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 2wvb_1_A DATA FIRST_RESID 8 DATA SEQUENCE DSIIRFSVSL QQNLLDELDN RIIKNGYSSR SELVRDMIRE KLVEXXXXXD DATA SEQUENCE NPNDESKIAV LVVIYDHHQR ELNQRMIDIQ HASGTHVLCT TAIAMDEHNS DATA SEQUENCE LETIILQGNS FEIQRLQLEI GGLRGVKFAK LTKAS 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.310 176.300 0.017 0.000 2.045 8 D CA 0.000 54.008 54.000 0.013 0.000 0.868 8 D CB 0.000 40.807 40.800 0.012 0.000 0.688 9 S N -0.278 115.433 115.700 0.017 0.000 2.575 9 S HA 0.298 4.765 4.470 -0.005 0.000 0.215 9 S C 0.675 175.292 174.600 0.028 0.000 0.966 9 S CA 0.215 58.428 58.200 0.021 0.000 0.911 9 S CB -0.440 62.771 63.200 0.018 0.000 0.780 9 S HN 0.949 nan 8.310 nan 0.000 0.514 10 I N 0.579 121.167 120.570 0.029 0.000 2.362 10 I HA 0.588 4.755 4.170 -0.005 0.000 0.289 10 I C -0.576 175.566 176.117 0.042 0.000 0.994 10 I CA -0.704 60.618 61.300 0.036 0.000 1.158 10 I CB 1.164 39.181 38.000 0.028 0.000 1.315 10 I HN -0.158 nan 8.210 nan 0.000 0.451 11 I N 3.992 124.601 120.570 0.065 0.000 2.750 11 I HA 0.657 4.824 4.170 -0.005 0.000 0.308 11 I C 0.318 176.490 176.117 0.091 0.000 1.016 11 I CA -0.913 60.435 61.300 0.080 0.000 1.098 11 I CB 1.296 39.359 38.000 0.105 0.000 1.279 11 I HN 0.650 nan 8.210 nan 0.000 0.454 12 R N 1.587 122.133 120.500 0.077 0.000 2.514 12 R HA 0.747 5.084 4.340 -0.005 0.000 0.301 12 R C -1.352 175.023 176.300 0.125 0.000 0.962 12 R CA -0.363 55.756 56.100 0.032 0.000 0.882 12 R CB 1.956 32.248 30.300 -0.014 0.000 1.143 12 R HN 0.813 nan 8.270 nan 0.000 0.452 13 F N -0.967 118.983 119.950 0.000 0.000 2.576 13 F HA 0.533 5.057 4.527 -0.005 0.000 0.313 13 F C -0.312 175.488 175.800 -0.001 0.000 1.078 13 F CA -1.122 56.878 58.000 -0.000 0.000 0.921 13 F CB 1.667 40.667 39.000 -0.001 0.000 1.232 13 F HN 0.307 nan 8.300 nan 0.000 0.459 14 S N 1.900 117.663 115.700 0.105 0.000 2.586 14 S HA 0.751 5.218 4.470 -0.005 0.000 0.274 14 S C -1.021 173.621 174.600 0.071 0.000 1.281 14 S CA -0.359 57.844 58.200 0.005 0.000 1.035 14 S CB 1.087 64.306 63.200 0.032 0.000 0.962 14 S HN 0.675 nan 8.310 nan 0.000 0.512 15 V N 3.727 123.634 119.914 -0.012 0.000 2.588 15 V HA 0.482 4.599 4.120 -0.005 0.000 0.304 15 V C -0.449 175.656 176.094 0.017 0.000 1.042 15 V CA -0.744 61.580 62.300 0.039 0.000 0.877 15 V CB 2.104 33.935 31.823 0.013 0.000 0.996 15 V HN 0.935 nan 8.190 nan 0.000 0.425 16 S N 5.843 121.564 115.700 0.034 0.000 2.438 16 S HA 0.700 5.167 4.470 -0.005 0.000 0.316 16 S C -0.559 174.053 174.600 0.019 0.000 1.084 16 S CA -0.425 57.787 58.200 0.021 0.000 1.107 16 S CB 0.678 63.893 63.200 0.025 0.000 0.981 16 S HN 0.502 nan 8.310 nan 0.000 0.466 17 L N 3.150 124.379 121.223 0.010 0.000 2.346 17 L HA 0.397 4.734 4.340 -0.005 0.000 0.276 17 L C 0.396 177.272 176.870 0.009 0.000 1.006 17 L CA -0.932 53.914 54.840 0.010 0.000 0.817 17 L CB 2.011 44.071 42.059 0.001 0.000 1.272 17 L HN 0.626 nan 8.230 nan 0.000 0.421 18 Q N 1.128 120.936 119.800 0.014 0.000 2.386 18 Q HA -0.014 4.323 4.340 -0.005 0.000 0.282 18 Q C 0.647 176.652 176.000 0.008 0.000 1.050 18 Q CA -0.187 55.624 55.803 0.013 0.000 0.918 18 Q CB 0.647 29.396 28.738 0.020 0.000 1.266 18 Q HN 0.709 nan 8.270 nan 0.000 0.423 19 Q N 1.128 120.931 119.800 0.004 0.000 2.181 19 Q HA -0.240 4.097 4.340 -0.005 0.000 0.205 19 Q C 1.842 177.843 176.000 0.001 0.000 0.980 19 Q CA 2.106 57.909 55.803 0.000 0.000 0.862 19 Q CB -0.188 28.548 28.738 -0.002 0.000 0.905 19 Q HN 0.979 nan 8.270 nan 0.000 0.429 20 N N 0.186 118.889 118.700 0.004 0.000 2.188 20 N HA -0.172 4.565 4.740 -0.005 0.000 0.184 20 N C 1.825 177.340 175.510 0.008 0.000 1.018 20 N CA 0.805 53.859 53.050 0.005 0.000 0.858 20 N CB -0.656 37.837 38.487 0.009 0.000 0.989 20 N HN 0.158 nan 8.380 nan 0.000 0.426 21 L N 0.399 121.627 121.223 0.010 0.000 2.109 21 L HA 0.095 4.432 4.340 -0.005 0.000 0.207 21 L C 2.299 179.167 176.870 -0.004 0.000 1.086 21 L CA 0.902 55.745 54.840 0.006 0.000 0.760 21 L CB -1.122 40.943 42.059 0.010 0.000 0.910 21 L HN 0.168 nan 8.230 nan 0.000 0.437 22 L N -0.613 120.608 121.223 -0.004 0.000 2.056 22 L HA -0.180 4.157 4.340 -0.005 0.000 0.207 22 L C 2.047 178.911 176.870 -0.010 0.000 1.078 22 L CA 1.733 56.566 54.840 -0.011 0.000 0.749 22 L CB -0.873 41.180 42.059 -0.010 0.000 0.901 