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 2jfb_1_B DATA FIRST_RESID 12 DATA SEQUENCE KYDGSKLRIG ILHARWNRKI IDALVAGAVK RLQEFGVKEE NIIIETVPGS DATA SEQUENCE FELPYGSKLF VEKQKRLGKP LDAIIPIGVL IKGSTMHFEY ICDSTTHQLM DATA SEQUENCE KLNFELGIPV IFGVLTCLTD EQAEARAGLI EGKMHNHGED WGAAAVEMAT DATA SEQUENCE KFN 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.312 176.600 -0.481 0.000 0.988 12 K CA 0.000 56.012 56.287 -0.458 0.000 0.838 12 K CB 0.000 32.032 32.500 -0.780 0.000 1.064 13 Y N 1.959 122.359 120.300 0.167 0.000 2.341 13 Y HA 0.429 4.979 4.550 -0.000 0.000 0.338 13 Y C -0.691 175.357 175.900 0.247 0.000 0.965 13 Y CA -1.195 57.005 58.100 0.166 0.000 1.108 13 Y CB 1.652 40.180 38.460 0.114 0.000 1.180 13 Y HN -0.002 nan 8.280 nan 0.000 0.458 14 D N 1.504 122.063 120.400 0.265 0.000 2.308 14 D HA 0.419 5.059 4.640 -0.000 0.000 0.242 14 D C 0.431 176.829 176.300 0.165 0.000 1.059 14 D CA -0.575 53.545 54.000 0.200 0.000 0.830 14 D CB 1.568 42.431 40.800 0.105 0.000 1.161 14 D HN 0.773 nan 8.370 nan 0.000 0.494 15 G N 1.499 110.403 108.800 0.173 0.000 3.575 15 G HA2 0.003 3.962 3.960 -0.000 0.000 0.273 15 G HA3 0.003 3.962 3.960 -0.000 0.000 0.273 15 G C 1.167 176.116 174.900 0.081 0.000 1.053 15 G CA 0.265 45.430 45.100 0.109 0.000 0.803 15 G HN 0.483 nan 8.290 nan 0.000 0.528 16 S N 0.426 116.172 115.700 0.076 0.000 2.419 16 S HA -0.024 4.446 4.470 -0.000 0.000 0.233 16 S C 1.652 176.275 174.600 0.038 0.000 1.016 16 S CA 0.798 59.031 58.200 0.054 0.000 0.974 16 S CB -0.057 63.171 63.200 0.046 0.000 0.786 16 S HN 0.302 nan 8.310 nan 0.000 0.492 17 K N 0.590 121.011 120.400 0.035 0.000 2.437 17 K HA 0.392 4.712 4.320 -0.000 0.000 0.205 17 K C -0.459 176.150 176.600 0.016 0.000 1.026 17 K CA -0.128 56.172 56.287 0.023 0.000 1.153 17 K CB 0.195 32.707 32.500 0.020 0.000 0.863 17 K HN 0.398 nan 8.250 nan 0.000 0.502 18 L N 0.756 121.991 121.223 0.019 0.000 2.331 18 L HA 0.446 4.786 4.340 -0.000 0.000 0.275 18 L C -0.019 176.854 176.870 0.005 0.000 1.022 18 L CA -0.953 53.891 54.840 0.007 0.000 0.812 18 L CB 1.504 43.566 42.059 0.005 0.000 1.257 18 L HN -0.043 nan 8.230 nan 0.000 0.435 19 R N 3.181 123.675 120.500 -0.010 0.000 2.337 19 R HA 0.506 4.846 4.340 -0.000 0.000 0.319 19 R C -1.192 175.092 176.300 -0.026 0.000 0.954 19 R CA -0.603 55.488 56.100 -0.014 0.000 0.840 19 R CB 0.839 31.122 30.300 -0.028 0.000 1.164 19 R HN 0.457 nan 8.270 nan 0.000 0.472 20 I N 3.408 123.977 120.570 -0.002 0.000 2.377 20 I HA 0.353 4.523 4.170 -0.000 0.000 0.293 20 I C 0.763 176.898 176.117 0.031 0.000 0.987 20 I CA -0.536 60.766 61.300 0.003 0.000 1.185 20 I CB 1.472 39.486 38.000 0.022 0.000 1.341 20 I HN 0.706 nan 8.210 nan 0.000 0.455 21 G N 6.685 115.498 108.800 0.021 0.000 2.356 21 G HA2 0.704 4.664 3.960 -0.000 0.000 0.322 21 G HA3 0.704 4.664 3.960 -0.000 0.000 0.322 21 G C -0.654 174.378 174.900 0.221 0.000 1.125 21 G CA -0.413 44.773 45.100 0.144 0.000 0.885 21 G HN 0.502 nan 8.290 nan 0.000 0.467 22 I N 2.025 122.764 120.570 0.281 0.000 2.382 22 I HA 0.281 4.451 4.170 -0.000 0.000 0.286 22 I C -0.846 175.368 176.117 0.161 0.000 1.002 22 I CA -0.690 60.732 61.300 0.204 0.000 1.135 22 I CB 1.976 40.082 38.000 0.177 0.000 1.288 22 I HN 0.216 nan 8.210 nan 0.000 0.448 23 L N 8.216 129.506 121.223 0.111 0.000 2.305 23 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 23 L C -0.707 176.172 176.870 0.014 0.000 1.013 23 L CA 0.029 54.845 54.840 -0.041 0.000 0.819 23 L CB 0.794 42.842 42.059 -0.018 0.000 1.227 23 L HN 0.652 nan 8.230 nan 0.000 0.417 24 H N 3.525 122.562 119.070 -0.054 0.000 2.768 24 H HA 0.896 5.452 4.556 -0.000 0.000 0.371 24 H C -0.648 174.665 175.328 -0.026 0.000 1.151 24 H CA -0.523 55.510 56.048 -0.026 0.000 1.165 24 H CB 1.077 30.839 29.762 -0.000 0.000 1.722 24 H HN 0.769 nan 8.280 nan 0.000 0.543 25 A N 2.141 125.052 122.820 0.151 0.000 2.327 25 A HA 0.328 4.648 4.320 -0.000 0.000 0.255 25 A C 0.805 178.494 177.584 0.174 0.000 1.099 25 A CA -0.583 51.527 52.037 0.121 0.000 0.801 25 A CB 0.329 19.434 19.000 0.174 0.000 1.062 25 A HN 0.930 nan 8.150 nan 0.000 0.496 26 R N -0.891 119.617 120.500 0.014 0.000 2.404 26 R HA 0.057 4.397 4.340 -0.000 0.000 0.237 26 R C -0.772 175.455 176.300 -0.122 0.000 0.907 26 R CA -0.210 55.849 56.100 -0.070 0.000 1.063 26 R CB 0.280 30.452 30.300 -0.214 0.000 1.134 26 R HN 0.786 nan 8.270 nan 0.000 0.529 27 W N 2.531 123.879 121.300 0.080 0.000 2.190 27 W HA 0.094 4.754 4.660 -0.000 0.000 0.330 27 W C 0.494 177.052 176.519 0.065 0.000 1.299 27 W CA -0.066 57.320 57.345 0.069 0.000 1.215 27 W CB 0.377 29.885 29.460 0.080 0.000 1.147 27 W HN 0.118 nan 8.180 nan 0.000 0.563 28 N N 1.552 120.455 118.700 0.339 0.000 2.738 28 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 28 N C 1.061 176.643 175.510 0.119 0.000 1.047 28 N CA 0.777 53.942 53.050 0.192 0.000 0.707 28 N CB -0.916 37.671 38.487 0.168 0.000 0.937 28 N HN 0.424 nan 8.380 nan 0.000 0.545 29 R N 1.620 122.175 120.500 0.092 0.000 2.105 29 R HA -0.045 4.295 4.340 -0.000 0.000 0.239 29 R C 2.060 178.368 176.300 0.014 0.000 1.135 29 R CA 2.011 58.135 56.100 0.040 0.000 0.967 29 R CB -0.148 30.163 30.300 0.018 0.000 0.861 29 R HN 0.500 nan 8.270 nan 0.000 0.442 30 K N -0.136 120.279 120.400 0.024 0.000 2.032 30 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 30 K C 1.907 178.508 176.600 0.003 0.000 1.048 30 K CA 1.927 58.220 56.287 0.010 0.000 0.927 30 