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 2zx0_1_B DATA FIRST_RESID 1 DATA SEQUENCE AISITcEGSD ALLQcDGAKI HIKRANYGRR QHDVcSIGRP DNQLTDTNcL DATA SEQUENCE SQSSTSKMAE RcGGKSEcIV PASNFVFGDP cVGTYKYLDT KYScVQQQET DATA SEQUENCE ISSIIcEGSD SQLLcDRGEI RIQRANYGRR QHDVcSIGRP HQQLKNTNcL DATA SEQUENCE SQSTTSKMAE RcDGKRQcIV KVSNSVFGDP cVGTYKYLDV AYTcD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.409 177.584 -0.292 0.000 1.274 1 A CA 0.000 51.765 52.037 -0.454 0.000 0.836 1 A CB 0.000 18.441 19.000 -0.932 0.000 0.831 2 I N 1.244 121.765 120.570 -0.083 0.000 2.498 2 I HA 0.566 4.737 4.170 0.002 0.000 0.290 2 I C 0.111 176.313 176.117 0.141 0.000 1.032 2 I CA -0.591 60.743 61.300 0.057 0.000 1.073 2 I CB 2.250 40.269 38.000 0.031 0.000 1.251 2 I HN 0.575 nan 8.210 nan 0.000 0.426 3 S N 7.298 123.123 115.700 0.207 0.000 2.498 3 S HA 0.635 5.106 4.470 0.002 0.000 0.317 3 S C -0.805 173.867 174.600 0.121 0.000 1.090 3 S CA -0.597 57.708 58.200 0.174 0.000 1.089 3 S CB 0.588 63.902 63.200 0.190 0.000 0.997 3 S HN 0.369 nan 8.310 nan 0.000 0.470 4 I N 4.825 125.449 120.570 0.090 0.000 2.389 4 I HA 0.369 4.540 4.170 0.002 0.000 0.288 4 I C -0.204 175.960 176.117 0.078 0.000 0.999 4 I CA -0.340 61.007 61.300 0.079 0.000 1.129 4 I CB 1.180 39.190 38.000 0.015 0.000 1.288 4 I HN 0.555 nan 8.210 nan 0.000 0.444 5 T N 4.817 119.439 114.554 0.114 0.000 2.840 5 T HA 0.330 4.681 4.350 0.002 0.000 0.287 5 T C -0.072 174.710 174.700 0.137 0.000 0.991 5 T CA -0.316 61.850 62.100 0.110 0.000 0.964 5 T CB 1.200 70.136 68.868 0.114 0.000 0.954 5 T HN 0.530 nan 8.240 nan 0.000 0.438 6 c N 2.743 121.413 118.600 0.117 0.000 2.652 6 c HA 0.244 4.815 4.570 0.002 0.000 0.412 6 c C 1.317 175.456 174.090 0.082 0.000 1.294 6 c CA -0.719 55.680 56.329 0.117 0.000 2.127 6 c CB -0.508 42.127 42.510 0.209 0.000 2.691 6 c HN 0.900 nan 8.230 nan 0.000 0.615 7 E N 0.624 120.751 120.200 -0.122 0.000 2.529 7 E HA 0.280 4.631 4.350 0.002 0.000 0.259 7 E C 1.227 177.904 176.600 0.129 0.000 0.966 7 E CA 1.100 57.481 56.400 -0.032 0.000 0.937 7 E CB 0.003 29.518 29.700 -0.308 0.000 0.923 7 E HN 1.044 nan 8.360 nan 0.000 0.468 8 G N 2.752 111.642 108.800 0.150 0.000 2.213 8 G HA2 -0.264 3.697 3.960 0.002 0.000 0.226 8 G HA3 -0.264 3.697 3.960 0.002 0.000 0.226 8 G C 0.304 175.271 174.900 0.112 0.000 0.992 8 G CA 0.247 45.434 45.100 0.145 0.000 0.632 8 G HN 0.695 nan 8.290 nan 0.000 0.511 9 S N -0.283 115.484 115.700 0.113 0.000 2.748 9 S HA 0.690 5.161 4.470 0.002 0.000 0.299 9 S C -1.226 173.421 174.600 0.079 0.000 1.119 9 S CA -0.140 58.112 58.200 0.087 0.000 0.997 9 S CB 1.346 64.599 63.200 0.089 0.000 1.223 9 S HN 0.227 nan 8.310 nan 0.000 0.541 10 D N 0.856 121.294 120.400 0.064 0.000 2.619 10 D HA 0.550 5.191 4.640 0.002 0.000 0.241 10 D C -0.881 175.453 176.300 0.056 0.000 1.087 10 D CA -0.262 53.771 54.000 0.055 0.000 0.851 10 D CB 1.871 42.691 40.800 0.033 0.000 1.474 10 D HN 0.628 nan 8.370 nan 0.000 0.478 11 A N 1.562 124.417 122.820 0.058 0.000 2.331 11 A HA 0.488 4.809 4.320 0.002 0.000 0.283 11 A C -0.653 176.940 177.584 0.014 0.000 1.142 11 A CA -0.392 51.673 52.037 0.047 0.000 0.812 11 A CB 0.456 19.489 19.000 0.055 0.000 1.074 11 A HN 0.385 nan 8.150 nan 0.000 0.497 12 L N 4.043 125.273 121.223 0.011 0.000 2.345 12 L HA 0.535 4.876 4.340 0.002 0.000 0.274 12 L C -1.129 175.725 176.870 -0.026 0.000 0.999 12 L CA -0.068 54.769 54.840 -0.005 0.000 0.849 12 L CB 0.798 42.867 42.059 0.017 0.000 1.220 12 L HN 0.605 nan 8.230 nan 0.000 0.422 13 L N 4.882 126.036 121.223 -0.116 0.000 2.309 13 L HA 0.611 4.952 4.340 0.002 0.000 0.282 13 L C -0.383 176.430 176.870 -0.094 0.000 1.036 13 L CA -0.527 54.159 54.840 -0.257 0.000 0.806 13 L CB 1.558 43.215 42.059 -0.670 0.000 1.220 13 L HN 0.614 nan 8.230 nan 0.000 0.429 14 Q N 2.449 122.287 119.800 0.063 0.000 2.289 14 Q HA 0.428 4.769 4.340 0.002 0.000 0.270 14 Q C -1.582 174.522 176.000 0.173 0.000 1.038 14 Q CA -0.530 55.331 55.803 0.096 0.000 0.812 14 Q CB 2.949 31.735 28.738 0.079 0.000 1.300 14 Q HN 0.622 nan 8.270 nan 0.000 0.427 15 c N 2.433 121.106 118.600 0.122 0.000 2.814 15 c HA 0.257 4.828 4.570 0.002 0.000 0.269 15 c C -0.719 173.413 174.090 0.071 0.000 1.090 15 c CA -1.173 55.227 56.329 0.118 0.000 1.492 15 c CB -0.191 42.400 42.510 0.136 0.000 1.825 15 c HN 0.711 nan 8.230 nan 0.000 0.442 16 D N 1.571 122.006 120.400 0.058 0.000 2.412 16 D HA 0.344 4.985 4.640 0.002 0.000 0.257 16 D C 1.293 177.614 176.300 0.034 0.000 1.217 16 D CA 1.687 55.711 54.000 0.041 0.000 0.897 16 D CB 0.538 41.359 40.800 0.035 0.000 1.132 16 D HN 0.974 nan 8.370 nan 0.000 0.493 17 G N 1.142 109.960 108.800 0.030 0.000 2.179 17 G HA2 -0.022 3.939 3.960 0.002 0.000 0.257 17 G HA3 -0.022 3.939 3.960 0.002 0.000 0.257 17 G C 0.337 175.253 174.900 0.028 0.000 1.010 17 G CA 0.468 45.584 45.100 0.025 0.000 0.736 17 G HN 0.894 nan 8.290 nan 0.000 0.513 18 A N -1.272 121.570 122.820 0.037 0.000 2.567 18 A HA 0.891 5.212 4.320 0.002 0.000 0.289 18 A C -0.477 177.138 177.584 0.053 0.000 1.177 18 A CA -0.572 51.490 52.037 0.042 0.000 0.694 18 A CB 1.157 20.185 19.000 0.047 0.000 1.292 18 A HN 0.371 nan 8.150 nan 0.000 0.425 19 K N 0.476 120.913 120.400 0.062 0.000 2.270 19 K HA 0.592 4.913 4.320 0.002 0.000 0.255 19 K C -1.106 175.561 176.600 0.112 0.000 0.936 19 K CA -0.430 55.900 56.287 0.072 0.000 0.809 19 K CB 2.061 34.596 32.500 0.060 0.000 1.131 19 K HN 0.564 nan 8.250 nan 0.000 0.427 20 I N 2.436 123.072 120.570 0.109 0.000 2.556 20 I HA -0.022 4.149 4.170 0.002 0.000 0.284 20 I C 0.052 176.275 176.117 0.178 0.000 1.114 20 I CA 0.165 61.554 61.300 0.149 0.000 1.418 20 I CB 0.113 38.132 38.000 0.031 0.000 1.394 20 I HN 0.551 nan 8.210 nan 0.000 0.552 21 H N 7.035 126.186 119.070 0.136 0.000 2.727 21 H HA 0.418 4.975 4.556 0.002 0.000 0.330 21 H C -0.835 174.575 175.328 0.136 0.000 0.986 21 H CA -0.739 55.370 56.048 0.100 0.000 1.251 21 H CB 0.772 30.579 29.762 0.075 0.000 1.493 21 H HN 0.333 nan 8.280 nan 0.000 0.515 22 I N 5.854 126.212 120.570 -0.353 0.000 2.396 22 I HA 0.038 4.209 4.170 0.002 0.000 0.289 22 I C 1.366 177.268 176.117 -0.358 0.000 1.056 22 I CA 0.237 61.408 61.300 -0.216 0.000 1.365 22 I CB 1.228 39.149 38.000 -0.132 0.000 1.407 22 I HN 0.810 nan 8.210 nan 0.000 0.509 23 K N 7.379 127.719 120.400 -0.100 0.000 2.099 23 K HA 0.099 4.420 4.320 0.002 0.000 0.203 23 K C 0.270 176.865 176.600 -0.008 0.000 1.047 23 K CA 0.681 56.954 56.287 -0.022 0.000 0.963 23 K CB 0.655 33.197 32.500 0.070 0.000 0.759 23 K HN 0.756 nan 8.250 nan 0.000 0.451 24 R N -1.307 119.200 120.500 0.012 0.000 2.690 24 R HA 0.642 4.983 4.340 0.002 0.000 0.269 24 R C -1.997 174.317 176.300 0.023 0.000 1.037 24 R CA -0.980 55.128 56.100 0.013 0.000 0.877 24 R CB 1.470 31.780 30.300 0.017 0.000 