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 2d6f_1_B DATA FIRST_RESID 2 DATA SEQUENCE SYQGRARKFL ESASIDVGDM VLVEKPDVTY EGMVLDRADD ADDRHIVLKL DATA SEQUENCE ENGYNIGVEI SDARIELLEK GSEPXXXXXX XXXXEDPELP DVSIISTGGT DATA SEQUENCE VASIIDYRTG AVHPAFTADD LLRANPELLD IANIRGRAVF NILSENMKPE DATA SEQUENCE YWVETARAVY GEIKDGADGV VVAHGTDTMH YTSAALSFML RTPVPVVFTG DATA SEQUENCE AQRSSDRPSS DASLNIQCSV RAATSEIAEV TVCMHATMDD LSCHLHRGVK DATA SEQUENCE VRKMHTSRRD TFRSMNALPL AEVTPDGIKI LEENYRKRGS DELELSDRVE DATA SEQUENCE ERVAFIKSYP GISPDIIKWH LDEGYRGIVI EGTGLGHCPD TLIPVIGEAH DATA SEQUENCE DMGVPVAMTS QCLNGRVNMN VYSTGRRLLQ AGVIPCDDML PEVAYVKMCW DATA SEQUENCE VLGQTDDPEM AREMMRENIA GEINERTSIA YFRG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.208 58.200 0.012 0.000 1.107 2 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 3 Y N 1.878 122.194 120.300 0.027 0.000 2.279 3 Y HA 0.633 5.182 4.550 -0.000 0.000 0.350 3 Y C 1.119 177.035 175.900 0.027 0.000 1.288 3 Y CA 0.507 58.625 58.100 0.030 0.000 1.547 3 Y CB 0.365 38.850 38.460 0.042 0.000 1.381 3 Y HN 0.507 nan 8.280 nan 0.000 0.630 4 Q N -1.170 118.756 119.800 0.209 0.000 2.693 4 Q HA 0.505 4.845 4.340 -0.000 0.000 0.306 4 Q C 0.221 176.282 176.000 0.102 0.000 0.969 4 Q CA 0.003 55.877 55.803 0.118 0.000 0.757 4 Q CB 1.747 30.526 28.738 0.069 0.000 1.494 4 Q HN 0.844 nan 8.270 nan 0.000 0.459 5 G N 0.847 109.687 108.800 0.068 0.000 2.561 5 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.451 5 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.451 5 G C 0.604 175.540 174.900 0.060 0.000 1.381 5 G CA 1.025 46.157 45.100 0.053 0.000 0.942 5 G HN 0.716 nan 8.290 nan 0.000 0.518 6 R N -0.097 120.430 120.500 0.044 0.000 2.165 6 R HA -0.212 4.128 4.340 -0.000 0.000 0.254 6 R C 3.162 179.510 176.300 0.080 0.000 1.153 6 R CA 2.554 58.684 56.100 0.050 0.000 0.971 6 R CB -0.774 29.534 30.300 0.012 0.000 0.878 6 R HN 0.694 nan 8.270 nan 0.000 0.449 7 A N 1.855 124.713 122.820 0.065 0.000 1.834 7 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 7 A C 2.157 179.794 177.584 0.087 0.000 1.203 7 A CA 2.010 54.087 52.037 0.068 0.000 0.621 7 A CB -0.741 18.352 19.000 0.155 0.000 0.841 7 A HN 0.501 nan 8.150 nan 0.000 0.446 8 R N -0.839 119.713 120.500 0.088 0.000 2.119 8 R HA -0.238 4.101 4.340 -0.000 0.000 0.246 8 R C 1.986 178.317 176.300 0.052 0.000 1.146 8 R CA 1.957 58.089 56.100 0.053 0.000 0.962 8 R CB -0.513 29.845 30.300 0.097 0.000 0.863 8 R HN 0.318 nan 8.270 nan 0.000 0.442 9 K N 0.892 121.335 120.400 0.073 0.000 2.063 9 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 9 K C 1.768 178.405 176.600 0.062 0.000 1.048 9 K CA 1.780 58.101 56.287 0.057 0.000 0.928 9 K CB -0.609 31.927 32.500 0.060 0.000 0.713 9 K HN 0.378 nan 8.250 nan 0.000 0.442 10 F N -0.245 119.681 119.950 -0.041 0.000 2.186 10 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 10 F C 1.694 177.454 175.800 -0.067 0.000 1.090 10 F CA 0.859 58.831 58.000 -0.047 0.000 1.307 10 F CB -0.099 38.874 39.000 -0.046 0.000 1.019 10 F HN 0.079 nan 8.300 nan 0.000 0.489 11 L N 0.517 121.829 121.223 0.149 0.000 2.240 11 L HA -0.009 4.330 4.340 -0.000 0.000 0.211 11 L C 2.103 178.922 176.870 -0.085 0.000 1.106 11 L CA 1.581 56.428 54.840 0.011 0.000 0.793 11 L CB -0.821 41.184 42.059 -0.091 0.000 0.927 11 L HN 0.170 nan 8.230 nan 0.000 0.446 12 E N -0.833 119.330 120.200 -0.062 0.000 2.051 12 E HA -0.097 4.253 4.350 -0.000 0.000 0.189 12 E C 2.039 178.587 176.600 -0.086 0.000 0.979 12 E CA 1.165 57.531 56.400 -0.056 0.000 0.803 12 E CB -0.140 29.545 29.700 -0.025 0.000 0.761 12 E HN 0.322 nan 8.360 nan 0.000 0.451 13 S N -0.399 115.232 115.700 -0.114 0.000 2.559 13 S HA -0.103 4.367 4.470 -0.000 0.000 0.250 13 S C 1.054 175.557 174.600 -0.161 0.000 0.977 13 S CA 0.776 58.897 58.200 -0.132 0.000 0.958 13 S CB -0.209 62.898 63.200 -0.155 0.000 0.751 13 S HN 0.426 nan 8.310 nan 0.000 0.534 14 A N -0.204 122.517 122.820 -0.166 0.000 2.600 14 A HA 0.559 4.879 4.320 -0.000 0.000 0.252 14 A C 0.686 178.215 177.584 -0.091 0.000 1.200 14 A CA -0.120 51.828 52.037 -0.148 0.000 0.981 14 A CB 0.258 19.133 19.000 -0.209 0.000 1.207 14 A HN 0.211 nan 8.150 nan 0.000 0.577 15 S N -0.300 115.355 115.700 -0.075 0.000 3.628 15 S HA -0.152 4.318 4.470 -0.000 0.000 0.373 15 S C -0.146 174.432 174.600 -0.036 0.000 0.968 15 S CA 1.087 59.259 58.200 -0.046 0.000 1.215 15 S CB -1.779 61.400 63.200 -0.035 0.000 0.912 15 S HN 0.570 nan 8.310 nan 0.000 0.495 16 I N 1.597 122.142 120.570 -0.042 0.000 2.474 16 I HA 0.480 4.650 4.170 -0.000 0.000 0.294 16 I C 0.070 176.175 176.117 -0.020 0.000 1.005 16 I CA -0.739 60.544 61.300 -0.027 0.000 1.113 16 I CB 1.606 39.588 38.000 -0.031 0.000 1.289 16 I HN 0.205 nan 8.210 nan 0.000 0.436 17 D N 4.484 124.886 120.400 0.002 0.000 2.585 17 D HA 0.396 5.036 4.640 -0.000 0.000 0.254 17 D C -0.517 175.809 176.300 0.044 0.000 1.067 17 D CA -0.499 53.515 54.000 0.023 0.000 1.090 17 D CB 1.990 42.808 40.800 0.029 0.000 1.408 17 D HN 0.253 nan 8.370 nan 0.000 0.554 18 V N -2.730 117.231 119.914 0.078 0.000 2.963 18 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 18 V C 1.417 177.550 176.094 0.067 0.000 1.077 18 V CA 0.609 62.967 62.300 0.098 0.000 1.124 18 V CB 0.195 32.089 31.823 0.119 0.000 0.987 18 V HN 1.046 nan 8.190 nan 0.000 0.487 19 G N 2.087 110.925 108.800 0.064 0.000 2.320 19 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.242 19 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.242 19 G C -0.105 174.820 174.900 0.041 0.000 1.033 19 G CA 0.262 45.391 45.100 0.048 0.000 0.620 19 G HN 0.912 nan 8.290 nan 0.000 0.517 20 D N 2.239 122.663 120.400 0.040 0.000 2.417 20 D HA 0.425 5.065 4.640 -0.000 0.000 0.250 20 D C 1.185 177.508 176.300 0.038 0.000 1.166 20 D CA 0.246 54.266 54.000 0.033 0.000 0.881 20 D CB 0.451 41.267 40.800 0.026 0.000 1.164 20 D HN 0.150 nan 8.370 nan 0.000 0.467 21 M N 2.869 122.490 119.600 0.035 0.000 2.194 21 M HA 0.175 4.655 4.480 -0.000 0.000 0.347 21 M C 0.134 176.458 176.300 0.041 0.000 1.439 21 M CA -0.412 54.912 55.300 0.040 0.000 1.131 21 M CB 0.125 32.746 32.600 0.035 0.000 1.733 21 M HN 0.199 nan 8.290 nan 0.000 0.467 22 V N 3.196 123.142 119.914 0.052 0.000 3.155 22 V HA 0.859 4.979 4.120 -0.000 0.000 0.313 22 V C -1.231 174.905 176.094 0.070 0.000 1.162 22 V CA -1.183 61.150 62.300 0.055 0.000 1.048 22 V CB 2.652 34.512 31.823 0.062 0.000 1.092 22 V HN 0.816 nan 8.190 nan 0.000 0.447 23 L N 1.607 122.872 121.223 0.070 0.000 2.404 23 L HA 0.797 5.137 4.340 -0.000 0.000 0.272 23 L C -1.264 175.662 176.870 0.093 0.000 0.980 23 L CA -0.381 54.506 54.840 0.078 0.000 0.836 23 L CB 1.733 43.822 42.059 0.052 0.000 1.238 23 L HN 0.674 nan 8.230 nan 0.000 0.408 24 V N 4.658 124.648 119.914 0.127 0.000 2.427 24 V HA 0.458 4.578 4.120 -0.000 0.000 0.286 24 V C -0.268 175.870 176.094 0.073 0.000 1.034 24 V CA -0.473 61.913 62.300 0.143 0.000 0.893 24 V CB 1.686 33.638 31.823 0.216 0.000 0.982 24 V HN 0.839 nan 8.190 nan 0.000 0.452 25 E N 5.025 125.261 120.200 0.061 0.000 2.210 25 E HA 0.631 4.981 4.350 -0.000 0.000 0.266 25 E C -1.403 175.203 176.600 0.009 0.000 0.883 25 E CA -1.057 55.345 56.400 0.003 0.000 0.761 25 E CB 2.352 32.056 29.700 0.007 0.000 1.156 25 E HN 0.432 nan 8.360 nan 0.000 0.412 26 K N 3.033 123.408 120.400 -0.042 0.000 2.350 26 K HA 0.311 4.631 4.320 -0.000 0.000 0.241 26 K C -2.133 174.447 176.600 -0.034 0.000 0.994 26 K CA -2.300 53.972 56.287 -0.026 0.000 0.839 26 K CB 1.582 34.056 32.500 -0.043 0.000 1.244 26 K HN 0.246 nan 8.250 nan 0.000 0.443 27 P HA -0.178 nan 4.420 nan 0.000 0.220 27 P C 0.233 177.515 177.300 -0.029 0.000 1.144 27 P CA 1.495 64.585 63.100 -0.017 0.000 0.800 27 P CB 0.232 31.929 31.700 -0.006 0.000 0.772 28 D N -2.832 117.542 120.400 -0.044 0.000 2.538 28 D HA 0.077 4.716 4.640 -0.000 0.000 0.241 28 D C 0.110 176.353 176.300 -0.094 0.000 1.297 28 D CA 0.036 54.004 54.000 -0.052 0.000 0.804 28 D CB 0.213 40.994 40.800 -0.032 0.000 1.122 28 D HN 0.027 nan 8.370 nan 0.000 0.519 29 V N -2.137 117.687 119.914 -0.150 0.000 3.181 29 V HA 0.838 4.957 4.120 -0.000 0.000 0.307 29 V C -0.657 175.239 176.094 -0.330 0.000 1.310 29 V CA -0.749 61.373 62.300 -0.296 0.000 1.067 29 V CB 1.665 33.191 31.823 -0.494 0.000 1.081 29 V HN 0.072 nan 8.190 nan 0.000 0.453 30 T N 0.335 114.593 114.554 -0.493 0.000 4.209 30 T HA 0.463 4.813 4.350 -0.000 0.000 0.319 30 T C -1.563 172.973 174.700 -0.274 0.000 0.730 30 T CA -0.231 61.684 62.100 -0.307 0.000 0.949 30 T CB -0.218 68.569 68.868 -0.135 0.000 1.110 30 T HN 0.618 nan 8.240 nan 0.000 0.470 31 Y N 1.952 122.270 120.300 0.030 0.000 2.374 31 Y HA 0.698 5.247 4.550 -0.000 0.000 0.322 31 Y C 1.052 176.974 175.900 0.036 0.000 1.275 31 Y CA -0.819 57.300 58.100 0.032 0.000 1.307 31 Y CB 1.138 39.619 38.460 0.035 0.000 1.282 31 Y HN 0.455 nan 8.280 nan 0.000 0.509 32 E N 0.798 121.128 120.200 0.218 0.000 2.343 32 E HA 0.505 4.855 4.350 -0.000 0.000 0.260 32 E C -0.685 175.982 176.600 0.111 0.000 0.908 32 E CA -0.448 56.031 56.400 0.131 0.000 0.814 32 E CB 1.614 31.369 29.700 0.091 0.000 1.302 32 E HN 0.881 nan 8.360 nan 0.000 0.408 33 G N 1.786 110.644 108.800 0.096 0.000 2.606 33 G HA2 0.386 4.345 3.960 -0.000 0.000 0.300 33 G HA3 0.386 4.345 3.960 -0.000 0.000 0.300 33 G C -1.356 173.582 174.900 0.064 0.000 1.360 33 G CA -0.851 44.293 45.100 0.073 0.000 0.783 33 G HN 0.349 nan 8.290 nan 0.000 0.484 34 M N 1.184 120.817 119.600 0.055 0.000 2.216 34 M HA 0.547 5.027 4.480 -0.000 0.000 0.356 34 M C -0.361 175.977 176.300 0.063 0.000 1.205 34 M CA -0.570 54.763 55.300 0.055 0.000 1.122 34 M CB 1.247 33.875 32.600 0.047 0.000 1.571 34 M HN 0.227 nan 8.290 nan 0.000 0.464 35 V N 5.968 125.925 119.914 0.072 0.000 2.555 35 V HA 0.156 4.276 4.120 -0.000 0.000 0.286 35 V C -0.198 175.968 176.094 0.121 0.000 1.044 35 V CA -0.343 62.016 62.300 0.098 0.000 1.026 35 V CB 0.823 32.695 31.823 0.081 0.000 0.981 35 V HN 0.688 nan 8.190 nan 0.000 0.480 36 L N 3.747 125.062 121.223 0.154 0.000 2.330 36 L HA 0.520 4.860 4.340 -0.000 0.000 0.271 36 L C 0.125 177.092 176.870 0.162 0.000 1.013 36 L CA -0.442 54.470 54.840 0.121 0.000 0.816 36 L CB 1.177 43.271 42.059 0.058 0.000 1.287 36 L HN 0.545 nan 8.230 nan 0.000 0.435 37 D N 1.400 121.847 120.400 0.079 0.000 2.400 37 D HA 0.071 4.711 4.640 -0.000 0.000 0.238 37 D C -0.352 175.813 176.300 -0.224 0.000 1.157 37 D CA 0.129 54.120 54.000 -0.015 0.000 0.889 37 D CB 0.784 41.575 40.800 -0.016 0.000 1.199 37 D HN 0.397 nan 8.370 nan 0.000 0.436 38 R N 1.907 122.056 120.500 -0.586 0.000 2.437 38 R HA 0.584 4.924 4.340 -0.000 0.000 0.310 38 R C -0.745 175.349 176.300 -0.344 0.000 0.955 38 R CA -0.888 54.880 56.100 -0.553 0.000 0.851 38 R CB 1.127 30.837 30.300 -0.982 0.000 1.161 38 R HN 0.478 nan 8.270 nan 0.000 0.446 39 A N 3.612 126.311 122.820 -0.201 0.000 2.587 39 A HA -0.055 4.265 4.320 -0.000 0.000 0.235 39 A C 0.241 177.753 177.584 -0.120 0.000 1.044 39 A CA 0.307 52.265 52.037 -0.132 0.000 0.754 39 A CB 0.064 19.007 19.000 -0.095 0.000 0.968 39 A HN 0.936 nan 8.150 nan 0.000 0.509 40 D N 0.998 121.346 120.400 -0.087 0.000 2.144 40 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 40 D C 1.447 177.722 176.300 -0.042 0.000 0.984 40 D CA 1.579 55.543 54.000 -0.060 0.000 0.834 40 D CB 0.038 40.815 40.800 -0.038 0.000 0.955 40 D HN 0.739 nan 8.370 nan 0.000 0.465 41 D N 0.894 121.269 120.400 -0.041 0.000 2.126 41 D HA -0.132 4.508 4.640 -0.000 0.000 0.190 41 D C 0.629 176.914 176.300 -0.026 0.000 1.001 41 D CA 1.083 55.065 54.000 -0.030 0.000 0.841 41 D CB -0.390 40.390 40.800 -0.033 0.000 0.949 41 D HN 0.145 nan 8.370 nan 0.000 0.446 42 A N 0.222 123.021 122.820 -0.036 0.000 2.507 42 A HA 0.158 4.478 4.320 -0.000 0.000 0.235 42 A C -0.065 177.516 177.584 -0.005 0.000 1.070 42 A CA 0.176 52.200 52.037 -0.023 0.000 0.768 42 A CB 0.188 19.163 19.000 -0.042 0.000 1.011 42 A HN 0.209 nan 8.150 nan 0.000 0.502 43 D N 0.238 120.654 120.400 0.026 0.000 2.228 43 D HA 0.348 4.988 4.640 -0.000 0.000 0.247 43 D C 0.432 176.770 176.300 0.063 0.000 0.995 43 D CA -0.228 53.793 54.000 0.036 0.000 0.903 43 D CB 0.943 41.760 40.800 0.029 0.000 1.205 43 D HN 0.669 nan 8.370 nan 0.000 0.459 44 D N 0.423 120.854 120.400 0.052 0.000 1.918 44 D HA -0.168 4.472 4.640 -0.000 0.000 0.238 44 D C 0.407 176.683 176.300 -0.039 0.000 1.240 44 D CA 0.090 54.122 54.000 0.054 0.000 0.940 44 D CB 0.410 41.237 40.800 0.045 0.000 1.481 44 D HN 0.523 nan 8.370 nan 0.000 0.541 45 R N -2.843 117.588 120.500 -0.116 0.000 3.746 45 R HA -0.157 4.183 4.340 -0.000 0.000 0.465 45 R C -0.022 175.988 176.300 -0.484 0.000 0.725 45 R CA 1.681 57.586 56.100 -0.325 0.000 1.545 45 R CB -1.737 28.299 30.300 -0.440 0.000 2.197 45 R HN 0.660 nan 8.270 nan 0.000 0.438 46 H N -0.344 118.719 119.070 -0.013 0.000 2.690 46 H HA 0.526 5.081 4.556 -0.000 0.000 0.368 46 H C -0.382 174.992 175.328 0.077 0.000 1.150 46 H CA -0.630 55.413 56.048 -0.009 0.000 1.174 46 H CB 1.760 31.524 29.762 0.003 0.000 1.684 46 H HN -0.034 nan 8.280 nan 0.000 0.538 47 I N 2.515 123.190 120.570 0.175 0.000 2.418 47 I HA 0.115 4.285 4.170 -0.000 0.000 0.287 47 I C -0.197 176.026 176.117 0.176 0.000 1.008 47 I CA -0.891 60.529 61.300 0.199 0.000 1.104 47 I CB 1.888 39.899 38.000 0.018 0.000 1.264 47 I HN 0.154 nan 8.210 nan 0.000 0.438 48 V N 7.812 127.879 119.914 0.255 0.000 2.455 48 V HA 0.275 4.395 4.120 -0.000 0.000 0.273 48 V C 0.185 176.338 176.094 0.097 0.000 1.045 48 V CA -0.023 62.350 62.300 0.121 0.000 0.976 48 V CB 0.880 32.754 31.823 0.085 0.000 0.993 48 V HN 0.455 nan 8.190 nan 0.000 0.475 49 L N 4.806 126.042 121.223 0.022 0.000 2.354 49 L HA 0.611 4.951 4.340 -0.000 0.000 0.269 49 L C -0.167 176.704 176.870 0.002 0.000 1.005 49 L CA -0.802 54.050 54.840 0.019 0.000 0.819 49 L CB 2.250 44.306 42.059 -0.005 0.000 1.311 49 L HN 0.515 nan 8.230 nan 0.000 0.423 50 K N 3.500 123.916 120.400 0.025 0.000 2.347 50 K HA 0.488 4.808 4.320 -0.000 0.000 0.262 50 K C -0.578 176.047 176.600 0.042 0.000 1.052 50 K CA -0.531 55.772 56.287 0.028 0.000 0.946 50 K CB 0.673 33.189 32.500 0.028 0.000 1.220 50 K HN 0.499 nan 8.250 nan 0.000 0.450 51 L N 2.627 123.879 121.223 0.049 0.000 2.479 51 L HA 0.020 4.360 4.340 -0.000 0.000 0.270 51 L C 1.794 178.712 176.870 0.080 0.000 1.236 51 L CA 0.149 55.032 54.840 0.072 0.000 0.823 51 L CB 0.391 42.500 42.059 0.083 0.000 1.098 51 L HN 0.803 nan 8.230 nan 0.000 0.500 52 E N 1.386 121.634 120.200 0.080 0.000 2.160 52 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 52 E C 1.470 178.117 176.600 0.078 0.000 0.991 52 E CA 1.792 58.234 56.400 0.070 0.000 0.810 52 E CB 0.077 29.816 29.700 0.064 0.000 0.742 52 E HN 0.825 nan 8.360 nan 0.000 0.466 53 N N -0.838 117.928 118.700 0.109 0.000 2.573 53 N HA -0.030 4.710 4.740 -0.000 0.000 0.187 53 N C 1.263 176.856 175.510 0.138 0.000 1.107 53 N CA 1.225 54.361 53.050 0.143 0.000 0.918 53 N