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 2qr0_1_M DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSVS SAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASSLYSGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ YSYYPFTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.291 176.300 -0.014 0.000 2.045 1 D CA 0.000 53.973 54.000 -0.045 0.000 0.868 1 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 2 I N 1.699 122.266 120.570 -0.005 0.000 2.352 2 I HA 0.241 4.411 4.170 0.000 0.000 0.290 2 I C 0.215 176.341 176.117 0.015 0.000 1.036 2 I CA -0.044 61.257 61.300 0.002 0.000 1.336 2 I CB 0.997 38.992 38.000 -0.008 0.000 1.407 2 I HN 0.181 nan 8.210 nan 0.000 0.497 3 Q N 6.033 125.847 119.800 0.022 0.000 2.331 3 Q HA 0.478 4.818 4.340 0.000 0.000 0.257 3 Q C -1.017 175.006 176.000 0.038 0.000 0.957 3 Q CA -0.366 55.457 55.803 0.033 0.000 0.923 3 Q CB 0.952 29.711 28.738 0.036 0.000 1.212 3 Q HN 0.387 nan 8.270 nan 0.000 0.443 4 M N 2.619 122.241 119.600 0.036 0.000 2.113 4 M HA 0.327 4.807 4.480 0.000 0.000 0.352 4 M C -0.698 175.643 176.300 0.069 0.000 1.170 4 M CA -0.150 55.174 55.300 0.040 0.000 1.053 4 M CB 1.066 33.666 32.600 -0.001 0.000 1.601 4 M HN 0.450 nan 8.290 nan 0.000 0.459 5 T N 3.572 118.177 114.554 0.085 0.000 2.842 5 T HA 0.415 4.765 4.350 0.000 0.000 0.308 5 T C 0.073 174.844 174.700 0.119 0.000 1.041 5 T CA -0.620 61.537 62.100 0.094 0.000 0.964 5 T CB 0.996 69.912 68.868 0.081 0.000 0.972 5 T HN 0.491 nan 8.240 nan 0.000 0.460 6 Q N 1.753 121.631 119.800 0.130 0.000 2.259 6 Q HA 0.592 4.932 4.340 0.000 0.000 0.249 6 Q C -0.232 175.850 176.000 0.137 0.000 0.914 6 Q CA -0.455 55.446 55.803 0.165 0.000 0.904 6 Q CB 1.346 30.194 28.738 0.185 0.000 1.213 6 Q HN 0.622 nan 8.270 nan 0.000 0.428 7 S N 2.636 118.422 115.700 0.143 0.000 2.547 7 S HA 0.634 5.104 4.470 0.000 0.000 0.281 7 S C -2.614 172.045 174.600 0.099 0.000 1.118 7 S CA -1.603 56.660 58.200 0.105 0.000 0.947 7 S CB 1.221 64.474 63.200 0.087 0.000 1.053 7 S HN 0.303 nan 8.310 nan 0.000 0.482 8 P HA 0.447 nan 4.420 nan 0.000 0.297 8 P C 0.259 177.604 177.300 0.075 0.000 1.303 8 P CA -0.472 62.668 63.100 0.068 0.000 0.753 8 P CB 0.482 32.214 31.700 0.054 0.000 1.281 9 S N -1.538 114.201 115.700 0.066 0.000 2.371 9 S HA 0.050 4.520 4.470 0.000 0.000 0.219 9 S C 1.046 175.684 174.600 0.064 0.000 1.040 9 S CA 0.807 59.045 58.200 0.065 0.000 0.958 9 S CB -0.457 62.778 63.200 0.058 0.000 0.860 9 S HN 0.709 nan 8.310 nan 0.000 0.487 10 S N 0.451 116.191 115.700 0.067 0.000 2.751 10 S HA 0.833 5.303 4.470 0.000 0.000 0.310 10 S C -1.227 173.420 174.600 0.078 0.000 1.128 10 S CA -0.737 57.510 58.200 0.079 0.000 0.931 10 S CB 1.857 65.106 63.200 0.081 0.000 1.177 10 S HN 0.344 nan 8.310 nan 0.000 0.530 11 L N 0.808 122.087 121.223 0.093 0.000 2.830 11 L HA 0.600 4.940 4.340 0.000 0.000 0.259 11 L C -1.268 175.666 176.870 0.106 0.000 0.926 11 L CA 0.123 55.012 54.840 0.082 0.000 0.993 11 L CB 1.374 43.470 42.059 0.061 0.000 1.589 11 L HN 1.134 nan 8.230 nan 0.000 0.460 12 S N 3.430 119.187 115.700 0.096 0.000 2.500 12 S HA 1.062 5.532 4.470 0.000 0.000 0.301 12 S C -0.531 174.114 174.600 0.075 0.000 1.092 12 S CA 0.065 58.332 58.200 0.111 0.000 1.030 12 S CB 1.921 65.206 63.200 0.141 0.000 1.031 12 S HN 1.749 nan 8.310 nan 0.000 0.483 13 A N 2.069 124.926 122.820 0.062 0.000 2.566 13 A HA 0.870 5.190 4.320 0.000 0.000 0.292 13 A C -0.108 177.485 177.584 0.015 0.000 1.112 13 A CA -0.861 51.192 52.037 0.028 0.000 0.707 13 A CB 1.275 20.277 19.000 0.002 0.000 1.302 13 A HN 0.844 nan 8.150 nan 0.000 0.409 14 S N -0.650 115.047 115.700 -0.005 0.000 2.655 14 S HA 0.445 4.915 4.470 0.000 0.000 0.265 14 S C 0.192 174.772 174.600 -0.034 0.000 1.240 14 S CA -0.519 57.666 58.200 -0.024 0.000 0.986 14 S CB 1.021 64.206 63.200 -0.025 0.000 0.985 14 S HN 0.708 nan 8.310 nan 0.000 0.562 15 V N 1.795 121.681 119.914 -0.047 0.000 2.485 15 V HA 0.446 4.566 4.120 0.000 0.000 0.287 15 V C 1.397 177.465 176.094 -0.044 0.000 1.022 15 V CA 1.121 63.394 62.300 -0.045 0.000 1.067 15 V CB -0.350 31.443 31.823 -0.051 0.000 0.967 15 V HN 1.255 nan 8.190 nan 0.000 0.479 16 G N 3.934 112.704 108.800 -0.049 0.000 2.213 16 G HA2 -0.193 3.767 3.960 0.000 0.000 0.236 16 G HA3 -0.193 3.767 3.960 0.000 0.000 0.236 16 G C -0.045 174.821 174.900 -0.057 0.000 0.991 16 G CA 0.037 45.105 45.100 -0.052 0.000 0.629 16 G HN 0.675 nan 8.290 nan 0.000 0.517 17 D N 0.018 120.386 120.400 -0.054 0.000 2.360 17 D HA 0.513 5.153 4.640 0.000 0.000 0.242 17 D C 0.857 177.112 176.300 -0.074 0.000 1.184 17 D CA -0.081 53.887 54.000 -0.053 0.000 0.930 17 D CB 0.418 41.195 40.800 -0.040 0.000 1.161 17 D HN 0.321 nan 8.370 nan 0.000 0.447 18 R N 0.468 120.925 120.500 -0.072 0.000 2.254 18 R HA 0.485 4.825 4.340 0.000 0.000 0.318 18 R C -1.288 174.956 176.300 -0.094 0.000 1.031 18 R CA -0.538 55.507 56.100 -0.091 0.000 0.905 18 R CB 0.657 30.911 30.300 -0.077 0.000 1.050 18 R HN 0.150 nan 8.270 nan 0.000 0.456 19 V N 3.341 123.178 119.914 -0.128 0.000 2.555 19 V HA 0.420 4.540 4.120 0.000 0.000 0.302 19 V C -0.561 175.440 176.094 -0.154 0.000 1.038 19 V CA -0.547 61.675 62.300 -0.131 0.000 0.887 19 V CB 2.296 34.024 31.823 -0.158 0.000 0.991 19 V HN 0.863 nan 8.190 nan 0.000 0.434 20 T N 5.323 119.804 114.554 -0.122 0.000 2.864 20 T HA 0.643 4.993 4.350 0.000 0.000 0.299 20 T C -0.560 174.079 174.700 -0.102 0.000 1.011 20 T CA -0.200 61.826 62.100 -0.122 0.000 0.975 20 T CB 0.993 69.814 68.868 -0.078 0.000 0.962 20 T HN 0.343 nan 8.240 nan 0.000 0.448 21 I N 3.688 124.166 120.570 -0.154 0.000 2.378 21 I HA 0.425 4.595 4.170 0.000 0.000 0.291 21 I C 0.709 176.832 176.117 0.010 0.000 0.992 21 I CA -0.674 60.583 61.300 -0.072 0.000 1.154 21 I CB 1.814 39.744 38.000 -0.117 0.000 1.315 21 I HN 0.700 nan 8.210 nan 0.000 0.448 22 T N 2.192 116.832 114.554 0.142 0.000 2.925 22 T HA 0.551 4.901 4.350 0.000 0.000 0.285 22 T C -0.674 174.244 174.700 0.363 0.000 1.021 22 T CA -0.762 61.478 62.100 0.233 0.000 1.042 22 T CB 1.788 70.739 68.868 0.138 0.000 1.037 22 T HN 0.684 nan 8.240 nan 0.000 0.481 23 c N 3.659 122.516 118.600 0.429 0.000 2.522 23 c HA 0.672 5.242 4.570 0.000 0.000 0.344 23 c C -0.321 173.953 174.090 0.307 0.000 1.104 23 c CA -0.700 55.834 56.329 0.341 0.000 1.317 23 c CB 0.166 42.837 42.510 0.268 0.000 1.896 23 c HN 1.156 nan 8.230 nan 0.000 0.443 24 R N 4.496 125.120 120.500 0.207 0.000 2.255 24 R HA 0.692 5.032 4.340 0.000 0.000 0.326 24 R C 0.004 176.399 176.300 0.159 0.000 0.986 24 R CA -0.030 56.174 56.100 0.174 0.000 0.847 24 R CB 1.279 31.646 30.300 0.112 0.000 1.111 24 R HN 0.917 nan 8.270 nan 0.000 0.452 25 A N 2.521 125.463 122.820 0.202 0.000 2.316 25 A HA 0.224 4.544 4.320 0.000 0.000 0.284 25 A C 1.137 178.779 177.584 0.098 0.000 1.115 25 A CA -0.200 51.931 52.037 0.156 0.000 0.812 25 A CB 1.112 20.259 19.000 0.246 0.000 1.064 25 A HN 0.983 nan 8.150 nan 0.000 0.489 26 S N 1.130 116.869 115.700 0.066 0.000 2.355 26 S HA -0.068 4.402 4.470 0.000 0.000 0.222 26 S C 0.750 175.375 174.600 0.041 0.000 1.031 26 S CA 1.247 59.474 58.200 0.046 0.000 0.993 26 S CB -0.395 62.824 63.200 0.032 0.000 0.859 26 S HN 0.958 nan 8.310 nan 0.000 0.453 27 Q N 1.032 120.857 119.800 0.043 0.000 2.456 27 Q HA 0.555 4.895 4.340 