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 2pdp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LRCTSHKDYP FHEEF 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 0.000 177.630 177.584 0.077 0.000 1.274 1 A CA 0.000 52.058 52.037 0.034 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 S N 0.769 116.487 115.700 0.031 0.000 2.486 2 S HA 0.248 4.736 4.470 0.030 0.000 0.220 2 S C 0.724 175.356 174.600 0.053 0.000 1.011 2 S CA 0.343 58.572 58.200 0.049 0.000 0.921 2 S CB 0.023 63.156 63.200 -0.111 0.000 0.785 2 S HN 0.720 nan 8.310 nan 0.000 0.517 3 R N -0.095 120.412 120.500 0.012 0.000 2.795 3 R HA 0.641 4.999 4.340 0.030 0.000 0.275 3 R C -1.612 174.668 176.300 -0.035 0.000 0.981 3 R CA -0.691 55.396 56.100 -0.022 0.000 0.917 3 R CB 2.017 32.301 30.300 -0.027 0.000 1.202 3 R HN 0.291 nan 8.270 nan 0.000 0.469 4 I N 2.141 122.671 120.570 -0.067 0.000 2.441 4 I HA 0.245 4.433 4.170 0.030 0.000 0.295 4 I C -0.832 175.249 176.117 -0.061 0.000 0.994 4 I CA -1.243 60.021 61.300 -0.060 0.000 1.144 4 I CB 1.553 39.513 38.000 -0.067 0.000 1.314 4 I HN 0.449 nan 8.210 nan 0.000 0.445 5 L N 8.178 129.380 121.223 -0.035 0.000 2.433 5 L HA 0.317 4.675 4.340 0.030 0.000 0.275 5 L C -0.798 176.065 176.870 -0.012 0.000 1.128 5 L CA 0.488 55.318 54.840 -0.016 0.000 0.875 5 L CB 0.138 42.191 42.059 -0.008 0.000 1.171 5 L HN 0.486 nan 8.230 nan 0.000 0.463 6 L N 4.272 125.499 121.223 0.007 0.000 2.439 6 L HA 0.289 4.647 4.340 0.030 0.000 0.259 6 L C 1.305 178.198 176.870 0.038 0.000 1.129 6 L CA -0.600 54.256 54.840 0.028 0.000 0.803 6 L CB 0.652 42.751 42.059 0.066 0.000 1.161 6 L HN 0.765 nan 8.230 nan 0.000 0.462 7 N N 0.706 119.434 118.700 0.047 0.000 2.571 7 N HA -0.171 4.587 4.740 0.030 0.000 0.189 7 N C 0.676 176.229 175.510 0.072 0.000 1.154 7 N CA 0.676 53.757 53.050 0.052 0.000 0.907 7 N CB -0.452 38.068 38.487 0.055 0.000 0.977 7 N HN 0.677 nan 8.380 nan 0.000 0.449 8 N N -0.957 117.790 118.700 0.078 0.000 2.230 8 N HA 0.146 4.904 4.740 0.030 0.000 0.202 8 N C 1.092 176.637 175.510 0.059 0.000 1.119 8 N CA 0.463 53.562 53.050 0.081 0.000 0.851 8 N CB -0.133 38.399 38.487 0.075 0.000 0.990 8 N HN 0.290 nan 8.380 nan 0.000 0.497 9 G N -0.959 107.871 108.800 0.050 0.000 2.217 9 G HA2 -0.199 3.779 3.960 0.030 0.000 0.246 9 G HA3 -0.199 3.779 3.960 0.030 0.000 0.246 9 G C 0.243 175.170 174.900 0.045 0.000 0.990 9 G CA 0.218 45.341 45.100 0.038 0.000 0.627 9 G HN 0.826 nan 8.290 nan 0.000 0.522 10 A N 0.085 122.946 122.820 0.069 0.000 2.286 10 A HA 0.725 5.064 4.320 0.030 0.000 0.286 10 A C 0.273 177.914 177.584 0.095 0.000 1.097 10 A CA -0.221 51.877 52.037 0.102 0.000 0.821 10 A CB 0.707 19.803 19.000 0.160 0.000 1.076 10 A HN 0.161 nan 8.150 nan 0.000 0.490 11 K N 1.244 121.701 120.400 0.095 0.000 2.206 11 K HA 0.380 4.718 4.320 0.030 0.000 0.264 11 K C -0.978 175.580 176.600 -0.071 0.000 0.967 11 K CA -0.098 56.200 56.287 0.018 0.000 0.844 11 K CB 1.685 34.196 32.500 0.018 0.000 1.099 11 K HN 0.811 nan 8.250 nan 0.000 0.441 12 M N 4.769 124.196 119.600 -0.289 0.000 2.129 12 M HA 0.300 4.798 4.480 0.030 0.000 0.348 12 M C -2.452 173.586 176.300 -0.436 0.000 1.116 12 M CA -1.802 53.029 55.300 -0.782 0.000 1.022 12 M CB 1.567 33.659 32.600 -0.847 0.000 1.599 12 M HN 0.096 nan 8.290 nan 0.000 0.449 13 P HA 0.065 nan 4.420 nan 0.000 0.271 13 P C 0.433 177.768 177.300 0.060 0.000 1.216 13 P CA -0.019 63.060 63.100 -0.035 0.000 0.771 13 P CB 0.246 32.015 31.700 0.115 0.000 0.864 14 I N 0.550 121.173 120.570 0.089 0.000 2.928 14 I HA 0.090 4.278 4.170 0.030 0.000 0.266 14 I C 0.208 176.398 176.117 0.122 0.000 1.234 14 I CA 0.950 62.297 61.300 0.079 0.000 1.483 14 I CB -0.074 37.942 38.000 0.027 0.000 1.097 14 I HN 0.085 nan 8.210 nan 0.000 0.455 15 L N 2.271 123.608 121.223 0.191 0.000 2.325 15 L HA 0.846 5.204 4.340 0.030 0.000 0.281 15 L C -0.055 176.959 176.870 0.239 0.000 1.004 15 L CA -0.261 54.676 54.840 0.162 0.000 0.823 15 L CB 1.139 43.252 42.059 0.090 0.000 1.236 15 L HN 0.158 nan 8.230 nan 0.000 0.415 16 G N 3.689 112.545 108.800 0.093 0.000 2.714 16 G HA2 0.552 4.530 3.960 0.030 0.000 0.292 16 G HA3 0.552 4.530 3.960 0.030 0.000 0.292 16 G C -1.954 173.052 174.900 0.177 0.000 1.308 16 G CA -0.766 44.293 45.100 -0.068 0.000 0.964 16 G HN 0.564 nan 8.290 nan 0.000 0.484 17 L N 1.367 122.670 121.223 0.133 0.000 2.264 17 L HA 0.694 5.052 4.340 0.030 0.000 0.289 17 L C 0.818 177.694 176.870 0.009 0.000 1.044 17 L CA -0.265 54.589 54.840 0.022 0.000 0.807 17 L CB 0.849 42.767 42.059 -0.234 0.000 1.192 17 L HN 0.635 nan 8.230 nan 0.000 0.425 18 G N 2.039 110.864 108.800 0.043 0.000 2.467 18 G HA2 0.413 4.391 3.960 0.030 0.000 0.257 18 G HA3 0.413 4.391 3.960 0.030 0.000 0.257 18 G C 0.413 175.336 174.900 0.039 0.000 1.227 18 G CA 0.318 45.462 45.100 0.073 0.000 0.835 18 G HN 0.805 nan 8.290 nan 0.000 0.556 19 T N -2.438 112.156 114.554 0.067 0.000 3.144 19 T HA 0.061 4.429 4.350 0.030 0.000 0.290 19 T C 0.007 174.660 174.700 -0.077 0.000 0.966 19 T CA -0.544 61.576 62.100 0.033 0.000 0.907 19 T CB -0.142 68.802 68.868 0.126 0.000 1.152 19 T HN 0.468 nan 8.240 nan 0.000 0.532 20 W N 3.809 124.778 121.300 -0.553 0.000 2.368 20 W HA 0.475 5.156 4.660 0.034 0.000 0.316 20 W C 0.454 176.743 176.519 -0.384 0.000 1.375 20 W CA -0.540 56.257 57.345 -0.914 0.000 1.261 20 W CB -0.033 28.728 29.460 -1.165 0.000 1.298 20 W HN 0.421 nan 8.180 nan 0.000 0.539 21 K N 2.395 122.557 120.400 -0.396 0.000 3.509 21 K HA -0.166 4.172 4.320 0.030 0.000 0.302 21 K C 0.115 176.577 176.600 -0.229 0.000 1.355 21 K CA 0.945 56.975 56.287 -0.429 0.000 0.953 21 K CB -1.851 30.202 32.500 -0.745 0.000 1.321 21 K HN 0.369 nan 8.250 nan 0.000 0.461 22 S N 2.504 118.119 115.700 -0.143 0.000 2.405 22 S HA 0.223 4.711 4.470 0.030 0.000 0.291 22 S C -2.229 172.349 174.600 -0.038 0.000 1.137 22 S CA -0.875 57.276 58.200 -0.081 0.000 1.061 22 S CB 0.547 63.715 63.200 -0.054 0.000 1.001 22 S HN 0.003 nan 8.310 nan 0.000 0.507 23 P HA 0.136 nan 4.420 nan 0.000 0.268 23 P C -1.903 175.397 177.300 -0.001 0.000 1.205 23 P CA -1.272 61.818 63.100 -0.017 0.000 0.771 23 P CB 0.125 31.810 31.700 -0.026 0.000 0.858 24 P HA -0.181 nan 4.420 nan 0.000 0.216 24 P C 1.469 178.774 177.300 0.008 0.000 1.150 24 P CA 1.916 65.028 63.100 0.020 0.000 0.843 24 P CB -0.408 31.309 31.700 0.029 0.000 0.787 25 G N -1.224 107.578 108.800 0.003 0.000 2.625 25 G HA2 -0.202 3.776 3.960 0.030 0.000 0.214 25 G HA3 -0.202 3.776 3.960 0.030 0.000 0.214 25 G C 1.419 176.314 174.900 -0.009 0.000 1.132 25 G CA 0.418 45.517 45.100 -0.002 0.000 0.782 25 G HN 0.337 nan 8.290 nan 0.000 0.538 26 Q N -1.462 118.330 119.800 -0.013 0.000 2.143 26 Q HA 0.209 4.567 4.340 0.030 0.000 0.242 26 Q C 1.953 177.938 176.000 -0.025 0.000 0.790 26 Q CA -0.149 55.642 55.803 -0.021 0.000 0.954 26 Q CB 0.868 29.588 28.738 -0.029 0.000 1.155 26 Q HN 0.252 nan 8.270 nan 0.000 0.474 27 V N 0.401 120.304 119.914 -0.018 0.000 2.591 27 V HA -0.155 3.983 4.120 0.030 0.000 0.249 27 V C 1.815 177.896 176.094 -0.021 0.000 1.053 27 V CA 2.145 64.433 62.300 -0.021 0.000 1.068 27 V CB -0.005 31.816 31.823 -0.003 0.000 0.689 27 V HN 0.367 nan 8.190 nan 0.000 0.462 28 T N -0.102 114.444 114.554 -0.013 0.000 2.665 28 T HA -0.251 4.117 4.350 0.030 0.000 0.268 28 T C 1.808 176.493 174.700 -0.025 0.000 1.035 28 T CA 2.011 64.102 62.100 -0.015 0.000 1.151 28 T CB -0.293 68.570 68.868 -0.008 0.000 0.862 28 T HN 0.601 nan 8.240 nan 0.000 0.438 29 E N 0.767 120.952 120.200 -0.026 0.000 2.058 29 E HA -0.197 4.172 4.350 0.030 0.000 0.194 29 E C 2.519 179.091 176.600 -0.047 0.000 0.997 29 E CA 1.269 57.651 56.400 -0.031 0.000 0.801 29 E CB -0.238 29.446 29.700 -0.027 0.000 0.746 29 E HN 0.471 nan 8.360 nan 0.000 0.450 30 A N 0.564 123.351 122.820 -0.056 0.000 1.892 30 A HA -0.188 4.150 4.320 0.030 0.000 0.218 30 A C 2.443 179.957 177.584 -0.118 0.000 1.188 30 A CA 1.903 53.888 52.037 -0.086 0.000 0.631 30 A CB -0.761 18.189 19.000 -0.083 0.000 0.822 30 A HN 0.227 nan 8.150 nan 0.000 0.447 31 V N -0.278 119.581 119.914 -0.091 0.000 2.548 31 V HA -0.215 3.924 4.120 0.030 0.000 0.249 31 V C 2.382 178.428 176.094 -0.080 0.000 1.055 31 V CA 2.205 64.448 62.300 -0.096 0.000 1.065 31 V CB -0.666 31.126 31.823 -0.052 0.000 0.681 31 V HN 0.537 nan 8.190 nan 0.000 0.462 32 K N -0.043 120.323 120.400 -0.057 0.000 2.026 32 K HA -0.124 4.214 4.320 0.030 0.000 0.208 32 K C 2.095 178.665 176.600 -0.050 0.000 1.048 32 K CA 1.424 57.685 56.287 -0.043 0.000 0.929 32 K CB -0.451 32.031 32.500 -0.030 0.000 0.713 32 K HN 0.283 nan 8.250 nan 0.000 0.439 33 V N 1.346 121.225 119.914 -0.059 0.000 2.343 33 V HA -0.263 3.875 4.120 0.030 0.000 0.247 33 V C 2.311 178.361 176.094 -0.074 0.000 1.051 33 V CA 2.018 64.286 62.300 -0.052 0.000 1.036 33 V CB -0.680 31.115 31.823 -0.047 0.000 0.654 33 V HN 0.387 nan 8.190 nan 0.000 0.451 34 A N 0.026 122.750 122.820 -0.159 0.000 1.883 34 A HA -0.214 4.124 4.320 0.030 0.000 0.217 34 A C 2.173 179.707 177.584 -0.083 0.000 1.186 34 A CA 2.124 54.004 52.037 -0.263 0.000 0.624 34 A CB -0.585 18.036 19.000 -0.632 0.000 0.822 34 A HN 0.513 nan 8.150 nan 0.000 0.444 35 I N -0.143 120.385 120.570 -0.070 0.000 2.286 35 I HA -0.234 3.954 4.170 0.030 0.000 0.248 35 I C 1.754 177.851 176.117 -0.033 0.000 1.115 35 I CA 1.407 62.691 61.300 -0.027 0.000 1.392 35 I CB -0.483 37.509 38.000 -0.015 0.000 1.065 35 I HN 0.257 nan 8.210 nan 0.000 0.418 36 D N 0.492 120.873 120.400 -0.032 0.000 2.144 36 D HA -0.133 4.525 4.640 0.030 0.000 0.199 36 D C 2.085 178.368 176.300 -0.027 0.000 0.984 36 D CA 1.572 55.559 54.000 -0.022 0.000 0.834 36 D CB -0.149 40.643 40.800 -0.013 0.000 0.955 36 D HN 0.375 nan 8.370 nan 0.000 0.465 37 V N -3.540 116.349 119.914 -0.041 0.000 3.649 37 V HA 0.529 4.667 4.120 0.030 0.000 0.275 37 V C 1.332 177.285 176.094 -0.234 0.000 1.281 37 V CA 0.833 63.101 62.300 -0.054 0.000 1.143 37 V CB 0.292 32.127 31.823 0.021 0.000 0.892 37 V HN 0.233 nan 8.190 nan 0.000 0.441 38 G N -1.334 107.280 108.800 -0.310 0.000 2.260 38 G HA2 -0.185 3.793 3.960 0.030 0.000 0.179 38 G HA3 -0.185 3.793 3.960 0.030 0.000 0.179 38 G C -0.264 174.282 174.900 -0.589 0.000 1.002 38 G CA -0.142 44.710 45.100 -0.413 0.000 0.677 38 G HN 0.483 nan 8.290 nan 0.000 0.486 39 Y N 0.936 120.773 120.300 -0.772 0.000 2.480 39 Y HA 0.555 5.123 4.550 0.030 0.000 0.338 39 Y C 1.768 177.632 175.900 -0.060 0.000 1.220 39 Y CA -0.023 57.872 58.100 -0.341 0.000 1.430 39 Y CB 0.614 38.958 38.460 -0.194 0.000 1.311 39 Y HN -0.006 nan 8.280 nan 0.000 0.575 40 R N 0.261 120.913 120.500 0.252 0.000 2.521 40 R HA 0.050 4.408 4.340 0.030 0.000 0.289 40 R C -0.498 175.998 176.300 0.328 0.000 0.936 40 R CA -0.029 56.210 56.100 0.232 0.000 1.089 40 R CB 0.136 30.551 30.300 0.192 0.000 1.348 40 R HN 0.774 nan 8.270 nan 0.000 0.536 41 H N 1.019 120.246 119.070 0.262 