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 1dzp_1_B DATA FIRST_RESID 11 DATA SEQUENCE ELSGKWITSY IGSSDLEKIG ENAPFQVFMR SIEFDDKESK VYLNFFSKEN DATA SEQUENCE GIcEEFSLIG TKQEGNTYDV NYAGNNKFVV SYASETALII SNINVDEEGD DATA SEQUENCE KTIMTGLLGK GTDIEDQDLE KFKEVTRENG IPEENIVNII ERDDcPA 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.706 176.600 0.176 0.000 1.382 11 E CA 0.000 56.451 56.400 0.085 0.000 0.976 11 E CB 0.000 29.748 29.700 0.080 0.000 0.812 12 L N -0.454 120.914 121.223 0.242 0.000 2.610 12 L HA 0.199 4.543 4.340 0.007 0.000 0.232 12 L C 0.346 177.632 176.870 0.693 0.000 1.149 12 L CA 0.216 55.360 54.840 0.507 0.000 0.872 12 L CB -1.842 40.445 42.059 0.379 0.000 0.992 12 L HN 0.413 nan 8.230 nan 0.000 0.447 13 S N 0.825 116.823 115.700 0.497 0.000 2.537 13 S HA 0.553 5.027 4.470 0.007 0.000 0.286 13 S C 0.922 175.688 174.600 0.275 0.000 1.299 13 S CA 0.373 58.816 58.200 0.405 0.000 1.067 13 S CB 0.964 64.331 63.200 0.278 0.000 0.864 13 S HN 0.694 nan 8.310 nan 0.000 0.494 14 G N 2.137 111.074 108.800 0.228 0.000 2.343 14 G HA2 0.186 4.150 3.960 0.007 0.000 0.289 14 G HA3 0.186 4.150 3.960 0.007 0.000 0.289 14 G C -1.412 173.439 174.900 -0.082 0.000 1.295 14 G CA -1.080 44.020 45.100 -0.001 0.000 0.869 14 G HN 0.651 nan 8.290 nan 0.000 0.522 15 K N -0.311 119.950 120.400 -0.232 0.000 2.383 15 K HA 0.419 4.744 4.320 0.007 0.000 0.286 15 K C -1.307 175.083 176.600 -0.350 0.000 1.051 15 K CA -0.308 55.878 56.287 -0.169 0.000 0.974 15 K CB 0.415 32.840 32.500 -0.126 0.000 0.968 15 K HN 0.423 nan 8.250 nan 0.000 0.475 16 W N 5.342 126.668 121.300 0.043 0.000 2.957 16 W HA 0.399 5.064 4.660 0.008 0.000 0.336 16 W C -0.737 175.809 176.519 0.046 0.000 1.087 16 W CA -0.895 56.474 57.345 0.041 0.000 1.235 16 W CB 1.301 30.781 29.460 0.034 0.000 1.399 16 W HN 0.230 nan 8.180 nan 0.000 0.480 17 I N 2.316 123.058 120.570 0.287 0.000 2.603 17 I HA 0.347 4.522 4.170 0.007 0.000 0.300 17 I C 0.317 176.532 176.117 0.163 0.000 1.017 17 I CA -0.902 60.516 61.300 0.196 0.000 1.098 17 I CB 1.691 39.772 38.000 0.135 0.000 1.279 17 I HN 0.265 nan 8.210 nan 0.000 0.437 18 T N 4.267 118.888 114.554 0.112 0.000 2.851 18 T HA 0.227 4.581 4.350 0.007 0.000 0.298 18 T C 1.131 175.825 174.700 -0.010 0.000 0.977 18 T CA -0.236 61.877 62.100 0.021 0.000 1.126 18 T CB 0.944 69.782 68.868 -0.049 0.000 0.916 18 T HN 0.676 nan 8.240 nan 0.000 0.529 19 S N 1.921 117.585 115.700 -0.059 0.000 2.527 19 S HA 0.228 4.703 4.470 0.007 0.000 0.225 19 S C -0.305 174.067 174.600 -0.379 0.000 1.046 19 S CA 0.175 58.295 58.200 -0.133 0.000 0.929 19 S CB 0.036 63.261 63.200 0.041 0.000 0.851 19 S HN 0.678 nan 8.310 nan 0.000 0.565 20 Y N -0.096 120.015 120.300 -0.315 0.000 2.553 20 Y HA 0.687 5.241 4.550 0.007 0.000 0.347 20 Y C -0.706 174.988 175.900 -0.344 0.000 1.019 20 Y CA -1.068 56.818 58.100 -0.357 0.000 1.032 20 Y CB 1.357 39.467 38.460 -0.584 0.000 1.284 20 Y HN 0.031 nan 8.280 nan 0.000 0.466 21 I N 1.156 121.777 120.570 0.085 0.000 2.619 21 I HA 0.658 4.832 4.170 0.007 0.000 0.292 21 I C -0.244 176.049 176.117 0.293 0.000 1.100 21 I CA -0.798 60.601 61.300 0.165 0.000 1.043 21 I CB 2.514 40.528 38.000 0.024 0.000 1.239 21 I HN 0.768 nan 8.210 nan 0.000 0.420 22 G N 2.333 111.319 108.800 0.310 0.000 2.452 22 G HA2 0.644 4.609 3.960 0.007 0.000 0.324 22 G HA3 0.644 4.609 3.960 0.007 0.000 0.324 22 G C -1.389 173.535 174.900 0.040 0.000 1.214 22 G CA -0.417 44.776 45.100 0.156 0.000 0.947 22 G HN 0.471 nan 8.290 nan 0.000 0.478 23 S N -0.388 115.315 115.700 0.005 0.000 2.536 23 S HA 0.456 4.931 4.470 0.007 0.000 0.271 23 S C 1.260 175.837 174.600 -0.039 0.000 1.134 23 S CA 0.211 58.387 58.200 -0.039 0.000 0.897 23 S CB 1.591 64.763 63.200 -0.046 0.000 1.094 23 S HN 1.216 nan 8.310 nan 0.000 0.473 24 S N 2.047 117.713 115.700 -0.057 0.000 2.423 24 S HA 0.005 4.479 4.470 0.007 0.000 0.231 24 S C 0.354 174.933 174.600 -0.035 0.000 1.014 24 S CA 0.884 59.056 58.200 -0.046 0.000 0.965 24 S CB -0.256 62.913 63.200 -0.052 0.000 0.785 24 S HN 0.707 nan 8.310 nan 0.000 0.495 25 D N 0.602 120.979 120.400 -0.038 0.000 2.461 25 D HA 0.281 4.926 4.640 0.007 0.000 0.240 25 D C 0.529 176.825 176.300 -0.007 0.000 1.094 25 D CA -0.653 53.335 54.000 -0.021 0.000 0.868 25 D CB 1.167 41.953 40.800 -0.024 0.000 1.062 25 D HN 0.061 nan 8.370 nan 0.000 0.530 26 L N 3.927 125.152 121.223 0.004 0.000 2.191 26 L HA -0.056 4.288 4.340 0.007 0.000 0.212 26 L C 1.772 178.659 176.870 0.028 0.000 1.103 26 L CA 1.708 56.559 54.840 0.018 0.000 0.769 26 L CB -0.315 41.755 42.059 0.019 0.000 0.908 26 L HN 0.493 nan 8.230 nan 0.000 0.438 27 E N -0.873 119.343 120.200 0.027 0.000 2.110 27 E HA -0.206 4.149 4.350 0.007 0.000 0.193 27 E C 1.811 178.445 176.600 0.057 0.000 0.988 27 E CA 0.806 57.228 56.400 0.037 0.000 0.804 27 E CB 0.001 29.720 29.700 0.032 0.000 0.745 27 E HN 0.415 nan 8.360 nan 0.000 0.458 28 K N 0.654 121.092 120.400 0.064 0.000 2.362 28 K HA -0.084 4.240 4.320 0.007 0.000 0.200 28 K C 1.896 178.593 176.600 0.161 0.000 1.046 28 K CA 0.794 57.157 56.287 0.126 0.000 0.952 28 K CB 0.070 32.633 32.500 