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 3h1i_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 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 A N 1.271 124.085 122.820 -0.011 0.000 2.340 2 A HA 0.860 5.180 4.320 -0.000 0.000 0.331 2 A C -1.615 175.965 177.584 -0.007 0.000 1.140 2 A CA -0.868 51.164 52.037 -0.008 0.000 0.801 2 A CB 0.553 19.549 19.000 -0.006 0.000 1.234 2 A HN 0.729 nan 8.150 nan 0.000 0.469 3 P HA 0.005 nan 4.420 nan 0.000 0.211 3 P C -0.237 177.061 177.300 -0.002 0.000 1.188 3 P CA 0.666 63.764 63.100 -0.004 0.000 0.904 3 P CB -0.285 31.413 31.700 -0.003 0.000 0.765 4 N N 0.503 119.203 118.700 -0.001 0.000 2.434 4 N HA 0.082 4.822 4.740 -0.000 0.000 0.272 4 N C 1.086 176.600 175.510 0.007 0.000 1.040 4 N CA -0.442 52.608 53.050 0.001 0.000 0.956 4 N CB 0.475 38.960 38.487 -0.003 0.000 1.108 4 N HN -0.138 nan 8.380 nan 0.000 0.481 5 I N 1.149 121.727 120.570 0.014 0.000 2.113 5 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 5 I C 2.402 178.547 176.117 0.046 0.000 1.057 5 I CA 1.422 62.744 61.300 0.036 0.000 1.314 5 I CB -0.843 37.188 38.000 0.052 0.000 1.022 5 I HN 0.786 nan 8.210 nan 0.000 0.408 6 R N 1.081 121.593 120.500 0.020 0.000 2.228 6 R HA -0.248 4.092 4.340 -0.000 0.000 0.259 6 R C 1.959 178.265 176.300 0.010 0.000 1.183 6 R CA 1.914 58.016 56.100 0.004 0.000 1.002 6 R CB -0.019 30.269 30.300 -0.019 0.000 0.879 6 R HN 0.453 nan 8.270 nan 0.000 0.467 7 K N -1.169 119.240 120.400 0.014 0.000 2.335 7 K HA 0.027 4.347 4.320 -0.000 0.000 0.195 7 K C 2.116 178.729 176.600 0.021 0.000 1.058 7 K CA 0.804 57.098 56.287 0.011 0.000 0.988 7 K CB 0.421 32.923 32.500 0.002 0.000 0.880 7 K HN 0.209 nan 8.250 nan 0.000 0.513 8 S N 0.076 115.793 115.700 0.028 0.000 2.341 8 S HA -0.068 4.402 4.470 -0.000 0.000 0.216 8 S C 1.000 175.628 174.600 0.047 0.000 1.034 8 S CA 0.105 58.317 58.200 0.020 0.000 0.964 8 S CB -0.645 62.553 63.200 -0.003 0.000 0.882 8 S HN 0.230 nan 8.310 nan 0.000 0.469 9 H N 4.476 123.536 119.070 -0.017 0.000 3.201 9 H HA 0.022 4.578 4.556 -0.000 0.000 0.301 9 H C -1.885 173.432 175.328 -0.018 0.000 0.948 9 H CA -0.490 55.548 56.048 -0.017 0.000 1.369 9 H CB 0.514 30.265 29.762 -0.019 0.000 1.293 9 H HN 0.142 nan 8.280 nan 0.000 0.575 10 P HA -0.123 nan 4.420 nan 0.000 0.218 10 P C 1.544 178.936 177.300 0.155 0.000 1.148 10 P CA 1.209 64.414 63.100 0.176 0.000 0.822 10 P CB 0.318 32.090 31.700 0.119 0.000 0.784 11 L N -1.969 119.370 121.223 0.193 0.000 2.130 11 L HA -0.001 4.339 4.340 -0.000 0.000 0.200 11 L C 2.421 179.224 176.870 -0.111 0.000 1.075 11 L CA 0.749 55.557 54.840 -0.052 0.000 0.768 11 L CB -1.016 40.935 42.059 -0.180 0.000 0.933 11 L HN -0.116 nan 8.230 nan 0.000 0.451 12 L N 0.445 121.545 121.223 -0.205 0.000 2.043 12 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 12 L C 2.660 179.504 176.870 -0.043 0.000 1.075 12 L CA 1.559 56.326 54.840 -0.123 0.000 0.752 12 L CB -0.821 41.182 42.059 -0.093 0.000 0.891 12 L HN 0.361 nan 8.230 nan 0.000 0.432 13 K N 0.346 120.750 120.400 0.007 0.000 2.189 13 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 13 K C 2.046 178.637 176.600 -0.016 0.000 1.046 13 K CA 1.740 58.031 56.287 0.006 0.000 0.928 13 K CB -0.039 32.477 32.500 0.027 0.000 0.720 13 K HN 0.292 nan 8.250 nan 0.000 0.458 14 M N -0.189 119.398 119.600 -0.021 0.000 2.115 14 M HA -0.111 4.369 4.480 -0.000 0.000 0.261 14 M C 2.105 178.380 176.300 -0.042 0.000 1.079 14 M CA 0.967 56.252 55.300 -0.026 0.000 1.143 14 M CB -0.280 32.307 32.600 -0.022 0.000 1.332 14 M HN 0.032 nan 8.290 nan 0.000 0.421 15 I N 1.413 121.949 120.570 -0.056 0.000 2.185 15 I HA -0.340 3.830 4.170 -0.000 0.000 0.246 15 I C 2.087 178.163 176.117 -0.069 0.000 1.088 15 I CA 1.668 62.928 61.300 -0.066 0.000 1.347 15 I CB -1.060 36.894 38.000 -0.077 0.000 1.041 15 I HN 0.393 nan 8.210 nan 0.000 0.415 16 N N 0.884 119.548 118.700 -0.060 0.000 2.022 16 N HA -0.188 4.552 4.740 -0.000 0.000 0.194 16 N C 1.423 176.895 175.510 -0.063 0.000 1.057 16 N CA 1.664 54.681 53.050 -0.055 0.000 0.849 16 N CB -0.287 38.176 38.487 -0.040 0.000 1.044 16 N HN 0.214 nan 8.380 nan 0.000 0.424 17 N N -0.566 118.097 118.700 -0.063 0.000 2.696 17 N HA -0.080 4.660 4.740 -0.000 0.000 0.196 17 N C 0.301 175.708 175.510 -0.172 0.000 1.220 17 N CA 1.052 54.047 53.050 -0.093 0.000 0.940 17 N CB -0.189 38.255 38.487 -0.072 0.000 0.999 17 N HN 0.498 nan 8.380 nan 0.000 0.447 18 S N -2.474 113.132 115.700 -0.157 0.000 2.820 18 S HA 0.294 4.764 4.470 -0.000 0.000 0.265 18 S C 0.896 175.307 174.600 -0.314 0.000 1.043 18 S CA -0.467 57.604 58.200 -0.215 0.000 1.245 18 S CB 0.259 63.459 63.200 0.000 0.000 1.187 18 S HN 0.118 nan 8.310 nan 0.000 0.673 19 L N -0.139 120.937 121.223 -0.245 0.000 3.227 19 L HA 0.535 4.875 4.340 -0.000 0.000 0.287 19 L C 1.105 177.994 176.870 0.032 0.000 1.161 19 L CA 0.243 54.927 54.840 -0.260 0.000 1.048 19 L CB 0.368 42.347 42.059 -0.134 0.000 1.541 19 L HN 0.221 nan 8.230 nan 0.000 0.590 20 I N -0.775 119.820 120.570 0.042 0.000 3.623 20 I HA 0.083 4.253 4.170 -0.000 0.000 0.253 20 I C 0.597 176.797 176.117 0.139 0.000 1.144 20 I CA 0.287 61.657 61.300 0.116 0.000 1.461 20 I CB 0.500 38.487 38.000 -0.021 0.000 1.575 20 I HN -0.039 nan 8.210 nan 0.000 0.445 21 D N 1.716 122.150 120.400 0.056 0.000 2.325 21 D HA 0.142 4.782 4.640 -0.000 0.000 0.225 21 D C 0.259 176.589 176.300 0.049 0.000 1.096 21 D CA 0.037 54.067 54.000 0.050 0.000 0.844 21 D CB 0.131 40.937 40.800 0.010 0.000 0.925 21 D HN -0.031 nan 8.370 nan 0.000 0.513 22 L N 1.489 122.751 121.223 0.065 0.000 2.462 22 L HA 0.287 4.627 4.340 -0.000 0.000 0.272 22 L C -2.544 174.396 176.870 0.117 0.000 1.166 22 L CA -1.554 53.300 54.840 0.022 0.000 0.880 22 L CB 0.486 42.501 42.059 -0.074 0.000 1.142 22 L HN -0.264 nan 8.230 nan 0.000 0.473 23 P HA 0.303 nan 4.420 nan 0.000 0.276 23 P C -1.300 176.028 177.300 0.046 0.000 1.264 23 P CA 0.059 63.193 63.100 0.058 0.000 0.769 23 P CB 0.930 32.642 31.700 0.019 0.000 0.840 24 A N 5.895 128.747 122.820 0.054 0.000 2.355 24 A HA 0.734 5.054 4.320 -0.000 0.000 0.324 24 A C -2.678 174.850 177.584 -0.094 0.000 1.117 24 A CA -2.247 49.729 52.037 -0.101 0.000 0.785 24 A CB 0.706 19.504 19.000 -0.336 0.000 1.254 24 A HN 0.273 nan 8.150 nan 0.000 0.453 25 P HA 0.088 nan 4.420 nan 0.000 0.269 25 P C 0.913 178.175 177.300 -0.063 0.000 1.209 25 P CA 0.220 63.233 63.100 -0.144 0.000 0.776 25 P CB 0.954 32.503 31.700 -0.251 0.000 0.876 26 S N 1.406 117.098 115.700 -0.013 0.000 2.428 26 S HA -0.121 4.349 4.470 -0.000 0.000 0.230 26 S C 1.141 175.730 174.600 -0.018 0.000 1.014 26 S CA 0.839 59.045 58.200 0.010 0.000 0.957 26 S CB -0.804 62.373 63.200 -0.038 0.000 0.784 26 S HN 0.567 nan 8.310 nan 0.000 0.499 27 N N 2.266 120.922 118.700 -0.075 0.000 2.268 27 N HA 0.098 4.838 4.740 -0.000 0.000 0.204 27 N C 0.414 175.813 175.510 -0.185 0.000 1.124 27 N CA -0.276 52.715 53.050 -0.099 0.000 0.838 27 N CB -0.427 38.010 38.487 -0.083 0.000 0.994 27 N HN 0.653 nan 8.380 nan 0.000 0.489 28 I N 0.535 120.929 120.570 -0.293 0.000 2.598 28 I HA 0.121 4.291 4.170 -0.000 0.000 0.284 28 I C 0.730 176.782 176.117 -0.108 0.000 1.140 28 I CA -0.727 60.225 61.300 -0.580 0.000 1.420 28 I CB 0.521 37.883 38.000 -1.063 0.000 1.387 28 I HN -0.034 nan 8.210 nan 0.000 0.553 29 S N 4.589 120.321 115.700 0.054 0.000 2.655 29 S HA 0.527 4.997 4.470 -0.000 0.000 0.265 29 S C 1.436 176.229 174.600 0.321 0.000 1.240 29 S CA -0.264 58.089 58.200 0.255 0.000 0.986 29 S CB 1.554 64.985 63.200 0.385 0.000 0.985 29 S HN 0.898 nan 8.310 nan 0.000 0.562 30 A N 0.392 123.295 122.820 0.138 0.000 1.929 30 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 30 A C 1.564 179.089 177.584 -0.098 0.000 1.211 30 A CA 1.978 53.965 52.037 -0.083 0.000 0.657 30 A CB -1.731 17.102 19.000 -0.278 0.000 0.827 30 A HN 0.962 nan 8.150 nan 0.000 0.462 31 W N -1.757 119.690 121.300 0.247 0.000 2.908 31 W HA -0.056 4.604 4.660 -0.000 0.000 0.250 31 W C 1.345 177.921 176.519 0.095 0.000 1.284 31 W CA -0.228 57.275 57.345 0.262 0.000 1.352 31 W CB -0.364 29.215 29.460 0.199 0.000 1.133 31 W HN 0.500 nan 8.180 nan 0.000 0.684 32 W N -0.612 120.755 121.300 0.113 0.000 2.870 32 W HA 0.060 4.720 4.660 -0.000 0.000 0.358 32 W C 0.612 177.167 176.519 0.061 0.000 1.043 32 W CA -0.031 57.380 57.345 0.110 0.000 1.692 32 W CB -0.215 29.280 29.460 0.060 0.000 1.100 32 W HN -0.040 nan 8.180 nan 0.000 0.557 33 N N -0.034 118.669 118.700 0.005 0.000 2.395 33 N HA -0.070 4.670 4.740 -0.000 0.000 0.175 33 N C 1.212 176.646 175.510 -0.127 0.000 1.029 33 N CA 0.787 53.786 53.050 -0.085 0.000 0.897 33 N CB -0.789 37.545 38.487 -0.254 0.000 0.991 33 N HN -0.160 nan 8.380 nan 0.000 0.441 34 F N 1.280 121.319 119.950 0.149 0.000 2.225 34 F HA -0.088 4.439 4.527 -0.000 0.000 0.302 34 F C 2.370 178.167 175.800 -0.004 0.000 1.068 34 F CA 1.004 59.076 58.000 0.121 0.000 1.327 34 F CB -1.086 38.050 39.000 0.227 0.000 1.043 34 F HN 0.106 nan 8.300 nan 0.000 0.506 35 G N -0.366 108.562 108.800 0.215 0.000 2.434 35 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.214 35 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.214 35 G C 1.838 176.704 174.900 -0.058 0.000 1.202 35 G CA 1.260 46.337 45.100 -0.040 0.000 0.788 35 G HN 0.446 nan 8.290 nan 0.000 0.539 36 S N 0.807 116.531 115.700 0.039 0.000 2.370 36 S HA -0.049 4.421 4.470 -0.000 0.000 0.226 36 S C 2.420 176.986 174.600 -0.057 0.000 1.033 36 S CA 1.351 59.559 58.200 0.013 0.000 1.011 36 S CB -0.544 62.707 63.200 0.084 0.000 0.852 36 S HN 0.270 nan 8.310 nan 0.000 0.457 37 L N 0.829 122.020 121.223 -0.054 0.000 2.042 37 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 37 L C 2.772 179.526 176.870 -0.195 0.000 1.076 37 L CA 1.249 56.042 54.840 -0.078 0.000 0.749 37 L CB -0.742 41.320 42.059 0.005 0.000 0.893 37 L HN 0.315 nan 8.230 nan 0.000 0.432 38 L N -0.382 120.697 121.223 -0.241 0.000 2.013 38 L HA -0.299 4.041 4.340 -0.000 0.000 0.212 38 L C 2.908 179.458 176.870 -0.534 0.000 1.073 38 L CA 1.387 55.928 54.840 -0.498 0.000 0.753 38 L CB -0.718 41.062 42.059 -0.464 0.000 0.890 38 L HN 0.309 nan 8.230 nan 0.000 0.432 39 A N -0.091 122.548 122.820 -0.303 0.000 1.859 39 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 39 A C 2.235 179.677 177.584 -0.236 0.000 1.209 39 A CA 2.448 54.354 52.037 -0.219 0.000 0.639 39 A CB -1.195 17.734 19.000 -0.117 0.000 0.835 39 A HN 0.215 nan 8.150 nan 0.000 0.450 40 V N -0.686 119.113 119.914 -0.192 0.000 2.363 40 V HA -0.410 3.710 4.120 -0.000 0.000 0.254 40 V C 2.659 178.612 176.094 -0.235 0.000 1.074 40 V CA 2.176 64.376 62.300 -0.165 0.000 1.069 40 V CB -1.487 30.261 31.823 -0.126 0.000 0.659 40 V HN 0.742 nan 8.190 nan 0.000 0.455 41 C N -0.885 118.172 119.300 -0.404 0.000 2.436 41 C HA -0.121 4.338 4.460 -0.000 0.000 0.277 41 C C 2.652 177.444 174.990 -0.330 0.000 1.241 41 C CA 1.133 59.854 59.018 -0.494 0.000 1.721 41 C CB -1.040 26.116 27.740 -0.975 0.000 2.043 41 C HN 0.624 nan 8.230 nan 0.000 0.472 42 L N 0.609 121.595 121.223 -0.394 0.000 2.021 42 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 42 L C 2.346 179.172 176.870 -0.073 0.000 1.074 42 L CA 2.201 56.996 54.840 -0.074 0.000 0.760 42 L CB -0.613 41.403 42.059 -0.072 0.000 0.889 42 L HN 0.202 nan 8.230 nan 0.000 0.433 43 M N -1.225 118.315 119.600 -0.100 0.000 2.213 43 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 43 M C 2.116 178.392 176.300 -0.039 0.000 1.062 43 M CA 1.919 57.181 55.300 -0.062 0.000 1.105 43 M CB -1.816 30.750 32.600 -0.056 0.000 1.385 43 M HN 0.297 nan 8.290 nan 0.000 0.417 44 T N -0.343 114.185 114.554 -0.043 0.000 3.014 44 T HA -0.044 4.306 4.350 -0.000 0.000 0.263 44 T C 1.889 176.632 174.700 0.072 0.000 1.078 44 T CA 0.690 62.797 62.100 0.013 0.000 1.135 44 T CB 0.119 68.990 68.868 0.005 0.000 0.895 44 T HN 0.270 nan 8.240 nan 0.000 0.480 45 Q N 0.882 120.719 119.800 0.062 0.000 2.062 45 Q HA 0.186 4.526 4.340 -0.000 0.000 0.196 45 Q C 2.438 178.493 176.000 0.092 0.000 0.967 45 Q CA 0.924 56.816 55.803 0.148 0.000 0.832 45 Q CB -0.471 28.328 28.738 0.101 0.000 0.899 45 Q HN 0.513 nan 8.270 nan 0.000 0.442 46 I N 0.459 120.997 120.570 -0.053 0.000 2.286 46 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 46 I C 2.132 178.186 176.117 -0.106 0.000 1.115 46 I CA 0.631 61.826 61.300 -0.175 0.000 1.392 46 I CB -0.252 37.605 38.000 -0.237 0.000 1.065 46 I HN 0.174 nan 8.210 nan 0.000 0.418 47 L N 0.939 122.139 121.223 -0.037 0.000 1.973 47 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 47 L C 2.976 179.831 176.870 -0.025 0.000 1.073 47 L CA 2.882 57.712 54.840 -0.017 0.000 0.746 47 L CB -1.598 40.464 42.059 0.004 0.000 0.891 47 L HN 0.409 nan 8.230 nan 0.000 0.433 48 T N -3.133 111.428 114.554 0.012 0.000 2.778 48 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 48 T C 1.899 176.489 174.700 -0.183 0.000 1.050 48 T CA 1.148 63.242 62.100 -0.009 0.000 1.137 48 T CB -1.067 67.883 68.868 0.136 0.000 0.860 48 T HN 0.378 nan 8.240 nan 0.000 0.468 49 G N 1.440 110.094 108.800 -0.244 0.000 2.402 49 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.216 49 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.216 49 G C 1.530 176.253 174.900 -0.295 0.000 1.162 49 G CA 0.639 45.474 45.100 -0.441 0.000 0.777 49 G HN 0.515 nan 8.290 nan 0.000 0.539 