0.000 2.481 41 H HA 0.398 4.972 4.556 0.030 0.000 0.333 41 H C -0.868 174.613 175.328 0.256 0.000 1.066 41 H CA -0.641 55.579 56.048 0.286 0.000 1.209 41 H CB 0.994 30.898 29.762 0.237 0.000 1.445 41 H HN -0.206 nan 8.280 nan 0.000 0.488 42 I N 4.518 125.335 120.570 0.411 0.000 2.436 42 I HA 0.099 4.287 4.170 0.030 0.000 0.289 42 I C -0.360 175.929 176.117 0.287 0.000 1.010 42 I CA -0.707 60.722 61.300 0.215 0.000 1.098 42 I CB 1.364 39.445 38.000 0.134 0.000 1.266 42 I HN 0.733 nan 8.210 nan 0.000 0.434 43 D N 5.157 125.666 120.400 0.181 0.000 2.317 43 D HA 0.501 5.160 4.640 0.030 0.000 0.234 43 D C -0.785 175.659 176.300 0.241 0.000 1.112 43 D CA 0.124 54.260 54.000 0.227 0.000 0.840 43 D CB 0.873 41.788 40.800 0.191 0.000 1.078 43 D HN 0.510 nan 8.370 nan 0.000 0.486 44 C N 2.869 122.289 119.300 0.200 0.000 2.822 44 C HA 1.036 5.515 4.460 0.030 0.000 0.341 44 C C -0.254 174.704 174.990 -0.053 0.000 1.301 44 C CA -0.558 58.567 59.018 0.178 0.000 1.706 44 C CB 1.005 28.814 27.740 0.115 0.000 2.178 44 C HN 0.792 nan 8.230 nan 0.000 0.481 45 A N -0.789 121.874 122.820 -0.261 0.000 2.577 45 A HA 0.571 4.909 4.320 0.030 0.000 0.297 45 A C -0.030 177.396 177.584 -0.264 0.000 1.060 45 A CA -0.268 51.466 52.037 -0.506 0.000 0.697 45 A CB 0.218 18.437 19.000 -1.302 0.000 1.281 45 A HN 1.066 nan 8.150 nan 0.000 0.402 46 H N 1.511 120.480 119.070 -0.169 0.000 2.387 46 H HA -0.128 4.447 4.556 0.031 0.000 0.299 46 H C 1.599 176.771 175.328 -0.260 0.000 1.099 46 H CA 3.134 59.114 56.048 -0.113 0.000 1.315 46 H CB 0.305 30.049 29.762 -0.030 0.000 1.380 46 H HN 0.470 nan 8.280 nan 0.000 0.513 47 V N 0.133 119.694 119.914 -0.588 0.000 2.759 47 V HA -0.211 3.927 4.120 0.030 0.000 0.256 47 V C 1.294 177.177 176.094 -0.352 0.000 1.080 47 V CA 1.374 63.070 62.300 -1.006 0.000 1.101 47 V CB -0.783 30.132 31.823 -1.512 0.000 0.698 47 V HN 0.518 nan 8.190 nan 0.000 0.477 48 Y N -0.099 120.100 120.300 -0.169 0.000 2.571 48 Y HA 0.090 4.659 4.550 0.032 0.000 0.294 48 Y C 1.693 177.610 175.900 0.029 0.000 1.141 48 Y CA -0.290 57.829 58.100 0.032 0.000 1.308 48 Y CB -0.729 37.804 38.460 0.123 0.000 1.002 48 Y HN 0.340 nan 8.280 nan 0.000 0.551 49 Q N 0.742 120.594 119.800 0.086 0.000 2.434 49 Q HA -0.285 4.073 4.340 0.030 0.000 0.299 49 Q C 0.063 176.121 176.000 0.096 0.000 1.286 49 Q CA 1.262 57.101 55.803 0.061 0.000 0.872 49 Q CB -2.392 26.412 28.738 0.110 0.000 1.193 49 Q HN 0.948 nan 8.270 nan 0.000 0.466 50 N N -2.954 115.815 118.700 0.115 0.000 2.167 50 N HA 0.112 4.870 4.740 0.030 0.000 0.234 50 N C 0.611 176.176 175.510 0.090 0.000 1.312 50 N CA -0.389 52.721 53.050 0.099 0.000 0.861 50 N CB 0.414 38.963 38.487 0.103 0.000 1.217 50 N HN 0.067 nan 8.380 nan 0.000 0.504 51 E N 1.232 121.487 120.200 0.092 0.000 2.153 51 E HA -0.112 4.256 4.350 0.030 0.000 0.194 51 E C 1.103 177.736 176.600 0.055 0.000 0.988 51 E CA 0.794 57.241 56.400 0.079 0.000 0.811 51 E CB -0.018 29.734 29.700 0.086 0.000 0.746 51 E HN 0.379 nan 8.360 nan 0.000 0.466 52 N N 0.957 119.689 118.700 0.054 0.000 2.104 52 N HA -0.173 4.585 4.740 0.030 0.000 0.190 52 N C 1.615 177.142 175.510 0.028 0.000 1.024 52 N CA 1.212 54.285 53.050 0.038 0.000 0.853 52 N CB -0.023 38.488 38.487 0.041 0.000 1.008 52 N HN 0.167 nan 8.380 nan 0.000 0.424 53 E N 0.081 120.301 120.200 0.033 0.000 2.152 53 E HA -0.010 4.358 4.350 0.030 0.000 0.192 53 E C 2.103 178.714 176.600 0.017 0.000 0.983 53 E CA 0.147 56.561 56.400 0.022 0.000 0.818 53 E CB -0.088 29.626 29.700 0.024 0.000 0.758 53 E HN 0.063 nan 8.360 nan 0.000 0.467 54 V N 0.468 120.398 119.914 0.027 0.000 2.295 54 V HA -0.213 3.925 4.120 0.030 0.000 0.246 54 V C 2.274 178.373 176.094 0.008 0.000 1.049 54 V CA 2.053 64.366 62.300 0.022 0.000 1.024 54 V CB -1.114 30.733 31.823 0.041 0.000 0.648 54 V HN 0.439 nan 8.190 nan 0.000 0.447 55 G N -0.332 108.472 108.800 0.008 0.000 2.442 55 G HA2 -0.220 3.758 3.960 0.030 0.000 0.219 55 G HA3 -0.220 3.758 3.960 0.030 0.000 0.219 55 G C 1.681 176.576 174.900 -0.008 0.000 1.141 55 G CA 1.247 46.343 45.100 -0.006 0.000 0.763 55 G HN 0.378 nan 8.290 nan 0.000 0.554 56 V N 1.391 121.304 119.914 -0.001 0.000 2.343 56 V HA -0.138 4.000 4.120 0.030 0.000 0.247 56 V C 3.315 179.405 176.094 -0.007 0.000 1.051 56 V CA 2.092 64.391 62.300 -0.003 0.000 1.036 56 V CB -0.769 31.055 31.823 0.001 0.000 0.654 56 V HN 0.487 nan 8.190 nan 0.000 0.451 57 A N -0.275 122.540 122.820 -0.007 0.000 1.898 57 A HA -0.150 4.188 4.320 0.030 0.000 0.216 57 A C 2.157 179.733 177.584 -0.013 0.000 1.181 57 A CA 1.810 53.840 52.037 -0.012 0.000 0.620 57 A CB -0.509 18.481 19.000 -0.017 0.000 0.819 57 A HN 0.515 nan 8.150 nan 0.000 0.442 58 I N -0.887 119.675 120.570 -0.013 0.000 2.315 58 I HA -0.271 3.917 4.170 0.030 0.000 0.248 58 I C 2.776 178.883 176.117 -0.017 0.000 1.117 58 I CA 1.603 62.894 61.300 -0.016 0.000 1.404 58 I CB -0.309 37.677 38.000 -0.022 0.000 1.071 58 I HN 0.480 nan 8.210 nan 0.000 0.419 59 Q N 0.650 120.440 119.800 -0.017 0.000 2.119 59 Q HA -0.238 4.120 4.340 0.030 0.000 0.201 59 Q C 2.235 178.229 176.000 -0.010 0.000 0.972 59 Q CA 1.297 57.090 55.803 -0.015 0.000 0.847 59 Q CB 0.051 28.780 28.738 -0.015 0.000 0.903 59 Q HN 0.367 nan 8.270 nan 0.000 0.433 60 E N 0.533 120.727 120.200 -0.009 0.000 2.038 60 E HA -0.208 4.161 4.350 0.030 0.000 0.195 60 E C 1.745 178.341 176.600 -0.007 0.000 1.000 60 E CA 1.137 57.533 56.400 -0.007 0.000 0.803 60 E CB 0.165 29.861 29.700 -0.008 0.000 0.750 60 E HN 0.164 nan 8.360 nan 0.000 0.448 61 K N 0.390 120.786 120.400 -0.008 0.000 2.217 61 K HA -0.026 4.312 4.320 0.030 0.000 0.202 61 K C 2.355 178.954 176.600 -0.003 0.000 1.051 61 K CA 0.262 56.546 56.287 -0.005 0.000 0.952 61 K CB -0.238 32.258 32.500 -0.007 0.000 0.736 61 K HN 0.235 nan 8.250 nan 0.000 0.453 62 L N -0.001 121.220 121.223 -0.004 0.000 2.056 62 L HA -0.144 4.214 4.340 0.030 0.000 0.207 62 L C 2.589 179.459 176.870 -0.001 0.000 1.078 62 L CA 1.108 55.947 54.840 -0.002 0.000 0.749 62 L CB -0.253 41.802 42.059 -0.006 0.000 0.901 62 L HN 0.042 nan 8.230 nan 0.000 0.433 63 R N 0.250 120.749 120.500 -0.003 0.000 2.092 63 R HA -0.126 4.232 4.340 0.030 0.000 0.231 63 R C 2.035 178.334 176.300 -0.001 0.000 1.119 63 R CA 1.100 57.199 56.100 -0.002 0.000 0.970 63 R CB -0.074 30.225 30.300 -0.003 0.000 0.864 63 R HN 0.330 nan 8.270 nan 0.000 0.440 64 E N 0.468 120.668 120.200 -0.001 0.000 2.472 64 E HA -0.139 4.229 4.350 0.030 0.000 0.200 64 E C -0.261 176.340 176.600 0.002 0.000 1.046 64 E CA 0.404 56.804 56.400 -0.000 0.000 0.871 64 E CB 0.164 29.864 29.700 -0.001 0.000 0.806 64 E HN 0.333 nan 8.360 nan 0.000 0.533 65 Q N -1.256 118.546 119.800 0.003 0.000 2.487 65 Q HA -0.196 4.162 4.340 0.030 0.000 0.279 65 Q C 0.885 176.889 176.000 0.005 0.000 1.228 65 Q CA 0.306 56.112 55.803 0.005 0.000 0.873 65 Q CB -2.103 26.638 28.738 0.005 0.000 1.260 65 Q HN 0.196 nan 8.270 nan 0.000 0.471 66 V N -1.016 118.900 119.914 0.005 0.000 2.535 66 V HA -0.021 4.117 4.120 0.030 0.000 0.246 66 V C 1.079 177.178 176.094 0.009 0.000 1.045 66 V CA 1.579 63.882 62.300 0.005 0.000 1.058 66 V CB 0.594 32.418 31.823 0.001 0.000 0.689 66 V HN 0.435 nan 8.190 nan 0.000 0.461 67 V N -3.044 116.877 119.914 0.011 0.000 3.159 67 V HA 0.606 4.745 4.120 0.030 0.000 0.308 67 V C -0.931 175.173 176.094 0.018 0.000 1.190 67 V CA -1.295 61.015 62.300 0.017 0.000 1.037 67 V CB 2.289 34.125 31.823 0.022 0.000 1.060 67 V HN 0.082 nan 8.190 nan 0.000 0.437 68 K N 0.344 120.759 120.400 0.025 0.000 2.123 68 K HA 0.513 4.851 4.320 0.030 0.000 0.259 68 K C 0.811 177.431 176.600 0.034 0.000 0.960 68 K CA -0.914 55.390 56.287 0.028 0.000 0.872 68 K CB 1.867 34.386 32.500 0.033 0.000 1.079 68 K HN 0.798 nan 8.250 nan 0.000 0.440 69 R N 2.005 122.524 120.500 0.031 0.000 2.103 69 R HA -0.207 4.151 4.340 0.030 0.000 0.242 69 R C 0.795 177.138 176.300 0.073 0.000 1.142 69 R CA 2.118 58.235 56.100 0.029 0.000 0.960 69 R CB -0.148 30.173 30.300 0.034 0.000 0.858 69 R HN 0.654 nan 8.270 nan 0.000 0.439 70 E N 0.146 120.406 120.200 0.099 0.000 2.265 70 E HA -0.145 4.223 4.350 0.030 0.000 0.196 70 E C 1.453 178.118 176.600 0.107 0.000 0.996 70 E CA 1.492 57.963 56.400 0.118 0.000 0.832 70 E CB -0.041 29.708 29.700 0.082 0.000 0.756 70 E HN 0.584 nan 8.360 nan 0.000 0.491 71 E N -0.066 120.187 120.200 0.087 0.000 2.442 71 E HA 0.077 4.445 4.350 0.030 0.000 0.195 71 E C 0.003 176.676 176.600 0.121 0.000 1.030 71 E CA -0.019 56.437 56.400 0.093 0.000 0.869 71 E CB 0.267 30.008 29.700 0.068 0.000 0.857 71 E HN 0.207 nan 8.360 nan 0.000 0.505 72 L N 0.657 121.944 121.223 0.107 0.000 2.343 72 L HA 0.353 4.712 4.340 0.030 0.000 0.275 72 L C -0.574 176.389 176.870 0.154 0.000 1.056 72 L CA -0.727 54.184 54.840 0.119 0.000 0.804 72 L CB 0.878 42.967 42.059 0.050 0.000 1.203 72 L HN -0.040 nan 8.230 nan 0.000 0.440 73 F N 4.104 124.092 119.950 0.063 0.000 2.532 73 F HA 0.466 5.011 4.527 0.030 0.000 0.365 73 F C -0.580 175.254 175.800 0.056 0.000 1.112 73 F CA -0.653 57.365 58.000 0.031 0.000 1.082 73 F CB 0.630 39.614 39.000 -0.025 0.000 1.319 73 F HN 0.098 nan 8.300 nan 0.000 0.457 74 I N 6.487 126.987 120.570 -0.117 0.000 2.336 74 I HA 0.388 4.576 4.170 0.030 0.000 0.292 74 I C -0.361 175.730 176.117 -0.044 0.000 0.991 74 I CA -0.947 60.346 61.300 -0.012 0.000 1.227 74 I CB 1.168 39.110 38.000 -0.096 0.000 1.366 74 I HN 0.097 nan 8.210 nan 0.000 0.466 75 V N 5.280 125.275 119.914 0.135 0.000 2.513 75 V HA 0.654 4.792 4.120 0.030 0.000 0.299 75 V C 0.184 176.350 176.094 0.120 0.000 1.035 75 V CA -0.325 62.062 62.300 0.145 0.000 0.889 75 V CB 1.927 33.921 31.823 0.285 0.000 0.988 75 V HN 0.902 nan 8.190 nan 0.000 0.440 76 S N 3.356 119.136 115.700 0.133 0.000 2.732 76 S HA 0.784 5.272 4.470 0.030 0.000 0.293 76 S C -1.500 173.131 174.600 0.052 0.000 1.159 76 S CA -0.835 57.438 58.200 0.122 0.000 0.847 76 S CB 1.980 65.293 63.200 0.187 0.000 1.169 76 S HN 0.734 nan 8.310 nan 0.000 0.501 77 K N 1.218 121.568 120.400 -0.083 0.000 2.501 77 K HA 0.458 4.796 4.320 0.030 0.000 0.252 77 K C -1.617 174.858 176.600 -0.208 0.000 0.934 77 K CA -0.806 55.273 56.287 -0.346 0.000 0.797 77 K CB 1.911 34.124 32.500 -0.477 0.000 1.270 77 K HN 0.420 nan 8.250 nan 0.000 0.431 78 L N 3.694 124.634 121.223 -0.472 0.000 2.433 78 L HA 0.163 4.521 4.340 0.030 0.000 0.275 78 L C -0.198 176.815 176.870 0.238 0.000 1.128 78 L CA 0.069 54.849 54.840 -0.101 0.000 0.875 78 L CB 0.125 42.033 42.059 -0.251 0.000 1.171 78 L HN 0.661 nan 8.230 nan 0.000 0.463 79 W N 5.812 127.240 121.300 0.214 0.000 2.129 79 W HA 0.082 4.767 4.660 0.042 0.000 0.349 79 W C 0.799 177.399 176.519 0.135 0.000 1.279 79 W CA -0.888 56.561 57.345 0.174 0.000 1.306 79 W CB 1.205 30.752 29.460 0.146 0.000 1.140 79 W HN 0.643 nan 8.180 nan 0.000 0.613 80 C N 1.284 119.620 119.300 -1.607 0.000 2.419 80 C HA -0.198 4.280 4.460 0.030 0.000 