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 3gz1_1_B DATA FIRST_RESID 10 DATA SEQUENCE SISTAVIDAI NSGATLKDIN AIPDDMMDDI YSYAYDFYNK GRIEEAEVFF DATA SEQUENCE RFLCIYDFYN VDYIMGLAAI YQIKEQFQQA ADLYAVAFAL GKNDYTPVFH DATA SEQUENCE TGQCQLRLKA PLKAKECFEL VIQHSNDEKL KIKAQSYLDA IQ 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.617 174.600 0.028 0.000 1.055 10 S CA 0.000 58.217 58.200 0.029 0.000 1.107 10 S CB 0.000 63.224 63.200 0.041 0.000 0.593 11 I N 1.104 121.691 120.570 0.029 0.000 3.810 11 I HA -0.243 3.929 4.170 0.002 0.000 0.148 11 I C 1.438 177.573 176.117 0.031 0.000 0.767 11 I CA 1.903 63.220 61.300 0.029 0.000 0.997 11 I CB -2.025 35.995 38.000 0.032 0.000 0.772 11 I HN 1.064 nan 8.210 nan 0.000 0.298 12 S N 0.904 116.629 115.700 0.041 0.000 2.465 12 S HA 0.341 4.813 4.470 0.002 0.000 0.307 12 S C 0.440 175.057 174.600 0.028 0.000 1.187 12 S CA -0.077 58.146 58.200 0.038 0.000 1.141 12 S CB -0.904 62.330 63.200 0.056 0.000 1.108 12 S HN 0.590 nan 8.310 nan 0.000 0.525 13 T N 0.513 115.078 114.554 0.019 0.000 3.213 13 T HA 0.542 4.893 4.350 0.002 0.000 0.240 13 T C 1.054 175.759 174.700 0.007 0.000 1.033 13 T CA -0.243 61.865 62.100 0.013 0.000 1.087 13 T CB 0.340 69.214 68.868 0.010 0.000 1.119 13 T HN 0.758 nan 8.240 nan 0.000 0.571 14 A N 0.575 123.397 122.820 0.002 0.000 2.235 14 A HA 0.245 4.566 4.320 0.002 0.000 0.208 14 A C 2.054 179.629 177.584 -0.015 0.000 1.172 14 A CA 0.152 52.183 52.037 -0.009 0.000 0.786 14 A CB -0.482 18.507 19.000 -0.018 0.000 0.804 14 A HN 0.511 nan 8.150 nan 0.000 0.479 15 V N 0.162 120.076 119.914 0.001 0.000 2.719 15 V HA -0.150 3.971 4.120 0.002 0.000 0.252 15 V C 2.194 178.313 176.094 0.043 0.000 1.065 15 V CA 1.249 63.575 62.300 0.043 0.000 1.086 15 V CB -0.382 31.479 31.823 0.062 0.000 0.700 15 V HN 0.558 nan 8.190 nan 0.000 0.467 16 I N -0.028 120.550 120.570 0.013 0.000 2.439 16 I HA -0.145 4.026 4.170 0.002 0.000 0.251 16 I C 2.204 178.325 176.117 0.006 0.000 1.139 16 I CA 1.382 62.681 61.300 -0.002 0.000 1.438 16 I CB -1.239 36.758 38.000 -0.006 0.000 1.085 16 I HN 0.411 nan 8.210 nan 0.000 0.427 17 D N 1.490 121.899 120.400 0.014 0.000 2.097 17 D HA -0.122 4.519 4.640 0.002 0.000 0.197 17 D C 2.241 178.564 176.300 0.038 0.000 0.984 17 D CA 1.524 55.535 54.000 0.018 0.000 0.826 17 D CB 0.132 40.938 40.800 0.011 0.000 0.973 17 D HN 0.284 nan 8.370 nan 0.000 0.460 18 A N 1.380 124.236 122.820 0.061 0.000 1.917 18 A HA -0.189 4.132 4.320 0.002 0.000 0.219 18 A C 2.298 179.976 177.584 0.157 0.000 1.182 18 A CA 1.075 53.188 52.037 0.127 0.000 0.633 18 A CB -0.759 18.354 19.000 0.188 0.000 0.819 18 A HN 0.146 nan 8.150 nan 0.000 0.448 19 I N 0.589 121.206 120.570 0.078 0.000 2.054 19 I HA -0.332 3.839 4.170 0.002 0.000 0.231 19 I C 2.510 178.633 176.117 0.012 0.000 1.052 19 I CA 1.859 63.143 61.300 -0.026 0.000 1.320 19 I CB -0.781 37.144 38.000 -0.126 0.000 1.063 19 I HN 0.592 nan 8.210 nan 0.000 0.393 20 N N 1.271 119.972 118.700 0.001 0.000 2.094 20 N HA -0.254 4.488 4.740 0.002 0.000 0.191 20 N C 1.637 177.160 175.510 0.022 0.000 1.023 20 N CA 2.097 55.151 53.050 0.006 0.000 0.857 20 N CB -1.125 37.362 38.487 -0.001 0.000 1.013 20 N HN 0.474 nan 8.380 nan 0.000 0.426 21 S N -2.042 113.678 115.700 0.033 0.000 2.474 21 S HA 0.165 4.636 4.470 0.002 0.000 0.235 21 S C 1.798 176.433 174.600 0.058 0.000 0.997 21 S CA 0.860 59.083 58.200 0.038 0.000 0.949 21 S CB -0.839 62.382 63.200 0.035 0.000 0.766 21 S HN 0.864 nan 8.310 nan 0.000 0.517 22 G N 0.827 109.683 108.800 0.094 0.000 2.241 22 G HA2 -0.151 3.811 3.960 0.002 0.000 0.244 22 G HA3 -0.151 3.811 3.960 0.002 0.000 0.244 22 G C 0.393 175.424 174.900 0.219 0.000 0.998 22 G CA 0.103 45.286 45.100 0.139 0.000 0.621 22 G HN 1.309 nan 8.290 nan 0.000 0.519 23 A N 0.244 123.165 122.820 0.168 0.000 2.310 23 A HA 0.725 5.046 4.320 0.002 0.000 0.260 23 A C 0.989 178.698 177.584 0.209 0.000 1.112 23 A CA 1.287 53.421 52.037 0.162 0.000 0.804 23 A CB 0.115 19.160 19.000 0.075 0.000 1.081 23 A HN 1.798 nan 8.150 nan 0.000 0.499 24 T N -1.207 113.394 114.554 0.078 0.000 2.929 24 T HA 0.498 4.849 4.350 0.002 0.000 0.284 24 T C 0.977 175.542 174.700 -0.225 0.000 1.014 24 T CA -0.724 61.270 62.100 -0.178 0.000 1.051 24 T CB 0.803 69.565 68.868 -0.177 0.000 1.028 24 T HN 0.397 nan 8.240 nan 0.000 0.485 25 L N 0.853 121.805 121.223 -0.452 0.000 2.265 25 L HA -0.052 4.289 4.340 0.002 0.000 0.215 25 L C 2.785 179.451 176.870 -0.340 0.000 1.117 25 L CA 1.527 56.061 54.840 -0.509 0.000 0.782 25 L CB -0.493 40.973 42.059 -0.990 0.000 0.914 25 L HN 0.871 nan 8.230 nan 0.000 0.441 26 K N 0.157 120.447 120.400 -0.183 0.000 2.057 26 K HA -0.203 4.118 4.320 0.002 0.000 0.207 26 K C 1.534 178.164 176.600 0.050 0.000 1.049 26 K CA 1.846 58.182 56.287 0.081 0.000 0.931 26 K CB 0.002 32.551 32.500 0.081 0.000 0.714 26 K HN 0.152 nan 8.250 nan 0.000 0.440 27 D N 0.999 121.399 120.400 -0.000 0.000 2.085 27 D HA -0.090 4.551 