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 3aq2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTVPTWQVRD LRRILRVSEL SQHLRQARTD FRSTLSQLVY FNRSVVNPNE DATA SEQUENCE YDDEYLLSDQ RLTYVYVDEV TAQLCGLNRL LPSNSPAFGT VATAMPPWLL DATA SEQUENCE DPQEMNAILQ QSCGQGGFVN YHHGPSTNGF FLAILMSQLF IRIRTDVIRG DATA SEQUENCE QGYGWYARQG NYVEEGXXXX XXXXXXXXXE TREFQLSDLI HYPIVALGSC DATA SEQUENCE HLTR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 T N -1.438 113.151 114.554 0.060 0.000 2.899 2 T HA 0.432 4.766 4.350 -0.027 0.000 0.284 2 T C 0.938 175.689 174.700 0.085 0.000 1.004 2 T CA -0.800 61.363 62.100 0.105 0.000 1.043 2 T CB 1.218 70.183 68.868 0.162 0.000 1.013 2 T HN 0.406 nan 8.240 nan 0.000 0.518 3 V N 2.656 122.635 119.914 0.109 0.000 2.324 3 V HA -0.077 4.027 4.120 -0.027 0.000 0.250 3 V C -0.528 175.679 176.094 0.188 0.000 1.060 3 V CA 1.731 64.096 62.300 0.108 0.000 1.042 3 V CB -1.609 30.297 31.823 0.138 0.000 0.650 3 V HN 0.802 nan 8.190 nan 0.000 0.450 4 P HA -0.147 nan 4.420 nan 0.000 0.223 4 P C 1.757 179.136 177.300 0.131 0.000 1.144 4 P CA 1.827 65.023 63.100 0.160 0.000 0.783 4 P CB -0.320 31.457 31.700 0.128 0.000 0.771 5 T N -5.958 108.672 114.554 0.127 0.000 3.035 5 T HA -0.150 4.184 4.350 -0.027 0.000 0.268 5 T C 0.535 175.323 174.700 0.146 0.000 1.109 5 T CA -0.099 62.065 62.100 0.106 0.000 1.119 5 T CB -0.745 68.175 68.868 0.087 0.000 0.900 5 T HN 0.164 nan 8.240 nan 0.000 0.503 6 W N 3.055 124.350 121.300 -0.009 0.000 2.345 6 W HA 0.339 4.983 4.660 -0.028 0.000 0.308 6 W C -1.059 175.491 176.519 0.051 0.000 1.273 6 W CA -0.893 56.456 57.345 0.007 0.000 1.243 6 W CB 0.453 29.906 29.460 -0.013 0.000 1.260 6 W HN 0.265 nan 8.180 nan 0.000 0.509 7 Q N 4.970 124.368 119.800 -0.669 0.000 2.322 7 Q HA 0.133 4.457 4.340 -0.027 0.000 0.256 7 Q C 0.114 175.575 176.000 -0.898 0.000 0.960 7 Q CA -0.552 54.911 55.803 -0.567 0.000 0.934 7 Q CB 2.215 30.723 28.738 -0.383 0.000 1.200 7 Q HN 0.359 nan 8.270 nan 0.000 0.435 8 V N 3.668 123.342 119.914 -0.401 0.000 2.720 8 V HA -0.089 4.015 4.120 -0.027 0.000 0.307 8 V C -0.039 175.970 176.094 -0.142 0.000 1.071 8 V CA 0.318 62.551 62.300 -0.110 0.000 1.199 8 V CB 0.310 32.178 31.823 0.075 0.000 0.900 8 V HN 0.649 nan 8.190 nan 0.000 0.494 9 R N 4.626 125.129 120.500 0.005 0.000 2.210 9 R HA 0.286 4.610 4.340 -0.027 0.000 0.338 9 R C -0.342 175.979 176.300 0.034 0.000 1.062 9 R CA -0.596 55.515 56.100 0.019 0.000 0.902 9 R CB -0.049 30.336 30.300 0.142 0.000 1.050 9 R HN 0.718 nan 8.270 nan 0.000 0.461 10 D N 3.885 124.280 120.400 -0.007 0.000 2.393 10 D HA 0.075 4.699 4.640 -0.027 0.000 0.232 10 D C 0.245 176.535 176.300 -0.016 0.000 1.192 10 D CA -0.173 53.818 54.000 -0.014 0.000 0.882 10 D CB 0.557 41.344 40.800 -0.022 0.000 1.038 10 D HN 0.443 nan 8.370 nan 0.000 0.499 11 L N 3.721 124.934 121.223 -0.017 0.000 2.741 11 L HA 0.272 4.596 4.340 -0.027 0.000 0.237 11 L C 2.056 178.917 176.870 -0.016 0.000 1.178 11 L CA -0.261 54.565 54.840 -0.024 0.000 0.973 11 L CB 0.136 42.228 42.059 0.055 0.000 1.255 11 L HN 0.177 nan 8.230 nan 0.000 0.498 12 R N 0.502 121.002 120.500 0.000 0.000 2.193 12 R HA -0.056 4.268 4.340 -0.027 0.000 0.229 12 R C 1.498 177.836 176.300 0.063 0.000 1.110 12 R CA 0.954 57.093 56.100 0.067 0.000 0.988 12 R CB -0.033 30.353 30.300 0.142 0.000 0.871 12 R HN 0.374 nan 8.270 nan 0.000 0.458 13 R N 0.210 120.722 120.500 0.019 0.000 2.393 13 R HA 0.186 4.510 4.340 -0.027 0.000 0.244 13 R C -0.265 176.023 176.300 -0.021 0.000 0.920 13 R CA 0.017 56.123 56.100 0.010 0.000 1.076 13 R CB 0.663 30.966 30.300 0.005 0.000 1.119 13 R HN 0.013 nan 8.270 nan 0.000 0.524 14 I N 2.051 122.596 120.570 -0.043 0.000 2.310 14 I HA 0.125 4.279 4.170 -0.027 0.000 0.287 14 I C 0.843 176.960 176.117 0.001 0.000 1.073 14 I CA -0.048 61.209 61.300 -0.070 0.000 1.216 14 I CB 1.075 38.952 38.000 -0.206 0.000 1.415 14 I HN 0.114 nan 8.210 nan 0.000 0.480 15 L N 4.951 126.179 121.223 0.007 0.000 2.731 15 L HA 0.273 4.597 4.340 -0.027 0.000 0.240 15 L C 0.950 177.830 176.870 0.016 0.000 1.120 15 L CA -0.064 54.792 54.840 0.027 0.000 0.913 15 L CB 0.143 42.220 42.059 0.030 0.000 1.213 15 L HN 0.428 nan 8.230 nan 0.000 0.515 16 R N -0.008 120.490 120.500 -0.003 0.000 2.308 16 R HA 0.199 4.522 4.340 -0.027 0.000 0.305 16 R C 1.132 177.391 176.300 -0.069 0.000 1.053 16 R CA -0.396 55.688 56.100 -0.027 0.000 0.957 16 R CB 1.962 32.246 30.300 -0.026 0.000 1.022 16 R HN -0.149 nan 8.270 nan 0.000 0.461 17 V N 2.059 121.903 119.914 -0.116 0.000 2.252 17 V HA -0.339 3.765 4.120 -0.027 0.000 0.249 17 V C 2.359 178.202 176.094 -0.418 0.000 1.056 17 V CA 2.602 64.735 62.300 -0.279 0.000 1.022 17 V CB -0.556 31.079 31.823 -0.313 0.000 0.641 17 V HN 0.969 nan 8.190 nan 0.000 0.445 18 S N -0.227 115.300 115.700 -0.288 0.000 2.368 18 S HA -0.259 4.195 4.470 -0.027 0.000 0.225 18 S C 1.824 176.329 174.600 -0.159 0.000 1.030 18 S CA 1.751 59.800 58.200 -0.252 0.000 0.999 18 S CB -0.557 62.548 63.200 -0.157 0.000 0.844 18 S HN 0.722 nan 8.310 nan 0.000 0.459 19 E N 0.864 121.021 120.200 -0.072 0.000 2.077 19 E HA -0.074 4.260 4.350 -0.027 0.000 0.193 19 E C 2.085 178.763 176.600 0.129 0.000 0.989 19 E CA 1.153 57.586 56.400 0.056 0.000 0.800 19 E CB -0.336 29.411 29.700 0.078 0.000 0.746 19 E HN 0.425 nan 8.360 nan 0.000 0.452 20 L N 0.903 122.138 121.223 0.020 0.000 2.046 20 L HA -0.186 4.138 4.340 -0.027 0.000 0.208 20 L C 2.418 179.344 176.870 0.092 0.000 1.077 20 L CA 1.838 56.731 54.840 0.088 0.000 0.747 20 L CB -0.640 41.478 42.059 0.098 0.000 0.896 20 L HN -0.016 nan 8.230 nan 0.000 0.432 21 S N -1.222 114.375 115.700 -0.173 0.000 2.370 21 S HA -0.264 4.190 4.470 -0.027 0.000 0.226 21 S C 1.950 176.570 174.600 0.034 0.000 1.033 21 S CA 1.703 59.818 58.200 -0.142 0.000 1.011 21 S CB -0.221 62.689 63.200 -0.484 0.000 0.852 21 S HN 0.690 nan 8.310 nan 0.000 0.457 22 Q N -0.397 119.406 119.800 0.005 0.000 2.084 22 Q HA -0.107 4.217 4.340 -0.027 0.000 0.202 22 Q C 2.199 178.212 176.000 0.022 0.000 0.978 22 Q CA 1.648 57.451 55.803 -0.000 0.000 0.844 22 Q CB -0.339 28.372 28.738 -0.046 0.000 0.898 22 Q HN 0.696 nan 8.270 nan 0.000 0.426 23 H N 0.250 119.356 119.070 0.059 0.000 2.387 23 H HA -0.084 4.457 4.556 -0.024 0.000 0.299 23 H C 2.200 177.612 175.328 0.139 0.000 1.090 23 H CA 1.166 57.271 56.048 0.096 0.000 1.332 23 H CB 0.068 29.890 29.762 0.101 0.000 1.386 23 H HN 0.231 nan 8.280 nan 0.000 0.516 24 L N 0.207 121.602 121.223 0.288 0.000 2.056 24 L HA -0.168 4.156 4.340 -0.027 0.000 0.207 24 L C 2.881 179.857 176.870 