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 3ofb_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 Q N 0.408 120.196 119.800 -0.021 0.000 2.105 2 Q HA -0.215 4.125 4.340 -0.000 0.000 0.217 2 Q C 0.464 176.442 176.000 -0.036 0.000 1.029 2 Q CA 1.489 57.274 55.803 -0.030 0.000 0.899 2 Q CB -0.292 28.417 28.738 -0.047 0.000 1.000 2 Q HN 0.410 nan 8.270 nan 0.000 0.414 3 K N 0.827 121.196 120.400 -0.051 0.000 2.183 3 K HA 0.424 4.744 4.320 -0.000 0.000 0.274 3 K C -0.933 175.637 176.600 -0.049 0.000 1.009 3 K CA -0.401 55.836 56.287 -0.083 0.000 0.888 3 K CB 2.332 34.752 32.500 -0.133 0.000 1.078 3 K HN -0.094 nan 8.250 nan 0.000 0.459 4 V N 3.697 123.573 119.914 -0.062 0.000 2.644 4 V HA 0.025 4.145 4.120 -0.000 0.000 0.295 4 V C 0.010 176.091 176.094 -0.022 0.000 1.053 4 V CA -0.507 61.784 62.300 -0.015 0.000 0.987 4 V CB 1.014 32.831 31.823 -0.009 0.000 1.006 4 V HN 0.760 nan 8.190 nan 0.000 0.472 5 H N 8.591 127.630 119.070 -0.051 0.000 3.217 5 H HA 0.038 4.594 4.556 0.000 0.000 0.272 5 H C -1.489 173.786 175.328 -0.088 0.000 0.929 5 H CA -0.551 55.460 56.048 -0.062 0.000 1.425 5 H CB 1.260 31.033 29.762 0.017 0.000 1.505 5 H HN 0.536 nan 8.280 nan 0.000 0.542 6 P HA -0.163 nan 4.420 nan 0.000 0.221 6 P C 0.934 178.193 177.300 -0.068 0.000 1.145 6 P CA 1.129 64.107 63.100 -0.204 0.000 0.795 6 P CB 0.525 32.083 31.700 -0.238 0.000 0.775 7 N N 0.113 118.823 118.700 0.018 0.000 2.240 7 N HA -0.026 4.714 4.740 -0.000 0.000 0.187 7 N C 2.191 177.743 175.510 0.069 0.000 1.042 7 N CA 1.510 54.633 53.050 0.121 0.000 0.861 7 N CB -1.132 37.516 38.487 0.269 0.000 1.026 7 N HN -0.073 nan 8.380 nan 0.000 0.441 8 G N 1.082 109.985 108.800 0.170 0.000 2.513 8 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 8 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 8 G C 1.536 176.427 174.900 -0.016 0.000 1.160 8 G CA 1.186 46.294 45.100 0.014 0.000 0.767 8 G HN 0.383 nan 8.290 nan 0.000 0.571 9 I N 0.426 121.010 120.570 0.023 0.000 2.248 9 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 9 I C 2.237 178.342 176.117 -0.021 0.000 1.107 9 I CA 1.164 62.465 61.300 0.002 0.000 1.373 9 I CB -0.000 37.996 38.000 -0.006 0.000 1.055 9 I HN 0.039 nan 8.210 nan 0.000 0.418 10 R N -0.385 120.092 120.500 -0.039 0.000 2.568 10 R HA 0.212 4.552 4.340 -0.000 0.000 0.288 10 R C 1.522 177.747 176.300 -0.126 0.000 1.077 10 R CA -0.121 55.948 56.100 -0.051 0.000 1.102 10 R CB 0.108 30.392 30.300 -0.026 0.000 1.278 10 R HN 0.405 nan 8.270 nan 0.000 0.560 11 L N -0.971 120.127 121.223 -0.209 0.000 2.062 11 L HA 0.025 4.365 4.340 -0.000 0.000 0.202 11 L C 2.350 179.009 176.870 -0.350 0.000 1.079 11 L CA 1.343 55.881 54.840 -0.504 0.000 0.755 11 L CB -0.758 40.856 42.059 -0.743 0.000 0.913 11 L HN 0.351 nan 8.230 nan 0.000 0.445 12 G N 0.617 109.387 108.800 -0.050 0.000 2.532 12 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.222 12 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.222 12 G C 0.739 175.717 174.900 0.131 0.000 1.102 12 G CA 0.671 45.886 45.100 0.191 0.000 0.742 12 G HN 0.223 nan 8.290 nan 0.000 0.577 13 I N -0.510 120.083 120.570 0.039 0.000 2.569 13 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 13 I C 0.493 176.618 176.117 0.013 0.000 1.088 13 I CA -0.984 60.342 61.300 0.043 0.000 1.047 13 I CB 1.651 39.675 38.000 0.041 0.000 1.237 13 I HN -0.110 nan 8.210 nan 0.000 0.421 14 V N 3.211 123.144 119.914 0.032 0.000 5.479 14 V HA -0.280 3.840 4.120 -0.000 0.000 0.289 14 V C 0.096 176.188 176.094 -0.003 0.000 0.595 14 V CA 1.206 63.520 62.300 0.025 0.000 0.649 14 V CB -2.138 29.705 31.823 0.033 0.000 0.390 14 V HN 1.007 nan 8.190 nan 0.000 0.974 15 K N 0.244 120.625 120.400 -0.031 0.000 2.600 15 K HA 0.552 4.872 4.320 -0.000 0.000 0.262 15 K C -2.952 173.573 176.600 -0.125 0.000 0.935 15 K CA -0.847 55.392 56.287 -0.079 0.000 0.866 15 K CB 2.723 35.149 32.500 -0.123 0.000 1.354 15 K HN 0.137 nan 8.250 nan 0.000 0.419 16 P HA 0.321 nan 4.420 nan 0.000 0.285 16 P C -0.384 176.909 177.300 -0.011 0.000 1.269 16 P CA -0.649 62.491 63.100 0.066 0.000 0.844 16 P CB 0.786 32.538 31.700 0.087 0.000 1.094 17 W N 0.955 122.249 121.300 -0.011 0.000 1.833 17 W HA 0.173 4.833 4.660 0.000 0.000 0.390 17 W C 1.223 177.723 176.519 -0.032 0.000 1.680 17 W CA -0.066 57.263 57.345 -0.027 0.000 1.828 17 W CB 0.418 29.844 29.460 -0.057 0.000 1.357 17 W HN 0.480 nan 8.180 nan 0.000 0.720 18 N N -1.162 117.665 118.700 0.212 0.000 2.297 18 N HA -0.015 4.725 4.740 -0.000 0.000 0.208 18 N C -0.200 175.355 175.510 0.074 0.000 1.176 18 N CA 0.057 53.173 53.050 0.111 0.000 0.882 18 N CB 0.475 39.009 38.487 0.079 0.000 1.134 18 N HN -0.026 nan 8.380 nan 0.000 0.489 19 S N 0.684 116.389 115.700 0.010 0.000 2.891 19 S HA 0.080 4.550 4.470 -0.000 0.000 0.186 19 S C 0.373 174.675 174.600 -0.496 0.000 1.401 19 S CA -0.196 57.818 58.200 -0.311 0.000 1.035 19 S CB 0.760 63.661 63.200 -0.499 0.000 1.293 19 S HN 0.085 nan 8.310 nan 0.000 0.493 20 T N 3.654 118.098 114.554 -0.183 0.000 3.406 20 T HA 0.163 4.513 4.350 -0.000 0.000 0.244 20 T C 0.264 174.943 174.700 -0.036 0.000 0.949 20 T CA -0.520 61.511 62.100 -0.115 0.000 0.926 20 T CB -0.397 68.500 68.868 0.048 0.000 1.089 20 T HN 0.707 nan 8.240 nan 0.000 0.604 21 W N 0.011 121.326 121.300 0.026 0.000 2.941 21 W HA 0.698 5.358 4.660 -0.000 0.000 0.352 21 W C -1.267 175.340 176.519 0.146 0.000 1.368 21 W CA -1.749 55.630 57.345 0.058 0.000 1.232 21 W CB 0.470 29.937 29.460 0.012 0.000 1.586 21 W HN 0.077 nan 8.180 nan 0.000 0.649 22 F N 1.105 121.436 119.950 0.636 0.000 2.556 22 F HA 0.729 5.256 4.527 -0.000 0.000 0.314 22 F C -0.986 175.125 175.800 0.519 0.000 1.106 22 F CA -1.040 57.265 58.000 0.507 0.000 0.911 22 F CB 1.542 40.668 39.000 0.210 0.000 1.190 22 F HN 0.661 nan 8.300 nan 0.000 0.448 23 A N 4.676 127.212 122.820 -0.474 0.000 2.599 23 A HA 0.544 4.864 4.320 -0.000 0.000 0.290 23 A C -1.119 176.145 177.584 -0.534 0.000 1.101 23 A CA -0.975 50.754 52.037 -0.513 0.000 0.674 23 A CB 1.181 20.136 19.000 -0.075 0.000 1.277 23 A HN 0.749 nan 8.150 nan 0.000 0.419 24 N N -0.357 118.162 118.700 -0.302 0.000 2.440 24 N HA 0.263 5.003 4.740 -0.000 0.000 0.264 24 N C 0.566 176.054 175.510 -0.037 0.000 1.328 24 N CA 1.087 54.043 53.050 -0.156 0.000 0.882 24 N CB -0.112 38.328 38.487 -0.077 0.000 1.122 24 N HN 0.616 nan 8.380 nan 0.000 0.422 25 T N 0.428 114.977 114.554 -0.008 0.000 2.958 25 T HA 0.190 4.540 4.350 -0.000 0.000 0.256 25 T C 1.174 175.908 174.700 0.055 0.000 0.983 25 T CA -0.006 62.106 62.100 0.020 0.000 0.924 25 T CB 0.666 69.524 68.868 -0.016 0.000 1.136 25 T HN 0.167 nan 8.240 nan 0.000 0.506 26 K N 1.830 122.249 120.400 0.031 0.000 2.400 26 K HA 0.110 4.430 4.320 -0.000 0.000 0.194 26 K C 1.441 178.052 176.600 0.018 0.000 1.033 26 K CA 0.715 57.015 56.287 0.021 0.000 1.021 26 K CB 0.360 32.862 32.500 0.003 0.000 0.808 26 K HN 0.516 nan 8.250 nan 0.000 0.505 27 E N -1.242 118.974 120.200 0.027 0.000 2.712 27 E HA 0.014 4.364 4.350 -0.000 0.000 0.221 27 E C 1.132 177.736 176.600 0.006 0.000 0.943 27 E CA -0.298 56.094 56.400 -0.013 0.000 1.259 27 E CB -0.757 28.897 29.700 -0.078 0.000 1.167 27 E HN 0.030 nan 8.360 nan 0.000 0.569 