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 3cce_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.198 176.300 -0.170 0.000 1.140 1 M CA 0.000 55.162 55.300 -0.230 0.000 0.988 1 M CB 0.000 32.500 32.600 -0.167 0.000 1.302 2 H N 1.812 120.872 119.070 -0.017 0.000 2.525 2 H HA 0.834 5.390 4.556 -0.000 0.000 0.340 2 H C -0.054 175.285 175.328 0.018 0.000 1.168 2 H CA -0.555 55.521 56.048 0.047 0.000 1.247 2 H CB 1.873 31.725 29.762 0.150 0.000 1.568 2 H HN 0.721 nan 8.280 nan 0.000 0.536 3 A N 3.108 126.048 122.820 0.200 0.000 2.267 3 A HA 0.331 4.651 4.320 -0.000 0.000 0.315 3 A C -0.687 176.963 177.584 0.111 0.000 1.297 3 A CA -0.584 51.510 52.037 0.095 0.000 0.865 3 A CB 0.138 19.165 19.000 0.044 0.000 1.165 3 A HN 0.534 nan 8.150 nan 0.000 0.513 4 L N 3.106 124.382 121.223 0.087 0.000 2.305 4 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 4 L C -0.859 176.054 176.870 0.072 0.000 1.085 4 L CA -0.452 54.441 54.840 0.089 0.000 0.813 4 L CB 1.601 43.689 42.059 0.048 0.000 1.157 4 L HN 0.435 nan 8.230 nan 0.000 0.436 5 V N 3.903 123.865 119.914 0.078 0.000 2.524 5 V HA 0.183 4.302 4.120 -0.000 0.000 0.297 5 V C -0.105 176.040 176.094 0.085 0.000 1.035 5 V CA -0.672 61.672 62.300 0.072 0.000 0.867 5 V CB 1.706 33.553 31.823 0.039 0.000 1.004 5 V HN 0.753 nan 8.190 nan 0.000 0.426 6 Q N 3.657 123.517 119.800 0.099 0.000 2.289 6 Q HA 0.359 4.699 4.340 -0.000 0.000 0.273 6 Q C -0.007 176.049 176.000 0.094 0.000 1.029 6 Q CA 0.248 56.109 55.803 0.096 0.000 0.896 6 Q CB 0.830 29.617 28.738 0.082 0.000 1.182 6 Q HN 0.802 nan 8.270 nan 0.000 0.385 7 L N 3.101 124.378 121.223 0.090 0.000 2.878 7 L HA 0.348 4.688 4.340 -0.000 0.000 0.253 7 L C 0.219 177.141 176.870 0.087 0.000 1.135 7 L CA -0.033 54.847 54.840 0.066 0.000 0.943 7 L CB 0.497 42.538 42.059 -0.029 0.000 1.307 7 L HN 0.522 nan 8.230 nan 0.000 0.545 8 R N 0.221 120.800 120.500 0.132 0.000 2.534 8 R HA 0.498 4.838 4.340 -0.000 0.000 0.301 8 R C 0.135 176.503 176.300 0.112 0.000 0.961 8 R CA -0.519 55.684 56.100 0.171 0.000 0.871 8 R CB 1.948 32.456 30.300 0.346 0.000 1.170 8 R HN -0.020 nan 8.270 nan 0.000 0.446 9 G N 0.731 109.572 108.800 0.068 0.000 2.716 9 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.251 9 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.251 9 G C 0.739 175.601 174.900 -0.064 0.000 1.224 9 G CA -0.281 44.820 45.100 0.001 0.000 0.891 9 G HN 0.851 nan 8.290 nan 0.000 0.561 10 E N -1.273 118.871 120.200 -0.094 0.000 2.158 10 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 10 E C 0.691 177.222 176.600 -0.116 0.000 0.982 10 E CA 0.095 56.413 56.400 -0.136 0.000 0.823 10 E CB -0.178 29.446 29.700 -0.126 0.000 0.766 10 E HN 0.130 nan 8.360 nan 0.000 0.468 11 V N 3.381 123.253 119.914 -0.069 0.000 2.509 11 V HA -0.097 4.023 4.120 -0.000 0.000 0.297 11 V C 0.238 176.312 176.094 -0.032 0.000 1.014 11 V CA 0.570 62.842 62.300 -0.046 0.000 1.127 11 V CB -0.227 31.582 31.823 -0.024 0.000 0.925 11 V HN 0.481 nan 8.190 nan 0.000 0.480 12 N N 1.058 119.737 118.700 -0.034 0.000 2.965 12 N HA -0.206 4.534 4.740 -0.000 0.000 0.232 12 N C 0.102 175.612 175.510 0.001 0.000 0.913 12 N CA 1.377 54.424 53.050 -0.005 0.000 0.981 12 N CB -0.885 37.623 38.487 0.036 0.000 1.077 12 N HN 0.787 nan 8.380 nan 0.000 0.589 13 M N 2.242 121.783 119.600 -0.099 0.000 2.228 13 M HA 0.059 4.539 4.480 -0.000 0.000 0.351 13 M C 0.560 176.803 176.300 -0.095 0.000 1.233 13 M CA 0.075 55.227 55.300 -0.248 0.000 1.129 13 M CB 0.451 32.766 32.600 -0.475 0.000 1.604 13 M HN 0.053 nan 8.290 nan 0.000 0.457 14 H N 3.450 122.409 119.070 -0.185 0.000 2.972 14 H HA -0.039 4.517 4.556 -0.000 0.000 0.343 14 H C 0.870 176.126 175.328 -0.121 0.000 1.054 14 H CA 0.458 56.448 56.048 -0.096 0.000 1.412 14 H CB 0.805 30.549 29.762 -0.032 0.000 1.385 14 H HN 0.833 nan 8.280 nan 0.000 0.600 15 T N 2.148 116.680 114.554 -0.036 0.000 2.684 15 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 15 T C 1.556 176.239 174.700 -0.030 0.000 1.036 15 T CA 1.706 63.776 62.100 -0.051 0.000 1.148 15 T CB -0.242 68.589 68.868 -0.060 0.000 0.863 15 T HN 0.742 nan 8.240 nan 0.000 0.436 16 D N 1.054 121.458 120.400 0.007 0.000 2.263 16 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 16 D C 1.868 178.164 176.300 -0.007 0.000 0.971 16 D CA 0.694 54.697 54.000 0.005 0.000 0.867 16 D CB -0.627 40.188 40.800 0.025 0.000 0.929 16 D HN 0.424 nan 8.370 nan 0.000 0.492 17 I N -0.165 120.402 120.570 -0.005 0.000 2.400 17 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 17 I C 2.726 178.783 176.117 -0.101 0.000 1.109 17 I CA 0.607 61.882 61.300 -0.042 0.000 1.425 17 I CB -0.308 37.658 38.000 -0.057 0.000 1.094 17 I HN 0.031 nan 8.210 nan 0.000 0.425 18 Q N 0.911 120.631 119.800 -0.133 0.000 2.119 18 Q HA -0.230 4.110 4.340 -0.000 0.000 0.201 18 Q C 1.573 177.502 176.000 -0.118 0.000 0.972 18 Q CA 1.593 57.305 55.803 -0.150 0.000 0.847 18 Q CB 0.144 28.791 28.738 -0.151 0.000 0.903 18 Q HN 0.403 nan 8.270 nan 0.000 0.433 19 D N -0.506 119.843 120.400 -0.085 0.000 2.144 19 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 19 D C 1.716 177.973 176.300 -0.072 0.000 0.978 19 D CA 1.497 55.454 54.000 -0.070 0.000 0.833 19 D CB -0.183 40.589 40.800 -0.046 0.000 0.961 19 D HN 0.248 nan 8.370 nan 0.000 0.470 20 T N 1.034 115.550 114.554 -0.063 0.000 2.777 20 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 