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 1jc4_1_B DATA FIRST_RESID 4 DATA SEQUENCE EDLFICIDHV AYACPDADEA SKYYQETFGW HELHREENPE QGVVEIXXAP DATA SEQUENCE AAKLTEHXTQ VQVXAPLNDE STVAKWLAKH NGRAGLHHXA WRVDDIDAVS DATA SEQUENCE ATLRERGVQL LYDEPKLGTG GNRINFXHPK SGKGVLIELT QYPK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.582 176.600 -0.030 0.000 1.382 4 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 4 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 5 D N 2.159 122.538 120.400 -0.036 0.000 2.312 5 D HA 0.211 4.851 4.640 -0.001 0.000 0.252 5 D C 0.763 176.998 176.300 -0.108 0.000 1.150 5 D CA 0.169 54.144 54.000 -0.042 0.000 0.870 5 D CB 1.134 41.919 40.800 -0.026 0.000 1.153 5 D HN 0.363 nan 8.370 nan 0.000 0.457 6 L N 1.218 122.322 121.223 -0.198 0.000 2.554 6 L HA 0.178 4.518 4.340 -0.001 0.000 0.225 6 L C 0.044 176.453 176.870 -0.770 0.000 1.104 6 L CA 0.400 54.940 54.840 -0.500 0.000 0.866 6 L CB 0.095 41.736 42.059 -0.696 0.000 1.047 6 L HN 0.189 nan 8.230 nan 0.000 0.468 7 F N -1.120 118.825 119.950 -0.009 0.000 2.507 7 F HA 0.361 4.888 4.527 -0.001 0.000 0.325 7 F C 0.942 176.714 175.800 -0.046 0.000 1.116 7 F CA -0.801 57.189 58.000 -0.018 0.000 0.930 7 F CB 1.263 40.223 39.000 -0.067 0.000 1.146 7 F HN -0.234 nan 8.300 nan 0.000 0.447 8 I N 1.226 121.884 120.570 0.147 0.000 2.193 8 I HA -0.106 4.064 4.170 -0.001 0.000 0.240 8 I C 0.669 176.864 176.117 0.129 0.000 1.084 8 I CA 1.021 62.383 61.300 0.104 0.000 1.365 8 I CB 0.000 38.020 38.000 0.033 0.000 1.064 8 I HN 0.734 nan 8.210 nan 0.000 0.410 9 C N -1.966 117.390 119.300 0.094 0.000 3.216 9 C HA 0.402 4.862 4.460 -0.001 0.000 0.346 9 C C -0.584 174.410 174.990 0.006 0.000 1.384 9 C CA -1.671 57.366 59.018 0.032 0.000 1.208 9 C CB 0.282 28.098 27.740 0.127 0.000 1.483 9 C HN 0.122 nan 8.230 nan 0.000 0.453 10 I N 1.994 122.546 120.570 -0.029 0.000 2.436 10 I HA 0.136 4.305 4.170 -0.001 0.000 0.289 10 I C 1.170 177.374 176.117 0.146 0.000 1.083 10 I CA 0.648 61.997 61.300 0.081 0.000 1.372 10 I CB 0.634 38.680 38.000 0.077 0.000 1.408 10 I HN 0.868 nan 8.210 nan 0.000 0.516 11 D N 5.495 126.007 120.400 0.187 0.000 2.103 11 D HA -0.096 4.543 4.640 -0.001 0.000 0.199 11 D C 0.373 176.871 176.300 0.330 0.000 0.978 11 D CA 1.508 55.657 54.000 0.248 0.000 0.829 11 D CB 0.382 41.386 40.800 0.340 0.000 0.981 11 D HN 0.676 nan 8.370 nan 0.000 0.464 12 H N -3.480 115.694 119.070 0.172 0.000 2.987 12 H HA 0.387 4.943 4.556 -0.000 0.000 0.316 12 H C -1.714 173.669 175.328 0.092 0.000 1.380 12 H CA -0.981 55.149 56.048 0.136 0.000 1.160 12 H CB 0.261 30.093 29.762 0.117 0.000 1.865 12 H HN -0.191 nan 8.280 nan 0.000 0.521 13 V N 1.214 121.233 119.914 0.175 0.000 2.409 13 V HA 0.581 4.701 4.120 -0.001 0.000 0.291 13 V C 0.566 176.695 176.094 0.057 0.000 1.020 13 V CA -0.362 61.970 62.300 0.054 0.000 0.848 13 V CB 0.870 32.749 31.823 0.094 0.000 0.990 13 V HN 0.963 nan 8.190 nan 0.000 0.430 14 A N 4.845 127.582 122.820 -0.139 0.000 2.328 14 A HA 0.671 4.990 4.320 -0.001 0.000 0.284 14 A C -1.041 176.516 177.584 -0.044 0.000 1.160 14 A CA -0.217 51.719 52.037 -0.169 0.000 0.818 14 A CB 0.263 18.892 19.000 -0.618 0.000 1.087 14 A HN 0.944 nan 8.150 nan 0.000 0.504 15 Y N 2.342 122.548 120.300 -0.157 0.000 2.331 15 Y HA 0.585 5.134 4.550 -0.001 0.000 0.334 15 Y C -0.102 175.678 175.900 -0.199 0.000 0.960 15 Y CA -0.910 57.106 58.100 -0.140 0.000 1.130 15 Y CB 1.180 39.586 38.460 -0.091 0.000 1.164 15 Y HN 0.869 nan 8.280 nan 0.000 0.458 16 A N 5.202 127.580 122.820 -0.737 0.000 2.301 16 A HA 0.821 5.140 4.320 -0.001 0.000 0.312 16 A C -0.643 176.479 177.584 -0.769 0.000 1.182 16 A CA 0.123 51.728 52.037 -0.721 0.000 0.826 16 A CB -0.187 18.306 19.000 -0.845 0.000 1.134 16 A HN 1.293 nan 8.150 nan 0.000 0.501 17 C N 0.101 119.098 119.300 -0.505 0.000 3.321 17 C HA 0.744 5.204 4.460 -0.001 0.000 0.329 17 C C -2.379 172.533 174.990 -0.130 0.000 1.394 17 C CA -1.133 57.686 59.018 -0.332 0.000 1.291 17 C CB 0.758 28.263 27.740 -0.392 0.000 1.606 17 C HN 0.522 nan 8.230 nan 0.000 0.463 18 P HA 0.041 nan 4.420 nan 0.000 0.217 18 P C -0.179 177.110 177.300 -0.018 0.000 1.150 18 P CA 1.679 64.770 63.100 -0.016 0.000 0.832 18 P CB 0.153 31.855 31.700 0.003 0.000 0.787 19 D N -1.735 118.657 120.400 -0.014 0.000 2.575 19 D HA 0.325 4.965 4.640 -0.001 0.000 0.250 19 D C 0.580 176.883 176.300 0.005 0.000 1.279 19 D CA -0.477 53.521 54.000 -0.003 0.000 0.925 19 D CB 1.808 