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 3d04_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 LKAMIAER 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 0.000 175.594 176.000 -0.676 0.000 1.003 11 Q CA 0.000 55.534 55.803 -0.449 0.000 1.022 11 Q CB 0.000 28.452 28.738 -0.477 0.000 1.108 12 F N 1.493 121.209 119.950 -0.390 0.000 2.436 12 F HA 0.598 5.171 4.527 0.076 0.000 0.340 12 F C -0.147 175.486 175.800 -0.280 0.000 1.113 12 F CA -0.403 57.475 58.000 -0.204 0.000 1.022 12 F CB 0.824 39.739 39.000 -0.142 0.000 1.128 12 F HN 0.362 nan 8.300 nan 0.000 0.466 13 F N 1.991 122.218 119.950 0.461 0.000 2.461 13 F HA 0.346 4.914 4.527 0.069 0.000 0.337 13 F C 1.441 177.283 175.800 0.070 0.000 1.079 13 F CA -0.691 57.394 58.000 0.141 0.000 1.032 13 F CB 0.395 39.423 39.000 0.047 0.000 1.327 13 F HN 0.358 nan 8.300 nan 0.000 0.491 14 I N 1.203 121.891 120.570 0.196 0.000 2.194 14 I HA -0.296 3.922 4.170 0.080 0.000 0.246 14 I C 2.140 178.308 176.117 0.084 0.000 1.093 14 I CA 1.832 63.187 61.300 0.092 0.000 1.355 14 I CB -0.647 37.389 38.000 0.059 0.000 1.046 14 I HN 0.702 nan 8.210 nan 0.000 0.413 15 E N -0.967 119.247 120.200 0.022 0.000 2.097 15 E HA -0.305 4.093 4.350 0.080 0.000 0.196 15 E C 2.016 178.651 176.600 0.059 0.000 1.000 15 E CA 2.149 58.526 56.400 -0.038 0.000 0.804 15 E CB -0.855 28.741 29.700 -0.174 0.000 0.740 15 E HN 0.680 nan 8.360 nan 0.000 0.454 16 H N 0.530 119.795 119.070 0.326 0.000 2.363 16 H HA 0.042 4.646 4.556 0.080 0.000 0.301 16 H C 2.157 177.793 175.328 0.512 0.000 1.074 16 H CA 1.232 57.610 56.048 0.550 0.000 1.354 16 H CB -0.067 30.065 29.762 0.616 0.000 1.397 16 H HN 0.058 nan 8.280 nan 0.000 0.516 17 I N 0.649 121.476 120.570 0.429 0.000 2.208 17 I HA -0.275 3.943 4.170 0.080 0.000 0.245 17 I C 1.838 178.068 176.117 0.188 0.000 1.097 17 I CA 1.200 62.672 61.300 0.287 0.000 1.363 17 I CB -0.212 37.827 38.000 0.064 0.000 1.051 17 I HN 0.236 nan 8.210 nan 0.000 0.413 18 L N -0.159 121.144 121.223 0.133 0.000 2.201 18 L HA -0.211 4.177 4.340 0.080 0.000 0.212 18 L C 2.404 179.281 176.870 0.012 0.000 1.105 18 L CA 1.189 56.067 54.840 0.062 0.000 0.775 18 L CB -0.436 41.654 42.059 0.053 0.000 0.913 18 L HN 0.325 nan 8.230 nan 0.000 0.440 19 Q N -0.827 118.998 119.800 0.042 0.000 2.389 19 Q HA -0.043 4.345 4.340 0.080 0.000 0.204 19 Q C 1.710 177.540 176.000 -0.284 0.000 0.944 19 Q CA 0.648 56.409 55.803 -0.070 0.000 0.908 19 Q CB 0.491 29.251 28.738 0.036 0.000 1.002 19 Q HN 0.456 nan 8.270 nan 0.000 0.493 20 I N -0.409 119.986 120.570 -0.292 0.000 3.136 20 I HA 0.057 4.275 4.170 0.080 0.000 0.262 20 I C 0.855 176.553 176.117 -0.699 0.000 1.132 20 I CA 0.464 61.399 61.300 -0.609 0.000 1.450 20 I CB -0.381 37.191 38.000 -0.713 0.000 1.315 20 I HN 0.074 nan 8.210 nan 0.000 0.460 21 L N 3.600 124.648 121.223 -0.292 0.000 2.380 21 L HA 0.139 4.527 4.340 0.080 0.000 0.273 21 L C -1.159 175.660 176.870 -0.085 0.000 1.138 21 L CA -1.047 53.721 54.840 -0.119 0.000 0.832 21 L CB 0.520 42.672 42.059 0.155 0.000 1.124 21 L HN 0.008 nan 8.230 nan 0.000 0.454 22 P HA -0.045 nan 4.420 nan 0.000 0.231 22 P C 0.034 177.252 177.300 -0.138 0.000 1.168 22 P CA 0.501 63.507 63.100 -0.156 0.000 0.779 22 P CB 0.078 31.651 31.700 -0.212 0.000 0.844 23 H N 0.542 119.590 119.070 -0.037 0.000 2.928 23 H HA 0.250 4.855 4.556 0.082 0.000 0.338 23 H C 1.120 176.443 175.328 -0.008 0.000 1.047 23 H CA 0.588 56.623 56.048 -0.022 0.000 1.435 23 H CB 0.317 30.070 29.762 -0.015 0.000 1.428 23 H HN -0.083 nan 8.280 nan 0.000 0.590 24 R N 1.039 121.602 120.500 0.104 0.000 2.987 24 R HA 0.216 4.604 4.340 0.080 0.000 0.248 24 R C -0.872 175.494 176.300 0.109 0.000 1.264 24 R CA -1.333 54.827 56.100 0.099 0.000 1.026 24 R CB 0.639 30.982 30.300 0.071 0.000 1.286 24 R HN 0.640 nan 8.270 nan 0.000 0.483 25 Y N 3.441 123.756 120.300 0.024 0.000 2.620 25 Y HA 0.084 4.673 4.550 0.065 0.000 0.330 25 Y C -1.143 174.763 175.900 0.010 0.000 1.186 25 Y CA -0.616 57.495 58.100 0.018 0.000 1.467 25 Y CB 0.559 39.026 38.460 0.012 0.000 1.262 25 Y HN 0.294 nan 8.280 nan 0.000 0.550 26 P HA 0.173 nan 4.420 nan 0.000 0.241 26 P C -0.401 176.674 177.300 -0.375 0.000 1.783 26 P CA 0.172 62.672 63.100 -0.999 0.000 1.052 26 P CB 0.366 31.382 31.700 -1.141 0.000 1.594 27 M N -0.222 119.280 119.600 -0.163 0.000 2.416 27 M HA 0.218 4.746 4.480 0.080 0.000 0.337 27 M C -0.123 176.190 176.300 0.023 0.000 1.074 27 M CA -0.599 54.673 55.300 -0.048 0.000 0.968 27 M CB 0.370 32.976 32.600 0.011 0.000 1.472 27 M HN 0.002 nan 8.290 nan 0.000 0.539 28 L N 1.837 123.076 121.223 0.026 0.000 2.259 28 L HA 0.374 4.762 4.340 0.080 0.000 0.288 28 L C -0.143 176.739 176.870 0.020 0.000 1.051 28 L CA 0.396 55.257 54.840 0.035 0.000 0.824 28 L CB 0.178 42.287 42.059 0.082 0.000 1.206 28 L HN 0.233 nan 8.230 nan 0.000 0.429 29 L N 6.042 127.257 121.223 -0.013 0.000 3.110 29 L HA 0.389 4.777 4.340 0.080 0.000 0.266 29 L C -0.743 176.181 176.870 0.089 0.000 1.257 29 L CA -0.256 54.623 54.840 0.063 0.000 1.038 29 L CB 0.395 42.520 42.059 0.111 0.000 1.395 29 L