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 2drj_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKVIIAGNGP SLKEIDYSRL PNDFDVFRCN QFYFEDKYYL GKKCKAVFYN DATA SEQUENCE PSLFFEQYYT LKHLIQNQEY ETELIMCSNY NQAHLENENY VKTFYDYFPD DATA SEQUENCE AHLGYDFFKQ LKDFNAYFKF HEIYFNQRIT SGVYMCAVAI ALGYKEIYLS DATA SEQUENCE GIDFYXXXXX XXXXTKQKNL LKLAPNXXXX XXXXXXXXKN TDIKALEFLE DATA SEQUENCE KTYKIKLYCL CPNSLLANFI GLAPNLNSNF IIQEKNNYTK DILIPSSEAY DATA SEQUENCE GKFS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.774 176.600 0.290 0.000 0.988 2 K CA 0.000 56.361 56.287 0.123 0.000 0.838 2 K CB 0.000 32.586 32.500 0.144 0.000 1.064 3 K N 0.844 121.412 120.400 0.280 0.000 2.098 3 K HA 0.529 4.867 4.320 0.031 0.000 0.258 3 K C -1.154 175.554 176.600 0.180 0.000 0.973 3 K CA -0.787 55.673 56.287 0.289 0.000 0.898 3 K CB 2.024 34.675 32.500 0.253 0.000 1.057 3 K HN 0.243 nan 8.250 nan 0.000 0.447 4 V N 3.619 123.522 119.914 -0.017 0.000 2.709 4 V HA 0.412 4.551 4.120 0.031 0.000 0.308 4 V C -1.481 174.481 176.094 -0.220 0.000 1.062 4 V CA -0.946 61.136 62.300 -0.363 0.000 0.901 4 V CB 1.545 32.620 31.823 -1.247 0.000 1.003 4 V HN 0.520 nan 8.190 nan 0.000 0.425 5 I N 7.359 127.773 120.570 -0.261 0.000 2.331 5 I HA 0.466 4.655 4.170 0.031 0.000 0.292 5 I C 0.097 176.080 176.117 -0.223 0.000 0.998 5 I CA 0.052 61.197 61.300 -0.259 0.000 1.267 5 I CB 1.317 39.048 38.000 -0.448 0.000 1.386 5 I HN 0.413 nan 8.210 nan 0.000 0.476 6 I N 5.725 126.186 120.570 -0.182 0.000 2.354 6 I HA 0.626 4.815 4.170 0.031 0.000 0.292 6 I C -0.047 176.018 176.117 -0.087 0.000 0.989 6 I CA -0.608 60.620 61.300 -0.120 0.000 1.188 6 I CB 1.501 39.416 38.000 -0.142 0.000 1.342 6 I HN 0.638 nan 8.210 nan 0.000 0.457 7 A N 5.134 127.923 122.820 -0.051 0.000 2.318 7 A HA 0.773 5.112 4.320 0.031 0.000 0.317 7 A C 0.213 177.766 177.584 -0.052 0.000 1.159 7 A CA -0.436 51.568 52.037 -0.056 0.000 0.799 7 A CB 1.111 20.097 19.000 -0.023 0.000 1.194 7 A HN 0.800 nan 8.150 nan 0.000 0.479 8 G N 0.422 109.175 108.800 -0.077 0.000 2.553 8 G HA2 0.371 4.350 3.960 0.031 0.000 0.278 8 G HA3 0.371 4.350 3.960 0.031 0.000 0.278 8 G C 0.038 174.898 174.900 -0.067 0.000 1.349 8 G CA -0.448 44.604 45.100 -0.079 0.000 1.037 8 G HN 0.658 nan 8.290 nan 0.000 0.508 9 N N -0.153 118.499 118.700 -0.079 0.000 2.416 9 N HA 0.170 4.929 4.740 0.031 0.000 0.267 9 N C 0.803 176.249 175.510 -0.106 0.000 1.294 9 N CA -0.151 52.866 53.050 -0.055 0.000 0.891 9 N CB 1.120 39.598 38.487 -0.016 0.000 1.238 9 N HN 0.555 nan 8.380 nan 0.000 0.508 10 G N 1.423 110.114 108.800 -0.181 0.000 2.667 10 G HA2 0.137 4.116 3.960 0.031 0.000 0.250 10 G HA3 0.137 4.116 3.960 0.031 0.000 0.250 10 G C -1.297 173.507 174.900 -0.161 0.000 1.212 10 G CA -0.672 44.293 45.100 -0.224 0.000 0.874 10 G HN -0.044 nan 8.290 nan 0.000 0.561 11 P HA -0.162 nan 4.420 nan 0.000 0.217 11 P C 2.114 179.329 177.300 -0.141 0.000 1.148 11 P CA 1.932 64.967 63.100 -0.109 0.000 0.828 11 P CB 0.079 31.734 31.700 -0.075 0.000 0.783 12 S N -1.187 114.421 115.700 -0.153 0.000 2.507 12 S HA -0.102 4.387 4.470 0.031 0.000 0.235 12 S C 1.775 176.253 174.600 -0.204 0.000 0.988 12 S CA 0.477 58.582 58.200 -0.158 0.000 0.944 12 S CB -1.474 61.641 63.200 -0.142 0.000 0.762 12 S HN 0.021 nan 8.310 nan 0.000 0.526 13 L N 1.844 122.935 121.223 -0.220 0.000 2.043 13 L HA -0.073 4.286 4.340 0.031 0.000 0.212 13 L C 2.067 178.640 176.870 -0.494 0.000 1.075 13 L CA 1.846 56.527 54.840 -0.265 0.000 0.752 13 L CB -0.661 41.289 42.059 -0.182 0.000 0.891 13 L HN 0.184 nan 8.230 nan 0.000 0.432 14 K N -0.419 119.623 120.400 -0.596 0.000 2.442 14 K HA -0.063 4.275 4.320 0.031 0.000 0.198 14 K C 0.815 177.263 176.600 -0.253 0.000 1.042 14 K CA 1.084 56.965 56.287 -0.676 0.000 0.958 14 K CB -0.065 32.198 32.500 -0.396 0.000 0.766 14 K HN 0.498 nan 8.250 nan 0.000 0.474 15 E N 0.757 120.836 120.200 -0.202 0.000 2.736 15 E HA 0.156 4.525 4.350 0.031 0.000 0.208 15 E C -0.526 175.980 176.600 -0.156 0.000 0.996 15 E CA -0.219 56.112 56.400 -0.116 0.000 1.104 15 E CB 0.423 30.069 29.700 -0.090 0.000 1.111 15 E HN 0.210 nan 8.360 nan 0.000 0.455 16 I N 1.634 122.046 120.570 -0.264 0.000 2.692 16 I HA -0.038 4.151 4.170 0.031 0.000 0.284 16 I C 0.544 176.422 176.117 -0.399 0.000 1.159 16 I CA 0.042 61.068 61.300 -0.456 0.000 1.423 16 I CB 0.382 37.870 38.000 -0.853 0.000 1.380 16 I HN -0.027 nan 8.210 nan 0.000 0.580 17 D N 5.710 125.939 120.400 -0.285 0.000 2.411 17 D HA 0.095 4.753 4.640 0.031 0.000 0.225 17 D C 0.335 176.537 176.300 -0.164 0.000 1.156 17 D CA -0.061 53.856 54.000 -0.138 0.000 0.874 17 D CB 0.398 41.157 40.800 -0.068 0.000 1.034 17 D HN 0.303 nan 8.370 nan 0.000 0.502 18 Y N 1.436 121.740 120.300 0.007 0.000 2.561 18 Y HA -0.104 4.465 4.550 0.031 0.000 0.291 18 Y C 2.596 178.499 175.900 0.004 0.000 1.141 18 Y CA 0.743 58.847 58.100 0.007 0.000 1.303 18 Y CB -0.084 38.441 38.460 0.107 0.000 1.015 18 Y HN 0.431 nan 8.280 nan 0.000 0.547 19 S N 0.441 116.220 115.700 0.131 0.000 2.419 19 S HA -0.193 4.295 4.470 0.031 0.000 0.233 19 S C 1.690 176.299 174.600 0.016 0.000 1.016 19 S CA 0.917 59.160 58.200 0.072 0.000 0.974 19 S CB -0.323 62.910 63.200 0.054 0.000 0.786 19 S HN 0.478 nan 8.310 nan 0.000 0.492 20 R N 0.069 120.554 120.500 -0.026 0.000 2.310 20 R HA 0.345 4.704 4.340 0.031 0.000 0.202 20 R C -0.296 175.910 176.300 -0.155 0.000 0.933 20 R CA -0.230 55.824 56.100 -0.077 0.000 1.054 20 R CB -0.306 29.948 30.300 -0.076 0.000 0.985 20 R HN 0.308 nan 8.270 nan 0.000 0.489 21 L N 3.154 124.287 121.223 -0.150 0.000 2.433 21 L HA 0.096 4.455 4.340 0.031 0.000 0.275 21 L C -1.529 175.212 176.870 -0.216 0.000 1.128 21 L CA -1.679 53.003 54.840 -0.263 0.000 0.875 21 L CB 0.869 42.834 42.059 -0.157 0.000 1.171 21 L HN -0.104 nan 8.230 nan 0.000 0.463 22 P HA -0.260 nan 4.420 nan 0.000 0.218 22 P C 0.475 177.781 177.300 0.011 0.000 1.150 22 P CA 1.453 64.389 63.100 -0.273 0.000 0.841 22 P CB 0.105 31.478 31.700 -0.544 0.000 0.784 23 N N -2.876 115.954 118.700 0.218 0.000 2.884 23 N HA -0.177 4.582 4.740 0.031 0.000 0.210 23 N C -0.225 175.271 175.510 -0.023 0.000 0.941 23 N CA 2.003 55.145 53.050 0.154 0.000 1.131 23 N CB -1.966 36.572 38.487 0.085 0.000 0.965 23 N HN 0.296 nan 8.380 nan 0.000 0.591 24 D N -0.005 120.391 120.400 -0.008 0.000 2.425 24 D HA 0.575 5.234 4.640 0.031 0.000 0.240 24 D C -0.935 175.370 176.300 0.009 0.000 1.080 24 D CA -0.419 53.517 54.000 -0.106 0.000 0.836 24 D CB 0.339 41.108 40.800 -0.050 0.000 1.125 24 D HN 0.167 nan 8.370 nan 0.000 0.525 25 F N 0.362 120.286 119.950 -0.044 0.000 2.693 25 F HA 0.540 5.085 4.527 0.031 0.000 0.309 25 F C -1.171 174.622 175.800 -0.012 0.000 1.129 25 F CA -1.123 56.844 58.000 -0.056 0.000 0.948 25 F CB 0.953 39.855 39.000 -0.163 0.000 1.315 25 F HN -0.076 nan 8.300 nan 0.000 0.447 26 D N 1.231 121.793 120.400 0.269 0.000 2.229 26 D HA 0.633 5.292 4.640 0.031 0.000 0.249 26 D C -0.888 175.542 176.300 0.216 0.000 1.027 26 D CA -0.268 53.858 54.000 0.210 0.000 0.923 26 D CB 2.533 43.461 40.800 0.212 0.000 1.174 26 D HN 0.469 nan 8.370 nan 0.000 0.443 27 V N 2.197 122.259 119.914 0.247 0.000 2.540 27 V HA 0.403 4.541 4.120 0.031 0.000 0.302 27 V C -0.501 175.807 176.094 0.358 0.000 1.035 27 V CA -0.742 61.684 62.300 0.210 0.000 0.873 27 V CB 1.381 33.347 31.823 0.240 0.000 0.992 27 V HN 0.394 nan 8.190 nan 0.000 0.428 28 F N 4.937 124.854 119.950 -0.056 0.000 2.411 28 F HA 0.652 5.198 4.527 0.032 0.000 0.352 28 F C 0.559 176.290 175.800 -0.114 0.000 1.123 28 F CA -0.974 57.003 58.000 -0.038 0.000 1.044 28 F CB 1.582 40.542 39.000 -0.067 0.000 1.135 28 F HN 0.327 nan 8.300 nan 0.000 0.461 29 R N 2.080 122.539 120.500 -0.069 0.000 2.892 29 R HA 0.710 5.069 4.340 0.031 0.000 0.265 29 R C -0.916 175.248 176.300 -0.227 0.000 1.025 29 R CA -0.732 55.198 56.100 -0.284 0.000 0.982 29 R CB 1.745 31.538 30.300 -0.845 0.000 1.185 29 R HN 0.832 nan 8.270 nan 0.000 0.484 30 C N -0.754 118.489 119.300 -0.096 0.000 3.241 30 C HA 0.607 