0.176 0.000 1.078 24 L CA 0.980 55.979 54.840 0.264 0.000 0.749 24 L CB -0.318 41.940 42.059 0.333 0.000 0.901 24 L HN 0.138 nan 8.230 nan 0.000 0.433 25 R N -0.068 120.516 120.500 0.140 0.000 2.083 25 R HA -0.257 4.067 4.340 -0.027 0.000 0.237 25 R C 2.375 178.721 176.300 0.077 0.000 1.137 25 R CA 1.881 58.034 56.100 0.088 0.000 0.951 25 R CB -0.120 30.217 30.300 0.062 0.000 0.851 25 R HN 0.197 nan 8.270 nan 0.000 0.434 26 Q N 0.072 119.919 119.800 0.079 0.000 2.119 26 Q HA -0.022 4.302 4.340 -0.027 0.000 0.201 26 Q C 1.795 177.891 176.000 0.159 0.000 0.972 26 Q CA 1.960 57.812 55.803 0.082 0.000 0.847 26 Q CB -0.224 28.533 28.738 0.032 0.000 0.903 26 Q HN 0.450 nan 8.270 nan 0.000 0.433 27 A N 0.515 123.462 122.820 0.211 0.000 1.902 27 A HA -0.202 4.102 4.320 -0.027 0.000 0.217 27 A C 2.159 179.889 177.584 0.245 0.000 1.181 27 A CA 1.598 53.841 52.037 0.343 0.000 0.623 27 A CB -0.625 18.586 19.000 0.353 0.000 0.818 27 A HN 0.375 nan 8.150 nan 0.000 0.443 28 R N -0.775 119.783 120.500 0.096 0.000 2.073 28 R HA -0.124 4.200 4.340 -0.027 0.000 0.234 28 R C 2.169 178.486 176.300 0.027 0.000 1.134 28 R CA 2.069 58.157 56.100 -0.021 0.000 0.952 28 R CB -0.664 29.605 30.300 -0.052 0.000 0.850 28 R HN 0.512 nan 8.270 nan 0.000 0.433 29 T N 1.141 115.731 114.554 0.059 0.000 2.746 29 T HA -0.121 4.213 4.350 -0.027 0.000 0.267 29 T C 1.151 175.902 174.700 0.085 0.000 1.039 29 T CA 1.640 63.774 62.100 0.057 0.000 1.142 29 T CB -0.319 68.581 68.868 0.052 0.000 0.866 29 T HN 0.319 nan 8.240 nan 0.000 0.444 30 D N 0.266 120.764 120.400 0.163 0.000 2.144 30 D HA -0.005 4.619 4.640 -0.027 0.000 0.200 30 D C 1.657 178.062 176.300 0.176 0.000 0.978 30 D CA 0.549 54.697 54.000 0.247 0.000 0.833 30 D CB -0.442 40.621 40.800 0.439 0.000 0.961 30 D HN 0.338 nan 8.370 nan 0.000 0.470 31 F N 1.566 121.342 119.950 -0.290 0.000 2.075 31 F HA -0.196 4.316 4.527 -0.026 0.000 0.297 31 F C 2.475 178.051 175.800 -0.373 0.000 1.113 31 F CA 1.412 58.937 58.000 -0.791 0.000 1.218 31 F CB 0.033 38.414 39.000 -1.032 0.000 0.984 31 F HN -0.209 nan 8.300 nan 0.000 0.472 32 R N 0.493 121.000 120.500 0.013 0.000 2.081 32 R HA -0.131 4.193 4.340 -0.027 0.000 0.235 32 R C 2.131 178.391 176.300 -0.066 0.000 1.131 32 R CA 2.159 58.246 56.100 -0.021 0.000 0.960 32 R CB -1.050 29.256 30.300 0.009 0.000 0.856 32 R HN 0.252 nan 8.270 nan 0.000 0.436 33 S N -0.700 114.982 115.700 -0.030 0.000 2.368 33 S HA -0.142 4.312 4.470 -0.027 0.000 0.225 33 S C 1.785 176.366 174.600 -0.032 0.000 1.030 33 S CA 1.743 59.935 58.200 -0.013 0.000 0.999 33 S CB -0.382 62.834 63.200 0.026 0.000 0.844 33 S HN 0.776 nan 8.310 nan 0.000 0.459 34 T N -0.660 113.861 114.554 -0.056 0.000 3.051 34 T HA 0.275 4.609 4.350 -0.027 0.000 0.255 34 T C 1.353 175.978 174.700 -0.125 0.000 1.085 34 T CA 0.334 62.404 62.100 -0.051 0.000 1.109 34 T CB -0.158 68.726 68.868 0.026 0.000 0.921 34 T HN 0.294 nan 8.240 nan 0.000 0.488 35 L N 1.419 122.496 121.223 -0.245 0.000 2.731 35 L HA 0.364 4.688 4.340 -0.027 0.000 0.240 35 L C 0.732 177.491 176.870 -0.185 0.000 1.120 35 L CA 0.068 54.734 54.840 -0.289 0.000 0.913 35 L CB -0.032 41.655 42.059 -0.620 0.000 1.213 35 L HN 0.604 nan 8.230 nan 0.000 0.515 36 S N 0.466 116.086 115.700 -0.133 0.000 3.998 36 S HA -0.222 4.232 4.470 -0.027 0.000 0.668 36 S C 0.723 175.283 174.600 -0.066 0.000 1.288 36 S CA 0.457 58.611 58.200 -0.078 0.000 1.411 36 S CB -0.630 62.536 63.200 -0.056 0.000 0.368 36 S HN 0.458 nan 8.310 nan 0.000 1.206 37 Q N 0.710 120.483 119.800 -0.045 0.000 2.369 37 Q HA 0.142 4.466 4.340 -0.027 0.000 0.206 37 Q C 0.743 176.722 176.000 -0.034 0.000 0.963 37 Q CA 0.982 56.764 55.803 -0.034 0.000 0.894 37 Q CB -0.087 28.633 28.738 -0.030 0.000 0.965 37 Q HN 0.857 nan 8.270 nan 0.000 0.475 38 L N 1.874 123.067 121.223 -0.049 0.000 2.372 38 L HA 0.449 4.773 4.340 -0.027 0.000 0.273 38 L C -1.575 175.251 176.870 -0.073 0.000 0.989 38 L CA -0.725 54.072 54.840 -0.072 0.000 0.841 38 L CB 2.001 43.995 42.059 -0.107 0.000 1.225 38 L HN -0.132 nan 8.230 nan 0.000 0.414 39 V N 6.347 126.208 119.914 -0.087 0.000 2.349 39 V HA 0.359 4.463 4.120 -0.027 0.000 0.284 39 V C -0.442 175.575 176.094 -0.127 0.000 1.014 39 V CA -0.671 61.577 62.300 -0.087 0.000 0.826 39 V CB 1.155 32.937 31.823 -0.069 0.000 1.009 39 V HN 0.534 nan 8.190 nan 0.000 0.431 40 Y N 4.461 124.621 120.300 -0.234 0.000 2.300 40 Y HA 0.507 5.041 4.550 -0.026 0.000 0.328 40 Y C 0.869 176.462 175.900 -0.512 0.000 1.270 40 Y CA 0.048 57.835 58.100 -0.521 0.000 1.352 40 Y CB 1.059 38.895 38.460 -1.040 0.000 1.286 40 Y HN 0.714 nan 8.280 nan 0.000 0.536 41 F N -2.276 117.528 119.950 -0.242 0.000 2.706 41 F HA 0.322 4.833 4.527 -0.026 0.000 0.370 41 F C -0.454 175.513 175.800 0.280 0.000 0.828 41 F CA -0.788 57.203 58.000 -0.015 0.000 1.028 41 F CB 0.189 39.066 39.000 -0.206 0.000 0.981 41 F HN 0.278 nan 8.300 nan 0.000 0.617 42 N N 1.888 120.489 118.700 -0.164 0.000 2.419 42 N HA 0.298 5.022 4.740 -0.027 0.000 0.277 42 N C -0.759 174.890 175.510 0.232 0.000 1.006 42 N CA -0.440 52.713 53.050 0.172 0.000 0.923 42 N CB 0.925 39.413 38.487 0.003 0.000 1.140 42 N HN 0.022 nan 8.380 nan 0.000 0.488 43 R N 1.488 122.116 120.500 0.214 0.000 2.537 43 R HA 0.073 4.397 4.340 -0.027 0.000 0.280 43 R C 0.142 176.474 176.300 0.052 0.000 1.058 43 R CA -0.134 56.008 56.100 0.070 0.000 1.057 43 R CB 0.364 30.666 30.300 0.004 0.000 0.973 43 R HN 0.586 nan 8.270 nan 0.000 0.438 44 S N 0.902 116.612 115.700 0.017 0.000 2.562 44 S HA 0.027 4.481 4.470 -0.027 0.000 0.281 44 S C 1.379 175.977 174.600 -0.002 0.000 1.333 44 S CA -0.642 57.566 58.200 0.012 0.000 1.052 44 S CB 0.673 63.871 63.200 -0.004 0.000 0.884 44 S HN 0.351 nan 8.310 nan 0.000 0.506 45 V N 5.249 125.161 119.914 -0.003 0.000 3.129 45 V HA -0.017 4.087 4.120 -0.027 0.000 0.259 45 V C 1.911 177.994 176.094 -0.018 0.000 1.116 45 V CA 0.846 63.139 62.300 -0.011 0.000 1.127 45 V CB -0.234 31.581 31.823 -0.014 0.000 0.742 45 V HN 0.784 nan 8.190 nan 0.000 0.474 46 V N -0.106 119.796 119.914 -0.020 0.000 2.331 46 V HA 0.100 4.204 4.120 -0.027 0.000 0.242 46 V C 0.991 177.071 176.094 -0.024 0.000 1.034 46 V CA 1.266 63.553 62.300 -0.022 0.000 1.027 46 V CB -0.264 31.547 31.823 -0.021 0.000 0.667 46 V HN 0.604 nan 8.190 nan 0.000 0.457 47 N N 0.226 118.909 118.700 -0.028 0.000 2.626 47 N HA 0.279 5.003 4.740 -0.027 0.000 0.249 47 N C -2.389 173.091 175.510 -0.050 0.000 1.021 47 N CA -2.060 50.967 53.050 -0.038 0.000 0.886 47 N CB 1.993 40.455 38.487 -0.041 0.000 1.149 47 N HN 0.010 nan 