HN 0.319 nan 8.230 nan 0.000 0.566 30 V N -1.482 118.445 119.914 0.023 0.000 2.577 30 V HA 0.313 4.481 4.120 0.080 0.000 0.303 30 V C -0.181 175.875 176.094 -0.063 0.000 1.042 30 V CA -0.540 61.772 62.300 0.019 0.000 0.872 30 V CB 2.340 34.122 31.823 -0.068 0.000 0.998 30 V HN 0.051 nan 8.190 nan 0.000 0.423 31 D N 2.315 122.623 120.400 -0.154 0.000 2.324 31 D HA 0.181 4.869 4.640 0.080 0.000 0.212 31 D C 0.776 176.891 176.300 -0.307 0.000 0.984 31 D CA 0.601 54.479 54.000 -0.204 0.000 0.885 31 D CB 0.898 41.574 40.800 -0.207 0.000 0.996 31 D HN 0.450 nan 8.370 nan 0.000 0.505 32 R N 0.225 120.409 120.500 -0.527 0.000 2.594 32 R HA 0.325 4.713 4.340 0.080 0.000 0.265 32 R C -1.687 174.348 176.300 -0.442 0.000 1.070 32 R CA -0.549 55.237 56.100 -0.523 0.000 0.909 32 R CB 1.807 31.704 30.300 -0.672 0.000 1.243 32 R HN -0.213 nan 8.270 nan 0.000 0.455 33 I N 3.627 123.993 120.570 -0.340 0.000 2.339 33 I HA 0.181 4.399 4.170 0.080 0.000 0.290 33 I C 1.440 177.472 176.117 -0.141 0.000 0.994 33 I CA -0.297 60.860 61.300 -0.239 0.000 1.191 33 I CB 1.232 39.052 38.000 -0.301 0.000 1.343 33 I HN 0.868 nan 8.210 nan 0.000 0.458 34 T N 1.755 116.266 114.554 -0.070 0.000 3.039 34 T HA 0.256 4.654 4.350 0.080 0.000 0.250 34 T C 0.535 175.223 174.700 -0.020 0.000 1.052 34 T CA 0.169 62.244 62.100 -0.042 0.000 1.125 34 T CB 0.399 69.279 68.868 0.020 0.000 0.908 34 T HN 0.563 nan 8.240 nan 0.000 0.473 35 E N 0.266 120.467 120.200 0.001 0.000 2.275 35 E HA 0.645 5.043 4.350 0.080 0.000 0.270 35 E C -2.123 174.519 176.600 0.070 0.000 0.882 35 E CA -0.838 55.580 56.400 0.031 0.000 0.758 35 E CB 2.679 32.389 29.700 0.017 0.000 1.195 35 E HN 0.116 nan 8.360 nan 0.000 0.419 36 L N 2.315 123.608 121.223 0.117 0.000 2.439 36 L HA 0.332 4.720 4.340 0.080 0.000 0.270 36 L C -1.618 175.322 176.870 0.117 0.000 0.972 36 L CA -0.061 54.867 54.840 0.147 0.000 0.836 36 L CB 1.753 43.979 42.059 0.278 0.000 1.255 36 L HN 0.497 nan 8.230 nan 0.000 0.404 37 Q N 4.241 124.094 119.800 0.089 0.000 2.347 37 Q HA 0.693 5.081 4.340 0.080 0.000 0.265 37 Q C -0.319 175.721 176.000 0.067 0.000 1.024 37 Q CA -0.741 55.108 55.803 0.076 0.000 0.731 37 Q CB 1.987 30.764 28.738 0.065 0.000 1.245 37 Q HN 0.846 nan 8.270 nan 0.000 0.472 38 A N 2.936 125.794 122.820 0.064 0.000 2.580 38 A HA -0.054 4.314 4.320 0.080 0.000 0.244 38 A C 0.339 177.957 177.584 0.057 0.000 1.045 38 A CA 0.842 52.907 52.037 0.046 0.000 0.761 38 A CB -0.429 18.598 19.000 0.045 0.000 0.962 38 A HN 1.094 nan 8.150 nan 0.000 0.512 39 N N 0.521 119.262 118.700 0.068 0.000 2.753 39 N HA -0.258 4.530 4.740 0.080 0.000 0.251 39 N C 0.776 176.340 175.510 0.089 0.000 1.097 39 N CA 1.701 54.801 53.050 0.083 0.000 0.786 39 N CB -0.756 37.770 38.487 0.064 0.000 1.137 39 N HN 0.868 nan 8.380 nan 0.000 0.566 40 Q N -0.676 119.176 119.800 0.086 0.000 2.474 40 Q HA 0.227 4.615 4.340 0.080 0.000 0.191 40 Q C -0.042 176.008 176.000 0.084 0.000 0.700 40 Q CA 0.320 56.171 55.803 0.079 0.000 0.849 40 Q CB 0.716 29.494 28.738 0.066 0.000 1.232 40 Q HN 0.379 nan 8.270 nan 0.000 0.563 41 K N -0.327 120.119 120.400 0.076 0.000 2.578 41 K HA 0.641 5.009 4.320 0.080 0.000 0.287 41 K C -1.731 174.908 176.600 0.064 0.000 1.010 41 K CA -0.741 55.591 56.287 0.076 0.000 0.889 41 K CB 1.899 34.447 32.500 0.081 0.000 1.514 41 K HN 0.142 nan 8.250 nan 0.000 0.424 42 I N 1.419 122.023 120.570 0.056 0.000 2.722 42 I HA 0.445 4.663 4.170 0.080 0.000 0.295 42 I C -1.787 174.327 176.117 -0.005 0.000 1.161 42 I CA -1.057 60.263 61.300 0.033 0.000 1.032 42 I CB 2.329 40.348 38.000 0.032 0.000 1.244 42 I HN 0.513 nan 8.210 nan 0.000 0.421 43 V N 6.805 126.689 119.914 -0.051 0.000 2.487 43 V HA 0.926 5.094 4.120 0.080 0.000 0.298 43 V C -0.055 175.985 176.094 -0.091 0.000 1.028 43 V CA -0.236 61.963 62.300 -0.168 0.000 0.860 43 V CB 1.104 32.773 31.823 -0.258 0.000 0.991 43 V HN 0.860 nan 8.190 nan 0.000 0.427 44 A N 4.432 127.227 122.820 -0.040 0.000 2.564 44 A HA 1.060 5.428 4.320 0.080 0.000 0.288 44 A C -1.554 176.099 177.584 0.115 0.000 1.164 44 A CA -0.629 51.420 52.037 0.020 0.000 0.712 44 A CB 2.213 21.219 19.000 0.010 0.000 1.303 44 A HN 1.420 nan 8.150 nan 0.000 0.418 45 Y N -1.204 119.063 120.300 -0.054 0.000 2.638 45 Y HA 0.798 5.377 4.550 0.047 0.000 0.335 45 Y C -0.946 174.903 175.900 -0.084 0.000 1.155 45 Y CA -1.009 56.976 58.100 -0.192 0.000 1.046 45 Y CB 1.496 39.836 38.460 -0.200 0.000 1.303 45 Y HN 0.718 nan 8.280 nan 0.000 0.460 46 K N 2.448 122.826 120.400 -0.036 0.000 2.397 46 K HA 0.411 4.779 4.320 0.080 0.000 0.253 46 K C -1.393 175.234 176.600 0.045 0.000 0.932 46 K CA -0.801 55.485 56.287 -0.001 0.000 0.795 46 K CB 1.135 33.670 32.500 0.058 0.000 1.159 46 K HN 0.867 nan 8.250 nan 0.000 0.424 47 N N 3.469 122.227 118.700 0.097 0.000 2.513 47 N HA 0.162 4.949 4.740 0.080 0.000 0.268 47 N C -0.464 175.031 175.510 -0.025 0.000 1.180 47 N CA 0.006 53.098 53.050 0.070 0.000 0.948 47 N CB 0.531 39.088 38.487 0.115 0.000 1.083 47 N HN 0.440 nan 8.380 nan 0.000 0.455 48 I N 1.114 121.654 120.570 -0.051 0.000 2.339 48 I HA 