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_D 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 -0.186 0.000 0.868 2 D CB 0.000 40.440 40.800 -0.601 0.000 0.688 3 Y N 2.206 122.614 120.300 0.180 0.000 2.955 3 Y HA 0.394 4.944 4.550 0.000 0.000 0.386 3 Y C 1.086 177.018 175.900 0.054 0.000 1.069 3 Y CA -1.048 57.087 58.100 0.059 0.000 1.764 3 Y CB -1.356 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 1.205 121.257 119.950 0.169 0.000 2.451 4 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 4 F C 1.387 177.262 175.800 0.126 0.000 1.101 4 F CA 1.214 59.290 58.000 0.125 0.000 1.436 4 F CB 0.041 39.096 39.000 0.092 0.000 1.074 4 F HN 0.186 nan 8.300 nan 0.000 0.553 5 N N 0.996 119.818 118.700 0.203 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 1.835 54.952 53.050 0.112 0.000 0.846 5 N CB -0.419 38.194 38.487 0.210 0.000 1.010 5 N HN 0.259 nan 8.380 nan 0.000 0.425 6 I N 1.869 122.458 120.570 0.030 0.000 2.194 6 I HA -0.239 3.931 4.170 0.000 0.000 0.246 6 I C 2.218 178.308 176.117 -0.045 0.000 1.093 6 I CA 1.305 62.584 61.300 -0.035 0.000 1.355 6 I CB -0.426 37.464 38.000 -0.183 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 -0.127 0.000 1.984 7 K HA -0.210 4.110 4.320 0.000 0.000 0.209 7 K C 2.192 178.867 176.600 0.125 0.000 1.046 7 K CA 1.467 57.766 56.287 0.020 0.000 0.934 7 K CB -0.315 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 0.703 120.369 119.800 -0.223 0.000 2.376 8 Q HA -0.170 4.170 4.340 0.000 0.000 0.211 8 Q C 1.261 177.136 176.000 -0.208 0.000 0.986 8 Q CA 1.241 56.859 55.803 -0.308 0.000 0.886 8 Q CB 0.117 28.495 28.738 -0.601 0.000 0.927 8 Q HN 0.236 nan 8.270 nan 0.000 0.457 9 N N -1.026 117.640 118.700 -0.057 0.000 2.405 9 N HA -0.076 4.664 4.740 0.000 0.000 0.175 9 N C 0.992 176.474 175.510 -0.048 0.000 1.051 9 N CA 0.452 53.472 53.050 -0.050 0.000 0.899 9 N CB 0.008 38.521 38.487 0.043 0.000 1.000 9 N HN 0.337 nan 8.380 nan 0.000 0.451 10 Y N 0.821 121.108 120.300 -0.022 0.000 2.153 10 Y HA -0.119 4.431 4.550 0.000 0.000 0.289 10 Y C 1.358 177.146 175.900 -0.186 0.000 1.119 10 Y CA 1.454 59.527 58.100 -0.045 0.000 1.116 10 Y CB -0.547 37.956 38.460 0.072 0.000 1.004 10 Y HN -0.067 nan 8.280 nan 0.000 0.501 11 Y N 0.277 120.637 120.300 0.100 0.000 2.680 11 Y HA -0.088 4.462 4.550 0.000 0.000 0.303 11 Y C 2.150 177.962 175.900 -0.147 0.000 1.166 11 Y CA 1.251 59.361 58.100 0.018 0.000 1.344 11 Y CB -0.703 37.831 38.460 0.124 0.000 1.002 11 Y HN 0.281 nan 8.280 nan 0.000 0.537 12 T N -5.971 108.451 114.554 -0.220 0.000 2.990 12 T HA 0.438 4.788 4.350 0.000 0.000 0.250 12 T C 1.814 176.335 174.700 -0.298 0.000 1.041 12 T CA 0.453 62.361 62.100 -0.320 0.000 1.010 12 T CB 0.392 68.886 68.868 -0.623 0.000 1.003 12 T HN 0.309 nan 8.240 nan 0.000 0.499 13 G N 2.857 111.373 108.800 -0.473 0.000 2.179 13 G HA2 -0.214 3.747 3.960 0.000 0.000 0.220 13 G HA3 -0.214 3.747 3.960 0.000 0.000 0.220 13 G C -0.064 174.256 174.900 -0.967 0.000 0.990 13 G CA -0.181 44.497 45.100 -0.703 0.000 0.646 13 G HN 0.789 nan 8.290 nan 0.000 0.517 14 N N 0.703 119.029 118.700 -0.624 0.000 2.801 14 N HA 0.446 5.186 4.740 0.000 0.000 0.235 14 N C 0.842 176.124 175.510 -0.379 0.000 1.069 14 N CA -0.683 52.133 53.050 -0.390 0.000 0.946 14 N CB 0.406 38.844 38.487 -0.082 0.000 1.212 14 N HN 0.109 nan 8.380 nan 0.000 0.509 15 F N 0.591 120.571 119.950 0.050 0.000 2.234 15 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 15 F C 2.360 178.199 175.800 0.066 0.000 1.087 15 F CA 0.256 58.293 58.000 0.062 0.000 1.340 15 F CB -0.375 38.650 39.000 0.041 0.000 1.031 15 F HN 0.139 nan 8.300 nan 0.000 0.500 16 V N 0.418 120.432 119.914 0.167 0.000 2.222 16 V HA -0.422 3.698 4.120 0.000 0.000 0.252 16 V C 2.357 178.510 176.094 0.098 0.000 1.060 16 V CA 2.540 64.910 62.300 0.117 0.000 1.027 16 V CB -1.322 30.547 31.823 0.076 0.000 0.644 16 V HN 0.430 nan 8.190 nan 0.000 0.448 17 Q N -0.667 119.179 119.800 0.076 0.000 2.083 17 Q HA -0.198 4.142 4.340 0.000 0.000 0.198 17 Q C 2.358 178.416 176.000 0.097 0.000 0.969 17 Q CA 1.984 57.836 55.803 0.082 0.000 0.838 17 Q CB -0.465 28.322 28.738 0.081 0.000 0.900 17 Q HN 0.702 nan 8.270 nan 0.000 0.436 18 C N 0.474 119.833 119.300 0.098 0.000 2.385 18 C HA -0.211 4.249 4.460 0.000 0.000 0.275 18 C C 2.546 177.617 174.990 0.136 0.000 1.199 18 C CA 1.385 60.483 59.018 0.133 0.000 1.782 18 C CB -1.289 26.577 27.740 0.210 0.000 2.068 18 C HN 0.756 nan 8.230 nan 0.000 0.471 19 L N 0.477 121.785 121.223 0.141 0.000 2.027 19 L HA -0.158 4.182 4.340 0.000 0.000 0.206 19 L C 2.740 179.667 176.870 0.095 0.000 1.074 19 L CA 1.982 56.890 54.840 0.114 0.000 0.745 19 L CB -0.705 41.420 42.059 0.111 0.000 0.898 19 L HN 0.406 nan 8.230 nan 0.000 0.433 20 Q N -0.482 119.375 119.800 0.095 0.000 2.439 20 Q HA -0.173 4.167 4.340 0.000 0.000 0.211 20 Q C 1.704 177.769 176.000 0.109 0.000 0.978 20 Q CA 0.915 56.773 55.803 0.091 0.000 0.897 20 Q CB 0.044 28.831 28.738 0.081 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 0.115 0.000 2.371 21 E HA -0.014 4.336 4.350 0.000 0.000 0.194 21 E C 1.527 178.222 176.600 0.158 0.000 1.012 21 E CA 0.538 57.023 56.400 0.141 0.000 0.860 21 E CB 0.386 30.161 29.700 0.125 0.000 0.811 21 E HN 0.469 nan 8.360 nan 0.000 0.502 22 I N 0.406 121.040 120.570 0.106 0.000 3.462 22 I HA -0.044 4.126 4.170 0.000 0.000 0.290 22 I C 1.883 178.089 176.117 0.149 0.000 1.236 22 I CA 0.150 61.492 61.300 0.070 0.000 1.418 22 I CB 0.010 38.010 38.000 -0.000 0.000 1.102 22 I HN -0.139 nan 8.210 nan 0.000 0.441 23 E N 2.179 122.457 120.200 0.130 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 1.041 57.511 56.400 0.116 0.000 0.811 23 E CB -0.191 29.562 29.700 0.088 0.000 0.746 23 E HN 0.525 nan 8.360 nan 0.000 0.466 24 K N 0.138 120.657 120.400 0.198 0.000 2.152 24 K HA -0.104 4.216 4.320 0.000 0.000 0.206 24 K C 0.961 177.687 176.600 0.208 0.000 1.048 24 K CA 0.707 57.111 56.287 0.195 0.000 0.933 24 K CB -0.190 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 0.171 175.999 175.800 0.047 0.000 1.205 25 F CA -0.452 57.587 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 1.661 117.442 115.700 0.134 0.000 4.176 26 S HA -0.249 4.221 4.470 0.000 0.000 0.501 26 S C 1.129 175.783 174.600 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 0.574 nan 8.310 nan 0.000 0.534 27 K N 1.601 122.055 120.400 0.090 0.000 3.333 27 K HA -0.217 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 56.503 56.287 0.074 0.000 0.646 27 K CB -1.119 31.407 32.500 0.044 0.000 1.499 27 K HN 0.420 nan 8.250 nan 0.000 0.461 28 V N 2.642 122.634 119.914 0.130 0.000 2.284 28 V HA 0.025 4.145 4.120 0.000 0.000 0.260 28 V C 0.401 176.568 176.094 0.121 0.000 1.084 28 V CA -0.281 62.100 62.300 0.135 0.000 0.894 28 V CB 1.150 33.099 31.823 0.211 0.000 1.119 28 V HN 0.267 nan 8.190 nan 0.000 0.484 29 T N 4.536 119.132 114.554 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 0.041 0.000 1.192 29 T CB -0.198 68.683 68.868 0.021 0.000 0.883 29 T HN 0.713 nan 8.240 nan 0.000 0.534 30 D N 2.555 122.967 120.400 0.020 0.000 2.738 30 D HA 0.244 4.884 4.640 0.000 0.000 0.237 30 D C 0.808 177.060 176.300 -0.080 0.000 1.123 30 D CA -0.752 53.250 54.000 0.003 0.000 0.856 30 D CB 1.229 42.066 40.800 0.062 0.000 1.552 30 D HN 0.139 nan 8.370 nan 0.000 0.480 31 N N 1.228 119.849 118.700 -0.132 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 -0.386 0.000 1.031 31 N CA 1.519 54.411 53.050 -0.262 0.000 0.852 31 N CB -0.268 38.010 38.487 -0.348 0.000 1.018 31 N HN 0.499 nan 8.380 nan 0.000 0.423 32 T N 2.321 116.641 114.554 -0.390 0.000 2.684 32 T HA -0.074 4.276 4.350 0.000 0.000 0.267 32 T C 2.223 176.820 174.700 -0.173 0.000 1.036 32 T CA 0.757 62.679 62.100 -0.297 0.000 1.148 32 T CB -0.353 68.357 68.868 -0.263 0.000 0.863 32 T HN 0.139 nan 8.240 nan 0.000 0.436 33 L N 0.452 121.506 121.223 -0.282 0.000 2.042 33 L HA -0.066 4.274 4.340 0.000 0.000 0.210 33 L C 2.511 179.325 176.870 -0.093 0.000 1.076 33 L CA 1.047 55.735 54.840 -0.253 0.000 0.749 33 L CB -0.482 41.462 42.059 -0.192 0.000 0.893 33 L HN 0.275 nan 8.230 nan 0.000 0.432 34 L N -1.125 120.055 121.223 -0.072 0.000 1.976 34 L HA -0.280 4.060 4.340 0.000 0.000 0.209 34 L C 2.603 179.468 176.870 -0.008 0.000 1.071 34 L CA 1.712 56.528 54.840 -0.040 0.000 0.746 34 L CB -0.401 41.629 42.059 -0.050 0.000 0.890 34 L HN 0.181 nan 8.230 nan 0.000 0.432 35 F N 0.568 120.411 119.950 -0.179 0.000 2.024 35 F HA -0.378 4.149 4.527 -0.000 0.000 0.296 35 F C 2.344 177.990 175.800 -0.256 0.000 1.137 35 F CA 2.362 60.242 58.000 -0.200 0.000 1.200 35 F CB -1.033 37.892 39.000 -0.125 0.000 0.954 35 F HN 0.097 nan 8.300 nan 0.000 0.497 36 Y N 0.207 120.414 120.300 -0.156 0.000 2.207 36 Y HA -0.232 4.318 4.550 0.000 0.000 0.287 36 Y C 2.584 178.338 175.900 -0.244 0.000 1.156 36 Y CA 1.979 59.877 58.100 -0.335 0.000 1.182 36 Y CB -0.814 37.501 38.460 -0.242 0.000 0.979 36 Y HN 0.145 nan 8.280 nan 0.000 0.521 37 K N 0.225 120.612 120.400 -0.021 0.000 1.985 37 K HA -0.190 4.130 4.320 0.000 0.000 0.210 37 K C 2.390 178.963 176.600 -0.045 0.000 1.047 37 K CA 1.296 57.569 56.287 -0.022 0.000 0.932 37 K CB -0.417 32.066 32.500 -0.028 0.000 0.716 37 K HN 0.202 nan 8.250 nan 0.000 0.439 38 A N 1.291 124.069 122.820 -0.071 0.000 1.873 38 A HA -0.266 4.054 4.320 0.000 0.000 0.218 38 A C 2.067 179.615 177.584 -0.060 0.000 1.193 38 A CA 2.193 54.231 