0.281 80 C C 2.522 176.911 174.990 -1.001 0.000 1.336 80 C CA 1.891 59.921 59.018 -1.647 0.000 1.770 80 C CB -1.752 24.297 27.740 -2.818 0.000 1.929 80 C HN 0.735 nan 8.230 nan 0.000 0.509 81 T N -3.364 110.808 114.554 -0.637 0.000 3.194 81 T HA 0.029 4.397 4.350 0.030 0.000 0.251 81 T C 0.472 174.935 174.700 -0.396 0.000 1.132 81 T CA 0.639 62.517 62.100 -0.369 0.000 1.028 81 T CB -0.523 68.209 68.868 -0.226 0.000 0.976 81 T HN 0.610 nan 8.240 nan 0.000 0.535 82 Y N -0.335 119.999 120.300 0.057 0.000 2.716 82 Y HA 0.429 4.995 4.550 0.027 0.000 0.260 82 Y C 1.671 177.665 175.900 0.156 0.000 1.141 82 Y CA -1.389 56.780 58.100 0.116 0.000 1.168 82 Y CB -0.392 38.145 38.460 0.129 0.000 1.189 82 Y HN 0.419 nan 8.280 nan 0.000 0.549 83 H N -0.406 118.688 119.070 0.039 0.000 2.502 83 H HA 0.015 4.581 4.556 0.017 0.000 0.283 83 H C 0.210 175.568 175.328 0.051 0.000 1.015 83 H CA 0.045 56.111 56.048 0.028 0.000 1.298 83 H CB 0.529 30.274 29.762 -0.028 0.000 1.411 83 H HN 0.285 nan 8.280 nan 0.000 0.556 84 E N 1.263 121.564 120.200 0.169 0.000 2.452 84 E HA -0.068 4.300 4.350 0.030 0.000 0.261 84 E C 0.916 177.573 176.600 0.096 0.000 0.987 84 E CA 0.117 56.585 56.400 0.112 0.000 0.926 84 E CB 0.707 30.462 29.700 0.091 0.000 0.934 84 E HN 0.275 nan 8.360 nan 0.000 0.452 85 K N 1.552 121.994 120.400 0.070 0.000 2.152 85 K HA -0.109 4.230 4.320 0.030 0.000 0.206 85 K C 1.823 178.451 176.600 0.046 0.000 1.048 85 K CA 1.278 57.594 56.287 0.049 0.000 0.933 85 K CB -0.042 32.480 32.500 0.037 0.000 0.721 85 K HN 0.607 nan 8.250 nan 0.000 0.447 86 G N 0.329 109.160 108.800 0.052 0.000 2.559 86 G HA2 -0.116 3.862 3.960 0.030 0.000 0.216 86 G HA3 -0.116 3.862 3.960 0.030 0.000 0.216 86 G C 1.174 176.112 174.900 0.063 0.000 1.126 86 G CA 0.363 45.492 45.100 0.048 0.000 0.778 86 G HN 0.156 nan 8.290 nan 0.000 0.543 87 L N -0.158 121.120 121.223 0.093 0.000 2.638 87 L HA 0.157 4.515 4.340 0.030 0.000 0.232 87 L C 2.444 179.380 176.870 0.111 0.000 1.099 87 L CA -0.111 54.811 54.840 0.137 0.000 0.883 87 L CB 0.397 42.594 42.059 0.230 0.000 1.136 87 L HN 0.017 nan 8.230 nan 0.000 0.492 88 V N 0.605 120.568 119.914 0.081 0.000 2.358 88 V HA -0.279 3.859 4.120 0.030 0.000 0.246 88 V C 2.531 178.629 176.094 0.007 0.000 1.047 88 V CA 1.906 64.242 62.300 0.061 0.000 1.035 88 V CB -0.348 31.501 31.823 0.044 0.000 0.658 88 V HN 0.407 nan 8.190 nan 0.000 0.452 89 K N 0.406 120.795 120.400 -0.019 0.000 2.026 89 K HA -0.134 4.204 4.320 0.030 0.000 0.208 89 K C 2.169 178.716 176.600 -0.088 0.000 1.048 89 K CA 1.684 57.934 56.287 -0.061 0.000 0.929 89 K CB -0.713 31.757 32.500 -0.050 0.000 0.713 89 K HN 0.451 nan 8.250 nan 0.000 0.439 90 G N 0.264 109.025 108.800 -0.065 0.000 2.440 90 G HA2 -0.294 3.684 3.960 0.030 0.000 0.218 90 G HA3 -0.294 3.684 3.960 0.030 0.000 0.218 90 G C 1.576 176.369 174.900 -0.177 0.000 1.154 90 G CA 0.999 46.047 45.100 -0.086 0.000 0.767 90 G HN 0.456 nan 8.290 nan 0.000 0.552 91 A N -0.261 122.416 122.820 -0.239 0.000 1.902 91 A HA -0.099 4.239 4.320 0.030 0.000 0.217 91 A C 2.591 180.010 177.584 -0.276 0.000 1.181 91 A CA 1.841 53.611 52.037 -0.445 0.000 0.623 91 A CB -1.154 17.522 19.000 -0.539 0.000 0.818 91 A HN 0.540 nan 8.150 nan 0.000 0.443 92 C N -0.592 118.586 119.300 -0.204 0.000 2.440 92 C HA -0.083 4.395 4.460 0.030 0.000 0.278 92 C C 2.725 177.525 174.990 -0.316 0.000 1.295 92 C CA 1.500 60.278 59.018 -0.400 0.000 1.738 92 C CB -1.357 26.051 27.740 -0.553 0.000 1.987 92 C HN 0.673 nan 8.230 nan 0.000 0.492 93 Q N 0.161 119.829 119.800 -0.221 0.000 2.230 93 Q HA -0.167 4.191 4.340 0.030 0.000 0.202 93 Q C 2.144 178.060 176.000 -0.139 0.000 0.963 93 Q CA 1.390 57.095 55.803 -0.164 0.000 0.866 93 Q CB -0.133 28.534 28.738 -0.118 0.000 0.931 93 Q HN 0.574 nan 8.270 nan 0.000 0.452 94 K N 0.592 120.899 120.400 -0.156 0.000 2.057 94 K HA -0.093 4.245 4.320 0.030 0.000 0.207 94 K C 1.919 178.472 176.600 -0.078 0.000 1.049 94 K CA 1.765 57.982 56.287 -0.117 0.000 0.931 94 K CB -0.526 31.866 32.500 -0.179 0.000 0.714 94 K HN -0.028 nan 8.250 nan 0.000 0.440 95 T N 1.219 115.706 114.554 -0.111 0.000 2.746 95 T HA -0.072 4.296 4.350 0.030 0.000 0.267 95 T C 1.664 176.322 174.700 -0.070 0.000 1.039 95 T CA 1.505 63.577 62.100 -0.047 0.000 1.142 95 T CB -0.200 68.643 68.868 -0.041 0.000 0.866 95 T HN 0.132 nan 8.240 nan 0.000 0.444 96 L N 0.538 121.687 121.223 -0.123 0.000 2.046 96 L HA -0.107 4.251 4.340 0.030 0.000 0.208 96 L C 2.851 179.674 176.870 -0.079 0.000 1.077 96 L CA 1.061 55.829 54.840 -0.121 0.000 0.747 96 L CB -0.448 41.525 42.059 -0.145 0.000 0.896 96 L HN 0.224 nan 8.230 nan 0.000 0.432 97 S N -0.540 115.122 115.700 -0.063 0.000 2.368 97 S HA -0.172 4.317 4.470 0.030 0.000 0.224 97 S C 1.517 176.106 174.600 -0.019 0.000 1.029 97 S CA 1.271 59.449 58.200 -0.037 0.000 0.988 97 S CB -0.255 62.926 63.200 -0.030 0.000 0.838 97 S HN 0.424 nan 8.310 nan 0.000 0.462 98 D N 1.627 122.025 120.400 -0.004 0.000 2.097 98 D HA -0.017 4.641 4.640 0.030 0.000 0.195 98 D C 1.664 177.967 176.300 0.005 0.000 0.989 98 D CA 0.853 54.864 54.000 0.019 0.000 0.827 98 D CB -0.348 40.486 40.800 0.056 0.000 0.966 98 D HN 0.298 nan 8.370 nan 0.000 0.456 99 L N -0.119 121.096 121.223 -0.013 0.000 2.551 99 L HA 0.010 4.368 4.340 0.030 0.000 0.228 99 L C 0.311 177.156 176.870 -0.043 0.000 1.153 99 L CA 0.225 55.050 54.840 -0.026 0.000 0.851 99 L CB -0.332 41.699 42.059 -0.046 0.000 0.959 99 L HN -0.003 nan 8.230 nan 0.000 0.451 100 K N 0.440 120.816 120.400 -0.041 0.000 3.077 100 K HA -0.173 4.165 4.320 0.030 0.000 0.264 100 K C -0.650 175.910 176.600 -0.066 0.000 1.008 100 K CA 0.505 56.765 56.287 -0.044 0.000 0.740 100 K CB -1.651 30.831 32.500 -0.029 0.000 1.273 100 K HN 0.273 nan 8.250 nan 0.000 0.477 101 L N -0.136 121.031 121.223 -0.094 0.000 2.319 101 L HA 0.343 4.701 4.340 0.030 0.000 0.267 101 L C 0.977 177.781 176.870 -0.110 0.000 1.011 101 L CA -0.840 53.916 54.840 -0.140 0.000 0.818 101 L CB 1.486 43.409 42.059 -0.228 0.000 1.316 101 L HN 0.130 nan 8.230 nan 0.000 0.432 102 D N -1.135 119.214 120.400 -0.085 0.000 2.379 102 D HA 0.073 4.732 4.640 0.030 0.000 0.208 102 D C -0.378 175.966 176.300 0.073 0.000 1.065 102 D CA 0.294 54.294 54.000 -0.001 0.000 0.848 102 D CB 0.122 40.953 40.800 0.052 0.000 0.949 102 D HN 0.409 nan 8.370 nan 0.000 0.509 103 Y N -1.738 118.494 120.300 -0.113 0.000 2.638 103 Y HA 0.597 5.165 4.550 0.029 0.000 0.335 103 Y C -1.763 174.040 175.900 -0.161 0.000 1.155 103 Y CA -1.659 56.354 58.100 -0.145 0.000 1.046 103 Y CB 1.005 39.383 38.460 -0.136 0.000 1.303 103 Y HN -0.258 nan 8.280 nan 0.000 0.460 104 L N 2.576 123.734 121.223 -0.108 0.000 2.325 104 L HA 0.384 4.742 4.340 0.030 0.000 0.278 104 L C 0.255 177.069 176.870 -0.094 0.000 1.023 104 L CA -0.744 53.983 54.840 -0.188 0.000 0.811 104 L CB 1.612 43.573 42.059 -0.164 0.000 1.249 104 L HN 0.828 nan 8.230 nan 0.000 0.431 105 D N 1.469 121.687 120.400 -0.302 0.000 2.224 105 D HA 0.005 4.663 4.640 0.030 0.000 0.205 105 D C -0.027 176.035 176.300 -0.396 0.000 0.965 105 D CA 1.415 55.106 54.000 -0.515 0.000 0.852 105 D CB 0.644 40.584 40.800 -1.432 0.000 0.947 105 D HN 0.091 nan 8.370 nan 0.000 0.494 106 L N -0.143 120.945 121.223 -0.225 0.000 2.588 106 L HA 0.305 4.664 4.340 0.030 0.000 0.263 106 L C -2.126 174.802 176.870 0.098 0.000 0.935 106 L CA -0.855 53.982 54.840 -0.005 0.000 0.891 106 L CB 2.074 44.222 42.059 0.148 0.000 1.318 106 L HN -0.236 nan 8.230 nan 0.000 0.409 107 Y N 5.155 125.411 120.300 -0.072 0.000 2.361 107 Y HA 0.753 5.320 4.550 0.029 0.000 0.337 107 Y C -1.502 174.360 175.900 -0.063 0.000 0.965 107 Y CA -1.062 56.989 58.100 -0.082 0.000 1.091 107 Y CB 1.568 39.958 38.460 -0.116 0.000 1.182 107 Y HN 0.572 nan 8.280 nan 0.000 0.450 108 L N 6.559 127.586 121.223 -0.326 0.000 2.334 108 L HA 0.543 4.901 4.340 0.030 0.000 0.276 108 L C -0.382 176.258 176.870 -0.383 0.000 1.014 108 L CA -1.109 53.565 54.840 -0.276 0.000 0.815 108 L CB 2.069 44.009 42.059 -0.199 0.000 1.268 108 L HN 0.518 nan 8.230 nan 0.000 0.428 109 I N 1.684 122.120 120.570 -0.223 0.000 2.505 109 I HA -0.062 4.126 4.170 0.030 0.000 0.287 109 I C 1.284 177.394 176.117 -0.011 0.000 1.104 109 I CA 0.198 61.419 61.300 -0.131 0.000 1.387 109 I CB 0.469 38.447 38.000 -0.037 0.000 1.404 109 I HN 0.720 nan 8.210 nan 0.000 0.528 110 H N 5.832 124.870 119.070 -0.053 0.000 2.357 110 H HA -0.036 4.537 4.556 0.029 0.000 0.301 110 H C -0.341 174.850 175.328 -0.228 0.000 1.082 110 H CA 1.069 57.081 56.048 -0.061 0.000 1.342 110 H CB 0.442 30.300 29.762 0.160 0.000 1.389 110 H HN 0.546 nan 8.280 nan 0.000 0.511 111 W N -1.102 120.279 121.300 0.135 0.000 3.127 111 W HA 0.261 4.935 4.660 0.024 0.000 0.330 111 W C -1.834 174.688 176.519 0.005 0.000 1.187 111 W CA -2.076 55.263 57.345 -0.009 0.000 1.198 111 W CB 1.430 30.699 29.460 -0.319 0.000 1.408 111 W HN -0.139 nan 8.180 nan 0.000 0.529 112 P HA -0.055 nan 4.420 nan 0.000 0.229 112 P C 0.588 177.811 177.300 -0.129 0.000 1.160 112 P CA 0.968 63.902 63.100 -0.277 0.000 0.777 112 P CB 0.029 31.145 31.700 -0.973 0.000 0.814 113 T N -1.310 113.053 114.554 -0.318 0.000 2.752 113 T HA 0.498 4.866 4.350 0.030 0.000 0.295 113 T C 0.726 174.869 174.700 -0.929 0.000 0.923 113 T CA -0.668 61.006 62.100 -0.711 0.000 1.112 113 T CB 0.810 69.143 68.868 -0.892 0.000 0.884 113 T HN 0.016 nan 8.240 nan 0.000 0.525 114 G N 2.836 111.302 108.800 -0.556 0.000 2.395 114 G HA2 0.568 4.546 3.960 0.030 0.000 0.283 114 G HA3 0.568 4.546 3.960 0.030 0.000 0.283 114 G C -0.958 173.891 174.900 -0.086 0.000 1.178 114 G CA -0.644 44.037 45.100 -0.699 0.000 0.837 114 G HN 0.596 nan 8.290 nan 0.000 0.518 115 F N 0.089 119.834 119.950 -0.342 0.000 2.556 115 F HA 0.486 5.028 4.527 0.025 0.000 0.327 115 F C 0.673 176.387 175.800 -0.144 0.000 1.059 115 F CA -2.083 55.806 58.000 -0.187 0.000 0.953 115 F CB 1.808 40.653 39.000 -0.258 0.000 1.227 115 F HN 0.354 nan 8.300 nan 0.000 0.478 116 K N 4.524 124.997 120.400 0.121 0.000 2.504 116 K HA 0.022 4.360 4.320 0.030 0.000 0.278 116 K C -2.484 174.128 176.600 0.019 0.000 1.025 116 K CA -0.844 55.467 56.287 0.040 0.000 1.093 116 K CB 0.173 32.682 32.500 0.016 0.000 0.873 116 K HN 0.251 nan 8.250 nan 0.000 0.483 117 P HA 0.229 nan 4.420 nan 0.000 0.274 117 P C -0.150 177.141 177.300 -0.015 0.000 1.231 117 P CA -0.083 62.994 63.100 -0.038 0.000 0.790 117 P CB 1.273 32.964 31.700 -0.016 0.000 0.951 118 G N 1.328 110.112 108.800 -0.028 0.000 2.356 118 G HA2 0.017 3.995 3.960 0.030 0.000 0.288 118 G HA3 0.017 3.995 3.960 0.030 0.000 0.288 118 G C 0.042 174.942 174.900 -0.000 0.000 1.302 118 G CA -0.498 44.602 45.100 -0.001 0.000 0.887 118 G HN 0.285 nan 8.290 nan 0.000 0.521 119 K N 0.255 120.652 120.400 -0.005 0.000 2.228 119 K HA 0.152 4.490 4.320 0.030 0.000 0.202 119 K C 0.788 177.306 176.600 -0.136 0.000 1.051 119 K CA 0.820 