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 1wni_1_A DATA FIRST_RESID 3 DATA SEQUENCE FPQRYIELAI VVDHGMYKKY NQNSDKIKVR VHQMVNHINE MYRPLNIAIS DATA SEQUENCE LNRLQIWSKK DLITVKSASN VTLESFGNWR ETVLLKQQNN DCAHLLTATN DATA SEQUENCE LNDNTIGLAY KKGMcNPKLS VGLVQDYSPN VFMVAVTMTH ELGHNLGMEH DATA SEQUENCE DDKDKcKCEA CIMSDVISDK PSKLFSDcSK NDYQTFLTKY NPQcILNA 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.834 175.800 0.056 0.000 0.967 3 F CA 0.000 58.049 58.000 0.081 0.000 1.383 3 F CB 0.000 39.105 39.000 0.175 0.000 1.145 4 P HA 0.152 nan 4.420 nan 0.000 0.274 4 P C -1.273 176.089 177.300 0.104 0.000 1.237 4 P CA -0.556 62.612 63.100 0.114 0.000 0.793 4 P CB 0.888 32.635 31.700 0.080 0.000 0.977 5 Q N 1.498 121.323 119.800 0.042 0.000 2.337 5 Q HA 0.310 4.651 4.340 0.001 0.000 0.270 5 Q C -0.144 175.748 176.000 -0.179 0.000 1.002 5 Q CA -0.236 55.513 55.803 -0.089 0.000 0.888 5 Q CB 0.566 29.241 28.738 -0.105 0.000 1.222 5 Q HN 0.288 nan 8.270 nan 0.000 0.400 6 R N 1.832 122.112 120.500 -0.366 0.000 2.837 6 R HA 0.510 4.851 4.340 0.001 0.000 0.271 6 R C -1.372 174.544 176.300 -0.641 0.000 0.993 6 R CA -0.949 54.978 56.100 -0.289 0.000 0.931 6 R CB 1.459 31.744 30.300 -0.025 0.000 1.206 6 R HN 0.708 nan 8.270 nan 0.000 0.474 7 Y N 0.819 121.133 120.300 0.024 0.000 2.386 7 Y HA 0.524 5.075 4.550 0.002 0.000 0.334 7 Y C 0.134 176.030 175.900 -0.007 0.000 1.002 7 Y CA -0.608 57.495 58.100 0.005 0.000 1.068 7 Y CB 1.838 40.307 38.460 0.014 0.000 1.203 7 Y HN 0.311 nan 8.280 nan 0.000 0.443 8 I N 3.652 124.275 120.570 0.088 0.000 2.378 8 I HA 0.306 4.477 4.170 0.001 0.000 0.291 8 I C -0.476 175.671 176.117 0.049 0.000 0.992 8 I CA -0.905 60.418 61.300 0.039 0.000 1.154 8 I CB 1.375 39.340 38.000 -0.057 0.000 1.315 8 I HN 0.478 nan 8.210 nan 0.000 0.448 9 E N 6.396 126.628 120.200 0.053 0.000 2.044 9 E HA 0.311 4.661 4.350 0.001 0.000 0.282 9 E C -0.955 175.666 176.600 0.036 0.000 1.031 9 E CA -0.606 55.821 56.400 0.045 0.000 0.824 9 E CB 1.780 31.506 29.700 0.043 0.000 1.076 9 E HN 0.318 nan 8.360 nan 0.000 0.395 10 L N 2.323 123.561 121.223 0.024 0.000 2.307 10 L HA 0.564 4.905 4.340 0.001 0.000 0.284 10 L C -0.739 176.154 176.870 0.039 0.000 1.023 10 L CA -0.522 54.330 54.840 0.019 0.000 0.810 10 L CB 1.575 43.614 42.059 -0.033 0.000 1.231 10 L HN 0.425 nan 8.230 nan 0.000 0.423 11 A N 6.455 129.321 122.820 0.077 0.000 2.292 11 A HA 0.751 5.071 4.320 0.001 0.000 0.319 11 A C -0.698 176.954 177.584 0.113 0.000 1.206 11 A CA -0.473 51.623 52.037 0.099 0.000 0.835 11 A CB 0.381 19.464 19.000 0.138 0.000 1.164 11 A HN 0.698 nan 8.150 nan 0.000 0.505 12 I N 2.701 123.307 120.570 0.060 0.000 2.436 12 I HA 0.468 4.638 4.170 0.001 0.000 0.289 12 I C -0.657 175.445 176.117 -0.025 0.000 1.010 12 I CA -0.847 60.464 61.300 0.018 0.000 1.098 12 I CB 1.942 39.914 38.000 -0.047 0.000 1.266 12 I HN 0.448 nan 8.210 nan 0.000 0.434 13 V N 7.705 127.560 119.914 -0.099 0.000 2.588 13 V HA 0.588 4.708 4.120 0.001 0.000 0.304 13 V C -0.997 174.817 176.094 -0.466 0.000 1.042 13 V CA -0.315 61.813 62.300 -0.288 0.000 0.877 13 V CB 2.178 33.834 31.823 -0.278 0.000 0.996 13 V HN 0.415 nan 8.190 nan 0.000 0.425 14 V N 6.811 126.450 119.914 -0.458 0.000 2.398 14 V HA 0.447 4.568 4.120 0.001 0.000 0.286 14 V C -0.183 175.669 176.094 -0.404 0.000 1.026 14 V CA -0.555 61.541 62.300 -0.341 0.000 0.868 14 V CB 1.637 33.366 31.823 -0.157 0.000 0.982 14 V HN 1.103 nan 8.190 nan 0.000 0.443 15 D N 2.446 122.671 120.400 -0.292 0.000 2.398 15 D HA 0.025 4.665 4.640 0.001 0.000 0.247 15 D C 1.206 177.631 176.300 0.208 0.000 1.227 15 D CA -0.214 53.775 54.000 -0.020 0.000 0.980 15 D CB 0.459 41.289 40.800 0.050 0.000 1.106 15 D HN 0.589 nan 8.370 nan 0.000 0.493 16 H N 0.048 119.271 119.070 0.256 0.000 2.353 16 H HA -0.101 4.456 4.556 0.001 0.000 0.300 16 H C 1.913 177.371 175.328 0.217 0.000 1.090 16 H CA 1.776 57.966 56.048 0.238 0.000 1.327 16 H CB -0.299 29.577 29.762 0.190 0.000 1.383 16 H HN 0.651 nan 8.280 nan 0.000 0.508 17 G N 0.867 109.753 108.800 0.144 0.000 2.469 17 G HA2 -0.325 3.636 3.960 0.001 0.000 0.219 17 G HA3 -0.325 3.636 3.960 0.001 0.000 0.219 17 G C 1.826 176.745 174.900 0.031 0.000 1.150 17 G CA 0.964 46.093 45.100 0.049 0.000 0.763 17 G HN 0.428 nan 8.290 nan 0.000 0.561 18 M N -1.221 118.428 119.600 0.081 0.000 2.319 18 M HA 0.078 4.559 4.480 0.001 0.000 0.265 18 M C 2.264 178.689 176.300 0.208 0.000 1.068 18 M CA 0.999 56.380 55.300 0.135 0.000 1.118 18 M CB -0.093 32.579 32.600 0.120 0.000 1.395 18 M HN 0.315 nan 8.290 nan 0.000 0.435 19 Y N 1.330 121.633 120.300 0.005 0.000 2.145 19 Y HA -0.231 4.320 4.550 0.001 0.000 0.286 19 Y C 1.836 177.710 175.900 -0.044 0.000 1.145 19 Y CA 1.960 60.056 58.100 -0.006 0.000 1.148 19 Y CB -0.225 38.216 38.460 -0.032 0.000 0.981 19 Y HN 0.191 nan 8.280 nan 0.000 0.507 20 K N 0.208 120.507 120.400 -0.169 0.000 2.097 20 K HA -0.164 4.157 4.320 0.001 0.000 0.205 20 K C 2.162 178.646 176.600 -0.193 0.000 1.050 20 K CA 1.397 57.531 56.287 -0.255 0.000 0.938 20 K CB -0.207 32.169 32.500 -0.206 0.000 0.718 20 K HN 0.258 nan 8.250 nan 0.000 0.442 21 K N 1.054 121.369 120.400 -0.142 0.000 2.032 21 K HA -0.178 4.143 4.320 0.001 0.000 0.209 21 K C 0.902 177.279 176.600 -0.371 0.000 1.048 21 K CA 1.484 57.629 56.287 -0.236 0.000 0.927 21 K CB -0.135 32.220 32.500 -0.242 0.000 0.712 21 K HN 0.120 nan 8.250 nan 0.000 0.441 22 Y N 1.544 121.770 120.300 -0.123 0.000 2.506 22 Y HA 0.078 4.628 4.550 0.001 0.000 0.333 22 Y C 0.126 175.925 175.900 -0.168 0.000 1.177 22 Y CA -0.003 58.027 58.100 -0.117 0.000 1.292 22 Y CB -0.575 37.836 38.460 -0.080 0.000 1.124 22 Y HN 0.269 nan 8.280 nan 0.000 0.507 23 N N 2.015 120.628 118.700 -0.145 0.000 2.725 23 N HA -0.284 4.457 4.740 0.001 0.000 0.251 23 N C -0.254 175.106 175.510 -0.251 0.000 1.031 23 N CA 1.134 54.083 53.050 -0.168 0.000 0.720 23 N CB -0.803 37.624 38.487 -0.101 0.000 0.930 23 N HN 0.530 nan 8.380 nan 0.000 0.543 24 Q N -3.312 116.176 119.800 -0.521 0.000 2.461 24 Q HA -0.290 4.051 4.340 0.001 0.000 0.273 24 Q C -0.566 175.185 176.000 -0.414 0.000 1.163 24 Q CA 1.067 56.299 55.803 -0.952 0.000 0.929 24 Q CB -2.351 26.057 28.738 -0.550 0.000 1.334 24 Q HN 0.732 nan 8.270 nan 0.000 0.499 25 N N 0.403 118.988 118.700 -0.192 0.000 2.546 25 N HA 0.227 4.968 4.740 0.001 0.000 0.238 25 N C 0.310 175.865 175.510 0.076 0.000 0.984 25 N CA 0.086 53.131 53.050 -0.008 0.000 0.935 25 N CB 1.015 39.510 38.487 0.013 0.000 1.122 25 N HN 0.097 nan 8.380 nan 0.000 0.510 26 S N 2.362 118.158 115.700 0.159 0.000 2.382 26 S HA -0.119 4.352 4.470 0.001 0.000 0.228 26 S C 1.014 175.660 174.600 0.077 0.000 1.027 26 S CA 0.852 59.149 58.200 0.161 0.000 0.991 26 S CB 0.090 63.392 63.200 0.169 0.000 0.823 26 S HN 0.609 nan 8.310 nan 0.000 0.469 27 D N 1.482 121.920 120.400 0.063 0.000 2.104 27 D HA -0.104 4.537 4.640 0.001 0.000 0.194 27 D C 1.913 