CB 0.211 38.817 38.487 0.199 0.000 0.966 53 N HN 0.271 nan 8.380 nan 0.000 0.448 54 G N -2.011 106.844 108.800 0.092 0.000 2.259 54 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 54 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 54 G C -0.419 174.436 174.900 -0.076 0.000 1.001 54 G CA -0.128 44.963 45.100 -0.015 0.000 0.627 54 G HN 0.335 nan 8.290 nan 0.000 0.501 55 Y N 2.315 122.616 120.300 0.001 0.000 2.319 55 Y HA 0.446 4.996 4.550 -0.000 0.000 0.328 55 Y C 1.141 177.020 175.900 -0.036 0.000 1.133 55 Y CA -0.270 57.820 58.100 -0.017 0.000 1.265 55 Y CB 0.499 38.946 38.460 -0.022 0.000 1.218 55 Y HN 0.210 nan 8.280 nan 0.000 0.508 56 N N 3.430 122.187 118.700 0.095 0.000 2.530 56 N HA 0.515 5.255 4.740 -0.000 0.000 0.277 56 N C -1.088 174.424 175.510 0.004 0.000 1.168 56 N CA -0.363 52.703 53.050 0.026 0.000 0.979 56 N CB 1.175 39.661 38.487 -0.003 0.000 1.141 56 N HN 0.451 nan 8.380 nan 0.000 0.459 57 I N -0.272 120.259 120.570 -0.064 0.000 2.865 57 I HA 0.385 4.555 4.170 -0.000 0.000 0.302 57 I C -0.300 175.732 176.117 -0.143 0.000 1.140 57 I CA -0.818 60.395 61.300 -0.145 0.000 1.021 57 I CB 2.352 40.171 38.000 -0.301 0.000 1.233 57 I HN 0.525 nan 8.210 nan 0.000 0.427 58 G N 3.606 112.311 108.800 -0.159 0.000 2.422 58 G HA2 0.551 4.511 3.960 -0.000 0.000 0.317 58 G HA3 0.551 4.511 3.960 -0.000 0.000 0.317 58 G C -1.442 173.398 174.900 -0.100 0.000 1.210 58 G CA -0.386 44.639 45.100 -0.125 0.000 0.930 58 G HN 0.400 nan 8.290 nan 0.000 0.468 59 V N 2.128 122.049 119.914 0.012 0.000 2.540 59 V HA 0.693 4.813 4.120 -0.000 0.000 0.302 59 V C -0.240 175.965 176.094 0.186 0.000 1.035 59 V CA -1.067 61.297 62.300 0.107 0.000 0.873 59 V CB 1.655 33.560 31.823 0.137 0.000 0.992 59 V HN 0.804 nan 8.190 nan 0.000 0.428 60 E N 4.949 125.290 120.200 0.235 0.000 2.351 60 E HA 0.151 4.501 4.350 -0.000 0.000 0.266 60 E C 0.842 177.363 176.600 -0.132 0.000 1.031 60 E CA 0.566 56.991 56.400 0.042 0.000 0.911 60 E CB 0.783 30.525 29.700 0.070 0.000 0.986 60 E HN 0.756 nan 8.360 nan 0.000 0.446 61 I N 1.697 122.062 120.570 -0.341 0.000 3.226 61 I HA -0.033 4.137 4.170 -0.000 0.000 0.277 61 I C 1.717 177.634 176.117 -0.333 0.000 1.243 61 I CA 0.510 61.436 61.300 -0.623 0.000 1.459 61 I CB -0.428 36.714 38.000 -1.430 0.000 1.093 61 I HN 0.522 nan 8.210 nan 0.000 0.453 62 S N 2.629 118.211 115.700 -0.195 0.000 2.422 62 S HA -0.306 4.164 4.470 -0.000 0.000 0.241 62 S C 1.105 175.703 174.600 -0.003 0.000 1.076 62 S CA 2.059 60.215 58.200 -0.074 0.000 1.066 62 S CB -0.894 62.267 63.200 -0.065 0.000 0.890 62 S HN 0.828 nan 8.310 nan 0.000 0.465 63 D N 0.414 120.812 120.400 -0.003 0.000 2.908 63 D HA 0.661 5.300 4.640 -0.000 0.000 0.361 63 D C 0.177 176.521 176.300 0.073 0.000 1.416 63 D CA 0.073 54.101 54.000 0.045 0.000 0.796 63 D CB 0.149 40.964 40.800 0.025 0.000 1.185 63 D HN 0.485 nan 8.370 nan 0.000 0.451 64 A N 0.725 123.621 122.820 0.127 0.000 2.829 64 A HA 0.863 5.183 4.320 -0.000 0.000 0.248 64 A C -0.093 177.674 177.584 0.305 0.000 1.654 64 A CA -0.685 51.469 52.037 0.195 0.000 0.860 64 A CB 0.653 19.727 19.000 0.124 0.000 1.696 64 A HN 0.166 nan 8.150 nan 0.000 0.576 65 R N -1.049 119.655 120.500 0.338 0.000 3.233 65 R HA 0.261 4.601 4.340 -0.000 0.000 0.301 65 R C -1.622 174.752 176.300 0.123 0.000 1.018 65 R CA 0.098 56.294 56.100 0.160 0.000 0.989 65 R CB -0.514 29.834 30.300 0.081 0.000 1.393 65 R HN 0.657 nan 8.270 nan 0.000 0.370 66 I N 1.734 122.340 120.570 0.061 0.000 2.970 66 I HA 0.458 4.628 4.170 -0.000 0.000 0.310 66 I C -0.013 176.101 176.117 -0.006 0.000 1.010 66 I CA -0.629 60.702 61.300 0.052 0.000 1.228 66 I CB 1.437 39.468 38.000 0.051 0.000 1.433 66 I HN 0.506 nan 8.210 nan 0.000 0.573 67 E N 2.495 122.702 120.200 0.011 0.000 2.404 67 E HA 0.219 4.569 4.350 -0.000 0.000 0.298 67 E C -1.420 175.185 176.600 0.009 0.000 0.908 67 E CA -0.670 55.730 56.400 -0.001 0.000 0.808 67 E CB 2.203 31.907 29.700 0.007 0.000 1.380 67 E HN 0.321 nan 8.360 nan 0.000 0.392 68 L N 3.939 125.161 121.223 -0.001 0.000 2.525 68 L HA 0.044 4.383 4.340 -0.000 0.000 0.278 68 L C -0.061 176.816 176.870 0.011 0.000 1.218 68 L CA 0.908 55.752 54.840 0.006 0.000 0.878 68 L CB 0.301 42.359 42.059 -0.001 0.000 1.127 68 L HN 0.737 nan 8.230 nan 0.000 0.492 69 L N 3.341 124.574 121.223 0.018 0.000 2.817 69 L HA 0.450 4.790 4.340 -0.000 0.000 0.248 69 L C 0.077 176.957 176.870 0.016 0.000 1.133 69 L CA -0.052 54.798 54.840 0.018 0.000 0.935 69 L CB 0.060 42.134 42.059 0.025 0.000 1.266 69 L HN 0.783 nan 8.230 nan 0.000 0.535 70 E N 0.708 120.918 120.200 0.016 0.000 3.097 70 E HA 0.142 4.492 4.350 -0.000 0.000 0.325 70 E C -1.271 175.339 176.600 0.016 0.000 1.093 70 E CA -0.537 55.872 56.400 0.015 0.000 0.893 70 E CB 1.568 31.278 29.700 0.017 0.000 1.209 70 E HN -0.196 nan 8.360 nan 0.000 0.462 71 K N 1.401 121.809 120.400 0.013 0.000 2.120 71 K HA 0.372 4.692 4.320 -0.000 0.000 0.245 71 K C 0.737 177.347 176.600 0.017 0.000 1.024 71 K CA 0.427 56.722 56.287 0.014 0.000 0.906 71 K CB 0.678 33.184 32.500 0.010 0.000 1.051 71 K HN 0.674 nan 8.250 nan 0.000 0.491 72 G N 0.056 108.867 108.800 0.019 0.000 2.590 72 G HA2 0.153 4.112 3.960 -0.000 0.000 0.276 72 G HA3 0.153 4.112 3.960 -0.000 0.000 0.276 72 G C -0.788 174.121 174.900 0.016 0.000 1.337 72 G CA -0.167 44.945 45.100 0.021 0.000 1.030 72 G HN 0.432 nan 8.290 nan 0.000 0.534 73 S N -1.065 114.644 115.700 0.015 0.000 2.533 73 S HA 0.387 4.857 4.470 -0.000 0.000 0.271 73 S C -0.875 173.728 174.600 0.006 0.000 1.143 73 S CA -0.707 57.499 58.200 0.010 0.000 0.891 73 S CB 1.956 65.162 63.200 0.009 0.000 1.105 73 S HN 0.790 nan 8.310 nan 0.000 0.468 74 E N 0.578 120.780 120.200 0.003 0.000 3.786 74 E HA 0.462 4.811 4.350 -0.000 0.000 0.215 74 E C -2.291 174.305 176.600 -0.007 0.000 1.188 74 E CA -1.339 55.059 56.400 -0.003 0.000 1.248 74 E CB -0.684 29.017 29.700 0.001 0.000 1.260 74 E HN 0.302 nan 8.360 nan 0.000 0.426 87 D N 2.515 122.914 120.400 -0.003 0.000 2.531 87 D HA 0.019 4.659 4.640 -0.000 0.000 0.239 87 D C -1.365 174.933 176.300 -0.004 0.000 1.144 87 D CA -0.434 53.564 54.000 -0.003 0.000 0.869 87 D CB 1.237 42.035 40.800 -0.004 0.000 1.160 87 D HN 0.097 nan 8.370 nan 0.000 0.484 88 P HA 0.054 nan 4.420 nan 0.000 0.323 88 P C 0.325 177.621 177.300 -0.006 0.000 1.319 88 P CA -0.040 63.057 63.100 -0.005 0.000 0.741 88 P CB 0.269 31.967 31.700 -0.005 0.000 1.545 89 E N -3.476 116.721 120.200 -0.006 0.000 3.799 89 E HA -0.142 4.208 4.350 -0.000 0.000 0.320 89 E C -1.044 175.551 176.600 -0.007 0.000 0.760 89 E CA 0.925 57.321 56.400 -0.006 0.000 1.153 89 E CB -1.304 28.393 29.700 -0.006 0.000 1.589 89 E HN 0.188 nan 8.360 nan 0.000 0.448 90 L N 0.452 121.670 121.223 -0.008 0.000 2.385 90 L HA 0.538 4.878 4.340 -0.000 0.000 0.273 90 L C -2.084 174.780 176.870 -0.011 0.000 0.990 90 L CA -1.865 52.969 54.840 -0.010 0.000 0.821 90 L CB 1.324 43.378 42.059 -0.009 0.000 1.279 90 L HN -0.150 nan 8.230 nan 0.000 0.412 91 P HA 0.007 nan 4.420 nan 0.000 0.269 91 P C -0.954 176.336 177.300 -0.016 0.000 1.211 91 P CA 0.063 63.154 63.100 -0.015 0.000 0.781 91 P CB 0.598 32.287 31.700 -0.018 0.000 0.877 92 D N 0.889 121.278 120.400 -0.018 0.000 2.280 92 D HA 0.372 5.012 4.640 -0.000 0.000 0.236 92 D C -0.725 175.561 176.300 -0.024 0.000 1.082 92 D CA 0.110 54.098 54.000 -0.019 0.000 0.834 92 D CB 0.714 41.502 40.800 -0.019 0.000 1.100 92 D HN -0.107 nan 8.370 nan 0.000 0.486 93 V N 1.940 121.840 119.914 -0.023 0.000 2.577 93 V HA 0.332 4.452 4.120 -0.000 0.000 0.303 93 V C -0.134 175.945 176.094 -0.026 0.000 1.042 93 V CA -0.617 61.666 62.300 -0.029 0.000 0.872 93 V CB 2.185 33.990 31.823 -0.029 0.000 0.998 93 V HN 0.429 nan 8.190 nan 0.000 0.423 94 S N 5.357 121.037 115.700 -0.033 0.000 2.480 94 S HA 0.628 5.098 4.470 -0.000 0.000 0.286 94 S C -0.281 174.298 174.600 -0.036 0.000 1.180 94 S CA -0.372 57.811 58.200 -0.029 0.000 1.075 94 S CB 0.656 63.839 63.200 -0.030 0.000 0.996 94 S HN 0.526 nan 8.310 nan 0.000 0.487 95 I N 4.759 125.316 120.570 -0.021 0.000 2.337 95 I HA 0.344 4.514 4.170 -0.000 0.000 0.285 95 I C -0.427 175.676 176.117 -0.022 0.000 1.041 95 I CA -0.214 61.073 61.300 -0.021 0.000 1.199 95 I CB 0.579 38.580 38.000 0.003 0.000 1.370 95 I HN 0.425 nan 8.210 nan 0.000 0.470 96 I N 4.596 125.137 120.570 -0.049 0.000 2.365 96 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 96 I C 0.539 176.600 176.117 -0.095 0.000 1.004 96 I CA 0.053 61.314 61.300 -0.066 0.000 1.311 96 I CB 1.651 39.613 38.000 -0.063 0.000 1.401 96 I HN 0.471 nan 8.210 nan 0.000 0.491 97 S N 3.739 119.337 115.700 -0.171 0.000 2.433 97 S HA 0.295 4.765 4.470 -0.000 0.000 0.310 97 S C 0.586 174.929 174.600 -0.427 0.000 1.097 97 S CA -0.501 57.545 58.200 -0.258 0.000 1.103 97 S CB 1.118 64.071 63.200 -0.412 0.000 0.992 97 S HN 0.679 nan 8.310 nan 0.000 0.469 98 T N 3.678 117.993 114.554 -0.399 0.000 3.065 98 T HA 0.342 4.692 4.350 -0.000 0.000 0.252 98 T C 1.291 175.625 174.700 -0.610 0.000 1.099 98 T CA 0.677 62.337 62.100 -0.733 0.000 1.063 98 T CB 0.245 68.916 68.868 -0.327 0.000 0.948 98 T HN 1.025 nan 8.240 nan 0.000 0.506 99 G N 0.346 108.926 108.800 -0.366 0.000 3.578 99 G HA2 0.102 4.062 3.960 -0.000 0.000 0.220 99 G HA3 0.102 4.062 3.960 -0.000 0.000 0.220 99 G C 0.390 175.233 174.900 -0.095 0.000 0.933 99 G CA -0.255 44.705 45.100 -0.233 0.000 0.847 99 G HN 0.632 nan 8.290 nan 0.000 0.612 100 G N 0.469 109.222 108.800 -0.079 0.000 2.403 100 G HA2 0.483 4.443 3.960 -0.000 0.000 0.259 100 G HA3 0.483 4.443 3.960 -0.000 0.000 0.259 100 G C -0.287 174.690 174.900 0.127 0.000 1.244 100 G CA 0.416 45.531 45.100 0.025 0.000 0.849 100 G HN 0.279 nan 8.290 nan 0.000 0.532 101 T N 1.534 116.173 114.554 0.142 0.000 2.821 101 T HA 0.308 4.658 4.350 -0.000 0.000 0.307 101 T C 0.874 175.634 174.700 0.101 0.000 1.034 101 T CA -0.376 61.827 62.100 0.171 0.000 0.953 101 T CB 1.194 70.124 68.868 0.103 0.000 0.968 101 T HN 0.759 nan 8.240 nan 0.000 0.462 102 V N 0.541 120.520 119.914 0.108 0.000 2.993 102 V HA 0.874 4.994 4.120 -0.000 0.000 0.377 102 V C 0.204 176.329 176.094 0.051 0.000 1.318 102 V CA -0.414 61.932 62.300 0.076 0.000 1.312 102 V CB -1.251 30.620 31.823 0.080 0.000 1.342 102 V HN 0.999 nan 8.190 nan 0.000 0.544 103 A N -0.084 122.752 122.820 0.026 0.000 2.555 103 A HA 0.773 5.093 4.320 -0.000 0.000 0.299 103 A C -0.343 177.214 177.584 -0.045 0.000 0.962 103 A CA 0.145 52.182 52.037 0.000 0.000 0.646 103 A CB 0.445 19.450 19.000 0.009 0.000 1.327 103 A HN 1.873 nan 8.150 nan 0.000 0.428 104 S N -0.598 115.076 115.700 -0.043 0.000 2.654 104 S HA 0.804 5.274 4.470 -0.000 0.000 0.267 104 S C -1.403 173.179 174.600 -0.029 0.000 1.151 104 S CA -0.007 58.153 58.200 -0.067 0.000 0.873 104 S CB 0.516 63.672 63.200 -0.073 0.000 1.181 104 S HN 2.437 nan 8.310 nan 0.000 0.489 105 I N 0.054 120.614 120.570 -0.017 0.000 2.752 105 I HA 0.692 4.862 4.170 -0.000 0.000 0.295 105 I C -1.945 174.201 176.117 0.048 0.000 1.219 105 I CA -1.029 60.283 61.300 0.019 0.000 1.030 105 I CB 1.758 39.762 38.000 0.007 0.000 1.259 105 I HN 0.869 nan 8.210 nan 0.000 0.423 106 I N 5.454 126.072 120.570 0.080 0.000 2.493 106 I HA 0.359 4.529 4.170 -0.000 0.000 0.298 106 I C -0.753 175.436 176.117 0.120 0.000 0.998 106 I CA -0.664 60.675 61.300 0.066 0.000 1.137 106 I CB 1.664 39.639 38.000 -0.040 0.000 1.310 106 I HN 0.487 nan 8.210 nan 0.000 0.445 107 D N 5.652 126.095 120.400 0.071 0.000 2.456 107 D HA 0.073 4.713 4.640 -0.000 0.000 0.219 107 D C 0.169 176.505 176.300 0.060 0.000 1.126 107 D CA -0.283 53.759 54.000 0.070 0.000 0.890 107 D CB 0.538 41.340 40.800 0.002 0.000 1.025 107 D HN 0.364 nan 8.370 nan 0.000 0.511 108 Y N 2.465 122.761 120.300 -0.007 0.000 2.665 108 Y HA -0.009 4.541 4.550 -0.000 0.000 0.320 108 Y C 1.903 177.795 175.900 -0.013 0.000 1.204 108 Y CA 0.319 58.411 58.100 -0.014 0.000 1.315 108 Y CB 0.097 38.544 38.460 -0.022 0.000 1.033 108 Y HN 0.257 nan 8.280 nan 0.000 0.509 109 R N -1.021 119.535 120.500 0.094 0.000 2.365 109 R HA 0.081 4.421 4.340 -0.000 0.000 0.223 109 R C 1.615 177.934 176.300 0.032 0.000 0.899 109 R CA 1.127 57.262 56.100 0.059 0.000 1.059 109 R CB 0.004 30.332 30.300 0.047 0.000 1.086 109 R HN 0.343 nan 8.270 nan 0.000 0.522 110 T N -6.479 108.086 114.554 0.018 0.000 2.964 110 T HA 0.284 4.634 4.350 -0.000 0.000 0.250 110 T C 1.399 176.088 174.700 -0.017 0.000 0.982 110 T CA 0.437 62.547 62.100 0.017 0.000 0.959 110 T CB 0.766 69.662 68.868 0.047 0.000 1.141 110 T HN 0.122 nan 8.240 nan 0.000 0.494 111 G N 1.759 110.520 108.800 -0.065 0.000 2.195 111 G HA2 0.007 3.967 3.960 -0.000 0.000 0.246 111 G HA3 0.007 3.967 3.960 -0.000 0.000 0.246 111 G C 0.279 175.109 174.900 -0.117 0.000 0.984 111 G CA -0.075 44.946 45.100 -0.132 0.000 0.633 111 G HN 1.268 nan 8.290 nan 0.000 0.525 112 A N 0.210 123.004 122.820 -0.042 0.000 2.328 112 A HA 0.741 5.060 4.320 -0.000 0.000 0.284 112 A C 0.397 177.981 177.584 0.000 0.000 1.160 112 A CA 0.003 52.022 52.037 -0.029 0.000 0.818 112 A CB 1.276 20.311 19.000 0.057 0.000 1.087 112 A HN 1.072 nan 8.150 nan 0.000 0.504 113 V N 3.390 123.234 119.914 -0.117 0.000 2.509 113 V HA 0.296 4.416 4.120 -0.000 0.000 0.284 113 V C -0.436 175.522 176.094 -0.227 0.000 1.047 113 V CA -0.139 62.107 62.300 -0.090 0.000 0.952 113 V CB 0.887 32.645 31.823 -0.109 0.000 0.988 113 V HN 0.928 nan 8.190 nan 0.000 0.469 114 H N 4.476 123.500 119.070 -0.076 0.000 2.658 114 H HA 0.462 5.018 4.556 -0.000 0.000 0.337 114 H C -2.357 172.886 175.328 -0.142 0.000 1.009 114 H CA -1.556 54.439 56.048 -0.088 0.000 1.231 114 H CB 1.556 31.275 29.762 -0.071 0.000 1.508 114 H HN 0.468 nan 8.280 nan 0.000 0.517 115 P HA 0.161 nan 4.420 nan 0.000 0.275 115 P C -1.046 175.977 177.300 -0.462 0.000 1.271 115 P CA 0.210 63.105 63.100 -0.342 0.000 0.861 115 P CB 0.546 31.989 31.700 -0.427 0.000 1.071 116 A N 0.077 122.396 122.820 -0.835 0.000 2.171 116 A HA 0.421 4.741 4.320 -0.000 0.000 0.303 116 A C -1.431 175.853 177.584 -0.500 0.000 1.009 116 A CA -0.516 51.172 52.037 -0.581 0.000 1.015 116 A CB -0.831 18.026 19.000 -0.238 0.000 1.372 116 A HN 0.303 nan 8.150 nan 0.000 0.355 117 F N 0.661 120.619 119.950 0.013 0.000 2.449 117 F HA 0.668 5.195 4.527 -0.000 0.000 0.344 117 F C 0.282 176.086 175.800 0.007 0.000 1.180 117 F CA -0.860 57.144 58.000 0.006 0.000 1.209 117 F CB 0.910 39.908 39.000 -0.003 0.000 1.440 117 F HN 0.200 nan 8.300 nan 0.000 0.526 118 T N 0.154 114.796 114.554 0.147 0.000 2.893 118 T HA 0.560 4.909 4.350 -0.000 0.000 0.293 118 T C 1.048 175.787 174.700 0.064 0.000 1.027 118 T CA -0.273 61.888 62.100 0.102 0.000 0.988 118 T CB 2.152 71.062 68.868 0.069 0.000 1.043 118 T HN 0.444 nan 8.240 nan 0.000 0.461 119 A N 1.358 124.209 122.820 0.052 0.000 2.093 119 A HA -0.160 4.160 4.320 -0.000 0.000 0.222 119 A C 1.840 179.439 177.584 0.025 0.000 1.162 119 A CA 2.304 54.361 52.037 0.034 0.000 0.655 119 A CB -0.482 