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 3evx_1_A DATA FIRST_RESID 5 DATA SEQUENCE ATRRVVSEIP VLKTNAGPRD RELWVQRLKE EYQSLIRYVE NNKNADNDWF DATA SEQUENCE RLESNKEGTR WFGKCWYIHD LLKYEFDIEF DIPITYPTTA PEIAVPELDG DATA SEQUENCE KTAKXYRGGK ICLTDHFKPL WARNVPKFGL AHLXALGLGP WLAVEIPDLI DATA SEQUENCE QKGVIQHK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.592 177.584 0.013 0.000 1.274 5 A CA 0.000 52.042 52.037 0.009 0.000 0.836 5 A CB 0.000 19.003 19.000 0.004 0.000 0.831 6 T N 0.206 114.766 114.554 0.010 0.000 3.035 6 T HA 0.053 4.399 4.350 -0.006 0.000 0.259 6 T C 1.854 176.562 174.700 0.014 0.000 1.078 6 T CA 1.203 63.310 62.100 0.011 0.000 1.132 6 T CB -0.165 68.707 68.868 0.007 0.000 0.900 6 T HN 0.510 nan 8.240 nan 0.000 0.480 7 R N 0.901 121.414 120.500 0.021 0.000 2.127 7 R HA -0.075 4.261 4.340 -0.006 0.000 0.238 7 R C 2.331 178.646 176.300 0.025 0.000 1.134 7 R CA 1.154 57.271 56.100 0.028 0.000 0.975 7 R CB 0.000 30.320 30.300 0.033 0.000 0.865 7 R HN 0.059 nan 8.270 nan 0.000 0.447 8 R N -0.110 120.404 120.500 0.024 0.000 2.081 8 R HA -0.070 4.266 4.340 -0.006 0.000 0.235 8 R C 2.170 178.488 176.300 0.029 0.000 1.131 8 R CA 1.217 57.334 56.100 0.027 0.000 0.960 8 R CB -0.838 29.479 30.300 0.029 0.000 0.856 8 R HN 0.075 nan 8.270 nan 0.000 0.436 9 V N -0.021 119.911 119.914 0.030 0.000 2.287 9 V HA -0.242 3.875 4.120 -0.006 0.000 0.248 9 V C 2.237 178.310 176.094 -0.035 0.000 1.053 9 V CA 1.898 64.220 62.300 0.037 0.000 1.027 9 V CB -0.484 31.379 31.823 0.067 0.000 0.646 9 V HN 0.102 nan 8.190 nan 0.000 0.447 10 V N 0.052 119.927 119.914 -0.064 0.000 2.469 10 V HA -0.263 3.853 4.120 -0.006 0.000 0.251 10 V C 2.498 178.580 176.094 -0.020 0.000 1.064 10 V CA 2.210 64.450 62.300 -0.100 0.000 1.066 10 V CB -0.922 30.873 31.823 -0.046 0.000 0.667 10 V HN 0.577 nan 8.190 nan 0.000 0.461 11 S N 0.107 115.816 115.700 0.016 0.000 2.368 11 S HA -0.236 4.230 4.470 -0.006 0.000 0.225 11 S C 1.808 176.427 174.600 0.032 0.000 1.030 11 S CA 1.679 59.901 58.200 0.037 0.000 0.999 11 S CB -0.332 62.888 63.200 0.034 0.000 0.844 11 S HN 0.752 nan 8.310 nan 0.000 0.459 12 E N 0.430 120.645 120.200 0.024 0.000 2.482 12 E HA 0.097 4.443 4.350 -0.006 0.000 0.196 12 E C -0.114 176.499 176.600 0.023 0.000 1.047 12 E CA 0.225 56.647 56.400 0.037 0.000 0.869 12 E CB -0.070 29.667 29.700 0.061 0.000 0.836 12 E HN 0.499 nan 8.360 nan 0.000 0.520 13 I N 3.833 124.381 120.570 -0.036 0.000 2.352 13 I HA 0.129 4.295 4.170 -0.006 0.000 0.290 13 I C -2.027 174.085 176.117 -0.008 0.000 1.036 13 I CA -2.396 58.838 61.300 -0.110 0.000 1.336 13 I CB 0.640 38.384 38.000 -0.427 0.000 1.407 13 I HN -0.204 nan 8.210 nan 0.000 0.497 14 P HA 0.027 nan 4.420 nan 0.000 0.267 14 P C -0.249 177.139 177.300 0.147 0.000 1.209 14 P CA -0.073 63.072 63.100 0.076 0.000 0.763 14 P CB 0.847 32.586 31.700 0.064 0.000 0.816 15 V N 2.888 122.890 119.914 0.147 0.000 2.881 15 V HA 0.268 4.384 4.120 -0.006 0.000 0.303 15 V C 0.276 176.419 176.094 0.081 0.000 1.070 15 V CA -0.716 61.671 62.300 0.144 0.000 1.074 15 V CB 0.303 32.158 31.823 0.054 0.000 1.012 15 V HN 0.231 nan 8.190 nan 0.000 0.482 16 L N 3.111 124.360 121.223 0.044 0.000 2.399 16 L HA 0.564 4.900 4.340 -0.006 0.000 0.266 16 L C 0.761 177.619 176.870 -0.020 0.000 1.114 16 L CA 0.020 54.871 54.840 0.019 0.000 0.804 16 L CB 1.010 43.078 42.059 0.015 0.000 1.146 16 L HN 0.823 nan 8.230 nan 0.000 0.451 17 K N 1.005 121.399 120.400 -0.010 0.000 2.826 17 K HA 0.246 4.562 4.320 -0.006 0.000 0.206 17 K C -0.815 175.779 176.600 -0.010 0.000 1.116 17 K CA 0.033 56.309 56.287 -0.019 0.000 1.045 17 K CB 0.881 33.376 32.500 -0.009 0.000 0.758 17 K HN 0.616 nan 8.250 nan 0.000 0.465 18 T N 0.602 115.153 114.554 -0.005 0.000 3.050 18 T HA 0.180 4.526 4.350 -0.006 0.000 0.310 18 T C -0.709 174.006 174.700 0.024 0.000 0.978 18 T CA -0.543 61.567 62.100 0.017 0.000 1.013 18 T CB 1.114 70.004 68.868 0.035 0.000 1.000 18 T HN 0.123 nan 8.240 nan 0.000 0.447 19 N N 2.406 121.116 118.700 0.018 0.000 2.482 19 N HA 0.547 5.283 4.740 -0.006 0.000 0.242 19 N C -0.543 175.011 175.510 0.073 0.000 1.100 19 N CA -0.233 52.827 53.050 0.017 0.000 0.946 19 N CB 0.174 38.654 38.487 -0.012 0.000 1.227 19 N HN 0.795 nan 8.380 nan 0.000 0.508 20 A N 1.860 124.767 122.820 0.145 0.000 2.594 20 A HA 0.753 5.070 4.320 -0.006 0.000 0.295 20 A C -0.229 177.573 177.584 0.363 0.000 1.071 20 A CA -0.710 51.465 52.037 0.230 0.000 0.685 20 A CB 1.284 20.451 19.000 0.278 0.000 1.285 20 A HN 0.561 nan 8.150 nan 0.000 0.405 21 G N -0.251 108.702 108.800 0.255 0.000 2.552 21 G HA2 0.666 4.622 3.960 -0.006 0.000 0.324 21 G HA3 0.666 4.622 3.960 -0.006 0.000 0.324 21 G C -2.047 172.672 174.900 -0.302 0.000 1.217 21 G CA -1.577 43.592 45.100 0.115 0.000 0.989 21 G HN 0.453 nan 8.290 nan 0.000 0.490 22 P HA -0.004 nan 4.420 nan 0.000 0.274 22 P C 0.513 177.351 177.300 -0.771 0.000 1.370 22 P CA 0.600 62.630 63.100 -1.784 0.000 0.760 22 P CB 0.249 31.232 31.700 -1.195 0.000 1.308 23 R N -0.553 119.735 120.500 -0.353 0.000 2.539 23 R HA 0.105 4.441 4.340 -0.006 0.000 0.342 23 R C 0.107 176.398 176.300 -0.015 0.000 0.941 23 R CA -0.039 55.975 56.100 -0.143 0.000 1.146 23 R CB 0.441 30.679 30.300 -0.103 0.000 1.541 