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 3cw2_1_K DATA FIRST_RESID 2 DATA SEQUENCE SSEKEYVEML DRLYSKLPEK GRKEGTQSLP NMIILNIGNT TIIRNFAEYC DATA SEQUENCE DRIRREDKIC MKYLLKELAA PGNVDDKGEL VIQGKFSSQV INTLMERFLK DATA SEQUENCE AYVECSTCKS LDTILKKEKK SWYIVCLA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.620 174.600 0.033 0.000 1.055 2 S CA 0.000 58.214 58.200 0.023 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 S N -0.084 115.642 115.700 0.044 0.000 2.541 3 S HA 0.796 5.266 4.470 -0.000 0.000 0.271 3 S C -0.316 174.320 174.600 0.060 0.000 1.133 3 S CA -0.606 57.633 58.200 0.065 0.000 0.876 3 S CB 2.085 65.347 63.200 0.103 0.000 1.105 3 S HN 0.142 nan 8.310 nan 0.000 0.470 4 E N 1.609 121.847 120.200 0.064 0.000 3.015 4 E HA 0.343 4.693 4.350 -0.000 0.000 0.334 4 E C 1.530 178.193 176.600 0.105 0.000 0.651 4 E CA 0.135 56.559 56.400 0.039 0.000 1.585 4 E CB -0.089 29.627 29.700 0.027 0.000 2.009 4 E HN 0.696 nan 8.360 nan 0.000 0.525 5 K N 0.532 121.005 120.400 0.121 0.000 2.296 5 K HA -0.054 4.266 4.320 -0.000 0.000 0.200 5 K C 1.233 177.968 176.600 0.226 0.000 1.048 5 K CA 1.128 57.534 56.287 0.198 0.000 0.966 5 K CB -0.020 32.546 32.500 0.110 0.000 0.754 5 K HN 0.332 nan 8.250 nan 0.000 0.466 6 E N 0.402 120.693 120.200 0.152 0.000 2.485 6 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 6 E C 0.718 177.382 176.600 0.107 0.000 1.098 6 E CA 0.030 56.486 56.400 0.093 0.000 0.878 6 E CB -0.445 29.291 29.700 0.062 0.000 0.939 6 E HN 0.669 nan 8.360 nan 0.000 0.503 7 Y N -0.989 119.320 120.300 0.015 0.000 2.553 7 Y HA 0.134 4.684 4.550 -0.000 0.000 0.303 7 Y C 1.408 177.324 175.900 0.027 0.000 1.194 7 Y CA -0.194 57.917 58.100 0.019 0.000 1.305 7 Y CB 0.003 38.474 38.460 0.018 0.000 1.045 7 Y HN -0.133 nan 8.280 nan 0.000 0.514 8 V N 1.680 121.327 119.914 -0.446 0.000 2.407 8 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 8 V C 2.067 178.029 176.094 -0.220 0.000 1.055 8 V CA 2.281 64.316 62.300 -0.442 0.000 1.049 8 V CB -0.703 30.979 31.823 -0.235 0.000 0.662 8 V HN 0.577 nan 8.190 nan 0.000 0.455 9 E N 0.367 120.499 120.200 -0.114 0.000 2.409 9 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 9 E C 1.928 178.512 176.600 -0.027 0.000 1.024 9 E CA 1.131 57.502 56.400 -0.049 0.000 0.861 9 E CB -0.505 29.182 29.700 -0.021 0.000 0.788 9 E HN 0.640 nan 8.360 nan 0.000 0.521 10 M N 0.073 119.654 119.600 -0.031 0.000 2.394 10 M HA 0.126 4.606 4.480 -0.000 0.000 0.266 10 M C 1.536 177.836 176.300 0.000 0.000 1.098 10 M CA 0.650 55.958 55.300 0.012 0.000 1.149 10 M CB 0.205 32.852 32.600 0.077 0.000 1.369 10 M HN 0.308 nan 8.290 nan 0.000 0.450 11 L N 0.842 122.025 121.223 -0.068 0.000 2.217 11 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 11 L C 1.361 178.295 176.870 0.106 0.000 1.107 11 L CA 1.829 56.660 54.840 -0.015 0.000 0.783 11 L CB -0.712 41.267 42.059 -0.134 0.000 0.919 11 L HN 0.235 nan 8.230 nan 0.000 0.442 12 D N -0.531 119.901 120.400 0.054 0.000 2.224 12 D HA -0.168 4.472 4.640 -0.000 0.000 0.205 12 D C 2.160 178.505 176.300 0.074 0.000 0.965 12 D CA 0.733 54.788 54.000 0.093 0.000 0.852 12 D CB -0.123 40.689 40.800 0.020 0.000 0.947 12 D HN 0.380 nan 8.370 nan 0.000 0.494 13 R N 0.460 120.979 120.500 0.031 0.000 2.152 13 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 13 R C 2.001 178.297 176.300 -0.008 0.000 1.117 13 R CA 0.719 56.827 56.100 0.013 0.000 0.981 13 R CB -0.180 30.124 30.300 0.007 0.000 0.870 13 R HN 0.143 nan 8.270 nan 0.000 0.451 14 L N -0.257 120.946 121.223 -0.034 0.000 2.127 14 L HA -0.017 4.323 4.340 -0.000 0.000 0.203 14 L C 1.169 177.919 176.870 -0.200 0.000 1.080 14 L CA 1.507 56.258 54.840 -0.148 0.000 0.768 14 L CB -0.247 41.660 42.059 -0.253 0.000 0.924 14 L HN 0.114 nan 8.230 nan 0.000 0.444 15 Y N -0.878 119.410 120.300 -0.019 0.000 2.529 15 Y HA 0.020 4.570 4.550 -0.000 0.000 0.290 15 Y C 2.345 178.235 175.900 -0.017 0.000 1.177 15 Y CA 0.604 58.694 58.100 -0.018 0.000 1.305 15 Y CB -0.250 38.195 38.460 -0.024 0.000 1.047 15 Y HN 0.396 nan 8.280 nan 0.000 0.522 16 S N -1.616 114.135 115.700 0.086 0.000 2.514 16 S HA 0.062 4.532 4.470 -0.000 0.000 0.223 16 S C 1.529 176.140 174.600 0.019 0.000 1.046 16 S CA -0.132 58.098 58.200 0.050 0.000 0.914 16 S CB 0.119 63.342 63.200 0.037 0.000 0.807 16 S HN 0.062 nan 8.310 nan 0.000 0.497 17 K N 0.750 121.148 120.400 -0.003 0.000 2.404 17 K HA 0.436 4.756 4.320 -0.000 0.000 0.194 17 K C 1.393 177.976 176.600 -0.028 0.000 