0.249 4.467 4.170 0.080 0.000 0.290 48 I C 0.789 176.944 176.117 0.064 0.000 0.994 48 I CA -0.321 60.955 61.300 -0.040 0.000 1.191 48 I CB 0.803 38.729 38.000 -0.123 0.000 1.343 48 I HN 0.278 nan 8.210 nan 0.000 0.458 49 T N 4.310 118.959 114.554 0.158 0.000 2.907 49 T HA 0.363 4.761 4.350 0.080 0.000 0.292 49 T C 0.653 175.478 174.700 0.208 0.000 1.043 49 T CA -0.402 61.790 62.100 0.154 0.000 1.003 49 T CB 1.102 70.054 68.868 0.140 0.000 1.084 49 T HN 0.365 nan 8.240 nan 0.000 0.483 50 F N 3.262 123.205 119.950 -0.012 0.000 2.216 50 F HA 0.090 4.650 4.527 0.056 0.000 0.300 50 F C 1.819 177.723 175.800 0.173 0.000 1.085 50 F CA 1.379 59.355 58.000 -0.042 0.000 1.326 50 F CB -0.068 38.885 39.000 -0.079 0.000 1.027 50 F HN 0.670 nan 8.300 nan 0.000 0.497 51 N N 1.179 119.977 118.700 0.163 0.000 2.581 51 N HA -0.054 4.734 4.740 0.080 0.000 0.230 51 N C -0.860 174.714 175.510 0.107 0.000 1.310 51 N CA 0.088 53.202 53.050 0.108 0.000 0.886 51 N CB -0.303 38.268 38.487 0.140 0.000 1.205 51 N HN 0.479 nan 8.380 nan 0.000 0.488 52 E N -0.389 119.889 120.200 0.129 0.000 2.212 52 E HA 0.040 4.438 4.350 0.080 0.000 0.268 52 E C -0.179 176.422 176.600 0.002 0.000 0.902 52 E CA -0.718 55.752 56.400 0.116 0.000 0.779 52 E CB 1.702 31.491 29.700 0.147 0.000 1.172 52 E HN 0.064 nan 8.360 nan 0.000 0.409 53 D N 1.715 122.106 120.400 -0.014 0.000 2.178 53 D HA -0.147 4.541 4.640 0.080 0.000 0.201 53 D C 1.754 177.970 176.300 -0.140 0.000 0.980 53 D CA 1.191 55.162 54.000 -0.049 0.000 0.842 53 D CB 0.234 41.032 40.800 -0.003 0.000 0.948 53 D HN 0.346 nan 8.370 nan 0.000 0.472 54 V N -0.877 118.876 119.914 -0.268 0.000 2.380 54 V HA -0.267 3.901 4.120 0.080 0.000 0.251 54 V C 2.269 178.150 176.094 -0.354 0.000 1.063 54 V CA 1.534 63.594 62.300 -0.399 0.000 1.055 54 V CB -1.494 29.937 31.823 -0.652 0.000 0.657 54 V HN 0.103 nan 8.190 nan 0.000 0.455 55 F N 1.050 120.923 119.950 -0.129 0.000 2.451 55 F HA -0.007 4.551 4.527 0.052 0.000 0.299 55 F C 2.443 178.178 175.800 -0.108 0.000 1.101 55 F CA 1.006 58.929 58.000 -0.129 0.000 1.436 55 F CB -0.586 38.276 39.000 -0.229 0.000 1.074 55 F HN 0.179 nan 8.300 nan 0.000 0.553 56 N N 0.302 119.013 118.700 0.019 0.000 2.223 56 N HA -0.108 4.680 4.740 0.080 0.000 0.185 56 N C 2.031 177.569 175.510 0.047 0.000 1.016 56 N CA 1.482 54.552 53.050 0.032 0.000 0.863 56 N CB -0.478 38.012 38.487 0.005 0.000 0.983 56 N HN 0.350 nan 8.380 nan 0.000 0.429 57 G N -2.174 106.629 108.800 0.005 0.000 3.192 57 G HA2 -0.026 3.982 3.960 0.080 0.000 0.239 57 G HA3 -0.026 3.982 3.960 0.080 0.000 0.239 57 G C 0.082 174.949 174.900 -0.055 0.000 1.084 57 G CA -0.056 45.045 45.100 0.002 0.000 0.784 57 G HN 0.291 nan 8.290 nan 0.000 0.540 58 H N -0.330 118.594 119.070 -0.244 0.000 2.490 58 H HA 0.414 5.017 4.556 0.079 0.000 0.230 58 H C -1.452 173.649 175.328 -0.378 0.000 1.417 58 H CA -0.439 55.192 56.048 -0.694 0.000 1.449 58 H CB -0.082 29.264 29.762 -0.693 0.000 1.649 58 H HN 0.052 nan 8.280 nan 0.000 0.519 59 F N 1.236 121.247 119.950 0.102 0.000 2.598 59 F HA 0.438 5.016 4.527 0.084 0.000 0.327 59 F C -1.948 173.901 175.800 0.083 0.000 1.057 59 F CA -2.515 55.489 58.000 0.005 0.000 0.957 59 F CB 1.049 39.993 39.000 -0.093 0.000 1.278 59 F HN 0.239 nan 8.300 nan 0.000 0.484 60 P HA 0.068 nan 4.420 nan 0.000 0.262 60 P C -0.384 177.022 177.300 0.177 0.000 1.182 60 P CA 0.776 63.989 63.100 0.188 0.000 0.761 60 P CB 0.220 32.002 31.700 0.137 0.000 0.795 61 N N 0.347 119.149 118.700 0.171 0.000 2.815 61 N HA -0.202 4.586 4.740 0.080 0.000 0.247 61 N C -0.125 175.463 175.510 0.130 0.000 1.030 61 N CA 1.420 54.546 53.050 0.127 0.000 0.881 61 N CB -0.796 37.739 38.487 0.080 0.000 1.134 61 N HN 0.397 nan 8.380 nan 0.000 0.582 62 K N -0.584 119.932 120.400 0.195 0.000 2.984 62 K HA 0.250 4.618 4.320 0.080 0.000 0.211 62 K C -3.062 173.702 176.600 0.274 0.000 1.174 62 K CA -1.317 55.091 56.287 0.203 0.000 0.978 62 K CB 1.400 34.018 32.500 0.197 0.000 1.212 62 K HN -0.097 nan 8.250 nan 0.000 0.589 63 P HA 0.263 nan 4.420 nan 0.000 0.269 63 P C -0.456 176.991 177.300 0.244 0.000 1.252 63 P CA 0.020 63.233 63.100 0.188 0.000 0.780 63 P CB 0.347 31.955 31.700 -0.152 0.000 0.829 64 I N 4.179 125.048 120.570 0.498 0.000 2.468 64 I HA 0.271 4.489 4.170 0.080 0.000 0.285 64 I C -0.088 176.395 176.117 0.609 0.000 1.039 64 I CA -1.076 60.517 61.300 0.488 0.000 1.074 64 I CB 1.345 39.583 38.000 0.396 0.000 1.228 64 I HN 0.166 nan 8.210 nan 0.000 0.436 65 F N 9.099 129.310 119.950 0.434 0.000 2.543 65 F HA 0.271 4.860 4.527 0.105 0.000 0.375 65 F C -1.934 173.789 175.800 -0.128 0.000 1.075 65 F CA -1.735 56.343 58.000 0.130 0.000 1.225 65 F CB 0.414 39.529 39.000 0.191 0.000 1.099 65 F HN 0.235 nan 8.300 nan 0.000 0.561 66 P HA 0.071 nan 4.420 nan 0.000 0.264 66 P C 0.646 177.608 177.300 -0.563 0.000 1.193 66 P CA 0.425 62.977 63.100 -0.913 0.000 0.763 66 P CB 0.817 31.852 31.700 -1.108 0.000 0.810 67 G N 2.650 111.139 108.800 -0.518 0.000 2.469 67 G HA2 -0.259 3.748 3.960 0.080 0.000 0.220 67 G HA3 -0.259 3.748 3.960 0.080 0.000 0.220 67 G C 