52.037 0.002 0.000 0.629 38 A CB -0.607 18.387 19.000 -0.009 0.000 0.826 38 A HN 0.369 nan 8.150 nan 0.000 0.447 39 K N -1.314 118.897 120.400 -0.316 0.000 2.097 39 K HA -0.098 4.222 4.320 0.000 0.000 0.206 39 K C 2.088 178.624 176.600 -0.108 0.000 1.049 39 K CA 1.802 57.863 56.287 -0.377 0.000 0.933 39 K CB -0.237 31.762 32.500 -0.835 0.000 0.717 39 K HN 0.557 nan 8.250 nan 0.000 0.442 40 T N 1.523 116.079 114.554 0.002 0.000 2.857 40 T HA -0.050 4.300 4.350 0.000 0.000 0.266 40 T C 1.572 176.288 174.700 0.027 0.000 1.048 40 T CA 0.529 62.718 62.100 0.147 0.000 1.139 40 T CB 0.016 69.030 68.868 0.243 0.000 0.874 40 T HN 0.064 nan 8.240 nan 0.000 0.455 41 L N 1.088 122.329 121.223 0.030 0.000 2.046 41 L HA -0.025 4.315 4.340 0.000 0.000 0.208 41 L C 2.404 179.306 176.870 0.053 0.000 1.077 41 L CA 1.385 56.253 54.840 0.047 0.000 0.747 41 L CB -1.008 41.083 42.059 0.054 0.000 0.896 41 L HN 0.302 nan 8.230 nan 0.000 0.432 42 L N 0.134 121.378 121.223 0.036 0.000 2.056 42 L HA -0.116 4.224 4.340 0.000 0.000 0.207 42 L C 2.504 179.261 176.870 -0.188 0.000 1.078 42 L CA 1.886 56.692 54.840 -0.058 0.000 0.749 42 L CB -0.909 41.051 42.059 -0.164 0.000 0.901 42 L HN 0.213 nan 8.230 nan 0.000 0.433 43 A N -0.636 121.990 122.820 -0.323 0.000 2.178 43 A HA 0.000 4.320 4.320 0.000 0.000 0.218 43 A C 1.232 178.510 177.584 -0.509 0.000 1.157 43 A CA 0.579 52.208 52.037 -0.679 0.000 0.689 43 A CB -0.255 17.887 19.000 -1.430 0.000 0.787 43 A HN 0.431 nan 8.150 nan 0.000 0.465 44 L N -4.038 117.050 121.223 -0.226 0.000 2.260 44 L HA 0.525 4.865 4.340 0.000 0.000 0.265 44 L C 2.003 178.833 176.870 -0.066 0.000 1.015 44 L CA -0.435 54.349 54.840 -0.094 0.000 0.826 44 L CB 0.557 42.619 42.059 0.005 0.000 1.373 44 L HN 0.238 nan 8.230 nan 0.000 0.450 45 G N 0.103 108.881 108.800 -0.038 0.000 2.728 45 G HA2 -0.252 3.708 3.960 0.000 0.000 0.224 45 G HA3 -0.252 3.708 3.960 0.000 0.000 0.224 45 G C 0.285 175.169 174.900 -0.027 0.000 1.139 45 G CA 1.444 46.523 45.100 -0.036 0.000 0.761 45 G HN 0.732 nan 8.290 nan 0.000 0.621 46 Q N -2.679 117.117 119.800 -0.007 0.000 2.386 46 Q HA 0.528 4.868 4.340 0.000 0.000 0.274 46 Q C -1.658 174.375 176.000 0.054 0.000 1.011 46 Q CA -1.181 54.635 55.803 0.022 0.000 0.867 46 Q CB 1.264 30.007 28.738 0.008 0.000 1.409 46 Q HN 0.241 nan 8.270 nan 0.000 0.395 47 Y N 1.842 122.112 120.300 -0.050 0.000 2.320 47 Y HA 0.379 4.929 4.550 0.000 0.000 0.324 47 Y C -0.891 174.990 175.900 -0.032 0.000 1.190 47 Y CA -0.159 57.912 58.100 -0.047 0.000 1.215 47 Y CB 1.590 40.022 38.460 -0.048 0.000 1.221 47 Y HN 0.587 nan 8.280 nan 0.000 0.486 48 Q N 4.500 123.794 119.800 -0.844 0.000 2.695 48 Q HA 0.172 4.512 4.340 0.000 0.000 0.246 48 Q C -0.750 174.769 176.000 -0.801 0.000 0.961 48 Q CA -0.473 54.964 55.803 -0.609 0.000 0.708 48 Q CB 1.248 29.811 28.738 -0.293 0.000 1.282 48 Q HN 0.851 nan 8.270 nan 0.000 0.482 49 S N 1.277 116.496 115.700 -0.801 0.000 2.885 49 S HA -0.094 4.376 4.470 0.000 0.000 0.334 49 S C 0.962 175.432 174.600 -0.218 0.000 1.224 49 S CA 0.324 58.308 58.200 -0.361 0.000 1.080 49 S CB 0.675 63.879 63.200 0.008 0.000 0.801 49 S HN 0.480 nan 8.310 nan 0.000 0.510 50 Q N 1.665 121.362 119.800 -0.172 0.000 2.123 50 Q HA 0.015 4.355 4.340 0.000 0.000 0.196 50 Q C -0.195 175.773 176.000 -0.052 0.000 0.958 50 Q CA 1.090 56.829 55.803 -0.107 0.000 0.841 50 Q CB 0.000 28.680 28.738 -0.097 0.000 0.915 50 Q HN 1.019 nan 8.270 nan 0.000 0.455 51 D N -1.016 119.369 120.400 -0.026 0.000 2.891 51 D HA 0.110 4.750 4.640 0.000 0.000 0.224 51 D C -2.639 173.667 176.300 0.011 0.000 1.321 51 D CA -1.916 52.079 54.000 -0.008 0.000 0.929 51 D CB 1.546 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 0.085 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 0.025 63.142 63.100 0.030 0.000 0.850 52 P CB 0.376 32.095 31.700 0.031 0.000 1.324 53 T N -1.439 113.125 114.554 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 -0.497 68.377 68.868 0.009 0.000 0.873 53 T HN 0.131 nan 8.240 nan 0.000 0.449 54 S N 2.090 117.799 115.700 0.015 0.000 2.516 54 S HA 0.141 4.611 4.470 0.000 0.000 0.282 54 S C 0.506 175.120 174.600 0.022 0.000 1.286 54 S CA -0.227 57.982 58.200 0.014 0.000 1.066 54 S CB 0.554 63.758 63.200 0.007 0.000 0.884 54 S HN 0.298 nan 8.310 nan 0.000 0.491 55 K N 1.973 122.386 120.400 0.021 0.000 3.358 55 K HA 0.077 4.397 4.320 0.000 0.000 0.297 55 K C 0.413 177.034 176.600 0.034 0.000 1.064 55 K CA 0.090 56.393 56.287 0.028 0.000 1.144 55 K CB -0.278 32.236 32.500 0.024 0.000 1.289 55 K HN 0.524 nan 8.250 nan 0.000 0.372 56 L N -4.062 117.183 121.223 0.037 0.000 1.654 56 L HA 0.230 4.570 4.340 0.000 0.000 0.132 56 L C 1.621 178.524 176.870 0.056 0.000 1.375 56 L CA 0.825 55.694 54.840 0.047 0.000 1.120 56 L CB -0.505 41.567 42.059 0.021 0.000 2.321 56 L HN 0.049 nan 8.230 nan 0.000 0.472 57 G N 0.386 109.210 108.800 0.040 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 46.070 45.100 0.051 0.000 0.766 57 G HN 0.402 nan 8.290 nan 0.000 0.553 58 K N 0.074 120.510 120.400 0.059 0.000 2.228 58 K HA 0.066 4.386 4.320 0.000 0.000 0.202 58 K C 2.398 179.045 176.600 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 32.544 32.500 0.048 0.000 0.743 58 K HN 0.209 nan 8.250 nan 0.000 0.458 59 V N 1.718 121.680 119.914 0.079 0.000 2.283 59 V HA -0.239 3.881 4.120 0.000 0.000 0.243 59 V C 2.263 178.427 176.094 0.117 0.000 1.039 59 V CA 1.422 63.777 62.300 0.092 0.000 1.016 59 V CB -0.420 31.457 31.823 0.091 0.000 0.650 59 V HN 0.277 nan 8.190 nan 0.000 0.449 60 L N 0.162 121.445 121.223 0.100 0.000 2.021 60 L HA -0.293 4.047 4.340 0.000 0.000 0.215 60 L C 2.343 179.288 176.870 0.125 0.000 1.074 60 L CA 2.007 56.893 54.840 0.076 0.000 0.760 60 L CB -0.955 41.153 42.059 0.083 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 0.177 0.000 2.116 61 D HA -0.193 4.447 4.640 0.000 0.000 0.193 61 D C 2.344 178.726 176.300 0.136 0.000 0.998 61 D CA 1.204 55.320 54.000 0.195 0.000 0.836 61 D CB -0.288 40.607 40.800 0.159 0.000 0.951 61 D HN 0.216 nan 8.370 nan 0.000 0.449 62 L N -0.501 120.799 121.223 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 0.122 0.000 0.749 62 L CB -0.578 41.542 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 0.024 0.000 2.102 63 Y HA -0.329 4.221 4.550 0.000 0.000 0.280 63 Y C 2.385 178.322 175.900 0.061 0.000 1.178 63 Y CA 2.253 60.368 58.100 0.024 0.000 1.146 63 Y CB -0.234 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 0.721 120.761 119.914 0.210 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 -0.013 0.000 1.047 64 V CA 2.174 64.477 62.300 0.005 0.000 1.035 64 V CB -1.100 30.533 31.823 -0.317 0.000 0.658 64 V HN 0.517 nan 8.190 nan 0.000 0.452 65 Q N -0.262 119.558 119.800 0.033 0.000 2.135 65 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 65 Q C 2.126 178.120 176.000 -0.011 0.000 0.981 65 Q CA 2.123 57.936 55.803 0.018 0.000 0.856 65 Q CB -0.285 28.482 28.738 0.047 0.000 0.902 65 Q HN 0.641 nan 8.270 nan 0.000 0.425 66 F N 0.853 120.732 119.950 -0.118 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 -0.193 0.000 1.113 66 F CA 1.277 59.177 58.000 -0.167 0.000 1.214 66 F CB -0.494 38.353 39.000 -0.255 0.000 0.978 66 F HN 0.138 nan 8.300 nan 0.000 0.474 67 L N 0.581 121.632 121.223 -0.288 0.000 2.270 67 L HA -0.254 4.086 4.340 0.000 0.000 0.217 67 L C 1.569 178.244 176.870 -0.325 0.000 1.107 67 L CA 1.753 56.385 54.840 -0.346 0.000 0.772 67 L CB -0.994 40.972 42.059 -0.155 0.000 0.902 67 L HN 0.242 nan 8.230 nan 0.000 0.439 68 D N -1.279 118.969 120.400 -0.253 0.000 2.370 68 D HA 0.100 4.740 4.640 0.000 0.000 0.230 68 D C 0.589 176.762 176.300 -0.211 0.000 1.143 68 D CA 0.681 54.567 54.000 -0.190 0.000 0.834 68 D CB 0.359 41.090 40.800 -0.114 0.000 0.944 68 D HN 0.438 nan 8.370 nan 0.000 0.504 69 T N -2.842 111.511 114.554 -0.335 0.000 2.627 69 T HA 0.288 4.638 4.350 0.000 0.000 0.256 69 T C 0.150 174.559 174.700 -0.485 0.000 1.358 69 T CA -0.649 61.269 62.100 -0.304 0.000 1.104 69 T CB 1.618 70.362 68.868 -0.206 0.000 1.944 69 T HN -0.160 nan 8.240 nan 0.000 0.427 70 K N 1.306 121.463 120.400 -0.405 0.000 2.722 70 K HA 0.204 4.524 4.320 0.000 0.000 0.174 70 K C -0.916 175.639 176.600 -0.076 0.000 1.173 70 K CA -0.338 55.717 56.287 -0.387 0.000 1.143 70 K CB 0.351 32.738 32.500 -0.188 0.000 0.850 70 K HN 0.598 nan 8.250 nan 0.000 0.477 71 N N 1.589 120.271 118.700 -0.029 0.000 2.457 71 N HA 0.139 4.879 4.740 0.000 0.000 0.250 71 N C 0.290 175.973 175.510 0.288 0.000 0.982 71 N CA -0.440 52.678 53.050 0.113 0.000 0.941 71 N CB 0.832 39.344 38.487 0.041 0.000 1.120 71 N HN -0.033 nan 8.380 nan 0.000 0.505 72 I N -0.329 120.398 120.570 0.263 0.000 3.749 72 I HA 0.017 4.187 4.170 0.000 0.000 0.314 72 I C 1.496 177.647 176.117 0.056 0.000 1.267 72 I CA -0.304 61.070 61.300 0.123 0.000 1.169 72 I CB -0.742 37.245 38.000 -0.021 0.000 1.009 72 I HN 0.336 nan 8.210 nan 0.000 0.444 73 E N 2.240 122.483 120.200 0.073 0.000 1.963 73 E HA -0.293 4.057 4.350 0.000 0.000 0.215 73 E C 1.598 178.217 176.600 0.033 0.000 0.993 73 E CA 1.816 58.241 56.400 0.042 0.000 0.880 73 E CB -0.809 28.915 29.700 0.040 0.000 0.811 73 E HN 0.570 nan 8.360 nan 0.000 0.539 74 E N 0.932 121.155 120.200 0.038 0.000 2.187 74 E HA -0.191 4.159 4.350 0.000 0.000 0.199 74 E C 2.262 178.880 176.600 0.031 0.000 1.004 74 E CA 0.749 57.170 56.400 0.034 0.000 0.813 74 E CB -0.244 29.479 29.700 