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 3mv3_1_B DATA FIRST_RESID 2 DATA SEQUENCE DYFNIKQNYY TGNFVQCLQE IEKFSKVTDN TLLFYKAKTL LALGQYQSQD DATA SEQUENCE PTSKLGKVLD LYVQFLDTKN IEELENLLKD KQNSPYELYL LATAQAILGD DATA SEQUENCE LDKSLETCVE GIDNDEAEGT TELLLLAIEV ALLNNNVSTA STIFDNYTNA DATA SEQUENCE IEDTVSGDNE XILNLAESYI KFATNKETAT SNFYYYEELS QTFPTWKTQL DATA SEQUENCE GLLNLHLQQR NIAEAQGIVE LLLSDYYSVE QKENAVLYKP TFLANQITLA DATA SEQUENCE LXQGLDTEDL TNQLVKLDHE HAFIKHHQEI DAKFDELVRK YD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.307 176.300 0.012 0.000 2.045 2 D CA 0.000 53.889 54.000 -0.185 0.000 0.868 2 D CB 0.000 40.440 40.800 -0.601 0.000 0.688 3 Y N 2.209 122.618 120.300 0.180 0.000 2.955 3 Y HA 0.394 4.944 4.550 0.000 0.000 0.386 3 Y C 1.086 177.019 175.900 0.054 0.000 1.069 3 Y CA -1.048 57.088 58.100 0.059 0.000 1.764 3 Y CB -1.355 36.911 38.460 -0.323 0.000 1.646 3 Y HN 0.033 nan 8.280 nan 0.000 0.486 4 F N 1.210 121.262 119.950 0.170 0.000 2.451 4 F HA -0.094 4.433 4.527 0.000 0.000 0.299 4 F C 1.388 177.263 175.800 0.126 0.000 1.101 4 F CA 1.220 59.295 58.000 0.126 0.000 1.436 4 F CB 0.041 39.096 39.000 0.093 0.000 1.074 4 F HN 0.187 nan 8.300 nan 0.000 0.553 5 N N 0.993 119.815 118.700 0.205 0.000 2.109 5 N HA -0.133 4.607 4.740 0.000 0.000 0.188 5 N C 1.799 177.322 175.510 0.021 0.000 1.034 5 N CA 1.833 54.950 53.050 0.113 0.000 0.846 5 N CB -0.418 38.196 38.487 0.211 0.000 1.010 5 N HN 0.259 nan 8.380 nan 0.000 0.425 6 I N 1.870 122.458 120.570 0.031 0.000 2.194 6 I HA -0.239 3.931 4.170 0.000 0.000 0.246 6 I C 2.218 178.307 176.117 -0.046 0.000 1.093 6 I CA 1.305 62.583 61.300 -0.036 0.000 1.355 6 I CB -0.428 37.462 38.000 -0.184 0.000 1.046 6 I HN 0.074 nan 8.210 nan 0.000 0.413 7 K N -0.006 120.318 120.400 -0.128 0.000 1.984 7 K HA -0.210 4.110 4.320 0.000 0.000 0.209 7 K C 2.193 178.867 176.600 0.123 0.000 1.046 7 K CA 1.468 57.766 56.287 0.018 0.000 0.934 7 K CB -0.314 32.144 32.500 -0.069 0.000 0.717 7 K HN 0.315 nan 8.250 nan 0.000 0.438 8 Q N 0.702 120.368 119.800 -0.224 0.000 2.376 8 Q HA -0.170 4.170 4.340 0.000 0.000 0.211 8 Q C 1.264 177.131 176.000 -0.221 0.000 0.986 8 Q CA 1.244 56.861 55.803 -0.310 0.000 0.886 8 Q CB 0.117 28.492 28.738 -0.605 0.000 0.927 8 Q HN 0.237 nan 8.270 nan 0.000 0.457 9 N N -1.025 117.634 118.700 -0.068 0.000 2.405 9 N HA -0.076 4.664 4.740 0.000 0.000 0.175 9 N C 0.995 176.470 175.510 -0.058 0.000 1.051 9 N CA 0.455 53.467 53.050 -0.064 0.000 0.899 9 N CB 0.008 38.519 38.487 0.040 0.000 1.000 9 N HN 0.337 nan 8.380 nan 0.000 0.451 10 Y N 0.816 121.099 120.300 -0.028 0.000 2.153 10 Y HA -0.118 4.432 4.550 0.000 0.000 0.289 10 Y C 1.358 177.144 175.900 -0.190 0.000 1.119 10 Y CA 1.449 59.520 58.100 -0.049 0.000 1.116 10 Y CB -0.547 37.954 38.460 0.069 0.000 1.004 10 Y HN -0.067 nan 8.280 nan 0.000 0.501 11 Y N 0.279 120.637 120.300 0.098 0.000 2.680 11 Y HA -0.089 4.461 4.550 0.000 0.000 0.303 11 Y C 2.149 177.961 175.900 -0.146 0.000 1.166 11 Y CA 1.252 59.363 58.100 0.018 0.000 1.344 11 Y CB -0.702 37.835 38.460 0.128 0.000 1.002 11 Y HN 0.281 nan 8.280 nan 0.000 0.537 12 T N -5.975 108.444 114.554 -0.224 0.000 2.990 12 T HA 0.439 4.789 4.350 0.000 0.000 0.250 12 T C 1.813 176.329 174.700 -0.307 0.000 1.041 12 T CA 0.453 62.356 62.100 -0.329 0.000 1.010 12 T CB 0.395 68.869 68.868 -0.657 0.000 1.003 12 T HN 0.309 nan 8.240 nan 0.000 0.499 13 G N 2.855 111.366 108.800 -0.481 0.000 2.179 13 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 13 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 13 G C -0.064 174.253 174.900 -0.972 0.000 0.990 13 G CA -0.183 44.492 45.100 -0.709 0.000 0.646 13 G HN 0.789 nan 8.290 nan 0.000 0.517 14 N N 0.706 119.030 118.700 -0.627 0.000 2.801 14 N HA 0.446 5.186 4.740 0.000 0.000 0.235 14 N C 0.842 176.125 175.510 -0.378 0.000 1.069 14 N CA -0.683 52.134 53.050 -0.389 0.000 0.946 14 N CB 0.407 38.848 38.487 -0.076 0.000 1.212 14 N HN 0.109 nan 8.380 nan 0.000 0.509 15 F N 0.593 120.573 119.950 0.050 0.000 2.234 15 F HA -0.152 4.375 4.527 0.000 0.000 0.299 15 F C 2.360 178.201 175.800 0.068 0.000 1.087 15 F CA 0.256 58.293 58.000 0.062 0.000 1.340 15 F CB -0.374 38.652 39.000 0.043 0.000 1.031 15 F HN 0.139 nan 8.300 nan 0.000 0.500 16 V N 0.419 120.435 119.914 0.170 0.000 2.222 16 V HA -0.422 3.698 4.120 0.000 0.000 0.252 16 V C 2.357 178.511 176.094 0.101 0.000 1.060 16 V CA 2.540 64.912 62.300 0.120 0.000 1.027 16 V CB -1.322 30.549 31.823 0.080 0.000 0.644 16 V HN 0.429 nan 8.190 nan 0.000 0.448 17 Q N -0.667 119.181 119.800 0.080 0.000 2.083 17 Q HA -0.199 4.141 4.340 0.000 0.000 0.198 17 Q C 2.358 178.418 176.000 0.100 0.000 0.969 17 Q CA 1.988 57.842 55.803 0.086 0.000 0.838 17 Q CB -0.466 28.324 28.738 0.087 0.000 0.900 17 Q HN 0.703 nan 8.270 nan 0.000 0.436 18 C N 0.472 119.832 119.300 0.101 0.000 2.385 18 C HA -0.211 4.249 4.460 0.000 0.000 0.275 18 C C 2.546 177.618 174.990 0.137 0.000 1.199 18 C CA 1.385 60.484 59.018 0.134 0.000 1.782 18 C CB -1.288 26.578 27.740 0.210 0.000 2.068 18 C HN 0.756 nan 8.230 nan 0.000 0.471 19 L N 0.474 121.783 121.223 0.143 0.000 2.027 19 L HA -0.158 4.182 4.340 0.000 0.000 0.206 19 L C 2.740 179.668 176.870 0.097 0.000 1.074 19 L CA 1.980 56.890 54.840 0.116 0.000 0.745 19 L CB -0.704 41.423 42.059 0.113 0.000 0.898 19 L HN 0.406 nan 8.230 nan 0.000 0.433 20 Q N -0.484 119.374 119.800 0.096 0.000 2.439 20 Q HA -0.173 4.167 4.340 0.000 0.000 0.211 20 Q C 1.704 177.770 176.000 0.110 0.000 0.978 20 Q CA 0.913 56.771 55.803 0.092 0.000 0.897 20 Q CB 0.045 28.833 28.738 0.083 0.000 0.956 20 Q HN 0.535 nan 8.270 nan 0.000 0.483 21 E N 0.017 120.287 120.200 0.117 0.000 2.371 21 E HA -0.014 4.336 4.350 0.000 0.000 0.194 21 E C 1.526 178.221 176.600 0.159 0.000 1.012 21 E CA 0.539 57.024 56.400 0.142 0.000 0.860 21 E CB 0.386 30.162 29.700 0.126 0.000 0.811 21 E HN 0.469 nan 8.360 nan 0.000 0.502 22 I N 0.403 121.037 120.570 0.107 0.000 3.462 22 I HA -0.044 4.126 4.170 0.000 0.000 0.290 22 I C 1.882 178.089 176.117 0.149 0.000 1.236 22 I CA 0.149 61.491 61.300 0.070 0.000 1.418 22 I CB 0.011 38.011 38.000 0.000 0.000 1.102 22 I HN -0.139 nan 8.210 nan 0.000 0.441 23 E N 2.181 122.459 120.200 0.131 0.000 2.153 23 E HA -0.204 4.146 4.350 0.000 0.000 0.194 23 E C 1.854 178.545 176.600 0.152 0.000 0.988 23 E CA 1.040 57.510 56.400 0.117 0.000 0.811 23 E CB -0.190 29.563 29.700 0.089 0.000 0.746 23 E HN 0.525 nan 8.360 nan 0.000 0.466 24 K N 0.139 120.658 120.400 0.198 0.000 2.152 24 K HA -0.104 4.216 4.320 0.000 0.000 0.206 24 K C 0.961 177.686 176.600 0.208 0.000 1.048 24 K CA 0.709 57.113 56.287 0.195 0.000 0.933 24 K CB -0.191 32.447 32.500 0.229 0.000 0.721 24 K HN 0.028 nan 8.250 nan 0.000 0.447 25 F N 2.318 122.306 119.950 0.063 0.000 2.913 25 F HA 0.091 4.618 4.527 0.000 0.000 0.306 25 F C 0.170 175.998 175.800 0.047 0.000 1.205 25 F CA -0.457 57.582 58.000 0.066 0.000 1.359 25 F CB -0.707 38.348 39.000 0.092 0.000 1.260 25 F HN -0.243 nan 8.300 nan 0.000 0.545 26 S N 1.661 117.441 115.700 0.134 0.000 4.176 26 S HA -0.249 4.221 4.470 0.000 0.000 0.501 26 S C 1.130 175.785 174.600 0.090 0.000 0.996 26 S CA 0.384 58.636 58.200 0.087 0.000 1.361 26 S CB -0.590 62.635 63.200 0.041 0.000 0.860 26 S HN 0.575 nan 8.310 nan 0.000 0.534 27 K N 1.595 122.049 120.400 0.090 0.000 3.333 27 K HA -0.216 4.104 4.320 0.000 0.000 0.267 27 K C -0.647 176.002 176.600 0.082 0.000 0.863 27 K CA 0.172 56.504 56.287 0.074 0.000 0.646 27 K CB -1.121 31.406 32.500 0.044 0.000 1.499 27 K HN 0.420 nan 8.250 nan 0.000 0.461 28 V N 2.638 122.631 119.914 0.130 0.000 2.284 28 V HA 0.025 4.145 4.120 0.000 0.000 0.260 28 V C 0.403 176.570 176.094 0.121 0.000 1.084 28 V CA -0.279 62.102 62.300 0.135 0.000 0.894 28 V CB 1.149 33.098 31.823 0.211 0.000 1.119 28 V HN 0.266 nan 8.190 nan 0.000 0.484 29 T N 4.540 119.136 114.554 0.071 0.000 2.751 29 T HA 0.052 4.402 4.350 0.000 0.000 0.279 29 T C -0.068 174.655 174.700 0.038 0.000 0.941 29 T CA 0.635 62.760 62.100 0.042 0.000 1.192 29 T CB -0.199 68.683 68.868 0.022 0.000 0.883 29 T HN 0.713 nan 8.240 nan 0.000 0.534 30 D N 2.555 122.966 120.400 0.020 0.000 2.738 30 D HA 0.244 4.885 4.640 0.000 0.000 0.237 30 D C 0.808 177.059 176.300 -0.082 0.000 1.123 30 D CA -0.752 53.249 54.000 0.002 0.000 0.856 30 D CB 1.229 42.065 40.800 0.060 0.000 1.552 30 D HN 0.139 nan 8.370 nan 0.000 0.480 31 N N 1.226 119.846 118.700 -0.134 0.000 2.069 31 N HA -0.142 4.598 4.740 0.000 0.000 0.191 31 N C 1.431 176.709 175.510 -0.388 0.000 1.031 31 N CA 1.518 54.413 53.050 -0.259 0.000 0.852 31 N CB -0.268 38.015 38.487 -0.341 0.000 1.018 31 N HN 0.499 nan 8.380 nan 0.000 0.423 32 T N 2.324 116.630 114.554 -0.414 0.000 2.684 32 T HA -0.075 4.275 4.350 0.000 0.000 0.267 32 T C 2.223 176.812 174.700 -0.185 0.000 1.036 32 T CA 0.761 62.661 62.100 -0.333 0.000 1.148 32 T CB -0.356 68.342 68.868 -0.285 0.000 0.863 32 T HN 0.139 nan 8.240 nan 0.000 0.436 33 L N 0.451 121.501 121.223 -0.289 0.000 2.042 33 L HA -0.067 4.274 4.340 0.000 0.000 0.210 33 L C 2.511 179.325 176.870 -0.094 0.000 1.076 33 L CA 1.047 55.733 54.840 -0.256 0.000 0.749 33 L CB -0.482 41.461 42.059 -0.194 0.000 0.893 33 L HN 0.275 nan 8.230 nan 0.000 0.432 34 L N -1.129 120.051 121.223 -0.072 0.000 1.976 34 L HA -0.279 4.061 4.340 0.000 0.000 0.209 34 L C 2.602 179.468 176.870 -0.006 0.000 1.071 34 L CA 1.710 56.528 54.840 -0.037 0.000 0.746 34 L CB -0.399 41.633 42.059 -0.045 0.000 0.890 34 L HN 0.180 nan 8.230 nan 0.000 0.432 35 F N 0.567 120.411 119.950 -0.176 0.000 2.024 35 F HA -0.378 4.149 4.527 0.000 0.000 0.296 35 F C 2.345 177.988 175.800 -0.262 0.000 1.137 35 F CA 2.361 60.238 58.000 -0.205 0.000 1.200 35 F CB -1.034 37.882 39.000 -0.141 0.000 0.954 35 F HN 0.096 nan 8.300 nan 0.000 0.497 36 Y N 0.211 120.414 120.300 -0.162 0.000 2.207 36 Y HA -0.234 4.316 4.550 0.000 0.000 0.287 36 Y C 2.584 178.337 175.900 -0.245 0.000 1.156 36 Y CA 1.984 59.880 58.100 -0.340 0.000 1.182 36 Y CB -0.815 37.498 38.460 -0.246 0.000 0.979 36 Y HN 0.146 nan 8.280 nan 0.000 0.521 37 K N 0.221 