23 R HN -0.160 nan 8.270 nan 0.000 0.525 24 D N 1.506 121.940 120.400 0.057 0.000 2.519 24 D HA 0.084 4.720 4.640 -0.006 0.000 0.238 24 D C 0.506 176.908 176.300 0.170 0.000 1.192 24 D CA 0.011 54.086 54.000 0.125 0.000 0.835 24 D CB 0.157 41.057 40.800 0.167 0.000 0.975 24 D HN 0.170 nan 8.370 nan 0.000 0.490 25 R N 0.190 120.785 120.500 0.159 0.000 3.691 25 R HA -0.381 3.955 4.340 -0.006 0.000 0.495 25 R C 1.668 178.089 176.300 0.202 0.000 0.244 25 R CA 2.119 58.319 56.100 0.166 0.000 1.515 25 R CB -1.115 29.248 30.300 0.104 0.000 0.879 25 R HN 0.160 nan 8.270 nan 0.000 0.595 26 E N 0.361 120.645 120.200 0.140 0.000 2.070 26 E HA -0.144 4.203 4.350 -0.006 0.000 0.197 26 E C 1.891 178.571 176.600 0.133 0.000 1.004 26 E CA 1.791 58.262 56.400 0.118 0.000 0.805 26 E CB -0.105 29.646 29.700 0.084 0.000 0.744 26 E HN 0.345 nan 8.360 nan 0.000 0.451 27 L N -0.080 121.235 121.223 0.154 0.000 2.156 27 L HA -0.127 4.210 4.340 -0.006 0.000 0.208 27 L C 2.228 179.237 176.870 0.231 0.000 1.095 27 L CA 1.367 56.302 54.840 0.158 0.000 0.770 27 L CB -1.352 40.794 42.059 0.145 0.000 0.914 27 L HN 0.527 nan 8.230 nan 0.000 0.439 28 W N 0.493 121.847 121.300 0.089 0.000 2.335 28 W HA -0.215 4.441 4.660 -0.007 0.000 0.311 28 W C 2.123 178.718 176.519 0.125 0.000 1.213 28 W CA 1.419 58.834 57.345 0.117 0.000 1.274 28 W CB -0.000 29.530 29.460 0.118 0.000 1.148 28 W HN -0.085 nan 8.180 nan 0.000 0.498 29 V N 1.322 121.277 119.914 0.068 0.000 2.252 29 V HA -0.404 3.713 4.120 -0.006 0.000 0.249 29 V C 2.573 178.623 176.094 -0.073 0.000 1.056 29 V CA 2.573 64.843 62.300 -0.049 0.000 1.022 29 V CB -1.332 30.527 31.823 0.059 0.000 0.641 29 V HN 0.306 nan 8.190 nan 0.000 0.445 30 Q N -0.176 119.622 119.800 -0.003 0.000 2.077 30 Q HA -0.332 4.005 4.340 -0.006 0.000 0.206 30 Q C 2.422 178.399 176.000 -0.038 0.000 0.989 30 Q CA 2.494 58.298 55.803 0.003 0.000 0.853 30 Q CB -0.134 28.624 28.738 0.032 0.000 0.907 30 Q HN 0.515 nan 8.270 nan 0.000 0.418 31 R N 0.195 120.653 120.500 -0.070 0.000 2.081 31 R HA -0.151 4.185 4.340 -0.006 0.000 0.235 31 R C 2.152 178.296 176.300 -0.260 0.000 1.131 31 R CA 1.257 57.292 56.100 -0.108 0.000 0.960 31 R CB -0.863 29.422 30.300 -0.025 0.000 0.856 31 R HN 0.345 nan 8.270 nan 0.000 0.436 32 L N 1.052 121.970 121.223 -0.508 0.000 2.012 32 L HA -0.166 4.170 4.340 -0.006 0.000 0.210 32 L C 1.781 178.546 176.870 -0.174 0.000 1.073 32 L CA 2.019 56.540 54.840 -0.533 0.000 0.748 32 L CB -0.508 41.218 42.059 -0.556 0.000 0.891 32 L HN 0.199 nan 8.230 nan 0.000 0.431 33 K N -0.724 119.692 120.400 0.026 0.000 2.057 33 K HA -0.201 4.115 4.320 -0.006 0.000 0.207 33 K C 1.975 178.646 176.600 0.119 0.000 1.049 33 K CA 1.769 58.167 56.287 0.186 0.000 0.931 33 K CB -0.242 32.320 32.500 0.102 0.000 0.714 33 K HN 0.411 nan 8.250 nan 0.000 0.440 34 E N 0.715 120.934 120.200 0.031 0.000 2.058 34 E HA -0.244 4.102 4.350 -0.006 0.000 0.194 34 E C 2.039 178.661 176.600 0.037 0.000 0.997 34 E CA 1.313 57.735 56.400 0.036 0.000 0.801 34 E CB 0.027 29.738 29.700 0.018 0.000 0.746 34 E HN 0.212 nan 8.360 nan 0.000 0.450 35 E N 0.034 120.210 120.200 -0.039 0.000 2.023 35 E HA -0.210 4.136 4.350 -0.006 0.000 0.196 35 E C 1.754 178.343 176.600 -0.019 0.000 1.003 35 E CA 1.435 57.787 56.400 -0.080 0.000 0.809 35 E CB -0.270 29.292 29.700 -0.230 0.000 0.755 35 E HN 0.309 nan 8.360 nan 0.000 0.449 36 Y N 0.713 121.088 120.300 0.126 0.000 2.165 36 Y HA -0.232 4.314 4.550 -0.006 0.000 0.286 36 Y C 2.496 178.449 175.900 0.089 0.000 1.155 36 Y CA 1.676 59.853 58.100 0.129 0.000 1.164 36 Y CB -0.610 37.905 38.460 0.092 0.000 0.978 36 Y HN 0.173 nan 8.280 nan 0.000 0.513 37 Q N -1.033 118.902 119.800 0.225 0.000 2.084 37 Q HA -0.192 4.144 4.340 -0.006 0.000 0.202 37 Q C 2.624 178.697 176.000 0.122 0.000 0.978 37 Q CA 1.753 57.643 55.803 0.144 0.000 0.844 37 Q CB -0.344 28.459 28.738 0.108 0.000 0.898 37 Q HN 0.335 nan 8.270 nan 0.000 0.426 38 S N 0.110 115.877 115.700 0.112 0.000 2.368 38 S HA -0.062 4.404 4.470 -0.006 0.000 0.224 38 S C 1.832 176.513 174.600 0.136 0.000 1.029 38 S CA 0.690 58.947 58.200 0.096 0.000 0.988 38 S CB -0.107 63.141 63.200 0.080 0.000 0.838 38 S HN 0.255 nan 8.310 nan 0.000 0.462 39 L N 1.267 122.590 121.223 0.167 0.000 1.994 39 L HA -0.138 4.198 4.340 -0.006 0.000 0.208 39 L C 2.372 179.351 176.870 0.182 0.000 1.071 39 L CA 1.611 56.594 54.840 0.239 0.000 0.745 39 L CB -0.774 41.434 42.059 0.248 0.000 0.892 39 L HN 0.471 nan 8.230 nan 0.000 0.431 40 I N -2.245 118.405 120.570 0.134 0.000 2.208 40 I HA -0.266 3.900 4.170 -0.006 0.000 0.245 40 I C 2.640 178.795 176.117 0.062 0.000 1.097 40 I CA 1.575 62.914 61.300 0.065 0.000 1.363 40 I CB -0.628 37.410 38.000 0.063 0.000 1.051 40 I HN 0.067 nan 8.210 nan 0.000 0.413 41 R N -0.057 120.502 120.500 0.099 0.000 2.081 41 R HA -0.207 4.129 4.340 -0.006 0.000 0.235 41 R C 2.454 178.848 176.300 0.156 0.000 1.131 41 R CA 2.242 58.403 56.100 0.102 0.000 0.960 41 R CB -1.020 29.338 30.300 0.096 0.000 0.856 41 R HN 0.619 nan 8.270 nan 0.000 0.436 42 Y N 1.245 121.568 120.300 0.039 0.000 2.128 42 Y HA -0.274 4.272 4.550 -0.007 0.000 0.284 42 Y C 2.258 178.202 175.900 0.075 0.000 1.154 42 Y CA 1.165 59.305 58.100 0.068 0.000 1.149 42 Y CB 0.007 