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 3l74_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAPNIRKSHP LLKMINNSLI DLPAPSNISA WWNFGSLLAV CLMTQILTGL DATA SEQUENCE LLAMHYTADT SLAFSSVAHT CRNVQYGWLI RNLHANGASF FFICIFLHIG DATA SEQUENCE RGLYYGSYLY KETWNTGVIL LLTLMATAFV GYVLPWGQMS FWGATVITNL DATA SEQUENCE FSAIPYIGHT LVEWAWGGFS VDNPTLTRFF ALHFLLPFAI AGITIIHLTF DATA SEQUENCE LHESGSNNPL GISSDSDKIP FHPYYSFKDI LGLTLMLTPF LTLALFSPNL DATA SEQUENCE LGDPENFTPA NPLVTPPHIK PEWYFLFAYA ILRSIPNKLG GVLALAASVL DATA SEQUENCE ILFLIPFLHK SKQRTMTFRP LSQTLFWLLV ANLLILTWIG SQPVEHPFII DATA SEQUENCE IGQMASLSYF TILLILFPTI GTLENKMLNY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 A N 2.458 125.286 122.820 0.014 0.000 2.371 2 A HA 0.649 4.969 4.320 -0.000 0.000 0.257 2 A C -0.756 176.838 177.584 0.017 0.000 1.089 2 A CA -0.471 51.575 52.037 0.016 0.000 0.794 2 A CB -0.160 18.852 19.000 0.019 0.000 1.029 2 A HN 0.679 nan 8.150 nan 0.000 0.488 3 P HA -0.066 nan 4.420 nan 0.000 0.220 3 P C -0.243 177.066 177.300 0.016 0.000 1.148 3 P CA 0.953 64.062 63.100 0.014 0.000 0.803 3 P CB -0.083 31.625 31.700 0.012 0.000 0.782 4 N N -0.257 118.454 118.700 0.019 0.000 2.354 4 N HA 0.089 4.829 4.740 -0.000 0.000 0.287 4 N C 0.773 176.299 175.510 0.026 0.000 1.016 4 N CA -0.725 52.336 53.050 0.019 0.000 0.871 4 N CB 1.634 40.132 38.487 0.018 0.000 1.299 4 N HN -0.308 nan 8.380 nan 0.000 0.482 5 I N 1.796 122.381 120.570 0.025 0.000 2.236 5 I HA -0.261 3.909 4.170 -0.000 0.000 0.249 5 I C 2.389 178.535 176.117 0.048 0.000 1.102 5 I CA 1.221 62.545 61.300 0.039 0.000 1.365 5 I CB -0.579 37.426 38.000 0.009 0.000 1.051 5 I HN 0.719 nan 8.210 nan 0.000 0.420 6 R N 0.644 121.159 120.500 0.026 0.000 2.226 6 R HA -0.212 4.128 4.340 -0.000 0.000 0.246 6 R C 1.940 178.265 176.300 0.043 0.000 1.161 6 R CA 1.508 57.624 56.100 0.027 0.000 0.997 6 R CB 0.120 30.432 30.300 0.020 0.000 0.870 6 R HN 0.415 nan 8.270 nan 0.000 0.465 7 K N -1.684 118.742 120.400 0.043 0.000 2.350 7 K HA 0.060 4.380 4.320 -0.000 0.000 0.196 7 K C 2.005 178.630 176.600 0.042 0.000 1.084 7 K CA 0.773 57.083 56.287 0.039 0.000 0.967 7 K CB 0.611 33.128 32.500 0.029 0.000 0.950 7 K HN 0.127 nan 8.250 nan 0.000 0.512 8 S N 0.206 115.937 115.700 0.052 0.000 2.371 8 S HA -0.084 4.386 4.470 -0.000 0.000 0.221 8 S C 0.894 175.525 174.600 0.052 0.000 1.036 8 S CA 0.226 58.452 58.200 0.043 0.000 0.965 8 S CB -0.650 62.573 63.200 0.040 0.000 0.845 8 S HN 0.308 nan 8.310 nan 0.000 0.475 9 H N 5.629 124.698 119.070 -0.001 0.000 3.094 9 H HA 0.115 4.671 4.556 -0.000 0.000 0.320 9 H C -1.464 173.862 175.328 -0.003 0.000 1.000 9 H CA -0.596 55.451 56.048 -0.003 0.000 1.413 9 H CB 0.790 30.549 29.762 -0.004 0.000 1.405 9 H HN 0.095 nan 8.280 nan 0.000 0.586 10 P HA -0.152 nan 4.420 nan 0.000 0.225 10 P C 0.962 178.192 177.300 -0.117 0.000 1.148 10 P CA 1.154 64.118 63.100 -0.225 0.000 0.779 10 P CB 0.513 32.069 31.700 -0.241 0.000 0.780 11 L N -1.494 119.705 121.223 -0.040 0.000 2.349 11 L HA 0.090 4.430 4.340 -0.000 0.000 0.200 11 L C 2.752 179.732 176.870 0.182 0.000 1.064 11 L CA 0.395 55.319 54.840 0.140 0.000 0.821 11 L CB -0.627 41.570 42.059 0.230 0.000 1.027 11 L HN -0.164 nan 8.230 nan 0.000 0.476 12 L N 0.393 121.807 121.223 0.318 0.000 2.046 12 L HA -0.241 4.098 4.340 -0.000 0.000 0.208 12 L C 2.636 179.557 176.870 0.084 0.000 1.077 12 L CA 1.311 56.228 54.840 0.129 0.000 0.747 12 L CB -0.606 41.500 42.059 0.077 0.000 0.896 12 L HN 0.304 nan 8.230 nan 0.000 0.432 13 K N 0.664 121.120 120.400 0.094 0.000 2.107 13 K HA -0.261 4.059 4.320 -0.000 0.000 0.211 13 K C 2.093 178.711 176.600 0.030 0.000 1.049 13 K CA 1.908 58.223 56.287 0.048 0.000 0.927 13 K CB -0.125 32.392 32.500 0.028 0.000 0.714 13 K HN 0.266 nan 8.250 nan 0.000 0.452 14 M N 0.259 119.878 119.600 0.031 0.000 2.132 14 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 14 M C 2.189 178.498 176.300 0.014 0.000 1.065 14 M CA 1.375 56.687 55.300 0.021 0.000 1.122 14 M CB -0.183 32.429 32.600 0.019 0.000 1.365 14 M HN 0.163 nan 8.290 nan 0.000 0.411 15 I N 0.134 120.714 120.570 0.016 0.000 2.315 15 I HA -0.266 3.903 4.170 -0.000 0.000 0.248 15 I C 2.164 178.275 176.117 -0.011 0.000 1.117 15 I CA 1.130 62.428 61.300 -0.004 0.000 1.404 15 I CB -0.586 37.412 38.000 -0.004 0.000 1.071 15 I HN 0.361 nan 8.210 nan 0.000 0.419 16 N N 1.458 120.161 118.700 0.006 0.000 2.142 16 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 16 N C 1.461 176.972 175.510 0.002 0.000 1.023 16 N CA 1.428 54.486 53.050 0.013 0.000 0.852 16 N CB -0.091 38.411 38.487 0.024 0.000 0.998 16 N HN 0.170 nan 8.380 nan 0.000 0.424 17 N N -0.861 117.834 118.700 -0.008 0.000 2.521 17 N HA -0.018 4.722 4.740 -0.000 0.000 0.188 17 N C 0.593 176.045 175.510 -0.097 0.000 1.146 17 N CA 0.880 53.911 53.050 -0.033 0.000 0.893 17 N CB 0.141 38.619 38.487 -0.015 0.000 0.975 17 N HN 0.461 nan 8.380 nan 0.000 0.451 18 S N -1.679 113.965 115.700 -0.093 0.000 2.679 18 S HA 0.300 4.770 4.470 -0.000 0.000 0.258 18 S C 0.918 175.354 174.600 -0.272 0.000 1.068 18 S CA -0.366 57.740 58.200 -0.156 0.000 1.115 18 S CB 0.416 63.646 63.200 0.050 0.000 1.078 18 S HN 0.095 nan 8.310 nan 0.000 0.603 19 L N 0.323 121.423 121.223 -0.204 0.000 3.520 19 L HA 0.553 4.893 4.340 -0.000 0.000 0.323 19 L C 0.545 177.473 176.870 0.097 0.000 1.246 19 L CA 0.203 54.864 54.840 -0.300 0.000 1.085 19 L CB 0.519 42.448 42.059 -0.218 0.000 1.477 19 L HN 0.233 nan 8.230 nan 0.000 0.624 20 I N -1.299 119.346 120.570 0.126 0.000 3.814 20 I HA 0.114 4.284 4.170 -0.000 0.000 0.264 20 I C 0.634 176.887 176.117 0.226 0.000 1.145 20 I CA 0.216 61.650 61.300 0.223 0.000 1.375 20 I CB 0.630 38.692 38.000 0.103 0.000 1.638 20 I HN -0.059 nan 8.210 nan 0.000 0.432 21 D N 1.447 121.925 120.400 0.130 0.000 2.349 21 D HA 0.145 4.785 4.640 -0.000 0.000 0.214 21 D C 0.423 176.778 176.300 0.093 0.000 1.063 21 D CA -0.040 54.027 54.000 0.111 0.000 0.847 21 D CB 0.269 41.110 40.800 0.068 0.000 0.933 21 D HN -0.042 nan 8.370 nan 0.000 0.513 22 L N 1.993 123.262 121.223 0.078 0.000 2.628 22 L HA 0.162 4.502 4.340 -0.000 0.000 0.274 22 L C -2.478 174.446 176.870 0.090 0.000 1.209 22 L CA -1.001 53.845 54.840 0.010 0.000 0.930 22 L CB 0.133 42.136 42.059 -0.095 0.000 1.183 22 L HN -0.209 nan 8.230 nan 0.000 0.492 23 P HA 0.346 nan 4.420 nan 0.000 0.276 23 P C -1.282 176.064 177.300 0.076 0.000 1.243 23 P CA -0.075 63.066 63.100 0.069 0.000 0.768 23 P CB 1.106 32.825 31.700 0.032 0.000 0.856 24 A N 5.390 128.287 122.820 0.128 0.000 2.401 24 A HA 0.742 5.062 4.320 -0.000 0.000 0.310 24 A C -2.758 174.861 177.584 0.058 0.000 1.075 24 A CA -2.250 49.841 52.037 0.090 0.000 0.746 24 A CB 0.766 19.859 19.000 0.155 0.000 1.277 24 A HN 0.281 nan 8.150 nan 0.000 0.425 25 P HA 0.073 nan 4.420 nan 0.000 0.268 25 P C 0.971 178.267 177.300 -0.008 0.000 1.204 25 P CA 0.336 63.391 63.100 -0.074 0.000 0.768 25 P CB 0.961 32.547 31.700 -0.189 0.000 0.842 26 S N 1.943 117.628 115.700 -0.025 0.000 2.423 26 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 26 S C 1.160 175.734 174.600 -0.044 0.000 1.014 26 S CA 1.028 59.200 58.200 -0.046 0.000 0.965 26 S CB -0.817 62.314 63.200 -0.115 0.000 0.785 26 S HN 0.573 nan 8.310 nan 0.000 0.495 27 N N 2.165 120.810 118.700 -0.092 0.000 2.251 27 N HA 0.117 4.856 4.740 -0.000 0.000 0.217 27 N C 0.330 175.701 175.510 -0.231 0.000 1.124 27 N CA -0.469 52.507 53.050 -0.123 0.000 0.843 27 N CB -0.646 37.773 38.487 -0.114 0.000 1.024 27 N HN 0.743 nan 8.380 nan 0.000 0.501 28 I N -0.431 119.947 120.570 -0.320 0.000 2.588 28 I HA 0.218 4.388 4.170 -0.000 0.000 0.283 28 I C 0.646 176.637 176.117 -0.210 0.000 1.119 28 I CA -0.773 60.131 61.300 -0.659 0.000 1.419 28 I CB 0.745 38.124 38.000 -1.035 0.000 1.394 28 I HN 0.035 nan 8.210 nan 0.000 0.562 29 S N 4.474 120.122 115.700 -0.087 0.000 2.623 29 S HA 0.577 5.047 4.470 -0.000 0.000 0.278 29 S C 1.347 176.069 174.600 0.203 0.000 1.148 29 S CA -0.260 58.017 58.200 0.130 0.000 1.028 29 S CB 1.071 64.393 63.200 0.204 0.000 1.145 29 S HN 0.880 nan 8.310 nan 0.000 0.523 30 A N -0.611 122.219 122.820 0.017 0.000 2.070 30 A HA 0.008 4.328 4.320 -0.000 0.000 0.220 30 A C 1.650 179.192 177.584 -0.069 0.000 1.159 30 A CA 0.934 52.893 52.037 -0.129 0.000 0.656 30 A CB -1.255 17.552 19.000 -0.322 0.000 0.800 30 A HN 0.869 nan 8.150 nan 0.000 0.453 31 W N -1.658 119.869 121.300 0.377 0.000 2.721 31 W HA -0.039 4.621 4.660 -0.000 0.000 0.245 31 W C 1.487 178.162 176.519 0.260 0.000 1.276 31 W CA -0.370 57.210 57.345 0.392 0.000 1.342 31 W CB -0.058 29.548 29.460 0.242 0.000 1.135 31 W HN 0.452 nan 8.180 nan 0.000 0.654 32 W N -0.041 121.396 121.300 0.228 0.000 3.239 32 W HA 0.094 4.754 4.660 -0.000 0.000 0.368 32 W C 0.715 177.285 176.519 0.085 0.000 1.154 32 W CA -0.037 57.403 57.345 0.158 0.000 1.860 32 W CB -0.377 29.100 29.460 0.028 0.000 1.094 32 W HN -0.056 nan 8.180 nan 0.000 0.643 33 N N -0.251 118.507 118.700 0.098 0.000 2.405 33 N HA -0.023 4.717 4.740 -0.000 0.000 0.175 33 N C 1.203 176.558 175.510 -0.258 0.000 1.051 33 N CA 0.742 53.711 53.050 -0.135 0.000 0.899 33 N CB -0.414 37.852 38.487 -0.367 0.000 1.000 33 N HN -0.101 nan 8.380 nan 0.000 0.451 34 F N 0.221 120.262 119.950 0.152 0.000 2.451 34 F HA 0.128 4.655 4.527 -0.000 0.000 0.299 34 F C 2.310 178.071 175.800 -0.065 0.000 1.101 34 F CA 0.588 58.627 58.000 0.065 0.000 1.436 34 F CB -0.770 38.314 39.000 0.140 0.000 1.074 34 F HN 0.046 nan 8.300 nan 0.000 0.553 35 G N 0.021 108.901 108.800 0.133 0.000 2.433 35 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 35 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 35 G C 1.841 176.737 174.900 -0.008 0.000 1.186 35 G CA 1.141 46.243 45.100 0.004 0.000 0.779 35 G HN 0.426 nan 8.290 nan 0.000 0.543 36 S N 0.729 116.462 115.700 0.055 0.000 2.382 36 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 36 S C 2.366 176.960 174.600 -0.010 0.000 1.027 36 S CA 1.115 59.341 58.200 0.043 0.000 0.991 36 S CB -0.421 62.844 63.200 0.109 0.000 0.823 36 S HN 0.280 nan 8.310 nan 0.000 0.469 37 L N 0.622 121.832 121.223 -0.022 0.000 2.093 37 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 37 L C 2.647 179.467 176.870 -0.084 0.000 1.085 37 L CA 1.034 55.879 54.840 0.007 0.000 0.755 37 L CB -0.688 41.393 42.059 0.038 0.000 0.904 37 L HN 0.305 nan 8.230 nan 0.000 0.435 38 L N -0.215 120.905 121.223 -0.172 0.000 2.046 38 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 38 L C 2.896 179.545 176.870 -0.369 0.000 1.077 38 L CA 1.223 55.842 54.840 -0.368 0.000 0.747 38 L CB -0.649 41.215 42.059 -0.324 0.000 0.896 38 L HN 0.245 nan 8.230 nan 0.000 0.432 39 A N -0.614 122.092 122.820 -0.191 0.000 1.902 39 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 39 A C 2.301 179.792 177.584 -0.154 0.000 1.181 39 A CA 1.728 53.683 52.037 -0.136 0.000 0.623 39 A CB -0.763 18.201 19.000 -0.061 0.000 0.818 39 A HN 0.208 nan 8.150 nan 0.000 0.443 40 V N -1.070 118.762 119.914 -0.136 0.000 2.515 40 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 40 V C 2.588 178.562 176.094 -0.200 0.000 1.058 40 V CA 1.801 64.027 62.300 -0.123 0.000 1.064 40 V CB -0.889 30.893 31.823 -0.068 0.000 0.675 40 V HN 0.722 nan 8.190 nan 0.000 0.461 41 C N -0.616 118.486 119.300 -0.331 0.000 2.429 41 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 41 C C 2.625 177.393 174.990 -0.370 0.000 1.262 41 C CA 0.986 59.725 59.018 -0.466 0.000 1.733 41 C CB -0.969 26.191 27.740 -0.966 0.000 2.010 41 C HN 0.581 nan 8.230 nan 0.000 0.483 42 L N 0.583 121.568 121.223 -0.396 0.000 2.012 42 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 42 L C 2.370 179.183 176.870 -0.094 0.000 1.073 42 L CA 2.065 56.851 54.840 -0.089 0.000 0.748 42 L CB -0.680 41.348 42.059 -0.052 0.000 0.891 42 L HN 0.319 nan 8.230 nan 0.000 0.431 43 M N -1.931 117.602 119.600 -0.111 0.000 2.175 43 M HA -0.161 4.319 4.480 -0.000 0.000 0.264 43 M C 2.008 178.267 176.300 -0.069 0.000 1.063 43 M CA 1.879 57.129 55.300 -0.085 0.000 1.119 43 M CB -0.499 32.062 32.600 -0.065 0.000 1.377 43 M HN 0.232 nan 8.290 nan 0.000 0.415 44 T N -0.084 114.424 114.554 -0.077 0.000 2.708 44 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 44 T C 1.914 176.618 174.700 0.008 0.000 1.037 44 T CA 1.030 63.105 62.100 -0.043 0.000 1.146 44 T CB -0.120 68.704 68.868 -0.073 0.000 0.865 44 T HN 0.315 nan 8.240 nan 0.000 0.435 45 Q N 0.513 120.316 119.800 0.006 0.000 2.050 45 Q HA 0.009 4.349 4.340 -0.000 0.000 0.202 45 Q C 2.445 178.503 176.000 0.096 0.000 0.980 45 Q CA 1.258 57.112 55.803 0.085 0.000 0.840 45 Q CB -0.627 28.151 28.738 0.067 0.000 0.898 45 Q HN 0.540 nan 8.270 nan 0.000 0.424 46 I N 0.350 120.888 120.570 -0.054 0.000 2.208 46 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 46 I C 2.286 178.350 176.117 -0.089 0.000 1.097 46 I CA 0.707 61.908 61.300 -0.165 0.000 1.363 46 I CB -0.269 37.564 38.000 -0.278 0.000 1.051 46 I HN 0.159 nan 8.210 nan 0.000 0.413 47 L N 0.556 121.756 121.223 -0.038 0.000 2.017 47 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 47 L C 2.736 179.597 176.870 -0.015 0.000 1.073 47 L CA 2.574 57.404 54.840 -0.018 0.000 0.745 47 L CB -0.995 41.057 42.059 -0.012 0.000 0.894 47 L HN 0.433 nan 8.230 nan 0.000 0.432 48 T N -3.835 110.733 114.554 0.024 0.000 2.904 48 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 48 T C 1.955 176.573 174.700 -0.136 0.000 1.059 48 T CA 0.750 62.862 62.100 0.019 0.000 1.137 48 