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 1uwa_1_I 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 0.000 176.327 176.300 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 32.619 32.600 0.032 0.000 1.302 2 M N 3.099 122.737 119.600 0.064 0.000 2.423 2 M HA 0.616 5.096 4.480 0.000 0.000 0.335 2 M C -0.538 175.826 176.300 0.107 0.000 1.177 2 M CA -1.000 54.346 55.300 0.076 0.000 1.038 2 M CB 1.957 34.610 32.600 0.088 0.000 1.641 2 M HN 0.327 nan 8.290 nan 0.000 0.455 3 V N 2.072 122.043 119.914 0.094 0.000 2.370 3 V HA 0.223 4.343 4.120 0.000 0.000 0.283 3 V C -0.464 175.723 176.094 0.155 0.000 1.023 3 V CA -0.742 61.629 62.300 0.118 0.000 0.857 3 V CB 1.348 33.212 31.823 0.067 0.000 0.985 3 V HN 0.809 nan 8.190 nan 0.000 0.443 4 W N 4.312 125.625 121.300 0.021 0.000 2.381 4 W HA 0.095 4.755 4.660 0.000 0.000 0.321 4 W C 0.572 177.101 176.519 0.018 0.000 1.407 4 W CA 0.277 57.639 57.345 0.028 0.000 1.274 4 W CB 1.065 30.552 29.460 0.044 0.000 1.310 4 W HN 0.597 nan 8.180 nan 0.000 0.551 5 T N 7.817 122.196 114.554 -0.291 0.000 2.851 5 T HA 0.142 4.492 4.350 0.000 0.000 0.298 5 T C -1.035 173.600 174.700 -0.109 0.000 0.977 5 T CA -1.364 60.629 62.100 -0.179 0.000 1.126 5 T CB 1.332 70.068 68.868 -0.220 0.000 0.916 5 T HN 0.380 nan 8.240 nan 0.000 0.529 6 P HA 0.168 nan 4.420 nan 0.000 0.251 6 P C -0.225 177.066 177.300 -0.014 0.000 1.223 6 P CA 0.035 63.149 63.100 0.024 0.000 0.796 6 P CB 0.220 31.945 31.700 0.040 0.000 1.068 7 V N 1.220 121.105 119.914 -0.048 0.000 2.407 7 V HA 0.214 4.334 4.120 0.000 0.000 0.278 7 V C 0.411 176.467 176.094 -0.064 0.000 1.037 7 V CA -0.662 61.609 62.300 -0.049 0.000 0.900 7 V CB -0.250 31.542 31.823 -0.051 0.000 0.983 7 V HN 0.131 nan 8.190 nan 0.000 0.459 8 N N 3.517 122.192 118.700 -0.041 0.000 2.699 8 N HA -0.245 4.495 4.740 0.000 0.000 0.256 8 N C 0.325 175.822 175.510 -0.022 0.000 0.993 8 N CA 0.911 53.946 53.050 -0.026 0.000 0.759 8 N CB -0.833 37.624 38.487 -0.050 0.000 0.906 8 N HN 0.884 nan 8.380 nan 0.000 0.541 9 N N 0.071 118.764 118.700 -0.011 0.000 2.553 9 N HA 0.040 4.780 4.740 0.000 0.000 0.298 9 N C -0.795 174.753 175.510 0.063 0.000 1.596 9 N CA -0.406 52.639 53.050 -0.007 0.000 0.910 9 N CB 0.362 38.782 38.487 -0.112 0.000 1.336 9 N HN 0.145 nan 8.380 nan 0.000 0.497 10 K N 0.800 121.260 120.400 0.100 0.000 2.258 10 K HA 0.210 4.530 4.320 0.000 0.000 0.264 10 K C 0.154 176.884 176.600 0.217 0.000 1.007 10 K CA 0.166 56.498 56.287 0.075 0.000 0.941 10 K CB 1.013 33.463 32.500 -0.083 0.000 0.966 10 K HN 0.192 nan 8.250 nan 0.000 0.480 11 M N 1.091 120.799 119.600 0.179 0.000 2.796 11 M HA 0.376 4.856 4.480 0.000 0.000 0.303 11 M C -0.443 175.990 176.300 0.223 0.000 1.240 11 M CA -0.548 54.880 55.300 0.213 0.000 0.831 11 M CB 0.920 33.611 32.600 0.152 0.000 1.750 11 M HN 0.513 nan 8.290 nan 0.000 0.484 12 F N 0.801 120.850 119.950 0.165 0.000 2.619 12 F HA 0.222 4.749 4.527 0.000 0.000 0.382 12 F C 0.345 176.184 175.800 0.065 0.000 1.466 12 F CA 0.016 58.082 58.000 0.110 0.000 1.137 12 F CB 0.459 39.511 39.000 0.087 0.000 1.205 12 F HN 0.552 nan 8.300 nan 0.000 0.525 13 E N -1.001 119.284 120.200 0.142 0.000 3.295 13 E HA -0.251 4.099 4.350 0.000 0.000 0.276 13 E C 0.025 176.683 176.600 0.098 0.000 1.444 13 E CA 1.171 57.614 56.400 0.072 0.000 1.960 13 E CB -1.078 28.604 29.700 -0.030 0.000 1.995 13 E HN 0.181 nan 8.360 nan 0.000 0.507 14 T N 1.039 115.574 114.554 -0.032 0.000 2.871 14 T HA 0.205 4.555 4.350 0.000 0.000 0.296 14 T C 0.940 175.577 174.700 -0.105 0.000 0.998 14 T CA 1.281 63.252 62.100 -0.215 0.000 1.162 14 T CB -0.565 68.035 68.868 -0.446 0.000 0.947 14 T HN 0.445 nan 8.240 nan 0.000 0.536 15 F N 0.105 120.125 119.950 0.116 0.000 2.544 15 F HA -0.315 4.212 4.527 0.000 0.000 0.389 15 F C 2.035 177.920 175.800 0.142 0.000 0.588 15 F CA 0.462 58.511 58.000 0.083 0.000 1.461 15 F CB -2.110 36.870 39.000 -0.033 0.000 1.995 15 F HN 0.668 nan 8.300 nan 0.000 0.282 16 S N -0.846 115.070 115.700 0.360 0.000 2.515 16 S HA -0.092 4.378 4.470 0.000 0.000 0.231 16 S C 0.908 175.642 174.600 0.222 0.000 0.987 16 S CA 1.025 59.395 58.200 0.284 0.000 0.936 16 S CB -0.406 62.961 63.200 0.278 0.000 0.766 16 S HN 0.520 nan 8.310 nan 0.000 0.528 17 Y N 1.364 121.787 120.300 0.204 0.000 2.466 17 Y HA 0.503 5.053 4.550 0.000 0.000 0.272 17 Y C 0.804 176.811 175.900 0.177 0.000 1.169 17 Y CA -0.581 57.643 58.100 0.207 0.000 1.285 17 Y CB -0.067 38.494 38.460 0.169 0.000 1.078 17 Y HN 0.227 nan 8.280 nan 0.000 0.523 18 L N 0.372 121.755 121.223 0.268 0.000 2.365 18 L HA 0.425 4.765 4.340 0.000 0.000 0.267 18 L C -2.018 174.920 176.870 0.113 0.000 1.033 18 L CA -2.310 52.628 54.840 0.164 0.000 0.802 18 L CB 0.619 42.744 42.059 0.109 0.000 1.267 18 L HN -0.144 