178.224 176.300 0.018 0.000 0.994 27 D CA 1.091 55.117 54.000 0.043 0.000 0.830 27 D CB -0.222 40.602 40.800 0.038 0.000 0.959 27 D HN 0.393 nan 8.370 nan 0.000 0.452 28 K N 0.219 120.623 120.400 0.007 0.000 2.097 28 K HA -0.085 4.235 4.320 0.001 0.000 0.206 28 K C 2.382 178.891 176.600 -0.152 0.000 1.049 28 K CA 0.580 56.848 56.287 -0.032 0.000 0.933 28 K CB -0.088 32.431 32.500 0.032 0.000 0.717 28 K HN 0.200 nan 8.250 nan 0.000 0.442 29 I N 1.379 121.857 120.570 -0.153 0.000 2.202 29 I HA -0.283 3.888 4.170 0.001 0.000 0.242 29 I C 2.148 178.175 176.117 -0.150 0.000 1.091 29 I CA 1.369 62.529 61.300 -0.235 0.000 1.368 29 I CB -0.127 37.808 38.000 -0.110 0.000 1.058 29 I HN 0.112 nan 8.210 nan 0.000 0.410 30 K N 0.211 120.581 120.400 -0.050 0.000 2.097 30 K HA -0.138 4.183 4.320 0.001 0.000 0.206 30 K C 2.026 178.674 176.600 0.081 0.000 1.049 30 K CA 1.249 57.544 56.287 0.013 0.000 0.933 30 K CB -0.229 32.340 32.500 0.115 0.000 0.717 30 K HN 0.177 nan 8.250 nan 0.000 0.442 31 V N 1.373 121.316 119.914 0.048 0.000 2.358 31 V HA -0.232 3.889 4.120 0.001 0.000 0.246 31 V C 2.284 178.388 176.094 0.017 0.000 1.047 31 V CA 1.595 63.931 62.300 0.060 0.000 1.035 31 V CB -0.479 31.358 31.823 0.024 0.000 0.658 31 V HN 0.279 nan 8.190 nan 0.000 0.452 32 R N -0.285 120.175 120.500 -0.066 0.000 2.070 32 R HA -0.132 4.209 4.340 0.001 0.000 0.232 32 R C 2.305 178.556 176.300 -0.082 0.000 1.138 32 R CA 1.680 57.725 56.100 -0.091 0.000 0.936 32 R CB -0.722 29.452 30.300 -0.210 0.000 0.839 32 R HN 0.386 nan 8.270 nan 0.000 0.429 33 V N 0.757 120.583 119.914 -0.146 0.000 2.392 33 V HA -0.275 3.846 4.120 0.001 0.000 0.249 33 V C 2.194 178.154 176.094 -0.224 0.000 1.059 33 V CA 1.783 63.964 62.300 -0.198 0.000 1.051 33 V CB -0.715 30.948 31.823 -0.267 0.000 0.658 33 V HN 0.397 nan 8.190 nan 0.000 0.455 34 H N -0.270 118.790 119.070 -0.017 0.000 2.428 34 H HA -0.073 4.484 4.556 0.001 0.000 0.296 34 H C 2.435 177.758 175.328 -0.009 0.000 1.062 34 H CA 1.483 57.525 56.048 -0.010 0.000 1.350 34 H CB 0.003 29.757 29.762 -0.013 0.000 1.403 34 H HN 0.561 nan 8.280 nan 0.000 0.533 35 Q N -0.112 119.744 119.800 0.094 0.000 2.079 35 Q HA -0.088 4.253 4.340 0.001 0.000 0.200 35 Q C 2.412 178.474 176.000 0.104 0.000 0.974 35 Q CA 0.922 56.764 55.803 0.065 0.000 0.840 35 Q CB 0.075 28.873 28.738 0.101 0.000 0.898 35 Q HN 0.383 nan 8.270 nan 0.000 0.430 36 M N -0.125 119.545 119.600 0.117 0.000 2.065 36 M HA -0.198 4.283 4.480 0.001 0.000 0.259 36 M C 2.239 178.597 176.300 0.097 0.000 1.069 36 M CA 1.309 56.686 55.300 0.129 0.000 1.110 36 M CB -0.249 32.366 32.600 0.025 0.000 1.328 36 M HN 0.092 nan 8.290 nan 0.000 0.405 37 V N 0.655 120.591 119.914 0.037 0.000 2.392 37 V HA -0.306 3.815 4.120 0.001 0.000 0.249 37 V C 1.646 177.771 176.094 0.052 0.000 1.059 37 V CA 2.148 64.470 62.300 0.037 0.000 1.051 37 V CB -1.105 30.734 31.823 0.027 0.000 0.658 37 V HN 0.533 nan 8.190 nan 0.000 0.455 38 N N -1.106 117.607 118.700 0.022 0.000 2.084 38 N HA -0.175 4.566 4.740 0.001 0.000 0.190 38 N C 1.938 177.419 175.510 -0.049 0.000 1.030 38 N CA 1.206 54.232 53.050 -0.039 0.000 0.849 38 N CB -0.192 38.227 38.487 -0.114 0.000 1.012 38 N HN 0.520 nan 8.380 nan 0.000 0.423 39 H N 0.613 119.731 119.070 0.079 0.000 2.353 39 H HA -0.056 4.501 4.556 0.001 0.000 0.300 39 H C 2.198 177.574 175.328 0.080 0.000 1.090 39 H CA 1.021 57.133 56.048 0.107 0.000 1.327 39 H CB -0.258 29.588 29.762 0.140 0.000 1.383 39 H HN 0.269 nan 8.280 nan 0.000 0.508 40 I N 0.820 121.503 120.570 0.189 0.000 2.142 40 I HA -0.280 3.890 4.170 0.001 0.000 0.240 40 I C 2.414 178.658 176.117 0.212 0.000 1.078 40 I CA 0.983 62.388 61.300 0.176 0.000 1.343 40 I CB -0.260 37.828 38.000 0.148 0.000 1.046 40 I HN 0.191 nan 8.210 nan 0.000 0.405 41 N N 0.527 119.317 118.700 0.151 0.000 2.149 41 N HA -0.244 4.496 4.740 0.001 0.000 0.188 41 N C 1.811 177.393 175.510 0.120 0.000 1.019 41 N CA 1.350 54.481 53.050 0.134 0.000 0.857 41 N CB -0.223 38.312 38.487 0.081 0.000 0.997 41 N HN 0.462 nan 8.380 nan 0.000 0.426 42 E N 0.561 120.818 120.200 0.095 0.000 2.077 42 E HA -0.135 4.215 4.350 0.001 0.000 0.193 42 E C 1.809 178.448 176.600 0.065 0.000 0.989 42 E CA 0.915 57.361 56.400 0.077 0.000 0.800 42 E CB 0.033 29.782 29.700 0.082 0.000 0.746 42 E HN 0.333 nan 8.360 nan 0.000 0.452 43 M N -0.660 118.965 119.600 0.042 0.000 2.319 43 M HA -0.096 4.385 4.480 0.001 0.000 0.265 43 M C 1.140 177.375 176.300 -0.109 0.000 1.068 43 M CA 0.901 56.142 55.300 -0.098 0.000 1.118 43 M CB 0.114 32.568 32.600 -0.244 0.000 1.395 43 M HN 0.122 nan 8.290 nan 0.000 0.435 44 Y N -0.612 119.750 120.300 0.104 0.000 2.466 44 Y HA 0.105 4.656 4.550 0.001 0.000 0.272 44 Y C 2.243 178.150 175.900 0.012 0.000 1.169 44 Y CA 0.355 58.498 58.100 0.072 0.000 1.285 44 Y CB -0.353 38.097 38.460 -0.017 0.000 1.078 44 Y HN 0.145 nan 8.280 nan 0.000 0.523 45 R N 0.929 121.511 120.500 0.137 0.000 2.091 45 R HA -0.143 4.198 4.340 0.001 0.000 0.238 45 R C -0.883 175.476 176.300 0.098 0.000 1.136 45 R CA 1.684 57.842 56.100 0.097 0.000 0.959 45 R CB -1.059 29.287 30.300 0.076 0.000 0.856 45 R HN 0.173 nan 8.270 nan 0.000 0.437 46 P HA -0.069 nan 4.420 nan 0.000 0.226 46 P C 0.371 177.770 177.300 0.164 0.000 1.153 46 P CA 0.856 64.038 63.100 0.137 0.000 0.777 46 P CB 0.179 31.965 31.700 0.143 0.000 0.794 47 L N -1.875 119.374 121.223 0.043 0.000 2.607 47 L HA 0.222 4.563 4.340 0.001 0.000 0.228 47 L C 0.559 177.438 176.870 0.015 0.000 1.123 47 L CA 0.517 55.264 54.840 -0.156 0.000 0.890 47 L CB -1.276 40.454 42.059 -0.548 0.000 1.103 47 L HN 0.032 nan 8.230 nan 0.000 0.468 48 N N 0.073 118.818 118.700 0.075 0.000 2.776 48 N HA -0.192 4.549 4.740 0.001 0.000 0.249 48 N C -0.337 175.142 175.510 -0.053 0.000 1.111 48 N CA -0.056 53.026 53.050 0.053 0.000 0.711 48 N CB -0.591 37.975 38.487 0.132 0.000 1.065 48 N HN 0.218 nan 8.380 nan 0.000 0.556 49 I N 0.977 121.503 120.570 -0.074 0.000 2.378 49 I HA 0.506 4.677 4.170 0.001 0.000 0.291 49 I C 0.438 176.483 176.117 -0.120 0.000 0.992 49 I CA -0.681 60.517 61.300 -0.169 0.000 1.154 49 I CB 1.740 39.564 38.000 -0.293 0.000 1.315 49 I HN 0.077 nan 8.210 nan 0.000 0.448 50 A N 7.548 130.265 122.820 -0.172 0.000 2.249 50 A HA 0.694 5.015 4.320 0.001 0.000 0.314 50 A C -0.635 176.948 177.584 -0.002 0.000 1.290 50 A CA -0.371 51.641 52.037 -0.042 0.000 0.893 50 A CB 0.187 19.201 19.000 0.024 0.000 1.165 50 A HN 0.589 nan 8.150 nan 0.000 0.530 51 I N 2.824 123.397 120.570 0.005 0.000 2.315 51 I HA 0.304 4.475 4.170 0.001 0.000 0.291 51 I C 0.657 176.796 176.117 0.038 0.000 1.006 51 I CA 0.566 61.862 61.300 -0.006 0.000 1.265 51 I CB 1.838 39.818 38.000 -0.033 0.000 1.387 51 I HN 0.615 nan 8.210 nan 0.000 0.475 52 S N 6.943 122.671 115.700 0.047 0.000 2.478 52 S HA 0.539 5.010 4.470 0.001 0.000 0.312 52 S C -0.613 174.012 174.600 0.041 0.000 1.094 52 S CA -0.854 57.379 58.200 