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 1uw9_1_T DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFAEADKA DATA SEQUENCE YVSNESAIRF GSVSCLYYDN RYWTMWKLPM FGCRDPMQVL REIVACTKAF DATA SEQUENCE PDAYVRLVAF DNQKQVQIMG FLVQRPKSAR DWQPANKRSV 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 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 M N 2.979 122.618 119.600 0.065 0.000 2.367 2 M HA 0.589 5.069 4.480 -0.000 0.000 0.339 2 M C -0.434 175.933 176.300 0.110 0.000 1.177 2 M CA -0.757 54.590 55.300 0.078 0.000 1.068 2 M CB 1.508 34.163 32.600 0.093 0.000 1.602 2 M HN 0.391 nan 8.290 nan 0.000 0.457 3 V N 2.385 122.358 119.914 0.097 0.000 2.370 3 V HA 0.259 4.379 4.120 -0.000 0.000 0.283 3 V C -0.412 175.779 176.094 0.161 0.000 1.023 3 V CA -0.876 61.496 62.300 0.121 0.000 0.857 3 V CB 1.574 33.438 31.823 0.068 0.000 0.985 3 V HN 0.800 nan 8.190 nan 0.000 0.443 4 W N 4.490 125.802 121.300 0.019 0.000 2.446 4 W HA 0.140 4.800 4.660 -0.000 0.000 0.316 4 W C 0.525 177.054 176.519 0.017 0.000 1.376 4 W CA 0.083 57.444 57.345 0.026 0.000 1.300 4 W CB 1.162 30.647 29.460 0.042 0.000 1.351 4 W HN 0.599 nan 8.180 nan 0.000 0.530 5 T N 7.965 122.329 114.554 -0.317 0.000 2.851 5 T HA 0.121 4.471 4.350 -0.000 0.000 0.298 5 T C -1.047 173.578 174.700 -0.126 0.000 0.977 5 T CA -1.307 60.677 62.100 -0.193 0.000 1.126 5 T CB 1.312 70.041 68.868 -0.232 0.000 0.916 5 T HN 0.376 nan 8.240 nan 0.000 0.529 6 P HA 0.174 nan 4.420 nan 0.000 0.251 6 P C -0.275 177.013 177.300 -0.019 0.000 1.223 6 P CA 0.102 63.213 63.100 0.019 0.000 0.796 6 P CB 0.241 31.964 31.700 0.038 0.000 1.068 7 V N 0.280 120.162 119.914 -0.053 0.000 2.864 7 V HA 0.308 4.428 4.120 -0.000 0.000 0.314 7 V C 0.322 176.365 176.094 -0.086 0.000 1.073 7 V CA -1.010 61.257 62.300 -0.055 0.000 0.956 7 V CB 1.955 33.747 31.823 -0.051 0.000 1.023 7 V HN -0.072 nan 8.190 nan 0.000 0.435 8 N N 3.059 121.714 118.700 -0.075 0.000 2.415 8 N HA 0.171 4.911 4.740 -0.000 0.000 0.250 8 N C -0.244 175.247 175.510 -0.032 0.000 1.127 8 N CA 0.180 53.208 53.050 -0.037 0.000 0.945 8 N CB 0.368 38.843 38.487 -0.021 0.000 1.196 8 N HN 0.763 nan 8.380 nan 0.000 0.499 9 N N 2.214 120.899 118.700 -0.024 0.000 2.497 9 N HA 0.032 4.772 4.740 -0.000 0.000 0.284 9 N C -0.634 174.903 175.510 0.046 0.000 1.459 9 N CA -0.380 52.656 53.050 -0.024 0.000 0.899 9 N CB 0.406 38.818 38.487 -0.125 0.000 1.316 9 N HN 0.221 nan 8.380 nan 0.000 0.500 10 K N 0.944 121.390 120.400 0.076 0.000 2.436 10 K HA 0.091 4.411 4.320 -0.000 0.000 0.275 10 K C 0.311 177.027 176.600 0.193 0.000 0.999 10 K CA 0.333 56.648 56.287 0.046 0.000 0.980 10 K CB 0.874 33.310 32.500 -0.106 0.000 0.919 10 K HN 0.236 nan 8.250 nan 0.000 0.484 11 M N 1.147 120.839 119.600 0.152 0.000 2.872 11 M HA 0.387 4.867 4.480 -0.000 0.000 0.290 11 M C -0.102 176.341 176.300 0.238 0.000 1.180 11 M CA -0.553 54.867 55.300 0.199 0.000 0.839 11 M CB 0.456 33.144 32.600 0.146 0.000 1.667 11 M HN 0.518 nan 8.290 nan 0.000 0.512 12 F N 0.454 120.507 119.950 0.171 0.000 2.538 12 F HA 0.191 4.718 4.527 -0.000 0.000 0.390 12 F C 0.231 176.074 175.800 0.071 0.000 1.448 12 F CA -0.038 58.035 58.000 0.122 0.000 1.115 12 F CB 0.488 39.552 39.000 0.108 0.000 1.268 12 F HN 0.530 nan 8.300 nan 0.000 0.515 13 E N -0.973 119.322 120.200 0.158 0.000 3.295 13 E HA -0.249 4.101 4.350 -0.000 0.000 0.276 13 E C 0.025 176.690 176.600 0.109 0.000 1.444 13 E CA 1.205 57.656 56.400 0.085 0.000 1.960 13 E CB -1.077 28.608 29.700 -0.024 0.000 1.995 13 E HN 0.174 nan 8.360 nan 0.000 0.507 14 T N 1.054 115.590 114.554 -0.030 0.000 2.822 14 T HA 0.193 4.543 4.350 -0.000 0.000 0.288 14 T C 0.931 175.564 174.700 -0.112 0.000 0.991 14 T CA 1.331 63.302 62.100 -0.215 0.000 1.176 14 T CB -0.614 67.972 68.868 -0.470 0.000 0.951 14 T HN 0.442 nan 8.240 nan 0.000 0.526 15 F N 0.127 120.154 119.950 0.128 0.000 2.544 15 F HA -0.314 4.213 4.527 -0.000 0.000 0.389 15 F C 2.004 177.893 175.800 0.148 0.000 0.588 15 F CA 0.409 58.462 58.000 0.088 0.000 1.461 15 F CB -2.112 36.864 39.000 -0.040 0.000 1.995 15 F HN 0.665 nan 8.300 nan 0.000 0.282 16 S N -0.909 115.013 115.700 0.371 0.000 2.515 16 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 16 S C 0.901 175.624 174.600 0.206 0.000 0.987 16 S CA 0.974 59.346 58.200 0.285 0.000 0.936 16 S CB -0.386 62.984 63.200 0.283 0.000 0.766 16 S HN 0.524 nan 8.310 nan 0.000 0.528 17 Y N 1.451 121.879 120.300 0.214 0.000 2.466 17 Y HA 0.484 5.034 4.550 -0.000 0.000 0.272 17 Y C 0.825 176.834 175.900 0.180 0.000 1.169 17 Y CA -0.568 57.660 58.100 0.213 0.000 1.285 17 Y CB -0.095 38.471 38.460 0.177 0.000 1.078 17 Y HN 0.218 nan 8.280 nan 0.000 0.523 18 L N 0.455 121.837 121.223 0.265 0.000 2.387 18 L HA 0.391 4.731 4.340 -0.000 0.000 0.266 18 L C -2.039 174.900 176.870 0.115 0.000 1.059 18 L CA -2.285 