPIKI WTSKQGEGMV KLLDELSPNT APHKYYIGFR DATA SEQUENCE YVHPLTEEAI EEMERDGLER AIAFTQYPQY SCSTTGSSLN AIYRYYNQVG DATA SEQUENCE RKPTMKWSTI DRWPTHHLLI QCFADHILKE LDHFPLEKRS EVVILFSAHS DATA SEQUENCE LPMSVVNRGD PYPQEVSATV QKVMERLEYC NPYRLVWQSK VGPMPWLGPQ DATA SEQUENCE TDESIKGLCE RGRKNILLVP IAFTSDHIET LYELDIEYSQ VLAKECGVEN DATA SEQUENCE IRRAESLNGN PLFSKALADL VHSHIQSNEL CSKQLTLSCP LCVNPVCRET DATA SEQUENCE KSFFTSQQL 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 65 R HA 0.000 nan 4.340 nan 0.000 0.208 65 R C 0.000 176.288 176.300 -0.020 0.000 0.893 65 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 65 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 66 K N 0.453 120.841 120.400 -0.019 0.000 2.455 66 K HA 0.148 4.473 4.320 0.008 0.000 0.269 66 K C -2.180 174.405 176.600 -0.024 0.000 0.972 66 K CA -0.828 55.448 56.287 -0.018 0.000 0.938 66 K CB -0.133 32.360 32.500 -0.013 0.000 0.931 66 K HN 0.263 nan 8.250 nan 0.000 0.507 67 P HA 0.030 nan 4.420 nan 0.000 0.270 67 P C -0.347 176.935 177.300 -0.030 0.000 1.242 67 P CA -0.144 62.947 63.100 -0.015 0.000 0.768 67 P CB 1.172 32.888 31.700 0.027 0.000 0.820 68 K N 2.082 122.437 120.400 -0.074 0.000 2.078 68 K HA 0.067 4.391 4.320 0.008 0.000 0.203 68 K C 0.065 176.604 176.600 -0.102 0.000 1.043 68 K CA 0.975 57.205 56.287 -0.096 0.000 0.960 68 K CB 0.276 32.694 32.500 -0.136 0.000 0.761 68 K HN 0.323 nan 8.250 nan 0.000 0.448 69 T N 0.417 114.887 114.554 -0.139 0.000 2.792 69 T HA 0.471 4.826 4.350 0.008 0.000 0.280 69 T C -0.496 174.228 174.700 0.040 0.000 0.990 69 T CA -0.826 61.227 62.100 -0.079 0.000 0.960 69 T CB 1.682 70.484 68.868 -0.110 0.000 0.939 69 T HN 0.295 nan 8.240 nan 0.000 0.439 70 G N 2.002 110.830 108.800 0.046 0.000 2.379 70 G HA2 0.630 4.595 3.960 0.008 0.000 0.327 70 G HA3 0.630 4.595 3.960 0.008 0.000 0.327 70 G C -0.835 174.156 174.900 0.152 0.000 1.145 70 G CA -0.585 44.621 45.100 0.175 0.000 0.905 70 G HN 0.622 nan 8.290 nan 0.000 0.466 71 I N 2.251 122.995 120.570 0.291 0.000 2.359 71 I HA 0.204 4.379 4.170 0.008 0.000 0.284 71 I C -0.351 175.976 176.117 0.351 0.000 1.018 71 I CA -0.623 60.842 61.300 0.276 0.000 1.173 71 I CB 1.768 39.930 38.000 0.270 0.000 1.326 71 I HN 0.277 nan 8.210 nan 0.000 0.462 72 L N 7.780 129.182 121.223 0.299 0.000 2.268 72 L HA 0.470 4.815 4.340 0.008 0.000 0.289 72 L C -0.246 176.786 176.870 0.269 0.000 1.064 72 L CA 0.038 55.058 54.840 0.301 0.000 0.824 72 L CB 0.263 42.512 42.059 0.317 0.000 1.202 72 L HN 0.498 nan 8.230 nan 0.000 0.433 73 M N 6.793 126.507 119.600 0.191 0.000 2.193 73 M HA 0.282 4.766 4.480 0.008 0.000 0.342 73 M C -0.724 175.606 176.300 0.050 0.000 1.413 73 M CA 0.106 55.436 55.300 0.050 0.000 1.191 73 M CB 0.237 32.824 32.600 -0.021 0.000 1.633 73 M HN 0.445 nan 8.290 nan 0.000 0.458 74 L N 3.958 125.232 121.223 0.084 0.000 2.312 74 L HA 0.534 4.879 4.340 0.008 0.000 0.281 74 L C 0.260 177.210 176.870 0.133 0.000 1.070 74 L CA -0.347 54.579 54.840 0.144 0.000 0.805 74 L CB 0.670 42.849 42.059 0.202 0.000 1.174 74 L HN 0.703 nan 8.230 nan 0.000 0.434 75 N N 1.435 120.269 118.700 0.224 0.000 3.185 75 N HA 0.241 4.985 4.740 0.008 0.000 0.238 75 N C 0.142 175.789 175.510 0.228 0.000 1.451 75 N CA -0.564 52.566 53.050 0.133 0.000 0.888 75 N CB 1.522 40.068 38.487 0.098 0.000 1.413 75 N HN 0.661 nan 8.380 nan 0.000 0.511 76 M N -0.078 119.628 119.600 0.176 0.000 2.349 76 M HA 0.288 4.772 4.480 0.008 0.000 0.266 76 M C 0.997 177.271 176.300 -0.044 0.000 1.076 76 M CA 1.502 56.816 55.300 0.024 0.000 1.126 76 M CB -0.422 32.320 32.600 0.237 0.000 1.392 76 M HN 0.611 nan 8.290 nan 0.000 0.440 77 G N 0.148 108.753 108.800 -0.325 0.000 2.615 77 G HA2 0.217 4.182 3.960 0.008 0.000 0.218 77 G HA3 0.217 4.182 3.960 0.008 0.000 0.218 77 G C -0.306 174.347 174.900 -0.412 0.000 1.339 77 G CA -0.556 43.941 45.100 -1.005 0.000 0.884 77 G HN 1.234 nan 8.290 nan 0.000 0.559 78 G N -0.994 107.505 108.800 -0.502 0.000 2.556 78 G HA2 0.788 4.753 3.960 0.008 0.000 0.294 78 G HA3 0.788 4.753 3.960 0.008 0.000 0.294 78 G C -3.225 171.276 174.900 -0.664 0.000 1.516 78 G CA 0.265 44.960 45.100 -0.675 0.000 0.824 78 G HN 0.921 nan 8.290 nan 0.000 0.535 79 P HA 0.098 nan 4.420 nan 0.000 0.266 79 P C 0.492 177.537 177.300 -0.425 0.000 1.215 79 P CA 0.200 62.941 63.100 -0.598 0.000 0.763 79 P CB 2.002 33.274 31.700 -0.714 0.000 0.806 80 E N 2.852 122.927 120.200 -0.209 0.000 2.106 80 E HA -0.080 4.274 4.350 0.008 0.000 0.192 80 E C 0.390 176.920 176.600 -0.116 0.000 0.984 80 E CA 0.980 57.307 56.400 -0.121 0.000 0.806 80 E CB 0.320 29.998 29.700 -0.036 0.000 0.750 80 E HN 0.632 nan 8.360 nan 0.000 0.458 81 T N -3.810 110.674 114.554 -0.117 0.000 2.865 81 T HA 0.304 4.659 4.350 0.008 0.000 0.294 81 T C 1.017 175.659 174.700 -0.096 0.000 1.119 81 T CA -0.800 61.253 62.100 -0.080 0.000 1.007 81 T CB 0.905 69.754 68.868 -0.032 0.000 1.225 81 T HN 0.028 nan 8.240 nan 0.000 0.515 82 L N 0.667 121.863 121.223 -0.046 0.000 2.265 82 L HA 0.095 4.440 4.340 0.008 0.000 0.215 82 L C 2.757 179.632 176.870 0.008 0.000 1.117 82 L CA 1.531 56.362 54.840 -0.015 0.000 0.782 82 L CB -0.830 41.249 42.059 0.032 0.000 0.914 82 L HN 1.011 nan 8.230 nan 0.000 0.441 83 G N -0.782 108.022 108.800 0.008 0.000 2.534 83 G HA2 -0.170 3.794 3.960 0.008 0.000 0.217 83 G HA3 -0.170 3.794 3.960 0.008 0.000 0.217 83 G C 1.014 175.944 174.900 0.050 0.000 1.128 83 G CA 0.359 45.478 45.100 0.031 0.000 0.784 83 G HN 0.330 nan 8.290 nan 0.000 0.542 84 D N 0.120 120.532 120.400 0.021 0.000 2.339 84 D HA 0.059 4.704 4.640 0.008 0.000 0.217 84 D C 2.435 178.780 176.300 0.075 0.000 1.050 84 D CA -0.058 53.971 54.000 0.048 0.000 0.856 84 D CB 0.676 41.478 40.800 0.003 0.000 0.922 84 D HN 0.168 nan 8.370 nan 0.000 0.518 85 V N 1.168 121.117 119.914 0.059 0.000 2.332 85 V HA -0.269 3.855 4.120 0.008 0.000 0.248 85 V C 2.444 178.677 176.094 0.231 0.000 1.055 85 V CA 1.580 63.959 62.300 0.131 0.000 1.038 85 V CB -0.594 31.307 31.823 0.130 0.000 0.651 85 V HN 0.414 nan 8.190 nan 0.000 0.450 86 H N 0.629 119.777 119.070 0.130 0.000 2.267 86 H HA -0.185 4.373 4.556 0.004 0.000 0.297 86 H C 2.049 177.447 175.328 0.117 0.000 1.080 86 H CA 2.217 58.336 56.048 0.119 0.000 1.278 86 H CB -0.174 29.640 29.762 0.086 0.000 1.365 86 H HN 0.396 nan 8.280 nan 0.000 0.489 87 D N -0.012 120.526 120.400 0.229 0.000 2.264 87 D HA -0.120 4.525 4.640 0.008 0.000 0.208 87 D C 2.039 178.392 176.300 0.088 0.000 0.966 87 D CA 0.393 54.484 54.000 0.151 0.000 0.864 87 D CB -0.594 40.331 40.800 0.209 0.000 0.933 87 D HN 0.349 nan 8.370 nan 0.000 0.499 88 F N 1.345 121.282 119.950 -0.022 0.000 2.113 88 F HA -0.070 4.459 4.527 0.004 0.000 0.297 88 F C 1.971 177.683 175.800 -0.146 0.000 1.103 88 F CA 1.075 59.051 58.000 -0.039 0.000 1.248 88 F CB -0.391 38.583 39.000 -0.043 0.000 0.999 88 F HN -0.147 nan 8.300 nan 0.000 0.475 89 L N -0.304 120.746 121.223 -0.288 0.000 2.141 89 L HA -0.152 4.193 4.340 0.008 0.000 0.209 89 L C 2.399 179.071 176.870 -0.330 0.000 1.094 89 L CA 0.690 55.267 54.840 -0.438 0.000 0.763 89 L CB -0.746 41.279 42.059 -0.057 0.000 0.908 89 L HN 0.306 nan 8.230 nan 0.000 0.437 90 L N 0.212 121.281 121.223 -0.257 0.000 1.994 90 L HA -0.199 4.146 4.340 0.008 0.000 0.208 90 L C 2.679 179.455 176.870 -0.157 0.000 1.071 90 L CA 1.804 56.544 54.840 -0.167 0.000 0.745 90 L CB -0.522 41.448 42.059 -0.149 0.000 0.892 90 L HN 0.080 nan 8.230 nan 0.000 0.431 91 R N -0.768 119.624 120.500 -0.181 0.000 2.152 91 R HA -0.129 4.216 4.340 0.008 0.000 0.232 91 R C 2.306 178.363 176.300 -0.404 0.000 1.117 91 R CA 1.556 57.576 56.100 -0.133 0.000 0.981 91 R CB -0.516 29.810 30.300 0.043 0.000 0.870 91 R HN 0.452 nan 8.270 nan 0.000 0.451 92 L N -0.231 120.445 121.223 -0.912 0.000 2.044 92 L HA -0.064 4.281 4.340 0.008 0.000 0.205 92 L C 1.564 177.943 176.870 -0.819 0.000 1.075 92 L CA 1.396 55.356 54.840 -1.466 0.000 0.747 92 L CB -0.091 40.902 42.059 -1.776 0.000 0.903 92 L HN 0.051 nan 8.230 nan 0.000 0.435 93 F N -0.649 119.059 119.950 -0.404 0.000 2.699 93 F HA -0.071 4.461 4.527 0.008 0.000 0.298 93 F C 1.896 177.596 175.800 -0.166 0.000 1.154 93 F CA 0.387 58.243 58.000 -0.240 0.000 1.457 93 F CB 0.043 38.928 39.000 -0.191 0.000 1.106 93 F HN 0.069 nan 8.300 nan 0.000 0.585 94 L N -0.913 120.287 121.223 -0.038 0.000 2.529 94 L HA 0.019 4.364 4.340 0.008 0.000 0.223 94 L C 0.429 177.295 176.870 -0.007 0.000 1.113 94 L CA 0.010 54.846 54.840 -0.007 0.000 0.861 94 L CB -0.143 41.913 42.059 -0.005 0.000 1.012 94 L HN -0.133 nan 8.230 nan 0.000 0.461 95 D N 0.794 121.170 120.400 -0.040 0.000 2.349 95 D HA -0.031 4.614 4.640 0.008 0.000 0.266 95 D C 1.207 177.514 176.300 0.012 0.000 1.293 95 D CA 0.194 54.206 54.000 0.021 0.000 0.926 95 D CB 0.782 41.625 40.800 0.073 0.000 1.090 95 D HN -0.032 nan 8.370 nan 0.000 0.502 96 R N 2.935 123.449 120.500 0.024 0.000 2.115 96 R HA -0.066 4.278 4.340 0.008 0.000 0.226 96 R C 0.771 177.078 176.300 0.011 0.000 1.100 96 R CA 0.657 56.766 56.100 0.016 0.000 0.980 96 R CB 0.023 30.336 30.300 0.022 0.000 0.875 96 R HN 0.541 nan 8.270 nan 0.000 0.445 97 D N 0.652 121.065 120.400 0.020 0.000 2.312 97 D HA -0.086 4.558 4.640 0.008 0.000 0.211 97 D C 1.765 178.055 176.300 -0.017 0.000 0.964 97 D CA 0.640 54.646 54.000 0.010 0.000 0.877 97 D CB 0.243 41.056 40.800 0.023 0.000 0.924 97 D HN 0.143 nan 8.370 nan 0.000 0.515 98 L N -1.436 119.779 121.223 -0.014 0.000 2.500 98 L HA 0.348 4.693 4.340 0.008 0.000 0.219 98 L C 0.182 177.019 176.870 -0.055 0.000 1.057 98 L CA 0.496 55.310 54.840 -0.044 0.000 0.854 98 L CB 0.766 42.810 42.059 -0.025 0.000 1.078 98 L HN -0.195 nan 8.230 nan 0.000 0.480 99 M N -0.369 119.211 119.600 -0.033 0.000 2.371 99 M HA 0.405 4.890 4.480 0.008 0.000 0.287 99 M C -1.461 174.835 176.300 -0.007 0.000 1.149 99 M CA -0.278 55.010 55.300 -0.020 0.000 0.929 99 M CB 2.251 34.854 32.600 0.005 0.000 1.683 99 M HN -0.117 nan 8.290 nan 0.000 0.470 100 T N 5.463 120.010 114.554 -0.011 0.000 2.809 100 T HA 0.652 5.006 4.350 0.008 0.000 0.296 100 T C -0.899 173.798 174.700 -0.004 0.000 1.015 100 T CA -0.399 61.697 62.100 -0.007 0.000 0.954 100 T CB 0.529 69.389 68.868 -0.013 0.000 0.950 100 T HN 0.501 nan 8.240 nan 0.000 0.450 101 L N 4.480 125.704 121.223 0.001 0.000 2.341 101 L HA 0.596 4.940 4.340 0.008 0.000 0.267 101 L C -2.314 174.553 176.870 -0.006 0.000 1.009 101 L CA -2.703 52.135 54.840 -0.003 0.000 0.819 101 L CB 1.848 43.906 42.059 -0.002 0.000 1.323 101 L HN 0.335 nan 8.230 nan 0.000 0.425 102 P HA 0.188 nan 4.420 nan 0.000 0.271 102 P C 0.139 177.433 177.300 -0.010 0.000 1.218 102 P CA -0.354 62.740 63.100 -0.010 0.000 0.780 102 P CB 0.310 32.002 31.700 -0.012 0.000 0.901 103 I N -1.586 118.980 120.570 -0.007 0.000 3.859 103 I HA -0.374 3.801 4.170 0.008 0.000 0.126 103 I C 1.021 177.134 176.117 -0.007 0.000 1.065 103 I CA 0.585 61.881 61.300 -0.006 0.000 2.735 103 I CB -1.460 36.535 38.000 -0.008 0.000 1.465 103 I HN 0.468 nan 8.210 nan 0.000 0.341 104 Q N 2.406 122.205 119.800 -0.003 0.000 2.152 104 Q HA -0.240 4.104 4.340 0.008 0.000 0.206 104 Q C 1.619 177.621 176.000 0.003 0.000 0.985 104 Q CA 2.791 58.594 55.803 0.000 0.000 0.863 104 Q CB 0.043 28.786 28.738 0.008 0.000 0.904 104 Q HN 0.867 nan 8.270 nan 0.000 0.422 105 N N -0.207 118.496 118.700 0.005 0.000 2.443 105 N HA -0.119 4.626 4.740 0.008 0.000 0.184 105 N C 1.018 176.532 175.510 0.006 0.000 1.037 105 N CA 0.941 53.996 53.050 0.009 0.000 0.896 105 N CB 0.132 38.625 38.487 0.010 0.000 0.959 105 N HN 0.170 nan 8.380 nan 0.000 0.442 106 K N 0.104 120.503 120.400 -0.002 0.000 2.141 106 K HA 0.209 4.534 4.320 0.008 0.000 0.202 106 K C 1.849 178.439 176.600 -0.017 0.000 1.045 106 K CA 0.374 56.658 56.287 -0.006 0.000 0.971 106 K CB -0.240 32.256 32.500 -0.007 0.000 0.795 106 K HN 0.199 nan 8.250 nan 0.000 0.459 107 L N 0.978 122.184 121.223 -0.029 0.000 2.131 107 L HA -0.011 4.334 4.340 0.008 0.000 0.206 107 L C 2.590 179.410 176.870 -0.083 0.000 1.087 107 L CA 0.814 55.619 54.840 -0.058 0.000 0.767 107 L CB -0.661 41.360 42.059 -0.064 0.000 0.917 107 L HN 0.053 nan 8.230 nan 0.000 0.441 108 A N 1.139 123.932 122.820 -0.045 0.000 1.859 108 A HA -0.175 4.150 4.320 0.008 0.000 0.217 108 A C 0.021 177.585 177.584 -0.034 0.000 1.198 108 A CA 2.032 54.057 52.037 -0.020 0.000 0.629 108 A CB -1.944 17.078 19.000 0.037 0.000 0.830 108 A HN 0.255 nan 8.150 nan 0.000 0.446 109 P HA -0.167 nan 4.420 nan 0.000 0.216 109 P C 1.734 179.038 177.300 0.007 