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 1m3d_1_B DATA FIRST_RESID 6 DATA SEQUENCE FLVTRHSQTT DDPQcPPGTK ILYHGYSLLY VQGNERAHGQ DLGTAGScLR DATA SEQUENCE KFSTMPFLFc NINNVcNFAS RNDYSYWLST PEPMPMSMAP ITGENIRPFI DATA SEQUENCE SRcAVcEAPA MVMAVHSQTI QIPQcPTGWS SLWIGYSFVM HTSAGAEGSG DATA SEQUENCE QALASPGScL EEFRSAPFIE cHGRGTcNYY ANAYSFWLAT IERSEMFKKP DATA SEQUENCE TPSTLKAGEL RTHVSRcQVc MRRT 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.809 175.800 0.015 0.000 0.967 6 F CA 0.000 58.007 58.000 0.011 0.000 1.383 6 F CB 0.000 39.001 39.000 0.001 0.000 1.145 7 L N 3.125 124.471 121.223 0.204 0.000 2.330 7 L HA 0.912 5.252 4.340 0.000 0.000 0.271 7 L C -0.997 175.943 176.870 0.116 0.000 1.013 7 L CA -1.375 53.538 54.840 0.122 0.000 0.816 7 L CB 2.173 44.285 42.059 0.088 0.000 1.287 7 L HN 0.491 nan 8.230 nan 0.000 0.435 8 V N 0.980 120.946 119.914 0.086 0.000 2.686 8 V HA 0.586 4.706 4.120 0.000 0.000 0.306 8 V C -0.605 175.537 176.094 0.080 0.000 1.065 8 V CA 0.045 62.408 62.300 0.106 0.000 0.894 8 V CB 2.451 34.347 31.823 0.122 0.000 1.004 8 V HN 0.839 nan 8.190 nan 0.000 0.424 9 T N 7.077 121.698 114.554 0.111 0.000 2.829 9 T HA 0.636 4.986 4.350 0.000 0.000 0.280 9 T C -0.616 174.099 174.700 0.024 0.000 0.999 9 T CA -0.471 61.631 62.100 0.003 0.000 0.983 9 T CB 1.418 70.287 68.868 0.001 0.000 0.968 9 T HN 0.802 nan 8.240 nan 0.000 0.446 10 R N 1.214 121.589 120.500 -0.209 0.000 2.686 10 R HA 0.423 4.763 4.340 0.000 0.000 0.283 10 R C -1.353 174.651 176.300 -0.494 0.000 0.978 10 R CA -0.705 55.206 56.100 -0.314 0.000 0.897 10 R CB 1.080 31.202 30.300 -0.296 0.000 1.192 10 R HN 0.681 nan 8.270 nan 0.000 0.457 11 H N 1.604 120.607 119.070 -0.111 0.000 2.589 11 H HA 0.129 4.685 4.556 0.000 0.000 0.335 11 H C 0.620 175.901 175.328 -0.079 0.000 1.019 11 H CA -0.222 55.807 56.048 -0.032 0.000 1.213 11 H CB 2.398 32.186 29.762 0.043 0.000 1.472 11 H HN 0.792 nan 8.280 nan 0.000 0.508 12 S N 2.192 117.924 115.700 0.053 0.000 2.406 12 S HA -0.135 4.335 4.470 0.000 0.000 0.228 12 S C 0.764 175.383 174.600 0.031 0.000 1.020 12 S CA 0.615 58.818 58.200 0.004 0.000 0.965 12 S CB 0.073 63.271 63.200 -0.003 0.000 0.798 12 S HN 0.769 nan 8.310 nan 0.000 0.488 13 Q N 0.900 120.749 119.800 0.082 0.000 2.489 13 Q HA -0.155 4.185 4.340 0.000 0.000 0.259 13 Q C 0.068 176.094 176.000 0.044 0.000 0.934 13 Q CA 1.000 56.846 55.803 0.073 0.000 1.131 13 Q CB -2.513 26.256 28.738 0.051 0.000 1.472 13 Q HN 0.943 nan 8.270 nan 0.000 0.560 14 T N -6.354 108.220 114.554 0.033 0.000 2.754 14 T HA 0.452 4.803 4.350 0.000 0.000 0.296 14 T C 0.885 175.584 174.700 -0.002 0.000 1.205 14 T CA -0.165 61.936 62.100 0.002 0.000 1.009 14 T CB 1.436 70.294 68.868 -0.017 0.000 1.368 14 T HN 0.102 nan 8.240 nan 0.000 0.509 15 T N -1.805 112.731 114.554 -0.029 0.000 3.148 15 T HA 0.173 4.523 4.350 0.000 0.000 0.253 15 T C -0.003 174.665 174.700 -0.054 0.000 1.134 15 T CA 0.127 62.205 62.100 -0.036 0.000 1.051 15 T CB -0.443 68.393 68.868 -0.053 0.000 0.959 15 T HN 0.575 nan 8.240 nan 0.000 0.525 16 D N 2.543 122.911 120.400 -0.053 0.000 2.210 16 D HA 0.256 4.896 4.640 0.000 0.000 0.249 16 D C -0.416 175.834 176.300 -0.083 0.000 1.062 16 D CA -0.392 53.564 54.000 -0.072 0.000 0.891 16 D CB 1.045 41.810 40.800 -0.060 0.000 1.186 16 D HN 0.227 nan 8.370 nan 0.000 0.432 17 D N 2.422 122.737 120.400 -0.141 0.000 2.425 17 D HA 0.119 4.759 4.640 0.000 0.000 0.247 17 D C -1.818 174.439 176.300 -0.072 0.000 1.147 17 D CA -0.715 53.183 54.000 -0.170 0.000 0.879 17 D CB 0.626 41.111 40.800 -0.524 0.000 1.179 17 D HN 0.128 nan 8.370 nan 0.000 0.456 18 P HA 0.100 nan 4.420 nan 0.000 0.276 18 P C -0.466 176.876 177.300 0.069 0.000 1.252 18 P CA -0.633 62.467 63.100 0.000 0.000 0.802 18 P CB 1.080 32.751 31.700 -0.048 0.000 1.035 19 Q N 0.110 119.928 119.800 0.031 0.000 2.222 19 Q HA 0.265 4.605 4.340 0.000 0.000 0.252 19 Q C -0.185 175.838 176.000 0.039 0.000 0.926 19 Q CA -0.391 55.449 55.803 0.062 0.000 0.899 19 Q CB 1.056 29.817 28.738 0.039 0.000 1.250 19 Q HN 0.469 nan 8.270 nan 0.000 0.441 20 c N 4.403 123.029 118.600 0.043 0.000 2.662 20 c HA 0.203 4.773 4.570 0.000 0.000 0.420 20 c C -1.411 172.724 174.090 0.074 0.000 1.314 20 c CA -0.665 55.685 56.329 0.034 0.000 1.963 20 c CB -0.418 42.099 42.510 0.012 0.000 2.686 20 c HN 0.623 nan 8.230 nan 0.000 0.609 21 P HA 0.168 nan 4.420 nan 0.000 0.271 21 P C -2.506 174.857 177.300 0.105 0.000 1.233 21 P CA -0.884 62.314 63.100 0.163 0.000 0.789 21 P CB -0.389 31.478 31.700 0.279 0.000 0.951 22 P HA -0.032 nan 4.420 nan 0.000 0.267 22 P C 0.895 178.227 177.300 0.054 0.000 1.200 22 P CA 1.013 64.151 63.100 0.064 0.000 0.772 22 P CB -0.083 31.652 31.700 0.059 0.000 0.855 23 G N 1.103 109.927 108.800 0.040 0.000 2.179 23 G HA2 -0.195 3.765 3.960 0.000 0.000 0.260 23 G HA3 -0.195 3.765 3.960 0.000 0.000 0.260 23 G C 0.220 175.142 174.900 0.037 0.000 0.977 23 G CA 0.519 45.639 45.100 0.032 0.000 0.641 23 G HN 0.968 nan 8.290 nan 0.000 0.533 24 T N -1.859 112.722 114.554 0.044 0.000 2.908 24 T HA 0.713 5.063 4.350 0.000 0.000 0.290 24 T C -0.408 174.309 174.700 0.030 0.000 1.034 24 T CA -0.063 62.062 62.100 0.043 0.000 1.010 24 T CB 2.355 71.256 68.868 0.056 0.000 1.068 24 T HN 0.888 nan 8.240 nan 0.000 0.481 25 K N 2.465 122.877 120.400 0.020 0.000 2.164 25 K HA 0.603 4.923 4.320 0.000 0.000 0.258 25 K C -0.319 176.272 176.600 -0.015 0.000 0.951 25 K CA -1.147 55.145 56.287 0.009 0.000 0.844 25 K CB 1.597 34.105 32.500 0.013 0.000 1.099 25 K HN 0.599 nan 8.250 nan 0.000 0.435 26 I N 4.054 124.607 120.570 -0.030 0.000 2.634 26 I HA -0.060 4.110 4.170 0.000 0.000 0.284 26 I C -0.030 176.049 176.117 -0.065 0.000 1.124 26 I CA -0.173 61.073 61.300 -0.090 0.000 1.417 26 I CB 0.893 38.833 38.000 -0.099 0.000 1.396 26 I HN 0.841 nan 8.210 nan 0.000 0.571 27 L N 8.206 129.364 121.223 -0.107 0.000 2.519 27 L HA 0.218 4.558 4.340 0.000 0.000 0.194 27 L C -0.529 176.400 176.870 0.099 0.000 1.072 27 L CA 0.662 55.509 54.840 0.011 0.000 0.845 27 L CB -0.351 41.736 42.059 0.047 0.000 1.138 27 L HN 0.749 nan 8.230 nan 0.000 0.487 28 Y N -3.452 116.776 120.300 -0.121 0.000 2.677 28 Y HA 0.625 5.175 4.550 0.000 0.000 0.334 28 Y C -1.092 174.682 175.900 -0.210 0.000 1.196 28 Y CA -1.684 56.358 58.100 -0.098 0.000 1.059 28 Y CB 0.506 38.964 38.460 -0.003 0.000 1.315 28 Y HN -0.004 nan 8.280 nan 0.000 0.455 29 H N 0.166 119.344 119.070 0.181 0.000 2.616 29 H HA 0.883 5.439 4.556 0.000 0.000 0.353 29 H C 0.132 175.569 175.328 0.183 0.000 1.170 29 H CA -0.082 56.000 56.048 0.056 0.000 1.212 29 H CB 2.150 31.908 29.762 -0.007 0.000 1.653 29 H HN 1.098 nan 8.280 nan 0.000 0.537 30 G N -0.127 108.798 108.800 0.208 0.000 2.578 30 G HA2 0.264 4.225 3.960 0.000 0.000 0.302 30 G HA3 0.264 4.225 3.960 0.000 0.000 0.302 30 G C -1.926 172.975 174.900 0.002 0.000 1.243 30 G CA -0.706 44.490 45.100 0.161 0.000 0.843 30 G HN 0.413 nan 8.290 nan 0.000 0.486 31 Y N 0.473 120.996 120.300 0.373 0.000 2.387 31 Y HA 0.553 5.103 4.550 0.000 0.000 0.336 31 Y C 0.671 176.924 175.900 0.588 0.000 1.067 31 Y CA -0.536 57.813 58.100 0.415 0.000 1.114 31 Y CB 2.283 40.962 38.460 0.365 0.000 1.208 31 Y HN 0.262 nan 8.280 nan 0.000 0.458 32 S N 3.859 119.984 115.700 0.708 0.000 2.423 32 S HA 0.174 4.644 4.470 0.000 0.000 0.302 32 S C -0.559 174.375 174.600 0.557 0.000 1.143 32 S CA -0.431 58.120 58.200 0.586 0.000 1.080 32 S CB -0.392 63.043 63.200 0.392 0.000 1.081 32 S HN 0.433 nan 8.310 nan 0.000 0.522 33 L N 5.077 126.478 121.223 0.297 0.000 2.290 33 L HA 0.394 4.735 4.340 0.000 0.000 0.284 33 L C 0.561 177.361 176.870 -0.117 0.000 1.078 33 L CA -0.061 54.645 54.840 -0.223 0.000 0.815 33 L CB 0.832 42.650 42.059 -0.402 0.000 