120.609 120.400 -0.020 0.000 1.985 37 K HA -0.189 4.131 4.320 0.000 0.000 0.210 37 K C 2.389 178.966 176.600 -0.039 0.000 1.047 37 K CA 1.292 57.567 56.287 -0.019 0.000 0.932 37 K CB -0.415 32.070 32.500 -0.026 0.000 0.716 37 K HN 0.203 nan 8.250 nan 0.000 0.439 38 A N 1.291 124.074 122.820 -0.063 0.000 1.873 38 A HA -0.265 4.055 4.320 0.000 0.000 0.218 38 A C 2.067 179.622 177.584 -0.048 0.000 1.193 38 A CA 2.188 54.238 52.037 0.023 0.000 0.629 38 A CB -0.605 18.399 19.000 0.005 0.000 0.826 38 A HN 0.368 nan 8.150 nan 0.000 0.447 39 K N -1.310 118.901 120.400 -0.316 0.000 2.097 39 K HA -0.097 4.223 4.320 0.000 0.000 0.206 39 K C 2.088 178.624 176.600 -0.106 0.000 1.049 39 K CA 1.800 57.859 56.287 -0.380 0.000 0.933 39 K CB -0.236 31.760 32.500 -0.840 0.000 0.717 39 K HN 0.557 nan 8.250 nan 0.000 0.442 40 T N 1.527 116.085 114.554 0.006 0.000 2.857 40 T HA -0.050 4.300 4.350 0.000 0.000 0.266 40 T C 1.573 176.293 174.700 0.033 0.000 1.048 40 T CA 0.530 62.721 62.100 0.151 0.000 1.139 40 T CB 0.016 69.031 68.868 0.246 0.000 0.874 40 T HN 0.064 nan 8.240 nan 0.000 0.455 41 L N 1.086 122.332 121.223 0.039 0.000 2.046 41 L HA -0.025 4.315 4.340 0.000 0.000 0.208 41 L C 2.406 179.315 176.870 0.066 0.000 1.077 41 L CA 1.388 56.264 54.840 0.059 0.000 0.747 41 L CB -1.009 41.092 42.059 0.070 0.000 0.896 41 L HN 0.302 nan 8.230 nan 0.000 0.432 42 L N 0.132 121.383 121.223 0.047 0.000 2.056 42 L HA -0.116 4.224 4.340 0.000 0.000 0.207 42 L C 2.503 179.263 176.870 -0.183 0.000 1.078 42 L CA 1.885 56.692 54.840 -0.054 0.000 0.749 42 L CB -0.908 41.048 42.059 -0.171 0.000 0.901 42 L HN 0.213 nan 8.230 nan 0.000 0.433 43 A N -0.642 121.989 122.820 -0.316 0.000 2.178 43 A HA 0.001 4.321 4.320 0.000 0.000 0.218 43 A C 1.236 178.520 177.584 -0.500 0.000 1.157 43 A CA 0.577 52.211 52.037 -0.671 0.000 0.689 43 A CB -0.251 17.894 19.000 -1.425 0.000 0.787 43 A HN 0.432 nan 8.150 nan 0.000 0.465 44 L N -4.017 117.074 121.223 -0.219 0.000 2.260 44 L HA 0.521 4.861 4.340 0.000 0.000 0.265 44 L C 1.994 178.827 176.870 -0.060 0.000 1.015 44 L CA -0.420 54.368 54.840 -0.088 0.000 0.826 44 L CB 0.545 42.610 42.059 0.010 0.000 1.373 44 L HN 0.226 nan 8.230 nan 0.000 0.450 45 G N -0.023 108.758 108.800 -0.032 0.000 2.728 45 G HA2 -0.243 3.717 3.960 0.000 0.000 0.224 45 G HA3 -0.243 3.717 3.960 0.000 0.000 0.224 45 G C 0.278 175.164 174.900 -0.023 0.000 1.123 45 G CA 1.516 46.598 45.100 -0.030 0.000 0.755 45 G HN 0.737 nan 8.290 nan 0.000 0.622 46 Q N -2.966 116.831 119.800 -0.005 0.000 2.574 46 Q HA 0.449 4.789 4.340 0.000 0.000 0.265 46 Q C -1.680 174.353 176.000 0.055 0.000 0.975 46 Q CA -1.146 54.671 55.803 0.023 0.000 0.923 46 Q CB 0.781 29.524 28.738 0.008 0.000 1.518 46 Q HN 0.208 nan 8.270 nan 0.000 0.401 47 Y N 1.910 122.180 120.300 -0.050 0.000 2.320 47 Y HA 0.413 4.964 4.550 0.000 0.000 0.324 47 Y C -0.880 175.001 175.900 -0.031 0.000 1.190 47 Y CA -0.131 57.941 58.100 -0.047 0.000 1.215 47 Y CB 1.593 40.024 38.460 -0.049 0.000 1.221 47 Y HN 0.586 nan 8.280 nan 0.000 0.486 48 Q N 4.497 123.790 119.800 -0.844 0.000 2.695 48 Q HA 0.172 4.512 4.340 0.000 0.000 0.246 48 Q C -0.751 174.769 176.000 -0.801 0.000 0.961 48 Q CA -0.473 54.965 55.803 -0.609 0.000 0.708 48 Q CB 1.247 29.810 28.738 -0.292 0.000 1.282 48 Q HN 0.851 nan 8.270 nan 0.000 0.482 49 S N 1.273 116.493 115.700 -0.799 0.000 2.885 49 S HA -0.094 4.376 4.470 0.000 0.000 0.334 49 S C 0.963 175.433 174.600 -0.217 0.000 1.224 49 S CA 0.322 58.306 58.200 -0.360 0.000 1.080 49 S CB 0.678 63.883 63.200 0.008 0.000 0.801 49 S HN 0.480 nan 8.310 nan 0.000 0.510 50 Q N 1.663 121.360 119.800 -0.171 0.000 2.123 50 Q HA 0.015 4.355 4.340 0.000 0.000 0.196 50 Q C -0.195 175.774 176.000 -0.051 0.000 0.958 50 Q CA 1.091 56.830 55.803 -0.106 0.000 0.841 50 Q CB -0.000 28.680 28.738 -0.095 0.000 0.915 50 Q HN 1.019 nan 8.270 nan 0.000 0.455 51 D N -1.018 119.367 120.400 -0.025 0.000 2.891 51 D HA 0.110 4.750 4.640 0.000 0.000 0.224 51 D C -2.640 173.667 176.300 0.011 0.000 1.321 51 D CA -1.915 52.081 54.000 -0.007 0.000 0.929 51 D CB 1.545 42.342 40.800 -0.006 0.000 1.551 51 D HN -0.166 nan 8.370 nan 0.000 0.574 52 P HA 0.086 nan 4.420 nan 0.000 0.257 52 P C 0.665 177.980 177.300 0.025 0.000 1.325 52 P CA 0.024 63.142 63.100 0.030 0.000 0.850 52 P CB 0.377 32.096 31.700 0.031 0.000 1.324 53 T N -1.440 113.124 114.554 0.017 0.000 2.894 53 T HA 0.003 4.353 4.350 0.000 0.000 0.258 53 T C 1.002 175.712 174.700 0.016 0.000 1.043 53 T CA 0.642 62.751 62.100 0.015 0.000 1.141 53 T CB -0.496 68.378 68.868 0.010 0.000 0.873 53 T HN 0.131 nan 8.240 nan 0.000 0.449 54 S N 2.088 117.797 115.700 0.016 0.000 2.516 54 S HA 0.142 4.612 4.470 0.000 0.000 0.282 54 S C 0.506 175.119 174.600 0.022 0.000 1.286 54 S CA -0.228 57.980 58.200 0.014 0.000 1.066 54 S CB 0.557 63.762 63.200 0.008 0.000 0.884 54 S HN 0.297 nan 8.310 nan 0.000 0.491 55 K N 1.971 122.384 120.400 0.021 0.000 3.358 55 K HA 0.078 4.398 4.320 0.000 0.000 0.297 55 K C 0.413 177.032 176.600 0.032 0.000 1.064 55 K CA 0.089 56.392 56.287 0.027 0.000 1.144 55 K CB -0.278 32.236 32.500 0.023 0.000 1.289 55 K HN 0.524 nan 8.250 nan 0.000 0.372 56 L N -4.061 117.183 121.223 0.035 0.000 1.654 56 L HA 0.230 4.570 4.340 0.000 0.000 0.132 56 L C 1.621 178.523 176.870 0.053 0.000 1.375 56 L CA 0.825 55.691 54.840 0.043 0.000 1.120 56 L CB -0.505 41.563 42.059 0.015 0.000 2.321 56 L HN 0.049 nan 8.230 nan 0.000 0.472 57 G N 0.387 109.211 108.800 0.039 0.000 2.470 57 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 57 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 57 G C 1.429 176.371 174.900 0.070 0.000 1.121 57 G CA 0.940 46.071 45.100 0.050 0.000 0.766 57 G HN 0.402 nan 8.290 nan 0.000 0.553 58 K N 0.075 120.510 120.400 0.059 0.000 2.228 58 K HA 0.066 4.386 4.320 0.000 0.000 0.202 58 K C 2.400 179.047 176.600 0.078 0.000 1.051 58 K CA 0.513 56.838 56.287 0.064 0.000 0.960 58 K CB 0.015 32.543 32.500 0.047 0.000 0.743 58 K HN 0.209 nan 8.250 nan 0.000 0.458 59 V N 1.723 121.685 119.914 0.079 0.000 2.283 59 V HA -0.239 3.881 4.120 0.000 0.000 0.243 59 V C 2.264 178.429 176.094 0.117 0.000 1.039 59 V CA 1.427 63.782 62.300 0.092 0.000 1.016 59 V CB -0.422 31.456 31.823 0.091 0.000 0.650 59 V HN 0.277 nan 8.190 nan 0.000 0.449 60 L N 0.161 121.444 121.223 0.100 0.000 2.021 60 L HA -0.292 4.048 4.340 0.000 0.000 0.215 60 L C 2.342 179.287 176.870 0.124 0.000 1.074 60 L CA 2.005 56.890 54.840 0.075 0.000 0.760 60 L CB -0.955 41.153 42.059 0.081 0.000 0.889 60 L HN 0.344 nan 8.230 nan 0.000 0.433 61 D N -0.008 120.498 120.400 0.176 0.000 2.116 61 D HA -0.192 4.448 4.640 0.000 0.000 0.193 61 D C 2.345 178.726 176.300 0.135 0.000 0.998 61 D CA 1.202 55.318 54.000 0.194 0.000 0.836 61 D CB -0.288 40.608 40.800 0.159 0.000 0.951 61 D HN 0.216 nan 8.370 nan 0.000 0.449 62 L N -0.498 120.801 121.223 0.128 0.000 1.989 62 L HA -0.236 4.104 4.340 0.000 0.000 0.211 62 L C 2.356 179.321 176.870 0.159 0.000 1.071 62 L CA 1.382 56.295 54.840 0.121 0.000 0.749 62 L CB -0.579 41.541 42.059 0.102 0.000 0.890 62 L HN 0.146 nan 8.230 nan 0.000 0.431 63 Y N 0.429 120.744 120.300 0.025 0.000 2.102 63 Y HA -0.330 4.220 4.550 0.000 0.000 0.280 63 Y C 2.385 178.321 175.900 0.061 0.000 1.178 63 Y CA 2.256 60.371 58.100 0.025 0.000 1.146 63 Y CB -0.235 38.203 38.460 -0.038 0.000 0.968 63 Y HN -0.084 nan 8.280 nan 0.000 0.504 64 V N 0.719 120.757 119.914 0.206 0.000 2.358 64 V HA -0.329 3.791 4.120 0.000 0.000 0.246 64 V C 2.344 178.430 176.094 -0.015 0.000 1.047 64 V CA 2.174 64.475 62.300 0.002 0.000 1.035 64 V CB -1.098 30.532 31.823 -0.320 0.000 0.658 64 V HN 0.517 nan 8.190 nan 0.000 0.452 65 Q N -0.262 119.557 119.800 0.032 0.000 2.135 65 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 65 Q C 2.127 178.119 176.000 -0.012 0.000 0.981 65 Q CA 2.126 57.938 55.803 0.016 0.000 0.856 65 Q CB -0.285 28.481 28.738 0.046 0.000 0.902 65 Q HN 0.642 nan 8.270 nan 0.000 0.425 66 F N 0.851 120.730 119.950 -0.119 0.000 2.069 66 F HA -0.257 4.270 4.527 0.000 0.000 0.298 66 F C 1.628 177.312 175.800 -0.194 0.000 1.113 66 F CA 1.277 59.176 58.000 -0.167 0.000 1.214 66 F CB -0.492 38.355 39.000 -0.255 0.000 0.978 66 F HN 0.138 nan 8.300 nan 0.000 0.474 67 L N 0.581 121.629 121.223 -0.292 0.000 2.270 67 L HA -0.253 4.087 4.340 0.000 0.000 0.217 67 L C 1.568 178.240 176.870 -0.329 0.000 1.107 67 L CA 1.751 56.381 54.840 -0.349 0.000 0.772 67 L CB -0.993 40.971 42.059 -0.158 0.000 0.902 67 L HN 0.242 nan 8.230 nan 0.000 0.439 68 D N -1.187 119.059 120.400 -0.257 0.000 2.370 68 D HA 0.104 4.744 4.640 0.000 0.000 0.230 68 D C 0.517 176.689 176.300 -0.214 0.000 1.143 68 D CA 0.631 54.515 54.000 -0.193 0.000 0.834 68 D CB 0.338 41.068 40.800 -0.117 0.000 0.944 68 D HN 0.430 nan 8.370 nan 0.000 0.504 69 T N -2.896 111.456 114.554 -0.337 0.000 2.651 69 T HA 0.295 4.646 4.350 0.000 0.000 0.279 69 T C 0.153 174.563 174.700 -0.483 0.000 1.447 69 T CA -0.684 61.233 62.100 -0.305 0.000 1.056 69 T CB 1.588 70.332 68.868 -0.208 0.000 1.904 69 T HN -0.182 nan 8.240 nan 0.000 0.437 70 K N 1.285 121.465 120.400 -0.367 0.000 2.684 70 K HA 0.227 4.547 4.320 0.000 0.000 0.189 70 K C -0.762 175.787 176.600 -0.085 0.000 1.154 70 K CA -0.365 55.718 56.287 -0.340 0.000 1.109 70 K CB 0.360 32.758 32.500 -0.170 0.000 0.826 70 K HN 0.583 nan 8.250 nan 0.000 0.501 71 N N 1.559 120.230 118.700 -0.048 0.000 2.457 71 N HA 0.129 4.869 4.740 0.000 0.000 0.250 71 N C 0.275 175.941 175.510 0.260 0.000 0.982 71 N CA -0.431 52.673 53.050 0.090 0.000 0.941 71 N CB 0.858 39.364 38.487 0.031 0.000 1.120 71 N HN -0.039 nan 8.380 nan 0.000 0.505 72 I N -0.328 120.397 120.570 0.258 0.000 3.749 72 I HA 0.016 4.186 4.170 0.000 0.000 0.314 72 I C 1.498 177.655 176.117 0.067 0.000 1.267 72 I CA -0.301 61.091 61.300 0.153 0.000 1.169 72 I CB -0.742 37.269 38.000 0.018 0.000 1.009 72 I HN 0.337 nan 8.210 nan 0.000 0.444 73 E N 2.241 122.486 120.200 0.076 0.000 1.963 73 E HA -0.294 4.057 4.350 0.000 0.000 0.215 73 E C 1.599 178.220 176.600 0.036 0.000 0.993 73 E CA 1.818 58.244 