1.255 24 R HN 0.033 nan 8.270 nan 0.000 0.467 25 A N 1.273 124.098 122.820 0.008 0.000 2.566 25 A HA 0.622 4.943 4.320 0.002 0.000 0.297 25 A C -1.884 175.669 177.584 -0.052 0.000 1.059 25 A CA -0.750 51.284 52.037 -0.005 0.000 0.691 25 A CB 2.231 21.239 19.000 0.013 0.000 1.282 25 A HN 0.771 nan 8.150 nan 0.000 0.401 26 N N 0.093 118.735 118.700 -0.098 0.000 2.371 26 N HA 0.516 5.257 4.740 0.002 0.000 0.291 26 N C -1.878 173.476 175.510 -0.261 0.000 1.053 26 N CA -0.257 52.697 53.050 -0.160 0.000 0.870 26 N CB 1.324 39.726 38.487 -0.142 0.000 1.503 26 N HN 0.643 nan 8.380 nan 0.000 0.485 27 Y N 3.610 123.607 120.300 -0.505 0.000 2.342 27 Y HA 0.716 5.267 4.550 0.001 0.000 0.338 27 Y C 0.508 176.148 175.900 -0.434 0.000 0.965 27 Y CA 0.428 58.164 58.100 -0.606 0.000 1.159 27 Y CB 0.408 38.275 38.460 -0.988 0.000 1.157 27 Y HN 0.738 nan 8.280 nan 0.000 0.486 28 G N 5.091 113.327 108.800 -0.939 0.000 2.530 28 G HA2 0.199 4.160 3.960 0.002 0.000 0.081 28 G HA3 0.199 4.160 3.960 0.002 0.000 0.081 28 G C -1.618 172.743 174.900 -0.897 0.000 1.062 28 G CA -0.876 43.740 45.100 -0.807 0.000 1.108 28 G HN 0.662 nan 8.290 nan 0.000 0.466 29 R N 0.062 120.193 120.500 -0.615 0.000 2.522 29 R HA 0.624 4.966 4.340 0.002 0.000 0.273 29 R C -0.271 175.916 176.300 -0.188 0.000 1.133 29 R CA -0.571 55.243 56.100 -0.477 0.000 0.969 29 R CB 1.276 31.458 30.300 -0.196 0.000 1.235 29 R HN 0.500 nan 8.270 nan 0.000 0.433 30 R N 2.113 122.600 120.500 -0.023 0.000 2.509 30 R HA 0.121 4.462 4.340 0.002 0.000 0.297 30 R C -0.448 175.911 176.300 0.098 0.000 0.951 30 R CA 0.060 56.181 56.100 0.034 0.000 1.103 30 R CB 1.084 31.398 30.300 0.023 0.000 1.283 30 R HN 0.702 nan 8.270 nan 0.000 0.534 31 Q N -2.035 117.862 119.800 0.163 0.000 2.575 31 Q HA 0.164 4.505 4.340 0.002 0.000 0.290 31 Q C -0.245 175.846 176.000 0.153 0.000 0.963 31 Q CA -0.868 55.018 55.803 0.138 0.000 0.783 31 Q CB 0.830 29.631 28.738 0.106 0.000 1.467 31 Q HN -0.055 nan 8.270 nan 0.000 0.402 32 H N 1.196 120.297 119.070 0.053 0.000 2.333 32 H HA -0.088 4.469 4.556 0.002 0.000 0.302 32 H C 0.336 175.682 175.328 0.030 0.000 1.075 32 H CA 2.469 58.544 56.048 0.045 0.000 1.348 32 H CB 0.432 30.210 29.762 0.027 0.000 1.393 32 H HN 0.748 nan 8.280 nan 0.000 0.509 33 D N 0.950 121.391 120.400 0.067 0.000 2.117 33 D HA -0.073 4.568 4.640 0.002 0.000 0.197 33 D C 0.884 177.112 176.300 -0.120 0.000 0.987 33 D CA 0.344 54.340 54.000 -0.008 0.000 0.829 33 D CB -0.355 40.473 40.800 0.046 0.000 0.961 33 D HN 0.076 nan 8.370 nan 0.000 0.460 34 V N 1.619 121.417 119.914 -0.192 0.000 2.557 34 V HA -0.105 4.016 4.120 0.002 0.000 0.301 34 V C 1.023 176.906 176.094 -0.352 0.000 1.026 34 V CA -0.192 61.870 62.300 -0.398 0.000 1.137 34 V CB 0.070 31.391 31.823 -0.837 0.000 0.917 34 V HN 0.436 nan 8.190 nan 0.000 0.484 35 c N 4.043 122.514 118.600 -0.214 0.000 4.167 35 c HA -0.164 4.407 4.570 0.002 0.000 0.302 35 c C 1.915 176.055 174.090 0.083 0.000 1.384 35 c CA 0.909 57.236 56.329 -0.004 0.000 2.041 35 c CB -2.700 39.858 42.510 0.079 0.000 1.303 35 c HN 1.173 nan 8.230 nan 0.000 0.718 36 S N -1.218 114.459 115.700 -0.038 0.000 2.497 36 S HA 0.166 4.637 4.470 0.002 0.000 0.218 36 S C 0.572 175.122 174.600 -0.084 0.000 1.023 36 S CA 0.064 58.209 58.200 -0.091 0.000 0.913 36 S CB 0.020 63.086 63.200 -0.223 0.000 0.800 36 S HN 0.814 nan 8.310 nan 0.000 0.505 37 I N 3.246 123.781 120.570 -0.059 0.000 2.919 37 I HA 0.193 4.364 4.170 0.002 0.000 0.299 37 I C 1.345 177.411 176.117 -0.085 0.000 1.221 37 I CA 1.656 62.924 61.300 -0.054 0.000 1.424 37 I CB -0.173 37.806 38.000 -0.034 0.000 1.358 37 I HN 0.621 nan 8.210 nan 0.000 0.551 38 G N 6.074 114.832 108.800 -0.070 0.000 2.189 38 G HA2 -0.263 3.698 3.960 0.002 0.000 0.267 38 G HA3 -0.263 3.698 3.960 0.002 0.000 0.267 38 G C 0.285 175.119 174.900 -0.110 0.000 0.975 38 G CA -0.179 44.872 45.100 -0.081 0.000 0.644 38 G HN 0.598 nan 8.290 nan 0.000 0.537 39 R N 0.663 121.085 120.500 -0.129 0.000 2.349 39 R HA 0.467 4.808 4.340 0.002 0.000 0.299 39 R C -2.269 173.992 176.300 -0.065 0.000 1.027 39 R CA -2.024 53.991 56.100 -0.142 0.000 0.958 39 R CB 0.189 30.379 30.300 -0.183 0.000 1.047 39 R HN 0.131 nan 8.270 nan 0.000 0.468 40 P HA -0.026 nan 4.420 nan 0.000 0.267 40 P C 0.470 177.778 177.300 0.014 0.000 1.200 40 P CA -0.073 63.020 63.100 -0.010 0.000 0.772 40 P CB 0.587 32.282 31.700 -0.008 0.000 0.855 41 D N 2.156 122.579 120.400 0.037 0.000 2.133 41 D HA -0.214 4.427 4.640 0.002 0.000 0.195 41 D C 1.292 177.631 176.300 0.066 0.000 0.997 41 D CA 1.785 55.829 54.000 0.072 0.000 0.840 41 D CB -0.370 40.470 40.800 0.066 0.000 0.947 41 D HN 0.406 nan 8.370 nan 0.000 0.452 42 N N 0.039 118.766 118.700 0.044 0.000 2.520 42 N HA -0.141 4.600 4.740 0.002 0.000 0.185 42 N C 1.103 176.639 175.510 0.043 0.000 1.068 42 N CA 0.765 53.839 53.050 0.040 0.000 0.911 42 N CB -0.575 37.930 38.487 0.029 0.000 0.961 42 N HN 0.385 nan 8.380 nan 0.000 0.446 43 Q N -0.516 119.311 119.800 0.045 0.000 2.360 43 Q HA 0.293 4.634 4.340 0.002 0.000 0.202 43 Q C 0.789 176.832 176.000 0.070 0.000 0.915 43 Q CA 0.224 56.064 55.803 0.062 0.000 0.943 43 Q CB 0.355 29.134 28.738 0.069 0.000 1.064 43 Q HN 0.441 nan 8.270 nan 0.000 0.511 44 L N -1.047 120.210 121.223 0.056 0.000 2.966 44 L HA 0.109 4.450 4.340 0.002 0.000 0.262 44 L C 1.953 178.885 176.870 0.104 0.000 1.165 44 L CA 0.247 55.114 54.840 0.045 0.000 0.978 44 L CB 0.265 42.278 42.059 -0.077 0.000 1.337 44 L HN 0.154 nan 8.230 nan 0.000 0.563 45 T N -3.523 111.088 114.554 0.094 0.000 2.821 45 T HA -0.149 4.202 4.350 0.002 0.000 0.267 45 T C 0.915 175.651 174.700 0.059 0.000 1.046 45 T CA 0.647 62.799 62.100 0.086 0.000 1.139 45 T CB -0.251 68.652 68.868 0.059 0.000 0.871 45 T HN 0.079 nan 8.240 nan 0.000 0.454 46 D N 2.924 123.345 120.400 0.035 0.000 2.359 46 D HA 0.140 4.781 4.640 0.002 0.000 0.250 46 D C 0.919 177.223 176.300 0.007 0.000 1.264 46 D CA 0.055 54.062 54.000 0.011 0.000 0.911 46 D CB 0.839 41.633 40.800 -0.011 0.000 1.056 46 D HN 0.461 nan 8.370 nan 0.000 0.499 47 T N 0.456 115.021 114.554 0.018 0.000 3.176 47 T HA 0.123 4.474 4.350 0.002 0.000 0.263 47 T C 0.716 175.413 174.700 -0.005 0.000 1.021 47 T CA -0.620 61.493 62.100 0.023 0.000 0.905 47 T CB -0.159 68.744 68.868 0.057 0.000 1.057 47 T HN 0.165 nan 8.240 nan 0.000 0.558 48 N N 0.773 119.458 118.700 -0.024 0.000 2.553 48 N HA 0.193 4.934 4.740 0.002 0.000 0.298 48 N C -1.185 174.290 175.510 -0.058 0.000 1.596 48 N CA -0.611 52.419 53.050 -0.034 0.000 0.910 48 N CB 0.144 38.619 38.487 -0.019 0.000 1.336 48 N HN 0.424 nan 8.380 nan 0.000 0.497 49 c N 1.935 120.478 118.600 -0.095 0.000 2.225 49 c HA 0.595 5.166 4.570 0.002 0.000 0.328 49 c C -0.482 173.510 174.090 -0.163 0.000 1.187 49 c CA -0.586 55.665 56.329 -0.130 0.000 1.665 49 c CB -1.783 40.624 42.510 -0.172 0.000 2.253 49 c HN 0.376 nan 8.230 nan 0.000 0.497 50 L N 5.565 126.718 121.223 -0.117 0.000 2.362 50 L HA 0.476 4.817 4.340 0.002 0.000 0.271 50 L C 0.175 176.999 176.870 -0.077 0.000 1.002 50 L CA -0.183 54.593 54.840 -0.107 0.000 0.818 50 L CB 2.103 44.121 42.059 -0.069 0.000 1.298 50 L HN 0.491 nan 8.230 nan 0.000 0.420 51 S N 1.133 116.791 115.700 -0.071 0.000 2.422 51 S HA 0.206 4.677 4.470 0.002 0.000 0.298 51 S C 0.681 175.283 174.600 0.003 0.000 1.118 51 S CA -0.593 57.601 58.200 -0.009 0.000 1.083 51 S CB 1.660 64.878 63.200 0.030 0.000 0.971 51 S HN 0.633 nan 8.310 nan 0.000 0.478 52 Q N 2.087 121.896 119.800 0.014 0.000 2.062 52 Q HA -0.165 4.176 4.340 0.002 0.000 0.209 52 Q C 1.535 177.549 176.000 0.024 0.000 0.996 52 Q CA 1.853 57.664 55.803 0.013 0.000 0.859 52 Q CB -0.152 28.594 28.738 0.013 0.000 0.920 52 Q HN 0.803 nan 8.270 nan 0.000 0.415 53 S N -1.196 114.532 115.700 0.047 0.000 2.574 53 S HA 0.255 4.726 4.470 0.002 0.000 0.242 53 S C 1.239 175.903 174.600 0.106 0.000 0.982 53 S CA -0.304 57.930 58.200 0.056 0.000 0.977 53 S CB 0.788 64.013 63.200 0.041 0.000 0.814 53 S HN 0.059 nan 8.310 nan 0.000 0.464 54 S N 2.406 118.179 115.700 0.122 0.000 2.370 54 S HA -0.115 4.356 4.470 0.002 0.000 0.226 54 S C 1.931 176.620 174.600 0.148 0.000 1.033 54 S CA 1.986 60.296 58.200 0.184 0.000 1.011 54 S CB -0.725 62.450 63.200 -0.042 0.000 0.852 54 S HN 0.732 nan 8.310 nan 0.000 0.457 55 T N 2.436 117.028 114.554 0.064 0.000 2.674 55 T HA -0.124 4.227 4.350 0.002 0.000 0.265 55 T C 2.384 177.106 174.700 0.037 0.000 1.039 55 T CA 1.695 63.818 62.100 0.038 0.000 1.150 55 T CB -0.586 68.290 68.868 0.013 0.000 0.864 55 T HN 0.667 nan 8.240 nan 0.000 0.427 56 S N 1.451 117.172 115.700 0.035 0.000 2.399 56 S HA -0.113 4.358 4.470 0.002 0.000 0.231 56 S C 1.957 176.567 174.600 0.017 0.000 1.022 56 S CA 1.246 59.457 58.200 0.018 0.000 0.983 56 S CB -0.314 62.893 63.200 0.012 0.000 0.803 56 S HN 0.263 nan 8.310 nan 0.000 0.480 57 K N 1.160 121.590 120.400 0.050 0.000 2.026 57 K HA 0.114 4.435 4.320 0.002 0.000 0.208 57 K C 2.218 178.825 176.600 0.012 0.000 1.048 57 K CA 1.515 57.810 56.287 0.012 0.000 0.929 57 K CB -0.419 32.098 32.500 0.028 0.000 0.713 57 K HN 0.260 nan 8.250 nan 0.000 0.439 58 M N -0.005 119.649 119.600 0.091 0.000 2.132 58 M HA -0.026 4.455 4.480 0.002 0.000 0.263 58 M C 2.249 178.543 176.300 -0.010 0.000 1.065 58 M CA 1.715 57.048 55.300 0.054 0.000 1.122 58 M CB -1.194 31.455 32.600 0.080 0.000 1.365 58 M HN 0.258 nan 8.290 nan 0.000 0.411 59 A N -0.011 122.799 122.820 -0.016 0.000 1.902 59 A HA -0.212 4.109 4.320 0.002 0.000 0.217 59 A C 2.161 179.729 177.584 -0.027 0.000 1.181 59 A CA 2.008 54.024 52.037 -0.035 0.000 0.623 59 A CB -0.805 18.173 19.000 -0.038 0.000 0.818 59 A HN 0.608 nan 8.150 nan 0.000 0.443 60 E N -0.311 119.873 120.200 -0.026 0.000 2.051 60 E HA -0.220 4.131 4.350 0.002 0.000 0.192 60 E C 2.230 178.807 176.600 -0.039 0.000 0.991 60 E CA 1.255 57.636 56.400 -0.032 0.000 0.799 60 E CB -0.101 29.574 29.700 -0.041 0.000 0.748 60 E HN 0.615 nan 8.360 nan 0.000 0.449 61 R N -0.905 119.565 120.500 -0.050 0.000 2.119 61 R HA 0.022 4.363 4.340 0.002 0.000 0.222 61 R C 2.144 178.416 176.300 -0.047 0.000 1.088 61 R CA 1.253 57.320 56.100 -0.055 0.000 0.984 61 R CB 0.143 30.398 30.300 -0.075 0.000 0.884 61 R HN 0.303 nan 8.270 nan 0.000 0.447 62 c N -1.358 117.213 118.600 -0.048 0.000 3.123 62 c HA 0.293 4.864 4.570 0.002 0.000 0.399 62 c C 1.320 175.389 174.090 -0.036 0.000 1.320 62 c CA -0.846 55.450 56.329 -0.056 0.000 1.949 62 c CB -0.127 42.325 42.510 -0.097 0.000 2.692 62 c HN 0.453 nan 8.230 nan 0.000 0.623 63 G N 0.296 109.081 108.800 -0.025 0.000 2.225 63 G HA2 0.368 4.329 3.960 0.002 0.000 0.245 63 G HA3 0.368 4.329 3.960 0.002 0.000 0.245 63 G C 1.148 176.060 174.900 0.021 0.000 1.249 63 G CA 0.963 46.064 45.100 0.002 0.000 0.919 63 G HN 1.298 nan 8.290 nan 0.000 0.486 64 G N 1.547 110.374 108.800 0.045 0.000 2.179 64 G HA2 -0.262 3.699 3.960 0.002 0.000 0.260 64 G HA3 -0.262 3.699 3.960 0.002 0.000 0.260 64 G C 0.517 175.434 174.900 0.028 0.000 0.977 64 G CA 0.859 45.984 45.100 0.042 0.000 0.641 64 G HN 0.848 nan 8.290 nan 0.000 0.533 65 K N -0.047 120.364 120.400 0.018 0.000 2.139 65 K HA 0.636 4.957 4.320 0.002 0.000 0.243 65 K C 1.185 177.795 176.600 0.018 0.000 0.983 65 K CA 0.013 56.306 56.287 0.010 0.000 0.890 65 K CB 1.640 34.136 32.500 -0.006 0.000 1.090 65 K HN 0.049 nan 8.250 nan 0.000 0.445 66 S N 0.253 115.963 115.700 0.017 0.000 2.478 66 S HA -0.050 4.421 4.470 0.002 0.000 0.222 66 S C 0.111 174.722 174.600 0.018 0.000 1.008 66 S CA 0.665 58.881 58.200 0.026 0.000 0.928 66 S CB 0.229 63.444 63.200 0.025 0.000 0.781 66 S HN 0.592 nan 8.310 nan 0.000 0.518 67 E N -0.870 119.330 120.200 -0.000 0.000 2.390 67 E HA 0.503 4.854 4.350 0.002 0.000 0.277 67 E C -2.072 174.508 176.600 -0.033 0.000 0.939 67 E CA -0.833 55.559 56.400 -0.014 0.000 0.769 67 E CB 2.012 31.711 29.700 -0.003 0.000 1.251 67 E HN 0.202 nan 8.360 nan 0.000 0.450 68 c N 4.313 122.882 118.600 -0.053 0.000 3.006 68 c HA 0.606 5.177 4.570 0.002 0.000 0.359 68 c C -1.631 172.428 174.090 -0.052 0.000 1.103 68 c CA -0.428 55.866 56.329 -0.059 0.000 1.286 68 c CB 0.488 42.945 42.510 -0.088 0.000 1.694 68 c HN 0.714 nan 8.230 nan 0.000 0.511 69 I N 5.680 126.228 120.570 -0.037 0.000 2.410 69 I HA 0.564 4.735 4.170 0.002 0.000 0.286 69 I C -0.704 175.400 176.117 -0.022 0.000 1.009 69 I CA -0.444 60.842 61.300 -0.023 0.000 1.111 69 I CB 1.768 39.759 38.000 -0.015 0.000 1.262 69 I HN 0.349 nan 8.210 nan 0.000 0.443 70 V N 7.636 127.547 119.914 -0.006 0.000 2.483 70 V HA 0.388 4.509 4.120 0.002 0.000 0.297 70 V C -2.427 173.691 176.094 0.040 0.000 1.027 70 V CA -1.941 60.360 62.300 0.001 0.000 0.855 70 V CB 1.921 33.757 31.823 0.022 0.000 0.995 70 V HN 0.510 nan 8.190 nan 0.000 0.424 71 P HA 0.228 nan 4.420 nan 0.000 0.271 71 P C -0.354 177.017 177.300 0.118 0.000 1.216 71 P CA -0.051 63.076 63.100 0.046 0.000 0.771 71 P CB 0.716 32.422 31.700 0.010 0.000 0.864 72 A N 2.698 125.602 122.820 0.141 0.000 3.004 72 A HA 0.483 4.804 4.320 0.002 0.000 0.286 72 A C 0.316 177.959 177.584 0.098 0.000 1.632 72 A CA 0.097 52.236 52.037 0.170 0.000 1.339 72 A CB -1.014 18.112 19.000 0.211 0.000 1.136 72 A HN 0.521 nan 8.150 nan 0.000 0.577 73 S N 0.426 116.084 115.700 -0.069 0.000 2.588 73 S HA 0.409 4.880 4.470 0.002 0.000 0.275 73 S C 0.387 174.918 174.600 -0.116 0.000 1.130 73 S CA -0.848 57.343 58.200 -0.014 0.000 0.855 73 S CB 0.998 64.237 63.200 0.066 0.000 1.116 73 S HN 0.306 nan 8.310 nan 0.000 0.472 74 N N 0.484 119.242 118.700 0.097 0.000 2.289 74 N HA -0.020 4.721 4.740 0.002 0.000 0.184 74 N C 1.041 176.591 175.510 