1.162 33 L HN 0.541 nan 8.230 nan 0.000 0.435 34 L N 6.056 127.196 121.223 -0.139 0.000 2.121 34 L HA 0.311 4.651 4.340 0.000 0.000 0.200 34 L C -0.421 176.489 176.870 0.068 0.000 1.077 34 L CA 1.040 55.859 54.840 -0.035 0.000 0.766 34 L CB -0.147 41.878 42.059 -0.056 0.000 0.931 34 L HN 0.788 nan 8.230 nan 0.000 0.452 35 Y N -2.772 117.410 120.300 -0.198 0.000 2.779 35 Y HA 0.548 5.098 4.550 0.000 0.000 0.340 35 Y C -1.151 174.746 175.900 -0.005 0.000 1.252 35 Y CA -1.597 56.420 58.100 -0.139 0.000 1.072 35 Y CB 0.157 38.547 38.460 -0.116 0.000 1.343 35 Y HN -0.084 nan 8.280 nan 0.000 0.450 36 V N -0.516 119.414 119.914 0.027 0.000 3.074 36 V HA 0.783 4.903 4.120 0.000 0.000 0.314 36 V C -1.190 174.976 176.094 0.120 0.000 1.117 36 V CA -0.948 61.354 62.300 0.003 0.000 1.014 36 V CB 1.883 33.604 31.823 -0.170 0.000 1.057 36 V HN 1.049 nan 8.190 nan 0.000 0.438 37 Q N 0.621 120.549 119.800 0.213 0.000 2.294 37 Q HA 0.671 5.012 4.340 0.000 0.000 0.264 37 Q C -0.588 175.603 176.000 0.319 0.000 0.992 37 Q CA -0.245 55.714 55.803 0.260 0.000 0.747 37 Q CB 1.617 30.529 28.738 0.290 0.000 1.262 37 Q HN 1.336 nan 8.270 nan 0.000 0.452 38 G N 2.779 111.670 108.800 0.151 0.000 2.544 38 G HA2 0.340 4.300 3.960 0.000 0.000 0.313 38 G HA3 0.340 4.300 3.960 0.000 0.000 0.313 38 G C -0.168 174.767 174.900 0.057 0.000 1.316 38 G CA -0.546 44.656 45.100 0.171 0.000 0.944 38 G HN 0.813 nan 8.290 nan 0.000 0.489 39 N N 1.580 120.290 118.700 0.016 0.000 2.735 39 N HA -0.238 4.502 4.740 0.000 0.000 0.248 39 N C 0.788 176.301 175.510 0.005 0.000 1.083 39 N CA 1.561 54.572 53.050 -0.065 0.000 0.703 39 N CB -1.103 37.285 38.487 -0.165 0.000 1.005 39 N HN 0.945 nan 8.380 nan 0.000 0.550 40 E N -3.161 117.088 120.200 0.081 0.000 3.628 40 E HA -0.313 4.037 4.350 0.000 0.000 0.309 40 E C -0.064 176.568 176.600 0.053 0.000 0.839 40 E CA 1.011 57.462 56.400 0.084 0.000 1.123 40 E CB -0.900 28.832 29.700 0.053 0.000 1.568 40 E HN 0.662 nan 8.360 nan 0.000 0.440 41 R N 0.721 121.250 120.500 0.049 0.000 2.437 41 R HA 0.641 4.981 4.340 0.000 0.000 0.310 41 R C -0.600 175.743 176.300 0.071 0.000 0.955 41 R CA 0.164 56.283 56.100 0.032 0.000 0.851 41 R CB 1.250 31.548 30.300 -0.003 0.000 1.161 41 R HN 0.077 nan 8.270 nan 0.000 0.446 42 A N 2.844 125.712 122.820 0.081 0.000 2.316 42 A HA 0.296 4.616 4.320 0.000 0.000 0.284 42 A C -1.074 176.600 177.584 0.149 0.000 1.115 42 A CA -0.244 51.892 52.037 0.165 0.000 0.812 42 A CB 0.579 19.652 19.000 0.122 0.000 1.064 42 A HN 0.852 nan 8.150 nan 0.000 0.489 43 H N 0.466 119.582 119.070 0.076 0.000 3.181 43 H HA 0.534 5.091 4.556 0.000 0.000 0.331 43 H C 0.030 175.386 175.328 0.047 0.000 0.988 43 H CA 0.255 56.301 56.048 -0.003 0.000 1.449 43 H CB 0.717 30.444 29.762 -0.059 0.000 1.749 43 H HN 0.879 nan 8.280 nan 0.000 0.501 44 G N 2.422 111.010 108.800 -0.353 0.000 2.511 44 G HA2 0.451 4.411 3.960 0.000 0.000 0.316 44 G HA3 0.451 4.411 3.960 0.000 0.000 0.316 44 G C -1.044 173.605 174.900 -0.419 0.000 1.210 44 G CA -0.699 44.237 45.100 -0.274 0.000 0.969 44 G HN 0.539 nan 8.290 nan 0.000 0.492 45 Q N 0.757 120.437 119.800 -0.199 0.000 2.309 45 Q HA 0.162 4.502 4.340 0.000 0.000 0.270 45 Q C -0.907 175.077 176.000 -0.027 0.000 1.023 45 Q CA -0.604 55.128 55.803 -0.117 0.000 0.758 45 Q CB 2.182 30.889 28.738 -0.052 0.000 1.247 45 Q HN 0.754 nan 8.270 nan 0.000 0.455 46 D N 3.154 123.548 120.400 -0.010 0.000 2.531 46 D HA -0.065 4.575 4.640 0.000 0.000 0.239 46 D C 0.939 177.309 176.300 0.116 0.000 1.144 46 D CA 0.224 54.245 54.000 0.035 0.000 0.869 46 D CB 0.930 41.752 40.800 0.037 0.000 1.160 46 D HN 0.573 nan 8.370 nan 0.000 0.484 47 L N 3.468 124.783 121.223 0.153 0.000 2.450 47 L HA -0.096 4.244 4.340 0.000 0.000 0.224 47 L C 2.257 179.353 176.870 0.377 0.000 1.149 47 L CA 0.996 56.003 54.840 0.279 0.000 0.816 47 L CB -0.169 42.024 42.059 0.224 0.000 0.932 47 L HN 0.508 nan 8.230 nan 0.000 0.449 48 G N -0.963 107.990 108.800 0.255 0.000 3.042 48 G HA2 0.012 3.972 3.960 0.000 0.000 0.212 48 G HA3 0.012 3.972 3.960 0.000 0.000 0.212 48 G C 0.641 175.647 174.900 0.177 0.000 1.166 48 G CA 0.507 45.747 45.100 0.233 0.000 0.767 48 G HN 0.364 nan 8.290 nan 0.000 0.546 49 T N -3.903 110.752 114.554 0.167 0.000 2.942 49 T HA 0.630 4.980 4.350 0.000 0.000 0.289 49 T C 1.399 176.185 174.700 0.143 0.000 1.044 49 T CA 0.140 62.321 62.100 0.134 0.000 1.023 49 T CB 1.959 70.894 68.868 0.111 0.000 1.123 49 T HN 0.099 nan 8.240 nan 0.000 0.512 50 A N 0.783 123.680 122.820 0.129 0.000 2.125 50 A HA 0.208 4.528 4.320 0.000 0.000 0.219 50 A C 2.270 179.980 177.584 0.210 0.000 1.156 50 A CA 1.482 53.613 52.037 0.157 0.000 0.671 50 A CB -1.455 17.656 19.000 0.184 0.000 0.794 50 A HN 1.143 nan 8.150 nan 0.000 0.459 51 G N -0.014 108.885 108.800 0.165 0.000 2.471 51 G HA2 -0.104 3.857 3.960 0.000 0.000 0.219 51 G HA3 -0.104 3.857 3.960 0.000 0.000 0.219 51 G C 1.597 176.589 174.900 0.153 0.000 1.125 51 G CA 1.275 46.463 45.100 0.146 0.000 0.775 51 G HN 0.857 nan 8.290 nan 0.000 0.548 52 S N -1.886 113.928 115.700 0.190 0.000 2.631 52 S HA 0.180 4.650 4.470 0.000 0.000 0.217 52 S C 0.536 175.349 174.600 0.355 0.000 0.958 52 S CA -0.255 58.084 58.200 0.231 0.000 0.920 52 S CB -0.289 63.087 63.200 0.292 0.000 0.776 52 S HN 0.170 nan 8.310 nan 0.000 0.517 53 c N 2.314 121.113 118.600 0.333 0.000 2.386 53 c HA 0.686 5.256 4.570 0.000 0.000 0.318 53 c C -0.866 173.512 174.090 0.479 0.000 1.128 53 c CA -0.978 55.588 56.329 0.394 0.000 1.438 53 c CB -0.880 41.769 42.510 0.232 0.000 1.987 53 c HN 0.502 nan 8.230 nan 0.000 0.426 54 L N 5.969 127.492 121.223 0.501 0.000 2.289 54 L HA 0.531 4.871 4.340 0.000 0.000 0.285 54 L C 1.551 178.713 176.870 0.487 0.000 1.049 54 L CA 0.338 55.453 54.840 0.458 0.000 0.804 54 L CB 0.985 43.340 42.059 0.493 0.000 1.195 54 L HN 0.630 nan 8.230 nan 0.000 0.428 55 R N 1.423 122.107 120.500 0.306 0.000 2.120 55 R HA -0.035 4.305 4.340 0.000 0.000 0.234 55 R C -0.167 176.359 176.300 0.376 0.000 1.123 55 R CA 1.143 57.399 56.100 0.259 0.000 0.975 55 R CB -0.013 30.321 30.300 0.056 0.000 0.866 55 R HN 0.474 nan 8.270 nan 0.000 0.446 56 K N 0.254 120.875 120.400 0.369 0.000 2.371 56 K HA 0.230 4.550 4.320 0.000 0.000 0.251 56 K C -1.351 175.398 176.600 0.248 0.000 0.934 56 K CA -0.781 55.702 56.287 0.326 0.000 0.798 56 K CB 2.147 34.751 32.500 0.173 0.000 1.204 56 K HN -0.170 nan 8.250 nan 0.000 0.427 57 F N 1.130 120.927 119.950 -0.254 0.000 2.397 57 F HA 0.534 5.062 4.527 0.000 0.000 0.331 57 F C -0.272 175.336 175.800 -0.320 0.000 1.090 57 F CA 0.017 57.652 58.000 -0.609 0.000 1.065 57 F CB 1.624 39.741 39.000 -1.471 0.000 1.184 57 F HN 0.449 nan 8.300 nan 0.000 0.499 58 S N 2.134 116.935 115.700 -1.498 0.000 2.556 58 S HA 0.209 4.679 4.470 0.000 0.000 0.280 58 S C 0.348 174.345 174.600 -1.004 0.000 1.141 58 S CA -0.080 57.555 58.200 -0.942 0.000 0.883 58 S CB 0.955 63.995 63.200 -0.268 0.000 1.103 58 S HN 0.951 nan 8.310 nan 0.000 0.453 59 T N 1.116 115.301 114.554 -0.614 0.000 2.962 59 T HA 0.058 4.408 4.350 0.000 0.000 0.270 59 T C 0.667 175.264 174.700 -0.172 0.000 1.088 59 T CA 1.033 62.969 62.100 -0.274 0.000 1.127 59 T CB -0.268 68.524 68.868 -0.128 0.000 0.883 59 T HN 0.442 nan 8.240 nan 0.000 0.493 60 M N 2.702 122.178 119.600 -0.207 0.000 1.949 60 M HA 0.391 4.871 4.480 0.000 0.000 0.234 60 M C -2.624 173.610 176.300 -0.109 0.000 0.855 60 M CA -3.072 52.062 55.300 -0.278 0.000 0.800 60 M CB 1.918 34.258 32.600 -0.432 0.000 1.697 60 M HN -0.218 nan 8.290 nan 0.000 0.357 61 P HA 0.144 nan 4.420 nan 0.000 0.249 61 P C -0.713 176.748 177.300 0.268 0.000 1.241 61 P CA 0.449 63.647 63.100 0.163 0.000 0.781 61 P CB -0.466 31.393 31.700 0.265 0.000 1.088 62 F N -0.382 