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 2x00_1_B DATA FIRST_RESID -5 DATA SEQUENCE DDDDKLHSQA NLMRLKSDLF NRSPMYPGPT KDDPLTVTLG FTLQDIVKAD DATA SEQUENCE SSTNEVDLVY YEQQRWKLNS LMWDPNEYGN ITDFRTSAAD IWTPDITAYS DATA SEQUENCE STRPVQVLSP QIAVVTHDGS VMFIPAQRLS FMcDPTGVDS EEGATcAVKF DATA SEQUENCE GSWVYSGFEI DLKTDTDQVD LSSYYASSKY EILSATQTRQ VQHYSCCPEP DATA SEQUENCE YIDVNLVVKF RERRA 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 -5 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.287 176.300 -0.022 0.000 2.045 -5 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 -5 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 -4 D N 2.242 122.627 120.400 -0.025 0.000 2.422 -4 D HA 0.159 4.795 4.640 -0.007 0.000 0.263 -4 D C -0.050 176.227 176.300 -0.038 0.000 1.334 -4 D CA 0.259 54.237 54.000 -0.037 0.000 1.105 -4 D CB 0.263 41.044 40.800 -0.032 0.000 1.107 -4 D HN -0.068 nan 8.370 nan 0.000 0.522 -3 D N 1.418 121.787 120.400 -0.050 0.000 2.623 -3 D HA -0.012 4.624 4.640 -0.007 0.000 0.252 -3 D C 0.231 176.470 176.300 -0.101 0.000 1.294 -3 D CA -0.145 53.832 54.000 -0.039 0.000 0.824 -3 D CB 0.289 41.089 40.800 -0.001 0.000 1.070 -3 D HN 0.437 nan 8.370 nan 0.000 0.487 -2 D N -0.052 120.220 120.400 -0.213 0.000 2.411 -2 D HA -0.158 4.478 4.640 -0.007 0.000 0.226 -2 D C 1.533 177.720 176.300 -0.188 0.000 0.988 -2 D CA 0.562 54.292 54.000 -0.450 0.000 0.938 -2 D CB 0.014 40.618 40.800 -0.326 0.000 0.883 -2 D HN 0.118 nan 8.370 nan 0.000 0.525 -1 K N -0.380 119.988 120.400 -0.054 0.000 2.459 -1 K HA 0.055 4.371 4.320 -0.007 0.000 0.193 -1 K C 1.530 178.177 176.600 0.079 0.000 1.030 -1 K CA -0.127 56.171 56.287 0.019 0.000 1.026 -1 K CB 0.045 32.549 32.500 0.006 0.000 0.809 -1 K HN 0.087 nan 8.250 nan 0.000 0.504 0 L N -0.084 121.225 121.223 0.142 0.000 2.005 0 L HA -0.131 4.205 4.340 -0.007 0.000 0.207 0 L C 1.051 177.988 176.870 0.110 0.000 1.072 0 L CA 2.572 57.497 54.840 0.141 0.000 0.744 0 L CB -0.228 41.922 42.059 0.152 0.000 0.895 0 L HN 0.512 nan 8.230 nan 0.000 0.433 1 H N -3.676 115.390 119.070 -0.007 0.000 4.651 1 H HA -0.262 4.290 4.556 -0.007 0.000 0.076 1 H C 1.882 177.208 175.328 -0.002 0.000 0.629 1 H CA 1.012 57.056 56.048 -0.006 0.000 0.896 1 H CB -1.717 28.043 29.762 -0.004 0.000 0.406 1 H HN 0.227 nan 8.280 nan 0.000 0.816 2 S N 0.253 116.078 115.700 0.208 0.000 2.370 2 S HA -0.207 4.259 4.470 -0.007 0.000 0.226 2 S C 1.718 176.353 174.600 0.059 0.000 1.033 2 S CA 2.209 60.475 58.200 0.110 0.000 1.011 2 S CB -0.200 63.043 63.200 0.072 0.000 0.852 2 S HN 0.525 nan 8.310 nan 0.000 0.457 3 Q N 0.255 120.084 119.800 0.048 0.000 2.079 3 Q HA -0.001 4.335 4.340 -0.007 0.000 0.200 3 Q C 2.582 178.574 176.000 -0.012 0.000 0.974 3 Q CA 1.292 57.102 55.803 0.013 0.000 0.840 3 Q CB -0.403 28.344 28.738 0.015 0.000 0.898 3 Q HN 0.676 nan 8.270 nan 0.000 0.430 4 A N 1.954 124.766 122.820 -0.013 0.000 1.883 4 A HA -0.249 4.067 4.320 -0.007 0.000 0.217 4 A C 1.827 179.382 177.584 -0.049 0.000 1.186 4 A CA 1.711 53.716 52.037 -0.053 0.000 0.624 4 A CB -0.625 18.308 19.000 -0.111 0.000 0.822 4 A HN 0.299 nan 8.150 nan 0.000 0.444 5 N N -0.376 118.311 118.700 -0.021 0.000 2.104 5 N HA -0.155 4.581 4.740 -0.007 0.000 0.190 5 N C 1.567 177.063 175.510 -0.024 0.000 1.024 5 N CA 1.610 54.674 53.050 0.022 0.000 0.853 5 N CB -0.512 38.016 38.487 0.068 0.000 1.008 5 N HN 0.437 nan 8.380 nan 0.000 0.424 6 L N 0.395 121.567 121.223 -0.086 0.000 2.072 6 L HA 0.076 4.412 4.340 -0.007 0.000 0.205 6 L C 2.029 178.745 176.870 -0.257 0.000 1.079 6 L CA 1.263 55.980 54.840 -0.206 0.000 0.752 6 L CB -0.448 41.528 42.059 -0.138 0.000 0.906 6 L HN 0.013 nan 8.230 nan 0.000 0.436 7 M N -0.626 118.883 119.600 -0.151 0.000 2.159 7 M HA -0.174 4.302 4.480 -0.007 0.000 0.263 7 M C 2.441 178.656 176.300 -0.142 0.000 1.063 7 M CA 1.448 56.668 55.300 -0.134 0.000 1.110 7 M CB -1.129 31.426 32.600 -0.075 0.000 1.374 7 M HN 0.306 nan 8.290 nan 0.000 0.411 8 R N 0.089 120.528 120.500 -0.102 0.000 2.073 8 R HA -0.189 4.147 4.340 -0.007 0.000 0.234 8 R C 2.192 178.428 176.300 -0.107 0.000 1.134 8 R CA 1.384 57.455 56.100 -0.049 0.000 0.952 8 R CB -0.403 29.912 30.300 0.024 0.000 0.850 8 R HN 0.254 nan 8.270 nan 0.000 0.433 9 L N 1.473 122.523 121.223 -0.289 0.000 1.970 9 L HA -0.178 4.158 4.340 -0.007 0.000 0.212 9 L C 1.872 178.265 176.870 -0.795 0.000 1.071 9 L CA 1.962 56.322 54.840 -0.800 0.000 0.751 9 L CB -0.426 40.877 42.059 -1.260 0.000 0.889 9 L HN 0.087 nan 8.230 nan 0.000 0.432 10 K N -0.963 118.968 120.400 -0.780 0.000 2.032 10 K HA -0.182 4.134 4.320 -0.007 0.000 0.209 10 K C 2.344 178.693 176.600 -0.418 0.000 1.048 10 K CA 1.614 57.461 56.287 -0.734 0.000 0.927 10 K CB -0.510 31.754 32.500 -0.394 0.000 0.712 10 K HN 0.388 nan 8.250 nan 0.000 0.441 11 S N 1.175 116.743 115.700 -0.220 0.000 2.359 11 S HA -0.185 4.281 4.470 -0.007 0.000 0.224 11 S C 1.456 175.984 174.600 -0.120 0.000 1.035 11 S CA 1.733 59.877 58.200 -0.094 0.000 1.018 11 S CB -0.299 62.866 63.200 -0.060 0.000 0.876 11 S HN 0.204 nan 8.310 nan 0.000 0.448 12 D N 0.966 121.265 120.400 -0.169 0.000 2.144 12 D HA -0.033 4.603 4.640 -0.007 0.000 0.199 12 D C 1.879 178.076 176.300 -0.171 0.000 0.984 12 D CA 0.881 54.813 54.000 -0.113 0.000 0.834 12 D CB -0.288 40.496 40.800 -0.027 0.000 0.955 12 D HN 0.398 nan 8.370 nan 0.000 0.465 13 L N -1.054 119.933 121.223 -0.393 0.000 2.131 13 L HA 0.009 4.345 4.340 -0.007 0.000 0.206 13 L C 1.908 178.579 176.870 -0.331 0.000 1.087 13 L CA 0.706 55.269 54.840 -0.461 0.000 0.767 13 L CB -0.205 41.376 42.059 -0.797 0.000 0.917 13 L HN 0.001 nan 8.230 nan 0.000 0.441 14 F N -1.167 118.775 119.950 -0.012 0.000 2.678 14 F HA 0.105 4.630 4.527 -0.003 0.000 0.291 14 F C 2.014 177.824 175.800 0.016 0.000 1.123 14 F CA -0.181 57.829 58.000 0.017 0.000 1.395 14 F CB 0.117 39.120 39.000 0.006 0.000 1.121 14 F HN 0.058 nan 8.300 nan 0.000 0.592 15 N N -0.030 118.748 118.700 0.130 0.000 2.510 15 N HA 0.111 4.847 4.740 -0.007 0.000 0.186 15 N C 1.513 177.056 175.510 0.055 0.000 1.051 15 N CA 0.445 53.547 53.050 0.086 0.000 0.877 15 N CB -0.029 38.493 38.487 0.058 0.000 1.183 15 N HN 0.185 nan 8.380 nan 0.000 0.443 16 R N 0.128 120.647 120.500 0.031 0.000 2.290 16 R HA 0.319 4.654 4.340 -0.007 0.000 0.197 16 R C -0.060 176.261 176.300 0.035 0.000 0.913 16 R CA 0.169 56.285 56.100 0.027 0.000 1.040 16 R CB 0.553 30.862 30.300 0.015 0.000 0.992 16 R HN -0.049 nan 8.270 nan 0.000 0.500 17 S N 1.147 116.871 115.700 0.040 0.000 2.537 17 S HA 0.408 4.874 4.470 -0.007 0.000 0.301 17 S C -2.514 172.134 174.600 0.080 0.000 1.092 17 S CA -1.308 56.925 58.200 0.054 0.000 1.048 17 S CB 2.066 65.295 63.200 0.048 0.000 1.053 17 S HN -0.099 nan 8.310 nan 0.000 0.501 18 P HA 0.195 nan 4.420 nan 0.000 0.267 18 P C -0.588 176.790 177.300 0.130 0.000 1.209 18 P CA -0.164 62.991 63.100 0.092 0.000 0.763 18 P CB 0.247 31.991 31.700 0.074 0.000 0.816 19 M N 3.769 123.460 119.600 0.151 0.000 2.238 19 M HA 0.144 4.620 4.480 -0.007 0.000 0.347 19 M C -0.181 176.246 176.300 0.211 0.000 1.173 19 M CA -0.363 55.064 55.300 0.211 0.000 1.147 19 M CB 0.022 32.751 32.600 0.214 0.000 1.547 19 M HN 0.269 nan 8.290 nan 0.000 0.455 20 Y N 6.695 127.063 120.300 0.112 0.000 2.729 20 Y HA 0.120 4.665 4.550 -0.008 0.000 0.331 20 Y C -1.455 174.460 175.900 0.026 0.000 1.208 20 Y CA -1.198 56.929 58.100 0.046 0.000 1.521 20 Y CB 0.259 38.750 38.460 0.051 0.000 1.233 20 Y HN 0.550 nan 8.280 nan 