nan 8.230 nan 0.000 0.457 19 P HA 0.087 nan 4.420 nan 0.000 0.266 19 P C -2.473 174.846 177.300 0.032 0.000 1.193 19 P CA -0.697 62.435 63.100 0.053 0.000 0.770 19 P CB -0.445 31.271 31.700 0.026 0.000 0.836 20 P HA 0.014 nan 4.420 nan 0.000 0.265 20 P C -0.265 177.020 177.300 -0.025 0.000 1.187 20 P CA 0.346 63.456 63.100 0.016 0.000 0.766 20 P CB 0.242 31.960 31.700 0.029 0.000 0.820 21 L N 2.422 123.614 121.223 -0.052 0.000 2.462 21 L HA 0.106 4.446 4.340 0.000 0.000 0.272 21 L C 1.487 178.321 176.870 -0.060 0.000 1.166 21 L CA -0.154 54.624 54.840 -0.103 0.000 0.880 21 L CB -0.144 41.817 42.059 -0.163 0.000 1.142 21 L HN 0.491 nan 8.230 nan 0.000 0.473 22 T N -1.816 112.697 114.554 -0.067 0.000 2.766 22 T HA 0.046 4.396 4.350 0.000 0.000 0.295 22 T C 0.849 175.529 174.700 -0.035 0.000 1.024 22 T CA -0.774 61.301 62.100 -0.042 0.000 1.018 22 T CB 1.050 69.893 68.868 -0.042 0.000 1.002 22 T HN 0.498 nan 8.240 nan 0.000 0.532 23 D N -0.128 120.261 120.400 -0.019 0.000 2.144 23 D HA -0.101 4.539 4.640 0.000 0.000 0.199 23 D C 1.864 178.158 176.300 -0.010 0.000 0.984 23 D CA 1.326 55.321 54.000 -0.007 0.000 0.834 23 D CB -0.207 40.590 40.800 -0.005 0.000 0.955 23 D HN 0.867 nan 8.370 nan 0.000 0.465 24 E N 0.320 120.507 120.200 -0.022 0.000 2.106 24 E HA -0.177 4.173 4.350 0.000 0.000 0.192 24 E C 1.931 178.504 176.600 -0.045 0.000 0.984 24 E CA 0.773 57.157 56.400 -0.026 0.000 0.806 24 E CB 0.157 29.840 29.700 -0.029 0.000 0.750 24 E HN 0.298 nan 8.360 nan 0.000 0.458 25 Q N 0.091 119.846 119.800 -0.075 0.000 2.079 25 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 25 Q C 2.294 178.210 176.000 -0.141 0.000 0.974 25 Q CA 1.259 56.980 55.803 -0.137 0.000 0.840 25 Q CB 0.013 28.640 28.738 -0.186 0.000 0.898 25 Q HN 0.377 nan 8.270 nan 0.000 0.430 26 I N 0.627 121.153 120.570 -0.073 0.000 2.127 26 I HA -0.313 3.857 4.170 0.000 0.000 0.241 26 I C 2.449 178.616 176.117 0.083 0.000 1.075 26 I CA 1.044 62.367 61.300 0.037 0.000 1.334 26 I CB -0.489 37.579 38.000 0.113 0.000 1.040 26 I HN 0.176 nan 8.210 nan 0.000 0.405 27 A N 0.797 123.645 122.820 0.047 0.000 1.917 27 A HA -0.268 4.052 4.320 0.000 0.000 0.219 27 A C 2.515 180.132 177.584 0.055 0.000 1.182 27 A CA 2.255 54.323 52.037 0.052 0.000 0.633 27 A CB -0.932 18.084 19.000 0.028 0.000 0.819 27 A HN 0.483 nan 8.150 nan 0.000 0.448 28 A N -1.529 121.302 122.820 0.019 0.000 1.930 28 A HA -0.143 4.177 4.320 0.000 0.000 0.217 28 A C 2.103 179.728 177.584 0.069 0.000 1.175 28 A CA 1.577 53.625 52.037 0.018 0.000 0.627 28 A CB -0.395 18.580 19.000 -0.041 0.000 0.815 28 A HN 0.502 nan 8.150 nan 0.000 0.443 29 Q N -0.238 119.601 119.800 0.065 0.000 2.119 29 Q HA -0.085 4.255 4.340 0.000 0.000 0.201 29 Q C 2.313 178.504 176.000 0.318 0.000 0.972 29 Q CA 1.520 57.437 55.803 0.190 0.000 0.847 29 Q CB -0.750 28.079 28.738 0.151 0.000 0.903 29 Q HN 0.494 nan 8.270 nan 0.000 0.433 30 V N 1.774 121.835 119.914 0.247 0.000 2.358 30 V HA -0.220 3.900 4.120 0.000 0.000 0.246 30 V C 1.716 177.906 176.094 0.161 0.000 1.047 30 V CA 1.866 64.288 62.300 0.202 0.000 1.035 30 V CB -0.543 31.368 31.823 0.147 0.000 0.658 30 V HN 0.224 nan 8.190 nan 0.000 0.452 31 D N -0.909 119.573 120.400 0.136 0.000 2.149 31 D HA -0.218 4.422 4.640 0.000 0.000 0.198 31 D C 1.927 178.305 176.300 0.129 0.000 0.990 31 D CA 1.493 55.556 54.000 0.104 0.000 0.839 31 D CB -0.280 40.572 40.800 0.086 0.000 0.948 31 D HN 0.553 nan 8.370 nan 0.000 0.460 32 Y N 1.201 121.532 120.300 0.052 0.000 2.181 32 Y HA -0.131 4.419 4.550 0.000 0.000 0.288 32 Y C 2.221 178.137 175.900 0.027 0.000 1.146 32 Y CA 0.955 59.083 58.100 0.047 0.000 1.164 32 Y CB -0.400 38.137 38.460 0.128 0.000 0.982 32 Y HN -0.079 nan 8.280 nan 0.000 0.515 33 I N -1.309 119.366 120.570 0.176 0.000 2.163 33 I HA -0.352 3.818 4.170 0.000 0.000 0.243 33 I C 2.240 178.314 176.117 -0.073 0.000 1.085 33 I CA 1.527 62.918 61.300 0.151 0.000 1.347 33 I CB -0.654 37.493 38.000 0.245 0.000 1.044 33 I HN 0.038 nan 8.210 nan 0.000 0.408 34 V N 0.852 120.745 119.914 -0.035 0.000 2.358 34 V HA -0.250 3.870 4.120 0.000 0.000 0.246 34 V C 2.666 178.667 176.094 -0.156 0.000 1.047 34 V CA 1.880 64.143 62.300 -0.062 0.000 1.035 34 V CB -0.936 30.883 31.823 -0.007 0.000 0.658 34 V HN 0.501 nan 8.190 nan 0.000 0.452 35 A N 0.006 122.715 122.820 -0.186 0.000 2.019 35 A HA -0.199 4.121 4.320 0.000 0.000 0.219 35 A C 1.937 179.289 177.584 -0.387 0.000 1.164 35 A CA 1.821 53.725 52.037 -0.223 0.000 0.644 35 A CB -0.502 18.401 19.000 -0.161 0.000 0.805 35 A HN 0.620 nan 8.150 nan 0.000 0.449 36 N N -1.025 117.268 118.700 -0.677 0.000 2.280 36 N HA 0.111 4.851 4.740 0.000 0.000 0.192 36 N C 1.002 175.991 175.510 -0.867 0.000 1.109 36 N CA 0.832 53.262 53.050 -1.033 0.000 0.855 