119.681 119.950 0.188 0.000 2.685 62 F HA 0.711 5.239 4.527 0.000 0.000 0.315 62 F C -1.478 174.486 175.800 0.272 0.000 1.126 62 F CA -1.929 56.179 58.000 0.179 0.000 0.950 62 F CB 0.430 39.516 39.000 0.143 0.000 1.360 62 F HN -0.275 nan 8.300 nan 0.000 0.469 63 L N 0.306 121.774 121.223 0.409 0.000 2.322 63 L HA 0.935 5.275 4.340 0.000 0.000 0.252 63 L C -1.181 175.920 176.870 0.385 0.000 1.055 63 L CA -1.452 53.568 54.840 0.299 0.000 0.849 63 L CB 1.580 43.747 42.059 0.181 0.000 1.446 63 L HN 0.862 nan 8.230 nan 0.000 0.416 64 F N -1.760 118.314 119.950 0.207 0.000 2.588 64 F HA 0.936 5.463 4.527 0.000 0.000 0.314 64 F C -0.836 175.025 175.800 0.101 0.000 1.069 64 F CA -1.312 56.783 58.000 0.158 0.000 0.931 64 F CB 1.420 40.515 39.000 0.158 0.000 1.260 64 F HN 0.667 nan 8.300 nan 0.000 0.465 65 c N 2.494 121.274 118.600 0.299 0.000 2.634 65 c HA 0.677 5.247 4.570 0.000 0.000 0.313 65 c C -0.366 173.854 174.090 0.216 0.000 1.198 65 c CA -0.705 55.724 56.329 0.167 0.000 1.605 65 c CB 1.264 43.827 42.510 0.088 0.000 2.196 65 c HN 0.988 nan 8.230 nan 0.000 0.486 66 N N 0.456 119.254 118.700 0.163 0.000 2.563 66 N HA 0.385 5.125 4.740 0.000 0.000 0.288 66 N C 0.485 176.042 175.510 0.079 0.000 1.246 66 N CA -1.047 52.085 53.050 0.137 0.000 0.946 66 N CB 0.309 38.884 38.487 0.146 0.000 1.213 66 N HN 0.698 nan 8.380 nan 0.000 0.578 67 I N -0.957 119.650 120.570 0.063 0.000 2.567 67 I HA -0.129 4.041 4.170 0.000 0.000 0.257 67 I C 0.174 176.312 176.117 0.035 0.000 1.184 67 I CA 1.026 62.351 61.300 0.042 0.000 1.451 67 I CB -0.175 37.845 38.000 0.033 0.000 1.089 67 I HN 0.382 nan 8.210 nan 0.000 0.441 68 N N 1.974 120.697 118.700 0.038 0.000 2.314 68 N HA -0.046 4.694 4.740 0.000 0.000 0.200 68 N C 0.159 175.684 175.510 0.025 0.000 1.135 68 N CA 0.182 53.249 53.050 0.028 0.000 0.835 68 N CB -0.359 38.145 38.487 0.028 0.000 0.989 68 N HN 0.309 nan 8.380 nan 0.000 0.478 69 N N 0.332 119.050 118.700 0.029 0.000 2.758 69 N HA -0.167 4.573 4.740 0.000 0.000 0.248 69 N C -1.386 174.134 175.510 0.016 0.000 1.076 69 N CA 0.326 53.389 53.050 0.023 0.000 0.696 69 N CB -1.071 37.425 38.487 0.015 0.000 0.979 69 N HN -0.078 nan 8.380 nan 0.000 0.550 70 V N 1.171 121.098 119.914 0.021 0.000 2.487 70 V HA 0.444 4.564 4.120 0.000 0.000 0.298 70 V C 0.536 176.623 176.094 -0.013 0.000 1.028 70 V CA -0.717 61.585 62.300 0.004 0.000 0.860 70 V CB 1.959 33.787 31.823 0.009 0.000 0.991 70 V HN 0.305 nan 8.190 nan 0.000 0.427 71 c N 4.189 122.759 118.600 -0.051 0.000 2.391 71 c HA 0.582 5.152 4.570 0.000 0.000 0.339 71 c C 0.130 174.092 174.090 -0.213 0.000 1.205 71 c CA -0.900 55.357 56.329 -0.120 0.000 1.937 71 c CB 0.981 43.445 42.510 -0.076 0.000 2.341 71 c HN 0.838 nan 8.230 nan 0.000 0.516 72 N N 1.105 119.515 118.700 -0.483 0.000 2.314 72 N HA 0.495 5.236 4.740 0.000 0.000 0.294 72 N C -1.559 173.688 175.510 -0.438 0.000 1.029 72 N CA -0.277 52.475 53.050 -0.497 0.000 0.845 72 N CB 1.978 40.063 38.487 -0.670 0.000 1.321 72 N HN 0.678 nan 8.380 nan 0.000 0.481 73 F N 2.048 121.806 119.950 -0.321 0.000 2.467 73 F HA 0.497 5.024 4.527 0.000 0.000 0.336 73 F C 0.715 176.405 175.800 -0.184 0.000 1.123 73 F CA -0.698 57.160 58.000 -0.238 0.000 0.964 73 F CB 1.053 39.951 39.000 -0.169 0.000 1.136 73 F HN 0.683 nan 8.300 nan 0.000 0.447 74 A N 3.629 125.894 122.820 -0.925 0.000 2.715 74 A HA -0.249 4.071 4.320 0.000 0.000 0.301 74 A C 0.985 178.315 177.584 -0.423 0.000 1.515 74 A CA 1.376 52.926 52.037 -0.813 0.000 0.816 74 A CB -2.224 16.031 19.000 -1.242 0.000 1.004 74 A HN 0.801 nan 8.150 nan 0.000 0.483 75 S N -2.046 113.504 115.700 -0.251 0.000 2.512 75 S HA 0.192 4.662 4.470 0.000 0.000 0.216 75 S C 1.306 175.876 174.600 -0.050 0.000 1.006 75 S CA 0.570 58.690 58.200 -0.134 0.000 0.915 75 S CB 0.366 63.505 63.200 -0.102 0.000 0.824 75 S HN 0.762 nan 8.310 nan 0.000 0.497 76 R N 1.379 121.883 120.500 0.007 0.000 2.261 76 R HA 0.378 4.719 4.340 0.000 0.000 0.116 76 R C -0.681 175.591 176.300 -0.047 0.000 1.533 76 R CA -0.351 55.774 56.100 0.042 0.000 1.423 76 R CB 0.321 30.730 30.300 0.181 0.000 1.225 76 R HN 0.067 nan 8.270 nan 0.000 0.476 77 N N 1.296 119.969 118.700 -0.045 0.000 2.672 77 N HA 0.184 4.924 4.740 0.000 0.000 0.295 77 N C -1.675 173.728 175.510 -0.179 0.000 1.924 77 N CA -0.080 52.877 53.050 -0.154 0.000 0.851 77 N CB 1.066 39.475 38.487 -0.130 0.000 1.281 77 N HN 0.314 nan 8.380 nan 0.000 0.494 78 D N 0.216 120.546 120.400 -0.117 0.000 2.387 78 D HA 0.416 5.057 4.640 0.000 0.000 0.255 78 D C -0.203 176.050 176.300 -0.079 0.000 1.081 78 D CA 0.172 54.213 54.000 0.068 0.000 0.994 78 D CB 1.100 42.049 40.800 0.248 0.000 1.127 78 D HN 0.080 nan 8.370 nan 0.000 0.513 79 Y N -0.863 119.519 120.300 0.136 0.000 2.605 79 Y HA 0.486 5.036 4.550 0.000 0.000 0.343 79 Y C 0.155 176.019 175.900 -0.060 0.000 1.036 79 Y CA -1.059 57.003 58.100 -0.063 0.000 1.065 79 Y CB 1.728 40.057 38.460 -0.219 0.000 1.288 79 Y HN 0.222 nan 8.280 nan 0.000 0.481 80 S N -0.049 115.565 115.700 -0.144 0.000 2.548 80 S HA 0.769 5.239 4.470 0.000 0.000 0.276 80 S C -1.977 172.350 174.600 -0.456 0.000 1.129 80 S CA -0.832 57.273 58.200 -0.159 0.000 0.931 80 S CB 1.001 64.261 63.200 0.100 0.000 1.068 80 S HN 0.495 nan 8.310 nan 0.000 0.480 81 Y N 0.631 120.681 120.300 -0.417 0.000 2.409 81 Y HA 0.716 5.266 4.550 0.000 0.000 0.343 81 Y C -0.970 174.735 175.900 -0.325 0.000 0.973 81 Y CA -0.588 57.364 58.100 -0.247 0.000 1.064 81 Y CB 1.538 39.677 38.460 -0.535 0.000 1.207 81 Y HN 0.793 nan 8.280 nan 0.000 0.452 82 W N 2.939 124.397 121.300 0.263 0.000 2.936 82 W HA 0.656 5.316 4.660 0.000 0.000 0.338 82 W C -1.222 175.443 176.519 0.244 0.000 1.121 82 W CA -1.026 56.465 57.345 0.243 0.000 1.209 82 W CB 0.985 30.613 29.460 0.280 0.000 1.420 82 W HN 0.231 nan 8.180 nan 0.000 0.516 83 L N 3.040 124.502 121.223 0.399 0.000 2.485 83 L HA 0.220 4.560 4.340 0.000 0.000 0.275 83 L C 0.927 177.975 176.870 0.296 0.000 1.207 83 L CA 0.300 55.308 54.840 0.280 0.000 0.855 83 L CB 0.294 42.428 42.059 0.125 0.000 1.114 83 L HN 0.608 nan 8.230 nan 0.000 0.485 84 S N 0.513 116.366 115.700 0.255 0.000 2.747 84 S HA 0.700 5.171 4.470 0.000 0.000 0.300 84 S C -0.140 174.564 174.600 0.173 0.000 1.121 84 S CA -0.580 57.764 58.200 0.240 0.000 0.995 84 S CB 1.912 65.303 63.200 0.318 0.000 1.113 84 S HN 0.672 nan 8.310 nan 0.000 0.547 85 T N -2.568 112.072 114.554 0.143 0.000 2.910 85 T HA 0.567 4.917 4.350 0.000 0.000 0.279 85 T C -2.361 172.355 174.700 0.027 0.000 0.989 85 T CA -1.844 60.287 62.100 0.051 0.000 0.968 85 T CB 0.238 69.094 68.868 -0.020 0.000 1.135 85 T HN 0.362 nan 8.240 nan 0.000 0.562 86 P HA 0.161 nan 4.420 nan 0.000 0.242 86 P C 0.045 177.287 177.300 -0.097 0.000 1.197 86 P CA 0.160 63.227 63.100 -0.055 0.000 0.765 86 P CB -0.090 31.576 31.700 -0.057 0.000 0.936 87 E N 1.759 121.857 120.200 -0.169 0.000 2.694 87 E HA -0.015 4.335 4.350 0.000 0.000 0.250 87 E C -1.993 174.495 176.600 -0.186 0.000 0.963 87 E CA -1.591 54.608 56.400 -0.334 0.000 0.949 87 E CB -0.557 28.639 29.700 -0.840 0.000 0.911 87 E HN 0.133 nan 8.360 nan 0.000 0.500 88 P HA -0.039 nan 4.420 nan 0.000 0.266 88 P C -0.429 176.959 177.300 0.147 0.000 1.195 88 P CA 0.188 63.276 63.100 -0.020 0.000 0.768 88 P CB 0.465 32.143 31.700 -0.036 0.000 0.838 89 M N 4.713 124.383 119.600 0.117 0.000 2.228 89 M HA 0.207 4.687 4.480 0.000 0.000 0.351 89 M C -2.065 174.311 176.300 0.126 0.000 1.233 89 M CA -1.658 53.753 55.300 0.186 0.000 1.129 89 M CB 0.246 32.853 32.600 0.012 0.000 1.604 89 M HN 0.226 nan 8.290 nan 0.000 0.457 90 P HA -0.074 nan 4.420 nan 0.000 0.267 90 P C 0.307 177.628 177.300 0.034 0.000 1.201 90 P CA 0.189 63.340 63.100 0.085 0.000 0.775 90 P CB 0.460 