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 3ifu_1_A DATA FIRST_RESID 6 DATA SEQUENCE DRCTCTPNAR VFVAEGQVYC TRCLSARSLL PLNLQVPELG VLGLFYRPEE DATA SEQUENCE PLRWTLPRAF PTVECSPAGA CWLSAIFPIA RMTSGNLNFQ QRMVRVAAEI DATA SEQUENCE YRAGQLTPTV LKTLQVYERG CRWYPIVGPV PGVGVYANSL HVSDKPFPGA DATA SEQUENCE THVLTNLPLP QRPKPEDFCP FECAM 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.307 176.300 0.011 0.000 2.045 6 D CA 0.000 54.007 54.000 0.011 0.000 0.868 6 D CB 0.000 40.809 40.800 0.016 0.000 0.688 7 R N 0.968 121.474 120.500 0.011 0.000 3.055 7 R HA 0.737 5.110 4.340 0.055 0.000 0.231 7 R C -0.731 175.583 176.300 0.024 0.000 1.443 7 R CA -0.598 55.508 56.100 0.010 0.000 1.063 7 R CB 0.953 31.256 30.300 0.004 0.000 1.514 7 R HN 0.486 nan 8.270 nan 0.000 0.510 8 C N 0.274 119.590 119.300 0.027 0.000 2.593 8 C HA 0.504 4.997 4.460 0.055 0.000 0.409 8 C C 0.099 175.113 174.990 0.040 0.000 1.304 8 C CA 0.085 59.128 59.018 0.042 0.000 2.007 8 C CB -0.255 27.514 27.740 0.048 0.000 2.614 8 C HN 0.750 nan 8.230 nan 0.000 0.585 9 T N 5.074 119.653 114.554 0.041 0.000 3.415 9 T HA 0.238 4.620 4.350 0.055 0.000 0.282 9 T C 0.092 174.815 174.700 0.039 0.000 1.007 9 T CA -0.262 61.859 62.100 0.035 0.000 0.958 9 T CB -0.527 68.358 68.868 0.028 0.000 1.171 9 T HN 0.818 nan 8.240 nan 0.000 0.500 10 C N 2.807 122.136 119.300 0.049 0.000 2.345 10 C HA 0.646 5.138 4.460 0.055 0.000 0.369 10 C C 1.458 176.477 174.990 0.048 0.000 1.273 10 C CA -0.746 58.303 59.018 0.051 0.000 2.310 10 C CB 0.822 28.602 27.740 0.065 0.000 2.219 10 C HN 0.712 nan 8.230 nan 0.000 0.587 11 T N 0.887 115.467 114.554 0.044 0.000 2.928 11 T HA 0.085 4.468 4.350 0.055 0.000 0.305 11 T C -1.222 173.508 174.700 0.051 0.000 1.035 11 T CA -0.585 61.536 62.100 0.036 0.000 1.145 11 T CB 0.331 69.215 68.868 0.028 0.000 0.963 11 T HN 0.670 nan 8.240 nan 0.000 0.545 12 P HA -0.126 nan 4.420 nan 0.000 0.234 12 P C 0.823 178.151 177.300 0.048 0.000 1.162 12 P CA 0.750 63.879 63.100 0.047 0.000 0.759 12 P CB -0.010 31.694 31.700 0.007 0.000 0.813 13 N N -0.236 118.486 118.700 0.035 0.000 2.322 13 N HA 0.051 4.824 4.740 0.055 0.000 0.194 13 N C 0.258 175.914 175.510 0.244 0.000 1.126 13 N CA -0.222 52.847 53.050 0.032 0.000 0.845 13 N CB -0.213 38.264 38.487 -0.016 0.000 0.976 13 N HN -0.073 nan 8.380 nan 0.000 0.475 14 A N 1.567 124.516 122.820 0.215 0.000 2.404 14 A HA 0.286 4.639 4.320 0.055 0.000 0.273 14 A C 0.472 178.186 177.584 0.216 0.000 1.144 14 A CA -0.573 51.570 52.037 0.177 0.000 0.806 14 A CB 0.219 19.291 19.000 0.121 0.000 1.080 14 A HN 0.283 nan 8.150 nan 0.000 0.509 15 R N 1.030 121.542 120.500 0.021 0.000 2.817 15 R HA 0.261 4.634 4.340 0.055 0.000 0.264 15 R C -0.420 175.848 176.300 -0.054 0.000 1.009 15 R CA 0.149 56.054 56.100 -0.325 0.000 1.133 15 R CB 0.272 30.089 30.300 -0.805 0.000 1.013 15 R HN 0.464 nan 8.270 nan 0.000 0.453 16 V N 2.592 122.518 119.914 0.021 0.000 2.960 16 V HA 0.581 4.734 4.120 0.055 0.000 0.315 16 V C -0.696 175.568 176.094 0.283 0.000 1.087 16 V CA -0.618 61.748 62.300 0.111 0.000 0.982 16 V CB 1.702 33.551 31.823 0.043 0.000 1.039 16 V HN 0.685 nan 8.190 nan 0.000 0.437 17 F N 1.468 121.492 119.950 0.124 0.000 2.629 17 F HA 0.927 5.478 4.527 0.039 0.000 0.316 17 F C -1.129 174.719 175.800 0.081 0.000 1.081 17 F CA -1.259 56.824 58.000 0.139 0.000 0.954 17 F CB 1.685 40.810 39.000 0.209 0.000 1.337 17 F HN 0.158 nan 8.300 nan 0.000 0.474 18 V N 1.898 121.986 119.914 0.290 0.000 2.448 18 V HA 0.835 4.988 4.120 0.055 0.000 0.295 18 V C -0.386 175.895 176.094 0.311 0.000 1.025 18 V CA -0.633 61.748 62.300 0.134 0.000 0.859 18 V CB 0.948 32.757 31.823 -0.023 0.000 0.988 18 V HN 1.178 nan 8.190 nan 0.000 0.431 19 A N 3.293 126.302 122.820 0.316 0.000 2.330 19 A HA 0.776 5.129 4.320 0.055 0.000 0.313 19 A C 0.266 177.969 177.584 0.197 0.000 1.124 19 A CA -0.306 51.901 52.037 0.283 0.000 0.774 19 A CB 0.735 19.848 19.000 0.188 0.000 1.198 19 A HN 0.964 nan 8.150 nan 0.000 0.465 20 E N 0.627 120.912 120.200 0.142 0.000 3.360 20 E HA -0.355 4.028 4.350 0.055 0.000 0.397 20 E C 1.359 177.986 176.600 0.045 0.000 1.549 20 E CA 1.766 58.219 56.400 0.088 0.000 1.539 20 E CB -1.164 28.587 29.700 0.084 0.000 1.621 20 E HN 0.971 nan 8.360 nan 0.000 0.465 21 G N 0.540 109.349 108.800 0.016 0.000 2.408 21 G HA2 -0.123 3.869 3.960 0.055 0.000 0.213 21 G HA3 -0.123 3.869 3.960 0.055 0.000 0.213 21 G C 0.502 175.342 174.900 -0.099 0.000 1.177 21 G CA 0.225 45.304 45.100 -0.034 0.000 0.802 21 G HN 0.127 nan 8.290 nan 0.000 0.533 22 Q N 0.297 120.009 119.800 -0.147 0.000 2.333 22 Q HA 0.180 4.553 4.340 0.055 0.000 0.299 22 Q C -0.254 175.465 176.000 -0.468 0.000 1.067 22 Q CA 0.144 55.713 55.803 -0.389 0.000 0.943 22 Q CB 1.579 29.869 28.738 -0.746 0.000 1.233 22 Q HN 0.078 nan 8.270 nan 0.000 0.401 23 V N 4.648 124.190 119.914 -0.621 0.000 2.407 23 V HA 0.283 4.436 4.120 0.055 0.000 0.278 23 V C -0.658 174.995 176.094 -0.734 0.000 1.037 23 V CA -0.361 61.539 62.300 -0.666 0.000 0.900 23 V CB 0.316 31.514 31.823 -1.042 0.000 0.983 23 V HN 0.565 nan 8.190 nan 0.000 0.459 24 Y N 2.469 122.313 120.300 -0.759 0.000 2.562 24 Y HA 0.527 5.100 4.550 0.038 0.000 0.343 24 Y C 0.429 175.896 175.900 -0.722 0.000 1.025 24 Y CA -0.595 57.008 58.100 -0.829 0.000 1.082 24 Y CB 1.575 39.267 38.460 -1.280 0.000 1.264 24 Y HN 0.668 nan 8.280 nan 0.000 0.478 25 C N 1.325 120.544 119.300 -0.135 0.000 2.452 25 C HA 0.232 4.725 4.460 0.055 0.000 0.379 25 C C 1.580 176.707 174.990 0.229 0.000 1.275 25 C CA 0.054 59.091 59.018 0.032 0.000 2.056 25 C CB -0.136 27.653 27.740 0.082 0.000 2.506 25 C HN 1.014 nan 8.230 nan 0.000 0.560 26 T N 3.941 118.665 114.554 0.285 0.000 2.915 26 T HA -0.072 4.311 4.350 0.055 0.000 0.269 26 T C 2.105 176.939 174.700 0.223 0.000 1.071 26 T CA 1.372 63.691 62.100 0.364 0.000 1.132 26 T CB -0.132 68.849 68.868 0.188 0.000 0.878 26 T HN 0.723 nan 8.240 nan 0.000 