8.380 nan 0.000 0.517 48 P HA 0.006 nan 4.420 nan 0.000 0.226 48 P C 0.370 177.620 177.300 -0.083 0.000 1.146 48 P CA 0.885 63.954 63.100 -0.051 0.000 0.773 48 P CB 0.394 32.071 31.700 -0.038 0.000 0.772 49 N N -0.979 117.663 118.700 -0.097 0.000 2.356 49 N HA 0.036 4.760 4.740 -0.027 0.000 0.178 49 N C 0.560 175.945 175.510 -0.209 0.000 1.075 49 N CA 0.485 53.455 53.050 -0.132 0.000 0.889 49 N CB 0.377 38.805 38.487 -0.098 0.000 0.999 49 N HN 0.348 nan 8.380 nan 0.000 0.464 50 E N -0.231 119.857 120.200 -0.187 0.000 2.232 50 E HA 0.283 4.617 4.350 -0.027 0.000 0.265 50 E C -0.732 175.724 176.600 -0.239 0.000 1.001 50 E CA -0.657 55.608 56.400 -0.226 0.000 0.870 50 E CB 1.164 30.793 29.700 -0.119 0.000 1.175 50 E HN 0.059 nan 8.360 nan 0.000 0.407 51 Y N 1.122 121.361 120.300 -0.101 0.000 2.300 51 Y HA 0.010 4.544 4.550 -0.027 0.000 0.328 51 Y C 1.032 176.896 175.900 -0.060 0.000 1.270 51 Y CA -0.619 57.433 58.100 -0.080 0.000 1.352 51 Y CB 0.556 38.945 38.460 -0.118 0.000 1.286 51 Y HN 0.578 nan 8.280 nan 0.000 0.536 52 D N -0.554 119.950 120.400 0.173 0.000 2.325 52 D HA -0.059 4.565 4.640 -0.027 0.000 0.262 52 D C 0.034 176.462 176.300 0.212 0.000 1.263 52 D CA -0.051 54.025 54.000 0.126 0.000 1.020 52 D CB 0.341 41.193 40.800 0.086 0.000 1.117 52 D HN 0.462 nan 8.370 nan 0.000 0.545 53 D N -1.398 119.136 120.400 0.223 0.000 2.340 53 D HA -0.018 4.606 4.640 -0.027 0.000 0.220 53 D C -0.030 176.459 176.300 0.315 0.000 1.039 53 D CA 0.223 54.417 54.000 0.323 0.000 0.866 53 D CB 0.068 41.029 40.800 0.269 0.000 0.913 53 D HN 0.528 nan 8.370 nan 0.000 0.523 54 E N 0.723 120.995 120.200 0.121 0.000 2.259 54 E HA 0.205 4.539 4.350 -0.027 0.000 0.281 54 E C -1.046 175.395 176.600 -0.266 0.000 1.027 54 E CA -0.528 55.814 56.400 -0.097 0.000 0.838 54 E CB 0.498 30.145 29.700 -0.088 0.000 1.066 54 E HN 0.025 nan 8.360 nan 0.000 0.401 55 Y N 2.117 122.238 120.300 -0.298 0.000 2.492 55 Y HA 0.484 5.018 4.550 -0.026 0.000 0.346 55 Y C -1.356 174.449 175.900 -0.158 0.000 0.997 55 Y CA -1.399 56.398 58.100 -0.506 0.000 1.025 55 Y CB 0.721 38.538 38.460 -1.072 0.000 1.263 55 Y HN 0.253 nan 8.280 nan 0.000 0.454 56 L N 3.980 125.220 121.223 0.029 0.000 2.350 56 L HA 0.370 4.694 4.340 -0.027 0.000 0.275 56 L C -0.906 175.991 176.870 0.045 0.000 1.099 56 L CA -0.894 53.924 54.840 -0.037 0.000 0.808 56 L CB 0.924 42.914 42.059 -0.115 0.000 1.149 56 L HN 0.553 nan 8.230 nan 0.000 0.442 57 L N 2.363 123.582 121.223 -0.006 0.000 2.264 57 L HA 0.194 4.518 4.340 -0.027 0.000 0.287 57 L C 1.023 177.857 176.870 -0.061 0.000 1.039 57 L CA 0.311 55.158 54.840 0.012 0.000 0.829 57 L CB 1.228 43.295 42.059 0.014 0.000 1.211 57 L HN 0.682 nan 8.230 nan 0.000 0.427 58 S N -1.094 114.584 115.700 -0.037 0.000 2.548 58 S HA 0.075 4.529 4.470 -0.027 0.000 0.215 58 S C 0.594 175.158 174.600 -0.060 0.000 0.976 58 S CA -0.193 57.978 58.200 -0.048 0.000 0.908 58 S CB -0.091 63.129 63.200 0.033 0.000 0.781 58 S HN 0.517 nan 8.310 nan 0.000 0.519 59 D N 3.129 123.499 120.400 -0.050 0.000 3.032 59 D HA 0.187 4.811 4.640 -0.027 0.000 0.241 59 D C 0.490 176.751 176.300 -0.066 0.000 1.196 59 D CA 0.218 54.189 54.000 -0.048 0.000 0.927 59 D CB -0.208 40.573 40.800 -0.031 0.000 1.129 59 D HN 0.823 nan 8.370 nan 0.000 0.458 60 Q N -1.737 118.003 119.800 -0.101 0.000 2.565 60 Q HA 0.497 4.821 4.340 -0.027 0.000 0.294 60 Q C -0.568 175.340 176.000 -0.154 0.000 1.005 60 Q CA -1.072 54.656 55.803 -0.125 0.000 0.771 60 Q CB 1.860 30.501 28.738 -0.162 0.000 1.486 60 Q HN -0.140 nan 8.270 nan 0.000 0.422 61 R N 0.342 120.749 120.500 -0.155 0.000 2.679 61 R HA 0.360 4.684 4.340 -0.027 0.000 0.269 61 R C -0.069 176.067 176.300 -0.274 0.000 1.076 61 R CA -0.479 55.524 56.100 -0.162 0.000 1.160 61 R CB 0.316 30.553 30.300 -0.105 0.000 1.054 61 R HN 0.452 nan 8.270 nan 0.000 0.507 62 L N 1.253 122.295 121.223 -0.301 0.000 2.483 62 L HA 0.078 4.402 4.340 -0.027 0.000 0.276 62 L C 0.850 177.317 176.870 -0.673 0.000 1.213 62 L CA 0.346 54.884 54.840 -0.503 0.000 0.843 62 L CB 0.283 42.038 42.059 -0.507 0.000 1.107 62 L HN 0.797 nan 8.230 nan 0.000 0.487 63 T N -1.385 112.672 114.554 -0.828 0.000 2.910 63 T HA 0.613 4.947 4.350 -0.027 0.000 0.287 63 T C -0.937 173.117 174.700 -1.076 0.000 1.050 63 T CA -0.803 60.787 62.100 -0.851 0.000 1.011 63 T CB 1.407 69.905 68.868 -0.618 0.000 1.195 63 T HN 0.250 nan 8.240 nan 0.000 0.540 64 Y N -0.631 119.424 120.300 -0.409 0.000 2.391 64 Y HA 0.605 5.140 4.550 -0.025 0.000 0.341 64 Y C -0.522 175.106 175.900 -0.454 0.000 0.965 64 Y CA -1.215 56.583 58.100 -0.504 0.000 1.067 64 Y CB 2.236 40.218 38.460 -0.797 0.000 1.199 64 Y HN 0.485 nan 8.280 nan 0.000 0.450 65 V N 4.305 124.089 119.914 -0.216 0.000 2.334 65 V HA 0.278 4.382 4.120 -0.027 0.000 0.281 65 V C -0.822 175.254 176.094 -0.031 0.000 1.016 65 V CA -1.146 61.125 62.300 -0.047 0.000 0.832 65 V CB 0.145 31.981 31.823 0.022 0.000 0.999 65 V HN 0.609 nan 8.190 nan 0.000 0.439 66 Y N 4.339 124.802 120.300 0.272 0.000 2.319 66 Y HA 0.562 5.095 4.550 -0.029 0.000 0.328 66 Y C 0.508 176.667 175.900 0.432 0.000 1.133 66 Y CA -0.108 58.173 58.100 0.301 0.000 1.265 66 Y CB 1.499 40.038 38.460 0.131 0.000 1.218 66 Y HN 0.566 nan 8.280 nan 0.000 0.508 67 V N -0.517 119.696 119.914 0.498 0.000 3.202 67 V HA 0.510 4.614 4.120 -0.027 0.000 0.306 67 V C -0.921 175.403 176.094 0.383 0.000 1.283 67 V CA -1.281 61.254 62.300 0.391 0.000 1.065 67 V CB 1.999 33.979 31.823 0.263 0.000 1.079 67 V HN 0.739 nan 8.190 nan 0.000 0.448 68 D N -0.254 120.313 120.400 0.279 0.000 2.383 68 D HA 0.186 4.810 4.640 -0.027 0.000 0.248 68 D C 0.587 176.902 176.300 0.024 0.000 1.170 68 D CA -0.099 54.038 54.000 0.228 0.000 0.977 68 D CB 2.240 43.128 40.800 0.147 0.000 1.120 68 D HN 0.829 nan 8.370 nan 0.000 0.481 69 E N -0.322 119.717 120.200 -0.268 0.000 2.106 69 E HA -0.118 4.216 4.350 -0.027 0.000 0.192 69 E C 2.005 178.387 176.600 -0.363 0.000 0.984 69 E CA 0.543 56.442 56.400 -0.836 0.000 0.806 69 E CB 0.209 29.124 29.700 -1.309 0.000 0.750 69 E HN 0.365 nan 8.360 nan 0.000 0.458 70 V N 0.642 120.455 119.914 -0.169 0.000 2.295 70 V HA -0.258 3.846 4.120 -0.027 0.000 0.246 70 V C 2.333 178.424 176.094 -0.005 0.000 1.049 70 V CA 2.191 64.449 62.300 -0.071 0.000 1.024 70 V CB -0.730 31.078 31.823 -0.025 0.000 0.648 70 V HN 0.354 nan 8.190 nan 0.000 0.447 71 T N 0.324 114.911 114.554 0.055 0.000 2.746 71 T HA -0.137 4.197 4.350 -0.027 0.000 0.267 71 T C 2.079 176.814 174.700 0.059 0.000 1.039 71 T CA 1.508 63.691 62.100 0.139 0.000 1.142 71 T CB -0.435 68.577 68.868 0.240 0.000 0.866 71 T HN 0.569 nan 8.240 nan 0.000 0.444 72 A N 1.185 124.007 122.820 0.004 0.000 1.883 72 A HA -0.229 4.075 4.320 -0.027 0.000 0.217 72 A C 2.266 179.826 177.584 -0.041 0.000 1.186 72 A CA 2.079 54.102 52.037 -0.023 0.000 0.624 72 A CB -0.793 18.165 19.000 -0.069 0.000 0.822 72 A HN 0.542 nan 8.150 nan 0.000 0.444 73 Q N -1.125 118.632 119.800 -0.071 0.000 2.046 73 Q HA -0.140 4.184 4.340 -0.027 0.000 0.200 73 Q C 2.041 178.033 176.000 -0.013 0.000 0.975 73 Q CA 1.573 57.345 55.803 -0.051 0.000 0.836 73 Q CB -0.253 28.444 28.738 -0.069 0.000 0.896 73 Q HN 0.578 nan 8.270 nan 0.000 0.428 74 L N -0.019 121.207 121.223 0.004 0.000 2.012 74 L HA -0.224 4.100 4.340 -0.027 0.000 0.210 74 L C 2.149 179.026 176.870 0.012 0.000 1.073 74 L CA 1.911 56.762 54.840 0.019 0.000 0.748 74 L CB -0.684 41.404 42.059 0.048 0.000 0.891 74 L HN 0.380 nan 8.230 nan 0.000 0.431 75 C N -0.287 119.018 119.300 0.008 0.000 2.500 75 C HA 0.086 4.530 4.460 -0.027 0.000 0.279 75 C C 2.782 177.795 174.990 0.038 0.000 1.288 75 C CA 0.331 59.355 59.018 0.011 0.000 1.710 75 C CB -1.773 25.967 27.740 0.001 0.000 2.052 75 C HN 0.758 nan 8.230 nan 0.000 0.488 76 G N 0.529 109.345 108.800 0.028 0.000 2.446 76 G HA2 -0.207 3.737 3.960 -0.027 0.000 0.217 76 G HA3 -0.207 3.737 3.960 -0.027 0.000 0.217 76 G C 1.519 176.447 174.900 0.046 0.000 1.168 76 G CA 0.687 45.810 45.100 0.037 0.000 0.771 76 G HN 0.521 nan 8.290 nan 0.000 0.551 77 L N -0.219 121.021 121.223 0.028 0.000 2.376 77 L HA 0.096 4.420 4.340 -0.027 0.000 0.219 77 L C 1.575 178.472 176.870 0.044 0.000 1.133 77 L CA 0.704 55.559 54.840 0.026 0.000 0.816 77 L CB 0.052 42.117 42.059 0.011 0.000 0.933 77 L HN 0.189 nan 8.230 nan 0.000 0.449 78 N N -0.942 117.793 118.700 0.058 0.000 2.170 78 N HA 0.151 4.875 4.740 -0.027 0.000 0.222 78 N C -0.287 175.295 175.510 0.120 0.000 1.218 78 N CA -0.222 52.869 53.050 0.069 0.000 0.889 78 N CB 0.547 39.061 38.487 0.046 0.000 1.083 78 N HN -0.080 nan 8.380 nan 0.000 0.520 79 R N 0.955 121.543 120.500 0.148 0.000 3.267 79 R HA -0.151 4.173 4.340 -0.027 0.000 0.254 79 R C -1.318 175.130 176.300 0.248 0.000 0.993 79 R CA 0.443 56.673 56.100 0.218 0.000 0.670 79 R CB -1.731 28.757 30.300 0.314 0.000 1.125 79 R HN 0.266 nan 8.270 nan 0.000 0.434 80 L N 0.903 122.216 121.223 0.151 0.000 2.341 80 L HA 0.663 4.987 4.340 -0.027 0.000 0.267 80 L C -0.518 176.391 176.870 0.064 0.000 1.009 80 L CA -1.285 53.624 54.840 0.115 0.000 0.819 80 L CB 1.762 43.836 42.059 0.025 0.000 1.323 80 L HN 0.013 nan 8.230 nan 0.000 0.425 81 L N 4.244 125.490 121.223 0.040 0.000 2.362 81 L HA 0.699 5.023 4.340 -0.027 0.000 0.275 81 L C -2.541 174.284 176.870 -0.075 0.000 0.998 81 L CA -1.529 53.284 54.840 -0.045 0.000 0.820 81 L CB 2.110 44.062 42.059 -0.178 0.000 1.270 81 L HN 0.243 nan 8.230 nan 0.000 0.415 82 P HA 0.320 nan 4.420 nan 0.000 0.284 82 P C -1.099 176.231 177.300 0.051 0.000 1.258 82 P CA -0.526 62.524 63.100 -0.082 0.000 0.824 82 P CB 1.368 33.058 31.700 -0.017 0.000 1.038 83 S N 1.095 116.868 115.700 0.122 0.000 2.585 83 S HA 0.204 4.658 4.470 -0.027 0.000 0.273 83 S C 0.619 175.315 174.600 0.161 0.000 1.339 83 S CA -0.352 57.944 58.200 0.159 0.000 1.028 83 S CB -0.269 63.053 63.200 0.203 0.000 0.906 83 S HN 0.589 nan 8.310 nan 0.000 0.528 84 N N -0.271 118.512 118.700 0.138 0.000 2.240 84 N HA 0.278 5.001 4.740 -0.027 0.000 0.240 84 N C -0.686 174.895 175.510 0.119 0.000 1.277 84 N CA -0.481 52.608 53.050 0.065 0.000 0.873 84 N CB 0.652 39.174 38.487 0.058 0.000 1.222 84 N HN 0.449 nan 8.380 nan 0.000 0.507 85 S N 0.270 116.057 115.700 0.144 0.000 2.565 85 S HA 0.598 5.051 4.470 -0.027 0.000 0.269 85 S C -2.972 171.667 174.600 0.065 0.000 1.153 85 S CA -1.071 57.223 58.200 0.157 0.000 0.835 85 S CB 1.486 64.873 63.200 0.311 0.000 1.122 85 S HN 0.011 nan 8.310 nan 0.000 0.462 86 P HA 0.311 nan 4.420 nan 0.000 0.274 86 P C -0.212 177.007 177.300 -0.134 0.000 1.260 86 P CA 0.785 63.821 63.100 -0.107 0.000 0.793 86 P CB 0.113 31.744 31.700 -0.115 0.000 1.048 87 A N -0.853 121.790 122.820 -0.294 0.000 2.822 87 A HA -0.217 4.087 4.320 -0.027 0.000 0.287 87 A C 0.553 178.100 177.584 -0.062 0.000 1.479 87 A CA 0.884 52.771 52.037 -0.250 0.000 0.779 87 A CB -2.978 15.990 19.000 -0.054 0.000 1.022 87 A HN 0.480 nan 8.150 nan 0.000 0.532 88 F N -4.258 115.741 119.950 0.081 0.000 3.093 88 F HA -0.202 4.309 4.527 -0.027 0.000 0.287 88 F C 1.239 177.086 175.800 0.079 0.000 0.882 88 F CA 0.752 58.803 58.000 0.085 0.000 1.063 88 F CB -1.757 37.295 39.000 0.086 0.000 1.097 88 F HN 1.120 nan 8.300 nan 0.000 0.604 89 G N 0.500 109.416 108.800 0.194 0.000 2.395 89 G HA2 0.549 4.493 3.960 -0.027 0.000 0.283 89 G HA3 0.549 4.493 3.960 -0.027 0.000 0.283 89 G C -0.311 174.672 174.900 0.139 0.000 1.178 89 G CA -0.196 45.017 45.100 0.188 0.000 0.837 89 G HN 0.114 nan 8.290 nan 0.000 0.518 90 T N 1.480 116.056 114.554 0.036 0.000 2.815 90 T HA 0.394 4.728 4.350 -0.027 0.000 0.289 90 T C -0.149 174.611 174.700 0.101 0.000 1.000 90 T CA -0.310 61.828 62.100 0.064 0.000 0.958 90 T CB 1.577 70.446 68.868 0.001 0.000 0.944 90 T HN 0.297 nan 8.240 nan 0.000 0.442 91 V N 3.111 123.142 119.914 0.195 0.000 2.407 91 V HA 0.783 4.887 4.120 -0.027 0.000 0.278 91 V C 0.295 176.566 176.094 0.295 0.000 1.037 91 V CA -0.603 61.833 62.300 0.228 0.000 0.900 91 V CB 1.043 33.020 31.823 0.257 0.000 0.983 91 V HN 1.067 nan 8.190 nan 0.000 0.459 92 A N 3.686 126.663 122.820 0.262 0.000 2.384 92 A HA 0.916 5.220 4.320 -0.027 0.000 0.312 92 A C -0.277 177.267 177.584 -0.066 0.000 1.113 92 A CA -0.585 51.487 52.037 0.058 0.000 0.779 92 A CB 2.188 21.112 19.000 -0.127 0.000 1.307 92 A HN 0.698 nan 8.150 nan 0.000 0.436 93 T N -0.650 113.720 114.554 -0.307 0.000 2.906 93 T HA 0.542 4.876 4.350 -0.027 0.000 0.295 93 T C 0.832 175.365 174.700 -0.277 0.000 1.061 93 T CA 0.339 62.073 62.100 -0.610 0.000 1.000 93 T CB 1.510 69.381 68.868 -1.662 0.000 1.103 93 T HN 1.408 nan 8.240 nan 0.000 0.486 94 A N 3.714 126.436 122.820 -0.164 0.000 2.119 94 A HA 0.272 4.576 4.320 -0.027 0.000 0.217 94 A C 1.239 178.835 177.584 0.020 0.000 1.153 94 A CA 0.519 52.563 52.037 0.012 0.000 0.692 94 A CB -0.635 18.446 19.000 0.135 0.000 0.799 94 A HN 0.797 nan 8.150 nan 0.000 0.458 95 M N 2.275 121.734 119.600 -0.236 0.000 2.356 95 M HA 0.117 4.581 4.480 -0.027 0.000 0.348 95 M C -2.176 173.794 176.300 -0.549 0.000 1.595 95 M CA -1.169 53.817 55.300 -0.523 0.000 1.095 95 M CB 0.344 32.623 32.600 -0.535 0.000 1.963 95 M HN 0.107 nan 8.290 nan 