56.400 0.044 0.000 0.880 73 E CB -0.810 28.913 29.700 0.040 0.000 0.811 73 E HN 0.570 nan 8.360 nan 0.000 0.539 74 E N 0.933 121.157 120.200 0.040 0.000 2.187 74 E HA -0.191 4.159 4.350 0.000 0.000 0.199 74 E C 2.262 178.882 176.600 0.033 0.000 1.004 74 E CA 0.756 57.177 56.400 0.036 0.000 0.813 74 E CB -0.245 29.479 29.700 0.040 0.000 0.736 74 E HN 0.224 nan 8.360 nan 0.000 0.468 75 L N 0.824 122.068 121.223 0.036 0.000 1.937 75 L HA -0.247 4.093 4.340 0.000 0.000 0.213 75 L C 2.604 179.472 176.870 -0.003 0.000 1.077 75 L CA 1.692 56.540 54.840 0.014 0.000 0.758 75 L CB -0.234 41.808 42.059 -0.029 0.000 0.888 75 L HN 0.148 nan 8.230 nan 0.000 0.433 76 E N -0.388 119.801 120.200 -0.019 0.000 2.110 76 E HA -0.282 4.068 4.350 0.000 0.000 0.193 76 E C 1.832 178.432 176.600 -0.000 0.000 0.988 76 E CA 1.515 57.905 56.400 -0.018 0.000 0.804 76 E CB 0.034 29.719 29.700 -0.025 0.000 0.745 76 E HN 0.435 nan 8.360 nan 0.000 0.458 77 N N 0.454 119.159 118.700 0.008 0.000 2.025 77 N HA -0.145 4.595 4.740 0.000 0.000 0.194 77 N C 1.196 176.714 175.510 0.014 0.000 1.044 77 N CA 1.083 54.140 53.050 0.011 0.000 0.851 77 N CB -0.134 38.362 38.487 0.015 0.000 1.036 77 N HN 0.080 nan 8.380 nan 0.000 0.422 78 L N 0.617 121.850 121.223 0.018 0.000 2.855 78 L HA 0.099 4.439 4.340 0.000 0.000 0.257 78 L C 1.037 177.920 176.870 0.022 0.000 1.206 78 L CA 0.157 55.010 54.840 0.021 0.000 1.042 78 L CB -0.210 41.865 42.059 0.026 0.000 1.321 78 L HN 0.383 nan 8.230 nan 0.000 0.417 79 L N -2.277 118.956 121.223 0.017 0.000 2.481 79 L HA 0.195 4.535 4.340 0.000 0.000 0.253 79 L C 0.664 177.542 176.870 0.014 0.000 1.071 79 L CA -0.062 54.789 54.840 0.018 0.000 1.189 79 L CB 0.544 42.614 42.059 0.019 0.000 2.356 79 L HN 0.034 nan 8.230 nan 0.000 0.545 80 K N 1.438 121.844 120.400 0.009 0.000 2.319 80 K HA 0.040 4.360 4.320 0.000 0.000 0.265 80 K C -0.222 176.382 176.600 0.008 0.000 1.000 80 K CA 0.521 56.812 56.287 0.006 0.000 0.943 80 K CB 0.448 32.949 32.500 0.002 0.000 0.950 80 K HN 0.183 nan 8.250 nan 0.000 0.485 81 D N 0.101 120.505 120.400 0.007 0.000 3.059 81 D HA -0.153 4.487 4.640 0.000 0.000 0.208 81 D C -0.711 175.595 176.300 0.010 0.000 1.079 81 D CA 1.181 55.186 54.000 0.008 0.000 0.986 81 D CB -0.585 40.219 40.800 0.008 0.000 1.090 81 D HN 0.715 nan 8.370 nan 0.000 0.428 82 K N 0.239 120.646 120.400 0.012 0.000 2.553 82 K HA 0.493 4.813 4.320 0.000 0.000 0.250 82 K C -0.396 176.213 176.600 0.015 0.000 0.953 82 K CA -0.791 55.504 56.287 0.013 0.000 0.800 82 K CB 1.818 34.327 32.500 0.015 0.000 1.243 82 K HN -0.184 nan 8.250 nan 0.000 0.435 83 Q N 3.122 122.932 119.800 0.015 0.000 2.263 83 Q HA 0.051 4.392 4.340 0.000 0.000 0.289 83 Q C -0.436 175.576 176.000 0.022 0.000 1.061 83 Q CA 0.501 56.315 55.803 0.017 0.000 0.927 83 Q CB 0.301 29.049 28.738 0.016 0.000 1.154 83 Q HN 0.714 nan 8.270 nan 0.000 0.378 84 N N 0.213 118.928 118.700 0.025 0.000 2.571 84 N HA 0.276 5.016 4.740 0.000 0.000 0.273 84 N C -1.030 174.504 175.510 0.040 0.000 1.340 84 N CA -0.781 52.289 53.050 0.033 0.000 0.789 84 N CB 1.276 39.784 38.487 0.035 0.000 1.514 84 N HN 0.386 nan 8.380 nan 0.000 0.499 85 S N 0.389 116.121 115.700 0.053 0.000 2.568 85 S HA 0.083 4.553 4.470 0.000 0.000 0.282 85 S C -1.201 173.442 174.600 0.071 0.000 1.338 85 S CA -0.983 57.260 58.200 0.073 0.000 1.045 85 S CB 0.340 63.601 63.200 0.101 0.000 0.873 85 S HN 0.454 nan 8.310 nan 0.000 0.516 86 P HA -0.144 nan 4.420 nan 0.000 0.215 86 P C 0.857 178.139 177.300 -0.029 0.000 1.153 86 P CA 1.550 64.642 63.100 -0.015 0.000 0.853 86 P CB -0.205 31.445 31.700 -0.084 0.000 0.788 87 Y N 1.156 121.366 120.300 -0.150 0.000 2.139 87 Y HA -0.225 4.325 4.550 0.000 0.000 0.282 87 Y C 2.690 178.582 175.900 -0.013 0.000 1.179 87 Y CA 1.799 59.728 58.100 -0.285 0.000 1.161 87 Y CB -1.138 37.081 38.460 -0.401 0.000 0.970 87 Y HN 0.088 nan 8.280 nan 0.000 0.511 88 E N -0.034 120.271 120.200 0.176 0.000 2.017 88 E HA -0.214 4.136 4.350 0.000 0.000 0.193 88 E C 2.246 178.930 176.600 0.139 0.000 0.997 88 E CA 1.427 57.914 56.400 0.145 0.000 0.804 88 E CB -0.492 29.267 29.700 0.097 0.000 0.757 88 E HN 0.389 nan 8.360 nan 0.000 0.448 89 L N 0.255 121.539 121.223 0.102 0.000 1.997 89 L HA -0.286 4.055 4.340 0.000 0.000 0.216 89 L C 2.525 179.466 176.870 0.117 0.000 1.074 89 L CA 1.758 56.644 54.840 0.076 0.000 0.763 89 L CB -0.641 41.441 42.059 0.038 0.000 0.890 89 L HN 0.248 nan 8.230 nan 0.000 0.434 90 Y N 0.625 120.923 120.300 -0.002 0.000 2.062 90 Y HA -0.396 4.154 4.550 0.000 0.000 0.273 90 Y C 2.433 178.384 175.900 0.086 0.000 1.206 90 Y CA 2.151 60.265 58.100 0.023 0.000 1.125 90 Y CB -0.297 38.173 38.460 0.017 0.000 0.951 90 Y HN 0.046 nan 8.280 nan 0.000 0.501 91 L N -0.482 121.001 121.223 0.434 0.000 2.079 91 L HA -0.268 4.073 4.340 0.000 0.000 0.210 91 L C 2.580 179.615 176.870 0.276 0.000 1.081 91 L CA 1.251 56.334 54.840 0.406 0.000 0.752 91 L CB -0.720 41.509 42.059 0.284 0.000 0.896 91 L HN 0.399 nan 8.230 nan 0.000 0.433 92 L N -0.141 121.142 121.223 0.101 0.000 1.988 92 L HA -0.217 4.123 4.340 0.000 0.000 0.207 92 L C 2.849 179.654 176.870 -0.108 0.000 1.071 92 L CA 1.660 56.468 54.840 -0.055 0.000 0.744 92 L CB -0.447 41.593 42.059 -0.031 0.000 0.893 92 L HN 0.287 nan 8.230 nan 0.000 0.433 93 A N -0.369 122.410 122.820 -0.068 0.000 1.884 93 A HA -0.289 4.031 4.320 0.000 0.000 0.219 93 A C 2.192 179.709 177.584 -0.113 0.000 1.197 93 A CA 2.792 54.770 52.037 -0.099 0.000 0.637 93 A CB -1.258 17.669 19.000 -0.122 0.000 0.827 93 A HN 0.562 nan 8.150 nan 0.000 0.450 94 T N 0.433 114.930 114.554 -0.094 0.000 2.622 94 T HA -0.090 4.260 4.350 0.000 0.000 0.266 94 T C 2.232 176.876 174.700 -0.094 0.000 1.047 94 T CA 2.140 64.213 62.100 -0.046 0.000 1.159 94 T CB -0.812 68.138 68.868 0.136 0.000 0.863 94 T HN 0.720 nan 8.240 nan 0.000 0.422 95 A N 1.791 124.442 122.820 -0.282 0.000 1.870 95 A HA -0.323 3.997 4.320 0.000 0.000 0.219 95 A C 2.283 179.675 177.584 -0.321 0.000 1.224 95 A CA 2.439 54.013 52.037 -0.772 0.000 0.650 95 A CB -1.155 16.994 19.000 -1.417 0.000 0.836 95 A HN 0.646 nan 8.150 nan 0.000 0.454 96 Q N -0.924 118.723 119.800 -0.255 0.000 2.012 96 Q HA -0.252 4.088 4.340 0.000 0.000 0.211 96 Q C 2.438 178.420 176.000 -0.029 0.000 1.009 96 Q CA 1.953 57.695 55.803 -0.101 0.000 0.866 96 Q CB -0.564 28.119 28.738 -0.091 0.000 0.945 96 Q HN 0.715 nan 8.270 nan 0.000 0.414 97 A N 0.790 123.584 122.820 -0.042 0.000 1.986 97 A HA -0.206 4.114 4.320 0.000 0.000 0.220 97 A C 2.053 179.646 177.584 0.016 0.000 1.171 97 A CA 1.574 53.600 52.037 -0.019 0.000 0.640 97 A CB -0.864 18.113 19.000 -0.039 0.000 0.811 97 A HN 0.408 nan 8.150 nan 0.000 0.451 98 I N -0.918 119.684 120.570 0.053 0.000 2.493 98 I HA -0.204 3.966 4.170 0.000 0.000 0.254 98 I C 2.091 178.259 176.117 0.084 0.000 1.160 98 I CA 0.821 62.175 61.300 0.090 0.000 1.445 98 I CB -0.269 37.836 38.000 0.174 0.000 1.086 98 I HN 0.260 nan 8.210 nan 0.000 0.433 99 L N 0.181 121.468 121.223 0.107 0.000 2.341 99 L HA 0.088 4.428 4.340 0.000 0.000 0.214 99 L C 1.750 178.638 176.870 0.030 0.000 1.115 99 L CA 1.035 55.922 54.840 0.078 0.000 0.820 99 L CB -0.169 41.955 42.059 0.108 0.000 0.944 99 L HN 0.512 nan 8.230 nan 0.000 0.452 100 G N -1.349 107.462 108.800 0.018 0.000 2.211 100 G HA2 -0.224 3.736 3.960 0.000 0.000 0.201 100 G HA3 -0.224 3.736 3.960 0.000 0.000 0.201 100 G C 0.187 175.086 174.900 -0.001 0.000 0.997 100 G CA -0.121 44.980 45.100 0.002 0.000 0.652 100 G HN 0.233 nan 8.290 nan 0.000 0.500 101 D N 1.275 121.676 120.400 0.000 0.000 2.551 101 D HA 0.353 4.993 4.640 0.000 0.000 0.223 101 D C 1.877 178.168 176.300 -0.015 0.000 1.144 101 D CA -0.127 53.869 54.000 -0.007 0.000 1.025 101 D CB -0.091 40.704 40.800 -0.007 0.000 1.085 101 D HN 0.358 nan 8.370 nan 0.000 0.506 102 L N 1.118 122.332 121.223 -0.014 0.000 2.131 102 L HA -0.072 4.268 4.340 0.000 0.000 0.206 102 L C 1.943 178.800 176.870 -0.021 0.000 1.087 102 L CA 0.582 55.410 54.840 -0.020 0.000 0.767 102 L CB 0.062 42.111 42.059 -0.017 0.000 0.917 102 L HN 0.193 nan 8.230 nan 0.000 0.441 103 D N 0.240 120.631 120.400 -0.015 0.000 2.123 103 D HA -0.238 4.402 4.640 0.000 0.000 0.196 103 D C 2.028 178.317 176.300 -0.017 0.000 0.992 103 D CA 1.310 55.302 54.000 -0.014 0.000 0.833 103 D CB 0.110 40.904 40.800 -0.009 0.000 0.954 103 D HN 0.263 nan 8.370 nan 0.000 0.455 104 K N 0.854 121.243 120.400 -0.019 0.000 2.062 104 K HA -0.095 4.225 4.320 0.000 0.000 0.205 104 K C 2.249 178.831 176.600 -0.031 0.000 1.051 104 K CA 0.687 56.961 56.287 -0.022 0.000 0.941 104 K CB -0.036 32.452 32.500 -0.021 0.000 0.719 104 K HN -0.143 nan 8.250 nan 0.000 0.440 105 S N 1.459 117.137 115.700 -0.037 0.000 2.368 105 S HA -0.206 4.264 4.470 0.000 0.000 0.226 105 S C 1.939 176.507 174.600 -0.054 0.000 1.044 105 S CA 1.578 59.746 58.200 -0.052 0.000 1.062 105 S CB -0.407 62.760 63.200 -0.055 0.000 0.931 105 S HN 0.461 nan 8.310 nan 0.000 0.440 106 L N 0.919 122.115 121.223 -0.044 0.000 2.079 106 L HA -0.128 4.212 4.340 0.000 0.000 0.210 106 L C 2.587 179.437 176.870 -0.034 0.000 1.081 106 L CA 2.165 56.980 54.840 -0.041 0.000 0.752 106 L CB -0.545 41.497 42.059 -0.029 0.000 0.896 106 L HN 0.531 nan 8.230 nan 0.000 0.433 107 E N -0.742 119.442 120.200 -0.027 0.000 2.038 107 E HA -0.242 4.108 4.350 0.000 0.000 0.195 107 E C 1.892 178.477 176.600 -0.024 0.000 1.000 107 E CA 2.091 58.478 56.400 -0.021 0.000 0.803 107 E CB -0.005 29.685 29.700 -0.017 0.000 0.750 107 E HN 0.476 nan 8.360 nan 0.000 0.448 108 T N 0.389 114.925 114.554 -0.030 0.000 2.653 108 T HA -0.254 4.096 4.350 0.000 0.000 0.268 108 T C 2.001 176.680 174.700 -0.035 0.000 1.035 108 T CA 1.436 63.517 62.100 -0.031 0.000 1.154 108 T CB -0.589 68.254 68.868 -0.040 0.000 0.862 108 T HN 0.346 nan 8.240 nan 0.000 0.441 109 C N 0.915 120.186 119.300 -0.049 0.000 2.413 109 C HA -0.053 4.407 4.460 0.000 0.000 0.277 109 C C 2.877 177.838 174.990 -0.047 0.000 1.228 109 C CA 0.503 59.485 59.018 -0.059 0.000 1.731 109 C CB -1.244 26.450 27.740 -0.077 0.000 2.042 109 C HN 0.418 nan 8.230 nan 0.000 0.468 110 V