0.105 0.000 0.753 28 K HN 0.398 nan 8.250 nan 0.000 0.466 29 I N -3.382 117.247 120.570 0.098 0.000 3.947 29 I HA 0.284 4.458 4.170 0.007 0.000 0.327 29 I C 0.637 176.787 176.117 0.056 0.000 1.519 29 I CA -0.658 60.693 61.300 0.085 0.000 1.122 29 I CB 0.362 38.398 38.000 0.059 0.000 1.146 29 I HN -0.244 nan 8.210 nan 0.000 0.442 30 G N 1.291 110.127 108.800 0.060 0.000 2.651 30 G HA2 0.169 4.134 3.960 0.007 0.000 0.260 30 G HA3 0.169 4.134 3.960 0.007 0.000 0.260 30 G C -0.519 174.419 174.900 0.063 0.000 1.216 30 G CA -0.271 44.862 45.100 0.055 0.000 0.913 30 G HN 0.391 nan 8.290 nan 0.000 0.535 31 E N 0.195 120.437 120.200 0.069 0.000 2.452 31 E HA 0.034 4.388 4.350 0.007 0.000 0.261 31 E C 0.726 177.379 176.600 0.088 0.000 0.987 31 E CA 0.387 56.840 56.400 0.089 0.000 0.926 31 E CB 0.130 29.879 29.700 0.081 0.000 0.934 31 E HN 0.473 nan 8.360 nan 0.000 0.452 32 N N 0.501 119.269 118.700 0.113 0.000 2.753 32 N HA -0.240 4.504 4.740 0.007 0.000 0.251 32 N C -0.971 174.592 175.510 0.089 0.000 1.097 32 N CA 1.096 54.211 53.050 0.109 0.000 0.786 32 N CB -1.570 36.968 38.487 0.086 0.000 1.137 32 N HN 0.437 nan 8.380 nan 0.000 0.566 33 A N 0.435 123.303 122.820 0.080 0.000 2.269 33 A HA 0.626 4.950 4.320 0.007 0.000 0.319 33 A C -0.916 176.692 177.584 0.041 0.000 1.110 33 A CA -1.062 51.013 52.037 0.064 0.000 0.847 33 A CB 0.792 19.838 19.000 0.078 0.000 1.161 33 A HN -0.098 nan 8.150 nan 0.000 0.497 34 P HA -0.093 nan 4.420 nan 0.000 0.220 34 P C 0.478 177.605 177.300 -0.288 0.000 1.148 34 P CA 1.377 64.354 63.100 -0.206 0.000 0.803 34 P CB 0.010 31.443 31.700 -0.445 0.000 0.782 35 F N -0.454 119.511 119.950 0.024 0.000 2.660 35 F HA 0.197 4.727 4.527 0.005 0.000 0.302 35 F C 1.584 177.314 175.800 -0.118 0.000 1.103 35 F CA -0.197 57.787 58.000 -0.026 0.000 1.340 35 F CB -0.376 38.607 39.000 -0.029 0.000 1.048 35 F HN -0.093 nan 8.300 nan 0.000 0.551 36 Q N 2.032 121.818 119.800 -0.024 0.000 3.026 36 Q HA 0.205 4.549 4.340 0.007 0.000 0.258 36 Q C -0.956 174.759 176.000 -0.474 0.000 1.388 36 Q CA -0.105 55.568 55.803 -0.217 0.000 1.000 36 Q CB 0.072 28.737 28.738 -0.122 0.000 1.634 36 Q HN 0.052 nan 8.270 nan 0.000 0.571 37 V N 4.240 123.882 119.914 -0.453 0.000 2.432 37 V HA 0.229 4.354 4.120 0.007 0.000 0.275 37 V C -0.446 175.360 176.094 -0.481 0.000 1.043 37 V CA -0.305 61.723 62.300 -0.453 0.000 0.925 37 V CB 0.521 31.974 31.823 -0.616 0.000 0.985 37 V HN 0.510 nan 8.190 nan 0.000 0.466 38 F N 5.224 125.249 119.950 0.126 0.000 2.309 38 F HA 0.477 5.008 4.527 0.008 0.000 0.366 38 F C 0.411 176.346 175.800 0.225 0.000 1.104 38 F CA -0.644 57.451 58.000 0.158 0.000 1.179 38 F CB 0.854 39.969 39.000 0.192 0.000 1.437 38 F HN 0.388 nan 8.300 nan 0.000 0.528 39 M N 3.076 122.803 119.600 0.211 0.000 2.250 39 M HA 0.199 4.683 4.480 0.007 0.000 0.325 39 M C 0.991 177.455 176.300 0.274 0.000 1.084 39 M CA 0.768 56.197 55.300 0.215 0.000 1.161 39 M CB 0.542 33.199 32.600 0.095 0.000 1.481 39 M HN 0.451 nan 8.290 nan 0.000 0.449 40 R N 0.534 121.187 120.500 0.255 0.000 2.428 40 R HA 0.336 4.681 4.340 0.007 0.000 0.193 40 R C -0.423 175.978 176.300 0.167 0.000 0.852 40 R CA 0.798 57.024 56.100 0.211 0.000 1.055 40 R CB 0.041 30.470 30.300 0.214 0.000 1.343 40 R HN 0.820 nan 8.270 nan 0.000 0.655 41 S N -0.039 115.761 115.700 0.167 0.000 2.537 41 S HA 0.626 5.100 4.470 0.007 0.000 0.271 41 S C -0.769 173.921 174.600 0.149 0.000 1.148 41 S CA -0.862 57.436 58.200 0.164 0.000 0.868 41 S CB 1.919 65.176 63.200 0.096 0.000 1.115 41 S HN 0.066 nan 8.310 nan 0.000 0.461 42 I N 1.422 122.109 120.570 0.195 0.000 2.478 42 I HA 0.485 4.660 4.170 0.007 0.000 0.287 42 I C -0.593 175.479 176.117 -0.075 0.000 1.042 42 I CA -0.323 60.963 61.300 -0.024 0.000 1.067 42 I CB 2.076 39.958 38.000 -0.197 0.000 1.233 42 I HN 0.788 nan 8.210 nan 0.000 0.431 43 E N 6.090 126.192 120.200 -0.163 0.000 2.176 43 E HA 0.463 4.817 4.350 0.007 0.000 0.267 43 E C -1.667 174.756 176.600 -0.295 0.000 0.893 43 E CA -0.687 55.681 56.400 -0.053 0.000 0.761 43 E CB 1.521 31.341 29.700 0.200 0.000 1.133 43 E HN 0.331 nan 8.360 nan 0.000 0.409 44 F N 2.962 122.925 119.950 0.022 0.000 2.371 44 F HA 0.177 4.708 4.527 0.006 0.000 0.363 44 F C 0.528 176.324 175.800 -0.007 0.000 1.122 44 F CA -0.667 57.303 58.000 -0.049 0.000 1.129 44 F CB 0.943 39.946 39.000 0.005 0.000 1.173 44 F HN 0.297 nan 8.300 nan 0.000 0.489 45 D N 3.812 124.241 120.400 0.050 0.000 2.499 45 D HA 0.091 4.735 4.640 0.007 0.000 0.225 45 D C 0.516 176.878 176.300 0.104 0.000 1.124 45 D CA -0.081 53.974 54.000 0.090 0.000 0.938 45 D CB 0.405 41.258 40.800 0.088 0.000 1.014 45 D HN 0.473 nan 8.370 nan 0.000 0.517 46 D N 2.113 122.590 120.400 0.128 0.000 2.219 46 D HA -0.152 4.492 4.640 0.007 0.000 0.205 46 D C 1.674 178.016 176.300 0.070 0.000 0.970 46 D CA 0.644 54.703 54.000 0.098 0.000 0.851 46 D CB 0.346 41.194 40.800 0.079 0.000 0.943 46 D HN 0.467 nan 8.370 nan 0.000 0.488 47 K N 0.682 121.127 120.400 0.075 0.000 2.057 47 K HA -0.141 4.184 4.320 0.007 0.000 0.207 47 K C 1.332 177.969 176.600 0.062 0.000 1.049 47 K CA 1.105 57.430 56.287 0.063 