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 1lqa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQYHRIPHSS LEVSTLGLGT MTFGEQNSEA DAHAQLDYAV AQGINLIDVA DATA SEQUENCE EMYPVPPRPE TQGLTETYVG NWLAKHGSRE KLIIASKVSG PSRNNDKGIR DATA SEQUENCE PDQALDRKNI REALHDSLKR LQTDYLDLYQ VHWPQRPTNC FGKLGYSWTD DATA SEQUENCE SAPAVSLLDT LDALAEYQRA GKIRYIGVSN ETAFGVMRYL HLADKHDLPR DATA SEQUENCE IVTIQNPYSL LNRSFEVGLA EVSQYEGVEL LAYSCLGFGT LTGKYLNGAK DATA SEQUENCE PAGARNTLFS RFTRYSGEQT QKAVAAYVDI ARRHGLDPAQ MALAFVRRQP DATA SEQUENCE FVASTLLGAT TMDQLKTNIE SLHLELSEDV LAEIEAVHQV YTYPAP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.178 176.300 -0.203 0.000 1.140 1 M CA 0.000 55.198 55.300 -0.169 0.000 0.988 1 M CB 0.000 32.446 32.600 -0.256 0.000 1.302 2 Q N 2.272 121.876 119.800 -0.326 0.000 2.215 2 Q HA 0.677 5.014 4.340 -0.004 0.000 0.256 2 Q C -1.517 174.179 176.000 -0.506 0.000 0.972 2 Q CA -0.185 55.488 55.803 -0.216 0.000 0.889 2 Q CB 1.664 30.339 28.738 -0.106 0.000 1.281 2 Q HN 0.777 nan 8.270 nan 0.000 0.456 3 Y N -0.857 119.445 120.300 0.004 0.000 2.605 3 Y HA 0.458 5.006 4.550 -0.004 0.000 0.343 3 Y C -0.501 175.429 175.900 0.050 0.000 1.036 3 Y CA -0.854 57.259 58.100 0.021 0.000 1.065 3 Y CB 2.002 40.465 38.460 0.005 0.000 1.288 3 Y HN 0.671 nan 8.280 nan 0.000 0.481 4 H N 0.436 119.575 119.070 0.115 0.000 2.934 4 H HA 0.509 5.060 4.556 -0.007 0.000 0.340 4 H C -1.223 174.119 175.328 0.024 0.000 1.008 4 H CA -0.870 55.196 56.048 0.029 0.000 1.317 4 H CB 0.988 30.735 29.762 -0.025 0.000 1.670 4 H HN 0.581 nan 8.280 nan 0.000 0.516 5 R N 5.157 125.557 120.500 -0.167 0.000 2.267 5 R HA 0.258 4.595 4.340 -0.004 0.000 0.319 5 R C -0.213 176.090 176.300 0.005 0.000 1.067 5 R CA -0.386 55.672 56.100 -0.070 0.000 0.936 5 R CB 0.641 30.869 30.300 -0.120 0.000 1.006 5 R HN 0.518 nan 8.270 nan 0.000 0.452 6 I N 6.020 126.624 120.570 0.057 0.000 2.396 6 I HA 0.119 4.287 4.170 -0.004 0.000 0.289 6 I C -1.833 174.282 176.117 -0.002 0.000 1.056 6 I CA -2.089 59.247 61.300 0.059 0.000 1.365 6 I CB 0.918 38.912 38.000 -0.009 0.000 1.407 6 I HN 0.246 nan 8.210 nan 0.000 0.509 7 P HA 0.008 nan 4.420 nan 0.000 0.268 7 P C -0.535 176.811 177.300 0.075 0.000 1.208 7 P CA 0.312 63.397 63.100 -0.026 0.000 0.777 7 P CB 0.155 31.874 31.700 0.032 0.000 0.875 8 H N -1.514 117.557 119.070 0.001 0.000 2.862 8 H HA -0.111 4.438 4.556 -0.011 0.000 0.290 8 H C 0.203 175.557 175.328 0.043 0.000 1.211 8 H CA 1.176 57.244 56.048 0.032 0.000 1.140 8 H CB -2.255 27.536 29.762 0.049 0.000 1.341 8 H HN 0.524 nan 8.280 nan 0.000 0.392 9 S N -2.067 113.649 115.700 0.027 0.000 2.643 9 S HA 0.589 5.056 4.470 -0.004 0.000 0.270 9 S C 0.682 175.239 174.600 -0.072 0.000 1.166 9 S CA -0.352 57.773 58.200 -0.125 0.000 0.815 9 S CB 1.545 64.312 63.200 -0.722 0.000 1.139 9 S HN 0.525 nan 8.310 nan 0.000 0.472 10 S N 0.098 115.783 115.700 -0.025 0.000 2.575 10 S HA 0.394 4.861 4.470 -0.004 0.000 0.237 10 S C 0.002 174.587 174.600 -0.024 0.000 0.975 10 S CA -0.591 57.635 58.200 0.042 0.000 0.960 10 S CB -0.769 62.525 63.200 0.157 0.000 0.822 10 S HN 0.600 nan 8.310 nan 0.000 0.472 11 L N 2.233 123.352 121.223 -0.173 0.000 2.265 11 L HA 0.483 4.821 4.340 -0.004 0.000 0.288 11 L C 0.251 177.102 176.870 -0.032 0.000 1.058 11 L CA -0.138 54.643 54.840 -0.098 0.000 0.809 11 L CB 1.083 43.032 42.059 -0.183 0.000 1.179 11 L HN 0.337 nan 8.230 nan 0.000 0.429 12 E N 4.020 124.232 120.200 0.020 0.000 2.149 12 E HA 0.360 4.708 4.350 -0.004 0.000 0.255 12 E C -0.940 175.751 176.600 0.150 0.000 0.888 12 E CA -0.691 55.747 56.400 0.063 0.000 0.742 12 E CB 1.558 31.267 29.700 0.015 0.000 1.164 12 E HN 0.444 nan 8.360 nan 0.000 0.422 13 V N 2.122 122.137 119.914 0.169 0.000 2.567 13 V HA 0.477 4.595 4.120 -0.004 0.000 0.289 13 V C 0.373 176.584 176.094 0.195 0.000 1.049 13 V CA -0.806 61.592 62.300 0.163 0.000 0.969 13 V CB 1.263 33.128 31.823 0.070 0.000 0.995 13 V HN 0.659 nan 8.190 nan 0.000 0.471 14 S N 2.464 118.236 115.700 0.119 0.000 2.568 14 S HA 0.061 4.528 4.470 -0.004 0.000 0.282 14 S C 1.052 175.538 174.600 -0.190 0.000 1.338 14 S CA 0.350 58.400 58.200 -0.249 0.000 1.045 14 S CB 0.663 63.716 63.200 -0.245 0.000 0.873 14 S HN 0.908 nan 8.310 nan 0.000 0.516 15 T N 1.970 116.360 114.554 -0.273 0.000 2.962 15 T HA 0.068 4.415 4.350 -0.004 0.000 0.270 15 T C 0.490 175.090 174.700 -0.166 0.000 1.088 15 T CA 0.953 62.942 62.100 -0.185 0.000 1.127 15 T CB -0.530 68.228 68.868 -0.183 0.000 0.883 15 T HN 0.487 nan 8.240 nan 0.000 0.493 16 L N 0.654 121.775 121.223 -0.171 0.000 2.329 16 L HA 0.698 5.036 4.340 -0.004 0.000 0.279 16 L C 0.485 177.302 176.870 -0.088 0.000 1.014 16 L CA -1.070 53.699 54.840 -0.119 0.000 0.814 16 L CB 1.881 43.873 42.059 -0.111 0.000 1.257 16 L HN 0.038 nan 8.230 nan 0.000 0.424 17 G N 1.692 110.459 108.800 -0.055 0.000 2.511 17 G HA2 0.634 4.592 3.960 -0.004 0.000 0.318 17 G HA3 0.634 4.592 3.960 -0.004 0.000 0.318 17 G C -1.766 173.121 174.900 -0.021 0.000 1.210 17 G CA -0.583 44.501 45.100 -0.028 0.000 0.969 17 G HN 0.372 nan 8.290 nan 0.000 0.484 18 L N 1.583 122.797 121.223 -0.014 0.000 2.276 18 L HA 0.696 5.034 4.340 -0.004 0.000 0.286 18 L C 0.754 177.586 176.870 -0.063 0.000 1.024 18 L CA -0.290 54.535 54.840 -0.024 0.000 0.826 18 L CB 0.840 42.895 42.059 -0.006 0.000 1.211 18 L HN 0.635 nan 8.230 nan 0.000 0.422 19 G N 1.972 110.716 108.800 -0.093 0.000 2.572 19 G HA2 0.436 4.394 3.960 -0.004 0.000 0.261 19 G HA3 0.436 4.394 3.960 -0.004 0.000 0.261 19 G C 0.331 174.999 174.900 -0.386 0.000 1.197 19 G CA 0.312 45.317 45.100 -0.158 0.000 0.870 19 G HN 0.772 nan 8.290 nan 0.000 0.548 20 T N -1.553 112.685 114.554 -0.528 0.000 3.328 20 T HA 0.067 4.415 4.350 -0.004 0.000 0.305 20 T C 1.739 175.919 174.700 -0.867 0.000 0.939 20 T CA 0.454 61.864 62.100 -1.150 0.000 0.950 20 T CB -0.335 68.083 68.868 -0.749 0.000 1.182 20 T HN 0.567 nan 8.240 nan 0.000 0.545 21 M N 1.583 120.769 119.600 -0.691 0.000 2.549 21 M HA 0.063 4.540 4.480 -0.004 0.000 0.260 21 M C 1.698 177.757 176.300 -0.402 0.000 1.076 21 M CA 1.688 56.498 55.300 -0.817 0.000 1.090 21 M CB -0.941 30.889 32.600 -1.284 0.000 1.418 21 M HN 0.238 nan 8.290 nan 0.000 0.486 22 T N -2.477 111.928 114.554 -0.247 0.000 3.107 22 T HA 0.188 4.536 4.350 -0.004 0.000 0.249 22 T C 0.132 174.986 174.700 0.256 0.000 1.096 22 T CA -0.468 61.639 62.100 0.011 0.000 1.012 22 T CB -0.370 68.548 68.868 0.084 0.000 0.977 22 T HN 0.253 nan 8.240 nan 0.000 0.527 23 F N 2.579 122.535 119.950 0.010 0.000 2.462 23 F HA 0.567 5.091 4.527 -0.005 0.000 0.360 23 F C 1.657 177.475 175.800 0.030 0.000 1.134 23 F CA -0.418 57.650 58.000 0.112 0.000 1.148 23 F CB 0.043 39.141 39.000 0.162 0.000 1.147 23 F HN 0.388 nan 8.300 nan 0.000 0.550 24 G N 2.480 111.459 108.800 0.298 0.000 2.255 24 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.196 24 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.196 24 G C 0.653 175.618 174.900 0.108 0.000 0.998 24 G CA 0.365 45.508 45.100 0.071 0.000 0.656 24 G HN 0.501 nan 8.290 nan 0.000 0.490 25 E N 0.069 120.351 120.200 0.137 0.000 2.933 25 E HA 0.348 4.695 4.350 -0.004 0.000 0.246 25 E C 2.228 178.938 176.600 0.183 0.000 1.066 25 E CA 0.877 57.355 56.400 0.131 0.000 0.984 25 E CB -0.547 29.192 29.700 0.064 0.000 2.860 25 E HN 0.221 nan 8.360 nan 0.000 0.586 26 Q N 0.015 119.943 119.800 0.212 0.000 2.170 26 Q HA 0.004 4.342 4.340 -0.004 0.000 0.203 26 Q C -0.141 175.947 176.000 0.146 0.000 0.976 26 Q CA 0.996 56.916 55.803 0.195 0.000 0.858 26 Q CB -0.135 28.724 28.738 0.201 0.000 0.907 26 Q HN 0.161 nan 8.270 nan 0.000 0.433 27 N N 0.179 118.984 118.700 0.175 0.000 2.405 27 N HA 0.160 4.898 4.740 -0.004 0.000 0.299 27 N C -0.881 174.708 175.510 0.132 0.000 1.075 27 N CA -0.402 52.725 53.050 0.129 0.000 0.884 27 N CB 1.611 40.191 38.487 0.155 0.000 1.194 27 N HN 0.052 nan 8.380 nan 0.000 0.491 28 S N 0.146 115.860 115.700 0.024 0.000 2.661 28 S HA 0.118 4.585 4.470 -0.004 0.000 0.265 28 S C 1.072 175.546 174.600 -0.210 0.000 1.225 28 S CA -0.548 57.641 58.200 -0.018 0.000 0.986 28 S CB 1.272 64.420 63.200 -0.086 0.000 1.008 28 S HN 0.746 nan 8.310 nan 0.000 0.565 29 E N 0.404 120.260 120.200 -0.573 0.000 2.110 29 E HA -0.122 4.225 4.350 -0.004 0.000 0.193 29 E C 2.077 178.258 176.600 -0.699 0.000 0.988 29 E CA 1.081 56.832 56.400 -1.082 0.000 0.804 29 E CB -0.571 28.247 29.700 -1.470 0.000 0.745 29 E HN 0.787 nan 8.360 nan 0.000 0.458 30 A N 1.071 123.613 122.820 -0.463 0.000 1.969 30 A HA -0.183 4.135 4.320 -0.004 0.000 0.218 30 A C 1.756 179.203 177.584 -0.229 0.000 1.169 30 A CA 1.627 53.474 52.037 -0.317 0.000 0.635 30 A CB -0.361 18.520 19.000 -0.197 0.000 0.810 30 A HN 0.251 nan 8.150 nan 0.000 0.445 31 D N 0.285 120.542 120.400 -0.238 0.000 2.117 31 D HA -0.068 4.570 4.640 -0.004 0.000 0.197 31 D C 2.277 178.344 176.300 -0.388 0.000 0.987 31 D CA 1.521 55.384 54.000 -0.229 0.000 0.829 31 D CB -0.453 40.234 40.800 -0.189 0.000 0.961 31 D HN 0.407 nan 8.370 nan 0.000 0.460 32 A N 0.759 123.222 122.820 -0.595 0.000 1.865 32 A HA -0.227 4.091 4.320 -0.004 0.000 0.217 32 A C 1.944 179.253 177.584 -0.459 0.000 1.191 32 A CA 1.572 52.977 52.037 -1.054 0.000 0.623 32 A CB -1.115 17.430 19.000 -0.759 0.000 0.826 32 A HN 0.416 nan 8.150 nan 0.000 0.444 33 H N -0.913 117.934 119.070 -0.371 0.000 2.387 33 H HA -0.042 4.513 4.556 -0.002 0.000 0.299 33 H C 2.499 177.714 175.328 -0.188 0.000 1.090 33 H CA 0.680 56.596 56.048 -0.221 0.000 1.332 33 H CB 0.001 29.808 29.762 0.074 0.000 1.386 33 H HN 0.583 nan 8.280 nan 0.000 0.516 34 A N 1.159 123.963 122.820 -0.028 0.000 1.930 34 A HA -0.186 4.132 4.320 -0.004 0.000 0.217 34 A C 2.259 179.817 177.584 -0.045 0.000 1.175 34 A CA 1.289 53.312 52.037 -0.024 0.000 0.627 34 A CB -0.317 18.653 19.000 -0.049 0.000 0.815 34 A HN 0.430 nan 8.150 nan 0.000 0.443 35 Q N -0.614 119.115 119.800 -0.118 0.000 2.083 35 Q HA -0.025 4.313 4.340 -0.004 0.000 0.198 35 Q C 2.092 178.057 176.000 -0.059 0.000 0.969 35 Q CA 1.198 56.982 55.803 -0.033 0.000 0.838 35 Q CB -0.251 28.512 28.738 0.041 0.000 0.900 35 Q HN 0.670 nan 8.270 nan 0.000 0.436 36 L N 0.743 121.785 121.223 -0.301 0.000 2.056 36 L HA -0.209 4.128 4.340 -0.004 0.000 0.207 36 L C 1.884 178.544 176.870 -0.349 0.000 1.078 36 L CA 0.933 55.403 54.840 -0.617 0.000 0.749 36 L CB -0.351 40.712 42.059 -1.661 0.000 0.901 36 L HN 0.157 nan 8.230 nan 0.000 0.433 37 D N -0.851 119.450 120.400 -0.164 0.000 2.104 37 D HA -0.248 4.390 4.640 -0.004 0.000 0.194 37 D C 1.919 178.268 176.300 0.081 0.000 0.994 37 D CA 1.394 55.435 54.000 0.069 0.000 0.830 37 D CB -0.204 40.632 40.800 0.059 0.000 0.959 37 D HN 0.294 nan 8.370 nan 0.000 0.452 38 Y N 1.419 121.699 120.300 -0.032 0.000 2.163 38 Y HA -0.156 4.392 4.550 -0.003 0.000 0.288 38 Y C 2.277 178.176 175.900 -0.002 0.000 1.136 38 Y CA 1.759 59.853 58.100 -0.010 0.000 1.147 38 Y CB -0.356 38.096 38.460 -0.015 0.000 0.987 38 Y HN -0.051 nan 8.280 nan 0.000 0.509 39 A N -0.599 122.266 122.820 0.076 0.000 1.883 39 A HA -0.192 4.125 4.320 -0.004 0.000 0.217 39 A C 2.311 179.872 177.584 -0.039 0.000 1.186 39 A CA 2.244 54.282 52.037 0.001 0.000 0.624 39 A CB -1.370 17.644 19.000 0.024 0.000 0.822 39 A HN 0.332 nan 8.150 nan 0.000 0.444 40 V N -0.207 119.717 119.914 0.016 0.000 2.427 40 V HA -0.215 3.903 4.120 -0.004 0.000 0.248 40 V C 2.990 179.091 176.094 0.013 0.000 1.051 40 V CA 1.776 64.118 62.300 0.069 0.000 1.048 40 V CB -1.168 30.772 31.823 0.195 0.000 0.666 40 V HN 0.618 nan 8.190 nan 0.000 0.456 41 A N -0.843 121.949 122.820 -0.047 0.000 2.019 41 A HA -0.185 4.133 4.320 -0.004 0.000 0.219 41 A C 2.020 179.521 177.584 -0.139 0.000 1.164 41 A CA 1.204 53.190 52.037 -0.086 0.000 0.644 41 A CB -0.271 18.658 19.000 -0.118 0.000 0.805 41 A HN 0.533 nan 8.150 nan 0.000 0.449 42 Q N -1.475 118.197 119.800 -0.213 0.000 2.360 42 Q HA 0.210 4.548 4.340 -0.004 0.000 0.202 42 Q C 1.149 177.105 176.000 -0.073 0.000 0.915 42 Q CA 0.735 56.425 55.803 -0.188 0.000 0.943 42 Q CB 0.294 28.864 28.738 -0.281 0.000 1.064 42 Q HN 0.957 nan 8.270 nan 0.000 0.511 43 G N 0.958 109.752 108.800 -0.009 0.000 