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 2y3v_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTELLFNKRL QVLVKSKDTD ERRSVIRVSI ELQLPSSPVH RKDLVVRLTD DATA SEQUENCE DTDLYFLYNL IISEEDFQSL KVQQGLLIDF TSFPQKFIDL LEQCICEQDK DATA SEQUENCE ENPRFLLQLS SSSSAFDHSP SNLNIVETNA FKHLTHLSLK LLPGSDTDIK DATA SEQUENCE KYLA 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 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 T N 1.361 115.932 114.554 0.028 0.000 2.870 2 T HA 0.209 4.610 4.350 0.085 0.000 0.300 2 T C 0.151 174.868 174.700 0.028 0.000 0.989 2 T CA 0.345 62.465 62.100 0.034 0.000 1.139 2 T CB 0.776 69.667 68.868 0.039 0.000 0.920 2 T HN 0.280 nan 8.240 nan 0.000 0.537 3 E N 1.945 122.162 120.200 0.029 0.000 2.109 3 E HA 0.300 4.701 4.350 0.085 0.000 0.278 3 E C -0.743 175.874 176.600 0.027 0.000 0.954 3 E CA -0.812 55.600 56.400 0.021 0.000 0.779 3 E CB 1.183 30.890 29.700 0.012 0.000 1.093 3 E HN 0.285 nan 8.360 nan 0.000 0.401 4 L N 5.211 126.448 121.223 0.023 0.000 2.278 4 L HA 0.157 4.548 4.340 0.085 0.000 0.287 4 L C -0.097 176.789 176.870 0.026 0.000 1.072 4 L CA 0.537 55.394 54.840 0.029 0.000 0.819 4 L CB 0.333 42.403 42.059 0.017 0.000 1.176 4 L HN 0.716 nan 8.230 nan 0.000 0.435 5 L N 5.141 126.393 121.223 0.047 0.000 2.425 5 L HA 0.324 4.715 4.340 0.085 0.000 0.215 5 L C -0.216 176.731 176.870 0.129 0.000 1.065 5 L CA 0.109 54.982 54.840 0.055 0.000 0.842 5 L CB 0.113 42.191 42.059 0.031 0.000 1.033 5 L HN 0.547 nan 8.230 nan 0.000 0.474 6 F N 0.395 120.303 119.950 -0.070 0.000 2.654 6 F HA 0.447 5.018 4.527 0.073 0.000 0.314 6 F C -1.415 174.347 175.800 -0.063 0.000 1.116 6 F CA -0.861 57.084 58.000 -0.092 0.000 1.017 6 F CB 1.437 40.341 39.000 -0.160 0.000 1.285 6 F HN -0.243 nan 8.300 nan 0.000 0.448 7 N N 5.261 123.618 118.700 -0.571 0.000 2.747 7 N HA 0.309 5.100 4.740 0.085 0.000 0.262 7 N C -2.081 173.128 175.510 -0.502 0.000 1.261 7 N CA -0.362 52.476 53.050 -0.353 0.000 0.809 7 N CB 1.168 39.572 38.487 -0.139 0.000 1.450 7 N HN 0.745 nan 8.380 nan 0.000 0.560 8 K N 1.507 121.588 120.400 -0.532 0.000 2.512 8 K HA 0.491 4.862 4.320 0.085 0.000 0.263 8 K C -0.500 176.035 176.600 -0.109 0.000 0.966 8 K CA -0.785 55.285 56.287 -0.362 0.000 0.851 8 K CB 2.549 34.737 32.500 -0.520 0.000 1.395 8 K HN 0.179 nan 8.250 nan 0.000 0.440 9 R N 1.434 121.893 120.500 -0.069 0.000 2.357 9 R HA 0.413 4.804 4.340 0.085 0.000 0.296 9 R C -0.754 175.547 176.300 0.003 0.000 1.052 9 R CA -0.514 55.576 56.100 -0.016 0.000 0.988 9 R CB 0.387 30.673 30.300 -0.024 0.000 1.025 9 R HN 0.276 nan 8.270 nan 0.000 0.469 10 L N 1.751 122.987 121.223 0.023 0.000 2.371 10 L HA 0.312 4.703 4.340 0.085 0.000 0.262 10 L C -0.155 176.716 176.870 0.001 0.000 1.006 10 L CA -0.695 54.160 54.840 0.025 0.000 0.818 10 L CB 2.021 44.113 42.059 0.055 0.000 1.354 10 L HN 0.452 nan 8.230 nan 0.000 0.415 11 Q N 0.603 120.400 119.800 -0.005 0.000 2.352 11 Q HA 0.562 4.953 4.340 0.085 0.000 0.260 11 Q C -1.001 174.986 176.000 -0.022 0.000 0.976 11 Q CA -0.158 55.633 55.803 -0.020 0.000 0.881 11 Q CB 2.074 30.802 28.738 -0.017 0.000 1.235 11 Q HN 0.427 nan 8.270 nan 0.000 0.419 12 V N 3.686 123.573 119.914 -0.045 0.000 2.888 12 V HA 0.405 4.576 4.120 0.085 0.000 0.309 12 V C -1.535 174.514 176.094 -0.076 0.000 1.114 12 V CA -0.779 61.488 62.300 -0.055 0.000 0.940 12 V CB 1.939 33.720 31.823 -0.070 0.000 1.021 12 V HN 0.652 nan 8.190 nan 0.000 0.426 13 L N 6.512 127.694 121.223 -0.068 0.000 2.255 13 L HA 0.507 4.899 4.340 0.085 0.000 0.289 13 L C -0.486 176.319 176.870 -0.109 0.000 1.046 13 L CA -0.669 54.127 54.840 -0.073 0.000 0.816 13 L CB 1.575 43.608 42.059 -0.044 0.000 1.197 13 L HN 0.408 nan 8.230 nan 0.000 0.427 14 V N 4.553 124.374 119.914 -0.154 0.000 2.406 14 V HA 0.282 4.454 4.120 0.085 0.000 0.272 14 V C 0.209 176.226 176.094 -0.129 0.000 1.043 14 V CA -0.506 61.650 62.300 -0.241 0.000 0.915 14 V CB 0.974 32.566 31.823 -0.386 0.000 0.988 14 V HN 0.694 nan 8.190 nan 0.000 0.466 15 K N 3.166 123.518 120.400 -0.079 0.000 2.340 15 K HA 0.849 5.220 4.320 0.085 0.000 0.244 15 K C -0.257 176.383 176.600 0.067 0.000 0.973 15 K CA -0.608 55.679 56.287 -0.000 0.000 0.828 15 K CB 2.303 34.809 32.500 0.009 0.000 1.226 15 K HN 0.790 nan 8.250 nan 0.000 0.437 16 S N -0.594 115.151 115.700 0.076 0.000 2.794 16 S HA 0.336 4.857 4.470 0.085 0.000 0.299 16 S C 0.368 175.008 174.600 0.068 0.000 1.179 16 S CA -0.914 57.349 58.200 0.104 0.000 0.838 16 S CB 1.657 64.934 63.200 0.129 0.000 1.206 16 S HN 0.645 nan 8.310 nan 0.000 0.523 17 K N -0.363 120.076 120.400 0.064 0.000 2.186 17 K HA 0.118 4.489 4.320 0.085 0.000 0.202 17 K C -0.217 176.405 176.600 0.036 0.000 1.052 17 K CA 1.059 57.372 56.287 0.044 0.000 0.965 17 K CB -0.056 32.467 32.500 0.039 0.000 0.746 17 K HN 0.634 nan 8.250 nan 0.000 0.457 18 D N 0.717 121.142 120.400 0.041 0.000 2.620 18 D HA 0.043 4.734 4.640 0.085 0.000 0.260 18 D C -0.534 175.787 176.300 0.035 0.000 1.367 18 D CA 0.138 54.158 54.000 0.032 0.000 0.805 18 D CB 1.342 42.159 40.800 0.028 0.000 1.096 18 D HN 0.237 nan 8.370 nan 0.000 0.488 19 T N -2.347 112.233 114.554 0.042 0.000 2.896 19 T HA 0.330 4.731 4.350 0.085 0.000 0.297 19 T C -0.314 174.406 174.700 0.034 0.000 1.108 19 T CA -0.840 61.284 62.100 0.040 0.000 1.004 19 T CB 2.731 71.631 