38.526 38.460 0.098 0.000 0.976 42 Y HN -0.211 nan 8.280 nan 0.000 0.505 43 V N 0.799 120.653 119.914 -0.099 0.000 2.332 43 V HA -0.289 3.828 4.120 -0.006 0.000 0.248 43 V C 2.238 178.253 176.094 -0.130 0.000 1.055 43 V CA 2.103 64.221 62.300 -0.303 0.000 1.038 43 V CB -0.608 31.006 31.823 -0.349 0.000 0.651 43 V HN 0.434 nan 8.190 nan 0.000 0.450 44 E N 0.437 120.617 120.200 -0.034 0.000 2.077 44 E HA -0.163 4.183 4.350 -0.006 0.000 0.193 44 E C 2.142 178.763 176.600 0.035 0.000 0.989 44 E CA 1.105 57.508 56.400 0.004 0.000 0.800 44 E CB -0.521 29.193 29.700 0.023 0.000 0.746 44 E HN 0.613 nan 8.360 nan 0.000 0.452 45 N N 1.439 120.184 118.700 0.076 0.000 2.120 45 N HA -0.123 4.613 4.740 -0.006 0.000 0.188 45 N C 1.492 177.064 175.510 0.103 0.000 1.024 45 N CA 0.778 53.893 53.050 0.107 0.000 0.852 45 N CB -0.475 38.114 38.487 0.170 0.000 1.003 45 N HN 0.167 nan 8.380 nan 0.000 0.424 46 N N 1.336 120.083 118.700 0.078 0.000 2.120 46 N HA -0.084 4.652 4.740 -0.006 0.000 0.188 46 N C 1.567 177.122 175.510 0.076 0.000 1.024 46 N CA 0.890 53.991 53.050 0.086 0.000 0.852 46 N CB -0.146 38.350 38.487 0.014 0.000 1.003 46 N HN 0.391 nan 8.380 nan 0.000 0.424 47 K N 0.635 121.057 120.400 0.037 0.000 2.057 47 K HA 0.019 4.335 4.320 -0.006 0.000 0.207 47 K C 1.461 178.094 176.600 0.054 0.000 1.049 47 K CA 0.821 57.137 56.287 0.049 0.000 0.931 47 K CB -0.090 32.425 32.500 0.024 0.000 0.714 47 K HN 0.189 nan 8.250 nan 0.000 0.440 48 N N 0.956 119.685 118.700 0.050 0.000 2.205 48 N HA -0.144 4.592 4.740 -0.006 0.000 0.186 48 N C 1.308 176.851 175.510 0.056 0.000 1.015 48 N CA 1.235 54.314 53.050 0.049 0.000 0.862 48 N CB -0.083 38.433 38.487 0.048 0.000 0.986 48 N HN 0.171 nan 8.380 nan 0.000 0.429 49 A N 0.339 123.201 122.820 0.070 0.000 2.379 49 A HA 0.083 4.399 4.320 -0.006 0.000 0.236 49 A C 0.139 177.768 177.584 0.074 0.000 1.272 49 A CA -0.083 51.997 52.037 0.072 0.000 0.886 49 A CB -0.072 18.980 19.000 0.088 0.000 0.962 49 A HN 0.164 nan 8.150 nan 0.000 0.504 50 D N -0.850 119.596 120.400 0.077 0.000 2.697 50 D HA -0.206 4.430 4.640 -0.006 0.000 0.238 50 D C -0.073 176.292 176.300 0.109 0.000 1.152 50 D CA 1.384 55.435 54.000 0.085 0.000 0.666 50 D CB -1.475 39.362 40.800 0.063 0.000 1.037 50 D HN 0.543 nan 8.370 nan 0.000 0.423 51 N N 0.458 119.244 118.700 0.143 0.000 2.475 51 N HA 0.083 4.819 4.740 -0.006 0.000 0.272 51 N C -1.269 174.413 175.510 0.287 0.000 1.482 51 N CA -0.478 52.685 53.050 0.189 0.000 0.863 51 N CB 0.527 39.109 38.487 0.159 0.000 1.400 51 N HN 0.126 nan 8.380 nan 0.000 0.489 52 D N 1.047 121.589 120.400 0.236 0.000 2.389 52 D HA -0.046 4.590 4.640 -0.006 0.000 0.263 52 D C 0.567 176.971 176.300 0.174 0.000 1.255 52 D CA 0.053 54.159 54.000 0.178 0.000 0.914 52 D CB 0.171 41.117 40.800 0.245 0.000 1.116 52 D HN 0.479 nan 8.370 nan 0.000 0.502 53 W N 4.971 126.026 121.300 -0.408 0.000 2.534 53 W HA 0.251 4.908 4.660 -0.006 0.000 0.339 53 W C -0.837 174.773 176.519 -1.515 0.000 0.961 53 W CA -0.792 55.898 57.345 -1.093 0.000 1.545 53 W CB -1.050 28.163 29.460 -0.412 0.000 1.104 53 W HN 0.195 nan 8.180 nan 0.000 0.538 54 F N 0.731 119.586 119.950 -1.825 0.000 2.741 54 F HA 0.802 5.325 4.527 -0.006 0.000 0.311 54 F C -1.107 174.397 175.800 -0.494 0.000 1.149 54 F CA -1.496 55.770 58.000 -1.224 0.000 0.930 54 F CB 0.787 39.008 39.000 -1.298 0.000 1.312 54 F HN -0.309 nan 8.300 nan 0.000 0.450 55 R N 2.207 122.571 120.500 -0.227 0.000 2.564 55 R HA 0.683 5.019 4.340 -0.006 0.000 0.284 55 R C -2.302 174.051 176.300 0.089 0.000 1.031 55 R CA -0.865 55.140 56.100 -0.158 0.000 0.904 55 R CB 2.211 32.554 30.300 0.072 0.000 1.199 55 R HN 0.855 nan 8.270 nan 0.000 0.443 56 L N 1.897 123.178 121.223 0.097 0.000 2.410 56 L HA 0.488 4.824 4.340 -0.006 0.000 0.270 56 L C -0.538 176.415 176.870 0.139 0.000 0.983 56 L CA -0.095 54.873 54.840 0.214 0.000 0.822 56 L CB 1.879 44.188 42.059 0.417 0.000 1.285 56 L HN 0.583 nan 8.230 nan 0.000 0.409 57 E N 1.534 121.666 120.200 -0.112 0.000 2.393 57 E HA 0.808 5.154 4.350 -0.006 0.000 0.265 57 E C -1.251 174.915 176.600 -0.723 0.000 0.941 57 E CA -0.810 55.382 56.400 -0.347 0.000 0.801 57 E CB 2.227 31.602 29.700 -0.541 0.000 1.313 57 E HN 0.599 nan 8.360 nan 0.000 0.435 58 S N -0.010 115.188 115.700 -0.835 0.000 2.720 58 S HA 0.461 4.927 4.470 -0.006 0.000 0.287 58 S C -0.596 173.726 174.600 -0.464 0.000 1.168 58 S CA -1.018 56.531 58.200 -1.086 0.000 0.832 58 S CB 1.041 62.942 63.200 -2.165 0.000 1.166 58 S HN 0.588 nan 8.310 nan 0.000 0.493 59 N N 0.566 119.092 118.700 -0.290 0.000 2.418 59 N HA 0.354 5.090 4.740 -0.006 0.000 0.283 59 N C 0.586 176.046 175.510 -0.083 0.000 1.267 59 N CA -0.719 52.300 53.050 -0.052 0.000 0.975 59 N CB -0.123 38.361 38.487 -0.005 0.000 1.167 59 N HN 0.738 nan 8.380 nan 0.000 0.581 60 K N -0.076 120.314 120.400 -0.017 0.000 2.044 60 K HA -0.188 4.128 4.320 -0.006 0.000 0.210 60 K C 1.387 178.020 176.600 0.054 0.000 1.049 60 K CA 2.073 58.364 56.287 0.007 0.000 0.927 60 K CB -0.206 32.305 32.500 0.018 0.000 0.713 60 K HN 0.635 nan 8.250 nan 0.000 0.443 61 E N -0.800 119.450 120.200 0.082 0.000 2.358 61 E HA 0.011 4.357 4.350 -0.006 0.000 0.195 61 E C 0.872 177.696 176.600 0.373 0.000 1.010 61 E CA 0.456 