2.176 43 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.232 43 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.232 43 G C 0.257 175.212 174.900 0.092 0.000 0.986 43 G CA -0.274 44.882 45.100 0.093 0.000 0.643 43 G HN 0.341 nan 8.290 nan 0.000 0.522 44 I N 1.797 122.376 120.570 0.015 0.000 2.618 44 I HA 0.138 4.306 4.170 -0.004 0.000 0.284 44 I C 1.323 177.497 176.117 0.095 0.000 1.146 44 I CA 0.473 61.782 61.300 0.016 0.000 1.425 44 I CB 0.810 38.804 38.000 -0.009 0.000 1.383 44 I HN 0.366 nan 8.210 nan 0.000 0.562 45 N N 5.603 124.380 118.700 0.127 0.000 2.181 45 N HA 0.062 4.799 4.740 -0.004 0.000 0.207 45 N C -0.276 175.305 175.510 0.118 0.000 1.182 45 N CA -0.262 52.878 53.050 0.149 0.000 0.893 45 N CB 0.273 38.875 38.487 0.191 0.000 1.032 45 N HN 0.401 nan 8.380 nan 0.000 0.513 46 L N 1.367 122.639 121.223 0.081 0.000 2.272 46 L HA 0.592 4.930 4.340 -0.004 0.000 0.289 46 L C -1.127 175.771 176.870 0.047 0.000 1.032 46 L CA -0.634 54.245 54.840 0.065 0.000 0.810 46 L CB 0.653 42.736 42.059 0.041 0.000 1.205 46 L HN 0.042 nan 8.230 nan 0.000 0.422 47 I N 4.360 124.964 120.570 0.056 0.000 2.418 47 I HA 0.326 4.494 4.170 -0.004 0.000 0.287 47 I C -1.013 175.125 176.117 0.036 0.000 1.008 47 I CA -0.553 60.769 61.300 0.038 0.000 1.104 47 I CB 1.905 39.940 38.000 0.058 0.000 1.264 47 I HN 0.584 nan 8.210 nan 0.000 0.438 48 D N 6.454 126.863 120.400 0.015 0.000 2.344 48 D HA 0.596 5.234 4.640 -0.004 0.000 0.239 48 D C -0.615 175.719 176.300 0.056 0.000 1.064 48 D CA -0.358 53.658 54.000 0.027 0.000 0.829 48 D CB 1.476 42.292 40.800 0.027 0.000 1.129 48 D HN 0.320 nan 8.370 nan 0.000 0.506 49 V N 0.592 120.531 119.914 0.041 0.000 3.119 49 V HA 1.061 5.179 4.120 -0.004 0.000 0.311 49 V C -0.813 175.133 176.094 -0.246 0.000 1.259 49 V CA -0.785 61.547 62.300 0.054 0.000 1.067 49 V CB 1.088 32.943 31.823 0.053 0.000 1.123 49 V HN 0.747 nan 8.190 nan 0.000 0.463 50 A N -0.437 122.081 122.820 -0.504 0.000 2.608 50 A HA 0.665 4.983 4.320 -0.004 0.000 0.292 50 A C 0.246 177.621 177.584 -0.348 0.000 1.066 50 A CA 0.087 51.735 52.037 -0.648 0.000 0.676 50 A CB 1.365 19.585 19.000 -1.299 0.000 1.277 50 A HN 1.242 nan 8.150 nan 0.000 0.413 51 E N 0.557 120.659 120.200 -0.164 0.000 2.204 51 E HA -0.235 4.113 4.350 -0.004 0.000 0.195 51 E C 1.451 178.034 176.600 -0.029 0.000 0.990 51 E CA 1.646 58.013 56.400 -0.055 0.000 0.821 51 E CB -0.623 29.072 29.700 -0.008 0.000 0.750 51 E HN 0.787 nan 8.360 nan 0.000 0.477 52 M N -0.829 118.752 119.600 -0.031 0.000 2.618 52 M HA 0.186 4.664 4.480 -0.004 0.000 0.240 52 M C -0.429 175.993 176.300 0.204 0.000 1.123 52 M CA 0.080 55.433 55.300 0.088 0.000 1.060 52 M CB 0.076 32.778 32.600 0.170 0.000 1.535 52 M HN -0.195 nan 8.290 nan 0.000 0.507 53 Y N 2.697 123.030 120.300 0.055 0.000 2.300 53 Y HA 0.541 5.089 4.550 -0.003 0.000 0.328 53 Y C -2.228 173.657 175.900 -0.025 0.000 1.270 53 Y CA -3.484 54.623 58.100 0.011 0.000 1.352 53 Y CB -0.253 38.201 38.460 -0.009 0.000 1.286 53 Y HN 0.088 nan 8.280 nan 0.000 0.536 54 P HA 0.307 nan 4.420 nan 0.000 0.281 54 P C -0.865 176.439 177.300 0.006 0.000 1.281 54 P CA -0.416 62.714 63.100 0.049 0.000 0.811 54 P CB 1.795 33.496 31.700 0.002 0.000 1.154 55 V N -3.823 116.033 119.914 -0.096 0.000 2.732 55 V HA 0.599 4.717 4.120 -0.004 0.000 0.310 55 V C -2.686 173.286 176.094 -0.204 0.000 1.053 55 V CA -3.092 59.148 62.300 -0.100 0.000 0.957 55 V CB 0.723 32.523 31.823 -0.037 0.000 1.018 55 V HN 0.321 nan 8.190 nan 0.000 0.452 56 P HA 0.314 nan 4.420 nan 0.000 0.271 56 P C -2.653 174.503 177.300 -0.240 0.000 1.216 56 P CA -1.010 61.849 63.100 -0.402 0.000 0.771 56 P CB -0.115 31.174 31.700 -0.685 0.000 0.864 57 P HA 0.260 nan 4.420 nan 0.000 0.279 57 P C -0.604 176.649 177.300 -0.078 0.000 1.239 57 P CA -0.159 62.899 63.100 -0.071 0.000 0.789 57 P CB 1.086 32.772 31.700 -0.023 0.000 0.933 58 R N 1.603 122.077 120.500 -0.044 0.000 2.692 58 R HA 0.463 4.801 4.340 -0.004 0.000 0.269 58 R C -2.639 173.653 176.300 -0.013 0.000 1.030 58 R CA -1.730 54.349 56.100 -0.035 0.000 0.882 58 R CB 0.109 30.384 30.300 -0.041 0.000 1.250 58 R HN -0.013 nan 8.270 nan 0.000 0.465 59 P HA -0.238 nan 4.420 nan 0.000 0.216 59 P C 0.828 178.131 177.300 0.004 0.000 1.150 59 P CA 1.456 64.557 63.100 0.002 0.000 0.843 59 P CB 0.171 31.872 31.700 0.002 0.000 0.787 60 E N -0.512 119.689 120.200 0.003 0.000 2.153 60 E HA -0.159 4.189 4.350 -0.004 0.000 0.194 60 E C 1.132 177.737 176.600 0.008 0.000 0.988 60 E CA 1.806 58.211 56.400 0.008 0.000 0.811 60 E CB -0.146 29.560 29.700 0.010 0.000 0.746 60 E HN 0.304 nan 8.360 nan 0.000 0.466 61 T N -2.004 112.551 114.554 0.002 0.000 3.054 61 T HA 0.057 4.404 4.350 -0.004 0.000 0.255 61 T C 0.800 175.495 174.700 -0.009 0.000 1.035 61 T CA -0.514 61.582 62.100 -0.007 0.000 0.941 61 T CB 0.411 69.273 68.868 -0.009 0.000 1.026 61 T HN -0.022 nan 8.240 nan 0.000 0.533 62 Q N 1.588 121.390 119.800 0.004 0.000 2.269 62 Q HA 0.258 4.595 4.340 -0.004 0.000 0.300 62 Q C 1.323 177.328 176.000 0.009 0.000 1.070 62 Q CA 1.676 57.488 55.803 0.016 0.000 0.957 62 Q CB -0.055 28.695 28.738 0.020 0.000 1.131 62 Q HN 0.753 nan 8.270 nan 0.000 0.377 63 G N 3.614 112.422 108.800 0.013 0.000 2.195 63 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.246 63 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.246 63 G C 0.452 175.334 174.900 -0.029 0.000 0.984 63 G CA 0.233 45.336 45.100 0.005 0.000 0.633 63 G HN 0.579 nan 8.290 nan 0.000 0.525 64 L N 1.429 122.598 121.223 -0.089 0.000 2.131 64 L HA 0.088 4.425 4.340 -0.004 0.000 0.210 64 L C 2.927 179.571 176.870 -0.377 0.000 1.092 64 L CA 2.994 57.670 54.840 -0.274 0.000 0.759 64 L CB -1.084 40.754 42.059 -0.369 0.000 0.903 64 L HN 0.374 nan 8.230 nan 0.000 0.435 65 T N -0.944 113.525 114.554 -0.143 0.000 2.674 65 T HA -0.209 4.138 4.350 -0.004 0.000 0.265 65 T C 1.734 176.504 174.700 0.116 0.000 1.039 65 T CA 1.650 63.767 62.100 0.029 0.000 1.150 65 T CB -0.156 68.809 68.868 0.162 0.000 0.864 65 T HN 0.400 nan 8.240 nan 0.000 0.427 66 E N 0.347 120.598 120.200 0.085 0.000 2.118 66 E HA -0.119 4.228 4.350 -0.004 0.000 0.195 66 E C 2.467 179.149 176.600 0.137 0.000 0.992 66 E CA 1.361 57.822 56.400 0.103 0.000 0.804 66 E CB -0.206 29.528 29.700 0.056 0.000 0.741 66 E HN 0.363 nan 8.360 nan 0.000 0.458 67 T N 0.324 114.942 114.554 0.107 0.000 2.746 67 T HA -0.153 4.195 4.350 -0.004 0.000 0.267 67 T C 1.443 176.352 174.700 0.350 0.000 1.039 67 T CA 0.999 63.203 62.100 0.174 0.000 1.142 67 T CB -0.266 68.678 68.868 0.127 0.000 0.866 67 T HN 0.181 nan 8.240 nan 0.000 0.444 68 Y N 1.022 121.448 120.300 0.210 0.000 2.181 68 Y HA -0.054 4.493 4.550 -0.005 0.000 0.288 68 Y C 2.606 178.715 175.900 0.349 0.000 1.146 68 Y CA -0.390 57.884 58.100 0.290 0.000 1.164 68 Y CB -1.268 37.344 38.460 0.254 0.000 0.982 68 Y HN 0.053 nan 8.280 nan 0.000 0.515 69 V N -0.568 119.614 119.914 0.447 0.000 2.358 69 V HA -0.203 3.915 4.120 -0.004 0.000 0.246 69 V C 2.583 178.883 176.094 0.344 0.000 1.047 69 V CA 1.803 64.321 62.300 0.363 0.000 1.035 69 V CB -1.353 30.640 31.823 0.283 0.000 0.658 69 V HN 0.478 nan 8.190 nan 0.000 0.452 70 G N 0.251 109.207 108.800 0.260 0.000 2.422 70 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.218 70 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.218 70 G C 1.403 176.412 174.900 0.183 0.000 1.146 70 G CA 0.861 46.072 45.100 0.185 0.000 0.769 70 G HN 0.520 nan 8.290 nan 0.000 0.547 71 N N -0.334 118.519 118.700 0.255 0.000 2.223 71 N HA -0.101 4.637 4.740 -0.004 0.000 0.185 71 N C 1.629 177.253 175.510 0.190 0.000 1.016 71 N CA 1.010 54.205 53.050 0.242 0.000 0.863 71 N CB -0.375 38.318 38.487 0.344 0.000 0.983 71 N HN 0.663 nan 8.380 nan 0.000 0.429 72 W N 1.612 122.844 121.300 -0.113 0.000 2.409 72 W HA 0.087 4.742 4.660 -0.008 0.000 0.299 72 W C 1.811 178.294 176.519 -0.059 0.000 1.203 72 W CA 0.657 57.803 57.345 -0.332 0.000 1.298 72 W CB -0.413 28.663 29.460 -0.640 0.000 1.127 72 W HN -0.070 nan 8.180 nan 0.000 0.528 73 L N 0.850 122.082 121.223 0.014 0.000 2.079 73 L HA -0.222 4.115 4.340 -0.004 0.000 0.210 73 L C 2.702 179.441 176.870 -0.218 0.000 1.081 73 L CA 1.484 56.210 54.840 -0.189 0.000 0.752 73 L CB -1.274 40.796 42.059 0.018 0.000 0.896 73 L HN 0.141 nan 8.230 nan 0.000 0.433 74 A N -0.349 122.403 122.820 -0.114 0.000 1.972 74 A HA -0.206 4.112 4.320 -0.004 0.000 0.219 74 A C 2.326 179.805 177.584 -0.176 0.000 1.169 74 A CA 1.649 53.624 52.037 -0.103 0.000 0.635 74 A CB -0.210 18.769 19.000 -0.035 0.000 0.810 74 A HN 0.343 nan 8.150 nan 0.000 0.446 75 K N -1.776 118.458 120.400 -0.275 0.000 2.141 75 K HA 0.047 4.365 4.320 -0.004 0.000 0.202 75 K C 1.756 178.021 176.600 -0.558 0.000 1.045 75 K CA 0.818 56.862 56.287 -0.404 0.000 0.971 75 K CB -0.116 32.083 32.500 -0.502 0.000 0.795 75 K HN 0.546 nan 8.250 nan 0.000 0.459 76 H N 0.086 118.848 119.070 -0.512 0.000 2.548 76 H HA 0.088 4.640 4.556 -0.005 0.000 0.268 76 H C 1.203 176.306 175.328 -0.376 0.000 0.975 76 H CA 0.865 56.601 56.048 -0.519 0.000 1.195 76 H CB 0.262 29.534 29.762 -0.817 0.000 1.397 76 H HN 0.367 nan 8.280 nan 0.000 0.572 77 G N 0.711 109.345 108.800 -0.277 0.000 2.601 77 G HA2 -0.361 3.597 3.960 -0.004 0.000 0.261 77 G HA3 -0.361 3.597 3.960 -0.004 0.000 0.261 77 G C 0.562 175.378 174.900 -0.140 0.000 1.289 77 G CA 0.529 45.528 45.100 -0.167 0.000 0.920 77 G HN 0.317 nan 8.290 nan 0.000 0.571 78 S N -1.469 114.190 115.700 -0.069 0.000 3.419 78 S HA -0.317 4.150 4.470 -0.004 0.000 0.350 78 S C 1.940 176.534 174.600 -0.010 0.000 1.128 78 S CA 1.971 60.155 58.200 -0.027 0.000 0.999 78 S CB -0.668 62.523 63.200 -0.014 0.000 0.923 78 S HN 1.641 nan 8.310 nan 0.000 0.522 79 R N 2.677 123.163 120.500 -0.024 0.000 2.140 79 R HA -0.226 4.112 4.340 -0.004 0.000 0.250 79 R C 2.041 178.384 176.300 0.073 0.000 1.150 79 R CA 2.585 58.687 56.100 0.003 0.000 0.966 79 R CB -0.556 29.736 30.300 -0.013 0.000 0.869 79 R HN 0.743 nan 8.270 nan 0.000 0.445 80 E N 1.566 121.824 120.200 0.096 0.000 2.265 80 E HA -0.253 4.095 4.350 -0.004 0.000 0.196 80 E C 1.311 177.981 176.600 0.116 0.000 0.996 80 E CA 1.858 58.343 56.400 0.143 0.000 0.832 80 E CB -0.302 29.461 29.700 0.106 0.000 0.756 80 E HN 0.768 nan 8.360 nan 0.000 0.491 81 K N 0.720 121.172 120.400 0.086 0.000 2.418 81 K HA 0.112 4.430 4.320 -0.004 0.000 0.195 81 K C 0.915 177.581 176.600 0.110 0.000 1.035 81 K CA 0.044 56.380 56.287 0.082 0.000 1.003 81 K CB 0.002 32.539 32.500 0.062 0.000 0.793 81 K HN 0.050 nan 8.250 nan 0.000 0.494 82 L N 1.594 122.893 121.223 0.126 0.000 2.399 82 L HA 0.395 4.733 4.340 -0.004 0.000 0.265 82 L C 0.058 177.014 176.870 0.143 0.000 1.089 82 L CA -1.051 53.876 54.840 0.146 0.000 0.802 82 L CB 1.341 43.504 42.059 0.173 0.000 1.180 82 L HN 0.063 nan 8.230 nan 0.000 0.454 83 I N 3.367 124.019 120.570 0.137 0.000 2.405 83 I HA 0.251 4.418 4.170 -0.004 0.000 0.280 83 I C -0.588 175.596 176.117 0.112 0.000 1.027 83 I CA -0.400 60.980 61.300 0.134 0.000 1.161 83 I CB 1.200 39.272 38.000 0.121 0.000 1.300 83 I HN 0.286 nan 8.210 nan 0.000 0.463 84 I N 5.474 126.103 120.570 0.098 0.000 2.312 84 I HA 0.424 4.592 4.170 -0.004 0.000 0.291 84 I C 0.588 176.750 176.117 0.075 0.000 1.031 84 I CA -0.228 61.115 61.300 0.073 0.000 1.293 84 I CB 1.142 39.160 38.000 0.029 0.000 1.403 84 I HN 0.483 nan 8.210 nan 0.000 0.484 85 A N 5.065 127.927 122.820 0.070 0.000 2.318 85 A HA 0.726 5.044 4.320 -0.004 0.000 0.317 85 A C -0.076 177.538 177.584 0.052 0.000 1.159 85 A CA -0.354 51.727 52.037 0.073 0.000 0.799 85 A CB 1.551 20.584 19.000 0.055 0.000 1.194 85 A HN 0.655 nan 8.150 nan 0.000 0.479 86 S N 1.423 117.179 115.700 0.093 0.000 2.841 86 S HA 0.826 5.294 4.470 -0.004 0.000 0.318 86 S C -0.893 173.706 174.600 -0.002 0.000 1.127 86 S CA -0.615 57.618 58.200 0.054 0.000 0.883 86 S CB 1.149 64.412 63.200 0.105 0.000 1.271 86 S HN 0.678 nan 8.310 nan 0.000 0.567 87 K N 0.534 120.862 120.400 -0.118 0.000 2.527 87 K HA 0.536 4.854 4.320 -0.004 0.000 0.260 87 K C -1.804 174.605 176.600 -0.319 0.000 0.937 87 K CA -0.748 55.320 56.287 -0.365 0.000 0.826 87 K CB 2.061 34.267 32.500 -0.490 0.000 1.359 87 K HN 0.370 nan 8.250 nan 0.000 0.434 88 V N 1.676 121.272 119.914 -0.529 0.000 2.427 88 V HA 0.276 4.394 4.120 -0.004 0.000 0.286 88 V C -0.365 175.539 176.094 -0.317 0.000 1.034 88 V CA -0.175 61.932 62.300 -0.323 0.000 0.893 88 V CB 1.614 33.230 31.823 -0.344 0.000 0.982 88 V HN 0.837 nan 8.190 nan 0.000 0.452 89 S N 4.893 120.417 115.700 -0.294 0.000 2.568 89 S HA 0.409 4.877 4.470 -0.004 0.000 0.282 89 S C 0.616 174.694 174.600 -0.871 0.000 1.338 89 S CA 0.188 58.003 58.200 -0.641 0.000 1.045 89 S CB 1.115 64.126 63.200 -0.315 0.000 0.873 89 S HN 1.213 nan 8.310 nan 0.000 0.516 90 G N 2.167 109.857 108.800 -1.849 0.000 2.588 90 G HA2 0.414 4.372 3.960 -0.004 0.000 0.278 90 G HA3 0.414 4.372 3.960 -0.004 0.000 0.278 90 G C -2.853 171.812 174.900 -0.392 0.000 1.307 90 G CA -1.402 42.934 45.100 -1.273 0.000 1.016 90 G HN 0.407 nan 8.290 nan 0.000 0.503 91 P HA 0.106 nan 4.420 nan 0.000 0.267 91 P C 0.047 177.585 177.300 0.396 0.000 1.200 91 P CA -0.080 63.136 63.100 0.193 0.000 0.772 91 P CB 0.503 32.318 31.700 0.191 0.000 0.855 92 S N 2.504 118.346 115.700 0.238 0.000 2.558 92 S HA 0.162 4.630 4.470 -0.004 0.000 0.288 92 S C 0.614 175.297 174.600 0.138 0.000 1.318 92 S CA 0.002 58.328 58.200 0.212 0.000 1.056 92 S CB -0.198 63.064 63.200 0.102 0.000 0.853 92 S HN 0.488 nan 8.310 nan 0.000 0.505 93 R N 1.621 122.130 120.500 0.015 0.000 2.781 93 R HA 0.517 4.855 4.340 -0.004 0.000 0.269 93 R C -0.237 175.932 176.300 -0.217 0.000 1.025 93 R CA -0.929 55.090 56.100 -0.136 0.000 0.914 93 R CB 0.362 30.461 30.300 -0.334 0.000 1.236 93 R HN 0.617 nan 8.270 nan 0.000 0.465 94 N N 0.385 118.955 118.700 -0.215 0.000 2.714 94 N HA -0.277 4.460 4.740 -0.004 0.000 0.250 94 N C -0.942 174.474 175.510 -0.157 0.000 1.117 94 N CA 1.111 54.032 53.050 -0.216 0.000 0.719 94 N CB -0.790 37.498 38.487 -0.331 0.000 1.081 94 N HN 0.991 nan 8.380 nan 0.000 0.557 95 N N -0.989 117.646 118.700 -0.110 0.000 2.778 95 N HA -0.178 4.559 4.740 -0.004 0.000 0.249 95 N C -1.284 174.176 175.510 -0.084 0.000 1.069 95 N CA 1.431 54.433 53.050 -0.081 0.000 0.831 95 N CB -0.511 37.930 38.487 -0.076 0.000 1.142 95 N HN 0.483 nan 8.380 nan 0.000 0.573 96 D N 0.784 121.122 120.400 -0.103 0.000 2.313 96 D HA 0.194 4.832 4.640 -0.004 0.000 0.247 96 D C 0.670 176.945 176.300 -0.041 0.000 1.094 96 D CA 0.019 53.966 54.000 -0.089 0.000 0.925 96 D CB 0.731 41.458 40.800 -0.121 0.000 1.188 96 D HN -0.010 nan 8.370 nan 0.000 0.430 97 K N 0.133 120.516 120.400 -0.029 0.000 2.326 97 K HA 0.398 4.715 4.320 -0.004 0.000 0.275 97 K C 0.602 177.211 176.600 0.015 0.000 1.018 97 K CA -0.229 56.054 56.287 -0.007 0.000 0.962 97 K CB 0.735 33.230 32.500 -0.010 0.000 0.953 97 K HN 0.438 nan 8.250 nan 0.000 0.475 98 G N 1.915 110.731 108.800 0.026 0.000 2.599 98 G HA2 0.175 4.132 3.960 -0.004 0.000 0.264 98 G HA3 0.175 4.132 3.960 -0.004 0.000 0.264 98 G C 0.760 175.680 174.900 0.034 0.000 1.200 98 G CA -0.459 44.666 45.100 0.043 0.000 0.896 98 G HN 0.661 nan 8.290 nan 0.000 0.536 99 I N -0.694 119.898 120.570 0.037 0.000 2.731 99 I HA 0.144 4.312 4.170 -0.004 0.000 0.260 99 I C 1.309 177.438 176.117 0.020 0.000 1.138 99 I CA 0.617 61.933 61.300 0.027 0.000 1.461 99 I CB 0.066 38.082 38.000 0.026 0.000 1.128 99 I HN 0.245 nan 8.210 nan 0.000 0.438 100 R N 0.648 121.160 120.500 0.019 0.000 2.803 100 R HA 0.417 4.754 4.340 -0.004 0.000 0.276 100 R C -2.575 173.735 176.300 0.018 0.000 0.978 100 R CA -1.849 54.260 56.100 0.016 0.000 0.939 100 R CB 0.940 31.248 30.300 0.012 0.000 1.179 100 R HN -0.204 nan 8.270 nan 0.000 0.472 101 P HA 0.031 nan 4.420 nan 0.000 0.267 101 P C -1.002 176.309 177.300 0.018 0.000 1.205 101 P CA 0.138 63.247 63.100 0.016 0.000 0.765 101 P CB 0.284 31.992 31.700 0.014 0.000 0.828 102 D N -0.248 120.164 120.400 0.020 0.000 2.704 102 D HA -0.211 4.427 4.640 -0.004 0.000 0.232 102 D C 0.235 176.548 176.300 0.022 0.000 1.183 102 D CA 0.988 55.001 54.000 0.022 0.000 0.647 102 D CB -1.258 39.554 40.800 0.019 0.000 1.013 102 D HN 0.526 nan 8.370 nan 0.000 0.415 103 Q N -0.289 119.526 119.800 0.025 0.000 2.300 103 Q HA 0.352 4.689 4.340 -0.004 0.000 0.280 103 Q C -0.368 175.639 176.000 0.012 0.000 1.033 103 Q CA 0.418 56.230 55.803 0.015 0.000 0.903 103 Q CB 0.511 29.263 28.738 0.024 0.000 1.195 103 Q HN 0.427 nan 8.270 nan 0.000 0.386 104 A N 3.886 126.702 122.820 -0.007 0.000 2.583 104 A HA 0.485 4.803 4.320 -0.004 0.000 0.289 104 A C -1.097 176.466 177.584 -0.034 0.000 1.151 104 A CA -0.826 51.204 52.037 -0.012 0.000 0.695 104 A CB 1.071 20.075 19.000 0.007 0.000 1.290 104 A HN 0.788 nan 8.150 nan 0.000 0.419 105 L N 1.961 123.163 121.223 -0.035 0.000 3.035 105 L HA 0.243 4.580 4.340 -0.004 0.000 0.232 105 L C -0.410 176.461 176.870 0.002 0.000 1.341 105 L CA -0.296 54.522 54.840 -0.037 0.000 1.177 105 L CB -0.925 41.106 42.059 -0.048 0.000 1.555 105 L HN 0.772 nan 8.230 nan 0.000 0.473 106 D N -2.246 118.161 120.400 0.012 0.000 2.487 106 D HA 0.146 4.784 4.640 -0.004 0.000 0.262 106 D C 1.101 177.435 176.300 0.056 0.000 1.130 106 D CA -0.896 53.121 54.000 0.029 0.000 1.038 106 D CB 0.869 41.682 40.800 0.022 0.000 1.142 106 D HN -0.148 nan 8.370 nan 0.000 0.575 107 R N -0.222 120.320 120.500 0.070 0.000 2.083 107 R HA -0.146 4.191 4.340 -0.004 0.000 0.237 107 R C 1.715 178.088 176.300 0.122 0.000 1.137 107 R CA 1.556 57.729 56.100 0.122 0.000 0.951 107 R CB -0.051 30.309 30.300 0.100 0.000 0.851 107 R HN 0.409 nan 8.270 nan 0.000 0.434 108 K N -0.063 120.385 120.400 0.079 0.000 2.032 108 K HA -0.107 4.211 4.320 -0.004 0.000 0.209 108 K C 1.984 178.614 176.600 0.050 0.000 1.048 108 K CA 1.692 58.019 56.287 0.066 0.000 0.927 108 K CB -0.165 32.361 32.500 0.045 0.000 0.712 108 K HN 0.281 nan 8.250 nan 0.000 0.441 109 N N 0.776 119.498 118.700 0.037 0.000 2.142 109 N HA -0.097 4.641 4.740 -0.004 0.000 0.186 109 N C 1.926 177.446 175.510 0.017 0.000 1.023 109 N CA 1.135 54.196 53.050 0.018 0.000 0.852 109 N CB -0.051 38.437 38.487 0.001 0.000 0.998 109 N HN 0.148 nan 8.380 nan 0.000 0.424 110 I N 1.093 121.685 120.570 0.036 0.000 2.315 110 I HA -0.216 3.952 4.170 -0.004 0.000 0.248 110 I C 2.711 178.786 176.117 -0.069 0.000 1.117 110 I CA 0.742 62.068 61.300 0.043 0.000 1.404 110 I CB -0.163 37.907 38.000 0.117 0.000 1.071 110 I HN 0.089 nan 8.210 nan 0.000 0.419 111 R N 0.993 121.451 120.500 -0.069 0.000 2.083 111 R HA -0.250 4.088 4.340 -0.004 0.000 0.237 111 R C 2.270 178.526 176.300 -0.074 0.000 1.137 111 R CA 2.066 58.039 56.100 -0.211 0.000 0.951 111 R CB -0.194 30.151 30.300 0.075 0.000 0.851 111 R HN 0.375 nan 8.270 nan 0.000 0.434 112 E N -0.398 119.804 120.200 0.004 0.000 2.047 112 E HA -0.179 4.169 4.350 -0.004 0.000 0.191 112 E C 1.807 178.413 176.600 0.010 0.000 0.987 112 E CA 1.128 57.546 56.400 0.030 0.000 0.799 112 E CB -0.110 29.605 29.700 0.024 0.000 0.752 112 E HN 0.461 nan 8.360 nan 0.000 0.449 113 A N 1.143 123.961 122.820 -0.002 0.000 1.883 113 A HA -0.187 4.130 4.320 -0.004 0.000 0.217 113 A C 2.158 179.736 177.584 -0.011 0.000 1.186 113 A CA 1.471 53.519 52.037 0.019 0.000 0.624 113 A CB -0.748 18.285 19.000 0.055 0.000 0.822 113 A HN 0.397 nan 8.150 nan 0.000 0.444 114 L N -0.793 120.359 121.223 -0.118 0.000 2.046 114 L HA -0.136 4.201 4.340 -0.004 0.000 0.208 114 L C 2.199 178.853 176.870 -0.361 0.000 1.077 114 L CA 2.499 57.105 54.840 -0.390 0.000 0.747 114 L CB -0.897 40.745 42.059 -0.695 0.000 0.896 114 L HN 0.555 nan 8.230 nan 0.000 0.432 115 H N -1.030 117.921 119.070 -0.199 0.000 2.423 115 H HA -0.107 4.448 4.556 -0.001 0.000 0.297 115 H C 1.702 176.977 175.328 -0.088 0.000 1.075 115 H CA 1.414 57.378 56.048 -0.139 0.000 1.342 115 H CB 0.152 29.845 29.762 -0.114 0.000 1.395 115 H HN 0.382 nan 8.280 nan 0.000 0.530 116 D N -0.522 119.903 120.400 0.041 0.000 2.149 116 D HA -0.085 4.552 4.640 -0.004 0.000 0.201 116 D C 2.223 178.524 176.300 0.003 0.000 0.972 116 D CA 0.851 54.866 54.000 0.025 0.000 0.835 116 D CB -0.157 40.656 40.800 0.022 0.000 0.966 116 D HN 0.185 nan 8.370 nan 0.000 0.476 117 S N 0.389 116.074 115.700 -0.024 0.000 2.368 117 S HA -0.079 4.388 4.470 -0.004 0.000 0.225 117 S C 2.175 176.745 174.600 -0.048 0.000 1.030 117 S CA 0.571 58.752 58.200 -0.031 0.000 0.999 117 S CB -0.190 62.989 63.200 -0.035 0.000 0.844 117 S HN 0.241 nan 8.310 nan 0.000 0.459 118 L N 1.182 122.353 121.223 -0.086 0.000 2.083 118 L HA -0.119 4.219 4.340 -0.004 0.000 0.209 118 L C 2.509 179.366 176.870 -0.021 0.000 1.083 118 L CA 1.267 56.061 54.840 -0.076 0.000 0.752 118 L CB -0.400 41.603 42.059 -0.093 0.000 0.899 118 L HN 0.291 nan 8.230 nan 0.000 0.433 119 K N 0.397 120.800 120.400 0.005 0.000 2.025 119 K HA -0.167 4.151 4.320 -0.004 0.000 0.207 119 K C 2.288 178.904 176.600 0.025 0.000 1.049 119 K CA 1.245 57.544 56.287 0.021 0.000 0.933 119 K CB 0.018 32.535 32.500 0.028 0.000 0.714 119 K HN 0.150 nan 8.250 nan 0.000 0.438 120 R N 0.254 120.770 120.500 0.027 0.000 2.092 120 R HA -0.033 4.305 4.340 -0.004 0.000 0.231 120 R C 2.212 178.548 176.300 0.060 0.000 1.119 120 R CA 1.172 57.300 56.100 0.047 0.000 0.970 120 R CB -0.200 30.128 30.300 0.045 0.000 0.864 120 R HN 0.245 nan 8.270 nan 0.000 0.440 121 L N 0.780 122.025 121.223 0.037 0.000 2.552 121 L HA -0.024 4.313 4.340 -0.004 0.000 0.227 121 L C 0.352 177.237 176.870 0.025 0.000 1.146 121 L CA 0.405 55.270 54.840 0.042 0.000 0.858 121 L CB -0.130 41.933 42.059 0.007 0.000 0.969 121 L HN 0.253 nan 8.230 nan 0.000 0.451 122 Q N 0.170 119.979 119.800 0.015 0.000 2.468 122 Q HA -0.219 4.119 4.340 -0.004 0.000 0.289 122 Q C 0.205 176.189 176.000 -0.027 0.000 1.299 122 Q CA 0.954 56.760 55.803 0.006 0.000 0.838 122 Q CB -1.809 26.942 28.738 0.023 0.000 1.195 122 Q HN 0.449 nan 8.270 nan 0.000 0.456 123 T N -2.078 112.442 114.554 -0.056 0.000 2.864 123 T HA 0.319 4.667 4.350 -0.004 0.000 0.299 123 T C -0.193 174.457 174.700 -0.084 0.000 1.166 123 T CA -0.660 61.374 62.100 -0.109 0.000 1.007 123 T CB 1.593 70.320 68.868 -0.236 0.000 1.219 123 T HN 0.041 nan 8.240 nan 0.000 0.506 124 D N 0.775 121.154 120.400 -0.035 0.000 2.350 124 D HA 0.200 4.838 4.640 -0.004 0.000 0.213 124 D C -0.049 176.330 176.300 0.131 0.000 1.031 124 D CA 0.858 54.900 54.000 0.071 0.000 0.861 124 D CB 0.186 41.076 40.800 0.150 0.000 0.926 124 D HN 0.634 nan 8.370 nan 0.000 0.520 125 Y N -1.705 118.574 120.300 -0.035 0.000 2.609 125 Y HA 0.555 5.137 4.550 0.052 0.000 0.336 125 Y C -1.496 174.374 175.900 -0.050 0.000 1.129 125 Y CA -1.411 56.655 58.100 -0.056 0.000 1.040 125 Y CB 0.757 39.196 38.460 -0.036 0.000 1.310 125 Y HN -0.362 nan 8.280 nan 0.000 0.460 126 L N 2.550 123.779 121.223 0.011 0.000 2.331 126 L HA 0.400 4.738 4.340 -0.004 0.000 0.275 126 L C 0.164 177.150 176.870 0.193 0.000 1.022 126 L CA -0.742 54.095 54.840 -0.006 0.000 0.812 126 L CB 1.709 43.735 42.059 -0.055 0.000 1.257 126 L HN 0.828 nan 8.230 nan 0.000 0.435 127 D N 1.332 121.852 120.400 0.199 0.000 2.194 127 D HA 0.031 4.668 4.640 -0.004 0.000 0.204 127 D C -0.011 176.457 176.300 0.281 0.000 0.964 127 D CA 1.276 55.450 54.000 0.290 0.000 0.846 127 D CB 0.744 41.704 40.800 0.267 0.000 0.962 127 D HN 0.083 nan 8.370 nan 0.000 0.490 128 L N 0.120 121.470 121.223 0.211 0.000 2.470 128 L HA 0.341 4.678 4.340 -0.004 0.000 0.268 128 L C -1.943 175.063 176.870 0.226 0.000 0.964 128 L CA -0.924 54.046 54.840 0.216 0.000 0.839 128 L CB 2.228 44.383 42.059 0.161 0.000 1.276 128 L HN -0.225 nan 8.230 nan 0.000 0.403 129 Y N 3.373 123.695 120.300 0.037 0.000 2.376 129 Y HA 0.689 5.235 4.550 -0.006 0.000 0.340 129 Y C -0.979 174.906 175.900 -0.025 0.000 0.965 129 Y CA -0.644 57.449 58.100 -0.011 0.000 1.078 129 Y CB 1.814 40.264 38.460 -0.016 0.000 1.193 129 Y HN 0.691 nan 8.280 nan 0.000 0.452 130 Q N 3.825 123.455 119.800 -0.282 0.000 2.365 130 Q HA 0.561 4.899 4.340 -0.004 0.000 0.269 130 Q C -1.248 174.519 176.000 -0.388 0.000 1.061 130 Q CA -1.328 54.317 55.803 -0.263 0.000 0.816 130 Q CB 2.886 31.524 28.738 -0.167 0.000 1.325 130 Q HN 0.459 nan 8.270 nan 0.000 0.446 131 V N 2.888 122.648 119.914 -0.257 0.000 2.415 131 V HA -0.052 4.066 4.120 -0.004 0.000 