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 3cf9_1_F DATA FIRST_RESID 11 DATA SEQUENCE QFFIEHILQI LPHRYPMLLV DRITELQANQ KIVAYKNITF NEDVFNGHFP DATA SEQUENCE NKPIFPGVLI VEGMAQSGGF LAFTSLWGFD PEIAKTKIVY FMTIDKVKFR DATA SEQUENCE IPVTPGDRLE YHLEVLKHKG MIWQVGGTAQ VDGKVVAEAE LKAMIAE 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.664 176.000 -0.559 0.000 1.003 11 Q CA 0.000 55.572 55.803 -0.386 0.000 1.022 11 Q CB 0.000 28.457 28.738 -0.468 0.000 1.108 12 F N 1.501 121.262 119.950 -0.315 0.000 2.427 12 F HA 0.565 5.132 4.527 0.067 0.000 0.346 12 F C -0.149 175.533 175.800 -0.197 0.000 1.120 12 F CA -0.397 57.532 58.000 -0.119 0.000 1.033 12 F CB 0.757 39.699 39.000 -0.096 0.000 1.126 12 F HN 0.348 nan 8.300 nan 0.000 0.462 13 F N 2.381 122.605 119.950 0.457 0.000 2.410 13 F HA 0.319 4.883 4.527 0.061 0.000 0.324 13 F C 1.478 177.314 175.800 0.060 0.000 1.093 13 F CA -0.694 57.387 58.000 0.136 0.000 1.028 13 F CB 0.420 39.448 39.000 0.047 0.000 1.309 13 F HN 0.369 nan 8.300 nan 0.000 0.499 14 I N 1.321 121.991 120.570 0.167 0.000 2.181 14 I HA -0.338 3.874 4.170 0.072 0.000 0.247 14 I C 2.157 178.315 176.117 0.067 0.000 1.081 14 I CA 1.932 63.276 61.300 0.073 0.000 1.340 14 I CB -0.627 37.401 38.000 0.047 0.000 1.036 14 I HN 0.724 nan 8.210 nan 0.000 0.417 15 E N -1.120 119.081 120.200 0.003 0.000 2.118 15 E HA -0.291 4.102 4.350 0.072 0.000 0.195 15 E C 1.970 178.589 176.600 0.032 0.000 0.992 15 E CA 2.105 58.469 56.400 -0.060 0.000 0.804 15 E CB -0.815 28.768 29.700 -0.196 0.000 0.741 15 E HN 0.695 nan 8.360 nan 0.000 0.458 16 H N 0.417 119.678 119.070 0.317 0.000 2.403 16 H HA 0.098 4.697 4.556 0.072 0.000 0.298 16 H C 2.086 177.719 175.328 0.508 0.000 1.059 16 H CA 1.087 57.467 56.048 0.552 0.000 1.363 16 H CB -0.012 30.122 29.762 0.620 0.000 1.410 16 H HN 0.052 nan 8.280 nan 0.000 0.528 17 I N 0.682 121.499 120.570 0.412 0.000 2.264 17 I HA -0.268 3.945 4.170 0.072 0.000 0.248 17 I C 1.775 177.991 176.117 0.165 0.000 1.111 17 I CA 1.190 62.645 61.300 0.259 0.000 1.382 17 I CB -0.196 37.832 38.000 0.047 0.000 1.060 17 I HN 0.234 nan 8.210 nan 0.000 0.418 18 L N -0.156 121.140 121.223 0.122 0.000 2.201 18 L HA -0.208 4.175 4.340 0.072 0.000 0.212 18 L C 2.400 179.276 176.870 0.010 0.000 1.105 18 L CA 1.201 56.075 54.840 0.056 0.000 0.775 18 L CB -0.431 41.657 42.059 0.048 0.000 0.913 18 L HN 0.319 nan 8.230 nan 0.000 0.440 19 Q N -0.857 118.967 119.800 0.040 0.000 2.389 19 Q HA -0.040 4.342 4.340 0.072 0.000 0.204 19 Q C 1.696 177.522 176.000 -0.290 0.000 0.944 19 Q CA 0.646 56.408 55.803 -0.068 0.000 0.908 19 Q CB 0.484 29.252 28.738 0.050 0.000 1.002 19 Q HN 0.438 nan 8.270 nan 0.000 0.493 20 I N -0.399 119.984 120.570 -0.312 0.000 3.194 20 I HA 0.063 4.276 4.170 0.072 0.000 0.271 20 I C 0.812 176.493 176.117 -0.727 0.000 1.150 20 I CA 0.490 61.407 61.300 -0.638 0.000 1.440 20 I CB -0.303 37.242 38.000 -0.759 0.000 1.276 20 I HN 0.075 nan 8.210 nan 0.000 0.457 21 L N 3.531 124.568 121.223 -0.310 0.000 2.349 21 L HA 0.162 4.545 4.340 0.072 0.000 0.275 21 L C -1.146 175.671 176.870 -0.089 0.000 1.115 21 L CA -1.091 53.666 54.840 -0.138 0.000 0.820 21 L CB 0.623 42.748 42.059 0.110 0.000 1.135 21 L HN -0.009 nan 8.230 nan 0.000 0.445 22 P HA -0.044 nan 4.420 nan 0.000 0.231 22 P C 0.074 177.306 177.300 -0.113 0.000 1.168 22 P CA 0.520 63.538 63.100 -0.135 0.000 0.779 22 P CB 0.087 31.670 31.700 -0.195 0.000 0.844 23 H N 0.494 119.540 119.070 -0.040 0.000 2.972 23 H HA 0.234 4.834 4.556 0.073 0.000 0.343 23 H C 1.165 176.488 175.328 -0.008 0.000 1.054 23 H CA 0.665 56.700 56.048 -0.022 0.000 1.412 23 H CB 0.319 30.072 29.762 -0.014 0.000 1.385 23 H HN -0.073 nan 8.280 nan 0.000 0.600 24 R N 0.883 121.449 120.500 0.110 0.000 2.987 24 R HA 0.213 4.596 4.340 0.072 0.000 0.248 24 R C -0.916 175.451 176.300 0.112 0.000 1.264 24 R CA -1.294 54.867 56.100 0.101 0.000 1.026 24 R CB 0.583 30.927 30.300 0.073 0.000 1.286 24 R HN 0.638 nan 8.270 nan 0.000 0.483 25 Y N 3.389 123.706 120.300 0.027 0.000 2.610 25 Y HA 0.123 4.708 4.550 0.058 0.000 0.332 25 Y C -1.227 174.681 175.900 0.013 0.000 1.201 25 Y CA -0.731 57.381 58.100 0.021 0.000 1.465 25 Y CB 0.578 39.047 38.460 0.014 0.000 1.283 25 Y HN 0.282 nan 8.280 nan 0.000 0.563 26 P HA 0.195 nan 4.420 nan 0.000 0.250 26 P C -0.435 176.647 177.300 -0.364 0.000 1.808 26 P CA 0.156 62.660 63.100 -0.993 0.000 1.117 26 P CB 0.377 31.366 31.700 -1.184 0.000 1.602 27 M N -0.314 119.193 119.600 -0.154 0.000 2.416 27 M HA 0.217 4.740 4.480 0.072 0.000 0.337 27 M C -0.116 176.204 176.300 0.034 0.000 1.074 27 M CA -0.543 54.735 55.300 -0.038 0.000 0.968 27 M CB 0.433 33.045 32.600 0.019 0.000 1.472 27 M HN 0.011 nan 8.290 nan 0.000 0.539 28 L N 1.917 123.161 121.223 0.035 0.000 2.259 28 L HA 0.360 4.743 4.340 0.072 0.000 0.288 28 L C -0.068 176.816 176.870 0.024 0.000 1.051 28 L CA 0.428 55.290 54.840 0.038 0.000 0.824 28 L CB 0.172 42.280 42.059 0.081 0.000 1.206 28 L HN 0.243 nan 8.230 nan 0.000 0.429 29 L N 6.018 127.235 121.223 -0.010 0.000 3.110 29 L HA 0.377 4.760 