28 F N 2.766 122.690 119.950 -0.043 0.000 2.333 28 F HA 0.043 4.570 4.527 -0.000 0.000 0.300 28 F C 2.163 178.010 175.800 0.079 0.000 1.083 28 F CA 1.481 59.504 58.000 0.038 0.000 1.395 28 F CB 0.148 39.191 39.000 0.072 0.000 1.056 28 F HN 0.177 nan 8.300 nan 0.000 0.529 29 A N -0.413 122.501 122.820 0.156 0.000 1.968 29 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 29 A C 1.725 179.314 177.584 0.009 0.000 1.169 29 A CA 1.881 53.978 52.037 0.101 0.000 0.638 29 A CB -0.650 18.409 19.000 0.098 0.000 0.812 29 A HN 0.400 nan 8.150 nan 0.000 0.446 30 D N -0.310 120.060 120.400 -0.049 0.000 2.149 30 D HA -0.048 4.592 4.640 -0.000 0.000 0.206 30 D C 1.565 177.754 176.300 -0.185 0.000 0.967 30 D CA 1.102 55.045 54.000 -0.095 0.000 0.848 30 D CB -0.472 40.269 40.800 -0.099 0.000 0.998 30 D HN 0.549 nan 8.370 nan 0.000 0.474 31 N N 0.080 118.592 118.700 -0.313 0.000 2.430 31 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 31 N C 1.449 176.760 175.510 -0.333 0.000 1.032 31 N CA 0.180 52.906 53.050 -0.540 0.000 0.893 31 N CB 0.152 37.983 38.487 -1.094 0.000 0.957 31 N HN 0.138 nan 8.380 nan 0.000 0.442 32 L N 0.069 121.168 121.223 -0.207 0.000 2.102 32 L HA -0.081 4.259 4.340 -0.000 0.000 0.202 32 L C 2.011 178.801 176.870 -0.134 0.000 1.076 32 L CA 0.847 55.601 54.840 -0.143 0.000 0.761 32 L CB -0.249 41.836 42.059 0.044 0.000 0.921 32 L HN 0.098 nan 8.230 nan 0.000 0.444 33 D N -0.127 120.270 120.400 -0.005 0.000 2.097 33 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 33 D C 2.325 178.620 176.300 -0.008 0.000 0.989 33 D CA 1.765 55.805 54.000 0.067 0.000 0.827 33 D CB 0.122 40.944 40.800 0.036 0.000 0.966 33 D HN 0.237 nan 8.370 nan 0.000 0.456 34 S N -0.604 115.040 115.700 -0.093 0.000 2.447 34 S HA -0.138 4.332 4.470 -0.000 0.000 0.233 34 S C 1.649 176.173 174.600 -0.126 0.000 1.006 34 S CA 1.265 59.402 58.200 -0.106 0.000 0.957 34 S CB -0.077 63.041 63.200 -0.136 0.000 0.773 34 S HN 0.067 nan 8.310 nan 0.000 0.507 35 D N 0.248 120.513 120.400 -0.226 0.000 2.183 35 D HA 0.085 4.725 4.640 -0.000 0.000 0.203 35 D C 0.733 176.852 176.300 -0.301 0.000 0.969 35 D CA 0.896 54.717 54.000 -0.299 0.000 0.842 35 D CB -0.111 40.430 40.800 -0.432 0.000 0.957 35 D HN 0.518 nan 8.370 nan 0.000 0.484 36 F N -0.196 119.779 119.950 0.041 0.000 2.727 36 F HA 0.256 4.783 4.527 -0.000 0.000 0.302 36 F C 1.925 177.738 175.800 0.020 0.000 1.097 36 F CA 0.018 58.038 58.000 0.034 0.000 1.330 36 F CB 0.217 39.232 39.000 0.026 0.000 1.084 36 F HN -0.208 nan 8.300 nan 0.000 0.578 37 K N 0.414 120.880 120.400 0.110 0.000 2.099 37 K HA 0.036 4.356 4.320 -0.000 0.000 0.203 37 K C 2.425 179.051 176.600 0.043 0.000 1.047 37 K CA 1.389 57.701 56.287 0.041 0.000 0.963 37 K CB -0.921 31.560 32.500 -0.032 0.000 0.759 37 K HN 0.258 nan 8.250 nan 0.000 0.451 38 V N -0.296 119.647 119.914 0.048 0.000 2.490 38 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 38 V C 2.068 178.262 176.094 0.168 0.000 1.061 38 V CA 1.374 63.742 62.300 0.114 0.000 1.064 38 V CB -0.497 31.372 31.823 0.076 0.000 0.670 38 V HN 0.120 nan 8.190 nan 0.000 0.461 39 R N -0.150 120.436 120.500 0.144 0.000 2.115 39 R HA -0.041 4.299 4.340 -0.000 0.000 0.226 39 R C 2.399 178.794 176.300 0.159 0.000 1.100 39 R CA 1.329 57.521 56.100 0.153 0.000 0.980 39 R CB -0.363 30.046 30.300 0.182 0.000 0.875 39 R HN 0.536 nan 8.270 nan 0.000 0.445 40 Q N -0.693 119.207 119.800 0.166 0.000 2.500 40 Q HA -0.104 4.236 4.340 -0.000 0.000 0.213 40 Q C 0.687 176.828 176.000 0.237 0.000 0.974 40 Q CA 1.328 57.224 55.803 0.155 0.000 0.918 40 Q CB 0.084 28.891 28.738 0.115 0.000 0.980 40 Q HN 0.515 nan 8.270 nan 0.000 0.505 41 Y N -2.347 117.977 120.300 0.040 0.000 2.594 41 Y HA 0.008 4.558 4.550 0.000 0.000 0.283 41 Y C 1.375 177.291 175.900 0.027 0.000 1.140 41 Y CA -0.314 57.803 58.100 0.028 0.000 1.261 41 Y CB 0.442 38.915 38.460 0.022 0.000 1.358 41 Y HN 0.028 nan 8.280 nan 0.000 0.513 42 L N 0.535 121.833 121.223 0.126 0.000 2.012 42 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 42 L C 2.647 179.525 176.870 0.014 0.000 1.073 42 L CA 2.741 57.603 54.840 0.036 0.000 0.748 42 L CB -1.809 40.289 42.059 0.065 0.000 0.891 42 L HN 0.431 nan 8.230 nan 0.000 0.431 43 T N -3.027 111.554 114.554 0.044 0.000 2.777 43 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 43 T C 1.989 176.698 174.700 0.015 0.000 1.040 43 T CA 0.947 63.066 62.100 0.031 0.000 1.141 43 T CB -0.173 68.722 68.868 0.045 0.000 0.868 43 T HN 0.067 nan 8.240 nan 0.000 0.444 44 K N 1.285 121.699 120.400 0.023 0.000 2.057 44 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 44 K C 2.267 178.838 176.600 -0.048 0.000 1.049 44 K CA 1.594 57.886 56.287 0.008 0.000 0.931 44 K CB -0.235 32.295 32.500 0.050 0.000 0.714 44 K HN 0.601 nan 8.250 nan 0.000 0.440 45 E N 0.100 120.231 120.200 -0.114 0.000 2.021 45 E HA -0.045 4.305 4.350 -0.000 0.000 0.189 45 E C 1.268 177.818 176.600 -0.084 0.000 0.980 45 E CA 0.616 56.926 56.400 -0.151 0.000 0.803 45 E CB 0.080 29.618 29.700 -0.269 0.000 0.766 45 E HN 0.169 nan 8.360 nan 0.000 0.449 46 L N 1.266 122.452 121.223 -0.062 0.000 2.862 46 L HA 0.173 4.513 4.340 -0.000 0.000 0.240 46 L C 1.462 178.321 176.870 -0.018 0.000 1.283 46 L CA -0.581 54.238 54.840 -0.035 0.000 1.117 46 L CB 0.001 42.046 42.059 -0.024 0.000 1.444 46 L HN 0.143 nan 8.230 nan 0.000 0.456 47 A N 0.552 123.361 122.820 -0.018 0.000 1.835 47 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 47 A C 2.339 179.920 177.584 -0.006 0.000 1.199 47 A CA 1.564 53.597 52.037 -0.006 0.000 0.615 47 A CB -0.272 18.726 19.000 -0.002 0.000 0.838 47 A HN 0.443 nan 8.150 nan 0.000 0.444 48 K N -0.180 120.215 120.400 -0.009 0.000 2.211 48 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 48 K C 1.757 178.353 176.600 -0.007 0.000 1.047 48 K CA 1.095 57.378 56.287 -0.007 0.000 0.935 48 K CB -0.282 32.213 32.500 -0.009 0.000 0.728 48 K HN 0.393 nan 8.250 nan 0.000 0.452 49 A N 0.529 123.344 122.820 -0.008 0.000 2.239 49 A HA 0.030 4.350 4.320 -0.000 0.000 0.209 49 A C 0.200 177.783 177.584 -0.002 0.000 1.171 49 A CA 0.698 52.732 52.037 -0.006 0.000 0.768 49 A CB -0.169 18.826 19.000 -0.009 0.000 0.790 49 A HN 0.282 nan 8.150 nan 0.000 0.478 50 S N -1.246 114.453 115.700 -0.002 0.000 3.488 50 S HA -0.125 4.345 4.470 -0.000 0.000 0.492 50 S C -0.266 174.338 174.600 0.007 0.000 0.779 50 S CA 0.526 58.726 58.200 0.001 0.000 1.378 50 S CB -1.606 61.594 63.200 -0.001 0.000 0.924 50 S HN 1.335 nan 8.310 nan 0.000 0.719 51 V N 4.044 123.964 119.914 0.010 0.000 2.432 51 V HA 0.595 4.715 4.120 -0.000 0.000 0.275 51 V C 0.931 177.040 176.094 0.025 0.000 1.043 51 V CA 0.336 62.650 62.300 0.023 0.000 0.925 51 V CB 1.816 33.654 31.823 0.024 0.000 0.985 51 V HN 0.813 nan 8.190 nan 0.000 0.466 52 S N 5.682 121.409 115.700 0.045 0.000 2.354 52 S HA 0.366 4.836 4.470 -0.000 0.000 0.209 52 S C 0.437 175.053 174.600 0.028 0.000 1.248 52 S CA -0.007 58.213 58.200 0.034 0.000 1.211 52 S CB 0.100 63.334 63.200 0.057 0.000 0.896 52 S HN 1.008 nan 8.310 nan 0.000 0.447 53 R N 0.852 121.350 120.500 -0.004 0.000 2.801 53 R HA 0.441 4.781 4.340 -0.000 0.000 0.273 53 R C -0.429 175.899 176.300 0.047 0.000 1.080 