4.640 0.002 0.000 0.199 27 D C 2.033 178.339 176.300 0.010 0.000 0.981 27 D CA 1.355 55.363 54.000 0.014 0.000 0.834 27 D CB -0.257 40.552 40.800 0.016 0.000 0.992 27 D HN 0.251 nan 8.370 nan 0.000 0.457 28 I N 1.040 121.601 120.570 -0.016 0.000 2.290 28 I HA -0.282 3.890 4.170 0.002 0.000 0.253 28 I C 1.319 177.440 176.117 0.008 0.000 1.112 28 I CA 1.168 62.459 61.300 -0.015 0.000 1.377 28 I CB -0.235 37.736 38.000 -0.049 0.000 1.060 28 I HN 0.065 nan 8.210 nan 0.000 0.428 29 N N 0.072 118.793 118.700 0.034 0.000 2.177 29 N HA 0.256 4.997 4.740 0.002 0.000 0.218 29 N C 0.635 176.201 175.510 0.092 0.000 1.182 29 N CA 0.719 53.820 53.050 0.085 0.000 0.882 29 N CB 1.118 39.712 38.487 0.178 0.000 1.052 29 N HN 0.235 nan 8.380 nan 0.000 0.519 30 A N 1.150 124.012 122.820 0.070 0.000 2.869 30 A HA -0.200 4.122 4.320 0.002 0.000 0.280 30 A C 0.260 177.887 177.584 0.072 0.000 1.458 30 A CA 0.462 52.535 52.037 0.059 0.000 0.776 30 A CB -2.494 16.533 19.000 0.045 0.000 1.028 30 A HN 0.348 nan 8.150 nan 0.000 0.547 31 I N 0.882 121.513 120.570 0.102 0.000 2.452 31 I HA 0.179 4.351 4.170 0.002 0.000 0.287 31 I C -1.698 174.466 176.117 0.077 0.000 1.079 31 I CA -1.728 59.634 61.300 0.103 0.000 1.387 31 I CB 0.568 38.664 38.000 0.161 0.000 1.404 31 I HN 0.123 nan 8.210 nan 0.000 0.522 32 P HA 0.018 nan 4.420 nan 0.000 0.265 32 P C 0.055 177.385 177.300 0.050 0.000 1.193 32 P CA -0.055 63.070 63.100 0.042 0.000 0.765 32 P CB 0.553 32.269 31.700 0.027 0.000 0.823 33 D N 1.249 121.677 120.400 0.046 0.000 2.172 33 D HA -0.190 4.451 4.640 0.002 0.000 0.196 33 D C 1.201 177.527 176.300 0.044 0.000 0.999 33 D CA 1.451 55.481 54.000 0.050 0.000 0.856 33 D CB -0.313 40.507 40.800 0.033 0.000 0.934 33 D HN 0.452 nan 8.370 nan 0.000 0.453 34 D N -0.404 120.012 120.400 0.027 0.000 2.178 34 D HA -0.107 4.535 4.640 0.002 0.000 0.202 34 D C 2.026 178.335 176.300 0.015 0.000 0.974 34 D CA 0.376 54.386 54.000 0.017 0.000 0.841 34 D CB -0.120 40.684 40.800 0.007 0.000 0.953 34 D HN 0.264 nan 8.370 nan 0.000 0.478 35 M N -0.001 119.610 119.600 0.018 0.000 2.064 35 M HA -0.177 4.304 4.480 0.002 0.000 0.260 35 M C 2.027 178.335 176.300 0.014 0.000 1.073 35 M CA 1.161 56.463 55.300 0.003 0.000 1.124 35 M CB 0.024 32.625 32.600 0.001 0.000 1.326 35 M HN -0.155 nan 8.290 nan 0.000 0.410 36 M N 0.714 120.354 119.600 0.066 0.000 2.113 36 M HA -0.301 4.180 4.480 0.002 0.000 0.255 36 M C 1.625 177.986 176.300 0.102 0.000 1.073 36 M CA 2.041 57.404 55.300 0.104 0.000 1.091 36 M CB -2.021 30.684 32.600 0.175 0.000 1.309 36 M HN 0.300 nan 8.290 nan 0.000 0.407 37 D N 0.479 120.939 120.400 0.100 0.000 2.149 37 D HA -0.151 4.490 4.640 0.002 0.000 0.198 37 D C 1.651 177.992 176.300 0.069 0.000 0.990 37 D CA 1.217 55.277 54.000 0.100 0.000 0.839 37 D CB -0.426 40.402 40.800 0.047 0.000 0.948 37 D HN 0.392 nan 8.370 nan 0.000 0.460 38 D N -0.041 120.365 120.400 0.008 0.000 2.183 38 D HA -0.060 4.582 4.640 0.002 0.000 0.203 38 D C 2.137 178.387 176.300 -0.084 0.000 0.969 38 D CA 0.254 54.233 54.000 -0.035 0.000 0.842 38 D CB 0.101 40.884 40.800 -0.028 0.000 0.957 38 D HN 0.186 nan 8.370 nan 0.000 0.484 39 I N 0.270 120.761 120.570 -0.132 0.000 2.353 39 I HA -0.221 3.950 4.170 0.002 0.000 0.248 39 I C 2.284 178.190 176.117 -0.352 0.000 1.119 39 I CA 0.692 61.798 61.300 -0.324 0.000 1.417 39 I CB -1.170 36.681 38.000 -0.248 0.000 1.078 39 I HN 0.019 nan 8.210 nan 0.000 0.421 40 Y N 2.321 122.465 120.300 -0.259 0.000 2.097 40 Y HA -0.286 4.266 4.550 0.003 0.000 0.282 40 Y C 2.890 178.687 175.900 -0.172 0.000 1.152 40 Y CA 2.181 60.158 58.100 -0.205 0.000 1.136 40 Y CB -0.253 38.219 38.460 0.021 0.000 0.975 40 Y HN 0.074 nan 8.280 nan 0.000 0.498 41 S N -0.558 115.092 115.700 -0.082 0.000 2.370 41 S HA -0.268 4.204 4.470 0.002 0.000 0.226 41 S C 1.767 176.191 174.600 -0.294 0.000 1.033 41 S CA 1.681 59.796 58.200 -0.142 0.000 1.011 41 S CB -0.883 62.238 63.200 -0.132 0.000 0.852 41 S HN 0.594 nan 8.310 nan 0.000 0.457 42 Y N 1.600 121.572 120.300 -0.546 0.000 2.165 42 Y HA -0.213 4.338 4.550 0.003 0.000 0.286 42 Y C 2.661 178.071 175.900 -0.817 0.000 1.155 42 Y CA 1.089 58.641 58.100 -0.912 0.000 1.164 42 Y CB -0.439 37.020 38.460 -1.668 0.000 0.978 42 Y HN 0.299 nan 8.280 nan 0.000 0.513 43 A N -0.984 121.440 122.820 -0.659 0.000 1.873 43 A HA -0.233 4.088 4.320 0.002 0.000 0.215 43 A C 1.973 179.367 177.584 -0.317 0.000 1.186 43 A CA 1.497 53.138 52.037 -0.660 0.000 0.616 43 A CB -1.353 16.751 19.000 -1.492 0.000 0.823 43 A HN 0.588 nan 8.150 nan 0.000 0.442 44 Y N 1.235 121.229 120.300 -0.509 0.000 2.097 44 Y HA -0.268 4.284 4.550 0.004 0.000 0.282 44 Y C 2.101 178.058 175.900 0.095 0.000 1.152 44 Y CA 2.282 60.283 58.100 -0.165 0.000 1.136 44 Y CB -0.191 38.105 38.460 -0.274 0.000 0.975 44 Y HN 0.370 nan 8.280 nan 0.000 0.498 45 D N -0.392 120.090 120.400 0.136 0.000 2.097 45 D HA -0.216 4.426 4.640 0.002 0.000 0.195 45 D C 2.294 178.784 176.300 