57.083 56.287 -0.040 0.000 0.960 119 K CB 0.091 32.564 32.500 -0.044 0.000 0.743 119 K HN 0.429 nan 8.250 nan 0.000 0.458 120 E N 0.195 120.359 120.200 -0.060 0.000 2.316 120 E HA -0.015 4.353 4.350 0.030 0.000 0.275 120 E C 0.416 177.090 176.600 0.124 0.000 1.029 120 E CA -0.038 56.337 56.400 -0.041 0.000 0.871 120 E CB 0.458 30.174 29.700 0.027 0.000 1.022 120 E HN 0.009 nan 8.360 nan 0.000 0.418 121 F N 0.641 120.688 119.950 0.162 0.000 2.206 121 F HA 0.027 4.570 4.527 0.027 0.000 0.298 121 F C 1.003 176.910 175.800 0.179 0.000 1.090 121 F CA 0.498 58.614 58.000 0.194 0.000 1.323 121 F CB -0.056 38.904 39.000 -0.067 0.000 1.028 121 F HN 0.302 nan 8.300 nan 0.000 0.492 122 F N 1.667 121.877 119.950 0.433 0.000 2.550 122 F HA 0.346 4.893 4.527 0.034 0.000 0.348 122 F C -2.323 173.486 175.800 0.015 0.000 1.219 122 F CA -2.683 55.433 58.000 0.193 0.000 1.203 122 F CB 0.201 39.278 39.000 0.127 0.000 1.436 122 F HN -0.270 nan 8.300 nan 0.000 0.541 123 P HA 0.236 nan 4.420 nan 0.000 0.271 123 P C -0.676 176.598 177.300 -0.043 0.000 1.220 123 P CA 0.161 63.275 63.100 0.022 0.000 0.768 123 P CB 1.599 33.304 31.700 0.009 0.000 0.848 124 L N 2.373 123.583 121.223 -0.021 0.000 2.323 124 L HA 0.469 4.827 4.340 0.030 0.000 0.265 124 L C 0.734 177.581 176.870 -0.039 0.000 1.012 124 L CA -1.018 53.795 54.840 -0.045 0.000 0.820 124 L CB 1.566 43.607 42.059 -0.031 0.000 1.334 124 L HN 0.332 nan 8.230 nan 0.000 0.427 125 D N -0.928 119.444 120.400 -0.047 0.000 2.539 125 D HA 0.170 4.829 4.640 0.030 0.000 0.276 125 D C 0.505 176.787 176.300 -0.030 0.000 1.206 125 D CA -0.551 53.427 54.000 -0.037 0.000 1.081 125 D CB 0.450 41.226 40.800 -0.041 0.000 1.142 125 D HN 0.486 nan 8.370 nan 0.000 0.595 126 E N -0.804 119.381 120.200 -0.025 0.000 2.265 126 E HA -0.059 4.309 4.350 0.030 0.000 0.196 126 E C 1.099 177.685 176.600 -0.023 0.000 0.996 126 E CA 1.085 57.473 56.400 -0.021 0.000 0.832 126 E CB -0.240 29.449 29.700 -0.018 0.000 0.756 126 E HN 0.246 nan 8.360 nan 0.000 0.491 127 S N -1.007 114.675 115.700 -0.029 0.000 2.572 127 S HA 0.333 4.821 4.470 0.030 0.000 0.228 127 S C 1.220 175.797 174.600 -0.038 0.000 0.963 127 S CA 0.292 58.473 58.200 -0.031 0.000 0.939 127 S CB 0.647 63.828 63.200 -0.032 0.000 0.804 127 S HN 0.494 nan 8.310 nan 0.000 0.480 128 G N 2.244 111.019 108.800 -0.041 0.000 2.176 128 G HA2 -0.216 3.762 3.960 0.030 0.000 0.253 128 G HA3 -0.216 3.762 3.960 0.030 0.000 0.253 128 G C -0.215 174.644 174.900 -0.069 0.000 0.979 128 G CA -0.488 44.582 45.100 -0.050 0.000 0.641 128 G HN 0.473 nan 8.290 nan 0.000 0.530 129 N N 0.418 119.075 118.700 -0.072 0.000 2.514 129 N HA 0.381 5.139 4.740 0.030 0.000 0.277 129 N C 0.558 175.998 175.510 -0.115 0.000 1.126 129 N CA -0.160 52.836 53.050 -0.090 0.000 0.978 129 N CB 1.891 40.331 38.487 -0.080 0.000 1.106 129 N HN 0.078 nan 8.380 nan 0.000 0.461 130 V N 2.284 122.101 119.914 -0.162 0.000 2.585 130 V HA -0.002 4.136 4.120 0.030 0.000 0.296 130 V C 0.588 176.555 176.094 -0.212 0.000 1.035 130 V CA -0.378 61.762 62.300 -0.267 0.000 1.084 130 V CB 0.894 32.411 31.823 -0.510 0.000 0.953 130 V HN 0.294 nan 8.190 nan 0.000 0.483 131 V N 9.230 129.031 119.914 -0.190 0.000 2.427 131 V HA 0.192 4.330 4.120 0.030 0.000 0.268 131 V C -1.533 174.521 176.094 -0.066 0.000 1.046 131 V CA -1.180 61.054 62.300 -0.110 0.000 0.970 131 V CB 0.839 32.619 31.823 -0.070 0.000 1.001 131 V HN 0.786 nan 8.190 nan 0.000 0.476 132 P HA 0.233 nan 4.420 nan 0.000 0.274 132 P C -0.436 176.880 177.300 0.026 0.000 1.256 132 P CA -0.282 62.830 63.100 0.020 0.000 0.795 132 P CB 0.950 32.403 31.700 -0.411 0.000 1.038 133 S N -1.526 114.218 115.700 0.072 0.000 2.621 133 S HA 0.279 4.767 4.470 0.030 0.000 0.302 133 S C -0.050 174.559 174.600 0.016 0.000 1.093 133 S CA -0.628 57.591 58.200 0.031 0.000 1.017 133 S CB 0.828 64.047 63.200 0.032 0.000 1.077 133 S HN 0.327 nan 8.310 nan 0.000 0.517 134 D N 1.748 122.155 120.400 0.012 0.000 2.885 134 D HA 0.251 4.909 4.640 0.030 0.000 0.234 134 D C 0.247 176.570 176.300 0.039 0.000 1.129 134 D CA 0.121 54.129 54.000 0.013 0.000 0.991 134 D CB -0.745 40.059 40.800 0.007 0.000 1.137 134 D HN 0.702 nan 8.370 nan 0.000 0.459 135 T N -1.157 113.434 114.554 0.062 0.000 2.907 135 T HA 0.590 4.958 4.350 0.030 0.000 0.290 135 T C -0.363 174.401 174.700 0.107 0.000 1.066 135 T CA -1.176 60.980 62.100 0.093 0.000 1.012 135 T CB 1.907 70.858 68.868 0.138 0.000 1.184 135 T HN 0.231 nan 8.240 nan 0.000 0.522 136 N N 0.273 119.039 118.700 0.109 0.000 2.357 136 N HA 0.341 5.099 4.740 0.030 0.000 0.284 136 N C 0.487 176.063 175.510 0.110 0.000 1.236 136 N CA -0.944 52.162 53.050 0.094 0.000 0.774 136 N CB 1.860 40.384 38.487 0.063 0.000 1.534 136 N HN 0.542 nan 8.380 nan 0.000 0.478 137 I N 0.597 121.224 120.570 0.095 0.000 2.286 137 I HA -0.226 3.962 4.170 0.030 0.000 0.248 137 I C 2.052 178.274 176.117 0.175 0.000 1.115 137 I CA 1.135 62.517 61.300 0.136 0.000 1.392 137 I CB -0.100 37.963 38.000 0.105 0.000 1.065 137 I HN 0.442 nan 8.210 nan 0.000 0.418 138 L N -0.185 121.118 121.223 0.134 0.000 2.109 138 L HA -0.181 4.177 4.340 0.030 0.000 0.207 138 L C 2.044 179.024 176.870 0.183 0.000 1.086 138 L CA 1.067 56.005 54.840 0.165 0.000 0.760 138 L CB -0.674 41.448 42.059 0.105 0.000 0.910 138 L HN 0.212 nan 8.230 nan 0.000 0.437 139 D N -0.419 120.056 120.400 0.125 0.000 2.117 139 D HA -0.125 4.533 4.640 0.030 0.000 0.198 139 D C 2.213 178.568 176.300 0.092 0.000 0.982 139 D CA 1.435 55.494 54.000 0.098 0.000 0.828 139 D CB -0.118 40.727 40.800 0.075 0.000 0.967 139 D HN 0.191 nan 8.370 nan 0.000 0.464 140 T N 0.236 114.849 114.554 0.097 0.000 2.746 140 T HA -0.163 4.205 4.350 0.030 0.000 0.267 140 T C 1.664 176.414 174.700 0.083 0.000 1.039 140 T CA 0.718 62.843 62.100 0.042 0.000 1.142 140 T CB -0.310 68.520 68.868 -0.064 0.000 0.866 140 T HN 0.373 nan 8.240 nan 0.000 0.444 141 W N 1.957 123.246 121.300 -0.018 0.000 2.338 141 W HA -0.182 4.489 4.660 0.017 0.000 0.304 141 W C 2.547 179.073 176.519 0.011 0.000 1.212 141 W CA 1.173 58.511 57.345 -0.011 0.000 1.264 141 W CB -0.397 29.071 29.460 0.013 0.000 1.142 141 W HN 0.307 nan 8.180 nan 0.000 0.512 142 A N 0.968 123.832 122.820 0.074 0.000 1.917 142 A HA -0.170 4.169 4.320 0.030 0.000 0.219 142 A C 2.101 179.624 177.584 -0.103 0.000 1.182 142 A CA 2.810 54.836 52.037 -0.018 0.000 0.633 142 A CB -1.313 17.720 19.000 0.054 0.000 0.819 142 A HN 0.349 nan 8.150 nan 0.000 0.448 143 A N -1.214 121.559 122.820 -0.079 0.000 1.968 143 A HA -0.008 4.330 4.320 0.030 0.000 0.217 143 A C 2.130 179.625 177.584 -0.148 0.000 1.169 143 A CA 1.609 53.599 52.037 -0.080 0.000 0.638 143 A CB -0.416 18.566 19.000 -0.030 0.000 0.812 143 A HN 0.443 nan 8.150 nan 0.000 0.446 144 M N -0.260 119.184 119.600 -0.259 0.000 2.159 144 M HA -0.131 4.367 4.480 0.030 0.000 0.263 144 M C 1.796 177.835 176.300 -0.434 0.000 1.063 144 M CA 1.367 56.451 55.300 -0.360 0.000 1.110 144 M CB -1.366 30.885 32.600 -0.581 0.000 1.374 144 M HN 0.525 nan 8.290 nan 0.000 0.411 145 E N 0.097 119.998 120.200 -0.499 0.000 2.110 145 E HA -0.182 4.186 4.350 0.030 0.000 0.193 145 E C 1.902 178.414 176.600 -0.147 0.000 0.988 145 E CA 0.800 57.015 56.400 -0.309 0.000 0.804 145 E CB 0.011 29.626 29.700 -0.142 0.000 0.745 145 E HN 0.438 nan 8.360 nan 0.000 0.458 146 E N 0.679 120.805 120.200 -0.123 0.000 2.153 146 E HA -0.158 4.210 4.350 0.030 0.000 0.194 146 E C 2.218 178.753 176.600 -0.107 0.000 0.988 146 E CA 0.680 57.034 56.400 -0.076 0.000 0.811 146 E CB -0.183 29.481 29.700 -0.060 0.000 0.746 146 E HN 0.366 nan 8.360 nan 0.000 0.466 147 L N 0.358 121.491 121.223 -0.151 0.000 2.083 147 L HA -0.142 4.216 4.340 0.030 0.000 0.209 147 L C 2.492 179.248 176.870 -0.190 0.000 1.083 147 L CA 0.657 55.400 54.840 -0.161 0.000 0.752 147 L CB -0.547 41.413 42.059 -0.165 0.000 0.899 147 L HN -0.015 nan 8.230 nan 0.000 0.433 148 V N -0.389 119.366 119.914 -0.266 0.000 2.295 148 V HA -0.269 3.869 4.120 0.030 0.000 0.246 148 V C 1.925 177.903 176.094 -0.192 0.000 1.049 148 V CA 1.854 63.951 62.300 -0.339 0.000 1.024 148 V CB -0.474 30.892 31.823 -0.762 0.000 0.648 148 V HN 0.396 nan 8.190 nan 0.000 0.447 149 D N -0.248 120.090 120.400 -0.102 0.000 2.348 149 D HA -0.090 4.568 4.640 0.030 0.000 0.216 149 D C 1.978 178.257 176.300 -0.035 0.000 0.970 149 D CA 0.741 54.739 54.000 -0.003 0.000 0.889 149 D CB -0.018 40.819 40.800 0.062 0.000 0.912 149 D HN 0.588 nan 8.370 nan 0.000 0.524 150 E N -0.823 119.337 120.200 -0.066 0.000 2.474 150 E HA 0.223 4.592 4.350 0.030 0.000 0.195 150 E C 1.211 177.765 176.600 -0.077 0.000 1.039 150 E CA 0.260 56.620 56.400 -0.065 0.000 0.881 150 E CB 0.631 30.289 29.700 -0.070 0.000 0.970 150 E HN 0.170 nan 8.360 nan 0.000 0.486 151 G N 1.370 110.112 108.800 -0.097 0.000 2.148 151 G HA2 -0.308 3.670 3.960 0.030 0.000 0.254 151 G HA3 -0.308 3.670 3.960 0.030 0.000 0.254 151 G C 0.832 175.673 174.900 -0.098 0.000 0.981 151 G CA 0.332 45.368 45.100 -0.107 0.000 0.670 151 G HN 0.289 nan 8.290 nan 0.000 0.528 152 L N -0.484 120.674 121.223 -0.109 0.000 2.240 152 L HA 0.260 4.618 4.340 0.030 0.000 0.211 152 L C 1.404 178.210 176.870 -0.106 0.000 1.106 152 L CA 1.432 56.207 54.840 -0.108 0.000 0.793 152 L CB -0.005 41.956 42.059 -0.162 0.000 0.927 152 L HN 0.550 nan 8.230 nan 0.000 0.446 153 V N -4.752 115.082 119.914 -0.133 0.000 2.760 153 V HA 0.311 4.449 4.120 0.030 0.000 0.309 153 V C 0.252 176.263 176.094 -0.139 0.000 1.077 153 V CA -0.962 61.266 62.300 -0.120 0.000 0.910 153 V CB 2.069 33.802 31.823 -0.149 0.000 1.008 153 V HN 0.029 nan 8.190 nan 0.000 0.424 154 K N 2.344 122.681 120.400 -0.105 0.000 2.314 154 K HA 0.625 4.963 4.320 0.030 0.000 0.198 154 K C 0.564 177.085 176.600 -0.131 0.000 1.045 154 K CA 1.202 57.409 56.287 -0.133 0.000 0.988 154 K CB 0.730 33.163 32.500 -0.112 0.000 0.783 154 K HN 1.066 nan 8.250 nan 0.000 0.484 155 A N 1.247 124.001 122.820 -0.110 0.000 2.589 155 A HA 0.585 4.923 4.320 0.030 0.000 0.296 155 A C -1.194 176.359 177.584 -0.052 0.000 1.062 155 A CA -0.955 51.042 52.037 -0.067 0.000 0.686 155 A CB 1.028 20.050 19.000 0.038 0.000 1.282 155 A HN 0.207 nan 8.150 nan 0.000 0.404 156 I N -0.791 119.755 120.570 -0.039 0.000 2.892 156 I HA 1.010 5.198 4.170 0.030 0.000 0.306 156 I C 0.233 176.464 176.117 0.190 0.000 1.078 156 I CA -0.829 60.462 61.300 -0.016 0.000 1.032 156 I CB 2.310 40.133 38.000 -0.295 0.000 1.229 156 I HN 0.979 nan 8.210 nan 0.000 0.435 157 G N 3.642 112.556 108.800 0.189 0.000 2.634 157 G HA2 0.652 4.630 3.960 0.030 0.000 0.309 157 G HA3 0.652 4.630 3.960 0.030 0.000 0.309 157 G C -1.281 173.637 174.900 0.031 0.000 1.299 157 G CA -0.721 44.486 45.100 0.178 0.000 0.798 157 G HN 0.905 nan 8.290 nan 0.000 0.490 158 I N -2.559 117.883 120.570 -0.214 0.000 3.145 158 I HA 0.901 5.089 4.170 0.030 0.000 0.313 158 I C -1.146 174.782 176.117 -0.316 0.000 1.122 158 I CA -1.118 59.873 61.300 -0.516 0.000 0.987 158 I CB 1.790 38.991 38.000 -1.332 0.000 1.236 158 I HN 0.662 nan 8.210 nan 0.000 0.453 159 S N 2.373 117.930 115.700 -0.239 0.000 2.546 159 S HA 0.448 4.936 4.470 0.030 0.000 0.272 159 S C -0.298 174.316 174.600 0.023 0.000 1.140 159 S CA -0.409 57.743 58.200 -0.080 0.000 0.920 159 S CB 0.635 63.750 63.200 -0.141 0.000 1.083 159 S HN 0.879 nan 8.310 nan 0.000 0.476 160 N N 1.354 120.070 118.700 0.026 0.000 2.776 160 N HA -0.147 4.611 4.740 0.030 0.000 0.249 160 N C -1.228 174.371 175.510 0.148 0.000 1.111 160 N CA 0.818 53.878 53.050 0.016 0.000 0.711 160 N CB -1.434 36.747 38.487 -0.509 0.000 1.065 160 N HN 0.450 nan 8.380 nan 0.000 0.556 161 F N 1.822 121.724 119.950 -0.080 0.000 2.404 161 F HA 0.269 4.812 4.527 0.026 0.000 0.345 161 F C 1.387 177.163 175.800 -0.040 0.000 1.110 161 F CA -1.281 56.668 58.000 -0.086 0.000 1.130 161 F CB 0.698 39.646 39.000 -0.086 0.000 1.129 161 F HN 0.077 nan 8.300 nan 0.000 0.500 162 N N 1.955 120.659 118.700 0.007 0.000 2.381 162 N HA -0.017 4.741 4.740 0.030 0.000 0.254 162 N C 1.261 176.741 175.510 -0.050 0.000 1.264 162 N CA -0.066 52.987 53.050 0.006 0.000 0.942 162 N CB -0.012 38.431 38.487 -0.073 0.000 1.190 162 N HN 0.671 nan 8.380 nan 0.000 0.495 163 H N -0.087 118.810 119.070 -0.289 0.000 2.421 163 H HA -0.046 4.530 4.556 0.033 0.000 0.298 163 H C 1.266 176.280 175.328 -0.523 0.000 1.087 163 H CA 1.274 56.977 56.048 -0.576 0.000 1.330 163 H CB -0.273 28.927 29.762 -0.936 0.000 1.388 163 H HN 0.526 nan 8.280 nan 0.000 0.526 164 L N 0.384 121.012 121.223 -0.991 0.000 2.093 164 L HA -0.144 4.214 4.340 0.030 0.000 0.208 164 L C 2.858 179.521 176.870 -0.345 0.000 1.085 164 L CA 1.239 55.637 54.840 -0.737 0.000 0.755 164 L CB -0.379 41.311 42.059 -0.615 0.000 0.904 164 L HN 0.278 nan 8.230 nan 0.000 0.435 165 Q N -0.626 119.027 119.800 -0.245 0.000 2.119 165 Q HA -0.134 4.224 4.340 0.030 0.000 0.201 165 Q C 2.340 178.379 176.000 0.065 0.000 0.972 165 Q CA 1.148 56.879 55.803 -0.119 0.000 0.847 165 Q CB -0.028 28.552 28.738 -0.263 0.000 0.903 165 Q HN 0.337 nan 8.270 nan 0.000 0.433 166 V N 0.805 120.767 119.914 0.081 0.000 2.295 166 V HA -0.258 3.881 4.120 0.030 0.000 0.246 166 V C 2.065 178.181 176.094 0.038 0.000 1.049 166 V CA 2.055 64.414 62.300 0.098 0.000 1.024 166 V CB -0.476 31.492 31.823 0.240 0.000 0.648 166 V HN 0.330 nan 8.190 nan 0.000 0.447 167 E N -0.258 119.946 120.200 0.007 0.000 2.160 167 E HA -0.218 4.150 4.350 0.030 0.000 0.195 167 E C 2.224 178.805 176.600 -0.032 0.000 0.991 167 E CA 1.342 57.756 56.400 0.023 0.000 0.810 167 E CB -0.149 29.519 29.700 -0.053 0.000 0.742 167 E HN 0.356 nan 8.360 nan 0.000 0.466 168 M N -0.134 119.428 119.600 -0.063 0.000 2.108 168 M HA -0.163 4.335 4.480 0.030 0.000 0.261 168 M C 2.284 178.547 176.300 -0.062 0.000 1.066 168 M CA 1.366 56.633 55.300 -0.054 0.000 1.107 168 M CB -0.679 31.891 32.600 -0.051 0.000 1.356 168 M HN 0.258 nan 8.290 nan 0.000 0.406 169 I N 0.132 120.634 120.570 -0.114 0.000 2.163 169 I HA -0.315 3.873 4.170 0.030 0.000 0.240 169 I C 2.376 178.383 176.117 -0.184 0.000 1.081 169 I CA 1.007 62.158 61.300 -0.248 0.000 1.353 169 I CB -0.455 37.200 38.000 -0.576 0.000 1.054 169 I HN 0.233 nan 8.210 nan 0.000 0.407 170 L N 0.636 121.779 121.223 -0.134 0.000 2.081 170 L HA -0.252 4.106 4.340 0.030 0.000 0.212 170 L C 1.577 178.430 176.870 -0.030 0.000 1.080 170 L CA 1.429 56.229 54.840 -0.068 0.000 0.754 170 L CB -0.792 41.257 42.059 -0.016 0.000 0.893 170 L HN 0.400 nan 8.230 nan 0.000 0.433 171 N N -0.147 118.540 118.700 -0.022 0.000 2.336 171 N HA -0.002 4.756 4.740 0.030 0.000 0.189 171 N C 0.468 175.977 175.510 -0.001 0.000 1.113 171 N CA 0.205 53.251 53.050 -0.006 0.000 0.858 171 N CB 0.104 38.589 38.487 -0.004 0.000 0.970 171 N HN 0.263 nan 8.380 nan 0.000 0.471 172 K N 2.974 123.373 120.400 -0.002 0.000 2.453 172 K HA 0.043 4.381 4.320 0.030 0.000 0.280 172 K C -2.269 174.350 176.600 0.032 0.000 1.045 172 K CA -1.012 55.289 56.287 0.023 0.000 1.059 172 K CB 0.510 33.041 32.500 0.051 0.000 0.901 172 K HN -0.029 nan 8.250 nan 0.000 0.475 173 P HA 0.066 nan 4.420 nan 0.000 0.271 173 P C 0.254 177.575 177.300 0.034 0.000 1.216 173 P CA 0.320 63.435 63.100 0.025 0.000 0.771 173 P CB 0.867 32.579 31.700 0.020 0.000 0.864 174 G N 1.435 110.251 108.800 0.027 0.000 2.143 174 G HA2 -0.264 3.714 3.960 0.030 0.000 0.248 174 G HA3 -0.264 3.714 3.960 0.030 0.000 0.248 174 G C -0.088 174.839 174.900 0.046 0.000 0.991 174 G CA -0.112 45.005 45.100 0.028 0.000 0.689 174 G HN 0.612 nan 8.290 nan 0.000 0.522 175 L N 0.010 121.270 121.223 0.061 0.000 2.559 175 L HA 0.423 4.781 4.340 0.030 0.000 0.282 175 L C 1.426 178.326 176.870 0.050 0.000 1.232 175 L CA 1.377 56.282 54.840 0.108 0.000 0.885 175 L CB 0.471 42.589 42.059 0.097 0.000 1.131 175 L HN 0.269 nan 8.230 nan 0.000 0.498 176 K N 3.665 124.104 120.400 0.065 0.000 2.262 176 K HA 0.153 4.491 4.320 0.030 0.000 0.200 176 K C -0.721 175.646 176.600 -0.389 0.000 1.058 176 K CA 0.478 56.664 56.287 -0.168 0.000 0.974 176 K CB 0.316 32.728 32.500 -0.147 0.000 0.910 176 K HN 0.429 nan 8.250 nan 0.000 0.484 177 Y N 1.393 121.797 120.300 0.173 0.000 2.391 177 Y HA 0.315 4.882 4.550 0.027 0.000 0.341 177 Y C -0.323 175.791 175.900 0.356 0.000 0.965 177 Y CA -1.108 57.111 58.100 0.199 0.000 1.067 177 Y CB 1.544 40.072 38.460 0.113 0.000 1.199 177 Y HN -0.291 nan 8.280 nan 0.000 0.450 178 K N 4.090 124.692 120.400 0.338 0.000 2.202 178 K HA 0.308 4.646 4.320 0.030 0.000 0.264 178 K C -2.543 174.228 176.600 0.284 0.000 1.010 178 K CA -1.694 54.720 56.287 0.213 0.000 0.940 178 K CB 0.386 32.934 32.500 0.080 0.000 0.983 178 K HN 0.294 nan 8.250 nan 0.000 0.475 179 P HA -0.037 nan 4.420 nan 0.000 0.268 179 P C -0.551 176.802 177.300 0.087 0.000 1.204 179 P CA 0.215 63.374 63.100 0.098 0.000 0.768 179 P CB 0.982 32.525 31.700 -0.261 0.000 0.842 180 A N 3.167 126.062 122.820 0.125 0.000 1.975 180 A HA 0.175 4.513 4.320 0.030 0.000 0.215 180 A C 0.640 178.248 177.584 0.040 0.000 1.170 180 A CA 1.244 53.330 52.037 0.082 0.000 0.656 180 A CB 0.005 19.068 19.000 0.104 0.000 0.821 180 A HN 0.423 nan 8.150 nan 0.000 0.449 181 V N -0.082 119.851 119.914 0.033 0.000 2.888 181 V HA 0.307 4.445 4.120 0.030 0.000 0.309 181 V C -1.012 175.066 176.094 -0.027 0.000 1.114 181 V CA -0.901 61.405 62.300 0.011 0.000 0.940 181 V CB 1.951 33.797 31.823 0.039 0.000 1.021 181 V HN 0.496 nan 8.190 nan 0.000 0.426 182 N N 2.643 121.329 118.700 -0.024 0.000 2.483 182 N HA 0.363 5.121 4.740 0.030 0.000 0.267 182 N C -0.871 174.643 175.510 0.007 0.000 0.998 182 N CA -0.436 52.593 53.050 -0.035 0.000 0.918 182 N CB 1.478 39.962 38.487 -0.006 0.000 1.215 182 N HN 0.800 nan 8.380 nan 0.000 0.500 183 Q N 5.823 125.634 119.800 0.019 0.000 2.331 183 Q HA 0.407 4.765 4.340 0.030 0.000 0.257 183 Q C -0.787 175.283 176.000 0.117 0.000 0.957 183 Q CA -0.542 55.314 55.803 0.089 0.000 0.923 183 Q CB 0.748 29.561 28.738 0.125 0.000 1.212 183 Q HN 0.671 nan 8.270 nan 0.000 0.443 184 I N -0.298 120.274 120.570 0.003 0.000 3.042 184 I HA 0.554 4.742 4.170 0.030 0.000 0.310 184 I C -0.636 175.009 176.117 -0.788 0.000 1.117 184 I CA -1.232 59.925 61.300 -0.238 0.000 1.003 184 I CB 2.086 40.014 38.000 -0.120 0.000 1.228 184 I HN 0.532 nan 8.210 nan 0.000 0.443 185 E N 2.144 121.608 120.200 -1.228 0.000 2.376 185 E HA 0.282 4.650 4.350 0.030 0.000 0.266 185 E C -1.516 174.794 176.600 -0.484 0.000 1.009 185 E CA -0.119 55.644 56.400 -1.060 0.000 0.902 185 E CB 1.011 30.344 29.700 -0.612 0.000 0.972 185 E HN 0.712 nan 8.360 nan 0.000 0.439 186 C N 6.820 125.933 119.300 -0.311 0.000 2.871 186 C HA 0.514 4.992 4.460 0.030 0.000 0.378 186 C C -1.497 173.438 174.990 -0.092 0.000 1.052 186 C CA -0.322 58.535 59.018 -0.268 0.000 1.250 186 C CB 0.493 28.128 27.740 -0.176 0.000 1.689 186 C HN 0.991 nan 8.230 nan 0.000 0.506 187 H N 2.268 121.409 119.070 0.118 0.000 2.904 187 H HA 0.314 4.888 4.556 0.030 0.000 0.290 187 H C -2.899 172.598 175.328 0.281 0.000 1.437 187 H CA -1.036 55.134 56.048 0.204 0.000 1.147 187 H CB 0.478 30.330 29.762 0.149 0.000 1.824 187 H HN 0.112 nan 8.280 nan 0.000 0.505 188 P HA -0.122 nan 4.420 nan 0.000 0.219 188 P C 0.708 178.260 177.300 0.421 0.000 1.146 188 P CA 1.452 64.720 63.100 0.279 0.000 0.808 188 P CB -0.076 31.619 31.700 -0.009 0.000 0.779 189 Y N -1.907 118.686 120.300 0.489 0.000 2.544 189 Y HA 0.287 4.855 4.550 0.030 0.000 0.286 189 Y C 1.124 177.247 175.900 0.372 0.000 1.141 189 Y CA -0.357 58.013 58.100 0.449 0.000 1.299 189 Y CB -0.401 38.370 38.460 0.519 0.000 1.030 189 Y HN -0.108 nan 8.280 nan 0.000 0.543 190 L N 0.392 121.773 121.223 0.263 0.000 2.457 190 L HA 0.274 4.632 4.340 0.030 0.000 0.259 190 L C 0.896 177.701 176.870 -0.108 0.000 1.377 190 L CA 0.064 54.884 54.840 -0.033 0.000 0.887 190 L CB 0.309 42.213 42.059 -0.259 0.000 1.085 190 L HN 0.058 nan 8.230 nan 0.000 0.509 191 T N -2.125 112.448 114.554 0.032 0.000 3.088 191 T HA 0.017 4.386 4.350 0.030 0.000 0.259 191 T C 0.691 175.367 174.700 -0.039 0.000 1.122 191 T CA 0.389 62.510 62.100 0.035 0.000 1.095 191 T CB -0.134 68.807 68.868 0.121 0.000 0.930 191 T HN 0.541 nan 8.240 nan 0.000 0.508 192 Q N 0.459 120.231 119.800 -0.047 0.000 2.475 192 Q HA -0.221 4.137 4.340 0.030 0.000 0.280 192 Q C 0.613 176.574 176.000 -0.065 0.000 1.234 192 Q CA 1.047 56.817 55.803 -0.055 0.000 0.873 192 Q CB -1.914 26.778 28.738 -0.077 0.000 1.256 192 Q HN 0.799 nan 8.270 nan 0.000 0.475 193 E N 0.489 120.644 120.200 -0.074 0.000 2.077 193 E HA -0.153 4.215 4.350 0.030 0.000 0.193 193 E C 1.639 178.144 176.600 -0.157 0.000 0.989 193 E CA 1.151 57.492 56.400 -0.098 0.000 0.800 193 E CB 0.022 29.671 29.700 -0.085 0.000 0.746 193 E HN 0.388 nan 8.360 nan 0.000 0.452 194 K N 0.418 120.659 120.400 -0.264 0.000 2.057 194 K HA -0.114 4.224 4.320 0.030 0.000 0.206 194 K C 2.166 178.561 176.600 -0.341 0.000 1.050 194 K CA 0.690 56.646 56.287 -0.552 0.000 0.935 194 K CB -0.084 31.720 32.500 -1.159 0.000 0.715 194 K HN 0.030 nan 8.250 nan 0.000 0.439 195 L N 1.343 122.532 121.223 -0.055 0.000 2.179 195 L HA -0.026 4.332 4.340 0.030 0.000 0.208 195 L C 1.806 178.766 176.870 0.150 0.000 1.096 195 L CA 1.265 56.234 54.840 0.214 0.000 0.779 195 L CB -0.100 42.106 42.059 0.245 0.000 0.922 195 L HN 0.106 nan 8.230 nan 0.000 0.443 196 I N -0.862 119.728 120.570 0.033 0.000 2.179 196 I HA -0.273 3.915 4.170 0.030 0.000 0.242 196 I C 2.534 178.650 176.117 -0.001 0.000 1.088 196 I CA 1.195 62.495 61.300 0.001 0.000 1.357 196 I CB -0.469 37.498 38.000 -0.054 0.000 1.051 196 I HN 0.409 nan 8.210 nan 0.000 0.409 197 Q N 0.611 120.397 119.800 -0.024 0.000 2.096 197 Q HA -0.280 4.078 4.340 0.030 0.000 0.204 197 Q C 2.226 178.243 176.000 0.028 0.000 0.982 197 Q CA 2.095 57.882 55.803 -0.027 0.000 0.850 197 Q