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 1mom_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAD PRSYGMFIKD LRNALPFREK VYNIPLLLPS VSGAGRYLLM DATA SEQUENCE HLFNYDGKTI TVALDVTNVY IMGYLADTTS YFFNEPAAEL ASQYVFRDAR DATA SEQUENCE RKITLPYSGN YERLQIAAGK PREKIPIGLP ALDSAISTLL HYDSTAAAGA DATA SEQUENCE LLVLIQTTAE AARFKYIEQQ IQERAYRDEV PSLATISLEN SWSGLSKQIQ DATA SEQUENCE LAQGNNGIFR TPIVLVDNKG NRVQITNVTS KVVTSNIQLL LNTRNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.439 176.300 0.231 0.000 2.045 1 D CA 0.000 54.136 54.000 0.226 0.000 0.868 1 D CB 0.000 41.057 40.800 0.428 0.000 0.688 2 V N 0.696 120.759 119.914 0.248 0.000 2.628 2 V HA 0.745 4.865 4.120 -0.000 0.000 0.306 2 V C -0.322 176.016 176.094 0.406 0.000 1.045 2 V CA -0.207 62.268 62.300 0.292 0.000 0.905 2 V CB 1.905 33.865 31.823 0.227 0.000 0.997 2 V HN 0.619 nan 8.190 nan 0.000 0.436 3 S N 3.595 119.558 115.700 0.438 0.000 2.632 3 S HA 0.875 5.345 4.470 -0.000 0.000 0.289 3 S C -1.340 173.504 174.600 0.407 0.000 1.115 3 S CA -0.545 57.922 58.200 0.444 0.000 0.889 3 S CB 2.306 65.772 63.200 0.444 0.000 1.116 3 S HN 0.595 nan 8.310 nan 0.000 0.486 4 F N 1.029 121.020 119.950 0.068 0.000 2.639 4 F HA 0.527 5.054 4.527 -0.000 0.000 0.320 4 F C -1.650 174.196 175.800 0.077 0.000 1.128 4 F CA -0.610 57.309 58.000 -0.135 0.000 1.037 4 F CB 1.269 39.776 39.000 -0.822 0.000 1.288 4 F HN 0.527 nan 8.300 nan 0.000 0.463 5 R N 6.256 126.400 120.500 -0.593 0.000 2.439 5 R HA 0.460 4.800 4.340 -0.000 0.000 0.310 5 R C 0.340 176.141 176.300 -0.831 0.000 0.955 5 R CA -0.794 55.004 56.100 -0.504 0.000 0.853 5 R CB 1.665 31.748 30.300 -0.360 0.000 1.171 5 R HN 0.588 nan 8.270 nan 0.000 0.449 6 L N 0.935 121.818 121.223 -0.568 0.000 2.141 6 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 6 L C 0.978 177.792 176.870 -0.093 0.000 1.094 6 L CA 1.479 56.121 54.840 -0.330 0.000 0.763 6 L CB -0.581 41.415 42.059 -0.104 0.000 0.908 6 L HN 0.561 nan 8.230 nan 0.000 0.437 7 S N 0.220 115.850 115.700 -0.117 0.000 2.457 7 S HA 0.322 4.792 4.470 -0.000 0.000 0.294 7 S C 1.209 175.768 174.600 -0.068 0.000 1.201 7 S CA 0.495 58.618 58.200 -0.128 0.000 1.112 7 S CB -0.268 62.710 63.200 -0.369 0.000 1.018 7 S HN 0.682 nan 8.310 nan 0.000 0.511 8 G N 3.084 111.921 108.800 0.062 0.000 2.132 8 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.234 8 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.234 8 G C 0.210 175.160 174.900 0.082 0.000 0.989 8 G CA -0.080 45.059 45.100 0.065 0.000 0.676 8 G HN 1.462 nan 8.290 nan 0.000 0.522 9 A N 0.557 123.423 122.820 0.078 0.000 2.409 9 A HA 0.593 4.913 4.320 -0.000 0.000 0.262 9 A C 0.486 178.173 177.584 0.172 0.000 1.113 9 A CA 0.777 52.883 52.037 0.115 0.000 0.790 9 A CB 0.425 19.456 19.000 0.052 0.000 1.046 9 A HN 1.016 nan 8.150 nan 0.000 0.496 10 D N 1.759 122.277 120.400 0.196 0.000 2.732 10 D HA 0.445 5.085 4.640 -0.000 0.000 0.292 10 D C -2.731 173.645 176.300 0.126 0.000 1.135 10 D CA -1.612 52.474 54.000 0.143 0.000 1.071 10 D CB 0.271 41.208 40.800 0.228 0.000 1.457 10 D HN 0.103 nan 8.370 nan 0.000 0.547 11 P HA 0.009 nan 4.420 nan 0.000 0.222 11 P C 1.330 178.724 177.300 0.156 0.000 1.147 11 P CA 1.011 64.170 63.100 0.098 0.000 0.790 11 P CB 0.321 32.049 31.700 0.048 0.000 0.780 12 R N 0.059 120.645 120.500 0.143 0.000 2.055 12 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 12 R C 2.230 178.622 176.300 0.153 0.000 1.135 12 R CA 1.883 58.058 56.100 0.125 0.000 0.959 12 R CB -0.549 29.814 30.300 0.106 0.000 0.854 12 R HN 0.225 nan 8.270 nan 0.000 0.431 13 S N -0.405 115.426 115.700 0.218 0.000 2.447 13 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 13 S C 1.779 176.579 174.600 0.334 0.000 1.006 13 S CA 0.685 59.056 58.200 0.284 0.000 0.957 13 S CB -0.479 62.908 63.200 0.312 0.000 0.773 13 S HN 0.460 nan 8.310 nan 0.000 0.507 14 Y N 2.841 123.238 120.300 0.161 0.000 2.153 14 Y HA 0.194 4.744 4.550 -0.000 0.000 0.289 14 Y C 2.512 178.382 175.900 -0.050 0.000 1.127 14 Y CA 0.972 59.016 58.100 -0.094 0.000 1.131 14 Y CB -1.118 37.304 38.460 -0.064 0.000 0.995 14 Y HN 0.231 nan 8.280 nan 0.000 0.505 15 G N 0.643 109.378 108.800 -0.109 0.000 2.476 15 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 15 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 15 G C 1.666 176.474 174.900 -0.154 0.000 1.164 15 G CA 1.538 46.543 45.100 -0.159 0.000 0.768 15 G HN 0.459 nan 8.290 nan 0.000 0.560 16 M N -0.534 119.038 119.600 -0.046 0.000 2.108 16 M HA 0.014 4.494 4.480 -0.000 0.000 0.261 16 M C 2.344 178.643 176.300 -0.001 0.000 1.066 16 M CA 1.417 56.718 55.300 0.002 0.000 1.107 16 M CB -0.380 32.266 32.600 0.077 0.000 1.356 16 M HN 0.332 nan 8.290 nan 0.000 0.406 17 F N 1.502 121.334 119.950 -0.197 0.000 2.113 17 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 17 F C 1.992 177.617 175.800 -0.291 0.000 1.103 17 F CA 1.290 59.156 58.000 -0.223 0.000 1.248 17 F CB -0.332 38.408 39.000 -0.434 0.000 0.999 17 F HN -0.059 nan 8.300 nan 0.000 0.475 18 I N 1.387 121.531 120.570 -0.710 0.000 2.208 18 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 18 I C 2.469 178.316 176.117 -0.450 0.000 1.097 18 I CA 1.685 62.532 61.300 -0.755 0.000 1.363 18 I CB -1.505 36.075 38.000 -0.700 0.000 1.051 18 I HN 0.311 nan 8.210 nan 0.000 0.413 19 K N 1.059 121.281 120.400 -0.296 0.000 2.057 19 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 19 K C 1.615 178.124 176.600 -0.151 0.000 1.049 19 K CA 1.862 58.044 56.287 -0.176 0.000 0.931 19 K CB -0.030 32.408 32.500 -0.104 0.000 0.714 19 K HN 0.193 nan 8.250 nan 0.000 0.440 20 D N 1.266 121.579 120.400 -0.146 0.000 2.144 20 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 20 D C 1.920 178.143 176.300 -0.127 0.000 0.984 20 D CA 0.694 54.645 54.000 -0.080 0.000 0.834 20 D CB -0.136 40.669 40.800 0.008 0.000 0.955 20 D HN 0.233 nan 8.370 nan 0.000 0.465 21 L N 0.586 121.636 121.223 -0.288 0.000 1.976 21 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 21 L C 2.468 179.238 176.870 -0.167 0.000 1.071 21 L CA 1.371 56.041 54.840 -0.283 0.000 0.746 21 L CB -0.109 41.630 42.059 -0.533 0.000 0.890 21 L HN -0.050 nan 8.230 nan 0.000 0.432 22 R N -0.077 120.311 120.500 -0.187 0.000 2.117 22 R HA -0.221 4.119 4.340 -0.000 0.000 0.243 22 R C 1.871 178.142 176.300 -0.049 0.000 1.143 22 R CA 2.152 58.178 56.100 -0.123 0.000 0.968 22 R CB -0.467 29.748 30.300 -0.142 0.000 0.863 22 R HN 0.603 nan 8.270 nan 0.000 0.444 23 N N -0.303 118.374 118.700 -0.038 0.000 2.396 23 N HA -0.062 4.678 4.740 -0.000 0.000 0.180 23 N C 1.371 176.911 175.510 0.050 0.000 1.028 23 N CA 0.523 53.589 53.050 0.027 0.000 0.893 23 N CB 0.098 38.594 38.487 0.016 0.000 0.967 23 N HN 0.220 nan 8.380 nan 0.000 0.440 24 A N 0.693 123.527 122.820 0.023 0.000 2.169 24 A HA 0.124 4.444 4.320 -0.000 0.000 0.212 24 A C 0.705 178.320 177.584 0.051 0.000 1.153 24 A CA 0.167 52.227 52.037 0.038 0.000 0.756 24 A CB -0.008 19.012 19.000 0.032 0.000 0.813 24 A HN 0.119 nan 8.150 nan 0.000 0.471 25 L N 2.151 123.412 121.223 0.064 0.000 2.281 25 L HA 0.310 4.650 4.340 -0.000 0.000 0.285 25 L C -2.228 174.749 176.870 0.179 0.000 1.074 25 L CA -1.966 52.928 54.840 0.090 0.000 0.817 25 L CB 1.034 43.132 42.059 0.064 0.000 1.168 25 L HN 0.110 nan 8.230 nan 0.000 0.434 26 P HA 0.372 nan 4.420 nan 0.000 0.278 26 P C -1.100 176.337 177.300 0.229 0.000 1.238 26 P CA -0.175 62.991 63.100 0.110 0.000 0.794 26 P CB 1.043 32.743 31.700 0.000 0.000 0.955 27 F N -0.755 119.185 119.950 -0.016 0.000 2.688 27 F HA 0.565 5.092 4.527 -0.000 0.000 0.308 27 F C 0.368 176.157 175.800 -0.019 0.000 1.117 27 F CA -1.056 56.934 58.000 -0.017 0.000 0.976 27 F CB 1.336 40.329 39.000 -0.011 0.000 1.291 27 F HN 0.132 nan 8.300 nan 0.000 0.439 28 R N 0.170 120.640 120.500 -0.049 0.000 2.221 28 R HA 0.260 4.600 4.340 -0.000 0.000 0.195 28 R C -0.440 175.857 176.300 -0.005 0.000 0.956 28 R CA 0.713 56.723 56.100 -0.152 0.000 1.064 28 R CB 0.516 30.760 30.300 -0.092 0.000 1.049 28 R HN 0.910 nan 8.270 nan 0.000 0.534 29 E N -0.219 120.095 120.200 0.190 0.000 2.355 29 E HA 0.401 4.751 4.350 -0.000 0.000 0.261 29 E C -1.217 175.549 176.600 0.277 0.000 0.943 29 E CA -0.984 55.537 56.400 0.200 0.000 0.806 29 E CB 1.856 31.600 29.700 0.074 0.000 1.286 29 E HN -0.208 nan 8.360 nan 0.000 0.424 30 K N 0.591 121.070 120.400 0.132 0.000 2.324 30 K HA 0.494 4.814 4.320 -0.000 0.000 0.253 30 K C -1.356 175.230 176.600 -0.023 0.000 0.932 30 K CA -0.900 55.407 56.287 0.032 0.000 0.799 30 K CB 2.428 34.941 32.500 0.021 0.000 1.154 30 K HN 0.228 nan 8.250 nan 0.000 0.425 31 V N 4.109 124.000 119.914 -0.038 0.000 2.350 31 V HA 0.160 4.280 4.120 -0.000 0.000 0.285 31 V C -0.668 175.436 