0.000 0.539 21 P HA 0.257 nan 4.420 nan 0.000 0.255 21 P C -0.025 176.949 177.300 -0.543 0.000 1.248 21 P CA 0.925 63.830 63.100 -0.326 0.000 0.807 21 P CB 0.114 31.688 31.700 -0.210 0.000 1.150 22 G N 1.408 109.392 108.800 -1.361 0.000 2.619 22 G HA2 -0.066 3.890 3.960 -0.007 0.000 0.686 22 G HA3 -0.066 3.890 3.960 -0.007 0.000 0.686 22 G C -3.260 170.947 174.900 -1.155 0.000 1.256 22 G CA -0.940 43.310 45.100 -1.417 0.000 0.826 22 G HN 0.008 nan 8.290 nan 0.000 0.619 23 P HA 0.505 nan 4.420 nan 0.000 0.272 23 P C -0.025 177.141 177.300 -0.224 0.000 1.223 23 P CA 0.275 63.117 63.100 -0.430 0.000 0.784 23 P CB 1.727 33.108 31.700 -0.532 0.000 0.923 24 T N -0.186 114.303 114.554 -0.107 0.000 2.816 24 T HA 0.187 4.533 4.350 -0.007 0.000 0.299 24 T C 1.180 175.886 174.700 0.010 0.000 1.230 24 T CA -0.708 61.384 62.100 -0.014 0.000 1.007 24 T CB 1.103 69.953 68.868 -0.030 0.000 1.289 24 T HN 0.237 nan 8.240 nan 0.000 0.508 25 K N 0.625 121.045 120.400 0.035 0.000 2.077 25 K HA -0.200 4.116 4.320 -0.007 0.000 0.213 25 K C 0.874 177.464 176.600 -0.017 0.000 1.051 25 K CA 2.659 58.956 56.287 0.017 0.000 0.929 25 K CB -0.196 32.299 32.500 -0.008 0.000 0.715 25 K HN 0.570 nan 8.250 nan 0.000 0.451 26 D N -0.573 119.815 120.400 -0.019 0.000 2.348 26 D HA -0.049 4.587 4.640 -0.007 0.000 0.211 26 D C 0.039 176.331 176.300 -0.013 0.000 0.998 26 D CA 0.648 54.634 54.000 -0.023 0.000 0.873 26 D CB 0.244 41.032 40.800 -0.021 0.000 0.925 26 D HN 0.127 nan 8.370 nan 0.000 0.524 27 D N 0.312 120.705 120.400 -0.010 0.000 2.772 27 D HA 0.146 4.782 4.640 -0.007 0.000 0.326 27 D C -2.624 173.672 176.300 -0.007 0.000 1.207 27 D CA -2.112 51.888 54.000 -0.001 0.000 0.777 27 D CB 0.773 41.579 40.800 0.010 0.000 1.169 27 D HN -0.113 nan 8.370 nan 0.000 0.506 28 P HA 0.237 nan 4.420 nan 0.000 0.274 28 P C -0.783 176.504 177.300 -0.022 0.000 1.237 28 P CA -0.731 62.360 63.100 -0.014 0.000 0.793 28 P CB 1.399 33.111 31.700 0.019 0.000 0.977 29 L N 1.374 122.567 121.223 -0.050 0.000 2.346 29 L HA 0.474 4.810 4.340 -0.007 0.000 0.274 29 L C -0.325 176.550 176.870 0.008 0.000 1.007 29 L CA -0.114 54.703 54.840 -0.038 0.000 0.818 29 L CB 1.752 43.739 42.059 -0.119 0.000 1.284 29 L HN 0.254 nan 8.230 nan 0.000 0.424 30 T N 3.968 118.551 114.554 0.048 0.000 2.743 30 T HA 0.526 4.872 4.350 -0.007 0.000 0.293 30 T C -0.545 174.238 174.700 0.138 0.000 0.945 30 T CA -0.255 61.889 62.100 0.073 0.000 1.030 30 T CB 0.744 69.648 68.868 0.060 0.000 0.912 30 T HN 0.343 nan 8.240 nan 0.000 0.483 31 V N 4.435 124.429 119.914 0.133 0.000 2.384 31 V HA 0.376 4.492 4.120 -0.007 0.000 0.287 31 V C 0.417 176.593 176.094 0.137 0.000 1.020 31 V CA -0.767 61.648 62.300 0.191 0.000 0.850 31 V CB 1.785 33.697 31.823 0.149 0.000 0.987 31 V HN 0.898 nan 8.190 nan 0.000 0.436 32 T N 6.561 121.201 114.554 0.143 0.000 2.767 32 T HA 0.604 4.950 4.350 -0.007 0.000 0.288 32 T C -0.549 174.173 174.700 0.037 0.000 0.963 32 T CA -0.149 61.995 62.100 0.073 0.000 1.019 32 T CB 1.108 70.007 68.868 0.050 0.000 0.923 32 T HN 0.384 nan 8.240 nan 0.000 0.468 33 L N 3.221 124.432 121.223 -0.019 0.000 2.346 33 L HA 0.866 5.202 4.340 -0.007 0.000 0.276 33 L C -0.065 176.686 176.870 -0.199 0.000 1.006 33 L CA 0.041 54.798 54.840 -0.139 0.000 0.817 33 L CB 1.577 43.562 42.059 -0.124 0.000 1.272 33 L HN 0.764 nan 8.230 nan 0.000 0.421 34 G N 2.904 111.476 108.800 -0.380 0.000 2.696 34 G HA2 0.618 4.574 3.960 -0.007 0.000 0.295 34 G HA3 0.618 4.574 3.960 -0.007 0.000 0.295 34 G C -1.971 172.589 174.900 -0.566 0.000 1.398 34 G CA -0.408 44.509 45.100 -0.304 0.000 0.920 34 G HN 0.317 nan 8.290 nan 0.000 0.492 35 F N 0.199 120.077 119.950 -0.120 0.000 2.532 35 F HA 0.603 5.125 4.527 -0.009 0.000 0.321 35 F C 0.394 176.163 175.800 -0.052 0.000 1.089 35 F CA -0.618 57.301 58.000 -0.135 0.000 0.926 35 F CB 3.126 41.966 39.000 -0.267 0.000 1.168 35 F HN 0.247 nan 8.300 nan 0.000 0.459 36 T N 4.503 119.159 114.554 0.169 0.000 2.864 36 T HA 0.327 4.673 4.350 -0.007 0.000 0.310 36 T C -0.844 173.896 174.700 0.067 0.000 1.040 36 T CA -0.406 61.743 62.100 0.082 0.000 0.977 36 T CB 0.638 69.525 68.868 0.031 0.000 0.976 36 T HN 0.299 nan 8.240 nan 0.000 0.459 37 L N 3.768 125.054 121.223 0.105 0.000 2.361 37 L HA 0.327 4.663 4.340 -0.007 0.000 0.278 37 L C 1.229 178.198 176.870 0.164 0.000 1.113 37 L CA 0.562 55.504 54.840 0.169 0.000 0.849 37 L CB 0.827 42.995 42.059 0.181 0.000 1.155 37 L HN 0.666 nan 8.230 nan 0.000 0.452 38 Q N 1.706 121.526 119.800 0.034 0.000 2.287 38 Q HA 0.126 4.461 4.340 -0.007 0.000 0.201 38 Q C -0.512 175.309 176.000 -0.298 0.000 0.946 38 Q CA 0.468 56.182 55.803 -0.149 0.000 0.868 38 Q CB 0.730 29.299 28.738 -0.282 0.000 0.967 38 Q HN 0.756 nan 8.270 nan 0.000 0.516 39 D N -1.079 119.247 120.400 -0.123 0.000 2.769 39 D HA 0.278 4.914 4.640 -0.007 0.000 0.219 39 D C -1.579 174.793 176.300 0.119 0.000 1.245 39 D CA -0.400 53.496 54.000 -0.173 0.000 0.801 39 D CB 1.475 42.199 40.800 -0.126 0.000 1.598 39 D HN 0.039 nan 8.370 nan 0.000 0.485 40 I N 3.744 124.454 120.570 0.233 0.000 2.291 40 I HA 0.155 4.321 4.170 -0.007 0.000 0.290 40 I C 1.482 177.726 176.117 0.211 0.000 1.050 40 I CA -0.568 60.813 61.300 0.135 0.000 1.245 40 I CB 1.605 39.567 38.000 -0.063 0.000 1.405 40 I HN 0.263 nan 8.210 nan 0.000 0.478 41 V N 5.221 125.211 119.914 0.126 0.000 2.379 41 V HA -0.055 4.061 4.120 -0.007 0.000 0.245 41 V C 0.823 177.042 176.094 0.209 0.000 1.044 41 V CA 1.417 63.799 62.300 0.137 0.000 1.036 41 V CB -0.385 31.477 31.823 0.064 0.000 0.664 41 V HN 0.702 nan 8.190 nan 0.000 0.453 42 K N -0.726 119.765 120.400 0.151 0.000 2.557 42 K HA 0.615 4.931 4.320 -0.007 0.000 0.257 42 K C -1.765 174.838 176.600 0.004 0.000 0.933 42 K CA -0.207 56.170 56.287 0.150 0.000 0.820 42 K CB 2.074 34.622 32.500 0.080 0.000 1.330 42 K HN 0.106 nan 8.250 nan 0.000 0.432 43 A N 3.328 126.175 122.820 0.045 0.000 2.409 43 A HA 0.284 4.600 4.320 -0.007 0.000 0.300 43 A C -1.331 176.271 177.584 0.030 0.000 1.273 43 A CA -0.583 51.427 52.037 -0.046 0.000 0.774 43 A CB 0.830 19.760 19.000 -0.117 0.000 1.144 43 A HN 0.637 nan 8.150 nan 0.000 0.472 44 D N 2.609 123.002 120.400 -0.012 0.000 2.347 44 D HA 0.227 4.863 4.640 -0.007 0.000 0.235 44 D C 1.247 177.542 176.300 -0.007 0.000 1.149 44 D CA 0.439 54.440 54.000 0.002 0.000 0.850 44 D CB 1.238 42.032 40.800 -0.011 0.000 1.061 44 D HN 0.442 nan 8.370 nan 0.000 0.487 45 S N 1.315 117.021 115.700 0.010 0.000 2.593 45 S HA -0.079 4.387 4.470 -0.007 0.000 0.217 45 S C 1.538 176.138 174.600 -0.001 0.000 0.966 45 S CA 0.438 58.640 58.200 0.003 0.000 0.914 45 S CB -0.035 63.173 63.200 0.013 0.000 0.776 45 S HN 0.324 nan 8.310 nan 0.000 0.523 46 S N 1.197 116.897 115.700 0.000 0.000 2.503 46 S HA 0.032 4.498 4.470 -0.007 0.000 0.217 46 S C 1.544 176.140 174.600 -0.006 0.000 0.999 46 S CA 0.588 58.787 58.200 -0.001 0.000 0.914 46 S CB -0.487 62.715 63.200 0.003 0.000 0.782 46 S HN 0.695 nan 8.310 nan 0.000 0.520 47 T N -2.161 112.385 114.554 -0.012 0.000 3.043 47 T HA 0.294 4.640 4.350 -0.007 0.000 0.272 47 T C 0.089 174.772 174.700 -0.029 0.000 0.990 47 T CA -0.279 61.811 62.100 -0.017 0.000 0.897 47 T CB -0.418 68.439 68.868 -0.017 0.000 1.111 47 T HN 0.185 nan 8.240 nan 0.000 0.529 48 N N 2.158 120.837 118.700 -0.035 0.000 2.714 48 N HA -0.129 4.607 4.740 -0.007 0.000 0.253 48 N C -0.914 174.539 175.510 -0.095 0.000 1.024 48 N CA 0.826 53.843 53.050 -0.054 0.000 0.726 48 N CB -1.181 37.284 