32.200 31.700 0.066 0.000 0.854 91 M N 2.294 121.907 119.600 0.023 0.000 2.229 91 M HA -0.167 4.313 4.480 0.000 0.000 0.264 91 M C 1.664 177.965 176.300 0.003 0.000 1.063 91 M CA 2.169 57.473 55.300 0.007 0.000 1.114 91 M CB -0.243 32.359 32.600 0.005 0.000 1.387 91 M HN 0.439 nan 8.290 nan 0.000 0.420 92 S N 0.208 115.911 115.700 0.005 0.000 2.423 92 S HA -0.117 4.354 4.470 0.000 0.000 0.231 92 S C 1.315 175.911 174.600 -0.007 0.000 1.014 92 S CA 1.184 59.384 58.200 -0.000 0.000 0.965 92 S CB -0.540 62.660 63.200 0.001 0.000 0.785 92 S HN 0.752 nan 8.310 nan 0.000 0.495 93 M N -0.876 118.717 119.600 -0.013 0.000 2.908 93 M HA -0.185 4.295 4.480 0.000 0.000 0.191 93 M C 0.352 176.624 176.300 -0.048 0.000 0.619 93 M CA 0.518 55.799 55.300 -0.032 0.000 0.709 93 M CB -2.351 30.234 32.600 -0.025 0.000 2.554 93 M HN 0.580 nan 8.290 nan 0.000 0.356 94 A N 0.110 122.910 122.820 -0.034 0.000 2.286 94 A HA 0.733 5.054 4.320 0.000 0.000 0.286 94 A C -2.127 175.421 177.584 -0.060 0.000 1.097 94 A CA -1.139 50.880 52.037 -0.030 0.000 0.821 94 A CB 0.118 19.110 19.000 -0.012 0.000 1.076 94 A HN 0.086 nan 8.150 nan 0.000 0.490 95 P HA 0.089 nan 4.420 nan 0.000 0.266 95 P C -0.610 176.640 177.300 -0.084 0.000 1.193 95 P CA 0.237 63.306 63.100 -0.052 0.000 0.770 95 P CB 0.234 31.957 31.700 0.039 0.000 0.836 96 I N 2.056 122.533 120.570 -0.156 0.000 2.428 96 I HA 0.348 4.518 4.170 0.000 0.000 0.296 96 I C 0.921 176.974 176.117 -0.106 0.000 0.985 96 I CA -0.034 61.162 61.300 -0.173 0.000 1.260 96 I CB 0.935 38.703 38.000 -0.386 0.000 1.389 96 I HN 0.398 nan 8.210 nan 0.000 0.484 97 T N 0.728 115.245 114.554 -0.061 0.000 2.901 97 T HA 0.754 5.104 4.350 0.000 0.000 0.293 97 T C 0.367 175.055 174.700 -0.021 0.000 1.084 97 T CA -0.091 61.989 62.100 -0.034 0.000 1.008 97 T CB 1.896 70.751 68.868 -0.020 0.000 1.170 97 T HN 1.103 nan 8.240 nan 0.000 0.509 98 G N 1.722 110.516 108.800 -0.010 0.000 2.614 98 G HA2 -0.373 3.587 3.960 0.000 0.000 0.303 98 G HA3 -0.373 3.587 3.960 0.000 0.000 0.303 98 G C 0.777 175.672 174.900 -0.009 0.000 1.270 98 G CA 1.174 46.273 45.100 -0.002 0.000 0.988 98 G HN 1.237 nan 8.290 nan 0.000 0.551 99 E N 0.797 120.992 120.200 -0.008 0.000 2.209 99 E HA -0.094 4.256 4.350 0.000 0.000 0.196 99 E C 2.213 178.805 176.600 -0.012 0.000 0.993 99 E CA 1.893 58.284 56.400 -0.016 0.000 0.819 99 E CB -0.369 29.327 29.700 -0.007 0.000 0.745 99 E HN 0.457 nan 8.360 nan 0.000 0.477 100 N N 0.133 118.838 118.700 0.008 0.000 2.519 100 N HA -0.119 4.621 4.740 0.000 0.000 0.186 100 N C 1.522 177.095 175.510 0.105 0.000 1.062 100 N CA 0.963 54.046 53.050 0.054 0.000 0.910 100 N CB -0.068 38.451 38.487 0.053 0.000 0.958 100 N HN 0.390 nan 8.380 nan 0.000 0.445 101 I N 0.562 121.133 120.570 0.002 0.000 2.406 101 I HA -0.162 4.008 4.170 0.000 0.000 0.249 101 I C 2.516 178.597 176.117 -0.060 0.000 1.122 101 I CA 0.347 61.618 61.300 -0.048 0.000 1.431 101 I CB -0.108 37.786 38.000 -0.177 0.000 1.087 101 I HN 0.005 nan 8.210 nan 0.000 0.424 102 R N 1.969 122.375 120.500 -0.157 0.000 2.159 102 R HA -0.210 4.130 4.340 0.000 0.000 0.252 102 R C -0.711 175.531 176.300 -0.096 0.000 1.144 102 R CA 2.268 58.252 56.100 -0.193 0.000 0.961 102 R CB -1.519 28.713 30.300 -0.112 0.000 0.877 102 R HN 0.196 nan 8.270 nan 0.000 0.444 103 P HA -0.094 nan 4.420 nan 0.000 0.225 103 P C 0.233 177.376 177.300 -0.262 0.000 1.148 103 P CA 1.161 64.157 63.100 -0.173 0.000 0.779 103 P CB 0.011 31.554 31.700 -0.261 0.000 0.780 104 F N -1.578 118.311 119.950 -0.101 0.000 2.754 104 F HA 0.190 4.717 4.527 0.000 0.000 0.297 104 F C 1.190 176.954 175.800 -0.060 0.000 1.122 104 F CA -0.065 57.899 58.000 -0.059 0.000 1.400 104 F CB -0.325 38.632 39.000 -0.072 0.000 1.117 104 F HN -0.231 nan 8.300 nan 0.000 0.587 105 I N -0.121 120.464 120.570 0.023 0.000 2.342 105 I HA 0.124 4.294 4.170 0.000 0.000 0.291 105 I C 0.734 176.926 176.117 0.125 0.000 1.010 105 I CA -0.553 60.757 61.300 0.017 0.000 1.308 105 I CB 1.088 38.914 38.000 -0.290 0.000 1.400 105 I HN -0.148 nan 8.210 nan 0.000 0.488 106 S N 6.512 122.333 115.700 0.201 0.000 2.572 106 S HA 0.306 4.777 4.470 0.000 0.000 0.279 106 S C 0.141 174.879 174.600 0.230 0.000 1.341 106 S CA -0.489 57.828 58.200 0.194 0.000 1.043 106 S CB 0.466 63.793 63.200 0.212 0.000 0.887 106 S HN 0.437 nan 8.310 nan 0.000 0.516 107 R N 1.182 121.765 120.500 0.140 0.000 2.758 107 R HA 0.654 4.994 4.340 0.000 0.000 0.265 107 R C -0.286 176.101 176.300 0.146 0.000 1.016 107 R CA -0.531 55.615 56.100 0.077 0.000 1.040 107 R CB 0.794 31.068 30.300 -0.044 0.000 1.152 107 R HN 0.901 nan 8.270 nan 0.000 0.503 108 c N -1.816 116.854 118.600 0.117 0.000 3.171 108 c HA 0.965 5.535 4.570 0.000 0.000 0.308 108 c C -0.591 173.491 174.090 -0.014 0.000 1.334 108 c CA -1.219 55.123 56.329 0.021 0.000 1.473 108 c CB 1.501 44.024 42.510 0.022 0.000 1.866 108 c HN 0.826 nan 8.230 nan 0.000 0.465 109 A N 0.657 123.376 122.820 -0.169 0.000 2.422 109 A HA 0.795 5.115 4.320 0.000 0.000 0.302 109 A C -1.209 176.149 177.584 -0.377 0.000 1.041 109 A CA -0.421 51.429 52.037 -0.312 0.000 0.708 109 A CB 1.316 20.176 19.000 -0.234 0.000 1.257 109 A HN 1.356 nan 8.150 nan 0.000 0.414 110 V N 1.524 121.098 119.914 -0.567 0.000 2.370 110 V HA 0.457 4.577 4.120 0.000 0.000 0.283 110 V C -0.331 175.573 176.094 -0.316 0.000 1.023 110 V CA -0.366 61.654 62.300 -0.468 0.000 0.857 110 V CB 0.754 32.108 31.823 -0.781 0.000 0.985 110 V HN 1.026 nan 8.190 nan 0.000 0.443 111 c N 3.456 121.968 118.600 -0.147 0.000 2.707 111 c HA 0.579 5.150 4.570 0.000 0.000 0.313 111 c C 0.090 174.177 174.090 -0.006 0.000 1.209 111 c CA -1.070 55.215 56.329 -0.073 0.000 1.635 111 c CB 1.436 43.926 42.510 -0.033 0.000 2.206 111 c HN 0.925 nan 8.230 nan 0.000 0.485 112 E N 1.262 121.466 120.200 0.008 0.000 2.167 112 E HA 0.583 4.933 4.350 0.000 0.000 0.284 112 E C -0.402 176.234 176.600 0.060 0.000 1.016 112 E CA -0.081 56.341 56.400 0.037 0.000 0.817 112 E CB 0.855 30.567 29.700 0.021 0.000 1.080 112 E HN 0.864 nan 8.360 nan 0.000 0.397 113 A N 5.168 128.053 122.820 0.108 0.000 2.337 113 A HA 0.507 4.827 4.320 0.000 0.000 0.331 113 A C -1.958 175.738 177.584 0.187 0.000 1.137 113 A CA -1.380 50.730 52.037 0.121 0.000 0.807 113 A CB 1.039 20.106 19.000 0.110 0.000 1.250 113 A HN 0.696 nan 8.150 nan 0.000 0.468 114 P HA 0.184 nan 4.420 nan 0.000 0.231 114 P C 0.293 177.727 177.300 0.223 0.000 1.168 114 P CA 1.331 64.526 63.100 0.158 0.000 0.779 114 P CB 0.425 32.163 31.700 0.063 0.000 0.844 115 A N -0.854 122.005 122.820 0.066 0.000 2.583 115 A HA 0.663 4.983 4.320 0.000 0.000 0.289 115 A C -0.560 176.690 177.584 -0.556 0.000 1.151 115 A CA -0.845 51.019 52.037 -0.287 0.000 0.695 115 A CB 0.692 19.512 19.000 -0.300 0.000 1.290 115 A HN 0.016 nan 8.150 nan 0.000 0.419 116 M N 0.721 119.819 119.600 -0.836 0.000 2.245 116 M HA 0.486 4.966 4.480 0.000 0.000 0.330 116 M C -1.037 175.142 176.300 -0.202 0.000 1.098 116 M CA 0.419 55.376 55.300 -0.572 0.000 1.172 116 M CB 0.540 32.859 32.600 -0.469 0.000 1.467 116 M HN 0.455 nan 8.290 nan 0.000 0.454 117 V N 5.677 125.572 119.914 -0.032 0.000 2.823 117 V HA 0.672 4.793 4.120 0.000 0.000 0.312 117 V C -0.292 175.859 176.094 0.095 0.000 1.072 117 V CA -0.803 61.541 62.300 0.073 0.000 0.937 117 V CB 1.765 33.577 31.823 -0.018 0.000 1.013 117 V HN 1.037 nan 8.190 nan 0.000 0.430 118 M N 2.884 122.522 119.600 0.063 0.000 2.683 118 M HA 0.999 5.480 4.480 0.000 0.000 0.274 118 M C -1.338 174.855 176.300 -0.178 0.000 1.272 118 M CA -0.730 54.531 55.300 -0.066 0.000 0.833 118 M CB 2.389 34.895 32.600 -0.156 0.000 1.708 118 M HN 0.665 nan 8.290 nan 0.000 0.463 119 A N 1.365 124.077 122.820 -0.179 0.000 2.355 119 A HA 0.870 5.190 