176.094 0.016 0.000 1.014 31 V CA -0.636 61.616 62.300 -0.079 0.000 0.831 31 V CB 0.099 31.902 31.823 -0.033 0.000 1.000 31 V HN 0.795 nan 8.190 nan 0.000 0.433 32 Y N 3.782 124.084 120.300 0.003 0.000 3.825 32 Y HA -0.316 4.233 4.550 -0.000 0.000 0.221 32 Y C 1.439 177.337 175.900 -0.003 0.000 1.195 32 Y CA 1.095 59.200 58.100 0.008 0.000 1.699 32 Y CB -1.853 36.620 38.460 0.022 0.000 1.531 32 Y HN 1.027 nan 8.280 nan 0.000 0.640 33 N N -1.506 117.234 118.700 0.066 0.000 2.984 33 N HA -0.239 4.501 4.740 -0.000 0.000 0.227 33 N C -0.443 175.061 175.510 -0.010 0.000 0.903 33 N CA 0.819 53.890 53.050 0.034 0.000 0.995 33 N CB -1.026 37.493 38.487 0.054 0.000 1.065 33 N HN 0.455 nan 8.380 nan 0.000 0.585 34 I N 1.785 122.344 120.570 -0.017 0.000 2.377 34 I HA 0.397 4.567 4.170 -0.000 0.000 0.293 34 I C -2.234 173.776 176.117 -0.178 0.000 0.987 34 I CA -1.977 59.271 61.300 -0.086 0.000 1.185 34 I CB 1.466 39.445 38.000 -0.035 0.000 1.341 34 I HN -0.123 nan 8.210 nan 0.000 0.455 35 P HA -0.007 nan 4.420 nan 0.000 0.264 35 P C -0.855 176.276 177.300 -0.281 0.000 1.183 35 P CA -0.089 62.606 63.100 -0.675 0.000 0.763 35 P CB 0.479 31.465 31.700 -1.190 0.000 0.807 36 L N 4.987 126.147 121.223 -0.104 0.000 2.276 36 L HA 0.333 4.673 4.340 -0.000 0.000 0.286 36 L C -0.780 176.148 176.870 0.096 0.000 1.024 36 L CA -0.769 54.075 54.840 0.005 0.000 0.826 36 L CB 0.434 42.503 42.059 0.016 0.000 1.211 36 L HN 0.083 nan 8.230 nan 0.000 0.422 37 L N 5.031 126.292 121.223 0.062 0.000 2.483 37 L HA 0.150 4.490 4.340 -0.000 0.000 0.276 37 L C 0.153 177.066 176.870 0.071 0.000 1.213 37 L CA 0.623 55.522 54.840 0.099 0.000 0.843 37 L CB 0.320 42.443 42.059 0.107 0.000 1.107 37 L HN 0.568 nan 8.230 nan 0.000 0.487 38 L N 5.474 126.737 121.223 0.067 0.000 2.482 38 L HA 0.073 4.413 4.340 -0.000 0.000 0.273 38 L C -1.167 175.704 176.870 0.001 0.000 1.228 38 L CA -1.155 53.700 54.840 0.025 0.000 0.827 38 L CB -0.186 41.878 42.059 0.008 0.000 1.099 38 L HN 0.571 nan 8.230 nan 0.000 0.494 39 P HA -0.050 nan 4.420 nan 0.000 0.216 39 P C -0.313 176.966 177.300 -0.034 0.000 1.153 39 P CA 0.751 63.835 63.100 -0.025 0.000 0.844 39 P CB 0.295 31.979 31.700 -0.027 0.000 0.787 40 S N -2.632 113.044 115.700 -0.041 0.000 2.565 40 S HA 0.609 5.079 4.470 -0.000 0.000 0.269 40 S C -1.306 173.249 174.600 -0.076 0.000 1.153 40 S CA -0.808 57.355 58.200 -0.061 0.000 0.835 40 S CB 1.808 64.974 63.200 -0.057 0.000 1.122 40 S HN -0.191 nan 8.310 nan 0.000 0.462 41 V N 0.953 120.799 119.914 -0.113 0.000 2.777 41 V HA 0.647 4.767 4.120 -0.000 0.000 0.306 41 V C -0.450 175.536 176.094 -0.180 0.000 1.112 41 V CA -0.613 61.604 62.300 -0.138 0.000 0.917 41 V CB 1.870 33.600 31.823 -0.155 0.000 1.018 41 V HN 0.972 nan 8.190 nan 0.000 0.426 42 S N 2.459 118.067 115.700 -0.153 0.000 2.525 42 S HA 0.900 5.370 4.470 -0.000 0.000 0.290 42 S C 0.526 174.998 174.600 -0.212 0.000 1.152 42 S CA 0.394 58.496 58.200 -0.163 0.000 1.072 42 S CB 1.558 64.703 63.200 -0.092 0.000 1.027 42 S HN 1.858 nan 8.310 nan 0.000 0.500 43 G N 1.681 110.287 108.800 -0.323 0.000 2.615 43 G HA2 0.011 3.971 3.960 -0.000 0.000 0.218 43 G HA3 0.011 3.971 3.960 -0.000 0.000 0.218 43 G C 0.718 175.232 174.900 -0.643 0.000 1.339 43 G CA -0.056 44.789 45.100 -0.426 0.000 0.884 43 G HN 1.143 nan 8.290 nan 0.000 0.559 44 A N -0.477 122.155 122.820 -0.312 0.000 2.066 44 A HA 0.378 4.698 4.320 -0.000 0.000 0.218 44 A C 2.735 180.297 177.584 -0.037 0.000 1.157 44 A CA 2.220 54.243 52.037 -0.024 0.000 0.670 44 A CB -0.815 18.292 19.000 0.179 0.000 0.804 44 A HN 2.328 nan 8.150 nan 0.000 0.453 45 G N -0.574 108.156 108.800 -0.117 0.000 2.535 45 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 45 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 45 G C 1.512 176.296 174.900 -0.193 0.000 1.122 45 G CA 0.788 45.825 45.100 -0.105 0.000 0.769 45 G HN 0.566 nan 8.290 nan 0.000 0.549 46 R N -1.030 119.239 120.500 -0.386 0.000 2.307 46 R HA 0.104 4.444 4.340 -0.000 0.000 0.199 46 R C -0.461 175.359 176.300 -0.800 0.000 1.000 46 R CA 0.144 55.851 56.100 -0.655 0.000 1.023 46 R CB -0.031 29.649 30.300 -1.033 0.000 0.908 46 R HN 0.343 nan 8.270 nan 0.000 0.473 47 Y N 0.019 120.295 120.300 -0.041 0.000 2.376 47 Y HA 0.312 4.862 4.550 -0.000 0.000 0.340 47 Y C -0.254 175.650 175.900 0.007 0.000 0.965 47 Y CA -1.072 57.025 58.100 -0.005 0.000 1.078 47 Y CB 1.561 40.013 38.460 -0.013 0.000 1.193 47 Y HN -0.129 nan 8.280 nan 0.000 0.452 48 L N 4.921 126.242 121.223 0.164 0.000 2.312 48 L HA 0.509 4.849 4.340 -0.000 0.000 0.281 48 L C -1.105 175.829 176.870 0.107 0.000 1.070 48 L CA -0.682 54.224 54.840 0.111 0.000 0.805 48 L CB 0.938 43.052 42.059 0.091 0.000 1.174 48 L HN 0.650 nan 8.230 nan 0.000 0.434 49 L N 5.891 127.159 121.223 0.074 0.000 2.287 49 L HA 0.427 4.767 4.340 -0.000 0.000 0.287 49 L C -0.251 176.551 176.870 -0.113 0.000 1.022 49 L CA -0.285 54.556 54.840 0.003 0.000 0.814 49 L CB 1.582 43.657 42.059 0.027 0.000 1.217 49 L HN 0.609 nan 8.230 nan 0.000 0.420 50 M N 3.560 123.089 119.600 -0.117 0.000 2.129 50 M HA 0.351 4.831 4.480 -0.000 0.000 0.348 50 M C -0.730 175.407 176.300 -0.272 0.000 1.116 50 M CA -0.523 54.739 55.300 -0.064 0.000 1.022 50 M CB 1.005 33.686 32.600 0.135 0.000 1.599 50 M HN 0.419 nan 8.290 nan 0.000 0.449 51 H N 5.016 124.172 119.070 0.143 0.000 2.652 51 H HA 0.454 5.010 4.556 -0.000 0.000 0.298 51 H C -0.687 174.586 175.328 -0.092 0.000 1.076 51 H CA -0.214 55.822 56.048 -0.020 0.000 1.360 51 H CB 1.009 30.791 29.762 0.034 0.000 1.421 51 H HN 0.580 nan 8.280 nan 0.000 0.464 52 L N 4.383 125.506 121.223 -0.166 0.000 2.307 52 L HA 0.350 4.690 4.340 -0.000 0.000 0.284 52 L C -0.607 176.086 176.870 -0.295 0.000 1.023 52 L CA -0.660 54.109 54.840 -0.117 0.000 0.810 52 L CB 0.861 42.880 42.059 -0.067 0.000 1.231 52 L HN 0.362 nan 8.230 nan 0.000 0.423 53 F N 1.904 121.800 119.950 -0.091 0.000 2.467 53 F HA 0.323 4.850 4.527 -0.000 0.000 0.336 53 F C 0.555 176.280 175.800 -0.126 0.000 1.123 53 F CA -1.123 56.818 58.000 -0.100 0.000 0.964 53 F CB 1.224 40.156 39.000 -0.114 0.000 1.136 53 F HN 0.510 nan 8.300 nan 0.000 0.447 54 N N 1.889 120.631 118.700 0.070 0.000 2.347 54 N HA -0.059 4.681 4.740 -0.000 0.000 0.253 54 N C 0.972 176.518 175.510 0.060 0.000 1.274 54 N CA -0.354 52.724 53.050 0.046 0.000 0.941 54 N CB 0.013 38.521 38.487 0.035 0.000 1.200 54 N HN 0.666 nan 8.380 nan 0.000 0.514 55 Y N -0.274 120.008 120.300 -0.031 0.000 2.139 55 Y HA -0.229 4.320 4.550 -0.000 0.000 0.282 55 Y C 1.035 176.925 175.900 -0.016 0.000 1.179 55 Y CA 2.204 60.285 58.100 -0.032 0.000 1.161 55 Y CB -0.206 38.240 38.460 -0.023 0.000 0.970 55 Y HN 0.562 nan 8.280 nan 0.000 0.511 56 D N -0.972 119.442 120.400 0.023 0.000 2.363 56 D HA 0.075 4.715 4.640 -0.000 0.000 0.226 56 D C 1.674 177.943 176.300 -0.053 0.000 1.020 56 D CA 1.194 55.169 54.000 -0.041 0.000 0.892 56 D CB -0.128 40.703 40.800 0.051 0.000 0.900 56 D HN 0.560 nan 8.370 nan 0.000 0.531 57 G N 1.104 109.893 108.800 -0.018 0.000 2.141 57 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.231 57 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.231 57 G C 0.252 175.244 174.900 0.152 0.000 0.984 57 G CA -0.194 44.938 45.100 0.053 0.000 0.660 57 G HN 0.234 nan 8.290 nan 0.000 0.525 58 K N 0.947 121.406 120.400 0.098 0.000 2.098 58 K HA 0.737 5.057 4.320 -0.000 0.000 0.258 58 K C 0.552 177.131 176.600 -0.035 0.000 0.973 58 K CA 0.287 56.600 56.287 0.043 0.000 0.898 58 K CB 1.298 33.798 32.500 0.001 0.000 1.057 58 K HN 0.279 nan 8.250 nan 0.000 0.447 59 T N -0.320 114.140 114.554 -0.156 0.000 2.864 59 T HA 0.749 5.099 4.350 -0.000 0.000 0.289 59 T C -0.424 174.142 174.700 -0.223 0.000 1.082 59 T CA -1.044 60.839 62.100 -0.362 0.000 1.009 59 T CB 0.800 69.264 68.868 -0.672 0.000 1.234 59 T HN 0.585 nan 8.240 nan 0.000 0.526 60 I N -2.179 118.252 120.570 -0.231 0.000 2.802 60 I HA 0.720 4.889 4.170 -0.000 0.000 0.298 60 I C -1.328 174.718 176.117 -0.119 0.000 1.176 60 I CA -0.990 60.225 61.300 -0.143 0.000 1.025 60 I CB 2.621 40.545 38.000 -0.128 0.000 1.243 60 I HN 0.504 nan 8.210 nan 0.000 0.424 61 T N 4.270 118.784 114.554 -0.067 0.000 2.770 61 T HA 0.572 4.922 4.350 -0.000 0.000 0.283 61 T C -0.278 174.482 174.700 0.099 0.000 0.988 61 T CA -0.449 61.654 62.100 0.006 0.000 0.957 61 T CB 1.638 70.598 68.868 0.153 0.000 0.930 61 T HN 0.411 nan 8.240 nan 0.000 0.443 62 V N 2.645 122.633 119.914 0.123 0.000 2.483 62 V HA 0.782 4.902 4.120 -0.000 0.000 0.295 62 V C 0.212 176.456 176.094 0.250 0.000 1.035 62 V CA -0.993 61.431 62.300 0.207 0.000 0.896 62 V CB 1.535 33.438 31.823 0.133 0.000 0.986 62 V HN 1.051 nan 8.190 nan 0.000 0.447 63 A N 5.315 128.313 