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 2ai0_1_M DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQSPLS LPVSLGDQAS IScRCSQSIV KSNGHTYLEW YLQKPGRSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLRI SRVEAEDLGV YYcFQGSHIP DATA SEQUENCE WTFGGGTKLE SKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHXXXTSPI VKSFNRN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.022 0.000 2.045 1 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 2 V N 1.467 121.365 119.914 -0.026 0.000 2.415 2 V HA 0.252 4.374 4.120 0.003 0.000 0.267 2 V C 0.258 176.345 176.094 -0.012 0.000 1.042 2 V CA -0.223 62.069 62.300 -0.015 0.000 1.000 2 V CB -0.134 31.679 31.823 -0.017 0.000 1.015 2 V HN 0.286 nan 8.190 nan 0.000 0.478 3 L N 6.312 127.540 121.223 0.008 0.000 2.289 3 L HA 0.551 4.893 4.340 0.003 0.000 0.285 3 L C -0.067 176.821 176.870 0.031 0.000 1.049 3 L CA -0.285 54.570 54.840 0.024 0.000 0.804 3 L CB 1.343 43.420 42.059 0.031 0.000 1.195 3 L HN 0.458 nan 8.230 nan 0.000 0.428 4 M N 2.840 122.466 119.600 0.042 0.000 2.125 4 M HA 0.347 4.829 4.480 0.003 0.000 0.321 4 M C -0.621 175.725 176.300 0.076 0.000 0.983 4 M CA -0.301 55.026 55.300 0.044 0.000 0.934 4 M CB 1.304 33.916 32.600 0.020 0.000 1.542 4 M HN 0.425 nan 8.290 nan 0.000 0.424 5 T N 3.354 117.956 114.554 0.080 0.000 2.779 5 T HA 0.508 4.860 4.350 0.003 0.000 0.280 5 T C -0.086 174.680 174.700 0.110 0.000 0.987 5 T CA -0.584 61.569 62.100 0.089 0.000 0.966 5 T CB 1.777 70.690 68.868 0.074 0.000 0.933 5 T HN 0.498 nan 8.240 nan 0.000 0.442 6 Q N 1.761 121.633 119.800 0.120 0.000 2.309 6 Q HA 0.679 5.020 4.340 0.003 0.000 0.264 6 Q C -0.704 175.370 176.000 0.123 0.000 1.008 6 Q CA -0.821 55.074 55.803 0.153 0.000 0.853 6 Q CB 1.878 30.721 28.738 0.175 0.000 1.314 6 Q HN 0.824 nan 8.270 nan 0.000 0.448 7 S N 1.329 117.108 115.700 0.132 0.000 2.548 7 S HA 0.679 5.151 4.470 0.003 0.000 0.276 7 S C -2.744 171.906 174.600 0.083 0.000 1.129 7 S CA -1.338 56.916 58.200 0.090 0.000 0.931 7 S CB 2.016 65.259 63.200 0.071 0.000 1.068 7 S HN 0.335 nan 8.310 nan 0.000 0.480 8 P HA 0.400 nan 4.420 nan 0.000 0.289 8 P C 0.430 177.758 177.300 0.047 0.000 1.299 8 P CA -0.766 62.360 63.100 0.042 0.000 0.766 8 P CB 0.843 32.558 31.700 0.025 0.000 1.226 9 L N -0.741 120.501 121.223 0.031 0.000 2.209 9 L HA 0.027 4.369 4.340 0.003 0.000 0.207 9 L C 1.108 177.992 176.870 0.022 0.000 1.094 9 L CA 1.328 56.183 54.840 0.025 0.000 0.790 9 L CB -0.152 41.913 42.059 0.010 0.000 0.932 9 L HN 0.516 nan 8.230 nan 0.000 0.447 10 S N -1.114 114.598 115.700 0.019 0.000 2.536 10 S HA 0.574 5.045 4.470 0.003 0.000 0.271 10 S C -1.151 173.469 174.600 0.034 0.000 1.134 10 S CA -0.761 57.458 58.200 0.030 0.000 0.897 10 S CB 2.181 65.391 63.200 0.015 0.000 1.094 10 S HN -0.057 nan 8.310 nan 0.000 0.473 11 L N 2.706 123.960 121.223 0.052 0.000 2.377 11 L HA 0.643 4.985 4.340 0.003 0.000 0.270 11 L C -2.955 173.957 176.870 0.070 0.000 0.991 11 L CA -1.833 53.034 54.840 0.044 0.000 0.851 11 L CB 1.522 43.593 42.059 0.019 0.000 1.218 11 L HN 0.473 nan 8.230 nan 0.000 0.420 12 P HA 0.365 nan 4.420 nan 0.000 0.276 12 P C -1.331 176.016 177.300 0.078 0.000 1.230 12 P CA -0.163 63.009 63.100 0.121 0.000 0.776 12 P CB 1.175 32.971 31.700 0.159 0.000 0.888 13 V N -0.063 119.892 119.914 0.069 0.000 2.925 13 V HA 0.526 4.647 4.120 0.003 0.000 0.311 13 V C -0.110 175.998 176.094 0.024 0.000 1.104 13 V CA -0.906 61.412 62.300 0.031 0.000 0.954 13 V CB 1.922 33.745 31.823 -0.000 0.000 1.022 13 V HN 0.287 nan 8.190 nan 0.000 0.427 14 S N 2.907 118.611 115.700 0.008 0.000 2.548 14 S HA 0.493 4.964 4.470 0.003 0.000 0.277 14 S C -0.087 174.501 174.600 -0.019 0.000 1.315 14 S CA -0.336 57.859 58.200 -0.008 0.000 1.050 14 S CB 0.545 63.739 63.200 -0.010 0.000 0.918 14 S HN 0.587 nan 8.310 nan 0.000 0.497 15 L N 3.564 124.772 121.223 -0.025 0.000 2.660 15 L HA 0.228 4.570 4.340 0.003 0.000 0.272 15 L C 1.495 178.346 176.870 -0.031 0.000 1.194 15 L CA 1.551 56.374 54.840 -0.027 0.000 0.945 15 L CB -0.640 41.402 42.059 -0.028 0.000 1.212 15 L HN 1.028 nan 8.230 nan 0.000 0.490 16 G N 1.901 110.677 108.800 -0.039 0.000 2.201 16 G HA2 -0.192 3.769 3.960 0.003 0.000 0.212 16 G HA3 -0.192 3.769 3.960 0.003 0.000 0.212 16 G C 0.206 175.077 174.900 -0.048 0.000 0.994 16 G CA -0.089 44.986 45.100 -0.043 0.000 0.644 16 G HN 0.525 nan 8.290 nan 0.000 0.508 17 D N 0.098 120.469 120.400 -0.048 0.000 2.437 17 D HA 0.538 5.180 4.640 0.003 0.000 0.259 17 D C 0.406 176.664 176.300 -0.070 0.000 1.118 17 D CA -0.285 53.685 54.000 -0.049 0.000 1.017 17 D CB 0.701 41.480 40.800 -0.034 0.000 1.120 17 D HN 0.288 nan 8.370 nan 0.000 0.541 18 Q N -0.177 119.580 119.800 -0.071 0.000 2.259 18 Q HA 0.583 4.925 4.340 0.003 0.000 0.249 18 Q C -1.314 174.629 176.000 -0.094 0.000 0.914 18 Q CA -0.637 55.109 55.803 -0.094 0.000 0.904 18 Q CB 1.160 29.846 28.738 -0.086 0.000 1.213 18 Q HN 0.488 nan 8.270 nan 0.000 0.428 19 A N 2.351 125.092 122.820 -0.131 0.000 2.350 19 A HA 0.725 5.046 4.320 0.003 0.000 0.324 19 A C -1.114 176.367 177.584 -0.172 0.000 1.118 19 A CA -0.539 51.415 52.037 -0.138 0.000 0.783 19 A CB 1.789 20.695 19.000 -0.158 0.000 1.236 19 A HN 0.655 nan 8.150 nan 0.000 0.457 20 S N 0.813 116.428 115.700 -0.142 0.000 2.538 20 S HA 0.727 5.198 4.470 0.003 0.000 0.288 20 S C -0.885 173.638 174.600 -0.128 0.000 1.108 20 S CA -0.264 57.847 58.200 -0.147 0.000 0.971 20 S CB 1.084 64.229 63.200 -0.092 0.000 1.041 20 S HN 0.553 nan 8.310 nan 0.000 0.483 21 I N 2.289 122.759 120.570 -0.167 0.000 2.512 21 I HA 0.339 4.511 4.170 0.003 0.000 0.287 21 I C -0.454 175.704 176.117 0.069 0.000 1.069 21 I CA -0.320 60.931 61.300 -0.082 0.000 1.056 21 I CB 2.205 40.097 38.000 -0.181 0.000 1.229 21 I HN 0.520 nan 8.210 nan 0.000 0.429 22 S N 4.029 119.844 115.700 0.193 0.000 2.608 22 S HA 0.594 5.066 4.470 0.003 0.000 0.291 22 S C -0.795 174.037 174.600 0.387 0.000 1.146 22 S CA -0.730 57.640 58.200 0.283 0.000 1.043 22 S CB 2.136 65.431 63.200 0.158 0.000 1.037 22 S HN 0.718 nan 8.310 nan 0.000 0.520 23 c N 2.581 121.420 118.600 0.398 0.000 2.432 23 c HA 0.682 5.253 4.570 0.003 0.000 0.334 23 c C -0.938 173.303 174.090 0.252 0.000 1.155 23 c CA -0.592 55.902 56.329 0.276 0.000 1.335 23 c CB 0.064 42.638 42.510 0.105 0.000 1.964 23 c HN 0.979 nan 8.230 nan 0.000 0.444 24 R N 3.674 124.277 120.500 0.171 0.000 2.346 24 R HA 0.651 4.993 4.340 0.003 0.000 0.311 24 R C -0.546 175.831 176.300 0.128 0.000 0.983 24 R CA -0.059 56.129 56.100 0.147 0.000 0.880 24 R CB 0.850 31.206 30.300 0.094 0.000 1.100 24 R HN 0.809 nan 8.270 nan 0.000 0.453 25 C N 1.159 120.551 119.300 0.153 0.000 2.370 25 C HA 0.237 4.699 4.460 0.003 0.000 0.354 25 C C 1.858 176.893 174.990 0.075 0.000 1.218 25 C CA -0.516 58.566 59.018 0.106 0.000 2.154 25 C CB 1.570 29.396 27.740 0.142 0.000 2.391 25 C HN 1.019 nan 8.230 nan 0.000 0.540 26 S N 0.902 116.632 115.700 0.051 0.000 2.461 26 S HA -0.026 4.445 4.470 0.003 0.000 0.228 26 S C 0.313 174.932 174.600 0.032 0.000 1.005 26 S CA 0.385 58.607 58.200 0.036 0.000 0.942 26 S CB -0.267 62.947 63.200 0.024 0.000 0.776 26 S HN 0.938 nan 8.310 nan 0.000 0.514 27 Q N 0.531 120.357 119.800 0.044 0.000 2.565 27 Q HA 0.580 4.922 4.340 0.003 0.000 0.294 27 Q C -1.077 174.974 176.000 0.085 0.000 1.005 27 Q CA -1.066 54.763 