22 L HN 0.280 nan 8.230 nan 0.000 0.433 23 D N -0.684 119.712 120.400 -0.006 0.000 2.144 23 D HA -0.212 4.425 4.640 -0.005 0.000 0.199 23 D C 2.058 178.355 176.300 -0.005 0.000 0.984 23 D CA 1.255 55.252 54.000 -0.005 0.000 0.834 23 D CB 0.102 40.900 40.800 -0.003 0.000 0.955 23 D HN 0.437 nan 8.370 nan 0.000 0.465 24 E N 0.428 120.626 120.200 -0.004 0.000 2.107 24 E HA -0.109 4.238 4.350 -0.005 0.000 0.191 24 E C 1.964 178.556 176.600 -0.013 0.000 0.982 24 E CA 0.292 56.689 56.400 -0.005 0.000 0.809 24 E CB -0.308 29.390 29.700 -0.002 0.000 0.756 24 E HN 0.107 nan 8.360 nan 0.000 0.459 25 L N 0.964 122.174 121.223 -0.021 0.000 2.012 25 L HA -0.186 4.151 4.340 -0.005 0.000 0.210 25 L C 1.452 178.304 176.870 -0.030 0.000 1.073 25 L CA 2.205 57.023 54.840 -0.037 0.000 0.748 25 L CB -0.639 41.395 42.059 -0.042 0.000 0.891 25 L HN 0.111 nan 8.230 nan 0.000 0.431 26 D N -0.769 119.620 120.400 -0.018 0.000 2.117 26 D HA -0.190 4.447 4.640 -0.005 0.000 0.197 26 D C 2.008 178.310 176.300 0.003 0.000 0.987 26 D CA 1.445 55.441 54.000 -0.007 0.000 0.829 26 D CB -0.469 40.328 40.800 -0.005 0.000 0.961 26 D HN 0.415 nan 8.370 nan 0.000 0.460 27 N N 0.305 119.007 118.700 0.003 0.000 2.166 27 N HA -0.156 4.581 4.740 -0.005 0.000 0.186 27 N C 1.911 177.431 175.510 0.018 0.000 1.019 27 N CA 1.057 54.113 53.050 0.010 0.000 0.856 27 N CB -0.150 38.341 38.487 0.007 0.000 0.993 27 N HN 0.150 nan 8.380 nan 0.000 0.426 28 R N 1.017 121.522 120.500 0.009 0.000 2.090 28 R HA 0.207 4.544 4.340 -0.005 0.000 0.228 28 R C 2.028 178.360 176.300 0.053 0.000 1.110 28 R CA 1.055 57.165 56.100 0.017 0.000 0.973 28 R CB -0.796 29.492 30.300 -0.019 0.000 0.869 28 R HN 0.432 nan 8.270 nan 0.000 0.440 29 I N -0.083 120.508 120.570 0.034 0.000 2.163 29 I HA -0.294 3.873 4.170 -0.005 0.000 0.243 29 I C 2.024 178.224 176.117 0.137 0.000 1.085 29 I CA 1.456 62.818 61.300 0.103 0.000 1.347 29 I CB -0.218 37.813 38.000 0.052 0.000 1.044 29 I HN 0.133 nan 8.210 nan 0.000 0.408 30 I N 0.377 120.991 120.570 0.074 0.000 2.202 30 I HA -0.263 3.904 4.170 -0.005 0.000 0.242 30 I C 2.467 178.618 176.117 0.056 0.000 1.091 30 I CA 1.381 62.715 61.300 0.056 0.000 1.368 30 I CB -0.394 37.626 38.000 0.033 0.000 1.058 30 I HN 0.111 nan 8.210 nan 0.000 0.410 31 K N 0.618 121.052 120.400 0.056 0.000 2.103 31 K HA -0.154 4.163 4.320 -0.005 0.000 0.207 31 K C 1.137 177.774 176.600 0.063 0.000 1.048 31 K CA 1.419 57.736 56.287 0.049 0.000 0.930 31 K CB -0.242 32.283 32.500 0.042 0.000 0.716 31 K HN 0.269 nan 8.250 nan 0.000 0.444 32 N N -0.939 117.831 118.700 0.117 0.000 2.230 32 N HA 0.073 4.810 4.740 -0.005 0.000 0.202 32 N C 0.233 175.760 175.510 0.029 0.000 1.119 32 N CA 0.616 53.746 53.050 0.133 0.000 0.851 32 N CB 1.402 40.062 38.487 0.288 0.000 0.990 32 N HN 0.302 nan 8.380 nan 0.000 0.497 33 G N -0.019 108.798 108.800 0.029 0.000 2.160 33 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.244 33 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.244 33 G C -0.356 174.452 174.900 -0.153 0.000 1.022 33 G CA -0.118 44.943 45.100 -0.065 0.000 0.741 33 G HN 0.308 nan 8.290 nan 0.000 0.508 34 Y N 0.393 120.690 120.300 -0.004 0.000 2.299 34 Y HA 0.408 4.955 4.550 -0.005 0.000 0.335 34 Y C 1.855 177.751 175.900 -0.007 0.000 1.287 34 Y CA 0.369 58.466 58.100 -0.006 0.000 1.424 34 Y CB 1.295 39.752 38.460 -0.006 0.000 1.326 34 Y HN 0.284 nan 8.280 nan 0.000 0.567 35 S N -1.557 114.229 115.700 0.144 0.000 2.523 35 S HA 0.304 4.771 4.470 -0.005 0.000 0.217 35 S C -0.094 174.544 174.600 0.064 0.000 0.996 35 S CA 0.241 58.483 58.200 0.071 0.000 0.921 35 S CB -0.176 63.044 63.200 0.033 0.000 0.829 35 S HN 0.585 nan 8.310 nan 0.000 0.495 36 S N 0.064 115.814 115.700 0.085 0.000 2.595 36 S HA 0.512 4.979 4.470 -0.005 0.000 0.270 36 S C 0.071 174.681 174.600 0.016 0.000 1.145 36 S CA -1.104 57.118 58.200 0.037 0.000 0.825 36 S CB 1.156 64.367 63.200 0.018 0.000 1.107 36 S HN 0.104 nan 8.310 nan 0.000 0.461 37 R N 0.892 121.381 120.500 -0.019 0.000 2.081 37 R HA -0.050 4.287 4.340 -0.005 0.000 0.235 37 R C 2.461 178.720 176.300 -0.069 0.000 1.131 37 R CA 1.688 57.756 56.100 -0.052 0.000 0.960 37 R CB -0.759 29.507 30.300 -0.056 0.000 0.856 37 R HN 0.694 nan 8.270 nan 0.000 0.436 38 S N 0.749 116.412 115.700 -0.062 0.000 