122.820 0.297 0.000 2.317 63 A HA 0.904 5.224 4.320 -0.000 0.000 0.327 63 A C -1.006 176.715 177.584 0.228 0.000 1.178 63 A CA -0.445 51.706 52.037 0.190 0.000 0.817 63 A CB 0.863 19.875 19.000 0.019 0.000 1.189 63 A HN 0.772 nan 8.150 nan 0.000 0.489 64 L N 1.461 122.827 121.223 0.238 0.000 2.401 64 L HA 0.404 4.744 4.340 -0.000 0.000 0.266 64 L C -0.969 176.095 176.870 0.323 0.000 0.991 64 L CA -0.580 54.418 54.840 0.263 0.000 0.818 64 L CB 2.285 44.448 42.059 0.173 0.000 1.321 64 L HN 0.746 nan 8.230 nan 0.000 0.413 65 D N 2.434 123.022 120.400 0.313 0.000 2.347 65 D HA 0.101 4.741 4.640 -0.000 0.000 0.235 65 D C 0.828 177.199 176.300 0.117 0.000 1.149 65 D CA -0.023 54.098 54.000 0.201 0.000 0.850 65 D CB 1.899 42.850 40.800 0.253 0.000 1.061 65 D HN 0.252 nan 8.370 nan 0.000 0.487 66 V N 3.726 123.657 119.914 0.029 0.000 2.982 66 V HA -0.175 3.945 4.120 -0.000 0.000 0.265 66 V C 2.137 178.261 176.094 0.049 0.000 1.122 66 V CA 1.706 64.022 62.300 0.027 0.000 1.143 66 V CB -0.262 31.542 31.823 -0.031 0.000 0.726 66 V HN 0.620 nan 8.190 nan 0.000 0.507 67 T N 0.244 114.828 114.554 0.049 0.000 3.009 67 T HA -0.003 4.347 4.350 -0.000 0.000 0.258 67 T C 1.280 176.075 174.700 0.158 0.000 1.063 67 T CA 1.377 63.517 62.100 0.066 0.000 1.139 67 T CB -0.119 68.750 68.868 0.001 0.000 0.890 67 T HN 0.900 nan 8.240 nan 0.000 0.471 68 N N -0.424 118.424 118.700 0.247 0.000 2.036 68 N HA 0.139 4.879 4.740 -0.000 0.000 0.228 68 N C 0.146 175.965 175.510 0.515 0.000 1.368 68 N CA 0.119 53.459 53.050 0.485 0.000 0.846 68 N CB 1.066 39.804 38.487 0.419 0.000 1.145 68 N HN 0.091 nan 8.380 nan 0.000 0.502 69 V N -0.533 119.553 119.914 0.288 0.000 4.032 69 V HA -0.274 3.846 4.120 -0.000 0.000 0.231 69 V C -0.854 175.311 176.094 0.119 0.000 0.429 69 V CA 1.016 63.385 62.300 0.115 0.000 0.934 69 V CB -3.255 28.514 31.823 -0.091 0.000 1.004 69 V HN 0.330 nan 8.190 nan 0.000 1.283 70 Y N -0.207 120.139 120.300 0.078 0.000 2.304 70 Y HA 0.635 5.185 4.550 -0.000 0.000 0.328 70 Y C 0.918 176.904 175.900 0.144 0.000 1.123 70 Y CA -1.629 56.515 58.100 0.073 0.000 1.218 70 Y CB 0.675 39.173 38.460 0.063 0.000 1.207 70 Y HN 0.216 nan 8.280 nan 0.000 0.495 71 I N 4.435 125.176 120.570 0.285 0.000 2.556 71 I HA -0.078 4.092 4.170 -0.000 0.000 0.284 71 I C 0.798 177.216 176.117 0.502 0.000 1.114 71 I CA 0.113 61.622 61.300 0.347 0.000 1.418 71 I CB 0.861 39.056 38.000 0.324 0.000 1.394 71 I HN 0.727 nan 8.210 nan 0.000 0.552 72 M N 4.212 124.078 119.600 0.443 0.000 2.691 72 M HA 0.290 4.770 4.480 -0.000 0.000 0.261 72 M C 0.787 177.305 176.300 0.363 0.000 1.227 72 M CA 0.466 56.049 55.300 0.472 0.000 1.197 72 M CB -0.200 32.603 32.600 0.338 0.000 1.294 72 M HN 0.733 nan 8.290 nan 0.000 0.508 73 G N -0.581 108.294 108.800 0.124 0.000 2.430 73 G HA2 0.498 4.458 3.960 -0.000 0.000 0.300 73 G HA3 0.498 4.458 3.960 -0.000 0.000 0.300 73 G C -2.260 172.639 174.900 -0.002 0.000 1.330 73 G CA -0.625 44.301 45.100 -0.290 0.000 0.813 73 G HN 0.284 nan 8.290 nan 0.000 0.487 74 Y N -1.878 118.233 120.300 -0.314 0.000 2.609 74 Y HA 0.826 5.376 4.550 -0.000 0.000 0.336 74 Y C -1.503 174.006 175.900 -0.651 0.000 1.129 74 Y CA -1.697 56.209 58.100 -0.324 0.000 1.040 74 Y CB 1.784 40.128 38.460 -0.194 0.000 1.310 74 Y HN 0.751 nan 8.280 nan 0.000 0.460 75 L N 2.718 123.446 121.223 -0.824 0.000 2.313 75 L HA 0.960 5.300 4.340 -0.000 0.000 0.283 75 L C -0.956 175.786 176.870 -0.214 0.000 1.013 75 L CA -0.697 53.690 54.840 -0.755 0.000 0.816 75 L CB 1.422 42.766 42.059 -1.191 0.000 1.236 75 L HN 0.968 nan 8.230 nan 0.000 0.419 76 A N 3.833 126.611 122.820 -0.069 0.000 2.457 76 A HA 0.618 4.938 4.320 -0.000 0.000 0.283 76 A C 0.049 177.628 177.584 -0.007 0.000 1.166 76 A CA 0.062 52.107 52.037 0.012 0.000 0.740 76 A CB 0.453 19.521 19.000 0.114 0.000 1.181 76 A HN 0.919 nan 8.150 nan 0.000 0.446 77 D N 1.495 121.872 120.400 -0.037 0.000 4.438 77 D HA -0.266 4.374 4.640 -0.000 0.000 0.158 77 D C 1.176 177.452 176.300 -0.039 0.000 0.686 77 D CA 3.827 57.814 54.000 -0.021 0.000 1.183 77 D CB -0.950 39.857 40.800 0.011 0.000 0.623 77 D HN 1.066 nan 8.370 nan 0.000 0.521 78 T N -2.492 112.039 114.554 -0.038 0.000 3.132 78 T HA 0.486 4.835 4.350 -0.000 0.000 0.274 78 T C 0.199 174.832 174.700 -0.111 0.000 1.011 78 T CA 0.399 62.465 62.100 -0.057 0.000 0.899 78 T CB 0.265 69.113 68.868 -0.032 0.000 1.089 78 T HN 0.314 nan 8.240 nan 0.000 0.543 79 T N 2.877 117.339 114.554 -0.152 0.000 2.797 79 T HA 0.631 4.981 4.350 -0.000 0.000 0.279 79 T C -0.110 174.309 174.700 -0.470 0.000 0.991 79 T CA -0.711 61.195 62.100 -0.323 0.000 0.979 79 T CB 1.664 70.293 68.868 -0.397 0.000 0.943 79 T HN 0.431 nan 8.240 nan 0.000 0.444 80 S N 2.241 117.617 115.700 -0.539 0.000 2.565 80 S HA 0.726 5.196 4.470 -0.000 0.000 0.290 80 S C -1.327 172.764 174.600 -0.848 0.000 1.150 80 S CA -0.802 57.050 58.200 -0.580 0.000 1.058 80 S CB 0.570 63.684 63.200 -0.143 0.000 1.032 80 S HN 0.585 nan 8.310 nan 0.000 0.510 81 Y N 0.738 120.533 120.300 -0.843 0.000 2.409 81 Y HA 0.693 5.243 4.550 -0.000 0.000 0.343 81 Y C -0.704 174.695 175.900 -0.834 0.000 0.973 81 Y CA -1.051 56.587 58.100 -0.770 0.000 1.064 81 Y CB 1.473 39.285 38.460 -1.080 0.000 1.207 81 Y HN 0.698 nan 8.280 nan 0.000 0.452 82 F N 1.570 121.383 119.950 -0.228 0.000 2.588 82 F HA 0.562 5.089 4.527 -0.000 0.000 0.314 82 F C -0.580 175.131 175.800 -0.148 0.000 1.069 82 F CA -1.236 56.665 58.000 -0.164 0.000 0.931 82 F CB 1.249 40.217 39.000 -0.054 0.000 1.260 82 F HN 0.252 nan 8.300 nan 0.000 0.465 83 F N 0.701 120.826 119.950 0.292 0.000 2.440 83 F HA 0.095 4.622 4.527 -0.000 0.000 0.323 83 F C 1.023 176.921 175.800 0.164 0.000 1.192 83 F CA -0.211 57.920 58.000 0.219 0.000 1.252 83 F CB 0.326 39.471 39.000 0.241 0.000 1.214 83 F HN 0.392 nan 8.300 nan 0.000 0.578 84 N N 1.767 120.680 118.700 0.356 0.000 2.719 84 N HA 0.176 4.916 4.740 -0.000 0.000 0.243 84 N C -1.313 174.310 175.510 0.189 0.000 1.104 84 N CA 0.133 53.301 53.050 0.196 0.000 0.981 84 N CB -0.076 38.492 38.487 0.135 0.000 1.290 84 N HN 0.656 nan 8.380 nan 0.000 0.513 85 E N 1.453 121.757 120.200 0.173 0.000 2.388 85 E HA 0.153 4.503 4.350 -0.000 0.000 0.281 85 E C -2.222 174.438 176.600 0.100 0.000 1.046 85 E CA -1.366 55.110 56.400 0.127 0.000 0.825 85 E CB 1.995 31.780 29.700 0.142 0.000 1.243 85 E HN 0.151 nan 8.360 nan 0.000 0.438 86 P HA -0.239 nan 4.420 nan 0.000 0.215 86 P C 0.972 178.309 177.300 0.061 0.000 1.157 86 P CA 1.981 65.109 63.100 0.047 0.000 0.874 86 P CB 0.201 31.922 31.700 0.034 0.000 0.790 87 A N -0.280 122.589 122.820 0.080 0.000 1.940 87 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 87 A C 2.279 179.952 177.584 0.149 0.000 1.176 87 A CA 2.118 54.225 52.037 0.117 0.000 0.631 87 A CB -1.574 17.487 19.000 0.101 0.000 0.814 87 A HN 0.211 nan 8.150 nan 0.000 0.446 88 A N -0.573 122.347 122.820 0.168 0.000 1.929 88 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 88 A C 1.964 179.533 177.584 -0.025 0.000 1.176 88 A CA 1.903 54.072 52.037 0.219 0.000 0.628 88 A CB -0.353 18.893 19.000 0.411 0.000 0.816 88 A HN 0.490 nan 8.150 nan 0.000 0.444 89 E N 0.381 120.554 120.200 -0.045 0.000 2.072 89 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 89 E C 1.865 178.363 176.600 -0.170 0.000 0.985 89 E CA 1.491 57.788 56.400 -0.171 0.000 0.801 89 E CB -0.481 29.171 29.700 -0.081 0.000 0.750 89 E HN 0.573 nan 8.360 nan 0.000 0.452 90 L N -0.351 120.850 121.223 -0.037 0.000 2.109 90 L HA 0.167 4.507 4.340 -0.000 0.000 0.207 90 L C 2.236 179.156 176.870 0.083 0.000 1.086 90 L CA 2.129 57.000 54.840 0.051 0.000 0.760 90 L CB -0.910 41.217 42.059 0.113 0.000 0.910 90 L HN 0.071 nan 8.230 nan 0.000 0.437 91 A N 0.474 123.287 122.820 -0.011 0.000 1.940 91 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 91 A C 2.487 179.877 177.584 -0.324 0.000 1.176 91 A CA 1.990 53.848 52.037 -0.300 0.000 0.631 91 A CB -1.287 17.461 19.000 -0.419 0.000 0.814 91 A HN 0.757 nan 8.150 nan 0.000 0.446 92 S N 0.033 115.397 115.700 -0.559 0.000 2.537 92 S HA -0.193 4.277 4.470 -0.000 0.000 0.240 92 S C 1.536 175.905 174.600 -0.385 0.000 0.981 92 S CA 1.184 58.935 58.200 -0.749 0.000 0.948 92 S CB -0.563 61.936 63.200 -1.168 0.000 0.759 92 S HN 0.772 nan 8.310 nan 0.000 0.531 93 Q N -0.790 118.810 119.800 -0.333 0.000 2.432 93 Q HA 0.090 4.430 4.340 -0.000 0.000 0.205 93 Q C 0.746 176.377 176.000 -0.616 0.000 0.945 93 Q CA 0.748 56.258 55.803 -0.490 0.000 0.924 93 Q CB -0.304 28.060 28.738 -0.624 0.000 1.016 93 Q HN 0.766 nan 8.270 nan 0.000 0.503 94 Y N 0.220 120.454 120.300 -0.111 0.000 2.498 94 Y HA 0.157 4.707 4.550 -0.000 0.000 0.259 94 Y C 0.962 176.800 175.900 -0.104 0.000 1.086 94 