55.803 0.044 0.000 0.771 27 Q CB 0.980 29.727 28.738 0.015 0.000 1.486 27 Q HN 0.162 nan 8.270 nan 0.000 0.422 28 S N 0.361 116.115 115.700 0.090 0.000 2.573 28 S HA 0.303 4.775 4.470 0.003 0.000 0.277 28 S C 0.703 175.418 174.600 0.193 0.000 1.346 28 S CA -0.385 57.893 58.200 0.130 0.000 1.034 28 S CB -0.153 63.110 63.200 0.105 0.000 0.879 28 S HN 0.690 nan 8.310 nan 0.000 0.528 29 I N -1.227 119.425 120.570 0.137 0.000 3.283 29 I HA 0.415 4.586 4.170 0.003 0.000 0.342 29 I C -1.031 175.051 176.117 -0.059 0.000 1.510 29 I CA -0.900 60.385 61.300 -0.025 0.000 1.006 29 I CB 0.395 38.328 38.000 -0.112 0.000 1.596 29 I HN 0.263 nan 8.210 nan 0.000 0.509 30 V N 2.023 121.962 119.914 0.043 0.000 2.364 30 V HA 0.324 4.445 4.120 0.003 0.000 0.272 30 V C 0.688 176.809 176.094 0.045 0.000 1.036 30 V CA -0.492 61.829 62.300 0.034 0.000 0.880 30 V CB 0.981 32.833 31.823 0.049 0.000 0.991 30 V HN 0.384 nan 8.190 nan 0.000 0.460 31 K N 2.331 122.758 120.400 0.046 0.000 2.180 31 K HA 0.148 4.470 4.320 0.003 0.000 0.251 31 K C 1.512 178.157 176.600 0.075 0.000 1.014 31 K CA 0.373 56.714 56.287 0.089 0.000 0.913 31 K CB 0.686 33.304 32.500 0.197 0.000 1.008 31 K HN 0.811 nan 8.250 nan 0.000 0.490 32 S N 0.245 115.989 115.700 0.073 0.000 2.440 32 S HA -0.218 4.254 4.470 0.003 0.000 0.240 32 S C 1.233 175.845 174.600 0.020 0.000 1.014 32 S CA 1.777 60.002 58.200 0.043 0.000 0.980 32 S CB -0.721 62.504 63.200 0.041 0.000 0.775 32 S HN 0.790 nan 8.310 nan 0.000 0.499 33 N N 0.599 119.322 118.700 0.039 0.000 2.461 33 N HA 0.260 5.002 4.740 0.003 0.000 0.188 33 N C 1.278 176.632 175.510 -0.260 0.000 1.134 33 N CA 0.293 53.332 53.050 -0.017 0.000 0.878 33 N CB -0.142 38.428 38.487 0.139 0.000 0.972 33 N HN 0.541 nan 8.380 nan 0.000 0.456 34 G N 0.559 109.244 108.800 -0.193 0.000 2.179 34 G HA2 -0.254 3.708 3.960 0.003 0.000 0.260 34 G HA3 -0.254 3.708 3.960 0.003 0.000 0.260 34 G C -0.281 174.426 174.900 -0.322 0.000 0.977 34 G CA 0.154 45.097 45.100 -0.262 0.000 0.641 34 G HN 0.568 nan 8.290 nan 0.000 0.533 35 H N 0.249 119.305 119.070 -0.023 0.000 2.502 35 H HA 0.643 5.200 4.556 0.003 0.000 0.338 35 H C -0.268 174.891 175.328 -0.281 0.000 1.155 35 H CA 0.405 56.347 56.048 -0.177 0.000 1.237 35 H CB 1.484 31.085 29.762 -0.268 0.000 1.534 35 H HN 0.111 nan 8.280 nan 0.000 0.523 36 T N 2.622 117.019 114.554 -0.262 0.000 2.809 36 T HA 0.213 4.564 4.350 0.003 0.000 0.284 36 T C -0.260 174.206 174.700 -0.390 0.000 0.992 36 T CA -0.587 61.382 62.100 -0.219 0.000 0.957 36 T CB 0.121 68.970 68.868 -0.032 0.000 0.942 36 T HN 0.386 nan 8.240 nan 0.000 0.439 37 Y N 2.803 123.048 120.300 -0.092 0.000 2.827 37 Y HA 0.429 4.980 4.550 0.003 0.000 0.373 37 Y C 0.186 175.988 175.900 -0.165 0.000 1.198 37 Y CA -0.803 57.260 58.100 -0.061 0.000 1.589 37 Y CB 0.059 38.517 38.460 -0.004 0.000 1.682 37 Y HN 0.482 nan 8.280 nan 0.000 0.506 38 L N 1.905 123.001 121.223 -0.211 0.000 2.265 38 L HA 0.441 4.783 4.340 0.003 0.000 0.288 38 L C -0.666 176.095 176.870 -0.180 0.000 1.058 38 L CA -0.214 54.403 54.840 -0.371 0.000 0.809 38 L CB 0.626 42.181 42.059 -0.841 0.000 1.179 38 L HN 0.255 nan 8.230 nan 0.000 0.429 39 E N 3.481 123.618 120.200 -0.105 0.000 2.244 39 E HA 0.471 4.822 4.350 0.003 0.000 0.266 39 E C -1.799 174.671 176.600 -0.217 0.000 0.914 39 E CA -0.069 56.291 56.400 -0.067 0.000 0.794 39 E CB 1.279 30.966 29.700 -0.021 0.000 1.210 39 E HN 0.406 nan 8.360 nan 0.000 0.414 40 W N 1.499 122.762 121.300 -0.061 0.000 2.529 40 W HA 0.482 5.144 4.660 0.003 0.000 0.321 40 W C -0.811 175.625 176.519 -0.139 0.000 1.047 40 W CA -0.468 56.912 57.345 0.059 0.000 1.216 40 W CB 0.910 30.453 29.460 0.139 0.000 1.357 40 W HN 0.435 nan 8.180 nan 0.000 0.489 41 Y N 2.874 123.428 120.300 0.424 0.000 2.468 41 Y HA 0.587 5.139 4.550 0.003 0.000 0.342 41 Y C -0.368 175.666 175.900 0.224 0.000 1.021 41 Y CA -1.308 56.941 58.100 0.247 0.000 1.079 41 Y CB 1.603 40.175 38.460 0.186 0.000 1.226 41 Y HN 0.147 nan 8.280 nan 0.000 0.460 42 L N 3.105 124.427 121.223 0.165 0.000 2.313 42 L HA 0.473 4.815 4.340 0.003 0.000 0.283 42 L C -0.875 175.997 176.870 0.003 0.000 1.013 42 L CA -0.602 54.164 54.840 -0.122 0.000 0.816 42 L CB 1.640 43.474 42.059 -0.374 0.000 1.236 42 L HN 0.696 nan 8.230 nan 0.000 0.419 43 Q N 4.569 124.391 119.800 0.036 0.000 2.372 43 Q HA 0.368 4.709 4.340 0.003 0.000 0.259 43 Q C -0.980 175.021 176.000 0.002 0.000 0.993 43 Q CA -0.560 55.275 55.803 0.054 0.000 0.854 43 Q CB 0.914 29.745 28.738 0.155 0.000 1.231 43 Q HN 0.610 nan 8.270 nan 0.000 0.462 44 K N 4.019 124.412 120.400 -0.011 0.000 2.118 44 K HA 0.351 4.672 4.320 0.003 0.000 0.264 44 K C -2.389 174.220 176.600 0.015 0.000 1.000 44 K CA -1.873 54.412 56.287 -0.003 0.000 0.929 44 K CB 0.522 33.022 32.500 -0.000 0.000 1.021 44 K HN 0.430 nan 8.250 nan 0.000 0.463 45 P HA -0.128 nan 4.420 nan 0.000 0.257 45 P C 0.579 177.889 177.300 0.018 0.000 1.162 45 P CA 1.181 64.297 63.100 0.027 0.000 0.762 45 P CB 0.186 31.902 31.700 0.027 0.000 0.753 46 G N 2.360 111.170 108.800 0.017 0.000 2.205 46 G HA2 -0.262 3.700 3.960 0.003 0.000 0.261 46 G HA3 -0.262 3.700 3.960 0.003 0.000 0.261 46 G C 0.368 175.267 174.900 -0.001 0.000 0.980 46 G CA -0.183 44.922 45.100 0.008 0.000 0.632 46 G HN 0.572 nan 8.290 nan 0.000 0.533 47 R N -0.134 120.365 120.500 -0.002 0.000 2.943 47 R HA 0.700 5.041 4.340 0.003 0.000 0.246 47 R C -0.068 176.217 176.300 -0.024 0.000 1.201 47 R CA -0.311 55.782 56.100 -0.011 0.000 1.056 47 R CB 1.035 31.332 30.300 -0.005 0.000 1.243 47 R HN 0.180 nan 8.270 nan 0.000 0.498 48 S N 1.570 117.249 115.700 -0.035 0.000 2.632 48 S HA 0.303 4.775 4.470 0.003 0.000 0.271 48 S C -2.344 172.223 174.600 -0.053 0.000 1.260 48 S CA -1.137 57.025 58.200 -0.063 0.000 1.010 48 S CB 1.011 64.169 63.200 -0.069 0.000 0.965 48 S HN 0.327 nan 8.310 nan 0.000 0.534 49 P HA 0.125 nan 4.420 nan 0.000 0.265 49 P C -0.707 176.618 177.300 0.041 0.000 1.193 49 P CA -0.036 63.036 63.100 -0.047 0.000 0.765 49 P CB 0.172 31.726 31.700 -0.244 0.000 0.823 50 K N 2.996 123.471 120.400 0.125 0.000 2.316 50 K HA 0.522 4.844 4.320 0.003 0.000 0.251 50 K C -1.002 175.689 176.600 0.152 0.000 0.934 50 K CA -1.182 55.181 56.287 0.127 0.000 0.802 50 K CB 1.122 33.658 32.500 0.061 0.000 1.171 50 K HN 0.138 nan 8.250 nan 0.000 0.426 51 L N 4.745 125.974 121.223 0.010 0.000 2.410 51 L HA 0.139 4.481 4.340 0.003 0.000 0.273 51 L C -0.126 176.644 176.870 -0.167 0.000 1.144 51 L CA 0.320 54.939 54.840 -0.370 0.000 0.863 51 L CB 0.257 41.883 42.059 -0.721 0.000 1.140 51 L HN 0.963 nan 8.230 nan 0.000 0.463 52 L N 4.914 126.051 121.223 -0.143 0.000 2.435 52 L HA 0.297 4.639 4.340 0.003 0.000 0.195 52 L C -0.015 176.909 176.870 0.090 0.000 1.072 52 L CA -0.026 54.794 54.840 -0.032 0.000 0.833 52 L CB 0.139 42.135 42.059 -0.104 0.000 1.081 52 L HN 0.433 nan 8.230 nan 0.000 0.485 53 I N -0.015 120.620 120.570 0.109 0.000 2.509 53 I HA 0.278 4.449 4.170 0.003 0.000 0.293 53 I C -0.927 175.277 176.117 0.145 0.000 1.020 53 I CA -0.668 60.731 61.300 0.166 0.000 1.088 53 I CB 1.540 39.712 38.000 0.286 0.000 1.267 53 I HN 0.039 nan 8.210 nan 0.000 0.430 54 Y N 2.482 122.818 120.300 0.059 0.000 2.536 54 Y HA 0.569 5.121 4.550 0.003 0.000 0.347 54 Y C 0.297 176.223 175.900 0.042 0.000 1.000 54 Y CA -1.641 56.474 58.100 0.026 0.000 