0.000 0.931 47 K CB 0.299 32.841 32.500 0.070 0.000 0.714 47 K HN -0.155 nan 8.250 nan 0.000 0.440 48 E N 0.180 120.426 120.200 0.077 0.000 2.481 48 E HA 0.082 4.437 4.350 0.007 0.000 0.198 48 E C -0.435 176.200 176.600 0.058 0.000 1.027 48 E CA 0.123 56.569 56.400 0.076 0.000 0.900 48 E CB 0.763 30.533 29.700 0.117 0.000 0.993 48 E HN 0.227 nan 8.360 nan 0.000 0.482 49 S N 0.739 116.471 115.700 0.053 0.000 3.706 49 S HA -0.204 4.271 4.470 0.007 0.000 0.363 49 S C 0.081 174.717 174.600 0.061 0.000 0.999 49 S CA 1.045 59.273 58.200 0.047 0.000 1.143 49 S CB -1.067 62.140 63.200 0.012 0.000 0.902 49 S HN 0.222 nan 8.310 nan 0.000 0.476 50 K N -0.624 119.796 120.400 0.032 0.000 2.480 50 K HA 0.793 5.117 4.320 0.007 0.000 0.258 50 K C -0.992 175.441 176.600 -0.278 0.000 0.990 50 K CA -0.784 55.452 56.287 -0.084 0.000 0.857 50 K CB 2.567 34.965 32.500 -0.171 0.000 1.384 50 K HN 0.060 nan 8.250 nan 0.000 0.446 51 V N 2.342 122.015 119.914 -0.402 0.000 2.709 51 V HA 0.530 4.654 4.120 0.007 0.000 0.308 51 V C -1.948 173.812 176.094 -0.558 0.000 1.062 51 V CA -0.504 61.432 62.300 -0.607 0.000 0.901 51 V CB 1.271 32.689 31.823 -0.675 0.000 1.003 51 V HN 0.650 nan 8.190 nan 0.000 0.425 52 Y N 6.417 126.619 120.300 -0.164 0.000 2.328 52 Y HA 0.732 5.286 4.550 0.007 0.000 0.336 52 Y C -0.331 175.500 175.900 -0.115 0.000 0.960 52 Y CA -0.905 57.139 58.100 -0.094 0.000 1.134 52 Y CB 1.755 40.178 38.460 -0.062 0.000 1.166 52 Y HN 0.431 nan 8.280 nan 0.000 0.464 53 L N 4.014 125.289 121.223 0.088 0.000 2.362 53 L HA 0.439 4.783 4.340 0.007 0.000 0.275 53 L C -0.500 176.426 176.870 0.092 0.000 0.998 53 L CA -0.515 54.368 54.840 0.073 0.000 0.820 53 L CB 1.765 43.880 42.059 0.093 0.000 1.270 53 L HN 0.659 nan 8.230 nan 0.000 0.415 54 N N 3.485 122.242 118.700 0.095 0.000 2.399 54 N HA 0.672 5.416 4.740 0.007 0.000 0.284 54 N C -1.599 173.960 175.510 0.081 0.000 1.025 54 N CA -0.270 52.766 53.050 -0.024 0.000 0.885 54 N CB 1.798 40.261 38.487 -0.040 0.000 1.339 54 N HN 0.490 nan 8.380 nan 0.000 0.487 55 F N 0.952 120.830 119.950 -0.120 0.000 2.741 55 F HA 0.632 5.162 4.527 0.006 0.000 0.313 55 F C -2.014 173.718 175.800 -0.113 0.000 1.153 55 F CA -1.139 56.829 58.000 -0.055 0.000 0.931 55 F CB 0.797 39.764 39.000 -0.054 0.000 1.335 55 F HN 0.067 nan 8.300 nan 0.000 0.460 56 F N 0.651 120.886 119.950 0.475 0.000 2.523 56 F HA 0.798 5.330 4.527 0.008 0.000 0.329 56 F C 0.392 176.583 175.800 0.653 0.000 1.061 56 F CA -0.787 57.484 58.000 0.452 0.000 0.967 56 F CB 2.025 41.210 39.000 0.308 0.000 1.218 56 F HN 0.718 nan 8.300 nan 0.000 0.480 57 S N 0.432 116.602 115.700 0.783 0.000 2.638 57 S HA 0.680 5.155 4.470 0.007 0.000 0.274 57 S C -1.480 173.430 174.600 0.517 0.000 1.157 57 S CA -0.840 57.722 58.200 0.603 0.000 0.826 57 S CB 1.529 65.025 63.200 0.494 0.000 1.139 57 S HN 0.566 nan 8.310 nan 0.000 0.474 58 K N 1.163 121.800 120.400 0.394 0.000 2.385 58 K HA 0.602 4.927 4.320 0.007 0.000 0.248 58 K C -1.345 175.375 176.600 0.200 0.000 0.955 58 K CA -0.803 55.651 56.287 0.279 0.000 0.816 58 K CB 1.953 34.604 32.500 0.253 0.000 1.250 58 K HN 0.525 nan 8.250 nan 0.000 0.434 59 E N 1.841 122.131 120.200 0.151 0.000 2.263 59 E HA 0.184 4.538 4.350 0.007 0.000 0.268 59 E C -1.065 175.582 176.600 0.079 0.000 0.884 59 E CA -0.736 55.729 56.400 0.109 0.000 0.766 59 E CB 1.470 31.232 29.700 0.104 0.000 1.196 59 E HN 0.554 nan 8.360 nan 0.000 0.416 60 N N 1.909 120.647 118.700 0.064 0.000 2.714 60 N HA -0.266 4.478 4.740 0.007 0.000 0.252 60 N C 0.800 176.336 175.510 0.043 0.000 1.014 60 N CA 1.403 54.481 53.050 0.047 0.000 0.735 60 N CB -1.057 37.452 38.487 0.037 0.000 0.924 60 N HN 1.080 nan 8.380 nan 0.000 0.540 61 G N -1.231 107.600 108.800 0.052 0.000 2.302 61 G HA2 -0.367 3.597 3.960 0.007 0.000 0.263 61 G HA3 -0.367 3.597 3.960 0.007 0.000 0.263 61 G C 0.244 175.165 174.900 0.034 0.000 0.995 61 G CA 0.674 45.799 45.100 0.041 0.000 0.622 61 G HN 0.587 nan 8.290 nan 0.000 0.538 62 I N 1.516 122.112 120.570 0.044 0.000 2.532 62 I HA 0.581 4.756 4.170 0.007 0.000 0.292 62 I C 0.674 176.839 176.117 0.079 0.000 1.014 62 I CA -1.092 60.230 61.300 0.037 0.000 1.340 62 I CB 1.107 39.127 38.000 0.033 0.000 1.422 62 I HN 0.202 nan 8.210 nan 0.000 0.528 63 c N 6.764 125.401 118.600 0.061 0.000 2.373 63 c HA 0.369 4.943 4.570 0.007 0.000 0.354 63 c C 0.018 174.262 174.090 0.257 0.000 1.249 63 c CA -0.505 55.911 56.329 0.146 0.000 1.784 63 c CB -1.304 41.175 42.510 -0.051 0.000 2.408 63 c HN 0.671 nan 8.230 nan 0.000 0.542 64 E N 1.644 122.030 120.200 0.309 0.000 2.191 64 E HA 0.358 4.713 4.350 0.007 0.000 0.278 64 E C -0.473 176.169 176.600 0.070 0.000 0.972 64 E CA -0.330 56.153 56.400 0.137 0.000 0.804 64 E CB 1.668 31.411 29.700 0.070 0.000 1.110 64 E HN 0.676 nan 8.360 nan 0.000 0.394 65 E N 2.705 122.719 120.200 -0.309 0.000 2.191 65 E HA 0.351 4.705 4.350 0.007 0.000 0.278 65 E C -1.391 174.699 176.600 -0.849 0.000 0.972 65 E CA -0.548 55.433 56.400 -0.697 0.000 0.804 65 E CB 0.715 29.945 29.700 -0.784 0.000 1.110 65 E HN 0.269 nan 8.360 nan 0.000 0.394 66 F N 1.324 120.826 119.950 -0.747 