53 R CA 0.026 56.099 56.100 -0.045 0.000 1.197 53 R CB 0.126 30.308 30.300 -0.196 0.000 1.109 53 R HN 0.580 nan 8.270 nan 0.000 0.535 54 I N 2.335 122.939 120.570 0.057 0.000 2.714 54 I HA 0.185 4.355 4.170 -0.000 0.000 0.274 54 I C -0.791 175.397 176.117 0.118 0.000 1.261 54 I CA -1.009 60.363 61.300 0.120 0.000 1.008 54 I CB 1.269 39.329 38.000 0.100 0.000 1.289 54 I HN 0.662 nan 8.210 nan 0.000 0.529 55 V N 4.319 124.326 119.914 0.156 0.000 3.264 55 V HA 0.588 4.708 4.120 -0.000 0.000 0.304 55 V C 0.064 176.243 176.094 0.142 0.000 1.086 55 V CA -0.214 62.170 62.300 0.140 0.000 1.090 55 V CB 1.571 33.495 31.823 0.167 0.000 1.112 55 V HN 0.515 nan 8.190 nan 0.000 0.472 56 I N 1.002 121.665 120.570 0.155 0.000 2.644 56 I HA 0.506 4.676 4.170 -0.000 0.000 0.291 56 I C -0.974 175.316 176.117 0.289 0.000 1.180 56 I CA -0.382 61.032 61.300 0.190 0.000 1.040 56 I CB 2.370 40.486 38.000 0.194 0.000 1.255 56 I HN 0.798 nan 8.210 nan 0.000 0.422 57 E N 5.866 126.196 120.200 0.218 0.000 2.241 57 E HA 0.442 4.792 4.350 -0.000 0.000 0.263 57 E C -1.129 175.538 176.600 0.111 0.000 0.882 57 E CA -0.917 55.622 56.400 0.233 0.000 0.769 57 E CB 2.124 31.921 29.700 0.161 0.000 1.185 57 E HN 0.509 nan 8.360 nan 0.000 0.415 58 R N 2.458 122.987 120.500 0.049 0.000 2.402 58 R HA 0.344 4.684 4.340 -0.000 0.000 0.290 58 R C -2.335 173.935 176.300 -0.050 0.000 1.321 58 R CA -1.503 54.539 56.100 -0.097 0.000 1.283 58 R CB 0.326 30.429 30.300 -0.328 0.000 1.111 58 R HN 0.257 nan 8.270 nan 0.000 0.578 59 P HA -0.088 nan 4.420 nan 0.000 0.330 59 P C 0.084 177.383 177.300 -0.002 0.000 1.436 59 P CA -0.194 62.923 63.100 0.028 0.000 0.845 59 P CB 0.180 31.898 31.700 0.030 0.000 2.027 60 A N 0.031 122.854 122.820 0.006 0.000 3.092 60 A HA 0.000 4.320 4.320 -0.000 0.000 0.278 60 A C 0.470 178.037 177.584 -0.027 0.000 1.956 60 A CA 0.262 52.296 52.037 -0.004 0.000 1.501 60 A CB -1.639 17.363 19.000 0.004 0.000 0.977 60 A HN 0.382 nan 8.150 nan 0.000 0.607 61 K N -0.499 119.869 120.400 -0.054 0.000 3.125 61 K HA -0.137 4.183 4.320 -0.000 0.000 0.268 61 K C 0.250 176.810 176.600 -0.067 0.000 1.078 61 K CA 1.119 57.361 56.287 -0.074 0.000 0.775 61 K CB -1.888 30.576 32.500 -0.058 0.000 1.253 61 K HN 0.749 nan 8.250 nan 0.000 0.486 62 S N -0.276 115.384 115.700 -0.067 0.000 2.894 62 S HA 0.874 5.344 4.470 -0.000 0.000 0.298 62 S C -0.887 173.672 174.600 -0.069 0.000 1.054 62 S CA -0.508 57.661 58.200 -0.052 0.000 0.903 62 S CB 1.573 64.757 63.200 -0.025 0.000 1.356 62 S HN 0.380 nan 8.310 nan 0.000 0.626 63 I N 1.541 122.086 120.570 -0.041 0.000 2.693 63 I HA 0.264 4.434 4.170 -0.000 0.000 0.271 63 I C 0.380 176.496 176.117 -0.001 0.000 1.408 63 I CA -0.325 60.954 61.300 -0.035 0.000 1.179 63 I CB 0.594 38.557 38.000 -0.061 0.000 1.497 63 I HN 0.680 nan 8.210 nan 0.000 0.434 64 R N 3.828 124.341 120.500 0.022 0.000 2.055 64 R HA 0.124 4.464 4.340 -0.000 0.000 0.228 64 R C 0.292 176.613 176.300 0.036 0.000 1.143 64 R CA 1.211 57.329 56.100 0.031 0.000 0.945 64 R CB -0.061 30.265 30.300 0.043 0.000 0.841 64 R HN 0.521 nan 8.270 nan 0.000 0.429 65 V N 2.319 122.267 119.914 0.056 0.000 4.438 65 V HA -0.190 3.930 4.120 -0.000 0.000 0.425 65 V C -0.489 175.638 176.094 0.055 0.000 0.682 65 V CA 0.865 63.203 62.300 0.064 0.000 1.725 65 V CB -1.547 30.306 31.823 0.050 0.000 2.088 65 V HN 0.420 nan 8.190 nan 0.000 0.484 66 T N 6.442 121.039 114.554 0.071 0.000 2.845 66 T HA 0.626 4.976 4.350 -0.000 0.000 0.288 66 T C 0.325 175.064 174.700 0.064 0.000 0.980 66 T CA -0.501 61.618 62.100 0.031 0.000 1.071 66 T CB 1.565 70.431 68.868 -0.004 0.000 0.941 66 T HN 0.457 nan 8.240 nan 0.000 0.487 67 I N 3.850 124.423 120.570 0.006 0.000 2.523 67 I HA 0.130 4.300 4.170 -0.000 0.000 0.281 67 I C 0.707 176.843 176.117 0.031 0.000 1.126 67 I CA -0.650 60.679 61.300 0.048 0.000 1.187 67 I CB -0.655 37.361 38.000 0.027 0.000 1.478 67 I HN 0.638 nan 8.210 nan 0.000 0.522 68 H N 3.211 122.293 119.070 0.020 0.000 3.216 68 H HA 0.041 4.597 4.556 -0.000 0.000 0.283 68 H C 0.515 175.848 175.328 0.009 0.000 0.921 68 H CA 0.870 56.926 56.048 0.015 0.000 1.419 68 H CB 0.729 30.501 29.762 0.017 0.000 1.460 68 H HN 0.403 nan 8.280 nan 0.000 0.553 69 T N 0.927 115.527 114.554 0.076 0.000 2.889 69 T HA 0.439 4.789 4.350 -0.000 0.000 0.315 69 T C 0.774 175.491 174.700 0.028 0.000 1.291 69 T CA 0.012 62.140 62.100 0.046 0.000 1.028 69 T CB 1.392 70.274 68.868 0.024 0.000 1.235 69 T HN 0.561 nan 8.240 nan 0.000 0.491 70 A N 3.107 125.939 122.820 0.021 0.000 1.897 70 A HA 0.224 4.544 4.320 -0.000 0.000 0.215 70 A C 1.101 178.689 177.584 0.006 0.000 1.181 70 A CA 0.788 52.833 52.037 0.013 0.000 0.620 70 A CB -0.132 18.874 19.000 0.009 0.000 0.821 70 A HN 0.735 nan 8.150 nan 0.000 0.443 71 R N 0.141 120.643 120.500 0.003 0.000 2.423 71 R HA 0.245 4.585 4.340 -0.000 0.000 0.293 71 R C -2.259 174.039 176.300 -0.004 0.000 1.196 71 R CA -1.663 54.437 56.100 -0.001 0.000 1.262 71 R CB 0.919 31.217 30.300 -0.003 0.000 1.116 71 R HN 0.307 nan 8.270 nan 0.000 0.566 72 P HA -0.099 nan 4.420 nan 0.000 0.226 72 P C 1.165 178.459 177.300 -0.010 0.000 1.153 72 P CA 0.908 64.002 63.100 -0.010 0.000 0.777 72 P CB 0.411 32.103 31.700 -0.013 0.000 0.794 73 G N 0.736 109.531 108.800 -0.008 0.000 2.408 73 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 73 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 73 G C 1.440 176.334 174.900 -0.009 0.000 1.150 73 G CA 0.091 45.187 45.100 -0.008 0.000 0.776 73 G HN 0.335 nan 8.290 nan 0.000 0.542 74 I N 0.496 121.061 120.570 -0.009 0.000 3.684 74 I HA 0.115 4.285 4.170 -0.000 0.000 0.304 74 I C 1.819 177.928 176.117 -0.013 0.000 1.278 74 I CA 0.126 61.420 61.300 -0.011 0.000 1.272 74 I CB 0.332 38.326 38.000 -0.010 0.000 1.029 74 I HN 0.024 nan 8.210 nan 0.000 0.458 75 V N 0.770 120.676 119.914 -0.013 0.000 2.795 75 V HA -0.008 4.112 4.120 -0.000 0.000 0.243 75 V C 1.872 177.958 176.094 -0.014 0.000 1.069 75 V CA 1.205 63.496 62.300 -0.015 0.000 1.089 75 V CB 0.468 32.283 31.823 -0.013 0.000 0.756 75 V HN 0.280 nan 8.190 nan 0.000 0.471 76 I N -1.049 119.513 120.570 -0.013 0.000 3.098 76 I HA 0.370 4.540 4.170 -0.000 0.000 0.241 76 I C 2.202 178.312 176.117 -0.010 0.000 1.081 76 I CA 1.033 62.327 61.300 -0.011 0.000 1.487 76 I CB -0.801 37.192 38.000 -0.011 0.000 1.366 76 I HN 0.361 nan 8.210 nan 0.000 0.463 77 G N 1.879 110.673 108.800 -0.010 0.000 3.284 77 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.351 77 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.351 77 G C 0.848 175.743 174.900 -0.008 0.000 1.232 77 G CA 0.832 45.927 45.100 -0.009 0.000 1.001 77 G HN 0.400 nan 8.290 nan 0.000 0.639 78 K N 1.583 121.978 120.400 -0.008 0.000 2.408 78 K HA 0.276 4.596 4.320 -0.000 0.000 0.231 78 K C 0.227 176.823 176.600 -0.007 0.000 1.261 78 K CA 0.383 56.666 56.287 -0.007 0.000 1.193 78 K CB -0.459 32.037 32.500 -0.007 0.000 1.431 78 K HN 0.316 nan 8.250 nan 0.000 0.243 79 K N 0.969 121.365 120.400 -0.006 0.000 3.177 79 K HA -0.242 4.078 4.320 -0.000 0.000 0.266 79 K C 0.646 177.243 176.600 -0.006 0.000 0.937 79 K CA 1.048 57.331 56.287 -0.006 0.000 0.702 79 K CB -1.853 30.644 32.500 -0.005 0.000 1.365 79 K HN 0.951 