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 3jyw_1_J DATA FIRST_RESID 2 DATA SEQUENCE STKAQNPMRD LKIEKLVLNI SVGESGDRLT RASKVLEQLS GQTPVQSKAR DATA SEQUENCE YTVRTFGIRR NEKIAVHVTV RGPKAEEILE RGLKVKEYQL RDRNFSATGN DATA SEQUENCE FGFGIDEHID LGIKYDPSIG IFGMDFYVVM NRPGARVTRR KRCKGTVGNS DATA SEQUENCE H 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 0.000 174.600 174.600 0.001 0.000 1.055 2 S CA 0.000 58.201 58.200 0.001 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 T N 2.040 116.595 114.554 0.001 0.000 3.855 3 T HA 0.254 4.603 4.350 -0.000 0.000 0.313 3 T C -1.545 173.157 174.700 0.003 0.000 0.938 3 T CA -0.128 61.973 62.100 0.001 0.000 1.011 3 T CB -0.654 68.213 68.868 -0.000 0.000 1.188 3 T HN 0.376 nan 8.240 nan 0.000 0.477 4 K N 1.409 121.811 120.400 0.003 0.000 4.814 4 K HA -0.099 4.221 4.320 -0.000 0.000 0.295 4 K C -0.442 176.161 176.600 0.006 0.000 0.828 4 K CA 0.785 57.074 56.287 0.005 0.000 0.895 4 K CB -1.573 30.930 32.500 0.005 0.000 1.810 4 K HN 0.663 nan 8.250 nan 0.000 0.418 5 A N 1.728 124.551 122.820 0.005 0.000 2.495 5 A HA 0.371 4.691 4.320 -0.000 0.000 0.297 5 A C -0.065 177.522 177.584 0.005 0.000 1.036 5 A CA -0.279 51.762 52.037 0.006 0.000 0.982 5 A CB 1.305 20.308 19.000 0.005 0.000 1.476 5 A HN 0.530 nan 8.150 nan 0.000 0.393 6 Q N 2.328 122.131 119.800 0.006 0.000 2.166 6 Q HA 0.206 4.546 4.340 -0.000 0.000 0.161 6 Q C -0.125 175.879 176.000 0.006 0.000 0.624 6 Q CA 1.189 56.995 55.803 0.005 0.000 0.876 6 Q CB 0.149 28.890 28.738 0.004 0.000 1.140 6 Q HN 0.696 nan 8.270 nan 0.000 0.347 7 N N 1.335 120.038 118.700 0.006 0.000 2.379 7 N HA 0.245 4.985 4.740 -0.000 0.000 0.260 7 N C -2.182 173.333 175.510 0.008 0.000 1.254 7 N CA -0.926 52.129 53.050 0.007 0.000 0.958 7 N CB 0.263 38.754 38.487 0.007 0.000 1.208 7 N HN 0.100 nan 8.380 nan 0.000 0.532 8 P HA -0.046 nan 4.420 nan 0.000 0.223 8 P C 1.165 178.472 177.300 0.012 0.000 1.151 8 P CA 0.897 64.003 63.100 0.010 0.000 0.787 8 P CB 0.233 31.938 31.700 0.009 0.000 0.788 9 M N -0.914 118.693 119.600 0.012 0.000 2.064 9 M HA -0.103 4.377 4.480 -0.000 0.000 0.260 9 M C 1.780 178.088 176.300 0.014 0.000 1.073 9 M CA 1.749 57.057 55.300 0.013 0.000 1.124 9 M CB 0.062 32.669 32.600 0.012 0.000 1.326 9 M HN -0.341 nan 8.290 nan 0.000 0.410 10 R N 0.948 121.455 120.500 0.013 0.000 2.320 10 R HA 0.031 4.371 4.340 -0.000 0.000 0.211 10 R C 1.362 177.669 176.300 0.013 0.000 0.931 10 R CA 0.396 56.504 56.100 0.013 0.000 1.071 10 R CB -0.669 29.637 30.300 0.010 0.000 1.025 10 R HN 0.550 nan 8.270 nan 0.000 0.495 11 D N -0.625 119.783 120.400 0.013 0.000 2.129 11 D HA -0.035 4.605 4.640 -0.000 0.000 0.220 11 D C -0.536 175.775 176.300 0.019 0.000 0.988 11 D CA 0.892 54.901 54.000 0.014 0.000 0.904 11 D CB 0.373 41.180 40.800 0.012 0.000 1.018 11 D HN 0.033 nan 8.370 nan 0.000 0.444 12 L N 0.535 121.770 121.223 0.020 0.000 3.111 12 L HA 0.216 4.556 4.340 -0.000 0.000 0.259 12 L C -1.222 175.662 176.870 0.023 0.000 0.946 12 L CA -0.378 54.477 54.840 0.024 0.000 1.119 12 L CB 1.066 43.144 42.059 0.031 0.000 1.698 12 L HN -0.031 nan 8.230 nan 0.000 0.540 13 K N 5.491 125.904 120.400 0.022 0.000 2.234 13 K HA 0.694 5.014 4.320 -0.000 0.000 0.282 13 K C -0.073 176.543 176.600 0.027 0.000 1.039 13 K CA -0.667 55.633 56.287 0.022 0.000 0.928 13 K CB 0.802 33.314 32.500 0.019 0.000 1.039 13 K HN 0.676 nan 8.250 nan 0.000 0.470 14 I N 0.332 120.921 120.570 0.031 0.000 2.764 14 I HA 0.221 4.391 4.170 -0.000 0.000 0.294 14 I C 0.821 176.961 176.117 0.038 0.000 1.045 14 I CA -0.600 60.723 61.300 0.038 0.000 1.340 14 I CB 1.312 39.338 38.000 0.043 0.000 1.436 14 I HN 0.807 nan 8.210 nan 0.000 0.567 15 E N 3.880 124.106 120.200 0.043 0.000 2.226 15 E HA 0.119 4.469 4.350 -0.000 0.000 0.238 15 E C -0.108 176.523 176.600 0.050 0.000 0.859 15 E CA -0.182 56.243 56.400 0.043 0.000 1.114 15 E CB 0.347 30.073 29.700 0.042 0.000 1.184 15 E HN 0.753 nan 8.360 nan 0.000 0.517 16 K N 0.536 120.973 120.400 0.062 0.000 2.203 16 K HA 0.483 4.803 4.320 -0.000 0.000 0.251 16 K C -0.879 175.779 176.600 0.098 0.000 0.944 16 K CA -0.585 55.747 56.287 0.075 0.000 0.829 16 K CB 1.585 34.132 32.500 0.078 0.000 1.125 16 K HN 0.188 nan 8.250 nan 0.000 0.430 17 L N 2.875 124.163 121.223 0.109 0.000 2.417 17 L HA 0.289 4.629 4.340 -0.000 0.000 0.259 17 L C -0.815 176.153 176.870 0.164 0.000 1.023 17 L CA -1.092 53.834 54.840 0.144 0.000 0.901 17 L CB 1.668 43.804 42.059 0.129 0.000 1.227 17 L HN 0.438 nan 8.230 nan 0.000 0.454 18 V N 3.186 123.222 119.914 0.203 0.000 2.686 18 V HA 0.341 4.461 4.120 -0.000 0.000 0.295 18 V C 0.154 176.378 176.094 0.217 0.000 1.057 18 V CA -0.410 62.015 62.300 0.208 0.000 1.012 18 V CB 1.921 33.894 31.823 0.250 0.000 1.006 18 V HN 0.363 nan 8.190 nan 0.000 0.477 19 L N 3.913 125.206 121.223 0.115 0.000 2.334 19 L HA 0.604 4.944 4.340 -0.000 0.000 0.276 19 L C -0.200 176.699 176.870 0.050 0.000 1.014 19 L CA 0.079 54.903 54.840 -0.027 0.000 0.815 19 L CB 1.679 43.603 42.059 -0.225 0.000 1.268 19 L HN 0.788 nan 8.230 nan 0.000 0.428 20 N N 1.866 120.581 118.700 0.024 0.000 2.357 20 N HA 0.729 5.469 4.740 -0.000 0.000 0.284 20 N C -1.733 173.787 175.510 0.017 0.000 1.236 20 N CA -0.515 52.604 53.050 0.115 0.000 0.774 20 N CB 1.817 40.472 38.487 0.280 0.000 