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_I DATA FIRST_RESID 4 DATA SEQUENCE RPARCYRYQK NKPYPKSRYN RAVPDSKIRI YDLGKKKATV DEFPLCVHLV DATA SEQUENCE SNELEQLSSE ALEAARICAN KYMTTVSGRD AFHLRVRVHP FHVLRINKML DATA SEQUENCE SCAGADRLQQ GMRGAWGKPH GLAARVDIGQ IIFSVRTKDS NKDVVVEGLR DATA SEQUENCE RARYKFPGQQ KIILS 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.155 176.300 -0.242 0.000 0.893 4 R CA 0.000 55.909 56.100 -0.319 0.000 0.921 4 R CB 0.000 29.957 30.300 -0.572 0.000 0.687 5 P HA 0.304 nan 4.420 nan 0.000 0.286 5 P C 0.388 177.641 177.300 -0.078 0.000 1.293 5 P CA -0.465 62.596 63.100 -0.065 0.000 0.770 5 P CB 0.699 32.376 31.700 -0.039 0.000 1.206 6 A N -0.754 122.110 122.820 0.075 0.000 2.251 6 A HA -0.003 4.317 4.320 0.001 0.000 0.209 6 A C 2.277 179.903 177.584 0.070 0.000 1.187 6 A CA 0.410 52.551 52.037 0.173 0.000 0.823 6 A CB -0.813 18.301 19.000 0.190 0.000 0.846 6 A HN 0.589 nan 8.150 nan 0.000 0.486 7 R N -0.606 119.893 120.500 -0.003 0.000 2.081 7 R HA -0.138 4.203 4.340 0.001 0.000 0.235 7 R C 0.448 176.728 176.300 -0.033 0.000 1.131 7 R CA 1.974 58.059 56.100 -0.025 0.000 0.960 7 R CB -0.388 29.894 30.300 -0.030 0.000 0.856 7 R HN 0.430 nan 8.270 nan 0.000 0.436 8 C N 1.004 120.239 119.300 -0.107 0.000 2.294 8 C HA 0.309 4.769 4.460 0.001 0.000 0.348 8 C C -0.893 173.908 174.990 -0.315 0.000 1.355 8 C CA -0.569 58.347 59.018 -0.170 0.000 1.774 8 C CB -1.383 26.219 27.740 -0.230 0.000 2.259 8 C HN 0.423 nan 8.230 nan 0.000 0.570 9 Y N -0.539 119.776 120.300 0.026 0.000 2.685 9 Y HA 0.251 4.802 4.550 0.001 0.000 0.284 9 Y C 1.205 177.112 175.900 0.012 0.000 0.944 9 Y CA -0.491 57.625 58.100 0.027 0.000 1.107 9 Y CB -0.499 37.968 38.460 0.012 0.000 1.188 9 Y HN 0.253 nan 8.280 nan 0.000 0.635 10 R N -0.675 119.893 120.500 0.113 0.000 1.981 10 R HA 0.187 4.528 4.340 0.001 0.000 0.207 10 R C 0.138 176.421 176.300 -0.030 0.000 1.375 10 R CA 0.633 56.694 56.100 -0.065 0.000 1.068 10 R CB 0.039 30.144 30.300 -0.325 0.000 0.890 10 R HN 0.171 nan 8.270 nan 0.000 0.481 11 Y N 0.419 120.765 120.300 0.076 0.000 2.677 11 Y HA 0.216 4.767 4.550 0.001 0.000 0.428 11 Y C -0.264 175.672 175.900 0.060 0.000 1.390 11 Y CA -0.411 57.724 58.100 0.059 0.000 1.815 11 Y CB 0.260 38.744 38.460 0.039 0.000 1.738 11 Y HN 0.234 nan 8.280 nan 0.000 0.662 12 Q N 0.156 120.107 119.800 0.251 0.000 2.795 12 Q HA 0.249 4.589 4.340 0.001 0.000 0.220 12 Q C -1.127 174.920 176.000 0.078 0.000 0.795 12 Q CA -0.682 55.198 55.803 0.129 0.000 0.875 12 Q CB 0.910 29.691 28.738 0.073 0.000 1.467 12 Q HN 0.803 nan 8.270 nan 0.000 0.449 13 K N 1.160 121.599 120.400 0.065 0.000 2.387 13 K HA 0.144 4.465 4.320 0.001 0.000 0.198 13 K C -0.104 176.527 176.600 0.051 0.000 1.022 13 K CA -0.398 55.912 56.287 0.038 0.000 1.128 13 K CB 0.467 32.980 32.500 0.021 0.000 0.853 13 K HN 0.319 nan 8.250 nan 0.000 0.523 14 N N 2.647 121.388 118.700 0.068 0.000 2.405 14 N HA 0.039 4.780 4.740 0.001 0.000 0.260 14 N C -0.834 174.676 175.510 0.000 0.000 1.152 14 N CA 0.223 53.322 53.050 0.081 0.000 0.948 14 N CB 0.707 39.281 38.487 0.145 0.000 1.111 14 N HN 0.136 nan 8.380 nan 0.000 0.485 15 K N 2.979 123.397 120.400 0.030 0.000 2.132 15 K HA 0.532 4.853 4.320 0.001 0.000 0.241 15 K C -2.175 174.431 176.600 0.009 0.000 1.000 15 K CA -1.693 54.596 56.287 0.002 0.000 0.911 15 K CB 0.127 32.647 32.500 0.033 0.000 1.093 15 K HN 0.346 nan 8.250 nan 0.000 0.460 16 P HA 0.142 nan 4.420 nan 0.000 0.272 16 P C -1.237 176.274 177.300 0.351 0.000 1.230 16 P CA 0.118 63.273 63.100 0.091 0.000 0.788 16 P CB 0.219 31.957 31.700 0.062 0.000 0.949 17 Y N 3.034 123.535 120.300 0.335 0.000 2.266 17 Y HA 0.270 4.821 4.550 0.001 0.000 0.321 17 Y C -2.691 173.370 175.900 0.267 0.000 1.194 17 Y CA -1.000 57.275 58.100 0.292 0.000 1.430 17 Y CB 1.593 40.246 38.460 0.322 0.000 1.240 17 Y HN 0.318 nan 8.280 nan 0.000 0.420 18 P HA 0.169 nan 4.420 nan 0.000 0.466 18 P C -0.703 176.580 177.300 -0.028 0.000 1.242 18 P CA -0.160 62.924 63.100 -0.026 0.000 1.899 18 P CB 0.941 32.716 31.700 0.125 0.000 1.571 19 K N 0.285 120.673 120.400 -0.020 0.000 2.098 19 K HA 0.530 4.851 4.320 0.001 0.000 0.257 19 K C 1.310 177.918 176.600 0.014 0.000 0.999 19 K CA 0.014 56.327 56.287 0.044 0.000 0.924 19 K CB 0.457 33.050 32.500 0.155 0.000 1.028 19 K HN -0.328 nan 8.250 nan 0.000 0.466 20 S N 1.251 116.958 115.700 0.012 0.000 2.446 20 S HA 0.054 4.525 4.470 0.001 0.000 0.225 20 S C 1.492 176.058 174.600 -0.057 0.000 1.016 20 S CA 0.532 58.723 58.200 -0.014 0.000 0.943 20 S CB -0.061 63.134 63.200 -0.008 0.000 0.786 20 S HN 0.444 nan 8.310 nan 0.000 0.508 21 R N 0.278 120.712 120.500 -0.111 0.000 2.061 21 R HA -0.004 4.336 4.340 0.001 0.000 0.230 21 R C 0.085 176.170 176.300 -0.359 0.000 1.140 21 R CA 1.075 56.978 56.100 -0.327 0.000 0.940 21 R CB -0.264 29.659 30.300 -0.630 0.000 0.839 21 R HN 0.381 nan 8.270 nan 0.000 0.429 22 Y N 1.090 121.410 120.300 0.033 0.000 2.821 22 Y HA 0.309 4.859 4.550 0.001 0.000 0.331 22 Y C -0.173 175.780 175.900 0.087 0.000 1.251 22 Y CA -0.471 57.670 58.100 0.068 0.000 1.494 22 Y CB 0.108 38.627 38.460 0.100 0.000 1.493 22 Y HN 0.091 nan 8.280 nan 0.000 0.496 23 N N 1.393 120.181 118.700 0.147 0.000 2.521 23 N HA 0.178 4.918 4.740 0.001 0.000 0.269 23 N C -0.826 174.753 175.510 0.116 0.000 1.079 23 N CA -0.649 52.483 53.050 0.137 0.000 0.980 23 N CB 1.257 39.746 38.487 0.003 0.000 1.667 23 N HN 0.538 nan 8.380 nan 0.000 0.498 24 R N 2.193 122.792 120.500 0.166 0.000 3.541 24 R HA 0.415 4.756 4.340 0.001 0.000 0.277 24 R C -0.173 176.196 176.300 0.115 0.000 1.539 24 R CA 0.231 56.408 56.100 0.129 0.000 1.338 24 R CB -0.123 30.264 30.300 0.145 0.000 1.343 24 R HN 