0.000 1.153 109 P CA 2.109 65.221 63.100 0.019 0.000 0.858 109 P CB -0.138 31.588 31.700 0.044 0.000 0.789 110 A N -0.725 122.078 122.820 -0.029 0.000 1.873 110 A HA -0.175 4.149 4.320 0.008 0.000 0.215 110 A C 2.220 179.743 177.584 -0.101 0.000 1.186 110 A CA 1.492 53.504 52.037 -0.043 0.000 0.616 110 A CB -1.616 17.353 19.000 -0.053 0.000 0.823 110 A HN 0.091 nan 8.150 nan 0.000 0.442 111 I N -0.094 120.348 120.570 -0.214 0.000 2.163 111 I HA -0.325 3.849 4.170 0.008 0.000 0.243 111 I C 3.004 178.939 176.117 -0.304 0.000 1.085 111 I CA 1.169 62.227 61.300 -0.404 0.000 1.347 111 I CB -0.465 37.007 38.000 -0.880 0.000 1.044 111 I HN 0.373 nan 8.210 nan 0.000 0.408 112 A N 0.660 123.379 122.820 -0.168 0.000 1.883 112 A HA -0.229 4.096 4.320 0.008 0.000 0.217 112 A C 2.349 179.928 177.584 -0.008 0.000 1.186 112 A CA 1.620 53.636 52.037 -0.034 0.000 0.624 112 A CB -0.451 18.448 19.000 -0.169 0.000 0.822 112 A HN 0.231 nan 8.150 nan 0.000 0.444 113 K N -0.687 119.748 120.400 0.058 0.000 2.103 113 K HA -0.151 4.174 4.320 0.008 0.000 0.207 113 K C 2.195 178.850 176.600 0.092 0.000 1.048 113 K CA 1.582 57.971 56.287 0.170 0.000 0.930 113 K CB -0.261 32.324 32.500 0.142 0.000 0.716 113 K HN 0.595 nan 8.250 nan 0.000 0.444 114 R N 0.805 121.318 120.500 0.022 0.000 2.161 114 R HA 0.006 4.350 4.340 0.008 0.000 0.213 114 R C 1.780 178.092 176.300 0.020 0.000 1.055 114 R CA 0.757 56.860 56.100 0.005 0.000 0.996 114 R CB 0.209 30.485 30.300 -0.039 0.000 0.901 114 R HN 0.055 nan 8.270 nan 0.000 0.456 115 R N -0.821 119.697 120.500 0.031 0.000 2.280 115 R HA 0.106 4.451 4.340 0.008 0.000 0.195 115 R C 1.750 178.120 176.300 0.117 0.000 0.935 115 R CA 0.720 56.864 56.100 0.074 0.000 1.033 115 R CB 0.167 30.536 30.300 0.116 0.000 0.964 115 R HN 0.136 nan 8.270 nan 0.000 0.489 116 T N 2.080 116.712 114.554 0.130 0.000 2.624 116 T HA -0.136 4.218 4.350 0.008 0.000 0.268 116 T C -1.025 173.756 174.700 0.135 0.000 1.041 116 T CA 1.598 63.792 62.100 0.157 0.000 1.159 116 T CB -0.949 68.035 68.868 0.194 0.000 0.863 116 T HN 0.163 nan 8.240 nan 0.000 0.434 117 P HA -0.104 nan 4.420 nan 0.000 0.214 117 P C 1.489 178.836 177.300 0.078 0.000 1.163 117 P CA 1.275 64.424 63.100 0.081 0.000 0.889 117 P CB -0.032 31.703 31.700 0.060 0.000 0.790 118 K N -0.451 119.991 120.400 0.071 0.000 2.097 118 K HA -0.125 4.200 4.320 0.008 0.000 0.206 118 K C 1.820 178.464 176.600 0.073 0.000 1.049 118 K CA 1.377 57.698 56.287 0.057 0.000 0.933 118 K CB -0.377 32.149 32.500 0.044 0.000 0.717 118 K HN -0.047 nan 8.250 nan 0.000 0.442 119 I N 1.425 122.067 120.570 0.120 0.000 2.500 119 I HA -0.158 4.017 4.170 0.008 0.000 0.252 119 I C 2.132 178.395 176.117 0.243 0.000 1.142 119 I CA 1.251 62.656 61.300 0.175 0.000 1.451 119 I CB -1.057 37.101 38.000 0.263 0.000 1.093 119 I HN 0.320 nan 8.210 nan 0.000 0.430 120 Q N 0.336 120.255 119.800 0.198 0.000 2.119 120 Q HA -0.235 4.110 4.340 0.008 0.000 0.201 120 Q C 2.079 178.167 176.000 0.147 0.000 0.972 120 Q CA 1.385 57.301 55.803 0.189 0.000 0.847 120 Q CB -0.020 28.794 28.738 0.127 0.000 0.903 120 Q HN 0.353 nan 8.270 nan 0.000 0.433 121 E N 0.734 120.991 120.200 0.096 0.000 2.077 121 E HA -0.203 4.152 4.350 0.008 0.000 0.193 121 E C 1.937 178.558 176.600 0.036 0.000 0.989 121 E CA 1.281 57.716 56.400 0.058 0.000 0.800 121 E CB 0.051 29.774 29.700 0.039 0.000 0.746 121 E HN 0.153 nan 8.360 nan 0.000 0.452 122 Q N -0.642 119.165 119.800 0.010 0.000 2.084 122 Q HA -0.137 4.207 4.340 0.008 0.000 0.202 122 Q C 2.155 178.083 176.000 -0.120 0.000 0.978 122 Q CA 1.474 57.227 55.803 -0.083 0.000 0.844 122 Q CB -0.570 28.072 28.738 -0.160 0.000 0.898 122 Q HN 0.511 nan 8.270 nan 0.000 0.426 123 Y N 0.437 120.745 120.300 0.013 0.000 2.242 123 Y HA -0.155 4.398 4.550 0.004 0.000 0.291 123 Y C 2.636 178.539 175.900 0.005 0.000 1.137 123 Y CA 1.295 59.397 58.100 0.004 0.000 1.181 123 Y CB -0.028 38.427 38.460 -0.009 0.000 0.989 123 Y HN 0.078 nan 8.280 nan 0.000 0.527 124 R N 0.442 121.028 120.500 0.145 0.000 2.096 124 R HA -0.158 4.186 4.340 0.008 0.000 0.235 124 R C 2.007 178.337 176.300 0.051 0.000 1.127 124 R CA 1.111 57.263 56.100 0.086 0.000 0.968 124 R CB 0.009 30.348 30.300 0.064 0.000 0.861 124 R HN 0.104 nan 8.270 nan 0.000 0.440 125 R N 0.890 121.406 120.500 0.026 0.000 2.241 125 R HA -0.103 4.242 4.340 0.008 0.000 0.224 125 R C 1.705 178.005 176.300 0.001 0.000 1.101 125 R CA 1.083 57.184 56.100 0.002 0.000 0.995 125 R CB -0.423 29.864 30.300 -0.022 0.000 0.870 125 R HN 0.537 nan 8.270 nan 0.000 0.463 126 I N -4.348 116.231 120.570 0.015 0.000 3.654 126 I HA 0.451 4.625 4.170 0.008 0.000 0.337 126 I C 0.539 176.692 176.117 0.061 0.000 1.568 126 I CA 0.212 61.526 61.300 0.024 0.000 1.115 126 I CB 0.702 38.705 38.000 0.006 0.000 1.300 126 I HN 0.097 nan 8.210 nan 0.000 0.471 127 G N 1.013 109.847 108.800 0.056 0.000 2.184 127 G HA2 -0.100 3.864 3.960 0.008 0.000 0.206 127 G HA3 -0.100 3.864 3.960 0.008 0.000 0.206 127 G C 0.977 175.912 174.900 0.060 0.000 0.995 127 G CA -0.333 44.799 45.100 0.054 0.000 0.651 127 G HN 1.443 nan 8.290 nan 0.000 0.511 128 G N -1.582 107.270 108.800 0.087 0.000 2.184 128 G HA2 0.494 4.458 3.960 0.008 0.000 0.206 128 G HA3 0.494 4.458 3.960 0.008 0.000 0.206 128 G C 1.423 176.362 174.900 0.064 0.000 0.995 128 G CA 0.808 45.952 45.100 0.074 0.000 0.651 128 G HN 2.693 nan 8.290 nan 0.000 0.511 129 G N -1.362 107.504 108.800 0.110 0.000 2.323 129 G HA2 0.600 4.565 3.960 0.008 0.000 0.291 129 G HA3 0.600 4.565 3.960 0.008 0.000 0.291 129 G C -0.768 174.183 174.900 0.086 0.000 1.278 129 G CA 0.579 45.668 45.100 -0.018 0.000 0.860 129 G HN 1.585 nan 8.290 nan 0.000 0.504 130 S N 0.464 116.116 115.700 -0.079 0.000 2.489 130 S HA 0.717 5.191 4.470 0.008 0.000 0.291 130 S C -1.596 173.027 174.600 0.038 0.000 1.151 130 S CA -1.140 57.093 58.200 0.055 0.000 1.082 130 S CB 1.881 65.067 63.200 -0.024 0.000 1.019 130 S HN 0.506 nan 8.310 nan 0.000 0.492 131 P HA 0.189 nan 4.420 nan 0.000 0.261 131 P C 1.367 178.768 177.300 0.168 0.000 1.352 131 P CA -0.128 63.020 63.100 0.079 0.000 0.891 131 P CB -0.024 31.746 31.700 0.116 0.000 1.383 132 I N 0.629 121.309 120.570 0.184 0.000 2.194 132 I HA -0.283 3.892 4.170 0.008 0.000 0.246 132 I C 2.376 178.672 176.117 0.298 0.000 1.093 132 I CA 1.682 63.107 61.300 0.209 0.000 1.355 132 I CB 0.018 38.026 38.000 0.013 0.000 1.046 132 I HN -0.118 nan 8.210 nan 0.000 0.413 133 K N 0.670 121.235 120.400 0.274 0.000 2.002 133 K HA -0.205 4.120 4.320 0.008 0.000 0.209 133 K C 2.015 178.730 176.600 0.192 0.000 1.048 133 K CA 1.904 58.427 56.287 0.394 0.000 0.930 133 K CB -0.030 32.675 32.500 0.340 0.000 0.714 133 K HN 0.274 nan 8.250 nan 0.000 0.438 134 I N 0.076 120.676 120.570 0.049 0.000 2.127 134 I HA -0.284 3.891 4.170 0.008 0.000 0.241 134 I C 2.169 178.262 176.117 -0.040 0.000 1.075 134 I CA 1.504 62.752 61.300 -0.088 0.000 1.334 134 I CB -1.696 36.122 38.000 -0.304 0.000 1.040 134 I HN 0.395 nan 8.210 nan 0.000 0.405 135 W N 1.371 122.705 121.300 0.057 0.000 2.338 135 W HA -0.208 4.456 4.660 0.007 0.000 0.304 135 W C 2.759 179.288 176.519 0.018 0.000 1.212 135 W CA 1.297 58.665 57.345 0.039 0.000 1.264 135 W CB -0.613 28.872 29.460 0.042 0.000 1.142 135 W HN 0.053 nan 8.180 nan 0.000 0.512 136 T N -0.691 114.035 114.554 0.287 0.000 2.867 136 T HA -0.166 4.188 4.350 0.008 0.000 0.268 136 T C 1.765 176.423 174.700 -0.070 0.000 1.057 136 T CA 1.609 63.782 62.100 0.121 0.000 1.136 136 T CB -0.415 68.562 68.868 0.182 0.000 0.874 136 T HN 0.012 nan 8.240 nan 0.000 0.466 137 S N 1.116 116.799 115.700 -0.029 0.000 2.345 137 S HA -0.069 4.405 4.470 0.008 0.000 0.220 137 S C 2.189 176.668 174.600 -0.202 0.000 1.031 137 S CA 0.808 58.927 58.200 -0.134 0.000 0.996 137 S CB -0.130 63.108 63.200 0.063 0.000 0.882 137 S HN 0.335 nan 8.310 nan 0.000 0.445 138 K N 1.409 121.792 120.400 -0.028 0.000 2.032 138 K HA -0.046 4.278 4.320 0.008 0.000 0.209 138 K C 2.205 178.788 176.600 -0.030 0.000 1.048 138 K CA 1.157 57.455 56.287 0.017 0.000 0.927 138 K CB -0.643 31.942 32.500 0.143 0.000 0.712 138 K HN 0.352 nan 8.250 nan 0.000 0.441 139 Q N -0.300 119.490 119.800 -0.017 0.000 2.079 139 Q HA -0.060 4.284 4.340 0.008 0.000 0.200 139 Q C 2.260 178.112 176.000 -0.246 0.000 0.974 139 Q CA 1.632 57.388 55.803 -0.079 0.000 0.840 139 Q CB -0.688 28.031 28.738 -0.031 0.000 0.898 139 Q HN 0.481 nan 8.270 nan 0.000 0.430 140 G N 1.302 109.817 108.800 -0.474 0.000 2.446 140 G HA2 -0.279 3.686 3.960 0.008 0.000 0.217 140 G HA3 -0.279 3.686 3.960 0.008 0.000 0.217 140 G C 1.312 175.886 174.900 -0.545 0.000 1.168 140 G CA 0.887 45.494 45.100 -0.822 0.000 0.771 140 G HN 0.404 nan 8.290 nan 0.000 0.551 141 E N 0.180 120.133 120.200 -0.411 0.000 2.038 141 E HA -0.078 4.276 4.350 0.008 0.000 0.195 141 E C 2.807 179.386 176.600 -0.034 0.000 1.000 141 E CA 0.751 57.133 56.400 -0.030 0.000 0.803 141 E CB -0.484 29.233 29.700 0.028 0.000 0.750 141 E HN 0.380 nan 8.360 nan 0.000 0.448 142 G N 1.484 110.243 108.800 -0.067 0.000 2.442 142 G HA2 -0.301 3.663 3.960 0.008 0.000 0.219 142 G HA3 -0.301 3.663 3.960 0.008 0.000 0.219 142 G C 1.536 176.390 174.900 -0.077 0.000 1.141 142 G CA 0.915 45.983 45.100 -0.052 0.000 0.763 142 G HN 0.137 nan 8.290 nan 0.000 0.554 143 M N 0.329 119.863 119.600 -0.111 0.000 2.099 143 M HA -0.058 4.427 4.480 0.008 0.000 0.262 143 M C 2.516 178.759 176.300 -0.095 0.000 1.067 143 M CA 1.373 56.602 55.300 -0.120 0.000 1.124 143 M CB -0.134 32.391 32.600 -0.127 0.000 1.353 143 M HN 0.095 nan 8.290 nan 0.000 0.410 144 V N 0.866 120.762 119.914 -0.030 0.000 2.343 144 V HA -0.279 3.846 4.120 0.008 0.000 0.247 144 V C 2.323 178.402 176.094 -0.024 0.000 1.051 144 V CA 1.951 64.257 62.300 0.010 0.000 1.036 144 V CB -0.821 31.076 31.823 0.123 0.000 0.654 144 V HN 0.448 nan 8.190 nan 0.000 0.451 145 K N 0.222 120.611 120.400 -0.020 0.000 2.020 145 K HA -0.144 4.181 4.320 0.008 0.000 0.212 145 K C 1.927 178.493 176.600 -0.057 0.000 1.050 145 K CA 1.742 58.015 56.287 -0.023 0.000 0.929 145 K CB -0.558 31.930 32.500 -0.019 0.000 0.714 145 K HN 0.399 nan 8.250 nan 0.000 0.443 146 L N 0.097 121.267 121.223 -0.088 0.000 2.093 146 L HA -0.153 4.192 4.340 0.008 0.000 0.208 146 L C 2.263 179.021 176.870 -0.187 0.000 1.085 146 L CA 0.922 55.689 54.840 -0.122 0.000 0.755 146 L CB -0.425 41.559 42.059 -0.126 0.000 0.904 146 L HN 0.170 nan 8.230 nan 0.000 0.435 147 L N -0.391 120.681 121.223 -0.252 0.000 2.093 147 L HA -0.197 4.148 4.340 0.008 0.000 0.208 147 L C 2.030 178.696 176.870 -0.341 0.000 1.085 147 L CA 0.944 55.508 54.840 -0.460 0.000 0.755 147 L CB -0.545 41.031 42.059 -0.806 0.000 0.904 147 L HN 0.276 nan 8.230 nan 0.000 0.435 148 D N -0.347 119.995 120.400 -0.098 0.000 2.310 148 D HA -0.134 4.511 4.640 0.008 0.000 0.212 148 D C 2.032 178.347 176.300 0.026 0.000 0.965 148 D CA 0.807 54.866 54.000 0.099 0.000 0.879 148 D CB 0.136 41.000 40.800 0.106 0.000 0.921 148 D HN 0.365 nan 8.370 nan 0.000 0.510 149 E N -0.100 120.071 120.200 -0.048 0.000 2.162 149 E HA 0.092 4.446 4.350 0.008 0.000 0.193 149 E C 2.471 179.016 176.600 -0.092 0.000 0.953 149 E CA -0.002 56.366 56.400 -0.053 0.000 0.849 149 E CB -0.123 29.540 29.700 -0.060 0.000 0.810 149 E HN 0.287 nan 8.360 nan 0.000 0.470 150 L N 0.574 121.680 121.223 -0.195 0.000 2.093 150 L HA -0.005 4.339 4.340 0.008 0.000 0.208 150 L C 1.480 178.184 176.870 -0.276 0.000 1.085 150 L CA 0.867 55.481 54.840 -0.375 0.000 0.755 150 L CB 0.038 41.675 42.059 -0.703 0.000 0.904 150 L HN -0.082 nan 8.230 nan 0.000 0.435 151 S N -0.957 114.684 115.700 -0.099 0.000 2.130 151 S HA 0.319 4.793 4.470 0.008 0.000 0.165 151 S C -1.881 172.834 174.600 0.193 0.000 1.677 151 S CA -1.424 56.860 58.200 0.140 0.000 1.227 151 S CB 0.572 63.931 63.200 0.265 0.000 1.115 151 S HN -0.133 nan 8.310 nan 0.000 0.452 152 P HA -0.054 nan 4.420 nan 0.000 0.216 152 P C 0.789 178.119 177.300 0.050 0.000 1.150 152 P CA 1.221 64.366 63.100 0.075 0.000 0.837 152 P CB -0.022 31.703 31.700 0.042 0.000 0.786 153 N N -1.581 117.150 118.700 0.052 0.000 2.381 153 N HA -0.075 4.670 4.740 0.008 0.000 0.182 153 N C 1.056 176.558 175.510 -0.013 0.000 1.025 153 N CA 1.394 54.455 53.050 0.019 0.000 0.888 153 N CB -0.237 38.264 38.487 0.024 0.000 0.965 153 N HN 0.294 nan 8.380 nan 0.000 0.438 154 T N -2.876 111.672 114.554 -0.011 0.000 3.054 154 T HA 0.431 4.785 4.350 0.008 0.000 0.255 154 T C 0.559 174.977 174.700 -0.470 0.000 1.035 154 T CA -0.559 61.462 