68.868 0.053 0.000 1.159 19 T HN -0.340 nan 8.240 nan 0.000 0.499 20 D N 1.479 121.894 120.400 0.025 0.000 2.423 20 D HA 0.104 4.796 4.640 0.085 0.000 0.238 20 D C 0.418 176.726 176.300 0.012 0.000 1.142 20 D CA 0.077 54.087 54.000 0.017 0.000 0.884 20 D CB 0.688 41.495 40.800 0.012 0.000 1.199 20 D HN 0.724 nan 8.370 nan 0.000 0.438 21 E N 1.309 121.513 120.200 0.005 0.000 2.414 21 E HA -0.004 4.397 4.350 0.085 0.000 0.263 21 E C -0.222 176.369 176.600 -0.016 0.000 1.000 21 E CA -0.101 56.295 56.400 -0.006 0.000 0.914 21 E CB 0.654 30.352 29.700 -0.004 0.000 0.948 21 E HN 0.272 nan 8.360 nan 0.000 0.444 22 R N 4.262 124.740 120.500 -0.036 0.000 2.513 22 R HA 0.264 4.655 4.340 0.085 0.000 0.301 22 R C -0.804 175.457 176.300 -0.064 0.000 0.968 22 R CA -0.793 55.281 56.100 -0.043 0.000 0.872 22 R CB 1.173 31.447 30.300 -0.043 0.000 1.177 22 R HN 0.524 nan 8.270 nan 0.000 0.444 23 R N 2.727 123.197 120.500 -0.051 0.000 2.389 23 R HA 0.239 4.630 4.340 0.085 0.000 0.295 23 R C -1.018 175.240 176.300 -0.069 0.000 1.075 23 R CA 0.191 56.258 56.100 -0.056 0.000 1.005 23 R CB 1.186 31.463 30.300 -0.038 0.000 0.987 23 R HN 0.665 nan 8.270 nan 0.000 0.452 24 S N 2.247 117.896 115.700 -0.086 0.000 2.776 24 S HA 0.605 5.127 4.470 0.085 0.000 0.292 24 S C -1.642 172.904 174.600 -0.090 0.000 1.187 24 S CA -0.674 57.466 58.200 -0.101 0.000 0.834 24 S CB 1.793 64.901 63.200 -0.154 0.000 1.199 24 S HN 0.281 nan 8.310 nan 0.000 0.514 25 V N 2.769 122.624 119.914 -0.098 0.000 2.588 25 V HA 0.643 4.815 4.120 0.085 0.000 0.304 25 V C -0.491 175.546 176.094 -0.095 0.000 1.042 25 V CA -0.603 61.652 62.300 -0.075 0.000 0.877 25 V CB 1.078 32.869 31.823 -0.053 0.000 0.996 25 V HN 0.787 nan 8.190 nan 0.000 0.425 26 I N 1.352 121.886 120.570 -0.059 0.000 2.828 26 I HA 0.739 4.960 4.170 0.085 0.000 0.302 26 I C -0.533 175.600 176.117 0.027 0.000 1.101 26 I CA -1.129 60.150 61.300 -0.035 0.000 1.031 26 I CB 2.240 40.233 38.000 -0.011 0.000 1.231 26 I HN 0.590 nan 8.210 nan 0.000 0.427 27 R N 3.589 124.128 120.500 0.064 0.000 2.265 27 R HA 0.675 5.066 4.340 0.085 0.000 0.319 27 R C -1.650 174.726 176.300 0.126 0.000 1.006 27 R CA -0.481 55.667 56.100 0.079 0.000 0.880 27 R CB 1.568 31.913 30.300 0.075 0.000 1.077 27 R HN 0.673 nan 8.270 nan 0.000 0.454 28 V N 4.456 124.458 119.914 0.146 0.000 2.370 28 V HA 0.314 4.485 4.120 0.085 0.000 0.283 28 V C -0.356 175.877 176.094 0.231 0.000 1.023 28 V CA -0.565 61.854 62.300 0.198 0.000 0.857 28 V CB 1.451 33.404 31.823 0.217 0.000 0.985 28 V HN 0.948 nan 8.190 nan 0.000 0.443 29 S N 5.859 121.671 115.700 0.187 0.000 2.482 29 S HA 0.854 5.376 4.470 0.085 0.000 0.303 29 S C -0.892 173.813 174.600 0.175 0.000 1.091 29 S CA -0.707 57.599 58.200 0.176 0.000 1.057 29 S CB 1.722 65.003 63.200 0.134 0.000 1.031 29 S HN 0.482 nan 8.310 nan 0.000 0.485 30 I N 2.381 123.057 120.570 0.178 0.000 2.533 30 I HA 0.529 4.750 4.170 0.085 0.000 0.290 30 I C -0.434 175.747 176.117 0.107 0.000 1.056 30 I CA -0.504 60.873 61.300 0.127 0.000 1.057 30 I CB 2.021 40.046 38.000 0.041 0.000 1.240 30 I HN 0.936 nan 8.210 nan 0.000 0.423 31 E N 6.693 126.953 120.200 0.100 0.000 2.413 31 E HA 0.651 5.052 4.350 0.085 0.000 0.277 31 E C -1.836 174.811 176.600 0.077 0.000 0.958 31 E CA -1.020 55.427 56.400 0.079 0.000 0.779 31 E CB 2.488 32.237 29.700 0.082 0.000 1.278 31 E HN 0.406 nan 8.360 nan 0.000 0.456 32 L N 1.860 123.117 121.223 0.057 0.000 2.307 32 L HA 0.402 4.793 4.340 0.085 0.000 0.284 32 L C -0.133 176.777 176.870 0.066 0.000 1.023 32 L CA -0.655 54.222 54.840 0.061 0.000 0.810 32 L CB 1.505 43.581 42.059 0.028 0.000 1.231 32 L HN 0.614 nan 8.230 nan 0.000 0.423 33 Q N 3.092 122.942 119.800 0.082 0.000 2.433 33 Q HA 0.605 4.996 4.340 0.085 0.000 0.279 33 Q C -1.061 174.986 176.000 0.078 0.000 1.105 33 Q CA -1.030 54.818 55.803 0.074 0.000 0.815 33 Q CB 2.306 31.088 28.738 0.074 0.000 1.403 33 Q HN 0.489 nan 8.270 nan 0.000 0.435 34 L N 3.106 124.369 121.223 0.066 0.000 2.540 34 L HA 0.187 4.579 4.340 0.085 0.000 0.276 34 L C -1.733 175.183 176.870 0.077 0.000 1.212 34 L CA -1.303 53.578 54.840 0.069 0.000 0.893 34 L CB 0.017 42.109 42.059 0.054 0.000 1.138 34 L HN 0.586 nan 8.230 nan 0.000 0.491 35 P HA 0.084 nan 4.420 nan 0.000 0.274 35 P C 0.434 177.790 177.300 0.094 0.000 1.256 35 P CA -0.548 62.611 63.100 0.099 0.000 0.795 35 P CB 0.781 32.569 31.700 0.147 0.000 1.038 36 S N -1.103 114.651 115.700 0.089 0.000 2.419 36 S HA -0.050 4.471 4.470 0.085 0.000 0.233 36 S C 1.052 175.708 174.600 0.094 0.000 1.016 36 S CA 0.638 58.885 58.200 0.078 0.000 0.974 36 S CB -0.539 62.699 63.200 0.064 0.000 0.786 36 S HN 0.533 nan 8.310 nan 0.000 0.492 37 S N 1.445 117.237 115.700 0.155 0.000 2.502 37 S HA 0.565 5.086 4.470 0.085 0.000 0.304 37 S C -2.454 172.185 174.600 0.065 0.000 1.097 37 S CA -1.755 56.509 58.200 0.107 0.000 1.045 37 S CB 1.552 64.815 63.200 0.105 0.000 1.019 37 S HN -0.030 nan 8.310 nan 0.000 0.481 38 P HA -0.075 nan 4.420 nan 0.000 0.226 38 P C 1.384 178.663 177.300 -0.035 0.000 1.146 38 P CA 0.711 63.814 63.100 0.005 0.000 0.773 38 P CB -0.150 31.549 31.700 -0.002 0.000 0.772 39 V N -4.384 115.452 119.914 -0.131 0.000 2.871 39 V HA -0.057 4.114 4.120 0.085 0.000 0.256 39 V C 0.854 176.819 176.094 -0.214 0.000 1.082 39 V CA 0.770 62.944 62.300 -0.210 0.000 1.105 39 V CB -1.622 30.008 31.823 -0.323 0.000 0.713 39 V HN 0.111 nan 8.190 nan 0.000 0.473 40 H N 0.395 119.484 119.070 0.032 0.000 2.488 40 H HA 0.620 5.229 4.556 0.088 0.000 0.347 40 H C 0.401 175.771 175.328 0.070 0.000 1.174 40 H CA -0.821 55.252 56.048 0.042 0.000 1.307 40 H CB 0.713 30.493 29.762 0.030 0.000 1.517 40 H HN 0.247 nan 8.280 nan 0.000 0.554 41 R N 1.139 121.788 120.500 0.248 0.000 2.726 41 R HA 0.136 4.527 4.340 0.085 0.000 0.272 41 R C -0.086 176.364 176.300 0.250 0.000 1.097 41 R CA -0.515 55.723 56.100 0.231 0.000 1.198 41 R CB 0.501 30.984 30.300 0.305 0.000 1.114 41 R HN 0.513 nan 8.270 nan 0.000 0.550 42 K N 1.442 121.963 120.400 0.201 0.000 2.382 42 K HA 0.000 4.371 4.320 0.085 0.000 0.275 42 K C -0.445 176.315 176.600 0.267 0.000 1.009 42 K CA 0.037 56.430 56.287 0.175 0.000 0.970 42 K CB 0.333 32.894 32.500 0.102 0.000 0.934 42 K HN 0.389 nan 8.250 nan 0.000 0.479 43 D N 2.055 122.580 120.400 0.208 0.000 2.382 43 D HA 0.028 4.719 4.640 0.085 0.000 0.245 43 D C -0.289 176.158 176.300 0.246 0.000 1.120 43 D CA -0.277 53.866 54.000 0.237 0.000 0.890 43 D CB 0.832 41.710 40.800 0.131 0.000 1.201 43 D HN 0.116 nan 8.370 nan 0.000 0.433 44 L N 2.931 124.358 121.223 0.340 0.000 2.281 44 L HA 0.193 4.584 4.340 0.085 0.000 0.285 44 L C -0.864 176.136 176.870 0.217 0.000 1.074 44 L CA -0.348 54.650 54.840 0.264 0.000 0.817 44 L CB 1.158 43.432 42.059 0.358 0.000 1.168 44 L HN 0.067 nan 8.230 nan 0.000 0.434 45 V N 6.329 126.344 119.914 0.169 0.000 2.357 45 V HA 0.454 4.625 4.120 0.085 0.000 0.284 45 V C -0.315 175.874 176.094 0.159 0.000 1.018 45 V CA -0.671 61.718 62.300 0.148 0.000 0.841 45 V CB 1.592 33.487 31.823 0.120 0.000 0.991 45 V HN 0.494 nan 8.190 nan 0.000 0.437 46 V N 6.321 126.338 119.914 0.170 0.000 2.384 46 V HA 0.570 4.741 4.120 0.085 0.000 0.287 46 V C 0.055 176.233 176.094 0.139 0.000 1.020 46 V CA -0.692 61.723 62.300 0.192 0.000 0.850 46 V CB 1.688 33.678 31.823 0.277 0.000 0.987 46 V HN 0.807 nan 8.190 nan 0.000 0.436 47 R N 4.656 125.229 120.500 0.122 0.000 2.599 47 R HA 0.706 5.097 4.340 0.085 0.000 0.295 47 R C -1.412 174.958 176.300 0.117 0.000 0.963 47 R CA -0.765 55.374 56.100 0.065 0.000 0.883 47 R CB 2.280 32.568 30.300 -0.020 0.000 1.171 47 R HN 0.564 nan 8.270 nan 0.000 0.450 48 L N 2.811 124.119 121.223 0.143 0.000 2.313 48 L HA 0.525 4.916 4.340 0.085 0.000 0.283 48 L C 0.248 177.315 176.870 0.328 0.000 1.013 48 L CA -0.600 54.391 54.840 0.251 0.000 0.816 48 L CB 1.771 44.023 42.059 0.320 0.000 1.236 48 L HN 0.788 nan 8.230 nan 0.000 0.419 49 T N -1.953 112.809 114.554 0.346 0.000 2.864 49 T HA 0.501 4.902 4.350 0.085 0.000 0.289 49 T C -1.209 173.678 174.700 0.312 0.000 1.082 49 T CA -0.787 61.564 62.100 0.419 0.000 1.009 49 T CB 2.789 71.804 68.868 0.246 0.000 1.234 49 T HN 0.385 nan 8.240 nan 0.000 0.526 50 D N -0.407 120.145 120.400 0.253 0.000 2.505 50 D HA 0.333 5.024 4.640 0.085 0.000 0.250 50 D C 0.033 176.375 176.300 0.071 0.000 1.164 50 D CA -0.469 53.538 54.000 0.011 0.000 0.870 50 D CB 1.666 42.336 40.800 -0.217 0.000 1.160 50 D HN 0.430 nan 8.370 nan 0.000 0.549 51 D N 1.293 121.717 120.400 0.041 0.000 2.265 51 D HA -0.135 4.557 4.640 0.085 0.000 0.208 51 D C 1.801 178.130 176.300 0.048 0.000 0.977 51 D CA 1.500 55.529 54.000 0.048 0.000 0.871 51 D CB 0.184 40.999 40.800 0.025 0.000 0.925 51 D HN 0.572 nan 8.370 nan 0.000 0.485 52 T N -3.344 111.231 114.554 0.035 0.000 3.060 52 T HA 0.039 4.441 4.350 0.085 0.000 0.249 52 T C 0.205 174.954 174.700 0.081 0.000 1.079 52 T CA -0.263 61.863 62.100 0.043 0.000 1.013 52 T CB 0.482 69.360 68.868 0.017 0.000 0.975 52 T HN -0.183 nan 8.240 nan 0.000 0.518 53 D N 0.546 121.014 120.400 0.112 0.000 2.402 53 D HA 0.301 4.992 4.640 0.085 0.000 0.252 53 D C 0.741 177.197 176.300 0.260 0.000 1.294 53 D CA -0.649 53.470 54.000 0.199 0.000 0.948 53 D CB 0.846 41.764 40.800 0.196 0.000 1.202 53 D HN 0.144 nan 8.370 nan 0.000 0.561 54 L N 2.578 123.935 121.223 0.222 0.000 2.552 54 L HA 0.002 4.393 4.340 0.085 0.000 0.227 54 L C 0.939 177.845 176.870 0.060 0.000 1.146 54 L CA 0.481 55.394 54.840 0.121 0.000 0.858 54 L CB -0.274 41.787 42.059 0.004 0.000 0.969 54 L HN 0.452 nan 8.230 nan 0.000 0.451 55 Y N -1.312 119.093 120.300 0.175 0.000 2.490 55 Y HA 0.047 4.651 4.550 0.089 0.000 0.281 55 Y C 0.761 176.778 175.900 0.195 0.000 1.174 55 Y CA -0.306 57.888 58.100 0.156 0.000 1.295 55 Y CB 0.049 38.588 38.460 0.132 0.000 1.062 55 Y HN 0.005 nan 8.280 nan 0.000 0.522 56 F N 1.560 121.644 119.950 0.223 0.000 2.405 56 F HA 0.546 5.128 4.527 0.092 0.000 0.355 56 F C -0.949 174.934 175.800 0.138 0.000 1.121 56 F CA -1.286 56.840 58.000 0.209 0.000 1.112 56 F CB 0.715 39.856 39.000 0.235 0.000 1.126 56 F HN -0.170 nan 8.300 nan 0.000 0.481 57 L N 7.671 128.621 121.223 -0.456 0.000 2.614 57 L HA 0.465 4.856 4.340 0.085 0.000 0.264 57 L C -2.398 174.137 176.870 -0.559 0.000 0.940 57 L CA -0.454 54.157 54.840 -0.382 0.000 0.903 57 L CB 1.274 43.171 42.059 -0.270 0.000 1.306 57 L HN 0.549 nan 8.230 nan 0.000 0.410 58 Y N 3.646 123.705 120.300 -0.401 0.000 2.446 58 Y HA 0.744 5.340 4.550 0.078 0.000 0.345 58 Y C -0.139 175.677 175.900 -0.140 0.000 0.984 58 Y CA -0.471 57.480 58.100 -0.249 0.000 1.058 58 Y CB 2.181 40.542 38.460 -0.165 0.000 1.220 58 