50 L N -0.139 120.955 121.223 -0.215 0.000 2.017 50 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 50 L C 2.943 179.800 176.870 -0.022 0.000 1.073 50 L CA 0.651 55.411 54.840 -0.133 0.000 0.745 50 L CB -0.464 41.572 42.059 -0.038 0.000 0.894 50 L HN 0.181 nan 8.230 nan 0.000 0.432 51 L N -0.557 120.659 121.223 -0.011 0.000 2.043 51 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 51 L C 2.514 179.465 176.870 0.134 0.000 1.075 51 L CA 1.362 56.241 54.840 0.065 0.000 0.752 51 L CB -0.446 41.632 42.059 0.032 0.000 0.891 51 L HN 0.286 nan 8.230 nan 0.000 0.432 52 L N -0.856 120.377 121.223 0.018 0.000 2.141 52 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 52 L C 2.720 179.689 176.870 0.166 0.000 1.094 52 L CA 0.968 55.843 54.840 0.058 0.000 0.763 52 L CB -0.642 41.354 42.059 -0.105 0.000 0.908 52 L HN 0.263 nan 8.230 nan 0.000 0.437 53 A N -0.342 122.563 122.820 0.142 0.000 2.066 53 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 53 A C 2.206 179.950 177.584 0.266 0.000 1.157 53 A CA 0.930 53.155 52.037 0.313 0.000 0.670 53 A CB -0.334 18.865 19.000 0.332 0.000 0.804 53 A HN 0.356 nan 8.150 nan 0.000 0.453 54 M N -1.339 118.361 119.600 0.166 0.000 2.460 54 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 54 M C 1.090 177.222 176.300 -0.279 0.000 1.071 54 M CA 1.251 56.529 55.300 -0.036 0.000 1.096 54 M CB -0.322 32.203 32.600 -0.125 0.000 1.408 54 M HN 0.581 nan 8.290 nan 0.000 0.463 55 H N -3.319 115.820 119.070 0.115 0.000 3.241 55 H HA 0.168 4.724 4.556 -0.000 0.000 0.260 55 H C -0.076 175.303 175.328 0.085 0.000 1.084 55 H CA -0.464 55.644 56.048 0.099 0.000 1.203 55 H CB 0.225 30.064 29.762 0.129 0.000 1.524 55 H HN 0.157 nan 8.280 nan 0.000 0.521 56 Y N 1.665 121.992 120.300 0.045 0.000 2.385 56 Y HA 0.245 4.795 4.550 -0.000 0.000 0.346 56 Y C 0.108 175.894 175.900 -0.189 0.000 1.270 56 Y CA 0.114 58.161 58.100 -0.089 0.000 1.472 56 Y CB 0.837 39.200 38.460 -0.163 0.000 1.354 56 Y HN -0.075 nan 8.280 nan 0.000 0.611 57 T N 4.246 118.193 114.554 -1.013 0.000 3.296 57 T HA 0.409 4.759 4.350 -0.000 0.000 0.333 57 T C -0.651 173.418 174.700 -1.052 0.000 1.280 57 T CA -0.204 61.427 62.100 -0.781 0.000 1.558 57 T CB -0.209 68.384 68.868 -0.458 0.000 0.929 57 T HN 0.825 nan 8.240 nan 0.000 0.596 58 A N 2.719 124.883 122.820 -1.093 0.000 2.666 58 A HA 0.337 4.657 4.320 -0.000 0.000 0.289 58 A C 0.326 177.646 177.584 -0.441 0.000 1.478 58 A CA 0.387 52.013 52.037 -0.685 0.000 1.079 58 A CB -0.731 18.061 19.000 -0.345 0.000 1.015 58 A HN 0.798 nan 8.150 nan 0.000 0.582 59 D N 0.877 120.985 120.400 -0.488 0.000 2.400 59 D HA 0.217 4.857 4.640 -0.000 0.000 0.197 59 D C 1.228 177.267 176.300 -0.436 0.000 1.295 59 D CA 0.339 54.103 54.000 -0.394 0.000 0.878 59 D CB 0.488 41.113 40.800 -0.291 0.000 1.659 59 D HN 0.381 nan 8.370 nan 0.000 0.546 60 T N 0.669 114.880 114.554 -0.572 0.000 2.578 60 T HA -0.406 3.944 4.350 -0.000 0.000 0.252 60 T C 1.999 176.549 174.700 -0.250 0.000 1.192 60 T CA 2.327 64.072 62.100 -0.591 0.000 1.143 60 T CB -1.132 67.530 68.868 -0.344 0.000 0.848 60 T HN 0.505 nan 8.240 nan 0.000 0.450 61 S N 1.548 117.148 115.700 -0.166 0.000 2.442 61 S HA 0.091 4.561 4.470 -0.000 0.000 0.236 61 S C 1.858 176.416 174.600 -0.071 0.000 1.007 61 S CA 1.293 59.442 58.200 -0.085 0.000 0.965 61 S CB -0.555 62.597 63.200 -0.079 0.000 0.773 61 S HN 0.657 nan 8.310 nan 0.000 0.504 62 L N -0.435 120.708 121.223 -0.132 0.000 2.840 62 L HA 0.478 4.818 4.340 -0.000 0.000 0.249 62 L C 2.596 179.373 176.870 -0.155 0.000 1.119 62 L CA 0.474 55.236 54.840 -0.129 0.000 0.930 62 L CB -0.383 41.565 42.059 -0.185 0.000 1.295 62 L HN 0.268 nan 8.230 nan 0.000 0.534 63 A N 0.784 123.470 122.820 -0.224 0.000 1.927 63 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 63 A C 2.078 179.716 177.584 0.090 0.000 1.185 63 A CA 2.058 53.967 52.037 -0.214 0.000 0.639 63 A CB -0.721 18.164 19.000 -0.192 0.000 0.820 63 A HN 0.386 nan 8.150 nan 0.000 0.451 64 F N 1.820 121.801 119.950 0.051 0.000 2.022 64 F HA -0.169 4.358 4.527 -0.000 0.000 0.293 64 F C 2.821 178.653 175.800 0.053 0.000 1.142 64 F CA 2.299 60.355 58.000 0.094 0.000 1.177 64 F CB -0.640 38.419 39.000 0.098 0.000 0.982 64 F HN 0.299 nan 8.300 nan 0.000 0.473 65 S N -0.329 115.459 115.700 0.146 0.000 2.528 65 S HA -0.189 4.280 4.470 -0.000 0.000 0.244 65 S C 1.978 176.566 174.600 -0.019 0.000 0.982 65 S CA 1.084 59.308 58.200 0.041 0.000 0.953 65 S CB -1.283 61.984 63.200 0.112 0.000 0.754 65 S HN 0.584 nan 8.310 nan 0.000 0.529 66 S N 1.228 116.895 115.700 -0.055 0.000 2.371 66 S HA 0.042 4.512 4.470 -0.000 0.000 0.221 66 S C 1.778 176.412 174.600 0.057 0.000 1.036 66 S CA 0.670 58.842 58.200 -0.047 0.000 0.965 66 S CB -0.911 62.191 63.200 -0.162 0.000 0.845 66 S HN 0.346 nan 8.310 nan 0.000 0.475 67 V N 3.256 123.182 119.914 0.019 0.000 2.237 67 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 67 V C 3.234 179.287 176.094 -0.070 0.000 1.046 67 V CA 1.831 64.134 62.300 0.005 0.000 1.007 67 V CB -1.709 30.071 31.823 -0.071 0.000 0.638 67 V HN 0.661 nan 8.190 nan 0.000 0.445 68 A N -0.043 122.644 122.820 -0.222 0.000 1.881 68 A HA -0.386 3.934 4.320 -0.000 0.000 0.219 68 A C 2.281 179.856 177.584 -0.015 0.000 1.215 68 A CA 2.589 54.523 52.037 -0.173 0.000 0.648 68 A CB -1.184 17.686 19.000 -0.216 0.000 0.832 68 A HN 0.770 nan 8.150 nan 0.000 0.455 69 H N -0.119 118.913 119.070 -0.063 0.000 2.319 69 H HA -0.133 4.423 4.556 -0.000 0.000 0.297 69 H C 1.918 177.239 175.328 -0.012 0.000 1.097 69 H CA 2.292 58.329 56.048 -0.019 0.000 1.285 69 H CB -0.687 29.071 29.762 -0.007 0.000 1.368 69 H HN 0.408 nan 8.280 nan 0.000 0.495 70 T N 0.148 114.795 114.554 0.156 0.000 2.897 70 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 70 T C 2.329 176.999 174.700 -0.050 0.000 1.084 70 T CA 1.195 63.318 62.100 0.039 0.000 1.123 70 T CB -0.419 68.504 68.868 0.091 0.000 0.865 70 T HN 0.482 nan 8.240 nan 0.000 0.496 71 C N 0.586 119.883 119.300 -0.004 0.000 2.524 71 C HA 0.185 4.645 4.460 -0.000 0.000 0.284 71 C C 2.765 177.805 174.990 0.083 0.000 1.346 71 C CA -0.155 58.906 59.018 0.071 0.000 1.739 71 C CB -0.577 27.218 27.740 0.091 0.000 2.119 71 C HN 0.533 nan 8.230 nan 0.000 0.501 72 R N 1.405 121.901 120.500 -0.006 0.000 2.075 72 R HA 0.027 4.367 4.340 -0.000 0.000 0.226 72 R C 1.767 178.019 176.300 -0.080 0.000 1.114 72 R CA 1.133 57.217 56.100 -0.026 0.000 0.972 72 R CB -0.196 30.082 30.300 -0.037 0.000 0.869 72 R HN 0.553 nan 8.270 nan 0.000 0.437 73 N N 0.227 118.798 118.700 -0.215 0.000 2.387 73 N HA 0.006 4.746 4.740 -0.000 0.000 0.176 73 N C 0.171 175.554 175.510 -0.211 0.000 1.022 73 N CA 0.473 53.361 53.050 -0.270 0.000 0.883 73 N CB 0.277 38.437 38.487 -0.545 0.000 1.019 73 N HN -0.064 nan 8.380 nan 0.000 0.435 74 V N 3.679 123.453 119.914 -0.234 0.000 2.479 74 V HA 0.021 4.141 4.120 -0.000 0.000 0.281 74 V C 0.779 176.790 176.094 -0.139 0.000 1.031 74 V CA -0.434 61.745 62.300 -0.201 0.000 1.038 74 V CB 0.518 32.105 31.823 -0.393 0.000 0.981 74 V HN 0.175 nan 8.190 nan 0.000 0.478 75 Q N 3.940 123.659 119.800 -0.136 0.000 2.398 75 Q HA -0.090 4.250 4.340 -0.000 0.000 0.329 75 Q C 0.549 176.448 176.000 -0.168 0.000 1.079 75 Q CA 0.679 56.356 55.803 -0.209 0.000 1.041 75 Q CB -0.135 28.460 28.738 -0.238 0.000 1.084 75 Q HN 0.878 nan 8.270 nan 0.000 0.386 76 Y N -0.098 120.162 120.300 -0.065 0.000 4.604 76 Y HA -0.379 4.171 4.550 -0.000 0.000 0.217 76 Y C 1.627 177.224 175.900 -0.504 0.000 1.048 76 Y CA -0.106 57.770 58.100 -0.372 0.000 1.873 76 Y CB -1.517 36.758 38.460 -0.308 0.000 1.614 76 Y HN 0.896 nan 8.280 nan 0.000 0.610 77 G N 1.116 109.832 108.800 -0.139 0.000 2.446 77 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 77 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 77 G C 1.256 176.085 174.900 -0.118 0.000 1.168 77 G CA 1.185 46.194 45.100 -0.152 0.000 0.771 77 G HN 0.783 nan 8.290 nan 0.000 0.551 78 W N 1.077 122.380 121.300 0.005 0.000 2.302 78 W HA -0.209 4.451 4.660 -0.000 0.000 0.320 78 W C 1.872 178.410 176.519 0.031 0.000 1.241 78 W CA 1.177 58.535 57.345 0.022 0.000 1.264 78 W CB -1.502 27.976 29.460 0.030 0.000 1.154 78 W HN 0.224 nan 8.180 nan 0.000 0.483 79 L N 1.747 122.253 121.223 -1.195 0.000 2.079 79 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 79 L C 2.509 179.106 176.870 -0.454 0.000 1.081 79 L CA 1.711 55.851 54.840 -1.167 0.000 0.752 79 L CB -1.098 39.956 42.059 -1.675 0.000 0.896 79 L HN 0.039 nan 8.230 nan 0.000 0.433 80 I N -1.046 119.319 120.570 -0.342 0.000 2.090 80 I HA -0.269 3.901 4.170 -0.000 0.000 0.236 80 I C 2.663 178.769 176.117 -0.018 0.000 1.064 80 I CA 1.109 62.321 61.300 -0.146 0.000 1.324 80 I CB -0.589 37.341 38.000 -0.117 0.000 1.044 80 I HN 0.326 nan 8.210 nan 0.000 0.399 81 R N 1.782 122.290 120.500 0.014 0.000 2.171 81 R HA -0.255 4.085 4.340 -0.000 0.000 0.232 81 R C 1.879 178.281 176.300 0.170 0.000 1.116 81 R CA 2.565 58.732 56.100 0.112 0.000 0.901 81 R CB -1.440 28.930 30.300 0.116 0.000 0.850 81 R HN 0.499 nan 8.270 nan 0.000 0.431 82 N N 0.246 119.042 118.700 0.159 0.000 2.106 82 N HA -0.265 4.475 4.740 -0.000 0.000 0.200 82 N C 2.071 177.673 175.510 0.153 0.000 1.014 82 N CA 2.022 55.176 53.050 0.174 0.000 0.891 82 N CB -0.391 38.199 38.487 0.172 0.000 1.069 82 N HN 0.206 nan 8.380 nan 0.000 0.490 83 L N -0.015 121.248 121.223 0.066 0.000 2.012 83 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 83 L C 2.545 179.636 176.870 0.369 0.000 1.073 83 L CA 1.409 56.313 54.840 0.107 0.000 0.748 83 L CB -0.609 41.461 42.059 0.018 0.000 0.891 83 L HN 0.326 nan 8.230 nan 0.000 0.431 84 H N -0.192 118.990 119.070 0.187 0.000 2.290 84 H HA -0.185 4.371 4.556 -0.000 0.000 0.298 84 H C 2.093 177.567 175.328 0.243 0.000 1.087 84 H CA 1.796 57.958 56.048 0.190 0.000 1.291 84 H CB -0.112 29.726 29.762 0.127 0.000 1.369 84 H HN 0.320 nan 8.280 nan 0.000 0.492 85 A N 0.293 123.271 122.820 0.263 0.000 1.865 85 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 85 A C 2.279 180.042 177.584 0.299 0.000 1.191 85 A CA 2.087 54.261 52.037 0.228 0.000 0.623 85 A CB -0.795 18.365 19.000 0.267 0.000 0.826 85 A HN 0.664 nan 8.150 nan 0.000 0.444 86 N N -0.147 118.803 118.700 0.416 0.000 2.244 86 N HA 0.007 4.747 4.740 -0.000 0.000 0.183 86 N C 1.754 177.674 175.510 0.683 0.000 1.016 86 N CA 1.053 54.462 53.050 0.598 0.000 0.866 86 N CB -0.368 38.513 38.487 0.656 0.000 0.980 86 N HN 0.487 nan 8.380 nan 0.000 0.430 87 G N 0.881 110.041 108.800 0.599 0.000 2.529 87 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.219 87 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.219 87 G C 1.617 176.618 174.900 0.169 0.000 1.177 87 G CA 1.178 46.359 45.100 0.135 0.000 0.773 87 G HN 0.407 nan 8.290 nan 0.000 0.573 88 A N 0.786 123.696 122.820 0.150 0.000 1.881 88 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 88 A C 2.732 180.475 177.584 0.265 0.000 1.215 88 A CA 2.866 54.974 52.037 0.119 0.000 0.648 88 A CB -1.087 17.947 19.000 0.056 0.000 0.832 88 A HN 0.389 nan 8.150 nan 0.000 0.455 89 S N -0.967 114.952 115.700 0.366 0.000 2.359 89 S HA -0.181 4.289 4.470 -0.000 0.000 0.222 89 S C 1.646 176.543 174.600 0.496 0.000 1.038 89 S CA 1.751 60.260 58.200 0.515 0.000 1.051 89 S CB -0.642 62.978 63.200 0.701 0.000 0.944 89 S HN 0.498 nan 8.310 nan 0.000 0.433 90 F N 0.566 120.701 119.950 0.307 0.000 2.250 90 F HA -0.065 4.462 4.527 -0.000 0.000 0.301 90 F C 1.933 177.799 175.800 0.111 0.000 1.077 90 F CA 0.756 58.849 58.000 0.156 0.000 1.348 90 F CB -0.424 38.487 39.000 -0.148 0.000 1.040 90 F HN 0.136 nan 8.300 nan 0.000 0.509 91 F N -0.045 119.937 119.950 0.053 0.000 2.014 91 F HA -0.223 4.304 4.527 -0.000 0.000 0.295 91 F C 2.204 177.889 175.800 -0.191 0.000 1.145 91 F CA 1.452 59.368 58.000 -0.140 0.000 1.178 91 F CB -1.232 37.597 39.000 -0.285 0.000 0.972 91 F HN -0.109 nan 8.300 nan 0.000 0.476 92 F N 0.471 120.477 119.950 0.092 0.000 2.147 92 F HA -0.296 4.231 4.527 -0.000 0.000 0.301 92 F C 2.402 178.276 175.800 0.123 0.000 1.084 92 F CA 1.740 59.646 58.000 -0.157 0.000 1.268 92 F CB -0.842 37.957 39.000 -0.336 0.000 1.009 92 F HN 0.009 nan 8.300 nan 0.000 0.486 93 I N -1.074 119.797 120.570 0.501 0.000 2.058 93 I HA -0.392 3.778 4.170 -0.000 0.000 0.235 93 I C 2.552 178.776 176.117 0.177 0.000 1.053 93 I CA 1.477 63.017 61.300 0.399 0.000 1.313 93 I CB -0.887 37.183 38.000 0.117 0.000 1.039 93 I HN 0.183 nan 8.210 nan 0.000 0.396 94 C N 0.650 120.011 119.300 0.102 0.000 2.375 94 C HA -0.260 4.200 4.460 -0.000 0.000 0.274 94 C C 2.803 177.783 174.990 -0.017 0.000 1.190 94 C CA 1.227 60.265 59.018 0.034 0.000 1.775 94 C CB -0.987 26.795 27.740 0.069 0.000 2.067 94 C HN 0.523 nan 8.230 nan 0.000 0.463 95 I N -0.588 119.961 120.570 -0.035 0.000 2.286 95 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 95 I C 2.127 178.207 176.117 -0.062 0.000 1.115 95 I CA 1.758 62.996 61.300 -0.103 0.000 1.392 95 I CB -0.227 37.599 38.000 -0.291 0.000 1.065 95 I HN 0.204 nan 8.210 nan 0.000 0.418 96 F N 0.754 120.769 119.950 0.109 0.000 2.171 96 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 96 F C 2.179 178.008 175.800 0.050 0.000 1.090 96 F CA 1.345 59.410 58.000 0.107 0.000 1.293 96 F CB -0.742 38.362 39.000 0.173 0.000 1.013 96 F HN 0.017 nan 8.300 nan 0.000 0.486 97 L N -1.320 