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 3bcq_1_D DATA FIRST_RESID 1 DATA SEQUENCE VEWSTAERSA IAGLWGKISV DEIGPQALSR LLIVYPWTQR HFAAFGNLSS DATA SEQUENCE PAAINGNPKV AHHGKVVMGG LERAIKNMDN IKAAYSSLSV MHSEKLHVDP DATA SEQUENCE DNFRLLADCI TVCVAMKFGP SAFTPDVQEA WQKFLAVVVA ALSRYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.801 176.094 -0.489 0.000 1.182 1 V CA 0.000 62.053 62.300 -0.412 0.000 1.235 1 V CB 0.000 31.444 31.823 -0.632 0.000 1.184 2 E N 4.599 124.526 120.200 -0.455 0.000 2.171 2 E HA 0.629 4.993 4.350 0.022 0.000 0.271 2 E C -1.680 174.712 176.600 -0.346 0.000 0.916 2 E CA -0.256 55.957 56.400 -0.312 0.000 0.774 2 E CB 1.309 30.936 29.700 -0.121 0.000 1.128 2 E HN 0.559 nan 8.360 nan 0.000 0.403 3 W N 4.081 125.381 121.300 -0.001 0.000 2.349 3 W HA 0.336 5.009 4.660 0.022 0.000 0.309 3 W C 0.617 177.137 176.519 0.003 0.000 1.083 3 W CA -0.879 56.468 57.345 0.005 0.000 1.224 3 W CB 1.132 30.597 29.460 0.008 0.000 1.256 3 W HN 0.535 nan 8.180 nan 0.000 0.461 4 S N 0.855 116.680 115.700 0.209 0.000 2.589 4 S HA -0.007 4.477 4.470 0.022 0.000 0.256 4 S C 0.996 175.682 174.600 0.143 0.000 1.383 4 S CA 0.616 58.897 58.200 0.134 0.000 0.983 4 S CB 0.603 63.859 63.200 0.093 0.000 0.908 4 S HN 0.533 nan 8.310 nan 0.000 0.572 5 T N 0.848 115.453 114.554 0.086 0.000 2.978 5 T HA 0.179 4.542 4.350 0.022 0.000 0.262 5 T C 2.242 176.970 174.700 0.046 0.000 1.063 5 T CA 0.656 62.792 62.100 0.059 0.000 1.140 5 T CB -0.929 67.961 68.868 0.037 0.000 0.886 5 T HN 0.826 nan 8.240 nan 0.000 0.470 6 A N 2.401 125.251 122.820 0.049 0.000 1.915 6 A HA -0.279 4.054 4.320 0.022 0.000 0.220 6 A C 2.240 179.857 177.584 0.056 0.000 1.198 6 A CA 2.075 54.138 52.037 0.043 0.000 0.647 6 A CB -0.691 18.336 19.000 0.044 0.000 0.825 6 A HN 0.616 nan 8.150 nan 0.000 0.456 7 E N -1.021 119.240 120.200 0.101 0.000 2.028 7 E HA -0.144 4.220 4.350 0.022 0.000 0.190 7 E C 2.392 179.016 176.600 0.040 0.000 0.984 7 E CA 0.828 57.311 56.400 0.139 0.000 0.800 7 E CB -0.220 29.667 29.700 0.311 0.000 0.758 7 E HN 0.513 nan 8.360 nan 0.000 0.448 8 R N 0.496 121.001 120.500 0.008 0.000 2.113 8 R HA -0.164 4.189 4.340 0.022 0.000 0.244 8 R C 2.598 178.835 176.300 -0.104 0.000 1.142 8 R CA 1.606 57.627 56.100 -0.132 0.000 0.953 8 R CB -0.390 29.859 30.300 -0.085 0.000 0.860 8 R HN 0.032 nan 8.270 nan 0.000 0.438 9 S N -0.378 115.297 115.700 -0.042 0.000 2.387 9 S HA -0.031 4.453 4.470 0.022 0.000 0.226 9 S C 1.901 176.481 174.600 -0.032 0.000 1.026 9 S CA 0.924 59.103 58.200 -0.035 0.000 0.972 9 S CB -0.014 63.176 63.200 -0.016 0.000 0.814 9 S HN 0.485 nan 8.310 nan 0.000 0.477 10 A N 1.209 124.021 122.820 -0.013 0.000 1.902 10 A HA -0.056 4.278 4.320 0.022 0.000 0.217 10 A C 1.985 179.572 177.584 0.005 0.000 1.181 10 A CA 1.369 53.406 52.037 0.001 0.000 0.623 10 A CB -0.665 18.355 19.000 0.033 0.000 0.818 10 A HN 0.544 nan 8.150 nan 0.000 0.443 11 I N -0.274 120.285 120.570 -0.019 0.000 2.163 11 I HA -0.224 3.959 4.170 0.022 0.000 0.240 11 I C 2.956 179.041 176.117 -0.054 0.000 1.081 11 I CA 1.119 62.388 61.300 -0.051 0.000 1.353 11 I CB -0.348 37.485 38.000 -0.277 0.000 1.054 11 I HN 0.313 nan 8.210 nan 0.000 0.407 12 A N 0.763 123.530 122.820 -0.088 0.000 1.933 12 A HA -0.128 4.205 4.320 0.022 0.000 0.218 12 A C 2.410 180.006 177.584 0.019 0.000 1.175 12 A CA 1.972 53.996 52.037 -0.022 0.000 0.628 12 A CB -1.435 17.532 19.000 -0.056 0.000 0.814 12 A HN 0.483 nan 8.150 nan 0.000 0.444 13 G N -0.719 108.063 108.800 -0.030 0.000 2.403 13 G HA2 -0.065 3.909 3.960 0.022 0.000 0.216 13 G HA3 -0.065 3.909 3.960 0.022 0.000 0.216 13 G C 1.547 176.365 174.900 -0.137 0.000 1.154 13 G CA 0.729 45.786 45.100 -0.070 0.000 0.784 13 G HN 0.388 nan 8.290 nan 0.000 0.538 14 L N -0.501 120.643 121.223 -0.132 0.000 1.970 14 L HA -0.083 4.270 4.340 0.022 0.000 0.212 14 L C 2.631 179.385 176.870 -0.193 0.000 1.071 14 L CA 1.677 56.365 54.840 -0.253 0.000 0.751 14 L CB -0.384 41.559 42.059 -0.194 0.000 0.889 14 L HN 0.501 nan 8.230 nan 0.000 0.432 15 W N 0.751 121.936 121.300 -0.191 0.000 2.321 15 W HA -0.211 4.461 4.660 0.021 0.000 0.306 15 W C 1.864 178.331 176.519 -0.087 0.000 1.217 15 W CA 1.554 58.831 57.345 -0.114 0.000 1.257 15 W CB -0.306 29.098 29.460 -0.094 0.000 1.145 15 W HN 0.272 nan 8.180 nan 0.000 0.509 16 G N 0.754 109.493 108.800 -0.101 0.000 2.509 16 G HA2 -0.276 3.697 3.960 0.022 0.000 0.218 16 G HA3 -0.276 3.697 3.960 0.022 0.000 0.218 16 G C 1.408 176.193 174.900 -0.192 0.000 1.124 16 G CA 0.985 46.001 45.100 -0.139 0.000 0.776 16 G HN 0.463 nan 8.290 nan 0.000 0.547 17 K N -0.300 119.966 120.400 -0.222 0.000 2.374 17 K HA 0.247 4.581 4.320 0.022 0.000 0.196 17 K C 0.099 176.701 176.600 0.003 0.000 1.023 17 K CA -0.519 55.687 56.287 -0.135 0.000 1.103 17 K CB 0.381 32.770 32.500 -0.186 0.000 0.848 17 K HN 0.023 nan 8.250 nan 0.000 0.528 18 I N 2.720 123.161 120.570 -0.214 0.000 2.598 18 I HA -0.052 4.131 4.170 0.022 0.000 0.284 18 I C 0.334 176.285 176.117 -0.277 0.000 1.140 18 I CA -0.458 60.692 61.300 -0.249 