4.320 0.000 0.000 0.324 119 A C -0.704 176.691 177.584 -0.316 0.000 1.117 119 A CA -0.611 51.270 52.037 -0.260 0.000 0.785 119 A CB 1.563 20.458 19.000 -0.175 0.000 1.254 119 A HN 1.366 nan 8.150 nan 0.000 0.453 120 V N -0.362 119.298 119.914 -0.424 0.000 2.914 120 V HA 0.738 4.858 4.120 0.000 0.000 0.314 120 V C -0.795 174.994 176.094 -0.509 0.000 1.084 120 V CA -0.744 61.345 62.300 -0.352 0.000 0.963 120 V CB 1.804 33.467 31.823 -0.267 0.000 1.025 120 V HN 0.890 nan 8.190 nan 0.000 0.432 121 H N 2.224 121.267 119.070 -0.046 0.000 2.600 121 H HA 0.440 4.996 4.556 0.000 0.000 0.357 121 H C 0.583 175.899 175.328 -0.021 0.000 1.106 121 H CA 0.157 56.198 56.048 -0.011 0.000 1.193 121 H CB 2.463 32.237 29.762 0.020 0.000 1.594 121 H HN 0.903 nan 8.280 nan 0.000 0.526 122 S N 1.667 117.416 115.700 0.082 0.000 2.439 122 S HA -0.087 4.383 4.470 0.000 0.000 0.224 122 S C 0.649 175.274 174.600 0.043 0.000 1.029 122 S CA 0.274 58.494 58.200 0.033 0.000 0.946 122 S CB 0.191 63.391 63.200 -0.000 0.000 0.797 122 S HN 0.751 nan 8.310 nan 0.000 0.504 123 Q N 1.098 120.941 119.800 0.072 0.000 2.503 123 Q HA -0.147 4.193 4.340 0.000 0.000 0.267 123 Q C -0.013 176.003 176.000 0.027 0.000 1.030 123 Q CA 0.944 56.779 55.803 0.053 0.000 1.041 123 Q CB -2.566 26.190 28.738 0.031 0.000 1.406 123 Q HN 0.923 nan 8.270 nan 0.000 0.524 124 T N -3.895 110.670 114.554 0.018 0.000 2.754 124 T HA 0.619 4.969 4.350 0.000 0.000 0.296 124 T C 0.620 175.306 174.700 -0.024 0.000 1.205 124 T CA -0.378 61.717 62.100 -0.009 0.000 1.009 124 T CB 0.674 69.532 68.868 -0.017 0.000 1.368 124 T HN 0.193 nan 8.240 nan 0.000 0.509 125 I N -1.734 118.807 120.570 -0.048 0.000 3.291 125 I HA 0.232 4.402 4.170 0.000 0.000 0.279 125 I C 0.686 176.765 176.117 -0.064 0.000 1.294 125 I CA 0.065 61.326 61.300 -0.066 0.000 1.428 125 I CB -0.902 37.045 38.000 -0.089 0.000 1.070 125 I HN 0.387 nan 8.210 nan 0.000 0.478 126 Q N 1.442 121.212 119.800 -0.050 0.000 2.260 126 Q HA 0.459 4.799 4.340 0.000 0.000 0.242 126 Q C -0.162 175.805 176.000 -0.055 0.000 0.932 126 Q CA -0.530 55.244 55.803 -0.048 0.000 0.891 126 Q CB 2.311 31.027 28.738 -0.037 0.000 1.222 126 Q HN 0.351 nan 8.270 nan 0.000 0.453 127 I N 4.541 125.076 120.570 -0.058 0.000 2.396 127 I HA 0.114 4.284 4.170 0.000 0.000 0.289 127 I C -1.769 174.313 176.117 -0.058 0.000 1.056 127 I CA -1.719 59.542 61.300 -0.065 0.000 1.365 127 I CB 1.089 39.053 38.000 -0.060 0.000 1.407 127 I HN 0.233 nan 8.210 nan 0.000 0.509 128 P HA 0.071 nan 4.420 nan 0.000 0.271 128 P C -1.083 176.166 177.300 -0.085 0.000 1.216 128 P CA -0.299 62.757 63.100 -0.073 0.000 0.771 128 P CB 0.620 32.268 31.700 -0.086 0.000 0.864 129 Q N 1.022 120.777 119.800 -0.075 0.000 2.373 129 Q HA 0.210 4.550 4.340 0.000 0.000 0.255 129 Q C -0.019 175.918 176.000 -0.106 0.000 0.980 129 Q CA -0.313 55.447 55.803 -0.072 0.000 0.882 129 Q CB 0.459 29.165 28.738 -0.053 0.000 1.249 129 Q HN 0.494 nan 8.270 nan 0.000 0.438 130 c N 2.942 121.488 118.600 -0.090 0.000 2.605 130 c HA 0.262 4.832 4.570 0.000 0.000 0.404 130 c C -1.711 172.299 174.090 -0.133 0.000 1.284 130 c CA -1.006 55.248 56.329 -0.125 0.000 2.199 130 c CB -0.520 41.974 42.510 -0.028 0.000 2.647 130 c HN 0.664 nan 8.230 nan 0.000 0.604 131 P HA 0.101 nan 4.420 nan 0.000 0.269 131 P C -0.251 177.075 177.300 0.044 0.000 1.215 131 P CA 0.201 63.154 63.100 -0.245 0.000 0.780 131 P CB 0.223 31.536 31.700 -0.645 0.000 0.898 132 T N 1.856 116.459 114.554 0.081 0.000 2.908 132 T HA 0.302 4.652 4.350 0.000 0.000 0.301 132 T C 1.373 176.228 174.700 0.257 0.000 1.019 132 T CA 1.561 63.739 62.100 0.129 0.000 1.152 132 T CB -0.437 68.477 68.868 0.076 0.000 0.966 132 T HN 0.823 nan 8.240 nan 0.000 0.540 133 G N 2.133 111.045 108.800 0.186 0.000 2.175 133 G HA2 -0.189 3.771 3.960 0.000 0.000 0.244 133 G HA3 -0.189 3.771 3.960 0.000 0.000 0.244 133 G C -0.201 174.737 174.900 0.063 0.000 0.982 133 G CA -0.485 44.681 45.100 0.109 0.000 0.641 133 G HN 0.625 nan 8.290 nan 0.000 0.527 134 W N 0.781 122.052 121.300 -0.048 0.000 2.647 134 W HA 0.797 5.458 4.660 0.000 0.000 0.353 134 W C 0.329 176.814 176.519 -0.056 0.000 1.080 134 W CA -0.546 56.762 57.345 -0.061 0.000 1.208 134 W CB 1.682 31.096 29.460 -0.077 0.000 1.396 134 W HN 0.138 nan 8.180 nan 0.000 0.573 135 S N 0.437 116.236 115.700 0.165 0.000 2.536 135 S HA 0.441 4.911 4.470 0.000 0.000 0.298 135 S C -0.583 174.053 174.600 0.060 0.000 1.083 135 S CA -0.811 57.437 58.200 0.080 0.000 0.995 135 S CB 1.786 65.005 63.200 0.033 0.000 1.058 135 S HN 0.343 nan 8.310 nan 0.000 0.488 136 S N 1.523 117.242 115.700 0.030 0.000 2.528 136 S HA 0.348 4.818 4.470 0.000 0.000 0.277 136 S C 0.744 175.352 174.600 0.012 0.000 1.297 136 S CA -0.578 57.622 58.200 -0.000 0.000 1.052 136 S CB -0.137 63.066 63.200 0.006 0.000 0.917 136 S HN 0.638 nan 8.310 nan 0.000 0.492 137 L N 3.306 124.506 121.223 -0.039 0.000 2.388 137 L HA 0.413 4.753 4.340 0.000 0.000 0.209 137 L C 0.089 177.115 176.870 0.260 0.000 1.061 137 L CA -0.103 54.767 54.840 0.050 0.000 0.834 137 L CB 0.103 42.107 42.059 -0.091 0.000 1.029 137 L HN 0.875 nan 8.230 nan 0.000 0.473 138 W N 0.259 121.579 121.300 0.034 0.000 2.986 138 W HA 0.522 5.182 4.660 0.000 0.000 0.345 138 W C -2.002 174.530 176.519 0.021 0.000 1.191 138 W CA -1.833 55.533 57.345 0.034 0.000 1.170 138 W CB -0.086 29.406 29.460 0.052 0.000 1.438 138 W HN -0.084 nan 8.180 nan 0.000 0.567 139 I N 0.777 121.579 120.570 0.388 0.000 2.846 139 I HA 1.116 5.286 4.170 0.000 0.000 0.307 139 I C 0.176 176.473 176.117 0.300 0.000 1.053 139 I CA -0.581 60.846 61.300 0.213 0.000 1.050 139 I CB 1.725 39.765 38.000 0.066 0.000 1.239 139 I HN 1.162 nan 8.210 nan 0.000 0.439 140 G N 1.718 110.617 108.800 0.164 0.000 2.604 140 G HA2 0.509 4.469 3.960 0.000 0.000 0.242 140 G HA3 0.509 4.469 3.960 0.000 0.000 0.242 140 G C -2.130 172.743 174.900 -0.045 0.000 1.208 140 G CA -0.626 44.589 45.100 0.192 0.000 0.912 140 G HN 0.519 nan 8.290 nan 0.000 0.502 141 Y N 0.504 121.030 120.300 0.377 0.000 2.446 141 Y HA 0.579 5.129 4.550 0.000 0.000 0.345 141 Y C 0.481 176.782 175.900 0.668 0.000 0.984 141 Y CA -0.812 57.553 58.100 0.441 0.000 1.058 141 Y CB 2.434 41.114 38.460 0.367 0.000 1.220 141 Y HN 0.296 nan 8.280 nan 0.000 0.455 142 S N 3.725 119.877 115.700 0.753 0.000 2.465 142 S HA 0.075 4.545 4.470 0.000 0.000 0.307 142 S C -0.772 174.261 174.600 0.722 0.000 1.187 142 S CA -0.137 58.465 58.200 0.671 0.000 1.141 142 S CB -0.753 62.702 63.200 0.425 0.000 1.108 142 S HN 0.406 nan 8.310 nan 0.000 0.525 143 F N 4.761 124.883 119.950 0.286 0.000 2.391 143 F HA 0.407 4.934 4.527 0.000 0.000 0.359 143 F C 0.614 176.329 175.800 -0.142 0.000 1.122 143 F CA -0.967 56.904 58.000 -0.215 0.000 1.120 143 F CB 0.540 39.366 39.000 -0.290 0.000 1.142 143 F HN 0.306 nan 8.300 nan 0.000 0.483 144 V N 6.048 125.718 119.914 -0.406 0.000 2.627 144 V HA 0.131 4.251 4.120 0.000 0.000 0.239 144 V C 0.588 176.318 176.094 -0.606 0.000 1.077 144 V CA 1.422 63.485 62.300 -0.396 0.000 1.103 144 V CB -0.288 31.419 31.823 -0.194 0.000 0.802 144 V HN 0.791 nan 8.190 nan 0.000 0.482 145 M N -0.502 118.706 119.600 -0.653 0.000 3.517 145 M HA 0.599 5.079 4.480 0.000 0.000 0.293 145 M C -1.472 174.578 176.300 -0.416 0.000 1.404 145 M CA -0.791 54.079 55.300 -0.716 0.000 0.837 145 M CB 2.297 34.486 32.600 -0.686 0.000 1.756 145 M HN 0.300 nan 8.290 nan 0.000 0.474 146 H N -1.430 117.458 119.070 -0.303 0.000 2.987 146 H HA 0.735 5.291 4.556 0.000 0.000 0.316 146 H C -2.049 173.215 175.328 -0.106 0.000 1.380 146 H CA -0.307 55.748 56.048 0.012 0.000 1.160 146 H CB 1.664 31.308 29.762 -0.197 0.000 1.865 146 H HN 1.027 nan 8.280 nan 0.000 0.521 147 T N -1.609 113.141 114.554 