0.479 27 R N 0.359 120.955 120.500 0.161 0.000 2.055 27 R HA 0.006 4.379 4.340 0.055 0.000 0.226 27 R C 2.678 179.059 176.300 0.136 0.000 1.135 27 R CA 1.642 57.813 56.100 0.119 0.000 0.959 27 R CB -0.446 29.907 30.300 0.089 0.000 0.854 27 R HN 0.538 nan 8.270 nan 0.000 0.431 28 C N -1.248 118.140 119.300 0.146 0.000 3.038 28 C HA 0.450 4.943 4.460 0.055 0.000 0.279 28 C C 1.143 176.236 174.990 0.173 0.000 1.276 28 C CA -0.631 58.470 59.018 0.138 0.000 1.697 28 C CB -0.653 27.148 27.740 0.103 0.000 2.032 28 C HN 0.568 nan 8.230 nan 0.000 0.636 29 L N 1.153 122.520 121.223 0.241 0.000 4.232 29 L HA -0.178 4.195 4.340 0.055 0.000 0.415 29 L C 0.261 177.271 176.870 0.234 0.000 1.168 29 L CA 0.594 55.602 54.840 0.279 0.000 0.966 29 L CB -2.748 39.461 42.059 0.249 0.000 2.052 29 L HN 0.534 nan 8.230 nan 0.000 0.887 30 S N -0.414 115.405 115.700 0.198 0.000 2.608 30 S HA 0.762 5.264 4.470 0.055 0.000 0.291 30 S C 0.681 175.356 174.600 0.125 0.000 1.146 30 S CA -0.185 58.118 58.200 0.171 0.000 1.043 30 S CB 1.835 65.092 63.200 0.096 0.000 1.037 30 S HN 0.405 nan 8.310 nan 0.000 0.520 31 A N 2.790 125.618 122.820 0.015 0.000 2.561 31 A HA 0.216 4.568 4.320 0.055 0.000 0.234 31 A C 0.357 177.856 177.584 -0.141 0.000 1.055 31 A CA 0.299 52.179 52.037 -0.261 0.000 0.756 31 A CB 0.058 18.895 19.000 -0.271 0.000 0.986 31 A HN 0.627 nan 8.150 nan 0.000 0.505 32 R N 2.101 122.492 120.500 -0.181 0.000 2.294 32 R HA 0.400 4.773 4.340 0.055 0.000 0.319 32 R C -0.132 176.247 176.300 0.132 0.000 0.984 32 R CA -0.107 55.988 56.100 -0.008 0.000 0.861 32 R CB 1.528 31.831 30.300 0.006 0.000 1.104 32 R HN 0.829 nan 8.270 nan 0.000 0.451 33 S N 2.229 118.003 115.700 0.124 0.000 2.634 33 S HA 0.347 4.850 4.470 0.055 0.000 0.261 33 S C 0.527 175.174 174.600 0.079 0.000 1.271 33 S CA -0.598 57.665 58.200 0.105 0.000 0.985 33 S CB 0.638 63.852 63.200 0.024 0.000 0.968 33 S HN 0.373 nan 8.310 nan 0.000 0.568 34 L N 1.815 122.964 121.223 -0.123 0.000 2.426 34 L HA 0.185 4.557 4.340 0.055 0.000 0.271 34 L C -0.156 176.559 176.870 -0.259 0.000 1.169 34 L CA -0.516 54.065 54.840 -0.432 0.000 0.836 34 L CB 0.183 42.028 42.059 -0.356 0.000 1.112 34 L HN 0.405 nan 8.230 nan 0.000 0.465 35 L N 6.204 127.247 121.223 -0.301 0.000 2.426 35 L HA 0.199 4.571 4.340 0.055 0.000 0.271 35 L C -1.443 175.347 176.870 -0.133 0.000 1.169 35 L CA -1.134 53.616 54.840 -0.150 0.000 0.836 35 L CB 0.509 42.498 42.059 -0.117 0.000 1.112 35 L HN 0.361 nan 8.230 nan 0.000 0.465 36 P HA -0.169 nan 4.420 nan 0.000 0.229 36 P C 0.904 178.161 177.300 -0.071 0.000 1.147 36 P CA 0.720 63.778 63.100 -0.071 0.000 0.766 36 P CB 0.009 31.679 31.700 -0.050 0.000 0.775 37 L N -2.829 118.343 121.223 -0.085 0.000 4.977 37 L HA -0.332 4.041 4.340 0.055 0.000 0.398 37 L C 1.000 177.836 176.870 -0.057 0.000 0.818 37 L CA 2.277 57.072 54.840 -0.075 0.000 2.090 37 L CB -1.986 40.032 42.059 -0.069 0.000 1.320 37 L HN 0.088 nan 8.230 nan 0.000 0.615 38 N N -0.395 118.274 118.700 -0.051 0.000 2.376 38 N HA 0.151 4.924 4.740 0.055 0.000 0.177 38 N C 1.581 177.064 175.510 -0.044 0.000 1.024 38 N CA 1.619 54.644 53.050 -0.042 0.000 0.893 38 N CB 0.062 38.527 38.487 -0.036 0.000 0.980 38 N HN 0.546 nan 8.380 nan 0.000 0.439 39 L N 0.720 121.913 121.223 -0.050 0.000 2.408 39 L HA 0.130 4.502 4.340 0.055 0.000 0.215 39 L C 0.660 177.494 176.870 -0.059 0.000 1.081 39 L CA 0.059 54.867 54.840 -0.053 0.000 0.840 39 L CB -0.022 42.008 42.059 -0.049 0.000 1.002 39 L HN -0.036 nan 8.230 nan 0.000 0.468 40 Q N 0.883 120.645 119.800 -0.063 0.000 2.342 40 Q HA -0.036 4.336 4.340 0.055 0.000 0.330 40 Q C -0.495 175.475 176.000 -0.049 0.000 1.117 40 Q CA 0.219 55.985 55.803 -0.062 0.000 1.010 40 Q CB 0.925 29.618 28.738 -0.075 0.000 1.204 40 Q HN 0.026 nan 8.270 nan 0.000 0.400 41 V N 5.825 125.717 119.914 -0.037 0.000 2.239 41 V HA 0.080 4.232 4.120 0.055 0.000 0.267 41 V C -1.734 174.357 176.094 -0.006 0.000 1.056 41 V CA -1.236 61.046 62.300 -0.031 0.000 0.830 41 V CB 0.847 32.642 31.823 -0.046 0.000 1.090 41 V HN 0.698 nan 8.190 nan 0.000 0.459 42 P HA -0.215 nan 4.420 nan 0.000 0.218 42 P C 1.177 178.487 177.300 0.016 0.000 1.152 42 P CA 1.330 64.428 63.100 -0.004 0.000 0.857 42 P CB 0.311 32.005 31.700 -0.011 0.000 0.787 43 E N -1.247 118.965 120.200 0.020 0.000 2.472 43 E HA -0.035 4.347 4.350 0.055 0.000 0.200 43 E C 0.888 177.538 176.600 0.083 0.000 1.046 43 E CA 0.576 57.002 56.400 0.042 0.000 0.871 43 E CB -0.559 29.156 29.700 0.026 0.000 0.806 43 E HN 0.311 nan 8.360 nan 0.000 0.533 44 L N 0.104 121.380 121.223 0.089 0.000 3.108 44 L HA 0.325 4.698 4.340 0.055 0.000 0.251 44 L C 1.159 178.114 176.870 0.143 0.000 1.315 44 L CA -0.533 54.403 54.840 0.160 0.000 1.048 44 L CB -0.374 41.794 42.059 0.181 0.000 1.432 44 L HN 0.214 nan 8.230 nan 0.000 0.543 45 G N 0.706 109.561 108.800 0.091 0.000 2.672 45 G HA2 -0.387 3.606 3.960 0.055 0.000 0.356 45 G HA3 -0.387 3.606 3.960 0.055 0.000 0.356 45 G C 1.061 175.990 174.900 0.048 0.000 1.312 45 G CA 0.781 45.910 45.100 0.048 0.000 0.980 45 G HN 0.062 nan 8.290 nan 0.000 0.540 46 V N 0.242 120.179 119.914 0.038 0.000 2.407 46 V HA -0.138 4.014 4.120 0.055 0.000 0.248 46 V C 2.838 179.047 176.094 0.191 0.000 1.055 46 V CA 2.388 64.734 62.300 0.077 0.000 1.049 46 V CB -0.705 31.135 31.823 0.028 0.000 0.662 46 V HN 0.592 nan 8.190 nan 0.000 0.455 47 L N 1.738 123.059 121.223 0.163 0.000 2.046 47 L HA -0.043 4.330 4.340 0.055 0.000 0.208 47 L C 2.324 179.391 176.870 0.328 0.000 1.077 47 L CA 2.372 57.362 54.840 0.250 0.000 0.747 47 L CB -1.319 40.882 42.059 0.237 0.000 0.896 47 L HN 0.285 nan 8.230 nan 0.000 0.432 48 G N -0.701 108.231 108.800 0.219 0.000 2.535 48 G HA2 -0.180 3.813 3.960 0.055 0.000 0.218 48 G HA3 -0.180 3.813 3.960 0.055 0.000 0.218 48 G C 1.425 176.366 174.900 0.069 0.000 1.122 48 G CA 0.797 45.980 45.100 0.138 0.000 0.769 48 G HN 0.482 nan 8.290 nan 0.000 0.549 