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 1vq5_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.125 176.300 -0.292 0.000 1.140 1 M CA 0.000 55.147 55.300 -0.255 0.000 0.988 1 M CB 0.000 32.486 32.600 -0.190 0.000 1.302 2 H N 1.717 120.776 119.070 -0.018 0.000 2.567 2 H HA 0.844 5.400 4.556 -0.000 0.000 0.345 2 H C 0.015 175.357 175.328 0.024 0.000 1.169 2 H CA -0.308 55.769 56.048 0.048 0.000 1.227 2 H CB 1.875 31.737 29.762 0.167 0.000 1.607 2 H HN 0.718 nan 8.280 nan 0.000 0.534 3 A N 3.057 125.997 122.820 0.199 0.000 2.249 3 A HA 0.377 4.697 4.320 -0.000 0.000 0.314 3 A C -0.695 176.967 177.584 0.130 0.000 1.290 3 A CA -0.562 51.538 52.037 0.105 0.000 0.893 3 A CB -0.004 19.031 19.000 0.057 0.000 1.165 3 A HN 0.577 nan 8.150 nan 0.000 0.530 4 L N 3.509 124.790 121.223 0.096 0.000 2.275 4 L HA 0.531 4.871 4.340 -0.000 0.000 0.288 4 L C -0.942 175.975 176.870 0.078 0.000 1.046 4 L CA -0.594 54.303 54.840 0.095 0.000 0.805 4 L CB 1.681 43.770 42.059 0.051 0.000 1.193 4 L HN 0.447 nan 8.230 nan 0.000 0.426 5 V N 3.867 123.830 119.914 0.083 0.000 2.482 5 V HA 0.220 4.340 4.120 -0.000 0.000 0.295 5 V C -0.138 176.015 176.094 0.098 0.000 1.026 5 V CA -0.681 61.670 62.300 0.084 0.000 0.856 5 V CB 1.675 33.535 31.823 0.061 0.000 1.001 5 V HN 0.732 nan 8.190 nan 0.000 0.424 6 Q N 3.644 123.510 119.800 0.110 0.000 2.293 6 Q HA 0.398 4.738 4.340 -0.000 0.000 0.263 6 Q C -0.110 175.962 176.000 0.120 0.000 1.002 6 Q CA -0.039 55.831 55.803 0.111 0.000 0.910 6 Q CB 0.906 29.696 28.738 0.086 0.000 1.185 6 Q HN 0.813 nan 8.270 nan 0.000 0.401 7 L N 3.328 124.630 121.223 0.131 0.000 2.817 7 L HA 0.344 4.684 4.340 -0.000 0.000 0.248 7 L C 0.211 177.169 176.870 0.147 0.000 1.133 7 L CA 0.034 54.961 54.840 0.145 0.000 0.935 7 L CB 0.449 42.578 42.059 0.117 0.000 1.266 7 L HN 0.485 nan 8.230 nan 0.000 0.535 8 R N 0.047 120.644 120.500 0.161 0.000 2.561 8 R HA 0.492 4.832 4.340 -0.000 0.000 0.297 8 R C 0.149 176.534 176.300 0.141 0.000 0.969 8 R CA -0.591 55.619 56.100 0.184 0.000 0.879 8 R CB 1.865 32.343 30.300 0.297 0.000 1.178 8 R HN -0.004 nan 8.270 nan 0.000 0.445 9 G N 0.765 109.618 108.800 0.088 0.000 2.732 9 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.244 9 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.244 9 G C 0.732 175.611 174.900 -0.035 0.000 1.226 9 G CA -0.188 44.924 45.100 0.019 0.000 0.860 9 G HN 0.873 nan 8.290 nan 0.000 0.583 10 E N -1.181 118.971 120.200 -0.080 0.000 2.230 10 E HA -0.027 4.323 4.350 -0.000 0.000 0.192 10 E C 0.659 177.191 176.600 -0.112 0.000 0.987 10 E CA -0.045 56.277 56.400 -0.130 0.000 0.841 10 E CB -0.082 29.543 29.700 -0.127 0.000 0.783 10 E HN 0.142 nan 8.360 nan 0.000 0.481 11 V N 3.408 123.281 119.914 -0.069 0.000 2.540 11 V HA -0.096 4.024 4.120 -0.000 0.000 0.297 11 V C 0.323 176.382 176.094 -0.057 0.000 1.024 11 V CA 0.626 62.892 62.300 -0.057 0.000 1.105 11 V CB -0.059 31.743 31.823 -0.034 0.000 0.938 11 V HN 0.497 nan 8.190 nan 0.000 0.482 12 N N 0.745 119.399 118.700 -0.078 0.000 2.972 12 N HA -0.195 4.545 4.740 -0.000 0.000 0.225 12 N C 0.151 175.570 175.510 -0.153 0.000 0.883 12 N CA 1.676 54.670 53.050 -0.093 0.000 1.010 12 N CB -0.856 37.602 38.487 -0.050 0.000 1.052 12 N HN 0.898 nan 8.380 nan 0.000 0.598 13 M N 0.756 120.244 119.600 -0.187 0.000 2.211 13 M HA 0.301 4.781 4.480 -0.000 0.000 0.356 13 M C 0.375 176.506 176.300 -0.282 0.000 1.216 13 M CA -0.254 54.853 55.300 -0.321 0.000 1.134 13 M CB 0.722 32.914 32.600 -0.680 0.000 1.564 13 M HN -0.031 nan 8.290 nan 0.000 0.463 14 H N 2.844 121.828 119.070 -0.143 0.000 3.134 14 H HA -0.052 4.504 4.556 -0.000 0.000 0.326 14 H C 0.809 176.059 175.328 -0.131 0.000 1.017 14 H CA 0.968 56.958 56.048 -0.097 0.000 1.359 14 H CB 0.439 30.170 29.762 -0.051 0.000 1.300 14 H HN 0.856 nan 8.280 nan 0.000 0.596 15 T N 1.620 116.196 114.554 0.037 0.000 2.821 15 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 15 T C 1.538 176.220 174.700 -0.030 0.000 1.046 15 T CA 1.446 63.534 62.100 -0.021 0.000 1.139 15 T CB -0.082 68.779 68.868 -0.012 0.000 0.871 15 T HN 0.705 nan 8.240 nan 0.000 0.454 16 D N 1.149 121.544 120.400 -0.008 0.000 2.264 16 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 16 D C 1.843 178.114 176.300 -0.049 0.000 0.966 16 D CA 0.629 54.609 54.000 -0.033 0.000 0.864 16 D CB -0.485 40.291 40.800 -0.039 0.000 0.933 16 D HN 0.408 nan 8.370 nan 0.000 0.499 17 I N -0.150 120.390 120.570 -0.049 0.000 2.584 17 I HA -0.116 4.054 4.170 -0.000 0.000 0.255 17 I C 2.726 178.753 176.117 -0.149 0.000 1.145 17 I CA 0.358 61.605 61.300 -0.088 0.000 1.462 17 I CB -0.212 37.718 38.000 -0.117 0.000 1.102 17 I HN -0.013 nan 8.210 nan 0.000 0.433 18 Q N 0.924 120.627 119.800 -0.161 0.000 2.079 18 Q HA -0.212 4.128 4.340 -0.000 0.000 0.200 18 Q C 1.535 177.452 176.000 -0.138 0.000 0.974 18 Q CA 1.525 57.224 55.803 -0.174 0.000 0.840 18 Q CB 0.193 28.836 28.738 -0.158 0.000 0.898 18 Q HN 0.417 nan 8.270 nan 0.000 0.430 19 D N -0.593 119.746 120.400 -0.102 0.000 2.178 19 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 19 D C 1.703 177.949 176.300 -0.091 0.000 0.974 19 D CA 1.303 55.252 54.000 -0.086 0.000 0.841 19 D CB -0.171 40.593 40.800 -0.059 0.000 0.953 19 D HN 0.234 nan 8.370 nan 0.000 0.478 20 T N 1.234 115.734 114.554 -0.088 0.000 2.737 20 T HA -0.036 4.314 4.350 -0.000 0.000 0.265 20 T C 2.221 