1.309 176.094 174.900 -0.191 0.000 1.136 67 G CA 1.142 45.822 45.100 -0.700 0.000 0.759 67 G HN 0.498 nan 8.290 nan 0.000 0.562 68 V N -1.134 118.657 119.914 -0.205 0.000 2.626 68 V HA 0.068 4.236 4.120 0.080 0.000 0.252 68 V C 2.547 178.593 176.094 -0.080 0.000 1.067 68 V CA 1.306 63.559 62.300 -0.078 0.000 1.081 68 V CB -0.416 31.327 31.823 -0.133 0.000 0.686 68 V HN 0.334 nan 8.190 nan 0.000 0.468 69 L N -0.691 120.403 121.223 -0.216 0.000 2.341 69 L HA 0.127 4.515 4.340 0.080 0.000 0.214 69 L C 2.533 179.494 176.870 0.153 0.000 1.115 69 L CA 0.983 55.711 54.840 -0.187 0.000 0.820 69 L CB -0.320 41.344 42.059 -0.657 0.000 0.944 69 L HN 0.272 nan 8.230 nan 0.000 0.452 70 I N -0.581 120.144 120.570 0.259 0.000 2.179 70 I HA -0.245 3.973 4.170 0.080 0.000 0.242 70 I C 2.460 178.787 176.117 0.350 0.000 1.088 70 I CA 1.071 62.655 61.300 0.473 0.000 1.357 70 I CB -0.293 38.003 38.000 0.493 0.000 1.051 70 I HN -0.004 nan 8.210 nan 0.000 0.409 71 V N 0.748 120.833 119.914 0.284 0.000 2.343 71 V HA -0.286 3.881 4.120 0.080 0.000 0.247 71 V C 2.528 178.746 176.094 0.206 0.000 1.051 71 V CA 2.175 64.612 62.300 0.229 0.000 1.036 71 V CB -0.703 31.240 31.823 0.201 0.000 0.654 71 V HN 0.424 nan 8.190 nan 0.000 0.451 72 E N 1.228 121.531 120.200 0.171 0.000 2.058 72 E HA -0.167 4.231 4.350 0.080 0.000 0.194 72 E C 2.222 178.800 176.600 -0.037 0.000 0.997 72 E CA 1.820 58.316 56.400 0.160 0.000 0.801 72 E CB -0.935 28.822 29.700 0.094 0.000 0.746 72 E HN 0.470 nan 8.360 nan 0.000 0.450 73 G N -0.007 108.738 108.800 -0.092 0.000 2.432 73 G HA2 -0.262 3.746 3.960 0.080 0.000 0.219 73 G HA3 -0.262 3.746 3.960 0.080 0.000 0.219 73 G C 1.601 175.891 174.900 -1.017 0.000 1.135 73 G CA 1.102 45.920 45.100 -0.471 0.000 0.767 73 G HN 0.269 nan 8.290 nan 0.000 0.550 74 M N 0.643 119.880 119.600 -0.605 0.000 2.132 74 M HA 0.082 4.610 4.480 0.080 0.000 0.263 74 M C 3.060 179.229 176.300 -0.218 0.000 1.065 74 M CA 1.255 56.335 55.300 -0.366 0.000 1.122 74 M CB -0.165 32.431 32.600 -0.007 0.000 1.365 74 M HN 0.286 nan 8.290 nan 0.000 0.411 75 A N 0.168 122.906 122.820 -0.137 0.000 1.902 75 A HA -0.217 4.151 4.320 0.080 0.000 0.217 75 A C 2.002 179.433 177.584 -0.255 0.000 1.181 75 A CA 1.623 53.531 52.037 -0.216 0.000 0.623 75 A CB -0.693 18.094 19.000 -0.355 0.000 0.818 75 A HN 0.563 nan 8.150 nan 0.000 0.443 76 Q N -0.405 119.225 119.800 -0.283 0.000 2.079 76 Q HA -0.102 4.286 4.340 0.080 0.000 0.200 76 Q C 2.471 178.370 176.000 -0.169 0.000 0.974 76 Q CA 1.620 57.255 55.803 -0.280 0.000 0.840 76 Q CB -0.196 28.297 28.738 -0.409 0.000 0.898 76 Q HN 0.654 nan 8.270 nan 0.000 0.430 77 S N 0.521 116.080 115.700 -0.235 0.000 2.359 77 S HA -0.161 4.357 4.470 0.080 0.000 0.224 77 S C 1.981 176.546 174.600 -0.059 0.000 1.035 77 S CA 1.234 59.352 58.200 -0.138 0.000 1.018 77 S CB -0.707 62.395 63.200 -0.163 0.000 0.876 77 S HN 0.647 nan 8.310 nan 0.000 0.448 78 G N 1.148 109.893 108.800 -0.092 0.000 2.442 78 G HA2 -0.087 3.921 3.960 0.080 0.000 0.219 78 G HA3 -0.087 3.921 3.960 0.080 0.000 0.219 78 G C 1.426 176.235 174.900 -0.152 0.000 1.141 78 G CA 1.002 46.051 45.100 -0.084 0.000 0.763 78 G HN 0.571 nan 8.290 nan 0.000 0.554 79 G N 0.208 108.929 108.800 -0.132 0.000 2.418 79 G HA2 -0.175 3.833 3.960 0.080 0.000 0.217 79 G HA3 -0.175 3.833 3.960 0.080 0.000 0.217 79 G C 1.610 176.516 174.900 0.011 0.000 1.158 79 G CA 0.781 45.808 45.100 -0.123 0.000 0.771 79 G HN 0.372 nan 8.290 nan 0.000 0.545 80 F N 0.620 120.533 119.950 -0.062 0.000 2.134 80 F HA -0.016 4.563 4.527 0.087 0.000 0.299 80 F C 2.305 178.001 175.800 -0.173 0.000 1.097 80 F CA 1.206 59.165 58.000 -0.070 0.000 1.264 80 F CB -0.051 38.864 39.000 -0.142 0.000 1.001 80 F HN 0.128 nan 8.300 nan 0.000 0.479 81 L N 0.576 121.789 121.223 -0.016 0.000 2.046 81 L HA -0.055 4.332 4.340 0.080 0.000 0.208 81 L C 2.375 178.912 176.870 -0.556 0.000 1.077 81 L CA 2.054 56.789 54.840 -0.174 0.000 0.747 81 L CB -1.356 40.640 42.059 -0.106 0.000 0.896 81 L HN 0.136 nan 8.230 nan 0.000 0.432 82 A N -0.924 121.379 122.820 -0.863 0.000 1.855 82 A HA -0.182 4.186 4.320 0.080 0.000 0.215 82 A C 2.134 179.040 177.584 -1.130 0.000 1.191 82 A CA 1.769 52.784 52.037 -1.702 0.000 0.613 82 A CB -1.144 16.788 19.000 -1.780 0.000 0.829 82 A HN 0.423 nan 8.150 nan 0.000 0.442 83 F N 1.175 120.707 119.950 -0.695 0.000 2.065 83 F HA -0.244 4.331 4.527 0.080 0.000 0.298 83 F C 3.027 178.569 175.800 -0.429 0.000 1.112 83 F CA 2.307 60.039 58.000 -0.447 0.000 1.212 83 F CB -0.801 37.979 39.000 -0.367 0.000 0.975 83 F HN 0.399 nan 8.300 nan 0.000 0.476 84 T N -4.345 110.025 114.554 -0.307 0.000 3.014 84 T HA -0.052 4.346 4.350 0.080 0.000 0.263 84 T C 2.061 176.655 174.700 -0.176 0.000 1.078 84 T CA 1.116 63.072 62.100 -0.240 0.000 1.135 84 T CB -0.533 68.137 68.868 -0.329 0.000 0.895 84 T HN 0.098 nan 8.240 nan 0.000 0.480 85 S N 1.262 116.800 115.700 -0.271 0.000 2.402 85 S HA 0.081 4.599 4.470 0.080 0.000 0.229 85 S C 1.759 176.257 174.600 -0.170 0.000 1.021 85 S CA 0.560 58.659 58.200 -0.168 0.000 0.974 85 S CB -0.404 62.710 