K CB -0.162 32.348 32.500 0.016 0.000 0.712 30 K HN 0.231 nan 8.250 nan 0.000 0.441 31 I N 1.047 121.627 120.570 0.018 0.000 2.353 31 I HA -0.242 3.927 4.170 -0.000 0.000 0.248 31 I C 2.151 178.274 176.117 0.009 0.000 1.119 31 I CA 0.433 61.741 61.300 0.014 0.000 1.417 31 I CB -0.174 37.844 38.000 0.030 0.000 1.078 31 I HN 0.145 nan 8.210 nan 0.000 0.421 32 I N 1.083 121.659 120.570 0.009 0.000 2.127 32 I HA -0.290 3.880 4.170 -0.000 0.000 0.241 32 I C 2.124 178.171 176.117 -0.117 0.000 1.075 32 I CA 1.833 63.113 61.300 -0.034 0.000 1.334 32 I CB -1.179 36.797 38.000 -0.040 0.000 1.040 32 I HN 0.256 nan 8.210 nan 0.000 0.405 33 D N 1.019 121.349 120.400 -0.116 0.000 2.182 33 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 33 D C 2.225 178.483 176.300 -0.071 0.000 0.986 33 D CA 1.470 55.398 54.000 -0.120 0.000 0.847 33 D CB -0.066 40.690 40.800 -0.073 0.000 0.942 33 D HN 0.337 nan 8.370 nan 0.000 0.467 34 A N 0.214 123.006 122.820 -0.045 0.000 1.898 34 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 34 A C 2.319 179.881 177.584 -0.036 0.000 1.181 34 A CA 0.760 52.776 52.037 -0.035 0.000 0.620 34 A CB -0.624 18.358 19.000 -0.031 0.000 0.819 34 A HN 0.197 nan 8.150 nan 0.000 0.442 35 L N -0.673 120.535 121.223 -0.025 0.000 2.056 35 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 35 L C 2.510 179.405 176.870 0.042 0.000 1.078 35 L CA 0.861 55.699 54.840 -0.003 0.000 0.749 35 L CB -0.577 41.553 42.059 0.118 0.000 0.901 35 L HN 0.217 nan 8.230 nan 0.000 0.433 36 V N 0.275 120.199 119.914 0.016 0.000 2.287 36 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 36 V C 2.783 178.892 176.094 0.025 0.000 1.053 36 V CA 1.954 64.264 62.300 0.017 0.000 1.027 36 V CB -0.950 30.808 31.823 -0.108 0.000 0.646 36 V HN 0.491 nan 8.190 nan 0.000 0.447 37 A N 0.382 123.200 122.820 -0.003 0.000 1.933 37 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 37 A C 2.400 179.993 177.584 0.015 0.000 1.175 37 A CA 1.934 53.975 52.037 0.006 0.000 0.628 37 A CB -1.162 17.834 19.000 -0.006 0.000 0.814 37 A HN 0.548 nan 8.150 nan 0.000 0.444 38 G N -0.658 108.143 108.800 0.001 0.000 2.408 38 G HA2 0.042 4.002 3.960 -0.000 0.000 0.217 38 G HA3 0.042 4.002 3.960 -0.000 0.000 0.217 38 G C 1.698 176.611 174.900 0.022 0.000 1.150 38 G CA 1.326 46.422 45.100 -0.006 0.000 0.776 38 G HN 0.763 nan 8.290 nan 0.000 0.542 39 A N 0.140 122.991 122.820 0.052 0.000 1.898 39 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 39 A C 2.596 180.238 177.584 0.097 0.000 1.181 39 A CA 1.668 53.767 52.037 0.103 0.000 0.620 39 A CB -0.591 18.515 19.000 0.176 0.000 0.819 39 A HN 0.224 nan 8.150 nan 0.000 0.442 40 V N 0.516 120.479 119.914 0.081 0.000 2.295 40 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 40 V C 2.560 178.698 176.094 0.073 0.000 1.049 40 V CA 2.389 64.734 62.300 0.075 0.000 1.024 40 V CB -0.674 31.186 31.823 0.060 0.000 0.648 40 V HN 0.671 nan 8.190 nan 0.000 0.447 41 K N -0.015 120.421 120.400 0.060 0.000 2.044 41 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 41 K C 2.365 179.014 176.600 0.080 0.000 1.049 41 K CA 2.081 58.400 56.287 0.054 0.000 0.927 41 K CB -0.098 32.424 32.500 0.036 0.000 0.713 41 K HN 0.219 nan 8.250 nan 0.000 0.443 42 R N 0.345 120.911 120.500 0.109 0.000 2.073 42 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 42 R C 2.192 178.666 176.300 0.289 0.000 1.120 42 R CA 0.753 56.967 56.100 0.191 0.000 0.967 42 R CB -0.505 29.915 30.300 0.201 0.000 0.862 42 R HN 0.125 nan 8.270 nan 0.000 0.436 43 L N 1.162 122.503 121.223 0.196 0.000 2.021 43 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 43 L C 2.120 179.102 176.870 0.188 0.000 1.074 43 L CA 1.910 56.856 54.840 0.178 0.000 0.760 43 L CB -0.944 41.181 42.059 0.109 0.000 0.889 43 L HN 0.345 nan 8.230 nan 0.000 0.433 44 Q N -1.120 118.759 119.800 0.131 0.000 2.224 44 Q HA -0.201 4.139 4.340 -0.000 0.000 0.203 44 Q C 2.015 178.064 176.000 0.081 0.000 0.970 44 Q CA 1.262 57.121 55.803 0.093 0.000 0.865 44 Q CB -0.096 28.679 28.738 0.062 0.000 0.922 44 Q HN 0.613 nan 8.270 nan 0.000 0.445 45 E N -0.133 120.116 120.200 0.083 0.000 2.208 45 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 45 E C 1.029 177.567 176.600 -0.102 0.000 0.988 45 E CA 0.618 57.002 56.400 -0.026 0.000 0.828 45 E CB 0.076 29.730 29.700 -0.076 0.000 0.763 45 E HN 0.295 nan 8.360 nan 0.000 0.478 46 F N -0.506 119.465 119.950 0.035 0.000 2.797 46 F HA 0.174 4.701 4.527 -0.000 0.000 0.302 46 F C 1.579 177.402 175.800 0.038 0.000 1.130 46 F CA 0.662 58.690 58.000 0.046 0.000 1.387 46 F CB 0.904 39.943 39.000 0.064 0.000 1.107 46 F HN 0.080 nan 8.300 nan 0.000 0.577 47 G N -0.189 108.703 108.800 0.153 0.000 2.179 47 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 47 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 47 G C 0.084 175.039 174.900 0.091 0.000 0.990 47 G CA -0.073 45.084 45.100 0.097 0.000 0.646 47 G HN 0.064 nan 8.290 nan 0.000 0.517 48 V N 1.833 121.814 119.914 0.112 0.000 2.540 48 V HA 0.236 4.356 4.120 -0.000 0.000 0.297 48 V C 1.091 177.223 176.094 0.063 0.000 1.024 48 V CA 0.313 62.662 62.300 0.081 0.000 1.105 48 V CB 0.870 32.743 31.823 0.082 0.000 0.938 48 V HN 0.377 nan 8.190 nan 0.000 0.482 49 K N 3.701 124.130 120.400 0.048 0.000 2.237 49 K HA 0.178 4.498 4.320 -0.000 0.000 0.270 49 K C 1.045 177.670 176.600 0.041 0.000 1.015 49 K CA -0.269 56.041 56.287 0.040 0.000 0.949 49 K CB 1.012 