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 1wkp_1_A DATA FIRST_RESID 6 DATA SEQUENCE RDPLIVSRVV GDVLDPFNRS ITLKVTYGQR EVTNGLNLRP SQVQNKPRVE DATA SEQUENCE IGGEDLRNFY TLVMVDPDVP SPSNPHLREY LHWLVTDIPA TTGTTFGNEI DATA SEQUENCE VSYENPSPTA GIHRVVFILF RQLGRQTVYA PGWRQNFNTR EFAEIYNLGL DATA SEQUENCE PVAAVFYNSQ RES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.310 176.300 0.016 0.000 0.893 6 R CA 0.000 56.107 56.100 0.011 0.000 0.921 6 R CB 0.000 30.307 30.300 0.012 0.000 0.687 7 D N -0.291 120.120 120.400 0.018 0.000 2.493 7 D HA 0.490 5.130 4.640 0.000 0.000 0.239 7 D C -2.006 174.332 176.300 0.064 0.000 1.049 7 D CA -1.563 52.455 54.000 0.029 0.000 1.008 7 D CB 2.686 43.489 40.800 0.006 0.000 1.398 7 D HN -0.068 nan 8.370 nan 0.000 0.513 8 P HA -0.010 nan 4.420 nan 0.000 0.221 8 P C 1.494 178.947 177.300 0.256 0.000 1.145 8 P CA 0.967 64.181 63.100 0.190 0.000 0.795 8 P CB 0.188 32.009 31.700 0.201 0.000 0.775 9 L N -2.168 119.163 121.223 0.180 0.000 2.341 9 L HA 0.019 4.359 4.340 0.000 0.000 0.214 9 L C 2.192 179.087 176.870 0.043 0.000 1.115 9 L CA 0.654 55.575 54.840 0.135 0.000 0.820 9 L CB -0.329 41.825 42.059 0.159 0.000 0.944 9 L HN -0.062 nan 8.230 nan 0.000 0.452 10 I N -1.372 119.223 120.570 0.042 0.000 2.429 10 I HA -0.155 4.016 4.170 0.000 0.000 0.247 10 I C 2.306 178.434 176.117 0.017 0.000 1.099 10 I CA 0.517 61.830 61.300 0.022 0.000 1.422 10 I CB 0.038 38.048 38.000 0.017 0.000 1.112 10 I HN -0.086 nan 8.210 nan 0.000 0.430 11 V N 0.803 120.739 119.914 0.037 0.000 2.407 11 V HA -0.252 3.868 4.120 0.000 0.000 0.248 11 V C 2.414 178.524 176.094 0.026 0.000 1.055 11 V CA 2.257 64.582 62.300 0.041 0.000 1.049 11 V CB -0.773 31.089 31.823 0.065 0.000 0.662 11 V HN 0.595 nan 8.190 nan 0.000 0.455 12 S N -0.602 115.103 115.700 0.008 0.000 2.603 12 S HA -0.003 4.467 4.470 0.000 0.000 0.220 12 S C 1.047 175.559 174.600 -0.148 0.000 0.967 12 S CA 0.160 58.310 58.200 -0.083 0.000 0.920 12 S CB -0.261 62.779 63.200 -0.266 0.000 0.773 12 S HN 0.633 nan 8.310 nan 0.000 0.529 13 R N -0.748 119.698 120.500 -0.089 0.000 3.875 13 R HA -0.134 4.206 4.340 0.000 0.000 0.321 13 R C 0.622 176.862 176.300 -0.100 0.000 1.196 13 R CA 0.636 56.695 56.100 -0.069 0.000 0.868 13 R CB -2.720 27.550 30.300 -0.051 0.000 1.333 13 R HN 0.411 nan 8.270 nan 0.000 0.522 14 V N 0.251 120.065 119.914 -0.166 0.000 2.270 14 V HA -0.124 3.996 4.120 0.000 0.000 0.245 14 V C 1.385 177.478 176.094 -0.002 0.000 1.043 14 V CA 1.890 64.104 62.300 -0.143 0.000 1.014 14 V CB 0.057 31.734 31.823 -0.243 0.000 0.645 14 V HN 0.216 nan 8.190 nan 0.000 0.447 15 V N 1.002 120.945 119.914 0.048 0.000 2.397 15 V HA 0.563 4.683 4.120 0.000 0.000 0.262 15 V C 0.978 177.102 176.094 0.051 0.000 1.047 15 V CA 1.236 63.599 62.300 0.104 0.000 1.003 15 V CB -0.299 31.603 31.823 0.132 0.000 1.037 15 V HN 0.655 nan 8.190 nan 0.000 0.480 16 G N 4.210 113.039 108.800 0.049 0.000 2.893 16 G HA2 -0.155 3.805 3.960 0.000 0.000 0.160 16 G HA3 -0.155 3.805 3.960 0.000 0.000 0.160 16 G C 0.539 175.453 174.900 0.024 0.000 2.432 16 G CA 0.214 45.333 45.100 0.030 0.000 1.388 16 G HN 0.515 nan 8.290 nan 0.000 0.415 17 D N 0.652 121.055 120.400 0.005 0.000 2.117 17 D HA 0.047 4.687 4.640 0.000 0.000 0.197 17 D C 2.577 178.888 176.300 0.018 0.000 0.987 17 D CA 1.947 55.948 54.000 0.002 0.000 0.829 17 D CB -0.013 40.774 40.800 -0.023 0.000 0.961 17 D HN 0.324 nan 8.370 nan 0.000 0.460 18 V N -0.418 119.511 119.914 0.025 0.000 2.806 18 V HA 0.162 4.282 4.120 0.000 0.000 0.239 18 V C 0.991 177.132 176.094 0.077 0.000 1.113 18 V CA 0.377 62.708 62.300 0.051 0.000 1.137 18 V CB 0.438 32.289 31.823 0.046 0.000 0.865 18 V HN -0.008 nan 8.190 nan 0.000 0.482 19 L N 0.011 121.283 121.223 0.083 0.000 2.341 19 L HA 0.571 4.911 4.340 0.000 0.000 0.267 19 L C -0.841 176.107 176.870 0.130 0.000 1.009 19 L CA -0.793 54.110 54.840 0.105 0.000 0.819 19 L CB 1.844 43.962 42.059 0.097 0.000 1.323 19 L HN 0.077 nan 8.230 nan 0.000 0.425 20 D N 1.157 121.642 120.400 0.142 0.000 2.354 20 D HA 0.255 4.896 4.640 0.000 0.000 0.247 20 D C -2.302 174.148 176.300 0.250 0.000 1.138 20 D CA -1.165 52.928 54.000 0.154 0.000 0.958 20 D CB 0.670 41.550 40.800 0.132 0.000 1.144 20 D HN 0.171 nan 8.370 nan 0.000 0.458 21 P HA 0.099 nan 4.420 nan 0.000 0.262 21 P C -0.711 176.763 177.300 0.289 0.000 1.182 21 P CA 0.322 63.534 63.100 0.186 0.000 0.761 21 P CB 0.059 31.814 31.700 0.091 0.000 0.795 22 F N 0.213 120.186 119.950 0.038 0.000 2.686 22 F HA 0.607 5.134 4.527 0.000 0.000 0.311 22 F C -1.187 174.631 175.800 0.032 0.000 1.128 22 F CA -1.519 56.504 58.000 0.038 0.000 0.946 22 F CB 1.201 40.224 39.000 0.038 0.000 1.336 22 F HN -0.014 nan 8.300 nan 0.000 0.457 23 N N 1.650 120.368 118.700 0.030 0.000 2.437 23 N HA 0.335 5.075 4.740 0.000 0.000 0.259 23 N C -0.941 174.592 175.510 0.038 0.000 0.983 23 N CA -0.519 52.486 53.050 -0.074 0.000 0.937 23 N CB 0.893 39.384 38.487 0.007 0.000 1.122 23 N HN 0.665 nan 8.380 nan 0.000 0.499 24 R N 1.297 121.738 120.500 -0.098 0.000 2.537 24 R HA 0.014 4.354 4.340 0.000 0.000 0.281 24 R C 0.726 177.075 176.300 0.082 0.000 0.988 24 R CA 0.576 56.729 56.100 0.088 0.000 1.077 24 R CB 0.308 30.614 30.300 0.010 0.000 0.932 24 R HN 0.782 nan 8.270 nan 0.000 0.409 25 S N 2.223 117.990 115.700 0.111 0.000 2.691 25 S HA 0.119 4.589 4.470 0.000 0.000 0.258 25 S C 0.535 175.159 174.600 0.040 0.000 1.078 25 S CA -0.528 57.714 58.200 0.070 0.000 1.000 25 S CB 0.084 63.336 63.200 0.088 0.000 0.942 25 S HN 0.607 nan 8.310 nan 0.000 0.521 26 I N 0.461 121.049 120.570 0.030 