0.668 nan 8.270 nan 0.000 0.623 25 A N -0.376 122.495 122.820 0.085 0.000 2.435 25 A HA -0.127 4.194 4.320 0.001 0.000 0.686 25 A C 0.133 177.751 177.584 0.058 0.000 0.138 25 A CA -0.131 51.939 52.037 0.056 0.000 0.024 25 A CB -1.353 17.675 19.000 0.046 0.000 3.974 25 A HN 0.286 nan 8.150 nan 0.000 0.548 26 V N 1.493 121.422 119.914 0.026 0.000 2.904 26 V HA 0.904 5.024 4.120 0.001 0.000 0.305 26 V C -0.591 175.509 176.094 0.010 0.000 1.067 26 V CA -0.816 61.490 62.300 0.009 0.000 1.044 26 V CB 0.378 32.189 31.823 -0.021 0.000 1.050 26 V HN 1.196 nan 8.190 nan 0.000 0.475 27 P HA 0.350 nan 4.420 nan 0.000 0.279 27 P C -0.834 176.460 177.300 -0.011 0.000 1.282 27 P CA -0.458 62.645 63.100 0.005 0.000 0.788 27 P CB 0.537 32.243 31.700 0.011 0.000 1.139 28 D N -0.557 119.837 120.400 -0.010 0.000 2.313 28 D HA 0.208 4.848 4.640 0.001 0.000 0.247 28 D C 0.498 176.778 176.300 -0.033 0.000 1.094 28 D CA 0.136 54.125 54.000 -0.019 0.000 0.925 28 D CB 1.006 41.799 40.800 -0.012 0.000 1.188 28 D HN 0.400 nan 8.370 nan 0.000 0.430 29 S N 0.244 115.920 115.700 -0.039 0.000 2.745 29 S HA 0.330 4.800 4.470 0.001 0.000 0.292 29 S C 0.763 175.337 174.600 -0.043 0.000 1.133 29 S CA -0.725 57.444 58.200 -0.053 0.000 0.998 29 S CB 2.234 65.398 63.200 -0.059 0.000 1.087 29 S HN 0.318 nan 8.310 nan 0.000 0.551 30 K N -0.336 120.034 120.400 -0.050 0.000 2.262 30 K HA 0.278 4.599 4.320 0.001 0.000 0.200 30 K C 0.091 176.675 176.600 -0.028 0.000 1.049 30 K CA 0.274 56.538 56.287 -0.038 0.000 0.979 30 K CB -0.293 32.181 32.500 -0.043 0.000 0.773 30 K HN 0.594 nan 8.250 nan 0.000 0.474 31 I N 2.411 122.962 120.570 -0.032 0.000 2.742 31 I HA -0.123 4.048 4.170 0.001 0.000 0.287 31 I C 1.627 177.753 176.117 0.014 0.000 1.186 31 I CA 0.334 61.625 61.300 -0.015 0.000 1.417 31 I CB 0.399 38.386 38.000 -0.022 0.000 1.377 31 I HN 0.179 nan 8.210 nan 0.000 0.556 32 R N 6.977 127.491 120.500 0.024 0.000 2.087 32 R HA 0.378 4.718 4.340 0.001 0.000 0.213 32 R C 0.397 176.728 176.300 0.052 0.000 1.137 32 R CA 0.475 56.591 56.100 0.027 0.000 1.022 32 R CB 0.644 30.955 30.300 0.020 0.000 0.920 32 R HN 0.674 nan 8.270 nan 0.000 0.451 33 I N -0.412 120.211 120.570 0.088 0.000 2.918 33 I HA 0.196 4.367 4.170 0.001 0.000 0.301 33 I C -0.799 175.447 176.117 0.215 0.000 1.312 33 I CA -1.040 60.335 61.300 0.125 0.000 1.007 33 I CB 1.793 39.837 38.000 0.072 0.000 1.281 33 I HN 0.043 nan 8.210 nan 0.000 0.440 34 Y N 1.882 122.145 120.300 -0.061 0.000 2.483 34 Y HA 0.246 4.797 4.550 0.001 0.000 0.243 34 Y C 0.393 176.256 175.900 -0.062 0.000 1.024 34 Y CA 0.476 58.532 58.100 -0.073 0.000 1.091 34 Y CB -0.319 38.084 38.460 -0.096 0.000 1.034 34 Y HN 0.391 nan 8.280 nan 0.000 0.475 35 D N 0.639 121.112 120.400 0.122 0.000 2.345 35 D HA 0.387 5.027 4.640 0.001 0.000 0.247 35 D C -0.937 175.357 176.300 -0.010 0.000 1.108 35 D CA 0.226 54.208 54.000 -0.031 0.000 0.894 35 D CB 1.290 42.093 40.800 0.004 0.000 1.203 35 D HN 0.045 nan 8.370 nan 0.000 0.430 36 L N 0.730 121.907 121.223 -0.076 0.000 2.505 36 L HA 0.587 4.927 4.340 0.001 0.000 0.259 36 L C 0.626 177.296 176.870 -0.332 0.000 0.952 36 L CA 0.378 55.185 54.840 -0.056 0.000 0.840 36 L CB 1.723 43.833 42.059 0.084 0.000 1.358 36 L HN 0.573 nan 8.230 nan 0.000 0.409 37 G N 2.940 111.498 108.800 -0.404 0.000 4.794 37 G HA2 -0.217 3.743 3.960 0.001 0.000 0.275 37 G HA3 -0.217 3.743 3.960 0.001 0.000 0.275 37 G C -0.471 174.212 174.900 -0.361 0.000 1.648 37 G CA 0.043 44.615 45.100 -0.880 0.000 1.154 37 G HN 0.667 nan 8.290 nan 0.000 0.680 38 K N 1.094 121.351 120.400 -0.239 0.000 2.130 38 K HA 0.697 5.017 4.320 0.001 0.000 0.268 38 K C 0.967 177.642 176.600 0.125 0.000 0.983 38 K CA -0.031 56.269 56.287 0.022 0.000 0.893 38 K CB 1.797 34.401 32.500 0.173 0.000 1.066 38 K HN 0.416 nan 8.250 nan 0.000 0.450 39 K N 1.671 122.119 120.400 0.080 0.000 2.172 39 K HA 0.001 4.322 4.320 0.001 0.000 0.203 39 K C 1.541 178.188 176.600 0.080 0.000 1.040 39 K CA 0.395 56.745 56.287 0.106 0.000 0.974 39 K CB 0.123 32.651 32.500 0.048 0.000 0.857 39 K HN 0.296 nan 8.250 nan 0.000 0.464 40 K N 1.408 121.813 120.400 0.009 0.000 1.977 40 K HA -0.086 4.234 4.320 0.001 0.000 0.218 40 K C 0.097 176.631 176.600 -0.109 0.000 1.051 40 K CA 1.623 57.883 56.287 -0.044 0.000 0.953 40 K CB -0.620 31.844 32.500 -0.061 0.000 0.727 40 K HN 0.195 nan 8.250 nan 0.000 0.445 41 A N 1.381 124.101 122.820 -0.167 0.000 2.310 41 A HA 0.297 4.617 4.320 0.001 0.000 0.300 41 A C 0.781 178.153 177.584 -0.353 0.000 1.269 41 A CA -0.217 51.646 52.037 -0.290 0.000 0.909 41 A CB 0.500 19.151 19.000 -0.582 0.000 1.144 41 A HN 0.448 nan 8.150 nan 0.000 0.540 42 T N 1.664 116.023 114.554 -0.324 0.000 2.896 42 T HA 0.006 4.357 4.350 0.001 0.000 0.238 42 T C 1.309 175.998 174.700 -0.019 0.000 1.045 42 T CA 1.543 63.448 62.100 -0.325 0.000 1.248 42 T CB -0.160 68.639 68.868 -0.115 0.000 0.955 42 T HN 0.354 nan 8.240 nan 0.000 0.416 43 V N 1.778 121.685 119.914 -0.012 0.000 3.483 43 V HA 0.141 4.262 4.120 0.001 0.000 0.301 43 V C 1.666 177.734 176.094 -0.043 0.000 1.389 43 V CA 0.037 62.358 62.300 0.035 0.000 1.101 43 V CB 0.180 32.030 31.823 0.044 0.000 0.971 43 V HN 0.354 nan 8.190 nan 0.000 0.434 44 D N 2.050 122.365 120.400 -0.140 0.000 2.081 44 D HA -0.181 4.459 4.640 0.001 0.000 0.194 44 D C 1.938 178.083 176.300 -0.258 0.000 0.986 44 D CA 1.787 55.676 54.000 -0.184 0.000 0.837 44 D CB 0.175 40.850 40.800 -0.208 0.000 0.985 44 D HN 0.502 nan 8.370 nan 0.000 0.448 45 E N -1.523 118.356 120.200 -0.534 0.000 2.435 45 E HA 0.030 4.380 4.350 0.001 0.000 0.195 45 E C -0.026 176.314 176.600 -0.433 0.000 1.029 45 E CA 0.054 56.078 56.400 -0.627 0.000 0.865 45 E CB 0.197 29.264 