56.976 56.400 0.199 0.000 0.856 61 E CB 0.246 30.034 29.700 0.148 0.000 0.795 61 E HN 0.487 nan 8.360 nan 0.000 0.504 62 G N 1.526 110.419 108.800 0.156 0.000 2.149 62 G HA2 -0.310 3.646 3.960 -0.006 0.000 0.235 62 G HA3 -0.310 3.646 3.960 -0.006 0.000 0.235 62 G C 0.934 176.082 174.900 0.414 0.000 1.018 62 G CA 0.721 45.909 45.100 0.147 0.000 0.728 62 G HN 0.411 nan 8.290 nan 0.000 0.508 63 T N -3.338 111.318 114.554 0.171 0.000 3.014 63 T HA 0.470 4.816 4.350 -0.006 0.000 0.250 63 T C 0.909 175.686 174.700 0.130 0.000 1.060 63 T CA 0.494 62.693 62.100 0.165 0.000 1.040 63 T CB 0.621 69.511 68.868 0.036 0.000 0.971 63 T HN 0.355 nan 8.240 nan 0.000 0.497 64 R N 0.133 120.605 120.500 -0.047 0.000 2.534 64 R HA 0.622 4.958 4.340 -0.006 0.000 0.301 64 R C -1.961 174.165 176.300 -0.289 0.000 0.961 64 R CA -0.472 55.606 56.100 -0.036 0.000 0.871 64 R CB 1.241 31.549 30.300 0.014 0.000 1.170 64 R HN 0.318 nan 8.270 nan 0.000 0.446 65 W N 4.272 125.366 121.300 -0.343 0.000 2.736 65 W HA 0.590 5.246 4.660 -0.006 0.000 0.335 65 W C -0.727 175.593 176.519 -0.333 0.000 1.059 65 W CA -0.535 56.479 57.345 -0.552 0.000 1.226 65 W CB 1.087 29.844 29.460 -1.171 0.000 1.416 65 W HN 0.461 nan 8.180 nan 0.000 0.505 66 F N 0.443 120.376 119.950 -0.027 0.000 2.643 66 F HA 1.014 5.537 4.527 -0.007 0.000 0.314 66 F C 0.120 175.990 175.800 0.116 0.000 1.096 66 F CA -1.188 56.829 58.000 0.028 0.000 0.953 66 F CB 1.384 40.388 39.000 0.006 0.000 1.345 66 F HN 0.685 nan 8.300 nan 0.000 0.468 67 G N 0.768 109.762 108.800 0.323 0.000 2.360 67 G HA2 0.514 4.471 3.960 -0.006 0.000 0.276 67 G HA3 0.514 4.471 3.960 -0.006 0.000 0.276 67 G C -2.267 172.812 174.900 0.298 0.000 1.256 67 G CA -0.669 44.587 45.100 0.260 0.000 0.890 67 G HN 1.064 nan 8.290 nan 0.000 0.486 68 K N -1.884 118.702 120.400 0.310 0.000 2.555 68 K HA 0.746 5.062 4.320 -0.006 0.000 0.279 68 K C -0.770 176.070 176.600 0.399 0.000 0.986 68 K CA -0.669 55.839 56.287 0.367 0.000 0.880 68 K CB 1.727 34.448 32.500 0.369 0.000 1.474 68 K HN 1.623 nan 8.250 nan 0.000 0.433 69 C N -1.419 118.161 119.300 0.467 0.000 2.994 69 C HA 0.918 5.374 4.460 -0.006 0.000 0.304 69 C C -1.587 173.797 174.990 0.656 0.000 1.273 69 C CA -0.663 58.582 59.018 0.379 0.000 1.537 69 C CB -0.160 27.845 27.740 0.442 0.000 2.001 69 C HN 1.094 nan 8.230 nan 0.000 0.471 70 W N 0.024 121.662 121.300 0.562 0.000 3.083 70 W HA 0.736 5.392 4.660 -0.007 0.000 0.333 70 W C -1.846 175.036 176.519 0.605 0.000 1.217 70 W CA -1.412 56.255 57.345 0.538 0.000 1.170 70 W CB 0.773 30.442 29.460 0.348 0.000 1.437 70 W HN 0.931 nan 8.180 nan 0.000 0.557 71 Y N 2.551 123.245 120.300 0.657 0.000 2.386 71 Y HA 0.623 5.171 4.550 -0.004 0.000 0.334 71 Y C -1.053 175.166 175.900 0.531 0.000 1.002 71 Y CA -1.623 56.753 58.100 0.460 0.000 1.068 71 Y CB 1.403 40.056 38.460 0.322 0.000 1.203 71 Y HN 0.504 nan 8.280 nan 0.000 0.443 72 I N 6.734 127.306 120.570 0.002 0.000 2.315 72 I HA 0.216 4.382 4.170 -0.006 0.000 0.291 72 I C -0.683 175.375 176.117 -0.099 0.000 1.006 72 I CA -0.426 60.932 61.300 0.097 0.000 1.265 72 I CB 0.671 38.713 38.000 0.070 0.000 1.387 72 I HN 0.593 nan 8.210 nan 0.000 0.475 73 H N 7.511 126.682 119.070 0.168 0.000 2.708 73 H HA 0.155 4.708 4.556 -0.006 0.000 0.320 73 H C -0.851 174.583 175.328 0.175 0.000 0.991 73 H CA -0.361 55.787 56.048 0.167 0.000 1.243 73 H CB 1.075 31.003 29.762 0.276 0.000 1.446 73 H HN 0.634 nan 8.280 nan 0.000 0.502 74 D N 6.652 126.964 120.400 -0.146 0.000 2.705 74 D HA -0.206 4.430 4.640 -0.006 0.000 0.240 74 D C 1.422 177.742 176.300 0.034 0.000 1.137 74 D CA 1.143 55.118 54.000 -0.041 0.000 0.677 74 D CB -1.122 39.711 40.800 0.054 0.000 1.049 74 D HN 0.849 nan 8.370 nan 0.000 0.427 75 L N -4.421 116.812 121.223 0.016 0.000 4.733 75 L HA -0.326 4.010 4.340 -0.006 0.000 0.388 75 L C 1.072 177.959 176.870 0.029 0.000 0.773 75 L CA 1.282 56.131 54.840 0.016 0.000 2.353 75 L CB -1.226 40.830 42.059 -0.005 0.000 1.139 75 L HN 0.304 nan 8.230 nan 0.000 0.635 76 L N 1.307 122.567 121.223 0.062 0.000 2.439 76 L HA 0.204 4.540 4.340 -0.006 0.000 0.269 76 L C 0.704 177.661 176.870 0.144 0.000 1.179 76 L CA 0.388 55.202 54.840 -0.043 0.000 0.828 76 L CB 0.779 42.706 42.059 -0.221 0.000 1.106 76 L HN 0.039 nan 8.230 nan 0.000 0.467 77 K N 2.444 122.888 120.400 0.074 0.000 2.293 77 K HA 0.341 4.658 4.320 -0.006 0.000 0.267 77 K C -1.649 175.102 176.600 0.251 0.000 1.010 77 K CA -0.495 55.939 56.287 0.246 0.000 0.875 77 K CB 0.742 33.305 32.500 0.105 0.000 1.106 77 K HN 0.324 nan 8.250 nan 0.000 0.450 78 Y N 2.352 122.891 120.300 0.398 0.000 2.369 78 Y HA 0.215 4.762 4.550 -0.005 0.000 0.337 78 Y C 0.117 176.113 175.900 0.161 0.000 0.961 78 Y CA -0.662 57.591 58.100 0.254 0.000 1.186 78 Y CB 1.528 40.276 38.460 0.480 0.000 1.139 78 Y HN 0.557 nan 8.280 nan 0.000 0.494 79 E N 3.225 123.371 120.200 -0.089 0.000 2.204 79 E HA 0.586 4.932 4.350 -0.006 0.000 0.276 79 E C -1.713 174.607 176.600 -0.468 0.000 0.974 79 E CA -0.622 55.786 56.400 0.014 0.000 0.815 79 E CB 0.989 30.720 29.700 0.050 0.000 1.119 79 E HN 0.458 nan 8.360 nan 0.000 0.393 80 F N 1.665 121.811 119.950 0.327 0.000 2.581 80 F HA 0.256 4.780 4.527 -0.005 0.000 0.311 80 F C -0.155 175.787 175.800 0.236 