0.067 0.000 1.016 74 N CA 1.002 54.131 53.050 0.131 0.000 0.872 74 N CB -0.691 37.903 38.487 0.179 0.000 0.973 74 N HN 0.684 nan 8.380 nan 0.000 0.433 75 F N 1.102 121.020 119.950 -0.054 0.000 2.216 75 F HA -0.118 4.410 4.527 0.002 0.000 0.300 75 F C 1.939 177.642 175.800 -0.162 0.000 1.085 75 F CA 0.860 58.811 58.000 -0.082 0.000 1.326 75 F CB 0.146 39.105 39.000 -0.069 0.000 1.027 75 F HN -0.200 nan 8.300 nan 0.000 0.497 76 V N -1.049 118.773 119.914 -0.153 0.000 2.500 76 V HA -0.160 3.962 4.120 0.002 0.000 0.243 76 V C 1.542 177.240 176.094 -0.660 0.000 1.039 76 V CA 1.588 63.601 62.300 -0.478 0.000 1.053 76 V CB -0.520 30.893 31.823 -0.683 0.000 0.695 76 V HN 0.244 nan 8.190 nan 0.000 0.463 77 F N 0.096 119.885 119.950 -0.269 0.000 2.717 77 F HA 0.602 5.130 4.527 0.001 0.000 0.297 77 F C 1.317 177.058 175.800 -0.099 0.000 1.113 77 F CA 0.486 58.361 58.000 -0.207 0.000 1.319 77 F CB 0.088 38.903 39.000 -0.308 0.000 1.097 77 F HN 0.250 nan 8.300 nan 0.000 0.595 78 G N 0.909 109.742 108.800 0.055 0.000 2.730 78 G HA2 -0.169 3.792 3.960 0.002 0.000 0.686 78 G HA3 -0.169 3.792 3.960 0.002 0.000 0.686 78 G C -1.400 173.611 174.900 0.185 0.000 1.343 78 G CA -0.863 44.278 45.100 0.068 0.000 0.826 78 G HN 0.098 nan 8.290 nan 0.000 0.582 79 D N 1.175 121.663 120.400 0.147 0.000 2.380 79 D HA 0.494 5.135 4.640 0.002 0.000 0.230 79 D C -0.192 176.164 176.300 0.094 0.000 1.154 79 D CA -1.805 52.294 54.000 0.164 0.000 0.859 79 D CB 1.304 42.170 40.800 0.111 0.000 1.045 79 D HN 0.153 nan 8.370 nan 0.000 0.495 80 P HA 0.076 nan 4.420 nan 0.000 0.236 80 P C 0.061 177.343 177.300 -0.030 0.000 1.177 80 P CA 0.046 63.151 63.100 0.008 0.000 0.773 80 P CB -0.067 31.616 31.700 -0.028 0.000 0.878 81 c N -2.582 115.994 118.600 -0.040 0.000 3.277 81 c HA 0.441 5.012 4.570 0.002 0.000 0.352 81 c C -0.241 173.835 174.090 -0.024 0.000 0.998 81 c CA -1.433 54.872 56.329 -0.041 0.000 1.303 81 c CB -0.797 41.669 42.510 -0.073 0.000 1.698 81 c HN 0.030 nan 8.230 nan 0.000 0.574 82 V N 4.910 124.825 119.914 0.002 0.000 2.720 82 V HA 0.446 4.567 4.120 0.002 0.000 0.307 82 V C 1.581 177.685 176.094 0.017 0.000 1.071 82 V CA 3.163 65.474 62.300 0.017 0.000 1.199 82 V CB 0.836 32.673 31.823 0.023 0.000 0.900 82 V HN 2.428 nan 8.190 nan 0.000 0.494 83 G N 3.999 112.817 108.800 0.030 0.000 2.217 83 G HA2 -0.218 3.743 3.960 0.002 0.000 0.246 83 G HA3 -0.218 3.743 3.960 0.002 0.000 0.246 83 G C 0.318 175.243 174.900 0.042 0.000 0.990 83 G CA 0.237 45.358 45.100 0.036 0.000 0.627 83 G HN 1.069 nan 8.290 nan 0.000 0.522 84 T N 0.545 115.114 114.554 0.024 0.000 2.794 84 T HA 0.494 4.845 4.350 0.002 0.000 0.280 84 T C -0.474 174.250 174.700 0.039 0.000 0.987 84 T CA -0.348 61.766 62.100 0.023 0.000 0.993 84 T CB 1.678 70.529 68.868 -0.028 0.000 0.939 84 T HN 0.341 nan 8.240 nan 0.000 0.449 85 Y N 3.626 123.906 120.300 -0.032 0.000 2.402 85 Y HA 0.336 4.887 4.550 0.001 0.000 0.333 85 Y C 0.503 176.377 175.900 -0.044 0.000 1.076 85 Y CA 0.066 58.154 58.100 -0.020 0.000 1.299 85 Y CB 0.326 38.786 38.460 0.001 0.000 1.197 85 Y HN 0.524 nan 8.280 nan 0.000 0.517 86 K N 5.185 125.203 120.400 -0.637 0.000 2.288 86 K HA 0.501 4.822 4.320 0.002 0.000 0.234 86 K C -1.710 174.581 176.600 -0.514 0.000 1.037 86 K CA -0.884 55.024 56.287 -0.632 0.000 0.914 86 K CB 1.710 33.663 32.500 -0.911 0.000 1.197 86 K HN 0.663 nan 8.250 nan 0.000 0.471 87 Y N -1.837 118.184 120.300 -0.465 0.000 2.609 87 Y HA 0.551 5.102 4.550 0.002 0.000 0.336 87 Y C -1.714 174.094 175.900 -0.154 0.000 1.129 87 Y CA -1.550 56.409 58.100 -0.234 0.000 1.040 87 Y CB 0.727 39.096 38.460 -0.151 0.000 1.310 87 Y HN 0.292 nan 8.280 nan 0.000 0.460 88 L N 3.293 124.594 121.223 0.131 0.000 2.265 88 L HA 0.519 4.860 4.340 0.002 0.000 0.289 88 L C -1.054 175.887 176.870 0.117 0.000 1.033 88 L CA -0.176 54.689 54.840 0.043 0.000 0.814 88 L CB 0.951 43.037 42.059 0.046 0.000 1.203 88 L HN 0.780 nan 8.230 nan 0.000 0.423 89 D N 3.533 123.975 120.400 0.070 0.000 2.441 89 D HA 0.331 4.972 4.640 0.002 0.000 0.231 89 D C -1.137 175.202 176.300 0.065 0.000 1.073 89 D CA -0.098 53.974 54.000 0.119 0.000 0.850 89 D CB 1.011 41.910 40.800 0.164 0.000 1.062 89 D HN 0.569 nan 8.370 nan 0.000 0.524 90 T N 3.173 117.784 114.554 0.095 0.000 2.779 90 T HA 0.348 4.699 4.350 0.002 0.000 0.280 90 T C -0.151 174.661 174.700 0.188 0.000 0.987 90 T CA -0.682 61.485 62.100 0.112 0.000 0.966 90 T CB 1.396 70.320 68.868 0.095 0.000 0.933 90 T HN 0.185 nan 8.240 nan 0.000 0.442 91 K N 3.457 123.953 120.400 0.159 0.000 2.265 91 K HA 0.545 4.866 4.320 0.002 0.000 0.267 91 K C -1.266 175.465 176.600 0.220 0.000 0.994 91 K CA -0.703 55.672 56.287 0.146 0.000 0.860 91 K CB 0.368 32.912 32.500 0.073 0.000 1.099 91 K HN 0.654 nan 8.250 nan 0.000 0.448 92 Y N 0.150 120.464 120.300 0.023 0.000 2.655 92 Y HA 0.713 5.264 4.550 0.001 0.000 0.336 92 Y C -1.092 174.843 175.900 0.058 0.000 1.154 92 Y CA -1.149 56.969 58.100 0.030 0.000 1.055 92 Y CB 0.972 39.443 38.460 0.018 0.000 1.295 92 Y HN 0.500 nan 8.280 nan 0.000 0.465 93 S N -0.152 115.639 115.700 0.151 0.000 2.632 93 S HA 0.781 5.252 4.470 0.002 0.000 0.289 93 S C -1.546 173.156 174.600 0.170 0.000 1.115 93 S CA -0.774 57.459 58.200 0.055 0.000 0.889 93 S CB 1.366 64.622 63.200 0.092 0.000 1.116 93 S HN 0.928 nan 8.310 nan 0.000 0.486 94 c N 2.592 121.244 118.600 0.088 0.000 2.281 94 c HA 0.816 5.387 4.570 0.002 0.000 0.323 94 c C 0.462 174.591 174.090 0.065 0.000 1.270 94 c CA -0.543 55.851 56.329 0.109 0.000 1.559 94 c CB -0.298 42.264 42.510 0.086 0.000 2.239 94 c HN 0.819 nan 8.230 nan 0.000 0.488 95 V N 1.581 121.538 119.914 0.070 0.000 3.103 95 V HA 0.672 4.793 4.120 0.002 0.000 0.318 95 V C -0.237 175.873 176.094 0.026 0.000 1.114 95 V CA -0.725 61.593 62.300 0.031 0.000 1.020 95 V CB 1.318 33.144 31.823 0.006 0.000 1.085 95 V HN 0.958 nan 8.190 nan 0.000 0.446 96 Q N -0.858 118.947 119.800 0.008 0.000 2.487 96 Q HA -0.230 4.111 4.340 0.002 0.000 0.279 96 Q C 0.140 176.147 176.000 0.010 0.000 1.228 96 Q CA 1.234 57.042 55.803 0.007 0.000 0.873 96 Q CB -1.261 27.483 28.738 0.011 0.000 1.260 96 Q HN 0.924 nan 8.270 nan 0.000 0.471 97 Q N 1.064 120.869 119.800 0.008 0.000 2.304 97 Q HA 0.155 4.496 4.340 0.002 0.000 0.260 97 Q C -0.004 175.996 176.000 0.000 0.000 0.965 97 Q CA -0.104 55.704 55.803 0.008 0.000 0.898 97 Q CB 0.832 29.575 28.738 0.008 0.000 1.196 97 Q HN 0.305 nan 8.270 nan 0.000 0.402 98 Q N 2.599 122.400 119.800 0.001 0.000 2.310 98 Q HA -0.098 4.243 4.340 0.002 0.000 0.315 98 Q C -0.744 175.247 176.000 -0.016 0.000 1.081 98 Q CA 0.423 56.224 55.803 -0.004 0.000 0.981 98 Q CB 0.636 29.375 28.738 0.001 0.000 1.184 98 Q HN 0.485 nan 8.270 nan 0.000 0.389 99 E N 2.801 122.985 120.200 -0.027 0.000 2.289 99 E HA 0.151 4.502 4.350 