4.340 0.072 0.000 0.266 29 L C -0.672 176.260 176.870 0.102 0.000 1.257 29 L CA -0.254 54.628 54.840 0.070 0.000 1.038 29 L CB 0.443 42.575 42.059 0.121 0.000 1.395 29 L HN 0.315 nan 8.230 nan 0.000 0.566 30 V N -1.198 118.733 119.914 0.028 0.000 2.531 30 V HA 0.307 4.470 4.120 0.072 0.000 0.301 30 V C -0.075 175.980 176.094 -0.065 0.000 1.034 30 V CA -0.508 61.809 62.300 0.028 0.000 0.865 30 V CB 2.280 34.069 31.823 -0.056 0.000 0.995 30 V HN 0.049 nan 8.190 nan 0.000 0.424 31 D N 2.400 122.707 120.400 -0.156 0.000 2.324 31 D HA 0.172 4.855 4.640 0.072 0.000 0.212 31 D C 0.808 176.913 176.300 -0.324 0.000 0.984 31 D CA 0.688 54.559 54.000 -0.214 0.000 0.885 31 D CB 0.778 41.439 40.800 -0.232 0.000 0.996 31 D HN 0.457 nan 8.370 nan 0.000 0.505 32 R N 0.174 120.351 120.500 -0.539 0.000 2.594 32 R HA 0.311 4.693 4.340 0.072 0.000 0.265 32 R C -1.738 174.275 176.300 -0.479 0.000 1.070 32 R CA -0.528 55.233 56.100 -0.565 0.000 0.909 32 R CB 1.683 31.523 30.300 -0.768 0.000 1.243 32 R HN -0.213 nan 8.270 nan 0.000 0.455 33 I N 3.820 124.173 120.570 -0.361 0.000 2.330 33 I HA 0.177 4.390 4.170 0.072 0.000 0.289 33 I C 1.442 177.470 176.117 -0.149 0.000 1.001 33 I CA -0.308 60.842 61.300 -0.248 0.000 1.193 33 I CB 1.234 39.054 38.000 -0.301 0.000 1.345 33 I HN 0.874 nan 8.210 nan 0.000 0.461 34 T N 1.722 116.226 114.554 -0.083 0.000 3.039 34 T HA 0.252 4.645 4.350 0.072 0.000 0.250 34 T C 0.546 175.238 174.700 -0.013 0.000 1.052 34 T CA 0.203 62.274 62.100 -0.049 0.000 1.125 34 T CB 0.419 69.294 68.868 0.012 0.000 0.908 34 T HN 0.553 nan 8.240 nan 0.000 0.473 35 E N 0.236 120.442 120.200 0.009 0.000 2.275 35 E HA 0.647 5.039 4.350 0.072 0.000 0.270 35 E C -2.116 174.534 176.600 0.083 0.000 0.882 35 E CA -0.840 55.586 56.400 0.044 0.000 0.758 35 E CB 2.623 32.343 29.700 0.033 0.000 1.195 35 E HN 0.121 nan 8.360 nan 0.000 0.419 36 L N 2.360 123.662 121.223 0.132 0.000 2.439 36 L HA 0.343 4.726 4.340 0.072 0.000 0.270 36 L C -1.613 175.333 176.870 0.127 0.000 0.972 36 L CA -0.079 54.857 54.840 0.160 0.000 0.836 36 L CB 1.819 44.056 42.059 0.297 0.000 1.255 36 L HN 0.497 nan 8.230 nan 0.000 0.404 37 Q N 3.793 123.651 119.800 0.095 0.000 2.309 37 Q HA 0.722 5.105 4.340 0.072 0.000 0.270 37 Q C -0.486 175.554 176.000 0.067 0.000 1.023 37 Q CA -0.725 55.125 55.803 0.079 0.000 0.758 37 Q CB 2.087 30.865 28.738 0.068 0.000 1.247 37 Q HN 0.833 nan 8.270 nan 0.000 0.455 38 A N 2.977 125.835 122.820 0.063 0.000 2.548 38 A HA 0.051 4.414 4.320 0.072 0.000 0.247 38 A C 0.251 177.866 177.584 0.052 0.000 1.067 38 A CA 0.658 52.723 52.037 0.045 0.000 0.757 38 A CB -0.417 18.611 19.000 0.047 0.000 0.996 38 A HN 1.097 nan 8.150 nan 0.000 0.504 39 N N 0.567 119.302 118.700 0.057 0.000 2.828 39 N HA -0.256 4.527 4.740 0.072 0.000 0.248 39 N C 0.759 176.309 175.510 0.066 0.000 1.044 39 N CA 1.721 54.806 53.050 0.058 0.000 0.851 39 N CB -0.816 37.694 38.487 0.038 0.000 1.136 39 N HN 0.866 nan 8.380 nan 0.000 0.572 40 Q N -0.591 119.252 119.800 0.072 0.000 2.380 40 Q HA 0.236 4.619 4.340 0.072 0.000 0.181 40 Q C -0.023 176.022 176.000 0.076 0.000 0.657 40 Q CA 0.294 56.139 55.803 0.070 0.000 0.819 40 Q CB 0.690 29.465 28.738 0.061 0.000 1.184 40 Q HN 0.381 nan 8.270 nan 0.000 0.535 41 K N -0.298 120.145 120.400 0.073 0.000 2.578 41 K HA 0.659 5.022 4.320 0.072 0.000 0.287 41 K C -1.690 174.950 176.600 0.067 0.000 1.010 41 K CA -0.761 55.572 56.287 0.076 0.000 0.889 41 K CB 1.982 34.533 32.500 0.084 0.000 1.514 41 K HN 0.148 nan 8.250 nan 0.000 0.424 42 I N 1.336 121.943 120.570 0.062 0.000 2.656 42 I HA 0.427 4.640 4.170 0.072 0.000 0.292 42 I C -1.790 174.333 176.117 0.010 0.000 1.144 42 I CA -1.060 60.266 61.300 0.042 0.000 1.038 42 I CB 2.314 40.336 38.000 0.037 0.000 1.244 42 I HN 0.502 nan 8.210 nan 0.000 0.420 43 V N 6.968 126.862 119.914 -0.032 0.000 2.444 43 V HA 0.908 5.071 4.120 0.072 0.000 0.294 43 V C -0.041 175.996 176.094 -0.096 0.000 1.022 43 V CA -0.229 61.982 62.300 -0.148 0.000 0.850 43 V CB 1.098 32.802 31.823 -0.198 0.000 0.992 43 V HN 0.847 nan 8.190 nan 0.000 0.426 44 A N 4.638 127.420 122.820 -0.063 0.000 2.569 44 A HA 1.047 5.410 4.320 0.072 0.000 0.290 44 A C -1.516 176.101 177.584 0.054 0.000 1.136 44 A CA -0.628 51.401 52.037 -0.014 0.000 0.710 44 A CB 2.176 21.170 19.000 -0.010 0.000 1.303 44 A HN 1.300 nan 8.150 nan 0.000 0.413 45 Y N -1.000 119.235 120.300 -0.109 0.000 2.615 45 Y HA 0.814 5.387 4.550 0.039 0.000 0.341 45 Y C -0.854 174.957 175.900 -0.148 0.000 1.089 45 Y CA -1.042 56.906 58.100 -0.253 0.000 1.049 45 Y CB 1.591 39.908 38.460 -0.238 0.000 1.296 45 Y HN 0.691 nan 8.280 nan 0.000 0.470 46 K N 2.424 122.776 120.400 -0.080 0.000 2.397 46 K HA 0.396 4.759 4.320 0.072 0.000 0.253 46 K C -1.403 175.218 176.600 0.035 0.000 0.932 46 K CA -0.793 55.482 56.287 -0.020 0.000 0.795 46 K CB 1.130 33.646 32.500 0.026 0.000 1.159 46 K HN 0.878 nan 8.250 nan 0.000 0.424 47 N N 3.421 122.180 118.700 0.098 0.000 2.518 47 N HA 0.157 4.940 4.740 0.072 0.000 0.266 47 N C -0.412 175.073 175.510 -0.040 0.000 1.196 47 