49 L N -1.453 119.806 121.223 0.059 0.000 2.552 49 L HA 0.260 4.633 4.340 0.055 0.000 0.227 49 L C 1.624 178.220 176.870 -0.455 0.000 1.146 49 L CA 0.399 55.109 54.840 -0.216 0.000 0.858 49 L CB -0.131 41.742 42.059 -0.309 0.000 0.969 49 L HN 0.191 nan 8.230 nan 0.000 0.451 50 F N -3.003 116.982 119.950 0.057 0.000 2.767 50 F HA 0.170 4.734 4.527 0.062 0.000 0.329 50 F C 0.440 176.332 175.800 0.153 0.000 0.912 50 F CA -0.748 57.295 58.000 0.071 0.000 1.115 50 F CB 0.328 39.359 39.000 0.052 0.000 0.936 50 F HN -0.221 nan 8.300 nan 0.000 0.624 51 Y N 2.394 122.843 120.300 0.249 0.000 2.335 51 Y HA 0.611 5.195 4.550 0.057 0.000 0.338 51 Y C -0.246 175.727 175.900 0.122 0.000 0.977 51 Y CA -1.568 56.644 58.100 0.187 0.000 1.114 51 Y CB 0.883 39.497 38.460 0.257 0.000 1.182 51 Y HN -0.070 nan 8.280 nan 0.000 0.463 52 R N 9.149 129.389 120.500 -0.434 0.000 2.358 52 R HA 0.400 4.773 4.340 0.055 0.000 0.309 52 R C -2.774 173.120 176.300 -0.676 0.000 1.026 52 R CA -2.255 53.579 56.100 -0.444 0.000 0.909 52 R CB 0.977 31.161 30.300 -0.193 0.000 1.153 52 R HN 0.486 nan 8.270 nan 0.000 0.515 53 P HA -0.060 nan 4.420 nan 0.000 0.273 53 P C -0.148 177.014 177.300 -0.230 0.000 1.258 53 P CA 0.025 62.808 63.100 -0.528 0.000 0.802 53 P CB 0.884 32.407 31.700 -0.295 0.000 1.040 54 E N -0.255 119.880 120.200 -0.109 0.000 2.190 54 E HA -0.003 4.380 4.350 0.055 0.000 0.191 54 E C 0.804 177.369 176.600 -0.059 0.000 0.978 54 E CA 1.081 57.442 56.400 -0.065 0.000 0.839 54 E CB 0.497 30.182 29.700 -0.025 0.000 0.787 54 E HN 0.536 nan 8.360 nan 0.000 0.473 55 E N -0.753 119.412 120.200 -0.059 0.000 2.780 55 E HA 0.294 4.677 4.350 0.055 0.000 0.152 55 E C -2.191 174.369 176.600 -0.066 0.000 0.820 55 E CA -1.262 55.108 56.400 -0.051 0.000 0.902 55 E CB -0.163 29.517 29.700 -0.033 0.000 2.035 55 E HN -0.126 nan 8.360 nan 0.000 0.384 56 P HA -0.033 nan 4.420 nan 0.000 0.282 56 P C 0.126 177.356 177.300 -0.116 0.000 1.273 56 P CA 0.082 63.139 63.100 -0.072 0.000 0.809 56 P CB 0.377 32.045 31.700 -0.053 0.000 1.246 57 L N -1.184 119.950 121.223 -0.148 0.000 2.435 57 L HA 0.270 4.642 4.340 0.055 0.000 0.195 57 L C 1.677 178.313 176.870 -0.391 0.000 1.072 57 L CA 1.443 56.111 54.840 -0.288 0.000 0.833 57 L CB -0.990 40.922 42.059 -0.245 0.000 1.081 57 L HN 0.589 nan 8.230 nan 0.000 0.485 58 R N -1.883 118.499 120.500 -0.195 0.000 3.426 58 R HA -0.174 4.198 4.340 0.055 0.000 0.478 58 R C -0.807 175.535 176.300 0.071 0.000 0.673 58 R CA 1.122 57.174 56.100 -0.080 0.000 1.455 58 R CB -2.354 27.904 30.300 -0.070 0.000 2.122 58 R HN 0.489 nan 8.270 nan 0.000 0.418 59 W N -1.119 120.218 121.300 0.061 0.000 3.298 59 W HA 0.667 5.359 4.660 0.054 0.000 0.302 59 W C -1.643 174.923 176.519 0.077 0.000 1.255 59 W CA -0.500 56.880 57.345 0.059 0.000 1.196 59 W CB 0.921 30.411 29.460 0.050 0.000 1.364 59 W HN -0.042 nan 8.180 nan 0.000 0.566 60 T N 1.719 116.600 114.554 0.545 0.000 2.940 60 T HA 0.659 5.042 4.350 0.055 0.000 0.288 60 T C -1.516 173.454 174.700 0.449 0.000 1.045 60 T CA -0.594 61.755 62.100 0.415 0.000 1.018 60 T CB 1.826 70.815 68.868 0.202 0.000 1.151 60 T HN 0.398 nan 8.240 nan 0.000 0.529 61 L N 3.933 125.354 121.223 0.331 0.000 2.372 61 L HA 0.574 4.946 4.340 0.055 0.000 0.273 61 L C -2.704 174.242 176.870 0.127 0.000 0.989 61 L CA -2.029 52.952 54.840 0.234 0.000 0.841 61 L CB 1.679 43.906 42.059 0.279 0.000 1.225 61 L HN 0.352 nan 8.230 nan 0.000 0.414 62 P HA 0.227 nan 4.420 nan 0.000 0.276 62 P C -0.757 176.556 177.300 0.021 0.000 1.253 62 P CA -0.365 62.765 63.100 0.051 0.000 0.766 62 P CB 0.436 32.165 31.700 0.048 0.000 0.845 63 R N 2.735 123.236 120.500 0.001 0.000 2.570 63 R HA 0.492 4.865 4.340 0.055 0.000 0.277 63 R C 0.166 176.418 176.300 -0.080 0.000 1.039 63 R CA 0.581 56.652 56.100 -0.048 0.000 1.065 63 R CB -0.066 30.197 30.300 -0.062 0.000 0.964 63 R HN 0.609 nan 8.270 nan 0.000 0.428 64 A N 3.371 126.102 122.820 -0.148 0.000 2.483 64 A HA 0.599 4.952 4.320 0.055 0.000 0.306 64 A C -1.651 175.748 177.584 -0.308 0.000 1.137 64 A CA -0.718 51.222 52.037 -0.161 0.000 0.626 64 A CB 0.657 19.659 19.000 0.004 0.000 1.352 64 A HN 0.446 nan 8.150 nan 0.000 0.508 65 F N 0.414 120.350 119.950 -0.024 0.000 2.422 65 F HA 0.576 5.134 4.527 0.052 0.000 0.333 65 F C -2.135 173.633 175.800 -0.053 0.000 1.095 65 F CA -1.814 56.167 58.000 -0.032 0.000 1.038 65 F CB 1.364 40.348 39.000 -0.027 0.000 1.156 65 F HN 0.160 nan 8.300 nan 0.000 0.483 66 P HA 0.161 nan 4.420 nan 0.000 0.271 66 P C -0.455 176.840 177.300 -0.007 0.000 1.226 66 P CA -0.064 63.037 63.100 0.002 0.000 0.765 66 P CB 0.693 32.380 31.700 -0.022 0.000 0.835 67 T N 1.323 115.831 114.554 -0.077 0.000 2.874 67 T HA 0.085 4.467 4.350 0.055 0.000 0.281 67 T C 1.696 176.324 174.700 -0.120 0.000 0.994 67 T CA -0.503 61.541 62.100 -0.093 0.000 1.015 67 T CB 0.704 69.487 68.868 -0.142 0.000 1.028 67 T HN 0.259 nan 8.240 nan 0.000 0.523 68 V N 0.037 119.908 119.914 -0.072 0.000 2.944 68 V HA -0.150 4.003 4.120 0.055 0.000 0.265 68 V C 1.533 177.581 176.094 -0.077 0.000 1.125 68 V CA 2.063 64.341 62.300 -0.038 0.000 1.145 68 V CB -1.186 30.649 31.823 0.020 0.000 0.725 68 V HN 1.024 nan 8.190 nan 0.000 0.510 69 E N -1.378 118.689 120.200 -0.221 0.000 2.508 69 E HA 0.174 4.557 4.350 0.055 0.000 0.217 69 E C 0.747 176.856 176.600 -0.819 0.000 0.896 69 E CA 0.258 56.352 56.400 -0.509 0.000 1.118 69 E CB 0.479 30.101 29.700 -0.131 0.000 1.133 69 E HN 0.450 nan 8.360 nan 0.000 0.526 70 C N 1.578 120.499 119.300 -0.631 0.000 2.294 70 C HA 0.704 5.197 4.460 0.055 0.000 0.319 70 C C -0.773 174.029 174.990 -0.313 0.000 1.164 70 C CA -0.186 58.501 59.018 -0.551 0.000 1.497 70 C CB -0.078 27.303 27.740 -0.599 0.000 2.061 70 C HN 0.312 nan 8.230 nan 0.000 0.438 71 S N 6.555 122.088 115.700 -0.277 0.000 2.614 71 S HA 0.619 5.122 4.470 0.055 0.000 0.275 71 S C -2.984 171.505 174.600 -0.186 0.000 1.161 71 S CA -0.571 57.512 