33.531 32.500 0.031 0.000 0.976 49 K HN 0.633 nan 8.250 nan 0.000 0.472 50 E N 1.680 121.902 120.200 0.038 0.000 2.153 50 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 50 E C 1.575 178.198 176.600 0.039 0.000 0.988 50 E CA 1.413 57.836 56.400 0.039 0.000 0.811 50 E CB 0.139 29.859 29.700 0.033 0.000 0.746 50 E HN 0.645 nan 8.360 nan 0.000 0.466 51 E N 0.510 120.729 120.200 0.033 0.000 2.338 51 E HA -0.159 4.190 4.350 -0.000 0.000 0.197 51 E C 1.022 177.643 176.600 0.034 0.000 1.007 51 E CA 0.826 57.245 56.400 0.031 0.000 0.849 51 E CB 0.001 29.715 29.700 0.025 0.000 0.774 51 E HN 0.122 nan 8.360 nan 0.000 0.506 52 N N 0.510 119.231 118.700 0.035 0.000 2.236 52 N HA 0.214 4.954 4.740 -0.000 0.000 0.196 52 N C -0.308 175.228 175.510 0.043 0.000 1.114 52 N CA 0.123 53.192 53.050 0.032 0.000 0.859 52 N CB 0.696 39.198 38.487 0.025 0.000 0.982 52 N HN 0.224 nan 8.380 nan 0.000 0.493 53 I N 2.410 123.014 120.570 0.056 0.000 2.291 53 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 53 I C -0.396 175.779 176.117 0.097 0.000 1.050 53 I CA -0.392 60.953 61.300 0.074 0.000 1.245 53 I CB 0.775 38.819 38.000 0.074 0.000 1.405 53 I HN -0.244 nan 8.210 nan 0.000 0.478 54 I N 7.106 127.758 120.570 0.136 0.000 2.312 54 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 54 I C 0.008 176.271 176.117 0.242 0.000 1.008 54 I CA -0.497 60.926 61.300 0.206 0.000 1.226 54 I CB 1.082 39.259 38.000 0.295 0.000 1.371 54 I HN 0.326 nan 8.210 nan 0.000 0.468 55 I N 5.123 125.769 120.570 0.127 0.000 2.359 55 I HA 0.486 4.656 4.170 -0.000 0.000 0.294 55 I C 0.086 176.129 176.117 -0.123 0.000 0.987 55 I CA -0.453 60.880 61.300 0.056 0.000 1.225 55 I CB 1.475 39.528 38.000 0.089 0.000 1.366 55 I HN 0.547 nan 8.210 nan 0.000 0.466 56 E N 3.633 123.644 120.200 -0.316 0.000 2.408 56 E HA 0.651 5.001 4.350 -0.000 0.000 0.275 56 E C -0.951 175.324 176.600 -0.541 0.000 0.935 56 E CA -0.510 55.580 56.400 -0.517 0.000 0.775 56 E CB 2.093 31.187 29.700 -1.010 0.000 1.277 56 E HN 0.711 nan 8.360 nan 0.000 0.455 57 T N -0.791 113.466 114.554 -0.495 0.000 2.908 57 T HA 0.806 5.156 4.350 -0.000 0.000 0.290 57 T C -0.316 174.195 174.700 -0.314 0.000 1.034 57 T CA -0.419 61.364 62.100 -0.530 0.000 1.010 57 T CB 1.017 69.598 68.868 -0.478 0.000 1.068 57 T HN 0.617 nan 8.240 nan 0.000 0.481 58 V N -0.792 118.982 119.914 -0.234 0.000 3.102 58 V HA 0.662 4.782 4.120 -0.000 0.000 0.312 58 V C -2.448 173.598 176.094 -0.080 0.000 1.135 58 V CA -2.603 59.629 62.300 -0.114 0.000 1.022 58 V CB 1.389 33.184 31.823 -0.047 0.000 1.056 58 V HN 0.581 nan 8.190 nan 0.000 0.436 59 P HA 0.159 nan 4.420 nan 0.000 0.213 59 P C 0.633 177.960 177.300 0.044 0.000 1.170 59 P CA 1.923 64.983 63.100 -0.068 0.000 0.893 59 P CB 0.025 31.736 31.700 0.017 0.000 0.784 60 G N -2.430 106.511 108.800 0.235 0.000 2.730 60 G HA2 0.345 4.305 3.960 -0.000 0.000 0.289 60 G HA3 0.345 4.305 3.960 -0.000 0.000 0.289 60 G C 0.576 175.642 174.900 0.277 0.000 1.341 60 G CA -0.186 45.159 45.100 0.409 0.000 0.932 60 G HN -0.160 nan 8.290 nan 0.000 0.481 61 S N -0.496 115.364 115.700 0.266 0.000 2.419 61 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 61 S C 1.774 176.473 174.600 0.166 0.000 1.016 61 S CA 1.069 59.369 58.200 0.166 0.000 0.974 61 S CB -0.310 62.964 63.200 0.123 0.000 0.786 61 S HN 0.466 nan 8.310 nan 0.000 0.492 62 F N 2.180 122.185 119.950 0.092 0.000 2.269 62 F HA -0.079 4.448 4.527 -0.000 0.000 0.301 62 F C 1.886 177.740 175.800 0.090 0.000 1.082 62 F CA 1.135 59.181 58.000 0.076 0.000 1.360 62 F CB -0.007 39.039 39.000 0.076 0.000 1.041 62 F HN 0.102 nan 8.300 nan 0.000 0.512 63 E N 0.044 120.403 120.200 0.265 0.000 2.481 63 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 63 E C 2.101 178.756 176.600 0.092 0.000 1.047 63 E CA 0.199 56.713 56.400 0.191 0.000 0.867 63 E CB -0.165 29.645 29.700 0.184 0.000 0.858 63 E HN 0.433 nan 8.360 nan 0.000 0.513 64 L N 0.702 121.957 121.223 0.052 0.000 2.017 64 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 64 L C -0.699 176.180 176.870 0.014 0.000 1.073 64 L CA 1.364 56.215 54.840 0.018 0.000 0.745 64 L CB -1.235 40.824 42.059 -0.000 0.000 0.894 64 L HN 0.170 nan 8.230 nan 0.000 0.432 65 P HA -0.224 nan 4.420 nan 0.000 0.214 65 P C 1.351 178.701 177.300 0.084 0.000 1.162 65 P CA 1.415 64.525 63.100 0.017 0.000 0.879 65 P CB -0.117 31.562 31.700 -0.036 0.000 0.786 66 Y N 0.605 120.884 120.300 -0.035 0.000 2.314 66 Y HA 0.023 4.573 4.550 -0.000 0.000 0.293 66 Y C 2.400 178.315 175.900 0.024 0.000 1.129 66 Y CA 1.548 59.647 58.100 -0.001 0.000 1.201 66 Y CB -1.135 37.328 38.460 0.006 0.000 0.999 66 Y HN -0.145 nan 8.280 nan 0.000 0.541 67 G N -1.096 107.703 108.800 -0.002 0.000 2.418 67 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 67 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 67 G C 1.895 176.780 174.900 -0.026 0.000 1.158 67 G CA 1.114 46.177 45.100 -0.061 0.000 0.771 67 G HN 0.419 nan 8.290 nan 0.000 0.545 68 S N 0.068 115.779 115.700 0.020 0.000 2.368 68 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 68 S C 2.220 176.835 174.600 0.025 0.000 1.030 68 S CA 1.162 59.408 58.200 0.077 0.000 0.999 68 S CB -0.168 63.062 63.200 0.049 0.000 0.844 68 S HN 0.306 nan 8.310 nan 0.000 0.459 69 K N 1.247 121.615 120.400 -0.053 0.000 2.025 69 K HA 0.018 4.338 4.320 -0.000 0.000 0.207 69 K C 1.991 178.504 176.600 -0.146 0.000 1.049 69 K CA 1.068 57.300 56.287 -0.093 0.000 0.933 69 K CB -0.440 32.014 32.500 -0.076 0.000 0.714 69 K HN 0.343 nan 8.250 nan 0.000 0.438 70 L N 0.146 121.210 121.223 -0.265 0.000 2.141 70 L HA -0.155 4.184 4.340 -0.000 0.000 0.209 70 L C 2.456 179.326 176.870 -0.001 0.000 1.094 70 L CA 0.639 55.356 54.840 -0.204 0.000 0.763 70 L CB -0.428 41.445 42.059 -0.310 0.000 0.908 70 L HN 0.101 nan 8.230 nan 0.000 0.437 71 F N 0.303 120.167 119.950 -0.143 0.000 2.113 71 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 71 F C 2.252 178.008 175.800 -0.073 0.000 1.103 71 F CA 1.184 59.128 58.000 -0.094 0.000 1.248 71 F CB -0.517 38.433 39.000 -0.083 0.000 0.999 71 F HN -0.247 nan 8.300 nan 0.000 0.475 72 V N 0.562 120.391 119.914 -0.141 0.000 2.343 72 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 72 V C 2.403 178.411 176.094 -0.143 0.000 1.051 72 V CA 2.085 64.248 62.300 -0.229 0.000 1.036 72 V CB -0.576 31.157 31.823 -0.150 0.000 0.654 72 V HN 0.224 nan 8.190 nan 0.000 0.451 73 E N -0.094 120.057 120.200 -0.081 0.000 2.208 73 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 73 E C 2.129 178.706 176.600 -0.038 0.000 0.988 73 E CA 0.797 57.165 56.400 -0.054 0.000 0.828 73 E CB -0.203 29.473 29.700 -0.041 0.000 0.763 73 E HN 0.569 nan 8.360 nan 0.000 0.478 74 K N 0.652 121.041 120.400 -0.018 0.000 2.057 74 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 74 K C 1.974 178.569 176.600 -0.009 0.000 1.050 74 K CA 0.876 57.171 56.287 0.014 0.000 0.935 74 K CB 0.221 32.772 32.500 0.085 0.000 0.715 74 K HN -0.049 nan 8.250 nan 0.000 0.439 75 Q N 0.846 120.607 119.800 -0.065 0.000 2.167 75 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 75 Q C 1.882 177.838 176.000 -0.074 0.000 0.970 75 Q CA 1.291 57.036 55.803 -0.096 0.000 0.855 75 Q CB -0.002 28.596 28.738 -0.233 0.000 0.911 75 Q HN 0.335 nan 8.270 nan 0.000 0.438 76 K N 0.345 120.700 120.400 -0.075 0.000 2.057 76 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 76 K C 2.157 178.738 176.600 -0.031 0.000 1.049 76 K CA 0.911 57.166 56.287 -0.052 0.000 0.931 76 K CB -0.057 32.413 32.500 -0.050 0.000 0.714 76 K HN 0.090 nan 8.250 nan 0.000 0.440 77 R N 0.293 120.779 120.500 -0.023 0.000 2.148 77 R HA -0.064 4.276 4.340 -0.000 0.000 0.227 77 R C 1.858 178.153 176.300 -0.008 0.000 1.103 77 R CA 0.653 56.746 56.100 -0.012 0.000 0.983 77 R CB -0.106 30.191 30.300 -0.006 0.000 0.874 77 R HN 0.047 nan 8.270 nan 0.000 0.451 78 L N -0.594 120.623 121.223 -0.009 0.000 2.478 78 L HA 0.125 4.465 4.340 -0.000 0.000 0.223 78 L C 1.295 178.160 176.870 -0.008 0.000 1.140 78 L CA 1.397 56.235 54.840 -0.003 0.000 0.842 78 L CB -0.190 41.871 42.059 0.003 0.000 0.953 78 L HN 0.458 nan 8.230 nan 0.000 0.452 79 G N -0.744 108.047 108.800 -0.015 0.000 2.136 79 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 79 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 79 G C 0.481 175.370 174.900 -0.020 0.000 0.989 79 G CA 0.061 45.151 45.100 -0.016 0.000 0.682 79 G HN 0.241 nan 8.290 nan 0.000 0.522 80 K N 0.960 121.344 120.400 -0.028 0.000 2.682 80 K HA 0.298 4.618 4.320 -0.000 0.000 0.189 80 K C -2.701 173.861 176.600 -0.063 0.000 1.062 80 K CA -1.512 54.755 56.287 -0.034 0.000 0.997 80 K CB 2.318 34.805 32.500 -0.021 0.000 1.405 80 K HN 0.299 nan 8.250 nan 0.000 0.588 81 P HA 0.115 nan 4.420 nan 0.000 0.271 81 P C 0.026 177.261 177.300 -0.108 0.000 1.216 81 P CA -0.258 62.788 63.100 -0.091 0.000 0.776 81 P CB 0.917 32.578 31.700 -0.066 0.000 0.881 82 L N 2.998 124.124 121.223 -0.161 0.000 2.380 82 L HA 0.158 4.498 4.340 -0.000 0.000 0.273 82 L C 1.518 178.320 176.870 -0.113 0.000 1.138 82 L CA -0.032 54.709 54.840 -0.165 0.000 0.832 82 L CB 0.258 42.155 42.059 -0.270 0.000 1.124 82 L HN 0.325 nan 8.230 nan 0.000 0.454 83 D N 1.872 122.222 120.400 -0.083 0.000 2.271 83 D HA 0.175 4.815 4.640 -0.000 0.000 0.206 83 D C 0.400 176.660 176.300 -0.067 0.000 0.967 83 D CA 0.639 54.601 54.000 -0.063 0.000 0.867 83 D CB 0.872 41.646 40.800 -0.042 0.000 0.960 83 D HN 0.606 nan 8.370 nan 0.000 0.509 84 A N 0.237 123.013 122.820 -0.073 0.000 2.608 84 A HA 0.639 4.959 4.320 -0.000 0.000 0.292 84 A C -1.726 175.822 177.584 -0.061 0.000 1.066 84 A CA -0.604 51.392 52.037 -0.067 0.000 0.676 84 A CB 1.613 20.578 19.000 -0.059 0.000 1.277 84 A HN 0.066 nan 8.150 nan 0.000 0.413 85 I N 0.611 121.153 120.570 -0.047 0.000 2.686 85 I HA 0.652 4.822 4.170 -0.000 0.000 0.295 85 I C -1.618 174.498 176.117 -0.002 0.000 1.114 85 I CA -1.129 60.163 61.300 -0.013 0.000 1.038 85 I CB 1.703 39.695 38.000 -0.014 0.000 1.238 85 I HN 0.546 nan 8.210 nan 0.000 0.420 86 I N 8.520 129.108 120.570 0.031 0.000 2.460 86 I HA 0.351 4.521 4.170 -0.000 0.000 0.277 86 I C -2.430 173.677 176.117 -0.017 0.000 1.057 86 I CA -1.837 59.460 61.300 -0.006 0.000 1.179 86 I CB 0.953 38.987 38.000 0.057 0.000 1.329 86 I HN 0.283 nan 8.210 nan 0.000 0.478 87 P HA 0.277 nan 4.420 nan 0.000 0.276 87 P C -0.505 176.678 177.300 -0.195 0.000 1.253 87 P CA 0.211 63.260 63.100 -0.084 0.000 0.766 87 P CB 0.568 32.219 31.700 -0.081 0.000 0.845 88 I N 3.182 123.701 120.570 -0.085 0.000 2.406 88 I HA 0.656 4.826 4.170 -0.000 0.000 0.290 88 I C 0.689 176.799 176.117 -0.011 0.000 0.999 88 I CA -0.181 61.066 61.300 -0.089 0.000 1.124 88 I CB 2.139 40.191 38.000 0.087 0.000 1.289 88 I HN 0.374 nan 8.210 nan 0.000 0.441 89 G N 4.676 113.436 108.800 -0.067 0.000 2.690 89 G HA2 0.694 4.654 3.960 -0.000 0.000 0.291 89 G HA3 