0.316 0.000 0.989 45 D CA 1.689 55.793 54.000 0.173 0.000 0.827 45 D CB -0.685 40.219 40.800 0.174 0.000 0.966 45 D HN 0.431 nan 8.370 nan 0.000 0.456 46 F N -0.041 119.952 119.950 0.072 0.000 2.171 46 F HA -0.233 4.295 4.527 0.002 0.000 0.300 46 F C 2.455 178.321 175.800 0.110 0.000 1.090 46 F CA 0.466 58.540 58.000 0.122 0.000 1.293 46 F CB -0.228 38.912 39.000 0.234 0.000 1.013 46 F HN -0.011 nan 8.300 nan 0.000 0.486 47 Y N 1.634 122.055 120.300 0.201 0.000 2.089 47 Y HA -0.253 4.299 4.550 0.003 0.000 0.282 47 Y C 2.245 178.149 175.900 0.007 0.000 1.139 47 Y CA 1.749 59.922 58.100 0.123 0.000 1.123 47 Y CB -0.692 37.871 38.460 0.171 0.000 0.980 47 Y HN -0.089 nan 8.280 nan 0.000 0.493 48 N N 0.639 119.386 118.700 0.078 0.000 2.430 48 N HA -0.173 4.568 4.740 0.002 0.000 0.186 48 N C 1.382 176.842 175.510 -0.083 0.000 1.032 48 N CA 1.339 54.353 53.050 -0.061 0.000 0.893 48 N CB -0.251 38.165 38.487 -0.119 0.000 0.957 48 N HN 0.441 nan 8.380 nan 0.000 0.442 49 K N -0.219 120.148 120.400 -0.056 0.000 2.374 49 K HA 0.092 4.413 4.320 0.002 0.000 0.196 49 K C 0.655 177.190 176.600 -0.107 0.000 1.023 49 K CA 0.358 56.600 56.287 -0.074 0.000 1.103 49 K CB 0.311 32.764 32.500 -0.079 0.000 0.848 49 K HN 0.148 nan 8.250 nan 0.000 0.528 50 G N 1.660 110.378 108.800 -0.137 0.000 2.143 50 G HA2 -0.251 3.710 3.960 0.002 0.000 0.249 50 G HA3 -0.251 3.710 3.960 0.002 0.000 0.249 50 G C -0.175 174.665 174.900 -0.099 0.000 0.981 50 G CA -0.132 44.882 45.100 -0.144 0.000 0.665 50 G HN 0.236 nan 8.290 nan 0.000 0.528 51 R N 0.687 121.139 120.500 -0.079 0.000 3.701 51 R HA 0.292 4.633 4.340 0.002 0.000 0.210 51 R C 1.331 177.664 176.300 0.056 0.000 1.598 51 R CA -0.526 55.537 56.100 -0.063 0.000 1.427 51 R CB -0.027 30.139 30.300 -0.224 0.000 1.339 51 R HN 0.253 nan 8.270 nan 0.000 0.720 52 I N 1.086 121.673 120.570 0.029 0.000 2.439 52 I HA -0.178 3.993 4.170 0.002 0.000 0.251 52 I C 1.922 178.100 176.117 0.102 0.000 1.139 52 I CA 1.083 62.428 61.300 0.076 0.000 1.438 52 I CB -0.315 37.699 38.000 0.024 0.000 1.085 52 I HN 0.296 nan 8.210 nan 0.000 0.427 53 E N 1.163 121.399 120.200 0.060 0.000 2.072 53 E HA -0.206 4.145 4.350 0.002 0.000 0.191 53 E C 1.994 178.606 176.600 0.021 0.000 0.985 53 E CA 1.117 57.538 56.400 0.037 0.000 0.801 53 E CB -0.200 29.505 29.700 0.009 0.000 0.750 53 E HN 0.527 nan 8.360 nan 0.000 0.452 54 E N 1.376 121.619 120.200 0.072 0.000 2.072 54 E HA -0.060 4.291 4.350 0.002 0.000 0.191 54 E C 2.012 178.626 176.600 0.022 0.000 0.985 54 E CA 1.193 57.615 56.400 0.037 0.000 0.801 54 E CB -0.274 29.697 29.700 0.452 0.000 0.750 54 E HN 0.271 nan 8.360 nan 0.000 0.452 55 A N 1.057 124.047 122.820 0.282 0.000 1.933 55 A HA -0.258 4.063 4.320 0.002 0.000 0.218 55 A C 2.147 179.885 177.584 0.257 0.000 1.175 55 A CA 1.665 53.915 52.037 0.354 0.000 0.628 55 A CB -0.460 18.832 19.000 0.487 0.000 0.814 55 A HN 0.287 nan 8.150 nan 0.000 0.444 56 E N -0.033 120.278 120.200 0.185 0.000 2.051 56 E HA -0.144 4.208 4.350 0.002 0.000 0.192 56 E C 1.890 178.518 176.600 0.047 0.000 0.991 56 E CA 1.505 57.989 56.400 0.140 0.000 0.799 56 E CB -0.175 29.580 29.700 0.091 0.000 0.748 56 E HN 0.310 nan 8.360 nan 0.000 0.449 57 V N 0.806 120.661 119.914 -0.099 0.000 2.278 57 V HA -0.291 3.830 4.120 0.002 0.000 0.251 57 V C 2.149 178.120 176.094 -0.204 0.000 1.062 57 V CA 2.023 64.191 62.300 -0.219 0.000 1.038 57 V CB -0.704 30.846 31.823 -0.454 0.000 0.646 57 V HN 0.280 nan 8.190 nan 0.000 0.447 58 F N -0.983 118.902 119.950 -0.109 0.000 2.113 58 F HA -0.028 4.501 4.527 0.003 0.000 0.297 58 F C 2.139 177.850 175.800 -0.149 0.000 1.103 58 F CA 1.200 59.071 58.000 -0.214 0.000 1.248 58 F CB -1.051 37.696 39.000 -0.422 0.000 0.999 58 F HN 0.062 nan 8.300 nan 0.000 0.475 59 F N -0.037 119.996 119.950 0.138 0.000 2.186 59 F HA -0.120 4.408 4.527 0.001 0.000 0.299 59 F C 2.509 178.327 175.800 0.029 0.000 1.090 59 F CA 0.881 58.910 58.000 0.049 0.000 1.307 59 F CB -0.322 38.675 39.000 -0.005 0.000 1.019 59 F HN -0.210 nan 8.300 nan 0.000 0.489 60 R N -0.521 120.105 120.500 0.210 0.000 2.083 60 R HA -0.212 4.129 4.340 0.002 0.000 0.237 60 R C 2.168 178.561 176.300 0.154 0.000 1.137 60 R CA 1.931 58.118 56.100 0.145 0.000 0.951 60 R CB -0.720 29.649 30.300 0.116 0.000 0.851 60 R HN 0.281 nan 8.270 nan 0.000 0.434 61 F N 1.424 121.385 119.950 0.019 0.000 2.069 61 F HA -0.210 4.318 4.527 0.001 0.000 0.298 61 F C 1.823 177.628 175.800 0.009 0.000 1.113 61 F CA 1.576 59.576 58.000 -0.000 0.000 1.214 61 F CB -0.390 38.549 39.000 -0.101 0.000 0.978 61 F HN -0.083 nan 8.300 nan 0.000 0.474 62 L N -0.576 120.632 121.223 -0.025 0.000 2.079 62 L HA -0.304 4.037 4.340 0.002 0.000 0.210 62 L C 2.603 179.399 176.870 -0.125 0.000 1.081 62 L CA 1.344 55.988 54.840 -0.327 0.000 0.752 62 L CB -1.059 40.614 42.059 -0.645 0.000 0.896 62 L HN 0.326 nan 8.230 nan 0.000 0.433 63 C N -0.412 118.918 119.300 0.051 0.000 2.450 63 C HA -0.060 4.401 4.460 0.002 