52.648 54.840 0.156 0.000 0.801 18 L CB 0.414 42.523 42.059 0.083 0.000 1.223 18 L HN -0.156 nan 8.230 nan 0.000 0.456 19 P HA 0.102 nan 4.420 nan 0.000 0.268 19 P C -2.465 174.860 177.300 0.042 0.000 1.208 19 P CA -0.739 62.398 63.100 0.062 0.000 0.777 19 P CB -0.319 31.402 31.700 0.035 0.000 0.875 20 P HA -0.005 nan 4.420 nan 0.000 0.264 20 P C -0.339 176.954 177.300 -0.011 0.000 1.183 20 P CA 0.480 63.598 63.100 0.031 0.000 0.763 20 P CB 0.196 31.926 31.700 0.049 0.000 0.807 21 L N 2.591 123.791 121.223 -0.039 0.000 2.455 21 L HA 0.115 4.455 4.340 -0.000 0.000 0.272 21 L C 1.492 178.334 176.870 -0.047 0.000 1.174 21 L CA -0.217 54.571 54.840 -0.088 0.000 0.869 21 L CB -0.067 41.902 42.059 -0.150 0.000 1.130 21 L HN 0.475 nan 8.230 nan 0.000 0.474 22 T N -1.862 112.659 114.554 -0.055 0.000 2.766 22 T HA 0.030 4.380 4.350 -0.000 0.000 0.295 22 T C 0.849 175.534 174.700 -0.026 0.000 1.024 22 T CA -0.757 61.323 62.100 -0.033 0.000 1.018 22 T CB 0.985 69.832 68.868 -0.035 0.000 1.002 22 T HN 0.509 nan 8.240 nan 0.000 0.532 23 D N -0.018 120.376 120.400 -0.011 0.000 2.149 23 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 23 D C 1.858 178.156 176.300 -0.003 0.000 0.990 23 D CA 1.419 55.419 54.000 0.000 0.000 0.839 23 D CB -0.244 40.556 40.800 0.000 0.000 0.948 23 D HN 0.882 nan 8.370 nan 0.000 0.460 24 E N 0.397 120.588 120.200 -0.015 0.000 2.110 24 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 24 E C 1.936 178.513 176.600 -0.038 0.000 0.988 24 E CA 0.845 57.233 56.400 -0.020 0.000 0.804 24 E CB 0.137 29.822 29.700 -0.025 0.000 0.745 24 E HN 0.305 nan 8.360 nan 0.000 0.458 25 Q N 0.002 119.762 119.800 -0.066 0.000 2.119 25 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 25 Q C 2.263 178.189 176.000 -0.123 0.000 0.972 25 Q CA 1.220 56.948 55.803 -0.125 0.000 0.847 25 Q CB 0.027 28.659 28.738 -0.176 0.000 0.903 25 Q HN 0.388 nan 8.270 nan 0.000 0.433 26 I N 0.519 121.059 120.570 -0.050 0.000 2.202 26 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 26 I C 2.413 178.592 176.117 0.104 0.000 1.091 26 I CA 0.952 62.291 61.300 0.064 0.000 1.368 26 I CB -0.390 37.694 38.000 0.140 0.000 1.058 26 I HN 0.157 nan 8.210 nan 0.000 0.410 27 A N 0.761 123.617 122.820 0.059 0.000 1.940 27 A HA -0.228 4.091 4.320 -0.000 0.000 0.219 27 A C 2.520 180.141 177.584 0.063 0.000 1.176 27 A CA 2.035 54.109 52.037 0.061 0.000 0.631 27 A CB -0.876 18.144 19.000 0.034 0.000 0.814 27 A HN 0.456 nan 8.150 nan 0.000 0.446 28 A N -1.355 121.481 122.820 0.028 0.000 1.933 28 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 28 A C 2.114 179.744 177.584 0.077 0.000 1.175 28 A CA 1.638 53.689 52.037 0.024 0.000 0.628 28 A CB -0.401 18.576 19.000 -0.038 0.000 0.814 28 A HN 0.493 nan 8.150 nan 0.000 0.444 29 Q N -0.280 119.571 119.800 0.084 0.000 2.119 29 Q HA -0.078 4.262 4.340 -0.000 0.000 0.201 29 Q C 2.324 178.515 176.000 0.319 0.000 0.972 29 Q CA 1.516 57.447 55.803 0.213 0.000 0.847 29 Q CB -0.809 28.052 28.738 0.206 0.000 0.903 29 Q HN 0.488 nan 8.270 nan 0.000 0.433 30 V N 1.894 121.959 119.914 0.251 0.000 2.343 30 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 30 V C 1.731 177.920 176.094 0.159 0.000 1.051 30 V CA 1.884 64.304 62.300 0.199 0.000 1.036 30 V CB -0.546 31.363 31.823 0.143 0.000 0.654 30 V HN 0.234 nan 8.190 nan 0.000 0.451 31 D N -0.939 119.545 120.400 0.140 0.000 2.149 31 D HA -0.210 4.430 4.640 -0.000 0.000 0.198 31 D C 1.953 178.335 176.300 0.136 0.000 0.990 31 D CA 1.453 55.519 54.000 0.109 0.000 0.839 31 D CB -0.269 40.585 40.800 0.091 0.000 0.948 31 D HN 0.537 nan 8.370 nan 0.000 0.460 32 Y N 1.288 121.623 120.300 0.058 0.000 2.181 32 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 32 Y C 2.238 178.160 175.900 0.038 0.000 1.146 32 Y CA 0.890 59.023 58.100 0.056 0.000 1.164 32 Y CB -0.403 38.139 38.460 0.137 0.000 0.982 32 Y HN -0.070 nan 8.280 nan 0.000 0.515 33 I N -1.406 119.268 120.570 0.173 0.000 2.127 33 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 33 I C 2.220 178.296 176.117 -0.069 0.000 1.075 33 I CA 1.492 62.888 61.300 0.159 0.000 1.334 33 I CB -0.680 37.462 38.000 0.237 0.000 1.040 33 I HN 0.013 nan 8.210 nan 0.000 0.405 34 V N 0.974 120.867 119.914 -0.034 0.000 2.307 34 V HA -0.263 3.856 4.120 -0.000 0.000 0.245 34 V C 2.730 178.727 176.094 -0.161 0.000 1.045 34 V CA 1.875 64.137 62.300 -0.064 0.000 1.024 34 V CB -1.051 30.767 31.823 -0.008 0.000 0.651 34 V HN 0.500 nan 8.190 nan 0.000 0.449 35 A N 0.267 122.977 122.820 -0.183 0.000 1.948 35 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 35 A C 1.959 179.301 177.584 -0.402 0.000 1.177 35 A CA 2.107 54.007 52.037 -0.227 0.000 0.636 35 A CB -0.574 18.329 19.000 -0.162 0.000 0.815 35 A HN 0.630 nan 8.150 nan 0.000 0.449 36 N N -1.110 117.163 118.700 -0.713 0.000 2.336 36 N HA 0.115 