5.086 4.460 0.031 0.000 0.312 30 C C 0.332 175.457 174.990 0.225 0.000 1.350 30 C CA -0.784 58.246 59.018 0.020 0.000 1.415 30 C CB 1.292 29.039 27.740 0.011 0.000 1.770 30 C HN 0.950 nan 8.230 nan 0.000 0.466 31 N N 0.771 119.622 118.700 0.252 0.000 1.156 31 N HA -0.268 4.491 4.740 0.031 0.000 0.125 31 N C 0.017 175.657 175.510 0.216 0.000 0.726 31 N CA 1.897 55.131 53.050 0.307 0.000 0.887 31 N CB -0.934 37.625 38.487 0.119 0.000 1.163 31 N HN 0.982 nan 8.380 nan 0.000 0.564 32 Q N 1.575 121.226 119.800 -0.247 0.000 2.414 32 Q HA 0.270 4.628 4.340 0.031 0.000 0.286 32 Q C 1.129 176.605 176.000 -0.874 0.000 0.941 32 Q CA -0.093 55.091 55.803 -1.032 0.000 0.951 32 Q CB -0.988 26.708 28.738 -1.736 0.000 1.188 32 Q HN 0.569 nan 8.270 nan 0.000 0.418 33 F N -1.286 118.465 119.950 -0.333 0.000 2.202 33 F HA -0.248 4.298 4.527 0.031 0.000 0.301 33 F C 1.400 177.183 175.800 -0.030 0.000 1.082 33 F CA 0.667 58.591 58.000 -0.127 0.000 1.313 33 F CB -0.765 38.218 39.000 -0.027 0.000 1.024 33 F HN 0.311 nan 8.300 nan 0.000 0.495 34 Y N -2.513 117.307 120.300 -0.801 0.000 2.632 34 Y HA 0.134 4.703 4.550 0.031 0.000 0.301 34 Y C 1.289 177.385 175.900 0.326 0.000 1.172 34 Y CA -0.683 57.225 58.100 -0.320 0.000 1.328 34 Y CB -1.718 36.395 38.460 -0.578 0.000 1.016 34 Y HN -0.007 nan 8.280 nan 0.000 0.529 35 F N 2.326 122.075 119.950 -0.335 0.000 2.451 35 F HA -0.060 4.487 4.527 0.032 0.000 0.299 35 F C 1.217 177.080 175.800 0.106 0.000 1.101 35 F CA -0.273 57.697 58.000 -0.050 0.000 1.436 35 F CB -1.090 37.821 39.000 -0.147 0.000 1.074 35 F HN 0.310 nan 8.300 nan 0.000 0.553 36 E N 1.339 121.711 120.200 0.285 0.000 2.481 36 E HA -0.112 4.257 4.350 0.031 0.000 0.263 36 E C 0.529 177.111 176.600 -0.030 0.000 0.992 36 E CA 0.470 57.012 56.400 0.237 0.000 0.938 36 E CB 0.293 30.194 29.700 0.335 0.000 0.933 36 E HN 0.316 nan 8.360 nan 0.000 0.453 37 D N 2.867 123.257 120.400 -0.017 0.000 2.355 37 D HA -0.013 4.646 4.640 0.031 0.000 0.218 37 D C -0.143 175.857 176.300 -0.499 0.000 1.004 37 D CA 0.484 54.342 54.000 -0.236 0.000 0.880 37 D CB 0.192 41.019 40.800 0.045 0.000 0.911 37 D HN 0.364 nan 8.370 nan 0.000 0.528 38 K N -0.900 119.113 120.400 -0.645 0.000 2.555 38 K HA 0.215 4.554 4.320 0.031 0.000 0.279 38 K C -1.245 174.881 176.600 -0.791 0.000 0.986 38 K CA -0.820 54.986 56.287 -0.801 0.000 0.880 38 K CB 1.273 33.255 32.500 -0.864 0.000 1.474 38 K HN -0.163 nan 8.250 nan 0.000 0.433 39 Y N 1.847 121.938 120.300 -0.348 0.000 2.734 39 Y HA 0.019 4.588 4.550 0.031 0.000 0.353 39 Y C 0.559 176.503 175.900 0.073 0.000 1.244 39 Y CA -0.103 57.941 58.100 -0.093 0.000 1.950 39 Y CB -0.514 37.899 38.460 -0.078 0.000 2.028 39 Y HN 0.557 nan 8.280 nan 0.000 0.421 40 Y N -0.147 120.369 120.300 0.360 0.000 2.384 40 Y HA -0.195 4.374 4.550 0.031 0.000 0.289 40 Y C 1.385 177.605 175.900 0.534 0.000 1.152 40 Y CA 1.191 59.548 58.100 0.428 0.000 1.258 40 Y CB -0.185 38.456 38.460 0.302 0.000 0.979 40 Y HN 0.453 nan 8.280 nan 0.000 0.549 41 L N -1.366 120.234 121.223 0.629 0.000 3.298 41 L HA 0.403 4.762 4.340 0.031 0.000 0.296 41 L C 0.832 178.070 176.870 0.612 0.000 1.237 41 L CA 0.048 55.174 54.840 0.476 0.000 1.038 41 L CB 0.269 42.484 42.059 0.260 0.000 1.423 41 L HN 0.225 nan 8.230 nan 0.000 0.605 42 G N 0.806 110.009 108.800 0.672 0.000 2.760 42 G HA2 -0.268 3.711 3.960 0.031 0.000 0.246 42 G HA3 -0.268 3.711 3.960 0.031 0.000 0.246 42 G C 0.116 175.144 174.900 0.213 0.000 1.359 42 G CA -0.084 45.247 45.100 0.386 0.000 0.861 42 G HN 0.191 nan 8.290 nan 0.000 0.541 43 K N -0.156 120.176 120.400 -0.112 0.000 2.323 43 K HA 0.108 4.446 4.320 0.031 0.000 0.197 43 K C 0.925 177.594 176.600 0.115 0.000 1.043 43 K CA 0.638 56.763 56.287 -0.271 0.000 0.997 43 K CB 0.164 32.312 32.500 -0.586 0.000 0.807 43 K HN 0.365 nan 8.250 nan 0.000 0.497 44 K N 1.051 121.521 120.400 0.117 0.000 2.234 44 K HA 0.259 4.597 4.320 0.031 0.000 0.277 44 K C -1.022 175.682 176.600 0.174 0.000 1.038 44 K CA -0.520 55.841 56.287 0.125 0.000 0.888 44 K CB 1.476 34.012 32.500 0.060 0.000 1.091 44 K HN -0.001 nan 8.250 nan 0.000 0.467 45 C N 2.515 121.909 119.300 0.156 0.000 2.411 45 C HA 0.261 4.739 4.460 0.031 0.000 0.330 45 C C 1.491 176.552 174.990 0.119 0.000 1.224 45 C CA -0.807 58.283 59.018 0.120 0.000 1.770 45 C CB 1.460 29.204 27.740 0.005 0.000 2.297 45 C HN 0.865 nan 8.230 nan 0.000 0.507 46 K N 1.550 122.060 120.400 0.184 0.000 2.116 46 K HA 0.301 4.640 4.320 0.031 0.000 0.203 46 K C 0.403 177.048 176.600 0.075 0.000 1.052 46 K CA 1.193 57.603 56.287 0.205 0.000 0.952 46 K CB 0.051 32.781 32.500 0.384 0.000 0.729 46 K HN 0.872 nan 8.250 nan 0.000 0.446 47 A N -0.026 122.772 122.820 -0.037 0.000 2.547 47 A HA 0.563 4.901 4.320 0.031 0.000 0.297 47 A C -1.307 176.084 177.584 -0.322 0.000 1.056 47 A CA -0.473 51.346 52.037 -0.364 0.000 0.688 47 A CB 1.450 19.891 19.000 -0.932 0.000 1.282 47 A HN 0.174 nan 8.150 nan 0.000 0.400 48 V N -0.976 118.700 119.914 -0.396 0.000 2.628 48 V HA 0.958 5.097 4.120 0.031 0.000 0.306 48 V C -1.131 174.611 176.094 -0.588 0.000 1.045 48 V CA -0.904 61.122 62.300 -0.456 0.000 0.905 48 V CB 1.285 32.819 31.823 -0.482 0.000 0.997 48 V HN 0.686 nan 8.190 nan 0.000 0.436 49 F N 3.429 123.009 119.950 -0.617 0.000 2.529 49 F HA 0.791 5.336 4.527 0.031 0.000 0.320 49 F C -0.575 174.939 175.800 -0.475 0.000 1.118 49 F CA -0.560 57.203 58.000 -0.395 0.000 0.915 49 F CB 2.056 40.919 39.000 -0.229 0.000 1.161 49 F HN 0.535 nan 8.300 nan 0.000 0.445 50 Y N 1.137 121.576 120.300 0.232 0.000 2.477 50 Y HA 0.382 4.950 4.550 0.030 0.000 0.347 50 Y C -0.071 175.936 175.900 0.179 0.000 0.981 50 Y CA -1.464 56.756 58.100 0.200 0.000 1.033 50 Y CB 1.403 39.957 38.460 0.155 0.000 1.245 50 Y HN 0.417 nan 8.280 nan 0.000 0.455 51 N N 3.638 122.513 118.700 0.292 0.000 2.492 51 N HA 0.081 4.839 4.740 0.031 0.000 0.260 51 N C -1.908 173.730 175.510 0.214 0.000 1.215 51 N CA -1.668 51.475 53.050 0.156 0.000 0.923 51 N CB 0.794 39.358 38.487 0.127 0.000 1.092 51 N HN 0.374 nan 8.380 nan 0.000 0.448 52 P HA -0.144 nan 4.420 nan 0.000 0.217 52 P C 0.962 178.408 177.300 0.243 0.000 1.148 52 P CA 1.367 64.561 63.100 0.157 0.000 0.828 52 P CB 0.188 31.917 31.700 0.047 0.000 0.783 53 S N -1.606 114.212 115.700 0.196 0.000 2.489 53 S HA 0.013 4.501 4.470 0.031 0.000 0.228 53 S C 1.390 176.132 174.600 0.236 0.000 0.995 53 S CA 0.707 59.033 58.200 0.210 0.000 0.934 53 S CB -0.939 62.351 63.200 0.149 0.000 0.771 53 S HN 0.127 nan 8.310 nan 0.000 0.522 54 L N -0.228 121.126 121.223 0.217 0.000 3.014 54 L HA 0.452 4.811 4.340 0.031 0.000 0.263 54 L C 1.268 178.212 176.870 0.124 0.000 1.207 54 L CA -0.174 54.770 54.840 0.174 0.000 1.017 54 L CB -0.144 41.986 42.059 0.117 0.000 1.360 54 L HN 0.179 nan 8.230 nan 0.000 0.560 55 F N 0.924 120.910 119.950 0.060 0.000 2.161 55 F HA -0.293 4.257 4.527 0.037 0.000 0.300 55 F C 2.192 177.890 175.800 -0.170 0.000 1.089 55 F CA 1.762 59.733 58.000 -0.049 0.000 1.282 55 F CB -0.028 38.956 39.000 -0.026 0.000 1.010 55 F HN 0.145 nan 8.300 nan 0.000 0.485 56 F N 1.408 121.271 119.950 -0.145 0.000 2.134 56 F HA -0.169 4.377 4.527 0.031 0.000 0.299 56 F C 2.019 177.646 175.800 -0.290 0.000 1.097 56 F CA 2.114 59.890 58.000 -0.374 0.000 1.264 56 F CB -0.517 38.096 39.000 -0.644 0.000 1.001 56 F HN -0.003 nan 8.300 nan 0.000 0.479 57 E N -0.478 119.545 120.200 -0.296 0.000 2.170 57 E HA -0.110 4.259 4.350 0.031 0.000 0.191 57 E C 2.158 178.590 176.600 -0.280 0.000 0.981 57 E CA 0.701 56.943 56.400 -0.264 0.000 0.830 57 E CB -0.246 29.432 29.700 -0.037 0.000 0.775 57 E HN 0.383 nan 8.360 nan 0.000 0.470 58 Q N -0.464 119.069 119.800 -0.445 0.000 2.123 58 Q HA -0.136 4.223 4.340 0.031 0.000 0.199 58 Q C 1.862 177.347 176.000 -0.858 0.000 0.966 58 Q CA 1.049 56.363 55.803 -0.814 0.000 0.845 58 Q CB -0.277 27.578 28.738 -1.473 0.000 0.907 58 Q HN 0.418 nan 8.270 nan 0.000 0.439 59 Y N 0.268 120.020 120.300 -0.913 0.000 2.133 59 Y HA -0.302 4.269 4.550 0.034 0.000 0.287 59 