29.700 -1.055 0.000 0.833 45 E HN 0.330 nan 8.360 nan 0.000 0.510 46 F N 1.205 121.144 119.950 -0.019 0.000 2.564 46 F HA 0.244 4.772 4.527 0.001 0.000 0.368 46 F C -1.809 173.995 175.800 0.006 0.000 1.127 46 F CA -2.131 55.871 58.000 0.003 0.000 1.170 46 F CB 1.641 40.648 39.000 0.012 0.000 1.397 46 F HN -0.097 nan 8.300 nan 0.000 0.493 47 P HA -0.031 nan 4.420 nan 0.000 0.249 47 P C 0.000 177.353 177.300 0.089 0.000 1.229 47 P CA 0.650 63.807 63.100 0.095 0.000 0.788 47 P CB 1.111 32.846 31.700 0.058 0.000 1.072 48 L N 0.073 121.366 121.223 0.116 0.000 2.334 48 L HA 0.582 4.922 4.340 0.001 0.000 0.276 48 L C -1.103 175.806 176.870 0.065 0.000 1.014 48 L CA -0.599 54.284 54.840 0.072 0.000 0.815 48 L CB 1.838 43.939 42.059 0.070 0.000 1.268 48 L HN -0.091 nan 8.230 nan 0.000 0.428 49 C N 3.548 122.863 119.300 0.024 0.000 3.241 49 C HA 0.795 5.256 4.460 0.001 0.000 0.312 49 C C -0.892 174.102 174.990 0.006 0.000 1.350 49 C CA -0.313 58.718 59.018 0.022 0.000 1.415 49 C CB 2.029 29.761 27.740 -0.013 0.000 1.770 49 C HN 0.643 nan 8.230 nan 0.000 0.466 50 V N 3.065 123.017 119.914 0.063 0.000 2.588 50 V HA 0.510 4.630 4.120 0.001 0.000 0.304 50 V C -0.543 175.683 176.094 0.220 0.000 1.042 50 V CA -0.444 61.906 62.300 0.082 0.000 0.877 50 V CB 1.581 33.452 31.823 0.080 0.000 0.996 50 V HN 0.919 nan 8.190 nan 0.000 0.425 51 H N 3.438 122.548 119.070 0.068 0.000 2.472 51 H HA 0.462 5.018 4.556 0.001 0.000 0.338 51 H C -0.733 174.641 175.328 0.077 0.000 1.133 51 H CA -0.927 55.168 56.048 0.078 0.000 1.216 51 H CB 2.422 32.223 29.762 0.066 0.000 1.497 51 H HN 0.459 nan 8.280 nan 0.000 0.500 52 L N 5.031 126.377 121.223 0.206 0.000 2.512 52 L HA 0.184 4.525 4.340 0.001 0.000 0.247 52 L C -0.956 175.971 176.870 0.095 0.000 1.204 52 L CA -0.286 54.641 54.840 0.145 0.000 1.153 52 L CB -0.315 41.879 42.059 0.224 0.000 1.415 52 L HN 0.328 nan 8.230 nan 0.000 0.406 53 V N 2.108 122.069 119.914 0.078 0.000 2.555 53 V HA 0.246 4.367 4.120 0.001 0.000 0.286 53 V C 0.895 176.991 176.094 0.004 0.000 1.044 53 V CA -0.288 62.047 62.300 0.058 0.000 1.026 53 V CB 0.968 32.839 31.823 0.079 0.000 0.981 53 V HN 0.714 nan 8.190 nan 0.000 0.480 54 S N 3.588 119.293 115.700 0.008 0.000 2.564 54 S HA 0.066 4.536 4.470 0.001 0.000 0.278 54 S C 1.156 175.745 174.600 -0.017 0.000 1.333 54 S CA -0.298 57.885 58.200 -0.027 0.000 1.048 54 S CB 0.560 63.778 63.200 0.030 0.000 0.900 54 S HN 0.862 nan 8.310 nan 0.000 0.505 55 N N 1.553 120.229 118.700 -0.040 0.000 2.395 55 N HA -0.053 4.688 4.740 0.001 0.000 0.175 55 N C 0.289 175.798 175.510 -0.001 0.000 1.029 55 N CA 0.569 53.607 53.050 -0.020 0.000 0.897 55 N CB 0.265 38.731 38.487 -0.035 0.000 0.991 55 N HN 0.756 nan 8.380 nan 0.000 0.441 56 E N -0.237 119.960 120.200 -0.004 0.000 2.339 56 E HA 0.257 4.608 4.350 0.001 0.000 0.262 56 E C -1.126 175.500 176.600 0.043 0.000 0.934 56 E CA -0.751 55.660 56.400 0.019 0.000 0.802 56 E CB 1.080 30.772 29.700 -0.014 0.000 1.275 56 E HN -0.023 nan 8.360 nan 0.000 0.427 57 L N 1.419 122.683 121.223 0.068 0.000 2.426 57 L HA 0.365 4.705 4.340 0.001 0.000 0.255 57 L C 0.056 176.981 176.870 0.091 0.000 1.080 57 L CA 0.070 54.957 54.840 0.077 0.000 0.960 57 L CB 0.399 42.505 42.059 0.077 0.000 1.326 57 L HN 0.409 nan 8.230 nan 0.000 0.441 58 E N 0.689 120.937 120.200 0.079 0.000 2.243 58 E HA 0.464 4.815 4.350 0.001 0.000 0.260 58 E C -0.711 175.935 176.600 0.077 0.000 0.985 58 E CA -0.914 55.528 56.400 0.071 0.000 0.858 58 E CB 1.578 31.323 29.700 0.074 0.000 1.210 58 E HN 0.350 nan 8.360 nan 0.000 0.411 59 Q N 1.375 121.218 119.800 0.071 0.000 2.360 59 Q HA 0.285 4.626 4.340 0.001 0.000 0.254 59 Q C -0.742 175.270 176.000 0.019 0.000 0.975 59 Q CA -0.275 55.556 55.803 0.048 0.000 0.912 59 Q CB 1.139 29.920 28.738 0.071 0.000 1.212 59 Q HN 0.300 nan 8.270 nan 0.000 0.452 60 L N 2.716 123.900 121.223 -0.064 0.000 2.363 60 L HA 0.183 4.523 4.340 0.001 0.000 0.286 60 L C 0.119 176.889 176.870 -0.167 0.000 1.106 60 L CA -0.038 54.694 54.840 -0.180 0.000 0.859 60 L CB 0.791 42.549 42.059 -0.502 0.000 1.223 60 L HN 0.567 nan 8.230 nan 0.000 0.446 61 S N 1.556 117.172 115.700 -0.141 0.000 2.579 61 S HA -0.006 4.464 4.470 0.001 0.000 0.275 61 S C 1.444 175.924 174.600 -0.200 0.000 1.345 61 S CA 0.065 58.132 58.200 -0.223 0.000 1.031 61 S CB 1.200 64.151 63.200 -0.416 0.000 0.892 61 S HN 0.822 nan 8.310 nan 0.000 0.529 62 S N 2.331 117.906 115.700 -0.208 0.000 2.507 62 S HA -0.070 4.400 4.470 0.001 0.000 0.235 62 S C 1.429 175.950 174.600 -0.131 0.000 0.988 62 S CA 0.994 59.097 58.200 -0.162 0.000 0.944 62 S CB -0.345 62.764 63.200 -0.151 0.000 0.762 62 S HN 0.769 nan 8.310 nan 0.000 0.526 63 E N 2.436 122.549 120.200 -0.145 0.000 2.015 63 E HA 0.080 4.431 4.350 0.001 0.000 0.191 63 E C 2.127 178.701 176.600 -0.043 0.000 0.991 63 E CA 1.539 57.885 56.400 -0.089 0.000 0.802 63 E CB -0.751 28.897 29.700 -0.087 0.000 0.759 63 E HN 0.615 nan 8.360 nan 0.000 0.447 64 A N 0.100 122.900 122.820 -0.033 0.000 2.067 64 A HA 0.033 4.354 4.320 0.001 0.000 0.217 64 A C 2.183 179.776 177.584 0.014 0.000 1.156 64 A CA 0.548 52.590 52.037 0.009 0.000 0.683 64 A CB -0.497 18.526 19.000 0.037 0.000 0.808 64 A HN 0.357 nan 8.150 nan 0.000 0.455 65 L N -0.580 120.627 121.223 -0.027 0.000 2.027 65 L HA -0.170 4.170 4.340 0.001 0.000 0.206 65 L C 2.520 179.426 176.870 0.059 0.000 1.074 65 L CA 2.226 57.070 54.840 0.007 0.000 0.745 65 L CB -0.131 41.850 42.059 -0.130 0.000 0.898 65 L HN 0.496 nan 8.230 nan 0.000 0.433 66 E N -0.017 120.179 120.200 -0.007 0.000 2.107 66 E HA -0.165 4.186 4.350 0.001 0.000 0.191 66 E C 1.961 178.555 176.600 -0.009 0.000 0.982 66 E CA 1.331 57.727 56.400 -0.007 