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 3dy3_1_B DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.956 174.900 0.093 0.000 0.946 4 G CA 0.000 45.129 45.100 0.048 0.000 0.502 5 S N -0.369 115.393 115.700 0.103 0.000 2.458 5 S HA 0.039 4.509 4.470 0.000 0.000 0.223 5 S C 2.082 176.761 174.600 0.131 0.000 1.019 5 S CA 0.787 59.098 58.200 0.185 0.000 0.937 5 S CB -0.063 63.215 63.200 0.130 0.000 0.788 5 S HN 0.553 nan 8.310 nan 0.000 0.511 6 R N 2.042 122.565 120.500 0.039 0.000 2.178 6 R HA -0.221 4.119 4.340 0.000 0.000 0.257 6 R C 2.330 178.588 176.300 -0.070 0.000 1.163 6 R CA 1.584 57.681 56.100 -0.005 0.000 0.981 6 R CB -0.310 29.979 30.300 -0.019 0.000 0.878 6 R HN 0.327 nan 8.270 nan 0.000 0.454 7 R N -0.434 119.951 120.500 -0.191 0.000 2.117 7 R HA -0.187 4.153 4.340 0.000 0.000 0.243 7 R C 0.878 176.885 176.300 -0.489 0.000 1.143 7 R CA 1.973 57.811 56.100 -0.436 0.000 0.968 7 R CB -0.130 29.712 30.300 -0.762 0.000 0.863 7 R HN 0.393 nan 8.270 nan 0.000 0.444 8 Y N -0.744 119.552 120.300 -0.005 0.000 2.507 8 Y HA 0.227 4.777 4.550 0.000 0.000 0.254 8 Y C -0.193 175.703 175.900 -0.007 0.000 1.171 8 Y CA -0.907 57.189 58.100 -0.007 0.000 1.238 8 Y CB 0.162 38.618 38.460 -0.007 0.000 1.148 8 Y HN -0.064 nan 8.280 nan 0.000 0.525 9 D N 0.319 120.774 120.400 0.091 0.000 2.336 9 D HA 0.074 4.714 4.640 0.000 0.000 0.249 9 D C 0.830 177.149 176.300 0.031 0.000 1.213 9 D CA 0.295 54.331 54.000 0.060 0.000 0.870 9 D CB 1.293 42.117 40.800 0.040 0.000 1.076 9 D HN 0.106 nan 8.370 nan 0.000 0.483 10 S N 3.528 119.248 115.700 0.033 0.000 2.423 10 S HA -0.101 4.370 4.470 0.000 0.000 0.231 10 S C 0.485 175.090 174.600 0.009 0.000 1.014 10 S CA 0.228 58.438 58.200 0.017 0.000 0.965 10 S CB -0.213 63.001 63.200 0.023 0.000 0.785 10 S HN 0.704 nan 8.310 nan 0.000 0.495 11 R N 0.785 121.294 120.500 0.016 0.000 3.055 11 R HA -0.106 4.234 4.340 0.000 0.000 0.265 11 R C 0.686 176.998 176.300 0.021 0.000 0.947 11 R CA 0.671 56.781 56.100 0.016 0.000 0.652 11 R CB -2.658 27.654 30.300 0.021 0.000 1.367 11 R HN 0.621 nan 8.270 nan 0.000 0.441 12 T N -3.430 111.133 114.554 0.014 0.000 3.155 12 T HA -0.078 4.272 4.350 0.000 0.000 0.264 12 T C 0.986 175.680 174.700 -0.010 0.000 1.160 12 T CA 1.108 63.217 62.100 0.015 0.000 1.075 12 T CB -0.089 68.786 68.868 0.011 0.000 0.921 12 T HN 0.587 nan 8.240 nan 0.000 0.533 13 T N -2.560 111.977 114.554 -0.030 0.000 2.916 13 T HA 0.645 4.995 4.350 0.000 0.000 0.292 13 T C -0.521 174.104 174.700 -0.124 0.000 1.064 13 T CA -0.768 61.277 62.100 -0.092 0.000 1.011 13 T CB 2.255 71.061 68.868 -0.103 0.000 1.152 13 T HN 0.210 nan 8.240 nan 0.000 0.510 14 Y N -1.012 119.184 120.300 -0.174 0.000 2.788 14 Y HA 0.124 4.674 4.550 0.000 0.000 0.464 14 Y C -1.162 174.648 175.900 -0.149 0.000 1.276 14 Y CA -0.412 57.618 58.100 -0.116 0.000 2.269 14 Y CB -1.018 37.404 38.460 -0.063 0.000 2.190 14 Y HN 0.870 nan 8.280 nan 0.000 0.595 15 F N 0.046 119.982 119.950 -0.024 0.000 2.641 15 F HA 0.552 5.079 4.527 0.000 0.000 0.308 15 F C -0.105 175.583 175.800 -0.185 0.000 1.105 15 F CA -0.525 57.398 58.000 -0.128 0.000 0.964 15 F CB 1.894 40.845 39.000 -0.081 0.000 1.294 15 F HN 0.302 nan 8.300 nan 0.000 0.442 16 S N 1.270 116.846 115.700 -0.207 0.000 2.645 16 S HA 0.446 4.917 4.470 0.000 0.000 0.266 16 S C -2.238 172.343 174.600 -0.031 0.000 1.258 16 S CA -1.062 56.955 58.200 -0.305 0.000 0.990 16 S CB 1.472 64.305 63.200 -0.612 0.000 0.967 16 S HN 0.389 nan 8.310 nan 0.000 0.556 17 P HA 0.023 nan 4.420 nan 0.000 0.225 17 P C 0.302 177.588 177.300 -0.025 0.000 1.148 17 P CA 0.906 64.017 63.100 0.020 0.000 0.779 17 P CB -0.027 31.701 31.700 0.047 0.000 0.780 18 E N -1.775 118.400 120.200 -0.041 0.000 2.465 18 E HA 0.228 4.578 4.350 0.000 0.000 0.191 18 E C 1.649 178.201 176.600 -0.081 0.000 1.053 18 E CA 0.569 56.938 56.400 -0.052 0.000 0.869 18 E CB -0.718 28.961 29.700 -0.035 0.000 0.977 18 E HN 0.107 nan 8.360 nan 0.000 0.483 19 G N 0.746 109.487 108.800 -0.099 0.000 2.377 19 G HA2 -0.399 3.561 3.960 0.000 0.000 0.250 19 G HA3 -0.399 3.561 3.960 0.000 0.000 0.250 19 G C 0.821 175.754 174.900 0.054 0.000 1.039 19 G CA 0.191 45.205 45.100 -0.142 0.000 0.625 19 G HN 0.643 nan 8.290 nan 0.000 0.526 20 A N 0.200 123.019 122.820 -0.001 0.000 2.552 20 A HA 0.529 4.849 4.320 0.000 0.000 0.241 20 A C 1.692 179.276 177.584 0.000 0.000 1.103 20 A CA 0.870 52.908 52.037 0.002 0.000 0.789 20 A CB 0.009 19.013 19.000 0.007 0.000 1.050 20 A HN 1.298 nan 8.150 nan 0.000 0.515 21 V N 0.208 120.082 119.914 -0.066 0.000 3.947 21 V HA -0.182 3.938 4.120 0.000 0.000 0.232 21 V C 1.782 177.953 176.094 0.128 0.000 0.792 21 V CA 1.621 63.886 62.300 -0.059 0.000 0.959 21 V CB -1.354 30.293 31.823 -0.294 0.000 1.043 21 V HN 0.917 nan 8.190 nan 0.000 0.360 22 Y N 0.079 120.208 120.300 -0.284 0.000 2.012 22 Y HA -0.374 4.176 4.550 0.000 0.000 0.243 22 Y C 2.715 178.127 175.900 -0.814 0.000 1.237 22 Y CA 2.445 60.169 58.100 -0.627 0.000 1.057 22 Y CB -1.126 37.065 38.460 -0.448 0.000 0.866 22 Y HN 0.386 nan 8.280 nan 0.000 0.511 23 Q N -0.217 119.460 119.800 -0.205 0.000 2.112 23 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 23 Q C 2.546 178.503 176.000 -0.071 0.000 0.987 23 Q CA 1.761 57.510 55.803 -0.089 0.000 0.858 23 Q CB -1.020 27.718 28.738 -0.000 0.000 0.905 23 Q HN 0.490 nan 8.270 nan 0.000 0.420 24 V N 1.674 121.534 119.914 -0.090 0.000 2.343 24 V HA -0.220 3.900 4.120 0.000 0.000 0.247 24 V C 2.292 178.362 176.094 -0.041 0.000 1.051 24 V CA 1.714 63.987 62.300 -0.044 0.000 1.036 24 V CB -0.485 31.311 31.823 -0.045 0.000 0.654 24 V HN 0.304 nan 8.190 nan 0.000 0.451 25 E N -0.187 119.944 120.200 -0.115 0.000 2.038 25 E HA -0.211 4.139 4.350 0.000 0.000 0.195 25 E C 2.231 178.891 176.600 0.100 0.000 1.000 25 E CA 1.642 58.010 56.400 -0.054 0.000 0.803 25 E CB -0.523 29.096 29.700 -0.135 0.000 0.750 25 E HN 0.682 nan 8.360 nan 0.000 0.448 26 Y N 0.769 121.107 120.300 0.063 0.000 2.224 26 Y HA -0.032 4.518 4.550 0.000 0.000 0.289 26 Y C 2.473 178.394 175.900 0.034 0.000 1.146 26 Y CA 0.290 58.422 58.100 0.053 0.000 1.182 26 Y CB -1.376 37.120 38.460 0.060 0.000 0.983 26 Y HN 0.018 nan 8.280 nan 0.000 0.524 27 A N 0.302 123.220 122.820 0.164 0.000 1.902 27 A HA -0.149 4.171 4.320 0.000 0.000 0.217 27 A C 2.382 180.000 177.584 0.057 0.000 1.181 27 A CA 1.537 53.627 52.037 0.089 0.000 0.623 27 A CB -1.143 17.887 19.000 0.051 0.000 0.818 27 A HN 0.447 nan 8.150 nan 0.000 0.443 28 L N -0.896 120.356 121.223 0.048 0.000 2.046 28 L HA -0.209 4.131 4.340 0.000 0.000 0.208 28 L C 2.657 179.524 176.870 -0.004 0.000 1.077 28 L CA 1.733 56.581 54.840 0.013 0.000 0.747 28 L CB -0.433 41.635 42.059 0.015 0.000 0.896 28 L HN 0.503 nan 8.230 nan 0.000 0.432 29 E N -0.254 119.974 120.200 0.047 0.000 2.118 29 E HA -0.239 4.111 4.350 0.000 0.000 0.195 29 E C 2.275 178.864 176.600 -0.018 0.000 0.992 29 E CA 1.672 58.083 56.400 0.018 0.000 0.804 29 E CB -0.140 29.633 29.700 0.121 0.000 0.741 29 E HN 0.277 nan 8.360 nan 0.000 0.458 30 S N -0.715 115.025 115.700 0.067 0.000 2.355 30 S HA -0.056 4.414 4.470 0.000 0.000 0.222 30 S C 1.945 176.569 174.600 0.040 0.000 1.031 30 S CA 1.180 59.451 58.200 0.117 0.000 0.993 30 S CB -0.360 62.891 63.200 0.086 0.000 0.859 30 S HN 0.406 nan 8.310 nan 0.000 0.453 31 I N 2.300 122.856 120.570 -0.022 0.000 2.454 31 I HA -0.133 4.037 4.170 0.000 0.000 0.254 31 I C 2.497 178.550 176.117 -0.105 0.000 1.156 31 I CA 1.307 62.573 61.300 -0.056 0.000 1.433 31 I CB -0.559 37.402 38.000 -0.065 0.000 1.082 31 I HN 0.465 nan 8.210 nan 0.000 0.432 32 S N -0.252 115.327 115.700 -0.202 0.000 2.547 32 S HA -0.151 4.319 4.470 0.000 0.000 0.235 32 S C 1.526 175.914 174.600 -0.352 0.000 0.980 32 S CA 0.808 58.831 58.200 -0.294 0.000 0.941 32 S CB -0.479 62.496 63.200 -0.374 0.000 0.763 32 S HN 0.508 nan 8.310 nan 0.000 0.532 33 H N 0.571 119.631 119.070 -0.017 0.000 2.652 33 H HA 0.549 5.105 4.556 0.000 0.000 0.274 33 H C 0.891 176.206 175.328 -0.021 0.000 1.021 33 H CA 0.198 56.236 56.048 -0.017 0.000 1.187 33 H CB -0.046 29.707 29.762 -0.014 0.000 1.505 33 H HN 0.541 nan 