0.055 0.000 1.081 52 S CB 1.309 64.550 63.200 0.068 0.000 1.007 52 S HN 0.460 nan 8.310 nan 0.000 0.475 53 L N 4.537 125.788 121.223 0.046 0.000 2.454 53 L HA 0.301 4.642 4.340 0.001 0.000 0.284 53 L C 1.400 178.299 176.870 0.048 0.000 1.139 53 L CA 0.242 55.103 54.840 0.035 0.000 0.911 53 L CB -0.452 41.628 42.059 0.035 0.000 1.262 53 L HN 0.981 nan 8.230 nan 0.000 0.453 54 N N 4.892 123.617 118.700 0.042 0.000 2.457 54 N HA -0.050 4.691 4.740 0.001 0.000 0.180 54 N C 0.184 175.723 175.510 0.049 0.000 1.050 54 N CA 0.364 53.441 53.050 0.044 0.000 0.906 54 N CB 0.334 38.845 38.487 0.040 0.000 0.968 54 N HN 0.680 nan 8.380 nan 0.000 0.445 55 R N -0.061 120.469 120.500 0.050 0.000 2.736 55 R HA 0.229 4.569 4.340 0.001 0.000 0.250 55 R C -2.237 174.090 176.300 0.044 0.000 1.098 55 R CA -0.540 55.595 56.100 0.057 0.000 0.978 55 R CB 0.570 30.913 30.300 0.073 0.000 1.263 55 R HN 0.105 nan 8.270 nan 0.000 0.460 56 L N 4.183 125.428 121.223 0.037 0.000 2.342 56 L HA 0.441 4.782 4.340 0.001 0.000 0.276 56 L C -0.976 175.909 176.870 0.025 0.000 0.997 56 L CA -0.444 54.398 54.840 0.002 0.000 0.838 56 L CB 1.711 43.748 42.059 -0.035 0.000 1.224 56 L HN 0.690 nan 8.230 nan 0.000 0.416 57 Q N 5.115 124.927 119.800 0.021 0.000 2.325 57 Q HA 0.510 4.851 4.340 0.001 0.000 0.262 57 Q C -1.268 174.700 176.000 -0.054 0.000 0.968 57 Q CA -0.576 55.258 55.803 0.053 0.000 0.877 57 Q CB 1.807 30.646 28.738 0.170 0.000 1.253 57 Q HN 0.649 nan 8.270 nan 0.000 0.448 58 I N 3.480 124.046 120.570 -0.008 0.000 2.330 58 I HA 0.171 4.341 4.170 0.001 0.000 0.289 58 I C -0.585 175.559 176.117 0.046 0.000 1.001 58 I CA -0.729 60.538 61.300 -0.055 0.000 1.193 58 I CB 0.773 38.747 38.000 -0.044 0.000 1.345 58 I HN 0.578 nan 8.210 nan 0.000 0.461 59 W N 6.132 127.378 121.300 -0.090 0.000 1.828 59 W HA 0.103 4.764 4.660 0.001 0.000 0.470 59 W C 1.575 178.029 176.519 -0.109 0.000 0.786 59 W CA -0.709 56.585 57.345 -0.086 0.000 1.816 59 W CB -0.756 28.669 29.460 -0.058 0.000 1.798 59 W HN 0.618 nan 8.180 nan 0.000 0.252 60 S N -0.171 115.454 115.700 -0.126 0.000 2.414 60 S HA -0.141 4.330 4.470 0.001 0.000 0.227 60 S C 1.789 176.405 174.600 0.028 0.000 1.022 60 S CA 0.728 58.650 58.200 -0.463 0.000 0.958 60 S CB 0.212 62.923 63.200 -0.816 0.000 0.797 60 S HN 0.462 nan 8.310 nan 0.000 0.493 61 K N 2.205 122.589 120.400 -0.026 0.000 2.005 61 K HA 0.009 4.330 4.320 0.001 0.000 0.206 61 K C 0.384 176.815 176.600 -0.281 0.000 1.044 61 K CA 1.011 57.257 56.287 -0.068 0.000 0.942 61 K CB 0.065 32.521 32.500 -0.074 0.000 0.727 61 K HN 0.635 nan 8.250 nan 0.000 0.439 62 K N -0.303 119.903 120.400 -0.324 0.000 2.642 62 K HA 0.208 4.529 4.320 0.001 0.000 0.290 62 K C -1.742 174.648 176.600 -0.350 0.000 1.006 62 K CA -0.972 55.022 56.287 -0.489 0.000 0.869 62 K CB 0.847 33.134 32.500 -0.354 0.000 1.499 62 K HN -0.237 nan 8.250 nan 0.000 0.403 63 D N 1.541 121.778 120.400 -0.272 0.000 2.389 63 D HA 0.127 4.767 4.640 0.001 0.000 0.247 63 D C 0.667 176.475 176.300 -0.821 0.000 1.128 63 D CA -0.055 53.753 54.000 -0.319 0.000 0.884 63 D CB 0.952 41.745 40.800 -0.012 0.000 1.194 63 D HN 0.489 nan 8.370 nan 0.000 0.441 64 L N 2.505 122.640 121.223 -1.813 0.000 2.592 64 L HA 0.229 4.570 4.340 0.001 0.000 0.227 64 L C 0.707 177.142 176.870 -0.725 0.000 1.127 64 L CA 0.122 54.230 54.840 -1.220 0.000 0.884 64 L CB -0.602 40.678 42.059 -1.299 0.000 1.065 64 L HN 0.354 nan 8.230 nan 0.000 0.457 65 I N -5.691 114.558 120.570 -0.535 0.000 3.006 65 I HA 0.398 4.569 4.170 0.001 0.000 0.306 65 I C -0.527 175.557 176.117 -0.055 0.000 1.250 65 I CA -0.631 60.579 61.300 -0.150 0.000 0.996 65 I CB 2.067 40.084 38.000 0.030 0.000 1.261 65 I HN -0.345 nan 8.210 nan 0.000 0.442 66 T N 3.604 118.157 114.554 -0.002 0.000 2.737 66 T HA 0.340 4.691 4.350 0.001 0.000 0.296 66 T C 0.020 174.748 174.700 0.048 0.000 0.922 66 T CA -0.281 61.828 62.100 0.015 0.000 1.079 66 T CB 0.747 69.622 68.868 0.011 0.000 0.892 66 T HN 0.390 nan 8.240 nan 0.000 0.514 67 V N 6.202 126.151 119.914 0.059 0.000 2.405 67 V HA 0.218 4.339 4.120 0.001 0.000 0.264 67 V C 0.600 176.714 176.094 0.033 0.000 1.048 67 V CA -0.184 62.150 62.300 0.055 0.000 0.966 67 V CB 0.031 31.892 31.823 0.064 0.000 1.015 67 V HN 0.716 nan 8.190 nan 0.000 0.477 68 K N 2.848 123.262 120.400 0.025 0.000 2.166 68 K HA 0.441 4.762 4.320 0.001 0.000 0.245 68 K C 1.002 177.604 176.600 0.004 0.000 0.967 68 K CA -0.658 55.639 56.287 0.016 0.000 0.863 68 K CB 1.773 34.284 32.500 0.019 0.000 1.107 68 K HN 0.492 nan 8.250 nan 0.000 0.436 69 S N 0.843 116.544 115.700 0.001 0.000 2.419 69 S HA -0.137 4.333 4.470 0.001 0.000 0.235 69 S C 0.849 175.441 174.600 -0.012 0.000 1.019 69 S CA 0.900 59.095 58.200 -0.008 0.000 0.982 69 S CB -0.096 63.100 63.200 -0.007 0.000 0.789 69 S HN 0.702 nan 8.310 nan 0.000 0.490 70 A N 2.157 124.973 122.820 -0.006 0.000 2.544 70 A HA 0.379 4.700 4.320 0.001 0.000 0.301 70 A C 1.455 179.031 177.584 -0.013 0.000 1.368 70 A CA 0.070 52.102 52.037 -0.007 0.000 1.045 70 A CB -0.144 18.858 19.000 0.002 0.000 1.129 70 A HN 0.412 nan 8.150 nan 0.000 0.540 71 S N 3.039 118.722 115.700 -0.029 0.000 2.392 71 S HA -0.306 4.165 4.470 0.001 0.000 0.232 71 S C 1.396 175.967 174.600 -0.047 0.000 1.041 71 S CA 1.882 60.054 58.200 -0.048 0.000 1.026 71 S CB -0.694 62.466 63.200 -0.067 0.000 0.845 71 S HN 0.856 nan 8.310 nan 0.000 0.465 72 N N 1.836 120.517 118.700 -0.032 0.000 2.396 72 N HA 0.001 4.742 4.740 0.001 0.000 0.180 72 N C 1.398 176.923 175.510 0.024 0.000 1.028 72 N CA 1.075 54.114 53.050 -0.018 0.000 0.893 72 N CB -0.844 37.644 38.487 0.002 0.000 0.967 72 N HN 0.426 nan 8.380 nan 0.000 0.440 73 V N 0.279 120.210 119.914 0.027 0.000 2.407 73 V HA -0.110 4.011 4.120 0.001 0.000 0.245 73 V C 2.102 178.234 176.094 0.064 0.000 1.041 73 V CA 1.823 64.153 62.300 0.050 0.000 1.040 73 V CB -0.940 30.906 31.823 0.039 0.000 0.671 73 V HN 0.346 nan 8.190 nan 0.000 0.455 74 T N 0.849 115.428 114.554 0.042 0.000 2.746 74 T HA -0.169 4.182 4.350 0.001 0.000 0.267 74 T C 1.928 176.684 174.700 0.095 0.000 1.039 74 T CA 1.737 63.871 62.100 0.056 0.000 1.142 74 T CB -0.333 68.539 68.868 0.007 0.000 0.866 74 T HN 0.273 nan 8.240 nan 0.000 0.444 75 L N 1.410 122.655 121.223 0.037 0.000 2.042 75 L HA -0.053 4.288 4.340 0.001 0.000 0.210 75 L C 2.451 179.431 176.870 0.184 0.000 1.076 75 L CA 1.911 56.772 54.840 0.036 0.000 0.749 75 L CB -0.590 41.357 42.059 -0.187 0.000 0.893 75 L HN 0.278 nan 8.230 nan 0.000 0.432 76 E N -1.268 119.048 120.200 0.193 0.000 2.106 76 E HA -0.179 4.172 4.350 0.001 0.000 0.192 76 E C 2.015 178.753 176.600 0.230 0.000 0.984 76 E CA 1.201 57.761 56.400 0.267 0.000 0.806 76 E CB 0.027 29.855 29.700 0.212 0.000 0.750 76 E HN 0.594 nan 8.360 nan 0.000 0.458 77 S N 0.290 116.115 115.700 0.210 0.000 2.368 77 S HA -0.125 4.346 4.470 0.001 0.000 0.224 77 S C 1.481 176.270 174.600 0.314 0.000 1.029 