0.000 0.000 0.283 27 Q C -0.928 175.105 176.000 0.055 0.000 1.084 27 Q CA -0.829 54.997 55.803 0.039 0.000 0.801 27 Q CB 1.491 30.243 28.738 0.024 0.000 1.434 27 Q HN 0.294 nan 8.270 nan 0.000 0.419 28 S N 0.105 115.835 115.700 0.051 0.000 2.626 28 S HA 0.020 4.490 4.470 0.000 0.000 0.303 28 S C 0.571 175.214 174.600 0.072 0.000 1.256 28 S CA -0.208 58.032 58.200 0.068 0.000 1.069 28 S CB 0.376 63.604 63.200 0.047 0.000 0.807 28 S HN 0.504 nan 8.310 nan 0.000 0.500 29 V N 3.039 123.020 119.914 0.112 0.000 3.643 29 V HA 0.139 4.259 4.120 0.000 0.000 0.280 29 V C 1.123 177.242 176.094 0.040 0.000 1.351 29 V CA 0.753 63.081 62.300 0.046 0.000 1.073 29 V CB -1.679 30.131 31.823 -0.022 0.000 0.863 29 V HN 1.443 nan 8.190 nan 0.000 0.436 30 S N 1.154 116.914 115.700 0.100 0.000 3.514 30 S HA -0.234 4.236 4.470 0.000 0.000 0.634 30 S C 0.515 175.207 174.600 0.154 0.000 2.489 30 S CA 0.467 58.725 58.200 0.096 0.000 2.771 30 S CB -1.570 61.664 63.200 0.056 0.000 0.328 30 S HN 1.484 nan 8.310 nan 0.000 1.714 31 S N 0.624 116.392 115.700 0.114 0.000 3.149 31 S HA 0.650 5.120 4.470 0.000 0.000 0.228 31 S C 0.201 174.798 174.600 -0.005 0.000 1.393 31 S CA 0.059 58.342 58.200 0.139 0.000 1.224 31 S CB -0.037 63.239 63.200 0.127 0.000 1.112 31 S HN 1.925 nan 8.310 nan 0.000 0.502 32 A N 1.275 123.965 122.820 -0.218 0.000 3.215 32 A HA 0.676 4.996 4.320 0.000 0.000 0.320 32 A C -0.335 176.481 177.584 -1.280 0.000 1.084 32 A CA -0.522 51.145 52.037 -0.617 0.000 0.969 32 A CB 0.174 18.890 19.000 -0.473 0.000 1.064 32 A HN 0.478 nan 8.150 nan 0.000 0.513 33 V N 0.139 119.581 119.914 -0.787 0.000 2.876 33 V HA 0.861 4.981 4.120 0.000 0.000 0.312 33 V C 0.073 176.049 176.094 -0.196 0.000 1.085 33 V CA -0.299 61.582 62.300 -0.698 0.000 0.945 33 V CB 1.880 33.113 31.823 -0.984 0.000 1.017 33 V HN 0.885 nan 8.190 nan 0.000 0.428 34 A N 2.676 125.433 122.820 -0.104 0.000 2.454 34 A HA 0.916 5.236 4.320 0.000 0.000 0.302 34 A C -2.012 175.490 177.584 -0.136 0.000 1.079 34 A CA -0.557 51.504 52.037 0.039 0.000 0.731 34 A CB 1.340 20.446 19.000 0.177 0.000 1.299 34 A HN 0.781 nan 8.150 nan 0.000 0.413 35 W N 0.281 121.588 121.300 0.012 0.000 2.632 35 W HA 0.678 5.338 4.660 -0.000 0.000 0.328 35 W C -0.958 175.530 176.519 -0.052 0.000 1.044 35 W CA 0.064 57.485 57.345 0.127 0.000 1.225 35 W CB 1.487 31.026 29.460 0.132 0.000 1.396 35 W HN 0.643 nan 8.180 nan 0.000 0.499 36 Y N 0.856 121.393 120.300 0.397 0.000 2.598 36 Y HA 0.436 4.986 4.550 -0.000 0.000 0.340 36 Y C -0.132 175.857 175.900 0.149 0.000 1.038 36 Y CA -1.343 56.886 58.100 0.215 0.000 1.100 36 Y CB 2.272 40.838 38.460 0.176 0.000 1.281 36 Y HN 0.239 nan 8.280 nan 0.000 0.488 37 Q N 2.465 122.324 119.800 0.098 0.000 2.337 37 Q HA 0.241 4.581 4.340 0.000 0.000 0.264 37 Q C -1.712 174.180 176.000 -0.181 0.000 1.007 37 Q CA -0.648 55.002 55.803 -0.256 0.000 0.727 37 Q CB 1.716 30.251 28.738 -0.338 0.000 1.256 37 Q HN 0.785 nan 8.270 nan 0.000 0.467 38 Q N 3.627 123.315 119.800 -0.187 0.000 2.372 38 Q HA 0.292 4.632 4.340 0.000 0.000 0.259 38 Q C -1.040 174.831 176.000 -0.215 0.000 0.993 38 Q CA -0.508 55.228 55.803 -0.113 0.000 0.854 38 Q CB 1.077 29.839 28.738 0.040 0.000 1.231 38 Q HN 0.375 nan 8.270 nan 0.000 0.462 39 K N 3.403 123.691 120.400 -0.187 0.000 2.187 39 K HA 0.254 4.574 4.320 0.000 0.000 0.247 39 K C -2.445 174.079 176.600 -0.127 0.000 1.019 39 K CA -1.308 54.862 56.287 -0.195 0.000 0.893 39 K CB 0.254 32.692 32.500 -0.103 0.000 1.025 39 K HN 0.402 nan 8.250 nan 0.000 0.500 40 P HA 0.117 nan 4.420 nan 0.000 0.271 40 P C -0.046 177.257 177.300 0.005 0.000 1.220 40 P CA 0.248 63.342 63.100 -0.009 0.000 0.768 40 P CB 0.781 32.534 31.700 0.089 0.000 0.848 41 G N 1.634 110.433 108.800 -0.002 0.000 2.153 41 G HA2 -0.249 3.711 3.960 0.000 0.000 0.252 41 G HA3 -0.249 3.711 3.960 0.000 0.000 0.252 41 G C 0.037 174.928 174.900 -0.016 0.000 0.994 41 G CA 0.087 45.185 45.100 -0.004 0.000 0.698 41 G HN 0.566 nan 8.290 nan 0.000 0.521 42 K N -0.746 119.636 120.400 -0.030 0.000 2.433 42 K HA 0.788 5.108 4.320 0.000 0.000 0.252 42 K C 0.180 176.748 176.600 -0.053 0.000 1.015 42 K CA -0.383 55.883 56.287 -0.036 0.000 0.860 42 K CB 1.960 34.441 32.500 -0.032 0.000 1.359 42 K HN 0.510 nan 8.250 nan 0.000 0.452 43 A N 1.571 124.359 122.820 -0.054 0.000 2.304 43 A HA 0.499 4.819 4.320 0.000 0.000 0.271 43 A C -2.341 175.204 177.584 -0.065 0.000 1.091 43 A CA -1.231 50.764 52.037 -0.071 0.000 0.812 43 A CB -0.454 18.509 19.000 -0.062 0.000 1.056 43 A HN 0.339 nan 8.150 nan 0.000 0.489 44 P HA 0.167 nan 4.420 nan 0.000 0.267 44 P C -0.640 176.683 177.300 0.038 0.000 1.200 44 P CA 0.109 63.200 63.100 -0.016 0.000 0.772 44 P CB 0.397 32.053 31.700 -0.073 0.000 0.855 45 K N 2.587 123.013 120.400 0.043 0.000 2.270 45 K HA 0.407 4.727 4.320 0.000 0.000 0.255 45 K C -1.006 175.554 176.600 -0.066 0.000 0.936 45 K CA -0.975 55.300 56.287 -0.019 0.000 0.809 45 K CB 0.837 33.302 32.500 -0.057 0.000 1.131 45 K HN 0.225 nan 8.250 nan 0.000 0.427 46 L N 5.814 126.895 121.223 -0.237 0.000 2.367 46 L HA 0.190 4.530 4.340 0.000 0.000 0.275 46 L C 0.034 176.718 176.870 -0.310 0.000 1.129 46 L CA 0.419 54.950 54.840 -0.516 0.000 0.839 46 L CB 0.651 42.261 42.059 -0.748 0.000 1.133 46 L HN 0.876 nan 8.230 nan 0.000 0.453 47 L N 4.602 125.690 121.223 -0.226 0.000 2.435 47 L HA 0.335 4.675 4.340 0.000 0.000 0.195 47 L C -0.040 176.883 176.870 0.088 0.000 1.072 47 L CA 0.108 54.905 54.840 -0.072 0.000 0.833 47 L CB 0.182 42.174 42.059 -0.111 0.000 1.081 47 L HN 0.438 nan 8.230 nan 0.000 0.485 48 I N -1.035 119.609 120.570 0.124 0.000 2.689 48 I HA 0.318 4.488 4.170 0.000 0.000 0.299 48 I C -0.901 175.357 176.117 0.235 0.000 1.059 48 I CA -0.640 60.780 61.300 0.201 0.000 1.055 48 I CB 2.178 40.343 38.000 0.276 0.000 1.243 48 I HN -0.013 nan 8.210 nan 0.000 0.425 49 Y N 1.146 121.520 120.300 0.122 0.000 2.698 49 Y HA 0.616 5.166 4.550 -0.000 0.000 0.332 49 Y C 0.637 176.641 175.900 0.173 0.000 1.119 49 Y CA -1.990 56.190 58.100 0.134 0.000 1.109 49 Y CB 0.708 39.219 38.460 0.086 0.000 1.308 49 Y HN 0.429 nan 8.280 nan 0.000 0.499 50 S N 0.330 116.221 115.700 0.318 0.000 3.425 50 S HA -0.133 4.337 4.470 0.000 0.000 0.377 50 S C 1.064 175.709 174.600 0.076 0.000 0.989 50 S CA 1.871 60.171 58.200 0.168 0.000 1.183 50 S CB -1.727 61.553 63.200 0.134 0.000 0.908 50 S HN 2.141 nan 8.310 nan 0.000 0.472 51 A N -1.550 121.330 122.820 0.100 0.000 3.275 51 A HA -0.355 3.965 4.320 0.000 0.000 0.241 51 A C 1.772 179.488 177.584 0.219 0.000 0.607 51 A CA 2.544 54.702 52.037 0.202 0.000 1.181 51 A CB -2.394 16.783 19.000 0.296 0.000 1.304 51 A HN 1.958 nan 8.150 nan 0.000 0.682 52 S N -1.627 114.123 115.700 0.084 0.000 2.769 52 S HA 0.420 4.890 4.470 0.000 0.000 0.258 52 S C 0.693 175.263 174.600 -0.050 0.000 1.080 52 S CA 1.119 59.345 58.200 0.042 0.000 0.943 52 S CB -0.492 62.731 63.200 0.039 0.000 0.893 52 S HN 2.178 nan 8.310 nan 0.000 0.490 53 S N 2.583 118.166 115.700 -0.195 0.000 2.565 53 S HA 0.623 5.093 4.470 0.000 0.000 0.276 53 S C -0.488 173.936 174.600 -0.293 0.000 1.326 53 S CA -0.666 57.347 58.200 -0.311 0.000 1.045 53 S CB 0.814 63.693 63.200 -0.536 0.000 0.918 53 S HN 0.396 nan 8.310 nan 0.000 0.505 54 L N 3.489 124.656 121.223 -0.093 0.000 2.292 54 L