1.534 20 N HN 0.459 nan 8.380 nan 0.000 0.478 21 I N 1.076 121.680 120.570 0.057 0.000 2.534 21 I HA 0.290 4.460 4.170 -0.000 0.000 0.288 21 I C -0.273 175.895 176.117 0.085 0.000 1.077 21 I CA -1.023 60.313 61.300 0.061 0.000 1.051 21 I CB 2.055 40.103 38.000 0.080 0.000 1.234 21 I HN 0.638 nan 8.210 nan 0.000 0.425 22 S N 5.045 120.801 115.700 0.094 0.000 2.531 22 S HA 0.407 4.877 4.470 -0.000 0.000 0.279 22 S C -0.263 174.377 174.600 0.066 0.000 1.305 22 S CA -0.568 57.684 58.200 0.086 0.000 1.058 22 S CB 1.130 64.386 63.200 0.092 0.000 0.899 22 S HN 0.370 nan 8.310 nan 0.000 0.493 23 V N 3.587 123.525 119.914 0.041 0.000 2.235 23 V HA 0.490 4.610 4.120 -0.000 0.000 0.266 23 V C 0.945 177.034 176.094 -0.008 0.000 1.055 23 V CA -0.418 61.886 62.300 0.007 0.000 0.844 23 V CB 0.568 32.387 31.823 -0.007 0.000 1.097 23 V HN 1.111 nan 8.190 nan 0.000 0.453 24 G N 1.882 110.678 108.800 -0.007 0.000 3.882 24 G HA2 0.438 4.398 3.960 -0.000 0.000 0.283 24 G HA3 0.438 4.398 3.960 -0.000 0.000 0.283 24 G C 0.307 175.163 174.900 -0.073 0.000 1.283 24 G CA 0.152 45.233 45.100 -0.031 0.000 1.402 24 G HN 0.693 nan 8.290 nan 0.000 0.618 25 E N -0.589 119.556 120.200 -0.091 0.000 3.499 25 E HA 0.196 4.546 4.350 -0.000 0.000 0.277 25 E C 0.863 177.399 176.600 -0.107 0.000 1.214 25 E CA 0.454 56.794 56.400 -0.101 0.000 1.935 25 E CB 0.049 29.696 29.700 -0.089 0.000 1.940 25 E HN 0.237 nan 8.360 nan 0.000 0.920 26 S N -1.293 114.352 115.700 -0.091 0.000 3.387 26 S HA -0.178 4.292 4.470 -0.000 0.000 0.633 26 S C 0.936 175.488 174.600 -0.080 0.000 2.641 26 S CA 2.537 60.689 58.200 -0.081 0.000 2.931 26 S CB -1.531 61.625 63.200 -0.073 0.000 0.327 26 S HN 1.490 nan 8.310 nan 0.000 1.716 27 G N 0.898 109.657 108.800 -0.068 0.000 2.720 27 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.293 27 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.293 27 G C 0.380 175.244 174.900 -0.059 0.000 1.256 27 G CA 1.070 46.133 45.100 -0.061 0.000 0.974 27 G HN 0.970 nan 8.290 nan 0.000 0.551 28 D N 1.122 121.484 120.400 -0.063 0.000 2.194 28 D HA 0.026 4.666 4.640 -0.000 0.000 0.204 28 D C 2.411 178.663 176.300 -0.079 0.000 0.964 28 D CA 1.164 55.126 54.000 -0.064 0.000 0.846 28 D CB 0.007 40.769 40.800 -0.063 0.000 0.962 28 D HN 0.399 nan 8.370 nan 0.000 0.490 29 R N 0.292 120.736 120.500 -0.092 0.000 2.388 29 R HA 0.158 4.498 4.340 -0.000 0.000 0.247 29 R C 1.579 177.804 176.300 -0.124 0.000 0.931 29 R CA -0.134 55.893 56.100 -0.122 0.000 1.082 29 R CB -0.117 30.103 30.300 -0.134 0.000 1.135 29 R HN 0.010 nan 8.270 nan 0.000 0.525 30 L N -0.036 121.132 121.223 -0.092 0.000 2.217 30 L HA -0.018 4.322 4.340 -0.000 0.000 0.211 30 L C 1.815 178.637 176.870 -0.079 0.000 1.107 30 L CA 1.756 56.550 54.840 -0.076 0.000 0.783 30 L CB -0.464 41.564 42.059 -0.052 0.000 0.919 30 L HN 0.130 nan 8.230 nan 0.000 0.442 31 T N -1.163 113.340 114.554 -0.085 0.000 3.072 31 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 31 T C 2.019 176.653 174.700 -0.110 0.000 1.127 31 T CA 1.132 63.183 62.100 -0.082 0.000 1.107 31 T CB -0.146 68.679 68.868 -0.072 0.000 0.910 31 T HN 0.442 nan 8.240 nan 0.000 0.513 32 R N 0.130 120.533 120.500 -0.163 0.000 2.055 32 R HA 0.114 4.454 4.340 -0.000 0.000 0.228 32 R C 2.607 178.793 176.300 -0.189 0.000 1.143 32 R CA 1.381 57.333 56.100 -0.246 0.000 0.945 32 R CB -0.591 29.454 30.300 -0.425 0.000 0.841 32 R HN 0.323 nan 8.270 nan 0.000 0.429 33 A N 0.680 123.413 122.820 -0.144 0.000 1.877 33 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 33 A C 2.230 179.803 177.584 -0.019 0.000 1.186 33 A CA 2.056 54.065 52.037 -0.047 0.000 0.620 33 A CB -0.824 18.160 19.000 -0.026 0.000 0.822 33 A HN 0.635 nan 8.150 nan 0.000 0.443 34 S N -0.425 115.254 115.700 -0.034 0.000 2.383 34 S HA -0.147 4.323 4.470 -0.000 0.000 0.227 34 S C 1.807 176.391 174.600 -0.028 0.000 1.026 34 S CA 1.664 59.847 58.200 -0.027 0.000 0.981 34 S CB -0.251 62.932 63.200 -0.029 0.000 0.818 34 S HN 0.382 nan 8.310 nan 0.000 0.472 35 K N 1.061 121.440 120.400 -0.034 0.000 2.366 35 K HA 0.284 4.604 4.320 -0.000 0.000 0.198 35 K C 1.681 178.276 176.600 -0.008 0.000 1.044 35 K CA 0.566 56.837 56.287 -0.027 0.000 0.973 35 K CB -0.544 31.933 32.500 -0.039 0.000 0.767 35 K HN 0.326 nan 8.250 nan 0.000 0.475 36 V N 0.541 120.460 119.914 0.009 0.000 2.407 36 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 36 V C 2.050 178.149 176.094 0.009 0.000 1.041 36 V CA 1.190 63.521 62.300 0.051 0.000 1.040 36 V CB -0.291 31.629 31.823 0.161 0.000 0.671 36 V HN 0.217 nan 8.190 nan 0.000 0.455 37 L N -0.025 121.185 121.223 -0.021 0.000 1.989 37 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 37 L C 2.606 179.450 176.870 -0.042 0.000 1.071 37 L CA 2.227 57.031 54.840 -0.060 0.000 0.749 37 L CB -0.634 41.388 42.059 -0.063 0.000 0.890 37 L HN 0.402 nan 8.230 nan 0.000 0.431 38 E N -0.125 120.058 120.200 -0.028 0.000 2.160 38 E HA -0.314 4.036 4.350 -0.000 0.000 0.195 38 E C 2.201 178.796 176.600 -0.010 0.000 0.991 38 E CA 1.437 57.825 56.400 -0.021 0.000 0.810 38 E CB 0.034 29.722 29.700 -0.019 0.000 0.742 38 E HN 0.462 nan 8.360 nan 0.000 0.466 39 Q N -0.401 119.398 119.800 -0.001 0.000 2.245 39 Q HA -0.107 4.233 4.340 -0.000 0.000 0.201 39 Q C 1.960 177.969 176.000 0.014 0.000 0.955 