0.039 0.000 0.736 74 E HN 0.224 nan 8.360 nan 0.000 0.468 75 L N 0.824 122.066 121.223 0.032 0.000 1.937 75 L HA -0.247 4.093 4.340 0.000 0.000 0.213 75 L C 2.603 179.471 176.870 -0.004 0.000 1.077 75 L CA 1.692 56.539 54.840 0.012 0.000 0.758 75 L CB -0.233 41.808 42.059 -0.031 0.000 0.888 75 L HN 0.148 nan 8.230 nan 0.000 0.433 76 E N -0.390 119.797 120.200 -0.021 0.000 2.110 76 E HA -0.282 4.068 4.350 0.000 0.000 0.193 76 E C 1.832 178.431 176.600 -0.002 0.000 0.988 76 E CA 1.508 57.897 56.400 -0.019 0.000 0.804 76 E CB 0.036 29.719 29.700 -0.028 0.000 0.745 76 E HN 0.435 nan 8.360 nan 0.000 0.458 77 N N 0.458 119.161 118.700 0.006 0.000 2.025 77 N HA -0.145 4.595 4.740 0.000 0.000 0.194 77 N C 1.198 176.715 175.510 0.013 0.000 1.044 77 N CA 1.085 54.141 53.050 0.010 0.000 0.851 77 N CB -0.135 38.360 38.487 0.014 0.000 1.036 77 N HN 0.080 nan 8.380 nan 0.000 0.422 78 L N 0.615 121.848 121.223 0.017 0.000 2.855 78 L HA 0.097 4.437 4.340 0.000 0.000 0.257 78 L C 1.039 177.921 176.870 0.021 0.000 1.206 78 L CA 0.159 55.011 54.840 0.020 0.000 1.042 78 L CB -0.212 41.862 42.059 0.025 0.000 1.321 78 L HN 0.383 nan 8.230 nan 0.000 0.417 79 L N -2.280 118.953 121.223 0.017 0.000 2.481 79 L HA 0.195 4.535 4.340 0.000 0.000 0.253 79 L C 0.665 177.543 176.870 0.013 0.000 1.071 79 L CA -0.061 54.789 54.840 0.018 0.000 1.189 79 L CB 0.543 42.613 42.059 0.018 0.000 2.356 79 L HN 0.034 nan 8.230 nan 0.000 0.545 80 K N 1.436 121.841 120.400 0.008 0.000 2.319 80 K HA 0.040 4.360 4.320 0.000 0.000 0.265 80 K C -0.223 176.382 176.600 0.008 0.000 1.000 80 K CA 0.518 56.809 56.287 0.006 0.000 0.943 80 K CB 0.450 32.951 32.500 0.001 0.000 0.950 80 K HN 0.182 nan 8.250 nan 0.000 0.485 81 D N 0.102 120.507 120.400 0.007 0.000 3.059 81 D HA -0.153 4.487 4.640 0.000 0.000 0.208 81 D C -0.712 175.594 176.300 0.010 0.000 1.079 81 D CA 1.182 55.187 54.000 0.008 0.000 0.986 81 D CB -0.585 40.219 40.800 0.007 0.000 1.090 81 D HN 0.715 nan 8.370 nan 0.000 0.428 82 K N 0.237 120.644 120.400 0.011 0.000 2.553 82 K HA 0.493 4.813 4.320 0.000 0.000 0.250 82 K C -0.395 176.214 176.600 0.015 0.000 0.953 82 K CA -0.791 55.504 56.287 0.013 0.000 0.800 82 K CB 1.817 34.326 32.500 0.015 0.000 1.243 82 K HN -0.184 nan 8.250 nan 0.000 0.435 83 Q N 3.124 122.933 119.800 0.015 0.000 2.263 83 Q HA 0.051 4.391 4.340 0.000 0.000 0.289 83 Q C -0.437 175.576 176.000 0.022 0.000 1.061 83 Q CA 0.501 56.314 55.803 0.017 0.000 0.927 83 Q CB 0.300 29.047 28.738 0.016 0.000 1.154 83 Q HN 0.713 nan 8.270 nan 0.000 0.378 84 N N 0.225 118.940 118.700 0.025 0.000 2.571 84 N HA 0.278 5.019 4.740 0.000 0.000 0.273 84 N C -1.010 174.524 175.510 0.040 0.000 1.340 84 N CA -0.777 52.293 53.050 0.033 0.000 0.789 84 N CB 1.270 39.778 38.487 0.035 0.000 1.514 84 N HN 0.390 nan 8.380 nan 0.000 0.499 85 S N 0.306 116.038 115.700 0.052 0.000 2.566 85 S HA 0.085 4.555 4.470 0.000 0.000 0.280 85 S C -1.238 173.405 174.600 0.071 0.000 1.343 85 S CA -0.970 57.273 58.200 0.072 0.000 1.036 85 S CB 0.351 63.610 63.200 0.099 0.000 0.866 85 S HN 0.458 nan 8.310 nan 0.000 0.526 86 P HA -0.121 nan 4.420 nan 0.000 0.216 86 P C 0.865 178.152 177.300 -0.021 0.000 1.153 86 P CA 1.481 64.574 63.100 -0.012 0.000 0.848 86 P CB -0.205 31.444 31.700 -0.085 0.000 0.787 87 Y N 1.221 121.439 120.300 -0.138 0.000 2.139 87 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 87 Y C 2.681 178.588 175.900 0.011 0.000 1.179 87 Y CA 1.797 59.749 58.100 -0.246 0.000 1.161 87 Y CB -1.139 37.109 38.460 -0.353 0.000 0.970 87 Y HN 0.083 nan 8.280 nan 0.000 0.511 88 E N -0.033 120.278 120.200 0.186 0.000 2.017 88 E HA -0.214 4.136 4.350 0.000 0.000 0.193 88 E C 2.246 178.931 176.600 0.140 0.000 0.997 88 E CA 1.429 57.917 56.400 0.147 0.000 0.804 88 E CB -0.492 29.267 29.700 0.099 0.000 0.757 88 E HN 0.389 nan 8.360 nan 0.000 0.448 89 L N 0.256 121.542 121.223 0.105 0.000 1.997 89 L HA -0.285 4.055 4.340 0.000 0.000 0.216 89 L C 2.526 179.467 176.870 0.118 0.000 1.074 89 L CA 1.756 56.642 54.840 0.078 0.000 0.763 89 L CB -0.640 41.443 42.059 0.040 0.000 0.890 89 L HN 0.249 nan 8.230 nan 0.000 0.434 90 Y N 0.628 120.927 120.300 -0.001 0.000 2.062 90 Y HA -0.395 4.155 4.550 0.000 0.000 0.273 90 Y C 2.433 178.377 175.900 0.072 0.000 1.206 90 Y CA 2.149 60.261 58.100 0.021 0.000 1.125 90 Y CB -0.296 38.178 38.460 0.024 0.000 0.951 90 Y HN 0.046 nan 8.280 nan 0.000 0.501 91 L N -0.479 120.991 121.223 0.411 0.000 2.079 91 L HA -0.268 4.072 4.340 0.000 0.000 0.210 91 L C 2.581 179.617 176.870 0.277 0.000 1.081 91 L CA 1.254 56.305 54.840 0.352 0.000 0.752 91 L CB -0.722 41.470 42.059 0.223 0.000 0.896 91 L HN 0.400 nan 8.230 nan 0.000 0.433 92 L N -0.140 121.148 121.223 0.109 0.000 1.988 92 L HA -0.218 4.122 4.340 0.000 0.000 0.207 92 L C 2.849 179.665 176.870 -0.090 0.000 1.071 92 L CA 1.664 56.483 54.840 -0.034 0.000 0.744 92 L CB -0.448 41.598 42.059 -0.021 0.000 0.893 92 L HN 0.287 nan 8.230 nan 0.000 0.433 93 A N -0.373 122.411 122.820 -0.061 0.000 1.884 93 A HA -0.289 4.031 4.320 0.000 0.000 0.219 93 A C 2.192 179.712 177.584 -0.108 0.000 1.197 93 A CA 2.791 54.771 52.037 -0.094 0.000 0.637 93 A CB -1.257 17.671 19.000 -0.120 0.000 0.827 93 A HN 0.561 nan 8.150 nan 0.000 0.450 94 T N 0.431 114.933 114.554 -0.086 0.000 2.622 94 T HA -0.090 4.260 4.350 0.000 0.000 0.266 94 T C 2.232 176.881 174.700 -0.085 0.000 1.047 94 T CA 2.140 64.218 62.100 -0.035 0.000 1.159 94 T CB -0.811 68.150 68.868 0.155 0.000 0.863 94 T HN 0.719 nan 8.240 nan 0.000 0.422 95 A N 1.790 124.460 122.820 -0.249 0.000 1.870 95 A HA -0.323 3.997 4.320 0.000 0.000 0.219 95 A C 2.283 179.649 177.584 -0.363 0.000 1.224 95 A CA 2.439 54.034 52.037 -0.736 0.000 0.650 95 A CB -1.155 17.105 19.000 -1.234 0.000 0.836 95 A HN 0.646 nan 8.150 nan 0.000 0.454 96 Q N -0.926 118.714 119.800 -0.267 0.000 2.012 96 Q HA -0.253 4.088 4.340 0.000 0.000 0.211 96 Q C 2.437 178.411 176.000 -0.045 0.000 1.009 96 Q CA 1.954 57.686 55.803 -0.118 0.000 0.866 96 Q CB -0.564 28.116 28.738 -0.097 0.000 0.945 96 Q HN 0.715 nan 8.270 nan 0.000 0.414 97 A N 0.789 123.578 122.820 -0.051 0.000 1.986 97 A HA -0.206 4.114 4.320 0.000 0.000 0.220 97 A C 2.052 179.642 177.584 0.009 0.000 1.171 97 A CA 1.571 53.593 52.037 -0.025 0.000 0.640 97 A CB -0.863 18.112 19.000 -0.042 0.000 0.811 97 A HN 0.408 nan 8.150 nan 0.000 0.451 98 I N -0.917 119.679 120.570 0.043 0.000 2.493 98 I HA -0.204 3.966 4.170 0.000 0.000 0.254 98 I C 2.089 178.258 176.117 0.088 0.000 1.160 98 I CA 0.819 62.172 61.300 0.088 0.000 1.445 98 I CB -0.269 37.837 38.000 0.176 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 0.106 0.000 2.341 99 L HA 0.089 4.429 4.340 0.000 0.000 0.214 99 L C 1.750 178.639 176.870 0.031 0.000 1.115 99 L CA 1.034 55.924 54.840 0.083 0.000 0.820 99 L CB -0.168 41.956 42.059 0.109 0.000 0.944 99 L HN 0.512 nan 8.230 nan 0.000 0.452 100 G N -1.348 107.462 108.800 0.017 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 0.188 175.086 174.900 -0.003 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 1.278 121.676 120.400 -0.002 0.000 2.551 101 D HA 0.353 4.993 4.640 0.000 0.000 0.223 101 D C 1.879 178.168 176.300 -0.017 0.000 1.144 101 D CA -0.128 53.866 54.000 -0.009 0.000 1.025 101 D CB -0.094 40.700 40.800 -0.011 0.000 1.085 101 D HN 0.357 nan 8.370 nan 0.000 0.506 102 L N 1.112 122.326 121.223 -0.016 0.000 2.131 102 L HA -0.074 4.266 4.340 0.000 0.000 0.206 102 L C 1.942 178.799 176.870 -0.021 0.000 1.087 102 L CA 0.588 55.415 54.840 -0.021 0.000 0.767 102 L CB 0.059 42.108 42.059 -0.017 0.000 0.917 102 L HN 0.193 nan 8.230 nan 0.000 0.441 103 D N 0.235 120.626 120.400 -0.016 0.000 2.123 103 D HA -0.239 4.401 4.640 0.000 0.000 0.196 103 D C 2.028 178.317 176.300 -0.018 0.000 0.992 103 D CA 1.315 55.307 54.000 -0.014 0.000 0.833 103 D CB 0.107 40.901 40.800 -0.010 0.000 0.954 103 D HN 0.264 nan 8.370 nan 0.000 0.455 104 K N 0.851 121.239 120.400 -0.019 0.000 2.062 104 K HA -0.094 4.226 4.320 0.000 0.000 0.205 104 K C 2.249 178.830 176.600 -0.032 0.000 1.051 104 K CA 0.683 56.956 56.287 -0.022 0.000 0.941 104 K CB -0.034 32.453 32.500 -0.022 0.000 0.719 104 K HN -0.143 nan 8.250 nan 0.000 0.440 105 S N 1.461 117.138 115.700 -0.038 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 1.576 59.744 58.200 -0.053 0.000 1.062 105 S CB -0.407 62.759 63.200 -0.056 0.000 0.931 105 S HN 0.461 nan 8.310 nan 0.000 0.440 106 L N 0.922 122.118 121.223 -0.045 0.000 2.079 106 L HA -0.128 4.212 4.340 0.000 0.000 0.210 106 L C 2.586 179.435 176.870 -0.034 0.000 1.081 106 L CA 2.160 56.976 54.840 -0.041 0.000 0.752 106 L CB -0.543 41.499 42.059 -0.028 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 1.892 178.478 176.600 -0.024 0.000 1.000 107 E CA 2.091 58.479 56.400 -0.020 0.000 0.803 107 E CB -0.006 29.684 29.700 -0.016 0.000 0.750 107 E HN 0.476 nan 8.360 nan 0.000 0.448 108 T N 0.387 114.923 114.554 -0.030 0.000 2.653 108 T HA -0.253 4.097 4.350 0.000 0.000 0.268 108 T C 2.001 176.681 174.700 -0.034 0.000 1.035 108 T CA 1.435 63.517 62.100 -0.030 0.000 1.154 108 T CB -0.588 68.256 68.868 -0.039 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 2.877 177.839 174.990 -0.046 0.000 1.228 109 C CA 0.502 59.484 59.018 -0.059 0.000 1.731 109 C CB -1.242 26.452 27.740 -0.077 0.000 2.042 109 C HN 0.418 nan 8.230 nan 0.000 0.468 110 V N 0.920 120.812 119.914 -0.035 0.000 2.332 110 V HA -0.271 3.849 4.120 0.000 0.000 0.248 110 V C 2.392 178.476 176.094 -0.017 0.000 1.055 110 V CA 2.343 64.628 62.300 -0.025 0.000 1.038 110 V CB -0.968 30.848 31.823 -0.012 0.000 0.651 110 V HN 0.654 nan 8.190 nan 0.000 0.450 111 E N 0.713 120.905 120.200 -0.014 0.000 2.097 111 E HA -0.235 4.115 4.350 0.000 0.000 0.196 111 E C 2.227 178.824 176.600 -0.005 0.000 1.000 111 E CA 1.736 58.133 56.400 -0.006 0.000 0.804 111 E CB -0.448 29.249 29.700 -0.005 0.000 0.740 111 E HN 0.604 nan 8.360 nan 0.000 0.454 112 G N 0.848 109.640 108.800 -0.013 0.000 2.396 112 G HA2 -0.156 3.804 3.960 0.000 0.000 0.214 112 G HA3 -0.156 3.804 3.960 0.000 0.000 0.214 112 G C 1.573 176.461 174.900 -0.019 0.000 1.166 112 G CA 0.525 45.618 45.100 -0.012 0.000 0.793 112 G HN 0.256 nan 8.290 nan 0.000 0.533 113 I N 1.033 121.580 120.570 -0.038 0.000 2.502 113 I HA -0.140 4.030 4.170 0.000 0.000 0.258 113 I C 1.103 177.223 176.117 0.006 0.000 1.172 113 I CA 1.082 62.350 61.300 -0.053 0.000 1.430 113 I CB -0.089 37.853 38.000 -0.098 0.000 1.086 113 I HN 0.057 nan 8.210 nan 0.000 0.440 114 D N 0.221 120.628 120.400 0.012 0.000 2.388 114 D HA 0.084 4.724 4.640 0.000 0.000 0.221 114 D C 0.136 176.453 176.300 0.027 0.000 1.133 114 D CA 0.016 54.034 54.000 0.030 0.000 0.831 114 D CB -0.247 40.568 40.800 0.025 0.000 0.962 114 D HN 0.245 nan 8.370 nan 0.000 0.502 115 N N 1.094 119.808 118.700 0.023 0.000 2.497 115 N HA -0.017 4.723 4.740 0.000 0.000 0.271 115 N C 0.728 176.258 175.510 0.033 0.000 1.142 115 N CA -0.328 52.737 53.050 0.024 0.000 0.965 115 N CB 1.008 39.506 38.487 0.020 0.000 1.077 115 N HN -0.045 nan 8.380 nan 0.000 0.462 116 D N 1.524 121.943 120.400 0.031 0.000 2.472 116 D HA -0.279 4.361 4.640 0.000 0.000 0.194 116 D C 0.317 176.641 176.300 0.040 0.000 1.023 116 D CA 1.613 55.633 54.000 0.033 0.000 0.869 116 D CB -0.318 40.499 40.800 0.029 0.000 0.997 116 D HN 0.753 nan 8.370 nan 0.000 0.463 117 E N 0.237 120.463 120.200 0.044 0.000 2.373 117 E HA 0.386 4.736 4.350 0.000 0.000 0.267 117 E C 0.041 176.678 176.600 0.061 0.000 1.032 117 E CA -0.163 56.269 56.400 0.054 0.000 0.889 117 E CB 1.251 30.987 29.700 0.060 0.000 0.984 117 E HN 0.119 nan 8.360 nan 0.000 0.425 118 A N 3.106 125.968 122.820 0.070 0.000 2.275 118 A HA -0.038 4.282 4.320 0.000 0.000 0.212 118 A C 0.806 178.444 177.584 0.090 0.000 1.201 118 A CA -0.115 51.971 52.037 0.082 0.000 0.843 118 A CB -0.245 18.806 19.000 0.086 0.000 0.873 118 A HN 0.787 nan 8.150 nan 0.000 0.492 119 E N 0.029 120.297 120.200 0.113 0.000 2.220 119 E HA 0.360 4.710 4.350 0.000 0.000 0.272 119 E C 1.145 177.865 176.600 0.200 0.000 1.099 119 E CA 0.542 57.060 56.400 0.197 0.000 0.907 119 E CB -0.145 29.682 29.700 0.211 0.000 1.022 119 E HN 0.575 nan 8.360 nan 0.000 0.428 120 G N 3.481 112.271 108.800 -0.016 0.000 2.234 120 G HA2 -0.332 3.628 3.960 0.000 0.000 0.235 120 G HA3 -0.332 3.628 3.960 0.000 0.000 0.235 120 G C 1.125 175.767 174.900 -0.429 0.000 0.997 120 G CA 0.406 45.006 45.100 -0.832 0.000 0.623 120 G HN 0.605 nan 8.290 nan 0.000 0.514 121 T N 1.612 116.071 114.554 -0.159 0.000 2.635 121 T HA -0.161 4.189 4.350 0.000 0.000 0.267 121 T C 2.633 177.258 174.700 -0.125 0.000 1.040 121 T CA 2.904 64.943 62.100 -0.101 0.000 1.156 121 T CB -0.659 68.217 68.868 0.013 0.000 0.863 121 T HN 0.665 nan 8.240 nan 0.000 0.430 122 T N 1.548 116.078 114.554 -0.040 0.000 2.788 122 T HA -0.094 4.256 4.350 0.000 0.000 0.268 122 T C 1.867 176.558 174.700 -0.015 0.000 1.044 122 T CA 1.199 63.289 62.100 -0.016 0.000 1.139 122 T CB -0.316 68.618 68.868 0.110 0.000 0.867 122 T HN 0.356 nan 8.240 nan 0.000 0.454 123 E N 0.919 121.097 120.200 -0.037 0.000 2.077 123 E HA 0.031 4.381 4.350 0.000 0.000 0.193 123 E C 2.083 178.819 176.600 0.227 0.000 0.989 123 E CA 0.553 56.999 56.400 0.077 0.000 0.800 123 E CB -0.481 29.102 29.700 -0.195 0.000 0.746 123 E HN 0.372 nan 8.360 nan 0.000 0.452 124 L N -0.097 121.169 121.223 0.072 0.000 2.005 124 L HA -0.159 4.181 4.340 0.000 0.000 0.207 124 L C 2.277 179.129 176.870 -0.031 0.000 1.072 124 L CA 0.794 55.672 54.840 0.063 0.000 0.744 124 L CB -0.356 41.679 42.059 -0.040 0.000 0.895 124 L HN 0.252 nan 8.230 nan 0.000 0.433 125 L N 0.115 121.267 121.223 -0.118 0.000 1.991 125 L HA -0.308 4.032 4.340 0.000 0.000 0.221 125 L C 2.435 179.295 176.870 -0.016 0.000 1.079 125 L CA 2.147 56.883 54.840 -0.172 0.000 0.778 125 L CB -0.777 41.042 42.059 -0.399 0.000 0.893 125 L HN 0.234 nan 8.230 nan 0.000 0.437 126 L N -0.894 120.370 121.223 0.069 0.000 1.978 126 L HA -0.249 4.091 4.340 0.000 0.000 0.218 126 L C 2.389 179.307 176.870 0.080 0.000 1.075 126 L CA 2.377 57.304 54.840 0.146 0.000 0.767 126 L CB -1.156 41.054 42.059 0.250 0.000 0.890 126 L HN 0.422 nan 8.230 nan 0.000 0.434 127 L N 0.057 121.306 121.223 0.043 0.000 2.051 127 L HA -0.213 4.127 4.340 0.000 0.000 0.214 127 L C 2.512 179.315 176.870 -0.113 0.000 1.076 127 L CA 2.260 57.033 54.840 -0.112 0.000 0.758 127 L CB -1.256 40.557 42.059 -0.411 0.000 0.890 127 L HN 0.428 nan 8.230 nan 0.000 0.433 128 A N -0.547 122.223 122.820 -0.083 0.000 1.858 128 A HA -0.207 4.113 4.320 0.000 0.000 0.216 128 A C 2.139 179.705 177.584 -0.031 0.000 1.190 128 A CA 2.125 54.124 52.037 -0.063 0.000 0.617 128 A CB -0.897 18.071 19.000 -0.054 0.000 0.827 128 A HN 0.408 nan 8.150 nan 0.000 0.443 129 I N 0.509 121.082 120.570 0.005 0.000 2.248 129 I HA -0.266 3.904 4.170 0.000 0.000 0.248 129 I C 2.406 178.514 176.117 -0.016 0.000 1.107 129 I CA 1.725 63.041 61.300 0.027 0.000 1.373 129 I CB -0.589 37.454 38.000 0.072 0.000 1.055 129 I HN 0.441 nan 8.210 nan 0.000 0.418 130 E N -0.236 119.928 120.200 -0.061 0.000 2.015 130 E HA -0.157 4.193 4.350 0.000 0.000 0.191 130 E C 2.425 178.966 176.600 -0.099 0.000 0.991 130 E CA 1.359 57.672 56.400 -0.145 0.000 0.802 130 E CB -0.413 29.149 29.700 -0.230 0.000 0.759 130 E HN 0.238 nan 8.360 nan 0.000 0.447 131 V N 1.663 121.524 119.914 -0.088 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 -0.044 0.000 1.060 131 V CA 2.010 64.268 62.300 -0.070 0.000 1.042 131 V CB -0.705 31.070 31.823 -0.079 0.000 0.650 131 V HN 0.342 nan 8.190 nan 0.000 0.450 132 A N -0.401 122.399 122.820 -0.034 0.000 1.851 132 A HA -0.218 4.102 4.320 0.000 0.000 0.216 132 A C 2.152 179.729 177.584 -0.012 0.000 1.195 132 A CA 2.155 54.182 52.037 -0.015 0.000 0.622 132 A CB -0.669 18.331 19.000 0.000 0.000 0.831 132 A HN 0.510 nan 8.150 nan 0.000 0.444 133 L N -0.630 120.586 121.223 -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 0.766 55.603 54.840 -0.005 0.000 0.757 133 L CB -0.494 41.569 42.059 0.005 0.000 0.899 133 L HN 0.392 nan 8.230 nan 0.000 0.434 134 L N -0.093 121.119 121.223 -0.019 0.000 2.083 134 L HA -0.218 4.122 4.340 0.000 0.000 0.209 134 L C 2.005 178.874 176.870 -0.002 0.000 1.083 134 L CA 1.279 56.112 54.840 -0.011 0.000 0.752 134 L CB -0.335 41.709 42.059 -0.025 0.000 0.899 134 L HN 0.372 nan 8.230 nan 0.000 0.433 135 N N -0.184 118.512 118.700 -0.007 0.000 2.336 135 N HA -0.086 4.654 4.740 0.000 0.000 0.189 135 N C 0.365 175.874 175.510 -0.002 0.000 1.113 135 N CA 0.215 53.263 53.050 -0.004 0.000 0.858 135 N CB 0.182 38.664 38.487 -0.008 0.000 0.970 135 N HN 0.175 nan 8.380 nan 0.000 0.471 136 N N -0.597 118.102 118.700 -0.003 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 0.518 53.564 53.050 -0.006 0.000 0.918 136 N CB -1.892 36.589 38.487 -0.009 0.000 1.109 136 N HN 0.449 nan 8.380 nan 0.000 0.567 137 N N 1.050 119.749 118.700 -0.001 0.000 3.243 137 N HA 0.153 4.893 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 -0.191 52.861 53.050 0.004 0.000 1.204 137 N CB 0.350 38.841 38.487 0.005 0.000 1.483 137 N HN 0.088 nan 8.380 nan 0.000 0.553 138 V N -0.764 119.154 119.914 0.008 0.000 2.317 138 V HA -0.356 3.764 4.120 0.000 0.000 0.251 138 V C 2.261 178.371 176.094 0.026 0.000 1.065 138 V CA 2.122 64.430 62.300 0.014 0.000 1.049 138 V CB -1.036 30.789 31.823 0.004 0.000 0.651 138 V HN 0.570 nan 8.190 nan 0.000 0.450 139 S N 0.638 116.352 115.700 0.023 0.000 2.359 139 S HA -0.294 4.176 4.470 0.000 0.000 0.223 139 S C 1.933 176.558 174.600 0.041 0.000 1.039 139 S CA 2.204 60.422 58.200 0.030 0.000 1.042 139 S CB -1.264 61.949 63.200 0.021 0.000 0.915 139 S HN 0.634 nan 8.310 nan 0.000 0.439 140 T N 2.871 117.446 114.554 0.035 0.000 2.701 140 T HA 0.088 4.438 4.350 0.000 0.000 0.263 140 T C 2.313 177.048 174.700 0.059 0.000 1.040 140 T CA 1.317 63.441 62.100 0.040 0.000 1.147 140 T CB -0.975 67.908 68.868 0.026 0.000 0.865 140 T HN 0.587 nan 8.240 nan 0.000 0.426 141 A N 1.756 124.607 122.820 0.052 0.000 1.903 141 A HA -0.209 4.111 4.320 0.000 0.000 0.219 141 A C 2.589 180.247 177.584 0.123 0.000 1.191 141 A CA 2.460 54.538 52.037 0.068 0.000 0.638 141 A CB -1.160 17.866 19.000 0.042 0.000 0.823 141 A HN 0.472 nan 8.150 nan 0.000 0.451 142 S N -0.576 115.192 115.700 0.113 0.000 2.349 142 S HA -0.157 4.313 4.470 0.000 0.000 0.216 142 S C 2.076 176.795 174.600 0.198 0.000 1.033 142 S CA 1.829 60.133 58.200 0.173 0.000 1.021 142 S CB -1.017 62.255 63.200 0.120 0.000 0.968 142 S HN 0.705 nan 8.310 nan 0.000 0.426 143 T N 3.266 117.894 114.554 0.123 0.000 2.624 143 T HA -0.181 4.169 4.350 0.000 0.000 0.266 143 T C 1.723 176.486 174.700 0.106 0.000 1.050 143 T CA 1.633 63.790 62.100 0.096 0.000 1.163 143 T CB -0.615 68.292 68.868 0.064 0.000 0.861 143 T HN 0.164 nan 8.240 nan 0.000 0.443 144 I N 