1.051 54 Y CB 1.115 39.590 38.460 0.025 0.000 1.259 54 Y HN 0.564 nan 8.280 nan 0.000 0.468 55 K N 2.596 123.058 120.400 0.103 0.000 3.311 55 K HA -0.236 4.085 4.320 0.003 0.000 0.270 55 K C 0.147 176.685 176.600 -0.103 0.000 0.927 55 K CA 1.039 57.281 56.287 -0.074 0.000 0.706 55 K CB -1.255 31.188 32.500 -0.095 0.000 1.418 55 K HN 0.873 nan 8.250 nan 0.000 0.459 56 V N -3.614 116.277 119.914 -0.039 0.000 0.466 56 V HA -0.445 3.677 4.120 0.003 0.000 0.092 56 V C 1.057 177.221 176.094 0.117 0.000 2.464 56 V CA 2.458 64.804 62.300 0.077 0.000 3.676 56 V CB -1.379 30.523 31.823 0.132 0.000 0.954 56 V HN 0.824 nan 8.190 nan 0.000 1.001 57 S N -1.082 114.614 115.700 -0.005 0.000 2.817 57 S HA 0.329 4.801 4.470 0.003 0.000 0.262 57 S C -0.089 174.450 174.600 -0.102 0.000 1.051 57 S CA 0.331 58.525 58.200 -0.010 0.000 1.185 57 S CB 0.168 63.371 63.200 0.005 0.000 1.152 57 S HN 0.761 nan 8.310 nan 0.000 0.653 58 N N 2.027 120.556 118.700 -0.285 0.000 2.426 58 N HA 0.412 5.154 4.740 0.003 0.000 0.275 58 N C -0.674 174.651 175.510 -0.308 0.000 1.019 58 N CA -0.559 52.229 53.050 -0.438 0.000 0.941 58 N CB 0.808 38.705 38.487 -0.984 0.000 1.123 58 N HN 0.177 nan 8.380 nan 0.000 0.486 59 R N 1.529 121.993 120.500 -0.060 0.000 2.389 59 R HA 0.170 4.512 4.340 0.003 0.000 0.295 59 R C -0.309 176.159 176.300 0.279 0.000 1.075 59 R CA -0.330 55.831 56.100 0.101 0.000 1.005 59 R CB 0.412 30.771 30.300 0.098 0.000 0.987 59 R HN 0.454 nan 8.270 nan 0.000 0.452 60 F N 1.016 121.080 119.950 0.190 0.000 2.399 60 F HA 0.065 4.593 4.527 0.003 0.000 0.313 60 F C 0.419 176.284 175.800 0.108 0.000 1.202 60 F CA -0.182 57.956 58.000 0.230 0.000 1.192 60 F CB 0.892 39.977 39.000 0.141 0.000 1.256 60 F HN 0.405 nan 8.300 nan 0.000 0.558 61 S N 2.087 117.234 115.700 -0.921 0.000 2.626 61 S HA 0.317 4.788 4.470 0.003 0.000 0.303 61 S C 0.938 175.369 174.600 -0.281 0.000 1.256 61 S CA 0.840 58.668 58.200 -0.620 0.000 1.069 61 S CB -0.373 62.320 63.200 -0.844 0.000 0.807 61 S HN 1.318 nan 8.310 nan 0.000 0.500 62 G N 1.908 110.632 108.800 -0.127 0.000 2.179 62 G HA2 -0.260 3.701 3.960 0.003 0.000 0.260 62 G HA3 -0.260 3.701 3.960 0.003 0.000 0.260 62 G C 0.142 175.050 174.900 0.013 0.000 0.977 62 G CA 0.010 45.087 45.100 -0.040 0.000 0.641 62 G HN 0.755 nan 8.290 nan 0.000 0.533 63 V N 3.708 123.638 119.914 0.027 0.000 2.455 63 V HA 0.387 4.508 4.120 0.003 0.000 0.273 63 V C -0.638 175.538 176.094 0.137 0.000 1.045 63 V CA -0.975 61.357 62.300 0.053 0.000 0.976 63 V CB 1.009 32.851 31.823 0.031 0.000 0.993 63 V HN 0.291 nan 8.190 nan 0.000 0.475 64 P HA 0.165 nan 4.420 nan 0.000 0.273 64 P C 0.258 177.711 177.300 0.255 0.000 1.250 64 P CA -0.320 62.918 63.100 0.231 0.000 0.793 64 P CB 0.923 32.771 31.700 0.247 0.000 1.011 65 D N -0.197 120.281 120.400 0.129 0.000 2.312 65 D HA -0.086 4.555 4.640 0.003 0.000 0.211 65 D C 1.849 178.168 176.300 0.032 0.000 0.964 65 D CA 0.725 54.772 54.000 0.078 0.000 0.877 65 D CB -0.086 40.735 40.800 0.034 0.000 0.924 65 D HN 0.505 nan 8.370 nan 0.000 0.515 66 R N 0.113 120.590 120.500 -0.039 0.000 2.285 66 R HA -0.041 4.301 4.340 0.003 0.000 0.213 66 R C 0.055 176.161 176.300 -0.323 0.000 1.068 66 R CA 0.359 56.327 56.100 -0.221 0.000 1.004 66 R CB -0.497 29.596 30.300 -0.346 0.000 0.873 66 R HN 0.005 nan 8.270 nan 0.000 0.467 67 F N 2.212 122.151 119.950 -0.017 0.000 2.391 67 F HA 0.298 4.826 4.527 0.003 0.000 0.359 67 F C 0.117 175.890 175.800 -0.045 0.000 1.122 67 F CA -0.684 57.294 58.000 -0.038 0.000 1.120 67 F CB 1.671 40.679 39.000 0.013 0.000 1.142 67 F HN 0.012 nan 8.300 nan 0.000 0.483 68 S N 1.384 117.120 115.700 0.060 0.000 2.547 68 S HA 0.895 5.366 4.470 0.003 0.000 0.281 68 S C -0.473 174.116 174.600 -0.018 0.000 1.118 68 S CA -0.941 57.273 58.200 0.024 0.000 0.947 68 S CB 1.721 64.919 63.200 -0.002 0.000 1.053 68 S HN 0.828 nan 8.310 nan 0.000 0.482 69 G N 0.820 109.636 108.800 0.027 0.000 2.432 69 G HA2 0.733 4.694 3.960 0.003 0.000 0.331 69 G HA3 0.733 4.694 3.960 0.003 0.000 0.331 69 G C -0.475 174.494 174.900 0.115 0.000 1.170 69 G CA -0.570 44.577 45.100 0.079 0.000 0.943 69 G HN 1.366 nan 8.290 nan 0.000 0.483 70 S N -0.732 115.071 115.700 0.172 0.000 2.776 70 S HA 0.971 5.442 4.470 0.003 0.000 0.292 70 S C 0.029 174.761 174.600 0.221 0.000 1.187 70 S CA -0.074 58.216 58.200 0.150 0.000 0.834 70 S CB 1.569 64.809 63.200 0.067 0.000 1.199 70 S HN 2.545 nan 8.310 nan 0.000 0.514 71 G N -0.238 108.616 108.800 0.091 0.000 2.371 71 G HA2 0.465 4.427 3.960 0.003 0.000 0.663 71 G HA3 0.465 4.427 3.960 0.003 0.000 0.663 71 G C -0.614 174.163 174.900 -0.204 0.000 1.311 71 G CA 0.070 45.111 45.100 -0.098 0.000 0.985 71 G HN 2.277 nan 8.290 nan 0.000 0.566 72 S N -1.736 113.653 115.700 -0.517 0.000 2.636 72 S HA 0.923 5.395 4.470 0.003 0.000 0.268 72 S C 1.278 175.597 174.600 -0.468 0.000 1.159 72 S CA 0.657 58.641 58.200 -0.361 0.000 0.815 72 S CB 1.193 64.312 63.200 -0.135 0.000 1.130 72 S HN 2.977 nan 8.310 nan 0.000 0.471 73 G N 1.547 110.239 108.800 -0.180 0.000 3.024 73 G HA2 -0.398 3.564 3.960 0.003 0.000 0.339 73 G HA3 -0.398 3.564 3.960 0.003 0.000 0.339 73 G C 0.888 175.761 174.900 -0.045 0.000 1.200 73 G CA 2.192 47.240 45.100 -0.086 0.000 0.968 73 G HN 2.288 nan 8.290 nan 0.000 0.593 74 T N -3.030 111.440 114.554 -0.140 0.000 3.058 74 T HA 0.436 4.787 4.350 0.003 0.000 0.278 74 T C -0.039 174.622 174.700 -0.066 0.000 0.974 74 T CA 0.993 63.107 62.100 0.023 0.000 0.893 74 T CB 0.879 69.773 68.868 0.044 0.000 1.138 74 T HN 0.566 nan 8.240 nan 0.000 0.529 75 D N 0.380 120.511 120.400 -0.448 0.000 2.502 75 D HA 0.545 5.187 4.640 0.003 0.000 0.249 75 D C -1.591 174.339 176.300 -0.617 0.000 1.092 75 D CA -0.393 53.425 54.000 -0.303 0.000 0.839 75 D CB 1.488 42.192 40.800 -0.160 0.000 1.264 75 D HN 0.170 nan 8.370 nan 0.000 0.511 76 F N 0.673 120.699 119.950 0.126 0.000 2.578 76 F HA 0.374 4.902 4.527 0.003 0.000 0.311 76 F C 0.278 176.291 175.800 0.355 0.000 1.094 76 F CA -0.615 57.511 58.000 0.210 0.000 0.923 76 F CB 2.528 41.640 39.000 0.187 0.000 1.230 76 F HN -0.058 nan 8.300 nan 0.000 0.450 77 T N 3.338 118.179 114.554 0.478 0.000 2.861 77 T HA 0.547 4.898 4.350 0.003 0.000 0.287 77 T C -1.512 173.208 174.700 0.034 0.000 1.003 77 T CA -0.509 61.748 62.100 0.262 0.000 0.977 77 T CB 1.847 70.769 68.868 0.091 0.000 0.996 77 T HN 0.461 nan 8.240 nan 0.000 0.448 78 L N 3.678 124.600 121.223 -0.502 0.000 2.287 78 L HA 0.701 5.042 4.340 0.003 0.000 0.287 78 L C -0.724 175.867 176.870 -0.464 0.000 1.022 78 L CA -0.382 53.967 54.840 -0.818 0.000 0.814 78 L CB 0.607 41.621 42.059 -1.742 0.000 1.217 78 L HN 0.462 nan 8.230 nan 0.000 0.420 79 R N 5.777 126.104 120.500 -0.288 0.000 2.295 79 R HA 0.605 4.947 4.340 0.003 0.000 0.324 79 R C -1.040 175.115 176.300 -0.242 0.000 0.968 79 R CA -0.273 55.692 56.100 -0.225 0.000 0.837 79 R CB 1.170 31.384 30.300 -0.143 0.000 1.133 79 R HN 0.599 nan 8.270 nan 0.000 0.450 80 I N 2.071 122.465 120.570 -0.294 0.000 2.330 80 I HA 0.268 4.440 4.170 0.003 0.000 0.286 80 I C -0.157 175.779 176.117 -0.302 0.000 1.025 80 I CA -0.355 60.711 61.300 -0.390 0.000 1.197 80 I CB 1.550 39.281 38.000 -0.448 0.000 1.358 80 I HN 0.545 nan 8.210 nan 0.000 0.467 81 S N 4.952 120.482 115.700 -0.284 0.000 2.632 81 S HA 0.368 4.840 4.470 0.003 0.000 0.267 81 S C 0.608 