T CB -1.337 67.626 68.868 0.159 0.000 0.879 48 T HN 0.383 nan 8.240 nan 0.000 0.467 49 G N 1.752 110.431 108.800 -0.202 0.000 2.421 49 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.216 49 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.216 49 G C 1.518 176.259 174.900 -0.265 0.000 1.171 49 G CA 0.704 45.534 45.100 -0.451 0.000 0.775 49 G HN 0.502 nan 8.290 nan 0.000 0.543 50 L N -0.022 121.088 121.223 -0.189 0.000 2.012 50 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 50 L C 2.955 179.822 176.870 -0.004 0.000 1.073 50 L CA 0.738 55.517 54.840 -0.102 0.000 0.748 50 L CB -0.461 41.585 42.059 -0.021 0.000 0.891 50 L HN 0.182 nan 8.230 nan 0.000 0.431 51 L N -0.619 120.601 121.223 -0.005 0.000 2.043 51 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 51 L C 2.505 179.444 176.870 0.114 0.000 1.075 51 L CA 1.339 56.212 54.840 0.055 0.000 0.752 51 L CB -0.464 41.614 42.059 0.030 0.000 0.891 51 L HN 0.306 nan 8.230 nan 0.000 0.432 52 L N -0.752 120.482 121.223 0.018 0.000 2.072 52 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 52 L C 2.866 179.827 176.870 0.152 0.000 1.079 52 L CA 0.946 55.817 54.840 0.052 0.000 0.752 52 L CB -0.745 41.244 42.059 -0.118 0.000 0.906 52 L HN 0.216 nan 8.230 nan 0.000 0.436 53 A N -0.032 122.867 122.820 0.131 0.000 2.024 53 A HA -0.223 4.096 4.320 -0.000 0.000 0.220 53 A C 2.180 179.942 177.584 0.297 0.000 1.164 53 A CA 1.643 53.876 52.037 0.325 0.000 0.643 53 A CB -0.559 18.664 19.000 0.372 0.000 0.806 53 A HN 0.416 nan 8.150 nan 0.000 0.451 54 M N -1.423 118.270 119.600 0.154 0.000 2.686 54 M HA -0.032 4.448 4.480 -0.000 0.000 0.246 54 M C 0.630 176.753 176.300 -0.295 0.000 1.096 54 M CA 0.935 56.207 55.300 -0.047 0.000 1.076 54 M CB -0.106 32.410 32.600 -0.140 0.000 1.504 54 M HN 0.579 nan 8.290 nan 0.000 0.524 55 H N -3.445 115.713 119.070 0.148 0.000 3.540 55 H HA 0.172 4.728 4.556 -0.000 0.000 0.259 55 H C -0.630 174.788 175.328 0.150 0.000 1.197 55 H CA -0.443 55.695 56.048 0.149 0.000 1.136 55 H CB 0.484 30.340 29.762 0.156 0.000 1.605 55 H HN 0.165 nan 8.280 nan 0.000 0.657 56 Y N 1.475 121.821 120.300 0.077 0.000 2.316 56 Y HA 0.475 5.025 4.550 -0.000 0.000 0.324 56 Y C -0.248 175.569 175.900 -0.138 0.000 1.267 56 Y CA -0.303 57.758 58.100 -0.064 0.000 1.311 56 Y CB 1.212 39.562 38.460 -0.183 0.000 1.267 56 Y HN -0.098 nan 8.280 nan 0.000 0.516 57 T N 4.761 118.599 114.554 -1.194 0.000 3.066 57 T HA 0.513 4.862 4.350 -0.000 0.000 0.318 57 T C -0.996 172.977 174.700 -1.212 0.000 0.979 57 T CA -0.465 61.106 62.100 -0.883 0.000 1.025 57 T CB 0.435 69.031 68.868 -0.453 0.000 1.002 57 T HN 0.791 nan 8.240 nan 0.000 0.453 58 A N 3.574 125.817 122.820 -0.961 0.000 2.805 58 A HA 0.573 4.893 4.320 -0.000 0.000 0.301 58 A C -0.012 177.343 177.584 -0.382 0.000 1.557 58 A CA -0.057 51.623 52.037 -0.594 0.000 1.254 58 A CB -0.494 18.370 19.000 -0.227 0.000 1.114 58 A HN 0.833 nan 8.150 nan 0.000 0.553 59 D N 0.686 120.831 120.400 -0.425 0.000 2.795 59 D HA 0.233 4.873 4.640 -0.000 0.000 0.206 59 D C 1.204 177.253 176.300 -0.419 0.000 1.278 59 D CA 0.282 54.069 54.000 -0.355 0.000 0.839 59 D CB 1.054 41.698 40.800 -0.260 0.000 1.700 59 D HN 0.266 nan 8.370 nan 0.000 0.549 60 T N -0.148 114.102 114.554 -0.507 0.000 2.778 60 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 60 T C 1.761 176.336 174.700 -0.208 0.000 1.050 60 T CA 1.713 63.467 62.100 -0.576 0.000 1.137 60 T CB -0.375 68.258 68.868 -0.391 0.000 0.860 60 T HN 0.330 nan 8.240 nan 0.000 0.468 61 S N 0.563 116.171 115.700 -0.153 0.000 2.527 61 S HA 0.260 4.730 4.470 -0.000 0.000 0.222 61 S C 1.650 176.216 174.600 -0.057 0.000 0.985 61 S CA 0.050 58.208 58.200 -0.070 0.000 0.921 61 S CB -0.400 62.758 63.200 -0.069 0.000 0.772 61 S HN 0.586 nan 8.310 nan 0.000 0.529 62 L N -0.305 120.850 121.223 -0.115 0.000 2.993 62 L HA 0.476 4.816 4.340 -0.000 0.000 0.264 62 L C 2.570 179.373 176.870 -0.112 0.000 1.154 62 L CA 0.459 55.236 54.840 -0.105 0.000 0.972 62 L CB -0.366 41.598 42.059 -0.160 0.000 1.373 62 L HN 0.291 nan 8.230 nan 0.000 0.564 63 A N 1.174 123.903 122.820 -0.152 0.000 1.852 63 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 63 A C 2.071 179.749 177.584 0.156 0.000 1.215 63 A CA 2.164 54.156 52.037 -0.075 0.000 0.641 63 A CB -1.013 17.973 19.000 -0.023 0.000 0.838 63 A HN 0.358 nan 8.150 nan 0.000 0.450 64 F N 1.822 121.841 119.950 0.114 0.000 2.091 64 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 64 F C 2.867 178.722 175.800 0.092 0.000 1.103 64 F CA 2.597 60.673 58.000 0.127 0.000 1.228 64 F CB -0.281 38.801 39.000 0.137 0.000 0.984 64 F HN 0.335 nan 8.300 nan 0.000 0.477 65 S N -0.761 115.093 115.700 0.256 0.000 2.428 65 S HA -0.164 4.306 4.470 -0.000 0.000 0.230 65 S C 2.175 176.823 174.600 0.080 0.000 1.014 65 S CA 0.898 59.189 58.200 0.151 0.000 0.957 65 S CB -1.123 62.173 63.200 0.161 0.000 0.784 65 S HN 0.553 nan 8.310 nan 0.000 0.499 66 S N 1.588 117.317 115.700 0.049 0.000 2.402 66 S HA -0.024 4.446 4.470 -0.000 0.000 0.229 66 S C 1.803 176.486 174.600 0.138 0.000 1.021 66 S CA 0.941 59.186 58.200 0.075 0.000 0.974 66 S CB -0.917 62.249 63.200 -0.056 0.000 0.800 66 S HN 0.367 nan 8.310 nan 0.000 0.484 67 V N 2.350 122.312 119.914 0.079 0.000 2.427 67 V HA -0.033 4.087 4.120 -0.000 0.000 0.248 67 V C 3.162 179.230 176.094 -0.044 0.000 1.051 67 V CA 1.532 63.845 62.300 0.022 0.000 1.048 67 V CB -1.461 30.323 31.823 -0.065 0.000 0.666 67 V HN 0.675 nan 8.190 nan 0.000 0.456 68 A N -0.530 122.235 122.820 -0.091 0.000 1.898 68 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 68 A C 2.260 179.858 177.584 0.023 0.000 1.181 68 A CA 1.877 53.878 52.037 -0.061 0.000 0.620 68 A CB -0.926 18.044 19.000 -0.050 0.000 0.819 68 A HN 0.717 nan 8.150 nan 0.000 0.442 69 H N -0.071 118.993 119.070 -0.010 0.000 2.352 69 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 69 H C 1.929 177.249 175.328 -0.014 0.000 1.097 69 H CA 2.060 58.110 56.048 0.002 0.000 1.311 69 H CB -0.204 29.566 29.762 0.014 0.000 1.377 69 H HN 0.409 nan 8.280 nan 0.000 0.504 70 T N 0.319 114.789 114.554 -0.140 0.000 2.674 70 T HA -0.166 4.184 4.350 -0.000 0.000 0.265 70 T C 2.430 177.026 174.700 -0.174 0.000 1.039 70 T CA 1.565 63.532 62.100 -0.221 0.000 1.150 70 T CB -0.658 68.176 68.868 -0.057 0.000 0.864 70 T HN 0.506 nan 8.240 nan 0.000 0.427 71 C N 0.966 120.233 119.300 -0.055 0.000 2.450 71 C HA 0.094 4.554 4.460 -0.000 0.000 0.279 71 C C 2.825 177.845 174.990 0.049 0.000 1.335 71 C CA 0.268 59.317 59.018 0.052 0.000 1.749 71 C CB -0.969 26.826 27.740 0.092 0.000 1.963 71 C HN 0.505 nan 8.230 nan 0.000 0.501 72 R N 0.463 120.945 120.500 -0.030 0.000 2.156 72 R HA 0.066 4.406 4.340 -0.000 0.000 0.207 72 R C 1.570 177.822 176.300 -0.079 0.000 1.040 72 R CA 0.759 56.839 56.100 -0.032 0.000 1.013 72 R CB -0.045 30.250 30.300 -0.009 0.000 0.931 72 R HN 0.553 nan 8.270 nan 0.000 0.465 73 N N -0.287 118.295 118.700 -0.197 0.000 2.510 73 N HA 0.045 4.785 4.740 -0.000 0.000 0.186 73 N C 0.052 175.418 175.510 -0.241 0.000 1.051 73 N CA 0.251 53.171 53.050 -0.217 0.000 0.877 73 N CB 0.605 38.935 38.487 -0.262 0.000 1.183 73 N HN -0.132 nan 8.380 nan 0.000 0.443 74 V N 4.176 123.875 119.914 -0.359 0.000 2.521 74 V HA -0.004 4.116 4.120 -0.000 0.000 0.286 74 V C 0.422 176.392 176.094 -0.206 0.000 1.034 74 V CA -0.294 61.809 62.300 -0.328 0.000 1.045 74 V CB 0.595 32.068 31.823 -0.583 0.000 0.974 74 V HN 0.186 nan 8.190 nan 0.000 0.480 75 Q N 4.711 124.422 119.800 -0.147 0.000 2.308 75 Q HA -0.062 4.278 4.340 -0.000 0.000 0.313 75 Q C 0.404 176.311 176.000 -0.155 0.000 1.075 75 Q CA 0.535 56.230 55.803 -0.179 0.000 0.995 75 Q CB -0.376 28.346 28.738 -0.025 0.000 1.107 75 Q HN 0.792 nan 8.270 nan 0.000 0.380 76 Y N -0.260 119.969 120.300 -0.119 0.000 4.469 76 Y HA -0.348 4.202 4.550 -0.000 0.000 0.220 76 Y C 1.595 177.201 175.900 -0.489 0.000 1.078 76 Y CA 0.640 58.502 58.100 -0.397 0.000 1.881 76 Y CB -1.818 36.445 38.460 -0.329 0.000 1.608 76 Y HN 0.808 nan 8.280 nan 0.000 0.634 77 G N 0.700 109.359 108.800 -0.235 0.000 2.440 77 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 77 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 77 G C 1.353 176.154 174.900 -0.165 0.000 1.154 77 G CA 1.051 46.030 45.100 -0.200 0.000 0.767 77 G HN 0.792 nan 8.290 nan 0.000 0.552 78 W N 0.899 122.164 121.300 -0.058 0.000 2.338 78 W HA -0.041 4.619 4.660 -0.000 0.000 0.304 78 W C 1.846 178.372 176.519 0.012 0.000 1.212 78 W CA 0.911 58.241 57.345 -0.024 0.000 1.264 78 W CB -1.299 28.142 29.460 -0.032 0.000 1.142 78 W HN 0.210 nan 8.180 nan 0.000 0.512 79 L N 1.808 122.254 121.223 -1.295 0.000 2.046 79 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 79 L C 2.518 179.137 176.870 -0.419 0.000 1.077 79 L CA 1.939 56.104 54.840 -1.124 0.000 0.747 79 L CB -0.948 40.289 42.059 -1.371 0.000 0.896 79 L HN -0.070 nan 8.230 nan 0.000 0.432 80 I N -0.745 119.635 120.570 -0.318 0.000 2.286 80 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 80 I C 2.754 178.855 176.117 -0.027 0.000 1.115 80 I CA 1.183 62.401 61.300 -0.137 0.000 1.392 80 I CB -0.397 37.537 38.000 -0.110 0.000 1.065 80 I HN 0.312 nan 8.210 nan 0.000 0.418 81 R N 1.261 121.751 120.500 -0.018 0.000 2.075 81 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 81 R C 1.965 178.345 176.300 0.133 0.000 1.126 81 R CA 1.843 57.985 56.100 0.071 0.000 0.963 81 R CB -0.323 30.016 30.300 0.064 0.000 0.858 81 R HN 0.495 nan 8.270 nan 0.000 0.435 82 N N 0.295 119.063 118.700 0.113 0.000 2.069 82 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 82 N C 1.951 177.554 175.510 0.156 0.000 1.031 82 N CA 1.243 54.383 53.050 0.151 0.000 0.852 82 N CB -0.131 38.447 38.487 0.152 0.000 1.018 82 N HN 0.180 nan 8.380 nan 0.000 0.423 83 L N -0.075 121.199 121.223 0.084 0.000 2.083 83 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 83 L C 2.393 179.449 176.870 0.310 0.000 1.083 83 L CA 1.123 56.057 54.840 0.156 0.000 0.752 83 L CB -0.467 41.614 42.059 0.037 0.000 0.899 83 L HN 0.291 nan 8.230 nan 0.000 0.433 84 H N -0.167 118.988 119.070 0.142 0.000 2.333 84 H HA -0.043 4.512 4.556 -0.000 0.000 0.302 84 H C 2.179 177.620 175.328 0.188 0.000 1.075 84 H CA 1.435 57.567 56.048 0.141 0.000 1.348 84 H CB 0.072 29.885 29.762 0.086 0.000 1.393 84 H HN 0.238 nan 8.280 nan 0.000 0.509 85 A N 0.390 123.353 122.820 0.238 0.000 1.883 85 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 85 A C 2.161 179.903 177.584 0.263 0.000 1.186 85 A CA 2.091 54.261 52.037 0.221 0.000 0.624 85 A CB -0.775 18.364 19.000 0.233 0.000 0.822 85 A HN 0.670 nan 8.150 nan 0.000 0.444 86 N N -0.522 118.379 118.700 0.334 0.000 2.331 86 N HA 0.007 4.747 4.740 -0.000 0.000 0.180 86 N C 1.731 177.455 175.510 0.356 0.000 1.019 86 N CA 0.735 54.050 53.050 0.440 0.000 0.881 86 N CB -0.226 38.586 38.487 0.541 0.000 0.972 86 N HN 0.492 nan 8.380 nan 0.000 0.435 87 G N 0.680 109.622 108.800 0.238 0.000 2.422 87 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 87 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 87 G C 1.577 176.501 174.900 0.040 0.000 1.146 87 G CA 0.802 45.830 45.100 -0.121 0.000 0.769 87 G HN 0.364 nan 8.290 nan 0.000 0.547 88 A N 0.637 123.512 122.820 0.093 0.000 1.933 88 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 88 A C 2.692 180.444 177.584 0.281 0.000 1.175 88 A CA 2.261 54.376 52.037 0.131 0.000 0.628 88 A CB -0.596 18.473 19.000 0.114 0.000 0.814 88 A HN 0.313 nan 8.150 nan 0.000 0.444 89 S N -1.524 114.422 115.700 0.409 0.000 2.355 89 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 89 S C 1.643 176.583 174.600 0.567 0.000 1.031 89 S CA 1.304 59.896 58.200 0.654 0.000 0.993 89 S CB -0.475 63.196 63.200 0.785 0.000 0.859 89 S HN 0.635 nan 8.310 nan 0.000 0.453 90 F N 1.068 121.110 119.950 0.153 0.000 2.202 90 F HA -0.131 4.396 4.527 -0.000 0.000 0.301 90 F C 1.815 177.615 175.800 -0.000 0.000 1.082 90 F CA 1.097 59.093 58.000 -0.007 0.000 1.313 90 F CB -0.227 38.532 39.000 -0.402 0.000 1.024 90 F HN 0.178 nan 8.300 nan 0.000 0.495 91 F N 0.023 120.004 119.950 0.051 0.000 2.102 91 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 91 F C 1.907 177.436 175.800 -0.450 0.000 1.105 91 F CA 1.546 59.414 58.000 -0.219 0.000 1.239 91 F CB -1.052 37.728 39.000 -0.366 0.000 0.991 91 F HN -0.036 nan 8.300 nan 0.000 0.474 92 F N -0.232 119.666 119.950 -0.087 0.000 2.206 92 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 92 F C 2.392 177.988 175.800 -0.340 0.000 1.090 92 F CA 1.074 58.776 58.000 -0.496 0.000 1.323 92 F CB -0.643 37.865 39.000 -0.820 0.000 1.028 92 F HN -0.124 nan 8.300 nan 0.000 0.492 93 I N -0.875 119.862 120.570 0.279 0.000 2.163 93 I HA -0.373 3.797 4.170 -0.000 0.000 0.243 93 I C 2.342 178.449 176.117 -0.016 0.000 1.085 93 I CA 1.196 62.657 61.300 0.267 0.000 1.347 93 I CB -0.668 37.410 38.000 0.130 0.000 1.044 93 I HN 0.222 nan 8.210 nan 0.000 0.408 94 C N 0.310 119.502 119.300 -0.180 0.000 2.425 94 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 94 C C 2.741 177.663 174.990 -0.113 0.000 1.280 94 C CA 0.428 59.336 59.018 -0.183 0.000 1.744 94 C CB -0.767 26.852 27.740 -0.201 0.000 1.989 94 C HN 0.485 nan 8.230 nan 0.000 0.491 95 I N -0.089 120.393 120.570 -0.147 0.000 2.353 95 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 95 I C 2.086 178.227 176.117 0.040 0.000 1.119 95 I CA 1.534 62.770 61.300 -0.107 0.000 1.417 95 I CB -0.154 37.690 38.000 -0.260 