2.370 38 S HA -0.237 4.229 4.470 -0.005 0.000 0.226 38 S C 1.960 176.536 174.600 -0.040 0.000 1.033 38 S CA 1.639 59.793 58.200 -0.075 0.000 1.011 38 S CB -0.093 63.065 63.200 -0.070 0.000 0.852 38 S HN 0.410 nan 8.310 nan 0.000 0.457 39 E N -0.241 119.961 120.200 0.004 0.000 2.051 39 E HA -0.162 4.185 4.350 -0.005 0.000 0.192 39 E C 2.135 178.745 176.600 0.016 0.000 0.991 39 E CA 1.337 57.773 56.400 0.060 0.000 0.799 39 E CB -0.271 29.517 29.700 0.146 0.000 0.748 39 E HN 0.466 nan 8.360 nan 0.000 0.449 40 L N 0.671 121.824 121.223 -0.116 0.000 2.027 40 L HA -0.133 4.204 4.340 -0.005 0.000 0.206 40 L C 2.321 179.054 176.870 -0.227 0.000 1.074 40 L CA 1.396 55.984 54.840 -0.420 0.000 0.745 40 L CB -0.678 41.049 42.059 -0.553 0.000 0.898 40 L HN 0.047 nan 8.230 nan 0.000 0.433 41 V N 0.338 120.171 119.914 -0.134 0.000 2.343 41 V HA -0.296 3.821 4.120 -0.005 0.000 0.247 41 V C 2.795 178.879 176.094 -0.017 0.000 1.051 41 V CA 2.071 64.328 62.300 -0.071 0.000 1.036 41 V CB -0.865 30.921 31.823 -0.061 0.000 0.654 41 V HN 0.551 nan 8.190 nan 0.000 0.451 42 R N 0.216 120.712 120.500 -0.006 0.000 2.083 42 R HA -0.226 4.111 4.340 -0.005 0.000 0.237 42 R C 2.004 178.326 176.300 0.036 0.000 1.137 42 R CA 2.347 58.471 56.100 0.040 0.000 0.951 42 R CB -0.417 29.907 30.300 0.040 0.000 0.851 42 R HN 0.489 nan 8.270 nan 0.000 0.434 43 D N 0.147 120.561 120.400 0.023 0.000 2.144 43 D HA -0.144 4.493 4.640 -0.005 0.000 0.200 43 D C 1.975 178.282 176.300 0.011 0.000 0.978 43 D CA 1.321 55.345 54.000 0.040 0.000 0.833 43 D CB -0.126 40.733 40.800 0.097 0.000 0.961 43 D HN 0.335 nan 8.370 nan 0.000 0.470 44 M N -0.107 119.477 119.600 -0.027 0.000 2.086 44 M HA -0.111 4.366 4.480 -0.005 0.000 0.261 44 M C 2.214 178.515 176.300 0.001 0.000 1.067 44 M CA 1.124 56.409 55.300 -0.026 0.000 1.116 44 M CB -0.171 32.400 32.600 -0.048 0.000 1.348 44 M HN -0.002 nan 8.290 nan 0.000 0.407 45 I N -0.542 120.040 120.570 0.020 0.000 2.127 45 I HA -0.331 3.836 4.170 -0.005 0.000 0.241 45 I C 2.659 178.789 176.117 0.022 0.000 1.075 45 I CA 1.416 62.734 61.300 0.031 0.000 1.334 45 I CB -0.541 37.498 38.000 0.065 0.000 1.040 45 I HN 0.281 nan 8.210 nan 0.000 0.405 46 R N 0.484 121.001 120.500 0.029 0.000 2.113 46 R HA -0.274 4.063 4.340 -0.005 0.000 0.244 46 R C 2.302 178.613 176.300 0.017 0.000 1.142 46 R CA 2.277 58.392 56.100 0.025 0.000 0.953 46 R CB -0.383 29.936 30.300 0.032 0.000 0.860 46 R HN 0.489 nan 8.270 nan 0.000 0.438 47 E N 0.401 120.611 120.200 0.017 0.000 2.072 47 E HA -0.190 4.157 4.350 -0.005 0.000 0.191 47 E C 2.144 178.746 176.600 0.004 0.000 0.985 47 E CA 1.730 58.138 56.400 0.013 0.000 0.801 47 E CB 0.019 29.728 29.700 0.014 0.000 0.750 47 E HN 0.274 nan 8.360 nan 0.000 0.452 48 K N 1.296 121.697 120.400 0.001 0.000 2.211 48 K HA -0.034 4.283 4.320 -0.005 0.000 0.203 48 K C 2.066 178.662 176.600 -0.006 0.000 1.050 48 K CA 1.194 57.478 56.287 -0.005 0.000 0.945 48 K CB -0.822 31.673 32.500 -0.008 0.000 0.732 48 K HN 0.159 nan 8.250 nan 0.000 0.451 49 L N 0.198 121.419 121.223 -0.003 0.000 1.943 49 L HA -0.211 4.126 4.340 -0.005 0.000 0.215 49 L C 2.503 179.369 176.870 -0.005 0.000 1.074 49 L CA 1.548 56.385 54.840 -0.006 0.000 0.759 49 L CB -0.992 41.065 42.059 -0.003 0.000 0.888 49 L HN 0.209 nan 8.230 nan 0.000 0.433 50 V N -0.020 119.893 119.914 -0.002 0.000 2.252 50 V HA -0.333 3.784 4.120 -0.005 0.000 0.255 50 V C 1.810 177.901 176.094 -0.005 0.000 1.071 50 V CA 2.272 64.571 62.300 -0.002 0.000 1.050 50 V CB -1.355 30.468 31.823 0.001 0.000 0.654 50 V HN 0.669 nan 8.190 nan 0.000 0.448 58 N N 2.954 121.624 118.700 -0.050 0.000 2.468 58 N HA 0.359 5.096 4.740 -0.005 0.000 0.265 58 N C -2.177 173.260 175.510 -0.121 0.000 1.199 58 N CA -0.659 52.357 53.050 -0.058 0.000 0.928 58 N CB 1.364 39.837 38.487 -0.023 0.000 1.059 58 N HN 0.398 nan 8.380 nan 0.000 0.467 59 P HA 0.107 nan 4.420 nan 0.000 0.268 59 P C -0.616 176.427 177.300 -0.429 0.000 1.205 59 P CA -0.183 62.620 63.100 -0.495 0.000 0.771 59 P CB 0.630 31.800 31.700 -0.883 0.000 0.858 60 N N -0.146 118.317 118.700 -0.395 0.000 2.972 60 N HA 0.215 4.952 4.740 -0.005 0.000 0.262 60 N C -0.302 175.227 175.510 0.031 0.000 1.478 60 N CA -0.714 52.295 53.050 -0.069 0.000 0.841 60 N CB -0.030 38.443 38.487 -0.022 0.000 1.512 