20 T C 2.191 176.853 174.700 -0.064 0.000 1.040 20 T CA 0.409 62.477 62.100 -0.054 0.000 1.141 20 T CB -0.198 68.647 68.868 -0.039 0.000 0.868 20 T HN 0.134 nan 8.240 nan 0.000 0.444 21 L N 0.685 121.857 121.223 -0.085 0.000 2.079 21 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 21 L C 2.672 179.437 176.870 -0.175 0.000 1.081 21 L CA 1.509 56.288 54.840 -0.101 0.000 0.752 21 L CB -0.519 41.474 42.059 -0.110 0.000 0.896 21 L HN 0.385 nan 8.230 nan 0.000 0.433 22 E N -0.486 119.574 120.200 -0.234 0.000 2.152 22 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 22 E C 2.276 178.774 176.600 -0.170 0.000 0.983 22 E CA 0.920 57.087 56.400 -0.389 0.000 0.818 22 E CB -0.014 29.515 29.700 -0.286 0.000 0.758 22 E HN 0.489 nan 8.360 nan 0.000 0.467 23 M N 0.265 119.817 119.600 -0.080 0.000 2.319 23 M HA -0.067 4.413 4.480 -0.000 0.000 0.265 23 M C 1.433 177.742 176.300 0.015 0.000 1.068 23 M CA 0.978 56.265 55.300 -0.021 0.000 1.118 23 M CB 0.133 32.714 32.600 -0.031 0.000 1.395 23 M HN 0.082 nan 8.290 nan 0.000 0.435 24 L N 0.624 121.850 121.223 0.006 0.000 2.688 24 L HA 0.088 4.428 4.340 -0.000 0.000 0.234 24 L C 0.193 177.093 176.870 0.050 0.000 1.192 24 L CA -0.230 54.649 54.840 0.065 0.000 0.984 24 L CB -0.644 41.452 42.059 0.060 0.000 1.232 24 L HN 0.409 nan 8.230 nan 0.000 0.465 25 N N 1.131 119.853 118.700 0.037 0.000 2.708 25 N HA -0.222 4.518 4.740 -0.000 0.000 0.251 25 N C 0.037 175.619 175.510 0.120 0.000 1.123 25 N CA 1.213 54.327 53.050 0.106 0.000 0.739 25 N CB -1.026 37.542 38.487 0.135 0.000 1.113 25 N HN 0.554 nan 8.380 nan 0.000 0.561 26 I N -1.516 119.031 120.570 -0.039 0.000 2.362 26 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 26 I C 0.452 176.471 176.117 -0.162 0.000 0.994 26 I CA -0.510 60.818 61.300 0.046 0.000 1.158 26 I CB 1.102 39.140 38.000 0.064 0.000 1.315 26 I HN -0.074 nan 8.210 nan 0.000 0.451 27 H N 4.900 124.041 119.070 0.118 0.000 3.046 27 H HA 0.410 4.966 4.556 -0.000 0.000 0.262 27 H C -0.443 174.756 175.328 -0.214 0.000 1.044 27 H CA -0.072 55.974 56.048 -0.004 0.000 1.209 27 H CB 0.385 30.191 29.762 0.072 0.000 1.507 27 H HN 0.594 nan 8.280 nan 0.000 0.507 28 H N -0.754 118.151 119.070 -0.276 0.000 2.894 28 H HA 0.309 4.865 4.556 -0.000 0.000 0.368 28 H C -0.444 174.730 175.328 -0.256 0.000 1.181 28 H CA -1.200 54.609 56.048 -0.399 0.000 1.146 28 H CB 2.311 31.606 29.762 -0.778 0.000 1.839 28 H HN -0.146 nan 8.280 nan 0.000 0.557 29 V N 2.205 122.116 119.914 -0.004 0.000 2.740 29 V HA -0.139 3.981 4.120 -0.000 0.000 0.303 29 V C 0.607 176.761 176.094 0.100 0.000 1.054 29 V CA 0.462 62.791 62.300 0.048 0.000 1.106 29 V CB 0.315 32.168 31.823 0.050 0.000 0.957 29 V HN 0.919 nan 8.190 nan 0.000 0.486 30 N N 0.963 119.744 118.700 0.136 0.000 2.936 30 N HA -0.180 4.560 4.740 -0.000 0.000 0.236 30 N C 0.165 175.825 175.510 0.250 0.000 0.930 30 N CA 1.162 54.313 53.050 0.169 0.000 0.966 30 N CB -1.457 37.114 38.487 0.140 0.000 1.090 30 N HN 0.894 nan 8.380 nan 0.000 0.592 31 H N -0.471 118.642 119.070 0.071 0.000 2.582 31 H HA 0.419 4.975 4.556 -0.000 0.000 0.345 31 H C 0.088 175.446 175.328 0.049 0.000 1.104 31 H CA -0.054 56.030 56.048 0.060 0.000 1.390 31 H CB 1.468 31.287 29.762 0.095 0.000 1.461 31 H HN 0.262 nan 8.280 nan 0.000 0.551 32 C N 3.210 122.563 119.300 0.089 0.000 2.561 32 C HA 0.564 5.024 4.460 -0.000 0.000 0.319 32 C C 0.131 175.139 174.990 0.030 0.000 1.198 32 C CA -0.107 58.943 59.018 0.053 0.000 1.665 32 C CB 1.531 29.283 27.740 0.021 0.000 2.258 32 C HN 0.858 nan 8.230 nan 0.000 0.493 33 T N 3.859 118.432 114.554 0.032 0.000 2.883 33 T HA 0.631 4.981 4.350 -0.000 0.000 0.296 33 T C -1.590 173.108 174.700 -0.003 0.000 1.117 33 T CA -0.477 61.632 62.100 0.015 0.000 1.006 33 T CB 1.055 69.943 68.868 0.033 0.000 1.191 33 T HN 0.674 nan 8.240 nan 0.000 0.508 34 L N 3.267 124.471 121.223 -0.031 0.000 2.294 34 L HA 0.730 5.070 4.340 -0.000 0.000 0.283 34 L C -0.366 176.429 176.870 -0.125 0.000 1.015 34 L CA -1.106 53.699 54.840 -0.058 0.000 0.831 34 L CB 1.529 43.549 42.059 -0.064 0.000 1.217 34 L HN 0.359 nan 8.230 nan 0.000 0.420 35 V N 5.808 125.632 119.914 -0.150 0.000 2.448 35 V HA 0.592 4.712 4.120 -0.000 0.000 0.295 35 V C -2.329 173.550 176.094 -0.360 0.000 1.025 35 V CA -2.100 59.993 62.300 -0.346 0.000 0.859 35 V CB 2.446 34.109 31.823 -0.268 0.000 0.988 35 V HN 0.465 nan 8.190 nan 0.000 0.431 36 P HA 0.209 nan 4.420 nan 0.000 0.270 36 P C -0.918 176.251 177.300 -0.217 0.000 1.223 36 P CA 0.008 62.916 63.100 -0.321 0.000 0.785 36 P CB 0.376 31.907 31.700 -0.282 0.000 0.923 37 E N 0.764 120.877 120.200 -0.145 0.000 2.136 37 E HA 0.211 4.561 4.350 -0.000 0.000 0.246 37 E C -0.445 176.159 176.600 0.007 0.000 1.017 37 E CA -0.173 56.179 56.400 -0.080 0.000 0.883 37 E CB 0.097 29.692 29.700 -0.176 0.000 1.199 37 E HN 0.379 nan 8.360 nan 0.000 0.447 38 T N 0.508 115.119 114.554 0.095 0.000 2.940 38 T HA 0.105 4.455 4.350 -0.000 0.000 0.288 38 T C 0.728 175.483 174.700 0.091 0.000 1.045 38 T CA -0.835 61.328 62.100 0.104 0.000 1.018 38 T CB 1.464 70.436 68.868 0.173 0.000 1.151 38 T HN 0.170 nan 8.240 nan 0.000 0.529 39 D N 0.973 121.405 120.400 0.054 0.000 2.123 39 D HA -0.087 4.553 4.640 -0.000 0.000 0.196 39 D C 2.165 178.477 176.300 0.020 0.000 0.992 39 D CA 1.405 55.425 54.000 0.034 0.000 0.833 39 D CB -0.359 40.452 40.800 0.018 