1.023 17 K CA 0.009 56.286 56.287 -0.017 0.000 1.094 17 K CB -0.231 32.252 32.500 -0.027 0.000 0.841 17 K HN 0.336 nan 8.250 nan 0.000 0.523 18 L N 0.731 121.938 121.223 -0.027 0.000 2.131 18 L HA 0.160 4.500 4.340 -0.000 0.000 0.206 18 L C -1.412 175.460 176.870 0.004 0.000 1.087 18 L CA 1.249 56.072 54.840 -0.028 0.000 0.767 18 L CB -0.580 41.461 42.059 -0.030 0.000 0.917 18 L HN 0.009 nan 8.230 nan 0.000 0.441 19 P HA -0.061 nan 4.420 nan 0.000 0.242 19 P C 0.868 178.172 177.300 0.006 0.000 1.197 19 P CA 0.674 63.784 63.100 0.017 0.000 0.765 19 P CB 0.174 31.889 31.700 0.024 0.000 0.936 20 E N 0.746 120.946 120.200 -0.000 0.000 2.489 20 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 20 E C 0.613 177.208 176.600 -0.009 0.000 1.057 20 E CA 0.408 56.806 56.400 -0.005 0.000 0.866 20 E CB -0.150 29.545 29.700 -0.008 0.000 0.916 20 E HN 0.208 nan 8.360 nan 0.000 0.500 21 K N -2.375 118.019 120.400 -0.010 0.000 3.307 21 K HA 0.293 4.613 4.320 -0.000 0.000 0.188 21 K C 0.867 177.460 176.600 -0.010 0.000 1.063 21 K CA -0.076 56.202 56.287 -0.015 0.000 0.949 21 K CB 0.496 32.982 32.500 -0.024 0.000 0.707 21 K HN 0.033 nan 8.250 nan 0.000 0.441 22 G N 1.866 110.664 108.800 -0.003 0.000 2.679 22 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.214 22 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.214 22 G C 0.318 175.218 174.900 -0.001 0.000 1.315 22 G CA -0.019 45.083 45.100 0.003 0.000 0.836 22 G HN 0.285 nan 8.290 nan 0.000 0.580 23 R N 0.608 121.107 120.500 -0.002 0.000 2.666 23 R HA 0.374 4.714 4.340 -0.000 0.000 0.275 23 R C 0.195 176.489 176.300 -0.010 0.000 1.266 23 R CA -0.439 55.658 56.100 -0.005 0.000 1.401 23 R CB 1.211 31.510 30.300 -0.001 0.000 1.145 23 R HN 0.151 nan 8.270 nan 0.000 0.581 24 K N 1.242 121.633 120.400 -0.016 0.000 2.446 24 K HA 0.090 4.410 4.320 -0.000 0.000 0.238 24 K C -0.036 176.543 176.600 -0.035 0.000 1.193 24 K CA 0.413 56.685 56.287 -0.024 0.000 0.782 24 K CB 0.228 32.714 32.500 -0.024 0.000 1.506 24 K HN 0.411 nan 8.250 nan 0.000 0.417 25 E N 1.637 121.813 120.200 -0.039 0.000 2.161 25 E HA 0.348 4.698 4.350 -0.000 0.000 0.263 25 E C 0.392 176.966 176.600 -0.044 0.000 1.185 25 E CA -0.095 56.274 56.400 -0.051 0.000 0.938 25 E CB 0.167 29.839 29.700 -0.046 0.000 1.023 25 E HN 0.440 nan 8.360 nan 0.000 0.433 26 G N 2.373 111.140 108.800 -0.055 0.000 2.344 26 G HA2 0.091 4.051 3.960 -0.000 0.000 0.282 26 G HA3 0.091 4.051 3.960 -0.000 0.000 0.282 26 G C -1.076 173.802 174.900 -0.036 0.000 1.281 26 G CA -0.849 44.227 45.100 -0.039 0.000 0.877 26 G HN 0.283 nan 8.290 nan 0.000 0.494 27 T N 1.181 115.727 114.554 -0.014 0.000 2.797 27 T HA 0.700 5.050 4.350 -0.000 0.000 0.279 27 T C 0.013 174.717 174.700 0.006 0.000 0.991 27 T CA -0.297 61.804 62.100 0.002 0.000 0.979 27 T CB 1.851 70.727 68.868 0.013 0.000 0.943 27 T HN 0.619 nan 8.240 nan 0.000 0.444 28 Q N 0.697 120.505 119.800 0.014 0.000 3.331 28 Q HA 0.463 4.803 4.340 -0.000 0.000 0.279 28 Q C 0.009 176.021 176.000 0.020 0.000 1.025 28 Q CA -1.107 54.704 55.803 0.013 0.000 0.743 28 Q CB 0.450 29.194 28.738 0.011 0.000 2.725 28 Q HN 0.469 nan 8.270 nan 0.000 0.380 29 S N 1.267 116.978 115.700 0.018 0.000 3.064 29 S HA 0.095 4.565 4.470 -0.000 0.000 0.291 29 S C -0.586 174.023 174.600 0.014 0.000 0.958 29 S CA 0.383 58.592 58.200 0.014 0.000 1.775 29 S CB -1.264 61.944 63.200 0.013 0.000 1.466 29 S HN 0.394 nan 8.310 nan 0.000 0.636 30 L N 2.677 123.905 121.223 0.009 0.000 1.997 30 L HA -0.089 4.251 4.340 -0.000 0.000 0.543 30 L C -2.401 174.465 176.870 -0.007 0.000 1.001 30 L CA -0.050 54.790 54.840 0.001 0.000 1.210 30 L CB -0.542 41.516 42.059 -0.000 0.000 1.886 30 L HN 0.360 nan 8.230 nan 0.000 0.996 31 P HA 0.190 nan 4.420 nan 0.000 0.201 31 P C -0.356 176.876 177.300 -0.112 0.000 1.153 31 P CA 0.342 63.415 63.100 -0.046 0.000 0.894 31 P CB 0.296 31.980 31.700 -0.027 0.000 0.736 32 N N 0.677 119.320 118.700 -0.095 0.000 2.442 32 N HA 0.102 4.842 4.740 -0.000 0.000 0.265 32 N C 0.475 175.925 175.510 -0.101 0.000 1.138 32 N CA -0.052 52.924 53.050 -0.122 0.000 0.956 32 N CB 0.294 38.740 38.487 -0.067 0.000 1.067 32 N HN 0.026 nan 8.380 nan 0.000 0.474 33 M N 2.880 122.396 119.600 -0.139 0.000 2.475 33 M HA 0.229 4.709 4.480 -0.000 0.000 0.283 33 M C -0.262 176.018 176.300 -0.034 0.000 1.165 33 M CA -0.027 55.224 55.300 -0.081 0.000 0.976 33 M CB -0.282 32.260 32.600 -0.097 0.000 1.428 33 M HN 0.421 nan 8.290 nan 0.000 0.495 34 I N 1.688 122.243 