Y C 2.279 177.985 175.900 -0.324 0.000 1.134 59 Y CA 1.684 59.387 58.100 -0.661 0.000 1.133 59 Y CB -0.566 37.458 38.460 -0.726 0.000 0.987 59 Y HN 0.129 nan 8.280 nan 0.000 0.502 60 Y N 0.385 120.497 120.300 -0.313 0.000 2.114 60 Y HA -0.359 4.210 4.550 0.031 0.000 0.282 60 Y C 2.358 178.070 175.900 -0.314 0.000 1.165 60 Y CA 2.283 60.194 58.100 -0.316 0.000 1.148 60 Y CB -0.385 37.824 38.460 -0.418 0.000 0.972 60 Y HN 0.139 nan 8.280 nan 0.000 0.504 61 T N 0.816 115.160 114.554 -0.350 0.000 2.777 61 T HA -0.187 4.181 4.350 0.031 0.000 0.266 61 T C 1.690 176.148 174.700 -0.403 0.000 1.040 61 T CA 1.238 63.087 62.100 -0.418 0.000 1.141 61 T CB -0.567 68.056 68.868 -0.408 0.000 0.868 61 T HN 0.281 nan 8.240 nan 0.000 0.444 62 L N 1.469 122.443 121.223 -0.414 0.000 2.012 62 L HA -0.080 4.279 4.340 0.031 0.000 0.210 62 L C 2.206 178.922 176.870 -0.256 0.000 1.073 62 L CA 1.817 56.488 54.840 -0.281 0.000 0.748 62 L CB -0.486 41.459 42.059 -0.190 0.000 0.891 62 L HN -0.019 nan 8.230 nan 0.000 0.431 63 K N -1.060 119.124 120.400 -0.361 0.000 2.103 63 K HA -0.265 4.074 4.320 0.031 0.000 0.207 63 K C 2.188 178.669 176.600 -0.199 0.000 1.048 63 K CA 1.849 57.962 56.287 -0.290 0.000 0.930 63 K CB -0.699 31.610 32.500 -0.318 0.000 0.716 63 K HN 0.557 nan 8.250 nan 0.000 0.444 64 H N 1.161 120.038 119.070 -0.321 0.000 2.353 64 H HA -0.001 4.574 4.556 0.031 0.000 0.300 64 H C 2.034 177.265 175.328 -0.162 0.000 1.090 64 H CA 1.477 57.366 56.048 -0.266 0.000 1.327 64 H CB -0.179 29.371 29.762 -0.355 0.000 1.383 64 H HN 0.023 nan 8.280 nan 0.000 0.508 65 L N -0.334 120.791 121.223 -0.163 0.000 2.046 65 L HA -0.168 4.191 4.340 0.031 0.000 0.208 65 L C 2.478 179.320 176.870 -0.047 0.000 1.077 65 L CA 1.324 56.122 54.840 -0.070 0.000 0.747 65 L CB -0.380 41.711 42.059 0.054 0.000 0.896 65 L HN 0.357 nan 8.230 nan 0.000 0.432 66 I N -0.141 120.393 120.570 -0.061 0.000 2.163 66 I HA -0.294 3.895 4.170 0.031 0.000 0.240 66 I C 2.722 178.792 176.117 -0.080 0.000 1.081 66 I CA 1.403 62.683 61.300 -0.033 0.000 1.353 66 I CB -0.186 37.789 38.000 -0.041 0.000 1.054 66 I HN 0.367 nan 8.210 nan 0.000 0.407 67 Q N 0.729 120.449 119.800 -0.133 0.000 2.224 67 Q HA -0.210 4.149 4.340 0.031 0.000 0.203 67 Q C 1.574 177.473 176.000 -0.168 0.000 0.970 67 Q CA 1.758 57.481 55.803 -0.134 0.000 0.865 67 Q CB -0.478 28.182 28.738 -0.130 0.000 0.922 67 Q HN 0.313 nan 8.270 nan 0.000 0.445 68 N N 0.185 118.732 118.700 -0.256 0.000 2.398 68 N HA -0.022 4.737 4.740 0.031 0.000 0.188 68 N C -0.529 174.904 175.510 -0.128 0.000 1.122 68 N CA 0.385 53.282 53.050 -0.255 0.000 0.866 68 N CB 0.142 38.345 38.487 -0.473 0.000 0.970 68 N HN 0.398 nan 8.380 nan 0.000 0.462 69 Q N -0.813 118.930 119.800 -0.095 0.000 2.481 69 Q HA -0.251 4.108 4.340 0.031 0.000 0.272 69 Q C 0.171 176.139 176.000 -0.053 0.000 1.157 69 Q CA 1.037 56.803 55.803 -0.061 0.000 0.935 69 Q CB -1.479 27.220 28.738 -0.065 0.000 1.338 69 Q HN 0.605 nan 8.270 nan 0.000 0.494 70 E N -1.009 119.188 120.200 -0.006 0.000 2.216 70 E HA -0.022 4.347 4.350 0.031 0.000 0.192 70 E C -0.184 176.298 176.600 -0.198 0.000 0.988 70 E CA 0.936 57.340 56.400 0.007 0.000 0.834 70 E CB 0.276 30.077 29.700 0.168 0.000 0.772 70 E HN 0.381 nan 8.360 nan 0.000 0.479 71 Y N -0.646 119.724 120.300 0.117 0.000 2.609 71 Y HA 0.316 4.885 4.550 0.032 0.000 0.336 71 Y C -0.537 175.409 175.900 0.076 0.000 1.129 71 Y CA -1.013 57.176 58.100 0.148 0.000 1.040 71 Y CB 1.971 40.627 38.460 0.326 0.000 1.310 71 Y HN -0.238 nan 8.280 nan 0.000 0.460 72 E N 0.135 120.480 120.200 0.241 0.000 2.299 72 E HA 0.712 5.080 4.350 0.031 0.000 0.265 72 E C -1.335 175.355 176.600 0.150 0.000 0.911 72 E CA -1.040 55.446 56.400 0.142 0.000 0.789 72 E CB 2.742 32.486 29.700 0.073 0.000 1.246 72 E HN 0.460 nan 8.360 nan 0.000 0.427 73 T N -0.016 114.597 114.554 0.098 0.000 2.932 73 T HA 0.109 4.478 4.350 0.031 0.000 0.318 73 T C -0.057 174.679 174.700 0.060 0.000 1.265 73 T CA -0.495 61.647 62.100 0.069 0.000 1.036 73 T CB 1.755 70.644 68.868 0.035 0.000 1.209 73 T HN 0.606 nan 8.240 nan 0.000 0.484 74 E N 2.497 122.730 120.200 0.056 0.000 2.086 74 E HA 0.213 4.582 4.350 0.031 0.000 0.190 74 E C -0.051 176.590 176.600 0.068 0.000 0.975 74 E CA 0.588 57.026 56.400 0.064 0.000 0.813 74 E CB 0.268 30.010 29.700 0.070 0.000 0.768 74 E HN 0.560 nan 8.360 nan 0.000 0.457 75 L N 1.263 122.494 121.223 0.015 0.000 2.342 75 L HA 0.496 4.855 4.340 0.031 0.000 0.271 75 L C -0.601 176.247 176.870 -0.038 0.000 1.008 75 L CA -0.815 54.030 54.840 0.008 0.000 0.818 75 L CB 2.191 44.168 42.059 -0.137 0.000 1.296 75 L HN -0.007 nan 8.230 nan 0.000 0.427 76 I N 2.876 123.504 120.570 0.097 0.000 2.410 76 I HA 0.403 4.592 4.170 0.031 0.000 0.286 76 I C -0.470 175.738 176.117 0.151 0.000 1.009 76 I CA -0.294 61.078 61.300 0.119 0.000 1.111 76 I CB 1.578 39.777 38.000 0.331 0.000 1.262 76 I HN 0.401 nan 8.210 nan 0.000 0.443 77 M N 5.155 124.674 119.600 -0.135 0.000 2.336 77 M HA 0.314 4.813 4.480 0.031 0.000 0.342 77 M C -0.668 175.703 176.300 0.119 0.000 1.128 77 M CA -0.454 54.746 55.300 -0.167 0.000 1.016 77 M CB 1.901 33.955 32.600 -0.909 0.000 1.665 77 M HN 0.616 nan 8.290 nan 0.000 0.445 78 C N 2.566 121.854 119.300 -0.020 0.000 2.285 78 C HA 0.430 4.909 4.460 0.031 0.000 0.335 78 C C 0.722 175.599 174.990 -0.187 0.000 1.267 78 C CA -0.222 58.696 59.018 -0.167 0.000 1.762 78 C CB -0.156 27.065 27.740 -0.865 0.000 2.365 78 C HN 0.874 nan 8.230 nan 0.000 0.527 79 S N 6.904 122.484 115.700 -0.201 0.000 3.919 79 S HA 0.131 4.619 4.470 0.031 0.000 0.245 79 S C 0.367 174.513 174.600 -0.757 0.000 1.344 79 S CA -0.302 57.499 58.200 -0.665 0.000 0.896 79 S CB -0.809 61.841 63.200 -0.916 0.000 1.557 79 S HN 0.930 nan 8.310 nan 0.000 0.468 80 N N 1.080 119.499 118.700 -0.468 0.000 2.502 80 N HA 0.301 5.060 4.740 0.031 0.000 0.280 80 N C -0.491 174.660 175.510 -0.598 0.000 1.223 80 N CA -0.755 52.030 53.050 -0.441 0.000 0.966 80 N CB 0.564 38.884 38.487 -0.278 0.000 1.203 80 N HN 0.318 nan 8.380 nan 0.000 0.565 81 Y N -2.255 117.830 120.300 -0.359 0.000 2.610 81 Y HA 0.256 4.824 4.550 0.030 0.000 0.254 81 Y C -0.364 174.944 175.900 -0.985 0.000 1.110 81 Y CA -0.597 57.144 58.100 -0.598 0.000 1.238 81 Y CB 0.304 38.569 38.460 -0.324 0.000 1.322 81 Y HN 0.393 nan 8.280 nan 0.000 0.547 82 N N 2.270 120.611 118.700 -0.599 0.000 2.671 82 N HA -0.170 4.588 4.740 0.031 0.000 0.261 82 N C -1.434 173.951 175.510 -0.208 0.000 1.053 82 N CA 0.760 53.571 53.050 -0.399 0.000 0.732 82 N CB -0.755 37.454 38.487 -0.463 0.000 0.887 82 N HN 0.315 nan 8.380 nan 0.000 0.546 83 Q N -0.957 118.746 119.800 -0.161 0.000 2.269 83 Q HA 0.533 4.892 4.340 0.031 0.000 0.263 83 Q C 0.799 176.702 176.000 -0.161 0.000 0.983 83 Q CA 0.029 55.747 55.803 -0.142 0.000 0.777 83 Q CB 1.526 30.084 28.738 -0.300 0.000 1.273 83 Q HN 0.270 nan 8.270 nan 0.000 0.440 84 A N 2.672 125.460 122.820 -0.054 0.000 1.927 84 A HA -0.265 4.074 4.320 0.031 0.000 0.220 84 A C 1.464 179.026 177.584 -0.037 0.000 1.185 84 A CA 2.330 54.343 52.037 -0.039 0.000 0.639 84 A CB -0.774 18.226 19.000 -0.000 0.000 0.820 84 A HN 0.834 nan 8.150 nan 0.000 0.451 85 H N -1.320 117.710 119.070 -0.067 0.000 2.546 85 H HA 0.183 4.758 4.556 0.031 0.000 0.277 85 H C 1.486 176.787 175.328 -0.044 0.000 1.004 85 H CA 1.161 57.170 56.048 -0.065 0.000 1.231 85 H CB -0.416 29.295 29.762 -0.086 0.000 1.382 85 H HN 0.495 nan 8.280 nan 0.000 0.580 86 L N 0.328 121.305 121.223 -0.409 0.000 2.575 86 L HA 0.200 4.559 4.340 0.031 0.000 0.228 86 L C 0.558 177.370 176.870 -0.095 0.000 1.075 86 L CA 0.202 54.892 54.840 -0.250 0.000 0.867 86 L CB 0.360 42.246 42.059 -0.289 0.000 1.097 86 L HN 0.299 nan 8.230 nan 0.000 0.485 87 E N -0.810 119.328 120.200 -0.104 0.000 2.416 87 E HA 0.127 4.496 4.350 0.031 0.000 0.280 87 E C -1.343 175.198 176.600 -0.100 0.000 1.055 87 E CA -0.794 55.567 56.400 -0.065 0.000 0.825 87 E CB 1.160 30.827 29.700 -0.056 0.000 1.312 87 E HN -0.189 nan 8.360 nan 0.000 0.452 88 