0.000 0.809 66 E CB -0.104 29.582 29.700 -0.024 0.000 0.756 66 E HN 0.505 nan 8.360 nan 0.000 0.459 67 A N 1.065 123.878 122.820 -0.012 0.000 1.865 67 A HA -0.105 4.215 4.320 0.001 0.000 0.217 67 A C 2.500 180.046 177.584 -0.064 0.000 1.191 67 A CA 2.368 54.391 52.037 -0.023 0.000 0.623 67 A CB -1.273 17.727 19.000 -0.000 0.000 0.826 67 A HN 0.404 nan 8.150 nan 0.000 0.444 68 A N -1.103 121.652 122.820 -0.107 0.000 1.902 68 A HA -0.169 4.152 4.320 0.001 0.000 0.217 68 A C 2.285 179.673 177.584 -0.328 0.000 1.181 68 A CA 1.756 53.623 52.037 -0.284 0.000 0.623 68 A CB -0.478 18.149 19.000 -0.623 0.000 0.818 68 A HN 0.369 nan 8.150 nan 0.000 0.443 69 R N -0.368 120.001 120.500 -0.217 0.000 2.090 69 R HA 0.062 4.403 4.340 0.001 0.000 0.228 69 R C 1.822 178.094 176.300 -0.047 0.000 1.110 69 R CA 1.394 57.435 56.100 -0.097 0.000 0.973 69 R CB -0.573 29.761 30.300 0.057 0.000 0.869 69 R HN 0.619 nan 8.270 nan 0.000 0.440 70 I N -0.174 120.372 120.570 -0.041 0.000 2.852 70 I HA -0.204 3.966 4.170 0.001 0.000 0.264 70 I C 1.707 177.807 176.117 -0.028 0.000 1.179 70 I CA 0.355 61.644 61.300 -0.020 0.000 1.480 70 I CB 0.123 38.115 38.000 -0.013 0.000 1.111 70 I HN 0.129 nan 8.210 nan 0.000 0.441 71 C N 0.891 120.157 119.300 -0.058 0.000 2.453 71 C HA -0.074 4.387 4.460 0.001 0.000 0.277 71 C C 2.985 177.958 174.990 -0.027 0.000 1.262 71 C CA 1.073 60.052 59.018 -0.064 0.000 1.718 71 C CB -1.286 26.386 27.740 -0.114 0.000 2.031 71 C HN 0.637 nan 8.230 nan 0.000 0.480 72 A N 0.500 123.294 122.820 -0.044 0.000 2.119 72 A HA -0.142 4.179 4.320 0.001 0.000 0.217 72 A C 1.821 179.395 177.584 -0.016 0.000 1.153 72 A CA 1.823 53.856 52.037 -0.007 0.000 0.692 72 A CB -0.702 18.249 19.000 -0.082 0.000 0.799 72 A HN 0.726 nan 8.150 nan 0.000 0.458 73 N N -0.228 118.480 118.700 0.012 0.000 2.173 73 N HA -0.127 4.613 4.740 0.001 0.000 0.184 73 N C 1.731 177.261 175.510 0.034 0.000 1.025 73 N CA 1.729 54.806 53.050 0.045 0.000 0.852 73 N CB -0.215 38.300 38.487 0.046 0.000 0.998 73 N HN 0.436 nan 8.380 nan 0.000 0.427 74 K N -1.131 119.288 120.400 0.032 0.000 2.103 74 K HA -0.164 4.157 4.320 0.001 0.000 0.204 74 K C 1.865 178.503 176.600 0.064 0.000 1.052 74 K CA 0.805 57.113 56.287 0.035 0.000 0.945 74 K CB -0.310 32.202 32.500 0.020 0.000 0.722 74 K HN 0.240 nan 8.250 nan 0.000 0.443 75 Y N 1.248 121.496 120.300 -0.088 0.000 2.097 75 Y HA -0.144 4.407 4.550 0.001 0.000 0.282 75 Y C 0.939 176.767 175.900 -0.121 0.000 1.152 75 Y CA 1.321 59.354 58.100 -0.112 0.000 1.136 75 Y CB -0.095 38.274 38.460 -0.151 0.000 0.975 75 Y HN -0.045 nan 8.280 nan 0.000 0.498 76 M N 1.072 120.471 119.600 -0.336 0.000 3.596 76 M HA 0.070 4.551 4.480 0.001 0.000 0.219 76 M C 0.842 177.067 176.300 -0.125 0.000 1.471 76 M CA 0.568 55.592 55.300 -0.460 0.000 1.644 76 M CB -0.835 31.328 32.600 -0.728 0.000 1.083 76 M HN 0.337 nan 8.290 nan 0.000 0.579 77 T N -1.226 113.274 114.554 -0.090 0.000 3.010 77 T HA -0.005 4.346 4.350 0.001 0.000 0.253 77 T C 1.716 176.402 174.700 -0.023 0.000 0.939 77 T CA 1.094 63.185 62.100 -0.015 0.000 0.910 77 T CB 0.346 69.220 68.868 0.009 0.000 1.226 77 T HN 0.587 nan 8.240 nan 0.000 0.508 78 T N 1.333 115.859 114.554 -0.046 0.000 2.674 78 T HA -0.096 4.255 4.350 0.001 0.000 0.265 78 T C 2.013 176.691 174.700 -0.037 0.000 1.039 78 T CA 1.969 64.053 62.100 -0.027 0.000 1.150 78 T CB -1.252 67.613 68.868 -0.005 0.000 0.864 78 T HN 0.292 nan 8.240 nan 0.000 0.427 79 V N -0.919 118.945 119.914 -0.083 0.000 2.307 79 V HA 0.210 4.330 4.120 0.001 0.000 0.245 79 V C 1.179 177.266 176.094 -0.011 0.000 1.045 79 V CA 0.946 63.210 62.300 -0.061 0.000 1.024 79 V CB -1.041 30.712 31.823 -0.116 0.000 0.651 79 V HN 0.775 nan 8.190 nan 0.000 0.449 80 S N -1.874 113.828 115.700 0.004 0.000 2.714 80 S HA 0.490 4.961 4.470 0.001 0.000 0.284 80 S C 0.277 174.921 174.600 0.073 0.000 1.019 80 S CA -0.079 58.145 58.200 0.041 0.000 0.856 80 S CB 0.725 63.960 63.200 0.059 0.000 1.075 80 S HN 0.821 nan 8.310 nan 0.000 0.455 81 G N 1.894 110.734 108.800 0.067 0.000 2.848 81 G HA2 0.216 4.177 3.960 0.001 0.000 0.208 81 G HA3 0.216 4.177 3.960 0.001 0.000 0.208 81 G C 0.517 175.479 174.900 0.104 0.000 1.152 81 G CA -0.002 45.149 45.100 0.086 0.000 0.789 81 G HN 0.772 nan 8.290 nan 0.000 0.531 82 R N 0.775 121.336 120.500 0.100 0.000 2.734 82 R HA 0.237 4.578 4.340 0.001 0.000 0.242 82 R C -1.697 174.655 176.300 0.087 0.000 1.617 82 R CA -0.735 55.398 56.100 0.055 0.000 1.572 82 R CB -0.889 29.419 30.300 0.014 0.000 1.477 82 R HN 0.099 nan 8.270 nan 0.000 0.707 83 D N 1.437 121.967 120.400 0.216 0.000 2.425 83 D HA 0.445 5.086 4.640 0.001 0.000 0.274 83 D C 0.246 176.702 176.300 0.259 0.000 1.242 83 D CA -0.088 54.061 54.000 0.247 0.000 1.060 83 D CB 0.981 41.943 40.800 0.269 0.000 1.112 83 D HN 0.433 nan 8.370 nan 0.000 0.561 84 A N 0.401 123.400 122.820 0.298 0.000 3.197 84 A HA 0.411 4.732 4.320 0.001 0.000 0.263 84 A C -0.783 176.879 177.584 0.131 0.000 1.524 84 A CA -0.352 51.896 52.037 0.352 0.000 1.176 84 A CB -1.325 17.868 19.000 0.321 0.000 1.096 84 A HN 0.364 nan 8.150 nan 0.000 0.655 85 F N -2.658 117.189 119.950 -0.171 0.000 2.675 85 F HA 0.793 5.321 4.527 0.001 0.000 0.324 85 F C -0.658 174.999 175.800 -0.238 0.000 1.106 85 F CA -1.855 55.891 58.000 -0.423 0.000 0.970 85 F CB 1.071 39.947 39.000 -0.207 0.000 1.385 85 F HN 0.115 nan 8.300 nan 0.000 0.489 86 H N 1.447 120.276 119.070 -0.401 0.000 2.941 86 H HA 0.467 5.024 4.556 0.001 0.000 0.291 86 H C -2.229 173.102 175.328 0.006 0.000 1.361 86 H CA -0.612 55.298 56.048 -0.229 0.000 1.606 86 H CB 0.768 30.517 29.762 -0.022 0.000 1.848 86 H HN 0.886 nan 8.280 nan 0.000 0.601 87 L N 4.359 125.588 121.223 