60 N HN -0.019 nan 8.380 nan 0.000 0.548 61 D N -0.691 119.797 120.400 0.145 0.000 2.349 61 D HA 0.021 4.658 4.640 -0.005 0.000 0.224 61 D C -0.458 175.885 176.300 0.072 0.000 1.029 61 D CA 0.551 54.643 54.000 0.153 0.000 0.879 61 D CB -0.052 40.828 40.800 0.132 0.000 0.906 61 D HN 0.405 nan 8.370 nan 0.000 0.528 62 E N 0.660 120.879 120.200 0.032 0.000 2.376 62 E HA 0.046 4.393 4.350 -0.005 0.000 0.266 62 E C 0.144 176.751 176.600 0.012 0.000 1.009 62 E CA -0.030 56.380 56.400 0.016 0.000 0.902 62 E CB 1.010 30.710 29.700 0.000 0.000 0.972 62 E HN -0.114 nan 8.360 nan 0.000 0.439 63 S N 2.632 118.343 115.700 0.019 0.000 2.537 63 S HA 0.108 4.575 4.470 -0.005 0.000 0.286 63 S C -0.289 174.316 174.600 0.008 0.000 1.299 63 S CA 0.049 58.261 58.200 0.019 0.000 1.067 63 S CB 0.216 63.432 63.200 0.026 0.000 0.864 63 S HN 0.275 nan 8.310 nan 0.000 0.494 64 K N 2.628 123.031 120.400 0.004 0.000 2.482 64 K HA 0.560 4.877 4.320 -0.005 0.000 0.257 64 K C -1.123 175.476 176.600 -0.001 0.000 0.969 64 K CA -0.770 55.515 56.287 -0.004 0.000 0.842 64 K CB 1.644 34.133 32.500 -0.018 0.000 1.359 64 K HN 0.513 nan 8.250 nan 0.000 0.441 65 I N 1.331 121.898 120.570 -0.004 0.000 2.440 65 I HA 0.616 4.783 4.170 -0.005 0.000 0.294 65 I C -1.088 175.021 176.117 -0.013 0.000 0.995 65 I CA 0.125 61.420 61.300 -0.008 0.000 1.306 65 I CB 1.250 39.246 38.000 -0.008 0.000 1.407 65 I HN 0.742 nan 8.210 nan 0.000 0.501 66 A N 5.956 128.767 122.820 -0.015 0.000 2.587 66 A HA 0.833 5.150 4.320 -0.005 0.000 0.293 66 A C -1.758 175.819 177.584 -0.012 0.000 1.087 66 A CA -0.592 51.437 52.037 -0.014 0.000 0.692 66 A CB 1.632 20.624 19.000 -0.014 0.000 1.291 66 A HN 0.446 nan 8.150 nan 0.000 0.407 67 V N 1.169 121.080 119.914 -0.004 0.000 2.531 67 V HA 0.536 4.652 4.120 -0.005 0.000 0.301 67 V C -1.002 175.101 176.094 0.016 0.000 1.034 67 V CA -0.442 61.860 62.300 0.003 0.000 0.865 67 V CB 1.413 33.241 31.823 0.008 0.000 0.995 67 V HN 0.804 nan 8.190 nan 0.000 0.424 68 L N 5.987 127.223 121.223 0.022 0.000 2.296 68 L HA 0.676 5.013 4.340 -0.005 0.000 0.286 68 L C -0.452 176.460 176.870 0.070 0.000 1.023 68 L CA 0.026 54.893 54.840 0.045 0.000 0.812 68 L CB 1.756 43.835 42.059 0.034 0.000 1.223 68 L HN 0.466 nan 8.230 nan 0.000 0.421 69 V N 6.006 125.991 119.914 0.117 0.000 2.370 69 V HA 0.539 4.656 4.120 -0.005 0.000 0.283 69 V C -0.421 175.802 176.094 0.216 0.000 1.023 69 V CA -0.579 61.819 62.300 0.164 0.000 0.857 69 V CB 1.629 33.581 31.823 0.214 0.000 0.985 69 V HN 0.517 nan 8.190 nan 0.000 0.443 70 V N 6.503 126.482 119.914 0.109 0.000 2.540 70 V HA 0.542 4.659 4.120 -0.005 0.000 0.302 70 V C -0.272 175.760 176.094 -0.103 0.000 1.035 70 V CA -0.503 61.815 62.300 0.030 0.000 0.873 70 V CB 2.050 33.921 31.823 0.081 0.000 0.992 70 V HN 0.664 nan 8.190 nan 0.000 0.428 71 I N 5.726 126.022 120.570 -0.458 0.000 2.404 71 I HA 0.605 4.772 4.170 -0.005 0.000 0.293 71 I C -0.830 175.173 176.117 -0.190 0.000 0.992 71 I CA -0.620 60.419 61.300 -0.435 0.000 1.149 71 I CB 1.523 39.064 38.000 -0.765 0.000 1.315 71 I HN 0.814 nan 8.210 nan 0.000 0.446 72 Y N 2.916 123.103 120.300 -0.189 0.000 2.588 72 Y HA 0.499 5.046 4.550 -0.005 0.000 0.343 72 Y C -0.911 174.918 175.900 -0.118 0.000 1.065 72 Y CA -1.590 56.433 58.100 -0.127 0.000 1.038 72 Y CB 0.846 39.257 38.460 -0.081 0.000 1.297 72 Y HN 0.413 nan 8.280 nan 0.000 0.467 73 D N 2.005 122.415 120.400 0.018 0.000 2.338 73 D HA 0.024 4.661 4.640 -0.005 0.000 0.255 73 D C 0.818 177.112 176.300 -0.010 0.000 1.237 73 D CA 0.076 54.019 54.000 -0.096 0.000 0.883 73 D CB 0.258 41.055 40.800 -0.005 0.000 1.087 73 D HN 0.863 nan 8.370 nan 0.000 0.485 74 H N 2.789 121.766 119.070 -0.156 0.000 2.543 74 H HA 0.027 4.579 4.556 -0.005 0.000 0.269 74 H C 0.117 175.347 175.328 -0.162 0.000 1.005 74 H CA 0.092 56.076 56.048 -0.107 0.000 1.146 74 H CB 0.158 29.774 29.762 -0.243 0.000 1.353 74 H HN 0.466 nan 8.280 nan 0.000 0.595 75 H N 0.413 119.551 119.070 0.114 0.000 2.551 75 H HA 0.048 4.601 4.556 -0.005 0.000 0.271 75 H C 0.370 175.752 175.328 0.091 0.000 0.984 75 H CA 0.008 56.129 56.048 0.121 0.000 1.164 75 H CB 0.582 30.393 29.762 0.081 0.000 1.437 75 H HN 0.341 nan 8.280 nan 0.000 0.550 76 Q N 2.037 121.942 119.800 0.175 0.000 2.307 76 Q HA 0.097 4.434 4.340 -0.005 