0.000 1.420 18 I CB 0.740 38.333 38.000 -0.677 0.000 1.387 18 I HN 0.094 nan 8.210 nan 0.000 0.553 19 S N 6.010 121.598 115.700 -0.187 0.000 2.416 19 S HA 0.189 4.673 4.470 0.022 0.000 0.302 19 S C 1.409 175.901 174.600 -0.181 0.000 1.120 19 S CA -0.619 57.475 58.200 -0.176 0.000 1.067 19 S CB 0.231 63.348 63.200 -0.138 0.000 1.057 19 S HN 0.414 nan 8.310 nan 0.000 0.518 20 V N 4.250 124.047 119.914 -0.195 0.000 2.282 20 V HA -0.135 3.999 4.120 0.022 0.000 0.249 20 V C 1.053 177.104 176.094 -0.070 0.000 1.057 20 V CA 1.659 63.885 62.300 -0.123 0.000 1.032 20 V CB -0.510 31.266 31.823 -0.078 0.000 0.645 20 V HN 0.772 nan 8.190 nan 0.000 0.447 21 D N -0.584 119.776 120.400 -0.067 0.000 2.423 21 D HA 0.149 4.802 4.640 0.022 0.000 0.238 21 D C 0.930 177.186 176.300 -0.073 0.000 1.142 21 D CA 0.893 54.860 54.000 -0.055 0.000 0.884 21 D CB 1.351 42.123 40.800 -0.047 0.000 1.199 21 D HN 0.520 nan 8.370 nan 0.000 0.438 22 E N -0.484 119.675 120.200 -0.068 0.000 3.912 22 E HA -0.252 4.111 4.350 0.022 0.000 0.184 22 E C 1.289 177.835 176.600 -0.091 0.000 1.133 22 E CA 0.744 57.092 56.400 -0.087 0.000 2.423 22 E CB -1.191 28.442 29.700 -0.112 0.000 1.736 22 E HN 0.379 nan 8.360 nan 0.000 0.453 23 I N 1.570 122.078 120.570 -0.103 0.000 2.493 23 I HA -0.065 4.118 4.170 0.022 0.000 0.254 23 I C 2.410 178.512 176.117 -0.025 0.000 1.160 23 I CA 1.751 63.000 61.300 -0.085 0.000 1.445 23 I CB -1.604 36.336 38.000 -0.100 0.000 1.086 23 I HN 0.496 nan 8.210 nan 0.000 0.433 24 G N 2.367 111.155 108.800 -0.020 0.000 2.524 24 G HA2 -0.167 3.806 3.960 0.022 0.000 0.215 24 G HA3 -0.167 3.806 3.960 0.022 0.000 0.215 24 G C -0.517 174.376 174.900 -0.011 0.000 1.239 24 G CA 0.595 45.694 45.100 -0.000 0.000 0.798 24 G HN 0.277 nan 8.290 nan 0.000 0.557 25 P HA -0.051 nan 4.420 nan 0.000 0.218 25 P C 1.951 179.236 177.300 -0.024 0.000 1.149 25 P CA 1.139 64.222 63.100 -0.028 0.000 0.817 25 P CB -0.011 31.669 31.700 -0.034 0.000 0.785 26 Q N -0.587 119.195 119.800 -0.030 0.000 2.020 26 Q HA -0.164 4.190 4.340 0.022 0.000 0.202 26 Q C 2.266 178.262 176.000 -0.006 0.000 0.982 26 Q CA 1.791 57.577 55.803 -0.029 0.000 0.838 26 Q CB -0.837 27.871 28.738 -0.050 0.000 0.899 26 Q HN 0.171 nan 8.270 nan 0.000 0.423 27 A N 0.972 123.800 122.820 0.015 0.000 1.865 27 A HA -0.207 4.126 4.320 0.022 0.000 0.217 27 A C 2.065 179.680 177.584 0.053 0.000 1.191 27 A CA 1.406 53.474 52.037 0.052 0.000 0.623 27 A CB -0.788 18.267 19.000 0.093 0.000 0.826 27 A HN 0.327 nan 8.150 nan 0.000 0.444 28 L N 0.088 121.334 121.223 0.037 0.000 2.046 28 L HA -0.103 4.250 4.340 0.022 0.000 0.208 28 L C 2.620 179.485 176.870 -0.009 0.000 1.077 28 L CA 2.481 57.332 54.840 0.018 0.000 0.747 28 L CB -0.734 41.323 42.059 -0.004 0.000 0.896 28 L HN 0.341 nan 8.230 nan 0.000 0.432 29 S N -0.612 115.080 115.700 -0.013 0.000 2.348 29 S HA -0.229 4.254 4.470 0.022 0.000 0.221 29 S C 2.060 176.647 174.600 -0.021 0.000 1.033 29 S CA 1.487 59.674 58.200 -0.021 0.000 1.010 29 S CB -0.407 62.779 63.200 -0.023 0.000 0.891 29 S HN 0.449 nan 8.310 nan 0.000 0.442 30 R N 0.759 121.253 120.500 -0.010 0.000 2.091 30 R HA -0.117 4.236 4.340 0.022 0.000 0.238 30 R C 2.335 178.627 176.300 -0.013 0.000 1.136 30 R CA 1.358 57.448 56.100 -0.016 0.000 0.959 30 R CB -0.496 29.807 30.300 0.005 0.000 0.856 30 R HN 0.358 nan 8.270 nan 0.000 0.437 31 L N 0.928 122.175 121.223 0.040 0.000 2.012 31 L HA -0.152 4.202 4.340 0.022 0.000 0.210 31 L C 2.004 178.879 176.870 0.008 0.000 1.073 31 L CA 1.725 56.620 54.840 0.092 0.000 0.748 31 L CB -0.303 41.828 42.059 0.120 0.000 0.891 31 L HN 0.255 nan 8.230 nan 0.000 0.431 32 L N -1.129 120.084 121.223 -0.016 0.000 2.201 32 L HA -0.179 4.175 4.340 0.022 0.000 0.212 32 L C 2.342 179.163 176.870 -0.083 0.000 1.105 32 L CA 1.102 55.922 54.840 -0.033 0.000 0.775 32 L CB -0.375 41.676 42.059 -0.014 0.000 0.913 32 L HN 0.339 nan 8.230 nan 0.000 0.440 33 I N -1.495 119.016 120.570 -0.098 0.000 2.628 33 I HA -0.122 4.061 4.170 0.022 0.000 0.255 33 I C 2.198 178.185 176.117 -0.216 0.000 1.119 33 I CA 0.414 61.644 61.300 -0.118 0.000 1.448 33 I CB 0.151 38.099 38.000 -0.088 0.000 1.133 33 I HN -0.062 nan 8.210 nan 0.000 0.438 34 V N -0.352 119.376 119.914 -0.309 0.000 2.488 34 V HA -0.171 3.962 4.120 0.022 0.000 0.246 34 V C 0.307 175.779 176.094 -1.037 0.000 1.046 34 V CA 1.249 63.170 62.300 -0.630 0.000 1.053 34 V CB -0.643 30.747 31.823 -0.721 0.000 0.679 34 V HN 0.318 nan 8.190 nan 0.000 0.458 35 Y N 0.511 120.546 120.300 -0.440 0.000 2.747 35 Y HA 0.389 4.952 4.550 0.020 0.000 0.362 35 Y C -1.649 173.556 175.900 -1.158 0.000 1.026 35 Y CA -2.893 54.548 58.100 -1.098 0.000 1.135 35 Y CB 0.202 38.085 38.460 -0.962 0.000 1.175 35 Y HN 0.154 nan 8.280 nan 0.000 0.643 36 P HA -0.195 nan 4.420 nan 0.000 0.219 36 P C 1.087 178.370 177.300 -0.027 0.000 1.146 36 P CA 1.590 64.577 63.100 -0.188 0.000 0.808 36 P CB -0.055 31.629 31.700 -0.027 0.000 0.779 37 W N 1.091 122.454 121.300 0.106 0.000 2.421 37 W HA -0.102 4.559 4.660 0.002 0.000 0.270 37 W C 