0.000 0.954 39 D HN 0.575 nan 8.370 nan 0.000 0.455 40 A N 0.049 122.868 122.820 -0.002 0.000 1.855 40 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 40 A C 2.118 179.647 177.584 -0.091 0.000 1.191 40 A CA 1.019 53.011 52.037 -0.075 0.000 0.613 40 A CB -1.198 17.714 19.000 -0.146 0.000 0.829 40 A HN 0.266 nan 8.150 nan 0.000 0.442 41 Y N -0.645 119.646 120.300 -0.014 0.000 2.403 41 Y HA -0.135 4.415 4.550 -0.000 0.000 0.291 41 Y C 2.633 178.518 175.900 -0.025 0.000 1.143 41 Y CA 1.517 59.605 58.100 -0.020 0.000 1.257 41 Y CB -0.049 38.401 38.460 -0.016 0.000 0.984 41 Y HN 0.290 nan 8.280 nan 0.000 0.550 42 R N -0.255 120.320 120.500 0.125 0.000 2.075 42 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 42 R C 2.523 178.834 176.300 0.019 0.000 1.114 42 R CA 1.107 57.251 56.100 0.074 0.000 0.972 42 R CB -0.617 29.728 30.300 0.074 0.000 0.869 42 R HN 0.367 nan 8.270 nan 0.000 0.437 43 G N 0.748 109.552 108.800 0.006 0.000 2.422 43 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 43 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 43 G C 1.421 176.304 174.900 -0.029 0.000 1.146 43 G CA 0.803 45.895 45.100 -0.014 0.000 0.769 43 G HN 0.209 nan 8.290 nan 0.000 0.547 44 M N 0.643 120.224 119.600 -0.032 0.000 2.067 44 M HA -0.074 4.406 4.480 -0.000 0.000 0.260 44 M C 2.850 179.118 176.300 -0.054 0.000 1.069 44 M CA 1.722 57.001 55.300 -0.036 0.000 1.117 44 M CB -0.659 31.924 32.600 -0.027 0.000 1.334 44 M HN 0.222 nan 8.290 nan 0.000 0.407 45 V N -1.587 118.276 119.914 -0.085 0.000 2.913 45 V HA -0.055 4.065 4.120 -0.000 0.000 0.260 45 V C 2.182 178.108 176.094 -0.281 0.000 1.098 45 V CA 1.597 63.751 62.300 -0.243 0.000 1.121 45 V CB -1.519 30.048 31.823 -0.428 0.000 0.714 45 V HN 0.370 nan 8.190 nan 0.000 0.487 46 A N 0.224 122.958 122.820 -0.144 0.000 1.970 46 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 46 A C 2.360 179.921 177.584 -0.039 0.000 1.170 46 A CA 1.529 53.520 52.037 -0.077 0.000 0.645 46 A CB -0.446 18.538 19.000 -0.027 0.000 0.816 46 A HN 0.564 nan 8.150 nan 0.000 0.447 47 K N -0.300 120.081 120.400 -0.032 0.000 2.217 47 K HA 0.024 4.344 4.320 -0.000 0.000 0.202 47 K C 1.139 177.764 176.600 0.042 0.000 1.051 47 K CA 1.089 57.376 56.287 0.000 0.000 0.952 47 K CB 0.019 32.517 32.500 -0.004 0.000 0.736 47 K HN 0.252 nan 8.250 nan 0.000 0.453 48 V N 1.781 121.707 119.914 0.019 0.000 3.608 48 V HA -0.116 4.004 4.120 -0.000 0.000 0.269 48 V C 1.868 178.019 176.094 0.094 0.000 1.245 48 V CA 0.507 62.857 62.300 0.084 0.000 1.138 48 V CB -0.401 31.430 31.823 0.014 0.000 0.841 48 V HN 0.452 nan 8.190 nan 0.000 0.451 49 N N 1.771 120.484 118.700 0.021 0.000 2.112 49 N HA -0.288 4.452 4.740 -0.000 0.000 0.200 49 N C 1.244 176.774 175.510 0.033 0.000 1.011 49 N CA 2.398 55.490 53.050 0.070 0.000 0.891 49 N CB -0.068 38.459 38.487 0.066 0.000 1.060 49 N HN 0.543 nan 8.380 nan 0.000 0.478 50 D N -1.218 119.106 120.400 -0.127 0.000 2.363 50 D HA -0.069 4.571 4.640 -0.000 0.000 0.220 50 D C 0.374 176.313 176.300 -0.603 0.000 0.994 50 D CA 0.553 54.311 54.000 -0.404 0.000 0.890 50 D CB -0.104 40.324 40.800 -0.620 0.000 0.906 50 D HN 0.414 nan 8.370 nan 0.000 0.530 51 F N 0.333 120.285 119.950 0.005 0.000 2.735 51 F HA 0.255 4.782 4.527 -0.000 0.000 0.308 51 F C 0.307 176.117 175.800 0.016 0.000 1.112 51 F CA -0.403 57.597 58.000 -0.001 0.000 1.235 51 F CB 1.076 40.069 39.000 -0.011 0.000 1.027 51 F HN -0.300 nan 8.300 nan 0.000 0.528 52 V N -0.203 119.803 119.914 0.154 0.000 3.181 52 V HA 0.889 5.009 4.120 -0.000 0.000 0.307 52 V C -1.469 174.737 176.094 0.188 0.000 1.310 52 V CA -0.958 61.436 62.300 0.157 0.000 1.067 52 V CB 2.288 34.203 31.823 0.153 0.000 1.081 52 V HN -0.053 nan 8.190 nan 0.000 0.453 53 A N 2.299 125.229 122.820 0.184 0.000 2.381 53 A HA 0.959 5.279 4.320 -0.000 0.000 0.299 53 A C -1.226 176.448 177.584 0.150 0.000 1.049 53 A CA -0.353 51.763 52.037 0.133 0.000 0.715 53 A CB 1.164 20.128 19.000 -0.060 0.000 1.222 53 A HN 1.568 nan 8.150 nan 0.000 0.428 54 F N 0.195 120.098 119.950 -0.078 0.000 2.662 54 F HA 0.954 5.481 4.527 0.000 0.000 0.312 54 F C 0.050 175.765 175.800 -0.142 0.000 1.113 54 F CA -0.366 57.561 58.000 -0.122 0.000 0.951 54 F CB 1.441 40.370 39.000 -0.117 0.000 1.344 54 F HN 1.374 nan 8.300 nan 0.000 0.462 55 G N 0.586 109.363 108.800 -0.038 0.000 2.340 55 G HA2 0.290 4.250 3.960 -0.000 0.000 0.300 55 G HA3 0.290 4.250 3.960 -0.000 0.000 0.300 55 G C -2.333 172.685 174.900 0.197 0.000 1.488 55 G CA -1.060 44.003 45.100 -0.062 0.000 0.878 55 G HN 1.063 nan 8.290 nan 0.000 0.618 56 E N 1.620 122.004 120.200 0.306 0.000 2.265 56 E HA 0.385 4.735 4.350 -0.000 0.000 0.272 56 E C -1.915 174.730 176.600 0.076 0.000 1.067 56 E CA -1.470 55.043 56.400 0.189 0.000 0.900 56 E CB 0.973 30.755 29.700 0.137 0.000 1.017 56 E HN 0.239 nan 8.360 nan 0.000 0.431 57 P HA 0.050 nan 4.420 nan 0.000 0.282 57 P C -0.771 176.534 177.300 0.008 0.000 1.259 57 P CA -0.580 62.529 63.100 0.015 0.000 0.826 57 P CB 1.361 33.063 31.700 0.004 0.000 1.064 58 S N 0.632 116.337 115.700 0.008 0.000 2.585 58 S HA 0.033 4.503 4.470 -0.000 0.000 0.273 58 S C 1.481 176.087 174.600 0.010 0.000 1.339 58 S CA -0.204 58.003 58.200 0.011 0.000 1.028 58 S CB 0.813 64.021 63.200 0.013 0.000 0.906 58 S HN 0.554 nan 8.310 nan 0.000 0.528 59 Q N 1.395 121.207 119.800 0.020 0.000 2.077 59 