N N 1.025 119.651 118.700 -0.124 0.000 2.411 88 N HA 0.035 4.793 4.740 0.031 0.000 0.259 88 N C 0.201 175.586 175.510 -0.207 0.000 1.103 88 N CA 0.209 53.097 53.050 -0.269 0.000 0.954 88 N CB 1.367 39.473 38.487 -0.635 0.000 1.085 88 N HN 0.498 nan 8.380 nan 0.000 0.485 89 E N 3.047 123.149 120.200 -0.164 0.000 2.150 89 E HA -0.060 4.309 4.350 0.031 0.000 0.193 89 E C 0.963 177.525 176.600 -0.063 0.000 0.985 89 E CA 1.199 57.544 56.400 -0.092 0.000 0.814 89 E CB 0.011 29.670 29.700 -0.068 0.000 0.752 89 E HN 0.709 nan 8.360 nan 0.000 0.466 90 N N -0.812 117.816 118.700 -0.121 0.000 2.104 90 N HA -0.189 4.570 4.740 0.031 0.000 0.190 90 N C 1.628 177.173 175.510 0.058 0.000 1.024 90 N CA 1.213 54.227 53.050 -0.059 0.000 0.853 90 N CB -0.293 38.125 38.487 -0.115 0.000 1.008 90 N HN 0.299 nan 8.380 nan 0.000 0.424 91 Y N 0.573 120.805 120.300 -0.114 0.000 2.242 91 Y HA -0.146 4.421 4.550 0.028 0.000 0.291 91 Y C 2.438 178.368 175.900 0.049 0.000 1.137 91 Y CA 0.118 58.161 58.100 -0.095 0.000 1.181 91 Y CB -0.099 38.318 38.460 -0.072 0.000 0.989 91 Y HN -0.056 nan 8.280 nan 0.000 0.527 92 V N 0.627 120.639 119.914 0.163 0.000 2.295 92 V HA -0.328 3.811 4.120 0.031 0.000 0.246 92 V C 2.339 178.519 176.094 0.142 0.000 1.049 92 V CA 1.947 64.298 62.300 0.085 0.000 1.024 92 V CB -0.564 31.251 31.823 -0.013 0.000 0.648 92 V HN 0.332 nan 8.190 nan 0.000 0.447 93 K N 0.450 120.926 120.400 0.127 0.000 2.074 93 K HA -0.220 4.119 4.320 0.031 0.000 0.209 93 K C 1.871 178.593 176.600 0.202 0.000 1.048 93 K CA 2.114 58.487 56.287 0.143 0.000 0.926 93 K CB -0.239 32.320 32.500 0.097 0.000 0.713 93 K HN 0.671 nan 8.250 nan 0.000 0.444 94 T N -2.073 112.617 114.554 0.226 0.000 3.105 94 T HA 0.036 4.405 4.350 0.031 0.000 0.253 94 T C 1.250 176.173 174.700 0.371 0.000 1.047 94 T CA -0.443 61.830 62.100 0.287 0.000 0.944 94 T CB -0.252 68.814 68.868 0.330 0.000 1.016 94 T HN 0.215 nan 8.240 nan 0.000 0.544 95 F N 2.130 122.170 119.950 0.151 0.000 2.065 95 F HA -0.152 4.390 4.527 0.026 0.000 0.298 95 F C 1.583 177.429 175.800 0.078 0.000 1.112 95 F CA 1.372 59.427 58.000 0.092 0.000 1.212 95 F CB -0.424 38.461 39.000 -0.193 0.000 0.975 95 F HN 0.197 nan 8.300 nan 0.000 0.476 96 Y N 0.315 120.796 120.300 0.303 0.000 2.574 96 Y HA -0.132 4.434 4.550 0.026 0.000 0.294 96 Y C 2.008 177.897 175.900 -0.018 0.000 1.142 96 Y CA 1.120 59.298 58.100 0.129 0.000 1.314 96 Y CB -0.575 37.986 38.460 0.167 0.000 0.991 96 Y HN 0.151 nan 8.280 nan 0.000 0.555 97 D N -2.166 118.284 120.400 0.084 0.000 2.301 97 D HA -0.074 4.584 4.640 0.031 0.000 0.206 97 D C 1.346 177.433 176.300 -0.354 0.000 0.979 97 D CA 0.874 54.816 54.000 -0.097 0.000 0.874 97 D CB -0.155 40.582 40.800 -0.104 0.000 0.968 97 D HN 0.360 nan 8.370 nan 0.000 0.510 98 Y N -0.674 119.397 120.300 -0.380 0.000 2.397 98 Y HA 0.097 4.663 4.550 0.026 0.000 0.292 98 Y C 0.608 175.815 175.900 -1.156 0.000 1.115 98 Y CA 0.572 58.212 58.100 -0.766 0.000 1.208 98 Y CB 0.303 38.208 38.460 -0.925 0.000 1.046 98 Y HN -0.186 nan 8.280 nan 0.000 0.552 99 F N -0.844 118.877 119.950 -0.382 0.000 2.646 99 F HA 0.365 4.909 4.527 0.028 0.000 0.336 99 F C -2.260 173.362 175.800 -0.296 0.000 1.437 99 F CA -2.084 55.580 58.000 -0.560 0.000 1.142 99 F CB 0.816 39.227 39.000 -0.981 0.000 1.530 99 F HN -0.149 nan 8.300 nan 0.000 0.591 100 P HA -0.115 nan 4.420 nan 0.000 0.226 100 P C 0.774 178.167 177.300 0.156 0.000 1.153 100 P CA 1.191 64.350 63.100 0.099 0.000 0.777 100 P CB 0.112 31.844 31.700 0.053 0.000 0.794 101 D N -1.663 118.857 120.400 0.200 0.000 2.340 101 D HA 0.214 4.873 4.640 0.031 0.000 0.217 101 D C 0.609 177.072 176.300 0.273 0.000 1.081 101 D CA -0.316 53.817 54.000 0.222 0.000 0.842 101 D CB -0.363 40.577 40.800 0.234 0.000 0.934 101 D HN 0.035 nan 8.370 nan 0.000 0.511 102 A N -0.216 122.781 122.820 0.295 0.000 2.284 102 A HA 0.658 4.996 4.320 0.031 0.000 0.317 102 A C -0.543 177.261 177.584 0.366 0.000 1.120 102 A CA -0.672 51.618 52.037 0.422 0.000 0.900 102 A CB 1.144 20.494 19.000 0.582 0.000 1.319 102 A HN 0.259 nan 8.150 nan 0.000 0.494 103 H N -0.584 118.793 119.070 0.511 0.000 2.851 103 H HA 0.376 4.950 4.556 0.030 0.000 0.372 103 H C -1.249 174.048 175.328 -0.053 0.000 1.158 103 H CA -0.476 55.833 56.048 0.435 0.000 1.159 103 H CB 1.529 31.599 29.762 0.514 0.000 1.757 103 H HN 0.470 nan 8.280 nan 0.000 0.546 104 L N 1.467 122.593 121.223 -0.162 0.000 2.360 104 L HA 0.117 4.476 4.340 0.031 0.000 0.276 104 L C 1.685 178.602 176.870 0.078 0.000 1.121 104 L CA -0.000 54.599 54.840 -0.401 0.000 0.845 104 L CB 0.878 42.711 42.059 -0.376 0.000 1.143 104 L HN 0.886 nan 8.230 nan 0.000 0.452 105 G N 1.974 110.848 108.800 0.122 0.000 2.448 105 G HA2 -0.308 3.671 3.960 0.031 0.000 0.219 105 G HA3 -0.308 3.671 3.960 0.031 0.000 0.219 105 G C 1.294 176.456 174.900 0.436 0.000 1.127 105 G CA 0.382 45.746 45.100 0.441 0.000 0.766 105 G HN 0.750 nan 8.290 nan 0.000 0.552 106 Y N 1.403 121.784 120.300 0.136 0.000 2.333 106 Y HA -0.116 4.448 4.550 0.024 0.000 0.290 106 Y C 2.209 178.166 175.900 0.094 0.000 1.144 106 Y CA 1.249 59.416 58.100 0.111 0.000 1.228 106 Y CB 0.200 38.672 38.460 0.021 0.000 0.985 106 Y HN 0.179 nan 8.280 nan 0.000 0.542 107 D N -0.256 120.113 120.400 -0.052 0.000 2.221 107 D HA -0.188 4.471 4.640 0.031 0.000 0.204 107 D C 1.484 177.461 176.300 -0.538 0.000 0.982 107 D CA 1.559 55.355 54.000 -0.341 0.000 0.857 107 D CB -0.365 40.154 40.800 -0.468 0.000 0.934 107 D HN 0.430 nan 8.370 nan 0.000 0.475 108 F N -1.214 118.752 119.950 0.027 0.000 2.437 108 F HA 0.140 4.691 4.527 0.041 0.000 0.288 108 F C 1.966 177.750 175.800 -0.027 0.000 1.085 108 F CA -0.295 57.708 58.000 0.006 0.000 1.430 108 F CB -0.496 38.532 39.000 0.046 0.000 1.120 108 F HN -0.160 nan 8.300 nan 0.000 0.556 109 F N 2.640 122.564 119.950 -0.043 0.000 2.134 109 F HA -0.169 4.375 4.527 0.028 0.000 0.299 109 F C 2.535 178.253 175.800 -0.137 0.000 1.097 109 F CA 1.730 59.657 58.000 -0.122 0.000 1.264 109 F CB -0.354 38.541 39.000 -0.174 0.000 1.001 109 F HN -0.096 nan 8.300 nan 0.000 0.479 110 K N 0.144 120.431 120.400 -0.190 0.000 2.365 110 K HA -0.161 4.178 4.320 0.031 0.000 0.199 110 K C 1.594 178.107 176.600 -0.145 0.000 1.045 110 K CA 1.351 57.462 56.287 -0.294 0.000 0.962 110 K CB -0.567 31.468 32.500 -0.776 0.000 0.759 110 K HN 0.427 nan 8.250 nan 0.000 0.469 111 Q N 0.804 120.526 119.800 -0.130 0.000 2.291 111 Q HA 0.020 4.379 4.340 0.031 0.000 0.206 111 Q C 0.341 176.298 176.000 -0.072 0.000 0.976 111 Q CA 0.641 56.398 55.803 -0.077 0.000 0.875 111 Q CB -0.051 28.655 28.738 -0.053 0.000 0.927 111 Q HN 0.373 nan 8.270 nan 0.000 0.450 112 L N 1.807 122.951 121.223 -0.132 0.000 2.389 112 L HA 0.152 4.511 4.340 0.031 0.000 0.265 112 L C 1.271 178.216 176.870 0.126 0.000 1.167 112 L CA -0.220 54.559 54.840 -0.102 0.000 1.045 112 L CB 0.220 42.078 42.059 -0.336 0.000 1.351 112 L HN 0.088 nan 8.230 nan 0.000 0.419 113 K N 1.213 121.722 120.400 0.183 0.000 2.032 113 K HA -0.201 4.137 4.320 0.031 0.000 0.209 113 K C 1.125 177.887 176.600 0.270 0.000 1.048 113 K CA 1.917 58.318 56.287 0.191 0.000 0.927 113 K CB 0.301 32.894 32.500 0.154 0.000 0.712 113 K HN 0.459 nan 8.250 nan 0.000 0.441 114 D N -0.180 120.440 120.400 0.367 0.000 2.123 114 D HA -0.168 4.491 4.640 0.031 0.000 0.196 114 D C 1.552 178.179 176.300 0.546 0.000 0.992 114 D CA 1.009 55.278 54.000 0.449 0.000 0.833 114 D CB -0.214 40.849 40.800 0.440 0.000 0.954 114 D HN 0.238 nan 8.370 nan 0.000 0.455 115 F N 1.183 121.411 119.950 0.463 0.000 2.163 115 F HA -0.087 4.458 4.527 0.030 0.000 0.297 115 F C 1.983 177.914 175.800 0.217 0.000 1.094 115 F CA 0.872 59.035 58.000 0.270 0.000 1.290 115 F CB -0.252 38.873 39.000 0.208 0.000 1.017 115 F HN -0.176 nan 8.300 nan 0.000 0.483 116 N N 0.998 119.775 118.700 0.128 0.000 2.104 116 N HA -0.201 4.558 4.740 0.031 0.000 0.190 116 N C 1.901 177.609 175.510 0.330 0.000 1.024 116 N CA 1.811 55.026 53.050 0.275 0.000 0.853 116 N CB -0.629 38.042 38.487 