42.612 40.800 0.007 0.000 1.261 19 D HN -0.149 nan 8.370 nan 0.000 0.567 20 A N 3.855 126.671 122.820 -0.007 0.000 1.898 20 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 20 A C 1.603 179.199 177.584 0.019 0.000 1.181 20 A CA 1.288 53.325 52.037 -0.001 0.000 0.620 20 A CB -0.064 18.925 19.000 -0.019 0.000 0.819 20 A HN 0.549 nan 8.150 nan 0.000 0.442 21 D N -0.521 119.889 120.400 0.018 0.000 2.104 21 D HA -0.192 4.448 4.640 -0.001 0.000 0.194 21 D C 1.904 178.230 176.300 0.044 0.000 0.994 21 D CA 1.638 55.654 54.000 0.026 0.000 0.830 21 D CB -0.409 40.402 40.800 0.019 0.000 0.959 21 D HN 0.750 nan 8.370 nan 0.000 0.452 22 E N 0.513 120.739 120.200 0.044 0.000 2.077 22 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 22 E C 1.959 178.622 176.600 0.104 0.000 0.989 22 E CA 1.139 57.574 56.400 0.058 0.000 0.800 22 E CB 0.001 29.722 29.700 0.035 0.000 0.746 22 E HN 0.170 nan 8.360 nan 0.000 0.452 23 A N 0.606 123.494 122.820 0.114 0.000 1.877 23 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 23 A C 2.380 180.077 177.584 0.189 0.000 1.186 23 A CA 1.868 54.017 52.037 0.187 0.000 0.620 23 A CB -0.950 18.170 19.000 0.200 0.000 0.822 23 A HN 0.356 nan 8.150 nan 0.000 0.443 24 S N -0.641 115.112 115.700 0.088 0.000 2.356 24 S HA -0.187 4.282 4.470 -0.001 0.000 0.223 24 S C 2.140 176.816 174.600 0.127 0.000 1.032 24 S CA 1.672 59.917 58.200 0.076 0.000 1.005 24 S CB -0.300 62.925 63.200 0.042 0.000 0.867 24 S HN 0.469 nan 8.310 nan 0.000 0.449 25 K N 0.134 120.597 120.400 0.104 0.000 2.063 25 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 25 K C 1.906 178.556 176.600 0.084 0.000 1.048 25 K CA 1.551 57.886 56.287 0.080 0.000 0.928 25 K CB -0.943 31.598 32.500 0.068 0.000 0.713 25 K HN 0.607 nan 8.250 nan 0.000 0.442 26 Y N 0.654 120.951 120.300 -0.005 0.000 2.128 26 Y HA -0.292 4.258 4.550 -0.001 0.000 0.284 26 Y C 2.244 178.030 175.900 -0.189 0.000 1.154 26 Y CA 1.470 59.506 58.100 -0.105 0.000 1.149 26 Y CB -0.656 37.753 38.460 -0.084 0.000 0.976 26 Y HN 0.019 nan 8.280 nan 0.000 0.505 27 Y N 0.847 121.019 120.300 -0.213 0.000 2.165 27 Y HA -0.318 4.232 4.550 -0.001 0.000 0.286 27 Y C 2.618 178.444 175.900 -0.123 0.000 1.155 27 Y CA 2.210 60.187 58.100 -0.204 0.000 1.164 27 Y CB -0.664 37.792 38.460 -0.007 0.000 0.978 27 Y HN 0.302 nan 8.280 nan 0.000 0.513 28 Q N -0.492 119.352 119.800 0.074 0.000 1.990 28 Q HA -0.164 4.175 4.340 -0.001 0.000 0.200 28 Q C 2.166 178.112 176.000 -0.090 0.000 0.980 28 Q CA 1.437 57.247 55.803 0.012 0.000 0.832 28 Q CB -0.153 28.592 28.738 0.012 0.000 0.897 28 Q HN 0.418 nan 8.270 nan 0.000 0.427 29 E N 0.176 120.295 120.200 -0.135 0.000 2.058 29 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 29 E C 2.002 178.449 176.600 -0.256 0.000 0.997 29 E CA 1.664 57.968 56.400 -0.159 0.000 0.801 29 E CB -0.328 29.297 29.700 -0.124 0.000 0.746 29 E HN 0.323 nan 8.360 nan 0.000 0.450 30 T N 0.417 114.653 114.554 -0.530 0.000 2.939 30 T HA 0.030 4.379 4.350 -0.001 0.000 0.254 30 T C 1.340 175.781 174.700 -0.432 0.000 1.041 30 T CA 0.531 62.231 62.100 -0.666 0.000 1.142 30 T CB -0.090 67.957 68.868 -1.369 0.000 0.874 30 T HN 0.012 nan 8.240 nan 0.000 0.452 31 F N 0.712 120.456 119.950 -0.343 0.000 2.746 31 F HA 0.424 4.951 4.527 -0.001 0.000 0.297 31 F C 2.021 177.856 175.800 0.059 0.000 1.113 31 F CA -0.552 57.343 58.000 -0.175 0.000 1.367 31 F CB -0.762 38.008 39.000 -0.384 0.000 1.111 31 F HN 0.291 nan 8.300 nan 0.000 0.590 32 G N -0.709 108.181 108.800 0.150 0.000 2.143 32 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.248 32 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.248 32 G C 0.083 175.017 174.900 0.056 0.000 0.991 32 G CA -0.188 44.948 45.100 0.060 0.000 0.689 32 G HN 0.194 nan 8.290 nan 0.000 0.522 33 W N 0.501 121.770 121.300 -0.051 0.000 2.086 33 W HA 0.665 5.325 4.660 -0.001 0.000 0.355 33 W C 1.065 177.487 176.519 -0.160 0.000 1.313 33 W CA -0.101 57.263 57.345 0.032 0.000 1.358 33 W CB 0.438 30.063 29.460 0.276 0.000 1.166 33 W HN 0.171 nan 8.180 nan 0.000 0.630 34 H N 0.980 120.221 119.070 0.285 0.000 2.495 34 H HA 0.164 4.720 4.556 -0.001 0.000 0.348 34 H C -0.930 174.499 175.328 0.168 0.000 1.113 34 H CA -0.834 55.311 56.048 0.162 0.000 1.195 34 H CB 1.873 31.670 29.762 0.058 0.000 1.521 34 H HN 0.350 nan 8.280 nan 0.000 0.509 35 E N 3.671 123.996 120.200 0.208 0.000 2.152 35 E HA 0.112 4.462 4.350 -0.001 0.000 0.285 35 E C 0.283 176.928 176.600 0.076 