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 3csr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVYVSNKYLT MSEMKVNAQY ILNYLSSNGW TKQAICGMLG NMQSESTINP DATA SEQUENCE GLWQNLDEGN TSLGFGLVQW TPASNYINWA NSQGLPYKNM DSELKRIIWE DATA SEQUENCE VNNNAQWINL RDMTFKEYIK STKTPRELAM IFLASYERPA NPNQPERGDQ DATA SEQUENCE AEYWYKNLS 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 0.000 176.171 176.300 -0.215 0.000 1.140 1 M CA 0.000 55.215 55.300 -0.141 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.119 0.000 1.302 2 V N 1.138 120.856 119.914 -0.325 0.000 3.040 2 V HA 0.699 4.817 4.120 -0.002 0.000 0.312 2 V C -1.595 174.263 176.094 -0.394 0.000 1.115 2 V CA -0.743 61.357 62.300 -0.334 0.000 0.998 2 V CB 2.060 33.631 31.823 -0.420 0.000 1.042 2 V HN 0.793 nan 8.190 nan 0.000 0.433 3 Y N 1.026 121.259 120.300 -0.111 0.000 2.326 3 Y HA 0.731 5.280 4.550 -0.002 0.000 0.337 3 Y C 0.121 175.964 175.900 -0.095 0.000 1.023 3 Y CA -0.518 57.535 58.100 -0.079 0.000 1.143 3 Y CB 1.885 40.315 38.460 -0.051 0.000 1.183 3 Y HN 0.506 nan 8.280 nan 0.000 0.485 4 V N 3.786 123.724 119.914 0.040 0.000 2.462 4 V HA 0.609 4.728 4.120 -0.002 0.000 0.288 4 V C -0.796 175.320 176.094 0.037 0.000 1.020 4 V CA -0.567 61.733 62.300 -0.000 0.000 0.857 4 V CB 1.116 32.911 31.823 -0.048 0.000 1.013 4 V HN 0.838 nan 8.190 nan 0.000 0.431 5 S N 2.635 118.358 115.700 0.038 0.000 2.611 5 S HA 0.474 4.942 4.470 -0.002 0.000 0.268 5 S C -0.802 173.832 174.600 0.057 0.000 1.156 5 S CA -0.875 57.362 58.200 0.063 0.000 0.817 5 S CB 1.899 65.138 63.200 0.064 0.000 1.122 5 S HN 0.459 nan 8.310 nan 0.000 0.466 6 N N 0.849 119.608 118.700 0.098 0.000 3.324 6 N HA 0.382 5.121 4.740 -0.002 0.000 0.302 6 N C -0.919 174.566 175.510 -0.043 0.000 1.360 6 N CA -0.116 52.994 53.050 0.101 0.000 1.190 6 N CB -0.435 38.199 38.487 0.245 0.000 1.462 6 N HN 0.611 nan 8.380 nan 0.000 0.532 7 K N 1.121 121.440 120.400 -0.134 0.000 2.557 7 K HA 0.178 4.497 4.320 -0.002 0.000 0.261 7 K C -1.263 175.201 176.600 -0.227 0.000 0.932 7 K CA -0.628 55.559 56.287 -0.166 0.000 0.829 7 K CB 1.028 33.505 32.500 -0.038 0.000 1.358 7 K HN 0.065 nan 8.250 nan 0.000 0.430 8 Y N 3.292 123.603 120.300 0.018 0.000 2.442 8 Y HA 0.131 4.681 4.550 0.001 0.000 0.330 8 Y C 0.511 176.396 175.900 -0.026 0.000 1.129 8 Y CA -0.356 57.743 58.100 -0.002 0.000 1.365 8 Y CB 0.530 38.991 38.460 0.002 0.000 1.233 8 Y HN 0.215 nan 8.280 nan 0.000 0.529 9 L N 3.505 124.790 121.223 0.104 0.000 2.375 9 L HA 0.314 4.653 4.340 -0.002 0.000 0.271 9 L C 0.721 177.594 176.870 0.006 0.000 1.107 9 L CA -0.817 54.016 54.840 -0.012 0.000 0.806 9 L CB 1.110 43.134 42.059 -0.058 0.000 1.146 9 L HN 0.697 nan 8.230 nan 0.000 0.447 10 T N -1.354 113.170 114.554 -0.051 0.000 2.754 10 T HA 0.110 4.459 4.350 -0.002 0.000 0.286 10 T C 0.895 175.606 174.700 0.018 0.000 0.997 10 T CA -0.636 61.453 62.100 -0.019 0.000 0.982 10 T CB 0.889 69.735 68.868 -0.037 0.000 1.027 10 T HN 0.562 nan 8.240 nan 0.000 0.529 11 M N 0.907 120.532 119.600 0.042 0.000 2.202 11 M HA -0.055 4.424 4.480 -0.002 0.000 0.262 11 M C 2.281 178.688 176.300 0.178 0.000 1.063 11 M CA 1.585 56.953 55.300 0.114 0.000 1.097 11 M CB -1.028 31.600 32.600 0.046 0.000 1.382 11 M HN 0.745 nan 8.290 nan 0.000 0.413 12 S N -0.197 115.558 115.700 0.091 0.000 2.371 12 S HA -0.104 4.365 4.470 -0.002 0.000 0.224 12 S C 1.747 176.377 174.600 0.050 0.000 1.029 12 S CA 1.310 59.566 58.200 0.093 0.000 0.978 12 S CB -0.348 62.883 63.200 0.051 0.000 0.833 12 S HN 0.569 nan 8.310 nan 0.000 0.466 13 E N 1.198 121.338 120.200 -0.100 0.000 2.077 13 E HA -0.074 4.275 4.350 -0.002 0.000 0.193 13 E C 2.074 178.630 176.600 -0.072 0.000 0.989 13 E CA 1.062 57.260 56.400 -0.336 0.000 0.800 13 E CB -0.223 29.051 29.700 -0.709 0.000 0.746 13 E HN 0.446 nan 8.360 nan 0.000 0.452 14 M N 0.610 120.218 119.600 0.014 0.000 2.159 14 M HA -0.190 4.289 4.480 -0.002 0.000 0.263 14 M C 2.424 178.687 176.300 -0.062 0.000 1.063 14 M CA 1.309 56.622 55.300 0.021 0.000 1.110 14 M CB -0.211 32.502 32.600 0.187 0.000 1.374 14 M HN -0.037 nan 8.290 nan 0.000 0.411 15 K N 0.410 120.917 120.400 0.179 0.000 2.097 15 K HA -0.123 4.195 4.320 -0.002 0.000 0.206 15 K C 1.674 178.320 176.600 0.077 0.000 1.049 15 K CA 1.124 57.525 56.287 0.191 0.000 0.933 15 K CB 0.061 32.802 32.500 0.402 0.000 0.717 15 K HN 0.138 nan 8.250 nan 0.000 0.442 16 V N 2.052 122.040 119.914 0.124 0.000 2.261 16 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 16 V C 1.895 178.044 176.094 0.090 0.000 1.047 16 V CA 2.060 64.447 62.300 0.145 0.000 1.015 16 V CB -0.671 31.322 31.823 0.283 0.000 0.642 16 V HN 0.410 nan 8.190 nan 0.000 0.446 17 N N 0.494 119.229 118.700 0.058 0.000 2.120 17 N HA -0.110 4.629 4.740 -0.002 0.000 0.188 17 N C 1.834 177.296 175.510 -0.081 0.000 1.024 17 N CA 1.682 54.722 53.050 -0.016 0.000 0.852 17 N CB -0.650 37.810 38.487 -0.044 0.000 1.003 17 N HN 0.486 nan 8.380 nan 0.000 0.424 18 A N 0.566 123.240 122.820 -0.243 0.000 1.902 18 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 18 A C 2.217 179.706 177.584 -0.158 0.000 1.181 18 A CA 1.660 53.476 52.037 -0.369 0.000 0.623 18 A CB -0.716 17.754 19.000 -0.883 0.000 0.818 18 A HN 0.276 nan 8.150 nan 0.000 0.443 19 Q N -1.428 118.334 119.800 -0.063 0.000 2.096 19 Q HA -0.218 4.121 4.340 -0.002 0.000 0.204 19 Q C 1.806 177.816 176.000 0.016 0.000 0.982 19 Q CA 2.266 58.068 55.803 -0.002 0.000 0.850 19 Q CB -0.638 28.120 28.738 0.034 0.000 0.901 19 Q HN 0.727 nan 8.270 nan 0.000 0.422 20 Y N 0.088 120.356 120.300 -0.054 0.000 2.128 