N 0.925 120.817 119.914 -0.037 0.000 2.332 110 V HA -0.272 3.848 4.120 0.000 0.000 0.248 110 V C 2.393 178.476 176.094 -0.018 0.000 1.055 110 V CA 2.346 64.630 62.300 -0.027 0.000 1.038 110 V CB -0.970 30.845 31.823 -0.014 0.000 0.651 110 V HN 0.654 nan 8.190 nan 0.000 0.450 111 E N 0.713 120.904 120.200 -0.015 0.000 2.097 111 E HA -0.236 4.114 4.350 0.000 0.000 0.196 111 E C 2.227 178.823 176.600 -0.006 0.000 1.000 111 E CA 1.739 58.134 56.400 -0.007 0.000 0.804 111 E CB -0.448 29.248 29.700 -0.006 0.000 0.740 111 E HN 0.604 nan 8.360 nan 0.000 0.454 112 G N 0.847 109.639 108.800 -0.014 0.000 2.396 112 G HA2 -0.155 3.805 3.960 0.000 0.000 0.214 112 G HA3 -0.155 3.805 3.960 0.000 0.000 0.214 112 G C 1.568 176.456 174.900 -0.020 0.000 1.166 112 G CA 0.516 45.608 45.100 -0.013 0.000 0.793 112 G HN 0.258 nan 8.290 nan 0.000 0.533 113 I N 1.649 122.196 120.570 -0.039 0.000 2.530 113 I HA -0.141 4.029 4.170 0.000 0.000 0.257 113 I C 1.260 177.378 176.117 0.001 0.000 1.179 113 I CA 0.836 62.104 61.300 -0.053 0.000 1.440 113 I CB -0.113 37.829 38.000 -0.097 0.000 1.087 113 I HN 0.067 nan 8.210 nan 0.000 0.440 114 D N 0.840 121.245 120.400 0.007 0.000 2.378 114 D HA -0.062 4.578 4.640 0.000 0.000 0.227 114 D C 0.846 177.163 176.300 0.028 0.000 1.012 114 D CA 0.559 54.573 54.000 0.023 0.000 0.905 114 D CB -0.328 40.481 40.800 0.015 0.000 0.895 114 D HN 0.372 nan 8.370 nan 0.000 0.532 115 N N 1.328 120.044 118.700 0.028 0.000 2.279 115 N HA -0.032 4.708 4.740 0.000 0.000 0.226 115 N C -0.553 174.984 175.510 0.045 0.000 1.126 115 N CA -0.088 52.981 53.050 0.032 0.000 0.846 115 N CB 0.230 38.734 38.487 0.028 0.000 1.050 115 N HN -0.008 nan 8.380 nan 0.000 0.502 116 D N 2.265 122.700 120.400 0.058 0.000 3.126 116 D HA -0.218 4.422 4.640 0.000 0.000 0.197 116 D C 0.082 176.434 176.300 0.087 0.000 1.254 116 D CA 0.935 54.986 54.000 0.085 0.000 0.785 116 D CB -0.499 40.341 40.800 0.066 0.000 0.861 116 D HN 0.470 nan 8.370 nan 0.000 0.392 117 E N -2.931 117.332 120.200 0.105 0.000 3.763 117 E HA -0.268 4.082 4.350 0.000 0.000 0.319 117 E C 0.456 177.103 176.600 0.079 0.000 0.804 117 E CA 0.783 57.243 56.400 0.100 0.000 1.196 117 E CB -1.416 28.341 29.700 0.095 0.000 1.607 117 E HN 0.557 nan 8.360 nan 0.000 0.431 118 A N 1.830 124.690 122.820 0.066 0.000 2.558 118 A HA 0.049 4.369 4.320 0.000 0.000 0.235 118 A C 0.508 178.146 177.584 0.090 0.000 1.677 118 A CA 1.321 53.397 52.037 0.066 0.000 1.531 118 A CB -0.526 18.506 19.000 0.053 0.000 0.841 118 A HN 0.342 nan 8.150 nan 0.000 0.631 119 E N -1.651 118.614 120.200 0.109 0.000 7.054 119 E HA -0.164 4.186 4.350 0.000 0.000 0.352 119 E C 0.840 177.568 176.600 0.214 0.000 0.918 119 E CA 0.904 57.412 56.400 0.181 0.000 1.185 119 E CB -1.024 28.794 29.700 0.197 0.000 0.924 119 E HN 1.859 nan 8.360 nan 0.000 0.289 120 G N 2.520 111.338 108.800 0.030 0.000 2.238 120 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 120 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 120 G C 0.929 175.615 174.900 -0.356 0.000 0.996 120 G CA 0.757 45.495 45.100 -0.604 0.000 0.632 120 G HN 0.616 nan 8.290 nan 0.000 0.503 121 T N 1.787 116.266 114.554 -0.125 0.000 2.624 121 T HA -0.193 4.157 4.350 0.000 0.000 0.268 121 T C 2.619 177.249 174.700 -0.115 0.000 1.041 121 T CA 2.999 65.049 62.100 -0.083 0.000 1.159 121 T CB -0.683 68.197 68.868 0.020 0.000 0.863 121 T HN 0.666 nan 8.240 nan 0.000 0.434 122 T N 1.458 115.991 114.554 -0.035 0.000 2.788 122 T HA -0.094 4.256 4.350 0.000 0.000 0.268 122 T C 1.866 176.556 174.700 -0.018 0.000 1.044 122 T CA 1.231 63.322 62.100 -0.015 0.000 1.139 122 T CB -0.317 68.617 68.868 0.110 0.000 0.867 122 T HN 0.366 nan 8.240 nan 0.000 0.454 123 E N 0.920 121.094 120.200 -0.043 0.000 2.077 123 E HA 0.031 4.381 4.350 0.000 0.000 0.193 123 E C 2.083 178.811 176.600 0.213 0.000 0.989 123 E CA 0.554 56.990 56.400 0.060 0.000 0.800 123 E CB -0.481 29.073 29.700 -0.244 0.000 0.746 123 E HN 0.372 nan 8.360 nan 0.000 0.452 124 L N -0.096 121.162 121.223 0.058 0.000 2.005 124 L HA -0.159 4.181 4.340 0.000 0.000 0.207 124 L C 2.278 179.123 176.870 -0.041 0.000 1.072 124 L CA 0.793 55.656 54.840 0.037 0.000 0.744 124 L CB -0.356 41.673 42.059 -0.050 0.000 0.895 124 L HN 0.252 nan 8.230 nan 0.000 0.433 125 L N 0.117 121.266 121.223 -0.123 0.000 1.991 125 L HA -0.309 4.032 4.340 0.000 0.000 0.221 125 L C 2.435 179.293 176.870 -0.019 0.000 1.079 125 L CA 2.148 56.883 54.840 -0.174 0.000 0.778 125 L CB -0.777 41.042 42.059 -0.400 0.000 0.893 125 L HN 0.235 nan 8.230 nan 0.000 0.437 126 L N -0.897 120.365 121.223 0.064 0.000 1.978 126 L HA -0.249 4.091 4.340 0.000 0.000 0.218 126 L C 2.389 179.304 176.870 0.075 0.000 1.075 126 L CA 2.375 57.300 54.840 0.141 0.000 0.767 126 L CB -1.154 41.052 42.059 0.245 0.000 0.890 126 L HN 0.422 nan 8.230 nan 0.000 0.434 127 L N 0.055 121.296 121.223 0.031 0.000 2.051 127 L HA -0.213 4.127 4.340 0.000 0.000 0.214 127 L C 2.511 179.314 176.870 -0.113 0.000 1.076 127 L CA 2.258 57.023 54.840 -0.124 0.000 0.758 127 L CB -1.254 40.552 42.059 -0.422 0.000 0.890 127 L HN 0.428 nan 8.230 nan 0.000 0.433 128 A N -0.551 122.220 122.820 -0.081 0.000 1.858 128 A HA -0.206 4.114 4.320 0.000 0.000 0.216 128 A C 2.138 179.704 177.584 -0.030 0.000 1.190 128 A CA 2.117 54.118 52.037 -0.061 0.000 0.617 128 A CB -0.894 18.075 19.000 -0.052 0.000 0.827 128 A HN 0.407 nan 8.150 nan 0.000 0.443 129 I N 0.511 121.085 120.570 0.005 0.000 2.248 129 I HA -0.267 3.903 4.170 0.000 0.000 0.248 129 I C 2.406 178.512 176.117 -0.018 0.000 1.107 129 I CA 1.725 63.042 61.300 0.027 0.000 1.373 129 I CB -0.590 37.454 38.000 0.074 0.000 1.055 129 I HN 0.441 nan 8.210 nan 0.000 0.418 130 E N -0.236 119.926 120.200 -0.063 0.000 2.015 130 E HA -0.157 4.193 4.350 0.000 0.000 0.191 130 E C 2.426 178.967 176.600 -0.098 0.000 0.991 130 E CA 1.355 57.667 56.400 -0.146 0.000 0.802 130 E CB -0.413 29.158 29.700 -0.216 0.000 0.759 130 E HN 0.238 nan 8.360 nan 0.000 0.447 131 V N 1.663 121.525 119.914 -0.086 0.000 2.324 131 V HA -0.335 3.785 4.120 0.000 0.000 0.250 131 V C 2.328 178.396 176.094 -0.043 0.000 1.060 131 V CA 2.010 64.270 62.300 -0.068 0.000 1.042 131 V CB -0.705 31.073 31.823 -0.076 0.000 0.650 131 V HN 0.342 nan 8.190 nan 0.000 0.450 132 A N -0.402 122.398 122.820 -0.033 0.000 1.851 132 A HA -0.219 4.101 4.320 0.000 0.000 0.216 132 A C 2.152 179.729 177.584 -0.011 0.000 1.195 132 A CA 2.161 54.189 52.037 -0.014 0.000 0.622 132 A CB -0.672 18.329 19.000 0.001 0.000 0.831 132 A HN 0.511 nan 8.150 nan 0.000 0.444 133 L N -0.632 120.583 121.223 -0.013 0.000 2.127 133 L HA -0.175 4.165 4.340 0.000 0.000 0.211 133 L C 2.532 179.398 176.870 -0.007 0.000 1.089 133 L CA 0.765 55.601 54.840 -0.006 0.000 0.757 133 L CB -0.492 41.569 42.059 0.003 0.000 0.899 133 L HN 0.393 nan 8.230 nan 0.000 0.434 134 L N -0.094 121.117 121.223 -0.019 0.000 2.083 134 L HA -0.218 4.122 4.340 0.000 0.000 0.209 134 L C 2.004 178.873 176.870 -0.002 0.000 1.083 134 L CA 1.276 56.109 54.840 -0.012 0.000 0.752 134 L CB -0.334 41.710 42.059 -0.026 0.000 0.899 134 L HN 0.372 nan 8.230 nan 0.000 0.433 135 N N -0.185 118.511 118.700 -0.007 0.000 2.336 135 N HA -0.086 4.654 4.740 0.000 0.000 0.189 135 N C 0.366 175.876 175.510 -0.000 0.000 1.113 135 N CA 0.215 53.263 53.050 -0.003 0.000 0.858 135 N CB 0.184 38.667 38.487 -0.007 0.000 0.970 135 N HN 0.175 nan 8.380 nan 0.000 0.471 136 N N -0.598 118.101 118.700 -0.001 0.000 2.967 136 N HA -0.200 4.540 4.740 0.000 0.000 0.241 136 N C -1.009 174.498 175.510 -0.005 0.000 0.983 136 N CA 0.517 53.564 53.050 -0.005 0.000 0.918 136 N CB -1.892 36.591 38.487 -0.007 0.000 1.109 136 N HN 0.448 nan 8.380 nan 0.000 0.567 137 N N 1.054 119.754 118.700 -0.001 0.000 3.243 137 N HA 0.152 4.892 4.740 0.000 0.000 0.310 137 N C 1.650 177.167 175.510 0.011 0.000 1.313 137 N CA -0.189 52.864 53.050 0.004 0.000 1.204 137 N CB 0.348 38.839 38.487 0.006 0.000 1.483 137 N HN 0.089 nan 8.380 nan 0.000 0.553 138 V N -0.776 119.143 119.914 0.007 0.000 2.317 138 V HA -0.355 3.766 4.120 0.000 0.000 0.251 138 V C 2.259 178.369 176.094 0.027 0.000 1.065 138 V CA 2.118 64.426 62.300 0.013 0.000 1.049 138 V CB -1.034 30.791 31.823 0.003 0.000 0.651 138 V HN 0.569 nan 8.190 nan 0.000 0.450 139 S N 0.636 116.350 115.700 0.023 0.000 2.359 139 S HA -0.293 4.177 4.470 0.000 0.000 0.223 139 S C 1.934 176.559 174.600 0.041 0.000 1.039 139 S CA 2.198 60.416 58.200 0.030 0.000 1.042 139 S CB -1.258 61.954 63.200 0.021 0.000 0.915 139 S HN 0.633 nan 8.310 nan 0.000 0.439 140 T N 2.867 117.442 114.554 0.035 0.000 2.701 140 T HA 0.090 4.440 4.350 0.000 0.000 0.263 140 T C 2.314 177.049 174.700 0.059 0.000 1.040 140 T CA 1.313 63.437 62.100 0.040 0.000 1.147 140 T CB -0.973 67.911 68.868 0.026 0.000 0.865 140 T HN 0.586 nan 8.240 nan 0.000 0.426 141 A N 1.756 124.608 122.820 0.053 0.000 1.903 141 A HA -0.209 4.111 4.320 0.000 0.000 0.219 141 A C 2.589 180.248 177.584 0.125 0.000 1.191 141 A CA 2.460 54.539 52.037 0.070 0.000 0.638 141 A CB -1.159 17.867 19.000 0.044 0.000 0.823 141 A HN 0.471 nan 8.150 nan 0.000 0.451 142 S N -0.578 115.191 115.700 0.115 0.000 2.349 142 S HA -0.157 4.313 4.470 0.000 0.000 0.216 142 S C 2.076 176.796 174.600 0.199 0.000 1.033 142 S CA 1.828 60.133 58.200 0.175 0.000 1.021 142 S CB -1.016 62.257 63.200 0.122 0.000 0.968 142 S HN 0.705 nan 8.310 nan 0.000 0.426 143 T N 3.267 117.895 114.554 0.124 0.000 2.624 143 T HA -0.181 4.169 4.350 0.000 0.000 0.266 143 T C 1.722 176.486 174.700 0.106 0.000 1.050 143 T CA 1.631 63.789 62.100 0.096 0.000 1.163 143 T CB -0.615 68.292 68.868 0.065 0.000 0.861 143 T HN 0.164 nan 8.240 nan 0.000 0.443 144 I N 0.268 120.906 120.570 0.114 0.000 2.163 144 I HA -0.113 4.057 4.170 0.000 0.000 0.243 144 I C 2.124 178.335 176.117 0.156 0.000 1.085 144 I CA 1.381 62.746 61.300 0.107 0.000 1.347 144 I CB -1.252 36.798 38.000 0.084 0.000 1.044 144 I HN 0.203 nan 8.210 nan 0.000 0.408 145 F N 2.341 122.332 119.950 0.068 0.000 2.031 145 F HA -0.236 4.291 4.527 0.000 0.000 0.295 145 F C 2.402 178.277 175.800 0.125 0.000 