0.011 0.000 2.278 87 L HA 0.485 4.826 4.340 0.001 0.000 0.287 87 L C -0.395 176.432 176.870 -0.072 0.000 1.072 87 L CA 0.098 55.002 54.840 0.107 0.000 0.819 87 L CB 0.316 42.557 42.059 0.303 0.000 1.176 87 L HN 0.569 nan 8.230 nan 0.000 0.435 88 R N 3.282 123.730 120.500 -0.087 0.000 2.607 88 R HA 0.736 5.077 4.340 0.001 0.000 0.261 88 R C -1.186 175.063 176.300 -0.085 0.000 1.051 88 R CA -1.050 54.968 56.100 -0.138 0.000 1.110 88 R CB 1.766 31.984 30.300 -0.137 0.000 1.158 88 R HN 0.452 nan 8.270 nan 0.000 0.543 89 V N 1.920 121.693 119.914 -0.235 0.000 2.555 89 V HA 0.396 4.516 4.120 0.001 0.000 0.302 89 V C 0.450 176.268 176.094 -0.461 0.000 1.038 89 V CA -0.504 61.489 62.300 -0.512 0.000 0.887 89 V CB 1.860 33.116 31.823 -0.944 0.000 0.991 89 V HN 0.751 nan 8.190 nan 0.000 0.434 90 R N 2.145 122.430 120.500 -0.359 0.000 1.929 90 R HA 0.424 4.765 4.340 0.001 0.000 0.125 90 R C 0.082 176.375 176.300 -0.012 0.000 1.949 90 R CA -0.368 55.666 56.100 -0.110 0.000 1.683 90 R CB 0.062 30.314 30.300 -0.079 0.000 1.373 90 R HN 0.438 nan 8.270 nan 0.000 0.481 91 V N 4.283 124.218 119.914 0.035 0.000 2.584 91 V HA -0.084 4.037 4.120 0.001 0.000 0.303 91 V C -0.218 175.907 176.094 0.051 0.000 1.035 91 V CA 0.802 63.208 62.300 0.176 0.000 1.172 91 V CB -0.299 31.598 31.823 0.124 0.000 0.896 91 V HN 0.331 nan 8.190 nan 0.000 0.486 92 H N 6.532 125.392 119.070 -0.351 0.000 2.499 92 H HA 0.347 4.903 4.556 0.001 0.000 0.352 92 H C -2.294 172.712 175.328 -0.536 0.000 1.237 92 H CA -2.452 53.190 56.048 -0.677 0.000 1.343 92 H CB 0.827 29.787 29.762 -1.337 0.000 1.578 92 H HN 0.436 nan 8.280 nan 0.000 0.577 93 P HA -0.016 nan 4.420 nan 0.000 0.259 93 P C -0.432 176.772 177.300 -0.160 0.000 1.635 93 P CA 0.485 63.503 63.100 -0.137 0.000 1.199 93 P CB -0.618 31.010 31.700 -0.120 0.000 1.850 94 F N -0.338 119.657 119.950 0.076 0.000 2.147 94 F HA 0.009 4.537 4.527 0.001 0.000 0.291 94 F C 1.640 177.454 175.800 0.023 0.000 1.093 94 F CA 0.609 58.629 58.000 0.033 0.000 1.263 94 F CB -1.109 37.889 39.000 -0.003 0.000 1.036 94 F HN 0.219 nan 8.300 nan 0.000 0.481 95 H N 0.871 120.059 119.070 0.197 0.000 2.964 95 H HA 0.249 4.806 4.556 0.001 0.000 0.328 95 H C -0.432 174.925 175.328 0.049 0.000 1.030 95 H CA -0.529 55.580 56.048 0.102 0.000 1.445 95 H CB 0.777 30.612 29.762 0.122 0.000 1.449 95 H HN -0.050 nan 8.280 nan 0.000 0.581 96 V N 7.670 127.266 119.914 -0.531 0.000 2.406 96 V HA 0.214 4.334 4.120 0.001 0.000 0.272 96 V C -0.518 175.193 176.094 -0.639 0.000 1.043 96 V CA -0.919 61.134 62.300 -0.412 0.000 0.915 96 V CB 0.428 32.129 31.823 -0.204 0.000 0.988 96 V HN 0.754 nan 8.190 nan 0.000 0.466 97 L N 8.704 129.709 121.223 -0.363 0.000 2.369 97 L HA 0.428 4.769 4.340 0.001 0.000 0.279 97 L C 0.529 177.354 176.870 -0.075 0.000 1.108 97 L CA 0.504 55.246 54.840 -0.163 0.000 0.852 97 L CB 0.431 42.449 42.059 -0.070 0.000 1.169 97 L HN 0.654 nan 8.230 nan 0.000 0.452 98 R N 6.606 127.105 120.500 -0.002 0.000 2.265 98 R HA 0.614 4.955 4.340 0.001 0.000 0.314 98 R C -0.964 175.334 176.300 -0.003 0.000 1.053 98 R CA -0.311 55.749 56.100 -0.067 0.000 0.931 98 R CB 0.848 31.109 30.300 -0.065 0.000 1.024 98 R HN 0.625 nan 8.270 nan 0.000 0.457 99 I N 1.952 122.507 120.570 -0.024 0.000 2.569 99 I HA 0.248 4.418 4.170 0.001 0.000 0.290 99 I C -0.236 175.873 176.117 -0.014 0.000 1.088 99 I CA -1.066 60.267 61.300 0.055 0.000 1.047 99 I CB 2.089 40.198 38.000 0.181 0.000 1.237 99 I HN 0.486 nan 8.210 nan 0.000 0.421 100 N N 4.741 123.437 118.700 -0.007 0.000 2.364 100 N HA 0.306 5.047 4.740 0.001 0.000 0.264 100 N C -0.846 174.653 175.510 -0.018 0.000 1.263 100 N CA -0.179 52.852 53.050 -0.032 0.000 0.959 100 N CB 0.911 39.392 38.487 -0.012 0.000 1.204 100 N HN 0.661 nan 8.380 nan 0.000 0.550 101 K N -0.976 119.406 120.400 -0.030 0.000 7.055 101 K HA -0.223 4.098 4.320 0.001 0.000 0.623 101 K C -0.820 175.740 176.600 -0.066 0.000 2.571 101 K CA 0.144 56.411 56.287 -0.032 0.000 1.982 101 K CB -0.855 31.637 32.500 -0.014 0.000 2.344 101 K HN 0.579 nan 8.250 nan 0.000 0.202 102 M N 3.092 122.654 119.600 -0.063 0.000 2.284 102 M HA 0.132 4.613 4.480 0.001 0.000 0.351 102 M C -1.072 175.216 176.300 -0.020 0.000 1.443 102 M CA 0.179 55.458 55.300 -0.035 0.000 1.031 102 M CB 0.117 32.698 32.600 -0.032 0.000 1.893 102 M HN 0.502 nan 8.290 nan 0.000 0.456 103 L N 3.840 125.057 121.223 -0.011 0.000 2.403 103 L HA 0.785 5.126 4.340 0.001 0.000 0.253 103 L C -1.113 175.757 176.870 -0.000 0.000 1.045 103 L CA -0.196 54.643 54.840 -0.002 0.000 0.845 103 L CB 2.465 44.523 42.059 -0.001 0.000 1.447 103 L HN 0.899 nan 8.230 nan 0.000 0.411 104 S N -1.281 114.422 115.700 0.004 0.000 2.931 104 S HA 0.095 4.565 4.470 0.001 0.000 0.276 104 S C -0.301 174.302 174.600 0.006 0.000 0.709 104 S CA -0.383 57.820 58.200 0.004 0.000 0.744 104 S CB -0.686 62.515 63.200 0.002 0.000 0.942 104 S HN 0.845 nan 8.310 nan 0.000 0.570 105 C N 3.019 122.323 119.300 0.006 0.000 8.332 105 C HA 0.777 5.238 4.460 0.001 0.000 0.238 105 C C 1.951 176.944 174.990 0.006 0.000 1.586 105 C CA 1.020 60.042 59.018 0.007 0.000 1.936 105 C CB -0.950 26.794 27.740 0.007 0.000 1.747 105 C HN 1.490 nan 8.230 nan 0.000 0.229 106 A N -0.763 122.060 122.820 0.005 0.000 2.327 106 A HA 0.459 4.779 4.320 0.001 0.000 0.255 106 A C 1.012 178.599 177.584 0.004 0.000 1.099 106 A CA 0.647 52.687 52.037 0.005 0.000 0.801 106 A CB -0.971 18.031 19.000 0.004 0.000 1.062 106 A HN 2.339 nan 8.150 nan 0.000 0.496 107 G N -1.573 107.229 108.800 0.004 0.000 2.333 107 G HA2 0.301 4.261 3.960 0.001 0.000 0.296 107 G HA3 0.301 4.261 3.960 0.001 0.000 0.296 107 G C 0.189 175.091 174.900 0.003 0.000 1.059 107 G CA 0.782 45.884 