36 N CB 0.373 37.567 38.487 -2.155 0.000 0.974 36 N HN 0.585 nan 8.380 nan 0.000 0.482 37 G N 0.889 109.400 108.800 -0.482 0.000 2.198 37 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 37 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 37 G C -0.201 174.662 174.900 -0.062 0.000 1.025 37 G CA -0.123 44.848 45.100 -0.215 0.000 0.769 37 G HN 0.219 nan 8.290 nan 0.000 0.507 38 W N -0.710 120.584 121.300 -0.009 0.000 2.183 38 W HA 0.672 5.332 4.660 0.000 0.000 0.348 38 W C 0.756 177.295 176.519 0.034 0.000 1.257 38 W CA -1.598 55.758 57.345 0.017 0.000 1.324 38 W CB 0.238 29.689 29.460 -0.014 0.000 1.144 38 W HN 0.057 nan 8.180 nan 0.000 0.622 39 I N 4.084 124.846 120.570 0.320 0.000 2.297 39 I HA 0.146 4.316 4.170 0.000 0.000 0.291 39 I C -1.950 174.218 176.117 0.086 0.000 1.033 39 I CA -1.909 59.502 61.300 0.185 0.000 1.253 39 I CB 0.668 38.797 38.000 0.215 0.000 1.396 39 I HN -0.185 nan 8.210 nan 0.000 0.476 40 P HA 0.154 nan 4.420 nan 0.000 0.275 40 P C -0.793 176.485 177.300 -0.035 0.000 1.228 40 P CA -0.401 62.691 63.100 -0.014 0.000 0.786 40 P CB 1.046 32.759 31.700 0.023 0.000 0.927 41 C N 3.607 122.866 119.300 -0.069 0.000 3.090 41 C HA 0.585 5.045 4.460 0.000 0.000 0.347 41 C C -1.381 173.622 174.990 0.021 0.000 1.147 41 C CA -0.527 58.502 59.018 0.019 0.000 1.305 41 C CB 0.247 28.059 27.740 0.119 0.000 1.692 41 C HN 0.458 nan 8.230 nan 0.000 0.506 42 L N 3.919 125.231 121.223 0.149 0.000 2.331 42 L HA 0.710 5.050 4.340 0.000 0.000 0.275 42 L C -0.130 176.914 176.870 0.289 0.000 1.022 42 L CA -0.115 54.823 54.840 0.162 0.000 0.812 42 L CB 1.620 43.766 42.059 0.146 0.000 1.257 42 L HN 0.665 nan 8.230 nan 0.000 0.435 43 E N 2.155 122.521 120.200 0.277 0.000 2.340 43 E HA 0.617 4.967 4.350 0.000 0.000 0.273 43 E C -1.587 175.334 176.600 0.535 0.000 0.891 43 E CA -0.653 55.966 56.400 0.366 0.000 0.757 43 E CB 2.897 32.763 29.700 0.277 0.000 1.231 43 E HN 0.380 nan 8.360 nan 0.000 0.439 44 F N -0.511 119.594 119.950 0.260 0.000 2.626 44 F HA 0.923 5.450 4.527 0.000 0.000 0.311 44 F C -1.384 174.206 175.800 -0.350 0.000 1.088 44 F CA -1.052 56.939 58.000 -0.014 0.000 0.949 44 F CB 1.515 40.409 39.000 -0.176 0.000 1.322 44 F HN 0.503 nan 8.300 nan 0.000 0.461 45 A N 1.322 123.762 122.820 -0.633 0.000 2.547 45 A HA 0.564 4.884 4.320 0.000 0.000 0.297 45 A C -1.045 176.323 177.584 -0.360 0.000 1.056 45 A CA -0.772 50.806 52.037 -0.764 0.000 0.688 45 A CB 1.280 19.370 19.000 -1.516 0.000 1.282 45 A HN 1.031 nan 8.150 nan 0.000 0.400 46 E N 1.525 121.607 120.200 -0.196 0.000 2.408 46 E HA 0.458 4.808 4.350 0.000 0.000 0.259 46 E C 1.135 177.733 176.600 -0.003 0.000 1.110 46 E CA -0.057 56.319 56.400 -0.040 0.000 0.929 46 E CB 0.901 30.604 29.700 0.003 0.000 0.971 46 E HN 0.919 nan 8.360 nan 0.000 0.438 47 A N 2.847 125.739 122.820 0.120 0.000 1.927 47 A HA -0.272 4.048 4.320 0.000 0.000 0.220 47 A C 1.618 179.278 177.584 0.127 0.000 1.185 47 A CA 2.091 54.273 52.037 0.242 0.000 0.639 47 A CB -0.749 18.399 19.000 0.248 0.000 0.820 47 A HN 0.776 nan 8.150 nan 0.000 0.451 48 D N -0.479 119.968 120.400 0.078 0.000 2.310 48 D HA -0.052 4.588 4.640 0.000 0.000 0.212 48 D C 1.130 177.445 176.300 0.026 0.000 0.965 48 D CA 0.893 54.931 54.000 0.064 0.000 0.879 48 D CB -0.007 40.825 40.800 0.053 0.000 0.921 48 D HN 0.425 nan 8.370 nan 0.000 0.510 49 K N -0.129 120.242 120.400 -0.049 0.000 2.455 49 K HA 0.344 4.664 4.320 0.000 0.000 0.206 49 K C 1.125 177.620 176.600 -0.175 0.000 1.027 49 K CA -0.102 56.130 56.287 -0.092 0.000 1.113 49 K CB 1.410 33.828 32.500 -0.138 0.000 0.850 49 K HN -0.044 nan 8.250 nan 0.000 0.503 50 A N 0.265 122.957 122.820 -0.214 0.000 1.943 50 A HA 0.080 4.400 4.320 0.000 0.000 0.213 50 A C 0.396 177.844 177.584 -0.226 0.000 1.181 50 A CA 0.703 52.520 52.037 -0.368 0.000 0.653 50 A CB -0.044 18.450 19.000 -0.844 0.000 0.833 50 A HN 0.182 nan 8.150 nan 0.000 0.451 51 Y N -1.360 118.925 120.300 -0.025 0.000 2.420 51 Y HA 0.459 5.009 4.550 0.000 0.000 0.334 51 Y C 0.529 176.406 175.900 -0.039 0.000 1.094 51 Y CA -1.010 57.036 58.100 -0.090 0.000 1.126 51 Y CB 1.259 39.641 38.460 -0.129 0.000 1.217 51 Y HN -0.107 nan 8.280 nan 0.000 0.462 52 V N 3.482 123.449 119.914 0.088 0.000 2.681 52 V HA 0.026 4.146 4.120 0.000 0.000 0.306 52 V C 0.195 176.335 176.094 0.077 0.000 1.077 52 V CA 0.909 63.225 62.300 0.027 0.000 1.224 52 V CB 0.010 31.747 31.823 -0.143 0.000 0.879 52 V HN 0.928 nan 8.190 nan 0.000 0.494 53 S N 4.047 119.818 115.700 0.119 0.000 2.794 53 S HA 0.541 5.011 4.470 0.000 0.000 0.299 53 S C -0.084 174.623 174.600 0.177 0.000 1.179 53 S CA -0.841 57.436 58.200 0.129 0.000 0.838 53 S CB 1.917 65.177 63.200 0.099 0.000 1.206 53 S HN 0.562 nan 8.310 nan 0.000 0.523 54 N N 0.524 119.303 118.700 