1.133 145 F CA 1.833 59.894 58.000 0.102 0.000 1.188 145 F CB -0.550 38.500 39.000 0.084 0.000 0.974 145 F HN 0.111 nan 8.300 nan 0.000 0.473 146 D N 0.530 120.977 120.400 0.080 0.000 2.177 146 D HA -0.292 4.349 4.640 0.000 0.000 0.189 146 D C 1.869 178.109 176.300 -0.100 0.000 1.002 146 D CA 1.885 55.861 54.000 -0.041 0.000 0.845 146 D CB -0.982 39.865 40.800 0.078 0.000 0.960 146 D HN 0.347 nan 8.370 nan 0.000 0.447 147 N N -0.322 118.372 118.700 -0.010 0.000 2.417 147 N HA -0.186 4.554 4.740 0.000 0.000 0.187 147 N C 1.607 177.124 175.510 0.012 0.000 1.027 147 N CA 0.507 53.559 53.050 0.002 0.000 0.891 147 N CB -0.148 38.361 38.487 0.036 0.000 0.956 147 N HN 0.393 nan 8.380 nan 0.000 0.442 148 Y N 0.892 121.100 120.300 -0.153 0.000 2.436 148 Y HA 0.072 4.622 4.550 0.000 0.000 0.288 148 Y C 2.165 177.944 175.900 -0.201 0.000 1.112 148 Y CA 0.795 58.808 58.100 -0.145 0.000 1.220 148 Y CB -0.179 38.207 38.460 -0.124 0.000 1.073 148 Y HN -0.125 nan 8.280 nan 0.000 0.552 149 T N 0.996 115.351 114.554 -0.331 0.000 2.559 149 T HA -0.173 4.177 4.350 0.000 0.000 0.251 149 T C 1.496 176.033 174.700 -0.271 0.000 1.122 149 T CA 1.462 63.326 62.100 -0.394 0.000 1.231 149 T CB -0.556 68.002 68.868 -0.516 0.000 0.881 149 T HN 0.331 nan 8.240 nan 0.000 0.397 150 N N 1.661 120.247 118.700 -0.190 0.000 2.484 150 N HA -0.122 4.618 4.740 0.000 0.000 0.193 150 N C 1.638 177.071 175.510 -0.129 0.000 1.033 150 N CA 0.943 53.919 53.050 -0.123 0.000 0.906 150 N CB -0.328 38.112 38.487 -0.078 0.000 0.947 150 N HN 0.438 nan 8.380 nan 0.000 0.448 151 A N 1.688 124.403 122.820 -0.175 0.000 1.833 151 A HA 0.020 4.340 4.320 0.000 0.000 0.215 151 A C 1.102 178.568 177.584 -0.198 0.000 1.275 151 A CA 0.479 52.414 52.037 -0.170 0.000 0.602 151 A CB -0.324 18.561 19.000 -0.192 0.000 0.929 151 A HN 0.117 nan 8.150 nan 0.000 0.462 152 I N 1.881 122.263 120.570 -0.314 0.000 2.532 152 I HA 0.026 4.196 4.170 0.000 0.000 0.302 152 I C -0.245 175.755 176.117 -0.195 0.000 1.176 152 I CA 0.476 61.616 61.300 -0.266 0.000 1.975 152 I CB -1.563 36.211 38.000 -0.378 0.000 1.536 152 I HN 0.446 nan 8.210 nan 0.000 0.919 153 E N 1.346 121.465 120.200 -0.135 0.000 2.335 153 E HA 0.050 4.400 4.350 0.000 0.000 0.191 153 E C -0.012 176.547 176.600 -0.068 0.000 1.077 153 E CA -0.025 56.318 56.400 -0.095 0.000 1.010 153 E CB -0.136 29.518 29.700 -0.076 0.000 1.141 153 E HN 0.363 nan 8.360 nan 0.000 0.452 154 D N 1.211 121.568 120.400 -0.072 0.000 2.881 154 D HA -0.007 4.633 4.640 0.000 0.000 0.240 154 D C -0.275 176.001 176.300 -0.040 0.000 1.249 154 D CA -0.064 53.907 54.000 -0.050 0.000 0.839 154 D CB -0.032 40.740 40.800 -0.048 0.000 1.042 154 D HN -0.022 nan 8.370 nan 0.000 0.475 155 T N 0.010 114.541 114.554 -0.038 0.000 3.479 155 T HA -0.164 4.186 4.350 0.000 0.000 0.396 155 T C 1.396 176.084 174.700 -0.020 0.000 0.768 155 T CA 0.070 62.155 62.100 -0.026 0.000 1.954 155 T CB -1.195 67.661 68.868 -0.021 0.000 1.731 155 T HN 0.197 nan 8.240 nan 0.000 0.661 156 V N 0.584 120.483 119.914 -0.025 0.000 3.461 156 V HA -0.060 4.060 4.120 0.000 0.000 0.267 156 V C 1.977 178.082 176.094 0.018 0.000 1.186 156 V CA 1.352 63.647 62.300 -0.009 0.000 1.154 156 V CB -0.116 31.693 31.823 -0.023 0.000 0.802 156 V HN 0.912 nan 8.190 nan 0.000 0.474 157 S N 0.936 116.647 115.700 0.017 0.000 3.077 157 S HA -0.033 4.437 4.470 0.000 0.000 0.244 157 S C 1.863 176.496 174.600 0.056 0.000 1.013 157 S CA 0.483 58.712 58.200 0.048 0.000 1.121 157 S CB -0.725 62.502 63.200 0.044 0.000 0.847 157 S HN 0.574 nan 8.310 nan 0.000 0.514 158 G N 2.169 110.997 108.800 0.046 0.000 2.568 158 G HA2 -0.136 3.824 3.960 0.000 0.000 0.220 158 G HA3 -0.136 3.824 3.960 0.000 0.000 0.220 158 G C 0.872 175.816 174.900 0.074 0.000 1.104 158 G CA 1.129 46.248 45.100 0.032 0.000 0.738 158 G HN 0.839 nan 8.290 nan 0.000 0.574 159 D N -2.892 117.610 120.400 0.170 0.000 1.779 159 D HA -0.143 4.497 4.640 0.000 0.000 0.814 159 D C 1.157 177.636 176.300 0.298 0.000 0.417 159 D CA 0.093 54.334 54.000 0.401 0.000 1.336 159 D CB -1.331 39.771 40.800 0.504 0.000 1.059 159 D HN 0.148 nan 8.370 nan 0.000 0.370 160 N N 1.653 120.460 118.700 0.178 0.000 2.430 160 N HA -0.114 4.626 4.740 0.000 0.000 0.186 160 N C 0.933 176.508 175.510 0.108 0.000 1.032 160 N CA 0.887 54.004 53.050 0.112 0.000 0.893 160 N CB 0.076 38.635 38.487 0.120 0.000 0.957 160 N HN 0.633 nan 8.380 nan 0.000 0.442 164 L N 1.390 122.662 121.223 0.082 0.000 2.017 164 L HA -0.117 4.224 4.340 0.000 0.000 0.208 164 L C 1.766 178.728 176.870 0.154 0.000 1.073 164 L CA 2.474 57.432 54.840 0.198 0.000 0.745 164 L CB -0.682 41.509 42.059 0.220 0.000 0.894 164 L HN 0.313 nan 8.230 nan 0.000 0.432 165 N N -1.255 117.479 118.700 0.056 0.000 2.223 165 N HA -0.200 4.540 4.740 0.000 0.000 0.185 165 N C 1.634 177.007 175.510 -0.229 0.000 1.016 165 N CA 1.037 54.020 53.050 -0.111 0.000 0.863 165 N CB -0.228 38.190 38.487 -0.116 0.000 0.983 165 N HN 0.189 nan 8.380 nan 0.000 0.429 166 L N 1.261 122.455 121.223 -0.048 0.000 1.989 166 L HA -0.111 4.229 4.340 0.000 0.000 0.211 166 L C 2.141 179.020 176.870 0.016 0.000 1.071 166 L CA 1.579 56.414 54.840 -0.010 0.000 0.749 166 L CB -1.042 41.124 42.059 0.178 0.000 0.890 166 L HN 0.162 nan 8.230 nan 0.000 0.431 167 A N -0.658 122.236 122.820 0.124 0.000 1.849 167 A HA -0.332 3.988 4.320 0.000 0.000 0.217 167 A C 2.298 179.809 177.584 -0.123 0.000 1.202 167 A CA 2.081 54.200 52.037 0.137 0.000 0.629 167 A CB -1.077 18.006 19.000 0.138 0.000 0.834 167 A HN 0.633 nan 8.150 nan 0.000 0.447 168 E N -0.263 119.701 120.200 -0.393 0.000 2.108 168 E HA -0.275 4.075 4.350 0.000 0.000 0.203 168 E C 2.167 178.598 176.600 -0.282 0.000 1.022 168 E CA 1.813 57.859 56.400 -0.590 0.000 0.823 168 E CB -0.292 29.171 29.700 -0.395 0.000 0.744 168 E HN 0.556 nan 8.360 nan 0.000 0.456 169 S N -0.701 114.836 115.700 -0.271 0.000 2.377 169 S HA -0.247 4.223 4.470 0.000 0.000 0.224 169 S C 1.861 176.493 174.600 0.053 0.000 1.042 169 S CA 1.842 59.930 58.200 -0.188 0.000 1.086 169 S CB -0.761 62.239 63.200 -0.333 0.000 0.995 169 S HN 0.555 nan 8.310 nan 0.000 0.428 170 Y N 1.296 121.655 120.300 0.098 0.000 2.193 170 Y HA -0.153 4.397 4.550 0.000 0.000 0.285 170 Y C 2.315 178.297 175.900 0.136 0.000 1.166 170 Y CA 1.519 59.723 58.100 0.174 0.000 1.181 170 Y CB -0.318 38.223 38.460 0.135 0.000 0.976 170 Y HN 0.308 nan 8.280 nan 0.000 0.520 171 I N 0.011 120.677 120.570 0.160 0.000 2.133 171 I HA -0.307 3.863 4.170 0.000 0.000 0.238 171 I C 2.287 178.446 176.117 0.070 0.000 1.074 171 I CA 1.460 62.786 61.300 0.045 0.000 1.342 171 I CB -0.466 37.458 38.000 -0.127 0.000 1.053 171 I HN 0.131 nan 8.210 nan 0.000 0.404 172 K N 0.187 120.620 120.400 0.056 0.000 2.160 172 K HA -0.246 4.074 4.320 0.000 0.000 0.206 172 K C 2.098 178.805 176.600 0.178 0.000 1.047 172 K CA 1.630 57.972 56.287 0.090 0.000 0.930 172 K CB -0.285 32.262 32.500 0.079 0.000 0.720 172 K HN 0.174 nan 8.250 nan 0.000 0.450 173 F N 1.249 121.234 119.950 0.058 0.000 2.146 173 F HA -0.117 4.410 4.527 0.000 0.000 0.298 173 F C 2.061 177.889 175.800 0.047 0.000 1.096 173 F CA 1.152 59.187 58.000 0.057 0.000 1.275 173 F CB -0.525 38.530 39.000 0.092 0.000 1.008 173 F HN -0.048 nan 8.300 nan 0.000 0.480 174 A N -0.578 122.204 122.820 -0.063 0.000 1.872 174 A HA -0.103 4.217 4.320 0.000 0.000 0.214 174 A C 2.186 179.694 177.584 -0.127 0.000 1.187 174 A CA 1.995 53.916 52.037 -0.194 0.000 0.614 174 A CB -1.405 17.557 19.000 -0.063 0.000 0.826 174 A HN 0.381 nan 8.150 nan 0.000 0.442 175 T N -0.117 114.414 114.554 -0.039 0.000 2.803 175 T HA -0.144 4.206 4.350 0.000 0.000 0.269 175 T C 1.155 175.841 174.700 -0.024 0.000 1.052 175 T CA 1.342 63.431 62.100 -0.019 0.000 1.136 175 T CB -0.332 68.544 68.868 0.014 0.000 0.864 175 T HN 0.605 nan 8.240 nan 0.000 0.467 176 N N 0.613 119.301 118.700 -0.020 0.000 2.948 176 N HA -0.150 4.590 4.740 0.000 0.000 0.239 176 N C -0.140 175.392 175.510 0.037 0.000 0.954 176 N CA 0.899 53.947 53.050 -0.004 0.000 0.941 176 N CB -0.912 37.553 38.487 -0.037 0.000 1.101 176 N HN 0.707 nan 8.380 nan 0.000 0.579 177 K N 1.523 121.952 120.400 0.047 0.000 2.297 177 K HA 0.283 4.603 4.320 0.000 0.000 0.286 177 K C 0.104 176.756 176.600 0.086 0.000 1.053 177 K CA -0.014 56.308 56.287 0.059 0.000 0.940 177 K CB 0.713 33.243 32.500 0.050 0.000 1.019 177 K HN 0.129 nan 8.250 nan 0.000 0.475 178 E N 0.934 121.191 120.200 0.094 0.000 2.637 178 E HA -0.269 4.081 4.350 0.000 0.000 0.265 178 E C 0.546 177.239 176.600 0.156 0.000 1.073 178 E CA 0.920 57.396 56.400 0.127 0.000 0.778 178 E CB -1.476 28.302 29.700 0.130 0.000 1.362 178 E HN 0.977 nan 8.360 nan 0.000 0.413 179 T N -1.312 113.319 114.554 0.128 0.000 2.708 179 T HA -0.102 4.248 4.350 0.000 0.000 0.266 179 T C 1.801 176.577 174.700 0.127 0.000 1.037 179 T CA 1.921 64.093 62.100 0.119 0.000 1.146 179 T CB 0.041 68.958 68.868 0.081 0.000 0.865 179 T HN 0.422 nan 8.240 nan 0.000 0.435 180 A N 0.634 123.539 122.820 0.142 0.000 1.872 180 A HA 0.148 4.468 4.320 0.000 0.000 0.214 180 A C 2.258 180.025 177.584 0.305 0.000 1.187 180 A CA 1.779 53.937 52.037 0.201 0.000 0.614 180 A CB -1.066 18.030 19.000 0.159 0.000 0.826 180 A HN 0.589 nan 8.150 nan 0.000 0.442 181 T N -0.918 113.803 114.554 0.278 0.000 5.766 181 T HA 0.021 4.371 4.350 0.000 0.000 0.333 181 T C 1.903 176.901 174.700 0.495 0.000 0.879 181 T CA 0.777 63.098 62.100 0.368 0.000 1.262 181 T CB -0.592 68.416 68.868 0.233 0.000 1.367 181 T HN 0.394 nan 8.240 nan 0.000 0.321 182 S N 1.031 116.952 115.700 0.370 0.000 2.400 182 S HA -0.254 4.216 4.470 0.000 0.000 0.234 182 S C 1.967 176.786 174.600 0.365 0.000 1.049 182 S CA 2.067 60.473 58.200 0.342 0.000 1.039 182 S CB -0.794 62.510 63.200 0.173 0.000 0.856 182 S HN 0.529 nan 8.310 nan 0.000 0.465 183 N N -0.156 118.730 118.700 0.310 0.000 2.396 183 N HA 0.043 4.783 4.740 0.000 0.000 0.180 183 N C 1.357 177.134 175.510 0.445 0.000 1.028 183 N CA 1.131 54.374 53.050 0.322 0.000 0.893 183 N CB -0.408 38.227 38.487 0.246 0.000 0.967 183 N HN 0.690 nan 8.380 nan 0.000 0.440 184 F N -0.746 119.292 119.950 0.148 0.000 2.219 184 F HA -0.131 4.396 4.527 0.000 0.000 0.294 184 F C 1.264 177.019 175.800 -0.074 0.000 1.086 184 F CA 0.469 58.452 58.000 -0.027 0.000 1.330 184 F CB -0.091 38.779 39.000 -0.215 0.000 1.047 184 F HN 0.023 nan 8.300 nan 0.000 0.495 185 Y N -0.487 119.917 120.300 0.173 0.000 2.256 185 Y HA -0.312 4.238 4.550 0.000 0.000 0.288 185 Y C 2.240 178.206 175.900 0.110 0.000 1.155 185 Y CA 2.005 60.113 58.100 0.013 0.000 1.203 185 Y CB -1.101 37.358 38.460 -0.002 0.000 0.980 185 Y HN 0.241 nan 8.280 nan 0.000 0.530 186 Y N -0.493 119.923 120.300 0.194 0.000 2.049 186 Y HA -0.376 4.174 4.550 0.000 0.000 0.277 186 Y C 2.095 177.958 175.900 -0.063 0.000 1.143 186 Y CA 1.568 59.688 58.100 0.034 0.000 1.115 186 Y CB -1.216 37.214 38.460 -0.050 0.000 0.975 186 Y HN 0.125 nan 8.280 nan 0.000 0.487 187 Y N 0.639 120.904 120.300 -0.059 0.000 2.145 187 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 187 Y C 2.716 178.562 175.900 -0.090 0.000 1.145 187 Y CA 1.832 59.821 58.100 -0.186 0.000 1.148 187 Y CB -0.635 37.788 38.460 -0.062 0.000 0.981 187 Y HN 0.199 nan 8.280 nan 0.000 0.507 188 E N 0.572 120.885 120.200 0.187 0.000 2.045 188 E HA -0.373 3.977 4.350 0.000 0.000 0.212 188 E C 2.158 178.772 176.600 0.024 0.000 1.039 188 E CA 2.097 58.556 56.400 0.099 0.000 0.860 188 E CB -0.281 29.355 29.700 -0.106 0.000 0.776 188 E HN 0.594 nan 8.360 nan 0.000 0.467 189 E N 0.441 120.638 120.200 -0.005 0.000 2.035 189 E HA -0.232 4.118 4.350 0.000 0.000 0.204 189 E C 2.470 179.063 176.600 -0.012 0.000 1.025 189 E CA 1.810 58.207 56.400 -0.005 0.000 0.835 189 E CB -0.368 29.338 29.700 0.010 0.000 0.764 189 E HN 0.236 nan 8.360 nan 0.000 0.457 190 L N 0.968 122.120 121.223 -0.118 0.000 2.085 190 L HA -0.312 4.028 4.340 0.000 0.000 0.218 190 L C 2.904 179.834 176.870 0.101 0.000 1.080 190 L CA 1.895 56.701 54.840 -0.056 0.000 0.776 190 L CB -1.048 40.776 42.059 -0.391 0.000 0.891 190 L HN 0.380 nan 8.230 nan 0.000 0.437 191 S N -0.600 115.127 115.700 0.045 0.000 2.355 191 S HA -0.227 4.243 4.470 0.000 0.000 0.222 191 S C 1.833 176.479 174.600 0.076 0.000 1.031 191 S CA 0.985 59.230 58.200 0.076 0.000 0.993 191 S CB -0.483 62.756 63.200 0.065 0.000 0.859 191 S HN 0.500 nan 8.310 nan 0.000 0.453 192 Q N 0.704 120.530 119.800 0.043 0.000 2.124 192 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 192 Q C 2.176 178.150 176.000 -0.043 0.000 0.977 192 Q CA 1.816 57.623 55.803 0.008 0.000 0.850 192 Q CB -0.715 28.023 28.738 -0.000 0.000 0.901 192 Q HN 0.673 nan 8.270 nan 0.000 0.429 193 T N -0.129 114.392 114.554 -0.054 0.000 2.985 193 T HA 0.010 4.360 4.350 0.000 0.000 0.266 193 T C -0.057 174.238 174.700 -0.675 0.000 1.076 193 T CA 0.693 62.593 62.100 -0.333 0.000 1.135 193 T CB 0.097 68.765 68.868 -0.334 0.000 0.890 193 T HN 0.074 nan 8.240 nan 0.000 0.480 194 F N 1.958 121.904 119.950 -0.005 0.000 3.094 194 F HA 0.314 4.842 4.527 0.000 0.000 0.385 194 F C -2.756 173.062 175.800 0.030 0.000 1.231 194 F CA -3.075 54.928 58.000 0.005 0.000 1.207 194 F CB 1.147 40.132 39.000 -0.025 0.000 1.703 194 F HN -0.206 nan 8.300 nan 0.000 0.610 195 P HA 0.183 nan 4.420 nan 0.000 0.268 195 P C -0.422 177.070 177.300 0.320 0.000 1.282 195 P CA 0.390 63.643 63.100 0.256 0.000 0.880 195 P CB 0.982 32.849 31.700 0.279 0.000 0.971 196 T N 0.259 114.936 114.554 0.205 0.000 2.754 196 T HA 0.272 4.622 4.350 0.000 0.000 0.296 196 T C 0.318 174.988 174.700 -0.051 0.000 1.205 196 T CA -0.530 61.676 62.100 0.177 0.000 1.009 196 T CB 0.460 69.372 68.868 0.073 0.000 1.368 196 T HN 0.175 nan 8.240 nan 0.000 0.509 197 W N 0.779 121.929 121.300 -0.250 0.000 2.379 197 W HA 0.182 4.842 4.660 0.000 0.000 0.307 197 W C 2.661 178.863 176.519 -0.529 0.000 1.200 197 W CA 0.898 57.978 57.345 -0.441 0.000 1.297 197 W CB -0.277 28.875 29.460 -0.512 0.000 1.140 197 W HN 0.748 nan 8.180 nan 0.000 0.507 198 K N 0.008 120.161 120.400 -0.412 0.000 2.077 198 K HA -0.276 4.044 4.320 0.000 0.000 0.213 198 K C 1.855 178.388 176.600 -0.110 0.000 1.051 198 K CA 2.825 58.917 56.287 -0.325 0.000 0.929 198 K CB -0.460 31.949 32.500 -0.153 0.000 0.715 198 K HN 0.287 nan 8.250 nan 0.000 0.451 199 T N -1.712 112.796 114.554 -0.077 0.000 2.894 199 T HA -0.087 4.263 4.350 0.000 0.000 0.258 199 T C 1.944 176.629 174.700 -0.024 0.000 1.043 199 T CA 0.827 62.924 62.100 -0.005 0.000 1.141 199 T CB -0.251 68.626 68.868 0.015 0.000 0.873 199 T HN 0.169 nan 8.240 nan 0.000 0.449 200 Q N 0.411 120.138 119.800 -0.122 0.000 2.079 200 Q HA 0.076 4.416 4.340 0.000 0.000 0.200 200 Q C 2.082 177.985 176.000 -0.162 0.000 0.974 200 Q CA 0.882 56.575 55.803 -0.185 0.000 0.840 200 Q CB -0.667 27.809 28.738 -0.437 0.000 0.898 200 Q HN 0.316 nan 8.270 nan 0.000 0.430 201 L N -0.373 120.761 121.223 -0.149 0.000 2.083 201 L HA -0.034 4.306 4.340 0.000 0.000 0.209 201 L C 2.027 178.816 176.870 -0.136 0.000 1.083 201 L CA 2.105 56.901 54.840 -0.073 0.000 0.752 201 L CB -1.478 40.594 42.059 0.022 0.000 0.899 201 L HN 0.377 nan 8.230 nan 0.000 0.433 202 G N -0.652 108.056 108.800 -0.153 0.000 2.480 202 G HA2 -0.303 3.657 3.960 0.000 0.000 0.216 202 G HA3 -0.303 3.657 3.960 0.000 0.000 0.216 202 G C 1.623 176.205 174.900 -0.530 0.000 1.200 202 G CA 0.907 45.775 45.100 -0.388 0.000 0.782 202 G HN 0.346 nan 8.290 nan 0.000 0.554 203 L N 0.482 121.553 121.223 -0.253 0.000 2.021 203 L HA -0.108 4.232 4.340 0.000 0.000 0.215 203 L C 2.605 179.321 176.870 -0.257 0.000 1.074 203 L CA 2.003 56.713 54.840 -0.216 0.000 0.760 203 L CB -0.917 41.124 42.059 -0.030 0.000 0.889 203 L HN 0.231 nan 8.230 nan 0.000 0.433 204 L N 0.138 121.271 121.223 -0.150 0.000 2.021 204 L HA -0.288 4.052 4.340 0.000 0.000 0.215 204 L C 2.332 179.115 176.870 -0.144 0.000 1.074 204 L CA 2.037 56.820 54.840 -0.095 0.000 0.760 204 L CB -1.317 40.685 42.059 -0.095 0.000 0.889 204 L HN 0.440 nan 8.230 nan 0.000 0.433 205 N N -0.351 118.207 118.700 -0.236 0.000 2.058 205 N HA -0.163 4.577 4.740 0.000 0.000 0.191 205 N C 1.846 177.203 175.510 -0.255 0.000 1.037 205 N CA 1.576 54.487 53.050 -0.231 0.000 0.848 205 N CB -0.414 37.833 38.487 -0.400 0.000 1.021 205 N HN 0.264 nan 8.380 nan 0.000 0.422 206 L N 1.374 122.326 121.223 -0.451 0.000 2.089 206 L HA -0.206 4.134 4.340 0.000 0.000 0.213 206 L C 2.183 178.750 176.870 -0.506 0.000 1.079 206 L CA 1.661 56.203 54.840 -0.497 0.000 0.758 206 L CB -1.620 40.026 42.059 -0.689 0.000 0.891 206 L HN 0.342 nan 8.230 nan 0.000 0.433 207 H N -0.614 118.246 119.070 -0.349 0.000 2.307 207 H HA -0.027 4.529 4.556 0.000 0.000 0.303 207 H C 2.433 177.659 175.328 -0.170 0.000 1.073 207 H CA 1.051 56.928 56.048 -0.286 0.000 1.338 207 H CB -0.216 29.415 29.762 -0.219 0.000 1.389 207 H HN 0.222 nan 8.280 nan 0.000 0.503 208 L N 0.765 121.985 121.223 -0.005 0.000 2.081 208 L HA -0.255 4.085 4.340 0.000 0.000 0.212 208 L C 2.802 179.672 176.870 -0.000 0.000 1.080 208 L CA 1.145 55.983 54.840 -0.005 0.000 0.754 208 L CB -0.389 41.668 42.059 -0.003 0.000 0.893 208 L HN 0.248 nan 8.230 nan 0.000 0.433 209 Q N -0.098 119.697 119.800 -0.008 0.000 2.029 209 Q HA -0.318 4.022 4.340 0.000 0.000 0.209 209 Q C 2.051 178.043 176.000 -0.013 0.000 0.999 209 Q CA 1.872 57.683 55.803 0.013 0.000 0.857 209 Q CB -0.324 28.417 28.738 0.006 0.000 0.926 209 Q HN 0.554 nan 8.270 nan 0.000 0.415 210 Q N 0.012 119.781 119.800 -0.051 0.000 2.387 210 Q HA -0.025 4.315 4.340 0.000 0.000 0.211 210 Q C -0.245 175.758 176.000 0.005 0.000 0.952 210 Q CA -0.025 55.763 55.803 -0.026 0.000 0.957 210 Q CB 0.102 28.803 28.738 -0.061 0.000 1.002 210 Q HN 0.173 nan 8.270 nan 0.000 0.502 211 R N -1.263 119.239 120.500 0.003 0.000 4.024 211 R HA -0.198 4.142 4.340 0.000 0.000 0.391 211 R C -0.746 175.556 176.300 0.004 0.000 1.157 211 R CA 1.201 57.304 56.100 0.005 0.000 1.215 211 R CB -1.944 28.361 30.300 0.007 0.000 1.738 211 R HN 0.304 nan 8.270 nan 0.000 0.566 212 N N 1.356 120.064 118.700 0.014 0.000 2.892 212 N HA 0.083 4.823 4.740 0.000 0.000 0.300 212 N C 1.385 176.867 175.510 -0.047 0.000 1.211 212 N CA 0.594 53.643 53.050 -0.000 0.000 1.158 212 N CB -0.329 38.184 38.487 0.042 0.000 1.455 212 N HN 0.538 nan 8.380 nan 0.000 0.524 213 I N -1.401 119.145 120.570 -0.040 0.000 2.335 213 I HA -0.231 3.939 4.170 0.000 0.000 0.251 213 I C 1.818 177.888 176.117 -0.079 0.000 1.129 213 I CA 1.026 62.294 61.300 -0.053 0.000 1.402 213 I CB -0.220 37.758 38.000 -0.037 0.000 1.069 213 I HN 0.164 nan 8.210 nan 0.000 0.424 214 A N 1.793 124.568 122.820 -0.076 0.000 1.848 214 A HA -0.291 4.029 4.320 0.000 0.000 0.217 214 A C 2.120 179.620 177.584 -0.141 0.000 1.220 214 A CA 2.552 54.538 52.037 -0.085 0.000 0.645 214 A CB -1.073 17.887 19.000 -0.065 0.000 0.842 214 A HN 0.557 nan 8.150 nan 0.000 0.451 215 E N -0.171 119.893 120.200 -0.226 0.000 2.097 215 E HA -0.098 4.252 4.350 0.000 0.000 0.196 215 E C 2.216 178.574 176.600 -0.404 0.000 1.000 215 E CA 1.496 57.652 56.400 -0.407 0.000 0.804 215 E CB -0.525 28.682 29.700 -0.821 0.000 0.740 215 E HN 0.602 nan 8.360 nan 0.000 0.454 216 A N 0.676 123.310 122.820 -0.310 0.000 1.865 216 A HA -0.327 3.993 4.320 0.000 0.000 0.217 216 A C 2.213 179.723 177.584 -0.123 0.000 1.191 216 A CA 1.985 53.926 52.037 -0.160 0.000 0.623 216 A CB -0.750 18.199 19.000 -0.085 0.000 0.826 216 A HN 0.223 nan 8.150 nan 0.000 0.444 217 Q N -0.110 119.624 119.800 -0.109 0.000 2.062 217 Q HA -0.128 4.212 4.340 0.000 0.000 0.209 217 Q C 1.996 177.954 176.000 -0.069 0.000 0.996 217 Q CA 2.637 58.392 55.803 -0.080 0.000 0.859 217 Q CB -1.280 27.418 28.738 -0.066 0.000 0.920 217 Q HN 0.523 nan 8.270 nan 0.000 0.415 218 G N 0.742 109.492 108.800 -0.083 0.000 2.491 218 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 218 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 218 G C 1.356 176.225 174.900 -0.052 0.000 1.180 218 G CA 1.035 46.097 45.100 -0.063 0.000 0.774 218 G HN 0.419 nan 8.290 nan 0.000 0.562 219 I N 1.231 121.758 120.570 -0.073 0.000 2.399 219 I HA -0.145 4.025 4.170 0.000 0.000 0.254 219 I C 2.817 178.903 176.117 -0.051 0.000 1.146 219 I CA 0.842 62.105 