0.306 0.000 1.008 116 N HN 0.359 nan 8.380 nan 0.000 0.424 117 A N -0.594 122.378 122.820 0.253 0.000 1.908 117 A HA -0.178 4.161 4.320 0.031 0.000 0.218 117 A C 2.276 179.975 177.584 0.191 0.000 1.181 117 A CA 1.490 53.658 52.037 0.219 0.000 0.627 117 A CB -1.258 17.858 19.000 0.193 0.000 0.818 117 A HN 0.567 nan 8.150 nan 0.000 0.445 118 Y N -0.887 119.397 120.300 -0.026 0.000 2.114 118 Y HA -0.236 4.332 4.550 0.030 0.000 0.284 118 Y C 2.096 178.007 175.900 0.020 0.000 1.143 118 Y CA 2.346 60.378 58.100 -0.113 0.000 1.135 118 Y CB -0.568 37.454 38.460 -0.730 0.000 0.980 118 Y HN 0.348 nan 8.280 nan 0.000 0.499 119 F N 1.345 121.166 119.950 -0.215 0.000 2.069 119 F HA -0.246 4.299 4.527 0.030 0.000 0.298 119 F C 2.128 177.911 175.800 -0.030 0.000 1.113 119 F CA 2.067 59.969 58.000 -0.163 0.000 1.214 119 F CB -0.469 38.511 39.000 -0.034 0.000 0.978 119 F HN -0.101 nan 8.300 nan 0.000 0.474 120 K N 0.040 120.420 120.400 -0.034 0.000 2.026 120 K HA -0.221 4.117 4.320 0.031 0.000 0.208 120 K C 2.134 178.639 176.600 -0.159 0.000 1.048 120 K CA 1.768 57.984 56.287 -0.119 0.000 0.929 120 K CB -1.445 31.160 32.500 0.175 0.000 0.713 120 K HN 0.418 nan 8.250 nan 0.000 0.439 121 F N 1.710 121.568 119.950 -0.154 0.000 2.126 121 F HA -0.216 4.329 4.527 0.030 0.000 0.299 121 F C 2.004 177.675 175.800 -0.214 0.000 1.096 121 F CA 1.785 59.709 58.000 -0.126 0.000 1.255 121 F CB -0.324 38.533 39.000 -0.238 0.000 0.997 121 F HN 0.184 nan 8.300 nan 0.000 0.479 122 H N -1.164 117.677 119.070 -0.382 0.000 2.448 122 H HA -0.031 4.543 4.556 0.031 0.000 0.292 122 H C 2.201 177.309 175.328 -0.368 0.000 1.035 122 H CA 1.203 57.047 56.048 -0.340 0.000 1.349 122 H CB -0.148 29.407 29.762 -0.344 0.000 1.425 122 H HN 0.215 nan 8.280 nan 0.000 0.539 123 E N 1.123 121.044 120.200 -0.464 0.000 2.047 123 E HA -0.114 4.255 4.350 0.031 0.000 0.191 123 E C 2.110 178.478 176.600 -0.387 0.000 0.987 123 E CA 0.874 56.986 56.400 -0.479 0.000 0.799 123 E CB -0.023 29.154 29.700 -0.871 0.000 0.752 123 E HN 0.452 nan 8.360 nan 0.000 0.449 124 I N -0.329 119.972 120.570 -0.448 0.000 2.252 124 I HA -0.269 3.920 4.170 0.031 0.000 0.245 124 I C 1.964 177.664 176.117 -0.694 0.000 1.102 124 I CA 1.182 62.147 61.300 -0.558 0.000 1.385 124 I CB -0.212 37.391 38.000 -0.663 0.000 1.064 124 I HN 0.117 nan 8.210 nan 0.000 0.414 125 Y N -1.602 118.272 120.300 -0.711 0.000 2.503 125 Y HA 0.100 4.669 4.550 0.031 0.000 0.277 125 Y C 1.596 176.791 175.900 -1.175 0.000 1.102 125 Y CA 0.576 58.063 58.100 -1.021 0.000 1.261 125 Y CB 0.180 37.744 38.460 -1.493 0.000 1.096 125 Y HN -0.023 nan 8.280 nan 0.000 0.546 126 F N -1.359 118.431 119.950 -0.267 0.000 2.706 126 F HA 0.205 4.751 4.527 0.032 0.000 0.313 126 F C 0.680 176.386 175.800 -0.157 0.000 1.096 126 F CA -0.248 57.636 58.000 -0.194 0.000 1.219 126 F CB 0.224 39.114 39.000 -0.185 0.000 1.051 126 F HN -0.128 nan 8.300 nan 0.000 0.568 127 N N 1.731 120.383 118.700 -0.081 0.000 2.747 127 N HA -0.230 4.529 4.740 0.031 0.000 0.249 127 N C -0.665 174.821 175.510 -0.040 0.000 1.107 127 N CA 0.427 53.431 53.050 -0.077 0.000 0.707 127 N CB -1.035 37.421 38.487 -0.052 0.000 1.054 127 N HN 0.429 nan 8.380 nan 0.000 0.555 128 Q N 0.386 120.161 119.800 -0.042 0.000 2.274 128 Q HA 0.452 4.811 4.340 0.031 0.000 0.256 128 Q C -0.264 175.703 176.000 -0.055 0.000 0.927 128 Q CA -0.237 55.548 55.803 -0.029 0.000 0.939 128 Q CB 1.202 29.930 28.738 -0.018 0.000 1.201 128 Q HN 0.236 nan 8.270 nan 0.000 0.426 129 R N 1.816 122.340 120.500 0.040 0.000 2.670 129 R HA 0.534 4.893 4.340 0.031 0.000 0.289 129 R C -0.197 176.247 176.300 0.240 0.000 0.965 129 R CA -0.675 55.512 56.100 0.145 0.000 0.899 129 R CB 1.553 31.914 30.300 0.101 0.000 1.173 129 R HN 0.633 nan 8.270 nan 0.000 0.456 130 I N -1.453 119.359 120.570 0.403 0.000 2.797 130 I HA 0.518 4.707 4.170 0.031 0.000 0.310 130 I C 0.316 176.632 176.117 0.332 0.000 0.990 130 I CA -0.634 60.904 61.300 0.397 0.000 1.228 130 I CB 1.661 39.985 38.000 0.539 0.000 1.406 130 I HN 0.582 nan 8.210 nan 0.000 0.534 131 T N 0.626 115.360 114.554 0.300 0.000 2.912 131 T HA 0.281 4.650 4.350 0.031 0.000 0.280 131 T C 0.986 175.819 174.700 0.223 0.000 0.989 131 T CA -0.469 61.781 62.100 0.250 0.000 0.995 131 T CB 1.444 70.472 68.868 0.267 0.000 1.077 131 T HN 0.668 nan 8.240 nan 0.000 0.531 132 S N 0.855 116.643 115.700 0.147 0.000 2.387 132 S HA -0.061 4.428 4.470 0.031 0.000 0.230 132 S C 2.383 177.009 174.600 0.043 0.000 1.035 132 S CA 1.487 59.728 58.200 0.068 0.000 1.014 132 S CB -1.154 62.052 63.200 0.010 0.000 0.836 132 S HN 0.962 nan 8.310 nan 0.000 0.466 133 G N 1.239 110.063 108.800 0.040 0.000 2.442 133 G HA2 -0.176 3.803 3.960 0.031 0.000 0.219 133 G HA3 -0.176 3.803 3.960 0.031 0.000 0.219 133 G C 1.407 176.327 174.900 0.033 0.000 1.141 133 G CA 1.182 46.281 45.100 -0.002 0.000 0.763 133 G HN 0.466 nan 8.290 nan 0.000 0.554 134 V N -0.445 119.546 119.914 0.127 0.000 2.379 134 V HA -0.137 4.002 4.120 0.031 0.000 0.245 134 V C 2.228 178.437 176.094 0.192 0.000 1.044 134 V CA 1.549 63.946 62.300 0.162 0.000 1.036 134 V CB -0.831 31.171 31.823 0.297 0.000 0.664 134 V HN 0.449 nan 8.190 nan 0.000 0.453 135 Y N 0.583 120.970 120.300 0.146 0.000 2.128 135 Y HA -0.306 4.261 4.550 0.029 0.000 0.284 135 Y C 2.575 178.481 175.900 0.010 0.000 1.154 135 Y CA 2.125 60.334 58.100 0.182 0.000 1.149 135 Y CB -0.221 38.270 38.460 0.053 0.000 0.976 135 Y HN 0.130 nan 8.280 nan 0.000 0.505 136 M N -1.219 118.364 119.600 -0.028 0.000 2.108 136 M HA -0.317 4.182 4.480 0.031 0.000 0.261 136 M C 2.240 178.501 176.300 -0.064 0.000 1.066 136 M CA 1.762 56.864 55.300 -0.331 0.000 1.107 136 M CB -0.860 31.437 32.600 -0.505 0.000 1.356 136 M HN 0.400 nan 8.290 nan 0.000 0.406 137 C N 0.264 119.519 119.300 -0.075 0.000 2.429 137 C HA -0.108 4.371 4.460 0.031 0.000 0.277 137 C C 3.096 177.999 174.990 -0.146 0.000 1.262 137 C CA 0.890 59.839 59.018 -0.116 0.000 1.733 137 C CB -1.462 26.198 27.740 -0.133 0.000 2.010 137 C HN 0.654 nan 8.230 nan 0.000 0.483 138 A N 0.620 123.316 122.820 -0.207 0.000 1.865 138 A HA -0.138 4.201 4.320 0.031 0.000 0.217 138 A C 2.306 179.802 177.584 -0.146 0.000 1.191 138 A CA 2.394 54.243 52.037 -0.314 0.000 0.623 138 A CB -0.892 17.880 19.000 -0.380 0.000 0.826 138 A HN 0.369 nan 8.150 nan 0.000 0.444 139 V N -0.140 119.769 119.914 -0.009 0.000 2.407 139 V HA -0.248 3.890 4.120 0.031 0.000 0.248 139 V C 3.035 179.261 176.094 0.220 0.000 1.055 139 V CA 1.939 64.335 62.300 0.160 0.000 1.049 139 V CB -1.309 30.723 31.823 0.349 0.000 0.662 139 V HN 0.641 nan 8.190 nan 0.000 0.455 140 A N 0.126 123.101 122.820 0.258 0.000 1.877 140 A HA -0.191 4.148 4.320 0.031 0.000 0.216 140 A C 2.170 179.868 177.584 0.190 0.000 1.186 140 A CA 2.021 54.200 52.037 0.237 0.000 0.620 140 A CB -0.577 18.310 19.000 -0.189 0.000 0.822 140 A HN 0.491 nan 8.150 nan 0.000 0.443 141 I N 0.024 120.600 120.570 0.009 0.000 2.151 141 I HA -0.327 3.862 4.170 0.031 0.000 0.243 141 I C 2.912 178.989 176.117 -0.067 0.000 1.080 141 I CA 1.315 62.577 61.300 -0.064 0.000 1.339 141 I CB -0.296 37.574 38.000 -0.216 0.000 1.039 141 I HN 0.343 nan 8.210 nan 0.000 0.409 142 A N 0.288 123.068 122.820 -0.067 0.000 2.019 142 A HA -0.113 4.226 4.320 0.031 0.000 0.219 142 A C 2.223 179.851 177.584 0.074 0.000 1.164 142 A CA 1.270 53.297 52.037 -0.017 0.000 0.644 142 A CB -0.772 18.260 19.000 0.053 0.000 0.805 142 A HN 0.440 nan 8.150 nan 0.000 0.449 143 L N -1.476 119.813 121.223 0.110 0.000 2.552 143 L HA 0.121 4.479 4.340 0.031 0.000 0.227 143 L C 1.690 178.523 176.870 -0.060 0.000 1.146 143 L CA 0.638 55.523 54.840 0.074 0.000 0.858 143 L CB -0.106 42.054 42.059 0.169 0.000 0.969 143 L HN 0.609 nan 8.230 nan 0.000 0.451 144 G N -1.745 107.029 108.800 -0.043 0.000 2.159 144 G HA2 -0.286 3.692 3.960 0.031 0.000 0.227 144 G HA3 -0.286 3.692 3.960 0.031 0.000 0.227 144 G C -0.017 174.795 174.900 -0.146 0.000 0.986 144 G CA -0.576 44.461 45.100 -0.105 0.000 0.651 144 G HN 0.200 nan 