0.000 0.261 76 Q C -0.191 175.871 176.000 0.103 0.000 1.051 76 Q CA -0.164 55.713 55.803 0.122 0.000 0.911 76 Q CB 0.117 28.915 28.738 0.100 0.000 1.227 76 Q HN 0.168 nan 8.270 nan 0.000 0.418 77 R N 3.541 124.092 120.500 0.085 0.000 2.570 77 R HA -0.008 4.329 4.340 -0.005 0.000 0.277 77 R C 0.078 176.403 176.300 0.042 0.000 1.039 77 R CA 0.132 56.271 56.100 0.065 0.000 1.065 77 R CB 0.462 30.795 30.300 0.055 0.000 0.964 77 R HN 0.783 nan 8.270 nan 0.000 0.428 78 E N 0.426 120.645 120.200 0.032 0.000 3.799 78 E HA -0.259 4.088 4.350 -0.005 0.000 0.320 78 E C 0.921 177.518 176.600 -0.004 0.000 0.760 78 E CA 0.929 57.337 56.400 0.013 0.000 1.153 78 E CB -1.045 28.662 29.700 0.011 0.000 1.589 78 E HN 0.527 nan 8.360 nan 0.000 0.448 79 L N 1.808 123.029 121.223 -0.004 0.000 2.046 79 L HA -0.075 4.262 4.340 -0.005 0.000 0.208 79 L C 1.941 178.747 176.870 -0.108 0.000 1.077 79 L CA 2.812 57.625 54.840 -0.045 0.000 0.747 79 L CB -0.690 41.352 42.059 -0.029 0.000 0.896 79 L HN 0.154 nan 8.230 nan 0.000 0.432 80 N N -0.780 117.854 118.700 -0.109 0.000 2.120 80 N HA -0.264 4.473 4.740 -0.005 0.000 0.188 80 N C 1.932 177.398 175.510 -0.073 0.000 1.024 80 N CA 1.496 54.464 53.050 -0.137 0.000 0.852 80 N CB -0.179 38.258 38.487 -0.084 0.000 1.003 80 N HN 0.499 nan 8.380 nan 0.000 0.424 81 Q N 0.688 120.465 119.800 -0.038 0.000 2.096 81 Q HA -0.025 4.312 4.340 -0.005 0.000 0.204 81 Q C 1.928 177.918 176.000 -0.017 0.000 0.982 81 Q CA 1.609 57.400 55.803 -0.020 0.000 0.850 81 Q CB -0.095 28.637 28.738 -0.012 0.000 0.901 81 Q HN 0.354 nan 8.270 nan 0.000 0.422 82 R N -0.754 119.730 120.500 -0.026 0.000 2.081 82 R HA -0.066 4.271 4.340 -0.005 0.000 0.235 82 R C 2.423 178.709 176.300 -0.023 0.000 1.131 82 R CA 1.723 57.812 56.100 -0.020 0.000 0.960 82 R CB -0.307 29.980 30.300 -0.022 0.000 0.856 82 R HN 0.390 nan 8.270 nan 0.000 0.436 83 M N 0.165 119.732 119.600 -0.055 0.000 2.159 83 M HA -0.148 4.329 4.480 -0.005 0.000 0.263 83 M C 2.237 178.528 176.300 -0.014 0.000 1.063 83 M CA 1.624 56.888 55.300 -0.060 0.000 1.110 83 M CB -0.265 32.255 32.600 -0.133 0.000 1.374 83 M HN 0.125 nan 8.290 nan 0.000 0.411 84 I N 0.230 120.806 120.570 0.011 0.000 2.226 84 I HA -0.300 3.867 4.170 -0.005 0.000 0.245 84 I C 1.861 178.077 176.117 0.165 0.000 1.100 84 I CA 1.127 62.492 61.300 0.107 0.000 1.374 84 I CB -0.543 37.515 38.000 0.097 0.000 1.057 84 I HN 0.239 nan 8.210 nan 0.000 0.413 85 D N 0.972 121.419 120.400 0.078 0.000 2.123 85 D HA -0.160 4.477 4.640 -0.005 0.000 0.196 85 D C 2.231 178.576 176.300 0.075 0.000 0.992 85 D CA 1.446 55.487 54.000 0.069 0.000 0.833 85 D CB -0.193 40.624 40.800 0.027 0.000 0.954 85 D HN 0.346 nan 8.370 nan 0.000 0.455 86 I N 0.664 121.260 120.570 0.044 0.000 2.202 86 I HA -0.262 3.905 4.170 -0.005 0.000 0.242 86 I C 2.469 178.600 176.117 0.024 0.000 1.091 86 I CA 0.991 62.307 61.300 0.028 0.000 1.368 86 I CB -0.171 37.834 38.000 0.009 0.000 1.058 86 I HN -0.046 nan 8.210 nan 0.000 0.410 87 Q N -0.220 119.584 119.800 0.008 0.000 2.096 87 Q HA -0.226 4.111 4.340 -0.005 0.000 0.204 87 Q C 2.206 178.149 176.000 -0.095 0.000 0.982 87 Q CA 1.390 57.157 55.803 -0.061 0.000 0.850 87 Q CB -0.191 28.477 28.738 -0.118 0.000 0.901 87 Q HN 0.596 nan 8.270 nan 0.000 0.422 88 H N -0.846 118.229 119.070 0.009 0.000 2.428 88 H HA 0.064 4.616 4.556 -0.006 0.000 0.296 88 H C 1.712 177.050 175.328 0.017 0.000 1.062 88 H CA 1.225 57.282 56.048 0.016 0.000 1.350 88 H CB 0.268 30.036 29.762 0.011 0.000 1.403 88 H HN 0.278 nan 8.280 nan 0.000 0.533 89 A N 1.066 123.952 122.820 0.109 0.000 2.178 89 A HA 0.007 4.324 4.320 -0.005 0.000 0.211 89 A C 1.538 179.148 177.584 0.042 0.000 1.157 89 A CA 0.299 52.376 52.037 0.067 0.000 0.780 89 A CB -0.111 18.920 19.000 0.052 0.000 0.828 89 A HN 0.331 nan 8.150 nan 0.000 0.476 90 S N -0.860 114.858 115.700 0.030 0.000 2.592 90 S HA 0.419 4.886 4.470 -0.005 0.000 0.271 90 S C 1.100 175.716 174.600 0.026 0.000 1.326 90 S CA 0.083 58.297 58.200 0.024 0.000 1.024 90 S CB 1.344 64.552 63.200 0.013 0.000 0.921 90 S HN 0.523 nan 8.310 nan 0.000 0.527 91 G N 1.119 109.939 108.800 0.033 0.000 3.026 91 G HA2 0.195 4.152 3.960 -0.005 0.000 0.208 91 G HA3 0.195 4.152 3.960 -0.005 0.000 0.208 91 G C 0.697 175.623 174.900 0.044 0.000 1.169 91 G