0.000 2.551 66 F HA 0.381 4.912 4.527 0.007 0.000 0.316 66 F C -0.107 175.280 175.800 -0.688 0.000 1.089 66 F CA -0.754 56.798 58.000 -0.748 0.000 0.915 66 F CB 2.440 40.772 39.000 -1.112 0.000 1.186 66 F HN 0.199 nan 8.300 nan 0.000 0.456 67 S N 3.884 119.449 115.700 -0.225 0.000 2.718 67 S HA 0.645 5.120 4.470 0.007 0.000 0.294 67 S C -0.682 173.902 174.600 -0.027 0.000 1.157 67 S CA -0.575 57.541 58.200 -0.141 0.000 1.121 67 S CB 0.380 63.505 63.200 -0.126 0.000 1.015 67 S HN 0.383 nan 8.310 nan 0.000 0.479 68 L N 3.161 124.399 121.223 0.025 0.000 2.332 68 L HA 0.695 5.039 4.340 0.007 0.000 0.269 68 L C -0.656 176.303 176.870 0.149 0.000 1.016 68 L CA -1.077 53.826 54.840 0.105 0.000 0.809 68 L CB 1.345 43.491 42.059 0.145 0.000 1.280 68 L HN 0.468 nan 8.230 nan 0.000 0.447 69 I N 0.634 121.303 120.570 0.165 0.000 2.439 69 I HA 0.465 4.640 4.170 0.007 0.000 0.285 69 I C 0.160 176.366 176.117 0.148 0.000 1.021 69 I CA -0.269 61.149 61.300 0.196 0.000 1.091 69 I CB 1.894 40.027 38.000 0.221 0.000 1.242 69 I HN 0.602 nan 8.210 nan 0.000 0.439 70 G N 2.978 111.842 108.800 0.108 0.000 2.441 70 G HA2 0.691 4.655 3.960 0.007 0.000 0.334 70 G HA3 0.691 4.655 3.960 0.007 0.000 0.334 70 G C -0.554 174.417 174.900 0.118 0.000 1.161 70 G CA -0.475 44.705 45.100 0.135 0.000 0.935 70 G HN 0.505 nan 8.290 nan 0.000 0.488 71 T N -1.421 113.211 114.554 0.131 0.000 2.797 71 T HA 0.516 4.871 4.350 0.007 0.000 0.279 71 T C -0.117 174.628 174.700 0.074 0.000 0.991 71 T CA -0.838 61.321 62.100 0.099 0.000 0.979 71 T CB 1.945 70.844 68.868 0.053 0.000 0.943 71 T HN 0.469 nan 8.240 nan 0.000 0.444 72 K N 2.599 123.018 120.400 0.032 0.000 2.401 72 K HA 0.170 4.494 4.320 0.007 0.000 0.278 72 K C 0.155 176.612 176.600 -0.237 0.000 1.018 72 K CA -0.229 55.882 56.287 -0.295 0.000 0.981 72 K CB 0.411 32.746 32.500 -0.274 0.000 0.933 72 K HN 0.613 nan 8.250 nan 0.000 0.477 73 Q N 1.995 121.601 119.800 -0.324 0.000 2.495 73 Q HA 0.181 4.525 4.340 0.007 0.000 0.283 73 Q C -0.762 175.119 176.000 -0.197 0.000 1.097 73 Q CA -1.054 54.631 55.803 -0.197 0.000 0.836 73 Q CB 0.879 29.524 28.738 -0.154 0.000 1.426 73 Q HN 0.542 nan 8.270 nan 0.000 0.459 74 E N 0.684 120.805 120.200 -0.131 0.000 2.892 74 E HA 0.067 4.421 4.350 0.007 0.000 0.273 74 E C 0.762 177.282 176.600 -0.133 0.000 0.921 74 E CA 2.028 58.361 56.400 -0.112 0.000 0.968 74 E CB -0.230 29.423 29.700 -0.079 0.000 0.941 74 E HN 0.755 nan 8.360 nan 0.000 0.492 75 G N 4.250 112.979 108.800 -0.118 0.000 2.536 75 G HA2 -0.346 3.618 3.960 0.007 0.000 0.277 75 G HA3 -0.346 3.618 3.960 0.007 0.000 0.277 75 G C 0.338 175.137 174.900 -0.168 0.000 1.155 75 G CA 0.237 45.267 45.100 -0.118 0.000 0.960 75 G HN 0.637 nan 8.290 nan 0.000 0.544 76 N N 1.475 120.061 118.700 -0.191 0.000 2.622 76 N HA 0.351 5.095 4.740 0.007 0.000 0.304 76 N C 0.002 175.309 175.510 -0.339 0.000 1.844 76 N CA 0.694 53.588 53.050 -0.261 0.000 0.886 76 N CB 0.717 39.115 38.487 -0.149 0.000 1.366 76 N HN 0.943 nan 8.380 nan 0.000 0.491 77 T N -2.001 112.306 114.554 -0.412 0.000 2.952 77 T HA 0.574 4.928 4.350 0.007 0.000 0.286 77 T C -0.699 173.591 174.700 -0.682 0.000 1.024 77 T CA -0.316 61.550 62.100 -0.389 0.000 1.029 77 T CB 1.661 70.395 68.868 -0.223 0.000 1.094 77 T HN -0.006 nan 8.240 nan 0.000 0.515 78 Y N -0.404 119.600 120.300 -0.493 0.000 2.492 78 Y HA 0.501 5.055 4.550 0.006 0.000 0.346 78 Y C -0.226 175.428 175.900 -0.409 0.000 0.997 78 Y CA -1.096 56.676 58.100 -0.547 0.000 1.025 78 Y CB 2.095 39.993 38.460 -0.936 0.000 1.263 78 Y HN 0.787 nan 8.280 nan 0.000 0.454 79 D N 2.070 122.459 120.400 -0.019 0.000 2.278 79 D HA 0.548 5.193 4.640 0.007 0.000 0.245 79 D C -1.688 174.699 176.300 0.144 0.000 1.052 79 D CA -0.266 53.768 54.000 0.057 0.000 0.834 79 D CB 2.202 43.024 40.800 0.036 0.000 1.194 79 D HN 0.480 nan 8.370 nan 0.000 0.481 80 V N 3.317 123.355 119.914 0.208 0.000 3.000 80 V HA 0.362 4.486 4.120 0.007 0.000 0.300 80 V C -1.488 174.741 176.094 0.225 0.000 1.251 80 V CA -0.817 61.620 62.300 0.229 0.000 0.972 80 V CB 2.217 34.221 31.823 0.303 0.000 1.065 80 V HN 0.628 nan 8.190 nan 0.000 0.431 81 N N 4.433 123.252 118.700 0.198 0.000 2.455 81 N HA 0.674 5.418 4.740 0.007 0.000 0.280 81 N C -1.805 173.866 175.510 0.267 0.000 1.055 81 N CA -0.299 52.867 53.050 0.193 0.000 0.961 81 N CB 1.181 39.752 38.487 0.140 0.000 1.121 81 N HN 0.688 nan 8.380 nan 0.000 0.476 82 Y N 1.702 122.048 120.300 0.077 0.000 2.294 82 Y HA 0.330 4.884 4.550 0.007 0.000 0.316 82 Y C -0.685 175.200 175.900 -0.025 0.000 1.265 82 Y CA -0.783 57.312 58.100 -0.007 0.000 1.149 82 Y CB 0.436 38.868 38.460 -0.047 0.000 1.293 82 Y HN 0.728 nan 8.280 nan 0.000 0.416 83 A N 3.330 125.810 122.820 -0.566 0.000 2.665 83 A HA 0.179 4.504 4.320 0.007 0.000 0.301 83 A C 1.444 179.001 177.584 -0.044 0.000 1.509 83 A CA 2.223 54.025 52.037 -0.392 0.000 0.789 83 A CB -2.037 16.565 19.000 -0.664 0.000 1.024 83 A HN 2.735 nan 8.150 nan 0.000 0.460 84 G N -1.215 107.590 108.800 0.007 0.000 2.342 84 G HA2 0.332 4.297 3.960 0.007 0.000 0.220 84 G HA3 0.332 4.297 3.960 0.007 0.000 0.220 84 G C -0.665 174.301 174.900 0.111 0.000 1.243 84 G CA 0.287 45.428 45.100 0.069 0.000 1.083 84 G HN 2.126 nan 8.290 nan 0.000 0.500 85 N N 0.600 119.366 118.700 0.110 0.000 2.421 85 N HA 0.609 5.353 4.740 0.007 0.000 0.285 85 N C -0.572 175.025 175.510 0.147 0.000 1.027 85 N CA -0.452 52.670 53.050 0.120 0.000 0.918 85 N CB 0.931 39.468 38.487 0.083 0.000 1.152 85 N HN 0.680 nan 8.380 nan 0.000 0.485 86 N N 1.462 120.273 118.700 0.186 0.000 2.269 86 N HA 0.438 5.183 4.740 0.007 0.000 0.304 86 N C -1.366 174.270 175.510 0.209 0.000 1.072 86 N CA -0.738 52.443 53.050 0.218 0.000 0.802 86 N CB 1.941 40.616 38.487 0.313 0.000 1.348 86 N HN 0.426 nan 8.380 nan 0.000 0.484 87 K N 1.816 122.326 120.400 0.184 0.000 2.579 87 K HA 0.395 4.719 4.320 0.007 0.000 0.250 87 K C -1.459 175.253 176.600 0.188 0.000 0.952 87 K CA -0.600 55.760 56.287 0.121 0.000 0.857 87 K CB 1.042 33.572 32.500 0.049 0.000 1.123 87 K HN 0.546 nan 8.250 nan 0.000 0.433 88 F N 0.267 120.276 119.950 0.099 0.000 2.631 88 F HA 0.810 5.341 4.527 0.007 0.000 0.328 88 F C -0.718 175.168 175.800 0.143 0.000 1.067 88 F CA -1.307 56.749 58.000 0.094 0.000 0.969 88 F CB 0.964 40.011 39.000 0.078 0.000 1.332 88 F HN 0.109 nan 8.300 nan 0.000 0.490 89 V N -0.910 119.198 119.914 0.322 0.000 3.007 89 V HA 0.669 4.793 4.120 0.007 0.000 0.311 89 V C -1.017 175.255 176.094 0.297 0.000 1.120 89 V CA -1.179 61.254 62.300 0.221 0.000 0.980 89 V CB 1.219 33.093 31.823 0.085 0.000 1.033 89 V HN 0.846 nan 8.190 nan 0.000 0.429 90 V N 3.095 123.146 119.914 0.228 0.000 2.313 90 V HA 0.158 4.282 4.120 0.007 0.000 0.252 90 V C 1.541 177.684 176.094 0.082 0.000 1.112 90 V CA 0.577 62.960 62.300 0.138 0.000 0.984 90 V CB -0.380 31.463 31.823 0.033 0.000 1.157 90 V HN 1.064 nan 8.190 nan 0.000 0.493 91 S N 2.971 118.735 115.700 0.107 0.000 2.383 91 S HA -0.119 4.356 4.470 0.007 0.000 0.229 91 S C 0.307 175.002 174.600 0.160 0.000 1.030 91 S CA 1.535 59.798 58.200 0.105 0.000 1.002 91 S CB -0.128 63.130 63.200 0.098 0.000 0.829 91 S HN 0.753 nan 8.310 nan 0.000 0.467 92 Y N -0.262 120.038 120.300 -0.000 0.000 2.513 92 Y HA 0.584 5.138 4.550 0.007 0.000 0.340 92 Y C -1.377 174.504 175.900 -0.031 0.000 1.055 92 Y CA -1.177 56.919 58.100 -0.007 0.000 1.020 92 Y CB 1.147 39.614 38.460 0.011 0.000 1.301 92 Y HN -0.010 nan 8.280 nan 0.000 0.453 93 A N 3.566 125.933 122.820 -0.755 0.000 2.459 93 A HA 0.783 5.108 4.320 0.007 0.000 0.296 93 A C -1.217 175.979 177.584 -0.647 0.000 1.039 93 A CA 0.087 51.783 52.037 -0.568 0.000 0.698 93 A CB 1.131 19.943 19.000 -0.313 0.000 1.261 93 A HN 1.267 nan 8.150 nan 0.000 0.405 94 S N 0.840 116.326 115.700 -0.358 0.000 2.903 94 S HA 0.541 5.015 4.470 0.007 0.000 0.314 94 S C 0.304 174.966 174.600 0.103 0.000 1.177 94 S CA -0.207 57.910 58.200 -0.138 0.000 0.859 94 S CB 0.717 63.882 63.200 -0.057 0.000 1.265 94 S HN 0.569 nan 8.310 nan 0.000 0.584 95 E N 0.531 120.797 120.200 0.111 0.000 2.274 95 E HA -0.019 4.335 4.350 0.007 0.000 0.194 95 E C 1.268 177.972 176.600 0.173 0.000 0.996 95 E CA 1.482 57.965 56.400 0.138 0.000 0.840 95 E CB -0.138 29.606 29.700 0.074 0.000 0.772 95 E HN 0.818 nan 8.360 nan 0.000 0.491 96 T N -2.781 111.897 114.554 0.206 0.000 2.985 96 T HA 0.511 4.865 4.350 0.007 0.000 0.254 96 T C 0.319 175.228 174.700 0.348 0.000 1.021 96 T CA 0.017 62.247 62.100 0.217 0.000 0.957 96 T CB 0.844 69.805 68.868 0.156 0.000 1.047 96 T HN 0.087 nan 8.240 nan 0.000 0.511 97 A N 0.488 123.537 122.820 0.382 0.000 2.594 97 A HA 0.759 5.084 4.320 0.007 0.000 0.295 97 A C -2.188 175.420 177.584 0.040 0.000 1.071 97 A CA -0.780 51.449 52.037 0.321 0.000 0.685 97 A CB 1.456 20.633 19.000 0.295 0.000 1.285 97 A HN 0.234 nan 8.150 nan 0.000 0.405 98 L N 1.265 122.383 121.223 -0.175 0.000 2.385 98 L HA 0.700 5.044 4.340 0.007 0.000 0.273 98 L C -1.062 175.759 176.870 -0.082 0.000 0.990 98 L CA -0.148 54.485 54.840 -0.345 0.000 0.821 98 L CB 1.569 43.092 42.059 -0.894 0.000 1.279 98 L HN 0.615 nan 8.230 nan 0.000 0.412 99 I N 5.356 125.955 120.570 0.049 0.000 2.410 99 I HA 0.455 4.629 4.170 0.007 0.000 0.286 99 I C -0.602 175.573 176.117 0.097 0.000 1.009 99 I CA -0.324 61.058 61.300 0.136 0.000 1.111 99 I CB 1.554 39.703 38.000 0.248 0.000 1.262 99 I HN 0.403 nan 8.210 nan 0.000 0.443 100 I N 4.655 125.268 120.570 0.071 0.000 2.441 100 I HA 0.351 4.525 4.170 0.007 0.000 0.295 100 I C -0.139 176.027 176.117 0.083 0.000 0.994 100 I CA -0.299 61.042 61.300 0.068 0.000 1.144 100 I CB 2.017 39.983 38.000 -0.057 0.000 1.314 100 I HN 0.458 nan 8.210 nan 0.000 0.445 101 S N 5.744 121.513 115.700 0.116 0.000 2.498 101 S HA 0.367 4.842 4.470 0.007 0.000 0.317 101 S C -0.630 174.045 174.600 0.125 0.000 1.090 101 S CA -0.730 57.521 58.200 0.084 0.000 1.089 101 S CB 0.877 64.116 63.200 0.065 0.000 0.997 101 S HN 0.635 nan 8.310 nan 0.000 0.470 102 N N 3.329 122.066 118.700 0.062 0.000 2.258 102 N HA 0.504 5.248 4.740 0.007 0.000 0.299 102 N C -1.502 174.014 175.510 0.010 0.000 1.047 102 N CA -0.490 52.611 53.050 0.085 0.000 0.814 102 N CB 1.106 39.608 38.487 0.025 0.000 1.413 102 N HN 0.464 nan 8.380 nan 0.000 0.478 