N CA 0.011 53.096 53.050 0.057 0.000 0.947 47 N CB 0.531 39.081 38.487 0.105 0.000 1.098 47 N HN 0.432 nan 8.380 nan 0.000 0.450 48 I N 1.058 121.588 120.570 -0.065 0.000 2.339 48 I HA 0.253 4.466 4.170 0.072 0.000 0.290 48 I C 0.779 176.927 176.117 0.053 0.000 0.994 48 I CA -0.321 60.948 61.300 -0.052 0.000 1.191 48 I CB 0.740 38.666 38.000 -0.124 0.000 1.343 48 I HN 0.278 nan 8.210 nan 0.000 0.458 49 T N 4.409 119.050 114.554 0.144 0.000 2.907 49 T HA 0.364 4.757 4.350 0.072 0.000 0.292 49 T C 0.630 175.435 174.700 0.176 0.000 1.043 49 T CA -0.404 61.777 62.100 0.135 0.000 1.003 49 T CB 1.093 70.037 68.868 0.126 0.000 1.084 49 T HN 0.366 nan 8.240 nan 0.000 0.483 50 F N 3.484 123.408 119.950 -0.042 0.000 2.216 50 F HA 0.096 4.652 4.527 0.048 0.000 0.300 50 F C 1.844 177.728 175.800 0.140 0.000 1.085 50 F CA 1.374 59.325 58.000 -0.080 0.000 1.326 50 F CB -0.077 38.860 39.000 -0.106 0.000 1.027 50 F HN 0.677 nan 8.300 nan 0.000 0.497 51 N N 1.242 120.032 118.700 0.151 0.000 2.626 51 N HA -0.073 4.710 4.740 0.072 0.000 0.226 51 N C -0.853 174.719 175.510 0.104 0.000 1.376 51 N CA 0.110 53.220 53.050 0.100 0.000 0.894 51 N CB -0.336 38.230 38.487 0.130 0.000 1.218 51 N HN 0.495 nan 8.380 nan 0.000 0.492 52 E N -0.401 119.878 120.200 0.133 0.000 2.199 52 E HA 0.036 4.429 4.350 0.072 0.000 0.269 52 E C -0.164 176.454 176.600 0.030 0.000 0.899 52 E CA -0.695 55.788 56.400 0.137 0.000 0.772 52 E CB 1.686 31.494 29.700 0.181 0.000 1.155 52 E HN 0.056 nan 8.360 nan 0.000 0.408 53 D N 1.827 122.236 120.400 0.015 0.000 2.182 53 D HA -0.156 4.527 4.640 0.072 0.000 0.201 53 D C 1.779 178.010 176.300 -0.114 0.000 0.986 53 D CA 1.328 55.312 54.000 -0.027 0.000 0.847 53 D CB 0.223 41.035 40.800 0.020 0.000 0.942 53 D HN 0.357 nan 8.370 nan 0.000 0.467 54 V N -1.342 118.435 119.914 -0.228 0.000 2.453 54 V HA -0.246 3.917 4.120 0.072 0.000 0.252 54 V C 2.213 178.103 176.094 -0.339 0.000 1.068 54 V CA 1.489 63.572 62.300 -0.361 0.000 1.070 54 V CB -1.500 29.980 31.823 -0.572 0.000 0.664 54 V HN 0.095 nan 8.190 nan 0.000 0.461 55 F N 1.216 121.091 119.950 -0.124 0.000 2.546 55 F HA 0.013 4.568 4.527 0.047 0.000 0.298 55 F C 2.404 178.140 175.800 -0.106 0.000 1.120 55 F CA 1.042 58.967 58.000 -0.124 0.000 1.456 55 F CB -0.598 38.270 39.000 -0.220 0.000 1.088 55 F HN 0.193 nan 8.300 nan 0.000 0.572 56 N N 0.261 118.974 118.700 0.021 0.000 2.223 56 N HA -0.104 4.679 4.740 0.072 0.000 0.185 56 N C 2.042 177.580 175.510 0.047 0.000 1.016 56 N CA 1.442 54.513 53.050 0.034 0.000 0.863 56 N CB -0.448 38.044 38.487 0.008 0.000 0.983 56 N HN 0.363 nan 8.380 nan 0.000 0.429 57 G N -2.205 106.598 108.800 0.005 0.000 3.228 57 G HA2 -0.033 3.970 3.960 0.072 0.000 0.245 57 G HA3 -0.033 3.970 3.960 0.072 0.000 0.245 57 G C 0.088 174.947 174.900 -0.068 0.000 1.051 57 G CA -0.055 45.043 45.100 -0.002 0.000 0.809 57 G HN 0.283 nan 8.290 nan 0.000 0.531 58 H N -0.285 118.629 119.070 -0.260 0.000 2.490 58 H HA 0.450 5.049 4.556 0.071 0.000 0.230 58 H C -1.482 173.625 175.328 -0.370 0.000 1.417 58 H CA -0.503 55.116 56.048 -0.715 0.000 1.449 58 H CB -0.136 29.192 29.762 -0.723 0.000 1.649 58 H HN 0.043 nan 8.280 nan 0.000 0.519 59 F N 1.496 121.520 119.950 0.123 0.000 2.598 59 F HA 0.435 5.007 4.527 0.075 0.000 0.327 59 F C -1.946 173.907 175.800 0.090 0.000 1.057 59 F CA -2.448 55.559 58.000 0.010 0.000 0.957 59 F CB 1.259 40.204 39.000 -0.091 0.000 1.278 59 F HN 0.263 nan 8.300 nan 0.000 0.484 60 P HA 0.087 nan 4.420 nan 0.000 0.265 60 P C -0.298 177.110 177.300 0.180 0.000 1.193 60 P CA 0.701 63.916 63.100 0.192 0.000 0.765 60 P CB 0.290 32.074 31.700 0.139 0.000 0.823 61 N N -0.306 118.496 118.700 0.170 0.000 2.809 61 N HA -0.254 4.529 4.740 0.072 0.000 0.244 61 N C -0.078 175.508 175.510 0.126 0.000 1.018 61 N CA 1.811 54.937 53.050 0.125 0.000 0.917 61 N CB -1.031 37.504 38.487 0.080 0.000 1.130 61 N HN 0.467 nan 8.380 nan 0.000 0.591 62 K N -0.211 120.302 120.400 0.188 0.000 2.756 62 K HA 0.260 4.623 4.320 0.072 0.000 0.218 62 K C -2.963 173.808 176.600 0.285 0.000 1.057 62 K CA -1.662 54.744 56.287 0.198 0.000 1.056 62 K CB 1.352 33.951 32.500 0.166 0.000 1.235 62 K HN -0.144 nan 8.250 nan 0.000 0.547 63 P HA 0.160 nan 4.420 nan 0.000 0.276 63 P C -0.774 176.709 177.300 0.305 0.000 1.264 63 P CA 0.029 63.283 63.100 0.257 0.000 0.769 63 P CB 0.545 32.204 31.700 -0.068 0.000 0.840 64 I N 4.443 125.345 120.570 0.554 0.000 2.478 64 I HA 0.249 4.462 4.170 0.072 0.000 0.287 64 I C 0.054 176.531 176.117 0.601 0.000 1.042 64 I CA -1.091 60.525 61.300 0.527 0.000 1.067 64 I CB 1.589 39.847 38.000 0.429 0.000 1.233 64 I HN 0.149 nan 8.210 nan 0.000 0.431 65 F N 9.032 129.225 119.950 0.404 0.000 2.571 65 F HA 0.267 4.852 4.527 0.097 0.000 0.384 65 F C -1.903 173.779 175.800 -0.196 0.000 1.058 65 F CA -1.770 56.263 58.000 0.055 0.000 1.200 65 F CB 0.372 39.460 39.000 0.146 0.000 1.077 65 F HN 0.239 nan 8.300 nan 0.000 0.558 66 P HA 0.052 nan 4.420 nan 0.000 0.263 66 P C 0.675 177.606 177.300 -0.615 0.000 1.195 66 P CA 0.493 62.996 63.100 -0.994 0.000 