58.200 -0.195 0.000 0.969 71 S CB 1.623 64.729 63.200 -0.157 0.000 1.059 71 S HN 0.645 nan 8.310 nan 0.000 0.482 72 P HA 0.203 nan 4.420 nan 0.000 0.265 72 P C -0.845 176.345 177.300 -0.185 0.000 1.193 72 P CA -0.102 62.888 63.100 -0.185 0.000 0.765 72 P CB 0.360 31.928 31.700 -0.219 0.000 0.823 73 A N 3.470 126.211 122.820 -0.131 0.000 2.561 73 A HA 0.373 4.726 4.320 0.055 0.000 0.251 73 A C 1.632 179.156 177.584 -0.100 0.000 1.062 73 A CA 0.974 52.948 52.037 -0.105 0.000 0.761 73 A CB -1.475 17.491 19.000 -0.058 0.000 0.986 73 A HN 0.874 nan 8.150 nan 0.000 0.510 74 G N 1.447 110.196 108.800 -0.085 0.000 2.317 74 G HA2 0.141 4.134 3.960 0.055 0.000 0.227 74 G HA3 0.141 4.134 3.960 0.055 0.000 0.227 74 G C 0.565 175.398 174.900 -0.111 0.000 1.042 74 G CA 0.496 45.561 45.100 -0.058 0.000 0.623 74 G HN 2.403 nan 8.290 nan 0.000 0.509 75 A N -0.137 122.510 122.820 -0.288 0.000 3.410 75 A HA 0.585 4.938 4.320 0.055 0.000 0.276 75 A C 1.451 178.505 177.584 -0.882 0.000 0.995 75 A CA 1.071 52.682 52.037 -0.710 0.000 0.934 75 A CB -0.795 17.645 19.000 -0.933 0.000 1.191 75 A HN 1.730 nan 8.150 nan 0.000 0.511 76 C N -0.991 118.050 119.300 -0.430 0.000 2.430 76 C HA -0.065 4.427 4.460 0.055 0.000 0.288 76 C C 2.097 176.952 174.990 -0.224 0.000 1.448 76 C CA 0.607 59.452 59.018 -0.287 0.000 1.784 76 C CB -1.930 25.723 27.740 -0.144 0.000 1.776 76 C HN 0.896 nan 8.230 nan 0.000 0.547 77 W N 0.816 122.062 121.300 -0.090 0.000 2.525 77 W HA 0.097 4.791 4.660 0.057 0.000 0.259 77 W C 1.651 178.167 176.519 -0.005 0.000 1.253 77 W CA -0.177 57.130 57.345 -0.064 0.000 1.262 77 W CB -1.173 28.218 29.460 -0.116 0.000 1.122 77 W HN 0.312 nan 8.180 nan 0.000 0.607 78 L N 1.555 122.502 121.223 -0.461 0.000 2.265 78 L HA -0.181 4.191 4.340 0.055 0.000 0.215 78 L C 2.868 179.772 176.870 0.057 0.000 1.117 78 L CA 1.687 56.374 54.840 -0.254 0.000 0.782 78 L CB -0.557 41.184 42.059 -0.531 0.000 0.914 78 L HN 0.021 nan 8.230 nan 0.000 0.441 79 S N -0.726 114.992 115.700 0.030 0.000 2.501 79 S HA 0.076 4.579 4.470 0.055 0.000 0.220 79 S C 1.789 176.518 174.600 0.214 0.000 0.997 79 S CA 0.678 58.956 58.200 0.131 0.000 0.919 79 S CB 0.213 63.451 63.200 0.064 0.000 0.778 79 S HN 0.397 nan 8.310 nan 0.000 0.523 80 A N 0.836 123.789 122.820 0.221 0.000 2.195 80 A HA 0.365 4.718 4.320 0.055 0.000 0.210 80 A C 1.762 179.462 177.584 0.195 0.000 1.165 80 A CA -0.040 52.132 52.037 0.226 0.000 0.806 80 A CB -0.389 18.756 19.000 0.242 0.000 0.847 80 A HN 0.574 nan 8.150 nan 0.000 0.482 81 I N -1.320 119.388 120.570 0.230 0.000 2.127 81 I HA -0.280 3.922 4.170 0.055 0.000 0.241 81 I C 2.343 178.466 176.117 0.010 0.000 1.075 81 I CA 1.915 63.312 61.300 0.162 0.000 1.334 81 I CB -0.490 37.667 38.000 0.261 0.000 1.040 81 I HN 0.457 nan 8.210 nan 0.000 0.405 82 F N 2.488 122.338 119.950 -0.166 0.000 2.075 82 F HA -0.085 4.467 4.527 0.041 0.000 0.297 82 F C -0.565 175.203 175.800 -0.053 0.000 1.113 82 F CA 1.525 59.365 58.000 -0.268 0.000 1.218 82 F CB -1.744 37.057 39.000 -0.333 0.000 0.984 82 F HN -0.036 nan 8.300 nan 0.000 0.472 83 P HA -0.182 nan 4.420 nan 0.000 0.215 83 P C 2.046 179.232 177.300 -0.189 0.000 1.153 83 P CA 2.042 65.045 63.100 -0.162 0.000 0.853 83 P CB -0.112 31.620 31.700 0.053 0.000 0.788 84 I N -0.940 119.566 120.570 -0.107 0.000 2.226 84 I HA -0.237 3.966 4.170 0.055 0.000 0.245 84 I C 2.289 178.321 176.117 -0.142 0.000 1.100 84 I CA 1.423 62.665 61.300 -0.096 0.000 1.374 84 I CB -0.703 37.284 38.000 -0.022 0.000 1.057 84 I HN -0.082 nan 8.210 nan 0.000 0.413 85 A N 0.604 123.306 122.820 -0.197 0.000 1.898 85 A HA -0.216 4.137 4.320 0.055 0.000 0.216 85 A C 2.343 179.833 177.584 -0.156 0.000 1.181 85 A CA 1.619 53.517 52.037 -0.230 0.000 0.620 85 A CB -0.471 18.314 19.000 -0.358 0.000 0.819 85 A HN 0.251 nan 8.150 nan 0.000 0.442 86 R N -0.289 120.064 120.500 -0.245 0.000 2.075 86 R HA 0.028 4.401 4.340 0.055 0.000 0.232 86 R C 2.017 178.238 176.300 -0.131 0.000 1.126 86 R CA 1.959 57.948 56.100 -0.186 0.000 0.963 86 R CB -0.452 29.512 30.300 -0.559 0.000 0.858 86 R HN 0.561 nan 8.270 nan 0.000 0.435 87 M N -1.095 118.409 119.600 -0.160 0.000 2.557 87 M HA -0.004 4.508 4.480 0.055 0.000 0.259 87 M C 0.744 176.986 176.300 -0.097 0.000 1.086 87 M CA 1.175 56.403 55.300 -0.120 0.000 1.096 87 M CB 0.355 32.876 32.600 -0.132 0.000 1.424 87 M HN -0.009 nan 8.290 nan 0.000 0.488 88 T N 0.128 114.627 114.554 -0.091 0.000 3.092 88 T HA 0.141 4.524 4.350 0.055 0.000 0.258 88 T C 0.426 175.094 174.700 -0.053 0.000 1.031 88 T CA -0.049 62.006 62.100 -0.075 0.000 0.925 88 T CB 0.135 68.954 68.868 -0.081 0.000 1.036 88 T HN 0.472 nan 8.240 nan 0.000 0.544 89 S N -0.798 114.887 115.700 -0.025 0.000 2.685 89 S HA 0.867 5.370 4.470 0.055 0.000 0.282 89 S C 0.047 174.665 174.600 0.030 0.000 1.159 89 S CA -0.809 57.396 58.200 0.009 0.000 0.833 89 S CB 1.688 64.908 63.200 0.033 0.000 1.151 89 S HN 0.182 nan 8.310 nan 0.000 0.485 90 G N 0.166 108.991 108.800 0.040 0.000 2.828 90 G HA2 0.437 4.430 3.960 0.055 0.000 0.244 90 G HA3 0.437 4.430 3.960 0.055 0.000 0.244 90 G C 0.116 175.050 174.900 0.055 0.000 1.365 90 G CA -0.744 44.374 45.100 0.030 0.000 1.041 90 G HN 0.614 nan 8.290 nan 0.000 0.560 91 N N -1.076 117.641 118.700 0.029 0.000 2.080 91 N HA -0.026 4.747 4.740 0.055 0.000 0.189 91 N C 0.976 176.520 175.510 0.058 0.000 1.036 91 N CA 0.756 53.823 53.050 0.028 0.000 0.846 91 N CB -0.092 38.399 38.487 0.006 0.000 1.015 91 N HN 0.103 nan 8.380 nan 0.000 0.423 92 L N 1.341 122.591 121.223 0.045 0.000 2.512 92 L HA 0.340 4.713 4.340 0.055 0.000 0.247 92 L C 0.365 177.264 176.870 0.048 0.000 1.204 92 L CA 0.450 55.319 54.840 0.047 0.000 1.153 92 L CB -0.541 41.535 42.059 0.029 0.000 1.415 92 L HN 0.251 nan 8.230 nan 0.000 0.406 93 N N -0.270 118.474 118.700 0.075 0.000 2.316 93 N HA -0.133 4.640 4.740 0.055 0.000 0.330 93 N C 1.012 176.553 175.510 0.052 0.000 0.973 93 N CA -0.046 53.032 53.050 0.047 0.000 0.895 93 N CB -0.313 38.192 38.487 0.029 0.000 2.211 93 N HN 0.076 nan 8.380 nan 0.000 0.955 94 F N 2.381 122.315 119.950 -0.026 0.000 2.065 94 F HA -0.152 4.409 4.527 0.056 0.000 0.298 94 F C 2.112 177.898 175.800 -0.022 0.000 1.112 94 F CA 2.304 60.283 58.000 -0.035 0.000 1.212 94 F CB -0.210 38.774 39.000 -0.026 0.000 0.975 94 F HN 0.157 nan 8.300 nan 0.000 0.476 95 Q N -0.300 119.489 119.800 -0.019 0.000 2.030 95 Q HA -0.314 4.059 4.340 0.055 0.000 0.204 95 Q C 2.368 178.258 176.000 -0.184 0.000 0.986 95 Q CA 2.051 57.793 55.803 -0.102 0.000 0.843 95 Q CB -0.622 28.146 28.738 0.051 0.000 0.904 95 Q HN 0.591 nan 8.270 nan 0.000 0.420 96 Q N 0.708 120.441 119.800 -0.112 0.000 2.077 96 Q HA -0.262 4.111 4.340 0.055 0.000 0.206 96 Q C 2.160 178.066 176.000 -0.157 0.000 0.989 96 Q CA 1.562 57.305 55.803 -0.099 0.000 0.853 96 Q CB -0.009 28.694 28.738 -0.058 0.000 0.907 96 Q HN 0.074 nan 8.270 nan 0.000 0.418 97 R N 0.334 120.704 120.500 -0.217 0.000 2.083 97 R HA -0.171 4.202 4.340 0.055 0.000 0.237 97 R C 2.229 178.331 176.300 -0.331 0.000 1.137 97 R CA 2.042 57.992 56.100 -0.250 0.000 0.951 97 R CB -0.736 29.406 30.300 -0.262 0.000 0.851 97 R HN 0.369 nan 8.270 nan 0.000 0.434 98 M N -0.377 118.888 119.600 -0.557 0.000 2.080 98 M HA -0.112 4.401 4.480 0.055 0.000 0.260 98 M C 1.772 177.931 176.300 -0.235 0.000 1.068 98 M CA 1.753 56.750 55.300 -0.505 0.000 1.109 98 M CB -0.496 31.695 32.600 -0.682 0.000 1.342 98 M HN 0.026 nan 8.290 nan 0.000 0.405 99 V N 0.826 120.631 119.914 -0.183 0.000 2.407 99 V HA -0.239 3.914 4.120 0.055 0.000 0.248 99 V C 2.600 178.647 176.094 -0.078 0.000 1.055 99 V CA 1.806 64.048 62.300 -0.098 0.000 1.049 99 V CB -0.957 30.823 31.823 -0.071 0.000 0.662 99 V HN 0.446 nan 8.190 nan 0.000 0.455 100 R N -0.261 120.187 120.500 -0.086 0.000 2.090 100 R HA -0.004 4.369 4.340 0.055 0.000 0.228 100 R C 2.237 178.513 176.300 -0.040 0.000 1.110 100 R CA 0.947 57.014 56.100 -0.055 0.000 0.973 100 R CB -0.873 29.392 30.300 -0.057 0.000 0.869 100 R HN 0.451 nan 8.270 nan 0.000 0.440 101 V N 1.521 121.399 119.914 -0.061 0.000 2.358 101 V HA -0.195 3.957 4.120 0.055 0.000 0.246 101 V C 2.570 178.688 176.094 0.040 0.000 1.047 101 V CA 1.864 64.149 62.300 -0.026 0.000 1.035 101 V CB -0.809 30.973 31.823 -0.067 0.000 0.658 101 V HN 0.297 nan 8.190 nan 0.000 0.452 102 A N 0.097 122.940 122.820 0.037 0.000 1.858 102 A HA -0.112 4.241 4.320 0.055 0.000 0.216 102 A C 2.460 180.119 177.584 0.124 0.000 1.190 102 A CA 2.101 54.215 52.037 0.127 0.000 0.617 102 A CB -0.945 18.060 19.000 0.008 0.000 0.827 102 A HN 0.558 nan 8.150 nan 0.000 0.443 103 A N -0.513 122.315 122.820 0.013 0.000 1.892 103 A HA -0.210 4.142 4.320 0.055 0.000 0.218 103 A C 1.999 179.634 177.584 0.085 0.000 1.188 103 A CA 1.919 53.974 52.037 0.029 0.000 0.631 103 A CB -0.512 18.488 19.000 -0.001 0.000 0.822 103 A HN 0.486 nan 8.150 nan 0.000 0.447 104 E N -0.099 120.135 120.200 0.056 0.000 2.017 104 E HA -0.166 4.217 4.350 0.055 0.000 0.193 104 E C 2.072 178.686 176.600 0.024 0.000 0.997 104 E CA 1.344 57.766 56.400 0.037 0.000 0.804 104 E CB -0.457 29.253 29.700 0.017 0.000 0.757 104 E HN 0.719 nan 8.360 nan 0.000 0.448 105 I N 0.090 120.680 120.570 0.033 0.000 2.179 105 I HA -0.301 3.901 4.170 0.055 0.000 0.242 105 I C 2.396 178.354 176.117 -0.265 0.000 1.088 105 I CA 1.152 62.387 61.300 -0.107 0.000 1.357 105 I CB -0.415 37.601 38.000 0.027 0.000 1.051 105 I HN 0.080 nan 8.210 nan 0.000 0.409 106 Y N 0.847 121.071 120.300 -0.126 0.000 2.128 106 Y HA -0.300 4.281 4.550 0.052 0.000 0.284 106 Y C 2.814 178.823 175.900 0.181 0.000 1.154 106 Y CA 1.854 59.987 58.100 0.055 0.000 1.149 106 Y CB -0.569 38.011 38.460 0.201 0.000 0.976 106 Y HN 0.068 nan 8.280 nan 0.000 0.505 107 R N 0.110 120.766 120.500 0.260 0.000 2.080 107 R HA -0.194 4.178 4.340 0.055 0.000 0.236 107 R C 2.323 178.719 176.300 0.160 0.000 1.137 107 R CA 1.593 57.822 56.100 0.216 0.000 0.943 107 R CB -0.557 29.813 30.300 0.116 0.000 0.846 107 R HN 0.282 nan 8.270 nan 0.000 0.431 108 A N -0.195 122.609 122.820 -0.027 0.000 2.067 108 A HA 0.065 4.418 4.320 0.055 0.000 0.219 108 A C 1.669 179.044 177.584 -0.348 0.000 1.158 108 A CA 1.209 53.161 52.037 -0.141 0.000 0.661 108 A CB -0.761 18.130 19.000 -0.182 0.000 0.801 108 A HN 0.696 nan 8.150 nan 0.000 0.452 109 G N -1.050 107.386 108.800 -0.606 0.000 2.203 109 G HA2 -0.253 3.739 3.960 0.055 0.000 0.263 109 G HA3 -0.253 3.739 3.960 0.055 0.000 0.263 109 G C -0.018 174.112 174.900 -1.282 0.000 1.012 109 G CA 1.078 45.392 45.100 -1.310 0.000 0.749 109 G HN 1.595 nan 8.290 nan 0.000 0.512 110 Q N -2.812 116.258 119.800 -1.217 0.000 2.900 110 Q HA 0.656 5.029 4.340 0.055 0.000 0.297 110 Q C -1.854 173.821 176.000 -0.541 0.000 0.889 110 Q CA -1.331 53.967 55.803 -0.842 0.000 0.777 110 Q CB 0.741 29.239 28.738 -0.401 0.000 1.518 110 Q HN 0.566 nan 8.270 nan 0.000 0.430 111 L N 0.965 122.035 121.223 -0.255 0.000 2.307 111 L HA 0.844 5.217 4.340 0.055 0.000 0.284 111 L C -0.898 176.041 176.870 0.115 0.000 1.023 111 L CA 0.382 55.193 54.840 -0.049 0.000 0.810 111 L CB 1.873 43.930 42.059 -0.003 0.000 1.231 111 L HN 0.874 nan 8.230 nan 0.000 0.423 112 T N 4.265 118.944 114.554 0.208 0.000 2.843 112 T HA 0.474 4.857 4.350 0.055 0.000 0.302 112 T C -2.372 172.414 174.700 0.142 0.000 1.232 112 T CA -1.228 61.004 62.100 0.221 0.000 1.009 112 T CB 1.897 70.800 68.868 0.059 0.000 1.254 112 T HN 0.359 nan 8.240 nan 0.000 0.504 113 P HA -0.049 nan 4.420 nan 0.000 0.217 113 P C 1.360 178.651 177.300 -0.014 0.000 1.148 113 P CA 1.350 64.413 63.100 -0.061 0.000 0.828 113 P CB 0.099 31.711 31.700 -0.147 0.000 0.783 114 T N -1.165 113.383 114.554 -0.010 0.000 2.777 114 T HA -0.071 4.311 4.350 0.055 0.000 0.266 114 T C 1.760 176.464 174.700 0.007 0.000 1.040 114 T CA 1.048 63.143 62.100 -0.009 0.000 1.141 114 T CB -0.815 68.043 68.868 -0.016 