0.326 0.000 2.894 147 T HA 0.615 4.965 4.350 0.000 0.000 0.309 147 T C -0.446 174.459 174.700 0.341 0.000 1.208 147 T CA -0.233 61.981 62.100 0.190 0.000 1.016 147 T CB 2.687 71.693 68.868 0.230 0.000 1.192 147 T HN 0.710 nan 8.240 nan 0.000 0.491 148 S N 0.011 115.842 115.700 0.218 0.000 4.143 148 S HA 0.760 5.231 4.470 0.000 0.000 0.215 148 S C -0.046 174.639 174.600 0.143 0.000 1.163 148 S CA 0.060 58.418 58.200 0.264 0.000 1.458 148 S CB -0.115 63.318 63.200 0.387 0.000 1.636 148 S HN 1.493 nan 8.310 nan 0.000 0.716 149 A N 0.524 123.416 122.820 0.120 0.000 2.567 149 A HA 0.441 4.761 4.320 0.000 0.000 0.240 149 A C 1.378 178.939 177.584 -0.038 0.000 1.053 149 A CA 0.911 52.935 52.037 -0.021 0.000 0.755 149 A CB -1.478 17.337 19.000 -0.308 0.000 0.978 149 A HN 2.057 nan 8.150 nan 0.000 0.507 150 G N 1.205 110.009 108.800 0.008 0.000 2.187 150 G HA2 0.077 4.037 3.960 0.000 0.000 0.261 150 G HA3 0.077 4.037 3.960 0.000 0.000 0.261 150 G C 1.138 176.054 174.900 0.027 0.000 1.000 150 G CA 1.244 46.356 45.100 0.020 0.000 0.718 150 G HN 2.726 nan 8.290 nan 0.000 0.519 151 A N -2.272 120.578 122.820 0.049 0.000 2.847 151 A HA -0.170 4.150 4.320 0.000 0.000 0.263 151 A C 0.761 178.354 177.584 0.015 0.000 1.391 151 A CA 2.313 54.391 52.037 0.068 0.000 0.866 151 A CB -1.244 17.800 19.000 0.074 0.000 1.057 151 A HN 0.959 nan 8.150 nan 0.000 0.673 152 E N -0.656 119.542 120.200 -0.003 0.000 2.318 152 E HA 0.658 5.008 4.350 0.000 0.000 0.265 152 E C 0.722 177.256 176.600 -0.110 0.000 1.069 152 E CA 0.811 57.186 56.400 -0.041 0.000 0.893 152 E CB 1.483 31.186 29.700 0.004 0.000 1.076 152 E HN 1.269 nan 8.360 nan 0.000 0.414 153 G N -0.248 108.381 108.800 -0.284 0.000 2.341 153 G HA2 0.440 4.400 3.960 0.000 0.000 0.299 153 G HA3 0.440 4.400 3.960 0.000 0.000 0.299 153 G C -1.056 173.348 174.900 -0.827 0.000 1.274 153 G CA 0.114 44.783 45.100 -0.718 0.000 0.853 153 G HN 0.642 nan 8.290 nan 0.000 0.493 154 S N -2.253 112.722 115.700 -1.208 0.000 2.790 154 S HA 0.965 5.435 4.470 0.000 0.000 0.292 154 S C -0.045 173.908 174.600 -1.079 0.000 1.197 154 S CA 0.255 57.931 58.200 -0.873 0.000 0.851 154 S CB 1.453 64.291 63.200 -0.603 0.000 1.217 154 S HN 2.416 nan 8.310 nan 0.000 0.526 155 G N -0.585 107.826 108.800 -0.649 0.000 2.749 155 G HA2 0.616 4.576 3.960 0.000 0.000 0.300 155 G HA3 0.616 4.576 3.960 0.000 0.000 0.300 155 G C -2.134 172.556 174.900 -0.349 0.000 1.352 155 G CA -0.695 44.056 45.100 -0.582 0.000 0.789 155 G HN 0.595 nan 8.290 nan 0.000 0.509 156 Q N -0.550 119.056 119.800 -0.322 0.000 2.301 156 Q HA 0.677 5.017 4.340 0.000 0.000 0.267 156 Q C -0.185 175.743 176.000 -0.120 0.000 1.035 156 Q CA -0.877 54.826 55.803 -0.166 0.000 0.856 156 Q CB 2.054 30.725 28.738 -0.110 0.000 1.337 156 Q HN 0.832 nan 8.270 nan 0.000 0.450 157 A N 2.301 125.092 122.820 -0.049 0.000 2.362 157 A HA 0.275 4.596 4.320 0.000 0.000 0.276 157 A C 0.915 178.507 177.584 0.013 0.000 1.153 157 A CA -0.295 51.725 52.037 -0.029 0.000 0.813 157 A CB -0.069 18.930 19.000 -0.003 0.000 1.081 157 A HN 0.829 nan 8.150 nan 0.000 0.507 158 L N 2.055 123.275 121.223 -0.005 0.000 2.450 158 L HA -0.169 4.171 4.340 0.000 0.000 0.224 158 L C 2.421 179.398 176.870 0.177 0.000 1.149 158 L CA 1.251 56.124 54.840 0.055 0.000 0.816 158 L CB -0.213 41.806 42.059 -0.067 0.000 0.932 158 L HN 0.846 nan 8.230 nan 0.000 0.449 159 A N -0.903 121.965 122.820 0.080 0.000 2.238 159 A HA 0.076 4.397 4.320 0.000 0.000 0.210 159 A C 1.227 178.832 177.584 0.035 0.000 1.179 159 A CA 0.309 52.372 52.037 0.042 0.000 0.827 159 A CB -0.062 18.943 19.000 0.008 0.000 0.856 159 A HN 0.373 nan 8.150 nan 0.000 0.488 160 S N -0.789 114.953 115.700 0.070 0.000 2.585 160 S HA 0.467 4.937 4.470 0.000 0.000 0.277 160 S C -2.087 172.578 174.600 0.107 0.000 1.241 160 S CA -1.205 57.041 58.200 0.076 0.000 1.041 160 S CB 1.370 64.622 63.200 0.087 0.000 0.987 160 S HN -0.016 nan 8.310 nan 0.000 0.512 161 P HA 0.047 nan 4.420 nan 0.000 0.223 161 P C 1.529 179.033 177.300 0.341 0.000 1.144 161 P CA 1.166 64.348 63.100 0.136 0.000 0.783 161 P CB -0.331 31.426 31.700 0.095 0.000 0.771 162 G N 0.046 109.021 108.800 0.292 0.000 2.470 162 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 162 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 162 G C 1.407 176.513 174.900 0.343 0.000 1.121 162 G CA 0.934 46.230 45.100 0.327 0.000 0.766 162 G HN 0.419 nan 8.290 nan 0.000 0.553 163 S N -1.916 113.968 115.700 0.305 0.000 2.631 163 S HA 0.162 4.632 4.470 0.000 0.000 0.217 163 S C 0.607 175.507 174.600 0.501 0.000 0.958 163 S CA -0.173 58.231 58.200 0.339 0.000 0.920 163 S CB -0.257 63.106 63.200 0.271 0.000 0.776 163 S HN 0.174 nan 8.310 nan 0.000 0.517 164 c N 2.551 121.442 118.600 0.485 0.000 2.647 164 c HA 0.564 5.134 4.570 0.000 0.000 0.273 164 c C -0.249 174.207 174.090 0.610 0.000 1.088 164 c CA -1.128 55.515 56.329 0.524 0.000 1.529 164 c CB -1.301 41.420 42.510 0.352 0.000 1.810 164 c HN 0.623 nan 8.230 nan 0.000 0.422 165 L N 4.904 126.462 121.223 0.559 0.000 2.331 165 L HA 0.303 4.643 4.340 0.000 0.000 0.278 165 L C 1.374 178.505 176.870 0.436 0.000 1.106 165 L CA 0.141 55.238 54.840 0.428 0.000 0.824 165 L CB 1.123 43.378 42.059 0.327 0.000 1.142 165 L HN 0.659 nan 8.230 nan 0.000 0.443 166 E N 1.428 121.767 120.200 0.233 0.000 2.208 166 E HA -0.068 4.282 4.350 0.000 0.000 0.193 166 E C -0.185 176.580 176.600 0.274 0.000 0.988 166 E CA 0.841 57.356 56.400 0.192 0.000 0.828 166 E CB 0.255 29.910 29.700 -0.076 0.000 0.763 166 E HN 0.562 nan 8.360 nan 0.000 0.478 167 E N 0.472 120.802 120.200 0.218 0.000 2.191 167 E HA 0.179 4.529 4.350 0.000 0.000 0.263 167 E C -1.305 175.339 176.600 0.073 0.000 0.881 167 E CA -0.596 55.892 56.400 0.147 0.000 0.757 167 E CB 1.326 31.061 29.700 0.059 0.000 1.147 167 E HN -0.019 nan 8.360 nan 0.000 0.414 168 F N 4.206 123.959 119.950 -0.329 0.000 2.484 168 F HA 0.242 4.769 4.527 0.000 0.000 0.360 168 F C -0.288 175.305 175.800 -0.346 0.000 1.101 168 F CA -0.011 57.616 58.000 -0.622 0.000 1.251 168 F CB 0.448 38.618 39.000 -1.383 0.000 1.132 168 F HN 0.239 nan 8.300 nan 0.000 0.570 169 R N 4.431 124.244 120.500 -1.145 0.000 2.533 169 R HA 0.139 4.479 4.340 0.000 0.000 0.288 169 R C 0.364 176.176 176.300 -0.812 0.000 1.039 169 R CA -0.607 55.052 56.100 -0.735 0.000 0.909 169 R CB 1.525 31.676 30.300 -0.248 0.000 1.195 169 R HN 0.787 nan 8.270 nan 0.000 0.438 170 S N 1.410 116.747 115.700 -0.605 0.000 2.399 170 S HA -0.035 4.435 4.470 0.000 0.000 0.231 170 S C 0.697 175.273 174.600 -0.041 0.000 1.022 170 S CA 1.569 59.619 58.200 -0.251 0.000 0.983 170 S CB 0.209 63.353 63.200 -0.093 0.000 0.803 170 S HN 0.665 nan 8.310 nan 0.000 0.480 171 A N 1.600 124.364 122.820 -0.093 0.000 2.664 171 A HA 0.540 4.860 4.320 0.000 0.000 0.338 171 A C -1.821 175.783 177.584 0.034 0.000 1.280 171 A CA -1.158 50.855 52.037 -0.040 0.000 0.809 171 A CB 0.877 19.789 19.000 -0.146 0.000 1.114 171 A HN 0.332 nan 8.150 nan 0.000 0.479 172 P HA 0.102 nan 4.420 nan 0.000 0.245 172 P C -0.150 177.318 177.300 0.281 0.000 1.206 172 P CA 0.602 63.778 63.100 0.126 0.000 0.781 172 P CB -0.227 31.459 31.700 -0.022 0.000 0.994 173 F N -1.266 118.797 119.950 0.189 0.000 2.629 173 F HA 0.709 5.236 4.527 0.000 0.000 0.316 173 F C -1.137 174.740 175.800 0.129 0.000 1.081 173 F CA -2.172 55.934 58.000 0.176 0.000 0.954 173 F CB 0.899 39.985 39.000 0.142 0.000 1.337 173 F HN -0.315 nan 8.300 nan 0.000 0.474 174 I N 1.140 121.796 120.570 0.143 0.000 2.740 174 I HA 0.418 4.588 4.170 0.000 0.000 0.303 174 I C -1.154 175.057 176.117 0.158 0.000 1.044 174 I CA -0.701 60.455 61.300 -0.240 0.000 1.064 174 I CB 2.043 39.763 38.000 -0.467 0.000 1.249 174 I HN 0.938 nan 8.210 