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 59 Q C 1.780 177.793 176.000 0.021 0.000 0.989 59 Q CA 2.426 58.246 55.803 0.028 0.000 0.853 59 Q CB -0.389 28.389 28.738 0.066 0.000 0.907 59 Q HN 0.915 nan 8.270 nan 0.000 0.418 60 E N -0.648 119.564 120.200 0.020 0.000 2.049 60 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 60 E C 2.106 178.709 176.600 0.005 0.000 1.007 60 E CA 1.834 58.242 56.400 0.013 0.000 0.809 60 E CB -0.276 29.431 29.700 0.012 0.000 0.749 60 E HN 0.432 nan 8.360 nan 0.000 0.450 61 T N 1.805 116.361 114.554 0.003 0.000 2.684 61 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 61 T C 1.860 176.555 174.700 -0.008 0.000 1.036 61 T CA 1.033 63.132 62.100 -0.003 0.000 1.148 61 T CB -0.353 68.513 68.868 -0.003 0.000 0.863 61 T HN 0.017 nan 8.240 nan 0.000 0.436 62 L N 1.406 122.624 121.223 -0.009 0.000 2.129 62 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 62 L C 2.222 179.081 176.870 -0.018 0.000 1.087 62 L CA 1.743 56.572 54.840 -0.018 0.000 0.757 62 L CB -0.654 41.391 42.059 -0.024 0.000 0.896 62 L HN 0.306 nan 8.230 nan 0.000 0.434 63 E N -1.668 118.527 120.200 -0.009 0.000 2.152 63 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 63 E C 1.885 178.479 176.600 -0.010 0.000 0.983 63 E CA 1.490 57.886 56.400 -0.006 0.000 0.818 63 E CB -0.058 29.646 29.700 0.006 0.000 0.758 63 E HN 0.539 nan 8.360 nan 0.000 0.467 64 T N 0.523 115.070 114.554 -0.011 0.000 2.770 64 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 64 T C 2.100 176.786 174.700 -0.024 0.000 1.039 64 T CA 0.781 62.872 62.100 -0.015 0.000 1.142 64 T CB -0.190 68.670 68.868 -0.014 0.000 0.868 64 T HN -0.029 nan 8.240 nan 0.000 0.435 65 V N 1.540 121.440 119.914 -0.025 0.000 2.407 65 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 65 V C 2.460 178.527 176.094 -0.044 0.000 1.055 65 V CA 1.434 63.715 62.300 -0.032 0.000 1.049 65 V CB -0.608 31.199 31.823 -0.027 0.000 0.662 65 V HN 0.425 nan 8.190 nan 0.000 0.455 66 L N -0.276 120.921 121.223 -0.044 0.000 2.072 66 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 66 L C 2.694 179.524 176.870 -0.066 0.000 1.079 66 L CA 1.463 56.269 54.840 -0.058 0.000 0.752 66 L CB -0.731 41.300 42.059 -0.046 0.000 0.906 66 L HN 0.357 nan 8.230 nan 0.000 0.436 67 A N -1.233 121.560 122.820 -0.045 0.000 1.972 67 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 67 A C 2.390 179.941 177.584 -0.055 0.000 1.169 67 A CA 2.400 54.413 52.037 -0.041 0.000 0.635 67 A CB -0.618 18.371 19.000 -0.020 0.000 0.810 67 A HN 0.390 nan 8.150 nan 0.000 0.446 68 T N -2.445 112.076 114.554 -0.055 0.000 3.033 68 T HA 0.060 4.410 4.350 -0.000 0.000 0.248 68 T C 1.712 176.371 174.700 -0.069 0.000 1.040 68 T CA 0.717 62.782 62.100 -0.057 0.000 1.133 68 T CB -0.066 68.773 68.868 -0.048 0.000 0.895 68 T HN 0.348 nan 8.240 nan 0.000 0.465 69 R N 0.603 121.057 120.500 -0.076 0.000 2.446 69 R HA 0.506 4.846 4.340 -0.000 0.000 0.254 69 R C 0.600 176.827 176.300 -0.121 0.000 0.918 69 R CA -0.027 56.020 56.100 -0.089 0.000 1.069 69 R CB -0.058 30.199 30.300 -0.072 0.000 1.194 69 R HN 0.348 nan 8.270 nan 0.000 0.534 70 A N 1.737 124.477 122.820 -0.134 0.000 2.407 70 A HA 0.353 4.673 4.320 -0.000 0.000 0.248 70 A C -0.184 177.259 177.584 -0.236 0.000 1.082 70 A CA 0.146 52.081 52.037 -0.170 0.000 0.785 70 A CB 0.507 19.406 19.000 -0.168 0.000 1.020 70 A HN 0.153 nan 8.150 nan 0.000 0.489 71 E N 1.487 121.538 120.200 -0.248 0.000 2.393 71 E HA 0.429 4.779 4.350 -0.000 0.000 0.273 71 E C -2.819 173.597 176.600 -0.307 0.000 0.918 71 E CA -2.008 54.221 56.400 -0.285 0.000 0.773 71 E CB 1.790 31.380 29.700 -0.184 0.000 1.275 71 E HN 0.399 nan 8.360 nan 0.000 0.451 72 P HA 0.008 nan 4.420 nan 0.000 0.273 72 P C 0.484 177.750 177.300 -0.056 0.000 1.250 72 P CA -0.401 62.599 63.100 -0.167 0.000 0.793 72 P CB 0.566 32.256 31.700 -0.016 0.000 1.011 73 L N -0.110 121.123 121.223 0.018 0.000 2.191 73 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 73 L C 0.487 177.361 176.870 0.006 0.000 1.103 73 L CA 1.983 56.833 54.840 0.016 0.000 0.769 73 L CB -0.684 41.401 42.059 0.043 0.000 0.908 73 L HN 0.415 nan 8.230 nan 0.000 0.438 74 E N -1.900 118.307 120.200 0.011 0.000 2.291 74 E HA 0.539 4.889 4.350 -0.000 0.000 0.276 74 E C -0.411 176.194 176.600 0.008 0.000 0.896 74 E CA -0.045 56.359 56.400 0.006 0.000 0.774 74 E CB 1.574 31.283 29.700 0.015 0.000 1.227 74 E HN 0.074 nan 8.360 nan 0.000 0.413 75 G N 2.218 111.015 108.800 -0.004 0.000 2.440 75 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.684 75 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.684 75 G C -0.340 174.546 174.900 -0.023 0.000 1.309 75 G CA -0.723 44.377 45.100 -0.000 0.000 0.931 75 G HN 0.560 nan 8.290 nan 0.000 0.612 76 D N 0.266 120.659 120.400 -0.013 0.000 2.348 76 D HA 0.286 4.926 4.640 -0.000 0.000 0.211 76 D C 1.915 178.192 176.300 -0.038 0.000 0.998 76 D CA 1.076 55.060 54.000 -0.027 0.000 0.873 76 D CB 0.146 40.940 40.800 -0.009 0.000 0.925 76 D HN 1.009 nan 8.370 nan 0.000 0.524 77 A N 1.282 124.094 122.820 -0.013 0.000 2.598 77 A HA -0.107 4.213 4.320 -0.000 0.000 0.239 77 A C -0.146 177.350 177.584 -0.146 0.000 1.032 77 A CA 0.418 52.454 52.037 -0.002 0.000 0.760 77 A CB -0.005 19.085 19.000 0.150 0.000 0.946 77 A HN -0.015 nan 8.150 nan 0.000 0.512 78 D N 1.026 121.375 120.400 -0.084 0.000 2.351 78 D HA 0.380 5.020 4.640 -0.000 0.000 0.251 