CB -0.439 28.259 28.738 -0.067 0.000 0.901 197 Q HN 0.579 nan 8.270 nan 0.000 0.422 198 Y N 0.340 120.636 120.300 -0.006 0.000 2.114 198 Y HA -0.266 4.301 4.550 0.029 0.000 0.284 198 Y C 2.541 178.475 175.900 0.057 0.000 1.143 198 Y CA 2.001 60.146 58.100 0.076 0.000 1.135 198 Y CB -0.725 37.870 38.460 0.225 0.000 0.980 198 Y HN 0.212 nan 8.280 nan 0.000 0.499 199 C N 0.790 120.115 119.300 0.043 0.000 2.432 199 C HA -0.204 4.274 4.460 0.030 0.000 0.277 199 C C 2.625 177.529 174.990 -0.143 0.000 1.249 199 C CA 1.494 60.460 59.018 -0.086 0.000 1.725 199 C CB -1.190 26.579 27.740 0.047 0.000 2.028 199 C HN 0.640 nan 8.230 nan 0.000 0.477 200 Q N 0.909 120.657 119.800 -0.087 0.000 2.170 200 Q HA -0.158 4.200 4.340 0.030 0.000 0.203 200 Q C 2.302 178.239 176.000 -0.106 0.000 0.976 200 Q CA 1.896 57.649 55.803 -0.084 0.000 0.858 200 Q CB -0.303 28.396 28.738 -0.065 0.000 0.907 200 Q HN 0.861 nan 8.270 nan 0.000 0.433 201 S N 0.037 115.655 115.700 -0.136 0.000 2.489 201 S HA 0.014 4.503 4.470 0.030 0.000 0.228 201 S C 1.473 175.972 174.600 -0.167 0.000 0.995 201 S CA 0.407 58.530 58.200 -0.129 0.000 0.934 201 S CB 0.200 63.338 63.200 -0.103 0.000 0.771 201 S HN 0.098 nan 8.310 nan 0.000 0.522 202 K N 0.947 121.195 120.400 -0.254 0.000 2.387 202 K HA 0.293 4.632 4.320 0.030 0.000 0.198 202 K C 1.159 177.672 176.600 -0.145 0.000 1.022 202 K CA 0.501 56.645 56.287 -0.239 0.000 1.128 202 K CB -0.119 32.141 32.500 -0.401 0.000 0.853 202 K HN 0.548 nan 8.250 nan 0.000 0.523 203 G N 2.141 110.873 108.800 -0.113 0.000 2.176 203 G HA2 -0.257 3.721 3.960 0.030 0.000 0.252 203 G HA3 -0.257 3.721 3.960 0.030 0.000 0.252 203 G C -0.003 174.862 174.900 -0.058 0.000 1.024 203 G CA -0.026 45.032 45.100 -0.070 0.000 0.755 203 G HN 0.310 nan 8.290 nan 0.000 0.507 204 I N 0.519 121.044 120.570 -0.077 0.000 2.321 204 I HA 0.350 4.539 4.170 0.030 0.000 0.291 204 I C 0.847 176.939 176.117 -0.041 0.000 0.998 204 I CA -1.119 60.149 61.300 -0.053 0.000 1.227 204 I CB 1.737 39.698 38.000 -0.064 0.000 1.368 204 I HN -0.115 nan 8.210 nan 0.000 0.466 205 V N 7.445 127.343 119.914 -0.027 0.000 2.637 205 V HA 0.120 4.258 4.120 0.030 0.000 0.296 205 V C 0.274 176.357 176.094 -0.018 0.000 1.046 205 V CA -0.307 61.976 62.300 -0.028 0.000 1.066 205 V CB 1.506 33.311 31.823 -0.029 0.000 0.968 205 V HN 0.378 nan 8.190 nan 0.000 0.483 206 V N 4.332 124.232 119.914 -0.023 0.000 2.427 206 V HA 0.379 4.517 4.120 0.030 0.000 0.286 206 V C 0.310 176.402 176.094 -0.004 0.000 1.034 206 V CA -0.369 61.924 62.300 -0.013 0.000 0.893 206 V CB 1.904 33.712 31.823 -0.025 0.000 0.982 206 V HN 0.959 nan 8.190 nan 0.000 0.452 207 T N 4.281 118.851 114.554 0.027 0.000 2.771 207 T HA 0.593 4.961 4.350 0.030 0.000 0.281 207 T C 0.153 174.886 174.700 0.055 0.000 0.982 207 T CA -0.226 61.912 62.100 0.064 0.000 0.978 207 T CB 1.405 70.351 68.868 0.129 0.000 0.930 207 T HN 0.885 nan 8.240 nan 0.000 0.447 208 A N 3.928 126.772 122.820 0.040 0.000 2.302 208 A HA 0.591 4.929 4.320 0.030 0.000 0.295 208 A C -0.304 177.367 177.584 0.146 0.000 1.235 208 A CA -0.607 51.444 52.037 0.023 0.000 0.876 208 A CB -0.338 18.657 19.000 -0.009 0.000 1.133 208 A HN 0.810 nan 8.150 nan 0.000 0.533 209 Y N 1.021 121.390 120.300 0.114 0.000 2.519 209 Y HA 0.572 5.140 4.550 0.029 0.000 0.324 209 Y C 0.565 176.601 175.900 0.227 0.000 1.214 209 Y CA -1.521 56.679 58.100 0.167 0.000 1.260 209 Y CB 0.287 38.850 38.460 0.173 0.000 1.311 209 Y HN 0.770 nan 8.280 nan 0.000 0.505 210 S N 1.307 117.354 115.700 0.580 0.000 3.559 210 S HA -0.128 4.360 4.470 0.030 0.000 0.369 210 S C -1.826 172.981 174.600 0.344 0.000 0.987 210 S CA 0.655 59.130 58.200 0.458 0.000 1.187 210 S CB -1.356 62.195 63.200 0.585 0.000 0.914 210 S HN 0.843 nan 8.310 nan 0.000 0.480 211 P HA 0.009 nan 4.420 nan 0.000 0.230 211 P C 0.812 178.209 177.300 0.162 0.000 1.158 211 P CA 0.733 63.969 63.100 0.227 0.000 0.769 211 P CB -0.015 31.787 31.700 0.171 0.000 0.807 212 L N -2.143 119.150 121.223 0.117 0.000 2.728 212 L HA 0.438 4.796 4.340 0.030 0.000 0.238 212 L C 1.447 178.321 176.870 0.007 0.000 1.143 212 L CA 0.430 55.299 54.840 0.049 0.000 0.937 212 L CB -0.567 41.520 42.059 0.045 0.000 1.225 212 L HN 0.038 nan 8.230 nan 0.000 0.507 213 G N -0.368 108.435 108.800 0.005 0.000 2.157 213 G HA2 -0.325 3.654 3.960 0.030 0.000 0.239 213 G HA3 -0.325 3.654 3.960 0.030 0.000 0.239 213 G C 0.535 175.514 174.900 0.131 0.000 0.982 213 G CA 0.226 45.329 45.100 0.004 0.000 0.650 213 G HN 0.262 nan 8.290 nan 0.000 0.527 214 S N 0.072 115.833 115.700 0.101 0.000 3.524 214 S HA -0.156 4.332 4.470 0.030 0.000 0.377 214 S C 0.084 174.668 174.600 -0.026 0.000 0.949 214 S CA 1.185 59.409 58.200 0.040 0.000 1.264 214 S CB -0.324 62.955 63.200 0.133 0.000 0.918 214 S HN 0.693 nan 8.310 nan 0.000 0.517 215 P HA -0.092 nan 4.420 nan 0.000 0.221 215 P C 0.751 177.979 177.300 -0.121 0.000 1.145 215 P CA 1.466 64.541 63.100 -0.041 0.000 0.795 215 P CB -0.157 31.521 31.700 -0.037 0.000 0.775 216 D N -0.370 119.908 120.400 -0.204 0.000 2.328 216 D HA -0.045 4.613 4.640 0.030 0.000 0.221 216 D C 0.781 176.817 176.300 -0.440 0.000 1.072 216 D CA -0.246 53.584 54.000 -0.283 0.000 0.850 216 D CB -0.772 39.849 40.800 -0.299 0.000 0.922 216 D HN 0.269 nan 8.370 nan 0.000 0.516 217 R N 1.252 121.455 120.500 -0.495 0.000 2.585 217 R HA 0.084 4.442 4.340 0.030 0.000 0.275 217 R C -1.660 174.213 176.300 -0.712 0.000 1.018 217 R CA -0.736 54.887 56.100 -0.795 0.000 1.072 217 R CB -0.254 29.520 30.300 -0.877 0.000 0.953 217 R HN -0.099 nan 8.270 nan 0.000 0.419 218 P HA -0.081 nan 4.420 nan 0.000 0.237 218 P C 0.005 177.264 177.300 -0.069 0.000 1.178 218 P CA 0.764 63.710 63.100 -0.257 0.000 0.766 218 P CB -0.070 31.600 31.700 -0.051 0.000 0.876 219 W N -1.192 120.164 121.300 0.092 0.000 3.123 219 W HA 0.693 5.372 4.660 0.032 0.000 0.383 219 W C 0.071 176.653 176.519 0.106 0.000 1.102 219 W CA -1.011 56.387 57.345 0.087 0.000 1.865 219 W CB -1.120 28.394 29.460 0.090 0.000 1.111 219 W HN -0.146 nan 8.180 nan 0.000 0.621 220 A N 2.582 125.417 122.820 0.024 0.000 2.561 220 A HA 0.266 4.605 4.320 0.030 0.000 0.234 220 A C 0.478 178.151 177.584 0.149 0.000 1.055 220 A CA 0.201 52.303 52.037 0.109 0.000 0.756 220 A CB 0.266 19.272 19.000 0.009 0.000 0.986 220 A HN 0.330 nan 8.150 nan 0.000 0.505 221 K N 3.047 123.555 120.400 0.181 0.000 2.203 221 K HA 0.380 4.718 4.320 0.030 0.000 0.251 221 K C -2.100 174.551 176.600 0.084 0.000 0.944 221 K CA -1.841 54.524 56.287 0.129 0.000 0.829 221 K CB 1.590 34.177 32.500 0.146 0.000 1.125 221 K HN 0.382 nan 8.250 nan 0.000 0.430 222 P HA -0.193 nan 4.420 nan 0.000 0.220 222 P C 0.789 178.093 177.300 0.007 0.000 1.148 222 P CA 1.293 64.406 63.100 0.022 0.000 0.803 222 P CB 0.250 31.959 31.700 0.014 0.000 0.782 223 E N -0.267 119.941 120.200 0.014 0.000 2.502 223 E HA -0.029 4.339 4.350 0.030 0.000 0.194 223 E C -0.219 176.356 176.600 -0.042 0.000 1.062 223 E CA 0.223 56.615 56.400 -0.013 0.000 0.867 223 E CB -0.652 29.048 29.700 0.000 0.000 0.888 223 E HN 0.180 nan 8.360 nan 0.000 0.510 224 D N 3.631 124.022 120.400 -0.014 0.000 2.368 224 D HA 0.150 4.808 4.640 0.030 0.000 0.240 224 D C -1.978 174.154 176.300 -0.280 0.000 1.169 224 D CA -1.347 52.599 54.000 -0.090 0.000 0.906 224 D CB 0.377 41.245 40.800 0.114 0.000 1.187 224 D HN 0.113 nan 8.370 nan 0.000 0.435 225 P HA 0.062 nan 4.420 nan 0.000 0.271 225 P C -0.693 176.394 177.300 -0.355 0.000 1.218 225 P CA -0.298 62.457 63.100 -0.575 0.000 0.780 225 P CB 0.666 31.760 31.700 -1.010 0.000 0.901 226 S N 2.450 118.095 115.700 -0.092 0.000 2.718 226 S HA 0.260 4.748 4.470 0.030 0.000 0.294 226 S C 1.108 175.736 174.600 0.046 0.000 1.157 226 S CA -0.737 57.455 58.200 -0.013 0.000 1.121 226 S CB -0.202 62.976 63.200 -0.037 0.000 1.015 226 S HN 0.304 nan 8.310 nan 0.000 0.479 227 L N 4.217 125.431 121.223 -0.015 0.000 2.042 227 L HA -0.091 4.267 4.340 0.030 0.000 0.210 227 L C 2.086 178.902 176.870 -0.090 0.000 1.076 227 L CA 1.462 56.194 54.840 -0.180 0.000 0.749 227 L CB -0.280 41.599 42.059 -0.301 0.000 0.893 227 L HN 0.667 nan 8.230 nan 0.000 0.432 228 L N -0.820 120.371 121.223 -0.053 0.000 2.362 228 L HA -0.120 4.238 4.340 0.030 0.000 0.219 228 L C 1.897 178.750 176.870 -0.028 0.000 1.134 228 L CA 0.565 55.384 54.840 -0.035 0.000 0.807 228 L CB -0.149 41.897 42.059 -0.023 0.000 0.927 228 L HN 0.257 nan 8.230 nan 0.000 0.447 229 E N -1.136 119.047 120.200 -0.027 0.000 2.498 229 E HA 0.029 4.397 4.350 0.030 0.000 0.203 229 E C 0.010 176.593 176.600 -0.028 0.000 1.013 229 E CA -0.020 56.364 56.400 -0.026 0.000 0.927 229 E CB 0.081 29.765 29.700 -0.027 0.000 1.012 229 E HN 0.206 nan 8.360 nan 0.000 0.482 230 D N 2.302 122.686 120.400 -0.025 0.000 2.451 230 D HA -0.038 4.620 4.640 0.030 0.000 0.254 230 D C -1.584 174.690 176.300 -0.044 0.000 1.204 230 D CA -1.435 52.544 54.000 -0.035 0.000 0.896 230 D CB 1.430 42.214 40.800 -0.026 0.000 1.136 230 D HN -0.098 nan 8.370 nan 0.000 0.499 231 P HA -0.094 nan 4.420 nan 0.000 0.220 231 P C 1.081 178.364 177.300 -0.029 0.000 1.148 231 P CA 1.041 64.118 63.100 -0.038 0.000 0.803 231 P CB 0.249 31.924 31.700 -0.042 0.000 0.782 232 R N -0.777 119.689 120.500 -0.057 0.000 2.115 232 R HA 0.061 4.419 4.340 0.030 0.000 0.226 232 R C 2.309 178.650 176.300 0.069 0.000 1.100 232 R CA 0.949 57.046 56.100 -0.004 0.000 0.980 232 R CB -0.683 29.568 30.300 -0.082 0.000 0.875 232 R HN 0.253 nan 8.270 nan 0.000 0.445 233 I N 0.811 121.404 120.570 0.038 0.000 2.406 233 I HA -0.174 4.014 4.170 0.030 0.000 0.249 233 I C 1.925 178.061 176.117 0.032 0.000 1.122 233 I CA 1.052 62.386 61.300 0.058 0.000 1.431 233 I CB -0.186 37.825 38.000 0.019 0.000 1.087 233 I HN 0.048 nan 8.210 nan 0.000 0.424 234 K N 1.272 121.679 120.400 0.011 0.000 2.113 234 K HA -0.211 4.127 4.320 0.030 0.000 0.208 234 K C 2.243 178.852 176.600 0.015 0.000 1.047 234 K CA 1.739 58.029 56.287 0.006 0.000 0.928 234 K CB -0.287 32.209 32.500 -0.006 0.000 0.716 234 K HN 0.349 nan 8.250 nan 0.000 0.446 235 A N 1.111 123.944 122.820 0.022 0.000 1.930 235 A HA -0.101 4.237 4.320 0.030 0.000 0.217 235 A C 2.080 179.687 177.584 0.039 0.000 1.175 235 A CA 1.112 53.163 52.037 0.023 0.000 0.627 235 A CB -0.440 18.574 19.000 0.024 0.000 0.815 235 A HN 0.172 nan 8.150 nan 0.000 0.443 236 I N -0.218 120.393 120.570 0.068 0.000 2.315 236 I HA -0.261 3.928 4.170 0.030 0.000 0.248 236 I C 2.949 179.165 176.117 0.165 0.000 1.117 236 I CA 0.929 62.298 61.300 0.116 0.000 1.404 236 I CB -0.304 37.766 38.000 0.117 0.000 1.071 236 I HN 0.359 nan 8.210 nan 0.000 0.419 237 A N 0.861 123.739 122.820 0.097 0.000 1.877 237 A HA -0.189 4.149 4.320 0.030 0.000 0.216 237 A C 2.556 180.159 177.584 0.031 0.000 1.186 237 A CA 1.945 54.018 52.037 0.060 0.000 0.620 237 A CB -0.883 18.125 19.000 0.014 0.000 0.822 237 A HN 0.423 nan 8.150 nan 