0.000 1.078 95 I HN 0.175 nan 8.210 nan 0.000 0.421 96 F N 0.837 120.818 119.950 0.053 0.000 2.134 96 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 96 F C 2.276 178.057 175.800 -0.032 0.000 1.097 96 F CA 1.251 59.273 58.000 0.036 0.000 1.264 96 F CB -1.115 37.947 39.000 0.104 0.000 1.001 96 F HN 0.007 nan 8.300 nan 0.000 0.479 97 L N -1.192 120.068 121.223 0.063 0.000 2.141 97 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 97 L C 2.449 179.285 176.870 -0.056 0.000 1.094 97 L CA 1.366 56.125 54.840 -0.136 0.000 0.763 97 L CB -0.851 40.827 42.059 -0.634 0.000 0.908 97 L HN 0.170 nan 8.230 nan 0.000 0.437 98 H N 0.541 119.556 119.070 -0.091 0.000 2.353 98 H HA -0.119 4.437 4.556 -0.000 0.000 0.300 98 H C 2.172 177.529 175.328 0.047 0.000 1.090 98 H CA 1.747 57.824 56.048 0.048 0.000 1.327 98 H CB 0.053 29.860 29.762 0.075 0.000 1.383 98 H HN 0.174 nan 8.280 nan 0.000 0.508 99 I N -0.376 120.262 120.570 0.112 0.000 2.252 99 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 99 I C 2.761 178.947 176.117 0.115 0.000 1.102 99 I CA 1.085 62.429 61.300 0.074 0.000 1.385 99 I CB -0.659 37.396 38.000 0.091 0.000 1.064 99 I HN 0.440 nan 8.210 nan 0.000 0.414 100 G N 1.143 109.982 108.800 0.065 0.000 2.491 100 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 100 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 100 G C 1.812 176.693 174.900 -0.032 0.000 1.180 100 G CA 0.666 45.795 45.100 0.048 0.000 0.774 100 G HN 0.177 nan 8.290 nan 0.000 0.562 101 R N 1.370 121.788 120.500 -0.136 0.000 2.096 101 R HA -0.079 4.261 4.340 -0.000 0.000 0.240 101 R C 2.691 178.962 176.300 -0.048 0.000 1.139 101 R CA 2.185 58.193 56.100 -0.153 0.000 0.952 101 R CB -1.412 28.813 30.300 -0.125 0.000 0.854 101 R HN 0.299 nan 8.270 nan 0.000 0.436 102 G N 1.484 110.271 108.800 -0.022 0.000 2.446 102 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 102 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 102 G C 1.516 176.475 174.900 0.098 0.000 1.168 102 G CA 0.864 46.028 45.100 0.106 0.000 0.771 102 G HN 0.393 nan 8.290 nan 0.000 0.551 103 L N -0.909 120.425 121.223 0.186 0.000 2.056 103 L HA 0.076 4.416 4.340 -0.000 0.000 0.207 103 L C 2.496 179.327 176.870 -0.065 0.000 1.078 103 L CA 1.676 56.603 54.840 0.144 0.000 0.749 103 L CB -0.753 41.409 42.059 0.173 0.000 0.901 103 L HN 0.298 nan 8.230 nan 0.000 0.433 104 Y N -0.759 119.304 120.300 -0.394 0.000 2.181 104 Y HA -0.265 4.285 4.550 -0.000 0.000 0.288 104 Y C 1.599 177.022 175.900 -0.795 0.000 1.146 104 Y CA 2.002 59.576 58.100 -0.877 0.000 1.164 104 Y CB -0.261 37.349 38.460 -1.417 0.000 0.982 104 Y HN 0.294 nan 8.280 nan 0.000 0.515 105 Y N -0.274 119.895 120.300 -0.219 0.000 2.470 105 Y HA 0.268 4.818 4.550 -0.000 0.000 0.284 105 Y C 1.637 177.294 175.900 -0.406 0.000 1.188 105 Y CA 0.148 58.118 58.100 -0.216 0.000 1.269 105 Y CB 0.061 38.530 38.460 0.015 0.000 1.094 105 Y HN 0.200 nan 8.280 nan 0.000 0.518 106 G N -0.059 108.404 108.800 -0.562 0.000 2.249 106 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.273 106 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.273 106 G C 1.075 175.283 174.900 -1.152 0.000 1.036 106 G CA 0.680 45.029 45.100 -1.252 0.000 0.824 106 G HN 0.407 nan 8.290 nan 0.000 0.504 107 S N -0.684 114.598 115.700 -0.696 0.000 2.447 107 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 107 S C 1.929 176.260 174.600 -0.449 0.000 1.006 107 S CA 1.671 59.605 58.200 -0.443 0.000 0.957 107 S CB -0.356 62.772 63.200 -0.121 0.000 0.773 107 S HN 0.976 nan 8.310 nan 0.000 0.507 108 Y N 0.809 120.809 120.300 -0.500 0.000 2.569 108 Y HA 0.163 4.713 4.550 -0.000 0.000 0.293 108 Y C 1.428 176.995 175.900 -0.555 0.000 1.144 108 Y CA 0.033 57.666 58.100 -0.778 0.000 1.321 108 Y CB -1.040 36.304 38.460 -1.860 0.000 0.982 108 Y HN 0.137 nan 8.280 nan 0.000 0.558 109 L N -0.539 120.314 121.223 -0.616 0.000 2.549 109 L HA -0.112 4.228 4.340 -0.000 0.000 0.229 109 L C 0.146 176.915 176.870 -0.169 0.000 1.158 109 L CA 0.519 55.111 54.840 -0.415 0.000 0.842 109 L CB -0.468 41.250 42.059 -0.568 0.000 0.952 109 L HN 0.244 nan 8.230 nan 0.000 0.452 110 Y N 0.758 120.991 120.300 -0.112 0.000 2.736 110 Y HA 0.117 4.667 4.550 -0.000 0.000 0.339 110 Y C 1.444 177.354 175.900 0.018 0.000 1.301 110 Y CA -1.080 57.004 58.100 -0.027 0.000 1.676 110 Y CB -0.535 37.935 38.460 0.016 0.000 1.725 110 Y HN 0.008 nan 8.280 nan 0.000 0.466 111 K N 0.528 120.997 120.400 0.115 0.000 2.107 111 K HA -0.282 4.038 4.320 -0.000 0.000 0.211 111 K C 1.271 177.919 176.600 0.080 0.000 1.049 111 K CA 2.292 58.628 56.287 0.082 0.000 0.927 111 K CB 0.184 32.683 32.500 -0.001 0.000 0.714 111 K HN 0.508 nan 8.250 nan 0.000 0.452 112 E N -0.335 119.806 120.200 -0.099 0.000 2.107 112 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 112 E C 1.986 178.437 176.600 -0.248 0.000 0.982 112 E CA 1.278 57.407 56.400 -0.452 0.000 0.809 112 E CB -0.066 28.853 29.700 -1.303 0.000 0.756 112 E HN 0.201 nan 8.360 nan 0.000 0.459 113 T N 0.522 115.076 114.554 -0.001 0.000 2.777 113 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 113 T C 1.223 176.109 174.700 0.310 0.000 1.040 113 T CA 0.935 63.119 62.100 0.140 0.000 1.141 113 T CB -0.279 68.641 68.868 0.088 0.000 0.868 113 T HN 0.387 nan 8.240 nan 0.000 0.444 114 W N 2.576 123.946 121.300 0.118 0.000 2.353 114 W HA -0.165 4.495 4.660 -0.000 0.000 0.319 114 W C 1.846 178.435 176.519 0.116 0.000 1.207 114 W CA 1.063 58.483 57.345 0.125 0.000 1.291 114 W CB -0.512 29.000 29.460 0.086 0.000 1.159 114 W HN 0.203 nan 8.180 nan 0.000 0.478 115 N N 0.220 119.095 118.700 0.291 0.000 2.061 115 N HA -0.199 4.541 4.740 -0.000 0.000 0.193 115 N C 1.773 177.387 175.510 0.173 0.000 1.030 115 N CA 3.157 56.380 53.050 0.288 0.000 0.856 115 N CB -1.175 37.523 38.487 0.352 0.000 1.023 115 N HN 0.284 nan 8.380 nan 0.000 0.424 116 T N -2.271 112.371 114.554 0.147 0.000 2.833 116 T HA -0.034 4.316 4.350 -0.000 0.000 0.269 116 T C 2.066 176.759 174.700 -0.011 0.000 1.054 116 T CA 1.266 63.452 62.100 0.144 0.000 1.135 116 T CB -0.863 68.173 68.868 0.279 0.000 0.869 116 T HN 0.219 nan 8.240 nan 0.000 0.466 117 G N 1.338 110.110 108.800 -0.046 0.000 2.418 117 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 117 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 117 G C 1.622 176.309 174.900 -0.355 0.000 1.158 117 G CA 0.996 45.925 45.100 -0.285 0.000 0.771 117 G HN 0.503 nan 8.290 nan 0.000 0.545 118 V N 1.588 121.244 119.914 -0.430 0.000 2.427 118 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 118 V C 2.780 178.743 176.094 -0.218 0.000 1.051 118 V CA 0.901 62.912 62.300 -0.482 0.000 1.048 118 V CB -0.359 30.892 31.823 -0.954 0.000 0.666 118 V HN 0.255 nan 8.190 nan 0.000 0.456 119 I N -0.141 120.399 120.570 -0.049 0.000 2.208 119 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 119 I C 2.395 178.484 176.117 -0.045 0.000 1.097 119 I CA 1.715 63.041 61.300 0.043 0.000 1.363 119 I CB -1.102 36.958 38.000 0.100 0.000 1.051 119 I HN 0.288 nan 8.210 nan 0.000 0.413 120 L N -0.208 120.944 121.223 -0.118 0.000 2.012 120 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 120 L C 2.590 179.356 176.870 -0.174 0.000 1.073 120 L CA 0.982 55.725 54.840 -0.160 0.000 0.748 120 L CB -0.631 41.280 42.059 -0.247 0.000 0.891 120 L HN 0.226 nan 8.230 nan 0.000 0.431 121 L N -0.124 120.992 121.223 -0.179 0.000 1.970 121 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 121 L C 2.378 179.195 176.870 -0.088 0.000 1.071 121 L CA 1.817 56.566 54.840 -0.152 0.000 0.751 121 L CB -0.617 41.371 42.059 -0.119 0.000 0.889 121 L HN 0.088 nan 8.230 nan 0.000 0.432 122 L N -0.980 120.218 121.223 -0.043 0.000 2.021 122 L HA -0.306 4.034 4.340 -0.000 0.000 0.215 122 L C 2.367 179.237 176.870 0.001 0.000 1.074 122 L CA 2.122 56.973 54.840 0.018 0.000 0.760 122 L CB -1.219 40.876 42.059 0.060 0.000 0.889 122 L HN 0.363 nan 8.230 nan 0.000 0.433 123 T N -0.015 114.519 114.554 -0.035 0.000 2.777 123 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 123 T C 1.802 176.436 174.700 -0.110 0.000 1.040 123 T CA 1.306 63.377 62.100 -0.049 0.000 1.141 123 T CB -0.265 68.571 68.868 -0.054 0.000 0.868 123 T HN 0.159 nan 8.240 nan 0.000 0.444 124 L N 0.788 121.884 121.223 -0.211 0.000 2.083 124 L HA 0.010 4.350 4.340 -0.000 0.000 0.209 124 L C 2.246 179.006 176.870 -0.185 0.000 1.083 124 L CA 1.692 56.302 54.840 -0.384 0.000 0.752 124 L CB -0.614 41.022 42.059 -0.705 0.000 0.899 124 L HN 0.254 nan 8.230 nan 0.000 0.433 125 M N -0.942 118.641 119.600 -0.027 0.000 2.086 125 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 125 M C 2.345 178.702 176.300 0.096 0.000 1.067 125 M CA 1.890 57.261 55.300 0.119 0.000 1.116 125 M CB -0.653 32.018 32.600 0.118 0.000 1.348 125 M HN 0.439 nan 8.290 nan 0.000 0.407 126 A N 0.029 122.889 122.820 0.066 0.000 1.883 126 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 126 A C 2.200 179.833 177.584 0.082 0.000 1.186 126 A CA 2.397 54.493 52.037 0.097 0.000 0.624 126 A CB -1.280 17.757 19.000 0.062 0.000 0.822 126 A HN 0.486 nan 8.150 nan 0.000 0.444 127 T N 0.385 114.960 114.554 0.035 0.000 2.652 127 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 127 T C 2.247 177.031 174.700 0.141 0.000 1.039 127 T CA 1.937 64.084 62.100 0.077 0.000 1.153 127 T CB -0.592 68.246 68.868 -0.051 0.000 0.863 127 T HN 0.637 nan 8.240 nan 0.000 0.428 128 A N 1.156 124.031 122.820 0.091 0.000 1.908 128 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 128 A C 2.023 179.686 177.584 0.133 0.000 1.181 128 A CA 1.595 53.711 52.037 0.133 0.000 0.627 128 A CB -0.956 18.171 19.000 0.212 0.000 0.818 128 A HN 0.471 nan 8.150 nan 0.000 0.445 129 F N 1.536 121.465 119.950 -0.035 0.000 2.031 129 F HA -0.193 4.333 4.527 -0.000 0.000 0.295 129 F C 2.381 178.116 175.800 -0.110 0.000 1.133 129 F CA 2.346 60.297 58.000 -0.083 0.000 1.188 129 F CB -0.887 38.022 39.000 -0.153 0.000 0.974 129 F HN 0.139 nan 8.300 nan 0.000 0.473 130 V N -0.322 119.206 119.914 -0.642 0.000 2.469 130 V HA -0.074 4.046 4.120 -0.000 0.000 0.251 130 V C 2.415 178.225 176.094 -0.474 0.000 1.064 130 V CA 1.875 63.663 62.300 -0.854 0.000 1.066 130 V CB -2.127 29.287 31.823 -0.682 0.000 0.667 130 V HN 0.453 nan 8.190 nan 0.000 0.461 131 G N -1.135 107.336 108.800 -0.550 0.000 2.402 131 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 131 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 131 G C 1.499 176.196 174.900 -0.338 0.000 1.162 131 G CA 0.951 45.468 45.100 -0.971 0.000 0.777 131 G HN 0.598 nan 8.290 nan 0.000 0.539 132 Y N 1.351 121.506 120.300 -0.242 0.000 2.315 132 Y HA -0.101 4.449 4.550 -0.000 0.000 0.288 132 Y C 2.668 178.535 175.900 -0.056 0.000 1.154 132 Y CA 1.106 59.151 58.100 -0.092 0.000 1.229 132 Y CB -0.022 38.428 38.460 -0.016 0.000 0.980 132 Y HN 0.049 nan 8.280 nan 0.000 0.540 133 V N 0.118 119.966 119.914 -0.110 0.000 2.809 133 V HA -0.268 3.852 4.120 -0.000 0.000 0.256 133 V C 2.326 178.503 176.094 0.138 0.000 1.080 133 V CA 1.374 63.674 62.300 0.000 0.000 1.102 133 V CB -0.647 31.267 31.823 0.153 0.000 0.705 133 V HN 0.407 nan 8.190 nan 0.000 0.475 134 L N 0.934 122.170 121.223 0.022 0.000 2.042 134 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 134 L C 0.263 177.219 176.870 0.144 0.000 1.076 134 L CA 1.740 56.605 54.840 0.043 0.000 0.749 134 L CB -2.189 39.694 42.059 -0.293 0.000 0.893 134 L HN 0.372 nan 8.230 nan 0.000 0.432 135 P HA -0.271 nan 4.420 nan 0.000 0.221 135 P C 0.456 177.959 177.300 0.339 0.000 1.145 135 P CA 1.019 64.174 63.100 0.091 0.000 0.795 135 P CB -0.140 31.504 31.700 -0.095 0.000 0.775 136 W N 0.051 121.369 121.300 0.031 0.000 5.158 136 W HA -0.140 4.520 4.660 -0.000 0.000 0.393 136 W C 0.024 176.638 176.519 0.157 0.000 1.508 136 W CA 0.153 57.554 57.345 0.094 0.000 0.901 136 W CB -1.469 28.059 29.460 0.114 0.000 2.676 136 W HN -0.038 nan 8.180 nan 0.000 1.392 137 G N 0.529 109.390 108.800 0.102 0.000 2.532 137 G HA2 0.191 4.151 3.960 -0.000 0.000 0.291 137 G HA3 0.191 4.151 3.960 -0.000 0.000 0.291 137 G C 0.573 175.432 174.900 -0.068 0.000 1.349 137 G CA 0.070 45.221 45.100 0.084 0.000 1.038 137 G HN 0.190 nan 8.290 nan 0.000 0.518 138 Q N -1.293 118.522 119.800 0.025 0.000 2.084 138 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 138 Q C 2.494 178.656 176.000 0.270 0.000 0.978 138 Q CA 1.157 57.051 55.803 0.151 0.000 0.844 138 Q CB -0.255 28.601 28.738 0.196 0.000 0.898 138 Q HN 0.465 nan 8.270 nan 0.000 0.426 139 M N 0.102 119.822 119.600 0.199 0.000 2.200 139 M HA -0.048 4.432 4.480 -0.000 0.000 0.265 139 M C 2.058 178.484 176.300 0.210 0.000 1.066 139 M CA 1.220 56.675 55.300 0.259 0.000 1.127 139 M CB -0.326 32.451 32.600 0.294 0.000 1.379 139 M HN -0.040 nan 8.290 nan 0.000 0.420 140 S N -0.193 115.486 115.700 -0.035 0.000 2.359 140 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 140 S C 1.753 176.279 174.600 -0.123 0.000 1.035 140 S CA 1.552 59.651 58.200 -0.169 0.000 1.018 140 S CB -0.667 62.387 63.200 -0.243 0.000 0.876 140 S HN 0.577 nan 8.310 nan 0.000 0.448 141 F N 0.751 120.422 119.950 -0.466 0.000 2.084 141 F HA -0.089 4.438 4.527 -0.000 0.000 0.296 141 F C 1.838 177.305 175.800 -0.554 0.000 1.111 141 F CA 1.396 58.933 58.000 -0.771 0.000 1.224 141 F CB -0.450 37.862 39.000 -1.148 0.000 0.991 141 F HN 0.218 nan 8.300 nan 0.000 0.471 142 W N 0.335 121.662 121.300 0.046 0.000 2.402 142 W HA 0.044 4.704 4.660 -0.000 