1.634 178.211 176.519 0.097 0.000 1.233 37 W CA 1.552 58.943 57.345 0.076 0.000 1.226 37 W CB -2.589 26.912 29.460 0.067 0.000 1.121 37 W HN -0.034 nan 8.180 nan 0.000 0.579 38 T N -1.874 112.670 114.554 -0.015 0.000 3.035 38 T HA -0.110 4.253 4.350 0.022 0.000 0.268 38 T C 1.534 176.374 174.700 0.235 0.000 1.109 38 T CA 1.220 63.413 62.100 0.155 0.000 1.119 38 T CB -0.513 68.402 68.868 0.079 0.000 0.900 38 T HN 0.408 nan 8.240 nan 0.000 0.503 39 Q N 0.906 120.799 119.800 0.154 0.000 2.197 39 Q HA -0.193 4.161 4.340 0.022 0.000 0.207 39 Q C 2.421 178.471 176.000 0.084 0.000 0.984 39 Q CA 1.707 57.604 55.803 0.157 0.000 0.869 39 Q CB -0.340 28.453 28.738 0.093 0.000 0.906 39 Q HN 0.637 nan 8.270 nan 0.000 0.426 40 R N 0.230 120.734 120.500 0.006 0.000 2.096 40 R HA -0.203 4.150 4.340 0.022 0.000 0.240 40 R C 1.867 177.992 176.300 -0.293 0.000 1.139 40 R CA 1.768 57.785 56.100 -0.140 0.000 0.952 40 R CB -0.214 29.966 30.300 -0.200 0.000 0.854 40 R HN 0.434 nan 8.270 nan 0.000 0.436 41 H N -1.361 117.569 119.070 -0.233 0.000 2.521 41 H HA -0.094 4.478 4.556 0.028 0.000 0.286 41 H C 0.521 175.424 175.328 -0.708 0.000 1.034 41 H CA 1.048 56.792 56.048 -0.506 0.000 1.278 41 H CB 0.098 29.431 29.762 -0.715 0.000 1.386 41 H HN 0.265 nan 8.280 nan 0.000 0.567 42 F N -0.100 119.720 119.950 -0.216 0.000 2.750 42 F HA 0.366 4.902 4.527 0.015 0.000 0.297 42 F C 1.867 177.449 175.800 -0.364 0.000 1.138 42 F CA -0.205 57.479 58.000 -0.526 0.000 1.346 42 F CB 0.127 38.758 39.000 -0.616 0.000 0.965 42 F HN 0.023 nan 8.300 nan 0.000 0.514 43 A N 0.482 123.256 122.820 -0.077 0.000 2.024 43 A HA -0.121 4.213 4.320 0.022 0.000 0.220 43 A C 2.498 180.107 177.584 0.042 0.000 1.164 43 A CA 1.671 53.704 52.037 -0.007 0.000 0.643 43 A CB -0.825 18.159 19.000 -0.028 0.000 0.806 43 A HN 0.356 nan 8.150 nan 0.000 0.451 44 A N -1.407 121.425 122.820 0.020 0.000 2.093 44 A HA -0.090 4.244 4.320 0.022 0.000 0.222 44 A C 1.579 179.400 177.584 0.394 0.000 1.162 44 A CA 1.546 53.683 52.037 0.166 0.000 0.655 44 A CB -0.659 18.450 19.000 0.180 0.000 0.805 44 A HN 0.474 nan 8.150 nan 0.000 0.461 45 F N -1.273 118.727 119.950 0.083 0.000 2.776 45 F HA 0.372 4.913 4.527 0.022 0.000 0.300 45 F C 1.790 177.615 175.800 0.042 0.000 1.116 45 F CA 0.100 58.139 58.000 0.065 0.000 1.375 45 F CB -0.532 38.510 39.000 0.069 0.000 1.109 45 F HN 0.451 nan 8.300 nan 0.000 0.585 46 G N 0.678 109.610 108.800 0.221 0.000 2.709 46 G HA2 -0.250 3.723 3.960 0.022 0.000 0.228 46 G HA3 -0.250 3.723 3.960 0.022 0.000 0.228 46 G C -0.270 174.692 174.900 0.104 0.000 1.215 46 G CA -0.244 44.931 45.100 0.125 0.000 1.003 46 G HN 0.346 nan 8.290 nan 0.000 0.584 47 N N 0.698 119.445 118.700 0.078 0.000 2.405 47 N HA 0.664 5.418 4.740 0.022 0.000 0.299 47 N C 0.861 176.408 175.510 0.061 0.000 1.075 47 N CA -0.158 52.928 53.050 0.059 0.000 0.884 47 N CB 0.708 39.218 38.487 0.038 0.000 1.194 47 N HN 0.876 nan 8.380 nan 0.000 0.491 48 L N 1.318 122.573 121.223 0.053 0.000 1.563 48 L HA -0.206 4.148 4.340 0.022 0.000 0.500 48 L C 1.405 178.299 176.870 0.039 0.000 0.755 48 L CA 0.553 55.428 54.840 0.058 0.000 2.668 48 L CB -1.738 40.372 42.059 0.084 0.000 1.029 48 L HN 0.643 nan 8.230 nan 0.000 0.617 49 S N -0.010 115.709 115.700 0.031 0.000 2.593 49 S HA 0.231 4.715 4.470 0.022 0.000 0.217 49 S C 0.610 175.220 174.600 0.016 0.000 0.966 49 S CA 0.524 58.739 58.200 0.025 0.000 0.914 49 S CB 0.272 63.486 63.200 0.023 0.000 0.776 49 S HN 0.631 nan 8.310 nan 0.000 0.523 50 S N -1.113 114.594 115.700 0.012 0.000 2.567 50 S HA 0.556 5.039 4.470 0.022 0.000 0.270 50 S C -2.899 171.700 174.600 -0.002 0.000 1.152 50 S CA -1.127 57.076 58.200 0.004 0.000 0.835 50 S CB 1.067 64.269 63.200 0.003 0.000 1.115 50 S HN -0.095 nan 8.310 nan 0.000 0.459 51 P HA -0.186 nan 4.420 nan 0.000 0.217 51 P C 1.641 178.933 177.300 -0.013 0.000 1.162 51 P CA 2.848 65.938 63.100 -0.017 0.000 0.901 51 P CB -0.270 31.417 31.700 -0.021 0.000 0.793 52 A N -0.772 122.041 122.820 -0.010 0.000 1.969 52 A HA -0.038 4.296 4.320 0.022 0.000 0.218 52 A C 2.299 179.879 177.584 -0.007 0.000 1.169 52 A CA 1.912 53.943 52.037 -0.010 0.000 0.635 52 A CB -1.445 17.549 19.000 -0.009 0.000 0.810 52 A HN 0.213 nan 8.150 nan 0.000 0.445 53 A N -0.074 122.745 122.820 -0.001 0.000 1.930 53 A HA -0.027 4.307 4.320 0.022 0.000 0.217 53 A C 2.090 179.678 177.584 0.007 0.000 1.175 53 A CA 1.389 53.428 52.037 0.005 0.000 0.627 53 A CB -0.521 18.486 19.000 0.011 0.000 0.815 53 A HN 0.473 nan 8.150 nan 0.000 0.443 54 I N 0.683 121.256 120.570 0.005 0.000 2.142 54 I HA -0.271 3.912 4.170 0.022 0.000 0.240 54 I C 1.952 178.068 176.117 -0.003 0.000 1.078 54 I CA 1.821 63.125 61.300 0.008 0.000 1.343 54 I CB -0.312 37.688 38.000 0.001 0.000 1.046 54 I HN 0.652 nan 8.210 nan 0.000 0.405 55 N N 0.054 118.747 118.700 -0.011 0.000 2.280 55 N HA 0.028 4.782 4.740 0.022 0.000 0.192 55 N C 1.243 176.742 175.510 -0.019 0.000 1.109 55 N CA 0.585 53.624 53.050 -0.018 0.000 0.855 55 N CB -0.022 38.451 38.487 -0.023 0.000 0.974 55 N HN 