0.002 0.000 0.278 99 E C -0.824 175.731 176.600 -0.074 0.000 1.032 99 E CA -0.053 56.319 56.400 -0.047 0.000 0.854 99 E CB 1.461 31.130 29.700 -0.052 0.000 1.046 99 E HN 0.518 nan 8.360 nan 0.000 0.409 100 T N 3.680 118.185 114.554 -0.082 0.000 2.767 100 T HA 0.444 4.795 4.350 0.002 0.000 0.288 100 T C 0.577 175.165 174.700 -0.186 0.000 0.963 100 T CA -0.403 61.625 62.100 -0.120 0.000 1.019 100 T CB 0.334 69.159 68.868 -0.071 0.000 0.923 100 T HN 0.222 nan 8.240 nan 0.000 0.468 101 I N 2.627 122.981 120.570 -0.361 0.000 2.359 101 I HA 0.397 4.568 4.170 0.002 0.000 0.294 101 I C 0.336 176.209 176.117 -0.406 0.000 0.987 101 I CA -0.409 60.615 61.300 -0.459 0.000 1.225 101 I CB 1.487 39.019 38.000 -0.781 0.000 1.366 101 I HN 0.504 nan 8.210 nan 0.000 0.466 102 S N 3.406 119.004 115.700 -0.170 0.000 2.542 102 S HA 0.705 5.176 4.470 0.002 0.000 0.293 102 S C -0.751 173.867 174.600 0.029 0.000 1.089 102 S CA -0.654 57.526 58.200 -0.033 0.000 0.961 102 S CB 2.077 65.269 63.200 -0.014 0.000 1.062 102 S HN 0.609 nan 8.310 nan 0.000 0.483 103 S N 1.732 117.490 115.700 0.096 0.000 2.546 103 S HA 0.582 5.053 4.470 0.002 0.000 0.274 103 S C -1.363 173.290 174.600 0.087 0.000 1.121 103 S CA -0.682 57.575 58.200 0.095 0.000 0.887 103 S CB 0.998 64.284 63.200 0.144 0.000 1.094 103 S HN 0.522 nan 8.310 nan 0.000 0.474 104 I N 2.860 123.462 120.570 0.053 0.000 2.362 104 I HA 0.489 4.660 4.170 0.002 0.000 0.289 104 I C -1.157 174.992 176.117 0.052 0.000 0.994 104 I CA -0.583 60.741 61.300 0.041 0.000 1.158 104 I CB 1.114 39.070 38.000 -0.073 0.000 1.315 104 I HN 0.500 nan 8.210 nan 0.000 0.451 105 I N 5.867 126.498 120.570 0.101 0.000 2.439 105 I HA 0.334 4.505 4.170 0.002 0.000 0.285 105 I C 0.066 176.265 176.117 0.137 0.000 1.021 105 I CA -0.147 61.216 61.300 0.105 0.000 1.091 105 I CB 1.492 39.560 38.000 0.113 0.000 1.242 105 I HN 0.456 nan 8.210 nan 0.000 0.439 106 c N 3.716 122.386 118.600 0.116 0.000 2.657 106 c HA 0.178 4.749 4.570 0.002 0.000 0.404 106 c C 1.053 175.210 174.090 0.112 0.000 1.291 106 c CA -0.612 55.786 56.329 0.116 0.000 2.218 106 c CB -0.136 42.490 42.510 0.192 0.000 2.687 106 c HN 0.780 nan 8.230 nan 0.000 0.634 107 E N 0.411 120.586 120.200 -0.042 0.000 2.529 107 E HA 0.302 4.653 4.350 0.002 0.000 0.259 107 E C 1.227 177.954 176.600 0.211 0.000 0.966 107 E CA 1.109 57.549 56.400 0.066 0.000 0.937 107 E CB -0.003 29.613 29.700 -0.140 0.000 0.923 107 E HN 1.046 nan 8.360 nan 0.000 0.468 108 G N 3.020 111.932 108.800 0.187 0.000 2.238 108 G HA2 -0.221 3.740 3.960 0.002 0.000 0.217 108 G HA3 -0.221 3.740 3.960 0.002 0.000 0.217 108 G C 0.143 175.116 174.900 0.122 0.000 0.996 108 G CA 0.125 45.323 45.100 0.163 0.000 0.632 108 G HN 0.578 nan 8.290 nan 0.000 0.503 109 S N 0.716 116.491 115.700 0.124 0.000 2.722 109 S HA 0.650 5.121 4.470 0.002 0.000 0.292 109 S C -0.823 173.825 174.600 0.080 0.000 1.135 109 S CA -0.572 57.685 58.200 0.094 0.000 1.003 109 S CB 1.528 64.786 63.200 0.097 0.000 1.067 109 S HN 0.285 nan 8.310 nan 0.000 0.546 110 D N 1.689 122.124 120.400 0.059 0.000 2.168 110 D HA 0.401 5.042 4.640 0.002 0.000 0.246 110 D C -0.179 176.152 176.300 0.052 0.000 1.050 110 D CA -0.204 53.822 54.000 0.045 0.000 0.857 110 D CB 1.447 42.261 40.800 0.023 0.000 1.169 110 D HN 0.470 nan 8.370 nan 0.000 0.453 111 S N 1.616 117.350 115.700 0.057 0.000 2.586 111 S HA 0.402 4.873 4.470 0.002 0.000 0.274 111 S C -0.186 174.430 174.600 0.027 0.000 1.281 111 S CA -0.841 57.394 58.200 0.058 0.000 1.035 111 S CB 1.852 65.103 63.200 0.084 0.000 0.962 111 S HN 0.452 nan 8.310 nan 0.000 0.512 112 Q N 1.967 121.783 119.800 0.025 0.000 2.414 112 Q HA 0.442 4.783 4.340 0.002 0.000 0.256 112 Q C -2.046 173.953 176.000 -0.003 0.000 0.974 112 Q CA -0.667 55.140 55.803 0.005 0.000 0.723 112 Q CB 0.740 29.489 28.738 0.018 0.000 1.281 112 Q HN 0.707 nan 8.270 nan 0.000 0.470 113 L N 3.518 124.693 121.223 -0.079 0.000 2.325 113 L HA 0.611 4.952 4.340 0.002 0.000 0.279 113 L C -0.760 176.044 176.870 -0.108 0.000 1.054 113 L CA -0.448 54.277 54.840 -0.192 0.000 0.804 113 L CB 1.409 43.121 42.059 -0.578 0.000 1.200 113 L HN 0.601 nan 8.230 nan 0.000 0.436 114 L N 2.489 123.728 121.223 0.026 0.000 2.472 114 L HA 0.624 4.965 4.340 0.002 0.000 0.260 114 L C -1.497 175.473 176.870 0.165 0.000 0.963 114 L CA -0.140 54.741 54.840 0.069 0.000 0.829 114 L CB 2.065 44.164 42.059 0.068 0.000 1.348 114 L HN 0.645 nan 8.230 nan 0.000 0.408 115 c N 3.606 122.272 118.600 0.110 0.000 2.301 115 c HA 0.419 4.990 4.570 0.002 0.000 0.323 115 c C 1.148 175.278 174.090 0.068 0.000 1.265 115 c CA -0.702 55.698 56.329 0.117 0.000 1.503 115 c CB 0.809 43.386 42.510 0.111 0.000 2.195 115 c HN 0.884 nan 8.230 nan 0.000 0.477 116 D N 1.213 121.648 120.400 0.059 0.000 2.117 116 D HA -0.040 4.601 4.640 0.002 0.000 0.197 116 D C 0.966 177.285 176.300 0.032 0.000 0.987 116 D CA 1.360 55.383 54.000 0.038 0.000 0.829 116 D CB 0.276 41.095 40.800 0.031 0.000 0.961 116 D HN 0.465 nan 8.370 nan 0.000 0.460 117 R N -0.694 119.827 120.500 0.035 0.000 2.686 117 R HA 0.555 4.896 4.340 0.002 0.000 0.283 117 R C 0.570 176.892 176.300 0.035 0.000 0.978 117 R CA -0.107 56.010 56.100 0.029 0.000 0.897 117 R CB 1.837 32.151 30.300 0.022 0.000 1.192 117 R HN 0.216 nan 8.270 nan 0.000 0.457 118 G N 1.873 110.691 108.800 0.030 0.000 2.632 118 G HA2 -0.227 3.734 3.960 0.002 0.000 0.224 118 G HA3 -0.227 3.734 3.960 0.002 0.000 0.224 118 G C -1.103 173.819 174.900 0.037 0.000 1.341 118 G CA -0.547 44.573 45.100 0.033 0.000 0.880 118 G HN 0.508 nan 8.290 nan 0.000 0.566 119 E N -0.871 119.354 120.200 0.041 0.000 2.288 119 E HA 0.566 4.917 4.350 0.002 0.000 0.268 119 E C 0.059 176.692 176.600 0.056 0.000 0.885 119 E CA -0.961 55.461 56.400 0.037 0.000 0.767 119 E CB 2.144 31.858 29.700 0.023 0.000 1.220 119 E HN 0.537 nan 8.360 nan 0.000 0.427 120 I N 1.954 122.548 120.570 0.040 0.000 2.710 120 I HA 0.033 4.205 4.170 0.002 0.000 0.286 120 I C 0.289 176.440 176.117 0.056 0.000 1.181 120 I CA 0.551 61.881 61.300 0.049 0.000 1.430 120 I CB 0.188 38.133 38.000 -0.091 0.000 1.367 120 I HN 0.243 nan 8.210 nan 0.000 0.577 121 R N 6.910 127.478 120.500 0.113 0.000 2.507 121 R HA 0.378 4.719 4.340 0.002 0.000 0.298 121 R C -1.178 175.199 176.300 0.128 0.000 1.087 121 R CA -0.508 55.646 56.100 0.089 0.000 0.917 121 R CB 0.434 30.781 30.300 0.077 0.000 1.173 121 R HN 0.402 nan 8.270 nan 0.000 0.472 122 I N 4.816 125.440 120.570 0.090 0.000 2.598 122 I HA 0.010 4.181 4.170 0.002 0.000 0.284 122 I C 0.964 177.138 176.117 0.095 0.000 1.140 122 I CA 0.449 61.813 61.300 0.107 0.000 1.420 122 I CB 1.230 39.267 38.000 0.062 0.000 1.387 122 I HN 0.705 nan 8.210 nan 0.000 0.553 123 Q N 6.221 126.087 119.800 0.109 0.000 2.287 123 Q HA 0.147 4.488 4.340 0.002 0.000 0.201 