0.000 0.279 63 C C 2.700 177.697 174.990 0.011 0.000 1.335 63 C CA 0.215 59.310 59.018 0.127 0.000 1.749 63 C CB -0.548 27.282 27.740 0.150 0.000 1.963 63 C HN 0.432 nan 8.230 nan 0.000 0.501 64 I N -0.847 119.699 120.570 -0.040 0.000 2.353 64 I HA -0.183 3.988 4.170 0.002 0.000 0.248 64 I C 2.034 177.899 176.117 -0.421 0.000 1.119 64 I CA 1.678 62.923 61.300 -0.092 0.000 1.417 64 I CB -0.303 37.705 38.000 0.013 0.000 1.078 64 I HN 0.306 nan 8.210 nan 0.000 0.421 65 Y N -0.477 119.465 120.300 -0.597 0.000 2.517 65 Y HA -0.002 4.549 4.550 0.002 0.000 0.281 65 Y C 0.605 176.185 175.900 -0.532 0.000 1.125 65 Y CA 0.549 58.279 58.100 -0.615 0.000 1.283 65 Y CB 0.287 38.254 38.460 -0.821 0.000 1.042 65 Y HN 0.037 nan 8.280 nan 0.000 0.547 66 D N -0.933 119.244 120.400 -0.373 0.000 2.823 66 D HA 0.062 4.703 4.640 0.002 0.000 0.255 66 D C -0.046 176.066 176.300 -0.313 0.000 1.257 66 D CA -0.417 53.394 54.000 -0.315 0.000 0.803 66 D CB -0.711 40.143 40.800 0.090 0.000 1.384 66 D HN 0.084 nan 8.370 nan 0.000 0.541 67 F N -0.043 119.726 119.950 -0.301 0.000 2.605 67 F HA 0.006 4.535 4.527 0.002 0.000 0.296 67 F C 0.926 176.484 175.800 -0.404 0.000 1.146 67 F CA 0.330 58.104 58.000 -0.377 0.000 1.478 67 F CB -0.768 37.951 39.000 -0.469 0.000 1.107 67 F HN 0.236 nan 8.300 nan 0.000 0.600 68 Y N -0.726 119.658 120.300 0.140 0.000 2.507 68 Y HA 0.170 4.721 4.550 0.002 0.000 0.254 68 Y C 0.836 176.711 175.900 -0.041 0.000 1.171 68 Y CA -0.779 57.361 58.100 0.067 0.000 1.238 68 Y CB -0.065 38.427 38.460 0.054 0.000 1.148 68 Y HN -0.045 nan 8.280 nan 0.000 0.525 69 N N 1.196 119.885 118.700 -0.018 0.000 2.415 69 N HA 0.050 4.792 4.740 0.002 0.000 0.246 69 N C 0.941 176.348 175.510 -0.172 0.000 1.078 69 N CA 0.262 53.152 53.050 -0.267 0.000 0.942 69 N CB 1.474 39.453 38.487 -0.846 0.000 1.140 69 N HN 0.039 nan 8.380 nan 0.000 0.501 70 V N 3.209 123.056 119.914 -0.112 0.000 2.392 70 V HA -0.214 3.907 4.120 0.002 0.000 0.249 70 V C 1.540 177.629 176.094 -0.009 0.000 1.059 70 V CA 1.634 63.917 62.300 -0.029 0.000 1.051 70 V CB -0.226 31.586 31.823 -0.018 0.000 0.658 70 V HN 0.647 nan 8.190 nan 0.000 0.455 71 D N -1.226 119.124 120.400 -0.083 0.000 2.178 71 D HA -0.151 4.490 4.640 0.002 0.000 0.202 71 D C 2.050 178.549 176.300 0.332 0.000 0.974 71 D CA 1.387 55.416 54.000 0.048 0.000 0.841 71 D CB -0.120 40.611 40.800 -0.116 0.000 0.953 71 D HN 0.602 nan 8.370 nan 0.000 0.478 72 Y N 0.660 121.077 120.300 0.196 0.000 2.220 72 Y HA -0.101 4.450 4.550 0.003 0.000 0.291 72 Y C 2.604 178.558 175.900 0.090 0.000 1.129 72 Y CA -0.194 58.085 58.100 0.298 0.000 1.161 72 Y CB 0.045 38.649 38.460 0.241 0.000 0.997 72 Y HN -0.108 nan 8.280 nan 0.000 0.522 73 I N -0.146 120.529 120.570 0.175 0.000 2.226 73 I HA -0.302 3.869 4.170 0.002 0.000 0.245 73 I C 2.206 178.271 176.117 -0.088 0.000 1.100 73 I CA 1.458 62.781 61.300 0.039 0.000 1.374 73 I CB -0.903 37.128 38.000 0.052 0.000 1.057 73 I HN 0.369 nan 8.210 nan 0.000 0.413 74 M N 0.560 120.135 119.600 -0.041 0.000 2.117 74 M HA -0.098 4.384 4.480 0.002 0.000 0.262 74 M C 2.424 178.529 176.300 -0.324 0.000 1.065 74 M CA 1.743 56.997 55.300 -0.077 0.000 1.114 74 M CB -1.812 30.830 32.600 0.070 0.000 1.361 74 M HN 0.287 nan 8.290 nan 0.000 0.408 75 G N 0.198 108.663 108.800 -0.557 0.000 2.421 75 G HA2 -0.196 3.766 3.960 0.002 0.000 0.216 75 G HA3 -0.196 3.766 3.960 0.002 0.000 0.216 75 G C 1.541 175.677 174.900 -1.273 0.000 1.171 75 G CA 0.672 44.866 45.100 -1.510 0.000 0.775 75 G HN 0.377 nan 8.290 nan 0.000 0.543 76 L N 1.337 122.073 121.223 -0.812 0.000 2.056 76 L HA 0.232 4.573 4.340 0.002 0.000 0.207 76 L C 3.051 179.546 176.870 -0.624 0.000 1.078 76 L CA 2.028 56.524 54.840 -0.573 0.000 0.749 76 L CB -0.763 41.090 42.059 -0.342 0.000 0.901 76 L HN 0.234 nan 8.230 nan 0.000 0.433 77 A N -0.585 121.923 122.820 -0.521 0.000 1.933 77 A HA -0.087 4.234 4.320 0.002 0.000 0.218 77 A C 2.437 179.789 177.584 -0.387 0.000 1.175 77 A CA 1.672 53.370 52.037 -0.565 0.000 0.628 77 A CB -1.048 17.306 19.000 -1.077 0.000 0.814 77 A HN 0.553 nan 8.150 nan 0.000 0.444 78 A N -0.046 122.595 122.820 -0.300 0.000 1.902 78 A HA -0.073 4.248 4.320 0.002 0.000 0.217 78 A C 2.113 179.735 177.584 0.063 0.000 1.181 78 A CA 1.466 53.475 52.037 -0.046 0.000 0.623 78 A CB -0.575 18.351 19.000 -0.123 0.000 0.818 78 A HN 0.484 nan 8.150 nan 0.000 0.443 79 I N -1.670 118.879 120.570 -0.035 0.000 2.127 79 I HA -0.327 3.844 4.170 0.002 0.000 0.241 79 I C 2.420 178.578 176.117 0.069 0.000 1.075 79 I CA 1.698 63.032 61.300 0.058 0.000 1.334 79 I CB -0.444 37.551 38.000 -0.010 0.000 1.040 79 I HN 0.470 nan 8.210 nan 0.000 0.405 80 Y N 0.204 120.475 120.300 -0.048 0.000 2.274 80 Y HA -0.331 4.221 4.550 0.003 0.000 0.290 80 Y C 2.823 178.639 175.900 -0.140 0.000 1.145 80 Y CA 0.853 58.897 58.100 -0.095 0.000 1.203 80 Y CB -0.197 38.197 38.460 -0.109 0.000 0.984 80 Y HN 0.300 nan 8.280 nan 0.000 0.533 81 Q N 0.822 