Y CA -0.460 57.607 58.100 -0.056 0.000 1.287 94 Y CB 1.026 39.524 38.460 0.064 0.000 1.146 94 Y HN -0.056 nan 8.280 nan 0.000 0.523 95 V N -5.102 114.754 119.914 -0.096 0.000 3.040 95 V HA 0.525 4.645 4.120 -0.000 0.000 0.312 95 V C -0.633 175.363 176.094 -0.163 0.000 1.115 95 V CA -1.675 60.459 62.300 -0.275 0.000 0.998 95 V CB 1.743 33.169 31.823 -0.661 0.000 1.042 95 V HN 0.165 nan 8.190 nan 0.000 0.433 96 F N -0.114 119.896 119.950 0.100 0.000 3.040 96 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 96 F C 1.271 177.100 175.800 0.048 0.000 0.948 96 F CA 0.934 58.977 58.000 0.072 0.000 1.022 96 F CB -2.068 36.976 39.000 0.073 0.000 1.023 96 F HN 0.818 nan 8.300 nan 0.000 0.742 97 R N 1.760 122.354 120.500 0.155 0.000 2.236 97 R HA -0.004 4.336 4.340 -0.000 0.000 0.208 97 R C 1.680 178.014 176.300 0.057 0.000 1.036 97 R CA 1.695 57.835 56.100 0.066 0.000 1.001 97 R CB -0.104 30.207 30.300 0.019 0.000 0.896 97 R HN 0.492 nan 8.270 nan 0.000 0.464 98 D N -1.160 119.289 120.400 0.081 0.000 2.395 98 D HA 0.119 4.759 4.640 -0.000 0.000 0.213 98 D C -0.160 176.163 176.300 0.039 0.000 1.110 98 D CA -0.123 53.907 54.000 0.050 0.000 0.835 98 D CB -0.088 40.741 40.800 0.049 0.000 0.965 98 D HN 0.105 nan 8.370 nan 0.000 0.505 99 A N 0.887 123.737 122.820 0.050 0.000 2.498 99 A HA 0.149 4.469 4.320 -0.000 0.000 0.239 99 A C 1.308 178.876 177.584 -0.027 0.000 1.068 99 A CA -0.256 51.778 52.037 -0.005 0.000 0.766 99 A CB 0.296 19.283 19.000 -0.022 0.000 1.003 99 A HN 0.155 nan 8.150 nan 0.000 0.497 100 R N -0.056 120.416 120.500 -0.046 0.000 2.189 100 R HA 0.000 4.340 4.340 -0.000 0.000 0.218 100 R C 0.991 177.248 176.300 -0.070 0.000 1.074 100 R CA 1.193 57.265 56.100 -0.047 0.000 0.991 100 R CB 0.095 30.369 30.300 -0.043 0.000 0.883 100 R HN 0.776 nan 8.270 nan 0.000 0.457 101 R N 0.499 120.934 120.500 -0.108 0.000 2.707 101 R HA 0.254 4.594 4.340 -0.000 0.000 0.272 101 R C -1.839 174.341 176.300 -0.199 0.000 1.011 101 R CA -0.672 55.343 56.100 -0.142 0.000 0.893 101 R CB 1.680 31.889 30.300 -0.151 0.000 1.233 101 R HN -0.166 nan 8.270 nan 0.000 0.464 102 K N 4.884 125.169 120.400 -0.191 0.000 2.471 102 K HA 0.399 4.719 4.320 -0.000 0.000 0.252 102 K C -1.311 175.145 176.600 -0.240 0.000 0.938 102 K CA -0.603 55.564 56.287 -0.199 0.000 0.796 102 K CB 1.391 33.857 32.500 -0.058 0.000 1.161 102 K HN 0.568 nan 8.250 nan 0.000 0.425 103 I N 3.019 123.364 120.570 -0.374 0.000 2.412 103 I HA 0.205 4.375 4.170 -0.000 0.000 0.296 103 I C -0.207 175.807 176.117 -0.172 0.000 0.987 103 I CA -0.790 60.307 61.300 -0.339 0.000 1.180 103 I CB 2.244 39.905 38.000 -0.565 0.000 1.340 103 I HN 0.562 nan 8.210 nan 0.000 0.455 104 T N 7.031 121.528 114.554 -0.095 0.000 2.749 104 T HA 0.470 4.820 4.350 -0.000 0.000 0.287 104 T C 0.098 174.770 174.700 -0.046 0.000 0.970 104 T CA -0.529 61.559 62.100 -0.020 0.000 0.980 104 T CB 0.559 69.425 68.868 -0.004 0.000 0.924 104 T HN 0.256 nan 8.240 nan 0.000 0.456 105 L N 5.302 126.485 121.223 -0.066 0.000 2.467 105 L HA 0.254 4.594 4.340 -0.000 0.000 0.270 105 L C -1.221 175.491 176.870 -0.264 0.000 1.205 105 L CA -1.844 52.864 54.840 -0.222 0.000 0.828 105 L CB 0.188 41.999 42.059 -0.413 0.000 1.101 105 L HN 0.410 nan 8.230 nan 0.000 0.479 106 P HA 0.032 nan 4.420 nan 0.000 0.258 106 P C -1.380 175.875 177.300 -0.075 0.000 1.559 106 P CA 0.425 63.429 63.100 -0.160 0.000 0.855 106 P CB -0.421 31.259 31.700 -0.033 0.000 1.594 107 Y N -3.730 116.704 120.300 0.222 0.000 2.662 107 Y HA 0.520 5.070 4.550 -0.000 0.000 0.334 107 Y C -0.035 176.045 175.900 0.301 0.000 1.185 107 Y CA -2.093 56.138 58.100 0.218 0.000 1.074 107 Y CB -0.159 38.422 38.460 0.202 0.000 1.330 107 Y HN -0.140 nan 8.280 nan 0.000 0.458 108 S N -0.462 115.483 115.700 0.409 0.000 2.681 108 S HA 0.608 5.078 4.470 -0.000 0.000 0.270 108 S C 0.866 175.456 174.600 -0.017 0.000 1.209 108 S CA -0.166 58.169 58.200 0.226 0.000 0.988 108 S CB 1.103 64.367 63.200 0.108 0.000 1.006 108 S HN 1.507 nan 8.310 nan 0.000 0.558 109 G N 0.622 109.083 108.800 -0.564 0.000 3.233 109 G HA2 0.125 4.085 3.960 -0.000 0.000 0.227 109 G HA3 0.125 4.085 3.960 -0.000 0.000 0.227 109 G C 0.402 175.001 174.900 -0.501 0.000 1.175 109 G CA -0.617 43.808 45.100 -1.125 0.000 0.781 109 G HN 0.848 nan 8.290 nan 0.000 0.542 110 N N -0.695 117.859 118.700 -0.244 0.000 2.508 110 N HA 0.113 4.853 4.740 -0.000 0.000 0.285 110 N C 0.381 175.836 175.510 -0.091 0.000 1.144 110 N CA -0.661 52.294 53.050 -0.158 0.000 0.978 110 N CB 1.241 39.713 38.487 -0.025 0.000 1.180 110 N HN -0.068 nan 8.380 nan 0.000 0.484 111 Y N 0.452 120.736 120.300 -0.027 0.000 2.114 111 Y HA -0.208 4.342 4.550 -0.000 0.000 0.282 111 Y C 2.453 178.334 175.900 -0.032 0.000 1.165 111 Y CA 1.645 59.724 58.100 -0.035 0.000 1.148 111 Y CB -0.608 37.840 38.460 -0.021 0.000 0.972 111 Y HN 0.678 nan 8.280 nan 0.000 0.504 112 E N -0.097 120.196 120.200 0.154 0.000 2.058 112 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 112 E C 2.291 178.921 176.600 0.050 0.000 0.997 112 E CA 1.455 57.905 56.400 0.084 0.000 0.801 112 E CB -0.031 29.712 29.700 0.073 0.000 0.746 112 E HN 0.130 nan 8.360 nan 0.000 0.450 113 R N -0.425 120.099 120.500 0.040 0.000 2.073 113 R HA 0.063 4.403 4.340 -0.000 0.000 0.229 113 R C 2.343 178.617 176.300 -0.044 0.000 1.120 113 R CA 0.868 56.987 56.100 0.031 0.000 0.967 113 R CB -0.475 29.866 30.300 0.068 0.000 0.862 113 R HN 0.217 nan 8.270 nan 0.000 0.436 114 L N 0.377 121.550 121.223 -0.083 0.000 2.191 114 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 114 L C 2.146 178.941 176.870 -0.125 0.000 1.103 114 L CA 1.340 56.061 54.840 -0.199 0.000 0.769 114 L CB -0.273 41.720 42.059 -0.110 0.000 0.908 114 L HN 0.288 nan 8.230 nan 0.000 0.438 115 Q N -0.410 119.370 119.800 -0.034 0.000 2.187 115 Q HA -0.099 4.241 4.340 -0.000 0.000 0.199 115 Q C 2.277 178.263 176.000 -0.023 0.000 0.957 115 Q CA 1.050 56.841 55.803 -0.020 0.000 0.857 115 Q CB 0.081 28.819 28.738 -0.000 0.000 0.929 115 Q HN 0.519 nan 8.270 nan 0.000 0.453 116 I N 0.652 121.213 120.570 -0.015 0.000 2.202 116 I HA -0.242 3.927 4.170 -0.000 0.000 0.242 116 I C 2.423 178.538 176.117 -0.004 0.000 1.091 116 I CA 0.962 62.263 61.300 0.003 0.000 1.368 116 I CB -0.356 37.659 38.000 0.026 0.000 1.058 116 I HN 0.132 nan 8.210 nan 0.000 0.410 117 A N 0.748 123.545 122.820 -0.037 0.000 1.883 117 A HA -0.224 4.095 4.320 -0.000 0.000 0.217 117 A C 2.496 180.056 177.584 -0.040 0.000 1.186 117 A CA 2.157 54.170 52.037 -0.041 0.000 0.624 117 A CB -1.006 17.853 19.000 -0.235 0.000 0.822 117 A HN 0.436 nan 8.150 nan 0.000 0.444 118 A N -2.139 120.637 122.820 -0.073 0.000 2.014 118 A HA 0.341 4.661 4.320 -0.000 0.000 0.218 118 A C 2.071 179.641 177.584 -0.023 0.000 1.163 118 A CA 1.619 53.629 52.037 -0.046 0.000 0.652 118 A CB -0.982 17.986 19.000 -0.054 0.000 0.808 118 A HN 2.062 nan 8.150 nan 0.000 0.449 119 G N -1.508 107.281 108.800 -0.017 0.000 2.132 119 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.234 119 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.234 119 G C -0.031 174.861 174.900 -0.013 0.000 0.989 119 G CA 0.533 45.628 45.100 -0.009 0.000 0.676 119 G HN 0.661 nan 8.290 nan 0.000 0.522 120 K N 0.222 120.611 120.400 -0.019 0.000 2.542 120 K HA 0.456 4.776 4.320 -0.000 0.000 0.259 120 K C -2.852 173.730 176.600 -0.029 0.000 0.932 120 K CA -1.800 54.473 56.287 -0.023 0.000 0.820 120 K CB 3.294 35.779 32.500 -0.025 0.000 1.345 120 K HN 0.022 nan 8.250 nan 0.000 0.432 121 P HA 0.046 nan 4.420 nan 0.000 0.274 121 P C -0.088 177.175 177.300 -0.061 0.000 1.231 121 P CA -0.319 62.754 63.100 -0.045 0.000 0.790 121 P CB 0.788 32.463 31.700 -0.040 0.000 0.951 122 R N 2.362 122.806 120.500 -0.094 0.000 2.237 122 R HA -0.095 4.245 4.340 -0.000 0.000 0.219 122 R C 0.995 177.236 176.300 -0.098 0.000 1.080 122 R CA 1.035 57.069 56.100 -0.109 0.000 0.995 122 R CB -0.536 29.661 30.300 -0.172 0.000 0.875 122 R HN 0.385 nan 8.270 nan 0.000 0.462 123 E N 1.611 121.757 120.200 -0.091 0.000 2.265 123 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 123 E C 0.715 177.282 176.600 -0.054 0.000 0.996 123 E CA 1.012 57.368 56.400 -0.072 0.000 0.832 123 E CB -0.077 29.586 29.700 -0.061 0.000 0.756 123 E HN 0.270 nan 8.360 nan 0.000 0.491 124 K N 0.460 120.831 120.400 -0.049 0.000 2.387 124 K HA 0.221 4.541 4.320 -0.000 0.000 0.198 124 K C 0.227 176.805 176.600 -0.037 0.000 1.022 124 K CA -0.193 56.071 56.287 -0.038 0.000 1.128 124 K CB 0.366 32.847 32.500 -0.032 0.000 0.853 124 K HN 0.150 nan 8.250 nan 0.000 0.523 125 I N -0.336 120.208 120.570 -0.044 0.000 2.389 125 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 125 I C -2.949 173.143 176.117 -0.042 0.000 0.999 125 I CA -2.875 58.401 61.300 -0.040 0.000 1.129 125 I CB 1.595 39.573 38.000 -0.037 0.000 1.288 125 I HN -0.156 nan 8.210 nan 0.000 0.444 126 P HA 0.366 nan 4.420 nan 0.000 0.271 126 P C -0.920 176.354 177.300 -0.044 0.000 1.216 126 P CA -0.021 63.054 63.100 -0.041 0.000 0.771 126 P CB 0.504 32.182 31.700 -0.037 0.000 0.864 127 I N -0.380 120.159 120.570 -0.051 0.000 3.042 127 I HA 0.984 5.154 4.170 -0.000 0.000 0.310 127 I C 0.132 176.204 176.117 -0.076 0.000 1.117 127 I CA -0.908 60.358 61.300 -0.057 0.000 1.003 127 I CB 2.450 40.419 38.000 -0.051 0.000 1.228 127 I HN 0.544 nan 8.210 nan 0.000 0.443 128 G N 2.051 110.793 108.800 -0.097 0.000 2.327 128 G HA2 0.155 4.115 3.960 -0.000 0.000 0.291 128 G HA3 0.155 4.115 3.960 -0.000 0.000 0.291 128 G C -0.310 174.501 174.900 -0.149 0.000 1.290 128 G CA -0.717 44.299 45.100 -0.139 0.000 0.857 128 G HN 0.630 nan 8.290 nan 0.000 0.520 129 L N 0.440 121.552 121.223 -0.184 0.000 2.072 129 L HA 0.036 4.376 4.340 -0.000 0.000 0.205 129 L C -0.266 176.562 176.870 -0.070 0.000 1.079 129 L CA 1.603 56.358 54.840 -0.141 0.000 0.752 129 L CB -1.030 40.913 42.059 -0.194 0.000 0.906 129 L HN 0.338 nan 8.230 nan 0.000 0.436 130 P HA -0.150 nan 4.420 nan 0.000 0.215 130 P C 1.502 178.777 177.300 -0.042 0.000 1.153 130 P CA 1.637 64.708 63.100 -0.048 0.000 0.853 130 P CB 0.025 31.698 31.700 -0.044 0.000 0.788 131 A N -0.744 122.048 122.820 -0.046 0.000 1.972 131 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 131 A C 2.110 179.675 177.584 -0.032 0.000 1.169 131 A CA 1.392 53.405 52.037 -0.040 0.000 0.635 131 A CB -1.600 17.373 19.000 -0.046 0.000 0.810 131 A HN 0.163 nan 8.150 nan 0.000 0.446 132 L N 0.234 121.442 121.223 -0.025 0.000 2.056 132 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 132 L C 1.910 178.776 176.870 -0.006 0.000 1.078 132 L CA 2.726 57.564 54.840 -0.002 0.000 0.749 132 L CB -0.711 41.370 42.059 0.036 0.000 0.901 132 L HN 0.471 nan 8.230 nan 0.000 0.433 133 D N -1.501 118.897 120.400 -0.004 0.000 2.123 133 D HA -0.231 4.408 4.640 -0.000 0.000 0.196 133 D C 2.310 178.604 176.300 -0.012 0.000 0.992 133 D CA 1.459 55.461 54.000 0.003 0.000 0.833 133 D CB -0.057 40.753 40.800 0.015 0.000 0.954 133 D HN 0.406 nan 8.370 nan 0.000 0.455 134 S N -0.926 114.761 115.700 -0.022 0.000 2.348 134 S HA -0.148 4.322 4.470 -0.000 0.000 0.221 134 S C 2.136 176.710 174.600 -0.043 0.000 1.033 134 S CA 1.627 59.810 58.200 -0.028 0.000 1.010 134 S CB -0.692 62.490 63.200 -0.030 0.000 0.891 134 S HN 0.378 nan 8.310 nan 0.000 0.442 135 A N 1.598 124.388 122.820 -0.051 0.000 1.883 135 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 135 A C 2.127 179.645 177.584 -0.111 0.000 1.186 135 A CA 1.788 53.779 52.037 -0.077 0.000 0.624 135 A CB -0.989 17.974 19.000 -0.063 0.000 0.822 135 A HN 0.645 nan 8.150 nan 0.000 0.444 136 I N -0.531 119.982 120.570 -0.096 0.000 2.091 136 I HA -0.293 3.877 4.170 -0.000 0.000 0.239 136 I C 2.797 178.838 176.117 -0.128 0.000 1.061 136 I CA 1.631 62.857 61.300 -0.124 0.000 1.317 136 I CB -0.624 37.325 38.000 -0.087 0.000 1.031 136 I HN 0.260 nan 8.210 nan 0.000 0.401 137 S N 0.025 115.677 115.700 -0.080 0.000 2.369 137 S HA -0.311 4.159 4.470 -0.000 0.000 0.225 137 S C 2.203 176.754 174.600 -0.082 0.000 1.043 137 S CA 2.514 60.676 58.200 -0.062 0.000 1.074 137 S CB -0.630 62.559 63.200 -0.019 0.000 0.962 137 S HN 0.689 nan 8.310 nan 0.000 0.433 138 T N 1.108 115.616 114.554 -0.076 0.000 2.867 138 T HA 0.033 4.383 4.350 -0.000 0.000 0.268 138 T C 1.573 176.197 174.700 -0.126 0.000 1.057 138 T CA 0.940 62.995 62.100 -0.075 0.000 1.136 138 T CB -0.443 68.392 68.868 -0.055 0.000 0.874 138 T HN 0.350 nan 8.240 nan 0.000 0.466 139 L N 0.110 121.218 121.223 -0.193 0.000 2.465 139 L HA 0.137 4.477 4.340 -0.000 0.000 0.224 139 L C 2.233 178.973 176.870 -0.218 0.000 1.145 139 L CA -0.045 54.636 54.840 -0.265 0.000 0.834 139 L CB -0.433 41.315 42.059 -0.520 0.000 0.944 139 L HN 0.255 nan 8.230 nan 0.000 0.451 140 L N -0.826 120.247 121.223 -0.250 0.000 2.275 140 L HA -0.017 4.323 4.340 -0.000 0.000 0.215 140 L C 0.674 177.172 176.870 -0.620 0.000 1.119 140 L CA 1.293 55.896 54.840 -0.395 0.000 0.790 140 L CB -0.709 41.099 42.059 -0.420 0.000 0.919 140 L HN 0.237 nan 8.230 nan 0.000 0.443 141 H N -2.452 116.627 119.070 0.016 0.000 2.782 141 H HA 0.162 4.718 4.556 -0.000 0.000 0.347 141 H C -1.110 174.251 175.328 0.056 0.000 1.038 141 H CA -1.245 54.842 56.048 0.065 0.000 1.255 141 H CB 0.781 30.575 29.762 0.052 0.000 1.623 141 H HN -0.152 nan 8.280 nan 0.000 0.525 142 Y N 2.559 122.923 120.300 0.107 0.000 2.717 142 Y HA 0.134 4.684 4.550 -0.000 0.000 0.330 142 Y C -0.174 175.764 175.900 0.063 0.000 1.217 142 Y CA 0.560 58.688 58.100 0.047 0.000 1.506 142 Y CB 0.373 38.940 38.460 0.178 0.000 1.268 142 Y HN 0.666 nan 8.280 nan 0.000 0.561 143 D N 3.146 123.097 120.400 -0.748 0.000 2.419 143 D HA 0.101 4.741 4.640 -0.000 0.000 0.219 143 D C 0.212 176.181 176.300 -0.552 0.000 1.349 143 D CA 0.225 53.873 54.000 -0.588 0.000 0.964 143 D CB 0.555 41.221 40.800 -0.224 0.000 1.463 143 D HN 0.452 nan 8.370 nan 0.000 0.573 144 S N 1.609 116.960 115.700 -0.583 0.000 2.368 144 S HA -0.206 4.263 4.470 -0.000 0.000 0.225 144 S C 1.988 176.660 174.600 0.120 0.000 1.030 144 S CA 1.751 59.890 58.200 -0.101 0.000 0.999 144 S CB -0.545 62.688 63.200 0.054 0.000 0.844 144 S HN 0.572 nan 8.310 nan 0.000 0.459 145 T N 1.119 115.690 114.554 0.028 0.000 2.821 145 T HA 0.114 4.464 4.350 -0.000 0.000 0.267 145 T C 1.891 176.598 174.700 0.012 0.000 1.046 145 T CA 1.444 63.574 62.100 0.049 0.000 1.139 145 T CB -0.756 68.129 68.868 0.028 0.000 0.871 145 T HN 0.550 nan 8.240 nan 0.000 0.454 146 A N 0.955 123.761 122.820 -0.023 0.000 1.930 146 A HA 0.531 4.851 4.320 -0.000 0.000 0.215 146 A C 2.796 180.364 177.584 -0.026 0.000 1.176 146 A CA 1.460 53.477 52.037 -0.033 0.000 0.632 146 A CB -1.249 17.721 19.000 -0.051 0.000 0.819 146 A HN 0.737 nan 8.150 nan 0.000 0.445 147 A N 0.199 123.014 122.820 -0.009 0.000 1.902 147 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 147 A C 2.476 180.104 177.584 0.073 0.000 1.181 147 A CA 2.045 54.096 52.037 0.024 0.000 0.623 147 A CB -0.992 18.060 19.000 0.086 0.000 0.818 147 A HN 1.030 nan 8.150 nan 0.000 0.443 148 A N -0.537 122.331 122.820 0.080 0.000 1.908 148 A HA 0.070 4.390 4.320 -0.000 0.000 0.218 148 A C 2.384 179.940 177.584 -0.047 0.000 1.181 148 A CA 2.054 54.042 52.037 -0.082 0.000 0.627 148 A CB -1.306 17.521 19.000 -0.289 0.000 0.818 148 A HN 0.729 nan 8.150 nan 0.000 0.445 149 G N -0.952 107.829 108.800 -0.031 0.000 2.403 149 G HA2 0.113 4.073 3.960 -0.000 0.000 0.216 149 G HA3 0.113 4.073 3.960 -0.000 0.000 0.216 149 G C 1.686 176.574 174.900 -0.020 0.000 1.154 149 G CA 1.163 46.248 45.100 -0.026 0.000 0.784 149 G HN 0.784 nan 8.290 nan 0.000 0.538 150 A N 0.404 123.206 122.820 -0.029 0.000 1.969 150 A HA 0.205 4.525 4.320 -0.000 0.000 0.218 150 A C 2.368 179.933 177.584 -0.032 0.000 1.169 150 A CA 0.872 52.880 52.037 -0.047 0.000 0.635 150 A CB -0.271 18.676 19.000 -0.088 0.000 0.810 150 A HN 0.349 nan 8.150 nan 0.000 0.445 151 L N -0.864 120.364 121.223 0.009 0.000 2.109 151 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 151 L C 2.422 179.347 176.870 0.092 0.000 1.086 151 L CA 0.715 55.602 54.840 0.078 0.000 0.760 151 L CB -0.462 41.731 42.059 0.224 0.000 0.910 151 L HN 0.339 nan 8.230 nan 0.000 0.437 152 L N -0.874 120.396 121.223 0.079 0.000 2.131 152 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 152 L C 2.354 179.269 176.870 0.076 0.000 1.092 152 L CA 0.819 55.723 54.840 0.106 0.000 0.759 152 L CB -0.299 41.794 42.059 0.057 0.000 0.903 152 L HN 0.094 nan 8.230 nan 0.000 0.435 153 V N -0.664 119.271 119.914 0.035 0.000 2.379 153 V HA -0.232 3.888 4.120 -0.000 0.000 0.243 153 V C 2.196 178.311 176.094 0.035 0.000 1.035 153 V CA 1.126 63.437 62.300 0.017 0.000 1.035 153 V CB -0.222 31.596 31.823 -0.008 0.000 0.673 153 V HN 0.335 nan 8.190 nan 0.000 0.457 154 L N -0.144 121.097 121.223 0.030 0.000 2.042 154 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 154 L C 2.363 179.278 176.870 0.075 0.000 1.076 154 L CA 2.110 56.976 54.840 0.043 0.000 0.749 154 L CB -0.242 41.820 42.059 0.005 0.000 0.893 154 L HN 0.285 nan 8.230 nan 0.000 0.432 155 I N -0.388 120.230 120.570 0.080 0.000 2.226 155 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 155 I C 2.569 178.730 176.117 0.073 0.000 1.100 155 I CA 1.310 62.650 61.300 0.067 0.000 1.374 155 I CB -0.269 37.758 38.000 0.045 0.000 1.057 155 I HN 0.400 nan 8.210 nan 0.000 0.413 156 Q N -0.018 119.842 119.800 0.100 0.000 2.172 156 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 