176.868 174.700 -0.089 0.000 1.038 20 T CA 0.407 62.460 62.100 -0.079 0.000 1.144 20 T CB -0.249 68.579 68.868 -0.067 0.000 0.866 20 T HN 0.124 nan 8.240 nan 0.000 0.434 21 L N 0.720 121.877 121.223 -0.110 0.000 2.079 21 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 21 L C 2.681 179.435 176.870 -0.194 0.000 1.081 21 L CA 1.550 56.317 54.840 -0.123 0.000 0.752 21 L CB -0.541 41.435 42.059 -0.138 0.000 0.896 21 L HN 0.384 nan 8.230 nan 0.000 0.433 22 E N -0.486 119.563 120.200 -0.252 0.000 2.152 22 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 22 E C 2.227 178.714 176.600 -0.188 0.000 0.983 22 E CA 0.866 57.021 56.400 -0.408 0.000 0.818 22 E CB 0.006 29.528 29.700 -0.296 0.000 0.758 22 E HN 0.493 nan 8.360 nan 0.000 0.467 23 M N 0.196 119.739 119.600 -0.095 0.000 2.476 23 M HA -0.035 4.445 4.480 -0.000 0.000 0.262 23 M C 1.150 177.452 176.300 0.003 0.000 1.079 23 M CA 0.840 56.120 55.300 -0.033 0.000 1.104 23 M CB 0.306 32.878 32.600 -0.047 0.000 1.409 23 M HN 0.059 nan 8.290 nan 0.000 0.467 24 L N 0.461 121.678 121.223 -0.011 0.000 2.791 24 L HA 0.172 4.512 4.340 -0.000 0.000 0.239 24 L C 0.102 176.997 176.870 0.042 0.000 1.203 24 L CA -0.289 54.582 54.840 0.051 0.000 1.002 24 L CB -0.470 41.617 42.059 0.046 0.000 1.295 24 L HN 0.384 nan 8.230 nan 0.000 0.504 25 N N 1.236 119.957 118.700 0.034 0.000 2.708 25 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 25 N C 0.059 175.651 175.510 0.136 0.000 1.123 25 N CA 1.194 54.323 53.050 0.133 0.000 0.739 25 N CB -1.367 37.211 38.487 0.152 0.000 1.113 25 N HN 0.584 nan 8.380 nan 0.000 0.561 26 I N -2.402 118.130 120.570 -0.064 0.000 2.354 26 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 26 I C 0.322 176.325 176.117 -0.190 0.000 0.989 26 I CA -0.558 60.770 61.300 0.047 0.000 1.188 26 I CB 1.235 39.266 38.000 0.051 0.000 1.342 26 I HN -0.091 nan 8.210 nan 0.000 0.457 27 H N 4.212 123.345 119.070 0.106 0.000 3.052 27 H HA 0.463 5.019 4.556 -0.000 0.000 0.257 27 H C -0.835 174.273 175.328 -0.367 0.000 1.193 27 H CA -0.285 55.718 56.048 -0.076 0.000 1.072 27 H CB 0.214 29.960 29.762 -0.026 0.000 1.685 27 H HN 0.587 nan 8.280 nan 0.000 0.630 28 H N -0.718 118.264 119.070 -0.148 0.000 3.046 28 H HA 0.242 4.798 4.556 -0.000 0.000 0.361 28 H C -0.503 174.660 175.328 -0.276 0.000 1.235 28 H CA -0.896 54.935 56.048 -0.362 0.000 1.146 28 H CB 2.214 31.453 29.762 -0.871 0.000 1.859 28 H HN -0.107 nan 8.280 nan 0.000 0.548 29 V N 2.321 122.207 119.914 -0.046 0.000 2.963 29 V HA -0.118 4.002 4.120 -0.000 0.000 0.306 29 V C 0.779 176.898 176.094 0.043 0.000 1.077 29 V CA 0.245 62.553 62.300 0.014 0.000 1.124 29 V CB 0.225 32.064 31.823 0.026 0.000 0.987 29 V HN 0.913 nan 8.190 nan 0.000 0.487 30 N N 0.851 119.614 118.700 0.106 0.000 2.753 30 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 30 N C 0.017 175.683 175.510 0.259 0.000 1.097 30 N CA 1.086 54.226 53.050 0.150 0.000 0.786 30 N CB -1.474 37.081 38.487 0.113 0.000 1.137 30 N HN 0.898 nan 8.380 nan 0.000 0.566 31 H N -0.612 118.506 119.070 0.079 0.000 2.467 31 H HA 0.457 5.013 4.556 -0.000 0.000 0.326 31 H C -0.014 175.351 175.328 0.061 0.000 1.094 31 H CA -0.515 55.577 56.048 0.073 0.000 1.253 31 H CB 1.665 31.495 29.762 0.113 0.000 1.439 31 H HN 0.279 nan 8.280 nan 0.000 0.479 32 C N 3.513 122.879 119.300 0.109 0.000 2.454 32 C HA 0.650 5.110 4.460 -0.000 0.000 0.336 32 C C 0.221 175.234 174.990 0.039 0.000 1.189 32 C CA -0.059 58.999 59.018 0.068 0.000 1.877 32 C CB 1.483 29.247 27.740 0.041 0.000 2.348 32 C HN 0.858 nan 8.230 nan 0.000 0.508 33 T N 3.146 117.723 114.554 0.039 0.000 2.865 33 T HA 0.651 5.001 4.350 -0.000 0.000 0.294 33 T C -1.656 173.049 174.700 0.008 0.000 1.119 33 T CA -0.483 61.630 62.100 0.022 0.000 1.007 33 T CB 1.111 70.002 68.868 0.038 0.000 1.225 33 T HN 0.710 nan 8.240 nan 0.000 0.515 34 L N 2.560 123.771 121.223 -0.019 0.000 2.333 34 L HA 0.817 5.157 4.340 -0.000 0.000 0.280 34 L C -0.585 176.224 176.870 -0.102 0.000 1.004 34 L CA -1.178 53.636 54.840 -0.044 0.000 0.820 34 L CB 1.809 43.834 42.059 -0.058 0.000 1.247 34 L HN 0.398 nan 8.230 nan 0.000 0.416 35 V N 4.915 124.752 119.914 -0.128 0.000 2.588 35 V HA 0.611 4.731 4.120 -0.000 0.000 0.304 35 V C -2.407 173.475 176.094 -0.354 0.000 1.042 35 V CA -2.112 59.994 62.300 -0.324 0.000 0.877 35 V CB 2.542 34.220 31.823 -0.242 0.000 0.996 35 V HN 0.487 nan 8.190 nan 0.000 0.425 36 P HA 0.161 nan 4.420 nan 0.000 0.269 36 P C -0.831 176.351 177.300 -0.197 0.000 1.217 36 P CA 0.142 63.041 63.100 -0.335 0.000 0.783 36 P CB 0.340 31.842 31.700 -0.330 0.000 0.898 37 E N 0.859 121.014 120.200 -0.075 0.000 2.079 37 E HA 0.218 4.568 4.350 -0.000 0.000 0.252 37 E C -0.365 176.276 176.600 0.069 0.000 0.992 37 E CA -0.134 56.285 56.400 0.031 0.000 0.829 37 E CB 0.247 29.945 29.700 -0.003 0.000 1.158 37 E HN 0.408 nan 8.360 nan 0.000 0.435 38 T N 0.406 115.043 114.554 0.139 0.000 2.807 38 T HA 0.140 4.490 4.350 -0.000 0.000 0.277 38 T C 0.592 175.365 174.700 0.123 0.000 1.006 38 T CA -0.771 61.414 62.100 0.141 0.000 1.006 38 T CB 1.214 70.209 68.868 0.212 0.000 1.274 38 T HN 0.157 nan 8.240 nan 0.000 0.569 39 D N 0.560 121.009 120.400 0.081 0.000 2.137 39 D HA 0.051 4.691 4.640 -0.000 0.000 0.202 39 D C 2.205 178.525 176.300 0.033 0.000 0.970 39 D CA 1.122 55.153 54.000 0.051 0.000 0.837 39 D CB -0.481 40.337 40.800 0.029 0.000 0.981 39 