HA 0.435 4.775 4.340 0.000 0.000 0.284 54 L C -0.470 176.521 176.870 0.203 0.000 1.065 54 L CA -0.713 54.164 54.840 0.063 0.000 0.806 54 L CB 0.496 42.597 42.059 0.070 0.000 1.175 54 L HN 0.809 nan 8.230 nan 0.000 0.431 55 Y N 3.318 123.728 120.300 0.185 0.000 2.480 55 Y HA 0.140 4.690 4.550 -0.000 0.000 0.338 55 Y C 0.807 176.776 175.900 0.116 0.000 1.220 55 Y CA 0.294 58.533 58.100 0.232 0.000 1.430 55 Y CB 0.880 39.421 38.460 0.135 0.000 1.311 55 Y HN 0.729 nan 8.280 nan 0.000 0.575 56 S N 3.448 118.759 115.700 -0.648 0.000 2.515 56 S HA 0.337 4.807 4.470 0.000 0.000 0.285 56 S C 0.911 175.355 174.600 -0.260 0.000 1.265 56 S CA 0.856 58.799 58.200 -0.428 0.000 1.079 56 S CB -0.897 62.002 63.200 -0.502 0.000 0.877 56 S HN 1.477 nan 8.310 nan 0.000 0.493 57 G N 3.069 111.823 108.800 -0.078 0.000 2.176 57 G HA2 -0.213 3.747 3.960 0.000 0.000 0.232 57 G HA3 -0.213 3.747 3.960 0.000 0.000 0.232 57 G C 0.014 174.948 174.900 0.057 0.000 0.986 57 G CA -0.027 45.071 45.100 -0.003 0.000 0.643 57 G HN 0.961 nan 8.290 nan 0.000 0.522 58 V N 3.244 123.208 119.914 0.084 0.000 2.498 58 V HA 0.473 4.593 4.120 0.000 0.000 0.279 58 V C -0.938 175.244 176.094 0.146 0.000 1.048 58 V CA -1.299 61.066 62.300 0.107 0.000 0.967 58 V CB 1.228 33.114 31.823 0.105 0.000 0.988 58 V HN 0.258 nan 8.190 nan 0.000 0.473 59 P HA 0.089 nan 4.420 nan 0.000 0.269 59 P C 0.839 178.269 177.300 0.217 0.000 1.215 59 P CA -0.103 63.118 63.100 0.202 0.000 0.780 59 P CB 0.666 32.501 31.700 0.225 0.000 0.898 60 S N 2.268 118.034 115.700 0.110 0.000 2.447 60 S HA -0.177 4.293 4.470 0.000 0.000 0.233 60 S C 1.677 176.296 174.600 0.033 0.000 1.006 60 S CA 0.485 58.727 58.200 0.070 0.000 0.957 60 S CB -0.727 62.492 63.200 0.030 0.000 0.773 60 S HN 0.587 nan 8.310 nan 0.000 0.507 61 R N 0.356 120.840 120.500 -0.027 0.000 2.127 61 R HA 0.007 4.347 4.340 0.000 0.000 0.238 61 R C -0.140 176.010 176.300 -0.251 0.000 1.134 61 R CA 0.629 56.623 56.100 -0.176 0.000 0.975 61 R CB -0.979 29.149 30.300 -0.286 0.000 0.865 61 R HN 0.413 nan 8.270 nan 0.000 0.447 62 F N 2.688 122.619 119.950 -0.030 0.000 2.543 62 F HA 0.114 4.641 4.527 0.000 0.000 0.375 62 F C 0.400 176.165 175.800 -0.058 0.000 1.075 62 F CA 0.240 58.209 58.000 -0.051 0.000 1.225 62 F CB 1.032 40.033 39.000 0.002 0.000 1.099 62 F HN 0.127 nan 8.300 nan 0.000 0.561 63 S N 1.583 117.310 115.700 0.044 0.000 2.649 63 S HA 0.699 5.169 4.470 0.000 0.000 0.274 63 S C -0.546 174.014 174.600 -0.066 0.000 1.176 63 S CA -0.937 57.260 58.200 -0.005 0.000 0.988 63 S CB 1.046 64.227 63.200 -0.032 0.000 1.071 63 S HN 0.900 nan 8.310 nan 0.000 0.478 64 G N 1.496 110.284 108.800 -0.021 0.000 2.425 64 G HA2 0.701 4.661 3.960 0.000 0.000 0.302 64 G HA3 0.701 4.661 3.960 0.000 0.000 0.302 64 G C -0.323 174.613 174.900 0.059 0.000 1.159 64 G CA -0.438 44.666 45.100 0.007 0.000 0.865 64 G HN 1.553 nan 8.290 nan 0.000 0.515 65 S N 0.186 115.953 115.700 0.113 0.000 2.625 65 S HA 0.782 5.253 4.470 0.000 0.000 0.271 65 S C -0.850 173.835 174.600 0.142 0.000 1.161 65 S CA -1.078 57.178 58.200 0.094 0.000 0.820 65 S CB 2.435 65.649 63.200 0.024 0.000 1.137 65 S HN 0.861 nan 8.310 nan 0.000 0.470 66 R N -0.442 120.087 120.500 0.048 0.000 2.771 66 R HA 0.707 5.047 4.340 0.000 0.000 0.274 66 R C -1.403 174.814 176.300 -0.137 0.000 0.987 66 R CA -0.446 55.607 56.100 -0.078 0.000 0.908 66 R CB 2.164 32.444 30.300 -0.034 0.000 1.213 66 R HN 0.759 nan 8.270 nan 0.000 0.468 67 S N 1.614 117.161 115.700 -0.255 0.000 2.472 67 S HA 0.270 4.740 4.470 0.000 0.000 0.191 67 S C 0.205 174.674 174.600 -0.218 0.000 1.244 67 S CA 0.336 58.429 58.200 -0.178 0.000 1.227 67 S CB 0.320 63.449 63.200 -0.119 0.000 1.381 67 S HN 1.027 nan 8.310 nan 0.000 0.394 68 G N 1.850 110.510 108.800 -0.233 0.000 2.258 68 G HA2 -0.324 3.636 3.960 0.000 0.000 0.274 68 G HA3 -0.324 3.636 3.960 0.000 0.000 0.274 68 G C 0.660 175.442 174.900 -0.196 0.000 1.021 68 G CA 1.322 46.317 45.100 -0.176 0.000 0.798 68 G HN 1.672 nan 8.290 nan 0.000 0.507 69 T N -5.797 108.517 114.554 -0.399 0.000 5.075 69 T HA -0.082 4.268 4.350 0.000 0.000 0.268 69 T C -0.203 174.293 174.700 -0.341 0.000 2.128 69 T CA 0.393 62.342 62.100 -0.250 0.000 3.428 69 T CB -0.314 68.519 68.868 -0.058 0.000 0.464 69 T HN 0.299 nan 8.240 nan 0.000 0.786 70 D N 2.242 122.422 120.400 -0.367 0.000 2.347 70 D HA 0.641 5.281 4.640 0.000 0.000 0.235 70 D C -0.811 175.296 176.300 -0.322 0.000 1.149 70 D CA -0.123 53.762 54.000 -0.193 0.000 0.850 70 D CB 0.250 41.002 40.800 -0.080 0.000 1.061 70 D HN 0.334 nan 8.370 nan 0.000 0.487 71 F N 0.703 120.743 119.950 0.149 0.000 2.425 71 F HA 0.493 5.020 4.527 -0.000 0.000 0.331 71 F C 0.925 176.942 175.800 0.362 0.000 1.085 71 F CA -0.544 57.605 58.000 0.249 0.000 1.028 71 F CB 1.647 40.806 39.000 0.265 0.000 1.177 71 F HN -0.076 nan 8.300 nan 0.000 0.487 72 T N 3.709 118.540 114.554 0.461 0.000 3.050 72 T HA 0.279 4.629 4.350 0.000 0.000 0.310 72 T C -0.853 173.726 174.700 -0.202 0.000 0.978 72 T CA -0.501 61.685 62.100 0.142 0.000 1.013 72 T CB 0.881 69.775 68.868 0.044 0.000 1.000 72 T HN 0.464 nan 8.240 nan 0.000 0.447 73 L N 3.606 124.341 121.223 -0.813 0.000 2.331 73 L HA 0.542 4.882 4.340 0.000 0.000 0.278 73 L C -0.452 176.105 176.870 -0.521 0.000 1.106 73 L CA 0.052 54.257 54.840 -1.059 0.000 0.824 73 L CB 0.821 41.796 42.059 -1.807 0.000 1.142 73 L HN 0.662 nan 8.230 nan 0.000 0.443 74 T N 5.868 120.215 114.554 -0.345 0.000 2.840 74 T HA 0.458 4.808 4.350 0.000 0.000 0.287 74 T C -0.136 174.409 174.700 -0.259 0.000 0.991 74 T CA -0.301 61.649 62.100 -0.251 0.000 0.964 74 T CB 1.253 70.018 68.868 -0.171 0.000 0.954 74 T HN 0.358 nan 8.240 nan 0.000 0.438 75 I N 3.363 123.748 120.570 -0.309 0.000 2.291 75 I HA 0.146 4.316 4.170 0.000 0.000 0.290 75 I C 1.666 177.606 176.117 -0.296 0.000 1.050 75 I CA -0.366 60.685 61.300 -0.415 0.000 1.245 75 I CB 1.293 39.000 38.000 -0.489 0.000 1.405 75 I HN 0.785 nan 8.210 nan 0.000 0.478 76 S N 2.758 118.299 115.700 -0.265 0.000 2.428 76 S HA -0.060 4.410 4.470 0.000 0.000 0.230 76 S C 1.062 175.570 174.600 -0.153 0.000 1.014 76 S CA 0.433 58.529 58.200 -0.174 0.000 0.957 76 S CB 0.121 63.239 63.200 -0.137 0.000 0.784 76 S HN 0.558 nan 8.310 nan 0.000 0.499 77 S N 0.731 116.321 115.700 -0.183 0.000 2.317 77 S HA 0.435 4.905 4.470 0.000 0.000 0.144 77 S C -0.554 173.958 174.600 -0.148 0.000 1.660 77 S CA -0.818 57.300 58.200 -0.136 0.000 1.273 77 S CB -0.324 62.814 63.200 -0.104 0.000 1.330 77 S HN 0.471 nan 8.310 nan 0.000 0.395 78 L N 3.418 124.553 121.223 -0.146 0.000 2.628 78 L HA 0.185 4.525 4.340 0.000 0.000 0.292 78 L C -0.011 176.819 176.870 -0.067 0.000 1.250 78 L CA 1.589 56.357 54.840 -0.120 0.000 0.892 78 L CB 0.363 42.373 42.059 -0.083 0.000 1.138 78 L HN 0.601 nan 8.230 nan 0.000 0.502 79 Q N 5.764 125.546 119.800 -0.031 0.000 2.416 79 Q HA 0.325 4.665 4.340 0.000 0.000 0.281 79 Q C -1.964 174.063 176.000 0.045 0.000 1.067 79 Q CA -1.611 54.192 55.803 0.000 0.000 0.809 79 Q CB 2.105 30.844 28.738 0.001 0.000 1.418 79 Q HN 0.409 nan 8.270 nan 0.000 0.411 80 P HA -0.228 nan 4.420 nan 0.000 0.218 80 P C 0.664 178.024 177.300 0.099 0.000 1.146 80 P CA 1.516 64.637 63.100 0.036 0.000 0.813 80 P CB 0.270 31.963 31.700 -0.012 0.000 0.778 81 E N -0.504 119.759 