156 Q C 2.160 178.201 176.000 0.068 0.000 0.964 156 Q CA 1.989 57.837 55.803 0.075 0.000 0.855 156 Q CB -0.160 28.603 28.738 0.043 0.000 0.918 156 Q HN 0.628 nan 8.270 nan 0.000 0.444 157 T N -2.957 111.649 114.554 0.087 0.000 3.067 157 T HA -0.009 4.341 4.350 -0.000 0.000 0.261 157 T C 1.691 176.534 174.700 0.238 0.000 1.110 157 T CA 1.103 63.288 62.100 0.140 0.000 1.113 157 T CB 0.072 68.997 68.868 0.095 0.000 0.917 157 T HN 0.363 nan 8.240 nan 0.000 0.499 158 T N -0.701 113.950 114.554 0.162 0.000 3.518 158 T HA 0.592 4.942 4.350 -0.000 0.000 0.211 158 T C 2.294 176.988 174.700 -0.010 0.000 0.940 158 T CA 0.510 62.699 62.100 0.148 0.000 1.307 158 T CB -0.746 68.277 68.868 0.258 0.000 1.392 158 T HN 0.215 nan 8.240 nan 0.000 0.382 159 A N 2.201 125.002 122.820 -0.032 0.000 1.859 159 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 159 A C 2.352 179.838 177.584 -0.164 0.000 1.198 159 A CA 2.044 54.002 52.037 -0.132 0.000 0.629 159 A CB -1.014 17.884 19.000 -0.170 0.000 0.830 159 A HN 0.653 nan 8.150 nan 0.000 0.446 160 E N -0.142 120.008 120.200 -0.084 0.000 2.110 160 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 160 E C 2.257 178.880 176.600 0.039 0.000 0.988 160 E CA 1.255 57.641 56.400 -0.022 0.000 0.804 160 E CB -0.633 29.091 29.700 0.040 0.000 0.745 160 E HN 0.618 nan 8.360 nan 0.000 0.458 161 A N 1.339 124.171 122.820 0.020 0.000 2.015 161 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 161 A C 2.367 179.905 177.584 -0.077 0.000 1.163 161 A CA 1.565 53.616 52.037 0.022 0.000 0.646 161 A CB -0.317 18.728 19.000 0.074 0.000 0.806 161 A HN 0.253 nan 8.150 nan 0.000 0.448 162 A N -0.197 122.530 122.820 -0.156 0.000 1.968 162 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 162 A C 2.192 179.646 177.584 -0.217 0.000 1.169 162 A CA 1.172 53.079 52.037 -0.215 0.000 0.638 162 A CB -0.305 18.542 19.000 -0.255 0.000 0.812 162 A HN 0.534 nan 8.150 nan 0.000 0.446 163 R N -2.084 118.252 120.500 -0.273 0.000 2.119 163 R HA 0.128 4.468 4.340 -0.000 0.000 0.222 163 R C -0.778 175.168 176.300 -0.590 0.000 1.088 163 R CA 0.585 56.385 56.100 -0.499 0.000 0.984 163 R CB 0.030 29.795 30.300 -0.891 0.000 0.884 163 R HN 0.465 nan 8.270 nan 0.000 0.447 164 F N -0.538 119.367 119.950 -0.075 0.000 2.562 164 F HA 0.277 4.804 4.527 -0.000 0.000 0.319 164 F C 0.774 176.586 175.800 0.021 0.000 1.154 164 F CA -1.158 56.850 58.000 0.014 0.000 0.931 164 F CB 1.821 40.861 39.000 0.067 0.000 1.198 164 F HN -0.405 nan 8.300 nan 0.000 0.444 165 K N 1.864 122.373 120.400 0.181 0.000 2.063 165 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 165 K C 1.925 178.616 176.600 0.152 0.000 1.048 165 K CA 1.702 58.058 56.287 0.114 0.000 0.928 165 K CB -0.487 32.062 32.500 0.081 0.000 0.713 165 K HN 0.695 nan 8.250 nan 0.000 0.442 166 Y N 0.568 120.941 120.300 0.121 0.000 2.165 166 Y HA -0.201 4.348 4.550 -0.000 0.000 0.286 166 Y C 1.581 177.514 175.900 0.054 0.000 1.155 166 Y CA 1.972 60.116 58.100 0.073 0.000 1.164 166 Y CB -0.085 38.407 38.460 0.054 0.000 0.978 166 Y HN 0.043 nan 8.280 nan 0.000 0.513 167 I N 0.318 120.961 120.570 0.121 0.000 2.286 167 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 167 I C 2.517 178.625 176.117 -0.015 0.000 1.104 167 I CA 1.709 63.013 61.300 0.005 0.000 1.397 167 I CB -0.549 37.503 38.000 0.087 0.000 1.072 167 I HN 0.325 nan 8.210 nan 0.000 0.417 168 E N 1.214 121.437 120.200 0.039 0.000 2.204 168 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 168 E C 2.037 178.676 176.600 0.064 0.000 0.990 168 E CA 1.265 57.712 56.400 0.077 0.000 0.821 168 E CB 0.014 29.712 29.700 -0.003 0.000 0.750 168 E HN 0.579 nan 8.360 nan 0.000 0.477 169 Q N -0.299 119.472 119.800 -0.048 0.000 2.083 169 Q HA -0.135 4.205 4.340 -0.000 0.000 0.198 169 Q C 2.383 178.294 176.000 -0.149 0.000 0.969 169 Q CA 1.187 56.937 55.803 -0.089 0.000 0.838 169 Q CB 0.072 28.734 28.738 -0.127 0.000 0.900 169 Q HN 0.290 nan 8.270 nan 0.000 0.436 170 Q N 0.243 119.882 119.800 -0.268 0.000 2.112 170 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 170 Q C 2.074 177.981 176.000 -0.154 0.000 0.987 170 Q CA 1.107 56.756 55.803 -0.258 0.000 0.858 170 Q CB -0.145 28.401 28.738 -0.319 0.000 0.905 170 Q HN 0.422 nan 8.270 nan 0.000 0.420 171 I N 0.991 121.492 120.570 -0.116 0.000 2.439 171 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 171 I C 2.184 178.164 176.117 -0.228 0.000 1.139 171 I CA 1.128 62.322 61.300 -0.176 0.000 1.438 171 I CB -1.070 36.815 38.000 -0.192 0.000 1.085 171 I HN 0.289 nan 8.210 nan 0.000 0.427 172 Q N 0.548 120.290 119.800 -0.097 0.000 2.224 172 Q HA -0.158 4.182 4.340 -0.000 0.000 0.203 172 Q C 1.873 177.808 176.000 -0.107 0.000 0.970 172 Q CA 0.989 56.749 55.803 -0.072 0.000 0.865 172 Q CB -0.120 28.647 28.738 0.047 0.000 0.922 172 Q HN 0.563 nan 8.270 nan 0.000 0.445 173 E N 0.835 120.976 120.200 -0.098 0.000 2.208 173 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 173 E C 0.871 177.417 176.600 -0.091 0.000 0.988 173 E CA 0.460 56.813 56.400 -0.078 0.000 0.828 173 E CB 0.225 29.880 29.700 -0.076 0.000 0.763 173 E HN 0.188 nan 8.360 nan 0.000 0.478 174 R N -0.113 120.307 120.500 -0.134 0.000 2.702 174 R HA 0.257 4.597 4.340 -0.000 0.000 0.314 174 R C 1.153 177.330 176.300 -0.206 0.000 1.152 174 R CA -0.031 55.988 56.100 -0.135 0.000 1.097 174 R CB 0.650 30.874 30.300 -0.127 0.000 1.343 174 R HN 0.009 nan 8.270 nan 0.000 0.575 175 A N -0.051 122.587 122.820 -0.303 0.000 2.066 175 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 175 A C 0.665 177.834 177.584 -0.692 0.000 1.157 175 A CA 1.084 52.793 52.037 -0.547 0.000 0.670 175 A CB -0.018 18.539 19.000 -0.739 0.000 0.804 175 A HN 0.379 nan 8.150 nan 0.000 0.453 176 Y N -1.780 118.495 120.300 -0.041 0.000 2.717 176 Y HA 0.443 4.993 4.550 -0.000 0.000 0.250 176 Y C 0.450 176.322 175.900 -0.047 0.000 1.149 176 Y CA -0.430 57.645 58.100 -0.041 0.000 1.211 176 Y CB 0.528 38.970 38.460 -0.030 0.000 1.289 176 Y HN 0.210 nan 8.280 nan 0.000 0.552 177 R N 0.394 120.912 120.500 0.030 0.000 2.561 177 R HA 0.264 4.604 4.340 -0.000 0.000 0.266 177 R C -1.839 174.440 176.300 -0.034 0.000 1.091 177 R CA -0.500 55.605 56.100 0.007 0.000 0.927 177 R CB 1.478 31.791 30.300 0.023 0.000 1.240 177 R HN -0.037 nan 8.270 nan 0.000 0.449 178 D N 1.803 122.181 120.400 -0.036 0.000 2.340 178 D HA 0.329 4.969 4.640 -0.000 0.000 0.251 178 D C -0.613 175.663 176.300 -0.040 0.000 1.080 178 D CA 0.095 54.066 54.000 -0.047 0.000 0.971 178 D CB 1.531 42.305 40.800 -0.043 0.000 1.137 178 D HN 0.431 nan 8.370 nan 0.000 0.475 179 E N 0.275 120.448 120.200 -0.046 0.000 2.422 179 E HA 0.218 4.568 4.350 -0.000 0.000 0.289 179 E C -0.800 175.774 176.600 -0.043 0.000 0.985 179 E CA -0.692 55.684 56.400 -0.040 0.000 0.812 179 E CB 1.849 31.527 29.700 -0.037 0.000 1.226 179 E HN 0.234 nan 8.360 nan 0.000 0.419 180 V N 1.540 121.432 119.914 -0.037 0.000 3.061 180 V HA 0.251 4.370 4.120 -0.000 0.000 0.306 180 V C -2.122 173.947 176.094 -0.041 0.000 1.118 180 V CA -0.827 61.449 62.300 -0.041 0.000 1.231 180 V CB -0.237 31.563 31.823 -0.037 0.000 0.956 180 V HN 0.549 nan 8.190 nan 0.000 0.499 181 P HA 0.190 nan 4.420 nan 0.000 0.271 181 P C -0.008 177.276 177.300 -0.026 0.000 1.218 181 P CA -0.030 63.045 63.100 -0.042 0.000 0.780 181 P CB 0.835 32.498 31.700 -0.061 0.000 0.901 182 S N 2.384 118.087 115.700 0.005 0.000 2.608 182 S HA 0.109 4.579 4.470 -0.000 0.000 0.261 182 S C 1.695 176.294 174.600 -0.002 0.000 1.314 182 S CA -0.785 57.428 58.200 0.022 0.000 0.992 182 S CB 0.029 63.280 63.200 0.085 0.000 0.935 182 S HN 0.256 nan 8.310 nan 0.000 0.564 183 L N 0.787 122.002 121.223 -0.013 0.000 2.042 183 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 183 L C 2.970 179.804 176.870 -0.060 0.000 1.076 183 L CA 2.372 57.189 54.840 -0.038 0.000 0.749 183 L CB -2.500 39.538 42.059 -0.035 0.000 0.893 183 L HN 0.967 nan 8.230 nan 0.000 0.432 184 A N -0.688 122.095 122.820 -0.063 0.000 1.902 184 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 184 A C 2.415 179.913 177.584 -0.144 0.000 1.181 184 A CA 2.257 54.201 52.037 -0.155 0.000 0.623 184 A CB -0.845 17.981 19.000 -0.290 0.000 0.818 184 A HN 0.407 nan 8.150 nan 0.000 0.443 185 T N 0.413 114.977 114.554 0.016 0.000 2.746 185 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 185 T C 1.786 176.411 174.700 -0.125 0.000 1.039 185 T CA 1.433 63.540 62.100 0.011 0.000 1.142 185 T CB -0.280 68.621 68.868 0.055 0.000 0.866 185 T HN 0.310 nan 8.240 nan 0.000 0.444 186 I N 1.047 121.545 120.570 -0.119 0.000 2.226 186 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 186 I C 2.700 178.734 176.117 -0.138 0.000 1.100 