0.762 66 P CB 0.764 31.787 31.700 -1.129 0.000 0.799 67 G N 2.911 111.378 108.800 -0.554 0.000 2.469 67 G HA2 -0.267 3.736 3.960 0.072 0.000 0.220 67 G HA3 -0.267 3.736 3.960 0.072 0.000 0.220 67 G C 1.319 176.072 174.900 -0.246 0.000 1.136 67 G CA 1.119 45.773 45.100 -0.743 0.000 0.759 67 G HN 0.496 nan 8.290 nan 0.000 0.562 68 V N -1.180 118.591 119.914 -0.238 0.000 2.626 68 V HA 0.055 4.218 4.120 0.072 0.000 0.252 68 V C 2.523 178.559 176.094 -0.098 0.000 1.067 68 V CA 1.377 63.620 62.300 -0.094 0.000 1.081 68 V CB -0.405 31.332 31.823 -0.143 0.000 0.686 68 V HN 0.340 nan 8.190 nan 0.000 0.468 69 L N -0.788 120.297 121.223 -0.231 0.000 2.375 69 L HA 0.156 4.539 4.340 0.072 0.000 0.215 69 L C 2.530 179.477 176.870 0.129 0.000 1.108 69 L CA 0.819 55.541 54.840 -0.196 0.000 0.830 69 L CB -0.289 41.391 42.059 -0.631 0.000 0.959 69 L HN 0.251 nan 8.230 nan 0.000 0.457 70 I N -0.386 120.325 120.570 0.235 0.000 2.127 70 I HA -0.281 3.932 4.170 0.072 0.000 0.241 70 I C 2.477 178.785 176.117 0.318 0.000 1.075 70 I CA 1.271 62.839 61.300 0.447 0.000 1.334 70 I CB -0.335 37.947 38.000 0.471 0.000 1.040 70 I HN 0.011 nan 8.210 nan 0.000 0.405 71 V N 0.700 120.773 119.914 0.265 0.000 2.332 71 V HA -0.294 3.869 4.120 0.072 0.000 0.248 71 V C 2.522 178.733 176.094 0.196 0.000 1.055 71 V CA 2.214 64.643 62.300 0.215 0.000 1.038 71 V CB -0.723 31.218 31.823 0.197 0.000 0.651 71 V HN 0.432 nan 8.190 nan 0.000 0.450 72 E N 1.112 121.407 120.200 0.159 0.000 2.058 72 E HA -0.160 4.233 4.350 0.072 0.000 0.194 72 E C 2.219 178.795 176.600 -0.039 0.000 0.997 72 E CA 1.812 58.306 56.400 0.157 0.000 0.801 72 E CB -0.914 28.840 29.700 0.090 0.000 0.746 72 E HN 0.474 nan 8.360 nan 0.000 0.450 73 G N 0.234 108.970 108.800 -0.107 0.000 2.421 73 G HA2 -0.285 3.718 3.960 0.072 0.000 0.216 73 G HA3 -0.285 3.718 3.960 0.072 0.000 0.216 73 G C 1.645 175.933 174.900 -1.020 0.000 1.171 73 G CA 1.191 45.997 45.100 -0.490 0.000 0.775 73 G HN 0.276 nan 8.290 nan 0.000 0.543 74 M N 0.779 119.940 119.600 -0.732 0.000 2.149 74 M HA -0.030 4.493 4.480 0.072 0.000 0.261 74 M C 3.011 179.168 176.300 -0.239 0.000 1.064 74 M CA 1.429 56.475 55.300 -0.422 0.000 1.102 74 M CB -0.203 32.370 32.600 -0.045 0.000 1.369 74 M HN 0.327 nan 8.290 nan 0.000 0.408 75 A N -0.158 122.568 122.820 -0.158 0.000 1.930 75 A HA -0.179 4.184 4.320 0.072 0.000 0.217 75 A C 1.986 179.419 177.584 -0.250 0.000 1.175 75 A CA 1.379 53.290 52.037 -0.211 0.000 0.627 75 A CB -0.571 18.239 19.000 -0.316 0.000 0.815 75 A HN 0.549 nan 8.150 nan 0.000 0.443 76 Q N -0.321 119.313 119.800 -0.276 0.000 2.119 76 Q HA -0.090 4.293 4.340 0.072 0.000 0.201 76 Q C 2.420 178.320 176.000 -0.166 0.000 0.972 76 Q CA 1.553 57.193 55.803 -0.272 0.000 0.847 76 Q CB -0.159 28.343 28.738 -0.393 0.000 0.903 76 Q HN 0.642 nan 8.270 nan 0.000 0.433 77 S N 0.485 116.048 115.700 -0.228 0.000 2.356 77 S HA -0.151 4.362 4.470 0.072 0.000 0.223 77 S C 1.970 176.535 174.600 -0.058 0.000 1.032 77 S CA 1.214 59.334 58.200 -0.133 0.000 1.005 77 S CB -0.666 62.440 63.200 -0.156 0.000 0.867 77 S HN 0.643 nan 8.310 nan 0.000 0.449 78 G N 1.247 109.990 108.800 -0.096 0.000 2.440 78 G HA2 -0.092 3.911 3.960 0.072 0.000 0.218 78 G HA3 -0.092 3.911 3.960 0.072 0.000 0.218 78 G C 1.455 176.268 174.900 -0.145 0.000 1.154 78 G CA 1.011 46.058 45.100 -0.088 0.000 0.767 78 G HN 0.567 nan 8.290 nan 0.000 0.552 79 G N 0.325 109.052 108.800 -0.121 0.000 2.446 79 G HA2 -0.228 3.775 3.960 0.072 0.000 0.217 79 G HA3 -0.228 3.775 3.960 0.072 0.000 0.217 79 G C 1.637 176.559 174.900 0.037 0.000 1.168 79 G CA 0.892 45.942 45.100 -0.083 0.000 0.771 79 G HN 0.372 nan 8.290 nan 0.000 0.551 80 F N 0.593 120.504 119.950 -0.066 0.000 2.134 80 F HA -0.034 4.540 4.527 0.078 0.000 0.299 80 F C 2.345 178.037 175.800 -0.179 0.000 1.097 80 F CA 1.345 59.290 58.000 -0.091 0.000 1.264 80 F CB -0.102 38.802 39.000 -0.159 0.000 1.001 80 F HN 0.130 nan 8.300 nan 0.000 0.479 81 L N 0.484 121.703 121.223 -0.008 0.000 2.083 81 L HA -0.070 4.313 4.340 0.072 0.000 0.209 81 L C 2.384 178.919 176.870 -0.558 0.000 1.083 81 L CA 2.011 56.748 54.840 -0.172 0.000 0.752 81 L CB -1.270 40.727 42.059 -0.104 0.000 0.899 81 L HN 0.145 nan 8.230 nan 0.000 0.433 82 A N -0.946 121.378 122.820 -0.827 0.000 1.855 82 A HA -0.189 4.174 4.320 0.072 0.000 0.215 82 A C 2.139 179.063 177.584 -1.101 0.000 1.191 82 A CA 1.779 52.830 52.037 -1.642 0.000 0.613 82 A CB -1.153 16.869 19.000 -1.629 0.000 0.829 82 A HN 0.420 nan 8.150 nan 0.000 0.442 83 F N 1.191 120.733 119.950 -0.680 0.000 2.091 83 F HA -0.247 4.323 4.527 0.072 0.000 0.299 83 F C 3.030 178.577 175.800 -0.421 0.000 1.103 83 F CA 2.321 60.056 58.000 -0.440 0.000 1.228 83 F CB -0.718 38.053 39.000 -0.381 0.000 0.984 83 F HN 0.408 nan 8.300 nan 0.000 0.477 84 T N -4.216 110.151 114.554 -0.311 0.000 2.896 84 T HA -0.070 4.323 4.350 0.072 0.000 0.263 84 T C 2.090 176.688 174.700 -0.170 0.000 1.050 84 T CA 1.147 63.101 62.100 -0.244 0.000 1.140 84 T CB -0.636 68.031 68.868 -0.334 0.000 0.877 84 T HN 0.109 nan 8.240 nan 0.000 