120.200 0.105 0.000 2.476 81 E HA -0.050 4.300 4.350 0.000 0.000 0.191 81 E C 0.304 177.021 176.600 0.195 0.000 1.064 81 E CA 0.330 56.815 56.400 0.142 0.000 0.866 81 E CB -0.566 29.197 29.700 0.105 0.000 0.952 81 E HN 0.218 nan 8.360 nan 0.000 0.492 82 D N 0.862 121.398 120.400 0.227 0.000 2.339 82 D HA -0.004 4.636 4.640 0.000 0.000 0.217 82 D C 0.151 176.655 176.300 0.340 0.000 1.050 82 D CA -0.153 54.043 54.000 0.327 0.000 0.856 82 D CB -0.323 40.648 40.800 0.285 0.000 0.922 82 D HN 0.181 nan 8.370 nan 0.000 0.518 83 F N 2.453 122.493 119.950 0.150 0.000 2.539 83 F HA 0.244 4.771 4.527 0.000 0.000 0.393 83 F C 0.066 175.926 175.800 0.100 0.000 1.032 83 F CA -0.522 57.553 58.000 0.124 0.000 1.120 83 F CB -0.051 38.981 39.000 0.053 0.000 1.014 83 F HN -0.036 nan 8.300 nan 0.000 0.546 84 A N 3.863 126.347 122.820 -0.559 0.000 2.483 84 A HA 0.615 4.935 4.320 0.000 0.000 0.294 84 A C -0.856 176.456 177.584 -0.454 0.000 1.077 84 A CA -0.749 50.870 52.037 -0.697 0.000 0.633 84 A CB 0.678 19.303 19.000 -0.625 0.000 1.318 84 A HN 0.539 nan 8.150 nan 0.000 0.455 85 T N 1.083 115.354 114.554 -0.471 0.000 2.795 85 T HA 0.608 4.958 4.350 0.000 0.000 0.282 85 T C -1.393 173.000 174.700 -0.512 0.000 0.980 85 T CA 0.336 62.222 62.100 -0.356 0.000 1.012 85 T CB 0.247 68.920 68.868 -0.324 0.000 0.936 85 T HN 0.342 nan 8.240 nan 0.000 0.457 86 Y N 1.911 122.072 120.300 -0.230 0.000 2.335 86 Y HA 0.485 5.035 4.550 -0.000 0.000 0.338 86 Y C -0.543 175.320 175.900 -0.062 0.000 0.977 86 Y CA -1.044 57.046 58.100 -0.017 0.000 1.114 86 Y CB 1.002 39.544 38.460 0.138 0.000 1.182 86 Y HN 0.584 nan 8.280 nan 0.000 0.463 87 Y N 2.203 122.732 120.300 0.383 0.000 2.352 87 Y HA 0.468 5.018 4.550 0.000 0.000 0.339 87 Y C 0.418 176.491 175.900 0.289 0.000 0.992 87 Y CA -1.422 56.854 58.100 0.293 0.000 1.100 87 Y CB 1.018 39.548 38.460 0.116 0.000 1.192 87 Y HN 0.737 nan 8.280 nan 0.000 0.458 88 c N 2.085 120.715 118.600 0.050 0.000 2.422 88 c HA 0.733 5.303 4.570 0.000 0.000 0.364 88 c C -0.346 173.649 174.090 -0.159 0.000 1.251 88 c CA -0.578 55.378 56.329 -0.622 0.000 2.441 88 c CB 1.090 42.869 42.510 -1.218 0.000 2.393 88 c HN 0.888 nan 8.230 nan 0.000 0.606 89 Q N 1.330 120.935 119.800 -0.325 0.000 2.313 89 Q HA 0.265 4.605 4.340 0.000 0.000 0.255 89 Q C -1.607 174.187 176.000 -0.343 0.000 0.944 89 Q CA -0.070 55.534 55.803 -0.332 0.000 0.881 89 Q CB 1.863 30.358 28.738 -0.404 0.000 1.375 89 Q HN 0.971 nan 8.270 nan 0.000 0.422 90 Q N 4.495 124.100 119.800 -0.325 0.000 2.245 90 Q HA 0.274 4.614 4.340 0.000 0.000 0.256 90 Q C -1.136 174.773 176.000 -0.151 0.000 0.942 90 Q CA -0.087 55.486 55.803 -0.384 0.000 0.896 90 Q CB 0.942 29.489 28.738 -0.318 0.000 1.272 90 Q HN 0.743 nan 8.270 nan 0.000 0.442 91 Y N 1.072 121.308 120.300 -0.106 0.000 2.744 91 Y HA 0.351 4.901 4.550 -0.000 0.000 0.150 91 Y C 0.629 176.545 175.900 0.026 0.000 0.892 91 Y CA -0.253 57.846 58.100 -0.002 0.000 1.598 91 Y CB -0.763 37.699 38.460 0.004 0.000 1.096 91 Y HN 0.707 nan 8.280 nan 0.000 0.405 92 S N -0.120 115.694 115.700 0.190 0.000 3.349 92 S HA -0.327 4.143 4.470 0.000 0.000 0.437 92 S C -0.624 174.077 174.600 0.169 0.000 0.771 92 S CA -0.093 58.190 58.200 0.138 0.000 1.354 92 S CB -2.591 60.625 63.200 0.026 0.000 1.126 92 S HN 0.580 nan 8.310 nan 0.000 0.687 93 Y N 4.118 124.477 120.300 0.097 0.000 2.895 93 Y HA 0.162 4.712 4.550 0.000 0.000 0.334 93 Y C 1.145 177.073 175.900 0.047 0.000 1.261 93 Y CA 0.825 58.971 58.100 0.077 0.000 1.560 93 Y CB 0.050 38.549 38.460 0.065 0.000 1.253 93 Y HN 0.676 nan 8.280 nan 0.000 0.582 94 Y N 5.625 125.687 120.300 -0.397 0.000 3.397 94 Y HA -0.305 4.245 4.550 -0.000 0.000 0.365 94 Y C -0.689 174.864 175.900 -0.580 0.000 1.194 94 Y CA 0.008 57.840 58.100 -0.448 0.000 1.476 94 Y CB 0.081 38.341 38.460 -0.334 0.000 1.110 94 Y HN 0.594 nan 8.280 nan 0.000 0.630 95 P HA -0.048 nan 4.420 nan 0.000 0.225 95 P C -0.694 176.687 177.300 0.135 0.000 1.156 95 P CA 1.400 64.467 63.100 -0.054 0.000 0.787 95 P CB 0.038 31.845 31.700 0.177 0.000 0.802 96 F N -3.160 116.735 119.950 -0.092 0.000 2.793 96 F HA 0.567 5.094 4.527 -0.000 0.000 0.316 96 F C -1.530 174.135 175.800 -0.226 0.000 1.147 96 F CA -1.140 56.770 58.000 -0.151 0.000 0.930 96 F CB 0.161 39.040 39.000 -0.202 0.000 1.277 96 F HN -0.321 nan 8.300 nan 0.000 0.443 97 T N 0.028 114.590 114.554 0.014 0.000 2.916 97 T HA 0.756 5.106 4.350 0.000 0.000 0.292 97 T C -1.023 173.615 174.700 -0.104 0.000 1.055 97 T CA -0.640 61.436 62.100 -0.039 0.000 1.009 97 T CB 2.278 71.136 68.868 -0.015 0.000 1.118 97 T HN 0.579 nan 8.240 nan 0.000 0.497 98 F N -0.427 119.555 119.950 0.053 0.000 2.535 98 F HA 0.737 5.264 4.527 0.000 0.000 0.367 98 F C 1.268 177.086 175.800 0.029 0.000 1.096 98 F CA -0.528 57.474 58.000 0.003 0.000 1.088 98 F CB 1.255 40.203 39.000 -0.086 0.000 1.387 98 F HN 0.882 nan 8.300 nan 0.000 0.494 99 G N -0.542 108.471 108.800 0.355 0.000 2.705 99 G HA2 0.389 4.349 3.960 0.000 0.000 0.299 99 G HA3 0.389 4.349 3.960 0.000 0.000 0.299 99 G C -0.387 174.696 174.900 0.306 0.000 1.315 99 G CA -0.429 44.824 45.100 0.255 0.000 1.045 99 G HN 0.570 nan 8.290 nan 0.000 0.517 100 Q N -0.864 119.068 119.800 0.220 0.000 2.389 100 Q HA 0.357 4.697 4.340 0.000 0.000 0.204 100 Q C 1.089 177.205 176.000 0.193 0.000 0.944 100 Q CA 0.890 56.812 55.803 0.199 0.000 0.908 100 Q CB 0.388 29.201 28.738 0.124 0.000 1.002 100 Q HN 1.159 nan 8.270 nan 0.000 0.493 101 G N -0.034 108.819 108.800 0.089 0.000 2.719 101 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 101 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 101 G C -0.654 174.161 174.900 -0.142 0.000 1.201 101 G CA -0.603 44.297 45.100 -0.333 0.000 0.768 101 G HN 0.004 nan 8.290 nan 0.000 0.629 102 T N 2.110 116.604 114.554 -0.100 0.000 2.772 102 T HA 0.525 4.875 4.350 0.000 0.000 0.288 102 T C 0.291 175.029 174.700 0.063 0.000 0.994 102 T CA -0.644 61.482 62.100 0.044 0.000 0.951 102 T CB 1.436 70.382 68.868 0.131 0.000 0.933 102 T HN 0.599 nan 8.240 nan 0.000 0.447 103 K N 2.721 123.156 120.400 0.059 0.000 2.220 103 K HA 0.370 4.690 4.320 0.000 0.000 0.283 103 K C -0.306 176.391 176.600 0.163 0.000 1.098 103 K CA -0.399 55.939 56.287 0.085 0.000 0.928 103 K CB 0.355 32.911 32.500 0.094 0.000 1.214 103 K HN 0.363 nan 8.250 nan 0.000 0.442 104 V N 3.638 123.684 119.914 0.219 0.000 2.508 104 V HA 0.067 4.187 4.120 0.000 0.000 0.281 104 V C 0.610 176.926 176.094 0.371 0.000 1.041 104 V CA -0.048 62.405 62.300 0.255 0.000 1.016 104 V CB 0.754 32.759 31.823 0.304 0.000 0.984 104 V HN 0.666 nan 8.190 nan 0.000 0.478 105 E N 3.551 123.943 120.200 0.320 0.000 2.281 105 E HA 0.578 4.928 4.350 0.000 0.000 0.257 105 E C -1.122 175.613 176.600 0.226 0.000 0.971 105 E CA -0.815 55.791 56.400 0.344 0.000 0.839 105 E CB 2.495 32.356 29.700 0.269 0.000 1.238 105 E HN 0.321 nan 8.360 nan 0.000 0.412 106 I N 1.291 121.947 120.570 0.143 0.000 2.474 106 I HA 0.310 4.480 4.170 0.000 0.000 0.294 106 I C 0.095 176.228 176.117 0.025 0.000 1.005 106 I CA -0.617 60.712 61.300 0.050 0.000 1.113 106 I CB 1.451 39.431 38.000 -0.033 0.000 1.289 106 I HN 0.179 nan 8.210 nan 0.000 0.436 107 K N 5.624 126.013 120.400 -0.018 0.000 2.213 107 K HA 0.590 4.910 4.320 0.000 0.000 0.270 107 K C -0.308 176.136 