4.855 4.740 -0.000 0.000 0.189 36 N C 1.031 176.006 175.510 -0.891 0.000 1.113 36 N CA 0.871 53.275 53.050 -1.077 0.000 0.858 36 N CB 0.333 37.472 38.487 -2.248 0.000 0.970 36 N HN 0.627 nan 8.380 nan 0.000 0.471 37 G N 0.798 109.296 108.800 -0.503 0.000 2.176 37 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.252 37 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.252 37 G C -0.225 174.636 174.900 -0.064 0.000 1.024 37 G CA -0.162 44.803 45.100 -0.226 0.000 0.755 37 G HN 0.214 nan 8.290 nan 0.000 0.507 38 W N -0.567 120.727 121.300 -0.009 0.000 2.183 38 W HA 0.656 5.316 4.660 -0.000 0.000 0.348 38 W C 0.803 177.342 176.519 0.034 0.000 1.257 38 W CA -1.624 55.731 57.345 0.016 0.000 1.324 38 W CB 0.209 29.658 29.460 -0.017 0.000 1.144 38 W HN 0.069 nan 8.180 nan 0.000 0.622 39 I N 4.218 124.977 120.570 0.314 0.000 2.301 39 I HA 0.134 4.304 4.170 -0.000 0.000 0.292 39 I C -1.946 174.219 176.117 0.081 0.000 1.046 39 I CA -1.844 59.566 61.300 0.182 0.000 1.282 39 I CB 0.432 38.565 38.000 0.223 0.000 1.409 39 I HN -0.180 nan 8.210 nan 0.000 0.484 40 P HA 0.188 nan 4.420 nan 0.000 0.274 40 P C -0.774 176.503 177.300 -0.037 0.000 1.231 40 P CA -0.426 62.665 63.100 -0.016 0.000 0.790 40 P CB 1.054 32.767 31.700 0.021 0.000 0.951 41 C N 3.069 122.329 119.300 -0.066 0.000 3.171 41 C HA 0.567 5.027 4.460 -0.000 0.000 0.336 41 C C -1.477 173.528 174.990 0.025 0.000 1.198 41 C CA -0.499 58.531 59.018 0.021 0.000 1.319 41 C CB 0.218 28.032 27.740 0.124 0.000 1.682 41 C HN 0.452 nan 8.230 nan 0.000 0.497 42 L N 3.805 125.120 121.223 0.153 0.000 2.334 42 L HA 0.713 5.053 4.340 -0.000 0.000 0.273 42 L C -0.155 176.893 176.870 0.297 0.000 1.013 42 L CA -0.161 54.779 54.840 0.167 0.000 0.816 42 L CB 1.681 43.826 42.059 0.143 0.000 1.278 42 L HN 0.666 nan 8.230 nan 0.000 0.431 43 E N 2.164 122.536 120.200 0.288 0.000 2.367 43 E HA 0.640 4.990 4.350 -0.000 0.000 0.273 43 E C -1.588 175.351 176.600 0.564 0.000 0.903 43 E CA -0.657 55.976 56.400 0.388 0.000 0.764 43 E CB 2.983 32.855 29.700 0.286 0.000 1.252 43 E HN 0.388 nan 8.360 nan 0.000 0.446 44 F N -0.667 119.450 119.950 0.279 0.000 2.645 44 F HA 0.913 5.439 4.527 -0.000 0.000 0.310 44 F C -1.526 174.066 175.800 -0.346 0.000 1.102 44 F CA -1.018 56.977 58.000 -0.008 0.000 0.952 44 F CB 1.472 40.368 39.000 -0.173 0.000 1.326 44 F HN 0.521 nan 8.300 nan 0.000 0.456 45 A N 1.269 123.730 122.820 -0.598 0.000 2.566 45 A HA 0.564 4.884 4.320 -0.000 0.000 0.297 45 A C -1.086 176.275 177.584 -0.371 0.000 1.059 45 A CA -0.748 50.834 52.037 -0.759 0.000 0.691 45 A CB 1.283 19.357 19.000 -1.544 0.000 1.282 45 A HN 1.037 nan 8.150 nan 0.000 0.401 46 E N 1.472 121.548 120.200 -0.207 0.000 2.409 46 E HA 0.476 4.826 4.350 -0.000 0.000 0.257 46 E C 1.135 177.726 176.600 -0.014 0.000 1.150 46 E CA -0.083 56.287 56.400 -0.050 0.000 0.942 46 E CB 0.872 30.570 29.700 -0.003 0.000 0.979 46 E HN 0.917 nan 8.360 nan 0.000 0.447 47 A N 2.483 125.370 122.820 0.111 0.000 1.917 47 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 47 A C 1.610 179.260 177.584 0.111 0.000 1.182 47 A CA 2.038 54.216 52.037 0.234 0.000 0.633 47 A CB -0.743 18.407 19.000 0.250 0.000 0.819 47 A HN 0.756 nan 8.150 nan 0.000 0.448 48 D N -0.450 119.990 120.400 0.068 0.000 2.309 48 D HA -0.056 4.584 4.640 -0.000 0.000 0.212 48 D C 1.075 177.384 176.300 0.016 0.000 0.968 48 D CA 0.897 54.930 54.000 0.055 0.000 0.882 48 D CB 0.018 40.846 40.800 0.046 0.000 0.918 48 D HN 0.334 nan 8.370 nan 0.000 0.503 49 K N -0.164 120.200 120.400 -0.059 0.000 2.455 49 K HA 0.351 4.671 4.320 -0.000 0.000 0.206 49 K C 1.035 177.521 176.600 -0.190 0.000 1.027 49 K CA -0.120 56.106 56.287 -0.100 0.000 1.113 49 K CB 1.315 33.730 32.500 -0.141 0.000 0.850 49 K HN -0.033 nan 8.250 nan 0.000 0.503 50 A N 0.026 122.708 122.820 -0.230 0.000 1.911 50 A HA 0.090 4.410 4.320 -0.000 0.000 0.212 50 A C 0.366 177.813 177.584 -0.229 0.000 1.189 50 A CA 0.739 52.536 52.037 -0.401 0.000 0.639 50 A CB -0.018 18.446 19.000 -0.894 0.000 0.839 50 A HN 0.192 nan 8.150 nan 0.000 0.449 51 Y N -1.564 118.716 120.300 -0.034 0.000 2.387 51 Y HA 0.465 5.015 4.550 -0.000 0.000 0.336 51 Y C 0.481 176.354 175.900 -0.044 0.000 1.067 51 Y CA -0.999 57.043 58.100 -0.096 0.000 1.114 51 Y CB 1.431 39.811 38.460 -0.133 0.000 1.208 51 Y HN -0.088 nan 8.280 nan 0.000 0.458 52 V N 3.736 123.702 119.914 0.087 0.000 2.681 52 V HA 0.030 4.150 4.120 -0.000 0.000 0.306 52 V C 0.127 176.261 176.094 0.067 0.000 1.077 52 V CA 1.008 63.319 62.300 0.018 0.000 1.224 52 V CB 0.076 31.810 31.823 -0.149 0.000 0.879 52 V HN 0.921 nan 8.190 nan 0.000 0.494 53 S N 4.465 120.231 115.700 0.110 0.000 2.794 53 S HA 0.560 5.030 4.470 -0.000 0.000 0.299 53 S C -0.140 174.564 174.600 0.173 0.000 1.179 53 S CA -0.796 57.477 58.200 0.122 0.000 0.838 53 S CB 1.933 65.191 