77 S CA 0.901 59.232 58.200 0.217 0.000 0.988 77 S CB -0.384 62.924 63.200 0.180 0.000 0.838 77 S HN 0.363 nan 8.310 nan 0.000 0.462 78 F N 2.749 122.816 119.950 0.194 0.000 2.146 78 F HA 0.037 4.564 4.527 0.001 0.000 0.298 78 F C 2.305 178.308 175.800 0.338 0.000 1.096 78 F CA 1.092 59.252 58.000 0.266 0.000 1.275 78 F CB -1.109 37.978 39.000 0.145 0.000 1.008 78 F HN 0.208 nan 8.300 nan 0.000 0.480 79 G N -0.087 108.841 108.800 0.215 0.000 2.469 79 G HA2 -0.363 3.598 3.960 0.001 0.000 0.219 79 G HA3 -0.363 3.598 3.960 0.001 0.000 0.219 79 G C 1.524 176.462 174.900 0.064 0.000 1.150 79 G CA 1.241 46.420 45.100 0.133 0.000 0.763 79 G HN 0.480 nan 8.290 nan 0.000 0.561 80 N N -0.901 117.870 118.700 0.118 0.000 2.142 80 N HA -0.109 4.632 4.740 0.001 0.000 0.186 80 N C 1.803 177.357 175.510 0.074 0.000 1.023 80 N CA 0.967 54.066 53.050 0.082 0.000 0.852 80 N CB -0.222 38.325 38.487 0.100 0.000 0.998 80 N HN 0.575 nan 8.380 nan 0.000 0.424 81 W N 2.476 123.754 121.300 -0.037 0.000 2.374 81 W HA -0.055 4.606 4.660 0.001 0.000 0.288 81 W C 2.374 178.832 176.519 -0.101 0.000 1.218 81 W CA 0.994 58.319 57.345 -0.034 0.000 1.245 81 W CB -0.020 29.472 29.460 0.054 0.000 1.126 81 W HN -0.094 nan 8.180 nan 0.000 0.545 82 R N 0.663 121.049 120.500 -0.190 0.000 2.062 82 R HA -0.194 4.147 4.340 0.001 0.000 0.231 82 R C 2.275 178.390 176.300 -0.307 0.000 1.136 82 R CA 2.003 57.880 56.100 -0.371 0.000 0.948 82 R CB -0.822 29.310 30.300 -0.280 0.000 0.845 82 R HN 0.331 nan 8.270 nan 0.000 0.430 83 E N -0.677 119.417 120.200 -0.178 0.000 2.058 83 E HA -0.170 4.181 4.350 0.001 0.000 0.194 83 E C 1.517 178.022 176.600 -0.158 0.000 0.997 83 E CA 1.892 58.215 56.400 -0.129 0.000 0.801 83 E CB -0.001 29.656 29.700 -0.070 0.000 0.746 83 E HN 0.292 nan 8.360 nan 0.000 0.450 84 T N -0.534 113.916 114.554 -0.174 0.000 2.857 84 T HA -0.042 4.309 4.350 0.001 0.000 0.266 84 T C 1.590 176.136 174.700 -0.258 0.000 1.048 84 T CA 1.291 63.290 62.100 -0.170 0.000 1.139 84 T CB 0.272 69.082 68.868 -0.098 0.000 0.874 84 T HN 0.041 nan 8.240 nan 0.000 0.455 85 V N -0.335 119.291 119.914 -0.480 0.000 2.948 85 V HA 0.241 4.362 4.120 0.001 0.000 0.234 85 V C 1.983 177.741 176.094 -0.560 0.000 1.205 85 V CA 0.119 62.094 62.300 -0.542 0.000 1.234 85 V CB -0.353 31.027 31.823 -0.738 0.000 1.020 85 V HN 0.210 nan 8.190 nan 0.000 0.491 86 L N 0.441 121.145 121.223 -0.865 0.000 2.017 86 L HA -0.062 4.279 4.340 0.001 0.000 0.208 86 L C 2.113 178.818 176.870 -0.274 0.000 1.073 86 L CA 2.025 56.520 54.840 -0.575 0.000 0.745 86 L CB -0.522 41.155 42.059 -0.636 0.000 0.894 86 L HN 0.230 nan 8.230 nan 0.000 0.432 87 L N -0.701 120.377 121.223 -0.243 0.000 2.456 87 L HA -0.138 4.203 4.340 0.001 0.000 0.224 87 L C 2.231 179.035 176.870 -0.110 0.000 1.148 87 L CA 0.528 55.286 54.840 -0.136 0.000 0.825 87 L CB -0.543 41.449 42.059 -0.112 0.000 0.937 87 L HN 0.254 nan 8.230 nan 0.000 0.450 88 K N -0.030 120.288 120.400 -0.136 0.000 2.243 88 K HA -0.057 4.264 4.320 0.001 0.000 0.201 88 K C 1.882 178.439 176.600 -0.072 0.000 1.051 88 K CA 0.873 57.101 56.287 -0.098 0.000 0.970 88 K CB 0.081 32.515 32.500 -0.109 0.000 0.755 88 K HN 0.532 nan 8.250 nan 0.000 0.465 89 Q N -0.125 119.628 119.800 -0.077 0.000 2.200 89 Q HA 0.048 4.388 4.340 0.001 0.000 0.197 89 Q C 0.697 176.683 176.000 -0.023 0.000 0.953 89 Q CA 0.434 56.213 55.803 -0.041 0.000 0.851 89 Q CB 0.478 29.198 28.738 -0.030 0.000 0.938 89 Q HN 0.115 nan 8.270 nan 0.000 0.488 90 Q N 0.968 120.753 119.800 -0.025 0.000 2.271 90 Q HA 0.280 4.621 4.340 0.001 0.000 0.268 90 Q C -1.654 174.338 176.000 -0.014 0.000 1.021 90 Q CA -0.471 55.328 55.803 -0.007 0.000 0.802 90 Q CB 1.820 30.567 28.738 0.015 0.000 1.282 90 Q HN 0.035 nan 8.270 nan 0.000 0.431 91 N N 2.162 120.857 118.700 -0.009 0.000 2.525 91 N HA 0.328 5.069 4.740 0.001 0.000 0.271 91 N C -1.394 174.121 175.510 0.009 0.000 1.194 91 N CA 0.151 53.197 53.050 -0.007 0.000 0.964 91 N CB 0.669 39.152 38.487 -0.006 0.000 1.126 91 N HN 0.726 nan 8.380 nan 0.000 0.452 92 N N -0.251 118.458 118.700 0.015 0.000 2.710 92 N HA 0.312 5.052 4.740 0.001 0.000 0.257 92 N C -1.211 174.323 175.510 0.040 0.000 1.327 92 N CA -0.724 52.346 53.050 0.033 0.000 0.861 92 N CB 1.034 39.550 38.487 0.048 0.000 1.532 92 N HN 0.253 nan 8.380 nan 0.000 0.499 93 D N -0.673 119.758 120.400 0.051 0.000 2.333 93 D HA 0.135 4.775 4.640 0.001 0.000 0.208 93 D C -0.207 176.141 176.300 0.080 0.000 0.984 93 D CA 0.624 54.661 54.000 0.061 0.000 0.873 93 D CB 0.072 40.910 40.800 0.063 0.000 0.935 93 D HN 0.500 nan 8.370 nan 0.000 0.521 94 C N -0.025 119.329 119.300 0.091 0.000 3.241 94 C HA 0.722 5.183 4.460 0.001 0.000 0.348 94 C C -1.716 173.384 174.990 0.183 0.000 1.180 94 C CA -0.511 58.591 59.018 0.141 0.000 1.273 94 C CB 1.072 28.885 27.740 0.122 0.000 1.620 94 C HN 0.211 nan 8.230 nan 0.000 0.510 95 A N 3.826 126.823 122.820 0.295 0.000 2.398 95 A HA 0.821 5.142 4.320 0.001 0.000 0.301 95 A C -1.296 176.649 177.584 0.602 0.000 1.041 95 A CA -0.303 51.968 52.037 0.391 0.000 0.711 95 A CB 0.944 20.154 19.000 0.350 0.000 1.240 95 A HN 0.964 nan 8.150 nan 0.000 0.420 96 H N 1.812 121.024 119.070 0.236 0.000 2.538 96 H HA 0.418 4.975 4.556 0.001 0.000 0.353 96 H C -1.202 174.020 175.328 -0.176 0.000 1.109 96 H CA -0.601 55.490 56.048 0.071 0.000 1.192 96 H CB 2.003 31.771 29.762 0.010 0.000 1.555 96 H HN 0.552 nan 8.280 nan 0.000 0.518 97 L N 4.899 125.809 121.223 -0.521 0.000 2.275 97 L HA 0.303 4.644 4.340 0.001 0.000 0.288 97 L C -0.761 175.866 176.870 -0.405 0.000 1.046 97 L CA -0.654 53.719 54.840 -0.778 0.000 0.805 97 L CB 0.727 42.016 42.059 -1.284 0.000 1.193 97 L HN 0.453 nan 8.230 nan 0.000 0.426 98 L N 4.488 125.522 121.223 -0.315 0.000 2.272 98 L HA 0.370 4.711 4.340 0.001 0.000 0.289 98 L C 0.013 176.776 176.870 -0.179 0.000 1.032 98 L CA 0.038 54.768 54.840 -0.183 0.000 0.810 98 L CB 1.765 43.743 42.059 -0.135 0.000 1.205 98 L HN 0.569 nan 8.230 nan 0.000 0.422 99 T N 1.986 116.468 114.554 -0.120 0.000 2.908 99 T HA 0.565 4.916 4.350 0.001 0.000 0.290 99 T C 0.520 175.210 174.700 -0.015 0.000 1.034 99 T CA -0.017 62.036 62.100 -0.078 0.000 1.010 99 T CB 1.855 70.667 68.868 -0.092 0.000 1.068 99 T HN 0.614 nan 8.240 nan 0.000 0.481 100 A N 2.643 125.468 122.820 0.009 0.000 2.275 100 A HA 0.335 4.655 4.320 0.001 0.000 0.212 100 A C 1.051 178.640 177.584 0.008 0.000 1.201 100 A CA -0.013 52.036 52.037 0.021 0.000 0.843 100 A CB -0.304 18.709 19.000 0.022 0.000 0.873 100 A HN 0.754 nan 8.150 nan 0.000 0.492 101 T N 2.011 116.566 114.554 0.002 0.000 2.870 101 T HA 0.058 4.409 4.350 0.001 0.000 0.300 101 T C 0.200 174.896 174.700 -0.007 0.000 0.989 101 T CA -0.203 61.897 62.100 -0.001 0.000 1.139 101 T CB 0.178 69.046 68.868 -0.001 0.000 0.920 101 T HN 0.328 nan 8.240 nan 0.000 0.537 102 N N 3.854 122.550 118.700 -0.006 0.000 2.416 102 N HA 0.121 4.862 4.740 