175.089 174.600 -0.198 0.000 1.276 81 S CA -0.772 57.311 58.200 -0.196 0.000 0.998 81 S CB 0.601 63.712 63.200 -0.149 0.000 0.953 81 S HN 0.663 nan 8.310 nan 0.000 0.547 82 R N -0.614 119.806 120.500 -0.132 0.000 3.301 82 R HA -0.146 4.196 4.340 0.003 0.000 0.249 82 R C -0.558 175.672 176.300 -0.116 0.000 0.964 82 R CA -0.081 55.956 56.100 -0.105 0.000 0.653 82 R CB -2.334 27.913 30.300 -0.089 0.000 1.043 82 R HN 0.353 nan 8.270 nan 0.000 0.454 83 V N 1.259 121.100 119.914 -0.121 0.000 2.752 83 V HA -0.133 3.989 4.120 0.003 0.000 0.306 83 V C 1.276 177.340 176.094 -0.051 0.000 1.099 83 V CA 1.041 63.278 62.300 -0.105 0.000 1.240 83 V CB 0.518 32.295 31.823 -0.077 0.000 0.887 83 V HN 0.287 nan 8.190 nan 0.000 0.499 84 E N 2.660 122.849 120.200 -0.020 0.000 2.264 84 E HA 0.590 4.941 4.350 0.003 0.000 0.260 84 E C 1.024 177.643 176.600 0.032 0.000 0.961 84 E CA -0.307 56.098 56.400 0.009 0.000 0.834 84 E CB 1.510 31.224 29.700 0.024 0.000 1.230 84 E HN 0.613 nan 8.360 nan 0.000 0.412 85 A N 1.380 124.213 122.820 0.022 0.000 1.940 85 A HA -0.273 4.049 4.320 0.003 0.000 0.219 85 A C 1.928 179.540 177.584 0.047 0.000 1.176 85 A CA 2.274 54.325 52.037 0.023 0.000 0.631 85 A CB -0.800 18.203 19.000 0.005 0.000 0.814 85 A HN 0.777 nan 8.150 nan 0.000 0.446 86 E N -0.329 119.907 120.200 0.060 0.000 2.347 86 E HA -0.153 4.199 4.350 0.003 0.000 0.196 86 E C 0.512 177.186 176.600 0.123 0.000 1.008 86 E CA 1.132 57.578 56.400 0.077 0.000 0.852 86 E CB -0.276 29.470 29.700 0.076 0.000 0.783 86 E HN 0.461 nan 8.360 nan 0.000 0.505 87 D N 0.914 121.414 120.400 0.165 0.000 2.363 87 D HA 0.045 4.686 4.640 0.003 0.000 0.220 87 D C 0.305 176.768 176.300 0.271 0.000 0.994 87 D CA 0.355 54.525 54.000 0.284 0.000 0.890 87 D CB 0.002 40.976 40.800 0.290 0.000 0.906 87 D HN 0.277 nan 8.370 nan 0.000 0.530 88 L N 0.324 121.647 121.223 0.166 0.000 2.416 88 L HA 0.471 4.812 4.340 0.003 0.000 0.272 88 L C 1.224 178.154 176.870 0.100 0.000 1.161 88 L CA 0.003 54.933 54.840 0.151 0.000 0.845 88 L CB 0.953 43.070 42.059 0.096 0.000 1.119 88 L HN 0.049 nan 8.230 nan 0.000 0.464 89 G N 1.989 110.853 108.800 0.106 0.000 2.351 89 G HA2 0.243 4.205 3.960 0.003 0.000 0.279 89 G HA3 0.243 4.205 3.960 0.003 0.000 0.279 89 G C -1.719 173.203 174.900 0.037 0.000 1.297 89 G CA -0.775 44.343 45.100 0.031 0.000 0.886 89 G HN 0.303 nan 8.290 nan 0.000 0.493 90 V N 0.715 120.615 119.914 -0.023 0.000 2.394 90 V HA 0.577 4.698 4.120 0.003 0.000 0.282 90 V C -0.964 175.069 176.094 -0.103 0.000 1.031 90 V CA -0.583 61.694 62.300 -0.038 0.000 0.881 90 V CB 0.910 32.678 31.823 -0.092 0.000 0.982 90 V HN 0.542 nan 8.190 nan 0.000 0.451 91 Y N 3.978 124.285 120.300 0.012 0.000 2.330 91 Y HA 0.606 5.157 4.550 0.003 0.000 0.336 91 Y C -0.368 175.605 175.900 0.123 0.000 1.036 91 Y CA -0.463 57.754 58.100 0.196 0.000 1.125 91 Y CB 1.260 39.866 38.460 0.244 0.000 1.194 91 Y HN 0.540 nan 8.280 nan 0.000 0.469 92 Y N 1.937 122.556 120.300 0.532 0.000 2.364 92 Y HA 0.479 5.030 4.550 0.003 0.000 0.340 92 Y C 0.289 176.430 175.900 0.401 0.000 0.975 92 Y CA -1.371 56.998 58.100 0.448 0.000 1.089 92 Y CB 1.135 39.842 38.460 0.411 0.000 1.192 92 Y HN 0.731 nan 8.280 nan 0.000 0.454 93 c N 1.494 120.206 118.600 0.187 0.000 2.422 93 c HA 0.802 5.374 4.570 0.003 0.000 0.364 93 c C -0.583 173.541 174.090 0.057 0.000 1.251 93 c CA -1.074 55.034 56.329 -0.367 0.000 2.441 93 c CB 0.374 42.316 42.510 -0.946 0.000 2.393 93 c HN 0.820 nan 8.230 nan 0.000 0.606 94 F N 1.823 121.598 119.950 -0.291 0.000 2.622 94 F HA 0.537 5.065 4.527 0.003 0.000 0.318 94 F C -1.092 174.535 175.800 -0.289 0.000 1.135 94 F CA -0.404 57.421 58.000 -0.292 0.000 1.015 94 F CB 1.420 40.274 39.000 -0.243 0.000 1.275 94 F HN 0.880 nan 8.300 nan 0.000 0.457 95 Q N 3.801 122.957 119.800 -1.073 0.000 2.312 95 Q HA 0.704 5.046 4.340 0.003 0.000 0.263 95 Q C -0.499 174.820 176.000 -1.135 0.000 0.995 95 Q CA -0.555 54.732 55.803 -0.861 0.000 0.853 95 Q CB 1.943 30.376 28.738 -0.508 0.000 1.300 95 Q HN 0.860 nan 8.270 nan 0.000 0.448 96 G N 1.235 109.730 108.800 -0.508 0.000 3.863 96 G HA2 0.143 4.105 3.960 0.003 0.000 0.290 96 G HA3 0.143 4.105 3.960 0.003 0.000 0.290 96 G C 0.239 175.009 174.900 -0.216 0.000 1.018 96 G CA -0.185 44.859 45.100 -0.093 0.000 0.824 96 G HN 0.583 nan 8.290 nan 0.000 0.507 97 S N 0.331 115.839 115.700 -0.319 0.000 2.425 97 S HA 0.093 4.565 4.470 0.003 0.000 0.225 97 S C 0.450 174.651 174.600 -0.666 0.000 1.024 97 S CA 0.435 58.382 58.200 -0.422 0.000 0.951 97 S CB 0.033 62.925 63.200 -0.514 0.000 0.796 97 S HN 0.472 nan 8.310 nan 0.000 0.498 98 H N -0.169 118.695 119.070 -0.342 0.000 2.744 98 H HA 0.382 4.940 4.556 0.003 0.000 0.339 98 H C -0.670 174.320 175.328 -0.562 0.000 1.004 98 H CA -0.926 54.900 56.048 -0.370 0.000 1.257 98 H CB 0.550 30.174 29.762 -0.231 0.000 1.552 98 H HN 0.087 nan 8.280 nan 0.000 0.522 99 I N 5.363 125.594 120.570 -0.565 0.000 2.683 99 I HA 0.001 4.173 4.170 0.003 0.000 0.286 99 I C -1.393 174.544 176.117 -0.300 0.000 1.175 99 I CA -1.113 59.771 61.300 -0.693 0.000 1.429 99 I CB 0.154 37.757 38.000 -0.663 0.000 1.371 99 I HN 0.321 nan 8.210 nan 0.000 0.569 100 P HA 0.013 nan 4.420 nan 0.000 0.276 100 P C -0.677 176.535 177.300 -0.145 0.000 1.230 100 P CA -0.425 62.609 63.100 -0.110 0.000 0.776 100 P CB 0.446 32.176 31.700 0.050 0.000 0.888 101 W N 2.457 123.723 121.300 -0.057 0.000 2.385 101 W HA 0.082 4.744 4.660 0.003 0.000 0.336 101 W C 0.578 177.011 176.519 -0.144 0.000 1.351 101 W CA 0.410 57.650 57.345 -0.174 0.000 1.295 101 W CB -0.045 29.439 29.460 0.040 0.000 1.239 101 W HN 0.343 nan 8.180 nan 0.000 0.565 102 T N 0.773 115.206 114.554 -0.203 0.000 2.900 102 T HA 0.682 5.034 4.350 0.003 0.000 0.295 102 T C -0.924 173.669 174.700 -0.178 0.000 1.044 102 T CA -0.798 61.268 62.100 -0.058 0.000 0.995 102 T CB 1.715 70.556 68.868 -0.046 0.000 1.072 102 T HN 0.082 nan 8.240 nan 0.000 0.473 103 F N 0.537 120.573 119.950 0.143 0.000 2.483 103 F HA 0.699 5.228 4.527 0.003 0.000 0.329 103 F C 1.290 177.179 175.800 0.148 0.000 1.064 103 F CA -0.465 57.658 58.000 0.206 0.000 0.986 103 F CB 1.489 40.596 39.000 0.179 0.000 1.218 103 F HN 0.989 nan 8.300 nan 0.000 0.484 104 G N 0.021 109.046 108.800 0.376 0.000 2.599 104 G HA2 0.381 4.343 3.960 0.003 0.000 0.264 104 G HA3 0.381 4.343 3.960 0.003 0.000 0.264 104 G C 0.949 176.069 174.900 0.367 0.000 1.200 104 G CA -0.256 45.013 45.100 0.280 0.000 0.896 104 G HN 0.916 nan 8.290 nan 0.000 0.536 105 G N -1.217 107.724 108.800 0.236 0.000 2.534 105 G HA2 0.445 4.407 3.960 0.003 0.000 0.217 105 G HA3 0.445 4.407 3.960 0.003 0.000 0.217 105 G C 0.990 175.955 174.900 0.109 0.000 1.128 105 G CA 0.987 46.206 45.100 0.197 0.000 0.784 105 G HN 2.010 nan 8.290 nan 0.000 0.542 106 G N -1.893 106.898 108.800 -0.014 0.000 2.788 106 G HA2 0.184 4.146 3.960 0.003 0.000 0.686 106 G HA3 0.184 4.146 3.960 0.003 0.000 0.686 106 G C -0.601 174.230 174.900 -0.115 0.000 1.147 106 G CA -0.379 44.488 45.100 -0.389 0.000 0.755 106 G HN 0.594 nan 8.290 nan 0.000 0.634 107 T N 3.002 117.532 114.554 -0.040 0.000 2.812 107 T HA 0.528 4.879 4.350 0.003 0.000 0.282 107 T C 0.192 174.947 174.700 0.091 0.000 0.990 107 T CA -0.725 61.411 62.100 0.060 0.000 0.960 107 T CB 1.451 70.394 68.868 0.126 0.000 0.948 107 T HN 0.593 nan 8.240 nan 