63.200 0.097 0.000 1.206 53 S HN 0.590 nan 8.310 nan 0.000 0.523 54 N N 0.485 119.265 118.700 0.134 0.000 2.159 54 N HA 0.089 4.829 4.740 -0.000 0.000 0.217 54 N C 1.257 176.791 175.510 0.040 0.000 1.223 54 N CA 0.313 53.438 53.050 0.124 0.000 0.896 54 N CB 0.274 38.818 38.487 0.096 0.000 1.064 54 N HN 0.814 nan 8.380 nan 0.000 0.518 55 E N 0.863 121.086 120.200 0.038 0.000 2.160 55 E HA -0.100 4.249 4.350 -0.000 0.000 0.195 55 E C 0.929 177.466 176.600 -0.104 0.000 0.991 55 E CA 1.147 57.535 56.400 -0.018 0.000 0.810 55 E CB -0.347 29.358 29.700 0.007 0.000 0.742 55 E HN -0.034 nan 8.360 nan 0.000 0.466 56 S N 1.162 116.793 115.700 -0.115 0.000 2.447 56 S HA 0.063 4.533 4.470 -0.000 0.000 0.233 56 S C 1.989 176.080 174.600 -0.848 0.000 1.006 56 S CA 0.795 58.803 58.200 -0.320 0.000 0.957 56 S CB -0.203 62.896 63.200 -0.169 0.000 0.773 56 S HN 0.552 nan 8.310 nan 0.000 0.507 57 A N 1.250 123.569 122.820 -0.834 0.000 2.178 57 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 57 A C 1.872 179.107 177.584 -0.583 0.000 1.157 57 A CA 0.598 51.982 52.037 -1.087 0.000 0.689 57 A CB -0.668 18.086 19.000 -0.410 0.000 0.787 57 A HN 0.544 nan 8.150 nan 0.000 0.465 58 I N -0.733 119.617 120.570 -0.366 0.000 2.423 58 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 58 I C 2.113 178.133 176.117 -0.162 0.000 1.151 58 I CA 1.193 62.377 61.300 -0.193 0.000 1.421 58 I CB -0.052 37.874 38.000 -0.125 0.000 1.079 58 I HN 0.324 nan 8.210 nan 0.000 0.431 59 R N -0.415 119.935 120.500 -0.249 0.000 2.310 59 R HA 0.142 4.482 4.340 -0.000 0.000 0.202 59 R C 0.117 176.511 176.300 0.157 0.000 0.933 59 R CA 0.008 56.070 56.100 -0.064 0.000 1.054 59 R CB 0.026 30.296 30.300 -0.050 0.000 0.985 59 R HN 0.247 nan 8.270 nan 0.000 0.489 60 F N -0.468 119.421 119.950 -0.101 0.000 2.399 60 F HA 0.347 4.874 4.527 -0.000 0.000 0.328 60 F C 1.606 177.364 175.800 -0.071 0.000 1.084 60 F CA -1.333 56.603 58.000 -0.107 0.000 1.053 60 F CB 1.157 40.070 39.000 -0.146 0.000 1.209 60 F HN -0.011 nan 8.300 nan 0.000 0.502 61 G N 0.110 108.980 108.800 0.118 0.000 2.679 61 G HA2 0.015 3.975 3.960 -0.000 0.000 0.202 61 G HA3 0.015 3.975 3.960 -0.000 0.000 0.202 61 G C -0.090 174.840 174.900 0.051 0.000 1.566 61 G CA -0.457 44.673 45.100 0.050 0.000 1.074 61 G HN 0.510 nan 8.290 nan 0.000 0.564 62 S N 0.529 116.233 115.700 0.008 0.000 3.324 62 S HA 0.249 4.719 4.470 -0.000 0.000 0.229 62 S C 0.704 175.289 174.600 -0.024 0.000 1.417 62 S CA -0.096 58.108 58.200 0.007 0.000 1.211 62 S CB -0.156 63.044 63.200 -0.001 0.000 1.157 62 S HN 0.816 nan 8.310 nan 0.000 0.491 63 V N -1.192 118.690 119.914 -0.053 0.000 2.991 63 V HA 0.287 4.407 4.120 -0.000 0.000 0.355 63 V C 1.241 177.251 176.094 -0.140 0.000 1.384 63 V CA -0.034 62.175 62.300 -0.152 0.000 1.171 63 V CB -0.236 31.408 31.823 -0.298 0.000 1.190 63 V HN 0.508 nan 8.190 nan 0.000 0.540 64 S N -1.047 114.683 115.700 0.051 0.000 2.561 64 S HA 0.030 4.500 4.470 -0.000 0.000 0.225 64 S C 0.912 175.532 174.600 0.033 0.000 0.977 64 S CA 0.315 58.615 58.200 0.167 0.000 0.926 64 S CB -0.948 62.379 63.200 0.213 0.000 0.769 64 S HN 0.628 nan 8.310 nan 0.000 0.533 65 C N 2.480 121.773 119.300 -0.012 0.000 2.419 65 C HA 0.136 4.596 4.460 -0.000 0.000 0.398 65 C C 1.470 176.419 174.990 -0.069 0.000 1.498 65 C CA 0.025 59.022 59.018 -0.035 0.000 1.494 65 C CB -2.065 25.665 27.740 -0.018 0.000 2.485 65 C HN 0.822 nan 8.230 nan 0.000 0.608 66 L N 1.987 123.124 121.223 -0.143 0.000 4.179 66 L HA -0.244 4.096 4.340 -0.000 0.000 0.418 66 L C 0.015 176.721 176.870 -0.274 0.000 1.168 66 L CA 0.493 55.239 54.840 -0.158 0.000 0.972 66 L CB -1.689 40.373 42.059 0.006 0.000 2.005 66 L HN 0.831 nan 8.230 nan 0.000 0.935 67 Y N 0.225 120.226 120.300 -0.499 0.000 2.328 67 Y HA 0.595 5.145 4.550 -0.000 0.000 0.337 67 Y C -0.201 175.297 175.900 -0.669 0.000 1.008 67 Y CA -0.522 57.380 58.100 -0.330 0.000 1.129 67 Y CB 0.731 39.211 38.460 0.033 0.000 1.185 67 Y HN 0.010 nan 8.280 nan 0.000 0.476 68 Y N 3.380 123.335 120.300 -0.576 0.000 2.504 68 Y HA 0.277 4.826 4.550 -0.000 0.000 0.344 68 Y C -0.478 175.119 175.900 -0.506 0.000 1.023 68 Y CA -1.536 56.372 58.100 -0.321 0.000 1.020 68 Y CB 1.253 39.620 38.460 -0.156 0.000 1.282 68 Y HN 0.536 nan 8.280 nan 0.000 0.454 69 D N 2.224 122.613 120.400 -0.019 0.000 2.344 69 D HA 0.102 4.742 4.640 -0.000 0.000 0.244 69 D C -0.011 176.324 176.300 0.058 0.000 1.134 69 D CA 0.383 54.404 54.000 0.035 0.000 0.930 69 D CB 0.637 41.521 40.800 0.140 0.000 1.175 69 D HN 0.700 nan 8.370 nan 0.000 0.437 70 N N 0.373 119.125 118.700 0.087 0.000 2.850 70 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 70 N C 0.914 176.514 175.510 0.151 0.000 1.060 70 N CA 0.555 53.693 53.050 0.146 0.000 0.825 70 N CB -0.856 37.710 38.487 0.132 0.000 1.132 70 N HN 0.477 nan 8.380 nan 