186 I CA 1.121 62.332 61.300 -0.148 0.000 1.374 186 I CB -1.425 36.498 38.000 -0.127 0.000 1.057 186 I HN 0.226 nan 8.210 nan 0.000 0.413 187 S N 0.675 116.298 115.700 -0.128 0.000 2.368 187 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 187 S C 2.121 176.641 174.600 -0.134 0.000 1.030 187 S CA 1.059 59.195 58.200 -0.107 0.000 0.999 187 S CB -0.104 63.032 63.200 -0.106 0.000 0.844 187 S HN 0.310 nan 8.310 nan 0.000 0.459 188 L N 0.974 122.036 121.223 -0.268 0.000 2.005 188 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 188 L C 2.639 179.273 176.870 -0.393 0.000 1.072 188 L CA 1.659 56.186 54.840 -0.522 0.000 0.744 188 L CB -0.778 40.723 42.059 -0.929 0.000 0.895 188 L HN 0.388 nan 8.230 nan 0.000 0.433 189 E N 0.191 120.206 120.200 -0.310 0.000 2.097 189 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 189 E C 1.792 178.476 176.600 0.141 0.000 1.000 189 E CA 1.408 57.789 56.400 -0.031 0.000 0.804 189 E CB -0.172 29.500 29.700 -0.046 0.000 0.740 189 E HN 0.469 nan 8.360 nan 0.000 0.454 190 N N -0.160 118.581 118.700 0.069 0.000 2.409 190 N HA -0.018 4.722 4.740 -0.000 0.000 0.179 190 N C 1.048 176.653 175.510 0.157 0.000 1.032 190 N CA 0.672 53.795 53.050 0.121 0.000 0.898 190 N CB 0.334 38.851 38.487 0.050 0.000 0.971 190 N HN -0.026 nan 8.380 nan 0.000 0.441 191 S N -0.936 114.865 115.700 0.168 0.000 2.539 191 S HA 0.049 4.519 4.470 -0.000 0.000 0.221 191 S C 1.161 175.935 174.600 0.290 0.000 0.987 191 S CA -0.705 57.601 58.200 0.177 0.000 0.929 191 S CB 0.116 63.393 63.200 0.129 0.000 0.832 191 S HN 0.423 nan 8.310 nan 0.000 0.492 192 W N 3.131 124.568 121.300 0.228 0.000 2.318 192 W HA -0.235 4.425 4.660 -0.000 0.000 0.313 192 W C 2.529 179.115 176.519 0.111 0.000 1.221 192 W CA 1.654 59.157 57.345 0.263 0.000 1.266 192 W CB -0.692 28.951 29.460 0.306 0.000 1.150 192 W HN 0.333 nan 8.180 nan 0.000 0.496 193 S N -0.329 115.400 115.700 0.048 0.000 2.368 193 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 193 S C 2.109 176.610 174.600 -0.165 0.000 1.029 193 S CA 1.898 59.995 58.200 -0.172 0.000 0.988 193 S CB -1.148 62.060 63.200 0.014 0.000 0.838 193 S HN 0.332 nan 8.310 nan 0.000 0.462 194 G N 1.387 110.149 108.800 -0.064 0.000 2.421 194 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 194 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 194 G C 1.491 176.289 174.900 -0.171 0.000 1.171 194 G CA 0.915 45.965 45.100 -0.083 0.000 0.775 194 G HN 0.507 nan 8.290 nan 0.000 0.543 195 L N 0.389 121.531 121.223 -0.135 0.000 2.109 195 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 195 L C 3.197 179.912 176.870 -0.260 0.000 1.086 195 L CA 0.938 55.673 54.840 -0.176 0.000 0.760 195 L CB -0.143 41.938 42.059 0.036 0.000 0.910 195 L HN 0.174 nan 8.230 nan 0.000 0.437 196 S N -0.522 114.990 115.700 -0.312 0.000 2.370 196 S HA -0.242 4.227 4.470 -0.000 0.000 0.226 196 S C 1.971 176.403 174.600 -0.280 0.000 1.033 196 S CA 1.429 59.404 58.200 -0.375 0.000 1.011 196 S CB -0.130 62.674 63.200 -0.661 0.000 0.852 196 S HN 0.299 nan 8.310 nan 0.000 0.457 197 K N 0.554 120.790 120.400 -0.274 0.000 2.062 197 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 197 K C 2.059 178.509 176.600 -0.251 0.000 1.051 197 K CA 0.912 57.066 56.287 -0.221 0.000 0.941 197 K CB -0.045 32.343 32.500 -0.186 0.000 0.719 197 K HN 0.213 nan 8.250 nan 0.000 0.440 198 Q N 0.386 119.939 119.800 -0.412 0.000 2.230 198 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 198 Q C 2.087 177.766 176.000 -0.535 0.000 0.963 198 Q CA 0.912 56.320 55.803 -0.659 0.000 0.866 198 Q CB 0.034 27.998 28.738 -1.289 0.000 0.931 198 Q HN 0.428 nan 8.270 nan 0.000 0.452 199 I N 0.387 120.760 120.570 -0.329 0.000 2.286 199 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 199 I C 2.337 178.522 176.117 0.114 0.000 1.104 199 I CA 0.900 62.207 61.300 0.012 0.000 1.397 199 I CB -0.061 37.968 38.000 0.049 0.000 1.072 199 I HN 0.183 nan 8.210 nan 0.000 0.417 200 Q N 0.187 119.982 119.800 -0.007 0.000 2.046 200 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 200 Q C 2.170 178.186 176.000 0.028 0.000 0.975 200 Q CA 1.383 57.190 55.803 0.006 0.000 0.836 200 Q CB -0.099 28.610 28.738 -0.048 0.000 0.896 200 Q HN 0.304 nan 8.270 nan 0.000 0.428 201 L N 0.096 121.318 121.223 -0.002 0.000 2.265 201 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 201 L C 2.048 178.969 176.870 0.085 0.000 1.117 201 L CA 1.442 56.292 54.840 0.017 0.000 0.782 201 L CB -0.710 41.332 42.059 -0.028 0.000 0.914 201 L HN 0.169 nan 8.230 nan 0.000 0.441 202 A N -1.180 121.735 122.820 0.158 0.000 2.067 202 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 202 A C 1.032 178.792 177.584 0.293 0.000 1.156 202 A CA 0.078 52.260 52.037 0.242 0.000 0.683 202 A CB -0.488 18.688 19.000 0.295 0.000 0.808 202 A HN 0.507 nan 8.150 nan 0.000 0.455 203 Q N -1.044 118.920 119.800 0.272 0.000 2.289 203 Q HA 0.443 4.783 4.340 -0.000 0.000 0.273 203 Q C 0.900 176.949 176.000 0.082 0.000 1.029 203 Q CA 0.292 56.175 55.803 0.133 0.000 0.896 203 Q CB 0.379 29.090 28.738 -0.045 0.000 1.182 203 Q HN 0.676 nan 8.270 nan 0.000 0.385 204 G N 2.937 111.781 108.800 0.073 0.000 2.217 204 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.246 204 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.246 204 G C 0.470 175.407 174.900 0.060 0.000 0.990 204 G CA 0.219 45.348 45.100 0.047 0.000 0.627 204 G HN 0.615 nan 8.290 nan 0.000 0.522 205 N N 1.118 119.871 118.700 0.090 0.000 2.338 205 N HA 0.201 4.941 4.740 -0.000 0.000 0.251 205 N C 0.961 176.518 175.510 0.080 0.000 1.199 205 N CA 0.225 53.320 53.050 0.076 0.000 0.879 205 N CB -0.311 38.222 38.487 0.077 0.000 1.159 205 N HN 0.285 nan 8.380 nan 0.000 0.514 206 N N 0.130 118.885 118.700 0.092 0.000 2.741 206 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 206 N C 0.734 176.290 175.510 0.077 0.000 1.115 206 N CA 1.195 54.293 53.050 0.080 0.000 0.724 206 N CB -1.546 36.966 38.487 0.042 0.000 1.090 206 N HN 0.544 nan 8.380 nan 0.000 0.558 207 G N -1.175 107.700 108.800 0.125 0.000 2.168 207 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.263 207 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.263 207 G C 0.066 174.936 174.900 -0.049 0.000 0.977 207 G CA 0.475 45.566 45.100 -0.016 0.000 0.659 207 G HN 0.434 nan 8.290 nan 0.000 0.533 208 I N 1.546 122.128 120.570 0.020 0.000 2.371 208 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 208 I C 0.571 176.779 176.117 0.152 0.000 1.028 208 I CA -1.334 59.973 61.300 0.013 0.000 1.345 208 I CB 0.084 38.089 38.000 0.008 0.000 1.407 208 I HN -0.131 nan 8.210 nan 0.000 0.501 209 F N 5.682 125.614 119.950 -0.031 0.000 2.389 209 F HA 0.340 4.867 4.527 -0.000 0.000 0.337 209 F C 1.746 177.539 175.800 -0.012 0.000 1.112 209 F CA -0.666 57.321 58.000 -0.021 0.000 1.192 209 F CB 0.386 39.370 39.000 -0.027 0.000 1.185 209 F HN 0.390 nan 8.300 nan 0.000 0.552 210 R N 0.413 121.015 120.500 0.169 0.000 2.119 210 R HA 0.048 4.388 4.340 -0.000 0.000 0.222 210 R C 0.004 176.352 176.300 0.080 0.000 1.088 210 R CA 0.761 56.912 56.100 0.085 0.000 0.984 210 R CB -0.647 29.676 30.300 0.038 0.000 0.884 210 R HN 0.525 nan 8.270 nan 0.000 0.447 211 T N 2.108 116.718 114.554 0.093 0.000 3.011 211 T HA 0.356 4.706 4.350 -0.000 0.000 0.303 211 T C -2.810 171.981 174.700 0.152 0.000 0.997 211 T CA -1.562 60.585 62.100 0.077 0.000 1.007 211 T CB 2.869 71.751 68.868 0.024 0.000 1.017 211 T HN -0.165 nan 8.240 nan 0.000 0.443 212 P HA 0.249 nan 4.420 nan 0.000 0.271 212 P C -0.512 176.883 177.300 0.158 0.000 1.216 212 P CA -0.535 62.683 63.100 0.197 0.000 0.771 212 P CB 0.427 32.182 31.700 0.093 0.000 0.864 213 I N 3.655 124.353 120.570 0.214 0.000 2.331 213 I HA 0.176 4.346 4.170 -0.000 0.000 0.292 213 I C 0.032 176.206 176.117 0.095 0.000 0.998 213 I CA -0.563 60.822 61.300 0.140 0.000 1.267 213 I CB 1.316 39.423 38.000 0.178 0.000 1.386 213 I HN 0.034 nan 8.210 nan 0.000 0.476 214 V N 7.650 127.598 119.914 0.056 0.000 2.364 214 V HA 0.372 4.492 4.120 -0.000 0.000 0.272 214 V C 0.085 176.191 176.094 0.019 0.000 1.036 214 V CA -0.427 61.892 62.300 0.030 0.000 0.880 214 V CB 1.657 33.492 31.823 0.019 0.000 0.991 214 V HN 0.408 nan 8.190 nan 0.000 0.460 215 L N 4.571 125.797 121.223 0.005 0.000 2.279 215 L HA 0.602 4.942 4.340 -0.000 0.000 0.262 215 L C 0.601 177.444 176.870 -0.045 0.000 1.019 215 L CA 0.043 54.870 54.840 -0.022 0.000 0.823 215 L CB 2.361 44.410 42.059 -0.015 0.000 1.358 215 L HN 0.462 nan 8.230 nan 0.000 0.432 216 V N -2.899 116.969 119.914 -0.076 0.000 3.528 216 V HA 0.363 4.483 4.120 -0.000 0.000 0.294 216 V C -0.206 175.823 176.094 -0.108 0.000 1.404 216 V CA -0.538 61.714 62.300 -0.079 0.000 