176.600 -0.260 0.000 1.002 107 K CA -0.582 55.665 56.287 -0.067 0.000 0.868 107 K CB 2.162 34.685 32.500 0.039 0.000 1.093 107 K HN 0.644 nan 8.250 nan 0.000 0.454 108 R N -0.474 119.677 120.500 -0.582 0.000 2.906 108 R HA 0.347 4.687 4.340 0.000 0.000 0.258 108 R C -0.621 175.475 176.300 -0.340 0.000 1.156 108 R CA -0.849 54.977 56.100 -0.458 0.000 0.996 108 R CB -0.143 29.854 30.300 -0.505 0.000 1.259 108 R HN 0.489 nan 8.270 nan 0.000 0.462 109 T N -1.015 113.434 114.554 -0.174 0.000 2.900 109 T HA 0.284 4.634 4.350 0.000 0.000 0.307 109 T C 0.459 175.194 174.700 0.058 0.000 1.065 109 T CA -0.770 61.308 62.100 -0.037 0.000 1.105 109 T CB 0.696 69.553 68.868 -0.017 0.000 0.979 109 T HN 0.345 nan 8.240 nan 0.000 0.544 110 V N 2.108 122.102 119.914 0.133 0.000 2.599 110 V HA 0.459 4.579 4.120 0.000 0.000 0.300 110 V C 0.764 176.974 176.094 0.193 0.000 1.034 110 V CA 0.116 62.544 62.300 0.214 0.000 1.115 110 V CB -0.288 31.607 31.823 0.121 0.000 0.934 110 V HN 1.245 nan 8.190 nan 0.000 0.485 111 A N 4.667 127.663 122.820 0.293 0.000 2.374 111 A HA 0.874 5.194 4.320 0.000 0.000 0.305 111 A C -0.134 177.659 177.584 0.348 0.000 1.053 111 A CA -0.282 51.908 52.037 0.255 0.000 0.726 111 A CB 1.536 20.666 19.000 0.217 0.000 1.229 111 A HN 1.245 nan 8.150 nan 0.000 0.431 112 A N 3.560 126.532 122.820 0.254 0.000 2.310 112 A HA 0.815 5.135 4.320 0.000 0.000 0.299 112 A C -2.447 175.249 177.584 0.186 0.000 1.147 112 A CA -1.632 50.560 52.037 0.259 0.000 0.818 112 A CB 0.000 19.093 19.000 0.154 0.000 1.096 112 A HN 0.605 nan 8.150 nan 0.000 0.495 113 P HA 0.187 nan 4.420 nan 0.000 0.275 113 P C -0.479 176.834 177.300 0.021 0.000 1.227 113 P CA -0.072 63.067 63.100 0.066 0.000 0.781 113 P CB 0.940 32.520 31.700 -0.200 0.000 0.906 114 S N 1.377 117.120 115.700 0.071 0.000 2.499 114 S HA 0.265 4.735 4.470 0.000 0.000 0.275 114 S C 0.294 174.830 174.600 -0.107 0.000 1.257 114 S CA -0.512 57.669 58.200 -0.031 0.000 1.050 114 S CB 0.264 63.538 63.200 0.124 0.000 0.937 114 S HN 0.206 nan 8.310 nan 0.000 0.490 115 V N 4.898 124.594 119.914 -0.363 0.000 2.483 115 V HA 0.595 4.715 4.120 0.000 0.000 0.295 115 V C -0.671 175.053 176.094 -0.617 0.000 1.035 115 V CA -0.486 61.632 62.300 -0.303 0.000 0.896 115 V CB 0.742 32.427 31.823 -0.230 0.000 0.986 115 V HN 0.759 nan 8.190 nan 0.000 0.447 116 F N 4.026 123.936 119.950 -0.065 0.000 2.603 116 F HA 0.713 5.240 4.527 0.000 0.000 0.317 116 F C -0.259 175.422 175.800 -0.198 0.000 1.066 116 F CA -0.718 57.180 58.000 -0.170 0.000 0.941 116 F CB 2.102 40.988 39.000 -0.190 0.000 1.291 116 F HN 0.307 nan 8.300 nan 0.000 0.472 117 I N 1.596 122.065 120.570 -0.169 0.000 2.619 117 I HA 0.552 4.722 4.170 0.000 0.000 0.292 117 I C -1.870 174.021 176.117 -0.376 0.000 1.100 117 I CA -0.600 60.650 61.300 -0.082 0.000 1.043 117 I CB 1.598 39.667 38.000 0.114 0.000 1.239 117 I HN 0.443 nan 8.210 nan 0.000 0.420 118 F N 7.977 127.966 119.950 0.065 0.000 2.493 118 F HA 0.575 5.102 4.527 0.000 0.000 0.329 118 F C -2.180 173.482 175.800 -0.230 0.000 1.126 118 F CA -1.993 55.956 58.000 -0.086 0.000 0.937 118 F CB 1.532 40.514 39.000 -0.030 0.000 1.146 118 F HN 0.229 nan 8.300 nan 0.000 0.442 119 P HA 0.286 nan 4.420 nan 0.000 0.276 119 P C -2.736 174.456 177.300 -0.181 0.000 1.252 119 P CA -1.768 61.036 63.100 -0.494 0.000 0.802 119 P CB 0.325 31.580 31.700 -0.741 0.000 1.035 120 P HA 0.076 nan 4.420 nan 0.000 0.269 120 P C 0.205 177.423 177.300 -0.138 0.000 1.209 120 P CA 0.082 63.047 63.100 -0.225 0.000 0.776 120 P CB 0.200 31.630 31.700 -0.452 0.000 0.876 121 S N 0.952 116.587 115.700 -0.107 0.000 2.564 121 S HA 0.025 4.495 4.470 0.000 0.000 0.278 121 S C 0.882 175.451 174.600 -0.052 0.000 1.333 121 S CA -0.199 57.962 58.200 -0.065 0.000 1.048 121 S CB -0.061 63.103 63.200 -0.061 0.000 0.900 121 S HN 0.288 nan 8.310 nan 0.000 0.505 122 D N 2.277 122.665 120.400 -0.020 0.000 2.178 122 D HA -0.080 4.560 4.640 0.000 0.000 0.201 122 D C 1.748 178.041 176.300 -0.011 0.000 0.980 122 D CA 1.256 55.255 54.000 -0.002 0.000 0.842 122 D CB 0.006 40.814 40.800 0.014 0.000 0.948 122 D HN 0.803 nan 8.370 nan 0.000 0.472 123 E N 0.089 120.276 120.200 -0.020 0.000 2.150 123 E HA -0.210 4.140 4.350 0.000 0.000 0.193 123 E C 1.902 178.483 176.600 -0.032 0.000 0.985 123 E CA 0.631 57.018 56.400 -0.022 0.000 0.814 123 E CB 0.101 29.786 29.700 -0.025 0.000 0.752 123 E HN 0.301 nan 8.360 nan 0.000 0.466 124 Q N -0.062 119.709 119.800 -0.048 0.000 2.123 124 Q HA -0.145 4.195 4.340 0.000 0.000 0.199 124 Q C 2.080 178.045 176.000 -0.059 0.000 0.966 124 Q CA 0.675 56.440 55.803 -0.063 0.000 0.845 124 Q CB 0.121 28.804 28.738 -0.092 0.000 0.907 124 Q HN 0.236 nan 8.270 nan 0.000 0.439 125 L N 1.289 122.479 121.223 -0.055 0.000 2.187 125 L HA -0.200 4.140 4.340 0.000 0.000 0.213 125 L C 2.196 179.063 176.870 -0.005 0.000 1.100 125 L CA 1.586 56.409 54.840 -0.029 0.000 0.765 125 L CB -0.530 41.532 42.059 0.005 0.000 0.904 125 L HN 0.108 nan 8.230 nan 0.000 0.437 126 K N -0.493 119.903 120.400 -0.007 0.000 2.063 126 K HA -0.120 4.200 4.320 0.000 0.000 0.208 126 K C 2.165 178.762 176.600 -0.005 0.000 1.048 126 K CA 1.666 57.952 56.287 -0.002 0.000 0.928 126 K CB -0.555 31.942 32.500 -0.004 0.000 0.713 126 K HN 0.527 nan 8.250 nan 0.000 0.442 127 S N -0.830 114.861 115.700 -0.015 0.000 2.481 127 S HA 0.027 4.497 4.470 0.000 0.000 0.231 127 S C 1.460 176.053 174.600 -0.013 0.000 0.996 127 S CA 1.045 59.235 58.200 -0.015 0.000 0.942 127 S CB 0.135 63.321 63.200 -0.023 0.000 0.768 127 S HN 0.458 nan 8.310 nan 0.000 0.520 128 G N 0.492 109.285 108.800 -0.012 0.000 2.184 128 G HA2 -0.158 3.802 3.960 0.000 0.000 0.206 128 G HA3 -0.158 3.802 3.960 0.000 0.000 0.206 128 G C 0.178 175.071 174.900 -0.012 0.000 0.995 128 G CA 0.094 45.191 45.100 -0.004 0.000 0.651 128 G HN 1.153 nan 8.290 nan 0.000 0.511 129 T N -1.877 112.655 114.554 -0.035 0.000 2.949 129 T HA 0.915 5.265 4.350 0.000 0.000 0.287 129 T C -0.235 174.398 174.700 -0.113 0.000 1.034 129 T CA 0.076 62.142 62.100 -0.058 0.000 1.018 129 T CB 2.516 71.348 68.868 -0.060 0.000 1.135 129 T HN 1.839 nan 8.240 nan 0.000 0.532 130 A N 0.948 123.671 122.820 -0.161 0.000 2.442 130 A HA 0.667 4.987 4.320 0.000 0.000 0.284 130 A C -0.470 176.944 177.584 -0.283 0.000 1.058 130 A CA -0.770 51.076 52.037 -0.319 0.000 0.738 130 A CB 1.348 20.027 19.000 -0.535 0.000 1.242 130 A HN 0.713 nan 8.150 nan 0.000 0.421 131 S N 1.229 116.773 115.700 -0.261 0.000 2.530 131 S HA 0.564 5.034 4.470 0.000 0.000 0.322 131 S C -0.194 174.290 174.600 -0.193 0.000 1.085 131 S CA -0.448 57.631 58.200 -0.201 0.000 1.096 131 S CB 1.288 64.411 63.200 -0.129 0.000 0.988 131 S HN 0.655 nan 8.310 nan 0.000 0.466 132 V N 3.856 123.643 119.914 -0.211 0.000 2.481 132 V HA 0.538 4.658 4.120 0.000 0.000 0.286 132 V C -0.259 175.889 176.094 0.091 0.000 1.042 132 V CA -0.661 61.591 62.300 -0.079 0.000 0.928 132 V CB 1.587 33.319 31.823 -0.152 0.000 0.986 132 V HN 0.636 nan 8.190 nan 0.000 0.462 133 V N 3.385 123.499 119.914 0.334 0.000 2.407 133 V HA 0.334 4.454 4.120 0.000 0.000 0.291 133 V C -0.208 176.245 176.094 0.598 0.000 1.018 133 V CA -0.493 62.068 62.300 0.435 0.000 0.842 133 V CB 1.573 33.556 31.823 0.266 0.000 0.996 133 V HN 1.016 nan 8.190 nan 0.000 0.426 134 c N 7.392 