nan 0.000 0.433 175 E N 6.020 126.242 120.200 0.036 0.000 2.175 175 E HA 0.426 4.776 4.350 0.000 0.000 0.278 175 E C -1.720 174.723 176.600 -0.260 0.000 0.969 175 E CA -0.579 55.812 56.400 -0.015 0.000 0.796 175 E CB 1.305 31.179 29.700 0.289 0.000 1.104 175 E HN 0.648 nan 8.360 nan 0.000 0.395 176 c N 3.184 121.542 118.600 -0.404 0.000 2.667 176 c HA 0.587 5.157 4.570 0.000 0.000 0.323 176 c C -0.782 172.940 174.090 -0.613 0.000 1.214 176 c CA -0.660 55.420 56.329 -0.414 0.000 1.721 176 c CB 0.858 43.342 42.510 -0.045 0.000 2.275 176 c HN 0.871 nan 8.230 nan 0.000 0.491 177 H N -0.782 118.220 119.070 -0.113 0.000 2.771 177 H HA 0.459 5.015 4.556 0.000 0.000 0.367 177 H C 1.097 176.288 175.328 -0.228 0.000 1.172 177 H CA -0.062 55.842 56.048 -0.239 0.000 1.186 177 H CB 0.936 30.535 29.762 -0.271 0.000 1.790 177 H HN 0.765 nan 8.280 nan 0.000 0.556 178 G N 0.256 108.958 108.800 -0.164 0.000 2.479 178 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 178 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 178 G C 1.206 175.979 174.900 -0.211 0.000 1.115 178 G CA 0.445 45.392 45.100 -0.255 0.000 0.757 178 G HN 0.561 nan 8.290 nan 0.000 0.560 179 R N -0.143 120.279 120.500 -0.129 0.000 2.152 179 R HA 0.111 4.451 4.340 0.000 0.000 0.232 179 R C 1.877 178.131 176.300 -0.076 0.000 1.117 179 R CA 0.764 56.802 56.100 -0.103 0.000 0.981 179 R CB -0.164 30.091 30.300 -0.075 0.000 0.870 179 R HN 0.443 nan 8.270 nan 0.000 0.451 180 G N 0.776 109.543 108.800 -0.057 0.000 2.143 180 G HA2 -0.224 3.736 3.960 0.000 0.000 0.175 180 G HA3 -0.224 3.736 3.960 0.000 0.000 0.175 180 G C 0.117 175.011 174.900 -0.009 0.000 1.004 180 G CA 0.046 45.121 45.100 -0.041 0.000 0.671 180 G HN 0.421 nan 8.290 nan 0.000 0.512 181 T N -1.849 112.723 114.554 0.031 0.000 2.895 181 T HA 0.739 5.089 4.350 0.000 0.000 0.283 181 T C 0.014 174.718 174.700 0.008 0.000 1.014 181 T CA -0.315 61.823 62.100 0.063 0.000 1.037 181 T CB 2.809 71.778 68.868 0.167 0.000 1.006 181 T HN 0.769 nan 8.240 nan 0.000 0.468 182 c N 2.209 120.767 118.600 -0.070 0.000 2.994 182 c HA 0.952 5.522 4.570 0.000 0.000 0.305 182 c C -0.331 173.626 174.090 -0.223 0.000 1.251 182 c CA -0.678 55.543 56.329 -0.179 0.000 1.478 182 c CB 1.796 44.178 42.510 -0.213 0.000 1.922 182 c HN 1.145 nan 8.230 nan 0.000 0.472 183 N N -0.823 117.712 118.700 -0.276 0.000 3.533 183 N HA 0.336 5.076 4.740 0.000 0.000 0.229 183 N C -2.273 172.929 175.510 -0.514 0.000 1.418 183 N CA -0.586 52.201 53.050 -0.437 0.000 0.880 183 N CB 0.650 38.821 38.487 -0.528 0.000 1.415 183 N HN 0.640 nan 8.380 nan 0.000 0.491 184 Y N 1.032 121.068 120.300 -0.440 0.000 2.328 184 Y HA 0.464 5.014 4.550 0.000 0.000 0.337 184 Y C -0.434 175.195 175.900 -0.452 0.000 1.008 184 Y CA -0.185 57.733 58.100 -0.304 0.000 1.129 184 Y CB 0.862 39.199 38.460 -0.206 0.000 1.185 184 Y HN 0.328 nan 8.280 nan 0.000 0.476 185 Y N 0.118 120.483 120.300 0.108 0.000 2.487 185 Y HA 0.473 5.023 4.550 0.000 0.000 0.337 185 Y C 1.040 176.949 175.900 0.014 0.000 1.076 185 Y CA -0.868 57.275 58.100 0.072 0.000 1.115 185 Y CB 1.752 40.270 38.460 0.096 0.000 1.235 185 Y HN 0.698 nan 8.280 nan 0.000 0.468 186 A N 1.218 124.126 122.820 0.147 0.000 2.131 186 A HA -0.219 4.101 4.320 0.000 0.000 0.220 186 A C 1.491 179.011 177.584 -0.107 0.000 1.158 186 A CA 1.905 53.959 52.037 0.028 0.000 0.665 186 A CB -0.747 18.280 19.000 0.045 0.000 0.795 186 A HN 0.813 nan 8.150 nan 0.000 0.460 187 N N 0.029 118.673 118.700 -0.093 0.000 2.322 187 N HA 0.279 5.019 4.740 0.000 0.000 0.194 187 N C 0.256 175.528 175.510 -0.398 0.000 1.126 187 N CA 0.553 53.404 53.050 -0.333 0.000 0.845 187 N CB -0.441 37.981 38.487 -0.108 0.000 0.976 187 N HN 0.271 nan 8.380 nan 0.000 0.475 188 A N 0.848 123.568 122.820 -0.166 0.000 2.410 188 A HA 0.327 4.647 4.320 0.000 0.000 0.292 188 A C -1.015 176.581 177.584 0.020 0.000 1.232 188 A CA -0.320 51.723 52.037 0.010 0.000 0.893 188 A CB -0.567 18.378 19.000 -0.093 0.000 1.131 188 A HN 0.381 nan 8.150 nan 0.000 0.530 189 Y N 1.750 122.255 120.300 0.341 0.000 2.377 189 Y HA 0.467 5.017 4.550 0.000 0.000 0.339 189 Y C 0.779 176.906 175.900 0.380 0.000 1.011 189 Y CA -0.633 57.603 58.100 0.226 0.000 1.093 189 Y CB 2.279 40.803 38.460 0.107 0.000 1.201 189 Y HN 0.736 nan 8.280 nan 0.000 0.455 190 S N 2.630 118.589 115.700 0.431 0.000 2.454 190 S HA 0.671 5.141 4.470 0.000 0.000 0.306 190 S C -1.221 173.477 174.600 0.164 0.000 1.100 190 S CA -0.731 57.764 58.200 0.490 0.000 1.087 190 S CB 0.713 64.281 63.200 0.613 0.000 1.019 190 S HN 0.448 nan 8.310 nan 0.000 0.480 191 F N 1.769 121.745 119.950 0.044 0.000 2.458 191 F HA 0.667 5.194 4.527 0.000 0.000 0.336 191 F C -0.585 175.126 175.800 -0.148 0.000 1.114 191 F CA -0.644 57.366 58.000 0.016 0.000 0.987 191 F CB 1.340 40.291 39.000 -0.081 0.000 1.130 191 F HN 0.618 nan 8.300 nan 0.000 0.458 192 W N 3.341 124.849 121.300 0.347 0.000 2.882 192 W HA 0.661 5.321 4.660 0.000 0.000 0.345 192 W C -1.183 175.457 176.519 0.202 0.000 1.125 192 W CA -0.948 56.593 57.345 0.327 0.000 1.167 192 W CB 0.867 30.566 29.460 0.398 0.000 1.431 192 W HN 0.162 nan 8.180 nan 0.000 0.543 193 L N 2.885 124.334 121.223 0.377 0.000 2.416 193 L HA 0.442 4.782 4.340 0.000 0.000 0.272 193 L C 0.776 177.780 176.870 0.223 0.000 1.161 193 L CA -0.393 54.569 54.840 0.203 0.000 0.845 193 L CB 0.115 42.230 42.059 0.093 0.000 1.119 193 L HN 0.615 nan 8.230 nan 0.000 0.464 194 A N 2.167 125.077 122.820 0.149 0.000 2.257 194 A HA 0.592 4.912 4.320 0.000 0.000 0.289 194 A C 0.150 177.784 177.584 0.083 0.000 1.095 194 A CA -0.410 51.700 52.037 0.122 0.000 0.836 194 A CB 0.666 19.723 19.000 0.094 0.000 1.111 194 A HN 0.716 nan 8.150 nan 0.000 0.497 195 T N -0.814 113.779 114.554 0.066 0.000 2.845 195 T HA 0.662 5.012 4.350 0.000 0.000 0.288 195 T C -0.341 174.370 174.700 0.020 0.000 0.980 195 T CA -0.165 61.954 62.100 0.033 0.000 1.071 195 T CB 0.209 69.079 68.868 0.003 0.000 0.941 195 T HN 0.389 nan 8.240 nan 0.000 0.487 196 I N 1.635 122.207 120.570 0.004 0.000 2.569 196 I HA 0.344 4.514 4.170 0.000 0.000 0.290 196 I C -0.031 176.078 176.117 -0.013 0.000 1.088 196 I CA -0.898 60.396 61.300 -0.010 0.000 1.047 196 I CB 2.452 40.435 38.000 -0.029 0.000 1.237 196 I HN 0.732 nan 8.210 nan 0.000 0.421 197 E N 5.502 125.696 120.200 -0.011 0.000 2.194 197 E HA 0.167 4.517 4.350 0.000 0.000 0.284 197 E C 1.074 177.671 176.600 -0.005 0.000 1.035 197 E CA -0.363 56.033 56.400 -0.007 0.000 0.836 197 E CB 1.050 30.749 29.700 -0.002 0.000 1.070 197 E HN 0.511 nan 8.360 nan 0.000 0.401 198 R N 2.584 123.084 120.500 0.000 0.000 2.185 198 R HA -0.171 4.169 4.340 0.000 0.000 0.247 198 R C 1.300 177.620 176.300 0.032 0.000 1.159 198 R CA 2.107 58.214 56.100 0.013 0.000 0.988 198 R CB 0.025 30.336 30.300 0.019 0.000 0.871 198 R HN 0.425 nan 8.270 nan 0.000 0.458 199 S N 0.166 115.882 115.700 0.027 0.000 2.481 199 S HA -0.051 4.420 4.470 0.000 0.000 0.231 199 S C 0.615 175.241 174.600 0.044 0.000 0.996 199 S CA 1.056 59.279 58.200 0.038 0.000 0.942 199 S CB 0.106 63.321 63.200 0.025 0.000 0.768 199 S HN 0.504 nan 8.310 nan 0.000 0.520 200 E N 0.215 120.429 120.200 0.023 0.000 2.548 200 E HA 0.277 4.627 4.350 0.000 0.000 0.206 200 E C 1.064 177.647 176.600 -0.027 0.000 1.005 200 E CA -0.222 56.187 56.400 0.014 0.000 0.951 200 E CB 0.037 29.739 29.700 0.004 0.000 1.035 200 E HN 0.440 nan 8.360 nan 0.000 0.470 201 M N -0.011 119.555 119.600 -0.056 0.000 2.080 201 M HA -0.115 4.365 4.480 0.000 0.000 0.260 201 M C 0.687 176.718 176.300 -0.449 0.000 1.068 201 M CA 1.790 56.934 55.300 -0.261 0.000 1.109 201 M CB -0.149 32.264 32.600 -0.312 0.000 1.342 201 M HN 0.114 nan 8.290 nan 0.000 0.405 202 F N 0.674 120.626 119.950 