0.267 131 V C 1.090 177.127 176.094 -0.095 0.000 1.042 131 V CA 0.430 62.605 62.300 -0.207 0.000 1.000 131 V CB 0.124 31.888 31.823 -0.099 0.000 1.015 131 V HN 0.865 nan 8.190 nan 0.000 0.478 132 H N 4.685 123.595 119.070 -0.267 0.000 2.353 132 H HA -0.022 4.533 4.556 -0.001 0.000 0.300 132 H C 0.490 175.962 175.328 0.241 0.000 1.090 132 H CA 1.572 57.578 56.048 -0.070 0.000 1.327 132 H CB 0.381 30.037 29.762 -0.177 0.000 1.383 132 H HN 0.746 nan 8.280 nan 0.000 0.508 133 W N -1.754 119.691 121.300 0.242 0.000 3.074 133 W HA 0.481 5.140 4.660 -0.002 0.000 0.332 133 W C -3.202 173.417 176.519 0.167 0.000 1.253 133 W CA -2.858 54.618 57.345 0.219 0.000 1.180 133 W CB 0.047 29.718 29.460 0.352 0.000 1.445 133 W HN -0.277 nan 8.180 nan 0.000 0.573 134 P HA 0.045 nan 4.420 nan 0.000 0.272 134 P C 0.570 178.004 177.300 0.223 0.000 1.223 134 P CA -0.018 63.225 63.100 0.238 0.000 0.784 134 P CB 1.283 33.134 31.700 0.252 0.000 0.923 135 Q N 2.758 122.632 119.800 0.123 0.000 2.084 135 Q HA -0.164 4.173 4.340 -0.004 0.000 0.202 135 Q C 0.670 176.753 176.000 0.139 0.000 0.978 135 Q CA 1.434 57.300 55.803 0.104 0.000 0.844 135 Q CB -0.189 28.581 28.738 0.054 0.000 0.898 135 Q HN 0.422 nan 8.270 nan 0.000 0.426 136 R N 0.777 121.361 120.500 0.140 0.000 2.531 136 R HA 0.359 4.697 4.340 -0.004 0.000 0.273 136 R C -2.289 174.114 176.300 0.172 0.000 1.070 136 R CA -1.766 54.414 56.100 0.134 0.000 1.112 136 R CB -0.279 30.096 30.300 0.125 0.000 1.049 136 R HN -0.044 nan 8.270 nan 0.000 0.508 137 P HA 0.120 nan 4.420 nan 0.000 0.276 137 P C -0.795 176.609 177.300 0.174 0.000 1.243 137 P CA -0.035 63.144 63.100 0.131 0.000 0.768 137 P CB 1.516 33.250 31.700 0.057 0.000 0.856 138 T N 1.291 115.966 114.554 0.202 0.000 2.645 138 T HA 0.318 4.666 4.350 -0.004 0.000 0.300 138 T C -1.118 173.711 174.700 0.216 0.000 1.210 138 T CA -0.808 61.470 62.100 0.296 0.000 1.034 138 T CB 0.540 69.608 68.868 0.332 0.000 1.537 138 T HN 0.371 nan 8.240 nan 0.000 0.492 139 N N 2.054 120.911 118.700 0.263 0.000 2.663 139 N HA 0.365 5.103 4.740 -0.004 0.000 0.250 139 N C -0.033 175.542 175.510 0.108 0.000 1.129 139 N CA -0.429 52.720 53.050 0.166 0.000 0.995 139 N CB -0.912 37.684 38.487 0.182 0.000 1.324 139 N HN 0.801 nan 8.380 nan 0.000 0.512 140 C N -1.678 117.677 119.300 0.092 0.000 3.285 140 C HA 0.729 5.187 4.460 -0.004 0.000 0.320 140 C C -0.107 174.933 174.990 0.083 0.000 1.411 140 C CA -1.112 57.907 59.018 0.003 0.000 1.429 140 C CB -0.254 27.433 27.740 -0.089 0.000 1.812 140 C HN 0.506 nan 8.230 nan 0.000 0.454 141 F N 1.606 121.601 119.950 0.075 0.000 2.969 141 F HA 0.110 4.635 4.527 -0.004 0.000 0.273 141 F C 1.528 177.320 175.800 -0.014 0.000 0.986 141 F CA 2.560 60.577 58.000 0.027 0.000 0.926 141 F CB -1.464 37.514 39.000 -0.036 0.000 0.887 141 F HN 2.022 nan 8.300 nan 0.000 0.816 142 G N -0.624 108.245 108.800 0.115 0.000 2.179 142 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.220 142 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.220 142 G C 0.230 175.150 174.900 0.034 0.000 0.990 142 G CA -0.084 45.038 45.100 0.038 0.000 0.646 142 G HN 0.457 nan 8.290 nan 0.000 0.517 143 K N 0.473 120.906 120.400 0.054 0.000 2.367 143 K HA 0.550 4.868 4.320 -0.004 0.000 0.263 143 K C 0.900 177.531 176.600 0.052 0.000 1.000 143 K CA -0.777 55.539 56.287 0.049 0.000 0.891 143 K CB 2.220 34.753 32.500 0.054 0.000 1.117 143 K HN 0.084 nan 8.250 nan 0.000 0.443 144 L N 2.491 123.745 121.223 0.052 0.000 2.023 144 L HA 0.077 4.414 4.340 -0.004 0.000 0.205 144 L C 0.797 177.710 176.870 0.072 0.000 1.073 144 L CA 1.748 56.622 54.840 0.057 0.000 0.745 144 L CB -0.254 41.856 42.059 0.087 0.000 0.900 144 L HN 0.687 nan 8.230 nan 0.000 0.435 145 G N -2.489 106.363 108.800 0.086 0.000 2.410 145 G HA2 0.282 4.240 3.960 -0.004 0.000 0.330 145 G HA3 0.282 4.240 3.960 -0.004 0.000 0.330 145 G C -1.664 173.324 174.900 0.148 0.000 1.142 145 G CA -0.422 44.749 45.100 0.117 0.000 0.902 145 G HN 0.136 nan 8.290 nan 0.000 0.491 146 Y N 1.266 121.606 120.300 0.066 0.000 2.359 146 Y HA 0.460 5.007 4.550 -0.004 0.000 0.330 146 Y C 0.412 176.389 175.900 0.128 0.000 1.143 146 Y CA -0.091 58.059 58.100 0.083 0.000 1.318 146 Y CB 0.997 39.503 38.460 0.077 0.000 1.234 146 Y HN 0.344 nan 8.280 nan 0.000 0.522 147 S N 6.606 121.993 115.700 -0.522 0.000 2.451 147 S HA 0.157 4.625 4.470 -0.004 0.000 0.301 147 S C -0.782 173.492 174.600 -0.544 0.000 1.116 147 S CA -0.770 57.229 58.200 -0.335 0.000 1.093 147 S CB 0.494 63.581 63.200 -0.189 0.000 1.017 147 S HN 0.798 nan 8.310 nan 0.000 0.482 148 W N 3.440 124.516 121.300 -0.373 0.000 2.231 148 W HA 0.081 4.740 4.660 -0.003 0.000 0.341 148 W C 0.742 177.160 176.519 -0.169 0.000 1.298 148 W CA 0.108 57.348 57.345 -0.174 0.000 1.266 148 W CB 0.686 30.117 29.460 -0.049 0.000 1.172 148 W HN 0.640 nan 8.180 nan 0.000 0.568 149 T N 0.201 114.688 114.554 -0.110 0.000 2.950 149 T HA 0.239 4.586 4.350 -0.004 0.000 0.288 149 T C 0.224 174.904 174.700 -0.033 0.000 1.035 149 T CA -0.775 61.289 62.100 -0.059 0.000 1.028 149 T CB 2.118 70.941 68.868 -0.074 0.000 1.109 149 T HN 0.354 nan 8.240 nan 0.000 0.514 150 D N 0.599 121.005 120.400 0.009 0.000 2.394 150 D HA 0.105 4.743 4.640 -0.004 0.000 0.226 150 D C 0.832 177.129 176.300 -0.005 0.000 0.990 150 D CA 0.504 54.517 54.000 0.021 0.000 0.902 150 D CB -0.155 40.673 40.800 0.048 0.000 1.038 150 D HN 0.701 nan 8.370 nan 0.000 0.499 151 S N 1.171 116.869 115.700 -0.003 0.000 2.481 151 S HA 0.544 5.011 4.470 -0.004 0.000 0.276 151 S C 0.351 174.945 174.600 -0.010 0.000 1.247 151 S CA -0.922 57.277 58.200 -0.001 0.000 1.053 151 S CB 1.383 64.588 63.200 0.008 0.000 0.925 151 S HN 0.245 nan 8.310 nan 0.000 0.491 152 A N 4.496 127.309 122.820 -0.011 0.000 2.462 152 A HA 0.536 4.853 4.320 -0.004 0.000 0.243 152 A C -1.954 175.632 177.584 0.003 0.000 1.076 152 A CA -1.188 50.842 52.037 -0.012 0.000 0.773 152 A CB -0.874 18.119 19.000 -0.012 0.000 1.010 152 A HN 0.702 nan 8.150 nan 0.000 0.493 153 P HA 0.346 nan 4.420 nan 0.000 0.272 153 P C 0.637 177.946 177.300 0.016 0.000 1.223 153 P CA 0.217 63.331 63.100 0.023 0.000 0.784 153 P CB 0.925 32.646 31.700 0.035 0.000 0.923 154 A N 1.608 124.440 122.820 0.020 0.000 2.121 154 A HA 0.112 4.430 4.320 -0.004 0.000 0.218 154 A C 0.578 178.167 177.584 0.009 0.000 1.154 154 A CA 1.119 53.165 52.037 0.015 0.000 0.679 154 A CB -0.254 18.758 19.000 0.019 0.000 0.795 154 A HN 0.397 nan 8.150 nan 0.000 0.458 155 V N 0.393 120.312 119.914 0.009 0.000 2.711 155 V HA 0.369 4.486 4.120 -0.004 0.000 0.304 155 V C -0.068 176.023 176.094 -0.006 0.000 1.097 155 V CA -0.356 61.944 62.300 0.001 0.000 0.906 155 V CB 1.936 33.762 31.823 0.006 0.000 1.015 155 V HN 0.456 nan 8.190 nan 0.000 0.427 156 S N 4.659 120.346 115.700 -0.022 0.000 2.693 156 S HA 0.589 5.057 4.470 -0.004 0.000 0.276 156 S C 1.087 175.638 174.600 -0.081 0.000 1.192 156 S CA -0.718 57.458 58.200 -0.041 0.000 0.994 156 S CB 1.112 64.285 63.200 -0.045 0.000 1.012 156 S HN 0.535 nan 8.310 nan 0.000 0.550 157 L N 0.157 121.290 121.223 -0.150 0.000 2.079 157 L HA -0.088 4.250 4.340 -0.004 0.000 0.210 157 L C 2.460 179.187 176.870 -0.238 0.000 1.081 157 L CA 0.868 55.518 54.840 -0.316 0.000 0.752 157 L CB -0.721 40.964 42.059 -0.622 0.000 0.896 157 L HN 0.631 nan 8.230 nan 0.000 0.433 158 L N 0.036 121.158 121.223 -0.167 0.000 2.046 158 L HA -0.207 4.130 4.340 -0.004 0.000 0.208 158 L C 2.085 178.894 176.870 -0.101 0.000 1.077 158 L CA 1.831 56.587 54.840 -0.141 0.000 0.747 158 L CB -0.780 41.181 42.059 -0.164 0.000 0.896 158 L HN 0.197 nan 8.230 nan 0.000 0.432 159 D N -0.961 119.393 120.400 -0.077 0.000 2.116 159 D HA -0.193 4.444 4.640 -0.004 0.000 0.193 159 D C 2.024 178.317 176.300 -0.011 0.000 0.998 159 D CA 2.058 56.033 54.000 -0.042 0.000 0.836 159 D CB -0.332 40.452 40.800 -0.027 0.000 0.951 159 D HN 0.362 nan 8.370 nan 0.000 0.449 160 T N 1.012 115.566 114.554 -0.001 0.000 2.777 160 T HA -0.108 4.240 4.350 -0.004 0.000 0.266 160 T C 1.901 176.656 174.700 0.092 0.000 1.040 160 T CA 0.398 62.530 62.100 0.052 0.000 1.141 160 T CB -0.294 68.619 68.868 0.074 0.000 0.868 160 T HN 0.009 nan 8.240 nan 0.000 0.444 161 L N 1.420 122.701 121.223 0.096 0.000 2.093 161 L HA -0.024 4.314 4.340 -0.004 0.000 0.208 161 L C 2.000 178.902 176.870 0.054 0.000 1.085 161 L CA 1.726 56.642 54.840 0.127 0.000 0.755 161 L CB -0.615 41.527 42.059 0.139 0.000 0.904 161 L HN 0.118 nan 8.230 nan 0.000 0.435 162 D N -0.668 119.733 120.400 0.002 0.000 2.144 162 D HA -0.117 4.521 4.640 -0.004 0.000 0.200 162 D C 2.059 178.349 176.300 -0.017 0.000 0.978 162 D CA 1.251 55.235 54.000 -0.027 0.000 0.833 162 D CB 0.332 41.094 40.800 -0.062 0.000 0.961 162 D HN 0.477 nan 8.370 nan 0.000 0.470 163 A N 0.678 123.512 122.820 0.023 0.000 1.873 163 A HA -0.099 4.218 4.320 -0.004 0.000 0.215 163 A C 2.442 180.094 177.584 0.113 0.000 1.186 163 A CA 0.737 52.811 52.037 0.063 0.000 0.616 163 A CB -0.760 18.314 19.000 0.123 0.000 0.823 163 A HN 0.215 nan 8.150 nan 0.000 0.442 164 L N -0.551 120.762 121.223 0.149 0.000 2.079 164 L HA -0.220 4.118 4.340 -0.004 0.000 0.210 164 L C 3.076 180.008 176.870 0.103 0.000 1.081 164 L CA 1.045 56.004 54.840 0.199 0.000 0.752 164 L CB -0.560 41.598 42.059 0.165 0.000 0.896 164 L HN 0.438 nan 8.230 nan 0.000 0.433 165 A N -0.144 122.692 122.820 0.027 0.000 1.940 165 A HA -0.297 4.021 4.320 -0.004 0.000 0.219 165 A C 2.286 179.811 177.584 -0.098 0.000 1.176 165 A CA 2.065 54.090 52.037 -0.021 0.000 0.631 165 A CB -0.576 18.410 19.000 -0.023 0.000 0.814 165 A HN 0.528 nan 8.150 nan 0.000 0.446 166 E N -1.389 118.682 120.200 -0.214 0.000 2.077 166 E HA -0.230 4.118 4.350 -0.004 0.000 0.193 166 E C 1.590 177.918 176.600 -0.454 0.000 0.989 166 E CA 1.575 57.730 56.400 -0.408 0.000 0.800 166 E CB -0.245 29.059 29.700 -0.660 0.000 0.746 166 E HN 0.759 nan 8.360 nan 0.000 0.452 167 Y N 0.357 120.649 120.300 -0.014 0.000 2.475 167 Y HA -0.026 4.518 4.550 -0.010 0.000 0.289 167 Y C 2.382 178.251 175.900 -0.052 0.000 1.121 167 Y CA 0.771 58.845 58.100 -0.044 0.000 1.257 167 Y CB -0.232 38.182 38.460 -0.076 0.000 1.026 167 Y HN 0.128 nan 8.280 nan 0.000 0.555 168 Q N 1.335 121.163 119.800 0.045 0.000 2.083 168 Q HA -0.204 4.133 4.340 -0.004 0.000 0.198 168 Q C 2.244 178.219 176.000 -0.043 0.000 0.969 168 Q CA 1.356 57.154 55.803 -0.009 0.000 0.838 168 Q CB -0.042 28.683 28.738 -0.021 0.000 0.900 168 Q HN 0.402 nan 8.270 nan 0.000 0.436 169 R N 0.466 120.933 120.500 -0.055 0.000 2.096 169 R HA -0.041 4.296 4.340 -0.004 0.000 0.235 169 R C 1.944 178.217 176.300 -0.045 0.000 1.127 169 R CA 1.668 57.733 56.100 -0.059 0.000 0.968 169 R CB -0.658 29.598 30.300 -0.073 0.000 0.861 169 R HN 0.253 nan 8.270 nan 0.000 0.440 170 A N -0.820 121.982 122.820 -0.029 0.000 2.168 170 A HA 0.230 4.548 4.320 -0.004 0.000 0.215 170 A C 1.626 179.216 177.584 0.010 0.000 1.152 170 A CA 0.841 52.882 52.037 0.007 0.000 0.716 170 A CB -0.587 18.451 19.000 0.063 0.000 0.794 170 A HN 0.650 nan 8.150 nan 0.000 0.465 171 G N -0.789 108.004 108.800 -0.012 0.000 2.157 171 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.248 171 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.248 171 G C 0.913 175.815 174.900 0.004 0.000 0.979 171 G CA 0.696 45.774 45.100 -0.036 0.000 0.650 171 G HN 0.514 nan 8.290 nan 0.000 0.529 172 K N -0.143 120.274 120.400 0.029 0.000 2.296 172 K HA 0.219 4.537 4.320 -0.004 0.000 0.200 172 K C 1.348 177.941 176.600 -0.010 0.000 1.048 172 K CA 1.284 57.580 56.287 0.013 0.000 0.966 172 K CB 0.182 32.652 32.500 -0.050 0.000 0.754 172 K HN 0.806 nan 8.250 nan 0.000 0.466 173 I N -2.650 117.918 120.570 -0.004 0.000 2.533 173 I HA 0.314 4.482 4.170 -0.004 0.000 0.290 173 I C 0.439 176.536 176.117 -0.034 0.000 1.056 173 I CA -0.965 60.337 61.300 0.004 0.000 1.057 173 I CB 2.214 40.222 38.000 0.013 0.000 1.240 173 I HN -0.216 nan 8.210 nan 0.000 0.423 174 R N 3.247 123.723 120.500 -0.040 0.000 2.055 174 R HA 0.183 4.520 4.340 -0.004 0.000 0.226 174 R C -0.423 175.488 176.300 -0.649 0.000 1.135 174 R CA 1.266 57.175 56.100 -0.318 0.000 0.959 174 R CB 0.001 30.183 