8.280 nan 0.000 0.530 34 A N 1.055 123.900 122.820 0.041 0.000 2.340 34 A HA 0.490 4.810 4.320 0.000 0.000 0.268 34 A C 1.039 178.622 177.584 -0.002 0.000 1.100 34 A CA 0.105 52.151 52.037 0.015 0.000 0.803 34 A CB 0.123 19.114 19.000 -0.015 0.000 1.043 34 A HN 0.319 nan 8.150 nan 0.000 0.488 35 G N 1.215 110.015 108.800 -0.001 0.000 2.349 35 G HA2 0.334 4.294 3.960 0.000 0.000 0.232 35 G HA3 0.334 4.294 3.960 0.000 0.000 0.232 35 G C 0.319 175.207 174.900 -0.021 0.000 1.240 35 G CA 0.366 45.461 45.100 -0.008 0.000 0.870 35 G HN 0.797 nan 8.290 nan 0.000 0.528 36 T N 1.186 115.727 114.554 -0.023 0.000 2.916 36 T HA 0.464 4.814 4.350 0.000 0.000 0.303 36 T C 0.591 175.268 174.700 -0.038 0.000 1.025 36 T CA 0.742 62.821 62.100 -0.035 0.000 1.142 36 T CB 1.153 70.001 68.868 -0.032 0.000 0.947 36 T HN 0.938 nan 8.240 nan 0.000 0.544 37 A N 3.858 126.645 122.820 -0.056 0.000 2.343 37 A HA 0.781 5.101 4.320 0.000 0.000 0.316 37 A C -0.575 176.959 177.584 -0.082 0.000 1.104 37 A CA -0.744 51.256 52.037 -0.062 0.000 0.768 37 A CB 0.778 19.742 19.000 -0.060 0.000 1.213 37 A HN 0.832 nan 8.150 nan 0.000 0.456 38 I N 1.659 122.177 120.570 -0.086 0.000 2.545 38 I HA 0.605 4.775 4.170 0.000 0.000 0.292 38 I C 0.426 176.470 176.117 -0.122 0.000 1.040 38 I CA -0.663 60.576 61.300 -0.102 0.000 1.068 38 I CB 2.620 40.576 38.000 -0.073 0.000 1.251 38 I HN 0.744 nan 8.210 nan 0.000 0.424 39 G N 6.803 115.531 108.800 -0.120 0.000 2.626 39 G HA2 0.750 4.710 3.960 0.000 0.000 0.304 39 G HA3 0.750 4.710 3.960 0.000 0.000 0.304 39 G C -1.073 173.770 174.900 -0.095 0.000 1.385 39 G CA -0.292 44.746 45.100 -0.103 0.000 0.957 39 G HN 0.439 nan 8.290 nan 0.000 0.504 40 I N 3.118 123.640 120.570 -0.081 0.000 2.436 40 I HA 0.359 4.529 4.170 0.000 0.000 0.289 40 I C -0.264 175.849 176.117 -0.006 0.000 1.010 40 I CA -0.744 60.528 61.300 -0.046 0.000 1.098 40 I CB 2.345 40.350 38.000 0.009 0.000 1.266 40 I HN 0.241 nan 8.210 nan 0.000 0.434 41 M N 6.656 126.269 119.600 0.022 0.000 2.066 41 M HA 0.587 5.067 4.480 0.000 0.000 0.340 41 M C -0.477 175.909 176.300 0.143 0.000 1.053 41 M CA -0.170 55.165 55.300 0.058 0.000 0.983 41 M CB 1.274 33.911 32.600 0.061 0.000 1.520 41 M HN 0.762 nan 8.290 nan 0.000 0.428 42 A N 3.557 126.409 122.820 0.053 0.000 2.388 42 A HA 0.567 4.887 4.320 0.000 0.000 0.280 42 A C 1.001 178.592 177.584 0.012 0.000 1.377 42 A CA 0.301 52.365 52.037 0.045 0.000 0.863 42 A CB 0.025 19.014 19.000 -0.018 0.000 1.416 42 A HN 0.909 nan 8.150 nan 0.000 0.517 43 S N -0.785 114.915 115.700 0.001 0.000 2.470 43 S HA -0.025 4.445 4.470 0.000 0.000 0.222 43 S C 0.433 175.047 174.600 0.024 0.000 1.024 43 S CA 0.947 59.174 58.200 0.045 0.000 0.931 43 S CB -0.149 63.079 63.200 0.047 0.000 0.791 43 S HN 0.738 nan 8.310 nan 0.000 0.513 44 D N 0.490 120.830 120.400 -0.099 0.000 2.501 44 D HA 0.486 5.126 4.640 0.000 0.000 0.226 44 D C 0.650 176.640 176.300 -0.517 0.000 1.198 44 D CA 0.047 53.966 54.000 -0.136 0.000 0.830 44 D CB 0.255 41.039 40.800 -0.027 0.000 1.014 44 D HN 0.545 nan 8.370 nan 0.000 0.496 45 G N -0.392 107.831 108.800 -0.961 0.000 2.320 45 G HA2 0.374 4.334 3.960 0.000 0.000 0.297 45 G HA3 0.374 4.334 3.960 0.000 0.000 0.297 45 G C -1.863 172.720 174.900 -0.528 0.000 1.344 45 G CA -1.000 43.490 45.100 -1.016 0.000 0.851 45 G HN 0.097 nan 8.290 nan 0.000 0.567 46 I N -0.581 119.832 120.570 -0.262 0.000 2.785 46 I HA 0.667 4.837 4.170 0.000 0.000 0.302 46 I C -0.486 175.568 176.117 -0.105 0.000 1.069 46 I CA -1.352 59.889 61.300 -0.097 0.000 1.045 46 I CB 2.414 40.428 38.000 0.023 0.000 1.236 46 I HN 0.317 nan 8.210 nan 0.000 0.429 47 V N 5.538 125.374 119.914 -0.130 0.000 2.588 47 V HA 0.487 4.607 4.120 0.000 0.000 0.304 47 V C -0.452 175.442 176.094 -0.333 0.000 1.042 47 V CA -0.515 61.627 62.300 -0.264 0.000 0.877 47 V CB 2.193 33.887 31.823 -0.215 0.000 0.996 47 V HN 0.443 nan 8.190 nan 0.000 0.425 48 L N 4.125 125.041 121.223 -0.511 0.000 2.356 48 L HA 0.904 5.244 4.340 0.000 0.000 0.277 48 L C -0.098 176.366 176.870 -0.676 0.000 0.996 48 L CA -0.481 54.101 54.840 -0.430 0.000 0.822 48 L CB 1.910 43.803 42.059 -0.278 0.000 1.256 48 L HN 0.779 nan 8.230 nan 0.000 0.413 49 A N 3.198 125.768 122.820 -0.416 0.000 2.398 49 A HA 0.934 5.254 4.320 0.000 0.000 0.301 49 A C -1.044 176.498 177.584 -0.069 0.000 1.041 49 A CA -0.367 51.529 52.037 -0.235 0.000 0.711 49 A CB 1.839 20.839 19.000 0.001 0.000 1.240 49 A HN 0.735 nan 8.150 nan 0.000 0.420 50 A N 1.471 124.286 122.820 -0.009 0.000 2.475 50 A HA 0.770 5.090 4.320 0.000 0.000 0.301 50 A C -0.719 176.874 177.584 0.016 0.000 1.059 50 A CA -0.459 51.572 52.037 -0.010 0.000 0.710 50 A CB 1.247 20.230 19.000 -0.029 0.000 1.288 50 A HN 0.830 nan 8.150 nan 0.000 0.408 51 E N 1.314 121.516 120.200 0.004 0.000 2.109 51 E HA 0.326 4.676 4.350 0.000 0.000 0.278 51 E C -0.478 176.118 176.600 -0.007 0.000 0.954 51 E CA -0.579 55.823 56.400 0.003 0.000 0.779 51 E CB 0.588 30.288 29.700 -0.000 0.000 1.093 51 E HN 0.555 nan 8.360 nan 0.000 0.401 52 R N 3.693 124.186 120.500 -0.012 0.000 2.446 52 R HA 0.013 4.353 4.340 0.000 0.000 0.325 52 R C 0.203 176.494 176.300 -0.016 0.000 0.997 52 R CA 0.259 56.349 56.100 -0.017 0.000 1.010 52 R CB 0.391 30.674 30.300 -0.028 0.000 0.946 52 R HN 0.314 nan 8.270 nan 0.000 0.422 53 K N 3.202 123.597 120.400 -0.009 0.000 2.322 53 K HA 0.095 4.415 4.320 0.000 0.000 0.283 53 K C -0.581 176.013 176.600 -0.010 0.000 1.042 53 K CA -0.311 55.972 56.287 -0.006 0.000 0.958 53 K CB 0.682 33.183 32.500 0.002 0.000 0.984 53 K HN 0.311 nan 8.250 nan 0.000 0.473 54 V N 2.298 122.204 119.914 -0.013 0.000 3.605 54 V HA -0.264 3.856 4.120 0.000 0.000 0.507 54 V C -0.266 175.815 176.094 -0.021 0.000 0.682 54 V CA 1.208 63.499 62.300 -0.016 0.000 2.051 54 V CB -1.739 30.078 31.823 -0.011 0.000 2.472 54 V HN 1.124 nan 8.190 nan 0.000 0.509 55 T N 1.583 116.120 114.554 -0.027 0.000 2.812 55 T HA 0.908 5.258 4.350 0.000 0.000 0.294 55 T C -0.495 174.186 174.700 -0.033 0.000 1.159 55 T CA -0.151 61.928 62.100 -0.035 0.000 1.008 55 T CB 2.336 71.172 68.868 -0.054 0.000 1.289 55 T HN 1.732 nan 8.240 nan 0.000 0.514 56 S N -1.430 114.250 115.700 -0.035 0.000 2.625 56 S HA 0.526 4.996 4.470 0.000 0.000 0.271 56 S C 0.960 175.541 174.600 -0.031 0.000 1.161 56 S CA -0.141 58.042 58.200 -0.028 0.000 0.820 56 S CB 1.224 64.412 63.200 -0.019 0.000 1.137 56 S HN 0.792 nan 8.310 nan 0.000 0.470 57 T N 2.356 116.896 114.554 -0.023 0.000 2.746 57 T HA -0.037 4.313 4.350 0.000 0.000 0.267 57 T C 1.523 176.215 174.700 -0.013 0.000 1.039 57 T CA 1.373 63.462 62.100 -0.019 0.000 1.142 57 T CB -0.305 68.558 68.868 -0.010 0.000 0.866 57 T HN 0.386 nan 8.240 nan 0.000 0.444 58 L N 0.359 121.576 121.223 -0.010 0.000 2.313 58 L HA 0.264 4.604 4.340 0.000 0.000 0.214 58 L C 0.813 177.680 176.870 -0.005 0.000 1.119 58 L CA 0.199 55.036 54.840 -0.004 0.000 0.809 58 L CB -1.441 40.616 42.059 -0.003 0.000 0.933 58 L HN 0.281 nan 8.230 nan 0.000 0.449 59 L N 1.432 122.648 121.223 -0.012 0.000 2.660 59 L HA -0.028 4.312 4.340 0.000 0.000 0.272 59 L C 0.551 177.416 176.870 -0.008 0.000 1.194 59 L CA 0.136 54.969 54.840 -0.011 0.000 0.945 59 L CB -0.276 41.771 42.059 -0.020 0.000 1.212 59 L HN 0.111 nan 8.230 nan 0.000 0.490 60 E N 3.661 123.862 120.200 0.000 0.000 2.220 60 E HA -0.015 4.335 4.350 0.000 0.000 0.272 60 E C 0.575 177.179 176.600 0.007 0.000 1.099 60 E CA 0.641 57.045 56.400 0.008 0.000 0.907 60 E CB 0.657 30.364 29.700 0.012 0.000 1.022 60 E HN 0.755 nan 8.360 nan 0.000 0.428 61 Q N 3.090 122.897 119.800 0.011 0.000 2.250 61 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 61 Q C -0.001 176.018 176.000 0.031 0.000 0.941 61 Q CA 0.717 56.527 55.803 0.012 0.000 0.872 61 Q CB 0.350 29.090 28.738 0.004 0.000 0.965 61 Q HN 0.584 nan 8.270 nan 0.000 0.480 62 D N 1.044 121.468 120.400 0.041 0.000 2.413 62 D HA -0.005 4.635 4.640 0.000 0.000 0.262 62 D C -0.297 176.021 176.300 0.031 0.000 1.254 62 D CA 0.342 54.369 54.000 0.044 0.000 0.942 62 D CB -0.245 40.582 40.800 0.044 0.000 0.937 62 D HN 0.054 nan 8.370 nan 0.000 0.508 63 S N -0.615 115.088 115.700 