0.457 85 S N 1.525 117.070 115.700 -0.258 0.000 2.382 85 S HA 0.039 4.552 4.470 0.072 0.000 0.228 85 S C 1.811 176.319 174.600 -0.153 0.000 1.027 85 S CA 0.700 58.807 58.200 -0.155 0.000 0.991 85 S CB -0.489 62.634 63.200 -0.129 0.000 0.823 85 S HN 0.209 nan 8.310 nan 0.000 0.469 86 L N -0.144 120.861 121.223 -0.363 0.000 2.023 86 L HA 0.092 4.475 4.340 0.072 0.000 0.205 86 L C 1.414 177.946 176.870 -0.563 0.000 1.073 86 L CA 1.622 56.077 54.840 -0.642 0.000 0.745 86 L CB -0.614 40.614 42.059 -1.385 0.000 0.900 86 L HN 0.481 nan 8.230 nan 0.000 0.435 87 W N -1.379 119.912 121.300 -0.015 0.000 2.534 87 W HA 0.532 5.234 4.660 0.070 0.000 0.339 87 W C 1.032 177.547 176.519 -0.007 0.000 0.961 87 W CA 0.488 57.830 57.345 -0.005 0.000 1.545 87 W CB -0.928 28.526 29.460 -0.009 0.000 1.104 87 W HN 0.221 nan 8.180 nan 0.000 0.538 88 G N 1.859 110.743 108.800 0.140 0.000 2.693 88 G HA2 -0.324 3.679 3.960 0.072 0.000 0.226 88 G HA3 -0.324 3.679 3.960 0.072 0.000 0.226 88 G C -0.882 174.086 174.900 0.114 0.000 1.354 88 G CA -0.556 44.620 45.100 0.127 0.000 0.873 88 G HN 0.063 nan 8.290 nan 0.000 0.562 89 F N 2.551 122.525 119.950 0.040 0.000 2.566 89 F HA 0.477 5.046 4.527 0.069 0.000 0.349 89 F C 0.364 176.186 175.800 0.038 0.000 1.245 89 F CA 0.118 58.132 58.000 0.023 0.000 1.169 89 F CB 0.376 39.454 39.000 0.131 0.000 1.470 89 F HN 0.374 nan 8.300 nan 0.000 0.634 90 D N 7.556 127.841 120.400 -0.192 0.000 2.408 90 D HA 0.268 4.951 4.640 0.072 0.000 0.261 90 D C -2.093 174.037 176.300 -0.284 0.000 1.190 90 D CA -2.090 51.833 54.000 -0.127 0.000 0.910 90 D CB 1.789 42.571 40.800 -0.030 0.000 1.097 90 D HN 0.179 nan 8.370 nan 0.000 0.522 91 P HA -0.098 nan 4.420 nan 0.000 0.218 91 P C 1.162 178.345 177.300 -0.195 0.000 1.148 91 P CA 0.755 63.687 63.100 -0.279 0.000 0.822 91 P CB 0.658 32.277 31.700 -0.134 0.000 0.784 92 E N -0.522 119.592 120.200 -0.144 0.000 2.047 92 E HA -0.130 4.263 4.350 0.072 0.000 0.191 92 E C 2.062 178.554 176.600 -0.179 0.000 0.987 92 E CA 0.831 57.154 56.400 -0.129 0.000 0.799 92 E CB -0.933 28.712 29.700 -0.091 0.000 0.752 92 E HN 0.285 nan 8.360 nan 0.000 0.449 93 I N 0.731 121.158 120.570 -0.238 0.000 2.252 93 I HA -0.233 3.980 4.170 0.072 0.000 0.245 93 I C 2.163 178.091 176.117 -0.316 0.000 1.102 93 I CA 1.323 62.405 61.300 -0.363 0.000 1.385 93 I CB -0.075 37.556 38.000 -0.616 0.000 1.064 93 I HN 0.002 nan 8.210 nan 0.000 0.414 94 A N 1.658 124.322 122.820 -0.260 0.000 1.940 94 A HA -0.288 4.075 4.320 0.072 0.000 0.219 94 A C 2.286 179.748 177.584 -0.204 0.000 1.176 94 A CA 2.138 54.025 52.037 -0.249 0.000 0.631 94 A CB -0.793 17.902 19.000 -0.509 0.000 0.814 94 A HN 0.666 nan 8.150 nan 0.000 0.446 95 K N 0.035 120.322 120.400 -0.189 0.000 2.442 95 K HA -0.095 4.268 4.320 0.072 0.000 0.198 95 K C 1.442 177.979 176.600 -0.104 0.000 1.042 95 K CA 1.719 57.922 56.287 -0.140 0.000 0.958 95 K CB -0.589 31.840 32.500 -0.119 0.000 0.766 95 K HN 0.509 nan 8.250 nan 0.000 0.474 96 T N -1.575 112.915 114.554 -0.106 0.000 3.035 96 T HA 0.096 4.489 4.350 0.072 0.000 0.259 96 T C 0.610 175.283 174.700 -0.046 0.000 1.078 96 T CA -0.118 61.933 62.100 -0.082 0.000 1.132 96 T CB 0.101 68.904 68.868 -0.109 0.000 0.900 96 T HN 0.007 nan 8.240 nan 0.000 0.480 97 K N 1.668 122.066 120.400 -0.003 0.000 2.106 97 K HA 0.707 5.070 4.320 0.072 0.000 0.246 97 K C 0.088 176.721 176.600 0.055 0.000 0.987 97 K CA -0.887 55.443 56.287 0.072 0.000 0.904 97 K CB 1.950 34.591 32.500 0.234 0.000 1.071 97 K HN 0.530 nan 8.250 nan 0.000 0.453 98 I N -3.193 117.375 120.570 -0.004 0.000 3.264 98 I HA 0.554 4.767 4.170 0.072 0.000 0.315 98 I C -0.825 175.201 176.117 -0.151 0.000 1.154 98 I CA -1.358 59.867 61.300 -0.124 0.000 0.962 98 I CB 2.082 39.903 38.000 -0.298 0.000 1.265 98 I HN 0.088 nan 8.210 nan 0.000 0.463 99 V N 2.052 121.833 119.914 -0.221 0.000 2.459 99 V HA 0.449 4.612 4.120 0.072 0.000 0.295 99 V C -1.146 174.805 176.094 -0.238 0.000 1.029 99 V CA -0.417 61.795 62.300 -0.148 0.000 0.874 99 V CB 1.120 32.962 31.823 0.032 0.000 0.985 99 V HN 0.586 nan 8.190 nan 0.000 0.438 100 Y N 2.780 123.085 120.300 0.009 0.000 2.335 100 Y HA 0.515 5.109 4.550 0.073 0.000 0.338 100 Y C -0.007 175.921 175.900 0.047 0.000 0.977 100 Y CA -0.636 57.495 58.100 0.053 0.000 1.114 100 Y CB 1.785 40.276 38.460 0.051 0.000 1.182 100 Y HN 0.557 nan 8.280 nan 0.000 0.463 101 F N 4.178 124.255 119.950 0.211 0.000 2.543 101 F HA 0.032 4.600 4.527 0.069 0.000 0.375 101 F C 1.092 176.960 175.800 0.112 0.000 1.075 101 F CA 0.483 58.563 58.000 0.133 0.000 1.225 101 F CB 0.686 39.747 39.000 0.101 0.000 1.099 101 F HN 0.636 nan 8.300 nan 0.000 0.561 102 M N 1.447 121.227 119.600 0.299 0.000 2.738 102 M HA 0.092 4.615 4.480 0.072 0.000 0.256 102 M C 0.349 176.759 176.300 0.183 0.000 1.253 102 M CA 0.640 56.053 55.300 0.188 0.000 1.223 102 M CB 0.289 32.959 32.600 0.117 0.000 1.263 102 M HN 0.596 nan 8.290 nan 0.000 0.521 103 T N -0.807 113.881 114.554 0.223 0.000 2.900 103 T HA 0.739 5.132 4.350 0.072 0.000 0.303 103 T C -0.822 174.010 174.700 