18.534 19.000 0.026 0.000 0.805 119 A HN 0.841 nan 8.150 nan 0.000 0.461 120 D N -0.657 119.758 120.400 0.025 0.000 2.214 120 D HA -0.079 4.561 4.640 -0.000 0.000 0.217 120 D C 1.424 177.731 176.300 0.013 0.000 0.973 120 D CA 1.057 55.067 54.000 0.016 0.000 0.880 120 D CB -0.191 40.618 40.800 0.015 0.000 1.031 120 D HN 0.297 nan 8.370 nan 0.000 0.468 121 D N 0.503 120.910 120.400 0.012 0.000 2.126 121 D HA -0.175 4.465 4.640 -0.000 0.000 0.190 121 D C 2.373 178.675 176.300 0.004 0.000 1.001 121 D CA 0.788 54.788 54.000 0.000 0.000 0.841 121 D CB -0.377 40.414 40.800 -0.014 0.000 0.949 121 D HN 0.293 nan 8.370 nan 0.000 0.446 122 L N 0.101 121.334 121.223 0.017 0.000 2.013 122 L HA -0.228 4.111 4.340 -0.000 0.000 0.212 122 L C 2.629 179.506 176.870 0.013 0.000 1.073 122 L CA 0.725 55.576 54.840 0.020 0.000 0.753 122 L CB -0.475 41.603 42.059 0.032 0.000 0.890 122 L HN 0.060 nan 8.230 nan 0.000 0.432 123 L N -0.384 120.846 121.223 0.011 0.000 2.083 123 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 123 L C 2.724 179.597 176.870 0.004 0.000 1.083 123 L CA 1.654 56.498 54.840 0.007 0.000 0.752 123 L CB -0.630 41.433 42.059 0.006 0.000 0.899 123 L HN 0.105 nan 8.230 nan 0.000 0.433 124 R N -1.328 119.174 120.500 0.003 0.000 2.096 124 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 124 R C 2.081 178.382 176.300 0.001 0.000 1.127 124 R CA 1.305 57.405 56.100 0.001 0.000 0.968 124 R CB -0.347 29.953 30.300 -0.001 0.000 0.861 124 R HN 0.401 nan 8.270 nan 0.000 0.440 125 A N -0.163 122.659 122.820 0.003 0.000 2.095 125 A HA 0.082 4.402 4.320 -0.000 0.000 0.212 125 A C 0.695 178.283 177.584 0.007 0.000 1.162 125 A CA 0.422 52.462 52.037 0.005 0.000 0.753 125 A CB 0.391 19.395 19.000 0.005 0.000 0.840 125 A HN 0.153 nan 8.150 nan 0.000 0.468 126 N N -0.461 118.243 118.700 0.007 0.000 2.679 126 N HA 0.187 4.927 4.740 -0.000 0.000 0.302 126 N C -2.452 173.059 175.510 0.003 0.000 1.941 126 N CA -0.959 52.094 53.050 0.006 0.000 0.875 126 N CB 1.086 39.578 38.487 0.008 0.000 1.278 126 N HN 0.015 nan 8.380 nan 0.000 0.490 127 P HA -0.185 nan 4.420 nan 0.000 0.218 127 P C 0.950 178.249 177.300 -0.003 0.000 1.154 127 P CA 1.465 64.564 63.100 -0.001 0.000 0.872 127 P CB 0.450 32.149 31.700 -0.002 0.000 0.790 128 E N -0.768 119.430 120.200 -0.004 0.000 2.253 128 E HA -0.209 4.141 4.350 -0.000 0.000 0.202 128 E C 1.861 178.457 176.600 -0.008 0.000 1.014 128 E CA 0.931 57.327 56.400 -0.007 0.000 0.823 128 E CB -1.202 28.493 29.700 -0.008 0.000 0.736 128 E HN 0.285 nan 8.360 nan 0.000 0.478 129 L N -0.122 121.097 121.223 -0.006 0.000 2.042 129 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 129 L C 2.170 179.036 176.870 -0.007 0.000 1.076 129 L CA 0.984 55.820 54.840 -0.007 0.000 0.749 129 L CB -0.482 41.575 42.059 -0.003 0.000 0.893 129 L HN 0.214 nan 8.230 nan 0.000 0.432 130 L N -0.160 121.060 121.223 -0.005 0.000 2.351 130 L HA -0.235 4.104 4.340 -0.000 0.000 0.220 130 L C 1.289 178.154 176.870 -0.007 0.000 1.127 130 L CA 0.844 55.681 54.840 -0.005 0.000 0.786 130 L CB -0.540 41.517 42.059 -0.004 0.000 0.914 130 L HN 0.405 nan 8.230 nan 0.000 0.443 131 D N -1.120 119.274 120.400 -0.008 0.000 2.369 131 D HA 0.124 4.764 4.640 -0.000 0.000 0.211 131 D C 1.966 178.259 176.300 -0.012 0.000 1.077 131 D CA 0.363 54.357 54.000 -0.010 0.000 0.842 131 D CB 0.626 41.420 40.800 -0.010 0.000 0.947 131 D HN 0.354 nan 8.370 nan 0.000 0.509 132 I N 0.267 120.829 120.570 -0.013 0.000 2.729 132 I HA 0.236 4.406 4.170 -0.000 0.000 0.256 132 I C 0.956 177.064 176.117 -0.016 0.000 1.115 132 I CA 0.282 61.573 61.300 -0.016 0.000 1.446 132 I CB 0.347 38.335 38.000 -0.019 0.000 1.176 132 I HN -0.104 nan 8.210 nan 0.000 0.446 133 A N 0.055 122.867 122.820 -0.014 0.000 2.540 133 A HA 0.437 4.757 4.320 -0.000 0.000 0.291 133 A C -1.425 176.152 177.584 -0.011 0.000 1.083 133 A CA -0.692 51.337 52.037 -0.014 0.000 0.650 133 A CB 0.758 19.747 19.000 -0.018 0.000 1.292 133 A HN 0.081 nan 8.150 nan 0.000 0.435 134 N N 0.884 119.578 118.700 -0.010 0.000 2.437 134 N HA 0.362 5.102 4.740 -0.000 0.000 0.243 134 N C -0.921 174.585 175.510 -0.007 0.000 1.041 134 N CA -0.110 52.935 53.050 -0.007 0.000 0.940 134 N CB 0.827 39.310 38.487 -0.007 0.000 1.133 134 N HN 0.473 nan 8.380 nan 0.000 0.506 135 I N 2.408 122.976 120.570 -0.004 0.000 2.634 135 I HA 0.067 4.237 4.170 -0.000 0.000 0.284 135 I C 0.683 176.801 176.117 0.002 0.000 1.124 135 I CA 0.265 61.564 61.300 -0.001 0.000 1.417 135 I CB 0.304 38.306 38.000 0.004 0.000 1.396 135 I HN 0.241 nan 8.210 nan 0.000 0.571 136 R N 3.944 124.445 120.500 0.002 0.000 2.539 136 R HA 0.590 4.930 4.340 -0.000 0.000 0.295 136 R C -0.478 175.828 176.300 0.010 0.000 1.138 136 R CA -0.524 55.579 56.100 0.006 0.000 0.936 136 R CB 1.715 32.015 30.300 -0.001 0.000 1.182 136 R HN 0.804 nan 8.270 nan 0.000 0.459 137 G N 3.746 112.560 108.800 0.023 0.000 3.418 137 G HA2 0.220 4.180 3.960 -0.000 0.000 0.325 137 G HA3 0.220 4.180 3.960 -0.000 0.000 0.325 137 G C -0.088 174.839 174.900 0.045 0.000 1.556 137 G CA -0.685 44.434 45.100 0.032 0.000 1.047 137 G HN 0.456 nan 8.290 nan 0.000 0.500 138 R N 0.598 121.113 120.500 0.025 0.000 2.519 138 R HA 0.793 5.133 4.340 -0.000 0.000 0.244 138 R C -0.022 176.262 176.300 -0.026 0.000 1.241 138 R CA -0.532 55.581 56.100 0.023 0.000 1.120 138 R CB 1.013 31.326 30.300 0.022 0.000 1.333 138 R HN 0.311 nan 8.270 nan 0.000 0.587 139 A N 0.883 123.660 122.820 -0.072 0.000 3.204 139 A HA 0.336 4.656 4.320 -0.000 0.000 0.327 139 A C 0.942 178.426 177.584 -0.166 0.000 0.998 139 A CA -0.830 51.059 52.037 -0.247 0.000 0.891 139 A CB 0.199 18.888 19.000 -0.517 0.000 1.061 139 A HN 0.574 nan 8.150 nan 0.000 0.478 140 V N 0.447 120.323 119.914 -0.063 0.000 2.279 140 V HA -0.353 3.767 4.120 -0.000 0.000 0.258 140 V C 1.175 177.435 176.094 0.277 0.000 1.078 140 V CA 3.066 65.442 62.300 0.126 0.000 1.096 140 V CB -1.724 30.226 31.823 0.211 0.000 0.740 140 V HN 1.099 nan 8.190 nan 0.000 0.465 141 F N -3.447 116.455 119.950 -0.080 0.000 3.360 141 F HA 0.655 5.182 4.527 -0.000 0.000 0.327 141 F C -0.680 175.031 175.800 -0.148 0.000 1.186 141 F CA -0.986 56.966 58.000 -0.080 0.000 0.903 141 F CB 1.597 40.588 39.000 -0.015 0.000 1.533 141 F HN -0.074 nan 8.300 nan 0.000 0.515 142 N N 0.947 119.670 118.700 0.038 0.000 2.655 142 N HA 0.432 5.172 4.740 -0.000 0.000 0.277 142 N C -2.291 173.179 175.510 -0.067 0.000 1.177 142 N CA -0.039 52.936 53.050 -0.125 0.000 0.882 142 N CB 1.661 40.084 38.487 -0.106 0.000 1.481 142 N HN 0.740 nan 8.380 nan 0.000 0.547 143 I N 3.151 123.643 120.570 -0.130 0.000 2.533 143 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 143 I C 0.365 176.396 176.117 -0.143 0.000 1.056 143 I CA -0.806 60.406 61.300 -0.148 0.000 1.057 143 I CB 2.457 40.304 38.000 -0.255 0.000 1.240 143 I HN 0.250 nan 8.210 nan 0.000 0.423 144 L N 3.961 125.124 121.223 -0.101 0.000 2.490 144 L HA 0.020 4.360 4.340 -0.000 0.000 0.274 144 L C 1.727 178.538 176.870 -0.098 0.000 1.201 144 L CA 0.353 55.143 54.840 -0.083 0.000 0.869 144 L CB 0.945 42.976 42.059 -0.047 0.000 1.123 144 L HN 0.795 nan 8.230 nan 0.000 0.484 145 S N 1.924 117.552 115.700 -0.120 0.000 2.407 145 S HA -0.221 4.249 4.470 -0.000 0.000 0.235 145 S C 1.525 176.124 174.600 -0.002 0.000 1.036 145 S CA 2.130 60.265 58.200 -0.109 0.000 1.013 145 S CB 0.014 63.187 63.200 -0.045 0.000 0.820 145 S HN 0.754 nan 8.310 nan 0.000 0.476 146 E N 1.630 121.828 120.200 -0.004 0.000 2.072 146 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 146 E C 1.543 178.140 176.600 -0.005 0.000 0.982 146 E CA 1.157 57.559 56.400 0.004 0.000 0.803 146 E CB -0.250 29.451 29.700 0.001 0.000 0.755 146 E HN 0.544 nan 8.360 nan 0.000 0.453 147 N N 0.475 119.167 118.700 -0.015 0.000 2.434 147 N HA 0.017 4.757 4.740 -0.000 0.000 0.196 147 N C 0.041 175.555 175.510 0.005 0.000 1.183 147 N CA 0.115 53.160 53.050 -0.009 0.000 0.849 147 N CB -0.024 38.450 38.487 -0.022 0.000 0.992 147 N HN 0.206 nan 8.380 nan 0.000 0.460 148 M N 1.755 121.366 119.600 0.019 0.000 2.238 148 M HA 0.050 4.530 4.480 -0.000 0.000 0.347 148 M C 0.128 176.462 176.300 0.058 0.000 1.173 148 M CA 0.168 55.517 55.300 0.083 0.000 1.147 148 M CB 0.564 33.262 32.600 0.163 0.000 1.547 148 M HN 0.112 nan 8.290 nan 0.000 0.455 149 K N 3.481 123.926 120.400 0.076 0.000 2.466 149 K HA 0.642 4.962 4.320 -0.000 0.000 0.260 149 K C -2.833 173.326 176.600 -0.736 0.000 1.011 149 K CA -1.704 54.442 56.287 -0.235 0.000 0.871 149 K CB 0.872 33.317 32.500 -0.093 0.000 1.404 149 K HN 0.195 nan 8.250 nan 0.000 0.450 150 P HA -0.333 nan 4.420 nan 0.000 0.217 150 P C 1.081 178.066 177.300 -0.526 0.000 1.158 150 P CA 1.979 64.298 63.100 -1.301 0.000 0.887 150 P CB 0.108 31.416 31.700 -0.653 0.000 0.792 151 E N -0.999 118.935 120.200 -0.443 0.000 2.114 151 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 151 E C 1.504 177.856 176.600 -0.414 0.000 1.008 151 E CA 1.388 57.526 56.400 -0.438 0.000 0.810 151 E CB -0.724 28.587 29.700 -0.649 0.000 0.739 151 E HN 0.333 nan 8.360 nan 0.000 0.456 152 Y N -1.344 118.884 120.300 -0.119 0.000 2.561 152 Y HA -0.108 4.442 4.550 -0.000 0.000 0.291 152 Y C 1.896 177.947 175.900 0.252 0.000 1.141 152 Y CA 0.041 58.145 58.100 0.007 0.000 1.303 152 Y CB -0.096 38.424 38.460 0.100 0.000 1.015 152 Y HN 0.193 nan 8.280 nan 0.000 0.547 153 W N -0.218 121.229 121.300 0.246 0.000 2.354 153 W HA -0.172 4.488 4.660 -0.000 0.000 0.315 153 W C 2.199 178.835 176.519 0.196 0.000 1.206 153 W CA 0.979 58.461 57.345 0.227 0.000 1.290 153 W CB -1.293 28.263 29.460 0.160 0.000 1.152 153 W HN -0.131 nan 8.180 nan 0.000 0.489 154 V N 0.944 121.081 119.914 0.371 0.000 2.214 154 V HA -0.326 3.793 4.120 -0.000 0.000 0.247 154 V C 2.386 178.586 176.094 0.177 0.000 1.051 154 V CA 2.365 64.796 62.300 0.220 0.000 1.003 154 V CB -1.251 30.636 31.823 0.107 0.000 0.635 154 V HN 0.035 nan 8.190 nan 0.000 0.447 155 E N 0.121 120.372 120.200 0.085 0.000 2.236 155 E HA -0.257 4.093 4.350 -0.000 0.000 0.205 155 E C 2.223 178.946 176.600 0.204 0.000 1.028 155 E CA 2.202 58.605 56.400 0.005 0.000 0.827 155 E CB -0.633 28.900 29.700 -0.278 0.000 0.735 155 E HN 0.700 nan 8.360 nan 0.000 0.470 156 T N 0.361 115.161 114.554 0.411 0.000 2.852 156 T HA 0.053 4.403 4.350 -0.000 0.000 0.256 156 T C 1.923 176.827 174.700 0.340 0.000 1.038 156 T CA 1.164 63.577 62.100 0.523 0.000 1.141 156 T CB -0.182 69.048 68.868 0.604 0.000 0.869 156 T HN 0.301 nan 8.240 nan 0.000 0.439 157 A N 2.048 125.047 122.820 0.299 0.000 1.948 157 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 157 A C 2.346 180.056 177.584 0.210 0.000 1.177 157 A CA 1.626 53.801 52.037 0.230 0.000 0.636 157 A CB -0.499 18.623 19.000 0.203 0.000 0.815 157 A HN 0.421 nan 8.150 nan 0.000 0.449 158 R N -0.746 119.864 120.500 0.184 0.000 2.075 158 R HA -0.009 4.331 4.340 -0.000 0.000 0.232 158 R C 2.537 178.968 176.300 0.219 0.000 1.126 158 R CA 1.142 57.339 56.100 0.160 0.000 0.963 158 R CB -0.474 29.884 30.300 0.097 0.000 0.858 158 R HN 0.504 nan 8.270 nan 0.000 0.435 159 A N 0.706 123.659 122.820 0.223 0.000 1.902 159 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 159 A C 2.346 180.026 177.584 0.161 0.000 1.181 159 A CA 1.395 53.559 52.037 0.212 0.000 0.623 159 A CB -0.506 18.669 19.000 0.293 0.000 0.818 159 A HN 0.116 nan 8.150 nan 0.000 0.443 160 V N -1.567 118.441 119.914 0.157 0.000 2.307 160 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 160 V C 2.305 178.459 176.094 0.099 0.000 1.045 160 V CA 1.945 64.295 62.300 0.084 0.000 1.024 160 V CB -1.029 30.824 31.823 0.050 0.000 0.651 160 V HN 0.705 nan 8.190 nan 0.000 0.449 161 Y N 1.830 122.156 120.300 0.043 0.000 2.139 161 Y HA -0.286 4.264 4.550 -0.000 0.000 0.282 161 Y C 2.190 178.108 175.900 0.031 0.000 1.179 161 Y CA 1.900 60.022 58.100 0.037 0.000 1.161 161 Y CB -0.870 37.621 38.460 0.051 0.000 0.970 161 Y HN 0.200 nan 8.280 nan 0.000 0.511 162 G N 0.044 108.918 108.800 0.123 0.000 2.604 162 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 162 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 162 G C 1.435 176.301 174.900 -0.057 0.000 1.265 162 G CA 1.077 46.197 45.100 0.033 0.000 0.804 162 G HN 0.393 nan 8.290 nan 0.000 0.579 163 E N 0.318 120.507 120.200 -0.018 0.000 2.136 163 E HA -0.224 4.126 4.350 -0.000 0.000 0.208 163 E C 2.360 178.916 176.600 -0.073 0.000 1.035 163 E CA 1.119 57.498 56.400 -0.035 0.000 0.838 163 E CB -0.579 29.106 29.700 -0.024 0.000 0.748 163 E HN 0.558 nan 8.360 nan 0.000 0.459 164 I N 0.524 121.033 120.570 -0.101 0.000 2.493 164 I HA -0.258 3.912 4.170 -0.000 0.000 0.254 164 I C 2.176 178.186 176.117 -0.178 0.000 1.160 164 I CA 1.238 62.462 61.300 -0.126 0.000 1.445 164 I CB 0.116 38.045 38.000 -0.119 0.000 1.086 164 I HN -0.044 nan 8.210 nan 0.000 0.433 165 K N 0.789 121.034 120.400 -0.258 0.000 2.243 165 K HA -0.062 4.258 4.320 -0.000 0.000 0.201 165 K C 0.944 177.461 176.600 -0.138 0.000 1.051 165 K CA 1.128 57.252 56.287 -0.272 0.000 0.970 165 K CB -0.013 32.228 32.500 -0.431 0.000 0.755 165 K HN 0.280 nan 8.250 nan 0.000 0.465 166 D N 0.774 121.115 120.400 -0.099 0.000 2.434 166 D HA 0.154 4.794 4.640 -0.000 0.000 0.232 166 D C -0.182 176.090 176.300 -0.046 0.000 1.166 166 D CA 0.642 54.609 54.000 -0.055 0.000 0.830 166 D CB -0.062 40.718 40.800 -0.033 0.000 0.960 166 D HN 0.376 nan 8.370 nan 0.000 0.497 167 G N 0.995 109.761 108.800 -0.057 0.000 2.623 167 G HA2 0.041 4.001 3.960 -0.000 0.000 0.281 167 G HA3 0.041 4.001 3.960 -0.000 0.000 0.281 167 G C -0.166 174.710 174.900 -0.040 0.000 1.087 167 G CA -0.171 44.903 45.100 -0.044 0.000 1.244 167 G HN 0.533 nan 8.290 nan 0.000 0.544 168 A N 1.207 123.998 122.820 -0.048 0.000 2.353 168 A HA 0.737 5.057 4.320 -0.000 0.000 0.299 168 A C 0.718 178.277 177.584 -0.043 0.000 1.089 168 A CA -0.053 51.958 52.037 -0.043 0.000 0.736 168 A CB 1.022 19.993 19.000 -0.048 0.000 1.195 168 A HN 0.229 nan 8.150 nan 0.000 0.447 169 D N 1.645 122.023 120.400 -0.035 0.000 2.350 169 D HA 0.164 4.804 4.640 -0.000 0.000 0.216 169 D C 0.872 177.149 176.300 -0.037 0.000 0.968 169 D CA 1.977 55.957 54.000 -0.032 0.000 0.894 169 D CB 0.488 41.272 40.800 -0.026 0.000 0.909 169 D HN 0.842 nan 8.370 nan 0.000 0.520 170 G N -0.876 107.898 108.800 -0.044 0.000 2.579 170 G HA2 0.427 4.387 3.960 -0.000 0.000 0.292 170 G HA3 0.427 4.387 3.960 -0.000 0.000 0.292 170 G C -1.830 173.032 174.900 -0.064 0.000 1.484 170 G CA -0.493 44.574 45.100 -0.054 0.000 0.813 170 G HN -0.051 nan 8.290 nan 0.000 0.515 171 V N 0.477 120.341 119.914 -0.084 0.000 2.638 171 V HA 0.640 4.760 4.120 -0.000 0.000 0.306 171 V C -0.507 175.500 176.094 -0.145 0.000 1.052 171 V CA -0.703 61.536 62.300 -0.102 0.000 0.885 171 V CB 1.893 33.653 31.823 -0.105 0.000 0.999 171 V HN 0.688 nan 8.190 nan 0.000 0.424 172 V N 5.745 125.581 119.914 -0.131 0.000 2.417 172 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 