0.000 1.043 35 E CA -0.271 56.208 56.400 0.132 0.000 0.839 35 E CB 0.662 30.410 29.700 0.080 0.000 1.069 35 E HN 0.571 nan 8.360 nan 0.000 0.399 36 L N 3.461 124.725 121.223 0.067 0.000 2.130 36 L HA 0.133 4.473 4.340 -0.001 0.000 0.200 36 L C 0.426 177.133 176.870 -0.271 0.000 1.075 36 L CA 0.595 55.413 54.840 -0.037 0.000 0.768 36 L CB -0.046 42.076 42.059 0.105 0.000 0.933 36 L HN 0.583 nan 8.230 nan 0.000 0.451 37 H N -1.528 117.552 119.070 0.016 0.000 2.980 37 H HA 0.563 5.119 4.556 -0.001 0.000 0.367 37 H C -0.957 174.366 175.328 -0.008 0.000 1.206 37 H CA -0.699 55.347 56.048 -0.003 0.000 1.126 37 H CB 1.701 31.448 29.762 -0.025 0.000 1.838 37 H HN -0.128 nan 8.280 nan 0.000 0.552 38 R N 1.178 121.749 120.500 0.118 0.000 2.686 38 R HA 0.414 4.754 4.340 -0.001 0.000 0.283 38 R C -1.079 175.250 176.300 0.048 0.000 0.978 38 R CA -0.904 55.229 56.100 0.056 0.000 0.897 38 R CB 2.650 32.968 30.300 0.031 0.000 1.192 38 R HN 0.570 nan 8.270 nan 0.000 0.457 39 E N 2.186 122.397 120.200 0.018 0.000 2.356 39 E HA 0.242 4.592 4.350 -0.001 0.000 0.275 39 E C -1.716 174.881 176.600 -0.004 0.000 0.904 39 E CA -0.450 55.953 56.400 0.004 0.000 0.757 39 E CB 2.555 32.248 29.700 -0.012 0.000 1.232 39 E HN 0.643 nan 8.360 nan 0.000 0.442 40 E N 2.695 122.892 120.200 -0.005 0.000 2.265 40 E HA 0.270 4.620 4.350 -0.001 0.000 0.262 40 E C -1.301 175.295 176.600 -0.008 0.000 0.889 40 E CA -0.552 55.844 56.400 -0.007 0.000 0.789 40 E CB 0.936 30.633 29.700 -0.004 0.000 1.221 40 E HN 0.280 nan 8.360 nan 0.000 0.414 41 N N 6.033 124.727 118.700 -0.010 0.000 2.621 41 N HA 0.211 4.951 4.740 -0.001 0.000 0.237 41 N C -1.917 173.589 175.510 -0.007 0.000 0.997 41 N CA -2.144 50.901 53.050 -0.008 0.000 0.918 41 N CB 1.442 39.924 38.487 -0.009 0.000 1.122 41 N HN 0.357 nan 8.380 nan 0.000 0.510 42 P HA -0.081 nan 4.420 nan 0.000 0.222 42 P C 0.567 177.865 177.300 -0.003 0.000 1.147 42 P CA 0.973 64.070 63.100 -0.004 0.000 0.790 42 P CB 0.789 32.487 31.700 -0.003 0.000 0.780 43 E N 0.398 120.596 120.200 -0.003 0.000 2.086 43 E HA -0.071 4.279 4.350 -0.001 0.000 0.190 43 E C 2.161 178.760 176.600 -0.001 0.000 0.975 43 E CA 0.950 57.348 56.400 -0.002 0.000 0.813 43 E CB -0.447 29.251 29.700 -0.003 0.000 0.768 43 E HN 0.445 nan 8.360 nan 0.000 0.457 44 Q N -0.369 119.430 119.800 -0.002 0.000 2.432 44 Q HA 0.084 4.423 4.340 -0.001 0.000 0.205 44 Q C 0.484 176.483 176.000 -0.003 0.000 0.945 44 Q CA 0.491 56.294 55.803 -0.001 0.000 0.924 44 Q CB 0.372 29.109 28.738 -0.001 0.000 1.016 44 Q HN 0.343 nan 8.270 nan 0.000 0.503 45 G N 0.961 109.759 108.800 -0.004 0.000 2.314 45 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.292 45 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.292 45 G C -0.342 174.551 174.900 -0.011 0.000 1.059 45 G CA 0.214 45.311 45.100 -0.005 0.000 0.982 45 G HN 0.188 nan 8.290 nan 0.000 0.505 46 V N -0.781 119.123 119.914 -0.016 0.000 2.841 46 V HA 0.739 4.858 4.120 -0.001 0.000 0.310 46 V C -0.061 176.016 176.094 -0.028 0.000 1.090 46 V CA -0.732 61.550 62.300 -0.029 0.000 0.930 46 V CB 2.191 33.991 31.823 -0.038 0.000 1.014 46 V HN 0.651 nan 8.190 nan 0.000 0.425 47 V N 3.868 123.761 119.914 -0.035 0.000 2.495 47 V HA 0.647 4.767 4.120 -0.001 0.000 0.298 47 V C -0.462 175.607 176.094 -0.042 0.000 1.031 47 V CA 0.003 62.285 62.300 -0.029 0.000 0.871 47 V CB 1.779 33.589 31.823 -0.022 0.000 0.988 47 V HN 1.029 nan 8.190 nan 0.000 0.432 48 E N 5.864 126.043 120.200 -0.035 0.000 2.256 48 E HA 0.682 5.031 4.350 -0.001 0.000 0.267 48 E C -1.113 175.471 176.600 -0.026 0.000 0.892 48 E CA -0.565 55.809 56.400 -0.044 0.000 0.775 48 E CB 2.690 32.361 29.700 -0.049 0.000 1.207 48 E HN 0.650 nan 8.360 nan 0.000 0.420 53 P HA 0.208 nan 4.420 nan 0.000 0.237 53 P C 0.453 177.514 177.300 -0.398 0.000 1.178 53 P CA 1.540 63.851 63.100 -1.315 0.000 0.766 53 P CB 0.316 31.255 31.700 -1.268 0.000 0.876 54 A N -0.934 121.753 122.820 -0.222 0.000 2.556 54 A HA 0.657 4.977 4.320 -0.001 0.000 0.294 54 A C 1.180 178.487 177.584 -0.461 0.000 1.091 54 A CA -0.046 51.849 52.037 -0.237 0.000 0.704 54 A CB 1.045 19.925 19.000 -0.199 0.000 1.300 54 A HN -0.080 nan 8.150 nan 0.000 0.406 55 A N 0.433 122.719 122.820 -0.890 0.000 1.969 55 A HA 0.127 4.447 4.320 -0.001 0.000 0.218 55 A C 0.893 178.314 177.584 -0.272 0.000 1.169 55 A CA 1.236 52.852 52.037 -0.701 0.000 0.635 55 A CB -0.159 18.483 19.000 -0.595 0.000 0.810 55 A HN 0.485 nan 8.150 nan 0.000 0.445 