0.000 1.113 80 F CA -1.074 57.077 58.000 0.252 0.000 0.935 80 F CB 1.588 40.740 39.000 0.252 0.000 1.232 80 F HN 0.248 nan 8.300 nan 0.000 0.445 81 D N 4.116 124.713 120.400 0.329 0.000 2.382 81 D HA 0.424 5.060 4.640 -0.006 0.000 0.245 81 D C -0.109 176.352 176.300 0.267 0.000 1.120 81 D CA 0.413 54.573 54.000 0.267 0.000 0.890 81 D CB 1.483 42.399 40.800 0.192 0.000 1.201 81 D HN 0.540 nan 8.370 nan 0.000 0.433 82 I N -1.839 118.890 120.570 0.265 0.000 2.934 82 I HA 0.645 4.812 4.170 -0.006 0.000 0.306 82 I C -0.688 175.586 176.117 0.262 0.000 1.110 82 I CA -0.874 60.573 61.300 0.246 0.000 1.019 82 I CB 2.678 40.831 38.000 0.256 0.000 1.227 82 I HN 0.322 nan 8.210 nan 0.000 0.434 83 E N 3.331 123.691 120.200 0.268 0.000 2.416 83 E HA 0.657 5.003 4.350 -0.006 0.000 0.280 83 E C -1.730 175.068 176.600 0.330 0.000 1.055 83 E CA -0.801 55.737 56.400 0.230 0.000 0.825 83 E CB 2.521 32.326 29.700 0.176 0.000 1.312 83 E HN 0.776 nan 8.360 nan 0.000 0.452 84 F N -1.323 118.719 119.950 0.153 0.000 2.765 84 F HA 0.510 5.033 4.527 -0.006 0.000 0.313 84 F C -2.131 173.762 175.800 0.156 0.000 1.136 84 F CA -1.121 56.932 58.000 0.088 0.000 0.952 84 F CB 1.002 40.002 39.000 -0.001 0.000 1.268 84 F HN 0.193 nan 8.300 nan 0.000 0.441 85 D N 2.691 123.255 120.400 0.272 0.000 2.185 85 D HA 0.430 5.067 4.640 -0.006 0.000 0.247 85 D C -0.148 176.286 176.300 0.224 0.000 1.027 85 D CA -0.252 53.867 54.000 0.199 0.000 0.861 85 D CB 2.492 43.355 40.800 0.106 0.000 1.202 85 D HN 0.457 nan 8.370 nan 0.000 0.453 86 I N 2.984 123.670 120.570 0.193 0.000 2.436 86 I HA 0.146 4.312 4.170 -0.006 0.000 0.289 86 I C -1.972 174.162 176.117 0.029 0.000 1.083 86 I CA -1.760 59.583 61.300 0.071 0.000 1.372 86 I CB -0.277 37.765 38.000 0.070 0.000 1.408 86 I HN -0.037 nan 8.210 nan 0.000 0.516 87 P HA 0.108 nan 4.420 nan 0.000 0.272 87 P C 1.097 178.424 177.300 0.044 0.000 1.223 87 P CA -0.368 62.759 63.100 0.046 0.000 0.784 87 P CB 0.979 32.716 31.700 0.062 0.000 0.923 88 I N 2.114 122.687 120.570 0.006 0.000 2.567 88 I HA -0.178 3.989 4.170 -0.006 0.000 0.257 88 I C 1.373 177.504 176.117 0.023 0.000 1.184 88 I CA 1.941 63.230 61.300 -0.019 0.000 1.451 88 I CB -0.793 37.193 38.000 -0.024 0.000 1.089 88 I HN 0.353 nan 8.210 nan 0.000 0.441 89 T N -2.522 112.068 114.554 0.059 0.000 3.144 89 T HA 0.024 4.370 4.350 -0.006 0.000 0.249 89 T C 0.614 175.392 174.700 0.130 0.000 1.089 89 T CA -0.270 61.872 62.100 0.071 0.000 0.989 89 T CB -0.884 68.012 68.868 0.047 0.000 0.992 89 T HN 0.252 nan 8.240 nan 0.000 0.540 90 Y N 4.019 124.351 120.300 0.052 0.000 2.457 90 Y HA 0.250 4.796 4.550 -0.007 0.000 0.341 90 Y C -1.536 174.466 175.900 0.169 0.000 1.240 90 Y CA -1.938 56.244 58.100 0.136 0.000 1.437 90 Y CB 1.133 39.685 38.460 0.154 0.000 1.328 90 Y HN -0.063 nan 8.280 nan 0.000 0.588 91 P HA -0.014 nan 4.420 nan 0.000 0.249 91 P C 0.561 177.773 177.300 -0.146 0.000 1.229 91 P CA 0.879 63.386 63.100 -0.988 0.000 0.788 91 P CB 0.158 31.377 31.700 -0.801 0.000 1.072 92 T N -1.036 113.514 114.554 -0.007 0.000 3.035 92 T HA -0.003 4.343 4.350 -0.006 0.000 0.268 92 T C 0.726 175.537 174.700 0.186 0.000 1.109 92 T CA 1.198 63.358 62.100 0.100 0.000 1.119 92 T CB -0.402 68.492 68.868 0.043 0.000 0.900 92 T HN 0.164 nan 8.240 nan 0.000 0.503 93 T N 2.391 117.041 114.554 0.159 0.000 2.833 93 T HA 0.659 5.005 4.350 -0.006 0.000 0.297 93 T C -0.029 174.702 174.700 0.052 0.000 1.015 93 T CA -0.801 61.341 62.100 0.070 0.000 0.963 93 T CB 1.327 70.233 68.868 0.064 0.000 0.955 93 T HN 0.272 nan 8.240 nan 0.000 0.449 94 A N 5.458 128.023 122.820 -0.426 0.000 2.483 94 A HA 0.540 4.856 4.320 -0.006 0.000 0.238 94 A C -2.175 175.225 177.584 -0.308 0.000 1.070 94 A CA -0.864 50.733 52.037 -0.733 0.000 0.770 94 A CB -0.294 17.746 19.000 -1.601 0.000 1.008 94 A HN 0.472 nan 8.150 nan 0.000 0.497 95 P HA 0.273 nan 4.420 nan 0.000 0.275 95 P C -0.629 176.494 177.300 -0.294 0.000 1.266 95 P CA -0.343 62.620 63.100 -0.230 0.000 0.793 95 P CB 0.502 32.035 31.700 -0.278 0.000 1.074 96 E N 0.476 120.569 120.200 -0.179 0.000 2.055 96 E HA 0.270 4.616 4.350 -0.006 0.000 0.274 96 E C -0.256 176.257 176.600 -0.146 0.000 0.949 96 E CA -0.372 55.919 56.400 -0.181 0.000 0.775 96 E CB 0.184 29.808 29.700 -0.127 0.000 1.097 96 E HN 0.313 nan 8.360 nan 0.000 0.404 97 I N 2.366 122.774 120.570 -0.270 0.000 2.754 97 I HA 0.219 4.385 4.170 -0.006 0.000 0.285 97 I C 0.309 176.345 176.117 -0.135 0.000 1.166 97 I CA 0.136 61.310 61.300 -0.211 0.000 1.417 97 I CB 0.803 38.606 38.000 -0.328 0.000 1.382 97 I HN 0.450 nan 8.210 nan 0.000 0.588 98 A N 5.372 128.177 122.820 -0.026 0.000 2.488 98 A HA 0.594 4.911 4.320 -0.006 0.000 0.298 98 A C -1.156 176.426 177.584 -0.004 0.000 1.044 98 A CA -0.477 51.533 52.037 -0.046 0.000 0.693 98 A CB 1.964 20.975 19.000 0.017 0.000 1.272 98 A HN 0.472 nan 8.150 nan 0.000 0.402 99 V N 5.417 125.296 119.914 -0.059 0.000 2.289 99 V HA 0.409 4.525 4.120 -0.006 0.000 0.272 99 V C -1.968 174.160 176.094 0.056 0.000 1.026 99 V CA -1.792 60.525 62.300 0.028 0.000 0.807 99 V CB 1.317 33.131 31.823 -0.015 0.000 1.044 99 V HN 0.692 nan 8.190 nan 0.000 0.443 100 P HA -0.210 nan 4.420 nan 0.000 0.217 100 P C 1.418 178.780 177.300 0.104 0.000 1.158 