0.001 0.000 0.265 102 N C -0.281 175.217 175.510 -0.020 0.000 1.195 102 N CA -0.002 53.041 53.050 -0.011 0.000 0.943 102 N CB 0.362 38.843 38.487 -0.010 0.000 1.115 102 N HN 0.481 nan 8.380 nan 0.000 0.481 103 L N 2.422 123.626 121.223 -0.031 0.000 2.399 103 L HA 0.252 4.592 4.340 0.001 0.000 0.266 103 L C 0.780 177.627 176.870 -0.038 0.000 1.114 103 L CA -0.925 53.893 54.840 -0.038 0.000 0.804 103 L CB 0.485 42.511 42.059 -0.053 0.000 1.146 103 L HN 0.362 nan 8.230 nan 0.000 0.451 104 N N 1.543 120.224 118.700 -0.032 0.000 2.441 104 N HA -0.034 4.707 4.740 0.001 0.000 0.251 104 N C -0.166 175.322 175.510 -0.037 0.000 1.242 104 N CA 0.243 53.276 53.050 -0.029 0.000 0.898 104 N CB 0.123 38.597 38.487 -0.021 0.000 1.100 104 N HN 0.543 nan 8.380 nan 0.000 0.443 105 D N 1.051 121.430 120.400 -0.034 0.000 2.723 105 D HA -0.203 4.438 4.640 0.001 0.000 0.236 105 D C -0.600 175.667 176.300 -0.055 0.000 1.138 105 D CA 0.380 54.357 54.000 -0.039 0.000 0.676 105 D CB -1.244 39.536 40.800 -0.033 0.000 1.069 105 D HN 0.677 nan 8.370 nan 0.000 0.430 106 N N -1.889 116.774 118.700 -0.062 0.000 2.725 106 N HA -0.183 4.557 4.740 0.001 0.000 0.249 106 N C -0.453 174.985 175.510 -0.119 0.000 1.103 106 N CA 1.465 54.463 53.050 -0.087 0.000 0.707 106 N CB -1.764 36.673 38.487 -0.083 0.000 1.043 106 N HN 0.343 nan 8.380 nan 0.000 0.553 107 T N 1.141 115.631 114.554 -0.107 0.000 2.817 107 T HA 0.487 4.838 4.350 0.001 0.000 0.293 107 T C 1.864 176.473 174.700 -0.151 0.000 0.964 107 T CA -0.543 61.483 62.100 -0.123 0.000 1.085 107 T CB 1.042 69.857 68.868 -0.087 0.000 0.921 107 T HN 0.328 nan 8.240 nan 0.000 0.502 108 I N -0.310 120.134 120.570 -0.211 0.000 4.154 108 I HA 0.597 4.768 4.170 0.001 0.000 0.334 108 I C 0.717 176.738 176.117 -0.161 0.000 1.371 108 I CA -0.560 60.598 61.300 -0.238 0.000 1.110 108 I CB 0.499 38.183 38.000 -0.526 0.000 1.085 108 I HN 0.633 nan 8.210 nan 0.000 0.398 109 G N 1.635 110.351 108.800 -0.141 0.000 2.667 109 G HA2 0.606 4.566 3.960 0.001 0.000 0.294 109 G HA3 0.606 4.566 3.960 0.001 0.000 0.294 109 G C -2.338 172.515 174.900 -0.078 0.000 1.467 109 G CA -0.498 44.544 45.100 -0.097 0.000 0.852 109 G HN 0.051 nan 8.290 nan 0.000 0.521 110 L N 0.431 121.602 121.223 -0.087 0.000 2.506 110 L HA 0.959 5.299 4.340 0.001 0.000 0.257 110 L C -0.566 176.208 176.870 -0.159 0.000 0.964 110 L CA -0.108 54.670 54.840 -0.104 0.000 0.836 110 L CB 2.006 43.978 42.059 -0.145 0.000 1.384 110 L HN 1.739 nan 8.230 nan 0.000 0.410 111 A N 2.193 124.922 122.820 -0.152 0.000 2.610 111 A HA 0.702 5.023 4.320 0.001 0.000 0.291 111 A C -2.167 175.302 177.584 -0.192 0.000 1.086 111 A CA -0.476 51.445 52.037 -0.193 0.000 0.677 111 A CB 0.927 19.928 19.000 0.001 0.000 1.278 111 A HN 0.482 nan 8.150 nan 0.000 0.414 112 Y N 1.189 121.489 120.300 -0.001 0.000 2.365 112 Y HA 0.444 4.994 4.550 0.001 0.000 0.340 112 Y C 0.823 176.703 175.900 -0.035 0.000 1.016 112 Y CA -0.220 57.868 58.100 -0.019 0.000 1.196 112 Y CB 0.964 39.426 38.460 0.003 0.000 1.167 112 Y HN 0.670 nan 8.280 nan 0.000 0.509 113 K N 3.383 123.839 120.400 0.094 0.000 2.451 113 K HA 0.003 4.324 4.320 0.001 0.000 0.280 113 K C 0.360 176.925 176.600 -0.058 0.000 1.020 113 K CA 0.256 56.531 56.287 -0.021 0.000 1.008 113 K CB 0.169 32.626 32.500 -0.072 0.000 0.917 113 K HN 0.620 nan 8.250 nan 0.000 0.478 114 K N 1.556 121.830 120.400 -0.209 0.000 3.020 114 K HA -0.238 4.083 4.320 0.001 0.000 0.266 114 K C 0.774 177.348 176.600 -0.042 0.000 1.067 114 K CA 0.749 56.865 56.287 -0.286 0.000 0.780 114 K CB -1.787 30.554 32.500 -0.264 0.000 1.220 114 K HN 0.888 nan 8.250 nan 0.000 0.483 115 G N 0.548 109.354 108.800 0.010 0.000 2.920 115 G HA2 -0.028 3.933 3.960 0.001 0.000 0.208 115 G HA3 -0.028 3.933 3.960 0.001 0.000 0.208 115 G C 0.463 175.440 174.900 0.129 0.000 1.159 115 G CA -0.146 45.010 45.100 0.094 0.000 0.784 115 G HN 0.223 nan 8.290 nan 0.000 0.535 116 M N 0.516 120.199 119.600 0.139 0.000 2.290 116 M HA 0.188 4.668 4.480 0.001 0.000 0.356 116 M C 1.048 177.466 176.300 0.196 0.000 1.448 116 M CA 0.025 55.438 55.300 0.188 0.000 0.993 116 M CB -0.683 32.072 32.600 0.259 0.000 1.934 116 M HN 0.262 nan 8.290 nan 0.000 0.461 117 c N 1.270 119.953 118.600 0.138 0.000 5.851 117 c HA -0.196 4.375 4.570 0.001 0.000 0.284 117 c C 0.839 174.976 174.090 0.079 0.000 2.047 117 c CA 0.396 56.787 56.329 0.104 0.000 1.805 117 c CB -2.546 40.027 42.510 0.105 0.000 2.836 117 c HN 0.990 nan 8.230 nan 0.000 0.468 118 N N 2.040 120.790 118.700 0.083 0.000 2.483 118 N HA 0.129 4.870 4.740 0.001 0.000 0.264 118 N C -1.332 174.199 175.510 0.036 0.000 1.197 118 N CA -0.576 52.505 53.050 0.051 0.000 0.927 118 N CB 1.420 39.930 38.487 0.039 0.000 1.065 118 N HN 0.247 nan 8.380 nan 0.000 0.461 119 P HA -0.096 nan 4.420 nan 0.000 0.220 119 P C 0.980 178.273 177.300 -0.012 0.000 1.148 119 P CA 1.109 64.205 63.100 -0.006 0.000 0.803 119 P CB 0.403 32.093 31.700 -0.017 0.000 0.782 120 K N -0.667 119.725 120.400 -0.013 0.000 2.287 120 K HA 0.169 4.490 4.320 0.001 0.000 0.199 120 K C 1.728 178.333 176.600 0.008 0.000 1.061 120 K CA 0.597 56.874 56.287 -0.015 0.000 0.976 120 K CB -0.223 32.248 32.500 -0.048 0.000 0.898 120 K HN 0.152 nan 8.250 nan 0.000 0.492 121 L N 0.613 121.820 121.223 -0.027 0.000 2.375 121 L HA 0.139 4.480 4.340 0.001 0.000 0.215 121 L C 1.299 178.305 176.870 0.228 0.000 1.108 121 L CA 0.114 54.953 54.840 -0.001 0.000 0.830 121 L CB 0.017 41.980 42.059 -0.160 0.000 0.959 121 L HN -0.083 nan 8.230 nan 0.000 0.457 122 S N 0.850 116.646 115.700 0.159 0.000 4.120 122 S HA 0.277 4.748 4.470 0.001 0.000 0.215 122 S C -0.312 174.421 174.600 0.222 0.000 1.347 122 S CA -0.090 58.218 58.200 0.181 0.000 0.889 122 S CB -0.643 62.638 63.200 0.135 0.000 1.585 122 S HN 0.051 nan 8.310 nan 0.000 0.447 123 V N 1.857 121.938 119.914 0.277 0.000 3.049 123 V HA 0.910 5.031 4.120 0.001 0.000 0.309 123 V C 0.321 176.424 176.094 0.014 0.000 1.148 123 V CA -0.262 62.192 62.300 0.257 0.000 0.990 123 V CB 2.481 34.496 31.823 0.319 0.000 1.039 123 V HN 0.637 nan 8.190 nan 0.000 0.430 124 G N 1.960 110.600 108.800 -0.266 0.000 2.684 124 G HA2 0.717 4.678 3.960 0.001 0.000 0.290 124 G HA3 0.717 4.678 3.960 0.001 0.000 0.290 124 G C -2.364 172.187 174.900 -0.581 0.000 1.425 124 G CA -0.639 44.003 45.100 -0.763 0.000 0.822 124 G HN 0.878 nan 8.290 nan 0.000 0.482 125 L N 0.622 121.588 121.223 -0.428 0.000 2.464 125 L HA 0.846 5.187 4.340 0.001 0.000 0.266 125 L C -1.088 175.683 176.870 -0.165 0.000 0.965 125 L CA -0.906 53.761 54.840 -0.289 0.000 0.833 125 L CB 2.040 43.955 42.059 -0.240 0.000 1.296 125 L HN 0.993 nan 8.230 nan 0.000 0.405 126 V N 4.298 124.145 119.914 -0.112 0.000 2.841 126 V HA 0.563 4.684 4.120 0.001 0.000 0.310 126 V C -1.303 174.774 176.094 -0.028 0.000 1.090 126 V CA -0.342 61.935 62.300 -0.038 0.000 0.930 126 V CB 2.056 33.903 31.823 0.039 0.000 1.014 126 V HN 