0.000 0.438 108 K N 2.645 123.087 120.400 0.070 0.000 2.285 108 K HA 0.343 4.665 4.320 0.003 0.000 0.286 108 K C -0.572 176.115 176.600 0.144 0.000 1.072 108 K CA -0.798 55.553 56.287 0.105 0.000 0.913 108 K CB 1.030 33.576 32.500 0.078 0.000 1.067 108 K HN 0.298 nan 8.250 nan 0.000 0.479 109 L N 3.749 125.101 121.223 0.215 0.000 2.281 109 L HA 0.149 4.491 4.340 0.003 0.000 0.285 109 L C -0.479 176.490 176.870 0.164 0.000 1.074 109 L CA 0.534 55.491 54.840 0.194 0.000 0.817 109 L CB 0.508 42.743 42.059 0.294 0.000 1.168 109 L HN 0.580 nan 8.230 nan 0.000 0.434 110 E N 1.863 122.149 120.200 0.144 0.000 2.336 110 E HA 0.569 4.921 4.350 0.003 0.000 0.267 110 E C -1.074 175.607 176.600 0.136 0.000 0.906 110 E CA -0.832 55.666 56.400 0.164 0.000 0.781 110 E CB 1.804 31.652 29.700 0.247 0.000 1.261 110 E HN 0.607 nan 8.360 nan 0.000 0.436 111 S N 0.962 116.728 115.700 0.109 0.000 2.565 111 S HA 0.463 4.934 4.470 0.003 0.000 0.290 111 S C -0.237 174.394 174.600 0.052 0.000 1.150 111 S CA -0.986 57.245 58.200 0.051 0.000 1.058 111 S CB 1.186 64.377 63.200 -0.015 0.000 1.032 111 S HN 0.327 nan 8.310 nan 0.000 0.510 112 K N 1.164 121.573 120.400 0.015 0.000 2.126 112 K HA 0.581 4.903 4.320 0.003 0.000 0.257 112 K C 0.177 176.593 176.600 -0.306 0.000 1.007 112 K CA -0.625 55.635 56.287 -0.044 0.000 0.928 112 K CB 0.718 33.251 32.500 0.055 0.000 1.013 112 K HN 0.878 nan 8.250 nan 0.000 0.473 113 R N -0.856 119.301 120.500 -0.573 0.000 2.747 113 R HA 0.568 4.909 4.340 0.003 0.000 0.272 113 R C -1.477 174.665 176.300 -0.263 0.000 1.032 113 R CA -1.094 54.736 56.100 -0.450 0.000 0.896 113 R CB 0.595 30.570 30.300 -0.543 0.000 1.253 113 R HN 0.542 nan 8.270 nan 0.000 0.461 114 A N 0.851 123.599 122.820 -0.120 0.000 2.483 114 A HA 0.166 4.488 4.320 0.003 0.000 0.238 114 A C -0.375 177.264 177.584 0.091 0.000 1.070 114 A CA -0.023 52.015 52.037 0.001 0.000 0.770 114 A CB -0.121 18.880 19.000 0.000 0.000 1.008 114 A HN 0.651 nan 8.150 nan 0.000 0.497 115 D N 0.226 120.720 120.400 0.156 0.000 2.423 115 D HA 0.409 5.051 4.640 0.003 0.000 0.238 115 D C 0.044 176.449 176.300 0.175 0.000 1.142 115 D CA 1.471 55.603 54.000 0.220 0.000 0.884 115 D CB 1.017 41.910 40.800 0.155 0.000 1.199 115 D HN 0.729 nan 8.370 nan 0.000 0.438 116 A N 1.046 124.000 122.820 0.223 0.000 2.466 116 A HA 0.566 4.887 4.320 0.003 0.000 0.284 116 A C -0.331 177.380 177.584 0.213 0.000 1.049 116 A CA -0.684 51.466 52.037 0.187 0.000 0.760 116 A CB 1.220 20.331 19.000 0.185 0.000 1.274 116 A HN 0.544 nan 8.150 nan 0.000 0.412 117 A N 4.568 127.475 122.820 0.145 0.000 2.511 117 A HA 0.604 4.926 4.320 0.003 0.000 0.242 117 A C -1.919 175.769 177.584 0.174 0.000 1.069 117 A CA -0.794 51.319 52.037 0.127 0.000 0.763 117 A CB -0.509 18.532 19.000 0.068 0.000 1.001 117 A HN 0.611 nan 8.150 nan 0.000 0.498 118 P HA 0.106 nan 4.420 nan 0.000 0.269 118 P C -0.342 177.047 177.300 0.148 0.000 1.215 118 P CA 0.152 63.396 63.100 0.240 0.000 0.780 118 P CB 0.294 32.068 31.700 0.122 0.000 0.898 119 T N 1.841 116.495 114.554 0.166 0.000 2.728 119 T HA 0.283 4.635 4.350 0.003 0.000 0.296 119 T C 0.161 174.937 174.700 0.126 0.000 0.940 119 T CA -0.290 61.882 62.100 0.119 0.000 1.013 119 T CB 0.168 69.103 68.868 0.111 0.000 0.912 119 T HN 0.081 nan 8.240 nan 0.000 0.484 120 V N 3.801 123.759 119.914 0.074 0.000 2.398 120 V HA 0.523 4.645 4.120 0.003 0.000 0.286 120 V C 0.092 176.202 176.094 0.027 0.000 1.026 120 V CA -0.621 61.707 62.300 0.047 0.000 0.868 120 V CB 1.637 33.447 31.823 -0.022 0.000 0.982 120 V HN 0.911 nan 8.190 nan 0.000 0.443 121 S N 5.354 121.083 115.700 0.048 0.000 2.594 121 S HA 0.639 5.111 4.470 0.003 0.000 0.296 121 S C -0.579 173.866 174.600 -0.258 0.000 1.124 121 S CA -0.364 57.779 58.200 -0.095 0.000 1.011 121 S CB 1.692 64.944 63.200 0.087 0.000 1.016 121 S HN 0.679 nan 8.310 nan 0.000 0.485 122 I N 3.142 123.468 120.570 -0.408 0.000 2.460 122 I HA 0.655 4.827 4.170 0.003 0.000 0.298 122 I C -1.776 173.978 176.117 -0.605 0.000 0.989 122 I CA -1.067 60.080 61.300 -0.256 0.000 1.173 122 I CB 0.878 38.928 38.000 0.082 0.000 1.338 122 I HN 0.553 nan 8.210 nan 0.000 0.456 123 F N 6.696 126.669 119.950 0.039 0.000 2.539 123 F HA 0.511 5.039 4.527 0.002 0.000 0.318 123 F C -2.305 173.319 175.800 -0.294 0.000 1.135 123 F CA -2.106 55.807 58.000 -0.145 0.000 0.915 123 F CB 1.429 40.364 39.000 -0.110 0.000 1.176 123 F HN 0.270 nan 8.300 nan 0.000 0.440 124 P HA 0.218 nan 4.420 nan 0.000 0.272 124 P C -2.603 174.509 177.300 -0.313 0.000 1.240 124 P CA -1.342 61.355 63.100 -0.672 0.000 0.791 124 P CB -0.031 31.156 31.700 -0.855 0.000 0.978 125 P HA -0.010 nan 4.420 nan 0.000 0.265 125 P C 0.064 177.217 177.300 -0.245 0.000 1.187 125 P CA 0.336 63.208 63.100 -0.379 0.000 0.766 125 P CB 0.019 31.320 31.700 -0.665 0.000 0.820 126 S N 0.965 116.562 115.700 -0.172 0.000 2.584 126 S HA 0.064 4.535 4.470 0.003 0.000 0.270 126 S C 1.517 176.059 174.600 -0.096 0.000 1.346 126 S CA 0.238 58.370 58.200 -0.114 0.000 1.018 126 S CB 0.371 63.517 63.200 -0.091 0.000 0.899 126 S HN 0.502 nan 8.310 nan 0.000 0.542 127 S N 1.272 116.936 115.700 -0.060 0.000 2.399 127 S HA -0.168 4.304 4.470 0.003 0.000 0.231 127 S C 1.356 175.933 174.600 -0.039 0.000 1.022 127 S CA 1.171 59.349 58.200 -0.038 0.000 0.983 127 S CB -0.805 62.384 63.200 -0.018 0.000 0.803 127 S HN 0.810 nan 8.310 nan 0.000 0.480 128 E N 1.525 121.699 120.200 -0.043 0.000 2.058 128 E HA -0.175 4.176 4.350 0.003 0.000 0.194 128 E C 2.279 178.852 176.600 -0.046 0.000 0.997 128 E CA 1.571 57.947 56.400 -0.039 0.000 0.801 128 E CB -0.384 29.293 29.700 -0.039 0.000 0.746 128 E HN 0.761 nan 8.360 nan 0.000 0.450 129 Q N 0.259 120.019 119.800 -0.066 0.000 2.084 129 Q HA -0.146 4.195 4.340 0.003 0.000 0.202 129 Q C 2.124 178.084 176.000 -0.067 0.000 0.978 129 Q CA 1.031 56.790 55.803 -0.073 0.000 0.844 129 Q CB -0.067 28.610 28.738 -0.102 0.000 0.898 129 Q HN 0.302 nan 8.270 nan 0.000 0.426 130 L N 0.506 121.686 121.223 -0.072 0.000 2.079 130 L HA -0.188 4.154 4.340 0.003 0.000 0.210 130 L C 2.675 179.533 176.870 -0.019 0.000 1.081 130 L CA 1.686 56.499 54.840 -0.046 0.000 0.752 130 L CB -0.927 41.114 42.059 -0.030 0.000 0.896 130 L HN 0.447 nan 8.230 nan 0.000 0.433 131 T N -3.834 110.709 114.554 -0.019 0.000 2.977 131 T HA -0.135 4.217 4.350 0.003 0.000 0.271 131 T C 1.773 176.466 174.700 -0.012 0.000 1.105 131 T CA 1.183 63.276 62.100 -0.011 0.000 1.116 131 T CB -0.323 68.539 68.868 -0.011 0.000 0.878 131 T HN 0.442 nan 8.240 nan 0.000 0.509 132 S N -0.116 115.573 115.700 -0.019 0.000 2.556 132 S HA 0.481 4.952 4.470 0.003 0.000 0.216 132 S C 1.826 176.417 174.600 -0.014 0.000 0.970 132 S CA 0.395 58.585 58.200 -0.017 0.000 0.912 132 S CB -0.373 62.813 63.200 -0.023 0.000 0.790 132 S HN 1.241 nan 8.310 nan 0.000 0.504 133 G N -0.044 108.749 108.800 -0.012 0.000 2.157 133 G HA2 -0.062 3.899 3.960 0.003 0.000 0.239 133 G HA3 -0.062 3.899 3.960 0.003 0.000 0.239 133 G C 0.349 175.243 174.900 -0.009 0.000 0.982 133 G CA -0.192 44.906 45.100 -0.003 0.000 0.650 133 G HN 1.128 nan 8.290 nan 0.000 0.527 134 G N -0.970 107.812 108.800 -0.031 0.000 2.471 134 G HA2 0.880 4.841 3.960 0.003 0.000 0.332 134 G HA3 0.880 4.841 3.960 0.003 0.000 0.332 134 G C -0.308 174.538 174.900 -0.091 0.000 1.176 134 G CA -0.138 44.934 45.100 -0.048 0.000 0.949 134 G HN 1.702 nan 8.290 nan 0.000 0.488 135 A N 0.450 123.197 122.820 -0.122 0.000 2.611 135 A HA 0.639 4.961 4.320 0.003 0.000 0.282 135 A C -0.337 177.106 177.584 -0.235 0.000 1.114 135 A CA -0.444 51.448 52.037 -0.242 0.000 0.800 135 A CB 0.879 19.689 19.000 -0.316 0.000 1.325 135 A HN 0.692 nan 8.150 nan 0.000 0.411 136 S N 1.092 116.656 115.700 -0.227 0.000 2.438 136 S HA 0.521 4.992 4.470 0.003 0.000 0.293 136 S C 0.059 174.532 174.600 -0.211 0.000 1.141 136 S CA -0.457 57.624 58.200 -0.198 0.000 1.080 136 S CB 1.283 64.395 63.200 -0.148 0.000 0.978 136 S HN 0.637 nan 8.310 nan 0.000 0.479 137 V N 4.463 124.247 119.914 -0.217 0.000 2.370 137 V HA 0.409 4.530 4.120 0.003 0.000 0.279 137 V C -0.064 176.014 176.094 -0.027 0.000 1.029 137 V CA -0.613 61.631 62.300 -0.094 0.000 0.870 137 V CB 1.135 32.923 31.823 -0.059 0.000 0.984 137 V HN 0.641 nan 8.190 nan 0.000 0.451 138 V N 4.043 124.039 119.914 0.137 0.000 2.513 138 V HA 0.491 4.612 4.120 0.003 0.000 0.299 138 V C -0.203 176.031 176.094 0.233 0.000 1.035 138 V CA -0.482 61.878 62.300 0.101 0.000 0.889 138 V CB 1.866 33.596 31.823 -0.154 0.000 0.988 138 V HN 1.005 nan 8.190 nan 0.000 0.440 139 c N 6.027 124.702 118.600 0.125 0.000 2.397 139 c HA 0.727 5.298 4.570 0.003 0.000 0.325 139 c C -0.894 173.112 174.090 -0.140 0.000 1.201 139 c CA -0.691 55.638 56.329 0.001 0.000 1.377 139 c CB -0.077 42.369 42.510 -0.107 0.000 2.038 139 c HN 0.672 nan 8.230 nan 0.000 0.457 140 F N 5.951 126.030 119.950 0.214 0.000 2.410 140 F HA 0.651 5.179 4.527 0.003 0.000 0.349 140 F C -0.002 175.862 175.800 0.106 0.000 1.117 140 F CA -0.850 57.249 58.000 0.165 0.000 1.104 140 F CB 1.249 40.383 39.000 0.224 0.000 1.122 140 F HN 0.289 nan 8.300 nan 0.000 0.483 141 L N 4.899 126.303 121.223 0.301 0.000 2.337 141 L HA 0.419 4.761 4.340 0.003 0.000 0.269 141 L C -0.615 176.513 176.870 0.431 0.000 1.018 141 L CA -0.292 54.691 54.840 0.238 0.000 0.876 141 L CB 0.452 42.540 42.059 0.049 0.000 1.236 141 L HN 0.425 nan 8.230 nan 0.000 0.436 142 N N 1.942 120.857 118.700 0.359 0.000 2.361 142 N HA 0.373 5.115 4.740 0.003 0.000 0.302 142 N C -0.285 175.383 175.510 0.263 0.000 1.074 142 N CA -0.818 52.403 53.050 0.286 0.000 0.850 142 N CB 1.355 39.938 38.487 0.159 0.000 1.228 142 N HN 0.369 nan 8.380 nan 0.000 0.491 143 N N -0.125 118.651 118.700 0.127 0.000 2.727 143 N HA -0.209 4.533 4.740 0.003 0.000 0.251 143 N C -1.285 174.321 175.510 0.160 0.000 1.040 143 N CA 0.639 53.725 53.050 0.060 0.000 0.712 143 N CB -1.530 36.992 38.487 0.057 0.000 0.912 143 N HN 0.480 nan 8.380 nan 0.000 0.545 144 F N -1.828 118.242 119.950 0.200 0.000 2.483 144 F HA 0.832 5.361 4.527 0.003 0.000 0.329 144 F C -0.164 175.849 175.800 0.355 0.000 1.064 144 F CA -1.397 56.736 58.000 0.223 0.000 0.986 144 F CB 1.187 40.294 39.000 0.178 0.000 1.218 144 F HN 0.031 nan 8.300 nan 0.000 0.484 145 Y N 1.416 121.947 120.300 0.386 0.000 2.482 145 Y HA 0.544 5.096 4.550 0.003 0.000 0.334 145 Y C -2.921 173.156 175.900 0.294 0.000 1.091 145 Y CA -2.407 55.898 58.100 0.341 0.000 1.027 145 Y CB 2.295 40.878 38.460 0.205 0.000 1.306 145 Y HN 0.472 nan 8.280 nan 0.000 0.446 146 P HA 0.141 nan 4.420 nan 0.000 0.274 146 P C -0.061 177.107 177.300 -0.221 0.000 1.260 146 P CA -0.150 62.449 63.100 -0.834 0.000 0.793 146 P CB 0.898 32.280 31.700 -0.531 0.000 1.048 147 K N 1.074 121.166 120.400 -0.513 0.000 2.057 147 K HA -0.152 4.170 4.320 0.003 0.000 0.207 147 K C -0.268 176.295 176.600 -0.062 0.000 1.049 147 K CA 1.585 57.497 56.287 -0.625 0.000 0.931 147 K CB -1.284 30.453 32.500 -1.272 0.000 0.714 147 K HN 0.605 nan 8.250 nan 0.000 0.440 148 D N 0.953 121.275 120.400 -0.130 0.000 2.317 148 D HA 0.349 4.991 4.640 0.003 0.000 0.252 148 D C 0.134 176.422 176.300 -0.019 0.000 1.174 148 D CA -0.393 53.565 54.000 -0.071 0.000 0.866 148 D CB 0.468 41.195 40.800 -0.122 0.000 1.127 148 D HN 0.387 nan 8.370 nan 0.000 0.467 149 I N -1.697 118.861 120.570 -0.021 0.000 2.913 149 I HA 0.460 4.631 4.170 0.003 0.000 0.302 149 I C -1.328 174.766 176.117 -0.039 0.000 1.246 149 I CA -1.342 59.906 61.300 -0.087 0.000 1.010 149 I CB 2.138 39.953 38.000 -0.309 0.000 1.259 149 I HN 0.113 nan 8.210 nan 0.000 0.434 150 N N 3.022 121.696 118.700 -0.044 0.000 2.426 150 N HA 0.403 5.145 4.740 0.003 0.000 0.275 150 N C -0.946 174.523 175.510 -0.067 0.000 1.019 150 N CA -0.437 52.598 53.050 -0.025 0.000 0.941 150 N CB 2.756 41.231 38.487 -0.021 0.000 1.123 150 N HN 0.538 nan 8.380 nan 0.000 0.486 151 V N 2.161 122.043 119.914 -0.055 0.000 2.398 151 V HA 0.355 4.477 4.120 0.003 0.000 0.286 151 V C -0.410 175.611 176.094 -0.123 0.000 1.026 151 V CA -0.590 61.627 62.300 -0.138 0.000 0.868 151 V CB 0.921 32.646 31.823 -0.163 0.000 0.982 151 V HN 0.570 nan 8.190 nan 0.000 0.443 152 K N 6.063 126.345 120.400 -0.198 0.000 2.413 152 K HA 0.446 4.767 4.320 0.003 0.000 0.257 152 K C -1.590 174.892 176.600 -0.197 0.000 0.946 152 K CA -0.570 55.647 56.287 -0.116 0.000 0.823 152 K CB 1.207 33.665 32.500 -0.070 0.000 1.109 152 K HN 0.726 nan 8.250 nan 0.000 0.427 153 W N 3.273 124.559 121.300 -0.022 0.000 2.376 153 W HA 0.376 5.038 4.660 0.002 0.000 0.322 153 W C -0.167 176.320 176.519 -0.055 0.000 1.160 153 W CA -0.528 56.800 57.345 -0.027 0.000 1.218 153 W CB 1.299 30.753 29.460 -0.009 0.000 1.205 153 W HN 0.249 nan 8.180 nan 0.000 0.559 154 K N 3.209 123.716 120.400 0.179 0.000 2.397 154 K HA 0.560 4.882 4.320 0.003 0.000 0.253 154 K C -1.129 175.435 176.600 -0.060 0.000 0.932 154 K CA -0.457 55.846 56.287 0.026 0.000 0.795 154 K CB 1.471 33.952 32.500 -0.031 0.000 1.159 154 K HN 0.349 nan 8.250 nan 0.000 0.424 155 I N 2.797 123.256 120.570 -0.186 0.000 2.410 155 I HA 0.195 4.366 4.170 0.003 0.000 0.286 155 I C -0.525 175.359 176.117 -0.388 0.000 1.009 155 I CA -0.534 60.501 61.300 -0.441 0.000 1.111 155 I CB 1.719 39.399 38.000 -0.533 0.000 1.262 155 I HN 0.639 nan 8.210 nan 0.000 0.443 156 D N 5.373 125.553 120.400 -0.366 0.000 2.751 156 D HA -0.201 4.441 4.640 0.003 0.000 0.233 156 D C 1.177 177.401 176.300 -0.127 0.000 1.149 156 D CA 1.762 55.649 54.000 -0.188 0.000 0.682 156 D CB -0.809 39.950 40.800 -0.068 0.000 1.068 156 D HN 1.138 nan 8.370 nan 0.000 0.429 157 G N -1.595 107.128 108.800 -0.128 0.000 2.253 157 G HA2 -0.328 3.634 3.960 0.003 0.000 0.251 157 G HA3 -0.328 3.634 3.960 0.003 0.000 0.251 157 G C 0.469 175.326 174.900 -0.072 0.000 0.998 157 G CA 0.442 45.492 45.100 -0.083 0.000 0.621 157 G HN 0.584 nan 8.290 nan 0.000 0.524 158 S N 1.252 116.897 115.700 -0.091 0.000 2.439 158 S HA 0.441 4.913 4.470 0.003 0.000 0.282 158 S C 0.304 174.868 174.600 -0.060 0.000 1.170 158 S CA -0.327 57.830 58.200 -0.072 0.000 1.054 158 S CB 1.466 64.616 63.200 -0.084 0.000 0.956 158 S HN 0.503 nan 8.310 nan 0.000 0.490 159 E N 1.608 121.790 120.200 -0.029 0.000 2.534 159 E HA -0.061 4.290 4.350 0.003 0.000 0.264 159 E C 0.151 176.754 176.600 0.005 0.000 0.981 159 E CA 0.321 56.721 56.400 0.000 0.000 0.948 159 E CB 0.382 30.085 29.700 0.004 0.000 0.934 159 E HN 0.241 nan 8.360 nan 0.000 0.459 160 R N 2.693 123.222 120.500 0.049 0.000 2.681 160 R HA 0.094 4.435 4.340 0.003 0.000 0.277 160 R C -0.557 175.790 176.300 0.077 0.000 1.563 160 R CA -0.013 56.109 56.100 0.036 0.000 1.673 160 R CB 0.218 30.523 30.300 0.008 0.000 1.258 160 R