56 K N 0.257 120.532 120.400 -0.208 0.000 2.244 56 K HA 0.551 4.871 4.320 -0.001 0.000 0.260 56 K C -1.040 175.512 176.600 -0.079 0.000 0.951 56 K CA -0.325 55.898 56.287 -0.107 0.000 0.826 56 K CB 1.602 34.051 32.500 -0.085 0.000 1.108 56 K HN 0.242 nan 8.250 nan 0.000 0.433 57 L N 2.849 124.052 121.223 -0.034 0.000 2.331 57 L HA 0.182 4.521 4.340 -0.001 0.000 0.278 57 L C 1.082 177.946 176.870 -0.010 0.000 1.106 57 L CA -0.287 54.547 54.840 -0.011 0.000 0.824 57 L CB 0.715 42.795 42.059 0.035 0.000 1.142 57 L HN 0.700 nan 8.230 nan 0.000 0.443 58 T N -1.864 112.683 114.554 -0.011 0.000 2.847 58 T HA 0.102 4.452 4.350 -0.001 0.000 0.279 58 T C 0.974 175.664 174.700 -0.016 0.000 0.984 58 T CA -0.692 61.404 62.100 -0.007 0.000 0.988 58 T CB 1.546 70.418 68.868 0.007 0.000 1.040 58 T HN 0.730 nan 8.240 nan 0.000 0.528 59 E N 0.611 120.778 120.200 -0.055 0.000 2.108 59 E HA -0.250 4.099 4.350 -0.001 0.000 0.203 59 E C 0.044 176.454 176.600 -0.317 0.000 1.022 59 E CA 1.557 57.832 56.400 -0.208 0.000 0.823 59 E CB -0.101 29.405 29.700 -0.323 0.000 0.744 59 E HN 0.803 nan 8.360 nan 0.000 0.456 63 Q N 0.551 120.505 119.800 0.256 0.000 2.252 63 Q HA 0.839 5.179 4.340 -0.001 0.000 0.256 63 Q C -0.872 175.334 176.000 0.345 0.000 1.020 63 Q CA -1.135 54.849 55.803 0.300 0.000 0.913 63 Q CB 2.195 31.071 28.738 0.230 0.000 1.286 63 Q HN 0.400 nan 8.270 nan 0.000 0.480 64 V N 1.402 121.529 119.914 0.355 0.000 2.384 64 V HA 0.195 4.315 4.120 -0.001 0.000 0.287 64 V C -0.702 175.445 176.094 0.088 0.000 1.020 64 V CA -0.491 61.929 62.300 0.200 0.000 0.850 64 V CB 1.475 33.337 31.823 0.065 0.000 0.987 64 V HN 0.625 nan 8.190 nan 0.000 0.436 65 Q N 4.468 124.310 119.800 0.070 0.000 2.360 65 Q HA 0.538 4.878 4.340 -0.001 0.000 0.254 65 Q C -0.861 175.128 176.000 -0.018 0.000 0.975 65 Q CA -0.313 55.478 55.803 -0.020 0.000 0.912 65 Q CB 1.583 30.267 28.738 -0.090 0.000 1.212 65 Q HN 0.614 nan 8.270 nan 0.000 0.452 69 P HA 0.471 nan 4.420 nan 0.000 0.286 69 P C -0.152 177.142 177.300 -0.011 0.000 1.261 69 P CA -0.242 62.848 63.100 -0.017 0.000 0.821 69 P CB 1.360 33.062 31.700 0.004 0.000 1.013 70 L N 1.913 123.131 121.223 -0.008 0.000 2.477 70 L HA 0.168 4.508 4.340 -0.001 0.000 0.220 70 L C 0.689 177.559 176.870 0.000 0.000 1.106 70 L CA 1.258 56.095 54.840 -0.005 0.000 0.851 70 L CB -0.920 41.136 42.059 -0.005 0.000 0.994 70 L HN 0.617 nan 8.230 nan 0.000 0.462 71 N N -4.709 113.992 118.700 0.003 0.000 3.046 71 N HA 0.094 4.833 4.740 -0.001 0.000 0.243 71 N C -0.362 175.155 175.510 0.012 0.000 1.452 71 N CA -0.574 52.480 53.050 0.006 0.000 0.882 71 N CB 0.070 38.560 38.487 0.005 0.000 1.425 71 N HN -0.261 nan 8.380 nan 0.000 0.517 72 D N -0.341 120.067 120.400 0.013 0.000 2.378 72 D HA -0.065 4.574 4.640 -0.001 0.000 0.222 72 D C 0.044 176.355 176.300 0.019 0.000 0.980 72 D CA 1.121 55.132 54.000 0.017 0.000 0.907 72 D CB 0.111 40.919 40.800 0.013 0.000 0.899 72 D HN 0.595 nan 8.370 nan 0.000 0.527 73 E N 0.223 120.432 120.200 0.016 0.000 2.474 73 E HA 0.003 4.353 4.350 -0.001 0.000 0.194 73 E C 0.600 177.212 176.600 0.020 0.000 1.041 73 E CA -0.134 56.276 56.400 0.016 0.000 0.874 73 E CB 0.273 29.980 29.700 0.011 0.000 0.914 73 E HN 0.100 nan 8.360 nan 0.000 0.498 74 S N -0.149 115.564 115.700 0.021 0.000 2.580 74 S HA 0.050 4.520 4.470 -0.001 0.000 0.274 74 S C 1.573 176.197 174.600 0.040 0.000 1.329 74 S CA -0.015 58.197 58.200 0.021 0.000 1.036 74 S CB 1.330 64.536 63.200 0.010 0.000 0.919 74 S HN 0.248 nan 8.310 nan 0.000 0.515 75 T N 0.163 114.740 114.554 0.037 0.000 2.778 75 T HA -0.150 4.200 4.350 -0.001 0.000 0.269 75 T C 1.604 176.377 174.700 0.120 0.000 1.050 75 T CA 1.446 63.587 62.100 0.069 0.000 1.137 75 T CB -0.930 67.963 68.868 0.042 0.000 0.860 75 T HN 0.455 nan 8.240 nan 0.000 0.468 76 V N 1.960 121.910 119.914 0.059 0.000 2.427 76 V HA -0.013 4.106 4.120 -0.001 0.000 0.248 76 V C 3.241 179.425 176.094 0.151 0.000 1.051 76 V CA 1.446 63.782 62.300 0.060 0.000 1.048 76 V CB -1.410 30.382 31.823 -0.051 0.000 0.666 76 V HN 0.709 nan 8.190 nan 0.000 0.456 77 A N -0.079 122.803 122.820 0.103 0.000 1.898 77 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 77 A C 2.299 179.962 177.584 0.132 0.000 1.181 77 A CA 1.666 53.764 52.037 0.101 0.000 0.620 77 A CB -0.352 18.682 19.000 0.057 0.000 0.819 77 A HN 0.535 nan 8.150 nan 0.000 0.442 78 K N -1.807 118.673 120.400 0.134 0.000 2.057 78 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 