0.000 0.564 71 R N -0.609 119.892 120.500 0.001 0.000 2.062 71 R HA 0.033 4.373 4.340 -0.000 0.000 0.226 71 R C 0.127 176.356 176.300 -0.118 0.000 1.125 71 R CA 0.866 56.878 56.100 -0.147 0.000 0.966 71 R CB -0.074 30.055 30.300 -0.285 0.000 0.861 71 R HN 0.169 nan 8.270 nan 0.000 0.433 72 Y N -0.042 120.288 120.300 0.049 0.000 2.526 72 Y HA -0.094 4.456 4.550 -0.000 0.000 0.330 72 Y C 0.398 176.463 175.900 0.275 0.000 1.156 72 Y CA -0.232 57.919 58.100 0.085 0.000 1.419 72 Y CB 0.194 38.687 38.460 0.056 0.000 1.250 72 Y HN 0.016 nan 8.280 nan 0.000 0.540 73 W N 0.450 121.804 121.300 0.090 0.000 2.848 73 W HA 0.463 5.123 4.660 -0.000 0.000 0.396 73 W C -0.311 176.115 176.519 -0.155 0.000 1.553 73 W CA -1.368 55.940 57.345 -0.062 0.000 1.488 73 W CB 0.190 29.602 29.460 -0.079 0.000 1.732 73 W HN 0.132 nan 8.180 nan 0.000 0.681 74 T N 2.376 116.811 114.554 -0.198 0.000 2.806 74 T HA 0.298 4.648 4.350 -0.000 0.000 0.290 74 T C 0.091 174.610 174.700 -0.303 0.000 0.966 74 T CA -0.545 61.289 62.100 -0.444 0.000 1.060 74 T CB 0.480 68.749 68.868 -0.998 0.000 0.927 74 T HN 0.189 nan 8.240 nan 0.000 0.485 75 M N 4.278 123.855 119.600 -0.039 0.000 2.238 75 M HA 0.152 4.632 4.480 -0.000 0.000 0.350 75 M C -0.353 176.163 176.300 0.362 0.000 1.321 75 M CA -0.340 55.054 55.300 0.157 0.000 1.097 75 M CB 0.466 33.132 32.600 0.110 0.000 1.713 75 M HN 0.690 nan 8.290 nan 0.000 0.455 76 W N 8.628 130.122 121.300 0.324 0.000 2.358 76 W HA 0.186 4.846 4.660 -0.000 0.000 0.307 76 W C -0.063 176.566 176.519 0.183 0.000 1.203 76 W CA -0.259 57.289 57.345 0.338 0.000 1.279 76 W CB 0.491 30.103 29.460 0.254 0.000 1.264 76 W HN 0.889 nan 8.180 nan 0.000 0.474 77 K N 1.842 122.023 120.400 -0.365 0.000 1.779 77 K HA -0.307 4.013 4.320 -0.000 0.000 0.128 77 K C -0.283 176.275 176.600 -0.070 0.000 1.288 77 K CA 1.544 57.641 56.287 -0.318 0.000 0.398 77 K CB -1.334 30.893 32.500 -0.456 0.000 0.609 77 K HN 0.540 nan 8.250 nan 0.000 0.874 78 L N 1.077 122.280 121.223 -0.033 0.000 2.309 78 L HA 0.481 4.821 4.340 -0.000 0.000 0.261 78 L C -2.384 174.456 176.870 -0.049 0.000 1.021 78 L CA -2.332 52.514 54.840 0.010 0.000 0.823 78 L CB 1.773 43.871 42.059 0.065 0.000 1.366 78 L HN 0.339 nan 8.230 nan 0.000 0.423 79 P HA 0.080 nan 4.420 nan 0.000 0.266 79 P C -0.651 176.295 177.300 -0.591 0.000 1.195 79 P CA 0.257 63.124 63.100 -0.388 0.000 0.768 79 P CB 0.319 31.612 31.700 -0.678 0.000 0.838 80 M N 2.699 122.109 119.600 -0.316 0.000 3.586 80 M HA 0.209 4.689 4.480 -0.000 0.000 0.225 80 M C -0.463 175.776 176.300 -0.101 0.000 1.428 80 M CA -0.228 54.987 55.300 -0.142 0.000 1.613 80 M CB -0.851 31.740 32.600 -0.014 0.000 1.063 80 M HN 0.172 nan 8.290 nan 0.000 0.593 81 F N 0.972 120.979 119.950 0.095 0.000 2.608 81 F HA 0.256 4.783 4.527 -0.000 0.000 0.380 81 F C 1.622 177.461 175.800 0.064 0.000 1.083 81 F CA 1.093 59.142 58.000 0.081 0.000 1.266 81 F CB -0.093 38.943 39.000 0.061 0.000 1.076 81 F HN 0.777 nan 8.300 nan 0.000 0.574 82 G N 0.986 109.931 108.800 0.242 0.000 2.184 82 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.264 82 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.264 82 G C 0.330 175.290 174.900 0.099 0.000 0.975 82 G CA -0.180 45.007 45.100 0.146 0.000 0.642 82 G HN 0.953 nan 8.290 nan 0.000 0.536 83 C N 1.221 120.577 119.300 0.093 0.000 2.651 83 C HA 0.640 5.100 4.460 -0.000 0.000 0.410 83 C C 1.646 176.667 174.990 0.052 0.000 1.372 83 C CA 0.357 59.415 59.018 0.065 0.000 1.707 83 C CB -0.428 27.347 27.740 0.057 0.000 2.501 83 C HN 0.503 nan 8.230 nan 0.000 0.598 84 R N 2.169 122.693 120.500 0.040 0.000 2.600 84 R HA 0.222 4.562 4.340 -0.000 0.000 0.392 84 R C -0.817 175.496 176.300 0.022 0.000 1.032 84 R CA -0.157 55.957 56.100 0.024 0.000 1.139 84 R CB 0.211 30.522 30.300 0.018 0.000 1.400 84 R HN 0.700 nan 8.270 nan 0.000 0.566 85 D N 0.396 120.814 120.400 0.031 0.000 2.462 85 D HA 0.218 4.857 4.640 -0.000 0.000 0.245 85 D C -1.986 174.336 176.300 0.036 0.000 1.122 85 D CA -2.482 51.536 54.000 0.030 0.000 0.864 85 D CB 2.033 42.852 40.800 0.031 0.000 1.098 85 D HN -0.211 nan 8.370 nan 0.000 0.541 86 P HA -0.119 nan 4.420 nan 0.000 0.218 86 P C 1.683 179.008 177.300 0.042 0.000 1.148 86 P CA 0.910 64.036 63.100 0.044 0.000 0.822 86 P CB 0.171 31.897 31.700 0.044 0.000 0.784 87 M N -0.946 118.675 119.600 0.035 0.000 2.213 87 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 87 M C 2.182 178.503 176.300 0.035 0.000 1.062 87 M CA 1.568 56.887 55.300 0.032 0.000 1.105 87 M CB -1.683 30.933 32.600 0.026 0.000 1.385 87 M HN 0.099 nan 8.290 nan 0.000 0.417 88 Q N -0.177 119.647 119.800 0.040 0.000 2.084 88 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 88 Q C 2.102 178.135 176.000 0.054 0.000 0.978 88 Q CA 1.595 57.427 55.803 0.048 0.000 0.844 88 Q CB 0.101 28.868 28.738 0.050 0.000 