123 Q C 0.374 176.408 176.000 0.057 0.000 0.946 123 Q CA 0.837 56.682 55.803 0.072 0.000 0.868 123 Q CB 0.530 29.305 28.738 0.061 0.000 0.967 123 Q HN 0.736 nan 8.270 nan 0.000 0.516 124 R N -1.399 119.141 120.500 0.066 0.000 2.663 124 R HA 0.804 5.145 4.340 0.002 0.000 0.267 124 R C -1.676 174.656 176.300 0.055 0.000 1.038 124 R CA -0.615 55.514 56.100 0.049 0.000 0.886 124 R CB 1.298 31.618 30.300 0.035 0.000 1.249 124 R HN -0.022 nan 8.270 nan 0.000 0.463 125 A N 1.514 124.354 122.820 0.033 0.000 2.589 125 A HA 0.576 4.897 4.320 0.002 0.000 0.296 125 A C -1.742 175.824 177.584 -0.029 0.000 1.062 125 A CA -0.845 51.201 52.037 0.016 0.000 0.686 125 A CB 2.306 21.325 19.000 0.030 0.000 1.282 125 A HN 0.813 nan 8.150 nan 0.000 0.404 126 N N 0.661 119.318 118.700 -0.071 0.000 2.425 126 N HA 0.347 5.088 4.740 0.002 0.000 0.289 126 N C -2.219 173.160 175.510 -0.219 0.000 1.074 126 N CA -0.195 52.778 53.050 -0.129 0.000 0.905 126 N CB 1.666 40.085 38.487 -0.113 0.000 1.586 126 N HN 0.692 nan 8.380 nan 0.000 0.490 127 Y N 3.970 123.995 120.300 -0.458 0.000 2.434 127 Y HA 0.592 5.143 4.550 0.001 0.000 0.341 127 Y C 0.211 175.856 175.900 -0.424 0.000 0.965 127 Y CA 0.356 58.105 58.100 -0.585 0.000 1.205 127 Y CB 0.347 38.210 38.460 -0.995 0.000 1.121 127 Y HN 0.746 nan 8.280 nan 0.000 0.507 128 G N 5.057 113.323 108.800 -0.890 0.000 2.600 128 G HA2 0.249 4.210 3.960 0.002 0.000 0.103 128 G HA3 0.249 4.210 3.960 0.002 0.000 0.103 128 G C -1.680 172.662 174.900 -0.930 0.000 1.090 128 G CA -0.981 43.640 45.100 -0.798 0.000 1.090 128 G HN 0.607 nan 8.290 nan 0.000 0.500 129 R N 0.025 120.144 120.500 -0.636 0.000 2.522 129 R HA 0.653 4.994 4.340 0.002 0.000 0.273 129 R C -0.280 175.899 176.300 -0.202 0.000 1.133 129 R CA -0.550 55.233 56.100 -0.528 0.000 0.969 129 R CB 1.326 31.459 30.300 -0.279 0.000 1.235 129 R HN 0.521 nan 8.270 nan 0.000 0.433 130 R N 1.757 122.242 120.500 -0.025 0.000 2.544 130 R HA 0.182 4.523 4.340 0.002 0.000 0.303 130 R C -0.581 175.787 176.300 0.114 0.000 0.939 130 R CA -0.148 55.976 56.100 0.040 0.000 1.102 130 R CB 1.229 31.544 30.300 0.026 0.000 1.440 130 R HN 0.452 nan 8.270 nan 0.000 0.532 131 Q N -0.918 119.004 119.800 0.204 0.000 2.347 131 Q HA 0.236 4.577 4.340 0.002 0.000 0.271 131 Q C -0.119 175.988 176.000 0.178 0.000 1.064 131 Q CA -0.528 55.373 55.803 0.163 0.000 0.800 131 Q CB 1.870 30.674 28.738 0.110 0.000 1.304 131 Q HN 0.026 nan 8.270 nan 0.000 0.438 132 H N 1.556 120.669 119.070 0.071 0.000 2.395 132 H HA -0.022 4.535 4.556 0.001 0.000 0.299 132 H C -0.222 175.141 175.328 0.058 0.000 1.070 132 H CA 1.455 57.544 56.048 0.069 0.000 1.356 132 H CB 0.775 30.567 29.762 0.049 0.000 1.401 132 H HN 0.638 nan 8.280 nan 0.000 0.524 133 D N 0.461 120.951 120.400 0.149 0.000 2.340 133 D HA 0.074 4.715 4.640 0.002 0.000 0.220 133 D C 0.061 176.347 176.300 -0.024 0.000 1.039 133 D CA 0.061 54.107 54.000 0.076 0.000 0.866 133 D CB 0.611 41.463 40.800 0.086 0.000 0.913 133 D HN 0.033 nan 8.370 nan 0.000 0.523 134 V N 0.674 120.532 119.914 -0.092 0.000 2.439 134 V HA 0.099 4.220 4.120 0.002 0.000 0.282 134 V C 0.695 176.637 176.094 -0.252 0.000 1.039 134 V CA -0.852 61.282 62.300 -0.277 0.000 0.913 134 V CB 1.309 32.769 31.823 -0.605 0.000 0.983 134 V HN 0.305 nan 8.190 nan 0.000 0.460 135 c N 4.223 122.722 118.600 -0.168 0.000 3.727 135 c HA -0.132 4.439 4.570 0.002 0.000 0.293 135 c C 1.556 175.747 174.090 0.168 0.000 1.339 135 c CA 0.973 57.325 56.329 0.038 0.000 2.150 135 c CB -2.552 39.996 42.510 0.062 0.000 1.383 135 c HN 1.165 nan 8.230 nan 0.000 0.614 136 S N -2.117 113.617 115.700 0.057 0.000 2.687 136 S HA 0.265 4.736 4.470 0.002 0.000 0.247 136 S C 0.196 174.790 174.600 -0.011 0.000 1.050 136 S CA -0.148 58.066 58.200 0.022 0.000 1.063 136 S CB 0.053 63.233 63.200 -0.035 0.000 1.039 136 S HN 0.630 nan 8.310 nan 0.000 0.580 137 I N 3.802 124.368 120.570 -0.007 0.000 2.741 137 I HA 0.406 4.577 4.170 0.002 0.000 0.288 137 I C 1.357 177.447 176.117 -0.046 0.000 1.192 137 I CA 1.601 62.891 61.300 -0.016 0.000 1.426 137 I CB -0.156 37.839 38.000 -0.008 0.000 1.367 137 I HN 0.617 nan 8.210 nan 0.000 0.563 138 G N 5.685 114.465 108.800 -0.034 0.000 2.168 138 G HA2 -0.253 3.708 3.960 0.002 0.000 0.257 138 G HA3 -0.253 3.708 3.960 0.002 0.000 0.257 138 G C 0.335 175.190 174.900 -0.076 0.000 0.997 138 G CA -0.142 44.930 45.100 -0.047 0.000 0.708 138 G HN 0.575 nan 8.290 nan 0.000 0.520 139 R N 0.530 120.984 120.500 -0.078 0.000 2.346 139 R HA 0.449 4.790 4.340 0.002 0.000 0.311 139 R C -2.146 174.133 176.300 -0.033 0.000 0.983 139 R CA -2.078 53.961 56.100 -0.101 0.000 0.880 139 R CB 0.954 31.180 30.300 -0.124 0.000 1.100 139 R HN 0.209 nan 8.270 nan 0.000 0.453 140 P HA -0.002 nan 4.420 nan 0.000 0.269 140 P C 0.833 178.123 177.300 -0.017 0.000 1.209 140 P CA -0.085 63.010 63.100 -0.008 0.000 0.776 140 P CB 0.364 32.014 31.700 -0.083 0.000 0.876 141 H N 2.548 121.639 119.070 0.036 0.000 2.357 141 H HA -0.229 4.328 4.556 0.002 0.000 0.296 141 H C 1.085 176.452 175.328 0.064 0.000 1.108 141 H CA 1.873 57.968 56.048 0.078 0.000 1.273 141 H CB -1.035 28.781 29.762 0.091 0.000 1.367 141 H HN 0.316 nan 8.280 nan 0.000 0.498 142 Q N 1.056 120.584 119.800 -0.454 0.000 2.077 142 Q HA -0.159 4.182 4.340 0.002 0.000 0.206 142 Q C 2.437 178.386 176.000 -0.085 0.000 0.989 142 Q CA 2.162 57.819 55.803 -0.244 0.000 0.853 142 Q CB -0.225 28.348 28.738 -0.276 0.000 0.907 142 Q HN 0.689 nan 8.270 nan 0.000 0.418 143 Q N -0.627 119.129 119.800 -0.073 0.000 2.482 143 Q HA 0.038 4.379 4.340 0.002 0.000 0.209 143 Q C 1.013 177.017 176.000 0.007 0.000 0.961 143 Q CA 0.504 56.302 55.803 -0.009 0.000 0.945 143 Q CB 0.302 29.049 28.738 0.014 0.000 1.012 143 Q HN 0.384 nan 8.270 nan 0.000 0.515 144 L N -0.914 120.291 121.223 -0.030 0.000 2.817 144 L HA 0.145 4.486 4.340 0.002 0.000 0.248 144 L C 1.974 178.839 176.870 -0.008 0.000 1.133 144 L CA -0.074 54.693 54.840 -0.123 0.000 0.935 144 L CB 0.070 41.863 42.059 -0.443 0.000 1.266 144 L HN 0.021 nan 8.230 nan 0.000 0.535 145 K N 1.291 121.741 120.400 0.084 0.000 2.009 145 K HA -0.182 4.139 4.320 0.002 0.000 0.210 145 K C 1.082 177.741 176.600 0.098 0.000 1.049 145 K CA 1.310 57.681 56.287 0.141 0.000 0.929 145 K CB 0.037 32.597 32.500 0.099 0.000 0.714 145 K HN 0.121 nan 8.250 nan 0.000 0.440 146 N N 1.537 120.260 118.700 0.039 0.000 2.406 146 N HA -0.047 4.694 4.740 0.002 0.000 0.269 146 N C -0.736 174.774 175.510 0.001 0.000 1.210 146 N CA 0.393 53.449 53.050 0.010 0.000 0.966 146 N CB 0.785 39.260 38.487 -0.021 0.000 1.293 146 N HN 0.260 nan 8.380 nan 0.000 0.491 147 T N 0.063 114.633 114.554 0.027 0.000 3.258 147 T HA 0.293 4.644 4.350 0.002 0.000 0.263 147 T C 0.033 174.732 174.700 -0.002 0.000 0.983 147 T CA -0.498 61.618 62.100 