126.334 118.600 0.570 0.000 2.273 134 c HA 0.647 5.217 4.570 0.000 0.000 0.328 134 c C -0.282 173.946 174.090 0.230 0.000 1.275 134 c CA -0.522 55.952 56.329 0.242 0.000 1.704 134 c CB 0.052 42.420 42.510 -0.235 0.000 2.326 134 c HN 0.886 nan 8.230 nan 0.000 0.517 135 L N 7.420 128.804 121.223 0.268 0.000 2.305 135 L HA 0.626 4.966 4.340 0.000 0.000 0.284 135 L C -1.363 175.652 176.870 0.241 0.000 1.013 135 L CA -0.321 54.697 54.840 0.297 0.000 0.819 135 L CB 1.290 43.620 42.059 0.452 0.000 1.227 135 L HN 0.636 nan 8.230 nan 0.000 0.417 136 L N 5.514 126.843 121.223 0.177 0.000 2.296 136 L HA 0.477 4.817 4.340 0.000 0.000 0.286 136 L C -0.163 176.907 176.870 0.334 0.000 1.023 136 L CA -0.025 54.896 54.840 0.136 0.000 0.812 136 L CB 1.349 43.335 42.059 -0.122 0.000 1.223 136 L HN 0.558 nan 8.230 nan 0.000 0.421 137 N N 2.199 121.109 118.700 0.350 0.000 2.314 137 N HA 0.358 5.098 4.740 0.000 0.000 0.294 137 N C -0.936 174.765 175.510 0.318 0.000 1.029 137 N CA -0.668 52.580 53.050 0.330 0.000 0.845 137 N CB 1.000 39.679 38.487 0.320 0.000 1.321 137 N HN 0.514 nan 8.380 nan 0.000 0.481 138 N N 1.204 120.022 118.700 0.197 0.000 2.608 138 N HA -0.224 4.516 4.740 0.000 0.000 0.273 138 N C -1.531 174.091 175.510 0.186 0.000 1.133 138 N CA 0.880 53.990 53.050 0.100 0.000 0.726 138 N CB -1.317 37.225 38.487 0.092 0.000 0.890 138 N HN 0.446 nan 8.380 nan 0.000 0.548 139 F N -1.220 118.788 119.950 0.097 0.000 2.588 139 F HA 0.803 5.330 4.527 0.000 0.000 0.314 139 F C -0.830 175.138 175.800 0.281 0.000 1.069 139 F CA -1.404 56.666 58.000 0.116 0.000 0.931 139 F CB 1.348 40.283 39.000 -0.109 0.000 1.260 139 F HN 0.025 nan 8.300 nan 0.000 0.465 140 Y N 2.687 123.222 120.300 0.391 0.000 2.504 140 Y HA 0.695 5.245 4.550 0.000 0.000 0.344 140 Y C -2.965 173.218 175.900 0.472 0.000 1.023 140 Y CA -2.465 55.852 58.100 0.362 0.000 1.020 140 Y CB 2.768 41.328 38.460 0.165 0.000 1.282 140 Y HN 0.474 nan 8.280 nan 0.000 0.454 141 P HA 0.295 nan 4.420 nan 0.000 0.289 141 P C 0.048 177.296 177.300 -0.087 0.000 1.299 141 P CA -0.252 62.365 63.100 -0.806 0.000 0.766 141 P CB 0.877 32.168 31.700 -0.681 0.000 1.226 142 R N -0.098 120.167 120.500 -0.392 0.000 2.092 142 R HA -0.107 4.233 4.340 0.000 0.000 0.231 142 R C 0.118 176.413 176.300 -0.009 0.000 1.119 142 R CA 1.202 57.028 56.100 -0.457 0.000 0.970 142 R CB -0.598 29.117 30.300 -0.975 0.000 0.864 142 R HN 0.378 nan 8.270 nan 0.000 0.440 143 E N 0.877 121.056 120.200 -0.035 0.000 2.175 143 E HA 0.078 4.428 4.350 0.000 0.000 0.247 143 E C -1.144 175.521 176.600 0.108 0.000 1.259 143 E CA 0.581 56.989 56.400 0.013 0.000 0.969 143 E CB 0.791 30.477 29.700 -0.022 0.000 1.051 143 E HN 0.397 nan 8.360 nan 0.000 0.448 144 A N 3.769 126.616 122.820 0.046 0.000 2.449 144 A HA 0.595 4.915 4.320 0.000 0.000 0.302 144 A C -0.806 176.737 177.584 -0.068 0.000 1.048 144 A CA -0.897 51.121 52.037 -0.031 0.000 0.708 144 A CB 1.371 20.142 19.000 -0.382 0.000 1.274 144 A HN 0.352 nan 8.150 nan 0.000 0.410 145 K N 2.096 122.454 120.400 -0.071 0.000 2.339 145 K HA 0.614 4.934 4.320 0.000 0.000 0.264 145 K C -1.471 175.066 176.600 -0.106 0.000 0.986 145 K CA -0.352 55.896 56.287 -0.065 0.000 0.866 145 K CB 1.281 33.757 32.500 -0.041 0.000 1.103 145 K HN 0.467 nan 8.250 nan 0.000 0.441 146 V N 4.037 123.885 119.914 -0.110 0.000 2.483 146 V HA 0.370 4.490 4.120 0.000 0.000 0.295 146 V C -0.546 175.464 176.094 -0.139 0.000 1.035 146 V CA -0.757 61.440 62.300 -0.172 0.000 0.896 146 V CB 1.418 33.119 31.823 -0.205 0.000 0.986 146 V HN 0.808 nan 8.190 nan 0.000 0.447 147 Q N 2.501 122.187 119.800 -0.190 0.000 2.305 147 Q HA 0.448 4.788 4.340 0.000 0.000 0.271 147 Q C -1.865 174.057 176.000 -0.131 0.000 1.046 147 Q CA -0.512 55.238 55.803 -0.087 0.000 0.798 147 Q CB 2.031 30.748 28.738 -0.034 0.000 1.286 147 Q HN 0.729 nan 8.270 nan 0.000 0.435 148 W N 2.493 123.805 121.300 0.020 0.000 2.381 148 W HA 0.503 5.163 4.660 -0.000 0.000 0.329 148 W C -0.289 176.233 176.519 0.006 0.000 1.157 148 W CA -0.352 57.014 57.345 0.035 0.000 1.240 148 W CB 1.237 30.734 29.460 0.062 0.000 1.199 148 W HN 0.341 nan 8.180 nan 0.000 0.579 149 K N 1.806 122.376 120.400 0.282 0.000 2.579 149 K HA 0.422 4.742 4.320 0.000 0.000 0.250 149 K C -1.424 175.198 176.600 0.037 0.000 0.952 149 K CA -0.522 55.828 56.287 0.106 0.000 0.857 149 K CB 1.570 34.087 32.500 0.029 0.000 1.123 149 K HN 0.192 nan 8.250 nan 0.000 0.433 150 V N 4.011 123.873 119.914 -0.088 0.000 2.318 150 V HA 0.182 4.302 4.120 0.000 0.000 0.271 150 V C -0.263 175.620 176.094 -0.351 0.000 1.030 150 V CA -0.692 61.395 62.300 -0.355 0.000 0.844 150 V CB 0.926 32.478 31.823 -0.451 0.000 1.015 150 V HN 0.862 nan 8.190 nan 0.000 0.460 151 D N 4.445 124.657 120.400 -0.312 0.000 2.697 151 D HA -0.201 4.439 4.640 0.000 0.000 0.238 151 D C 0.680 176.909 176.300 -0.119 0.000 1.152 151 D CA 0.998 54.886 54.000 -0.185 0.000 0.666 151 D CB -0.857 39.866 40.800 -0.128 0.000 1.037 151 D HN 0.971 nan 8.370 nan 0.000 0.423 152 N N -2.285 116.356 118.700 -0.099 0.000 2.708 152 N HA -0.228 4.512 4.740 0.000 0.000 0.249 152 N C -0.298 175.180 175.510 -0.053 0.000 1.097 152 N CA 1.308 54.321 53.050 -0.061 0.000 0.710 152 N CB -0.773 37.685 38.487 -0.048 0.000 1.032 152 N HN 0.587 nan 8.380 nan 0.000 0.551 153 A N 0.138 122.916 122.820 -0.070 0.000 2.318 153 A HA 0.683 5.003 4.320 0.000 0.000 0.317 153 A C 0.673 178.243 177.584 -0.024 0.000 1.159 153 A CA -0.972 51.032 52.037 -0.055 0.000 0.799 153 A CB 0.685 19.632 19.000 -0.089 0.000 1.194 153 A HN 0.417 nan 8.150 nan 0.000 0.479 154 L N 0.333 121.555 121.223 -0.001 0.000 2.461 154 L HA 0.428 4.768 4.340 0.000 0.000 0.259 154 L C -0.217 176.676 176.870 0.040 0.000 1.248 154 L CA -0.300 54.559 54.840 0.030 0.000 0.823 154 L CB 0.241 42.315 42.059 0.024 0.000 1.111 154 L HN 0.585 nan 8.230 nan 0.000 0.516 155 Q N 0.397 120.243 119.800 0.076 0.000 2.451 155 Q HA 0.564 4.904 4.340 0.000 0.000 0.281 155 Q C -1.436 174.604 176.000 0.067 0.000 1.099 155 Q CA -0.675 55.171 55.803 0.072 0.000 0.806 155 Q CB 2.316 31.125 28.738 0.118 0.000 1.419 155 Q HN 0.866 nan 8.270 nan 0.000 0.427 156 S N -0.815 114.912 115.700 0.045 0.000 2.557 156 S HA 0.526 4.996 4.470 0.000 0.000 0.291 156 S C 0.498 175.118 174.600 0.033 0.000 1.116 156 S CA -0.398 57.825 58.200 0.038 0.000 0.992 156 S CB 1.615 64.830 63.200 0.026 0.000 1.028 156 S HN 0.888 nan 8.310 nan 0.000 0.484 157 G N 2.664 111.487 108.800 0.039 0.000 2.483 157 G HA2 -0.325 3.635 3.960 0.000 0.000 0.309 157 G HA3 -0.325 3.635 3.960 0.000 0.000 0.309 157 G C 0.282 175.193 174.900 0.019 0.000 0.908 157 G CA 1.120 46.239 45.100 0.032 0.000 0.943 157 G HN 1.000 nan 8.290 nan 0.000 0.511 158 N N -1.745 116.961 118.700 0.011 0.000 2.238 158 N HA 0.332 5.072 4.740 0.000 0.000 0.235 158 N C 0.175 175.656 175.510 -0.049 0.000 1.209 158 N CA 0.045 53.083 53.050 -0.020 0.000 0.879 158 N CB 0.845 39.314 38.487 -0.030 0.000 1.136 158 N HN 0.411 nan 8.380 nan 0.000 0.517 159 S N -0.461 115.238 115.700 -0.003 0.000 2.536 159 S HA 0.381 4.851 4.470 0.000 0.000 0.271 159 S C -1.307 173.342 174.600 0.082 0.000 1.134 159 S CA -0.807 57.405 58.200 0.020 0.000 0.897 159 S CB 2.284 65.535 63.200 0.086 0.000 1.094 159 S HN 0.186 nan 8.310 nan 0.000 0.473 160 Q N 0.873 