78 K C 1.830 178.537 176.600 0.179 0.000 1.050 78 K CA 1.521 57.880 56.287 0.119 0.000 0.935 78 K CB -0.269 32.288 32.500 0.094 0.000 0.715 78 K HN 0.716 nan 8.250 nan 0.000 0.439 79 W N 1.847 123.199 121.300 0.087 0.000 2.358 79 W HA -0.141 4.519 4.660 0.000 0.000 0.303 79 W C 1.522 178.160 176.519 0.199 0.000 1.208 79 W CA 1.137 58.578 57.345 0.160 0.000 1.274 79 W CB -0.100 29.472 29.460 0.187 0.000 1.138 79 W HN -0.074 nan 8.180 nan 0.000 0.515 80 L N 0.347 121.859 121.223 0.482 0.000 2.046 80 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 80 L C 2.749 179.671 176.870 0.086 0.000 1.077 80 L CA 1.454 56.478 54.840 0.306 0.000 0.747 80 L CB -1.252 40.959 42.059 0.253 0.000 0.896 80 L HN 0.094 nan 8.230 nan 0.000 0.432 81 A N -0.057 122.801 122.820 0.063 0.000 1.933 81 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 81 A C 2.372 179.910 177.584 -0.075 0.000 1.175 81 A CA 1.887 53.923 52.037 -0.001 0.000 0.628 81 A CB -0.461 18.542 19.000 0.005 0.000 0.814 81 A HN 0.350 nan 8.150 nan 0.000 0.444 82 K N -0.941 119.389 120.400 -0.117 0.000 2.147 82 K HA -0.198 4.122 4.320 -0.001 0.000 0.205 82 K C 0.599 176.914 176.600 -0.475 0.000 1.049 82 K CA 1.633 57.753 56.287 -0.278 0.000 0.936 82 K CB -0.206 32.100 32.500 -0.322 0.000 0.722 82 K HN 0.633 nan 8.250 nan 0.000 0.446 83 H N 0.668 119.481 119.070 -0.429 0.000 2.524 83 H HA 0.247 4.803 4.556 -0.000 0.000 0.299 83 H C -0.551 174.647 175.328 -0.215 0.000 1.074 83 H CA -0.092 55.705 56.048 -0.419 0.000 1.115 83 H CB 0.080 29.398 29.762 -0.741 0.000 1.522 83 H HN 0.247 nan 8.280 nan 0.000 0.543 84 N N 0.514 119.158 118.700 -0.094 0.000 2.735 84 N HA -0.195 4.544 4.740 -0.001 0.000 0.248 84 N C 1.220 176.726 175.510 -0.006 0.000 1.083 84 N CA 1.056 54.077 53.050 -0.047 0.000 0.703 84 N CB -1.239 37.220 38.487 -0.047 0.000 1.005 84 N HN 0.831 nan 8.380 nan 0.000 0.550 85 G N -0.507 108.302 108.800 0.014 0.000 2.189 85 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.267 85 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.267 85 G C 0.153 175.091 174.900 0.064 0.000 0.975 85 G CA 0.775 45.900 45.100 0.042 0.000 0.644 85 G HN 0.596 nan 8.290 nan 0.000 0.537 86 R N 0.727 121.268 120.500 0.068 0.000 2.248 86 R HA 0.591 4.931 4.340 -0.001 0.000 0.328 86 R C 0.801 177.198 176.300 0.163 0.000 1.067 86 R CA 0.208 56.364 56.100 0.094 0.000 0.924 86 R CB 0.963 31.312 30.300 0.082 0.000 1.013 86 R HN 0.464 nan 8.270 nan 0.000 0.454 87 A N 2.413 125.323 122.820 0.151 0.000 2.407 87 A HA 0.625 4.945 4.320 -0.001 0.000 0.248 87 A C 0.557 178.280 177.584 0.233 0.000 1.082 87 A CA 0.485 52.599 52.037 0.128 0.000 0.785 87 A CB 0.660 19.675 19.000 0.024 0.000 1.020 87 A HN 0.840 nan 8.150 nan 0.000 0.489 88 G N -0.440 108.477 108.800 0.196 0.000 2.340 88 G HA2 0.444 4.404 3.960 -0.001 0.000 0.299 88 G HA3 0.444 4.404 3.960 -0.001 0.000 0.299 88 G C -1.057 174.004 174.900 0.268 0.000 1.291 88 G CA -1.057 44.255 45.100 0.353 0.000 0.841 88 G HN 0.776 nan 8.290 nan 0.000 0.500 89 L N 1.446 122.833 121.223 0.273 0.000 2.513 89 L HA 0.161 4.500 4.340 -0.001 0.000 0.272 89 L C 1.581 178.497 176.870 0.076 0.000 1.187 89 L CA -0.463 54.480 54.840 0.172 0.000 0.895 89 L CB 0.693 42.843 42.059 0.151 0.000 1.147 89 L HN 0.758 nan 8.230 nan 0.000 0.483 90 H N 3.870 122.831 119.070 -0.183 0.000 2.379 90 H HA 0.137 4.693 4.556 -0.000 0.000 0.308 90 H C 0.119 175.466 175.328 0.031 0.000 1.047 90 H CA 0.878 56.734 56.048 -0.320 0.000 1.371 90 H CB 0.755 30.141 29.762 -0.626 0.000 1.449 90 H HN 0.801 nan 8.280 nan 0.000 0.564 94 W N 1.937 123.165 121.300 -0.119 0.000 2.529 94 W HA 0.641 5.301 4.660 -0.001 0.000 0.321 94 W C 0.598 177.165 176.519 0.081 0.000 1.047 94 W CA -1.062 56.242 57.345 -0.068 0.000 1.216 94 W CB 1.309 30.595 29.460 -0.290 0.000 1.357 94 W HN 0.842 nan 8.180 nan 0.000 0.489 95 R N 2.299 122.976 120.500 0.296 0.000 2.441 95 R HA 0.510 4.850 4.340 -0.001 0.000 0.284 95 R C -0.512 175.908 176.300 0.201 0.000 1.070 95 R CA -0.196 56.006 56.100 0.170 0.000 1.047 95 R CB 0.980 31.268 30.300 -0.021 0.000 1.016 95 R HN 0.393 nan 8.270 nan 0.000 0.477 96 V N 0.247 120.229 119.914 0.114 0.000 2.962 96 V HA 0.295 4.415 4.120 -0.001 0.000 0.313 96 V C 0.013 176.098 176.094 -0.014 0.000 1.099 96 V CA -0.834 61.496 62.300 0.050 0.000 0.971 96 V CB 2.049 33.899 31.823 0.045 0.000 1.028 96 V HN 0.737 nan 8.190 nan 0.000 0.430 97 D N 0.918 121.294 120.400 -0.041 0.000 2.103 97 