Y HN 0.782 nan 8.280 nan 0.000 0.455 59 N N 1.617 120.324 118.700 0.012 0.000 2.610 59 N HA 0.704 5.496 4.740 0.085 0.000 0.264 59 N C -2.391 173.148 175.510 0.049 0.000 1.348 59 N CA -0.836 52.224 53.050 0.017 0.000 0.819 59 N CB 2.174 40.630 38.487 -0.052 0.000 1.521 59 N HN 0.470 nan 8.380 nan 0.000 0.497 60 L N 0.080 121.347 121.223 0.072 0.000 2.543 60 L HA 0.614 5.005 4.340 0.085 0.000 0.265 60 L C -1.990 174.937 176.870 0.094 0.000 0.945 60 L CA -0.631 54.256 54.840 0.080 0.000 0.869 60 L CB 1.591 43.712 42.059 0.103 0.000 1.294 60 L HN 0.636 nan 8.230 nan 0.000 0.405 61 I N 6.306 126.921 120.570 0.074 0.000 2.330 61 I HA 0.389 4.610 4.170 0.085 0.000 0.289 61 I C -0.182 175.988 176.117 0.088 0.000 1.001 61 I CA -0.324 61.028 61.300 0.087 0.000 1.193 61 I CB 1.307 39.342 38.000 0.058 0.000 1.345 61 I HN 0.536 nan 8.210 nan 0.000 0.461 62 I N 5.890 126.548 120.570 0.146 0.000 2.337 62 I HA 0.159 4.380 4.170 0.085 0.000 0.285 62 I C 0.909 177.083 176.117 0.095 0.000 1.041 62 I CA -0.230 61.153 61.300 0.139 0.000 1.199 62 I CB 1.076 39.240 38.000 0.273 0.000 1.370 62 I HN 0.626 nan 8.210 nan 0.000 0.470 63 S N 3.426 119.089 115.700 -0.061 0.000 2.655 63 S HA 0.195 4.716 4.470 0.085 0.000 0.265 63 S C 1.047 175.319 174.600 -0.547 0.000 1.240 63 S CA -0.445 57.642 58.200 -0.188 0.000 0.986 63 S CB 1.575 64.668 63.200 -0.178 0.000 0.985 63 S HN 0.705 nan 8.310 nan 0.000 0.562 64 E N 0.429 120.241 120.200 -0.646 0.000 2.085 64 E HA -0.197 4.204 4.350 0.085 0.000 0.194 64 E C 1.858 178.188 176.600 -0.449 0.000 0.994 64 E CA 1.568 57.453 56.400 -0.858 0.000 0.801 64 E CB -0.136 29.364 29.700 -0.334 0.000 0.743 64 E HN 0.810 nan 8.360 nan 0.000 0.453 65 E N 0.105 120.132 120.200 -0.288 0.000 2.072 65 E HA -0.164 4.237 4.350 0.085 0.000 0.190 65 E C 1.797 178.300 176.600 -0.162 0.000 0.982 65 E CA 1.054 57.349 56.400 -0.176 0.000 0.803 65 E CB 0.055 29.666 29.700 -0.148 0.000 0.755 65 E HN 0.260 nan 8.360 nan 0.000 0.453 66 D N 0.447 120.742 120.400 -0.175 0.000 2.158 66 D HA -0.194 4.497 4.640 0.085 0.000 0.197 66 D C 1.637 177.855 176.300 -0.136 0.000 0.995 66 D CA 0.864 54.784 54.000 -0.132 0.000 0.846 66 D CB -0.306 40.434 40.800 -0.099 0.000 0.941 66 D HN 0.129 nan 8.370 nan 0.000 0.456 67 F N 1.588 121.341 119.950 -0.328 0.000 2.293 67 F HA -0.144 4.433 4.527 0.082 0.000 0.300 67 F C 2.282 177.943 175.800 -0.232 0.000 1.086 67 F CA 1.164 58.974 58.000 -0.317 0.000 1.375 67 F CB -0.062 38.719 39.000 -0.365 0.000 1.045 67 F HN -0.085 nan 8.300 nan 0.000 0.516 68 Q N -0.119 119.552 119.800 -0.216 0.000 2.030 68 Q HA -0.193 4.198 4.340 0.085 0.000 0.204 68 Q C 2.398 178.230 176.000 -0.281 0.000 0.986 68 Q CA 2.161 57.826 55.803 -0.230 0.000 0.843 68 Q CB -0.493 28.182 28.738 -0.105 0.000 0.904 68 Q HN 0.363 nan 8.270 nan 0.000 0.420 69 S N 1.297 116.867 115.700 -0.217 0.000 2.359 69 S HA -0.181 4.341 4.470 0.085 0.000 0.224 69 S C 1.899 176.355 174.600 -0.239 0.000 1.035 69 S CA 1.217 59.306 58.200 -0.185 0.000 1.018 69 S CB -0.448 62.670 63.200 -0.137 0.000 0.876 69 S HN 0.241 nan 8.310 nan 0.000 0.448 70 L N 2.186 123.223 121.223 -0.310 0.000 2.013 70 L HA -0.118 4.273 4.340 0.085 0.000 0.212 70 L C 2.224 178.832 176.870 -0.438 0.000 1.073 70 L CA 1.964 56.593 54.840 -0.351 0.000 0.753 70 L CB -0.608 41.209 42.059 -0.403 0.000 0.890 70 L HN 0.207 nan 8.230 nan 0.000 0.432 71 K N -1.264 118.727 120.400 -0.681 0.000 2.097 71 K HA -0.143 4.229 4.320 0.085 0.000 0.206 71 K C 1.849 178.268 176.600 -0.302 0.000 1.049 71 K CA 1.793 57.716 56.287 -0.605 0.000 0.933 71 K CB -0.074 31.964 32.500 -0.771 0.000 0.717 71 K HN 0.319 nan 8.250 nan 0.000 0.442 72 V N 1.348 121.113 119.914 -0.249 0.000 2.379 72 V HA -0.204 3.967 4.120 0.085 0.000 0.245 72 V C 2.233 178.252 176.094 -0.125 0.000 1.044 72 V CA 1.624 63.833 62.300 -0.152 0.000 1.036 72 V CB -0.395 31.353 31.823 -0.125 0.000 0.664 72 V HN 0.401 nan 8.190 nan 0.000 0.453 73 Q N -0.372 119.344 119.800 -0.139 0.000 2.124 73 Q HA -0.196 4.195 4.340 0.085 0.000 0.202 73 Q C 1.876 177.824 176.000 -0.088 0.000 0.977 73 Q CA 1.417 57.158 55.803 -0.103 0.000 0.850 73 Q CB -0.047 28.628 28.738 -0.104 0.000 0.901 73 Q HN 0.675 nan 8.270 nan 0.000 0.429 74 Q N -1.267 118.470 119.800 -0.106 0.000 2.217 74 Q HA 0.189 4.580 4.340 0.085 0.000 0.217 74 Q C 0.231 176.193 176.000 -0.064 0.000 0.844 74 Q CA 0.239 55.997 55.803 -0.074 0.000 0.957 74 Q CB 1.434 30.132 28.738 -0.067 0.000 1.127 74 Q HN 0.439 nan 8.270 nan 0.000 0.503 75 G N 1.963 110.716 108.800 -0.078 0.000 2.273 75 G HA2 -0.270 3.741 3.960 0.085 0.000 0.280 75 G HA3 -0.270 3.741 3.960 0.085 0.000 0.280 75 G C -0.048 174.827 174.900 -0.041 0.000 1.047 75 G CA -0.063 45.003 45.100 -0.057 0.000 0.869 75 G HN 0.265 nan 8.290 nan 0.000 0.502 76 L N -0.654 120.528 121.223 -0.069 0.000 2.410 76 L HA 0.271 4.662 4.340 0.085 0.000 0.273 76 L C 1.815 178.698 176.870 0.022 0.000 1.152 76 L CA -0.372 54.459 54.840 -0.014 0.000 0.855 76 L CB 0.768 42.792 42.059 -0.059 0.000 1.129 76 L HN 0.128 nan 8.230 nan 0.000 0.463 77 L N 4.719 125.986 121.223 0.074 0.000 2.607 77 L HA 0.248 4.639 4.340 0.085 0.000 0.228 77 L C 0.601 177.543 176.870 0.119 0.000 1.123 77 L CA 0.079 54.965 54.840 0.077 0.000 0.890 77 L CB -0.009 42.088 42.059 0.063 0.000 1.103 77 L HN 0.597 nan 8.230 