1.065 216 V CB -0.446 31.336 31.823 -0.069 0.000 0.904 216 V HN 0.807 nan 8.190 nan 0.000 0.435 217 D N 2.569 122.878 120.400 -0.152 0.000 4.807 217 D HA -0.254 4.385 4.640 -0.000 0.000 0.089 217 D C 0.414 176.624 176.300 -0.149 0.000 0.920 217 D CA 1.498 55.380 54.000 -0.197 0.000 0.535 217 D CB -0.585 40.132 40.800 -0.139 0.000 1.119 217 D HN 0.761 nan 8.370 nan 0.000 0.589 218 N N 2.256 120.849 118.700 -0.179 0.000 1.830 218 N HA -0.254 4.486 4.740 -0.000 0.000 0.322 218 N C 0.718 176.213 175.510 -0.024 0.000 1.272 218 N CA 1.170 54.188 53.050 -0.053 0.000 0.789 218 N CB 0.170 38.683 38.487 0.043 0.000 1.014 218 N HN 0.570 nan 8.380 nan 0.000 0.502 219 K N 1.218 121.613 120.400 -0.008 0.000 3.384 219 K HA -0.113 4.207 4.320 -0.000 0.000 0.249 219 K C 0.416 177.008 176.600 -0.014 0.000 1.267 219 K CA 0.732 57.016 56.287 -0.005 0.000 0.906 219 K CB -1.416 31.081 32.500 -0.004 0.000 1.592 219 K HN 0.898 nan 8.250 nan 0.000 0.549 220 G N 0.394 109.180 108.800 -0.023 0.000 2.141 220 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.242 220 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.242 220 G C -0.461 174.422 174.900 -0.030 0.000 0.982 220 G CA 0.307 45.391 45.100 -0.027 0.000 0.662 220 G HN 0.657 nan 8.290 nan 0.000 0.527 221 N N -0.692 117.987 118.700 -0.034 0.000 2.497 221 N HA 0.473 5.212 4.740 -0.000 0.000 0.268 221 N C 0.154 175.642 175.510 -0.036 0.000 1.171 221 N CA -0.632 52.398 53.050 -0.032 0.000 0.948 221 N CB 0.780 39.248 38.487 -0.031 0.000 1.069 221 N HN 0.241 nan 8.380 nan 0.000 0.460 222 R N 2.454 122.937 120.500 -0.028 0.000 2.408 222 R HA 0.163 4.503 4.340 -0.000 0.000 0.308 222 R C -0.653 175.633 176.300 -0.022 0.000 1.210 222 R CA -0.574 55.511 56.100 -0.025 0.000 1.115 222 R CB -0.240 30.049 30.300 -0.019 0.000 1.127 222 R HN 0.620 nan 8.270 nan 0.000 0.523 223 V N 0.428 120.327 119.914 -0.026 0.000 2.834 223 V HA 0.536 4.656 4.120 -0.000 0.000 0.313 223 V C -0.457 175.631 176.094 -0.009 0.000 1.060 223 V CA -0.817 61.469 62.300 -0.022 0.000 0.989 223 V CB 1.984 33.788 31.823 -0.031 0.000 1.041 223 V HN 0.588 nan 8.190 nan 0.000 0.459 224 Q N 2.941 122.736 119.800 -0.009 0.000 2.333 224 Q HA 0.547 4.887 4.340 -0.000 0.000 0.265 224 Q C -1.281 174.715 176.000 -0.008 0.000 0.989 224 Q CA -0.741 55.066 55.803 0.006 0.000 0.842 224 Q CB 2.203 30.942 28.738 0.002 0.000 1.262 224 Q HN 0.686 nan 8.270 nan 0.000 0.451 225 I N 2.062 122.650 120.570 0.029 0.000 2.312 225 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 225 I C 0.977 177.036 176.117 -0.097 0.000 1.008 225 I CA -0.020 61.266 61.300 -0.024 0.000 1.226 225 I CB 1.148 39.214 38.000 0.110 0.000 1.371 225 I HN 0.611 nan 8.210 nan 0.000 0.468 226 T N 5.377 119.724 114.554 -0.344 0.000 2.971 226 T HA 0.133 4.483 4.350 -0.000 0.000 0.252 226 T C 0.298 174.535 174.700 -0.771 0.000 1.022 226 T CA 0.208 62.077 62.100 -0.384 0.000 0.980 226 T CB 0.115 68.868 68.868 -0.191 0.000 1.044 226 T HN 0.879 nan 8.240 nan 0.000 0.501 227 N N -2.220 115.822 118.700 -1.096 0.000 3.185 227 N HA 0.188 4.928 4.740 -0.000 0.000 0.238 227 N C 0.184 175.244 175.510 -0.750 0.000 1.451 227 N CA -0.686 51.810 53.050 -0.923 0.000 0.888 227 N CB 0.625 38.868 38.487 -0.406 0.000 1.413 227 N HN -0.248 nan 8.380 nan 0.000 0.511 228 V N -0.049 119.573 119.914 -0.487 0.000 2.982 228 V HA -0.194 3.926 4.120 -0.000 0.000 0.265 228 V C 2.102 178.037 176.094 -0.265 0.000 1.122 228 V CA 2.376 64.455 62.300 -0.368 0.000 1.143 228 V CB -1.295 30.137 31.823 -0.651 0.000 0.726 228 V HN 0.963 nan 8.190 nan 0.000 0.507 229 T N -3.451 110.961 114.554 -0.236 0.000 3.043 229 T HA -0.009 4.341 4.350 -0.000 0.000 0.263 229 T C 1.233 175.862 174.700 -0.119 0.000 1.094 229 T CA 0.805 62.816 62.100 -0.147 0.000 1.127 229 T CB -0.128 68.671 68.868 -0.116 0.000 0.905 229 T HN 0.402 nan 8.240 nan 0.000 0.490 230 S N 1.060 116.667 115.700 -0.154 0.000 2.558 230 S HA 0.074 4.544 4.470 -0.000 0.000 0.287 230 S C 1.108 175.676 174.600 -0.054 0.000 1.321 230 S CA -0.415 57.719 58.200 -0.109 0.000 1.048 230 S CB 0.638 63.758 63.200 -0.134 0.000 0.844 230 S HN 0.472 nan 8.310 nan 0.000 0.512 231 K N 3.244 123.627 120.400 -0.029 0.000 2.147 231 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 231 K C 1.836 178.454 176.600 0.030 0.000 1.049 231 K CA 1.348 57.636 56.287 0.000 0.000 0.936 231 K CB -0.483 32.016 32.500 -0.002 0.000 0.722 231 K HN 0.450 nan 8.250 nan 0.000 0.446 232 V N 0.407 120.345 119.914 0.041 0.000 2.407 232 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 232 V C 2.096 178.256 176.094 0.110 0.000 1.055 232 V CA 1.484 63.843 62.300 0.098 0.000 1.049 232 V CB -0.406 31.488 31.823 0.118 0.000 0.662 232 V HN 0.080 nan 8.190 nan 0.000 0.455 233 V N 0.717 120.676 119.914 0.075 0.000 2.302 233 V HA -0.190 3.930 4.120 -0.000 0.000 0.243 233 V C 2.829 178.947 176.094 0.039 0.000 1.036 233 V CA 2.354 64.692 62.300 0.063 0.000 1.020 233 V CB -1.093 30.752 31.823 0.037 0.000 0.657 233 V HN 0.779 nan 8.190 nan 0.000 0.453 234 T N -2.056 112.509 114.554 0.019 0.000 2.867 234 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 234 T C 1.718 176.435 174.700 0.029 0.000 1.057 234 T CA 1.914 64.025 62.100 0.019 0.000 1.136 234 T CB -0.110 68.760 68.868 0.004 0.000 0.874 234 T HN 0.453 nan 8.240 nan 0.000 0.466 235 S N 0.625 116.349 115.700 0.040 0.000 3.066 235 S HA 0.209 4.679 4.470 -0.000 0.000 0.235 235 S C 1.771 176.412 174.600 0.069 0.000 0.995 235 S CA -0.003 58.227 58.200 0.049 0.000 0.835 235 S CB -0.590 62.642 63.200 0.053 0.000 0.814 235 S HN 0.591 nan 8.310 nan 0.000 0.594 236 N N 1.139 119.903 118.700 0.106 0.000 2.003 236 N HA -0.037 4.703 4.740 -0.000 0.000 0.195 236 N C 0.529 176.111 175.510 0.121 0.000 1.083 236 N CA 0.742 53.895 53.050 0.171 0.000 0.875 236 N CB -0.289 38.342 38.487 0.241 0.000 1.067 236 N HN 0.232 nan 8.380 nan 0.000 0.428 237 I N 1.747 122.369 120.570 0.087 0.000 3.045 237 I HA -0.186 3.984 4.170 -0.000 0.000 0.306 237 I C 0.627 176.678 176.117 -0.110 0.000 1.232 237 I CA 0.276 61.494 61.300 -0.137 0.000 1.415 237 I CB 0.477 38.444 38.000 -0.054 0.000 1.364 237 I HN 0.494 nan 8.210 nan 0.000 0.538 238 Q N 6.888 126.584 119.800 -0.173 0.000 2.352 238 Q HA 0.345 4.685 4.340 -0.000 0.000 0.212 238 Q C -0.467 175.460 176.000 -0.122 0.000 0.888 238 Q CA 0.410 56.135 55.803 -0.129 0.000 0.934 238 Q CB 0.991 29.651 28.738 -0.131 0.000 1.093 238 Q HN 0.609 nan 8.270 nan 0.000 0.523 239 L N 0.578 121.763 121.223 -0.064 0.000 2.424 239 L HA 0.534 4.874 4.340 -0.000 0.000 0.258 239 L C -1.160 175.798 176.870 0.147 0.000 0.995 239 L CA -0.707 54.149 54.840 0.027 0.000 0.821 239 L CB 2.327 44.423 42.059 0.061 0.000 1.383 239 L HN -0.112 nan 8.230 nan 0.000 0.410 240 L N 2.642 123.891 121.223 0.044 0.000 2.386 240 L HA 0.513 4.853 4.340 -0.000 0.000 0.271 240 L C -0.702 176.079 176.870 -0.149 0.000 0.993 240 L CA -0.497 54.277 54.840 -0.110 0.000 0.819 240 L CB 2.421 44.405 42.059 -0.125 0.000 1.294 240 L HN 0.421 nan 8.230 nan 0.000 0.414 241 L N 2.841 123.786 121.223 -0.464 0.000 2.331 241 L HA 0.264 4.603 4.340 -0.000 0.000 0.278 241 L C 0.251 176.969 176.870 -0.254 0.000 1.106 241 L CA -0.090 54.508 54.840 -0.404 0.000 0.824 241 L CB 1.140 42.729 42.059 -0.783 0.000 1.142 241 L HN 0.722 nan 8.230 nan 0.000 0.443 242 N N 1.250 119.872 118.700 -0.131 0.000 2.454 242 N HA -0.072 4.668 4.740 -0.000 0.000 0.260 242 N C 1.407 176.852 175.510 -0.109 0.000 1.218 242 N CA 0.330 53.323 53.050 -0.095 0.000 0.904 242 N CB 0.984 39.442 38.487 -0.048 0.000 1.065 242 N HN 0.695 nan 8.380 nan 0.000 0.462 243 T N 0.850 115.342 114.554 -0.104 0.000 2.918 243 T HA -0.187 4.162 4.350 -0.000 0.000 0.271 243 T C 1.718 176.375 174.700 -0.072 0.000 1.104 243 T CA 0.817 62.860 62.100 -0.095 0.000 1.114 243 T CB -0.142 68.678 68.868 -0.080 0.000 0.855 243 T HN 0.412 nan 8.240 nan 0.000 0.518 244 R N 1.545 122.009 120.500 -0.061 0.000 2.323 244 R HA 0.193 4.533 4.340 -0.000 0.000 0.198 244 R C 0.646 176.916 176.300 -0.049 0.000 0.988 244 R CA 0.471 56.542 56.100 -0.048 0.000 1.041 244 R CB -0.648 29.628 30.300 -0.040 0.000 0.926 244 R HN 0.648 nan 8.270 nan 0.000 0.476 245 N N -0.868 117.797 118.700 -0.060 0.000 2.194 245 N HA 0.226 4.966 4.740 -0.000 0.000 0.231 245 N C -0.233 175.237 175.510 -0.066 0.000 1.247 245 N CA -0.271 52.743 53.050 -0.059 0.000 0.884 245 N CB 1.103 39.559 38.487 -0.052 0.000 1.146 245 N HN -0.030 nan 8.380 nan 0.000 0.516 246 I N 0.000 120.527 120.570 -0.072 0.000 2.984 246 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 246 I CA 0.000 61.258 61.300 -0.070 0.000 1.566 246 I CB 0.000 37.940 38.000 -0.100 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494