63.200 -0.142 0.000 0.800 85 S HN 0.212 nan 8.310 nan 0.000 0.484 86 L N -0.184 120.810 121.223 -0.383 0.000 2.049 86 L HA 0.142 4.530 4.340 0.080 0.000 0.203 86 L C 1.229 177.764 176.870 -0.558 0.000 1.074 86 L CA 1.539 55.991 54.840 -0.647 0.000 0.749 86 L CB -0.622 40.602 42.059 -1.392 0.000 0.907 86 L HN 0.478 nan 8.230 nan 0.000 0.439 87 W N -0.806 120.485 121.300 -0.016 0.000 2.702 87 W HA 0.541 5.248 4.660 0.078 0.000 0.369 87 W C 1.007 177.520 176.519 -0.011 0.000 0.987 87 W CA 0.348 57.689 57.345 -0.006 0.000 1.702 87 W CB -1.050 28.404 29.460 -0.010 0.000 1.138 87 W HN 0.227 nan 8.180 nan 0.000 0.552 88 G N 1.960 110.837 108.800 0.128 0.000 2.697 88 G HA2 -0.339 3.669 3.960 0.080 0.000 0.240 88 G HA3 -0.339 3.669 3.960 0.080 0.000 0.240 88 G C -0.794 174.177 174.900 0.118 0.000 1.346 88 G CA -0.510 44.663 45.100 0.122 0.000 0.887 88 G HN 0.111 nan 8.290 nan 0.000 0.569 89 F N 2.368 122.337 119.950 0.031 0.000 2.541 89 F HA 0.467 5.040 4.527 0.077 0.000 0.347 89 F C 0.404 176.223 175.800 0.033 0.000 1.242 89 F CA 0.184 58.193 58.000 0.013 0.000 1.123 89 F CB 0.367 39.439 39.000 0.120 0.000 1.354 89 F HN 0.370 nan 8.300 nan 0.000 0.621 90 D N 7.807 128.069 120.400 -0.230 0.000 2.375 90 D HA 0.267 4.955 4.640 0.080 0.000 0.259 90 D C -2.096 174.022 176.300 -0.304 0.000 1.235 90 D CA -2.005 51.901 54.000 -0.156 0.000 0.924 90 D CB 1.724 42.504 40.800 -0.034 0.000 1.143 90 D HN 0.181 nan 8.370 nan 0.000 0.529 91 P HA -0.095 nan 4.420 nan 0.000 0.219 91 P C 1.179 178.350 177.300 -0.215 0.000 1.146 91 P CA 0.710 63.624 63.100 -0.309 0.000 0.808 91 P CB 0.676 32.265 31.700 -0.186 0.000 0.779 92 E N -0.399 119.703 120.200 -0.163 0.000 2.028 92 E HA -0.107 4.291 4.350 0.080 0.000 0.191 92 E C 2.120 178.604 176.600 -0.192 0.000 0.988 92 E CA 1.016 57.330 56.400 -0.143 0.000 0.799 92 E CB -0.826 28.813 29.700 -0.102 0.000 0.755 92 E HN 0.305 nan 8.360 nan 0.000 0.447 93 I N 1.047 121.466 120.570 -0.251 0.000 2.179 93 I HA -0.256 3.962 4.170 0.080 0.000 0.242 93 I C 2.488 178.402 176.117 -0.339 0.000 1.088 93 I CA 1.039 62.108 61.300 -0.384 0.000 1.357 93 I CB -0.458 37.164 38.000 -0.630 0.000 1.051 93 I HN -0.006 nan 8.210 nan 0.000 0.409 94 A N 1.911 124.557 122.820 -0.290 0.000 1.917 94 A HA -0.283 4.085 4.320 0.080 0.000 0.219 94 A C 2.328 179.763 177.584 -0.248 0.000 1.182 94 A CA 2.339 54.188 52.037 -0.313 0.000 0.633 94 A CB -0.755 17.924 19.000 -0.534 0.000 0.819 94 A HN 0.579 nan 8.150 nan 0.000 0.448 95 K N -0.018 120.253 120.400 -0.215 0.000 2.442 95 K HA -0.115 4.253 4.320 0.080 0.000 0.198 95 K C 1.357 177.885 176.600 -0.119 0.000 1.044 95 K CA 1.812 58.004 56.287 -0.158 0.000 0.948 95 K CB -0.565 31.856 32.500 -0.131 0.000 0.762 95 K HN 0.538 nan 8.250 nan 0.000 0.472 96 T N -1.878 112.603 114.554 -0.121 0.000 3.044 96 T HA 0.157 4.555 4.350 0.080 0.000 0.250 96 T C 0.459 175.128 174.700 -0.051 0.000 1.081 96 T CA -0.414 61.631 62.100 -0.091 0.000 1.040 96 T CB 0.187 68.988 68.868 -0.113 0.000 0.962 96 T HN -0.023 nan 8.240 nan 0.000 0.506 97 K N 1.791 122.184 120.400 -0.012 0.000 2.123 97 K HA 0.700 5.068 4.320 0.080 0.000 0.248 97 K C 0.126 176.772 176.600 0.076 0.000 0.969 97 K CA -0.865 55.474 56.287 0.087 0.000 0.882 97 K CB 2.025 34.696 32.500 0.285 0.000 1.080 97 K HN 0.503 nan 8.250 nan 0.000 0.441 98 I N -3.087 117.505 120.570 0.037 0.000 3.322 98 I HA 0.618 4.835 4.170 0.080 0.000 0.313 98 I C -0.769 175.297 176.117 -0.085 0.000 1.129 98 I CA -1.387 59.866 61.300 -0.078 0.000 0.963 98 I CB 2.024 39.879 38.000 -0.241 0.000 1.273 98 I HN 0.051 nan 8.210 nan 0.000 0.473 99 V N 1.698 121.490 119.914 -0.204 0.000 2.531 99 V HA 0.428 4.596 4.120 0.080 0.000 0.301 99 V C -1.300 174.657 176.094 -0.230 0.000 1.034 99 V CA -0.382 61.834 62.300 -0.140 0.000 0.865 99 V CB 1.402 33.224 31.823 -0.001 0.000 0.995 99 V HN 0.547 nan 8.190 nan 0.000 0.424 100 Y N 3.141 123.442 120.300 0.002 0.000 2.342 100 Y HA 0.525 5.124 4.550 0.081 0.000 0.334 100 Y C 0.112 176.035 175.900 0.039 0.000 1.067 100 Y CA -0.537 57.591 58.100 0.048 0.000 1.128 100 Y CB 1.520 40.012 38.460 0.052 0.000 1.200 100 Y HN 0.549 nan 8.280 nan 0.000 0.464 101 F N 3.709 123.779 119.950 0.200 0.000 2.538 101 F HA 0.031 4.605 4.527 0.077 0.000 0.371 101 F C 1.076 176.949 175.800 0.121 0.000 1.087 101 F CA 0.465 58.544 58.000 0.132 0.000 1.250 101 F CB 0.674 39.733 39.000 0.098 0.000 1.110 101 F HN 0.628 nan 8.300 nan 0.000 0.570 102 M N 1.295 121.094 119.600 0.331 0.000 2.906 102 M HA 0.104 4.632 4.480 0.080 0.000 0.252 102 M C 0.228 176.642 176.300 0.190 0.000 1.359 102 M CA 0.552 55.974 55.300 0.202 0.000 1.239 102 M CB 0.442 33.118 32.600 0.127 0.000 1.229 102 M HN 0.604 nan 8.290 nan 0.000 0.547 103 T N -0.688 114.004 114.554 0.232 0.000 2.900 103 T HA 0.739 5.137 4.350 0.080 0.000 0.303 103 T C -0.836 173.990 174.700 0.210 0.000 1.142 103 T CA -0.806 61.392 62.100 0.163 0.000 1.007 103 T CB 2.220 71.148 68.868 0.099 0.000 1.156 103 T HN 0.093 nan 8.240 nan 0.000 0.490 104 I N 1.495 122.126 120.570 0.101 0.000 2.545 104 I HA 0.702 4.920 4.170 0.080 