45.100 0.003 0.000 1.050 107 G HN 2.220 nan 8.290 nan 0.000 0.508 108 A N -0.943 121.880 122.820 0.004 0.000 2.552 108 A HA 0.810 5.130 4.320 0.001 0.000 0.288 108 A C 0.905 178.492 177.584 0.004 0.000 1.193 108 A CA 0.515 52.554 52.037 0.003 0.000 0.713 108 A CB 0.434 19.436 19.000 0.004 0.000 1.305 108 A HN 0.041 nan 8.150 nan 0.000 0.424 109 D N -0.230 120.172 120.400 0.004 0.000 2.106 109 D HA -0.107 4.534 4.640 0.001 0.000 0.191 109 D C 1.404 177.707 176.300 0.005 0.000 0.997 109 D CA 1.992 55.994 54.000 0.004 0.000 0.834 109 D CB 0.046 40.848 40.800 0.004 0.000 0.956 109 D HN 0.535 nan 8.370 nan 0.000 0.448 110 R N -1.489 119.015 120.500 0.007 0.000 2.555 110 R HA 0.355 4.695 4.340 0.001 0.000 0.312 110 R C -0.417 175.889 176.300 0.010 0.000 0.938 110 R CA -0.246 55.859 56.100 0.009 0.000 1.112 110 R CB 1.240 31.546 30.300 0.011 0.000 1.535 110 R HN -0.033 nan 8.270 nan 0.000 0.525 111 L N 1.469 122.697 121.223 0.009 0.000 0.735 111 L HA -0.219 4.122 4.340 0.001 0.000 0.364 111 L C 0.000 176.878 176.870 0.013 0.000 1.004 111 L CA 0.118 54.964 54.840 0.010 0.000 1.222 111 L CB -0.399 41.666 42.059 0.010 0.000 0.325 111 L HN 0.267 nan 8.230 nan 0.000 0.197 112 Q N 0.786 120.594 119.800 0.013 0.000 2.157 112 Q HA 0.199 4.539 4.340 0.001 0.000 0.235 112 Q C 0.465 176.477 176.000 0.019 0.000 0.803 112 Q CA 0.309 56.122 55.803 0.015 0.000 0.967 112 Q CB 1.281 30.024 28.738 0.009 0.000 1.150 112 Q HN 0.684 nan 8.270 nan 0.000 0.482 113 Q N -0.770 119.040 119.800 0.018 0.000 0.968 113 Q HA -0.237 4.104 4.340 0.001 0.000 0.349 113 Q C 0.800 176.811 176.000 0.020 0.000 1.042 113 Q CA 1.799 57.614 55.803 0.020 0.000 0.517 113 Q CB -1.758 26.995 28.738 0.026 0.000 5.043 113 Q HN 0.430 nan 8.270 nan 0.000 0.448 114 G N -3.409 105.405 108.800 0.025 0.000 4.308 114 G HA2 0.061 4.022 3.960 0.001 0.000 0.198 114 G HA3 0.061 4.022 3.960 0.001 0.000 0.198 114 G C 0.430 175.348 174.900 0.030 0.000 0.980 114 G CA 0.678 45.793 45.100 0.024 0.000 0.961 114 G HN 0.404 nan 8.290 nan 0.000 0.318 115 M N 1.652 121.267 119.600 0.025 0.000 2.200 115 M HA 0.376 4.857 4.480 0.001 0.000 0.261 115 M C 1.140 177.458 176.300 0.031 0.000 1.074 115 M CA 0.960 56.275 55.300 0.025 0.000 1.098 115 M CB -1.176 31.434 32.600 0.017 0.000 1.268 115 M HN -0.053 nan 8.290 nan 0.000 0.432 116 R N 1.620 122.136 120.500 0.028 0.000 2.543 116 R HA 0.412 4.753 4.340 0.001 0.000 0.277 116 R C 0.870 177.197 176.300 0.045 0.000 1.074 116 R CA 0.688 56.808 56.100 0.032 0.000 1.076 116 R CB -0.647 29.668 30.300 0.023 0.000 0.993 116 R HN 0.876 nan 8.270 nan 0.000 0.459 117 G N 0.936 109.774 108.800 0.062 0.000 2.212 117 G HA2 -0.290 3.671 3.960 0.001 0.000 0.255 117 G HA3 -0.290 3.671 3.960 0.001 0.000 0.255 117 G C 0.836 175.807 174.900 0.118 0.000 1.062 117 G CA 0.313 45.471 45.100 0.096 0.000 0.815 117 G HN 0.713 nan 8.290 nan 0.000 0.497 118 A N -0.162 122.728 122.820 0.115 0.000 2.015 118 A HA 0.113 4.433 4.320 0.001 0.000 0.219 118 A C 1.384 179.074 177.584 0.177 0.000 1.163 118 A CA 1.089 53.193 52.037 0.112 0.000 0.646 118 A CB -0.340 18.711 19.000 0.086 0.000 0.806 118 A HN 1.440 nan 8.150 nan 0.000 0.448 119 W N 1.625 122.917 121.300 -0.013 0.000 2.611 119 W HA 0.184 4.845 4.660 0.001 0.000 0.346 119 W C 0.228 176.748 176.519 0.002 0.000 1.365 119 W CA -0.282 57.051 57.345 -0.020 0.000 1.313 119 W CB 0.218 29.663 29.460 -0.024 0.000 1.351 119 W HN 0.290 nan 8.180 nan 0.000 0.576 120 G N 7.898 116.590 108.800 -0.180 0.000 2.428 120 G HA2 -0.020 3.941 3.960 0.001 0.000 0.293 120 G HA3 -0.020 3.941 3.960 0.001 0.000 0.293 120 G C 0.042 174.408 174.900 -0.890 0.000 1.059 120 G CA -0.681 44.197 45.100 -0.371 0.000 1.194 120 G HN 0.491 nan 8.290 nan 0.000 0.435 121 K N 3.708 123.665 120.400 -0.738 0.000 2.363 121 K HA 0.153 4.474 4.320 0.001 0.000 0.289 121 K C -2.840 173.488 176.600 -0.453 0.000 1.063 121 K CA -1.957 53.865 56.287 -0.775 0.000 0.967 121 K CB 1.103 33.396 32.500 -0.345 0.000 0.987 121 K HN 0.085 nan 8.250 nan 0.000 0.473 122 P HA 0.046 nan 4.420 nan 0.000 0.264 122 P C 0.053 177.343 177.300 -0.016 0.000 1.229 122 P CA 0.291 63.285 63.100 -0.176 0.000 0.780 122 P CB 0.225 31.895 31.700 -0.050 0.000 0.808 123 H N 2.158 121.163 119.070 -0.109 0.000 2.367 123 H HA 0.246 4.803 4.556 0.002 0.000 0.304 123 H C 1.010 176.303 175.328 -0.058 0.000 1.023 123 H CA 0.291 56.301 56.048 -0.063 0.000 1.342 123 H CB 0.599 30.337 29.762 -0.040 0.000 1.486 123 H HN 0.488 nan 8.280 nan 0.000 0.596 124 G N 0.346 109.100 108.800 -0.078 0.000 2.795 124 G HA2 0.542 4.503 3.960 0.001 0.000 0.267 124 G HA3 0.542 4.503 3.960 0.001 0.000 0.267 124 G C -1.372 173.434 174.900 -0.157 0.000 1.362 124 G CA -0.657 44.316 45.100 -0.212 0.000 1.048 124 G HN 0.223 nan 8.290 nan 0.000 0.547 125 L N -0.733 120.377 121.223 -0.189 0.000 2.445 125 L HA 0.728 5.068 4.340 0.001 0.000 0.262 125 L C -0.357 176.414 176.870 -0.165 0.000 0.974 125 L CA -0.881 53.864 54.840 -0.157 0.000 0.822 125 L CB 2.411 44.394 42.059 -0.128 0.000 1.339 125 L HN 0.774 nan 8.230 nan 0.000 0.409 126 A N 1.578 124.344 122.820 -0.089 0.000 2.549 126 A HA 0.933 5.254 4.320 0.001 0.000 0.297 126 A C -1.099 176.498 177.584 0.021 0.000 1.061 126 A CA -0.282 51.721 52.037 -0.057 0.000 0.690 126 A CB 1.840 20.833 19.000 -0.012 0.000 1.287 126 A HN 0.763 nan 8.150 nan 0.000 0.402 127 A N 1.130 123.928 122.820 -0.037 0.000 2.269 127 A HA 0.810 5.131 4.320 0.001 0.000 0.319 127 A C 0.090 177.682 177.584 0.013 0.000 1.110 127 A CA -0.616 51.413 52.037 -0.013 0.000 0.847 127 A CB 0.637 19.570 19.000 -0.112 0.000 1.161 127 A HN 0.793 nan 8.150 nan 0.000 0.497 128 R N -0.013 120.518 120.500 0.051 0.000 2.393 128 R HA 0.552 