120.727 119.800 0.090 0.000 2.375 160 Q HA 0.480 4.820 4.340 0.000 0.000 0.271 160 Q C -1.161 174.907 176.000 0.114 0.000 1.074 160 Q CA -0.659 55.196 55.803 0.086 0.000 0.808 160 Q CB 2.664 31.434 28.738 0.053 0.000 1.327 160 Q HN 0.739 nan 8.270 nan 0.000 0.441 161 E N 0.754 121.013 120.200 0.099 0.000 2.191 161 E HA 0.458 4.808 4.350 0.000 0.000 0.274 161 E C -1.176 175.472 176.600 0.080 0.000 0.948 161 E CA -0.401 56.059 56.400 0.100 0.000 0.802 161 E CB 2.099 31.851 29.700 0.086 0.000 1.137 161 E HN 0.247 nan 8.360 nan 0.000 0.397 162 S N 1.820 117.572 115.700 0.086 0.000 2.532 162 S HA 0.476 4.946 4.470 0.000 0.000 0.299 162 S C -1.141 173.512 174.600 0.089 0.000 1.105 162 S CA -0.662 57.583 58.200 0.075 0.000 1.018 162 S CB 1.057 64.296 63.200 0.065 0.000 1.021 162 S HN 0.244 nan 8.310 nan 0.000 0.483 163 V N 4.134 124.096 119.914 0.081 0.000 2.448 163 V HA 0.438 4.558 4.120 0.000 0.000 0.295 163 V C 0.610 176.761 176.094 0.096 0.000 1.025 163 V CA -0.821 61.535 62.300 0.093 0.000 0.859 163 V CB 1.519 33.376 31.823 0.056 0.000 0.988 163 V HN 0.912 nan 8.190 nan 0.000 0.431 164 T N 3.580 118.196 114.554 0.103 0.000 2.908 164 T HA 0.070 4.420 4.350 0.000 0.000 0.325 164 T C 0.178 174.960 174.700 0.137 0.000 1.092 164 T CA 0.450 62.605 62.100 0.092 0.000 1.125 164 T CB 0.466 69.367 68.868 0.053 0.000 1.016 164 T HN 0.809 nan 8.240 nan 0.000 0.550 165 E N 1.319 121.585 120.200 0.109 0.000 2.313 165 E HA 0.159 4.509 4.350 0.000 0.000 0.272 165 E C -0.015 176.519 176.600 -0.112 0.000 1.038 165 E CA -0.377 56.102 56.400 0.131 0.000 0.863 165 E CB 0.693 30.533 29.700 0.234 0.000 1.060 165 E HN 0.504 nan 8.360 nan 0.000 0.402 166 Q N 2.288 121.796 119.800 -0.487 0.000 2.304 166 Q HA -0.116 4.224 4.340 0.000 0.000 0.315 166 Q C -0.670 174.916 176.000 -0.691 0.000 1.075 166 Q CA 0.317 55.506 55.803 -1.024 0.000 0.988 166 Q CB 0.406 28.273 28.738 -1.452 0.000 1.146 166 Q HN 0.526 nan 8.270 nan 0.000 0.383 167 D N 0.952 121.060 120.400 -0.486 0.000 2.399 167 D HA -0.020 4.620 4.640 0.000 0.000 0.241 167 D C 0.731 176.939 176.300 -0.155 0.000 1.133 167 D CA 0.582 54.441 54.000 -0.235 0.000 0.890 167 D CB 0.932 41.617 40.800 -0.192 0.000 1.201 167 D HN 0.562 nan 8.370 nan 0.000 0.432 168 S N 2.562 118.246 115.700 -0.027 0.000 2.436 168 S HA -0.037 4.433 4.470 0.000 0.000 0.228 168 S C 1.440 176.044 174.600 0.008 0.000 1.014 168 S CA 0.429 58.654 58.200 0.043 0.000 0.950 168 S CB 0.065 63.315 63.200 0.083 0.000 0.784 168 S HN 0.422 nan 8.310 nan 0.000 0.504 169 K N 1.440 121.827 120.400 -0.022 0.000 2.054 169 K HA 0.012 4.332 4.320 0.000 0.000 0.207 169 K C 1.567 178.137 176.600 -0.050 0.000 1.031 169 K CA 1.431 57.704 56.287 -0.024 0.000 0.952 169 K CB -0.221 32.268 32.500 -0.019 0.000 0.775 169 K HN 0.510 nan 8.250 nan 0.000 0.447 170 D N -0.901 119.455 120.400 -0.073 0.000 2.367 170 D HA 0.033 4.673 4.640 0.000 0.000 0.207 170 D C 0.010 176.221 176.300 -0.149 0.000 1.034 170 D CA 0.154 54.100 54.000 -0.091 0.000 0.861 170 D CB 0.480 41.239 40.800 -0.068 0.000 0.943 170 D HN -0.023 nan 8.370 nan 0.000 0.515 171 S N -1.043 114.540 115.700 -0.195 0.000 3.482 171 S HA -0.177 4.293 4.470 0.000 0.000 0.294 171 S C 0.524 174.899 174.600 -0.375 0.000 1.244 171 S CA 0.892 58.911 58.200 -0.302 0.000 0.911 171 S CB -2.724 60.318 63.200 -0.263 0.000 1.070 171 S HN 0.843 nan 8.310 nan 0.000 0.614 172 T N -1.046 113.321 114.554 -0.312 0.000 2.847 172 T HA 0.717 5.067 4.350 0.000 0.000 0.279 172 T C -0.111 174.261 174.700 -0.547 0.000 0.984 172 T CA -0.496 61.434 62.100 -0.285 0.000 0.988 172 T CB 0.865 69.656 68.868 -0.129 0.000 1.040 172 T HN 0.212 nan 8.240 nan 0.000 0.528 173 Y N -0.680 119.351 120.300 -0.448 0.000 2.567 173 Y HA 0.646 5.196 4.550 0.000 0.000 0.333 173 Y C 0.620 176.089 175.900 -0.720 0.000 1.106 173 Y CA -0.850 56.876 58.100 -0.623 0.000 1.157 173 Y CB 2.435 40.387 38.460 -0.847 0.000 1.277 173 Y HN 0.778 nan 8.280 nan 0.000 0.490 174 S N 1.366 116.962 115.700 -0.174 0.000 2.595 174 S HA 0.756 5.226 4.470 0.000 0.000 0.281 174 S C -1.808 172.935 174.600 0.238 0.000 1.117 174 S CA -0.824 57.431 58.200 0.092 0.000 0.873 174 S CB 2.175 65.431 63.200 0.094 0.000 1.108 174 S HN 0.569 nan 8.310 nan 0.000 0.477 175 L N 1.942 123.381 121.223 0.359 0.000 2.513 175 L HA 0.711 5.051 4.340 0.000 0.000 0.261 175 L C -1.144 175.841 176.870 0.192 0.000 0.945 175 L CA -0.200 54.805 54.840 0.274 0.000 0.848 175 L CB 1.991 44.256 42.059 0.344 0.000 1.334 175 L HN 0.800 nan 8.230 nan 0.000 0.407 176 S N 2.390 118.181 115.700 0.152 0.000 2.473 176 S HA 0.676 5.146 4.470 0.000 0.000 0.307 176 S C -0.793 173.904 174.600 0.163 0.000 1.094 176 S CA -0.517 57.776 58.200 0.154 0.000 1.070 176 S CB 1.854 65.129 63.200 0.126 0.000 1.019 176 S HN 0.613 nan 8.310 nan 0.000 0.480 177 S N 2.263 118.092 115.700 0.216 0.000 2.449 177 S HA 0.659 5.129 4.470 0.000 0.000 0.310 177 S C -0.775 174.095 174.600 0.449 0.000 1.096 177 S CA -0.477 57.910 58.200 0.312 0.000 1.095 177 S CB 0.820 64.204 63.200 0.307 0.000 1.007 177 S HN 0.823 nan 8.310 nan 0.000 0.474 178 T N 5.373 120.110 114.554 0.305 0.000 2.893 178 T HA 0.322 4.672 4.350 0.000 0.000 0.324 178 T C -0.616 174.063 174.700 -0.035 0.000 1.082 178 T CA -0.406 61.785 62.100 0.152 0.000 0.983 178 T CB 0.590 69.500 68.868 0.070 0.000 1.005 178 T HN 0.478 nan 8.240 nan 0.000 0.475 179 L N 4.691 125.710 121.223 -0.340 0.000 2.283 179 L HA 0.425 4.765 4.340 0.000 0.000 0.287 179 L C -0.028 176.621 176.870 -0.368 0.000 1.073 179 L CA 0.326 54.776 54.840 -0.651 0.000 0.822 179 L CB 0.204 41.325 42.059 -1.562 0.000 1.186 179 L HN 0.546 nan 8.230 nan 0.000 0.436 180 T N 6.339 120.759 114.554 -0.223 0.000 2.795 180 T HA 0.688 5.038 4.350 0.000 0.000 0.282 180 T C -0.139 174.497 174.700 -0.108 0.000 0.980 180 T CA -0.455 61.557 62.100 -0.146 0.000 1.012 180 T CB 1.015 69.829 68.868 -0.091 0.000 0.936 180 T HN 0.453 nan 8.240 nan 0.000 0.457 181 L N 1.371 122.541 121.223 -0.088 0.000 2.397 181 L HA 0.638 4.978 4.340 0.000 0.000 0.251 181 L C 0.369 177.235 176.870 -0.007 0.000 1.064 181 L CA -1.321 53.508 54.840 -0.017 0.000 0.859 181 L CB 2.159 44.251 42.059 0.056 0.000 1.468 181 L HN 0.719 nan 8.230 nan 0.000 0.411 182 S N -0.937 114.786 115.700 0.039 0.000 2.632 182 S HA 0.224 4.694 4.470 0.000 0.000 0.267 182 S C 0.671 175.322 174.600 0.085 0.000 1.276 182 S CA -0.585 57.640 58.200 0.041 0.000 0.998 182 S CB 1.632 64.859 63.200 0.045 0.000 0.953 182 S HN 0.707 nan 8.310 nan 0.000 0.547 183 K N 0.729 121.170 120.400 0.068 0.000 2.057 183 K HA -0.138 4.182 4.320 0.000 0.000 0.207 183 K C 2.154 178.850 176.600 0.159 0.000 1.049 183 K CA 1.438 57.795 56.287 0.116 0.000 0.931 183 K CB -0.896 31.647 32.500 0.072 0.000 0.714 183 K HN 0.792 nan 8.250 nan 0.000 0.440 184 A N 1.063 123.944 122.820 0.102 0.000 1.873 184 A HA -0.201 4.119 4.320 0.000 0.000 0.215 184 A C 1.832 179.472 177.584 0.095 0.000 1.186 184 A CA 2.075 54.160 52.037 0.080 0.000 0.616 184 A CB -0.685 18.345 19.000 0.050 0.000 0.823 184 A HN 0.495 nan 8.150 nan 0.000 0.442 185 D N -2.339 118.137 120.400 0.126 0.000 2.144 185 D HA -0.169 4.471 4.640 0.000 0.000 0.200 185 D C 1.703 178.169 176.300 0.275 0.000 0.978 185 D CA 1.301 55.401 54.000 0.167 0.000 0.833 185 D CB -0.187 40.709 40.800 