0.155 nan 8.380 nan 0.000 0.482 56 G N -0.549 108.242 108.800 -0.014 0.000 3.042 56 G HA2 -0.065 3.909 3.960 0.022 0.000 0.212 56 G HA3 -0.065 3.909 3.960 0.022 0.000 0.212 56 G C 0.099 174.990 174.900 -0.015 0.000 1.166 56 G CA -0.465 44.626 45.100 -0.015 0.000 0.767 56 G HN 0.287 nan 8.290 nan 0.000 0.546 57 N N 1.343 120.035 118.700 -0.014 0.000 2.401 57 N HA 0.156 4.909 4.740 0.022 0.000 0.255 57 N C -1.346 174.134 175.510 -0.049 0.000 1.110 57 N CA -1.622 51.416 53.050 -0.021 0.000 0.949 57 N CB 2.285 40.773 38.487 0.001 0.000 1.110 57 N HN -0.059 nan 8.380 nan 0.000 0.490 58 P HA -0.084 nan 4.420 nan 0.000 0.220 58 P C 0.595 177.829 177.300 -0.110 0.000 1.148 58 P CA 1.209 64.268 63.100 -0.068 0.000 0.803 58 P CB 0.527 32.189 31.700 -0.063 0.000 0.782 59 K N -0.569 119.706 120.400 -0.209 0.000 2.228 59 K HA 0.017 4.350 4.320 0.022 0.000 0.202 59 K C 2.064 178.345 176.600 -0.531 0.000 1.051 59 K CA 0.496 56.524 56.287 -0.432 0.000 0.960 59 K CB -0.429 31.641 32.500 -0.716 0.000 0.743 59 K HN -0.024 nan 8.250 nan 0.000 0.458 60 V N 1.828 121.559 119.914 -0.305 0.000 2.220 60 V HA -0.306 3.827 4.120 0.022 0.000 0.246 60 V C 2.401 178.461 176.094 -0.056 0.000 1.049 60 V CA 2.199 64.440 62.300 -0.100 0.000 1.003 60 V CB -0.791 31.020 31.823 -0.021 0.000 0.634 60 V HN 0.359 nan 8.190 nan 0.000 0.444 61 A N -0.552 122.238 122.820 -0.050 0.000 1.915 61 A HA -0.379 3.955 4.320 0.022 0.000 0.220 61 A C 2.271 179.846 177.584 -0.015 0.000 1.198 61 A CA 2.690 54.710 52.037 -0.028 0.000 0.647 61 A CB -1.022 17.966 19.000 -0.021 0.000 0.825 61 A HN 0.817 nan 8.150 nan 0.000 0.456 62 H N -2.187 116.825 119.070 -0.097 0.000 2.372 62 H HA -0.137 4.432 4.556 0.021 0.000 0.301 62 H C 2.069 177.383 175.328 -0.023 0.000 1.065 62 H CA 1.807 57.813 56.048 -0.069 0.000 1.364 62 H CB -0.393 29.314 29.762 -0.091 0.000 1.406 62 H HN 0.665 nan 8.280 nan 0.000 0.521 63 H N 0.270 119.206 119.070 -0.223 0.000 2.457 63 H HA -0.051 4.519 4.556 0.024 0.000 0.297 63 H C 2.305 177.592 175.328 -0.068 0.000 1.092 63 H CA 1.653 57.633 56.048 -0.114 0.000 1.309 63 H CB -0.472 29.405 29.762 0.192 0.000 1.382 63 H HN 0.529 nan 8.280 nan 0.000 0.535 64 G N 0.218 108.953 108.800 -0.107 0.000 2.418 64 G HA2 -0.246 3.727 3.960 0.022 0.000 0.217 64 G HA3 -0.246 3.727 3.960 0.022 0.000 0.217 64 G C 1.600 176.433 174.900 -0.111 0.000 1.158 64 G CA 0.705 45.755 45.100 -0.083 0.000 0.771 64 G HN 0.381 nan 8.290 nan 0.000 0.545 65 K N 0.094 120.410 120.400 -0.140 0.000 2.009 65 K HA -0.086 4.247 4.320 0.022 0.000 0.210 65 K C 2.560 179.071 176.600 -0.149 0.000 1.049 65 K CA 1.380 57.593 56.287 -0.122 0.000 0.929 65 K CB -0.529 31.893 32.500 -0.130 0.000 0.714 65 K HN 0.201 nan 8.250 nan 0.000 0.440 66 V N 1.364 121.099 119.914 -0.299 0.000 2.317 66 V HA -0.274 3.859 4.120 0.022 0.000 0.251 66 V C 2.344 178.322 176.094 -0.194 0.000 1.065 66 V CA 1.763 63.903 62.300 -0.267 0.000 1.049 66 V CB -0.609 30.988 31.823 -0.377 0.000 0.651 66 V HN 0.120 nan 8.190 nan 0.000 0.450 67 V N -0.626 119.139 119.914 -0.248 0.000 2.332 67 V HA -0.310 3.823 4.120 0.022 0.000 0.248 67 V C 2.492 178.627 176.094 0.068 0.000 1.055 67 V CA 2.132 64.394 62.300 -0.063 0.000 1.038 67 V CB -0.598 31.223 31.823 -0.004 0.000 0.651 67 V HN 0.434 nan 8.190 nan 0.000 0.450 68 M N 0.250 119.915 119.600 0.108 0.000 2.229 68 M HA -0.036 4.457 4.480 0.022 0.000 0.264 68 M C 2.333 178.812 176.300 0.297 0.000 1.063 68 M CA 1.814 57.282 55.300 0.280 0.000 1.114 68 M CB -1.880 30.865 32.600 0.242 0.000 1.387 68 M HN 0.438 nan 8.290 nan 0.000 0.420 69 G N 0.136 109.023 108.800 0.146 0.000 2.442 69 G HA2 -0.140 3.833 3.960 0.022 0.000 0.219 69 G HA3 -0.140 3.833 3.960 0.022 0.000 0.219 69 G C 1.600 176.555 174.900 0.092 0.000 1.141 69 G CA 1.074 46.245 45.100 0.118 0.000 0.763 69 G HN 0.546 nan 8.290 nan 0.000 0.554 70 G N 0.640 109.473 108.800 0.055 0.000 2.408 70 G HA2 -0.098 3.876 3.960 0.022 0.000 0.217 70 G HA3 -0.098 3.876 3.960 0.022 0.000 0.217 70 G C 1.768 176.750 174.900 0.138 0.000 1.150 70 G CA 0.532 45.644 45.100 0.020 0.000 0.776 70 G HN 0.407 nan 8.290 nan 0.000 0.542 71 L N 0.082 121.391 121.223 0.143 0.000 2.046 71 L HA -0.070 4.283 4.340 0.022 0.000 0.208 71 L C 2.751 179.527 176.870 -0.157 0.000 1.077 71 L CA 1.624 56.523 54.840 0.097 0.000 0.747 71 L CB -0.439 41.743 42.059 0.204 0.000 0.896 71 L HN 0.378 nan 8.230 nan 0.000 0.432 72 E N 0.657 120.744 120.200 -0.188 0.000 2.085 72 E HA -0.304 4.059 4.350 0.022 0.000 0.194 72 E C 2.317 178.844 176.600 -0.122 0.000 0.994 72 E CA 1.452 57.699 56.400 -0.256 0.000 0.801 72 E CB -0.024 29.747 29.700 0.117 0.000 0.743 72 E HN 0.269 nan 8.360 nan 0.000 0.453 73 R N 0.043 120.553 120.500 0.017 0.000 2.105 73 R HA -0.171 4.183 4.340 0.022 0.000 0.239 73 R C 2.099 178.430 176.300 0.050 0.000 1.135 73 R CA 1.468 57.606 56.100 0.063 0.000 0.967 73 R CB -0.300 30.076 30.300 0.126 0.000 0.861 73 R HN 0.225 nan 8.270 nan 0.000 0.442 74 A N 1.394 124.249 122.820 0.059 0.000 1.897 74 A HA -0.040 4.294 4.320 0.022 0.000 0.215 