62.100 -0.132 0.000 0.941 154 T CB 0.320 69.192 68.868 0.007 0.000 1.026 154 T HN 0.073 nan 8.240 nan 0.000 0.533 155 A N 2.736 125.345 122.820 -0.351 0.000 2.366 155 A HA 0.621 4.946 4.320 0.008 0.000 0.249 155 A C -2.586 174.872 177.584 -0.210 0.000 1.084 155 A CA -1.433 50.377 52.037 -0.378 0.000 0.794 155 A CB -0.126 18.878 19.000 0.006 0.000 1.034 155 A HN 0.238 nan 8.150 nan 0.000 0.491 156 P HA 0.381 nan 4.420 nan 0.000 0.278 156 P C -1.011 176.170 177.300 -0.199 0.000 1.238 156 P CA 0.147 63.183 63.100 -0.107 0.000 0.794 156 P CB 0.517 32.194 31.700 -0.039 0.000 0.955 157 H N 0.363 119.438 119.070 0.009 0.000 2.463 157 H HA 0.554 5.115 4.556 0.008 0.000 0.332 157 H C 0.129 175.469 175.328 0.020 0.000 1.127 157 H CA -0.428 55.635 56.048 0.026 0.000 1.238 157 H CB 1.257 31.038 29.762 0.031 0.000 1.478 157 H HN 0.235 nan 8.280 nan 0.000 0.499 158 K N 2.507 122.992 120.400 0.142 0.000 2.443 158 K HA 0.261 4.586 4.320 0.008 0.000 0.252 158 K C -1.439 175.179 176.600 0.031 0.000 0.933 158 K CA -0.980 55.300 56.287 -0.013 0.000 0.792 158 K CB 1.256 33.668 32.500 -0.147 0.000 1.185 158 K HN 0.643 nan 8.250 nan 0.000 0.425 159 Y N 1.797 122.038 120.300 -0.098 0.000 2.352 159 Y HA 0.559 5.113 4.550 0.007 0.000 0.326 159 Y C -1.639 174.148 175.900 -0.188 0.000 1.166 159 Y CA -0.755 57.338 58.100 -0.012 0.000 1.182 159 Y CB 0.750 39.204 38.460 -0.011 0.000 1.216 159 Y HN 0.382 nan 8.280 nan 0.000 0.474 160 Y N 3.475 123.822 120.300 0.078 0.000 2.462 160 Y HA 0.561 5.115 4.550 0.007 0.000 0.346 160 Y C -0.591 175.362 175.900 0.089 0.000 0.976 160 Y CA -1.614 56.471 58.100 -0.024 0.000 1.044 160 Y CB 1.847 40.294 38.460 -0.022 0.000 1.230 160 Y HN 0.589 nan 8.280 nan 0.000 0.455 161 I N 2.313 122.957 120.570 0.123 0.000 2.315 161 I HA 0.455 4.629 4.170 0.008 0.000 0.291 161 I C 0.416 176.415 176.117 -0.196 0.000 1.006 161 I CA -0.375 60.859 61.300 -0.111 0.000 1.265 161 I CB 1.187 38.992 38.000 -0.325 0.000 1.387 161 I HN 0.878 nan 8.210 nan 0.000 0.475 162 G N 7.174 115.879 108.800 -0.159 0.000 3.205 162 G HA2 0.479 4.443 3.960 0.008 0.000 0.343 162 G HA3 0.479 4.443 3.960 0.008 0.000 0.343 162 G C -0.588 174.326 174.900 0.023 0.000 1.305 162 G CA -0.292 44.775 45.100 -0.056 0.000 1.120 162 G HN 0.416 nan 8.290 nan 0.000 0.472 163 F N 0.639 120.608 119.950 0.032 0.000 2.375 163 F HA 0.358 4.891 4.527 0.009 0.000 0.333 163 F C 1.659 177.409 175.800 -0.082 0.000 1.104 163 F CA -1.215 56.781 58.000 -0.006 0.000 1.149 163 F CB 2.064 41.081 39.000 0.028 0.000 1.190 163 F HN 0.365 nan 8.300 nan 0.000 0.533 164 R N 1.178 121.674 120.500 -0.007 0.000 2.080 164 R HA -0.019 4.326 4.340 0.008 0.000 0.222 164 R C 0.737 176.824 176.300 -0.354 0.000 1.107 164 R CA 1.623 57.508 56.100 -0.358 0.000 0.980 164 R CB -0.251 29.536 30.300 -0.856 0.000 0.879 164 R HN 0.717 nan 8.270 nan 0.000 0.439 165 Y N -0.910 119.457 120.300 0.112 0.000 2.481 165 Y HA 0.313 4.869 4.550 0.010 0.000 0.247 165 Y C -0.142 175.819 175.900 0.101 0.000 1.151 165 Y CA -0.704 57.428 58.100 0.052 0.000 1.238 165 Y CB 1.054 39.472 38.460 -0.069 0.000 1.179 165 Y HN -0.160 nan 8.280 nan 0.000 0.524 166 V N -4.364 115.667 119.914 0.194 0.000 3.188 166 V HA 0.445 4.570 4.120 0.008 0.000 0.305 166 V C -0.687 175.457 176.094 0.083 0.000 1.232 166 V CA -1.371 60.991 62.300 0.104 0.000 1.043 166 V CB 1.571 33.492 31.823 0.163 0.000 1.068 166 V HN -0.027 nan 8.190 nan 0.000 0.439 167 H N 2.524 121.725 119.070 0.218 0.000 2.764 167 H HA 0.373 4.934 4.556 0.007 0.000 0.341 167 H C -2.331 173.129 175.328 0.219 0.000 1.072 167 H CA -1.049 55.104 56.048 0.174 0.000 1.444 167 H CB 1.323 31.154 29.762 0.115 0.000 1.458 167 H HN 0.588 nan 8.280 nan 0.000 0.572 168 P HA 0.131 nan 4.420 nan 0.000 0.282 168 P C 0.097 177.459 177.300 0.103 0.000 1.274 168 P CA -0.264 62.929 63.100 0.156 0.000 0.770 168 P CB 0.811 32.535 31.700 0.041 0.000 0.867 169 L N 2.612 123.901 121.223 0.111 0.000 2.473 169 L HA 0.052 4.397 4.340 0.008 0.000 0.268 169 L C 2.137 179.017 176.870 0.017 0.000 1.215 169 L CA -0.111 54.759 54.840 0.049 0.000 0.823 169 L CB -0.271 41.796 42.059 0.013 0.000 1.099 169 L HN 0.376 nan 8.230 nan 0.000 0.483 170 T N 0.133 114.689 114.554 0.004 0.000 2.653 170 T HA -0.211 4.144 4.350 0.008 0.000 0.268 170 T C 1.549 176.179 174.700 -0.116 0.000 1.035 170 T CA 1.847 63.931 62.100 -0.026 0.000 1.154 170 T CB -0.139 68.718 68.868 -0.018 0.000 0.862 170 T HN 0.568 nan 8.240 nan 0.000 0.441 171 E N 1.187 121.309 120.200 -0.130 0.000 2.110 171 E HA -0.099 4.255 4.350 0.008 0.000 0.193 171 E C 2.248 178.680 176.600 -0.279 0.000 0.988 171 E CA 1.050 57.282 56.400 -0.280 0.000 0.804 171 E CB -0.278 29.387 29.700 -0.058 0.000 0.745 171 E HN 0.628 nan 8.360 nan 0.000 0.458 172 E N 0.308 120.452 120.200 -0.093 0.000 2.150 172 E HA -0.114 4.241 4.350 0.008 0.000 0.193 172 E C 2.000 178.568 176.600 -0.053 0.000 0.985 172 E CA 0.919 57.298 56.400 -0.036 0.000 0.814 172 E CB -0.135 29.600 29.700 0.059 0.000 0.752 172 E HN 0.284 nan 8.360 nan 0.000 0.466 173 A N 1.231 124.017 122.820 -0.056 0.000 1.897 173 A HA -0.119 4.206 4.320 0.008 0.000 0.215 173 A C 2.176 179.684 177.584 -0.127 0.000 1.181 173 A CA 0.834 52.862 52.037 -0.015 0.000 0.620 173 A CB -0.475 18.543 19.000 0.031 0.000 0.821 173 A HN 0.097 nan 8.150 nan 0.000 0.443 174 I N -0.483 119.956 120.570 -0.218 0.000 2.142 174 I HA -0.290 3.885 4.170 0.008 0.000 0.240 174 I C 2.553 178.517 176.117 -0.254 0.000 1.078 174 I CA 1.927 63.075 61.300 -0.253 0.000 1.343 174 I CB -0.421 37.202 38.000 -0.629 0.000 1.046 174 I HN 0.536 nan 8.210 nan 0.000 0.405 175 E N 1.012 121.002 120.200 -0.350 0.000 2.130 175 E HA -0.316 4.038 4.350 0.008 0.000 0.196 175 E C 2.142 178.725 176.600 -0.028 0.000 0.998 175 E CA 1.710 58.036 56.400 -0.123 0.000 0.806 175 E CB -0.059 29.598 29.700 -0.072 0.000 0.738 175 E HN 0.455 nan 8.360 nan 0.000 0.459 176 E N -0.310 119.873 120.200 -0.028 0.000 2.107 176 E HA -0.160 4.195 4.350 0.008 0.000 0.191 176 E C 2.124 178.745 176.600 0.035 0.000 0.982 176 E CA 0.866 57.295 56.400 0.049 0.000 0.809 176 E CB -0.011 29.769 29.700 0.134 0.000 0.756 176 E HN 0.381 nan 8.360 nan 0.000 0.459 177 M N 0.600 120.103 119.600 -0.162 0.000 2.117 177 M HA -0.168 4.317 4.480 0.008 0.000 0.262 177 M C 2.112 178.360 176.300 -0.086 0.000 1.065 177 M CA 1.282 56.375 55.300 -0.345 0.000 1.114 177 M CB -0.163 32.103 32.600 -0.557 0.000 1.361 177 M HN 0.008 nan 8.290 nan 0.000 0.408 178 E N 0.490 120.692 120.200 0.004 0.000 2.058 178 E HA -0.189 4.165 4.350 0.008 0.000 0.194 178 E C 2.038 178.675 176.600 0.061 0.000 0.997 178 E CA 1.429 57.878 56.400 0.082 0.000 0.801 178 E CB -0.331 29.459 29.700 0.150 0.000 0.746 178 E HN 0.538 nan 8.360 nan 0.000 0.450 179 R N 0.714 121.247 120.500 0.055 0.000 2.120 179 R HA -0.124 4.221 4.340 0.008 0.000 0.234 179 R C 1.730 178.059 176.300 0.048 0.000 1.123 179 R CA 1.279 57.410 56.100 0.052 0.000 0.975 179 R CB -0.120 30.210 30.300 0.050 0.000 0.866 179 R HN 0.082 nan 8.270 nan 0.000 0.446 180 D N -0.352 120.084 120.400 0.060 0.000 2.378 180 D HA 0.008 4.653 4.640 0.008 0.000 0.222 180 D C 0.742 177.065 176.300 0.038 0.000 0.980 180 D CA 1.046 55.086 54.000 0.066 0.000 0.907 180 D CB -0.108 40.777 40.800 0.140 0.000 0.899 180 D HN 0.395 nan 8.370 nan 0.000 0.527 181 G N 0.873 109.689 108.800 0.027 0.000 2.338 181 G HA2 -0.308 3.657 3.960 0.008 0.000 0.296 181 G HA3 -0.308 3.657 3.960 0.008 0.000 0.296 181 G C 0.176 175.074 174.900 -0.005 0.000 1.040 181 G CA -0.048 45.061 45.100 0.014 0.000 1.004 181 G HN 0.329 nan 8.290 nan 0.000 0.509 182 L N -1.006 120.204 121.223 -0.022 0.000 2.467 182 L HA 0.256 4.601 4.340 0.008 0.000 0.270 182 L C 1.641 178.469 176.870 -0.069 0.000 1.205 182 L CA -0.074 54.736 54.840 -0.050 0.000 0.828 182 L CB 0.516 42.519 42.059 -0.093 0.000 1.101 182 L HN 0.316 nan 8.230 nan 0.000 0.479 183 E N 0.883 121.038 120.200 -0.074 0.000 2.447 183 E HA 0.087 4.442 4.350 0.008 0.000 0.195 183 E C 0.110 176.650 176.600 -0.100 0.000 1.028 183 E CA 0.104 56.460 56.400 -0.073 0.000 0.876 183 E CB 0.570 30.233 29.700 -0.061 0.000 0.885 183 E HN 0.309 nan 8.360 nan 0.000 0.500 184 R N 0.306 120.724 120.500 -0.136 0.000 2.647 184 R HA 0.424 4.769 4.340 0.008 0.000 0.260 184 R C -2.112 174.034 176.300 -0.256 0.000 1.154 184 R CA -0.271 55.725 56.100 -0.173 0.000 1.029 184 R CB 1.229 31.472 30.300 -0.095 0.000 1.262 184 R HN 0.000 nan 8.270 nan 0.000 0.437 185 A N 5.497 128.028 122.820 -0.481 0.000 2.337 185 A HA 0.742 5.067 4.320 0.008 0.000 0.329 185 A C -0.565 176.790 177.584 -0.382 0.000 1.146 185 A CA -0.770 50.839 52.037 -0.713 0.000 0.800 185 A CB 0.944 18.873 19.000 -1.785 0.000 1.220 185 A HN 0.614 nan 8.150 nan 0.000 0.472 186 I N 1.948 122.453 120.570 -0.109 0.000 2.439 186 I HA 0.399 4.574 4.170 0.008 0.000 0.283 186 I C 0.437 176.754 176.117 0.333 0.000 1.023 186 I CA -0.459 60.938 61.300 0.162 0.000 1.100 186 I CB 1.911 39.978 38.000 0.111 0.000 1.238 186 I HN 0.708 nan 8.210 nan 0.000 0.445 187 A N 7.478 130.632 122.820 0.556 0.000 2.539 187 A HA 0.303 4.628 4.320 0.008 0.000 0.306 187 A C -0.619 177.177 177.584 0.354 0.000 1.392 187 A CA -0.013 52.352 52.037 0.546 0.000 1.060 187 A CB -0.310 19.052 19.000 0.602 0.000 1.134 187 A HN 0.726 nan 8.150 nan 0.000 0.542 188 F N 3.823 123.855 119.950 0.136 0.000 2.308 188 F HA 0.282 4.814 4.527 0.009 0.000 0.370 188 F C 0.754 176.639 175.800 0.142 0.000 1.100 188 F CA -0.666 57.366 58.000 0.053 0.000 1.108 188 F CB 0.728 39.710 39.000 -0.030 0.000 1.293 188 F HN 0.477 nan 8.300 nan 0.000 0.478 189 T N 4.268 119.076 114.554 0.423 0.000 2.916 189 T HA 0.012 4.367 4.350 0.008 0.000 0.303 189 T C 0.915 175.741 174.700 0.211 0.000 1.025 189 T CA -0.310 61.984 62.100 0.323 0.000 1.142 189 T CB 1.013 70.146 68.868 0.443 0.000 0.947 189 T HN 0.680 nan 8.240 nan 0.000 0.544 190 Q N 3.088 122.914 119.800 0.043 0.000 2.360 190 Q HA 0.083 4.428 4.340 0.008 0.000 0.202 190 Q C -0.658 175.343 176.000 0.003 0.000 0.915 190 Q CA 0.431 56.221 55.803 -0.021 0.000 0.943 190 Q CB 0.166 28.785 28.738 -0.198 0.000 1.064 190 Q HN 0.741 nan 8.270 nan 0.000 0.511 191 Y N 1.806 122.159 120.300 0.089 0.000 2.383 191 Y HA 0.157 4.711 4.550 0.007 0.000 0.344 191 Y C -1.234 174.521 175.900 -0.242 0.000 0.986 191 Y CA -2.211 55.878 58.100 -0.018 0.000 1.175 191 Y CB 0.757 39.254 38.460 0.062 0.000 1.152 191 Y HN -0.018 nan 8.280 nan 0.000 0.511 192 P HA -0.132 nan 4.420 nan 0.000 0.219 192 P C -0.461 176.627 177.300 -0.354 0.000 1.150 192 P CA 1.061 63.486 63.100 -1.125 0.000 0.814 192 P CB 0.512 31.493 31.700 -1.197 0.000 0.787 193 Q N -0.652 119.115 119.800 -0.056 0.000 2.271 193 Q HA 0.328 4.673 4.340 0.008 0.000 0.258 193 Q C -0.785 175.361 176.000 0.243 0.000 0.936 193 Q CA -0.689 55.168 55.803 0.090 0.000 0.909 193 Q CB 0.790 29.539 28.738 0.019 0.000 1.253 193 Q HN 0.084 nan 8.270 nan 0.000 0.440 194 Y N 1.421 121.799 120.300 0.131 0.000 2.402 194 Y HA 0.368 4.923 4.550 0.009 0.000 0.333 194 Y C -0.275 175.714 175.900 0.147 0.000 1.076 194 Y CA 0.332 58.504 58.100 0.120 0.000 1.299 194 Y CB 0.793 39.306 38.460 0.088 0.000 1.197 194 Y HN 0.601 nan 8.280 nan 0.000 0.517 195 S N 4.245 119.715 115.700 -0.383 0.000 2.541 195 S HA 0.280 4.755 4.470 0.008 0.000 0.280 195 S C 0.137 174.365 174.600 -0.620 0.000 1.112 195 S CA -0.912 57.107 58.200 -0.303 0.000 0.925 195 S CB 0.755 63.717 63.200 -0.395 0.000 1.067 195 S HN 0.948 nan 8.310 nan 0.000 0.479 196 C N 2.624 121.754 119.300 -0.284 0.000 2.437 196 C HA 0.026 4.491 4.460 0.008 0.000 0.283 196 C C 2.700 177.550 174.990 -0.234 0.000 1.424 196 C CA 1.013 59.909 59.018 -0.204 0.000 1.782 196 C CB -1.701 26.033 27.740 -0.010 0.000 1.833 196 C HN 0.932 nan 8.230 nan 0.000 0.532 197 S N 0.470 116.005 115.700 -0.276 0.000 2.528 197 S HA -0.051 4.423 4.470 0.008 0.000 0.219 197 S C 1.309 175.734 174.600 -0.291 0.000 0.985 197 S CA 1.334 59.391 58.200 -0.237 0.000 0.914 197 S CB -0.444 62.615 63.200 -0.233 0.000 0.776 197 S HN 0.755 nan 8.310 nan 0.000 0.526 198 T N -1.393 112.872 114.554 -0.481 0.000 3.518 198 T HA 0.153 4.507 4.350 0.008 0.000 0.211 198 T C 1.785 176.135 174.700 -0.583 0.000 0.940 198 T CA 0.850 62.523 62.100 -0.713 0.000 1.307 198 T CB -1.103 66.905 68.868 -1.434 0.000 1.392 198 T HN 0.129 nan 8.240 nan 0.000 0.382 199 T N 1.696 115.843 114.554 -0.678 0.000 2.788 199 T HA 0.083 4.438 4.350 0.008 0.000 0.268 199 T C 2.183 176.725 174.700 -0.263 0.000 1.044 199 