0.694 4.654 3.960 -0.000 0.000 0.291 89 G C -1.781 173.143 174.900 0.039 0.000 1.403 89 G CA -0.453 44.661 45.100 0.023 0.000 0.864 89 G HN 0.277 nan 8.290 nan 0.000 0.480 90 V N 0.932 120.910 119.914 0.107 0.000 2.483 90 V HA 0.528 4.648 4.120 -0.000 0.000 0.297 90 V C -0.516 175.673 176.094 0.158 0.000 1.027 90 V CA -0.504 61.868 62.300 0.121 0.000 0.855 90 V CB 1.369 33.264 31.823 0.121 0.000 0.995 90 V HN 0.590 nan 8.190 nan 0.000 0.424 91 L N 6.014 127.348 121.223 0.184 0.000 2.349 91 L HA 0.614 4.954 4.340 -0.000 0.000 0.278 91 L C -0.849 176.256 176.870 0.391 0.000 0.996 91 L CA -0.449 54.564 54.840 0.288 0.000 0.825 91 L CB 1.815 44.017 42.059 0.239 0.000 1.243 91 L HN 0.398 nan 8.230 nan 0.000 0.412 92 I N 2.738 123.453 120.570 0.242 0.000 2.404 92 I HA 0.271 4.441 4.170 -0.000 0.000 0.293 92 I C 0.219 176.225 176.117 -0.186 0.000 0.992 92 I CA -1.055 60.250 61.300 0.009 0.000 1.149 92 I CB 1.559 39.553 38.000 -0.010 0.000 1.315 92 I HN 0.480 nan 8.210 nan 0.000 0.446 93 K N 4.522 124.475 120.400 -0.745 0.000 2.436 93 K HA 0.298 4.618 4.320 -0.000 0.000 0.282 93 K C 0.392 176.821 176.600 -0.284 0.000 1.044 93 K CA 0.245 56.023 56.287 -0.848 0.000 1.028 93 K CB 0.376 32.289 32.500 -0.979 0.000 0.919 93 K HN 0.816 nan 8.250 nan 0.000 0.474 94 G N 1.717 110.452 108.800 -0.109 0.000 2.882 94 G HA2 0.088 4.048 3.960 -0.000 0.000 0.164 94 G HA3 0.088 4.048 3.960 -0.000 0.000 0.164 94 G C 0.112 174.989 174.900 -0.038 0.000 1.429 94 G CA -0.283 44.786 45.100 -0.051 0.000 1.059 94 G HN 0.594 nan 8.290 nan 0.000 0.581 95 S N -0.808 114.883 115.700 -0.015 0.000 2.492 95 S HA 0.144 4.614 4.470 -0.000 0.000 0.218 95 S C 1.312 175.926 174.600 0.022 0.000 1.016 95 S CA 0.765 58.961 58.200 -0.006 0.000 0.916 95 S CB 0.061 63.253 63.200 -0.014 0.000 0.791 95 S HN 0.916 nan 8.310 nan 0.000 0.513 96 T N -0.606 113.978 114.554 0.051 0.000 2.893 96 T HA 0.421 4.771 4.350 -0.000 0.000 0.279 96 T C 0.815 175.603 174.700 0.147 0.000 0.991 96 T CA -0.693 61.461 62.100 0.090 0.000 0.950 96 T CB 0.456 69.379 68.868 0.092 0.000 1.223 96 T HN -0.164 nan 8.240 nan 0.000 0.585 97 M N 0.497 120.212 119.600 0.192 0.000 2.561 97 M HA 0.089 4.569 4.480 -0.000 0.000 0.238 97 M C 1.795 178.277 176.300 0.303 0.000 1.131 97 M CA 0.386 55.827 55.300 0.236 0.000 1.046 97 M CB -1.834 30.970 32.600 0.340 0.000 1.532 97 M HN 0.801 nan 8.290 nan 0.000 0.497 98 H N 0.090 119.274 119.070 0.191 0.000 2.353 98 H HA -0.243 4.313 4.556 -0.000 0.000 0.298 98 H C 1.878 177.305 175.328 0.165 0.000 1.103 98 H CA 2.031 58.177 56.048 0.164 0.000 1.293 98 H CB -0.230 29.578 29.762 0.076 0.000 1.372 98 H HN 0.360 nan 8.280 nan 0.000 0.501 99 F N 1.869 121.867 119.950 0.079 0.000 2.065 99 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 99 F C 2.282 178.047 175.800 -0.058 0.000 1.112 99 F CA 2.165 60.171 58.000 0.010 0.000 1.212 99 F CB -0.254 38.762 39.000 0.026 0.000 0.975 99 F HN 0.154 nan 8.300 nan 0.000 0.476 100 E N -0.811 119.310 120.200 -0.133 0.000 2.072 100 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 100 E C 1.937 178.269 176.600 -0.447 0.000 0.985 100 E CA 1.905 58.078 56.400 -0.377 0.000 0.801 100 E CB -0.523 28.945 29.700 -0.387 0.000 0.750 100 E HN 0.597 nan 8.360 nan 0.000 0.452 101 Y N -0.337 119.900 120.300 -0.105 0.000 2.420 101 Y HA -0.025 4.525 4.550 -0.000 0.000 0.292 101 Y C 1.909 177.763 175.900 -0.077 0.000 1.119 101 Y CA 0.258 58.314 58.100 -0.075 0.000 1.229 101 Y CB -0.002 38.431 38.460 -0.045 0.000 1.026 101 Y HN 0.052 nan 8.280 nan 0.000 0.554 102 I N -1.180 119.356 120.570 -0.058 0.000 2.202 102 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 102 I C 2.311 178.395 176.117 -0.055 0.000 1.091 102 I CA 0.978 62.260 61.300 -0.030 0.000 1.368 102 I CB -1.415 36.480 38.000 -0.174 0.000 1.058 102 I HN 0.277 nan 8.210 nan 0.000 0.410 103 C N 0.831 119.996 119.300 -0.225 0.000 2.413 103 C HA -0.225 4.235 4.460 -0.000 0.000 0.277 103 C C 2.690 177.636 174.990 -0.074 0.000 1.228 103 C CA 1.357 60.245 59.018 -0.215 0.000 1.731 103 C CB -0.964 26.484 27.740 -0.488 0.000 2.042 103 C HN 0.536 nan 8.230 nan 0.000 0.468 104 D N 0.954 121.311 120.400 -0.072 0.000 2.092 104 D HA -0.124 4.516 4.640 -0.000 0.000 0.193 104 D C 2.319 178.700 176.300 0.134 0.000 0.994 104 D CA 2.293 56.318 54.000 0.041 0.000 0.828 104 D CB -0.157 40.652 40.800 0.015 0.000 0.963 104 D HN 0.576 nan 8.370 nan 0.000 0.450 105 S N -1.531 114.224 115.700 0.090 0.000 2.368 105 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 105 S C 2.117 176.722 174.600 0.007 0.000 1.029 105 S CA 1.577 59.815 58.200 0.063 0.000 0.988 105 S CB -0.869 62.386 63.200 0.092 0.000 0.838 105 S HN 0.210 nan 8.310 nan 0.000 0.462 106 T N 2.354 116.903 114.554 -0.009 0.000 2.708 106 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 106 T C 1.999 176.736 174.700 0.060 0.000 1.037 106 T CA 1.973 64.059 62.100 -0.023 0.000 1.146 106 T CB -1.022 67.850 68.868 0.008 0.000 0.865 106 T HN 0.585 nan 8.240 nan 0.000 0.435 107 T N 0.818 115.424 114.554 0.086 0.000 2.708 107 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 107 T C 1.774 176.407 174.700 -0.112 0.000 1.037 107 T CA 1.465 63.563 62.100 -0.003 0.000 1.146 107 T CB -0.442 68.318 68.868 -0.181 0.000 0.865 107 T HN 0.518 nan 8.240 nan 0.000 0.435 108 H N 0.639 119.670 119.070 -0.066 0.000 2.387 108 H HA 0.028 4.584 4.556 -0.000 0.000 0.299 108 H C 2.672 177.980 175.328 -0.033 