CA 0.355 45.477 45.100 0.036 0.000 0.788 91 G HN 1.044 nan 8.290 nan 0.000 0.533 92 T N -2.838 111.739 114.554 0.038 0.000 2.828 92 T HA 0.281 4.628 4.350 -0.005 0.000 0.290 92 T C -0.247 174.502 174.700 0.082 0.000 1.019 92 T CA -0.688 61.440 62.100 0.047 0.000 1.031 92 T CB 1.433 70.311 68.868 0.017 0.000 1.001 92 T HN 0.232 nan 8.240 nan 0.000 0.531 93 H N 0.888 119.941 119.070 -0.028 0.000 2.638 93 H HA 0.461 5.019 4.556 0.003 0.000 0.303 93 H C -1.094 174.207 175.328 -0.046 0.000 1.034 93 H CA -0.913 55.113 56.048 -0.038 0.000 1.225 93 H CB 0.867 30.617 29.762 -0.020 0.000 1.394 93 H HN 0.429 nan 8.280 nan 0.000 0.477 94 V N 7.829 127.616 119.914 -0.211 0.000 2.455 94 V HA -0.041 4.075 4.120 -0.005 0.000 0.273 94 V C 1.447 177.297 176.094 -0.407 0.000 1.045 94 V CA 0.035 62.181 62.300 -0.256 0.000 0.976 94 V CB 1.044 32.759 31.823 -0.181 0.000 0.993 94 V HN 0.836 nan 8.190 nan 0.000 0.475 95 L N 4.400 125.408 121.223 -0.359 0.000 2.095 95 L HA 0.121 4.458 4.340 -0.005 0.000 0.204 95 L C 0.883 177.661 176.870 -0.153 0.000 1.080 95 L CA 0.942 55.596 54.840 -0.310 0.000 0.759 95 L CB 0.059 41.995 42.059 -0.206 0.000 0.914 95 L HN 0.884 nan 8.230 nan 0.000 0.439 96 C N -2.641 116.593 119.300 -0.111 0.000 3.303 96 C HA 0.600 5.057 4.460 -0.005 0.000 0.340 96 C C -0.156 174.807 174.990 -0.045 0.000 1.274 96 C CA -0.803 58.179 59.018 -0.061 0.000 1.234 96 C CB 1.044 28.761 27.740 -0.039 0.000 1.532 96 C HN 0.306 nan 8.230 nan 0.000 0.483 97 T N -0.611 113.928 114.554 -0.025 0.000 2.893 97 T HA 0.841 5.188 4.350 -0.005 0.000 0.291 97 T C -0.652 174.050 174.700 0.004 0.000 1.028 97 T CA -0.220 61.874 62.100 -0.010 0.000 0.995 97 T CB 1.789 70.652 68.868 -0.009 0.000 1.051 97 T HN 1.065 nan 8.240 nan 0.000 0.470 98 T N 1.721 116.284 114.554 0.015 0.000 2.881 98 T HA 0.771 5.118 4.350 -0.005 0.000 0.290 98 T C -0.809 173.914 174.700 0.037 0.000 1.000 98 T CA -0.690 61.422 62.100 0.019 0.000 0.978 98 T CB 1.395 70.270 68.868 0.013 0.000 0.997 98 T HN 1.147 nan 8.240 nan 0.000 0.443 99 A N 3.361 126.206 122.820 0.041 0.000 2.393 99 A HA 0.940 5.257 4.320 -0.005 0.000 0.306 99 A C -0.698 176.898 177.584 0.020 0.000 1.050 99 A CA -0.915 51.158 52.037 0.061 0.000 0.724 99 A CB 0.812 19.888 19.000 0.126 0.000 1.248 99 A HN 0.962 nan 8.150 nan 0.000 0.424 100 I N -0.890 119.678 120.570 -0.004 0.000 2.828 100 I HA 0.866 5.032 4.170 -0.005 0.000 0.302 100 I C 0.124 176.201 176.117 -0.067 0.000 1.101 100 I CA -1.176 60.104 61.300 -0.033 0.000 1.031 100 I CB 2.249 40.234 38.000 -0.024 0.000 1.231 100 I HN 0.675 nan 8.210 nan 0.000 0.427 101 A N 5.218 127.987 122.820 -0.084 0.000 2.409 101 A HA 0.523 4.840 4.320 -0.005 0.000 0.262 101 A C 0.630 178.188 177.584 -0.043 0.000 1.113 101 A CA -0.459 51.526 52.037 -0.086 0.000 0.790 101 A CB 0.643 19.554 19.000 -0.148 0.000 1.046 101 A HN 0.966 nan 8.150 nan 0.000 0.496 102 M N 0.805 120.387 119.600 -0.029 0.000 2.357 102 M HA 0.118 4.595 4.480 -0.005 0.000 0.266 102 M C 0.135 176.431 176.300 -0.007 0.000 1.095 102 M CA 1.354 56.639 55.300 -0.025 0.000 1.156 102 M CB 0.023 32.597 32.600 -0.044 0.000 1.365 102 M HN 0.959 nan 8.290 nan 0.000 0.447 103 D N -2.772 117.637 120.400 0.015 0.000 2.970 103 D HA 0.224 4.861 4.640 -0.005 0.000 0.344 103 D C 0.366 176.682 176.300 0.025 0.000 1.365 103 D CA 0.043 54.046 54.000 0.006 0.000 0.910 103 D CB 0.179 40.982 40.800 0.005 0.000 1.445 103 D HN -0.106 nan 8.370 nan 0.000 0.532 104 E N -1.136 119.014 120.200 -0.083 0.000 2.418 104 E HA -0.086 4.261 4.350 -0.005 0.000 0.197 104 E C 1.187 177.654 176.600 -0.222 0.000 1.026 104 E CA 1.426 57.748 56.400 -0.131 0.000 0.862 104 E CB -0.921 28.612 29.700 -0.279 0.000 0.799 104 E HN 0.528 nan 8.360 nan 0.000 0.518 105 H N -1.152 117.861 119.070 -0.095 0.000 2.501 105 H HA 0.215 4.768 4.556 -0.005 0.000 0.281 105 H C 0.207 175.028 175.328 -0.844 0.000 0.988 105 H CA 0.128 55.970 56.048 -0.344 0.000 1.232 105 H CB 0.625 30.312 29.762 -0.125 0.000 1.455 105 H HN 0.205 nan 8.280 nan 0.000 0.501 106 N N 1.169 119.647 118.700 -0.369 0.000 2.417 106 N HA 0.316 5.053 4.740 -0.005 0.000 0.300 106 N C -0.579 174.803 175.510 -0.213 0.000 1.102 106 N CA -0.074 52.768 53.050 -0.347 0.000 0.886 106 N CB 2.539 40.911 38.487 -0.192 0.000 1.203 106 N HN -0.015 nan 