T CA 1.495 63.392 62.100 -0.338 0.000 1.139 199 T CB -1.095 67.571 68.868 -0.337 0.000 0.867 199 T HN 0.613 nan 8.240 nan 0.000 0.454 200 G N 0.546 109.073 108.800 -0.455 0.000 2.418 200 G HA2 -0.214 3.751 3.960 0.008 0.000 0.217 200 G HA3 -0.214 3.751 3.960 0.008 0.000 0.217 200 G C 1.859 176.738 174.900 -0.036 0.000 1.158 200 G CA 1.214 46.231 45.100 -0.139 0.000 0.771 200 G HN 0.524 nan 8.290 nan 0.000 0.545 201 S N 0.199 115.849 115.700 -0.084 0.000 2.355 201 S HA -0.087 4.387 4.470 0.008 0.000 0.222 201 S C 2.662 177.266 174.600 0.008 0.000 1.031 201 S CA 1.820 60.007 58.200 -0.023 0.000 0.993 201 S CB -0.404 62.777 63.200 -0.031 0.000 0.859 201 S HN 0.285 nan 8.310 nan 0.000 0.453 202 S N 1.356 117.059 115.700 0.005 0.000 2.382 202 S HA 0.056 4.531 4.470 0.008 0.000 0.228 202 S C 1.751 176.408 174.600 0.094 0.000 1.027 202 S CA 1.220 59.453 58.200 0.055 0.000 0.991 202 S CB -0.407 62.865 63.200 0.119 0.000 0.823 202 S HN 0.461 nan 8.310 nan 0.000 0.469 203 L N 1.283 122.576 121.223 0.116 0.000 2.109 203 L HA -0.053 4.292 4.340 0.008 0.000 0.207 203 L C 2.020 179.005 176.870 0.191 0.000 1.086 203 L CA 0.791 55.747 54.840 0.194 0.000 0.760 203 L CB -0.599 41.582 42.059 0.203 0.000 0.910 203 L HN 0.224 nan 8.230 nan 0.000 0.437 204 N N 0.467 119.251 118.700 0.140 0.000 2.289 204 N HA -0.132 4.613 4.740 0.008 0.000 0.184 204 N C 1.812 177.388 175.510 0.110 0.000 1.016 204 N CA 1.330 54.466 53.050 0.143 0.000 0.872 204 N CB -0.215 38.338 38.487 0.110 0.000 0.973 204 N HN 0.286 nan 8.380 nan 0.000 0.433 205 A N 0.727 123.585 122.820 0.063 0.000 1.930 205 A HA -0.034 4.290 4.320 0.008 0.000 0.217 205 A C 2.209 179.783 177.584 -0.016 0.000 1.175 205 A CA 0.777 52.829 52.037 0.025 0.000 0.627 205 A CB -0.523 18.487 19.000 0.016 0.000 0.815 205 A HN 0.231 nan 8.150 nan 0.000 0.443 206 I N -1.926 118.622 120.570 -0.036 0.000 2.315 206 I HA -0.227 3.947 4.170 0.008 0.000 0.248 206 I C 2.471 178.418 176.117 -0.283 0.000 1.117 206 I CA 1.608 62.812 61.300 -0.161 0.000 1.404 206 I CB -0.394 37.479 38.000 -0.213 0.000 1.071 206 I HN 0.556 nan 8.210 nan 0.000 0.419 207 Y N 2.055 122.104 120.300 -0.418 0.000 2.220 207 Y HA -0.126 4.428 4.550 0.007 0.000 0.291 207 Y C 2.634 178.388 175.900 -0.243 0.000 1.129 207 Y CA 1.293 59.060 58.100 -0.556 0.000 1.161 207 Y CB -0.301 37.925 38.460 -0.389 0.000 0.997 207 Y HN -0.087 nan 8.280 nan 0.000 0.522 208 R N -1.086 119.227 120.500 -0.312 0.000 2.127 208 R HA -0.220 4.125 4.340 0.008 0.000 0.238 208 R C 2.080 178.217 176.300 -0.273 0.000 1.134 208 R CA 1.732 57.644 56.100 -0.314 0.000 0.975 208 R CB -0.775 29.477 30.300 -0.081 0.000 0.865 208 R HN 0.528 nan 8.270 nan 0.000 0.447 209 Y N 0.206 120.321 120.300 -0.308 0.000 2.109 209 Y HA -0.265 4.290 4.550 0.007 0.000 0.285 209 Y C 1.759 177.461 175.900 -0.329 0.000 1.131 209 Y CA 1.426 59.341 58.100 -0.309 0.000 1.121 209 Y CB -0.658 37.581 38.460 -0.368 0.000 0.987 209 Y HN -0.037 nan 8.280 nan 0.000 0.495 210 Y N 0.700 120.751 120.300 -0.415 0.000 2.333 210 Y HA -0.258 4.297 4.550 0.008 0.000 0.290 210 Y C 2.754 178.401 175.900 -0.422 0.000 1.144 210 Y CA 1.658 59.503 58.100 -0.426 0.000 1.228 210 Y CB -0.449 37.888 38.460 -0.204 0.000 0.985 210 Y HN 0.356 nan 8.280 nan 0.000 0.542 211 N N 0.407 118.877 118.700 -0.384 0.000 2.207 211 N HA -0.203 4.542 4.740 0.008 0.000 0.182 211 N C 1.874 177.217 175.510 -0.279 0.000 1.020 211 N CA 1.120 53.939 53.050 -0.385 0.000 0.858 211 N CB -0.119 37.942 38.487 -0.710 0.000 0.991 211 N HN 0.462 nan 8.380 nan 0.000 0.427 212 Q N 0.415 120.035 119.800 -0.301 0.000 2.230 212 Q HA -0.000 4.344 4.340 0.008 0.000 0.202 212 Q C 1.734 177.595 176.000 -0.232 0.000 0.963 212 Q CA 0.536 56.209 55.803 -0.218 0.000 0.866 212 Q CB 0.233 28.864 28.738 -0.178 0.000 0.931 212 Q HN 0.148 nan 8.270 nan 0.000 0.452 213 V N 0.081 119.778 119.914 -0.361 0.000 3.380 213 V HA 0.078 4.202 4.120 0.008 0.000 0.268 213 V C 0.947 176.917 176.094 -0.208 0.000 1.168 213 V CA 1.244 63.329 62.300 -0.358 0.000 1.156 213 V CB -0.593 30.817 31.823 -0.687 0.000 0.785 213 V HN 0.647 nan 8.190 nan 0.000 0.487 214 G N 1.414 110.113 108.800 -0.168 0.000 2.283 214 G HA2 -0.302 3.663 3.960 0.008 0.000 0.280 214 G HA3 -0.302 3.663 3.960 0.008 0.000 0.280 214 G C 0.182 175.052 174.900 -0.050 0.000 1.029 214 G CA 0.868 45.913 45.100 -0.091 0.000 0.840 214 G HN 0.630 nan 8.290 nan 0.000 0.505 215 R N -1.286 119.194 120.500 -0.034 0.000 2.836 215 R HA 0.652 4.997 4.340 0.008 0.000 0.269 215 R C -0.386 175.994 176.300 0.133 0.000 1.010 215 R CA -1.109 55.016 56.100 0.042 0.000 0.930 215 R CB 1.566 31.893 30.300 0.045 0.000 1.218 215 R HN 0.147 nan 8.270 nan 0.000 0.473 216 K N 1.276 121.749 120.400 0.121 0.000 2.123 216 K HA 0.394 4.718 4.320 0.008 0.000 0.259 216 K C -2.453 174.197 176.600 0.084 0.000 0.960 216 K CA -1.948 54.386 56.287 0.078 0.000 0.872 216 K CB 1.196 33.715 32.500 0.031 0.000 1.079 216 K HN 0.240 nan 8.250 nan 0.000 0.440 217 P HA -0.065 nan 4.420 nan 0.000 0.264 217 P C 0.294 177.653 177.300 0.098 0.000 1.183 217 P CA 0.279 63.317 63.100 -0.103 0.000 0.763 217 P CB 0.450 31.993 31.700 -0.262 0.000 0.807 218 T N -0.775 113.896 114.554 0.195 0.000 3.122 218 T HA 0.322 4.676 4.350 0.008 0.000 0.250 218 T C 0.525 175.263 174.700 0.064 0.000 1.067 218 T CA 0.039 62.207 62.100 0.114 0.000 0.966 218 T CB -0.382 68.561 68.868 0.124 0.000 1.002 218 T HN 0.212 nan 8.240 nan 0.000 0.542 219 M N 1.380 121.018 119.600 0.063 0.000 2.619 219 M HA 0.487 4.972 4.480 0.008 0.000 0.297 219 M C -0.963 175.290 176.300 -0.077 0.000 1.229 219 M CA -1.188 54.074 55.300 -0.064 0.000 0.860 219 M CB 2.633 35.107 32.600 -0.211 0.000 1.741 219 M HN -0.037 nan 8.290 nan 0.000 0.462 220 K N 0.515 120.839 120.400 -0.126 0.000 2.248 220 K HA 0.444 4.768 4.320 0.008 0.000 0.281 220 K C -1.739 174.799 176.600 -0.104 0.000 1.054 220 K CA -0.379 55.865 56.287 -0.071 0.000 0.903 220 K CB 0.728 33.196 32.500 -0.054 0.000 1.077 220 K HN 0.502 nan 8.250 nan 0.000 0.474 221 W N 1.932 123.196 121.300 -0.060 0.000 2.332 221 W HA 0.374 5.039 4.660 0.008 0.000 0.351 221 W C 0.118 176.747 176.519 0.183 0.000 1.195 221 W CA 0.159 57.542 57.345 0.063 0.000 1.334 221 W CB 1.793 31.239 29.460 -0.022 0.000 1.206 221 W HN 0.870 nan 8.180 nan 0.000 0.637 222 S N -0.010 116.120 115.700 0.717 0.000 2.595 222 S HA 0.665 5.140 4.470 0.008 0.000 0.270 222 S C -1.207 173.738 174.600 0.576 0.000 1.145 222 S CA -0.896 57.682 58.200 0.629 0.000 0.825 222 S CB 1.735 65.213 63.200 0.465 0.000 1.107 222 S HN 0.504 nan 8.310 nan 0.000 0.461 223 T N 0.825 115.527 114.554 0.247 0.000 2.933 223 T HA 0.616 4.971 4.350 0.008 0.000 0.305 223 T C -1.531 173.056 174.700 -0.188 0.000 1.092 223 T CA -0.699 61.361 62.100 -0.067 0.000 1.008 223 T CB 0.918 69.476 68.868 -0.516 0.000 1.102 223 T HN 0.680 nan 8.240 nan 0.000 0.469 224 I N 5.246 125.680 120.570 -0.225 0.000 2.361 224 I HA 0.260 4.435 4.170 0.008 0.000 0.282 224 I C 1.007 177.225 176.117 0.168 0.000 1.075 224 I CA -0.522 60.678 61.300 -0.167 0.000 1.205 224 I CB 0.958 38.703 38.000 -0.425 0.000 1.406 224 I HN 0.729 nan 8.210 nan 0.000 0.481 225 D N 6.488 126.983 120.400 0.159 0.000 2.349 225 D HA -0.023 4.621 4.640 0.008 0.000 0.215 225 D C 0.558 177.112 176.300 0.423 0.000 1.016 225 D CA 0.132 54.294 54.000 0.270 0.000 0.870 225 D CB 0.581 41.472 40.800 0.150 0.000 0.917 225 D HN 0.557 nan 8.370 nan 0.000 0.524 226 R N -1.003 119.762 120.500 0.440 0.000 2.753 226 R HA 0.323 4.668 4.340 0.008 0.000 0.272 226 R C -1.716 174.925 176.300 0.568 0.000 1.034 226 R CA -1.018 55.344 56.100 0.437 0.000 0.869 226 R CB 0.161 30.634 30.300 0.289 0.000 1.264 226 R HN 0.146 nan 8.270 nan 0.000 0.481 227 W N 0.534 121.959 121.300 0.209 0.000 0.734 227 W HA 0.242 4.906 4.660 0.008 0.000 0.315 227 W C -2.614 174.035 176.519 0.217 0.000 0.859 227 W CA -1.512 55.956 57.345 0.204 0.000 1.307 227 W CB -0.310 29.273 29.460 0.204 0.000 1.264 227 W HN 0.504 nan 8.180 nan 0.000 0.508 228 P HA -0.151 nan 4.420 nan 0.000 0.219 228 P C 1.203 178.573 177.300 0.117 0.000 1.146 228 P CA 2.383 65.509 63.100 0.044 0.000 0.808 228 P CB -0.002 31.720 31.700 0.036 0.000 0.779 229 T N -5.619 109.048 114.554 0.189 0.000 3.252 229 T HA 0.050 4.405 4.350 0.008 0.000 0.286 229 T C 0.620 175.469 174.700 0.247 0.000 1.013 229 T CA -0.549 61.656 62.100 0.176 0.000 0.914 229 T CB -1.152 67.781 68.868 0.108 0.000 1.131 229 T HN 0.136 nan 8.240 nan 0.000 0.529 230 H N 3.213 122.463 119.070 0.300 0.000 3.125 230 H HA -0.058 4.503 4.556 0.008 0.000 0.310 230 H C 1.786 177.281 175.328 0.279 0.000 0.980 230 H CA 0.815 57.065 56.048 0.336 0.000 1.422 230 H CB 0.658 30.674 29.762 0.424 0.000 1.432 230 H HN 0.539 nan 8.280 nan 0.000 0.577 231 H N 5.245 124.072 119.070 -0.406 0.000 2.394 231 H HA -0.175 4.386 4.556 0.008 0.000 0.297 231 H C 1.599 176.850 175.328 -0.128 0.000 1.113 231 H CA 1.657 57.564 56.048 -0.235 0.000 1.277 231 H CB -0.274 29.354 29.762 -0.224 0.000 1.370 231 H HN 0.616 nan 8.280 nan 0.000 0.506 232 L N -0.111 120.683 121.223 -0.715 0.000 2.270 232 L HA -0.036 4.309 4.340 0.008 0.000 0.210 232 L C 2.776 179.696 176.870 0.084 0.000 1.104 232 L CA 0.473 55.161 54.840 -0.253 0.000 0.804 232 L CB -0.247 41.719 42.059 -0.155 0.000 0.937 232 L HN 0.182 nan 8.230 nan 0.000 0.450 233 L N 0.113 121.525 121.223 0.315 0.000 2.056 233 L HA -0.177 4.168 4.340 0.008 0.000 0.207 233 L C 2.372 179.301 176.870 0.098 0.000 1.078 233 L CA 1.744 56.743 54.840 0.264 0.000 0.749 233 L CB -0.329 42.015 42.059 0.475 0.000 0.901 233 L HN 0.037 nan 8.230 nan 0.000 0.433 234 I N -0.159 120.516 120.570 0.175 0.000 2.226 234 I HA -0.292 3.883 4.170 0.008 0.000 0.245 234 I C 2.570 178.757 176.117 0.117 0.000 1.100 234 I CA 1.572 62.984 61.300 0.188 0.000 1.374 234 I CB -1.430 36.642 38.000 0.119 0.000 1.057 234 I HN 0.575 nan 8.210 nan 0.000 0.413 235 Q N 0.134 119.961 119.800 0.045 0.000 2.124 235 Q HA -0.202 4.142 4.340 0.008 0.000 0.202 235 Q C 2.586 178.589 176.000 0.004 0.000 0.977 235 Q CA 2.023 57.839 55.803 0.022 0.000 0.850 235 Q CB 0.042 28.776 28.738 -0.006 0.000 0.901 235 Q HN 0.497 nan 8.270 nan 0.000 0.429 236 C N -0.095 119.166 119.300 -0.065 0.000 2.429 236 C HA -0.108 4.356 4.460 0.008 0.000 0.277 236 C C 2.300 177.143 174.990 -0.245 0.000 1.262 236 C CA 0.556 59.451 59.018 -0.206 0.000 1.733 236 C CB -1.243 26.280 27.740 -0.361 0.000 2.010 236 C HN 0.573 nan 8.230 nan 0.000 0.483 237 F N 1.293 121.162 119.950 -0.134 0.000 2.102 237 F HA -0.175 4.357 4.527 0.007 0.000 0.298 237 F C 2.604 178.397 175.800 -0.013 0.000 1.105 237 F CA 1.204 59.149 58.000 -0.092 0.000 1.239 237 F CB -0.419 38.565 39.000 -0.026 0.000 0.991 237 F HN 0.175 nan 8.300 nan 0.000 0.474 238 A N -0.103 122.833 122.820 0.193 0.000 1.902 238 A HA -0.201 4.124 4.320 0.008 0.000 0.217 238 A C 1.798 179.440 177.584 0.097 0.000 1.181 238 A CA 2.031 54.134 52.037 0.110 0.000 0.623 238 A CB -0.742 18.293 19.000 0.059 0.000 0.818 238 A HN 0.266 nan 8.150 nan 0.000 0.443 239 D N -0.769 119.692 120.400 0.102 0.000 2.097 239 D HA -0.133 4.512 4.640 0.008 0.000 0.195 239 D C 1.724 178.131 176.300 0.179 0.000 0.989 239 D CA 1.382 55.453 54.000 0.118 0.000 0.827 239 D CB -0.615 40.262 40.800 0.128 0.000 0.966 239 D HN 0.707 nan 8.370 nan 0.000 0.456 240 H N -0.222 118.862 119.070 0.022 0.000 2.423 240 H HA 0.019 4.580 4.556 0.007 0.000 0.297 240 H C 2.225 177.570 175.328 0.029 0.000 1.075 240 H CA 0.323 56.384 56.048 0.021 0.000 1.342 240 H CB 0.360 30.139 29.762 0.029 0.000 1.395 240 H HN 0.147 nan 8.280 nan 0.000 0.530 241 I N 0.584 121.250 120.570 0.160 0.000 2.233 241 I HA -0.245 3.929 4.170 0.008 0.000 0.243 241 I C 2.249 178.383 176.117 0.028 0.000 1.093 241 I CA 0.768 62.106 61.300 0.064 0.000 1.380 241 I CB -0.097 37.915 38.000 0.021 0.000 1.067 241 I HN 0.180 nan 8.210 nan 0.000 0.413 242 L N 0.765 122.003 121.223 0.025 0.000 2.046 242 L HA -0.253 4.092 4.340 0.008 0.000 0.208 242 L C 2.655 179.505 176.870 -0.034 0.000 1.077 242 L CA 1.509 56.346 54.840 -0.004 0.000 0.747 242 L CB -0.610 41.450 42.059 0.001 0.000 0.896 242 L HN 0.242 nan 8.230 nan 0.000 0.432 243 K N 0.316 120.693 120.400 -0.038 0.000 2.063 243 K HA -0.276 4.049 4.320 0.008 0.000 0.208 243 K C 2.046 178.512 176.600 -0.222 0.000 1.048 243 K CA 1.919 58.135 56.287 -0.118 0.000 0.928 243 K CB 0.040 32.483 32.500 -0.096 0.000 0.713 243 K HN 0.072 nan 8.250 nan 0.000 0.442 244 E N 0.690 120.850 120.200 -0.065 0.000 