nan 8.250 nan 0.000 0.466 80 G N -0.955 107.840 108.800 -0.007 0.000 2.176 80 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.253 80 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.253 80 G C 0.791 175.686 174.900 -0.008 0.000 0.979 80 G CA 0.402 45.498 45.100 -0.007 0.000 0.641 80 G HN 0.403 nan 8.290 nan 0.000 0.530 81 E N 1.024 121.219 120.200 -0.008 0.000 2.118 81 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 81 E C 1.719 178.312 176.600 -0.011 0.000 0.992 81 E CA 1.913 58.309 56.400 -0.008 0.000 0.804 81 E CB -0.229 29.466 29.700 -0.008 0.000 0.741 81 E HN 0.583 nan 8.360 nan 0.000 0.458 82 D N -0.585 119.807 120.400 -0.012 0.000 2.317 82 D HA -0.095 4.545 4.640 -0.000 0.000 0.211 82 D C 1.781 178.070 176.300 -0.018 0.000 0.966 82 D CA 0.895 54.885 54.000 -0.016 0.000 0.876 82 D CB 0.162 40.952 40.800 -0.017 0.000 0.927 82 D HN 0.240 nan 8.370 nan 0.000 0.519 83 V N -1.634 118.272 119.914 -0.014 0.000 3.541 83 V HA 0.096 4.216 4.120 -0.000 0.000 0.267 83 V C 1.755 177.843 176.094 -0.009 0.000 1.213 83 V CA 0.682 62.975 62.300 -0.012 0.000 1.149 83 V CB 0.210 32.028 31.823 -0.009 0.000 0.822 83 V HN -0.048 nan 8.190 nan 0.000 0.462 84 E N 1.185 121.380 120.200 -0.009 0.000 2.170 84 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 84 E C 1.639 178.236 176.600 -0.005 0.000 0.981 84 E CA 0.501 56.899 56.400 -0.004 0.000 0.830 84 E CB -0.007 29.691 29.700 -0.004 0.000 0.775 84 E HN 0.496 nan 8.360 nan 0.000 0.470 85 K N 0.556 120.947 120.400 -0.015 0.000 2.585 85 K HA -0.035 4.285 4.320 -0.000 0.000 0.194 85 K C 1.593 178.171 176.600 -0.037 0.000 1.037 85 K CA 0.431 56.703 56.287 -0.026 0.000 0.964 85 K CB 0.168 32.644 32.500 -0.040 0.000 0.787 85 K HN 0.272 nan 8.250 nan 0.000 0.488 86 L N -1.795 119.417 121.223 -0.019 0.000 2.806 86 L HA 0.150 4.490 4.340 -0.000 0.000 0.242 86 L C 2.098 178.978 176.870 0.017 0.000 1.068 86 L CA -0.216 54.618 54.840 -0.010 0.000 0.923 86 L CB -0.026 42.023 42.059 -0.018 0.000 1.364 86 L HN -0.086 nan 8.230 nan 0.000 0.511 87 R N 0.914 121.420 120.500 0.011 0.000 2.187 87 R HA -0.135 4.205 4.340 -0.000 0.000 0.215 87 R C 2.151 178.465 176.300 0.023 0.000 1.106 87 R CA 1.447 57.555 56.100 0.014 0.000 0.869 87 R CB -0.342 29.962 30.300 0.007 0.000 0.789 87 R HN -0.013 nan 8.270 nan 0.000 0.447 88 K N 1.073 121.485 120.400 0.020 0.000 2.113 88 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 88 K C 1.995 178.621 176.600 0.043 0.000 1.047 88 K CA 1.576 57.877 56.287 0.023 0.000 0.928 88 K CB -0.359 32.152 32.500 0.018 0.000 0.716 88 K HN 0.092 nan 8.250 nan 0.000 0.446 89 V N 1.228 121.178 119.914 0.061 0.000 2.282 89 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 89 V C 2.361 178.556 176.094 0.168 0.000 1.057 89 V CA 2.088 64.463 62.300 0.124 0.000 1.032 89 V CB -0.659 31.232 31.823 0.113 0.000 0.645 89 V HN 0.396 nan 8.190 nan 0.000 0.447 90 V N -2.045 117.949 119.914 0.134 0.000 3.647 90 V HA 0.485 4.605 4.120 -0.000 0.000 0.279 90 V C 1.773 177.895 176.094 0.047 0.000 1.314 90 V CA 0.974 63.345 62.300 0.118 0.000 1.125 90 V CB -0.099 31.801 31.823 0.128 0.000 0.907 90 V HN 0.332 nan 8.190 nan 0.000 0.434 91 A N -0.413 122.428 122.820 0.035 0.000 2.275 91 A HA 0.228 4.548 4.320 -0.000 0.000 0.212 91 A C 1.513 179.098 177.584 0.000 0.000 1.201 91 A CA 0.988 53.031 52.037 0.010 0.000 0.843 91 A CB -0.159 18.846 19.000 0.009 0.000 0.873 91 A HN 0.574 nan 8.150 nan 0.000 0.492 92 D N -0.950 119.454 120.400 0.006 0.000 3.105 92 D HA 0.028 4.668 4.640 -0.000 0.000 0.291 92 D C 1.413 177.696 176.300 -0.028 0.000 1.218 92 D CA 0.232 54.227 54.000 -0.008 0.000 1.029 92 D CB -0.052 40.751 40.800 0.004 0.000 1.207 92 D HN 0.133 nan 8.370 nan 0.000 0.437 93 I N 0.836 121.383 120.570 -0.037 0.000 2.953 93 I HA -0.012 4.158 4.170 -0.000 0.000 0.271 93 I C 1.528 177.599 176.117 -0.076 0.000 1.286 93 I CA 0.845 62.097 61.300 -0.081 0.000 1.449 93 I CB -0.374 37.529 38.000 -0.160 0.000 1.086 93 I HN 0.070 nan 8.210 nan 0.000 0.483 94 A N -0.504 122.282 122.820 -0.056 0.000 2.132 94 A HA 0.460 4.780 4.320 -0.000 0.000 0.213 94 A C 2.168 179.705 177.584 -0.078 0.000 1.154 94 A CA 0.768 52.764 52.037 -0.068 0.000 0.753 94 A CB -0.622 18.346 19.000 -0.053 0.000 0.826 94 A HN 0.692 nan 8.150 nan 0.000 0.469 95 G N -1.309 107.452 108.800 -0.064 0.000 2.498 95 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.229 95 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.229 95 G C 0.646 175.511 174.900 -0.058 0.000 1.156 95 G CA 0.861 45.923 45.100 -0.063 0.000 0.680 95 G HN 1.823 nan 8.290 nan 0.000 0.512 96 V N -1.866 118.009 119.914 -0.065 0.000 3.019 96 V HA 0.882 5.002 4.120 -0.000 0.000 0.317 96 V C -2.359 173.708 176.094 -0.045 0.000 1.094 96 V CA -2.456 59.809 62.300 -0.058 0.000 1.000 96 V CB 1.545 33.323 31.823 -0.075 0.000 1.060 96 V HN 0.130 nan 8.190 nan 0.000 0.443 97 P HA 0.291 nan 4.420 nan 0.000 0.264 97 P C -0.631 176.655 177.300 -0.023 0.000 1.179 97 P CA 0.607 63.692 63.100 -0.024 0.000 0.763 97 P CB 0.330 32.018 31.700 -0.020 0.000 0.806 98 A N 2.901 125.713 122.820 -0.013 0.000 2.304 98 A HA 0.306 4.626 4.320 -0.000 0.000 0.314 98 A C 0.105 177.689 177.584 -0.001 0.000 1.187 98 A CA -0.450 51.583 52.037 -0.007 0.000 0.810 98 A CB 0.502 19.502 19.000 -0.000 0.000 1.183 98 A HN 0.535 nan 8.150 nan 0.000 0.487 99 Q N 3.109 122.910 119.800 0.001 0.000 3.122 99 Q HA 0.258 4.598 4.340 -0.000 0.000 0.360 99 Q C 0.019 176.023 176.000 0.007 0.000 1.300 99 Q CA -0.623 55.182 55.803 0.004 0.000 0.982 99 Q CB -0.463 28.279 28.738 0.005 0.000 1.534 99 Q HN 0.810 nan 8.270 nan 0.000 0.474 100 I N 1.873 122.446 120.570 0.006 0.000 3.359 100 I HA -0.269 3.901 4.170 -0.000 0.000 0.356 100 I C -1.245 174.873 176.117 0.003 0.000 1.184 100 I CA 1.296 62.600 61.300 0.006 0.000 1.514 100 I CB 0.100 38.102 38.000 0.004 0.000 1.274 100 I HN 0.502 nan 8.210 nan 0.000 0.488 101 N N 7.119 125.820 118.700 0.002 0.000 2.396 101 N HA 0.687 5.427 4.740 -0.000 0.000 0.275 101 N C -1.138 174.359 175.510 -0.022 0.000 1.218 101 N CA -0.324 52.721 53.050 -0.009 0.000 0.812 101 N CB 1.885 40.369 38.487 -0.005 0.000 1.592 101 N HN 0.657 nan 8.380 nan 0.000 0.480 102 I N -2.345 118.199 120.570 -0.044 0.000 2.894 102 I HA 0.952 5.122 4.170 -0.000 0.000 0.302 102 I C -1.133 174.911 176.117 -0.122 0.000 1.188 102 I CA -1.076 60.182 61.300 -0.069 0.000 1.014 102 I CB 2.289 40.263 38.000 -0.043 0.000 1.242 102 I HN 0.463 nan 8.210 nan 0.000 0.430 103 A N 3.315 126.014 122.820 -0.202 0.000 2.386 103 A HA 0.671 4.991 4.320 -0.000 0.000 0.311 103 A C -0.847 176.649 177.584 -0.147 0.000 1.068 103 A CA -0.573 51.308 52.037 -0.261 0.000 0.743 103 A CB 1.742 20.359 19.000 -0.638 0.000 1.258 103 A HN 0.890 nan 8.150 nan 0.000 0.429 104 E N 0.729 120.881 120.200 -0.081 0.000 2.250 104 E HA 0.622 4.972 4.350 -0.000 0.000 0.265 104 E C -1.443 175.162 176.600 0.009 0.000 1.033 104 E CA -0.529 55.856 56.400 -0.026 0.000 0.888 104 E CB 1.503 31.192 29.700 -0.019 0.000 1.151 104 E HN 0.365 nan 8.360 nan 0.000 0.412 105 V N 4.831 124.758 119.914 0.022 0.000 2.357 105 V HA 0.239 4.359 4.120 -0.000 0.000 0.281 105 V C -0.219 175.888 176.094 0.022 0.000 1.015 105 