8.290 nan 0.000 0.523 145 Y N -0.002 120.280 120.300 -0.031 0.000 2.397 145 Y HA 0.520 5.088 4.550 0.030 0.000 0.335 145 Y C 1.534 177.409 175.900 -0.042 0.000 1.213 145 Y CA 0.491 58.565 58.100 -0.043 0.000 1.391 145 Y CB 0.972 39.376 38.460 -0.093 0.000 1.293 145 Y HN 0.002 nan 8.280 nan 0.000 0.557 146 K N 0.332 120.813 120.400 0.136 0.000 2.424 146 K HA 0.184 4.523 4.320 0.031 0.000 0.198 146 K C -0.599 176.024 176.600 0.038 0.000 1.190 146 K CA 0.408 56.732 56.287 0.061 0.000 0.935 146 K CB 0.678 33.207 32.500 0.050 0.000 1.087 146 K HN 0.614 nan 8.250 nan 0.000 0.524 147 E N 0.479 120.735 120.200 0.094 0.000 2.191 147 E HA 0.387 4.756 4.350 0.031 0.000 0.263 147 E C -1.010 175.612 176.600 0.037 0.000 0.881 147 E CA -0.313 56.125 56.400 0.064 0.000 0.757 147 E CB 2.174 32.019 29.700 0.241 0.000 1.147 147 E HN -0.010 nan 8.360 nan 0.000 0.414 148 I N 3.266 123.747 120.570 -0.147 0.000 2.447 148 I HA 0.284 4.473 4.170 0.031 0.000 0.287 148 I C -1.246 174.760 176.117 -0.185 0.000 1.023 148 I CA -0.809 60.411 61.300 -0.133 0.000 1.083 148 I CB 0.994 38.889 38.000 -0.175 0.000 1.245 148 I HN 0.440 nan 8.210 nan 0.000 0.434 149 Y N 6.464 126.715 120.300 -0.082 0.000 2.331 149 Y HA 0.554 5.122 4.550 0.031 0.000 0.338 149 Y C -0.181 175.638 175.900 -0.135 0.000 0.976 149 Y CA -0.634 57.428 58.100 -0.064 0.000 1.137 149 Y CB 1.179 39.556 38.460 -0.140 0.000 1.172 149 Y HN 0.288 nan 8.280 nan 0.000 0.478 150 L N 3.788 125.020 121.223 0.015 0.000 2.334 150 L HA 0.793 5.152 4.340 0.031 0.000 0.275 150 L C -0.064 176.768 176.870 -0.064 0.000 1.036 150 L CA -0.589 54.225 54.840 -0.044 0.000 0.807 150 L CB 1.652 43.688 42.059 -0.039 0.000 1.231 150 L HN 0.739 nan 8.230 nan 0.000 0.438 151 S N -0.671 114.970 115.700 -0.099 0.000 2.565 151 S HA 0.641 5.130 4.470 0.031 0.000 0.269 151 S C 0.218 174.736 174.600 -0.137 0.000 1.153 151 S CA -0.189 57.934 58.200 -0.128 0.000 0.835 151 S CB 1.614 64.720 63.200 -0.157 0.000 1.122 151 S HN 1.132 nan 8.310 nan 0.000 0.462 152 G N 0.482 109.188 108.800 -0.158 0.000 2.203 152 G HA2 -0.222 3.756 3.960 0.031 0.000 0.263 152 G HA3 -0.222 3.756 3.960 0.031 0.000 0.263 152 G C -0.168 174.598 174.900 -0.223 0.000 1.012 152 G CA 0.638 45.635 45.100 -0.172 0.000 0.749 152 G HN 1.024 nan 8.290 nan 0.000 0.512 153 I N 0.093 120.509 120.570 -0.257 0.000 2.355 153 I HA 0.409 4.598 4.170 0.031 0.000 0.288 153 I C 0.120 175.870 176.117 -0.612 0.000 0.999 153 I CA -0.731 60.330 61.300 -0.397 0.000 1.163 153 I CB 1.523 39.343 38.000 -0.301 0.000 1.316 153 I HN -0.085 nan 8.210 nan 0.000 0.454 154 D N 4.997 124.914 120.400 -0.805 0.000 2.318 154 D HA 0.133 4.791 4.640 0.031 0.000 0.294 154 D C -0.260 175.734 176.300 -0.510 0.000 1.091 154 D CA 0.537 54.162 54.000 -0.626 0.000 0.883 154 D CB 0.730 41.322 40.800 -0.347 0.000 1.545 154 D HN 0.400 nan 8.370 nan 0.000 0.513 155 F N 0.713 120.648 119.950 -0.025 0.000 2.535 155 F HA -0.213 4.332 4.527 0.031 0.000 0.386 155 F C -0.371 175.514 175.800 0.141 0.000 1.115 155 F CA -0.277 57.801 58.000 0.129 0.000 1.261 155 F CB -2.579 36.491 39.000 0.116 0.000 1.785 155 F HN 0.046 nan 8.300 nan 0.000 0.793 167 K N 3.290 123.752 120.400 0.103 0.000 2.652 167 K HA 0.271 4.610 4.320 0.031 0.000 0.239 167 K C 0.176 176.796 176.600 0.033 0.000 1.235 167 K CA 0.211 56.541 56.287 0.072 0.000 1.191 167 K CB -0.107 32.424 32.500 0.051 0.000 1.348 167 K HN 0.381 nan 8.250 nan 0.000 0.239 168 Q N 0.652 120.480 119.800 0.046 0.000 2.222 168 Q HA 0.111 4.470 4.340 0.031 0.000 0.252 168 Q C 1.026 177.043 176.000 0.029 0.000 0.926 168 Q CA -0.178 55.613 55.803 -0.020 0.000 0.899 168 Q CB 1.551 30.210 28.738 -0.131 0.000 1.250 168 Q HN 0.228 nan 8.270 nan 0.000 0.441 169 K N 2.263 122.662 120.400 -0.000 0.000 1.991 169 K HA -0.216 4.123 4.320 0.031 0.000 0.212 169 K C 1.057 177.681 176.600 0.039 0.000 1.049 169 K CA 1.670 57.966 56.287 0.014 0.000 0.932 169 K CB 0.194 32.691 32.500 -0.006 0.000 0.717 169 K HN 0.429 nan 8.250 nan 0.000 0.441 170 N N 1.183 119.911 118.700 0.047 0.000 2.084 170 N HA -0.187 4.572 4.740 0.031 0.000 0.190 170 N C 1.768 177.341 175.510 0.105 0.000 1.030 170 N CA 1.075 54.170 53.050 0.075 0.000 0.849 170 N CB -0.516 38.020 38.487 0.081 0.000 1.012 170 N HN 0.163 nan 8.380 nan 0.000 0.423 171 L N 1.045 122.353 121.223 0.141 0.000 2.012 171 L HA -0.051 4.308 4.340 0.031 0.000 0.210 171 L C 2.048 178.988 176.870 0.117 0.000 1.073 171 L CA 1.327 56.264 54.840 0.162 0.000 0.748 171 L CB -0.764 41.447 42.059 0.253 0.000 0.891 171 L HN 0.126 nan 8.230 nan 0.000 0.431 172 L N -0.379 120.903 121.223 0.099 0.000 2.042 172 L HA -0.282 4.077 4.340 0.031 0.000 0.210 172 L C 2.667 179.574 176.870 0.062 0.000 1.076 172 L CA 1.883 56.767 54.840 0.073 0.000 0.749 172 L CB -0.490 41.604 42.059 0.058 0.000 0.893 172 L HN 0.327 nan 8.230 nan 0.000 0.432 173 K N -0.185 120.251 120.400 0.060 0.000 2.211 173 K HA -0.145 4.194 4.320 0.031 0.000 0.203 173 K C 1.952 178.587 176.600 0.058 0.000 1.050 173 K CA 1.032 57.349 56.287 0.049 0.000 0.945 173 K CB 0.094 32.618 32.500 0.041 0.000 0.732 173 K HN 0.283 nan 8.250 nan 0.000 0.451 174 L N -0.447 120.825 121.223 0.082 0.000 2.168 174 L HA 0.115 4.474 4.340 0.031 0.000 0.203 174 L C 0.788 177.713 176.870 0.091 0.000 1.078 174 L CA 0.284 55.184 54.840 0.099 0.000 0.780 174 L CB 0.105 42.244 42.059 0.133 0.000 0.939 174 L HN 0.034 nan 8.230 nan 0.000 0.451 175 A N 0.138 123.010 122.820 0.086 0.000 2.786 175 A HA 0.484 4.823 4.320 0.031 0.000 0.346 175 A C -2.246 175.376 177.584 0.064 0.000 1.265 175 A CA -1.129 50.954 52.037 0.076 0.000 0.858 175 A CB -0.133 18.915 19.000 0.081 0.000 1.118 175 A HN -0.061 nan 8.150 nan 0.000 0.482 176 P HA 0.020 nan 4.420 nan 0.000 0.271 176 P C -0.281 177.044 177.300 0.041 0.000 1.601 176 P CA 0.669 63.796 63.100 0.044 0.000 0.856 176 P CB -0.400 31.320 31.700 0.035 0.000 1.820 191 N N 1.577 120.131 118.700 -0.242 0.000 2.021 191 N HA -0.141 4.618 4.740 0.031 0.000 0.198 191 N C 1.564 177.007 175.510 -0.112 0.000 1.041 191 N CA 3.430 56.356 53.050 -0.207 0.000 0.862 191 N CB -0.362 38.050 38.487 -0.125 0.000 1.048 191 N HN 0.421 nan 8.380 nan 0.000 0.427 192 T N 0.282 114.816 114.554 -0.034 0.000 2.635 192 T HA -0.165 4.204 4.350 0.031 0.000 0.267 192 T C 1.149 175.915 174.700 0.109 0.000 1.040 192 T CA 1.719 63.839 62.100 0.033 0.000 1.156 192 T CB -0.588 68.315 68.868 0.059 0.000 0.863 192 T HN 0.302 nan 8.240 nan 0.000 0.430 193 D N 0.589 121.066 120.400 0.129 0.000 2.104 193 D HA -0.020 4.639 4.640 0.031 0.000 0.194 193 D C 2.072 178.443 176.300 0.119 0.000 0.994 193 D CA 0.815 54.935 54.000 0.201 0.000 0.830 193 D CB -0.421 40.584 40.800 0.341 0.000 0.959 193 D HN 0.341 nan 8.370 nan 0.000 0.452 194 I N 0.399 120.930 120.570 -0.066 0.000 2.202 194 I HA -0.227 3.962 4.170 0.031 0.000 0.242 194 I C 2.130 178.210 176.117 -0.062 0.000 1.091 194 I CA 0.951 62.143 61.300 -0.181 0.000 1.368 194 I CB -0.022 37.574 38.000 -0.673 0.000 1.058 194 I HN -0.168 nan 8.210 nan 0.000 0.410 195 K N 0.956 121.337 120.400 -0.031 0.000 2.113 195 K HA -0.144 4.195 4.320 0.031 0.000 0.208 195 K C 2.103 178.811 176.600 0.179 0.000 1.047 195 K CA 1.711 58.044 56.287 0.076 0.000 0.928 195 K CB -0.859 31.693 32.500 0.086 0.000 0.716 195 K HN 0.378 nan 8.250 nan 0.000 0.446 196 A N 0.234 123.209 122.820 0.257 0.000 1.897 196 A HA -0.067 4.272 4.320 0.031 0.000 0.215 196 A C 2.279 180.012 177.584 0.248 0.000 1.181 196 A CA 1.157 53.440 52.037 0.409 0.000 0.620 196 A CB -0.543 18.818 19.000 0.602 0.000 0.821 196 A HN 0.210 nan 8.150 nan 0.000 0.443 197 L N -0.783 120.525 121.223 0.142 0.000 2.056 197 L HA -0.195 4.164 4.340 0.031 0.000 0.207 197 L C 2.622 179.507 176.870 0.024 0.000 1.078 197 L CA 1.565 56.434 54.840 0.049 0.000 0.749 197 L CB -0.503 41.585 42.059 0.048 0.000 0.901 197 L HN 0.474 nan 8.230 nan 0.000 0.433 198 E N -0.412 119.811 120.200 0.039 0.000 2.058 198 E HA -0.284 4.085 4.350 0.031 0.000 0.194 198 E C 2.002 178.607 176.600 0.008 