0.005 0.000 3.449 63 S HA -0.204 4.266 4.470 0.000 0.000 0.857 63 S C -0.238 174.340 174.600 -0.035 0.000 1.187 63 S CA 0.541 58.736 58.200 -0.007 0.000 0.927 63 S CB -0.122 63.074 63.200 -0.007 0.000 0.661 63 S HN 0.296 nan 8.310 nan 0.000 0.275 64 T N 3.792 118.308 114.554 -0.064 0.000 3.223 64 T HA 0.344 4.694 4.350 0.000 0.000 0.334 64 T C 0.538 175.115 174.700 -0.205 0.000 0.940 64 T CA -0.040 61.954 62.100 -0.177 0.000 1.272 64 T CB 0.823 69.549 68.868 -0.236 0.000 0.982 64 T HN 0.744 nan 8.240 nan 0.000 0.512 65 E N 0.996 121.121 120.200 -0.126 0.000 2.489 65 E HA 0.259 4.610 4.350 0.000 0.000 0.204 65 E C 1.049 177.671 176.600 0.036 0.000 1.006 65 E CA -0.205 56.196 56.400 0.002 0.000 0.936 65 E CB 0.402 30.117 29.700 0.026 0.000 1.002 65 E HN 0.352 nan 8.360 nan 0.000 0.488 66 K N -0.192 120.142 120.400 -0.110 0.000 2.585 66 K HA 0.223 4.543 4.320 0.000 0.000 0.210 66 K C -0.511 176.059 176.600 -0.050 0.000 1.504 66 K CA -0.260 56.026 56.287 -0.002 0.000 1.029 66 K CB 1.035 33.529 32.500 -0.011 0.000 1.332 66 K HN -0.050 nan 8.250 nan 0.000 0.569 67 L N 1.911 122.969 121.223 -0.275 0.000 2.298 67 L HA 0.385 4.725 4.340 0.000 0.000 0.284 67 L C -1.253 175.387 176.870 -0.383 0.000 1.013 67 L CA -0.437 54.279 54.840 -0.206 0.000 0.824 67 L CB 0.578 42.544 42.059 -0.156 0.000 1.221 67 L HN 0.004 nan 8.230 nan 0.000 0.418 68 Y N 2.022 122.314 120.300 -0.014 0.000 2.409 68 Y HA 0.438 4.988 4.550 0.000 0.000 0.343 68 Y C 0.223 176.104 175.900 -0.032 0.000 0.973 68 Y CA -0.893 57.198 58.100 -0.014 0.000 1.064 68 Y CB 1.891 40.347 38.460 -0.007 0.000 1.207 68 Y HN 0.378 nan 8.280 nan 0.000 0.452 69 K N 3.496 123.964 120.400 0.112 0.000 2.312 69 K HA 0.316 4.637 4.320 0.000 0.000 0.287 69 K C -0.057 176.576 176.600 0.056 0.000 1.062 69 K CA -0.025 56.295 56.287 0.055 0.000 0.934 69 K CB 0.420 32.939 32.500 0.032 0.000 1.027 69 K HN 0.873 nan 8.250 nan 0.000 0.478 70 L N 2.827 124.065 121.223 0.024 0.000 2.253 70 L HA 0.152 4.492 4.340 0.000 0.000 0.205 70 L C 1.149 178.018 176.870 -0.001 0.000 1.078 70 L CA 0.361 55.199 54.840 -0.003 0.000 0.805 70 L CB -0.065 41.974 42.059 -0.034 0.000 0.963 70 L HN 0.765 nan 8.230 nan 0.000 0.459 71 N N -1.687 117.016 118.700 0.005 0.000 3.204 71 N HA 0.059 4.800 4.740 0.000 0.000 0.285 71 N C -0.543 174.979 175.510 0.021 0.000 1.536 71 N CA -0.545 52.510 53.050 0.008 0.000 0.832 71 N CB 1.736 40.216 38.487 -0.011 0.000 1.645 71 N HN -0.245 nan 8.380 nan 0.000 0.586 72 D N 0.169 120.588 120.400 0.030 0.000 2.317 72 D HA 0.060 4.700 4.640 0.000 0.000 0.211 72 D C 0.272 176.600 176.300 0.047 0.000 0.966 72 D CA 1.195 55.219 54.000 0.039 0.000 0.876 72 D CB 0.297 41.129 40.800 0.053 0.000 0.927 72 D HN 0.366 nan 8.370 nan 0.000 0.519 73 K N -0.493 119.941 120.400 0.057 0.000 2.447 73 K HA 0.300 4.621 4.320 0.000 0.000 0.205 73 K C 0.078 176.733 176.600 0.091 0.000 1.059 73 K CA 0.020 56.362 56.287 0.093 0.000 1.065 73 K CB 1.900 34.480 32.500 0.133 0.000 0.885 73 K HN 0.021 nan 8.250 nan 0.000 0.545 74 I N 0.971 121.574 120.570 0.055 0.000 2.569 74 I HA 0.455 4.625 4.170 0.000 0.000 0.290 74 I C -1.006 175.137 176.117 0.043 0.000 1.088 74 I CA -0.987 60.348 61.300 0.059 0.000 1.047 74 I CB 2.144 40.161 38.000 0.028 0.000 1.237 74 I HN -0.115 nan 8.210 nan 0.000 0.421 75 A N 5.204 128.056 122.820 0.053 0.000 2.515 75 A HA 0.941 5.261 4.320 0.000 0.000 0.296 75 A C -1.053 176.539 177.584 0.014 0.000 1.094 75 A CA -0.645 51.407 52.037 0.025 0.000 0.718 75 A CB 2.168 21.170 19.000 0.005 0.000 1.307 75 A HN 0.632 nan 8.150 nan 0.000 0.408 76 V N -2.212 117.693 119.914 -0.015 0.000 2.962 76 V HA 0.968 5.088 4.120 0.000 0.000 0.313 76 V C -0.074 176.044 176.094 0.039 0.000 1.099 76 V CA -0.440 61.814 62.300 -0.077 0.000 0.971 76 V CB 1.343 32.968 31.823 -0.330 0.000 1.028 76 V HN 2.019 nan 8.190 nan 0.000 0.430 77 A N 2.797 125.639 122.820 0.037 0.000 2.318 77 A HA 0.860 5.181 4.320 0.000 0.000 0.324 77 A C -0.498 177.156 177.584 0.116 0.000 1.170 77 A CA -0.672 51.396 52.037 0.052 0.000 0.810 77 A CB 1.392 20.378 19.000 -0.023 0.000 1.198 77 A HN 1.281 nan 8.150 nan 0.000 0.484 78 V N 1.182 121.176 119.914 0.133 0.000 2.532 78 V HA 0.729 4.849 4.120 0.000 0.000 0.295 78 V C 0.454 176.517 176.094 -0.052 0.000 1.041 78 V CA -0.041 62.281 62.300 0.037 0.000 0.926 78 V CB 1.479 33.386 31.823 0.139 0.000 0.992 78 V HN 1.238 nan 8.190 nan 0.000 0.457 79 A N 3.056 125.784 122.820 -0.154 0.000 2.457 79 A HA 0.914 5.234 4.320 0.000 0.000 0.283 79 A C 0.172 177.672 177.584 -0.140 0.000 1.166 79 A CA 0.271 52.239 52.037 -0.115 0.000 0.740 79 A CB 1.006 19.942 19.000 -0.106 0.000 1.181 79 A HN 1.778 nan 8.150 nan 0.000 0.446 80 G N 0.757 109.503 108.800 -0.089 0.000 2.247 80 G HA2 0.241 4.201 3.960 0.000 0.000 0.229 80 G HA3 0.241 4.201 3.960 0.000 0.000 0.229 80 G C -1.212 173.659 174.900 -0.049 0.000 1.345 80 G CA -0.886 44.169 45.100 -0.075 0.000 1.100 80 G HN 0.840 nan 8.290 nan 0.000 0.473 81 L N 2.592 123.788 121.223 -0.046 0.000 2.485 81 L HA 0.228 4.568 4.340 0.000 0.000 0.279 81 L C 2.196 179.054 176.870 -0.021 0.000 1.124 81 L CA 1.001 55.830 54.840 -0.020 0.000 0.888 81 L CB -0.471 41.584 42.059 -0.008 0.000 1.217 81 L HN 0.772 nan 8.230 nan 0.000 0.464 82 T N 2.591 117.147 114.554 0.004 0.000 2.665 82 T HA -0.249 4.101 4.350 0.000 0.000 0.268 82 T C 1.931 176.634 174.700 0.006 0.000 1.035 82 T CA 1.889 64.005 62.100 0.026 0.000 1.151 82 T CB 0.181 69.093 68.868 0.072 0.000 0.862 82 T HN 0.748 nan 8.240 nan 0.000 0.438 83 A N 1.864 124.694 122.820 0.016 0.000 1.908 83 A HA -0.195 4.125 4.320 0.000 0.000 0.218 83 A C 2.119 179.721 177.584 0.030 0.000 1.181 83 A CA 2.053 54.102 52.037 0.020 0.000 0.627 83 A CB -0.765 18.248 19.000 0.022 0.000 0.818 83 A HN 0.386 nan 8.150 nan 0.000 0.445 84 D N -0.108 120.318 120.400 0.044 0.000 2.097 84 D HA -0.015 4.625 4.640 0.000 0.000 0.195 84 D C 2.288 178.631 176.300 0.071 0.000 0.989 84 D CA 1.551 55.630 54.000 0.131 0.000 0.827 84 D CB -0.496 40.393 40.800 0.150 0.000 0.966 84 D HN 0.412 nan 8.370 nan 0.000 0.456 85 A N 1.242 124.045 122.820 -0.027 0.000 1.873 85 A HA -0.268 4.052 4.320 0.000 0.000 0.218 85 A C 2.028 179.574 177.584 -0.063 0.000 1.193 85 A CA 1.852 53.863 52.037 -0.044 0.000 0.629 85 A CB -0.699 18.234 19.000 -0.112 0.000 0.826 85 A HN 0.250 nan 8.150 nan 0.000 0.447 86 E N -0.370 119.746 120.200 -0.139 0.000 2.097 86 E HA -0.200 4.150 4.350 0.000 0.000 0.196 86 E C 1.969 178.519 176.600 -0.084 0.000 1.000 86 E CA 1.246 57.544 56.400 -0.171 0.000 0.804 86 E CB -0.381 29.254 29.700 -0.110 0.000 0.740 86 E HN 0.578 nan 8.360 nan 0.000 0.454 87 I N 1.231 121.790 120.570 -0.019 0.000 2.127 87 I HA -0.286 3.884 4.170 0.000 0.000 0.241 87 I C 2.552 178.631 176.117 -0.063 0.000 1.075 87 I CA 1.409 62.717 61.300 0.012 0.000 1.334 87 I CB -1.143 36.938 38.000 0.135 0.000 1.040 87 I HN 0.161 nan 8.210 nan 0.000 0.405 88 L N 0.179 121.316 121.223 -0.143 0.000 1.994 88 L HA -0.212 4.128 4.340 0.000 0.000 0.208 88 L C 2.653 179.432 176.870 -0.152 0.000 1.071 88 L CA 1.340 56.057 54.840 -0.205 0.000 0.745 88 L CB -0.534 41.412 42.059 -0.190 0.000 0.892 88 L HN 0.124 nan 8.230 nan 0.000 0.431 89 I N 0.314 120.796 120.570 -0.147 0.000 2.151 89 I HA -0.376 3.794 4.170 0.000 0.000 0.243 89 I C 2.382 178.421 176.117 -0.130 0.000 1.080 89 I CA 1.889 63.064 61.300 -0.208 0.000 1.339 89 I CB -0.373 37.458 38.000 -0.282 0.000 1.039 89 I HN 0.399 nan 8.210 nan 0.000 0.409 90 N N 0.309 118.954 118.700 -0.092 0.000 2.142 90 N HA -0.207 4.533 4.740 0.000 0.000 0.186 90 N C 1.896 177.390 175.510 -0.026 0.000 1.023 90 N CA 2.198 55.221 53.050 -0.045 0.000 0.852 90 N CB -0.244 38.229 38.487 -0.023 0.000 0.998 90 N HN 0.435 nan 8.380 nan 0.000 0.424 91 T N -2.670 111.864 114.554 -0.033 0.000 2.881 91 T HA 0.014 4.364 4.350 0.000 0.000 0.270 91 T C 1.841 176.546 174.700 0.008 0.000 1.068 91 T CA 1.169 63.262 62.100 -0.010 0.000 1.131 91 T CB -0.604 68.251 68.868 -0.022 0.000 0.871 91 T HN 0.253 nan 8.240 nan 0.000 0.479 92 A N 2.200 125.003 122.820 -0.029 0.000 1.855 92 A HA 0.042 4.362 4.320 0.000 0.000 0.215 92 A C 2.609 