100 P CA 1.796 64.947 63.100 0.085 0.000 0.887 100 P CB 0.345 32.097 31.700 0.088 0.000 0.792 101 E N -0.884 119.410 120.200 0.156 0.000 2.130 101 E HA -0.162 4.184 4.350 -0.006 0.000 0.196 101 E C 1.722 178.427 176.600 0.176 0.000 0.998 101 E CA 0.912 57.426 56.400 0.191 0.000 0.806 101 E CB -0.519 29.368 29.700 0.311 0.000 0.738 101 E HN 0.298 nan 8.360 nan 0.000 0.459 102 L N 0.898 122.211 121.223 0.150 0.000 2.558 102 L HA 0.036 4.372 4.340 -0.006 0.000 0.225 102 L C 0.729 177.649 176.870 0.082 0.000 1.128 102 L CA -0.383 54.523 54.840 0.111 0.000 0.868 102 L CB -0.150 41.961 42.059 0.085 0.000 1.006 102 L HN 0.022 nan 8.230 nan 0.000 0.454 103 D N 1.684 122.126 120.400 0.069 0.000 2.658 103 D HA -0.006 4.630 4.640 -0.006 0.000 0.230 103 D C 1.245 177.576 176.300 0.051 0.000 1.118 103 D CA 1.362 55.394 54.000 0.053 0.000 0.848 103 D CB 0.608 41.437 40.800 0.049 0.000 1.160 103 D HN 0.343 nan 8.370 nan 0.000 0.497 104 G N 3.917 112.743 108.800 0.044 0.000 2.221 104 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.265 104 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.265 104 G C 0.709 175.630 174.900 0.035 0.000 1.041 104 G CA 0.639 45.760 45.100 0.035 0.000 0.807 104 G HN 0.630 nan 8.290 nan 0.000 0.502 105 K N -0.891 119.534 120.400 0.041 0.000 2.483 105 K HA 0.307 4.623 4.320 -0.006 0.000 0.206 105 K C 0.291 176.902 176.600 0.019 0.000 1.086 105 K CA 0.528 56.835 56.287 0.034 0.000 1.052 105 K CB 1.456 33.985 32.500 0.049 0.000 0.904 105 K HN 0.395 nan 8.250 nan 0.000 0.557 106 T N -0.986 113.584 114.554 0.026 0.000 4.054 106 T HA 0.335 4.681 4.350 -0.006 0.000 0.353 106 T C 0.590 175.298 174.700 0.014 0.000 0.979 106 T CA 0.004 62.109 62.100 0.009 0.000 1.047 106 T CB 1.239 70.117 68.868 0.017 0.000 1.121 106 T HN 0.084 nan 8.240 nan 0.000 0.469 107 A N 5.030 127.839 122.820 -0.018 0.000 1.929 107 A HA -0.076 4.240 4.320 -0.006 0.000 0.221 107 A C 1.291 178.850 177.584 -0.041 0.000 1.211 107 A CA 1.612 53.629 52.037 -0.033 0.000 0.657 107 A CB -0.654 18.319 19.000 -0.044 0.000 0.827 107 A HN 0.825 nan 8.150 nan 0.000 0.462 111 R N 0.595 121.233 120.500 0.230 0.000 2.590 111 R HA 0.428 4.764 4.340 -0.006 0.000 0.274 111 R C 0.879 177.222 176.300 0.072 0.000 1.061 111 R CA 1.350 57.516 56.100 0.110 0.000 1.081 111 R CB -0.013 30.340 30.300 0.088 0.000 0.984 111 R HN 0.977 nan 8.270 nan 0.000 0.448 112 G N 1.371 110.200 108.800 0.048 0.000 2.184 112 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.264 112 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.264 112 G C 0.830 175.748 174.900 0.030 0.000 0.975 112 G CA 0.505 45.626 45.100 0.034 0.000 0.642 112 G HN 1.474 nan 8.290 nan 0.000 0.536 113 G N -1.051 107.766 108.800 0.030 0.000 2.141 113 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.242 113 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.242 113 G C 0.274 175.144 174.900 -0.051 0.000 0.982 113 G CA 0.929 46.028 45.100 -0.002 0.000 0.662 113 G HN 0.965 nan 8.290 nan 0.000 0.527 114 K N 0.508 120.904 120.400 -0.008 0.000 2.401 114 K HA 0.344 4.661 4.320 -0.006 0.000 0.278 114 K C 0.994 177.546 176.600 -0.079 0.000 1.018 114 K CA -0.504 55.759 56.287 -0.041 0.000 0.981 114 K CB 0.761 33.254 32.500 -0.011 0.000 0.933 114 K HN 0.123 nan 8.250 nan 0.000 0.477 115 I N 2.585 122.992 120.570 -0.273 0.000 2.779 115 I HA -0.000 4.166 4.170 -0.006 0.000 0.285 115 I C 0.620 176.634 176.117 -0.172 0.000 1.134 115 I CA -0.540 60.460 61.300 -0.501 0.000 1.398 115 I CB 0.451 37.953 38.000 -0.830 0.000 1.404 115 I HN 0.739 nan 8.210 nan 0.000 0.587 116 C N 5.765 124.995 119.300 -0.117 0.000 2.455 116 C HA 0.564 5.020 4.460 -0.006 0.000 0.321 116 C C -0.035 174.989 174.990 0.057 0.000 1.102 116 C CA -1.169 57.877 59.018 0.047 0.000 1.413 116 C CB -0.202 27.498 27.740 -0.067 0.000 1.952 116 C HN 0.469 nan 8.230 nan 0.000 0.428 117 L N 2.828 124.030 121.223 -0.036 0.000 2.464 117 L HA 0.452 4.788 4.340 -0.006 0.000 0.224 117 L C 1.453 178.368 176.870 0.076 0.000 1.219 117 L CA 0.759 55.586 54.840 -0.022 0.000 0.831 117 L CB 0.111 41.980 42.059 -0.317 0.000 1.284 117 L HN 0.871 nan 8.230 nan 0.000 0.522 118 T N -2.356 112.275 114.554 0.130 0.000 2.899 118 T HA 0.127 4.474 4.350 -0.006 0.000 0.295 118 T C 0.679 175.479 174.700 0.166 0.000 1.033 118 T CA -0.506 61.697 62.100 0.172 0.000 1.084 118 T CB 0.274 69.306 68.868 0.273 0.000 0.979 118 T HN 0.495 nan 8.240 nan 0.000 0.532 119 D N -0.139 120.276 120.400 0.025 0.000 2.265 119 D HA -0.120 4.516 4.640 -0.006 0.000 0.208 119 D C 1.103 177.321 176.300 -0.137 0.000 0.977 119 D CA 1.158 55.097 54.000 -0.100 0.000 0.871 119 D CB -0.542 40.112 40.800 -0.244 0.000 0.925 119 D HN 0.791 nan 8.370 nan 0.000 0.485 120 H N -1.656 117.491 119.070 0.128 0.000 2.547 120 H HA 0.166 4.717 4.556 -0.007 0.000 0.266 120 H C 1.085 176.505 175.328 0.154 0.000 0.988 120 H CA 0.092 56.208 56.048 0.113 0.000 1.147 120 H CB -0.171 29.644 29.762 0.089 0.000 1.365 120 H HN 0.184 nan 8.280 nan 0.000 0.589 121 F N 1.893 121.933 119.950 0.151 0.000 2.092 121 F HA -0.011 4.512 4.527 -0.006 0.000 0.286 121 F C 2.325 178.225 175.800 0.166 0.000 1.116 121 F CA 0.954 59.050 58.000 0.159 0.000 1.185 121 F CB -0.123 38.950 39.000 0.121 0.000 