0.000 0.286 142 W C 2.639 179.166 176.519 0.014 0.000 1.221 142 W CA 1.145 58.504 57.345 0.024 0.000 1.257 142 W CB -1.171 28.362 29.460 0.122 0.000 1.120 142 W HN 0.129 nan 8.180 nan 0.000 0.551 143 G N 0.294 109.230 108.800 0.227 0.000 2.418 143 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 143 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 143 G C 1.679 176.735 174.900 0.261 0.000 1.158 143 G CA 1.271 46.502 45.100 0.219 0.000 0.771 143 G HN 0.283 nan 8.290 nan 0.000 0.545 144 A N 0.211 123.172 122.820 0.234 0.000 1.933 144 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 144 A C 2.516 180.223 177.584 0.205 0.000 1.175 144 A CA 2.428 54.679 52.037 0.357 0.000 0.628 144 A CB -0.825 18.224 19.000 0.081 0.000 0.814 144 A HN 0.302 nan 8.150 nan 0.000 0.444 145 T N -0.459 114.040 114.554 -0.091 0.000 2.701 145 T HA -0.094 4.256 4.350 -0.000 0.000 0.263 145 T C 1.933 176.763 174.700 0.217 0.000 1.040 145 T CA 1.567 63.650 62.100 -0.030 0.000 1.147 145 T CB -0.433 68.316 68.868 -0.199 0.000 0.865 145 T HN 0.158 nan 8.240 nan 0.000 0.426 146 V N 2.086 122.130 119.914 0.216 0.000 2.255 146 V HA -0.156 3.963 4.120 -0.000 0.000 0.247 146 V C 2.544 178.747 176.094 0.182 0.000 1.051 146 V CA 1.326 63.758 62.300 0.221 0.000 1.018 146 V CB -0.633 31.320 31.823 0.217 0.000 0.641 146 V HN 0.399 nan 8.190 nan 0.000 0.445 147 I N 1.312 121.944 120.570 0.104 0.000 2.127 147 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 147 I C 2.871 179.092 176.117 0.174 0.000 1.075 147 I CA 2.596 63.873 61.300 -0.038 0.000 1.334 147 I CB -1.931 35.734 38.000 -0.558 0.000 1.040 147 I HN 0.569 nan 8.210 nan 0.000 0.405 148 T N -0.782 113.972 114.554 0.334 0.000 2.759 148 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 148 T C 1.634 176.541 174.700 0.345 0.000 1.042 148 T CA 1.337 63.684 62.100 0.411 0.000 1.140 148 T CB -0.616 68.599 68.868 0.578 0.000 0.864 148 T HN 0.230 nan 8.240 nan 0.000 0.455 149 N N 1.088 119.993 118.700 0.341 0.000 2.573 149 N HA 0.106 4.846 4.740 -0.000 0.000 0.187 149 N C 1.697 177.314 175.510 0.179 0.000 1.107 149 N CA 0.387 53.595 53.050 0.264 0.000 0.918 149 N CB -0.301 38.369 38.487 0.306 0.000 0.966 149 N HN 0.479 nan 8.380 nan 0.000 0.448 150 L N -0.645 120.672 121.223 0.156 0.000 2.056 150 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 150 L C 1.681 178.492 176.870 -0.097 0.000 1.078 150 L CA 1.058 55.890 54.840 -0.014 0.000 0.749 150 L CB -0.480 41.493 42.059 -0.142 0.000 0.901 150 L HN 0.050 nan 8.230 nan 0.000 0.433 151 F N 0.146 120.093 119.950 -0.004 0.000 2.333 151 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 151 F C 2.834 178.622 175.800 -0.020 0.000 1.083 151 F CA 1.233 59.222 58.000 -0.017 0.000 1.395 151 F CB -0.630 38.352 39.000 -0.030 0.000 1.056 151 F HN 0.174 nan 8.300 nan 0.000 0.529 152 S N 0.039 115.819 115.700 0.133 0.000 2.507 152 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 152 S C 1.995 176.639 174.600 0.074 0.000 0.988 152 S CA 0.576 58.835 58.200 0.099 0.000 0.944 152 S CB -0.542 62.726 63.200 0.114 0.000 0.762 152 S HN 0.256 nan 8.310 nan 0.000 0.526 153 A N 1.243 124.081 122.820 0.031 0.000 2.119 153 A HA 0.350 4.670 4.320 -0.000 0.000 0.216 153 A C 0.953 178.522 177.584 -0.025 0.000 1.152 153 A CA 0.014 52.049 52.037 -0.003 0.000 0.708 153 A CB -0.601 18.376 19.000 -0.037 0.000 0.805 153 A HN 0.630 nan 8.150 nan 0.000 0.460 154 I N 2.559 123.120 120.570 -0.015 0.000 2.668 154 I HA 0.071 4.240 4.170 -0.000 0.000 0.285 154 I C -1.889 174.200 176.117 -0.047 0.000 1.168 154 I CA -1.532 59.748 61.300 -0.034 0.000 1.424 154 I CB 0.657 38.664 38.000 0.012 0.000 1.377 154 I HN 0.170 nan 8.210 nan 0.000 0.560 155 P HA 0.014 nan 4.420 nan 0.000 0.271 155 P C -0.056 177.118 177.300 -0.209 0.000 1.216 155 P CA 0.420 63.359 63.100 -0.269 0.000 0.776 155 P CB 0.689 32.055 31.700 -0.557 0.000 0.881 156 Y N 0.313 120.633 120.300 0.034 0.000 2.750 156 Y HA -0.375 4.175 4.550 -0.000 0.000 0.477 156 Y C 1.978 177.905 175.900 0.046 0.000 1.138 156 Y CA 0.957 59.078 58.100 0.035 0.000 2.829 156 Y CB -1.898 36.575 38.460 0.021 0.000 1.073 156 Y HN 0.341 nan 8.280 nan 0.000 0.590 157 I N 0.021 120.713 120.570 0.202 0.000 3.428 157 I HA 0.207 4.377 4.170 -0.000 0.000 0.286 157 I C 2.053 178.227 176.117 0.095 0.000 1.287 157 I CA 1.153 62.523 61.300 0.116 0.000 1.396 157 I CB -0.619 37.422 38.000 0.068 0.000 1.062 157 I HN 0.366 nan 8.210 nan 0.000 0.471 158 G N 1.798 110.662 108.800 0.106 0.000 2.586 158 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.218 158 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.218 158 G C 1.511 176.474 174.900 0.105 0.000 1.216 158 G CA 1.722 46.884 45.100 0.103 0.000 0.786 158 G HN 0.605 nan 8.290 nan 0.000 0.583 159 H N 0.608 119.709 119.070 0.051 0.000 2.352 159 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 159 H C 2.733 178.080 175.328 0.032 0.000 1.097 159 H CA 2.270 58.344 56.048 0.042 0.000 1.311 159 H CB -0.496 29.314 29.762 0.080 0.000 1.377 159 H HN 0.297 nan 8.280 nan 0.000 0.504 160 T N 1.174 115.718 114.554 -0.017 0.000 2.684 160 T HA -0.133 4.216 4.350 -0.000 0.000 0.267 160 T C 2.282 176.952 174.700 -0.050 0.000 1.036 160 T CA 1.552 63.618 62.100 -0.056 0.000 1.148 160 T CB -0.333 68.550 68.868 0.026 0.000 0.863 160 T HN 0.250 nan 8.240 nan 0.000 0.436 161 L N 0.655 121.865 121.223 -0.023 0.000 2.046 161 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 161 L C 2.721 179.568 176.870 -0.039 0.000 1.077 161 L CA 0.921 55.776 54.840 0.025 0.000 0.747 161 L CB -0.855 41.225 42.059 0.036 0.000 0.896 161 L HN 0.152 nan 8.230 nan 0.000 0.432 162 V N -0.002 119.777 119.914 -0.224 0.000 2.261 162 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 162 V C 2.381 178.017 176.094 -0.764 0.000 1.047 162 V CA 1.881 63.820 62.300 -0.602 0.000 1.015 162 V CB -0.502 30.890 31.823 -0.719 0.000 0.642 162 V HN 0.448 nan 8.190 nan 0.000 0.446 163 E N -1.376 118.533 120.200 -0.485 0.000 2.204 163 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 163 E C 1.874 178.440 176.600 -0.058 0.000 0.990 163 E CA 1.525 57.816 56.400 -0.182 0.000 0.821 163 E CB -0.178 29.429 29.700 -0.155 0.000 0.750 163 E HN 0.785 nan 8.360 nan 0.000 0.477 164 W N 1.370 122.547 121.300 -0.205 0.000 2.380 164 W HA -0.137 4.523 4.660 -0.000 0.000 0.317 164 W C 2.389 178.847 176.519 -0.101 0.000 1.196 164 W CA 1.969 59.237 57.345 -0.128 0.000 1.307 164 W CB -0.627 28.765 29.460 -0.114 0.000 1.157 164 W HN -0.011 nan 8.180 nan 0.000 0.483 165 A N -0.050 122.645 122.820 -0.209 0.000 1.948 165 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 165 A C 1.789 179.237 177.584 -0.226 0.000 1.177 165 A CA 1.864 53.685 52.037 -0.360 0.000 0.636 165 A CB -1.605 17.280 19.000 -0.191 0.000 0.815 165 A HN 0.559 nan 8.150 nan 0.000 0.449 166 W N -1.362 119.803 121.300 -0.226 0.000 2.436 166 W HA 0.212 4.872 4.660 -0.000 0.000 0.284 166 W C 1.870 178.213 176.519 -0.292 0.000 1.225 166 W CA 0.981 58.182 57.345 -0.240 0.000 1.271 166 W CB -1.191 28.175 29.460 -0.157 0.000 1.114 166 W HN 0.688 nan 8.180 nan 0.000 0.559 167 G N 0.063 108.804 108.800 -0.098 0.000 2.143 167 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.248 167 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.248 167 G C 0.470 175.262 174.900 -0.179 0.000 0.991 167 G CA 0.529 45.517 45.100 -0.187 0.000 0.689 167 G HN 0.717 nan 8.290 nan 0.000 0.522 168 G N -1.965 106.741 108.800 -0.157 0.000 2.450 168 G HA2 0.544 4.504 3.960 -0.000 0.000 0.273 168 G HA3 0.544 4.504 3.960 -0.000 0.000 0.273 168 G C -0.019 174.693 174.900 -0.314 0.000 1.221 168 G CA 0.015 44.883 45.100 -0.387 0.000 0.900 168 G HN 0.404 nan 8.290 nan 0.000 0.483 169 F N 1.846 121.882 119.950 0.143 0.000 2.693 169 F HA 0.489 5.016 4.527 -0.000 0.000 0.303 169 F C 1.277 177.108 175.800 0.051 0.000 1.097 169 F CA 0.484 58.606 58.000 0.203 0.000 1.330 169 F CB 0.608 39.690 39.000 0.136 0.000 1.067 169 F HN 0.585 nan 8.300 nan 0.000 0.565 170 S N -2.166 113.407 115.700 -0.212 0.000 2.643 170 S HA 0.363 4.833 4.470 -0.000 0.000 0.266 170 S C -1.012 172.904 174.600 -1.140 0.000 1.130 170 S CA -1.243 56.340 58.200 -1.028 0.000 0.817 170 S CB 0.722 63.665 63.200 -0.428 0.000 1.107 170 S HN -0.254 nan 8.310 nan 0.000 0.471 171 V N 2.308 121.408 119.914 -1.356 0.000 2.493 171 V HA 0.368 4.488 4.120 -0.000 0.000 0.292 171 V C 0.184 176.139 176.094 -0.232 0.000 1.016 171 V CA 1.129 62.938 62.300 -0.818 0.000 1.097 171 V CB 0.196 31.522 31.823 -0.829 0.000 0.947 171 V HN 0.899 nan 8.190 nan 0.000 0.479 172 D N 3.043 123.374 120.400 -0.114 0.000 3.057 172 D HA 0.162 4.802 4.640 -0.000 0.000 0.328 172 D C 0.887 177.105 176.300 -0.136 0.000 1.317 172 D CA -0.665 53.348 54.000 0.022 0.000 0.973 172 D CB 1.258 42.032 40.800 -0.044 0.000 1.424 172 D HN 0.260 nan 8.370 nan 0.000 0.569 173 N N 0.154 118.746 118.700 -0.179 0.000 2.094 173 N HA -0.064 4.676 4.740 -0.000 0.000 0.191 173 N C -1.360 174.002 175.510 -0.248 0.000 1.023 173 N CA 1.950 54.832 53.050 -0.280 0.000 0.857 173 N CB -0.465 37.893 38.487 -0.215 0.000 1.013 173 N HN 0.232 nan 8.380 nan 0.000 0.426 174 P HA -0.007 nan 4.420 nan 0.000 0.226 174 P C 0.595 177.760 177.300 -0.224 0.000 1.153 174 P CA 1.153 64.146 63.100 -0.179 0.000 0.777 174 P CB 0.042 31.649 31.700 -0.155 0.000 0.794 175 T N 0.395 114.774 114.554 -0.291 0.000 2.851 175 T HA -0.062 4.288 4.350 -0.000 0.000 0.262 175 T C 1.762 176.132 174.700 -0.551 0.000 1.043 175 T CA 0.561 62.374 62.100 -0.478 0.000 1.140 175 T CB -0.801 67.769 68.868 -0.497 0.000 0.872 175 T HN -0.005 nan 8.240 nan 0.000 0.446 176 L N 2.245 123.218 121.223 -0.416 0.000 1.994 176 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 176 L C 2.721 179.541 176.870 -0.083 0.000 1.071 176 L CA 2.387 57.035 54.840 -0.319 0.000 0.745 176 L CB -1.450 40.230 42.059 -0.631 0.000 0.892 176 L HN 0.451 nan 8.230 nan 0.000 0.431 177 T N -1.792 112.701 114.554 -0.101 0.000 2.821 177 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 177 T C 1.923 176.694 174.700 0.119 0.000 1.046 177 T CA 1.251 63.376 62.100 0.042 0.000 1.139 177 T CB -0.659 68.199 68.868 -0.016 0.000 0.871 177 T HN 0.614 nan 8.240 nan 0.000 0.454 178 R N -0.379 120.144 120.500 0.038 0.000 2.148 178 R HA 0.059 4.399 4.340 -0.000 0.000 0.223 178 R C 1.880 178.350 176.300 0.283 0.000 1.088 178 R CA 0.842 56.998 56.100 0.093 0.000 0.985 178 R CB -0.717 29.583 30.300 -0.000 0.000 0.880 178 R HN 0.280 nan 8.270 nan 0.000 0.451 179 F N 1.034 121.015 119.950 0.051 0.000 2.186 179 F HA -0.005 4.522 4.527 -0.000 0.000 0.299 179 F C 2.076 177.993 175.800 0.196 0.000 1.090 179 F CA 0.028 58.067 58.000 0.064 0.000 1.307 179 F CB -0.861 38.138 39.000 -0.002 0.000 1.019 179 F HN -0.036 nan 8.300 nan 0.000 0.489 180 F N 0.443 120.555 119.950 0.271 0.000 2.075 180 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 180 F C 2.387 178.354 175.800 0.279 0.000 1.113 180 F CA 1.411 59.573 58.000 0.270 0.000 1.218 180 F CB -0.237 38.940 39.000 0.294 0.000 0.984 180 F HN -0.078 nan 8.300 nan 0.000 0.472 181 A N 1.114 123.991 122.820 0.095 0.000 1.883 181 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 181 A C 2.220 179.823 177.584 0.032 0.000 1.186 181 A CA 1.908 53.900 52.037 -0.074 0.000 0.624 181 A CB -1.274 17.707 19.000 -0.032 0.000 0.822 181 A HN 0.546 nan 8.150 nan 0.000 0.444 182 L N -1.741 119.545 121.223 0.105 0.000 2.046 182 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 182 L C 2.690 179.627 176.870 0.112 0.000 1.077 182 L CA 1.894 56.788 54.840 0.091 0.000 0.747 182 L CB -0.642 41.456 42.059 0.063 0.000 0.896 182 L HN 0.635 nan 8.230 nan 0.000 0.432 183 H N -0.640 118.461 119.070 0.051 0.000 2.421 183 H HA -0.230 4.326 4.556 -0.000 0.000 0.298 183 H C 1.943 177.310 175.328 0.065 0.000 1.087 183 H CA 1.582 57.656 56.048 0.043 0.000 1.330 183 H CB -0.151 29.663 29.762 0.087 0.000 1.388 183 H HN 0.271 nan 8.280 nan 0.000 0.526 184 F N -0.818 119.039 119.950 -0.153 0.000 2.163 184 F HA -0.100 4.427 4.527 -0.000 0.000 0.297 184 F C 2.136 177.947 175.800 0.018 0.000 1.094 184 F CA 0.715 58.615 58.000 -0.167 0.000 1.290 184 F CB 0.009 38.812 39.000 -0.329 0.000 1.017 184 F HN 0.280 nan 8.300 nan 0.000 0.483 185 L N 0.398 121.800 121.223 0.299 0.000 2.007 185 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 185 L C 2.040 179.049 176.870 0.231 0.000 1.073 185 L CA 1.659 56.665 54.840 0.276 0.000 0.744 185 L CB -0.982 41.147 42.059 0.117 0.000 0.898 185 L HN 0.139 nan 8.230 nan 0.000 0.435 186 L N -0.091 121.186 121.223 0.089 0.000 2.051 186 L HA -0.232 4.108 4.340 -0.000 0.000 0.214 186 L C -0.122 176.723 176.870 -0.042 0.000 1.076 186 L CA 1.720 56.574 54.840 0.023 0.000 0.758 186 L CB -2.167 39.886 42.059 -0.009 0.000 0.890 186 L HN 0.270 nan 8.230 nan 0.000 0.433 187 P HA -0.198 nan 4.420 nan 0.000 0.217 187 P C 1.430 178.533 177.300 -0.327 0.000 1.148 187 P CA 1.603 64.518 63.100 -0.309 0.000 0.828 187 P CB -0.059 31.342 31.700 -0.499 0.000 0.783 188 F N -0.741 119.190 119.950 -0.032 0.000 2.325 188 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 188 F C 2.395 178.191 175.800 -0.007 0.000 1.090 188 F CA 0.937 58.932 58.000 -0.008 0.000 1.392 188 F CB -1.120 37.889 39.000 0.015 0.000 1.053 188 F HN -0.117 nan 8.300 nan 0.000 0.521 189 A N 0.328 123.226 122.820 0.129 0.000 1.969 189 A HA -0.086 4.233 4.320 -0.000 0.000 0.218 189 A C 2.206 179.806 177.584 0.027 0.000 1.169 189 A