38.487 -0.038 0.000 0.908 48 N HN 0.760 nan 8.380 nan 0.000 0.542 49 E N -0.759 119.373 120.200 -0.113 0.000 2.238 49 E HA 0.673 5.019 4.350 -0.007 0.000 0.267 49 E C -0.614 175.846 176.600 -0.232 0.000 0.887 49 E CA -0.859 55.436 56.400 -0.175 0.000 0.769 49 E CB 2.358 31.998 29.700 -0.100 0.000 1.187 49 E HN -0.034 nan 8.360 nan 0.000 0.416 50 V N 2.414 122.075 119.914 -0.421 0.000 2.735 50 V HA 0.292 4.408 4.120 -0.007 0.000 0.310 50 V C -1.162 174.769 176.094 -0.271 0.000 1.061 50 V CA -0.900 61.159 62.300 -0.403 0.000 0.913 50 V CB 2.206 33.693 31.823 -0.560 0.000 1.005 50 V HN 0.638 nan 8.190 nan 0.000 0.428 51 D N 3.753 124.090 120.400 -0.105 0.000 2.303 51 D HA 0.645 5.281 4.640 -0.007 0.000 0.236 51 D C -0.772 175.576 176.300 0.081 0.000 1.068 51 D CA -0.183 53.834 54.000 0.028 0.000 0.830 51 D CB 1.935 42.750 40.800 0.026 0.000 1.109 51 D HN 0.132 nan 8.370 nan 0.000 0.496 52 L N 1.879 123.223 121.223 0.202 0.000 2.346 52 L HA 0.513 4.849 4.340 -0.007 0.000 0.274 52 L C -0.655 176.307 176.870 0.154 0.000 1.007 52 L CA -0.958 54.020 54.840 0.230 0.000 0.818 52 L CB 2.221 44.519 42.059 0.400 0.000 1.284 52 L HN 0.135 nan 8.230 nan 0.000 0.424 53 V N 3.832 123.802 119.914 0.093 0.000 2.409 53 V HA 0.587 4.703 4.120 -0.007 0.000 0.291 53 V C -1.012 175.097 176.094 0.026 0.000 1.020 53 V CA -0.630 61.646 62.300 -0.040 0.000 0.848 53 V CB 1.109 32.896 31.823 -0.060 0.000 0.990 53 V HN 0.694 nan 8.190 nan 0.000 0.430 54 Y N 3.234 123.571 120.300 0.062 0.000 2.625 54 Y HA 0.806 5.353 4.550 -0.004 0.000 0.338 54 Y C -1.778 174.232 175.900 0.182 0.000 1.123 54 Y CA -1.894 56.233 58.100 0.045 0.000 1.046 54 Y CB 1.229 39.759 38.460 0.118 0.000 1.299 54 Y HN 0.409 nan 8.280 nan 0.000 0.464 55 Y N 0.886 121.319 120.300 0.222 0.000 2.330 55 Y HA 0.425 4.970 4.550 -0.008 0.000 0.336 55 Y C -0.086 175.882 175.900 0.114 0.000 1.036 55 Y CA -1.966 56.181 58.100 0.078 0.000 1.125 55 Y CB 1.733 40.191 38.460 -0.003 0.000 1.194 55 Y HN 0.763 nan 8.280 nan 0.000 0.469 56 E N 3.296 123.578 120.200 0.136 0.000 2.070 56 E HA 0.146 4.492 4.350 -0.007 0.000 0.261 56 E C -0.795 175.627 176.600 -0.296 0.000 0.926 56 E CA -0.509 55.760 56.400 -0.219 0.000 0.760 56 E CB 0.604 30.230 29.700 -0.123 0.000 1.133 56 E HN 0.676 nan 8.360 nan 0.000 0.420 57 Q N 3.463 123.079 119.800 -0.307 0.000 2.286 57 Q HA 0.056 4.392 4.340 -0.007 0.000 0.267 57 Q C -0.853 175.048 176.000 -0.164 0.000 1.028 57 Q CA 0.339 56.024 55.803 -0.197 0.000 0.901 57 Q CB 0.715 29.372 28.738 -0.135 0.000 1.183 57 Q HN 0.549 nan 8.270 nan 0.000 0.392 58 Q N 3.584 123.371 119.800 -0.022 0.000 2.353 58 Q HA 0.544 4.880 4.340 -0.007 0.000 0.268 58 Q C -1.126 175.030 176.000 0.259 0.000 1.045 58 Q CA -0.656 55.257 55.803 0.183 0.000 0.811 58 Q CB 2.741 31.713 28.738 0.389 0.000 1.305 58 Q HN 0.470 nan 8.270 nan 0.000 0.447 59 R N 2.368 123.052 120.500 0.307 0.000 2.564 59 R HA 0.570 4.906 4.340 -0.007 0.000 0.284 59 R C -2.021 174.498 176.300 0.365 0.000 1.031 59 R CA -0.404 55.784 56.100 0.146 0.000 0.904 59 R CB 1.341 31.642 30.300 0.003 0.000 1.199 59 R HN 0.772 nan 8.270 nan 0.000 0.443 60 W N 2.317 123.638 121.300 0.034 0.000 3.018 60 W HA 0.568 5.223 4.660 -0.008 0.000 0.352 60 W C -1.851 174.652 176.519 -0.027 0.000 1.230 60 W CA -1.108 56.250 57.345 0.022 0.000 1.162 60 W CB 1.036 30.550 29.460 0.090 0.000 1.483 60 W HN 0.437 nan 8.180 nan 0.000 0.584 61 K N 1.919 122.376 120.400 0.094 0.000 2.507 61 K HA 0.620 4.936 4.320 -0.007 0.000 0.251 61 K C -1.830 174.745 176.600 -0.041 0.000 0.943 61 K CA -0.570 55.682 56.287 -0.059 0.000 0.794 61 K CB 1.396 33.852 32.500 -0.073 0.000 1.188 61 K HN 0.736 nan 8.250 nan 0.000 0.428 62 L N 3.777 124.945 121.223 -0.092 0.000 2.346 62 L HA 0.369 4.705 4.340 -0.007 0.000 0.276 62 L C 0.841 177.663 176.870 -0.080 0.000 1.006 62 L CA -1.106 53.651 54.840 -0.138 0.000 0.817 62 L CB 1.661 43.582 42.059 -0.229 0.000 1.272 62 L HN 0.677 nan 8.230 nan 0.000 0.421 63 N N 0.573 119.238 118.700 -0.058 0.000 2.289 63 N HA -0.142 4.594 4.740 -0.007 0.000 0.184 63 N C 1.661 177.182 175.510 0.018 0.000 1.016 63 N CA 1.490 54.529 53.050 -0.018 0.000 0.872 63 N CB -0.004 38.482 38.487 -0.002 0.000 0.973 63 N HN 0.722 nan 8.380 nan 0.000 0.433 64 S N -0.474 115.242 115.700 0.027 0.000 2.561 64 S HA 0.119 4.585 4.470 -0.007 0.000 0.225 64 S C 1.426 176.084 174.600 0.097 0.000 0.977 64 S CA 0.180 58.425 58.200 0.074 0.000 0.926 64 S CB -0.124 63.143 63.200 0.112 0.000 0.769 64 S HN 0.215 nan 8.310 nan 0.000 0.533 65 L N 0.344 121.622 121.223 0.092 0.000 2.857 65 L HA 0.442 4.778 4.340 -0.007 0.000 0.249 65 L C 0.278 177.290 176.870 0.237 0.000 1.172 65 L CA -0.168 54.773 54.840 0.168 0.000 0.980 65 L CB -0.004 42.145 42.059 0.150 0.000 1.299 65 L HN 0.247 nan 8.230 nan 0.000 0.535 66 M N 0.488 120.165 119.600 0.128 0.000 2.233 66 M HA 0.233 4.709 4.480 -0.007 0.000 0.350 66 M C -0.686 175.769 176.300 0.258 0.000 1.176 66 M CA 0.170 55.506 55.300 0.060 0.000 1.150 66 M CB 0.717 33.310 32.600 -0.010 0.000 1.530 66 M HN 0.142 nan 8.290 nan 0.000 0.459 67 W N 1.177 122.513 121.300 0.059 0.000 3.042 67 W HA 0.548 5.204 4.660 -0.007 0.000 0.342 67 W C -1.756 174.857 176.519 0.157 0.000 1.240 67 W CA -1.006 56.394 57.345 0.092 0.000 1.166 67 W CB 0.538 29.977 29.460 -0.035 0.000 1.469 67 W HN 0.397 nan 8.180 nan 0.000 0.579 68 D N 2.046 122.686 120.400 0.400 0.000 2.359 68 D HA 0.338 4.974 4.640 -0.007 0.000 0.230 68 D C -1.538 175.003 176.300 0.401 0.000 1.118 68 D CA -2.524 51.618 54.000 0.236 0.000 0.844 68 D CB 1.932 42.837 40.800 0.175 0.000 1.059 68 D HN 0.035 nan 8.370 nan 0.000 0.493 69 P HA -0.120 nan 4.420 nan 0.000 0.217 69 P C 0.741 178.169 177.300 0.213 0.000 1.148 69 P CA 0.959 64.215 63.100 0.260 0.000 0.828 69 P CB 0.328 31.982 31.700 -0.077 0.000 0.783 70 N N -0.873 117.895 118.700 0.113 0.000 2.289 70 N HA -0.130 4.606 4.740 -0.007 0.000 0.184 70 N C 1.407 176.942 175.510 0.043 0.000 1.016 70 N CA 0.879 53.967 53.050 0.063 0.000 0.872 70 N CB -0.450 38.053 38.487 0.027 0.000 0.973 70 N HN 0.160 nan 8.380 nan 0.000 0.433 71 E N -0.874 119.358 120.200 0.054 0.000 2.481 71 E HA -0.012 4.334 4.350 -0.007 0.000 0.195 71 E C -0.130 176.210 176.600 -0.433 0.000 1.047 71 E CA 0.528 56.818 56.400 -0.184 0.000 0.867 71 E CB 0.164 29.720 29.700 -0.240 0.000 0.858 71 E HN 0.550 nan 8.360 nan 0.000 0.513 72 Y N -0.483 119.853 120.300 0.060 0.000 2.666 72 Y HA 0.326 4.872 4.550 -0.006 0.000 0.264 72 Y C 1.012 176.930 175.900 0.029 0.000 1.054 72 Y CA -0.197 57.909 58.100 0.010 0.000 1.121 72 Y CB 1.069 39.497 38.460 -0.054 0.000 1.190 72 Y HN 0.015 nan 8.280 nan 0.000 0.587 73 G N 1.439 110.313 108.800 0.123 0.000 2.273 73 G HA2 -0.371 3.585 3.960 -0.007 0.000 0.280 73 G HA3 -0.371 3.585 3.960 -0.007 0.000 0.280 73 G C 0.426 175.394 174.900 0.114 0.000 1.047 73 G CA 0.571 45.735 45.100 0.106 0.000 0.869 73 G HN 0.580 nan 8.290 nan 0.000 0.502 74 N N -2.244 116.532 118.700 0.128 0.000 2.800 74 N HA -0.183 4.553 4.740 -0.007 0.000 0.250 74 N C 0.605 176.202 175.510 0.145 0.000 1.078 74 N CA 1.487 54.602 53.050 0.108 0.000 0.804 74 N CB -1.242 37.281 38.487 0.059 0.000 1.135 74 N HN 0.766 nan 8.380 nan 0.000 0.565 75 I N 1.528 122.231 120.570 0.221 0.000 2.517 75 I HA -0.023 4.143 4.170 -0.007 0.000 0.285 75 I C 1.866 178.258 176.117 0.458 0.000 1.106 75 I CA 0.559 62.017 61.300 0.263 0.000 1.402 75 I CB 0.771 38.877 38.000 0.176 0.000 1.399 75 I HN 0.158 nan 8.210 nan 