0.000 2.785 26 I HA 0.670 4.840 4.170 0.000 0.000 0.302 26 I C -0.790 175.296 176.117 -0.051 0.000 1.069 26 I CA -0.743 60.538 61.300 -0.032 0.000 1.045 26 I CB 1.901 39.845 38.000 -0.094 0.000 1.236 26 I HN -0.200 nan 8.210 nan 0.000 0.429 27 T N 5.392 119.900 114.554 -0.076 0.000 2.933 27 T HA 0.279 4.629 4.350 0.000 0.000 0.306 27 T C -0.448 174.203 174.700 -0.083 0.000 1.045 27 T CA 0.453 62.511 62.100 -0.070 0.000 1.143 27 T CB 0.219 69.038 68.868 -0.081 0.000 1.003 27 T HN 0.467 nan 8.240 nan 0.000 0.540 28 L N 4.591 125.783 121.223 -0.051 0.000 2.457 28 L HA 0.444 4.784 4.340 0.000 0.000 0.266 28 L C -1.016 175.819 176.870 -0.059 0.000 0.979 28 L CA -0.367 54.441 54.840 -0.054 0.000 0.857 28 L CB 1.208 43.260 42.059 -0.012 0.000 1.213 28 L HN 0.364 nan 8.230 nan 0.000 0.418 29 K N 4.883 125.232 120.400 -0.085 0.000 2.394 29 K HA 0.631 4.951 4.320 0.000 0.000 0.260 29 K C -1.351 175.161 176.600 -0.147 0.000 0.967 29 K CA -0.631 55.599 56.287 -0.095 0.000 0.855 29 K CB 2.530 34.984 32.500 -0.077 0.000 1.101 29 K HN 0.375 nan 8.250 nan 0.000 0.433 30 V N 2.764 122.561 119.914 -0.196 0.000 2.409 30 V HA 0.383 4.503 4.120 0.000 0.000 0.291 30 V C -0.244 175.704 176.094 -0.244 0.000 1.020 30 V CA -0.588 61.517 62.300 -0.325 0.000 0.848 30 V CB 1.749 33.191 31.823 -0.634 0.000 0.990 30 V HN 0.695 nan 8.190 nan 0.000 0.430 31 T N 4.690 119.085 114.554 -0.264 0.000 2.879 31 T HA 0.545 4.895 4.350 0.000 0.000 0.290 31 T C -1.125 173.428 174.700 -0.245 0.000 0.993 31 T CA -0.333 61.662 62.100 -0.175 0.000 0.975 31 T CB 0.880 69.681 68.868 -0.112 0.000 0.981 31 T HN 0.403 nan 8.240 nan 0.000 0.439 32 Y N 2.366 122.598 120.300 -0.113 0.000 2.369 32 Y HA 0.494 5.044 4.550 0.000 0.000 0.337 32 Y C 1.399 177.243 175.900 -0.093 0.000 0.961 32 Y CA 0.575 58.607 58.100 -0.113 0.000 1.186 32 Y CB 1.025 39.406 38.460 -0.133 0.000 1.139 32 Y HN 1.055 nan 8.280 nan 0.000 0.494 33 G N 2.829 111.657 108.800 0.047 0.000 2.646 33 G HA2 -0.401 3.559 3.960 0.000 0.000 0.324 33 G HA3 -0.401 3.559 3.960 0.000 0.000 0.324 33 G C 0.893 175.791 174.900 -0.003 0.000 1.195 33 G CA 0.900 46.008 45.100 0.013 0.000 0.976 33 G HN 0.597 nan 8.290 nan 0.000 0.546 34 Q N 0.715 120.514 119.800 -0.002 0.000 2.282 34 Q HA 0.180 4.520 4.340 0.000 0.000 0.206 34 Q C 0.630 176.624 176.000 -0.011 0.000 0.878 34 Q CA -0.111 55.685 55.803 -0.011 0.000 0.944 34 Q CB 0.387 29.117 28.738 -0.013 0.000 1.100 34 Q HN 0.446 nan 8.270 nan 0.000 0.509 35 R N 1.380 121.880 120.500 0.000 0.000 2.198 35 R HA 0.214 4.554 4.340 0.000 0.000 0.339 35 R C -0.537 175.764 176.300 0.002 0.000 1.020 35 R CA -0.210 55.887 56.100 -0.005 0.000 0.864 35 R CB 1.002 31.292 30.300 -0.017 0.000 1.105 35 R HN 0.126 nan 8.270 nan 0.000 0.463 36 E N 2.784 122.975 120.200 -0.016 0.000 2.324 36 E HA 0.055 4.405 4.350 0.000 0.000 0.271 36 E C -0.372 176.219 176.600 -0.015 0.000 1.028 36 E CA -0.336 56.049 56.400 -0.026 0.000 0.890 36 E CB 1.062 30.743 29.700 -0.032 0.000 1.004 36 E HN 0.221 nan 8.360 nan 0.000 0.431 37 V N 5.360 125.271 119.914 -0.005 0.000 2.450 37 V HA 0.019 4.139 4.120 0.000 0.000 0.281 37 V C 0.571 176.668 176.094 0.005 0.000 1.019 37 V CA 0.313 62.633 62.300 0.033 0.000 1.062 37 V CB 0.235 32.123 31.823 0.109 0.000 0.979 37 V HN 0.738 nan 8.190 nan 0.000 0.477 38 T N 1.455 115.998 114.554 -0.018 0.000 2.912 38 T HA 0.415 4.765 4.350 0.000 0.000 0.288 38 T C -0.156 174.468 174.700 -0.127 0.000 1.030 38 T CA -0.983 61.089 62.100 -0.047 0.000 1.020 38 T CB 0.841 69.684 68.868 -0.041 0.000 1.056 38 T HN 0.546 nan 8.240 nan 0.000 0.480 39 N N 0.880 119.478 118.700 -0.170 0.000 2.374 39 N HA 0.361 5.101 4.740 0.000 0.000 0.269 39 N C 1.349 176.521 175.510 -0.563 0.000 1.310 39 N CA 1.027 53.806 53.050 -0.451 0.000 0.877 39 N CB 0.027 38.410 38.487 -0.173 0.000 1.096 39 N HN 1.128 nan 8.380 nan 0.000 0.484 40 G N 1.499 109.670 108.800 -1.048 0.000 2.176 40 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 40 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 40 G C 0.055 174.871 174.900 -0.141 0.000 0.979 40 G CA -0.371 44.456 45.100 -0.456 0.000 0.641 40 G HN 0.511 nan 8.290 nan 0.000 0.530 41 L N 1.476 122.623 121.223 -0.128 0.000 2.490 41 L HA 0.472 4.812 4.340 0.000 0.000 0.274 41 L C 0.053 176.944 176.870 0.034 0.000 1.201 41 L CA -0.474 54.346 54.840 -0.032 0.000 0.869 41 L CB 0.358 42.394 42.059 -0.037 0.000 1.123 41 L HN 0.173 nan 8.230 nan 0.000 0.484 42 N N 6.032 124.747 118.700 0.024 0.000 2.408 42 N HA 0.361 5.101 4.740 0.000 0.000 0.257 42 N C -1.015 174.487 175.510 -0.012 0.000 1.064 42 N CA -0.002 53.074 53.050 0.042 0.000 0.952 42 N CB 0.810 39.316 38.487 0.031 0.000 1.093 42 N HN 0.533 nan 8.380 nan 0.000 0.490 43 L N 2.344 123.559 121.223 -0.014 0.000 2.346 43 L HA 0.478 4.818 4.340 0.000 0.000 0.276 43 L C 0.537 177.353 176.870 -0.090 0.000 1.006 43 L CA -0.894 53.855 54.840 -0.150 0.000 0.817 43 L CB 1.867 43.647 42.059 -0.465 0.000 1.272 43 L HN 0.234 nan 8.230 nan 0.000 0.421 44 R N 2.961 123.396 120.500 -0.110 0.000 2.594 44 R HA 0.146 4.486 4.340 0.000 0.000 0.272 44 R C -1.587 174.652 176.300 -0.103 0.000 1.074 44 R CA -1.210 54.842 56.100 -0.081 0.000 1.105 44 R CB 0.377 30.634 30.300 -0.072 0.000 1.008 44 R HN 0.304 nan 8.270 nan 0.000 0.472 45 P HA -0.228 nan 4.420 nan 0.000 0.217 45 P C 0.714 177.971 177.300 -0.071 0.000 1.148 45 P CA 1.494 64.552 63.100 -0.070 0.000 0.828 45 P CB 0.177 31.840 31.700 -0.062 0.000 0.783 46 S N -1.600 114.059 115.700 -0.068 0.000 2.515 46 S HA -0.110 4.360 4.470 0.000 0.000 0.231 46 S C 1.769 176.324 