61.300 -0.061 0.000 1.412 219 I CB -0.894 37.078 38.000 -0.047 0.000 1.076 219 I HN 0.088 nan 8.210 nan 0.000 0.432 220 V N 0.380 120.273 119.914 -0.034 0.000 2.379 220 V HA -0.136 3.984 4.120 0.000 0.000 0.243 220 V C 2.247 178.391 176.094 0.082 0.000 1.035 220 V CA 1.101 63.417 62.300 0.027 0.000 1.035 220 V CB -0.762 31.033 31.823 -0.047 0.000 0.673 220 V HN 0.352 nan 8.190 nan 0.000 0.457 221 E N 0.436 120.658 120.200 0.037 0.000 2.204 221 E HA -0.190 4.160 4.350 0.000 0.000 0.195 221 E C 2.175 178.809 176.600 0.056 0.000 0.990 221 E CA 1.185 57.614 56.400 0.050 0.000 0.821 221 E CB -0.141 29.573 29.700 0.024 0.000 0.750 221 E HN 0.535 nan 8.360 nan 0.000 0.477 222 L N 0.705 121.950 121.223 0.037 0.000 2.072 222 L HA -0.111 4.229 4.340 0.000 0.000 0.205 222 L C 2.228 179.143 176.870 0.075 0.000 1.079 222 L CA 0.837 55.714 54.840 0.062 0.000 0.752 222 L CB 0.011 42.091 42.059 0.035 0.000 0.906 222 L HN 0.165 nan 8.230 nan 0.000 0.436 223 L N -0.474 120.696 121.223 -0.088 0.000 2.465 223 L HA -0.160 4.180 4.340 0.000 0.000 0.224 223 L C 2.084 178.854 176.870 -0.165 0.000 1.145 223 L CA 0.542 55.151 54.840 -0.386 0.000 0.834 223 L CB 0.049 41.822 42.059 -0.477 0.000 0.944 223 L HN 0.347 nan 8.230 nan 0.000 0.451 224 L N -2.046 119.204 121.223 0.046 0.000 2.416 224 L HA 0.056 4.396 4.340 0.000 0.000 0.216 224 L C 1.480 178.416 176.870 0.110 0.000 1.098 224 L CA -0.175 54.723 54.840 0.097 0.000 0.840 224 L CB -0.013 42.125 42.059 0.131 0.000 0.981 224 L HN 0.035 nan 8.230 nan 0.000 0.462 225 S N 0.377 116.150 115.700 0.122 0.000 2.561 225 S HA -0.178 4.292 4.470 0.000 0.000 0.294 225 S C 1.309 175.993 174.600 0.139 0.000 1.294 225 S CA -0.170 58.105 58.200 0.124 0.000 1.055 225 S CB 0.293 63.575 63.200 0.137 0.000 0.819 225 S HN 0.308 nan 8.310 nan 0.000 0.503 226 D N 2.439 122.900 120.400 0.102 0.000 2.192 226 D HA -0.254 4.386 4.640 0.000 0.000 0.189 226 D C 1.492 177.852 176.300 0.099 0.000 1.007 226 D CA 2.159 56.213 54.000 0.089 0.000 0.859 226 D CB -0.304 40.535 40.800 0.066 0.000 0.936 226 D HN 0.884 nan 8.370 nan 0.000 0.447 227 Y N -0.313 119.947 120.300 -0.067 0.000 2.228 227 Y HA -0.299 4.251 4.550 0.000 0.000 0.285 227 Y C 1.660 177.423 175.900 -0.230 0.000 1.178 227 Y CA 1.836 59.819 58.100 -0.195 0.000 1.202 227 Y CB -0.444 37.808 38.460 -0.346 0.000 0.974 227 Y HN 0.158 nan 8.280 nan 0.000 0.527 228 Y N -1.897 118.410 120.300 0.012 0.000 2.539 228 Y HA -0.007 4.543 4.550 0.000 0.000 0.284 228 Y C 2.678 178.761 175.900 0.305 0.000 1.134 228 Y CA 0.514 58.624 58.100 0.018 0.000 1.251 228 Y CB -0.301 38.004 38.460 -0.259 0.000 1.260 228 Y HN 0.093 nan 8.280 nan 0.000 0.528 229 S N -0.991 114.934 115.700 0.375 0.000 2.522 229 S HA -0.016 4.454 4.470 0.000 0.000 0.227 229 S C 1.192 175.875 174.600 0.137 0.000 0.986 229 S CA 0.963 59.337 58.200 0.289 0.000 0.929 229 S CB -0.454 62.853 63.200 0.177 0.000 0.769 229 S HN 0.149 nan 8.310 nan 0.000 0.529 230 V N 0.471 120.445 119.914 0.101 0.000 3.278 230 V HA 0.175 4.295 4.120 0.000 0.000 0.215 230 V C 2.207 178.306 176.094 0.007 0.000 1.287 230 V CA 0.161 62.486 62.300 0.041 0.000 1.302 230 V CB -0.639 31.205 31.823 0.035 0.000 1.228 230 V HN 0.196 nan 8.190 nan 0.000 0.523 231 E N 1.164 121.349 120.200 -0.025 0.000 2.273 231 E HA -0.225 4.125 4.350 0.000 0.000 0.198 231 E C 1.051 177.586 176.600 -0.108 0.000 1.002 231 E CA 1.239 57.588 56.400 -0.085 0.000 0.828 231 E CB -0.054 29.551 29.700 -0.159 0.000 0.747 231 E HN 0.671 nan 8.360 nan 0.000 0.491 232 Q N -0.543 119.219 119.800 -0.063 0.000 2.158 232 Q HA 0.176 4.516 4.340 0.000 0.000 0.306 232 Q C 0.726 176.728 176.000 0.003 0.000 0.878 232 Q CA -0.220 55.574 55.803 -0.015 0.000 1.136 232 Q CB 0.726 29.493 28.738 0.048 0.000 1.253 232 Q HN 0.043 nan 8.270 nan 0.000 0.441 233 K N 0.678 121.067 120.400 -0.020 0.000 2.206 233 K HA -0.300 4.020 4.320 0.000 0.000 0.211 233 K C 1.512 178.058 176.600 -0.090 0.000 1.047 233 K CA 1.534 57.789 56.287 -0.054 0.000 0.933 233 K CB 0.143 32.619 32.500 -0.040 0.000 0.721 233 K HN 0.278 nan 8.250 nan 0.000 0.471 234 E N 1.058 121.227 120.200 -0.052 0.000 1.994 234 E HA -0.117 4.233 4.350 0.000 0.000 0.197 234 E C 0.924 177.483 176.600 -0.070 0.000 0.982 234 E CA 1.094 57.466 56.400 -0.046 0.000 0.855 234 E CB -0.526 29.184 29.700 0.016 0.000 0.806 234 E HN 0.480 nan 8.360 nan 0.000 0.495 235 N N 0.384 119.110 118.700 0.043 0.000 2.926 235 N HA 0.101 4.841 4.740 0.000 0.000 0.284 235 N C 0.396 175.803 175.510 -0.172 0.000 1.303 235 N CA 0.475 53.613 53.050 0.146 0.000 1.062 235 N CB 0.536 39.329 38.487 0.510 0.000 1.389 235 N HN 0.042 nan 8.380 nan 0.000 0.538 236 A N -0.504 122.007 122.820 -0.515 0.000 2.027 236 A HA 0.121 4.441 4.320 0.000 0.000 0.196 236 A C 1.641 178.654 177.584 -0.950 0.000 1.573 236 A CA -0.106 51.085 52.037 -1.410 0.000 1.097 236 A CB 0.152 18.605 19.000 -0.912 0.000 1.196 236 A HN 0.202 nan 8.150 nan 0.000 0.462 237 V N 0.194 119.817 119.914 -0.484 0.000 2.788 237 V HA -0.057 4.063 4.120 0.000 0.000 0.251 237 V C 2.245 178.151 176.094 -0.314 0.000 1.068 237 V CA 1.733 63.826 62.300 -0.345 0.000 1.090 237 V CB 0.188 31.871 31.823 -0.233 0.000 0.710 237 V HN 0.556 nan 8.190 nan 0.000 0.467 238 L N -0.068 120.973 121.223 -0.305 0.000 2.079 238 L HA -0.158 4.182 4.340 0.000 0.000 0.210 238 L C 1.790 178.396 176.870 -0.440 0.000 1.081 238 L CA 2.288 56.905 54.840 -0.373 0.000 0.752 238 L CB -0.665 41.156 42.059 -0.396 0.000 0.896 238 L HN 0.470 nan 8.230 nan 0.000 0.433 239 Y N -1.133 118.993 120.300 -0.290 0.000 2.468 239 Y HA 0.138 4.688 4.550 0.000 0.000 0.268 239 Y C 2.132 177.953 175.900 -0.132 0.000 1.177 239 Y CA 0.100 58.105 58.100 -0.160 0.000 1.265 239 Y CB -0.270 38.160 38.460 -0.049 0.000 1.103 239 Y HN 0.176 nan 8.280 nan 0.000 0.522 240 K N 1.591 121.915 120.400 -0.126 0.000 2.015 240 K HA -0.193 4.127 4.320 0.000 0.000 0.216 240 K C -0.746 175.902 176.600 0.080 0.000 1.052 240 K CA 1.920 58.177 56.287 -0.051 0.000 0.937 240 K CB -1.061 31.365 32.500 -0.123 0.000 0.719 240 K HN 0.154 nan 8.250 nan 0.000 0.446 241 P HA -0.246 nan 4.420 nan 0.000 0.206 241 P C 1.073 178.384 177.300 0.018 0.000 1.142 241 P CA 2.235 65.281 63.100 -0.089 0.000 0.946 241 P CB -0.557 30.983 31.700 -0.267 0.000 0.777 242 T N -0.303 114.283 114.554 0.053 0.000 2.653 242 T HA -0.259 4.091 4.350 0.000 0.000 0.267 242 T C 1.569 176.429 174.700 0.267 0.000 1.037 242 T CA 1.996 64.272 62.100 0.292 0.000 1.159 242 T CB -1.276 67.796 68.868 0.339 0.000 0.859 242 T HN 0.088 nan 8.240 nan 0.000 0.449 243 F N 1.750 121.793 119.950 0.154 0.000 2.043 243 F HA -0.150 4.377 4.527 0.000 0.000 0.297 243 F C 2.122 177.962 175.800 0.067 0.000 1.121 243 F CA 1.347 59.439 58.000 0.154 0.000 1.199 243 F CB -0.652 38.510 39.000 0.269 0.000 0.968 243 F HN 0.062 nan 8.300 nan 0.000 0.478 244 L N 0.087 121.421 121.223 0.185 0.000 1.997 244 L HA -0.341 3.999 4.340 0.000 0.000 0.216 244 L C 2.837 179.588 176.870 -0.198 0.000 1.074 244 L CA 1.473 56.299 54.840 -0.023 0.000 0.763 244 L CB -1.548 40.526 42.059 0.025 0.000 0.890 244 L HN 0.379 nan 8.230 nan 0.000 0.434 245 A N 1.035 123.774 122.820 -0.135 0.000 1.863 245 A HA -0.353 3.967 4.320 0.000 0.000 0.218 245 A C 1.920 179.369 177.584 -0.225 0.000 1.233 245 A CA 2.830 54.719 52.037 -0.246 0.000 0.655 245 A CB -1.334 17.713 19.000 0.079 0.000 0.839 245 A HN 0.639 nan 8.150 nan 0.000 0.454 246 N N -0.494 118.130 118.700 -0.127 0.000 2.137 246 N HA -0.227 4.513 4.740 0.000 0.000 0.190 246 N C 1.978 177.345 175.510 -0.239 0.000 1.017 246 N CA 1.369 54.330 53.050 -0.148 0.000 0.859 246 N CB -0.264 38.132 38.487 -0.152 0.000 1.002 246 N HN 0.615 nan 8.380 nan 0.000 0.428 247 Q N 0.559 120.139 119.800 -0.366 0.000 2.112 247 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 247 Q C 2.133 178.006 176.000 -0.211 0.000 0.987 247 Q CA 1.198 56.793 55.803 -0.347 0.000 0.858 247 Q CB -0.163 28.352 28.738 -0.371 0.000 0.905 247 Q HN 0.544 nan 8.270 nan 0.000 0.420 248 I N 0.320 120.755 120.570 -0.224 0.000 2.110 248 I HA -0.265 3.905 4.170 0.000 0.000 0.236 248 I C 2.734 178.808 176.117 -0.073 0.000 1.068 248 I CA 1.649 62.847 61.300 -0.169 0.000 1.333 248 I CB -0.874 36.937 38.000 -0.316 0.000 1.054 248 I HN 0.291 nan 8.210 nan 0.000 0.402 249 T N 0.255 114.781 114.554 -0.047 0.000 2.848 249 T HA -0.227 4.123 4.350 0.000 0.000 0.269 249 T C 1.744 176.438 174.700 -0.009 0.000 1.081 249 T CA 1.618 63.732 62.100 0.024 0.000 1.125 249 T CB -0.530 68.373 68.868 0.057 0.000 0.848 249 T HN 0.436 nan 8.240 nan 0.000 0.503 250 L N 0.017 121.209 121.223 -0.053 0.000 2.221 250 L HA 0.473 4.813 4.340 0.000 0.000 0.202 250 L C 2.881 179.723 176.870 -0.045 0.000 1.074 250 L CA 0.999 55.806 54.840 -0.055 0.000 0.795 250 L CB -0.737 41.269 42.059 -0.089 0.000 0.960 250 L HN 0.246 nan 8.230 nan 0.000 0.458 251 A N 0.584 123.370 122.820 -0.056 0.000 2.024 251 A HA -0.052 4.268 4.320 0.000 0.000 0.220 251 A C 1.399 178.972 177.584 -0.018 0.000 1.164 251 A CA 0.963 52.976 52.037 -0.040 0.000 0.643 251 A CB -0.802 18.169 19.000 -0.047 0.000 0.806 251 A HN 0.445 nan 8.150 nan 0.000 0.451 255 G N 2.350 111.147 108.800 -0.005 0.000 2.370 255 G HA2 -0.236 3.724 3.960 0.000 0.000 0.293 255 G HA3 -0.236 3.724 3.960 0.000 0.000 0.293 255 G C -0.309 174.590 174.900 -0.003 0.000 0.992 255 G CA 0.521 45.620 45.100 -0.002 0.000 1.247 255 G HN 0.307 nan 8.290 nan 0.000 0.505 256 L N 0.594 121.814 121.223 -0.004 0.000 2.322 256 L HA 0.347 4.687 4.340 0.000 0.000 0.281 256 L C 1.301 178.171 176.870 -0.001 0.000 1.014 256 L CA -1.258 53.580 54.840 -0.004 0.000 0.815 256 L CB 1.254 43.307 42.059 -0.009 0.000 1.247 256 L HN 0.196 nan 8.230 nan 0.000 0.421 257 D N 0.760 121.160 120.400 0.001 0.000 2.191 257 D HA -0.250 4.390 4.640 0.000 0.000 0.190 257 D C 1.609 177.912 176.300 0.005 0.000 1.007 257 D CA 2.142 56.144 54.000 0.004 0.000 0.865 257 D CB -0.495 40.308 40.800 0.004 0.000 0.929 257 D HN 0.727 nan 8.370 nan 0.000 0.447 258 T N 1.223 115.776 114.554 -0.001 0.000 2.924 258 T HA -0.325 4.025 4.350 0.000 0.000 0.256 258 T C 1.534 