0.266 120.904 120.570 0.113 0.000 2.163 144 I HA -0.113 4.057 4.170 0.000 0.000 0.243 144 I C 2.125 178.336 176.117 0.157 0.000 1.085 144 I CA 1.381 62.745 61.300 0.107 0.000 1.347 144 I CB -1.251 36.799 38.000 0.083 0.000 1.044 144 I HN 0.203 nan 8.210 nan 0.000 0.408 145 F N 2.343 122.333 119.950 0.067 0.000 2.031 145 F HA -0.236 4.291 4.527 -0.000 0.000 0.295 145 F C 2.400 178.275 175.800 0.124 0.000 1.133 145 F CA 1.831 59.892 58.000 0.101 0.000 1.188 145 F CB -0.547 38.502 39.000 0.082 0.000 0.974 145 F HN 0.112 nan 8.300 nan 0.000 0.473 146 D N 0.532 120.979 120.400 0.080 0.000 2.177 146 D HA -0.292 4.348 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 1.887 55.862 54.000 -0.040 0.000 0.845 146 D CB -0.984 39.862 40.800 0.078 0.000 0.960 146 D HN 0.346 nan 8.370 nan 0.000 0.447 147 N N -0.320 118.375 118.700 -0.009 0.000 2.417 147 N HA -0.186 4.554 4.740 0.000 0.000 0.187 147 N C 1.608 177.125 175.510 0.012 0.000 1.027 147 N CA 0.511 53.563 53.050 0.002 0.000 0.891 147 N CB -0.149 38.359 38.487 0.036 0.000 0.956 147 N HN 0.394 nan 8.380 nan 0.000 0.442 148 Y N 0.886 121.095 120.300 -0.152 0.000 2.436 148 Y HA 0.073 4.623 4.550 -0.000 0.000 0.288 148 Y C 2.162 177.941 175.900 -0.201 0.000 1.112 148 Y CA 0.789 58.802 58.100 -0.145 0.000 1.220 148 Y CB -0.174 38.212 38.460 -0.124 0.000 1.073 148 Y HN -0.125 nan 8.280 nan 0.000 0.552 149 T N 0.994 115.350 114.554 -0.331 0.000 2.559 149 T HA -0.173 4.177 4.350 0.000 0.000 0.251 149 T C 1.494 176.031 174.700 -0.271 0.000 1.122 149 T CA 1.460 63.323 62.100 -0.394 0.000 1.231 149 T CB -0.556 68.002 68.868 -0.517 0.000 0.881 149 T HN 0.331 nan 8.240 nan 0.000 0.397 150 N N 1.663 120.248 118.700 -0.191 0.000 2.484 150 N HA -0.122 4.618 4.740 0.000 0.000 0.193 150 N C 1.636 177.068 175.510 -0.129 0.000 1.033 150 N CA 0.941 53.917 53.050 -0.123 0.000 0.906 150 N CB -0.328 38.112 38.487 -0.079 0.000 0.947 150 N HN 0.438 nan 8.380 nan 0.000 0.448 151 A N 1.685 124.399 122.820 -0.175 0.000 1.833 151 A HA 0.021 4.341 4.320 0.000 0.000 0.215 151 A C 1.101 178.566 177.584 -0.198 0.000 1.275 151 A CA 0.477 52.412 52.037 -0.171 0.000 0.602 151 A CB -0.322 18.562 19.000 -0.192 0.000 0.929 151 A HN 0.117 nan 8.150 nan 0.000 0.462 152 I N 1.882 122.263 120.570 -0.315 0.000 2.532 152 I HA 0.027 4.197 4.170 0.000 0.000 0.302 152 I C -0.248 175.752 176.117 -0.195 0.000 1.176 152 I CA 0.476 61.615 61.300 -0.267 0.000 1.975 152 I CB -1.554 36.219 38.000 -0.378 0.000 1.536 152 I HN 0.446 nan 8.210 nan 0.000 0.919 153 E N 1.363 121.482 120.200 -0.135 0.000 2.335 153 E HA 0.050 4.400 4.350 0.000 0.000 0.191 153 E C -0.013 176.546 176.600 -0.068 0.000 1.077 153 E CA -0.026 56.317 56.400 -0.095 0.000 1.010 153 E CB -0.135 29.520 29.700 -0.076 0.000 1.141 153 E HN 0.363 nan 8.360 nan 0.000 0.452 154 D N 1.210 121.567 120.400 -0.071 0.000 2.881 154 D HA -0.007 4.633 4.640 0.000 0.000 0.240 154 D C -0.275 176.002 176.300 -0.039 0.000 1.249 154 D CA -0.064 53.907 54.000 -0.049 0.000 0.839 154 D CB -0.031 40.740 40.800 -0.047 0.000 1.042 154 D HN -0.022 nan 8.370 nan 0.000 0.475 155 T N 0.009 114.540 114.554 -0.037 0.000 3.479 155 T HA -0.164 4.186 4.350 0.000 0.000 0.396 155 T C 1.396 176.085 174.700 -0.018 0.000 0.768 155 T CA 0.071 62.156 62.100 -0.025 0.000 1.954 155 T CB -1.197 67.660 68.868 -0.019 0.000 1.731 155 T HN 0.196 nan 8.240 nan 0.000 0.661 156 V N 0.596 120.495 119.914 -0.024 0.000 3.461 156 V HA -0.065 4.055 4.120 0.000 0.000 0.267 156 V C 2.045 178.150 176.094 0.019 0.000 1.186 156 V CA 1.387 63.682 62.300 -0.008 0.000 1.154 156 V CB -0.108 31.702 31.823 -0.022 0.000 0.802 156 V HN 0.914 nan 8.190 nan 0.000 0.474 157 S N 0.872 116.583 115.700 0.018 0.000 2.988 157 S HA -0.046 4.424 4.470 0.000 0.000 0.237 157 S C 1.933 176.568 174.600 0.058 0.000 0.989 157 S CA 0.528 58.758 58.200 0.049 0.000 1.054 157 S CB -0.774 62.453 63.200 0.044 0.000 0.818 157 S HN 0.583 nan 8.310 nan 0.000 0.526 158 G N 2.370 111.196 108.800 0.045 0.000 2.631 158 G HA2 -0.191 3.769 3.960 0.000 0.000 0.221 158 G HA3 -0.191 3.769 3.960 0.000 0.000 0.221 158 G C 0.864 175.807 174.900 0.072 0.000 1.095 158 G CA 1.259 46.379 45.100 0.033 0.000 0.727 158 G HN 0.849 nan 8.290 nan 0.000 0.587 159 D N -3.047 117.445 120.400 0.155 0.000 1.779 159 D HA -0.141 4.499 4.640 0.000 0.000 0.814 159 D C 1.164 177.622 176.300 0.263 0.000 0.417 159 D CA 0.144 54.350 54.000 0.344 0.000 1.336 159 D CB -1.341 39.736 40.800 0.461 0.000 1.059 159 D HN 0.159 nan 8.370 nan 0.000 0.370 160 N N 1.652 120.450 118.700 0.163 0.000 2.430 160 N HA -0.115 4.625 4.740 0.000 0.000 0.186 160 N C 0.932 176.504 175.510 0.103 0.000 1.032 160 N CA 0.891 54.005 53.050 0.106 0.000 0.893 160 N CB 0.074 38.633 38.487 0.119 0.000 0.957 160 N HN 0.634 nan 8.380 nan 0.000 0.442 164 L N 1.391 122.667 121.223 0.089 0.000 2.017 164 L HA -0.117 4.223 4.340 0.000 0.000 0.208 164 L C 1.764 178.721 176.870 0.145 0.000 1.073 164 L CA 2.472 57.432 54.840 0.200 0.000 0.745 164 L CB -0.682 41.513 42.059 0.225 0.000 0.894 164 L HN 0.313 nan 8.230 nan 0.000 0.432 165 N N -1.264 117.467 118.700 0.051 0.000 2.244 165 N HA -0.198 4.542 4.740 0.000 0.000 0.183 165 N C 1.633 177.005 175.510 -0.230 0.000 1.016 165 N CA 1.028 54.008 53.050 -0.117 0.000 0.866 165 N CB -0.224 38.190 38.487 -0.121 0.000 0.980 165 N HN 0.189 nan 8.380 nan 0.000 0.430 166 L N 1.259 122.455 121.223 -0.046 0.000 1.989 166 L HA -0.110 4.230 4.340 0.000 0.000 0.211 166 L C 2.141 179.024 176.870 0.021 0.000 1.071 166 L CA 1.577 56.413 54.840 -0.006 0.000 0.749 166 L CB -1.039 41.129 42.059 0.181 0.000 0.890 166 L HN 0.162 nan 8.230 nan 0.000 0.431 167 A N -0.658 122.238 122.820 0.128 0.000 1.849 167 A HA -0.332 3.988 4.320 0.000 0.000 0.217 167 A C 2.299 179.829 177.584 -0.090 0.000 1.202 167 A CA 2.081 54.205 52.037 0.145 0.000 0.629 167 A CB -1.075 18.003 19.000 0.129 0.000 0.834 167 A HN 0.633 nan 8.150 nan 0.000 0.447 168 E N -0.263 119.733 120.200 -0.340 0.000 2.108 168 E HA -0.274 4.076 4.350 0.000 0.000 0.203 168 E C 2.167 178.621 176.600 -0.244 0.000 1.022 168 E CA 1.806 57.908 56.400 -0.496 0.000 0.823 168 E CB -0.291 29.188 29.700 -0.368 0.000 0.744 168 E HN 0.555 nan 8.360 nan 0.000 0.456 169 S N -0.696 114.852 115.700 -0.253 0.000 2.377 169 S HA -0.247 4.223 4.470 0.000 0.000 0.224 169 S C 1.860 176.498 174.600 0.063 0.000 1.042 169 S CA 1.843 59.936 58.200 -0.179 0.000 1.086 169 S CB -0.762 62.241 63.200 -0.329 0.000 0.995 169 S HN 0.555 nan 8.310 nan 0.000 0.428 170 Y N 1.298 121.663 120.300 0.109 0.000 2.193 170 Y HA -0.154 4.396 4.550 -0.000 0.000 0.285 170 Y C 2.315 178.302 175.900 0.144 0.000 1.166 170 Y CA 1.522 59.731 58.100 0.182 0.000 1.181 170 Y CB -0.321 38.224 38.460 0.141 0.000 0.976 170 Y HN 0.308 nan 8.280 nan 0.000 0.520 171 I N 0.011 120.686 120.570 0.175 0.000 2.133 171 I HA -0.307 3.863 4.170 0.000 0.000 0.238 171 I C 2.288 178.451 176.117 0.076 0.000 1.074 171 I CA 1.461 62.795 61.300 0.056 0.000 1.342 171 I CB -0.465 37.472 38.000 -0.104 0.000 1.053 171 I HN 0.131 nan 8.210 nan 0.000 0.404 172 K N 0.186 120.624 120.400 0.064 0.000 2.160 172 K HA -0.245 4.075 4.320 0.000 0.000 0.206 172 K C 2.098 178.806 176.600 0.179 0.000 1.047 172 K CA 1.623 57.967 56.287 0.093 0.000 0.930 172 K CB -0.283 32.265 32.500 0.081 0.000 0.720 172 K HN 0.173 nan 8.250 nan 0.000 0.450 173 F N 1.254 121.241 119.950 0.061 0.000 2.146 173 F HA -0.118 4.409 4.527 0.000 0.000 0.298 173 F C 2.060 177.889 175.800 0.048 0.000 1.096 173 F CA 1.154 59.189 58.000 0.059 0.000 1.275 173 F CB -0.524 38.532 39.000 0.094 0.000 1.008 173 F HN -0.048 nan 8.300 nan 0.000 0.480 174 A N -0.581 122.200 122.820 -0.064 0.000 1.872 174 A HA -0.102 4.218 4.320 0.000 0.000 0.214 174 A C 2.186 179.693 177.584 -0.128 0.000 1.187 174 A CA 1.992 53.913 52.037 -0.194 0.000 0.614 174 A CB -1.405 17.557 19.000 -0.064 0.000 0.826 174 A HN 0.380 nan 8.150 nan 0.000 0.442 175 T N -0.114 114.415 114.554 -0.040 0.000 2.803 175 T HA -0.144 4.206 4.350 0.000 0.000 0.269 175 T C 1.155 175.840 174.700 -0.025 0.000 1.052 175 T CA 1.343 63.431 62.100 -0.020 0.000 1.136 175 T CB -0.333 68.542 68.868 0.011 0.000 0.864 175 T HN 0.605 nan 8.240 nan 0.000 0.467 176 N N 0.610 119.298 118.700 -0.021 0.000 2.948 176 N HA -0.150 4.590 4.740 0.000 0.000 0.239 176 N C -0.139 175.393 175.510 0.036 0.000 0.954 176 N CA 0.900 53.947 53.050 -0.005 0.000 0.941 176 N CB -0.911 37.553 38.487 -0.038 0.000 1.101 176 N HN 0.707 nan 8.380 nan 0.000 0.579 177 K N 1.526 121.954 120.400 0.046 0.000 2.297 177 K HA 0.282 4.602 4.320 0.000 0.000 0.286 177 K C 0.107 176.757 176.600 0.084 0.000 1.053 177 K CA -0.013 56.308 56.287 0.057 0.000 0.940 177 K CB 0.712 33.240 32.500 0.047 0.000 1.019 177 K HN 0.129 nan 8.250 nan 0.000 0.475 178 E N 0.930 121.185 120.200 0.093 0.000 2.637 178 E HA -0.270 4.080 4.350 0.000 0.000 0.265 178 E C 0.548 177.240 176.600 0.155 0.000 1.073 178 E CA 0.921 57.397 56.400 0.125 0.000 0.778 178 E CB -1.477 28.300 29.700 0.128 0.000 1.362 178 E HN 0.977 nan 8.360 nan 0.000 0.413 179 T N -1.309 113.321 114.554 0.127 0.000 2.708 179 T HA -0.103 4.247 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 1.922 64.093 62.100 0.119 0.000 1.146 179 T CB 0.041 68.957 68.868 0.080 0.000 0.865 179 T HN 0.423 nan 8.240 nan 0.000 0.435 180 A N 0.631 123.536 122.820 0.141 0.000 1.872 180 A HA 0.148 4.468 4.320 0.000 0.000 0.214 180 A