D HN 0.515 nan 8.370 nan 0.000 0.475 40 A N 0.233 123.059 122.820 0.011 0.000 1.877 40 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 40 A C 2.115 179.643 177.584 -0.092 0.000 1.186 40 A CA 1.215 53.209 52.037 -0.072 0.000 0.620 40 A CB -1.182 17.733 19.000 -0.142 0.000 0.822 40 A HN 0.260 nan 8.150 nan 0.000 0.443 41 Y N -0.782 119.511 120.300 -0.012 0.000 2.293 41 Y HA -0.127 4.423 4.550 -0.000 0.000 0.291 41 Y C 2.702 178.578 175.900 -0.040 0.000 1.137 41 Y CA 1.632 59.719 58.100 -0.022 0.000 1.202 41 Y CB -0.138 38.319 38.460 -0.005 0.000 0.990 41 Y HN 0.210 nan 8.280 nan 0.000 0.537 42 R N -0.297 120.280 120.500 0.129 0.000 2.081 42 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 42 R C 2.531 178.827 176.300 -0.006 0.000 1.131 42 R CA 1.229 57.359 56.100 0.051 0.000 0.960 42 R CB -0.757 29.582 30.300 0.066 0.000 0.856 42 R HN 0.451 nan 8.270 nan 0.000 0.436 43 G N 0.459 109.255 108.800 -0.007 0.000 2.418 43 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 43 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 43 G C 1.398 176.270 174.900 -0.046 0.000 1.158 43 G CA 0.759 45.842 45.100 -0.028 0.000 0.771 43 G HN 0.207 nan 8.290 nan 0.000 0.545 44 M N 0.631 120.200 119.600 -0.053 0.000 2.132 44 M HA -0.051 4.429 4.480 -0.000 0.000 0.263 44 M C 2.786 179.038 176.300 -0.080 0.000 1.065 44 M CA 1.502 56.766 55.300 -0.060 0.000 1.122 44 M CB -0.409 32.156 32.600 -0.059 0.000 1.365 44 M HN 0.234 nan 8.290 nan 0.000 0.411 45 V N -2.132 117.705 119.914 -0.129 0.000 2.667 45 V HA 0.003 4.123 4.120 -0.000 0.000 0.252 45 V C 2.350 178.275 176.094 -0.282 0.000 1.065 45 V CA 1.414 63.539 62.300 -0.291 0.000 1.083 45 V CB -1.596 29.890 31.823 -0.563 0.000 0.692 45 V HN 0.345 nan 8.190 nan 0.000 0.468 46 A N 0.672 123.395 122.820 -0.161 0.000 1.898 46 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 46 A C 2.392 179.962 177.584 -0.024 0.000 1.181 46 A CA 2.020 54.013 52.037 -0.072 0.000 0.620 46 A CB -0.576 18.406 19.000 -0.030 0.000 0.819 46 A HN 0.581 nan 8.150 nan 0.000 0.442 47 K N -0.487 119.898 120.400 -0.025 0.000 2.211 47 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 47 K C 1.232 177.869 176.600 0.062 0.000 1.050 47 K CA 1.350 57.642 56.287 0.010 0.000 0.945 47 K CB -0.065 32.427 32.500 -0.014 0.000 0.732 47 K HN 0.249 nan 8.250 nan 0.000 0.451 48 V N 1.721 121.657 119.914 0.036 0.000 3.650 48 V HA -0.106 4.014 4.120 -0.000 0.000 0.271 48 V C 1.793 177.981 176.094 0.156 0.000 1.281 48 V CA 0.409 62.776 62.300 0.113 0.000 1.120 48 V CB -0.260 31.576 31.823 0.022 0.000 0.856 48 V HN 0.457 nan 8.190 nan 0.000 0.443 49 N N 1.834 120.576 118.700 0.069 0.000 2.182 49 N HA -0.281 4.459 4.740 -0.000 0.000 0.200 49 N C 1.172 176.744 175.510 0.102 0.000 0.989 49 N CA 2.391 55.504 53.050 0.106 0.000 0.907 49 N CB -0.050 38.494 38.487 0.095 0.000 1.048 49 N HN 0.529 nan 8.380 nan 0.000 0.494 50 D N -1.456 118.948 120.400 0.007 0.000 2.340 50 D HA -0.023 4.617 4.640 -0.000 0.000 0.220 50 D C 0.374 176.355 176.300 -0.533 0.000 1.039 50 D CA 0.360 54.194 54.000 -0.277 0.000 0.866 50 D CB -0.094 40.432 40.800 -0.456 0.000 0.913 50 D HN 0.402 nan 8.370 nan 0.000 0.523 51 F N 0.011 119.982 119.950 0.035 0.000 2.729 51 F HA 0.221 4.748 4.527 0.000 0.000 0.315 51 F C 0.448 176.269 175.800 0.035 0.000 1.102 51 F CA -0.363 57.651 58.000 0.023 0.000 1.204 51 F CB 0.843 39.849 39.000 0.009 0.000 1.052 51 F HN -0.288 nan 8.300 nan 0.000 0.551 52 V N -0.117 119.913 119.914 0.193 0.000 3.164 52 V HA 0.904 5.024 4.120 -0.000 0.000 0.313 52 V C -1.251 174.947 176.094 0.174 0.000 1.188 52 V CA -0.999 61.402 62.300 0.169 0.000 1.058 52 V CB 2.183 34.097 31.823 0.152 0.000 1.110 52 V HN -0.049 nan 8.190 nan 0.000 0.453 53 A N 2.416 125.321 122.820 0.141 0.000 2.375 53 A HA 0.900 5.220 4.320 -0.000 0.000 0.295 53 A C -1.137 176.472 177.584 0.042 0.000 1.066 53 A CA -0.378 51.659 52.037 0.000 0.000 0.722 53 A CB 0.990 19.887 19.000 -0.171 0.000 1.206 53 A HN 1.347 nan 8.150 nan 0.000 0.435 54 F N 0.550 120.384 119.950 -0.195 0.000 2.664 54 F HA 0.976 5.503 4.527 0.000 0.000 0.317 54 F C 0.140 175.890 175.800 -0.083 0.000 1.108 54 F CA -0.461 57.460 58.000 -0.132 0.000 0.957 54 F CB 1.427 40.364 39.000 -0.105 0.000 1.365 54 F HN 1.385 nan 8.300 nan 0.000 0.475 55 G N 0.526 109.386 108.800 0.100 0.000 2.352 55 G HA2 0.268 4.228 3.960 -0.000 0.000 0.305 55 G HA3 0.268 4.228 3.960 -0.000 0.000 0.305 55 G C -2.317 172.783 174.900 0.334 0.000 1.537 55 G CA -1.073 44.127 45.100 0.166 0.000 0.959 55 G HN 1.058 nan 8.290 nan 0.000 0.668 56 E N 1.557 121.939 120.200 0.305 0.000 2.257 56 E HA 0.437 4.787 4.350 -0.000 0.000 0.278 56 E C -1.828 174.793 176.600 0.035 0.000 1.049 56 E CA -1.507 54.932 56.400 0.064 0.000 0.876 56 E CB 1.111 30.773 29.700 -0.064 0.000 1.035 56 E HN 0.267 nan 8.360 nan 0.000 0.419 57 P HA 0.049 nan 4.420 nan 0.000 0.278 57 P C -0.867 176.429 177.300 -0.006 0.000 1.258 57 P CA -0.573 62.531 63.100 0.007 0.000 0.811 57 P CB 1.287 32.989 31.700 0.002 0.000 1.063 58 S N -0.007 115.694 115.700 0.002 0.000 2.610 58 S HA 0.095 4.565 4.470 -0.000 0.000 0.273 58 S C 1.427 176.029 174.600 0.004 0.000 1.274 58 S CA -0.213 57.989 58.200 0.004 0.000 1.023 58 S CB 1.145 64.352 63.200 0.011 0.000 0.962 58 S HN 0.478 nan 8.310 nan 0.000 0.523 59 Q N 1.575 121.383 119.800 0.012 0.000 2.062 59 Q HA -0.265 4.075 4.340 -0.000 