2.158 244 E HA -0.039 4.315 4.350 0.008 0.000 0.191 244 E C 1.865 178.555 176.600 0.150 0.000 0.982 244 E CA 0.646 57.079 56.400 0.053 0.000 0.823 244 E CB -0.046 29.754 29.700 0.166 0.000 0.766 244 E HN 0.333 nan 8.360 nan 0.000 0.468 245 L N 0.618 121.902 121.223 0.103 0.000 2.191 245 L HA -0.171 4.174 4.340 0.008 0.000 0.212 245 L C 1.397 178.358 176.870 0.151 0.000 1.103 245 L CA 1.032 55.960 54.840 0.147 0.000 0.769 245 L CB -0.231 41.823 42.059 -0.009 0.000 0.908 245 L HN 0.113 nan 8.230 nan 0.000 0.438 246 D N -1.185 119.191 120.400 -0.039 0.000 2.310 246 D HA -0.149 4.496 4.640 0.008 0.000 0.212 246 D C 1.912 178.171 176.300 -0.069 0.000 0.965 246 D CA 0.940 54.882 54.000 -0.097 0.000 0.879 246 D CB -0.040 40.635 40.800 -0.210 0.000 0.921 246 D HN 0.364 nan 8.370 nan 0.000 0.510 247 H N -1.129 117.990 119.070 0.080 0.000 2.548 247 H HA 0.085 4.646 4.556 0.008 0.000 0.268 247 H C 0.355 175.617 175.328 -0.109 0.000 0.975 247 H CA 0.096 56.114 56.048 -0.049 0.000 1.195 247 H CB -0.117 29.554 29.762 -0.150 0.000 1.397 247 H HN 0.120 nan 8.280 nan 0.000 0.572 248 F N 1.118 121.109 119.950 0.068 0.000 2.370 248 F HA 0.314 4.846 4.527 0.007 0.000 0.324 248 F C -1.614 174.198 175.800 0.020 0.000 1.116 248 F CA -2.748 55.273 58.000 0.035 0.000 1.123 248 F CB 0.164 39.172 39.000 0.013 0.000 1.238 248 F HN -0.165 nan 8.300 nan 0.000 0.536 249 P HA -0.030 nan 4.420 nan 0.000 0.264 249 P C 0.696 178.056 177.300 0.101 0.000 1.193 249 P CA -0.010 63.157 63.100 0.112 0.000 0.763 249 P CB 0.550 32.303 31.700 0.088 0.000 0.810 250 L N 4.439 125.702 121.223 0.066 0.000 2.043 250 L HA -0.253 4.091 4.340 0.008 0.000 0.212 250 L C 1.582 178.473 176.870 0.034 0.000 1.075 250 L CA 2.140 57.008 54.840 0.046 0.000 0.752 250 L CB -0.950 41.127 42.059 0.031 0.000 0.891 250 L HN 0.284 nan 8.230 nan 0.000 0.432 251 E N -0.379 119.841 120.200 0.033 0.000 2.268 251 E HA -0.120 4.234 4.350 0.008 0.000 0.195 251 E C 1.622 178.235 176.600 0.021 0.000 0.995 251 E CA 0.912 57.326 56.400 0.023 0.000 0.836 251 E CB -0.110 29.603 29.700 0.022 0.000 0.763 251 E HN 0.372 nan 8.360 nan 0.000 0.491 252 K N -0.189 120.232 120.400 0.035 0.000 2.358 252 K HA 0.182 4.507 4.320 0.008 0.000 0.200 252 K C 1.546 178.139 176.600 -0.011 0.000 1.030 252 K CA -0.061 56.241 56.287 0.025 0.000 1.097 252 K CB 0.435 32.971 32.500 0.060 0.000 0.862 252 K HN 0.024 nan 8.250 nan 0.000 0.534 253 R N 1.113 121.611 120.500 -0.003 0.000 2.117 253 R HA -0.101 4.244 4.340 0.008 0.000 0.243 253 R C 1.581 177.825 176.300 -0.094 0.000 1.143 253 R CA 1.839 57.906 56.100 -0.054 0.000 0.968 253 R CB 0.072 30.366 30.300 -0.010 0.000 0.863 253 R HN -0.020 nan 8.270 nan 0.000 0.444 254 S N 0.690 116.359 115.700 -0.052 0.000 2.399 254 S HA -0.083 4.392 4.470 0.008 0.000 0.231 254 S C 1.405 175.970 174.600 -0.060 0.000 1.022 254 S CA 1.159 59.333 58.200 -0.045 0.000 0.983 254 S CB -0.052 63.135 63.200 -0.021 0.000 0.803 254 S HN 0.397 nan 8.310 nan 0.000 0.480 255 E N 1.184 121.343 120.200 -0.068 0.000 2.285 255 E HA 0.079 4.434 4.350 0.008 0.000 0.194 255 E C 0.579 177.107 176.600 -0.119 0.000 0.997 255 E CA 0.029 56.387 56.400 -0.071 0.000 0.845 255 E CB -0.624 29.047 29.700 -0.049 0.000 0.782 255 E HN 0.274 nan 8.360 nan 0.000 0.491 256 V N 2.570 122.358 119.914 -0.209 0.000 2.678 256 V HA -0.107 4.017 4.120 0.008 0.000 0.304 256 V C 0.588 176.546 176.094 -0.226 0.000 1.086 256 V CA 0.298 62.394 62.300 -0.341 0.000 1.246 256 V CB 0.308 31.732 31.823 -0.665 0.000 0.861 256 V HN -0.116 nan 8.190 nan 0.000 0.491 257 V N 7.126 126.928 119.914 -0.185 0.000 2.406 257 V HA 0.322 4.447 4.120 0.008 0.000 0.272 257 V C 0.267 176.276 176.094 -0.141 0.000 1.043 257 V CA -0.319 61.912 62.300 -0.115 0.000 0.915 257 V CB 1.261 33.037 31.823 -0.078 0.000 0.988 257 V HN 0.631 nan 8.190 nan 0.000 0.466 258 I N 6.376 126.874 120.570 -0.121 0.000 2.322 258 I HA 0.251 4.426 4.170 0.008 0.000 0.292 258 I C -0.151 175.826 176.117 -0.234 0.000 1.060 258 I CA -0.006 61.147 61.300 -0.246 0.000 1.309 258 I CB 0.623 38.426 38.000 -0.330 0.000 1.415 258 I HN 0.381 nan 8.210 nan 0.000 0.492 259 L N 7.513 128.588 121.223 -0.248 0.000 2.272 259 L HA 0.373 4.718 4.340 0.008 0.000 0.284 259 L C -0.520 176.208 176.870 -0.237 0.000 1.045 259 L CA -0.515 54.234 54.840 -0.151 0.000 0.842 259 L CB 0.303 42.310 42.059 -0.085 0.000 1.224 259 L HN 0.418 nan 8.230 nan 0.000 0.430 260 F N 1.826 121.717 119.950 -0.099 0.000 2.472 260 F HA 0.109 4.641 4.527 0.007 0.000 0.364 260 F C 0.956 176.614 175.800 -0.235 0.000 1.090 260 F CA 0.373 58.261 58.000 -0.186 0.000 1.188 260 F CB 1.117 39.975 39.000 -0.235 0.000 1.105 260 F HN 0.308 nan 8.300 nan 0.000 0.536 261 S N 3.317 118.980 115.700 -0.062 0.000 2.566 261 S HA 0.821 5.295 4.470 0.008 0.000 0.324 261 S C -0.532 174.017 174.600 -0.085 0.000 1.081 261 S CA -0.506 57.629 58.200 -0.108 0.000 1.105 261 S CB 0.379 63.544 63.200 -0.057 0.000 0.981 261 S HN 0.759 nan 8.310 nan 0.000 0.464 262 A N 3.858 126.581 122.820 -0.162 0.000 2.356 262 A HA 0.694 5.019 4.320 0.008 0.000 0.323 262 A C -0.918 176.840 177.584 0.290 0.000 1.119 262 A CA -0.715 51.357 52.037 0.058 0.000 0.790 262 A CB 0.337 19.305 19.000 -0.054 0.000 1.273 262 A HN 0.945 nan 8.150 nan 0.000 0.452 263 H N 0.768 120.077 119.070 0.399 0.000 3.004 263 H HA 0.269 4.829 4.556 0.007 0.000 0.316 263 H C 1.044 176.720 175.328 0.580 0.000 1.014 263 H CA 1.559 57.824 56.048 0.361 0.000 1.454 263 H CB 0.773 30.651 29.762 0.192 0.000 1.472 263 H HN 0.646 nan 8.280 nan 0.000 0.571 264 S N 2.709 118.780 115.700 0.618 0.000 2.608 264 S HA 0.358 4.833 4.470 0.008 0.000 0.261 264 S C -0.224 174.702 174.600 0.543 0.000 1.314 264 S CA -0.665 57.902 58.200 0.612 0.000 0.992 264 S CB 0.314 63.850 63.200 0.560 0.000 0.935 264 S HN 0.471 nan 8.310 nan 0.000 0.564 265 L N 2.258 123.621 121.223 0.234 0.000 2.354 265 L HA 0.508 4.852 4.340 0.008 0.000 0.264 265 L C -2.450 174.095 176.870 -0.542 0.000 1.008 265 L CA -2.574 52.162 54.840 -0.175 0.000 0.819 265 L CB 2.273 44.192 42.059 -0.234 0.000 1.339 265 L HN 0.484 nan 8.230 nan 0.000 0.420 266 P HA 0.117 nan 4.420 nan 0.000 0.271 266 P C 0.450 177.404 177.300 -0.576 0.000 1.218 266 P CA -0.400 61.908 63.100 -1.321 0.000 0.780 266 P CB 0.499 31.500 31.700 -1.164 0.000 0.901 267 M N 1.402 120.772 119.600 -0.382 0.000 2.358 267 M HA -0.108 4.377 4.480 0.008 0.000 0.264 267 M C 1.697 177.879 176.300 -0.198 0.000 1.064 267 M CA 1.657 56.826 55.300 -0.219 0.000 1.093 267 M CB -1.767 30.758 32.600 -0.126 0.000 1.401 267 M HN 0.398 nan 8.290 nan 0.000 0.440 268 S N -0.796 114.765 115.700 -0.231 0.000 2.402 268 S HA -0.041 4.433 4.470 0.008 0.000 0.229 268 S C 1.935 176.434 174.600 -0.169 0.000 1.021 268 S CA 0.976 59.072 58.200 -0.172 0.000 0.974 268 S CB -0.766 62.334 63.200 -0.166 0.000 0.800 268 S HN 0.283 nan 8.310 nan 0.000 0.484 269 V N 1.485 121.264 119.914 -0.225 0.000 2.446 269 V HA -0.040 4.084 4.120 0.008 0.000 0.244 269 V C 2.627 178.635 176.094 -0.143 0.000 1.039 269 V CA 1.136 63.324 62.300 -0.187 0.000 1.045 269 V CB -0.643 31.035 31.823 -0.242 0.000 0.681 269 V HN 0.411 nan 8.190 nan 0.000 0.459 270 V N 1.084 120.899 119.914 -0.165 0.000 2.255 270 V HA -0.265 3.859 4.120 0.008 0.000 0.247 270 V C 2.233 178.276 176.094 -0.086 0.000 1.051 270 V CA 2.280 64.505 62.300 -0.124 0.000 1.018 270 V CB -0.842 30.887 31.823 -0.156 0.000 0.641 270 V HN 0.588 nan 8.190 nan 0.000 0.445 271 N N 0.554 119.200 118.700 -0.091 0.000 2.520 271 N HA -0.140 4.604 4.740 0.008 0.000 0.185 271 N C 1.809 177.289 175.510 -0.051 0.000 1.068 271 N CA 1.124 54.135 53.050 -0.064 0.000 0.911 271 N CB -0.400 38.049 38.487 -0.064 0.000 0.961 271 N HN 0.703 nan 8.380 nan 0.000 0.446 272 R N -0.236 120.229 120.500 -0.057 0.000 2.275 272 R HA 0.155 4.500 4.340 0.008 0.000 0.199 272 R C 0.819 177.104 176.300 -0.025 0.000 0.989 272 R CA 1.042 57.117 56.100 -0.042 0.000 1.016 272 R CB 0.070 30.341 30.300 -0.048 0.000 0.918 272 R HN -0.005 nan 8.270 nan 0.000 0.473 273 G N 1.027 109.813 108.800 -0.023 0.000 2.155 273 G HA2 -0.235 3.730 3.960 0.008 0.000 0.135 273 G HA3 -0.235 3.730 3.960 0.008 0.000 0.135 273 G C -0.910 174.001 174.900 0.018 0.000 1.023 273 G CA -0.155 44.943 45.100 -0.003 0.000 0.688 273 G HN 0.477 nan 8.290 nan 0.000 0.499 274 D N 0.290 120.698 120.400 0.013 0.000 2.458 274 D HA 0.424 5.069 4.640 0.008 0.000 0.243 274 D C -0.124 176.238 176.300 0.104 0.000 1.146 274 D CA -0.902 53.131 54.000 0.055 0.000 0.877 274 D CB 1.154 41.962 40.800 0.013 0.000 1.176 274 D HN 0.111 nan 8.370 nan 0.000 0.461 275 P HA -0.106 nan 4.420 nan 0.000 0.221 275 P C 0.774 178.204 177.300 0.218 0.000 1.150 275 P CA 0.599 63.806 63.100 0.178 0.000 0.800 275 P CB -0.007 31.825 31.700 0.220 0.000 0.787 276 Y N 1.997 122.359 120.300 0.104 0.000 2.014 276 Y HA -0.238 4.317 4.550 0.008 0.000 0.272 276 Y C -0.744 175.240 175.900 0.141 0.000 1.164 276 Y CA 2.609 60.772 58.100 0.106 0.000 1.114 276 Y CB -1.952 36.544 38.460 0.060 0.000 0.961 276 Y HN 0.061 nan 8.280 nan 0.000 0.489 277 P HA -0.242 nan 4.420 nan 0.000 0.216 277 P C 1.541 178.907 177.300 0.109 0.000 1.154 277 P CA 2.363 65.517 63.100 0.090 0.000 0.865 277 P CB -0.226 31.455 31.700 -0.031 0.000 0.789 278 Q N 0.141 119.984 119.800 0.071 0.000 2.119 278 Q HA -0.189 4.156 4.340 0.008 0.000 0.201 278 Q C 1.908 177.925 176.000 0.029 0.000 0.972 278 Q CA 1.666 57.502 55.803 0.055 0.000 0.847 278 Q CB -0.318 28.450 28.738 0.049 0.000 0.903 278 Q HN 0.378 nan 8.270 nan 0.000 0.433 279 E N -0.444 119.768 120.200 0.020 0.000 2.107 279 E HA -0.095 4.260 4.350 0.008 0.000 0.191 279 E C 2.163 178.722 176.600 -0.068 0.000 0.982 279 E CA 1.073 57.473 56.400 -0.000 0.000 0.809 279 E CB 0.143 29.870 29.700 0.045 0.000 0.756 279 E HN 0.142 nan 8.360 nan 0.000 0.459 280 V N 1.346 121.173 119.914 -0.145 0.000 2.343 280 V HA -0.242 3.882 4.120 0.008 0.000 0.247 280 V C 2.276 178.262 176.094 -0.180 0.000 1.051 280 V CA 1.824 63.995 62.300 -0.215 0.000 1.036 280 V CB -0.411 31.223 31.823 -0.316 0.000 0.654 280 V HN 0.193 nan 8.190 nan 0.000 0.451 281 S N 0.145 115.800 115.700 -0.076 0.000 2.399 281 S HA -0.167 4.308 4.470 0.008 0.000 0.231 281 S C 2.166 176.702 174.600 -0.108 0.000 1.022 281 S CA 1.360 59.517 58.200 -0.070 0.000 0.983 281 S CB -0.413 62.809 63.200 0.036 0.000 0.803 281 S HN 0.667 nan 8.310 nan 0.000 0.480 282 A N 1.318 124.092 122.820 -0.078 0.000 1.897 282 A HA -0.068 4.257 4.320 0.008 0.000 0.215 282 A C 2.323 179.840 177.584 -0.113 0.000 1.181 282 A CA 1.834 53.832 52.037 -0.065 0.000 0.620 282 A CB -1.254 17.735 19.000 -0.019 0.000 0.821 282 A HN 0.461 nan 8.150 nan 0.000 0.443 283 T N -0.086 114.384 114.554 -0.141 0.000 2.684 283 T HA -0.141 4.213 4.350 0.008 0.000 0.267 283 T C 1.887 176.383 174.700 -0.339 0.000 1.036 283 T CA 1.640 63.640 62.100 -0.167 0.000 1.148 283 T CB -0.518 68.249 68.868 -0.167 0.000 0.863 283 T HN 0.145 nan 8.240 nan 0.000 0.436 284 V N 1.361 120.967 119.914 -0.513 0.000 2.287 284 V HA -0.238 3.887 4.120 0.008 0.000 0.248 284 V C 2.679 178.350 176.094 -0.705 0.000 1.053 284 V CA 1.968 63.715 62.300 -0.921 0.000 1.027 284 V CB -0.711 30.558 31.823 -0.924 0.000 0.646 284 V HN 0.369 nan 8.190 nan 0.000 0.447 285 Q N 0.057 119.624 119.800 -0.388 0.000 2.084 285 Q HA -0.225 4.119 4.340 0.008 0.000 0.202 285 Q C 2.163 178.031 176.000 -0.220 0.000 0.978 285 Q CA 1.861 57.524 55.803 -0.235 0.000 0.844 285 Q CB -0.269 28.427 28.738 -0.070 0.000 0.898 285 Q HN 0.437 nan 8.270 nan 0.000 0.426 286 K N -0.957 119.339 120.400 -0.175 0.000 2.097 286 K HA -0.069 4.255 4.320 0.008 0.000 0.206 286 K C 1.825 178.336 176.600 -0.149 0.000 1.049 286 K CA 1.154 57.372 56.287 -0.115 0.000 0.933 286 K CB -0.448 32.025 32.500 -0.046 0.000 0.717 286 K HN 0.113 nan 8.250 nan 0.000 0.442 287 V N 0.468 120.261 119.914 -0.201 0.000 2.270 287 V HA -0.256 3.869 4.120 0.008 0.000 0.245 287 V C 2.219 178.182 176.094 -0.219 0.000 1.043 287 V CA 1.547 63.758 62.300 -0.148 0.000 1.014 287 V CB -0.405 31.334 31.823 -0.140 0.000 0.645 287 V HN 0.311 nan 8.190 nan 0.000 0.447 288 M N -0.511 118.859 119.600 -0.383 0.000 2.213 288 M HA -0.168 4.317 4.480 0.008 0.000 0.263 288 M C 2.090 177.917 176.300 -0.787 0.000 1.062 288 M CA 1.425 56.414 55.300 -0.519 0.000 1.105 288 M CB -1.263 30.924 32.600 -0.689 0.000 1.385 288 M HN 0.471 nan 8.290 nan 0.000 0.417 289 E N 0.062 119.883 120.200 -0.632 0.000 2.031 289 E HA -0.223 4.131 4.350 0.008 0.000 