C 2.256 180.023 177.584 0.305 0.000 1.187 180 A CA 1.778 53.936 52.037 0.201 0.000 0.614 180 A CB -1.062 18.034 19.000 0.159 0.000 0.826 180 A HN 0.589 nan 8.150 nan 0.000 0.442 181 T N -0.924 113.796 114.554 0.277 0.000 5.766 181 T HA 0.023 4.373 4.350 0.000 0.000 0.333 181 T C 1.902 176.898 174.700 0.494 0.000 0.879 181 T CA 0.770 63.090 62.100 0.367 0.000 1.262 181 T CB -0.591 68.417 68.868 0.232 0.000 1.367 181 T HN 0.394 nan 8.240 nan 0.000 0.321 182 S N 1.033 116.953 115.700 0.368 0.000 2.400 182 S HA -0.255 4.215 4.470 0.000 0.000 0.234 182 S C 1.967 176.785 174.600 0.364 0.000 1.049 182 S CA 2.070 60.474 58.200 0.341 0.000 1.039 182 S CB -0.795 62.508 63.200 0.170 0.000 0.856 182 S HN 0.530 nan 8.310 nan 0.000 0.465 183 N N -0.154 118.731 118.700 0.309 0.000 2.396 183 N HA 0.042 4.782 4.740 0.000 0.000 0.180 183 N C 1.358 177.135 175.510 0.445 0.000 1.028 183 N CA 1.136 54.378 53.050 0.321 0.000 0.893 183 N CB -0.409 38.225 38.487 0.246 0.000 0.967 183 N HN 0.690 nan 8.380 nan 0.000 0.440 184 F N -0.745 119.294 119.950 0.147 0.000 2.219 184 F HA -0.132 4.395 4.527 -0.000 0.000 0.294 184 F C 1.265 177.020 175.800 -0.075 0.000 1.086 184 F CA 0.472 58.456 58.000 -0.028 0.000 1.330 184 F CB -0.092 38.779 39.000 -0.216 0.000 1.047 184 F HN 0.023 nan 8.300 nan 0.000 0.495 185 Y N -0.492 119.912 120.300 0.174 0.000 2.256 185 Y HA -0.311 4.239 4.550 -0.000 0.000 0.288 185 Y C 2.240 178.205 175.900 0.109 0.000 1.155 185 Y CA 2.001 60.109 58.100 0.013 0.000 1.203 185 Y CB -1.100 37.358 38.460 -0.003 0.000 0.980 185 Y HN 0.241 nan 8.280 nan 0.000 0.530 186 Y N -0.491 119.925 120.300 0.193 0.000 2.049 186 Y HA -0.376 4.174 4.550 0.000 0.000 0.277 186 Y C 2.094 177.956 175.900 -0.063 0.000 1.143 186 Y CA 1.566 59.686 58.100 0.033 0.000 1.115 186 Y CB -1.215 37.215 38.460 -0.051 0.000 0.975 186 Y HN 0.125 nan 8.280 nan 0.000 0.487 187 Y N 0.637 120.902 120.300 -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 -0.185 0.000 1.148 187 Y CB -0.637 37.786 38.460 -0.061 0.000 0.981 187 Y HN 0.198 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 2.098 58.558 56.400 0.099 0.000 0.860 188 E CB -0.281 29.355 29.700 -0.107 0.000 0.776 188 E HN 0.595 nan 8.360 nan 0.000 0.467 189 E N 0.442 120.639 120.200 -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 1.807 58.203 56.400 -0.005 0.000 0.835 189 E CB -0.368 29.338 29.700 0.009 0.000 0.764 189 E HN 0.236 nan 8.360 nan 0.000 0.457 190 L N 0.971 122.124 121.223 -0.118 0.000 2.085 190 L HA -0.313 4.027 4.340 0.000 0.000 0.218 190 L C 2.904 179.835 176.870 0.102 0.000 1.080 190 L CA 1.897 56.704 54.840 -0.055 0.000 0.776 190 L CB -1.052 40.773 42.059 -0.390 0.000 0.891 190 L HN 0.381 nan 8.230 nan 0.000 0.437 191 S N -0.594 115.133 115.700 0.045 0.000 2.355 191 S HA -0.228 4.242 4.470 0.000 0.000 0.222 191 S C 1.833 176.479 174.600 0.077 0.000 1.031 191 S CA 0.993 59.239 58.200 0.076 0.000 0.993 191 S CB -0.485 62.754 63.200 0.065 0.000 0.859 191 S HN 0.500 nan 8.310 nan 0.000 0.453 192 Q N 0.699 120.526 119.800 0.043 0.000 2.124 192 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 192 Q C 2.175 178.150 176.000 -0.042 0.000 0.977 192 Q CA 1.815 57.622 55.803 0.008 0.000 0.850 192 Q CB -0.713 28.025 28.738 -0.000 0.000 0.901 192 Q HN 0.673 nan 8.270 nan 0.000 0.429 193 T N -0.132 114.389 114.554 -0.054 0.000 2.985 193 T HA 0.011 4.361 4.350 0.000 0.000 0.266 193 T C -0.059 174.237 174.700 -0.672 0.000 1.076 193 T CA 0.691 62.592 62.100 -0.331 0.000 1.135 193 T CB 0.098 68.766 68.868 -0.333 0.000 0.890 193 T HN 0.073 nan 8.240 nan 0.000 0.480 194 F N 1.958 121.905 119.950 -0.004 0.000 3.094 194 F HA 0.314 4.841 4.527 0.000 0.000 0.385 194 F C -2.757 173.062 175.800 0.031 0.000 1.231 194 F CA -3.072 54.932 58.000 0.006 0.000 1.207 194 F CB 1.149 40.135 39.000 -0.023 0.000 1.703 194 F HN -0.206 nan 8.300 nan 0.000 0.610 195 P HA 0.184 nan 4.420 nan 0.000 0.268 195 P C -0.422 177.069 177.300 0.320 0.000 1.282 195 P CA 0.389 63.643 63.100 0.256 0.000 0.880 195 P CB 0.986 32.853 31.700 0.279 0.000 0.971 196 T N 0.264 114.942 114.554 0.205 0.000 2.754 196 T HA 0.272 4.622 4.350 0.000 0.000 0.296 196 T C 0.315 174.985 174.700 -0.051 0.000 1.205 196 T CA -0.529 61.677 62.100 0.176 0.000 1.009 196 T CB 0.459 69.370 68.868 0.071 0.000 1.368 196 T HN 0.175 nan 8.240 nan 0.000 0.509 197 W N 0.777 121.927 121.300 -0.251 0.000 2.379 197 W HA 0.184 4.844 4.660 -0.000 0.000 0.307 197 W C 2.661 178.862 176.519 -0.530 0.000 1.200 197 W CA 0.889 57.969 57.345 -0.442 0.000 1.297 197 W CB -0.276 28.877 29.460 -0.511 0.000 1.140 197 W HN 0.748 nan 8.180 nan 0.000 0.507 198 K N 0.010 120.161 120.400 -0.414 0.000 2.077 198 K HA -0.276 4.044 4.320 0.000 0.000 0.213 198 K C 1.853 178.387 176.600 -0.111 0.000 1.051 198 K CA 2.819 58.909 56.287 -0.328 0.000 0.929 198 K CB -0.456 31.951 32.500 -0.156 0.000 0.715 198 K HN 0.287 nan 8.250 nan 0.000 0.451 199 T N -1.722 112.786 114.554 -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 0.821 62.918 62.100 -0.005 0.000 1.141 199 T CB -0.252 68.625 68.868 0.016 0.000 0.873 199 T HN 0.168 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 2.082 177.984 176.000 -0.162 0.000 0.974 200 Q CA 0.883 56.575 55.803 -0.185 0.000 0.840 200 Q CB -0.667 27.810 28.738 -0.436 0.000 0.898 200 Q HN 0.316 nan 8.270 nan 0.000 0.430 201 L N -0.376 120.757 121.223 -0.149 0.000 2.083 201 L HA -0.033 4.307 4.340 0.000 0.000 0.209 201 L C 2.026 178.815 176.870 -0.135 0.000 1.083 201 L CA 2.102 56.899 54.840 -0.073 0.000 0.752 201 L CB -1.475 40.598 42.059 0.023 0.000 0.899 201 L HN 0.376 nan 8.230 nan 0.000 0.433 202 G N -0.654 108.054 108.800 -0.152 0.000 2.480 202 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 202 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 202 G C 1.623 176.206 174.900 -0.528 0.000 1.200 202 G CA 0.905 45.773 45.100 -0.386 0.000 0.782 202 G HN 0.346 nan 8.290 nan 0.000 0.554 203 L N 0.483 121.554 121.223 -0.252 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 2.002 56.713 54.840 -0.216 0.000 0.760 203 L CB -0.916 41.125 42.059 -0.029 0.000 0.889 203 L HN 0.231 nan 8.230 nan 0.000 0.433 204 L N 0.137 121.270 121.223 -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 -1.316 40.686 42.059 -0.095 0.000 0.889 204 L HN 0.440 nan 8.230 nan 0.000 0.433 205 N N -0.353 118.205 118.700 -0.236 0.000 2.058 205 N HA -0.162 4.578 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 1.573 54.484 53.050 -0.232 0.000 0.848 205 N CB -0.412 37.834 38.487 -0.401 0.000 1.021 205 N HN 0.263 nan 8.380 nan 0.000 0.422 206 L N 1.375 122.327 121.223 -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 -0.616 118.244 119.070 -0.350 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 1.050 56.926 56.048 -0.286 0.000 1.338 207 H CB -0.215 29.415 29.762 -0.220 0.000 1.389 207 H HN 0.222 nan 8.280 nan 0.000 0.503 208 L N 0.766 121.986 121.223 -0.004 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 1.148 55.986 54.840 -0.004 0.000 0.754 208 L CB -0.391 41.666 42.059 -0.003 0.000 0.893 208 L HN 0.247 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 -0.319 4.021 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 1.873 57.684 55.803 0.014 0.000 0.857 209 Q CB -0.326 28.415 28.738 0.006 0.000 0.926 209 Q HN 0.554 nan 8.270 nan 0.000 0.415 210 Q N 0.014 119.783 119.800 -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 -0.026 55.762 55.803 -0.026 0.000 0.957 210 Q CB 0.101 28.802 28.738 -0.061 0.000 1.002 210 Q HN 0.173 nan 8.270 nan 0.000 0.502 211 R N -1.262 119.240 120.500 0.003 0.000 4.024 211 R HA -0.198 4.142 4.340 0.000 0.000 0.391 211 R C -0.745 175.557 176.300 0.003 0.000 1.157 211 R CA 1.202 57.305 56.100 0.005 0.000 1.215 211 R CB -1.942 28.362 30.300 0.007 0.000 1.738 211 R HN 0.304 nan 8.270 nan 0.000 0.566 212 N N 1.354 120.062 118.700 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 0.593 53.642 53.050 -0.001 0.000 1.158 212 N CB -0.328 38.185 38.487 0.042 0.000 1.455 212 N HN 0.537 nan 8.380 nan 0.000 0.524 213 I N -1.392 119.153 120.570 -0.040 0.000 2.335 213 I HA -0.232 3.938 4.170 0.000 0.000 0.251 213 I C 1.818 177.887 176.117 -0.080 0.000 1.129 213 I CA 1.028 62.296 61.300 -0.054 0.000 1.402 213 I CB -0.220 37.757 38.000 -0.037 0.000 1.069 213 I HN 0.165 nan 8.210 nan 0.000 0.424 214 A N 1.793 124.567 122.820 -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 2.555 54.541 52.037 -0.085 0.000 0.645 214 A CB -1.076 17.885 19.000 -0.066 0.000 0.842 214 A HN 0.558 nan 8.150 nan 0.000 0.451 215 E N -0.175 119.889 120.200 -0.227 0.000 2.097 215 E HA -0.099 4.251 4.350 0.000 0.000 0.196 215 E C 2.217 178.574 176.600 -0.405 0.000 1.000 215 E CA 1.501 57.656 56.400 -0.408 0.000 0.804 215 E CB -0.525 28.680 29.700 -0.824 0.000 0.740 215 E HN 0.603 nan 8.360 nan 0.000 0.454 216 A N 0.673 123.306 122.820 -0.311 0.000 1.865 216 A HA -0.326 3.994 4.320 0.000 0.000 0.217 216 A C 2.213 179.723 177.584 -0.124 0.000 1.191 216 A CA 1.982 53.923 52.037 -0.160 0.000 0.623 216 A CB -0.748 18.201 19.000 -0.085 0.000 0.826 216 A HN 0.222 nan 8.150 nan 0.000 0.444 217 Q N -0.107 119.627 119.800 -0.110 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 -0.070 0.000 0.996 217 Q CA 2.636 58.391 55.803 -0.080 0.000 0.859 217 Q CB -1.281 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 0.743 109.493 108.800 -0.084 0.000 2.491 