180.194 177.584 0.003 0.000 1.191 92 A CA 1.263 53.291 52.037 -0.016 0.000 0.613 92 A CB -0.663 18.274 19.000 -0.105 0.000 0.829 92 A HN 0.544 nan 8.150 nan 0.000 0.442 93 R N -0.517 119.972 120.500 -0.017 0.000 2.103 93 R HA -0.119 4.221 4.340 0.000 0.000 0.242 93 R C 1.981 178.297 176.300 0.026 0.000 1.142 93 R CA 1.700 57.798 56.100 -0.003 0.000 0.960 93 R CB -0.566 29.734 30.300 0.000 0.000 0.858 93 R HN 0.577 nan 8.270 nan 0.000 0.439 94 I N -0.455 120.141 120.570 0.042 0.000 2.202 94 I HA -0.283 3.887 4.170 0.000 0.000 0.242 94 I C 2.601 178.790 176.117 0.120 0.000 1.091 94 I CA 1.302 62.640 61.300 0.063 0.000 1.368 94 I CB -0.371 37.660 38.000 0.051 0.000 1.058 94 I HN 0.218 nan 8.210 nan 0.000 0.410 95 H N 1.574 120.646 119.070 0.003 0.000 2.352 95 H HA -0.172 4.384 4.556 0.000 0.000 0.299 95 H C 2.083 177.439 175.328 0.047 0.000 1.097 95 H CA 1.743 57.801 56.048 0.017 0.000 1.311 95 H CB -0.232 29.521 29.762 -0.016 0.000 1.377 95 H HN 0.311 nan 8.280 nan 0.000 0.504 96 A N 0.743 123.538 122.820 -0.042 0.000 1.883 96 A HA -0.192 4.128 4.320 0.000 0.000 0.217 96 A C 2.352 179.961 177.584 0.041 0.000 1.186 96 A CA 1.773 53.751 52.037 -0.099 0.000 0.624 96 A CB -0.385 18.567 19.000 -0.080 0.000 0.822 96 A HN 0.486 nan 8.150 nan 0.000 0.444 97 Q N 0.023 119.859 119.800 0.061 0.000 2.119 97 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 97 Q C 1.761 177.815 176.000 0.091 0.000 0.972 97 Q CA 1.248 57.093 55.803 0.071 0.000 0.847 97 Q CB -0.570 28.199 28.738 0.052 0.000 0.903 97 Q HN 0.659 nan 8.270 nan 0.000 0.433 98 N N 0.159 118.933 118.700 0.123 0.000 2.120 98 N HA -0.163 4.577 4.740 0.000 0.000 0.188 98 N C 1.695 177.275 175.510 0.116 0.000 1.024 98 N CA 0.928 54.044 53.050 0.111 0.000 0.852 98 N CB -0.465 38.112 38.487 0.150 0.000 1.003 98 N HN 0.304 nan 8.380 nan 0.000 0.424 99 Y N 1.364 121.713 120.300 0.082 0.000 2.097 99 Y HA -0.187 4.363 4.550 0.000 0.000 0.282 99 Y C 2.337 178.307 175.900 0.116 0.000 1.152 99 Y CA 1.215 59.392 58.100 0.129 0.000 1.136 99 Y CB -0.489 38.009 38.460 0.064 0.000 0.975 99 Y HN -0.015 nan 8.280 nan 0.000 0.498 100 L N 1.050 122.419 121.223 0.243 0.000 2.042 100 L HA -0.210 4.130 4.340 0.000 0.000 0.210 100 L C 2.381 179.269 176.870 0.031 0.000 1.076 100 L CA 2.132 57.062 54.840 0.149 0.000 0.749 100 L CB -0.866 41.266 42.059 0.122 0.000 0.893 100 L HN 0.225 nan 8.230 nan 0.000 0.432 101 K N -1.679 118.720 120.400 -0.001 0.000 2.097 101 K HA -0.139 4.181 4.320 0.000 0.000 0.205 101 K C 1.833 178.352 176.600 -0.134 0.000 1.050 101 K CA 1.759 58.018 56.287 -0.046 0.000 0.938 101 K CB -0.083 32.397 32.500 -0.033 0.000 0.718 101 K HN 0.397 nan 8.250 nan 0.000 0.442 102 T N -0.474 113.930 114.554 -0.250 0.000 2.812 102 T HA -0.073 4.277 4.350 0.000 0.000 0.264 102 T C 0.979 175.298 174.700 -0.635 0.000 1.042 102 T CA 1.179 62.975 62.100 -0.505 0.000 1.140 102 T CB -0.120 68.274 68.868 -0.790 0.000 0.870 102 T HN 0.255 nan 8.240 nan 0.000 0.445 103 Y N 0.248 120.394 120.300 -0.256 0.000 2.462 103 Y HA 0.392 4.942 4.550 0.000 0.000 0.253 103 Y C 1.217 177.047 175.900 -0.117 0.000 1.095 103 Y CA -0.865 57.095 58.100 -0.234 0.000 1.283 103 Y CB 0.168 38.370 38.460 -0.429 0.000 1.138 103 Y HN 0.031 nan 8.280 nan 0.000 0.522 104 N N 1.328 120.057 118.700 0.048 0.000 2.815 104 N HA -0.199 4.542 4.740 0.000 0.000 0.249 104 N C -0.947 174.616 175.510 0.090 0.000 1.114 104 N CA 1.026 54.109 53.050 0.055 0.000 0.717 104 N CB -1.113 37.394 38.487 0.033 0.000 1.074 104 N HN 0.533 nan 8.380 nan 0.000 0.555 105 E N 0.142 120.429 120.200 0.145 0.000 2.308 105 E HA 0.205 4.555 4.350 0.000 0.000 0.275 105 E C -1.148 175.613 176.600 0.269 0.000 0.890 105 E CA -0.797 55.707 56.400 0.173 0.000 0.754 105 E CB 1.370 31.170 29.700 0.166 0.000 1.207 105 E HN 0.025 nan 8.360 nan 0.000 0.426 106 D N 2.045 122.541 120.400 0.161 0.000 2.472 106 D HA 0.016 4.656 4.640 0.000 0.000 0.237 106 D C 0.169 176.491 176.300 0.036 0.000 1.141 106 D CA 0.329 54.395 54.000 0.111 0.000 0.875 106 D CB 0.798 41.627 40.800 0.048 0.000 1.192 106 D HN 0.403 nan 8.370 nan 0.000 0.450 107 I N 2.893 123.385 120.570 -0.131 0.000 2.598 107 I HA 0.025 4.195 4.170 0.000 0.000 0.284 107 I C -2.099 173.728 176.117 -0.482 0.000 1.140 107 I CA -1.374 59.521 61.300 -0.676 0.000 1.420 107 I CB 0.647 38.233 38.000 -0.690 0.000 1.387 107 I HN 0.044 nan 8.210 nan 0.000 0.553 108 P HA -0.034 nan 4.420 nan 0.000 0.265 108 P C 0.918 178.046 177.300 -0.286 0.000 1.193 108 P CA -0.211 62.713 63.100 -0.294 0.000 0.765 108 P CB 0.755 32.312 31.700 -0.238 0.000 0.823 109 V N 3.430 123.235 119.914 -0.181 0.000 2.250 109 V HA -0.303 3.817 4.120 0.000 0.000 0.250 109 V C 2.171 178.047 176.094 -0.365 0.000 1.060 109 V CA 2.315 64.506 62.300 -0.183 0.000 1.030 109 V CB -1.058 30.766 31.823 0.001 0.000 0.643 109 V HN 0.705 nan 8.190 nan 0.000 0.445 110 E N -0.071 119.918 120.200 -0.352 0.000 2.077 110 E HA -0.216 4.134 4.350 0.000 0.000 0.193 110 E C 2.227 178.523 176.600 -0.506 0.000 0.989 110 E CA 1.571 57.611 56.400 -0.601 0.000 0.800 110 E CB -0.177 29.327 29.700 -0.327 0.000 0.746 110 E HN 0.633 nan 8.360 nan 0.000 0.452 111 I N 1.180 121.544 120.570 -0.344 0.000 2.194 111 I HA -0.300 3.870 4.170 0.000 0.000 0.246 111 I C 2.681 178.620 176.117 -0.296 0.000 1.093 111 I CA 0.951 62.084 61.300 -0.280 0.000 1.355 111 I CB -0.268 37.554 38.000 -0.297 0.000 1.046 111 I HN 0.302 nan 8.210 nan 0.000 0.413 112 L N 0.154 121.132 121.223 -0.409 0.000 2.056 112 L HA -0.161 4.179 4.340 0.000 0.000 0.207 112 L C 2.484 179.117 176.870 -0.396 0.000 1.078 112 L CA 1.222 55.842 54.840 -0.367 0.000 0.749 112 L CB -0.077 41.758 42.059 -0.374 0.000 0.901 112 L HN -0.058 nan 8.230 nan 0.000 0.433 113 V N 0.327 119.830 119.914 -0.684 0.000 2.343 113 V HA -0.278 3.842 4.120 0.000 0.000 0.247 113 V C 2.771 178.320 176.094 -0.908 0.000 1.051 113 V CA 2.157 63.838 62.300 -1.032 0.000 1.036 113 V CB -0.766 30.143 31.823 -1.523 0.000 0.654 113 V HN 0.523 nan 8.190 nan 0.000 0.451 114 R N 0.032 120.026 120.500 -0.844 0.000 2.096 114 R HA -0.217 4.123 4.340 0.000 0.000 0.235 114 R C 2.431 178.572 176.300 -0.264 0.000 1.127 114 R CA 1.949 57.676 56.100 -0.621 0.000 0.968 114 R CB -0.163 29.950 30.300 -0.312 0.000 0.861 114 R HN 0.409 nan 8.270 nan 0.000 0.440 115 R N 0.648 121.043 120.500 -0.174 0.000 2.062 115 R HA -0.050 4.290 4.340 0.000 0.000 0.231 115 R C 2.309 178.560 176.300 -0.081 0.000 1.136 115 R CA 1.340 57.390 56.100 -0.083 0.000 0.948 115 R CB -0.704 29.579 30.300 -0.028 0.000 0.845 115 R HN 0.291 nan 8.270 nan 0.000 0.430 116 L N 0.117 121.282 121.223 -0.096 0.000 2.079 116 L HA -0.193 4.147 4.340 0.000 0.000 0.210 116 L C 1.996 178.848 176.870 -0.031 0.000 1.081 116 L CA 1.786 56.585 54.840 -0.068 0.000 0.752 116 L CB -0.217 41.805 42.059 -0.061 0.000 0.896 116 L HN 0.325 nan 8.230 nan 0.000 0.433 117 S N -0.554 115.110 115.700 -0.060 0.000 2.383 117 S HA -0.178 4.292 4.470 0.000 0.000 0.227 117 S C 1.454 176.093 174.600 0.065 0.000 1.026 117 S CA 1.211 59.433 58.200 0.035 0.000 0.981 117 S CB -0.279 62.941 63.200 0.035 0.000 0.818 117 S HN 0.479 nan 8.310 nan 0.000 0.472 118 D N 1.511 121.931 120.400 0.032 0.000 2.144 118 D HA -0.028 4.612 4.640 0.000 0.000 0.199 118 D C 1.794 178.148 176.300 0.091 0.000 0.984 118 D CA 0.756 54.793 54.000 0.062 0.000 0.834 118 D CB -0.316 40.505 40.800 0.035 0.000 0.955 118 D HN 0.345 nan 8.370 nan 0.000 0.465 119 I N 0.769 121.385 120.570 0.076 0.000 2.179 119 I HA -0.274 3.897 4.170 0.000 0.000 0.242 119 I C 2.303 178.562 176.117 0.238 0.000 1.088 119 I CA 1.157 62.542 61.300 0.142 0.000 1.357 119 I CB -0.087 37.943 38.000 0.051 0.000 1.051 119 I HN -0.045 nan 8.210 nan 0.000 0.409 120 K N 0.131 120.612 120.400 0.134 0.000 2.032 120 K HA -0.251 4.069 4.320 0.000 0.000 0.209 120 K C 2.210 178.942 176.600 0.219 0.000 1.048 120 K CA 1.246 57.648 56.287 0.191 0.000 0.927 120 K CB -0.273 32.301 32.500 0.123 0.000 0.712 120 K HN 0.255 nan 8.250 nan 0.000 0.441 121 Q N 0.744 120.633 119.800 0.148 0.000 2.135 121 Q HA -0.158 4.183 4.340 0.000 0.000 0.204 121 Q C 2.015 178.043 176.000 0.047 