78 D C -0.247 175.903 176.300 -0.250 0.000 1.137 78 D CA 0.191 54.112 54.000 -0.132 0.000 0.879 78 D CB 1.107 41.889 40.800 -0.031 0.000 1.181 78 D HN 0.219 nan 8.370 nan 0.000 0.448 79 V N 4.134 123.836 119.914 -0.354 0.000 2.299 79 V HA 0.204 4.324 4.120 -0.000 0.000 0.255 79 V C -0.150 175.903 176.094 -0.068 0.000 1.100 79 V CA -0.408 61.650 62.300 -0.404 0.000 0.938 79 V CB -0.076 31.430 31.823 -0.528 0.000 1.139 79 V HN 0.552 nan 8.190 nan 0.000 0.490 80 D N 1.655 122.119 120.400 0.105 0.000 2.621 80 D HA 0.300 4.940 4.640 -0.000 0.000 0.255 80 D C 0.711 177.124 176.300 0.188 0.000 1.122 80 D CA -0.864 53.207 54.000 0.118 0.000 1.096 80 D CB 0.749 41.611 40.800 0.103 0.000 1.282 80 D HN 0.092 nan 8.370 nan 0.000 0.619 81 D N -0.258 120.222 120.400 0.134 0.000 2.106 81 D HA -0.223 4.417 4.640 -0.000 0.000 0.191 81 D C 1.489 177.879 176.300 0.151 0.000 0.997 81 D CA 1.431 55.510 54.000 0.132 0.000 0.834 81 D CB -0.028 40.823 40.800 0.086 0.000 0.956 81 D HN 0.713 nan 8.370 nan 0.000 0.448 82 E N -0.324 119.956 120.200 0.133 0.000 2.097 82 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 82 E C 2.087 178.765 176.600 0.129 0.000 1.000 82 E CA 1.110 57.571 56.400 0.102 0.000 0.804 82 E CB -0.180 29.572 29.700 0.087 0.000 0.740 82 E HN 0.362 nan 8.360 nan 0.000 0.454 83 W N 0.465 121.807 121.300 0.070 0.000 2.353 83 W HA -0.240 4.420 4.660 0.000 0.000 0.319 83 W C 2.183 178.795 176.519 0.155 0.000 1.207 83 W CA 1.930 59.361 57.345 0.144 0.000 1.291 83 W CB -0.499 29.041 29.460 0.134 0.000 1.159 83 W HN -0.082 nan 8.180 nan 0.000 0.478 84 V N 1.495 121.773 119.914 0.606 0.000 2.278 84 V HA -0.391 3.729 4.120 -0.000 0.000 0.251 84 V C 2.391 178.608 176.094 0.204 0.000 1.062 84 V CA 2.350 64.938 62.300 0.480 0.000 1.038 84 V CB -2.060 29.973 31.823 0.350 0.000 0.646 84 V HN 0.400 nan 8.190 nan 0.000 0.447 85 A N -0.378 122.508 122.820 0.110 0.000 1.902 85 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 85 A C 2.177 179.697 177.584 -0.107 0.000 1.181 85 A CA 1.945 53.990 52.037 0.014 0.000 0.623 85 A CB -0.439 18.566 19.000 0.009 0.000 0.818 85 A HN 0.664 nan 8.150 nan 0.000 0.443 86 E N -1.732 118.325 120.200 -0.238 0.000 2.371 86 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 86 E C 1.112 177.295 176.600 -0.695 0.000 1.012 86 E CA 0.637 56.756 56.400 -0.468 0.000 0.860 86 E CB -0.002 29.341 29.700 -0.595 0.000 0.811 86 E HN 0.741 nan 8.360 nan 0.000 0.502 87 H N -0.911 117.908 119.070 -0.418 0.000 3.058 87 H HA 0.213 4.769 4.556 -0.000 0.000 0.258 87 H C 0.701 175.930 175.328 -0.164 0.000 1.015 87 H CA 0.433 56.213 56.048 -0.446 0.000 1.210 87 H CB 0.990 30.112 29.762 -1.067 0.000 1.481 87 H HN -0.028 nan 8.280 nan 0.000 0.492 88 T N 0.278 114.864 114.554 0.054 0.000 2.864 88 T HA 0.146 4.496 4.350 -0.000 0.000 0.276 88 T C 0.499 175.185 174.700 -0.024 0.000 1.006 88 T CA -0.538 61.644 62.100 0.137 0.000 0.970 88 T CB 1.159 70.233 68.868 0.343 0.000 1.420 88 T HN -0.019 nan 8.240 nan 0.000 0.601 89 D N -0.423 119.870 120.400 -0.178 0.000 2.363 89 D HA 0.228 4.868 4.640 -0.000 0.000 0.214 89 D C -0.570 175.195 176.300 -0.891 0.000 1.093 89 D CA 0.301 53.980 54.000 -0.535 0.000 0.837 89 D CB 0.062 40.474 40.800 -0.647 0.000 0.948 89 D HN 0.387 nan 8.370 nan 0.000 0.507 90 Y N -0.118 120.215 120.300 0.055 0.000 2.650 90 Y HA 0.309 4.859 4.550 0.000 0.000 0.331 90 Y C 1.203 177.129 175.900 0.044 0.000 1.082 90 Y CA -1.060 57.073 58.100 0.056 0.000 1.171 90 Y CB 1.125 39.633 38.460 0.080 0.000 1.326 90 Y HN -0.315 nan 8.280 nan 0.000 0.513 91 D N -0.363 120.139 120.400 0.170 0.000 2.366 91 D HA 0.056 4.696 4.640 -0.000 0.000 0.205 91 D C -0.504 175.863 176.300 0.113 0.000 1.022 91 D CA 0.819 54.877 54.000 0.097 0.000 0.868 91 D CB 0.353 41.189 40.800 0.059 0.000 0.953 91 D HN 0.659 nan 8.370 nan 0.000 0.514 92 D N -0.973 119.519 120.400 0.154 0.000 2.671 92 D HA 0.094 4.734 4.640 -0.000 0.000 0.273 92 D C 0.996 177.376 176.300 0.133 0.000 1.264 92 D CA -0.679 53.397 54.000 0.127 0.000 0.788 92 D CB 0.664 41.515 40.800 0.084 0.000 1.324 92 D HN -0.205 nan 8.370 nan 0.000 0.424 93 I N 0.301 120.931 120.570 0.101 0.000 2.194 93 I HA -0.303 3.867 4.170 -0.000 0.000 0.246 93 I C 2.179 178.319 176.117 0.038 0.000 1.093 93 I CA 1.486 62.828 61.300 0.068 0.000 1.355 93 I CB -0.375 37.653 38.000 0.047 0.000 1.046 93 I HN 0.312 nan 8.210 nan 0.000 0.413 94 S N 0.900 116.627 115.700 0.046 0.000 2.353 94 S HA -0.173 4.297 4.470 -0.000 0.000 0.222 94 S C 2.155 176.787 174.600 0.053 0.000 1.035 94 S CA 1.588 59.815 58.200 0.045 0.000 1.025 94 S CB -0.891 62.334 63.200 0.041 0.000 0.902 94 S HN 0.659 nan 8.310 nan 0.000 0.440 95 G N 1.331 110.172 108.800 0.069 0.000 2.432 95 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 95 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 95 G C 1.377 176.136 174.900 -0.236 0.000 1.135 95 G CA 0.863 46.016 45.100 0.089 0.000 0.767 95 G HN 0.394 nan 8.290 nan 0.000 0.550 96 L N 1.276 122.341 121.223 -0.263 0.000 2.023 96 L HA 0.273 4.613 4.340 -0.000 0.000 0.205 96 L C 3.047 179.723 176.870 -0.323 0.000 1.073 96 L CA 2.110 56.642 54.840 -0.513 0.000 0.745 96 L CB -0.936 41.051 42.059 -0.121 0.000 0.900 96 L HN 0.205 nan 8.230 nan 0.000 0.435 97 A N -0.816 121.925 122.820 -0.131 0.000 1.883 97 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 97 A C 2.323 179.860 177.584 -0.079 0.000 1.186 97 A CA 2.014 54.003 52.037 -0.080 0.000 0.624 97 A CB -1.322 17.666 19.000 -0.019 0.000 0.822 97 A HN 0.561 nan 8.150 nan 0.000 0.444 98 F N 0.959 120.826 119.950 -0.139 0.000 2.161 98 F HA -0.094 4.433 4.527 -0.000 0.000 0.300 98 F C 2.466 178.194 175.800 -0.120 0.000 1.089 98 F CA 1.217 59.156 58.000 -0.101 0.000 1.282 98 F CB -0.327 38.636 39.000 -0.063 0.000 1.010 98 F HN 0.249 nan 8.300 nan 0.000 0.485 99 A N 0.509 123.211 122.820 -0.196 0.000 1.898 99 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 99 A C 2.270 179.707 177.584 -0.244 0.000 1.181 99 A CA 1.679 53.580 52.037 -0.227 0.000 0.620 99 A CB -1.083 17.718 19.000 -0.331 0.000 0.819 99 A HN 0.484 nan 8.150 nan 0.000 0.442 100 L N -0.692 120.390 121.223 -0.234 0.000 1.994 100 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 100 L C 2.593 179.343 176.870 -0.200 0.000 1.071 100 L CA 1.247 55.981 54.840 -0.177 0.000 0.745 100 L CB -0.613 41.361 42.059 -0.141 0.000 0.892 100 L HN 0.355 nan 8.230 nan 0.000 0.431 101 L N -0.272 120.808 121.223 -0.238 0.000 2.079 101 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 101 L C 2.542 179.235 176.870 -0.294 0.000 1.081 101 L CA 1.584 56.279 54.840 -0.242 0.000 0.752 101 L CB -0.519 41.400 42.059 -0.234 0.000 0.896 101 L HN 0.405 nan 8.230 nan 0.000 0.433 102 S N -1.400 114.043 115.700 -0.428 0.000 2.603 102 S HA -0.010 4.460 4.470 -0.000 0.000 0.220 102 S C 0.500 174.972 174.600 -0.214 0.000 0.967 102 S CA -0.194 57.777 58.200 -0.382 0.000 0.920 102 S CB -0.253 62.588 63.200 -0.600 0.000 0.773 102 S HN 0.463 nan 8.310 nan 0.000 0.529 103 E N 0.053 120.142 120.200 -0.186 0.000 2.252 103 E HA -0.229 4.121 4.350 -0.000 0.000 0.218 103 E C 0.389 176.946 176.600 -0.071 0.000 1.253 103 E CA 0.626 56.954 56.400 -0.121 0.000 0.705 103 E CB -1.231 28.404 29.700 -0.109 0.000 1.172 103 E HN 0.565 nan 8.360 nan 0.000 0.369 104 E N -0.346 119.818 120.200 -0.061 0.000 2.251 104 E HA 0.124 4.474 4.350 -0.000 0.000 0.194 104 E C 0.499 177.126 176.600 0.045 0.000 0.964 104 E CA 1.213 57.618 56.400 0.009 0.000 0.868 104 E CB 0.829 30.557 29.700 0.046 0.000 0.828 104 E HN 0.216 nan 8.360 nan 0.000 0.481 105 T N -1.611 112.960 114.554 0.029 0.000 2.762 105 T HA 0.507 4.857 4.350 -0.000 0.000 0.301 105 T C -1.195 173.515 174.700 0.017 0.000 1.299 105 T CA -0.221 61.914 62.100 0.060 0.000 1.005 105 T CB 1.077 70.037 68.868 0.152 0.000 1.377 105 T HN 0.121 nan 8.240 nan 0.000 0.504 106 T N 0.126 114.702 114.554 0.037 0.000 2.926 106 T HA 0.582 4.932 4.350 -0.000 0.000 0.289 106 T C 1.456 176.179 174.700 0.038 0.000 1.054 106 T CA -0.893 61.216 62.100 0.015 0.000 1.015 106 T CB 0.965 69.844 68.868 0.019 0.000 1.167 106 T HN 0.437 nan 8.240 nan 0.000 0.526 107 L N -0.047 121.188 121.223 0.020 0.000 2.131 107 L HA -0.008 4.332 4.340 -0.000 0.000 0.210 107 L C 3.207 180.112 176.870 0.058 0.000 1.092 107 L CA 1.163 56.022 54.840 0.032 0.000 0.759 107 L CB -0.409 41.651 42.059 0.001 0.000 0.903 107 L HN 0.715 nan 8.230 nan 0.000 0.435 108 R N 0.033 120.565 120.500 0.053 0.000 2.066 108 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 108 R C 2.168 178.515 176.300 0.078 0.000 1.131 108 R CA 1.381 57.519 56.100 0.062 0.000 0.955 108 R CB -0.111 30.223 30.300 0.057 0.000 0.851 108 R HN 0.376 nan 8.270 nan 0.000 0.432 109 E N -0.037 120.210 120.200 0.079 0.000 2.219 109 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 109 E C 1.253 177.920 176.600 0.111 0.000 0.998 109 E CA 0.862 57.314 56.400 0.087 0.000 0.818 109 E CB 0.162 29.913 29.700 0.086 0.000 0.741 109 E HN 0.293 nan 8.360 nan 0.000 0.477 110 Q N -0.864 119.021 119.800 0.141 0.000 2.246 110 Q HA 0.128 4.468 4.340 -0.000 0.000 0.202 110 Q C 0.877 177.011 176.000 0.224 0.000 0.883 110 Q CA 0.525 56.444 55.803 0.193 0.000 0.952 110 Q CB 1.190 30.078 28.738 0.252 0.000 1.078 110 Q HN 0.362 nan 8.270 nan 0.000 0.493 111 G N 1.036 109.938 108.800 0.170 0.000 2.147 111 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 111 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 111 G C -0.135 174.884 174.900 0.200 0.000 1.005 111 G CA 0.086 45.295 45.100 0.181 0.000 0.713 111 G HN 0.304 nan 8.290 nan 0.000 0.515 112 L N 0.514 121.813 121.223 0.128 0.000 2.334 112 L HA 0.635 4.975 4.340 -0.000 0.000 0.276 112 L C 1.071 177.941 176.870 0.001 0.000 1.014 112 L CA -0.808 54.046 54.840 0.024 0.000 0.815 112 L CB 1.913 43.964 42.059 -0.012 0.000 1.268 112 L HN 0.205 nan 8.230 nan 0.000 0.428 113 S N 2.465 118.141 115.700 -0.040 0.000 2.552 113 S HA 0.108 4.578 4.470 -0.000 0.000 0.289 113 S C -1.630 172.958 174.600 -0.020 0.000 1.304 113 S CA -0.862 57.322 58.200 -0.027 0.000 1.063 113 S CB 0.776 63.943 63.200 -0.055 0.000 0.848 113 S HN 0.386 nan 8.310 nan 0.000 0.499 114 P HA 0.045 nan 4.420 nan 0.000 0.228 114 P C -0.196 177.108 177.300 0.008 0.000 1.151 114 P CA 0.823 63.933 63.100 0.018 0.000 0.770 114 P CB 0.039 31.769 31.700 0.050 0.000 0.786 115 T N 0.364 114.913 114.554 -0.008 0.000 2.823 115 T HA 0.482 4.832 4.350 -0.000 0.000 0.279 115 T C -0.192 174.443 174.700 -0.108 0.000 0.998 115 T CA -0.541 61.538 62.100 -0.034 0.000 0.994 115 T CB 1.137 70.001 68.868 -0.006 0.000 0.960 115 T HN -0.183 nan 8.240 nan 0.000 0.448 116 L N 3.524 124.680 121.223 -0.113 0.000 2.277 116 L HA 0.451 4.791 4.340 -0.000 0.000 0.284 116 L C 0.571 177.318 176.870 -0.204 0.000 