0.898 88 Q HN 0.349 nan 8.270 nan 0.000 0.426 89 V N 0.978 120.923 119.914 0.050 0.000 2.295 89 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 89 V C 2.265 178.380 176.094 0.035 0.000 1.049 89 V CA 1.590 63.919 62.300 0.049 0.000 1.024 89 V CB -0.599 31.254 31.823 0.050 0.000 0.648 89 V HN 0.376 nan 8.190 nan 0.000 0.447 90 L N -0.579 120.664 121.223 0.034 0.000 2.079 90 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 90 L C 2.804 179.679 176.870 0.008 0.000 1.081 90 L CA 1.653 56.505 54.840 0.021 0.000 0.752 90 L CB -0.632 41.442 42.059 0.025 0.000 0.896 90 L HN 0.237 nan 8.230 nan 0.000 0.433 91 R N -0.374 120.139 120.500 0.022 0.000 2.096 91 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 91 R C 2.215 178.532 176.300 0.029 0.000 1.127 91 R CA 0.915 57.029 56.100 0.024 0.000 0.968 91 R CB -0.155 30.168 30.300 0.038 0.000 0.861 91 R HN 0.314 nan 8.270 nan 0.000 0.440 92 E N 0.781 121.013 120.200 0.053 0.000 2.106 92 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 92 E C 2.016 178.554 176.600 -0.103 0.000 0.984 92 E CA 0.861 57.312 56.400 0.084 0.000 0.806 92 E CB -0.112 29.699 29.700 0.184 0.000 0.750 92 E HN 0.364 nan 8.360 nan 0.000 0.458 93 I N 0.404 120.915 120.570 -0.099 0.000 2.163 93 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 93 I C 2.371 178.369 176.117 -0.198 0.000 1.085 93 I CA 0.803 62.003 61.300 -0.166 0.000 1.347 93 I CB -0.344 37.602 38.000 -0.091 0.000 1.044 93 I HN -0.059 nan 8.210 nan 0.000 0.408 94 V N 1.029 120.869 119.914 -0.123 0.000 2.287 94 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 94 V C 2.716 178.715 176.094 -0.158 0.000 1.053 94 V CA 2.134 64.365 62.300 -0.114 0.000 1.027 94 V CB -1.051 30.738 31.823 -0.057 0.000 0.646 94 V HN 0.519 nan 8.190 nan 0.000 0.447 95 A N -1.211 121.528 122.820 -0.135 0.000 1.933 95 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 95 A C 2.417 179.733 177.584 -0.447 0.000 1.175 95 A CA 2.065 54.041 52.037 -0.102 0.000 0.628 95 A CB -1.112 17.982 19.000 0.156 0.000 0.814 95 A HN 0.628 nan 8.150 nan 0.000 0.444 96 C N -0.107 118.625 119.300 -0.947 0.000 2.462 96 C HA -0.096 4.364 4.460 -0.000 0.000 0.278 96 C C 3.213 177.746 174.990 -0.761 0.000 1.253 96 C CA 2.276 60.294 59.018 -1.667 0.000 1.713 96 C CB -1.393 25.353 27.740 -1.658 0.000 2.049 96 C HN 0.737 nan 8.230 nan 0.000 0.477 97 T N -1.096 113.178 114.554 -0.468 0.000 2.881 97 T HA -0.207 4.143 4.350 -0.000 0.000 0.270 97 T C 1.897 176.466 174.700 -0.219 0.000 1.068 97 T CA 1.826 63.763 62.100 -0.272 0.000 1.131 97 T CB -0.525 68.222 68.868 -0.201 0.000 0.871 97 T HN 0.725 nan 8.240 nan 0.000 0.479 98 K N 1.307 121.570 120.400 -0.227 0.000 2.057 98 K HA 0.131 4.451 4.320 -0.000 0.000 0.206 98 K C 2.627 179.105 176.600 -0.204 0.000 1.050 98 K CA 1.041 57.226 56.287 -0.170 0.000 0.935 98 K CB -0.511 31.915 32.500 -0.124 0.000 0.715 98 K HN 0.405 nan 8.250 nan 0.000 0.439 99 A N 0.150 122.810 122.820 -0.268 0.000 1.968 99 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 99 A C 0.566 177.714 177.584 -0.725 0.000 1.169 99 A CA 0.870 52.663 52.037 -0.406 0.000 0.638 99 A CB -0.074 18.784 19.000 -0.236 0.000 0.812 99 A HN 0.285 nan 8.150 nan 0.000 0.446 100 F N -0.461 119.333 119.950 -0.260 0.000 2.531 100 F HA 0.302 4.829 4.527 -0.000 0.000 0.333 100 F C -1.714 173.968 175.800 -0.197 0.000 1.292 100 F CA -1.718 56.144 58.000 -0.230 0.000 1.184 100 F CB 1.562 40.344 39.000 -0.365 0.000 1.426 100 F HN 0.082 nan 8.300 nan 0.000 0.559 101 P HA -0.102 nan 4.420 nan 0.000 0.223 101 P C 0.356 177.616 177.300 -0.066 0.000 1.151 101 P CA 1.319 64.374 63.100 -0.076 0.000 0.787 101 P CB 0.445 32.097 31.700 -0.081 0.000 0.788 102 D N -0.671 119.713 120.400 -0.026 0.000 2.363 102 D HA 0.224 4.864 4.640 -0.000 0.000 0.214 102 D C 0.828 177.086 176.300 -0.069 0.000 1.093 102 D CA 0.012 53.984 54.000 -0.046 0.000 0.837 102 D CB 0.547 41.343 40.800 -0.007 0.000 0.948 102 D HN 0.129 nan 8.370 nan 0.000 0.507 103 A N 0.168 122.964 122.820 -0.040 0.000 2.279 103 A HA 0.460 4.780 4.320 -0.000 0.000 0.303 103 A C -0.683 176.786 177.584 -0.191 0.000 1.108 103 A CA -0.459 51.546 52.037 -0.054 0.000 0.830 103 A CB 0.532 19.566 19.000 0.057 0.000 1.106 103 A HN -0.013 nan 8.150 nan 0.000 0.493 104 Y N 0.181 120.344 120.300 -0.227 0.000 2.359 104 Y HA 0.404 4.954 4.550 -0.000 0.000 0.330 104 Y C 0.272 176.085 175.900 -0.144 0.000 1.143 104 Y CA 0.548 58.487 58.100 -0.269 0.000 1.318 104 Y CB 1.070 39.276 38.460 -0.424 0.000 1.234 104 Y HN 0.312 nan 8.280 nan 0.000 0.522 105 V N 4.814 124.802 119.914 0.124 0.000 2.638 105 V HA 0.550 4.670 4.120 -0.000 0.000 0.306 105 V C -0.688 175.513 176.094 0.178 0.000 1.052 105 V CA -1.176 61.235 62.300 0.185 0.000 0.885 105 V CB 1.887 33.708 31.823 -0.004 0.000 0.999 105 V HN 0.772 nan 8.190 nan 0.000 0.424 106 