0.000 0.292 104 I C -1.102 175.040 176.117 0.041 0.000 1.040 104 I CA -0.567 60.781 61.300 0.080 0.000 1.068 104 I CB 2.205 40.189 38.000 -0.027 0.000 1.251 104 I HN 0.717 nan 8.210 nan 0.000 0.424 105 D N 3.997 124.421 120.400 0.041 0.000 2.609 105 D HA 0.350 5.038 4.640 0.080 0.000 0.239 105 D C -1.010 175.290 176.300 -0.000 0.000 1.229 105 D CA -0.550 53.460 54.000 0.017 0.000 0.808 105 D CB 1.663 42.477 40.800 0.023 0.000 1.448 105 D HN 0.456 nan 8.370 nan 0.000 0.433 106 K N -0.202 120.188 120.400 -0.015 0.000 3.077 106 K HA -0.143 4.225 4.320 0.080 0.000 0.264 106 K C -0.241 176.317 176.600 -0.069 0.000 1.008 106 K CA 0.553 56.822 56.287 -0.031 0.000 0.740 106 K CB -1.722 30.769 32.500 -0.014 0.000 1.273 106 K HN 0.265 nan 8.250 nan 0.000 0.477 107 V N -0.215 119.632 119.914 -0.112 0.000 2.465 107 V HA 0.460 4.628 4.120 0.080 0.000 0.279 107 V C -0.190 175.694 176.094 -0.349 0.000 1.045 107 V CA -0.265 61.886 62.300 -0.249 0.000 0.938 107 V CB 1.192 32.842 31.823 -0.288 0.000 0.986 107 V HN 0.272 nan 8.190 nan 0.000 0.467 108 K N 6.028 126.168 120.400 -0.434 0.000 2.482 108 K HA 0.554 4.922 4.320 0.080 0.000 0.251 108 K C -1.649 174.687 176.600 -0.439 0.000 0.936 108 K CA -0.253 55.830 56.287 -0.339 0.000 0.791 108 K CB 2.330 34.755 32.500 -0.126 0.000 1.213 108 K HN 0.672 nan 8.250 nan 0.000 0.428 109 F N 2.130 122.117 119.950 0.062 0.000 2.427 109 F HA 0.428 5.003 4.527 0.079 0.000 0.346 109 F C 1.403 177.242 175.800 0.066 0.000 1.120 109 F CA -0.619 57.425 58.000 0.074 0.000 1.033 109 F CB 1.492 40.543 39.000 0.084 0.000 1.126 109 F HN 0.397 nan 8.300 nan 0.000 0.462 110 R N 2.185 122.819 120.500 0.224 0.000 2.140 110 R HA 0.413 4.801 4.340 0.080 0.000 0.200 110 R C -0.270 176.112 176.300 0.136 0.000 1.069 110 R CA 0.343 56.527 56.100 0.141 0.000 1.088 110 R CB 0.565 30.919 30.300 0.090 0.000 1.012 110 R HN 0.462 nan 8.270 nan 0.000 0.500 111 I N 3.011 123.670 120.570 0.149 0.000 2.498 111 I HA 0.312 4.530 4.170 0.080 0.000 0.290 111 I C -2.368 173.837 176.117 0.147 0.000 1.032 111 I CA -2.703 58.670 61.300 0.123 0.000 1.073 111 I CB 2.200 40.255 38.000 0.092 0.000 1.251 111 I HN -0.118 nan 8.210 nan 0.000 0.426 112 P HA 0.104 nan 4.420 nan 0.000 0.269 112 P C -0.664 176.725 177.300 0.150 0.000 1.209 112 P CA -0.111 63.077 63.100 0.146 0.000 0.776 112 P CB 1.025 32.807 31.700 0.137 0.000 0.876 113 V N 3.183 123.213 119.914 0.192 0.000 2.435 113 V HA 0.492 4.660 4.120 0.080 0.000 0.290 113 V C 0.782 177.015 176.094 0.232 0.000 1.030 113 V CA -0.083 62.331 62.300 0.190 0.000 0.881 113 V CB 1.350 33.305 31.823 0.220 0.000 0.983 113 V HN 0.866 nan 8.190 nan 0.000 0.445 114 T N 3.207 117.843 114.554 0.136 0.000 2.901 114 T HA 0.635 5.033 4.350 0.080 0.000 0.293 114 T C -3.133 171.566 174.700 -0.001 0.000 1.084 114 T CA -2.622 59.528 62.100 0.082 0.000 1.008 114 T CB 2.139 71.032 68.868 0.043 0.000 1.170 114 T HN 0.324 nan 8.240 nan 0.000 0.509 115 P HA 0.277 nan 4.420 nan 0.000 0.261 115 P C 1.109 178.390 177.300 -0.032 0.000 1.173 115 P CA 1.645 64.687 63.100 -0.097 0.000 0.760 115 P CB 0.065 31.684 31.700 -0.135 0.000 0.783 116 G N 1.830 110.625 108.800 -0.008 0.000 2.213 116 G HA2 -0.166 3.842 3.960 0.080 0.000 0.226 116 G HA3 -0.166 3.842 3.960 0.080 0.000 0.226 116 G C -0.132 174.757 174.900 -0.019 0.000 0.992 116 G CA -0.393 44.701 45.100 -0.009 0.000 0.632 116 G HN 0.493 nan 8.290 nan 0.000 0.511 117 D N 0.226 120.612 120.400 -0.024 0.000 2.255 117 D HA 0.489 5.177 4.640 0.080 0.000 0.249 117 D C 0.593 176.856 176.300 -0.062 0.000 1.078 117 D CA -0.243 53.733 54.000 -0.039 0.000 0.896 117 D CB 0.970 41.752 40.800 -0.030 0.000 1.194 117 D HN 0.328 nan 8.370 nan 0.000 0.429 118 R N 2.487 122.938 120.500 -0.083 0.000 2.204 118 R HA 0.251 4.639 4.340 0.080 0.000 0.341 118 R C -0.890 175.330 176.300 -0.133 0.000 1.035 118 R CA -0.778 55.253 56.100 -0.116 0.000 0.887 118 R CB 0.133 30.310 30.300 -0.205 0.000 1.114 118 R HN 0.198 nan 8.270 nan 0.000 0.473 119 L N 4.449 125.577 121.223 -0.158 0.000 2.312 119 L HA 0.239 4.627 4.340 0.080 0.000 0.287 119 L C -0.355 176.253 176.870 -0.437 0.000 1.091 119 L CA 0.364 55.045 54.840 -0.266 0.000 0.846 119 L CB 0.852 42.716 42.059 -0.325 0.000 1.219 119 L HN 0.591 nan 8.230 nan 0.000 0.439 120 E N 4.170 124.198 120.200 -0.287 0.000 2.174 120 E HA 0.229 4.627 4.350 0.080 0.000 0.282 120 E C -1.453 175.040 176.600 -0.179 0.000 0.992 120 E CA -0.586 55.687 56.400 -0.211 0.000 0.803 120 E CB 0.640 30.326 29.700 -0.023 0.000 1.090 120 E HN 0.569 nan 8.360 nan 0.000 0.396 121 Y N 2.910 123.245 120.300 0.058 0.000 2.328 121 Y HA 0.270 4.868 4.550 0.081 0.000 0.337 121 Y C 0.090 175.954 175.900 -0.061 0.000 1.008 121 Y CA -0.819 57.317 58.100 0.062 0.000 1.129 121 Y CB 1.160 39.638 38.460 0.030 0.000 1.185 121 Y HN 0.419 nan 8.280 nan 0.000 0.476 122 H N 5.120 124.304 119.070 0.191 0.000 2.762 122 H HA 0.346 4.950 4.556 0.079 0.000 0.310 122 H C -1.116 174.278 175.328 0.109 0.000 1.004 122 H CA -0.593 55.528 56.048 0.121 0.000 1.267 122 H CB 1.268 31.080 29.762 0.083 0.000 1.437 122 