172 V C -0.315 175.675 176.094 -0.173 0.000 1.024 172 V CA -0.524 61.686 62.300 -0.151 0.000 0.861 172 V CB 2.128 33.902 31.823 -0.081 0.000 0.985 172 V HN 0.608 nan 8.190 nan 0.000 0.436 173 V N 4.745 124.487 119.914 -0.286 0.000 2.350 173 V HA 0.521 4.641 4.120 -0.000 0.000 0.276 173 V C 0.646 176.748 176.094 0.014 0.000 1.028 173 V CA -0.559 61.615 62.300 -0.210 0.000 0.860 173 V CB 1.542 33.074 31.823 -0.486 0.000 0.990 173 V HN 0.947 nan 8.190 nan 0.000 0.453 174 A N 4.115 126.957 122.820 0.038 0.000 2.805 174 A HA 0.415 4.735 4.320 -0.000 0.000 0.301 174 A C -0.087 177.579 177.584 0.138 0.000 1.557 174 A CA 0.013 52.105 52.037 0.091 0.000 1.254 174 A CB -0.739 18.297 19.000 0.061 0.000 1.114 174 A HN 0.968 nan 8.150 nan 0.000 0.553 175 H N 1.093 120.245 119.070 0.136 0.000 2.544 175 H HA 0.601 5.157 4.556 -0.000 0.000 0.342 175 H C 0.856 176.255 175.328 0.118 0.000 1.185 175 H CA 0.672 56.805 56.048 0.142 0.000 1.264 175 H CB 1.433 31.349 29.762 0.256 0.000 1.607 175 H HN 0.593 nan 8.280 nan 0.000 0.550 176 G N 0.451 109.122 108.800 -0.214 0.000 2.476 176 G HA2 0.166 4.126 3.960 -0.000 0.000 0.269 176 G HA3 0.166 4.126 3.960 -0.000 0.000 0.269 176 G C 0.759 175.795 174.900 0.227 0.000 1.195 176 G CA 0.064 45.153 45.100 -0.019 0.000 0.843 176 G HN 0.808 nan 8.290 nan 0.000 0.545 177 T N 0.962 115.677 114.554 0.269 0.000 2.643 177 T HA -0.176 4.174 4.350 -0.000 0.000 0.264 177 T C 1.648 176.629 174.700 0.469 0.000 1.045 177 T CA 1.740 64.108 62.100 0.448 0.000 1.155 177 T CB -0.520 68.582 68.868 0.391 0.000 0.863 177 T HN 0.458 nan 8.240 nan 0.000 0.420 178 D N 1.155 121.728 120.400 0.288 0.000 2.248 178 D HA -0.137 4.503 4.640 -0.000 0.000 0.189 178 D C 1.952 178.460 176.300 0.347 0.000 1.011 178 D CA 2.139 56.293 54.000 0.257 0.000 0.868 178 D CB -0.500 40.388 40.800 0.146 0.000 0.931 178 D HN 0.432 nan 8.370 nan 0.000 0.449 179 T N -0.975 113.772 114.554 0.321 0.000 3.010 179 T HA 0.176 4.526 4.350 -0.000 0.000 0.257 179 T C 1.468 176.334 174.700 0.278 0.000 1.020 179 T CA -0.172 62.086 62.100 0.263 0.000 0.938 179 T CB 0.061 69.066 68.868 0.229 0.000 1.049 179 T HN 0.098 nan 8.240 nan 0.000 0.522 180 M N 2.046 121.923 119.600 0.461 0.000 2.152 180 M HA -0.310 4.170 4.480 -0.000 0.000 0.251 180 M C 2.376 178.644 176.300 -0.054 0.000 1.080 180 M CA 2.175 57.572 55.300 0.162 0.000 1.079 180 M CB -0.232 32.575 32.600 0.346 0.000 1.317 180 M HN 0.487 nan 8.290 nan 0.000 0.404 181 H N -1.890 117.296 119.070 0.192 0.000 2.353 181 H HA -0.185 4.370 4.556 -0.000 0.000 0.300 181 H C 1.802 177.085 175.328 -0.075 0.000 1.090 181 H CA 1.966 58.037 56.048 0.039 0.000 1.327 181 H CB -1.662 28.157 29.762 0.096 0.000 1.383 181 H HN 0.505 nan 8.280 nan 0.000 0.508 182 Y N 2.131 122.204 120.300 -0.378 0.000 2.097 182 Y HA -0.215 4.335 4.550 -0.000 0.000 0.282 182 Y C 3.136 178.817 175.900 -0.366 0.000 1.152 182 Y CA 2.151 60.126 58.100 -0.207 0.000 1.136 182 Y CB -0.707 37.788 38.460 0.058 0.000 0.975 182 Y HN 0.225 nan 8.280 nan 0.000 0.498 183 T N -0.504 113.950 114.554 -0.167 0.000 2.652 183 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 183 T C 2.188 176.523 174.700 -0.608 0.000 1.039 183 T CA 1.956 63.814 62.100 -0.404 0.000 1.153 183 T CB -0.763 67.770 68.868 -0.559 0.000 0.863 183 T HN 0.558 nan 8.240 nan 0.000 0.428 184 S N 2.219 117.433 115.700 -0.809 0.000 2.383 184 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 184 S C 2.381 176.801 174.600 -0.300 0.000 1.030 184 S CA 1.137 58.970 58.200 -0.613 0.000 1.002 184 S CB -0.756 62.179 63.200 -0.441 0.000 0.829 184 S HN 0.538 nan 8.310 nan 0.000 0.467 185 A N 2.845 125.483 122.820 -0.302 0.000 1.851 185 A HA 0.181 4.501 4.320 -0.000 0.000 0.216 185 A C 2.661 180.126 177.584 -0.198 0.000 1.195 185 A CA 2.340 54.236 52.037 -0.236 0.000 0.622 185 A CB -1.791 17.119 19.000 -0.149 0.000 0.831 185 A HN 1.003 nan 8.150 nan 0.000 0.444 186 A N -0.426 122.177 122.820 -0.362 0.000 1.870 186 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 186 A C 2.088 179.608 177.584 -0.106 0.000 1.224 186 A CA 1.951 53.790 52.037 -0.329 0.000 0.650 186 A CB -0.941 17.624 19.000 -0.725 0.000 0.836 186 A HN 0.475 nan 8.150 nan 0.000 0.454 187 L N 0.165 121.356 121.223 -0.054 0.000 2.197 187 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 187 L C 2.648 179.482 176.870 -0.059 0.000 1.095 187 L CA 2.326 57.200 54.840 0.057 0.000 0.764 187 L CB -1.340 40.880 42.059 0.268 0.000 0.897 187 L HN 0.460 nan 8.230 nan 0.000 0.436 188 S N -0.658 114.921 115.700 -0.200 0.000 2.355 188 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 188 S C 1.728 176.039 174.600 -0.481 0.000 1.031 188 S CA 1.106 59.083 58.200 -0.372 0.000 0.993 188 S CB -0.246 62.594 63.200 -0.599 0.000 0.859 188 S HN 0.372 nan 8.310 nan 0.000 0.453 189 F N 1.255 120.928 119.950 -0.461 0.000 2.234 189 F HA 0.136 4.663 4.527 -0.000 0.000 0.296 189 F C 2.284 177.559 175.800 -0.875 0.000 1.089 189 F CA 0.678 58.158 58.000 -0.868 0.000 1.343 189 F CB -0.428 37.844 39.000 -1.213 0.000 1.040 189 F HN 0.106 nan 8.300 nan 0.000 0.498 190 M N -0.697 118.726 119.600 -0.295 0.000 2.506 190 M HA 0.084 4.564 4.480 -0.000 0.000 0.260 190 M C -0.233 176.087 176.300 0.033 0.000 1.104 190 M CA 0.530 55.812 55.300 -0.030 0.000 1.112 190 M CB 0.232 32.904 32.600 0.121 0.000 1.401 190 M HN 0.020 nan 8.290 nan 0.000 0.473 191 L N 0.634 121.849 121.223 -0.014 0.000 2.342 191 L HA 0.517 4.857 4.340 -0.000 0.000 0.271 191 L C -0.821 176.051 176.870 0.003 0.000 1.008 191 L CA -0.392 54.471 54.840 0.039 0.000 0.818 191 L CB 1.349 43.444 42.059 0.060 0.000 1.296 191 L HN 0.003 nan 8.230 nan 0.000 0.427 192 R N 2.366 122.894 120.500 0.046 0.000 2.513 192 R HA 0.607 4.947 4.340 -0.000 0.000 0.301 192 R C -0.961 175.362 176.300 0.038 0.000 0.968 192 R CA -0.652 55.464 56.100 0.026 0.000 0.872 192 R CB 1.411 31.740 30.300 0.047 0.000 1.177 192 R HN 0.627 nan 8.270 nan 0.000 0.444 193 T N 2.554 117.116 114.554 0.013 0.000 2.912 193 T HA 0.488 4.838 4.350 -0.000 0.000 0.299 193 T C -2.093 172.608 174.700 0.003 0.000 1.052 193 T CA -1.848 60.258 62.100 0.009 0.000 0.996 193 T CB 1.846 70.713 68.868 -0.002 0.000 1.070 193 T HN 0.288 nan 8.240 nan 0.000 0.465 194 P HA 0.252 nan 4.420 nan 0.000 0.245 194 P C 0.153 177.449 177.300 -0.007 0.000 1.199 194 P CA 0.099 63.197 63.100 -0.004 0.000 0.807 194 P CB 0.683 32.377 31.700 -0.010 0.000 1.002 195 V N 1.002 120.907 119.914 -0.016 0.000 3.001 195 V HA 0.449 4.568 4.120 -0.000 0.000 0.314 195 V C -2.526 173.551 176.094 -0.029 0.000 1.099 195 V CA -2.639 59.647 62.300 -0.023 0.000 0.989 195 V CB 2.670 34.471 31.823 -0.036 0.000 1.040 195 V HN -0.166 nan 8.190 nan 0.000 0.434 196 P HA 0.298 nan 4.420 nan 0.000 0.275 196 P C -1.455 175.800 177.300 -0.074 0.000 1.228 196 P CA -0.051 63.019 63.100 -0.049 0.000 0.786 196 P CB 0.627 32.295 31.700 -0.053 0.000 0.927 197 V N 3.103 122.962 119.914 -0.092 0.000 2.445 197 V HA 0.223 4.343 4.120 -0.000 0.000 0.283 197 V C -0.303 175.679 176.094 -0.187 0.000 1.014 197 V CA -0.627 61.576 62.300 -0.161 0.000 0.852 197 V CB 1.732 33.458 31.823 -0.161 0.000 1.021 197 V HN 0.177 nan 8.190 nan 0.000 0.435 198 V N 5.098 124.894 119.914 -0.196 0.000 2.347 198 V HA 0.492 4.612 4.120 -0.000 0.000 0.280 198 V C -0.232 175.763 176.094 -0.166 0.000 1.021 198 V CA -0.355 61.867 62.300 -0.129 0.000 0.847 198 V CB 1.219 32.995 31.823 -0.078 0.000 0.990 198 V HN 0.625 nan 8.190 nan 0.000 0.444 199 F N 3.131 123.049 119.950 -0.052 0.000 2.399 199 F HA 0.622 5.149 4.527 -0.000 0.000 0.342 199 F C 0.958 176.723 175.800 -0.059 0.000 1.106 199 F CA 0.500 58.470 58.000 -0.049 0.000 1.196 199 F CB 1.529 40.479 39.000 -0.083 0.000 1.163 199 F HN 0.462 nan 8.300 nan 0.000 0.547 200 T N 0.325 114.985 114.554 0.176 0.000 2.739 200 T HA 0.792 5.142 4.350 -0.000 0.000 0.303 200 T C -0.449 174.324 174.700 0.122 0.000 1.389 200 T CA -0.590 61.562 62.100 0.086 0.000 1.001 200 T CB 1.876 70.774 68.868 0.050 0.000 1.436 200 T HN 0.931 nan 8.240 nan 0.000 0.500 201 G N -0.394 108.466 108.800 0.100 0.000 2.341 201 G HA2 0.700 4.660 3.960 -0.000 0.000 0.299 201 G HA3 0.700 4.660 3.960 -0.000 0.000 0.299 201 G C -2.118 172.856 174.900 0.123 0.000 1.274 201 G CA 0.021 45.195 45.100 0.123 0.000 0.853 201 G HN 1.050 nan 8.290 nan 0.000 0.493 202 A N -1.143 121.750 122.820 0.123 0.000 2.475 202 A HA 0.733 5.053 4.320 -0.000 0.000 0.301 202 A C 0.385 178.037 177.584 0.114 0.000 1.059 202 A CA -0.296 51.808 52.037 0.112 0.000 0.710 202 A CB 1.976 21.025 19.000 0.081 0.000 1.288 202 A HN 0.424 nan 8.150 nan 0.000 0.408 203 Q N 0.211 120.071 119.800 0.100 0.000 2.212 203 Q HA 0.062 4.402 4.340 -0.000 0.000 0.199 203 Q C -0.020 176.010 176.000 0.050 0.000 0.950 203 Q CA 0.911 56.769 55.803 0.091 0.000 0.863 203 Q CB 0.196 28.982 28.738 0.079 0.000 0.944 203 Q HN 0.568 nan 8.270 nan 0.000 0.465 204 R N 1.577 122.094 120.500 0.027 0.000 2.229 204 R HA 0.294 4.634 4.340 -0.000 0.000 0.332 204 R C -0.201 176.110 176.300 0.018 0.000 0.989 204 R CA -0.247 55.861 56.100 0.013 0.000 0.842 204 R CB 1.056 31.352 30.300 -0.007 0.000 1.119 204 R HN 0.031 nan 8.270 nan 0.000 0.456 205 S N 1.191 116.899 115.700 0.013 0.000 2.631 205 S HA -0.163 4.306 4.470 -0.000 0.000 0.311 205 S C 1.526 176.132 174.600 0.009 0.000 1.254 205 S CA 0.586 58.790 58.200 0.007 0.000 1.039 205 S CB 0.266 63.461 63.200 -0.009 0.000 0.753 205 S HN 0.740 nan 8.310 nan 0.000 0.494 206 S N 0.890 116.596 115.700 0.010 0.000 2.481 206 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 206 S C 1.301 175.904 174.600 0.004 0.000 0.996 206 S CA 0.756 58.963 58.200 0.012 0.000 0.942 206 S CB -0.341 62.867 63.200 0.012 0.000 0.768 206 S HN 0.871 nan 8.310 nan 0.000 0.520 207 D N 1.421 121.817 120.400 -0.007 0.000 2.312 207 D HA -0.110 4.530 4.640 -0.000 0.000 0.211 207 D C 0.593 176.895 176.300 0.004 0.000 0.964 207 D CA 0.234 54.229 54.000 -0.008 0.000 0.877 207 D CB -0.382 40.400 40.800 -0.031 0.000 0.924 207 D HN 0.431 nan 8.370 nan 0.000 0.515 208 R N 0.914 121.415 120.500 0.002 0.000 2.490 208 R HA 0.245 4.585 4.340 -0.000 0.000 0.280 208 R C -1.716 174.594 176.300 0.017 0.000 1.077 208 R CA -1.334 54.770 56.100 0.007 0.000 1.065 208 R CB 0.442 30.742 30.300 0.000 0.000 1.003 208 R HN -0.051 nan 8.270 nan 0.000 0.470 209 P HA -0.123 nan 4.420 nan 0.000 0.226 209 P C 0.661 177.972 177.300 0.018 0.000 1.153 209 P CA 1.068 64.182 63.100 0.023 0.000 0.777 209 P CB 0.341 32.056 31.700 0.026 0.000 0.794 210 S N -2.812 112.895 115.700 0.012 0.000 2.517 210 S HA 0.076 4.545 4.470 -0.000 0.000 0.214 210 S C 1.048 175.650 174.600 0.004 0.000 0.991 210 S CA -0.286 57.918 58.200 0.007 0.000 0.906 210 S CB -0.919 62.280 63.200 -0.002 0.000 0.789 210 S HN 0.058 nan 8.310 nan 0.000 0.513 211 S N 3.052 118.758 115.700 0.009 0.000 2.643 211 S HA -0.082 4.388 4.470 -0.000 0.000 0.310 211 S C 0.862 175.479 174.600 0.027 0.000 1.253 211 S CA 0.419 58.627 58.200 0.013 0.000 1.047 211 S CB 0.162 63.376 63.200 0.022 0.000 0.767 211 S HN 0.581 nan 8.310 nan 0.000 0.498 212 D N 3.788 124.197 120.400 0.015 0.000 2.349 212 D HA 0.097 4.737 4.640 -0.000 0.000 0.224 212 D C 1.734 178.136 176.300 0.169 0.000 1.029 212 D CA 0.728 54.771 54.000 0.073 0.000 0.879 212 D CB -0.660 40.040 40.800 -0.166 0.000 0.906 212 D HN 0.534 nan 8.370 nan 0.000 0.528 213 A N 1.102 123.981 122.820 0.098 0.000 1.883 213 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 213 A C 2.355 179.987 177.584 0.081 0.000 1.186 213 A CA 2.134 54.224 52.037 0.088 0.000 0.624 213 A CB -0.960 18.077 19.000 0.061 0.000 0.822 213 A HN 0.313 nan 8.150 nan 0.000 0.444 214 S N -0.834 114.908 115.700 0.071 0.000 2.359 214 S HA -0.192 4.278 4.470 -0.000 0.000 0.222 214 S C 1.949 176.574 174.600 0.041 0.000 1.038 214 S CA 1.816 60.045 58.200 0.050 0.000 1.051 214 S CB -0.482 62.743 63.200 0.042 0.000 0.944 214 S HN 0.488 nan 8.310 nan 0.000 0.433 215 L N 2.384 123.642 121.223 0.058 0.000 2.093 215 L HA 0.001 4.340 4.340 -0.000 0.000 0.208 215 L C 1.879 178.719 176.870 -0.051 0.000 1.085 215 L CA 1.798 56.625 54.840 -0.022 0.000 0.755 215 L CB -1.040 40.957 42.059 -0.102 0.000 0.904 215 L HN 0.268 nan 8.230 nan 0.000 0.435 216 N N -0.471 118.244 118.700 0.026 0.000 2.120 216 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 216 N C 1.764 177.279 175.510 0.009 0.000 1.024 216 N CA 1.665 54.730 53.050 0.026 0.000 0.852 216 N CB -0.359 38.193 38.487 0.109 0.000 1.003 216 N HN 0.351 nan 8.380 nan 0.000 0.424 217 I N 1.745 122.328 120.570 0.021 0.000 2.162 217 I HA -0.198 3.971 4.170 -0.000 0.000 0.238 217 I C 1.969 178.081 176.117 -0.007 0.000 1.076 217 I CA 1.313 62.620 61.300 0.012 0.000 1.353 217 I CB -0.604 37.410 38.000 0.024 0.000 1.063 217 I HN 0.260 nan 8.210 nan 0.000 0.408 218 Q N -0.986 118.807 119.800 -0.011 0.000 2.541 218 Q HA -0.116 4.224 4.340 -0.000 0.000 0.215 218 Q C 1.911 177.889 176.000 -0.036 0.000 0.977 218 Q CA 1.026 56.816 55.803 -0.021 0.000 0.934 218 Q CB -0.640 28.087 28.738 -0.017 0.000 0.988 218 Q HN 0.497 nan 8.270 nan 0.000 0.521 219 C N -0.363 118.909 119.300 -0.047 0.000 2.700 219 C HA 0.168 4.628 4.460 -0.000 0.000 0.297 219 C C 2.532 177.488 174.990 -0.057 0.000 1.293 219 C CA 0.407 59.387 59.018 -0.064 0.000 1.756 219 C CB -0.045 27.639 27.740 -0.094 0.000 2.210 219 C HN 0.614 nan 8.230 nan 0.000 0.553 220 S N 0.895 116.568 115.700 -0.044 0.000 2.371 220 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 220 S C 1.863 176.435 174.600 -0.046 0.000 1.029 220 S CA 1.214 59.388 58.200 -0.043 0.000 0.978 220 S CB -0.272 62.910 63.200 -0.029 0.000 0.833 220 S HN 0.446 nan 8.310 nan 0.000 0.466 221 V N 2.369 122.260 119.914 -0.037 0.000 2.295 221 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 221 V C 2.740 178.810 176.094 -0.039 0.000 1.049 221 V CA 1.534 63.813 62.300 -0.035 0.000 1.024 221 V CB -0.617 31.191 31.823 -0.026 0.000 0.648 221 V HN 0.275 nan 8.190 nan 0.000 0.447 222 R N 0.507 120.982 120.500 -0.041 0.000 2.094 222 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 222 R C 2.326 178.596 176.300 -0.050 0.000 1.137 222 R CA 2.138 58.212 56.100 -0.043 0.000 0.943 222 R CB -1.167 29.105 30.300 -0.047 0.000 0.850 222 R HN 0.519 nan 8.270 nan 0.000 0.433 223 A N 0.369 123.153 122.820 -0.058 0.000 1.902 223 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 223 A C 2.262 179.808 177.584 -0.064 0.000 1.181 223 A CA 1.861 53.857 52.037 -0.068 0.000 0.623 223 A CB -0.735 18.221 19.000 -0.074 0.000 0.818 223 A HN 0.414 nan 8.150 nan 0.000 0.443 224 A N -1.399 121.386 122.820 -0.059 0.000 2.186 224 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 224 A C 2.078 179.634 177.584 -0.048 0.000 1.159 224 A CA 2.111 54.114 52.037 -0.058 0.000 0.680 224 A CB -0.815 18.151 19.000 -0.058 0.000 0.787 224 A HN 0.432 nan 8.150 nan 0.000 0.467 225 T N -1.130 113.397 114.554 -0.044 0.000 3.010 225 T HA 