0.028 0.000 0.907 147 T CB -0.842 68.075 68.868 0.082 0.000 1.096 147 T HN 0.467 nan 8.240 nan 0.000 0.556 148 N N -0.028 118.655 118.700 -0.028 0.000 2.466 148 N HA 0.239 4.981 4.740 0.002 0.000 0.272 148 N C -0.680 174.791 175.510 -0.064 0.000 1.455 148 N CA -0.540 52.489 53.050 -0.036 0.000 0.875 148 N CB 0.653 39.129 38.487 -0.019 0.000 1.372 148 N HN 0.378 nan 8.380 nan 0.000 0.492 149 c N 2.138 120.675 118.600 -0.104 0.000 2.322 149 c HA 0.481 5.052 4.570 0.002 0.000 0.343 149 c C -0.219 173.769 174.090 -0.171 0.000 1.190 149 c CA -0.404 55.839 56.329 -0.143 0.000 1.704 149 c CB -1.743 40.649 42.510 -0.196 0.000 2.293 149 c HN 0.340 nan 8.230 nan 0.000 0.523 150 L N 5.139 126.291 121.223 -0.118 0.000 2.342 150 L HA 0.559 4.900 4.340 0.002 0.000 0.271 150 L C 0.145 176.970 176.870 -0.075 0.000 1.008 150 L CA -0.143 54.635 54.840 -0.104 0.000 0.818 150 L CB 2.004 44.024 42.059 -0.064 0.000 1.296 150 L HN 0.565 nan 8.230 nan 0.000 0.427 151 S N 0.973 116.635 115.700 -0.064 0.000 2.542 151 S HA 0.213 4.684 4.470 0.002 0.000 0.245 151 S C 0.552 175.152 174.600 -0.001 0.000 1.325 151 S CA -0.567 57.627 58.200 -0.010 0.000 1.176 151 S CB 0.908 64.127 63.200 0.032 0.000 1.045 151 S HN 0.730 nan 8.310 nan 0.000 0.481 152 Q N 1.717 121.520 119.800 0.005 0.000 2.248 152 Q HA -0.107 4.234 4.340 0.002 0.000 0.208 152 Q C 1.722 177.737 176.000 0.025 0.000 0.984 152 Q CA 1.716 57.525 55.803 0.009 0.000 0.875 152 Q CB -0.111 28.632 28.738 0.008 0.000 0.910 152 Q HN 0.869 nan 8.270 nan 0.000 0.433 153 S N -1.151 114.575 115.700 0.043 0.000 2.593 153 S HA 0.036 4.507 4.470 0.002 0.000 0.217 153 S C 1.611 176.268 174.600 0.095 0.000 0.966 153 S CA 0.301 58.538 58.200 0.061 0.000 0.914 153 S CB 0.116 63.354 63.200 0.063 0.000 0.776 153 S HN 0.162 nan 8.310 nan 0.000 0.523 154 T N 3.061 117.666 114.554 0.085 0.000 2.635 154 T HA -0.152 4.199 4.350 0.002 0.000 0.267 154 T C 1.917 176.685 174.700 0.112 0.000 1.040 154 T CA 2.260 64.421 62.100 0.101 0.000 1.156 154 T CB -1.182 67.645 68.868 -0.068 0.000 0.863 154 T HN 0.562 nan 8.240 nan 0.000 0.430 155 T N 2.466 117.056 114.554 0.061 0.000 2.635 155 T HA -0.185 4.166 4.350 0.002 0.000 0.267 155 T C 2.499 177.237 174.700 0.063 0.000 1.040 155 T CA 1.998 64.132 62.100 0.058 0.000 1.156 155 T CB -0.676 68.216 68.868 0.040 0.000 0.863 155 T HN 0.655 nan 8.240 nan 0.000 0.430 156 S N 1.628 117.362 115.700 0.056 0.000 2.382 156 S HA -0.080 4.391 4.470 0.002 0.000 0.228 156 S C 1.939 176.567 174.600 0.047 0.000 1.027 156 S CA 0.893 59.119 58.200 0.044 0.000 0.991 156 S CB -0.347 62.873 63.200 0.033 0.000 0.823 156 S HN 0.476 nan 8.310 nan 0.000 0.469 157 K N 0.358 120.804 120.400 0.076 0.000 2.026 157 K HA 0.038 4.359 4.320 0.002 0.000 0.208 157 K C 2.336 178.970 176.600 0.056 0.000 1.048 157 K CA 1.493 57.817 56.287 0.062 0.000 0.929 157 K CB -0.295 32.270 32.500 0.109 0.000 0.713 157 K HN 0.332 nan 8.250 nan 0.000 0.439 158 M N 0.359 120.032 119.600 0.121 0.000 2.159 158 M HA -0.091 4.390 4.480 0.002 0.000 0.263 158 M C 2.424 178.743 176.300 0.031 0.000 1.063 158 M CA 1.341 56.695 55.300 0.090 0.000 1.110 158 M CB -1.044 31.627 32.600 0.119 0.000 1.374 158 M HN 0.157 nan 8.290 nan 0.000 0.411 159 A N -0.063 122.778 122.820 0.034 0.000 1.877 159 A HA -0.211 4.110 4.320 0.002 0.000 0.216 159 A C 2.146 179.732 177.584 0.003 0.000 1.186 159 A CA 2.008 54.056 52.037 0.019 0.000 0.620 159 A CB -0.822 18.193 19.000 0.025 0.000 0.822 159 A HN 0.587 nan 8.150 nan 0.000 0.443 160 E N -0.427 119.774 120.200 0.002 0.000 2.110 160 E HA -0.208 4.143 4.350 0.002 0.000 0.193 160 E C 2.177 178.763 176.600 -0.024 0.000 0.988 160 E CA 1.230 57.624 56.400 -0.011 0.000 0.804 160 E CB -0.058 29.634 29.700 -0.015 0.000 0.745 160 E HN 0.606 nan 8.360 nan 0.000 0.458 161 R N -1.098 119.383 120.500 -0.032 0.000 2.161 161 R HA 0.071 4.412 4.340 0.002 0.000 0.213 161 R C 1.961 178.234 176.300 -0.046 0.000 1.055 161 R CA 0.991 57.063 56.100 -0.047 0.000 0.996 161 R CB 0.237 30.497 30.300 -0.067 0.000 0.901 161 R HN 0.276 nan 8.270 nan 0.000 0.456 162 c N -0.478 118.096 118.600 -0.042 0.000 3.123 162 c HA 0.202 4.773 4.570 0.002 0.000 0.399 162 c C 0.083 174.145 174.090 -0.047 0.000 1.320 162 c CA -0.753 55.539 56.329 -0.060 0.000 1.949 162 c CB 0.017 42.470 42.510 -0.095 0.000 2.692 162 c HN 0.284 nan 8.230 nan 0.000 0.623 163 D N 1.067 121.453 120.400 -0.025 0.000 2.488 163 D HA 0.380 5.021 4.640 0.002 0.000 0.238 163 D C 1.268 177.562 176.300 -0.009 0.000 1.138 163 D CA 2.033 56.027 54.000 -0.009 0.000 0.873 163 D CB 0.167 40.970 40.800 0.004 0.000 1.183 163 D HN 0.579 nan 8.370 nan 0.000 0.458 164 G N 1.772 110.572 108.800 -0.001 0.000 2.159 164 G HA2 -0.298 3.663 3.960 0.002 0.000 0.256 164 G HA3 -0.298 3.663 3.960 0.002 0.000 0.256 164 G C 0.244 175.141 174.900 -0.005 0.000 0.977 164 G CA 0.269 45.369 45.100 0.000 0.000 0.652 164 G HN 0.500 nan 8.290 nan 0.000 0.531 165 K N -0.607 119.785 120.400 -0.015 0.000 2.156 165 K HA 0.553 4.874 4.320 0.002 0.000 0.250 165 K C 1.192 177.783 176.600 -0.015 0.000 0.955 165 K CA -0.642 55.633 56.287 -0.019 0.000 0.855 165 K CB 1.713 34.193 32.500 -0.033 0.000 1.101 165 K HN 0.092 nan 8.250 nan 0.000 0.434 166 R N 1.132 121.627 120.500 -0.009 0.000 2.073 166 R HA -0.091 4.250 4.340 0.002 0.000 0.229 166 R C 0.231 176.526 176.300 -0.009 0.000 1.120 166 R CA 1.443 57.543 56.100 0.001 0.000 0.967 166 R CB 0.433 30.736 30.300 0.004 0.000 0.862 166 R HN 0.657 nan 8.270 nan 0.000 0.436 167 Q N -0.418 119.367 119.800 -0.025 0.000 2.379 167 Q HA 0.328 4.669 4.340 0.002 0.000 0.278 167 Q C -2.196 173.771 176.000 -0.055 0.000 1.068 167 Q CA -0.895 54.885 55.803 -0.039 0.000 0.816 167 Q CB 2.407 31.134 28.738 -0.018 0.000 1.387 167 Q HN 0.248 nan 8.270 nan 0.000 0.413 168 c N 4.707 123.261 118.600 -0.077 0.000 2.535 168 c HA 0.679 5.250 4.570 0.002 0.000 0.319 168 c C -1.419 172.634 174.090 -0.061 0.000 1.171 168 c CA -0.507 55.777 56.329 -0.075 0.000 1.394 168 c CB 0.888 43.335 42.510 -0.104 0.000 1.990 168 c HN 0.775 nan 8.230 nan 0.000 0.466 169 I N 6.683 127.226 120.570 -0.047 0.000 2.362 169 I HA 0.522 4.693 4.170 0.002 0.000 0.289 169 I C -0.361 175.729 176.117 -0.043 0.000 0.994 169 I CA -0.382 60.898 61.300 -0.034 0.000 1.158 169 I CB 1.403 39.388 38.000 -0.026 0.000 1.315 169 I HN 0.383 nan 8.210 nan 0.000 0.451 170 V N 6.336 126.231 119.914 -0.031 0.000 2.525 170 V HA 0.296 4.417 4.120 0.002 0.000 0.299 170 V C 0.236 176.314 176.094 -0.027 0.000 1.034 170 V CA -1.092 61.175 62.300 -0.054 0.000 0.863 170 V CB 2.249 34.051 31.823 -0.036 0.000 0.999 170 V HN 0.657 nan 8.190 nan 0.000 0.423 171 K N 3.406 123.763 120.400 -0.073 0.000 2.416 171 K HA 0.293 4.614 4.320 0.002 0.000 0.283 171 K C -0.449 176.141 176.600 -0.016 0.000 1.037 171 