4.893 4.340 0.001 0.000 0.310 128 R C -1.572 174.740 176.300 0.019 0.000 0.968 128 R CA -0.543 55.580 56.100 0.037 0.000 0.867 128 R CB 1.785 32.111 30.300 0.044 0.000 1.124 128 R HN 0.357 nan 8.270 nan 0.000 0.450 129 V N 3.668 123.595 119.914 0.022 0.000 2.383 129 V HA 0.136 4.257 4.120 0.001 0.000 0.264 129 V C -0.320 175.822 176.094 0.079 0.000 1.001 129 V CA -0.736 61.585 62.300 0.035 0.000 0.828 129 V CB 0.815 32.655 31.823 0.029 0.000 1.069 129 V HN 0.746 nan 8.190 nan 0.000 0.451 130 D N 2.362 122.795 120.400 0.054 0.000 2.469 130 D HA 0.406 5.046 4.640 0.001 0.000 0.278 130 D C 0.295 176.624 176.300 0.048 0.000 1.231 130 D CA -0.348 53.683 54.000 0.051 0.000 1.075 130 D CB 1.282 42.104 40.800 0.037 0.000 1.121 130 D HN 0.416 nan 8.370 nan 0.000 0.571 131 I N -2.052 118.542 120.570 0.040 0.000 2.648 131 I HA 0.338 4.508 4.170 0.001 0.000 0.284 131 I C 1.447 177.584 176.117 0.034 0.000 1.153 131 I CA -0.000 61.321 61.300 0.035 0.000 1.426 131 I CB 0.013 38.032 38.000 0.031 0.000 1.381 131 I HN 0.653 nan 8.210 nan 0.000 0.571 132 G N 3.239 112.061 108.800 0.037 0.000 2.498 132 G HA2 -0.257 3.704 3.960 0.001 0.000 0.229 132 G HA3 -0.257 3.704 3.960 0.001 0.000 0.229 132 G C 0.410 175.331 174.900 0.035 0.000 1.156 132 G CA 0.169 45.295 45.100 0.042 0.000 0.680 132 G HN 0.829 nan 8.290 nan 0.000 0.512 133 Q N 1.343 121.157 119.800 0.024 0.000 2.417 133 Q HA 0.585 4.926 4.340 0.001 0.000 0.241 133 Q C 0.470 176.463 176.000 -0.012 0.000 1.008 133 Q CA 0.494 56.298 55.803 0.001 0.000 0.901 133 Q CB 1.400 30.144 28.738 0.009 0.000 1.259 133 Q HN 0.816 nan 8.270 nan 0.000 0.489 134 I N -1.699 118.823 120.570 -0.079 0.000 2.994 134 I HA 0.341 4.511 4.170 0.001 0.000 0.306 134 I C -0.459 175.537 176.117 -0.201 0.000 1.195 134 I CA -0.815 60.424 61.300 -0.102 0.000 1.001 134 I CB 1.233 39.135 38.000 -0.164 0.000 1.244 134 I HN 0.714 nan 8.210 nan 0.000 0.437 135 I N 1.437 121.793 120.570 -0.356 0.000 2.899 135 I HA 0.157 4.327 4.170 0.001 0.000 0.257 135 I C 0.527 176.315 176.117 -0.549 0.000 1.115 135 I CA 0.646 61.575 61.300 -0.618 0.000 1.451 135 I CB 0.210 37.561 38.000 -1.082 0.000 1.251 135 I HN 0.345 nan 8.210 nan 0.000 0.456 136 F N 1.896 121.829 119.950 -0.028 0.000 2.605 136 F HA 0.187 4.714 4.527 0.001 0.000 0.352 136 F C 0.852 176.662 175.800 0.017 0.000 1.236 136 F CA -0.356 57.643 58.000 -0.002 0.000 1.267 136 F CB 0.205 39.240 39.000 0.058 0.000 1.632 136 F HN -0.116 nan 8.300 nan 0.000 0.639 137 S N 2.487 118.236 115.700 0.082 0.000 2.489 137 S HA 0.491 4.962 4.470 0.001 0.000 0.277 137 S C -0.265 174.439 174.600 0.172 0.000 1.230 137 S CA -0.707 57.561 58.200 0.113 0.000 1.053 137 S CB 0.580 63.795 63.200 0.024 0.000 0.955 137 S HN 0.370 nan 8.310 nan 0.000 0.488 138 V N 4.986 125.030 119.914 0.216 0.000 2.289 138 V HA 0.589 4.710 4.120 0.001 0.000 0.272 138 V C -0.100 176.063 176.094 0.116 0.000 1.026 138 V CA -1.041 61.353 62.300 0.156 0.000 0.807 138 V CB 0.617 32.521 31.823 0.135 0.000 1.044 138 V HN 0.698 nan 8.190 nan 0.000 0.443 139 R N 2.887 123.463 120.500 0.127 0.000 2.288 139 R HA 0.617 4.958 4.340 0.001 0.000 0.330 139 R C -0.062 175.987 176.300 -0.419 0.000 1.069 139 R CA 0.202 56.332 56.100 0.050 0.000 0.941 139 R CB 1.272 31.728 30.300 0.261 0.000 0.998 139 R HN 0.823 nan 8.270 nan 0.000 0.452 140 T N 1.528 115.882 114.554 -0.333 0.000 2.864 140 T HA 0.330 4.681 4.350 0.001 0.000 0.289 140 T C -0.250 174.411 174.700 -0.065 0.000 1.082 140 T CA -0.802 61.022 62.100 -0.461 0.000 1.009 140 T CB 2.418 71.192 68.868 -0.158 0.000 1.234 140 T HN 0.300 nan 8.240 nan 0.000 0.526 141 K N 0.648 121.109 120.400 0.102 0.000 2.126 141 K HA 0.241 4.561 4.320 0.001 0.000 0.257 141 K C 0.782 177.475 176.600 0.155 0.000 1.007 141 K CA -0.415 56.048 56.287 0.294 0.000 0.928 141 K CB 0.877 33.557 32.500 0.300 0.000 1.013 141 K HN 0.578 nan 8.250 nan 0.000 0.473 142 D N 0.649 121.133 120.400 0.141 0.000 2.098 142 D HA -0.079 4.562 4.640 0.001 0.000 0.207 142 D C -0.289 176.050 176.300 0.066 0.000 0.979 142 D CA 1.278 55.330 54.000 0.087 0.000 0.878 142 D CB -0.076 40.766 40.800 0.071 0.000 1.028 142 D HN 0.438 nan 8.370 nan 0.000 0.452 143 S N -0.613 115.122 115.700 0.059 0.000 2.586 143 S HA 0.395 4.865 4.470 0.001 0.000 0.274 143 S C 0.379 175.008 174.600 0.048 0.000 1.281 143 S CA -0.105 58.122 58.200 0.045 0.000 1.035 143 S CB 1.393 64.614 63.200 0.035 0.000 0.962 143 S HN 0.482 nan 8.310 nan 0.000 0.512 144 N N 0.849 119.571 118.700 0.038 0.000 3.269 144 N HA -0.220 4.521 4.740 0.001 0.000 0.207 144 N C -0.775 174.756 175.510 0.036 0.000 0.452 144 N CA 1.381 54.452 53.050 0.034 0.000 2.006 144 N CB -0.770 37.737 38.487 0.033 0.000 1.501 144 N HN 0.602 nan 8.380 nan 0.000 0.369 145 K N 1.960 122.387 120.400 0.045 0.000 2.183 145 K HA 0.204 4.525 4.320 0.001 0.000 0.272 145 K C -1.315 175.311 176.600 0.045 0.000 1.113 145 K CA -0.060 56.251 56.287 0.041 0.000 0.949 145 K CB 0.412 32.940 32.500 0.047 0.000 1.365 145 K HN 0.230 nan 8.250 nan 0.000 0.420 146 D N 2.177 122.595 120.400 0.029 0.000 2.256 146 D HA 0.182 4.822 4.640 0.001 0.000 0.240 146 D C 0.289 176.591 176.300 0.004 0.000 1.062 146 D CA -0.605 53.406 54.000 0.019 0.000 0.832 146 D CB 1.673 42.487 40.800 0.024 0.000 1.135 146 D HN 0.117 nan 8.370 nan 0.000 0.484 147 V N 2.681 122.582 119.914 -0.021 0.000 3.497 147 V HA -0.009 4.112 4.120 0.001 0.000 0.272 147 V C 1.770 177.846 176.094 -0.030 0.000 1.474 147 V CA 0.435 62.708 62.300 -0.046 0.000 1.025 147 V CB 0.626 32.356 31.823 -0.155 0.000 0.820 147 V HN 0.609 nan 8.190 nan 0.000 0.437 148 V N -2.575 117.322 119.914 -0.028 0.000 3.649 148 V HA 0.130 4.250 4.120 0.001 0.000 0.275 148 V C 1.838 