1.034 121 F HN -0.143 nan 8.300 nan 0.000 0.479 122 K N 1.118 121.598 120.400 0.132 0.000 2.071 122 K HA -0.197 4.119 4.320 -0.006 0.000 0.217 122 K C -0.791 175.778 176.600 -0.053 0.000 1.054 122 K CA 2.570 58.860 56.287 0.005 0.000 0.937 122 K CB -1.837 30.727 32.500 0.108 0.000 0.719 122 K HN 0.205 nan 8.250 nan 0.000 0.454 123 P HA -0.130 nan 4.420 nan 0.000 0.215 123 P C 1.377 178.646 177.300 -0.052 0.000 1.153 123 P CA 1.085 64.174 63.100 -0.019 0.000 0.853 123 P CB -0.092 31.609 31.700 0.002 0.000 0.788 124 L N -1.009 120.176 121.223 -0.063 0.000 2.042 124 L HA -0.145 4.191 4.340 -0.006 0.000 0.210 124 L C 2.148 178.935 176.870 -0.138 0.000 1.076 124 L CA 1.803 56.600 54.840 -0.072 0.000 0.749 124 L CB -1.435 40.625 42.059 0.002 0.000 0.893 124 L HN 0.090 nan 8.230 nan 0.000 0.432 125 W N 0.532 121.615 121.300 -0.363 0.000 2.378 125 W HA -0.194 4.462 4.660 -0.006 0.000 0.313 125 W C 2.327 178.679 176.519 -0.279 0.000 1.197 125 W CA 2.281 59.444 57.345 -0.302 0.000 1.304 125 W CB -0.626 28.577 29.460 -0.428 0.000 1.148 125 W HN 0.365 nan 8.180 nan 0.000 0.494 126 A N 2.012 124.883 122.820 0.085 0.000 1.917 126 A HA -0.273 4.043 4.320 -0.006 0.000 0.219 126 A C 2.029 179.526 177.584 -0.144 0.000 1.182 126 A CA 2.436 54.483 52.037 0.016 0.000 0.633 126 A CB -1.069 17.947 19.000 0.027 0.000 0.819 126 A HN 0.540 nan 8.150 nan 0.000 0.448 127 R N -1.048 119.338 120.500 -0.190 0.000 2.323 127 R HA 0.130 4.466 4.340 -0.006 0.000 0.198 127 R C 0.568 176.656 176.300 -0.353 0.000 0.988 127 R CA 1.017 56.985 56.100 -0.220 0.000 1.041 127 R CB -0.319 29.880 30.300 -0.169 0.000 0.926 127 R HN 0.424 nan 8.270 nan 0.000 0.476 128 N N 0.678 119.045 118.700 -0.555 0.000 2.197 128 N HA 0.078 4.814 4.740 -0.006 0.000 0.201 128 N C -0.239 174.854 175.510 -0.695 0.000 1.148 128 N CA -0.019 52.549 53.050 -0.803 0.000 0.883 128 N CB 0.986 38.498 38.487 -1.625 0.000 1.012 128 N HN -0.067 nan 8.380 nan 0.000 0.507 129 V N 4.032 123.621 119.914 -0.542 0.000 2.720 129 V HA -0.024 4.092 4.120 -0.006 0.000 0.307 129 V C -1.201 174.715 176.094 -0.296 0.000 1.071 129 V CA 0.097 62.155 62.300 -0.403 0.000 1.199 129 V CB 0.749 32.435 31.823 -0.230 0.000 0.900 129 V HN 0.222 nan 8.190 nan 0.000 0.494 130 P HA 0.218 nan 4.420 nan 0.000 0.266 130 P C 0.819 177.938 177.300 -0.301 0.000 1.561 130 P CA -0.252 62.684 63.100 -0.275 0.000 1.089 130 P CB 0.421 32.020 31.700 -0.168 0.000 1.534 131 K N -0.469 119.717 120.400 -0.357 0.000 2.152 131 K HA -0.036 4.280 4.320 -0.006 0.000 0.206 131 K C 0.597 176.994 176.600 -0.339 0.000 1.048 131 K CA 0.873 56.973 56.287 -0.311 0.000 0.933 131 K CB -0.194 32.105 32.500 -0.334 0.000 0.721 131 K HN 0.147 nan 8.250 nan 0.000 0.447 132 F N 0.424 119.878 119.950 -0.825 0.000 2.399 132 F HA 0.308 4.831 4.527 -0.007 0.000 0.342 132 F C 1.162 176.585 175.800 -0.629 0.000 1.106 132 F CA -1.071 56.213 58.000 -1.194 0.000 1.196 132 F CB 0.940 39.063 39.000 -1.462 0.000 1.163 132 F HN -0.032 nan 8.300 nan 0.000 0.547 133 G N 2.275 111.134 108.800 0.098 0.000 3.251 133 G HA2 0.459 4.415 3.960 -0.006 0.000 0.248 133 G HA3 0.459 4.415 3.960 -0.006 0.000 0.248 133 G C 0.652 175.806 174.900 0.423 0.000 1.320 133 G CA -0.761 44.540 45.100 0.335 0.000 0.982 133 G HN 0.524 nan 8.290 nan 0.000 0.575 134 L N 0.253 121.625 121.223 0.249 0.000 2.042 134 L HA -0.119 4.217 4.340 -0.006 0.000 0.210 134 L C 3.355 180.235 176.870 0.017 0.000 1.076 134 L CA 1.693 56.559 54.840 0.042 0.000 0.749 134 L CB -0.619 41.290 42.059 -0.251 0.000 0.893 134 L HN 0.593 nan 8.230 nan 0.000 0.432 135 A N -0.111 122.714 122.820 0.008 0.000 1.917 135 A HA -0.279 4.037 4.320 -0.006 0.000 0.219 135 A C 1.945 179.329 177.584 -0.333 0.000 1.182 135 A CA 2.134 54.120 52.037 -0.086 0.000 0.633 135 A CB -0.901 18.016 19.000 -0.138 0.000 0.819 135 A HN 0.483 nan 8.150 nan 0.000 0.448 136 H N -1.056 117.880 119.070 -0.224 0.000 2.321 136 H HA 0.077 4.629 4.556 -0.007 0.000 0.300 136 H C 1.161 176.439 175.328 -0.084 0.000 1.087 136 H CA 0.947 56.774 56.048 -0.369 0.000 1.319 136 H CB -0.496 28.822 29.762 -0.740 0.000 1.379 136 H HN 0.490 nan 8.280 nan 0.000 0.501 140 L N 0.252 121.497 121.223 0.038 0.000 2.513 140 L HA 0.294 4.631 4.340 -0.006 0.000 0.222 140 L C 2.166 179.103 176.870 0.111 0.000 1.096 140 L CA 0.902 55.826 54.840 0.140 0.000 0.857 140 L CB 0.100 42.334 42.059 0.292 0.000 1.026 140 L HN 0.516 nan 8.230 nan 0.000 0.469 141 G N -0.306 108.496 108.800 0.003 0.000 2.548 141 G HA2 0.013 3.969 3.960 -0.006 0.000 0.221 141 G HA3 0.013 3.969 3.960 -0.006 0.000 0.221 141 G C 1.248 176.095 174.900 -0.089 0.000 1.796 141 G CA -0.213 44.766 45.100 -0.202 0.000 0.889 141 G HN -0.008 nan 8.290 nan 0.000 0.599 142 L N 0.915 122.100 121.223 -0.063 0.000 1.978 142 L HA -0.133 4.203 4.340 -0.006 0.000 0.218 142 L C 3.059 179.951 176.870 0.036 0.000 1.075 142 L CA 1.904 56.767 54.840 0.038 0.000 0.767 142 L CB -0.840 41.311 42.059 0.154 0.000 0.890 142 L HN 0.423 nan 8.230 nan 0.000 0.434 143 G N 0.082 108.807 108.800 -0.126 0.000 2.764 143 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.219 143 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.219 143 G C -0.803 173.912 174.900 -0.308 0.000 1.259 143 G CA 1.298 