74 A C 2.137 179.717 177.584 -0.006 0.000 1.181 74 A CA 0.907 52.925 52.037 -0.031 0.000 0.620 74 A CB -0.322 18.548 19.000 -0.217 0.000 0.821 74 A HN 0.282 nan 8.150 nan 0.000 0.443 75 I N 0.433 120.919 120.570 -0.140 0.000 2.113 75 I HA -0.303 3.881 4.170 0.022 0.000 0.242 75 I C 2.101 178.075 176.117 -0.238 0.000 1.064 75 I CA 1.990 63.057 61.300 -0.389 0.000 1.320 75 I CB -1.088 36.436 38.000 -0.794 0.000 1.028 75 I HN 0.405 nan 8.210 nan 0.000 0.406 76 K N 0.285 120.592 120.400 -0.155 0.000 2.365 76 K HA -0.042 4.292 4.320 0.022 0.000 0.199 76 K C 0.888 177.457 176.600 -0.052 0.000 1.045 76 K CA 0.587 56.825 56.287 -0.083 0.000 0.962 76 K CB -0.069 32.408 32.500 -0.040 0.000 0.759 76 K HN 0.413 nan 8.250 nan 0.000 0.469 77 N N 1.424 120.098 118.700 -0.042 0.000 2.401 77 N HA 0.094 4.847 4.740 0.022 0.000 0.264 77 N C 1.029 176.537 175.510 -0.002 0.000 1.238 77 N CA -0.023 53.019 53.050 -0.014 0.000 0.889 77 N CB 0.626 39.117 38.487 0.007 0.000 1.196 77 N HN 0.268 nan 8.380 nan 0.000 0.511 78 M N -1.713 117.867 119.600 -0.033 0.000 2.460 78 M HA 0.034 4.528 4.480 0.022 0.000 0.263 78 M C 0.161 176.635 176.300 0.290 0.000 1.071 78 M CA 1.309 56.630 55.300 0.036 0.000 1.096 78 M CB -0.138 32.290 32.600 -0.287 0.000 1.408 78 M HN -0.150 nan 8.290 nan 0.000 0.463 79 D N 1.096 121.607 120.400 0.186 0.000 2.317 79 D HA -0.025 4.628 4.640 0.022 0.000 0.211 79 D C 0.186 176.559 176.300 0.122 0.000 0.966 79 D CA 0.806 54.933 54.000 0.211 0.000 0.876 79 D CB -0.071 40.814 40.800 0.142 0.000 0.927 79 D HN 0.423 nan 8.370 nan 0.000 0.519 80 N N 0.191 118.940 118.700 0.082 0.000 2.711 80 N HA 0.180 4.933 4.740 0.022 0.000 0.263 80 N C 0.516 176.035 175.510 0.014 0.000 1.667 80 N CA -0.131 52.944 53.050 0.042 0.000 0.785 80 N CB 0.164 38.672 38.487 0.035 0.000 1.231 80 N HN -0.099 nan 8.380 nan 0.000 0.503 81 I N 0.149 120.710 120.570 -0.015 0.000 2.286 81 I HA -0.124 4.060 4.170 0.022 0.000 0.245 81 I C 2.412 178.447 176.117 -0.136 0.000 1.104 81 I CA 0.715 61.934 61.300 -0.136 0.000 1.397 81 I CB 0.106 37.954 38.000 -0.253 0.000 1.072 81 I HN 0.322 nan 8.210 nan 0.000 0.417 82 K N 1.624 121.980 120.400 -0.073 0.000 2.009 82 K HA -0.228 4.105 4.320 0.022 0.000 0.210 82 K C 2.132 178.781 176.600 0.081 0.000 1.049 82 K CA 1.950 58.233 56.287 -0.006 0.000 0.929 82 K CB -0.265 32.250 32.500 0.025 0.000 0.714 82 K HN 0.297 nan 8.250 nan 0.000 0.440 83 A N 1.066 123.929 122.820 0.072 0.000 1.940 83 A HA -0.125 4.208 4.320 0.022 0.000 0.219 83 A C 2.349 179.992 177.584 0.098 0.000 1.176 83 A CA 2.215 54.307 52.037 0.091 0.000 0.631 83 A CB -0.700 18.334 19.000 0.057 0.000 0.814 83 A HN 0.510 nan 8.150 nan 0.000 0.446 84 A N -2.563 120.311 122.820 0.089 0.000 2.015 84 A HA 0.021 4.355 4.320 0.022 0.000 0.219 84 A C 1.759 179.485 177.584 0.237 0.000 1.163 84 A CA 1.305 53.421 52.037 0.131 0.000 0.646 84 A CB -0.448 18.617 19.000 0.110 0.000 0.806 84 A HN 0.544 nan 8.150 nan 0.000 0.448 85 Y N -0.446 119.818 120.300 -0.060 0.000 2.467 85 Y HA 0.113 4.677 4.550 0.023 0.000 0.250 85 Y C 2.486 178.299 175.900 -0.144 0.000 1.155 85 Y CA -0.429 57.599 58.100 -0.120 0.000 1.249 85 Y CB -0.317 38.030 38.460 -0.188 0.000 1.146 85 Y HN 0.429 nan 8.280 nan 0.000 0.524 86 S N 0.276 116.017 115.700 0.068 0.000 2.380 86 S HA -0.269 4.215 4.470 0.022 0.000 0.229 86 S C 2.332 176.862 174.600 -0.116 0.000 1.050 86 S CA 2.518 60.726 58.200 0.014 0.000 1.100 86 S CB -0.693 62.620 63.200 0.189 0.000 0.984 86 S HN 0.504 nan 8.310 nan 0.000 0.434 87 S N 0.914 116.586 115.700 -0.047 0.000 2.489 87 S HA 0.171 4.655 4.470 0.022 0.000 0.228 87 S C 1.942 176.490 174.600 -0.088 0.000 0.995 87 S CA 0.737 58.902 58.200 -0.059 0.000 0.934 87 S CB -0.663 62.527 63.200 -0.018 0.000 0.771 87 S HN 0.558 nan 8.310 nan 0.000 0.522 88 L N 1.245 122.387 121.223 -0.136 0.000 2.056 88 L HA -0.042 4.311 4.340 0.022 0.000 0.207 88 L C 3.131 179.955 176.870 -0.077 0.000 1.078 88 L CA 1.400 56.156 54.840 -0.139 0.000 0.749 88 L CB -0.658 41.114 42.059 -0.479 0.000 0.901 88 L HN 0.476 nan 8.230 nan 0.000 0.433 89 S N -0.527 115.035 115.700 -0.229 0.000 2.356 89 S HA -0.165 4.318 4.470 0.022 0.000 0.223 89 S C 1.983 176.448 174.600 -0.226 0.000 1.032 89 S CA 1.456 59.478 58.200 -0.297 0.000 1.005 89 S CB -0.185 62.704 63.200 -0.518 0.000 0.867 89 S HN 0.168 nan 8.310 nan 0.000 0.449 90 V N 2.502 122.264 119.914 -0.254 0.000 2.219 90 V HA -0.256 3.877 4.120 0.022 0.000 0.248 90 V C 2.548 178.580 176.094 -0.103 0.000 1.053 90 V CA 2.498 64.703 62.300 -0.159 0.000 1.009 90 V CB -0.713 31.051 31.823 -0.098 0.000 0.636 90 V HN 0.580 nan 8.190 nan 0.000 0.445 91 M N -0.703 118.856 119.600 -0.069 0.000 2.110 91 M HA -0.302 4.192 4.480 0.022 0.000 0.257 91 M C 2.256 178.488 176.300 -0.113 0.000 1.071 91 M CA 2.566 57.813 55.300 -0.088 0.000 1.096 91 M CB -0.489 32.056 32.600 -0.092 0.000 1.300 91 M HN 0.491 nan 8.290 nan 0.000 0.411 92 H N -1.075 117.944 119.070 -0.086 0.000 2.389 92 H HA 0.014 4.583 4.556 0.022 0.000 0.299 92 H C 1.861 177.173 175.328 -0.028 0.000 1.081 92 H CA 1.886 57.932 56.048 -0.003 0.000 1.345 92 H CB -0.056 29.808 29.762 0.170 0.000 1.393 92 H HN 0.382 nan 8.280 nan 0.000 0.520 93 S N -0.746 114.977 115.700 0.038 0.000 2.559 93 S HA 0.096 4.580 4.470 0.022 0.000 0.226 93 S C 1.082 175.538 174.600 -0.242 0.000 1.000 93 S CA 0.033 58.204 58.200 -0.049 0.000 0.948 93 S CB 0.795 64.006 63.200 0.018 0.000 0.870 93 S HN 0.254 nan 8.310 nan 0.000 0.497 94 E N 1.113 121.143 120.200 -0.283 0.000 2.434 94 E HA 0.252 4.616 4.350 0.022 0.000 0.207 94 E C 1.627 177.961 176.600 -0.444 0.000 0.929 94 E CA 0.394 56.604 56.400 -0.316 0.000 1.001 94 E CB 0.395 30.016 29.700 -0.131 0.000 1.016 94 E HN 0.172 nan 8.360 nan 0.000 0.502 95 K N -0.459 119.732 120.400 -0.348 0.000 2.538 95 K HA 0.203 4.536 4.320 0.022 0.000 0.215 95 K C 0.738 177.281 176.600 -0.095 0.000 1.345 95 K CA 0.218 56.404 56.287 -0.167 0.000 0.985 95 K CB 0.840 33.278 32.500 -0.102 0.000 1.116 95 K HN 0.098 nan 8.250 nan 0.000 0.582 96 L N -0.338 120.805 121.223 -0.134 0.000 2.840 96 L HA 0.239 4.592 4.340 0.022 0.000 0.249 96 L C -0.352 176.579 176.870 0.102 0.000 1.119 96 L CA -0.122 54.704 54.840 -0.023 0.000 0.930 96 L CB 0.150 42.127 42.059 -0.137 0.000 1.295 96 L HN 0.172 nan 8.230 nan 0.000 0.534 97 H N -0.567 118.513 119.070 0.015 0.000 2.626 97 H HA -0.133 4.436 4.556 0.022 0.000 0.317 97 H C -0.081 175.269 175.328 0.037 0.000 1.140 97 H CA 0.071 56.138 56.048 0.031 0.000 1.134 97 H CB -1.810 27.971 29.762 0.031 0.000 1.486 97 H HN -0.015 nan 8.280 nan 0.000 0.417 98 V N 1.039 120.940 119.914 -0.023 0.000 2.529 98 V HA -0.061 4.072 4.120 0.022 0.000 0.292 98 V C 1.242 177.207 176.094 -0.216 0.000 1.028 98 V CA 0.100 62.232 62.300 -0.280 0.000 1.074 98 V CB 0.926 32.434 31.823 -0.525 0.000 0.958 98 V HN 0.497 nan 8.190 nan 0.000 0.481 99 D N 7.312 127.632 120.400 -0.134 0.000 2.455 99 D HA 0.043 4.697 4.640 0.022 0.000 0.241 99 D C -1.533 174.586 176.300 -0.301 0.000 1.138 99 D CA -1.260 52.670 54.000 -0.117 0.000 0.877 99 D CB 1.932 42.712 40.800 -0.033 0.000 1.187 99 D HN 0.256 nan 8.370 nan 0.000 0.451 100 P HA -0.130 nan 4.420 nan 0.000 0.219 100 P C 0.818 178.063 177.300 -0.092 0.000 1.146 100 P CA 0.807 63.860 63.100 -0.079 0.000 0.808 100 P CB 0.204 31.983 31.700 0.131 0.000 0.779 101 D N -0.733 119.618 120.400 -0.080 0.000 2.221 101 D HA -0.149 4.504 4.640 0.022 0.000 0.204 101 D C 1.606 177.854 176.300 -0.086 0.000 0.982 101 D CA 0.939 54.913 54.000 -0.043 0.000 0.857 101 D CB -0.521 40.271 40.800 -0.013 0.000 0.934 101 D HN 0.016 nan 8.370 nan 0.000 0.475 102 N N -0.484 118.099 118.700 -0.194 0.000 2.309 102 N HA -0.124 4.630 4.740 0.022 0.000 0.182 102 N C 1.484 176.898 175.510 -0.160 0.000 1.018 102 N CA 0.557 53.487 53.050 -0.200 0.000 0.876 102 N CB -0.297 38.051 38.487 -0.231 0.000 0.972 102 N HN 0.294 nan 8.380 nan 0.000 0.434 103 F N 1.514 121.453 119.950 -0.018 0.000 2.186 103 F HA 0.010 4.553 4.527 0.026 0.000 0.299 103 F C 2.559 178.340 175.800 -0.031 0.000 1.090 103 F CA 0.587 58.568 58.000 -0.030 0.000 1.307 103 F CB -0.638 38.327 39.000 -0.059 0.000 1.019 103 F HN 0.004 nan 8.300 nan 0.000 0.489 104 R N 0.777 121.350 120.500 0.121 0.000 2.115 104 R HA -0.100 4.254 4.340 0.022 0.000 0.230 104 R C 1.944 178.251 176.300 0.012 0.000 1.111 104 R CA 1.087 57.221 56.100 0.056 0.000 0.976 104 R CB -0.331 29.989 30.300 0.032 0.000 0.870 104 R HN 0.325 nan 8.270 nan 0.000 0.445 105 L N 0.454 121.640 121.223 -0.062 0.000 2.072 105 L HA -0.143 4.211 4.340 0.022 0.000 0.205 105 L C 2.407 179.275 176.870 -0.002 0.000 1.079 105 L CA 0.385 55.120 54.840 -0.175 0.000 0.752 105 L CB -0.552 41.193 42.059 -0.523 0.000 0.906 105 L HN 0.218 nan 8.230 nan 0.000 0.436 106 L N 0.703 121.959 121.223 0.055 0.000 2.012 106 L HA -0.181 4.173 4.340 0.022 0.000 0.210 106 L C 2.676 179.632 176.870 0.143 0.000 1.073 106 L CA 2.151 57.068 54.840 0.128 0.000 0.748 106 L CB -0.969 41.191 42.059 0.168 0.000 0.891 106 L HN 0.174 nan 8.230 nan 0.000 0.431 107 A N -0.908 121.987 122.820 0.126 0.000 1.908 107 A HA -0.243 4.091 4.320 0.022 0.000 0.218 107 A C 1.995 179.684 177.584 0.174 0.000 1.181 107 A CA 1.991 54.103 52.037 0.125 0.000 0.627 107 A CB -0.863 18.167 19.000 0.049 0.000 0.818 107 A HN 0.552 nan 8.150 nan 0.000 0.445 108 D N -0.667 119.822 120.400 0.149 0.000 2.144 108 D HA -0.098 4.556 4.640 0.022 0.000 0.200 108 D C 2.005 178.422 176.300 0.194 0.000 0.978 108 D CA 1.205 55.310 54.000 0.176 0.000 0.833 108 D CB -0.627 40.258 40.800 0.141 0.000 0.961 108 D HN 0.451 nan 8.370 nan 0.000 0.470 109 C N 0.539 119.951 119.300 0.186 0.000 2.432 109 C HA -0.081 4.392 4.460 0.022 0.000 0.277 109 C C 2.819 177.902 174.990 0.156 0.000 1.249 109 C CA 0.048 59.167 59.018 0.169 0.000 1.725 109 C CB -0.949 26.890 27.740 0.166 0.000 2.028 109 C HN 0.349 nan 8.230 nan 0.000 0.477 110 I N 0.766 121.454 120.570 0.197 0.000 2.151 110 I HA -0.262 3.921 4.170 0.022 0.000 0.243 110 I C 2.525 178.792 176.117 0.249 0.000 1.080 110 I CA 2.002 63.447 61.300 0.242 0.000 1.339 110 I CB -1.077 37.138 38.000 0.358 0.000 1.039 110 I HN 0.353 nan 8.210 nan 0.000 0.409 111 T N 0.588 115.348 114.554 0.343 0.000 2.746 111 T HA -0.171 4.192 4.350 0.022 0.000 0.267 111 T C 2.011 176.753 174.700 0.070 0.000 1.039 111 T CA 1.644 63.948 62.100 0.341 0.000 1.142 111 T CB -0.445 68.721 68.868 0.496 0.000 0.866 111 T HN 0.415 nan 8.240 nan 0.000 0.444 112 V N 0.360 120.332 119.914 0.097 0.000 2.358 112 V HA -0.170 3.964 4.120 0.022 0.000 0.246 112 V C 2.450 178.511 176.094 -0.054 0.000 1.047 112 V CA 1.670 63.990 62.300 0.033 0.000 1.035 112 V CB -1.238 30.628 31.823 0.070 0.000 0.658 112 V HN 0.607 nan 8.190 nan 0.000 0.452 113 C N -0.044 119.228 119.300 -0.046 0.000 2.436 113 C HA -0.091 4.383 4.460 0.022 0.000 0.277 113 C C 2.772 177.628 174.990 -0.223 0.000 1.241 113 C CA 1.445 60.400 59.018 -0.105 0.000 1.721 113 C CB -1.087 26.620 27.740 -0.056 0.000 2.043 113 C HN 0.535 nan 8.230 nan 0.000 0.472 114 V N 1.238 121.003 119.914 -0.249 0.000 2.343 114 V HA -0.223 3.910 4.120 0.022 0.000 0.247 114 V C 2.651 178.449 176.094 -0.493 0.000 1.051 114 V CA 2.239 64.312 62.300 -0.378 0.000 1.036 114 V CB -1.184 30.377 31.823 -0.436 0.000 0.654 114 V HN 0.624 nan 8.190 nan 0.000 0.451 115 A N -0.829 121.627 122.820 -0.607 0.000 1.930 115 A HA -0.211 4.123 4.320 0.022 0.000 0.217 115 A C 2.225 179.694 177.584 -0.192 0.000 1.175 115 A CA 2.026 53.769 52.037 -0.490 0.000 0.627 115 A CB -0.456 18.391 19.000 -0.256 0.000 0.815 115 A HN 0.491 nan 8.150 nan 0.000 0.443 116 M N -0.707 118.781 119.600 -0.187 0.000 2.108 116 M HA -0.175 4.318 4.480 0.022 0.000 0.261 116 M C 2.295 178.457 176.300 -0.230 0.000 1.066 116 M CA 2.069 57.278 55.300 -0.153 0.000 1.107 116 M CB -0.258 32.264 32.600 -0.130 0.000 1.356 116 M HN 0.459 nan 8.290 nan 0.000 0.406 117 K N 0.039 120.194 120.400 -0.407 0.000 2.057 117 K HA -0.130 4.204 4.320 0.022 0.000 0.206 117 K C 1.512 177.766 176.600 -0.576 0.000 1.050 117 K CA 1.496 57.409 56.287 -0.623 0.000 0.935 117 K CB 0.072 31.950 32.500 -1.036 0.000 0.715 117 K HN 0.182 nan 8.250 nan 0.000 0.439 118 F N 0.143 120.005 119.950 -0.146 0.000 2.446 118 F HA 0.259 4.799 4.527 0.023 0.000 0.292 118 F C 1.324 177.106 175.800 -0.029 0.000 1.096 118 F CA 0.683 58.626 58.000 -0.095 0.000 1.438 118 F CB -0.228 38.702 39.000 -0.117 0.000 1.107 118 F HN 0.277 nan 8.300 nan 0.000 0.546 119 G N 0.659 109.545 108.800 0.144 0.000 2.829 119 G HA2 -0.191 3.782 3.960 0.022 0.000 0.628 119 G HA3 -0.191 3.782 3.960 0.022 0.000 0.628 119 G C -2.160 172.843 174.900 0.172 0.000 1.412 119 G CA -0.536 44.636 45.100 0.120 0.000 0.864 119 G HN 0.038 nan 8.290 nan 0.000 0.544 120 P HA 0.001 nan 4.420 nan 0.000 0.228 120 P C 1.875 179.226 177.300 0.085 0.000 1.151 120 P CA 2.000 65.167 63.100 0.111 0.000 0.770 120 P CB 0.044 31.787 31.700 0.071 0.000 0.786 121 S N -1.962 113.787 115.700 0.082 0.000 2.478 121 S HA 0.403 4.886 4.470 0.022 0.000 0.222 121 S C 1.162 175.778 174.600 0.027 0.000 1.008 121 S CA 0.753 58.982 58.200 0.048 0.000 0.928 121 S CB -0.310 62.913 63.200 0.038 0.000 0.781 121 S HN 0.242 nan 8.310 nan 0.000 0.518 122 A N 0.937 123.770 122.820 0.021 0.000 4.102 122 A HA -0.021 4.312 4.320 0.022 0.000 0.230 122 A C -0.174 177.468 177.584 0.097 0.000 1.989 122 A CA 0.184 52.248 52.037 0.045 0.000 0.943 122 A CB -1.622 17.452 19.000 0.123 0.000 0.831 122 A HN 0.972 nan 8.150 nan 0.000 0.339 123 F N 3.583 123.528 119.950 -0.008 0.000 2.441 123 F HA 0.509 5.050 4.527 0.023 0.000 0.337 123 F C 1.125 176.936 175.800 0.019 0.000 1.182 123 F CA 0.586 58.584 58.000 -0.002 0.000 1.279 123 F CB 0.181 39.209 39.000 0.047 0.000 1.614 123 F HN 0.772 nan 8.300 nan 0.000 0.574 124 T N 1.162 115.646 114.554 -0.116 0.000 2.828 124 T HA 0.274 4.638 4.350 0.022 0.000 0.290 124 T C -1.651 172.920 174.700 -0.216 0.000 1.019 124 T CA -1.560 60.468 62.100 -0.120 0.000 1.031 124 T CB 1.192 70.023 68.868 -0.063 0.000 1.001 124 T HN 0.133 nan 8.240 nan 0.000 0.531 125 P HA -0.090 nan 4.420 nan 0.000 0.216 125 P C 1.262 178.487 177.300 -0.125 0.000 1.153 125 P CA 0.999 64.018 63.100 -0.134 0.000 0.858 125 P CB -0.023 31.641 31.700 -0.061 0.000 0.789 126 D N -0.858 119.493 120.400 -0.081 0.000 2.149 126 D HA -0.108 4.545 4.640 0.022 0.000 0.198 126 D C 1.961 178.235 176.300 -0.043 0.000 0.990 126 D CA 1.063 55.038 54.000 -0.043 0.000 0.839 126 D CB -0.394 40.392 40.800 -0.022 0.000 0.948 126 D HN -0.007 nan 8.370 nan 0.000 0.460 127 V N 0.711 120.566 119.914 -0.098 0.000 2.358 127 V HA -0.209 3.924 4.120 0.022 0.000 0.246 127 V C 2.576 178.624 176.094 -0.076 0.000 1.047 127 V CA 1.407 63.664 62.300 -0.073 0.000 1.035 127 V CB -0.461 31.309 31.823 -0.089 0.000 0.658 127 V HN 0.188 nan 8.190 nan 0.000 0.452 128 Q N -0.088 119.479 119.800 -0.389 0.000 2.124 128 Q HA -0.279 4.075 4.340 0.022 0.000 0.202 128 Q C 2.327 178.367 176.000 0.067 0.000 0.977 128 Q CA 2.057 57.683 55.803 -0.296 0.000 0.850 128 Q CB -0.092 28.309 28.738 -0.562 0.000 0.901 128 Q HN 0.765 nan 8.270 nan 0.000 0.429 129 E N -0.600 119.616 120.200 