0.000 0.981 121 Q CA 2.053 57.913 55.803 0.096 0.000 0.856 121 Q CB -0.400 28.389 28.738 0.086 0.000 0.902 121 Q HN 0.424 nan 8.270 nan 0.000 0.425 122 G N -0.442 108.406 108.800 0.080 0.000 2.459 122 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 122 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 122 G C 0.938 175.631 174.900 -0.346 0.000 1.183 122 G CA 0.832 45.852 45.100 -0.133 0.000 0.776 122 G HN 0.424 nan 8.290 nan 0.000 0.552 123 Y N 1.070 121.299 120.300 -0.118 0.000 2.716 123 Y HA 0.022 4.573 4.550 0.000 0.000 0.302 123 Y C 2.885 178.698 175.900 -0.146 0.000 1.160 123 Y CA 1.212 59.245 58.100 -0.111 0.000 1.362 123 Y CB -0.172 38.281 38.460 -0.013 0.000 0.988 123 Y HN 0.138 nan 8.280 nan 0.000 0.546 124 T N -1.699 112.827 114.554 -0.047 0.000 3.037 124 T HA -0.042 4.308 4.350 0.000 0.000 0.252 124 T C 1.685 176.277 174.700 -0.179 0.000 1.073 124 T CA 0.673 62.721 62.100 -0.087 0.000 1.091 124 T CB 0.218 69.058 68.868 -0.047 0.000 0.935 124 T HN 0.340 nan 8.240 nan 0.000 0.488 125 Q N -0.047 119.591 119.800 -0.270 0.000 2.316 125 Q HA 0.115 4.455 4.340 0.000 0.000 0.235 125 Q C -0.409 175.497 176.000 -0.157 0.000 0.863 125 Q CA -0.006 55.669 55.803 -0.214 0.000 0.939 125 Q CB 0.591 29.260 28.738 -0.116 0.000 1.108 125 Q HN 0.723 nan 8.270 nan 0.000 0.522 126 H N -5.171 113.858 119.070 -0.068 0.000 3.014 126 H HA 0.572 5.128 4.556 0.000 0.000 0.337 126 H C 0.315 175.568 175.328 -0.124 0.000 1.320 126 H CA -0.311 55.689 56.048 -0.079 0.000 1.128 126 H CB 0.824 30.546 29.762 -0.067 0.000 1.862 126 H HN 0.013 nan 8.280 nan 0.000 0.536 127 G N -0.747 108.110 108.800 0.094 0.000 2.213 127 G HA2 0.032 3.992 3.960 0.000 0.000 0.236 127 G HA3 0.032 3.992 3.960 0.000 0.000 0.236 127 G C 1.342 176.219 174.900 -0.039 0.000 0.991 127 G CA 0.812 45.911 45.100 -0.000 0.000 0.629 127 G HN 2.013 nan 8.290 nan 0.000 0.517 128 G N -0.359 108.422 108.800 -0.033 0.000 2.233 128 G HA2 -0.220 3.740 3.960 0.000 0.000 0.270 128 G HA3 -0.220 3.740 3.960 0.000 0.000 0.270 128 G C 0.398 175.288 174.900 -0.017 0.000 1.011 128 G CA 1.166 46.254 45.100 -0.019 0.000 0.762 128 G HN 1.362 nan 8.290 nan 0.000 0.511 129 L N -0.801 120.404 121.223 -0.030 0.000 2.332 129 L HA 0.632 4.972 4.340 0.000 0.000 0.269 129 L C 1.332 178.223 176.870 0.035 0.000 1.016 129 L CA -1.431 53.414 54.840 0.008 0.000 0.809 129 L CB 1.104 43.182 42.059 0.032 0.000 1.280 129 L HN 0.414 nan 8.230 nan 0.000 0.447 130 R N 0.490 120.999 120.500 0.014 0.000 2.582 130 R HA 0.453 4.793 4.340 0.000 0.000 0.271 130 R C -2.630 173.638 176.300 -0.054 0.000 1.078 130 R CA -1.392 54.701 56.100 -0.012 0.000 1.127 130 R CB -0.193 30.086 30.300 -0.034 0.000 1.038 130 R HN 0.217 nan 8.270 nan 0.000 0.500 131 P HA 0.100 nan 4.420 nan 0.000 0.275 131 P C -0.990 176.183 177.300 -0.211 0.000 1.266 131 P CA -0.429 62.630 63.100 -0.068 0.000 0.793 131 P CB 0.307 32.025 31.700 0.029 0.000 1.074 132 F N -0.430 119.424 119.950 -0.160 0.000 2.445 132 F HA 0.338 4.865 4.527 0.000 0.000 0.359 132 F C 1.714 177.443 175.800 -0.117 0.000 1.101 132 F CA 0.085 57.983 58.000 -0.169 0.000 1.177 132 F CB -0.047 38.828 39.000 -0.209 0.000 1.110 132 F HN 0.258 nan 8.300 nan 0.000 0.522 133 G N 3.705 112.531 108.800 0.044 0.000 3.197 133 G HA2 0.410 4.370 3.960 0.000 0.000 0.257 133 G HA3 0.410 4.370 3.960 0.000 0.000 0.257 133 G C -0.658 174.213 174.900 -0.049 0.000 0.835 133 G CA -0.031 45.071 45.100 0.004 0.000 2.001 133 G HN 0.433 nan 8.290 nan 0.000 0.625 134 V N -0.170 119.687 119.914 -0.095 0.000 2.971 134 V HA 0.639 4.759 4.120 0.000 0.000 0.309 134 V C -0.331 175.559 176.094 -0.340 0.000 1.130 134 V CA -0.781 61.348 62.300 -0.286 0.000 0.964 134 V CB 2.429 33.967 31.823 -0.475 0.000 1.029 134 V HN 0.294 nan 8.190 nan 0.000 0.427 135 S N 2.625 118.077 115.700 -0.414 0.000 2.532 135 S HA 0.803 5.273 4.470 0.000 0.000 0.299 135 S C -1.163 173.195 174.600 -0.403 0.000 1.105 135 S CA -0.341 57.691 58.200 -0.280 0.000 1.018 135 S CB 1.145 64.267 63.200 -0.129 0.000 1.021 135 S HN 0.465 nan 8.310 nan 0.000 0.483 136 F N 2.040 121.931 119.950 -0.099 0.000 2.507 136 F HA 0.631 5.158 4.527 0.000 0.000 0.327 136 F C 0.039 175.715 175.800 -0.206 0.000 1.068 136 F CA -0.923 56.912 58.000 -0.275 0.000 0.965 136 F CB 1.324 39.931 39.000 -0.655 0.000 1.192 136 F HN 0.290 nan 8.300 nan 0.000 0.476 137 I N 2.897 123.464 120.570 -0.006 0.000 2.439 137 I HA 0.246 4.416 4.170 0.000 0.000 0.283 137 I C -1.375 174.747 176.117 0.008 0.000 1.023 137 I CA -0.735 60.603 61.300 0.064 0.000 1.100 137 I CB 1.186 39.196 38.000 0.016 0.000 1.238 137 I HN 0.429 nan 8.210 nan 0.000 0.445 138 Y N 4.867 125.265 120.300 0.162 0.000 2.320 138 Y HA 0.654 5.204 4.550 0.000 0.000 0.334 138 Y C 0.449 176.429 175.900 0.133 0.000 1.055 138 Y CA -0.970 57.199 58.100 0.115 0.000 1.143 138 Y CB 1.504 40.026 38.460 0.102 0.000 1.193 138 Y HN 0.537 nan 8.280 nan 0.000 0.477 139 A N 2.554 125.508 122.820 0.223 0.000 2.285 139 A HA 0.860 5.180 4.320 0.000 0.000 0.310 139 A C 0.051 177.746 177.584 0.184 0.000 1.266 139 A CA -0.038 52.102 52.037 0.171 0.000 0.832 139 A CB 0.326 19.372 19.000 0.077 0.000 1.163 139 A HN 0.920 nan 8.150 nan 0.000 0.499 140 G N 0.017 108.951 108.800 0.224 0.000 2.687 140 G HA2 0.594 4.554 3.960 0.000 0.000 0.291 140 G HA3 0.594 4.554 3.960 0.000 0.000 0.291 140 G C -1.954 173.098 174.900 0.254 0.000 1.420 140 G CA -0.512 44.712 45.100 0.207 0.000 0.796 140 G HN 1.155 nan 8.290 nan 0.000 0.485 141 Y N 0.816 121.141 120.300 0.041 0.000 2.479 141 Y HA 0.566 5.116 4.550 0.000 0.000 0.338 141 Y C -1.675 174.181 175.900 -0.073 0.000 1.055 141 Y CA -0.896 57.163 58.100 -0.068 0.000 1.023 141 Y CB 2.249 40.579 38.460 -0.218 0.000 1.287 141 Y HN 0.904 nan 8.280 nan 0.000 0.447 142 D N 2.134 121.939 120.400 -0.992 0.000 2.602 142 D HA 0.180 4.820 4.640 0.000 0.000 0.236 142 D C -0.714 175.076 176.300 -0.851 0.000 1.209 142 D CA -0.673 52.919 54.000 -0.680 0.000 0.831 142 D CB 1.143 41.773 40.800 -0.283 0.000 1.478 142 D HN 0.471 nan 8.370 nan 0.000 0.438 143 D N -0.103 120.040 120.400 -0.427 0.000 2.346 143 D HA -0.090 4.550 4.640 0.000 0.000 0.248 143 D C 0.727 176.885 176.300 -0.237 0.000 1.173 143 D CA -0.002 53.838 54.000 -0.266 0.000 0.878 143 D CB 0.030 40.775 40.800 -0.092 0.000 0.919 143 D HN 0.505 nan 8.370 nan 0.000 0.513 144 R N -0.546 119.780 120.500 -0.290 0.000 2.476 144 R HA 0.333 4.673 4.340 0.000 0.000 0.276 144 R C 0.376 176.397 176.300 -0.465 0.000 0.941 144 R CA 0.115 56.000 56.100 -0.357 0.000 1.088 144 R CB 0.701 30.771 30.300 -0.384 0.000 1.216 144 R HN 0.207 nan 8.270 nan 0.000 0.533 145 G N -0.710 107.960 108.800 -0.216 0.000 2.664 145 G HA2 0.166 4.126 3.960 0.000 0.000 0.303 145 G HA3 0.166 4.126 3.960 0.000 0.000 0.303 145 G C -1.554 173.249 174.900 -0.162 0.000 1.243 145 G CA -0.849 44.054 45.100 -0.329 0.000 0.826 145 G HN 0.049 nan 8.290 nan 0.000 0.498 146 Y N 1.310 121.791 120.300 0.302 0.000 2.810 146 Y HA 0.308 4.858 4.550 0.000 0.000 0.332 146 Y C 1.151 177.115 175.900 0.106 0.000 1.243 146 Y CA 0.871 59.126 58.100 0.257 0.000 1.537 146 Y CB 0.223 38.818 38.460 0.225 0.000 1.265 146 Y HN 0.284 nan 8.280 nan 0.000 0.572 147 Q N 2.223 122.153 119.800 0.216 0.000 2.423 147 Q HA 0.680 5.020 4.340 0.000 0.000 0.278 147 Q C -1.800 174.209 176.000 0.015 0.000 1.097 147 Q CA -1.266 54.551 55.803 0.025 0.000 0.809 147 Q CB 2.818 31.571 28.738 0.025 0.000 1.391 147 Q HN 0.506 nan 8.270 nan 0.000 0.428 148 L N 1.979 123.095 121.223 -0.178 0.000 2.406 148 L HA 0.542 4.882 4.340 0.000 0.000 0.272 148 L C -1.975 174.824 176.870 -0.117 0.000 0.980 148 L CA -0.197 54.632 54.840 -0.019 0.000 0.831 148 L CB 1.107 43.192 42.059 0.043 0.000 1.253 148 L HN 0.588 nan 8.230 nan 0.000 0.406 149 Y N 1.867 122.333 120.300 0.275 0.000 2.659 149 Y HA 0.826 5.376 4.550 0.000 0.000 0.333 149 Y C 0.218 176.431 175.900 0.522 0.000 1.064 149 Y CA -0.775 57.533 58.100 0.346 0.000 1.141 149 Y CB 2.524 41.067 38.460 0.138 0.000 1.316 149 Y HN 0.459 nan 8.280 nan 0.000 0.509 150 T N 1.126 116.131 114.554 0.752 0.000 3.041 150 T HA 0.573 4.923 4.350 0.000 0.000 0.321 