119.981 121.223 0.130 0.000 2.044 97 L HA -0.197 4.142 4.340 -0.000 0.000 0.205 97 L C 2.438 179.371 176.870 0.105 0.000 1.075 97 L CA 1.553 56.400 54.840 0.012 0.000 0.747 97 L CB -1.125 40.607 42.059 -0.544 0.000 0.903 97 L HN 0.122 nan 8.230 nan 0.000 0.435 98 H N 0.690 119.751 119.070 -0.015 0.000 2.390 98 H HA -0.181 4.375 4.556 -0.000 0.000 0.298 98 H C 2.137 177.532 175.328 0.112 0.000 1.106 98 H CA 1.863 57.986 56.048 0.125 0.000 1.297 98 H CB 0.016 29.838 29.762 0.100 0.000 1.375 98 H HN 0.220 nan 8.280 nan 0.000 0.509 99 I N -0.674 119.983 120.570 0.145 0.000 2.286 99 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 99 I C 2.750 178.971 176.117 0.172 0.000 1.104 99 I CA 0.852 62.221 61.300 0.115 0.000 1.397 99 I CB -0.835 37.232 38.000 0.111 0.000 1.072 99 I HN 0.451 nan 8.210 nan 0.000 0.417 100 G N 1.635 110.536 108.800 0.168 0.000 2.628 100 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.217 100 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.217 100 G C 1.751 176.751 174.900 0.167 0.000 1.240 100 G CA 1.056 46.262 45.100 0.176 0.000 0.792 100 G HN 0.195 nan 8.290 nan 0.000 0.593 101 R N 1.268 121.817 120.500 0.082 0.000 2.179 101 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 101 R C 2.708 179.043 176.300 0.059 0.000 1.119 101 R CA 2.791 58.903 56.100 0.019 0.000 0.915 101 R CB -1.591 28.654 30.300 -0.092 0.000 0.870 101 R HN 0.340 nan 8.270 nan 0.000 0.432 102 G N 1.641 110.442 108.800 0.001 0.000 2.547 102 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.221 102 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.221 102 G C 1.569 176.591 174.900 0.203 0.000 1.140 102 G CA 1.183 46.349 45.100 0.110 0.000 0.760 102 G HN 0.409 nan 8.290 nan 0.000 0.583 103 L N -0.675 120.723 121.223 0.292 0.000 2.005 103 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 103 L C 2.527 179.511 176.870 0.190 0.000 1.072 103 L CA 1.976 56.993 54.840 0.294 0.000 0.744 103 L CB -0.991 41.280 42.059 0.353 0.000 0.895 103 L HN 0.349 nan 8.230 nan 0.000 0.433 104 Y N -1.291 118.937 120.300 -0.120 0.000 2.352 104 Y HA -0.217 4.332 4.550 -0.000 0.000 0.292 104 Y C 0.988 176.558 175.900 -0.550 0.000 1.136 104 Y CA 1.479 59.200 58.100 -0.632 0.000 1.227 104 Y CB -0.086 37.602 38.460 -1.288 0.000 0.991 104 Y HN 0.323 nan 8.280 nan 0.000 0.545 105 Y N -0.246 119.929 120.300 -0.208 0.000 2.681 105 Y HA 0.348 4.898 4.550 -0.000 0.000 0.267 105 Y C 1.443 177.099 175.900 -0.405 0.000 1.166 105 Y CA -0.347 57.593 58.100 -0.266 0.000 1.209 105 Y CB 0.361 38.804 38.460 -0.028 0.000 1.161 105 Y HN 0.099 nan 8.280 nan 0.000 0.534 106 G N 0.359 108.895 108.800 -0.439 0.000 2.421 106 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.300 106 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.300 106 G C 1.025 175.290 174.900 -1.059 0.000 0.974 106 G CA 0.910 45.288 45.100 -1.203 0.000 1.062 106 G HN 0.430 nan 8.290 nan 0.000 0.514 107 S N -0.690 114.650 115.700 -0.600 0.000 2.453 107 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 107 S C 1.844 176.126 174.600 -0.530 0.000 1.005 107 S CA 1.290 59.183 58.200 -0.511 0.000 0.949 107 S CB -0.296 62.797 63.200 -0.178 0.000 0.774 107 S HN 0.974 nan 8.310 nan 0.000 0.510 108 Y N 0.824 120.788 120.300 -0.559 0.000 2.736 108 Y HA 0.134 4.684 4.550 -0.000 0.000 0.298 108 Y C 1.246 176.746 175.900 -0.666 0.000 1.156 108 Y CA 0.062 57.613 58.100 -0.916 0.000 1.384 108 Y CB -1.023 36.341 38.460 -1.827 0.000 0.976 108 Y HN 0.168 nan 8.280 nan 0.000 0.556 109 L N -0.771 120.038 121.223 -0.689 0.000 2.558 109 L HA -0.020 4.320 4.340 -0.000 0.000 0.225 109 L C 0.510 177.296 176.870 -0.139 0.000 1.128 109 L CA 0.229 54.791 54.840 -0.463 0.000 0.868 109 L CB -0.299 41.395 42.059 -0.608 0.000 1.006 109 L HN 0.249 nan 8.230 nan 0.000 0.454 110 Y N 0.804 121.019 120.300 -0.142 0.000 2.740 110 Y HA 0.069 4.619 4.550 -0.000 0.000 0.356 110 Y C 1.515 177.409 175.900 -0.009 0.000 1.101 110 Y CA -1.037 57.035 58.100 -0.048 0.000 1.477 110 Y CB -1.216 37.240 38.460 -0.006 0.000 1.296 110 Y HN 0.084 nan 8.280 nan 0.000 0.507 111 K N 0.152 120.611 120.400 0.098 0.000 2.298 111 K HA -0.415 3.905 4.320 -0.000 0.000 0.206 111 K C 1.575 178.239 176.600 0.107 0.000 0.807 111 K CA 2.816 59.147 56.287 0.073 0.000 1.023 111 K CB -0.307 32.200 32.500 0.013 0.000 1.086 111 K HN 0.403 nan 8.250 nan 0.000 0.566 112 E N -0.090 120.060 120.200 -0.084 0.000 2.049 112 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 112 E C 2.129 178.602 176.600 -0.212 0.000 1.007 112 E CA 2.085 58.250 56.400 -0.392 0.000 0.809 112 E CB -0.415 28.632 29.700 -1.088 0.000 0.749 112 E HN 0.357 nan 8.360 nan 0.000 0.450 113 T N 0.735 115.263 114.554 -0.043 0.000 2.685 113 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 113 T C 1.234 176.082 174.700 0.247 0.000 1.034 113 T CA 1.480 63.619 62.100 0.065 0.000 1.149 113 T CB -0.390 68.519 68.868 0.068 0.000 0.860 113 T HN 0.408 nan 8.240 nan 0.000 0.449 114 W N 2.421 123.775 121.300 0.090 0.000 2.380 114 W HA -0.149 4.511 4.660 -0.000 0.000 0.317 114 W C 1.905 178.501 176.519 0.128 0.000 1.196 114 W CA 0.951 58.373 57.345 0.127 0.000 1.307 114 W CB -0.642 28.866 29.460 0.080 0.000 1.157 114 W HN 0.193 nan 8.180 nan 0.000 0.483 115 N N 0.495 119.382 118.700 0.313 0.000 2.060 115 N HA -0.239 4.501 4.740 -0.000 0.000 0.195 115 N C 1.833 177.451 175.510 0.180 0.000 1.028 115 N CA 3.373 56.605 53.050 0.303 0.000 0.861 115 N CB -1.294 37.385 38.487 0.321 0.000 1.029 115 N HN 0.337 nan 8.380 nan 0.000 0.428 116 T N -1.968 112.684 114.554 0.163 0.000 2.759 116 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 116 T C 2.083 176.804 174.700 0.036 0.000 1.042 116 T CA 1.573 63.779 62.100 0.177 0.000 1.140 116 T CB -1.073 67.993 68.868 0.331 0.000 0.864 116 T HN 0.252 nan 8.240 nan 0.000 0.455 117 G N 1.798 110.604 108.800 0.010 0.000 2.514 117 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 117 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 117 G C 1.679 176.371 174.900 -0.347 0.000 1.198 117 G CA 1.604 46.551 45.100 -0.254 0.000 0.780 117 G HN 0.523 nan 8.290 nan 0.000 0.565 118 V N 1.870 121.484 119.914 -0.501 0.000 2.231 118 V HA -0.272 3.848 4.120 -0.000 0.000 0.250 118 V C 2.788 178.702 176.094 -0.301 0.000 1.058 118 V CA 1.706 63.652 62.300 -0.589 0.000 1.022 118 V CB -0.757 30.404 31.823 -1.104 0.000 0.640 118 V HN 0.285 nan 8.190 nan 0.000 0.445 119 I N -0.273 120.233 120.570 -0.106 0.000 2.113 119 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 119 I C 2.482 178.556 176.117 -0.073 0.000 1.057 119 I CA 2.110 63.416 61.300 0.009 0.000 1.314 119 I CB -1.153 36.898 38.000 0.086 0.000 1.022 119 I HN 0.303 nan 8.210 nan 0.000 0.408 120 L N -0.377 120.770 121.223 -0.128 0.000 1.971 120 L HA -0.272 4.068 4.340 -0.000 0.000 0.215 120 L C 2.612 179.356 176.870 -0.209 0.000 1.072 120 L CA 1.255 55.994 54.840 -0.169 0.000 0.758 120 L CB -0.845 41.072 42.059 -0.237 0.000 0.889 120 L HN 0.225 nan 8.230 nan 0.000 0.433 121 L N -0.308 120.768 121.223 -0.244 0.000 1.963 121 L HA -0.280 4.060 4.340 -0.000 0.000 0.220 121 L C 2.414 179.173 176.870 -0.184 0.000 1.076 121 L CA 1.864 56.548 54.840 -0.260 0.000 0.772 121 L CB -0.657 41.254 42.059 -0.248 0.000 0.892 121 L HN 0.107 nan 8.230 nan 0.000 0.435 122 L N -1.077 120.073 121.223 -0.121 0.000 1.991 122 L HA -0.376 3.964 4.340 -0.000 0.000 0.221 122 L C 2.406 179.257 176.870 -0.032 0.000 1.079 122 L CA 2.357 57.174 54.840 -0.038 0.000 0.778 122 L CB -1.306 40.753 42.059 -0.000 0.000 0.893 122 L HN 0.414 nan 8.230 nan 0.000 0.437 123 T N 0.171 114.690 114.554 -0.059 0.000 2.607 123 T HA -0.277 4.073 4.350 -0.000 0.000 0.267 123 T C 1.752 176.380 174.700 -0.120 0.000 1.049 123 T CA 1.873 63.935 62.100 -0.064 0.000 1.162 123 T CB -0.513 68.307 68.868 -0.080 0.000 0.863 123 T HN 0.201 nan 8.240 nan 0.000 0.424 124 L N 0.959 122.027 121.223 -0.259 0.000 2.010 124 L HA -0.185 4.155 4.340 -0.000 0.000 0.219 124 L C 2.384 179.116 176.870 -0.229 0.000 1.077 124 L CA 1.980 56.540 54.840 -0.465 0.000 0.773 124 L CB -0.783 40.762 42.059 -0.857 0.000 0.892 124 L HN 0.310 nan 8.230 nan 0.000 0.436 125 M N -1.080 118.500 119.600 -0.032 0.000 2.088 125 M HA -0.294 4.186 4.480 -0.000 0.000 0.256 125 M C 2.285 178.786 176.300 0.335 0.000 1.071 125 M CA 2.263 57.773 55.300 0.350 0.000 1.097 125 M CB -0.763 32.015 32.600 0.297 0.000 1.315 125 M HN 0.547 nan 8.290 nan 0.000 0.406 126 A N -0.078 122.854 122.820 0.187 0.000 1.851 126 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 126 A C 2.171 179.892 177.584 0.229 0.000 1.195 126 A CA 2.461 54.636 52.037 0.231 0.000 0.622 126 A CB -1.345 17.733 19.000 0.129 0.000 0.831 126 A HN 0.484 nan 8.150 nan 0.000 0.444 127 T N 0.471 115.087 114.554 0.105 0.000 2.565 127 T HA -0.220 4.130 4.350 -0.000 0.000 0.265 127 T C 2.164 177.000 174.700 0.226 0.000 1.082 127 T CA 2.454 64.618 62.100 0.108 0.000 1.173 127 T CB -0.707 68.130 68.868 -0.051 0.000 0.864 127 T HN 0.694 nan 8.240 nan 0.000 0.425 128 A N 0.949 123.868 122.820 0.165 0.000 2.024 128 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 128 A C 1.959 179.752 177.584 0.349 0.000 1.164 128 A CA 1.537 53.688 52.037 0.190 0.000 0.643 128 A CB -0.870 18.190 19.000 0.100 0.000 0.806 128 A HN 0.504 nan 8.150 nan 0.000 0.451 129 F N 1.667 121.783 119.950 0.276 0.000 2.014 129 F HA -0.180 4.347 4.527 -0.000 0.000 0.295 129 F C 2.397 178.359 175.800 0.269 0.000 1.145 129 F CA 2.223 60.417 58.000 0.323 0.000 1.178 129 F CB -1.188 37.962 39.000 0.251 0.000 0.972 129 F HN 0.164 nan 8.300 nan 0.000 0.476 130 V N 0.460 120.214 119.914 -0.267 0.000 2.324 130 V HA -0.176 3.944 4.120 -0.000 0.000 0.250 130 V C 2.574 178.577 176.094 -0.152 0.000 1.060 130 V CA 2.084 64.176 62.300 -0.346 0.000 1.042 130 V CB -2.310 29.334 31.823 -0.297 0.000 0.650 130 V HN 0.505 nan 8.190 nan 0.000 0.450 131 G N -1.093 107.466 108.800 -0.401 0.000 2.513 131 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.219 131 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.219 131 G C 1.517 176.337 174.900 -0.133 0.000 1.160 131 G CA 1.497 46.061 45.100 -0.893 0.000 0.767 131 G HN 0.639 nan 8.290 nan 0.000 0.571 132 Y N 1.249 121.530 120.300 -0.032 0.000 2.181 132 Y HA -0.084 4.466 4.550 -0.000 0.000 0.288 132 Y C 2.941 178.922 175.900 0.135 0.000 1.146 132 Y CA 1.081 59.239 58.100 0.097 0.000 1.164 132 Y CB -0.377 38.203 38.460 0.200 0.000 0.982 132 Y HN 0.055 nan 8.280 nan 0.000 0.515 133 V N 0.406 120.460 119.914 0.233 0.000 2.594 133 V HA -0.333 3.787 4.120 -0.000 0.000 0.253 133 V C 2.467 178.733 176.094 0.286 0.000 1.069 133 V CA 1.677 64.090 62.300 0.188 0.000 1.082 133 V CB -0.933 31.033 31.823 0.237 0.000 0.680 133 V HN 0.403 nan 8.190 nan 0.000 0.469 134 L N -0.027 121.321 121.223 0.208 0.000 1.978 134 L HA -0.197 4.143 4.340 -0.000 0.000 0.218 134 L C 0.090 177.157 176.870 0.327 0.000 1.075 134 L CA 2.081 57.045 54.840 0.206 0.000 0.767 134 L CB -2.162 39.793 42.059 -0.174 0.000 0.890 134 L HN 0.347 nan 8.230 nan 0.000 0.434 135 P HA -0.234 nan 4.420 nan 0.000 0.224 135 P C 0.206 177.768 177.300 0.437 0.000 1.142 135 P CA 0.943 64.182 63.100 0.231 0.000 0.778 135 P CB -0.125 31.613 31.700 0.064 0.000 0.764 136 W N -0.810 120.557 121.300 0.111 0.000 5.770 136 W HA -0.171 4.489 4.660 -0.000 0.000 0.389 136 W C 0.356 176.942 176.519 0.111 0.000 1.469 136 W CA 0.129 57.540 57.345 0.110 0.000 0.975 136 W CB -1.369 28.168 29.460 0.129 0.000 2.622 136 W HN -0.039 nan 8.180 nan 0.000 1.500 137 G N 0.335 109.171 108.800 0.061 0.000 2.532 137 G HA2 0.172 4.132 3.960 -0.000 0.000 0.291 137 G HA3 0.172 4.132 3.960 -0.000 0.000 0.291 137 G C 0.592 175.423 174.900 -0.115 0.000 1.349 137 G CA 0.041 45.140 45.100 -0.002 0.000 1.038 137 G HN 0.164 nan 8.290 nan 0.000 0.518 138 Q N -1.025 118.760 119.800 -0.025 0.000 2.030 138 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 138 Q C 2.821 178.950 176.000 0.215 0.000 0.986 138 Q CA 1.388 57.257 55.803 0.109 0.000 0.843 138 Q CB -0.334 28.489 28.738 0.143 0.000 0.904 138 Q HN 0.456 nan 8.270 nan 0.000 0.420 139 M N 0.180 119.855 119.600 0.126 0.000 2.065 139 M HA -0.126 4.354 4.480 -0.000 0.000 0.259 139 M C 2.284 178.597 176.300 0.021 0.000 1.071 139 M CA 1.350 56.741 55.300 0.152 0.000 1.109 139 M CB -1.633 31.079 32.600 0.187 0.000 1.313 139 M HN 0.031 nan 8.290 nan 0.000 0.408 140 S N 0.698 116.232 115.700 -0.277 0.000 2.406 140 S HA -0.244 4.226 4.470 -0.000 0.000 0.242 140 S C 1.727 176.182 174.600 -0.242 0.000 1.079 140 S CA 2.063 60.087 58.200 -0.293 0.000 1.133 140 S CB -0.801 62.246 63.200 -0.256 0.000 1.005 140 S HN 0.423 nan 8.310 nan 0.000 0.443 141 F N 0.650 120.247 119.950 -0.589 0.000 2.014 141 F HA -0.125 4.402 4.527 -0.000 0.000 0.295 141 F C 2.042 177.472 175.800 -0.616 0.000 1.145 141 F CA 1.654 59.111 58.000 -0.906 0.000 1.178 141 F CB -0.749 37.524 39.000 -1.210 0.000 0.972 141 F HN 0.239 nan 8.300 nan 0.000 0.476 142 W N 0.548 121.872 121.300 0.039 0.000 2.342 142 W HA -0.087 4.573 4.660 -0.000 0.000 0.297 142 W C 2.644 179.159 176.519 -0.008 0.000 1.213 142 W CA 1.206 58.563 57.345 0.020 0.000 1.251 142 W CB -1.352 28.171 29.460 0.104 0.000 1.136 142 W HN 0.212 nan 8.180 nan 0.000 0.526 143 G N 0.427 109.365 108.800 0.230 0.000 2.459 143 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 