0.000 1.090 108 H CA 1.197 57.210 56.048 -0.058 0.000 1.332 108 H CB 0.060 29.793 29.762 -0.049 0.000 1.386 108 H HN 0.142 nan 8.280 nan 0.000 0.516 109 Q N 0.086 119.934 119.800 0.080 0.000 2.137 109 Q HA -0.042 4.298 4.340 -0.000 0.000 0.198 109 Q C 2.429 178.452 176.000 0.039 0.000 0.960 109 Q CA 0.674 56.499 55.803 0.038 0.000 0.847 109 Q CB 0.009 28.734 28.738 -0.022 0.000 0.915 109 Q HN 0.503 nan 8.270 nan 0.000 0.448 110 L N -0.030 121.217 121.223 0.040 0.000 2.093 110 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 110 L C 2.461 179.356 176.870 0.041 0.000 1.085 110 L CA 0.940 55.813 54.840 0.055 0.000 0.755 110 L CB -0.409 41.726 42.059 0.126 0.000 0.904 110 L HN 0.257 nan 8.230 nan 0.000 0.435 111 M N 0.386 119.992 119.600 0.010 0.000 2.086 111 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 111 M C 2.165 178.550 176.300 0.143 0.000 1.067 111 M CA 1.856 57.165 55.300 0.014 0.000 1.116 111 M CB -0.396 32.158 32.600 -0.077 0.000 1.348 111 M HN -0.072 nan 8.290 nan 0.000 0.407 112 K N -0.633 119.852 120.400 0.141 0.000 2.211 112 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 112 K C 1.746 178.493 176.600 0.244 0.000 1.050 112 K CA 0.962 57.377 56.287 0.213 0.000 0.945 112 K CB -0.206 32.356 32.500 0.103 0.000 0.732 112 K HN 0.314 nan 8.250 nan 0.000 0.451 113 L N 1.867 123.165 121.223 0.126 0.000 2.201 113 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 113 L C 1.591 178.475 176.870 0.023 0.000 1.105 113 L CA 1.320 56.204 54.840 0.074 0.000 0.775 113 L CB -0.542 41.541 42.059 0.039 0.000 0.913 113 L HN 0.243 nan 8.230 nan 0.000 0.440 114 N N -0.704 117.970 118.700 -0.043 0.000 2.094 114 N HA -0.243 4.497 4.740 -0.000 0.000 0.191 114 N C 1.770 177.083 175.510 -0.328 0.000 1.023 114 N CA 1.905 54.793 53.050 -0.270 0.000 0.857 114 N CB -0.304 37.861 38.487 -0.538 0.000 1.013 114 N HN 0.356 nan 8.380 nan 0.000 0.426 115 F N 1.293 121.226 119.950 -0.029 0.000 2.317 115 F HA 0.116 4.643 4.527 -0.000 0.000 0.293 115 F C 2.482 178.269 175.800 -0.021 0.000 1.085 115 F CA 0.317 58.300 58.000 -0.029 0.000 1.390 115 F CB -0.357 38.625 39.000 -0.029 0.000 1.077 115 F HN -0.056 nan 8.300 nan 0.000 0.517 116 E N 0.578 120.882 120.200 0.173 0.000 2.047 116 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 116 E C 2.134 178.761 176.600 0.045 0.000 0.987 116 E CA 1.133 57.590 56.400 0.095 0.000 0.799 116 E CB -0.238 29.513 29.700 0.085 0.000 0.752 116 E HN 0.376 nan 8.360 nan 0.000 0.449 117 L N -0.840 120.393 121.223 0.018 0.000 2.341 117 L HA 0.098 4.438 4.340 -0.000 0.000 0.214 117 L C 1.549 178.399 176.870 -0.034 0.000 1.115 117 L CA 0.484 55.315 54.840 -0.015 0.000 0.820 117 L CB -0.056 41.983 42.059 -0.032 0.000 0.944 117 L HN 0.342 nan 8.230 nan 0.000 0.452 118 G N 1.509 110.282 108.800 -0.044 0.000 2.153 118 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.252 118 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.252 118 G C 0.208 175.059 174.900 -0.083 0.000 0.994 118 G CA 0.674 45.739 45.100 -0.059 0.000 0.698 118 G HN 0.494 nan 8.290 nan 0.000 0.521 119 I N -3.622 116.889 120.570 -0.098 0.000 2.828 119 I HA 0.766 4.936 4.170 -0.000 0.000 0.302 119 I C -2.693 173.351 176.117 -0.121 0.000 1.101 119 I CA -3.446 57.795 61.300 -0.098 0.000 1.031 119 I CB 2.000 39.949 38.000 -0.085 0.000 1.231 119 I HN -0.170 nan 8.210 nan 0.000 0.427 120 P HA 0.107 nan 4.420 nan 0.000 0.264 120 P C -0.841 176.404 177.300 -0.092 0.000 1.193 120 P CA 0.004 63.036 63.100 -0.113 0.000 0.763 120 P CB 0.664 32.314 31.700 -0.084 0.000 0.810 121 V N 5.859 125.718 119.914 -0.093 0.000 2.350 121 V HA 0.250 4.370 4.120 -0.000 0.000 0.285 121 V C 0.136 176.199 176.094 -0.051 0.000 1.014 121 V CA -0.596 61.667 62.300 -0.062 0.000 0.831 121 V CB 1.206 33.001 31.823 -0.047 0.000 1.000 121 V HN 0.381 nan 8.190 nan 0.000 0.433 122 I N 4.827 125.360 120.570 -0.061 0.000 2.325 122 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 122 I C 0.032 176.043 176.117 -0.176 0.000 1.019 122 I CA -0.557 60.695 61.300 -0.079 0.000 1.302 122 I CB 0.949 38.916 38.000 -0.056 0.000 1.401 122 I HN 0.538 nan 8.210 nan 0.000 0.485 123 F N 6.069 125.832 119.950 -0.312 0.000 2.516 123 F HA 0.351 4.878 4.527 -0.000 0.000 0.351 123 F C 1.136 176.437 175.800 -0.833 0.000 1.208 123 F CA -0.362 57.404 58.000 -0.391 0.000 1.073 123 F CB 0.252 39.117 39.000 -0.225 0.000 1.203 123 F HN 0.536 nan 8.300 nan 0.000 0.602 124 G N 5.547 113.538 108.800 -1.349 0.000 3.959 124 G HA2 0.388 4.348 3.960 -0.000 0.000 0.298 124 G HA3 0.388 4.348 3.960 -0.000 0.000 0.298 124 G C -0.929 173.163 174.900 -1.346 0.000 1.211 124 G CA -0.189 43.623 45.100 -2.148 0.000 1.001 124 G HN 0.400 nan 8.290 nan 0.000 0.561 125 V N 1.817 120.900 119.914 -1.384 0.000 2.347 125 V HA 0.354 4.474 4.120 -0.000 0.000 0.280 125 V C 0.212 176.074 176.094 -0.387 0.000 1.021 125 V CA -0.751 61.074 62.300 -0.792 0.000 0.847 125 V CB 1.533 32.901 31.823 -0.759 0.000 0.990 125 V HN 0.210 nan 8.190 nan 0.000 0.444 126 L N 4.959 126.151 121.223 -0.051 0.000 2.331 126 L HA 0.442 4.782 4.340 -0.000 0.000 0.278 126 L C 0.621 177.566 176.870 0.125 0.000 1.106 126 L CA -0.018 54.873 54.840 0.085 0.000 0.824 126 L CB 1.379 43.496 42.059 0.097 0.000 1.142 126 L HN 0.806 nan 8.230 nan 0.000 0.443 127 T N -0.835 113.833 114.554 0.190 0.000 3.331 127 T HA 0.432 4.782 4.350 -0.000 0.000 0.381 127 T C -0.263 174.662 174.700 0.375 0.000 1.656 