0.000 0.209 59 Q C 1.752 177.764 176.000 0.021 0.000 0.996 59 Q CA 2.749 58.567 55.803 0.025 0.000 0.859 59 Q CB -0.592 28.183 28.738 0.061 0.000 0.920 59 Q HN 0.923 nan 8.270 nan 0.000 0.415 60 E N -0.713 119.500 120.200 0.022 0.000 2.049 60 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 60 E C 2.135 178.740 176.600 0.009 0.000 1.007 60 E CA 1.760 58.170 56.400 0.017 0.000 0.809 60 E CB -0.519 29.190 29.700 0.015 0.000 0.749 60 E HN 0.411 nan 8.360 nan 0.000 0.450 61 T N 2.069 116.627 114.554 0.007 0.000 2.607 61 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 61 T C 1.881 176.580 174.700 -0.003 0.000 1.049 61 T CA 1.427 63.529 62.100 0.003 0.000 1.162 61 T CB -0.458 68.413 68.868 0.005 0.000 0.863 61 T HN 0.041 nan 8.240 nan 0.000 0.424 62 L N 1.332 122.551 121.223 -0.006 0.000 2.013 62 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 62 L C 2.331 179.192 176.870 -0.015 0.000 1.073 62 L CA 1.906 56.737 54.840 -0.015 0.000 0.753 62 L CB -0.848 41.196 42.059 -0.025 0.000 0.890 62 L HN 0.313 nan 8.230 nan 0.000 0.432 63 E N -1.329 118.867 120.200 -0.005 0.000 2.070 63 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 63 E C 1.940 178.537 176.600 -0.006 0.000 1.004 63 E CA 2.040 58.440 56.400 -0.001 0.000 0.805 63 E CB -0.196 29.510 29.700 0.011 0.000 0.744 63 E HN 0.596 nan 8.360 nan 0.000 0.451 64 T N 0.357 114.908 114.554 -0.006 0.000 2.684 64 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 64 T C 2.017 176.706 174.700 -0.019 0.000 1.036 64 T CA 1.226 63.320 62.100 -0.010 0.000 1.148 64 T CB -0.221 68.642 68.868 -0.008 0.000 0.863 64 T HN -0.018 nan 8.240 nan 0.000 0.436 65 V N 1.336 121.238 119.914 -0.019 0.000 2.307 65 V HA -0.072 4.048 4.120 -0.000 0.000 0.245 65 V C 2.532 178.602 176.094 -0.039 0.000 1.045 65 V CA 1.328 63.612 62.300 -0.026 0.000 1.024 65 V CB -0.677 31.134 31.823 -0.021 0.000 0.651 65 V HN 0.417 nan 8.190 nan 0.000 0.449 66 L N 0.009 121.209 121.223 -0.039 0.000 2.043 66 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 66 L C 2.720 179.556 176.870 -0.058 0.000 1.075 66 L CA 1.765 56.574 54.840 -0.052 0.000 0.752 66 L CB -0.770 41.265 42.059 -0.040 0.000 0.891 66 L HN 0.403 nan 8.230 nan 0.000 0.432 67 A N -1.038 121.760 122.820 -0.037 0.000 1.858 67 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 67 A C 2.423 179.977 177.584 -0.051 0.000 1.190 67 A CA 2.502 54.519 52.037 -0.033 0.000 0.617 67 A CB -0.975 18.017 19.000 -0.014 0.000 0.827 67 A HN 0.379 nan 8.150 nan 0.000 0.443 68 T N -1.868 112.658 114.554 -0.046 0.000 2.857 68 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 68 T C 1.567 176.229 174.700 -0.064 0.000 1.048 68 T CA 1.288 63.357 62.100 -0.051 0.000 1.139 68 T CB -0.140 68.702 68.868 -0.044 0.000 0.874 68 T HN 0.346 nan 8.240 nan 0.000 0.455 69 R N 0.358 120.815 120.500 -0.071 0.000 2.535 69 R HA 0.505 4.845 4.340 -0.000 0.000 0.323 69 R C 0.470 176.698 176.300 -0.119 0.000 0.979 69 R CA -0.074 55.975 56.100 -0.086 0.000 1.120 69 R CB -0.148 30.112 30.300 -0.067 0.000 1.306 69 R HN 0.357 nan 8.270 nan 0.000 0.540 70 A N 1.436 124.174 122.820 -0.136 0.000 2.386 70 A HA 0.379 4.699 4.320 -0.000 0.000 0.248 70 A C -0.150 177.286 177.584 -0.245 0.000 1.082 70 A CA 0.164 52.096 52.037 -0.176 0.000 0.789 70 A CB 0.604 19.497 19.000 -0.179 0.000 1.025 70 A HN 0.174 nan 8.150 nan 0.000 0.490 71 E N 0.857 120.901 120.200 -0.261 0.000 2.383 71 E HA 0.406 4.756 4.350 -0.000 0.000 0.275 71 E C -2.811 173.603 176.600 -0.310 0.000 0.918 71 E CA -1.877 54.347 56.400 -0.293 0.000 0.764 71 E CB 2.143 31.728 29.700 -0.193 0.000 1.252 71 E HN 0.409 nan 8.360 nan 0.000 0.449 72 P HA 0.039 nan 4.420 nan 0.000 0.275 72 P C 0.506 177.763 177.300 -0.071 0.000 1.266 72 P CA -0.473 62.518 63.100 -0.182 0.000 0.793 72 P CB 0.587 32.234 31.700 -0.088 0.000 1.074 73 L N -0.586 120.639 121.223 0.002 0.000 2.353 73 L HA -0.050 4.290 4.340 -0.000 0.000 0.220 73 L C 0.634 177.499 176.870 -0.008 0.000 1.133 73 L CA 1.864 56.707 54.840 0.004 0.000 0.798 73 L CB -0.993 41.084 42.059 0.031 0.000 0.922 73 L HN 0.425 nan 8.230 nan 0.000 0.445 74 E N -2.343 117.852 120.200 -0.009 0.000 2.392 74 E HA 0.544 4.894 4.350 -0.000 0.000 0.279 74 E C -0.209 176.382 176.600 -0.015 0.000 0.964 74 E CA -0.313 56.080 56.400 -0.011 0.000 0.777 74 E CB 1.578 31.280 29.700 0.005 0.000 1.249 74 E HN -0.031 nan 8.360 nan 0.000 0.449 75 G N 1.638 110.426 108.800 -0.020 0.000 2.756 75 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.678 75 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.678 75 G C -0.253 174.620 174.900 -0.045 0.000 1.349 75 G CA -0.259 44.829 45.100 -0.019 0.000 0.847 75 G HN 0.650 nan 8.290 nan 0.000 0.548 76 D N 0.528 120.907 120.400 -0.035 0.000 2.347 76 D HA 0.255 4.895 4.640 -0.000 0.000 0.213 76 D C 1.922 178.177 176.300 -0.074 0.000 0.985 76 D CA 1.045 55.014 54.000 -0.052 0.000 0.879 76 D CB -0.119 40.664 40.800 -0.028 0.000 0.919 76 D HN 1.175 nan 8.370 nan 0.000 0.526 77 A N 1.789 124.576 122.820 -0.055 0.000 2.602 77 A HA -0.146 4.174 4.320 -0.000 0.000 0.257 77 A C -0.069 177.383 177.584 -0.220 0.000 0.973 77 A CA 0.426 52.426 52.037 -0.063 0.000 0.862 77 A CB -0.026 18.992 19.000 0.029 0.000 0.855 77 A HN -0.063 nan 8.150 nan 0.000 0.492 78 D N 1.669 121.993 120.400 -0.127 0.000 2.383 78 D HA 0.335 4.975 4.640 -0.000 0.000 0.252 78 D C -0.036 176.104 