H HN 0.387 nan 8.280 nan 0.000 0.498 123 L N 3.416 124.736 121.223 0.161 0.000 2.365 123 L HA 0.310 4.698 4.340 0.080 0.000 0.273 123 L C 0.427 177.360 176.870 0.105 0.000 1.000 123 L CA -0.569 54.343 54.840 0.120 0.000 0.819 123 L CB 2.212 44.320 42.059 0.081 0.000 1.284 123 L HN 0.726 nan 8.230 nan 0.000 0.418 124 E N 1.868 122.129 120.200 0.102 0.000 2.263 124 E HA 0.586 4.984 4.350 0.080 0.000 0.264 124 E C -1.252 175.410 176.600 0.104 0.000 0.923 124 E CA -0.848 55.609 56.400 0.096 0.000 0.802 124 E CB 2.387 32.138 29.700 0.086 0.000 1.228 124 E HN 0.187 nan 8.360 nan 0.000 0.417 125 V N 3.653 123.638 119.914 0.118 0.000 2.470 125 V HA 0.011 4.179 4.120 0.080 0.000 0.276 125 V C 1.124 177.274 176.094 0.092 0.000 1.040 125 V CA 0.040 62.425 62.300 0.142 0.000 1.008 125 V CB 0.485 32.410 31.823 0.170 0.000 0.990 125 V HN 0.721 nan 8.190 nan 0.000 0.477 126 L N 3.378 124.647 121.223 0.077 0.000 2.221 126 L HA 0.303 4.691 4.340 0.080 0.000 0.202 126 L C 0.982 177.860 176.870 0.013 0.000 1.074 126 L CA 0.816 55.682 54.840 0.042 0.000 0.795 126 L CB 0.047 42.129 42.059 0.038 0.000 0.960 126 L HN 0.592 nan 8.230 nan 0.000 0.458 127 K N -0.650 119.749 120.400 -0.001 0.000 2.578 127 K HA 0.357 4.725 4.320 0.080 0.000 0.269 127 K C -1.702 174.806 176.600 -0.153 0.000 0.941 127 K CA -0.643 55.595 56.287 -0.081 0.000 0.847 127 K CB 1.884 34.329 32.500 -0.092 0.000 1.397 127 K HN 0.194 nan 8.250 nan 0.000 0.422 128 H N 0.328 119.112 119.070 -0.477 0.000 3.012 128 H HA 0.581 5.186 4.556 0.081 0.000 0.367 128 H C -1.745 173.231 175.328 -0.588 0.000 1.211 128 H CA -1.012 54.546 56.048 -0.817 0.000 1.139 128 H CB 2.060 30.692 29.762 -1.882 0.000 1.838 128 H HN 0.400 nan 8.280 nan 0.000 0.550 129 K N 2.728 122.815 120.400 -0.522 0.000 2.616 129 K HA 0.398 4.766 4.320 0.080 0.000 0.255 129 K C 0.428 176.910 176.600 -0.196 0.000 0.995 129 K CA 0.278 56.357 56.287 -0.347 0.000 0.860 129 K CB 1.432 33.787 32.500 -0.241 0.000 1.264 129 K HN 1.164 nan 8.250 nan 0.000 0.451 130 G N 4.007 112.736 108.800 -0.119 0.000 2.634 130 G HA2 -0.357 3.651 3.960 0.080 0.000 0.318 130 G HA3 -0.357 3.651 3.960 0.080 0.000 0.318 130 G C 0.666 175.614 174.900 0.079 0.000 1.207 130 G CA 0.703 45.797 45.100 -0.009 0.000 0.987 130 G HN 0.539 nan 8.290 nan 0.000 0.547 131 M N 0.661 120.320 119.600 0.098 0.000 2.509 131 M HA 0.303 4.831 4.480 0.080 0.000 0.250 131 M C 1.078 177.526 176.300 0.247 0.000 1.132 131 M CA 0.527 55.926 55.300 0.166 0.000 1.080 131 M CB -0.313 32.358 32.600 0.118 0.000 1.408 131 M HN 0.314 nan 8.290 nan 0.000 0.484 132 I N 0.249 120.890 120.570 0.118 0.000 2.379 132 I HA 0.070 4.288 4.170 0.080 0.000 0.290 132 I C -1.022 175.106 176.117 0.018 0.000 1.063 132 I CA -0.199 61.151 61.300 0.082 0.000 1.351 132 I CB -0.634 37.362 38.000 -0.006 0.000 1.410 132 I HN 0.178 nan 8.210 nan 0.000 0.505 133 W N 5.308 126.581 121.300 -0.045 0.000 2.600 133 W HA 0.463 5.172 4.660 0.082 0.000 0.325 133 W C 0.160 176.663 176.519 -0.026 0.000 1.034 133 W CA -0.532 56.792 57.345 -0.034 0.000 1.226 133 W CB 1.223 30.621 29.460 -0.103 0.000 1.379 133 W HN 0.416 nan 8.180 nan 0.000 0.466 134 Q N 3.671 123.552 119.800 0.135 0.000 2.348 134 Q HA 0.579 4.967 4.340 0.080 0.000 0.265 134 Q C -0.836 175.237 176.000 0.121 0.000 0.998 134 Q CA -0.517 55.346 55.803 0.101 0.000 0.831 134 Q CB 1.356 30.120 28.738 0.042 0.000 1.251 134 Q HN 0.507 nan 8.270 nan 0.000 0.456 135 V N 0.473 120.458 119.914 0.117 0.000 3.046 135 V HA 1.067 5.235 4.120 0.080 0.000 0.316 135 V C -0.277 175.867 176.094 0.085 0.000 1.104 135 V CA -0.314 62.051 62.300 0.108 0.000 1.006 135 V CB 1.824 33.710 31.823 0.104 0.000 1.058 135 V HN 0.750 nan 8.190 nan 0.000 0.440 136 G N -0.670 108.178 108.800 0.081 0.000 2.704 136 G HA2 0.905 4.913 3.960 0.080 0.000 0.293 136 G HA3 0.905 4.913 3.960 0.080 0.000 0.293 136 G C -0.421 174.528 174.900 0.082 0.000 1.421 136 G CA 0.057 45.202 45.100 0.073 0.000 0.870 136 G HN 1.804 nan 8.290 nan 0.000 0.492 137 G N -0.926 107.924 108.800 0.083 0.000 2.512 137 G HA2 0.732 4.740 3.960 0.080 0.000 0.181 137 G HA3 0.732 4.740 3.960 0.080 0.000 0.181 137 G C -0.408 174.551 174.900 0.098 0.000 1.173 137 G CA 1.082 46.241 45.100 0.099 0.000 0.988 137 G HN 1.846 nan 8.290 nan 0.000 0.485 138 T N -2.211 112.427 114.554 0.139 0.000 2.883 138 T HA 0.858 5.256 4.350 0.080 0.000 0.296 138 T C -0.422 174.410 174.700 0.220 0.000 1.117 138 T CA 0.267 62.443 62.100 0.128 0.000 1.006 138 T CB 1.774 70.671 68.868 0.049 0.000 1.191 138 T HN 2.077 nan 8.240 nan 0.000 0.508 139 A N 1.297 124.239 122.820 0.202 0.000 2.330 139 A HA 0.752 5.120 4.320 0.080 0.000 0.327 139 A C -0.433 177.228 177.584 0.128 0.000 1.155 139 A CA -0.793 51.374 52.037 0.217 0.000 0.803 139 A CB 0.984 20.142 19.000 0.264 0.000 1.208 139 A HN 0.822 nan 8.150 nan 0.000 0.477 140 Q N 0.575 120.436 119.800 0.101 0.000 2.394 140 Q HA 0.637 5.025 4.340 0.080 0.000 0.273 140 Q C -1.491 174.517 176.000 0.013 0.000 1.089 140 Q CA -0.869 54.963 55.803 0.048 0.000 0.812 140 Q CB 2.898 31.648 28.738 0.020 0.000 1.353 140 