0.000 0.535 76 T N 0.564 115.327 114.554 0.348 0.000 3.014 76 T HA 0.145 4.491 4.350 -0.007 0.000 0.250 76 T C 0.157 175.152 174.700 0.491 0.000 1.060 76 T CA -0.166 62.121 62.100 0.311 0.000 1.040 76 T CB 0.022 68.969 68.868 0.131 0.000 0.971 76 T HN 0.700 nan 8.240 nan 0.000 0.497 77 D N 0.494 121.211 120.400 0.529 0.000 2.653 77 D HA 0.441 5.077 4.640 -0.007 0.000 0.258 77 D C -1.216 175.320 176.300 0.394 0.000 1.252 77 D CA -0.834 53.440 54.000 0.455 0.000 0.777 77 D CB 1.446 42.353 40.800 0.178 0.000 1.339 77 D HN 0.341 nan 8.370 nan 0.000 0.422 78 F N -1.944 118.106 119.950 0.167 0.000 2.645 78 F HA 0.757 5.279 4.527 -0.008 0.000 0.310 78 F C -1.325 174.511 175.800 0.060 0.000 1.102 78 F CA -1.138 56.893 58.000 0.052 0.000 0.952 78 F CB 1.300 40.264 39.000 -0.060 0.000 1.326 78 F HN 0.055 nan 8.300 nan 0.000 0.456 79 R N 0.980 121.605 120.500 0.208 0.000 2.540 79 R HA 0.770 5.106 4.340 -0.007 0.000 0.287 79 R C -0.918 175.534 176.300 0.253 0.000 0.980 79 R CA -0.900 55.264 56.100 0.108 0.000 0.966 79 R CB 1.180 31.528 30.300 0.081 0.000 1.106 79 R HN 0.919 nan 8.270 nan 0.000 0.480 80 T N -0.613 114.033 114.554 0.153 0.000 3.012 80 T HA 0.170 4.516 4.350 -0.007 0.000 0.330 80 T C -0.820 173.911 174.700 0.051 0.000 1.321 80 T CA -0.449 61.761 62.100 0.182 0.000 1.067 80 T CB 1.142 70.243 68.868 0.388 0.000 1.235 80 T HN 0.590 nan 8.240 nan 0.000 0.479 81 S N 2.772 118.478 115.700 0.010 0.000 2.563 81 S HA 0.269 4.735 4.470 -0.007 0.000 0.294 81 S C 1.727 176.274 174.600 -0.089 0.000 1.279 81 S CA 0.364 58.544 58.200 -0.033 0.000 1.069 81 S CB 0.155 63.327 63.200 -0.046 0.000 0.828 81 S HN 0.982 nan 8.310 nan 0.000 0.497 82 A N 4.827 127.568 122.820 -0.132 0.000 2.070 82 A HA 0.160 4.476 4.320 -0.007 0.000 0.220 82 A C 2.306 179.765 177.584 -0.209 0.000 1.159 82 A CA 1.523 53.388 52.037 -0.287 0.000 0.656 82 A CB -1.086 17.563 19.000 -0.586 0.000 0.800 82 A HN 1.305 nan 8.150 nan 0.000 0.453 83 A N -0.306 122.433 122.820 -0.134 0.000 2.067 83 A HA -0.081 4.235 4.320 -0.007 0.000 0.219 83 A C 1.591 179.110 177.584 -0.108 0.000 1.158 83 A CA 1.585 53.559 52.037 -0.105 0.000 0.661 83 A CB -0.332 18.624 19.000 -0.073 0.000 0.801 83 A HN 0.404 nan 8.150 nan 0.000 0.452 84 D N -0.235 120.075 120.400 -0.150 0.000 2.234 84 D HA 0.080 4.716 4.640 -0.007 0.000 0.205 84 D C 0.995 177.186 176.300 -0.182 0.000 0.962 84 D CA 0.911 54.765 54.000 -0.244 0.000 0.855 84 D CB -0.012 40.532 40.800 -0.427 0.000 0.951 84 D HN 0.715 nan 8.370 nan 0.000 0.500 85 I N -4.266 116.272 120.570 -0.053 0.000 3.023 85 I HA 0.470 4.636 4.170 -0.007 0.000 0.312 85 I C -0.409 175.825 176.117 0.195 0.000 1.056 85 I CA -1.461 59.921 61.300 0.136 0.000 1.033 85 I CB 1.385 39.522 38.000 0.227 0.000 1.233 85 I HN -0.210 nan 8.210 nan 0.000 0.462 86 W N 3.353 124.761 121.300 0.181 0.000 2.190 86 W HA 0.502 5.161 4.660 -0.002 0.000 0.330 86 W C -0.394 176.183 176.519 0.097 0.000 1.299 86 W CA 0.557 57.995 57.345 0.155 0.000 1.215 86 W CB 0.872 30.508 29.460 0.293 0.000 1.147 86 W HN 0.771 nan 8.180 nan 0.000 0.563 87 T N 3.885 117.819 114.554 -1.034 0.000 2.903 87 T HA 0.579 4.925 4.350 -0.007 0.000 0.299 87 T C -2.759 170.788 174.700 -1.921 0.000 1.093 87 T CA -2.323 59.049 62.100 -1.214 0.000 1.002 87 T CB 1.645 70.157 68.868 -0.593 0.000 1.127 87 T HN 0.199 nan 8.240 nan 0.000 0.488 88 P HA 0.231 nan 4.420 nan 0.000 0.271 88 P C -0.132 176.977 177.300 -0.319 0.000 1.218 88 P CA -0.279 62.325 63.100 -0.826 0.000 0.780 88 P CB 0.375 31.816 31.700 -0.432 0.000 0.901 89 D N 2.757 123.135 120.400 -0.036 0.000 3.060 89 D HA 0.042 4.678 4.640 -0.007 0.000 0.245 89 D C -0.027 176.388 176.300 0.192 0.000 1.274 89 D CA -0.115 53.939 54.000 0.090 0.000 0.864 89 D CB -0.452 40.461 40.800 0.189 0.000 1.073 89 D HN 0.119 nan 8.370 nan 0.000 0.473 90 I N 1.299 121.963 120.570 0.157 0.000 2.517 90 I HA 0.099 4.265 4.170 -0.007 0.000 0.285 90 I C 0.363 176.647 176.117 0.279 0.000 1.106 90 I CA 0.265 61.705 61.300 0.232 0.000 1.402 90 I CB 0.209 38.322 38.000 0.189 0.000 1.399 90 I HN -0.036 nan 8.210 nan 0.000 0.535 91 T N 4.672 119.423 114.554 0.329 0.000 2.876 91 T HA 0.607 4.953 4.350 -0.007 0.000 0.289 91 T C 0.150 174.949 174.700 0.165 0.000 1.014 91 T CA -0.638 61.627 62.100 0.276 0.000 0.986 91 T CB 2.059 71.107 68.868 0.301 0.000 1.021 91 T HN 0.706 nan 8.240 nan 0.000 0.458 92 A N 1.500 124.304 122.820 -0.026 0.000 2.477 92 A HA 0.391 4.707 4.320 -0.007 0.000 0.246 92 A C 0.294 177.870 177.584 -0.014 0.000 1.078 92 A CA -0.102 51.654 52.037 -0.469 0.000 0.770 92 A CB -0.129 18.567 19.000 -0.507 0.000 1.011 92 A HN 0.891 nan 8.150 nan 0.000 0.494 93 Y N 1.315 121.516 120.300 -0.165 0.000 2.475 93 Y HA 0.016 4.561 4.550 -0.008 0.000 0.289 93 Y C 1.929 177.841 175.900 0.020 0.000 1.121 93 Y CA 0.948 59.065 58.100 0.028 0.000 1.257 93 Y CB -0.104 38.370 38.460 0.024 0.000 1.026 93 Y HN 0.726 nan 8.280 nan 0.000 0.555 94 S N -1.377 114.384 115.700 0.103 0.000 2.809 94 S HA 0.208 4.674 4.470 -0.007 0.000 0.248 94 S C 0.281 174.950 174.600 0.114 0.000 1.071 94 S CA -0.467 57.796 58.200 0.106 0.000 1.059 94 S CB -0.532 62.740 63.200 0.120 0.000 0.923 94 S HN 0.159 nan 8.310 nan 0.000 0.516 95 S N 1.501 117.245 115.700 0.074 0.000 2.579 95 S HA 0.322 4.788 4.470 -0.007 0.000 0.275 95 S C 1.004 175.646 174.600 0.071 0.000 1.345 95 S CA 0.385 58.642 58.200 0.096 0.000 1.031 95 S CB 0.814 64.050 63.200 0.060 0.000 0.892 95 S HN 0.618 nan 8.310 nan 0.000 0.529 96 T N -0.903 113.691 114.554 0.068 0.000 3.003 96 T HA 0.405 4.751 4.350 -0.007 0.000 0.261 96 T C 0.359 175.071 174.700 0.021 0.000 1.003 96 T CA -0.485 61.635 62.100 0.034 0.000 0.917 96 T CB -0.121 68.760 68.868 0.022 0.000 1.084 96 T HN 0.671 nan 8.240 nan 0.000 0.522 97 R N 1.067 121.584 120.500 0.028 0.000 2.740 97 R HA 0.566 4.902 4.340 -0.007 0.000 0.273 97 R C -3.173 173.135 176.300 0.014 0.000 0.998 97 R CA -2.059 54.050 56.100 0.016 0.000 0.900 97 R CB 1.408 31.721 30.300 0.020 0.000 1.223 97 R HN 0.031 nan 8.270 nan 0.000 0.466 98 P HA 0.006 nan 4.420 nan 0.000 0.264 98 P C -0.489 176.820 177.300 0.016 0.000 1.193 98 P CA -0.288 62.808 63.100 -0.008 0.000 0.763 98 P CB 0.406 32.095 31.700 -0.019 0.000 0.810 99 V N 3.779 123.713 119.914 0.033 0.000 2.843 99 V HA -0.120 3.996 4.120 -0.007 0.000 0.305 99 V C 0.762 176.870 176.094 0.023 0.000 1.120 99 V CA 0.601 62.933 62.300 0.054 0.000 1.254 99 V CB -0.560 31.318 31.823 0.092 0.000 0.901 99 V HN 0.520 nan 8.190 nan 0.000 0.503 100 Q N 2.516 122.320 119.800 0.008 0.000 2.333 100 Q HA 0.502 4.838 4.340 -0.007 0.000 0.265 100 Q C -0.975 175.008 176.000 -0.029 0.000 0.989 100 Q CA -0.682 55.115 55.803 -0.009 0.000 0.842 100 Q CB 2.225 30.956 28.738 -0.012 0.000 1.262 100 Q HN 0.648 nan 8.270 nan 0.000 0.451 101 V N 4.583 124.485 119.914 -0.020 0.000 2.530 101 V HA 0.100 4.216 4.120 -0.007 0.000 0.282 101 V C 0.831 176.901 176.094 -0.040 0.000 1.048 101 V CA 0.151 62.432 62.300 -0.031 0.000 0.997 101 V CB 0.825 32.646 31.823 -0.003 0.000 0.987 101 V HN 0.793 nan 8.190 nan 0.000 0.477 102 L N 3.277 124.464 121.223 -0.059 0.000 2.731 102 L HA 0.235 4.571 4.340 -0.007 0.000 0.240 102 L C 0.852 177.685 176.870 -0.062 0.000 1.120 102 L CA 0.180 54.988 54.840 -0.054 0.000 0.913 102 L CB 0.429 42.457 42.059 -0.052 0.000 1.213 102 L HN 0.766 nan 8.230 nan 0.000 0.515 103 S N -0.486 115.168 115.700 -0.077 0.000 2.607 103 S HA 0.690 5.156 4.470 -0.007 0.000 0.303 103 S C -2.744 171.833 