174.600 -0.075 0.000 0.987 46 S CA 0.678 58.844 58.200 -0.056 0.000 0.936 46 S CB -0.854 62.320 63.200 -0.044 0.000 0.766 46 S HN 0.268 nan 8.310 nan 0.000 0.528 47 Q N 0.594 120.317 119.800 -0.128 0.000 2.402 47 Q HA 0.166 4.506 4.340 0.000 0.000 0.206 47 Q C 1.424 177.260 176.000 -0.273 0.000 0.919 47 Q CA 0.841 56.540 55.803 -0.173 0.000 0.923 47 Q CB 0.419 29.029 28.738 -0.213 0.000 1.048 47 Q HN 0.693 nan 8.270 nan 0.000 0.515 48 V N -3.107 116.632 119.914 -0.291 0.000 3.214 48 V HA 0.150 4.270 4.120 0.000 0.000 0.330 48 V C 1.362 177.512 176.094 0.094 0.000 1.403 48 V CA -0.108 61.983 62.300 -0.348 0.000 1.143 48 V CB 0.208 31.715 31.823 -0.528 0.000 1.098 48 V HN 0.123 nan 8.190 nan 0.000 0.463 49 Q N 1.641 121.476 119.800 0.058 0.000 2.152 49 Q HA -0.115 4.225 4.340 0.000 0.000 0.206 49 Q C 0.332 176.443 176.000 0.185 0.000 0.985 49 Q CA 1.962 57.829 55.803 0.107 0.000 0.863 49 Q CB 0.029 28.793 28.738 0.043 0.000 0.904 49 Q HN 0.838 nan 8.270 nan 0.000 0.422 50 N N 0.238 119.008 118.700 0.117 0.000 2.459 50 N HA 0.152 4.892 4.740 0.000 0.000 0.288 50 N C -1.281 174.003 175.510 -0.377 0.000 1.186 50 N CA -0.640 52.390 53.050 -0.033 0.000 0.917 50 N CB 1.004 39.457 38.487 -0.057 0.000 1.219 50 N HN -0.006 nan 8.380 nan 0.000 0.525 51 K N 0.371 120.222 120.400 -0.915 0.000 2.436 51 K HA 0.246 4.567 4.320 0.000 0.000 0.275 51 K C -2.415 173.678 176.600 -0.845 0.000 0.999 51 K CA -1.048 54.264 56.287 -1.625 0.000 0.980 51 K CB 0.022 31.665 32.500 -1.429 0.000 0.919 51 K HN 0.281 nan 8.250 nan 0.000 0.484 52 P HA 0.119 nan 4.420 nan 0.000 0.276 52 P C -0.779 176.304 177.300 -0.362 0.000 1.261 52 P CA -0.599 62.007 63.100 -0.824 0.000 0.800 52 P CB 0.646 31.541 31.700 -1.342 0.000 1.066 53 R N 0.100 120.442 120.500 -0.263 0.000 2.390 53 R HA 0.429 4.769 4.340 0.000 0.000 0.291 53 R C -0.662 175.575 176.300 -0.105 0.000 1.070 53 R CA -0.583 55.448 56.100 -0.115 0.000 1.014 53 R CB 0.527 30.774 30.300 -0.089 0.000 1.007 53 R HN 0.294 nan 8.270 nan 0.000 0.466 54 V N 3.434 123.337 119.914 -0.019 0.000 2.443 54 V HA 0.242 4.362 4.120 0.000 0.000 0.293 54 V C -0.025 176.050 176.094 -0.032 0.000 1.021 54 V CA -0.678 61.597 62.300 -0.042 0.000 0.848 54 V CB 1.925 33.744 31.823 -0.006 0.000 0.998 54 V HN 0.655 nan 8.190 nan 0.000 0.424 55 E N 4.337 124.500 120.200 -0.063 0.000 2.204 55 E HA 0.684 5.034 4.350 0.000 0.000 0.276 55 E C -0.812 175.733 176.600 -0.093 0.000 0.974 55 E CA -0.578 55.782 56.400 -0.066 0.000 0.815 55 E CB 2.613 32.272 29.700 -0.069 0.000 1.119 55 E HN 0.743 nan 8.360 nan 0.000 0.393 56 I N -1.385 119.114 120.570 -0.118 0.000 2.892 56 I HA 0.746 4.917 4.170 0.000 0.000 0.306 56 I C 0.263 176.257 176.117 -0.205 0.000 1.078 56 I CA -0.758 60.436 61.300 -0.176 0.000 1.032 56 I CB 1.969 39.832 38.000 -0.228 0.000 1.229 56 I HN 0.513 nan 8.210 nan 0.000 0.435 57 G N 1.317 109.971 108.800 -0.244 0.000 2.695 57 G HA2 0.825 4.785 3.960 0.000 0.000 0.213 57 G HA3 0.825 4.785 3.960 0.000 0.000 0.213 57 G C -0.237 174.496 174.900 -0.279 0.000 1.406 57 G CA -0.658 44.316 45.100 -0.211 0.000 1.049 57 G HN 1.462 nan 8.290 nan 0.000 0.573 58 G N -2.299 106.398 108.800 -0.171 0.000 2.347 58 G HA2 0.273 4.233 3.960 0.000 0.000 0.321 58 G HA3 0.273 4.233 3.960 0.000 0.000 0.321 58 G C -0.238 174.642 174.900 -0.034 0.000 1.412 58 G CA 0.374 45.416 45.100 -0.098 0.000 0.990 58 G HN 0.577 nan 8.290 nan 0.000 0.637 59 E N -1.131 119.078 120.200 0.015 0.000 2.538 59 E HA 0.077 4.427 4.350 0.000 0.000 0.188 59 E C -0.177 176.422 176.600 -0.001 0.000 1.014 59 E CA -0.368 56.034 56.400 0.003 0.000 1.140 59 E CB 0.427 30.137 29.700 0.017 0.000 1.262 59 E HN 0.403 nan 8.360 nan 0.000 0.488 60 D N 1.411 121.819 120.400 0.014 0.000 2.371 60 D HA 0.019 4.659 4.640 0.000 0.000 0.256 60 D C 1.089 177.371 176.300 -0.030 0.000 1.193 60 D CA 0.157 54.153 54.000 -0.007 0.000 0.881 60 D CB 1.151 41.950 40.800 -0.002 0.000 1.143 60 D HN 0.181 nan 8.370 nan 0.000 0.473 61 L N 3.753 124.941 121.223 -0.058 0.000 2.362 61 L HA -0.069 4.271 4.340 0.000 0.000 0.219 61 L C 2.118 178.882 176.870 -0.177 0.000 1.134 61 L CA 0.659 55.438 54.840 -0.102 0.000 0.807 61 L CB -0.046 41.961 42.059 -0.087 0.000 0.927 61 L HN 0.272 nan 8.230 nan 0.000 0.447 62 R N -0.680 119.733 120.500 -0.145 0.000 2.299 62 R HA 0.033 4.373 4.340 0.000 0.000 0.197 62 R C 0.124 176.252 176.300 -0.288 0.000 0.971 62 R CA -0.102 55.889 56.100 -0.182 0.000 1.030 62 R CB -0.230 30.036 30.300 -0.058 0.000 0.932 62 R HN 0.284 nan 8.270 nan 0.000 0.477 63 N N 0.585 119.136 118.700 -0.250 0.000 2.530 63 N HA 0.190 4.930 4.740 0.000 0.000 0.277 63 N C -0.825 174.406 175.510 -0.464 0.000 1.168 63 N CA 0.241 53.136 53.050 -0.257 0.000 0.979 63 N CB 0.478 38.858 38.487 -0.177 0.000 1.141 63 N HN -0.120 nan 8.380 nan 0.000 0.459 64 F N 0.658 120.479 119.950 -0.215 0.000 2.538 64 F HA 0.488 5.016 4.527 0.000 0.000 0.325 64 F C -0.413 175.183 175.800 -0.340 0.000 1.066 64 F CA -0.606 57.328 58.000 -0.111 0.000 0.946 64 F CB 1.138 40.103 39.000 -0.058 0.000 1.199 64 F HN 0.300 nan 8.300 nan 0.000 0.473 65 Y N -0.468 119.959 120.300 0.212 0.000 2.570 65 Y HA 0.597 5.147 4.550 0.000 0.000 0.345 65 Y C -0.172 175.810 175.900 0.136 0.000 1.014 65 Y CA -1.055 57.132 58.100 0.146 0.000 1.063 65 Y CB 2.388 40.899 38.460 0.085 0.000 1.272 65 Y HN 0.362 nan 8.280 nan 0.000 0.477 66 T N 3.185 117.922 114.554 0.305 0.000 2.824 66 T HA 0.509 4.859 4.350 0.000 0.000 0.282 66 T C -1.551 173.307 174.700 0.264 0.000 0.993 66 T CA -0.499 61.745 62.100 0.239 0.000 0.967 66 T CB 0.903 69.910 