176.229 174.700 -0.008 0.000 1.033 258 T CA 1.749 63.845 62.100 -0.006 0.000 1.165 258 T CB -0.478 68.381 68.868 -0.015 0.000 0.814 258 T HN 0.353 nan 8.240 nan 0.000 0.509 259 E N 0.903 121.104 120.200 0.002 0.000 2.245 259 E HA -0.308 4.042 4.350 0.000 0.000 0.217 259 E C 1.567 178.173 176.600 0.011 0.000 1.069 259 E CA 2.194 58.605 56.400 0.017 0.000 0.877 259 E CB -0.168 29.562 29.700 0.050 0.000 0.757 259 E HN 0.738 nan 8.360 nan 0.000 0.464 260 D N 0.338 120.746 120.400 0.013 0.000 2.128 260 D HA -0.156 4.484 4.640 0.000 0.000 0.213 260 D C 2.195 178.494 176.300 -0.002 0.000 0.983 260 D CA 0.368 54.373 54.000 0.010 0.000 0.889 260 D CB -1.026 39.784 40.800 0.018 0.000 1.018 260 D HN 0.159 nan 8.370 nan 0.000 0.448 261 L N 1.215 122.439 121.223 0.002 0.000 2.230 261 L HA -0.236 4.104 4.340 0.000 0.000 0.217 261 L C 2.045 178.912 176.870 -0.005 0.000 1.090 261 L CA 1.858 56.700 54.840 0.002 0.000 0.771 261 L CB -0.788 41.274 42.059 0.005 0.000 0.892 261 L HN 0.038 nan 8.230 nan 0.000 0.438 262 T N -0.117 114.426 114.554 -0.019 0.000 2.739 262 T HA -0.078 4.272 4.350 0.000 0.000 0.246 262 T C 1.372 176.036 174.700 -0.059 0.000 1.058 262 T CA 1.058 63.134 62.100 -0.039 0.000 1.184 262 T CB -0.394 68.432 68.868 -0.070 0.000 0.887 262 T HN 0.619 nan 8.240 nan 0.000 0.408 263 N N 1.609 120.254 118.700 -0.092 0.000 2.635 263 N HA -0.088 4.652 4.740 0.000 0.000 0.191 263 N C 1.508 176.993 175.510 -0.042 0.000 1.155 263 N CA 0.598 53.584 53.050 -0.107 0.000 0.927 263 N CB -0.381 38.040 38.487 -0.110 0.000 0.976 263 N HN 0.244 nan 8.380 nan 0.000 0.448 264 Q N 0.092 119.877 119.800 -0.024 0.000 2.083 264 Q HA 0.051 4.391 4.340 0.000 0.000 0.198 264 Q C 1.747 177.748 176.000 0.002 0.000 0.969 264 Q CA 0.759 56.559 55.803 -0.005 0.000 0.838 264 Q CB -0.286 28.453 28.738 0.002 0.000 0.900 264 Q HN 0.379 nan 8.270 nan 0.000 0.436 265 L N -0.414 120.809 121.223 -0.001 0.000 1.955 265 L HA -0.170 4.170 4.340 0.000 0.000 0.213 265 L C 2.515 179.392 176.870 0.012 0.000 1.072 265 L CA 1.282 56.127 54.840 0.007 0.000 0.755 265 L CB -1.357 40.711 42.059 0.015 0.000 0.888 265 L HN 0.004 nan 8.230 nan 0.000 0.432 266 V N -0.469 119.448 119.914 0.005 0.000 2.324 266 V HA -0.386 3.734 4.120 0.000 0.000 0.250 266 V C 2.674 178.807 176.094 0.066 0.000 1.060 266 V CA 2.119 64.439 62.300 0.034 0.000 1.042 266 V CB -0.369 31.463 31.823 0.015 0.000 0.650 266 V HN 0.478 nan 8.190 nan 0.000 0.450 267 K N -0.203 120.226 120.400 0.049 0.000 1.963 267 K HA -0.093 4.227 4.320 0.000 0.000 0.216 267 K C 1.072 177.700 176.600 0.046 0.000 1.045 267 K CA 1.417 57.736 56.287 0.053 0.000 0.954 267 K CB -0.304 32.215 32.500 0.031 0.000 0.732 267 K HN 0.399 nan 8.250 nan 0.000 0.442 268 L N 1.592 122.833 121.223 0.030 0.000 2.544 268 L HA -0.001 4.339 4.340 0.000 0.000 0.240 268 L C 0.422 177.305 176.870 0.021 0.000 1.421 268 L CA 0.021 54.874 54.840 0.023 0.000 1.206 268 L CB -0.277 41.791 42.059 0.015 0.000 1.463 268 L HN 0.495 nan 8.230 nan 0.000 0.437 269 D N -2.168 118.253 120.400 0.036 0.000 2.167 269 D HA -0.056 4.584 4.640 0.000 0.000 0.191 269 D C 0.031 176.380 176.300 0.081 0.000 1.452 269 D CA 0.183 54.201 54.000 0.030 0.000 1.235 269 D CB 0.429 41.239 40.800 0.017 0.000 2.541 269 D HN 0.230 nan 8.370 nan 0.000 0.275 270 H N 0.353 119.406 119.070 -0.027 0.000 3.024 270 H HA 0.744 5.300 4.556 0.000 0.000 0.305 270 H C -1.007 174.337 175.328 0.028 0.000 1.506 270 H CA -0.164 55.866 56.048 -0.030 0.000 1.324 270 H CB 1.676 31.380 29.762 -0.097 0.000 1.925 270 H HN -0.047 nan 8.280 nan 0.000 0.661 271 E N 0.991 120.966 120.200 -0.376 0.000 3.286 271 E HA 0.134 4.484 4.350 0.000 0.000 0.309 271 E C -1.207 175.131 176.600 -0.436 0.000 1.174 271 E CA -0.444 55.801 56.400 -0.258 0.000 0.984 271 E CB 0.299 29.939 29.700 -0.100 0.000 1.401 271 E HN 0.542 nan 8.360 nan 0.000 0.388 272 H N -0.860 117.860 119.070 -0.584 0.000 2.812 272 H HA 0.687 5.243 4.556 0.000 0.000 0.355 272 H C 1.185 176.414 175.328 -0.164 0.000 1.207 272 H CA -0.103 55.714 56.048 -0.384 0.000 1.217 272 H CB 0.764 30.334 29.762 -0.320 0.000 1.874 272 H HN 0.133 nan 8.280 nan 0.000 0.581 273 A N 1.460 123.995 122.820 -0.476 0.000 1.818 273 A HA -0.418 3.902 4.320 0.000 0.000 0.310 273 A C 2.186 179.470 177.584 -0.500 0.000 3.572 273 A CA 3.211 54.893 52.037 -0.592 0.000 0.984 273 A CB -2.049 16.642 19.000 -0.515 0.000 0.719 273 A HN 0.788 nan 8.150 nan 0.000 0.500 274 F N -0.007 119.616 119.950 -0.544 0.000 2.087 274 F HA -0.236 4.291 4.527 0.000 0.000 0.299 274 F C 2.103 177.892 175.800 -0.017 0.000 1.100 274 F CA 2.351 60.262 58.000 -0.149 0.000 1.226 274 F CB -0.109 38.869 39.000 -0.038 0.000 0.983 274 F HN 0.289 nan 8.300 nan 0.000 0.479 275 I N 0.102 120.765 120.570 0.155 0.000 2.406 275 I HA -0.189 3.981 4.170 0.000 0.000 0.249 275 I C 2.276 178.380 176.117 -0.021 0.000 1.122 275 I CA 1.124 62.488 61.300 0.107 0.000 1.431 275 I CB -1.159 36.942 38.000 0.169 0.000 1.087 275 I HN 0.136 nan 8.210 nan 0.000 0.424 276 K N 0.832 121.160 120.400 -0.119 0.000 2.020 276 K HA -0.219 4.101 4.320 0.000 0.000 0.212 276 K C 2.165 178.711 176.600 -0.090 0.000 1.050 276 K CA 1.889 58.088 56.287 -0.148 0.000 0.929 276 K CB -0.394 31.944 32.500 -0.271 0.000 0.714 276 K HN 0.442 nan 8.250 nan 0.000 0.443 277 H N -2.456 116.535 119.070 -0.133 0.000 2.299 277 H HA -0.115 4.441 4.556 0.000 0.000 0.302 277 H C 2.045 177.260 175.328 -0.188 0.000 1.078 277 H CA 1.385 57.336 56.048 -0.162 0.000 1.323 277 H CB -0.211 29.430 29.762 -0.201 0.000 1.381 277 H HN 0.421 nan 8.280 nan 0.000 0.498 278 H N 0.860 119.781 119.070 -0.248 0.000 2.431 278 H HA -0.174 4.382 4.556 0.000 0.000 0.297 278 H C 2.055 177.312 175.328 -0.118 0.000 1.115 278 H CA 1.737 57.614 56.048 -0.284 0.000 1.277 278 H CB 0.244 29.767 29.762 -0.398 0.000 1.372 278 H HN 0.349 nan 8.280 nan 0.000 0.516 279 Q N 0.293 120.093 119.800 -0.001 0.000 1.969 279 Q HA -0.153 4.187 4.340 0.000 0.000 0.198 279 Q C 2.325 178.297 176.000 -0.046 0.000 0.978 279 Q CA 1.423 57.224 55.803 -0.003 0.000 0.830 279 Q CB -0.585 28.166 28.738 0.023 0.000 0.896 279 Q HN 0.692 nan 8.270 nan 0.000 0.431 280 E N 1.003 121.188 120.200 -0.024 0.000 2.086 280 E HA -0.228 4.122 4.350 0.000 0.000 0.205 280 E C 2.027 178.600 176.600 -0.045 0.000 1.027 280 E CA 1.249 57.638 56.400 -0.019 0.000 0.830 280 E CB -0.204 29.503 29.700 0.012 0.000 0.751 280 E HN 0.308 nan 8.360 nan 0.000 0.456 281 I N 1.204 121.721 120.570 -0.088 0.000 2.226 281 I HA -0.248 3.922 4.170 0.000 0.000 0.245 281 I C 2.153 178.211 176.117 -0.099 0.000 1.100 281 I CA 1.883 63.120 61.300 -0.107 0.000 1.374 281 I CB -0.598 37.299 38.000 -0.171 0.000 1.057 281 I HN 0.289 nan 8.210 nan 0.000 0.413 282 D N 0.833 121.126 120.400 -0.179 0.000 2.144 282 D HA -0.155 4.485 4.640 0.000 0.000 0.199 282 D C 2.066 178.365 176.300 -0.001 0.000 0.984 282 D CA 1.434 55.353 54.000 -0.135 0.000 0.834 282 D CB 0.321 41.006 40.800 -0.193 0.000 0.955 282 D HN 0.487 nan 8.370 nan 0.000 0.465 283 A N 1.183 123.999 122.820 -0.008 0.000 1.841 283 A HA -0.152 4.168 4.320 0.000 0.000 0.214 283 A C 2.208 179.814 177.584 0.037 0.000 1.195 283 A CA 1.439 53.486 52.037 0.017 0.000 0.611 283 A CB -0.526 18.476 19.000 0.003 0.000 0.835 283 A HN 0.149 nan 8.150 nan 0.000 0.443 284 K N -1.779 118.639 120.400 0.029 0.000 2.144 284 K HA -0.238 4.082 4.320 0.000 0.000 0.209 284 K C 1.727 178.370 176.600 0.071 0.000 1.047 284 K CA 2.019 58.328 56.287 0.037 0.000 0.927 284 K CB -0.355 32.163 32.500 0.030 0.000 0.716 284 K HN 0.512 nan 8.250 nan 0.000 0.454 285 F N 1.898 121.826 119.950 -0.036 0.000 2.098 285 F HA -0.153 4.374 4.527 0.000 0.000 0.294 285 F C 1.952 177.750 175.800 -0.004 0.000 1.107 285 F CA 1.440 59.426 58.000 -0.022 0.000 1.234 285 F CB -0.038 38.938 39.000 -0.039 0.000 1.002 285 F HN 0.013 nan 8.300 nan 0.000 0.472 286 D N 0.113 120.608 120.400 0.158 0.000 2.265 286 D HA -0.215 4.425 4.640 0.000 0.000 0.208 286 D C 2.049 178.341 176.300 -0.013 0.000 0.977 286 D CA 1.094 55.136 54.000 0.069 0.000 0.871 286 D CB -0.311 40.534 40.800 0.076 0.000 0.925 286 D HN 0.531 nan 8.370 nan 0.000 0.485 287 E N 0.535 120.724 120.200 -0.019 0.000 2.150 287 E HA -0.111 4.239 4.350 0.000 0.000 0.193 287 E C 2.079 178.640 176.600 -0.066 0.000 0.985 287 E CA 0.385 56.763 56.400 -0.037 0.000 0.814 287 E CB 0.105 29.792 29.700 -0.022 0.000 0.752 287 E HN 0.289 nan 8.360 nan 0.000 0.466 288 L N 0.218 121.376 121.223 -0.109 0.000 2.446 288 L HA -0.019 4.321 4.340 0.000 0.000 0.219 288 L C 2.287 179.127 176.870 -0.050 0.000 1.116 288 L CA -0.029 54.770 54.840 -0.068 0.000 0.844 288 L CB 0.129 42.088 42.059 -0.166 0.000 0.970 288 L HN 0.031 nan 8.230 nan 0.000 0.457 289 V N -0.074 119.758 119.914 -0.136 0.000 2.427 289 V HA -0.186 3.934 4.120 0.000 0.000 0.248 289 V C 2.675 178.747 176.094 -0.037 0.000 1.051 289 V CA 1.371 63.625 62.300 -0.077 0.000 1.048 289 V CB -0.494 31.301 31.823 -0.047 0.000 0.666 289 V HN 0.431 nan 8.190 nan 0.000 0.456 290 R N 0.588 121.053 120.500 -0.058 0.000 2.066 290 R HA -0.109 4.231 4.340 0.000 0.000 0.232 290 R C 2.164 178.385 176.300 -0.132 0.000 1.131 290 R CA 1.160 57.217 56.100 -0.072 0.000 0.955 290 R CB -0.770 29.488 30.300 -0.069 0.000 0.851 290 R HN 0.418 nan 8.270 nan 0.000 0.432 291 K N -0.223 120.058 120.400 -0.198 0.000 2.515 291 K HA -0.096 4.224 4.320 0.000 0.000 0.196 291 K C 0.238 176.381 176.600 -0.762 0.000 1.038 291 K CA 0.913 56.911 56.287 -0.482 0.000 0.967 291 K CB 0.231 32.372 32.500 -0.599 0.000 0.780 291 K HN 0.208 nan 8.250 nan 0.000 0.483 292 Y N -0.570 119.683 120.300 -0.078 0.000 2.717 292 Y HA 0.171 4.721 4.550 0.000 0.000 0.250 292 Y C 0.282 176.151 175.900 -0.050 0.000 1.149 292 Y CA -0.914 57.147 58.100 -0.066 0.000 1.211 292 Y CB 0.542 38.955 38.460 -0.079 0.000 1.289 292 Y HN 0.002 nan 8.280 nan 0.000 0.552 293 D N 0.000 120.412 120.400 0.020 0.000 6.856 293 D HA 0.000 4.640 4.640 0.000 0.000 0.175 293 D CA 0.000 54.006 54.000 0.010 0.000 0.868 293 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 293 D HN 0.000 nan 8.370 nan 0.000 0.683