20 Y HA -0.225 4.324 4.550 -0.000 0.000 0.284 20 Y C 1.779 177.658 175.900 -0.036 0.000 1.154 20 Y CA 2.033 60.112 58.100 -0.035 0.000 1.149 20 Y CB -0.233 38.199 38.460 -0.047 0.000 0.976 20 Y HN 0.171 nan 8.280 nan 0.000 0.505 21 I N -0.327 120.311 120.570 0.114 0.000 2.163 21 I HA -0.350 3.819 4.170 -0.002 0.000 0.243 21 I C 2.600 178.672 176.117 -0.075 0.000 1.085 21 I CA 1.439 62.739 61.300 -0.000 0.000 1.347 21 I CB -0.523 37.427 38.000 -0.084 0.000 1.044 21 I HN 0.329 nan 8.210 nan 0.000 0.408 22 L N 0.799 121.977 121.223 -0.075 0.000 2.012 22 L HA -0.287 4.052 4.340 -0.002 0.000 0.210 22 L C 2.219 179.046 176.870 -0.072 0.000 1.073 22 L CA 2.087 56.891 54.840 -0.060 0.000 0.748 22 L CB -0.512 41.527 42.059 -0.033 0.000 0.891 22 L HN 0.384 nan 8.230 nan 0.000 0.431 23 N N -1.479 117.159 118.700 -0.104 0.000 2.069 23 N HA -0.297 4.442 4.740 -0.002 0.000 0.191 23 N C 1.824 177.244 175.510 -0.150 0.000 1.031 23 N CA 1.643 54.611 53.050 -0.137 0.000 0.852 23 N CB -0.301 38.070 38.487 -0.194 0.000 1.018 23 N HN 0.310 nan 8.380 nan 0.000 0.423 24 Y N 1.556 121.671 120.300 -0.307 0.000 2.163 24 Y HA -0.044 4.506 4.550 -0.001 0.000 0.288 24 Y C 1.924 177.696 175.900 -0.213 0.000 1.136 24 Y CA 1.270 59.207 58.100 -0.272 0.000 1.147 24 Y CB -0.168 38.124 38.460 -0.279 0.000 0.987 24 Y HN -0.005 nan 8.280 nan 0.000 0.509 25 L N -1.141 120.047 121.223 -0.058 0.000 2.313 25 L HA -0.138 4.201 4.340 -0.002 0.000 0.214 25 L C 2.367 179.170 176.870 -0.112 0.000 1.119 25 L CA 0.885 55.570 54.840 -0.259 0.000 0.809 25 L CB -0.488 41.178 42.059 -0.655 0.000 0.933 25 L HN 0.100 nan 8.230 nan 0.000 0.449 26 S N -0.378 115.288 115.700 -0.056 0.000 2.382 26 S HA -0.166 4.303 4.470 -0.002 0.000 0.228 26 S C 2.150 176.738 174.600 -0.021 0.000 1.027 26 S CA 1.594 59.795 58.200 0.002 0.000 0.991 26 S CB -0.121 63.069 63.200 -0.017 0.000 0.823 26 S HN 0.390 nan 8.310 nan 0.000 0.469 27 S N 1.852 117.492 115.700 -0.101 0.000 2.447 27 S HA 0.053 4.521 4.470 -0.002 0.000 0.233 27 S C 1.120 175.669 174.600 -0.084 0.000 1.006 27 S CA 0.554 58.682 58.200 -0.121 0.000 0.957 27 S CB -0.169 62.899 63.200 -0.221 0.000 0.773 27 S HN 0.493 nan 8.310 nan 0.000 0.507 28 N N 0.418 119.088 118.700 -0.051 0.000 2.321 28 N HA 0.213 4.952 4.740 -0.002 0.000 0.242 28 N C 0.913 176.555 175.510 0.221 0.000 1.141 28 N CA 0.544 53.627 53.050 0.055 0.000 0.864 28 N CB 1.013 39.529 38.487 0.047 0.000 1.100 28 N HN 0.484 nan 8.380 nan 0.000 0.510 29 G N 0.322 109.227 108.800 0.175 0.000 2.175 29 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.244 29 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.244 29 G C -0.411 174.624 174.900 0.226 0.000 0.982 29 G CA -0.399 44.800 45.100 0.165 0.000 0.641 29 G HN 0.245 nan 8.290 nan 0.000 0.527 30 W N 2.153 123.446 121.300 -0.011 0.000 2.261 30 W HA 0.578 5.237 4.660 -0.001 0.000 0.323 30 W C 1.302 177.817 176.519 -0.007 0.000 1.243 30 W CA 0.093 57.436 57.345 -0.002 0.000 1.210 30 W CB 0.419 29.896 29.460 0.028 0.000 1.149 30 W HN 0.407 nan 8.180 nan 0.000 0.562 31 T N -0.678 113.976 114.554 0.167 0.000 2.898 31 T HA 0.095 4.444 4.350 -0.002 0.000 0.301 31 T C 1.179 175.976 174.700 0.162 0.000 1.049 31 T CA -0.507 61.660 62.100 0.112 0.000 1.095 31 T CB 1.193 70.078 68.868 0.027 0.000 0.976 31 T HN 0.596 nan 8.240 nan 0.000 0.539 32 K N 0.933 121.426 120.400 0.156 0.000 2.103 32 K HA -0.221 4.097 4.320 -0.002 0.000 0.207 32 K C 2.280 179.044 176.600 0.273 0.000 1.048 32 K CA 1.648 58.057 56.287 0.203 0.000 0.930 32 K CB -0.177 32.433 32.500 0.183 0.000 0.716 32 K HN 0.690 nan 8.250 nan 0.000 0.444 33 Q N 0.101 120.028 119.800 0.212 0.000 2.061 33 Q HA -0.118 4.221 4.340 -0.002 0.000 0.204 33 Q C 2.072 178.077 176.000 0.009 0.000 0.984 33 Q CA 1.988 57.816 55.803 0.042 0.000 0.846 33 Q CB -0.340 28.342 28.738 -0.093 0.000 0.902 33 Q HN 0.435 nan 8.270 nan 0.000 0.421 34 A N 0.357 123.154 122.820 -0.040 0.000 1.902 34 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 34 A C 2.109 179.842 177.584 0.249 0.000 1.181 34 A CA 1.333 53.285 52.037 -0.142 0.000 0.623 34 A CB -0.700 18.133 19.000 -0.278 0.000 0.818 34 A HN 0.358 nan 8.150 nan 0.000 0.443 35 I N -0.882 119.874 120.570 0.311 0.000 2.252 35 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 35 I C 2.422 178.629 176.117 0.151 0.000 1.102 35 I CA 1.024 62.482 61.300 0.264 0.000 1.385 35 I CB -0.391 37.703 38.000 0.158 0.000 1.064 35 I HN 0.366 nan 8.210 nan 0.000 0.414 36 C N 0.812 120.222 119.300 0.184 0.000 2.457 36 C HA -0.024 4.435 4.460 -0.002 0.000 0.278 36 C C 2.993 178.089 174.990 0.177 0.000 1.309 36 C CA 0.824 59.971 59.018 0.215 0.000 1.735 36 C CB -1.608 26.338 27.740 0.343 0.000 1.992 36 C HN 0.663 nan 8.230 nan 0.000 0.493 37 G N 0.363 109.253 108.800 0.150 0.000 2.476 37 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.218 37 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.218 37 G C 1.622 176.550 174.900 0.046 0.000 1.164 37 G CA 1.237 46.437 45.100 0.166 0.000 0.768 37 G HN 0.559 nan 8.290 nan 0.000 0.560 38 M N -0.145 119.407 119.600 -0.079 0.000 2.132 38 M HA 0.115 4.594 4.480 -0.002 0.000 0.263 38 M C 2.464 178.568 176.300 -0.326 0.000 1.065 38 M CA 1.133 56.082 55.300 -0.586 0.000 1.122 38 M CB -0.169 32.058 32.600 -0.622 0.000 1.365 38 M HN 0.202 nan 8.290 nan 0.000 0.411 39 L N -0.118 121.022 121.223 -0.139 0.000 2.079 39 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 39 L C 2.591 179.487 176.870 0.043 0.000 1.081 39 L CA 1.371 56.135 54.840 -0.126 0.000 0.752 39 L CB -1.386 40.549 42.059 -0.206 0.000 0.896 39 L HN 0.530 nan 8.230 nan 0.000 0.433 40 G N -0.492 108.413 108.800 0.175 0.000 2.422 40 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.218 40 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.218 40 G C 1.429 176.400 174.900 0.119 0.000 1.146 40 G CA 0.693 45.929 45.100 0.226 0.000 0.769 40 G HN 0.371 nan 8.290 nan 0.000 0.547 41 N N 0.159 118.885 118.700 0.043 0.000 2.171 41 N HA -0.012 4.726 4.740 -0.002 0.000 0.184 41 N C 2.377 177.895 175.510 0.013 0.000 1.021 41 N CA 0.922 54.004 53.050 0.053 0.000 0.854 41 N CB -0.203 38.361 38.487 0.129 0.000 0.994 41 N HN 0.297 nan 8.380 nan 0.000 0.426 42 M N 1.030 120.594 119.600 -0.059 0.000 2.213 42 M HA -0.197 4.282 4.480 -0.002 0.000 0.263 42 M C 2.342 178.627 176.300 -0.025 0.000 1.062 42 M CA 1.313 56.563 55.300 -0.083 0.000 1.105 42 M CB -0.272 32.234 32.600 -0.157 0.000 1.385 42 M HN 0.175 nan 8.290 nan 0.000 0.417 43 Q N 0.131 119.956 119.800 0.041 0.000 2.050 43 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 43 Q C 1.905 177.948 176.000 0.071 0.000 0.980 43 Q CA 2.076 57.942 55.803 0.106 0.000 0.840 43 Q CB 0.091 28.986 28.738 0.262 0.000 0.898 43 Q HN 0.408 nan 8.270 nan 0.000 0.424 44 S N 0.634 116.368 115.700 0.056 0.000 2.383 44 S HA -0.103 4.366 4.470 -0.002 0.000 0.227 44 S C 1.644 176.264 174.600 0.033 0.000 1.026 44 S CA 1.043 59.263 58.200 0.033 0.000 0.981 44 S CB -0.139 63.078 63.200 0.028 0.000 0.818 44 S HN 0.397 nan 8.310 nan 0.000 0.472 45 E N 1.311 121.526 120.200 0.025 0.000 2.106 45 E HA -0.045 4.304 4.350 -0.002 0.000 0.192 45 E C 1.661 178.282 176.600 0.034 0.000 0.984 45 E CA 1.432 57.841 56.400 0.014 0.000 0.806 45 E CB -0.093 29.590 29.700 -0.028 0.000 0.750 45 E HN 0.640 nan 8.360 nan 0.000 0.458 46 S N -1.814 113.904 115.700 0.031 0.000 2.874 46 S HA -0.007 4.461 4.470 -0.002 0.000 0.257 46 S C 0.491 175.134 174.600 0.071 0.000 0.975 46 S CA 0.524 58.743 58.200 0.032 0.000 1.326 46 S CB -0.224 62.923 63.200 -0.089 0.000 1.215 46 S HN 0.100 nan 8.310 nan 0.000 0.679 47 T N 1.971 116.585 114.554 0.100 0.000 3.897 47 T HA -0.266 4.083 4.350 -0.002 0.000 0.353 47 T C 0.537 175.244 174.700 0.012 0.000 0.758 47 T CA 0.840 62.994 62.100 0.090 0.000 1.883 47 T CB -3.057 65.905 68.868 0.157 0.000 1.849 47 T HN 1.552 nan 8.240 nan 0.000 0.791 48 I N -2.544 118.001 120.570 -0.042 0.000 6.532 48 I HA -0.229 3.940 4.170 -0.002 0.000 0.126 48 I C 0.262 176.319 176.117 -0.100 0.000 1.811 48 I CA 0.901 62.135 61.300 -0.111 0.000 2.115 48 I CB -2.012 35.877 38.000 -0.186 0.000 3.474 48 I HN 0.661 nan 8.210 nan 0.000 0.192 49 N N 2.635 121.275 118.700 -0.100 0.000 2.479 49 N HA 0.367 5.105 4.740 -0.002 0.000 0.261 49 N C -1.558 173.838 175.510 -0.189 0.000 0.979 49 N CA -2.307 50.679 53.050 -0.106 0.000 0.930 49 N CB 1.697 40.135 38.487 -0.082 0.000 1.172 49 N HN -0.136 nan 8.380 nan 0.000 0.499 50 P HA 0.075 nan 4.420 nan 0.000 0.230 50 P C 0.901 177.976 177.300 -0.375 0.000 1.158 50 P CA 0.649 63.601 63.100 -0.247 0.000 0.769 50 P CB 0.219 31.832 31.700 -0.144 0.000 0.807 51 G N -0.980 107.676 108.800 -0.240 0.000 3.042 51 G HA2 0.093 4.052 3.960 -0.002 0.000 0.212 51 G HA3 0.093 4.052 3.960 -0.002 0.000 0.212 51 G C 0.114 174.921 174.900 -0.156 0.000 1.166 51 G CA -0.121 44.911 45.100 -0.114 0.000 0.767 51 G HN 0.253 nan 8.290 nan 0.000 0.546 52 L N 0.891 121.887 121.223 -0.378 0.000 2.290 52 L HA 0.572 4.911 4.340 -0.002 0.000 0.284 52 L C -0.696 176.041 176.870 -0.220 0.000 1.078 52 L CA -1.091 53.623 54.840 -0.209 0.000 0.815 52 L CB 0.768 42.709 42.059 -0.195 0.000 1.162 52 L HN 0.133 nan 8.230 nan 0.000 0.435 53 W N 3.721 125.072 121.300 0.085 0.000 2.449 53 W HA 0.368 5.023 4.660 -0.008 0.000 0.331 53 W C 0.032 176.613 176.519 0.103 0.000 1.119 53 W CA -0.299 57.170 57.345 0.206 0.000 1.240 53 W CB 0.796 30.399 29.460 0.238 0.000 1.251 53 W HN 0.441 nan 8.180 nan 0.000 0.576 54 Q N 2.383 122.402 119.800 0.366 0.000 2.286 54 Q HA -0.101 4.238 4.340 -0.002 0.000 0.290 54 Q C 0.401 176.540 176.000 0.232 0.000 1.049 54 Q CA 1.177 57.128 55.803 0.246 0.000 0.923 54 Q CB -0.149 28.720 28.738 0.217 0.000 1.183 54 Q HN 0.767 nan 8.270 nan 0.000 0.383 55 N N 2.631 121.455 118.700 0.208 0.000 2.778 55 N HA -0.256 4.483 4.740 -0.002 0.000 0.249 55 N C -0.450 175.155 175.510 0.158 0.000 1.069 55 N CA 0.546 53.708 53.050 0.186 0.000 0.831 55 N CB -1.165 37.404 38.487 0.137 0.000 1.142 55 N HN 0.750 nan 8.380 nan 0.000 0.573 56 L N -1.905 119.402 121.223 0.141 0.000 4.001 56 L HA -0.235 4.104 4.340 -0.002 0.000 0.413 56 L C -0.097 176.829 176.870 0.094 0.000 1.185 56 L CA 0.742 55.638 54.840 0.094 0.000 0.963 56 L CB -1.314 40.745 42.059 0.000 0.000 1.976 56 L HN 0.316 nan 8.230 nan 0.000 0.939 57 D N 1.974 122.447 120.400 0.122 0.000 2.517 57 D HA 0.126 4.765 4.640 -0.002 0.000 0.220 57 D C 0.637 176.816 176.300 -0.202 0.000 1.158 57 D CA 0.003 54.007 54.000 0.007 0.000 0.992 57 D CB 0.346 41.175 40.800 0.049 0.000 1.058 57 D HN 0.320 nan 8.370 nan 0.000 0.516 58 E N 1.253 121.234 120.200 -0.365 0.000 2.417 58 E HA 0.237 4.586 4.350 -0.002 0.000 0.261 58 E C 1.076 177.033 176.600 -1.072 0.000 1.000 58 E CA 0.625 56.461 56.400 -0.940 0.000 0.919 58 E CB 0.185 29.625 29.700 -0.433 0.000 0.955 58 E HN 0.639 nan 8.360 nan 0.000 0.455 59 G N 4.127 111.698 108.800 -2.049 0.000 2.176 59 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.253 59 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.253 59 G C 0.168 174.645 174.900 -0.704 0.000 0.979 59 G CA 0.184 44.558 45.100 -1.210 0.000 0.641 59 G HN 0.618 