K CA -0.229 56.033 56.287 -0.040 0.000 0.995 171 K CB 0.900 33.359 32.500 -0.069 0.000 0.938 171 K HN 0.518 nan 8.250 nan 0.000 0.475 172 V N 5.473 125.442 119.914 0.091 0.000 2.313 172 V HA 0.106 4.227 4.120 0.002 0.000 0.252 172 V C -0.252 175.918 176.094 0.126 0.000 1.112 172 V CA 0.006 62.425 62.300 0.198 0.000 0.984 172 V CB -0.346 31.619 31.823 0.236 0.000 1.157 172 V HN 0.908 nan 8.190 nan 0.000 0.493 173 S N 1.858 117.547 115.700 -0.019 0.000 2.615 173 S HA 0.348 4.819 4.470 0.002 0.000 0.269 173 S C 0.343 174.880 174.600 -0.106 0.000 1.161 173 S CA -0.784 57.417 58.200 0.002 0.000 0.817 173 S CB 1.198 64.400 63.200 0.003 0.000 1.131 173 S HN 0.414 nan 8.310 nan 0.000 0.467 174 N N 1.186 119.917 118.700 0.053 0.000 2.223 174 N HA -0.124 4.617 4.740 0.002 0.000 0.185 174 N C 1.842 177.334 175.510 -0.030 0.000 1.016 174 N CA 1.245 54.336 53.050 0.068 0.000 0.863 174 N CB -0.215 38.343 38.487 0.119 0.000 0.983 174 N HN 0.760 nan 8.380 nan 0.000 0.429 175 S N -0.115 115.549 115.700 -0.060 0.000 2.469 175 S HA -0.054 4.417 4.470 0.002 0.000 0.238 175 S C 1.773 176.269 174.600 -0.173 0.000 0.998 175 S CA 0.703 58.849 58.200 -0.089 0.000 0.957 175 S CB -0.193 62.964 63.200 -0.072 0.000 0.764 175 S HN 0.066 nan 8.310 nan 0.000 0.514 176 V N -0.565 119.168 119.914 -0.301 0.000 2.627 176 V HA 0.278 4.399 4.120 0.002 0.000 0.239 176 V C 1.569 177.314 176.094 -0.582 0.000 1.077 176 V CA 0.849 62.826 62.300 -0.539 0.000 1.103 176 V CB -0.552 30.741 31.823 -0.882 0.000 0.802 176 V HN 0.497 nan 8.190 nan 0.000 0.482 177 F N 0.698 120.479 119.950 -0.282 0.000 2.731 177 F HA 0.613 5.141 4.527 0.002 0.000 0.298 177 F C 1.370 177.124 175.800 -0.076 0.000 1.106 177 F CA 0.445 58.312 58.000 -0.221 0.000 1.329 177 F CB -0.166 38.584 39.000 -0.417 0.000 1.100 177 F HN 0.285 nan 8.300 nan 0.000 0.592 178 G N 0.709 109.564 108.800 0.091 0.000 2.756 178 G HA2 -0.188 3.773 3.960 0.002 0.000 0.678 178 G HA3 -0.188 3.773 3.960 0.002 0.000 0.678 178 G C -1.355 173.671 174.900 0.210 0.000 1.349 178 G CA -0.662 44.505 45.100 0.111 0.000 0.847 178 G HN 0.142 nan 8.290 nan 0.000 0.548 179 D N 0.915 121.408 120.400 0.156 0.000 2.473 179 D HA 0.505 5.146 4.640 0.002 0.000 0.226 179 D C -0.204 176.149 176.300 0.088 0.000 1.089 179 D CA -1.743 52.353 54.000 0.160 0.000 0.883 179 D CB 1.162 42.025 40.800 0.105 0.000 1.029 179 D HN 0.153 nan 8.370 nan 0.000 0.517 180 P HA 0.008 nan 4.420 nan 0.000 0.230 180 P C 0.211 177.490 177.300 -0.034 0.000 1.158 180 P CA 0.207 63.311 63.100 0.007 0.000 0.769 180 P CB -0.161 31.521 31.700 -0.029 0.000 0.807 181 c N -2.007 116.565 118.600 -0.047 0.000 3.277 181 c HA 0.445 5.016 4.570 0.002 0.000 0.352 181 c C 0.004 174.072 174.090 -0.037 0.000 0.998 181 c CA -1.634 54.663 56.329 -0.052 0.000 1.303 181 c CB -0.628 41.831 42.510 -0.086 0.000 1.698 181 c HN 0.082 nan 8.230 nan 0.000 0.574 182 V N 1.580 121.488 119.914 -0.009 0.000 2.644 182 V HA 0.592 4.713 4.120 0.002 0.000 0.305 182 V C 1.322 177.414 176.094 -0.002 0.000 1.053 182 V CA 1.768 64.070 62.300 0.003 0.000 1.186 182 V CB 0.253 32.083 31.823 0.011 0.000 0.895 182 V HN 2.637 nan 8.190 nan 0.000 0.490 183 G N 2.841 111.645 108.800 0.006 0.000 2.195 183 G HA2 -0.207 3.754 3.960 0.002 0.000 0.246 183 G HA3 -0.207 3.754 3.960 0.002 0.000 0.246 183 G C 0.271 175.174 174.900 0.004 0.000 0.984 183 G CA 0.107 45.209 45.100 0.004 0.000 0.633 183 G HN 1.193 nan 8.290 nan 0.000 0.525 184 T N 0.640 115.190 114.554 -0.007 0.000 2.771 184 T HA 0.484 4.835 4.350 0.002 0.000 0.281 184 T C -0.407 174.296 174.700 0.004 0.000 0.982 184 T CA -0.362 61.730 62.100 -0.015 0.000 0.978 184 T CB 1.529 70.356 68.868 -0.068 0.000 0.930 184 T HN 0.347 nan 8.240 nan 0.000 0.447 185 Y N 3.876 124.136 120.300 -0.067 0.000 2.465 185 Y HA 0.296 4.847 4.550 0.002 0.000 0.331 185 Y C 0.539 176.394 175.900 -0.075 0.000 1.102 185 Y CA 0.163 58.236 58.100 -0.046 0.000 1.358 185 Y CB 0.321 38.770 38.460 -0.018 0.000 1.213 185 Y HN 0.532 nan 8.280 nan 0.000 0.525 186 K N 5.110 125.088 120.400 -0.703 0.000 2.354 186 K HA 0.520 4.841 4.320 0.002 0.000 0.238 186 K C -1.731 174.509 176.600 -0.600 0.000 1.068 186 K CA -0.873 54.983 56.287 -0.719 0.000 0.925 186 K CB 1.737 33.671 32.500 -0.943 0.000 1.286 186 K HN 0.664 nan 8.250 nan 0.000 0.500 187 Y N -1.960 118.048 120.300 -0.487 0.000 2.641 187 Y HA 0.507 5.058 4.550 0.002 0.000 0.333 187 Y C -1.802 174.017 175.900 -0.135 0.000 1.174 187 Y CA -1.510 56.448 58.100 -0.237 0.000 1.057 187 Y CB 0.558 38.910 38.460 -0.179 0.000 1.322 187 Y HN 0.297 nan 8.280 nan 0.000 0.457 188 L N 3.112 124.442 121.223 0.179 0.000 2.264 188 L HA 0.552 4.893 4.340 0.002 0.000 0.289 188 L C -1.048 175.918 176.870 0.160 0.000 1.044 188 L CA -0.067 54.822 54.840 0.083 0.000 0.807 188 L CB 0.920 43.026 42.059 0.077 0.000 1.192 188 L HN 0.765 nan 8.230 nan 0.000 0.425 189 D N 4.442 124.907 120.400 0.110 0.000 2.453 189 D HA 0.365 5.006 4.640 0.002 0.000 0.238 189 D C -1.421 174.928 176.300 0.081 0.000 1.088 189 D CA -0.062 54.022 54.000 0.140 0.000 0.854 189 D CB 1.538 42.442 40.800 0.173 0.000 1.076 189 D HN 0.371 nan 8.370 nan 0.000 0.533 190 V N 2.619 122.598 119.914 0.108 0.000 2.735 190 V HA 0.891 5.012 4.120 0.002 0.000 0.310 190 V C -1.212 174.986 176.094 0.174 0.000 1.061 190 V CA -0.503 61.875 62.300 0.130 0.000 0.913 190 V CB 1.615 33.524 31.823 0.143 0.000 1.005 190 V HN 0.708 nan 8.190 nan 0.000 0.428 191 A N 6.072 128.992 122.820 0.167 0.000 2.356 191 A HA 0.976 5.297 4.320 0.002 0.000 0.310 191 A C -1.333 176.381 177.584 0.217 0.000 1.075 191 A CA -0.435 51.678 52.037 0.127 0.000 0.746 191 A CB 1.315 20.346 19.000 0.052 0.000 1.221 191 A HN 1.694 nan 8.150 nan 0.000 0.443 192 Y N -0.684 119.628 120.300 0.020 0.000 2.670 192 Y HA 0.836 5.387 4.550 0.001 0.000 0.334 192 Y C -0.193 175.716 175.900 0.017 0.000 1.185 192 Y CA -0.544 57.568 58.100 0.020 0.000 1.053 192 Y CB 0.883 39.357 38.460 0.023 0.000 1.298 192 Y HN 0.793 nan 8.280 nan 0.000 0.459 193 T N -1.715 112.923 114.554 0.140 0.000 2.926 193 T HA 0.626 4.977 4.350 0.002 0.000 0.289 193 T C -1.304 173.490 174.700 0.158 0.000 1.054 193 T CA -0.810 61.320 62.100 0.050 0.000 1.015 193 T CB 1.347 70.236 68.868 0.035 0.000 1.167 193 T HN 0.883 nan 8.240 nan 0.000 0.526 194 c N 2.632 121.288 118.600 0.093 0.000 2.258 194 c HA 0.591 5.162 4.570 0.002 0.000 0.321 194 c C 0.020 174.147 174.090 0.062 0.000 1.168 194 c CA -0.704 55.688 56.329 0.105 0.000 1.531 194 c CB -1.178 41.389 42.510 0.094 0.000 2.095 194 c HN 0.840 nan 8.230 nan 0.000 0.449 195 D N 0.000 120.436 120.400 0.060 0.000 6.856 195 D HA 0.000 4.641 4.640 0.002 0.000 0.175 195 D CA 0.000 54.025 54.000 0.041 0.000 0.868 195 D CB 0.000 40.824 40.800 0.039 0.000 0.688 195 D HN 0.000 nan 8.370 nan 0.000 0.683