0.193 289 E C 2.240 178.651 176.600 -0.315 0.000 0.994 289 E CA 1.198 57.287 56.400 -0.519 0.000 0.800 289 E CB 0.012 29.597 29.700 -0.193 0.000 0.752 289 E HN 0.370 nan 8.360 nan 0.000 0.447 290 R N 0.208 120.588 120.500 -0.199 0.000 2.120 290 R HA -0.072 4.273 4.340 0.008 0.000 0.234 290 R C 2.057 178.292 176.300 -0.108 0.000 1.123 290 R CA 0.871 56.908 56.100 -0.105 0.000 0.975 290 R CB -0.064 30.206 30.300 -0.049 0.000 0.866 290 R HN 0.214 nan 8.270 nan 0.000 0.446 291 L N 0.802 121.931 121.223 -0.157 0.000 2.599 291 L HA 0.070 4.414 4.340 0.008 0.000 0.230 291 L C -0.003 176.792 176.870 -0.124 0.000 1.141 291 L CA 0.378 55.150 54.840 -0.114 0.000 0.877 291 L CB -0.182 41.817 42.059 -0.099 0.000 1.009 291 L HN 0.268 nan 8.230 nan 0.000 0.447 292 E N -0.780 119.306 120.200 -0.189 0.000 2.440 292 E HA -0.290 4.065 4.350 0.008 0.000 0.246 292 E C -0.652 175.973 176.600 0.042 0.000 1.165 292 E CA 0.291 56.644 56.400 -0.078 0.000 0.726 292 E CB -1.451 28.261 29.700 0.019 0.000 1.271 292 E HN 0.455 nan 8.360 nan 0.000 0.397 293 Y N -3.778 116.537 120.300 0.026 0.000 3.225 293 Y HA -0.395 4.160 4.550 0.008 0.000 0.211 293 Y C 2.034 177.963 175.900 0.049 0.000 1.223 293 Y CA 0.565 58.699 58.100 0.056 0.000 1.284 293 Y CB -2.802 35.703 38.460 0.073 0.000 1.367 293 Y HN 0.642 nan 8.280 nan 0.000 0.566 294 C N -2.704 116.652 119.300 0.094 0.000 2.419 294 C HA 0.063 4.527 4.460 0.008 0.000 0.281 294 C C 1.060 176.084 174.990 0.057 0.000 1.336 294 C CA 0.737 59.792 59.018 0.062 0.000 1.770 294 C CB -0.828 26.921 27.740 0.016 0.000 1.929 294 C HN 0.639 nan 8.230 nan 0.000 0.509 295 N N 0.281 119.026 118.700 0.075 0.000 2.357 295 N HA 0.640 5.385 4.740 0.008 0.000 0.284 295 N C -2.958 172.640 175.510 0.147 0.000 1.236 295 N CA -1.099 51.985 53.050 0.057 0.000 0.774 295 N CB 1.483 39.958 38.487 -0.019 0.000 1.534 295 N HN 0.148 nan 8.380 nan 0.000 0.478 296 P HA 0.213 nan 4.420 nan 0.000 0.276 296 P C -1.548 175.860 177.300 0.179 0.000 1.244 296 P CA 0.002 63.172 63.100 0.118 0.000 0.801 296 P CB 0.643 32.352 31.700 0.014 0.000 1.006 297 Y N -1.369 118.972 120.300 0.068 0.000 2.689 297 Y HA 0.834 5.389 4.550 0.007 0.000 0.333 297 Y C -1.071 174.887 175.900 0.096 0.000 1.190 297 Y CA -1.288 56.868 58.100 0.094 0.000 1.063 297 Y CB 1.233 39.852 38.460 0.265 0.000 1.294 297 Y HN 0.145 nan 8.280 nan 0.000 0.466 298 R N 1.422 122.039 120.500 0.196 0.000 2.629 298 R HA 0.435 4.780 4.340 0.008 0.000 0.266 298 R C -2.277 174.159 176.300 0.227 0.000 1.051 298 R CA -0.960 55.189 56.100 0.081 0.000 0.895 298 R CB 2.142 32.438 30.300 -0.006 0.000 1.246 298 R HN 0.896 nan 8.270 nan 0.000 0.459 299 L N 3.308 124.598 121.223 0.112 0.000 2.262 299 L HA 0.563 4.908 4.340 0.008 0.000 0.288 299 L C -0.412 176.296 176.870 -0.269 0.000 1.035 299 L CA -0.512 54.281 54.840 -0.079 0.000 0.820 299 L CB 1.157 43.114 42.059 -0.170 0.000 1.204 299 L HN 0.456 nan 8.230 nan 0.000 0.424 300 V N 1.814 121.516 119.914 -0.354 0.000 3.103 300 V HA 0.759 4.884 4.120 0.008 0.000 0.318 300 V C -1.259 174.482 176.094 -0.589 0.000 1.114 300 V CA -0.807 61.309 62.300 -0.306 0.000 1.020 300 V CB 1.670 33.459 31.823 -0.056 0.000 1.085 300 V HN 0.777 nan 8.190 nan 0.000 0.446 301 W N 1.122 122.472 121.300 0.084 0.000 2.656 301 W HA 0.764 5.428 4.660 0.006 0.000 0.327 301 W C -0.056 176.491 176.519 0.047 0.000 1.041 301 W CA -0.390 57.014 57.345 0.098 0.000 1.229 301 W CB 1.422 30.976 29.460 0.155 0.000 1.397 301 W HN 0.899 nan 8.180 nan 0.000 0.479 302 Q N 0.018 119.920 119.800 0.169 0.000 2.427 302 Q HA 0.668 5.012 4.340 0.008 0.000 0.232 302 Q C 0.583 176.565 176.000 -0.029 0.000 1.018 302 Q CA -0.640 55.178 55.803 0.025 0.000 0.965 302 Q CB 1.191 29.890 28.738 -0.066 0.000 1.232 302 Q HN 0.391 nan 8.270 nan 0.000 0.510 303 S N -0.492 115.148 115.700 -0.100 0.000 3.270 303 S HA -0.198 4.276 4.470 0.008 0.000 0.330 303 S C -0.133 174.303 174.600 -0.274 0.000 1.222 303 S CA 1.472 59.592 58.200 -0.134 0.000 0.971 303 S CB -1.657 61.514 63.200 -0.049 0.000 1.007 303 S HN 0.710 nan 8.310 nan 0.000 0.614 304 K N 1.422 121.609 120.400 -0.355 0.000 2.466 304 K HA 0.159 4.483 4.320 0.008 0.000 0.278 304 K C 0.165 176.201 176.600 -0.940 0.000 1.048 304 K CA 0.215 55.962 56.287 -0.901 0.000 1.088 304 K CB -0.397 31.732 32.500 -0.619 0.000 0.884 304 K HN 0.382 nan 8.250 nan 0.000 0.478 305 V N -0.391 118.777 119.914 -1.244 0.000 2.427 305 V HA 0.826 4.951 4.120 0.008 0.000 0.286 305 V C 0.604 176.479 176.094 -0.364 0.000 1.034 305 V CA 0.204 62.159 62.300 -0.575 0.000 0.893 305 V CB 0.449 32.109 31.823 -0.271 0.000 0.982 305 V HN 1.201 nan 8.190 nan 0.000 0.452 306 G N 4.803 113.502 108.800 -0.168 0.000 2.483 306 G HA2 0.001 3.965 3.960 0.008 0.000 0.521 306 G HA3 0.001 3.965 3.960 0.008 0.000 0.521 306 G C -1.512 173.391 174.900 0.005 0.000 1.278 306 G CA -0.054 45.042 45.100 -0.006 0.000 0.965 306 G HN 0.830 nan 8.290 nan 0.000 0.504 307 P HA 0.263 nan 4.420 nan 0.000 0.236 307 P C 0.994 178.368 177.300 0.123 0.000 1.174 307 P CA 0.246 63.387 63.100 0.068 0.000 0.840 307 P CB 0.165 31.893 31.700 0.048 0.000 0.947 308 M N 1.871 121.585 119.600 0.191 0.000 2.219 308 M HA 0.170 4.654 4.480 0.008 0.000 0.307 308 M C -2.051 174.427 176.300 0.296 0.000 1.116 308 M CA -1.762 53.654 55.300 0.194 0.000 1.181 308 M CB -1.000 31.697 32.600 0.161 0.000 1.410 308 M HN -0.065 nan 8.290 nan 0.000 0.454 309 P HA 0.185 nan 4.420 nan 0.000 0.282 309 P C -1.389 176.016 177.300 0.174 0.000 1.262 309 P CA -0.025 63.181 63.100 0.177 0.000 0.773 309 P CB 0.294 32.033 31.700 0.064 0.000 0.879 310 W N 2.378 123.663 121.300 -0.025 0.000 2.736 310 W HA 0.417 5.082 4.660 0.010 0.000 0.355 310 W C -0.129 176.347 176.519 -0.070 0.000 1.102 310 W CA -0.882 56.437 57.345 -0.043 0.000 1.164 310 W CB 0.651 30.102 29.460 -0.014 0.000 1.422 310 W HN 0.172 nan 8.180 nan 0.000 0.572 311 L N 2.612 123.874 121.223 0.065 0.000 2.462 311 L HA 0.525 4.870 4.340 0.008 0.000 0.272 311 L C 0.309 177.160 176.870 -0.032 0.000 1.166 311 L CA 0.792 55.549 54.840 -0.138 0.000 0.880 311 L CB -0.511 41.242 42.059 -0.508 0.000 1.142 311 L HN 0.453 nan 8.230 nan 0.000 0.473 312 G N 4.912 113.746 108.800 0.056 0.000 2.887 312 G HA2 0.645 4.610 3.960 0.008 0.000 0.277 312 G HA3 0.645 4.610 3.960 0.008 0.000 0.277 312 G C -2.799 172.307 174.900 0.343 0.000 1.346 312 G CA -1.112 44.120 45.100 0.220 0.000 1.058 312 G HN 0.619 nan 8.290 nan 0.000 0.535 313 P HA 0.089 nan 4.420 nan 0.000 0.272 313 P C -0.630 176.825 177.300 0.259 0.000 1.223 313 P CA -0.145 63.093 63.100 0.230 0.000 0.784 313 P CB 1.058 32.850 31.700 0.154 0.000 0.923 314 Q N 0.875 120.775 119.800 0.167 0.000 2.327 314 Q HA 0.091 4.436 4.340 0.008 0.000 0.254 314 Q C 0.650 176.706 176.000 0.093 0.000 0.952 314 Q CA -0.105 55.777 55.803 0.132 0.000 0.884 314 Q CB 0.645 29.424 28.738 0.069 0.000 1.224 314 Q HN 0.387 nan 8.270 nan 0.000 0.422 315 T N 3.279 117.875 114.554 0.070 0.000 2.720 315 T HA -0.154 4.200 4.350 0.008 0.000 0.268 315 T C 0.781 175.519 174.700 0.064 0.000 1.037 315 T CA 1.650 63.775 62.100 0.042 0.000 1.144 315 T CB -0.091 68.784 68.868 0.012 0.000 0.864 315 T HN 0.631 nan 8.240 nan 0.000 0.444 316 D N 1.208 121.641 120.400 0.055 0.000 2.097 316 D HA -0.082 4.562 4.640 0.008 0.000 0.195 316 D C 2.209 178.623 176.300 0.190 0.000 0.989 316 D CA 1.050 55.123 54.000 0.122 0.000 0.827 316 D CB -0.235 40.523 40.800 -0.070 0.000 0.966 316 D HN 0.536 nan 8.370 nan 0.000 0.456 317 E N 0.618 120.877 120.200 0.097 0.000 2.110 317 E HA -0.090 4.265 4.350 0.008 0.000 0.193 317 E C 2.246 178.886 176.600 0.067 0.000 0.988 317 E CA 0.796 57.248 56.400 0.087 0.000 0.804 317 E CB 0.066 29.803 29.700 0.062 0.000 0.745 317 E HN 0.061 nan 8.360 nan 0.000 0.458 318 S N 0.841 116.576 115.700 0.058 0.000 2.368 318 S HA -0.109 4.365 4.470 0.008 0.000 0.224 318 S C 2.044 176.645 174.600 0.001 0.000 1.029 318 S CA 0.724 58.943 58.200 0.031 0.000 0.988 318 S CB -0.149 63.070 63.200 0.032 0.000 0.838 318 S HN 0.202 nan 8.310 nan 0.000 0.462 319 I N 1.507 122.079 120.570 0.004 0.000 2.163 319 I HA -0.240 3.935 4.170 0.008 0.000 0.243 319 I C 2.595 178.618 176.117 -0.156 0.000 1.085 319 I CA 1.322 62.582 61.300 -0.067 0.000 1.347 319 I CB -0.307 37.661 38.000 -0.052 0.000 1.044 319 I HN 0.265 nan 8.210 nan 0.000 0.408 320 K N 1.119 121.426 120.400 -0.155 0.000 2.025 320 K HA -0.145 4.180 4.320 0.008 0.000 0.207 320 K C 2.154 178.711 176.600 -0.072 0.000 1.049 320 K CA 1.621 57.807 56.287 -0.168 0.000 0.933 320 K CB -0.398 32.089 32.500 -0.021 0.000 0.714 320 K HN 0.357 nan 8.250 nan 0.000 0.438 321 G N 1.588 110.374 108.800 -0.024 0.000 2.440 321 G HA2 -0.245 3.720 3.960 0.008 0.000 0.218 321 G HA3 -0.245 3.720 3.960 0.008 0.000 0.218 321 G C 1.539 176.423 174.900 -0.026 0.000 1.154 321 G CA 0.824 45.917 45.100 -0.012 0.000 0.767 321 G HN 0.222 nan 8.290 nan 0.000 0.552 322 L N 0.018 121.219 121.223 -0.037 0.000 2.017 322 L HA -0.150 4.195 4.340 0.008 0.000 0.208 322 L C 3.122 179.964 176.870 -0.048 0.000 1.073 322 L CA 1.084 55.900 54.840 -0.040 0.000 0.745 322 L CB -0.547 41.486 42.059 -0.043 0.000 0.894 322 L HN 0.274 nan 8.230 nan 0.000 0.432 323 C N -0.100 119.158 119.300 -0.070 0.000 2.429 323 C HA -0.152 4.312 4.460 0.008 0.000 0.277 323 C C 2.544 177.505 174.990 -0.048 0.000 1.262 323 C CA 0.640 59.616 59.018 -0.070 0.000 1.733 323 C CB -0.893 26.779 27.740 -0.113 0.000 2.010 323 C HN 0.511 nan 8.230 nan 0.000 0.483 324 E N 0.105 120.279 120.200 -0.044 0.000 2.333 324 E HA -0.145 4.210 4.350 0.008 0.000 0.198 324 E C 1.651 178.239 176.600 -0.019 0.000 1.007 324 E CA 0.714 57.099 56.400 -0.025 0.000 0.845 324 E CB -0.125 29.566 29.700 -0.015 0.000 0.766 324 E HN 0.642 nan 8.360 nan 0.000 0.507 325 R N -0.728 119.759 120.500 -0.022 0.000 2.507 325 R HA 0.153 4.498 4.340 0.008 0.000 0.298 325 R C 0.813 177.101 176.300 -0.019 0.000 0.999 325 R CA 0.399 56.488 56.100 -0.018 0.000 1.082 325 R CB 1.014 31.304 30.300 -0.017 0.000 1.246 325 R HN 0.212 nan 8.270 nan 0.000 0.553 326 G N 1.079 109.866 108.800 -0.021 0.000 2.213 326 G HA2 -0.225 3.739 3.960 0.008 0.000 0.226 326 G HA3 -0.225 3.739 3.960 0.008 0.000 0.226 326 G C -0.040 174.847 174.900 -0.022 0.000 0.992 326 G CA -0.592 44.496 45.100 -0.019 0.000 0.632 326 G HN 0.096 nan 8.290 nan 0.000 0.511 327 R N 0.987 121.470 120.500 -0.028 0.000 2.248 327 R HA 0.430 4.775 4.340 0.008 0.000 0.337 327 R C 0.959 177.242 176.300 -0.028 0.000 1.106 327 R CA -0.205 55.877 56.100 -0.031 0.000 0.959 327 R CB 0.592 30.869 30.300 -0.038 0.000 1.075 327 R HN 0.451 nan 8.270 nan 0.000 0.480 328 K N 1.049 121.441 120.400 -0.014 0.000 2.393 328 K HA 0.078 4.403 4.320 0.008 0.000 0.193 328 K C -0.314 176.307 176.600 0.036 0.000 1.026 328 K CA 0.408 56.695 56.287 0.001 0.000 1.064 328 K CB 0.337 32.841 32.500 0.007 0.000 0.833 328 K HN 0.370 nan 8.250 nan 0.000 0.521 329 N N 1.052 119.771 118.700 0.031 0.000 2.483 329 N HA 0.349 5.094 4.740 0.008 0.000 0.267 329 N C -1.379 174.127 175.510 -0.007 0.000 0.998 329 N CA -0.295 52.811 53.050 0.093 0.000 0.918 329 N CB 1.616 40.142 38.487 0.065 0.000 1.215 329 N HN -0.063 nan 8.380 nan 0.000 0.500 330 I N 1.957 122.586 120.570 0.100 0.000 2.465 330 I HA 0.344 4.519 4.170 0.008 0.000 0.291 330 I C -1.197 174.991 176.117 0.118 0.000 1.014 330 I CA -1.016 60.298 61.300 0.023 0.000 1.093 330 I CB 1.865 39.871 38.000 0.011 0.000 1.267 330 I HN 0.256 nan 8.210 nan 0.000 0.431 331 L N 7.874 129.084 121.223 -0.020 0.000 2.294 331 L HA 0.525 4.870 4.340 0.008 0.000 0.283 331 L C -1.025 175.803 176.870 -0.070 0.000 1.015 331 L CA -0.141 54.720 54.840 0.035 0.000 0.831 331 L CB 0.891 42.904 42.059 -0.077 0.000 1.217 331 L HN 0.450 nan 8.230 nan 0.000 0.420 332 L N 5.719 126.927 121.223 -0.025 0.000 2.349 332 L HA 0.516 4.861 4.340 0.008 0.000 0.275 332 L C -0.583 176.229 176.870 -0.096 0.000 1.115 332 L CA -0.622 54.175 54.840 -0.072 0.000 0.820 332 L CB 1.470 43.513 42.059 -0.026 0.000 1.135 332 L HN 0.351 nan 8.230 nan 0.000 0.445 333 V N 4.256 124.069 119.914 -0.167 0.000 2.407 333 V HA 0.278 4.402 4.120 0.008 0.000 0.291 333 V C -2.263 173.815 176.094 -0.026 0.000 1.018 333 V CA -1.623 60.593 62.300 -0.140 0.000 0.842 333 V CB 1.703 33.294 31.823 -0.385 0.000 0.996 333 V HN 0.596 nan 8.190 nan 0.000 0.426 334 P HA 0.200 nan 4.420 nan 0.000 0.249 334 P C 0.650 178.056 177.300 0.177 0.000 1.737 334 P CA 0.034 63.259 63.100 0.208 0.000 1.128 334 P CB 0.281 32.179 31.700 