0.093 4.443 4.350 -0.000 0.000 0.252 225 T C 1.301 175.981 174.700 -0.034 0.000 1.047 225 T CA 0.715 62.794 62.100 -0.035 0.000 1.140 225 T CB -0.130 68.719 68.868 -0.032 0.000 0.885 225 T HN 0.498 nan 8.240 nan 0.000 0.464 226 S N 1.088 116.761 115.700 -0.045 0.000 2.587 226 S HA -0.092 4.378 4.470 -0.000 0.000 0.257 226 S C 1.132 175.713 174.600 -0.030 0.000 1.397 226 S CA 0.075 58.245 58.200 -0.051 0.000 0.983 226 S CB 0.284 63.431 63.200 -0.089 0.000 0.885 226 S HN 0.221 nan 8.310 nan 0.000 0.556 227 E N 0.621 120.812 120.200 -0.015 0.000 2.489 227 E HA 0.205 4.555 4.350 -0.000 0.000 0.193 227 E C -0.093 176.573 176.600 0.110 0.000 1.057 227 E CA 0.152 56.589 56.400 0.062 0.000 0.866 227 E CB -0.219 29.560 29.700 0.131 0.000 0.916 227 E HN 0.551 nan 8.360 nan 0.000 0.500 228 I N 1.811 122.350 120.570 -0.052 0.000 2.329 228 I HA 0.115 4.284 4.170 -0.000 0.000 0.295 228 I C 0.283 176.402 176.117 0.004 0.000 1.109 228 I CA -0.384 60.865 61.300 -0.084 0.000 1.297 228 I CB 0.622 38.449 38.000 -0.289 0.000 1.433 228 I HN -0.151 nan 8.210 nan 0.000 0.509 229 A N 7.023 129.889 122.820 0.077 0.000 3.079 229 A HA 0.546 4.866 4.320 -0.000 0.000 0.315 229 A C -0.031 177.564 177.584 0.019 0.000 1.334 229 A CA -0.317 51.738 52.037 0.031 0.000 1.048 229 A CB -0.094 18.926 19.000 0.033 0.000 1.156 229 A HN 0.770 nan 8.150 nan 0.000 0.523 230 E N -0.316 119.882 120.200 -0.003 0.000 2.446 230 E HA 0.430 4.780 4.350 -0.000 0.000 0.276 230 E C -1.237 175.346 176.600 -0.028 0.000 0.969 230 E CA -1.081 55.307 56.400 -0.020 0.000 0.800 230 E CB 2.022 31.713 29.700 -0.016 0.000 1.341 230 E HN 0.128 nan 8.360 nan 0.000 0.460 231 V N 1.973 121.868 119.914 -0.031 0.000 2.455 231 V HA 0.263 4.383 4.120 -0.000 0.000 0.273 231 V C 0.233 176.352 176.094 0.042 0.000 1.045 231 V CA 0.281 62.592 62.300 0.019 0.000 0.976 231 V CB 0.278 32.132 31.823 0.051 0.000 0.993 231 V HN 0.815 nan 8.190 nan 0.000 0.475 232 T N 2.139 116.739 114.554 0.078 0.000 2.838 232 T HA 0.775 5.125 4.350 -0.000 0.000 0.292 232 T C -0.911 173.878 174.700 0.148 0.000 1.113 232 T CA -0.816 61.331 62.100 0.078 0.000 1.008 232 T CB 1.986 70.860 68.868 0.011 0.000 1.259 232 T HN 0.209 nan 8.240 nan 0.000 0.520 233 V N 0.625 120.603 119.914 0.107 0.000 2.487 233 V HA 0.590 4.710 4.120 -0.000 0.000 0.298 233 V C -0.383 175.749 176.094 0.064 0.000 1.028 233 V CA -0.886 61.460 62.300 0.077 0.000 0.860 233 V CB 1.209 33.031 31.823 -0.002 0.000 0.991 233 V HN 1.245 nan 8.190 nan 0.000 0.427 234 C N 8.401 127.707 119.300 0.010 0.000 2.316 234 C HA 0.847 5.307 4.460 -0.000 0.000 0.324 234 C C -0.436 174.552 174.990 -0.004 0.000 1.226 234 C CA -0.368 58.640 59.018 -0.016 0.000 1.450 234 C CB -0.170 27.547 27.740 -0.039 0.000 2.123 234 C HN 0.868 nan 8.230 nan 0.000 0.454 235 M N 3.009 122.637 119.600 0.048 0.000 2.744 235 M HA 0.390 4.870 4.480 -0.000 0.000 0.283 235 M C -0.400 175.972 176.300 0.120 0.000 1.275 235 M CA -0.545 54.824 55.300 0.115 0.000 0.796 235 M CB 0.836 33.542 32.600 0.177 0.000 1.739 235 M HN 0.714 nan 8.290 nan 0.000 0.454 236 H N 0.065 119.171 119.070 0.061 0.000 3.016 236 H HA 0.210 4.765 4.556 -0.000 0.000 0.345 236 H C 0.772 176.093 175.328 -0.010 0.000 1.066 236 H CA 1.219 57.271 56.048 0.007 0.000 1.390 236 H CB 0.583 30.356 29.762 0.018 0.000 1.344 236 H HN 0.727 nan 8.280 nan 0.000 0.605 237 A N 2.263 125.033 122.820 -0.083 0.000 2.267 237 A HA 0.191 4.511 4.320 -0.000 0.000 0.213 237 A C 0.872 178.400 177.584 -0.094 0.000 1.192 237 A CA 0.973 52.830 52.037 -0.300 0.000 0.851 237 A CB 0.449 18.828 19.000 -1.036 0.000 0.881 237 A HN 0.622 nan 8.150 nan 0.000 0.494 238 T N -2.852 111.710 114.554 0.012 0.000 2.661 238 T HA 0.361 4.711 4.350 -0.000 0.000 0.305 238 T C 0.205 174.939 174.700 0.058 0.000 1.441 238 T CA -0.413 61.700 62.100 0.022 0.000 0.999 238 T CB 0.526 69.389 68.868 -0.009 0.000 1.650 238 T HN 0.071 nan 8.240 nan 0.000 0.489 239 M N 0.964 120.569 119.600 0.010 0.000 2.619 239 M HA 0.151 4.631 4.480 -0.000 0.000 0.251 239 M C -0.076 176.235 176.300 0.019 0.000 1.106 239 M CA 0.604 55.893 55.300 -0.018 0.000 1.086 239 M CB -0.129 32.447 32.600 -0.040 0.000 1.465 239 M HN 0.378 nan 8.290 nan 0.000 0.506 240 D N 1.280 121.714 120.400 0.056 0.000 2.304 240 D HA 0.068 4.708 4.640 -0.000 0.000 0.247 240 D C -0.344 176.048 176.300 0.152 0.000 1.089 240 D CA 0.080 54.119 54.000 0.066 0.000 0.910 240 D CB 0.950 41.767 40.800 0.028 0.000 1.199 240 D HN 0.006 nan 8.370 nan 0.000 0.426 241 D N 2.015 122.487 120.400 0.120 0.000 2.845 241 D HA 0.144 4.784 4.640 -0.000 0.000 0.235 241 D C 0.847 177.162 176.300 0.026 0.000 1.158 241 D CA 0.122 54.211 54.000 0.148 0.000 0.990 241 D CB 0.410 41.285 40.800 0.125 0.000 1.094 241 D HN 0.280 nan 8.370 nan 0.000 0.486 242 L N -1.299 119.911 121.223 -0.022 0.000 2.666 242 L HA 0.171 4.511 4.340 -0.000 0.000 0.184 242 L C 0.914 177.715 176.870 -0.114 0.000 1.092 242 L CA 0.178 54.984 54.840 -0.057 0.000 0.857 242 L CB 0.172 42.209 42.059 -0.036 0.000 1.281 242 L HN -0.155 nan 8.230 nan 0.000 0.489 243 S N -1.684 113.925 115.700 -0.152 0.000 2.715 243 S HA 0.592 5.062 4.470 -0.000 0.000 0.307 243 S C -1.161 173.269 174.600 -0.282 0.000 1.119 243 S CA -0.489 57.595 58.200 -0.194 0.000 0.937 243 S CB 2.540 65.639 63.200 -0.169 0.000 1.150 243 S HN 0.127 nan 8.310 nan 0.000 0.521 244 C N 1.680 120.832 119.300 -0.246 0.000 2.712 244 C HA 0.612 5.072 4.460 -0.000 0.000 0.308 244 C C -0.961 173.928 174.990 -0.168 0.000 1.201 244 C CA -0.714 58.168 59.018 -0.226 0.000 1.554 244 C CB 1.041 28.670 27.740 -0.185 0.000 2.117 244 C HN 0.824 nan 8.230 nan 0.000 0.480 245 H N 1.778 120.733 119.070 -0.192 0.000 2.458 245 H HA 0.520 5.076 4.556 -0.000 0.000 0.330 245 H C -0.610 174.404 175.328 -0.523 0.000 1.111 245 H CA -0.466 55.364 56.048 -0.363 0.000 1.245 245 H CB 1.572 31.046 29.762 -0.480 0.000 1.456 245 H HN 0.437 nan 8.280 nan 0.000 0.488 246 L N 5.675 126.739 121.223 -0.264 0.000 2.255 246 L HA 0.183 4.522 4.340 -0.000 0.000 0.289 246 L C -0.414 176.296 176.870 -0.267 0.000 1.046 246 L CA -0.245 54.459 54.840 -0.226 0.000 0.816 246 L CB -0.098 41.874 42.059 -0.145 0.000 1.197 246 L HN 0.545 nan 8.230 nan 0.000 0.427 247 H N 4.444 123.507 119.070 -0.012 0.000 2.489 247 H HA 0.281 4.837 4.556 -0.000 0.000 0.322 247 H C -0.194 175.112 175.328 -0.036 0.000 1.091 247 H CA -0.598 55.436 56.048 -0.023 0.000 1.291 247 H CB 1.098 30.868 29.762 0.013 0.000 1.436 247 H HN 0.553 nan 8.280 nan 0.000 0.480 248 R N 1.551 122.092 120.500 0.068 0.000 2.484 248 R HA 0.013 4.353 4.340 -0.000 0.000 0.293 248 R C 1.239 177.533 176.300 -0.010 0.000 1.023 248 R CA 0.326 56.428 56.100 0.003 0.000 1.037 248 R CB 0.259 30.542 30.300 -0.028 0.000 0.951 248 R HN 0.877 nan 8.270 nan 0.000 0.418 249 G N 3.063 111.846 108.800 -0.029 0.000 2.606 249 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.221 249 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.221 249 G C 0.873 175.700 174.900 -0.121 0.000 1.152 249 G CA 1.320 46.383 45.100 -0.062 0.000 0.765 249 G HN 0.577 nan 8.290 nan 0.000 0.595 250 V N -2.784 117.025 119.914 -0.174 0.000 3.415 250 V HA 0.466 4.586 4.120 -0.000 0.000 0.325 250 V C 0.745 176.769 176.094 -0.116 0.000 1.313 250 V CA 0.417 62.604 62.300 -0.189 0.000 1.228 250 V CB -0.325 31.313 31.823 -0.309 0.000 1.131 250 V HN 0.268 nan 8.190 nan 0.000 0.433 251 K N 0.498 120.845 120.400 -0.087 0.000 3.099 251 K HA 0.445 4.765 4.320 -0.000 0.000 0.197 251 K C -0.891 175.665 176.600 -0.073 0.000 1.114 251 K CA -0.075 56.163 56.287 -0.082 0.000 1.024 251 K CB 1.874 34.314 32.500 -0.100 0.000 0.711 251 K HN 0.381 nan 8.250 nan 0.000 0.432 252 V N 0.048 119.929 119.914 -0.055 0.000 2.960 252 V HA 0.599 4.719 4.120 -0.000 0.000 0.315 252 V C -0.426 175.626 176.094 -0.070 0.000 1.087 252 V CA -1.124 61.134 62.300 -0.069 0.000 0.982 252 V CB 2.378 34.215 31.823 0.023 0.000 1.039 252 V HN 0.261 nan 8.190 nan 0.000 0.437 253 R N 1.237 121.632 120.500 -0.176 0.000 2.563 253 R HA 0.289 4.629 4.340 -0.000 0.000 0.262 253 R C -1.093 174.803 176.300 -0.673 0.000 1.128 253 R CA -0.740 55.059 56.100 -0.500 0.000 0.969 253 R CB 1.696 31.810 30.300 -0.309 0.000 1.251 253 R HN 0.834 nan 8.270 nan 0.000 0.442 254 K N 5.044 124.762 120.400 -1.136 0.000 2.245 254 K HA 0.065 4.384 4.320 -0.000 0.000 0.281 254 K C 0.556 176.846 176.600 -0.516 0.000 1.079 254 K CA -0.064 55.578 56.287 -1.076 0.000 1.000 254 K CB 0.489 32.480 32.500 -0.849 0.000 1.038 254 K HN 0.474 nan 8.250 nan 0.000 0.430 255 M N 2.326 121.713 119.600 -0.356 0.000 2.561 255 M HA 0.044 4.524 4.480 -0.000 0.000 0.238 255 M C -0.252 176.027 176.300 -0.035 0.000 1.131 255 M CA 0.459 55.665 55.300 -0.156 0.000 1.046 255 M CB -0.979 31.564 32.600 -0.096 0.000 1.532 255 M HN 0.504 nan 8.290 nan 0.000 0.497 256 H N -1.288 117.677 119.070 -0.175 0.000 2.996 256 H HA 0.250 4.806 4.556 -0.000 0.000 0.368 256 H C 0.897 176.169 175.328 -0.093 0.000 1.185 256 H CA -0.012 55.973 56.048 -0.105 0.000 1.160 256 H CB 1.511 31.227 29.762 -0.077 0.000 1.820 256 H HN 0.090 nan 8.280 nan 0.000 0.547 257 T N -0.563 113.806 114.554 -0.309 0.000 3.088 257 T HA 0.009 4.359 4.350 -0.000 0.000 0.259 257 T C 0.959 175.658 174.700 -0.003 0.000 1.122 257 T CA 1.324 63.341 62.100 -0.139 0.000 1.095 257 T CB -0.043 68.722 68.868 -0.172 0.000 0.930 257 T HN 0.460 nan 8.240 nan 0.000 0.508 258 S N -0.989 114.815 115.700 0.174 0.000 2.917 258 S HA 0.327 4.797 4.470 -0.000 0.000 0.269 258 S C 0.545 175.247 174.600 0.171 0.000 1.072 258 S CA -0.725 57.576 58.200 0.170 0.000 0.967 258 S CB -0.080 63.189 63.200 0.115 0.000 0.906 258 S HN 0.297 nan 8.310 nan 0.000 0.463 259 R N 1.920 122.560 120.500 0.233 0.000 2.566 259 R HA 0.209 4.549 4.340 -0.000 0.000 0.273 259 R C 1.116 177.405 176.300 -0.018 0.000 0.981 259 R CA 0.177 56.245 56.100 -0.053 0.000 1.091 259 R CB 0.307 30.360 30.300 -0.411 0.000 0.924 259 R HN 0.338 nan 8.270 nan 0.000 0.411 260 R N 1.279 121.741 120.500 -0.063 0.000 2.159 260 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 260 R C 0.548 176.866 176.300 0.030 0.000 1.131 260 R CA 1.738 57.784 56.100 -0.089 0.000 0.982 260 R CB -0.079 30.039 30.300 -0.304 0.000 0.868 260 R HN 0.675 nan 8.270 nan 0.000 0.453 261 D N -0.792 119.623 120.400 0.024 0.000 2.706 261 D HA -0.024 4.615 4.640 -0.000 0.000 0.236 261 D C 0.743 177.093 176.300 0.083 0.000 1.231 261 D CA 0.038 54.097 54.000 0.098 0.000 0.828 261 D CB 0.361 41.192 40.800 0.051 0.000 1.015 261 D HN -0.097 nan 8.370 nan 0.000 0.484 262 T N -0.787 113.822 114.554 0.092 0.000 2.833 262 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 262 T C 0.249 174.882 174.700 -0.111 0.000 1.054 262 T CA 0.544 62.643 62.100 -0.002 0.000 1.135 262 T CB -0.386 68.456 68.868 -0.043 0.000 0.869 262 T HN 0.119 nan 8.240 nan 0.000 0.466 263 F N 2.732 122.695 119.950 0.023 0.000 2.445 263 F HA 0.480 5.007 4.527 -0.000 0.000 0.359 263 F C 1.001 176.687 175.800 -0.191 0.000 1.101 263 F CA -0.571 57.374 58.000 -0.092 0.000 1.177 263 F CB 0.632 39.601 39.000 -0.052 0.000 1.110 263 F HN -0.175 nan 8.300 nan 0.000 0.522 264 R N 1.606 122.007 120.500 -0.165 0.000 2.807 264 R HA 0.449 4.789 4.340 -0.000 0.000 0.276 264 R C -0.748 175.368 176.300 -0.307 0.000 0.979 264 R CA -0.978 55.016 56.100 -0.176 0.000 0.928 264 R CB 2.224 32.492 30.300 -0.053 0.000 1.191 264 R HN 0.478 nan 8.270 nan 0.000 0.471 265 S N 2.150 117.745 115.700 -0.175 0.000 2.548 265 S HA 0.164 4.634 4.470 -0.000 0.000 0.277 265 S C 1.073 175.626 174.600 -0.080 0.000 1.315 265 S CA -0.360 57.788 58.200 -0.086 0.000 1.050 265 S CB 0.798 64.037 63.200 0.065 0.000 0.918 265 S HN 0.388 nan 8.310 nan 0.000 0.497 266 M N 2.253 121.793 119.600 -0.101 0.000 2.299 266 M HA 0.184 4.663 4.480 -0.000 0.000 0.238 266 M C 0.712 176.934 176.300 -0.130 0.000 1.174 266 M CA 1.088 56.340 55.300 -0.080 0.000 1.191 266 M CB -1.285 31.274 32.600 -0.068 0.000 1.207 266 M HN 0.437 nan 8.290 nan 0.000 0.462 267 N N 1.072 119.652 118.700 -0.201 0.000 2.994 267 N HA 0.458 5.198 4.740 -0.000 0.000 0.306 267 N C -0.615 174.422 175.510 -0.787 0.000 1.348 267 N CA 0.082 52.914 53.050 -0.363 0.000 1.109 267 N CB 0.413 38.786 38.487 -0.191 0.000 1.415 267 N HN 0.295 nan 8.380 nan 0.000 0.529 268 A N -0.244 122.079 122.820 -0.829 0.000 2.438 268 A HA 0.602 4.921 4.320 -0.000 0.000 0.301 268 A C -1.635 175.814 177.584 -0.224 0.000 1.101 268 A CA -0.622 50.965 52.037 -0.749 0.000 0.621 268 A CB 0.681 19.492 19.000 -0.315 0.000 1.350 268 A HN 0.137 nan 8.150 nan 0.000 0.496 269 L N 0.213 121.447 121.223 0.018 0.000 2.319 269 L HA 0.553 4.893 4.340 -0.000 0.000 0.267 269 L C -2.364 174.499 176.870 -0.011 0.000 1.011 269 L CA -2.293 52.586 54.840 0.065 0.000 0.818 269 L CB 1.913 44.049 42.059 0.128 0.000 1.316 269 L HN 0.424 nan 8.230 nan 0.000 0.432 270 P HA 0.014 nan 4.420 nan 0.000 0.264 270 P C 0.601 177.817 177.300 -0.140 0.000 1.183 270 P CA 0.174 63.159 63.100 -0.193 0.000 0.763 270 P CB 0.521 31.837 31.700 -0.641 0.000 0.807 271 L N 1.179 122.332 121.223 -0.117 0.000 2.217 271 L HA 0.051 4.390 4.340 -0.000 0.000 0.211 271 L C 1.141 177.929 176.870 -0.137 0.000 1.107 271 L CA 1.175 55.952 54.840 -0.105 0.000 0.783 271 L CB -0.327 41.664 42.059 -0.113 0.000 0.919 271 L HN 0.479 nan 8.230 nan 0.000 0.442 272 A N -0.739 121.993 122.820 -0.147 0.000 2.515 272 A HA 0.521 4.841 4.320 -0.000 0.000 0.299 272 A C -1.260 176.297 177.584 -0.045 0.000 1.179 272 A CA -0.515 51.455 52.037 -0.111 0.000 0.656 272 A CB 1.387 20.301 19.000 -0.143 0.000 1.306 272 A HN -0.006 nan 8.150 nan 0.000 0.459 273 E N 0.529 120.720 120.200 -0.015 0.000 2.460 273 E HA 0.531 4.881 4.350 -0.000 0.000 0.249 273 E C -1.492 175.090 176.600 -0.030 0.000 0.962 273 E CA -0.317 56.104 56.400 0.036 0.000 0.787 273 E CB 1.317 31.052 29.700 0.059 0.000 1.341 273 E HN 0.496 nan 8.360 nan 0.000 0.407 274 V N 2.529 122.410 119.914 -0.056 0.000 2.904 274 V HA 0.526 4.646 4.120 -0.000 0.000 0.305 274 V C 0.345 176.389 176.094 -0.084 0.000 1.067 274 V CA -0.185 62.072 62.300 -0.073 0.000 1.044 274 V CB 1.854 33.629 31.823 -0.081 0.000 1.050 274 V HN 0.676 nan 8.190 nan 0.000 0.475 275 T N 2.890 117.400 114.554 -0.073 0.000 2.853 275 T HA 0.357 4.706 4.350 -0.000 0.000 0.311 275 T C -2.397 172.268 174.700 -0.059 0.000 1.307 275 T CA -0.779 61.278 62.100 -0.072 0.000 1.019 275 T CB 2.184 71.018 68.868 -0.057 0.000 1.264 275 T HN 0.398 nan 8.240 nan 0.000 0.497 276 P HA -0.023 nan 4.420 nan 0.000 0.226 276 P C 0.613 177.892 177.300 -0.035 0.000 1.146 276 P CA 0.956 64.031 63.100 -0.042 0.000 0.773 276 P CB 0.242 31.920 31.700 -0.036 0.000 0.772 277 D N -1.414 118.965 120.400 -0.035 0.000 2.262 277 D HA 0.148 4.788 4.640 -0.000 0.000 0.212 277 D C 1.369 177.651 176.300 -0.029 0.000 0.964 277 D CA 0.939 54.921 54.000 -0.029 0.000 0.875 277 D CB 0.439 41.224 40.800 -0.025 0.000 0.996 277 D HN 0.170 nan 8.370 nan 0.000 0.497 