150 T C -1.584 173.467 174.700 0.586 0.000 1.184 150 T CA -0.787 61.676 62.100 0.605 0.000 1.050 150 T CB 0.724 69.857 68.868 0.441 0.000 1.159 150 T HN 0.729 nan 8.240 nan 0.000 0.469 151 S N 3.106 119.125 115.700 0.531 0.000 2.569 151 S HA 0.884 5.354 4.470 0.000 0.000 0.280 151 S C -0.780 173.974 174.600 0.258 0.000 1.111 151 S CA -0.950 57.511 58.200 0.434 0.000 0.887 151 S CB 1.795 65.305 63.200 0.518 0.000 1.095 151 S HN 0.886 nan 8.310 nan 0.000 0.476 152 N N -0.232 118.580 118.700 0.186 0.000 2.761 152 N HA 0.647 5.387 4.740 0.000 0.000 0.283 152 N C -2.792 172.768 175.510 0.084 0.000 1.377 152 N CA -2.153 50.950 53.050 0.088 0.000 0.791 152 N CB -0.033 38.496 38.487 0.070 0.000 1.540 152 N HN 0.235 nan 8.380 nan 0.000 0.539 153 P HA -0.234 nan 4.420 nan 0.000 0.217 153 P C 1.070 178.419 177.300 0.081 0.000 1.148 153 P CA 2.115 65.256 63.100 0.069 0.000 0.834 153 P CB -0.001 31.726 31.700 0.045 0.000 0.783 154 S N -1.782 113.960 115.700 0.069 0.000 2.382 154 S HA -0.026 4.444 4.470 0.000 0.000 0.228 154 S C 1.810 176.461 174.600 0.086 0.000 1.027 154 S CA 1.373 59.610 58.200 0.061 0.000 0.991 154 S CB -1.429 61.805 63.200 0.056 0.000 0.823 154 S HN 0.313 nan 8.310 nan 0.000 0.469 155 G N 1.210 110.081 108.800 0.119 0.000 2.168 155 G HA2 -0.211 3.749 3.960 0.000 0.000 0.197 155 G HA3 -0.211 3.749 3.960 0.000 0.000 0.197 155 G C -0.202 174.806 174.900 0.180 0.000 0.997 155 G CA 0.008 45.193 45.100 0.143 0.000 0.658 155 G HN 0.732 nan 8.290 nan 0.000 0.513 156 N N -0.065 118.734 118.700 0.166 0.000 2.509 156 N HA 0.661 5.401 4.740 0.000 0.000 0.287 156 N C -0.278 175.386 175.510 0.257 0.000 1.121 156 N CA -0.522 52.622 53.050 0.157 0.000 0.977 156 N CB 0.824 39.361 38.487 0.083 0.000 1.167 156 N HN 0.501 nan 8.380 nan 0.000 0.476 157 Y N -0.714 119.640 120.300 0.089 0.000 2.553 157 Y HA 0.640 5.190 4.550 0.000 0.000 0.347 157 Y C -0.993 174.978 175.900 0.119 0.000 1.019 157 Y CA -0.855 57.326 58.100 0.134 0.000 1.032 157 Y CB 1.332 39.832 38.460 0.067 0.000 1.284 157 Y HN 0.450 nan 8.280 nan 0.000 0.466 158 T N -0.720 113.973 114.554 0.231 0.000 2.816 158 T HA 0.790 5.140 4.350 0.000 0.000 0.299 158 T C -0.382 174.326 174.700 0.014 0.000 1.230 158 T CA -0.540 61.543 62.100 -0.029 0.000 1.007 158 T CB 1.306 70.056 68.868 -0.197 0.000 1.289 158 T HN 1.310 nan 8.240 nan 0.000 0.508 159 G N -0.719 107.844 108.800 -0.395 0.000 2.410 159 G HA2 0.646 4.606 3.960 0.000 0.000 0.330 159 G HA3 0.646 4.606 3.960 0.000 0.000 0.330 159 G C -1.846 172.566 174.900 -0.813 0.000 1.142 159 G CA -0.978 43.813 45.100 -0.514 0.000 0.902 159 G HN 0.676 nan 8.290 nan 0.000 0.491 160 W N -0.415 120.768 121.300 -0.195 0.000 3.062 160 W HA 0.526 5.186 4.660 0.000 0.000 0.336 160 W C 0.819 177.229 176.519 -0.182 0.000 1.224 160 W CA -0.859 56.393 57.345 -0.156 0.000 1.159 160 W CB 2.122 31.509 29.460 -0.122 0.000 1.454 160 W HN 0.467 nan 8.180 nan 0.000 0.569 161 K N 0.930 121.358 120.400 0.047 0.000 2.244 161 K HA 0.531 4.851 4.320 0.000 0.000 0.200 161 K C 0.233 176.632 176.600 -0.335 0.000 1.052 161 K CA 0.626 56.824 56.287 -0.148 0.000 0.980 161 K CB 0.644 32.998 32.500 -0.245 0.000 0.838 161 K HN 0.309 nan 8.250 nan 0.000 0.481 162 A N 1.100 123.746 122.820 -0.290 0.000 2.517 162 A HA 0.675 4.995 4.320 0.000 0.000 0.297 162 A C -1.729 175.724 177.584 -0.218 0.000 1.050 162 A CA -0.591 51.270 52.037 -0.293 0.000 0.694 162 A CB 1.296 20.007 19.000 -0.481 0.000 1.277 162 A HN 0.100 nan 8.150 nan 0.000 0.400 163 I N 0.800 121.207 120.570 -0.271 0.000 2.947 163 I HA 0.709 4.880 4.170 0.000 0.000 0.301 163 I C -0.601 175.320 176.117 -0.326 0.000 1.453 163 I CA 0.414 61.429 61.300 -0.475 0.000 0.984 163 I CB 2.397 39.862 38.000 -0.892 0.000 1.333 163 I HN 1.191 nan 8.210 nan 0.000 0.475 164 S N 4.735 120.232 115.700 -0.337 0.000 2.569 164 S HA 0.970 5.440 4.470 0.000 0.000 0.280 164 S C -1.008 173.464 174.600 -0.212 0.000 1.111 164 S CA -0.265 57.805 58.200 -0.217 0.000 0.887 164 S CB 1.603 64.708 63.200 -0.160 0.000 1.095 164 S HN 1.482 nan 8.310 nan 0.000 0.476 165 V N -1.594 118.231 119.914 -0.148 0.000 3.078 165 V HA 1.030 5.150 4.120 0.000 0.000 0.311 165 V C 0.611 176.646 176.094 -0.099 0.000 1.138 165 V CA 0.106 62.331 62.300 -0.125 0.000 1.007 165 V CB 0.646 32.404 31.823 -0.108 0.000 1.045 165 V HN 2.370 nan 8.190 nan 0.000 0.432 166 G N 0.996 109.740 108.800 -0.094 0.000 2.464 166 G HA2 0.371 4.331 3.960 0.000 0.000 0.216 166 G HA3 0.371 4.331 3.960 0.000 0.000 0.216 166 G C 0.253 175.104 174.900 -0.083 0.000 1.186 166 G CA -0.079 44.973 45.100 -0.081 0.000 1.010 166 G HN 2.405 nan 8.290 nan 0.000 0.585 167 A N -0.027 122.756 122.820 -0.061 0.000 2.351 167 A HA 0.576 4.896 4.320 0.000 0.000 0.257 167 A C 1.141 178.696 177.584 -0.049 0.000 1.087 167 A CA 0.986 52.991 52.037 -0.052 0.000 0.798 167 A CB -0.121 18.870 19.000 -0.015 0.000 1.033 167 A HN 1.875 nan 8.150 nan 0.000 0.488 168 N N 0.449 119.122 118.700 -0.044 0.000 2.721 168 N HA -0.202 4.538 4.740 0.000 0.000 0.249 168 N C 1.037 176.517 175.510 -0.051 0.000 1.072 168 N CA 1.398 54.426 53.050 -0.038 0.000 0.710 168 N CB -1.881 36.592 38.487 -0.024 0.000 0.993 168 N HN 0.991 nan 8.380 nan 0.000 0.547 169 T N -4.141 110.373 114.554 -0.068 0.000 2.821 169 T HA -0.148 4.203 4.350 0.000 0.000 0.267 169 T C 1.877 176.532 174.700 -0.076 0.000 1.046 169 T CA 1.568 63.616 62.100 -0.087 0.000 1.139 169 T CB -0.191 68.612 68.868 -0.108 0.000 0.871 169 T HN 0.308 nan 8.240 nan 0.000 0.454 170 S N 1.888 117.553 115.700 -0.057 0.000 2.359 170 S HA -0.142 4.329 4.470 0.000 0.000 0.223 170 S C 2.469 177.048 174.600 -0.035 0.000 1.039 170 S CA 1.724 59.899 58.200 -0.042 0.000 1.042 170 S CB -1.063 62.120 63.200 -0.028 0.000 0.915 170 S HN 0.737 nan 8.310 nan 0.000 0.439 171 A N 1.546 124.348 122.820 -0.030 0.000 1.858 171 A HA 0.149 4.469 4.320 0.000 0.000 0.216 171 A C 2.541 180.110 177.584 -0.026 0.000 1.190 171 A CA 2.161 54.185 52.037 -0.021 0.000 0.617 171 A CB -1.584 17.406 19.000 -0.016 0.000 0.827 171 A HN 0.862 nan 8.150 nan 0.000 0.443 172 A N -1.444 121.353 122.820 -0.038 0.000 1.908 172 A HA -0.231 4.089 4.320 0.000 0.000 0.218 172 A C 2.149 179.700 177.584 -0.054 0.000 1.181 172 A CA 2.219 54.230 52.037 -0.044 0.000 0.627 172 A CB -0.549 18.415 19.000 -0.059 0.000 0.818 172 A HN 0.492 nan 8.150 nan 0.000 0.445 173 Q N -0.572 119.185 119.800 -0.073 0.000 2.084 173 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 173 Q C 2.171 178.148 176.000 -0.038 0.000 0.978 173 Q CA 2.294 58.047 55.803 -0.082 0.000 0.844 173 Q CB -0.945 27.732 28.738 -0.101 0.000 0.898 173 Q HN 0.631 nan 8.270 nan 0.000 0.426 174 T N 0.664 115.205 114.554 -0.022 0.000 2.708 174 T HA -0.107 4.243 4.350 0.000 0.000 0.266 174 T C 1.705 176.409 174.700 0.007 0.000 1.037 174 T CA 1.335 63.434 62.100 -0.002 0.000 1.146 174 T CB -0.292 68.575 68.868 -0.001 0.000 0.865 174 T HN 0.231 nan 8.240 nan 0.000 0.435 175 L N 0.402 121.627 121.223 0.002 0.000 2.079 175 L HA -0.070 4.270 4.340 0.000 0.000 0.210 175 L C 2.446 179.332 176.870 0.026 0.000 1.081 175 L CA 1.136 55.983 54.840 0.013 0.000 0.752 175 L CB -0.645 41.419 42.059 0.007 0.000 0.896 175 L HN 0.272 nan 8.230 nan 0.000 0.433 176 L N -0.768 120.464 121.223 0.015 0.000 2.109 176 L HA -0.171 4.169 4.340 0.000 0.000 0.207 176 L C 2.545 179.460 176.870 0.074 0.000 1.086 176 L CA 0.960 55.819 54.840 0.032 0.000 0.760 176 L CB -0.350 41.691 42.059 -0.030 0.000 0.910 176 L HN 0.317 nan 8.230 nan 0.000 0.437 177 Q N -0.224 119.606 119.800 0.050 0.000 2.488 177 Q HA -0.146 4.194 4.340 0.000 0.000 0.211 177 Q C 2.083 178.133 176.000 0.083 0.000 0.967 177 Q CA 0.753 56.602 55.803 0.076 0.000 0.926 177 Q CB 0.210 28.979 28.738 0.051 0.000 0.992 177 Q HN 0.472 nan 8.270 nan 0.000 0.506 178 M N -0.795 118.846 119.600 0.068 0.000 2.534 178 M HA -0.009 4.471 4.480 0.000 0.000 0.263 178 M C 0.002 176.339 176.300 0.061 0.000 1.152 178 M CA 0.927 56.260 55.300 0.055 0.000 1.145 178 M CB 0.795 33.417 32.600 0.038 0.000 1.333 178 M HN 0.043 nan 8.290 nan 0.000 0.477 179 D N -1.006 119.444 120.400 0.082 0.000 2.500 179 D HA 0.064 4.704 