0.000 0.443 238 A N -0.492 122.336 122.820 0.012 0.000 1.933 238 A HA -0.170 4.168 4.320 0.030 0.000 0.218 238 A C 2.129 179.695 177.584 -0.030 0.000 1.175 238 A CA 1.958 53.987 52.037 -0.012 0.000 0.628 238 A CB -0.463 18.529 19.000 -0.012 0.000 0.814 238 A HN 0.545 nan 8.150 nan 0.000 0.444 239 K N -1.094 119.281 120.400 -0.042 0.000 2.103 239 K HA -0.190 4.148 4.320 0.030 0.000 0.207 239 K C 1.304 177.776 176.600 -0.214 0.000 1.048 239 K CA 1.539 57.749 56.287 -0.128 0.000 0.930 239 K CB -0.221 32.181 32.500 -0.163 0.000 0.716 239 K HN 0.669 nan 8.250 nan 0.000 0.444 240 H N 0.293 119.340 119.070 -0.038 0.000 2.526 240 H HA 0.102 4.677 4.556 0.030 0.000 0.274 240 H C -0.132 175.104 175.328 -0.152 0.000 0.999 240 H CA 0.136 56.141 56.048 -0.073 0.000 1.157 240 H CB 0.290 30.001 29.762 -0.085 0.000 1.407 240 H HN 0.270 nan 8.280 nan 0.000 0.568 241 N N 1.668 120.346 118.700 -0.036 0.000 2.740 241 N HA -0.169 4.589 4.740 0.030 0.000 0.248 241 N C -0.388 175.046 175.510 -0.128 0.000 1.062 241 N CA 0.864 53.874 53.050 -0.067 0.000 0.704 241 N CB -0.597 37.858 38.487 -0.052 0.000 0.968 241 N HN 0.433 nan 8.380 nan 0.000 0.547 242 K N -0.263 120.042 120.400 -0.158 0.000 2.433 242 K HA 0.475 4.813 4.320 0.030 0.000 0.252 242 K C 0.631 177.155 176.600 -0.126 0.000 1.015 242 K CA -0.469 55.675 56.287 -0.240 0.000 0.860 242 K CB 1.516 33.687 32.500 -0.549 0.000 1.359 242 K HN 0.181 nan 8.250 nan 0.000 0.452 243 T N -2.037 112.459 114.554 -0.096 0.000 2.849 243 T HA 0.116 4.484 4.350 0.030 0.000 0.284 243 T C 1.275 175.960 174.700 -0.025 0.000 1.004 243 T CA -0.253 61.821 62.100 -0.043 0.000 1.021 243 T CB 0.760 69.615 68.868 -0.022 0.000 1.013 243 T HN 0.444 nan 8.240 nan 0.000 0.527 244 T N 1.345 115.894 114.554 -0.008 0.000 2.759 244 T HA -0.071 4.297 4.350 0.030 0.000 0.269 244 T C 2.371 177.081 174.700 0.016 0.000 1.042 244 T CA 1.453 63.555 62.100 0.003 0.000 1.140 244 T CB -0.838 68.027 68.868 -0.005 0.000 0.864 244 T HN 0.802 nan 8.240 nan 0.000 0.455 245 A N 1.310 124.141 122.820 0.019 0.000 1.908 245 A HA -0.200 4.138 4.320 0.030 0.000 0.218 245 A C 2.288 179.908 177.584 0.061 0.000 1.181 245 A CA 1.679 53.739 52.037 0.039 0.000 0.627 245 A CB -0.672 18.352 19.000 0.040 0.000 0.818 245 A HN 0.542 nan 8.150 nan 0.000 0.445 246 Q N -0.653 119.181 119.800 0.056 0.000 2.084 246 Q HA -0.115 4.243 4.340 0.030 0.000 0.202 246 Q C 2.167 178.278 176.000 0.186 0.000 0.978 246 Q CA 1.667 57.523 55.803 0.089 0.000 0.844 246 Q CB -0.325 28.415 28.738 0.002 0.000 0.898 246 Q HN 0.500 nan 8.270 nan 0.000 0.426 247 V N 1.044 121.046 119.914 0.147 0.000 2.343 247 V HA -0.255 3.883 4.120 0.030 0.000 0.247 247 V C 2.137 178.310 176.094 0.133 0.000 1.051 247 V CA 1.509 63.918 62.300 0.182 0.000 1.036 247 V CB -0.449 31.433 31.823 0.098 0.000 0.654 247 V HN 0.362 nan 8.190 nan 0.000 0.451 248 L N -0.929 120.353 121.223 0.100 0.000 2.191 248 L HA -0.138 4.221 4.340 0.030 0.000 0.212 248 L C 2.189 179.154 176.870 0.158 0.000 1.103 248 L CA 1.406 56.322 54.840 0.126 0.000 0.769 248 L CB -0.343 41.763 42.059 0.079 0.000 0.908 248 L HN 0.308 nan 8.230 nan 0.000 0.438 249 I N -1.107 119.527 120.570 0.108 0.000 2.494 249 I HA -0.158 4.030 4.170 0.030 0.000 0.250 249 I C 2.657 178.766 176.117 -0.012 0.000 1.112 249 I CA 0.348 61.682 61.300 0.057 0.000 1.438 249 I CB -0.084 37.942 38.000 0.043 0.000 1.111 249 I HN 0.104 nan 8.210 nan 0.000 0.431 250 R N 1.180 121.665 120.500 -0.025 0.000 2.105 250 R HA -0.235 4.123 4.340 0.030 0.000 0.239 250 R C 2.157 178.407 176.300 -0.083 0.000 1.135 250 R CA 1.639 57.638 56.100 -0.169 0.000 0.967 250 R CB -0.847 29.262 30.300 -0.319 0.000 0.861 250 R HN 0.269 nan 8.270 nan 0.000 0.442 251 F N 2.298 122.174 119.950 -0.124 0.000 2.046 251 F HA -0.080 4.465 4.527 0.030 0.000 0.297 251 F C -0.997 174.746 175.800 -0.096 0.000 1.123 251 F CA 1.262 59.202 58.000 -0.101 0.000 1.199 251 F CB -1.192 37.780 39.000 -0.048 0.000 0.972 251 F HN 0.102 nan 8.300 nan 0.000 0.474 252 P HA -0.185 nan 4.420 nan 0.000 0.218 252 P C 2.003 179.155 177.300 -0.246 0.000 1.149 252 P CA 1.860 64.741 63.100 -0.365 0.000 0.817 252 P CB -0.384 31.195 31.700 -0.203 0.000 0.785 253 M N -0.470 119.010 119.600 -0.199 0.000 2.149 253 M HA -0.174 4.324 4.480 0.030 0.000 0.261 253 M C 2.182 178.366 176.300 -0.193 0.000 1.064 253 M CA 1.827 57.006 55.300 -0.202 0.000 1.102 253 M CB -0.813 31.622 32.600 -0.275 0.000 1.369 253 M HN -0.007 nan 8.290 nan 0.000 0.408 254 Q N -0.266 119.415 119.800 -0.199 0.000 2.482 254 Q HA -0.012 4.346 4.340 0.030 0.000 0.209 254 Q C 1.001 176.906 176.000 -0.158 0.000 0.961 254 Q CA 0.449 56.153 55.803 -0.165 0.000 0.945 254 Q CB 0.177 28.830 28.738 -0.142 0.000 1.012 254 Q HN 0.519 nan 8.270 nan 0.000 0.515 255 R N 0.167 120.546 120.500 -0.202 0.000 2.468 255 R HA 0.095 4.453 4.340 0.030 0.000 0.280 255 R C -0.026 176.184 176.300 -0.149 0.000 0.963 255 R CA -0.167 55.816 56.100 -0.195 0.000 1.083 255 R CB 0.160 30.284 30.300 -0.294 0.000 1.200 255 R HN 0.098 nan 8.270 nan 0.000 0.541 256 N N 1.043 119.665 118.700 -0.130 0.000 2.754 256 N HA -0.155 4.603 4.740 0.030 0.000 0.248 256 N C -1.122 174.330 175.510 -0.096 0.000 1.093 256 N CA 0.608 53.598 53.050 -0.100 0.000 0.699 256 N CB -1.045 37.393 38.487 -0.082 0.000 1.016 256 N HN 0.237 nan 8.380 nan 0.000 0.552 257 L N -0.818 120.337 121.223 -0.113 0.000 2.352 257 L HA 0.644 5.002 4.340 0.030 0.000 0.269 257 L C 0.723 177.555 176.870 -0.063 0.000 1.034 257 L CA -1.330 53.455 54.840 -0.091 0.000 0.806 257 L CB 1.425 43.413 42.059 -0.117 0.000 1.244 257 L HN -0.214 nan 8.230 nan 0.000 0.447 258 V N 1.714 121.613 119.914 -0.024 0.000 2.686 258 V HA 0.412 4.551 4.120 0.030 0.000 0.295 258 V C -0.090 176.030 176.094 0.044 0.000 1.057 258 V CA -0.449 61.868 62.300 0.027 0.000 1.012 258 V CB 2.014 33.877 31.823 0.066 0.000 1.006 258 V HN 0.469 nan 8.190 nan 0.000 0.477 259 V N 6.265 126.214 119.914 0.058 0.000 2.760 259 V HA 0.629 4.767 4.120 0.030 0.000 0.309 259 V C -0.589 175.552 176.094 0.079 0.000 1.077 259 V CA -0.568 61.770 62.300 0.063 0.000 0.910 259 V CB 2.021 33.858 31.823 0.024 0.000 1.008 259 V HN 0.805 nan 8.190 nan 0.000 0.424 260 I N 4.529 125.162 120.570 0.105 0.000 2.925 260 I HA 0.554 4.742 4.170 0.030 0.000 0.296 260 I C -2.621 173.578 176.117 0.136 0.000 1.413 260 I CA -1.807 59.545 61.300 0.087 0.000 0.932 260 I CB 1.389 39.422 38.000 0.055 0.000 1.873 260 I HN 0.370 nan 8.210 nan 0.000 0.619 261 P HA 0.039 nan 4.420 nan 0.000 0.268 261 P C -0.708 176.664 177.300 0.120 0.000 1.204 261 P CA 0.028 63.215 63.100 0.146 0.000 0.768 261 P CB 1.287 33.081 31.700 0.157 0.000 0.842 262 K N 2.222 122.668 120.400 0.077 0.000 2.185 262 K HA 0.463 4.802 4.320 0.030 0.000 0.269 262 K C -0.897 175.699 176.600 -0.007 0.000 0.987 262 K CA -0.357 55.942 56.287 0.019 0.000 0.865 262 K CB 0.940 33.432 32.500 -0.013 0.000 1.090 262 K HN 0.483 nan 8.250 nan 0.000 0.450 263 S N 2.176 117.856 115.700 -0.034 0.000 2.550 263 S HA 0.356 4.844 4.470 0.030 0.000 0.270 263 S C -0.084 174.474 174.600 -0.069 0.000 1.145 263 S CA -0.534 57.639 58.200 -0.045 0.000 0.852 263 S CB 1.270 64.463 63.200 -0.012 0.000 1.119 263 S HN 0.403 nan 8.310 nan 0.000 0.465 264 V N 0.516 120.391 119.914 -0.065 0.000 3.528 264 V HA 0.419 4.557 4.120 0.030 0.000 0.294 264 V C 0.384 176.449 176.094 -0.048 0.000 1.404 264 V CA 0.079 62.342 62.300 -0.063 0.000 1.065 264 V CB -0.033 31.753 31.823 -0.062 0.000 0.904 264 V HN 0.716 nan 8.190 nan 0.000 0.435 265 T N 3.584 118.115 114.554 -0.038 0.000 2.723 265 T HA 0.332 4.700 4.350 0.030 0.000 0.297 265 T C -1.692 172.999 174.700 -0.014 0.000 0.925 265 T CA -0.642 61.444 62.100 -0.024 0.000 1.030 265 T CB 1.437 70.294 68.868 -0.018 0.000 0.905 265 T HN 0.218 nan 8.240 nan 0.000 0.502 266 P HA -0.142 nan 4.420 nan 0.000 0.216 266 P C 1.587 178.898 177.300 0.017 0.000 1.150 266 P CA 0.975 64.072 63.100 -0.006 0.000 0.843 266 P CB 0.273 31.969 31.700 -0.007 0.000 0.787 267 E N -0.446 119.765 120.200 0.018 0.000 2.072 267 E HA -0.131 4.237 4.350 0.030 0.000 0.191 267 E C 2.083 178.712 176.600 0.049 0.000 0.985 267 E CA 1.076 57.495 56.400 0.032 0.000 0.801 267 E CB -0.528 29.185 29.700 0.021 0.000 0.750 267 E HN 0.346 nan 8.360 nan 0.000 0.452 268 R N 0.313 120.837 120.500 0.039 0.000 2.115 268 R HA 0.036 4.394 4.340 0.030 0.000 0.226 268 R C 2.570 178.929 176.300 0.098 0.000 1.100 268 R CA 0.676 56.810 56.100 0.057 0.000 0.980 268 R CB -0.294 30.027 30.300 0.035 0.000 0.875 268 R HN 0.149 nan 8.270 nan 0.000 0.445 269 I N 0.696 121.312 120.570 0.077 0.000 2.163 269 I HA -0.306 3.883 4.170 0.030 0.000 0.243 269 I C 2.589 178.865 176.117 0.266 0.000 1.085 269 I CA 1.478 62.849 61.300 0.117 0.000 1.347 269 I CB -0.386 37.597 38.000 -0.028 0.000 1.044 269 I HN 0.199 nan 8.210 nan 0.000 0.408 270 A N 0.260 123.189 122.820 0.182 0.000 1.873 270 A HA -0.268 4.070 4.320 0.030 0.000 0.215 270 A C 2.320 180.039 177.584 0.225 0.000 1.186 270 A CA 1.892 54.056 52.037 0.211 0.000 0.616 270 A CB -0.725 18.353 19.000 0.129 0.000 0.823 270 A HN 0.531 nan 8.150 nan 0.000 0.442 271 E N 0.145 120.441 120.200 0.161 0.000 2.070 271 E HA -0.284 4.084 4.350 0.030 0.000 0.197 271 E C 1.482 178.177 176.600 0.160 0.000 1.004 271 E CA 1.699 58.176 56.400 0.129 0.000 0.805 271 E CB -0.250 29.500 29.700 0.083 0.000 0.744 271 E HN 0.530 nan 8.360 nan 0.000 0.451 272 N N -0.442 118.381 118.700 0.205 0.000 2.443 272 N HA -0.127 4.632 4.740 0.030 0.000 0.184 272 N C 1.142 176.791 175.510 0.231 0.000 1.037 272 N CA 0.680 53.860 53.050 0.216 0.000 0.896 272 N CB -0.268 38.378 38.487 0.266 0.000 0.959 272 N HN 0.238 nan 8.380 nan 0.000 0.442 273 F N 0.957 120.955 119.950 0.080 0.000 2.698 273 F HA 0.206 4.751 4.527 0.030 0.000 0.295 273 F C 0.982 176.849 175.800 0.112 0.000 1.124 273 F CA 0.185 58.167 58.000 -0.029 0.000 1.426 273 F CB 0.272 39.182 39.000 -0.150 0.000 1.120 273 F HN -0.237 nan 8.300 nan 0.000 0.583 274 K N 1.133 121.640 120.400 0.178 0.000 2.737 274 K HA 0.147 4.485 4.320 0.030 0.000 0.251 274 K C 0.363 177.030 176.600 0.113 0.000 1.280 274 K CA 0.079 56.451 56.287 0.141 0.000 1.219 274 K CB -0.238 32.338 32.500 0.128 0.000 1.587 274 K HN 0.198 nan 8.250 nan 0.000 0.279 275 V N -2.262 117.668 119.914 0.027 0.000 3.276 275 V HA 0.230 4.368 4.120 0.030 0.000 0.319 275 V C 0.282 176.213 176.094 -0.273 0.000 1.476 275 V CA -0.308 61.985 62.300 -0.010 0.000 1.097 275 V CB -0.518 31.199 31.823 -0.177 0.000 0.988 275 V HN 0.254 nan 8.190 nan 0.000 0.473 276 F N 2.307 122.209 119.950 -0.080 0.000 2.641 276 F HA 0.364 4.909 4.527 0.030 0.000 0.302 276 F C 1.325 177.110 175.800 -0.025 0.000 1.098 276 F CA 0.037 57.969 58.000 -0.113 0.000 1.318 276 F CB 0.562 39.459 39.000 -0.171 0.000 1.035 276 F HN 0.381 nan 8.300 nan 0.000 0.551 277 D N -0.218 120.308 120.400 0.211 0.000 2.501 277 D HA 