39 Q CA 0.537 56.346 55.803 0.010 0.000 0.870 39 Q CB 0.229 28.981 28.738 0.022 0.000 0.945 39 Q HN 0.245 nan 8.270 nan 0.000 0.461 40 L N -0.340 120.890 121.223 0.011 0.000 2.102 40 L HA -0.080 4.260 4.340 -0.000 0.000 0.202 40 L C 2.511 179.394 176.870 0.022 0.000 1.076 40 L CA 1.579 56.434 54.840 0.024 0.000 0.761 40 L CB -0.462 41.617 42.059 0.033 0.000 0.921 40 L HN 0.217 nan 8.230 nan 0.000 0.444 41 S N -0.883 114.821 115.700 0.006 0.000 2.317 41 S HA 0.264 4.734 4.470 -0.000 0.000 0.212 41 S C 1.379 175.981 174.600 0.004 0.000 1.030 41 S CA 0.421 58.626 58.200 0.008 0.000 0.970 41 S CB -0.699 62.498 63.200 -0.005 0.000 0.928 41 S HN 0.463 nan 8.310 nan 0.000 0.451 42 G N 1.011 109.809 108.800 -0.004 0.000 2.618 42 G HA2 0.015 3.975 3.960 -0.000 0.000 0.180 42 G HA3 0.015 3.975 3.960 -0.000 0.000 0.180 42 G C -0.570 174.325 174.900 -0.009 0.000 1.092 42 G CA -0.018 45.080 45.100 -0.004 0.000 0.856 42 G HN 0.774 nan 8.290 nan 0.000 0.496 43 Q N -0.308 119.483 119.800 -0.016 0.000 2.511 43 Q HA 0.685 5.025 4.340 -0.000 0.000 0.289 43 Q C 0.015 175.998 176.000 -0.029 0.000 1.021 43 Q CA -0.297 55.493 55.803 -0.022 0.000 0.785 43 Q CB 1.577 30.301 28.738 -0.025 0.000 1.472 43 Q HN 0.521 nan 8.270 nan 0.000 0.411 44 T N 0.977 115.510 114.554 -0.033 0.000 2.761 44 T HA 0.488 4.838 4.350 -0.000 0.000 0.296 44 T C -2.432 172.234 174.700 -0.057 0.000 0.934 44 T CA -1.207 60.871 62.100 -0.038 0.000 1.091 44 T CB 0.600 69.449 68.868 -0.032 0.000 0.896 44 T HN 0.278 nan 8.240 nan 0.000 0.515 45 P HA 0.404 nan 4.420 nan 0.000 0.276 45 P C -0.778 176.470 177.300 -0.086 0.000 1.244 45 P CA -0.781 62.269 63.100 -0.084 0.000 0.801 45 P CB 0.641 32.308 31.700 -0.056 0.000 1.006 46 V N 2.454 122.284 119.914 -0.140 0.000 2.383 46 V HA 0.193 4.313 4.120 -0.000 0.000 0.275 46 V C 0.173 176.281 176.094 0.024 0.000 1.036 46 V CA -0.316 61.933 62.300 -0.084 0.000 0.889 46 V CB 0.739 32.456 31.823 -0.176 0.000 0.985 46 V HN 0.453 nan 8.190 nan 0.000 0.459 47 Q N 3.017 122.838 119.800 0.035 0.000 2.314 47 Q HA 0.391 4.731 4.340 -0.000 0.000 0.257 47 Q C 0.265 176.312 176.000 0.079 0.000 0.975 47 Q CA 0.220 56.054 55.803 0.053 0.000 0.933 47 Q CB 1.192 29.944 28.738 0.023 0.000 1.195 47 Q HN 0.876 nan 8.270 nan 0.000 0.426 48 S N 2.073 117.836 115.700 0.105 0.000 2.634 48 S HA 0.331 4.801 4.470 -0.000 0.000 0.261 48 S C 0.375 175.014 174.600 0.064 0.000 1.271 48 S CA -0.873 57.399 58.200 0.121 0.000 0.985 48 S CB 0.658 63.902 63.200 0.074 0.000 0.968 48 S HN 0.382 nan 8.310 nan 0.000 0.568 49 K N 0.400 120.827 120.400 0.045 0.000 2.583 49 K HA 0.738 5.058 4.320 -0.000 0.000 0.266 49 K C -0.231 176.381 176.600 0.020 0.000 1.037 49 K CA -0.447 55.860 56.287 0.033 0.000 0.996 49 K CB 0.194 32.711 32.500 0.028 0.000 1.307 49 K HN 0.721 nan 8.250 nan 0.000 0.502 50 A N 0.570 123.409 122.820 0.032 0.000 2.540 50 A HA 0.472 4.792 4.320 -0.000 0.000 0.297 50 A C -0.798 176.823 177.584 0.062 0.000 1.056 50 A CA -0.707 51.350 52.037 0.032 0.000 0.700 50 A CB 1.110 20.131 19.000 0.034 0.000 1.280 50 A HN 0.538 nan 8.150 nan 0.000 0.398 51 R N 0.056 120.588 120.500 0.054 0.000 2.649 51 R HA 0.261 4.601 4.340 -0.000 0.000 0.270 51 R C -0.129 176.253 176.300 0.137 0.000 1.105 51 R CA -0.146 56.009 56.100 0.092 0.000 1.193 51 R CB 0.301 30.631 30.300 0.050 0.000 1.120 51 R HN 0.756 nan 8.270 nan 0.000 0.561 52 Y N 0.456 120.750 120.300 -0.011 0.000 2.490 52 Y HA -0.024 4.526 4.550 -0.000 0.000 0.281 52 Y C 0.892 176.787 175.900 -0.008 0.000 1.174 52 Y CA 0.135 58.231 58.100 -0.007 0.000 1.295 52 Y CB -0.174 38.281 38.460 -0.008 0.000 1.062 52 Y HN 0.624 nan 8.280 nan 0.000 0.522 53 T N -2.839 111.745 114.554 0.050 0.000 2.667 53 T HA 0.085 4.435 4.350 -0.000 0.000 0.305 53 T C 0.496 175.169 174.700 -0.046 0.000 1.022 53 T CA -0.539 61.565 62.100 0.008 0.000 0.995 53 T CB 0.495 69.367 68.868 0.006 0.000 1.026 53 T HN -0.048 nan 8.240 nan 0.000 0.527 54 V N 1.050 120.939 119.914 -0.042 0.000 2.788 54 V HA 0.171 4.291 4.120 -0.000 0.000 0.307 54 V C 0.897 176.950 176.094 -0.069 0.000 1.069 54 V CA -0.197 62.068 62.300 -0.057 0.000 1.173 54 V CB 0.245 32.039 31.823 -0.049 0.000 0.925 54 V HN 0.901 nan 8.190 nan 0.000 0.492 55 R N 4.436 124.894 120.500 -0.070 0.000 2.612 55 R HA 0.256 4.596 4.340 -0.000 0.000 0.273 55 R C -0.038 176.222 176.300 -0.067 0.000 1.376 55 R CA 0.212 56.277 56.100 -0.059 0.000 1.171 55 R CB -0.633 29.636 30.300 -0.052 0.000 1.151 55 R HN 0.924 nan 8.270 nan 0.000 0.560 56 T N 3.732 118.223 114.554 -0.104 0.000 2.910 56 T HA 0.299 4.649 4.350 -0.000 0.000 0.293 56 T C 0.638 175.247 174.700 -0.151 0.000 1.015 56 T CA 0.067 62.017 62.100 -0.251 0.000 1.094 56 T CB 0.359 68.966 68.868 -0.434 0.000 0.968 56 T HN 0.613 nan 8.240 nan 0.000 0.521 57 F N 0.522 120.463 119.950 -0.015 0.000 2.537 57 F HA -0.319 4.208 4.527 -0.000 0.000 0.730 57 F C 1.794 177.585 175.800 -0.016 0.000 0.486 57 F CA 1.629 59.620 58.000 -0.014 0.000 0.752 57 F CB -1.697 37.295 39.000 -0.013 0.000 1.614 57 F HN 0.758 nan 8.300 nan 0.000 0.273 58 G N -0.872 108.048 108.800 0.201 0.000 4.187 58 G HA2 0.339 4.299 3.960 -0.000 0.000 0.174 58 G HA3 0.339 4.299 3.960 -0.000 0.000 0.174 58 G C -0.726 174.214 174.900 0.066 0.000 0.947 58 G CA 0.427 45.585 45.100 0.096 0.000 0.940 