4.640 0.000 0.000 0.217 179 D C -0.644 175.715 176.300 0.099 0.000 1.159 179 D CA -0.069 53.974 54.000 0.072 0.000 0.828 179 D CB 0.310 41.145 40.800 0.058 0.000 1.039 179 D HN 0.230 nan 8.370 nan 0.000 0.512 180 Y N 3.324 123.634 120.300 0.017 0.000 2.346 180 Y HA 0.221 4.771 4.550 0.000 0.000 0.330 180 Y C 0.067 175.979 175.900 0.020 0.000 1.178 180 Y CA -0.411 57.701 58.100 0.020 0.000 1.331 180 Y CB 0.581 39.057 38.460 0.026 0.000 1.253 180 Y HN -0.225 nan 8.280 nan 0.000 0.529 181 K N 3.359 123.266 120.400 -0.821 0.000 2.553 181 K HA 0.311 4.632 4.320 0.000 0.000 0.250 181 K C -0.554 175.610 176.600 -0.727 0.000 0.953 181 K CA -0.836 55.120 56.287 -0.552 0.000 0.800 181 K CB 1.803 34.152 32.500 -0.253 0.000 1.243 181 K HN 0.405 nan 8.250 nan 0.000 0.435 182 D N 2.192 122.332 120.400 -0.433 0.000 2.191 182 D HA -0.251 4.389 4.640 0.000 0.000 0.195 182 D C 0.823 177.030 176.300 -0.156 0.000 1.003 182 D CA 2.391 56.262 54.000 -0.216 0.000 0.867 182 D CB -0.135 40.637 40.800 -0.047 0.000 0.926 182 D HN 0.871 nan 8.370 nan 0.000 0.450 183 D N -1.039 119.273 120.400 -0.147 0.000 2.363 183 D HA -0.050 4.590 4.640 0.000 0.000 0.226 183 D C 0.647 176.891 176.300 -0.092 0.000 1.020 183 D CA -0.065 53.883 54.000 -0.087 0.000 0.892 183 D CB -0.358 40.405 40.800 -0.062 0.000 0.900 183 D HN 0.142 nan 8.370 nan 0.000 0.531 184 M N 0.680 120.186 119.600 -0.156 0.000 2.246 184 M HA 0.000 4.480 4.480 0.000 0.000 0.327 184 M C 0.639 176.913 176.300 -0.043 0.000 1.090 184 M CA 0.436 55.671 55.300 -0.108 0.000 1.087 184 M CB 0.657 33.172 32.600 -0.141 0.000 1.587 184 M HN -0.044 nan 8.290 nan 0.000 0.444 185 K N 2.242 122.629 120.400 -0.022 0.000 2.156 185 K HA 0.268 4.588 4.320 0.000 0.000 0.254 185 K C 0.505 177.106 176.600 0.002 0.000 0.950 185 K CA -0.394 55.887 56.287 -0.010 0.000 0.849 185 K CB 1.610 34.109 32.500 -0.003 0.000 1.100 185 K HN 0.556 nan 8.250 nan 0.000 0.434 186 V N 3.127 123.035 119.914 -0.011 0.000 2.242 186 V HA -0.371 3.749 4.120 0.000 0.000 0.257 186 V C 1.404 177.528 176.094 0.050 0.000 1.073 186 V CA 2.667 64.968 62.300 0.001 0.000 1.058 186 V CB -0.551 31.267 31.823 -0.009 0.000 0.664 186 V HN 0.799 nan 8.190 nan 0.000 0.451 187 D N -0.577 119.857 120.400 0.057 0.000 2.182 187 D HA -0.149 4.491 4.640 0.000 0.000 0.201 187 D C 1.865 178.206 176.300 0.069 0.000 0.986 187 D CA 1.267 55.313 54.000 0.078 0.000 0.847 187 D CB -0.305 40.531 40.800 0.061 0.000 0.942 187 D HN 0.493 nan 8.370 nan 0.000 0.467 188 D N -0.123 120.305 120.400 0.046 0.000 2.117 188 D HA -0.057 4.583 4.640 0.000 0.000 0.198 188 D C 2.076 178.414 176.300 0.063 0.000 0.982 188 D CA 1.228 55.252 54.000 0.040 0.000 0.828 188 D CB -0.398 40.410 40.800 0.013 0.000 0.967 188 D HN 0.169 nan 8.370 nan 0.000 0.464 189 A N 0.719 123.581 122.820 0.071 0.000 1.902 189 A HA -0.136 4.184 4.320 0.000 0.000 0.217 189 A C 2.374 180.025 177.584 0.111 0.000 1.181 189 A CA 0.864 52.958 52.037 0.096 0.000 0.623 189 A CB -0.721 18.328 19.000 0.082 0.000 0.818 189 A HN 0.196 nan 8.150 nan 0.000 0.443 190 I N -0.798 119.855 120.570 0.138 0.000 2.163 190 I HA -0.281 3.889 4.170 0.000 0.000 0.243 190 I C 2.611 178.851 176.117 0.206 0.000 1.085 190 I CA 1.927 63.377 61.300 0.250 0.000 1.347 190 I CB -0.357 37.815 38.000 0.286 0.000 1.044 190 I HN 0.501 nan 8.210 nan 0.000 0.408 191 E N 1.008 121.282 120.200 0.122 0.000 2.077 191 E HA -0.229 4.121 4.350 0.000 0.000 0.193 191 E C 2.391 179.038 176.600 0.079 0.000 0.989 191 E CA 0.891 57.339 56.400 0.079 0.000 0.800 191 E CB 0.023 29.756 29.700 0.055 0.000 0.746 191 E HN 0.423 nan 8.360 nan 0.000 0.452 192 L N 0.262 121.536 121.223 0.086 0.000 2.042 192 L HA -0.205 4.135 4.340 0.000 0.000 0.210 192 L C 2.425 179.343 176.870 0.081 0.000 1.076 192 L CA 1.414 56.302 54.840 0.080 0.000 0.749 192 L CB -0.395 41.724 42.059 0.099 0.000 0.893 192 L HN 0.210 nan 8.230 nan 0.000 0.432 193 A N 0.103 122.986 122.820 0.105 0.000 1.865 193 A HA -0.236 4.084 4.320 0.000 0.000 0.217 193 A C 2.145 179.800 177.584 0.119 0.000 1.191 193 A CA 1.751 53.853 52.037 0.107 0.000 0.623 193 A CB -0.872 18.212 19.000 0.140 0.000 0.826 193 A HN 0.474 nan 8.150 nan 0.000 0.444 194 L N -0.787 120.519 121.223 0.138 0.000 2.042 194 L HA -0.215 4.125 4.340 0.000 0.000 0.210 194 L C 2.623 179.519 176.870 0.044 0.000 1.076 194 L CA 1.429 56.313 54.840 0.074 0.000 0.749 194 L CB -0.508 41.553 42.059 0.003 0.000 0.893 194 L HN 0.308 nan 8.230 nan 0.000 0.432 195 K N -0.267 120.158 120.400 0.042 0.000 2.026 195 K HA -0.108 4.212 4.320 0.000 0.000 0.208 195 K C 2.090 178.706 176.600 0.027 0.000 1.048 195 K CA 1.818 58.123 56.287 0.030 0.000 0.929 195 K CB -0.890 31.629 32.500 0.031 0.000 0.713 195 K HN 0.308 nan 8.250 nan 0.000 0.439 196 T N 2.872 117.444 114.554 0.031 0.000 2.652 196 T HA -0.125 4.225 4.350 0.000 0.000 0.267 196 T C 2.128 176.836 174.700 0.013 0.000 1.039 196 T CA 1.223 63.334 62.100 0.018 0.000 1.153 196 T CB -0.355 68.521 68.868 0.013 0.000 0.863 196 T HN 0.092 nan 8.240 nan 0.000 0.428 197 L N 0.755 121.990 121.223 0.021 0.000 2.012 197 L HA -0.138 4.202 4.340 0.000 0.000 0.210 197 L C 2.925 179.802 176.870 0.013 0.000 1.073 197 L CA 1.225 56.075 54.840 0.017 0.000 0.748 197 L CB -0.679 41.401 42.059 0.034 0.000 0.891 197 L HN 0.282 nan 8.230 nan 0.000 0.431 198 S N -0.471 115.238 115.700 0.016 0.000 2.419 198 S HA -0.195 4.275 4.470 0.000 0.000 0.235 198 S C 1.869 176.474 174.600 0.008 0.000 1.019 198 S CA 1.452 59.658 58.200 0.011 0.000 0.982 198 S CB -0.029 63.177 63.200 0.011 0.000 0.789 198 S HN 0.363 nan 8.310 nan 0.000 0.490 199 K N 0.407 120.812 120.400 0.008 0.000 2.323 199 K HA 0.062 4.382 4.320 0.000 0.000 0.197 199 K C 1.127 177.728 176.600 0.002 0.000 1.043 199 K CA 0.751 57.041 56.287 0.005 0.000 0.997 199 K CB 0.260 32.764 32.500 0.007 0.000 0.807 199 K HN 0.531 nan 8.250 nan 0.000 0.497 203 D N 0.277 120.677 120.400 -0.000 0.000 2.389 203 D HA 0.162 4.803 4.640 0.000 0.000 0.206 203 D C 1.434 177.733 176.300 -0.002 0.000 1.055 203 D CA 0.392 54.393 54.000 0.001 0.000 0.856 203 D CB 0.566 41.368 40.800 0.004 0.000 0.957 203 D HN 0.310 nan 8.370 nan 0.000 0.509 204 S N 0.541 116.239 115.700 -0.004 0.000 2.272 204 S HA 0.113 4.583 4.470 0.000 0.000 0.161 204 S C 0.502 175.100 174.600 -0.004 0.000 1.293 204 S CA 0.118 58.314 58.200 -0.006 0.000 2.027 204 S CB 0.336 63.530 63.200 -0.010 0.000 0.565 204 S HN 0.088 nan 8.310 nan 0.000 0.364 205 L N 2.479 123.705 121.223 0.005 0.000 2.529 205 L HA 0.390 4.730 4.340 0.000 0.000 0.258 205 L C -0.469 176.411 176.870 0.016 0.000 1.032 205 L CA -0.067 54.776 54.840 0.005 0.000 0.899 205 L CB 0.766 42.829 42.059 0.007 0.000 1.174 205 L HN 0.506 nan 8.230 nan 0.000 0.458 206 T N -0.707 113.851 114.554 0.006 0.000 2.927 206 T HA 0.268 4.618 4.350 0.000 0.000 0.281 206 T C 1.213 175.922 174.700 0.015 0.000 0.998 206 T CA 0.057 62.179 62.100 0.037 0.000 1.019 206 T CB 0.738 69.603 68.868 -0.005 0.000 1.061 206 T HN 0.472 nan 8.240 nan 0.000 0.518 207 Y N 0.981 121.272 120.300 -0.015 0.000 2.224 207 Y HA -0.093 4.457 4.550 0.000 0.000 0.289 207 Y C 1.826 177.726 175.900 0.001 0.000 1.146 207 Y CA 1.433 59.527 58.100 -0.012 0.000 1.182 207 Y CB -1.148 37.306 38.460 -0.010 0.000 0.983 207 Y HN 0.692 nan 8.280 nan 0.000 0.524 208 D N 0.920 120.688 120.400 -1.053 0.000 2.403 208 D HA -0.167 4.473 4.640 0.000 0.000 0.227 208 D C 0.875 177.003 176.300 -0.286 0.000 0.995 208 D CA 0.685 54.255 54.000 -0.717 0.000 0.928 208 D CB -0.344 40.023 40.800 -0.722 0.000 0.887 208 D HN 0.553 nan 8.370 nan 0.000 0.529 209 R N -0.439 119.949 120.500 -0.188 0.000 2.596 209 R HA 0.412 4.752 4.340 0.000 0.000 0.369 209 R C -0.216 176.062 176.300 -0.038 0.000 1.042 209 R CA -0.225 55.820 56.100 -0.092 0.000 1.120 209 R CB 0.988 31.243 30.300 -0.075 0.000 1.353 209 R HN 0.076 nan 8.270 nan 0.000 0.564 210 L N 0.280 121.493 121.223 -0.017 0.000 2.371 210 L HA 0.483 4.823 4.340 0.000 0.000 0.262 210 L C -0.607 176.304 176.870 0.067 0.000 1.006 210 L CA -0.776 54.087 54.840 0.039 0.000 0.818 210 L CB 2.719 44.814 42.059 0.060 0.000 1.354 210 L HN -0.021 nan 8.230 nan 