nan 8.290 nan 0.000 0.530 60 N N 1.585 119.948 118.700 -0.562 0.000 2.482 60 N HA 0.325 5.064 4.740 -0.002 0.000 0.242 60 N C 1.677 177.312 175.510 0.207 0.000 1.100 60 N CA 0.686 53.687 53.050 -0.083 0.000 0.946 60 N CB 0.566 39.056 38.487 0.006 0.000 1.227 60 N HN 0.398 nan 8.380 nan 0.000 0.508 61 T N -1.065 113.592 114.554 0.172 0.000 3.160 61 T HA -0.081 4.268 4.350 -0.002 0.000 0.257 61 T C 1.567 176.376 174.700 0.181 0.000 1.147 61 T CA 0.734 62.988 62.100 0.256 0.000 1.064 61 T CB -0.228 68.707 68.868 0.110 0.000 0.949 61 T HN 0.359 nan 8.240 nan 0.000 0.526 62 S N 0.079 115.867 115.700 0.146 0.000 2.528 62 S HA 0.326 4.794 4.470 -0.002 0.000 0.219 62 S C 0.705 175.389 174.600 0.141 0.000 0.985 62 S CA -0.472 57.797 58.200 0.114 0.000 0.914 62 S CB -0.342 62.904 63.200 0.076 0.000 0.776 62 S HN 0.521 nan 8.310 nan 0.000 0.526 63 L N -0.265 121.077 121.223 0.199 0.000 2.305 63 L HA 0.661 5.000 4.340 -0.002 0.000 0.261 63 L C 0.965 177.994 176.870 0.265 0.000 1.100 63 L CA -1.068 53.894 54.840 0.203 0.000 1.073 63 L CB 0.257 42.428 42.059 0.186 0.000 1.656 63 L HN 0.248 nan 8.230 nan 0.000 0.536 64 G N -0.384 108.565 108.800 0.248 0.000 2.467 64 G HA2 0.402 4.361 3.960 -0.002 0.000 0.257 64 G HA3 0.402 4.361 3.960 -0.002 0.000 0.257 64 G C -1.526 173.554 174.900 0.301 0.000 1.227 64 G CA 0.138 45.380 45.100 0.235 0.000 0.835 64 G HN 0.332 nan 8.290 nan 0.000 0.556 65 F N 0.861 120.848 119.950 0.062 0.000 2.608 65 F HA 0.604 5.132 4.527 0.003 0.000 0.309 65 F C 0.406 176.212 175.800 0.011 0.000 1.103 65 F CA 0.728 58.652 58.000 -0.127 0.000 0.954 65 F CB 1.678 40.434 39.000 -0.406 0.000 1.267 65 F HN 1.386 nan 8.300 nan 0.000 0.444 66 G N 3.944 112.038 108.800 -1.176 0.000 2.698 66 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.225 66 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.225 66 G C 0.320 175.012 174.900 -0.346 0.000 1.345 66 G CA -0.335 44.263 45.100 -0.837 0.000 0.871 66 G HN 1.021 nan 8.290 nan 0.000 0.540 67 L N -0.137 120.969 121.223 -0.196 0.000 2.013 67 L HA -0.113 4.226 4.340 -0.002 0.000 0.212 67 L C 2.889 179.584 176.870 -0.292 0.000 1.073 67 L CA 2.463 57.173 54.840 -0.216 0.000 0.753 67 L CB -0.683 41.287 42.059 -0.150 0.000 0.890 67 L HN 1.024 nan 8.230 nan 0.000 0.432 68 V N -4.597 114.993 119.914 -0.540 0.000 3.542 68 V HA 0.174 4.292 4.120 -0.002 0.000 0.296 68 V C 0.458 176.327 176.094 -0.375 0.000 1.364 68 V CA -0.460 61.550 62.300 -0.482 0.000 1.118 68 V CB -0.003 31.436 31.823 -0.641 0.000 0.972 68 V HN 0.498 nan 8.190 nan 0.000 0.430 69 Q N 0.074 119.700 119.800 -0.290 0.000 2.454 69 Q HA -0.192 4.147 4.340 -0.002 0.000 0.341 69 Q C -0.495 175.480 176.000 -0.041 0.000 1.437 69 Q CA 0.867 56.613 55.803 -0.095 0.000 0.935 69 Q CB -1.372 27.347 28.738 -0.033 0.000 1.164 69 Q HN 0.861 nan 8.270 nan 0.000 0.373 70 W N 0.991 122.312 121.300 0.036 0.000 2.385 70 W HA 0.057 4.718 4.660 0.001 0.000 0.336 70 W C 0.524 177.104 176.519 0.101 0.000 1.351 70 W CA 0.668 58.057 57.345 0.074 0.000 1.295 70 W CB 0.434 29.946 29.460 0.087 0.000 1.239 70 W HN 0.127 nan 8.180 nan 0.000 0.565 71 T N 5.184 119.895 114.554 0.262 0.000 2.991 71 T HA 0.250 4.599 4.350 -0.002 0.000 0.303 71 T C -2.024 172.766 174.700 0.149 0.000 1.015 71 T CA -1.089 61.123 62.100 0.187 0.000 1.007 71 T CB 2.130 71.068 68.868 0.116 0.000 1.034 71 T HN 0.142 nan 8.240 nan 0.000 0.446 72 P HA 0.279 nan 4.420 nan 0.000 0.268 72 P C 0.931 178.350 177.300 0.199 0.000 1.205 72 P CA -0.368 62.826 63.100 0.156 0.000 0.771 72 P CB 0.708 32.475 31.700 0.112 0.000 0.858 73 A N 3.507 126.467 122.820 0.233 0.000 1.971 73 A HA -0.262 4.057 4.320 -0.002 0.000 0.222 73 A C 2.292 179.948 177.584 0.120 0.000 1.182 73 A CA 2.607 54.785 52.037 0.235 0.000 0.649 73 A CB -1.651 17.464 19.000 0.192 0.000 0.818 73 A HN 0.721 nan 8.150 nan 0.000 0.458 74 S N 0.228 115.970 115.700 0.070 0.000 2.402 74 S HA -0.278 4.191 4.470 -0.002 0.000 0.233 74 S C 1.563 176.155 174.600 -0.013 0.000 1.030 74 S CA 1.678 59.871 58.200 -0.011 0.000 1.003 74 S CB -1.031 62.171 63.200 0.004 0.000 0.813 74 S HN 0.773 nan 8.310 nan 0.000 0.477 75 N N 0.348 119.081 118.700 0.055 0.000 2.106 75 N HA -0.088 4.651 4.740 -0.002 0.000 0.188 75 N C 1.708 177.233 175.510 0.025 0.000 1.029 75 N CA 1.434 54.516 53.050 0.054 0.000 0.848 75 N CB -0.377 38.171 38.487 0.102 0.000 1.007 75 N HN 0.597 nan 8.380 nan 0.000 0.423 76 Y N 1.861 122.108 120.300 -0.089 0.000 2.145 76 Y HA -0.154 4.396 4.550 -0.001 0.000 0.286 76 Y C 2.045 177.880 175.900 -0.108 0.000 1.145 76 Y CA 1.342 59.297 58.100 -0.242 0.000 1.148 76 Y CB -0.187 37.965 38.460 -0.513 0.000 0.981 76 Y HN -0.008 nan 8.280 nan 0.000 0.507 77 I N 0.868 121.192 120.570 -0.409 0.000 2.179 77 I HA -0.369 3.800 4.170 -0.002 0.000 0.242 77 I C 2.009 177.887 176.117 -0.398 0.000 1.088 77 I CA 2.026 62.991 61.300 -0.558 0.000 1.357 77 I CB -0.635 37.039 38.000 -0.544 0.000 1.051 77 I HN 0.377 nan 8.210 nan 0.000 0.409 78 N N -0.256 118.298 118.700 -0.243 0.000 2.104 78 N HA -0.274 4.465 4.740 -0.002 0.000 0.190 78 N C 1.705 177.101 175.510 -0.189 0.000 1.024 78 N CA 1.516 54.463 53.050 -0.172 0.000 0.853 78 N CB -0.256 38.178 38.487 -0.089 0.000 1.008 78 N HN 0.413 nan 8.380 nan 0.000 0.424 79 W N 1.963 123.034 121.300 -0.381 0.000 2.355 79 W HA -0.109 4.550 4.660 -0.000 0.000 0.309 79 W C 2.411 178.671 176.519 -0.431 0.000 1.206 79 W CA 1.740 58.825 57.345 -0.432 0.000 1.284 79 W CB -0.393 28.735 29.460 -0.554 0.000 1.145 79 W HN 0.007 nan 8.180 nan 0.000 0.502 80 A N 0.953 123.484 122.820 -0.482 