0.132 0.000 2.159 54 N HA 0.080 4.820 4.740 0.000 0.000 0.217 54 N C 1.281 176.809 175.510 0.030 0.000 1.223 54 N CA 0.345 53.464 53.050 0.115 0.000 0.896 54 N CB 0.249 38.785 38.487 0.082 0.000 1.064 54 N HN 0.820 nan 8.380 nan 0.000 0.518 55 E N 0.933 121.152 120.200 0.032 0.000 2.171 55 E HA -0.117 4.233 4.350 0.000 0.000 0.197 55 E C 0.864 177.400 176.600 -0.107 0.000 0.997 55 E CA 1.188 57.575 56.400 -0.022 0.000 0.810 55 E CB -0.318 29.387 29.700 0.008 0.000 0.738 55 E HN -0.022 nan 8.360 nan 0.000 0.467 56 S N 1.025 116.654 115.700 -0.119 0.000 2.481 56 S HA 0.128 4.598 4.470 0.000 0.000 0.231 56 S C 1.961 176.018 174.600 -0.906 0.000 0.996 56 S CA 0.646 58.656 58.200 -0.317 0.000 0.942 56 S CB -0.076 63.054 63.200 -0.116 0.000 0.768 56 S HN 0.540 nan 8.310 nan 0.000 0.520 57 A N 1.331 123.608 122.820 -0.905 0.000 2.121 57 A HA 0.058 4.378 4.320 0.000 0.000 0.218 57 A C 1.870 179.083 177.584 -0.618 0.000 1.154 57 A CA 0.561 51.894 52.037 -1.173 0.000 0.679 57 A CB -0.651 18.062 19.000 -0.479 0.000 0.795 57 A HN 0.536 nan 8.150 nan 0.000 0.458 58 I N -0.719 119.623 120.570 -0.381 0.000 2.423 58 I HA -0.262 3.908 4.170 0.000 0.000 0.254 58 I C 2.170 178.191 176.117 -0.161 0.000 1.151 58 I CA 1.223 62.404 61.300 -0.199 0.000 1.421 58 I CB -0.042 37.882 38.000 -0.128 0.000 1.079 58 I HN 0.319 nan 8.210 nan 0.000 0.431 59 R N -0.432 119.926 120.500 -0.237 0.000 2.297 59 R HA 0.134 4.474 4.340 0.000 0.000 0.197 59 R C 0.229 176.634 176.300 0.174 0.000 0.943 59 R CA -0.020 56.054 56.100 -0.043 0.000 1.038 59 R CB 0.013 30.304 30.300 -0.015 0.000 0.957 59 R HN 0.248 nan 8.270 nan 0.000 0.484 60 F N -0.272 119.613 119.950 -0.108 0.000 2.377 60 F HA 0.293 4.820 4.527 0.000 0.000 0.328 60 F C 1.706 177.461 175.800 -0.074 0.000 1.094 60 F CA -1.259 56.673 58.000 -0.114 0.000 1.093 60 F CB 0.931 39.837 39.000 -0.157 0.000 1.214 60 F HN 0.009 nan 8.300 nan 0.000 0.518 61 G N 0.163 109.030 108.800 0.112 0.000 2.679 61 G HA2 -0.005 3.955 3.960 0.000 0.000 0.202 61 G HA3 -0.005 3.955 3.960 0.000 0.000 0.202 61 G C -0.122 174.809 174.900 0.052 0.000 1.566 61 G CA -0.469 44.660 45.100 0.048 0.000 1.074 61 G HN 0.512 nan 8.290 nan 0.000 0.564 62 S N 0.523 116.229 115.700 0.010 0.000 3.697 62 S HA 0.272 4.742 4.470 0.000 0.000 0.207 62 S C 0.630 175.220 174.600 -0.018 0.000 1.459 62 S CA -0.080 58.126 58.200 0.009 0.000 1.122 62 S CB -0.079 63.122 63.200 0.001 0.000 1.311 62 S HN 0.884 nan 8.310 nan 0.000 0.487 63 V N -1.227 118.666 119.914 -0.035 0.000 3.017 63 V HA 0.281 4.401 4.120 0.000 0.000 0.354 63 V C 1.193 177.229 176.094 -0.097 0.000 1.389 63 V CA -0.032 62.194 62.300 -0.124 0.000 1.163 63 V CB -0.221 31.445 31.823 -0.263 0.000 1.178 63 V HN 0.510 nan 8.190 nan 0.000 0.547 64 S N -1.108 114.637 115.700 0.076 0.000 2.561 64 S HA 0.032 4.502 4.470 0.000 0.000 0.225 64 S C 0.904 175.530 174.600 0.044 0.000 0.977 64 S CA 0.386 58.694 58.200 0.180 0.000 0.926 64 S CB -0.929 62.380 63.200 0.182 0.000 0.769 64 S HN 0.625 nan 8.310 nan 0.000 0.533 65 C N 2.544 121.844 119.300 -0.001 0.000 2.519 65 C HA 0.172 4.632 4.460 0.000 0.000 0.402 65 C C 1.391 176.347 174.990 -0.056 0.000 1.475 65 C CA -0.035 58.967 59.018 -0.027 0.000 1.504 65 C CB -2.115 25.618 27.740 -0.011 0.000 2.454 65 C HN 0.819 nan 8.230 nan 0.000 0.615 66 L N 2.554 123.699 121.223 -0.130 0.000 4.001 66 L HA -0.242 4.098 4.340 0.000 0.000 0.413 66 L C -0.012 176.718 176.870 -0.234 0.000 1.185 66 L CA 0.449 55.205 54.840 -0.140 0.000 0.963 66 L CB -1.695 40.375 42.059 0.019 0.000 1.976 66 L HN 0.821 nan 8.230 nan 0.000 0.939 67 Y N 0.244 120.267 120.300 -0.463 0.000 2.335 67 Y HA 0.593 5.143 4.550 0.000 0.000 0.339 67 Y C -0.196 175.338 175.900 -0.610 0.000 0.987 67 Y CA -0.524 57.396 58.100 -0.301 0.000 1.140 67 Y CB 0.691 39.180 38.460 0.048 0.000 1.173 67 Y HN 0.016 nan 8.280 nan 0.000 0.486 68 Y N 3.499 123.465 120.300 -0.557 0.000 2.504 68 Y HA 0.288 4.838 4.550 0.000 0.000 0.344 68 Y C -0.397 175.213 175.900 -0.484 0.000 1.023 68 Y CA -1.490 56.422 58.100 -0.312 0.000 1.020 68 Y CB 1.293 39.666 38.460 -0.146 0.000 1.282 68 Y HN 0.542 nan 8.280 nan 0.000 0.454 69 D N 2.103 122.488 120.400 -0.024 0.000 2.344 69 D HA 0.099 4.739 4.640 0.000 0.000 0.244 69 D C -0.034 176.299 176.300 0.055 0.000 1.134 69 D CA 0.292 54.308 54.000 0.026 0.000 0.930 69 D CB 0.617 41.497 40.800 0.133 0.000 1.175 69 D HN 0.694 nan 8.370 nan 0.000 0.437 70 N N 0.312 119.062 118.700 0.083 0.000 2.850 70 N HA -0.196 4.544 4.740 0.000 0.000 0.249 70 N C 0.906 176.502 175.510 0.143 0.000 1.060 70 N CA 0.547 53.680 53.050 0.138 0.000 0.825 70 N CB -0.872 37.692 38.487 0.128 0.000 1.132 70 N HN 0.477 nan 8.380 nan 0.000 0.564 71 R N -0.626 119.871 120.500 -0.005 0.000 2.062 71 R HA 0.026 