120.570 -0.025 0.000 2.441 34 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 34 I C 0.253 176.383 176.117 0.022 0.000 1.049 34 I CA -0.185 61.129 61.300 0.023 0.000 1.381 34 I CB 0.694 38.717 38.000 0.038 0.000 1.409 34 I HN 0.061 nan 8.210 nan 0.000 0.523 35 I N 5.367 125.956 120.570 0.031 0.000 2.947 35 I HA 0.264 4.434 4.170 -0.000 0.000 0.314 35 I C -0.216 175.916 176.117 0.025 0.000 1.028 35 I CA -1.072 60.242 61.300 0.023 0.000 1.077 35 I CB 1.611 39.623 38.000 0.021 0.000 1.274 35 I HN 0.327 nan 8.210 nan 0.000 0.485 36 L N 3.551 124.785 121.223 0.018 0.000 2.385 36 L HA 0.290 4.630 4.340 -0.000 0.000 0.285 36 L C -1.060 175.818 176.870 0.014 0.000 1.125 36 L CA 0.495 55.344 54.840 0.015 0.000 0.890 36 L CB -1.115 40.950 42.059 0.009 0.000 1.251 36 L HN 0.621 nan 8.230 nan 0.000 0.445 37 N N 5.083 123.792 118.700 0.016 0.000 2.296 37 N HA 0.536 5.276 4.740 -0.000 0.000 0.294 37 N C -0.681 174.834 175.510 0.009 0.000 1.033 37 N CA -0.343 52.715 53.050 0.013 0.000 0.839 37 N CB 2.091 40.587 38.487 0.015 0.000 1.395 37 N HN 0.362 nan 8.380 nan 0.000 0.479 38 I N 1.317 121.889 120.570 0.004 0.000 2.796 38 I HA 0.379 4.549 4.170 -0.000 0.000 0.279 38 I C 0.805 176.921 176.117 -0.002 0.000 1.289 38 I CA -0.454 60.845 61.300 -0.001 0.000 1.021 38 I CB 0.977 38.973 38.000 -0.006 0.000 1.414 38 I HN 0.606 nan 8.210 nan 0.000 0.562 39 G N 2.342 111.141 108.800 -0.000 0.000 3.380 39 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.188 39 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.188 39 G C 0.831 175.730 174.900 -0.003 0.000 1.892 39 G CA 0.173 45.272 45.100 -0.001 0.000 0.912 39 G HN 0.485 nan 8.290 nan 0.000 0.609 40 N N -0.930 117.769 118.700 -0.002 0.000 2.080 40 N HA -0.065 4.675 4.740 -0.000 0.000 0.189 40 N C 1.616 177.124 175.510 -0.002 0.000 1.036 40 N CA 1.862 54.910 53.050 -0.003 0.000 0.846 40 N CB 0.213 38.699 38.487 -0.002 0.000 1.015 40 N HN 0.398 nan 8.380 nan 0.000 0.423 41 T N -1.867 112.688 114.554 0.001 0.000 3.257 41 T HA 0.205 4.555 4.350 -0.000 0.000 0.176 41 T C -0.175 174.532 174.700 0.012 0.000 0.892 41 T CA 0.073 62.177 62.100 0.007 0.000 1.147 41 T CB 0.663 69.540 68.868 0.015 0.000 1.840 41 T HN 0.253 nan 8.240 nan 0.000 0.375 42 T N 0.601 115.166 114.554 0.018 0.000 3.401 42 T HA 0.472 4.822 4.350 -0.000 0.000 0.405 42 T C -2.329 172.378 174.700 0.012 0.000 1.688 42 T CA -0.611 61.502 62.100 0.022 0.000 1.143 42 T CB 0.239 69.134 68.868 0.044 0.000 1.526 42 T HN 0.329 nan 8.240 nan 0.000 0.472 43 I N 5.231 125.803 120.570 0.004 0.000 2.534 43 I HA 0.479 4.649 4.170 -0.000 0.000 0.288 43 I C -0.034 176.085 176.117 0.004 0.000 1.077 43 I CA -1.111 60.179 61.300 -0.016 0.000 1.051 43 I CB 2.060 40.048 38.000 -0.020 0.000 1.234 43 I HN 0.573 nan 8.210 nan 0.000 0.425 44 I N 5.328 125.902 120.570 0.006 0.000 2.496 44 I HA 0.203 4.373 4.170 -0.000 0.000 0.285 44 I C 1.392 177.552 176.117 0.070 0.000 1.080 44 I CA -0.138 61.199 61.300 0.061 0.000 1.404 44 I CB 0.632 38.721 38.000 0.147 0.000 1.403 44 I HN 0.624 nan 8.210 nan 0.000 0.539 45 R N 3.419 123.955 120.500 0.060 0.000 2.236 45 R HA -0.004 4.336 4.340 -0.000 0.000 0.208 45 R C 0.610 176.952 176.300 0.071 0.000 1.036 45 R CA 0.641 56.773 56.100 0.053 0.000 1.001 45 R CB -0.120 30.201 30.300 0.035 0.000 0.896 45 R HN 0.626 nan 8.270 nan 0.000 0.464 46 N N -0.301 118.455 118.700 0.093 0.000 2.762 46 N HA 0.058 4.798 4.740 -0.000 0.000 0.252 46 N C -0.965 174.630 175.510 0.142 0.000 1.269 46 N CA -0.079 53.024 53.050 0.089 0.000 0.799 46 N CB 0.481 38.994 38.487 0.042 0.000 1.173 46 N HN -0.002 nan 8.380 nan 0.000 0.516 47 F N 1.678 121.635 119.950 0.012 0.000 2.784 47 F HA 0.440 4.967 4.527 -0.000 0.000 0.323 47 F C 1.200 177.019 175.800 0.032 0.000 1.085 47 F CA -0.014 57.999 58.000 0.023 0.000 1.196 47 F CB 0.767 39.771 39.000 0.007 0.000 1.053 47 F HN 0.381 nan 8.300 nan 0.000 0.578 48 A N 0.029 122.940 122.820 0.151 0.000 2.797 48 A HA 0.370 4.690 4.320 -0.000 0.000 0.287 48 A C 0.929 178.523 177.584 0.017 0.000 1.369 48 A CA 0.141 52.225 52.037 0.080 0.000 0.968 48 A CB -0.489 18.562 19.000 0.086 0.000 1.069 48 A HN 0.491 nan 8.150 nan 0.000 0.571 49 E N -2.481 117.713 120.200 -0.011 0.000 2.608 49 E HA 0.015 4.365 4.350 -0.000 0.000 0.204 49 E C 0.815 177.391 176.600 -0.040 0.000 0.884 49 E CA 0.091 56.480 56.400 -0.020 0.000 1.533 49 E CB 0.023 29.726 29.700 0.004 0.000 1.559 49 E HN 0.616 nan 8.360 nan 0.000 0.864 50 Y N 1.763 121.936 120.300 -0.212 0.000 2.561 50 Y HA -0.116 4.434 4.550 -0.000 0.000 0.291 50 Y C 2.201 177.911 175.900 -0.316 0.000 1.141 50 Y CA 0.911 58.844 58.100 -0.278 0.000 1.303 50 Y CB -0.288 37.941 38.460 -0.385 0.000 1.015 50 Y HN 0.248 nan 8.280 nan 0.000 0.547 51 C N -0.902 118.192 119.300 -0.343 0.000 2.432 51 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 51 C C 2.010 176.820 174.990 -0.299 0.000 1.249 51 C CA 1.340 60.158 59.018 -0.334 0.000 1.725 51 C CB -0.912 26.740 27.740 -0.148 0.000 2.028 51 C HN 0.423 nan 8.230 nan 0.000 0.477 52 D N 0.102 120.377 120.400 -0.209 0.000 2.348 52 D HA 0.037 4.677 4.640 -0.000 0.000 0.211 52 D C 2.055 178.247 176.300 -0.179 0.000 0.998 52 D CA 0.519 54.423 54.000 -0.159 0.000 0.873 52 D CB -0.553 40.192 40.800 -0.092 0.000 0.925 52 D HN 0.576 nan 8.370 nan 0.000 0.524 53 R N 0.930 121.284 120.500 -0.243 0.000 2.423 53 R HA 0.144 4.484 4.340 -0.000 0.000 0.248 53 R C 1.143 177.227 176.300 -0.361 0.000 1.019 53 R CA 0.231 56.201 56.100 -0.216 0.000 1.119 53 R CB -0.189 30.044 30.300 -0.110 0.000 1.176 53 R HN 0.265 nan 8.270 nan 0.000 0.526 54 I N -4.476 115.826 120.570 -0.447 0.000 3.739 54 I HA 0.379 4.549 4.170 -0.000 0.000 0.272 54 I C 1.338 177.336 176.117 -0.198 0.000 1.167 54 I CA -0.365 60.705 61.300 -0.382 0.000 1.386 54 I CB 0.220 37.854 38.000 -0.611 0.000 1.490 54 I HN -0.011 nan 8.210 nan 0.000 0.452 55 R N 0.610 120.995 120.500 -0.192 0.000 5.143 55 R HA 0.382 4.722 4.340 -0.000 0.000 0.092 55 R C 0.664 176.905 176.300 -0.098 0.000 0.729 55 R CA 0.143 56.177 56.100 -0.110 0.000 0.681 55 R CB 0.300 30.551 30.300 -0.083 0.000 0.936 55 R HN 0.117 nan 8.270 nan 0.000 0.369 56 R N -0.562 119.883 120.500 -0.091 0.000 3.066 56 R HA 0.281 4.621 4.340 -0.000 0.000 0.143 56 R C 0.708 176.968 176.300 -0.066 0.000 1.187 56 R CA 0.225 56.285 56.100 -0.066 0.000 0.722 56 R CB 0.136 30.409 30.300 -0.045 0.000 1.366 56 R HN 0.166 nan 8.270 nan 0.000 0.421 57 E N 0.905 121.082 120.200 -0.039 0.000 2.047 57 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 57 E C -0.534 176.061 176.600 -0.009 0.000 0.987 57 E CA 1.845 58.234 56.400 -0.019 0.000 0.799 57 E CB -0.024 29.674 29.700 -0.004 0.000 0.752 57 E HN 0.532 nan 8.360 nan 0.000 0.449 58 D N -0.446 119.948 120.400 -0.010 0.000 2.723 58 D HA -0.195 4.445 4.640 -0.000 0.000 0.236 58 D C 0.422 176.772 176.300 0.082 0.000 1.138 58 D CA 0.876 54.888 54.000 0.019 0.000 0.676 58 D CB -1.011 39.778 40.800 -0.018 0.000 1.069 58 D HN 0.406 nan 8.370 nan 0.000 0.430 59 K N -0.215 120.223 120.400 0.063 0.000 2.103 59 K HA 0.039 4.359 4.320 -0.000 0.000 0.204 59 K C 1.688 178.354 176.600 0.110 0.000 1.052 59 K CA 0.720 57.063 56.287 0.093 0.000 0.945 59 K CB 0.225 32.759 32.500 0.057 0.000 0.722 59 K HN 0.350 nan 8.250 nan 0.000 0.443 60 I N 0.337 120.909 120.570 0.004 0.000 3.771 60 I HA -0.019 4.151 4.170 -0.000 0.000 0.327 60 I C 0.876 176.964 176.117 -0.048 0.000 1.435 60 I CA -0.265 60.930 61.300 -0.175 0.000 1.259 60 I CB -0.170 37.601 38.000 -0.381 0.000 1.292 60 I HN 0.227 nan 8.210 nan 0.000 0.429 61 C N -0.226 119.188 119.300 0.189 0.000 3.227 61 C HA 0.128 4.588 4.460 -0.000 0.000 0.291 61 C C 2.240 177.527 174.990 0.495 0.000 2.322 61 C CA 0.140 59.324 59.018 0.276 0.000 1.499 61 C CB -0.285 27.581 27.740 0.210 0.000 1.621 61 C HN 0.455 nan 8.230 nan 0.000 0.665 62 M N 1.403 121.268 119.600 0.442 0.000 2.066 62 M HA -0.109 4.371 4.480 -0.000 0.000 0.259 62 M C 2.156 178.713 176.300 0.427 0.000 1.074 62 M CA 1.970 57.542 55.300 0.453 0.000 1.114 62 M CB -0.615 32.196 32.600 0.351 0.000 1.306 62 M HN 0.358 nan 8.290 nan 0.000 0.411 63 K N -0.357 120.234 120.400 0.318 0.000 2.155 63 K HA -0.149 4.171 4.320 -0.000 0.000 0.203 63 K C 1.913 178.606 176.600 0.156 0.000 1.052 63 K CA 1.232 57.614 56.287 0.158 0.000 0.948 63 K CB -0.303 32.254 32.500 0.095 0.000 0.728 63 K HN 0.296 nan 8.250 nan 0.000 0.448 64 Y N 1.612 121.965 120.300 0.087 0.000 2.114 64 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 64 Y C 2.001 177.924 175.900 0.038 0.000 1.143 64 Y CA 1.752 59.882 58.100 0.050 0.000 1.135 64 Y CB -0.253 38.234 38.460 0.045 0.000 0.980 64 Y HN -0.055 nan 8.280 nan 0.000 0.499 65 L N -0.431 120.865 121.223 0.122 0.000 2.131 65 L HA -0.077 4.262 4.340 -0.000 0.000 0.206 65 L C 0.650 177.507 176.870 -0.022 0.000 1.087 65 L CA 0.458 55.295 54.840 -0.004 0.000 0.767 65 L CB -0.361 41.710 42.059 0.019 0.000 0.917 65 L HN 0.060 nan 8.230 nan 0.000 0.441 66 L N 2.173 