0.986 nan 8.190 nan 0.000 0.425 127 Q N 2.890 122.698 119.800 0.013 0.000 2.243 127 Q HA 0.305 4.646 4.340 0.001 0.000 0.252 127 Q C -0.797 175.296 176.000 0.156 0.000 0.909 127 Q CA -0.428 55.408 55.803 0.055 0.000 0.922 127 Q CB 1.454 30.220 28.738 0.045 0.000 1.215 127 Q HN 0.929 nan 8.270 nan 0.000 0.427 128 D N 3.147 123.600 120.400 0.088 0.000 2.608 128 D HA -0.015 4.626 4.640 0.001 0.000 0.224 128 D C 0.389 176.715 176.300 0.044 0.000 1.123 128 D CA 0.026 54.058 54.000 0.054 0.000 1.030 128 D CB -0.298 40.550 40.800 0.079 0.000 1.093 128 D HN 0.537 nan 8.370 nan 0.000 0.497 129 Y N 0.362 120.647 120.300 -0.026 0.000 2.523 129 Y HA 0.301 4.852 4.550 0.001 0.000 0.279 129 Y C 0.417 176.301 175.900 -0.028 0.000 1.139 129 Y CA -0.642 57.438 58.100 -0.032 0.000 1.296 129 Y CB -0.045 38.386 38.460 -0.048 0.000 1.045 129 Y HN 0.099 nan 8.280 nan 0.000 0.538 130 S N 1.473 116.729 115.700 -0.740 0.000 2.542 130 S HA 0.420 4.890 4.470 0.001 0.000 0.293 130 S C -1.920 172.525 174.600 -0.259 0.000 1.089 130 S CA -1.690 56.185 58.200 -0.542 0.000 0.961 130 S CB 1.502 64.223 63.200 -0.798 0.000 1.062 130 S HN 0.056 nan 8.310 nan 0.000 0.483 131 P HA -0.030 nan 4.420 nan 0.000 0.223 131 P C -0.045 177.226 177.300 -0.048 0.000 1.151 131 P CA 0.426 63.492 63.100 -0.058 0.000 0.787 131 P CB -0.201 31.472 31.700 -0.044 0.000 0.788 132 N N 0.762 119.407 118.700 -0.092 0.000 2.406 132 N HA 0.034 4.775 4.740 0.001 0.000 0.251 132 N C 1.197 176.656 175.510 -0.085 0.000 1.069 132 N CA -0.006 53.008 53.050 -0.060 0.000 0.947 132 N CB 0.702 39.162 38.487 -0.044 0.000 1.111 132 N HN -0.307 nan 8.380 nan 0.000 0.497 133 V N 4.391 124.289 119.914 -0.027 0.000 2.392 133 V HA -0.250 3.870 4.120 0.001 0.000 0.249 133 V C 1.861 177.892 176.094 -0.104 0.000 1.059 133 V CA 1.512 63.797 62.300 -0.026 0.000 1.051 133 V CB -0.944 30.924 31.823 0.075 0.000 0.658 133 V HN 0.661 nan 8.190 nan 0.000 0.455 134 F N 0.131 119.909 119.950 -0.287 0.000 2.095 134 F HA -0.223 4.305 4.527 0.001 0.000 0.298 134 F C 2.365 177.995 175.800 -0.283 0.000 1.104 134 F CA 1.808 59.502 58.000 -0.510 0.000 1.232 134 F CB -0.253 38.465 39.000 -0.470 0.000 0.987 134 F HN 0.046 nan 8.300 nan 0.000 0.475 135 M N -0.114 119.268 119.600 -0.364 0.000 2.086 135 M HA -0.161 4.320 4.480 0.001 0.000 0.261 135 M C 2.255 178.405 176.300 -0.251 0.000 1.067 135 M CA 1.374 56.478 55.300 -0.326 0.000 1.116 135 M CB -1.568 30.912 32.600 -0.200 0.000 1.348 135 M HN 0.074 nan 8.290 nan 0.000 0.407 136 V N 0.401 120.165 119.914 -0.251 0.000 2.515 136 V HA -0.183 3.938 4.120 0.001 0.000 0.250 136 V C 2.703 178.728 176.094 -0.114 0.000 1.058 136 V CA 1.610 63.840 62.300 -0.117 0.000 1.064 136 V CB -1.520 30.225 31.823 -0.129 0.000 0.675 136 V HN 0.479 nan 8.190 nan 0.000 0.461 137 A N -0.190 122.502 122.820 -0.213 0.000 1.969 137 A HA -0.100 4.221 4.320 0.001 0.000 0.218 137 A C 2.368 179.803 177.584 -0.249 0.000 1.169 137 A CA 1.690 53.618 52.037 -0.182 0.000 0.635 137 A CB -0.501 18.410 19.000 -0.149 0.000 0.810 137 A HN 0.341 nan 8.150 nan 0.000 0.445 138 V N -0.277 119.369 119.914 -0.448 0.000 2.427 138 V HA -0.195 3.926 4.120 0.001 0.000 0.248 138 V C 2.716 178.719 176.094 -0.151 0.000 1.051 138 V CA 2.404 64.473 62.300 -0.386 0.000 1.048 138 V CB -1.087 30.434 31.823 -0.504 0.000 0.666 138 V HN 0.600 nan 8.190 nan 0.000 0.456 139 T N -0.385 114.114 114.554 -0.093 0.000 2.777 139 T HA -0.216 4.135 4.350 0.001 0.000 0.266 139 T C 1.847 176.576 174.700 0.050 0.000 1.040 139 T CA 1.934 64.019 62.100 -0.026 0.000 1.141 139 T CB -0.271 68.600 68.868 0.005 0.000 0.868 139 T HN 0.360 nan 8.240 nan 0.000 0.444 140 M N 0.836 120.461 119.600 0.041 0.000 2.213 140 M HA -0.133 4.347 4.480 0.001 0.000 0.263 140 M C 2.163 178.528 176.300 0.109 0.000 1.062 140 M CA 1.340 56.696 55.300 0.093 0.000 1.105 140 M CB -0.338 32.284 32.600 0.037 0.000 1.385 140 M HN 0.152 nan 8.290 nan 0.000 0.417 141 T N -1.251 113.347 114.554 0.075 0.000 2.777 141 T HA -0.216 4.135 4.350 0.001 0.000 0.266 141 T C 1.475 176.274 174.700 0.165 0.000 1.040 141 T CA 1.841 64.021 62.100 0.132 0.000 1.141 141 T CB -0.500 68.324 68.868 -0.073 0.000 0.868 141 T HN 0.623 nan 8.240 nan 0.000 0.444 142 H N 1.053 120.113 119.070 -0.016 0.000 2.319 142 H HA -0.082 4.475 4.556 0.001 0.000 0.299 142 H C 2.286 177.587 175.328 -0.046 0.000 1.092 142 H CA 1.634 57.655 56.048 -0.044 0.000 1.302 142 H CB 0.167 29.889 29.762 -0.067 0.000 1.373 142 H HN 0.123 nan 8.280 nan 0.000 0.497 143 E N 0.636 121.025 120.200 0.315 0.000 2.110 143 E HA -0.152 4.199 4.350 0.001 0.000 0.193 143 E C 2.517 179.289 176.600 0.286 0.000 0.988 143 E CA 0.612 57.206 56.400 0.324 0.000 0.804 143 E CB -0.380 29.506 29.700 0.311 0.000 0.745 143 E HN 0.552 nan 8.360 nan 0.000 0.458 144 L N 0.377 121.759 121.223 0.265 0.000 2.131 144 L HA -0.098 4.243 4.340 0.001 0.000 0.210 144 L C 2.241 179.161 176.870 0.085 0.000 1.092 144 L CA 1.211 56.142 54.840 0.152 0.000 0.759 144 L CB -0.564 41.526 42.059 0.051 0.000 0.903 144 L HN 0.196 nan 8.230 nan 0.000 0.435 145 G N -1.324 107.534 108.800 0.097 0.000 2.440 145 G HA2 -0.287 3.674 3.960 0.001 0.000 0.218 145 G HA3 -0.287 3.674 3.960 0.001 0.000 0.218 145 G C 1.303 176.105 174.900 -0.163 0.000 1.154 145 G CA 0.507 45.580 45.100 -0.045 0.000 0.767 145 G HN 0.397 nan 8.290 nan 0.000 0.552 146 H N 0.628 119.668 119.070 -0.050 0.000 2.353 146 H HA -0.028 4.529 4.556 0.001 0.000 0.300 146 H C 2.572 177.810 175.328 -0.149 0.000 1.090 146 H CA 1.280 57.267 56.048 -0.101 0.000 1.327 146 H CB -0.525 29.211 29.762 -0.043 0.000 1.383 146 H HN 0.442 nan 8.280 nan 0.000 0.508 147 N N 0.208 118.930 118.700 0.036 0.000 2.205 147 N HA -0.122 4.619 4.740 0.001 0.000 0.186 147 N C 0.585 175.904 175.510 -0.319 0.000 1.015 147 N CA 0.256 53.284 53.050 -0.037 0.000 0.862 147 N CB 0.116 38.646 38.487 0.072 0.000 0.986 147 N HN 0.032 nan 8.380 nan 0.000 0.429 148 L N 0.176 121.158 121.223 -0.403 0.000 2.783 148 L HA 0.255 4.595 4.340 0.001 0.000 0.236 148 L C 1.264 177.529 176.870 -1.007 0.000 1.225 148 L CA 0.291 54.682 54.840 -0.748 0.000 1.026 148 L CB -0.748 41.171 42.059 -0.234 0.000 1.314 148 L HN 0.228 nan 8.230 nan 0.000 0.489 149 G N -0.121 108.171 108.800 -0.846 0.000 2.153 149 G HA2 -0.336 3.625 3.960 0.001 0.000 0.252 149 G HA3 -0.336 3.625 3.960 0.001 0.000 0.252 149 G C 0.490 175.290 174.900 -0.167 0.000 0.994 149 G CA 0.297 45.102 45.100 -0.493 0.000 0.698 149 G HN 0.362 nan 8.290 nan 0.000 0.521 150 M N 0.491 120.017 119.600 -0.123 0.000 2.249 150 M HA 0.452 4.933 4.480 0.001 0.000 0.351 150 M C 0.372 176.684 176.300 0.021 0.000 1.180 150 M CA -0.337 54.923 55.300 -0.067 0.000 1.127 150 M CB 0.944 33.454 32.600 -0.149 0.000 1.546 150 M HN 0.072 nan 8.290 nan 0.000 0.461 151 E N 0.716 120.922 120.200 0.011 0.000 2.254 151 E HA 0.356 4.707 4.350 0.001 0.000 0.258 151 E C -0.814 175.808 176.600 0.036 