4.366 4.340 0.000 0.000 0.226 71 R C 0.118 176.336 176.300 -0.136 0.000 1.125 71 R CA 0.875 56.883 56.100 -0.152 0.000 0.966 71 R CB -0.049 30.073 30.300 -0.295 0.000 0.861 71 R HN 0.177 nan 8.270 nan 0.000 0.433 72 Y N -0.166 120.173 120.300 0.066 0.000 2.526 72 Y HA -0.091 4.459 4.550 0.000 0.000 0.330 72 Y C 0.402 176.480 175.900 0.298 0.000 1.156 72 Y CA -0.225 57.936 58.100 0.101 0.000 1.419 72 Y CB 0.197 38.694 38.460 0.061 0.000 1.250 72 Y HN 0.006 nan 8.280 nan 0.000 0.540 73 W N 0.420 121.769 121.300 0.083 0.000 2.848 73 W HA 0.474 5.134 4.660 0.000 0.000 0.396 73 W C -0.343 176.084 176.519 -0.153 0.000 1.553 73 W CA -1.318 55.988 57.345 -0.064 0.000 1.488 73 W CB 0.238 29.647 29.460 -0.084 0.000 1.732 73 W HN 0.128 nan 8.180 nan 0.000 0.681 74 T N 2.357 116.788 114.554 -0.205 0.000 2.767 74 T HA 0.304 4.654 4.350 0.000 0.000 0.288 74 T C 0.059 174.572 174.700 -0.312 0.000 0.963 74 T CA -0.571 61.264 62.100 -0.441 0.000 1.019 74 T CB 0.495 68.789 68.868 -0.956 0.000 0.923 74 T HN 0.196 nan 8.240 nan 0.000 0.468 75 M N 4.300 123.876 119.600 -0.040 0.000 2.238 75 M HA 0.130 4.610 4.480 0.000 0.000 0.350 75 M C -0.315 176.194 176.300 0.348 0.000 1.321 75 M CA -0.269 55.120 55.300 0.149 0.000 1.097 75 M CB 0.431 33.098 32.600 0.112 0.000 1.713 75 M HN 0.691 nan 8.290 nan 0.000 0.455 76 W N 8.957 130.443 121.300 0.310 0.000 2.416 76 W HA 0.189 4.849 4.660 0.000 0.000 0.318 76 W C -0.149 176.482 176.519 0.186 0.000 1.150 76 W CA -0.251 57.298 57.345 0.339 0.000 1.392 76 W CB 0.385 30.012 29.460 0.278 0.000 1.311 76 W HN 0.894 nan 8.180 nan 0.000 0.436 77 K N 1.814 122.009 120.400 -0.340 0.000 1.791 77 K HA -0.303 4.017 4.320 0.000 0.000 0.140 77 K C -0.359 176.204 176.600 -0.062 0.000 1.312 77 K CA 1.336 57.443 56.287 -0.300 0.000 0.382 77 K CB -1.382 30.861 32.500 -0.429 0.000 0.635 77 K HN 0.521 nan 8.250 nan 0.000 0.838 78 L N 1.262 122.471 121.223 -0.023 0.000 2.309 78 L HA 0.484 4.824 4.340 0.000 0.000 0.261 78 L C -2.391 174.460 176.870 -0.031 0.000 1.021 78 L CA -2.317 52.539 54.840 0.026 0.000 0.823 78 L CB 1.780 43.888 42.059 0.082 0.000 1.366 78 L HN 0.346 nan 8.230 nan 0.000 0.423 79 P HA 0.084 nan 4.420 nan 0.000 0.266 79 P C -0.665 176.283 177.300 -0.587 0.000 1.195 79 P CA 0.245 63.123 63.100 -0.370 0.000 0.768 79 P CB 0.321 31.619 31.700 -0.670 0.000 0.838 80 M N 3.008 122.421 119.600 -0.313 0.000 3.422 80 M HA 0.206 4.687 4.480 0.000 0.000 0.248 80 M C -0.466 175.761 176.300 -0.121 0.000 1.433 80 M CA -0.141 55.069 55.300 -0.149 0.000 1.592 80 M CB -0.863 31.728 32.600 -0.016 0.000 1.078 80 M HN 0.175 nan 8.290 nan 0.000 0.578 81 F N 0.834 120.841 119.950 0.094 0.000 2.572 81 F HA 0.311 4.838 4.527 0.000 0.000 0.370 81 F C 1.614 177.452 175.800 0.064 0.000 1.103 81 F CA 0.852 58.901 58.000 0.081 0.000 1.286 81 F CB 0.066 39.102 39.000 0.060 0.000 1.105 81 F HN 0.784 nan 8.300 nan 0.000 0.583 82 G N 0.925 109.868 108.800 0.239 0.000 2.184 82 G HA2 -0.346 3.614 3.960 0.000 0.000 0.264 82 G HA3 -0.346 3.614 3.960 0.000 0.000 0.264 82 G C 0.305 175.265 174.900 0.099 0.000 0.975 82 G CA -0.148 45.039 45.100 0.145 0.000 0.642 82 G HN 0.958 nan 8.290 nan 0.000 0.536 83 C N 1.138 120.493 119.300 0.092 0.000 2.651 83 C HA 0.663 5.123 4.460 0.000 0.000 0.410 83 C C 1.591 176.612 174.990 0.051 0.000 1.372 83 C CA 0.277 59.334 59.018 0.065 0.000 1.707 83 C CB -0.438 27.336 27.740 0.057 0.000 2.501 83 C HN 0.501 nan 8.230 nan 0.000 0.598 84 R N 2.257 122.781 120.500 0.039 0.000 2.600 84 R HA 0.229 4.570 4.340 0.000 0.000 0.392 84 R C -0.910 175.404 176.300 0.022 0.000 1.032 84 R CA -0.171 55.943 56.100 0.023 0.000 1.139 84 R CB 0.223 30.534 30.300 0.017 0.000 1.400 84 R HN 0.715 nan 8.270 nan 0.000 0.566 85 D N 0.452 120.870 120.400 0.031 0.000 2.462 85 D HA 0.232 4.872 4.640 0.000 0.000 0.245 85 D C -1.976 174.346 176.300 0.036 0.000 1.122 85 D CA -2.503 51.515 54.000 0.030 0.000 0.864 85 D CB 2.014 42.833 40.800 0.031 0.000 1.098 85 D HN -0.219 nan 8.370 nan 0.000 0.541 86 P HA -0.117 nan 4.420 nan 0.000 0.218 86 P C 1.658 178.983 177.300 0.043 0.000 1.148 86 P CA 0.885 64.011 63.100 0.045 0.000 0.822 86 P CB 0.143 31.869 31.700 0.044 0.000 0.784 87 M N -0.945 118.677 119.600 0.036 0.000 2.213 87 M HA -0.156 4.325 4.480 0.000 0.000 0.263 87 M C 2.143 178.465 176.300 0.037 0.000 1.062 87 M CA 1.585 56.905 55.300 0.033 0.000 1.105 87 M CB -1.656 30.960 32.600 0.027 0.000 1.385 87 M HN 0.110 nan 8.290 nan 0.000 0.417 88 Q N -0.285 119.540 119.800 0.042 0.000 2.084 88 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 88 Q C 2.112 178.146 176.000 0.058 0.000 0.978 88 Q CA 1.379 57.212 55.803 0.050 0.000 0.844 88 Q CB 0.148 28.917 28.738 0.052 0.000 0.898 88 Q HN 0.354 nan 8.270 nan 0.000 0.426 89 V N 0.899 