143 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 143 G C 1.699 176.762 174.900 0.270 0.000 1.183 143 G CA 1.805 47.052 45.100 0.245 0.000 0.776 143 G HN 0.328 nan 8.290 nan 0.000 0.552 144 A N 0.503 123.486 122.820 0.273 0.000 1.903 144 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 144 A C 2.541 180.255 177.584 0.218 0.000 1.191 144 A CA 2.863 55.112 52.037 0.354 0.000 0.638 144 A CB -1.247 17.671 19.000 -0.137 0.000 0.823 144 A HN 0.358 nan 8.150 nan 0.000 0.451 145 T N -0.826 113.647 114.554 -0.135 0.000 2.833 145 T HA -0.067 4.283 4.350 -0.000 0.000 0.269 145 T C 1.755 176.608 174.700 0.255 0.000 1.054 145 T CA 1.499 63.571 62.100 -0.048 0.000 1.135 145 T CB -0.314 68.425 68.868 -0.215 0.000 0.869 145 T HN 0.200 nan 8.240 nan 0.000 0.466 146 V N 1.060 121.104 119.914 0.217 0.000 2.326 146 V HA 0.036 4.156 4.120 -0.000 0.000 0.238 146 V C 2.405 178.592 176.094 0.156 0.000 1.038 146 V CA 0.733 63.145 62.300 0.188 0.000 1.032 146 V CB -0.608 31.290 31.823 0.125 0.000 0.675 146 V HN 0.385 nan 8.190 nan 0.000 0.467 147 I N 1.497 122.095 120.570 0.048 0.000 2.113 147 I HA -0.370 3.800 4.170 -0.000 0.000 0.242 147 I C 2.771 179.015 176.117 0.212 0.000 1.057 147 I CA 2.500 63.746 61.300 -0.091 0.000 1.314 147 I CB -1.096 36.488 38.000 -0.694 0.000 1.022 147 I HN 0.566 nan 8.210 nan 0.000 0.408 148 T N -1.488 113.328 114.554 0.438 0.000 2.652 148 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 148 T C 1.602 176.557 174.700 0.426 0.000 1.039 148 T CA 1.991 64.401 62.100 0.515 0.000 1.153 148 T CB -1.146 68.096 68.868 0.622 0.000 0.863 148 T HN 0.397 nan 8.240 nan 0.000 0.428 149 N N 0.928 119.841 118.700 0.356 0.000 2.247 149 N HA -0.092 4.648 4.740 -0.000 0.000 0.189 149 N C 1.824 177.425 175.510 0.152 0.000 1.009 149 N CA 0.899 54.093 53.050 0.241 0.000 0.872 149 N CB -0.500 38.163 38.487 0.295 0.000 0.980 149 N HN 0.384 nan 8.380 nan 0.000 0.436 150 L N -0.296 120.994 121.223 0.112 0.000 2.064 150 L HA -0.244 4.096 4.340 -0.000 0.000 0.216 150 L C 1.511 178.240 176.870 -0.235 0.000 1.077 150 L CA 1.370 56.144 54.840 -0.109 0.000 0.766 150 L CB -0.563 41.332 42.059 -0.272 0.000 0.890 150 L HN 0.231 nan 8.230 nan 0.000 0.435 151 F N -0.245 119.678 119.950 -0.046 0.000 2.546 151 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 151 F C 2.727 178.454 175.800 -0.122 0.000 1.120 151 F CA 0.999 58.952 58.000 -0.078 0.000 1.456 151 F CB -0.892 38.061 39.000 -0.078 0.000 1.088 151 F HN 0.161 nan 8.300 nan 0.000 0.572 152 S N -0.145 115.567 115.700 0.021 0.000 2.547 152 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 152 S C 2.076 176.574 174.600 -0.171 0.000 0.980 152 S CA 0.575 58.730 58.200 -0.075 0.000 0.941 152 S CB -0.591 62.646 63.200 0.062 0.000 0.763 152 S HN 0.262 nan 8.310 nan 0.000 0.532 153 A N 1.445 124.188 122.820 -0.128 0.000 2.016 153 A HA 0.338 4.658 4.320 -0.000 0.000 0.217 153 A C 0.988 178.478 177.584 -0.158 0.000 1.162 153 A CA 0.162 52.117 52.037 -0.137 0.000 0.662 153 A CB -0.537 18.382 19.000 -0.136 0.000 0.812 153 A HN 0.629 nan 8.150 nan 0.000 0.450 154 I N 2.271 122.747 120.570 -0.156 0.000 2.496 154 I HA 0.156 4.326 4.170 -0.000 0.000 0.285 154 I C -2.076 173.930 176.117 -0.185 0.000 1.080 154 I CA -1.917 59.295 61.300 -0.147 0.000 1.404 154 I CB 0.834 38.782 38.000 -0.087 0.000 1.403 154 I HN 0.125 nan 8.210 nan 0.000 0.539 155 P HA 0.096 nan 4.420 nan 0.000 0.274 155 P C -0.043 177.176 177.300 -0.135 0.000 1.231 155 P CA 0.309 63.259 63.100 -0.249 0.000 0.790 155 P CB 0.811 32.242 31.700 -0.449 0.000 0.951 156 Y N -0.491 119.756 120.300 -0.088 0.000 2.836 156 Y HA -0.409 4.141 4.550 -0.000 0.000 0.470 156 Y C 2.265 178.117 175.900 -0.080 0.000 1.166 156 Y CA 0.703 58.770 58.100 -0.056 0.000 2.656 156 Y CB -2.025 36.416 38.460 -0.033 0.000 1.181 156 Y HN 0.293 nan 8.280 nan 0.000 0.620 157 I N 0.531 121.175 120.570 0.123 0.000 2.381 157 I HA -0.161 4.009 4.170 -0.000 0.000 0.255 157 I C 2.075 178.129 176.117 -0.104 0.000 1.140 157 I CA 1.801 63.088 61.300 -0.022 0.000 1.404 157 I CB -1.236 36.755 38.000 -0.016 0.000 1.075 157 I HN 0.506 nan 8.210 nan 0.000 0.433 158 G N 1.706 110.453 108.800 -0.088 0.000 2.838 158 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.215 158 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.215 158 G C 1.356 176.169 174.900 -0.145 0.000 1.327 158 G CA 1.437 46.451 45.100 -0.145 0.000 0.802 158 G HN 0.506 nan 8.290 nan 0.000 0.658 159 H N 0.257 119.285 119.070 -0.069 0.000 2.472 159 H HA -0.095 4.461 4.556 -0.000 0.000 0.296 159 H C 2.842 178.073 175.328 -0.162 0.000 1.120 159 H CA 1.786 57.775 56.048 -0.098 0.000 1.250 159 H CB -0.754 28.972 29.762 -0.059 0.000 1.366 159 H HN 0.309 nan 8.280 nan 0.000 0.524 160 T N 0.872 115.366 114.554 -0.101 0.000 2.770 160 T HA -0.036 4.314 4.350 -0.000 0.000 0.258 160 T C 2.434 176.785 174.700 -0.582 0.000 1.039 160 T CA 0.455 62.377 62.100 -0.296 0.000 1.143 160 T CB -0.451 68.213 68.868 -0.341 0.000 0.866 160 T HN 0.148 nan 8.240 nan 0.000 0.428 161 L N 1.262 122.143 121.223 -0.571 0.000 2.103 161 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 161 L C 2.389 179.024 176.870 -0.392 0.000 1.080 161 L CA 1.263 55.766 54.840 -0.561 0.000 0.764 161 L CB -0.416 41.493 42.059 -0.249 0.000 0.890 161 L HN 0.156 nan 8.230 nan 0.000 0.435 162 V N -0.612 119.096 119.914 -0.343 0.000 2.223 162 V HA -0.346 3.774 4.120 -0.000 0.000 0.244 162 V C 2.305 178.152 176.094 -0.413 0.000 1.045 162 V CA 2.037 64.047 62.300 -0.483 0.000 1.000 162 V CB -0.822 30.631 31.823 -0.617 0.000 0.635 162 V HN 0.606 nan 8.190 nan 0.000 0.445 163 E N -0.418 119.632 120.200 -0.249 0.000 2.246 163 E HA -0.347 4.003 4.350 -0.000 0.000 0.232 163 E C 1.988 178.659 176.600 0.119 0.000 1.087 163 E CA 2.896 59.301 56.400 0.008 0.000 0.964 163 E CB -0.310 29.412 29.700 0.038 0.000 0.827 163 E HN 0.632 nan 8.360 nan 0.000 0.476 164 W N 0.102 121.396 121.300 -0.010 0.000 2.311 164 W HA -0.161 4.499 4.660 -0.000 0.000 0.326 164 W C 2.813 179.358 176.519 0.043 0.000 1.239 164 W CA 1.109 58.457 57.345 0.006 0.000 1.258 164 W CB -1.666 27.783 29.460 -0.019 0.000 1.165 164 W HN 0.382 nan 8.180 nan 0.000 0.466 165 A N 0.358 123.318 122.820 0.234 0.000 1.893 165 A HA -0.273 4.047 4.320 -0.000 0.000 0.222 165 A C 1.845 179.707 177.584 0.463 0.000 1.309 165 A CA 2.859 55.043 52.037 0.244 0.000 0.681 165 A CB -1.627 17.394 19.000 0.035 0.000 0.842 165 A HN 0.400 nan 8.150 nan 0.000 0.468 166 W N -1.878 119.553 121.300 0.218 0.000 2.467 166 W HA 0.297 4.957 4.660 -0.000 0.000 0.275 166 W C 1.998 178.576 176.519 0.098 0.000 1.239 166 W CA 0.735 58.156 57.345 0.126 0.000 1.266 166 W CB -1.518 28.002 29.460 0.100 0.000 1.112 166 W HN 0.853 nan 8.180 nan 0.000 0.576 167 G N -0.300 108.702 108.800 0.337 0.000 2.189 167 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.267 167 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.267 167 G C 0.635 175.605 174.900 0.116 0.000 0.975 167 G CA 0.718 45.936 45.100 0.196 0.000 0.644 167 G HN 0.643 nan 8.290 nan 0.000 0.537 168 G N -1.857 107.058 108.800 0.192 0.000 3.195 168 G HA2 0.628 4.588 3.960 -0.000 0.000 0.217 168 G HA3 0.628 4.588 3.960 -0.000 0.000 0.217 168 G C 0.066 175.084 174.900 0.197 0.000 1.166 168 G CA -0.140 45.008 45.100 0.079 0.000 0.812 168 G HN 0.303 nan 8.290 nan 0.000 0.617 169 F N 0.786 120.895 119.950 0.265 0.000 2.746 169 F HA 0.380 4.907 4.527 -0.000 0.000 0.320 169 F C 0.869 176.896 175.800 0.379 0.000 1.097 169 F CA 0.119 58.301 58.000 0.303 0.000 1.195 169 F CB 1.207 40.310 39.000 0.172 0.000 1.056 169 F HN 0.460 nan 8.300 nan 0.000 0.562 170 S N -0.750 115.189 115.700 0.399 0.000 2.565 170 S HA 0.407 4.877 4.470 -0.000 0.000 0.269 170 S C -0.925 173.399 174.600 -0.460 0.000 1.153 170 S CA -0.830 57.290 58.200 -0.133 0.000 0.835 170 S CB 1.565 64.744 63.200 -0.034 0.000 1.122 170 S HN -0.210 nan 8.310 nan 0.000 0.462 171 V N 2.902 122.166 119.914 -1.083 0.000 2.400 171 V HA 0.308 4.428 4.120 -0.000 0.000 0.263 171 V C 0.140 176.091 176.094 -0.238 0.000 1.026 171 V CA 0.719 62.476 62.300 -0.906 0.000 1.077 171 V CB -0.521 30.552 31.823 -1.250 0.000 1.054 171 V HN 0.882 nan 8.190 nan 0.000 0.477 172 D N 3.115 123.472 120.400 -0.071 0.000 2.732 172 D HA 0.214 4.854 4.640 -0.000 0.000 0.292 172 D C 1.057 177.349 176.300 -0.013 0.000 1.135 172 D CA -0.752 53.289 54.000 0.068 0.000 1.071 172 D CB 1.500 42.322 40.800 0.037 0.000 1.457 172 D HN 0.252 nan 8.370 nan 0.000 0.547 173 N N 0.638 119.289 118.700 -0.082 0.000 2.103 173 N HA -0.179 4.561 4.740 -0.000 0.000 0.200 173 N C -1.196 174.228 175.510 -0.144 0.000 1.016 173 N CA 3.230 56.157 53.050 -0.205 0.000 0.890 173 N CB -0.732 37.659 38.487 -0.159 0.000 1.075 173 N HN 0.301 nan 8.380 nan 0.000 0.506 174 P HA -0.225 nan 4.420 nan 0.000 0.219 174 P C 0.963 178.279 177.300 0.026 0.000 1.153 174 P CA 2.046 65.145 63.100 -0.002 0.000 0.865 174 P CB -0.358 31.359 31.700 0.029 0.000 0.788 175 T N 0.892 115.437 114.554 -0.015 0.000 2.614 175 T HA -0.146 4.203 4.350 -0.000 0.000 0.263 175 T C 1.899 176.516 174.700 -0.139 0.000 1.055 175 T CA 1.219 63.272 62.100 -0.080 0.000 1.162 175 T CB -1.156 67.553 68.868 -0.265 0.000 0.863 175 T HN 0.016 nan 8.240 nan 0.000 0.414 176 L N 1.870 122.942 121.223 -0.251 0.000 2.064 176 L HA -0.216 4.124 4.340 -0.000 0.000 0.216 176 L C 2.586 179.479 176.870 0.038 0.000 1.077 176 L CA 2.548 57.247 54.840 -0.235 0.000 0.766 176 L CB -1.443 40.187 42.059 -0.716 0.000 0.890 176 L HN 0.564 nan 8.230 nan 0.000 0.435 177 T N -1.553 113.017 114.554 0.026 0.000 2.668 177 T HA -0.240 4.110 4.350 -0.000 0.000 0.262 177 T C 1.911 176.771 174.700 0.268 0.000 1.045 177 T CA 1.170 63.358 62.100 0.147 0.000 1.152 177 T CB -0.762 68.147 68.868 0.067 0.000 0.864 177 T HN 0.603 nan 8.240 nan 0.000 0.419 178 R N 0.231 120.869 120.500 0.231 0.000 2.159 178 R HA -0.042 4.298 4.340 -0.000 0.000 0.237 178 R C 2.017 178.527 176.300 0.350 0.000 1.131 178 R CA 1.314 57.564 56.100 0.251 0.000 0.982 178 R CB -0.912 29.526 30.300 0.230 0.000 0.868 178 R HN 0.328 nan 8.270 nan 0.000 0.453 179 F N 0.849 120.879 119.950 0.133 0.000 2.163 179 F HA -0.004 4.523 4.527 -0.000 0.000 0.297 179 F C 2.160 178.082 175.800 0.204 0.000 1.094 179 F CA 0.531 58.601 58.000 0.116 0.000 1.290 179 F CB -0.742 38.307 39.000 0.083 0.000 1.017 179 F HN -0.051 nan 8.300 nan 0.000 0.483 180 F N 0.611 120.755 119.950 0.324 0.000 2.046 180 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 180 F C 2.408 178.387 175.800 0.299 0.000 1.123 180 F CA 1.718 59.901 58.000 0.306 0.000 1.199 180 F CB -0.560 38.644 39.000 0.340 0.000 0.972 180 F HN -0.084 nan 8.300 nan 0.000 0.474 181 A N 0.675 123.549 122.820 0.089 0.000 1.927 181 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 181 A C 2.071 179.631 177.584 -0.040 0.000 1.185 181 A CA 2.031 54.017 52.037 -0.085 0.000 0.639 181 A CB -1.325 17.686 19.000 0.019 0.000 0.820 181 A HN 0.545 nan 8.150 nan 0.000 0.451 182 L N -0.927 120.314 121.223 0.030 0.000 1.994 182 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 182 L C 2.318 179.206 176.870 0.029 0.000 1.071 182 L CA 2.831 57.673 54.840 0.004 0.000 0.745 182 L CB -1.257 40.763 42.059 -0.064 0.000 0.892 182 L HN 0.639 nan 8.230 nan 0.000 0.431 183 H N -1.389 117.658 119.070 -0.039 0.000 2.387 183 H HA -0.256 4.300 4.556 -0.000 0.000 0.299 183 H C 2.053 177.359 175.328 -0.038 0.000 1.099 183 H CA 2.214 58.242 56.048 -0.033 0.000 1.315 183 H CB -0.492 29.286 29.762 0.027 0.000 1.380 183 H HN 0.434 nan 8.280 nan 0.000 0.513 184 F N -0.460 119.317 119.950 -0.287 0.000 2.102 184 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 184 F C 2.239 177.969 175.800 -0.117 0.000 1.105 184 F CA 1.101 58.908 58.000 -0.322 0.000 1.239 184 F CB -0.146 38.563 39.000 -0.484 0.000 0.991 184 F HN 0.317 nan 8.300 nan 0.000 0.474 185 L N 0.692 122.088 121.223 0.289 0.000 1.988 185 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 185 L C 2.101 179.094 176.870 0.206 0.000 1.071 185 L CA 1.707 56.728 54.840 0.301 0.000 0.744 185 L CB -1.184 40.940 42.059 0.108 0.000 0.893 185 L HN 0.224 nan 8.230 nan 0.000 0.433 186 L N -0.205 121.041 121.223 0.037 0.000 2.011 186 L HA -0.288 4.052 4.340 -0.000 0.000 0.225 186 L C 0.135 176.949 176.870 -0.092 0.000 1.084 186 L CA 2.392 57.216 54.840 -0.026 0.000 0.791 186 L CB -2.304 39.721 42.059 -0.056 0.000 0.898 186 L HN 0.284 nan 8.230 nan 0.000 0.440 187 P HA -0.238 nan 4.420 nan 0.000 0.217 187 P C 1.537 178.672 177.300 -0.274 0.000 1.158 187 P CA 1.785 64.682 63.100 -0.338 0.000 0.887 187 P CB -0.130 31.235 31.700 -0.559 0.000 0.792 188 F N -0.462 119.460 119.950 -0.047 0.000 2.161 188 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 188 F C 2.481 178.266 175.800 -0.024 0.000 1.089 188 F CA 1.105 59.091 58.000 -0.023 0.000 1.282 188 F CB -1.108 37.892 39.000 0.001 0.000 1.010 188 F HN -0.094 nan 8.300 nan 0.000 0.485 189 A N 0.436 123.338 122.820 0.138 0.000 1.902 189 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 189 A C 2.177 179.777 177.584 0.028 0.000 1.181 189 A CA 1.550 53.629 52.037 0.070 0.000 0.623 189 A CB -1.018 18.007 19.000 0.041 0.000 0.818 189 A HN 0.388 nan 8.150 nan 0.000 0.443 190 I N -0.289 120.273 120.570 -0.013 0.000 2.099 190 I HA -0.314 3.856 4.170 -0.000 0.000 