123.424 121.223 0.047 0.000 2.387 66 L HA 0.176 4.516 4.340 -0.000 0.000 0.267 66 L C -0.263 176.528 176.870 -0.132 0.000 1.197 66 L CA 0.053 54.853 54.840 -0.066 0.000 1.070 66 L CB -0.364 41.673 42.059 -0.037 0.000 1.349 66 L HN 0.201 nan 8.230 nan 0.000 0.422 67 K N 0.017 120.339 120.400 -0.131 0.000 2.592 67 K HA 0.338 4.658 4.320 -0.000 0.000 0.259 67 K C -0.696 175.864 176.600 -0.067 0.000 0.937 67 K CA -0.699 55.529 56.287 -0.098 0.000 0.874 67 K CB 1.458 33.902 32.500 -0.093 0.000 1.339 67 K HN -0.129 nan 8.250 nan 0.000 0.425 68 E N 1.567 121.759 120.200 -0.013 0.000 2.075 68 E HA 0.233 4.583 4.350 -0.000 0.000 0.193 68 E C 0.704 177.304 176.600 0.001 0.000 0.950 68 E CA 1.019 57.432 56.400 0.022 0.000 0.859 68 E CB 0.153 29.909 29.700 0.095 0.000 0.846 68 E HN 0.556 nan 8.360 nan 0.000 0.467 69 L N -1.352 119.875 121.223 0.006 0.000 3.635 69 L HA 0.590 4.930 4.340 -0.000 0.000 0.185 69 L C -0.551 176.315 176.870 -0.007 0.000 1.293 69 L CA 0.334 55.175 54.840 0.000 0.000 1.200 69 L CB -0.014 42.051 42.059 0.010 0.000 1.655 69 L HN -0.035 nan 8.230 nan 0.000 0.762 70 A N 0.686 123.506 122.820 -0.001 0.000 2.801 70 A HA 0.786 5.106 4.320 -0.000 0.000 0.344 70 A C -0.445 177.138 177.584 -0.002 0.000 1.322 70 A CA 0.013 52.048 52.037 -0.003 0.000 0.913 70 A CB -0.569 18.431 19.000 -0.000 0.000 1.140 70 A HN 0.445 nan 8.150 nan 0.000 0.487 71 A N 3.558 126.374 122.820 -0.007 0.000 2.260 71 A HA 0.704 5.024 4.320 -0.000 0.000 0.312 71 A C -2.690 174.887 177.584 -0.011 0.000 1.321 71 A CA -1.268 50.764 52.037 -0.008 0.000 0.928 71 A CB -0.003 18.988 19.000 -0.016 0.000 1.158 71 A HN 0.480 nan 8.150 nan 0.000 0.542 72 P HA 0.585 nan 4.420 nan 0.000 0.279 72 P C 0.279 177.569 177.300 -0.017 0.000 1.252 72 P CA 0.656 63.751 63.100 -0.009 0.000 0.811 72 P CB 1.238 32.934 31.700 -0.005 0.000 1.035 73 G N 1.300 110.092 108.800 -0.014 0.000 3.190 73 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.686 73 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.686 73 G C -0.248 174.632 174.900 -0.033 0.000 1.033 73 G CA -0.548 44.539 45.100 -0.021 0.000 0.797 73 G HN 0.723 nan 8.290 nan 0.000 0.567 74 N N -0.587 118.101 118.700 -0.021 0.000 2.996 74 N HA 0.653 5.393 4.740 -0.000 0.000 0.312 74 N C -0.008 175.482 175.510 -0.032 0.000 1.362 74 N CA 0.091 53.128 53.050 -0.021 0.000 0.714 74 N CB 0.358 38.854 38.487 0.014 0.000 1.171 74 N HN 0.934 nan 8.380 nan 0.000 0.478 75 V N 0.786 120.704 119.914 0.006 0.000 2.276 75 V HA 0.286 4.406 4.120 -0.000 0.000 0.268 75 V C -0.628 175.488 176.094 0.037 0.000 1.032 75 V CA -0.366 61.950 62.300 0.027 0.000 0.810 75 V CB 0.413 32.297 31.823 0.102 0.000 1.060 75 V HN 0.469 nan 8.190 nan 0.000 0.446 76 D N 0.733 121.146 120.400 0.021 0.000 2.379 76 D HA 0.072 4.712 4.640 -0.000 0.000 0.218 76 D C 0.974 177.287 176.300 0.023 0.000 1.006 76 D CA 0.692 54.705 54.000 0.021 0.000 0.893 76 D CB 0.682 41.490 40.800 0.013 0.000 1.019 76 D HN 0.479 nan 8.370 nan 0.000 0.503 77 D N 0.036 120.449 120.400 0.021 0.000 2.736 77 D HA 0.177 4.817 4.640 -0.000 0.000 0.251 77 D C 0.262 176.584 176.300 0.036 0.000 1.348 77 D CA 0.251 54.264 54.000 0.023 0.000 1.160 77 D CB 0.210 41.019 40.800 0.014 0.000 0.928 77 D HN 0.077 nan 8.370 nan 0.000 0.228 78 K N -0.355 120.065 120.400 0.033 0.000 2.422 78 K HA 0.578 4.898 4.320 -0.000 0.000 0.251 78 K C 0.391 177.009 176.600 0.029 0.000 0.933 78 K CA -0.699 55.621 56.287 0.055 0.000 0.798 78 K CB 2.586 35.117 32.500 0.052 0.000 1.238 78 K HN 0.327 nan 8.250 nan 0.000 0.428 79 G N 1.643 110.471 108.800 0.048 0.000 2.645 79 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 79 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 79 G C -0.495 174.274 174.900 -0.219 0.000 1.322 79 G CA 0.532 45.565 45.100 -0.111 0.000 0.898 79 G HN 1.159 nan 8.290 nan 0.000 0.573 80 E N -2.692 117.343 120.200 -0.275 0.000 2.166 80 E HA 0.583 4.933 4.350 -0.000 0.000 0.223 80 E C 0.489 177.001 176.600 -0.147 0.000 1.174 80 E CA -0.563 55.705 56.400 -0.221 0.000 0.901 80 E CB 0.231 29.737 29.700 -0.323 0.000 1.893 80 E HN 1.536 nan 8.360 nan 0.000 0.487 81 L N 0.775 121.928 121.223 -0.117 0.000 3.678 81 L HA -0.230 4.110 4.340 -0.000 0.000 0.425 81 L C 1.309 178.158 176.870 -0.035 0.000 1.240 81 L CA 0.425 55.227 54.840 -0.063 0.000 0.876 81 L CB -1.558 40.473 42.059 -0.047 0.000 1.766 81 L HN 0.559 nan 8.230 nan 0.000 0.917 82 V N 0.292 120.185 119.914 -0.035 0.000 2.287 82 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 