278 G N 0.017 108.796 108.800 -0.035 0.000 2.548 278 G HA2 0.470 4.430 3.960 -0.000 0.000 0.301 278 G HA3 0.470 4.430 3.960 -0.000 0.000 0.301 278 G C -1.472 173.401 174.900 -0.043 0.000 1.349 278 G CA -0.633 44.445 45.100 -0.035 0.000 0.792 278 G HN -0.090 nan 8.290 nan 0.000 0.481 279 I N -0.701 119.842 120.570 -0.045 0.000 2.863 279 I HA 0.583 4.753 4.170 -0.000 0.000 0.311 279 I C 0.474 176.563 176.117 -0.047 0.000 1.026 279 I CA -0.852 60.414 61.300 -0.056 0.000 1.077 279 I CB 1.914 39.869 38.000 -0.074 0.000 1.262 279 I HN 0.739 nan 8.210 nan 0.000 0.461 280 K N 1.970 122.341 120.400 -0.050 0.000 2.477 280 K HA 0.300 4.619 4.320 -0.000 0.000 0.208 280 K C -0.117 176.457 176.600 -0.043 0.000 1.117 280 K CA -0.180 56.086 56.287 -0.035 0.000 1.039 280 K CB 0.868 33.357 32.500 -0.018 0.000 0.937 280 K HN 0.508 nan 8.250 nan 0.000 0.570 281 I N 3.336 123.857 120.570 -0.082 0.000 3.061 281 I HA -0.317 3.853 4.170 -0.000 0.000 0.126 281 I C 0.635 176.723 176.117 -0.048 0.000 0.923 281 I CA 0.617 61.851 61.300 -0.110 0.000 2.772 281 I CB -1.429 36.509 38.000 -0.104 0.000 0.844 281 I HN 0.290 nan 8.210 nan 0.000 0.349 282 L N 1.990 123.184 121.223 -0.047 0.000 2.095 282 L HA -0.035 4.305 4.340 -0.000 0.000 0.204 282 L C 1.418 178.294 176.870 0.011 0.000 1.080 282 L CA 1.199 56.030 54.840 -0.015 0.000 0.759 282 L CB -0.213 41.830 42.059 -0.027 0.000 0.914 282 L HN 0.518 nan 8.230 nan 0.000 0.439 283 E N 0.423 120.626 120.200 0.005 0.000 2.373 283 E HA -0.047 4.303 4.350 -0.000 0.000 0.267 283 E C 0.348 177.033 176.600 0.141 0.000 1.032 283 E CA 0.227 56.664 56.400 0.062 0.000 0.889 283 E CB 1.084 30.816 29.700 0.053 0.000 0.984 283 E HN 0.014 nan 8.360 nan 0.000 0.425 284 E N 2.653 122.956 120.200 0.172 0.000 2.562 284 E HA 0.150 4.500 4.350 -0.000 0.000 0.214 284 E C -0.891 175.808 176.600 0.165 0.000 0.979 284 E CA 0.017 56.550 56.400 0.221 0.000 1.002 284 E CB 0.048 29.813 29.700 0.109 0.000 1.048 284 E HN 0.539 nan 8.360 nan 0.000 0.488 285 N N 0.606 119.406 118.700 0.166 0.000 2.564 285 N HA 0.246 4.986 4.740 -0.000 0.000 0.248 285 N C -1.396 174.170 175.510 0.094 0.000 0.986 285 N CA -0.408 52.654 53.050 0.019 0.000 0.921 285 N CB 0.453 38.952 38.487 0.019 0.000 1.136 285 N HN -0.058 nan 8.380 nan 0.000 0.509 286 Y N 0.044 120.334 120.300 -0.017 0.000 2.670 286 Y HA 0.498 5.048 4.550 -0.000 0.000 0.334 286 Y C -0.985 174.900 175.900 -0.025 0.000 1.185 286 Y CA -1.435 56.650 58.100 -0.024 0.000 1.053 286 Y CB 0.561 39.006 38.460 -0.026 0.000 1.298 286 Y HN 0.064 nan 8.280 nan 0.000 0.459 287 R N 2.952 123.512 120.500 0.101 0.000 2.421 287 R HA 0.179 4.519 4.340 -0.000 0.000 0.305 287 R C -0.080 176.283 176.300 0.105 0.000 1.039 287 R CA -0.383 55.734 56.100 0.028 0.000 1.003 287 R CB 0.527 30.850 30.300 0.039 0.000 0.959 287 R HN 0.657 nan 8.270 nan 0.000 0.427 288 K N 2.614 122.995 120.400 -0.032 0.000 2.400 288 K HA 0.032 4.352 4.320 -0.000 0.000 0.253 288 K C 1.343 177.987 176.600 0.072 0.000 1.076 288 K CA -0.241 56.071 56.287 0.042 0.000 0.887 288 K CB 0.529 33.001 32.500 -0.047 0.000 1.168 288 K HN 0.452 nan 8.250 nan 0.000 0.505 289 R N -0.083 120.454 120.500 0.062 0.000 1.966 289 R HA -0.069 4.271 4.340 -0.000 0.000 0.170 289 R C 2.186 178.495 176.300 0.015 0.000 1.036 289 R CA 1.563 57.685 56.100 0.037 0.000 1.316 289 R CB -1.260 29.058 30.300 0.029 0.000 0.696 289 R HN 0.769 nan 8.270 nan 0.000 0.572 290 G N 0.399 109.203 108.800 0.007 0.000 2.597 290 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.222 290 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.222 290 G C 1.427 176.327 174.900 -0.001 0.000 1.135 290 G CA 1.778 46.878 45.100 0.000 0.000 0.759 290 G HN 0.629 nan 8.290 nan 0.000 0.595 291 S N -0.005 115.692 115.700 -0.004 0.000 2.468 291 S HA -0.216 4.254 4.470 -0.000 0.000 0.261 291 S C 0.650 175.248 174.600 -0.004 0.000 1.127 291 S CA 1.831 60.025 58.200 -0.009 0.000 1.092 291 S CB -0.421 62.767 63.200 -0.020 0.000 0.945 291 S HN 0.490 nan 8.310 nan 0.000 0.463 292 D N 1.580 121.980 120.400 0.001 0.000 2.340 292 D HA 0.535 5.175 4.640 -0.000 0.000 0.243 292 D C -0.205 176.102 176.300 0.012 0.000 0.988 292 D CA -0.614 53.390 54.000 0.007 0.000 0.959 292 D CB 1.448 42.252 40.800 0.007 0.000 1.226 292 D HN 0.665 nan 8.370 nan 0.000 0.509 293 E N 0.065 120.278 120.200 0.022 0.000 2.176 293 E HA 0.375 4.725 4.350 -0.000 0.000 0.267 293 E C -0.620 176.010 176.600 0.051 0.000 0.893 293 E CA -1.029 55.389 56.400 0.029 0.000 0.761 293 E CB 1.483 31.201 29.700 0.031 0.000 1.133 293 E HN 0.123 nan 8.360 nan 0.000 0.409 294 L N 3.312 124.565 121.223 0.050 0.000 2.825 294 L HA -0.021 4.319 4.340 -0.000 0.000 0.278 294 L C -0.943 176.049 176.870 0.203 0.000 1.125 294 L CA 1.357 56.254 54.840 0.095 0.000 1.023 294 L CB -0.807 41.256 42.059 0.006 0.000 1.377 294 L HN 0.632 nan 8.230 nan 0.000 0.471 295 E N 4.317 124.633 120.200 0.193 0.000 2.299 295 E HA 0.639 4.989 4.350 -0.000 0.000 0.265 295 E C -1.371 175.326 176.600 0.163 0.000 0.911 295 E CA -1.081 55.426 56.400 0.178 0.000 0.789 295 E CB 2.287 32.055 29.700 0.112 0.000 1.246 295 E HN 0.403 nan 8.360 nan 0.000 0.427 296 L N 1.250 122.496 121.223 0.039 0.000 2.529 296 L HA 0.263 4.603 4.340 -0.000 0.000 0.260 296 L C -1.260 175.614 176.870 0.007 0.000 0.997 296 L CA -0.184 54.635 54.840 -0.035 0.000 0.885 296 L CB 1.583 43.417 42.059 -0.376 0.000 1.185 296 L HN 0.408 nan 8.230 nan 0.000 0.442 297 S N 2.395 118.178 115.700 0.139 0.000 3.869 297 S HA 0.118 4.587 4.470 -0.000 0.000 0.241 297 S C 0.770 175.527 174.600 0.262 0.000 1.363 297 S CA -0.246 58.099 58.200 0.241 0.000 0.894 297 S CB -0.407 63.104 63.200 0.518 0.000 1.519 297 S HN 0.704 nan 8.310 nan 0.000 0.470 298 D N 1.253 121.724 120.400 0.119 0.000 2.338 298 D HA -0.092 4.548 4.640 -0.000 0.000 0.239 298 D C 0.212 176.577 176.300 0.108 0.000 1.095 298 D CA -0.159 53.911 54.000 0.117 0.000 0.888 298 D CB 0.132 40.955 40.800 0.038 0.000 0.899 298 D HN 0.358 nan 8.370 nan 0.000 0.525 299 R N 0.339 120.891 120.500 0.087 0.000 2.267 299 R HA 0.467 4.807 4.340 -0.000 0.000 0.319 299 R C -0.697 175.614 176.300 0.018 0.000 1.067 299 R CA -0.420 55.683 56.100 0.005 0.000 0.936 299 R CB 1.789 32.038 30.300 -0.084 0.000 1.006 299 R HN -0.063 nan 8.270 nan 0.000 0.452 300 V N 1.954 121.888 119.914 0.034 0.000 2.808 300 V HA 0.128 4.248 4.120 -0.000 0.000 0.308 300 V C -0.582 175.523 176.094 0.019 0.000 1.099 300 V CA -1.021 61.323 62.300 0.073 0.000 0.920 300 V CB 2.080 34.033 31.823 0.218 0.000 1.014 300 V HN 0.629 nan 8.190 nan 0.000 0.425 301 E N 2.986 123.187 120.200 0.002 0.000 1.941 301 E HA 0.198 4.548 4.350 -0.000 0.000 0.275 301 E C 1.052 177.667 176.600 0.024 0.000 1.113 301 E CA 0.086 56.481 56.400 -0.008 0.000 0.878 301 E CB 0.695 30.381 29.700 -0.024 0.000 1.070 301 E HN 0.575 nan 8.360 nan 0.000 0.399 302 E N 3.769 123.969 120.200 -0.000 0.000 2.233 302 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 302 E C -0.108 176.533 176.600 0.068 0.000 1.004 302 E CA 1.029 57.426 56.400 -0.004 0.000 0.819 302 E CB 0.135 29.806 29.700 -0.048 0.000 0.738 302 E HN 0.489 nan 8.360 nan 0.000 0.478 303 R N 0.448 120.989 120.500 0.069 0.000 2.230 303 R HA 0.333 4.673 4.340 -0.000 0.000 0.337 303 R C -0.731 175.745 176.300 0.293 0.000 1.063 303 R CA -0.195 55.997 56.100 0.153 0.000 0.935 303 R CB 1.223 31.493 30.300 -0.050 0.000 1.121 303 R HN -0.200 nan 8.270 nan 0.000 0.486 304 V N 1.910 122.084 119.914 0.433 0.000 2.655 304 V HA 0.357 4.477 4.120 -0.000 0.000 0.301 304 V C 0.000 176.304 176.094 0.349 0.000 1.082 304 V CA -1.095 61.431 62.300 0.376 0.000 0.899 304 V CB 1.853 33.844 31.823 0.280 0.000 1.014 304 V HN 0.859 nan 8.190 nan 0.000 0.429 305 A N 4.340 127.207 122.820 0.078 0.000 2.386 305 A HA 0.782 5.102 4.320 -0.000 0.000 0.248 305 A C -0.807 176.832 177.584 0.092 0.000 1.082 305 A CA 0.054 51.950 52.037 -0.236 0.000 0.789 305 A CB 0.364 18.969 19.000 -0.657 0.000 1.025 305 A HN 1.015 nan 8.150 nan 0.000 0.490 306 F N 2.540 122.391 119.950 -0.166 0.000 3.094 306 F HA 0.478 5.005 4.527 -0.000 0.000 0.385 306 F C -1.288 174.447 175.800 -0.108 0.000 1.231 306 F CA -1.673 56.271 58.000 -0.094 0.000 1.207 306 F CB 0.414 39.258 39.000 -0.259 0.000 1.703 306 F HN 0.373 nan 8.300 nan 0.000 0.610 307 I N 4.889 125.494 120.570 0.058 0.000 2.330 307 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 307 I C -0.050 176.034 176.117 -0.055 0.000 1.001 307 I CA -0.752 60.508 61.300 -0.066 0.000 1.193 307 I CB 1.607 39.569 38.000 -0.064 0.000 1.345 307 I HN 0.377 nan 8.210 nan 0.000 0.461 308 K N 5.421 125.759 120.400 -0.103 0.000 2.339 308 K HA 0.260 4.580 4.320 -0.000 0.000 0.286 308 K C 0.120 176.744 176.600 0.040 0.000 1.050 308 K CA -0.168 56.100 56.287 -0.032 0.000 0.956 308 K CB 0.990 33.462 32.500 -0.046 0.000 0.990 308 K HN 0.642 nan 8.250 nan 0.000 0.475 309 S N 3.485 119.193 115.700 0.014 0.000 2.632 309 S HA 0.428 4.898 4.470 -0.000 0.000 0.267 309 S C -1.140 173.486 174.600 0.043 0.000 1.276 309 S CA -0.332 57.823 58.200 -0.074 0.000 0.998 309 S CB 0.240 63.414 63.200 -0.044 0.000 0.953 309 S HN 0.604 nan 8.310 nan 0.000 0.547 310 Y N -1.510 118.785 120.300 -0.009 0.000 2.732 310 Y HA 0.557 5.107 4.550 -0.000 0.000 0.342 310 Y C -3.403 172.490 175.900 -0.011 0.000 1.203 310 Y CA -2.331 55.761 58.100 -0.013 0.000 1.092 310 Y CB -0.409 38.037 38.460 -0.023 0.000 1.345 310 Y HN 0.434 nan 8.280 nan 0.000 0.458 311 P HA 0.330 nan 4.420 nan 0.000 0.262 311 P C 0.789 178.213 177.300 0.206 0.000 1.199 311 P CA 2.253 65.437 63.100 0.140 0.000 0.763 311 P CB 0.694 32.457 31.700 0.105 0.000 0.790 312 G N 3.357 112.201 108.800 0.073 0.000 2.234 312 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.235 312 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.235 312 G C 0.366 175.263 174.900 -0.006 0.000 0.997 312 G CA -0.353 44.795 45.100 0.080 0.000 0.623 312 G HN 0.591 nan 8.290 nan 0.000 0.514 313 I N 2.063 122.461 120.570 -0.288 0.000 2.993 313 I HA 0.293 4.463 4.170 -0.000 0.000 0.301 313 I C 0.909 176.912 176.117 -0.191 0.000 1.229 313 I CA 1.103 62.097 61.300 -0.510 0.000 1.435 313 I CB 0.798 38.286 38.000 -0.854 0.000 1.328 313 I HN 0.314 nan 8.210 nan 0.000 0.584 314 S N 7.136 122.768 115.700 -0.114 0.000 2.509 314 S HA 0.484 4.954 4.470 -0.000 0.000 0.297 314 S C -1.690 172.896 174.600 -0.024 0.000 1.118 314 S CA -1.518 56.656 58.200 -0.044 0.000 1.074 314 S CB 1.746 64.942 63.200 -0.007 0.000 1.038 314 S HN 0.432 nan 8.310 nan 0.000 0.498 315 P HA -0.094 nan 4.420 nan 0.000 0.218 315 P C 0.626 177.959 177.300 0.056 0.000 1.148 315 P CA 1.022 64.134 63.100 0.020 0.000 0.822 315 P CB 0.057 31.769 31.700 0.020 0.000 0.784 316 D N -0.350 120.083 120.400 0.055 0.000 2.133 316 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 316 D C 1.947 178.330 176.300 0.138 0.000 0.997 316 D CA 1.139 55.191 54.000 0.086 0.000 0.840 316 D CB -0.693 40.142 40.800 0.058 0.000 0.947 316 D HN 0.261 nan 8.370 nan 0.000 0.452 317 I N 0.908 121.544 120.570 0.110 0.000 2.179 317 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 317 I C 2.408 178.724 176.117 0.331 0.000 1.088 317 I CA 0.658 62.060 61.300 0.170 0.000 1.357 317 I CB -0.296 37.769 38.000 0.107 0.000 1.051 317 I HN -0.035 nan 8.210 nan 0.000 0.409 318 I N 1.116 121.817 120.570 0.219 0.000 2.163 318 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 318 I C 2.595 178.855 176.117 0.238 0.000 1.085 318 I CA 1.581 63.008 61.300 0.212 0.000 1.347 318 I CB -1.124 36.935 38.000 0.099 0.000 1.044 318 I HN 0.251 nan 8.210 nan 0.000 0.408 319 K N 0.862 121.374 120.400 0.186 0.000 1.978 319 K HA -0.276 4.044 4.320 -0.000 0.000 0.214 319 K C 2.109 178.818 176.600 0.181 0.000 1.049 319 K CA 1.874 58.255 56.287 0.157 0.000 0.939 319 K CB -1.217 31.359 32.500 0.125 0.000 0.721 319 K HN 0.291 nan 8.250 nan 0.000 0.441 320 W N 1.486 122.805 121.300 0.031 0.000 2.279 320 W HA -0.311 4.349 4.660 -0.000 0.000 0.298 320 W C 1.860 178.385 176.519 0.009 0.000 1.228 320 W CA 2.478 59.814 57.345 -0.014 0.000 1.230 320 W CB -0.357 29.049 29.460 -0.091 0.000 1.138 320 W HN 0.350 nan 8.180 nan 0.000 0.532 321 H N -0.509 118.647 119.070 0.143 0.000 2.363 321 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 321 H C 2.329 177.722 175.328 0.110 0.000 1.074 321 H CA 2.000 58.075 56.048 0.045 0.000 1.354 321 H CB -0.661 29.081 29.762 -0.032 0.000 1.397 321 H HN 0.255 nan 8.280 nan 0.000 0.516 322 L N 0.441 121.767 121.223 0.170 0.000 2.017 322 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 322 L C 2.192 179.060 176.870 -0.003 0.000 1.073 322 L CA 1.269 56.168 54.840 0.098 0.000 0.745 322 L CB -0.371 41.734 42.059 0.078 0.000 0.894 322 L HN 0.105 nan 8.230 nan 0.000 0.432 323 D N -0.049 120.313 120.400 -0.063 0.000 2.133 323 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 323 D C 1.903 178.065 176.300 -0.231 0.000 0.997 323 D CA 1.030 54.952 54.000 -0.130 0.000 0.840 323 D CB -0.204 40.516 40.800 -0.134 0.000 0.947 323 D HN 0.210 nan 8.370 nan 0.000 0.452 324 E N -0.205 119.757 120.200 -0.397 0.000 2.526 324 E HA 0.094 4.443 4.350 -0.000 0.000 0.198 324 E C 1.224 177.593 176.600 -0.386 0.000 1.091 324 E CA 0.566 56.670 56.400 -0.493 0.000 0.880 324 E CB -0.244 28.929 29.700 -0.879 0.000 0.873 324 E HN 0.368 nan 8.360 nan 0.000 0.527 325 G N 1.069 109.733 108.800 -0.227 0.000 2.160 325 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.244 325 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.244 325 G C -0.213 174.570 174.900 -0.196 0.000 1.022 325 G CA -0.138 44.848 45.100 -0.189 0.000 0.741 325 G HN 0.305 nan 8.290 nan 0.000 0.508 326 Y N 0.582 120.845 120.300 -0.060 0.000 2.496 326 Y HA 0.289 4.839 4.550 -0.000 0.000 0.334 326 Y C 2.065 177.968 175.900 0.006 0.000 1.080 326 Y CA -0.433 57.670 58.100 0.004 0.000 1.355 326 Y CB 0.619 39.126 38.460 0.079 0.000 1.193 326 Y HN 0.066 nan 8.280 nan 0.000 0.523 327 R N 2.375 122.949 120.500 0.123 0.000 2.189 327 R HA 0.107 4.447 4.340 -0.000 0.000 0.218 327 R C 0.629 176.981 176.300 0.086 0.000 1.074 327 R CA 0.592 56.733 56.100 0.069 0.000 0.991 327 R CB -0.092 30.221 30.300 0.022 0.000 0.883 327 R HN 0.806 nan 8.270 nan 0.000 0.457 328 G N 0.074 108.954 108.800 0.134 0.000 2.704 328 G HA2 0.614 4.574 3.960 -0.000 0.000 0.293 328 G HA3 0.614 4.574 3.960 -0.000 0.000 0.293 328 G C -1.309 173.648 174.900 0.095 0.000 1.421 328 G CA -0.640 44.519 45.100 0.097 0.000 0.870 328 G HN -0.014 nan 8.290 nan 0.000 0.492 329 I N 0.831 121.438 120.570 0.062 0.000 2.478 329 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 329 I C -0.721 175.433 176.117 0.061 0.000 1.042 329 I CA -1.034 60.286 61.300 0.034 0.000 1.067 329 I CB 2.440 40.446 38.000 0.009 0.000 1.233 329 I HN 0.132 nan 8.210 nan 0.000 0.431 330 V N 7.423 127.400 119.914 0.105 0.000 2.313 330 V HA 0.427 4.547 4.120 -0.000 0.000 0.278 330 V C 0.121 176.346 176.094 0.218 