1.028 116 L CA -0.723 54.038 54.840 -0.131 0.000 0.835 116 L CB 0.674 42.687 42.059 -0.078 0.000 1.215 116 L HN 0.417 nan 8.230 nan 0.000 0.425 117 R N 4.701 125.015 120.500 -0.309 0.000 2.325 117 R HA 0.346 4.686 4.340 -0.000 0.000 0.323 117 R C -0.541 175.671 176.300 -0.147 0.000 1.177 117 R CA -0.252 55.579 56.100 -0.448 0.000 1.018 117 R CB 0.037 30.026 30.300 -0.518 0.000 1.070 117 R HN 0.534 nan 8.270 nan 0.000 0.495 118 L N 1.730 122.927 121.223 -0.044 0.000 2.439 118 L HA 0.258 4.598 4.340 -0.000 0.000 0.261 118 L C 0.730 177.660 176.870 0.099 0.000 1.153 118 L CA -0.654 54.209 54.840 0.040 0.000 0.808 118 L CB 0.330 42.420 42.059 0.053 0.000 1.126 118 L HN 0.511 nan 8.230 nan 0.000 0.460 119 H N 1.701 120.777 119.070 0.010 0.000 2.505 119 H HA 0.279 4.835 4.556 -0.000 0.000 0.355 119 H C -2.365 172.981 175.328 0.029 0.000 1.179 119 H CA -1.468 54.590 56.048 0.017 0.000 1.343 119 H CB 1.451 31.214 29.762 0.002 0.000 1.501 119 H HN 0.291 nan 8.280 nan 0.000 0.569 120 P HA -0.001 nan 4.420 nan 0.000 0.266 120 P C -2.557 174.821 177.300 0.131 0.000 1.195 120 P CA -0.774 62.297 63.100 -0.048 0.000 0.768 120 P CB 0.145 31.734 31.700 -0.185 0.000 0.838 121 P HA -0.005 nan 4.420 nan 0.000 0.262 121 P C -0.466 176.875 177.300 0.068 0.000 1.199 121 P CA 0.435 63.589 63.100 0.090 0.000 0.763 121 P CB 0.465 32.217 31.700 0.087 0.000 0.790 122 R N 2.813 123.361 120.500 0.081 0.000 2.421 122 R HA 0.332 4.672 4.340 -0.000 0.000 0.305 122 R C 1.539 177.855 176.300 0.028 0.000 1.039 122 R CA 0.750 56.883 56.100 0.055 0.000 1.003 122 R CB -0.390 29.931 30.300 0.034 0.000 0.959 122 R HN 0.825 nan 8.270 nan 0.000 0.427 123 G N 1.546 110.355 108.800 0.015 0.000 2.175 123 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 123 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 123 G C 0.493 175.387 174.900 -0.010 0.000 0.982 123 G CA -0.219 44.884 45.100 0.005 0.000 0.641 123 G HN 1.205 nan 8.290 nan 0.000 0.527 124 G N -0.310 108.470 108.800 -0.033 0.000 2.755 124 G HA2 0.244 4.204 3.960 -0.000 0.000 0.686 124 G HA3 0.244 4.204 3.960 -0.000 0.000 0.686 124 G C 0.006 174.879 174.900 -0.045 0.000 1.427 124 G CA 0.457 45.492 45.100 -0.109 0.000 0.873 124 G HN 2.027 nan 8.290 nan 0.000 0.580 125 H N -0.414 118.679 119.070 0.038 0.000 2.437 125 H HA 0.533 5.089 4.556 -0.000 0.000 0.338 125 H C 0.291 175.645 175.328 0.043 0.000 1.495 125 H CA -0.028 56.047 56.048 0.044 0.000 1.453 125 H CB 1.091 30.884 29.762 0.051 0.000 1.707 125 H HN 0.346 nan 8.280 nan 0.000 0.655 126 D N -0.602 119.970 120.400 0.287 0.000 2.355 126 D HA 0.177 4.817 4.640 -0.000 0.000 0.218 126 D C 0.760 177.168 176.300 0.181 0.000 1.004 126 D CA 1.244 55.346 54.000 0.170 0.000 0.880 126 D CB 0.137 40.992 40.800 0.092 0.000 0.911 126 D HN 0.815 nan 8.370 nan 0.000 0.528 127 G N -0.037 108.935 108.800 0.286 0.000 2.697 127 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.684 127 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.684 127 G C 0.127 175.017 174.900 -0.016 0.000 1.274 127 G CA -0.353 44.858 45.100 0.184 0.000 0.806 127 G HN 0.237 nan 8.290 nan 0.000 0.644 128 V N -1.806 118.099 119.914 -0.016 0.000 3.170 128 V HA 0.524 4.644 4.120 -0.000 0.000 0.354 128 V C 1.134 177.168 176.094 -0.100 0.000 1.350 128 V CA 0.759 63.005 62.300 -0.090 0.000 1.244 128 V CB -0.062 31.727 31.823 -0.056 0.000 1.222 128 V HN 0.647 nan 8.190 nan 0.000 0.478 129 K N -0.452 119.868 120.400 -0.133 0.000 2.402 129 K HA 0.370 4.690 4.320 -0.000 0.000 0.203 129 K C -0.258 175.990 176.600 -0.587 0.000 1.077 129 K CA -0.152 55.943 56.287 -0.320 0.000 1.051 129 K CB 0.550 32.851 32.500 -0.331 0.000 0.907 129 K HN 0.566 nan 8.250 nan 0.000 0.554 130 H N 0.063 119.098 119.070 -0.058 0.000 2.961 130 H HA 0.273 4.829 4.556 -0.000 0.000 0.371 130 H C -2.684 172.594 175.328 -0.083 0.000 1.190 130 H CA -1.961 54.048 56.048 -0.065 0.000 1.138 130 H CB 2.145 31.878 29.762 -0.048 0.000 1.816 130 H HN -0.125 nan 8.280 nan 0.000 0.551 131 P HA 0.046 nan 4.420 nan 0.000 0.279 131 P C 0.960 178.210 177.300 -0.084 0.000 1.282 131 P CA -0.379 62.693 63.100 -0.047 0.000 0.788 131 P CB 1.523 33.191 31.700 -0.053 0.000 1.139 132 V N 0.808 120.608 119.914 -0.189 0.000 2.287 132 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 132 V C 2.473 178.468 176.094 -0.164 0.000 1.053 132 V CA 2.091 64.237 62.300 -0.258 0.000 1.027 132 V CB -1.291 30.237 31.823 -0.491 0.000 0.646 132 V HN 0.593 nan 8.190 nan 0.000 0.447 133 K N -0.236 120.081 120.400 -0.138 0.000 2.360 133 K HA -0.151 4.169 4.320 -0.000 0.000 0.201 133 K C 1.518 178.068 176.600 -0.083 0.000 1.046 133 K CA 1.157 57.384 56.287 -0.100 0.000 0.945 133 K CB -0.094 32.356 32.500 -0.084 0.000 0.750 133 K HN 0.583 nan 8.250 nan 0.000 0.464 134 E N -0.711 119.441 120.200 -0.079 0.000 2.501 134 E HA 0.078 4.428 4.350 -0.000 0.000 0.200 134 E C 0.472 177.005 176.600 -0.111 0.000 1.016 134 E CA 0.089 56.428 56.400 -0.100 0.000 0.921 134 E CB 0.968 30.605 29.700 -0.105 0.000 1.034 134 E HN 0.419 nan 8.360 nan 0.000 0.468 135 G N 1.081 109.835 108.800 -0.077 0.000 2.157 135 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.248 135 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.248 135 G C 0.549 175.440 174.900 -0.014 0.000 0.979 135 G CA -0.149 44.919 45.100 -0.054 0.000 0.650 135 G HN 0.475 nan 8.290 nan 0.000 0.529 136 G N -1.288 