174.600 -0.039 0.000 1.086 103 S CA -1.433 56.714 58.200 -0.088 0.000 0.995 103 S CB 1.586 64.685 63.200 -0.168 0.000 1.084 103 S HN -0.163 nan 8.310 nan 0.000 0.507 104 P HA 0.186 nan 4.420 nan 0.000 0.271 104 P C -0.841 176.500 177.300 0.069 0.000 1.216 104 P CA -0.251 62.858 63.100 0.014 0.000 0.776 104 P CB 0.315 32.020 31.700 0.007 0.000 0.881 105 Q N 2.683 122.544 119.800 0.103 0.000 2.837 105 Q HA 0.311 4.647 4.340 -0.007 0.000 0.235 105 Q C -0.067 176.032 176.000 0.165 0.000 1.348 105 Q CA 0.309 56.239 55.803 0.212 0.000 0.990 105 Q CB -0.463 28.365 28.738 0.149 0.000 1.570 105 Q HN 0.495 nan 8.270 nan 0.000 0.575 106 I N 0.475 121.181 120.570 0.227 0.000 2.533 106 I HA 0.557 4.723 4.170 -0.007 0.000 0.290 106 I C -0.394 175.845 176.117 0.202 0.000 1.056 106 I CA -0.978 60.400 61.300 0.129 0.000 1.057 106 I CB 2.093 40.138 38.000 0.075 0.000 1.240 106 I HN 0.236 nan 8.210 nan 0.000 0.423 107 A N 5.549 128.421 122.820 0.086 0.000 2.311 107 A HA 0.878 5.194 4.320 -0.007 0.000 0.334 107 A C -0.834 176.729 177.584 -0.036 0.000 1.139 107 A CA -0.565 51.514 52.037 0.071 0.000 0.830 107 A CB 1.537 20.502 19.000 -0.058 0.000 1.234 107 A HN 0.419 nan 8.150 nan 0.000 0.483 108 V N 1.441 121.302 119.914 -0.088 0.000 2.384 108 V HA 0.446 4.562 4.120 -0.007 0.000 0.287 108 V C -0.503 175.433 176.094 -0.264 0.000 1.020 108 V CA -0.439 61.767 62.300 -0.157 0.000 0.850 108 V CB 1.302 33.067 31.823 -0.095 0.000 0.987 108 V HN 0.609 nan 8.190 nan 0.000 0.436 109 V N 4.329 123.992 119.914 -0.418 0.000 2.417 109 V HA 0.610 4.726 4.120 -0.007 0.000 0.291 109 V C 0.431 176.409 176.094 -0.195 0.000 1.024 109 V CA -0.392 61.660 62.300 -0.414 0.000 0.861 109 V CB 1.930 33.368 31.823 -0.641 0.000 0.985 109 V HN 1.012 nan 8.190 nan 0.000 0.436 110 T N -0.420 114.037 114.554 -0.162 0.000 2.952 110 T HA 0.392 4.738 4.350 -0.007 0.000 0.286 110 T C 1.068 175.424 174.700 -0.574 0.000 1.024 110 T CA -0.035 61.958 62.100 -0.178 0.000 1.029 110 T CB 1.138 69.880 68.868 -0.210 0.000 1.094 110 T HN 0.892 nan 8.240 nan 0.000 0.515 111 H N -0.118 118.366 119.070 -0.976 0.000 2.518 111 H HA -0.007 4.545 4.556 -0.007 0.000 0.289 111 H C 1.252 176.037 175.328 -0.906 0.000 1.051 111 H CA 1.473 56.442 56.048 -1.798 0.000 1.280 111 H CB -0.262 28.617 29.762 -1.471 0.000 1.380 111 H HN 0.694 nan 8.280 nan 0.000 0.566 112 D N -0.321 119.519 120.400 -0.934 0.000 2.340 112 D HA 0.074 4.710 4.640 -0.007 0.000 0.220 112 D C 1.507 177.603 176.300 -0.339 0.000 1.039 112 D CA 0.541 54.199 54.000 -0.571 0.000 0.866 112 D CB -0.207 40.266 40.800 -0.545 0.000 0.913 112 D HN 0.643 nan 8.370 nan 0.000 0.523 113 G N -0.010 108.602 108.800 -0.313 0.000 2.176 113 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.232 113 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.232 113 G C 0.229 175.002 174.900 -0.211 0.000 0.986 113 G CA 0.098 45.094 45.100 -0.174 0.000 0.643 113 G HN 0.384 nan 8.290 nan 0.000 0.522 114 S N -0.275 115.261 115.700 -0.274 0.000 2.549 114 S HA 0.504 4.970 4.470 -0.007 0.000 0.279 114 S C 0.437 174.804 174.600 -0.388 0.000 1.321 114 S CA 0.067 58.081 58.200 -0.310 0.000 1.054 114 S CB 1.614 64.647 63.200 -0.278 0.000 0.899 114 S HN 0.781 nan 8.310 nan 0.000 0.497 115 V N 4.958 124.506 119.914 -0.611 0.000 2.487 115 V HA 0.465 4.581 4.120 -0.007 0.000 0.298 115 V C -0.280 175.383 176.094 -0.719 0.000 1.028 115 V CA -0.740 61.098 62.300 -0.769 0.000 0.860 115 V CB 1.516 32.584 31.823 -1.257 0.000 0.991 115 V HN 0.846 nan 8.190 nan 0.000 0.427 116 M N 6.088 125.446 119.600 -0.405 0.000 2.205 116 M HA 0.700 5.176 4.480 -0.007 0.000 0.344 116 M C -1.660 174.604 176.300 -0.060 0.000 1.085 116 M CA -0.368 54.798 55.300 -0.223 0.000 1.001 116 M CB 1.242 33.755 32.600 -0.145 0.000 1.626 116 M HN 0.556 nan 8.290 nan 0.000 0.442 117 F N 7.077 126.939 119.950 -0.148 0.000 2.617 117 F HA 0.615 5.135 4.527 -0.011 0.000 0.325 117 F C -1.765 174.031 175.800 -0.007 0.000 1.179 117 F CA -1.247 56.736 58.000 -0.028 0.000 0.965 117 F CB 1.188 40.271 39.000 0.139 0.000 1.232 117 F HN 0.554 nan 8.300 nan 0.000 0.461 118 I N 8.419 128.716 120.570 -0.454 0.000 2.750 118 I HA 0.255 4.421 4.170 -0.007 0.000 0.279 118 I C -2.455 173.331 176.117 -0.552 0.000 1.206 118 I CA -1.613 59.426 61.300 -0.435 0.000 1.101 118 I CB 0.959 38.815 38.000 -0.240 0.000 1.431 118 I HN 0.301 nan 8.210 nan 0.000 0.551 119 P HA 0.215 nan 4.420 nan 0.000 0.276 119 P C -0.186 176.954 177.300 -0.266 0.000 1.235 119 P CA -0.095 62.708 63.100 -0.494 0.000 0.772 119 P CB 1.424 32.831 31.700 -0.490 0.000 0.871 120 A N 4.363 127.040 122.820 -0.238 0.000 2.409 120 A HA 0.336 4.652 4.320 -0.007 0.000 0.262 120 A C 0.099 177.595 177.584 -0.147 0.000 1.113 120 A CA -0.115 51.861 52.037 -0.102 0.000 0.790 120 A CB 0.089 19.021 19.000 -0.113 0.000 1.046 120 A HN 0.593 nan 8.150 nan 0.000 0.496 121 Q N 0.729 120.355 119.800 -0.290 0.000 2.389 121 Q HA 0.456 4.792 4.340 -0.007 0.000 0.277 121 Q C -0.743 175.004 176.000 -0.422 0.000 1.082 121 Q CA -0.746 54.841 55.803 -0.361 0.000 0.810 121 Q CB 2.875 31.390 28.738 -0.371 0.000 1.374 121 Q HN 0.786 nan 8.270 nan 0.000 0.422 122 R N 2.172 122.552 120.500 -0.199 0.000 2.338 122 R HA 0.540 4.876 4.340 -0.007 0.000 0.317 122 R C -1.654 174.638 176.300 -0.013 0.000 0.968 122 R CA -0.558 55.476 56.100 -0.110 0.000 0.849 122 R CB 0.726 30.998 30.300 -0.047 0.000 1.128 122 R HN 0.566 nan 8.270 nan 0.000 0.448 123 L N 3.005 124.286 121.223 0.096 0.000 2.381 123 L HA 0.416 4.752 4.340 -0.007 0.000 0.274 123 L C -1.145 175.885 176.870 0.266 0.000 0.988 123 L CA -0.037 54.942 54.840 0.232 0.000 0.824 123 L CB 2.337 44.663 42.059 0.446 0.000 1.263 123 L HN 0.534 nan 8.230 nan 0.000 0.410 124 S N 5.358 121.172 115.700 0.190 0.000 2.475 124 S HA 0.701 5.167 4.470 -0.007 0.000 0.281 124 S C -0.650 174.086 174.600 0.228 0.000 1.198 124 S CA -0.321 57.967 58.200 0.148 0.000 1.063 124 S CB 0.218 63.452 63.200 0.057 0.000 0.972 124 S HN 0.503 nan 8.310 nan 0.000 0.486 125 F N 0.114 120.068 119.950 0.006 0.000 2.675 125 F HA 0.693 5.214 4.527 -0.009 0.000 0.324 125 F C -0.782 175.013 175.800 -0.008 0.000 1.106 125 F CA -1.716 56.278 58.000 -0.011 0.000 0.970 125 F CB 0.985 39.963 39.000 -0.036 0.000 1.385 125 F HN 0.238 nan 8.300 nan 0.000 0.489 126 M N 2.850 122.495 119.600 0.075 0.000 2.194 126 M HA 0.383 4.859 4.480 -0.007 0.000 0.347 126 M C -0.906 175.336 176.300 -0.097 0.000 1.439 126 M CA -0.078 55.206 55.300 -0.026 0.000 1.131 126 M CB 0.579 33.217 32.600 0.064 0.000 1.733 126 M HN 0.711 nan 8.290 nan 0.000 0.467 127 c N 3.832 122.313 118.600 -0.199 0.000 2.947 127 c HA 0.324 4.890 4.570 -0.007 0.000 0.401 127 c C -1.383 172.652 174.090 -0.093 0.000 1.019 127 c CA -0.946 55.281 56.329 -0.171 0.000 1.230 127 c CB 1.318 43.565 42.510 -0.437 0.000 1.644 127 c HN 0.892 nan 8.230 nan 0.000 0.523 128 D N 6.788 127.170 120.400 -0.031 0.000 2.380 128 D HA 0.404 5.040 4.640 -0.007 0.000 0.230 128 D C -1.368 174.914 176.300 -0.029 0.000 1.154 128 D CA -1.812 52.172 54.000 -0.027 0.000 0.859 128 D CB 1.407 42.197 40.800 -0.017 0.000 1.045 128 D HN 0.535 nan 8.370 nan 0.000 0.495 129 P HA 0.070 nan 4.420 nan 0.000 0.255 129 P C -0.294 176.948 177.300 -0.096 0.000 1.427 129 P CA -0.288 62.774 63.100 -0.065 0.000 0.863 129 P CB -0.252 31.448 31.700 -0.000 0.000 1.444 130 T N 0.660 115.171 114.554 -0.072 0.000 2.908 130 T HA 0.318 4.664 4.350 -0.007 0.000 0.301 130 T C 1.501 176.144 174.700 -0.094 0.000 1.019 130 T CA 1.371 63.434 62.100 -0.063 0.000 1.152 130 T CB 0.015 68.858 68.868 -0.042 0.000 0.966 130 T HN 0.379 nan 8.240 nan 0.000 0.540 131 G N 1.990 110.743 108.800 -0.079 0.000 2.175 131 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.244 131 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.244 131 G C 1.050 175.880 174.900 -0.117 0.000 0.982 131 G CA 0.161 45.208 45.100 -0.088 0.000 0.641 131 G HN 0.685 nan 8.290 nan 0.000 0.527 132 V N 1.979 121.810 119.914 -0.138 0.000 2.594 132 V HA -0.027 4.089 4.120 -0.007 0.000 0.253 132 V C 2.069 178.158 176.094 -0.009 0.000 1.069 132 V CA 2.690 64.907 62.300 -0.139 0.000 1.082 132 V CB -0.155 31.604 31.823 -0.106 0.000 0.680 132 V HN 0.688 nan 8.190 nan 0.000 0.469 133 D N -0.201 120.199 120.400 -0.001 0.000 2.413 133 D HA 0.064 4.700 4.640 -0.007 0.000 0.237 133 D C 0.500 176.797 176.300 -0.005 0.000 1.171 133 D CA 0.657 54.665 54.000 0.013 0.000 0.839 133 D CB 0.114 40.924 40.800 0.017 0.000 0.950 133 D HN 0.587 nan 8.370 nan 0.000 0.499 134 S N -1.613 114.074 115.700 -0.020 0.000 2.697 134 S HA 0.279 4.745 4.470 -0.007 0.000 0.289 134 S C 0.804 175.389 174.600 -0.025 0.000 1.149 134 S CA -0.793 57.394 58.200 -0.023 0.000 0.850 134 S CB 2.561 65.743 63.200 -0.030 0.000 1.151 134 S HN -0.037 nan 8.310 nan 0.000 0.491 135 E N 0.276 120.464 120.200 -0.020 0.000 2.110 135 E HA -0.158 4.188 4.350 -0.007 0.000 0.193 135 E C 1.267 177.852 176.600 -0.026 0.000 0.988 135 E CA 1.404 57.793 56.400 -0.018 0.000 0.804 135 E CB -0.059 29.633 29.700 -0.013 0.000 0.745 135 E HN 0.641 nan 8.360 nan 0.000 0.458 136 E N 0.082 120.262 120.200 -0.034 0.000 2.150 136 E HA 0.007 4.353 4.350 -0.007 0.000 0.193 136 E C 1.220 177.781 176.600 -0.065 0.000 0.985 136 E CA 0.913 57.288 56.400 -0.041 0.000 0.814 136 E CB -0.337 29.339 29.700 -0.040 0.000 0.752 136 E HN 0.380 nan 8.360 nan 0.000 0.466 137 G N 0.547 109.294 108.800 -0.089 0.000 2.725 137 G HA2 -0.028 3.928 3.960 -0.007 0.000 0.220 137 G HA3 -0.028 3.928 3.960 -0.007 0.000 0.220 137 G C -0.403 174.357 174.900 -0.234 0.000 1.357 137 G CA -0.247 44.755 45.100 -0.164 0.000 0.866 137 G HN 0.559 nan 8.290 nan 0.000 0.548 138 A N -1.102 121.452 122.820 -0.445 0.000 2.337 138 A HA 0.946 5.262 4.320 -0.007 0.000 0.331 138 A C 0.155 177.531 177.584 -0.348 0.000 1.137 138 A CA 0.537 52.312 52.037 -0.436 0.000 0.807 138 A CB 1.721 20.359 19.000 -0.602 0.000 1.250 138 A HN 1.627 nan 8.150 nan 0.000 0.468 139 T N 0.735 115.212 114.554 -0.128 0.000 2.812 139 T HA 0.552 4.898 4.350 -0.007 0.000 0.282 139 T C -0.780 173.986 174.700 0.110 0.000 0.990 139 T CA -0.195 61.917 62.100 0.021 0.000 0.960 139 T CB 0.598 69.474 68.868 0.013 0.000 0.948 139 T HN 0.723 nan 8.240 nan 0.000 0.438 140 c N 2.260 121.002 118.600 0.236 0.000 2.889 140 c HA 1.015 5.581 4.570 -0.007 0.000 0.307 140 c C -0.157 174.077 174.090 0.239 0.000 1.251 140 c CA -0.593 55.895 56.329 0.265 0.000 1.593 140 c CB 1.397 44.121 42.510 0.358 0.000 2.104 140 c HN 1.088 nan 8.230 nan 0.000 0.476 141 A N 0.667 123.629 122.820 0.236 0.000 2.549 141 A HA 0.894 5.210 4.320 -0.007 0.000 0.297 141 A C -1.607 175.981 177.584 0.006 0.000 1.061 141 A CA -0.467 51.616 52.037 0.077 0.000 0.690 141 A CB 1.640 20.664 19.000 0.040 0.000 1.287 141 A HN 1.441 nan 8.150 nan 0.000 0.402 142 V N 1.576 121.344 119.914 -0.242 0.000 2.817 142 V HA 0.557 4.673 4.120 -0.007 0.000 0.303 142 V C -1.197 174.632 176.094 -0.442 0.000 1.151 142 V CA -0.676 61.370 62.300 -0.423 0.000 0.929 142 V CB 2.042 33.287 31.823 -0.963 0.000 1.030 142 V HN 0.945 nan 8.190 nan 0.000 0.427 143 K N 5.311 125.457 120.400 -0.424 0.000 2.130 143 K HA 0.668 4.984 4.320 -0.007 0.000 0.268 143 K C -1.551 174.547 176.600 -0.836 0.000 0.983 143 K CA -0.182 55.841 56.287 -0.440 0.000 0.893 143 K CB 1.649 33.980 32.500 -0.281 0.000 1.066 143 K HN 0.539 nan 8.250 nan 0.000 0.450 144 F N 0.494 120.172 119.950 -0.453 0.000 2.493 144 F HA 0.562 5.084 4.527 -0.009 0.000 0.329 144 F C 0.614 176.200 175.800 -0.357 0.000 1.126 144 F CA -0.494 57.304 58.000 -0.338 0.000 0.937 144 F CB 2.372 41.363 39.000 -0.015 0.000 1.146 144 F HN 0.615 nan 8.300 nan 0.000 0.442 145 G N 0.417 109.114 108.800 -0.171 0.000 2.649 145 G HA2 0.411 4.367 3.960 -0.007 0.000 0.290 145 G HA3 0.411 4.367 3.960 -0.007 0.000 0.290 145 G C -1.505 173.623 174.900 0.380 0.000 1.426 145 G CA -0.932 44.252 45.100 0.140 0.000 0.794 145 G HN 0.520 nan 8.290 nan 0.000 0.483 146 S N -0.267 115.666 115.700 0.388 0.000 2.537 146 S HA 0.040 4.506 4.470 -0.007 0.000 0.286 146 S C 1.037 175.926 174.600 0.482 0.000 1.299 146 S CA -0.239 58.219 58.200 0.430 0.000 1.067 146 S CB 0.140 63.607 63.200 0.446 0.000 0.864 146 S HN 0.554 nan 8.310 nan 0.000 0.494 147 W N 4.896 126.338 121.300 0.237 0.000 2.418 147 W HA -0.051 4.610 4.660 0.003 0.000 0.292 147 W C 1.288 177.843 176.519 0.059 0.000 1.213 147 W CA 1.636 59.060 57.345 0.132 0.000 1.283 147 W CB 0.053 29.560 29.460 0.078 0.000 1.119 147 W HN 0.729 nan 8.180 nan 0.000 0.542 148 V N -3.405 116.581 119.914 0.120 0.000 3.612 148 V HA 0.249 4.365 4.120 -0.007 0.000 0.268 148 V C -0.422 175.611 176.094 -0.102 0.000 1.365 148 V CA -0.119 62.124 62.300 -0.096 0.000 1.044 148 V CB -0.803 30.915 31.823 -0.176 0.000 0.820 148 V HN -0.061 nan 8.190 nan 0.000 0.444 149 Y N 2.519 122.934 120.300 0.191 0.000 2.330 149 Y HA 0.717 5.263 4.550 -0.007 0.000 0.336 149 Y C 1.057 177.015 175.900 0.095 0.000 1.036 149 Y CA -0.088 58.100 58.100 0.147 0.000 1.125 149 Y CB 1.678 40.228 38.460 0.150 0.000 1.194 149 Y HN 0.292 nan 8.280 nan 0.000 0.469 150 S N 0.793 116.529 115.700 0.059 0.000 2.661 150 S HA 0.325 4.791 4.470 -0.007 0.000 0.265 150 S C 1.475 175.911 174.600 -0.274 0.000 1.225 150 S CA -0.196 57.702 58.200 -0.503 0.000 0.986 150 S CB 0.908 63.635 63.200 -0.788 0.000 1.008 150 S HN 0.915 nan 8.310 nan 0.000 0.565 151 G N -0.481 108.039 108.800 -0.467 0.000 2.559 151 G HA2 0.020 3.976 3.960 -0.007 0.000 0.216 151 G HA3 0.020 3.976 3.960 -0.007 0.000 0.216 151 G C 0.600 175.440 174.900 -0.099 0.000 1.126 151 G CA 0.111 45.056 45.100 -0.259 0.000 0.778 151 G HN 0.592 nan 8.290 nan 0.000 0.543 152 F N 0.562 120.458 119.950 -0.091 0.000 2.558 152 F HA 0.228 4.751 4.527 -0.007 0.000 0.298 152 F C 2.248 178.031 175.800 -0.028 0.000 1.119 152 F CA 0.311 58.283 58.000 -0.047 0.000 1.451 152 F CB 0.135 39.111 39.000 -0.041 0.000 1.091 152 F HN 0.186 nan 8.300 nan 0.000 0.563 153 E N -0.558 119.728 120.200 0.143 0.000 2.288 153 E HA 0.272 4.618 4.350 -0.007 0.000 0.200 153 E C 0.254 176.821 176.600 -0.056 0.000 0.880 153 E CA 0.397 56.827 56.400 0.050 0.000 0.971 153 E CB 0.688 30.462 29.700 0.124 0.000 0.954 153 E HN 0.077 nan 8.360 nan 0.000 0.489 154 I N 1.764 122.319 120.570 -0.025 0.000 2.382 154 I HA 0.208 4.374 4.170 -0.007 0.000 0.286 154 I C -0.943 175.187 176.117 0.021 0.000 1.002 154 I CA -0.800 60.486 61.300 -0.023 0.000 1.135 154 I CB 1.546 39.545 38.000 -0.002 0.000 1.288 154 I HN -0.073 nan 8.210 nan 0.000 0.448 155 D N 6.854 127.270 120.400 0.027 0.000 2.411 155 D HA 0.263 4.899 4.640 -0.007 0.000 0.225 155 D C -0.721 175.609 176.300 0.050 0.000 1.156 155 D CA -0.340 53.682 54.000 0.036 0.000 0.874 155 D CB 0.853 41.676 40.800 0.039 0.000 1.034 155 D HN 0.176 nan 8.370 nan 0.000 0.502 156 L N 3.825 125.081 121.223 0.055 0.000 2.349 156 L HA 0.445 4.781 4.340 -0.007 0.000 0.275 156 L C -0.204 176.699 176.870 0.055 0.000 1.115 156 L CA 