0.221 0.000 1.142 103 T CA -0.832 61.367 62.100 0.166 0.000 1.007 103 T CB 2.247 71.175 68.868 0.099 0.000 1.156 103 T HN 0.092 nan 8.240 nan 0.000 0.490 104 I N 1.366 122.009 120.570 0.120 0.000 2.582 104 I HA 0.715 4.928 4.170 0.072 0.000 0.292 104 I C -1.135 175.012 176.117 0.051 0.000 1.066 104 I CA -0.571 60.790 61.300 0.102 0.000 1.053 104 I CB 2.242 40.250 38.000 0.014 0.000 1.241 104 I HN 0.732 nan 8.210 nan 0.000 0.421 105 D N 3.651 124.078 120.400 0.045 0.000 2.609 105 D HA 0.357 5.040 4.640 0.072 0.000 0.239 105 D C -1.076 175.224 176.300 -0.000 0.000 1.229 105 D CA -0.605 53.406 54.000 0.019 0.000 0.808 105 D CB 1.656 42.471 40.800 0.024 0.000 1.448 105 D HN 0.445 nan 8.370 nan 0.000 0.433 106 K N -0.191 120.199 120.400 -0.016 0.000 3.096 106 K HA -0.133 4.230 4.320 0.072 0.000 0.266 106 K C -0.384 176.172 176.600 -0.073 0.000 1.043 106 K CA 0.621 56.888 56.287 -0.033 0.000 0.758 106 K CB -1.494 30.997 32.500 -0.015 0.000 1.260 106 K HN 0.259 nan 8.250 nan 0.000 0.481 107 V N -0.336 119.507 119.914 -0.119 0.000 2.439 107 V HA 0.528 4.691 4.120 0.072 0.000 0.282 107 V C -0.251 175.628 176.094 -0.358 0.000 1.039 107 V CA -0.272 61.870 62.300 -0.263 0.000 0.913 107 V CB 1.382 33.016 31.823 -0.315 0.000 0.983 107 V HN 0.274 nan 8.190 nan 0.000 0.460 108 K N 5.881 126.021 120.400 -0.434 0.000 2.507 108 K HA 0.572 4.935 4.320 0.072 0.000 0.251 108 K C -1.570 174.793 176.600 -0.396 0.000 0.943 108 K CA -0.185 55.907 56.287 -0.325 0.000 0.794 108 K CB 2.128 34.555 32.500 -0.121 0.000 1.188 108 K HN 0.698 nan 8.250 nan 0.000 0.428 109 F N 2.434 122.422 119.950 0.064 0.000 2.415 109 F HA 0.421 4.991 4.527 0.072 0.000 0.348 109 F C 1.397 177.238 175.800 0.068 0.000 1.119 109 F CA -0.577 57.468 58.000 0.076 0.000 1.069 109 F CB 1.454 40.505 39.000 0.086 0.000 1.124 109 F HN 0.394 nan 8.300 nan 0.000 0.472 110 R N 2.264 122.902 120.500 0.231 0.000 2.191 110 R HA 0.405 4.788 4.340 0.072 0.000 0.196 110 R C -0.302 176.083 176.300 0.141 0.000 0.991 110 R CA 0.378 56.566 56.100 0.147 0.000 1.075 110 R CB 0.641 30.999 30.300 0.096 0.000 1.040 110 R HN 0.475 nan 8.270 nan 0.000 0.526 111 I N 2.799 123.464 120.570 0.157 0.000 2.499 111 I HA 0.287 4.500 4.170 0.072 0.000 0.288 111 I C -2.423 173.783 176.117 0.148 0.000 1.048 111 I CA -2.672 58.705 61.300 0.128 0.000 1.062 111 I CB 2.348 40.407 38.000 0.098 0.000 1.238 111 I HN -0.158 nan 8.210 nan 0.000 0.426 112 P HA 0.042 nan 4.420 nan 0.000 0.265 112 P C -0.588 176.803 177.300 0.152 0.000 1.187 112 P CA -0.013 63.175 63.100 0.148 0.000 0.766 112 P CB 0.780 32.565 31.700 0.141 0.000 0.820 113 V N 3.598 123.628 119.914 0.194 0.000 2.427 113 V HA 0.497 4.660 4.120 0.072 0.000 0.286 113 V C 0.801 177.039 176.094 0.239 0.000 1.034 113 V CA -0.059 62.357 62.300 0.193 0.000 0.893 113 V CB 1.437 33.393 31.823 0.221 0.000 0.982 113 V HN 0.853 nan 8.190 nan 0.000 0.452 114 T N 3.180 117.822 114.554 0.147 0.000 2.901 114 T HA 0.636 5.029 4.350 0.072 0.000 0.293 114 T C -3.143 171.562 174.700 0.008 0.000 1.084 114 T CA -2.584 59.574 62.100 0.096 0.000 1.008 114 T CB 2.158 71.058 68.868 0.052 0.000 1.170 114 T HN 0.330 nan 8.240 nan 0.000 0.509 115 P HA 0.310 nan 4.420 nan 0.000 0.262 115 P C 1.126 178.403 177.300 -0.038 0.000 1.182 115 P CA 1.512 64.549 63.100 -0.106 0.000 0.761 115 P CB 0.163 31.768 31.700 -0.158 0.000 0.795 116 G N 1.811 110.602 108.800 -0.015 0.000 2.213 116 G HA2 -0.172 3.831 3.960 0.072 0.000 0.226 116 G HA3 -0.172 3.831 3.960 0.072 0.000 0.226 116 G C -0.088 174.798 174.900 -0.024 0.000 0.992 116 G CA -0.360 44.731 45.100 -0.015 0.000 0.632 116 G HN 0.496 nan 8.290 nan 0.000 0.511 117 D N 0.282 120.665 120.400 -0.027 0.000 2.304 117 D HA 0.475 5.158 4.640 0.072 0.000 0.247 117 D C 0.639 176.897 176.300 -0.069 0.000 1.089 117 D CA -0.176 53.799 54.000 -0.042 0.000 0.910 117 D CB 0.880 41.663 40.800 -0.028 0.000 1.199 117 D HN 0.343 nan 8.370 nan 0.000 0.426 118 R N 2.493 122.937 120.500 -0.094 0.000 2.215 118 R HA 0.260 4.643 4.340 0.072 0.000 0.337 118 R C -0.958 175.254 176.300 -0.148 0.000 1.010 118 R CA -0.797 55.222 56.100 -0.136 0.000 0.871 118 R CB 0.149 30.312 30.300 -0.229 0.000 1.134 118 R HN 0.212 nan 8.270 nan 0.000 0.477 119 L N 4.252 125.375 121.223 -0.168 0.000 2.295 119 L HA 0.252 4.635 4.340 0.072 0.000 0.288 119 L C -0.399 176.216 176.870 -0.425 0.000 1.079 119 L CA 0.362 55.047 54.840 -0.259 0.000 0.830 119 L CB 1.004 42.878 42.059 -0.308 0.000 1.200 119 L HN 0.592 nan 8.230 nan 0.000 0.438 120 E N 4.368 124.394 120.200 -0.290 0.000 2.156 120 E HA 0.247 4.640 4.350 0.072 0.000 0.279 120 E C -1.497 174.988 176.600 -0.193 0.000 0.965 120 E CA -0.603 55.655 56.400 -0.237 0.000 0.789 120 E CB 0.667 30.341 29.700 -0.043 0.000 1.098 120 E HN 0.591 nan 8.360 nan 0.000 0.397 121 Y N 3.052 123.356 120.300 0.007 0.000 2.328 121 Y HA 0.268 4.863 4.550 0.074 0.000 0.337 121 Y C 0.104 175.924 175.900 -0.133 0.000 1.008 121 Y CA -0.847 57.262 58.100 0.015 0.000 1.129 121 Y CB 1.110 39.572 38.460 0.003 0.000 1.185 121 Y HN 0.420 nan 8.280 nan 0.000 