58 G HN 0.507 nan 8.290 nan 0.000 0.410 59 I N 0.241 120.867 120.570 0.093 0.000 2.647 59 I HA 0.751 4.921 4.170 -0.000 0.000 0.295 59 I C 0.424 176.597 176.117 0.093 0.000 1.078 59 I CA -1.105 60.228 61.300 0.055 0.000 1.048 59 I CB 2.319 40.335 38.000 0.027 0.000 1.239 59 I HN 0.163 nan 8.210 nan 0.000 0.421 60 R N 4.781 125.310 120.500 0.048 0.000 4.480 60 R HA 0.313 4.653 4.340 -0.000 0.000 0.131 60 R C 0.035 176.347 176.300 0.021 0.000 1.015 60 R CA -0.374 55.761 56.100 0.057 0.000 0.941 60 R CB 0.347 30.667 30.300 0.032 0.000 1.426 60 R HN 0.691 nan 8.270 nan 0.000 0.435 61 R N 0.730 121.218 120.500 -0.020 0.000 2.649 61 R HA 0.214 4.554 4.340 -0.000 0.000 0.270 61 R C -0.337 175.951 176.300 -0.020 0.000 1.105 61 R CA 0.707 56.791 56.100 -0.026 0.000 1.193 61 R CB 0.327 30.569 30.300 -0.096 0.000 1.120 61 R HN 0.620 nan 8.270 nan 0.000 0.561 62 N N -1.604 117.099 118.700 0.006 0.000 1.675 62 N HA -0.291 4.449 4.740 -0.000 0.000 0.210 62 N C -0.773 174.747 175.510 0.017 0.000 1.267 62 N CA 1.722 54.781 53.050 0.015 0.000 4.051 62 N CB -1.032 37.454 38.487 -0.002 0.000 0.680 62 N HN 0.841 nan 8.380 nan 0.000 0.289 63 E N 2.691 122.897 120.200 0.011 0.000 2.338 63 E HA 0.071 4.421 4.350 -0.000 0.000 0.272 63 E C -0.698 175.911 176.600 0.015 0.000 1.029 63 E CA -0.300 56.106 56.400 0.010 0.000 0.872 63 E CB 0.525 30.227 29.700 0.004 0.000 1.015 63 E HN 0.029 nan 8.360 nan 0.000 0.417 64 K N 6.354 126.763 120.400 0.014 0.000 2.171 64 K HA 0.106 4.426 4.320 -0.000 0.000 0.274 64 K C 0.850 177.459 176.600 0.014 0.000 1.110 64 K CA 0.106 56.405 56.287 0.020 0.000 0.952 64 K CB -0.162 32.350 32.500 0.021 0.000 1.309 64 K HN 0.531 nan 8.250 nan 0.000 0.414 65 I N -1.437 119.143 120.570 0.016 0.000 2.364 65 I HA 0.047 4.217 4.170 -0.000 0.000 0.241 65 I C 1.174 177.295 176.117 0.007 0.000 1.082 65 I CA 0.180 61.484 61.300 0.007 0.000 1.401 65 I CB -0.150 37.858 38.000 0.013 0.000 1.126 65 I HN 0.234 nan 8.210 nan 0.000 0.429 66 A N 0.891 123.724 122.820 0.022 0.000 3.322 66 A HA 0.791 5.111 4.320 -0.000 0.000 0.201 66 A C -0.333 177.282 177.584 0.051 0.000 1.668 66 A CA -0.265 51.790 52.037 0.030 0.000 0.861 66 A CB 1.096 20.119 19.000 0.038 0.000 1.769 66 A HN 0.218 nan 8.150 nan 0.000 0.578 67 V N -0.247 119.714 119.914 0.078 0.000 2.924 67 V HA 0.586 4.706 4.120 -0.000 0.000 0.300 67 V C -1.083 175.114 176.094 0.171 0.000 1.227 67 V CA -0.076 62.288 62.300 0.107 0.000 0.954 67 V CB 1.727 33.577 31.823 0.044 0.000 1.055 67 V HN 1.406 nan 8.190 nan 0.000 0.429 68 H N 3.310 122.386 119.070 0.010 0.000 3.048 68 H HA 0.923 5.479 4.556 -0.000 0.000 0.296 68 H C -1.656 173.674 175.328 0.004 0.000 1.508 68 H CA -0.861 55.196 56.048 0.015 0.000 1.250 68 H CB 2.307 32.090 29.762 0.035 0.000 1.896 68 H HN 0.720 nan 8.280 nan 0.000 0.604 69 V N 1.079 120.849 119.914 -0.240 0.000 2.697 69 V HA 0.313 4.433 4.120 -0.000 0.000 0.296 69 V C -1.133 174.862 176.094 -0.165 0.000 1.140 69 V CA -0.188 61.923 62.300 -0.316 0.000 0.921 69 V CB 1.858 33.588 31.823 -0.155 0.000 1.036 69 V HN 1.068 nan 8.190 nan 0.000 0.438 70 T N 5.645 120.088 114.554 -0.184 0.000 2.909 70 T HA 0.709 5.059 4.350 -0.000 0.000 0.286 70 T C -0.772 173.924 174.700 -0.007 0.000 1.002 70 T CA -0.202 61.896 62.100 -0.003 0.000 1.074 70 T CB 1.556 70.458 68.868 0.057 0.000 0.984 70 T HN 0.945 nan 8.240 nan 0.000 0.495 71 V N 3.730 123.662 119.914 0.031 0.000 2.891 71 V HA 0.610 4.730 4.120 -0.000 0.000 0.304 71 V C -1.218 174.900 176.094 0.039 0.000 1.171 71 V CA -0.758 61.556 62.300 0.025 0.000 0.943 71 V CB 2.011 33.847 31.823 0.022 0.000 1.037 71 V HN 0.853 nan 8.190 nan 0.000 0.427 72 R N 3.385 123.904 120.500 0.031 0.000 2.943 72 R HA 0.907 5.247 4.340 -0.000 0.000 0.246 72 R C 0.391 176.708 176.300 0.028 0.000 1.201 72 R CA -0.073 56.047 56.100 0.033 0.000 1.056 72 R CB 1.679 31.997 30.300 0.030 0.000 1.243 72 R HN 1.535 nan 8.270 nan 0.000 0.498 73 G N 0.430 109.247 108.800 0.027 0.000 2.632 73 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.224 73 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.224 73 G C -2.117 172.796 174.900 0.022 0.000 1.341 73 G CA -0.684 44.429 45.100 0.022 0.000 0.880 73 G HN 0.451 nan 8.290 nan 0.000 0.566 74 P HA 0.102 nan 4.420 nan 0.000 0.233 74 P C 1.560 178.870 177.300 0.017 0.000 1.167 74 P CA 1.325 64.435 63.100 0.017 0.000 0.770 74 P CB 0.070 31.778 31.700 0.013 0.000 0.837 75 K N 0.149 120.560 120.400 0.018 0.000 2.155 75 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 75 K C 1.844 178.459 176.600 0.024 0.000 1.052 75 K CA 1.073 57.370 56.287 0.018 0.000 0.948 75 K CB -0.302 32.207 32.500 0.015 0.000 0.728 75 K HN -0.010 nan 8.250 nan 0.000 0.448 76 A N 0.979 123.818 122.820 0.031 0.000 1.970 76 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 76 A C 1.714 179.323 177.584 0.042 0.000 1.170 76 A CA 0.958 53.020 52.037 0.043 0.000 0.645 76 A CB -0.174 18.856 19.000 0.050 0.000 0.816 76 A HN 0.245 nan 8.150 nan 0.000 0.447 77 E N -0.144 120.073 120.200 0.029 0.000 2.274 77 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 77 E C 1.737 178.345 176.600 0.013 0.000 0.996 77 E CA 0.573 56.985 56.400 0.020 0.000 0.840 77 E CB -0.066 29.643 29.700 0.015 0.000 0.772 77 E HN 0.605 nan 8.360 nan 0.000 0.491 78 E N 0.725 