176.300 -0.268 0.000 1.166 78 D CA 0.119 54.026 54.000 -0.155 0.000 0.879 78 D CB 1.116 41.892 40.800 -0.039 0.000 1.164 78 D HN 0.206 nan 8.370 nan 0.000 0.462 79 V N 4.238 123.932 119.914 -0.367 0.000 2.299 79 V HA 0.149 4.269 4.120 -0.000 0.000 0.255 79 V C 0.018 176.089 176.094 -0.039 0.000 1.100 79 V CA -0.459 61.609 62.300 -0.386 0.000 0.938 79 V CB 0.066 31.577 31.823 -0.521 0.000 1.139 79 V HN 0.492 nan 8.190 nan 0.000 0.490 80 D N 1.604 122.088 120.400 0.140 0.000 2.525 80 D HA 0.304 4.944 4.640 -0.000 0.000 0.249 80 D C 0.732 177.155 176.300 0.204 0.000 1.072 80 D CA -0.881 53.199 54.000 0.134 0.000 1.067 80 D CB 0.789 41.655 40.800 0.111 0.000 1.282 80 D HN 0.103 nan 8.370 nan 0.000 0.587 81 D N -0.215 120.269 120.400 0.140 0.000 2.133 81 D HA -0.248 4.392 4.640 -0.000 0.000 0.192 81 D C 1.472 177.860 176.300 0.147 0.000 1.001 81 D CA 1.638 55.719 54.000 0.134 0.000 0.844 81 D CB 0.042 40.895 40.800 0.087 0.000 0.944 81 D HN 0.741 nan 8.370 nan 0.000 0.447 82 E N -0.038 120.242 120.200 0.132 0.000 2.023 82 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 82 E C 2.163 178.839 176.600 0.127 0.000 1.003 82 E CA 1.308 57.768 56.400 0.100 0.000 0.809 82 E CB -0.373 29.380 29.700 0.088 0.000 0.755 82 E HN 0.357 nan 8.360 nan 0.000 0.449 83 W N 0.804 122.152 121.300 0.079 0.000 2.317 83 W HA -0.309 4.351 4.660 0.000 0.000 0.318 83 W C 2.113 178.742 176.519 0.183 0.000 1.227 83 W CA 2.352 59.795 57.345 0.163 0.000 1.269 83 W CB -0.526 29.015 29.460 0.135 0.000 1.155 83 W HN 0.005 nan 8.180 nan 0.000 0.484 84 V N 1.320 121.562 119.914 0.546 0.000 2.231 84 V HA -0.383 3.737 4.120 -0.000 0.000 0.248 84 V C 2.491 178.670 176.094 0.142 0.000 1.054 84 V CA 2.608 65.167 62.300 0.432 0.000 1.015 84 V CB -2.022 30.001 31.823 0.335 0.000 0.638 84 V HN 0.396 nan 8.190 nan 0.000 0.444 85 A N -0.141 122.729 122.820 0.084 0.000 1.908 85 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 85 A C 2.105 179.619 177.584 -0.118 0.000 1.181 85 A CA 2.060 54.100 52.037 0.005 0.000 0.627 85 A CB -0.539 18.465 19.000 0.006 0.000 0.818 85 A HN 0.702 nan 8.150 nan 0.000 0.445 86 E N -1.654 118.401 120.200 -0.242 0.000 2.427 86 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 86 E C 1.014 177.182 176.600 -0.720 0.000 1.028 86 E CA 0.757 56.883 56.400 -0.456 0.000 0.864 86 E CB -0.032 29.345 29.700 -0.538 0.000 0.813 86 E HN 0.756 nan 8.360 nan 0.000 0.514 87 H N -0.975 117.823 119.070 -0.454 0.000 3.400 87 H HA 0.200 4.756 4.556 -0.000 0.000 0.251 87 H C 0.580 175.774 175.328 -0.224 0.000 1.040 87 H CA 0.429 56.178 56.048 -0.499 0.000 1.175 87 H CB 1.038 30.104 29.762 -1.160 0.000 1.487 87 H HN -0.023 nan 8.280 nan 0.000 0.505 88 T N 0.586 115.145 114.554 0.008 0.000 2.889 88 T HA 0.150 4.500 4.350 -0.000 0.000 0.278 88 T C 0.580 175.319 174.700 0.065 0.000 0.995 88 T CA -0.629 61.562 62.100 0.150 0.000 0.966 88 T CB 1.378 70.454 68.868 0.347 0.000 1.237 88 T HN 0.015 nan 8.240 nan 0.000 0.591 89 D N 0.063 120.485 120.400 0.037 0.000 2.370 89 D HA 0.200 4.840 4.640 -0.000 0.000 0.230 89 D C -0.578 175.276 176.300 -0.745 0.000 1.143 89 D CA 0.390 54.189 54.000 -0.334 0.000 0.834 89 D CB -0.013 40.534 40.800 -0.422 0.000 0.944 89 D HN 0.387 nan 8.370 nan 0.000 0.504 90 Y N -0.246 120.076 120.300 0.038 0.000 2.662 90 Y HA 0.252 4.802 4.550 0.000 0.000 0.335 90 Y C 1.167 177.083 175.900 0.027 0.000 1.066 90 Y CA -1.140 56.985 58.100 0.042 0.000 1.116 90 Y CB 1.066 39.567 38.460 0.070 0.000 1.308 90 Y HN -0.320 nan 8.280 nan 0.000 0.502 91 D N -0.450 120.049 120.400 0.166 0.000 2.392 91 D HA 0.070 4.710 4.640 -0.000 0.000 0.206 91 D C -0.390 175.973 176.300 0.105 0.000 1.046 91 D CA 0.808 54.862 54.000 0.090 0.000 0.865 91 D CB 0.516 41.346 40.800 0.051 0.000 0.969 91 D HN 0.671 nan 8.370 nan 0.000 0.509 92 D N -0.944 119.544 120.400 0.146 0.000 2.738 92 D HA 0.078 4.718 4.640 -0.000 0.000 0.308 92 D C 0.955 177.329 176.300 0.124 0.000 1.311 92 D CA -0.664 53.410 54.000 0.122 0.000 0.799 92 D CB 0.612 41.462 40.800 0.083 0.000 1.332 92 D HN -0.197 nan 8.370 nan 0.000 0.441 93 I N 0.361 120.988 120.570 0.095 0.000 2.127 93 I HA -0.276 3.894 4.170 -0.000 0.000 0.241 93 I C 2.312 178.452 176.117 0.039 0.000 1.075 93 I CA 1.607 62.945 61.300 0.064 0.000 1.334 93 I CB -0.413 37.616 38.000 0.048 0.000 1.040 93 I HN 0.320 nan 8.210 nan 0.000 0.405 94 S N 0.780 116.510 115.700 0.050 0.000 2.392 94 S HA -0.196 4.274 4.470 -0.000 0.000 0.232 94 S C 2.056 176.703 174.600 0.080 0.000 1.041 94 S CA 1.499 59.733 58.200 0.057 0.000 1.026 94 S CB -0.796 62.434 63.200 0.050 0.000 0.845 94 S HN 0.694 nan 8.310 nan 0.000 0.465 95 G N 1.168 110.022 108.800 0.090 0.000 2.408 95 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.217 95 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.217 95 G C 1.360 176.210 174.900 -0.084 0.000 1.150 95 G CA 0.772 45.962 45.100 0.151 0.000 0.776 95 G HN 0.434 nan 8.290 nan 0.000 0.542 96 L N 1.361 122.427 121.223 -0.262 0.000 2.044 96 L HA 0.285 4.625 4.340 -0.000 0.000 0.205 96 L C 3.038 179.724 176.870 -0.306 0.000 1.075 96 L CA 2.024 56.509 54.840 -0.592 0.000 0.747 96 L CB -0.915 40.982 42.059 -0.271 0.000 0.903 96 L HN 0.218 nan 8.230 nan 0.000 0.435 97 A N -0.560 122.189 122.820 -0.119 0.000 1.873 97 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 97 A C 2.337 179.888 177.584 -0.055 0.000 1.193 97 A CA 