30.300 -0.195 0.000 0.854 174 R HN 0.589 nan 8.270 nan 0.000 0.431 175 Y N -0.053 120.295 120.300 0.079 0.000 2.570 175 Y HA 0.449 4.973 4.550 -0.044 0.000 0.345 175 Y C -0.102 175.843 175.900 0.075 0.000 1.014 175 Y CA -1.526 56.614 58.100 0.067 0.000 1.063 175 Y CB 1.539 40.037 38.460 0.063 0.000 1.272 175 Y HN -0.055 nan 8.280 nan 0.000 0.477 176 I N -0.340 120.348 120.570 0.195 0.000 2.530 176 I HA 1.067 5.235 4.170 -0.004 0.000 0.297 176 I C -0.110 176.029 176.117 0.037 0.000 1.011 176 I CA -0.636 60.727 61.300 0.105 0.000 1.107 176 I CB 2.127 40.163 38.000 0.061 0.000 1.285 176 I HN 0.650 nan 8.210 nan 0.000 0.436 177 G N 3.647 112.433 108.800 -0.024 0.000 2.733 177 G HA2 0.715 4.672 3.960 -0.004 0.000 0.288 177 G HA3 0.715 4.672 3.960 -0.004 0.000 0.288 177 G C -0.923 173.883 174.900 -0.157 0.000 1.373 177 G CA -0.653 44.401 45.100 -0.076 0.000 0.895 177 G HN 0.918 nan 8.290 nan 0.000 0.479 178 V N -2.501 117.321 119.914 -0.153 0.000 3.113 178 V HA 0.956 5.074 4.120 -0.004 0.000 0.316 178 V C -0.107 175.981 176.094 -0.010 0.000 1.125 178 V CA -0.889 61.329 62.300 -0.138 0.000 1.026 178 V CB 1.518 33.207 31.823 -0.225 0.000 1.080 178 V HN 1.116 nan 8.190 nan 0.000 0.444 179 S N 0.863 116.599 115.700 0.060 0.000 2.541 179 S HA 0.501 4.968 4.470 -0.004 0.000 0.271 179 S C -0.287 174.440 174.600 0.211 0.000 1.133 179 S CA -0.267 58.028 58.200 0.158 0.000 0.876 179 S CB 1.050 64.351 63.200 0.167 0.000 1.105 179 S HN 1.202 nan 8.310 nan 0.000 0.470 180 N N 1.657 120.481 118.700 0.207 0.000 2.727 180 N HA -0.129 4.609 4.740 -0.004 0.000 0.249 180 N C -0.400 175.181 175.510 0.118 0.000 1.048 180 N CA 1.084 54.190 53.050 0.093 0.000 0.714 180 N CB -0.552 37.898 38.487 -0.061 0.000 0.959 180 N HN 0.653 nan 8.380 nan 0.000 0.544 181 E N -0.030 120.247 120.200 0.129 0.000 2.446 181 E HA 0.542 4.890 4.350 -0.004 0.000 0.251 181 E C 0.815 177.469 176.600 0.090 0.000 1.087 181 E CA -0.180 56.298 56.400 0.130 0.000 0.937 181 E CB 1.394 31.171 29.700 0.129 0.000 1.254 181 E HN 0.359 nan 8.360 nan 0.000 0.479 182 T N -3.732 110.873 114.554 0.084 0.000 2.858 182 T HA 0.609 4.956 4.350 -0.004 0.000 0.285 182 T C 0.924 175.620 174.700 -0.007 0.000 1.052 182 T CA -0.137 61.984 62.100 0.033 0.000 1.009 182 T CB 1.318 70.233 68.868 0.077 0.000 1.241 182 T HN 0.310 nan 8.240 nan 0.000 0.542 183 A N 0.243 123.031 122.820 -0.053 0.000 1.902 183 A HA 0.074 4.392 4.320 -0.004 0.000 0.217 183 A C 1.922 179.501 177.584 -0.009 0.000 1.181 183 A CA 1.670 53.664 52.037 -0.073 0.000 0.623 183 A CB -1.297 17.645 19.000 -0.096 0.000 0.818 183 A HN 0.868 nan 8.150 nan 0.000 0.443 184 F N 1.268 121.160 119.950 -0.098 0.000 2.095 184 F HA -0.079 4.447 4.527 -0.001 0.000 0.298 184 F C 2.257 178.028 175.800 -0.048 0.000 1.104 184 F CA 1.766 59.708 58.000 -0.097 0.000 1.232 184 F CB -0.797 38.106 39.000 -0.162 0.000 0.987 184 F HN 0.182 nan 8.300 nan 0.000 0.475 185 G N 0.121 108.854 108.800 -0.112 0.000 2.421 185 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.216 185 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.216 185 G C 1.756 176.637 174.900 -0.032 0.000 1.171 185 G CA 1.218 46.224 45.100 -0.157 0.000 0.775 185 G HN 0.366 nan 8.290 nan 0.000 0.543 186 V N 1.342 121.270 119.914 0.022 0.000 2.287 186 V HA -0.211 3.907 4.120 -0.004 0.000 0.248 186 V C 2.979 179.075 176.094 0.003 0.000 1.053 186 V CA 1.882 64.212 62.300 0.051 0.000 1.027 186 V CB -0.371 31.449 31.823 -0.005 0.000 0.646 186 V HN 0.284 nan 8.190 nan 0.000 0.447 187 M N -1.028 118.517 119.600 -0.093 0.000 2.213 187 M HA -0.097 4.381 4.480 -0.004 0.000 0.263 187 M C 2.302 178.528 176.300 -0.122 0.000 1.062 187 M CA 1.522 56.764 55.300 -0.096 0.000 1.105 187 M CB -1.214 31.323 32.600 -0.105 0.000 1.385 187 M HN 0.261 nan 8.290 nan 0.000 0.417 188 R N -0.512 119.805 120.500 -0.306 0.000 2.066 188 R HA -0.113 4.225 4.340 -0.004 0.000 0.232 188 R C 2.093 178.327 176.300 -0.110 0.000 1.131 188 R CA 1.432 57.346 56.100 -0.310 0.000 0.955 188 R CB -1.078 28.835 30.300 -0.645 0.000 0.851 188 R HN 0.390 nan 8.270 nan 0.000 0.432 189 Y N 1.058 121.281 120.300 -0.128 0.000 2.224 189 Y HA -0.144 4.405 4.550 -0.001 0.000 0.289 189 Y C 2.396 178.272 175.900 -0.040 0.000 1.146 189 Y CA 1.218 59.280 58.100 -0.064 0.000 1.182 189 Y CB -0.353 38.072 38.460 -0.058 0.000 0.983 189 Y HN -0.035 nan 8.280 nan 0.000 0.524 190 L N -1.388 119.905 121.223 0.118 0.000 2.109 190 L HA -0.217 4.121 4.340 -0.004 0.000 0.207 190 L C 2.412 179.308 176.870 0.044 0.000 1.086 190 L CA 1.617 56.488 54.840 0.052 0.000 0.760 190 L CB -0.680 41.390 42.059 0.019 0.000 0.910 190 L HN 0.302 nan 8.230 nan 0.000 0.437 191 H N 0.586 119.636 119.070 -0.033 0.000 2.319 191 H HA -0.171 4.383 4.556 -0.003 0.000 0.299 191 H C 2.148 177.466 175.328 -0.017 0.000 1.092 191 H CA 1.774 57.798 56.048 -0.040 0.000 1.302 191 H CB -0.097 29.626 29.762 -0.064 0.000 1.373 191 H HN 0.153 nan 8.280 nan 0.000 0.497 192 L N -0.182 120.975 121.223 -0.109 0.000 2.093 192 L HA -0.092 4.246 4.340 -0.004 0.000 0.208 192 L C 2.908 179.774 176.870 -0.007 0.000 1.085 192 L CA 0.899 55.710 54.840 -0.048 0.000 0.755 192 L CB -0.680 41.412 42.059 0.056 0.000 0.904 192 L HN 0.481 nan 8.230 nan 0.000 0.435 193 A N 0.058 122.879 122.820 0.001 0.000 1.902 193 A HA -0.298 4.019 4.320 -0.004 0.000 0.217 193 A C 1.969 179.530 177.584 -0.038 0.000 1.181 193 A CA 2.270 54.313 52.037 0.010 0.000 0.623 193 A CB -0.616 18.393 19.000 0.014 0.000 0.818 193 A HN 0.474 nan 8.150 nan 0.000 0.443 194 D N -0.962 119.383 120.400 -0.091 0.000 2.103 194 D HA -0.138 4.500 4.640 -0.004 0.000 0.199 194 D C 1.987 178.180 176.300 -0.177 0.000 0.978 194 D CA 1.550 55.486 54.000 -0.107 0.000 0.829 194 D CB -0.103 40.642 40.800 -0.091 0.000 0.981 194 D HN 0.433 nan 8.370 nan 0.000 0.464 195 K N -1.022 119.179 120.400 -0.333 0.000 2.057 195 K HA -0.128 4.190 4.320 -0.004 0.000 0.207 195 K C 1.249 177.547 176.600 -0.504 0.000 1.049 195 K CA 1.180 57.170 56.287 -0.494 0.000 0.931 195 K CB 0.035 32.044 32.500 -0.818 0.000 0.714 195 K HN 0.336 nan 8.250 nan 0.000 0.440 196 H N -0.584 118.412 119.070 -0.123 0.000 2.594 196 H HA 0.044 4.596 4.556 -0.006 0.000 0.279 196 H C -0.364 174.932 175.328 -0.055 0.000 1.042 196 H CA 0.324 56.325 56.048 -0.078 0.000 1.177 196 H CB 0.474 30.192 29.762 -0.072 0.000 1.524 196 H HN 0.306 nan 8.280 nan 0.000 0.537 197 D N 1.147 121.556 120.400 0.016 0.000 2.697 197 D HA -0.174 4.463 4.640 -0.004 0.000 0.238 197 D C -0.687 175.628 176.300 0.026 0.000 1.152 197 D CA 0.333 54.340 54.000 0.011 0.000 0.666 197 D CB -1.365 39.438 40.800 0.004 0.000 1.037 197 D HN 0.356 nan 8.370 nan 0.000 0.423 198 L N -0.218 121.026 121.223 0.035 0.000 2.286 198 L HA 0.680 5.018 4.340 -0.004 0.000 0.265 198 L C -1.707 175.181 176.870 0.029 0.000 1.012 198 L CA -2.239 52.621 54.840 0.033 0.000 0.818 198 L CB 1.412 43.499 42.059 0.047 0.000 1.337 198 L HN -0.103 nan 8.230 nan 0.000 0.438 199 P HA 0.116 nan 4.420 nan 0.000 0.269 199 P C -1.146 176.176 177.300 0.038 0.000 1.215 199 P CA -0.264 62.855 63.100 0.033 0.000 0.780 199 P CB 0.461 32.180 31.700 0.032 0.000 0.898 200 R N 2.370 122.887 120.500 0.029 0.000 2.294 200 R HA 0.371 4.709 4.340 -0.004 0.000 0.319 200 R C 0.292 176.592 176.300 -0.000 0.000 0.984 200 R CA -0.863 55.232 56.100 -0.008 0.000 0.861 200 R CB 0.240 30.497 30.300 -0.071 0.000 1.104 200 R HN 0.508 nan 8.270 nan 0.000 0.451 201 I N 2.179 122.729 120.570 -0.033 0.000 2.813 201 I HA 0.006 4.173 4.170 -0.004 0.000 0.287 201 I C 1.040 177.137 176.117 -0.033 0.000 1.196 201 I CA -0.304 60.959 61.300 -0.063 0.000 1.421 201 I CB 0.832 38.712 38.000 -0.199 0.000 1.365 201 I HN 0.486 nan 8.210 nan 0.000 0.591 202 V N 0.680 120.598 119.914 0.007 0.000 3.612 202 V HA 0.266 4.384 4.120 -0.004 0.000 0.268 202 V C 0.706 176.810 176.094 0.017 0.000 1.365 202 V CA 0.818 63.131 62.300 0.022 0.000 1.044 202 V CB -0.422 31.420 31.823 0.031 0.000 0.820 202 V HN 0.993 nan 8.190 nan 0.000 0.444 203 T N -0.823 113.733 114.554 0.003 0.000 2.896 203 T HA 0.756 5.103 4.350 -0.004 0.000 0.297 203 T C -1.056 173.649 174.700 0.008 0.000 1.108 203 T CA -0.415 61.692 62.100 0.011 0.000 1.004 203 T CB 2.752 71.623 68.868 0.006 0.000 1.159 203 T HN 0.392 nan 8.240 nan 0.000 0.499 204 I N 1.022 121.621 120.570 0.048 0.000 2.498 204 I HA 0.469 4.637 4.170 -0.004 0.000 0.290 204 I C -0.815 175.352 176.117 0.083 0.000 1.032 204 I CA -0.833 60.514 61.300 0.079 0.000 1.073 204 I CB 2.014 40.108 38.000 0.156 0.000 1.251 204 I HN 0.859 nan 8.210 nan 0.000 0.426 205 Q N 6.292 126.155 119.800 0.105 0.000 2.431 205 Q HA 0.404 4.742 4.340 -0.004 0.000 0.249 205 Q C -1.543 174.617 176.000 0.266 0.000 1.025 205 Q CA -0.502 55.397 55.803 0.160 0.000 0.835 205 Q CB 0.778 29.610 28.738 0.157 0.000 1.207 205 Q HN 0.657 nan 8.270 nan 0.000 0.490 206 N N 3.375 122.143 118.700 0.113 0.000 2.381 206 N HA 0.554 5.292 4.740 -0.004 0.000 0.294 206 N C -2.811 172.327 175.510 -0.620 0.000 1.216 206 N CA -1.777 51.237 53.050 -0.060 0.000 0.803 206 N CB 1.817 40.366 38.487 0.104 0.000 1.372 206 N HN 0.372 nan 8.380 nan 0.000 0.500 207 P HA 0.112 nan 4.420 nan 0.000 0.271 207 P C -1.443 175.700 177.300 -0.261 0.000 1.216 207 P CA 0.278 62.766 63.100 -1.019 0.000 0.771 207 P CB 0.382 31.714 31.700 -0.613 0.000 0.864 208 Y N 2.054 122.183 120.300 -0.286 0.000 2.358 208 Y HA 0.414 4.962 4.550 -0.002 0.000 0.324 208 Y C -0.962 174.897 175.900 -0.068 0.000 1.123 208 Y CA 0.067 58.089 58.100 -0.130 0.000 1.067 208 Y CB 1.600 39.964 38.460 -0.159 0.000 1.230 208 Y HN 0.692 nan 8.280 nan 0.000 0.429 209 S N 3.815 119.199 115.700 -0.526 0.000 2.661 209 S HA 0.371 4.839 4.470 -0.004 0.000 0.268 209 S C -0.031 174.294 174.600 -0.457 0.000 1.162 209 S CA -0.938 57.041 58.200 -0.368 0.000 0.817 209 S CB 0.803 63.849 63.200 -0.256 0.000 1.141 209 S HN 0.674 nan 8.310 nan 0.000 0.477 210 L N 0.346 121.294 121.223 -0.458 0.000 2.129 210 L HA -0.092 4.245 4.340 -0.004 0.000 0.212 210 L C 1.907 178.563 176.870 -0.357 0.000 1.087 210 L CA 1.420 55.844 54.840 -0.694 0.000 0.757 210 L CB -0.744 40.638 42.059 -1.129 0.000 0.896 210 L HN 0.604 nan 8.230 nan 0.000 0.434 211 L N -1.244 119.879 121.223 -0.167 0.000 2.509 211 L HA 0.063 4.401 4.340 -0.004 0.000 0.222 211 L C 0.556 177.514 176.870 0.147 0.000 1.123 211 L CA 0.137 55.025 54.840 0.081 0.000 0.856 211 L CB -0.091 42.053 42.059 0.142 0.000 0.985 211 L HN 0.229 nan 8.230 nan 0.000 0.456 212 N N 0.325 119.045 118.700 0.034 0.000 2.685 212 N HA 0.174 4.912 4.740 -0.004 0.000 0.252 212 N C -0.080 175.385 175.510 -0.075 0.000 1.261 212 N CA -0.218 52.871 53.050 0.064 0.000 0.768 212 N CB 0.768 39.289 38.487 0.057 0.000 1.304 212 N HN -0.070 nan 8.380 nan 0.000 0.536 213 R N 0.279 120.827 120.500 0.081 0.000 2.466 213 R HA 0.103 4.441 4.340 -0.004 0.000 0.279 213 R C 1.368 177.737 176.300 0.116 0.000 0.976 213 R CA 0.259 56.419 56.100 0.101 0.000 1.081 213 R CB 0.234 30.651 30.300 0.194 0.000 1.215 213 R HN 0.497 nan 8.270 nan 0.000 0.546 214 S N -0.052 115.433 115.700 -0.360 0.000 2.474 214 S HA -0.166 4.301 4.470 -0.004 0.000 0.235 214 S C 1.605 176.090 174.600 -0.191 0.000 0.997 214 S CA 0.485 58.221 58.200 -0.773 0.000 0.949 214 S CB -0.337 62.405 63.200 -0.764 0.000 0.766 214 S HN 0.404 nan 8.310 nan 0.000 0.517 215 F N 2.760 122.651 119.950 -0.099 0.000 2.236 215 F HA -0.112 4.411 4.527 -0.006 0.000 0.302 215 F C 2.116 177.795 175.800 -0.202 0.000 1.073 215 F CA 1.792 59.718 58.000 -0.122 0.000 1.336 215 F CB -0.315 38.642 39.000 -0.072 0.000 1.040 215 F HN 0.298 nan 8.300 nan 0.000 0.507 216 E N -0.769 119.486 120.200 0.091 0.000 2.268 216 E HA -0.141 4.207 4.350 -0.004 0.000 0.195 216 E C 2.239 178.830 176.600 -0.015 0.000 0.995 216 E CA 1.042 57.459 56.400 0.028 0.000 0.836 216 E CB -0.132 29.725 29.700 0.261 0.000 0.763 216 E HN 0.311 nan 8.360 nan 0.000 0.491 217 V N -0.041 119.858 119.914 -0.024 0.000 2.379 217 V HA -0.105 4.013 4.120 -0.004 0.000 0.245 217 V C 1.987 178.040 176.094 -0.068 0.000 1.044 217 V CA 1.987 64.290 62.300 0.004 0.000 1.036 217 V CB -0.125 31.713 31.823 0.024 0.000 0.664 217 V