218 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 218 G HA3 -0.245 3.715 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 1.036 46.098 45.100 -0.064 0.000 0.774 218 G HN 0.419 nan 8.290 nan 0.000 0.562 219 I N 1.231 121.757 120.570 -0.073 0.000 2.399 219 I HA -0.144 4.026 4.170 0.000 0.000 0.254 219 I C 2.818 178.904 176.117 -0.052 0.000 1.146 219 I CA 0.839 62.102 61.300 -0.061 0.000 1.412 219 I CB -0.893 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 0.380 120.274 119.914 -0.034 0.000 2.379 220 V HA -0.136 3.984 4.120 0.000 0.000 0.243 220 V C 2.247 178.390 176.094 0.082 0.000 1.035 220 V CA 1.100 63.416 62.300 0.026 0.000 1.035 220 V CB -0.764 31.031 31.823 -0.048 0.000 0.673 220 V HN 0.352 nan 8.190 nan 0.000 0.457 221 E N 0.439 120.661 120.200 0.037 0.000 2.204 221 E HA -0.190 4.160 4.350 0.000 0.000 0.195 221 E C 2.176 178.810 176.600 0.056 0.000 0.990 221 E CA 1.187 57.617 56.400 0.050 0.000 0.821 221 E CB -0.142 29.572 29.700 0.024 0.000 0.750 221 E HN 0.535 nan 8.360 nan 0.000 0.477 222 L N 0.708 121.953 121.223 0.036 0.000 2.072 222 L HA -0.112 4.228 4.340 0.000 0.000 0.205 222 L C 2.229 179.144 176.870 0.075 0.000 1.079 222 L CA 0.841 55.718 54.840 0.062 0.000 0.752 222 L CB 0.009 42.089 42.059 0.034 0.000 0.906 222 L HN 0.165 nan 8.230 nan 0.000 0.436 223 L N -0.472 120.697 121.223 -0.089 0.000 2.465 223 L HA -0.161 4.179 4.340 0.000 0.000 0.224 223 L C 2.084 178.855 176.870 -0.165 0.000 1.145 223 L CA 0.543 55.152 54.840 -0.385 0.000 0.834 223 L CB 0.048 41.822 42.059 -0.475 0.000 0.944 223 L HN 0.347 nan 8.230 nan 0.000 0.451 224 L N -2.052 119.198 121.223 0.046 0.000 2.416 224 L HA 0.057 4.397 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 -0.176 54.722 54.840 0.097 0.000 0.840 224 L CB -0.012 42.126 42.059 0.131 0.000 0.981 224 L HN 0.034 nan 8.230 nan 0.000 0.462 225 S N 0.378 116.151 115.700 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 -0.169 58.106 58.200 0.124 0.000 1.055 225 S CB 0.293 63.576 63.200 0.138 0.000 0.819 225 S HN 0.308 nan 8.310 nan 0.000 0.503 226 D N 2.436 122.897 120.400 0.102 0.000 2.192 226 D HA -0.254 4.386 4.640 0.000 0.000 0.189 226 D C 1.493 177.853 176.300 0.099 0.000 1.007 226 D CA 2.159 56.212 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 -0.300 4.250 4.550 -0.000 0.000 0.285 227 Y C 1.660 177.422 175.900 -0.230 0.000 1.178 227 Y CA 1.838 59.821 58.100 -0.195 0.000 1.202 227 Y CB -0.445 37.808 38.460 -0.345 0.000 0.974 227 Y HN 0.157 nan 8.280 nan 0.000 0.527 228 Y N -1.895 118.411 120.300 0.011 0.000 2.539 228 Y HA -0.006 4.544 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 0.516 58.626 58.100 0.018 0.000 1.251 228 Y CB -0.300 38.005 38.460 -0.259 0.000 1.260 228 Y HN 0.093 nan 8.280 nan 0.000 0.528 229 S N -0.994 114.930 115.700 0.374 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 0.960 59.334 58.200 0.289 0.000 0.929 229 S CB -0.452 62.855 63.200 0.177 0.000 0.769 229 S HN 0.148 nan 8.310 nan 0.000 0.529 230 V N 0.472 120.446 119.914 0.101 0.000 3.278 230 V HA 0.175 4.295 4.120 0.000 0.000 0.215 230 V C 2.207 178.305 176.094 0.007 0.000 1.287 230 V CA 0.161 62.485 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 1.165 121.350 120.200 -0.026 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 -0.109 0.000 1.002 231 E CA 1.240 57.589 56.400 -0.086 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 -0.545 119.217 119.800 -0.064 0.000 2.158 232 Q HA 0.176 4.516 4.340 0.000 0.000 0.306 232 Q C 0.725 176.727 176.000 0.002 0.000 0.878 232 Q CA -0.220 55.573 55.803 -0.016 0.000 1.136 232 Q CB 0.727 29.492 28.738 0.046 0.000 1.253 232 Q HN 0.043 nan 8.270 nan 0.000 0.441 233 K N 0.679 121.067 120.400 -0.020 0.000 2.206 233 K HA -0.300 4.020 4.320 0.000 0.000 0.211 233 K C 1.512 178.059 176.600 -0.089 0.000 1.047 233 K CA 1.535 57.790 56.287 -0.053 0.000 0.933 233 K CB 0.142 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 1.057 121.226 120.200 -0.050 0.000 1.994 234 E HA -0.117 4.234 4.350 0.000 0.000 0.197 234 E C 0.924 177.486 176.600 -0.063 0.000 0.982 234 E CA 1.093 57.468 56.400 -0.042 0.000 0.855 234 E CB -0.526 29.187 29.700 0.021 0.000 0.806 234 E HN 0.480 nan 8.360 nan 0.000 0.495 235 N N 0.386 119.117 118.700 0.053 0.000 2.926 235 N HA 0.101 4.841 4.740 0.000 0.000 0.284 235 N C 0.396 175.807 175.510 -0.165 0.000 1.303 235 N CA 0.474 53.621 53.050 0.162 0.000 1.062 235 N CB 0.536 39.337 38.487 0.524 0.000 1.389 235 N HN 0.042 nan 8.380 nan 0.000 0.538 236 A N -0.502 122.012 122.820 -0.510 0.000 2.027 236 A HA 0.121 4.441 4.320 0.000 0.000 0.196 236 A C 1.642 178.658 177.584 -0.947 0.000 1.573 236 A CA -0.106 51.088 52.037 -1.405 0.000 1.097 236 A CB 0.152 18.606 19.000 -0.911 0.000 1.196 236 A HN 0.202 nan 8.150 nan 0.000 0.462 237 V N 0.193 119.819 119.914 -0.481 0.000 2.788 237 V HA -0.057 4.063 4.120 0.000 0.000 0.251 237 V C 2.246 178.152 176.094 -0.312 0.000 1.068 237 V CA 1.730 63.824 62.300 -0.344 0.000 1.090 237 V CB 0.188 31.872 31.823 -0.231 0.000 0.710 237 V HN 0.556 nan 8.190 nan 0.000 0.467 238 L N -0.069 120.972 121.223 -0.303 0.000 2.079 238 L HA -0.158 4.182 4.340 0.000 0.000 0.210 238 L C 1.788 178.393 176.870 -0.441 0.000 1.081 238 L CA 2.288 56.904 54.840 -0.373 0.000 0.752 238 L CB -0.663 41.156 42.059 -0.399 0.000 0.896 238 L HN 0.470 nan 8.230 nan 0.000 0.433 239 Y N -1.139 118.989 120.300 -0.287 0.000 2.468 239 Y HA 0.139 4.689 4.550 -0.000 0.000 0.268 239 Y C 2.131 177.954 175.900 -0.130 0.000 1.177 239 Y CA 0.098 58.103 58.100 -0.158 0.000 1.265 239 Y CB -0.271 38.162 38.460 -0.046 0.000 1.103 239 Y HN 0.176 nan 8.280 nan 0.000 0.522 240 K N 1.590 121.915 120.400 -0.124 0.000 2.001 240 K HA -0.192 4.128 4.320 0.000 0.000 0.214 240 K C -0.747 175.901 176.600 0.081 0.000 1.050 240 K CA 1.910 58.167 56.287 -0.049 0.000 0.934 240 K CB -1.058 31.369 32.500 -0.122 0.000 0.718 240 K HN 0.154 nan 8.250 nan 0.000 0.443 241 P HA -0.245 nan 4.420 nan 0.000 0.206 241 P C 1.074 178.386 177.300 0.019 0.000 1.142 241 P CA 2.227 65.275 63.100 -0.087 0.000 0.946 241 P CB -0.555 30.986 31.700 -0.265 0.000 0.777 242 T N -0.297 114.290 114.554 0.055 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 1.992 64.268 62.100 0.293 0.000 1.159 242 T CB -1.276 67.796 68.868 0.340 0.000 0.859 242 T HN 0.086 nan 8.240 nan 0.000 0.449 243 F N 1.758 121.801 119.950 0.155 0.000 2.043 243 F HA -0.152 4.375 4.527 0.000 0.000 0.297 243 F C 2.122 177.962 175.800 0.068 0.000 1.121 243 F CA 1.347 59.440 58.000 0.155 0.000 1.199 243 F CB -0.656 38.506 39.000 0.270 0.000 0.968 243 F HN 0.062 nan 8.300 nan 0.000 0.478 244 L N 0.084 121.419 121.223 0.187 0.000 1.997 244 L HA -0.341 3.999 4.340 0.000 0.000 0.216 244 L C 2.836 179.588 176.870 -0.197 0.000 1.074 244 L CA 1.473 56.300 54.840 -0.021 0.000 0.763 244 L CB -1.549 40.526 42.059 0.026 0.000 0.890 244 L HN 0.379 nan 8.230 nan 0.000 0.434 245 A N 1.036 123.775 122.820 -0.134 0.000 1.863 245 A HA -0.352 3.968 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 2.828 54.718 52.037 -0.245 0.000 0.655 245 A CB -1.332 17.715 19.000 0.079 0.000 0.839 245 A HN 0.639 nan 8.150 nan 0.000 0.454 246 N N -0.493 118.130 118.700 -0.127 0.000 2.137 246 N HA -0.227 4.513 4.740 0.000 0.000 0.190 246 N C 1.979 177.345 175.510 -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 38.131 38.487 -0.152 0.000 1.002 246 N HN 0.615 nan 8.380 nan 0.000 0.428 247 Q N 0.560 120.141 119.800 -0.366 0.000 2.112 247 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 247 Q C 2.134 178.007 176.000 -0.211 0.000 0.987 247 Q CA 1.199 56.794 55.803 -0.347 0.000 0.858 247 Q CB -0.163 28.352 28.738 -0.370 0.000 0.905 247 Q HN 0.544 nan 8.270 nan 0.000 0.420 248 I N 0.320 120.756 120.570 -0.223 0.000 2.110 248 I HA -0.265 3.905 4.170 0.000 0.000 0.236 248 I C 2.735 178.808 176.117 -0.073 0.000 1.068 248 I CA 1.649 62.848 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 -0.010 0.000 1.081 249 T CA 1.616 63.730 62.100 0.024 0.000 1.125 249 T CB -0.530 68.372 68.868 0.057 0.000 0.848 249 T HN 0.435 nan 8.240 nan 0.000 0.503 250 L N 0.023 121.214 121.223 -0.053 0.000 2.221 250 L HA 0.472 4.812 4.340 0.000 0.000 0.202 250 L C 2.882 179.724 176.870 -0.045 0.000 1.074 250 L CA 1.001 55.808 54.840 -0.055 0.000 0.795 250 L CB -0.739 41.267 42.059 -0.089 0.000 0.960 250 L HN 0.246 nan 8.230 nan 0.000 0.458 251 A N 0.583 123.370 122.820 -0.056 0.000 2.024 251 A HA -0.053 4.267 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 0.965 52.978 52.037 -0.040 0.000 0.643 251 A CB -0.804 18.168 19.000 -0.047 0.000 0.806 251 A HN 0.446 nan 8.150 nan 0.000 0.451 255 G N 2.350 111.148 108.800 -0.005 0.000 2.370 255 G HA2 -0.235 3.725 3.960 0.000 0.000 0.293 255 G HA3 -0.235 3.725 3.960 0.000 0.000 0.293 255 G C -0.309 174.589 174.900 -0.003 0.000 0.992 255 G CA 0.520 45.619 45.100 -0.002 0.000 1.247 255 G HN 0.307 nan 8.290 nan 0.000 0.505 256 L N 0.601 121.822 121.223 -0.004 0.000 2.322 256 L HA 0.347 4.687 4.340 0.000 0.000 0.281 256 L C 1.300 178.170 176.870 -0.001 0.000 1.014 256 L CA -1.258 53.579 54.840 -0.004 0.000 0.815 256 L CB 1.255 43.309 42.059 -0.009 0.000 1.247 256 L HN 0.197 nan 8.230 nan 0.000 0.421 257 D N 0.759 121.159 120.400 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 0.004 0.000 1.007 257 D CA 2.142 56.144 54.000 0.004 0.000 0.865 257 D CB -0.494 