103 I N 2.757 123.353 120.570 0.043 0.000 2.354 103 I HA 0.206 4.381 4.170 0.007 0.000 0.286 103 I C -0.152 175.971 176.117 0.009 0.000 1.007 103 I CA -0.723 60.578 61.300 0.001 0.000 1.167 103 I CB 1.308 39.315 38.000 0.011 0.000 1.320 103 I HN 0.439 nan 8.210 nan 0.000 0.458 104 N N 6.376 125.047 118.700 -0.049 0.000 2.399 104 N HA 0.433 5.178 4.740 0.007 0.000 0.295 104 N C -1.544 173.965 175.510 -0.002 0.000 1.048 104 N CA -0.316 52.724 53.050 -0.015 0.000 0.886 104 N CB 2.345 40.759 38.487 -0.122 0.000 1.185 104 N HN 0.245 nan 8.380 nan 0.000 0.487 105 V N 4.010 123.947 119.914 0.039 0.000 2.376 105 V HA 0.133 4.257 4.120 0.007 0.000 0.287 105 V C -0.023 176.099 176.094 0.047 0.000 1.015 105 V CA -0.871 61.447 62.300 0.031 0.000 0.834 105 V CB 1.090 32.931 31.823 0.029 0.000 1.001 105 V HN 0.787 nan 8.190 nan 0.000 0.428 106 D N 2.767 123.192 120.400 0.041 0.000 2.414 106 D HA 0.026 4.671 4.640 0.007 0.000 0.259 106 D C 1.181 177.500 176.300 0.032 0.000 1.269 106 D CA -0.406 53.622 54.000 0.046 0.000 1.028 106 D CB 0.766 41.594 40.800 0.047 0.000 1.093 106 D HN 0.508 nan 8.370 nan 0.000 0.545 107 E N -0.728 119.487 120.200 0.025 0.000 2.130 107 E HA -0.270 4.084 4.350 0.007 0.000 0.196 107 E C 1.083 177.693 176.600 0.017 0.000 0.998 107 E CA 1.376 57.787 56.400 0.019 0.000 0.806 107 E CB 0.053 29.761 29.700 0.013 0.000 0.738 107 E HN 0.436 nan 8.360 nan 0.000 0.459 108 E N -1.260 118.950 120.200 0.016 0.000 2.502 108 E HA 0.112 4.466 4.350 0.007 0.000 0.194 108 E C 0.949 177.556 176.600 0.012 0.000 1.062 108 E CA 0.627 57.035 56.400 0.013 0.000 0.867 108 E CB 0.513 30.220 29.700 0.011 0.000 0.888 108 E HN 0.447 nan 8.360 nan 0.000 0.510 109 G N 1.141 109.950 108.800 0.014 0.000 2.179 109 G HA2 -0.312 3.652 3.960 0.007 0.000 0.260 109 G HA3 -0.312 3.652 3.960 0.007 0.000 0.260 109 G C -0.067 174.838 174.900 0.008 0.000 0.977 109 G CA 0.165 45.272 45.100 0.012 0.000 0.641 109 G HN 0.360 nan 8.290 nan 0.000 0.533 110 D N 0.785 121.190 120.400 0.008 0.000 2.383 110 D HA 0.379 5.023 4.640 0.007 0.000 0.252 110 D C 0.511 176.810 176.300 -0.002 0.000 1.166 110 D CA 0.116 54.117 54.000 0.003 0.000 0.879 110 D CB 0.559 41.362 40.800 0.004 0.000 1.164 110 D HN 0.376 nan 8.370 nan 0.000 0.462 111 K N 2.369 122.763 120.400 -0.010 0.000 2.211 111 K HA 0.361 4.686 4.320 0.007 0.000 0.275 111 K C -0.989 175.588 176.600 -0.037 0.000 1.024 111 K CA -0.423 55.853 56.287 -0.019 0.000 0.887 111 K CB 0.731 33.221 32.500 -0.016 0.000 1.084 111 K HN 0.308 nan 8.250 nan 0.000 0.463 112 T N 4.971 119.486 114.554 -0.064 0.000 2.824 112 T HA 0.436 4.790 4.350 0.007 0.000 0.282 112 T C -0.327 174.299 174.700 -0.124 0.000 0.993 112 T CA -0.628 61.412 62.100 -0.100 0.000 0.967 112 T CB 0.715 69.495 68.868 -0.147 0.000 0.960 112 T HN 0.442 nan 8.240 nan 0.000 0.441 113 I N 4.425 124.932 120.570 -0.104 0.000 2.392 113 I HA 0.612 4.786 4.170 0.007 0.000 0.295 113 I C 0.220 176.266 176.117 -0.118 0.000 0.985 113 I CA -0.656 60.586 61.300 -0.095 0.000 1.221 113 I CB 1.050 39.012 38.000 -0.065 0.000 1.366 113 I HN 0.525 nan 8.210 nan 0.000 0.467 114 M N 3.524 123.053 119.600 -0.117 0.000 2.569 114 M HA 0.760 5.244 4.480 0.007 0.000 0.279 114 M C -1.035 175.239 176.300 -0.043 0.000 1.253 114 M CA -0.619 54.617 55.300 -0.106 0.000 0.867 114 M CB 2.433 34.915 32.600 -0.196 0.000 1.727 114 M HN 0.525 nan 8.290 nan 0.000 0.467 115 T N -1.477 113.088 114.554 0.018 0.000 2.906 115 T HA 0.928 5.283 4.350 0.007 0.000 0.295 115 T C -0.388 174.467 174.700 0.258 0.000 1.061 115 T CA -0.578 61.588 62.100 0.110 0.000 1.000 115 T CB 2.122 71.022 68.868 0.053 0.000 1.103 115 T HN 1.124 nan 8.240 nan 0.000 0.486 116 G N 0.717 109.674 108.800 0.260 0.000 2.719 116 G HA2 0.579 4.543 3.960 0.007 0.000 0.298 116 G HA3 0.579 4.543 3.960 0.007 0.000 0.298 116 G C -1.930 173.000 174.900 0.050 0.000 1.411 116 G CA -0.823 44.353 45.100 0.126 0.000 0.991 116 G HN 0.879 nan 8.290 nan 0.000 0.509 117 L N 2.308 123.383 121.223 -0.247 0.000 2.287 117 L HA 0.765 5.109 4.340 0.007 0.000 0.287 117 L C -0.742 176.073 176.870 -0.092 0.000 1.022 117 L CA -0.725 53.996 54.840 -0.198 0.000 0.814 117 L CB 1.052 42.816 42.059 -0.492 0.000 1.217 117 L HN 0.414 nan 8.230 nan 0.000 0.420 118 L N 4.771 125.986 121.223 -0.015 0.000 2.330 118 L HA 0.967 5.312 4.340 0.007 0.000 0.271 118 L C 0.444 177.492 176.870 0.297 0.000 1.013 118 L CA -0.591 54.309 54.840 0.099 0.000 0.816 118 L CB 1.719 43.797 42.059 0.032 0.000 1.287 118 L HN 0.762 nan 8.230 nan 0.000 0.435 119 G N 0.319 109.363 108.800 0.405 0.000 2.866 119 G HA2 0.409 4.374 3.960 0.007 0.000 0.289 119 G HA3 0.409 4.374 3.960 0.007 0.000 0.289 119 G C -0.303 174.742 174.900 0.241 0.000 1.396 119 G CA -0.391 44.941 45.100 0.387 0.000 0.848 119 G HN 0.403 nan 8.290 nan 0.000 0.515 120 K N -0.381 120.048 120.400 0.049 0.000 2.374 120 K HA 0.322 4.647 4.320 0.007 0.000 0.196 120 K C 0.977 177.556 176.600 -0.035 0.000 1.023 120 K CA 0.707 56.927 56.287 -0.112 0.000 1.103 120 K CB 1.171 33.553 32.500 -0.196 0.000 0.848 120 K HN 0.757 nan 8.250 nan 0.000 0.528 121 G N -0.281 108.532 