D HA 0.001 4.640 4.640 -0.001 0.000 0.199 97 D C 0.319 176.608 176.300 -0.019 0.000 0.978 97 D CA 1.840 55.816 54.000 -0.039 0.000 0.829 97 D CB 0.337 41.111 40.800 -0.044 0.000 0.981 97 D HN 0.838 nan 8.370 nan 0.000 0.464 98 D N 0.097 120.481 120.400 -0.027 0.000 2.473 98 D HA 0.034 4.674 4.640 -0.001 0.000 0.253 98 D C 0.918 177.209 176.300 -0.014 0.000 1.233 98 D CA -0.435 53.557 54.000 -0.014 0.000 0.908 98 D CB 0.947 41.734 40.800 -0.022 0.000 1.170 98 D HN -0.068 nan 8.370 nan 0.000 0.558 99 I N 2.907 123.484 120.570 0.011 0.000 2.315 99 I HA -0.180 3.990 4.170 -0.001 0.000 0.248 99 I C 1.165 177.291 176.117 0.016 0.000 1.117 99 I CA 1.192 62.505 61.300 0.023 0.000 1.404 99 I CB -0.016 38.011 38.000 0.045 0.000 1.071 99 I HN 0.440 nan 8.210 nan 0.000 0.419 100 D N 0.900 121.308 120.400 0.012 0.000 2.097 100 D HA -0.106 4.533 4.640 -0.001 0.000 0.197 100 D C 2.191 178.491 176.300 -0.001 0.000 0.984 100 D CA 1.466 55.472 54.000 0.011 0.000 0.826 100 D CB -0.005 40.801 40.800 0.010 0.000 0.973 100 D HN 0.355 nan 8.370 nan 0.000 0.460 101 A N 0.918 123.730 122.820 -0.013 0.000 1.877 101 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 101 A C 2.580 180.140 177.584 -0.040 0.000 1.186 101 A CA 1.295 53.316 52.037 -0.026 0.000 0.620 101 A CB -0.795 18.184 19.000 -0.034 0.000 0.822 101 A HN 0.136 nan 8.150 nan 0.000 0.443 102 V N -0.229 119.650 119.914 -0.059 0.000 2.358 102 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 102 V C 2.777 178.851 176.094 -0.034 0.000 1.047 102 V CA 2.236 64.479 62.300 -0.094 0.000 1.035 102 V CB -0.805 30.918 31.823 -0.166 0.000 0.658 102 V HN 0.554 nan 8.190 nan 0.000 0.452 103 S N 0.222 115.922 115.700 -0.000 0.000 2.370 103 S HA -0.223 4.247 4.470 -0.001 0.000 0.226 103 S C 2.212 176.820 174.600 0.014 0.000 1.033 103 S CA 1.531 59.745 58.200 0.023 0.000 1.011 103 S CB -0.496 62.724 63.200 0.034 0.000 0.852 103 S HN 0.665 nan 8.310 nan 0.000 0.457 104 A N 1.214 124.037 122.820 0.004 0.000 1.877 104 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 104 A C 2.355 179.939 177.584 0.000 0.000 1.186 104 A CA 2.083 54.122 52.037 0.002 0.000 0.620 104 A CB -1.410 17.589 19.000 -0.002 0.000 0.822 104 A HN 0.473 nan 8.150 nan 0.000 0.443 105 T N 0.628 115.176 114.554 -0.009 0.000 2.720 105 T HA -0.114 4.236 4.350 -0.001 0.000 0.268 105 T C 1.810 176.517 174.700 0.011 0.000 1.037 105 T CA 1.526 63.622 62.100 -0.008 0.000 1.144 105 T CB -0.418 68.432 68.868 -0.030 0.000 0.864 105 T HN 0.365 nan 8.240 nan 0.000 0.444 106 L N 0.334 121.570 121.223 0.022 0.000 2.017 106 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 106 L C 2.972 179.858 176.870 0.026 0.000 1.073 106 L CA 1.446 56.314 54.840 0.048 0.000 0.745 106 L CB -0.505 41.599 42.059 0.075 0.000 0.894 106 L HN 0.168 nan 8.230 nan 0.000 0.432 107 R N -0.010 120.498 120.500 0.013 0.000 2.073 107 R HA -0.208 4.131 4.340 -0.001 0.000 0.234 107 R C 2.133 178.436 176.300 0.004 0.000 1.134 107 R CA 1.452 57.552 56.100 0.000 0.000 0.952 107 R CB -0.505 29.794 30.300 -0.001 0.000 0.850 107 R HN 0.414 nan 8.270 nan 0.000 0.433 108 E N 1.275 121.479 120.200 0.007 0.000 2.273 108 E HA -0.196 4.154 4.350 -0.001 0.000 0.198 108 E C 1.024 177.630 176.600 0.010 0.000 1.002 108 E CA 1.067 57.471 56.400 0.007 0.000 0.828 108 E CB 0.139 29.842 29.700 0.005 0.000 0.747 108 E HN 0.277 nan 8.360 nan 0.000 0.491 109 R N -1.220 119.289 120.500 0.016 0.000 2.466 109 R HA 0.154 4.493 4.340 -0.001 0.000 0.279 109 R C 0.849 177.160 176.300 0.019 0.000 0.976 109 R CA 0.430 56.543 56.100 0.022 0.000 1.081 109 R CB 0.824 31.145 30.300 0.035 0.000 1.215 109 R HN 0.224 nan 8.270 nan 0.000 0.546 110 G N 0.857 109.663 108.800 0.009 0.000 2.143 110 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.248 110 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.248 110 G C 0.184 175.079 174.900 -0.008 0.000 0.991 110 G CA 0.006 45.107 45.100 0.001 0.000 0.689 110 G HN 0.156 nan 8.290 nan 0.000 0.522 111 V N 1.492 121.401 119.914 -0.007 0.000 2.583 111 V HA 0.414 4.534 4.120 -0.001 0.000 0.287 111 V C 0.382 176.425 176.094 -0.084 0.000 1.051 111 V CA -0.410 61.876 62.300 -0.023 0.000 1.010 111 V CB 1.709 33.539 31.823 0.011 0.000 0.988 111 V HN 0.360 nan 8.190 nan 0.000 0.478 112 Q N 4.739 124.440 119.800 -0.164 0.000 2.303 112 Q HA 0.532 4.871 4.340 -0.001 0.000 0.257 112 Q C -0.801 174.907 176.000 -0.487 0.000 0.941 112 Q CA -0.166 55.405 55.803 -0.386 0.000 0.931 