HN 0.440 nan 8.190 nan 0.000 0.453 218 G N -1.826 106.873 108.800 -0.169 0.000 2.659 218 G HA2 0.144 4.102 3.960 -0.004 0.000 0.197 218 G HA3 0.144 4.102 3.960 -0.004 0.000 0.197 218 G C 1.285 176.003 174.900 -0.304 0.000 1.099 218 G CA 0.013 45.005 45.100 -0.180 0.000 0.759 218 G HN 0.360 nan 8.290 nan 0.000 0.715 219 L N 0.892 121.767 121.223 -0.580 0.000 2.249 219 L HA 0.254 4.592 4.340 -0.004 0.000 0.207 219 L C 3.144 179.510 176.870 -0.840 0.000 1.090 219 L CA 0.864 55.154 54.840 -0.917 0.000 0.802 219 L CB 0.002 40.968 42.059 -1.822 0.000 0.947 219 L HN 0.230 nan 8.230 nan 0.000 0.453 220 A N -0.070 122.303 122.820 -0.746 0.000 1.940 220 A HA -0.269 4.048 4.320 -0.004 0.000 0.219 220 A C 2.222 179.718 177.584 -0.146 0.000 1.176 220 A CA 1.966 53.726 52.037 -0.461 0.000 0.631 220 A CB -0.421 18.250 19.000 -0.549 0.000 0.814 220 A HN 0.467 nan 8.150 nan 0.000 0.446 221 E N -0.220 119.920 120.200 -0.100 0.000 2.072 221 E HA -0.111 4.236 4.350 -0.004 0.000 0.191 221 E C 1.848 178.516 176.600 0.114 0.000 0.985 221 E CA 1.244 57.681 56.400 0.062 0.000 0.801 221 E CB -0.108 29.641 29.700 0.082 0.000 0.750 221 E HN 0.330 nan 8.360 nan 0.000 0.452 222 V N 0.817 120.730 119.914 -0.002 0.000 2.332 222 V HA -0.281 3.837 4.120 -0.004 0.000 0.248 222 V C 2.364 178.494 176.094 0.059 0.000 1.055 222 V CA 1.987 64.299 62.300 0.021 0.000 1.038 222 V CB -0.565 31.217 31.823 -0.068 0.000 0.651 222 V HN 0.252 nan 8.190 nan 0.000 0.450 223 S N -0.740 114.984 115.700 0.039 0.000 2.368 223 S HA -0.318 4.150 4.470 -0.004 0.000 0.225 223 S C 1.996 176.655 174.600 0.099 0.000 1.030 223 S CA 1.990 60.260 58.200 0.116 0.000 0.999 223 S CB -0.330 63.004 63.200 0.224 0.000 0.844 223 S HN 0.725 nan 8.310 nan 0.000 0.459 224 Q N -0.390 119.445 119.800 0.058 0.000 2.046 224 Q HA -0.123 4.215 4.340 -0.004 0.000 0.200 224 Q C 1.588 177.503 176.000 -0.141 0.000 0.975 224 Q CA 1.523 57.286 55.803 -0.067 0.000 0.836 224 Q CB -0.178 28.447 28.738 -0.188 0.000 0.896 224 Q HN 0.627 nan 8.270 nan 0.000 0.428 225 Y N -0.114 120.215 120.300 0.047 0.000 2.420 225 Y HA 0.019 4.567 4.550 -0.005 0.000 0.292 225 Y C 1.869 177.805 175.900 0.059 0.000 1.119 225 Y CA 0.776 58.903 58.100 0.044 0.000 1.229 225 Y CB 0.597 39.072 38.460 0.026 0.000 1.026 225 Y HN 0.148 nan 8.280 nan 0.000 0.554 226 E N -1.648 118.664 120.200 0.187 0.000 2.447 226 E HA 0.191 4.538 4.350 -0.004 0.000 0.204 226 E C 1.673 178.367 176.600 0.157 0.000 0.977 226 E CA 0.794 57.277 56.400 0.139 0.000 0.950 226 E CB 0.551 30.297 29.700 0.077 0.000 0.975 226 E HN 0.379 nan 8.360 nan 0.000 0.496 227 G N 1.451 110.343 108.800 0.153 0.000 2.157 227 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.248 227 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.248 227 G C 0.366 175.356 174.900 0.151 0.000 0.979 227 G CA 0.345 45.557 45.100 0.186 0.000 0.650 227 G HN 0.149 nan 8.290 nan 0.000 0.529 228 V N 1.462 121.437 119.914 0.102 0.000 2.387 228 V HA 0.386 4.503 4.120 -0.004 0.000 0.260 228 V C 0.646 176.809 176.094 0.114 0.000 1.054 228 V CA 0.067 62.414 62.300 0.078 0.000 0.967 228 V CB 1.052 32.901 31.823 0.044 0.000 1.036 228 V HN 0.422 nan 8.190 nan 0.000 0.481 229 E N 2.971 123.226 120.200 0.092 0.000 2.248 229 E HA 0.460 4.808 4.350 -0.004 0.000 0.272 229 E C -0.713 175.906 176.600 0.030 0.000 1.008 229 E CA -1.012 55.433 56.400 0.074 0.000 0.856 229 E CB 2.064 31.781 29.700 0.028 0.000 1.120 229 E HN 0.467 nan 8.360 nan 0.000 0.397 230 L N 3.228 124.434 121.223 -0.030 0.000 2.319 230 L HA 0.218 4.555 4.340 -0.004 0.000 0.280 230 L C -1.184 175.577 176.870 -0.181 0.000 1.099 230 L CA 0.239 54.972 54.840 -0.179 0.000 0.828 230 L CB 0.319 42.056 42.059 -0.536 0.000 1.150 230 L HN 0.421 nan 8.230 nan 0.000 0.442 231 L N 6.650 127.808 121.223 -0.108 0.000 2.270 231 L HA 0.529 4.867 4.340 -0.004 0.000 0.286 231 L C 0.381 177.223 176.870 -0.046 0.000 1.059 231 L CA -0.515 54.284 54.840 -0.067 0.000 0.839 231 L CB 0.788 42.843 42.059 -0.007 0.000 1.221 231 L HN 0.802 nan 8.230 nan 0.000 0.431 232 A N 3.971 126.740 122.820 -0.086 0.000 2.363 232 A HA 0.531 4.849 4.320 -0.004 0.000 0.270 232 A C -0.780 176.854 177.584 0.084 0.000 1.121 232 A CA -0.220 51.784 52.037 -0.054 0.000 0.800 232 A CB 0.309 19.273 19.000 -0.060 0.000 1.052 232 A HN 0.628 nan 8.150 nan 0.000 0.493 233 Y N -0.042 120.282 120.300 0.040 0.000 2.562 233 Y HA 0.597 5.144 4.550 -0.006 0.000 0.343 233 Y C 0.335 176.278 175.900 0.071 0.000 1.025 233 Y CA -1.247 56.890 58.100 0.062 0.000 1.082 233 Y CB 0.854 39.374 38.460 0.100 0.000 1.264 233 Y HN 0.837 nan 8.280 nan 0.000 0.478 234 S N 0.223 116.165 115.700 0.402 0.000 3.628 234 S HA -0.244 4.224 4.470 -0.004 0.000 0.373 234 S C 0.676 175.262 174.600 -0.024 0.000 0.968 234 S CA 0.740 59.071 58.200 0.219 0.000 1.215 234 S CB -1.941 61.473 63.200 0.357 0.000 0.912 234 S HN 0.854 nan 8.310 nan 0.000 0.495 235 C N 0.088 119.385 119.300 -0.005 0.000 2.500 235 C HA 0.118 4.576 4.460 -0.004 0.000 0.273 235 C C 1.945 176.871 174.990 -0.107 0.000 1.428 235 C CA 0.264 59.252 59.018 -0.050 0.000 1.766 235 C CB -1.063 26.676 27.740 -0.002 0.000 1.817 235 C HN 0.765 nan 8.230 nan 0.000 0.543 236 L N 0.532 121.687 121.223 -0.113 0.000 2.769 236 L HA 0.252 4.590 4.340 -0.004 0.000 0.240 236 L C 1.546 178.270 176.870 -0.245 0.000 1.163 236 L CA 0.426 55.188 54.840 -0.129 0.000 0.962 236 L CB -0.590 41.436 42.059 -0.055 0.000 1.258 236 L HN 0.406 nan 8.230 nan 0.000 0.513 237 G N 0.013 108.500 108.800 -0.522 0.000 2.338 237 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.296 237 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.296 237 G C 0.339 174.833 174.900 -0.677 0.000 1.040 237 G CA 0.137 44.495 45.100 -1.238 0.000 1.004 237 G HN 0.282 nan 8.290 nan 0.000 0.509 238 F N -2.391 117.323 119.950 -0.394 0.000 2.794 238 F HA -0.243 4.281 4.527 -0.005 0.000 0.335 238 F C 2.028 177.808 175.800 -0.034 0.000 0.653 238 F CA 2.401 60.318 58.000 -0.139 0.000 1.266 238 F CB -1.629 37.356 39.000 -0.025 0.000 1.666 238 F HN 1.947 nan 8.300 nan 0.000 0.314 239 G N -1.226 107.649 108.800 0.125 0.000 2.201 239 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.212 239 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.212 239 G C 0.988 176.001 174.900 0.188 0.000 0.994 239 G CA 0.940 46.118 45.100 0.131 0.000 0.644 239 G HN 1.019 nan 8.290 nan 0.000 0.508 240 T N -0.323 114.360 114.554 0.215 0.000 2.867 240 T HA 0.117 4.465 4.350 -0.004 0.000 0.268 240 T C 2.324 177.095 174.700 0.118 0.000 1.057 240 T CA 1.372 63.628 62.100 0.260 0.000 1.136 240 T CB -0.215 68.772 68.868 0.198 0.000 0.874 240 T HN 0.388 nan 8.240 nan 0.000 0.466 241 L N 2.222 123.458 121.223 0.022 0.000 2.622 241 L HA 0.048 4.386 4.340 -0.004 0.000 0.233 241 L C 2.851 179.725 176.870 0.006 0.000 1.156 241 L CA 1.154 55.993 54.840 -0.002 0.000 0.866 241 L CB -0.828 41.185 42.059 -0.077 0.000 0.980 241 L HN 0.554 nan 8.230 nan 0.000 0.448 242 T N -4.348 110.211 114.554 0.008 0.000 3.088 242 T HA 0.115 4.463 4.350 -0.004 0.000 0.259 242 T C 1.594 176.287 174.700 -0.012 0.000 1.122 242 T CA 0.581 62.673 62.100 -0.012 0.000 1.095 242 T CB 0.310 69.155 68.868 -0.038 0.000 0.930 242 T HN 0.433 nan 8.240 nan 0.000 0.508 243 G N 2.576 111.383 108.800 0.011 0.000 2.159 243 G HA2 -0.355 3.603 3.960 -0.004 0.000 0.256 243 G HA3 -0.355 3.603 3.960 -0.004 0.000 0.256 243 G C 0.795 175.675 174.900 -0.033 0.000 0.977 243 G CA 0.568 45.676 45.100 0.014 0.000 0.652 243 G HN 0.786 nan 8.290 nan 0.000 0.531 244 K N -0.535 119.786 120.400 -0.132 0.000 2.442 244 K HA 0.057 4.375 4.320 -0.004 0.000 0.198 244 K C 1.325 177.715 176.600 -0.349 0.000 1.042 244 K CA 1.307 57.420 56.287 -0.290 0.000 0.958 244 K CB -0.113 32.117 32.500 -0.451 0.000 0.766 244 K HN 0.435 nan 8.250 nan 0.000 0.474 245 Y N 1.340 121.652 120.300 0.020 0.000 2.507 245 Y HA 0.328 4.875 4.550 -0.004 0.000 0.254 245 Y C 0.500 176.411 175.900 0.018 0.000 1.171 245 Y CA -0.756 57.359 58.100 0.025 0.000 1.238 245 Y CB 0.306 38.790 38.460 0.041 0.000 1.148 245 Y HN -0.130 nan 8.280 nan 0.000 0.525 246 L N 1.190 122.481 121.223 0.113 0.000 2.461 246 L HA -0.004 4.334 4.340 -0.004 0.000 0.272 246 L C 0.354 177.259 176.870 0.057 0.000 1.197 246 L CA 0.105 54.990 54.840 0.075 0.000 0.836 246 L CB 0.206 42.290 42.059 0.041 0.000 1.105 246 L HN 0.404 nan 8.230 nan 0.000 0.477 247 N N 2.507 121.234 118.700 0.045 0.000 2.738 247 N HA -0.187 4.551 4.740 -0.004 0.000 0.249 247 N C 0.812 176.347 175.510 0.041 0.000 1.047 247 N CA 1.036 54.106 53.050 0.033 0.000 0.707 247 N CB -1.273 37.227 38.487 0.022 0.000 0.937 247 N HN 1.073 nan 8.380 nan 0.000 0.545 248 G N -1.961 106.872 108.800 0.056 0.000 2.168 248 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.263 248 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.263 248 G C 0.383 175.329 174.900 0.077 0.000 0.977 248 G CA 1.067 46.203 45.100 0.061 0.000 0.659 248 G HN 1.282 nan 8.290 nan 0.000 0.533 249 A N -0.305 122.567 122.820 0.086 0.000 2.477 249 A HA 0.623 4.941 4.320 -0.004 0.000 0.246 249 A C 0.575 178.247 177.584 0.147 0.000 1.078 249 A CA 0.713 52.796 52.037 0.077 0.000 0.770 249 A CB 0.292 19.309 19.000 0.028 0.000 1.011 249 A HN 0.483 nan 8.150 nan 0.000 0.494 250 K N 3.180 123.645 120.400 0.107 0.000 2.687 250 K HA 0.313 4.631 4.320 -0.004 0.000 0.197 250 K C -2.850 173.790 176.600 0.065 0.000 1.049 250 K CA -1.343 55.034 56.287 0.150 0.000 1.030 250 K CB 1.197 33.767 32.500 0.117 0.000 1.261 250 K HN 0.483 nan 8.250 nan 0.000 0.565 251 P HA -0.024 nan 4.420 nan 0.000 0.265 251 P C -0.363 176.928 177.300 -0.015 0.000 1.193 251 P CA -0.218 62.858 63.100 -0.040 0.000 0.765 251 P CB 0.744 32.368 31.700 -0.127 0.000 0.823 252 A N 2.762 125.569 122.820 -0.021 0.000 2.520 252 A HA 0.438 4.756 4.320 -0.004 0.000 0.245 252 A C 1.528 179.093 177.584 -0.031 0.000 1.072 252 A CA 0.627 52.650 52.037 -0.023 0.000 0.761 252 A CB -1.080 17.906 19.000 -0.023 0.000 1.004 252 A HN 0.913 nan 8.150 nan 0.000 0.499 253 G N 0.613 109.390 108.800 -0.039 0.000 2.176 253 G HA2 0.133 4.090 3.960 -0.004 0.000 0.253 253 G HA3 0.133 4.090 3.960 -0.004 0.000 0.253 253 G C 0.578 175.460 174.900 -0.030 0.000 0.979 253 G CA 0.501 45.575 45.100 -0.044 0.000 0.641 253 G HN 2.161 nan 8.290 nan 0.000 0.530 254 A N -0.071 122.747 122.820 -0.004 0.000 2.322 254 A HA 0.781 5.099 4.320 -0.004 0.000 0.269 254 A C 1.350 179.000 177.584 0.109 0.000 1.094 254 A CA 0.945 53.015 52.037 0.054 0.000 0.807 254 A CB 0.404 19.433 19.000 0.049 0.000 1.047 254 A HN 0.568 nan 8.150 nan 0.000 0.487 255 R N 0.620 121.215 120.500 0.158 0.000 2.133 255 R HA -0.217 4.121 4.340 -0.004 0.000 0.245 255 R C 0.955 177.401 176.300 0.244 0.000 1.137 255 R CA 2.474 58.689 56.100 0.192 0.000 0.947 255 R CB -0.216 30.112 30.300 0.047 0.000 0.865 255 R HN 0.838 nan 8.270 nan 0.000 0.437 256 N N -0.774 118.074 118.700 0.247 0.000 2.457 256 N HA -0.054 4.684 4.740 -0.004 0.000 0.180 256 N C 1.270 176.840 175.510 0.098 0.000 1.050 256 N CA 1.209 54.327 53.050 0.112 0.000 0.906 256 N CB 0.005 38.303 38.487 -0.315 0.000 0.968 256 N HN 0.283 nan 8.380 nan 0.000 0.445 257 T N 0.883 115.529 114.554 0.153 0.000 2.852 257 T HA 0.142 4.490 4.350 -0.004 0.000 0.256 257 T C 2.064 176.733 174.700 -0.051 0.000 1.038 257 T CA 0.429 62.576 62.100 0.079 0.000 1.141 257 T CB -0.002 68.926 68.868 0.101 0.000 0.869 257 T HN 0.082 nan 8.240 nan 0.000 0.439 258 L N -0.456 120.652 121.223 -0.192 0.000 2.072 258 L HA 0.098 4.436 4.340 -0.004 0.000 0.205 258 L C 0.058 176.605 176.870 -0.538 0.000 1.079 258 L CA 0.975 55.502 54.840 -0.523 0.000 0.752 258 L CB -0.112 41.320 42.059 -1.044 0.000 0.906 258 L HN 0.204 nan 8.230 nan 0.000 0.436 259 F N -0.842 119.178 119.950 0.115 0.000 2.451 259 F HA 0.186 4.711 4.527 -0.003 0.000 0.367 259 F C 1.239 177.080 175.800 0.069 0.000 1.100 259 F CA -1.060 56.982 58.000 0.070 0.000 1.171 259 F CB 0.505 39.571 39.000 0.109 0.000 1.405 259 F HN -0.139 nan 8.300 nan 0.000 0.482 260 S N 0.086 115.875 115.700 0.149 0.000 2.603 260 S HA -0.096 4.371 4.470 -0.004 0.000 0.229 260 S C 1.926 176.563 174.600 0.062 