120.845 119.914 0.054 0.000 2.307 89 V HA -0.273 3.847 4.120 0.000 0.000 0.245 89 V C 2.225 178.344 176.094 0.042 0.000 1.045 89 V CA 1.445 63.777 62.300 0.054 0.000 1.024 89 V CB -0.549 31.307 31.823 0.055 0.000 0.651 89 V HN 0.363 nan 8.190 nan 0.000 0.449 90 L N -0.501 120.746 121.223 0.039 0.000 2.042 90 L HA -0.185 4.155 4.340 0.000 0.000 0.210 90 L C 2.815 179.693 176.870 0.014 0.000 1.076 90 L CA 1.685 56.541 54.840 0.026 0.000 0.749 90 L CB -0.635 41.441 42.059 0.028 0.000 0.893 90 L HN 0.230 nan 8.230 nan 0.000 0.432 91 R N -0.349 120.167 120.500 0.027 0.000 2.096 91 R HA -0.137 4.203 4.340 0.000 0.000 0.235 91 R C 2.199 178.522 176.300 0.038 0.000 1.127 91 R CA 0.965 57.083 56.100 0.030 0.000 0.968 91 R CB -0.166 30.160 30.300 0.043 0.000 0.861 91 R HN 0.354 nan 8.270 nan 0.000 0.440 92 E N 0.723 120.960 120.200 0.062 0.000 2.107 92 E HA -0.102 4.248 4.350 0.000 0.000 0.191 92 E C 2.059 178.606 176.600 -0.089 0.000 0.982 92 E CA 0.770 57.228 56.400 0.096 0.000 0.809 92 E CB -0.097 29.725 29.700 0.204 0.000 0.756 92 E HN 0.366 nan 8.360 nan 0.000 0.459 93 I N 0.586 121.104 120.570 -0.087 0.000 2.118 93 I HA -0.287 3.883 4.170 0.000 0.000 0.241 93 I C 2.430 178.438 176.117 -0.182 0.000 1.070 93 I CA 0.953 62.164 61.300 -0.148 0.000 1.327 93 I CB -0.464 37.493 38.000 -0.073 0.000 1.034 93 I HN -0.055 nan 8.210 nan 0.000 0.405 94 V N 1.083 120.931 119.914 -0.110 0.000 2.255 94 V HA -0.340 3.780 4.120 0.000 0.000 0.247 94 V C 2.735 178.740 176.094 -0.148 0.000 1.051 94 V CA 2.199 64.437 62.300 -0.103 0.000 1.018 94 V CB -1.048 30.745 31.823 -0.050 0.000 0.641 94 V HN 0.531 nan 8.190 nan 0.000 0.445 95 A N -1.204 121.544 122.820 -0.120 0.000 1.902 95 A HA -0.296 4.024 4.320 0.000 0.000 0.217 95 A C 2.426 179.756 177.584 -0.424 0.000 1.181 95 A CA 2.168 54.149 52.037 -0.093 0.000 0.623 95 A CB -1.180 17.915 19.000 0.158 0.000 0.818 95 A HN 0.639 nan 8.150 nan 0.000 0.443 96 C N -0.090 118.673 119.300 -0.896 0.000 2.462 96 C HA -0.105 4.355 4.460 0.000 0.000 0.278 96 C C 3.222 177.760 174.990 -0.754 0.000 1.253 96 C CA 2.321 60.366 59.018 -1.622 0.000 1.713 96 C CB -1.459 25.280 27.740 -1.668 0.000 2.049 96 C HN 0.744 nan 8.230 nan 0.000 0.477 97 T N -0.887 113.395 114.554 -0.452 0.000 2.833 97 T HA -0.236 4.114 4.350 0.000 0.000 0.269 97 T C 1.886 176.455 174.700 -0.217 0.000 1.054 97 T CA 1.902 63.844 62.100 -0.263 0.000 1.135 97 T CB -0.531 68.223 68.868 -0.190 0.000 0.869 97 T HN 0.734 nan 8.240 nan 0.000 0.466 98 K N 1.444 121.709 120.400 -0.224 0.000 2.057 98 K HA 0.118 4.438 4.320 0.000 0.000 0.206 98 K C 2.599 179.071 176.600 -0.213 0.000 1.050 98 K CA 1.074 57.258 56.287 -0.172 0.000 0.935 98 K CB -0.544 31.881 32.500 -0.126 0.000 0.715 98 K HN 0.404 nan 8.250 nan 0.000 0.439 99 A N 0.096 122.746 122.820 -0.284 0.000 1.968 99 A HA 0.002 4.322 4.320 0.000 0.000 0.217 99 A C 0.509 177.631 177.584 -0.769 0.000 1.169 99 A CA 0.829 52.605 52.037 -0.435 0.000 0.638 99 A CB -0.085 18.748 19.000 -0.278 0.000 0.812 99 A HN 0.284 nan 8.150 nan 0.000 0.446 100 F N -0.409 119.377 119.950 -0.274 0.000 2.531 100 F HA 0.315 4.842 4.527 0.000 0.000 0.333 100 F C -1.753 173.926 175.800 -0.200 0.000 1.292 100 F CA -1.803 56.054 58.000 -0.239 0.000 1.184 100 F CB 1.585 40.360 39.000 -0.374 0.000 1.426 100 F HN 0.077 nan 8.300 nan 0.000 0.559 101 P HA -0.081 nan 4.420 nan 0.000 0.229 101 P C 0.327 177.589 177.300 -0.065 0.000 1.160 101 P CA 1.231 64.286 63.100 -0.076 0.000 0.777 101 P CB 0.462 32.113 31.700 -0.082 0.000 0.814 102 D N -0.668 119.716 120.400 -0.026 0.000 2.402 102 D HA 0.259 4.899 4.640 0.000 0.000 0.216 102 D C 0.682 176.944 176.300 -0.064 0.000 1.128 102 D CA -0.007 53.966 54.000 -0.044 0.000 0.833 102 D CB 0.730 41.527 40.800 -0.004 0.000 0.971 102 D HN 0.121 nan 8.370 nan 0.000 0.503 103 A N 0.096 122.887 122.820 -0.049 0.000 2.294 103 A HA 0.520 4.840 4.320 0.000 0.000 0.330 103 A C -0.803 176.667 177.584 -0.190 0.000 1.133 103 A CA -0.508 51.495 52.037 -0.057 0.000 0.836 103 A CB 0.725 19.759 19.000 0.056 0.000 1.190 103 A HN -0.012 nan 8.150 nan 0.000 0.492 104 Y N 0.156 120.323 120.300 -0.221 0.000 2.359 104 Y HA 0.411 4.961 4.550 0.000 0.000 0.330 104 Y C 0.244 176.081 175.900 -0.105 0.000 1.143 104 Y CA 0.494 58.442 58.100 -0.253 0.000 1.318 104 Y CB 1.104 39.316 38.460 -0.413 0.000 1.234 104 Y HN 0.307 nan 8.280 nan 0.000 0.522 105 V N 4.941 124.940 119.914 0.141 0.000 2.638 105 V HA 0.569 4.689 4.120 0.000 0.000 0.306 105 V C -0.625 175.579 176.094 0.183 0.000 1.052 105 V CA -1.162 61.254 62.300 0.193 0.000 0.885 105 V CB 1.837 33.667 31.823 0.011 0.000 0.999 105 V HN 0.779 nan 8.190 nan 0.000 0.424 106 R N 3.812 124.440 120.500 0.213 0.000 2.740 106 R HA 0.858 5.198 4.340 0.000 0.000 0.282 106 R C -1.599 174.608 176.300 -0.156 0.000 0.969 106 R CA -0.868 55.209 56.100 -0.037 0.000 0.918 106 R CB 2.233 32.440 30.300 -0.155 0.000 1.175 106 R HN 0.533 nan 8.270 nan 0.000 0.464 107 L N 3.304 124.292 121.223 -0.391 0.000 2.289 107 L HA 0.555 4.895 4.340 0.000 0.000 0.285 107 L C -0.597 175.984 176.870 -0.481 0.000 1.049 107 L CA -0.437 54.143 54.840 -0.433 0.000 0.804 107 L CB 1.779 43.492 42.059 -0.577 0.000 1.195 107 L HN 0.682 nan 8.230 nan 0.000 0.428 108 V N 2.050 121.748 119.914 -0.359 0.000 3.141 108 V HA 1.069 5.189 4.120 0.000 0.000 0.312 108 V C -0.748 175.082 176.094 -0.441 0.000 1.157 108 V CA -0.198 61.846 62.300 -0.427 0.000 1.041 108 V CB 1.458 32.974 31.823 -0.510 0.000 1.071 108 V HN 1.195 nan 8.190 nan 0.000 0.441 109 A N 1.372 123.879 122.820 -0.522 0.000 2.486 109 A HA 0.922 5.242 4.320 0.000 0.000 0.300 109 A C -1.526 175.714 177.584 -0.574 0.000 1.048 109 A CA -0.433 51.360 52.037 -0.407 0.000 0.696 109 A CB 1.492 20.462 19.000 -0.050 0.000 1.278 109 A HN 0.875 nan 8.150 nan 0.000 0.405 110 F N 0.942 120.864 119.950 -0.047 0.000 2.480 110 F HA 0.516 5.043 4.527 0.000 0.000 0.329 110 F C 0.149 175.921 175.800 -0.046 0.000 1.091 110 F CA -0.599 57.358 58.000 -0.072 0.000 0.972 110 F CB 1.926 40.926 39.000 0.001 0.000 1.150 110 F HN 0.553 nan 8.300 nan 0.000 0.467 111 D N 1.784 122.226 120.400 0.070 0.000 2.303 111 D HA 0.113 4.753 4.640 0.000 0.000 0.236 111 D C 0.488 176.882 176.300 0.156 0.000 1.068 111 D CA -0.387 53.682 54.000 0.116 0.000 0.830 111 D CB 0.822 41.587 40.800 -0.059 0.000 1.109 111 D HN 0.573 nan 8.370 nan 0.000 0.496 112 N N 3.327 122.139 118.700 0.187 0.000 2.412 112 N HA -0.111 4.629 4.740 0.000 0.000 0.184 112 N C 0.753 176.317 175.510 0.090 0.000 1.101 112 N CA 0.436 53.564 53.050 0.130 0.000 0.881 112 N CB 0.239 38.813 38.487 0.144 0.000 0.969 112 N HN 0.363 nan 8.380 nan 0.000 0.459 113 Q N 1.110 120.972 119.800 0.102 0.000 2.089 113 Q HA 0.101 4.441 4.340 0.000 0.000 0.195 113 Q C 1.358 177.393 176.000 0.058 0.000 0.963 113 Q CA 1.107 56.957 55.803 0.077 0.000 0.834 113 Q CB -0.060 28.733 28.738 0.091 0.000 0.906 113 Q HN 0.449 nan 8.270 nan 0.000 0.452 114 K N 0.687 121.122 120.400 0.059 0.000 2.365 114 K HA -0.014 4.306 4.320 0.000 0.000 0.197 114 K C 0.204 176.819 176.600 0.027 0.000 1.042 114 K CA -0.029 56.280 56.287 0.035 0.000 0.987 114 K CB 0.193 32.707 32.500 0.023 0.000 0.779 114 K HN 0.153 nan 8.250 nan 0.000 0.484 115 Q N 0.809 120.631 119.800 0.037 0.000 2.447 115 Q HA -0.196 4.144 4.340 0.000 0.000 0.348 115 Q C -1.633 174.384 176.000 0.030 0.000 1.421 115 Q CA 0.133 55.953 55.803 0.028 0.000 0.978 115 Q CB -0.952 27.791 28.738 0.008 0.000 1.191 115 Q HN 0.112 nan 8.270 nan 0.000 0.371 116 V N 1.085 121.032 119.914 0.054 0.000 3.120 116 V HA 0.313 4.433 4.120 0.000 0.000 0.303 116 V C -0.878 175.288 176.094 0.119 0.000 1.238 116 V CA -0.590 61.747 62.300 0.061 0.000 1.008 116 V CB 2.174 33.995 31.823 -0.003 0.000 1.064 116 V HN 0.485 nan 8.190 nan 0.000 0.434 117 Q N 2.629 122.526 119.800 0.161 0.000 2.300 117 Q HA 0.212 4.552 4.340 0.000 0.000 0.280 117 Q C 0.178 176.058 176.000 -0.200 0.000 1.033 117 Q CA 0.596 56.389 55.803 -0.017 0.000 0.903 117 Q CB 0.946 29.638 28.738 -0.077 0.000 1.195 117 Q HN 0.755 nan 8.270 nan 0.000 0.386 118 I N 4.044 124.389 120.570 -0.375 0.000 4.181 118 I HA 0.212 4.382 4.170 0.000 0.000 0.331 118 I C -0.246 175.612 176.117 -0.432 0.000 1.312 118 I CA 0.098 61.086 61.300 -0.520 0.000 1.146 118 I CB 0.686 38.063 38.000 -1.039 0.000 1.074 118 I HN 0.769 nan 8.210 nan 0.000 0.402 119 M N -0.654 118.751 119.600 -0.325 0.000 2.682 119 M HA 0.699 5.179 4.480 0.000 0.000 0.272 119 M C -1.467 174.733 176.300 -0.166 0.000 1.232 119 M CA -0.351 54.861 55.300 -0.147 0.000 0.849 119 M CB 2.081 34.702 32.600 0.035 0.000 1.695 119 M HN -0.135 nan 8.290 nan 0.000 0.481 120 G N 2.292 111.053 108.800 -0.065 0.000 2.503 120 G HA2 0.569 4.529 3.960 0.000 0.000 0.305 120 G HA3 0.569 4.529 3.960 0.000 0.000 0.305 120 G C -2.001 172.915 174.900 0.026 0.000 1.575 120 G CA -0.478 44.526 45.100 -0.161 0.000 0.890 120 G HN 1.514 nan 8.290 nan 0.000 0.612 121 F N 0.090 120.018 119.950 -0.036 0.000 2.719 121 F HA 0.760 5.287 4.527 0.000 0.000 0.309 121 F C -1.314 174.499 175.800 0.022 0.000 1.138 121 F CA -1.633 56.387 58.000 0.033 0.000 0.943 121 F CB 1.270 40.395 39.000 0.209 0.000 1.304 121 F HN 0.542 nan 8.300 nan 0.000 0.445 122 L N 2.711 124.057 121.223 0.205 0.000 2.410 122 L HA 0.474 4.814 4.340 0.000 0.000 0.273 122 L C 0.670 177.613 176.870 0.122 0.000 1.152 122 L CA 0.166 55.033 54.840 0.045 0.000 0.855 122 L CB 1.538 43.535 42.059 -0.102 0.000 1.129 122 L HN 0.800 nan 8.230 nan 0.000 0.463 123 V N 1.089 121.016 119.914 0.021 0.000 3.604 123 