V CA -0.945 61.378 62.300 0.038 0.000 0.827 105 V CB 0.938 32.790 31.823 0.049 0.000 1.018 105 V HN 0.616 nan 8.190 nan 0.000 0.432 106 R N 4.255 124.766 120.500 0.019 0.000 2.438 106 R HA 0.299 4.639 4.340 -0.000 0.000 0.287 106 R C -0.165 176.141 176.300 0.010 0.000 1.077 106 R CA -0.316 55.791 56.100 0.012 0.000 1.034 106 R CB -0.174 30.132 30.300 0.009 0.000 0.993 106 R HN 0.735 nan 8.270 nan 0.000 0.459 107 K N 2.365 122.768 120.400 0.006 0.000 4.361 107 K HA -0.103 4.217 4.320 -0.000 0.000 0.294 107 K C -1.932 174.671 176.600 0.005 0.000 0.970 107 K CA 0.513 56.802 56.287 0.004 0.000 0.913 107 K CB -0.779 31.722 32.500 0.002 0.000 1.583 107 K HN 0.584 nan 8.250 nan 0.000 0.438 108 P HA -0.175 nan 4.420 nan 0.000 0.221 108 P C 0.920 178.221 177.300 0.001 0.000 1.150 108 P CA 1.182 64.285 63.100 0.005 0.000 0.800 108 P CB 0.318 32.020 31.700 0.004 0.000 0.787 109 E N -0.296 119.905 120.200 0.001 0.000 2.515 109 E HA -0.066 4.284 4.350 -0.000 0.000 0.201 109 E C 1.681 178.283 176.600 0.004 0.000 1.071 109 E CA 0.266 56.666 56.400 0.001 0.000 0.880 109 E CB -0.978 28.722 29.700 0.001 0.000 0.828 109 E HN 0.232 nan 8.360 nan 0.000 0.540 110 L N -0.679 120.546 121.223 0.003 0.000 2.590 110 L HA 0.191 4.531 4.340 -0.000 0.000 0.227 110 L C 0.265 177.137 176.870 0.002 0.000 1.099 110 L CA -0.043 54.800 54.840 0.005 0.000 0.872 110 L CB 0.464 42.523 42.059 -0.001 0.000 1.088 110 L HN -0.106 nan 8.230 nan 0.000 0.479 111 D N 0.231 120.629 120.400 -0.003 0.000 2.351 111 D HA 0.138 4.778 4.640 -0.000 0.000 0.251 111 D C 1.103 177.386 176.300 -0.027 0.000 1.137 111 D CA 0.659 54.652 54.000 -0.011 0.000 0.879 111 D CB 2.128 42.923 40.800 -0.008 0.000 1.181 111 D HN 0.273 nan 8.370 nan 0.000 0.448 112 A N 4.881 127.678 122.820 -0.039 0.000 1.908 112 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 112 A C 1.985 179.497 177.584 -0.121 0.000 1.181 112 A CA 1.600 53.591 52.037 -0.076 0.000 0.627 112 A CB -0.266 18.685 19.000 -0.082 0.000 0.818 112 A HN 0.661 nan 8.150 nan 0.000 0.445 113 K N -0.781 119.558 120.400 -0.102 0.000 2.228 113 K HA 0.148 4.468 4.320 -0.000 0.000 0.202 113 K C 1.787 178.340 176.600 -0.078 0.000 1.051 113 K CA 0.540 56.763 56.287 -0.107 0.000 0.960 113 K CB -0.137 32.314 32.500 -0.081 0.000 0.743 113 K HN 0.481 nan 8.250 nan 0.000 0.458 114 L N -0.149 121.043 121.223 -0.052 0.000 2.102 114 L HA -0.071 4.269 4.340 -0.000 0.000 0.202 114 L C 2.232 179.081 176.870 -0.035 0.000 1.076 114 L CA 0.568 55.387 54.840 -0.034 0.000 0.761 114 L CB -0.301 41.747 42.059 -0.017 0.000 0.921 114 L HN 0.046 nan 8.230 nan 0.000 0.444 115 V N 0.164 120.057 119.914 -0.035 0.000 2.759 115 V HA -0.203 3.917 4.120 -0.000 0.000 0.256 115 V C 2.473 178.544 176.094 -0.039 0.000 1.080 115 V CA 1.558 63.842 62.300 -0.027 0.000 1.101 115 V CB 0.032 31.847 31.823 -0.013 0.000 0.698 115 V HN 0.418 nan 8.190 nan 0.000 0.477 116 A N -0.410 122.370 122.820 -0.067 0.000 1.872 116 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 116 A C 1.947 179.491 177.584 -0.067 0.000 1.187 116 A CA 1.637 53.621 52.037 -0.088 0.000 0.614 116 A CB -0.571 18.338 19.000 -0.152 0.000 0.826 116 A HN 0.579 nan 8.150 nan 0.000 0.442 117 D N -0.265 120.099 120.400 -0.060 0.000 2.264 117 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 117 D C 2.139 178.422 176.300 -0.029 0.000 0.966 117 D CA 1.312 55.285 54.000 -0.045 0.000 0.864 117 D CB -0.256 40.522 40.800 -0.038 0.000 0.933 117 D HN 0.438 nan 8.370 nan 0.000 0.499 118 S N 0.593 116.277 115.700 -0.026 0.000 2.359 118 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 118 S C 1.920 176.512 174.600 -0.013 0.000 1.035 118 S CA 0.757 58.947 58.200 -0.017 0.000 1.018 118 S CB -0.197 62.993 63.200 -0.016 0.000 0.876 118 S HN 0.229 nan 8.310 nan 0.000 0.448 119 I N 0.712 121.274 120.570 -0.014 0.000 3.428 119 I HA 0.030 4.200 4.170 -0.000 0.000 0.286 119 I C 1.354 177.468 176.117 -0.004 0.000 1.287 119 I CA 0.631 61.929 61.300 -0.002 0.000 1.396 119 I CB -0.316 37.688 38.000 0.007 0.000 1.062 119 I HN 0.259 nan 8.210 nan 0.000 0.471 120 T N -0.544 113.997 114.554 -0.021 0.000 3.163 120 T HA 0.130 4.480 4.350 -0.000 0.000 0.252 120 T C 1.391 176.079 174.700 -0.019 0.000 1.056 120 T CA 0.453 62.534 62.100 -0.032 0.000 0.947 120 T CB 0.126 68.960 68.868 -0.056 0.000 1.016 120 T HN 0.152 nan 8.240 nan 0.000 0.554 121 S N 0.734 116.430 115.700 -0.007 0.000 2.787 121 S HA 0.076 4.546 4.470 -0.000 0.000 0.255 121 S C 1.589 176.193 174.600 0.007 0.000 1.051 121 S CA -0.502 57.699 58.200 0.001 0.000 1.124 121 S CB 0.469 63.668 63.200 -0.002 0.000 1.104 121 S HN 0.624 nan 8.310 nan 0.000 0.623 122 Q N 0.092 119.897 119.800 0.009 0.000 2.245 122 Q HA 0.396 4.736 4.340 -0.000 0.000 0.250 122 Q C 1.511 177.527 176.000 0.027 0.000 0.830 122 Q CA -0.070 55.741 55.803 0.013 0.000 0.950 122 Q CB -0.203 28.538 28.738 0.004 0.000 1.124 122 Q HN 0.312 nan 8.270 nan 0.000 0.502 123 L N 1.125 122.369 121.223 0.034 0.000 2.376 123 L HA -0.050 4.290 4.340 -0.000 0.000 0.219 123 L C 0.652 177.557 176.870 0.058 0.000 1.133 123 L CA 0.966 55.841 54.840 0.059 0.000 0.816 123 L CB 0.364 42.459 42.059 0.060 0.000 0.933 123 L HN 0.184 nan 8.230 nan 0.000 0.449 124 E N -0.907 119.318 120.200 0.041 0.000 2.474 124 E HA 0.055 4.405 4.350 -0.000 0.000 0.195 124 E C 1.133 177.755 176.600 0.037 0.000 1.039 124 E CA 0.098 56.523 56.400 0.043 0.000 0.881 124 E CB 0.273 29.999 29.700 0.043 0.000 0.970 124 E HN 0.159 nan 8.360 nan 0.000 0.486 125 R N 0.718 121.239 120.500 0.035 0.000 2.432 125 R HA 0.250 4.590 4.340 -0.000 0.000 0.260 125 R C -0.203 176.116 176.300 0.031 0.000 0.935 125 R CA -0.211 55.905 56.100 0.027 0.000 1.080 125 R CB 0.314 30.625 30.300 0.018 0.000 1.155 125 R HN -0.039 nan 8.270 nan 0.000 0.531 126 R N 0.401 120.930 120.500 0.047 0.000 3.332 126 R HA -0.079 4.261 4.340 -0.000 0.000 0.263 126 R C 0.797 177.120 176.300 0.038 0.000 1.053 126 R CA 0.923 57.057 56.100 0.058 0.000 0.705 126 R CB -2.953 27.379 30.300 0.054 0.000 1.166 126 R HN 0.286 nan 8.270 nan 0.000 0.427 127 V N -2.802 117.131 119.914 0.031 0.000 3.596 127 V HA 0.329 4.449 4.120 -0.000 0.000 0.289 127 V C 1.007 177.086 176.094 -0.024 0.000 1.336 127 V CA 0.371 62.672 62.300 0.001 0.000 1.137 127 V CB -0.205 31.616 31.823 -0.004 0.000 0.966 127 V HN 0.420 nan 8.190 nan 0.000 0.428 128 M N 0.415 120.018 119.600 0.004 0.000 4.045 128 M HA -0.211 4.269 4.480 -0.000 0.000 0.157 128 M C 0.685 176.902 176.300 -0.139 0.000 1.532 128 M CA 0.612 55.867 55.300 -0.075 0.000 1.096 128 M CB -0.925 31.557 32.600 -0.198 0.000 1.346 128 M HN 0.638 nan 8.290 nan 0.000 0.192 129 F N 2.258 122.209 119.950 0.003 0.000 2.085 129 F HA -0.282 4.245 4.527 0.000 0.000 0.299 129 F C 1.820 177.598 175.800 -0.037 0.000 1.096 129 F CA 2.067 60.065 58.000 -0.005 0.000 1.227 129 F CB -0.812 38.201 39.000 0.022 0.000 0.983 129 F HN 0.618 nan 8.300 nan 0.000 0.482 130 R N 0.841 120.707 120.500 -1.057 0.000 2.196 130 R HA -0.219 4.121 4.340 -0.000 0.000 0.227 130 R C 2.398 178.472 176.300 -0.376 0.000 1.108 130 R CA 2.531 58.217 56.100 -0.689 0.000 0.884 130 R CB -0.751 29.108 30.300 -0.735 0.000 0.839 130 R HN 0.348 nan 8.270 nan 0.000 0.431 