0.239 190 I C 3.030 179.139 176.117 -0.012 0.000 1.066 190 I CA 1.151 62.429 61.300 -0.037 0.000 1.324 190 I CB -0.448 37.504 38.000 -0.079 0.000 1.037 190 I HN 0.363 nan 8.210 nan 0.000 0.401 191 A N 0.905 123.723 122.820 -0.003 0.000 1.915 191 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 191 A C 2.370 179.971 177.584 0.029 0.000 1.198 191 A CA 2.492 54.539 52.037 0.016 0.000 0.647 191 A CB -1.712 17.321 19.000 0.055 0.000 0.825 191 A HN 0.538 nan 8.150 nan 0.000 0.456 192 G N -0.109 108.719 108.800 0.046 0.000 2.484 192 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 192 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 192 G C 1.523 176.439 174.900 0.027 0.000 1.219 192 G CA 1.145 46.266 45.100 0.036 0.000 0.791 192 G HN 0.531 nan 8.290 nan 0.000 0.550 193 I N 1.046 121.634 120.570 0.031 0.000 2.194 193 I HA -0.238 3.932 4.170 -0.000 0.000 0.246 193 I C 2.970 179.120 176.117 0.055 0.000 1.093 193 I CA 1.654 62.981 61.300 0.045 0.000 1.355 193 I CB -0.987 37.032 38.000 0.032 0.000 1.046 193 I HN 0.117 nan 8.210 nan 0.000 0.413 194 T N 1.680 116.246 114.554 0.020 0.000 2.665 194 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 194 T C 1.982 176.717 174.700 0.057 0.000 1.035 194 T CA 1.468 63.585 62.100 0.028 0.000 1.151 194 T CB -0.279 68.583 68.868 -0.011 0.000 0.862 194 T HN 0.190 nan 8.240 nan 0.000 0.438 195 I N 0.822 121.401 120.570 0.016 0.000 2.248 195 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 195 I C 2.326 178.420 176.117 -0.038 0.000 1.107 195 I CA 1.490 62.779 61.300 -0.019 0.000 1.373 195 I CB -1.065 36.922 38.000 -0.022 0.000 1.055 195 I HN 0.326 nan 8.210 nan 0.000 0.418 196 I N -0.257 120.315 120.570 0.003 0.000 2.162 196 I HA -0.316 3.854 4.170 -0.000 0.000 0.238 196 I C 2.686 178.855 176.117 0.086 0.000 1.076 196 I CA 1.279 62.565 61.300 -0.024 0.000 1.353 196 I CB -0.681 37.348 38.000 0.049 0.000 1.063 196 I HN 0.197 nan 8.210 nan 0.000 0.408 197 H N 1.444 120.571 119.070 0.095 0.000 2.297 197 H HA -0.260 4.296 4.556 -0.000 0.000 0.289 197 H C 2.139 177.506 175.328 0.064 0.000 1.105 197 H CA 2.132 58.267 56.048 0.145 0.000 1.219 197 H CB -0.325 29.487 29.762 0.084 0.000 1.351 197 H HN 0.187 nan 8.280 nan 0.000 0.481 198 L N -0.830 120.396 121.223 0.005 0.000 2.131 198 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 198 L C 2.414 178.989 176.870 -0.491 0.000 1.092 198 L CA 1.677 56.354 54.840 -0.273 0.000 0.759 198 L CB -0.466 41.422 42.059 -0.285 0.000 0.903 198 L HN 0.431 nan 8.230 nan 0.000 0.435 199 T N -0.503 113.867 114.554 -0.307 0.000 2.668 199 T HA -0.150 4.200 4.350 -0.000 0.000 0.262 199 T C 1.596 176.191 174.700 -0.175 0.000 1.045 199 T CA 1.253 63.176 62.100 -0.295 0.000 1.152 199 T CB -0.232 68.455 68.868 -0.301 0.000 0.864 199 T HN 0.081 nan 8.240 nan 0.000 0.419 200 F N 1.027 120.916 119.950 -0.102 0.000 2.147 200 F HA -0.088 4.439 4.527 -0.000 0.000 0.301 200 F C 2.076 177.796 175.800 -0.134 0.000 1.084 200 F CA 0.609 58.562 58.000 -0.079 0.000 1.268 200 F CB -0.954 38.024 39.000 -0.038 0.000 1.009 200 F HN 0.085 nan 8.300 nan 0.000 0.486 201 L N 0.093 121.317 121.223 0.002 0.000 1.943 201 L HA -0.274 4.066 4.340 -0.000 0.000 0.215 201 L C 2.322 179.173 176.870 -0.032 0.000 1.074 201 L CA 2.083 56.865 54.840 -0.098 0.000 0.759 201 L CB -1.233 40.755 42.059 -0.118 0.000 0.888 201 L HN 0.237 nan 8.230 nan 0.000 0.433 202 H N -1.011 118.012 119.070 -0.078 0.000 2.545 202 H HA -0.167 4.389 4.556 -0.000 0.000 0.294 202 H C 1.655 176.938 175.328 -0.076 0.000 1.083 202 H CA 0.601 56.605 56.048 -0.073 0.000 1.204 202 H CB 0.187 29.911 29.762 -0.063 0.000 1.350 202 H HN 0.501 nan 8.280 nan 0.000 0.582 203 E N 0.120 120.344 120.200 0.040 0.000 2.158 203 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 203 E C 2.197 178.766 176.600 -0.051 0.000 0.982 203 E CA 1.130 57.534 56.400 0.006 0.000 0.823 203 E CB 0.218 29.939 29.700 0.035 0.000 0.766 203 E HN 0.532 nan 8.360 nan 0.000 0.468 204 S N -1.061 114.548 115.700 -0.151 0.000 2.526 204 S HA 0.367 4.837 4.470 -0.000 0.000 0.220 204 S C 1.028 175.526 174.600 -0.172 0.000 1.017 204 S CA 0.359 58.420 58.200 -0.233 0.000 0.930 204 S CB 0.930 63.771 63.200 -0.598 0.000 0.856 204 S HN 0.294 nan 8.310 nan 0.000 0.497 205 G N 1.123 109.852 108.800 -0.118 0.000 2.796 205 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.571 205 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.571 205 G C -0.462 174.438 174.900 -0.000 0.000 1.370 205 G CA -0.484 44.597 45.100 -0.032 0.000 0.856 205 G HN 0.731 nan 8.290 nan 0.000 0.538 206 S N -0.482 115.274 115.700 0.094 0.000 2.652 206 S HA 0.470 4.940 4.470 -0.000 0.000 0.270 206 S C 1.112 175.895 174.600 0.305 0.000 1.243 206 S CA -0.008 58.340 58.200 0.247 0.000 0.999 206 S CB 1.576 64.891 63.200 0.193 0.000 0.973 206 S HN 0.854 nan 8.310 nan 0.000 0.544 207 N N 0.814 119.802 118.700 0.481 0.000 2.307 207 N HA 0.183 4.923 4.740 -0.000 0.000 0.278 207 N C -0.501 175.020 175.510 0.018 0.000 1.313 207 N CA -0.061 53.149 53.050 0.268 0.000 0.938 207 N CB 0.161 38.768 38.487 0.201 0.000 1.057 207 N HN 0.813 nan 8.380 nan 0.000 0.479 208 N N -1.906 116.765 118.700 -0.049 0.000 4.919 208 N HA 0.091 4.831 4.740 -0.000 0.000 0.180 208 N C -2.849 172.579 175.510 -0.137 0.000 1.062 208 N CA -0.769 52.025 53.050 -0.427 0.000 1.028 208 N CB 0.863 39.148 38.487 -0.337 0.000 1.574 208 N HN 0.140 nan 8.380 nan 0.000 0.679 209 P HA -0.280 nan 4.420 nan 0.000 0.227 209 P C 1.152 178.531 177.300 0.132 0.000 1.141 209 P CA 2.124 65.373 63.100 0.249 0.000 0.964 209 P CB 0.107 31.895 31.700 0.147 0.000 0.784 210 L N -3.390 117.815 121.223 -0.029 0.000 2.291 210 L HA 0.063 4.403 4.340 -0.000 0.000 0.214 210 L C 1.454 178.239 176.870 -0.142 0.000 1.120 210 L CA 0.853 55.607 54.840 -0.143 0.000 0.799 210 L CB -1.186 40.859 42.059 -0.023 0.000 0.925 210 L HN 0.189 nan 8.230 nan 0.000 0.446 211 G N 1.574 110.331 108.800 -0.071 0.000 2.272 211 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.280 211 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.280 211 G C -0.013 174.860 174.900 -0.045 0.000 1.067 211 G CA 0.540 45.593 45.100 -0.079 0.000 0.902 211 G HN 0.478 nan 8.290 nan 0.000 0.500 212 I N -3.558 117.001 120.570 -0.019 0.000 2.827 212 I HA 0.729 4.899 4.170 -0.000 0.000 0.298 212 I C 0.450 176.569 176.117 0.005 0.000 1.235 212 I CA -1.057 60.246 61.300 0.005 0.000 1.021 212 I CB 1.771 39.793 38.000 0.038 0.000 1.259 212 I HN 0.209 nan 8.210 nan 0.000 0.427 213 S N 2.450 118.156 115.700 0.011 0.000 3.116 213 S HA -0.057 4.413 4.470 -0.000 0.000 0.367 213 S C 1.117 175.722 174.600 0.008 0.000 1.202 213 S CA 0.563 58.771 58.200 0.014 0.000 1.018 213 S CB 0.026 63.236 63.200 0.016 0.000 0.726 213 S HN 0.839 nan 8.310 nan 0.000 0.506 214 S N 3.063 118.765 115.700 0.004 0.000 2.556 214 S HA 0.098 4.568 4.470 -0.000 0.000 0.216 214 S C 0.903 175.504 174.600 0.002 0.000 0.970 214 S CA -0.141 58.055 58.200 -0.007 0.000 0.912 214 S CB 0.044 63.226 63.200 -0.030 0.000 0.790 214 S HN 0.749 nan 8.310 nan 0.000 0.504 215 D N 3.104 123.510 120.400 0.010 0.000 2.271 215 D HA -0.083 4.557 4.640 -0.000 0.000 0.207 215 D C 1.527 177.836 176.300 0.015 0.000 0.983 215 D CA 1.392 55.400 54.000 0.013 0.000 0.878 215 D CB -0.429 40.379 40.800 0.014 0.000 0.920 215 D HN 0.573 nan 8.370 nan 0.000 0.479 216 S N -0.479 115.229 115.700 0.013 0.000 2.660 216 S HA 0.024 4.494 4.470 -0.000 0.000 0.223 216 S C 0.327 174.937 174.600 0.016 0.000 0.963 216 S CA -0.004 58.205 58.200 0.015 0.000 0.932 216 S CB 0.261 63.469 63.200 0.014 0.000 0.775 216 S HN 0.151 nan 8.310 nan 0.000 0.531 217 D N 0.583 120.993 120.400 0.017 0.000 3.491 217 D HA 0.121 4.760 4.640 -0.000 0.000 0.240 217 D C -0.787 175.529 176.300 0.027 0.000 1.487 217 D CA -0.171 53.842 54.000 0.021 0.000 0.936 217 D CB 0.006 40.812 40.800 0.010 0.000 1.451 217 D HN -0.048 nan 8.370 nan 0.000 0.678 218 K N 0.834 121.259 120.400 0.041 0.000 2.106 218 K HA 0.744 5.064 4.320 -0.000 0.000 0.246 218 K C 0.349 177.016 176.600 0.111 0.000 0.987 218 K CA -0.897 55.424 56.287 0.058 0.000 0.904 218 K CB 1.888 34.414 32.500 0.044 0.000 1.071 218 K HN 0.433 nan 8.250 nan 0.000 0.453 219 I N -1.599 119.074 120.570 0.172 0.000 2.686 219 I HA 0.368 4.538 4.170 -0.000 0.000 0.295 219 I C -2.687 173.598 176.117 0.279 0.000 1.114 219 I CA -2.869 58.603 61.300 0.286 0.000 1.038 219 I CB 2.311 40.599 38.000 0.480 0.000 1.238 219 I HN 0.308 nan 8.210 nan 0.000 0.420 220 P HA -0.085 nan 4.420 nan 0.000 0.262 220 P C 0.566 178.006 177.300 0.233 0.000 1.182 220 P CA 0.273 63.466 63.100 0.154 0.000 0.761 220 P CB 0.650 32.380 31.700 0.051 0.000 0.795 221 F N 3.500 123.558 119.950 0.180 0.000 2.111 221 F HA -0.218 4.309 4.527 -0.000 0.000 0.300 221 F C 1.372 177.313 175.800 0.234 0.000 1.088 221 F CA 1.705 59.859 58.000 0.256 0.000 1.243 221 F CB -0.452 38.631 39.000 0.137 0.000 0.996 221 F HN 0.460 nan 8.300 nan 0.000 0.483 222 H N 0.550 119.726 119.070 0.177 0.000 2.458 222 H HA 0.257 4.813 4.556 -0.000 0.000 0.330 222 H C -1.794 173.454 175.328 -0.133 0.000 1.111 222 H CA -2.201 53.865 56.048 0.029 0.000 1.245 222 H CB 1.609 31.405 29.762 0.057 0.000 1.456 222 H HN -0.168 nan 8.280 nan 0.000 0.488 223 P HA -0.069 nan 4.420 nan 0.000 0.245 223 P C 0.637 177.789 177.300 -0.247 0.000 1.203 223 P CA 0.658 63.256 63.100 -0.838 0.000 0.792 223 P CB 0.404 31.889 31.700 -0.358 0.000 0.997 224 Y N 0.363 120.512 120.300 -0.252 0.000 1.925 224 Y HA -0.295 4.255 4.550 -0.000 0.000 0.228 224 Y C 2.562 178.093 175.900 -0.614 0.000 1.066 224 Y CA 1.286 59.135 58.100 -0.417 0.000 1.030 224 Y CB -1.590 36.585 38.460 -0.476 0.000 0.921 224 Y HN -0.133 nan 8.280 nan 0.000 0.510 225 Y N 0.476 120.577 120.300 -0.332 0.000 2.483 225 Y HA -0.228 4.322 4.550 -0.000 0.000 0.291 225 Y C 2.662 178.231 175.900 -0.552 0.000 1.143 225 Y CA 0.913 58.632 58.100 -0.635 0.000 1.289 225 Y CB -0.578 37.170 38.460 -1.187 0.000 0.983 225 Y HN 0.201 nan 8.280 nan 0.000 0.556 226 S N -0.385 115.106 115.700 -0.347 0.000 2.338 226 S HA -0.199 4.271 4.470 -0.000 0.000 0.218 226 S C 1.774 176.293 174.600 -0.135 0.000 1.032 226 S CA 1.062 59.227 58.200 -0.059 0.000 0.999 226 S CB -1.168 61.992 63.200 -0.067 0.000 0.905 226 S HN 0.275 nan 8.310 nan 0.000 0.439 227 F N 2.480 122.355 119.950 -0.124 0.000 2.126 227 F HA -0.007 4.519 4.527 -0.000 0.000 0.299 227 F C 2.577 178.329 175.800 -0.081 0.000 1.096 227 F CA 1.446 59.390 58.000 -0.094 0.000 1.255 227 F CB -0.500 38.425 39.000 -0.124 0.000 0.997 227 F HN 0.181 nan 8.300 nan 0.000 0.479 228 K N 0.061 120.491 120.400 0.051 0.000 2.211 228 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 228 K C 1.498 178.113 176.600 0.026 0.000 1.047 228 K CA 1.701 57.983 56.287 -0.008 0.000 0.935 228 K CB -0.115 32.319 32.500 -0.111 0.000 0.728 228 K HN 0.132 nan 8.250 nan 0.000 0.452 229 D N 0.329 120.760 120.400 0.052 0.000 2.162 229 D HA -0.074 4.566 4.640 -0.000 0.000 0.203 229 D C 1.793 178.120 176.300 0.045 0.000 0.967 229 D CA 0.624 54.667 54.000 0.072 0.000 0.840 229 D CB 0.087 40.972 40.800 0.142 0.000 0.972 229 D HN 0.141 nan 8.370 nan 0.000 0.482 230 I N 0.871 121.470 120.570 0.049 0.000 2.226 230 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 230 I C 2.498 178.643 176.117 0.047 0.000 1.100 230 I CA 0.622 61.951 61.300 0.048 0.000 1.374 230 I CB -0.954 37.084 38.000 0.064 0.000 1.057 230 I HN 0.053 nan 8.210 nan 0.000 0.413 231 L N 1.295 122.549 121.223 0.052 0.000 1.976 231 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 231 L C 2.495 179.371 176.870 0.009 0.000 1.071 231 L CA 2.267 57.126 54.840 0.031 0.000 0.746 231 L CB -1.003 41.068 42.059 0.020 0.000 0.890 231 L HN 0.240 nan 8.230 nan 0.000 0.432 232 G N -0.653 108.141 108.800 -0.010 0.000 2.479 232 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 232 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 232 G C 1.487 176.374 174.900 -0.020 0.000 1.115 232 G CA 1.006 46.080 45.100 -0.043 0.000 0.757 232 G HN 0.388 nan 8.290 nan 0.000 0.560 233 L N 1.342 122.565 121.223 0.001 0.000 1.961 233 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 233 L C 3.292 180.173 176.870 0.019 0.000 1.075 233 L CA 2.881 57.725 54.840 0.007 0.000 0.749 233 L CB -1.163 40.904 42.059 0.013 0.000 0.890 233 L HN 0.307 nan 8.230 nan 0.000 0.433 234 T N -1.791 112.778 114.554 0.025 0.000 2.737 234 T HA -0.275 4.075 4.350 -0.000 0.000 0.269 234 T C 2.019 176.743 174.700 0.040 0.000 1.040 234 T CA 1.979 64.098 62.100 0.031 0.000 1.142 234 T CB -1.091 67.796 68.868 0.031 0.000 0.861 234 T HN 0.364 nan 8.240 nan 0.000 0.456 235 L N 0.120 121.364 121.223 0.036 0.000 1.971 235 L HA -0.105 4.235 4.340 -0.000 0.000 0.215 235 L C 3.076 179.997 176.870 0.085 0.000 1.072 235 L CA 2.219 57.088 54.840 0.048 0.000 0.758 235 L CB -0.622 41.453 42.059 0.026 0.000 0.889 235 L HN 0.308 nan 8.230 nan 0.000 0.433 236 M N -0.514 119.140 119.600 0.091 0.000 2.077 236 M HA -0.222 4.257 4.480 -0.000 0.000 0.261 236 M C 2.341 178.697 176.300 0.092 0.000 1.070 236 M CA 1.858 57.253 55.300 0.158 0.000 1.125 236 M CB -0.295 32.404 32.600 0.165 0.000 1.339 236 M HN 0.200 nan 8.290 nan 0.000 0.409 237 L N 0.978 122.234 121.223 0.054 0.000 2.283 237 L HA -0.229 4.111 4.340 -0.000 0.000 0.217 237 L C 2.072 178.973 176.870 0.052 0.000 