120.692 119.800 0.117 0.000 2.020 81 Q HA -0.211 4.131 4.340 0.002 0.000 0.202 81 Q C 2.170 178.190 176.000 0.033 0.000 0.982 81 Q CA 1.737 57.619 55.803 0.131 0.000 0.838 81 Q CB -0.237 28.691 28.738 0.316 0.000 0.899 81 Q HN 0.530 nan 8.270 nan 0.000 0.423 82 I N 0.565 121.186 120.570 0.086 0.000 2.335 82 I HA -0.285 3.886 4.170 0.002 0.000 0.251 82 I C 1.728 177.840 176.117 -0.009 0.000 1.129 82 I CA 1.323 62.660 61.300 0.062 0.000 1.402 82 I CB -0.069 37.970 38.000 0.065 0.000 1.069 82 I HN 0.135 nan 8.210 nan 0.000 0.424 83 K N 0.528 120.902 120.400 -0.043 0.000 2.404 83 K HA 0.084 4.405 4.320 0.002 0.000 0.194 83 K C -0.057 176.414 176.600 -0.215 0.000 1.023 83 K CA 0.111 56.358 56.287 -0.067 0.000 1.094 83 K CB 0.303 32.811 32.500 0.013 0.000 0.841 83 K HN 0.202 nan 8.250 nan 0.000 0.523 84 E N 0.293 120.210 120.200 -0.471 0.000 2.868 84 E HA -0.233 4.118 4.350 0.002 0.000 0.278 84 E C -0.801 175.233 176.600 -0.943 0.000 1.009 84 E CA 0.380 56.131 56.400 -1.081 0.000 0.856 84 E CB -1.424 28.046 29.700 -0.384 0.000 1.428 84 E HN 0.396 nan 8.360 nan 0.000 0.423 85 Q N -0.248 119.191 119.800 -0.600 0.000 2.810 85 Q HA 0.255 4.596 4.340 0.002 0.000 0.236 85 Q C 0.450 176.282 176.000 -0.280 0.000 1.278 85 Q CA -0.287 55.290 55.803 -0.376 0.000 1.065 85 Q CB 0.078 28.601 28.738 -0.358 0.000 1.364 85 Q HN 0.271 nan 8.270 nan 0.000 0.570 86 F N 0.289 120.245 119.950 0.011 0.000 2.259 86 F HA -0.204 4.324 4.527 0.002 0.000 0.298 86 F C 2.554 178.372 175.800 0.030 0.000 1.088 86 F CA 0.640 58.666 58.000 0.044 0.000 1.358 86 F CB 0.270 39.294 39.000 0.041 0.000 1.040 86 F HN 0.495 nan 8.300 nan 0.000 0.505 87 Q N 1.206 121.092 119.800 0.143 0.000 2.016 87 Q HA -0.233 4.108 4.340 0.002 0.000 0.200 87 Q C 1.923 177.937 176.000 0.023 0.000 0.978 87 Q CA 1.919 57.762 55.803 0.067 0.000 0.833 87 Q CB -0.349 28.403 28.738 0.023 0.000 0.895 87 Q HN 0.397 nan 8.270 nan 0.000 0.427 88 Q N 0.560 120.315 119.800 -0.075 0.000 2.135 88 Q HA -0.086 4.255 4.340 0.002 0.000 0.204 88 Q C 2.081 178.119 176.000 0.064 0.000 0.981 88 Q CA 2.053 57.788 55.803 -0.113 0.000 0.856 88 Q CB -0.502 27.913 28.738 -0.538 0.000 0.902 88 Q HN 0.517 nan 8.270 nan 0.000 0.425 89 A N 0.813 123.695 122.820 0.103 0.000 1.877 89 A HA -0.093 4.228 4.320 0.002 0.000 0.216 89 A C 2.302 179.935 177.584 0.081 0.000 1.186 89 A CA 1.657 53.741 52.037 0.078 0.000 0.620 89 A CB -1.047 18.079 19.000 0.210 0.000 0.822 89 A HN 0.393 nan 8.150 nan 0.000 0.443 90 A N -0.004 122.951 122.820 0.225 0.000 1.902 90 A HA -0.176 4.145 4.320 0.002 0.000 0.217 90 A C 1.763 179.444 177.584 0.160 0.000 1.181 90 A CA 1.861 54.050 52.037 0.254 0.000 0.623 90 A CB -0.593 18.503 19.000 0.161 0.000 0.818 90 A HN 0.463 nan 8.150 nan 0.000 0.443 91 D N 0.127 120.584 120.400 0.095 0.000 2.123 91 D HA -0.124 4.518 4.640 0.002 0.000 0.196 91 D C 1.918 178.258 176.300 0.067 0.000 0.992 91 D CA 1.077 55.119 54.000 0.070 0.000 0.833 91 D CB -0.328 40.499 40.800 0.045 0.000 0.954 91 D HN 0.461 nan 8.370 nan 0.000 0.455 92 L N -0.360 120.881 121.223 0.030 0.000 2.093 92 L HA -0.165 4.176 4.340 0.002 0.000 0.208 92 L C 2.325 179.192 176.870 -0.006 0.000 1.085 92 L CA 0.751 55.579 54.840 -0.021 0.000 0.755 92 L CB -0.370 41.628 42.059 -0.101 0.000 0.904 92 L HN 0.041 nan 8.230 nan 0.000 0.435 93 Y N -0.074 120.281 120.300 0.092 0.000 2.333 93 Y HA -0.178 4.373 4.550 0.002 0.000 0.290 93 Y C 2.574 178.540 175.900 0.110 0.000 1.144 93 Y CA 0.821 58.979 58.100 0.097 0.000 1.228 93 Y CB -0.749 37.763 38.460 0.087 0.000 0.985 93 Y HN 0.125 nan 8.280 nan 0.000 0.542 94 A N -0.592 122.368 122.820 0.234 0.000 1.930 94 A HA -0.099 4.222 4.320 0.002 0.000 0.217 94 A C 2.380 180.076 177.584 0.187 0.000 1.175 94 A CA 1.725 53.877 52.037 0.191 0.000 0.627 94 A CB -1.060 18.015 19.000 0.125 0.000 0.815 94 A HN 0.221 nan 8.150 nan 0.000 0.443 95 V N -0.077 119.919 119.914 0.137 0.000 2.358 95 V HA -0.218 3.904 4.120 0.002 0.000 0.246 95 V C 3.023 179.188 176.094 0.118 0.000 1.047 95 V CA 1.852 64.216 62.300 0.107 0.000 1.035 95 V CB -1.264 30.607 31.823 0.079 0.000 0.658 95 V HN 0.586 nan 8.190 nan 0.000 0.452 96 A N -0.698 122.211 122.820 0.149 0.000 1.933 96 A HA -0.209 4.112 4.320 0.002 0.000 0.218 96 A C 2.139 179.813 177.584 0.150 0.000 1.175 96 A CA 1.840 53.964 52.037 0.145 0.000 0.628 96 A CB -0.687 18.429 19.000 0.192 0.000 0.814 96 A HN 0.539 nan 8.150 nan 0.000 0.444 97 F N 0.678 120.653 119.950 0.041 0.000 2.146 97 F HA -0.046 4.482 4.527 0.002 0.000 0.298 97 F C 2.559 178.332 175.800 -0.046 0.000 1.096 97 F CA 1.222 59.202 58.000 -0.033 0.000 1.275 97 F CB -0.137 38.831 39.000 -0.053 0.000 1.008 97 F HN 0.271 nan 8.300 nan 0.000 0.480 98 A N 0.343 123.131 122.820 -0.053 0.000 1.908 98 A HA -0.174 4.147 4.320 0.002 0.000 0.218 98 A C 1.957 179.449 177.584 -0.152 0.000 1.181 98 A CA 1.804 53.762 52.037 -0.131 0.000 0.627 98 A CB -1.014 17.982 19.000 -0.008 0.000 0.818 98 A HN 0.390 nan 