131 R N 0.170 120.487 120.500 -0.304 0.000 2.127 131 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 131 R C 2.399 178.599 176.300 -0.166 0.000 1.134 131 R CA 1.229 57.205 56.100 -0.207 0.000 0.975 131 R CB -0.498 29.712 30.300 -0.150 0.000 0.865 131 R HN 0.340 nan 8.270 nan 0.000 0.447 132 A N 2.260 125.001 122.820 -0.132 0.000 1.908 132 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 132 A C 2.295 179.834 177.584 -0.074 0.000 1.181 132 A CA 1.973 53.968 52.037 -0.070 0.000 0.627 132 A CB -0.485 18.507 19.000 -0.014 0.000 0.818 132 A HN 0.387 nan 8.150 nan 0.000 0.445 133 M N -2.145 117.394 119.600 -0.102 0.000 2.248 133 M HA 0.055 4.535 4.480 -0.000 0.000 0.265 133 M C 2.046 178.221 176.300 -0.209 0.000 1.079 133 M CA 1.872 57.110 55.300 -0.103 0.000 1.150 133 M CB -0.609 31.961 32.600 -0.050 0.000 1.366 133 M HN 0.180 nan 8.290 nan 0.000 0.433 134 K N 1.630 121.791 120.400 -0.398 0.000 2.032 134 K HA -0.231 4.089 4.320 -0.000 0.000 0.218 134 K C 2.119 178.614 176.600 -0.176 0.000 1.054 134 K CA 2.266 58.304 56.287 -0.415 0.000 0.941 134 K CB -0.538 31.714 32.500 -0.414 0.000 0.720 134 K HN 0.441 nan 8.250 nan 0.000 0.449 135 R N -0.135 120.284 120.500 -0.135 0.000 2.122 135 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 135 R C 2.319 178.591 176.300 -0.046 0.000 1.129 135 R CA 2.005 58.060 56.100 -0.075 0.000 0.925 135 R CB -0.601 29.660 30.300 -0.065 0.000 0.850 135 R HN 0.382 nan 8.270 nan 0.000 0.431 136 A N -0.135 122.660 122.820 -0.042 0.000 2.093 136 A HA -0.156 4.164 4.320 -0.000 0.000 0.222 136 A C 2.105 179.693 177.584 0.006 0.000 1.162 136 A CA 1.809 53.837 52.037 -0.014 0.000 0.655 136 A CB -0.389 18.608 19.000 -0.005 0.000 0.805 136 A HN 0.261 nan 8.150 nan 0.000 0.461 137 V N -1.356 118.560 119.914 0.003 0.000 2.283 137 V HA -0.213 3.907 4.120 -0.000 0.000 0.239 137 V C 2.427 178.537 176.094 0.027 0.000 1.035 137 V CA 1.801 64.121 62.300 0.034 0.000 1.018 137 V CB -1.084 30.772 31.823 0.055 0.000 0.658 137 V HN 0.521 nan 8.190 nan 0.000 0.459 138 Q N 1.748 121.556 119.800 0.012 0.000 2.124 138 Q HA -0.227 4.113 4.340 -0.000 0.000 0.215 138 Q C 1.073 177.079 176.000 0.011 0.000 1.015 138 Q CA 2.028 57.838 55.803 0.011 0.000 0.890 138 Q CB -0.585 28.153 28.738 -0.001 0.000 0.966 138 Q HN 0.884 nan 8.270 nan 0.000 0.412 139 N N -0.871 117.832 118.700 0.005 0.000 2.739 139 N HA 0.294 5.034 4.740 -0.000 0.000 0.266 139 N C -0.157 175.361 175.510 0.014 0.000 1.168 139 N CA 0.416 53.470 53.050 0.006 0.000 1.055 139 N CB 1.102 39.589 38.487 -0.000 0.000 1.393 139 N HN 0.244 nan 8.380 nan 0.000 0.514 140 A N 1.677 124.510 122.820 0.021 0.000 2.011 140 A HA -0.024 4.296 4.320 -0.000 0.000 0.183 140 A C 1.368 178.972 177.584 0.033 0.000 2.000 140 A CA -0.147 51.908 52.037 0.030 0.000 1.623 140 A CB -0.079 18.948 19.000 0.045 0.000 1.510 140 A HN 0.316 nan 8.150 nan 0.000 0.297 141 M N 0.360 119.982 119.600 0.037 0.000 2.509 141 M HA 0.220 4.700 4.480 -0.000 0.000 0.250 141 M C 1.781 178.095 176.300 0.024 0.000 1.132 141 M CA 1.072 56.394 55.300 0.037 0.000 1.080 141 M CB -0.680 31.947 32.600 0.046 0.000 1.408 141 M HN 0.621 nan 8.290 nan 0.000 0.484 142 R N 0.848 121.359 120.500 0.018 0.000 2.048 142 R HA 0.006 4.346 4.340 -0.000 0.000 0.224 142 R C 0.290 176.595 176.300 0.008 0.000 1.163 142 R CA 0.789 56.895 56.100 0.011 0.000 0.956 142 R CB -0.151 30.154 30.300 0.008 0.000 0.849 142 R HN 0.124 nan 8.270 nan 0.000 0.435 143 L N 2.506 123.733 121.223 0.006 0.000 2.388 143 L HA 0.203 4.543 4.340 -0.000 0.000 0.252 143 L C 0.896 177.765 176.870 -0.000 0.000 1.357 143 L CA 1.074 55.915 54.840 0.003 0.000 1.214 143 L CB 0.008 42.069 42.059 0.002 0.000 1.392 143 L HN 0.675 nan 8.230 nan 0.000 0.432 144 G N 1.863 110.662 108.800 -0.002 0.000 2.582 144 G HA2 0.069 4.029 3.960 -0.000 0.000 0.288 144 G HA3 0.069 4.029 3.960 -0.000 0.000 0.288 144 G C 0.297 175.190 174.900 -0.011 0.000 1.247 144 G CA -0.103 44.991 45.100 -0.010 0.000 0.972 144 G HN 1.647 nan 8.290 nan 0.000 0.557 145 A N -2.387 120.412 122.820 -0.035 0.000 2.439 145 A HA 0.084 4.404 4.320 -0.000 0.000 0.686 145 A C 0.755 178.324 177.584 -0.024 0.000 0.142 145 A CA 2.106 54.115 52.037 -0.047 0.000 0.040 145 A CB -0.904 18.092 19.000 -0.007 0.000 3.973 145 A HN 1.673 nan 8.150 nan 0.000 0.548 146 K N 0.500 120.873 120.400 -0.045 0.000 2.402 146 K HA 0.375 4.695 4.320 -0.000 0.000 0.203 146 K C 0.725 177.487 176.600 0.271 0.000 1.077 146 K CA 0.756 57.087 56.287 0.074 0.000 1.051 146 K CB 1.337 33.858 32.500 0.034 0.000 0.907 146 K HN 1.509 nan 8.250 nan 0.000 0.554 147 G N 1.479 110.461 108.800 0.303 0.000 2.753 147 G HA2 0.579 4.539 3.960 -0.000 0.000 0.297 147 G HA3 0.579 4.539 3.960 -0.000 0.000 0.297 147 G C -2.014 173.043 174.900 0.262 0.000 1.430 147 G CA -0.372 44.949 45.100 0.368 0.000 1.040 147 G HN 0.014 nan 8.290 nan 0.000 0.530 148 I N 0.434 121.129 120.570 0.209 0.000 2.775 148 I HA 0.811 4.981 4.170 -0.000 0.000 0.295 148 I C -1.694 174.554 176.117 0.218 0.000 1.287 148 I CA -1.131 60.292 61.300 0.205 0.000 1.029 148 I CB 2.356 40.447 38.000 0.152 0.000 1.282 148 I HN 0.411 nan 8.210 nan 0.000 0.426 149 K N 7.430 128.008 120.400 0.296 0.000 2.690 149 K HA 0.464 4.784 4.320 -0.000 0.000 0.264 149 K C -1.765 175.135 176.600 0.500 0.000 1.040 149 K CA -0.405 56.087 56.287 0.342 0.000 0.946 149 K CB 1.473 34.132 32.500 0.264 0.000 1.268 149 K HN 0.649 nan 8.250 nan 0.000 0.473 150 V N -0.086 120.058 119.914 0.383 0.000 3.109 150 V HA 0.699 4.819 4.120 -0.000 0.000 0.317 150 V C -0.300 176.061 176.094 0.445 0.000 1.074 150 V CA -0.358 62.154 62.300 0.354 0.000 1.033 150 V CB 1.685 33.624 31.823 0.193 0.000 1.111 150 V HN 0.830 nan 8.190 nan 0.000 0.458 151 E N 1.719 122.150 120.200 0.386 0.000 2.466 151 E HA 0.343 4.693 4.350 -0.000 0.000 0.308 151 E C -1.360 175.392 176.600 0.252 0.000 0.933 151 E CA -0.509 56.135 56.400 0.406 0.000 0.800 151 E CB 2.014 32.056 29.700 0.569 0.000 1.434 151 E HN 1.140 nan 8.360 nan 0.000 0.389 152 V N 1.781 121.823 119.914 0.214 0.000 2.546 152 V HA 0.808 4.928 4.120 -0.000 0.000 0.284 152 V C -0.434 175.711 176.094 0.084 0.000 1.050 152 V CA -0.021 62.353 62.300 0.123 0.000 0.981 152 V CB 1.292 33.187 31.823 0.120 0.000 0.990 152 V HN 0.550 nan 8.190 nan 0.000 0.474 153 S N 2.912 118.633 115.700 0.036 0.000 2.619 153 S HA 0.989 5.459 4.470 -0.000 0.000 0.280 153 S C -0.035 174.549 174.600 -0.027 0.000 1.150 153 S CA -0.055 58.149 58.200 0.007 0.000 0.978 153 S CB 1.102 64.326 63.200 0.041 0.000 1.041 153 S HN 2.202 nan 8.310 nan 0.000 0.485 154 G N 1.810 110.572 108.800 -0.063 0.000 2.352 154 G HA2 0.220 4.180 3.960 -0.000 0.000 0.283 154 G HA3 0.220 4.180 3.960 -0.000 0.000 0.283 154 G C -1.533 173.311 174.900 -0.092 0.000 1.308 154 G CA -1.188 43.879 45.100 -0.055 0.000 0.892 154 G HN 0.542 nan 8.290 nan 0.000 0.504 155 R N 1.212 121.679 120.500 -0.055 0.000 3.572 155 R HA 0.087 4.427 4.340 -0.000 0.000 0.186 155 R C 0.440 176.676 176.300 -0.106 0.000 1.727 155 R CA -0.061 55.997 56.100 -0.069 0.000 1.267 155 R CB -1.200 29.090 30.300 -0.016 0.000 1.318 155 R HN 0.386 nan 8.270 nan 0.000 0.718 156 L N 1.512 122.584 121.223 -0.253 0.000 2.698 156 L