2.185 54.182 52.037 -0.065 0.000 0.629 97 A CB -1.432 17.564 19.000 -0.007 0.000 0.826 97 A HN 0.564 nan 8.150 nan 0.000 0.447 98 F N 0.901 120.790 119.950 -0.101 0.000 2.161 98 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 98 F C 2.490 178.247 175.800 -0.071 0.000 1.089 98 F CA 1.283 59.247 58.000 -0.061 0.000 1.282 98 F CB -0.332 38.658 39.000 -0.017 0.000 1.010 98 F HN 0.259 nan 8.300 nan 0.000 0.485 99 A N 0.589 123.374 122.820 -0.059 0.000 1.902 99 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 99 A C 2.286 179.763 177.584 -0.178 0.000 1.181 99 A CA 1.749 53.726 52.037 -0.100 0.000 0.623 99 A CB -1.103 17.751 19.000 -0.243 0.000 0.818 99 A HN 0.480 nan 8.150 nan 0.000 0.443 100 L N -0.690 120.416 121.223 -0.195 0.000 1.976 100 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 100 L C 2.611 179.368 176.870 -0.188 0.000 1.071 100 L CA 1.369 56.113 54.840 -0.160 0.000 0.746 100 L CB -0.726 41.252 42.059 -0.135 0.000 0.890 100 L HN 0.357 nan 8.230 nan 0.000 0.432 101 L N -0.108 120.979 121.223 -0.226 0.000 2.081 101 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 101 L C 2.446 179.138 176.870 -0.297 0.000 1.080 101 L CA 1.604 56.295 54.840 -0.248 0.000 0.754 101 L CB -0.526 41.381 42.059 -0.253 0.000 0.893 101 L HN 0.415 nan 8.230 nan 0.000 0.433 102 S N -1.434 114.026 115.700 -0.401 0.000 2.671 102 S HA 0.030 4.500 4.470 -0.000 0.000 0.220 102 S C 0.438 174.927 174.600 -0.186 0.000 0.951 102 S CA -0.346 57.647 58.200 -0.345 0.000 0.932 102 S CB -0.291 62.602 63.200 -0.511 0.000 0.777 102 S HN 0.477 nan 8.310 nan 0.000 0.508 103 E N 0.288 120.390 120.200 -0.163 0.000 2.228 103 E HA -0.252 4.098 4.350 -0.000 0.000 0.213 103 E C 0.388 176.955 176.600 -0.054 0.000 1.282 103 E CA 0.667 57.005 56.400 -0.105 0.000 0.707 103 E CB -1.246 28.396 29.700 -0.098 0.000 1.150 103 E HN 0.588 nan 8.360 nan 0.000 0.362 104 E N -0.212 119.967 120.200 -0.035 0.000 2.340 104 E HA 0.109 4.459 4.350 -0.000 0.000 0.198 104 E C 0.571 177.208 176.600 0.062 0.000 0.961 104 E CA 1.229 57.648 56.400 0.031 0.000 0.905 104 E CB 0.822 30.571 29.700 0.082 0.000 0.884 104 E HN 0.249 nan 8.360 nan 0.000 0.491 105 T N -1.727 112.853 114.554 0.045 0.000 2.681 105 T HA 0.589 4.939 4.350 -0.000 0.000 0.296 105 T C -1.476 173.235 174.700 0.018 0.000 1.157 105 T CA -0.145 61.995 62.100 0.067 0.000 1.025 105 T CB 1.152 70.110 68.868 0.150 0.000 1.441 105 T HN 0.107 nan 8.240 nan 0.000 0.504 106 T N 0.161 114.735 114.554 0.035 0.000 2.900 106 T HA 0.504 4.854 4.350 -0.000 0.000 0.303 106 T C 1.361 176.080 174.700 0.032 0.000 1.142 106 T CA -0.845 61.263 62.100 0.013 0.000 1.007 106 T CB 0.993 69.873 68.868 0.019 0.000 1.156 106 T HN 0.446 nan 8.240 nan 0.000 0.490 107 L N 0.302 121.533 121.223 0.013 0.000 2.137 107 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 107 L C 3.072 179.974 176.870 0.053 0.000 1.085 107 L CA 1.454 56.309 54.840 0.026 0.000 0.760 107 L CB -0.529 41.529 42.059 -0.002 0.000 0.893 107 L HN 0.690 nan 8.230 nan 0.000 0.434 108 R N -0.060 120.470 120.500 0.050 0.000 2.062 108 R HA -0.119 4.221 4.340 -0.000 0.000 0.229 108 R C 2.099 178.444 176.300 0.076 0.000 1.128 108 R CA 1.225 57.361 56.100 0.060 0.000 0.960 108 R CB -0.238 30.095 30.300 0.055 0.000 0.855 108 R HN 0.451 nan 8.270 nan 0.000 0.432 109 E N 0.450 120.697 120.200 0.077 0.000 2.331 109 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 109 E C 1.154 177.823 176.600 0.114 0.000 1.008 109 E CA 0.721 57.174 56.400 0.087 0.000 0.843 109 E CB 0.150 29.902 29.700 0.088 0.000 0.761 109 E HN 0.277 nan 8.360 nan 0.000 0.507 110 Q N -0.720 119.161 119.800 0.136 0.000 2.198 110 Q HA 0.144 4.484 4.340 -0.000 0.000 0.209 110 Q C 0.782 176.911 176.000 0.215 0.000 0.848 110 Q CA 0.405 56.320 55.803 0.187 0.000 0.974 110 Q CB 1.209 30.080 28.738 0.223 0.000 1.115 110 Q HN 0.333 nan 8.270 nan 0.000 0.494 111 G N 1.313 110.210 108.800 0.161 0.000 2.225 111 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.264 111 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.264 111 G C -0.245 174.764 174.900 0.181 0.000 1.060 111 G CA 0.147 45.347 45.100 0.167 0.000 0.833 111 G HN 0.275 nan 8.290 nan 0.000 0.498 112 L N -0.000 121.288 121.223 0.109 0.000 2.354 112 L HA 0.648 4.988 4.340 -0.000 0.000 0.269 112 L C 0.986 177.851 176.870 -0.009 0.000 1.005 112 L CA -0.941 53.909 54.840 0.015 0.000 0.819 112 L CB 2.014 44.067 42.059 -0.010 0.000 1.311 112 L HN 0.221 nan 8.230 nan 0.000 0.423 113 S N 1.987 117.657 115.700 -0.050 0.000 2.552 113 S HA 0.117 4.587 4.470 -0.000 0.000 0.289 113 S C -1.655 172.928 174.600 -0.028 0.000 1.304 113 S CA -0.817 57.360 58.200 -0.037 0.000 1.063 113 S CB 0.771 63.930 63.200 -0.067 0.000 0.848 113 S HN 0.387 nan 8.310 nan 0.000 0.499 114 P HA 0.056 nan 4.420 nan 0.000 0.228 114 P C -0.149 177.153 177.300 0.003 0.000 1.151 114 P CA 0.776 63.884 63.100 0.014 0.000 0.770 114 P CB 0.058 31.786 31.700 0.047 0.000 0.786 115 T N 0.562 115.107 114.554 -0.015 0.000 2.824 115 T HA 0.451 4.801 4.350 -0.000 0.000 0.280 115 T C -0.139 174.487 174.700 -0.123 0.000 0.995 115 T CA -0.468 61.605 62.100 -0.046 0.000 1.009 115 T CB 0.931 69.780 68.868 -0.031 0.000 0.955 115 T HN -0.172 nan 8.240 nan 0.000 0.452 116 L N 3.779 124.930 121.223 -0.121 0.000 2.283 116 L HA 0.431 4.771 4.340 -0.000 0.000 0.281 116 L C 0.630 177.380 176.870 -0.200 0.000 