CA 1.190 53.273 52.037 0.076 0.000 0.635 189 A CB -0.915 18.120 19.000 0.057 0.000 0.810 189 A HN 0.382 nan 8.150 nan 0.000 0.445 190 I N -0.283 120.274 120.570 -0.021 0.000 2.179 190 I HA -0.284 3.885 4.170 -0.000 0.000 0.242 190 I C 3.009 179.110 176.117 -0.027 0.000 1.088 190 I CA 1.050 62.319 61.300 -0.051 0.000 1.357 190 I CB -0.376 37.563 38.000 -0.101 0.000 1.051 190 I HN 0.368 nan 8.210 nan 0.000 0.409 191 A N 0.996 123.798 122.820 -0.030 0.000 1.865 191 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 191 A C 2.437 180.037 177.584 0.027 0.000 1.191 191 A CA 2.088 54.121 52.037 -0.007 0.000 0.623 191 A CB -1.539 17.458 19.000 -0.006 0.000 0.826 191 A HN 0.464 nan 8.150 nan 0.000 0.444 192 G N 0.029 108.861 108.800 0.052 0.000 2.459 192 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 192 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 192 G C 1.488 176.413 174.900 0.041 0.000 1.183 192 G CA 1.194 46.324 45.100 0.051 0.000 0.776 192 G HN 0.494 nan 8.290 nan 0.000 0.552 193 I N 1.029 121.623 120.570 0.040 0.000 2.567 193 I HA -0.141 4.029 4.170 -0.000 0.000 0.257 193 I C 2.840 178.993 176.117 0.060 0.000 1.184 193 I CA 1.088 62.419 61.300 0.052 0.000 1.451 193 I CB -0.320 37.702 38.000 0.036 0.000 1.089 193 I HN 0.093 nan 8.210 nan 0.000 0.441 194 T N 1.258 115.833 114.554 0.034 0.000 2.746 194 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 194 T C 1.981 176.733 174.700 0.086 0.000 1.039 194 T CA 1.114 63.248 62.100 0.056 0.000 1.142 194 T CB -0.069 68.812 68.868 0.022 0.000 0.866 194 T HN 0.132 nan 8.240 nan 0.000 0.444 195 I N 1.538 122.131 120.570 0.038 0.000 2.208 195 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 195 I C 2.287 178.394 176.117 -0.017 0.000 1.097 195 I CA 1.155 62.454 61.300 -0.002 0.000 1.363 195 I CB -1.193 36.801 38.000 -0.010 0.000 1.051 195 I HN 0.237 nan 8.210 nan 0.000 0.413 196 I N 0.090 120.676 120.570 0.027 0.000 2.226 196 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 196 I C 2.614 178.824 176.117 0.155 0.000 1.100 196 I CA 1.498 62.810 61.300 0.019 0.000 1.374 196 I CB -1.776 36.297 38.000 0.122 0.000 1.057 196 I HN 0.291 nan 8.210 nan 0.000 0.413 197 H N 1.642 120.775 119.070 0.105 0.000 2.267 197 H HA -0.116 4.440 4.556 -0.000 0.000 0.297 197 H C 2.204 177.567 175.328 0.059 0.000 1.080 197 H CA 1.860 57.994 56.048 0.144 0.000 1.278 197 H CB -0.366 29.449 29.762 0.088 0.000 1.365 197 H HN 0.193 nan 8.280 nan 0.000 0.489 198 L N -0.676 120.528 121.223 -0.032 0.000 2.275 198 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 198 L C 2.382 178.933 176.870 -0.533 0.000 1.119 198 L CA 1.376 56.025 54.840 -0.318 0.000 0.790 198 L CB -0.425 41.465 42.059 -0.281 0.000 0.919 198 L HN 0.361 nan 8.230 nan 0.000 0.443 199 T N -0.445 113.925 114.554 -0.306 0.000 2.770 199 T HA -0.111 4.239 4.350 -0.000 0.000 0.263 199 T C 1.614 176.169 174.700 -0.241 0.000 1.039 199 T CA 1.262 63.173 62.100 -0.315 0.000 1.142 199 T CB -0.198 68.478 68.868 -0.319 0.000 0.868 199 T HN 0.082 nan 8.240 nan 0.000 0.435 200 F N 1.043 120.924 119.950 -0.114 0.000 2.134 200 F HA 0.030 4.557 4.527 -0.000 0.000 0.299 200 F C 2.084 177.797 175.800 -0.145 0.000 1.097 200 F CA 0.354 58.304 58.000 -0.083 0.000 1.264 200 F CB -0.879 38.105 39.000 -0.028 0.000 1.001 200 F HN 0.066 nan 8.300 nan 0.000 0.479 201 L N 0.027 121.242 121.223 -0.014 0.000 2.013 201 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 201 L C 2.212 179.066 176.870 -0.026 0.000 1.073 201 L CA 2.126 56.899 54.840 -0.111 0.000 0.753 201 L CB -1.104 40.873 42.059 -0.135 0.000 0.890 201 L HN 0.281 nan 8.230 nan 0.000 0.432 202 H N -1.252 117.769 119.070 -0.082 0.000 2.545 202 H HA -0.063 4.493 4.556 -0.000 0.000 0.282 202 H C 1.624 176.907 175.328 -0.075 0.000 1.020 202 H CA 0.350 56.353 56.048 -0.075 0.000 1.243 202 H CB 0.273 30.000 29.762 -0.059 0.000 1.377 202 H HN 0.418 nan 8.280 nan 0.000 0.581 203 E N 0.485 120.707 120.200 0.037 0.000 2.204 203 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 203 E C 1.941 178.520 176.600 -0.035 0.000 0.990 203 E CA 1.330 57.736 56.400 0.009 0.000 0.821 203 E CB 0.163 29.883 29.700 0.032 0.000 0.750 203 E HN 0.562 nan 8.360 nan 0.000 0.477 204 S N -1.998 113.631 115.700 -0.118 0.000 2.649 204 S HA 0.395 4.865 4.470 -0.000 0.000 0.246 204 S C 0.959 175.494 174.600 -0.109 0.000 1.057 204 S CA 0.260 58.366 58.200 -0.156 0.000 1.051 204 S CB 1.086 64.052 63.200 -0.389 0.000 1.018 204 S HN 0.320 nan 8.310 nan 0.000 0.569 205 G N 1.594 110.346 108.800 -0.081 0.000 2.860 205 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.553 205 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.553 205 G C -0.339 174.586 174.900 0.040 0.000 1.439 205 G CA -0.461 44.637 45.100 -0.003 0.000 0.879 205 G HN 0.753 nan 8.290 nan 0.000 0.545 206 S N -0.191 115.582 115.700 0.122 0.000 2.584 206 S HA 0.324 4.794 4.470 -0.000 0.000 0.270 206 S C 1.030 175.805 174.600 0.292 0.000 1.346 206 S CA 0.184 58.539 58.200 0.259 0.000 1.018 206 S CB 1.039 64.351 63.200 0.187 0.000 0.899 206 S HN 0.856 nan 8.310 nan 0.000 0.542 207 N N 0.634 119.597 118.700 0.438 0.000 2.476 207 N HA 0.317 5.057 4.740 -0.000 0.000 0.287 207 N C -0.661 174.883 175.510 0.056 0.000 1.262 207 N CA -0.545 52.659 53.050 0.256 0.000 0.980 207 N CB 0.547 39.138 38.487 0.173 0.000 1.163 207 N HN 0.817 nan 8.380 nan 0.000 0.592 208 N N -1.764 116.892 118.700 -0.072 0.000 2.708 208 N HA 0.368 5.108 4.740 -0.000 0.000 0.257 208 N C -2.568 172.769 175.510 -0.289 0.000 1.373 208 N CA -1.146 51.602 53.050 -0.504 0.000 0.843 208 N CB 1.979 40.237 38.487 -0.382 0.000 1.503 208 N HN 0.178 nan 8.380 nan 0.000 0.504 209 P HA -0.188 nan 4.420 nan 0.000 0.217 209 P C 0.896 178.254 177.300 0.097 0.000 1.148 209 P CA 1.354 64.403 63.100 -0.085 0.000 0.834 209 P CB 0.225 31.877 31.700 -0.081 0.000 0.783 210 L N -2.110 119.109 121.223 -0.007 0.000 2.492 210 L HA 0.164 4.504 4.340 -0.000 0.000 0.223 210 L C 1.692 178.584 176.870 0.037 0.000 1.132 210 L CA 0.767 55.606 54.840 -0.001 0.000 0.850 210 L CB -1.206 40.912 42.059 0.098 0.000 0.966 210 L HN 0.104 nan 8.230 nan 0.000 0.454 211 G N 1.939 110.758 108.800 0.030 0.000 2.203 211 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.263 211 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.263 211 G C 0.263 175.179 174.900 0.026 0.000 1.012 211 G CA 0.808 45.918 45.100 0.016 0.000 0.749 211 G HN 0.529 nan 8.290 nan 0.000 0.512 212 I N -2.984 117.611 120.570 0.041 0.000 2.846 212 I HA 0.811 4.981 4.170 -0.000 0.000 0.307 212 I C 0.539 176.670 176.117 0.023 0.000 1.053 212 I CA -0.911 60.415 61.300 0.044 0.000 1.050 212 I CB 1.941 39.985 38.000 0.074 0.000 1.239 212 I HN 0.090 nan 8.210 nan 0.000 0.439 213 S N 2.100 117.814 115.700 0.023 0.000 2.593 213 S HA 0.014 4.484 4.470 -0.000 0.000 0.300 213 S C 0.983 175.590 174.600 0.011 0.000 1.267 213 S CA 0.324 58.536 58.200 0.021 0.000 1.065 213 S CB 0.114 63.327 63.200 0.022 0.000 0.807 213 S HN 0.834 nan 8.310 nan 0.000 0.499 214 S N 2.674 118.377 115.700 0.005 0.000 2.593 214 S HA 0.199 4.669 4.470 -0.000 0.000 0.236 214 S C 0.613 175.211 174.600 -0.002 0.000 0.991 214 S CA -0.494 57.700 58.200 -0.009 0.000 0.963 214 S CB 0.209 63.389 63.200 -0.034 0.000 0.865 214 S HN 0.708 nan 8.310 nan 0.000 0.488 215 D N 3.097 123.501 120.400 0.007 0.000 2.221 215 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 215 D C 1.950 178.253 176.300 0.005 0.000 0.982 215 D CA 1.577 55.583 54.000 0.009 0.000 0.857 215 D CB -0.210 40.598 40.800 0.014 0.000 0.934 215 D HN 0.662 nan 8.370 nan 0.000 0.475 216 S N -0.853 114.848 115.700 0.002 0.000 2.522 216 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 216 S C 0.742 175.337 174.600 -0.009 0.000 0.986 216 S CA 0.188 58.388 58.200 -0.001 0.000 0.929 216 S CB 0.491 63.691 63.200 -0.001 0.000 0.769 216 S HN -0.041 nan 8.310 nan 0.000 0.529 217 D N 1.048 121.440 120.400 -0.013 0.000 2.849 217 D HA 0.345 4.985 4.640 -0.000 0.000 0.314 217 D C -0.880 175.404 176.300 -0.027 0.000 1.210 217 D CA -0.230 53.754 54.000 -0.026 0.000 0.756 217 D CB 0.292 41.070 40.800 -0.037 0.000 1.222 217 D HN 0.205 nan 8.370 nan 0.000 0.521 218 K N 0.470 120.864 120.400 -0.009 0.000 2.095 218 K HA 0.703 5.023 4.320 -0.000 0.000 0.252 218 K C 0.230 176.841 176.600 0.018 0.000 0.977 218 K CA -0.872 55.421 56.287 0.010 0.000 0.900 218 K CB 2.004 34.519 32.500 0.025 0.000 1.060 218 K HN 0.294 nan 8.250 nan 0.000 0.449 219 I N -1.666 118.941 120.570 0.061 0.000 2.865 219 I HA 0.470 4.640 4.170 -0.000 0.000 0.302 219 I C -2.709 173.542 176.117 0.223 0.000 1.140 219 I CA -2.987 58.372 61.300 0.097 0.000 1.021 219 I CB 2.273 40.227 38.000 -0.077 0.000 1.233 219 I HN 0.375 nan 8.210 nan 0.000 0.427 220 P HA -0.029 nan 4.420 nan 0.000 0.268 220 P C 0.421 177.927 177.300 0.344 0.000 1.204 220 P CA 0.127 63.381 63.100 0.258 0.000 0.768 220 P CB 0.760 32.570 31.700 0.184 0.000 0.842 221 F N 3.128 123.224 119.950 0.243 0.000 2.154 221 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 221 F C 1.197 177.169 175.800 0.286 0.000 1.087 221 F CA 1.569 59.760 58.000 0.318 0.000 1.274 221 F CB -0.435 38.691 39.000 0.209 0.000 1.009 221 F HN 0.420 nan 8.300 nan 0.000 0.485 222 H N 1.235 120.423 119.070 0.197 0.000 2.459 222 H HA 0.313 4.869 4.556 -0.000 0.000 0.332 222 H C -2.020 173.253 175.328 -0.093 0.000 1.094 222 H CA -2.690 53.383 56.048 0.041 0.000 1.224 222 H CB 1.554 31.404 29.762 0.147 0.000 1.449 222 H HN -0.127 nan 8.280 nan 0.000 0.484 223 P HA -0.008 nan 4.420 nan 0.000 0.267 223 P C 0.418 177.481 177.300 -0.396 0.000 1.289 223 P CA 0.303 62.961 63.100 -0.736 0.000 0.866 223 P CB 0.187 31.452 31.700 -0.726 0.000 1.309 224 Y N -0.144 119.967 120.300 -0.316 0.000 2.070 224 Y HA -0.220 4.330 4.550 -0.000 0.000 0.280 224 Y C 2.201 177.710 175.900 -0.652 0.000 1.148 224 Y CA 1.627 59.423 58.100 -0.506 0.000 1.125 224 Y CB -1.129 36.939 38.460 -0.653 0.000 0.975 224 Y HN -0.081 nan 8.280 nan 0.000 0.492 225 Y N -0.809 119.309 120.300 -0.303 0.000 2.517 225 Y HA -0.096 4.454 4.550 -0.000 0.000 0.281 225 Y C 2.547 178.083 175.900 -0.607 0.000 1.125 225 Y CA 0.410 58.210 58.100 -0.500 0.000 1.283 225 Y CB -0.154 37.928 38.460 -0.629 0.000 1.042 225 Y HN 0.121 nan 8.280 nan 0.000 0.547 226 S N -0.299 115.078 115.700 -0.537 0.000 2.355 226 S HA -0.192 4.278 4.470 -0.000 0.000 0.222 226 S C 1.739 176.276 174.600 -0.105 0.000 1.031 226 S CA 1.008 59.115 58.200 -0.154 0.000 0.993 226 S CB -1.026 62.240 63.200 0.111 0.000 0.859 226 S HN 0.319 nan 8.310 nan 0.000 0.453 227 F N 2.269 122.150 119.950 -0.115 0.000 2.146 227 F HA 0.099 4.626 4.527 -0.000 0.000 0.298 227 F C 2.653 178.410 175.800 -0.071 0.000 1.096 227 F CA 1.461 59.409 58.000 -0.087 0.000 1.275 227 F CB -0.252 38.667 39.000 -0.136 0.000 1.008 227 F HN 0.155 nan 8.300 nan 0.000 0.480 228 K N 0.206 120.657 120.400 0.086 0.000 2.057 228 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 228 K C 1.608 178.244 176.600 0.060 0.000 1.049 228 K CA 1.869 58.191 56.287 0.058 0.000 0.931 228 K CB -0.157 32.372 32.500 0.049 0.000 0.714 228 K HN 0.081 nan 8.250 nan 0.000 0.440 229 D N 0.666 121.107 120.400 0.067 0.000 2.117 229 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 229 D C 1.815 178.134 176.300 0.032 0.000 0.982 229 D CA 1.035 55.078 54.000 0.072 0.000 0.828 229 D CB -0.048 40.841 40.800 0.148 0.000 0.967 229 D HN 0.262 nan 8.370 nan 0.000 0.464 230 I N 0.317 120.890 120.570 0.005 0.000 2.361 230 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 230 I C 2.201 178.320 176.117 0.003 0.000 1.133 230 I CA 0.384 61.672 61.300 -0.020 0.000 1.413 230 I CB -0.063 37.881 38.000 -0.094 0.000 1.073 230 I HN 0.044 nan 8.210 nan 0.000 0.424 231 L N 1.170 122.406 121.223 0.020 0.000 2.027 231 L HA -0.012 4.328 4.340 -0.000 0.000 0.206 231 L C 2.365 179.246 176.870 0.018 0.000 1.074 231 L CA 2.216 57.073 54.840 0.029 0.000 0.745 231 L CB -1.363 40.721 42.059 0.041 0.000 0.898 231 L HN 0.150 nan 8.230 nan 0.000 0.433 232 G N -0.274 108.526 108.800 -0.000 0.000 2.450 232 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 232 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 232 G C 1.573 176.479 174.900 0.011 0.000 1.130 232 G CA 1.005 46.085 45.100 -0.033 0.000 0.760 232 G HN 0.429 nan 8.290 nan 0.000 0.557 233 L N 1.698 122.938 121.223 0.029 0.000 1.994 233 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 233 L C 3.124 180.044 176.870 0.083 0.000 1.071 233 L CA 2.991 57.870 54.840 0.065 0.000 0.745 233 L CB -1.243 40.837 42.059 0.035 0.000 0.892 233 L HN 0.338 nan 8.230 nan 0.000 0.431 234 T N -2.889 111.698 114.554 0.055 0.000 2.915 234 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 234 T C 2.034 176.784 174.700 0.083 0.000 1.071 234 T CA 1.439 63.575 62.100 0.059 0.000 1.132 234 T CB -0.672 68.219 68.868 0.038 0.000 0.878 234 T HN 0.392 nan 8.240 nan 0.000 0.479 235 L N -0.408 120.864 121.223 0.081 0.000 2.072 235 L HA 0.078 4.418 4.340 -0.000 0.000 0.205 235 L C 2.942 179.903 176.870 0.151 0.000 1.079 235 L CA 1.004 55.898 54.840 0.090 0.000 0.752 235 L CB -0.439 41.653 42.059 0.054 0.000 0.906 235 L HN 0.253 nan 8.230 nan 0.000 0.436 236 M N -1.088 118.639 119.600 0.211 0.000 2.447 236 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 236 M C 2.130 178.714 176.300 0.472 0.000 1.095 236 M CA 1.036 56.569 55.300 0.389 0.000 1.125 236 M CB -0.633 32.270 32.600 0.505 0.000 1.389 