0.000 0.459 96 P HA 0.228 nan 4.420 nan 0.000 0.276 96 P C -2.419 174.048 177.300 -1.388 0.000 1.252 96 P CA -1.393 60.776 63.100 -1.551 0.000 0.802 96 P CB -0.085 30.407 31.700 -2.014 0.000 1.035 97 P HA -0.078 nan 4.420 nan 0.000 0.225 97 P C 0.702 177.765 177.300 -0.394 0.000 1.148 97 P CA 1.370 64.068 63.100 -0.669 0.000 0.779 97 P CB -0.466 30.817 31.700 -0.695 0.000 0.780 98 W N -2.413 118.707 121.300 -0.300 0.000 3.278 98 W HA 0.395 5.036 4.660 -0.032 0.000 0.308 98 W C 1.227 177.631 176.519 -0.191 0.000 1.253 98 W CA -0.393 56.831 57.345 -0.202 0.000 1.759 98 W CB -1.288 28.079 29.460 -0.154 0.000 1.093 98 W HN -0.211 nan 8.180 nan 0.000 0.648 99 L N 1.277 122.223 121.223 -0.462 0.000 2.056 99 L HA 0.236 4.560 4.340 -0.027 0.000 0.207 99 L C 0.652 177.400 176.870 -0.203 0.000 1.078 99 L CA 1.769 56.404 54.840 -0.342 0.000 0.749 99 L CB -0.248 41.464 42.059 -0.578 0.000 0.901 99 L HN 0.040 nan 8.230 nan 0.000 0.433 100 L N -1.138 119.945 121.223 -0.234 0.000 2.350 100 L HA 0.322 4.646 4.340 -0.027 0.000 0.260 100 L C -0.532 176.245 176.870 -0.154 0.000 1.015 100 L CA -1.008 53.729 54.840 -0.171 0.000 0.821 100 L CB 1.470 43.413 42.059 -0.195 0.000 1.370 100 L HN -0.102 nan 8.230 nan 0.000 0.416 101 D N 1.541 121.878 120.400 -0.105 0.000 2.423 101 D HA 0.043 4.667 4.640 -0.027 0.000 0.238 101 D C -1.843 174.383 176.300 -0.125 0.000 1.142 101 D CA -1.125 52.824 54.000 -0.084 0.000 0.884 101 D CB 1.995 42.768 40.800 -0.046 0.000 1.199 101 D HN 0.222 nan 8.370 nan 0.000 0.438 102 P HA -0.147 nan 4.420 nan 0.000 0.217 102 P C 1.079 178.320 177.300 -0.098 0.000 1.148 102 P CA 1.360 64.376 63.100 -0.140 0.000 0.828 102 P CB 0.206 31.850 31.700 -0.094 0.000 0.783 103 Q N -0.419 119.350 119.800 -0.052 0.000 2.079 103 Q HA -0.175 4.149 4.340 -0.027 0.000 0.200 103 Q C 2.071 178.027 176.000 -0.074 0.000 0.974 103 Q CA 1.281 57.059 55.803 -0.042 0.000 0.840 103 Q CB -0.423 28.305 28.738 -0.017 0.000 0.898 103 Q HN 0.450 nan 8.270 nan 0.000 0.430 104 E N 0.470 120.617 120.200 -0.088 0.000 2.047 104 E HA -0.197 4.137 4.350 -0.027 0.000 0.191 104 E C 1.908 178.425 176.600 -0.138 0.000 0.987 104 E CA 1.108 57.448 56.400 -0.099 0.000 0.799 104 E CB -0.101 29.543 29.700 -0.093 0.000 0.752 104 E HN 0.177 nan 8.360 nan 0.000 0.449 105 M N 1.619 121.104 119.600 -0.192 0.000 2.149 105 M HA -0.179 4.285 4.480 -0.027 0.000 0.261 105 M C 1.684 177.830 176.300 -0.256 0.000 1.064 105 M CA 1.646 56.786 55.300 -0.267 0.000 1.102 105 M CB -0.389 31.937 32.600 -0.456 0.000 1.369 105 M HN -0.060 nan 8.290 nan 0.000 0.408 106 N N -0.023 118.551 118.700 -0.210 0.000 2.166 106 N HA -0.073 4.651 4.740 -0.027 0.000 0.186 106 N C 1.601 177.009 175.510 -0.169 0.000 1.019 106 N CA 1.810 54.752 53.050 -0.180 0.000 0.856 106 N CB -0.274 38.165 38.487 -0.081 0.000 0.993 106 N HN 0.473 nan 8.380 nan 0.000 0.426 107 A N 0.468 123.206 122.820 -0.137 0.000 1.902 107 A HA -0.089 4.215 4.320 -0.027 0.000 0.217 107 A C 2.247 179.737 177.584 -0.156 0.000 1.181 107 A CA 1.216 53.177 52.037 -0.127 0.000 0.623 107 A CB -0.740 18.203 19.000 -0.095 0.000 0.818 107 A HN 0.407 nan 8.150 nan 0.000 0.443 108 I N -0.554 119.914 120.570 -0.170 0.000 2.252 108 I HA -0.224 3.930 4.170 -0.027 0.000 0.245 108 I C 2.331 178.273 176.117 -0.292 0.000 1.102 108 I CA 0.945 62.113 61.300 -0.220 0.000 1.385 108 I CB -0.345 37.556 38.000 -0.165 0.000 1.064 108 I HN 0.276 nan 8.210 nan 0.000 0.414 109 L N 0.119 121.189 121.223 -0.255 0.000 2.083 109 L HA -0.245 4.079 4.340 -0.027 0.000 0.209 109 L C 2.667 179.448 176.870 -0.148 0.000 1.083 109 L CA 1.449 56.125 54.840 -0.274 0.000 0.752 109 L CB -0.575 41.082 42.059 -0.670 0.000 0.899 109 L HN 0.310 nan 8.230 nan 0.000 0.433 110 Q N -0.705 118.964 119.800 -0.218 0.000 2.124 110 Q HA -0.277 4.047 4.340 -0.027 0.000 0.202 110 Q C 2.215 178.150 176.000 -0.109 0.000 0.977 110 Q CA 1.443 57.029 55.803 -0.361 0.000 0.850 110 Q CB -0.064 28.403 28.738 -0.451 0.000 0.901 110 Q HN 0.340 nan 8.270 nan 0.000 0.429 111 Q N -0.275 119.458 119.800 -0.111 0.000 2.297 111 Q HA -0.003 4.321 4.340 -0.027 0.000 0.204 111 Q C 1.579 177.539 176.000 -0.066 0.000 0.962 111 Q CA 1.130 56.890 55.803 -0.073 0.000 0.879 111 Q CB 0.238 28.901 28.738 -0.124 0.000 0.947 111 Q HN 0.140 nan 8.270 nan 0.000 0.462 112 S N -1.571 114.063 115.700 -0.110 0.000 2.486 112 S HA 0.152 4.606 4.470 -0.027 0.000 0.220 112 S C 0.127 174.837 174.600 0.183 0.000 1.011 112 S CA 0.036 58.182 58.200 -0.089 0.000 0.921 112 S CB 0.445 63.410 63.200 -0.391 0.000 0.785 112 S HN 0.304 nan 8.310 nan 0.000 0.517 113 C N 1.398 120.846 119.300 0.248 0.000 2.547 113 C HA 0.782 5.226 4.460 -0.027 0.000 0.313 113 C C 1.095 176.302 174.990 0.361 0.000 1.191 113 C CA -1.488 57.754 59.018 0.373 0.000 1.474 113 C CB 0.767 28.796 27.740 0.482 0.000 2.081 113 C HN 0.471 nan 8.230 nan 0.000 0.476 114 G N 1.298 110.230 108.800 0.219 0.000 2.535 114 G HA2 0.510 4.454 3.960 -0.027 0.000 0.282 114 G HA3 0.510 4.454 3.960 -0.027 0.000 0.282 114 G C -0.833 174.080 174.900 0.023 0.000 1.350 114 G CA -0.211 44.930 45.100 0.068 0.000 1.039 114 G HN 0.788 nan 8.290 nan 0.000 0.509 115 Q N -1.347 118.373 119.800 -0.133 0.000 2.226 115 Q HA 0.527 4.851 4.340 -0.027 0.000 0.256 115 Q C 0.513 176.465 176.000 -0.079 0.000 0.962 115 Q CA -0.096 55.634 55.803 -0.121 0.000 0.887 115 Q CB 1.936 30.535 28.738 -0.232 0.000 1.282 115 Q HN 1.023 nan 8.270 nan 0.000 0.449 116 G N 0.650 109.419 108.800 -0.052 0.000 2.336 116 G HA2 -0.162 3.782 3.960 -0.027 0.000 0.194 116 G HA3 -0.162 3.782 3.960 -0.027 0.000 0.194 116 G C 0.371 175.251 174.900 -0.034 0.000 0.999 116 G CA -0.404 44.663 45.100 -0.055 0.000 0.669 116 G HN 0.837 nan 8.290 nan 0.000 0.482 117 G N -0.646 108.153 108.800 -0.002 0.000 2.563 117 G HA2 0.487 4.431 3.960 -0.027 0.000 0.283 117 G HA3 0.487 4.431 3.960 -0.027 0.000 0.283 117 G C 0.725 175.683 174.900 0.096 0.000 1.309 117 G CA 0.156 45.290 45.100 0.057 0.000 1.022 117 G HN 0.384 nan 8.290 nan 0.000 0.501 118 F N -0.448 119.516 119.950 0.024 0.000 2.102 118 F HA 0.032 4.543 4.527 -0.028 0.000 0.298 118 F C 1.355 177.155 175.800 0.000 0.000 1.105 118 F CA 1.038 59.054 58.000 0.028 0.000 1.239 118 F CB 0.149 39.179 39.000 0.049 0.000 0.991 118 F HN 0.052 nan 8.300 nan 0.000 0.474 119 V N 1.538 121.546 119.914 0.158 0.000 2.481 119 V HA 0.216 4.320 4.120 -0.027 0.000 0.286 119 V C -0.641 175.345 176.094 -0.180 0.000 1.042 119 V CA -0.627 61.649 62.300 -0.039 0.000 0.928 119 V CB 1.286 33.068 31.823 -0.069 0.000 0.986 119 V HN 0.257 nan 