8.150 nan 0.000 0.445 99 L N -0.374 120.808 121.223 -0.069 0.000 1.988 99 L HA -0.030 4.312 4.340 0.002 0.000 0.207 99 L C 2.711 179.511 176.870 -0.117 0.000 1.071 99 L CA 2.112 56.919 54.840 -0.055 0.000 0.744 99 L CB -1.445 40.625 42.059 0.019 0.000 0.893 99 L HN 0.387 nan 8.230 nan 0.000 0.433 100 G N -1.777 106.944 108.800 -0.132 0.000 2.744 100 G HA2 -0.212 3.749 3.960 0.002 0.000 0.211 100 G HA3 -0.212 3.749 3.960 0.002 0.000 0.211 100 G C 1.332 176.094 174.900 -0.231 0.000 1.143 100 G CA 0.276 45.298 45.100 -0.131 0.000 0.788 100 G HN 0.351 nan 8.290 nan 0.000 0.534 101 K N 0.649 120.814 120.400 -0.390 0.000 2.670 101 K HA -0.289 4.032 4.320 0.002 0.000 0.207 101 K C 1.334 177.561 176.600 -0.621 0.000 0.814 101 K CA 1.445 57.327 56.287 -0.676 0.000 0.610 101 K CB -0.115 32.077 32.500 -0.513 0.000 1.280 101 K HN 0.652 nan 8.250 nan 0.000 0.485 102 N N -1.416 117.062 118.700 -0.369 0.000 2.081 102 N HA -0.027 4.714 4.740 0.002 0.000 0.230 102 N C -0.928 174.587 175.510 0.008 0.000 1.351 102 N CA -0.329 52.636 53.050 -0.143 0.000 0.840 102 N CB 0.216 38.709 38.487 0.009 0.000 1.189 102 N HN 0.007 nan 8.380 nan 0.000 0.503 103 D N 0.633 121.014 120.400 -0.031 0.000 2.312 103 D HA 0.103 4.745 4.640 0.002 0.000 0.252 103 D C -0.103 176.263 176.300 0.109 0.000 1.150 103 D CA -0.202 53.859 54.000 0.101 0.000 0.870 103 D CB 0.541 41.396 40.800 0.092 0.000 1.153 103 D HN 0.137 nan 8.370 nan 0.000 0.457 104 Y N 1.727 122.167 120.300 0.234 0.000 2.466 104 Y HA 0.020 4.570 4.550 0.001 0.000 0.272 104 Y C 2.314 178.271 175.900 0.094 0.000 1.169 104 Y CA 0.017 58.220 58.100 0.173 0.000 1.285 104 Y CB 0.420 38.954 38.460 0.122 0.000 1.078 104 Y HN 0.367 nan 8.280 nan 0.000 0.523 105 T N 1.630 116.296 114.554 0.187 0.000 2.684 105 T HA -0.150 4.202 4.350 0.002 0.000 0.267 105 T C -0.442 174.340 174.700 0.136 0.000 1.036 105 T CA 1.629 63.818 62.100 0.147 0.000 1.148 105 T CB -1.196 67.788 68.868 0.193 0.000 0.863 105 T HN 0.256 nan 8.240 nan 0.000 0.436 106 P HA 0.015 nan 4.420 nan 0.000 0.219 106 P C 1.527 178.715 177.300 -0.187 0.000 1.146 106 P CA 0.717 63.838 63.100 0.035 0.000 0.808 106 P CB -0.216 31.669 31.700 0.309 0.000 0.779 107 V N -0.672 119.121 119.914 -0.202 0.000 2.407 107 V HA -0.174 3.947 4.120 0.002 0.000 0.245 107 V C 2.377 178.324 176.094 -0.245 0.000 1.041 107 V CA 1.365 63.476 62.300 -0.315 0.000 1.040 107 V CB -1.361 30.241 31.823 -0.368 0.000 0.671 107 V HN -0.025 nan 8.190 nan 0.000 0.455 108 F N 0.731 120.527 119.950 -0.257 0.000 2.095 108 F HA -0.246 4.284 4.527 0.004 0.000 0.298 108 F C 2.583 178.147 175.800 -0.394 0.000 1.104 108 F CA 2.133 59.975 58.000 -0.264 0.000 1.232 108 F CB -0.373 38.491 39.000 -0.227 0.000 0.987 108 F HN 0.230 nan 8.300 nan 0.000 0.475 109 H N -0.575 118.272 119.070 -0.372 0.000 2.462 109 H HA -0.056 4.501 4.556 0.001 0.000 0.292 109 H C 2.256 177.196 175.328 -0.646 0.000 1.049 109 H CA 1.631 57.310 56.048 -0.615 0.000 1.334 109 H CB -0.712 28.566 29.762 -0.807 0.000 1.404 109 H HN 0.303 nan 8.280 nan 0.000 0.544 110 T N -0.100 114.151 114.554 -0.504 0.000 2.720 110 T HA -0.132 4.219 4.350 0.002 0.000 0.268 110 T C 2.317 176.765 174.700 -0.420 0.000 1.037 110 T CA 1.274 63.200 62.100 -0.291 0.000 1.144 110 T CB -0.585 68.154 68.868 -0.216 0.000 0.864 110 T HN 0.553 nan 8.240 nan 0.000 0.444 111 G N 0.922 109.275 108.800 -0.745 0.000 2.440 111 G HA2 -0.251 3.710 3.960 0.002 0.000 0.218 111 G HA3 -0.251 3.710 3.960 0.002 0.000 0.218 111 G C 1.501 175.928 174.900 -0.789 0.000 1.154 111 G CA 0.691 45.048 45.100 -1.238 0.000 0.767 111 G HN 0.498 nan 8.290 nan 0.000 0.552 112 Q N -0.671 118.748 119.800 -0.635 0.000 2.119 112 Q HA -0.086 4.255 4.340 0.002 0.000 0.201 112 Q C 2.775 178.622 176.000 -0.255 0.000 0.972 112 Q CA 1.324 56.907 55.803 -0.367 0.000 0.847 112 Q CB -0.275 28.281 28.738 -0.305 0.000 0.903 112 Q HN 0.538 nan 8.270 nan 0.000 0.433 113 C N 0.665 119.852 119.300 -0.188 0.000 2.446 113 C HA -0.088 4.373 4.460 0.002 0.000 0.277 113 C C 2.583 177.455 174.990 -0.196 0.000 1.275 113 C CA 0.336 59.284 59.018 -0.116 0.000 1.727 113 C CB -0.627 27.206 27.740 0.154 0.000 2.010 113 C HN 0.509 nan 8.230 nan 0.000 0.486 114 Q N 0.317 120.007 119.800 -0.184 0.000 2.135 114 Q HA -0.132 4.210 4.340 0.002 0.000 0.204 114 Q C 2.198 178.109 176.000 -0.148 0.000 0.981 114 Q CA 1.215 56.924 55.803 -0.156 0.000 0.856 114 Q CB -0.669 27.949 28.738 -0.199 0.000 0.902 114 Q HN 0.503 nan 8.270 nan 0.000 0.425 115 L N 1.019 122.145 121.223 -0.162 0.000 2.017 115 L HA -0.163 4.178 4.340 0.002 0.000 0.208 115 L C 2.183 178.963 176.870 -0.150 0.000 1.073 115 L CA 1.761 56.544 54.840 -0.094 0.000 0.745 115 L CB -0.636 41.416 42.059 -0.012 0.000 0.894 115 L HN 0.151 nan 8.230 nan 0.000 0.432 116 R N -0.584 119.732 120.500 -0.307 0.000 2.237 116 R HA -0.000 4.341 4.340 0.002 0.000 0.219 116 R C 1.743 177.889 176.300 -0.257 0.000 1.080 116 R CA 0.563 56.409 56.100 -0.423 0.000 