0.000 1.883 80 A HA -0.286 4.033 4.320 -0.002 0.000 0.217 80 A C 1.885 179.179 177.584 -0.484 0.000 1.186 80 A CA 2.133 53.815 52.037 -0.592 0.000 0.624 80 A CB -1.175 17.549 19.000 -0.460 0.000 0.822 80 A HN 0.465 nan 8.150 nan 0.000 0.444 81 N N 0.621 119.108 118.700 -0.354 0.000 2.104 81 N HA -0.154 4.585 4.740 -0.002 0.000 0.190 81 N C 2.047 177.389 175.510 -0.281 0.000 1.024 81 N CA 1.958 54.855 53.050 -0.254 0.000 0.853 81 N CB -0.595 37.777 38.487 -0.192 0.000 1.008 81 N HN 0.665 nan 8.380 nan 0.000 0.424 82 S N 0.128 115.622 115.700 -0.344 0.000 2.447 82 S HA -0.033 4.436 4.470 -0.002 0.000 0.233 82 S C 1.493 175.873 174.600 -0.367 0.000 1.006 82 S CA 0.704 58.721 58.200 -0.305 0.000 0.957 82 S CB -0.005 63.027 63.200 -0.280 0.000 0.773 82 S HN 0.192 nan 8.310 nan 0.000 0.507 83 Q N 0.529 119.996 119.800 -0.554 0.000 2.392 83 Q HA 0.255 4.594 4.340 -0.002 0.000 0.203 83 Q C 1.335 177.136 176.000 -0.332 0.000 0.917 83 Q CA 0.623 56.107 55.803 -0.532 0.000 0.939 83 Q CB 0.220 28.388 28.738 -0.950 0.000 1.063 83 Q HN 0.799 nan 8.270 nan 0.000 0.516 84 G N 1.342 109.977 108.800 -0.275 0.000 2.176 84 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.252 84 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.252 84 G C -0.116 174.690 174.900 -0.157 0.000 1.024 84 G CA 0.153 45.148 45.100 -0.175 0.000 0.755 84 G HN 0.255 nan 8.290 nan 0.000 0.507 85 L N 1.094 122.193 121.223 -0.207 0.000 2.334 85 L HA 0.551 4.889 4.340 -0.002 0.000 0.276 85 L C -1.722 175.089 176.870 -0.099 0.000 1.014 85 L CA -2.501 52.253 54.840 -0.143 0.000 0.815 85 L CB 2.075 44.028 42.059 -0.176 0.000 1.268 85 L HN -0.069 nan 8.230 nan 0.000 0.428 86 P HA 0.023 nan 4.420 nan 0.000 0.276 86 P C -0.321 176.962 177.300 -0.027 0.000 1.235 86 P CA -0.195 62.875 63.100 -0.049 0.000 0.772 86 P CB 0.552 32.209 31.700 -0.071 0.000 0.871 87 Y N 2.590 122.852 120.300 -0.062 0.000 2.263 87 Y HA 0.090 4.633 4.550 -0.012 0.000 0.292 87 Y C 1.121 177.162 175.900 0.235 0.000 1.130 87 Y CA 0.662 58.746 58.100 -0.028 0.000 1.179 87 Y CB -0.298 38.017 38.460 -0.241 0.000 0.998 87 Y HN 0.131 nan 8.280 nan 0.000 0.532 88 K N 2.667 122.629 120.400 -0.730 0.000 2.187 88 K HA 0.113 4.432 4.320 -0.002 0.000 0.242 88 K C -1.049 175.490 176.600 -0.102 0.000 1.179 88 K CA -0.080 56.015 56.287 -0.320 0.000 1.097 88 K CB -0.534 31.640 32.500 -0.544 0.000 1.634 88 K HN 0.457 nan 8.250 nan 0.000 0.335 89 N N 3.837 122.545 118.700 0.013 0.000 2.635 89 N HA -0.006 4.733 4.740 -0.002 0.000 0.260 89 N C 0.132 175.627 175.510 -0.026 0.000 1.078 89 N CA -0.308 52.725 53.050 -0.028 0.000 1.012 89 N CB 1.290 39.763 38.487 -0.023 0.000 1.677 89 N HN 0.311 nan 8.380 nan 0.000 0.514 90 M N 2.826 122.361 119.600 -0.109 0.000 2.067 90 M HA -0.039 4.440 4.480 -0.002 0.000 0.260 90 M C 0.782 177.000 176.300 -0.137 0.000 1.069 90 M CA 2.066 57.269 55.300 -0.161 0.000 1.117 90 M CB -0.403 32.000 32.600 -0.329 0.000 1.334 90 M HN 0.549 nan 8.290 nan 0.000 0.407 91 D N -0.399 119.928 120.400 -0.122 0.000 2.144 91 D HA -0.104 4.535 4.640 -0.002 0.000 0.199 91 D C 2.059 178.354 176.300 -0.009 0.000 0.984 91 D CA 1.632 55.554 54.000 -0.130 0.000 0.834 91 D CB -0.379 40.425 40.800 0.006 0.000 0.955 91 D HN 0.398 nan 8.370 nan 0.000 0.465 92 S N 0.603 116.350 115.700 0.078 0.000 2.370 92 S HA -0.174 4.295 4.470 -0.002 0.000 0.226 92 S C 1.805 176.575 174.600 0.284 0.000 1.033 92 S CA 1.053 59.386 58.200 0.222 0.000 1.011 92 S CB -0.200 63.138 63.200 0.230 0.000 0.852 92 S HN 0.401 nan 8.310 nan 0.000 0.457 93 E N 0.744 121.019 120.200 0.125 0.000 2.107 93 E HA 0.000 4.349 4.350 -0.002 0.000 0.191 93 E C 2.004 178.661 176.600 0.094 0.000 0.982 93 E CA 0.648 57.027 56.400 -0.034 0.000 0.809 93 E CB -0.212 29.479 29.700 -0.016 0.000 0.756 93 E HN 0.414 nan 8.360 nan 0.000 0.459 94 L N 0.872 122.095 121.223 0.001 0.000 2.093 94 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 94 L C 2.264 179.189 176.870 0.093 0.000 1.085 94 L CA 1.097 55.900 54.840 -0.063 0.000 0.755 94 L CB -0.233 41.562 42.059 -0.441 0.000 0.904 94 L HN 0.028 nan 8.230 nan 0.000 0.435 95 K N -0.190 120.309 120.400 0.166 0.000 2.097 95 K HA -0.219 4.099 4.320 -0.002 0.000 0.206 95 K C 2.204 178.978 176.600 0.289 0.000 1.049 95 K CA 1.139 57.628 56.287 0.336 0.000 0.933 95 K CB -0.118 32.650 32.500 0.446 0.000 0.717 95 K HN 0.025 nan 8.250 nan 0.000 0.442 96 R N 1.709 122.237 120.500 0.048 0.000 2.081 96 R HA -0.058 4.281 4.340 -0.002 0.000 0.235 96 R C 1.820 178.198 176.300 0.130 0.000 1.131 96 R CA 1.411 57.247 56.100 -0.441 0.000 0.960 96 R CB -0.546 29.367 30.300 -0.644 0.000 0.856 96 R HN 0.167 nan 8.270 nan 0.000 0.436 97 I N -0.026 120.750 120.570 0.343 0.000 2.179 97 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 97 I C 2.176 178.537 176.117 0.406 0.000 1.088 97 I CA 1.455 63.045 61.300 0.484 0.000 1.357 97 I CB -0.305 37.941 38.000 0.410 0.000 1.051 97 I HN 0.146 nan 8.210 nan 0.000 0.409 98 I N -0.355 120.418 120.570 0.339 0.000 2.208 98 I HA -0.325 3.844 4.170 -0.002 0.000 0.245 98 I C 2.475 178.757 176.117 0.275 0.000 1.097 98 I CA 1.807 63.297 61.300 0.316 0.000 1.363 98 I CB -0.411 37.776 38.000 0.311 0.000 1.051 98 I HN 0.403 nan 8.210 nan 0.000 0.413 99 W N 2.069 123.441 121.300 0.119 0.000 2.338 99 W HA -0.220 4.442 4.660 0.003 0.000 0.304 99 W C 2.367 178.924 176.519 0.065 0.000 1.212 99 W CA 1.697 59.100 57.345 0.097 0.000 1.264 99 W CB -0.041 29.445 29.460 0.044 0.000 1.142 99 W HN 0.069 nan 8.180 nan 0.000 0.512 100 E N -0.322 120.138 120.200 0.435 0.000 2.047 100 E HA -0.241 4.108 4.350 -0.002 0.000 0.191 100 E C 2.119 178.772 176.600 0.089 0.000 0.987 100 E CA 1.942 58.551 56.400 0.349 0.000 0.799 100 E CB -0.571 29.529 29.700 0.666 0.000 0.752 100 E HN 0.124 nan 8.360 nan 0.000 0.449 101 V N 2.192 122.026 119.914 -0.134 0.000 2.282 101 V HA -0.316 3.803 4.120 -0.002 0.000 0.249 101 V C 1.954 177.901 176.094 -0.244 0.000 1.057 101 V CA 1.800 63.807 62.300 -0.488 0.000 1.032 101 V CB -0.511 30.944 31.823 -0.612 0.000 0.645 101 V HN 0.334 nan 8.190 nan 0.000 0.447 102 N N 0.454 119.047 118.700 -0.179 0.000 2.244 102 N HA -0.096 4.643 4.740 -0.002 0.000 0.183 102 N C 1.155 176.519 175.510 -0.242 0.000 1.016 102 N CA 1.464 54.408 53.050 -0.177 0.000 0.866 102 N CB -0.191 38.222 38.487 -0.123 0.000 0.980 102 N HN 0.625 nan 8.380 nan 0.000 0.430 103 N N 0.499 118.976 118.700 -0.372 0.000 2.204 103 N HA 0.042 4.781 4.740 -0.002 0.000 0.219 103 N C -0.590 174.785 175.510 -0.225 0.000 1.151 103 N CA -0.176 52.627 53.050 -0.413 0.000 0.867 103 N CB 0.337 38.300 38.487 -0.874 0.000 1.043 103 N HN -0.021 nan 8.380 nan 0.000 0.516 104 N N 0.818 119.454 118.700 -0.107 0.000 2.705 104 N HA -0.228 4.511 4.740 -0.002 0.000 0.255 104 N C -1.028 174.532 175.510 0.085 0.000 1.008 104 N CA 0.612 53.681 53.050 0.032 0.000 0.742 104 N CB -0.926 37.575 38.487 0.024 0.000 0.906 104 N HN 0.430 nan 8.380 nan 0.000 0.541 105 A N 0.159 123.052 122.820 0.121 0.000 2.294 105 A HA 0.675 4.994 4.320 -0.002 0.000 0.330 105 A C 1.181 178.917 177.584 0.253 0.000 1.133 105 A CA 0.840 52.991 52.037 0.189 0.000 0.836 105 A CB 0.947 20.119 19.000 0.286 0.000 1.190 105 A HN 0.624 nan 8.150 nan 0.000 0.492 106 Q N -0.672 119.200 119.800 0.120 0.000 2.755 106 Q HA -0.186 4.153 4.340 -0.002 0.000 0.190 106 Q C 0.149 176.030 176.000 -0.199 0.000 2.840 106 Q CA 2.315 58.051 55.803 -0.111 0.000 0.265 106 Q CB -1.451 27.102 28.738 -0.308 0.000 0.240 106 Q HN 0.897 nan 8.270 nan 0.000 0.447 107 W N 2.393 123.537 121.300 -0.260 0.000 2.264 107 W HA 0.434 5.093 4.660 -0.003 0.000 0.331 107 W C -0.407 175.997 176.519 -0.192 0.000 1.364 107 W CA 0.448 57.602 57.345 -0.319 0.000 1.253 107 W CB -0.088 29.201 29.460 -0.284 0.000 1.215 107 W HN 0.351 nan 8.180 nan 0.000 0.561 108 I N 6.288 126.584 120.570 -0.455 0.000 2.436 108 I HA 0.014 4.183 4.170 -0.002 0.000 0.289 108 I C 0.287 176.188 176.117 -0.361 0.000 1.010 108 I CA -0.778 60.369 61.300 -0.256 0.000 1.098 108 I CB 1.512 39.374 38.000 -0.230 0.000 1.266 108 I HN 0.296 nan 8.210 nan 0.000 0.434 109 N N 7.257 125.936 118.700 -0.036 0.000 2.466 109 N HA 0.191 4.930 4.740 -0.002 0.000 0.263 109 N C 0.193 175.684 175.510 -0.032 0.000 1.178 109 N CA 0.293 53.382 53.050 0.064 0.000 0.983 109 N CB 0.427 39.038 38.487 0.207 0.000 1.331 109 N HN 0.628 nan 8.380 nan 0.000 0.500 110 L N 1.815 122.965 121.223 -0.123 0.000 2.664 110 L HA 0.281 4.620 4.340 -0.002 0.000 0.233 110 L C 1.067 177.903 176.870 -0.056 0.000 1.113 110 L CA 0.079 54.857 54.840 -0.103 0.000 0.896 110 L CB 0.272 42.232 42.059 -0.165 0.000 1.163 110 L HN 0.191 nan 8.230 nan 0.000 0.497 111 R N -0.012 120.475 120.500 -0.022 0.000 2.629 111 R HA 0.120 4.458 4.340 -0.002 0.000 0.408 111 R C -0.369 175.972 176.300 0.068 0.000 1.057 111 R CA -0.145 55.966 56.100 0.019 0.000 1.119 111 R CB -0.202 30.110 30.300 0.021 0.000 1.403 111 R HN 0.008 nan 8.270 nan 0.000 0.576 112 D N 1.283 121.726 120.400 0.071 0.000 2.686 112 D HA -0.228 4.411 4.640 -0.002 0.000 0.235 112 D C -0.724 175.651 176.300 0.124 0.000 1.160 112 D CA 0.987 55.037 54.000 0.084 0.000 0.645 112 D CB -0.614 40.219 40.800 0.055 0.000 1.039 112 D HN 0.339 nan 8.370 nan 0.000 0.423 113 M N 0.797 120.520 119.600 0.205 0.000 2.277 113 M HA 0.300 4.779 4.480 -0.002 0.000 0.282 113 M C -0.236 176.288 176.300 0.372 0.000 1.074 113 M CA -0.491 54.964 55.300 0.258 0.000 0.954 113 M CB 1.607 34.401 32.600 0.322 0.000 1.672 113 M HN 0.108 nan 8.290 nan 0.000 0.471 114 T N 1.118 115.761 114.554 0.147 0.000 2.816 114 T HA 0.281 4.630 4.350 -0.002 0.000 0.282 114 T C 0.721 175.103 174.700 -0.530 0.000 0.993 114 T CA -0.515 61.558 62.100 -0.046 0.000 0.994 114 T CB 0.654 69.489 68.868 -0.055 0.000 1.025 114 T HN 0.588 nan 8.240 nan 0.000 0.529 115 F N 1.177 120.340 119.950 -1.311 0.000 2.171 115 F HA 0.088 4.614 4.527 -0.003 0.000 0.300 115 F C 2.272 177.660 175.800 -0.687 0.000 1.090 115 F CA 1.055 58.158 58.000 -1.494 0.000 1.293 115 F CB -0.766 37.620 39.000 -1.023 0.000 1.013 115 F HN 0.643 nan 8.300 nan 0.000 0.486 116 K N -0.021 120.220 120.400 -0.265 0.000 2.097 116 K HA -0.162 4.157 4.320 -0.002 0.000 0.205 116 K C 1.964 178.450 176.600 -0.190 0.000 1.050 116 K CA 1.544 57.685 56.287 -0.243 0.000 0.938 116 K CB -0.161 32.235 32.500 -0.174 0.000 0.718 116 K HN 0.312 nan 8.250 nan 0.000 0.442 117 E N -0.239 119.881 120.200 -0.134 0.000 2.077 117 E HA -0.233 4.115 4.350 -0.002 0.000 0.193 117 E C 1.819 178.369 176.600 -0.082 0.000 0.989 117 E CA 1.228 57.580 56.400 -0.081 0.000 0.800 117 E CB -0.183 29.506 29.700 -0.019 0.000 0.746 117 E HN 0.326 nan 8.360 nan 0.000 0.452 118 Y N 2.009 122.193 120.300 -0.194 0.000 2.114 118 Y HA -0.235 4.314 4.550 -0.002 0.000 0.282 118 Y C 2.179 177.962 175.900 -0.195 0.000 1.165 118 Y CA 2.022 60.045 58.100 -0.127 0.000 1.148 118 Y CB -0.215 38.153 38.460 -0.154 0.000 0.972 118 Y HN 0.077 nan 8.280 nan 0.000 0.504 119 I N -2.188 118.190 120.570 -0.321 0.000 3.001 119 I HA -0.079 4.090 4.170 -0.002 0.000 0.268 119 I C 1.268 177.156 176.117 -0.381 0.000 1.267 119 I CA 1.197 62.113 61.300 -0.640 0.000 1.472 119 I CB -0.242 36.931 38.000 -1.378 0.000 1.089 119 I HN -0.029 nan 8.210 nan 0.000 0.468 120 K N 1.155 121.393 120.400 -0.271 0.000 2.358 120 K HA 0.293 4.612 4.320 -0.002 0.000 0.197 120 K C 0.640 177.158 176.600 -0.136 0.000 1.025 120 K CA 0.072 56.263 56.287 -0.160 0.000 1.104 120 K CB 0.303 32.727 32.500 -0.126 0.000 0.855 120 K HN 0.306 nan 8.250 nan 0.000 0.531 121 S N 1.315 116.898 115.700 -0.195 0.000 2.565 121 S HA 0.128 4.597 4.470 -0.002 0.000 0.274 121 S C 0.828 175.352 174.600 -0.126 0.000 1.309 121 S CA -0.236 57.869 58.200 -0.158 0.000 1.043 121 S CB 0.664 63.748 63.200 -0.193 0.000 0.939 121 S HN 0.368 nan 8.310 nan 0.000 0.504 122 T N 1.498 116.004 114.554 -0.080 0.000 3.215 122 T HA 0.347 4.696 4.350 -0.002 0.000 0.271 122 T C 0.282 174.942 174.700 -0.067 0.000 1.012 122 T CA -0.538 61.526 62.100 -0.060 0.000 0.899 122 T CB -0.192 68.660 68.868 -0.027 0.000 1.089 122 T HN 0.525 nan 8.240 nan 0.000 0.552 123 K N 2.406 122.762 120.400 -0.074 0.000 2.188 123 K HA 0.271 4.590 4.320 -0.002 0.000 0.246 123 K C 0.901 177.440 176.600 -0.101 0.000 1.026 123 K CA -0.022 56.227 56.287 -0.063 0.000 0.871 123 K CB 0.160 32.640 32.500 -0.033 0.000 1.042 123 K HN 0.462 nan 8.250 nan 0.000 0.509 124 T N -1.399 113.099 114.554 -0.093 0.000 2.900 124 T HA 0.059 4.408 4.350 -0.002 0.000 0.307 124 T C -1.983 172.631 174.700 -0.143 0.000 1.065 124 T CA -1.452 60.559 62.100 -0.149 0.000 1.105 124 T CB 0.779 69.585 68.868 -0.103 0.000 0.979 124 T HN 0.236 nan 8.240 nan 0.000 0.544 125 P HA -0.076 nan 4.420 nan 0.000 0.218 125 P C 1.692 178.991 177.300 -0.002 0.000 1.148 125 P CA 0.852 63.888 63.100 -0.107 0.000 0.822 125 P CB 0.041 31.660 31.700 -0.136 0.000 0.784 126 R N 0.469 120.959 120.500 -0.016 0.000 2.070 126 R HA -0.176 4.163 4.340 -0.002 0.000 0.233 126 R C 2.028 178.357 176.300 0.048 0.000 1.137 126 R CA 1.823 57.938 56.100 0.024 0.000 0.945 126 R CB -0.423 29.882 30.300 0.009 0.000 0.845 126 R HN 0.199 nan 8.270 nan 0.000 0.430 127 E N 0.341 120.561 120.200 0.032 0.000 2.077 127 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 127 E C 2.126 178.799 176.600 0.121 0.000 0.989 127 E CA 1.331 57.766 56.400 0.058 0.000 0.800 127 E CB -0.107 29.614 29.700 0.035 0.000 0.746 127 E HN 0.359 nan 8.360 nan 0.000 0.452 128 L N 0.667 121.967 121.223 0.129 0.000 2.093 128 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 128 L C 2.615 179.723 176.870 0.395 0.000 1.085 128 L CA 0.849 55.858 54.840 0.282 0.000 0.755 128 L CB -0.508 41.615 42.059 0.107 0.000 0.904 128 L HN 0.159 nan 8.230 nan 0.000 0.435 129 A N -0.034 122.929 122.820 0.238 0.000 1.883 129 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 129 A C 2.282 179.987 177.584 0.201 0.000 1.186 129 A CA 1.782 53.947 52.037 0.213 0.000 0.624 129 A CB -0.392 18.692 19.000 0.139 0.000 0.822 129 A HN 0.285 nan 8.150 nan 0.000 0.444 130 M N -0.581 119.105 119.600 0.144 0.000 2.175 130 M HA -0.017 4.462 4.480 -0.002 0.000 0.264 130 M C 2.111 178.458 176.300 0.077 0.000 1.063 130 M CA 1.112 56.466 55.300 0.091 0.000 1.119 130 M CB -1.354 31.281 32.600 0.059 0.000 1.377 130 M HN 0.421 nan 8.290 nan 0.000 0.415 131 I N -0.895 119.763 120.570 0.146 0.000 2.202 131 I HA -0.290 3.879 4.170 -0.002 0.000 0.242 131 I C 2.374 178.468 176.117 -0.038 0.000 1.091 131 I CA 1.152 62.519 61.300 0.111 0.000 1.368 131 I CB -0.475 37.707 38.000 0.303 0.000 1.058 131 I HN 0.062 nan 8.210 nan 0.000 0.410 132 F N 1.139 121.053 119.950 -0.060 0.000 2.134 132 F HA -0.240 4.285 4.527 -0.003 0.000 0.299 132 F C 2.238 177.897 175.800 -0.235 0.000 1.097 132 F CA 1.396 59.238 58.000 -0.264 0.000 1.264 132 F CB -0.170 38.735 39.000 -0.159 0.000 1.001 132 F HN -0.040 nan 8.300 nan 0.000 0.479 133 L N 0.908 122.167 121.223 0.060 0.000 1.990 133 L HA -0.154 4.185 4.340 -0.002 0.000 0.213 133 L C 2.347 179.105 176.870 -0.187 0.000 1.072 133 L CA 2.412 57.236 54.840 -0.026 0.000 0.755 133 L CB -1.388 40.687 42.059 0.026 0.000 0.889 133 L HN 0.122 nan 8.230 nan 0.000 0.432 134 A N -1.884 120.809 122.820 -0.212 0.000 1.968 134 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 134 A C 2.267 179.589 177.584 -0.436 0.000 1.169 134 A CA 1.667 53.550 52.037 -0.257 0.000 0.638 134 A CB -0.566 18.323 19.000 -0.184 0.000 0.812 134 A HN 0.569 nan 8.150 nan 0.000 0.446 135 S N -2.627 112.645 115.700 -0.713 0.000 2.441 135 S HA 0.095 4.564 4.470 -0.002 0.000 0.224 135 S C 1.696 175.566 174.600 -1.217 0.000 1.043 135 S CA 0.845 58.348 58.200 -1.162 0.000 0.948 135 S CB -0.327 61.635 63.200 -2.062 0.000 0.810 135 S HN 0.672 nan 8.310 nan 0.000 0.504 136 Y N 1.741 121.262 120.300 -1.297 0.000 2.382 136 Y HA 0.256 4.805 4.550 -0.003 0.000 0.292 136 Y C 2.171 177.668 175.900 -0.670 0.000 1.151 136 Y CA 0.759 58.211 58.100 -1.080 0.000 1.198 136 Y CB 0.109 37.551 38.460 -1.698 0.000 1.195 136 Y HN -0.006 nan 8.280 nan 0.000 0.530 137 E N 0.741 120.755 120.200 -0.310 0.000 2.060 137 E HA -0.023 4.326 4.350 -0.002 0.000 0.189 137 E C 0.145 176.643 176.600 -0.169 0.000 0.974 137 E CA 0.823 57.151 56.400 -0.120 0.000 0.808 137 E CB -0.136 29.559 29.700 -0.009 0.000 0.768 137 E HN 0.350 nan 8.360 nan 0.000 0.453 138 R N 1.419 121.803 120.500 -0.192 0.000 3.188 138 R HA -0.127 4.211 4.340 -0.002 0.000 0.247 138 R C -2.096 174.142 176.300 -0.104 0.000 0.918 138 R CA 0.211 56.212 56.100 -0.164 0.000 0.629 138 R CB -1.914 28.265 30.300 -0.202 0.000 1.087 138 R HN 0.279 nan 8.270 nan 0.000 0.462 139 P HA 0.092 nan 4.420 nan 0.000 0.274 139 P C 0.777 178.054 177.300 -0.038 0.000 1.256 139 P CA 0.275 63.349 