107.514 108.800 0.003 0.000 2.543 136 G HA2 0.519 4.479 3.960 -0.000 0.000 0.267 136 G HA3 0.519 4.479 3.960 -0.000 0.000 0.267 136 G C 0.478 175.372 174.900 -0.010 0.000 1.406 136 G CA 0.733 45.859 45.100 0.043 0.000 1.048 136 G HN 0.468 nan 8.290 nan 0.000 0.548 137 Q N -1.700 118.086 119.800 -0.023 0.000 2.140 137 Q HA 0.333 4.673 4.340 -0.000 0.000 0.227 137 Q C 0.346 176.371 176.000 0.042 0.000 0.798 137 Q CA -0.103 55.703 55.803 0.006 0.000 0.987 137 Q CB 0.141 28.842 28.738 -0.061 0.000 1.161 137 Q HN 0.425 nan 8.270 nan 0.000 0.480 138 L N -0.117 121.090 121.223 -0.027 0.000 2.418 138 L HA 0.692 5.032 4.340 -0.000 0.000 0.265 138 L C 0.950 177.816 176.870 -0.007 0.000 1.143 138 L CA 0.050 54.888 54.840 -0.003 0.000 0.809 138 L CB 0.724 42.741 42.059 -0.070 0.000 1.124 138 L HN 0.298 nan 8.230 nan 0.000 0.456 139 G N 1.260 110.111 108.800 0.085 0.000 2.681 139 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 139 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 139 G C -0.586 174.145 174.900 -0.282 0.000 1.353 139 G CA -0.324 44.812 45.100 0.060 0.000 0.872 139 G HN 0.777 nan 8.290 nan 0.000 0.557 140 K N 0.214 120.182 120.400 -0.719 0.000 2.319 140 K HA 0.446 4.766 4.320 -0.000 0.000 0.265 140 K C 0.237 176.517 176.600 -0.534 0.000 1.000 140 K CA -0.038 55.541 56.287 -1.180 0.000 0.943 140 K CB 0.120 32.102 32.500 -0.863 0.000 0.950 140 K HN 0.642 nan 8.250 nan 0.000 0.485 141 H N 0.941 119.684 119.070 -0.545 0.000 2.894 141 H HA 0.167 4.723 4.556 -0.000 0.000 0.368 141 H C -0.809 174.408 175.328 -0.185 0.000 1.181 141 H CA -1.115 54.766 56.048 -0.278 0.000 1.146 141 H CB 1.583 31.221 29.762 -0.208 0.000 1.839 141 H HN 0.654 nan 8.280 nan 0.000 0.557 142 D N 0.202 120.609 120.400 0.011 0.000 2.360 142 D HA 0.015 4.655 4.640 -0.000 0.000 0.242 142 D C 0.952 177.268 176.300 0.026 0.000 1.184 142 D CA 0.123 54.125 54.000 0.003 0.000 0.930 142 D CB 1.236 42.035 40.800 -0.002 0.000 1.161 142 D HN 0.486 nan 8.370 nan 0.000 0.447 143 T N 0.271 114.838 114.554 0.022 0.000 2.833 143 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 143 T C 1.609 176.321 174.700 0.019 0.000 1.054 143 T CA 1.092 63.207 62.100 0.024 0.000 1.135 143 T CB 0.048 68.931 68.868 0.024 0.000 0.869 143 T HN 0.452 nan 8.240 nan 0.000 0.466 144 E N 0.427 120.638 120.200 0.018 0.000 2.072 144 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 144 E C 2.460 179.076 176.600 0.026 0.000 0.982 144 E CA 0.960 57.370 56.400 0.017 0.000 0.803 144 E CB -0.339 29.369 29.700 0.013 0.000 0.755 144 E HN 0.509 nan 8.360 nan 0.000 0.453 145 G N 1.486 110.312 108.800 0.043 0.000 2.422 145 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 145 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 145 G C 1.546 176.505 174.900 0.099 0.000 1.140 145 G CA 0.218 45.373 45.100 0.090 0.000 0.775 145 G HN 0.244 nan 8.290 nan 0.000 0.545 146 I N 1.277 121.863 120.570 0.026 0.000 2.406 146 I HA -0.017 4.153 4.170 -0.000 0.000 0.249 146 I C 1.870 177.952 176.117 -0.058 0.000 1.122 146 I CA 0.930 62.167 61.300 -0.105 0.000 1.431 146 I CB -0.409 37.530 38.000 -0.102 0.000 1.087 146 I HN 0.058 nan 8.210 nan 0.000 0.424 147 D N 0.915 121.305 120.400 -0.016 0.000 2.144 147 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 147 D C 1.683 177.982 176.300 -0.002 0.000 0.984 147 D CA 1.130 55.125 54.000 -0.008 0.000 0.834 147 D CB -0.185 40.616 40.800 0.002 0.000 0.955 147 D HN 0.325 nan 8.370 nan 0.000 0.465 148 D N 0.303 120.709 120.400 0.009 0.000 2.123 148 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 148 D C 2.164 178.475 176.300 0.019 0.000 0.992 148 D CA 0.406 54.417 54.000 0.019 0.000 0.833 148 D CB -0.237 40.584 40.800 0.034 0.000 0.954 148 D HN 0.167 nan 8.370 nan 0.000 0.455 149 L N 0.592 121.819 121.223 0.006 0.000 2.007 149 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 149 L C 2.332 179.206 176.870 0.006 0.000 1.073 149 L CA 1.281 56.124 54.840 0.006 0.000 0.744 149 L CB -0.661 41.367 42.059 -0.051 0.000 0.898 149 L HN -0.024 nan 8.230 nan 0.000 0.435 150 L N -0.647 120.567 121.223 -0.015 0.000 2.043 150 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 150 L C 2.437 179.308 176.870 0.002 0.000 1.075 150 L CA 1.663 56.500 54.840 -0.006 0.000 0.752 150 L CB -0.721 41.328 42.059 -0.016 0.000 0.891 150 L HN 0.366 nan 8.230 nan 0.000 0.432 151 E N -0.057 120.144 120.200 0.001 0.000 2.204 151 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 151 E C 2.277 178.879 176.600 0.004 0.000 0.989 151 E CA 0.922 57.322 56.400 -0.001 0.000 0.824 151 E CB -0.096 29.603 29.700 -0.001 0.000 0.756 151 E HN 0.500 nan 8.360 nan 0.000 0.477 152 A N 0.627 123.459 122.820 0.018 0.000 1.968 152 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 152 A C 1.762 179.377 177.584 0.051 0.000 1.169 152 A CA 0.785 52.841 52.037 0.031 0.000 0.638 152 A CB -0.053 18.974 19.000 0.045 0.000 0.812 152 A HN 0.126 nan 8.150 nan 0.000 0.446 153 M N 0.078 119.712 119.600 0.057 0.000 2.859 153 M HA 0.185 4.665 4.480 -0.000 0.000 0.297 153 M C 0.644 176.980 176.300 0.061 0.000 1.268 153 M CA -0.223 55.132 55.300 0.093 0.000 1.003 153 M CB -0.116 32.536 32.600 0.087 0.000 1.308 153 M HN 0.295 nan 8.290 nan 0.000 0.502 154 R N 0.000 120.506 120.500 0.010 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 154 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535