HN 0.515 nan 8.270 nan 0.000 0.650 161 Q N -0.014 119.823 119.800 0.063 0.000 2.425 161 Q HA -0.000 4.341 4.340 0.003 0.000 0.213 161 Q C 0.095 176.123 176.000 0.046 0.000 0.950 161 Q CA 0.281 56.126 55.803 0.071 0.000 0.979 161 Q CB -0.073 28.697 28.738 0.054 0.000 0.997 161 Q HN 0.456 nan 8.270 nan 0.000 0.509 162 N N 0.100 118.813 118.700 0.023 0.000 1.972 162 N HA 0.057 4.798 4.740 0.003 0.000 0.237 162 N C 0.791 176.294 175.510 -0.010 0.000 1.170 162 N CA 0.587 53.636 53.050 -0.001 0.000 0.986 162 N CB 0.037 38.511 38.487 -0.022 0.000 1.289 162 N HN 0.230 nan 8.380 nan 0.000 0.449 163 G N 0.521 109.295 108.800 -0.043 0.000 3.458 163 G HA2 0.285 4.247 3.960 0.003 0.000 0.256 163 G HA3 0.285 4.247 3.960 0.003 0.000 0.256 163 G C -0.791 174.054 174.900 -0.091 0.000 0.938 163 G CA -0.061 45.007 45.100 -0.053 0.000 1.890 163 G HN 0.232 nan 8.290 nan 0.000 0.639 164 V N 2.088 121.969 119.914 -0.055 0.000 2.394 164 V HA 0.656 4.777 4.120 0.003 0.000 0.282 164 V C -0.399 175.705 176.094 0.017 0.000 1.031 164 V CA -0.988 61.282 62.300 -0.051 0.000 0.881 164 V CB 1.232 33.088 31.823 0.055 0.000 0.982 164 V HN 0.256 nan 8.190 nan 0.000 0.451 165 L N 6.593 127.817 121.223 0.003 0.000 2.295 165 L HA 0.590 4.931 4.340 0.003 0.000 0.285 165 L C -0.038 176.844 176.870 0.019 0.000 1.035 165 L CA -0.306 54.550 54.840 0.026 0.000 0.806 165 L CB 1.612 43.677 42.059 0.010 0.000 1.214 165 L HN 0.722 nan 8.230 nan 0.000 0.426 166 N N 1.089 119.795 118.700 0.010 0.000 2.319 166 N HA 0.576 5.318 4.740 0.003 0.000 0.305 166 N C -1.250 174.151 175.510 -0.182 0.000 1.103 166 N CA -0.488 52.459 53.050 -0.172 0.000 0.815 166 N CB 2.207 40.517 38.487 -0.296 0.000 1.288 166 N HN 0.385 nan 8.380 nan 0.000 0.493 167 S N 0.701 116.175 115.700 -0.376 0.000 2.540 167 S HA 0.518 4.989 4.470 0.003 0.000 0.275 167 S C -1.893 172.559 174.600 -0.246 0.000 1.123 167 S CA -0.642 57.490 58.200 -0.113 0.000 0.907 167 S CB 0.821 64.035 63.200 0.023 0.000 1.081 167 S HN 0.467 nan 8.310 nan 0.000 0.476 168 W N 2.982 124.371 121.300 0.148 0.000 2.736 168 W HA 0.349 5.011 4.660 0.003 0.000 0.335 168 W C 0.402 177.007 176.519 0.144 0.000 1.059 168 W CA -0.737 56.711 57.345 0.171 0.000 1.226 168 W CB 1.753 31.313 29.460 0.166 0.000 1.416 168 W HN 0.787 nan 8.180 nan 0.000 0.505 169 T N -1.100 113.659 114.554 0.340 0.000 2.849 169 T HA 0.163 4.514 4.350 0.003 0.000 0.284 169 T C 0.035 174.883 174.700 0.246 0.000 1.004 169 T CA -0.631 61.602 62.100 0.221 0.000 1.021 169 T CB 1.196 70.139 68.868 0.125 0.000 1.013 169 T HN 0.151 nan 8.240 nan 0.000 0.527 170 D N 1.186 121.679 120.400 0.156 0.000 2.399 170 D HA 0.075 4.717 4.640 0.003 0.000 0.241 170 D C 0.481 176.801 176.300 0.033 0.000 1.133 170 D CA -0.026 54.050 54.000 0.126 0.000 0.890 170 D CB 0.348 41.192 40.800 0.074 0.000 1.201 170 D HN 0.689 nan 8.370 nan 0.000 0.432 171 Q N 1.404 121.174 119.800 -0.051 0.000 2.308 171 Q HA -0.125 4.217 4.340 0.003 0.000 0.313 171 Q C -0.086 175.771 176.000 -0.240 0.000 1.075 171 Q CA 0.359 55.903 55.803 -0.432 0.000 0.995 171 Q CB 0.457 28.934 28.738 -0.436 0.000 1.107 171 Q HN 0.368 nan 8.270 nan 0.000 0.380 172 D N 2.794 123.034 120.400 -0.266 0.000 2.450 172 D HA -0.061 4.580 4.640 0.003 0.000 0.247 172 D C 0.384 176.609 176.300 -0.125 0.000 1.162 172 D CA 0.193 54.102 54.000 -0.151 0.000 0.879 172 D CB 1.234 41.952 40.800 -0.136 0.000 1.163 172 D HN 0.660 nan 8.370 nan 0.000 0.472 173 S N 3.199 118.853 115.700 -0.077 0.000 2.370 173 S HA -0.211 4.260 4.470 0.003 0.000 0.226 173 S C 1.600 176.166 174.600 -0.057 0.000 1.033 173 S CA 1.413 59.580 58.200 -0.055 0.000 1.011 173 S CB 0.094 63.274 63.200 -0.033 0.000 0.852 173 S HN 0.499 nan 8.310 nan 0.000 0.457 174 K N 1.495 121.860 120.400 -0.058 0.000 2.044 174 K HA -0.030 4.292 4.320 0.003 0.000 0.204 174 K C 1.121 177.683 176.600 -0.062 0.000 1.045 174 K CA 1.923 58.179 56.287 -0.050 0.000 0.951 174 K CB -0.205 32.270 32.500 -0.041 0.000 0.738 174 K HN 0.493 nan 8.250 nan 0.000 0.443 175 D N -1.838 118.515 120.400 -0.078 0.000 2.433 175 D HA 0.166 4.808 4.640 0.003 0.000 0.211 175 D C -0.235 175.989 176.300 -0.128 0.000 1.114 175 D CA 0.219 54.168 54.000 -0.086 0.000 0.837 175 D CB 0.423 41.185 40.800 -0.063 0.000 0.984 175 D HN 0.071 nan 8.370 nan 0.000 0.505 176 S N -1.028 114.576 115.700 -0.159 0.000 3.261 176 S HA -0.206 4.266 4.470 0.003 0.000 0.287 176 S C 0.685 175.119 174.600 -0.276 0.000 1.281 176 S CA 1.168 59.232 58.200 -0.226 0.000 1.053 176 S CB -2.564 60.490 63.200 -0.242 0.000 1.251 176 S HN 0.848 nan 8.310 nan 0.000 0.659 177 T N -0.928 113.493 114.554 -0.222 0.000 2.847 177 T HA 0.679 5.031 4.350 0.003 0.000 0.279 177 T C -0.148 174.292 174.700 -0.432 0.000 0.984 177 T CA -0.468 61.528 62.100 -0.173 0.000 0.988 177 T CB 0.757 69.582 68.868 -0.071 0.000 1.040 177 T HN 0.201 nan 8.240 nan 0.000 0.528 178 Y N -0.609 119.490 120.300 -0.335 0.000 2.528 178 Y HA 0.628 5.180 4.550 0.002 0.000 0.335 178 Y C 0.581 176.019 175.900 -0.770 0.000 1.093 178 Y CA -0.872 56.924 58.100 -0.508 0.000 1.134 178 Y CB 2.421 40.550 38.460 -0.550 0.000 1.253 178 Y HN 0.739 nan 8.280 nan 0.000 0.478 179 S N 2.410 118.027 115.700 -0.138 0.000 2.548 179 S HA 0.694 5.166 4.470 0.003 0.000 0.286 179 S C -1.202 173.588 174.600 0.318 0.000 1.098 179 S CA -0.919 57.336 58.200 0.091 0.000 0.930 179 S CB 1.762 65.014 63.200 0.086 0.000 1.070 179 S HN 0.654 nan 8.310 nan 0.000 0.480 180 M N 2.260 122.111 119.600 0.417 0.000 2.457 180 M HA 0.699 5.181 4.480 0.003 0.000 0.300 180 M C -1.149 175.207 176.300 0.094 0.000 1.141 180 M CA -0.344 54.985 55.300 0.049 0.000 0.901 180 M CB 1.979 34.492 32.600 -0.145 0.000 1.687 180 M HN 0.630 nan 8.290 nan 0.000 0.449 181 S N 2.300 117.995 115.700 -0.008 0.000 2.482 181 S HA 0.743 5.215 4.470 0.003 0.000 0.303 181 S C -0.890 173.672 174.600 -0.063 0.000 1.091 181 S CA -0.687 57.564 58.200 0.084 0.000 1.057 181 S CB 1.835 65.198 63.200 0.271 0.000 1.031 181 S HN 0.759 nan 8.310 nan 0.000 0.485 182 S N 1.823 117.528 115.700 0.009 0.000 2.605 182 S HA 0.657 5.128 4.470 0.003 0.000 0.308 182 S C -0.960 173.800 174.600 0.266 0.000 1.113 182 S CA -0.439 57.847 58.200 0.143 0.000 1.049 182 S CB 0.913 64.250 63.200 0.229 0.000 1.001 182 S HN 0.822 nan 8.310 nan 0.000 0.480 183 T N 5.030 119.647 114.554 0.104 0.000 2.792 183 T HA 0.493 4.845 4.350 0.003 0.000 0.280 183 T C -0.924 173.645 174.700 -0.218 0.000 0.990 183 T CA -0.411 61.663 62.100 -0.042 0.000 0.960 183 T CB 1.146 69.976 68.868 -0.064 0.000 0.939 183 T HN 0.510 nan 8.240 nan 0.000 0.439 184 L N 3.780 124.695 121.223 -0.514 0.000 2.280 184 L HA 0.524 4.866 4.340 0.003 0.000 0.287 184 L C -0.273 176.388 176.870 -0.348 0.000 1.023 184 L CA 0.015 54.485 54.840 -0.618 0.000 0.819 184 L CB 1.188 42.507 42.059 -1.232 0.000 1.212 184 L HN 0.593 nan 8.230 nan 0.000 0.420 185 T N 6.515 120.940 114.554 -0.215 0.000 2.756 185 T HA 0.583 4.934 4.350 0.003 0.000 0.290 185 T C -0.116 174.529 174.700 -0.092 0.000 0.985 185 T CA -0.277 61.739 62.100 -0.140 0.000 0.955 185 T CB 0.370 69.179 68.868 -0.099 0.000 0.930 185 T HN 0.390 nan 8.240 nan 0.000 0.451 186 L N 2.089 123.273 121.223 -0.064 0.000 2.304 186 L HA 0.665 5.006 4.340 0.003 0.000 0.268 186 L C 1.146 178.023 176.870 0.010 0.000 1.010 186 L CA -1.395 53.446 54.840 0.003 0.000 0.813 