0.995 116 R CB -0.617 29.025 30.300 -1.097 0.000 0.875 116 R HN 0.375 nan 8.270 nan 0.000 0.462 117 L N 0.939 122.060 121.223 -0.170 0.000 2.629 117 L HA 0.110 4.452 4.340 0.002 0.000 0.230 117 L C -0.166 176.681 176.870 -0.038 0.000 1.151 117 L CA -0.158 54.650 54.840 -0.054 0.000 0.924 117 L CB -0.015 42.035 42.059 -0.015 0.000 1.137 117 L HN -0.077 nan 8.230 nan 0.000 0.457 118 K N -0.030 120.339 120.400 -0.051 0.000 3.167 118 K HA -0.177 4.144 4.320 0.002 0.000 0.272 118 K C 0.008 176.593 176.600 -0.026 0.000 1.137 118 K CA 0.944 57.214 56.287 -0.029 0.000 0.800 118 K CB -2.004 30.488 32.500 -0.013 0.000 1.253 118 K HN 0.342 nan 8.250 nan 0.000 0.497 119 A N -0.228 122.569 122.820 -0.039 0.000 3.105 119 A HA 0.466 4.787 4.320 0.002 0.000 0.336 119 A C -1.346 176.214 177.584 -0.039 0.000 1.042 119 A CA -0.788 51.228 52.037 -0.036 0.000 0.851 119 A CB 0.612 19.586 19.000 -0.043 0.000 1.068 119 A HN 0.010 nan 8.150 nan 0.000 0.477 120 P HA -0.133 nan 4.420 nan 0.000 0.221 120 P C 1.325 178.630 177.300 0.008 0.000 1.150 120 P CA 0.621 63.725 63.100 0.007 0.000 0.800 120 P CB 0.246 31.959 31.700 0.022 0.000 0.787 121 L N 0.330 121.550 121.223 -0.005 0.000 2.044 121 L HA -0.088 4.253 4.340 0.002 0.000 0.205 121 L C 2.453 179.305 176.870 -0.030 0.000 1.075 121 L CA 1.879 56.716 54.840 -0.006 0.000 0.747 121 L CB -1.561 40.494 42.059 -0.005 0.000 0.903 121 L HN 0.049 nan 8.230 nan 0.000 0.435 122 K N 0.319 120.688 120.400 -0.052 0.000 2.097 122 K HA -0.078 4.243 4.320 0.002 0.000 0.206 122 K C 2.129 178.633 176.600 -0.160 0.000 1.049 122 K CA 1.342 57.576 56.287 -0.088 0.000 0.933 122 K CB -0.594 31.854 32.500 -0.086 0.000 0.717 122 K HN 0.228 nan 8.250 nan 0.000 0.442 123 A N 2.385 125.105 122.820 -0.166 0.000 1.883 123 A HA -0.224 4.098 4.320 0.002 0.000 0.217 123 A C 2.295 179.724 177.584 -0.258 0.000 1.186 123 A CA 2.029 53.877 52.037 -0.315 0.000 0.624 123 A CB -0.477 18.437 19.000 -0.143 0.000 0.822 123 A HN 0.373 nan 8.150 nan 0.000 0.444 124 K N 0.362 120.770 120.400 0.012 0.000 2.063 124 K HA -0.246 4.075 4.320 0.002 0.000 0.208 124 K C 2.020 178.640 176.600 0.033 0.000 1.048 124 K CA 1.896 58.257 56.287 0.124 0.000 0.928 124 K CB -0.258 32.298 32.500 0.095 0.000 0.713 124 K HN 0.771 nan 8.250 nan 0.000 0.442 125 E N -0.075 120.101 120.200 -0.039 0.000 2.150 125 E HA -0.174 4.177 4.350 0.002 0.000 0.193 125 E C 2.075 178.623 176.600 -0.086 0.000 0.985 125 E CA 1.258 57.635 56.400 -0.039 0.000 0.814 125 E CB -0.530 29.154 29.700 -0.028 0.000 0.752 125 E HN 0.291 nan 8.360 nan 0.000 0.466 126 C N 0.736 119.902 119.300 -0.223 0.000 2.393 126 C HA -0.137 4.325 4.460 0.002 0.000 0.276 126 C C 2.452 177.311 174.990 -0.219 0.000 1.215 126 C CA 0.951 59.776 59.018 -0.323 0.000 1.743 126 C CB -1.288 26.086 27.740 -0.611 0.000 2.044 126 C HN 0.447 nan 8.230 nan 0.000 0.464 127 F N 0.855 120.763 119.950 -0.071 0.000 2.171 127 F HA -0.138 4.390 4.527 0.001 0.000 0.300 127 F C 2.483 178.281 175.800 -0.004 0.000 1.090 127 F CA 1.544 59.531 58.000 -0.023 0.000 1.293 127 F CB -0.576 38.416 39.000 -0.013 0.000 1.013 127 F HN 0.323 nan 8.300 nan 0.000 0.486 128 E N 0.391 120.683 120.200 0.152 0.000 2.077 128 E HA -0.238 4.113 4.350 0.002 0.000 0.193 128 E C 2.099 178.710 176.600 0.018 0.000 0.989 128 E CA 1.072 57.511 56.400 0.066 0.000 0.800 128 E CB -0.297 29.428 29.700 0.042 0.000 0.746 128 E HN 0.249 nan 8.360 nan 0.000 0.452 129 L N 0.265 121.508 121.223 0.034 0.000 2.079 129 L HA -0.191 4.151 4.340 0.002 0.000 0.210 129 L C 2.142 178.994 176.870 -0.030 0.000 1.081 129 L CA 1.143 56.024 54.840 0.068 0.000 0.752 129 L CB -0.131 41.995 42.059 0.111 0.000 0.896 129 L HN 0.007 nan 8.230 nan 0.000 0.433 130 V N -0.603 119.319 119.914 0.013 0.000 2.261 130 V HA -0.297 3.824 4.120 0.002 0.000 0.246 130 V C 2.359 178.391 176.094 -0.104 0.000 1.047 130 V CA 1.621 63.913 62.300 -0.013 0.000 1.015 130 V CB -0.591 31.339 31.823 0.179 0.000 0.642 130 V HN 0.302 nan 8.190 nan 0.000 0.446 131 I N -0.036 120.510 120.570 -0.039 0.000 2.286 131 I HA -0.249 3.922 4.170 0.002 0.000 0.248 131 I C 2.489 178.510 176.117 -0.160 0.000 1.115 131 I CA 1.609 62.870 61.300 -0.066 0.000 1.392 131 I CB -1.280 36.707 38.000 -0.023 0.000 1.065 131 I HN 0.472 nan 8.210 nan 0.000 0.418 132 Q N -0.493 119.159 119.800 -0.246 0.000 2.172 132 Q HA -0.161 4.181 4.340 0.002 0.000 0.200 132 Q C 1.817 177.414 176.000 -0.673 0.000 0.964 132 Q CA 1.247 56.776 55.803 -0.457 0.000 0.855 132 Q CB 0.228 28.626 28.738 -0.567 0.000 0.918 132 Q HN 0.580 nan 8.270 nan 0.000 0.444 133 H N -1.846 117.031 119.070 -0.321 0.000 2.926 133 H HA 0.177 4.734 4.556 0.001 0.000 0.249 133 H C 0.646 175.724 175.328 -0.418 0.000 0.963 133 H CA 0.339 56.136 56.048 -0.417 0.000 1.158 133 H CB 0.218 29.622 29.762 -0.597 0.000 1.445 133 H HN 0.068 nan 8.280 nan 0.000 0.452 134 S N 1.448 116.928 115.700 -0.367 0.000 2.566 134 S HA -0.024 4.447 4.470 0.002 0.000 0.280 134 S C 