0.476 122 H N 5.157 124.344 119.070 0.195 0.000 2.792 122 H HA 0.321 4.919 4.556 0.072 0.000 0.298 122 H C -1.114 174.279 175.328 0.108 0.000 1.042 122 H CA -0.583 55.538 56.048 0.122 0.000 1.300 122 H CB 1.263 31.076 29.762 0.085 0.000 1.431 122 H HN 0.396 nan 8.280 nan 0.000 0.496 123 L N 3.407 124.727 121.223 0.161 0.000 2.346 123 L HA 0.298 4.681 4.340 0.072 0.000 0.276 123 L C 0.520 177.452 176.870 0.104 0.000 1.006 123 L CA -0.508 54.402 54.840 0.118 0.000 0.817 123 L CB 2.142 44.245 42.059 0.074 0.000 1.272 123 L HN 0.711 nan 8.230 nan 0.000 0.421 124 E N 2.031 122.291 120.200 0.099 0.000 2.263 124 E HA 0.494 4.887 4.350 0.072 0.000 0.264 124 E C -1.084 175.574 176.600 0.098 0.000 0.923 124 E CA -0.733 55.722 56.400 0.091 0.000 0.802 124 E CB 2.906 32.655 29.700 0.082 0.000 1.228 124 E HN 0.237 nan 8.360 nan 0.000 0.417 125 V N 4.440 124.420 119.914 0.111 0.000 2.461 125 V HA 0.130 4.293 4.120 0.072 0.000 0.275 125 V C 0.543 176.690 176.094 0.089 0.000 1.047 125 V CA -0.148 62.233 62.300 0.135 0.000 0.955 125 V CB 0.362 32.301 31.823 0.194 0.000 0.988 125 V HN 0.844 nan 8.190 nan 0.000 0.471 126 L N 4.771 126.039 121.223 0.075 0.000 2.253 126 L HA 0.421 4.804 4.340 0.072 0.000 0.205 126 L C 1.009 177.892 176.870 0.021 0.000 1.078 126 L CA 0.498 55.365 54.840 0.044 0.000 0.805 126 L CB -0.090 41.991 42.059 0.038 0.000 0.963 126 L HN 0.674 nan 8.230 nan 0.000 0.459 127 K N -0.600 119.806 120.400 0.010 0.000 2.583 127 K HA 0.336 4.699 4.320 0.072 0.000 0.260 127 K C -1.613 174.913 176.600 -0.123 0.000 0.931 127 K CA -0.614 55.640 56.287 -0.056 0.000 0.849 127 K CB 1.524 33.984 32.500 -0.067 0.000 1.347 127 K HN 0.190 nan 8.250 nan 0.000 0.425 128 H N 0.626 119.427 119.070 -0.448 0.000 2.996 128 H HA 0.614 5.214 4.556 0.072 0.000 0.368 128 H C -1.709 173.261 175.328 -0.597 0.000 1.185 128 H CA -1.004 54.567 56.048 -0.795 0.000 1.160 128 H CB 2.095 30.785 29.762 -1.786 0.000 1.820 128 H HN 0.403 nan 8.280 nan 0.000 0.547 129 K N 3.158 123.215 120.400 -0.572 0.000 2.656 129 K HA 0.411 4.774 4.320 0.072 0.000 0.253 129 K C 0.488 176.944 176.600 -0.240 0.000 1.002 129 K CA 0.246 56.299 56.287 -0.390 0.000 0.880 129 K CB 1.320 33.662 32.500 -0.263 0.000 1.232 129 K HN 1.138 nan 8.250 nan 0.000 0.456 130 G N 3.731 112.429 108.800 -0.171 0.000 2.629 130 G HA2 -0.355 3.648 3.960 0.072 0.000 0.313 130 G HA3 -0.355 3.648 3.960 0.072 0.000 0.313 130 G C 0.649 175.569 174.900 0.034 0.000 1.217 130 G CA 0.638 45.708 45.100 -0.049 0.000 0.994 130 G HN 0.533 nan 8.290 nan 0.000 0.549 131 M N 0.840 120.479 119.600 0.066 0.000 2.541 131 M HA 0.282 4.804 4.480 0.072 0.000 0.252 131 M C 1.080 177.510 176.300 0.218 0.000 1.125 131 M CA 0.546 55.929 55.300 0.138 0.000 1.091 131 M CB -0.444 32.217 32.600 0.100 0.000 1.420 131 M HN 0.330 nan 8.290 nan 0.000 0.486 132 I N -0.086 120.540 120.570 0.093 0.000 2.312 132 I HA 0.108 4.321 4.170 0.072 0.000 0.291 132 I C -1.073 175.038 176.117 -0.010 0.000 1.031 132 I CA -0.271 61.070 61.300 0.067 0.000 1.293 132 I CB -0.476 37.516 38.000 -0.014 0.000 1.403 132 I HN 0.168 nan 8.210 nan 0.000 0.484 133 W N 5.125 126.399 121.300 -0.043 0.000 2.538 133 W HA 0.468 5.172 4.660 0.074 0.000 0.322 133 W C 0.189 176.692 176.519 -0.027 0.000 1.028 133 W CA -0.566 56.760 57.345 -0.032 0.000 1.228 133 W CB 1.282 30.685 29.460 -0.094 0.000 1.356 133 W HN 0.437 nan 8.180 nan 0.000 0.452 134 Q N 3.578 123.458 119.800 0.134 0.000 2.340 134 Q HA 0.577 4.960 4.340 0.072 0.000 0.259 134 Q C -0.791 175.279 176.000 0.118 0.000 0.964 134 Q CA -0.502 55.360 55.803 0.098 0.000 0.900 134 Q CB 1.167 29.930 28.738 0.041 0.000 1.228 134 Q HN 0.472 nan 8.270 nan 0.000 0.449 135 V N 0.656 120.636 119.914 0.110 0.000 2.960 135 V HA 1.067 5.230 4.120 0.072 0.000 0.315 135 V C -0.211 175.930 176.094 0.078 0.000 1.087 135 V CA -0.320 62.041 62.300 0.101 0.000 0.982 135 V CB 1.789 33.670 31.823 0.095 0.000 1.039 135 V HN 0.754 nan 8.190 nan 0.000 0.437 136 G N -0.495 108.351 108.800 0.076 0.000 2.718 136 G HA2 0.912 4.915 3.960 0.072 0.000 0.295 136 G HA3 0.912 4.915 3.960 0.072 0.000 0.295 136 G C -0.410 174.537 174.900 0.078 0.000 1.421 136 G CA 0.021 45.162 45.100 0.069 0.000 0.902 136 G HN 1.777 nan 8.290 nan 0.000 0.501 137 G N -0.806 108.042 108.800 0.080 0.000 2.512 137 G HA2 0.715 4.718 3.960 0.072 0.000 0.181 137 G HA3 0.715 4.718 3.960 0.072 0.000 0.181 137 G C -0.417 174.543 174.900 0.101 0.000 1.173 137 G CA 0.930 46.088 45.100 0.096 0.000 0.988 137 G HN 1.740 nan 8.290 nan 0.000 0.485 138 T N -2.082 112.559 114.554 0.145 0.000 2.901 138 T HA 0.860 5.253 4.350 0.072 0.000 0.293 138 T C -0.322 174.521 174.700 0.239 0.000 1.084 138 T CA 0.218 62.403 62.100 0.141 0.000 1.008 138 T CB 1.826 70.734 68.868 0.067 0.000 1.170 138 T HN 2.047 nan 8.240 nan 0.000 0.509 139 A N 1.232 124.187 122.820 0.226 0.000 2.330 139 A HA 0.750 5.113 4.320 0.072 0.000 0.327 139 A C -0.459 177.221 177.584 0.161 0.000 1.155 139 A CA -0.790 51.397 52.037 0.250 0.000 0.803 139 A CB 1.025 20.204 19.000 0.299 0.000 1.208 139 A HN 0.819 nan 