nan 0.000 0.468 78 I N -3.631 117.053 120.570 0.190 0.000 2.982 78 I HA 0.511 4.733 4.170 0.085 0.000 0.312 78 I C -0.714 175.603 176.117 0.333 0.000 1.041 78 I CA -1.053 60.383 61.300 0.226 0.000 1.053 78 I CB 1.416 39.554 38.000 0.231 0.000 1.248 78 I HN -0.141 nan 8.210 nan 0.000 0.471 79 D N 1.581 122.126 120.400 0.242 0.000 2.387 79 D HA 0.131 4.822 4.640 0.085 0.000 0.255 79 D C 0.569 176.866 176.300 -0.005 0.000 1.081 79 D CA -0.619 53.531 54.000 0.249 0.000 0.994 79 D CB 0.943 41.837 40.800 0.157 0.000 1.127 79 D HN 0.621 nan 8.370 nan 0.000 0.513 80 F N 0.674 120.383 119.950 -0.401 0.000 2.154 80 F HA -0.201 4.371 4.527 0.073 0.000 0.301 80 F C 2.073 177.669 175.800 -0.340 0.000 1.087 80 F CA 1.756 59.249 58.000 -0.844 0.000 1.274 80 F CB -0.711 38.002 39.000 -0.478 0.000 1.009 80 F HN 0.346 nan 8.300 nan 0.000 0.485 81 T N -0.947 113.481 114.554 -0.211 0.000 2.833 81 T HA -0.141 4.260 4.350 0.085 0.000 0.269 81 T C 2.035 176.624 174.700 -0.185 0.000 1.054 81 T CA 1.698 63.666 62.100 -0.218 0.000 1.135 81 T CB -0.311 68.513 68.868 -0.073 0.000 0.869 81 T HN 0.238 nan 8.240 nan 0.000 0.466 82 S N 0.501 116.139 115.700 -0.102 0.000 2.524 82 S HA 0.197 4.718 4.470 0.085 0.000 0.216 82 S C 1.378 175.968 174.600 -0.017 0.000 0.987 82 S CA -0.329 57.846 58.200 -0.042 0.000 0.909 82 S CB -0.237 62.976 63.200 0.022 0.000 0.781 82 S HN 0.474 nan 8.310 nan 0.000 0.521 83 F N 3.922 123.738 119.950 -0.224 0.000 2.102 83 F HA -0.002 4.571 4.527 0.076 0.000 0.298 83 F C -1.264 174.503 175.800 -0.055 0.000 1.105 83 F CA 0.856 58.773 58.000 -0.138 0.000 1.239 83 F CB -1.478 37.336 39.000 -0.309 0.000 0.991 83 F HN 0.117 nan 8.300 nan 0.000 0.474 84 P HA -0.232 nan 4.420 nan 0.000 0.215 84 P C 1.466 178.614 177.300 -0.253 0.000 1.157 84 P CA 2.046 64.960 63.100 -0.310 0.000 0.874 84 P CB -0.151 31.427 31.700 -0.204 0.000 0.790 85 Q N -0.183 119.509 119.800 -0.181 0.000 2.167 85 Q HA -0.139 4.252 4.340 0.085 0.000 0.202 85 Q C 1.893 177.811 176.000 -0.136 0.000 0.970 85 Q CA 1.673 57.392 55.803 -0.141 0.000 0.855 85 Q CB -0.623 28.060 28.738 -0.092 0.000 0.911 85 Q HN -0.009 nan 8.270 nan 0.000 0.438 86 K N -0.418 119.915 120.400 -0.111 0.000 2.097 86 K HA -0.079 4.292 4.320 0.085 0.000 0.205 86 K C 1.847 178.409 176.600 -0.063 0.000 1.050 86 K CA 0.721 56.974 56.287 -0.057 0.000 0.938 86 K CB -0.625 31.896 32.500 0.036 0.000 0.718 86 K HN 0.255 nan 8.250 nan 0.000 0.442 87 F N 2.226 121.934 119.950 -0.404 0.000 2.095 87 F HA -0.120 4.449 4.527 0.070 0.000 0.298 87 F C 2.020 177.584 175.800 -0.394 0.000 1.104 87 F CA 0.927 58.663 58.000 -0.440 0.000 1.232 87 F CB -0.619 37.957 39.000 -0.707 0.000 0.987 87 F HN -0.132 nan 8.300 nan 0.000 0.475 88 I N 0.047 120.334 120.570 -0.472 0.000 2.226 88 I HA -0.295 3.926 4.170 0.085 0.000 0.245 88 I C 2.089 177.974 176.117 -0.387 0.000 1.100 88 I CA 1.426 62.345 61.300 -0.636 0.000 1.374 88 I CB -0.578 37.158 38.000 -0.441 0.000 1.057 88 I HN 0.026 nan 8.210 nan 0.000 0.413 89 D N 0.948 121.207 120.400 -0.234 0.000 2.123 89 D HA -0.165 4.527 4.640 0.085 0.000 0.196 89 D C 2.329 178.496 176.300 -0.222 0.000 0.992 89 D CA 1.322 55.213 54.000 -0.181 0.000 0.833 89 D CB -0.309 40.414 40.800 -0.128 0.000 0.954 89 D HN 0.297 nan 8.370 nan 0.000 0.455 90 L N 0.201 121.306 121.223 -0.196 0.000 2.046 90 L HA -0.133 4.258 4.340 0.085 0.000 0.208 90 L C 2.565 179.308 176.870 -0.213 0.000 1.077 90 L CA 0.611 55.328 54.840 -0.205 0.000 0.747 90 L CB -0.312 41.730 42.059 -0.027 0.000 0.896 90 L HN 0.040 nan 8.230 nan 0.000 0.432 91 L N -0.778 120.285 121.223 -0.267 0.000 2.083 91 L HA -0.175 4.216 4.340 0.085 0.000 0.209 91 L C 2.654 179.424 176.870 -0.167 0.000 1.083 91 L CA 0.927 55.601 54.840 -0.278 0.000 0.752 91 L CB -0.515 41.169 42.059 -0.625 0.000 0.899 91 L HN 0.267 nan 8.230 nan 0.000 0.433 92 E N 0.074 120.170 120.200 -0.174 0.000 2.150 92 E HA -0.205 4.196 4.350 0.085 0.000 0.193 92 E C 2.160 178.687 176.600 -0.121 0.000 0.985 92 E CA 0.956 57.304 56.400 -0.087 0.000 0.814 92 E CB -0.078 29.578 29.700 -0.074 0.000 0.752 92 E HN 0.609 nan 8.360 nan 0.000 0.466 93 Q N -0.330 119.338 119.800 -0.220 0.000 2.123 93 Q HA -0.090 4.301 4.340 0.085 0.000 0.199 93 Q C 2.409 178.322 176.000 -0.145 0.000 0.966 93 Q CA 1.213 56.839 55.803 -0.295 0.000 0.845 93 Q CB -0.103 28.201 28.738 -0.723 0.000 0.907 93 Q HN 0.281 nan 8.270 nan 0.000 0.439 94 C N 0.422 119.668 119.300 -0.091 0.000 2.432 94 C HA -0.109 4.402 4.460 0.085 0.000 0.277 94 C C 2.500 177.494 174.990 0.006 0.000 1.249 94 C CA 0.411 59.435 59.018 0.011 0.000 1.725 94 C CB -0.818 26.932 27.740 0.016 0.000 2.028 94 C HN 0.488 nan 8.230 nan 0.000 0.477 95 I N 0.275 120.841 120.570 -0.007 0.000 2.208 95 I HA -0.266 3.956 4.170 0.085 0.000 0.245 95 I C 2.714 178.830 176.117 -0.003 0.000 1.097 95 I CA 1.532 62.834 61.300 0.005 0.000 1.363 95 I CB -0.576 37.435 38.000 0.018 0.000 1.051 95 I HN 0.470 nan 8.210 nan 0.000 0.413 96 C N 1.090 120.381 119.300 -0.015 0.000 2.419 96 C HA -0.129 4.382 4.460 0.085 0.000 0.281 96 C C 2.476 177.470 174.990 0.006 0.000 1.336 96 C CA 1.113 60.124 59.018 -0.012 0.000 1.770 96 C CB -0.982 26.739 27.740 -0.031 0.000 1.929 96 C HN 0.440 nan 8.230 nan 0.000 0.509 97 E N -0.111 120.101 120.200 0.021 0.000 2.489 97 E HA -0.042 4.359 4.350 0.085 