1.104 237 L CA 1.852 56.731 54.840 0.065 0.000 0.772 237 L CB -1.024 41.069 42.059 0.056 0.000 0.899 237 L HN 0.412 nan 8.230 nan 0.000 0.439 238 T N 0.211 114.801 114.554 0.060 0.000 2.623 238 T HA -0.053 4.297 4.350 -0.000 0.000 0.254 238 T C -0.480 174.267 174.700 0.079 0.000 1.075 238 T CA 1.514 63.652 62.100 0.064 0.000 1.177 238 T CB -1.153 67.763 68.868 0.080 0.000 0.869 238 T HN 0.294 nan 8.240 nan 0.000 0.403 239 P HA -0.184 nan 4.420 nan 0.000 0.217 239 P C 1.507 178.904 177.300 0.160 0.000 1.151 239 P CA 1.372 64.620 63.100 0.248 0.000 0.849 239 P CB -0.333 31.625 31.700 0.430 0.000 0.787 240 F N 0.978 120.614 119.950 -0.522 0.000 2.025 240 F HA -0.249 4.278 4.527 -0.000 0.000 0.297 240 F C 2.396 178.020 175.800 -0.293 0.000 1.132 240 F CA 1.474 58.844 58.000 -1.049 0.000 1.191 240 F CB -0.679 37.596 39.000 -1.208 0.000 0.963 240 F HN -0.283 nan 8.300 nan 0.000 0.481 241 L N -0.108 120.865 121.223 -0.415 0.000 1.989 241 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 241 L C 2.407 179.180 176.870 -0.162 0.000 1.071 241 L CA 1.998 56.597 54.840 -0.402 0.000 0.749 241 L CB -1.594 40.326 42.059 -0.232 0.000 0.890 241 L HN 0.254 nan 8.230 nan 0.000 0.431 242 T N 0.748 115.317 114.554 0.026 0.000 2.592 242 T HA -0.292 4.058 4.350 -0.000 0.000 0.267 242 T C 1.861 176.723 174.700 0.269 0.000 1.060 242 T CA 2.108 64.362 62.100 0.258 0.000 1.167 242 T CB -0.499 68.523 68.868 0.257 0.000 0.863 242 T HN 0.120 nan 8.240 nan 0.000 0.431 243 L N 1.180 122.526 121.223 0.205 0.000 2.013 243 L HA -0.028 4.312 4.340 -0.000 0.000 0.212 243 L C 2.454 179.419 176.870 0.157 0.000 1.073 243 L CA 2.153 57.135 54.840 0.237 0.000 0.753 243 L CB -0.947 41.336 42.059 0.373 0.000 0.890 243 L HN 0.291 nan 8.230 nan 0.000 0.432 244 A N -2.091 120.735 122.820 0.010 0.000 2.238 244 A HA 0.105 4.425 4.320 -0.000 0.000 0.208 244 A C 2.045 179.605 177.584 -0.040 0.000 1.177 244 A CA 0.761 52.774 52.037 -0.040 0.000 0.804 244 A CB -0.366 18.479 19.000 -0.259 0.000 0.823 244 A HN 0.496 nan 8.150 nan 0.000 0.482 245 L N -3.117 118.045 121.223 -0.100 0.000 2.577 245 L HA 0.251 4.591 4.340 -0.000 0.000 0.225 245 L C 1.645 178.329 176.870 -0.311 0.000 1.053 245 L CA 0.490 55.184 54.840 -0.245 0.000 0.866 245 L CB 0.130 41.881 42.059 -0.513 0.000 1.132 245 L HN 0.446 nan 8.230 nan 0.000 0.486 246 F N -1.970 118.011 119.950 0.052 0.000 2.653 246 F HA 0.156 4.683 4.527 -0.000 0.000 0.288 246 F C 1.397 177.226 175.800 0.049 0.000 1.121 246 F CA 0.061 58.087 58.000 0.043 0.000 1.384 246 F CB 0.677 39.699 39.000 0.036 0.000 1.115 246 F HN -0.145 nan 8.300 nan 0.000 0.599 247 S N 0.027 115.871 115.700 0.240 0.000 2.512 247 S HA 0.306 4.776 4.470 -0.000 0.000 0.161 247 S C -2.191 172.509 174.600 0.167 0.000 1.383 247 S CA -1.186 57.118 58.200 0.174 0.000 1.248 247 S CB -0.113 63.182 63.200 0.159 0.000 1.488 247 S HN -0.195 nan 8.310 nan 0.000 0.382 248 P HA -0.134 nan 4.420 nan 0.000 0.216 248 P C 0.793 178.216 177.300 0.206 0.000 1.167 248 P CA 1.382 64.593 63.100 0.185 0.000 0.914 248 P CB 0.037 31.852 31.700 0.193 0.000 0.793 249 N N -0.807 118.001 118.700 0.180 0.000 2.421 249 N HA -0.013 4.727 4.740 -0.000 0.000 0.201 249 N C 1.390 176.986 175.510 0.144 0.000 1.198 249 N CA -0.015 53.142 53.050 0.177 0.000 0.838 249 N CB -0.278 38.283 38.487 0.123 0.000 1.011 249 N HN 0.085 nan 8.380 nan 0.000 0.463 250 L N 1.028 122.339 121.223 0.146 0.000 1.961 250 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 250 L C 1.828 178.774 176.870 0.127 0.000 1.072 250 L CA 1.670 56.581 54.840 0.118 0.000 0.749 250 L CB -0.672 41.458 42.059 0.118 0.000 0.889 250 L HN 0.108 nan 8.230 nan 0.000 0.432 251 L N -0.318 121.009 121.223 0.173 0.000 2.549 251 L HA 0.073 4.413 4.340 -0.000 0.000 0.229 251 L C 0.929 177.943 176.870 0.240 0.000 1.158 251 L CA 0.263 55.228 54.840 0.209 0.000 0.842 251 L CB -1.168 41.085 42.059 0.323 0.000 0.952 251 L HN 0.425 nan 8.230 nan 0.000 0.452 252 G N -0.379 108.549 108.800 0.212 0.000 2.422 252 G HA2 0.168 4.128 3.960 -0.000 0.000 0.317 252 G HA3 0.168 4.128 3.960 -0.000 0.000 0.317 252 G C -0.889 174.134 174.900 0.204 0.000 1.210 252 G CA -0.443 44.790 45.100 0.221 0.000 0.930 252 G HN -0.091 nan 8.290 nan 0.000 0.468 253 D N 3.076 123.594 120.400 0.195 0.000 2.533 253 D HA 0.003 4.643 4.640 -0.000 0.000 0.236 253 D C -0.979 175.466 176.300 0.241 0.000 1.137 253 D CA -0.993 53.117 54.000 0.184 0.000 0.867 253 D CB 1.912 42.825 40.800 0.188 0.000 1.170 253 D HN 0.213 nan 8.370 nan 0.000 0.474 254 P HA 0.013 nan 4.420 nan 0.000 0.245 254 P C 0.825 178.265 177.300 0.233 0.000 1.203 254 P CA 0.199 63.377 63.100 0.131 0.000 0.792 254 P CB 0.499 32.163 31.700 -0.060 0.000 0.997 255 E N 1.173 121.492 120.200 0.199 0.000 2.401 255 E HA -0.149 4.201 4.350 -0.000 0.000 0.199 255 E C 1.501 178.235 176.600 0.224 0.000 1.023 255 E CA 0.645 57.152 56.400 0.178 0.000 0.859 255 E CB -1.050 28.733 29.700 0.139 0.000 0.780 255 E HN 0.036 nan 8.360 nan 0.000 0.523 256 N N -0.919 117.967 118.700 0.311 0.000 2.370 256 N HA 0.021 4.761 4.740 -0.000 0.000 0.198 256 N C -0.374 175.332 175.510 0.327 0.000 1.156 256 N CA 0.112 53.315 53.050 0.255 0.000 0.839 256 N CB -0.081 38.532 38.487 0.211 0.000 0.989 256 N HN 0.065 nan 8.380 nan 0.000 0.468 257 F N -0.665 119.388 119.950 0.171 0.000 2.641 257 F HA 0.335 4.862 4.527 -0.000 0.000 0.302 257 F C 0.400 176.297 175.800 0.162 0.000 1.098 257 F CA 0.029 58.175 58.000 0.243 0.000 1.318 257 F CB 0.498 39.611 39.000 0.187 0.000 1.035 257 F HN -0.203 nan 8.300 nan 0.000 0.551 258 T N 2.017 116.671 114.554 0.167 0.000 2.864 258 T HA 0.291 4.641 4.350 -0.000 0.000 0.310 258 T C -2.525 172.042 174.700 -0.222 0.000 1.040 258 T CA -1.813 60.270 62.100 -0.029 0.000 0.977 258 T CB 1.213 70.097 68.868 0.026 0.000 0.976 258 T HN -0.286 nan 8.240 nan 0.000 0.459 259 P HA -0.025 nan 4.420 nan 0.000 0.264 259 P C -0.293 176.813 177.300 -0.324 0.000 1.156 259 P CA 0.088 62.789 63.100 -0.666 0.000 0.756 259 P CB 0.337 31.594 31.700 -0.738 0.000 0.764 260 A N 3.334 125.965 122.820 -0.315 0.000 2.586 260 A HA 0.039 4.359 4.320 -0.000 0.000 0.231 260 A C 0.653 177.995 177.584 -0.404 0.000 1.055 260 A CA 0.557 52.338 52.037 -0.426 0.000 0.756 260 A CB -0.318 18.187 19.000 -0.825 0.000 0.988 260 A HN 0.632 nan 8.150 nan 0.000 0.509 261 N N 2.194 120.653 118.700 -0.401 0.000 2.577 261 N HA 0.315 5.055 4.740 -0.000 0.000 0.275 261 N C -2.611 172.665 175.510 -0.391 0.000 1.091 261 N CA -1.676 51.207 53.050 -0.279 0.000 0.843 261 N CB 1.818 40.266 38.487 -0.065 0.000 1.295 261 N HN 0.106 nan 8.380 nan 0.000 0.530 262 P HA -0.023 nan 4.420 nan 0.000 0.227 262 P C 0.841 178.121 177.300 -0.034 0.000 1.145 262 P CA 1.000 63.626 63.100 -0.790 0.000 0.769 262 P CB 0.379 31.780 31.700 -0.497 0.000 0.769 263 L N -3.105 118.166 121.223 0.080 0.000 2.638 263 L HA 0.155 4.495 4.340 -0.000 0.000 0.232 263 L C 0.168 177.125 176.870 0.145 0.000 1.099 263 L CA 0.031 54.958 54.840 0.145 0.000 0.883 263 L CB 0.547 42.627 42.059 0.035 0.000 1.136 263 L HN -0.314 nan 8.230 nan 0.000 0.492 264 V N -0.311 119.711 119.914 0.179 0.000 2.419 264 V HA 0.241 4.360 4.120 -0.000 0.000 0.287 264 V C -0.240 175.635 176.094 -0.364 0.000 1.017 264 V CA -0.495 61.768 62.300 -0.062 0.000 0.844 264 V CB 1.367 33.160 31.823 -0.051 0.000 1.011 264 V HN 0.023 nan 8.190 nan 0.000 0.429 265 T N 6.789 120.834 114.554 -0.848 0.000 2.729 265 T HA 0.316 4.666 4.350 -0.000 0.000 0.296 265 T C -2.310 172.029 174.700 -0.603 0.000 0.928 265 T CA -0.974 60.303 62.100 -1.371 0.000 1.045 265 T CB 0.911 68.997 68.868 -1.303 0.000 0.902 265 T HN 0.401 nan 8.240 nan 0.000 0.500 266 P HA -0.012 nan 4.420 nan 0.000 0.263 266 P C -1.330 175.870 177.300 -0.167 0.000 1.168 266 P CA -0.982 61.999 63.100 -0.198 0.000 0.759 266 P CB 0.278 31.924 31.700 -0.089 0.000 0.782 267 P HA -0.186 nan 4.420 nan 0.000 0.216 267 P C -0.092 177.206 177.300 -0.004 0.000 1.150 267 P CA 1.711 64.724 63.100 -0.145 0.000 0.837 267 P CB 0.067 31.609 31.700 -0.263 0.000 0.786 268 H N -0.336 118.712 119.070 -0.037 0.000 2.572 268 H HA 0.429 4.985 4.556 -0.000 0.000 0.248 268 H C -0.149 175.173 175.328 -0.010 0.000 1.397 268 H CA -0.758 55.282 56.048 -0.012 0.000 1.319 268 H CB 0.171 29.935 29.762 0.002 0.000 1.452 268 H HN 0.079 nan 8.280 nan 0.000 0.535 269 I N 3.707 124.335 120.570 0.096 0.000 2.307 269 I HA 0.237 4.407 4.170 -0.000 0.000 0.289 269 I C -1.094 175.023 176.117 -0.001 0.000 1.021 269 I CA -0.680 60.643 61.300 0.039 0.000 1.224 269 I CB 0.101 38.101 38.000 -0.000 0.000 1.376 269 I HN 0.231 nan 8.210 nan 0.000 0.470 270 K N 7.566 127.945 120.400 -0.036 0.000 2.471 270 K HA 0.535 4.855 4.320 -0.000 0.000 0.252 270 K C -2.503 173.980 176.600 -0.194 0.000 0.938 270 K CA -1.863 54.340 56.287 -0.140 0.000 0.796 270 K CB 1.703 34.177 32.500 -0.044 0.000 1.161 270 K HN 0.336 nan 8.250 nan 0.000 0.425 271 P HA -0.039 nan 4.420 nan 0.000 0.270 271 P C -0.521 176.595 177.300 -0.306 0.000 1.216 271 P CA -0.029 62.881 63.100 -0.318 0.000 0.788 271 P CB 0.426 31.864 31.700 -0.437 0.000 0.883 272 E N 0.849 120.756 120.200 -0.489 0.000 2.437 272 E HA -0.105 4.245 4.350 -0.000 0.000 0.263 272 E C 1.246 177.345 176.600 -0.834 0.000 1.030 272 E CA 0.173 56.033 56.400 -0.901 0.000 0.934 272 E CB -0.093 28.553 29.700 -1.757 0.000 0.943 272 E HN 0.563 nan 8.360 nan 0.000 0.444 273 W N 3.855 124.761 121.300 -0.656 0.000 2.321 273 W HA -0.341 4.319 4.660 -0.000 0.000 0.306 273 W C 1.067 177.346 176.519 -0.400 0.000 1.217 273 W CA 1.234 58.332 57.345 -0.412 0.000 1.257 273 W CB -0.887 28.425 29.460 -0.247 0.000 1.145 273 W HN 0.737 nan 8.180 nan 0.000 0.509 274 Y N -1.857 117.752 120.300 -1.152 0.000 2.716 274 Y HA 0.053 4.603 4.550 -0.000 0.000 0.302 274 Y C 1.301 176.854 175.900 -0.578 0.000 1.160 274 Y CA -0.089 57.331 58.100 -1.134 0.000 1.362 274 Y CB -1.865 35.268 38.460 -2.212 0.000 0.988 274 Y HN -0.153 nan 8.280 nan 0.000 0.546 275 F N -0.787 118.912 119.950 -0.417 0.000 2.752 275 F HA 0.240 4.767 4.527 -0.000 0.000 0.310 275 F C 1.838 177.391 175.800 -0.411 0.000 1.097 275 F CA -1.121 56.627 58.000 -0.419 0.000 1.238 275 F CB -0.610 38.158 39.000 -0.386 0.000 1.061 275 F HN 0.055 nan 8.300 nan 0.000 0.591 276 L N 0.249 121.451 121.223 -0.035 0.000 2.030 276 L HA -0.354 3.986 4.340 -0.000 0.000 0.222 276 L C 2.724 179.637 176.870 0.072 0.000 1.082 276 L CA 2.362 57.246 54.840 0.073 0.000 0.785 276 L CB -1.267 40.861 42.059 0.115 0.000 0.895 276 L HN 0.258 nan 8.230 nan 0.000 0.439 277 F N 0.426 120.420 119.950 0.073 0.000 2.091 277 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 277 F C 2.436 178.223 175.800 -0.022 0.000 1.103 277 F CA 1.076 59.068 58.000 -0.013 0.000 1.228 277 F CB -1.351 37.600 39.000 -0.080 0.000 0.984 277 F HN -0.021 nan 8.300 nan 0.000 0.477 278 A N -0.062 122.380 122.820 -0.630 0.000 1.898 278 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 278 A C 2.203 179.742 177.584 -0.075 0.000 1.181 278 A CA 1.384 53.257 52.037 -0.273 0.000 0.620 278 A CB -1.768 16.929 19.000 -0.505 0.000 0.819 278 A HN 0.629 nan 8.150 nan 0.000 0.442 279 Y N 1.112 121.277 120.300 -0.226 0.000 2.102 279 Y HA -0.280 4.270 4.550 -0.000 0.000 0.280 279 Y C 2.624 178.468 175.900 -0.094 0.000 1.178 279 Y CA 1.397 59.410 58.100 -0.145 0.000 1.146 279 Y CB -0.991 37.395 38.460 -0.123 0.000 0.968 279 Y HN 0.326 nan 8.280 nan 0.000 0.504 280 A N 0.632 123.358 122.820 -0.155 0.000 1.851 280 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 280 A C 2.456 179.942 177.584 -0.163 0.000 1.195 280 A CA 2.272 54.161 52.037 -0.246 0.000 0.622 280 A CB -1.309 17.628 19.000 -0.105 0.000 0.831 280 A HN 0.559 nan 8.150 nan 0.000 0.444 281 I N -0.528 120.012 120.570 -0.049 0.000 2.113 281 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 281 I C 2.573 178.660 176.117 -0.050 0.000 1.064 281 I CA 1.952 63.249 61.300 -0.005 0.000 1.320 281 I CB -0.431 37.624 38.000 0.092 0.000 1.028 281 I HN 0.467 nan 8.210 nan 0.000 0.406 282 L N 0.541 121.727 121.223 -0.062 0.000 2.127 282 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 282 L C 2.686 179.489 176.870 -0.111 0.000 1.089 282 L CA 1.455 56.253 54.840 -0.071 0.000 0.757 282 L CB -0.277 41.754 42.059 -0.048 0.000 0.899 282 L HN 0.140 nan 8.230 nan 0.000 0.434 283 R N -1.321 119.056 120.500 -0.204 0.000 2.236 283 R HA -0.027 4.312 4.340 -0.000 0.000 0.208 283 R C 2.061 178.263 176.300 -0.164 0.000 1.036 283 R CA 0.991 56.942 56.100 -0.248 0.000 1.001 283 R CB 0.107 30.108 30.300 -0.499 0.000 0.896 283 R HN 0.319 nan 8.270 nan 0.000 0.464 284 S N -0.002 115.621 115.700 -0.129 0.000 2.503 284 S HA 0.115 4.585 4.470 -0.000 0.000 0.217 284 S C 0.185 174.746 174.600 -0.065 0.000 0.999 284 S CA 0.170 58.319 58.200 -0.085 0.000 0.914 284 S CB 0.334 63.495 63.200 -0.064 0.000 0.782 284 S HN 0.022 nan 8.310 nan 0.000 0.520 285 I N 3.876 124.405 120.570 -0.069 0.000 2.281 285 I HA 0.242 4.412 4.170 -0.000 0.000 0.293 285 I C -2.227 173.859 176.117 -0.052 0.000 1.085 285 I CA -2.799 58.465 61.300 -0.061 0.000 1.257 285 I CB 0.759 38.719 38.000 -0.068 0.000 1.430 285 I HN -0.082 nan 8.210 nan 0.000 0.489 286 P HA 0.147 nan 4.420 nan 0.000 0.244 286 P C -0.611 176.672 177.300 -0.028 0.000 1.769 286 P CA 0.014 63.094 63.100 -0.033 0.000 1.102 286 P CB 0.217 31.901 31.700 -0.027 