R N 3.810 124.443 120.500 0.222 0.000 2.670 106 R HA 0.845 5.185 4.340 -0.000 0.000 0.289 106 R C -1.494 174.716 176.300 -0.151 0.000 0.965 106 R CA -0.864 55.216 56.100 -0.034 0.000 0.899 106 R CB 2.231 32.450 30.300 -0.134 0.000 1.173 106 R HN 0.538 nan 8.270 nan 0.000 0.456 107 L N 3.579 124.575 121.223 -0.379 0.000 2.289 107 L HA 0.505 4.845 4.340 -0.000 0.000 0.285 107 L C -0.539 176.064 176.870 -0.446 0.000 1.049 107 L CA -0.359 54.233 54.840 -0.413 0.000 0.804 107 L CB 1.675 43.399 42.059 -0.557 0.000 1.195 107 L HN 0.674 nan 8.230 nan 0.000 0.428 108 V N 2.265 121.980 119.914 -0.332 0.000 3.141 108 V HA 1.068 5.188 4.120 -0.000 0.000 0.312 108 V C -0.706 175.136 176.094 -0.421 0.000 1.157 108 V CA -0.180 61.882 62.300 -0.396 0.000 1.041 108 V CB 1.474 33.009 31.823 -0.480 0.000 1.071 108 V HN 1.185 nan 8.190 nan 0.000 0.441 109 A N 1.413 123.932 122.820 -0.501 0.000 2.486 109 A HA 0.922 5.242 4.320 -0.000 0.000 0.300 109 A C -1.486 175.746 177.584 -0.587 0.000 1.048 109 A CA -0.455 51.331 52.037 -0.418 0.000 0.696 109 A CB 1.482 20.451 19.000 -0.051 0.000 1.278 109 A HN 0.873 nan 8.150 nan 0.000 0.405 110 F N 1.009 120.932 119.950 -0.045 0.000 2.492 110 F HA 0.479 5.006 4.527 -0.000 0.000 0.327 110 F C 0.318 176.090 175.800 -0.047 0.000 1.079 110 F CA -0.589 57.370 58.000 -0.068 0.000 0.967 110 F CB 1.805 40.808 39.000 0.005 0.000 1.169 110 F HN 0.550 nan 8.300 nan 0.000 0.472 111 D N 2.191 122.634 120.400 0.072 0.000 2.349 111 D HA 0.074 4.714 4.640 -0.000 0.000 0.232 111 D C 0.387 176.777 176.300 0.151 0.000 1.071 111 D CA -0.236 53.823 54.000 0.098 0.000 0.832 111 D CB 0.947 41.696 40.800 -0.085 0.000 1.086 111 D HN 0.667 nan 8.370 nan 0.000 0.504 112 N N 3.361 122.173 118.700 0.186 0.000 2.463 112 N HA -0.130 4.610 4.740 -0.000 0.000 0.181 112 N C 0.829 176.393 175.510 0.091 0.000 1.078 112 N CA 0.537 53.666 53.050 0.132 0.000 0.902 112 N CB 0.249 38.821 38.487 0.142 0.000 0.970 112 N HN 0.391 nan 8.380 nan 0.000 0.451 113 Q N 1.127 120.988 119.800 0.102 0.000 2.089 113 Q HA 0.097 4.436 4.340 -0.000 0.000 0.195 113 Q C 1.433 177.468 176.000 0.057 0.000 0.963 113 Q CA 1.088 56.937 55.803 0.077 0.000 0.834 113 Q CB -0.097 28.695 28.738 0.091 0.000 0.906 113 Q HN 0.471 nan 8.270 nan 0.000 0.452 114 K N 0.828 121.263 120.400 0.058 0.000 2.366 114 K HA -0.032 4.288 4.320 -0.000 0.000 0.198 114 K C 0.244 176.860 176.600 0.027 0.000 1.044 114 K CA -0.018 56.290 56.287 0.034 0.000 0.973 114 K CB 0.129 32.641 32.500 0.019 0.000 0.767 114 K HN 0.175 nan 8.250 nan 0.000 0.475 115 Q N 0.901 120.724 119.800 0.039 0.000 2.447 115 Q HA -0.202 4.138 4.340 -0.000 0.000 0.348 115 Q C -1.629 174.391 176.000 0.033 0.000 1.421 115 Q CA 0.125 55.947 55.803 0.033 0.000 0.978 115 Q CB -0.932 27.814 28.738 0.013 0.000 1.191 115 Q HN 0.112 nan 8.270 nan 0.000 0.371 116 V N 1.331 121.280 119.914 0.058 0.000 3.077 116 V HA 0.293 4.413 4.120 -0.000 0.000 0.299 116 V C -0.948 175.218 176.094 0.121 0.000 1.276 116 V CA -0.538 61.800 62.300 0.064 0.000 0.993 116 V CB 2.162 33.984 31.823 -0.001 0.000 1.076 116 V HN 0.515 nan 8.190 nan 0.000 0.434 117 Q N 2.743 122.643 119.800 0.168 0.000 2.300 117 Q HA 0.229 4.569 4.340 -0.000 0.000 0.280 117 Q C 0.130 176.014 176.000 -0.193 0.000 1.033 117 Q CA 0.578 56.377 55.803 -0.008 0.000 0.903 117 Q CB 0.982 29.684 28.738 -0.060 0.000 1.195 117 Q HN 0.759 nan 8.270 nan 0.000 0.386 118 I N 3.826 124.175 120.570 -0.367 0.000 4.181 118 I HA 0.137 4.307 4.170 -0.000 0.000 0.331 118 I C -0.726 175.134 176.117 -0.428 0.000 1.312 118 I CA 0.015 61.010 61.300 -0.509 0.000 1.146 118 I CB 0.680 38.074 38.000 -1.010 0.000 1.074 118 I HN 0.790 nan 8.210 nan 0.000 0.402 119 M N -1.193 118.213 119.600 -0.324 0.000 2.833 119 M HA 0.827 5.307 4.480 -0.000 0.000 0.270 119 M C -0.700 175.503 176.300 -0.162 0.000 1.209 119 M CA -0.452 54.754 55.300 -0.157 0.000 0.826 119 M CB 1.345 33.960 32.600 0.025 0.000 1.657 119 M HN -0.191 nan 8.290 nan 0.000 0.492 120 G N 0.837 109.599 108.800 -0.063 0.000 2.429 120 G HA2 0.617 4.577 3.960 -0.000 0.000 0.300 120 G HA3 0.617 4.577 3.960 -0.000 0.000 0.300 120 G C -2.014 172.910 174.900 0.040 0.000 1.598 120 G CA -0.470 44.549 45.100 -0.135 0.000 0.863 120 G HN 1.906 nan 8.290 nan 0.000 0.614 121 F N -0.263 119.657 119.950 -0.051 0.000 2.744 121 F HA 0.748 5.275 4.527 -0.000 0.000 0.311 121 F C -1.379 174.431 175.800 0.016 0.000 1.144 121 F CA -1.591 56.420 58.000 0.018 0.000 0.938 121 F CB 1.145 40.260 39.000 0.190 0.000 1.292 121 F HN 0.585 nan 8.300 nan 0.000 0.444 122 L N 2.700 124.030 121.223 0.177 0.000 2.410 122 L HA 0.476 4.816 4.340 -0.000 0.000 0.273 122 L C 0.680 177.601 176.870 0.084 0.000 1.152 122 L CA 0.250 55.093 54.840 0.005 0.000 0.855 122 L CB 1.532 43.490 42.059 -0.169 0.000 1.129 122 L HN 0.815 nan 8.230 nan 0.000 0.463 123 