0.000 0.204 97 E C 2.197 178.810 176.600 0.023 0.000 1.006 97 E CA 0.172 56.593 56.400 0.036 0.000 0.936 97 E CB -0.361 29.385 29.700 0.077 0.000 1.002 97 E HN 0.876 nan 8.360 nan 0.000 0.488 98 Q N 0.546 120.356 119.800 0.016 0.000 2.364 98 Q HA -0.095 4.296 4.340 0.085 0.000 0.207 98 Q C 0.461 176.462 176.000 0.002 0.000 0.970 98 Q CA 1.103 56.911 55.803 0.008 0.000 0.888 98 Q CB 0.047 28.788 28.738 0.005 0.000 0.951 98 Q HN -0.068 nan 8.270 nan 0.000 0.469 99 D N 0.425 120.826 120.400 0.003 0.000 2.402 99 D HA 0.180 4.872 4.640 0.085 0.000 0.216 99 D C -0.346 175.956 176.300 0.002 0.000 1.128 99 D CA 0.066 54.066 54.000 -0.000 0.000 0.833 99 D CB 0.480 41.278 40.800 -0.002 0.000 0.971 99 D HN 0.240 nan 8.370 nan 0.000 0.503 100 K N 0.404 120.808 120.400 0.006 0.000 2.109 100 K HA 0.228 4.599 4.320 0.085 0.000 0.243 100 K C 1.219 177.822 176.600 0.005 0.000 1.006 100 K CA -0.540 55.752 56.287 0.007 0.000 0.917 100 K CB 1.785 34.292 32.500 0.013 0.000 1.081 100 K HN -0.167 nan 8.250 nan 0.000 0.468 101 E N 0.866 121.070 120.200 0.006 0.000 2.031 101 E HA -0.121 4.280 4.350 0.085 0.000 0.193 101 E C -0.089 176.515 176.600 0.005 0.000 0.994 101 E CA 1.057 57.460 56.400 0.005 0.000 0.800 101 E CB 0.178 29.882 29.700 0.007 0.000 0.752 101 E HN 0.382 nan 8.360 nan 0.000 0.447 102 N N 1.658 120.362 118.700 0.007 0.000 2.776 102 N HA 0.227 5.019 4.740 0.085 0.000 0.245 102 N C -2.678 172.832 175.510 -0.001 0.000 1.121 102 N CA -1.073 51.979 53.050 0.004 0.000 0.852 102 N CB 1.562 40.055 38.487 0.010 0.000 1.142 102 N HN -0.022 nan 8.380 nan 0.000 0.514 103 P HA 0.096 nan 4.420 nan 0.000 0.262 103 P C 0.804 178.088 177.300 -0.026 0.000 1.199 103 P CA 0.044 63.145 63.100 0.001 0.000 0.763 103 P CB 0.966 32.665 31.700 -0.002 0.000 0.790 104 R N 1.822 122.328 120.500 0.010 0.000 2.115 104 R HA 0.035 4.427 4.340 0.085 0.000 0.230 104 R C 0.192 176.338 176.300 -0.257 0.000 1.111 104 R CA 1.023 57.084 56.100 -0.065 0.000 0.976 104 R CB -0.130 30.209 30.300 0.065 0.000 0.870 104 R HN 0.403 nan 8.270 nan 0.000 0.445 105 F N 0.443 120.347 119.950 -0.077 0.000 2.540 105 F HA 0.380 4.958 4.527 0.085 0.000 0.317 105 F C -0.647 175.104 175.800 -0.082 0.000 1.104 105 F CA -1.422 56.519 58.000 -0.097 0.000 0.913 105 F CB 1.859 40.791 39.000 -0.114 0.000 1.170 105 F HN -0.229 nan 8.300 nan 0.000 0.450 106 L N 2.094 123.357 121.223 0.066 0.000 2.409 106 L HA 0.805 5.196 4.340 0.085 0.000 0.262 106 L C -1.906 174.988 176.870 0.039 0.000 0.992 106 L CA -1.064 53.792 54.840 0.027 0.000 0.817 106 L CB 1.476 43.513 42.059 -0.037 0.000 1.350 106 L HN 0.463 nan 8.230 nan 0.000 0.411 107 L N 2.000 123.241 121.223 0.030 0.000 2.289 107 L HA 0.654 5.045 4.340 0.085 0.000 0.285 107 L C -0.385 176.489 176.870 0.008 0.000 1.049 107 L CA 0.418 55.278 54.840 0.033 0.000 0.804 107 L CB 1.274 43.352 42.059 0.032 0.000 1.195 107 L HN 0.960 nan 8.230 nan 0.000 0.428 108 Q N 4.135 123.943 119.800 0.014 0.000 2.323 108 Q HA 0.485 4.877 4.340 0.085 0.000 0.271 108 Q C -2.012 173.978 176.000 -0.016 0.000 1.048 108 Q CA -0.858 54.940 55.803 -0.009 0.000 0.792 108 Q CB 2.026 30.767 28.738 0.005 0.000 1.280 108 Q HN 0.633 nan 8.270 nan 0.000 0.441 109 L N 3.160 124.343 121.223 -0.066 0.000 2.324 109 L HA 0.476 4.867 4.340 0.085 0.000 0.274 109 L C -1.249 175.580 176.870 -0.070 0.000 1.012 109 L CA 0.158 54.943 54.840 -0.091 0.000 0.859 109 L CB 1.539 43.473 42.059 -0.208 0.000 1.224 109 L HN 0.554 nan 8.230 nan 0.000 0.429 110 S N 3.134 118.845 115.700 0.018 0.000 2.498 110 S HA 0.511 5.032 4.470 0.085 0.000 0.324 110 S C -0.131 174.549 174.600 0.134 0.000 1.071 110 S CA -0.346 57.892 58.200 0.063 0.000 1.113 110 S CB 0.712 63.940 63.200 0.046 0.000 0.976 110 S HN 0.744 nan 8.310 nan 0.000 0.462 111 S N 3.553 119.386 115.700 0.222 0.000 2.603 111 S HA 0.294 4.815 4.470 0.085 0.000 0.268 111 S C 1.240 175.913 174.600 0.120 0.000 1.317 111 S CA -0.534 57.805 58.200 0.231 0.000 1.012 111 S CB 0.818 64.213 63.200 0.326 0.000 0.926 111 S HN 0.770 nan 8.310 nan 0.000 0.539 112 S N 1.993 117.743 115.700 0.083 0.000 2.470 112 S HA 0.100 4.621 4.470 0.085 0.000 0.225 112 S C 0.778 175.407 174.600 0.048 0.000 1.006 112 S CA 0.010 58.243 58.200 0.055 0.000 0.934 112 S CB 0.017 63.240 63.200 0.039 0.000 0.778 112 S HN 0.641 nan 8.310 nan 0.000 0.517 113 S N 1.185 116.916 115.700 0.052 0.000 2.686 113 S HA 0.281 4.802 4.470 0.085 0.000 0.270 113 S C 1.312 175.945 174.600 0.055 0.000 1.194 113 S CA -0.667 57.560 58.200 0.044 0.000 0.990 113 S CB 1.025 64.246 63.200 0.034 0.000 1.029 113 S HN 0.240 nan 8.310 nan 0.000 0.560 114 S N 0.707 116.435 115.700 0.046 0.000 2.399 114 S HA 0.098 4.620 4.470 0.085 0.000 0.231 114 S C 0.677 175.317 174.600 0.066 0.000 1.022 114 S CA 0.956 59.185 58.200 0.048 0.000 0.983 114 S CB -0.170 63.051 63.200 0.036 0.000 0.803 114 S HN 0.815 nan 8.310 nan 0.000 0.480 115 A N 0.526 123.392 122.820 0.077 0.000 2.435 115 A HA 0.674 5.046 4.320 0.085 0.000 0.304 115 A C -0.862 176.812 177.584 0.150 0.000 1.064 115 A CA -0.745 51.360 52.037 0.112 0.000 0.727 115 A CB 0.575 19.631 19.000 0.093 0.000 1.284 115 A HN 0.226 nan 8.150 nan 0.000 0.415 116 F N 2.551 122.540 119.950 0.066 0.000 2.506 116 F HA 0.423 4.997 4.527 0.079 0.000 0.369 116 F C -0.110 175.770 175.800 0.132 0.000 1.114 