112 Q CB 1.835 30.233 28.738 -0.568 0.000 1.215 112 Q HN 0.572 nan 8.270 nan 0.000 0.437 113 L N 2.706 123.721 121.223 -0.347 0.000 2.322 113 L HA 0.322 4.662 4.340 -0.001 0.000 0.279 113 L C 1.669 178.512 176.870 -0.045 0.000 1.036 113 L CA -0.528 54.226 54.840 -0.144 0.000 0.807 113 L CB 1.302 43.349 42.059 -0.021 0.000 1.226 113 L HN 0.534 nan 8.230 nan 0.000 0.433 114 L N 1.845 123.135 121.223 0.113 0.000 1.994 114 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 114 L C -0.005 176.867 176.870 0.002 0.000 1.071 114 L CA 1.462 56.349 54.840 0.079 0.000 0.745 114 L CB 0.131 42.004 42.059 -0.311 0.000 0.892 114 L HN 0.434 nan 8.230 nan 0.000 0.431 115 Y N 0.089 120.490 120.300 0.168 0.000 2.334 115 Y HA 0.132 4.681 4.550 -0.000 0.000 0.328 115 Y C 1.190 177.138 175.900 0.080 0.000 1.130 115 Y CA -1.438 56.731 58.100 0.115 0.000 1.163 115 Y CB 0.510 39.038 38.460 0.114 0.000 1.207 115 Y HN 0.029 nan 8.280 nan 0.000 0.471 116 D N 0.681 121.222 120.400 0.235 0.000 2.183 116 D HA -0.083 4.556 4.640 -0.001 0.000 0.203 116 D C 0.154 176.522 176.300 0.113 0.000 0.969 116 D CA 1.301 55.381 54.000 0.133 0.000 0.842 116 D CB 0.407 41.266 40.800 0.097 0.000 0.957 116 D HN 0.523 nan 8.370 nan 0.000 0.484 117 E N -0.270 120.003 120.200 0.123 0.000 2.272 117 E HA 0.354 4.704 4.350 -0.001 0.000 0.269 117 E C -2.699 173.950 176.600 0.083 0.000 0.877 117 E CA -2.523 53.924 56.400 0.078 0.000 0.755 117 E CB 2.158 31.881 29.700 0.038 0.000 1.192 117 E HN -0.287 nan 8.360 nan 0.000 0.422 118 P HA -0.022 nan 4.420 nan 0.000 0.263 118 P C -1.010 176.289 177.300 -0.002 0.000 1.168 118 P CA 0.217 63.361 63.100 0.074 0.000 0.759 118 P CB 0.454 32.187 31.700 0.054 0.000 0.782 119 K N 2.151 122.533 120.400 -0.031 0.000 2.168 119 K HA 0.559 4.879 4.320 -0.001 0.000 0.239 119 K C -0.623 175.952 176.600 -0.042 0.000 0.999 119 K CA -0.825 55.374 56.287 -0.147 0.000 0.900 119 K CB 0.388 32.645 32.500 -0.406 0.000 1.111 119 K HN 0.213 nan 8.250 nan 0.000 0.452 120 L N 0.961 122.154 121.223 -0.051 0.000 2.289 120 L HA 0.578 4.918 4.340 -0.001 0.000 0.285 120 L C 0.252 177.126 176.870 0.007 0.000 1.049 120 L CA 0.508 55.339 54.840 -0.015 0.000 0.804 120 L CB 1.079 43.123 42.059 -0.024 0.000 1.195 120 L HN 0.706 nan 8.230 nan 0.000 0.428 121 G N 1.451 110.266 108.800 0.025 0.000 3.107 121 G HA2 0.530 4.490 3.960 -0.001 0.000 0.232 121 G HA3 0.530 4.490 3.960 -0.001 0.000 0.232 121 G C -0.722 174.182 174.900 0.007 0.000 1.339 121 G CA -0.011 45.115 45.100 0.043 0.000 1.033 121 G HN 0.660 nan 8.290 nan 0.000 0.567 122 T N -2.742 111.812 114.554 0.000 0.000 2.918 122 T HA 0.425 4.775 4.350 -0.001 0.000 0.302 122 T C 1.420 176.071 174.700 -0.082 0.000 1.045 122 T CA 1.013 63.089 62.100 -0.040 0.000 1.114 122 T CB 1.019 69.859 68.868 -0.047 0.000 0.965 122 T HN 2.302 nan 8.240 nan 0.000 0.540 123 G N 1.201 109.937 108.800 -0.107 0.000 2.179 123 G HA2 0.103 4.062 3.960 -0.001 0.000 0.260 123 G HA3 0.103 4.062 3.960 -0.001 0.000 0.260 123 G C 1.044 175.864 174.900 -0.132 0.000 0.977 123 G CA 0.434 45.437 45.100 -0.163 0.000 0.641 123 G HN 2.495 nan 8.290 nan 0.000 0.533 124 G N -1.335 107.417 108.800 -0.081 0.000 2.142 124 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.225 124 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.225 124 G C -0.089 174.787 174.900 -0.039 0.000 1.015 124 G CA 0.572 45.639 45.100 -0.055 0.000 0.716 124 G HN 1.153 nan 8.290 nan 0.000 0.508 125 N N 0.117 118.797 118.700 -0.033 0.000 2.518 125 N HA 0.588 5.328 4.740 -0.001 0.000 0.283 125 N C 0.517 176.051 175.510 0.039 0.000 1.119 125 N CA -0.291 52.769 53.050 0.016 0.000 0.983 125 N CB 0.588 39.096 38.487 0.034 0.000 1.139 125 N HN 0.362 nan 8.380 nan 0.000 0.465 126 R N 1.736 122.270 120.500 0.057 0.000 2.349 126 R HA 0.582 4.922 4.340 -0.001 0.000 0.299 126 R C -0.092 176.244 176.300 0.061 0.000 1.027 126 R CA -0.450 55.679 56.100 0.049 0.000 0.958 126 R CB 0.526 30.853 30.300 0.045 0.000 1.047 126 R HN 0.642 nan 8.270 nan 0.000 0.468 127 I N -1.672 118.932 120.570 0.058 0.000 3.195 127 I HA 0.618 4.787 4.170 -0.001 0.000 0.313 127 I C -1.169 175.000 176.117 0.086 0.000 1.237 127 I CA -1.074 60.243 61.300 0.028 0.000 0.963 127 I CB 2.830 40.825 38.000 -0.008 0.000 1.278 127 I HN 0.433 nan 8.210 nan 0.000 0.460 128 N N 0.600 119.263 118.700 -0.060 0.000 3.046 128 N HA 0.601 5.341 4.740 -0.001 0.000 0.243 128 N C -2.047 173.255 175.510 -0.347 0.000 1.452 128 N CA -0.276 