V HA 0.365 4.485 4.120 0.000 0.000 0.277 123 V C 0.146 176.214 176.094 -0.043 0.000 1.399 123 V CA 0.087 62.408 62.300 0.036 0.000 1.034 123 V CB -0.304 31.526 31.823 0.012 0.000 0.824 123 V HN 0.850 nan 8.190 nan 0.000 0.439 124 Q N 1.630 121.374 119.800 -0.093 0.000 2.353 124 Q HA 0.569 4.909 4.340 0.000 0.000 0.275 124 Q C -1.217 174.618 176.000 -0.274 0.000 1.029 124 Q CA -0.794 54.912 55.803 -0.162 0.000 0.848 124 Q CB 2.682 31.332 28.738 -0.146 0.000 1.390 124 Q HN 0.691 nan 8.270 nan 0.000 0.401 125 R N 2.062 122.329 120.500 -0.389 0.000 2.803 125 R HA 0.709 5.049 4.340 0.000 0.000 0.276 125 R C -2.644 173.332 176.300 -0.541 0.000 0.978 125 R CA -1.837 53.851 56.100 -0.686 0.000 0.939 125 R CB 1.443 31.340 30.300 -0.672 0.000 1.179 125 R HN 0.343 nan 8.270 nan 0.000 0.472 126 P HA -0.005 nan 4.420 nan 0.000 0.266 126 P C 0.245 177.449 177.300 -0.160 0.000 1.195 126 P CA 0.104 63.008 63.100 -0.327 0.000 0.768 126 P CB 0.736 32.258 31.700 -0.296 0.000 0.838 127 K N 1.382 121.737 120.400 -0.075 0.000 2.283 127 K HA -0.105 4.215 4.320 0.000 0.000 0.202 127 K C 1.842 178.475 176.600 0.054 0.000 1.048 127 K CA 2.017 58.307 56.287 0.005 0.000 0.948 127 K CB -1.393 31.106 32.500 -0.001 0.000 0.742 127 K HN 0.670 nan 8.250 nan 0.000 0.458 128 S N -0.439 115.281 115.700 0.033 0.000 2.603 128 S HA 0.487 4.957 4.470 0.000 0.000 0.220 128 S C 1.080 175.750 174.600 0.116 0.000 0.967 128 S CA 0.130 58.367 58.200 0.062 0.000 0.920 128 S CB -0.416 62.809 63.200 0.041 0.000 0.773 128 S HN 0.688 nan 8.310 nan 0.000 0.529 129 A N 1.370 124.288 122.820 0.164 0.000 2.492 129 A HA 0.474 4.794 4.320 0.000 0.000 0.254 129 A C 0.968 178.774 177.584 0.370 0.000 1.091 129 A CA -0.671 51.547 52.037 0.302 0.000 0.768 129 A CB 0.228 19.428 19.000 0.334 0.000 1.028 129 A HN 0.363 nan 8.150 nan 0.000 0.498 130 R N 0.719 121.379 120.500 0.267 0.000 2.535 130 R HA 0.094 4.435 4.340 0.000 0.000 0.323 130 R C -0.122 176.233 176.300 0.091 0.000 0.979 130 R CA 0.430 56.595 56.100 0.107 0.000 1.120 130 R CB 0.043 30.375 30.300 0.054 0.000 1.306 130 R HN 0.979 nan 8.270 nan 0.000 0.540 131 D N -0.400 120.168 120.400 0.280 0.000 2.388 131 D HA 0.010 4.650 4.640 0.000 0.000 0.221 131 D C 0.460 176.940 176.300 0.299 0.000 1.133 131 D CA -0.441 53.697 54.000 0.230 0.000 0.831 131 D CB -0.064 40.886 40.800 0.250 0.000 0.962 131 D HN 0.537 nan 8.370 nan 0.000 0.502 132 W N -0.290 121.059 121.300 0.081 0.000 3.031 132 W HA 0.629 5.289 4.660 0.000 0.000 0.337 132 W C -0.993 175.530 176.519 0.006 0.000 1.187 132 W CA -0.953 56.432 57.345 0.068 0.000 1.166 132 W CB 0.533 30.081 29.460 0.148 0.000 1.437 132 W HN -0.368 nan 8.180 nan 0.000 0.551 133 Q N 2.448 122.234 119.800 -0.022 0.000 2.306 133 Q HA 0.442 4.782 4.340 0.000 0.000 0.265 133 Q C -2.108 173.823 176.000 -0.115 0.000 1.022 133 Q CA -2.057 53.602 55.803 -0.240 0.000 0.853 133 Q CB 2.054 30.663 28.738 -0.213 0.000 1.327 133 Q HN 0.174 nan 8.270 nan 0.000 0.449 134 P HA 0.024 nan 4.420 nan 0.000 0.269 134 P C 0.072 177.363 177.300 -0.016 0.000 1.215 134 P CA 0.161 63.234 63.100 -0.044 0.000 0.780 134 P CB 0.636 32.269 31.700 -0.111 0.000 0.898 135 A N 2.681 125.531 122.820 0.050 0.000 1.903 135 A HA -0.316 4.004 4.320 0.000 0.000 0.219 135 A C 2.189 179.766 177.584 -0.012 0.000 1.191 135 A CA 2.676 54.734 52.037 0.036 0.000 0.638 135 A CB -2.184 16.861 19.000 0.076 0.000 0.823 135 A HN 0.711 nan 8.150 nan 0.000 0.451 136 N N -1.106 117.583 118.700 -0.019 0.000 2.515 136 N HA 0.191 4.931 4.740 0.000 0.000 0.185 136 N C 1.431 176.896 175.510 -0.075 0.000 1.109 136 N CA 1.810 54.841 53.050 -0.031 0.000 0.903 136 N CB -0.717 37.759 38.487 -0.019 0.000 0.969 136 N HN 0.911 nan 8.380 nan 0.000 0.450 137 K N 0.372 120.700 120.400 -0.120 0.000 2.414 137 K HA 0.282 4.603 4.320 0.000 0.000 0.204 137 K C 1.654 178.103 176.600 -0.253 0.000 1.026 137 K CA -0.214 55.976 56.287 -0.162 0.000 1.108 137 K CB -0.310 32.092 32.500 -0.163 0.000 0.855 137 K HN 0.507 nan 8.250 nan 0.000 0.517 138 R N 0.659 120.961 120.500 -0.331 0.000 2.153 138 R HA 0.022 4.362 4.340 0.000 0.000 0.218 138 R C 0.712 176.527 176.300 -0.809 0.000 1.072 138 R CA 1.250 56.946 56.100 -0.674 0.000 0.990 138 R CB 0.257 30.051 30.300 -0.844 0.000 0.889 138 R HN 0.479 nan 8.270 nan 0.000 0.452 139 S N -0.307 115.155 115.700 -0.397 0.000 2.566 139 S HA 0.603 5.073 4.470 0.000 0.000 0.298 139 S C -0.147 174.397 174.600 -0.093 0.000 1.083 139 S CA -0.905 57.192 58.200 -0.172 0.000 0.978 139 S CB 2.254 65.493 63.200 0.066 0.000 1.073 139 S HN 0.002 nan 8.310 nan 0.000 0.491 140 V N 0.000 119.885 119.914 -0.049 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 140 V CB 0.000 31.792 31.823 -0.051 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556