8.380 nan 0.000 0.496 107 S N 0.609 116.056 115.700 -0.422 0.000 2.600 107 S HA 0.567 5.034 4.470 -0.005 0.000 0.300 107 S C -0.643 173.691 174.600 -0.443 0.000 1.087 107 S CA -0.676 57.278 58.200 -0.410 0.000 0.965 107 S CB 1.915 64.776 63.200 -0.565 0.000 1.089 107 S HN 0.414 nan 8.310 nan 0.000 0.496 108 L N 2.036 123.139 121.223 -0.201 0.000 2.341 108 L HA 0.628 4.965 4.340 -0.005 0.000 0.278 108 L C -0.615 176.272 176.870 0.027 0.000 1.005 108 L CA -0.254 54.532 54.840 -0.089 0.000 0.818 108 L CB 1.420 43.448 42.059 -0.052 0.000 1.259 108 L HN 0.736 nan 8.230 nan 0.000 0.418 109 E N 2.579 122.848 120.200 0.114 0.000 2.222 109 E HA 0.486 4.833 4.350 -0.005 0.000 0.267 109 E C -1.308 175.341 176.600 0.081 0.000 0.884 109 E CA -0.666 55.812 56.400 0.131 0.000 0.764 109 E CB 1.754 31.578 29.700 0.207 0.000 1.169 109 E HN 0.615 nan 8.360 nan 0.000 0.413 110 T N 1.921 116.508 114.554 0.055 0.000 2.797 110 T HA 0.582 4.929 4.350 -0.005 0.000 0.279 110 T C -0.037 174.676 174.700 0.022 0.000 0.991 110 T CA -0.748 61.377 62.100 0.041 0.000 0.979 110 T CB 0.514 69.401 68.868 0.033 0.000 0.943 110 T HN 0.359 nan 8.240 nan 0.000 0.444 111 I N 3.744 124.322 120.570 0.014 0.000 2.382 111 I HA 0.415 4.581 4.170 -0.005 0.000 0.286 111 I C -0.331 175.775 176.117 -0.019 0.000 1.002 111 I CA -1.063 60.231 61.300 -0.010 0.000 1.135 111 I CB 1.531 39.523 38.000 -0.015 0.000 1.288 111 I HN 0.562 nan 8.210 nan 0.000 0.448 112 I N 7.750 128.298 120.570 -0.037 0.000 2.336 112 I HA 0.499 4.666 4.170 -0.005 0.000 0.292 112 I C -0.387 175.682 176.117 -0.079 0.000 0.991 112 I CA -0.611 60.661 61.300 -0.046 0.000 1.227 112 I CB 1.288 39.262 38.000 -0.043 0.000 1.366 112 I HN 0.454 nan 8.210 nan 0.000 0.466 113 L N 4.366 125.548 121.223 -0.069 0.000 2.600 113 L HA 0.679 5.016 4.340 -0.005 0.000 0.257 113 L C -1.269 175.570 176.870 -0.051 0.000 1.048 113 L CA -0.775 54.013 54.840 -0.088 0.000 0.869 113 L CB 2.024 44.044 42.059 -0.065 0.000 1.482 113 L HN 0.668 nan 8.230 nan 0.000 0.408 114 Q N 0.620 120.401 119.800 -0.031 0.000 2.372 114 Q HA 0.898 5.235 4.340 -0.005 0.000 0.273 114 Q C -0.958 175.067 176.000 0.041 0.000 1.078 114 Q CA -0.392 55.421 55.803 0.016 0.000 0.806 114 Q CB 2.730 31.496 28.738 0.046 0.000 1.332 114 Q HN 1.179 nan 8.270 nan 0.000 0.435 115 G N 1.700 110.519 108.800 0.032 0.000 2.430 115 G HA2 0.298 4.255 3.960 -0.005 0.000 0.300 115 G HA3 0.298 4.255 3.960 -0.005 0.000 0.300 115 G C -1.586 173.332 174.900 0.029 0.000 1.330 115 G CA -0.602 44.522 45.100 0.040 0.000 0.813 115 G HN 0.883 nan 8.290 nan 0.000 0.487 116 N N -1.020 117.708 118.700 0.046 0.000 2.413 116 N HA 0.386 5.123 4.740 -0.005 0.000 0.266 116 N C 1.331 176.828 175.510 -0.022 0.000 1.238 116 N CA 0.342 53.412 53.050 0.032 0.000 0.972 116 N CB 0.929 39.479 38.487 0.104 0.000 1.210 116 N HN 0.276 nan 8.380 nan 0.000 0.547 117 S N -0.815 114.794 115.700 -0.152 0.000 2.370 117 S HA -0.095 4.372 4.470 -0.005 0.000 0.226 117 S C 1.430 175.883 174.600 -0.246 0.000 1.033 117 S CA 1.174 59.209 58.200 -0.274 0.000 1.011 117 S CB -0.787 62.119 63.200 -0.491 0.000 0.852 117 S HN 0.527 nan 8.310 nan 0.000 0.457 118 F N 1.705 121.656 119.950 0.002 0.000 2.146 118 F HA -0.034 4.488 4.527 -0.007 0.000 0.298 118 F C 2.540 178.341 175.800 0.003 0.000 1.096 118 F CA 0.911 58.912 58.000 0.001 0.000 1.275 118 F CB -0.501 38.499 39.000 0.001 0.000 1.008 118 F HN 0.185 nan 8.300 nan 0.000 0.480 119 E N 0.570 120.882 120.200 0.187 0.000 2.072 119 E HA -0.163 4.184 4.350 -0.005 0.000 0.191 119 E C 2.239 178.875 176.600 0.060 0.000 0.985 119 E CA 1.299 57.763 56.400 0.108 0.000 0.801 119 E CB -0.230 29.523 29.700 0.088 0.000 0.750 119 E HN 0.424 nan 8.360 nan 0.000 0.452 120 I N 0.754 121.344 120.570 0.034 0.000 2.286 120 I HA -0.241 3.926 4.170 -0.005 0.000 0.245 120 I C 2.569 178.692 176.117 0.011 0.000 1.104 120 I CA 0.794 62.100 61.300 0.011 0.000 1.397 120 I CB -0.037 37.958 38.000 -0.009 0.000 1.072 120 I HN 0.072 nan 8.210 nan 0.000 0.417 121 Q N 1.269 121.073 119.800 0.007 0.000 2.124 121 Q HA -0.214 4.123 4.340 -0.005 0.000 0.202 121 Q C 2.191 178.210 176.000 0.031 0.000 0.977 121 Q CA 1.640 57.449 55.803 0.010 0.000 0.850 121 Q CB -0.287 28.450 28.738 -0.002 0.000 0.901 121 Q HN 0.292 nan 8.270 nan 0.000 0.429 