8.190 nan 0.000 0.462 120 N N 3.161 121.775 118.700 -0.144 0.000 2.576 120 N HA 0.297 5.021 4.740 -0.027 0.000 0.269 120 N C -0.006 175.515 175.510 0.018 0.000 1.058 120 N CA -0.484 52.537 53.050 -0.048 0.000 0.860 120 N CB 0.929 39.469 38.487 0.089 0.000 1.249 120 N HN 0.542 nan 8.380 nan 0.000 0.525 121 Y N 1.258 121.658 120.300 0.168 0.000 2.574 121 Y HA -0.022 4.511 4.550 -0.030 0.000 0.294 121 Y C 1.751 177.612 175.900 -0.066 0.000 1.142 121 Y CA 0.519 58.650 58.100 0.052 0.000 1.314 121 Y CB 0.144 38.596 38.460 -0.014 0.000 0.991 121 Y HN 0.610 nan 8.280 nan 0.000 0.555 122 H N -1.265 117.843 119.070 0.064 0.000 2.546 122 H HA -0.079 4.461 4.556 -0.026 0.000 0.277 122 H C 1.184 176.433 175.328 -0.131 0.000 1.004 122 H CA 0.899 56.912 56.048 -0.057 0.000 1.231 122 H CB 0.107 29.790 29.762 -0.132 0.000 1.382 122 H HN 0.566 nan 8.280 nan 0.000 0.580 123 H N 0.161 119.317 119.070 0.143 0.000 2.547 123 H HA 0.137 4.677 4.556 -0.028 0.000 0.272 123 H C 1.392 176.769 175.328 0.081 0.000 0.989 123 H CA 0.915 57.018 56.048 0.092 0.000 1.214 123 H CB 0.593 30.396 29.762 0.068 0.000 1.389 123 H HN 0.504 nan 8.280 nan 0.000 0.577 124 G N 0.047 108.951 108.800 0.173 0.000 2.384 124 G HA2 -0.162 3.782 3.960 -0.027 0.000 0.668 124 G HA3 -0.162 3.782 3.960 -0.027 0.000 0.668 124 G C -2.130 172.853 174.900 0.138 0.000 1.280 124 G CA -0.514 44.657 45.100 0.120 0.000 0.992 124 G HN -0.090 nan 8.290 nan 0.000 0.512 125 P HA -0.031 nan 4.420 nan 0.000 0.225 125 P C 2.099 179.498 177.300 0.165 0.000 1.148 125 P CA 2.157 65.319 63.100 0.104 0.000 0.779 125 P CB -0.033 31.710 31.700 0.071 0.000 0.780 126 S N -0.915 114.890 115.700 0.175 0.000 2.442 126 S HA -0.163 4.291 4.470 -0.027 0.000 0.236 126 S C 1.818 176.567 174.600 0.248 0.000 1.007 126 S CA 1.832 60.158 58.200 0.210 0.000 0.965 126 S CB -2.037 61.258 63.200 0.158 0.000 0.773 126 S HN 0.319 nan 8.310 nan 0.000 0.504 127 T N 0.450 115.157 114.554 0.254 0.000 3.118 127 T HA 0.048 4.382 4.350 -0.027 0.000 0.260 127 T C 1.030 175.988 174.700 0.431 0.000 1.139 127 T CA 0.751 63.036 62.100 0.309 0.000 1.085 127 T CB -0.621 68.441 68.868 0.325 0.000 0.934 127 T HN 0.759 nan 8.240 nan 0.000 0.518 128 N N -0.134 118.780 118.700 0.357 0.000 2.305 128 N HA 0.189 4.912 4.740 -0.027 0.000 0.248 128 N C 1.468 177.118 175.510 0.233 0.000 1.290 128 N CA -0.002 53.250 53.050 0.337 0.000 0.873 128 N CB 0.081 38.640 38.487 0.119 0.000 1.261 128 N HN 0.352 nan 8.380 nan 0.000 0.504 129 G N -0.125 108.836 108.800 0.269 0.000 2.534 129 G HA2 0.077 4.021 3.960 -0.027 0.000 0.217 129 G HA3 0.077 4.021 3.960 -0.027 0.000 0.217 129 G C -0.112 174.671 174.900 -0.195 0.000 1.128 129 G CA 0.596 45.725 45.100 0.048 0.000 0.784 129 G HN 0.227 nan 8.290 nan 0.000 0.542 130 F N -1.100 118.942 119.950 0.154 0.000 2.679 130 F HA 0.736 5.239 4.527 -0.040 0.000 0.341 130 F C -0.434 175.518 175.800 0.252 0.000 1.095 130 F CA -1.782 56.299 58.000 0.134 0.000 1.004 130 F CB 1.760 40.788 39.000 0.046 0.000 1.388 130 F HN 0.036 nan 8.300 nan 0.000 0.505 131 F N -0.595 119.487 119.950 0.221 0.000 2.645 131 F HA 0.806 5.315 4.527 -0.030 0.000 0.310 131 F C -2.291 173.538 175.800 0.048 0.000 1.102 131 F CA -1.486 56.525 58.000 0.018 0.000 0.952 131 F CB 1.134 40.004 39.000 -0.217 0.000 1.326 131 F HN 0.216 nan 8.300 nan 0.000 0.456 132 L N 2.846 124.171 121.223 0.169 0.000 2.313 132 L HA 0.803 5.127 4.340 -0.027 0.000 0.283 132 L C -0.158 176.826 176.870 0.190 0.000 1.013 132 L CA -1.191 53.714 54.840 0.109 0.000 0.816 132 L CB 1.709 43.789 42.059 0.034 0.000 1.236 132 L HN 0.967 nan 8.230 nan 0.000 0.419 133 A N 5.601 128.549 122.820 0.213 0.000 2.274 133 A HA 0.813 5.117 4.320 -0.027 0.000 0.309 133 A C -0.421 177.027 177.584 -0.227 0.000 1.226 133 A CA -0.408 51.601 52.037 -0.047 0.000 0.853 133 A CB 0.446 19.529 19.000 0.138 0.000 1.146 133 A HN 0.740 nan 8.150 nan 0.000 0.518 134 I N -0.476 119.845 120.570 -0.415 0.000 2.934 134 I HA 0.705 4.859 4.170 -0.027 0.000 0.306 134 I C -1.196 174.601 176.117 -0.533 0.000 1.110 134 I CA -1.209 59.845 61.300 -0.409 0.000 1.019 134 I CB 1.978 39.799 38.000 -0.297 0.000 1.227 134 I HN 0.415 nan 8.210 nan 0.000 0.434 135 L N 3.860 124.758 121.223 -0.543 0.000 2.295 135 L HA 0.521 4.845 4.340 -0.027 0.000 0.285 135 L C -0.123 176.498 176.870 -0.415 0.000 1.035 135 L CA -0.479 54.060 54.840 -0.501 0.000 0.806 135 L CB 1.599 43.359 42.059 -0.498 0.000 1.214 135 L HN 0.576 nan 8.230 nan 0.000 0.426 136 M N 2.113 121.402 119.600 -0.518 0.000 2.235 136 M HA 0.218 4.682 4.480 -0.027 0.000 0.351 136 M C 0.647 176.828 176.300 -0.198 0.000 1.178 136 M CA -0.110 54.829 55.300 -0.601 0.000 1.143 136 M CB 1.533 33.537 32.600 -0.994 0.000 1.530 136 M HN 0.738 nan 8.290 nan 0.000 0.461 137 S N 1.694 117.469 115.700 0.125 0.000 2.641 137 S HA 0.078 4.532 4.470 -0.027 0.000 0.261 137 S C 0.907 175.472 174.600 -0.058 0.000 1.257 137 S CA -0.659 57.568 58.200 0.045 0.000 0.983 137 S CB 0.685 64.009 63.200 0.206 0.000 0.990 137 S HN 0.802 nan 8.310 nan 0.000 0.572 138 Q N 0.190 119.758 119.800 -0.387 0.000 2.436 138 Q HA 0.014 4.338 4.340 -0.027 0.000 0.209 138 Q C 1.437 177.330 176.000 -0.179 0.000 0.965 138 Q CA 1.125 56.727 55.803 -0.336 0.000 0.910 138 Q CB -0.714 27.655 28.738 -0.614 0.000 0.980 138 Q HN 0.814 nan 8.270 nan 0.000 0.491 139 L N -0.127 120.987 121.223 -0.182 0.000 2.554 139 L HA 0.199 4.523 4.340 -0.027 0.000 0.226 139 L C 0.194 176.935 176.870 -0.216 0.000 1.137 139 L CA -0.164 54.516 54.840 -0.267 0.000 0.863 139 L CB -0.162 41.602 42.059 -0.492 0.000 0.985 139 L HN -0.027 nan 8.230 nan 0.000 0.451 140 F N 1.661 121.540 119.950 -0.119 0.000 2.438 140 F HA 0.307 4.817 4.527 -0.027 0.000 0.356 140 F C 0.559 176.377 175.800 0.031 0.000 1.099 140 F CA -0.733 57.239 58.000 -0.047 0.000 1.185 140 F CB 0.638 39.587 39.000 -0.085 0.000 1.115 140 F HN -0.134 nan 8.300 nan 0.000 0.526 141 I N 0.808 121.502 120.570 0.207 0.000 2.562 141 I HA 0.610 4.764 4.170 -0.027 0.000 0.301 141 I C -0.253 175.990 176.117 0.210 0.000 1.003 141 I CA -1.289 60.119 61.300 0.181 0.000 1.127 141 I CB 1.724 39.778 38.000 0.090 0.000 1.304 141 I HN 0.466 nan 8.210 nan 0.000 0.446 142 R N 4.618 125.198 120.500 0.133 0.000 2.401 142 R HA 0.346 4.670 4.340 -0.027 0.000 0.299 142 R C 0.644 176.895 176.300 -0.081 0.000 1.064 142 R CA 0.121 56.127 56.100 -0.157 0.000 1.000 142 R CB 0.658 30.839 30.300 -0.199 0.000 0.973 142 R HN 0.940 nan 8.270 nan 0.000 0.438 143 I N -0.172 120.338 120.570 -0.099 0.000 4.139 143 I HA 0.379 4.533 4.170 -0.027 