0.000 1.017 330 V CA -0.328 62.051 62.300 0.133 0.000 0.823 330 V CB 1.477 33.355 31.823 0.091 0.000 1.010 330 V HN 0.466 nan 8.190 nan 0.000 0.443 331 I N 3.989 124.645 120.570 0.144 0.000 2.396 331 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 331 I C 0.574 176.786 176.117 0.158 0.000 0.999 331 I CA -0.178 61.199 61.300 0.128 0.000 1.310 331 I CB 1.388 39.424 38.000 0.061 0.000 1.404 331 I HN 0.591 nan 8.210 nan 0.000 0.496 332 E N 5.371 125.662 120.200 0.153 0.000 2.136 332 E HA 0.314 4.664 4.350 -0.000 0.000 0.246 332 E C 0.308 176.955 176.600 0.077 0.000 1.017 332 E CA -0.405 56.082 56.400 0.146 0.000 0.883 332 E CB 0.505 30.288 29.700 0.139 0.000 1.199 332 E HN 0.824 nan 8.360 nan 0.000 0.447 333 G N 1.879 110.717 108.800 0.063 0.000 2.583 333 G HA2 0.081 4.041 3.960 -0.000 0.000 0.275 333 G HA3 0.081 4.041 3.960 -0.000 0.000 0.275 333 G C -0.022 174.905 174.900 0.045 0.000 1.342 333 G CA -0.354 44.775 45.100 0.047 0.000 1.030 333 G HN 0.444 nan 8.290 nan 0.000 0.520 334 T N -0.665 113.922 114.554 0.056 0.000 2.909 334 T HA 0.506 4.855 4.350 -0.000 0.000 0.286 334 T C 0.917 175.633 174.700 0.026 0.000 1.002 334 T CA 0.197 62.330 62.100 0.055 0.000 1.074 334 T CB 1.286 70.200 68.868 0.076 0.000 0.984 334 T HN 1.026 nan 8.240 nan 0.000 0.495 335 G N 1.683 110.490 108.800 0.012 0.000 2.889 335 G HA2 0.018 3.978 3.960 -0.000 0.000 0.299 335 G HA3 0.018 3.978 3.960 -0.000 0.000 0.299 335 G C 0.624 175.470 174.900 -0.089 0.000 0.318 335 G CA 0.222 45.309 45.100 -0.020 0.000 1.186 335 G HN 1.120 nan 8.290 nan 0.000 0.189 336 L N 0.703 121.854 121.223 -0.120 0.000 3.853 336 L HA -0.185 4.155 4.340 -0.000 0.000 0.416 336 L C 1.463 178.146 176.870 -0.312 0.000 0.766 336 L CA 0.993 55.719 54.840 -0.189 0.000 2.383 336 L CB -1.127 40.831 42.059 -0.167 0.000 1.276 336 L HN 2.347 nan 8.230 nan 0.000 0.597 337 G N 0.066 108.684 108.800 -0.303 0.000 2.427 337 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.193 337 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.193 337 G C -0.183 174.585 174.900 -0.220 0.000 1.086 337 G CA 0.106 45.078 45.100 -0.213 0.000 0.818 337 G HN 0.433 nan 8.290 nan 0.000 0.490 338 H N -1.136 117.936 119.070 0.004 0.000 2.713 338 H HA 0.880 5.436 4.556 -0.000 0.000 0.340 338 H C 0.662 175.982 175.328 -0.013 0.000 1.271 338 H CA -0.244 55.798 56.048 -0.009 0.000 1.306 338 H CB 1.842 31.581 29.762 -0.038 0.000 1.839 338 H HN 1.161 nan 8.280 nan 0.000 0.627 339 C N -0.727 118.652 119.300 0.132 0.000 3.268 339 C HA 0.340 4.800 4.460 -0.000 0.000 0.374 339 C C -2.988 172.002 174.990 0.001 0.000 1.126 339 C CA -1.569 57.471 59.018 0.037 0.000 1.162 339 C CB 0.388 28.139 27.740 0.018 0.000 1.503 339 C HN 0.518 nan 8.230 nan 0.000 0.538 340 P HA 0.046 nan 4.420 nan 0.000 0.265 340 P C 0.624 177.906 177.300 -0.031 0.000 1.167 340 P CA 0.904 63.979 63.100 -0.042 0.000 0.760 340 P CB 0.681 32.348 31.700 -0.055 0.000 0.783 341 D N 1.049 121.429 120.400 -0.033 0.000 2.178 341 D HA -0.180 4.460 4.640 -0.000 0.000 0.201 341 D C 1.411 177.702 176.300 -0.014 0.000 0.980 341 D CA 1.960 55.947 54.000 -0.022 0.000 0.842 341 D CB -1.563 39.222 40.800 -0.025 0.000 0.948 341 D HN 0.455 nan 8.370 nan 0.000 0.472 342 T N -1.538 113.005 114.554 -0.018 0.000 2.996 342 T HA -0.107 4.243 4.350 -0.000 0.000 0.271 342 T C 1.757 176.452 174.700 -0.008 0.000 1.126 342 T CA 0.436 62.528 62.100 -0.012 0.000 1.103 342 T CB -0.352 68.507 68.868 -0.016 0.000 0.870 342 T HN 0.094 nan 8.240 nan 0.000 0.528 343 L N 0.079 121.295 121.223 -0.012 0.000 2.446 343 L HA 0.187 4.527 4.340 -0.000 0.000 0.219 343 L C 2.437 179.311 176.870 0.007 0.000 1.116 343 L CA 0.463 55.300 54.840 -0.005 0.000 0.844 343 L CB -0.741 41.309 42.059 -0.016 0.000 0.970 343 L HN 0.314 nan 8.230 nan 0.000 0.457 344 I N 1.388 121.962 120.570 0.007 0.000 2.065 344 I HA -0.285 3.885 4.170 -0.000 0.000 0.236 344 I C 0.151 176.280 176.117 0.020 0.000 1.028 344 I CA 2.056 63.364 61.300 0.012 0.000 1.299 344 I CB -2.503 35.503 38.000 0.010 0.000 1.015 344 I HN 0.144 nan 8.210 nan 0.000 0.396 345 P HA -0.186 nan 4.420 nan 0.000 0.219 345 P C 2.044 179.364 177.300 0.034 0.000 1.161 345 P CA 2.089 65.204 63.100 0.025 0.000 0.909 345 P CB -0.139 31.574 31.700 0.021 0.000 0.793 346 V N -0.815 119.120 119.914 0.034 0.000 2.295 346 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 346 V C 2.373 178.497 176.094 0.050 0.000 1.049 346 V CA 1.841 64.168 62.300 0.044 0.000 1.024 346 V CB -1.437 30.412 31.823 0.044 0.000 0.648 346 V HN 0.078 nan 8.190 nan 0.000 0.447 347 I N 1.268 121.863 120.570 0.042 0.000 2.361 347 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 347 I C 2.542 178.694 176.117 0.058 0.000 1.133 347 I CA 1.595 62.921 61.300 0.044 0.000 1.413 347 I CB -0.901 37.115 38.000 0.027 0.000 1.073 347 I HN 0.442 nan 8.210 nan 0.000 0.424 348 G N 0.239 109.072 108.800 0.055 0.000 2.394 348 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.214 348 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.214 348 G C 1.517 176.482 174.900 0.109 0.000 1.176 348 G CA 0.445 45.592 45.100 0.078 0.000 0.786 348 G HN 0.389 nan 8.290 nan 0.000 0.533 349 E N 0.469 120.713 120.200 0.074 0.000 2.097 349 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 349 E C 2.760 179.402 176.600 0.071 0.000 1.000 349 E CA 1.078 57.516 56.400 0.063 0.000 0.804 349 E CB -0.229 29.500 29.700 0.050 0.000 0.740 349 E HN 0.343 nan 8.360 nan 0.000 0.454 350 A N 0.276 123.146 122.820 0.084 0.000 1.940 350 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 350 A C 1.947 179.598 177.584 0.111 0.000 1.176 350 A CA 2.017 54.106 52.037 0.087 0.000 0.631 350 A CB -0.865 18.188 19.000 0.088 0.000 0.814 350 A HN 0.448 nan 8.150 nan 0.000 0.446 351 H N 0.248 119.330 119.070 0.020 0.000 2.321 351 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 351 H C 1.499 176.833 175.328 0.011 0.000 1.087 351 H CA 1.817 57.873 56.048 0.015 0.000 1.319 351 H CB -0.205 29.566 29.762 0.014 0.000 1.379 351 H HN 0.383 nan 8.280 nan 0.000 0.501 352 D N -0.106 120.293 120.400 -0.001 0.000 2.228 352 D HA -0.153 4.487 4.640 -0.000 0.000 0.203 352 D C 1.508 177.761 176.300 -0.078 0.000 0.988 352 D CA 1.090 55.047 54.000 -0.072 0.000 0.864 352 D CB -0.124 40.673 40.800 -0.006 0.000 0.928 352 D HN 0.510 nan 8.370 nan 0.000 0.469 353 M N -0.805 118.773 119.600 -0.037 0.000 2.494 353 M HA 0.140 4.620 4.480 -0.000 0.000 0.232 353 M C 0.947 177.223 176.300 -0.040 0.000 1.137 353 M CA 0.178 55.461 55.300 -0.028 0.000 1.012 353 M CB 0.697 33.299 32.600 0.003 0.000 1.567 353 M HN -0.034 nan 8.290 nan 0.000 0.486 354 G N 1.537 110.288 108.800 -0.081 0.000 2.249 354 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.273 354 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.273 354 G C -0.199 174.697 174.900 -0.006 0.000 1.036 354 G CA -0.110 44.947 45.100 -0.071 0.000 0.824 354 G HN 0.368 nan 8.290 nan 0.000 0.504 355 V N 0.765 120.699 119.914 0.033 0.000 2.347 355 V HA 0.423 4.542 4.120 -0.000 0.000 0.280 355 V C -1.612 174.533 176.094 0.086 0.000 1.021 355 V CA -1.862 60.471 62.300 0.056 0.000 0.847 355 V CB 1.816 33.678 31.823 0.065 0.000 0.990 355 V HN 0.115 nan 8.190 nan 0.000 0.444 356 P HA 0.220 nan 4.420 nan 0.000 0.268 356 P C -0.856 176.480 177.300 0.061 0.000 1.205 356 P CA 0.049 63.191 63.100 0.069 0.000 0.771 356 P CB 0.735 32.459 31.700 0.040 0.000 0.858 357 V N 2.697 122.643 119.914 0.052 0.000 2.524 357 V HA 0.623 4.743 4.120 -0.000 0.000 0.297 357 V C -0.054 176.056 176.094 0.027 0.000 1.035 357 V CA -0.615 61.709 62.300 0.041 0.000 0.867 357 V CB 1.518 33.364 31.823 0.039 0.000 1.004 357 V HN 0.650 nan 8.190 nan 0.000 0.426 358 A N 5.309 128.148 122.820 0.032 0.000 2.337 358 A HA 1.014 5.334 4.320 -0.000 0.000 0.331 358 A C -0.708 176.899 177.584 0.037 0.000 1.137 358 A CA -0.669 51.384 52.037 0.026 0.000 0.807 358 A CB 1.698 20.710 19.000 0.020 0.000 1.250 358 A HN 0.853 nan 8.150 nan 0.000 0.468 359 M N 1.687 121.304 119.600 0.029 0.000 2.456 359 M HA 0.654 5.134 4.480 -0.000 0.000 0.324 359 M C -0.249 176.071 176.300 0.033 0.000 1.124 359 M CA 0.186 55.506 55.300 0.034 0.000 0.959 359 M CB 2.082 34.693 32.600 0.018 0.000 1.692 359 M HN 0.931 nan 8.290 nan 0.000 0.444 360 T N 0.126 114.711 114.554 0.050 0.000 2.841 360 T HA 0.704 5.053 4.350 -0.000 0.000 0.296 360 T C -0.950 173.778 174.700 0.046 0.000 1.166 360 T CA -0.954 61.176 62.100 0.049 0.000 1.007 360 T CB 1.430 70.346 68.868 0.081 0.000 1.253 360 T HN 0.642 nan 8.240 nan 0.000 0.511 361 S N -0.444 115.276 115.700 0.033 0.000 2.475 361 S HA 0.268 4.738 4.470 -0.000 0.000 0.298 361 S C 1.070 175.697 174.600 0.046 0.000 1.119 361 S CA -0.587 57.628 58.200 0.024 0.000 1.085 361 S CB 1.331 64.527 63.200 -0.007 0.000 1.028 361 S HN 0.764 nan 8.310 nan 0.000 0.489 362 Q N 2.087 121.915 119.800 0.047 0.000 2.226 362 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 362 Q C 1.977 178.003 176.000 0.044 0.000 0.975 362 Q CA 1.695 57.528 55.803 0.051 0.000 0.866 362 Q CB -0.359 28.406 28.738 0.045 0.000 0.915 362 Q HN 0.903 nan 8.270 nan 0.000 0.440 363 C N -0.228 119.092 119.300 0.034 0.000 2.410 363 C HA -0.111 4.349 4.460 -0.000 0.000 0.281 363 C C 1.875 176.895 174.990 0.049 0.000 1.318 363 C CA 0.647 59.685 59.018 0.034 0.000 1.776 363 C CB -1.182 26.561 27.740 0.006 0.000 1.942 363 C HN 0.659 nan 8.230 nan 0.000 0.508 364 L N -2.053 119.196 121.223 0.042 0.000 3.470 364 L HA -0.265 4.075 4.340 -0.000 0.000 0.128 364 L C 0.241 177.135 176.870 0.040 0.000 4.405 364 L CA 1.751 56.618 54.840 0.044 0.000 0.603 364 L CB -1.573 40.516 42.059 0.050 0.000 3.528 364 L HN 0.354 nan 8.230 nan 0.000 0.821 365 N N 2.281 121.023 118.700 0.070 0.000 2.416 365 N HA 0.441 5.181 4.740 -0.000 0.000 0.265 365 N C 0.364 175.854 175.510 -0.033 0.000 1.195 365 N CA 1.364 54.456 53.050 0.071 0.000 0.943 365 N CB 1.161 39.771 38.487 0.206 0.000 1.115 365 N HN 0.595 nan 8.380 nan 0.000 0.481 366 G N 0.955 109.745 108.800 -0.016 0.000 2.369 366 G HA2 0.031 3.991 3.960 -0.000 0.000 0.307 366 G HA3 0.031 3.991 3.960 -0.000 0.000 0.307 366 G C -1.564 173.328 174.900 -0.013 0.000 1.327 366 G CA -1.023 44.056 45.100 -0.035 0.000 0.963 366 G HN 0.547 nan 8.290 nan 0.000 0.590 367 R N -0.059 120.432 120.500 -0.014 0.000 2.494 367 R HA 0.665 5.004 4.340 -0.000 0.000 0.305 367 R C -0.459 175.830 176.300 -0.018 0.000 0.959 367 R CA -0.627 55.469 56.100 -0.006 0.000 0.864 367 R CB 1.864 32.167 30.300 0.006 0.000 1.159 367 R HN 0.488 nan 8.270 nan 0.000 0.446 368 V N 3.998 123.900 119.914 -0.020 0.000 2.686 368 V HA 0.137 4.256 4.120 -0.000 0.000 0.295 368 V C 0.221 176.297 176.094 -0.029 0.000 1.055 368 V CA 0.093 62.370 62.300 -0.038 0.000 1.050 368 V CB 1.209 33.010 31.823 -0.037 0.000 0.984 368 V HN 0.897 nan 8.190 nan 0.000 0.482 369 N N 3.876 122.552 118.700 -0.039 0.000 2.710 369 N HA 0.286 5.026 4.740 -0.000 0.000 0.244 369 N C 0.283 175.787 175.510 -0.009 0.000 1.321 369 N CA -0.456 52.584 53.050 -0.017 0.000 0.758 369 N CB 0.547 39.030 38.487 -0.005 0.000 1.284 369 N HN 0.666 nan 8.380 nan 0.000 0.530 370 M N 0.982 120.576 119.600 -0.010 0.000 2.752 370 M HA 0.059 4.539 4.480 -0.000 0.000 0.214 370 M C 0.754 177.092 176.300 0.064 0.000 1.123 370 M CA 0.428 55.744 55.300 0.027 0.000 1.017 370 M CB -0.229 32.383 32.600 0.020 0.000 1.785 370 M HN 0.433 nan 8.290 nan 0.000 0.499 371 N N -0.706 118.018 118.700 0.041 0.000 2.407 371 N HA 0.028 4.768 4.740 -0.000 0.000 0.182 371 N C 1.669 177.181 175.510 0.003 0.000 1.079 371 N CA 0.650 53.714 53.050 0.022 0.000 0.882 371 N CB 0.398 38.884 38.487 -0.001 0.000 1.106 371 N HN 0.200 nan 8.380 nan 0.000 0.461 372 V N 1.085 120.990 119.914 -0.014 0.000 2.233 372 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 372 V C 0.611 176.547 176.094 -0.264 0.000 1.050 372 V CA 1.625 63.815 62.300 -0.183 0.000 1.010 372 V CB -0.551 31.116 31.823 -0.260 0.000 0.637 372 V HN 0.149 nan 8.190 nan 0.000 0.444 373 Y N -0.430 119.935 120.300 0.108 0.000 2.534 373 Y HA 0.391 4.941 4.550 -0.000 0.000 0.329 373 Y C 1.724 177.660 175.900 0.060 0.000 1.154 373 Y CA -0.143 58.008 58.100 0.084 0.000 1.192 373 Y CB 1.121 39.635 38.460 0.089 0.000 1.275 373 Y HN 0.032 nan 8.280 nan 0.000 0.491 374 S N -1.053 114.754 115.700 0.179 0.000 2.351 374 S HA -0.260 4.210 4.470 -0.000 0.000 0.220 374 S C 1.973 176.617 174.600 0.074 0.000 1.035 374 S CA 1.915 60.169 58.200 0.090 0.000 1.031 374 S CB -1.483 61.749 63.200 0.053 0.000 0.928 374 S HN 0.923 nan 8.310 nan 0.000 0.433 375 T N 0.290 114.855 114.554 0.019 0.000 2.680 375 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 375 T C 1.969 176.723 174.700 0.090 0.000 1.033 375 T CA 1.766 63.848 62.100 -0.031 0.000 1.152 375 T CB -1.641 67.085 68.868 -0.238 0.000 0.859 375 T HN 0.565 nan 8.240 nan 0.000 0.452 376 G N 1.071 110.012 108.800 0.235 0.000 2.404 376 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.215 376 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.215 376 G C 1.831 176.816 174.900 0.142 0.000 1.174 376 G CA 0.546 45.823 45.100 0.296 0.000 0.780 376 G HN 0.492 nan 8.290 nan 0.000 0.537 377 R N -0.118 120.451 120.500 0.115 0.000 2.091 377 R HA 0.054 4.394 4.340 -0.000 0.000 0.238 377 R C 2.796 179.121 176.300 0.041 0.000 1.136 377 R CA 1.229 57.366 56.100 0.062 0.000 0.959 377 R CB -0.231 30.099 30.300 0.049 0.000 0.856 377 R HN 0.218 nan 8.270 nan 0.000 0.437 378 R N -0.017 120.508 120.500 0.041 0.000 2.096 378 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 378 R C 2.235 178.548 176.300 0.021 0.000 1.127 378 R CA 1.169 57.284 56.100 0.025 0.000 0.968 378 R CB -0.309 30.003 30.300 0.020 0.000 0.861 378 R HN 0.235 nan 8.270 nan 0.000 0.440 379 L N 0.448 121.693 121.223 0.037 0.000 2.083 379 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 379 L C 2.216 179.090 176.870 0.007 0.000 1.083 379 L CA 1.077 55.935 54.840 0.031 0.000 0.752 379 L CB -0.147 41.950 42.059 0.063 0.000 0.899 379 L HN 0.221 nan 8.230 nan 0.000 0.433 380 L N -1.084 120.146 121.223 0.012 0.000 2.109 380 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 380 L C 2.570 179.420 176.870 -0.033 0.000 1.086 380 L CA 0.992 55.826 54.840 -0.010 0.000 0.760 380 L CB -0.349 41.712 42.059 0.004 0.000 0.910 380 L HN 0.336 nan 8.230 nan 0.000 0.437 381 Q N 0.054 119.844 119.800 -0.016 0.000 2.234 381 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 381 Q C 1.799 177.774 176.000 -0.041 0.000 0.980 381 Q CA 1.454 57.245 55.803 -0.020 0.000 0.869 381 Q CB 0.025 28.762 28.738 -0.001 0.000 0.912 381 Q HN 0.527 nan 8.270 nan 0.000 0.436 382 A N -0.916 121.876 122.820 -0.047 0.000 2.307 382 A HA 0.354 4.673 4.320 -0.000 0.000 0.218 382 A C 1.249 178.732 177.584 -0.169 0.000 1.228 382 A CA 0.663 52.663 52.037 -0.061 0.000 0.857 382 A CB -0.146 18.842 19.000 -0.019 0.000 0.897 382 A HN 0.542 nan 8.150 nan 0.000 0.495 383 G N -1.408 107.254 