0.237 55.117 54.840 0.067 0.000 0.820 156 L CB 0.667 42.776 42.059 0.083 0.000 1.135 156 L HN 0.313 nan 8.230 nan 0.000 0.445 157 K N 1.210 121.643 120.400 0.055 0.000 2.512 157 K HA 0.718 5.034 4.320 -0.007 0.000 0.263 157 K C -1.221 175.399 176.600 0.035 0.000 0.966 157 K CA -0.580 55.733 56.287 0.043 0.000 0.851 157 K CB 1.860 34.385 32.500 0.041 0.000 1.395 157 K HN 0.721 nan 8.250 nan 0.000 0.440 158 T N -1.443 113.128 114.554 0.029 0.000 2.912 158 T HA 0.327 4.673 4.350 -0.007 0.000 0.288 158 T C 0.106 174.815 174.700 0.014 0.000 1.030 158 T CA -0.777 61.335 62.100 0.020 0.000 1.020 158 T CB 1.438 70.325 68.868 0.031 0.000 1.056 158 T HN 0.424 nan 8.240 nan 0.000 0.480 159 D N 0.574 120.977 120.400 0.006 0.000 2.194 159 D HA 0.100 4.736 4.640 -0.007 0.000 0.204 159 D C 0.871 177.175 176.300 0.008 0.000 0.964 159 D CA 1.277 55.280 54.000 0.004 0.000 0.846 159 D CB 0.444 41.242 40.800 -0.004 0.000 0.962 159 D HN 0.738 nan 8.370 nan 0.000 0.490 160 T N -0.777 113.785 114.554 0.012 0.000 2.802 160 T HA 0.125 4.471 4.350 -0.007 0.000 0.311 160 T C -0.865 173.848 174.700 0.022 0.000 1.405 160 T CA -0.678 61.431 62.100 0.015 0.000 1.016 160 T CB 1.665 70.540 68.868 0.013 0.000 1.352 160 T HN -0.129 nan 8.240 nan 0.000 0.498 161 D N 0.919 121.331 120.400 0.020 0.000 2.350 161 D HA 0.051 4.687 4.640 -0.007 0.000 0.213 161 D C 0.027 176.338 176.300 0.019 0.000 1.031 161 D CA 0.018 54.031 54.000 0.021 0.000 0.861 161 D CB 0.340 41.150 40.800 0.016 0.000 0.926 161 D HN 0.349 nan 8.370 nan 0.000 0.520 162 Q N 1.319 121.130 119.800 0.018 0.000 2.296 162 Q HA 0.294 4.630 4.340 -0.007 0.000 0.257 162 Q C -0.126 175.889 176.000 0.024 0.000 0.942 162 Q CA -0.645 55.167 55.803 0.015 0.000 0.939 162 Q CB 2.556 31.301 28.738 0.011 0.000 1.198 162 Q HN 0.003 nan 8.270 nan 0.000 0.429 163 V N 2.725 122.652 119.914 0.022 0.000 2.655 163 V HA -0.074 4.042 4.120 -0.007 0.000 0.300 163 V C 0.632 176.747 176.094 0.034 0.000 1.044 163 V CA -0.065 62.258 62.300 0.038 0.000 1.095 163 V CB 0.668 32.499 31.823 0.013 0.000 0.952 163 V HN 0.632 nan 8.190 nan 0.000 0.485 164 D N 4.314 124.743 120.400 0.049 0.000 2.363 164 D HA 0.110 4.746 4.640 -0.007 0.000 0.263 164 D C 0.475 176.804 176.300 0.049 0.000 1.258 164 D CA 0.323 54.349 54.000 0.043 0.000 0.907 164 D CB 0.797 41.624 40.800 0.044 0.000 1.107 164 D HN 0.477 nan 8.370 nan 0.000 0.495 165 L N 2.821 124.070 121.223 0.043 0.000 2.808 165 L HA 0.016 4.352 4.340 -0.007 0.000 0.246 165 L C 2.095 179.018 176.870 0.088 0.000 1.153 165 L CA -0.069 54.810 54.840 0.065 0.000 0.956 165 L CB 0.122 42.186 42.059 0.008 0.000 1.270 165 L HN 0.324 nan 8.230 nan 0.000 0.528 166 S N -0.935 114.802 115.700 0.062 0.000 2.507 166 S HA -0.095 4.371 4.470 -0.007 0.000 0.235 166 S C 1.404 176.043 174.600 0.066 0.000 0.988 166 S CA 0.812 59.047 58.200 0.058 0.000 0.944 166 S CB -0.214 63.012 63.200 0.043 0.000 0.762 166 S HN 0.439 nan 8.310 nan 0.000 0.526 167 S N -0.608 115.130 115.700 0.064 0.000 2.809 167 S HA 0.320 4.786 4.470 -0.007 0.000 0.248 167 S C -0.366 174.271 174.600 0.061 0.000 1.071 167 S CA -0.866 57.364 58.200 0.050 0.000 1.059 167 S CB -0.768 62.440 63.200 0.014 0.000 0.923 167 S HN 0.439 nan 8.310 nan 0.000 0.516 168 Y N 3.042 123.346 120.300 0.007 0.000 2.544 168 Y HA 0.262 4.808 4.550 -0.006 0.000 0.330 168 Y C 0.276 176.231 175.900 0.092 0.000 1.136 168 Y CA -0.863 57.258 58.100 0.036 0.000 1.417 168 Y CB 0.115 38.593 38.460 0.031 0.000 1.229 168 Y HN 0.470 nan 8.280 nan 0.000 0.532 169 Y N 6.344 126.306 120.300 -0.564 0.000 2.804 169 Y HA 0.077 4.624 4.550 -0.005 0.000 0.338 169 Y C 0.927 176.718 175.900 -0.183 0.000 1.252 169 Y CA -0.120 57.763 58.100 -0.362 0.000 1.576 169 Y CB 0.297 38.520 38.460 -0.396 0.000 1.223 169 Y HN 0.786 nan 8.280 nan 0.000 0.536 170 A N 3.586 126.219 122.820 -0.311 0.000 2.066 170 A HA -0.053 4.263 4.320 -0.007 0.000 0.218 170 A C 1.851 179.161 177.584 -0.457 0.000 1.157 170 A CA 1.423 53.314 52.037 -0.243 0.000 0.670 170 A CB -0.229 18.706 19.000 -0.107 0.000 0.804 170 A HN 0.635 nan 8.150 nan 0.000 0.453 171 S N -0.152 114.902 115.700 -1.076 0.000 2.582 171 S HA 0.195 4.660 4.470 -0.007 0.000 0.234 171 S C 0.690 174.851 174.600 -0.731 0.000 0.961 171 S CA 0.045 57.759 58.200 -0.810 0.000 0.953 171 S CB -0.202 62.675 63.200 -0.538 0.000 0.800 171 S HN 0.530 nan 8.310 nan 0.000 0.471 172 S N 1.711 116.998 115.700 -0.690 0.000 2.559 172 S HA 0.058 4.524 4.470 -0.007 0.000 0.282 172 S C 1.403 175.976 174.600 -0.045 0.000 1.336 172 S CA -0.117 58.032 58.200 -0.084 0.000 1.037 172 S CB 0.414 63.657 63.200 0.071 0.000 0.853 172 S HN 0.192 nan 8.310 nan 0.000 0.523 173 K N 1.946 122.316 120.400 -0.049 0.000 2.283 173 K HA -0.008 4.308 4.320 -0.007 0.000 0.202 173 K C -0.333 175.965 176.600 -0.502 0.000 1.048 173 K CA 1.131 57.227 56.287 -0.318 0.000 0.948 173 K CB -0.226 31.982 32.500 -0.487 0.000 0.742 173 K HN 0.663 nan 8.250 nan 0.000 0.458 174 Y N 1.250 121.658 120.300 0.180 0.000 2.409 174 Y HA 0.195 4.740 4.550 -0.007 0.000 0.343 174 Y C 0.412 176.465 175.900 0.255 0.000 0.973 174 Y CA -1.442 56.801 58.100 0.237 0.000 1.064 174 Y CB 1.274 39.932 38.460 0.331 0.000 1.207 174 Y HN -0.018 nan 8.280 nan 0.000 0.452 175 E N 2.680 123.059 120.200 0.298 0.000 2.283 175 E HA 0.493 4.839 4.350 -0.007 0.000 0.267 175 E C -1.030 175.614 176.600 0.073 0.000 1.045 175 E CA -0.748 55.746 56.400 0.158 0.000 0.884 175 E CB 1.425 31.178 29.700 0.087 0.000 1.106 175 E HN 0.382 nan 8.360 nan 0.000 0.408 176 I N 3.247 123.725 120.570 -0.153 0.000 2.331 176 I HA 0.081 4.247 4.170 -0.007 0.000 0.292 176 I C 0.997 177.076 176.117 -0.064 0.000 0.998 176 I CA -0.465 60.738 61.300 -0.161 0.000 1.267 176 I CB 0.942 38.695 38.000 -0.411 0.000 1.386 176 I HN 0.765 nan 8.210 nan 0.000 0.476 177 L N 4.137 125.359 121.223 -0.001 0.000 2.168 177 L HA 0.058 4.394 4.340 -0.007 0.000 0.203 177 L C 0.790 177.653 176.870 -0.013 0.000 1.078 177 L CA 0.697 55.535 54.840 -0.003 0.000 0.780 177 L CB -0.049 42.015 42.059 0.008 0.000 0.939 177 L HN 0.815 nan 8.230 nan 0.000 0.451 178 S N -1.261 114.436 115.700 -0.006 0.000 2.567 178 S HA 0.782 5.248 4.470 -0.007 0.000 0.270 178 S C -1.164 173.430 174.600 -0.010 0.000 1.152 178 S CA -0.355 57.838 58.200 -0.012 0.000 0.835 178 S CB 2.281 65.480 63.200 -0.003 0.000 1.115 178 S HN 0.091 nan 8.310 nan 0.000 0.459 179 A N 1.659 124.467 122.820 -0.021 0.000 2.442 179 A HA 0.812 5.128 4.320 -0.007 0.000 0.284 179 A C -0.258 177.312 177.584 -0.023 0.000 1.058 179 A CA -0.333 51.688 52.037 -0.028 0.000 0.738 179 A CB 1.056 20.027 19.000 -0.048 0.000 1.242 179 A HN 1.716 nan 8.150 nan 0.000 0.421 180 T N -0.021 114.518 114.554 -0.025 0.000 2.908 180 T HA 0.732 5.078 4.350 -0.007 0.000 0.290 180 T C -0.673 174.010 174.700 -0.028 0.000 1.034 180 T CA -0.708 61.383 62.100 -0.015 0.000 1.010 180 T CB 1.593 70.458 68.868 -0.006 0.000 1.068 180 T HN 0.841 nan 8.240 nan 0.000 0.481 181 Q N 0.901 120.700 119.800 -0.001 0.000 2.320 181 Q HA 0.579 4.915 4.340 -0.007 0.000 0.268 181 Q C -1.382 174.636 176.000 0.030 0.000 1.023 181 Q CA -0.836 54.976 55.803 0.016 0.000 0.744 181 Q CB 1.445 30.237 28.738 0.090 0.000 1.246 181 Q HN 0.602 nan 8.270 nan 0.000 0.462 182 T N 2.245 116.813 114.554 0.023 0.000 2.812 182 T HA 0.364 4.710 4.350 -0.007 0.000 0.282 182 T C -0.558 174.162 174.700 0.034 0.000 0.990 182 T CA -0.723 61.392 62.100 0.025 0.000 0.960 182 T CB 1.506 70.383 68.868 0.016 0.000 0.948 