46.056 45.100 -0.571 0.000 0.793 143 G HN 0.348 nan 8.290 nan 0.000 0.633 144 P HA -0.127 nan 4.420 nan 0.000 0.216 144 P C 1.336 178.579 177.300 -0.095 0.000 1.150 144 P CA 1.247 64.286 63.100 -0.103 0.000 0.837 144 P CB -0.103 31.575 31.700 -0.037 0.000 0.786 145 W N 0.327 121.515 121.300 -0.185 0.000 2.332 145 W HA -0.181 4.475 4.660 -0.007 0.000 0.321 145 W C 2.038 178.427 176.519 -0.216 0.000 1.219 145 W CA 1.507 58.745 57.345 -0.180 0.000 1.277 145 W CB -0.965 28.393 29.460 -0.170 0.000 1.161 145 W HN -0.219 nan 8.180 nan 0.000 0.476 146 L N 0.340 121.609 121.223 0.077 0.000 2.083 146 L HA -0.223 4.113 4.340 -0.006 0.000 0.209 146 L C 2.684 179.312 176.870 -0.403 0.000 1.083 146 L CA 1.362 56.138 54.840 -0.107 0.000 0.752 146 L CB -1.338 40.734 42.059 0.022 0.000 0.899 146 L HN 0.133 nan 8.230 nan 0.000 0.433 147 A N -0.551 122.087 122.820 -0.304 0.000 1.940 147 A HA -0.151 4.165 4.320 -0.006 0.000 0.219 147 A C 2.296 179.673 177.584 -0.344 0.000 1.176 147 A CA 1.989 53.874 52.037 -0.253 0.000 0.631 147 A CB -0.649 18.274 19.000 -0.128 0.000 0.814 147 A HN 0.222 nan 8.150 nan 0.000 0.446 148 V N -0.318 119.368 119.914 -0.380 0.000 2.379 148 V HA -0.087 4.030 4.120 -0.006 0.000 0.243 148 V C 2.498 178.295 176.094 -0.496 0.000 1.035 148 V CA 1.703 63.773 62.300 -0.382 0.000 1.035 148 V CB -0.558 31.050 31.823 -0.357 0.000 0.673 148 V HN 0.472 nan 8.190 nan 0.000 0.457 149 E N 0.223 119.986 120.200 -0.727 0.000 2.046 149 E HA -0.105 4.241 4.350 -0.006 0.000 0.190 149 E C 2.304 178.547 176.600 -0.594 0.000 0.982 149 E CA 1.035 56.969 56.400 -0.776 0.000 0.800 149 E CB -0.324 28.545 29.700 -1.385 0.000 0.756 149 E HN 0.372 nan 8.360 nan 0.000 0.449 150 I N 2.137 122.322 120.570 -0.642 0.000 2.099 150 I HA -0.214 3.953 4.170 -0.006 0.000 0.239 150 I C -0.443 175.367 176.117 -0.513 0.000 1.066 150 I CA 1.493 62.445 61.300 -0.580 0.000 1.324 150 I CB -2.740 34.835 38.000 -0.708 0.000 1.037 150 I HN 0.071 nan 8.210 nan 0.000 0.401 151 P HA -0.176 nan 4.420 nan 0.000 0.218 151 P C 1.217 178.371 177.300 -0.242 0.000 1.149 151 P CA 1.759 64.703 63.100 -0.260 0.000 0.817 151 P CB 0.002 31.714 31.700 0.020 0.000 0.785 152 D N -0.063 120.184 120.400 -0.255 0.000 2.097 152 D HA -0.109 4.527 4.640 -0.006 0.000 0.197 152 D C 2.134 178.319 176.300 -0.192 0.000 0.984 152 D CA 0.906 54.786 54.000 -0.200 0.000 0.826 152 D CB -0.729 39.940 40.800 -0.217 0.000 0.973 152 D HN 0.026 nan 8.370 nan 0.000 0.460 153 L N 0.097 121.182 121.223 -0.229 0.000 2.083 153 L HA -0.113 4.224 4.340 -0.006 0.000 0.209 153 L C 2.455 179.235 176.870 -0.150 0.000 1.083 153 L CA 0.702 55.438 54.840 -0.172 0.000 0.752 153 L CB -0.267 41.685 42.059 -0.178 0.000 0.899 153 L HN 0.189 nan 8.230 nan 0.000 0.433 154 I N -0.367 120.067 120.570 -0.227 0.000 2.233 154 I HA -0.285 3.882 4.170 -0.006 0.000 0.243 154 I C 2.742 178.756 176.117 -0.171 0.000 1.093 154 I CA 1.308 62.466 61.300 -0.238 0.000 1.380 154 I CB -0.367 37.340 38.000 -0.489 0.000 1.067 154 I HN 0.420 nan 8.210 nan 0.000 0.413 155 Q N 1.546 121.241 119.800 -0.175 0.000 2.224 155 Q HA -0.193 4.143 4.340 -0.006 0.000 0.203 155 Q C 1.721 177.688 176.000 -0.055 0.000 0.970 155 Q CA 1.316 57.066 55.803 -0.089 0.000 0.865 155 Q CB -0.319 28.385 28.738 -0.056 0.000 0.922 155 Q HN 0.423 nan 8.270 nan 0.000 0.445 156 K N 0.047 120.408 120.400 -0.066 0.000 2.459 156 K HA 0.087 4.403 4.320 -0.006 0.000 0.193 156 K C 0.756 177.341 176.600 -0.025 0.000 1.030 156 K CA 0.471 56.732 56.287 -0.044 0.000 1.026 156 K CB 0.240 32.707 32.500 -0.054 0.000 0.809 156 K HN 0.512 nan 8.250 nan 0.000 0.504 157 G N 0.823 109.609 108.800 -0.022 0.000 2.136 157 G HA2 -0.227 3.729 3.960 -0.006 0.000 0.242 157 G HA3 -0.227 3.729 3.960 -0.006 0.000 0.242 157 G C 0.716 175.624 174.900 0.013 0.000 0.989 157 G CA 0.252 45.355 45.100 0.004 0.000 0.682 157 G HN 0.145 nan 8.290 nan 0.000 0.522 158 V N -0.062 119.852 119.914 -0.000 0.000 2.535 158 V HA 0.315 4.431 4.120 -0.006 0.000 0.246 158 V C 1.443 177.566 176.094 0.048 0.000 1.045 158 V CA 1.582 63.890 62.300 0.014 0.000 1.058 158 V CB 0.108 31.926 31.823 -0.009 0.000 0.689 158 V HN 0.565 nan 8.190 nan 0.000 0.461 159 I N 0.572 121.176 120.570 0.056 0.000 2.509 159 I HA 0.487 4.653 4.170 -0.006 0.000 0.293 159 I C -1.007 175.216 176.117 0.177 0.000 1.020 159 I CA -0.350 61.031 61.300 0.135 0.000 1.088 159 I CB 1.884 39.987 38.000 0.172 0.000 1.267 159 I HN 0.264 nan 8.210 nan 0.000 0.430 160 Q N 5.084 125.024 119.800 0.233 0.000 2.416 160 Q HA 0.389 4.726 4.340 -0.006 0.000 0.279 160 Q C -0.924 175.291 176.000 0.359 0.000 1.101 160 Q CA -0.807 55.164 55.803 0.279 0.000 0.830 160 Q CB 2.462 31.299 28.738 0.167 0.000 1.402 160 Q HN 0.556 nan 8.270 nan 0.000 0.445 161 H N 1.767 120.982 119.070 0.241 0.000 2.487 161 H HA 0.484 5.036 4.556 -0.007 0.000 0.333 161 H C -1.046 174.243 175.328 -0.065 0.000 1.114 161 H CA 0.446 56.452 56.048 -0.070 0.000 1.310 161 H CB 1.241 30.754 29.762 -0.414 0.000 1.462 161 H HN 0.607 nan 8.280 nan 0.000 0.516 162 K N 0.000 120.094 120.400 -0.510 0.000 2.780 162 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 162 K CA 0.000 56.153 56.287 -0.223 0.000 0.838 162 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543