82 V C 1.152 177.239 176.094 -0.012 0.000 1.053 82 V CA 2.333 64.619 62.300 -0.023 0.000 1.027 82 V CB 0.120 31.932 31.823 -0.019 0.000 0.646 82 V HN 0.377 nan 8.190 nan 0.000 0.447 83 I N -0.113 120.451 120.570 -0.009 0.000 2.466 83 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 83 I C 0.207 176.325 176.117 0.001 0.000 1.026 83 I CA -0.291 61.007 61.300 -0.003 0.000 1.078 83 I CB 1.708 39.706 38.000 -0.003 0.000 1.249 83 I HN 0.311 nan 8.210 nan 0.000 0.429 84 Q N 4.049 123.853 119.800 0.006 0.000 2.504 84 Q HA -0.148 4.192 4.340 -0.000 0.000 0.269 84 Q C 0.897 176.910 176.000 0.021 0.000 0.970 84 Q CA 1.074 56.883 55.803 0.010 0.000 1.064 84 Q CB -1.640 27.101 28.738 0.006 0.000 1.355 84 Q HN 1.025 nan 8.270 nan 0.000 0.557 85 G N 0.971 109.790 108.800 0.031 0.000 2.537 85 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 85 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 85 G C 0.638 175.591 174.900 0.088 0.000 1.111 85 G CA 0.679 45.808 45.100 0.049 0.000 0.748 85 G HN 0.387 nan 8.290 nan 0.000 0.564 86 K N -2.204 118.242 120.400 0.076 0.000 3.020 86 K HA -0.219 4.101 4.320 -0.000 0.000 0.266 86 K C -0.156 176.555 176.600 0.184 0.000 1.067 86 K CA 0.906 57.247 56.287 0.090 0.000 0.780 86 K CB -1.726 30.820 32.500 0.078 0.000 1.220 86 K HN 0.523 nan 8.250 nan 0.000 0.483 87 F N -0.061 119.878 119.950 -0.019 0.000 2.514 87 F HA 0.117 4.644 4.527 -0.000 0.000 0.374 87 F C -0.057 175.733 175.800 -0.017 0.000 1.532 87 F CA -0.406 57.585 58.000 -0.016 0.000 1.082 87 F CB 0.682 39.673 39.000 -0.016 0.000 1.610 87 F HN -0.112 nan 8.300 nan 0.000 0.531 88 S N 1.967 117.649 115.700 -0.031 0.000 2.411 88 S HA 0.664 5.134 4.470 -0.000 0.000 0.304 88 S C -0.074 174.466 174.600 -0.099 0.000 1.098 88 S CA 0.576 58.758 58.200 -0.030 0.000 1.068 88 S CB -0.121 63.066 63.200 -0.022 0.000 1.032 88 S HN 0.597 nan 8.310 nan 0.000 0.511 89 S N 3.599 119.253 115.700 -0.077 0.000 2.800 89 S HA 0.427 4.897 4.470 -0.000 0.000 0.293 89 S C -0.496 174.088 174.600 -0.028 0.000 1.209 89 S CA -0.760 57.381 58.200 -0.099 0.000 0.884 89 S CB 0.934 63.997 63.200 -0.229 0.000 1.244 89 S HN 0.692 nan 8.310 nan 0.000 0.540 90 Q N -0.226 119.558 119.800 -0.027 0.000 2.112 90 Q HA 0.409 4.749 4.340 -0.000 0.000 0.222 90 Q C -0.868 175.143 176.000 0.018 0.000 0.798 90 Q CA -0.418 55.388 55.803 0.005 0.000 1.060 90 Q CB 0.310 29.046 28.738 -0.004 0.000 1.184 90 Q HN 0.403 nan 8.270 nan 0.000 0.475 91 V N 2.831 122.760 119.914 0.024 0.000 2.416 91 V HA -0.035 4.085 4.120 -0.000 0.000 0.260 91 V C 1.393 177.538 176.094 0.086 0.000 1.018 91 V CA 0.537 62.868 62.300 0.052 0.000 1.120 91 V CB -0.622 31.243 31.823 0.070 0.000 1.081 91 V HN 0.490 nan 8.190 nan 0.000 0.474 92 I N 2.365 122.966 120.570 0.051 0.000 2.916 92 I HA -0.051 4.119 4.170 -0.000 0.000 0.267 92 I C 1.199 177.340 176.117 0.039 0.000 1.263 92 I CA 0.801 62.125 61.300 0.041 0.000 1.471 92 I CB -0.224 37.788 38.000 0.021 0.000 1.089 92 I HN 0.586 nan 8.210 nan 0.000 0.468 93 N N 0.586 119.319 118.700 0.054 0.000 2.936 93 N HA 0.181 4.921 4.740 -0.000 0.000 0.243 93 N C 0.051 175.618 175.510 0.094 0.000 1.149 93 N CA 0.090 53.172 53.050 0.053 0.000 0.914 93 N CB 0.613 39.125 38.487 0.042 0.000 1.179 93 N HN -0.101 nan 8.380 nan 0.000 0.502 94 T N 0.875 115.487 114.554 0.096 0.000 3.098 94 T HA 0.067 4.417 4.350 -0.000 0.000 0.256 94 T C 0.911 175.649 174.700 0.064 0.000 0.921 94 T CA -0.113 62.062 62.100 0.125 0.000 0.916 94 T CB 0.179 69.167 68.868 0.199 0.000 1.246 94 T HN 0.211 nan 8.240 nan 0.000 0.511 95 L N 1.663 122.894 121.223 0.013 0.000 2.660 95 L HA 0.465 4.805 4.340 -0.000 0.000 0.238 95 L C 1.359 178.218 176.870 -0.019 0.000 1.161 95 L CA 0.751 55.562 54.840 -0.049 0.000 0.937 95 L CB -0.539 41.395 42.059 -0.209 0.000 1.122 95 L HN 0.240 nan 8.230 nan 0.000 0.435 96 M N -2.722 116.911 119.600 0.055 0.000 2.669 96 M HA 0.120 4.600 4.480 -0.000 0.000 0.248 96 M C 1.611 177.990 176.300 0.132 0.000 1.382 96 M CA 0.417 55.767 55.300 0.083 0.000 1.158 96 M CB 0.294 32.922 32.600 0.046 0.000 1.371 96 M HN 0.070 nan 8.290 nan 0.000 0.540 97 E N 0.431 120.703 120.200 0.120 0.000 2.166 97 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 97 E C 1.777 178.450 176.600 0.121 0.000 0.967 97 E CA 0.674 57.138 56.400 0.107 0.000 0.840 97 E CB 0.172 29.922 29.700 0.083 0.000 0.795 97 E HN 0.264 nan 8.360 nan 0.000 0.470 98 R N -0.689 119.903 120.500 0.153 0.000 2.189 98 R HA -0.018 