1.029 175.621 174.600 -0.013 0.000 1.343 134 S CA -0.173 57.976 58.200 -0.085 0.000 1.036 134 S CB 0.479 63.682 63.200 0.006 0.000 0.866 134 S HN 0.330 nan 8.310 nan 0.000 0.526 135 N N 1.643 120.373 118.700 0.049 0.000 2.187 135 N HA 0.132 4.873 4.740 0.002 0.000 0.212 135 N C -0.971 174.557 175.510 0.030 0.000 1.152 135 N CA -0.151 52.919 53.050 0.033 0.000 0.872 135 N CB 0.248 38.764 38.487 0.048 0.000 1.025 135 N HN 0.642 nan 8.380 nan 0.000 0.514 136 D N 0.937 121.357 120.400 0.035 0.000 2.295 136 D HA 0.051 4.692 4.640 0.002 0.000 0.248 136 D C 0.936 177.231 176.300 -0.009 0.000 1.154 136 D CA 0.001 54.012 54.000 0.019 0.000 0.857 136 D CB 1.769 42.586 40.800 0.028 0.000 1.117 136 D HN -0.117 nan 8.370 nan 0.000 0.468 137 E N 2.988 123.181 120.200 -0.011 0.000 2.051 137 E HA -0.072 4.279 4.350 0.002 0.000 0.189 137 E C 1.421 178.000 176.600 -0.036 0.000 0.979 137 E CA 1.126 57.514 56.400 -0.020 0.000 0.803 137 E CB 0.238 29.931 29.700 -0.012 0.000 0.761 137 E HN 0.341 nan 8.360 nan 0.000 0.451 138 K N 0.079 120.455 120.400 -0.040 0.000 2.280 138 K HA -0.115 4.207 4.320 0.002 0.000 0.202 138 K C 2.036 178.561 176.600 -0.125 0.000 1.047 138 K CA 0.498 56.748 56.287 -0.061 0.000 0.942 138 K CB -0.218 32.254 32.500 -0.047 0.000 0.739 138 K HN 0.172 nan 8.250 nan 0.000 0.457 139 L N 1.620 122.756 121.223 -0.145 0.000 2.068 139 L HA -0.071 4.270 4.340 0.002 0.000 0.204 139 L C 2.038 178.806 176.870 -0.171 0.000 1.076 139 L CA 1.684 56.362 54.840 -0.269 0.000 0.753 139 L CB -0.233 41.705 42.059 -0.202 0.000 0.910 139 L HN -0.051 nan 8.230 nan 0.000 0.439 140 K N -0.466 119.892 120.400 -0.071 0.000 2.103 140 K HA -0.180 4.141 4.320 0.002 0.000 0.207 140 K C 2.078 178.667 176.600 -0.018 0.000 1.048 140 K CA 1.844 58.117 56.287 -0.024 0.000 0.930 140 K CB -0.293 32.193 32.500 -0.024 0.000 0.716 140 K HN 0.344 nan 8.250 nan 0.000 0.444 141 I N 1.712 122.259 120.570 -0.038 0.000 2.179 141 I HA -0.325 3.846 4.170 0.002 0.000 0.242 141 I C 2.127 178.235 176.117 -0.015 0.000 1.088 141 I CA 1.440 62.722 61.300 -0.029 0.000 1.357 141 I CB -0.220 37.760 38.000 -0.034 0.000 1.051 141 I HN 0.208 nan 8.210 nan 0.000 0.409 142 K N 1.207 121.594 120.400 -0.022 0.000 2.155 142 K HA 0.018 4.339 4.320 0.002 0.000 0.203 142 K C 2.180 178.924 176.600 0.240 0.000 1.052 142 K CA 1.238 57.581 56.287 0.094 0.000 0.948 142 K CB -0.357 32.232 32.500 0.148 0.000 0.728 142 K HN 0.224 nan 8.250 nan 0.000 0.448 143 A N 2.134 125.071 122.820 0.196 0.000 1.877 143 A HA -0.253 4.068 4.320 0.002 0.000 0.216 143 A C 2.322 179.921 177.584 0.025 0.000 1.186 143 A CA 1.856 54.016 52.037 0.205 0.000 0.620 143 A CB -0.564 18.608 19.000 0.287 0.000 0.822 143 A HN 0.342 nan 8.150 nan 0.000 0.443 144 Q N 0.271 120.089 119.800 0.029 0.000 2.119 144 Q HA -0.093 4.248 4.340 0.002 0.000 0.201 144 Q C 2.144 178.123 176.000 -0.036 0.000 0.972 144 Q CA 2.130 57.932 55.803 -0.002 0.000 0.847 144 Q CB -0.446 28.288 28.738 -0.007 0.000 0.903 144 Q HN 0.573 nan 8.270 nan 0.000 0.433 145 S N -0.674 114.996 115.700 -0.050 0.000 2.368 145 S HA -0.142 4.330 4.470 0.002 0.000 0.225 145 S C 1.572 176.060 174.600 -0.187 0.000 1.030 145 S CA 1.291 59.420 58.200 -0.118 0.000 0.999 145 S CB -0.501 62.608 63.200 -0.152 0.000 0.844 145 S HN 0.492 nan 8.310 nan 0.000 0.459 146 Y N 1.423 121.529 120.300 -0.322 0.000 2.242 146 Y HA 0.024 4.575 4.550 0.002 0.000 0.291 146 Y C 2.122 177.824 175.900 -0.330 0.000 1.137 146 Y CA 0.784 58.602 58.100 -0.470 0.000 1.181 146 Y CB -0.300 37.420 38.460 -1.234 0.000 0.989 146 Y HN 0.149 nan 8.280 nan 0.000 0.527 147 L N -0.370 120.793 121.223 -0.100 0.000 2.046 147 L HA -0.245 4.096 4.340 0.002 0.000 0.208 147 L C 1.780 178.648 176.870 -0.003 0.000 1.077 147 L CA 1.267 56.109 54.840 0.003 0.000 0.747 147 L CB -0.406 41.673 42.059 0.033 0.000 0.896 147 L HN 0.209 nan 8.230 nan 0.000 0.432 148 D N 0.056 120.436 120.400 -0.032 0.000 2.178 148 D HA -0.148 4.494 4.640 0.002 0.000 0.201 148 D C 2.099 178.376 176.300 -0.038 0.000 0.980 148 D CA 1.408 55.389 54.000 -0.033 0.000 0.842 148 D CB 0.004 40.777 40.800 -0.045 0.000 0.948 148 D HN 0.338 nan 8.370 nan 0.000 0.472 149 A N 0.220 123.003 122.820 -0.061 0.000 2.123 149 A HA 0.078 4.400 4.320 0.002 0.000 0.214 149 A C 1.242 178.815 177.584 -0.020 0.000 1.152 149 A CA -0.016 51.984 52.037 -0.062 0.000 0.728 149 A CB -0.173 18.754 19.000 -0.121 0.000 0.814 149 A HN 0.136 nan 8.150 nan 0.000 0.464 150 I N 1.444 122.019 120.570 0.008 0.000 2.322 150 I HA 0.166 4.337 4.170 0.002 0.000 0.292 150 I C -0.076 176.056 176.117 0.026 0.000 1.060 150 I CA -0.027 61.296 61.300 0.038 0.000 1.309 150 I CB 0.711 38.763 38.000 0.086 0.000 1.415 150 I HN 0.443 nan 8.210 nan 0.000 0.492 151 Q N 0.000 119.811 119.800 0.018 0.000 2.315 151 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 151 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 151 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481