8.150 nan 0.000 0.477 140 Q N 0.553 120.432 119.800 0.132 0.000 2.372 140 Q HA 0.618 5.001 4.340 0.072 0.000 0.273 140 Q C -1.534 174.484 176.000 0.030 0.000 1.078 140 Q CA -0.826 55.024 55.803 0.079 0.000 0.806 140 Q CB 2.925 31.708 28.738 0.076 0.000 1.332 140 Q HN 0.482 nan 8.270 nan 0.000 0.435 141 V N 1.995 121.919 119.914 0.018 0.000 2.443 141 V HA 0.153 4.316 4.120 0.072 0.000 0.293 141 V C -0.375 175.712 176.094 -0.011 0.000 1.021 141 V CA -0.461 61.833 62.300 -0.010 0.000 0.848 141 V CB 1.455 33.278 31.823 0.000 0.000 0.998 141 V HN 0.978 nan 8.190 nan 0.000 0.424 142 D N 4.456 124.839 120.400 -0.030 0.000 2.689 142 D HA -0.157 4.526 4.640 0.072 0.000 0.237 142 D C 1.254 177.544 176.300 -0.016 0.000 1.148 142 D CA 1.986 55.969 54.000 -0.028 0.000 0.656 142 D CB -1.004 39.781 40.800 -0.025 0.000 1.050 142 D HN 1.528 nan 8.370 nan 0.000 0.426 143 G N -0.371 108.422 108.800 -0.011 0.000 2.205 143 G HA2 -0.358 3.645 3.960 0.072 0.000 0.261 143 G HA3 -0.358 3.645 3.960 0.072 0.000 0.261 143 G C 0.384 175.272 174.900 -0.020 0.000 0.980 143 G CA 0.660 45.750 45.100 -0.016 0.000 0.632 143 G HN 0.589 nan 8.290 nan 0.000 0.533 144 K N 0.453 120.849 120.400 -0.007 0.000 2.159 144 K HA 0.552 4.915 4.320 0.072 0.000 0.266 144 K C 0.179 176.788 176.600 0.013 0.000 0.975 144 K CA -0.784 55.504 56.287 0.002 0.000 0.865 144 K CB 2.596 35.103 32.500 0.013 0.000 1.087 144 K HN 0.005 nan 8.250 nan 0.000 0.446 145 V N 4.126 124.047 119.914 0.012 0.000 2.446 145 V HA -0.046 4.117 4.120 0.072 0.000 0.276 145 V C 1.299 177.430 176.094 0.063 0.000 1.030 145 V CA 0.123 62.441 62.300 0.030 0.000 1.033 145 V CB 0.732 32.564 31.823 0.015 0.000 0.993 145 V HN 0.725 nan 8.190 nan 0.000 0.477 146 V N 2.448 122.420 119.914 0.096 0.000 3.565 146 V HA 0.721 4.884 4.120 0.072 0.000 0.260 146 V C 0.637 176.850 176.094 0.197 0.000 1.231 146 V CA 0.796 63.180 62.300 0.140 0.000 1.100 146 V CB 0.102 32.013 31.823 0.148 0.000 0.807 146 V HN 0.918 nan 8.190 nan 0.000 0.454 147 A N -0.214 122.703 122.820 0.163 0.000 2.594 147 A HA 0.771 5.134 4.320 0.072 0.000 0.296 147 A C -1.086 176.527 177.584 0.048 0.000 1.061 147 A CA -0.684 51.431 52.037 0.130 0.000 0.689 147 A CB 1.389 20.563 19.000 0.291 0.000 1.280 147 A HN 0.432 nan 8.150 nan 0.000 0.406 148 E N -0.069 120.096 120.200 -0.059 0.000 2.277 148 E HA 0.779 5.172 4.350 0.072 0.000 0.266 148 E C -0.471 176.082 176.600 -0.078 0.000 0.901 148 E CA -0.798 55.580 56.400 -0.038 0.000 0.782 148 E CB 2.464 32.138 29.700 -0.044 0.000 1.228 148 E HN 1.275 nan 8.360 nan 0.000 0.424 149 A N 2.004 124.817 122.820 -0.011 0.000 2.594 149 A HA 0.484 4.847 4.320 0.072 0.000 0.296 149 A C -1.434 176.171 177.584 0.035 0.000 1.061 149 A CA -0.781 51.254 52.037 -0.003 0.000 0.689 149 A CB 1.489 20.509 19.000 0.033 0.000 1.280 149 A HN 0.569 nan 8.150 nan 0.000 0.406 150 E N 0.150 120.374 120.200 0.040 0.000 2.238 150 E HA 0.671 5.064 4.350 0.072 0.000 0.267 150 E C -1.316 175.340 176.600 0.093 0.000 0.887 150 E CA -0.752 55.683 56.400 0.059 0.000 0.769 150 E CB 2.529 32.255 29.700 0.043 0.000 1.187 150 E HN 0.753 nan 8.360 nan 0.000 0.416 151 L N -0.913 120.375 121.223 0.107 0.000 2.540 151 L HA 0.653 5.036 4.340 0.072 0.000 0.256 151 L C -1.269 175.666 176.870 0.108 0.000 1.001 151 L CA -0.925 54.007 54.840 0.154 0.000 0.843 151 L CB 1.844 44.050 42.059 0.245 0.000 1.436 151 L HN 0.316 nan 8.230 nan 0.000 0.410 152 K N 1.316 121.789 120.400 0.121 0.000 2.426 152 K HA 0.925 5.288 4.320 0.072 0.000 0.254 152 K C -1.374 175.261 176.600 0.059 0.000 0.936 152 K CA -0.372 55.968 56.287 0.088 0.000 0.801 152 K CB 2.011 34.562 32.500 0.084 0.000 1.139 152 K HN 1.061 nan 8.250 nan 0.000 0.424 153 A N 3.959 126.794 122.820 0.026 0.000 2.430 153 A HA 0.765 5.128 4.320 0.072 0.000 0.300 153 A C -1.399 176.219 177.584 0.055 0.000 1.124 153 A CA -0.909 51.109 52.037 -0.032 0.000 0.766 153 A CB 1.625 20.514 19.000 -0.185 0.000 1.328 153 A HN 0.784 nan 8.150 nan 0.000 0.424 154 M N 1.524 121.162 119.600 0.064 0.000 2.327 154 M HA 0.593 5.115 4.480 0.072 0.000 0.298 154 M C -1.852 174.481 176.300 0.054 0.000 1.065 154 M CA -0.530 54.827 55.300 0.096 0.000 0.916 154 M CB 1.254 33.936 32.600 0.137 0.000 1.630 154 M HN 0.614 nan 8.290 nan 0.000 0.442 155 I N 3.956 124.522 120.570 -0.005 0.000 2.365 155 I HA 0.605 4.818 4.170 0.072 0.000 0.291 155 I C -0.102 176.053 176.117 0.063 0.000 1.004 155 I CA -0.306 60.950 61.300 -0.074 0.000 1.311 155 I CB 1.417 39.259 38.000 -0.262 0.000 1.401 155 I HN 0.780 nan 8.210 nan 0.000 0.491 156 A N 5.810 128.675 122.820 0.074 0.000 2.454 156 A HA 0.596 4.959 4.320 0.072 0.000 0.302 156 A C -0.335 177.296 177.584 0.078 0.000 1.079 156 A CA -0.719 51.396 52.037 0.131 0.000 0.731 156 A CB 1.371 20.547 19.000 0.295 0.000 1.299 156 A HN 0.579 nan 8.150 nan 0.000 0.413 157 E N 0.000 120.246 120.200 0.076 0.000 2.725 157 E HA 0.000 4.393 4.350 0.072 0.000 0.291 157 E CA 0.000 56.422 56.400 0.037 0.000 0.976 157 E CB 0.000 29.718 29.700 0.030 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440