0.000 0.972 260 S CA 0.358 58.615 58.200 0.095 0.000 0.935 260 S CB -0.281 62.947 63.200 0.046 0.000 0.769 260 S HN 0.648 nan 8.310 nan 0.000 0.536 261 R N -0.183 120.314 120.500 -0.005 0.000 2.236 261 R HA 0.195 4.533 4.340 -0.004 0.000 0.208 261 R C -0.571 175.689 176.300 -0.066 0.000 1.036 261 R CA 0.207 56.244 56.100 -0.104 0.000 1.001 261 R CB -0.057 30.100 30.300 -0.238 0.000 0.896 261 R HN 0.378 nan 8.270 nan 0.000 0.464 262 F N 1.081 121.089 119.950 0.097 0.000 2.494 262 F HA 0.070 4.594 4.527 -0.004 0.000 0.351 262 F C 1.113 177.036 175.800 0.205 0.000 1.205 262 F CA 0.172 58.283 58.000 0.185 0.000 1.125 262 F CB 1.295 40.386 39.000 0.151 0.000 1.268 262 F HN -0.037 nan 8.300 nan 0.000 0.593 263 T N -1.265 113.476 114.554 0.311 0.000 3.040 263 T HA 0.118 4.466 4.350 -0.004 0.000 0.266 263 T C 1.905 176.624 174.700 0.032 0.000 1.005 263 T CA -0.307 61.880 62.100 0.145 0.000 0.906 263 T CB -0.073 68.831 68.868 0.061 0.000 1.082 263 T HN 0.477 nan 8.240 nan 0.000 0.531 264 R N 0.357 120.848 120.500 -0.015 0.000 2.127 264 R HA -0.069 4.268 4.340 -0.004 0.000 0.238 264 R C 0.256 176.104 176.300 -0.753 0.000 1.134 264 R CA 1.399 57.236 56.100 -0.438 0.000 0.975 264 R CB -0.162 29.730 30.300 -0.680 0.000 0.865 264 R HN 0.542 nan 8.270 nan 0.000 0.447 265 Y N -1.388 118.827 120.300 -0.143 0.000 2.720 265 Y HA 0.314 4.861 4.550 -0.004 0.000 0.268 265 Y C 0.638 176.506 175.900 -0.054 0.000 1.142 265 Y CA -0.384 57.642 58.100 -0.122 0.000 1.193 265 Y CB 1.171 39.520 38.460 -0.185 0.000 1.176 265 Y HN -0.056 nan 8.280 nan 0.000 0.542 266 S N -0.858 114.851 115.700 0.016 0.000 2.629 266 S HA 0.216 4.683 4.470 -0.004 0.000 0.236 266 S C 1.237 175.836 174.600 -0.002 0.000 1.010 266 S CA -0.152 58.054 58.200 0.010 0.000 0.981 266 S CB 0.291 63.495 63.200 0.008 0.000 0.919 266 S HN 0.521 nan 8.310 nan 0.000 0.514 267 G N 1.175 109.968 108.800 -0.011 0.000 2.636 267 G HA2 0.214 4.172 3.960 -0.004 0.000 0.246 267 G HA3 0.214 4.172 3.960 -0.004 0.000 0.246 267 G C 0.538 175.435 174.900 -0.005 0.000 1.216 267 G CA -0.309 44.786 45.100 -0.008 0.000 0.854 267 G HN 0.342 nan 8.290 nan 0.000 0.572 268 E N -0.270 119.930 120.200 -0.000 0.000 2.058 268 E HA -0.206 4.142 4.350 -0.004 0.000 0.194 268 E C 2.259 178.850 176.600 -0.015 0.000 0.997 268 E CA 1.408 57.807 56.400 -0.002 0.000 0.801 268 E CB 0.036 29.742 29.700 0.010 0.000 0.746 268 E HN 0.498 nan 8.360 nan 0.000 0.450 269 Q N -0.215 119.590 119.800 0.007 0.000 2.119 269 Q HA -0.092 4.246 4.340 -0.004 0.000 0.201 269 Q C 2.310 178.246 176.000 -0.107 0.000 0.972 269 Q CA 1.610 57.418 55.803 0.008 0.000 0.847 269 Q CB -0.536 28.270 28.738 0.113 0.000 0.903 269 Q HN 0.312 nan 8.270 nan 0.000 0.433 270 T N 1.823 116.356 114.554 -0.035 0.000 2.720 270 T HA -0.179 4.168 4.350 -0.004 0.000 0.268 270 T C 1.880 176.536 174.700 -0.073 0.000 1.037 270 T CA 1.384 63.471 62.100 -0.021 0.000 1.144 270 T CB -0.083 68.809 68.868 0.041 0.000 0.864 270 T HN 0.355 nan 8.240 nan 0.000 0.444 271 Q N 0.470 120.230 119.800 -0.065 0.000 2.124 271 Q HA -0.073 4.265 4.340 -0.004 0.000 0.202 271 Q C 2.408 178.322 176.000 -0.143 0.000 0.977 271 Q CA 1.115 56.883 55.803 -0.059 0.000 0.850 271 Q CB -0.127 28.596 28.738 -0.026 0.000 0.901 271 Q HN 0.498 nan 8.270 nan 0.000 0.429 272 K N 0.363 120.613 120.400 -0.251 0.000 2.097 272 K HA -0.104 4.214 4.320 -0.004 0.000 0.206 272 K C 2.083 178.264 176.600 -0.698 0.000 1.049 272 K CA 1.130 57.169 56.287 -0.414 0.000 0.933 272 K CB -0.129 32.110 32.500 -0.435 0.000 0.717 272 K HN 0.119 nan 8.250 nan 0.000 0.442 273 A N 1.039 123.339 122.820 -0.866 0.000 1.898 273 A HA -0.099 4.219 4.320 -0.004 0.000 0.216 273 A C 2.371 179.778 177.584 -0.294 0.000 1.181 273 A CA 1.181 52.785 52.037 -0.722 0.000 0.620 273 A CB -0.595 18.223 19.000 -0.304 0.000 0.819 273 A HN 0.054 nan 8.150 nan 0.000 0.442 274 V N -0.003 119.859 119.914 -0.086 0.000 2.287 274 V HA -0.293 3.825 4.120 -0.004 0.000 0.248 274 V C 3.086 179.180 176.094 -0.000 0.000 1.053 274 V CA 2.065 64.401 62.300 0.060 0.000 1.027 274 V CB -1.250 30.608 31.823 0.059 0.000 0.646 274 V HN 0.619 nan 8.190 nan 0.000 0.447 275 A N -0.139 122.639 122.820 -0.069 0.000 1.908 275 A HA -0.175 4.143 4.320 -0.004 0.000 0.218 275 A C 2.415 179.956 177.584 -0.071 0.000 1.181 275 A CA 2.297 54.303 52.037 -0.051 0.000 0.627 275 A CB -0.810 18.154 19.000 -0.060 0.000 0.818 275 A HN 0.605 nan 8.150 nan 0.000 0.445 276 A N -1.377 121.341 122.820 -0.169 0.000 1.902 276 A HA -0.046 4.272 4.320 -0.004 0.000 0.217 276 A C 2.077 179.553 177.584 -0.180 0.000 1.181 276 A CA 1.597 53.519 52.037 -0.192 0.000 0.623 276 A CB -0.766 18.079 19.000 -0.259 0.000 0.818 276 A HN 0.572 nan 8.150 nan 0.000 0.443 277 Y N -0.284 120.005 120.300 -0.017 0.000 2.200 277 Y HA -0.111 4.438 4.550 -0.003 0.000 0.290 277 Y C 2.597 178.489 175.900 -0.014 0.000 1.137 277 Y CA 0.982 59.065 58.100 -0.029 0.000 1.163 277 Y CB -0.874 37.547 38.460 -0.066 0.000 0.988 277 Y HN 0.079 nan 8.280 nan 0.000 0.518 278 V N 0.338 120.330 119.914 0.130 0.000 2.407 278 V HA -0.303 3.815 4.120 -0.004 0.000 0.248 278 V C 2.027 178.160 176.094 0.065 0.000 1.055 278 V CA 2.222 64.570 62.300 0.079 0.000 1.049 278 V CB -0.670 31.184 31.823 0.052 0.000 0.662 278 V HN 0.376 nan 8.190 nan 0.000 0.455 279 D N 0.062 120.491 120.400 0.048 0.000 2.117 279 D HA -0.173 4.464 4.640 -0.004 0.000 0.197 279 D C 1.969 178.318 176.300 0.082 0.000 0.987 279 D CA 1.484 55.511 54.000 0.045 0.000 0.829 279 D CB -0.151 40.661 40.800 0.021 0.000 0.961 279 D HN 0.449 nan 8.370 nan 0.000 0.460 280 I N 0.510 121.144 120.570 0.107 0.000 2.179 280 I HA -0.263 3.904 4.170 -0.004 0.000 0.242 280 I C 2.556 178.800 176.117 0.212 0.000 1.088 280 I CA 1.112 62.519 61.300 0.179 0.000 1.357 280 I CB -0.486 37.598 38.000 0.140 0.000 1.051 280 I HN 0.091 nan 8.210 nan 0.000 0.409 281 A N 1.043 123.943 122.820 0.134 0.000 1.883 281 A HA -0.211 4.106 4.320 -0.004 0.000 0.217 281 A C 2.426 180.078 177.584 0.112 0.000 1.186 281 A CA 1.540 53.645 52.037 0.113 0.000 0.624 281 A CB -0.582 18.461 19.000 0.072 0.000 0.822 281 A HN 0.302 nan 8.150 nan 0.000 0.444 282 R N -0.709 119.839 120.500 0.081 0.000 2.081 282 R HA -0.080 4.257 4.340 -0.004 0.000 0.235 282 R C 2.318 178.643 176.300 0.041 0.000 1.131 282 R CA 1.415 57.546 56.100 0.051 0.000 0.960 282 R CB -0.420 29.899 30.300 0.033 0.000 0.856 282 R HN 0.523 nan 8.270 nan 0.000 0.436 283 R N -0.187 120.341 120.500 0.046 0.000 2.115 283 R HA -0.056 4.282 4.340 -0.004 0.000 0.230 283 R C 1.512 177.730 176.300 -0.136 0.000 1.111 283 R CA 0.903 56.976 56.100 -0.044 0.000 0.976 283 R CB -0.090 30.169 30.300 -0.068 0.000 0.870 283 R HN 0.444 nan 8.270 nan 0.000 0.445 284 H N -0.942 118.142 119.070 0.022 0.000 2.524 284 H HA 0.131 4.685 4.556 -0.004 0.000 0.280 284 H C 0.908 176.249 175.328 0.021 0.000 1.018 284 H CA 0.610 56.672 56.048 0.024 0.000 1.165 284 H CB 0.806 30.586 29.762 0.030 0.000 1.411 284 H HN 0.435 nan 8.280 nan 0.000 0.569 285 G N 1.478 110.332 108.800 0.089 0.000 2.179 285 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.257 285 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.257 285 G C 0.102 175.041 174.900 0.065 0.000 1.010 285 G CA 0.161 45.297 45.100 0.059 0.000 0.736 285 G HN 0.273 nan 8.290 nan 0.000 0.513 286 L N -0.046 121.226 121.223 0.081 0.000 2.344 286 L HA 0.483 4.821 4.340 -0.004 0.000 0.272 286 L C 0.416 177.313 176.870 0.045 0.000 1.035 286 L CA -1.036 53.841 54.840 0.062 0.000 0.807 286 L CB 1.283 43.382 42.059 0.066 0.000 1.237 286 L HN 0.183 nan 8.230 nan 0.000 0.442 287 D N 2.192 122.612 120.400 0.033 0.000 2.348 287 D HA 0.109 4.747 4.640 -0.004 0.000 0.253 287 D C -1.905 174.407 176.300 0.019 0.000 1.161 287 D CA -1.484 52.529 54.000 0.022 0.000 0.876 287 D CB 2.153 42.964 40.800 0.017 0.000 1.160 287 D HN 0.213 nan 8.370 nan 0.000 0.459 288 P HA -0.120 nan 4.420 nan 0.000 0.216 288 P C 0.965 178.263 177.300 -0.002 0.000 1.150 288 P CA 1.212 64.322 63.100 0.016 0.000 0.837 288 P CB 0.168 31.880 31.700 0.019 0.000 0.786 289 A N -0.209 122.607 122.820 -0.006 0.000 1.873 289 A HA -0.247 4.071 4.320 -0.004 0.000 0.215 289 A C 2.255 179.831 177.584 -0.012 0.000 1.186 289 A CA 1.559 53.587 52.037 -0.015 0.000 0.616 289 A CB -1.302 17.690 19.000 -0.015 0.000 0.823 289 A HN 0.192 nan 8.150 nan 0.000 0.442 290 Q N -1.286 118.512 119.800 -0.002 0.000 2.119 290 Q HA -0.131 4.207 4.340 -0.004 0.000 0.201 290 Q C 2.182 178.184 176.000 0.003 0.000 0.972 290 Q CA 1.471 57.274 55.803 0.000 0.000 0.847 290 Q CB -0.278 28.466 28.738 0.010 0.000 0.903 290 Q HN 0.793 nan 8.270 nan 0.000 0.433 291 M N 0.425 120.029 119.600 0.007 0.000 2.117 291 M HA -0.188 4.290 4.480 -0.004 0.000 0.262 291 M C 2.113 178.419 176.300 0.009 0.000 1.065 291 M CA 1.739 57.046 55.300 0.012 0.000 1.114 291 M CB -0.126 32.478 32.600 0.008 0.000 1.361 291 M HN 0.239 nan 8.290 nan 0.000 0.408 292 A N 0.624 123.427 122.820 -0.027 0.000 1.902 292 A HA -0.151 4.166 4.320 -0.004 0.000 0.217 292 A C 1.985 179.578 177.584 0.014 0.000 1.181 292 A CA 1.603 53.608 52.037 -0.054 0.000 0.623 292 A CB -0.980 17.962 19.000 -0.098 0.000 0.818 292 A HN 0.608 nan 8.150 nan 0.000 0.443 293 L N -0.981 120.241 121.223 -0.000 0.000 2.056 293 L HA -0.135 4.203 4.340 -0.004 0.000 0.207 293 L C 3.075 179.942 176.870 -0.005 0.000 1.078 293 L CA 0.994 55.831 54.840 -0.006 0.000 0.749 293 L CB -0.564 41.480 42.059 -0.025 0.000 0.901 293 L HN 0.415 nan 8.230 nan 0.000 0.433 294 A N -0.222 122.600 122.820 0.002 0.000 1.972 294 A HA -0.255 4.062 4.320 -0.004 0.000 0.219 294 A C 2.170 179.750 177.584 -0.006 0.000 1.169 294 A CA 1.314 53.342 52.037 -0.015 0.000 0.635 294 A CB -0.782 18.217 19.000 -0.001 0.000 0.810 294 A HN 0.406 nan 8.150 nan 0.000 0.446 295 F N 0.731 120.634 119.950 -0.079 0.000 2.134 295 F HA -0.164 4.361 4.527 -0.003 0.000 0.299 295 F C 2.174 177.946 175.800 -0.047 0.000 1.097 295 F CA 2.013 59.969 58.000 -0.074 0.000 1.264 295 F CB -0.274 38.660 39.000 -0.110 0.000 1.001 295 F HN 0.032 nan 8.300 nan 0.000 0.479 296 V N 0.856 120.760 119.914 -0.016 0.000 2.358 296 V HA -0.250 3.867 4.120 -0.004 0.000 0.246 296 V C 2.577 178.519 176.094 -0.255 0.000 1.047 296 V CA 2.111 64.374 62.300 -0.061 0.000 1.035 296 V CB -0.789 31.084 31.823 0.083 0.000 0.658 296 V HN 0.312 nan 8.190 nan 0.000 0.452 297 R N 0.929 121.309 120.500 -0.200 0.000 2.120 297 R HA -0.184 4.154 4.340 -0.004 0.000 0.234 297 R C 2.458 178.594 176.300 -0.272 0.000 1.123 297 R CA 1.704 57.673 56.100 -0.219 0.000 0.975 297 R CB -0.196 30.011 30.300 -0.155 0.000 0.866 297 R HN 0.656 nan 8.270 nan 0.000 0.446 298 R N 0.188 120.512 120.500 -0.293 0.000 2.307 298 R HA 0.019 4.356 4.340 -0.004 0.000 0.199 298 R C -0.147 175.923 176.300 -0.384 0.000 1.000 298 R CA 0.230 56.160 56.100 -0.283 0.000 1.023 298 R CB 0.037 30.194 30.300 -0.239 0.000 0.908 298 R HN 0.091 nan 8.270 nan 0.000 0.473 299 Q N 1.912 121.369 119.800 -0.573 0.000 2.332 299 Q HA 0.108 4.446 4.340 -0.004 0.000 0.263 299 Q C -1.692 173.864 176.000 -0.740 0.000 0.979 299 Q CA -2.289 53.024 55.803 -0.816 0.000 0.885 299 Q CB 1.156 29.028 28.738 -1.444 0.000 1.218 299 Q HN 0.096 nan 8.270 nan 0.000 0.405 300 P HA -0.085 nan 4.420 nan 0.000 0.229 300 P C 0.650 177.837 177.300 -0.190 0.000 1.160 300 P CA 0.930 63.882 63.100 -0.248 0.000 0.777 300 P CB -0.001 31.647 31.700 -0.087 0.000 0.814 301 F N -1.824 118.044 119.950 -0.136 0.000 2.765 301 F HA 0.272 4.796 4.527 -0.006 0.000 0.302 301 F C 0.493 176.131 175.800 -0.270 0.000 1.111 301 F CA -0.728 57.195 58.000 -0.129 0.000 1.359 301 F CB -1.119 37.871 39.000 -0.016 0.000 1.097 301 F HN -0.400 nan 8.300 nan 0.000 0.577 302 V N 1.845 121.432 119.914 -0.545 0.000 2.385 302 V HA 0.525 4.642 4.120 -0.004 0.000 0.269 302 V C 1.100 176.888 176.094 -0.510 0.000 1.043 302 V CA 0.114 62.124 62.300 -0.484 0.000 0.906 302 V CB 0.495 31.982 31.823 -0.561 0.000 0.995 302 V HN 0.415 nan 8.190 nan 0.000 0.467 303 A N 4.179 126.697 122.820 -0.503 0.000 1.903 303 A HA 0.250 4.567 4.320 -0.004 0.000 0.213 303 A C 1.148 178.494 177.584 -0.396 0.000 1.185 303 A CA 0.976 