236 M HN 0.198 nan 8.290 nan 0.000 0.459 237 L N 0.340 121.730 121.223 0.278 0.000 2.275 237 L HA -0.077 4.263 4.340 -0.000 0.000 0.215 237 L C 2.157 179.138 176.870 0.184 0.000 1.119 237 L CA 1.607 56.565 54.840 0.196 0.000 0.790 237 L CB -0.768 41.348 42.059 0.096 0.000 0.919 237 L HN 0.228 nan 8.230 nan 0.000 0.443 238 T N 0.219 114.876 114.554 0.172 0.000 2.668 238 T HA -0.076 4.274 4.350 -0.000 0.000 0.262 238 T C -0.388 174.421 174.700 0.182 0.000 1.045 238 T CA 1.731 63.917 62.100 0.143 0.000 1.152 238 T CB -0.967 67.974 68.868 0.122 0.000 0.864 238 T HN 0.223 nan 8.240 nan 0.000 0.419 239 P HA -0.086 nan 4.420 nan 0.000 0.215 239 P C 1.345 178.832 177.300 0.312 0.000 1.157 239 P CA 0.975 64.223 63.100 0.246 0.000 0.874 239 P CB -0.203 31.649 31.700 0.254 0.000 0.790 240 F N 0.216 120.280 119.950 0.190 0.000 2.043 240 F HA -0.261 4.266 4.527 -0.000 0.000 0.297 240 F C 1.920 177.766 175.800 0.077 0.000 1.121 240 F CA 1.377 59.456 58.000 0.133 0.000 1.199 240 F CB -0.551 38.415 39.000 -0.056 0.000 0.968 240 F HN -0.239 nan 8.300 nan 0.000 0.478 241 L N -0.268 120.869 121.223 -0.143 0.000 2.093 241 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 241 L C 2.355 179.186 176.870 -0.066 0.000 1.085 241 L CA 1.591 56.265 54.840 -0.276 0.000 0.755 241 L CB -1.151 40.789 42.059 -0.197 0.000 0.904 241 L HN 0.233 nan 8.230 nan 0.000 0.435 242 T N 0.414 115.033 114.554 0.108 0.000 2.708 242 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 242 T C 1.832 176.690 174.700 0.264 0.000 1.037 242 T CA 1.361 63.632 62.100 0.286 0.000 1.146 242 T CB -0.217 68.817 68.868 0.277 0.000 0.865 242 T HN 0.110 nan 8.240 nan 0.000 0.435 243 L N 1.465 122.809 121.223 0.202 0.000 1.976 243 L HA 0.069 4.409 4.340 -0.000 0.000 0.209 243 L C 2.680 179.642 176.870 0.153 0.000 1.071 243 L CA 2.109 57.070 54.840 0.202 0.000 0.746 243 L CB -1.119 41.085 42.059 0.242 0.000 0.890 243 L HN 0.224 nan 8.230 nan 0.000 0.432 244 A N -0.904 121.964 122.820 0.081 0.000 1.940 244 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 244 A C 2.235 179.822 177.584 0.004 0.000 1.176 244 A CA 2.145 54.198 52.037 0.026 0.000 0.631 244 A CB -0.804 18.100 19.000 -0.160 0.000 0.814 244 A HN 0.531 nan 8.150 nan 0.000 0.446 245 L N -3.118 118.044 121.223 -0.100 0.000 2.416 245 L HA 0.168 4.508 4.340 -0.000 0.000 0.216 245 L C 1.540 178.176 176.870 -0.389 0.000 1.098 245 L CA 0.467 55.152 54.840 -0.258 0.000 0.840 245 L CB 0.032 41.804 42.059 -0.478 0.000 0.981 245 L HN 0.440 nan 8.230 nan 0.000 0.462 246 F N -2.367 117.624 119.950 0.069 0.000 2.746 246 F HA 0.180 4.707 4.527 -0.000 0.000 0.313 246 F C 1.250 177.087 175.800 0.061 0.000 1.095 246 F CA -0.047 57.986 58.000 0.056 0.000 1.224 246 F CB 0.903 39.931 39.000 0.046 0.000 1.060 246 F HN -0.194 nan 8.300 nan 0.000 0.584 247 S N -0.099 115.734 115.700 0.222 0.000 2.593 247 S HA 0.253 4.723 4.470 -0.000 0.000 0.178 247 S C -2.126 172.575 174.600 0.169 0.000 1.114 247 S CA -0.881 57.425 58.200 0.178 0.000 1.199 247 S CB -0.118 63.185 63.200 0.173 0.000 1.564 247 S HN -0.163 nan 8.310 nan 0.000 0.407 248 P HA -0.072 nan 4.420 nan 0.000 0.217 248 P C 0.627 178.058 177.300 0.218 0.000 1.148 248 P CA 1.286 64.499 63.100 0.188 0.000 0.834 248 P CB 0.064 31.876 31.700 0.186 0.000 0.783 249 N N -1.617 117.207 118.700 0.206 0.000 2.214 249 N HA 0.075 4.815 4.740 -0.000 0.000 0.214 249 N C 1.265 176.896 175.510 0.202 0.000 1.132 249 N CA -0.197 52.995 53.050 0.237 0.000 0.856 249 N CB -0.113 38.523 38.487 0.249 0.000 1.020 249 N HN 0.084 nan 8.380 nan 0.000 0.509 250 L N 0.742 122.071 121.223 0.177 0.000 2.042 250 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 250 L C 1.613 178.581 176.870 0.163 0.000 1.076 250 L CA 1.711 56.640 54.840 0.149 0.000 0.749 250 L CB -0.176 41.963 42.059 0.132 0.000 0.893 250 L HN 0.117 nan 8.230 nan 0.000 0.432 251 L N -1.121 120.223 121.223 0.201 0.000 2.529 251 L HA 0.249 4.589 4.340 -0.000 0.000 0.223 251 L C 1.264 178.282 176.870 0.247 0.000 1.113 251 L CA 0.068 55.049 54.840 0.234 0.000 0.861 251 L CB -0.718 41.524 42.059 0.306 0.000 1.012 251 L HN 0.319 nan 8.230 nan 0.000 0.461 252 G N -0.927 108.023 108.800 0.250 0.000 2.477 252 G HA2 0.169 4.129 3.960 -0.000 0.000 0.304 252 G HA3 0.169 4.129 3.960 -0.000 0.000 0.304 252 G C -1.244 173.805 174.900 0.250 0.000 1.175 252 G CA -0.331 44.924 45.100 0.257 0.000 0.907 252 G HN -0.117 nan 8.290 nan 0.000 0.509 253 D N 1.039 121.588 120.400 0.248 0.000 2.280 253 D HA 0.211 4.850 4.640 -0.000 0.000 0.243 253 D C -0.963 175.516 176.300 0.300 0.000 1.129 253 D CA -1.925 52.214 54.000 0.233 0.000 0.848 253 D CB 2.078 43.002 40.800 0.207 0.000 1.107 253 D HN 0.038 nan 8.370 nan 0.000 0.471 254 P HA -0.194 nan 4.420 nan 0.000 0.220 254 P C 0.965 178.491 177.300 0.376 0.000 1.144 254 P CA 0.819 64.142 63.100 0.372 0.000 0.800 254 P CB 0.531 32.346 31.700 0.192 0.000 0.772 255 E N 0.299 120.656 120.200 0.263 0.000 2.265 255 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 255 E C 1.589 178.324 176.600 0.225 0.000 0.996 255 E CA 0.764 57.293 56.400 0.216 0.000 0.832 255 E CB -0.847 28.959 29.700 0.177 0.000 0.756 255 E HN 0.040 nan 8.360 nan 0.000 0.491 256 N N -0.938 117.899 118.700 0.227 0.000 2.449 256 N HA 0.028 4.768 4.740 -0.000 0.000 0.191 256 N C -0.419 175.143 175.510 0.087 0.000 1.161 256 N CA 0.183 53.300 53.050 0.113 0.000 0.863 256 N CB 0.002 38.493 38.487 0.007 0.000 0.980 256 N HN 0.138 nan 8.380 nan 0.000 0.458 257 F N -0.855 119.237 119.950 0.238 0.000 2.641 257 F HA 0.283 4.810 4.527 -0.000 0.000 0.302 257 F C 0.247 176.232 175.800 0.309 0.000 1.098 257 F CA 0.010 58.200 58.000 0.316 0.000 1.318 257 F CB 0.648 39.769 39.000 0.202 0.000 1.035 257 F HN -0.253 nan 8.300 nan 0.000 0.551 258 T N 1.505 116.232 114.554 0.288 0.000 2.815 258 T HA 0.287 4.636 4.350 -0.000 0.000 0.289 258 T C -2.595 171.972 174.700 -0.222 0.000 1.000 258 T CA -1.782 60.332 62.100 0.023 0.000 0.958 258 T CB 1.669 70.569 68.868 0.054 0.000 0.944 258 T HN -0.311 nan 8.240 nan 0.000 0.442 259 P HA 0.088 nan 4.420 nan 0.000 0.261 259 P C -0.266 176.832 177.300 -0.336 0.000 1.173 259 P CA -0.069 62.618 63.100 -0.689 0.000 0.760 259 P CB 0.243 31.533 31.700 -0.684 0.000 0.783 260 A N 3.627 126.238 122.820 -0.348 0.000 2.603 260 A HA 0.000 4.320 4.320 -0.000 0.000 0.235 260 A C 0.630 177.945 177.584 -0.449 0.000 1.035 260 A CA 0.608 52.347 52.037 -0.496 0.000 0.755 260 A CB -0.543 17.849 19.000 -1.013 0.000 0.954 260 A HN 0.584 nan 8.150 nan 0.000 0.511 261 N N 3.140 121.621 118.700 -0.365 0.000 2.531 261 N HA 0.368 5.108 4.740 -0.000 0.000 0.268 261 N C -2.460 172.898 175.510 -0.255 0.000 1.023 261 N CA -2.110 50.796 53.050 -0.239 0.000 0.896 261 N CB 1.890 40.343 38.487 -0.058 0.000 1.233 261 N HN 0.101 nan 8.380 nan 0.000 0.512 262 P HA -0.026 nan 4.420 nan 0.000 0.219 262 P C 1.045 178.442 177.300 0.160 0.000 1.146 262 P CA 1.051 63.923 63.100 -0.380 0.000 0.808 262 P CB 0.458 31.975 31.700 -0.306 0.000 0.779 263 L N -2.644 118.648 121.223 0.115 0.000 2.477 263 L HA 0.091 4.431 4.340 -0.000 0.000 0.220 263 L C 0.383 177.317 176.870 0.108 0.000 1.106 263 L CA 0.147 55.064 54.840 0.129 0.000 0.851 263 L CB 0.148 42.233 42.059 0.044 0.000 0.994 263 L HN -0.264 nan 8.230 nan 0.000 0.462 264 V N -0.300 119.683 119.914 0.115 0.000 2.378 264 V HA 0.287 4.406 4.120 -0.000 0.000 0.288 264 V C -0.076 175.879 176.094 -0.233 0.000 1.016 264 V CA -0.467 61.810 62.300 -0.039 0.000 0.840 264 V CB 1.511 33.315 31.823 -0.031 0.000 0.994 264 V HN 0.006 nan 8.190 nan 0.000 0.431 265 T N 7.261 121.444 114.554 -0.618 0.000 2.799 265 T HA 0.420 4.770 4.350 -0.000 0.000 0.286 265 T C -2.421 171.910 174.700 -0.616 0.000 0.973 265 T CA -1.045 60.310 62.100 -1.242 0.000 1.035 265 T CB 1.524 69.611 68.868 -1.301 0.000 0.932 265 T HN 0.425 nan 8.240 nan 0.000 0.469 266 P HA 0.134 nan 4.420 nan 0.000 0.266 266 P C -1.820 175.356 177.300 -0.206 0.000 1.195 266 P CA -1.109 61.866 63.100 -0.208 0.000 0.768 266 P CB 0.156 31.815 31.700 -0.068 0.000 0.838 267 P HA -0.141 nan 4.420 nan 0.000 0.215 267 P C -0.301 176.714 177.300 -0.476 0.000 1.157 267 P CA 1.557 64.491 63.100 -0.277 0.000 0.874 267 P CB -0.001 31.611 31.700 -0.147 0.000 0.790 268 H N -1.651 117.413 119.070 -0.010 0.000 2.791 268 H HA 0.344 4.900 4.556 -0.000 0.000 0.272 268 H C -0.286 175.057 175.328 0.024 0.000 1.188 268 H CA -0.521 55.534 56.048 0.013 0.000 1.436 268 H CB -0.184 29.592 29.762 0.023 0.000 1.467 268 H HN -0.004 nan 8.280 nan 0.000 0.500 269 I N 3.673 124.290 120.570 0.079 0.000 2.494 269 I HA 0.023 4.193 4.170 -0.000 0.000 0.289 269 I C 0.043 176.202 176.117 0.070 0.000 1.106 269 I CA 0.346 61.694 61.300 0.080 0.000 1.369 269 I CB 0.012 38.059 38.000 0.078 0.000 1.410 269 I HN 0.470 nan 8.210 nan 0.000 0.523 270 K N 9.740 130.160 120.400 0.032 0.000 2.471 270 K HA 0.571 4.891 4.320 -0.000 0.000 0.252 270 K C -2.772 173.755 176.600 -0.122 0.000 0.938 270 K CA -1.518 54.744 56.287 -0.042 0.000 0.796 270 K CB 2.193 34.708 32.500 0.024 0.000 1.161 270 K HN 0.168 nan 8.250 nan 0.000 0.425 271 P HA 0.076 nan 4.420 nan 0.000 0.274 271 P C -0.687 176.432 177.300 -0.301 0.000 1.256 271 P CA -0.309 62.616 63.100 -0.292 0.000 0.795 271 P CB 0.578 32.131 31.700 -0.246 0.000 1.038 272 E N 0.633 120.519 120.200 -0.523 0.000 2.436 272 E HA -0.080 4.270 4.350 -0.000 0.000 0.262 272 E C 1.590 177.810 176.600 -0.633 0.000 1.063 272 E CA 0.064 56.058 56.400 -0.675 0.000 0.944 272 E CB 0.176 29.133 29.700 -1.239 0.000 0.950 272 E HN 0.655 nan 8.360 nan 0.000 0.444 273 W N 4.316 125.401 121.300 -0.358 0.000 2.308 273 W HA -0.292 4.368 4.660 -0.000 0.000 0.301 273 W C 1.256 177.737 176.519 -0.063 0.000 1.220 273 W CA 1.341 58.604 57.345 -0.136 0.000 1.240 273 W CB -1.043 28.431 29.460 0.024 0.000 1.142 273 W HN 0.618 nan 8.180 nan 0.000 0.521 274 Y N -2.131 117.453 120.300 -1.194 0.000 2.578 274 Y HA 0.169 4.718 4.550 -0.000 0.000 0.297 274 Y C 1.662 177.391 175.900 -0.286 0.000 1.176 274 Y CA 0.183 57.682 58.100 -1.002 0.000 1.315 274 Y CB -1.768 35.638 38.460 -1.756 0.000 1.031 274 Y HN -0.046 nan 8.280 nan 0.000 0.524 275 F N -0.128 119.510 119.950 -0.520 0.000 2.728 275 F HA 0.311 4.838 4.527 -0.000 0.000 0.314 275 F C 1.342 176.920 175.800 -0.369 0.000 1.094 275 F CA -0.680 57.071 58.000 -0.416 0.000 1.217 275 F CB -0.042 38.670 39.000 -0.480 0.000 1.056 275 F HN 0.024 nan 8.300 nan 0.000 0.577 276 L N 0.149 121.191 121.223 -0.302 0.000 1.990 276 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 276 L C 2.644 179.337 176.870 -0.295 0.000 1.072 276 L CA 2.333 57.039 54.840 -0.223 0.000 0.755 276 L CB -1.183 40.869 42.059 -0.013 0.000 0.889 276 L HN 0.368 nan 8.230 nan 0.000 0.432 277 F N 0.281 120.090 119.950 -0.235 0.000 2.154 277 F HA -0.192 4.335 4.527 -0.000 0.000 0.301 277 F C 2.356 177.937 175.800 -0.366 0.000 1.087 277 F CA 1.045 58.880 58.000 -0.274 0.000 1.274 277 F CB -1.025 37.804 39.000 -0.286 0.000 1.009 277 F HN -0.041 nan 8.300 nan 0.000 0.485 278 A N -0.248 121.515 122.820 -1.762 0.000 1.897 278 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 278 A C 2.165 179.231 177.584 -0.862 0.000 1.181 278 A CA 1.254 52.485 52.037 -1.345 0.000 0.620 278 A CB -1.640 16.486 19.000 -1.456 0.000 0.821 278 A HN 0.578 nan 8.150 nan 0.000 0.443 279 Y N 0.906 120.483 120.300 -1.204 0.000 2.128 279 Y HA -0.169 4.381 4.550 -0.000 0.000 0.284 279 Y C 2.707 178.358 175.900 -0.415 0.000 1.154 279 Y CA 1.030 58.683 58.100 -0.745 0.000 1.149 279 Y CB -0.747 37.346 38.460 -0.613 0.000 0.976 279 Y HN 0.321 nan 8.280 nan 0.000 0.505 280 A N 0.314 122.933 122.820 -0.334 0.000 1.892 280 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 280 A C 2.381 179.810 177.584 -0.258 0.000 1.188 280 A CA 2.262 54.127 52.037 -0.286 0.000 0.631 280 A CB -1.224 17.656 19.000 -0.200 0.000 0.822 280 A HN 0.557 nan 8.150 nan 0.000 0.447 281 I N -0.914 119.510 120.570 -0.244 0.000 2.226 281 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 281 I C 2.432 178.463 176.117 -0.142 0.000 1.100 281 I CA 1.309 62.527 61.300 -0.137 0.000 1.374 281 I CB -0.297 37.647 38.000 -0.093 0.000 1.057 281 I HN 0.446 nan 8.210 nan 0.000 0.413 282 L N 1.146 122.240 121.223 -0.214 0.000 2.081 282 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 282 L C 2.494 179.238 176.870 -0.210 0.000 1.080 282 L CA 1.889 56.618 54.840 -0.186 0.000 0.754 282 L CB -0.523 41.423 42.059 -0.188 0.000 0.893 282 L HN 0.106 nan 8.230 nan 0.000 0.433 283 R N -0.669 119.647 120.500 -0.306 0.000 2.236 283 R HA -0.003 4.337 4.340 -0.000 0.000 0.208 283 R C 2.367 178.570 176.300 -0.161 0.000 1.036 283 R CA 0.943 56.882 56.100 -0.268 0.000 1.001 283 R CB -0.418 29.657 30.300 -0.376 0.000 0.896 283 R HN 0.668 nan 8.270 nan 0.000 0.464 284 S N 1.191 116.812 115.700 -0.131 0.000 2.383 284 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 284 S C 1.146 175.712 174.600 -0.058 0.000 1.030 284 S CA 0.731 58.887 58.200 -0.074 0.000 1.002 284 S CB -0.269 62.908 63.200 -0.037 0.000 0.829 284 S HN 0.168 nan 8.310 nan 0.000 0.467 285 I N 3.950 124.481 120.570 -0.065 0.000 2.291 285 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 285 I C -1.701 174.381 176.117 -0.058 0.000 1.064 285 I CA -2.168 59.099 61.300 -0.056 0.000 1.269 285 I CB 1.368 39.332 38.000 -0.060 0.000 1.418 285 I HN 0.102 nan 8.210 nan 0.000 0.485 286 P HA -0.102 nan 4.420 nan 0.000 0.261 286 P C -0.235 177.046 177.300 -0.033 0.000 1.297 286 P CA 0.594 63.670 63.100 -0.039 0.000 0.757 286 P CB -0.032 31.651 31.700 -0.029 0.000 1.149 287 N N 0.912 119.590 118.700 -0.036 0.000 2.407 287 N HA 0.083 4.823 4.740 -0.000 0.000 0.277 287 N C 0.905 176.395 175.510 -0.033 0.000 0.995 287 N CA -0.398 52.634 53.050 -0.030 0.000 0.903 287 N CB 1.851 40.319 38.487 -0.032 0.000 1.218 287 N HN -0.214 nan 8.380 nan 0.000 0.487 288 K N 2.719 123.106 120.400 -0.022 0.000 2.001 288 K HA -0.233 4.087 4.320 -0.000 0.000 0.223 288 K C 1.728 178.308 176.600 -0.033 0.000 1.055 288 K CA 1.901 58.177 56.287 -0.019 0.000 0.965 288 K CB -0.200 32.300 32.500 -0.000 0.000 0.730 288 K HN 0.503 nan 8.250 nan 0.000 0.449 289 L N 0.804 122.007 121.223 -0.035 0.000 2.046 289 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 289 L C 2.200 179.036 176.870 -0.058 0.000 1.077 289 L CA 2.441 57.251 54.840 -0.050 0.000 0.747 289 L CB -1.067 40.961 42.059 -0.052 0.000 0.896 289 L HN 0.419 nan 8.230 nan 0.000 0.432 290 G N -1.055 107.712 108.800 -0.054 0.000 2.418 290 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 290 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 290 G C 1.506 176.366 174.900 -0.067 0.000 1.158 290 G CA 0.583 45.646 45.100 -0.062 0.000 0.771 290 G HN 0.603 nan 8.290 nan 0.000 0.545 291 G N 0.178 108.940 108.800 -0.062 0.000 2.408 291 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.217 291 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.217 291 G C 1.752 176.613 174.900 -0.065 0.000 1.150 291 G CA 1.055 46.114 45.100 -0.068 0.000 0.776 291 G HN 0.318 nan 8.290 nan 0.000 0.542 292 V N 0.886 120.759 119.914 -0.067 0.000 2.343 292 V HA -0.110 4.009 4.120 -0.000 0.000 0.247 292 V C 2.924 178.975 176.094 -0.071 0.000 1.051 292 V CA 1.427 63.678 62.300 -0.082 0.000 1.036 292 V CB -0.347 31.410 31.823 -0.111 0.000 0.654 292 V HN 0.352 nan 8.190 nan 0.000 0.451 293 L N 0.000 121.184 121.223 -0.066 0.000 2.046 293 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 293 L C 2.735 179.586 176.870 -0.031 0.000 1.077 293 L CA 1.580 56.388 54.840 -0.052 0.000 0.747 293 L CB -0.853 41.167 42.059 -0.065 0.000 0.896 293 L HN 0.358 nan 8.230 nan 0.000 0.432 294 A N 0.029 122.820 122.820 -0.047 0.000 1.908 294 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 294 A C 2.211 179.864 177.584 0.115 0.000 1.181 294 A CA 1.759 53.786 52.037 -0.017 0.000 0.627 294 A CB -0.668 18.311 19.000 -0.035 0.000 0.818 294 A HN 0.324 nan 8.150 nan 0.000 0.445 295 L N -0.191 121.055 121.223 0.037 0.000 2.017 295 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 295 L C 2.680 179.596 176.870 0.076 0.000 1.073 295 L CA 2.288 57.145 54.840 0.028 0.000 0.745 295 L CB -1.103 40.945 42.059 -0.018 0.000 0.894 295 L HN 0.346 nan 8.230 nan 0.000 0.432 296 A N -0.296 122.555 122.820 0.051 0.000 1.865 296 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 296 A C 2.455 180.131 177.584 0.155 0.000 1.191 296 A CA 2.222 54.303 52.037 0.075 0.000 0.623 296 A CB -1.353 17.665 19.000 0.029 0.000 0.826 296 A HN 0.605 nan 8.150 nan 0.000 0.444 297 A N 0.232 123.160 122.820 0.180 0.000 1.972 297 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 297 A C 2.443 180.308 177.584 0.468 0.000 1.169 297 A CA 2.284 54.493 52.037 0.287 0.000 0.635 297 A CB -0.996 18.127 19.000 0.205 0.000 0.810 297 A HN 1.131 nan 8.150 nan 0.000 0.446 298 S N -0.978 115.007 115.700 0.475 0.000 2.442 298 S HA -0.061 4.409 4.470 -0.000 0.000 0.236 298 S C 1.498 176.287 174.600 0.315 0.000 1.007 298 S CA 1.531 59.972 58.200 0.402 0.000 0.965 298 S CB -0.300 63.020 63.200 0.201 0.000 0.773 298 S HN 0.259 nan 8.310 nan 0.000 0.504 299 V N 0.774 120.841 119.914 0.254 0.000 2.908 299 V HA 0.273 4.393 4.120 -0.000 0.000 0.240 299 V C 2.166 178.353 176.094 0.156 0.000 1.117 299 V CA 0.515 62.938 62.300 0.206 0.000 1.133 299 V CB -0.382 31.548 31.823 0.178 0.000 0.857 299 V HN 0.405 nan 8.190 nan 0.000 0.478 300 L N 0.083 121.429 121.223 0.204 0.000 2.456 300 L HA -0.094 4.245 4.340 -0.000 0.000 0.224 300 L C 2.318 179.355 176.870 0.277 0.000 1.148 300 L CA 0.907 55.908 54.840 0.268 0.000 0.825 300 L CB -0.512 41.737 42.059 0.317 0.000 0.937 300 L HN 0.346 nan 8.230 nan 0.000 0.450 301 I N 0.240 120.959 120.570 0.248 0.000 2.423 301 I HA -0.279 3.890 4.170 -0.000 0.000 0.254 301 I C 2.144 178.370 176.117 0.181 0.000 1.151 301 I CA 1.498 62.935 61.300 0.228 0.000 1.421 301 I CB -0.111 38.013 38.000 0.206 0.000 1.079 301 I HN 0.163 nan 8.210 nan 0.000 0.431 302 L N -1.000 120.302 121.223 0.131 0.000 2.191 302 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 302 L C 2.203 179.231 176.870 0.262 0.000 1.103 302 L CA 1.266 56.191 54.840 0.141 0.000 0.769 302 L CB -0.699 41.331 42.059 -0.049 0.000 0.908 302 L HN 0.218 nan 8.230 nan 0.000 0.438 303 F N -0.578 119.540 119.950 0.279 0.000 2.407 303 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 303 F C 2.140 178.121 175.800 0.302 0.000 1.097 303 F CA 0.524 58.705 58.000 0.302 0.000 1.422 303 F CB 0.060 39.196 39.000 0.226 0.000 1.067 303 F HN 0.002 nan 8.300 nan 0.000 0.539 304 L N -0.596 120.868 121.223 0.402 0.000 2.375 304 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 304 L C 2.181 179.129 176.870 0.131 0.000 1.108 304 L CA -0.058 54.995 54.840 0.356 0.000 0.830 304 L CB -0.294 41.914 42.059 0.247 0.000 0.959 304 L HN 0.094 nan 8.230 nan 0.000 0.457 305 I N 0.913 121.437 120.570 -0.077 0.000 2.145 305 I HA -0.231 3.939 4.170 -0.000 0.000 0.244 305 I C -0.129 175.543 176.117 -0.741 0.000 1.075 305 I CA 1.950 62.970 61.300 -0.468 0.000 1.332 305 I CB -2.530 35.037 38.000 -0.723 0.000 1.033 305 I HN 0.187 nan 8.210 nan 0.000 0.410 306 P HA -0.147 nan 4.420 nan 0.000 0.221 306 P C 1.466 178.395 177.300 -0.619 0.000 1.145 306 P CA 1.365 64.005 63.100 -0.765 0.000 0.795 306 P CB -0.163 31.040 31.700 -0.828 0.000 0.775 307 F N -2.087 117.802 119.950 -0.102 0.000 2.765 307 F HA 0.191 4.718 4.527 -0.000 0.000 0.302 307 F C 1.493 177.270 175.800 -0.038 0.000 1.111 307 F CA 0.422 58.400 58.000 -0.037 0.000 1.359 307 F CB -0.542 38.451 39.000 -0.012 0.000 1.097 307 F HN -0.183 nan 8.300 nan 0.000 0.577 308 L N -0.760 120.474 121.223 0.018 0.000 2.872 308 L HA 0.196 4.536 4.340 -0.000 0.000 0.245 308 L C -0.273 176.577 176.870 -0.033 0.000 1.211 308 L CA -0.151 54.690 54.840 0.001 0.000 1.013 308 L CB -0.427 41.614 42.059 -0.030 0.000 1.326 308 L HN 0.035 nan 8.230 nan 0.000 0.525 309 H N 1.073 120.084 119.070 -0.098 0.000 2.705 309 H HA 0.217 4.773 4.556 -0.000 0.000 0.291 309 H C 0.701 176.012 175.328 -0.028 0.000 1.085 309 H CA -0.109 55.901 56.048 -0.063 0.000 1.357 309 H CB 0.748 30.508 29.762 -0.002 0.000 1.419 309 H HN -0.119 nan 8.280 nan 0.000 0.462 310 K N 2.610 122.824 120.400 -0.310 0.000 2.367 310 K HA 0.066 4.386 4.320 -0.000 0.000 0.195 310 K C 0.633 177.093 176.600 -0.232 0.000 1.060 310 K CA -0.043 56.140 56.287 -0.173 0.000 1.022 310 K CB 0.480 32.924 32.500 -0.092 0.000 0.894 310 K HN 0.445 nan 8.250 nan 0.000 0.540 311 S N 1.705 117.115 115.700 -0.484 0.000 2.558 311 S HA 0.014 4.484 4.470 -0.000 0.000 0.288 311 S C 1.074 175.610 174.600 -0.108 0.000 1.318 311 S CA -0.018 58.007 58.200 -0.293 0.000 1.056 311 S CB 0.536 63.525 63.200 -0.351 0.000 0.853 311 S HN -0.003 nan 8.310 nan 0.000 0.505 312 K N 2.479 122.850 120.400 -0.047 0.000 2.459 312 K HA 0.130 4.450 4.320 -0.000 0.000 0.193 312 K C 0.267 176.860 176.600 -0.011 0.000 1.030 312 K CA 0.630 56.879 56.287 -0.064 0.000 1.026 312 K CB 0.041 32.423 32.500 -0.196 0.000 0.809 312 K HN 0.667 nan 8.250 nan 0.000 0.504 313 Q N -0.009 119.818 119.800 0.044 0.000 2.309 313 Q HA 0.282 4.622 4.340 -0.000 0.000 0.264 313 Q C 0.774 176.829 176.000 0.091 0.000 1.008 313 Q CA -0.361 55.485 55.803 0.072 0.000 0.853 313 Q CB 2.382 31.186 28.738 0.111 0.000 1.314 313 Q HN -0.052 nan 8.270 nan 0.000 0.448 314 R N 0.727 121.236 120.500 0.015 0.000 2.062 314 R HA -0.060 4.280 4.340 -0.000 0.000 0.229 314 R C 0.960 177.176 176.300 -0.139 0.000 1.128 314 R CA 1.761 57.802 56.100 -0.099 0.000 0.960 314 R CB 0.077 30.268 30.300 -0.181 0.000 0.855 314 R HN 0.792 nan 8.270 nan 0.000 0.432 315 T N -3.150 111.325 114.554 -0.133 0.000 2.880 315 T HA 0.263 4.613 4.350 -0.000 0.000 0.279 315 T C 0.935 175.407 174.700 -0.380 0.000 0.990 315 T CA -0.738 61.209 62.100 -0.256 0.000 0.938 315 T CB 1.139 69.935 68.868 -0.121 0.000 1.206 315 T HN 0.094 nan 8.240 nan 0.000 0.573 316 M N 0.191 119.352 119.600 -0.732 0.000 2.371 316 M HA 0.110 4.590 4.480 -0.000 0.000 0.246 316 M C 1.808 177.756 176.300 -0.586 0.000 1.103 316 M CA -0.095 54.750 55.300 -0.758 0.000 1.010 316 M CB -0.118 31.710 32.600 -1.287 0.000 1.457 316 M HN 0.764 nan 8.290 nan 0.000 0.486 317 T N 0.604 114.839 114.554 -0.531 0.000 2.699 317 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 317 T C 0.905 175.385 174.700 -0.367 0.000 1.036 317 T CA 1.548 63.385 62.100 -0.440 0.000 1.147 317 T CB -0.266 68.201 68.868 -0.667 0.000 0.862 317 T HN 0.410 nan 8.240 nan 0.000 0.446 318 F N 0.595 120.538 119.950 -0.012 0.000 2.684 318 F HA 0.365 4.892 4.527 -0.000 0.000 0.298 318 F C 0.945 176.742 175.800 -0.004 0.000 1.120 318 F CA -0.633 57.373 58.000 0.011 0.000 1.332 318 F CB 0.336 39.349 39.000 0.021 0.000 0.986 318 F HN -0.289 nan 8.300 nan 0.000 0.524 319 R N 1.843 122.388 120.500 0.075 0.000 2.587 319 R HA 0.179 4.519 4.340 -0.000 0.000 0.283 319 R C -1.991 174.334 176.300 0.041 0.000 1.472 319 R CA -1.417 54.708 56.100 0.042 0.000 1.578 319 R CB 0.562 30.846 30.300 -0.026 0.000 1.130 319 R HN -0.029 nan 8.270 nan 0.000 0.602 320 P HA -0.215 nan 4.420 nan 0.000 0.216 320 P C 1.189 178.546 177.300 0.095 0.000 1.153 320 P CA 1.299 64.458 63.100 0.098 0.000 0.858 320 P CB 0.349 32.105 31.700 0.095 0.000 0.789 321 L N -0.404 120.862 121.223 0.071 0.000 2.046 321 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 321 L C 2.730 179.645 176.870 0.075 0.000 1.077 321 L CA 1.771 56.648 54.840 0.062 0.000 0.747 321 L CB -1.252 40.831 42.059 0.039 0.000 0.896 321 L HN 0.019 nan 8.230 nan 0.000 0.432 322 S N -0.526 115.226 115.700 0.087 0.000 2.382 322 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 322 S C 1.917 176.636 174.600 0.198 0.000 1.027 322 S CA 1.124 59.426 58.200 0.170 0.000 0.991 322 S CB -0.206 63.065 63.200 0.118 0.000 0.823 322 S HN 0.444 nan 8.310 nan 0.000 0.469 323 Q N 0.527 120.408 119.800 0.134 0.000 2.135 323 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 323 Q C 2.249 178.479 176.000 0.383 0.000 0.981 323 Q CA 1.726 57.678 55.803 0.248 0.000 0.856 323 Q CB -0.490 28.428 28.738 0.300 0.000 0.902 323 Q HN 0.520 nan 8.270 nan 0.000 0.425 324 T N 1.170 115.889 114.554 0.276 0.000 2.701 324 T HA -0.126 4.224 4.350 -0.000 0.000 0.263 324 T C 1.713 176.513 174.700 0.168 0.000 1.040 324 T CA 0.763 63.018 62.100 0.258 0.000 1.147 324 T CB -0.313 68.640 68.868 0.142 0.000 0.865 324 T HN 0.075 nan 8.240 nan 0.000 0.426 325 L N 0.792 122.043 121.223 0.047 0.000 2.081 325 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 325 L C 2.017 178.814 176.870 -0.121 0.000 1.080 325 L CA 1.526 56.266 54.840 -0.166 0.000 0.754 325 L CB -0.987 40.830 42.059 -0.403 0.000 0.893 325 L HN 0.266 nan 8.230 nan 0.000 0.433 326 F N -1.402 118.532 119.950 -0.026 0.000 2.102 326 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 326 F C 1.895 177.534 175.800 -0.270 0.000 1.105 326 F CA 1.685 59.649 58.000 -0.059 0.000 1.239 326 F CB -0.556 38.316 39.000 -0.213 0.000 0.991 326 F HN 0.097 nan 8.300 nan 0.000 0.474 327 W N 0.337 121.723 121.300 0.145 0.000 2.519 327 W HA -0.024 4.636 4.660 -0.000 0.000 0.266 327 W C 2.188 178.652 176.519 -0.092 0.000 1.253 327 W CA 0.446 57.787 57.345 -0.006 0.000 1.274 327 W CB -0.454 29.074 29.460 0.113 0.000 1.114 327 W HN 0.035 nan 8.180 nan 0.000 0.596 328 L N -0.429 120.841 121.223 0.078 0.000 2.017 328 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 328 L C 2.449 179.274 176.870 -0.075 0.000 1.073 328 L CA 0.895 55.739 54.840 0.006 0.000 0.745 328 L CB -1.026 41.008 42.059 -0.041 0.000 0.894 328 L HN 0.043 nan 8.230 nan 0.000 0.432 329 L N -0.407 120.705 121.223 -0.185 0.000 2.012 329 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 329 L C 2.391 179.125 176.870 -0.227 0.000 1.073 329 L CA 1.698 56.410 54.840 -0.214 0.000 0.748 329 L CB -0.461 41.433 42.059 -0.276 0.000 0.891 329 L HN -0.060 nan 8.230 nan 0.000 0.431 330 V N 0.043 119.750 119.914 -0.345 0.000 2.287 330 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 330 V C 2.791 178.835 176.094 -0.083 0.000 1.053 330 V CA 1.770 63.917 62.300 -0.254 0.000 1.027 330 V CB -1.478 30.234 31.823 -0.184 0.000 0.646 330 V HN 0.619 nan 8.190 nan 0.000 0.447 331 A N 0.087 122.904 122.820 -0.005 0.000 1.972 331 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 331 A C 2.175 179.764 177.584 0.008 0.000 1.169 331 A CA 1.904 53.955 52.037 0.022 0.000 0.635 331 A CB -0.759 18.269 19.000 0.047 0.000 0.810 331 A HN 0.572 nan 8.150 nan 0.000 0.446 332 N N 0.278 118.972 118.700 -0.010 0.000 2.166 332 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 332 N C 1.649 177.152 175.510 -0.011 0.000 1.019 332 N CA 1.369 54.425 53.050 0.010 0.000 0.856 332 N CB -0.287 38.211 38.487 0.018 0.000 0.993 332 N HN 0.536 nan 8.380 nan 0.000 0.426 333 L N 0.502 121.681 121.223 -0.074 0.000 2.093 333 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 333 L C 2.487 179.321 