127 T CA -0.678 61.609 62.100 0.313 0.000 1.453 127 T CB 0.022 69.022 68.868 0.219 0.000 1.066 127 T HN 0.441 nan 8.240 nan 0.000 0.655 128 C N 1.831 121.300 119.300 0.281 0.000 2.407 128 C HA 0.585 5.045 4.460 -0.000 0.000 0.366 128 C C 1.823 176.743 174.990 -0.116 0.000 1.213 128 C CA -0.890 58.178 59.018 0.083 0.000 2.011 128 C CB 0.823 28.583 27.740 0.033 0.000 2.306 128 C HN 0.880 nan 8.230 nan 0.000 0.527 129 L N 0.684 121.828 121.223 -0.131 0.000 2.470 129 L HA 0.152 4.492 4.340 -0.000 0.000 0.219 129 L C 1.114 177.889 176.870 -0.159 0.000 1.071 129 L CA 0.761 55.470 54.840 -0.218 0.000 0.850 129 L CB -0.375 41.600 42.059 -0.139 0.000 1.040 129 L HN 0.901 nan 8.230 nan 0.000 0.475 130 T N -5.568 108.930 114.554 -0.093 0.000 2.916 130 T HA 0.296 4.646 4.350 -0.000 0.000 0.292 130 T C 0.102 174.775 174.700 -0.044 0.000 1.055 130 T CA -0.672 61.389 62.100 -0.066 0.000 1.009 130 T CB 2.162 71.002 68.868 -0.047 0.000 1.118 130 T HN -0.169 nan 8.240 nan 0.000 0.497 131 D N 0.162 120.543 120.400 -0.032 0.000 2.144 131 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 131 D C 1.858 178.148 176.300 -0.015 0.000 0.984 131 D CA 0.885 54.876 54.000 -0.015 0.000 0.834 131 D CB 0.051 40.846 40.800 -0.008 0.000 0.955 131 D HN 0.715 nan 8.370 nan 0.000 0.465 132 E N 0.793 120.981 120.200 -0.019 0.000 2.085 132 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 132 E C 1.804 178.389 176.600 -0.025 0.000 0.994 132 E CA 1.158 57.547 56.400 -0.019 0.000 0.801 132 E CB 0.001 29.691 29.700 -0.016 0.000 0.743 132 E HN 0.415 nan 8.360 nan 0.000 0.453 133 Q N -0.300 119.483 119.800 -0.028 0.000 2.124 133 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 133 Q C 2.137 178.105 176.000 -0.053 0.000 0.977 133 Q CA 1.618 57.400 55.803 -0.035 0.000 0.850 133 Q CB -0.138 28.584 28.738 -0.028 0.000 0.901 133 Q HN 0.327 nan 8.270 nan 0.000 0.429 134 A N 0.901 123.699 122.820 -0.036 0.000 1.929 134 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 134 A C 1.777 179.331 177.584 -0.050 0.000 1.176 134 A CA 1.195 53.210 52.037 -0.037 0.000 0.628 134 A CB -0.275 18.728 19.000 0.005 0.000 0.816 134 A HN 0.301 nan 8.150 nan 0.000 0.444 135 E N -0.141 120.037 120.200 -0.036 0.000 2.077 135 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 135 E C 2.309 178.878 176.600 -0.052 0.000 0.989 135 E CA 0.981 57.361 56.400 -0.034 0.000 0.800 135 E CB -0.275 29.413 29.700 -0.020 0.000 0.746 135 E HN 0.608 nan 8.360 nan 0.000 0.452 136 A N 1.210 123.996 122.820 -0.056 0.000 1.933 136 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 136 A C 1.987 179.507 177.584 -0.107 0.000 1.175 136 A CA 1.201 53.203 52.037 -0.059 0.000 0.628 136 A CB -0.282 18.693 19.000 -0.042 0.000 0.814 136 A HN 0.047 nan 8.150 nan 0.000 0.444 137 R N -0.883 119.507 120.500 -0.183 0.000 2.313 137 R HA 0.241 4.581 4.340 -0.000 0.000 0.199 137 R C 1.327 177.456 176.300 -0.286 0.000 0.958 137 R CA 0.578 56.455 56.100 -0.372 0.000 1.047 137 R CB -0.015 29.890 30.300 -0.658 0.000 0.955 137 R HN 0.441 nan 8.270 nan 0.000 0.481 138 A N -0.260 122.464 122.820 -0.160 0.000 2.430 138 A HA 0.348 4.668 4.320 -0.000 0.000 0.243 138 A C 1.206 178.742 177.584 -0.080 0.000 1.254 138 A CA 0.305 52.272 52.037 -0.117 0.000 0.914 138 A CB 0.233 19.190 19.000 -0.070 0.000 0.998 138 A HN 0.295 nan 8.150 nan 0.000 0.515 139 G N -0.534 108.224 108.800 -0.069 0.000 2.153 139 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 139 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 139 G C 0.687 175.576 174.900 -0.020 0.000 0.994 139 G CA 0.634 45.716 45.100 -0.029 0.000 0.698 139 G HN 0.494 nan 8.290 nan 0.000 0.521 140 L N -0.110 121.097 121.223 -0.026 0.000 2.509 140 L HA 0.279 4.619 4.340 -0.000 0.000 0.222 140 L C 0.942 177.806 176.870 -0.011 0.000 1.123 140 L CA 0.089 54.919 54.840 -0.017 0.000 0.856 140 L CB 0.014 42.063 42.059 -0.018 0.000 0.985 140 L HN 0.195 nan 8.230 nan 0.000 0.456 141 I N 0.253 120.816 120.570 -0.011 0.000 2.304 141 I HA 0.048 4.218 4.170 -0.000 0.000 0.291 141 I C 1.268 177.386 176.117 0.001 0.000 1.018 141 I CA 0.032 61.329 61.300 -0.005 0.000 1.260 141 I CB 1.240 39.236 38.000 -0.006 0.000 1.390 141 I HN 0.049 nan 8.210 nan 0.000 0.475 142 E N 5.582 125.784 120.200 0.002 0.000 2.086 142 E HA -0.224 4.126 4.350 -0.000 0.000 0.205 142 E C 1.884 178.490 176.600 0.010 0.000 1.027 142 E CA 2.487 58.890 56.400 0.005 0.000 0.830 142 E CB 0.052 29.755 29.700 0.004 0.000 0.751 142 E HN 0.863 nan 8.360 nan 0.000 0.456 143 G N -0.979 107.828 108.800 0.011 0.000 2.762 143 G HA2 0.028 3.988 3.960 -0.000 0.000 0.209 143 G HA3 0.028 3.988 3.960 -0.000 0.000 0.209 143 G C 0.154 175.068 174.900 0.022 0.000 1.134 143 G CA -0.378 44.731 45.100 0.015 0.000 0.781 143 G HN 0.012 nan 8.290 nan 0.000 0.528 144 K N 1.119 121.531 120.400 0.020 0.000 2.322 144 K HA 0.406 4.726 4.320 -0.000 0.000 0.283 144 K C 0.794 177.420 176.600 0.044 0.000 1.042 144 K CA -0.196 56.107 56.287 0.027 0.000 0.958 144 K CB 0.701 33.210 32.500 0.014 0.000 0.984 144 K HN 0.175 nan 8.250 nan 0.000 0.473 145 M N 0.749 120.394 119.600 0.074 0.000 7.319 145 M HA -0.363 4.117 4.480 -0.000 0.000 0.095 145 M C 0.416 176.833 176.300 0.195 0.000 0.480 145 M CA 1.488 56.871 55.300 0.139 0.000 1.311 145 M CB -1.568 31.082 32.600 0.083 0.000 0.421 145 M HN 0.929 nan 8.290 nan 0.000 0.241 146 H N -0.229 118.871 119.070 0.050 0.000 2.960 146 H HA 0.474 5.030 4.556 -0.000 0.000 0.323 146 H C -1.406 173.949 175.328 0.045 0.000 1.326 146 H CA -0.922 55.140 56.048 0.024 0.000 1.124 146 H CB 0.911 30.667 29.762 -0.011 0.000 1.853 146 H HN 0.639 nan 8.280 nan 0.000 0.536 147 N N 0.791 119.493 118.700 0.004 0.000 2.402 147 N HA 0.032 4.772 4.740 -0.000 0.000 0.252 147 N C 0.672 176.065 175.510 -0.195 0.000 1.118 147 N CA 0.160 53.149 53.050 -0.103 0.000 0.945 147 N CB -0.229 38.220 38.487 -0.064 0.000 1.147 147 N HN 0.553 nan 8.380 nan 0.000 0.495 148 H N 2.065 120.790 119.070 -0.574 0.000 2.489 148 H HA -0.089 4.467 4.556 -0.000 0.000 0.293 148 H C 1.518 175.998 175.328 -1.413 0.000 1.066 148 H CA 0.897 56.435 56.048 -0.850 0.000 1.305 148 H CB 0.432 29.730 29.762 -0.774 0.000 1.386 148 H HN 0.691 nan 8.280 nan 0.000 0.551 149 G N 1.038 109.277 108.800 -0.935 0.000 2.442 149 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 149 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 149 G C 1.473 176.199 174.900 -0.290 0.000 1.141 149 G CA 0.695 45.425 45.100 -0.617 0.000 0.763 149 G HN 0.476 nan 8.290 nan 0.000 0.554 150 E N 0.558 120.631 120.200 -0.210 0.000 2.077 150 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 150 E C 2.131 178.708 176.600 -0.038 0.000 0.989 150 E CA 1.059 57.428 56.400 -0.053 0.000 0.800 150 E CB -0.110 29.589 29.700 -0.001 0.000 0.746 150 E HN 0.295 nan 8.360 nan 0.000 0.452 151 D N 0.045 120.355 120.400 -0.150 0.000 2.149 151 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 151 D C 1.638 177.979 176.300 0.069 0.000 0.990 151 D CA 0.807 54.763 54.000 -0.072 0.000 0.839 151 D CB -0.257 40.456 40.800 -0.146 0.000 0.948 151 D HN 0.325 nan 8.370 nan 0.000 0.460 152 W N 1.238 122.550 121.300 0.021 0.000 2.388 152 W HA 0.129 4.789 4.660 0.000 0.000 0.294 152 W C 2.516 179.014 176.519 -0.034 0.000 1.212 152 W CA 0.771 58.116 57.345 0.000 0.000 1.271 152 W CB -1.465 28.004 29.460 0.016 0.000 1.126 152 W HN 0.015 nan 8.180 nan 0.000 0.535 153 G N 0.685 109.595 108.800 0.183 0.000 2.446 153 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 153 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 153 G C 1.816 176.652 174.900 -0.106 0.000 1.168 153 G CA 2.027 47.168 45.100 0.068 0.000 0.771 153 G HN 0.250 nan 8.290 nan 0.000 0.551 154 A N 1.018 123.761 122.820 -0.128 0.000 1.933 154 A HA 0.307 4.627 4.320 -0.000 0.000 0.218 154 A C 2.796 180.145 177.584 -0.392 0.000 1.175 154 A CA 2.159 53.935 52.037 -0.434 0.000 0.628 154 A CB -0.684 18.282 19.000 -0.056 0.000 0.814 154 A HN 0.761 nan 8.150 nan 0.000 0.444 155 A N -0.012 122.716 122.820 -0.153 0.000 1.873 155 A HA 0.173 4.493 4.320 -0.000 0.000 0.215 155 A C 2.525 180.010 177.584 -0.165 0.000 1.186 155 A CA 2.045 54.010 52.037 -0.121 0.000 0.616 155 A CB -1.090 17.927 19.000 0.028 0.000 0.823 155 A HN 1.057 nan 8.150 nan 0.000 0.442 156 A N -0.499 122.250 122.820 -0.118 0.000 1.908 156 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 156 A C 2.247 179.728 177.584 -0.173 0.000 1.181 156 A CA 2.000 53.972 52.037 -0.109 0.000 0.627 156 A CB -0.997 17.972 19.000 -0.052 0.000 0.818 156 A HN 0.420 nan 8.150 nan 0.000 0.445 157 V N -0.059 119.688 119.914 -0.279 0.000 2.307 157 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 157 V C 2.542 178.435 176.094 -0.335 0.000 1.045 157 V CA 2.309 64.428 62.300 -0.301 0.000 1.024 157 V CB -0.760 30.775 31.823 -0.480 0.000 0.651 157 V HN 0.804 nan 8.190 nan 0.000 0.449 158 E N -0.225 119.644 120.200 -0.552 0.000 2.031 158 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 158 E C 2.284 178.647 176.600 -0.394 0.000 0.994 158 E CA 1.515 57.442 56.400 -0.789 0.000 0.800 158 E CB -0.100 28.952 29.700 -1.079 0.000 0.752 158 E HN 0.343 nan 8.360 nan 0.000 0.447 159 M N 0.240 119.699 119.600 -0.236 0.000 2.229 159 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 159 M C 2.223 178.510 176.300 -0.021 0.000 1.063 159 M CA 1.275 56.533 55.300 -0.069 0.000 1.114 159 M CB -0.799 31.768 32.600 -0.056 0.000 1.387 159 M HN 0.248 nan 8.290 nan 0.000 0.420 160 A N -1.127 121.652 122.820 -0.069 0.000 2.208 160 A HA 0.040 4.360 4.320 -0.000 0.000 0.209 160 A C 1.994 179.568 177.584 -0.017 0.000 1.161 160 A CA 1.260 53.274 52.037 -0.037 0.000 0.782 160 A CB -0.377 18.593 19.000 -0.051 0.000 0.816 160 A HN 0.459 nan 8.150 nan 0.000 0.477 161 T N -1.597 112.934 114.554 -0.038 0.000 3.125 161 T HA 0.073 4.423 4.350 -0.000 0.000 0.252 161 T C 1.803 176.481 174.700 -0.036 0.000 0.981 161 T CA 0.646 62.739 62.100 -0.012 0.000 1.069 161 T CB -0.003 68.877 68.868 0.020 0.000 1.091 161 T HN 0.448 nan 8.240 nan 0.000 0.460 162 K N 0.876 121.190 120.400 -0.144 0.000 2.127 162 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 162 K C 0.591 176.912 176.600 -0.466 0.000 1.047 162 K CA 1.681 57.753 56.287 -0.358 0.000 0.927 162 K CB -0.249 31.837 32.500 -0.690 0.000 0.716 162 K HN 0.350 nan 8.250 nan 0.000 0.450 163 F N 0.862 120.816 119.950 0.006 0.000 2.647 163 F HA 0.214 4.741 4.527 -0.000 0.000 0.300 163 F C 0.344 176.145 175.800 0.002 0.000 1.106 163 F CA -1.151 56.851 58.000 0.003 0.000 1.313 163 F CB 0.038 39.031 39.000 -0.012 0.000 1.007 163 F HN -0.087 nan 8.300 nan 0.000 0.536 164 N N 0.000 118.762 118.700 0.103 0.000 1.763 164 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 164 N CA 0.000 53.092 53.050 0.070 0.000 0.885 164 N CB 0.000 38.511 38.487 0.040 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667