0.000 0.320 143 I C 0.496 176.615 176.117 0.003 0.000 1.290 143 I CA -0.254 61.045 61.300 -0.002 0.000 1.253 143 I CB 0.358 38.371 38.000 0.022 0.000 1.122 143 I HN 0.442 nan 8.210 nan 0.000 0.421 144 R N 0.044 120.537 120.500 -0.011 0.000 2.728 144 R HA 0.486 4.810 4.340 -0.027 0.000 0.274 144 R C -1.574 174.763 176.300 0.062 0.000 1.032 144 R CA -0.432 55.677 56.100 0.014 0.000 0.866 144 R CB 2.148 32.429 30.300 -0.031 0.000 1.263 144 R HN 0.042 nan 8.270 nan 0.000 0.475 145 T N 1.403 115.997 114.554 0.067 0.000 2.841 145 T HA 0.354 4.688 4.350 -0.027 0.000 0.285 145 T C -1.523 173.258 174.700 0.135 0.000 0.991 145 T CA -0.788 61.379 62.100 0.112 0.000 0.966 145 T CB 1.359 70.249 68.868 0.037 0.000 0.962 145 T HN 0.344 nan 8.240 nan 0.000 0.438 146 D N 1.791 122.340 120.400 0.248 0.000 2.198 146 D HA 0.534 5.158 4.640 -0.027 0.000 0.247 146 D C -0.520 175.912 176.300 0.220 0.000 1.010 146 D CA -0.398 53.728 54.000 0.210 0.000 0.880 146 D CB 2.069 43.041 40.800 0.286 0.000 1.209 146 D HN 0.187 nan 8.370 nan 0.000 0.451 147 V N 3.181 123.185 119.914 0.149 0.000 2.384 147 V HA 0.396 4.500 4.120 -0.027 0.000 0.287 147 V C -0.213 175.972 176.094 0.151 0.000 1.020 147 V CA -0.657 61.726 62.300 0.137 0.000 0.850 147 V CB 1.437 33.298 31.823 0.063 0.000 0.987 147 V HN 0.378 nan 8.190 nan 0.000 0.436 148 I N 4.993 125.701 120.570 0.229 0.000 2.498 148 I HA 0.508 4.662 4.170 -0.027 0.000 0.290 148 I C 0.706 176.922 176.117 0.166 0.000 1.032 148 I CA -0.708 60.691 61.300 0.164 0.000 1.073 148 I CB 1.880 39.945 38.000 0.109 0.000 1.251 148 I HN 0.694 nan 8.210 nan 0.000 0.426 149 R N 3.748 124.304 120.500 0.093 0.000 3.405 149 R HA -0.244 4.080 4.340 -0.027 0.000 0.258 149 R C 1.012 177.356 176.300 0.072 0.000 1.030 149 R CA 0.684 56.829 56.100 0.076 0.000 0.691 149 R CB -1.749 28.600 30.300 0.081 0.000 1.093 149 R HN 1.176 nan 8.270 nan 0.000 0.448 150 G N -1.130 107.705 108.800 0.060 0.000 2.162 150 G HA2 -0.323 3.621 3.960 -0.027 0.000 0.260 150 G HA3 -0.323 3.621 3.960 -0.027 0.000 0.260 150 G C -0.059 174.848 174.900 0.011 0.000 0.976 150 G CA 0.576 45.695 45.100 0.032 0.000 0.655 150 G HN 0.374 nan 8.290 nan 0.000 0.533 151 Q N 0.037 119.850 119.800 0.022 0.000 2.342 151 Q HA 0.597 4.921 4.340 -0.027 0.000 0.267 151 Q C 0.368 176.237 176.000 -0.219 0.000 1.038 151 Q CA -0.046 55.690 55.803 -0.111 0.000 0.832 151 Q CB 1.940 30.598 28.738 -0.133 0.000 1.323 151 Q HN 0.487 nan 8.270 nan 0.000 0.448 152 G N 1.323 109.928 108.800 -0.325 0.000 2.372 152 G HA2 0.494 4.438 3.960 -0.027 0.000 0.283 152 G HA3 0.494 4.438 3.960 -0.027 0.000 0.283 152 G C -1.225 173.346 174.900 -0.548 0.000 1.177 152 G CA -0.090 44.855 45.100 -0.259 0.000 0.842 152 G HN 0.402 nan 8.290 nan 0.000 0.503 153 Y N 0.500 120.815 120.300 0.025 0.000 2.338 153 Y HA 0.493 5.029 4.550 -0.024 0.000 0.333 153 Y C 0.871 176.772 175.900 0.001 0.000 0.968 153 Y CA -0.704 57.393 58.100 -0.005 0.000 1.123 153 Y CB 2.185 40.624 38.460 -0.034 0.000 1.165 153 Y HN 0.765 nan 8.280 nan 0.000 0.452 154 G N 1.571 110.410 108.800 0.066 0.000 2.467 154 G HA2 0.286 4.230 3.960 -0.027 0.000 0.257 154 G HA3 0.286 4.230 3.960 -0.027 0.000 0.257 154 G C -1.490 173.259 174.900 -0.252 0.000 1.227 154 G CA -0.326 44.709 45.100 -0.108 0.000 0.835 154 G HN 0.602 nan 8.290 nan 0.000 0.556 155 W N -0.013 121.072 121.300 -0.359 0.000 2.666 155 W HA 0.644 5.286 4.660 -0.029 0.000 0.334 155 W C -1.048 175.185 176.519 -0.478 0.000 1.051 155 W CA -0.409 56.800 57.345 -0.226 0.000 1.224 155 W CB 1.764 31.153 29.460 -0.117 0.000 1.405 155 W HN 0.416 nan 8.180 nan 0.000 0.513 156 Y N 1.236 121.631 120.300 0.158 0.000 2.512 156 Y HA 0.763 5.296 4.550 -0.028 0.000 0.348 156 Y C 0.012 175.976 175.900 0.107 0.000 0.990 156 Y CA -1.666 56.509 58.100 0.124 0.000 1.033 156 Y CB 2.060 40.591 38.460 0.119 0.000 1.259 156 Y HN 0.434 nan 8.280 nan 0.000 0.461 157 A N 2.479 125.391 122.820 0.154 0.000 2.398 157 A HA 0.732 5.036 4.320 -0.027 0.000 0.301 157 A C -1.261 176.188 177.584 -0.225 0.000 1.041 157 A CA -0.935 51.033 52.037 -0.115 0.000 0.711 157 A CB 1.479 20.133 19.000 -0.576 0.000 1.240 157 A HN 0.789 nan 8.150 nan 0.000 0.420 158 R N 2.621 122.768 120.500 -0.588 0.000 2.207 158 R HA 0.410 4.734 4.340 -0.027 0.000 0.334 158 R C -0.185 175.945 176.300 -0.283 0.000 1.013 158 R CA -0.148 55.491 56.100 -0.770 0.000 0.858 158 R CB 0.220 29.668 30.300 -1.419 0.000 1.094 158 R HN 0.931 nan 8.270 nan 0.000 0.457 159 Q N 1.732 121.447 119.800 -0.141 0.000 1.113 159 Q HA -0.268 4.056 4.340 -0.027 0.000 0.352 159 Q C 0.745 176.858 176.000 0.188 0.000 1.021 159 Q CA 1.880 57.716 55.803 0.055 0.000 0.584 159 Q CB -1.525 27.286 28.738 0.122 0.000 4.825 159 Q HN 1.090 nan 8.270 nan 0.000 0.491 160 G N 0.835 109.765 108.800 0.216 0.000 2.148 160 G HA2 -0.364 3.580 3.960 -0.027 0.000 0.254 160 G HA3 -0.364 3.580 3.960 -0.027 0.000 0.254 160 G C 0.239 175.200 174.900 0.101 0.000 0.981 160 G CA 0.957 46.197 45.100 0.234 0.000 0.670 160 G HN 0.841 nan 8.290 nan 0.000 0.528 161 N N -2.221 116.542 118.700 0.105 0.000 2.741 161 N HA -0.193 4.531 4.740 -0.027 0.000 0.251 161 N C 0.308 175.788 175.510 -0.051 0.000 1.112 161 N CA 1.569 54.627 53.050 0.014 0.000 0.750 161 N CB -1.626 36.832 38.487 -0.048 0.000 1.119 161 N HN 0.693 nan 8.380 nan 0.000 0.561 162 Y N -0.184 120.133 120.300 0.028 0.000 2.357 162 Y HA 0.294 4.828 4.550 -0.027 0.000 0.340 162 Y C 1.367 177.282 175.900 0.024 0.000 1.260 162 Y CA -0.153 57.963 58.100 0.028 0.000 1.425 162 Y CB 0.754 39.238 38.460 0.040 0.000 1.326 162 Y HN -0.192 nan 8.280 nan 0.000 0.580 163 V N 1.807 121.832 119.914 0.185 0.000 2.547 163 V HA 0.173 4.277 4.120 -0.027 0.000 0.299 163 V C -0.115 176.046 176.094 0.112 0.000 1.040 163 V CA -1.332 61.035 62.300 0.112 0.000 0.913 163 V CB 1.534 33.395 31.823 0.064 0.000 0.992 163 V HN 0.710 nan 8.190 nan 0.000 0.449 164 E N 2.604 122.853 120.200 0.081 0.000 2.392 164 E HA 0.071 4.405 4.350 -0.027 0.000 0.264 164 E C 0.209 176.836 176.600 0.044 0.000 1.024 164 E CA -0.237 56.201 56.400 0.062 0.000 0.903 164 E CB 0.641 30.374 29.700 0.055 0.000 0.963 164 E HN 0.742 nan 8.360 nan 0.000 0.432 165 E N 2.314 122.531 120.200 0.028 0.000 2.568 165 E HA 0.073 4.407 4.350 -0.027 0.000 0.262 165 E C 0.260 176.871 176.600 0.017 0.000 0.961 165 E CA 0.964 57.372 56.400 0.014 0.000 0.945 165 E CB 0.172 29.868 29.700 -0.008 0.000 0.924 165 E HN 0.778 nan 8.360 nan 0.000 0.467 181 T N 0.680 115.279 114.554 0.074 0.000 3.040 181 T HA 0.407 4.741 4.350 -0.027 0.000 0.266 181 T C 0.615 