68.868 0.232 0.000 0.960 66 T HN 0.401 nan 8.240 nan 0.000 0.441 67 L N 5.004 126.295 121.223 0.113 0.000 2.322 67 L HA 0.783 5.123 4.340 0.000 0.000 0.281 67 L C -1.108 175.775 176.870 0.022 0.000 1.014 67 L CA -0.426 54.451 54.840 0.060 0.000 0.815 67 L CB 1.331 43.343 42.059 -0.079 0.000 1.247 67 L HN 0.418 nan 8.230 nan 0.000 0.421 68 V N 6.030 126.008 119.914 0.106 0.000 2.540 68 V HA 0.512 4.632 4.120 0.000 0.000 0.302 68 V C -0.211 175.910 176.094 0.045 0.000 1.035 68 V CA -0.528 61.794 62.300 0.037 0.000 0.873 68 V CB 1.692 33.599 31.823 0.140 0.000 0.992 68 V HN 0.869 nan 8.190 nan 0.000 0.428 69 M N 6.919 126.517 119.600 -0.003 0.000 2.134 69 M HA 0.737 5.217 4.480 0.000 0.000 0.310 69 M C -1.276 174.985 176.300 -0.066 0.000 0.966 69 M CA -0.502 54.743 55.300 -0.091 0.000 0.922 69 M CB 1.373 33.990 32.600 0.027 0.000 1.537 69 M HN 0.631 nan 8.290 nan 0.000 0.424 70 V N 0.997 120.874 119.914 -0.061 0.000 3.001 70 V HA 0.708 4.829 4.120 0.000 0.000 0.314 70 V C -1.253 174.897 176.094 0.094 0.000 1.099 70 V CA -0.694 61.632 62.300 0.042 0.000 0.989 70 V CB 2.021 33.885 31.823 0.067 0.000 1.040 70 V HN 0.803 nan 8.190 nan 0.000 0.434 71 D N 2.974 123.501 120.400 0.212 0.000 2.461 71 D HA 0.499 5.139 4.640 0.000 0.000 0.240 71 D C -1.914 174.446 176.300 0.100 0.000 1.094 71 D CA -2.135 51.968 54.000 0.170 0.000 0.868 71 D CB 2.355 43.346 40.800 0.319 0.000 1.062 71 D HN 0.431 nan 8.370 nan 0.000 0.530 72 P HA 0.055 nan 4.420 nan 0.000 0.237 72 P C -0.169 177.089 177.300 -0.069 0.000 1.178 72 P CA 0.420 63.519 63.100 -0.002 0.000 0.766 72 P CB 0.553 32.240 31.700 -0.023 0.000 0.876 73 D N -0.057 120.249 120.400 -0.156 0.000 2.755 73 D HA 0.155 4.796 4.640 0.000 0.000 0.257 73 D C -0.154 175.841 176.300 -0.508 0.000 1.291 73 D CA -0.135 53.657 54.000 -0.346 0.000 0.836 73 D CB 0.960 41.483 40.800 -0.462 0.000 1.059 73 D HN 0.006 nan 8.370 nan 0.000 0.486 74 V N 2.481 122.255 119.914 -0.233 0.000 2.427 74 V HA 0.198 4.318 4.120 0.000 0.000 0.286 74 V C -1.322 174.639 176.094 -0.221 0.000 1.034 74 V CA -1.362 60.846 62.300 -0.153 0.000 0.893 74 V CB 2.209 34.007 31.823 -0.043 0.000 0.982 74 V HN -0.044 nan 8.190 nan 0.000 0.452 75 P HA 0.010 nan 4.420 nan 0.000 0.231 75 P C 0.324 177.620 177.300 -0.006 0.000 1.168 75 P CA 0.740 63.794 63.100 -0.078 0.000 0.779 75 P CB 0.555 32.215 31.700 -0.067 0.000 0.844 76 S N -2.258 113.380 115.700 -0.104 0.000 2.537 76 S HA 0.497 4.967 4.470 0.000 0.000 0.270 76 S C -2.637 171.871 174.600 -0.153 0.000 1.142 76 S CA -1.394 56.752 58.200 -0.089 0.000 0.870 76 S CB 1.809 65.022 63.200 0.022 0.000 1.112 76 S HN -0.337 nan 8.310 nan 0.000 0.466 77 P HA -0.102 nan 4.420 nan 0.000 0.218 77 P C 1.519 178.786 177.300 -0.054 0.000 1.148 77 P CA 1.799 64.828 63.100 -0.119 0.000 0.822 77 P CB -0.061 31.593 31.700 -0.075 0.000 0.784 78 S N -2.677 113.008 115.700 -0.024 0.000 2.489 78 S HA -0.020 4.450 4.470 0.000 0.000 0.228 78 S C 0.952 175.556 174.600 0.008 0.000 0.995 78 S CA 0.295 58.493 58.200 -0.003 0.000 0.934 78 S CB -0.761 62.444 63.200 0.008 0.000 0.771 78 S HN 0.125 nan 8.310 nan 0.000 0.522 79 N N 1.682 120.389 118.700 0.011 0.000 2.725 79 N HA 0.253 4.993 4.740 0.000 0.000 0.248 79 N C -3.195 172.337 175.510 0.036 0.000 1.402 79 N CA -1.197 51.882 53.050 0.048 0.000 0.766 79 N CB 1.438 39.981 38.487 0.093 0.000 1.223 79 N HN 0.123 nan 8.380 nan 0.000 0.515 80 P HA 0.093 nan 4.420 nan 0.000 0.225 80 P C 0.457 177.736 177.300 -0.034 0.000 1.813 80 P CA -0.061 62.996 63.100 -0.072 0.000 1.013 80 P CB -0.655 31.002 31.700 -0.072 0.000 1.961 81 H N 0.628 119.698 119.070 0.000 0.000 2.529 81 H HA 0.129 4.685 4.556 0.000 0.000 0.277 81 H C 0.761 176.105 175.328 0.026 0.000 0.999 81 H CA 0.229 56.283 56.048 0.010 0.000 1.256 81 H CB -0.035 29.729 29.762 0.003 0.000 1.402 81 H HN 0.247 nan 8.280 nan 0.000 0.566 82 L N 1.831 122.905 121.223 -0.248 0.000 2.607 82 L HA 0.116 4.457 4.340 0.000 0.000 0.228 82 L C 0.811 177.703 176.870 0.037 0.000 1.123 82 L CA -0.237 54.557 54.840 -0.077 0.000 0.890 82 L CB -0.004 41.977 42.059 -0.129 0.000 1.103 82 L HN 0.186 nan 8.230 nan 0.000 0.468 83 R N 0.817 121.328 120.500 0.019 0.000 2.590 83 R HA 0.141 4.481 4.340 0.000 0.000 0.274 83 R C -0.409 175.948 176.300 0.096 0.000 1.061 83 R CA -0.079 56.055 56.100 0.057 0.000 1.081 83 R CB 0.509 30.820 30.300 0.019 0.000 0.984 83 R HN 0.037 nan 8.270 nan 0.000 0.448 84 E N 1.687 121.968 120.200 0.136 0.000 2.283 84 E HA 0.123 4.473 4.350 0.000 0.000 0.267 84 E C -1.463 175.246 176.600 0.181 0.000 1.045 84 E CA -0.812 55.681 56.400 0.155 0.000 0.884 84 E CB 0.931 30.745 29.700 0.189 0.000 1.106 84 E HN 0.556 nan 8.360 nan 0.000 0.408 85 Y N 2.153 122.463 120.300 0.017 0.000 2.367 85 Y HA 0.281 4.831 4.550 0.000 0.000 0.342 85 Y C -0.923 174.861 175.900 -0.193 0.000 0.979 85 Y CA -0.943 57.105 58.100 -0.086 0.000 1.161 85 Y CB 0.552 38.920 38.460 -0.153 0.000 1.155 85 Y HN 0.378 nan 8.280 nan 0.000 0.503 86 L N 6.975 127.838 121.223 -0.600 0.000 2.315 86 L HA 0.190 4.530 4.340 0.000 0.000 0.283 86 L C 0.391 176.949 176.870 -0.520 0.000 1.089 86 L CA 0.472 54.952 54.840 -0.600 0.000 0.833 86 L CB 0.120 41.640 42.059 -0.898 0.000 1.170 86 L HN 0.771 nan 8.230 nan 0.000 0.442 87 H N 4.124 123.101 119.070 -0.155 0.000 2.547 87 H HA 0.094 4.650 4.556 0.000 0.000 0.272 87 H C -0.832 174.505 175.328 0.016 0.000 0.971 87 H CA 0.461 56.470 56.048 -0.066 0.000 1.245 87 H CB 0.605 30.308 29.762 -0.097 0.000 1.440 87 H HN 0.606 nan 8.280 nan 0.000 0.540 88 W N 0.699 121.950 121.300 -0.082 0.000 3.818 88 W HA 