V N 1.038 120.936 119.914 -0.026 0.000 3.635 123 V HA 0.352 4.472 4.120 -0.000 0.000 0.266 123 V C 0.183 176.238 176.094 -0.064 0.000 1.316 123 V CA 0.135 62.435 62.300 -0.000 0.000 1.060 123 V CB -0.299 31.501 31.823 -0.040 0.000 0.820 123 V HN 0.849 nan 8.190 nan 0.000 0.447 124 Q N 1.659 121.391 119.800 -0.114 0.000 2.320 124 Q HA 0.560 4.900 4.340 -0.000 0.000 0.272 124 Q C -1.165 174.665 176.000 -0.284 0.000 1.023 124 Q CA -0.762 54.935 55.803 -0.177 0.000 0.855 124 Q CB 2.614 31.257 28.738 -0.159 0.000 1.367 124 Q HN 0.701 nan 8.270 nan 0.000 0.406 125 R N 2.358 122.619 120.500 -0.398 0.000 2.740 125 R HA 0.704 5.044 4.340 -0.000 0.000 0.282 125 R C -2.662 173.310 176.300 -0.546 0.000 0.969 125 R CA -1.847 53.837 56.100 -0.692 0.000 0.918 125 R CB 1.487 31.389 30.300 -0.663 0.000 1.175 125 R HN 0.335 nan 8.270 nan 0.000 0.464 126 P HA -0.036 nan 4.420 nan 0.000 0.266 126 P C -0.297 176.900 177.300 -0.171 0.000 1.195 126 P CA -0.118 62.785 63.100 -0.328 0.000 0.768 126 P CB 0.646 32.167 31.700 -0.298 0.000 0.838 127 K N 0.786 121.137 120.400 -0.083 0.000 2.442 127 K HA -0.052 4.268 4.320 -0.000 0.000 0.198 127 K C 1.331 177.962 176.600 0.051 0.000 1.042 127 K CA 1.224 57.512 56.287 0.002 0.000 0.958 127 K CB -0.579 31.922 32.500 0.002 0.000 0.766 127 K HN 0.455 nan 8.250 nan 0.000 0.474 128 S N 0.734 116.450 115.700 0.027 0.000 2.562 128 S HA 0.159 4.629 4.470 -0.000 0.000 0.221 128 S C 1.062 175.730 174.600 0.114 0.000 0.975 128 S CA -0.154 58.081 58.200 0.058 0.000 0.918 128 S CB -0.147 63.076 63.200 0.038 0.000 0.772 128 S HN 0.346 nan 8.310 nan 0.000 0.531 129 A N 2.874 125.783 122.820 0.149 0.000 2.524 129 A HA 0.428 4.748 4.320 -0.000 0.000 0.250 129 A C 1.128 178.954 177.584 0.402 0.000 1.078 129 A CA -0.552 51.658 52.037 0.290 0.000 0.761 129 A CB 0.063 19.230 19.000 0.278 0.000 1.012 129 A HN 0.649 nan 8.150 nan 0.000 0.500 130 R N 1.989 122.669 120.500 0.300 0.000 2.616 130 R HA 0.116 4.456 4.340 -0.000 0.000 0.427 130 R C -1.036 175.329 176.300 0.109 0.000 1.030 130 R CA 0.175 56.354 56.100 0.132 0.000 1.133 130 R CB 0.156 30.482 30.300 0.044 0.000 1.444 130 R HN 0.639 nan 8.270 nan 0.000 0.578 131 D N 0.845 121.426 120.400 0.301 0.000 2.358 131 D HA 0.011 4.651 4.640 -0.000 0.000 0.224 131 D C 0.164 176.643 176.300 0.299 0.000 1.123 131 D CA -0.366 53.774 54.000 0.233 0.000 0.833 131 D CB 0.009 40.956 40.800 0.245 0.000 0.946 131 D HN 0.402 nan 8.370 nan 0.000 0.505 132 W N -0.406 120.941 121.300 0.079 0.000 3.029 132 W HA 0.637 5.297 4.660 -0.000 0.000 0.339 132 W C -1.064 175.457 176.519 0.004 0.000 1.198 132 W CA -0.938 56.446 57.345 0.064 0.000 1.148 132 W CB 0.497 30.045 29.460 0.146 0.000 1.451 132 W HN -0.365 nan 8.180 nan 0.000 0.564 133 Q N 2.052 121.819 119.800 -0.056 0.000 2.345 133 Q HA 0.453 4.793 4.340 -0.000 0.000 0.268 133 Q C -2.167 173.731 176.000 -0.170 0.000 1.054 133 Q CA -2.025 53.597 55.803 -0.301 0.000 0.835 133 Q CB 2.300 30.896 28.738 -0.237 0.000 1.339 133 Q HN 0.169 nan 8.270 nan 0.000 0.447 134 P HA 0.043 nan 4.420 nan 0.000 0.270 134 P C 0.063 177.350 177.300 -0.023 0.000 1.223 134 P CA 0.133 63.198 63.100 -0.059 0.000 0.785 134 P CB 0.641 32.270 31.700 -0.119 0.000 0.923 135 A N 3.127 125.974 122.820 0.044 0.000 1.927 135 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 135 A C 1.659 179.239 177.584 -0.008 0.000 1.185 135 A CA 2.284 54.343 52.037 0.037 0.000 0.639 135 A CB -1.455 17.588 19.000 0.072 0.000 0.820 135 A HN 0.751 nan 8.150 nan 0.000 0.451 136 N N -1.146 117.542 118.700 -0.019 0.000 2.461 136 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 136 N C 0.676 176.142 175.510 -0.074 0.000 1.134 136 N CA 0.698 53.730 53.050 -0.030 0.000 0.878 136 N CB -0.017 38.460 38.487 -0.017 0.000 0.972 136 N HN 0.443 nan 8.380 nan 0.000 0.456 137 K N 0.097 120.424 120.400 -0.121 0.000 2.413 137 K HA 0.253 4.573 4.320 -0.000 0.000 0.204 137 K C 1.063 177.509 176.600 -0.257 0.000 1.041 137 K CA -0.234 55.954 56.287 -0.166 0.000 1.082 137 K CB 0.767 33.163 32.500 -0.173 0.000 0.871 137 K HN 0.173 nan 8.250 nan 0.000 0.535 138 R N 1.072 121.374 120.500 -0.330 0.000 2.148 138 R HA -0.025 4.315 4.340 -0.000 0.000 0.227 138 R C 0.934 176.748 176.300 -0.810 0.000 1.103 138 R CA 0.874 56.571 56.100 -0.672 0.000 0.983 138 R CB 0.148 29.955 30.300 -0.821 0.000 0.874 138 R HN 0.063 nan 8.270 nan 0.000 0.451 139 S N -0.543 114.924 115.700 -0.388 0.000 2.568 139 S HA 0.611 5.081 4.470 -0.000 0.000 0.293 139 S C -0.210 174.338 174.600 -0.087 0.000 1.089 139 S CA -0.942 57.160 58.200 -0.163 0.000 0.945 139 S CB 2.286 65.538 63.200 0.086 0.000 1.077 139 S HN 0.004 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.888 119.914 -0.043 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 140 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556