175.344 174.700 0.048 0.000 1.005 181 T CA -0.301 61.824 62.100 0.042 0.000 0.906 181 T CB 0.056 68.949 68.868 0.042 0.000 1.082 181 T HN 0.267 nan 8.240 nan 0.000 0.531 182 R N 1.680 122.249 120.500 0.115 0.000 2.582 182 R HA 0.412 4.736 4.340 -0.027 0.000 0.271 182 R C 0.044 176.364 176.300 0.034 0.000 1.078 182 R CA -0.341 55.858 56.100 0.164 0.000 1.127 182 R CB 0.641 31.142 30.300 0.335 0.000 1.038 182 R HN 0.386 nan 8.270 nan 0.000 0.500 183 E N 3.231 123.467 120.200 0.060 0.000 2.146 183 E HA 0.253 4.587 4.350 -0.027 0.000 0.282 183 E C -1.329 175.320 176.600 0.081 0.000 0.989 183 E CA -0.396 55.972 56.400 -0.053 0.000 0.799 183 E CB 0.525 30.219 29.700 -0.010 0.000 1.088 183 E HN 0.374 nan 8.360 nan 0.000 0.397 184 F N 0.314 120.270 119.950 0.009 0.000 2.741 184 F HA 0.348 4.859 4.527 -0.027 0.000 0.313 184 F C -1.019 174.781 175.800 -0.000 0.000 1.153 184 F CA -1.248 56.756 58.000 0.007 0.000 0.931 184 F CB 0.689 39.696 39.000 0.012 0.000 1.335 184 F HN 0.201 nan 8.300 nan 0.000 0.460 185 Q N 1.562 121.540 119.800 0.297 0.000 2.314 185 Q HA 0.594 4.918 4.340 -0.027 0.000 0.258 185 Q C -1.263 174.830 176.000 0.154 0.000 0.954 185 Q CA -0.251 55.644 55.803 0.153 0.000 0.890 185 Q CB 1.567 30.411 28.738 0.178 0.000 1.210 185 Q HN 0.638 nan 8.270 nan 0.000 0.410 186 L N 2.085 123.267 121.223 -0.069 0.000 2.427 186 L HA 0.504 4.828 4.340 -0.027 0.000 0.264 186 L C -0.708 175.812 176.870 -0.583 0.000 0.989 186 L CA -0.316 54.364 54.840 -0.267 0.000 0.865 186 L CB 1.645 43.494 42.059 -0.350 0.000 1.209 186 L HN 0.578 nan 8.230 nan 0.000 0.430 187 S N 0.496 115.969 115.700 -0.378 0.000 2.587 187 S HA 0.270 4.724 4.470 -0.027 0.000 0.269 187 S C -0.367 174.372 174.600 0.231 0.000 1.154 187 S CA -0.607 57.490 58.200 -0.173 0.000 0.824 187 S CB 1.616 64.789 63.200 -0.046 0.000 1.118 187 S HN 0.622 nan 8.310 nan 0.000 0.462 188 D N 1.086 121.697 120.400 0.353 0.000 2.347 188 D HA 0.197 4.821 4.640 -0.027 0.000 0.215 188 D C -0.110 176.251 176.300 0.102 0.000 0.976 188 D CA 0.881 55.076 54.000 0.326 0.000 0.884 188 D CB 0.175 41.206 40.800 0.386 0.000 0.915 188 D HN 0.314 nan 8.370 nan 0.000 0.526 189 L N 1.568 122.805 121.223 0.022 0.000 2.441 189 L HA 0.415 4.739 4.340 -0.027 0.000 0.270 189 L C -0.381 176.497 176.870 0.013 0.000 0.973 189 L CA -0.720 54.058 54.840 -0.103 0.000 0.842 189 L CB 2.275 44.193 42.059 -0.235 0.000 1.239 189 L HN -0.167 nan 8.230 nan 0.000 0.406 190 I N -1.628 118.976 120.570 0.057 0.000 2.648 190 I HA 0.500 4.654 4.170 -0.027 0.000 0.304 190 I C -0.196 176.070 176.117 0.248 0.000 1.009 190 I CA -0.893 60.500 61.300 0.156 0.000 1.114 190 I CB 1.681 39.794 38.000 0.187 0.000 1.293 190 I HN 0.513 nan 8.210 nan 0.000 0.449 191 H N 4.321 123.514 119.070 0.206 0.000 2.975 191 H HA 0.368 4.908 4.556 -0.027 0.000 0.303 191 H C -2.050 173.519 175.328 0.402 0.000 1.023 191 H CA 0.444 56.644 56.048 0.253 0.000 1.473 191 H CB 0.123 30.029 29.762 0.240 0.000 1.498 191 H HN 0.640 nan 8.280 nan 0.000 0.549 192 Y N 5.497 125.732 120.300 -0.108 0.000 2.480 192 Y HA 0.289 4.823 4.550 -0.027 0.000 0.329 192 Y C -2.904 172.781 175.900 -0.358 0.000 1.127 192 Y CA -2.497 55.375 58.100 -0.379 0.000 1.037 192 Y CB 1.872 40.227 38.460 -0.175 0.000 1.320 192 Y HN 0.606 nan 8.280 nan 0.000 0.446 193 P HA 0.211 nan 4.420 nan 0.000 0.276 193 P C -0.999 176.251 177.300 -0.083 0.000 1.235 193 P CA 0.157 63.083 63.100 -0.290 0.000 0.772 193 P CB 0.522 32.015 31.700 -0.345 0.000 0.871 194 I N 4.096 124.719 120.570 0.089 0.000 2.354 194 I HA 0.097 4.251 4.170 -0.027 0.000 0.292 194 I C 1.440 177.647 176.117 0.150 0.000 0.989 194 I CA -0.625 60.724 61.300 0.081 0.000 1.188 194 I CB 1.467 39.540 38.000 0.122 0.000 1.342 194 I HN 0.149 nan 8.210 nan 0.000 0.457 195 V N 5.164 125.032 119.914 -0.077 0.000 2.283 195 V HA 0.102 4.206 4.120 -0.027 0.000 0.243 195 V C 0.948 177.258 176.094 0.361 0.000 1.039 195 V CA 1.587 63.886 62.300 -0.000 0.000 1.016 195 V CB -0.204 31.380 31.823 -0.399 0.000 0.650 195 V HN 0.883 nan 8.190 nan 0.000 0.449 196 A N -0.414 122.522 122.820 0.193 0.000 2.609 196 A HA 0.804 5.108 4.320 -0.027 0.000 0.291 196 A C -1.320 176.318 177.584 0.089 0.000 1.096 196 A CA -0.566 51.587 52.037 0.194 0.000 0.684 196 A CB 1.669 20.822 19.000 0.256 0.000 1.282 196 A HN 0.413 nan 8.150 nan 0.000 0.412 197 L N -1.352 119.851 121.223 -0.032 0.000 2.350 197 L HA 1.086 5.410 4.340 -0.027 0.000 0.260 197 L C -0.028 176.527 176.870 -0.524 0.000 1.015 197 L CA -0.354 54.315 54.840 -0.285 0.000 0.821 197 L CB 2.112 44.083 42.059 -0.148 0.000 1.370 197 L HN 1.427 nan 8.230 nan 0.000 0.416 198 G N -0.169 107.947 108.800 -1.140 0.000 2.548 198 G HA2 0.479 4.423 3.960 -0.027 0.000 0.301 198 G HA3 0.479 4.423 3.960 -0.027 0.000 0.301 198 G C -1.974 172.601 174.900 -0.543 0.000 1.349 198 G CA -0.257 44.360 45.100 -0.805 0.000 0.792 198 G HN 0.770 nan 8.290 nan 0.000 0.481 199 S N -1.860 113.739 115.700 -0.169 0.000 2.608 199 S HA 0.456 4.910 4.470 -0.027 0.000 0.291 199 S C 0.712 175.259 174.600 -0.087 0.000 1.146 199 S CA -0.446 57.491 58.200 -0.438 0.000 1.043 199 S CB 1.090 64.037 63.200 -0.422 0.000 1.037 199 S HN 0.761 nan 8.310 nan 0.000 0.520 200 C N 3.104 122.184 119.300 -0.367 0.000 2.791 200 C HA 0.315 4.759 4.460 -0.027 0.000 0.270 200 C C 0.543 175.320 174.990 -0.355 0.000 1.257 200 C CA -0.460 58.407 59.018 -0.252 0.000 1.699 200 C CB -1.581 26.009 27.740 -0.249 0.000 1.904 200 C HN 0.740 nan 8.230 nan 0.000 0.603 201 H N 1.744 120.730 119.070 -0.139 0.000 2.820 201 H HA 0.397 4.968 4.556 0.025 0.000 0.248 201 H C -0.107 175.197 175.328 -0.040 0.000 1.714 201 H CA 0.443 56.438 56.048 -0.089 0.000 1.334 201 H CB -0.231 29.462 29.762 -0.115 0.000 1.693 201 H HN 0.419 nan 8.280 nan 0.000 0.548 202 L N 1.132 122.390 121.223 0.057 0.000 2.334 202 L HA 0.376 4.700 4.340 -0.027 0.000 0.272 202 L C 0.605 177.500 176.870 0.041 0.000 1.020 202 L CA -0.725 54.147 54.840 0.053 0.000 0.812 202 L CB 1.761 43.864 42.059 0.073 0.000 1.264 202 L HN 0.194 nan 8.230 nan 0.000 0.439 203 T N 0.799 115.367 114.554 0.024 0.000 2.794 203 T HA 0.420 4.754 4.350 -0.027 0.000 0.280 203 T C 0.008 174.702 174.700 -0.011 0.000 0.987 203 T CA -0.586 61.520 62.100 0.010 0.000 0.993 203 T CB 1.786 70.658 68.868 0.006 0.000 0.939 203 T HN 0.369 nan 8.240 nan 0.000 0.449 204 R N 0.000 120.492 120.500 -0.013 0.000 2.786 204 R HA 0.000 4.324 4.340 -0.027 0.000 0.208 204 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 204 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535