Q HN 0.468 nan 8.270 nan 0.000 0.438 141 V N 1.980 121.897 119.914 0.005 0.000 2.483 141 V HA 0.154 4.322 4.120 0.080 0.000 0.297 141 V C -0.387 175.697 176.094 -0.017 0.000 1.027 141 V CA -0.484 61.806 62.300 -0.016 0.000 0.855 141 V CB 1.553 33.373 31.823 -0.005 0.000 0.995 141 V HN 0.945 nan 8.190 nan 0.000 0.424 142 D N 4.395 124.776 120.400 -0.033 0.000 2.689 142 D HA -0.171 4.516 4.640 0.080 0.000 0.237 142 D C 1.285 177.572 176.300 -0.020 0.000 1.148 142 D CA 2.019 56.001 54.000 -0.030 0.000 0.656 142 D CB -1.035 39.750 40.800 -0.025 0.000 1.050 142 D HN 1.541 nan 8.370 nan 0.000 0.426 143 G N -0.281 108.508 108.800 -0.019 0.000 2.184 143 G HA2 -0.364 3.644 3.960 0.080 0.000 0.264 143 G HA3 -0.364 3.644 3.960 0.080 0.000 0.264 143 G C 0.380 175.262 174.900 -0.029 0.000 0.975 143 G CA 0.770 45.855 45.100 -0.024 0.000 0.642 143 G HN 0.599 nan 8.290 nan 0.000 0.536 144 K N 0.432 120.823 120.400 -0.016 0.000 2.185 144 K HA 0.539 4.907 4.320 0.080 0.000 0.269 144 K C 0.262 176.863 176.600 0.001 0.000 0.987 144 K CA -0.822 55.461 56.287 -0.007 0.000 0.865 144 K CB 2.576 35.080 32.500 0.006 0.000 1.090 144 K HN 0.006 nan 8.250 nan 0.000 0.450 145 V N 4.241 124.154 119.914 -0.001 0.000 2.450 145 V HA -0.056 4.111 4.120 0.080 0.000 0.281 145 V C 1.348 177.472 176.094 0.050 0.000 1.019 145 V CA 0.153 62.462 62.300 0.015 0.000 1.062 145 V CB 0.581 32.405 31.823 0.002 0.000 0.979 145 V HN 0.730 nan 8.190 nan 0.000 0.477 146 V N 2.340 122.303 119.914 0.082 0.000 3.471 146 V HA 0.710 4.878 4.120 0.080 0.000 0.258 146 V C 0.670 176.872 176.094 0.181 0.000 1.192 146 V CA 0.820 63.197 62.300 0.129 0.000 1.116 146 V CB 0.083 31.990 31.823 0.141 0.000 0.792 146 V HN 0.928 nan 8.190 nan 0.000 0.459 147 A N -0.202 122.704 122.820 0.142 0.000 2.589 147 A HA 0.779 5.147 4.320 0.080 0.000 0.296 147 A C -1.108 176.493 177.584 0.029 0.000 1.062 147 A CA -0.698 51.398 52.037 0.098 0.000 0.686 147 A CB 1.412 20.553 19.000 0.234 0.000 1.282 147 A HN 0.437 nan 8.150 nan 0.000 0.404 148 E N -0.076 120.082 120.200 -0.070 0.000 2.256 148 E HA 0.765 5.163 4.350 0.080 0.000 0.267 148 E C -0.490 176.061 176.600 -0.083 0.000 0.892 148 E CA -0.798 55.576 56.400 -0.043 0.000 0.775 148 E CB 2.459 32.130 29.700 -0.048 0.000 1.207 148 E HN 1.256 nan 8.360 nan 0.000 0.420 149 A N 2.113 124.924 122.820 -0.014 0.000 2.605 149 A HA 0.535 4.903 4.320 0.080 0.000 0.294 149 A C -1.456 176.151 177.584 0.037 0.000 1.062 149 A CA -0.772 51.262 52.037 -0.004 0.000 0.682 149 A CB 1.554 20.571 19.000 0.028 0.000 1.278 149 A HN 0.584 nan 8.150 nan 0.000 0.410 150 E N -0.120 120.107 120.200 0.044 0.000 2.266 150 E HA 0.670 5.068 4.350 0.080 0.000 0.268 150 E C -1.412 175.249 176.600 0.102 0.000 0.879 150 E CA -0.745 55.694 56.400 0.065 0.000 0.762 150 E CB 2.609 32.337 29.700 0.047 0.000 1.199 150 E HN 0.784 nan 8.360 nan 0.000 0.422 151 L N -0.928 120.368 121.223 0.120 0.000 2.518 151 L HA 0.652 5.040 4.340 0.080 0.000 0.257 151 L C -1.321 175.626 176.870 0.127 0.000 0.980 151 L CA -0.903 54.045 54.840 0.180 0.000 0.837 151 L CB 1.780 44.019 42.059 0.300 0.000 1.410 151 L HN 0.311 nan 8.230 nan 0.000 0.410 152 K N 1.292 121.780 120.400 0.145 0.000 2.397 152 K HA 0.934 5.302 4.320 0.080 0.000 0.253 152 K C -1.372 175.269 176.600 0.069 0.000 0.932 152 K CA -0.422 55.925 56.287 0.101 0.000 0.795 152 K CB 2.051 34.607 32.500 0.094 0.000 1.159 152 K HN 1.054 nan 8.250 nan 0.000 0.424 153 A N 3.977 126.811 122.820 0.023 0.000 2.413 153 A HA 0.693 5.061 4.320 0.080 0.000 0.307 153 A C -1.372 176.243 177.584 0.052 0.000 1.087 153 A CA -0.881 51.134 52.037 -0.037 0.000 0.750 153 A CB 1.559 20.436 19.000 -0.206 0.000 1.296 153 A HN 0.797 nan 8.150 nan 0.000 0.423 154 M N 2.263 121.906 119.600 0.072 0.000 2.321 154 M HA 0.607 5.135 4.480 0.080 0.000 0.315 154 M C -1.721 174.623 176.300 0.073 0.000 1.052 154 M CA -0.594 54.766 55.300 0.100 0.000 0.936 154 M CB 0.933 33.609 32.600 0.126 0.000 1.639 154 M HN 0.618 nan 8.290 nan 0.000 0.433 155 I N 4.199 124.774 120.570 0.008 0.000 2.395 155 I HA 0.586 4.804 4.170 0.080 0.000 0.289 155 I C -0.079 176.092 176.117 0.089 0.000 1.023 155 I CA -0.291 60.979 61.300 -0.050 0.000 1.350 155 I CB 1.401 39.251 38.000 -0.250 0.000 1.409 155 I HN 0.803 nan 8.210 nan 0.000 0.507 156 A N 5.596 128.485 122.820 0.116 0.000 2.498 156 A HA 0.567 4.935 4.320 0.080 0.000 0.298 156 A C -0.683 176.965 177.584 0.107 0.000 1.075 156 A CA -0.732 51.398 52.037 0.155 0.000 0.714 156 A CB 1.316 20.487 19.000 0.285 0.000 1.299 156 A HN 0.568 nan 8.150 nan 0.000 0.407 157 E N 1.416 121.668 120.200 0.087 0.000 2.384 157 E HA 0.061 4.459 4.350 0.080 0.000 0.266 157 E C 0.304 176.931 176.600 0.046 0.000 1.012 157 E CA 0.075 56.502 56.400 0.044 0.000 0.901 157 E CB 0.732 30.448 29.700 0.028 0.000 0.967 157 E HN 0.574 nan 8.360 nan 0.000 0.435 158 R N 0.000 120.508 120.500 0.013 0.000 2.786 158 R HA 0.000 4.388 4.340 0.080 0.000 0.208 158 R CA 0.000 56.102 56.100 0.004 0.000 0.921 158 R CB 0.000 30.285 30.300 -0.026 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535