186 L CB 1.152 43.264 42.059 0.089 0.000 1.315 186 L HN 0.562 nan 8.230 nan 0.000 0.445 187 T N -3.093 111.487 114.554 0.042 0.000 2.860 187 T HA 0.098 4.450 4.350 0.003 0.000 0.299 187 T C 0.870 175.620 174.700 0.082 0.000 1.045 187 T CA -0.451 61.675 62.100 0.043 0.000 1.071 187 T CB 1.198 70.093 68.868 0.047 0.000 0.985 187 T HN 0.753 nan 8.240 nan 0.000 0.537 188 K N 0.650 121.089 120.400 0.064 0.000 2.063 188 K HA -0.202 4.120 4.320 0.003 0.000 0.208 188 K C 1.405 178.096 176.600 0.153 0.000 1.048 188 K CA 2.005 58.356 56.287 0.108 0.000 0.928 188 K CB -0.350 32.188 32.500 0.063 0.000 0.713 188 K HN 0.653 nan 8.250 nan 0.000 0.442 189 D N 0.597 121.057 120.400 0.100 0.000 2.117 189 D HA -0.193 4.448 4.640 0.003 0.000 0.197 189 D C 1.816 178.179 176.300 0.105 0.000 0.987 189 D CA 1.205 55.255 54.000 0.083 0.000 0.829 189 D CB -0.130 40.701 40.800 0.051 0.000 0.961 189 D HN 0.479 nan 8.370 nan 0.000 0.460 190 E N -0.573 119.711 120.200 0.141 0.000 2.072 190 E HA -0.220 4.132 4.350 0.003 0.000 0.191 190 E C 2.113 178.906 176.600 0.323 0.000 0.985 190 E CA 0.532 57.054 56.400 0.204 0.000 0.801 190 E CB -0.186 29.633 29.700 0.197 0.000 0.750 190 E HN 0.267 nan 8.360 nan 0.000 0.452 191 Y N 1.877 122.291 120.300 0.191 0.000 2.114 191 Y HA -0.232 4.319 4.550 0.002 0.000 0.282 191 Y C 1.908 177.948 175.900 0.233 0.000 1.165 191 Y CA 2.052 60.295 58.100 0.238 0.000 1.148 191 Y CB -0.019 38.487 38.460 0.078 0.000 0.972 191 Y HN 0.064 nan 8.280 nan 0.000 0.504 192 E N 0.109 120.355 120.200 0.077 0.000 2.418 192 E HA -0.115 4.237 4.350 0.003 0.000 0.197 192 E C 2.061 178.609 176.600 -0.086 0.000 1.026 192 E CA 0.604 56.976 56.400 -0.047 0.000 0.862 192 E CB -0.217 29.506 29.700 0.038 0.000 0.799 192 E HN 0.558 nan 8.360 nan 0.000 0.518 193 R N -0.170 120.266 120.500 -0.106 0.000 2.276 193 R HA 0.020 4.361 4.340 0.003 0.000 0.203 193 R C 0.524 176.489 176.300 -0.557 0.000 1.017 193 R CA 0.570 56.470 56.100 -0.332 0.000 1.010 193 R CB 0.285 30.309 30.300 -0.460 0.000 0.900 193 R HN 0.167 nan 8.270 nan 0.000 0.469 194 H N -2.153 116.886 119.070 -0.052 0.000 2.834 194 H HA 0.165 4.723 4.556 0.003 0.000 0.369 194 H C -0.033 175.248 175.328 -0.078 0.000 1.174 194 H CA -0.672 55.313 56.048 -0.104 0.000 1.165 194 H CB 1.811 31.459 29.762 -0.189 0.000 1.820 194 H HN -0.044 nan 8.280 nan 0.000 0.558 195 N N 0.118 118.815 118.700 -0.005 0.000 2.646 195 N HA -0.062 4.679 4.740 0.003 0.000 0.214 195 N C 0.063 175.569 175.510 -0.007 0.000 1.042 195 N CA 0.204 53.264 53.050 0.016 0.000 0.925 195 N CB 0.788 39.270 38.487 -0.009 0.000 1.383 195 N HN 0.310 nan 8.380 nan 0.000 0.439 196 S N -0.124 115.467 115.700 -0.182 0.000 2.499 196 S HA 0.365 4.837 4.470 0.003 0.000 0.279 196 S C -1.544 172.754 174.600 -0.503 0.000 1.219 196 S CA -0.410 57.655 58.200 -0.224 0.000 1.062 196 S CB 0.117 63.222 63.200 -0.158 0.000 0.978 196 S HN 0.245 nan 8.310 nan 0.000 0.489 197 Y N 2.362 122.410 120.300 -0.421 0.000 2.327 197 Y HA 0.395 4.946 4.550 0.002 0.000 0.325 197 Y C 0.548 176.304 175.900 -0.239 0.000 0.999 197 Y CA -0.704 57.174 58.100 -0.371 0.000 1.195 197 Y CB 2.020 40.043 38.460 -0.729 0.000 1.132 197 Y HN 0.676 nan 8.280 nan 0.000 0.455 198 T N 1.019 115.600 114.554 0.045 0.000 2.863 198 T HA 0.552 4.904 4.350 0.003 0.000 0.285 198 T C -1.070 173.571 174.700 -0.099 0.000 1.009 198 T CA -0.642 61.450 62.100 -0.014 0.000 0.989 198 T CB 1.318 70.147 68.868 -0.065 0.000 1.004 198 T HN 0.741 nan 8.240 nan 0.000 0.455 199 c N 3.706 122.134 118.600 -0.287 0.000 2.351 199 c HA 0.749 5.320 4.570 0.003 0.000 0.326 199 c C -0.417 173.439 174.090 -0.390 0.000 1.272 199 c CA -0.308 55.627 56.329 -0.656 0.000 1.650 199 c CB 0.081 42.145 42.510 -0.744 0.000 2.257 199 c HN 1.089 nan 8.230 nan 0.000 0.505 200 E N 3.594 123.556 120.200 -0.397 0.000 2.244 200 E HA 0.612 4.963 4.350 0.003 0.000 0.260 200 E C -0.977 175.494 176.600 -0.214 0.000 0.884 200 E CA -0.247 56.011 56.400 -0.236 0.000 0.777 200 E CB 1.695 31.291 29.700 -0.172 0.000 1.197 200 E HN 0.906 nan 8.360 nan 0.000 0.416 201 A N 3.442 126.160 122.820 -0.171 0.000 2.276 201 A HA 0.571 4.893 4.320 0.003 0.000 0.316 201 A C -0.317 177.204 177.584 -0.105 0.000 1.229 201 A CA -0.360 51.583 52.037 -0.156 0.000 0.851 201 A CB 1.655 20.554 19.000 -0.167 0.000 1.165 201 A HN 0.452 nan 8.150 nan 0.000 0.513 202 T N 0.941 115.446 114.554 -0.081 0.000 2.906 202 T HA 0.592 4.944 4.350 0.003 0.000 0.295 202 T C -0.233 174.492 174.700 0.040 0.000 1.061 202 T CA 0.243 62.328 62.100 -0.026 0.000 1.000 202 T CB 0.397 69.260 68.868 -0.008 0.000 1.103 202 T HN 1.242 nan 8.240 nan 0.000 0.486 208 S N 2.792 118.468 115.700 -0.040 0.000 2.713 208 S HA 0.827 5.299 4.470 0.003 0.000 0.277 208 S C -2.592 171.986 174.600 -0.035 0.000 1.168 208 S CA -1.405 56.775 58.200 -0.033 0.000 0.994 208 S CB 0.196 63.381 63.200 -0.025 0.000 1.054 208 S HN 0.537 nan 8.310 nan 0.000 0.555 209 P HA 0.288 nan 4.420 nan 0.000 0.271 209 P C -0.864 176.408 177.300 -0.048 0.000 1.220 209 P CA -0.200 62.873 63.100 -0.044 0.000 0.768 209 P CB 0.103 31.775 31.700 -0.047 0.000 0.848 210 I N 3.261 123.799 120.570 -0.055 0.000 2.421 210 I HA 0.081 4.252 4.170 0.003 0.000 0.291 210 I C 0.346 176.419 176.117 -0.073 0.000 1.089 210 I CA -0.359 60.910 61.300 -0.052 0.000 1.354 210 I CB 0.559 38.534 38.000 -0.043 0.000 1.413 210 I HN 0.036 nan 8.210 nan 0.000 0.513 211 V N 6.804 126.680 119.914 -0.063 0.000 2.398 211 V HA 0.406 4.527 4.120 0.003 0.000 0.286 211 V C 0.023 176.078 176.094 -0.065 0.000 1.026 211 V CA -0.703 61.551 62.300 -0.076 0.000 0.868 211 V CB 1.583 33.368 31.823 -0.062 0.000 0.982 211 V HN 0.510 nan 8.190 nan 0.000 0.443 212 K N 2.362 122.712 120.400 -0.083 0.000 2.345 212 K HA 0.762 5.083 4.320 0.003 0.000 0.255 212 K C -0.754 175.832 176.600 -0.024 0.000 0.934 212 K CA -0.070 56.185 56.287 -0.053 0.000 0.801 212 K CB 2.031 34.488 32.500 -0.071 0.000 1.137 212 K HN 0.758 nan 8.250 nan 0.000 0.424 213 S N 2.311 118.024 115.700 0.023 0.000 2.570 213 S HA 0.770 5.241 4.470 0.003 0.000 0.286 213 S C -1.460 173.238 174.600 0.163 0.000 1.099 213 S CA -0.798 57.426 58.200 0.041 0.000 0.913 213 S CB 0.704 63.902 63.200 -0.003 0.000 1.085 213 S HN 0.470 nan 8.310 nan 0.000 0.480 214 F N -0.072 119.941 119.950 0.104 0.000 2.629 214 F HA 0.675 5.203 4.527 0.002 0.000 0.316 214 F C -0.963 174.935 175.800 0.163 0.000 1.081 214 F CA -0.914 57.149 58.000 0.105 0.000 0.954 214 F CB 1.224 40.277 39.000 0.088 0.000 1.337 214 F HN 0.403 nan 8.300 nan 0.000 0.474 215 N N 1.357 120.245 118.700 0.312 0.000 2.314 215 N HA 0.280 5.021 4.740 0.003 0.000 0.294 215 N C 0.110 175.839 175.510 0.365 0.000 1.029 215 N CA -0.771 52.404 53.050 0.208 0.000 0.845 215 N CB 2.720 41.279 38.487 0.121 0.000 1.321 215 N HN 0.836 nan 8.380 nan 0.000 0.481 216 R N 0.801 121.486 120.500 0.308 0.000 2.189 216 R HA -0.044 4.298 4.340 0.003 0.000 0.218 216 R C 0.121 176.514 176.300 0.156 0.000 1.074 216 R CA 0.674 56.944 56.100 0.283 0.000 0.991 216 R CB -0.414 29.947 30.300 0.101 0.000 0.883 216 R HN 0.483 nan 8.270 nan 0.000 0.457 217 N N 0.000 118.766 118.700 0.110 0.000 1.763 217 N HA 0.000 4.742 4.740 0.003 0.000 0.220 217 N CA 0.000 53.097 53.050 0.078 0.000 0.885 217 N CB 0.000 38.515 38.487 0.046 0.000 1.341 217 N HN 0.000 nan 8.380 nan 0.000 0.667