0.000 1.937 287 N N 2.365 121.047 118.700 -0.030 0.000 2.929 287 N HA 0.003 4.743 4.740 -0.000 0.000 0.245 287 N C 0.654 176.146 175.510 -0.029 0.000 1.081 287 N CA -0.331 52.703 53.050 -0.027 0.000 1.048 287 N CB 1.480 39.947 38.487 -0.032 0.000 1.629 287 N HN -0.043 nan 8.380 nan 0.000 0.598 288 K N 1.829 122.217 120.400 -0.020 0.000 2.013 288 K HA -0.238 4.082 4.320 -0.000 0.000 0.225 288 K C 1.575 178.150 176.600 -0.041 0.000 1.056 288 K CA 1.973 58.248 56.287 -0.021 0.000 0.971 288 K CB -0.100 32.394 32.500 -0.010 0.000 0.731 288 K HN 0.426 nan 8.250 nan 0.000 0.450 289 L N 0.796 121.991 121.223 -0.047 0.000 2.012 289 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 289 L C 2.282 179.114 176.870 -0.063 0.000 1.073 289 L CA 2.486 57.289 54.840 -0.062 0.000 0.748 289 L CB -1.360 40.663 42.059 -0.061 0.000 0.891 289 L HN 0.463 nan 8.230 nan 0.000 0.431 290 G N -1.210 107.556 108.800 -0.056 0.000 2.480 290 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 290 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 290 G C 1.560 176.421 174.900 -0.064 0.000 1.200 290 G CA 0.824 45.887 45.100 -0.062 0.000 0.782 290 G HN 0.622 nan 8.290 nan 0.000 0.554 291 G N 0.381 109.146 108.800 -0.058 0.000 2.553 291 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 291 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 291 G C 1.823 176.687 174.900 -0.058 0.000 1.195 291 G CA 1.559 46.625 45.100 -0.056 0.000 0.779 291 G HN 0.356 nan 8.290 nan 0.000 0.577 292 V N 1.007 120.879 119.914 -0.071 0.000 2.233 292 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 292 V C 3.004 179.052 176.094 -0.077 0.000 1.050 292 V CA 2.000 64.242 62.300 -0.096 0.000 1.010 292 V CB -0.567 31.178 31.823 -0.129 0.000 0.637 292 V HN 0.399 nan 8.190 nan 0.000 0.444 293 L N -0.117 121.067 121.223 -0.066 0.000 2.013 293 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 293 L C 2.751 179.618 176.870 -0.004 0.000 1.073 293 L CA 1.792 56.608 54.840 -0.039 0.000 0.753 293 L CB -0.983 41.048 42.059 -0.048 0.000 0.890 293 L HN 0.392 nan 8.230 nan 0.000 0.432 294 A N 0.201 123.002 122.820 -0.031 0.000 1.884 294 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 294 A C 2.240 179.904 177.584 0.133 0.000 1.197 294 A CA 2.296 54.324 52.037 -0.016 0.000 0.637 294 A CB -0.941 18.024 19.000 -0.058 0.000 0.827 294 A HN 0.354 nan 8.150 nan 0.000 0.450 295 L N -0.286 120.978 121.223 0.068 0.000 1.990 295 L HA -0.133 4.207 4.340 -0.000 0.000 0.213 295 L C 2.686 179.619 176.870 0.105 0.000 1.072 295 L CA 2.515 57.398 54.840 0.072 0.000 0.755 295 L CB -1.128 40.917 42.059 -0.024 0.000 0.889 295 L HN 0.445 nan 8.230 nan 0.000 0.432 296 A N -0.045 122.808 122.820 0.055 0.000 1.859 296 A HA -0.332 3.988 4.320 -0.000 0.000 0.218 296 A C 2.456 180.138 177.584 0.162 0.000 1.242 296 A CA 3.124 55.204 52.037 0.071 0.000 0.661 296 A CB -1.717 17.307 19.000 0.041 0.000 0.842 296 A HN 0.712 nan 8.150 nan 0.000 0.455 297 A N -0.321 122.634 122.820 0.224 0.000 2.076 297 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 297 A C 2.420 180.236 177.584 0.387 0.000 1.160 297 A CA 2.483 54.719 52.037 0.331 0.000 0.653 297 A CB -1.130 18.138 19.000 0.446 0.000 0.801 297 A HN 1.381 nan 8.150 nan 0.000 0.455 298 S N -1.073 114.896 115.700 0.449 0.000 2.420 298 S HA -0.117 4.353 4.470 -0.000 0.000 0.237 298 S C 1.580 176.354 174.600 0.290 0.000 1.023 298 S CA 1.827 60.269 58.200 0.403 0.000 0.991 298 S CB -0.377 63.025 63.200 0.336 0.000 0.792 298 S HN 0.297 nan 8.310 nan 0.000 0.488 299 V N 0.340 120.395 119.914 0.235 0.000 2.911 299 V HA 0.307 4.427 4.120 -0.000 0.000 0.237 299 V C 2.219 178.366 176.094 0.089 0.000 1.156 299 V CA 0.502 62.907 62.300 0.175 0.000 1.180 299 V CB -0.348 31.576 31.823 0.169 0.000 0.932 299 V HN 0.385 nan 8.190 nan 0.000 0.483 300 L N 0.257 121.558 121.223 0.131 0.000 2.189 300 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 300 L C 2.262 179.244 176.870 0.186 0.000 1.097 300 L CA 1.681 56.627 54.840 0.177 0.000 0.764 300 L CB -0.419 41.784 42.059 0.240 0.000 0.900 300 L HN 0.372 nan 8.230 nan 0.000 0.436 301 I N -0.341 120.313 120.570 0.141 0.000 2.423 301 I HA -0.342 3.828 4.170 -0.000 0.000 0.254 301 I C 2.302 178.470 176.117 0.085 0.000 1.151 301 I CA 1.147 62.507 61.300 0.100 0.000 1.421 301 I CB 0.096 38.070 38.000 -0.044 0.000 1.079 301 I HN 0.242 nan 8.210 nan 0.000 0.431 302 L N 0.107 121.349 121.223 0.032 0.000 2.034 302 L HA -0.317 4.022 4.340 -0.000 0.000 0.217 302 L C 2.403 179.404 176.870 0.219 0.000 1.077 302 L CA 1.990 56.865 54.840 0.057 0.000 0.769 302 L CB -0.830 41.104 42.059 -0.209 0.000 0.890 302 L HN 0.208 nan 8.230 nan 0.000 0.435 303 F N -0.595 119.465 119.950 0.185 0.000 2.236 303 F HA -0.297 4.230 4.527 -0.000 0.000 0.302 303 F C 2.272 178.134 175.800 0.105 0.000 1.073 303 F CA 0.826 58.943 58.000 0.195 0.000 1.336 303 F CB -0.197 38.884 39.000 0.135 0.000 1.040 303 F HN 0.067 nan 8.300 nan 0.000 0.507 304 L N -0.699 120.681 121.223 0.261 0.000 2.095 304 L HA -0.192 4.148 4.340 -0.000 0.000 0.204 304 L C 2.396 179.224 176.870 -0.069 0.000 1.080 304 L CA 0.357 55.290 54.840 0.155 0.000 0.759 304 L CB -0.629 41.534 42.059 0.174 0.000 0.914 304 L HN 0.071 nan 8.230 nan 0.000 0.439 305 I N 0.512 120.992 120.570 -0.151 0.000 2.178 305 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 305 I C -0.100 175.616 176.117 -0.668 0.000 1.019 305 I CA 2.267 63.290 61.300 -0.463 0.000 1.294 305 I CB -2.702 34.882 38.000 -0.695 0.000 0.996 305 I HN 0.200 nan 8.210 nan 0.000 0.415 306 P HA -0.166 nan 4.420 nan 0.000 0.218 306 P C 1.587 178.681 177.300 -0.344 0.000 1.146 306 P CA 1.526 64.281 63.100 -0.574 0.000 0.813 306 P CB -0.120 31.137 31.700 -0.738 0.000 0.778 307 F N -2.286 117.643 119.950 -0.034 0.000 2.746 307 F HA 0.177 4.704 4.527 -0.000 0.000 0.297 307 F C 1.468 177.274 175.800 0.010 0.000 1.113 307 F CA 0.200 58.207 58.000 0.012 0.000 1.367 307 F CB -0.670 38.344 39.000 0.022 0.000 1.111 307 F HN -0.198 nan 8.300 nan 0.000 0.590 308 L N 0.319 121.600 121.223 0.096 0.000 3.001 308 L HA 0.193 4.533 4.340 -0.000 0.000 0.234 308 L C -0.585 176.300 176.870 0.025 0.000 1.321 308 L CA -0.090 54.780 54.840 0.050 0.000 1.138 308 L CB -0.817 41.247 42.059 0.008 0.000 1.503 308 L HN 0.059 nan 8.230 nan 0.000 0.487 309 H N 0.513 119.578 119.070 -0.009 0.000 2.539 309 H HA 0.338 4.894 4.556 -0.000 0.000 0.332 309 H C 0.332 175.668 175.328 0.014 0.000 1.031 309 H CA -0.379 55.680 56.048 0.018 0.000 1.206 309 H CB 1.151 30.996 29.762 0.138 0.000 1.446 309 H HN -0.083 nan 8.280 nan 0.000 0.496 310 K N 2.665 122.836 120.400 -0.381 0.000 2.502 310 K HA 0.090 4.410 4.320 -0.000 0.000 0.211 310 K C 0.349 176.766 176.600 -0.305 0.000 1.259 310 K CA -0.093 56.053 56.287 -0.235 0.000 0.983 310 K CB 0.816 33.252 32.500 -0.106 0.000 1.054 310 K HN 0.456 nan 8.250 nan 0.000 0.572 311 S N 1.985 117.386 115.700 -0.499 0.000 2.537 311 S HA 0.043 4.513 4.470 -0.000 0.000 0.286 311 S C 1.235 175.704 174.600 -0.218 0.000 1.299 311 S CA -0.050 57.964 58.200 -0.310 0.000 1.067 311 S CB 0.576 63.604 63.200 -0.286 0.000 0.864 311 S HN 0.027 nan 8.310 nan 0.000 0.494 312 K N 2.823 123.155 120.400 -0.114 0.000 2.280 312 K HA -0.033 4.287 4.320 -0.000 0.000 0.202 312 K C 0.628 177.177 176.600 -0.085 0.000 1.047 312 K CA 1.116 57.332 56.287 -0.119 0.000 0.942 312 K CB -0.039 32.349 32.500 -0.187 0.000 0.739 312 K HN 0.699 nan 8.250 nan 0.000 0.457 313 Q N -0.353 119.419 119.800 -0.047 0.000 2.204 313 Q HA 0.241 4.581 4.340 -0.000 0.000 0.254 313 Q C 1.040 177.034 176.000 -0.011 0.000 0.981 313 Q CA -0.389 55.405 55.803 -0.014 0.000 0.897 313 Q CB 1.853 30.609 28.738 0.030 0.000 1.273 313 Q HN -0.014 nan 8.270 nan 0.000 0.464 314 R N 0.150 120.620 120.500 -0.049 0.000 2.087 314 R HA 0.028 4.368 4.340 -0.000 0.000 0.216 314 R C 0.538 176.721 176.300 -0.195 0.000 1.114 314 R CA 1.185 57.228 56.100 -0.095 0.000 1.002 314 R CB 0.282 30.465 30.300 -0.196 0.000 0.903 314 R HN 0.790 nan 8.270 nan 0.000 0.445 315 T N -2.235 112.159 114.554 -0.267 0.000 2.927 315 T HA 0.271 4.621 4.350 -0.000 0.000 0.281 315 T C 0.989 175.359 174.700 -0.550 0.000 0.998 315 T CA -0.746 61.093 62.100 -0.435 0.000 1.019 315 T CB 1.470 70.094 68.868 -0.407 0.000 1.061 315 T HN 0.081 nan 8.240 nan 0.000 0.518 316 M N 0.771 119.835 119.600 -0.894 0.000 2.618 316 M HA 0.039 4.519 4.480 -0.000 0.000 0.240 316 M C 1.861 177.724 176.300 -0.729 0.000 1.123 316 M CA 0.158 54.962 55.300 -0.827 0.000 1.060 316 M CB -0.669 31.262 32.600 -1.115 0.000 1.535 316 M HN 0.777 nan 8.290 nan 0.000 0.507 317 T N 0.705 114.784 114.554 -0.792 0.000 2.737 317 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 317 T C 0.931 175.473 174.700 -0.264 0.000 1.040 317 T CA 1.405 63.160 62.100 -0.574 0.000 1.142 317 T CB -0.339 68.059 68.868 -0.782 0.000 0.861 317 T HN 0.470 nan 8.240 nan 0.000 0.456 318 F N 0.964 120.834 119.950 -0.133 0.000 2.850 318 F HA 0.393 4.920 4.527 -0.000 0.000 0.306 318 F C 0.738 176.499 175.800 -0.065 0.000 1.162 318 F CA -0.848 57.112 58.000 -0.067 0.000 1.327 318 F CB 0.357 39.331 39.000 -0.043 0.000 0.953 318 F HN -0.232 nan 8.300 nan 0.000 0.507 319 R N 1.391 121.920 120.500 0.048 0.000 2.644 319 R HA 0.158 4.498 4.340 -0.000 0.000 0.271 319 R C -2.083 174.239 176.300 0.037 0.000 1.687 319 R CA -1.365 54.748 56.100 0.021 0.000 1.655 319 R CB 0.497 30.768 30.300 -0.049 0.000 1.285 319 R HN -0.039 nan 8.270 nan 0.000 0.643 320 P HA -0.268 nan 4.420 nan 0.000 0.218 320 P C 1.204 178.571 177.300 0.111 0.000 1.154 320 P CA 1.383 64.543 63.100 0.100 0.000 0.872 320 P CB 0.384 32.135 31.700 0.086 0.000 0.790 321 L N -0.299 120.977 121.223 0.089 0.000 1.955 321 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 321 L C 2.852 179.806 176.870 0.139 0.000 1.072 321 L CA 2.193 57.092 54.840 0.099 0.000 0.755 321 L CB -1.522 40.581 42.059 0.074 0.000 0.888 321 L HN 0.035 nan 8.230 nan 0.000 0.432 322 S N -0.587 115.189 115.700 0.127 0.000 2.368 322 S HA -0.303 4.167 4.470 -0.000 0.000 0.226 322 S C 1.847 176.610 174.600 0.271 0.000 1.044 322 S CA 1.600 59.919 58.200 0.199 0.000 1.062 322 S CB -0.414 62.810 63.200 0.040 0.000 0.931 322 S HN 0.400 nan 8.310 nan 0.000 0.440 323 Q N 0.142 120.053 119.800 0.185 0.000 2.012 323 Q HA -0.197 4.143 4.340 -0.000 0.000 0.211 323 Q C 2.469 178.740 176.000 0.451 0.000 1.009 323 Q CA 1.958 57.946 55.803 0.308 0.000 0.866 323 Q CB -0.857 28.075 28.738 0.323 0.000 0.945 323 Q HN 0.450 nan 8.270 nan 0.000 0.414 324 T N 1.186 115.954 114.554 0.357 0.000 2.685 324 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 324 T C 1.704 176.574 174.700 0.284 0.000 1.034 324 T CA 1.193 63.488 62.100 0.325 0.000 1.149 324 T CB -0.268 68.715 68.868 0.192 0.000 0.860 324 T HN 0.068 nan 8.240 nan 0.000 0.449 325 L N 0.415 121.779 121.223 0.235 0.000 1.976 325 L HA 0.070 4.410 4.340 -0.000 0.000 0.209 325 L C 1.945 178.885 176.870 0.116 0.000 1.071 325 L CA 1.660 56.562 54.840 0.103 0.000 0.746 325 L CB -1.354 40.744 42.059 0.065 0.000 0.890 325 L HN 0.339 nan 8.230 nan 0.000 0.432 326 F N -0.514 119.546 119.950 0.184 0.000 2.037 326 F HA -0.378 4.149 4.527 -0.000 0.000 0.296 326 F C 2.161 177.906 175.800 -0.093 0.000 1.132 326 F CA 2.495 60.562 58.000 0.112 0.000 1.211 326 F CB -0.969 38.011 39.000 -0.034 0.000 0.951 326 F HN 0.162 nan 8.300 nan 0.000 0.503 327 W N 0.094 121.580 121.300 0.311 0.000 2.308 327 W HA -0.244 4.416 4.660 -0.000 0.000 0.301 327 W C 2.283 178.773 176.519 -0.049 0.000 1.220 327 W CA 0.928 58.327 57.345 0.090 0.000 1.240 327 W CB -0.888 28.668 29.460 0.161 0.000 1.142 327 W HN 0.218 nan 8.180 nan 0.000 0.521 328 L N 0.201 121.535 121.223 0.185 0.000 2.042 328 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 328 L C 2.296 179.142 176.870 -0.041 0.000 1.076 328 L CA 1.790 56.667 54.840 0.062 0.000 0.749 328 L CB -1.269 40.805 42.059 0.024 0.000 0.893 328 L HN 0.096 nan 8.230 nan 0.000 0.432 329 L N -1.576 119.557 121.223 -0.150 0.000 2.046 329 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 329 L C 2.307 179.045 176.870 -0.219 0.000 1.077 329 L CA 1.644 56.353 54.840 -0.218 0.000 0.747 329 L CB -0.525 41.334 42.059 -0.332 0.000 0.896 329 L HN 0.093 nan 8.230 nan 0.000 0.432 330 V N 0.423 120.144 119.914 -0.322 0.000 2.214 330 V HA -0.378 3.742 4.120 -0.000 0.000 0.247 330 V C 2.818 178.856 176.094 -0.093 0.000 1.051 330 V CA 2.075 64.221 62.300 -0.257 0.000 1.003 330 V CB -1.497 30.232 31.823 -0.157 0.000 0.635 330 V HN 0.632 nan 8.190 nan 0.000 0.447 331 A N 0.185 123.002 122.820 -0.005 0.000 1.986 331 A HA -0.337 3.983 4.320 -0.000 0.000 0.220 331 A C 2.032 179.607 177.584 -0.014 0.000 1.171 331 A CA 2.451 54.492 52.037 0.006 0.000 0.640 331 A CB -0.990 18.030 19.000 0.033 0.000 0.811 331 A HN 0.648 nan 8.150 nan 0.000 0.451 332 N N -0.081 118.605 118.700 -0.024 0.000 2.166 332 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 332 N C 1.469 176.974 175.510 -0.010 0.000 1.019 332 N CA 1.681 54.730 53.050 -0.001 0.000 0.856 332 N CB -0.380 38.110 38.487 0.005 0.000 0.993 332 N HN 0.532 nan 8.380 nan 0.000 0.426 333 L N -0.567 120.618 121.223 -0.064 0.000 2.068 333 L HA -0.046 4.294 4.340 -0.000 0.000 0.204 333 L C 2.111 178.951 176.870 -0.050 0.000 1.076 333 L CA 0.371 55.139 54.840 -0.119 0.000 0.753 333 L CB -0.580 