0.000 0.415 211 E N 1.440 121.693 120.200 0.087 0.000 2.272 211 E HA 0.544 4.894 4.350 0.000 0.000 0.269 211 E C -1.803 174.880 176.600 0.138 0.000 0.877 211 E CA -0.555 55.891 56.400 0.076 0.000 0.755 211 E CB 3.028 32.724 29.700 -0.007 0.000 1.192 211 E HN 0.210 nan 8.360 nan 0.000 0.422 212 F N 1.320 121.176 119.950 -0.156 0.000 2.591 212 F HA 0.697 5.224 4.527 0.000 0.000 0.309 212 F C -1.135 174.379 175.800 -0.477 0.000 1.098 212 F CA -0.402 57.370 58.000 -0.379 0.000 0.937 212 F CB 2.009 40.662 39.000 -0.577 0.000 1.250 212 F HN 0.539 nan 8.300 nan 0.000 0.447 213 A N 1.727 124.101 122.820 -0.743 0.000 2.574 213 A HA 0.785 5.105 4.320 0.000 0.000 0.297 213 A C -1.200 176.120 177.584 -0.440 0.000 1.062 213 A CA -0.404 51.380 52.037 -0.421 0.000 0.686 213 A CB 1.621 20.487 19.000 -0.223 0.000 1.285 213 A HN 0.844 nan 8.150 nan 0.000 0.403 214 T N -0.936 113.545 114.554 -0.122 0.000 2.916 214 T HA 0.698 5.048 4.350 0.000 0.000 0.298 214 T C -0.821 173.886 174.700 0.012 0.000 1.031 214 T CA -0.325 61.756 62.100 -0.032 0.000 0.993 214 T CB 0.953 69.927 68.868 0.176 0.000 1.045 214 T HN 0.519 nan 8.240 nan 0.000 0.454 215 I N 3.164 123.744 120.570 0.016 0.000 2.503 215 I HA 0.390 4.560 4.170 0.000 0.000 0.277 215 I C 0.819 177.009 176.117 0.121 0.000 1.078 215 I CA -0.701 60.651 61.300 0.087 0.000 1.184 215 I CB 0.589 38.689 38.000 0.165 0.000 1.353 215 I HN 0.516 nan 8.210 nan 0.000 0.490 216 R N 2.495 123.072 120.500 0.128 0.000 2.884 216 R HA 0.749 5.089 4.340 0.000 0.000 0.199 216 R C 0.858 177.267 176.300 0.181 0.000 1.508 216 R CA -0.079 56.086 56.100 0.108 0.000 0.952 216 R CB 0.537 30.897 30.300 0.100 0.000 2.325 216 R HN 0.519 nan 8.270 nan 0.000 0.514 217 A N -0.173 122.656 122.820 0.014 0.000 1.917 217 A HA 0.072 4.392 4.320 0.000 0.000 0.200 217 A C 1.030 178.614 177.584 -0.000 0.000 1.671 217 A CA 0.056 52.100 52.037 0.011 0.000 1.034 217 A CB -0.280 18.728 19.000 0.013 0.000 1.057 217 A HN 0.694 nan 8.150 nan 0.000 0.507 218 N N 0.715 119.409 118.700 -0.011 0.000 2.482 218 N HA 0.048 4.788 4.740 0.000 0.000 0.220 218 N C 0.540 176.035 175.510 -0.025 0.000 1.255 218 N CA 0.690 53.729 53.050 -0.018 0.000 0.850 218 N CB -0.153 38.319 38.487 -0.027 0.000 1.127 218 N HN 0.566 nan 8.380 nan 0.000 0.475 219 E N -0.287 119.910 120.200 -0.004 0.000 3.303 219 E HA -0.361 3.989 4.350 0.000 0.000 0.309 219 E C -1.144 175.443 176.600 -0.022 0.000 1.470 219 E CA 1.660 58.056 56.400 -0.008 0.000 1.869 219 E CB -0.514 29.199 29.700 0.022 0.000 1.914 219 E HN 0.358 nan 8.360 nan 0.000 0.498 220 Y N 0.300 120.610 120.300 0.017 0.000 2.288 220 Y HA 0.237 4.787 4.550 0.000 0.000 0.319 220 Y C -1.439 174.504 175.900 0.073 0.000 1.349 220 Y CA -0.559 57.566 58.100 0.042 0.000 1.287 220 Y CB 0.577 39.058 38.460 0.035 0.000 1.296 220 Y HN 0.384 nan 8.280 nan 0.000 0.431 221 Q N 5.552 125.076 119.800 -0.460 0.000 2.230 221 Q HA 0.438 4.779 4.340 0.000 0.000 0.248 221 Q C -1.208 174.308 176.000 -0.807 0.000 0.915 221 Q CA -0.906 54.648 55.803 -0.416 0.000 0.900 221 Q CB 2.074 30.692 28.738 -0.200 0.000 1.229 221 Q HN 0.531 nan 8.270 nan 0.000 0.439 222 K N 3.107 123.284 120.400 -0.373 0.000 2.652 222 K HA 0.318 4.638 4.320 0.000 0.000 0.249 222 K C -1.453 175.233 176.600 0.143 0.000 0.986 222 K CA -0.301 55.880 56.287 -0.175 0.000 0.867 222 K CB 0.897 33.402 32.500 0.008 0.000 1.201 222 K HN 0.616 nan 8.250 nan 0.000 0.450 223 I N 6.131 126.769 120.570 0.113 0.000 2.281 223 I HA 0.194 4.364 4.170 0.000 0.000 0.293 223 I C 0.167 176.481 176.117 0.328 0.000 1.085 223 I CA -0.649 60.748 61.300 0.162 0.000 1.257 223 I CB 0.179 38.205 38.000 0.043 0.000 1.430 223 I HN 0.497 nan 8.210 nan 0.000 0.489 224 F N 5.738 125.741 119.950 0.088 0.000 2.642 224 F HA -0.041 4.486 4.527 0.000 0.000 0.371 224 F C 1.140 176.986 175.800 0.078 0.000 1.120 224 F CA -0.111 57.953 58.000 0.107 0.000 1.331 224 F CB 0.405 39.508 39.000 0.172 0.000 1.044 224 F HN 0.425 nan 8.300 nan 0.000 0.594 225 K N 4.098 124.625 120.400 0.211 0.000 2.090 225 K HA 0.202 4.522 4.320 0.000 0.000 0.249 225 K C -1.816 174.871 176.600 0.145 0.000 0.995 225 K CA -1.576 54.792 56.287 0.135 0.000 0.914 225 K CB 0.608 33.150 32.500 0.070 0.000 1.057 225 K HN 0.174 nan 8.250 nan 0.000 0.462 226 P HA -0.273 nan 4.420 nan 0.000 0.217 226 P C 1.239 178.588 177.300 0.081 0.000 1.158 226 P CA 1.516 64.742 63.100 0.210 0.000 0.887 226 P CB 0.255 32.093 31.700 0.230 0.000 0.792 227 Q N -0.129 119.661 119.800 -0.017 0.000 2.172 227 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 227 Q C 1.906 177.849 176.000 -0.095 0.000 0.964 227 Q CA 1.538 57.266 55.803 -0.125 0.000 0.855 227 Q CB -0.646 28.035 28.738 -0.095 0.000 0.918 227 Q HN 0.322 nan 8.270 nan 0.000 0.444 228 E N -0.345 119.834 120.200 -0.035 0.000 2.150 228 E HA -0.125 4.225 4.350 0.000 0.000 0.193 228 E C 1.833 178.452 176.600 0.032 0.000 0.985 228 E CA 1.097 57.459 56.400 -0.062 0.000 0.814 228 E CB -0.048 29.573 29.700 -0.131 0.000 0.752 228 E HN 0.447 nan 8.360 nan 0.000 0.466 229 I N 1.088 121.731 120.570 0.122 0.000 2.353 229 I HA -0.200 3.970 4.170 0.000 0.000 0.248 229 I C 2.554 178.680 176.117 0.014 0.000 1.119 229 I CA 0.819 62.189 61.300 0.116 0.000 1.417 229 I CB -0.094 38.009 38.000 0.172 0.000 1.078 229 I HN -0.002 nan 8.210 nan 0.000 0.421 230 K N 0.974 121.334 120.400 -0.066 0.000 2.097 230 K HA -0.199 4.121 4.320 0.000 0.000 0.206 230 K C 1.560 178.081 176.600 -0.131 0.000 1.049 230 K CA 1.685 57.849 56.287 -0.205 0.000 0.933 230 K CB 0.073 32.224 32.500 -0.583 0.000 0.717 230 K HN 0.212 nan 8.250 nan 0.000 0.442 231 D N 0.910 121.243 120.400 -0.111 0.000 2.075 231 D HA -0.181 4.459 4.640 0.000 0.000 0.196 231 D C 1.830 178.093 176.300 -0.062 0.000 0.985 231 D CA 0.999 54.948 54.000 -0.086 0.000 0.834 231 D CB -0.451 40.298 40.800 -0.086 0.000 0.987 231 D HN 0.185 nan 8.370 nan 0.000 0.452 232 I N 0.599 121.139 120.570 -0.050 0.000 2.300 232 I HA -0.247 3.923 4.170 0.000 0.000 0.252 232 I C 1.903 177.977 176.117 -0.071 0.000 1.119 232 I CA 0.949 62.223 61.300 -0.043 0.000 1.384 232 I CB -0.139 37.850 38.000 -0.018 0.000 1.062 232 I HN -0.068 nan 8.210 nan 0.000 0.426 233 L N -0.634 120.544 121.223 -0.075 0.000 2.109 233 L HA -0.090 4.250 4.340 0.000 0.000 0.207 233 L C 2.437 179.286 176.870 -0.035 0.000 1.086 233 L CA 1.483 56.288 54.840 -0.058 0.000 0.760 233 L CB -0.614 41.430 42.059 -0.025 0.000 0.910 233 L HN 0.137 nan 8.230 nan 0.000 0.437 234 V N -0.540 119.352 119.914 -0.037 0.000 2.323 234 V HA -0.220 3.900 4.120 0.000 0.000 0.244 234 V C 2.582 178.662 176.094 -0.023 0.000 1.041 234 V CA 1.305 63.588 62.300 -0.029 0.000 1.025 234 V CB -0.637 31.164 31.823 -0.037 0.000 0.656 234 V HN 0.364 nan 8.190 nan 0.000 0.451 235 K N 1.015 121.400 120.400 -0.026 0.000 2.009 235 K HA -0.153 4.167 4.320 0.000 0.000 0.210 235 K C 2.134 178.728 176.600 -0.010 0.000 1.049 235 K CA 2.032 58.308 56.287 -0.017 0.000 0.929 235 K CB -1.675 30.816 32.500 -0.015 0.000 0.714 235 K HN 0.683 nan 8.250 nan 0.000 0.440 236 T N -1.495 113.052 114.554 -0.013 0.000 3.155 236 T HA 0.105 4.456 4.350 0.000 0.000 0.264 236 T C 1.118 175.816 174.700 -0.004 0.000 1.160 236 T CA 0.723 62.820 62.100 -0.005 0.000 1.075 236 T CB -0.628 68.234 68.868 -0.009 0.000 0.921 236 T HN 0.430 nan 8.240 nan 0.000 0.533 237 G N 1.024 109.820 108.800 -0.007 0.000 2.248 237 G HA2 -0.187 3.773 3.960 0.000 0.000 0.263 237 G HA3 -0.187 3.773 3.960 0.000 0.000 0.263 237 G C 0.354 175.253 174.900 -0.003 0.000 1.082 237 G CA 0.191 45.289 45.100 -0.004 0.000 0.863 237 G HN 0.627 nan 8.290 nan 0.000 0.495 238 I N -0.167 120.400 120.570 -0.005 0.000 4.327 238 I HA 0.077 4.248 4.170 0.000 0.000 0.331 238 I C 1.409 177.528 176.117 0.003 0.000 1.348 238 I CA 0.330 61.629 61.300 -0.001 0.000 1.152 238 I CB 0.044 38.042 38.000 -0.003 0.000 1.151 238 I HN 0.310 nan 8.210 nan 0.000 0.410 239 T N 0.000 114.553 114.554 -0.002 0.000 3.816 239 T HA 0.000 4.350 4.350 0.000 0.000 0.228 239 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 239 T CB 0.000 68.868 68.868 0.001 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658