4.322 4.340 -0.000 0.000 0.223 98 R C 0.629 177.020 176.300 0.152 0.000 1.092 98 R CA 0.719 56.904 56.100 0.142 0.000 0.989 98 R CB -0.251 30.149 30.300 0.166 0.000 0.876 98 R HN -0.019 nan 8.270 nan 0.000 0.457 99 F N -0.689 119.307 119.950 0.076 0.000 2.963 99 F HA 0.252 4.779 4.527 -0.000 0.000 0.321 99 F C 0.623 176.530 175.800 0.178 0.000 1.234 99 F CA -0.441 57.637 58.000 0.129 0.000 1.296 99 F CB 0.743 39.826 39.000 0.139 0.000 0.981 99 F HN -0.042 nan 8.300 nan 0.000 0.507 100 L N -0.396 120.944 121.223 0.195 0.000 2.554 100 L HA 0.216 4.556 4.340 -0.000 0.000 0.225 100 L C 1.393 178.311 176.870 0.080 0.000 1.104 100 L CA 1.253 56.175 54.840 0.137 0.000 0.866 100 L CB -0.324 41.788 42.059 0.088 0.000 1.047 100 L HN 0.020 nan 8.230 nan 0.000 0.468 101 K N -1.056 119.374 120.400 0.049 0.000 2.550 101 K HA 0.400 4.720 4.320 -0.000 0.000 0.225 101 K C 0.841 177.445 176.600 0.006 0.000 1.361 101 K CA 0.400 56.695 56.287 0.013 0.000 0.801 101 K CB -0.116 32.373 32.500 -0.018 0.000 1.698 101 K HN -0.013 nan 8.250 nan 0.000 0.411 102 A N 2.934 125.707 122.820 -0.078 0.000 3.227 102 A HA -0.068 4.251 4.320 -0.000 0.000 0.283 102 A C -0.166 177.295 177.584 -0.205 0.000 2.055 102 A CA 0.483 52.411 52.037 -0.182 0.000 1.475 102 A CB -1.537 17.263 19.000 -0.333 0.000 0.905 102 A HN 0.278 nan 8.150 nan 0.000 0.593 103 Y N 1.102 121.378 120.300 -0.039 0.000 2.360 103 Y HA 0.045 4.595 4.550 -0.000 0.000 0.433 103 Y C 1.940 177.905 175.900 0.107 0.000 1.305 103 Y CA 0.952 59.149 58.100 0.163 0.000 1.980 103 Y CB 0.192 38.731 38.460 0.132 0.000 1.700 103 Y HN 0.257 nan 8.280 nan 0.000 0.700 104 V N 0.106 120.063 119.914 0.071 0.000 2.255 104 V HA -0.169 3.951 4.120 -0.000 0.000 0.243 104 V C 0.881 177.081 176.094 0.178 0.000 1.038 104 V CA 2.364 64.717 62.300 0.089 0.000 1.008 104 V CB -0.674 31.152 31.823 0.006 0.000 0.645 104 V HN 0.830 nan 8.190 nan 0.000 0.449 105 E N -2.013 118.387 120.200 0.334 0.000 2.948 105 E HA 0.207 4.557 4.350 -0.000 0.000 0.186 105 E C -0.338 176.340 176.600 0.130 0.000 0.951 105 E CA -0.223 56.290 56.400 0.188 0.000 1.308 105 E CB 0.331 30.123 29.700 0.154 0.000 1.037 105 E HN 0.333 nan 8.360 nan 0.000 0.469 106 C N 0.492 119.855 119.300 0.105 0.000 2.346 106 C HA 0.695 5.155 4.460 -0.000 0.000 0.326 106 C C 0.656 175.612 174.990 -0.056 0.000 1.224 106 C CA -0.115 58.856 59.018 -0.079 0.000 1.408 106 C CB 0.834 28.325 27.740 -0.415 0.000 2.089 106 C HN 0.568 nan 8.230 nan 0.000 0.456 107 S N 2.337 118.005 115.700 -0.054 0.000 3.026 107 S HA 0.446 4.916 4.470 -0.000 0.000 0.169 107 S C 0.882 175.450 174.600 -0.053 0.000 0.680 107 S CA 0.952 59.125 58.200 -0.045 0.000 0.826 107 S CB 0.495 63.670 63.200 -0.041 0.000 0.779 107 S HN 0.981 nan 8.310 nan 0.000 0.664 108 T N -0.417 114.107 114.554 -0.050 0.000 4.278 108 T HA 0.420 4.770 4.350 -0.000 0.000 0.319 108 T C -0.482 174.193 174.700 -0.042 0.000 0.904 108 T CA -0.608 61.463 62.100 -0.047 0.000 0.952 108 T CB -1.206 67.636 68.868 -0.044 0.000 1.093 108 T HN 0.402 nan 8.240 nan 0.000 0.464 109 C N 0.689 119.965 119.300 -0.041 0.000 2.848 109 C HA 0.854 5.314 4.460 -0.000 0.000 0.317 109 C C 1.308 176.270 174.990 -0.045 0.000 1.260 109 C CA -0.828 58.166 59.018 -0.040 0.000 1.656 109 C CB 2.502 30.223 27.740 -0.031 0.000 2.174 109 C HN 0.451 nan 8.230 nan 0.000 0.479 110 K N 1.021 121.394 120.400 -0.046 0.000 2.161 110 K HA 0.100 4.420 4.320 -0.000 0.000 0.205 110 K C 1.139 177.717 176.600 -0.036 0.000 1.035 110 K CA 0.847 57.102 56.287 -0.054 0.000 0.970 110 K CB -0.645 31.819 32.500 -0.059 0.000 0.866 110 K HN 0.619 nan 8.250 nan 0.000 0.461 111 S N 2.155 117.839 115.700 -0.027 0.000 2.589 111 S HA 0.085 4.554 4.470 -0.000 0.000 0.306 111 S C 0.628 175.219 174.600 -0.016 0.000 1.221 111 S CA 0.614 58.803 58.200 -0.017 0.000 1.159 111 S CB -0.902 62.289 63.200 -0.015 0.000 0.990 111 S HN 0.398 nan 8.310 nan 0.000 0.514 112 L N 2.823 124.040 121.223 -0.011 0.000 4.339 112 L HA -0.220 4.120 4.340 -0.000 0.000 0.405 112 L C 0.700 177.566 176.870 -0.006 0.000 0.854 112 L CA 1.102 55.939 54.840 -0.006 0.000 1.908 112 L CB -1.629 40.427 42.059 -0.006 0.000 1.652 112 L HN 0.718 nan 8.230 nan 0.000 0.560 113 D N 0.134 120.528 120.400 -0.010 0.000 2.099 113 D HA 0.116 4.756 4.640 -0.000 0.000 0.278 113 D C 0.421 176.715 176.300 -0.010 0.000 1.140 113 D CA 1.873 55.865 54.000 -0.013 0.000 0.894 113 D CB 0.417 41.204 40.800 -0.021 0.000 0.945 113 D HN 0.177 nan 8.370 nan 0.000 0.338 