0.403 5.063 4.660 0.000 0.000 0.283 88 W C -2.207 174.267 176.519 -0.075 0.000 1.265 88 W CA -1.068 56.278 57.345 0.003 0.000 1.226 88 W CB 0.520 30.098 29.460 0.196 0.000 1.281 88 W HN -0.231 nan 8.180 nan 0.000 0.539 89 L N 6.312 127.534 121.223 -0.002 0.000 2.482 89 L HA 0.689 5.030 4.340 0.000 0.000 0.269 89 L C -1.502 175.232 176.870 -0.227 0.000 0.967 89 L CA -0.855 53.869 54.840 -0.193 0.000 0.851 89 L CB 1.751 43.681 42.059 -0.214 0.000 1.242 89 L HN 0.136 nan 8.230 nan 0.000 0.404 90 V N 2.843 122.576 119.914 -0.302 0.000 2.483 90 V HA 0.533 4.653 4.120 0.000 0.000 0.297 90 V C 0.270 176.306 176.094 -0.096 0.000 1.027 90 V CA -0.437 61.719 62.300 -0.240 0.000 0.855 90 V CB 1.977 33.545 31.823 -0.424 0.000 0.995 90 V HN 0.862 nan 8.190 nan 0.000 0.424 91 T N -0.326 114.200 114.554 -0.048 0.000 2.919 91 T HA 0.534 4.884 4.350 0.000 0.000 0.282 91 T C -0.121 174.591 174.700 0.019 0.000 1.020 91 T CA -0.468 61.628 62.100 -0.008 0.000 0.994 91 T CB 1.359 70.190 68.868 -0.062 0.000 1.180 91 T HN 0.599 nan 8.240 nan 0.000 0.566 92 D N -0.175 120.247 120.400 0.036 0.000 2.708 92 D HA -0.135 4.505 4.640 0.000 0.000 0.236 92 D C -0.498 175.998 176.300 0.326 0.000 1.146 92 D CA 0.508 54.553 54.000 0.074 0.000 0.662 92 D CB -1.614 39.086 40.800 -0.168 0.000 1.059 92 D HN 0.648 nan 8.370 nan 0.000 0.428 93 I N 0.774 121.535 120.570 0.319 0.000 2.436 93 I HA 0.134 4.304 4.170 0.000 0.000 0.289 93 I C -1.851 174.475 176.117 0.348 0.000 1.083 93 I CA -1.580 59.898 61.300 0.297 0.000 1.372 93 I CB 0.588 38.703 38.000 0.192 0.000 1.408 93 I HN -0.274 nan 8.210 nan 0.000 0.516 94 P HA 0.029 nan 4.420 nan 0.000 0.268 94 P C -0.382 176.892 177.300 -0.044 0.000 1.205 94 P CA -0.256 62.799 63.100 -0.075 0.000 0.771 94 P CB 0.558 32.217 31.700 -0.069 0.000 0.858 95 A N 3.439 126.229 122.820 -0.050 0.000 2.587 95 A HA 0.237 4.557 4.320 0.000 0.000 0.235 95 A C 1.235 178.739 177.584 -0.132 0.000 1.044 95 A CA 1.319 53.355 52.037 -0.002 0.000 0.754 95 A CB -1.212 17.826 19.000 0.064 0.000 0.968 95 A HN 0.971 nan 8.150 nan 0.000 0.509 96 T N -1.030 113.415 114.554 -0.183 0.000 6.157 96 T HA -0.285 4.065 4.350 0.000 0.000 0.281 96 T C 0.727 175.307 174.700 -0.200 0.000 2.039 96 T CA 2.862 64.856 62.100 -0.177 0.000 3.312 96 T CB -2.814 65.968 68.868 -0.144 0.000 1.589 96 T HN 2.424 nan 8.240 nan 0.000 1.129 97 T N -1.720 112.708 114.554 -0.210 0.000 2.124 97 T HA 0.771 5.121 4.350 0.000 0.000 0.184 97 T C 1.142 175.771 174.700 -0.117 0.000 0.688 97 T CA 0.422 62.359 62.100 -0.272 0.000 1.680 97 T CB 1.200 69.781 68.868 -0.479 0.000 3.188 97 T HN 1.854 nan 8.240 nan 0.000 0.398 98 G N -0.519 108.284 108.800 0.005 0.000 2.441 98 G HA2 0.408 4.368 3.960 0.000 0.000 0.294 98 G HA3 0.408 4.368 3.960 0.000 0.000 0.294 98 G C 0.581 175.565 174.900 0.141 0.000 1.393 98 G CA 0.309 45.448 45.100 0.065 0.000 0.796 98 G HN 0.809 nan 8.290 nan 0.000 0.494 99 T N -2.661 111.941 114.554 0.080 0.000 2.849 99 T HA -0.110 4.240 4.350 0.000 0.000 0.270 99 T C 2.153 176.926 174.700 0.122 0.000 1.066 99 T CA 2.537 64.665 62.100 0.047 0.000 1.130 99 T CB -0.521 68.316 68.868 -0.051 0.000 0.864 99 T HN 0.441 nan 8.240 nan 0.000 0.481 100 T N 1.002 115.651 114.554 0.159 0.000 2.897 100 T HA 0.037 4.387 4.350 0.000 0.000 0.271 100 T C 0.801 175.466 174.700 -0.059 0.000 1.084 100 T CA 0.981 63.117 62.100 0.059 0.000 1.123 100 T CB -0.477 68.416 68.868 0.042 0.000 0.865 100 T HN 0.510 nan 8.240 nan 0.000 0.496 101 F N 0.254 120.227 119.950 0.039 0.000 2.695 101 F HA 0.391 4.918 4.527 0.000 0.000 0.303 101 F C 1.637 177.476 175.800 0.065 0.000 1.091 101 F CA -0.729 57.300 58.000 0.049 0.000 1.300 101 F CB 0.108 39.136 39.000 0.046 0.000 1.071 101 F HN 0.073 nan 8.300 nan 0.000 0.578 102 G N -0.516 108.394 108.800 0.183 0.000 2.568 102 G HA2 0.206 4.166 3.960 0.000 0.000 0.293 102 G HA3 0.206 4.166 3.960 0.000 0.000 0.293 102 G C -0.554 174.379 174.900 0.056 0.000 1.347 102 G CA -0.694 44.481 45.100 0.125 0.000 1.039 102 G HN -0.066 nan 8.290 nan 0.000 0.523 103 N N 0.966 119.677 118.700 0.019 0.000 2.439 103 N HA 0.147 4.888 4.740 0.000 0.000 0.249 103 N C -0.623 174.880 175.510 -0.012 0.000 1.003 103 N CA -0.134 52.911 53.050 -0.008 0.000 0.942 103 N CB 2.034 40.495 38.487 -0.043 0.000 1.115 103 N HN 0.636 nan 8.380 nan 0.000 0.505 104 E N 2.792 123.005 120.200 0.021 0.000 2.070 104 E HA 0.080 4.430 4.350 0.000 0.000 0.282 104 E C 0.979 177.604 176.600 0.042 0.000 1.104 104 E CA -0.237 56.194 56.400 0.052 0.000 0.876 104 E CB 0.326 30.120 29.700 0.157 0.000 1.055 104 E HN 0.658 nan 8.360 nan 0.000 0.401 105 I N 2.150 122.725 120.570 0.008 0.000 3.462 105 I HA 0.174 4.344 4.170 0.000 0.000 0.290 105 I C -0.426 175.701 176.117 0.017 0.000 1.236 105 I CA -0.072 61.226 61.300 -0.003 0.000 1.418 105 I CB 0.856 38.831 38.000 -0.042 0.000 1.102 105 I HN 0.110 nan 8.210 nan 0.000 0.441 106 V N 2.750 122.689 119.914 0.042 0.000 2.483 106 V HA 0.372 4.492 4.120 0.000 0.000 0.297 106 V C 0.266 176.496 176.094 0.227 0.000 1.027 106 V CA -0.489 61.850 62.300 0.065 0.000 0.855 106 V CB 1.409 33.212 31.823 -0.034 0.000 0.995 106 V HN 0.466 nan 8.190 nan 0.000 0.424 107 S N 4.568 120.388 115.700 0.200 0.000 2.584 107 S HA 0.331 4.801 4.470 0.000 0.000 0.270 107 S C -0.401 174.333 174.600 0.223 0.000 1.346 107 S CA -0.177 58.180 58.200 0.262 0.000 1.018 107 S CB 0.404 63.695 63.200 0.151 0.000 0.899 107 S HN 0.728 nan 8.310 nan 0.000 0.542 108 Y N 1.466 121.688 120.300 -0.130 0.000 2.496 108 Y HA 0.272 4.822 4.550 0.000 0.000 0.334 108 Y C 0.349 176.177 175.900 -0.120 