0.000 0.997 198 E CA 1.627 58.036 56.400 0.015 0.000 0.801 198 E CB -0.208 29.507 29.700 0.026 0.000 0.746 198 E HN 0.326 nan 8.360 nan 0.000 0.450 199 F N 1.370 121.253 119.950 -0.112 0.000 2.091 199 F HA -0.265 4.281 4.527 0.031 0.000 0.299 199 F C 1.939 177.669 175.800 -0.117 0.000 1.103 199 F CA 1.476 59.369 58.000 -0.177 0.000 1.228 199 F CB -0.167 38.577 39.000 -0.426 0.000 0.984 199 F HN -0.050 nan 8.300 nan 0.000 0.477 200 L N -0.048 121.253 121.223 0.129 0.000 1.994 200 L HA -0.247 4.112 4.340 0.031 0.000 0.208 200 L C 2.547 179.411 176.870 -0.011 0.000 1.071 200 L CA 2.046 56.927 54.840 0.069 0.000 0.745 200 L CB -0.892 41.097 42.059 -0.117 0.000 0.892 200 L HN 0.236 nan 8.230 nan 0.000 0.431 201 E N 0.593 120.753 120.200 -0.067 0.000 2.038 201 E HA -0.317 4.052 4.350 0.031 0.000 0.195 201 E C 2.229 178.745 176.600 -0.141 0.000 1.000 201 E CA 1.750 58.092 56.400 -0.098 0.000 0.803 201 E CB 0.016 29.653 29.700 -0.106 0.000 0.750 201 E HN 0.262 nan 8.360 nan 0.000 0.448 202 K N -0.564 119.725 120.400 -0.185 0.000 2.063 202 K HA -0.143 4.196 4.320 0.031 0.000 0.208 202 K C 1.961 178.352 176.600 -0.349 0.000 1.048 202 K CA 2.066 58.208 56.287 -0.243 0.000 0.928 202 K CB -0.086 32.263 32.500 -0.252 0.000 0.713 202 K HN 0.103 nan 8.250 nan 0.000 0.442 203 T N -0.769 113.471 114.554 -0.524 0.000 2.937 203 T HA -0.026 4.343 4.350 0.031 0.000 0.260 203 T C 0.857 175.099 174.700 -0.762 0.000 1.051 203 T CA 0.968 62.601 62.100 -0.778 0.000 1.141 203 T CB -0.107 68.043 68.868 -1.198 0.000 0.879 203 T HN 0.252 nan 8.240 nan 0.000 0.459 204 Y N 0.698 120.896 120.300 -0.169 0.000 2.467 204 Y HA 0.326 4.895 4.550 0.032 0.000 0.250 204 Y C 0.442 176.282 175.900 -0.100 0.000 1.155 204 Y CA -0.669 57.364 58.100 -0.112 0.000 1.249 204 Y CB 0.391 38.795 38.460 -0.094 0.000 1.146 204 Y HN -0.114 nan 8.280 nan 0.000 0.524 205 K N 0.150 120.523 120.400 -0.044 0.000 3.162 205 K HA -0.182 4.157 4.320 0.031 0.000 0.268 205 K C -0.633 175.947 176.600 -0.033 0.000 1.062 205 K CA 0.646 56.899 56.287 -0.056 0.000 0.769 205 K CB -2.767 29.702 32.500 -0.052 0.000 1.274 205 K HN 0.512 nan 8.250 nan 0.000 0.478 206 I N -3.021 117.524 120.570 -0.042 0.000 3.217 206 I HA 0.710 4.898 4.170 0.031 0.000 0.308 206 I C 0.017 176.055 176.117 -0.131 0.000 1.091 206 I CA -1.175 60.089 61.300 -0.060 0.000 1.013 206 I CB 0.973 38.948 38.000 -0.041 0.000 1.250 206 I HN -0.028 nan 8.210 nan 0.000 0.496 207 K N 1.505 121.789 120.400 -0.193 0.000 2.292 207 K HA 0.684 5.022 4.320 0.031 0.000 0.257 207 K C -1.576 174.724 176.600 -0.499 0.000 0.940 207 K CA -0.388 55.677 56.287 -0.371 0.000 0.811 207 K CB 1.057 33.304 32.500 -0.422 0.000 1.120 207 K HN 0.733 nan 8.250 nan 0.000 0.428 208 L N 5.369 126.286 121.223 -0.510 0.000 2.289 208 L HA 0.453 4.812 4.340 0.031 0.000 0.285 208 L C -0.741 175.748 176.870 -0.634 0.000 1.049 208 L CA -0.909 53.661 54.840 -0.450 0.000 0.804 208 L CB 0.581 42.499 42.059 -0.234 0.000 1.195 208 L HN 0.610 nan 8.230 nan 0.000 0.428 209 Y N 1.271 121.361 120.300 -0.350 0.000 2.549 209 Y HA 0.425 4.994 4.550 0.031 0.000 0.339 209 Y C 0.026 175.842 175.900 -0.139 0.000 1.053 209 Y CA -0.713 57.217 58.100 -0.284 0.000 1.105 209 Y CB 1.863 40.033 38.460 -0.483 0.000 1.258 209 Y HN 0.475 nan 8.280 nan 0.000 0.478 210 C N 4.054 123.427 119.300 0.121 0.000 2.298 210 C HA 0.506 4.985 4.460 0.031 0.000 0.323 210 C C 0.773 175.793 174.990 0.049 0.000 1.284 210 C CA -0.517 58.540 59.018 0.065 0.000 1.577 210 C CB -1.186 26.587 27.740 0.055 0.000 2.249 210 C HN 1.004 nan 8.230 nan 0.000 0.497 211 L N 3.883 125.106 121.223 0.001 0.000 2.585 211 L HA 0.218 4.577 4.340 0.031 0.000 0.226 211 L C 0.451 177.253 176.870 -0.113 0.000 1.113 211 L CA 0.335 55.135 54.840 -0.067 0.000 0.876 211 L CB 0.081 42.056 42.059 -0.140 0.000 1.072 211 L HN 0.677 nan 8.230 nan 0.000 0.468 212 C N 0.413 119.663 119.300 -0.082 0.000 2.317 212 C HA 0.291 4.770 4.460 0.031 0.000 0.306 212 C C -1.061 173.900 174.990 -0.048 0.000 1.087 212 C CA -1.136 57.827 59.018 -0.091 0.000 1.529 212 C CB 0.451 28.128 27.740 -0.106 0.000 1.880 212 C HN 0.132 nan 8.230 nan 0.000 0.417 213 P HA -0.107 nan 4.420 nan 0.000 0.219 213 P C 1.031 178.322 177.300 -0.016 0.000 1.146 213 P CA 1.426 64.514 63.100 -0.021 0.000 0.808 213 P CB 0.146 31.834 31.700 -0.020 0.000 0.779 214 N N -1.670 117.016 118.700 -0.022 0.000 2.336 214 N HA 0.029 4.788 4.740 0.031 0.000 0.189 214 N C 0.391 175.897 175.510 -0.008 0.000 1.113 214 N CA 0.328 53.370 53.050 -0.014 0.000 0.858 214 N CB -0.150 38.327 38.487 -0.017 0.000 0.970 214 N HN 0.056 nan 8.380 nan 0.000 0.471 215 S N 0.321 116.017 115.700 -0.007 0.000 2.586 215 S HA 0.197 4.686 4.470 0.031 0.000 0.274 215 S C 1.294 175.940 174.600 0.077 0.000 1.281 215 S CA -0.579 57.627 58.200 0.011 0.000 1.035 215 S CB 0.667 63.853 63.200 -0.023 0.000 0.962 215 S HN -0.085 nan 8.310 nan 0.000 0.512 216 L N 3.934 125.248 121.223 0.151 0.000 2.191 216 L HA -0.002 4.356 4.340 0.031 0.000 0.212 216 L C 2.166 179.290 176.870 0.424 0.000 1.103 216 L CA 1.178 56.183 54.840 0.275 0.000 0.769 216 L CB -1.544 40.779 42.059 0.439 0.000 0.908 216 L HN 0.822 nan 8.230 nan 0.000 0.438 217 L N -0.041 121.442 121.223 0.434 0.000 2.129 217 L HA -0.171 4.187 4.340 0.031 0.000 0.212 217 L C 2.378 179.426 176.870 0.297 0.000 1.087 217 L CA 1.881 57.011 54.840 0.484 0.000 0.757 217 L CB -0.614 41.580 42.059 0.224 0.000 0.896 217 L HN 0.217 nan 8.230 nan 0.000 0.434 218 A N -0.961 121.944 122.820 0.141 0.000 2.119 218 A HA -0.114 4.225 4.320 0.031 0.000 0.217 218 A C 1.885 179.441 177.584 -0.046 0.000 1.153 218 A CA 1.134 53.200 52.037 0.048 0.000 0.692 218 A CB -0.679 18.332 19.000 0.018 0.000 0.799 218 A HN 0.586 nan 8.150 nan 0.000 0.458 219 N N -0.503 118.102 118.700 -0.159 0.000 2.289 219 N HA -0.105 4.653 4.740 0.031 0.000 0.184 219 N C 0.788 175.944 175.510 -0.590 0.000 1.016 219 N CA 1.465 54.219 53.050 -0.494 0.000 0.872 219 N CB -0.402 37.557 38.487 -0.881 0.000 0.973 219 N HN 0.619 nan 8.380 nan 0.000 0.433 220 F N -0.327 119.638 119.950 0.025 0.000 2.680 220 F HA 0.350 4.896 4.527 0.032 0.000 0.290 220 F C 0.597 176.401 175.800 0.006 0.000 1.114 220 F CA -0.185 57.821 58.000 0.009 0.000 1.333 220 F CB 0.584 39.586 39.000 0.004 0.000 1.091 220 F HN -0.190 nan 8.300 nan 0.000 0.606 221 I N 0.616 121.288 120.570 0.171 0.000 2.433 221 I HA 0.343 4.531 4.170 0.031 0.000 0.292 221 I C 0.647 176.789 176.117 0.041 0.000 1.001 221 I CA -0.805 60.546 61.300 0.085 0.000 1.119 221 I CB 0.931 38.979 38.000 0.080 0.000 1.289 221 I HN 0.016 nan 8.210 nan 0.000 0.438 222 G N 6.018 114.823 108.800 0.007 0.000 2.272 222 G HA2 0.204 4.183 3.960 0.031 0.000 0.247 222 G HA3 0.204 4.183 3.960 0.031 0.000 0.247 222 G C -0.010 174.949 174.900 0.098 0.000 1.272 222 G CA -0.338 44.779 45.100 0.028 0.000 0.921 222 G HN 0.396 nan 8.290 nan 0.000 0.495 223 L N 2.026 123.305 121.223 0.092 0.000 2.525 223 L HA 0.295 4.654 4.340 0.031 0.000 0.278 223 L C 1.375 178.340 176.870 0.158 0.000 1.218 223 L CA 0.010 54.908 54.840 0.096 0.000 0.878 223 L CB 0.291 42.378 42.059 0.047 0.000 1.127 223 L HN 0.743 nan 8.230 nan 0.000 0.492 224 A N 7.215 130.108 122.820 0.122 0.000 2.540 224 A HA 0.347 4.685 4.320 0.031 0.000 0.239 224 A C -2.086 175.465 177.584 -0.054 0.000 1.061 224 A CA -0.741 51.274 52.037 -0.037 0.000 0.758 224 A CB -0.916 18.132 19.000 0.079 0.000 0.991 224 A HN 0.593 nan 8.150 nan 0.000 0.502 225 P HA 0.043 nan 4.420 nan 0.000 0.274 225 P C -0.463 176.811 177.300 -0.044 0.000 1.231 225 P CA -0.592 62.478 63.100 -0.051 0.000 0.790 225 P CB 0.507 32.175 31.700 -0.054 0.000 0.951 226 N N 1.894 120.582 118.700 -0.020 0.000 2.497 226 N HA 0.046 4.805 4.740 0.031 0.000 0.268 226 N C 0.360 175.862 175.510 -0.014 0.000 1.171 226 N CA 0.197 53.239 53.050 -0.014 0.000 0.948 226 N CB -0.093 38.394 38.487 -0.001 0.000 1.069 226 N HN 0.320 nan 8.380 nan 0.000 0.460 227 L N 2.234 123.450 121.223 -0.013 0.000 3.016 227 L HA 0.265 4.624 4.340 