0.331 0.000 1.942 335 I N 1.850 122.434 120.570 0.022 0.000 2.928 335 I HA -0.018 4.157 4.170 0.008 0.000 0.266 335 I C 1.412 177.535 176.117 0.010 0.000 1.234 335 I CA 0.875 62.059 61.300 -0.193 0.000 1.483 335 I CB -0.131 37.737 38.000 -0.221 0.000 1.097 335 I HN 0.181 nan 8.210 nan 0.000 0.455 336 A N -1.276 121.646 122.820 0.170 0.000 2.603 336 A HA 0.352 4.677 4.320 0.008 0.000 0.277 336 A C -0.125 177.711 177.584 0.420 0.000 1.158 336 A CA -0.256 51.944 52.037 0.271 0.000 0.962 336 A CB -0.152 19.040 19.000 0.320 0.000 1.189 336 A HN 0.198 nan 8.150 nan 0.000 0.552 337 F N 0.650 120.694 119.950 0.157 0.000 2.915 337 F HA 0.276 4.809 4.527 0.010 0.000 0.350 337 F C 1.147 176.981 175.800 0.057 0.000 1.248 337 F CA -0.063 57.971 58.000 0.057 0.000 1.084 337 F CB 1.303 40.245 39.000 -0.096 0.000 1.391 337 F HN 0.050 nan 8.300 nan 0.000 0.548 338 T N -0.393 113.941 114.554 -0.367 0.000 3.163 338 T HA 0.174 4.528 4.350 0.008 0.000 0.260 338 T C 0.616 175.108 174.700 -0.345 0.000 1.156 338 T CA 0.552 62.443 62.100 -0.348 0.000 1.072 338 T CB -0.240 68.383 68.868 -0.409 0.000 0.937 338 T HN 0.296 nan 8.240 nan 0.000 0.528 339 S N 0.779 116.291 115.700 -0.314 0.000 2.600 339 S HA 0.462 4.936 4.470 0.008 0.000 0.300 339 S C -0.827 173.992 174.600 0.365 0.000 1.087 339 S CA -0.875 57.297 58.200 -0.046 0.000 0.965 339 S CB 1.433 64.609 63.200 -0.039 0.000 1.089 339 S HN 0.323 nan 8.310 nan 0.000 0.496 340 D N 2.714 123.295 120.400 0.302 0.000 2.472 340 D HA 0.246 4.890 4.640 0.008 0.000 0.237 340 D C 0.272 176.842 176.300 0.450 0.000 1.141 340 D CA 0.835 55.017 54.000 0.303 0.000 0.875 340 D CB 0.254 41.183 40.800 0.215 0.000 1.192 340 D HN 0.647 nan 8.370 nan 0.000 0.450 341 H N -0.891 118.308 119.070 0.215 0.000 2.933 341 H HA 0.390 4.950 4.556 0.007 0.000 0.310 341 H C -0.075 175.268 175.328 0.025 0.000 1.351 341 H CA -0.983 55.153 56.048 0.148 0.000 1.137 341 H CB -0.089 29.774 29.762 0.169 0.000 1.853 341 H HN 0.181 nan 8.280 nan 0.000 0.539 342 I N 1.763 122.329 120.570 -0.007 0.000 2.752 342 I HA -0.078 4.096 4.170 0.008 0.000 0.289 342 I C 0.887 176.928 176.117 -0.128 0.000 1.197 342 I CA 0.728 61.946 61.300 -0.136 0.000 1.432 342 I CB 0.208 38.103 38.000 -0.176 0.000 1.359 342 I HN 0.392 nan 8.210 nan 0.000 0.571 343 E N 3.957 124.069 120.200 -0.147 0.000 2.602 343 E HA 0.280 4.635 4.350 0.008 0.000 0.255 343 E C 0.138 176.675 176.600 -0.106 0.000 1.268 343 E CA -0.623 55.695 56.400 -0.136 0.000 1.007 343 E CB 0.673 30.306 29.700 -0.112 0.000 1.208 343 E HN 0.681 nan 8.360 nan 0.000 0.584 344 T N -1.590 112.911 114.554 -0.088 0.000 2.824 344 T HA 0.114 4.469 4.350 0.008 0.000 0.277 344 T C 1.069 175.688 174.700 -0.134 0.000 0.975 344 T CA -0.752 61.288 62.100 -0.099 0.000 0.966 344 T CB 0.652 69.486 68.868 -0.058 0.000 1.054 344 T HN 0.360 nan 8.240 nan 0.000 0.533 345 L N 0.107 121.187 121.223 -0.238 0.000 2.013 345 L HA -0.034 4.310 4.340 0.008 0.000 0.212 345 L C 2.167 178.818 176.870 -0.364 0.000 1.073 345 L CA 1.738 56.342 54.840 -0.394 0.000 0.753 345 L CB -1.100 40.526 42.059 -0.720 0.000 0.890 345 L HN 0.798 nan 8.230 nan 0.000 0.432 346 Y N -0.615 119.642 120.300 -0.073 0.000 2.578 346 Y HA -0.028 4.529 4.550 0.011 0.000 0.297 346 Y C 2.098 177.992 175.900 -0.009 0.000 1.176 346 Y CA 0.536 58.627 58.100 -0.015 0.000 1.315 346 Y CB -0.033 38.419 38.460 -0.015 0.000 1.031 346 Y HN 0.381 nan 8.280 nan 0.000 0.524 347 E N -0.823 119.413 120.200 0.060 0.000 2.389 347 E HA 0.074 4.428 4.350 0.008 0.000 0.199 347 E C 1.384 177.986 176.600 0.003 0.000 0.978 347 E CA 0.289 56.706 56.400 0.029 0.000 0.912 347 E CB 0.358 30.055 29.700 -0.005 0.000 0.907 347 E HN 0.455 nan 8.360 nan 0.000 0.494 348 L N 0.114 121.328 121.223 -0.016 0.000 2.453 348 L HA 0.152 4.496 4.340 0.008 0.000 0.190 348 L C 1.055 177.929 176.870 0.007 0.000 1.093 348 L CA -0.048 54.782 54.840 -0.018 0.000 0.834 348 L CB 0.262 42.294 42.059 -0.045 0.000 1.090 348 L HN -0.027 nan 8.230 nan 0.000 0.489 349 D N 1.641 122.049 120.400 0.014 0.000 2.349 349 D HA 0.060 4.704 4.640 0.008 0.000 0.266 349 D C 1.212 177.568 176.300 0.093 0.000 1.293 349 D CA 0.177 54.220 54.000 0.071 0.000 0.926 349 D CB 1.169 42.073 40.800 0.173 0.000 1.090 349 D HN 0.173 nan 8.370 nan 0.000 0.502 350 I N 2.924 123.527 120.570 0.055 0.000 2.361 350 I HA -0.236 3.939 4.170 0.008 0.000 0.251 350 I C 2.106 178.249 176.117 0.043 0.000 1.133 350 I CA 0.650 61.977 61.300 0.046 0.000 1.413 350 I CB -0.048 37.964 38.000 0.020 0.000 1.073 350 I HN 0.337 nan 8.210 nan 0.000 0.424 351 E N 0.456 120.663 120.200 0.013 0.000 2.072 351 E HA -0.182 4.172 4.350 0.008 0.000 0.191 351 E C 2.132 178.696 176.600 -0.061 0.000 0.985 351 E CA 1.454 57.818 56.400 -0.059 0.000 0.801 351 E CB -0.396 29.217 29.700 -0.146 0.000 0.750 351 E HN 0.528 nan 8.360 nan 0.000 0.452 352 Y N 1.202 121.522 120.300 0.033 0.000 2.293 352 Y HA -0.155 4.397 4.550 0.004 0.000 0.291 352 Y C 2.828 178.878 175.900 0.250 0.000 1.137 352 Y CA 1.330 59.492 58.100 0.103 0.000 1.202 352 Y CB -0.375 38.026 38.460 -0.097 0.000 0.990 352 Y HN 0.001 nan 8.280 nan 0.000 0.537 353 S N -0.151 115.743 115.700 0.324 0.000 2.356 353 S HA -0.268 4.206 4.470 0.008 0.000 0.223 353 S C 1.903 176.585 174.600 0.137 0.000 1.032 353 S CA 1.812 60.159 58.200 0.244 0.000 1.005 353 S CB -0.246 63.043 63.200 0.149 0.000 0.867 353 S HN 0.578 nan 8.310 nan 0.000 0.449 354 Q N 0.133 119.985 119.800 0.088 0.000 2.020 354 Q HA -0.065 4.280 4.340 0.008 0.000 0.202 354 Q C 2.418 178.442 176.000 0.040 0.000 0.982 354 Q CA 1.813 57.642 55.803 0.043 0.000 0.838 354 Q CB -0.509 28.238 28.738 0.015 0.000 0.899 354 Q HN 0.490 nan 8.270 nan 0.000 0.423 355 V N 1.292 121.233 119.914 0.045 0.000 2.252 355 V HA -0.287 3.838 4.120 0.008 0.000 0.249 355 V C 2.247 178.378 176.094 0.060 0.000 1.056 355 V CA 1.753 64.077 62.300 0.041 0.000 1.022 355 V CB -0.688 31.155 31.823 0.034 0.000 0.641 355 V HN 0.303 nan 8.190 nan 0.000 0.445 356 L N 0.827 122.111 121.223 0.101 0.000 1.989 356 L HA -0.136 4.208 4.340 0.008 0.000 0.211 356 L C 2.439 179.301 176.870 -0.013 0.000 1.071 356 L CA 2.537 57.388 54.840 0.019 0.000 0.749 356 L CB -1.010 40.999 42.059 -0.082 0.000 0.890 356 L HN 0.243 nan 8.230 nan 0.000 0.431 357 A N -1.177 121.645 122.820 0.003 0.000 2.015 357 A HA -0.141 4.183 4.320 0.008 0.000 0.219 357 A C 2.226 179.810 177.584 -0.001 0.000 1.163 357 A CA 1.372 53.406 52.037 -0.004 0.000 0.646 357 A CB -0.425 18.578 19.000 0.006 0.000 0.806 357 A HN 0.400 nan 8.150 nan 0.000 0.448 358 K N 0.230 120.633 120.400 0.006 0.000 2.031 358 K HA -0.111 4.213 4.320 0.008 0.000 0.205 358 K C 1.607 178.208 176.600 0.001 0.000 1.049 358 K CA 1.575 57.864 56.287 0.003 0.000 0.939 358 K CB -0.274 32.229 32.500 0.004 0.000 0.717 358 K HN 0.896 nan 8.250 nan 0.000 0.438 359 E N -1.025 119.177 120.200 0.003 0.000 2.463 359 E HA 0.050 4.405 4.350 0.008 0.000 0.193 359 E C 0.991 177.588 176.600 -0.005 0.000 1.041 359 E CA 0.081 56.482 56.400 0.002 0.000 0.879 359 E CB 0.092 29.797 29.700 0.009 0.000 0.997 359 E HN 0.050 nan 8.360 nan 0.000 0.478 360 C N -0.643 118.649 119.300 -0.013 0.000 3.913 360 C HA 0.422 4.887 4.460 0.008 0.000 0.535 360 C C 1.363 176.341 174.990 -0.020 0.000 1.470 360 C CA 0.210 59.214 59.018 -0.023 0.000 2.358 360 C CB 0.557 28.271 27.740 -0.044 0.000 3.527 360 C HN 0.656 nan 8.230 nan 0.000 0.611 361 G N 2.102 110.892 108.800 -0.016 0.000 2.256 361 G HA2 -0.188 3.777 3.960 0.008 0.000 0.272 361 G HA3 -0.188 3.777 3.960 0.008 0.000 0.272 361 G C -0.092 174.801 174.900 -0.012 0.000 1.076 361 G CA 0.322 45.416 45.100 -0.011 0.000 0.882 361 G HN 0.533 nan 8.290 nan 0.000 0.497 362 V N -0.622 119.279 119.914 -0.022 0.000 2.788 362 V HA 0.141 4.265 4.120 0.008 0.000 0.307 362 V C 1.404 177.498 176.094 -0.000 0.000 1.069 362 V CA 1.399 63.687 62.300 -0.020 0.000 1.173 362 V CB 1.025 32.824 31.823 -0.040 0.000 0.925 362 V HN 0.611 nan 8.190 nan 0.000 0.492 363 E N 2.212 122.423 120.200 0.018 0.000 2.207 363 E HA 0.182 4.537 4.350 0.008 0.000 0.197 363 E C -0.146 176.474 176.600 0.035 0.000 0.914 363 E CA 0.332 56.750 56.400 0.029 0.000 0.914 363 E CB 0.402 30.130 29.700 0.047 0.000 0.893 363 E HN 0.844 nan 8.360 nan 0.000 0.479 364 N N 0.109 118.857 118.700 0.081 0.000 2.478 364 N HA 0.360 5.104 4.740 0.008 0.000 0.291 364 N C -1.524 174.076 175.510 0.151 0.000 1.090 364 N CA -0.208 52.883 53.050 0.068 0.000 0.911 364 N CB 2.326 40.836 38.487 0.039 0.000 1.546 364 N HN -0.087 nan 8.380 nan 0.000 0.500 365 I N 2.318 122.919 120.570 0.052 0.000 2.437 365 I HA 0.400 4.575 4.170 0.008 0.000 0.279 365 I C -0.386 175.751 176.117 0.033 0.000 1.028 365 I CA -0.474 60.874 61.300 0.080 0.000 1.142 365 I CB 0.828 38.853 38.000 0.042 0.000 1.266 365 I HN 0.291 nan 8.210 nan 0.000 0.461 366 R N 4.735 125.296 120.500 0.101 0.000 2.778 366 R HA 0.660 5.005 4.340 0.008 0.000 0.277 366 R C -0.527 175.819 176.300 0.076 0.000 0.977 366 R CA -1.002 55.114 56.100 0.026 0.000 0.950 366 R CB 2.863 33.110 30.300 -0.088 0.000 1.165 366 R HN 0.467 nan 8.270 nan 0.000 0.474 367 R N 1.052 121.570 120.500 0.030 0.000 2.437 367 R HA 0.472 4.817 4.340 0.008 0.000 0.310 367 R C -0.853 175.473 176.300 0.043 0.000 0.955 367 R CA -0.377 55.738 56.100 0.025 0.000 0.851 367 R CB 1.669 31.965 30.300 -0.007 0.000 1.161 367 R HN 0.786 nan 8.270 nan 0.000 0.446 368 A N 3.589 126.444 122.820 0.058 0.000 2.445 368 A HA 0.105 4.429 4.320 0.008 0.000 0.242 368 A C -0.090 177.547 177.584 0.087 0.000 1.075 368 A CA -0.314 51.775 52.037 0.087 0.000 0.777 368 A CB 0.175 19.240 19.000 0.109 0.000 1.013 368 A HN 0.869 nan 8.150 nan 0.000 0.493 369 E N 2.009 122.249 120.200 0.067 0.000 2.366 369 E HA 0.348 4.703 4.350 0.008 0.000 0.266 369 E C -0.444 176.252 176.600 0.160 0.000 1.051 369 E CA -0.436 55.989 56.400 0.042 0.000 0.884 369 E CB 0.478 30.127 29.700 -0.085 0.000 1.006 369 E HN 0.402 nan 8.360 nan 0.000 0.417 370 S N 2.271 117.998 115.700 0.045 0.000 2.563 370 S HA -0.010 4.465 4.470 0.008 0.000 0.284 370 S C 1.173 175.682 174.600 -0.152 0.000 1.331 370 S CA -0.492 57.687 58.200 -0.034 0.000 1.047 370 S CB 0.307 63.457 63.200 -0.084 0.000 0.859 370 S HN 0.496 nan 8.310 nan 0.000 0.514 371 L N 2.303 123.277 121.223 -0.415 0.000 2.721 371 L HA -0.114 4.231 4.340 0.008 0.000 0.241 371 L C 1.759 178.216 176.870 -0.689 0.000 1.168 371 L CA -0.035 54.369 54.840 -0.726 0.000 0.866 371 L CB -1.187 40.047 42.059 -1.376 0.000 0.996 371 L HN 0.591 nan 8.230 nan 0.000 0.451 372 N N 1.972 120.259 118.700 -0.688 0.000 2.035 372 N HA -0.261 4.484 4.740 0.008 0.000 0.161 372 N C 1.538 176.439 175.510 -1.014 0.000 0.770 372 N CA 2.435 54.772 53.050 -1.189 0.000 0.860 372 N CB -0.624 36.753 38.487 -1.850 0.000 0.952 372 N HN 0.466 nan 8.380 nan 0.000 1.060 373 G N -0.198 108.072 108.800 -0.883 0.000 3.377 373 G HA2 0.044 4.008 3.960 0.008 0.000 0.257 373 G HA3 0.044 4.008 3.960 0.008 0.000 0.257 373 G C 0.175 175.062 174.900 -0.021 0.000 1.038 373 G CA -0.408 44.539 45.100 -0.254 0.000 0.809 373 G HN 0.431 nan 8.290 nan 0.000 0.526 374 N N 1.252 119.931 118.700 -0.035 0.000 2.365 374 N HA 0.049 4.793 4.740 0.008 0.000 0.265 374 N C -1.287 174.283 175.510 0.099 0.000 1.288 374 N CA -0.995 52.092 53.050 0.061 0.000 0.869 374 N CB 1.583 40.123 38.487 0.088 0.000 1.071 374 N HN -0.106 nan 8.380 nan 0.000 0.480 375 P HA -0.168 nan 4.420 nan 0.000 0.216 375 P C 1.301 178.629 177.300 0.047 0.000 1.150 375 P CA 0.587 63.720 63.100 0.055 0.000 0.837 375 P CB 0.172 31.896 31.700 0.040 0.000 0.786 376 L N -1.920 119.337 121.223 0.057 0.000 2.265 376 L HA -0.079 4.266 4.340 0.008 0.000 0.215 376 L C 2.023 178.938 176.870 0.075 0.000 1.117 376 L CA 1.455 56.321 54.840 0.043 0.000 0.782 376 L CB -1.136 40.945 42.059 0.037 0.000 0.914 376 L HN -0.094 nan 8.230 nan 0.000 0.441 377 F N -1.278 118.620 119.950 -0.086 0.000 2.149 377 F HA -0.175 4.357 4.527 0.008 0.000 0.294 377 F C 2.444 178.186 175.800 -0.096 0.000 1.095 377 F CA 1.219 59.153 58.000 -0.109 0.000 1.276 377 F CB 0.031 38.944 39.000 -0.146 0.000 1.023 377 F HN -0.001 nan 8.300 nan 0.000 0.480 378 S N 0.378 116.014 115.700 -0.107 0.000 2.383 378 S HA -0.261 4.213 4.470 0.008 0.000 0.229 378 S C 1.924 176.405 174.600 -0.198 0.000 1.030 378 S CA 1.561 59.641 58.200 -0.199 0.000 1.002 378 S CB -0.387 62.761 63.200 -0.087 0.000 0.829 378 S HN 0.344 nan 8.310 nan 0.000 0.467 379 K N 1.139 121.467 120.400 -0.119 0.000 2.148 379 K HA -0.009 4.315 