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 1.533 176.229 174.700 -0.008 0.000 1.033 258 T CA 1.747 63.843 62.100 -0.006 0.000 1.165 258 T CB -0.477 68.382 68.868 -0.015 0.000 0.814 258 T HN 0.353 nan 8.240 nan 0.000 0.509 259 E N 0.904 121.106 120.200 0.002 0.000 2.245 259 E HA -0.308 4.042 4.350 0.000 0.000 0.217 259 E C 1.568 178.175 176.600 0.011 0.000 1.069 259 E CA 2.196 58.607 56.400 0.017 0.000 0.877 259 E CB -0.168 29.562 29.700 0.049 0.000 0.757 259 E HN 0.737 nan 8.360 nan 0.000 0.464 260 D N 0.340 120.748 120.400 0.013 0.000 2.128 260 D HA -0.157 4.483 4.640 0.000 0.000 0.213 260 D C 2.196 178.494 176.300 -0.002 0.000 0.983 260 D CA 0.370 54.376 54.000 0.009 0.000 0.889 260 D CB -1.027 39.784 40.800 0.017 0.000 1.018 260 D HN 0.159 nan 8.370 nan 0.000 0.448 261 L N 1.214 122.437 121.223 0.001 0.000 2.171 261 L HA -0.237 4.103 4.340 0.000 0.000 0.216 261 L C 2.047 178.914 176.870 -0.005 0.000 1.084 261 L CA 1.861 56.702 54.840 0.002 0.000 0.771 261 L CB -0.789 41.273 42.059 0.005 0.000 0.890 261 L HN 0.038 nan 8.230 nan 0.000 0.437 262 T N -0.117 114.425 114.554 -0.019 0.000 2.739 262 T HA -0.078 4.272 4.350 0.000 0.000 0.246 262 T C 1.372 176.037 174.700 -0.059 0.000 1.058 262 T CA 1.060 63.136 62.100 -0.039 0.000 1.184 262 T CB -0.396 68.431 68.868 -0.069 0.000 0.887 262 T HN 0.619 nan 8.240 nan 0.000 0.408 263 N N 1.610 120.255 118.700 -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 0.599 53.585 53.050 -0.107 0.000 0.927 263 N CB -0.381 38.039 38.487 -0.111 0.000 0.976 263 N HN 0.244 nan 8.380 nan 0.000 0.448 264 Q N 0.089 119.875 119.800 -0.024 0.000 2.083 264 Q HA 0.051 4.391 4.340 0.000 0.000 0.198 264 Q C 1.746 177.747 176.000 0.002 0.000 0.969 264 Q CA 0.759 56.559 55.803 -0.005 0.000 0.838 264 Q CB -0.284 28.455 28.738 0.002 0.000 0.900 264 Q HN 0.379 nan 8.270 nan 0.000 0.436 265 L N -0.415 120.807 121.223 -0.001 0.000 1.955 265 L HA -0.170 4.170 4.340 0.000 0.000 0.213 265 L C 2.514 179.392 176.870 0.012 0.000 1.072 265 L CA 1.280 56.124 54.840 0.007 0.000 0.755 265 L CB -1.356 40.712 42.059 0.015 0.000 0.888 265 L HN 0.004 nan 8.230 nan 0.000 0.432 266 V N -0.466 119.451 119.914 0.005 0.000 2.324 266 V HA -0.387 3.733 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 0.033 0.000 1.042 266 V CB -0.370 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 0.048 0.000 1.963 267 K HA -0.095 4.225 4.320 0.000 0.000 0.216 267 K C 1.074 177.701 176.600 0.045 0.000 1.045 267 K CA 1.425 57.743 56.287 0.052 0.000 0.954 267 K CB -0.307 32.212 32.500 0.031 0.000 0.732 267 K HN 0.399 nan 8.250 nan 0.000 0.442 268 L N 1.586 122.827 121.223 0.030 0.000 2.544 268 L HA -0.002 4.338 4.340 0.000 0.000 0.240 268 L C 0.427 177.309 176.870 0.020 0.000 1.421 268 L CA 0.022 54.876 54.840 0.023 0.000 1.206 268 L CB -0.280 41.788 42.059 0.015 0.000 1.463 268 L HN 0.495 nan 8.230 nan 0.000 0.437 269 D N -2.172 118.249 120.400 0.036 0.000 2.167 269 D HA -0.056 4.584 4.640 0.000 0.000 0.191 269 D C 0.033 176.382 176.300 0.081 0.000 1.452 269 D CA 0.184 54.202 54.000 0.030 0.000 1.235 269 D CB 0.432 41.242 40.800 0.017 0.000 2.541 269 D HN 0.230 nan 8.370 nan 0.000 0.275 270 H N 0.350 119.404 119.070 -0.028 0.000 3.024 270 H HA 0.743 5.299 4.556 0.000 0.000 0.305 270 H C -1.009 174.335 175.328 0.027 0.000 1.506 270 H CA -0.166 55.864 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 -0.048 nan 8.280 nan 0.000 0.661 271 E N 0.993 120.967 120.200 -0.376 0.000 3.286 271 E HA 0.135 4.485 4.350 0.000 0.000 0.309 271 E C -1.209 175.129 176.600 -0.436 0.000 1.174 271 E CA -0.444 55.800 56.400 -0.259 0.000 0.984 271 E CB 0.300 29.939 29.700 -0.101 0.000 1.401 271 E HN 0.542 nan 8.360 nan 0.000 0.388 272 H N -0.856 117.864 119.070 -0.583 0.000 2.812 272 H HA 0.687 5.243 4.556 0.000 0.000 0.355 272 H C 1.184 176.413 175.328 -0.164 0.000 1.207 272 H CA -0.105 55.713 56.048 -0.383 0.000 1.217 272 H CB 0.764 30.335 29.762 -0.318 0.000 1.874 272 H HN 0.134 nan 8.280 nan 0.000 0.581 273 A N 1.465 124.000 122.820 -0.475 0.000 1.818 273 A HA -0.418 3.902 4.320 0.000 0.000 0.310 273 A C 2.185 179.469 177.584 -0.500 0.000 3.572 273 A CA 3.213 54.895 52.037 -0.591 0.000 0.984 273 A CB -2.048 16.644 19.000 -0.513 0.000 0.719 273 A HN 0.788 nan 8.150 nan 0.000 0.500 274 F N -0.005 119.621 119.950 -0.541 0.000 2.087 274 F HA -0.236 4.291 4.527 0.000 0.000 0.299 274 F C 2.101 177.891 175.800 -0.016 0.000 1.100 274 F CA 2.351 60.263 58.000 -0.147 0.000 1.226 274 F CB -0.109 38.869 39.000 -0.036 0.000 0.983 274 F HN 0.289 nan 8.300 nan 0.000 0.479 275 I N 0.101 120.764 120.570 0.155 0.000 2.406 275 I HA -0.188 3.982 4.170 0.000 0.000 0.249 275 I C 2.277 178.381 176.117 -0.022 0.000 1.122 275 I CA 1.123 62.487 61.300 0.107 0.000 1.431 275 I CB -1.160 36.942 38.000 0.169 0.000 1.087 275 I HN 0.135 nan 8.210 nan 0.000 0.424 276 K N 0.835 121.163 120.400 -0.120 0.000 2.020 276 K HA -0.219 4.101 4.320 0.000 0.000 0.212 276 K C 2.165 178.710 176.600 -0.091 0.000 1.050 276 K CA 1.891 58.089 56.287 -0.148 0.000 0.929 276 K CB -0.394 31.943 32.500 -0.272 0.000 0.714 276 K HN 0.442 nan 8.250 nan 0.000 0.443 277 H N -2.459 116.531 119.070 -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 -0.189 0.000 1.078 277 H CA 1.386 57.337 56.048 -0.162 0.000 1.323 277 H CB -0.212 29.429 29.762 -0.202 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 2.054 177.311 175.328 -0.118 0.000 1.115 278 H CA 1.730 57.608 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 0.295 120.094 119.800 -0.002 0.000 1.969 279 Q HA -0.153 4.187 4.340 0.000 0.000 0.198 279 Q C 2.324 178.296 176.000 -0.046 0.000 0.978 279 Q CA 1.422 57.222 55.803 -0.004 0.000 0.830 279 Q CB -0.584 28.167 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 -0.229 4.121 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 57.637 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 0.307 nan 8.360 nan 0.000 0.456 281 I N 1.206 121.723 120.570 -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 63.119 61.300 -0.107 0.000 1.374 281 I CB -0.598 37.299 38.000 -0.172 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 -0.156 4.484 4.640 0.000 0.000 0.199 282 D C 2.066 178.365 176.300 -0.002 0.000 0.984 282 D CA 1.436 55.354 54.000 -0.136 0.000 0.834 282 D CB 0.321 41.005 40.800 -0.194 0.000 0.955 282 D HN 0.486 nan 8.370 nan 0.000 0.465 283 A N 1.183 123.998 122.820 -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 0.036 0.000 1.195 283 A CA 1.441 53.488 52.037 0.017 0.000 0.611 283 A CB -0.526 18.475 19.000 0.002 0.000 0.835 283 A HN 0.150 nan 8.150 nan 0.000 0.443 284 K N -1.780 118.637 120.400 0.028 0.000 2.144 284 K HA -0.238 4.082 4.320 0.000 0.000 0.209 284 K C 1.727 178.368 176.600 0.068 0.000 1.047 284 K CA 2.017 58.325 56.287 0.035 0.000 0.927 284 K CB -0.355 32.162 32.500 0.028 0.000 0.716 284 K HN 0.512 nan 8.250 nan 0.000 0.454 285 F N 1.896 121.823 119.950 -0.038 0.000 2.098 285 F HA -0.152 4.375 4.527 0.000 0.000 0.294 285 F C 1.952 177.748 175.800 -0.007 0.000 1.107 285 F CA 1.438 59.423 58.000 -0.024 0.000 1.234 285 F CB -0.037 38.939 39.000 -0.041 0.000 1.002 285 F HN 0.013 nan 8.300 nan 0.000 0.472 286 D N 0.113 120.607 120.400 0.157 0.000 2.265 286 D HA -0.215 4.425 4.640 0.000 0.000 0.208 286 D C 2.049 178.340 176.300 -0.016 0.000 0.977 286 D CA 1.094 55.134 54.000 0.068 0.000 0.871 286 D CB -0.312 40.533 40.800 0.075 0.000 0.925 286 D HN 0.531 nan 8.370 nan 0.000 0.485 287 E N 0.534 120.721 120.200 -0.021 0.000 2.150 287 E HA -0.111 4.239 4.350 0.000 0.000 0.193 287 E C 2.078 178.637 176.600 -0.068 0.000 0.985 287 E CA 0.386 56.763 56.400 -0.038 0.000 0.814 287 E CB 0.105 29.791 29.700 -0.024 0.000 0.752 287 E HN 0.289 nan 8.360 nan 0.000 0.466 288 L N 0.212 121.365 121.223 -0.117 0.000 2.446 288 L HA -0.019 4.321 4.340 0.000 0.000 0.219 288 L C 2.285 179.113 176.870 -0.070 0.000 1.116 288 L CA -0.031 54.757 54.840 -0.087 0.000 0.844 288 L CB 0.132 42.075 42.059 -0.193 0.000 0.970 288 L HN 0.030 nan 8.230 nan 0.000 0.457 289 V N -0.075 119.751 119.914 -0.146 0.000 2.427 289 V HA -0.186 3.934 4.120 0.000 0.000 0.248 289 V C 2.674 178.744 176.094 -0.041 0.000 1.051 289 V CA 1.369 63.620 62.300 -0.083 0.000 1.048 289 V CB -0.495 31.298 31.823 -0.050 0.000 0.666 289 V HN 0.431 nan 8.190 nan 0.000 0.456 290 R N 0.591 121.056 120.500 -0.059 0.000 2.066 290 R HA -0.108 4.232 4.340 0.000 0.000 0.232 290 R C 2.162 178.384 176.300 -0.131 0.000 1.131 290 R CA 1.154 57.211 56.100 -0.072 0.000 0.955 290 R CB -0.770 29.488 30.300 -0.068 0.000 0.851 290 R HN 0.417 nan 8.270 nan 0.000 0.432 291 K N -0.295 119.992 120.400 -0.188 0.000 2.515 291 K HA -0.098 4.222 4.320 0.000 0.000 0.196 291 K C -0.403 175.726 176.600 -0.785 0.000 1.038 291 K CA 0.827 56.836 56.287 -0.464 0.000 0.967 291 K CB 0.287 32.473 32.500 -0.523 0.000 0.780 291 K HN 0.201 nan 8.250 nan 0.000 0.483 292 Y N -0.764 119.488 120.300 -0.079 0.000 2.988 292 Y HA 0.264 4.814 4.550 -0.000 0.000 0.241 292 Y C -0.890 174.972 175.900 -0.062 0.000 0.904 292 Y CA -1.093 56.965 58.100 -0.070 0.000 1.146 292 Y CB 0.486 38.897 38.460 -0.082 0.000 1.178 292 Y HN -0.078 nan 8.280 nan 0.000 0.584 293 D N 0.000 120.435 120.400 0.059 0.000 6.856 293 D HA 0.000 4.640 4.640 0.000 0.000 0.175 293 D CA 0.000 54.023 54.000 0.039 0.000 0.868 293 D CB 0.000 40.817 40.800 0.028 0.000 0.688 293 D HN 0.000 nan 8.370 nan 0.000 0.683