HA -0.026 4.314 4.340 -0.000 0.000 0.272 156 L C 1.499 178.298 176.870 -0.119 0.000 1.154 156 L CA 0.627 55.159 54.840 -0.513 0.000 0.964 156 L CB -0.084 41.175 42.059 -1.333 0.000 1.272 156 L HN 0.779 nan 8.230 nan 0.000 0.483 157 G N 2.461 111.344 108.800 0.137 0.000 2.205 157 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.261 157 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.261 157 G C 0.851 175.819 174.900 0.114 0.000 0.980 157 G CA 0.045 45.285 45.100 0.234 0.000 0.632 157 G HN 1.388 nan 8.290 nan 0.000 0.533 158 G N -1.166 107.641 108.800 0.012 0.000 2.154 158 G HA2 0.324 4.284 3.960 -0.000 0.000 0.186 158 G HA3 0.324 4.284 3.960 -0.000 0.000 0.186 158 G C 0.701 175.413 174.900 -0.315 0.000 1.000 158 G CA 0.986 45.957 45.100 -0.214 0.000 0.664 158 G HN 2.254 nan 8.290 nan 0.000 0.513 159 A N 0.181 122.910 122.820 -0.152 0.000 2.540 159 A HA 0.554 4.874 4.320 -0.000 0.000 0.239 159 A C 1.289 178.781 177.584 -0.153 0.000 1.061 159 A CA 1.495 53.460 52.037 -0.121 0.000 0.758 159 A CB 0.237 19.200 19.000 -0.062 0.000 0.991 159 A HN 0.741 nan 8.150 nan 0.000 0.502 160 E N 1.652 121.774 120.200 -0.130 0.000 2.045 160 E HA -0.210 4.140 4.350 -0.000 0.000 0.212 160 E C 0.998 177.553 176.600 -0.075 0.000 1.039 160 E CA 1.907 58.243 56.400 -0.107 0.000 0.860 160 E CB -0.131 29.528 29.700 -0.068 0.000 0.776 160 E HN 0.756 nan 8.360 nan 0.000 0.467 161 I N -0.335 120.204 120.570 -0.052 0.000 2.371 161 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 161 I C -0.120 175.973 176.117 -0.041 0.000 1.028 161 I CA -0.603 60.675 61.300 -0.037 0.000 1.345 161 I CB 0.145 38.131 38.000 -0.023 0.000 1.407 161 I HN 0.095 nan 8.210 nan 0.000 0.501 162 A N 7.707 130.505 122.820 -0.037 0.000 2.407 162 A HA 0.619 4.939 4.320 -0.000 0.000 0.248 162 A C 0.618 178.181 177.584 -0.035 0.000 1.082 162 A CA -0.370 51.642 52.037 -0.042 0.000 0.785 162 A CB 0.503 19.484 19.000 -0.031 0.000 1.020 162 A HN 0.986 nan 8.150 nan 0.000 0.489 163 R N -0.141 120.332 120.500 -0.045 0.000 3.405 163 R HA 0.868 5.208 4.340 -0.000 0.000 0.194 163 R C -0.796 175.491 176.300 -0.022 0.000 1.259 163 R CA -0.011 56.074 56.100 -0.025 0.000 0.805 163 R CB 0.905 31.201 30.300 -0.008 0.000 1.390 163 R HN 0.816 nan 8.270 nan 0.000 0.447 164 T N 0.156 114.720 114.554 0.016 0.000 4.325 164 T HA 0.148 4.498 4.350 -0.000 0.000 0.338 164 T C -1.691 173.133 174.700 0.206 0.000 0.768 164 T CA -0.586 61.550 62.100 0.059 0.000 0.932 164 T CB 0.555 69.444 68.868 0.035 0.000 1.207 164 T HN 0.589 nan 8.240 nan 0.000 0.457 165 E N 2.671 123.043 120.200 0.286 0.000 2.280 165 E HA 0.603 4.953 4.350 -0.000 0.000 0.264 165 E C 0.317 177.316 176.600 0.665 0.000 1.064 165 E CA -0.652 56.080 56.400 0.553 0.000 0.900 165 E CB 1.204 31.166 29.700 0.435 0.000 1.123 165 E HN 0.817 nan 8.360 nan 0.000 0.418 166 W N -0.634 120.801 121.300 0.224 0.000 4.600 166 W HA 0.307 4.967 4.660 0.000 0.000 0.182 166 W C -0.805 175.935 176.519 0.368 0.000 2.575 166 W CA -0.490 56.996 57.345 0.236 0.000 2.151 166 W CB 0.320 29.859 29.460 0.131 0.000 1.520 166 W HN 0.451 nan 8.180 nan 0.000 0.733 167 Y N 2.318 122.373 120.300 -0.408 0.000 2.671 167 Y HA -0.153 4.397 4.550 -0.000 0.000 0.029 167 Y C 0.091 175.974 175.900 -0.028 0.000 1.889 167 Y CA 0.146 58.095 58.100 -0.252 0.000 1.300 167 Y CB -0.644 37.758 38.460 -0.097 0.000 1.958 167 Y HN 0.499 nan 8.280 nan 0.000 0.276 168 R N 2.300 122.825 120.500 0.042 0.000 2.807 168 R HA 0.830 5.170 4.340 -0.000 0.000 0.276 168 R C -1.464 174.883 176.300 0.079 0.000 0.979 168 R CA -0.946 55.223 56.100 0.115 0.000 0.928 168 R CB 2.203 32.571 30.300 0.113 0.000 1.191 168 R HN 0.488 nan 8.270 nan 0.000 0.471 169 E N 1.571 121.832 120.200 0.101 0.000 2.294 169 E HA 0.495 4.845 4.350 -0.000 0.000 0.272 169 E C -0.777 175.879 176.600 0.093 0.000 0.896 169 E CA 0.504 56.953 56.400 0.083 0.000 0.802 169 E CB 1.653 31.408 29.700 0.092 0.000 1.267 169 E HN 0.945 nan 8.360 nan 0.000 0.406 170 G N 3.395 112.238 108.800 0.072 0.000 2.482 170 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.214 170 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.214 170 G C -1.134 173.797 174.900 0.051 0.000 1.271 170 G CA -0.301 44.852 45.100 0.088 0.000 0.944 170 G HN 0.712 nan 8.290 nan 0.000 0.568 171 R N -1.105 119.422 120.500 0.044 0.000 2.437 171 R HA 0.690 5.030 4.340 -0.000 0.000 0.310 171 R C -0.793 175.347 176.300 -0.266 0.000 0.955 171 R CA -0.843 55.188 56.100 -0.115 0.000 0.851 171 R CB 2.090 32.283 30.300 -0.179 0.000 1.161 171 R HN 0.753 nan 8.270 nan 0.000 0.446 172 V N 2.919 122.697 119.914 -0.226 0.000 2.454 172 V HA 0.228 4.348 4.120 -0.000 0.000 0.255 172 V C -2.032 173.919 176.094 -0.238 0.000 1.009 172 V CA -1.511 60.674 62.300 -0.191 0.000 1.149 172 V CB 0.773 32.572 31.823 -0.040 0.000 1.418 172 V HN 0.823 nan 8.190 nan 0.000 0.567 173 P HA -0.031 nan 4.420 nan 0.000 0.229 173 P C 1.265 178.479 177.300 -0.143 0.000 1.485 173 P CA 0.257 63.227 63.100 -0.218 0.000 1.217 173 P CB 0.330 31.876 31.700 -0.256 0.000 1.852 174 L N 0.671 121.785 121.223 -0.183 0.000 2.357 174 L HA -0.196 4.144 4.340 -0.000 0.000 0.220 174 L C 1.613 178.308 176.870 -0.291 0.000 1.123 174 L CA 1.985 56.669 54.840 -0.261 0.000 0.782 174 L CB -1.058 40.761 42.059 -0.400 0.000 0.910 174 L HN 0.422 nan 8.230 nan 0.000 0.442 175 H N -1.984 117.026 119.070 -0.101 0.000 2.639 175 H HA 0.076 4.632 4.556 -0.000 0.000 0.267 175 H C 0.562 175.859 175.328 -0.052 0.000 0.958 175 H CA -0.047 55.957 56.048 -0.074 0.000 1.221 175 H CB 0.478 30.194 29.762 -0.076 0.000 1.446 175 H HN 0.089 nan 8.280 nan 0.000 0.512 176 T N 2.109 116.692 114.554 0.049 0.000 2.752 176 T HA 0.106 4.456 4.350 -0.000 0.000 0.295 176 T C 0.564 175.282 174.700 0.030 0.000 0.923 176 T CA -0.164 61.955 62.100 0.031 0.000 1.112 176 T CB 0.558 69.431 68.868 0.008 0.000 0.884 176 T HN 0.195 nan 8.240 nan 0.000 0.525 177 L N 4.492 125.736 121.223 0.034 0.000 2.919 177 L HA 0.274 4.614 4.340 -0.000 0.000 0.242 177 L C 1.397 178.290 176.870 0.038 0.000 1.366 177 L CA 0.050 54.908 54.840 0.029 0.000 1.212 177 L CB -0.823 41.253 42.059 0.027 0.000 1.604 177 L HN 0.692 nan 8.230 nan 0.000 0.433 178 R N -2.546 117.986 120.500 0.054 0.000 2.289 178 R HA 0.193 4.533 4.340 -0.000 0.000 0.176 178 R C 0.542 176.906 176.300 0.106 0.000 0.625 178 R CA 0.448 56.587 56.100 0.066 0.000 0.896 178 R CB -0.876 29.459 30.300 0.058 0.000 1.430 178 R HN -0.032 nan 8.270 nan 0.000 0.473 179 A N 2.262 125.170 122.820 0.147 0.000 2.359 179 A HA 0.136 4.456 4.320 -0.000 0.000 0.240 179 A C -0.029 177.742 177.584 0.312 0.000 1.306 179 A CA 0.283 52.500 52.037 0.301 0.000 0.898 179 A CB -0.588 18.593 19.000 0.302 0.000 0.956 179 A HN 0.499 nan 8.150 nan 0.000 0.497 180 D N -0.030 120.462 120.400 0.153 0.000 3.061 180 D HA -0.222 4.418 4.640 -0.000 0.000 0.203 180 D C -0.488 175.895 176.300 0.138 0.000 1.245 180 D CA 0.898 54.955 54.000 0.096 0.000 0.812 180 D CB -1.362 39.455 40.800 0.029 0.000 0.857 180 D HN 0.542 nan 8.370 nan 0.000 0.387 181 I N 0.771 121.443 120.570 0.170 0.000 2.578 181 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 181 I C 0.766 176.981 176.117 0.164 0.000 1.156 181 I CA -0.842 60.584 61.300 0.211 0.000 1.165 181 I CB 0.444 38.599 38.000 0.258 0.000 1.567 181 I HN 0.030 nan 8.210 nan 0.000 0.546 182 D N 3.905 124.370 120.400 0.108 0.000 2.488 182 D HA -0.043 4.597 4.640 -0.000 0.000 0.238 182 D C -0.914 175.450 176.300 0.107 0.000 1.138 182 D CA 0.967 55.013 54.000 0.075 0.000 0.873 182 D CB 0.721 41.534 40.800 0.022 0.000 1.183 182 D HN 0.409 nan 8.370 nan 0.000 0.458 183 Y N 2.045 122.274 120.300 -0.117 0.000 2.433 183 Y HA 0.420 4.970 4.550 -0.000 0.000 0.337 183 Y C -1.617 174.124 175.900 -0.264 0.000 1.026 183 Y CA -0.963 56.969 58.100 -0.281 0.000 1.037 183 Y CB 1.274 39.472 38.460 -0.436 0.000 1.245 183 Y HN 0.274 nan 8.280 nan 0.000 0.443 184 N N 2.324 120.489 118.700 -0.891 0.000 2.242 184 N HA 0.561 5.301 4.740 -0.000 0.000 0.292 184 N C -1.183 173.841 175.510 -0.810 0.000 1.125 184 N CA -0.450 52.159 53.050 -0.736 0.000 0.783 184 N CB 2.324 40.611 38.487 -0.333 0.000 1.558 184 N HN 0.727 nan 8.380 nan 0.000 0.472 185 T N 0.114 114.343 114.554 -0.543 0.000 2.770 185 T HA 0.614 4.964 4.350 -0.000 0.000 0.281 185 T C -0.474 174.083 174.700 -0.240 0.000 0.981 185 T CA -0.447 61.434 62.100 -0.365 0.000 0.955 185 T CB 0.783 69.541 68.868 -0.184 0.000 1.060 185 T HN 0.385 nan 8.240 nan 0.000 0.531 186 S N -0.552 115.046 115.700 -0.171 0.000 2.674 186 S HA 0.207 4.677 4.470 -0.000 0.000 0.321 186 S C -1.078 173.454 174.600 -0.113 0.000 0.934 186 S CA -0.693 57.428 58.200 -0.131 0.000 0.827 186 S CB 0.820 63.940 63.200 -0.133 0.000 1.041 186 S HN 0.735 nan 8.310 nan 0.000 0.470 187 E N 1.581 121.707 120.200 -0.123 0.000 3.362 187 E HA 0.888 5.238 4.350 -0.000 0.000 0.253 187 E C -0.535 175.958 176.600 -0.178 0.000 0.962 187 E CA -0.849 55.461 56.400 -0.150 0.000 1.399 187 E CB 1.318 30.904 29.700 -0.189 0.000 1.668 187 E HN 0.917 nan 8.360 nan 0.000 0.563 188 A N 1.128 123.789 122.820 -0.266 0.000 2.401 188 A HA 0.162 4.482 4.320 -0.000 0.000 0.313 188 A C -1.671 175.784 177.584 -0.215 0.000 1.013 188 A CA -0.721 51.183 52.037 -0.222 0.000 1.034 188 A CB -0.004 18.947 19.000 -0.081 0.000 1.324 188 A HN 0.573 nan 8.150 nan 0.000 0.366 189 H N 3.049 122.122 119.070 0.004 0.000 3.216 189 H HA 0.194 4.750 4.556 -0.000 0.000 0.263 189 H C 0.755 176.082 175.328 -0.003 0.000 1.601 189 H CA 0.897 56.945 56.048 -0.001 0.000 1.509 189 H CB -0.454 29.304 29.762 -0.007 0.000 1.759 189 H HN 0.648 nan 8.280 nan 0.000 0.533 190 T N 0.772 115.375 114.554 0.081 0.000 2.698 190 T HA 0.004 4.354 4.350 -0.000 0.000 0.295 190 T C 1.688 176.388 174.700 -0.001 0.000 1.007 190 T CA -0.352 61.783 62.100 0.060 0.000 0.980 190 T CB 0.793 69.719 68.868 0.097 0.000 1.036 190 T HN 0.418 nan 8.240 nan 0.000 0.526 191 T N -0.023 114.465 114.554 -0.110 0.000 2.915 191 T HA -0.045 4.305 4.350 -0.000 0.000 0.269 191 T C 0.645 175.060 174.700 -0.474 0.000 1.071 191 T CA 1.370 63.235 62.100 -0.392 0.000 1.132 191 T CB -0.320 68.101 68.868 -0.746 0.000 0.878 191 T HN 0.631 nan 8.240 nan 0.000 0.479 192 Y N 0.603 120.919 120.300 0.027 0.000 2.660 192 Y HA 0.555 5.105 4.550 -0.000 0.000 0.254 192 Y C 1.147 177.058 175.900 0.019 0.000 1.176 192 Y CA -0.605 57.507 58.100 0.020 0.000 1.195 192 Y CB 0.689 39.158 38.460 0.015 0.000 1.190 192 Y HN 0.297 nan 8.280 nan 0.000 0.535 193 G N -0.132 108.743 108.800 0.125 0.000 2.351 193 G HA2 0.197 4.157 3.960 -0.000 0.000 0.353 193 G HA3 0.197 4.157 3.960 -0.000 0.000 0.353 193 G C -1.322 173.623 174.900 0.075 0.000 1.358 193 G CA -0.782 44.373 45.100 0.092 0.000 0.995 193 G HN 0.298 nan 8.290 nan 0.000 0.611 194 V N -1.023 118.922 119.914 0.052 0.000 2.555 194 V HA 0.669 4.789 4.120 -0.000 0.000 0.286 194 V C 0.810 176.903 176.094 -0.002 0.000 1.044 194 V CA -0.651 61.656 62.300 0.012 0.000 1.026 194 V CB 1.150 32.969 31.823 -0.007 0.000 0.981 194 V HN 0.676 nan 8.190 nan 0.000 0.480 195 I N 4.937 125.496 120.570 -0.020 0.000 2.307 195 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 195 I C 1.109 177.206 176.117 -0.033 0.000 1.054 195 I CA -0.018 61.271 61.300 -0.018 0.000 1.218 195 I CB 0.997 38.993 38.000 -0.007 0.000 1.398 195 I HN 0.902 nan 8.210 nan 0.000 0.475 196 G N 5.657 114.442 108.800 -0.024 0.000 2.432 196 G HA2 0.450 4.410 3.960 -0.000 0.000 0.257 196 G HA3 0.450 4.410 3.960 -0.000 0.000 0.257 196 G C -0.544 174.349 174.900 -0.011 0.000 1.238 196 G CA -0.131 44.953 45.100 -0.026 0.000 0.838 196 G HN 0.356 nan 8.290 nan 0.000 0.547 197 V N 2.664 122.557 119.914 -0.036 0.000 2.525 197 V HA 0.370 4.490 4.120 -0.000 0.000 0.299 197 V C -0.210 175.820 176.094 -0.105 0.000 1.034 197 V CA -0.877 61.406 62.300 -0.028 0.000 0.863 197 V CB 1.728 33.535 31.823 -0.027 0.000 0.999 197 V HN 0.806 nan 8.190 nan 0.000 0.423 198 K N 3.348 123.687 120.400 -0.100 0.000 2.156 198 K HA 0.887 5.207 4.320 -0.000 0.000 0.250 198 K C -0.849 175.499 176.600 -0.419 0.000 0.955 198 K CA -0.792 55.274 56.287 -0.369 0.000 0.855 198 K CB 2.392 34.694 32.500 -0.330 0.000 1.101 198 K HN 0.576 nan 8.250 nan 0.000 0.434 199 V N -2.098 117.408 119.914 -0.681 0.000 2.841 199 V HA 0.607 4.728 4.120 -0.000 0.000 0.310 199 V C -1.524 174.365 176.094 -0.343 0.000 1.090 199 V CA -0.969 61.143 62.300 -0.312 0.000 0.930 199 V CB 1.560 33.286 31.823 -0.161 0.000 1.014 199 V HN 0.747 nan 8.190 nan 0.000 0.425 200 W N 3.653 125.063 121.300 0.182 0.000 2.781 200 W HA 0.744 5.404 4.660 -0.000 0.000 0.333 200 W C -1.168 175.433 176.519 0.137 0.000 1.047 200 W CA -0.767 56.689 57.345 0.186 0.000 1.236 200 W CB 2.382 31.929 29.460 0.145 0.000 1.394 200 W HN 0.536 nan 8.180 nan 0.000 0.466 201 I N 4.354 125.110 120.570 0.310 0.000 2.468 201 I HA 0.167 4.337 4.170 -0.000 0.000 0.284 201 I C -0.976 175.284 176.117 0.239 0.000 1.038 201 I CA -0.797 60.639 61.300 0.226 0.000 1.083 201 I CB 1.723 39.796 38.000 0.122 0.000 1.223 201 I HN 0.153 nan 8.210 nan 0.000 0.443 202 F N 7.832 127.844 119.950 0.103 0.000 2.391 202 F HA 0.426 4.953 4.527 -0.000 0.000 0.359 202 F C 0.651 176.484 175.800 0.054 0.000 1.122 202 F CA -0.067 57.977 58.000 0.073 0.000 1.120 202 F CB 0.882 39.920 39.000 0.063 0.000 1.142 202 F HN 0.372 nan 8.300 nan 0.000 0.483 203 K N 3.656 123.716 120.400 -0.567 0.000 2.118 203 K HA 0.380 4.700 4.320 -0.000 0.000 0.214 203 K C 0.830 176.904 176.600 -0.877 0.000 1.023 203 K CA 0.514 56.474 56.287 -0.546 0.000 0.948 203 K CB -0.304 32.048 32.500 -0.248 0.000 0.851 203 K HN 0.750 nan 8.250 nan 0.000 0.455 204 G N -0.183 108.218 108.800 -0.666 0.000 2.788 204 G HA2 0.185 4.145 3.960 -0.000 0.000 0.293 204 G HA3 0.185 4.145 3.960 -0.000 0.000 0.293 204 G C -0.156 174.658 174.900 -0.143 0.000 1.305 204 G CA -0.437 44.414 45.100 -0.415 0.000 1.005 204 G HN 0.033 nan 8.290 nan 0.000 0.496 205 E N -0.558 119.690 120.200 0.081 0.000 1.987 205 E HA -0.023 4.327 4.350 -0.000 0.000 0.198 205 E C 1.367 178.050 176.600 0.139 0.000 0.968 205 E CA -0.061 56.466 56.400 0.213 0.000 0.867 205 E CB -0.123 29.668 29.700 0.153 0.000 0.819 205 E HN 0.395 nan 8.360 nan 0.000 0.516 206 I N 0.000 120.620 120.570 0.083 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.337 61.300 0.062 0.000 1.566 206 I CB 0.000 38.027 38.000 0.044 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494