0.027 0.000 2.058 129 E HA -0.221 4.142 4.350 0.022 0.000 0.194 129 E C 1.671 178.364 176.600 0.155 0.000 0.997 129 E CA 1.181 57.629 56.400 0.081 0.000 0.801 129 E CB -0.096 29.632 29.700 0.046 0.000 0.746 129 E HN 0.449 nan 8.360 nan 0.000 0.450 130 A N 1.190 124.121 122.820 0.184 0.000 1.930 130 A HA -0.120 4.213 4.320 0.022 0.000 0.215 130 A C 1.978 179.774 177.584 0.354 0.000 1.176 130 A CA 0.677 52.866 52.037 0.254 0.000 0.632 130 A CB -1.075 18.047 19.000 0.202 0.000 0.819 130 A HN 0.691 nan 8.150 nan 0.000 0.445 131 W N 0.808 122.219 121.300 0.186 0.000 2.333 131 W HA -0.288 4.384 4.660 0.021 0.000 0.316 131 W C 2.122 178.837 176.519 0.326 0.000 1.215 131 W CA 2.347 59.859 57.345 0.279 0.000 1.278 131 W CB -0.255 29.413 29.460 0.347 0.000 1.154 131 W HN 0.459 nan 8.180 nan 0.000 0.486 132 Q N 1.266 121.227 119.800 0.268 0.000 2.096 132 Q HA -0.294 4.060 4.340 0.022 0.000 0.208 132 Q C 2.233 178.267 176.000 0.056 0.000 0.993 132 Q CA 2.776 58.648 55.803 0.115 0.000 0.862 132 Q CB -0.863 27.966 28.738 0.151 0.000 0.915 132 Q HN 0.305 nan 8.270 nan 0.000 0.416 133 K N -1.284 119.200 120.400 0.141 0.000 2.147 133 K HA -0.154 4.180 4.320 0.022 0.000 0.205 133 K C 1.970 178.701 176.600 0.218 0.000 1.049 133 K CA 1.160 57.535 56.287 0.146 0.000 0.936 133 K CB -0.355 32.278 32.500 0.223 0.000 0.722 133 K HN 0.287 nan 8.250 nan 0.000 0.446 134 F N 1.706 121.718 119.950 0.103 0.000 2.075 134 F HA -0.138 4.402 4.527 0.023 0.000 0.297 134 F C 1.614 177.293 175.800 -0.201 0.000 1.113 134 F CA 1.386 59.383 58.000 -0.005 0.000 1.218 134 F CB -0.330 38.509 39.000 -0.268 0.000 0.984 134 F HN -0.071 nan 8.300 nan 0.000 0.472 135 L N 0.043 120.976 121.223 -0.484 0.000 2.131 135 L HA -0.176 4.177 4.340 0.022 0.000 0.210 135 L C 2.705 179.376 176.870 -0.331 0.000 1.092 135 L CA 1.082 55.620 54.840 -0.504 0.000 0.759 135 L CB -1.295 40.551 42.059 -0.355 0.000 0.903 135 L HN 0.290 nan 8.230 nan 0.000 0.435 136 A N -0.420 122.274 122.820 -0.209 0.000 2.014 136 A HA -0.061 4.273 4.320 0.022 0.000 0.218 136 A C 2.288 179.756 177.584 -0.193 0.000 1.163 136 A CA 1.203 53.152 52.037 -0.148 0.000 0.652 136 A CB -0.429 18.521 19.000 -0.083 0.000 0.808 136 A HN 0.200 nan 8.150 nan 0.000 0.449 137 V N -0.717 119.053 119.914 -0.240 0.000 2.346 137 V HA -0.164 3.969 4.120 0.022 0.000 0.244 137 V C 2.523 178.385 176.094 -0.386 0.000 1.037 137 V CA 1.626 63.775 62.300 -0.252 0.000 1.029 137 V CB -0.835 30.899 31.823 -0.148 0.000 0.663 137 V HN 0.320 nan 8.190 nan 0.000 0.454 138 V N 0.055 119.617 119.914 -0.587 0.000 2.250 138 V HA -0.286 3.848 4.120 0.022 0.000 0.250 138 V C 2.481 178.320 176.094 -0.426 0.000 1.060 138 V CA 2.308 64.207 62.300 -0.668 0.000 1.030 138 V CB -0.563 30.806 31.823 -0.757 0.000 0.643 138 V HN 0.401 nan 8.190 nan 0.000 0.445 139 V N -0.133 119.585 119.914 -0.326 0.000 2.407 139 V HA -0.244 3.889 4.120 0.022 0.000 0.248 139 V C 2.617 178.571 176.094 -0.234 0.000 1.055 139 V CA 1.988 64.141 62.300 -0.245 0.000 1.049 139 V CB -0.924 30.843 31.823 -0.092 0.000 0.662 139 V HN 0.585 nan 8.190 nan 0.000 0.455 140 A N -0.280 122.428 122.820 -0.187 0.000 1.930 140 A HA -0.035 4.298 4.320 0.022 0.000 0.217 140 A C 2.328 179.812 177.584 -0.168 0.000 1.175 140 A CA 1.817 53.772 52.037 -0.135 0.000 0.627 140 A CB -0.579 18.358 19.000 -0.105 0.000 0.815 140 A HN 0.567 nan 8.150 nan 0.000 0.443 141 A N -0.834 121.851 122.820 -0.225 0.000 2.067 141 A HA 0.206 4.540 4.320 0.022 0.000 0.217 141 A C 1.978 179.442 177.584 -0.199 0.000 1.156 141 A CA 0.912 52.835 52.037 -0.190 0.000 0.683 141 A CB -0.387 18.458 19.000 -0.259 0.000 0.808 141 A HN 0.440 nan 8.150 nan 0.000 0.455 142 L N -0.012 121.010 121.223 -0.334 0.000 2.395 142 L HA 0.015 4.368 4.340 0.022 0.000 0.218 142 L C 0.760 177.291 176.870 -0.565 0.000 1.130 142 L CA -0.034 54.460 54.840 -0.576 0.000 0.826 142 L CB -0.057 41.305 42.059 -1.162 0.000 0.941 142 L HN 0.212 nan 8.230 nan 0.000 0.451 143 S N -0.291 115.199 115.700 -0.351 0.000 2.614 143 S HA 0.207 4.691 4.470 0.022 0.000 0.265 143 S C 0.121 174.645 174.600 -0.127 0.000 1.303 143 S CA -0.695 57.452 58.200 -0.089 0.000 1.000 143 S CB 0.907 64.115 63.200 0.013 0.000 0.935 143 S HN 0.149 nan 8.310 nan 0.000 0.551 144 R N 2.006 122.453 120.500 -0.089 0.000 2.481 144 R HA -0.087 4.267 4.340 0.022 0.000 0.291 144 R C -0.783 175.416 176.300 -0.169 0.000 0.934 144 R CA 0.389 56.392 56.100 -0.162 0.000 1.116 144 R CB -0.647 29.548 30.300 -0.175 0.000 0.895 144 R HN 0.530 nan 8.270 nan 0.000 0.410 145 Y N 3.732 123.902 120.300 -0.216 0.000 2.327 145 Y HA 0.413 4.977 4.550 0.024 0.000 0.336 145 Y C -0.255 175.527 175.900 -0.197 0.000 1.035 145 Y CA -1.170 56.823 58.100 -0.178 0.000 1.165 145 Y CB 0.154 38.563 38.460 -0.086 0.000 1.181 145 Y HN 0.498 nan 8.280 nan 0.000 0.494 146 H N 0.000 119.142 119.070 0.120 0.000 2.539 146 H HA 0.000 4.569 4.556 0.022 0.000 0.296 146 H CA 0.000 56.070 56.048 0.037 0.000 1.023 146 H CB 0.000 29.781 29.762 0.031 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496