4.320 0.008 0.000 0.204 379 K C 2.104 178.628 176.600 -0.127 0.000 1.050 379 K CA 1.021 57.249 56.287 -0.099 0.000 0.942 379 K CB -0.257 32.215 32.500 -0.045 0.000 0.724 379 K HN 0.304 nan 8.250 nan 0.000 0.446 380 A N 1.382 124.102 122.820 -0.168 0.000 1.873 380 A HA -0.084 4.241 4.320 0.008 0.000 0.215 380 A C 2.068 179.374 177.584 -0.464 0.000 1.186 380 A CA 1.131 53.046 52.037 -0.204 0.000 0.616 380 A CB -0.576 18.358 19.000 -0.110 0.000 0.823 380 A HN 0.293 nan 8.150 nan 0.000 0.442 381 L N -0.705 120.202 121.223 -0.525 0.000 2.042 381 L HA -0.206 4.139 4.340 0.008 0.000 0.210 381 L C 3.031 179.718 176.870 -0.306 0.000 1.076 381 L CA 1.211 55.791 54.840 -0.434 0.000 0.749 381 L CB -0.649 41.165 42.059 -0.408 0.000 0.893 381 L HN 0.434 nan 8.230 nan 0.000 0.432 382 A N -0.587 122.083 122.820 -0.250 0.000 1.929 382 A HA -0.235 4.089 4.320 0.008 0.000 0.216 382 A C 2.157 179.643 177.584 -0.162 0.000 1.176 382 A CA 1.612 53.529 52.037 -0.202 0.000 0.628 382 A CB -0.563 18.330 19.000 -0.178 0.000 0.816 382 A HN 0.462 nan 8.150 nan 0.000 0.444 383 D N -0.055 120.267 120.400 -0.130 0.000 2.149 383 D HA -0.142 4.502 4.640 0.008 0.000 0.198 383 D C 1.918 178.197 176.300 -0.036 0.000 0.990 383 D CA 1.212 55.219 54.000 0.012 0.000 0.839 383 D CB 0.001 40.892 40.800 0.152 0.000 0.948 383 D HN 0.450 nan 8.370 nan 0.000 0.460 384 L N 0.236 121.277 121.223 -0.304 0.000 2.005 384 L HA -0.164 4.181 4.340 0.008 0.000 0.207 384 L C 2.782 179.432 176.870 -0.368 0.000 1.072 384 L CA 0.609 55.196 54.840 -0.422 0.000 0.744 384 L CB -0.257 41.314 42.059 -0.813 0.000 0.895 384 L HN -0.048 nan 8.230 nan 0.000 0.433 385 V N -0.850 118.796 119.914 -0.447 0.000 2.407 385 V HA -0.335 3.790 4.120 0.008 0.000 0.248 385 V C 2.418 178.481 176.094 -0.051 0.000 1.055 385 V CA 2.012 64.123 62.300 -0.314 0.000 1.049 385 V CB -0.774 30.876 31.823 -0.289 0.000 0.662 385 V HN 0.503 nan 8.190 nan 0.000 0.455 386 H N 0.881 119.864 119.070 -0.145 0.000 2.270 386 H HA -0.136 4.425 4.556 0.008 0.000 0.299 386 H C 2.503 177.804 175.328 -0.044 0.000 1.077 386 H CA 2.130 58.130 56.048 -0.080 0.000 1.294 386 H CB -0.428 29.289 29.762 -0.075 0.000 1.371 386 H HN 0.347 nan 8.280 nan 0.000 0.491 387 S N -0.766 114.896 115.700 -0.064 0.000 2.370 387 S HA -0.251 4.224 4.470 0.008 0.000 0.226 387 S C 2.008 176.561 174.600 -0.079 0.000 1.033 387 S CA 1.547 59.683 58.200 -0.107 0.000 1.011 387 S CB -0.581 62.616 63.200 -0.004 0.000 0.852 387 S HN 0.694 nan 8.310 nan 0.000 0.457 388 H N 1.385 120.375 119.070 -0.134 0.000 2.352 388 H HA 0.006 4.567 4.556 0.008 0.000 0.299 388 H C 1.814 177.088 175.328 -0.090 0.000 1.097 388 H CA 1.800 57.778 56.048 -0.118 0.000 1.311 388 H CB -0.395 29.262 29.762 -0.175 0.000 1.377 388 H HN 0.370 nan 8.280 nan 0.000 0.504 389 I N 0.235 120.712 120.570 -0.156 0.000 2.252 389 I HA -0.261 3.913 4.170 0.008 0.000 0.245 389 I C 2.323 178.329 176.117 -0.185 0.000 1.102 389 I CA 1.394 62.592 61.300 -0.171 0.000 1.385 389 I CB -0.333 37.657 38.000 -0.017 0.000 1.064 389 I HN 0.454 nan 8.210 nan 0.000 0.414 390 Q N 0.291 119.971 119.800 -0.200 0.000 2.167 390 Q HA -0.151 4.194 4.340 0.008 0.000 0.202 390 Q C 2.348 178.259 176.000 -0.149 0.000 0.970 390 Q CA 1.856 57.549 55.803 -0.183 0.000 0.855 390 Q CB -0.247 28.341 28.738 -0.249 0.000 0.911 390 Q HN 0.591 nan 8.270 nan 0.000 0.438 391 S N 0.367 115.972 115.700 -0.158 0.000 2.453 391 S HA -0.122 4.352 4.470 0.008 0.000 0.231 391 S C 0.614 175.135 174.600 -0.131 0.000 1.005 391 S CA 0.874 59.001 58.200 -0.122 0.000 0.949 391 S CB -0.153 62.989 63.200 -0.097 0.000 0.774 391 S HN 0.475 nan 8.310 nan 0.000 0.510 392 N N 0.887 119.474 118.700 -0.189 0.000 2.828 392 N HA -0.159 4.586 4.740 0.008 0.000 0.248 392 N C -0.847 174.577 175.510 -0.144 0.000 1.044 392 N CA 1.185 54.137 53.050 -0.163 0.000 0.851 392 N CB -1.508 36.923 38.487 -0.095 0.000 1.136 392 N HN 0.726 nan 8.380 nan 0.000 0.572 393 E N 0.112 120.210 120.200 -0.170 0.000 2.404 393 E HA 0.108 4.463 4.350 0.008 0.000 0.261 393 E C 0.996 177.598 176.600 0.002 0.000 1.074 393 E CA 0.017 56.384 56.400 -0.055 0.000 0.917 393 E CB 0.649 30.356 29.700 0.012 0.000 0.965 393 E HN 0.258 nan 8.360 nan 0.000 0.433 394 L N 0.841 122.124 121.223 0.100 0.000 2.515 394 L HA 0.180 4.525 4.340 0.008 0.000 0.223 394 L C 0.551 177.571 176.870 0.250 0.000 1.079 394 L CA 0.043 55.000 54.840 0.195 0.000 0.857 394 L CB 0.253 42.410 42.059 0.163 0.000 1.050 394 L HN 0.707 nan 8.230 nan 0.000 0.476 395 C N -4.018 115.385 119.300 0.171 0.000 3.216 395 C HA 0.477 4.941 4.460 0.008 0.000 0.346 395 C C 0.245 175.282 174.990 0.078 0.000 1.384 395 C CA -1.122 57.955 59.018 0.098 0.000 1.208 395 C CB 0.801 28.569 27.740 0.046 0.000 1.483 395 C HN 0.223 nan 8.230 nan 0.000 0.453 396 S N 0.725 116.452 115.700 0.045 0.000 2.608 396 S HA 0.348 4.823 4.470 0.008 0.000 0.261 396 S C 0.902 175.509 174.600 0.013 0.000 1.314 396 S CA 0.599 58.822 58.200 0.038 0.000 0.992 396 S CB 1.031 64.249 63.200 0.031 0.000 0.935 396 S HN 1.186 nan 8.310 nan 0.000 0.564 397 K N 0.477 120.884 120.400 0.012 0.000 2.097 397 K HA -0.058 4.267 4.320 0.008 0.000 0.206 397 K C 2.187 178.773 176.600 -0.024 0.000 1.049 397 K CA 1.544 57.832 56.287 0.001 0.000 0.933 397 K CB -0.498 32.006 32.500 0.006 0.000 0.717 397 K HN 0.606 nan 8.250 nan 0.000 0.442 398 Q N 0.084 119.857 119.800 -0.045 0.000 2.181 398 Q HA -0.149 4.195 4.340 0.008 0.000 0.205 398 Q C 1.961 177.869 176.000 -0.153 0.000 0.980 398 Q CA 1.086 56.834 55.803 -0.093 0.000 0.862 398 Q CB -0.333 28.337 28.738 -0.114 0.000 0.905 398 Q HN 0.297 nan 8.270 nan 0.000 0.429 399 L N 0.979 122.109 121.223 -0.154 0.000 2.201 399 L HA -0.103 4.241 4.340 0.008 0.000 0.212 399 L C 2.175 179.008 176.870 -0.061 0.000 1.105 399 L CA 1.888 56.631 54.840 -0.161 0.000 0.775 399 L CB -0.630 41.364 42.059 -0.108 0.000 0.913 399 L HN 0.296 nan 8.230 nan 0.000 0.440 400 T N -2.957 111.579 114.554 -0.031 0.000 3.072 400 T HA -0.037 4.317 4.350 0.008 0.000 0.266 400 T C 0.565 175.258 174.700 -0.012 0.000 1.127 400 T CA 0.220 62.318 62.100 -0.004 0.000 1.107 400 T CB -0.358 68.513 68.868 0.005 0.000 0.910 400 T HN 0.092 nan 8.240 nan 0.000 0.513 401 L N 1.541 122.745 121.223 -0.031 0.000 2.325 401 L HA 0.648 4.993 4.340 0.008 0.000 0.281 401 L C -0.453 176.401 176.870 -0.026 0.000 1.004 401 L CA -0.535 54.291 54.840 -0.024 0.000 0.823 401 L CB 1.984 44.029 42.059 -0.025 0.000 1.236 401 L HN -0.007 nan 8.230 nan 0.000 0.415 402 S N 2.559 118.255 115.700 -0.008 0.000 2.652 402 S HA 0.382 4.857 4.470 0.008 0.000 0.270 402 S C -0.284 174.320 174.600 0.008 0.000 1.243 402 S CA -0.603 57.601 58.200 0.006 0.000 0.999 402 S CB 0.765 63.971 63.200 0.011 0.000 0.973 402 S HN 0.812 nan 8.310 nan 0.000 0.544 403 C N 4.071 123.383 119.300 0.021 0.000 2.563 403 C HA 0.082 4.546 4.460 0.008 0.000 0.411 403 C C -0.368 174.625 174.990 0.005 0.000 1.386 403 C CA -0.943 58.085 59.018 0.016 0.000 1.703 403 C CB -0.478 27.273 27.740 0.018 0.000 2.596 403 C HN 0.686 nan 8.230 nan 0.000 0.605 404 P HA -0.096 nan 4.420 nan 0.000 0.221 404 P C 0.405 177.702 177.300 -0.005 0.000 1.145 404 P CA 1.516 64.615 63.100 -0.002 0.000 0.795 404 P CB 0.132 31.830 31.700 -0.003 0.000 0.775 405 L N -0.692 120.526 121.223 -0.007 0.000 3.141 405 L HA 0.248 4.592 4.340 0.008 0.000 0.267 405 L C 0.792 177.655 176.870 -0.012 0.000 1.281 405 L CA -0.754 54.079 54.840 -0.012 0.000 1.037 405 L CB 0.160 42.208 42.059 -0.018 0.000 1.407 405 L HN -0.072 nan 8.230 nan 0.000 0.566 406 C N 1.342 120.638 119.300 -0.005 0.000 2.648 406 C HA 0.247 4.711 4.460 0.008 0.000 0.419 406 C C 1.635 176.622 174.990 -0.005 0.000 1.352 406 C CA -0.091 58.925 59.018 -0.003 0.000 1.816 406 C CB 0.283 28.027 27.740 0.006 0.000 2.598 406 C HN 0.461 nan 8.230 nan 0.000 0.598 407 V N 3.441 123.350 119.914 -0.007 0.000 3.078 407 V HA 0.377 4.501 4.120 0.008 0.000 0.344 407 V C 0.129 176.221 176.094 -0.002 0.000 1.409 407 V CA -0.034 62.262 62.300 -0.006 0.000 1.146 407 V CB -0.774 31.043 31.823 -0.011 0.000 1.126 407 V HN 0.846 nan 8.190 nan 0.000 0.513 408 N N 2.964 121.665 118.700 0.002 0.000 2.564 408 N HA 0.445 5.190 4.740 0.008 0.000 0.248 408 N C -1.279 174.237 175.510 0.009 0.000 0.986 408 N CA -1.908 51.147 53.050 0.008 0.000 0.921 408 N CB 2.383 40.876 38.487 0.010 0.000 1.136 408 N HN 0.158 nan 8.380 nan 0.000 0.509 409 P HA -0.137 nan 4.420 nan 0.000 0.218 409 P C 1.238 178.536 177.300 -0.004 0.000 1.146 409 P CA 0.730 63.834 63.100 0.007 0.000 0.813 409 P CB 0.631 32.341 31.700 0.016 0.000 0.778 410 V N 0.120 120.044 119.914 0.017 0.000 2.427 410 V HA -0.232 3.892 4.120 0.008 0.000 0.248 410 V C 2.952 179.010 176.094 -0.061 0.000 1.051 410 V CA 1.735 64.040 62.300 0.008 0.000 1.048 410 V CB -1.576 30.309 31.823 0.102 0.000 0.666 410 V HN 0.184 nan 8.190 nan 0.000 0.456 411 C N -0.032 119.263 119.300 -0.008 0.000 2.349 411 C HA -0.291 4.173 4.460 0.008 0.000 0.274 411 C C 2.978 177.956 174.990 -0.019 0.000 1.178 411 C CA 2.094 61.119 59.018 0.011 0.000 1.769 411 C CB -1.136 26.621 27.740 0.029 0.000 2.047 411 C HN 0.617 nan 8.230 nan 0.000 0.448 412 R N 0.543 121.021 120.500 -0.037 0.000 2.120 412 R HA -0.120 4.225 4.340 0.008 0.000 0.234 412 R C 2.041 178.278 176.300 -0.105 0.000 1.123 412 R CA 1.471 57.544 56.100 -0.044 0.000 0.975 412 R CB -0.222 30.059 30.300 -0.032 0.000 0.866 412 R HN 0.517 nan 8.270 nan 0.000 0.446 413 E N -0.151 119.911 120.200 -0.231 0.000 2.107 413 E HA -0.100 4.254 4.350 0.008 0.000 0.191 413 E C 1.919 178.191 176.600 -0.546 0.000 0.982 413 E CA 1.650 57.761 56.400 -0.482 0.000 0.809 413 E CB -0.291 28.881 29.700 -0.880 0.000 0.756 413 E HN 0.363 nan 8.360 nan 0.000 0.459 414 T N 1.499 115.814 114.554 -0.399 0.000 2.746 414 T HA -0.136 4.218 4.350 0.008 0.000 0.267 414 T C 1.879 176.709 174.700 0.216 0.000 1.039 414 T CA 1.416 63.476 62.100 -0.068 0.000 1.142 414 T CB -0.004 68.917 68.868 0.088 0.000 0.866 414 T HN 0.139 nan 8.240 nan 0.000 0.444 415 K N 1.011 121.489 120.400 0.131 0.000 2.009 415 K HA -0.117 4.207 4.320 0.008 0.000 0.210 415 K C 2.538 179.240 176.600 0.170 0.000 1.049 415 K CA 1.633 58.024 56.287 0.173 0.000 0.929 415 K CB -0.242 32.305 32.500 0.077 0.000 0.714 415 K HN 0.181 nan 8.250 nan 0.000 0.440 416 S N 0.648 116.393 115.700 0.074 0.000 2.383 416 S HA -0.160 4.315 4.470 0.008 0.000 0.229 416 S C 1.510 176.148 174.600 0.064 0.000 1.030 416 S CA 1.307 59.537 58.200 0.050 0.000 1.002 416 S CB -0.466 62.737 63.200 0.006 0.000 0.829 416 S HN 0.388 nan 8.310 nan 0.000 0.467 417 F N 1.584 121.484 119.950 -0.083 0.000 2.091 417 F HA -0.160 4.372 4.527 0.008 0.000 0.299 417 F C 1.683 177.345 175.800 -0.230 0.000 1.103 417 F CA 1.432 59.327 58.000 -0.175 0.000 1.228 417 F CB -0.478 38.373 39.000 -0.248 0.000 0.984 417 F HN 0.161 nan 8.300 nan 0.000 0.477 418 F N 0.142 120.138 119.950 0.077 0.000 2.187 418 F HA -0.101 4.430 4.527 0.007 0.000 0.295 418 F C 2.780 178.571 175.800 -0.015 0.000 1.091 418 F CA 1.610 59.618 58.000 0.014 0.000 1.308 418 F CB -1.222 37.870 39.000 0.154 0.000 1.030 418 F HN 0.034 nan 8.300 nan 0.000 0.487 419 T N -3.655 110.999 114.554 0.167 0.000 2.962 419 T HA -0.091 4.263 4.350 0.008 0.000 0.270 419 T C 1.689 176.400 174.700 0.019 0.000 1.088 419 T CA 1.377 63.531 62.100 0.090 0.000 1.127 419 T CB -0.507 68.404 68.868 0.073 0.000 0.883 419 T HN 0.089 nan 8.240 nan 0.000 0.493 420 S N 0.960 116.639 115.700 -0.034 0.000 2.575 420 S HA 0.172 4.646 4.470 0.008 0.000 0.215 420 S C 0.677 175.211 174.600 -0.111 0.000 0.966 420 S CA -0.334 57.826 58.200 -0.067 0.000 0.911 420 S CB -0.114 63.043 63.200 -0.072 0.000 0.780 420 S HN 0.493 nan 8.310 nan 0.000 0.514 421 Q N 2.006 121.724 119.800 -0.137 0.000 2.361 421 Q HA 0.070 4.415 4.340 0.008 0.000 0.276 421 Q C 0.268 176.226 176.000 -0.071 0.000 1.022 421 Q CA 0.290 56.006 55.803 -0.145 0.000 0.898 421 Q CB 0.283 28.956 28.738 -0.108 0.000 1.246 421 Q HN 0.464 nan 8.270 nan 0.000 0.410 422 Q N 1.702 121.460 119.800 -0.070 0.000 2.330 422 Q HA 0.159 4.503 4.340 0.008 0.000 0.279 422 Q C -0.735 175.247 176.000 -0.031 0.000 1.024 422 Q CA -0.192 55.584 55.803 -0.045 0.000 0.900 422 Q CB 0.321 29.033 28.738 -0.044 0.000 1.221 422 Q HN 0.434 nan 8.270 nan 0.000 0.396 423 L N 0.000 121.207 121.223 -0.026 0.000 2.949 423 L HA 0.000 4.345 4.340 0.008 0.000 0.249 423 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 423 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502