0.000 0.868 114 T HN -0.094 nan 8.240 nan 0.000 0.444 115 V N 1.416 121.342 119.914 0.020 0.000 2.667 115 V HA -0.018 4.135 4.120 0.055 0.000 0.252 115 V C 2.312 178.433 176.094 0.046 0.000 1.065 115 V CA 1.184 63.497 62.300 0.022 0.000 1.083 115 V CB -0.561 31.267 31.823 0.009 0.000 0.692 115 V HN 0.448 nan 8.190 nan 0.000 0.468 116 L N -0.727 120.540 121.223 0.073 0.000 2.179 116 L HA -0.096 4.277 4.340 0.055 0.000 0.208 116 L C 2.488 179.392 176.870 0.057 0.000 1.096 116 L CA 1.321 56.214 54.840 0.088 0.000 0.779 116 L CB -0.458 41.685 42.059 0.140 0.000 0.922 116 L HN 0.266 nan 8.230 nan 0.000 0.443 117 K N -0.458 119.963 120.400 0.036 0.000 2.062 117 K HA -0.086 4.266 4.320 0.055 0.000 0.205 117 K C 2.063 178.674 176.600 0.018 0.000 1.051 117 K CA 1.638 57.939 56.287 0.022 0.000 0.941 117 K CB -0.229 32.270 32.500 -0.001 0.000 0.719 117 K HN 0.184 nan 8.250 nan 0.000 0.440 118 T N 1.865 116.427 114.554 0.013 0.000 2.759 118 T HA -0.086 4.296 4.350 0.055 0.000 0.269 118 T C 1.565 176.270 174.700 0.008 0.000 1.042 118 T CA 0.991 63.096 62.100 0.008 0.000 1.140 118 T CB -0.055 68.816 68.868 0.005 0.000 0.864 118 T HN 0.126 nan 8.240 nan 0.000 0.455 119 L N 0.473 121.704 121.223 0.014 0.000 2.591 119 L HA 0.153 4.526 4.340 0.055 0.000 0.228 119 L C 0.658 177.532 176.870 0.007 0.000 1.133 119 L CA 0.187 55.031 54.840 0.006 0.000 0.880 119 L CB -0.523 41.542 42.059 0.011 0.000 1.033 119 L HN 0.309 nan 8.230 nan 0.000 0.450 120 Q N -1.016 118.796 119.800 0.020 0.000 2.434 120 Q HA -0.224 4.148 4.340 0.055 0.000 0.299 120 Q C 1.295 177.311 176.000 0.028 0.000 1.286 120 Q CA 0.171 55.993 55.803 0.031 0.000 0.872 120 Q CB -1.498 27.251 28.738 0.017 0.000 1.193 120 Q HN 0.298 nan 8.270 nan 0.000 0.466 121 V N -0.842 119.092 119.914 0.034 0.000 2.343 121 V HA -0.292 3.861 4.120 0.055 0.000 0.247 121 V C 1.522 177.614 176.094 -0.002 0.000 1.051 121 V CA 2.442 64.742 62.300 0.000 0.000 1.036 121 V CB -0.457 31.367 31.823 0.001 0.000 0.654 121 V HN 0.639 nan 8.190 nan 0.000 0.451 122 Y N 1.578 121.849 120.300 -0.048 0.000 2.163 122 Y HA -0.250 4.333 4.550 0.055 0.000 0.288 122 Y C 2.641 178.519 175.900 -0.038 0.000 1.136 122 Y CA 2.174 60.246 58.100 -0.047 0.000 1.147 122 Y CB -0.153 38.294 38.460 -0.022 0.000 0.987 122 Y HN 0.525 nan 8.280 nan 0.000 0.509 123 E N 0.115 120.407 120.200 0.154 0.000 2.204 123 E HA -0.202 4.181 4.350 0.055 0.000 0.195 123 E C 1.765 178.342 176.600 -0.037 0.000 0.990 123 E CA 1.417 57.861 56.400 0.075 0.000 0.821 123 E CB -0.290 29.460 29.700 0.084 0.000 0.750 123 E HN 0.388 nan 8.360 nan 0.000 0.477 124 R N -0.572 119.893 120.500 -0.057 0.000 2.310 124 R HA 0.199 4.571 4.340 0.055 0.000 0.202 124 R C 0.877 177.108 176.300 -0.116 0.000 0.933 124 R CA 0.558 56.614 56.100 -0.074 0.000 1.054 124 R CB 0.504 30.770 30.300 -0.058 0.000 0.985 124 R HN 0.430 nan 8.270 nan 0.000 0.489 125 G N -0.343 108.343 108.800 -0.190 0.000 2.192 125 G HA2 -0.218 3.775 3.960 0.055 0.000 0.193 125 G HA3 -0.218 3.775 3.960 0.055 0.000 0.193 125 G C 0.123 174.882 174.900 -0.234 0.000 0.999 125 G CA -0.553 44.420 45.100 -0.211 0.000 0.659 125 G HN 0.280 nan 8.290 nan 0.000 0.503 126 C N 2.204 121.352 119.300 -0.253 0.000 2.463 126 C HA 0.887 5.380 4.460 0.055 0.000 0.380 126 C C 0.533 175.335 174.990 -0.312 0.000 1.264 126 C CA -0.560 58.309 59.018 -0.248 0.000 2.161 126 C CB 0.731 28.323 27.740 -0.248 0.000 2.515 126 C HN 0.469 nan 8.230 nan 0.000 0.565 127 R N 1.132 121.479 120.500 -0.254 0.000 2.725 127 R HA 0.320 4.693 4.340 0.055 0.000 0.277 127 R C -1.463 174.638 176.300 -0.333 0.000 0.987 127 R CA -0.394 55.540 56.100 -0.277 0.000 0.901 127 R CB 1.236 31.335 30.300 -0.335 0.000 1.207 127 R HN 0.812 nan 8.270 nan 0.000 0.463 128 W N 1.189 122.377 121.300 -0.186 0.000 2.303 128 W HA 0.424 5.117 4.660 0.054 0.000 0.334 128 W C -0.229 176.094 176.519 -0.326 0.000 1.197 128 W CA -0.032 57.269 57.345 -0.074 0.000 1.262 128 W CB 0.757 30.257 29.460 0.067 0.000 1.153 128 W HN 0.373 nan 8.180 nan 0.000 0.596 129 Y N 1.364 121.898 120.300 0.390 0.000 2.504 129 Y HA 0.311 4.895 4.550 0.056 0.000 0.344 129 Y C -2.260 173.821 175.900 0.301 0.000 1.023 129 Y CA -2.937 55.304 58.100 0.235 0.000 1.020 129 Y CB 1.682 40.207 38.460 0.108 0.000 1.282 129 Y HN 0.082 nan 8.280 nan 0.000 0.454 130 P HA 0.201 nan 4.420 nan 0.000 0.276 130 P C -0.396 176.938 177.300 0.058 0.000 1.253 130 P CA 0.081 63.230 63.100 0.082 0.000 0.766 130 P CB 0.439 32.166 31.700 0.044 0.000 0.845 131 I N 3.750 124.310 120.570 -0.016 0.000 2.668 131 I HA -0.056 4.147 4.170 0.055 0.000 0.285 131 I C 1.305 177.428 176.117 0.010 0.000 1.168 131 I CA 0.613 61.934 61.300 0.034 0.000 1.424 131 I CB 0.368 38.393 38.000 0.042 0.000 1.377 131 I HN 0.250 nan 8.210 nan 0.000 0.560 132 V N 2.353 122.283 119.914 0.027 0.000 3.372 132 V HA 0.692 4.845 4.120 0.055 0.000 0.304 132 V C 0.382 176.485 176.094 0.015 0.000 1.530 132 V CA 0.221 62.529 62.300 0.014 0.000 1.080 132 V CB -0.154 31.679 31.823 0.016 0.000 0.929 132 V HN 0.949 nan 8.190 nan 0.000 0.455 133 G N 0.187 109.003 108.800 0.026 0.000 2.315 133 G HA2 0.485 4.478 3.960 0.055 0.000 0.294 133 G HA3 0.485 4.478 3.960 0.055 0.000 0.294 133 G C -3.414 171.512 174.900 0.044 0.000 1.300 133 G CA -0.393 44.722 45.100 0.024 0.000 0.843 133 G HN 0.119 nan 8.290 nan 0.000 0.527 134 P HA 0.511 nan 4.420 nan 0.000 0.271 134 P C -0.688 176.646 177.300 0.057 0.000 1.216 134 P CA -0.346 62.786 63.100 0.052 0.000 0.776 134 P CB 1.450 33.167 31.700 0.029 0.000 0.881 135 V N 4.872 124.850 119.914 0.106 0.000 2.531 135 V HA 0.396 4.548 4.120 0.055 0.000 0.301 135 V C -1.788 174.361 176.094 0.093 0.000 1.034 135 V CA -1.383 60.963 62.300 0.077 0.000 0.865 135 V CB 1.542 33.413 31.823 0.081 0.000 0.995 135 V HN 0.667 nan 8.190 nan 0.000 0.424 136 P HA 0.590 nan 4.420 nan 0.000 0.276 136 P C 0.268 177.599 177.300 0.051 0.000 1.244 136 P CA 0.607 63.733 63.100 