114 T N 0.086 114.631 114.554 -0.014 0.000 3.233 114 T HA 0.284 4.634 4.350 -0.000 0.000 0.324 114 T C 0.295 174.984 174.700 -0.020 0.000 0.992 114 T CA -0.316 61.775 62.100 -0.015 0.000 1.414 114 T CB 0.344 69.199 68.868 -0.022 0.000 0.935 114 T HN 0.192 nan 8.240 nan 0.000 0.544 115 I N 1.970 122.535 120.570 -0.008 0.000 3.564 115 I HA 0.244 4.414 4.170 -0.000 0.000 0.294 115 I C 0.138 176.257 176.117 0.004 0.000 1.289 115 I CA 0.756 62.058 61.300 0.002 0.000 1.325 115 I CB 0.441 38.449 38.000 0.014 0.000 1.039 115 I HN 0.348 nan 8.210 nan 0.000 0.474 116 L N 0.680 121.893 121.223 -0.016 0.000 2.868 116 L HA 0.219 4.559 4.340 -0.000 0.000 0.235 116 L C -0.579 176.260 176.870 -0.051 0.000 0.993 116 L CA -0.018 54.810 54.840 -0.019 0.000 1.070 116 L CB 0.283 42.340 42.059 -0.002 0.000 1.371 116 L HN -0.145 nan 8.230 nan 0.000 0.554 117 K N 2.344 122.693 120.400 -0.085 0.000 3.109 117 K HA 0.196 4.516 4.320 -0.000 0.000 0.115 117 K C 0.248 176.747 176.600 -0.169 0.000 0.976 117 K CA 0.895 57.092 56.287 -0.149 0.000 1.044 117 K CB -0.043 32.384 32.500 -0.121 0.000 0.724 117 K HN 0.658 nan 8.250 nan 0.000 0.350 118 K N -1.425 118.895 120.400 -0.133 0.000 2.511 118 K HA 0.283 4.603 4.320 -0.000 0.000 0.209 118 K C 0.047 176.574 176.600 -0.122 0.000 1.301 118 K CA -0.298 55.903 56.287 -0.142 0.000 0.967 118 K CB 0.837 33.279 32.500 -0.096 0.000 1.109 118 K HN 0.013 nan 8.250 nan 0.000 0.561 119 E N 1.427 121.574 120.200 -0.089 0.000 2.141 119 E HA 0.244 4.594 4.350 -0.000 0.000 0.259 119 E C -1.107 175.470 176.600 -0.039 0.000 0.883 119 E CA -0.592 55.773 56.400 -0.058 0.000 0.744 119 E CB 0.704 30.378 29.700 -0.043 0.000 1.150 119 E HN 0.034 nan 8.360 nan 0.000 0.420 120 K N 2.221 122.610 120.400 -0.018 0.000 2.054 120 K HA 0.467 4.787 4.320 -0.000 0.000 0.248 120 K C -0.076 176.575 176.600 0.086 0.000 1.019 120 K CA -0.721 55.587 56.287 0.035 0.000 0.855 120 K CB 1.296 33.827 32.500 0.052 0.000 1.473 120 K HN 0.193 nan 8.250 nan 0.000 0.483 121 K N -0.397 120.085 120.400 0.138 0.000 2.824 121 K HA 0.050 4.369 4.320 -0.000 0.000 0.178 121 K C 0.899 177.609 176.600 0.184 0.000 1.749 121 K CA 0.673 57.049 56.287 0.148 0.000 1.342 121 K CB -0.068 32.487 32.500 0.092 0.000 1.902 121 K HN 0.531 nan 8.250 nan 0.000 0.618 122 S N 0.900 116.700 115.700 0.167 0.000 2.743 122 S HA 0.045 4.515 4.470 -0.000 0.000 0.230 122 S C 0.991 175.712 174.600 0.201 0.000 0.950 122 S CA -0.566 57.720 58.200 0.143 0.000 0.976 122 S CB -0.536 62.722 63.200 0.096 0.000 0.779 122 S HN 0.443 nan 8.310 nan 0.000 0.487 123 W N 0.582 121.925 121.300 0.072 0.000 3.177 123 W HA 0.208 4.868 4.660 -0.000 0.000 0.309 123 W C 0.563 177.161 176.519 0.131 0.000 1.224 123 W CA -0.277 57.114 57.345 0.077 0.000 1.718 123 W CB 0.203 29.704 29.460 0.069 0.000 1.078 123 W HN 0.500 nan 8.180 nan 0.000 0.618 124 Y N 0.244 120.532 120.300 -0.020 0.000 2.652 124 Y HA 0.232 4.782 4.550 -0.000 0.000 0.275 124 Y C 2.187 178.041 175.900 -0.077 0.000 1.133 124 Y CA 0.677 58.719 58.100 -0.097 0.000 1.246 124 Y CB -0.641 37.845 38.460 0.043 0.000 1.334 124 Y HN -0.264 nan 8.280 nan 0.000 0.493 125 I N -0.197 120.356 120.570 -0.028 0.000 2.090 125 I HA -0.122 4.048 4.170 -0.000 0.000 0.236 125 I C 0.154 176.174 176.117 -0.161 0.000 1.064 125 I CA 1.489 62.730 61.300 -0.099 0.000 1.324 125 I CB -0.087 37.920 38.000 0.011 0.000 1.044 125 I HN 0.032 nan 8.210 nan 0.000 0.399 126 V N 0.708 120.556 119.914 -0.111 0.000 2.524 126 V HA 0.256 4.376 4.120 -0.000 0.000 0.297 126 V C -0.605 175.416 176.094 -0.122 0.000 1.035 126 V CA -1.079 61.150 62.300 -0.119 0.000 0.867 126 V CB 1.411 33.191 31.823 -0.071 0.000 1.004 126 V HN 0.338 nan 8.190 nan 0.000 0.426 127 C N 7.420 126.615 119.300 -0.175 0.000 2.693 127 C HA 0.223 4.683 4.460 -0.000 0.000 0.393 127 C C 1.699 176.627 174.990 -0.104 0.000 1.348 127 C CA 0.110 59.008 59.018 -0.200 0.000 1.508 127 C CB -1.746 25.852 27.740 -0.238 0.000 2.295 127 C HN 0.951 nan 8.230 nan 0.000 0.605 128 L N 4.424 125.618 121.223 -0.049 0.000 2.270 128 L HA 0.233 4.573 4.340 -0.000 0.000 0.210 128 L C 1.296 178.175 176.870 0.015 0.000 1.104 128 L CA 0.923 55.764 54.840 0.000 0.000 0.804 128 L CB -0.374 41.710 42.059 0.041 0.000 0.937 128 L HN 0.827 nan 8.230 nan 0.000 0.450 129 A N 0.000 122.835 122.820 0.026 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.071 52.037 0.057 0.000 0.836 129 A CB 0.000 19.063 19.000 0.106 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486