0.123 4.782 4.640 0.030 0.000 0.224 277 D C -0.084 176.377 176.300 0.268 0.000 1.202 277 D CA -0.080 54.038 54.000 0.197 0.000 0.829 277 D CB -0.435 40.464 40.800 0.166 0.000 1.023 277 D HN 0.171 nan 8.370 nan 0.000 0.499 278 F N -1.278 118.657 119.950 -0.024 0.000 2.741 278 F HA 0.667 5.212 4.527 0.030 0.000 0.311 278 F C -1.912 173.838 175.800 -0.084 0.000 1.149 278 F CA -1.354 56.625 58.000 -0.034 0.000 0.930 278 F CB 1.262 40.239 39.000 -0.038 0.000 1.312 278 F HN -0.181 nan 8.300 nan 0.000 0.450 279 E N 2.444 122.505 120.200 -0.231 0.000 2.234 279 E HA 0.581 4.949 4.350 0.030 0.000 0.266 279 E C -1.686 174.733 176.600 -0.302 0.000 0.877 279 E CA -0.850 55.339 56.400 -0.352 0.000 0.758 279 E CB 1.808 31.436 29.700 -0.120 0.000 1.170 279 E HN 0.832 nan 8.360 nan 0.000 0.415 280 L N 3.320 124.313 121.223 -0.382 0.000 2.380 280 L HA 0.203 4.561 4.340 0.030 0.000 0.273 280 L C 0.719 177.572 176.870 -0.028 0.000 1.138 280 L CA -0.294 54.431 54.840 -0.191 0.000 0.832 280 L CB 1.004 42.979 42.059 -0.140 0.000 1.124 280 L HN 0.609 nan 8.230 nan 0.000 0.454 281 S N 0.995 116.751 115.700 0.092 0.000 2.600 281 S HA 0.008 4.496 4.470 0.030 0.000 0.265 281 S C 1.297 175.918 174.600 0.035 0.000 1.325 281 S CA -0.026 58.220 58.200 0.076 0.000 1.002 281 S CB 1.413 64.680 63.200 0.110 0.000 0.921 281 S HN 0.685 nan 8.310 nan 0.000 0.554 282 S N 0.374 116.087 115.700 0.021 0.000 2.374 282 S HA -0.235 4.253 4.470 0.030 0.000 0.227 282 S C 1.970 176.575 174.600 0.007 0.000 1.037 282 S CA 1.954 60.160 58.200 0.010 0.000 1.024 282 S CB -0.802 62.400 63.200 0.004 0.000 0.861 282 S HN 0.820 nan 8.310 nan 0.000 0.456 283 Q N 1.218 121.025 119.800 0.012 0.000 2.079 283 Q HA -0.090 4.268 4.340 0.030 0.000 0.200 283 Q C 1.556 177.548 176.000 -0.012 0.000 0.974 283 Q CA 2.155 57.958 55.803 0.000 0.000 0.840 283 Q CB -0.578 28.164 28.738 0.007 0.000 0.898 283 Q HN 0.535 nan 8.270 nan 0.000 0.430 284 D N -0.722 119.688 120.400 0.017 0.000 2.117 284 D HA -0.167 4.491 4.640 0.030 0.000 0.197 284 D C 1.728 177.994 176.300 -0.058 0.000 0.987 284 D CA 1.187 55.188 54.000 0.002 0.000 0.829 284 D CB -0.093 40.754 40.800 0.078 0.000 0.961 284 D HN 0.309 nan 8.370 nan 0.000 0.460 285 M N 0.540 120.138 119.600 -0.002 0.000 2.086 285 M HA -0.104 4.394 4.480 0.030 0.000 0.261 285 M C 2.425 178.731 176.300 0.009 0.000 1.067 285 M CA 1.427 56.759 55.300 0.054 0.000 1.116 285 M CB -1.551 31.100 32.600 0.085 0.000 1.348 285 M HN 0.128 nan 8.290 nan 0.000 0.407 286 T N -2.428 112.109 114.554 -0.028 0.000 2.995 286 T HA -0.056 4.312 4.350 0.030 0.000 0.269 286 T C 1.732 176.346 174.700 -0.143 0.000 1.091 286 T CA 1.700 63.771 62.100 -0.048 0.000 1.128 286 T CB -0.436 68.411 68.868 -0.034 0.000 0.891 286 T HN 0.267 nan 8.240 nan 0.000 0.492 287 T N 2.176 116.606 114.554 -0.207 0.000 2.737 287 T HA 0.152 4.520 4.350 0.030 0.000 0.265 287 T C 1.817 176.034 174.700 -0.804 0.000 1.038 287 T CA 1.302 63.165 62.100 -0.394 0.000 1.144 287 T CB -0.409 68.292 68.868 -0.278 0.000 0.866 287 T HN 0.316 nan 8.240 nan 0.000 0.434 288 L N 0.417 121.271 121.223 -0.616 0.000 2.093 288 L HA -0.001 4.358 4.340 0.030 0.000 0.208 288 L C 2.390 178.982 176.870 -0.463 0.000 1.085 288 L CA 0.984 55.368 54.840 -0.761 0.000 0.755 288 L CB -0.544 40.863 42.059 -1.087 0.000 0.904 288 L HN 0.236 nan 8.230 nan 0.000 0.435 289 L N -0.419 120.708 121.223 -0.159 0.000 2.191 289 L HA -0.168 4.191 4.340 0.030 0.000 0.212 289 L C 2.683 179.552 176.870 -0.001 0.000 1.103 289 L CA 1.327 56.211 54.840 0.074 0.000 0.769 289 L CB -0.513 41.616 42.059 0.117 0.000 0.908 289 L HN 0.378 nan 8.230 nan 0.000 0.438 290 S N -1.605 114.008 115.700 -0.144 0.000 2.555 290 S HA -0.114 4.374 4.470 0.030 0.000 0.230 290 S C 1.481 176.157 174.600 0.128 0.000 0.978 290 S CA 0.302 58.477 58.200 -0.041 0.000 0.934 290 S CB -0.403 62.752 63.200 -0.076 0.000 0.766 290 S HN 0.355 nan 8.310 nan 0.000 0.533 291 Y N 2.131 122.486 120.300 0.092 0.000 2.529 291 Y HA 0.376 4.944 4.550 0.030 0.000 0.290 291 Y C 0.943 176.982 175.900 0.232 0.000 1.177 291 Y CA -1.756 56.438 58.100 0.157 0.000 1.305 291 Y CB -1.546 37.025 38.460 0.183 0.000 1.047 291 Y HN 0.340 nan 8.280 nan 0.000 0.522 292 N N 1.437 120.326 118.700 0.315 0.000 2.356 292 N HA -0.072 4.686 4.740 0.030 0.000 0.252 292 N C 0.735 176.376 175.510 0.220 0.000 1.241 292 N CA 0.514 53.728 53.050 0.274 0.000 0.861 292 N CB 0.516 39.109 38.487 0.177 0.000 1.075 292 N HN -0.039 nan 8.380 nan 0.000 0.461 293 R N 1.962 122.602 120.500 0.233 0.000 2.549 293 R HA 0.187 4.545 4.340 0.030 0.000 0.361 293 R C -0.430 175.990 176.300 0.200 0.000 0.969 293 R CA -0.348 55.850 56.100 0.163 0.000 1.158 293 R CB -0.712 29.629 30.300 0.067 0.000 1.456 293 R HN 0.684 nan 8.270 nan 0.000 0.540 294 N N 0.470 119.293 118.700 0.205 0.000 2.721 294 N HA -0.228 4.530 4.740 0.030 0.000 0.249 294 N C -0.767 174.876 175.510 0.221 0.000 1.072 294 N CA 0.882 54.030 53.050 0.164 0.000 0.710 294 N CB -1.312 37.244 38.487 0.116 0.000 0.993 294 N HN 0.365 nan 8.380 nan 0.000 0.547 295 W N 1.652 123.034 121.300 0.138 0.000 2.335 295 W HA 0.349 5.029 4.660 0.033 0.000 0.307 295 W C 0.113 176.775 176.519 0.237 0.000 1.117 295 W CA -0.672 56.776 57.345 0.171 0.000 1.228 295 W CB 0.629 30.194 29.460 0.176 0.000 1.240 295 W HN -0.054 nan 8.180 nan 0.000 0.468 296 R N 5.266 125.443 120.500 -0.539 0.000 2.294 296 R HA 0.221 4.579 4.340 0.030 0.000 0.319 296 R C 1.091 176.897 176.300 -0.823 0.000 0.984 296 R CA -0.311 55.473 56.100 -0.527 0.000 0.861 296 R CB 1.751 31.851 30.300 -0.334 0.000 1.104 296 R HN 0.623 nan 8.270 nan 0.000 0.451 297 V N -0.445 119.173 119.914 -0.494 0.000 2.453 297 V HA -0.015 4.123 4.120 0.030 0.000 0.247 297 V C 0.676 177.027 176.094 0.429 0.000 1.048 297 V CA 0.900 63.144 62.300 -0.094 0.000 1.049 297 V CB 0.242 32.174 31.823 0.180 0.000 0.672 297 V HN 0.637 nan 8.190 nan 0.000 0.457 298 C N 2.460 121.998 119.300 0.397 0.000 2.242 298 C HA 0.879 5.357 4.460 0.030 0.000 0.317 298 C C 0.336 175.565 174.990 0.399 0.000 1.087 298 C CA 0.073 59.434 59.018 0.571 0.000 1.535 298 C CB -1.164 27.086 27.740 0.849 0.000 1.893 298 C HN 0.869 nan 8.230 nan 0.000 0.426 299 A N 4.438 127.342 122.820 0.139 0.000 2.500 299 A HA 0.623 4.961 4.320 0.030 0.000 0.291 299 A C -1.596 175.991 177.584 0.005 0.000 1.048 299 A CA -0.377 51.802 52.037 0.236 0.000 0.791 299 A CB 0.527 19.651 19.000 0.208 0.000 1.309 299 A HN 0.515 nan 8.150 nan 0.000 0.397 300 L N 3.368 124.610 121.223 0.030 0.000 2.265 300 L HA 0.429 4.787 4.340 0.030 0.000 0.289 300 L C 1.206 178.008 176.870 -0.114 0.000 1.033 300 L CA -0.267 54.479 54.840 -0.156 0.000 0.814 300 L CB 0.863 42.797 42.059 -0.208 0.000 1.203 300 L HN 0.868 nan 8.230 nan 0.000 0.423 301 L N 3.946 125.078 121.223 -0.150 0.000 2.079 301 L HA -0.184 4.174 4.340 0.030 0.000 0.210 301 L C 2.147 178.912 176.870 -0.177 0.000 1.081 301 L CA 1.142 55.894 54.840 -0.146 0.000 0.752 301 L CB -0.321 41.675 42.059 -0.105 0.000 0.896 301 L HN 0.702 nan 8.230 nan 0.000 0.433 302 R N -0.818 119.583 120.500 -0.165 0.000 2.323 302 R HA -0.021 4.337 4.340 0.030 0.000 0.198 302 R C 1.275 177.485 176.300 -0.150 0.000 0.988 302 R CA 0.632 56.642 56.100 -0.150 0.000 1.041 302 R CB -0.968 29.244 30.300 -0.146 0.000 0.926 302 R HN 0.359 nan 8.270 nan 0.000 0.476 303 C N 1.019 120.219 119.300 -0.167 0.000 3.038 303 C HA 0.130 4.608 4.460 0.030 0.000 0.279 303 C C 2.252 177.072 174.990 -0.283 0.000 1.276 303 C CA 0.334 59.288 59.018 -0.107 0.000 1.697 303 C CB -0.009 27.742 27.740 0.020 0.000 2.032 303 C HN 0.606 nan 8.230 nan 0.000 0.636 304 T N -1.735 112.500 114.554 -0.533 0.000 3.007 304 T HA -0.090 4.278 4.350 0.030 0.000 0.270 304 T C 1.489 176.072 174.700 -0.196 0.000 1.107 304 T CA 1.553 63.156 62.100 -0.829 0.000 1.118 304 T CB -0.263 68.289 68.868 -0.526 0.000 0.889 304 T HN 0.390 nan 8.240 nan 0.000 0.506 305 S N -0.167 115.478 115.700 -0.092 0.000 2.548 305 S HA 0.098 4.586 4.470 0.030 0.000 0.215 305 S C 0.616 175.247 174.600 0.053 0.000 0.976 305 S CA -0.509 57.689 58.200 -0.004 0.000 0.908 305 S CB -0.373 62.801 63.200 -0.044 0.000 0.781 305 S HN 0.624 nan 8.310 nan 0.000 0.519 306 H N 3.035 122.101 119.070 -0.007 0.000 2.928 306 H HA 0.022 4.593 4.556 0.025 0.000 0.338 306 H C 1.426 176.793 175.328 0.064 0.000 1.047 306 H CA 0.780 56.847 56.048 0.032 0.000 1.435 306 H CB 0.742 30.540 29.762 0.061 0.000 1.428 306 H HN 0.296 nan 8.280 nan 0.000 0.590 307 K N 3.061 123.526 120.400 0.108 0.000 2.160 307 K HA -0.142 4.196 4.320 0.030 0.000 0.206 307 K C 0.001 176.681 176.600 0.134 0.000 1.047 307 K CA 1.959 58.303 56.287 0.096 0.000 0.930 307 K CB 0.278 32.788 32.500 0.016 0.000 0.720 307 K HN 0.432 nan 8.250 nan 0.000 0.450 308 D N -0.068 120.461 120.400 0.214 0.000 2.424 308 D HA -0.007 4.651 4.640 0.030 0.000 0.220 308 D C -0.669 175.593 176.300 -0.064 0.000 1.150 308 D CA -0.369 53.649 54.000 0.030 0.000 0.831 308 D CB -0.167 40.620 40.800 -0.022 0.000 0.981 308 D HN 0.187 nan 8.370 nan 0.000 0.500 309 Y N 3.627 123.868 120.300 -0.098 0.000 2.721 309 Y HA 0.011 4.577 4.550 0.027 0.000 0.329 309 Y C -1.299 174.369 175.900 -0.386 0.000 1.211 309 Y CA -1.155 56.784 58.100 -0.268 0.000 1.512 309 Y CB 0.959 39.259 38.460 -0.267 0.000 1.249 309 Y HN -0.057 nan 8.280 nan 0.000 0.549 310 P HA -0.024 nan 4.420 nan 0.000 0.245 310 P C -0.003 176.849 177.300 -0.746 0.000 1.206 310 P CA 0.894 63.454 63.100 -0.900 0.000 0.781 310 P CB 0.197 31.285 31.700 -1.020 0.000 0.994 311 F N -1.499 117.974 119.950 -0.795 0.000 2.668 311 F HA 0.245 4.794 4.527 0.036 0.000 0.301 311 F C 1.994 177.753 175.800 -0.068 0.000 1.106 311 F CA -0.570 57.215 58.000 -0.359 0.000 1.289 311 F CB -0.844 37.970 39.000 -0.310 0.000 1.006 311 F HN -0.044 nan 8.300 nan 0.000 0.535 312 H N -0.236 118.954 119.070 0.200 0.000 2.403 312 H HA 0.062 4.635 4.556 0.028 0.000 0.298 312 H C 0.886 176.288 175.328 0.123 0.000 1.059 312 H CA 0.696 56.868 56.048 0.207 0.000 1.363 312 H CB 0.124 29.996 29.762 0.183 0.000 1.410 312 H HN 0.118 nan 8.280 nan 0.000 0.528 313 E N 1.341 121.649 120.200 0.179 0.000 2.398 313 E HA -0.057 4.311 4.350 0.030 0.000 0.263 313 E C 1.284 177.963 176.600 0.131 0.000 1.046 313 E CA 0.000 56.459 56.400 0.098 0.000 0.908 313 E CB 1.249 30.945 29.700 -0.007 0.000 0.963 313 E HN 0.431 nan 8.360 nan 0.000 0.431 314 E N 1.792 122.068 120.200 0.126 0.000 2.097 314 E HA -0.184 4.184 4.350 0.030 0.000 0.196 314 E C 0.196 176.970 176.600 0.290 0.000 1.000 314 E CA 1.368 57.888 56.400 0.201 0.000 0.804 314 E CB 0.146 29.994 29.700 0.247 0.000 0.740 314 E HN 0.387 nan 8.360 nan 0.000 0.454 315 F N 0.000 119.993 119.950 0.071 0.000 2.286 315 F HA 0.000 4.547 4.527 0.033 0.000 0.279 315 F CA 0.000 58.034 58.000 0.056 0.000 1.383 315 F CB 0.000 38.968 39.000 -0.053 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574