108.800 0.022 0.000 2.649 121 G HA2 -0.069 3.895 3.960 0.007 0.000 0.078 121 G HA3 -0.069 3.895 3.960 0.007 0.000 0.078 121 G C 0.241 175.161 174.900 0.033 0.000 1.110 121 G CA -0.091 45.021 45.100 0.020 0.000 1.269 121 G HN -0.061 nan 8.290 nan 0.000 0.581 122 T N 1.110 115.679 114.554 0.025 0.000 2.990 122 T HA 0.273 4.627 4.350 0.007 0.000 0.250 122 T C -0.387 174.336 174.700 0.037 0.000 1.041 122 T CA 0.360 62.475 62.100 0.025 0.000 1.010 122 T CB 0.324 69.200 68.868 0.013 0.000 1.003 122 T HN 0.256 nan 8.240 nan 0.000 0.499 123 D N 2.265 122.689 120.400 0.040 0.000 2.456 123 D HA 0.337 4.982 4.640 0.007 0.000 0.219 123 D C -0.397 175.943 176.300 0.066 0.000 1.126 123 D CA -0.160 53.869 54.000 0.048 0.000 0.890 123 D CB 0.756 41.578 40.800 0.037 0.000 1.025 123 D HN 0.355 nan 8.370 nan 0.000 0.511 124 I N 1.931 122.551 120.570 0.083 0.000 2.396 124 I HA 0.028 4.203 4.170 0.007 0.000 0.289 124 I C 1.105 177.272 176.117 0.083 0.000 1.056 124 I CA -0.323 61.037 61.300 0.101 0.000 1.365 124 I CB 0.740 38.826 38.000 0.143 0.000 1.407 124 I HN 0.003 nan 8.210 nan 0.000 0.509 125 E N 5.370 125.619 120.200 0.081 0.000 2.360 125 E HA -0.007 4.348 4.350 0.007 0.000 0.269 125 E C 0.145 176.777 176.600 0.053 0.000 1.022 125 E CA -0.445 55.995 56.400 0.066 0.000 0.887 125 E CB 0.974 30.718 29.700 0.073 0.000 0.990 125 E HN 0.502 nan 8.360 nan 0.000 0.426 126 D N 2.487 122.910 120.400 0.038 0.000 2.158 126 D HA -0.202 4.442 4.640 0.007 0.000 0.197 126 D C 1.549 177.857 176.300 0.013 0.000 0.995 126 D CA 1.531 55.544 54.000 0.022 0.000 0.846 126 D CB 0.099 40.910 40.800 0.017 0.000 0.941 126 D HN 0.500 nan 8.370 nan 0.000 0.456 127 Q N 0.147 119.959 119.800 0.019 0.000 2.167 127 Q HA -0.108 4.236 4.340 0.007 0.000 0.202 127 Q C 1.403 177.401 176.000 -0.003 0.000 0.970 127 Q CA 0.825 56.630 55.803 0.003 0.000 0.855 127 Q CB 0.102 28.848 28.738 0.013 0.000 0.911 127 Q HN 0.288 nan 8.270 nan 0.000 0.438 128 D N 0.925 121.348 120.400 0.038 0.000 2.123 128 D HA -0.104 4.541 4.640 0.007 0.000 0.200 128 D C 1.841 178.175 176.300 0.056 0.000 0.976 128 D CA 0.536 54.574 54.000 0.062 0.000 0.831 128 D CB -0.135 40.741 40.800 0.127 0.000 0.974 128 D HN 0.131 nan 8.370 nan 0.000 0.469 129 L N 0.982 122.226 121.223 0.034 0.000 2.046 129 L HA -0.217 4.128 4.340 0.007 0.000 0.208 129 L C 2.301 179.194 176.870 0.039 0.000 1.077 129 L CA 1.618 56.462 54.840 0.006 0.000 0.747 129 L CB -0.127 41.885 42.059 -0.079 0.000 0.896 129 L HN -0.052 nan 8.230 nan 0.000 0.432 130 E N 0.591 120.787 120.200 -0.007 0.000 2.051 130 E HA -0.298 4.056 4.350 0.007 0.000 0.192 130 E C 2.073 178.638 176.600 -0.057 0.000 0.991 130 E CA 1.612 57.991 56.400 -0.035 0.000 0.799 130 E CB -0.076 29.599 29.700 -0.041 0.000 0.748 130 E HN 0.138 nan 8.360 nan 0.000 0.449 131 K N -0.383 119.971 120.400 -0.076 0.000 2.097 131 K HA -0.114 4.211 4.320 0.007 0.000 0.206 131 K C 1.900 178.456 176.600 -0.073 0.000 1.049 131 K CA 1.350 57.550 56.287 -0.146 0.000 0.933 131 K CB -0.783 31.527 32.500 -0.316 0.000 0.717 131 K HN 0.275 nan 8.250 nan 0.000 0.442 132 F N 1.337 121.214 119.950 -0.121 0.000 2.102 132 F HA -0.177 4.354 4.527 0.007 0.000 0.298 132 F C 1.517 177.263 175.800 -0.091 0.000 1.105 132 F CA 1.795 59.744 58.000 -0.085 0.000 1.239 132 F CB -0.177 38.780 39.000 -0.072 0.000 0.991 132 F HN -0.059 nan 8.300 nan 0.000 0.474 133 K N 0.230 120.459 120.400 -0.285 0.000 2.103 133 K HA -0.191 4.133 4.320 0.007 0.000 0.207 133 K C 1.974 178.399 176.600 -0.291 0.000 1.048 133 K CA 1.992 58.065 56.287 -0.357 0.000 0.930 133 K CB -0.331 32.072 32.500 -0.162 0.000 0.716 133 K HN 0.438 nan 8.250 nan 0.000 0.444 134 E N 0.422 120.501 120.200 -0.201 0.000 2.072 134 E HA -0.151 4.204 4.350 0.007 0.000 0.191 134 E C 2.037 178.533 176.600 -0.173 0.000 0.985 134 E CA 1.202 57.505 56.400 -0.162 0.000 0.801 134 E CB -0.028 29.596 29.700 -0.126 0.000 0.750 134 E HN 0.028 nan 8.360 nan 0.000 0.452 135 V N 1.331 121.131 119.914 -0.190 0.000 2.490 135 V HA -0.240 3.884 4.120 0.007 0.000 0.250 135 V C 2.250 178.219 176.094 -0.209 0.000 1.061 135 V CA 2.043 64.249 62.300 -0.158 0.000 1.064 135 V CB -0.691 31.072 31.823 -0.099 0.000 0.670 135 V HN 0.338 nan 8.190 nan 0.000 0.461 136 T N -0.489 113.847 114.554 -0.363 0.000 2.708 136 T HA -0.221 4.133 4.350 0.007 0.000 0.266 136 T C 2.066 176.636 174.700 -0.216 0.000 1.037 136 T CA 1.734 63.620 62.100 -0.356 0.000 1.146 136 T CB -0.233 68.282 68.868 -0.588 0.000 0.865 136 T HN 0.383 nan 8.240 nan 0.000 0.435 137 R N 0.862 121.242 120.500 -0.200 0.000 2.081 137 R HA -0.137 4.207 4.340 0.007 0.000 0.235 137 R C 2.453 178.692 176.300 -0.102 0.000 1.131 137 R CA 1.744 57.765 56.100 -0.132 0.000 0.960 137 R CB -0.188 30.041 30.300 -0.118 0.000 0.856 137 R HN 0.296 nan 8.270 nan 0.000 0.436 138 E N 0.534 120.673 120.200 -0.102 0.000 2.209 138 E HA -0.179 4.175 4.350 0.007 0.000 0.196 138 E C 0.863 177.423 176.600 -0.067 0.000 0.993 138 E CA 1.736 58.091 56.400 -0.075 0.000 0.819 138 E CB -0.161 29.497 29.700 -0.070 0.000 0.745 138 E HN 0.424 nan 8.360 nan 0.000 0.477 139 N N -1.030 117.623 118.700 -0.079 0.000 2.461 139 N HA 0.114 4.859 4.740 0.007 0.000 0.188 139 N C 0.554 176.027 175.510 -0.062 0.000 1.134 139 N CA 0.543 53.554 53.050 -0.065 0.000 0.878 139 N CB 0.513 38.957 38.487 -0.072 0.000 0.972 139 N HN 0.314 nan 8.380 nan 0.000 0.456 140 G N 0.562 109.323 108.800 -0.065 0.000 2.143 140 G HA2 -0.272 3.692 3.960 0.007 0.000 0.249 140 G HA3 -0.272 3.692 3.960 0.007 0.000 0.249 140 G C -0.018 174.847 174.900 -0.059 0.000 0.981 140 G CA -0.226 44.841 45.100 -0.056 0.000 0.665 140 G HN 0.256 nan 8.290 nan 0.000 0.528 141 I N 1.744 122.269 120.570 -0.075 0.000 2.331 141 I HA 0.314 4.489 4.170 0.007 0.000 0.292 141 I C -1.803 174.271 176.117 -0.072 0.000 0.998 141 I CA -2.450 58.806 61.300 -0.072 0.000 1.267 141 I CB 1.433 39.381 38.000 -0.087 0.000 1.386 141 I HN -0.139 nan 8.210 nan 0.000 0.476 142 P HA 0.005 nan 4.420 nan 0.000 0.267 142 P C 0.373 177.646 177.300 -0.045 0.000 1.200 142 P CA -0.146 62.928 63.100 -0.043 0.000 0.772 142 P CB 0.579 32.263 31.700 -0.026 0.000 0.855 143 E N 1.700 121.873 120.200 -0.045 0.000 2.265 143 E HA -0.178 4.176 4.350 0.007 0.000 0.196 143 E C 1.111 177.708 176.600 -0.005 0.000 0.996 143 E CA 1.293 57.669 56.400 -0.040 0.000 0.832 143 E CB -0.115 29.560 29.700 -0.042 0.000 0.756 143 E HN 0.537 nan 8.360 nan 0.000 0.491 144 E N 0.319 120.519 120.200 -0.000 0.000 2.347 144 E HA -0.015 4.340 4.350 0.007 0.000 0.196 144 E C 0.756 177.372 176.600 0.027 0.000 1.008 144 E CA 0.300 56.710 56.400 0.016 0.000 0.852 144 E CB -0.154 29.552 29.700 0.010 0.000 0.783 144 E HN 0.264 nan 8.360 nan 0.000 0.505 145 N N 0.252 118.963 118.700 0.018 0.000 2.327 145 N HA 0.157 4.902 4.740 0.007 0.000 0.231 145 N C -0.532 175.013 175.510 0.059 0.000 1.130 145 N CA -0.095 52.972 53.050 0.027 0.000 0.845 145 N CB 0.492 38.982 38.487 0.006 0.000 1.073 145 N HN 0.084 nan 8.380 nan 0.000 0.496 146 I N 1.238 121.863 120.570 0.092 0.000 2.392 146 I HA 0.281 4.456 4.170 0.007 0.000 0.295 146 I C -0.272 175.960 176.117 0.192 0.000 0.985 146 I CA -0.748 60.662 61.300 0.184 0.000 1.221 146 I CB 1.820 39.955 38.000 0.225 0.000 1.366 146 I HN -0.260 nan 8.210 nan 0.000 0.467 147 V N 5.347 125.383 119.914 0.204 0.000 2.680 147 V HA 0.283 4.408 4.120 0.007 0.000 0.309 147 V C -0.028 176.128 176.094 0.104 0.000 1.052 147 V CA -0.903 61.478 62.300 0.136 0.000 0.908 147 V CB 2.081 33.944 31.823 0.067 0.000 1.001 147 V HN 0.681 nan 8.190 nan 0.000 0.431 148 N N 4.217 122.920 118.700 0.004 0.000 2.405 148 N HA 0.157 4.901 4.740 0.007 0.000 0.260 148 N C 0.542 175.914 175.510 -0.230 0.000 1.152 148 N CA -0.148 52.703 53.050 -0.331 0.000 0.948 148 N CB 0.981 39.340 38.487 -0.214 0.000 1.111 148 N HN 0.547 nan 8.380 nan 0.000 0.485 149 I N 4.068 124.463 120.570 -0.291 0.000 2.494 149 I HA -0.149 4.025 4.170 0.007 0.000 0.250 149 I C 1.855 177.980 176.117 0.013 0.000 1.112 149 I CA 0.531 61.760 61.300 -0.117 0.000 1.438 149 I CB -0.655 37.236 38.000 -0.183 0.000 1.111 149 I HN 0.504 nan 8.210 nan 0.000 0.431 150 I N 1.787 122.300 120.570 -0.095 0.000 2.248 150 I HA -0.284 3.890 4.170 0.007 0.000 0.248 150 I C 2.259 178.376 176.117 -0.001 0.000 1.107 150 I CA 1.621 62.916 61.300 -0.009 0.000 1.373 150 I CB -1.298 36.669 38.000 -0.055 0.000 1.055 150 I HN 0.352 nan 8.210 nan 0.000 0.418 151 E N 1.623 121.795 120.200 -0.046 0.000 2.515 151 E HA -0.142 4.213 4.350 0.007 0.000 0.201 151 E C 1.884 178.491 176.600 0.013 0.000 1.071 151 E CA 0.697 57.084 56.400 -0.022 0.000 0.880 151 E CB -0.256 29.425 29.700 -0.032 0.000 0.828 151 E HN 0.566 nan 8.360 nan 0.000 0.540 152 R N 0.175 120.726 120.500 0.085 0.000 2.437 152 R HA 0.080 4.424 4.340 0.007 0.000 0.257 152 R C -0.034 176.261 176.300 -0.008 0.000 0.927 152 R CA -0.078 56.097 56.100 0.125 0.000 1.078 152 R CB 0.478 30.940 30.300 0.269 0.000 1.161 152 R HN 0.044 nan 8.270 nan 0.000 0.529 153 D N 2.144 122.506 120.400 -0.063 0.000 2.508 153 D HA -0.038 4.607 4.640 0.007 0.000 0.224 153 D C -0.213 175.849 176.300 -0.397 0.000 1.171 153 D CA 0.163 53.893 54.000 -0.451 0.000 1.006 153 D CB 0.443 41.186 40.800 -0.095 0.000 1.073 153 D HN 0.202 nan 8.370 nan 0.000 0.513 154 D N 0.975 121.099 120.400 -0.461 0.000 2.463 154 D HA 0.015 4.659 4.640 0.007 0.000 0.224 154 D C 0.253 176.324 176.300 -0.383 0.000 1.174 154 D CA -0.428 53.383 54.000 -0.316 0.000 0.829 154 D CB -0.951 39.723 40.800 -0.210 0.000 0.993 154 D HN 0.070 nan 8.370 nan 0.000 0.497 155 c N 1.264 119.528 118.600 -0.560 0.000 2.500 155 c HA 0.430 5.004 4.570 0.007 0.000 0.367 155 c C -1.850 171.868 174.090 -0.620 0.000 1.283 155 c CA -1.047 54.882 56.329 -0.666 0.000 2.456 155 c CB 0.522 42.519 42.510 -0.855 0.000 2.457 155 c HN 0.247 nan 8.230 nan 0.000 0.632 156 P HA 0.211 nan 4.420 nan 0.000 0.266 156 P C -0.246 176.881 177.300 -0.288 0.000 1.193 156 P CA 0.300 63.135 63.100 -0.442 0.000 0.770 156 P CB 0.279 31.771 31.700 -0.346 0.000 0.836 157 A N 0.000 122.751 122.820 -0.116 0.000 2.254 157 A HA 0.000 4.324 4.320 0.007 0.000 0.244 157 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 157 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486