0.044 0.000 0.801 136 P CB 1.299 33.008 31.700 0.016 0.000 1.006 137 G N 0.138 108.974 108.800 0.061 0.000 2.693 137 G HA2 -0.110 3.883 3.960 0.055 0.000 0.226 137 G HA3 -0.110 3.883 3.960 0.055 0.000 0.226 137 G C -0.215 174.748 174.900 0.105 0.000 1.354 137 G CA -0.304 44.834 45.100 0.064 0.000 0.873 137 G HN 0.828 nan 8.290 nan 0.000 0.562 138 V N -1.020 118.947 119.914 0.089 0.000 2.775 138 V HA 0.866 5.019 4.120 0.055 0.000 0.299 138 V C 1.031 177.170 176.094 0.076 0.000 1.062 138 V CA 0.982 63.353 62.300 0.117 0.000 1.063 138 V CB 0.898 32.768 31.823 0.078 0.000 0.994 138 V HN 2.687 nan 8.190 nan 0.000 0.483 139 G N 1.802 110.675 108.800 0.122 0.000 2.451 139 G HA2 0.532 4.525 3.960 0.055 0.000 0.292 139 G HA3 0.532 4.525 3.960 0.055 0.000 0.292 139 G C -1.712 173.236 174.900 0.079 0.000 1.427 139 G CA -0.350 44.753 45.100 0.004 0.000 0.792 139 G HN 1.124 nan 8.290 nan 0.000 0.498 140 V N 0.952 120.841 119.914 -0.042 0.000 2.378 140 V HA 0.472 4.625 4.120 0.055 0.000 0.288 140 V C -0.994 175.200 176.094 0.167 0.000 1.016 140 V CA -0.667 61.730 62.300 0.162 0.000 0.840 140 V CB 0.677 32.602 31.823 0.170 0.000 0.994 140 V HN 0.602 nan 8.190 nan 0.000 0.431 141 Y N 2.902 123.442 120.300 0.400 0.000 2.320 141 Y HA 0.782 5.366 4.550 0.057 0.000 0.324 141 Y C 0.550 176.799 175.900 0.581 0.000 1.190 141 Y CA -0.019 58.334 58.100 0.422 0.000 1.215 141 Y CB 1.855 40.491 38.460 0.294 0.000 1.221 141 Y HN 0.792 nan 8.280 nan 0.000 0.486 142 A N 2.435 125.613 122.820 0.595 0.000 2.564 142 A HA 0.647 4.999 4.320 0.055 0.000 0.291 142 A C -1.375 176.444 177.584 0.391 0.000 1.102 142 A CA -0.744 51.649 52.037 0.593 0.000 0.660 142 A CB 1.537 20.926 19.000 0.649 0.000 1.283 142 A HN 0.895 nan 8.150 nan 0.000 0.430 143 N N -1.939 117.009 118.700 0.413 0.000 3.550 143 N HA 0.369 5.142 4.740 0.055 0.000 0.345 143 N C 0.670 176.333 175.510 0.254 0.000 1.647 143 N CA 0.085 53.309 53.050 0.291 0.000 0.737 143 N CB 0.896 39.545 38.487 0.270 0.000 2.178 143 N HN 0.723 nan 8.380 nan 0.000 0.638 144 S N -0.884 114.914 115.700 0.164 0.000 2.561 144 S HA 0.133 4.636 4.470 0.055 0.000 0.225 144 S C 1.239 175.857 174.600 0.030 0.000 0.977 144 S CA 0.275 58.535 58.200 0.100 0.000 0.926 144 S CB -0.438 62.792 63.200 0.051 0.000 0.769 144 S HN 0.508 nan 8.310 nan 0.000 0.533 145 L N -0.496 120.677 121.223 -0.084 0.000 2.953 145 L HA 0.415 4.788 4.340 0.055 0.000 0.258 145 L C 0.295 176.721 176.870 -0.741 0.000 1.100 145 L CA -0.059 54.514 54.840 -0.444 0.000 0.971 145 L CB 0.478 42.152 42.059 -0.642 0.000 1.474 145 L HN 0.319 nan 8.230 nan 0.000 0.540 146 H N -0.754 118.343 119.070 0.044 0.000 2.907 146 H HA 0.763 5.351 4.556 0.054 0.000 0.361 146 H C -0.944 174.428 175.328 0.074 0.000 1.194 146 H CA -0.644 55.386 56.048 -0.028 0.000 1.152 146 H CB 2.407 32.108 29.762 -0.101 0.000 1.867 146 H HN -0.197 nan 8.280 nan 0.000 0.561 147 V N -1.963 118.034 119.914 0.139 0.000 3.159 147 V HA 0.847 5.000 4.120 0.055 0.000 0.308 147 V C -0.344 175.867 176.094 0.195 0.000 1.190 147 V CA -0.641 61.822 62.300 0.272 0.000 1.037 147 V CB 2.002 33.932 31.823 0.178 0.000 1.060 147 V HN 0.807 nan 8.190 nan 0.000 0.437 148 S N -0.212 115.717 115.700 0.381 0.000 2.587 148 S HA 0.427 4.930 4.470 0.055 0.000 0.269 148 S C -0.493 174.357 174.600 0.415 0.000 1.154 148 S CA 0.201 58.574 58.200 0.288 0.000 0.824 148 S CB 2.041 65.374 63.200 0.221 0.000 1.118 148 S HN 1.246 nan 8.310 nan 0.000 0.462 149 D N 1.049 121.642 120.400 0.323 0.000 2.339 149 D HA 0.199 4.871 4.640 0.055 0.000 0.217 149 D C -0.015 176.514 176.300 0.382 0.000 1.050 149 D CA 0.211 54.428 54.000 0.362 0.000 0.856 149 D CB 0.228 41.204 40.800 0.294 0.000 0.922 149 D HN 0.128 nan 8.370 nan 0.000 0.518 150 K N 0.587 121.145 120.400 0.262 0.000 2.482 150 K HA 0.461 4.814 4.320 0.055 0.000 0.257 150 K C -2.871 173.515 176.600 -0.355 0.000 0.969 150 K CA -2.127 54.115 56.287 -0.075 0.000 0.842 150 K CB 2.105 34.600 32.500 -0.008 0.000 1.359 150 K HN -0.158 nan 8.250 nan 0.000 0.441 151 P HA 0.143 nan 4.420 nan 0.000 0.269 151 P C -0.861 176.407 177.300 -0.053 0.000 1.215 151 P CA 0.083 62.782 63.100 -0.668 0.000 0.780 151 P CB 0.219 31.581 31.700 -0.563 0.000 0.898 152 F N -0.998 118.909 119.950 -0.072 0.000 2.668 152 F HA 0.656 5.208 4.527 0.041 0.000 0.309 152 F C -3.122 172.689 175.800 0.019 0.000 1.117 152 F CA -3.337 54.653 58.000 -0.017 0.000 0.951 152 F CB -0.127 38.878 39.000 0.009 0.000 1.323 152 F HN 0.061 nan 8.300 nan 0.000 0.451 153 P HA 0.342 nan 4.420 nan 0.000 0.261 153 P C 0.621 178.015 177.300 0.157 0.000 1.203 153 P CA 1.566 64.735 63.100 0.115 0.000 0.767 153 P CB 0.674 32.446 31.700 0.120 0.000 0.785 154 G N 2.794 111.594 108.800 -0.000 0.000 2.436 154 G HA2 -0.139 3.854 3.960 0.055 0.000 0.204 154 G HA3 -0.139 3.854 3.960 0.055 0.000 0.204 154 G C 0.455 175.268 174.900 -0.144 0.000 1.026 154 G CA -0.147 44.971 45.100 0.030 0.000 0.658 154 G HN 0.796 nan 8.290 nan 0.000 0.499 155 A N 0.872 123.309 122.820 -0.638 0.000 2.587 155 A HA 0.504 4.857 4.320 0.055 0.000 0.235 155 A C 1.549 179.002 177.584 -0.219 0.000 1.044 155 A CA 2.267 53.914 52.037 -0.649 0.000 0.754 155 A CB 0.147 18.534 19.000 -1.022 0.000 0.968 155 A HN 1.766 nan 8.150 nan 0.000 0.509 156 T N -1.079 113.411 114.554 -0.105 0.000 2.958 156 T HA 0.287 4.670 4.350 0.055 0.000 0.256 156 T C 0.462 174.886 174.700 -0.460 0.000 0.983 156 T CA 0.326 62.289 62.100 -0.229 0.000 0.924 156 T CB 0.011 68.755 68.868 -0.206 0.000 1.136 156 T HN 0.733 nan 8.240 nan 0.000 0.506 157 H N -0.199 118.966 119.070 0.158 0.000 2.895 157 H HA 0.739 5.327 4.556 0.053 0.000 0.373 157 H C -1.563 173.990 175.328 0.375 0.000 1.174 157 H CA -0.698 55.512 56.048 0.271 0.000 1.144 157 H CB 2.301 32.220 29.762 0.262 0.000 1.793 157 H HN 0.130 nan 8.280 nan 0.000 0.551 158 V N 3.421 123.635 119.914 0.499 0.000 2.577 158 V HA 0.285 4.438 4.120 0.055 0.000 0.303 158 V