182 T HN 0.536 nan 8.240 nan 0.000 0.438 183 R N 2.689 123.211 120.500 0.036 0.000 2.442 183 R HA 0.235 4.571 4.340 -0.007 0.000 0.291 183 R C -0.536 175.784 176.300 0.032 0.000 1.069 183 R CA 0.079 56.203 56.100 0.039 0.000 1.022 183 R CB 0.415 30.737 30.300 0.037 0.000 0.976 183 R HN 0.629 nan 8.270 nan 0.000 0.443 184 Q N 2.749 122.569 119.800 0.035 0.000 2.356 184 Q HA 0.377 4.713 4.340 -0.007 0.000 0.270 184 Q C -1.372 174.640 176.000 0.019 0.000 1.058 184 Q CA -1.018 54.802 55.803 0.028 0.000 0.802 184 Q CB 3.070 31.828 28.738 0.033 0.000 1.303 184 Q HN 0.375 nan 8.270 nan 0.000 0.444 185 V N 2.400 122.313 119.914 -0.001 0.000 2.398 185 V HA 0.363 4.479 4.120 -0.007 0.000 0.286 185 V C -0.520 175.518 176.094 -0.093 0.000 1.026 185 V CA -0.630 61.638 62.300 -0.053 0.000 0.868 185 V CB 1.482 33.284 31.823 -0.035 0.000 0.982 185 V HN 0.734 nan 8.190 nan 0.000 0.443 186 Q N 2.269 121.947 119.800 -0.202 0.000 2.365 186 Q HA 0.610 4.946 4.340 -0.007 0.000 0.269 186 Q C -1.468 174.195 176.000 -0.562 0.000 1.061 186 Q CA -0.722 54.899 55.803 -0.303 0.000 0.816 186 Q CB 2.557 31.097 28.738 -0.330 0.000 1.325 186 Q HN 0.841 nan 8.270 nan 0.000 0.446 187 H N 0.249 119.113 119.070 -0.343 0.000 2.572 187 H HA 0.434 4.986 4.556 -0.006 0.000 0.359 187 H C -1.443 173.632 175.328 -0.423 0.000 1.134 187 H CA -0.423 55.468 56.048 -0.262 0.000 1.187 187 H CB 0.999 30.698 29.762 -0.105 0.000 1.597 187 H HN 0.457 nan 8.280 nan 0.000 0.524 188 Y N 0.269 120.643 120.300 0.123 0.000 2.352 188 Y HA 0.151 4.698 4.550 -0.006 0.000 0.339 188 Y C 1.622 177.548 175.900 0.044 0.000 0.992 188 Y CA -0.591 57.526 58.100 0.028 0.000 1.100 188 Y CB 2.077 40.490 38.460 -0.078 0.000 1.192 188 Y HN 0.724 nan 8.280 nan 0.000 0.458 189 S N 1.383 117.177 115.700 0.157 0.000 2.400 189 S HA -0.304 4.162 4.470 -0.007 0.000 0.234 189 S C 2.302 176.954 174.600 0.087 0.000 1.049 189 S CA 2.140 60.396 58.200 0.094 0.000 1.039 189 S CB -0.417 62.822 63.200 0.065 0.000 0.856 189 S HN 1.044 nan 8.310 nan 0.000 0.465 190 C N 1.906 121.259 119.300 0.090 0.000 2.353 190 C HA -0.133 4.323 4.460 -0.007 0.000 0.272 190 C C 1.302 176.338 174.990 0.077 0.000 1.165 190 C CA 0.512 59.563 59.018 0.055 0.000 1.786 190 C CB -1.869 25.876 27.740 0.008 0.000 2.071 190 C HN 0.818 nan 8.230 nan 0.000 0.451 191 C N -2.372 117.006 119.300 0.130 0.000 3.082 191 C HA 0.551 5.007 4.460 -0.007 0.000 0.324 191 C C -1.282 173.819 174.990 0.186 0.000 1.210 191 C CA -0.696 58.411 59.018 0.149 0.000 1.366 191 C CB 0.663 28.499 27.740 0.161 0.000 1.756 191 C HN 0.399 nan 8.230 nan 0.000 0.485 192 P HA 0.025 nan 4.420 nan 0.000 0.225 192 P C 0.083 177.498 177.300 0.193 0.000 1.156 192 P CA 1.110 64.317 63.100 0.178 0.000 0.787 192 P CB 0.299 32.097 31.700 0.164 0.000 0.802 193 E N 2.336 122.604 120.200 0.114 0.000 2.373 193 E HA 0.197 4.543 4.350 -0.007 0.000 0.267 193 E C -2.103 174.281 176.600 -0.360 0.000 1.032 193 E CA -1.997 54.253 56.400 -0.250 0.000 0.889 193 E CB -0.495 28.999 29.700 -0.343 0.000 0.984 193 E HN 0.299 nan 8.360 nan 0.000 0.425 194 P HA 0.144 nan 4.420 nan 0.000 0.281 194 P C -1.248 175.594 177.300 -0.762 0.000 1.249 194 P CA -0.352 62.297 63.100 -0.752 0.000 0.810 194 P CB 0.488 31.800 31.700 -0.648 0.000 1.008 195 Y N 1.437 121.550 120.300 -0.312 0.000 2.350 195 Y HA 0.364 4.910 4.550 -0.007 0.000 0.338 195 Y C 0.574 176.444 175.900 -0.051 0.000 0.961 195 Y CA -0.956 57.091 58.100 -0.088 0.000 1.100 195 Y CB 1.504 40.022 38.460 0.097 0.000 1.179 195 Y HN 0.106 nan 8.280 nan 0.000 0.454 196 I N 3.491 124.121 120.570 0.100 0.000 2.385 196 I HA 0.367 4.533 4.170 -0.007 0.000 0.294 196 I C -0.497 175.716 176.117 0.159 0.000 0.988 196 I CA -0.666 60.684 61.300 0.083 0.000 1.265 196 I CB 1.247 39.271 38.000 0.040 0.000 1.388 196 I HN 0.706 nan 8.210 nan 0.000 0.480 197 D N 3.851 124.320 120.400 0.115 0.000 2.579 197 D HA 0.574 5.210 4.640 -0.007 0.000 0.257 197 D C -1.307 175.026 176.300 0.056 0.000 1.176 197 D CA -0.624 53.417 54.000 0.068 0.000 0.914 197 D CB 2.041 42.846 40.800 0.008 0.000 1.431 197 D HN 0.138 nan 8.370 nan 0.000 0.454 198 V N 1.282 121.237 119.914 0.068 0.000 2.378 198 V HA 0.407 4.523 4.120 -0.007 0.000 0.288 198 V C -0.454 175.684 176.094 0.073 0.000 1.016 198 V CA -0.886 61.474 62.300 0.101 0.000 0.840 198 V CB 0.966 32.897 31.823 0.180 0.000 0.994 198 V HN 0.604 nan 8.190 nan 0.000 0.431 199 N N 4.072 122.784 118.700 0.019 0.000 2.401 199 N HA 0.262 4.998 4.740 -0.007 0.000 0.255 199 N C -0.785 174.685 175.510 -0.067 0.000 1.110 199 N CA -0.310 52.723 53.050 -0.028 0.000 0.949 199 N CB 1.080 39.559 38.487 -0.015 0.000 1.110 199 N HN 0.611 nan 8.380 nan 0.000 0.490 200 L N 5.217 126.353 121.223 -0.145 0.000 2.261 200 L HA 0.450 4.786 4.340 -0.007 0.000 0.289 200 L C -1.151 175.622 176.870 -0.161 0.000 1.059 200 L CA -0.372 54.322 54.840 -0.243 0.000 0.816 200 L CB 0.790 42.554 42.059 -0.492 0.000 1.191 200 L HN 0.235 nan 8.230 nan 0.000 0.431 201 V N 6.307 126.167 119.914 -0.090 0.000 2.378 201 V HA 0.483 4.599 4.120 -0.007 0.000 0.288 201 V C -0.433 175.663 176.094 0.003 0.000 1.016 201 V CA -0.595 61.693 62.300 -0.021 0.000 0.840 201 V CB 1.722 33.544 31.823 -0.001 0.000 0.994 201 V HN 0.503 nan 8.190 nan 0.000 0.431 202 V N 5.577 125.529 119.914 0.064 0.000 2.409 202 V HA 0.454 4.570 4.120 -0.007 0.000 0.291 202 V C -0.025 176.206 176.094 0.229 0.000 1.020 202 V CA -0.997 61.367 62.300 0.106 0.000 0.848 202 V CB 1.816 33.683 31.823 0.073 0.000 0.990 202 V HN 0.767 nan 8.190 nan 0.000 0.430 203 K N 5.528 126.026 120.400 0.163 0.000 2.183 203 K HA 0.730 5.046 4.320 -0.007 0.000 0.274 203 K C -0.917 175.820 176.600 0.228 0.000 1.009 203 K CA -0.228 56.145 56.287 0.145 0.000 0.888 203 K CB 1.491 34.016 32.500 0.041 0.000 1.078 203 K HN 0.666 nan 8.250 nan 0.000 0.459 204 F N -0.084 119.860 119.950 -0.011 0.000 2.668 204 F HA 0.636 5.160 4.527 -0.005 0.000 0.309 204 F C -1.057 174.774 175.800 0.051 0.000 1.117 204 F CA -1.359 56.646 58.000 0.009 0.000 0.951 204 F CB 1.435 40.438 39.000 0.005 0.000 1.323 204 F HN 0.487 nan 8.300 nan 0.000 0.451 205 R N 0.325 120.928 120.500 0.171 0.000 2.764 205 R HA 0.489 4.825 4.340 -0.007 0.000 0.270 205 R C -1.632 174.849 176.300 0.303 0.000 1.014 205 R CA -1.050 55.121 56.100 0.119 0.000 0.904 205 R CB 1.710 32.024 30.300 0.023 0.000 1.236 205 R HN 0.769 nan 8.270 nan 0.000 0.466 206 E N 1.636 121.980 120.200 0.240 0.000 2.452 206 E HA -0.020 4.326 4.350 -0.007 0.000 0.261 206 E C -0.363 176.258 176.600 0.036 0.000 0.987 206 E CA 0.169 56.629 56.400 0.099 0.000 0.926 206 E CB 0.757 30.480 29.700 0.039 0.000 0.934 206 E HN 0.220 nan 8.360 nan 0.000 0.452 207 R N 2.082 122.566 120.500 -0.026 0.000 2.641 207 R HA 0.095 4.431 4.340 -0.007 0.000 0.269 207 R C 0.285 176.569 176.300 -0.026 0.000 1.074 207 R CA 0.204 56.295 56.100 -0.015 0.000 1.133 207 R CB 0.496 30.775 30.300 -0.034 0.000 1.029 207 R HN 0.496 nan 8.270 nan 0.000 0.488 208 R N 1.798 122.289 120.500 -0.015 0.000 2.662 208 R HA 0.260 4.596 4.340 -0.007 0.000 0.396 208 R C -0.282 176.007 176.300 -0.018 0.000 1.096 208 R CA -0.354 55.736 56.100 -0.016 0.000 1.081 208 R CB 1.364 31.659 30.300 -0.008 0.000 1.382 208 R HN 0.511 nan 8.270 nan 0.000 0.580 209 A N 0.000 122.805 122.820 -0.025 0.000 2.254 209 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 209 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 209 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486