52.823 53.050 0.081 0.000 0.882 128 N CB 2.287 40.858 38.487 0.140 0.000 1.425 128 N HN 0.635 nan 8.380 nan 0.000 0.517 132 P HA -0.297 nan 4.420 nan 0.000 0.220 132 P C 1.407 178.731 177.300 0.039 0.000 1.155 132 P CA 1.542 64.661 63.100 0.031 0.000 0.880 132 P CB 0.295 31.997 31.700 0.004 0.000 0.790 133 K N -0.766 119.670 120.400 0.060 0.000 2.097 133 K HA -0.031 4.289 4.320 -0.001 0.000 0.206 133 K C 2.175 178.799 176.600 0.040 0.000 1.049 133 K CA 1.308 57.624 56.287 0.048 0.000 0.933 133 K CB -1.109 31.425 32.500 0.057 0.000 0.717 133 K HN 0.172 nan 8.250 nan 0.000 0.442 134 S N 0.243 115.970 115.700 0.045 0.000 2.355 134 S HA -0.078 4.391 4.470 -0.001 0.000 0.222 134 S C 1.910 176.513 174.600 0.006 0.000 1.031 134 S CA 1.403 59.614 58.200 0.018 0.000 0.993 134 S CB -0.307 62.892 63.200 -0.002 0.000 0.859 134 S HN 0.540 nan 8.310 nan 0.000 0.453 135 G N 0.589 109.382 108.800 -0.011 0.000 3.181 135 G HA2 0.109 4.068 3.960 -0.001 0.000 0.219 135 G HA3 0.109 4.068 3.960 -0.001 0.000 0.219 135 G C -0.012 174.888 174.900 -0.001 0.000 1.182 135 G CA -0.427 44.647 45.100 -0.044 0.000 0.791 135 G HN 0.414 nan 8.290 nan 0.000 0.537 136 K N -0.492 119.918 120.400 0.017 0.000 3.540 136 K HA -0.243 4.076 4.320 -0.001 0.000 0.274 136 K C 1.384 178.000 176.600 0.026 0.000 0.890 136 K CA 0.341 56.644 56.287 0.026 0.000 0.701 136 K CB -1.385 31.135 32.500 0.033 0.000 1.523 136 K HN 0.811 nan 8.250 nan 0.000 0.450 137 G N -1.414 107.400 108.800 0.023 0.000 2.799 137 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.200 137 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.200 137 G C -0.094 174.826 174.900 0.033 0.000 1.206 137 G CA -0.158 44.958 45.100 0.027 0.000 0.827 137 G HN 0.483 nan 8.290 nan 0.000 0.511 138 V N 2.227 122.158 119.914 0.028 0.000 2.713 138 V HA 0.810 4.930 4.120 -0.001 0.000 0.307 138 V C 0.187 176.288 176.094 0.010 0.000 1.052 138 V CA -0.605 61.714 62.300 0.033 0.000 0.967 138 V CB 1.564 33.410 31.823 0.037 0.000 1.019 138 V HN 0.913 nan 8.190 nan 0.000 0.459 139 L N 7.242 128.489 121.223 0.039 0.000 2.315 139 L HA 0.506 4.846 4.340 -0.001 0.000 0.283 139 L C -0.424 176.463 176.870 0.028 0.000 1.089 139 L CA 0.641 55.508 54.840 0.046 0.000 0.833 139 L CB 0.263 42.362 42.059 0.067 0.000 1.170 139 L HN 0.548 nan 8.230 nan 0.000 0.442 140 I N 5.216 125.736 120.570 -0.084 0.000 2.382 140 I HA 0.348 4.518 4.170 -0.001 0.000 0.286 140 I C -0.075 175.872 176.117 -0.285 0.000 1.002 140 I CA -0.555 60.545 61.300 -0.335 0.000 1.135 140 I CB 1.628 39.192 38.000 -0.727 0.000 1.288 140 I HN 0.639 nan 8.210 nan 0.000 0.448 141 E N 7.225 127.241 120.200 -0.307 0.000 2.277 141 E HA 0.570 4.920 4.350 -0.001 0.000 0.274 141 E C -1.468 174.906 176.600 -0.377 0.000 1.022 141 E CA -0.620 55.461 56.400 -0.531 0.000 0.853 141 E CB 1.425 30.797 29.700 -0.547 0.000 1.086 141 E HN 0.519 nan 8.360 nan 0.000 0.397 142 L N 3.026 124.059 121.223 -0.318 0.000 2.313 142 L HA 0.439 4.779 4.340 -0.001 0.000 0.283 142 L C -0.207 176.647 176.870 -0.027 0.000 1.013 142 L CA -0.612 54.204 54.840 -0.040 0.000 0.816 142 L CB 2.022 44.106 42.059 0.041 0.000 1.236 142 L HN 0.533 nan 8.230 nan 0.000 0.419 143 T N 2.694 117.305 114.554 0.094 0.000 2.921 143 T HA 0.303 4.652 4.350 -0.001 0.000 0.297 143 T C -1.242 173.563 174.700 0.175 0.000 1.013 143 T CA -0.458 61.722 62.100 0.134 0.000 0.990 143 T CB 1.741 70.733 68.868 0.207 0.000 1.023 143 T HN 0.652 nan 8.240 nan 0.000 0.447 144 Q N 3.991 123.894 119.800 0.172 0.000 2.333 144 Q HA 0.410 4.750 4.340 -0.001 0.000 0.267 144 Q C -1.298 174.875 176.000 0.287 0.000 1.012 144 Q CA -0.758 55.146 55.803 0.169 0.000 0.824 144 Q CB 1.030 29.826 28.738 0.097 0.000 1.290 144 Q HN 0.641 nan 8.270 nan 0.000 0.449 145 Y N 3.504 123.821 120.300 0.029 0.000 2.336 145 Y HA 0.270 4.820 4.550 -0.001 0.000 0.331 145 Y C -1.824 174.078 175.900 0.005 0.000 1.211 145 Y CA -2.186 55.922 58.100 0.014 0.000 1.346 145 Y CB 0.299 38.764 38.460 0.009 0.000 1.271 145 Y HN 0.478 nan 8.280 nan 0.000 0.538 146 P HA 0.384 nan 4.420 nan 0.000 0.297 146 P C -1.135 176.194 177.300 0.048 0.000 1.319 146 P CA -0.558 62.573 63.100 0.052 0.000 0.810 146 P CB 1.842 33.543 31.700 0.003 0.000 0.947 147 K N 0.000 120.428 120.400 0.047 0.000 2.780 147 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 147 K CA 0.000 56.310 56.287 0.038 0.000 0.838 147 K CB 0.000 32.532 32.500 0.053 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543