C -1.237 174.956 176.094 0.164 0.000 1.042 158 V CA -0.773 61.606 62.300 0.131 0.000 0.872 158 V CB 1.929 33.592 31.823 -0.268 0.000 0.998 158 V HN 0.490 nan 8.190 nan 0.000 0.423 159 L N 6.669 127.732 121.223 -0.266 0.000 2.257 159 L HA 0.831 5.204 4.340 0.055 0.000 0.290 159 L C -0.101 176.567 176.870 -0.336 0.000 1.044 159 L CA 1.022 55.434 54.840 -0.713 0.000 0.810 159 L CB 1.253 42.422 42.059 -1.483 0.000 1.193 159 L HN 0.890 nan 8.230 nan 0.000 0.425 160 T N 2.677 117.139 114.554 -0.154 0.000 2.868 160 T HA 0.342 4.725 4.350 0.055 0.000 0.306 160 T C 0.375 175.046 174.700 -0.048 0.000 1.224 160 T CA -0.192 61.849 62.100 -0.098 0.000 1.012 160 T CB 1.105 69.920 68.868 -0.089 0.000 1.221 160 T HN 0.810 nan 8.240 nan 0.000 0.499 161 N N 2.409 121.062 118.700 -0.078 0.000 2.230 161 N HA 0.174 4.947 4.740 0.055 0.000 0.202 161 N C 0.082 175.560 175.510 -0.053 0.000 1.119 161 N CA -0.548 52.459 53.050 -0.072 0.000 0.851 161 N CB 0.263 38.694 38.487 -0.093 0.000 0.990 161 N HN 0.176 nan 8.380 nan 0.000 0.497 162 L N 2.667 123.854 121.223 -0.060 0.000 2.380 162 L HA 0.253 4.626 4.340 0.055 0.000 0.273 162 L C -1.981 174.841 176.870 -0.081 0.000 1.138 162 L CA -2.440 52.353 54.840 -0.078 0.000 0.832 162 L CB 0.326 42.322 42.059 -0.104 0.000 1.124 162 L HN 0.101 nan 8.230 nan 0.000 0.454 163 P HA 0.060 nan 4.420 nan 0.000 0.241 163 P C -0.268 176.982 177.300 -0.084 0.000 1.760 163 P CA -0.060 63.016 63.100 -0.040 0.000 1.081 163 P CB -0.284 31.399 31.700 -0.027 0.000 1.975 164 L N 3.468 124.574 121.223 -0.195 0.000 2.479 164 L HA 0.074 4.447 4.340 0.055 0.000 0.270 164 L C 0.052 176.845 176.870 -0.128 0.000 1.236 164 L CA -1.276 53.389 54.840 -0.292 0.000 0.823 164 L CB -0.110 41.482 42.059 -0.777 0.000 1.098 164 L HN 0.117 nan 8.230 nan 0.000 0.500 165 P HA -0.057 nan 4.420 nan 0.000 0.221 165 P C 0.260 177.573 177.300 0.021 0.000 1.155 165 P CA 0.664 63.748 63.100 -0.026 0.000 0.812 165 P CB 0.397 32.078 31.700 -0.032 0.000 0.801 166 Q N 0.588 120.403 119.800 0.026 0.000 2.841 166 Q HA 0.108 4.481 4.340 0.055 0.000 0.198 166 Q C 0.481 176.611 176.000 0.215 0.000 1.135 166 Q CA 0.431 56.308 55.803 0.123 0.000 1.167 166 Q CB 0.159 29.009 28.738 0.187 0.000 1.288 166 Q HN 0.151 nan 8.270 nan 0.000 0.670 167 R N 1.607 122.223 120.500 0.193 0.000 2.295 167 R HA 0.397 4.769 4.340 0.055 0.000 0.324 167 R C -2.317 174.015 176.300 0.054 0.000 0.968 167 R CA -1.981 54.194 56.100 0.125 0.000 0.837 167 R CB 0.476 30.805 30.300 0.049 0.000 1.133 167 R HN 0.477 nan 8.270 nan 0.000 0.450 168 P HA 0.017 nan 4.420 nan 0.000 0.269 168 P C -0.751 176.422 177.300 -0.212 0.000 1.215 168 P CA -0.290 62.569 63.100 -0.401 0.000 0.780 168 P CB 0.738 32.255 31.700 -0.306 0.000 0.898 169 K N 2.788 123.053 120.400 -0.225 0.000 2.218 169 K HA 0.375 4.728 4.320 0.055 0.000 0.276 169 K C -2.047 174.554 176.600 0.001 0.000 1.022 169 K CA -1.821 54.364 56.287 -0.169 0.000 0.946 169 K CB -0.895 31.446 32.500 -0.265 0.000 1.000 169 K HN 0.326 nan 8.250 nan 0.000 0.468 170 P HA -0.093 nan 4.420 nan 0.000 0.270 170 P C 0.060 177.350 177.300 -0.016 0.000 1.216 170 P CA 0.135 63.238 63.100 0.004 0.000 0.788 170 P CB 0.418 32.105 31.700 -0.020 0.000 0.883 171 E N 0.763 120.802 120.200 -0.268 0.000 2.472 171 E HA -0.168 4.214 4.350 0.055 0.000 0.200 171 E C 0.247 176.660 176.600 -0.312 0.000 1.046 171 E CA 0.887 56.884 56.400 -0.671 0.000 0.871 171 E CB -0.514 28.224 29.700 -1.603 0.000 0.806 171 E HN 0.465 nan 8.360 nan 0.000 0.533 172 D N 0.613 120.918 120.400 -0.159 0.000 2.348 172 D HA -0.065 4.608 4.640 0.055 0.000 0.211 172 D C 0.258 176.506 176.300 -0.087 0.000 0.998 172 D CA -0.100 53.830 54.000 -0.116 0.000 0.873 172 D CB -0.231 40.516 40.800 -0.089 0.000 0.925 172 D HN 0.142 nan 8.370 nan 0.000 0.524 173 F N 1.617 121.470 119.950 -0.162 0.000 2.399 173 F HA 0.316 4.874 4.527 0.052 0.000 0.342 173 F C -0.498 175.118 175.800 -0.306 0.000 1.106 173 F CA -0.714 57.154 58.000 -0.219 0.000 1.196 173 F CB 1.148 40.022 39.000 -0.211 0.000 1.163 173 F HN -0.081 nan 8.300 nan 0.000 0.547 174 C N 8.806 127.146 119.300 -1.601 0.000 2.716 174 C HA 0.378 4.871 4.460 0.055 0.000 0.366 174 C C -1.750 172.089 174.990 -1.919 0.000 1.073 174 C CA -1.322 56.762 59.018 -1.556 0.000 1.260 174 C CB 1.026 28.193 27.740 -0.956 0.000 1.755 174 C HN 0.774 nan 8.230 nan 0.000 0.475 175 P HA -0.035 nan 4.420 nan 0.000 0.220 175 P C -0.164 176.817 177.300 -0.533 0.000 1.144 175 P CA 1.522 64.042 63.100 -0.966 0.000 0.800 175 P CB -0.020 31.317 31.700 -0.606 0.000 0.772 176 F N -4.291 115.377 119.950 -0.470 0.000 2.640 176 F HA 0.626 5.184 4.527 0.052 0.000 0.324 176 F C 0.989 176.644 175.800 -0.241 0.000 1.077 176 F CA -1.071 56.767 58.000 -0.271 0.000 0.965 176 F CB 0.729 39.627 39.000 -0.169 0.000 1.351 176 F HN -0.451 nan 8.300 nan 0.000 0.487 177 E N -0.019 120.251 120.200 0.116 0.000 2.364 177 E HA 0.128 4.511 4.350 0.055 0.000 0.203 177 E C -0.557 176.123 176.600 0.134 0.000 0.888 177 E CA 0.751 57.175 56.400 0.039 0.000 0.989 177 E CB 1.077 30.762 29.700 -0.025 0.000 0.985 177 E HN 0.547 nan 8.360 nan 0.000 0.499 178 C N 1.517 120.898 119.300 0.134 0.000 3.027 178 C HA 0.700 5.193 4.460 0.055 0.000 0.350 178 C C -0.860 174.065 174.990 -0.109 0.000 1.042 178 C CA -0.573 58.457 59.018 0.020 0.000 1.350 178 C CB -0.389 27.333 27.740 -0.029 0.000 1.809 178 C HN 0.265 nan 8.230 nan 0.000 0.513 179 A N 7.776 130.418 122.820 -0.297 0.000 2.260 179 A HA 0.864 5.217 4.320 0.055 0.000 0.308 179 A C -0.297 177.197 177.584 -0.150 0.000 1.254 179 A CA -0.150 51.622 52.037 -0.441 0.000 0.874 179 A CB 0.446 18.830 19.000 -1.027 0.000 1.153 179 A HN 0.917 nan 8.150 nan 0.000 0.527 180 M N 0.000 119.569 119.600 -0.052 0.000 2.572 180 M HA 0.000 4.513 4.480 0.055 0.000 0.227 180 M CA 0.000 55.363 55.300 0.104 0.000 0.988 180 M CB 0.000 32.622 32.600 0.037 0.000 1.302 180 M HN 0.000 nan 8.290 nan 0.000 0.411