116 F CA 0.773 58.827 58.000 0.090 0.000 1.121 116 F CB 0.168 39.213 39.000 0.076 0.000 1.104 116 F HN 0.526 nan 8.300 nan 0.000 0.564 117 D N 5.627 125.842 120.400 -0.307 0.000 2.296 117 D HA 0.092 4.784 4.640 0.085 0.000 0.224 117 D C -0.747 175.499 176.300 -0.089 0.000 1.324 117 D CA -0.268 53.641 54.000 -0.151 0.000 0.940 117 D CB -0.253 40.551 40.800 0.007 0.000 1.492 117 D HN 0.656 nan 8.370 nan 0.000 0.531 118 H N 2.241 121.161 119.070 -0.250 0.000 2.631 118 H HA -0.178 4.432 4.556 0.089 0.000 0.322 118 H C -1.460 173.786 175.328 -0.138 0.000 1.035 118 H CA 1.717 57.653 56.048 -0.186 0.000 1.070 118 H CB -1.103 28.578 29.762 -0.135 0.000 1.622 118 H HN 0.518 nan 8.280 nan 0.000 0.373 119 S N 2.062 117.663 115.700 -0.164 0.000 2.578 119 S HA 0.508 5.030 4.470 0.085 0.000 0.272 119 S C -3.337 171.266 174.600 0.004 0.000 1.145 119 S CA -1.356 56.800 58.200 -0.073 0.000 0.835 119 S CB 2.568 65.757 63.200 -0.019 0.000 1.104 119 S HN 0.127 nan 8.310 nan 0.000 0.458 120 P HA 0.237 nan 4.420 nan 0.000 0.260 120 P C -0.773 176.587 177.300 0.099 0.000 1.172 120 P CA 0.515 63.654 63.100 0.064 0.000 0.760 120 P CB 0.270 31.987 31.700 0.029 0.000 0.773 121 S N 2.800 118.585 115.700 0.142 0.000 2.526 121 S HA 0.417 4.938 4.470 0.085 0.000 0.293 121 S C -0.427 174.220 174.600 0.078 0.000 1.092 121 S CA -0.753 57.515 58.200 0.113 0.000 0.980 121 S CB 0.993 64.265 63.200 0.120 0.000 1.048 121 S HN 0.288 nan 8.310 nan 0.000 0.483 122 N N 1.981 120.721 118.700 0.066 0.000 2.419 122 N HA 0.316 5.107 4.740 0.085 0.000 0.264 122 N C -0.973 174.562 175.510 0.042 0.000 1.031 122 N CA -0.497 52.582 53.050 0.049 0.000 0.951 122 N CB 0.900 39.413 38.487 0.042 0.000 1.101 122 N HN 0.445 nan 8.380 nan 0.000 0.488 123 L N 3.712 124.964 121.223 0.047 0.000 2.295 123 L HA 0.325 4.716 4.340 0.085 0.000 0.288 123 L C -0.676 176.232 176.870 0.063 0.000 1.079 123 L CA -0.222 54.653 54.840 0.059 0.000 0.830 123 L CB -0.223 41.895 42.059 0.098 0.000 1.200 123 L HN 0.340 nan 8.230 nan 0.000 0.438 124 N N 6.145 124.881 118.700 0.061 0.000 2.362 124 N HA 0.473 5.265 4.740 0.085 0.000 0.298 124 N C -0.844 174.721 175.510 0.091 0.000 1.048 124 N CA -0.307 52.786 53.050 0.071 0.000 0.858 124 N CB 2.295 40.816 38.487 0.056 0.000 1.218 124 N HN 0.479 nan 8.380 nan 0.000 0.488 125 I N 1.769 122.414 120.570 0.125 0.000 2.330 125 I HA 0.280 4.501 4.170 0.085 0.000 0.289 125 I C -0.471 175.746 176.117 0.167 0.000 1.001 125 I CA -0.785 60.606 61.300 0.152 0.000 1.193 125 I CB 1.209 39.319 38.000 0.184 0.000 1.345 125 I HN -0.017 nan 8.210 nan 0.000 0.461 126 V N 6.151 126.124 119.914 0.098 0.000 2.448 126 V HA 0.263 4.434 4.120 0.085 0.000 0.295 126 V C 0.032 176.031 176.094 -0.157 0.000 1.025 126 V CA -0.713 61.600 62.300 0.023 0.000 0.859 126 V CB 1.930 33.731 31.823 -0.037 0.000 0.988 126 V HN 0.693 nan 8.190 nan 0.000 0.431 127 E N 2.990 123.057 120.200 -0.220 0.000 2.167 127 E HA 0.338 4.739 4.350 0.085 0.000 0.284 127 E C -0.050 176.319 176.600 -0.386 0.000 1.016 127 E CA -0.491 55.535 56.400 -0.623 0.000 0.817 127 E CB 1.060 30.438 29.700 -0.538 0.000 1.080 127 E HN 0.830 nan 8.360 nan 0.000 0.397 128 T N 2.321 116.608 114.554 -0.445 0.000 2.761 128 T HA 0.254 4.655 4.350 0.085 0.000 0.296 128 T C -0.087 174.578 174.700 -0.058 0.000 0.934 128 T CA -0.760 61.124 62.100 -0.359 0.000 1.091 128 T CB 0.608 69.269 68.868 -0.345 0.000 0.896 128 T HN 0.449 nan 8.240 nan 0.000 0.515 129 N N 1.413 120.221 118.700 0.180 0.000 2.265 129 N HA 0.487 5.278 4.740 0.085 0.000 0.300 129 N C 0.871 176.487 175.510 0.177 0.000 1.148 129 N CA -0.820 52.320 53.050 0.150 0.000 0.772 129 N CB 1.876 40.455 38.487 0.153 0.000 1.434 129 N HN 0.671 nan 8.380 nan 0.000 0.481 130 A N 1.949 124.849 122.820 0.134 0.000 2.239 130 A HA -0.006 4.365 4.320 0.085 0.000 0.209 130 A C 0.909 178.577 177.584 0.140 0.000 1.171 130 A CA 0.651 52.754 52.037 0.111 0.000 0.768 130 A CB -0.532 18.522 19.000 0.089 0.000 0.790 130 A HN 0.703 nan 8.150 nan 0.000 0.478 131 F N -0.701 119.243 119.950 -0.010 0.000 2.537 131 F HA 0.429 5.008 4.527 0.085 0.000 0.277 131 F C 0.368 176.134 175.800 -0.057 0.000 1.013 131 F CA 0.763 58.746 58.000 -0.028 0.000 1.332 131 F CB 0.564 39.556 39.000 -0.013 0.000 1.108 131 F HN 0.002 nan 8.300 nan 0.000 0.679 132 K N 0.285 120.644 120.400 -0.069 0.000 2.575 132 K HA 0.176 4.548 4.320 0.085 0.000 0.255 132 K C -1.697 174.927 176.600 0.040 0.000 0.953 132 K CA -0.657 55.515 56.287 -0.192 0.000 0.840 132 K CB 0.581 32.926 32.500 -0.258 0.000 1.303 132 K HN -0.035 nan 8.250 nan 0.000 0.438 133 H N 3.252 122.294 119.070 -0.047 0.000 2.848 133 H HA 0.201 4.809 4.556 0.086 0.000 0.341 133 H C -0.305 175.017 175.328 -0.011 0.000 1.060 133 H CA 0.155 56.185 56.048 -0.029 0.000 1.444 133 H CB 0.434 30.175 29.762 -0.034 0.000 1.446 133 H HN 0.364 nan 8.280 nan 0.000 0.583 134 L N 2.936 124.234 121.223 0.124 0.000 2.305 134 L HA 0.240 4.631 4.340 0.085 0.000 0.284 134 L C 0.316 177.254 176.870 0.114 0.000 1.013 134 L CA -0.620 54.266 54.840 0.077 0.000 0.819 134 L CB 1.384 43.466 42.059 0.039 0.000 1.227 134 L HN 0.493 nan 8.230 nan 0.000 0.417 135 T N 1.766 116.369 114.554 0.082 0.000 2.727 135 T HA 0.153 4.555 4.350 0.085 0.000 0.295 135 T C 1.122 175.892 174.700 0.116 0.000 0.915 135 T CA -0.182 61.987 62.100 