0.003 0.000 2.983 202 F HA 0.318 4.845 4.527 0.000 0.000 0.307 202 F C 0.176 175.978 175.800 0.003 0.000 1.218 202 F CA -0.234 57.767 58.000 0.002 0.000 1.323 202 F CB -0.021 38.979 39.000 0.001 0.000 0.989 202 F HN -0.139 nan 8.300 nan 0.000 0.509 203 K N 0.429 120.875 120.400 0.076 0.000 2.385 203 K HA 0.310 4.630 4.320 0.000 0.000 0.248 203 K C -0.314 176.300 176.600 0.025 0.000 0.955 203 K CA -1.273 55.049 56.287 0.059 0.000 0.816 203 K CB 2.502 35.029 32.500 0.045 0.000 1.250 203 K HN -0.045 nan 8.250 nan 0.000 0.434 204 K N 2.570 122.986 120.400 0.027 0.000 2.511 204 K HA 0.037 4.358 4.320 0.000 0.000 0.280 204 K C -2.258 174.345 176.600 0.006 0.000 1.008 204 K CA -0.831 55.465 56.287 0.015 0.000 1.050 204 K CB 0.175 32.685 32.500 0.017 0.000 0.889 204 K HN 0.176 nan 8.250 nan 0.000 0.484 205 P HA 0.042 nan 4.420 nan 0.000 0.271 205 P C -1.169 176.133 177.300 0.004 0.000 1.216 205 P CA -0.114 62.985 63.100 -0.003 0.000 0.771 205 P CB 0.875 32.572 31.700 -0.006 0.000 0.864 206 T N 4.867 119.425 114.554 0.007 0.000 2.723 206 T HA 0.295 4.645 4.350 0.000 0.000 0.297 206 T C -1.964 172.739 174.700 0.005 0.000 0.925 206 T CA -0.990 61.114 62.100 0.008 0.000 1.030 206 T CB -0.355 68.519 68.868 0.011 0.000 0.905 206 T HN 0.294 nan 8.240 nan 0.000 0.502 207 P HA 0.310 nan 4.420 nan 0.000 0.266 207 P C -0.594 176.699 177.300 -0.011 0.000 1.195 207 P CA -0.154 62.944 63.100 -0.004 0.000 0.768 207 P CB 0.535 32.233 31.700 -0.003 0.000 0.838 208 S N 0.738 116.425 115.700 -0.022 0.000 2.536 208 S HA 0.568 5.039 4.470 0.000 0.000 0.271 208 S C -1.221 173.343 174.600 -0.059 0.000 1.134 208 S CA -0.546 57.627 58.200 -0.045 0.000 0.897 208 S CB 1.060 64.224 63.200 -0.060 0.000 1.094 208 S HN 0.315 nan 8.310 nan 0.000 0.473 209 T N 4.834 119.348 114.554 -0.067 0.000 2.815 209 T HA 0.533 4.883 4.350 0.000 0.000 0.289 209 T C -0.763 173.880 174.700 -0.094 0.000 1.000 209 T CA -0.374 61.688 62.100 -0.064 0.000 0.958 209 T CB 0.452 69.298 68.868 -0.037 0.000 0.944 209 T HN 0.506 nan 8.240 nan 0.000 0.442 210 L N 3.101 124.254 121.223 -0.116 0.000 2.331 210 L HA 0.651 4.991 4.340 0.000 0.000 0.275 210 L C 0.272 177.093 176.870 -0.081 0.000 1.022 210 L CA -1.038 53.712 54.840 -0.150 0.000 0.812 210 L CB 1.544 43.448 42.059 -0.258 0.000 1.257 210 L HN 0.359 nan 8.230 nan 0.000 0.435 211 K N 0.922 121.281 120.400 -0.069 0.000 2.306 211 K HA 0.712 5.033 4.320 0.000 0.000 0.236 211 K C -0.492 176.092 176.600 -0.027 0.000 1.013 211 K CA -1.007 55.259 56.287 -0.035 0.000 0.857 211 K CB 1.780 34.264 32.500 -0.027 0.000 1.214 211 K HN 0.654 nan 8.250 nan 0.000 0.449 212 A N 0.478 123.290 122.820 -0.012 0.000 2.608 212 A HA 0.229 4.550 4.320 0.000 0.000 0.239 212 A C 1.215 178.793 177.584 -0.010 0.000 1.018 212 A CA 1.517 53.550 52.037 -0.007 0.000 0.766 212 A CB -1.234 17.760 19.000 -0.009 0.000 0.928 212 A HN 0.974 nan 8.150 nan 0.000 0.512 213 G N 1.221 110.016 108.800 -0.009 0.000 2.199 213 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 213 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 213 G C 0.532 175.429 174.900 -0.005 0.000 0.982 213 G CA 0.866 45.960 45.100 -0.009 0.000 0.632 213 G HN 1.049 nan 8.290 nan 0.000 0.529 214 E N -0.678 119.516 120.200 -0.009 0.000 2.630 214 E HA 0.372 4.722 4.350 0.000 0.000 0.218 214 E C 1.817 178.428 176.600 0.019 0.000 0.977 214 E CA -0.311 56.103 56.400 0.023 0.000 1.038 214 E CB 0.121 29.805 29.700 -0.026 0.000 1.051 214 E HN 0.305 nan 8.360 nan 0.000 0.487 215 L N 0.708 121.892 121.223 -0.066 0.000 2.062 215 L HA 0.056 4.396 4.340 0.000 0.000 0.202 215 L C 2.226 178.836 176.870 -0.433 0.000 1.079 215 L CA 1.486 56.205 54.840 -0.203 0.000 0.755 215 L CB -0.760 41.215 42.059 -0.141 0.000 0.913 215 L HN 0.034 nan 8.230 nan 0.000 0.445 216 R N -1.058 119.097 120.500 -0.574 0.000 2.133 216 R HA -0.212 4.128 4.340 0.000 0.000 0.247 216 R C 2.012 178.179 176.300 -0.221 0.000 1.151 216 R CA 1.776 57.508 56.100 -0.613 0.000 0.971 216 R CB -0.975 29.119 30.300 -0.343 0.000 0.866 216 R HN 0.356 nan 8.270 nan 0.000 0.447 217 T N -0.557 113.921 114.554 -0.125 0.000 3.163 217 T HA -0.074 4.277 4.350 0.000 0.000 0.260 217 T C 0.353 174.837 174.700 -0.359 0.000 1.156 217 T CA 0.909 62.904 62.100 -0.175 0.000 1.072 217 T CB -0.065 68.691 68.868 -0.187 0.000 0.937 217 T HN 0.384 nan 8.240 nan 0.000 0.528 218 H N -1.043 117.941 119.070 -0.144 0.000 2.785 218 H HA 0.462 5.018 4.556 0.000 0.000 0.268 218 H C -0.336 174.941 175.328 -0.085 0.000 1.153 218 H CA -0.355 55.634 56.048 -0.098 0.000 1.111 218 H CB 0.778 30.485 29.762 -0.092 0.000 1.633 218 H HN 0.178 nan 8.280 nan 0.000 0.576 219 V N 0.839 120.729 119.914 -0.040 0.000 2.483 219 V HA 0.219 4.339 4.120 0.000 0.000 0.295 219 V C 0.540 176.706 176.094 0.121 0.000 1.035 219 V CA -0.927 61.389 62.300 0.027 0.000 0.896 219 V CB 1.878 33.602 31.823 -0.165 0.000 0.986 219 V HN 0.330 nan 8.190 nan 0.000 0.447 220 S N 4.872 120.679 115.700 0.178 0.000 2.558 220 S HA 0.175 4.646 4.470 0.000 0.000 0.291 220 S C 0.153 174.851 174.600 0.164 0.000 1.306 220 S CA -0.254 58.041 58.200 0.159 0.000 1.056 220 S CB 0.110 63.424 63.200 0.190 0.000 0.836 220 S HN 0.597 nan 8.310 nan 0.000 0.504 221 R N 1.804 122.339 120.500 0.058 0.000 2.643 221 R HA 0.645 4.985 4.340 0.000 0.000 0.272 221 R C -0.093 176.227 176.300 0.035 0.000 0.995 221 R CA -0.627 55.444 56.100 -0.049 0.000 1.032 221 R CB 0.422 30.634 30.300 -0.145 0.000 1.126 221 R HN 0.873 nan 8.270 nan 0.000 0.505 222 c N -0.984 117.607 118.600 -0.015 0.000 3.171 222 c HA 0.737 5.307 4.570 0.000 0.000 0.308 222 c C -0.794 173.227 174.090 -0.114 0.000 1.334 222 c CA -0.916 55.352 56.329 -0.102 0.000 1.473 222 c CB 1.903 44.342 42.510 -0.119 0.000 1.866 222 c HN 0.799 nan 8.230 nan 0.000 0.465 223 Q N 0.635 120.312 119.800 -0.204 0.000 2.359 223 Q HA 0.711 5.051 4.340 0.000 0.000 0.274 223 Q C -1.816 174.000 176.000 -0.305 0.000 1.074 223 Q CA -0.449 55.240 55.803 -0.190 0.000 0.810 223 Q CB 2.415 31.064 28.738 -0.149 0.000 1.342 223 Q HN 0.790 nan 8.270 nan 0.000 0.427 224 V N 3.203 122.851 119.914 -0.444 0.000 2.394 224 V HA 0.503 4.623 4.120 0.000 0.000 0.282 224 V C -0.534 175.329 176.094 -0.385 0.000 1.031 224 V CA -0.408 61.537 62.300 -0.591 0.000 0.881 224 V CB 1.044 32.066 31.823 -1.335 0.000 0.982 224 V HN 0.877 nan 8.190 nan 0.000 0.451 225 c N 5.568 124.037 118.600 -0.219 0.000 2.707 225 c HA 0.729 5.299 4.570 0.000 0.000 0.313 225 c C -0.054 174.157 174.090 0.201 0.000 1.209 225 c CA -0.913 55.412 56.329 -0.007 0.000 1.635 225 c CB 1.544 44.069 42.510 0.024 0.000 2.206 225 c HN 0.914 nan 8.230 nan 0.000 0.485 226 M N 2.164 121.888 119.600 0.208 0.000 2.393 226 M HA 0.436 4.916 4.480 0.000 0.000 0.316 226 M C 0.073 176.289 176.300 -0.140 0.000 1.087 226 M CA -0.377 54.969 55.300 0.077 0.000 0.937 226 M CB 1.028 33.607 32.600 -0.034 0.000 1.668 226 M HN 0.662 nan 8.290 nan 0.000 0.438 227 R N 4.861 124.897 120.500 -0.773 0.000 3.688 227 R HA 0.252 4.592 4.340 0.000 0.000 0.194 227 R C -1.272 174.651 176.300 -0.629 0.000 1.677 227 R CA 0.392 55.683 56.100 -1.349 0.000 1.351 227 R CB -0.872 28.324 30.300 -1.838 0.000 1.338 227 R HN 0.753 nan 8.270 nan 0.000 0.731 228 R N 0.908 121.189 120.500 -0.366 0.000 2.594 228 R HA 0.168 4.508 4.340 0.000 0.000 0.265 228 R C -1.005 175.225 176.300 -0.118 0.000 1.070 228 R CA -0.262 55.713 56.100 -0.209 0.000 0.909 228 R CB 1.132 31.343 30.300 -0.148 0.000 1.243 228 R HN 0.506 nan 8.270 nan 0.000 0.455 229 T N 0.000 114.501 114.554 -0.089 0.000 3.816 229 T HA 0.000 4.350 4.350 0.000 0.000 0.228 229 T CA 0.000 62.071 62.100 -0.048 0.000 1.349 229 T CB 0.000 68.851 68.868 -0.029 0.000 0.612 229 T HN 0.000 nan 8.240 nan 0.000 0.658