120.935 120.200 0.016 0.000 2.051 78 E HA -0.113 4.237 4.350 -0.000 0.000 0.189 78 E C 2.070 178.678 176.600 0.013 0.000 0.979 78 E CA 0.319 56.725 56.400 0.011 0.000 0.803 78 E CB -0.097 29.610 29.700 0.012 0.000 0.761 78 E HN 0.154 nan 8.360 nan 0.000 0.451 79 I N 1.290 121.880 120.570 0.033 0.000 2.493 79 I HA -0.201 3.969 4.170 -0.000 0.000 0.254 79 I C 2.207 178.358 176.117 0.056 0.000 1.160 79 I CA 0.541 61.877 61.300 0.060 0.000 1.445 79 I CB -0.259 37.792 38.000 0.085 0.000 1.086 79 I HN 0.068 nan 8.210 nan 0.000 0.433 80 L N 0.647 121.889 121.223 0.031 0.000 2.017 80 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 80 L C 2.398 179.214 176.870 -0.090 0.000 1.073 80 L CA 2.040 56.872 54.840 -0.014 0.000 0.745 80 L CB -1.006 41.055 42.059 0.004 0.000 0.894 80 L HN 0.392 nan 8.230 nan 0.000 0.432 81 E N -0.640 119.524 120.200 -0.060 0.000 2.153 81 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 81 E C 2.233 178.767 176.600 -0.110 0.000 0.988 81 E CA 0.965 57.322 56.400 -0.071 0.000 0.811 81 E CB 0.024 29.705 29.700 -0.033 0.000 0.746 81 E HN 0.523 nan 8.360 nan 0.000 0.466 82 R N -0.810 119.630 120.500 -0.100 0.000 2.148 82 R HA -0.059 4.281 4.340 -0.000 0.000 0.227 82 R C 2.306 178.456 176.300 -0.251 0.000 1.103 82 R CA 1.043 57.077 56.100 -0.110 0.000 0.983 82 R CB -0.151 30.132 30.300 -0.029 0.000 0.874 82 R HN 0.132 nan 8.270 nan 0.000 0.451 83 G N 0.310 108.837 108.800 -0.455 0.000 2.603 83 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.214 83 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.214 83 G C 1.286 175.654 174.900 -0.887 0.000 1.140 83 G CA -0.196 44.303 45.100 -1.003 0.000 0.800 83 G HN 0.148 nan 8.290 nan 0.000 0.533 84 L N -0.373 120.553 121.223 -0.495 0.000 2.130 84 L HA 0.364 4.704 4.340 -0.000 0.000 0.200 84 L C 2.593 179.246 176.870 -0.362 0.000 1.075 84 L CA 0.961 55.601 54.840 -0.333 0.000 0.768 84 L CB -0.044 41.914 42.059 -0.168 0.000 0.933 84 L HN 0.125 nan 8.230 nan 0.000 0.451 85 K N -1.453 118.832 120.400 -0.192 0.000 2.366 85 K HA -0.088 4.232 4.320 -0.000 0.000 0.198 85 K C 1.419 178.047 176.600 0.047 0.000 1.044 85 K CA 1.157 57.444 56.287 -0.000 0.000 0.973 85 K CB 0.566 33.070 32.500 0.006 0.000 0.767 85 K HN 0.318 nan 8.250 nan 0.000 0.475 86 V N -1.190 118.643 119.914 -0.135 0.000 3.177 86 V HA 0.102 4.222 4.120 -0.000 0.000 0.220 86 V C 1.347 177.331 176.094 -0.184 0.000 1.395 86 V CA 0.196 62.461 62.300 -0.057 0.000 1.317 86 V CB 0.220 32.019 31.823 -0.039 0.000 1.148 86 V HN 0.068 nan 8.190 nan 0.000 0.499 87 K N 0.036 120.238 120.400 -0.331 0.000 2.305 87 K HA -0.029 4.290 4.320 -0.000 0.000 0.199 87 K C 1.866 178.248 176.600 -0.363 0.000 1.047 87 K CA 1.266 57.345 56.287 -0.346 0.000 0.976 87 K CB 0.160 32.378 32.500 -0.470 0.000 0.765 87 K HN 0.638 nan 8.250 nan 0.000 0.474 88 E N -0.366 119.538 120.200 -0.493 0.000 2.208 88 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 88 E C 0.084 176.508 176.600 -0.295 0.000 0.988 88 E CA 0.815 57.038 56.400 -0.296 0.000 0.828 88 E CB 0.152 29.579 29.700 -0.455 0.000 0.763 88 E HN 0.400 nan 8.360 nan 0.000 0.478 89 Y N 0.411 120.724 120.300 0.021 0.000 2.801 89 Y HA 0.135 4.685 4.550 -0.000 0.000 0.340 89 Y C 1.389 177.289 175.900 -0.001 0.000 1.088 89 Y CA -1.094 57.013 58.100 0.011 0.000 1.444 89 Y CB 0.373 38.831 38.460 -0.003 0.000 1.251 89 Y HN 0.004 nan 8.280 nan 0.000 0.522 90 Q N 0.255 120.089 119.800 0.057 0.000 2.496 90 Q HA 0.216 4.556 4.340 -0.000 0.000 0.299 90 Q C -0.254 175.773 176.000 0.044 0.000 1.044 90 Q CA -0.060 55.763 55.803 0.034 0.000 0.700 90 Q CB -0.096 28.636 28.738 -0.010 0.000 3.313 90 Q HN 0.302 nan 8.270 nan 0.000 0.449 91 L N 1.376 122.618 121.223 0.032 0.000 2.366 91 L HA 0.517 4.857 4.340 -0.000 0.000 0.266 91 L C -1.397 175.498 176.870 0.041 0.000 1.010 91 L CA -0.120 54.740 54.840 0.034 0.000 0.879 91 L CB 0.741 42.812 42.059 0.020 0.000 1.228 91 L HN 0.272 nan 8.230 nan 0.000 0.439 92 R N 2.193 122.724 120.500 0.052 0.000 2.633 92 R HA 0.506 4.846 4.340 -0.000 0.000 0.256 92 R C -1.785 174.537 176.300 0.037 0.000 1.131 92 R CA -0.317 55.807 56.100 0.041 0.000 0.994 92 R CB 1.275 31.643 30.300 0.114 0.000 1.261 92 R HN 0.539 nan 8.270 nan 0.000 0.446 93 D N 1.361 121.751 120.400 -0.015 0.000 2.467 93 D HA 0.387 5.027 4.640 -0.000 0.000 0.245 93 D C -0.483 175.772 176.300 -0.075 0.000 1.038 93 D CA -0.785 53.212 54.000 -0.005 0.000 1.038 93 D CB 1.288 42.081 40.800 -0.011 0.000 1.278 93 D HN 0.523 nan 8.370 nan 0.000 0.564 94 R N 0.534 121.030 120.500 -0.006 0.000 2.442 94 R HA 0.366 4.706 4.340 -0.000 0.000 0.291 94 R C -0.791 175.355 176.300 -0.257 0.000 1.069 94 R CA -0.139 55.938 56.100 -0.038 0.000 1.022 94 R CB -0.154 30.343 30.300 0.328 0.000 0.976 94 R HN 0.067 nan 8.270 nan 0.000 0.443 95 N N 2.193 120.400 118.700 -0.822 0.000 2.321 95 N HA 0.564 5.304 4.740 -0.000 0.000 0.299 95 N C -1.631 173.435 175.510 -0.740 0.000 1.048 95 N CA -0.412 52.252 53.050 -0.643 0.000 0.836 95 N CB 1.276 39.335 38.487 -0.713 0.000 1.269 95 N HN 0.521 nan 8.380 nan 0.000 0.486 96 F N -0.240 119.596 119.950 -0.190 0.000 2.635 96 F HA 0.302 4.829 4.527 -0.000 0.000 0.314 96 F C 0.572 176.349 175.800 -0.039 0.000 1.119 96 F CA -0.840 57.122 58.000 -0.063 0.000 1.000 96 F CB 1.320 40.330 39.000 