52.581 52.037 -0.720 0.000 0.628 303 A CB 0.172 18.899 19.000 -0.455 0.000 0.830 303 A HN 0.707 nan 8.150 nan 0.000 0.446 304 S N -2.245 113.303 115.700 -0.255 0.000 2.550 304 S HA 0.531 4.999 4.470 -0.004 0.000 0.270 304 S C -1.104 173.412 174.600 -0.141 0.000 1.145 304 S CA -0.441 57.657 58.200 -0.170 0.000 0.852 304 S CB 1.581 64.719 63.200 -0.103 0.000 1.119 304 S HN 0.184 nan 8.310 nan 0.000 0.465 305 T N 3.716 118.203 114.554 -0.113 0.000 2.749 305 T HA 0.453 4.801 4.350 -0.004 0.000 0.287 305 T C -0.460 174.217 174.700 -0.038 0.000 0.970 305 T CA -0.340 61.717 62.100 -0.072 0.000 0.980 305 T CB 0.315 69.137 68.868 -0.076 0.000 0.924 305 T HN 0.474 nan 8.240 nan 0.000 0.456 306 L N 4.972 126.196 121.223 0.002 0.000 2.295 306 L HA 0.380 4.718 4.340 -0.004 0.000 0.288 306 L C 0.204 177.080 176.870 0.009 0.000 1.079 306 L CA -0.581 54.267 54.840 0.013 0.000 0.830 306 L CB 0.160 42.249 42.059 0.050 0.000 1.200 306 L HN 0.410 nan 8.230 nan 0.000 0.438 307 L N 2.666 123.883 121.223 -0.012 0.000 2.436 307 L HA 0.492 4.830 4.340 -0.004 0.000 0.265 307 L C 0.814 177.668 176.870 -0.026 0.000 1.168 307 L CA -0.204 54.629 54.840 -0.012 0.000 0.815 307 L CB 0.670 42.724 42.059 -0.008 0.000 1.109 307 L HN 0.601 nan 8.230 nan 0.000 0.462 308 G N 0.720 109.506 108.800 -0.022 0.000 2.566 308 G HA2 0.746 4.703 3.960 -0.004 0.000 0.311 308 G HA3 0.746 4.703 3.960 -0.004 0.000 0.311 308 G C -1.522 173.370 174.900 -0.013 0.000 1.322 308 G CA -0.322 44.752 45.100 -0.044 0.000 0.969 308 G HN 0.814 nan 8.290 nan 0.000 0.490 309 A N 1.091 123.918 122.820 0.011 0.000 2.574 309 A HA 0.764 5.081 4.320 -0.004 0.000 0.297 309 A C 0.469 178.095 177.584 0.069 0.000 1.062 309 A CA 0.135 52.191 52.037 0.032 0.000 0.686 309 A CB 1.524 20.544 19.000 0.034 0.000 1.285 309 A HN 1.399 nan 8.150 nan 0.000 0.403 310 T N -2.254 112.327 114.554 0.045 0.000 3.010 310 T HA 0.390 4.738 4.350 -0.004 0.000 0.257 310 T C 0.615 175.331 174.700 0.026 0.000 1.020 310 T CA 0.948 63.086 62.100 0.062 0.000 0.938 310 T CB -0.409 68.491 68.868 0.053 0.000 1.049 310 T HN 1.613 nan 8.240 nan 0.000 0.522 311 T N -1.379 113.174 114.554 -0.001 0.000 2.896 311 T HA 0.567 4.914 4.350 -0.004 0.000 0.297 311 T C 0.936 175.596 174.700 -0.067 0.000 1.108 311 T CA -1.009 61.070 62.100 -0.034 0.000 1.004 311 T CB 1.677 70.521 68.868 -0.039 0.000 1.159 311 T HN -0.192 nan 8.240 nan 0.000 0.499 312 M N 0.882 120.418 119.600 -0.107 0.000 2.159 312 M HA 0.000 4.478 4.480 -0.004 0.000 0.263 312 M C 1.656 177.832 176.300 -0.206 0.000 1.063 312 M CA 1.534 56.716 55.300 -0.196 0.000 1.110 312 M CB -1.603 30.860 32.600 -0.227 0.000 1.374 312 M HN 0.866 nan 8.290 nan 0.000 0.411 313 D N 0.062 120.384 120.400 -0.130 0.000 2.144 313 D HA -0.149 4.489 4.640 -0.004 0.000 0.200 313 D C 2.065 178.321 176.300 -0.073 0.000 0.978 313 D CA 1.160 55.100 54.000 -0.100 0.000 0.833 313 D CB 0.173 40.934 40.800 -0.066 0.000 0.961 313 D HN 0.419 nan 8.370 nan 0.000 0.470 314 Q N -0.597 119.167 119.800 -0.061 0.000 2.050 314 Q HA -0.132 4.205 4.340 -0.004 0.000 0.202 314 Q C 2.145 178.127 176.000 -0.029 0.000 0.980 314 Q CA 0.890 56.671 55.803 -0.037 0.000 0.840 314 Q CB -0.174 28.549 28.738 -0.026 0.000 0.898 314 Q HN 0.293 nan 8.270 nan 0.000 0.424 315 L N 1.478 122.674 121.223 -0.046 0.000 2.046 315 L HA -0.206 4.132 4.340 -0.004 0.000 0.208 315 L C 2.253 179.139 176.870 0.028 0.000 1.077 315 L CA 1.874 56.709 54.840 -0.010 0.000 0.747 315 L CB -0.453 41.595 42.059 -0.019 0.000 0.896 315 L HN 0.064 nan 8.230 nan 0.000 0.432 316 K N -1.360 119.003 120.400 -0.061 0.000 2.032 316 K HA -0.188 4.129 4.320 -0.004 0.000 0.209 316 K C 1.846 178.490 176.600 0.073 0.000 1.048 316 K CA 2.066 58.383 56.287 0.049 0.000 0.927 316 K CB -0.275 32.189 32.500 -0.060 0.000 0.712 316 K HN 0.405 nan 8.250 nan 0.000 0.441 317 T N 1.435 116.003 114.554 0.023 0.000 2.746 317 T HA -0.089 4.259 4.350 -0.004 0.000 0.267 317 T C 1.532 176.246 174.700 0.023 0.000 1.039 317 T CA 1.517 63.631 62.100 0.024 0.000 1.142 317 T CB -0.295 68.575 68.868 0.004 0.000 0.866 317 T HN 0.319 nan 8.240 nan 0.000 0.444 318 N N 1.058 119.768 118.700 0.018 0.000 2.171 318 N HA 0.109 4.846 4.740 -0.004 0.000 0.184 318 N C 1.843 177.353 175.510 -0.000 0.000 1.021 318 N CA 0.725 53.779 53.050 0.005 0.000 0.854 318 N CB -0.387 38.102 38.487 0.004 0.000 0.994 318 N HN 0.372 nan 8.380 nan 0.000 0.426 319 I N 1.313 121.902 120.570 0.031 0.000 2.394 319 I HA -0.179 3.988 4.170 -0.004 0.000 0.251 319 I C 1.624 177.712 176.117 -0.048 0.000 1.136 319 I CA 0.998 62.299 61.300 0.001 0.000 1.425 319 I CB -0.173 37.867 38.000 0.067 0.000 1.079 319 I HN 0.139 nan 8.210 nan 0.000 0.425 320 E N 0.509 120.719 120.200 0.016 0.000 2.338 320 E HA -0.166 4.182 4.350 -0.004 0.000 0.197 320 E C 2.149 178.735 176.600 -0.023 0.000 1.007 320 E CA 1.153 57.578 56.400 0.042 0.000 0.849 320 E CB -0.034 29.739 29.700 0.122 0.000 0.774 320 E HN 0.524 nan 8.360 nan 0.000 0.506 321 S N 0.846 116.518 115.700 -0.047 0.000 2.465 321 S HA -0.179 4.289 4.470 -0.004 0.000 0.241 321 S C 1.941 176.470 174.600 -0.118 0.000 1.000 321 S CA 0.577 58.745 58.200 -0.053 0.000 0.964 321 S CB -0.216 62.958 63.200 -0.043 0.000 0.763 321 S HN 0.217 nan 8.310 nan 0.000 0.512 322 L N 2.093 123.163 121.223 -0.255 0.000 2.129 322 L HA -0.121 4.217 4.340 -0.004 0.000 0.212 322 L C 2.051 178.738 176.870 -0.305 0.000 1.087 322 L CA 1.867 56.498 54.840 -0.347 0.000 0.757 322 L CB -0.794 40.937 42.059 -0.546 0.000 0.896 322 L HN 0.435 nan 8.230 nan 0.000 0.434 323 H N -1.536 117.524 119.070 -0.017 0.000 2.539 323 H HA 0.227 4.780 4.556 -0.003 0.000 0.269 323 H C 0.305 175.629 175.328 -0.007 0.000 0.980 323 H CA -0.356 55.685 56.048 -0.011 0.000 1.152 323 H CB 0.033 29.792 29.762 -0.004 0.000 1.407 323 H HN 0.182 nan 8.280 nan 0.000 0.564 324 L N 3.342 124.603 121.223 0.064 0.000 2.290 324 L HA 0.177 4.515 4.340 -0.004 0.000 0.284 324 L C 0.356 177.238 176.870 0.019 0.000 1.078 324 L CA -0.486 54.380 54.840 0.043 0.000 0.815 324 L CB 0.665 42.742 42.059 0.029 0.000 1.162 324 L HN 0.190 nan 8.230 nan 0.000 0.435 325 E N 5.646 125.860 120.200 0.023 0.000 2.199 325 E HA 0.404 4.752 4.350 -0.004 0.000 0.265 325 E C -1.260 175.348 176.600 0.012 0.000 0.882 325 E CA -0.818 55.587 56.400 0.009 0.000 0.759 325 E CB 1.434 31.139 29.700 0.009 0.000 1.148 325 E HN 0.565 nan 8.360 nan 0.000 0.412 326 L N 2.861 124.089 121.223 0.008 0.000 2.380 326 L HA 0.168 4.505 4.340 -0.004 0.000 0.273 326 L C 0.812 177.686 176.870 0.006 0.000 1.138 326 L CA -0.509 54.338 54.840 0.011 0.000 0.832 326 L CB 1.018 43.096 42.059 0.033 0.000 1.124 326 L HN 0.714 nan 8.230 nan 0.000 0.454 327 S N 1.019 116.717 115.700 -0.004 0.000 2.585 327 S HA 0.039 4.507 4.470 -0.004 0.000 0.273 327 S C 0.927 175.527 174.600 0.000 0.000 1.339 327 S CA -0.544 57.657 58.200 0.003 0.000 1.028 327 S CB 1.405 64.612 63.200 0.012 0.000 0.906 327 S HN 0.765 nan 8.310 nan 0.000 0.528 328 E N 0.925 121.135 120.200 0.016 0.000 2.114 328 E HA -0.270 4.078 4.350 -0.004 0.000 0.199 328 E C 0.896 177.507 176.600 0.019 0.000 1.008 328 E CA 1.998 58.412 56.400 0.023 0.000 0.810 328 E CB -0.170 29.547 29.700 0.029 0.000 0.739 328 E HN 0.776 nan 8.360 nan 0.000 0.456 329 D N -0.523 119.888 120.400 0.018 0.000 2.144 329 D HA -0.114 4.524 4.640 -0.004 0.000 0.200 329 D C 1.956 178.214 176.300 -0.070 0.000 0.978 329 D CA 0.659 54.675 54.000 0.026 0.000 0.833 329 D CB -0.098 40.772 40.800 0.117 0.000 0.961 329 D HN 0.079 nan 8.370 nan 0.000 0.470 330 V N 0.755 120.545 119.914 -0.207 0.000 2.358 330 V HA -0.177 3.941 4.120 -0.004 0.000 0.246 330 V C 2.519 178.561 176.094 -0.087 0.000 1.047 330 V CA 1.014 63.128 62.300 -0.310 0.000 1.035 330 V CB -0.348 31.272 31.823 -0.338 0.000 0.658 330 V HN 0.198 nan 8.190 nan 0.000 0.452 331 L N 0.104 121.320 121.223 -0.012 0.000 2.083 331 L HA -0.155 4.183 4.340 -0.004 0.000 0.209 331 L C 2.636 179.547 176.870 0.069 0.000 1.083 331 L CA 1.582 56.462 54.840 0.068 0.000 0.752 331 L CB -0.749 41.364 42.059 0.091 0.000 0.899 331 L HN 0.357 nan 8.230 nan 0.000 0.433 332 A N -0.531 122.316 122.820 0.045 0.000 1.968 332 A HA -0.144 4.174 4.320 -0.004 0.000 0.217 332 A C 2.209 179.826 177.584 0.055 0.000 1.169 332 A CA 1.077 53.148 52.037 0.055 0.000 0.638 332 A CB -0.266 18.763 19.000 0.049 0.000 0.812 332 A HN 0.395 nan 8.150 nan 0.000 0.446 333 E N -0.239 119.986 120.200 0.041 0.000 2.106 333 E HA -0.132 4.216 4.350 -0.004 0.000 0.192 333 E C 1.866 178.509 176.600 0.072 0.000 0.984 333 E CA 1.038 57.470 56.400 0.053 0.000 0.806 333 E CB -0.249 29.485 29.700 0.056 0.000 0.750 333 E HN 0.688 nan 8.360 nan 0.000 0.458 334 I N 1.431 122.047 120.570 0.076 0.000 2.179 334 I HA -0.259 3.909 4.170 -0.004 0.000 0.242 334 I C 2.397 178.597 176.117 0.138 0.000 1.088 334 I CA 0.986 62.359 61.300 0.122 0.000 1.357 334 I CB -0.152 37.821 38.000 -0.045 0.000 1.051 334 I HN 0.020 nan 8.210 nan 0.000 0.409 335 E N 0.878 121.145 120.200 0.111 0.000 2.085 335 E HA -0.231 4.117 4.350 -0.004 0.000 0.194 335 E C 2.310 178.982 176.600 0.119 0.000 0.994 335 E CA 1.538 58.021 56.400 0.139 0.000 0.801 335 E CB -0.416 29.358 29.700 0.123 0.000 0.743 335 E HN 0.514 nan 8.360 nan 0.000 0.453 336 A N 0.885 123.750 122.820 0.075 0.000 1.908 336 A HA -0.150 4.168 4.320 -0.004 0.000 0.218 336 A C 2.616 180.205 177.584 0.008 0.000 1.181 336 A CA 1.589 53.645 52.037 0.031 0.000 0.627 336 A CB -0.624 18.388 19.000 0.019 0.000 0.818 336 A HN 0.153 nan 8.150 nan 0.000 0.445 337 V N -0.633 119.302 119.914 0.035 0.000 2.427 337 V HA -0.236 3.882 4.120 -0.004 0.000 0.248 337 V C 2.408 178.555 176.094 0.088 0.000 1.051 337 V CA 1.980 64.275 62.300 -0.007 0.000 1.048 337 V CB -0.955 30.749 31.823 -0.197 0.000 0.666 337 V HN 0.791 nan 8.190 nan 0.000 0.456 338 H N -0.064 119.050 119.070 0.072 0.000 2.423 338 H HA -0.126 4.428 4.556 -0.003 0.000 0.297 338 H C 2.371 177.677 175.328 -0.035 0.000 1.075 338 H CA 1.400 57.496 56.048 0.080 0.000 1.342 338 H CB 0.322 30.133 29.762 0.081 0.000 1.395 338 H HN 0.513 nan 8.280 nan 0.000 0.530 339 Q N -0.017 119.727 119.800 -0.092 0.000 2.135 339 Q HA -0.108 4.230 4.340 -0.004 0.000 0.204 339 Q C 2.493 178.337 176.000 -0.260 0.000 0.981 339 Q CA 1.498 57.189 55.803 -0.187 0.000 0.856 339 Q CB 0.259 28.939 28.738 -0.098 0.000 0.902 339 Q HN 0.320 nan 8.270 nan 0.000 0.425 340 V N -0.571 119.158 119.914 -0.308 0.000 2.407 340 V HA -0.162 3.956 4.120 -0.004 0.000 0.245 340 V C 0.312 175.997 176.094 -0.681 0.000 1.041 340 V CA 1.247 63.223 62.300 -0.541 0.000 1.040 340 V CB -0.148 31.232 31.823 -0.740 0.000 0.671 340 V HN 0.257 nan 8.190 nan 0.000 0.455 341 Y N 0.295 120.520 120.300 -0.125 0.000 2.919 341 Y HA 0.478 5.025 4.550 -0.004 0.000 0.341 341 Y C 0.402 176.205 175.900 -0.162 0.000 1.045 341 Y CA -0.742 57.301 58.100 -0.095 0.000 1.218 341 Y CB 0.231 38.672 38.460 -0.032 0.000 1.137 341 Y HN -0.099 nan 8.280 nan 0.000 0.577 342 T N 2.797 117.210 114.554 -0.235 0.000 2.780 342 T HA 0.133 4.481 4.350 -0.004 0.000 0.294 342 T C -0.661 173.909 174.700 -0.218 0.000 0.949 342 T CA -0.436 61.303 62.100 -0.601 0.000 1.074 342 T CB -0.052 68.420 68.868 -0.660 0.000 0.910 342 T HN 0.431 nan 8.240 nan 0.000 0.501 343 Y N 1.944 122.335 120.300 0.152 0.000 2.967 343 Y HA -0.150 4.398 4.550 -0.003 0.000 0.208 343 Y C -1.242 174.728 175.900 0.116 0.000 1.214 343 Y CA -0.698 57.508 58.100 0.177 0.000 0.915 343 Y CB -2.039 36.500 38.460 0.132 0.000 1.218 343 Y HN 0.585 nan 8.280 nan 0.000 0.472 344 P HA 0.094 nan 4.420 nan 0.000 0.225 344 P C 0.486 177.851 177.300 0.108 0.000 1.156 344 P CA 1.701 64.899 63.100 0.163 0.000 0.787 344 P CB 0.544 32.340 31.700 0.160 0.000 0.802 345 A N 1.155 124.043 122.820 0.113 0.000 3.105 345 A HA 0.510 4.828 4.320 -0.004 0.000 0.336 345 A C -2.409 175.148 177.584 -0.045 0.000 1.042 345 A CA -1.550 50.478 52.037 -0.015 0.000 0.851 345 A CB 0.293 19.306 19.000 0.022 0.000 1.068 345 A HN 0.067 nan 8.150 nan 0.000 0.477 346 P HA 0.000 nan 4.420 nan 0.000 0.216 346 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 346 P CB 0.000 31.712 31.700 0.020 0.000 0.726