0.031 0.000 0.267 227 L C 0.394 177.270 176.870 0.011 0.000 1.182 227 L CA -0.298 54.538 54.840 -0.006 0.000 0.997 227 L CB -0.150 41.899 42.059 -0.017 0.000 1.354 227 L HN 0.490 nan 8.230 nan 0.000 0.569 228 N N 0.774 119.485 118.700 0.018 0.000 2.696 228 N HA -0.169 4.589 4.740 0.031 0.000 0.249 228 N C 0.179 175.716 175.510 0.045 0.000 1.090 228 N CA 1.129 54.198 53.050 0.031 0.000 0.716 228 N CB -1.301 37.201 38.487 0.025 0.000 1.020 228 N HN 0.544 nan 8.380 nan 0.000 0.548 229 S N -0.051 115.680 115.700 0.052 0.000 2.579 229 S HA 0.318 4.807 4.470 0.031 0.000 0.275 229 S C 0.466 175.136 174.600 0.117 0.000 1.345 229 S CA -0.573 57.674 58.200 0.077 0.000 1.031 229 S CB 1.737 64.981 63.200 0.074 0.000 0.892 229 S HN 0.167 nan 8.310 nan 0.000 0.529 230 N N 0.177 118.955 118.700 0.129 0.000 2.384 230 N HA 0.635 5.394 4.740 0.031 0.000 0.301 230 N C -1.621 174.041 175.510 0.254 0.000 1.133 230 N CA -0.347 52.790 53.050 0.144 0.000 0.853 230 N CB 1.625 40.157 38.487 0.074 0.000 1.241 230 N HN 0.643 nan 8.380 nan 0.000 0.502 231 F N 1.623 121.560 119.950 -0.021 0.000 2.588 231 F HA 0.399 4.945 4.527 0.031 0.000 0.314 231 F C -0.696 175.000 175.800 -0.173 0.000 1.134 231 F CA -1.114 56.851 58.000 -0.059 0.000 0.961 231 F CB 1.057 40.062 39.000 0.010 0.000 1.239 231 F HN 0.294 nan 8.300 nan 0.000 0.448 232 I N 5.601 125.771 120.570 -0.667 0.000 2.379 232 I HA 0.365 4.553 4.170 0.031 0.000 0.290 232 I C -0.930 174.763 176.117 -0.707 0.000 1.063 232 I CA -0.365 60.604 61.300 -0.552 0.000 1.351 232 I CB 0.812 38.600 38.000 -0.355 0.000 1.410 232 I HN 0.418 nan 8.210 nan 0.000 0.505 233 I N 6.876 127.201 120.570 -0.409 0.000 2.293 233 I HA 0.157 4.345 4.170 0.031 0.000 0.299 233 I C 0.776 176.783 176.117 -0.184 0.000 1.153 233 I CA 0.180 61.332 61.300 -0.246 0.000 1.302 233 I CB -0.120 37.799 38.000 -0.135 0.000 1.460 233 I HN 0.678 nan 8.210 nan 0.000 0.552 234 Q N 5.322 125.034 119.800 -0.147 0.000 2.300 234 Q HA 0.063 4.422 4.340 0.031 0.000 0.280 234 Q C -0.229 175.728 176.000 -0.070 0.000 1.033 234 Q CA 0.072 55.836 55.803 -0.065 0.000 0.903 234 Q CB 0.744 29.487 28.738 0.009 0.000 1.195 234 Q HN 0.559 nan 8.270 nan 0.000 0.386 235 E N 3.142 123.281 120.200 -0.102 0.000 2.349 235 E HA 0.203 4.572 4.350 0.031 0.000 0.262 235 E C -0.856 175.630 176.600 -0.191 0.000 1.088 235 E CA -0.236 56.063 56.400 -0.168 0.000 0.899 235 E CB 0.944 30.577 29.700 -0.111 0.000 1.044 235 E HN 0.365 nan 8.360 nan 0.000 0.420 236 K N 1.953 122.152 120.400 -0.335 0.000 2.244 236 K HA 0.371 4.709 4.320 0.031 0.000 0.260 236 K C -0.756 175.774 176.600 -0.116 0.000 0.951 236 K CA -0.670 55.378 56.287 -0.399 0.000 0.826 236 K CB 1.071 32.957 32.500 -1.024 0.000 1.108 236 K HN 0.388 nan 8.250 nan 0.000 0.433 237 N N 2.328 121.059 118.700 0.051 0.000 2.249 237 N HA 0.120 4.879 4.740 0.031 0.000 0.296 237 N C -0.753 174.874 175.510 0.195 0.000 1.051 237 N CA -0.638 52.504 53.050 0.154 0.000 0.815 237 N CB 1.763 40.287 38.487 0.062 0.000 1.487 237 N HN 0.770 nan 8.380 nan 0.000 0.475 238 N N 0.991 119.786 118.700 0.157 0.000 2.727 238 N HA -0.246 4.513 4.740 0.031 0.000 0.251 238 N C -1.171 174.402 175.510 0.105 0.000 1.040 238 N CA 0.346 53.430 53.050 0.057 0.000 0.712 238 N CB -0.982 37.529 38.487 0.040 0.000 0.912 238 N HN 0.532 nan 8.380 nan 0.000 0.545 239 Y N -1.844 118.453 120.300 -0.004 0.000 2.568 239 Y HA 0.637 5.205 4.550 0.031 0.000 0.327 239 Y C 0.375 176.306 175.900 0.051 0.000 1.163 239 Y CA -0.963 57.152 58.100 0.025 0.000 1.219 239 Y CB 0.300 38.760 38.460 0.000 0.000 1.308 239 Y HN -0.089 nan 8.280 nan 0.000 0.503 240 T N 2.474 117.174 114.554 0.243 0.000 2.737 240 T HA 0.212 4.581 4.350 0.031 0.000 0.296 240 T C 0.337 175.189 174.700 0.252 0.000 0.922 240 T CA -0.518 61.689 62.100 0.179 0.000 1.079 240 T CB -0.125 68.892 68.868 0.247 0.000 0.892 240 T HN 0.812 nan 8.240 nan 0.000 0.514 241 K N 1.270 121.633 120.400 -0.061 0.000 2.501 241 K HA 0.368 4.707 4.320 0.031 0.000 0.204 241 K C -0.505 175.657 176.600 -0.731 0.000 1.067 241 K CA -0.528 55.560 56.287 -0.332 0.000 1.060 241 K CB 0.747 32.918 32.500 -0.550 0.000 0.873 241 K HN 0.333 nan 8.250 nan 0.000 0.540 242 D N 0.746 121.035 120.400 -0.186 0.000 2.570 242 D HA 0.325 4.983 4.640 0.031 0.000 0.244 242 D C -1.153 175.356 176.300 0.349 0.000 1.178 242 D CA -0.834 53.157 54.000 -0.016 0.000 0.881 242 D CB 2.130 42.884 40.800 -0.077 0.000 1.453 242 D HN 0.157 nan 8.370 nan 0.000 0.447 243 I N 2.097 122.902 120.570 0.392 0.000 2.575 243 I HA 0.109 4.298 4.170 0.031 0.000 0.285 243 I C -0.412 175.777 176.117 0.119 0.000 1.085 243 I CA -0.472 61.000 61.300 0.288 0.000 1.403 243 I CB 0.381 38.529 38.000 0.247 0.000 1.409 243 I HN 0.263 nan 8.210 nan 0.000 0.557 244 L N 8.109 129.351 121.223 0.031 0.000 2.418 244 L HA 0.350 4.709 4.340 0.031 0.000 0.265 244 L C -0.087 176.876 176.870 0.155 0.000 1.143 244 L CA 0.153 55.014 54.840 0.034 0.000 0.809 244 L CB 0.822 42.803 42.059 -0.131 0.000 1.124 244 L HN 0.375 nan 8.230 nan 0.000 0.456 245 I N 3.176 123.852 120.570 0.175 0.000 2.382 245 I HA 0.301 4.489 4.170 0.031 0.000 0.286 245 I C -2.032 174.149 176.117 0.106 0.000 1.002 245 I CA -1.856 59.544 61.300 0.167 0.000 1.135 245 I CB 1.596 39.697 38.000 0.167 0.000 1.288 245 I HN 0.414 nan 8.210 nan 0.000 0.448 246 P HA 0.010 nan 4.420 nan 0.000 0.268 246 P C -0.047 177.219 177.300 -0.055 0.000 1.208 246 P CA -0.172 62.570 63.100 -0.596 0.000 0.777 246 P CB 0.400 31.482 31.700 -1.030 0.000 0.875 247 S N 0.753 116.414 115.700 -0.066 0.000 2.560 247 S HA -0.016 4.473 4.470 0.031 0.000 0.276 247 S C 1.262 175.991 174.600 0.215 0.000 1.350 247 S CA 0.191 58.437 58.200 0.078 0.000 1.024 247 S CB -0.031 63.194 63.200 0.042 0.000 0.864 247 S HN 0.368 nan 8.310 nan 0.000 0.536 248 S N 0.931 116.751 115.700 0.200 0.000 2.370 248 S HA -0.180 4.309 4.470 0.031 0.000 0.226 248 S C 1.789 176.506 174.600 0.194 0.000 1.033 248 S CA 1.480 59.806 58.200 0.210 0.000 1.011 248 S CB -0.636 62.623 63.200 0.098 0.000 0.852 248 S HN 0.922 nan 8.310 nan 0.000 0.457 249 E N 1.367 121.644 120.200 0.128 0.000 2.110 249 E HA -0.133 4.236 4.350 0.031 0.000 0.193 249 E C 2.112 178.781 176.600 0.114 0.000 0.988 249 E CA 0.954 57.414 56.400 0.100 0.000 0.804 249 E CB -0.292 29.448 29.700 0.067 0.000 0.745 249 E HN 0.466 nan 8.360 nan 0.000 0.458 250 A N 0.415 123.303 122.820 0.114 0.000 1.865 250 A HA -0.209 4.129 4.320 0.031 0.000 0.217 250 A C 1.974 179.680 177.584 0.203 0.000 1.191 250 A CA 1.679 53.797 52.037 0.135 0.000 0.623 250 A CB -1.232 17.773 19.000 0.008 0.000 0.826 250 A HN 0.476 nan 8.150 nan 0.000 0.444 251 Y N 0.216 120.640 120.300 0.207 0.000 2.193 251 Y HA -0.191 4.378 4.550 0.032 0.000 0.285 251 Y C 2.783 178.684 175.900 0.002 0.000 1.166 251 Y CA 1.301 59.442 58.100 0.068 0.000 1.181 251 Y CB -0.830 37.687 38.460 0.095 0.000 0.976 251 Y HN 0.352 nan 8.280 nan 0.000 0.520 252 G N -0.436 108.473 108.800 0.182 0.000 2.418 252 G HA2 -0.239 3.740 3.960 0.031 0.000 0.217 252 G HA3 -0.239 3.740 3.960 0.031 0.000 0.217 252 G C 1.646 176.582 174.900 0.062 0.000 1.158 252 G CA 0.963 46.122 45.100 0.099 0.000 0.771 252 G HN 0.320 nan 8.290 nan 0.000 0.545 253 K N -0.604 119.842 120.400 0.077 0.000 2.026 253 K HA 0.011 4.350 4.320 0.031 0.000 0.208 253 K C 2.152 178.786 176.600 0.057 0.000 1.048 253 K CA 1.058 57.394 56.287 0.082 0.000 0.929 253 K CB -0.337 32.233 32.500 0.115 0.000 0.713 253 K HN 0.340 nan 8.250 nan 0.000 0.439 254 F N 2.171 121.981 119.950 -0.234 0.000 2.293 254 F HA -0.148 4.397 4.527 0.031 0.000 0.300 254 F C 1.538 177.091 175.800 -0.412 0.000 1.086 254 F CA 0.302 57.993 58.000 -0.515 0.000 1.375 254 F CB 0.118 38.413 39.000 -1.175 0.000 1.045 254 F HN -0.024 nan 8.300 nan 0.000 0.516 255 S N 0.000 115.576 115.700 -0.207 0.000 2.498 255 S HA 0.000 4.489 4.470 0.031 0.000 0.327 255 S CA 0.000 58.122 58.200 -0.130 0.000 1.107 255 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 255 S HN 0.000 nan 8.310 nan 0.000 0.517