0.017 0.000 1.278 96 F HN 0.457 nan 8.300 nan 0.000 0.446 97 S N 1.566 117.380 115.700 0.189 0.000 2.477 97 S HA 0.679 5.149 4.470 -0.000 0.000 0.261 97 S C 1.173 175.842 174.600 0.115 0.000 1.197 97 S CA 0.082 58.351 58.200 0.114 0.000 1.015 97 S CB 0.733 63.982 63.200 0.080 0.000 1.077 97 S HN 0.779 nan 8.310 nan 0.000 0.505 98 A N 0.414 123.277 122.820 0.071 0.000 1.943 98 A HA 0.107 4.427 4.320 -0.000 0.000 0.213 98 A C 2.344 179.959 177.584 0.052 0.000 1.181 98 A CA 1.401 53.467 52.037 0.049 0.000 0.653 98 A CB -1.678 17.341 19.000 0.031 0.000 0.833 98 A HN 0.977 nan 8.150 nan 0.000 0.451 99 T N -3.704 110.887 114.554 0.063 0.000 2.857 99 T HA 0.346 4.696 4.350 -0.000 0.000 0.266 99 T C 1.287 176.051 174.700 0.106 0.000 1.048 99 T CA 1.329 63.469 62.100 0.067 0.000 1.139 99 T CB -0.287 68.615 68.868 0.057 0.000 0.874 99 T HN 1.687 nan 8.240 nan 0.000 0.455 100 G N 1.614 110.511 108.800 0.163 0.000 2.610 100 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.136 100 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.136 100 G C -0.742 174.369 174.900 0.351 0.000 1.070 100 G CA -0.799 44.487 45.100 0.310 0.000 0.812 100 G HN 0.473 nan 8.290 nan 0.000 0.495 101 N N 0.346 119.174 118.700 0.214 0.000 2.430 101 N HA 0.426 5.166 4.740 -0.000 0.000 0.265 101 N C -0.636 174.895 175.510 0.036 0.000 1.100 101 N CA -0.199 52.945 53.050 0.156 0.000 0.961 101 N CB 0.954 39.519 38.487 0.131 0.000 1.075 101 N HN 0.299 nan 8.380 nan 0.000 0.478 102 F N 1.583 121.431 119.950 -0.170 0.000 2.371 102 F HA 0.491 5.018 4.527 -0.000 0.000 0.363 102 F C 0.939 176.580 175.800 -0.266 0.000 1.122 102 F CA -0.510 57.215 58.000 -0.458 0.000 1.129 102 F CB 0.489 39.099 39.000 -0.650 0.000 1.173 102 F HN 0.396 nan 8.300 nan 0.000 0.489 103 G N 4.436 112.997 108.800 -0.399 0.000 2.491 103 G HA2 0.556 4.516 3.960 -0.000 0.000 0.327 103 G HA3 0.556 4.516 3.960 -0.000 0.000 0.327 103 G C -1.890 172.748 174.900 -0.436 0.000 1.189 103 G CA -0.398 44.510 45.100 -0.319 0.000 0.956 103 G HN 0.483 nan 8.290 nan 0.000 0.491 104 F N -1.295 118.538 119.950 -0.194 0.000 2.588 104 F HA 0.702 5.229 4.527 -0.000 0.000 0.314 104 F C 0.443 176.193 175.800 -0.083 0.000 1.069 104 F CA -0.487 57.465 58.000 -0.079 0.000 0.931 104 F CB 3.052 42.082 39.000 0.049 0.000 1.260 104 F HN 0.728 nan 8.300 nan 0.000 0.465 105 G N 3.747 112.672 108.800 0.208 0.000 2.532 105 G HA2 0.497 4.457 3.960 -0.000 0.000 0.300 105 G HA3 0.497 4.457 3.960 -0.000 0.000 0.300 105 G C -1.989 172.963 174.900 0.085 0.000 1.911 105 G CA -0.341 44.815 45.100 0.093 0.000 0.948 105 G HN 0.311 nan 8.290 nan 0.000 0.453 106 I N 2.237 122.854 120.570 0.078 0.000 2.411 106 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 106 I C 0.537 176.650 176.117 -0.007 0.000 1.012 106 I CA -0.673 60.649 61.300 0.037 0.000 1.119 106 I CB 1.689 39.700 38.000 0.018 0.000 1.261 106 I HN 0.518 nan 8.210 nan 0.000 0.448 107 D N 3.789 124.188 120.400 -0.001 0.000 2.269 107 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 107 D C 0.392 176.688 176.300 -0.006 0.000 0.963 107 D CA 1.111 55.114 54.000 0.005 0.000 0.864 107 D CB 0.467 41.289 40.800 0.037 0.000 0.936 107 D HN 0.391 nan 8.370 nan 0.000 0.505 108 E N -0.519 119.656 120.200 -0.041 0.000 1.881 108 E HA 0.045 4.395 4.350 -0.000 0.000 0.264 108 E C 0.381 176.915 176.600 -0.111 0.000 1.243 108 E CA 0.082 56.422 56.400 -0.099 0.000 0.965 108 E CB 0.003 29.657 29.700 -0.076 0.000 1.055 108 E HN 0.571 nan 8.360 nan 0.000 0.412 109 H N 1.004 119.993 119.070 -0.136 0.000 2.551 109 H HA 0.152 4.708 4.556 -0.000 0.000 0.266 109 H C 1.516 176.816 175.328 -0.047 0.000 0.964 109 H CA 0.214 56.150 56.048 -0.187 0.000 1.180 109 H CB 0.084 29.562 29.762 -0.475 0.000 1.408 109 H HN 0.511 nan 8.280 nan 0.000 0.563 110 I N 1.656 121.988 120.570 -0.398 0.000 2.761 110 I HA -0.173 3.997 4.170 -0.000 0.000 0.261 110 I C 1.620 177.686 176.117 -0.085 0.000 1.198 110 I CA 1.066 62.222 61.300 -0.241 0.000 1.482 110 I CB -0.070 37.767 38.000 -0.273 0.000 1.100 110 I HN 0.473 nan 8.210 nan 0.000 0.445 111 D N 0.904 121.258 120.400 -0.076 0.000 2.107 111 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 111 D C 0.932 177.218 176.300 -0.023 0.000 0.978 111 D CA 0.682 54.656 54.000 -0.044 0.000 0.852 111 D CB -0.270 40.501 40.800 -0.048 0.000 1.008 111 D HN 0.130 nan 8.370 nan 0.000 0.458 112 L N 0.294 121.504 121.223 -0.021 0.000 2.305 112 L HA 0.460 4.800 4.340 -0.000 0.000 0.284 112 L C 0.983 177.866 176.870 0.023 0.000 1.013 112 L CA 0.992 55.828 54.840 -0.008 0.000 0.819 112 L CB 0.556 42.593 42.059 -0.036 0.000 1.227 112 L HN 0.610 nan 8.230 nan 0.000 0.417 113 G N 5.829 114.648 108.800 0.031 0.000 4.315 113 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.280 113 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.280 113 G C 0.251 175.191 174.900 0.066 0.000 1.649 113 G CA 0.068 45.197 45.100 0.048 0.000 1.108 113 G HN 0.490 nan 8.290 nan 0.000 0.667 114 I N 2.042 122.676 120.570 0.106 0.000 2.970 114 I HA 0.606 4.776 4.170 -0.000 0.000 0.310 114 I C 0.702 176.920 176.117 0.168 0.000 1.010 114 I CA -0.295 61.105 61.300 0.167 0.000 1.228 114 I CB 1.028 39.195 38.000 0.278 0.000 1.433 114 I HN 0.409 nan 8.210 nan 0.000 0.573 115 K N 1.163 121.680 120.400 0.195 0.000 2.158 