108.800 -0.231 0.000 2.157 383 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.239 383 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.239 383 G C 0.223 175.003 174.900 -0.200 0.000 0.982 383 G CA 0.020 44.883 45.100 -0.395 0.000 0.650 383 G HN 0.734 nan 8.290 nan 0.000 0.527 384 V N 1.558 121.413 119.914 -0.098 0.000 2.763 384 V HA 0.286 4.405 4.120 -0.000 0.000 0.306 384 V C 1.202 177.278 176.094 -0.031 0.000 1.059 384 V CA 0.355 62.630 62.300 -0.041 0.000 1.138 384 V CB 1.251 33.067 31.823 -0.011 0.000 0.940 384 V HN 0.310 nan 8.190 nan 0.000 0.489 385 I N 6.708 127.271 120.570 -0.012 0.000 2.306 385 I HA 0.294 4.464 4.170 -0.000 0.000 0.288 385 I C -2.316 173.803 176.117 0.002 0.000 1.036 385 I CA -1.857 59.441 61.300 -0.004 0.000 1.221 385 I CB 1.336 39.339 38.000 0.004 0.000 1.385 385 I HN 0.432 nan 8.210 nan 0.000 0.472 386 P HA 0.018 nan 4.420 nan 0.000 0.268 386 P C -0.139 177.164 177.300 0.005 0.000 1.205 386 P CA -0.129 62.971 63.100 0.000 0.000 0.771 386 P CB 0.574 32.272 31.700 -0.002 0.000 0.858 387 C N 2.387 121.691 119.300 0.007 0.000 2.647 387 C HA 0.124 4.584 4.460 -0.000 0.000 0.296 387 C C 0.788 175.785 174.990 0.011 0.000 1.403 387 C CA 0.059 59.084 59.018 0.012 0.000 1.781 387 C CB -2.041 25.708 27.740 0.014 0.000 2.464 387 C HN 0.694 nan 8.230 nan 0.000 0.559 388 D N 2.162 122.566 120.400 0.007 0.000 3.996 388 D HA -0.218 4.422 4.640 -0.000 0.000 0.140 388 D C 0.448 176.750 176.300 0.003 0.000 0.829 388 D CA 2.301 56.304 54.000 0.007 0.000 1.111 388 D CB -0.915 39.892 40.800 0.012 0.000 0.516 388 D HN 0.584 nan 8.370 nan 0.000 0.517 389 D N 0.974 121.376 120.400 0.003 0.000 2.623 389 D HA 0.139 4.779 4.640 -0.000 0.000 0.252 389 D C 0.406 176.700 176.300 -0.009 0.000 1.294 389 D CA -0.274 53.724 54.000 -0.003 0.000 0.824 389 D CB -0.581 40.217 40.800 -0.004 0.000 1.070 389 D HN 0.378 nan 8.370 nan 0.000 0.487 390 M N 1.532 121.133 119.600 0.001 0.000 2.227 390 M HA 0.183 4.663 4.480 -0.000 0.000 0.349 390 M C -0.331 175.972 176.300 0.005 0.000 1.443 390 M CA -0.386 54.917 55.300 0.004 0.000 1.110 390 M CB 0.664 33.276 32.600 0.022 0.000 1.773 390 M HN -0.043 nan 8.290 nan 0.000 0.463 391 L N 8.492 129.712 121.223 -0.006 0.000 2.559 391 L HA -0.039 4.301 4.340 -0.000 0.000 0.282 391 L C -1.639 175.244 176.870 0.021 0.000 1.232 391 L CA -0.933 53.909 54.840 0.004 0.000 0.885 391 L CB 0.063 42.110 42.059 -0.019 0.000 1.131 391 L HN 0.628 nan 8.230 nan 0.000 0.498 392 P HA -0.260 nan 4.420 nan 0.000 0.214 392 P C 1.207 178.518 177.300 0.018 0.000 1.172 392 P CA 1.470 64.654 63.100 0.140 0.000 0.925 392 P CB 0.005 31.889 31.700 0.305 0.000 0.793 393 E N -0.443 119.798 120.200 0.069 0.000 2.219 393 E HA -0.131 4.219 4.350 -0.000 0.000 0.198 393 E C 1.925 178.429 176.600 -0.159 0.000 0.998 393 E CA 1.306 57.633 56.400 -0.122 0.000 0.818 393 E CB -1.426 27.954 29.700 -0.532 0.000 0.741 393 E HN 0.164 nan 8.360 nan 0.000 0.477 394 V N 2.002 121.850 119.914 -0.110 0.000 2.323 394 V HA -0.145 3.975 4.120 -0.000 0.000 0.244 394 V C 2.700 178.752 176.094 -0.069 0.000 1.041 394 V CA 1.604 63.873 62.300 -0.051 0.000 1.025 394 V CB -0.894 30.938 31.823 0.015 0.000 0.656 394 V HN 0.371 nan 8.190 nan 0.000 0.451 395 A N -0.317 122.460 122.820 -0.072 0.000 1.948 395 A HA -0.298 4.022 4.320 -0.000 0.000 0.220 395 A C 2.184 179.674 177.584 -0.157 0.000 1.177 395 A CA 2.363 54.346 52.037 -0.090 0.000 0.636 395 A CB -0.789 18.184 19.000 -0.046 0.000 0.815 395 A HN 0.699 nan 8.150 nan 0.000 0.449 396 Y N 0.652 120.727 120.300 -0.375 0.000 2.133 396 Y HA -0.152 4.398 4.550 -0.000 0.000 0.287 396 Y C 2.250 178.048 175.900 -0.170 0.000 1.134 396 Y CA 1.890 59.742 58.100 -0.414 0.000 1.133 396 Y CB -0.726 37.183 38.460 -0.918 0.000 0.987 396 Y HN 0.027 nan 8.280 nan 0.000 0.502 397 V N 1.386 121.018 119.914 -0.470 0.000 2.392 397 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 397 V C 2.518 178.279 176.094 -0.555 0.000 1.059 397 V CA 2.365 64.299 62.300 -0.611 0.000 1.051 397 V CB -0.750 30.780 31.823 -0.487 0.000 0.658 397 V HN 0.389 nan 8.190 nan 0.000 0.455 398 K N -0.839 119.219 120.400 -0.570 0.000 2.001 398 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 398 K C 2.338 178.736 176.600 -0.337 0.000 1.048 398 K CA 1.417 57.233 56.287 -0.785 0.000 0.932 398 K CB -0.181 31.899 32.500 -0.699 0.000 0.715 398 K HN 0.198 nan 8.250 nan 0.000 0.437 399 M N 0.976 120.434 119.600 -0.236 0.000 2.089 399 M HA -0.266 4.214 4.480 -0.000 0.000 0.257 399 M C 2.447 178.682 176.300 -0.108 0.000 1.071 399 M CA 1.525 56.748 55.300 -0.127 0.000 1.096 399 M CB -1.141 31.413 32.600 -0.076 0.000 1.330 399 M HN 0.384 nan 8.290 nan 0.000 0.403 400 C N -1.321 117.893 119.300 -0.144 0.000 2.398 400 C HA -0.229 4.231 4.460 -0.000 0.000 0.276 400 C C 2.466 177.466 174.990 0.017 0.000 1.222 400 C CA 0.793 59.788 59.018 -0.038 0.000 1.746 400 C CB -1.533 26.229 27.740 0.037 0.000 2.039 400 C HN 0.798 nan 8.230 nan 0.000 0.470 401 W N 0.991 122.168 121.300 -0.205 0.000 2.378 401 W HA -0.104 4.556 4.660 -0.000 0.000 0.313 401 W C 2.301 178.735 176.519 -0.141 0.000 1.197 401 W CA 1.607 58.850 57.345 -0.169 0.000 1.304 401 W CB -0.792 28.500 29.460 -0.281 0.000 1.148 401 W HN 0.052 nan 8.180 nan 0.000 0.494 402 V N 1.579 121.384 119.914 -0.182 0.000 2.282 402 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 402 V C 2.272 178.161 176.094 -0.343 0.000 1.057 402 V CA 2.106 64.178 62.300 -0.380 0.000 1.032 402 V CB -1.047 30.713 31.823 -0.106 0.000 0.645 402 V HN 0.223 nan 8.190 nan 0.000 0.447 403 L N 0.255 121.359 121.223 -0.198 0.000 2.622 403 L HA 0.029 4.369 4.340 -0.000 0.000 0.233 403 L C 1.953 178.721 176.870 -0.169 0.000 1.156 403 L CA 0.917 55.669 54.840 -0.146 0.000 0.866 403 L CB -0.721 41.295 42.059 -0.072 0.000 0.980 403 L HN 0.472 nan 8.230 nan 0.000 0.448 404 G N -1.755 106.890 108.800 -0.258 0.000 3.192 404 G HA2 0.001 3.961 3.960 -0.000 0.000 0.239 404 G HA3 0.001 3.961 3.960 -0.000 0.000 0.239 404 G C 1.260 175.959 174.900 -0.334 0.000 1.084 404 G CA -0.114 44.844 45.100 -0.238 0.000 0.784 404 G HN 0.164 nan 8.290 nan 0.000 0.540 405 Q N -0.121 119.405 119.800 -0.456 0.000 2.350 405 Q HA 0.199 4.539 4.340 -0.000 0.000 0.225 405 Q C 0.682 176.514 176.000 -0.280 0.000 0.878 405 Q CA 0.509 56.032 55.803 -0.466 0.000 0.935 405 Q CB 1.218 29.481 28.738 -0.792 0.000 1.099 405 Q HN 0.387 nan 8.270 nan 0.000 0.527 406 T N -0.171 114.247 114.554 -0.227 0.000 2.700 406 T HA 0.250 4.600 4.350 -0.000 0.000 0.307 406 T C -1.565 173.065 174.700 -0.116 0.000 1.580 406 T CA -0.094 61.917 62.100 -0.147 0.000 0.992 406 T CB 1.126 69.916 68.868 -0.130 0.000 1.577 406 T HN 0.135 nan 8.240 nan 0.000 0.496 407 D N -0.180 120.169 120.400 -0.084 0.000 2.556 407 D HA 0.222 4.862 4.640 -0.000 0.000 0.237 407 D C -0.333 175.937 176.300 -0.051 0.000 1.296 407 D CA -0.387 53.573 54.000 -0.066 0.000 0.807 407 D CB 0.375 41.138 40.800 -0.060 0.000 1.084 407 D HN 0.367 nan 8.370 nan 0.000 0.510 408 D N 1.228 121.598 120.400 -0.051 0.000 2.365 408 D HA 0.129 4.768 4.640 -0.000 0.000 0.237 408 D C -1.407 174.876 176.300 -0.027 0.000 1.190 408 D CA -2.055 51.923 54.000 -0.037 0.000 0.867 408 D CB 1.854 42.633 40.800 -0.034 0.000 1.050 408 D HN -0.099 nan 8.370 nan 0.000 0.491 409 P HA -0.208 nan 4.420 nan 0.000 0.214 409 P C 0.878 178.189 177.300 0.018 0.000 1.169 409 P CA 1.509 64.612 63.100 0.004 0.000 0.908 409 P CB 0.349 32.051 31.700 0.003 0.000 0.791 410 E N -1.067 119.146 120.200 0.020 0.000 2.086 410 E HA -0.231 4.119 4.350 -0.000 0.000 0.200 410 E C 2.098 178.706 176.600 0.014 0.000 1.012 410 E CA 1.459 57.876 56.400 0.028 0.000 0.812 410 E CB -1.032 28.680 29.700 0.021 0.000 0.743 410 E HN 0.253 nan 8.360 nan 0.000 0.453 411 M N -0.126 119.473 119.600 -0.002 0.000 2.132 411 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 411 M C 2.166 178.459 176.300 -0.012 0.000 1.065 411 M CA 1.594 56.889 55.300 -0.009 0.000 1.122 411 M CB -0.057 32.527 32.600 -0.025 0.000 1.365 411 M HN 0.234 nan 8.290 nan 0.000 0.411 412 A N 0.729 123.536 122.820 -0.021 0.000 1.908 412 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 412 A C 1.965 179.549 177.584 -0.000 0.000 1.181 412 A CA 2.216 54.237 52.037 -0.025 0.000 0.627 412 A CB -0.745 18.237 19.000 -0.029 0.000 0.818 412 A HN 0.607 nan 8.150 nan 0.000 0.445 413 R N 0.439 120.946 120.500 0.013 0.000 2.096 413 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 413 R C 1.725 178.037 176.300 0.021 0.000 1.127 413 R CA 2.238 58.350 56.100 0.020 0.000 0.968 413 R CB -0.698 29.620 30.300 0.029 0.000 0.861 413 R HN 0.655 nan 8.270 nan 0.000 0.440 414 E N -0.143 120.069 120.200 0.021 0.000 2.072 414 E HA -0.119 4.230 4.350 -0.000 0.000 0.191 414 E C 1.999 178.622 176.600 0.039 0.000 0.985 414 E CA 1.708 58.124 56.400 0.026 0.000 0.801 414 E CB -0.110 29.604 29.700 0.023 0.000 0.750 414 E HN 0.400 nan 8.360 nan 0.000 0.452 415 M N -0.165 119.460 119.600 0.042 0.000 2.296 415 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 415 M C 2.157 178.511 176.300 0.090 0.000 1.064 415 M CA 0.781 56.129 55.300 0.079 0.000 1.109 415 M CB -0.034 32.611 32.600 0.074 0.000 1.396 415 M HN 0.148 nan 8.290 nan 0.000 0.430 416 M N 0.131 119.761 119.600 0.051 0.000 2.099 416 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 416 M C 2.114 178.443 176.300 0.049 0.000 1.067 416 M CA 1.673 56.996 55.300 0.038 0.000 1.124 416 M CB -0.895 31.714 32.600 0.015 0.000 1.353 416 M HN 0.185 nan 8.290 nan 0.000 0.410 417 R N 0.487 121.013 120.500 0.042 0.000 2.189 417 R HA 0.006 4.346 4.340 -0.000 0.000 0.218 417 R C 0.700 177.029 176.300 0.049 0.000 1.074 417 R CA 0.143 56.267 56.100 0.038 0.000 0.991 417 R CB -0.916 29.401 30.300 0.029 0.000 0.883 417 R HN 0.543 nan 8.270 nan 0.000 0.457 418 E N 3.052 123.290 120.200 0.064 0.000 2.292 418 E HA -0.058 4.292 4.350 -0.000 0.000 0.265 418 E C -0.284 176.365 176.600 0.083 0.000 1.093 418 E CA -0.247 56.196 56.400 0.072 0.000 0.922 418 E CB 0.248 30.002 29.700 0.089 0.000 1.001 418 E HN -0.034 nan 8.360 nan 0.000 0.444 419 N N 5.276 124.010 118.700 0.058 0.000 2.452 419 N HA -0.018 4.722 4.740 -0.000 0.000 0.266 419 N C 0.245 175.781 175.510 0.044 0.000 1.209 419 N CA 0.453 53.531 53.050 0.046 0.000 0.929 419 N CB 0.581 39.081 38.487 0.021 0.000 1.063 419 N HN 0.641 nan 8.380 nan 0.000 0.472 420 I N 1.974 122.569 120.570 0.042 0.000 3.971 420 I HA 0.139 4.309 4.170 -0.000 0.000 0.303 420 I C 1.338 177.399 176.117 -0.094 0.000 1.233 420 I CA 0.212 61.520 61.300 0.013 0.000 1.346 420 I CB 0.254 38.305 38.000 0.085 0.000 1.273 420 I HN 0.578 nan 8.210 nan 0.000 0.448 421 A N -0.132 122.576 122.820 -0.187 0.000 2.498 421 A HA 0.609 4.929 4.320 -0.000 0.000 0.238 421 A C 1.294 178.751 177.584 -0.211 0.000 1.225 421 A CA 0.558 52.429 52.037 -0.277 0.000 0.978 421 A CB 0.600 19.264 19.000 -0.560 0.000 1.142 421 A HN 0.428 nan 8.150 nan 0.000 0.552 422 G N 0.534 109.244 108.800 -0.151 0.000 2.198 422 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.156 422 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.156 422 G C 0.665 175.503 174.900 -0.103 0.000 1.012 422 G CA 0.558 45.595 45.100 -0.106 0.000 0.692 422 G HN 0.511 nan 8.290 nan 0.000 0.492 423 E N 0.374 120.512 120.200 -0.103 0.000 2.204 423 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 423 E C 1.056 177.645 176.600 -0.018 0.000 0.989 423 E CA 0.775 57.147 56.400 -0.047 0.000 0.824 423 E CB 0.154 29.892 29.700 0.062 0.000 0.756 423 E HN 0.622 nan 8.360 nan 0.000 0.477 424 I N 1.401 121.966 120.570 -0.008 0.000 2.493 424 I HA 0.269 4.439 4.170 -0.000 0.000 0.298 424 I C -0.125 175.988 176.117 -0.007 0.000 0.998 424 I CA -0.822 60.477 61.300 -0.001 0.000 1.137 424 I CB 1.606 39.616 38.000 0.017 0.000 1.310 424 I HN -0.134 nan 8.210 nan 0.000 0.445 425 N N 4.599 123.297 118.700 -0.003 0.000 2.442 425 N HA 0.192 4.932 4.740 -0.000 0.000 0.274 425 N C 0.539 176.071 175.510 0.037 0.000 1.002 425 N CA -0.277 52.782 53.050 0.014 0.000 0.910 425 N CB 1.968 40.457 38.487 0.003 0.000 1.244 425 N HN 0.631 nan 8.380 nan 0.000 0.492 426 E N 1.734 121.956 120.200 0.037 0.000 2.065 426 E HA -0.223 4.127 4.350 -0.000 0.000 0.201 426 E C 0.029 176.657 176.600 0.046 0.000 1.016 426 E CA 1.491 57.912 56.400 0.035 0.000 0.818 426 E CB 0.140 29.858 29.700 0.029 0.000 0.749 426 E HN 0.583 nan 8.360 nan 0.000 0.453 427 R N 0.136 120.677 120.500 0.069 0.000 2.832 427 R HA 0.488 4.827 4.340 -0.000 0.000 0.271 427 R C -0.860 175.529 176.300 0.149 0.000 0.996 427 R CA -0.640 55.506 56.100 0.077 0.000 0.977 427 R CB 1.254 31.585 30.300 0.051 0.000 1.168 427 R HN -0.272 nan 8.270 nan 0.000 0.482 428 T N 0.914 115.542 114.554 0.123 0.000 2.770 428 T HA 0.202 4.552 4.350 -0.000 0.000 0.297 428 T C -0.259 174.442 174.700 0.001 0.000 0.997 428 T CA -0.522 61.696 62.100 0.197 0.000 0.949 428 T CB 1.313 70.264 68.868 0.139 0.000 0.941 428 T HN 0.543 nan 8.240 nan 0.000 0.457 429 S N 2.247 117.738 115.700 -0.349 0.000 2.584 429 S HA 0.332 4.802 4.470 -0.000 0.000 0.273 429 S C 1.611 175.961 174.600 -0.416 0.000 1.311 429 S CA -0.765 57.079 58.200 -0.593 0.000 1.034 429 S CB 0.168 62.725 63.200 -1.071 0.000 0.939 429 S HN 0.675 nan 8.310 nan 0.000 0.513 430 I N 3.244 123.682 120.570 -0.220 0.000 2.530 430 I HA -0.176 3.993 4.170 -0.000 0.000 0.257 430 I C 2.224 178.296 176.117 -0.075 0.000 1.179 430 I CA 1.168 62.414 61.300 -0.091 0.000 1.440 430 I CB -0.312 37.656 38.000 -0.054 0.000 1.087 430 I HN 0.783 nan 8.210 nan 0.000 0.440 431 A N -0.602 122.097 122.820 -0.200 0.000 2.235 431 A HA -0.096 4.224 4.320 -0.000 0.000 0.208 431 A C 1.590 179.208 177.584 0.057 0.000 1.172 431 A CA 0.573 52.549 52.037 -0.102 0.000 0.786 431 A CB -0.702 18.218 19.000 -0.133 0.000 0.804 431 A HN 0.563 nan 8.150 nan 0.000 0.479 432 Y N -2.764 117.590 120.300 0.089 0.000 2.470 432 Y HA 0.279 4.828 4.550 -0.000 0.000 0.284 432 Y C 0.195 176.223 175.900 0.214 0.000 1.188 432 Y CA -0.424 57.742 58.100 0.110 0.000 1.269 432 Y CB 0.242 38.755 38.460 0.089 0.000 1.094 432 Y HN 0.323 nan 8.280 nan 0.000 0.518 433 F N 2.014 122.043 119.950 0.133 0.000 2.872 433 F HA 0.268 4.795 4.527 -0.000 0.000 0.363 433 F C 1.146 176.978 175.800 0.054 0.000 1.357 433 F CA -1.581 56.469 58.000 0.084 0.000 1.174 433 F CB 0.054 39.097 39.000 0.072 0.000 1.860 433 F HN -0.126 nan 8.300 nan 0.000 0.615 434 R N 0.981 121.409 120.500 -0.120 0.000 2.070 434 R HA 0.262 4.602 4.340 -0.000 0.000 0.233 434 R C 0.672 176.815 176.300 -0.263 0.000 1.137 434 R CA 1.205 57.227 56.100 -0.130 0.000 0.945 434 R CB -0.573 29.683 30.300 -0.073 0.000 0.845 434 R HN 0.568 nan 8.270 nan 0.000 0.430 435 G N 0.000 108.528 108.800 -0.453 0.000 5.446 435 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 435 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 435 G CA 0.000 44.844 45.100 -0.427 0.000 0.502 435 G HN 0.000 nan 8.290 nan 0.000 0.925