0.159 0.000 0.961 185 D HN 0.571 nan 8.370 nan 0.000 0.470 186 Y N 0.987 121.381 120.300 0.157 0.000 2.242 186 Y HA -0.080 4.470 4.550 0.000 0.000 0.291 186 Y C 1.723 177.759 175.900 0.226 0.000 1.137 186 Y CA 1.114 59.347 58.100 0.221 0.000 1.181 186 Y CB 0.208 38.709 38.460 0.069 0.000 0.989 186 Y HN -0.091 nan 8.280 nan 0.000 0.527 187 E N 0.290 120.538 120.200 0.080 0.000 2.511 187 E HA -0.107 4.243 4.350 0.000 0.000 0.196 187 E C 0.966 177.513 176.600 -0.088 0.000 1.066 187 E CA 0.459 56.837 56.400 -0.037 0.000 0.871 187 E CB 0.218 29.945 29.700 0.046 0.000 0.863 187 E HN 0.212 nan 8.360 nan 0.000 0.520 188 K N 0.074 120.401 120.400 -0.122 0.000 2.399 188 K HA 0.122 4.442 4.320 0.000 0.000 0.204 188 K C -0.914 175.322 176.600 -0.605 0.000 1.023 188 K CA 0.089 56.191 56.287 -0.308 0.000 1.127 188 K CB 0.117 32.424 32.500 -0.322 0.000 0.856 188 K HN 0.034 nan 8.250 nan 0.000 0.514 189 H N -1.524 117.474 119.070 -0.119 0.000 2.961 189 H HA 0.264 4.820 4.556 0.000 0.000 0.371 189 H C 0.298 175.474 175.328 -0.254 0.000 1.190 189 H CA -0.818 55.101 56.048 -0.214 0.000 1.138 189 H CB 1.920 31.488 29.762 -0.324 0.000 1.816 189 H HN -0.076 nan 8.280 nan 0.000 0.551 190 K N 0.495 120.807 120.400 -0.148 0.000 2.286 190 K HA 0.230 4.550 4.320 0.000 0.000 0.203 190 K C -0.311 176.157 176.600 -0.219 0.000 1.078 190 K CA 0.407 56.612 56.287 -0.137 0.000 0.957 190 K CB 0.616 33.063 32.500 -0.087 0.000 1.018 190 K HN 0.177 nan 8.250 nan 0.000 0.484 191 V N 2.908 122.629 119.914 -0.321 0.000 2.383 191 V HA 0.268 4.388 4.120 0.000 0.000 0.275 191 V C -1.277 174.484 176.094 -0.555 0.000 1.036 191 V CA -0.569 61.534 62.300 -0.328 0.000 0.889 191 V CB 0.284 31.987 31.823 -0.200 0.000 0.985 191 V HN 0.141 nan 8.190 nan 0.000 0.459 192 Y N 2.953 122.998 120.300 -0.426 0.000 2.393 192 Y HA 0.779 5.329 4.550 0.000 0.000 0.341 192 Y C 0.287 176.133 175.900 -0.091 0.000 0.988 192 Y CA -0.516 57.413 58.100 -0.285 0.000 1.078 192 Y CB 2.198 40.373 38.460 -0.476 0.000 1.203 192 Y HN 0.702 nan 8.280 nan 0.000 0.453 193 A N 1.683 124.668 122.820 0.275 0.000 2.517 193 A HA 0.687 5.007 4.320 0.000 0.000 0.297 193 A C -1.226 176.435 177.584 0.128 0.000 1.050 193 A CA -0.821 51.323 52.037 0.178 0.000 0.694 193 A CB 0.298 19.326 19.000 0.046 0.000 1.277 193 A HN 0.958 nan 8.150 nan 0.000 0.400 194 c N 0.626 119.133 118.600 -0.155 0.000 2.382 194 c HA 0.857 5.427 4.570 0.000 0.000 0.327 194 c C -0.211 173.694 174.090 -0.309 0.000 1.250 194 c CA -0.624 55.387 56.329 -0.531 0.000 1.707 194 c CB 0.668 42.486 42.510 -1.153 0.000 2.272 194 c HN 0.952 nan 8.230 nan 0.000 0.506 195 E N 2.392 122.429 120.200 -0.273 0.000 2.114 195 E HA 0.529 4.879 4.350 0.000 0.000 0.266 195 E C -1.082 175.406 176.600 -0.186 0.000 0.896 195 E CA -0.341 55.954 56.400 -0.174 0.000 0.750 195 E CB 1.404 31.037 29.700 -0.112 0.000 1.121 195 E HN 0.729 nan 8.360 nan 0.000 0.413 196 V N 4.199 124.009 119.914 -0.174 0.000 2.432 196 V HA 0.286 4.406 4.120 0.000 0.000 0.275 196 V C -0.068 175.955 176.094 -0.119 0.000 1.043 196 V CA -0.344 61.851 62.300 -0.176 0.000 0.925 196 V CB 1.552 33.254 31.823 -0.201 0.000 0.985 196 V HN 0.691 nan 8.190 nan 0.000 0.466 197 T N 4.430 118.923 114.554 -0.101 0.000 2.815 197 T HA 0.565 4.915 4.350 0.000 0.000 0.289 197 T C -0.837 173.865 174.700 0.004 0.000 1.000 197 T CA -0.428 61.642 62.100 -0.050 0.000 0.958 197 T CB 0.822 69.661 68.868 -0.049 0.000 0.944 197 T HN 0.778 nan 8.240 nan 0.000 0.442 198 H N 0.971 119.971 119.070 -0.116 0.000 2.961 198 H HA 0.346 4.902 4.556 -0.000 0.000 0.371 198 H C 0.809 176.103 175.328 -0.057 0.000 1.190 198 H CA -0.776 55.206 56.048 -0.111 0.000 1.138 198 H CB 2.095 31.764 29.762 -0.155 0.000 1.816 198 H HN 0.537 nan 8.280 nan 0.000 0.551 199 Q N 2.180 121.612 119.800 -0.613 0.000 2.234 199 Q HA -0.097 4.243 4.340 0.000 0.000 0.206 199 Q C 1.345 177.156 176.000 -0.315 0.000 0.980 199 Q CA 1.872 57.423 55.803 -0.420 0.000 0.869 199 Q CB -0.156 28.339 28.738 -0.406 0.000 0.912 199 Q HN 0.911 nan 8.270 nan 0.000 0.436 200 G N 1.763 110.329 108.800 -0.391 0.000 2.556 200 G HA2 -0.100 3.860 3.960 0.000 0.000 0.215 200 G HA3 -0.100 3.860 3.960 0.000 0.000 0.215 200 G C 0.775 175.685 174.900 0.018 0.000 1.258 200 G CA 0.611 45.697 45.100 -0.023 0.000 0.811 200 G HN 0.394 nan 8.290 nan 0.000 0.557 201 L N 1.098 122.354 121.223 0.055 0.000 2.467 201 L HA 0.332 4.672 4.340 0.000 0.000 0.270 201 L C 1.377 178.243 176.870 -0.007 0.000 1.205 201 L CA 0.706 55.559 54.840 0.021 0.000 0.828 201 L CB 0.563 42.631 42.059 0.015 0.000 1.101 201 L HN 0.316 nan 8.230 nan 0.000 0.479 202 S N 0.990 116.684 115.700 -0.011 0.000 2.388 202 S HA -0.062 4.408 4.470 0.000 0.000 0.223 202 S C 1.065 175.653 174.600 -0.021 0.000 1.034 202 S CA 0.458 58.648 58.200 -0.017 0.000 0.963 202 S CB -0.110 63.082 63.200 -0.014 0.000 0.827 202 S HN 0.744 nan 8.310 nan 0.000 0.481 203 S N 3.121 118.808 115.700 -0.021 0.000 2.448 203 S HA 0.508 4.978 4.470 0.000 0.000 0.320 203 S C -2.963 171.617 174.600 -0.032 0.000 1.071 203 S CA -1.858 56.326 58.200 -0.026 0.000 1.113 203 S CB 0.221 63.406 63.200 -0.025 0.000 0.972 203 S HN 0.053 nan 8.310 nan 0.000 0.465 204 P HA -0.062 nan 4.420 nan 0.000 0.251 204 P C -0.391 176.875 177.300 -0.056 0.000 1.154 204 P CA 0.276 63.348 63.100 -0.046 0.000 0.805 204 P CB 0.087 31.760 31.700 -0.046 0.000 0.759 205 V N 4.944 124.818 119.914 -0.067 0.000 2.686 205 V HA 0.239 4.359 4.120 0.000 0.000 0.295 205 V C 0.136 176.174 176.094 -0.093 0.000 1.055 205 V CA 0.552 62.806 62.300 -0.077 0.000 1.050 205 V CB 0.962 32.733 31.823 -0.086 0.000 0.984 205 V HN 0.510 nan 8.190 nan 0.000 0.482 206 T N 6.382 120.886 114.554 -0.084 0.000 2.841 206 T HA 0.571 4.921 4.350 0.000 0.000 0.283 206 T C -0.880 173.775 174.700 -0.075 0.000 1.000 206 T CA -0.683 61.367 62.100 -0.084 0.000 0.977 206 T CB 1.661 70.492 68.868 -0.062 0.000 0.979 206 T HN 0.643 nan 8.240 nan 0.000 0.446 207 K N 1.691 122.047 120.400 -0.075 0.000 2.378 207 K HA 0.764 5.084 4.320 0.000 0.000 0.252 207 K C -0.916 175.706 176.600 0.037 0.000 0.931 207 K CA -0.469 55.794 56.287 -0.040 0.000 0.794 207 K CB 1.524 33.975 32.500 -0.082 0.000 1.181 207 K HN 0.822 nan 8.250 nan 0.000 0.425 208 S N 1.608 117.366 115.700 0.096 0.000 2.596 208 S HA 0.832 5.302 4.470 0.000 0.000 0.270 208 S C -1.247 173.519 174.600 0.277 0.000 1.155 208 S CA -0.987 57.314 58.200 0.168 0.000 0.827 208 S CB 0.853 64.087 63.200 0.057 0.000 1.130 208 S HN 0.548 nan 8.310 nan 0.000 0.467 209 F N -0.904 119.125 119.950 0.132 0.000 2.686 209 F HA 0.811 5.338 4.527 0.000 0.000 0.311 209 F C -1.729 174.167 175.800 0.160 0.000 1.128 209 F CA -0.987 57.089 58.000 0.127 0.000 0.946 209 F CB 1.166 40.245 39.000 0.132 0.000 1.336 209 F HN 0.522 nan 8.300 nan 0.000 0.457 210 N N 1.663 120.490 118.700 0.213 0.000 2.314 210 N HA 0.396 5.136 4.740 0.000 0.000 0.294 210 N C -0.913 174.753 175.510 0.260 0.000 1.029 210 N CA -0.892 52.222 53.050 0.106 0.000 0.845 210 N CB 2.370 40.897 38.487 0.066 0.000 1.321 210 N HN 0.876 nan 8.380 nan 0.000 0.481 211 R N 0.000 120.631 120.500 0.218 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.246 56.100 0.244 0.000 0.921 211 R CB 0.000 30.413 30.300 0.188 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535