0.000 1.080 108 Y CA 0.068 57.908 58.100 -0.434 0.000 1.355 108 Y CB 0.301 38.121 38.460 -1.067 0.000 1.193 108 Y HN 0.885 nan 8.280 nan 0.000 0.523 109 E N 6.694 126.647 120.200 -0.412 0.000 2.158 109 E HA 0.160 4.510 4.350 0.000 0.000 0.271 109 E C -0.911 175.451 176.600 -0.397 0.000 0.911 109 E CA -1.134 55.149 56.400 -0.194 0.000 0.767 109 E CB 0.521 30.241 29.700 0.033 0.000 1.120 109 E HN 0.794 nan 8.360 nan 0.000 0.405 110 N N 5.365 123.927 118.700 -0.231 0.000 2.468 110 N HA 0.111 4.851 4.740 0.000 0.000 0.265 110 N C -2.416 173.030 175.510 -0.106 0.000 1.199 110 N CA -1.101 51.859 53.050 -0.150 0.000 0.928 110 N CB 0.529 39.064 38.487 0.079 0.000 1.059 110 N HN 0.258 nan 8.380 nan 0.000 0.467 111 P HA 0.100 nan 4.420 nan 0.000 0.276 111 P C -0.725 176.506 177.300 -0.115 0.000 1.235 111 P CA -0.296 62.664 63.100 -0.233 0.000 0.772 111 P CB 0.895 32.306 31.700 -0.481 0.000 0.871 112 S N 3.690 119.328 115.700 -0.104 0.000 2.293 112 S HA 0.346 4.816 4.470 0.000 0.000 0.154 112 S C -2.443 172.051 174.600 -0.176 0.000 1.602 112 S CA -1.254 56.876 58.200 -0.116 0.000 1.260 112 S CB -0.060 63.095 63.200 -0.074 0.000 1.270 112 S HN 0.293 nan 8.310 nan 0.000 0.416 113 P HA 0.227 nan 4.420 nan 0.000 0.269 113 P C 0.387 177.529 177.300 -0.263 0.000 1.209 113 P CA -0.076 62.718 63.100 -0.510 0.000 0.776 113 P CB 0.824 31.993 31.700 -0.885 0.000 0.876 114 T N -2.316 112.138 114.554 -0.167 0.000 3.170 114 T HA 0.583 4.933 4.350 0.000 0.000 0.288 114 T C 0.154 174.846 174.700 -0.013 0.000 0.992 114 T CA -0.235 61.823 62.100 -0.070 0.000 0.909 114 T CB -0.046 68.794 68.868 -0.046 0.000 1.133 114 T HN 0.611 nan 8.240 nan 0.000 0.530 115 A N 0.195 123.033 122.820 0.029 0.000 2.485 115 A HA 0.784 5.104 4.320 0.000 0.000 0.285 115 A C 0.550 178.241 177.584 0.178 0.000 1.045 115 A CA -0.090 52.004 52.037 0.094 0.000 0.792 115 A CB 0.538 19.598 19.000 0.100 0.000 1.307 115 A HN 1.483 nan 8.150 nan 0.000 0.406 116 G N 0.736 109.603 108.800 0.112 0.000 2.692 116 G HA2 -0.062 3.898 3.960 0.000 0.000 0.248 116 G HA3 -0.062 3.898 3.960 0.000 0.000 0.248 116 G C -0.236 174.779 174.900 0.192 0.000 1.340 116 G CA -0.012 45.165 45.100 0.128 0.000 0.896 116 G HN 1.449 nan 8.290 nan 0.000 0.570 117 I N 1.717 122.392 120.570 0.176 0.000 2.297 117 I HA 0.289 4.459 4.170 0.000 0.000 0.291 117 I C 0.624 176.895 176.117 0.256 0.000 1.033 117 I CA -0.342 61.069 61.300 0.184 0.000 1.253 117 I CB 0.703 38.773 38.000 0.117 0.000 1.396 117 I HN 0.386 nan 8.210 nan 0.000 0.476 118 H N 6.447 125.531 119.070 0.024 0.000 2.473 118 H HA 0.418 4.974 4.556 0.000 0.000 0.327 118 H C -0.302 175.037 175.328 0.018 0.000 1.105 118 H CA -1.016 55.036 56.048 0.007 0.000 1.280 118 H CB 1.249 31.003 29.762 -0.014 0.000 1.450 118 H HN 0.418 nan 8.280 nan 0.000 0.492 119 R N 1.951 122.509 120.500 0.097 0.000 2.340 119 R HA 0.253 4.593 4.340 0.000 0.000 0.300 119 R C -0.744 175.554 176.300 -0.003 0.000 1.069 119 R CA -0.479 55.670 56.100 0.081 0.000 0.984 119 R CB 0.910 31.169 30.300 -0.068 0.000 1.003 119 R HN 0.265 nan 8.270 nan 0.000 0.459 120 V N 4.386 124.228 119.914 -0.120 0.000 2.384 120 V HA 0.316 4.436 4.120 0.000 0.000 0.287 120 V C -0.223 175.743 176.094 -0.213 0.000 1.020 120 V CA -0.787 61.306 62.300 -0.345 0.000 0.850 120 V CB 1.668 32.981 31.823 -0.851 0.000 0.987 120 V HN 0.449 nan 8.190 nan 0.000 0.436 121 V N 5.133 124.942 119.914 -0.175 0.000 2.495 121 V HA 0.550 4.670 4.120 0.000 0.000 0.298 121 V C -0.708 175.293 176.094 -0.156 0.000 1.031 121 V CA -0.567 61.730 62.300 -0.007 0.000 0.871 121 V CB 1.580 33.430 31.823 0.044 0.000 0.988 121 V HN 0.650 nan 8.190 nan 0.000 0.432 122 F N 4.970 125.033 119.950 0.188 0.000 2.415 122 F HA 0.722 5.250 4.527 0.000 0.000 0.348 122 F C -0.045 175.807 175.800 0.086 0.000 1.119 122 F CA -0.605 57.492 58.000 0.161 0.000 1.069 122 F CB 1.346 40.458 39.000 0.187 0.000 1.124 122 F HN 0.244 nan 8.300 nan 0.000 0.472 123 I N 4.387 125.060 120.570 0.173 0.000 2.498 123 I HA 0.429 4.599 4.170 0.000 0.000 0.290 123 I C -1.164 174.903 176.117 -0.082 0.000 1.032 123 I CA -0.652 60.630 61.300 -0.031 0.000 1.073 123 I CB 2.003 39.940 38.000 -0.106 0.000 1.251 123 I HN 0.399 nan 8.210 nan 0.000 0.426 124 L N 6.440 127.532 121.223 -0.218 0.000 2.341 124 L HA 0.692 5.032 4.340 0.000 0.000 0.278 124 L C -1.481 175.216 176.870 -0.288 0.000 1.005 124 L CA 0.050 54.828 54.840 -0.103 0.000 0.818 124 L CB 1.032 43.084 42.059 -0.012 0.000 1.259 124 L HN 0.331 nan 8.230 nan 0.000 0.418 125 F N 3.082 123.130 119.950 0.164 0.000 2.561 125 F HA 0.599 5.126 4.527 0.000 0.000 0.321 125 F C 0.026 175.937 175.800 0.186 0.000 1.065 125 F CA -0.692 57.393 58.000 0.143 0.000 0.934 125 F CB 1.600 40.664 39.000 0.107 0.000 1.215 125 F HN 0.335 nan 8.300 nan 0.000 0.471 126 R N 2.094 122.758 120.500 0.275 0.000 2.265 126 R HA 0.361 4.701 4.340 0.000 0.000 0.319 126 R C -0.806 175.455 176.300 -0.066 0.000 1.006 126 R CA -0.453 55.582 56.100 -0.109 0.000 0.880 126 R CB 0.816 31.069 30.300 -0.077 0.000 1.077 126 R HN 0.760 nan 8.270 nan 0.000 0.454 127 Q N 2.924 122.634 119.800 -0.150 0.000 2.368 127 Q HA 0.111 4.451 4.340 0.000 0.000 0.237 127 Q C 0.929 176.892 176.000 -0.062 0.000 0.987 127 Q CA -0.283 55.480 55.803 -0.066 0.000 0.896 127 Q CB 1.252 29.966 28.738 -0.038 0.000 1.241 127 Q HN 0.646 nan 8.270 nan 0.000 0.485 128 L N 0.035 121.238 121.223 -0.033 0.000 2.313 128 L HA 0.114 4.454 4.340 0.000 0.000 0.214 128 L C 0.912 177.781 176.870 -0.002 0.000 1.119 128 L CA 0.675 55.504 54.840 -0.020 0.000 0.809 128 L CB -0.003 42.046 42.059 -0.017 0.000 0.933 128 L HN 0.799 nan 8.230 nan 0.000 0.449 129 G N -1.355 107.447 108.800 0.003 0.000 2.489 129 G HA2 0.275 4.235 3.960 0.000 0.000 0.305 129 G HA3 0.275 4.235 3.960 0.000 0.000 0.305 129 G C -1.388 173.497 174.900 -0.026 0.000 1.311 129 G CA -0.871 44.251 45.100 0.038 0.000 0.813 129 G HN -0.195 nan 8.290 nan 0.000 0.480 130 R N 0.846 121.268 120.500 -0.129 0.000 2.449 130 R HA 0.353 4.693 4.340 0.000 0.000 0.296 130 R C 0.183 176.358 176.300 -0.209 0.000 1.047 130 R CA 0.363 56.248 56.100 -0.358 0.000 1.018 130 R CB 0.339 30.323 30.300 -0.527 0.000 0.962 130 R HN 0.692 nan 8.270 nan 0.000 0.428 131 Q N 0.830 120.505 119.800 -0.207 0.000 2.456 131 Q HA 0.338 4.678 4.340 0.000 0.000 0.284 131 Q C -1.268 174.613 176.000 -0.200 0.000 1.061 131 Q CA -1.096 54.613 55.803 -0.157 0.000 0.799 131 Q CB 1.821 30.495 28.738 -0.107 0.000 1.445 131 Q HN 0.528 nan 8.270 nan 0.000 0.411 132 T N -0.769 113.670 114.554 -0.192 0.000 2.743 132 T HA 0.538 4.888 4.350 0.000 0.000 0.293 132 T C -0.193 174.282 174.700 -0.375 0.000 0.945 132 T CA -0.502 61.425 62.100 -0.290 0.000 1.030 132 T CB 0.739 69.425 68.868 -0.305 0.000 0.912 132 T HN 0.383 nan 8.240 nan 0.000 0.483 133 V N 4.660 124.293 119.914 -0.468 0.000 2.459 133 V HA 0.381 4.501 4.120 0.000 0.000 0.295 133 V C -0.618 175.223 176.094 -0.421 0.000 1.029 133 V CA -1.077 60.847 62.300 -0.626 0.000 0.874 133 V CB 0.649 32.079 31.823 -0.654 0.000 0.985 133 V HN 0.853 nan 8.190 nan 0.000 0.438 134 Y N 2.068 122.352 120.300 -0.026 0.000 2.300 134 Y HA 0.597 5.147 4.550 0.000 0.000 0.328 134 Y C 0.812 176.752 175.900 0.067 0.000 1.270 134 Y CA -0.154 57.978 58.100 0.054 0.000 1.352 134 Y CB 0.834 39.357 38.460 0.105 0.000 1.286 134 Y HN 0.713 nan 8.280 nan 0.000 0.536 135 A N 3.498 126.420 122.820 0.170 0.000 2.327 135 A HA 0.509 4.829 4.320 0.000 0.000 0.283 135 A C -2.234 175.383 177.584 0.056 0.000 1.127 135 A CA -1.515 50.569 52.037 0.079 0.000 0.810 135 A CB -0.481 18.534 19.000 0.025 0.000 1.066 135 A HN 0.549 nan 8.150 nan 0.000 0.492 136 P HA 0.171 nan 4.420 nan 0.000 0.272 136 P C 0.908 178.023 177.300 -0.309 0.000 1.223 136 P CA 0.129 63.125 63.100 -0.175 0.000 0.784 136 P CB 0.788 32.413 31.700 -0.125 0.000 0.923 137 G N 0.563 109.005 108.800 -0.596 0.000 2.625 137 G HA2 0.097 4.058 3.960 0.000 0.000 0.214 137 G HA3 0.097 4.058 3.960 0.000 0.000 0.214 137 G C -0.220 174.627 174.900 -0.088 0.000 1.132 137 G CA -0.007 44.848 45.100 -0.408 0.000 0.782 137 G HN 0.704 nan 8.290 nan 0.000 0.538 138 W N -3.495 117.806 121.300 0.001 0.000 2.982 138 W HA 0.655 5.315 4.660 0.000 0.000 0.344 138 W C 0.372 176.827 176.519 -0.107 0.000 1.215 138 W CA -1.360 55.962 57.345 -0.038 0.000 1.182 138 W CB 0.589 30.042 29.460 -0.011 0.000 1.437 138 W HN -0.290 nan 8.180 nan 0.000 0.570 139 R N 0.188 120.714 120.500 0.044 0.000 2.189 139 R HA 0.015 4.355 4.340 0.000 0.000 0.203 139 R C 1.002 177.090 176.300 -0.353 0.000 1.012 139 R CA 0.362 56.231 56.100 -0.385 0.000 1.015 139 R CB 0.108 29.854 30.300 -0.923 0.000 0.938 139 R HN 0.535 nan 8.270 nan 0.000 0.472 140 Q N 1.008 120.831 119.800 0.038 0.000 2.312 140 Q HA 0.059 4.399 4.340 0.000 0.000 0.236 140 Q C -0.657 175.517 176.000 0.289 0.000 0.965 140 Q CA 0.024 55.934 55.803 0.178 0.000 0.894 140 Q CB 0.555 29.438 28.738 0.241 0.000 1.225 140 Q HN 0.189 nan 8.270 nan 0.000 0.478 141 N N -0.597 118.235 118.700 0.220 0.000 2.741 141 N HA -0.235 4.505 4.740 0.000 0.000 0.250 141 N C -1.112 174.530 175.510 0.220 0.000 1.115 141 N CA 0.455 53.630 53.050 0.209 0.000 0.724 141 N CB -1.392 37.223 38.487 0.214 0.000 1.090 141 N HN 0.559 nan 8.380 nan 0.000 0.558 142 F N 1.693 121.668 119.950 0.042 0.000 2.471 142 F HA 0.267 4.794 4.527 0.000 0.000 0.353 142 F C 0.597 176.404 175.800 0.012 0.000 1.113 142 F CA -0.270 57.720 58.000 -0.016 0.000 1.262 142 F CB 0.535 39.469 39.000 -0.111 0.000 1.146 142 F HN 0.024 nan 8.300 nan 0.000 0.578 143 N N 4.021 122.378 118.700 -0.571 0.000 2.524 143 N HA 0.130 4.870 4.740 0.000 0.000 0.261 143 N C 0.314 175.561 175.510 -0.438 0.000 0.998 143 N CA -0.116 52.737 53.050 -0.329 0.000 0.915 143 N CB 1.627 40.014 38.487 -0.167 0.000 1.187 143 N HN 0.746 nan 8.380 nan 0.000 0.507 144 T N 2.783 117.265 114.554 -0.120 0.000 2.746 144 T HA -0.083 4.267 4.350 0.000 0.000 0.267 144 T C 1.818 176.587 174.700 0.116 0.000 1.039 144 T CA 1.218 63.379 62.100 0.103 0.000 1.142 144 T CB 0.181 69.216 68.868 0.278 0.000 0.866 144 T HN 0.490 nan 8.240 nan 0.000 0.444 145 R N 0.742 121.279 120.500 0.063 0.000 2.073 145 R HA -0.051 4.289 4.340 0.000 0.000 0.234 145 R C 2.630 178.919 176.300 -0.018 0.000 1.134 145 R CA 1.398 57.526 56.100 0.047 0.000 0.952 145 R CB -0.125 30.196 30.300 0.035 0.000 0.850 145 R HN 0.522 nan 8.270 nan 0.000 0.433 146 E N -0.338 119.827 120.200 -0.058 0.000 2.072 146 E HA -0.200 4.150 4.350 0.000 0.000 0.191 146 E C 1.757 178.289 176.600 -0.113 0.000 0.985 146 E CA 0.942 57.284 56.400 -0.096 0.000 0.801 146 E CB -0.157 29.476 29.700 -0.111 0.000 0.750 146 E HN 0.218 nan 8.360 nan 0.000 0.452 147 F N 1.911 121.694 119.950 -0.278 0.000 2.095 147 F HA -0.244 4.283 4.527 0.000 0.000 0.298 147 F C 2.308 178.022 175.800 -0.142 0.000 1.104 147 F CA 1.644 59.524 58.000 -0.200 0.000 1.232 147 F CB -0.399 38.458 39.000 -0.240 0.000 0.987 147 F HN -0.060 nan 8.300 nan 0.000 0.475 148 A N -0.436 122.280 122.820 -0.172 0.000 1.940 148 A HA -0.268 4.052 4.320 0.000 0.000 0.219 148 A C 2.148 179.560 177.584 -0.286 0.000 1.176 148 A CA 1.999 53.801 52.037 -0.393 0.000 0.631 148 A CB -0.991 