1.033 116 L CA -0.666 54.094 54.840 -0.133 0.000 0.848 116 L CB 0.636 42.653 42.059 -0.071 0.000 1.226 116 L HN 0.430 nan 8.230 nan 0.000 0.429 117 R N 4.489 124.802 120.500 -0.311 0.000 2.609 117 R HA 0.286 4.626 4.340 -0.000 0.000 0.271 117 R C -0.193 176.060 176.300 -0.078 0.000 1.403 117 R CA -0.188 55.684 56.100 -0.380 0.000 1.138 117 R CB -0.095 29.956 30.300 -0.415 0.000 1.142 117 R HN 0.543 nan 8.270 nan 0.000 0.559 118 L N 1.041 122.274 121.223 0.018 0.000 2.470 118 L HA 0.216 4.556 4.340 -0.000 0.000 0.243 118 L C 0.741 177.691 176.870 0.133 0.000 1.227 118 L CA -0.391 54.493 54.840 0.073 0.000 0.824 118 L CB 0.068 42.175 42.059 0.081 0.000 1.175 118 L HN 0.529 nan 8.230 nan 0.000 0.503 119 H N -0.448 118.635 119.070 0.021 0.000 2.616 119 H HA 0.379 4.935 4.556 -0.000 0.000 0.353 119 H C -2.495 172.843 175.328 0.017 0.000 1.170 119 H CA -2.003 54.055 56.048 0.017 0.000 1.212 119 H CB 2.079 31.842 29.762 0.002 0.000 1.653 119 H HN 0.245 nan 8.280 nan 0.000 0.537 120 P HA -0.011 nan 4.420 nan 0.000 0.265 120 P C -2.597 174.800 177.300 0.161 0.000 1.187 120 P CA -0.738 62.339 63.100 -0.039 0.000 0.766 120 P CB 0.089 31.672 31.700 -0.195 0.000 0.820 121 P HA 0.010 nan 4.420 nan 0.000 0.270 121 P C -0.393 176.944 177.300 0.061 0.000 1.242 121 P CA 0.219 63.363 63.100 0.074 0.000 0.768 121 P CB 0.457 32.185 31.700 0.047 0.000 0.820 122 R N 2.689 123.235 120.500 0.077 0.000 2.449 122 R HA 0.318 4.658 4.340 -0.000 0.000 0.296 122 R C 1.339 177.658 176.300 0.033 0.000 1.047 122 R CA 0.279 56.411 56.100 0.053 0.000 1.018 122 R CB -0.652 29.664 30.300 0.026 0.000 0.962 122 R HN 0.792 nan 8.270 nan 0.000 0.428 123 G N 1.109 109.924 108.800 0.024 0.000 2.195 123 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.246 123 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.246 123 G C 0.576 175.487 174.900 0.018 0.000 0.984 123 G CA 0.113 45.226 45.100 0.021 0.000 0.633 123 G HN 1.288 nan 8.290 nan 0.000 0.525 124 G N -0.529 108.271 108.800 -0.000 0.000 2.814 124 G HA2 0.252 4.212 3.960 -0.000 0.000 0.677 124 G HA3 0.252 4.212 3.960 -0.000 0.000 0.677 124 G C -0.073 174.850 174.900 0.038 0.000 1.429 124 G CA 0.521 45.596 45.100 -0.042 0.000 0.868 124 G HN 2.125 nan 8.290 nan 0.000 0.553 125 H N -1.356 117.741 119.070 0.045 0.000 2.760 125 H HA 0.672 5.228 4.556 -0.000 0.000 0.301 125 H C -0.159 175.197 175.328 0.047 0.000 1.498 125 H CA -0.270 55.809 56.048 0.052 0.000 1.525 125 H CB 1.437 31.236 29.762 0.061 0.000 1.771 125 H HN 0.322 nan 8.280 nan 0.000 0.827 126 D N -0.246 120.273 120.400 0.198 0.000 2.336 126 D HA 0.206 4.846 4.640 -0.000 0.000 0.228 126 D C 0.579 176.904 176.300 0.042 0.000 1.120 126 D CA 0.940 54.996 54.000 0.094 0.000 0.839 126 D CB 0.011 40.834 40.800 0.038 0.000 0.932 126 D HN 0.832 nan 8.370 nan 0.000 0.509 127 G N 0.275 109.075 108.800 -0.001 0.000 2.712 127 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 127 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 127 G C 0.174 174.937 174.900 -0.229 0.000 1.181 127 G CA -0.391 44.685 45.100 -0.040 0.000 0.762 127 G HN 0.295 nan 8.290 nan 0.000 0.641 128 V N -1.982 117.838 119.914 -0.157 0.000 2.982 128 V HA 0.556 4.676 4.120 -0.000 0.000 0.368 128 V C 1.092 177.097 176.094 -0.148 0.000 1.350 128 V CA 0.619 62.822 62.300 -0.161 0.000 1.251 128 V CB 0.074 31.846 31.823 -0.085 0.000 1.284 128 V HN 0.697 nan 8.190 nan 0.000 0.533 129 K N -0.527 119.758 120.400 -0.190 0.000 2.412 129 K HA 0.368 4.688 4.320 -0.000 0.000 0.202 129 K C -0.171 176.093 176.600 -0.559 0.000 1.102 129 K CA -0.118 55.956 56.287 -0.356 0.000 1.027 129 K CB 0.588 32.847 32.500 -0.401 0.000 0.931 129 K HN 0.564 nan 8.250 nan 0.000 0.557 130 H N 0.306 119.330 119.070 -0.077 0.000 2.821 130 H HA 0.294 4.850 4.556 -0.000 0.000 0.373 130 H C -2.634 172.646 175.328 -0.081 0.000 1.165 130 H CA -2.065 53.940 56.048 -0.072 0.000 1.154 130 H CB 2.069 31.796 29.762 -0.059 0.000 1.765 130 H HN -0.109 nan 8.280 nan 0.000 0.549 131 P HA 0.049 nan 4.420 nan 0.000 0.279 131 P C 0.911 178.181 177.300 -0.050 0.000 1.282 131 P CA -0.409 62.685 63.100 -0.010 0.000 0.788 131 P CB 1.531 33.223 31.700 -0.014 0.000 1.139 132 V N 0.646 120.482 119.914 -0.130 0.000 2.295 132 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 132 V C 2.304 178.311 176.094 -0.145 0.000 1.049 132 V CA 1.985 64.156 62.300 -0.214 0.000 1.024 132 V CB -1.443 30.128 31.823 -0.419 0.000 0.648 132 V HN 0.570 nan 8.190 nan 0.000 0.447 133 K N 0.014 120.346 120.400 -0.114 0.000 2.589 133 K HA -0.124 4.196 4.320 -0.000 0.000 0.195 133 K C 1.119 177.672 176.600 -0.077 0.000 1.040 133 K CA 0.935 57.170 56.287 -0.087 0.000 0.950 133 K CB -0.102 32.358 32.500 -0.066 0.000 0.781 133 K HN 0.592 nan 8.250 nan 0.000 0.486 134 E N -0.684 119.469 120.200 -0.078 0.000 2.734 134 E HA 0.096 4.446 4.350 -0.000 0.000 0.211 134 E C 0.395 176.918 176.600 -0.130 0.000 0.991 134 E CA -0.039 56.297 56.400 -0.106 0.000 1.065 134 E CB 1.110 30.751 29.700 -0.098 0.000 1.047 134 E HN 0.377 nan 8.360 nan 0.000 0.470 135 G N 0.961 109.704 108.800 -0.096 0.000 2.184 135 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 135 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 135 G C 0.673 175.547 174.900 -0.044 0.000 0.975 135 G CA 0.021 45.074 45.100 -0.078 0.000 0.642 135 G HN 0.495 nan 8.290 nan 0.000 0.536 136 G N -1.149 107.639 108.800 -0.020 0.000 2.489 136 G HA2 0.468 4.428 3.960 -0.000 0.000 0.271 136 G HA3 0.468 4.428 3.960 -0.000 0.000 0.271 136 G C 0.546 175.422 174.900 -0.039 0.000 1.427 136 G CA 0.916 46.028 45.100 0.019 0.000 1.057 136 G HN 0.647 nan 8.290 nan 0.000 0.532 137 Q N -1.843 117.927 119.800 -0.051 0.000 2.103 137 Q HA 0.330 4.670 4.340 -0.000 0.000 0.219 137 Q C 0.108 176.175 176.000 0.111 0.000 0.784 137 Q CA -0.093 55.711 55.803 0.001 0.000 1.014 137 Q CB 0.145 28.814 28.738 -0.116 0.000 1.183 137 Q HN 0.405 nan 8.270 nan 0.000 0.469 138 L N -0.064 121.184 121.223 0.041 0.000 2.379 138 L HA 0.789 5.129 4.340 -0.000 0.000 0.269 138 L C 0.835 177.775 176.870 0.115 0.000 1.084 138 L CA -0.033 54.850 54.840 0.072 0.000 0.802 138 L CB 1.224 43.269 42.059 -0.024 0.000 1.175 138 L HN 0.305 nan 8.230 nan 0.000 0.448 139 G N 1.413 110.316 108.800 0.170 0.000 2.660 139 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.215 139 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.215 139 G C -0.644 174.192 174.900 -0.107 0.000 1.345 139 G CA -0.415 44.782 45.100 0.161 0.000 0.877 139 G HN 0.746 nan 8.290 nan 0.000 0.549 140 K N 0.278 120.362 120.400 -0.526 0.000 2.414 140 K HA 0.426 4.746 4.320 -0.000 0.000 0.272 140 K C 0.307 176.727 176.600 -0.300 0.000 0.993 140 K CA 0.143 55.794 56.287 -1.060 0.000 0.964 140 K CB 0.069 32.147 32.500 -0.705 0.000 0.925 140 K HN 0.637 nan 8.250 nan 0.000 0.487 141 H N 0.985 119.754 119.070 -0.501 0.000 2.907 141 H HA 0.174 4.730 4.556 -0.000 0.000 0.361 141 H C -0.882 174.359 175.328 -0.145 0.000 1.194 141 H CA -1.179 54.727 56.048 -0.237 0.000 1.152 141 H CB 1.710 31.373 29.762 -0.164 0.000 1.867 141 H HN 0.634 nan 8.280 nan 0.000 0.561 142 D N 0.090 120.507 120.400 0.028 0.000 2.329 142 D HA 0.045 4.685 4.640 -0.000 0.000 0.246 142 D C 0.863 177.190 176.300 0.045 0.000 1.111 142 D CA 0.052 54.061 54.000 0.015 0.000 0.941 142 D CB 1.632 42.428 40.800 -0.007 0.000 1.169 142 D HN 0.474 nan 8.370 nan 0.000 0.441 143 T N 0.705 115.279 114.554 0.034 0.000 2.803 143 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 143 T C 1.573 176.292 174.700 0.033 0.000 1.052 143 T CA 1.336 63.456 62.100 0.034 0.000 1.136 143 T CB 0.016 68.897 68.868 0.022 0.000 0.864 143 T HN 0.512 nan 8.240 nan 0.000 0.467 144 E N 0.323 120.539 120.200 0.027 0.000 2.208 144 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 144 E C 2.328 178.953 176.600 0.042 0.000 0.988 144 E CA 0.910 57.326 56.400 0.026 0.000 0.828 144 E CB -0.341 29.368 29.700 0.015 0.000 0.763 144 E HN 0.497 nan 8.360 nan 0.000 0.478 145 G N 1.624 110.459 108.800 0.058 0.000 2.424 145 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.214 145 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.214 145 G C 1.558 176.563 174.900 0.174 0.000 1.202 145 G CA 0.493 45.663 45.100 0.115 0.000 0.793 145 G HN 0.204 nan 8.290 nan 0.000 0.534 146 I N 1.795 122.441 120.570 0.126 0.000 2.151 146 I HA -0.148 4.022 4.170 -0.000 0.000 0.243 146 I C 2.321 178.455 176.117 0.028 0.000 1.080 146 I CA 1.548 62.861 61.300 0.022 0.000 1.339 146 I CB -0.846 37.156 38.000 0.003 0.000 1.039 146 I HN 0.122 nan 8.210 nan 0.000 0.409 147 D N 0.970 121.392 120.400 0.037 0.000 2.106 147 D HA -0.201 4.439 4.640 -0.000 0.000 0.191 147 D C 1.831 178.151 176.300 0.033 0.000 0.997 147 D CA 1.439 55.456 54.000 0.028 0.000 0.834 147 D CB -0.311 40.504 40.800 0.025 0.000 0.956 147 D HN 0.335 nan 8.370 nan 0.000 0.448 148 D N -0.033 120.394 120.400 0.045 0.000 2.116 148 D HA -0.153 4.487 4.640 -0.000 0.000 0.193 148 D C 2.194 178.526 176.300 0.053 0.000 0.998 148 D CA 0.504 54.531 54.000 0.046 0.000 0.836 148 D CB -0.498 40.334 40.800 0.053 0.000 0.951 148 D HN 0.130 nan 8.370 nan 0.000 0.449 149 L N 1.010 122.273 121.223 0.066 0.000 1.970 149 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 149 L C 2.429 179.327 176.870 0.047 0.000 1.071 149 L CA 1.504 56.384 54.840 0.067 0.000 0.751 149 L CB -0.775 41.313 42.059 0.048 0.000 0.889 149 L HN 0.015 nan 8.230 nan 0.000 0.432 150 L N -0.833 120.407 121.223 0.028 0.000 2.042 150 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 150 L C 2.522 179.404 176.870 0.020 0.000 1.076 150 L CA 1.712 56.566 54.840 0.022 0.000 0.749 150 L CB -0.633 41.433 42.059 0.012 0.000 0.893 150 L HN 0.392 nan 8.230 nan 0.000 0.432 151 E N -0.167 120.044 120.200 0.019 0.000 2.150 151 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 151 E C 2.204 178.810 176.600 0.009 0.000 0.985 151 E CA 1.014 57.420 56.400 0.010 0.000 0.814 151 E CB -0.064 29.642 29.700 0.010 0.000 0.752 151 E HN 0.471 nan 8.360 nan 0.000 0.466 152 A N 0.068 122.902 122.820 0.025 0.000 2.066 152 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 152 A C 1.901 179.509 177.584 0.039 0.000 1.157 152 A CA 0.849 52.903 52.037 0.029 0.000 0.670 152 A CB -0.095 18.933 19.000 0.047 0.000 0.804 152 A HN 0.165 nan 8.150 nan 0.000 0.453 153 M N -0.843 118.786 119.600 0.049 0.000 2.382 153 M HA 0.106 4.586 4.480 -0.000 0.000 0.247 153 M C 1.188 177.513 176.300 0.042 0.000 1.104 153 M CA -0.175 55.173 55.300 0.081 0.000 1.030 153 M CB -0.037 32.617 32.600 0.089 0.000 1.424 153 M HN 0.486 nan 8.290 nan 0.000 0.486 154 R N 0.000 120.500 120.500 0.000 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 154 R CB 0.000 30.277 30.300 -0.039 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535