63.100 -0.043 0.000 0.795 139 P CB 0.667 32.353 31.700 -0.025 0.000 1.038 140 A N 1.197 124.003 122.820 -0.024 0.000 1.917 140 A HA -0.195 4.124 4.320 -0.002 0.000 0.219 140 A C 1.291 178.862 177.584 -0.021 0.000 1.182 140 A CA 1.684 53.709 52.037 -0.020 0.000 0.633 140 A CB -1.105 17.890 19.000 -0.009 0.000 0.819 140 A HN 0.695 nan 8.150 nan 0.000 0.448 141 N N -0.065 118.624 118.700 -0.018 0.000 2.462 141 N HA 0.245 4.984 4.740 -0.002 0.000 0.242 141 N C -1.991 173.506 175.510 -0.022 0.000 1.010 141 N CA -2.389 50.651 53.050 -0.018 0.000 0.939 141 N CB 1.421 39.901 38.487 -0.012 0.000 1.127 141 N HN 0.087 nan 8.380 nan 0.000 0.509 142 P HA 0.010 nan 4.420 nan 0.000 0.236 142 P C -0.751 176.535 177.300 -0.023 0.000 1.177 142 P CA 0.510 63.591 63.100 -0.032 0.000 0.773 142 P CB 0.170 31.847 31.700 -0.039 0.000 0.878 143 N N 1.285 119.975 118.700 -0.017 0.000 2.868 143 N HA 0.139 4.877 4.740 -0.002 0.000 0.252 143 N C -0.174 175.330 175.510 -0.009 0.000 1.130 143 N CA -0.085 52.958 53.050 -0.013 0.000 1.026 143 N CB -0.000 38.479 38.487 -0.013 0.000 1.335 143 N HN 0.153 nan 8.380 nan 0.000 0.516 144 Q N 1.260 121.057 119.800 -0.005 0.000 2.928 144 Q HA 0.147 4.486 4.340 -0.002 0.000 0.353 144 Q C -1.922 174.082 176.000 0.006 0.000 0.870 144 Q CA -1.463 54.340 55.803 -0.001 0.000 0.963 144 Q CB 1.337 30.076 28.738 0.003 0.000 1.419 144 Q HN 0.410 nan 8.270 nan 0.000 0.396 145 P HA -0.258 nan 4.420 nan 0.000 0.221 145 P C 1.232 178.537 177.300 0.008 0.000 1.145 145 P CA 1.254 64.359 63.100 0.007 0.000 0.795 145 P CB 0.258 31.958 31.700 0.001 0.000 0.775 146 E N 1.627 121.827 120.200 -0.000 0.000 2.171 146 E HA -0.235 4.114 4.350 -0.002 0.000 0.197 146 E C 1.834 178.440 176.600 0.011 0.000 0.997 146 E CA 1.167 57.562 56.400 -0.007 0.000 0.810 146 E CB -0.634 29.055 29.700 -0.020 0.000 0.738 146 E HN 0.259 nan 8.360 nan 0.000 0.467 147 R N 0.225 120.742 120.500 0.029 0.000 2.096 147 R HA -0.057 4.281 4.340 -0.002 0.000 0.235 147 R C 2.625 178.969 176.300 0.073 0.000 1.127 147 R CA 1.297 57.432 56.100 0.058 0.000 0.968 147 R CB -0.475 29.866 30.300 0.067 0.000 0.861 147 R HN 0.399 nan 8.270 nan 0.000 0.440 148 G N 0.925 109.759 108.800 0.056 0.000 2.394 148 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.215 148 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.215 148 G C 0.787 175.715 174.900 0.047 0.000 1.165 148 G CA 0.657 45.791 45.100 0.057 0.000 0.784 148 G HN 0.174 nan 8.290 nan 0.000 0.535 149 D N 0.817 121.233 120.400 0.026 0.000 2.106 149 D HA -0.137 4.502 4.640 -0.002 0.000 0.191 149 D C 2.653 178.963 176.300 0.016 0.000 0.997 149 D CA 1.180 55.188 54.000 0.012 0.000 0.834 149 D CB -0.402 40.389 40.800 -0.014 0.000 0.956 149 D HN 0.392 nan 8.370 nan 0.000 0.448 150 Q N 0.332 120.134 119.800 0.005 0.000 2.135 150 Q HA -0.083 4.255 4.340 -0.002 0.000 0.204 150 Q C 2.225 178.299 176.000 0.123 0.000 0.981 150 Q CA 1.493 57.289 55.803 -0.012 0.000 0.856 150 Q CB -0.163 28.608 28.738 0.055 0.000 0.902 150 Q HN 0.260 nan 8.270 nan 0.000 0.425 151 A N 1.302 124.233 122.820 0.185 0.000 1.877 151 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 151 A C 1.960 179.676 177.584 0.220 0.000 1.186 151 A CA 1.393 53.577 52.037 0.246 0.000 0.620 151 A CB -0.324 18.773 19.000 0.161 0.000 0.822 151 A HN 0.215 nan 8.150 nan 0.000 0.443 152 E N -1.183 119.095 120.200 0.129 0.000 2.077 152 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 152 E C 1.819 178.492 176.600 0.122 0.000 0.989 152 E CA 1.441 57.912 56.400 0.119 0.000 0.800 152 E CB -0.559 29.177 29.700 0.061 0.000 0.746 152 E HN 0.817 nan 8.360 nan 0.000 0.452 153 Y N 0.008 120.243 120.300 -0.108 0.000 2.165 153 Y HA -0.248 4.300 4.550 -0.002 0.000 0.286 153 Y C 1.923 177.654 175.900 -0.281 0.000 1.155 153 Y CA 1.771 59.703 58.100 -0.280 0.000 1.164 153 Y CB -0.505 37.650 38.460 -0.509 0.000 0.978 153 Y HN 0.025 nan 8.280 nan 0.000 0.513 154 W N -1.878 119.559 121.300 0.229 0.000 2.436 154 W HA -0.141 4.518 4.660 -0.001 0.000 0.284 154 W C 2.230 178.798 176.519 0.081 0.000 1.225 154 W CA 0.961 58.385 57.345 0.133 0.000 1.271 154 W CB -0.779 28.778 29.460 0.161 0.000 1.114 154 W HN 0.094 nan 8.180 nan 0.000 0.559 155 Y N 1.535 121.941 120.300 0.177 0.000 2.242 155 Y HA -0.222 4.327 4.550 -0.002 0.000 0.291 155 Y C 2.525 178.440 175.900 0.026 0.000 1.137 155 Y CA 1.932 60.090 58.100 0.096 0.000 1.181 155 Y CB -0.162 38.341 38.460 0.072 0.000 0.989 155 Y HN -0.176 nan 8.280 nan 0.000 0.527 156 K N -0.212 120.209 120.400 0.034 0.000 2.076 156 K HA -0.095 4.224 4.320 -0.002 0.000 0.204 156 K C 1.345 177.849 176.600 -0.160 0.000 1.051 156 K CA 1.427 57.659 56.287 -0.092 0.000 0.949 156 K CB -0.026 32.414 32.500 -0.100 0.000 0.726 156 K HN 0.360 nan 8.250 nan 0.000 0.443 157 N N 0.083 118.665 118.700 -0.196 0.000 2.325 157 N HA 0.070 4.809 4.740 -0.002 0.000 0.182 157 N C 0.160 175.660 175.510 -0.017 0.000 1.088 157 N CA 0.197 53.134 53.050 -0.188 0.000 0.879 157 N CB 0.650 38.864 38.487 -0.454 0.000 0.983 157 N HN 0.093 nan 8.380 nan 0.000 0.471 158 L N 0.488 121.739 121.223 0.048 0.000 2.400 158 L HA 0.329 4.668 4.340 -0.002 0.000 0.264 158 L C 0.558 177.411 176.870 -0.027 0.000 1.061 158 L CA -0.468 54.408 54.840 0.061 0.000 0.799 158 L CB 1.303 43.431 42.059 0.116 0.000 1.240 158 L HN -0.132 nan 8.230 nan 0.000 0.461 159 S N 0.000 115.687 115.700 -0.022 0.000 2.498 159 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 159 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 159 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517