0.000 1.033 151 E CA -0.518 55.890 56.400 0.014 0.000 0.893 151 E CB 0.722 30.432 29.700 0.017 0.000 1.204 151 E HN 0.595 nan 8.360 nan 0.000 0.425 152 H N -0.072 119.087 119.070 0.150 0.000 2.730 152 H HA 0.086 4.642 4.556 0.001 0.000 0.376 152 H C -0.381 174.988 175.328 0.069 0.000 1.299 152 H CA -0.218 55.898 56.048 0.113 0.000 1.447 152 H CB 0.626 30.473 29.762 0.142 0.000 1.493 152 H HN 0.117 nan 8.280 nan 0.000 0.619 153 D N 0.894 121.422 120.400 0.214 0.000 2.249 153 D HA 0.006 4.647 4.640 0.001 0.000 0.246 153 D C -0.406 175.956 176.300 0.102 0.000 1.114 153 D CA -0.258 53.816 54.000 0.122 0.000 0.854 153 D CB 1.018 41.870 40.800 0.087 0.000 1.132 153 D HN 0.480 nan 8.370 nan 0.000 0.461 154 D N 2.402 122.853 120.400 0.084 0.000 2.558 154 D HA 0.027 4.668 4.640 0.001 0.000 0.221 154 D C 0.909 177.240 176.300 0.051 0.000 1.143 154 D CA -0.240 53.799 54.000 0.065 0.000 1.010 154 D CB 0.182 41.017 40.800 0.059 0.000 1.068 154 D HN 0.165 nan 8.370 nan 0.000 0.511 155 K N 1.168 121.595 120.400 0.044 0.000 2.163 155 K HA -0.251 4.069 4.320 0.001 0.000 0.210 155 K C 1.426 178.044 176.600 0.030 0.000 1.048 155 K CA 1.423 57.730 56.287 0.034 0.000 0.928 155 K CB 0.058 32.572 32.500 0.023 0.000 0.716 155 K HN 0.442 nan 8.250 nan 0.000 0.459 156 D N 1.140 121.557 120.400 0.028 0.000 2.106 156 D HA -0.183 4.457 4.640 0.001 0.000 0.191 156 D C 1.729 178.045 176.300 0.027 0.000 0.997 156 D CA 1.862 55.877 54.000 0.025 0.000 0.834 156 D CB 0.170 40.985 40.800 0.024 0.000 0.956 156 D HN 0.354 nan 8.370 nan 0.000 0.448 157 K N -0.861 119.558 120.400 0.032 0.000 2.354 157 K HA 0.150 4.471 4.320 0.001 0.000 0.194 157 K C 1.753 178.376 176.600 0.038 0.000 1.038 157 K CA 0.292 56.599 56.287 0.033 0.000 1.052 157 K CB -0.146 32.374 32.500 0.034 0.000 0.861 157 K HN 0.034 nan 8.250 nan 0.000 0.535 158 c N 1.413 120.038 118.600 0.042 0.000 2.673 158 c HA 0.273 4.844 4.570 0.001 0.000 0.264 158 c C -0.072 174.043 174.090 0.043 0.000 1.304 158 c CA -0.381 55.977 56.329 0.048 0.000 1.727 158 c CB -0.563 41.981 42.510 0.057 0.000 1.932 158 c HN 0.511 nan 8.230 nan 0.000 0.563 159 K N -0.734 119.687 120.400 0.035 0.000 3.069 159 K HA -0.224 4.097 4.320 0.001 0.000 0.267 159 K C -0.492 176.125 176.600 0.028 0.000 1.082 159 K CA 0.777 57.081 56.287 0.029 0.000 0.782 159 K CB -2.372 30.145 32.500 0.029 0.000 1.230 159 K HN 0.606 nan 8.250 nan 0.000 0.488 160 C N -0.103 119.215 119.300 0.029 0.000 2.535 160 C HA 0.430 4.891 4.460 0.001 0.000 0.319 160 C C 1.606 176.607 174.990 0.019 0.000 1.171 160 C CA -0.658 58.375 59.018 0.024 0.000 1.394 160 C CB 1.486 29.243 27.740 0.029 0.000 1.990 160 C HN 0.384 nan 8.230 nan 0.000 0.466 161 E N 2.487 122.694 120.200 0.012 0.000 2.075 161 E HA 0.119 4.470 4.350 0.001 0.000 0.190 161 E C 1.179 177.780 176.600 0.002 0.000 0.969 161 E CA 1.106 57.510 56.400 0.006 0.000 0.815 161 E CB 0.239 29.941 29.700 0.004 0.000 0.776 161 E HN 0.763 nan 8.360 nan 0.000 0.457 162 A N 0.619 123.438 122.820 -0.001 0.000 2.812 162 A HA 0.298 4.619 4.320 0.001 0.000 0.294 162 A C 0.159 177.731 177.584 -0.020 0.000 1.014 162 A CA -0.499 51.534 52.037 -0.007 0.000 1.024 162 A CB -0.314 18.684 19.000 -0.004 0.000 1.162 162 A HN 0.090 nan 8.150 nan 0.000 0.511 163 C N -0.684 118.605 119.300 -0.018 0.000 2.580 163 C HA 0.248 4.709 4.460 0.001 0.000 0.371 163 C C 2.264 177.207 174.990 -0.078 0.000 1.308 163 C CA -0.146 58.843 59.018 -0.048 0.000 2.428 163 C CB -0.083 27.652 27.740 -0.008 0.000 2.529 163 C HN 0.748 nan 8.230 nan 0.000 0.657 164 I N 1.448 121.894 120.570 -0.207 0.000 2.236 164 I HA -0.237 3.934 4.170 0.001 0.000 0.249 164 I C 1.890 177.968 176.117 -0.064 0.000 1.102 164 I CA 1.662 62.809 61.300 -0.254 0.000 1.365 164 I CB -0.163 37.400 38.000 -0.729 0.000 1.051 164 I HN 0.612 nan 8.210 nan 0.000 0.420 165 M N 0.672 120.238 119.600 -0.057 0.000 2.581 165 M HA 0.097 4.578 4.480 0.001 0.000 0.224 165 M C 0.846 177.242 176.300 0.161 0.000 1.171 165 M CA 0.085 55.339 55.300 -0.078 0.000 0.993 165 M CB -1.486 31.065 32.600 -0.082 0.000 1.685 165 M HN 0.176 nan 8.290 nan 0.000 0.479 166 S N 0.567 116.343 115.700 0.126 0.000 2.549 166 S HA 0.061 4.532 4.470 0.001 0.000 0.283 166 S C 0.747 175.348 174.600 0.002 0.000 1.320 166 S CA -0.302 57.931 58.200 0.055 0.000 1.058 166 S CB 0.558 63.762 63.200 0.007 0.000 0.882 166 S HN 0.469 nan 8.310 nan 0.000 0.498 167 D N 2.038 122.296 120.400 -0.236 0.000 2.149 167 D HA -0.105 4.535 4.640 0.001 0.000 0.198 167 D C 0.222 176.343 176.300 -0.299 0.000 0.990 167 D CA 0.729 54.400 54.000 -0.549 0.000 0.839 167 D CB -0.366 40.126 40.800 -0.513 0.000 0.948 167 D HN 0.377 nan 8.370 nan 0.000 0.460 168 V N 1.128 120.932 119.914 -0.184 0.000 2.435 168 V HA 0.229 4.349 4.120 0.001 0.000 0.290 168 V C 0.127 176.144 176.094 -0.129 0.000 1.030 168 V CA -1.151 61.056 62.300 -0.156 0.000 0.881 168 V CB 1.968 33.725 31.823 -0.111 0.000 0.983 168 V HN 0.186 nan 8.190 nan 0.000 0.445 169 I N 4.611 125.089 120.570 -0.153 0.000 2.533 169 I HA 0.196 4.366 4.170 0.001 0.000 0.284 169 I C 0.959 177.037 176.117 -0.064 0.000 1.109 169 I CA 0.294 61.525 61.300 -0.114 0.000 1.412 169 I CB 0.939 38.856 38.000 -0.138 0.000 1.396 169 I HN 0.881 nan 8.210 nan 0.000 0.543 170 S N 4.004 119.682 115.700 -0.037 0.000 2.600 170 S HA 0.114 4.584 4.470 0.001 0.000 0.265 170 S C 0.573 175.177 174.600 0.006 0.000 1.325 170 S CA -0.533 57.658 58.200 -0.015 0.000 1.002 170 S CB 0.966 64.162 63.200 -0.007 0.000 0.921 170 S HN 0.707 nan 8.310 nan 0.000 0.554 171 D N 0.646 121.051 120.400 0.009 0.000 2.144 171 D HA -0.033 4.607 4.640 0.001 0.000 0.199 171 D C -0.120 176.200 176.300 0.034 0.000 0.984 171 D CA 1.065 55.077 54.000 0.020 0.000 0.834 171 D CB -0.127 40.680 40.800 0.011 0.000 0.955 171 D HN 0.420 nan 8.370 nan 0.000 0.465 172 K N 0.848 121.268 120.400 0.033 0.000 2.753 172 K HA 0.266 4.587 4.320 0.001 0.000 0.185 172 K C -2.627 174.010 176.600 0.063 0.000 1.071 172 K CA -1.448 54.869 56.287 0.050 0.000 0.999 172 K CB 1.277 33.791 32.500 0.024 0.000 1.244 172 K HN 0.007 nan 8.250 nan 0.000 0.594 173 P HA -0.033 nan 4.420 nan 0.000 0.268 173 P C -0.198 177.174 177.300 0.119 0.000 1.205 173 P CA -0.114 63.030 63.100 0.073 0.000 0.771 173 P CB 1.177 32.892 31.700 0.026 0.000 0.858 174 S N 1.553 117.281 115.700 0.046 0.000 2.652 174 S HA 0.284 4.755 4.470 0.001 0.000 0.270 174 S C 0.613 175.231 174.600 0.031 0.000 1.243 174 S CA -0.649 57.569 58.200 0.031 0.000 0.999 174 S CB 0.892 64.087 63.200 -0.008 0.000 0.973 174 S HN 0.499 nan 8.310 nan 0.000 0.544 175 K N 0.890 121.306 120.400 0.027 0.000 2.684 175 K HA 0.452 4.773 4.320 0.001 0.000 0.215 175 K C -0.638 175.868 176.600 -0.157 0.000 1.073 175 K CA -0.353 55.929 56.287 -0.008 0.000 1.197 175 K CB -0.402 32.151 32.500 0.088 0.000 0.955 175 K HN 0.428 nan 8.250 nan 0.000 0.473 176 L N 0.870 121.985 121.223 -0.180 0.000 2.333 176 L HA 