17.795 19.000 -0.356 0.000 0.814 148 A HN 0.579 nan 8.150 nan 0.000 0.446 149 E N -0.398 119.676 120.200 -0.210 0.000 2.072 149 E HA -0.086 4.264 4.350 0.000 0.000 0.190 149 E C 1.792 178.239 176.600 -0.255 0.000 0.982 149 E CA 1.014 57.306 56.400 -0.179 0.000 0.803 149 E CB -0.207 29.416 29.700 -0.129 0.000 0.755 149 E HN 0.649 nan 8.360 nan 0.000 0.453 150 I N -0.155 120.189 120.570 -0.376 0.000 2.286 150 I HA -0.244 3.926 4.170 0.000 0.000 0.248 150 I C 1.006 176.714 176.117 -0.682 0.000 1.115 150 I CA 1.012 61.977 61.300 -0.560 0.000 1.392 150 I CB 0.029 37.581 38.000 -0.746 0.000 1.065 150 I HN 0.206 nan 8.210 nan 0.000 0.418 151 Y N 0.757 120.826 120.300 -0.385 0.000 2.571 151 Y HA 0.212 4.762 4.550 0.000 0.000 0.275 151 Y C 0.558 176.293 175.900 -0.275 0.000 1.179 151 Y CA -0.771 57.108 58.100 -0.367 0.000 1.242 151 Y CB -0.766 37.355 38.460 -0.564 0.000 1.126 151 Y HN 0.135 nan 8.280 nan 0.000 0.524 152 N N 0.743 119.357 118.700 -0.144 0.000 2.714 152 N HA -0.227 4.513 4.740 0.000 0.000 0.252 152 N C 0.341 175.800 175.510 -0.084 0.000 1.014 152 N CA 0.762 53.753 53.050 -0.098 0.000 0.735 152 N CB -1.266 37.183 38.487 -0.064 0.000 0.924 152 N HN 0.483 nan 8.380 nan 0.000 0.540 153 L N -0.924 120.212 121.223 -0.146 0.000 2.591 153 L HA 0.113 4.453 4.340 0.000 0.000 0.228 153 L C 1.875 178.770 176.870 0.042 0.000 1.133 153 L CA 0.626 55.390 54.840 -0.126 0.000 0.880 153 L CB -0.367 41.418 42.059 -0.456 0.000 1.033 153 L HN 0.494 nan 8.230 nan 0.000 0.450 154 G N 1.203 110.016 108.800 0.022 0.000 2.582 154 G HA2 -0.325 3.636 3.960 0.000 0.000 0.288 154 G HA3 -0.325 3.636 3.960 0.000 0.000 0.288 154 G C -0.095 174.929 174.900 0.207 0.000 1.247 154 G CA -0.105 45.051 45.100 0.094 0.000 0.972 154 G HN 0.119 nan 8.290 nan 0.000 0.557 155 L N 2.237 123.587 121.223 0.210 0.000 2.379 155 L HA 0.440 4.780 4.340 0.000 0.000 0.269 155 L C -1.712 175.236 176.870 0.130 0.000 1.084 155 L CA -1.878 53.083 54.840 0.202 0.000 0.802 155 L CB 1.355 43.515 42.059 0.168 0.000 1.175 155 L HN 0.333 nan 8.230 nan 0.000 0.448 156 P HA -0.051 nan 4.420 nan 0.000 0.268 156 P C 0.434 177.520 177.300 -0.357 0.000 1.208 156 P CA -0.151 62.461 63.100 -0.814 0.000 0.777 156 P CB 0.599 31.457 31.700 -1.403 0.000 0.875 157 V N -1.322 118.487 119.914 -0.175 0.000 3.661 157 V HA 0.657 4.777 4.120 0.000 0.000 0.271 157 V C 0.421 176.604 176.094 0.149 0.000 1.315 157 V CA 0.653 63.008 62.300 0.092 0.000 1.072 157 V CB -0.592 31.324 31.823 0.155 0.000 0.830 157 V HN 0.611 nan 8.190 nan 0.000 0.443 158 A N -0.465 122.378 122.820 0.039 0.000 2.605 158 A HA 0.965 5.285 4.320 0.000 0.000 0.294 158 A C -0.798 176.827 177.584 0.069 0.000 1.062 158 A CA 0.008 52.132 52.037 0.145 0.000 0.682 158 A CB 1.341 20.375 19.000 0.056 0.000 1.278 158 A HN 1.781 nan 8.150 nan 0.000 0.410 159 A N -0.036 122.923 122.820 0.231 0.000 2.594 159 A HA 0.862 5.182 4.320 0.000 0.000 0.296 159 A C -1.529 176.230 177.584 0.292 0.000 1.061 159 A CA -0.083 52.090 52.037 0.227 0.000 0.689 159 A CB 1.204 20.335 19.000 0.219 0.000 1.280 159 A HN 2.328 nan 8.150 nan 0.000 0.406 160 V N 1.803 121.920 119.914 0.338 0.000 3.120 160 V HA 0.899 5.020 4.120 0.000 0.000 0.303 160 V C -1.973 174.431 176.094 0.517 0.000 1.238 160 V CA -0.538 61.971 62.300 0.348 0.000 1.008 160 V CB 2.233 34.183 31.823 0.212 0.000 1.064 160 V HN 1.842 nan 8.190 nan 0.000 0.434 161 F N 4.922 125.042 119.950 0.283 0.000 2.654 161 F HA 0.887 5.414 4.527 0.000 0.000 0.308 161 F C -1.422 174.553 175.800 0.291 0.000 1.108 161 F CA -0.983 57.172 58.000 0.259 0.000 0.957 161 F CB 1.242 40.319 39.000 0.128 0.000 1.309 161 F HN 0.688 nan 8.300 nan 0.000 0.446 162 Y N 0.325 120.753 120.300 0.213 0.000 2.659 162 Y HA 0.703 5.253 4.550 0.000 0.000 0.333 162 Y C -1.460 174.585 175.900 0.243 0.000 1.064 162 Y CA -1.689 56.441 58.100 0.050 0.000 1.141 162 Y CB 1.185 39.701 38.460 0.093 0.000 1.316 162 Y HN 0.718 nan 8.280 nan 0.000 0.509 163 N N 0.326 119.238 118.700 0.352 0.000 2.362 163 N HA 0.572 5.312 4.740 0.000 0.000 0.298 163 N C -1.506 174.171 175.510 0.279 0.000 1.048 163 N CA -0.724 52.492 53.050 0.277 0.000 0.858 163 N CB 1.827 40.451 38.487 0.228 0.000 1.218 163 N HN 0.611 nan 8.380 nan 0.000 0.488 164 S N 0.925 116.738 115.700 0.187 0.000 2.548 164 S HA 0.513 4.983 4.470 0.000 0.000 0.286 164 S C -1.802 172.816 174.600 0.030 0.000 1.098 164 S CA -0.659 57.611 58.200 0.117 0.000 0.930 164 S CB 1.051 64.318 63.200 0.111 0.000 1.070 164 S HN 0.613 nan 8.310 nan 0.000 0.480 165 Q N 1.627 121.419 119.800 -0.014 0.000 2.527 165 Q HA 0.434 4.774 4.340 0.000 0.000 0.280 165 Q C -1.201 174.766 176.000 -0.055 0.000 0.977 165 Q CA -1.310 54.468 55.803 -0.042 0.000 0.837 165 Q CB 0.937 29.682 28.738 0.013 0.000 1.454 165 Q HN 0.750 nan 8.270 nan 0.000 0.387 166 R N 0.746 121.206 120.500 -0.067 0.000 2.583 166 R HA 0.012 4.352 4.340 0.000 0.000 0.274 166 R C -0.265 176.015 176.300 -0.032 0.000 0.998 166 R CA 0.312 56.379 56.100 -0.054 0.000 1.081 166 R CB 0.336 30.606 30.300 -0.049 0.000 0.940 166 R HN 0.773 nan 8.270 nan 0.000 0.413 167 E N 1.080 121.260 120.200 -0.032 0.000 2.208 167 E HA -0.040 4.311 4.350 0.000 0.000 0.193 167 E C 0.048 176.637 176.600 -0.018 0.000 0.988 167 E CA 0.824 57.209 56.400 -0.024 0.000 0.828 167 E CB 0.332 30.016 29.700 -0.027 0.000 0.763 167 E HN 0.588 nan 8.360 nan 0.000 0.478 168 S N 0.000 115.688 115.700 -0.020 0.000 2.498 168 S HA 0.000 4.470 4.470 0.000 0.000 0.327 168 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 168 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517