41.336 42.059 -0.237 0.000 0.910 333 L HN 0.181 nan 8.230 nan 0.000 0.439 334 L N 0.192 121.386 121.223 -0.048 0.000 2.197 334 L HA -0.250 4.090 4.340 -0.000 0.000 0.215 334 L C 2.122 179.011 176.870 0.032 0.000 1.095 334 L CA 1.821 56.649 54.840 -0.021 0.000 0.764 334 L CB -0.381 41.660 42.059 -0.031 0.000 0.897 334 L HN 0.133 nan 8.230 nan 0.000 0.436 335 I N -1.935 118.666 120.570 0.051 0.000 2.272 335 I HA -0.256 3.914 4.170 -0.000 0.000 0.235 335 I C 2.278 178.512 176.117 0.196 0.000 1.071 335 I CA 0.856 62.242 61.300 0.144 0.000 1.374 335 I CB -0.314 37.760 38.000 0.124 0.000 1.121 335 I HN 0.106 nan 8.210 nan 0.000 0.420 336 L N 0.411 121.699 121.223 0.108 0.000 2.113 336 L HA -0.360 3.980 4.340 -0.000 0.000 0.221 336 L C 2.577 179.505 176.870 0.097 0.000 1.084 336 L CA 1.915 56.802 54.840 0.077 0.000 0.787 336 L CB -0.972 41.107 42.059 0.034 0.000 0.893 336 L HN 0.329 nan 8.230 nan 0.000 0.440 337 T N -1.784 112.849 114.554 0.132 0.000 2.674 337 T HA -0.262 4.088 4.350 -0.000 0.000 0.265 337 T C 1.245 176.028 174.700 0.138 0.000 1.039 337 T CA 1.651 63.839 62.100 0.146 0.000 1.150 337 T CB -0.399 68.549 68.868 0.133 0.000 0.864 337 T HN 0.566 nan 8.240 nan 0.000 0.427 338 W N 2.506 123.767 121.300 -0.064 0.000 2.298 338 W HA -0.248 4.412 4.660 -0.000 0.000 0.328 338 W C 1.699 178.104 176.519 -0.189 0.000 1.259 338 W CA 1.102 58.376 57.345 -0.117 0.000 1.251 338 W CB -0.946 28.444 29.460 -0.117 0.000 1.161 338 W HN 0.103 nan 8.180 nan 0.000 0.466 339 I N 1.523 121.883 120.570 -0.350 0.000 2.143 339 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 339 I C 2.604 178.428 176.117 -0.488 0.000 1.068 339 I CA 2.145 63.019 61.300 -0.710 0.000 1.326 339 I CB -2.249 35.521 38.000 -0.384 0.000 1.028 339 I HN 0.332 nan 8.210 nan 0.000 0.412 340 G N 0.723 109.399 108.800 -0.207 0.000 2.513 340 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.219 340 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.219 340 G C 1.633 176.527 174.900 -0.010 0.000 1.160 340 G CA 1.499 46.578 45.100 -0.035 0.000 0.767 340 G HN 0.567 nan 8.290 nan 0.000 0.571 341 S N -0.661 114.974 115.700 -0.108 0.000 2.607 341 S HA 0.165 4.635 4.470 -0.000 0.000 0.224 341 S C 0.683 175.124 174.600 -0.266 0.000 0.969 341 S CA 0.264 58.396 58.200 -0.114 0.000 0.927 341 S CB 0.056 63.223 63.200 -0.054 0.000 0.772 341 S HN 0.277 nan 8.310 nan 0.000 0.533 342 Q N 2.406 121.913 119.800 -0.489 0.000 2.333 342 Q HA 0.506 4.846 4.340 -0.000 0.000 0.267 342 Q C -2.694 173.098 176.000 -0.348 0.000 1.012 342 Q CA -2.701 52.703 55.803 -0.664 0.000 0.824 342 Q CB 1.581 29.224 28.738 -1.826 0.000 1.290 342 Q HN 0.219 nan 8.270 nan 0.000 0.449 343 P HA -0.072 nan 4.420 nan 0.000 0.270 343 P C -0.155 177.185 177.300 0.066 0.000 1.216 343 P CA -0.081 63.029 63.100 0.016 0.000 0.788 343 P CB 0.621 32.354 31.700 0.056 0.000 0.883 344 V N 2.118 122.052 119.914 0.033 0.000 2.276 344 V HA 0.151 4.271 4.120 -0.000 0.000 0.249 344 V C 0.747 176.869 176.094 0.046 0.000 1.160 344 V CA 0.864 63.176 62.300 0.021 0.000 1.042 344 V CB -1.387 30.430 31.823 -0.010 0.000 1.224 344 V HN 0.591 nan 8.190 nan 0.000 0.496 345 E N 1.062 121.307 120.200 0.075 0.000 2.394 345 E HA 0.438 4.788 4.350 -0.000 0.000 0.266 345 E C -1.342 175.275 176.600 0.028 0.000 1.065 345 E CA -1.041 55.383 56.400 0.039 0.000 0.885 345 E CB 1.573 31.273 29.700 -0.001 0.000 1.659 345 E HN 0.664 nan 8.360 nan 0.000 0.462 346 H N 1.393 120.393 119.070 -0.118 0.000 2.472 346 H HA 0.287 4.843 4.556 -0.000 0.000 0.335 346 H C -1.614 173.527 175.328 -0.312 0.000 1.136 346 H CA -1.655 54.308 56.048 -0.142 0.000 1.264 346 H CB 1.275 30.981 29.762 -0.094 0.000 1.486 346 H HN 0.246 nan 8.280 nan 0.000 0.517 347 P HA -0.131 nan 4.420 nan 0.000 0.218 347 P C 1.323 178.433 177.300 -0.318 0.000 1.152 347 P CA 0.949 63.438 63.100 -1.020 0.000 0.826 347 P CB 0.202 31.529 31.700 -0.622 0.000 0.790 348 F N 0.518 120.294 119.950 -0.290 0.000 2.076 348 F HA -0.332 4.195 4.527 -0.000 0.000 0.285 348 F C 2.504 178.179 175.800 -0.208 0.000 1.083 348 F CA 0.901 58.721 58.000 -0.300 0.000 1.294 348 F CB -1.165 37.641 39.000 -0.324 0.000 0.947 348 F HN -0.166 nan 8.300 nan 0.000 0.501 349 I N -0.512 120.104 120.570 0.077 0.000 2.127 349 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 349 I C 2.402 178.533 176.117 0.023 0.000 1.075 349 I CA 1.474 62.790 61.300 0.027 0.000 1.334 349 I CB -0.516 37.509 38.000 0.041 0.000 1.040 349 I HN 0.173 nan 8.210 nan 0.000 0.405 350 I N 1.352 121.952 120.570 0.051 0.000 2.202 350 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 350 I C 2.328 178.470 176.117 0.041 0.000 1.091 350 I CA 1.551 62.883 61.300 0.055 0.000 1.368 350 I CB -0.329 37.731 38.000 0.100 0.000 1.058 350 I HN 0.087 nan 8.210 nan 0.000 0.410 351 I N 0.576 121.169 120.570 0.038 0.000 2.236 351 I HA -0.301 3.869 4.170 -0.000 0.000 0.249 351 I C 2.503 178.656 176.117 0.060 0.000 1.102 351 I CA 1.552 62.898 61.300 0.076 0.000 1.365 351 I CB -1.452 36.634 38.000 0.143 0.000 1.051 351 I HN 0.418 nan 8.210 nan 0.000 0.420 352 G N 0.140 108.947 108.800 0.011 0.000 2.524 352 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.215 352 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.215 352 G C 1.466 176.371 174.900 0.008 0.000 1.239 352 G CA 0.482 45.572 45.100 -0.016 0.000 0.798 352 G HN 0.386 nan 8.290 nan 0.000 0.557 353 Q N -0.717 119.084 119.800 0.002 0.000 2.197 353 Q HA -0.202 4.138 4.340 -0.000 0.000 0.211 353 Q C 2.700 178.720 176.000 0.032 0.000 0.993 353 Q CA 1.587 57.395 55.803 0.009 0.000 0.883 353 Q CB -0.242 28.500 28.738 0.006 0.000 0.916 353 Q HN 0.366 nan 8.270 nan 0.000 0.418 354 M N -0.361 119.265 119.600 0.043 0.000 2.062 354 M HA -0.110 4.370 4.480 -0.000 0.000 0.259 354 M C 2.428 178.773 176.300 0.075 0.000 1.076 354 M CA 1.612 56.945 55.300 0.055 0.000 1.122 354 M CB -1.295 31.338 32.600 0.056 0.000 1.312 354 M HN 0.282 nan 8.290 nan 0.000 0.412 355 A N 0.096 122.964 122.820 0.080 0.000 1.958 355 A HA -0.192 4.127 4.320 -0.000 0.000 0.221 355 A C 2.434 180.103 177.584 0.142 0.000 1.178 355 A CA 2.481 54.577 52.037 0.097 0.000 0.642 355 A CB -0.915 18.139 19.000 0.089 0.000 0.816 355 A HN 0.570 nan 8.150 nan 0.000 0.453 356 S N -0.850 114.932 115.700 0.137 0.000 2.371 356 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 356 S C 1.783 176.556 174.600 0.288 0.000 1.029 356 S CA 1.165 59.499 58.200 0.222 0.000 0.978 356 S CB -0.353 62.922 63.200 0.125 0.000 0.833 356 S HN 0.416 nan 8.310 nan 0.000 0.466 357 L N 1.870 123.185 121.223 0.154 0.000 2.083 357 L HA -0.001 4.339 4.340 -0.000 0.000 0.209 357 L C 2.491 179.456 176.870 0.158 0.000 1.083 357 L CA 1.470 56.385 54.840 0.125 0.000 0.752 357 L CB -1.296 40.800 42.059 0.062 0.000 0.899 357 L HN 0.292 nan 8.230 nan 0.000 0.433 358 S N -1.574 114.209 115.700 0.137 0.000 2.365 358 S HA -0.320 4.150 4.470 -0.000 0.000 0.221 358 S C 1.999 176.663 174.600 0.105 0.000 1.037 358 S CA 1.673 59.931 58.200 0.096 0.000 1.060 358 S CB -0.700 62.551 63.200 0.085 0.000 0.974 358 S HN 0.542 nan 8.310 nan 0.000 0.427 359 Y N 1.313 121.632 120.300 0.032 0.000 1.940 359 Y HA -0.288 4.262 4.550 -0.000 0.000 0.250 359 Y C 1.928 177.790 175.900 -0.064 0.000 1.132 359 Y CA 2.350 60.427 58.100 -0.039 0.000 1.079 359 Y CB -1.363 37.098 38.460 0.003 0.000 0.940 359 Y HN 0.355 nan 8.280 nan 0.000 0.490 360 F N 0.282 120.173 119.950 -0.098 0.000 2.111 360 F HA -0.336 4.191 4.527 -0.000 0.000 0.300 360 F C 2.506 178.204 175.800 -0.170 0.000 1.088 360 F CA 2.362 60.250 58.000 -0.186 0.000 1.243 360 F CB -1.276 37.726 39.000 0.004 0.000 0.996 360 F HN 0.144 nan 8.300 nan 0.000 0.483 361 T N 0.252 114.838 114.554 0.054 0.000 2.777 361 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 361 T C 2.143 176.771 174.700 -0.120 0.000 1.040 361 T CA 1.411 63.505 62.100 -0.011 0.000 1.141 361 T CB -0.490 68.382 68.868 0.007 0.000 0.868 361 T HN 0.209 nan 8.240 nan 0.000 0.444 362 I N 0.784 121.224 120.570 -0.216 0.000 2.208 362 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 362 I C 2.301 178.154 176.117 -0.439 0.000 1.097 362 I CA 1.360 62.423 61.300 -0.396 0.000 1.363 362 I CB -0.432 37.279 38.000 -0.482 0.000 1.051 362 I HN 0.199 nan 8.210 nan 0.000 0.413 363 L N -0.051 120.961 121.223 -0.352 0.000 2.068 363 L HA -0.139 4.201 4.340 -0.000 0.000 0.204 363 L C 2.417 179.251 176.870 -0.061 0.000 1.076 363 L CA 1.134 55.865 54.840 -0.182 0.000 0.753 363 L CB -0.356 41.468 42.059 -0.391 0.000 0.910 363 L HN 0.225 nan 8.230 nan 0.000 0.439 364 L N -1.097 120.080 121.223 -0.076 0.000 2.270 364 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 364 L C 1.979 178.864 176.870 0.025 0.000 1.104 364 L CA 1.003 55.846 54.840 0.006 0.000 0.804 364 L CB 0.096 42.187 42.059 0.053 0.000 0.937 364 L HN 0.257 nan 8.230 nan 0.000 0.450 365 I N -1.732 118.839 120.570 0.002 0.000 3.650 365 I HA -0.064 4.106 4.170 -0.000 0.000 0.261 365 I C 2.036 178.159 176.117 0.011 0.000 1.154 365 I CA 0.074 61.381 61.300 0.011 0.000 1.418 365 I CB 0.166 38.170 38.000 0.007 0.000 1.539 365 I HN -0.045 nan 8.210 nan 0.000 0.449 366 L N 0.393 121.594 121.223 -0.036 0.000 1.989 366 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 366 L C 2.617 179.520 176.870 0.056 0.000 1.071 366 L CA 1.932 56.751 54.840 -0.036 0.000 0.749 366 L CB -0.912 41.069 42.059 -0.131 0.000 0.890 366 L HN 0.200 nan 8.230 nan 0.000 0.431 367 F N 0.956 120.884 119.950 -0.036 0.000 2.043 367 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 367 F C 0.230 176.005 175.800 -0.041 0.000 1.118 367 F CA 1.641 59.618 58.000 -0.039 0.000 1.202 367 F CB -1.367 37.596 39.000 -0.061 0.000 0.965 367 F HN 0.183 nan 8.300 nan 0.000 0.482 368 P HA -0.088 nan 4.420 nan 0.000 0.219 368 P C 1.240 178.568 177.300 0.048 0.000 1.150 368 P CA 1.659 64.799 63.100 0.067 0.000 0.814 368 P CB -0.168 31.566 31.700 0.057 0.000 0.787 369 T N 0.975 115.564 114.554 0.060 0.000 2.698 369 T HA -0.020 4.330 4.350 -0.000 0.000 0.260 369 T C 1.950 176.675 174.700 0.042 0.000 1.044 369 T CA 0.765 62.889 62.100 0.039 0.000 1.149 369 T CB -0.627 68.260 68.868 0.031 0.000 0.864 369 T HN -0.061 nan 8.240 nan 0.000 0.419 370 I N 1.899 122.508 120.570 0.064 0.000 2.399 370 I HA -0.152 4.018 4.170 -0.000 0.000 0.254 370 I C 2.698 178.845 176.117 0.050 0.000 1.146 370 I CA 1.306 62.645 61.300 0.066 0.000 1.412 370 I CB -1.737 36.326 38.000 0.104 0.000 1.076 370 I HN 0.328 nan 8.210 nan 0.000 0.432 371 G N 0.316 109.141 108.800 0.041 0.000 2.453 371 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 371 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 371 G C 1.661 176.545 174.900 -0.026 0.000 1.201 371 G CA 1.306 46.393 45.100 -0.021 0.000 0.784 371 G HN 0.295 nan 8.290 nan 0.000 0.545 372 T N 1.312 115.857 114.554 -0.015 0.000 2.595 372 T HA -0.185 4.165 4.350 -0.000 0.000 0.264 372 T C 2.253 176.958 174.700 0.008 0.000 1.058 372 T CA 1.395 63.491 62.100 -0.007 0.000 1.166 372 T CB -0.488 68.382 68.868 0.002 0.000 0.863 372 T HN 0.108 nan 8.240 nan 0.000 0.415 373 L N 1.467 122.699 121.223 0.014 0.000 2.034 373 L HA -0.211 4.129 4.340 -0.000 0.000 0.217 373 L C 2.286 179.168 176.870 0.019 0.000 1.077 373 L CA 1.968 56.819 54.840 0.017 0.000 0.769 373 L CB -0.865 41.206 42.059 0.021 0.000 0.890 373 L HN 0.346 nan 8.230 nan 0.000 0.435 374 E N -0.775 119.437 120.200 0.019 0.000 2.097 374 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 374 E C 1.787 178.407 176.600 0.034 0.000 1.000 374 E CA 1.445 57.859 56.400 0.023 0.000 0.804 374 E CB -0.123 29.586 29.700 0.015 0.000 0.740 374 E HN 0.664 nan 8.360 nan 0.000 0.454 375 N N 0.438 119.163 118.700 0.041 0.000 2.331 375 N HA -0.096 4.644 4.740 -0.000 0.000 0.180 375 N C 1.309 176.863 175.510 0.074 0.000 1.019 375 N CA 0.736 53.840 53.050 0.089 0.000 0.881 375 N CB -0.011 38.531 38.487 0.092 0.000 0.972 375 N HN 0.147 nan 8.380 nan 0.000 0.435 376 K N 0.483 120.906 120.400 0.039 0.000 2.296 376 K HA 0.154 4.474 4.320 -0.000 0.000 0.200 376 K C 1.859 178.459 176.600 -0.001 0.000 1.048 376 K CA 0.532 56.832 56.287 0.020 0.000 0.966 376 K CB 0.039 32.548 32.500 0.016 0.000 0.754 376 K HN 0.141 nan 8.250 nan 0.000 0.466 377 M N 0.308 119.910 119.600 0.002 0.000 2.349 377 M HA -0.043 4.437 4.480 -0.000 0.000 0.266 377 M C 1.693 177.973 176.300 -0.033 0.000 1.076 377 M CA 1.122 56.416 55.300 -0.011 0.000 1.126 377 M CB 0.135 32.736 32.600 0.001 0.000 1.392 377 M HN 0.095 nan 8.290 nan 0.000 0.440 378 L N -0.541 120.661 121.223 -0.034 0.000 2.509 378 L HA 0.029 4.369 4.340 -0.000 0.000 0.222 378 L C 0.609 177.355 176.870 -0.207 0.000 1.123 378 L CA 0.211 54.994 54.840 -0.095 0.000 0.856 378 L CB -0.083 41.955 42.059 -0.036 0.000 0.985 378 L HN 0.443 nan 8.230 nan 0.000 0.456 379 N N -2.318 116.303 118.700 -0.133 0.000 3.031 379 N HA -0.213 4.527 4.740 -0.000 0.000 0.232 379 N C -0.162 175.270 175.510 -0.130 0.000 0.958 379 N CA 0.423 53.388 53.050 -0.140 0.000 0.964 379 N CB -1.376 37.005 38.487 -0.177 0.000 1.086 379 N HN 0.266 nan 8.380 nan 0.000 0.558 380 Y N 0.000 120.294 120.300 -0.010 0.000 2.660 380 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 380 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 380 Y CB 0.000 38.454 38.460 -0.009 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758