177.943 176.094 0.020 0.000 1.281 148 V CA 0.824 63.116 62.300 -0.013 0.000 1.143 148 V CB -0.010 31.815 31.823 0.003 0.000 0.892 148 V HN 0.229 nan 8.190 nan 0.000 0.441 149 V N 0.922 120.849 119.914 0.022 0.000 2.379 149 V HA -0.149 3.972 4.120 0.001 0.000 0.245 149 V C 2.739 178.845 176.094 0.020 0.000 1.044 149 V CA 2.296 64.610 62.300 0.024 0.000 1.036 149 V CB -0.519 31.316 31.823 0.020 0.000 0.664 149 V HN 0.680 nan 8.190 nan 0.000 0.453 150 E N 1.774 121.989 120.200 0.024 0.000 2.051 150 E HA -0.145 4.205 4.350 0.001 0.000 0.192 150 E C 1.988 178.588 176.600 0.000 0.000 0.991 150 E CA 1.679 58.086 56.400 0.013 0.000 0.799 150 E CB -0.865 28.861 29.700 0.044 0.000 0.748 150 E HN 0.463 nan 8.360 nan 0.000 0.449 151 G N -0.561 108.270 108.800 0.051 0.000 3.155 151 G HA2 0.041 4.002 3.960 0.001 0.000 0.213 151 G HA3 0.041 4.002 3.960 0.001 0.000 0.213 151 G C 0.798 175.690 174.900 -0.013 0.000 1.196 151 G CA 0.039 45.159 45.100 0.033 0.000 0.846 151 G HN 0.246 nan 8.290 nan 0.000 0.516 152 L N -1.049 120.176 121.223 0.002 0.000 2.701 152 L HA 0.396 4.737 4.340 0.001 0.000 0.238 152 L C 2.521 179.402 176.870 0.019 0.000 1.106 152 L CA 0.291 55.144 54.840 0.021 0.000 0.898 152 L CB 0.060 42.149 42.059 0.051 0.000 1.188 152 L HN 0.059 nan 8.230 nan 0.000 0.508 153 R N -0.399 120.102 120.500 0.003 0.000 2.066 153 R HA -0.032 4.309 4.340 0.001 0.000 0.232 153 R C 1.777 178.094 176.300 0.027 0.000 1.131 153 R CA 1.213 57.324 56.100 0.018 0.000 0.955 153 R CB -0.182 30.116 30.300 -0.004 0.000 0.851 153 R HN 0.267 nan 8.270 nan 0.000 0.432 154 R N 0.099 120.568 120.500 -0.052 0.000 2.316 154 R HA 0.066 4.407 4.340 0.001 0.000 0.202 154 R C 1.703 177.943 176.300 -0.101 0.000 1.029 154 R CA 0.791 56.828 56.100 -0.104 0.000 1.018 154 R CB 0.077 30.269 30.300 -0.180 0.000 0.888 154 R HN 0.192 nan 8.270 nan 0.000 0.471 155 A N 1.852 124.624 122.820 -0.079 0.000 1.942 155 A HA -0.052 4.268 4.320 0.001 0.000 0.209 155 A C 2.053 179.693 177.584 0.095 0.000 1.214 155 A CA 0.146 52.084 52.037 -0.164 0.000 0.686 155 A CB -0.050 18.864 19.000 -0.143 0.000 0.871 155 A HN 0.271 nan 8.150 nan 0.000 0.460 156 R N -2.041 118.541 120.500 0.136 0.000 2.240 156 R HA 0.026 4.366 4.340 0.001 0.000 0.203 156 R C 1.760 178.141 176.300 0.135 0.000 1.011 156 R CA 1.119 57.292 56.100 0.123 0.000 1.007 156 R CB -0.555 29.734 30.300 -0.018 0.000 0.911 156 R HN 0.515 nan 8.270 nan 0.000 0.468 157 Y N 1.708 122.023 120.300 0.024 0.000 2.184 157 Y HA -0.001 4.549 4.550 0.001 0.000 0.290 157 Y C 0.580 176.512 175.900 0.052 0.000 1.129 157 Y CA 1.011 59.119 58.100 0.013 0.000 1.144 157 Y CB 0.420 38.864 38.460 -0.027 0.000 0.995 157 Y HN -0.112 nan 8.280 nan 0.000 0.513 158 K N 1.036 121.616 120.400 0.300 0.000 2.758 158 K HA 0.187 4.508 4.320 0.001 0.000 0.250 158 K C -1.819 174.943 176.600 0.270 0.000 1.268 158 K CA 0.039 56.455 56.287 0.215 0.000 1.228 158 K CB -0.590 31.962 32.500 0.086 0.000 1.715 158 K HN 0.117 nan 8.250 nan 0.000 0.334 159 F N -0.169 119.833 119.950 0.086 0.000 2.660 159 F HA 0.288 4.815 4.527 0.001 0.000 0.320 159 F C -2.748 173.065 175.800 0.022 0.000 1.099 159 F CA -2.599 55.456 58.000 0.093 0.000 1.061 159 F CB 1.327 40.415 39.000 0.146 0.000 1.300 159 F HN 0.041 nan 8.300 nan 0.000 0.479 160 P HA 0.580 nan 4.420 nan 0.000 0.274 160 P C -0.122 177.185 177.300 0.011 0.000 1.260 160 P CA 0.906 64.084 63.100 0.130 0.000 0.793 160 P CB 0.682 32.438 31.700 0.093 0.000 1.048 161 G N 0.105 108.845 108.800 -0.100 0.000 2.757 161 G HA2 -0.097 3.864 3.960 0.001 0.000 0.638 161 G HA3 -0.097 3.864 3.960 0.001 0.000 0.638 161 G C -1.330 173.450 174.900 -0.201 0.000 1.344 161 G CA -0.733 44.268 45.100 -0.164 0.000 0.855 161 G HN 0.472 nan 8.290 nan 0.000 0.537 162 Q N 0.660 120.351 119.800 -0.182 0.000 2.571 162 Q HA 0.421 4.762 4.340 0.001 0.000 0.243 162 Q C -0.019 175.876 176.000 -0.174 0.000 1.055 162 Q CA -0.336 55.373 55.803 -0.158 0.000 0.815 162 Q CB 1.336 30.015 28.738 -0.098 0.000 1.151 162 Q HN 0.570 nan 8.270 nan 0.000 0.519 163 Q N 1.146 120.796 119.800 -0.249 0.000 2.288 163 Q HA 0.232 4.573 4.340 0.001 0.000 0.254 163 Q C -0.417 175.515 176.000 -0.113 0.000 0.932 163 Q CA 0.261 55.931 55.803 -0.223 0.000 0.902 163 Q CB 1.160 29.697 28.738 -0.336 0.000 1.203 163 Q HN 0.087 nan 8.270 nan 0.000 0.415 164 K N 2.816 123.177 120.400 -0.065 0.000 2.248 164 K HA 0.326 4.647 4.320 0.001 0.000 0.281 164 K C -0.221 176.379 176.600 0.000 0.000 1.054 164 K CA -0.355 55.916 56.287 -0.026 0.000 0.903 164 K CB 0.464 32.956 32.500 -0.013 0.000 1.077 164 K HN 0.616 nan 8.250 nan 0.000 0.474 165 I N 1.461 122.036 120.570 0.008 0.000 2.396 165 I HA 0.306 4.477 4.170 0.001 0.000 0.289 165 I C -0.437 175.702 176.117 0.035 0.000 1.056 165 I CA -0.482 60.837 61.300 0.032 0.000 1.365 165 I CB 0.294 38.311 38.000 0.029 0.000 1.407 165 I HN 0.291 nan 8.210 nan 0.000 0.509 166 I N 7.042 127.645 120.570 0.056 0.000 2.509 166 I HA 0.371 4.542 4.170 0.001 0.000 0.293 166 I C -0.313 175.817 176.117 0.021 0.000 1.020 166 I CA -0.821 60.502 61.300 0.039 0.000 1.088 166 I CB 1.981 40.013 38.000 0.053 0.000 1.267 166 I HN 0.687 nan 8.210 nan 0.000 0.430 167 L N 5.601 126.823 121.223 -0.003 0.000 2.281 167 L HA 0.397 4.738 4.340 0.001 0.000 0.285 167 L C 0.072 176.901 176.870 -0.069 0.000 1.074 167 L CA 0.474 55.300 54.840 -0.024 0.000 0.817 167 L CB 0.631 42.686 42.059 -0.008 0.000 1.168 167 L HN 0.671 nan 8.230 nan 0.000 0.434 168 S N 0.000 115.616 115.700 -0.140 0.000 2.498 168 S HA 0.000 4.471 4.470 0.001 0.000 0.327 168 S CA 0.000 58.066 58.200 -0.224 0.000 1.107 168 S CB 0.000 62.817 63.200 -0.639 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517