115 K HA 0.265 4.585 4.320 -0.000 0.000 0.243 115 K C 0.364 177.147 176.600 0.305 0.000 1.079 115 K CA -0.592 55.799 56.287 0.173 0.000 0.920 115 K CB 0.340 32.912 32.500 0.121 0.000 1.400 115 K HN 0.482 nan 8.250 nan 0.000 0.561 116 Y N 1.322 121.712 120.300 0.150 0.000 2.523 116 Y HA -0.062 4.488 4.550 -0.000 0.000 0.279 116 Y C 0.903 176.898 175.900 0.158 0.000 1.139 116 Y CA 1.190 59.425 58.100 0.225 0.000 1.296 116 Y CB 0.381 38.911 38.460 0.117 0.000 1.045 116 Y HN 0.602 nan 8.280 nan 0.000 0.538 117 D N 0.386 120.878 120.400 0.154 0.000 2.097 117 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 117 D C -0.656 175.648 176.300 0.008 0.000 0.984 117 D CA 1.254 55.299 54.000 0.075 0.000 0.826 117 D CB -1.284 39.560 40.800 0.074 0.000 0.973 117 D HN 0.291 nan 8.370 nan 0.000 0.460 118 P HA 0.076 nan 4.420 nan 0.000 0.241 118 P C -0.186 177.053 177.300 -0.102 0.000 1.191 118 P CA 0.471 63.555 63.100 -0.027 0.000 0.771 118 P CB 0.204 31.909 31.700 0.009 0.000 0.929 119 S N -1.317 114.286 115.700 -0.162 0.000 2.707 119 S HA 0.357 4.827 4.470 -0.000 0.000 0.276 119 S C 1.064 175.455 174.600 -0.348 0.000 1.179 119 S CA -0.634 57.371 58.200 -0.324 0.000 0.992 119 S CB 0.676 63.645 63.200 -0.384 0.000 1.030 119 S HN -0.140 nan 8.310 nan 0.000 0.554 120 I N 0.273 120.606 120.570 -0.394 0.000 2.685 120 I HA 0.319 4.489 4.170 -0.000 0.000 0.251 120 I C 1.488 177.465 176.117 -0.234 0.000 1.102 120 I CA 0.707 61.843 61.300 -0.274 0.000 1.442 120 I CB -0.444 37.400 38.000 -0.260 0.000 1.194 120 I HN 0.848 nan 8.210 nan 0.000 0.448 121 G N 0.641 109.298 108.800 -0.239 0.000 2.871 121 G HA2 0.481 4.441 3.960 -0.000 0.000 0.282 121 G HA3 0.481 4.441 3.960 -0.000 0.000 0.282 121 G C -0.818 174.134 174.900 0.087 0.000 1.212 121 G CA -0.622 44.450 45.100 -0.045 0.000 0.812 121 G HN 0.147 nan 8.290 nan 0.000 0.547 122 I N -1.033 119.717 120.570 0.301 0.000 2.823 122 I HA 0.823 4.993 4.170 -0.000 0.000 0.290 122 I C -0.374 176.002 176.117 0.432 0.000 1.091 122 I CA -0.550 61.011 61.300 0.435 0.000 1.365 122 I CB 1.056 39.258 38.000 0.337 0.000 1.427 122 I HN 0.694 nan 8.210 nan 0.000 0.583 123 F N 1.561 121.563 119.950 0.086 0.000 2.919 123 F HA 0.758 5.285 4.527 -0.000 0.000 0.330 123 F C -0.502 175.354 175.800 0.092 0.000 1.136 123 F CA -0.866 57.149 58.000 0.024 0.000 0.901 123 F CB 0.062 39.016 39.000 -0.077 0.000 1.321 123 F HN 0.805 nan 8.300 nan 0.000 0.449 124 G N 0.363 109.050 108.800 -0.189 0.000 3.217 124 G HA2 0.872 4.832 3.960 -0.000 0.000 0.213 124 G HA3 0.872 4.832 3.960 -0.000 0.000 0.213 124 G C -1.318 173.415 174.900 -0.279 0.000 1.294 124 G CA -0.648 44.286 45.100 -0.277 0.000 0.987 124 G HN 1.306 nan 8.290 nan 0.000 0.584 125 M N -0.522 118.998 119.600 -0.134 0.000 2.471 125 M HA 0.517 4.997 4.480 -0.000 0.000 0.284 125 M C -2.366 173.899 176.300 -0.059 0.000 1.203 125 M CA -0.824 54.408 55.300 -0.114 0.000 0.915 125 M CB 2.234 34.710 32.600 -0.207 0.000 1.734 125 M HN 0.327 nan 8.290 nan 0.000 0.485 126 D N 1.644 121.973 120.400 -0.119 0.000 2.229 126 D HA 0.718 5.358 4.640 -0.000 0.000 0.249 126 D C -1.576 174.622 176.300 -0.171 0.000 1.027 126 D CA 0.133 54.069 54.000 -0.107 0.000 0.923 126 D CB 1.333 42.025 40.800 -0.181 0.000 1.174 126 D HN 0.503 nan 8.370 nan 0.000 0.443 127 F N 1.036 120.904 119.950 -0.138 0.000 2.745 127 F HA 0.224 4.751 4.527 -0.000 0.000 0.343 127 F C -0.961 174.808 175.800 -0.052 0.000 1.196 127 F CA -1.079 56.916 58.000 -0.008 0.000 1.021 127 F CB 0.948 39.991 39.000 0.071 0.000 1.297 127 F HN 0.251 nan 8.300 nan 0.000 0.486 128 Y N 3.080 123.562 120.300 0.303 0.000 2.636 128 Y HA 0.331 4.881 4.550 -0.000 0.000 0.341 128 Y C 0.550 176.580 175.900 0.218 0.000 1.169 128 Y CA -0.977 57.253 58.100 0.217 0.000 1.498 128 Y CB 0.565 39.105 38.460 0.134 0.000 1.362 128 Y HN 0.369 nan 8.280 nan 0.000 0.494 129 V N 2.256 122.370 119.914 0.333 0.000 2.169 129 V HA 0.404 4.524 4.120 -0.000 0.000 0.271 129 V C 0.235 176.437 176.094 0.179 0.000 1.372 129 V CA -0.864 61.580 62.300 0.241 0.000 1.348 129 V CB -1.281 30.677 31.823 0.224 0.000 1.379 129 V HN 0.384 nan 8.190 nan 0.000 0.491 130 V N 0.964 120.995 119.914 0.195 0.000 3.513 130 V HA 0.849 4.969 4.120 -0.000 0.000 0.297 130 V C -0.090 176.085 176.094 0.135 0.000 1.058 130 V CA -0.848 61.558 62.300 0.176 0.000 1.003 130 V CB 1.658 33.587 31.823 0.178 0.000 1.236 130 V HN 0.548 nan 8.190 nan 0.000 0.436 131 M N 1.192 120.871 119.600 0.132 0.000 2.324 131 M HA 0.445 4.925 4.480 -0.000 0.000 0.288 131 M C -0.979 175.374 176.300 0.089 0.000 1.097 131 M CA -0.098 55.265 55.300 0.106 0.000 0.928 131 M CB 1.636 34.306 32.600 0.117 0.000 1.648 131 M HN 0.682 nan 8.290 nan 0.000 0.460 132 N N 2.506 121.247 118.700 0.068 0.000 3.124 132 N HA 0.485 5.225 4.740 -0.000 0.000 0.284 132 N C -1.034 174.504 175.510 0.047 0.000 1.209 132 N CA -0.422 52.660 53.050 0.054 0.000 1.149 132 N CB 0.186 38.700 38.487 0.045 0.000 1.434 132 N HN 0.323 nan 8.380 nan 0.000 0.529 133 R N 0.961 121.491 120.500 0.050 0.000 2.560 133 R HA 0.379 4.719 4.340 -0.000 0.000 0.267 133 R C -3.030 173.293 176.300 0.039 0.000 1.150 133 R CA -1.647 54.477 56.100 0.039 0.000 0.997 133 R CB 1.031 31.352 30.300 0.035 0.000 1.250 133 R HN 0.089 nan 8.270 nan 0.000 0.433 134 P HA 0.432 nan 4.420 nan 