176.870 -0.059 0.000 1.085 333 L CA 0.516 55.263 54.840 -0.155 0.000 0.755 333 L CB -0.336 41.535 42.059 -0.313 0.000 0.904 333 L HN 0.186 nan 8.230 nan 0.000 0.435 334 L N -0.312 120.903 121.223 -0.014 0.000 2.012 334 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 334 L C 2.540 179.489 176.870 0.132 0.000 1.073 334 L CA 1.636 56.507 54.840 0.051 0.000 0.748 334 L CB -0.382 41.699 42.059 0.037 0.000 0.891 334 L HN 0.259 nan 8.230 nan 0.000 0.431 335 I N -0.258 120.395 120.570 0.138 0.000 2.163 335 I HA -0.369 3.801 4.170 -0.000 0.000 0.243 335 I C 2.511 178.766 176.117 0.230 0.000 1.085 335 I CA 1.436 62.898 61.300 0.271 0.000 1.347 335 I CB -0.232 37.895 38.000 0.211 0.000 1.044 335 I HN 0.250 nan 8.210 nan 0.000 0.408 336 L N -0.115 121.165 121.223 0.096 0.000 2.017 336 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 336 L C 2.658 179.554 176.870 0.044 0.000 1.073 336 L CA 1.657 56.513 54.840 0.027 0.000 0.745 336 L CB -0.972 41.080 42.059 -0.011 0.000 0.894 336 L HN 0.270 nan 8.230 nan 0.000 0.432 337 T N -1.054 113.568 114.554 0.114 0.000 2.635 337 T HA -0.284 4.066 4.350 -0.000 0.000 0.267 337 T C 1.313 176.098 174.700 0.141 0.000 1.040 337 T CA 1.953 64.139 62.100 0.144 0.000 1.156 337 T CB -0.489 68.492 68.868 0.188 0.000 0.863 337 T HN 0.562 nan 8.240 nan 0.000 0.430 338 W N 1.999 123.288 121.300 -0.017 0.000 2.335 338 W HA -0.098 4.562 4.660 -0.000 0.000 0.311 338 W C 1.692 178.132 176.519 -0.131 0.000 1.213 338 W CA 0.547 57.858 57.345 -0.057 0.000 1.274 338 W CB -0.648 28.784 29.460 -0.046 0.000 1.148 338 W HN 0.069 nan 8.180 nan 0.000 0.498 339 I N 1.433 121.727 120.570 -0.460 0.000 2.286 339 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 339 I C 2.502 178.328 176.117 -0.486 0.000 1.115 339 I CA 1.890 62.737 61.300 -0.755 0.000 1.392 339 I CB -2.028 35.714 38.000 -0.431 0.000 1.065 339 I HN 0.262 nan 8.210 nan 0.000 0.418 340 G N 0.186 108.835 108.800 -0.250 0.000 2.559 340 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.216 340 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.216 340 G C 1.570 176.427 174.900 -0.071 0.000 1.126 340 G CA 0.986 46.011 45.100 -0.125 0.000 0.778 340 G HN 0.552 nan 8.290 nan 0.000 0.543 341 S N -1.282 114.317 115.700 -0.168 0.000 2.556 341 S HA 0.280 4.750 4.470 -0.000 0.000 0.216 341 S C 0.771 175.240 174.600 -0.219 0.000 0.970 341 S CA -0.275 57.855 58.200 -0.116 0.000 0.912 341 S CB 0.340 63.517 63.200 -0.039 0.000 0.790 341 S HN 0.171 nan 8.310 nan 0.000 0.504 342 Q N 2.156 121.688 119.800 -0.447 0.000 2.204 342 Q HA 0.569 4.909 4.340 -0.000 0.000 0.254 342 Q C -2.696 173.132 176.000 -0.286 0.000 0.981 342 Q CA -2.360 53.091 55.803 -0.586 0.000 0.897 342 Q CB 0.609 28.389 28.738 -1.598 0.000 1.273 342 Q HN 0.221 nan 8.270 nan 0.000 0.464 343 P HA 0.080 nan 4.420 nan 0.000 0.277 343 P C -0.207 177.171 177.300 0.130 0.000 1.240 343 P CA -0.411 62.753 63.100 0.107 0.000 0.798 343 P CB 0.595 32.422 31.700 0.212 0.000 0.979 344 V N -0.859 119.104 119.914 0.082 0.000 2.324 344 V HA 0.289 4.409 4.120 -0.000 0.000 0.244 344 V C 0.008 176.158 176.094 0.093 0.000 1.144 344 V CA 0.296 62.631 62.300 0.058 0.000 1.158 344 V CB -1.564 30.261 31.823 0.003 0.000 1.254 344 V HN 0.494 nan 8.190 nan 0.000 0.492 345 E N 1.644 121.929 120.200 0.142 0.000 2.390 345 E HA 0.328 4.678 4.350 -0.000 0.000 0.280 345 E C -1.171 175.429 176.600 0.001 0.000 0.992 345 E CA -1.030 55.420 56.400 0.084 0.000 0.790 345 E CB 1.641 31.392 29.700 0.086 0.000 1.248 345 E HN 0.851 nan 8.360 nan 0.000 0.447 346 H N 3.175 122.184 119.070 -0.101 0.000 2.972 346 H HA 0.040 4.596 4.556 -0.000 0.000 0.343 346 H C -1.472 173.641 175.328 -0.357 0.000 1.054 346 H CA -0.553 55.399 56.048 -0.160 0.000 1.412 346 H CB 0.893 30.593 29.762 -0.104 0.000 1.385 346 H HN 0.248 nan 8.280 nan 0.000 0.600 347 P HA -0.035 nan 4.420 nan 0.000 0.251 347 P C 1.052 178.123 177.300 -0.381 0.000 1.223 347 P CA 0.501 63.010 63.100 -0.986 0.000 0.796 347 P CB 0.205 31.389 31.700 -0.859 0.000 1.068 348 F N 0.889 120.705 119.950 -0.224 0.000 2.063 348 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 348 F C 2.546 178.238 175.800 -0.180 0.000 1.109 348 F CA 0.768 58.615 58.000 -0.255 0.000 1.212 348 F CB -1.099 37.730 39.000 -0.285 0.000 0.973 348 F HN -0.235 nan 8.300 nan 0.000 0.480 349 I N -0.127 120.484 120.570 0.069 0.000 2.113 349 I HA -0.345 3.825 4.170 -0.000 0.000 0.242 349 I C 2.422 178.550 176.117 0.018 0.000 1.064 349 I CA 1.476 62.793 61.300 0.028 0.000 1.320 349 I CB -0.485 37.537 38.000 0.037 0.000 1.028 349 I HN 0.169 nan 8.210 nan 0.000 0.406 350 I N 0.893 121.481 120.570 0.030 0.000 2.233 350 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 350 I C 2.286 178.422 176.117 0.031 0.000 1.093 350 I CA 1.520 62.842 61.300 0.037 0.000 1.380 350 I CB -0.243 37.796 38.000 0.065 0.000 1.067 350 I HN 0.075 nan 8.210 nan 0.000 0.413 351 I N 0.471 121.058 120.570 0.029 0.000 2.194 351 I HA -0.278 3.892 4.170 -0.000 0.000 0.246 351 I C 2.554 178.695 176.117 0.040 0.000 1.093 351 I CA 1.546 62.883 61.300 0.062 0.000 1.355 351 I CB -1.399 36.670 38.000 0.116 0.000 1.046 351 I HN 0.387 nan 8.210 nan 0.000 0.413 352 G N 0.307 109.105 108.800 -0.004 0.000 2.459 352 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 352 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 352 G C 1.541 176.439 174.900 -0.005 0.000 1.183 352 G CA 0.630 45.709 45.100 -0.036 0.000 0.776 352 G HN 0.434 nan 8.290 nan 0.000 0.552 353 Q N -0.619 119.184 119.800 0.005 0.000 2.170 353 Q HA -0.048 4.292 4.340 -0.000 0.000 0.203 353 Q C 2.746 178.774 176.000 0.046 0.000 0.976 353 Q CA 1.049 56.865 55.803 0.022 0.000 0.858 353 Q CB -0.200 28.547 28.738 0.015 0.000 0.907 353 Q HN 0.372 nan 8.270 nan 0.000 0.433 354 M N 0.246 119.874 119.600 0.047 0.000 2.066 354 M HA -0.130 4.350 4.480 -0.000 0.000 0.259 354 M C 2.443 178.786 176.300 0.072 0.000 1.074 354 M CA 1.697 57.031 55.300 0.057 0.000 1.114 354 M CB -1.349 31.286 32.600 0.058 0.000 1.306 354 M HN 0.266 nan 8.290 nan 0.000 0.411 355 A N 0.318 123.179 122.820 0.068 0.000 1.917 355 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 355 A C 2.497 180.138 177.584 0.095 0.000 1.182 355 A CA 2.575 54.655 52.037 0.072 0.000 0.633 355 A CB -1.028 18.007 19.000 0.059 0.000 0.819 355 A HN 0.557 nan 8.150 nan 0.000 0.448 356 S N -0.573 115.183 115.700 0.094 0.000 2.353 356 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 356 S C 1.879 176.672 174.600 0.322 0.000 1.035 356 S CA 1.502 59.807 58.200 0.174 0.000 1.025 356 S CB -0.535 62.752 63.200 0.145 0.000 0.902 356 S HN 0.506 nan 8.310 nan 0.000 0.440 357 L N 2.449 123.803 121.223 0.218 0.000 2.042 357 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 357 L C 2.310 179.299 176.870 0.199 0.000 1.076 357 L CA 2.189 57.155 54.840 0.209 0.000 0.749 357 L CB -1.014 41.110 42.059 0.108 0.000 0.893 357 L HN 0.400 nan 8.230 nan 0.000 0.432 358 S N -1.982 113.801 115.700 0.138 0.000 2.428 358 S HA -0.229 4.241 4.470 -0.000 0.000 0.230 358 S C 2.002 176.646 174.600 0.073 0.000 1.014 358 S CA 0.882 59.131 58.200 0.081 0.000 0.957 358 S CB -1.182 62.045 63.200 0.045 0.000 0.784 358 S HN 0.581 nan 8.310 nan 0.000 0.499 359 Y N 2.244 122.520 120.300 -0.040 0.000 2.070 359 Y HA -0.167 4.383 4.550 -0.000 0.000 0.280 359 Y C 1.783 177.566 175.900 -0.196 0.000 1.148 359 Y CA 1.437 59.431 58.100 -0.177 0.000 1.125 359 Y CB -0.825 37.457 38.460 -0.297 0.000 0.975 359 Y HN 0.227 nan 8.280 nan 0.000 0.492 360 F N -0.286 119.681 119.950 0.028 0.000 2.234 360 F HA -0.179 4.347 4.527 -0.000 0.000 0.299 360 F C 2.416 178.164 175.800 -0.087 0.000 1.087 360 F CA 1.750 59.707 58.000 -0.071 0.000 1.340 360 F CB -0.836 38.195 39.000 0.052 0.000 1.031 360 F HN -0.009 nan 8.300 nan 0.000 0.500 361 T N 0.521 115.143 114.554 0.113 0.000 2.777 361 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 361 T C 2.113 176.780 174.700 -0.055 0.000 1.040 361 T CA 1.231 63.351 62.100 0.033 0.000 1.141 361 T CB -0.367 68.517 68.868 0.026 0.000 0.868 361 T HN 0.182 nan 8.240 nan 0.000 0.444 362 I N 0.693 121.185 120.570 -0.130 0.000 2.179 362 I HA -0.120 4.050 4.170 -0.000 0.000 0.242 362 I C 2.249 178.258 176.117 -0.179 0.000 1.088 362 I CA 1.250 62.401 61.300 -0.247 0.000 1.357 362 I CB -0.347 37.458 38.000 -0.324 0.000 1.051 362 I HN 0.199 nan 8.210 nan 0.000 0.409 363 L N -0.019 121.119 121.223 -0.142 0.000 2.072 363 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 363 L C 2.354 179.240 176.870 0.028 0.000 1.079 363 L CA 1.214 56.038 54.840 -0.025 0.000 0.752 363 L CB -0.332 41.591 42.059 -0.226 0.000 0.906 363 L HN 0.259 nan 8.230 nan 0.000 0.436 364 L N -1.268 119.967 121.223 0.021 0.000 2.375 364 L HA 0.014 4.353 4.340 -0.000 0.000 0.215 364 L C 1.914 178.805 176.870 0.035 0.000 1.108 364 L CA 0.684 55.552 54.840 0.048 0.000 0.830 364 L CB 0.171 42.276 42.059 0.077 0.000 0.959 364 L HN 0.215 nan 8.230 nan 0.000 0.457 365 I N -1.731 118.847 120.570 0.014 0.000 3.650 365 I HA -0.054 4.116 4.170 -0.000 0.000 0.261 365 I C 2.003 178.111 176.117 -0.015 0.000 1.154 365 I CA 0.087 61.389 61.300 0.002 0.000 1.418 365 I CB 0.074 38.072 38.000 -0.004 0.000 1.539 365 I HN -0.047 nan 8.210 nan 0.000 0.449 366 L N 0.434 121.618 121.223 -0.066 0.000 2.012 366 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 366 L C 2.614 179.432 176.870 -0.087 0.000 1.073 366 L CA 1.931 56.701 54.840 -0.118 0.000 0.748 366 L CB -0.657 41.270 42.059 -0.221 0.000 0.891 366 L HN 0.193 nan 8.230 nan 0.000 0.431 367 F N 0.534 120.442 119.950 -0.069 0.000 2.095 367 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 367 F C 0.083 175.830 175.800 -0.089 0.000 1.104 367 F CA 1.429 59.379 58.000 -0.083 0.000 1.232 367 F CB -1.289 37.649 39.000 -0.103 0.000 0.987 367 F HN 0.149 nan 8.300 nan 0.000 0.475 368 P HA -0.086 nan 4.420 nan 0.000 0.217 368 P C 1.407 178.718 177.300 0.018 0.000 1.151 368 P CA 1.634 64.755 63.100 0.036 0.000 0.828 368 P CB -0.252 31.464 31.700 0.027 0.000 0.788 369 T N 1.057 115.623 114.554 0.019 0.000 2.674 369 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 369 T C 1.915 176.617 174.700 0.004 0.000 1.039 369 T CA 1.135 63.238 62.100 0.005 0.000 1.150 369 T CB -0.589 68.276 68.868 -0.005 0.000 0.864 369 T HN -0.053 nan 8.240 nan 0.000 0.427 370 I N 1.533 122.108 120.570 0.008 0.000 2.361 370 I HA -0.081 4.089 4.170 -0.000 0.000 0.251 370 I C 2.849 178.977 176.117 0.018 0.000 1.133 370 I CA 1.226 62.533 61.300 0.012 0.000 1.413 370 I CB -1.835 36.170 38.000 0.009 0.000 1.073 370 I HN 0.317 nan 8.210 nan 0.000 0.424 371 G N 0.275 109.084 108.800 0.015 0.000 2.418 371 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 371 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 371 G C 1.700 176.580 174.900 -0.033 0.000 1.158 371 G CA 1.353 46.431 45.100 -0.037 0.000 0.771 371 G HN 0.320 nan 8.290 nan 0.000 0.545 372 T N 0.935 115.478 114.554 -0.019 0.000 2.777 372 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 372 T C 2.225 176.931 174.700 0.010 0.000 1.040 372 T CA 1.097 63.193 62.100 -0.006 0.000 1.141 372 T CB -0.221 68.645 68.868 -0.002 0.000 0.868 372 T HN 0.130 nan 8.240 nan 0.000 0.444 373 L N 1.548 122.776 121.223 0.008 0.000 2.046 373 L HA -0.032 4.307 4.340 -0.000 0.000 0.208 373 L C 2.201 179.082 176.870 0.019 0.000 1.077 373 L CA 1.821 56.668 54.840 0.012 0.000 0.747 373 L CB -0.736 41.328 42.059 0.008 0.000 0.896 373 L HN 0.255 nan 8.230 nan 0.000 0.432 374 E N -0.712 119.501 120.200 0.020 0.000 2.110 374 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 374 E C 1.890 178.521 176.600 0.051 0.000 0.988 374 E CA 1.018 57.437 56.400 0.031 0.000 0.804 374 E CB -0.102 29.615 29.700 0.029 0.000 0.745 374 E HN 0.532 nan 8.360 nan 0.000 0.458 375 N N 0.986 119.721 118.700 0.058 0.000 2.104 375 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 375 N C 1.472 177.050 175.510 0.114 0.000 1.024 375 N CA 1.115 54.236 53.050 0.117 0.000 0.853 375 N CB -0.075 38.466 38.487 0.091 0.000 1.008 375 N HN 0.151 nan 8.380 nan 0.000 0.424 376 K N 0.282 120.718 120.400 0.061 0.000 2.097 376 K HA 0.054 4.374 4.320 -0.000 0.000 0.205 376 K C 1.918 178.522 176.600 0.007 0.000 1.050 376 K CA 0.836 57.145 56.287 0.037 0.000 0.938 376 K CB -0.113 32.402 32.500 0.024 0.000 0.718 376 K HN 0.177 nan 8.250 nan 0.000 0.442 377 M N 0.600 120.205 119.600 0.007 0.000 2.549 377 M HA -0.093 4.387 4.480 -0.000 0.000 0.260 377 M C 1.543 177.819 176.300 -0.039 0.000 1.076 377 M CA 1.070 56.364 55.300 -0.010 0.000 1.090 377 M CB 0.067 32.669 32.600 0.002 0.000 1.418 377 M HN 0.111 nan 8.290 nan 0.000 0.486 378 L N -0.817 120.376 121.223 -0.050 0.000 2.585 378 L HA 0.110 4.450 4.340 -0.000 0.000 0.226 378 L C 0.297 176.971 176.870 -0.326 0.000 1.113 378 L CA -0.061 54.687 54.840 -0.153 0.000 0.876 378 L CB -0.011 42.004 42.059 -0.073 0.000 1.072 378 L HN 0.386 nan 8.230 nan 0.000 0.468 379 N N -0.773 117.814 118.700 -0.188 0.000 2.816 379 N HA -0.229 4.511 4.740 -0.000 0.000 0.247 379 N C -0.794 174.612 175.510 -0.173 0.000 1.100 379 N CA 0.552 53.499 53.050 -0.173 0.000 0.687 379 N CB -1.321 37.050 38.487 -0.193 0.000 1.003 379 N HN 0.344 nan 8.380 nan 0.000 0.554 380 Y N 0.000 120.298 120.300 -0.004 0.000 2.660 380 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 380 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 380 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758