0.509 4.850 4.340 0.001 0.000 0.269 176 L C -0.835 175.874 176.870 -0.267 0.000 1.010 176 L CA -0.935 53.800 54.840 -0.174 0.000 0.818 176 L CB 1.215 43.244 42.059 -0.050 0.000 1.306 176 L HN 0.038 nan 8.230 nan 0.000 0.430 177 F N 0.393 120.298 119.950 -0.075 0.000 2.422 177 F HA 0.470 4.998 4.527 0.001 0.000 0.333 177 F C 0.676 176.458 175.800 -0.029 0.000 1.095 177 F CA -0.421 57.527 58.000 -0.086 0.000 1.038 177 F CB 1.867 40.791 39.000 -0.126 0.000 1.156 177 F HN 0.453 nan 8.300 nan 0.000 0.483 178 S N 1.103 116.919 115.700 0.193 0.000 2.632 178 S HA 0.156 4.627 4.470 0.001 0.000 0.267 178 S C 0.770 175.450 174.600 0.133 0.000 1.276 178 S CA -0.755 57.520 58.200 0.125 0.000 0.998 178 S CB 0.891 64.146 63.200 0.091 0.000 0.953 178 S HN 0.617 nan 8.310 nan 0.000 0.547 179 D N 0.783 121.248 120.400 0.108 0.000 2.158 179 D HA -0.109 4.532 4.640 0.001 0.000 0.197 179 D C 1.943 178.308 176.300 0.107 0.000 0.995 179 D CA 1.278 55.344 54.000 0.110 0.000 0.846 179 D CB -0.679 40.171 40.800 0.084 0.000 0.941 179 D HN 0.611 nan 8.370 nan 0.000 0.456 180 c N 0.755 119.411 118.600 0.092 0.000 2.413 180 c HA -0.103 4.467 4.570 0.001 0.000 0.276 180 c C 3.048 177.187 174.090 0.082 0.000 1.248 180 c CA 0.825 57.204 56.329 0.083 0.000 1.742 180 c CB -0.904 41.651 42.510 0.076 0.000 2.017 180 c HN 0.314 nan 8.230 nan 0.000 0.481 181 S N 0.441 116.190 115.700 0.082 0.000 2.402 181 S HA -0.135 4.336 4.470 0.001 0.000 0.229 181 S C 1.783 176.385 174.600 0.002 0.000 1.021 181 S CA 1.126 59.346 58.200 0.032 0.000 0.974 181 S CB -0.221 63.020 63.200 0.069 0.000 0.800 181 S HN 0.677 nan 8.310 nan 0.000 0.484 182 K N 1.515 121.956 120.400 0.069 0.000 2.103 182 K HA 0.067 4.387 4.320 0.001 0.000 0.204 182 K C 1.772 178.535 176.600 0.271 0.000 1.052 182 K CA 0.802 57.192 56.287 0.173 0.000 0.945 182 K CB -0.173 32.522 32.500 0.324 0.000 0.722 182 K HN 0.263 nan 8.250 nan 0.000 0.443 183 N N 1.218 120.030 118.700 0.186 0.000 2.270 183 N HA -0.120 4.620 4.740 0.001 0.000 0.181 183 N C 1.110 176.700 175.510 0.135 0.000 1.016 183 N CA 1.137 54.282 53.050 0.158 0.000 0.870 183 N CB -0.000 38.552 38.487 0.109 0.000 0.979 183 N HN 0.176 nan 8.380 nan 0.000 0.431 184 D N 0.153 120.621 120.400 0.114 0.000 2.097 184 D HA -0.152 4.489 4.640 0.001 0.000 0.197 184 D C 1.766 178.148 176.300 0.136 0.000 0.984 184 D CA 0.754 54.816 54.000 0.102 0.000 0.826 184 D CB -0.471 40.366 40.800 0.061 0.000 0.973 184 D HN 0.285 nan 8.370 nan 0.000 0.460 185 Y N 1.517 121.816 120.300 -0.002 0.000 2.181 185 Y HA -0.191 4.359 4.550 0.001 0.000 0.288 185 Y C 2.328 178.314 175.900 0.144 0.000 1.146 185 Y CA 1.705 59.802 58.100 -0.004 0.000 1.164 185 Y CB -0.422 37.886 38.460 -0.253 0.000 0.982 185 Y HN -0.035 nan 8.280 nan 0.000 0.515 186 Q N -0.796 118.997 119.800 -0.012 0.000 2.084 186 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 186 Q C 1.976 177.972 176.000 -0.006 0.000 0.978 186 Q CA 2.328 58.156 55.803 0.041 0.000 0.844 186 Q CB -0.122 28.749 28.738 0.221 0.000 0.898 186 Q HN 0.480 nan 8.270 nan 0.000 0.426 187 T N 0.327 114.919 114.554 0.063 0.000 2.904 187 T HA -0.115 4.236 4.350 0.001 0.000 0.267 187 T C 1.173 175.971 174.700 0.163 0.000 1.059 187 T CA 0.930 63.089 62.100 0.099 0.000 1.137 187 T CB -0.305 68.638 68.868 0.124 0.000 0.879 187 T HN 0.312 nan 8.240 nan 0.000 0.467 188 F N 1.865 121.808 119.950 -0.012 0.000 2.102 188 F HA 0.028 4.556 4.527 0.001 0.000 0.298 188 F C 1.884 177.703 175.800 0.031 0.000 1.105 188 F CA 0.953 58.961 58.000 0.012 0.000 1.239 188 F CB -0.667 38.293 39.000 -0.066 0.000 0.991 188 F HN 0.041 nan 8.300 nan 0.000 0.474 189 L N -0.494 120.586 121.223 -0.237 0.000 1.989 189 L HA -0.276 4.065 4.340 0.001 0.000 0.211 189 L C 2.405 179.165 176.870 -0.184 0.000 1.071 189 L CA 2.049 56.706 54.840 -0.305 0.000 0.749 189 L CB -1.262 40.617 42.059 -0.300 0.000 0.890 189 L HN 0.150 nan 8.230 nan 0.000 0.431 190 T N -0.695 113.796 114.554 -0.105 0.000 2.635 190 T HA -0.292 4.059 4.350 0.001 0.000 0.267 190 T C 1.941 176.596 174.700 -0.076 0.000 1.040 190 T CA 1.843 63.903 62.100 -0.067 0.000 1.156 190 T CB -0.134 68.715 68.868 -0.031 0.000 0.863 190 T HN 0.235 nan 8.240 nan 0.000 0.430 191 K N -0.869 119.506 120.400 -0.042 0.000 2.186 191 K HA 0.003 4.324 4.320 0.001 0.000 0.202 191 K C 1.583 177.977 176.600 -0.343 0.000 1.052 191 K CA 0.909 57.112 56.287 -0.140 0.000 0.965 191 K CB 0.104 32.575 32.500 -0.048 0.000 0.746 191 K HN 0.396 nan 8.250 nan 0.000 0.457 192 Y N -0.464 119.685 120.300 -0.252 0.000 2.535 192 Y HA 0.183 4.733 4.550 0.001 0.000 0.264 192 Y C 0.234 175.937 175.900 -0.330 0.000 1.087 192 Y CA -0.343 57.580 58.100 -0.296 0.000 1.285 192 Y CB -0.170 38.049 38.460 -0.402 0.000 1.200 192 Y HN 0.061 nan 8.280 nan 0.000 0.514 193 N N 1.220 119.768 118.700 -0.253 0.000 2.666 193 N HA -0.157 4.583 4.740 0.001 0.000 0.274 193 N C -3.009 172.414 175.510 -0.145 0.000 1.043 193 N CA -0.167 52.758 53.050 -0.208 0.000 0.782 193 N CB -0.400 38.015 38.487 -0.120 0.000 0.912 193 N HN 0.029 nan 8.380 nan 0.000 0.556 194 P HA -0.075 nan 4.420 nan 0.000 0.258 194 P C 0.313 177.615 177.300 0.004 0.000 1.187 194 P CA 0.218 63.298 63.100 -0.034 0.000 0.767 194 P CB 0.595 32.323 31.700 0.047 0.000 0.770 195 Q N 1.784 121.592 119.800 0.012 0.000 2.435 195 Q HA -0.086 4.255 4.340 0.001 0.000 0.207 195 Q C 1.721 177.745 176.000 0.040 0.000 0.956 195 Q CA 0.988 56.804 55.803 0.020 0.000 0.917 195 Q CB -0.414 28.330 28.738 0.011 0.000 0.997 195 Q HN 0.655 nan 8.270 nan 0.000 0.497 196 c N -0.594 118.037 118.600 0.051 0.000 2.468 196 c HA 0.117 4.688 4.570 0.001 0.000 0.277 196 c C 2.119 176.257 174.090 0.080 0.000 1.400 196 c CA -0.277 56.087 56.329 0.058 0.000 1.770 196 c CB -1.078 41.466 42.510 0.057 0.000 1.905 196 c HN 0.517 nan 8.230 nan 0.000 0.519 197 I N -1.675 118.953 120.570 0.097 0.000 3.861 197 I HA 0.277 4.448 4.170 0.001 0.000 0.329 197 I C 1.742 177.965 176.117 0.176 0.000 1.321 197 I CA 0.105 61.485 61.300 0.133 0.000 1.126 197 I CB -0.380 37.691 38.000 0.118 0.000 1.018 197 I HN 0.206 nan 8.210 nan 0.000 0.407 198 L N 0.829 122.137 121.223 0.142 0.000 2.095 198 L HA 0.115 4.456 4.340 0.001 0.000 0.204 198 L C 0.845 177.850 176.870 0.224 0.000 1.080 198 L CA 1.004 55.937 54.840 0.155 0.000 0.759 198 L CB -0.252 41.858 42.059 0.085 0.000 0.914 198 L HN 0.407 nan 8.230 nan 0.000 0.439 199 N N -0.634 118.146 118.700 0.134 0.000 2.384 199 N HA 0.482 5.223 4.740 0.001 0.000 0.301 199 N C -0.433 174.958 175.510 -0.199 0.000 1.133 199 N CA -0.199 52.842 53.050 -0.014 0.000 0.853 199 N CB 2.010 40.473 38.487 -0.039 0.000 1.241 199 N HN -0.020 nan 8.380 nan 0.000 0.502 200 A N 0.000 122.437 122.820 -0.638 0.000 2.254 200 A HA 0.000 4.321 4.320 0.001 0.000 0.244 200 A CA 0.000 51.555 52.037 -0.803 0.000 0.836 200 A CB 0.000 18.229 19.000 -1.285 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486