0.115 0.000 1.066 135 T CB 0.246 69.158 68.868 0.073 0.000 0.891 135 T HN 0.474 nan 8.240 nan 0.000 0.516 136 H N 1.899 121.026 119.070 0.094 0.000 2.448 136 H HA 0.209 4.816 4.556 0.085 0.000 0.292 136 H C 0.225 175.615 175.328 0.102 0.000 1.035 136 H CA 0.484 56.605 56.048 0.121 0.000 1.349 136 H CB 0.444 30.325 29.762 0.199 0.000 1.425 136 H HN 0.218 nan 8.280 nan 0.000 0.539 137 L N -0.187 121.162 121.223 0.210 0.000 2.549 137 L HA 0.346 4.738 4.340 0.085 0.000 0.259 137 L C -1.269 175.648 176.870 0.078 0.000 0.934 137 L CA -0.486 54.431 54.840 0.127 0.000 0.865 137 L CB 2.502 44.638 42.059 0.128 0.000 1.352 137 L HN -0.156 nan 8.230 nan 0.000 0.410 138 S N 4.772 120.494 115.700 0.037 0.000 2.594 138 S HA 0.848 5.370 4.470 0.085 0.000 0.296 138 S C -1.484 173.114 174.600 -0.003 0.000 1.124 138 S CA -0.514 57.700 58.200 0.022 0.000 1.011 138 S CB 0.705 63.918 63.200 0.022 0.000 1.016 138 S HN 0.626 nan 8.310 nan 0.000 0.485 139 L N 4.136 125.358 121.223 -0.003 0.000 2.362 139 L HA 0.576 4.967 4.340 0.085 0.000 0.275 139 L C -0.169 176.717 176.870 0.026 0.000 0.998 139 L CA -0.816 54.022 54.840 -0.003 0.000 0.820 139 L CB 2.008 44.049 42.059 -0.031 0.000 1.270 139 L HN 0.558 nan 8.230 nan 0.000 0.415 140 K N 4.178 124.593 120.400 0.026 0.000 2.263 140 K HA 0.520 4.892 4.320 0.085 0.000 0.282 140 K C -1.092 175.546 176.600 0.063 0.000 1.089 140 K CA -0.402 55.910 56.287 0.040 0.000 0.907 140 K CB 0.474 32.988 32.500 0.023 0.000 1.148 140 K HN 0.499 nan 8.250 nan 0.000 0.470 141 L N 5.306 126.589 121.223 0.101 0.000 2.343 141 L HA 0.442 4.834 4.340 0.085 0.000 0.275 141 L C -0.318 176.668 176.870 0.192 0.000 1.056 141 L CA -0.960 53.972 54.840 0.154 0.000 0.804 141 L CB 1.165 43.348 42.059 0.207 0.000 1.203 141 L HN 0.443 nan 8.230 nan 0.000 0.440 142 L N 3.915 125.196 121.223 0.096 0.000 2.317 142 L HA 0.495 4.886 4.340 0.085 0.000 0.281 142 L C -2.188 174.492 176.870 -0.316 0.000 1.024 142 L CA -2.038 52.772 54.840 -0.052 0.000 0.810 142 L CB 1.664 43.676 42.059 -0.079 0.000 1.240 142 L HN 0.324 nan 8.230 nan 0.000 0.427 143 P HA 0.038 nan 4.420 nan 0.000 0.268 143 P C -0.079 176.810 177.300 -0.685 0.000 1.204 143 P CA -0.092 62.264 63.100 -1.240 0.000 0.768 143 P CB 0.779 31.626 31.700 -1.422 0.000 0.842 144 G N 2.515 110.981 108.800 -0.557 0.000 2.403 144 G HA2 0.331 4.343 3.960 0.085 0.000 0.259 144 G HA3 0.331 4.343 3.960 0.085 0.000 0.259 144 G C 0.409 175.232 174.900 -0.128 0.000 1.244 144 G CA -0.244 44.693 45.100 -0.273 0.000 0.849 144 G HN 0.606 nan 8.290 nan 0.000 0.532 145 S N 1.707 117.380 115.700 -0.044 0.000 2.596 145 S HA 0.064 4.586 4.470 0.085 0.000 0.260 145 S C 0.906 175.526 174.600 0.032 0.000 1.336 145 S CA -0.106 58.118 58.200 0.039 0.000 0.993 145 S CB 1.090 64.303 63.200 0.022 0.000 0.923 145 S HN 0.516 nan 8.310 nan 0.000 0.567 146 D N 1.372 121.798 120.400 0.044 0.000 2.158 146 D HA -0.089 4.602 4.640 0.085 0.000 0.197 146 D C 1.936 178.253 176.300 0.028 0.000 0.995 146 D CA 1.945 55.971 54.000 0.044 0.000 0.846 146 D CB -0.935 39.890 40.800 0.042 0.000 0.941 146 D HN 0.736 nan 8.370 nan 0.000 0.456 147 T N 1.034 115.600 114.554 0.021 0.000 2.701 147 T HA -0.111 4.290 4.350 0.085 0.000 0.263 147 T C 1.337 176.051 174.700 0.023 0.000 1.040 147 T CA 1.168 63.279 62.100 0.018 0.000 1.147 147 T CB -0.285 68.591 68.868 0.014 0.000 0.865 147 T HN 0.076 nan 8.240 nan 0.000 0.426 148 D N 1.112 121.522 120.400 0.017 0.000 2.182 148 D HA -0.026 4.665 4.640 0.085 0.000 0.201 148 D C 2.035 178.369 176.300 0.058 0.000 0.986 148 D CA 0.731 54.746 54.000 0.024 0.000 0.847 148 D CB -0.315 40.477 40.800 -0.013 0.000 0.942 148 D HN 0.392 nan 8.370 nan 0.000 0.467 149 I N 0.800 121.395 120.570 0.040 0.000 2.193 149 I HA -0.208 4.013 4.170 0.085 0.000 0.240 149 I C 2.359 178.528 176.117 0.086 0.000 1.084 149 I CA 0.920 62.263 61.300 0.071 0.000 1.365 149 I CB -0.139 37.875 38.000 0.022 0.000 1.064 149 I HN -0.111 nan 8.210 nan 0.000 0.410 150 K N 1.086 121.505 120.400 0.031 0.000 2.063 150 K HA -0.211 4.160 4.320 0.085 0.000 0.208 150 K C 2.147 178.758 176.600 0.018 0.000 1.048 150 K CA 1.490 57.782 56.287 0.008 0.000 0.928 150 K CB -0.184 32.316 32.500 -0.001 0.000 0.713 150 K HN 0.295 nan 8.250 nan 0.000 0.442 151 K N 0.037 120.460 120.400 0.040 0.000 2.026 151 K HA -0.211 4.161 4.320 0.085 0.000 0.208 151 K C 2.197 178.831 176.600 0.058 0.000 1.048 151 K CA 1.679 57.990 56.287 0.041 0.000 0.929 151 K CB -0.345 32.184 32.500 0.049 0.000 0.713 151 K HN 0.184 nan 8.250 nan 0.000 0.439 152 Y N 1.631 121.924 120.300 -0.012 0.000 2.181 152 Y HA -0.148 4.434 4.550 0.052 0.000 0.288 152 Y C 1.600 177.496 175.900 -0.006 0.000 1.146 152 Y CA 1.313 59.410 58.100 -0.005 0.000 1.164 152 Y CB -0.191 38.267 38.460 -0.003 0.000 0.982 152 Y HN -0.058 nan 8.280 nan 0.000 0.515 153 L N 0.346 121.482 121.223 -0.145 0.000 2.552 153 L HA 0.101 4.493 4.340 0.085 0.000 0.227 153 L C 1.573 178.338 176.870 -0.175 0.000 1.146 153 L CA 0.066 54.770 54.840 -0.226 0.000 0.858 153 L CB -0.854 41.163 42.059 -0.071 0.000 0.969 153 L HN 0.273 nan 8.230 nan 0.000 0.451 154 A N 0.000 122.744 122.820 -0.126 0.000 2.254 154 A HA 0.000 4.371 4.320 0.085 0.000 0.244 154 A CA 0.000 51.986 52.037 -0.084 0.000 0.836 154 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486