0.000 0.271 134 P C -0.682 176.633 177.300 0.025 0.000 1.216 134 P CA 0.453 63.571 63.100 0.029 0.000 0.771 134 P CB 1.112 32.824 31.700 0.020 0.000 0.864 135 G N 1.910 110.728 108.800 0.030 0.000 2.785 135 G HA2 0.070 4.030 3.960 -0.000 0.000 0.686 135 G HA3 0.070 4.030 3.960 -0.000 0.000 0.686 135 G C 0.633 175.541 174.900 0.012 0.000 1.155 135 G CA -0.333 44.778 45.100 0.018 0.000 0.760 135 G HN 0.527 nan 8.290 nan 0.000 0.624 136 A N 1.536 124.355 122.820 -0.002 0.000 2.209 136 A HA 0.177 4.497 4.320 -0.000 0.000 0.212 136 A C 2.280 179.762 177.584 -0.169 0.000 1.158 136 A CA 1.867 53.871 52.037 -0.055 0.000 0.742 136 A CB -0.157 18.819 19.000 -0.039 0.000 0.790 136 A HN 0.770 nan 8.150 nan 0.000 0.472 137 R N -1.154 119.285 120.500 -0.101 0.000 2.153 137 R HA 0.049 4.389 4.340 -0.000 0.000 0.218 137 R C 1.519 177.768 176.300 -0.085 0.000 1.072 137 R CA 1.303 57.341 56.100 -0.103 0.000 0.990 137 R CB -0.181 30.084 30.300 -0.059 0.000 0.889 137 R HN 0.371 nan 8.270 nan 0.000 0.452 138 V N -0.193 119.692 119.914 -0.049 0.000 3.085 138 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 138 V C 2.154 178.250 176.094 0.004 0.000 1.114 138 V CA 1.598 63.888 62.300 -0.017 0.000 1.108 138 V CB 0.078 31.901 31.823 0.001 0.000 0.798 138 V HN 0.459 nan 8.190 nan 0.000 0.471 139 T N -0.866 113.703 114.554 0.024 0.000 2.857 139 T HA -0.224 4.126 4.350 -0.000 0.000 0.266 139 T C 1.922 176.697 174.700 0.126 0.000 1.048 139 T CA 1.372 63.538 62.100 0.111 0.000 1.139 139 T CB -0.322 68.682 68.868 0.226 0.000 0.874 139 T HN 0.347 nan 8.240 nan 0.000 0.455 140 R N 0.761 121.217 120.500 -0.073 0.000 2.280 140 R HA 0.142 4.482 4.340 -0.000 0.000 0.207 140 R C 2.706 178.985 176.300 -0.036 0.000 1.043 140 R CA 0.447 56.439 56.100 -0.180 0.000 1.006 140 R CB -0.158 29.767 30.300 -0.624 0.000 0.885 140 R HN 0.453 nan 8.270 nan 0.000 0.467 141 R N 0.499 120.987 120.500 -0.021 0.000 2.075 141 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 141 R C 1.971 178.283 176.300 0.020 0.000 1.126 141 R CA 1.758 57.856 56.100 -0.003 0.000 0.963 141 R CB -0.031 30.266 30.300 -0.005 0.000 0.858 141 R HN -0.067 nan 8.270 nan 0.000 0.435 142 K N 0.665 121.087 120.400 0.037 0.000 2.057 142 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 142 K C 1.955 178.573 176.600 0.030 0.000 1.050 142 K CA 1.548 57.856 56.287 0.036 0.000 0.935 142 K CB 0.020 32.548 32.500 0.046 0.000 0.715 142 K HN 0.163 nan 8.250 nan 0.000 0.439 143 R N -0.378 120.153 120.500 0.053 0.000 2.153 143 R HA -0.003 4.337 4.340 -0.000 0.000 0.218 143 R C 2.538 178.857 176.300 0.031 0.000 1.072 143 R CA 1.187 57.300 56.100 0.021 0.000 0.990 143 R CB -0.394 29.925 30.300 0.031 0.000 0.889 143 R HN 0.508 nan 8.270 nan 0.000 0.452 144 C N 0.772 120.099 119.300 0.046 0.000 2.495 144 C HA 0.154 4.614 4.460 -0.000 0.000 0.275 144 C C 2.285 177.289 174.990 0.025 0.000 1.392 144 C CA -0.241 58.800 59.018 0.038 0.000 1.766 144 C CB -0.367 27.392 27.740 0.031 0.000 1.933 144 C HN 0.395 nan 8.230 nan 0.000 0.519 145 K N 1.445 121.856 120.400 0.019 0.000 2.228 145 K HA 0.130 4.450 4.320 -0.000 0.000 0.202 145 K C 1.965 178.573 176.600 0.013 0.000 1.051 145 K CA 1.660 57.955 56.287 0.014 0.000 0.960 145 K CB -0.620 31.887 32.500 0.012 0.000 0.743 145 K HN 0.446 nan 8.250 nan 0.000 0.458 146 G N 0.935 109.742 108.800 0.012 0.000 2.880 146 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.209 146 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.209 146 G C -0.056 174.856 174.900 0.020 0.000 1.157 146 G CA 0.260 45.366 45.100 0.010 0.000 0.779 146 G HN 0.359 nan 8.290 nan 0.000 0.539 147 T N 0.033 114.604 114.554 0.027 0.000 1.654 147 T HA -0.158 4.192 4.350 -0.000 0.000 0.631 147 T C 0.251 174.994 174.700 0.071 0.000 0.940 147 T CA 0.416 62.542 62.100 0.043 0.000 3.353 147 T CB -1.488 67.400 68.868 0.034 0.000 1.933 147 T HN 1.129 nan 8.240 nan 0.000 0.395 148 V N 2.987 122.944 119.914 0.071 0.000 3.302 148 V HA 1.008 5.128 4.120 -0.000 0.000 0.316 148 V C 1.174 177.368 176.094 0.167 0.000 1.111 148 V CA -0.188 62.171 62.300 0.099 0.000 1.029 148 V CB 1.695 33.495 31.823 -0.038 0.000 1.170 148 V HN 1.132 nan 8.190 nan 0.000 0.452 149 G N 1.440 110.389 108.800 0.248 0.000 2.444 149 G HA2 0.305 4.265 3.960 -0.000 0.000 0.303 149 G HA3 0.305 4.265 3.960 -0.000 0.000 0.303 149 G C -0.215 174.788 174.900 0.171 0.000 1.032 149 G CA -0.457 44.792 45.100 0.247 0.000 1.137 149 G HN 0.688 nan 8.290 nan 0.000 0.430 150 N N 0.956 119.725 118.700 0.116 0.000 2.456 150 N HA 0.214 4.954 4.740 -0.000 0.000 0.296 150 N C 0.375 175.882 175.510 -0.005 0.000 1.102 150 N CA -0.395 52.718 53.050 0.104 0.000 0.924 150 N CB 1.768 40.320 38.487 0.107 0.000 1.186 150 N HN 0.442 nan 8.380 nan 0.000 0.492 151 S N 1.928 117.622 115.700 -0.010 0.000 3.513 151 S HA 0.147 4.617 4.470 -0.000 0.000 0.209 151 S C -0.036 174.508 174.600 -0.093 0.000 1.446 151 S CA -0.477 57.652 58.200 -0.117 0.000 1.150 151 S CB -0.604 62.580 63.200 -0.028 0.000 1.266 151 S HN 0.597 nan 8.310 nan 0.000 0.502 152 H N 0.000 119.101 119.070 0.052 0.000 2.539 152 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 152 H CA 0.000 56.070 56.048 0.036 0.000 1.023 152 H CB 0.000 29.777 29.762 0.025 0.000 1.292 152 H HN 0.000 nan 8.280 nan 0.000 0.496