122 R N -0.728 119.801 120.500 0.049 0.000 2.075 122 R HA -0.115 4.221 4.340 -0.005 0.000 0.232 122 R C 2.134 178.454 176.300 0.034 0.000 1.126 122 R CA 1.255 57.384 56.100 0.049 0.000 0.963 122 R CB -0.360 29.977 30.300 0.062 0.000 0.858 122 R HN 0.377 nan 8.270 nan 0.000 0.435 123 L N 1.250 122.490 121.223 0.029 0.000 2.017 123 L HA -0.203 4.134 4.340 -0.005 0.000 0.208 123 L C 2.469 179.351 176.870 0.019 0.000 1.073 123 L CA 1.962 56.813 54.840 0.019 0.000 0.745 123 L CB -0.641 41.425 42.059 0.011 0.000 0.894 123 L HN 0.299 nan 8.230 nan 0.000 0.432 124 Q N -0.601 119.212 119.800 0.022 0.000 2.061 124 Q HA -0.227 4.110 4.340 -0.005 0.000 0.204 124 Q C 2.217 178.237 176.000 0.033 0.000 0.984 124 Q CA 2.389 58.210 55.803 0.029 0.000 0.846 124 Q CB -0.248 28.505 28.738 0.026 0.000 0.902 124 Q HN 0.656 nan 8.270 nan 0.000 0.421 125 L N 0.177 121.417 121.223 0.029 0.000 2.056 125 L HA -0.157 4.180 4.340 -0.005 0.000 0.207 125 L C 2.370 179.257 176.870 0.028 0.000 1.078 125 L CA 1.280 56.139 54.840 0.030 0.000 0.749 125 L CB -0.425 41.651 42.059 0.029 0.000 0.901 125 L HN 0.270 nan 8.230 nan 0.000 0.433 126 E N 0.306 120.521 120.200 0.024 0.000 2.031 126 E HA -0.217 4.130 4.350 -0.005 0.000 0.193 126 E C 2.287 178.896 176.600 0.015 0.000 0.994 126 E CA 1.163 57.575 56.400 0.019 0.000 0.800 126 E CB 0.006 29.716 29.700 0.017 0.000 0.752 126 E HN 0.326 nan 8.360 nan 0.000 0.447 127 I N 0.871 121.449 120.570 0.013 0.000 2.179 127 I HA -0.167 4.000 4.170 -0.005 0.000 0.242 127 I C 2.574 178.704 176.117 0.021 0.000 1.088 127 I CA 1.556 62.860 61.300 0.006 0.000 1.357 127 I CB -1.662 36.340 38.000 0.003 0.000 1.051 127 I HN 0.176 nan 8.210 nan 0.000 0.409 128 G N 0.541 109.365 108.800 0.040 0.000 2.462 128 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.220 128 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.220 128 G C 1.610 176.538 174.900 0.047 0.000 1.121 128 G CA 0.854 45.990 45.100 0.059 0.000 0.758 128 G HN 0.524 nan 8.290 nan 0.000 0.559 129 G N -0.173 108.647 108.800 0.033 0.000 2.985 129 G HA2 0.305 4.262 3.960 -0.005 0.000 0.209 129 G HA3 0.305 4.262 3.960 -0.005 0.000 0.209 129 G C 0.588 175.501 174.900 0.022 0.000 1.165 129 G CA -0.476 44.641 45.100 0.028 0.000 0.776 129 G HN 0.370 nan 8.290 nan 0.000 0.541 130 L N 0.830 122.063 121.223 0.017 0.000 2.380 130 L HA 0.286 4.623 4.340 -0.005 0.000 0.273 130 L C 1.090 177.970 176.870 0.017 0.000 1.138 130 L CA -0.853 53.993 54.840 0.010 0.000 0.832 130 L CB 0.879 42.935 42.059 -0.005 0.000 1.124 130 L HN 0.108 nan 8.230 nan 0.000 0.454 131 R N 2.263 122.772 120.500 0.016 0.000 2.502 131 R HA 0.199 4.536 4.340 -0.005 0.000 0.292 131 R C 0.936 177.252 176.300 0.026 0.000 0.998 131 R CA 1.076 57.188 56.100 0.020 0.000 1.056 131 R CB 0.121 30.432 30.300 0.018 0.000 0.939 131 R HN 0.902 nan 8.270 nan 0.000 0.411 132 G N 2.445 111.264 108.800 0.032 0.000 2.232 132 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.226 132 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.226 132 G C -0.208 174.732 174.900 0.067 0.000 0.996 132 G CA -0.036 45.093 45.100 0.049 0.000 0.626 132 G HN 0.560 nan 8.290 nan 0.000 0.509 133 V N 2.667 122.612 119.914 0.051 0.000 2.432 133 V HA 0.363 4.480 4.120 -0.005 0.000 0.271 133 V C 1.341 177.452 176.094 0.029 0.000 1.046 133 V CA 0.034 62.366 62.300 0.052 0.000 0.945 133 V CB 1.545 33.390 31.823 0.036 0.000 0.992 133 V HN 0.233 nan 8.190 nan 0.000 0.471 134 K N 4.516 124.902 120.400 -0.024 0.000 2.211 134 K HA 0.196 4.513 4.320 -0.005 0.000 0.201 134 K C 0.084 176.734 176.600 0.085 0.000 1.052 134 K CA 0.908 57.181 56.287 -0.023 0.000 0.973 134 K CB 0.172 32.602 32.500 -0.117 0.000 0.766 134 K HN 0.694 nan 8.250 nan 0.000 0.466 135 F N -2.219 117.757 119.950 0.043 0.000 2.770 135 F HA 0.603 5.127 4.527 -0.006 0.000 0.313 135 F C -2.189 173.635 175.800 0.041 0.000 1.154 135 F CA -2.118 55.902 58.000 0.033 0.000 0.923 135 F CB 0.811 39.824 39.000 0.022 0.000 1.301 135 F HN -0.189 nan 8.300 nan 0.000 0.449 136 A N 2.226 125.332 122.820 0.476 0.000 2.499 136 A HA 0.710 5.026 4.320 -0.005 0.000 0.280 136 A C -1.462 176.265 177.584 0.239 0.000 1.135 136 A CA -0.801 51.423 52.037 0.311 0.000 0.744 136 A CB 0.848 19.936 19.000 0.147 0.000 1.213 136 A HN 0.693 nan 8.150 nan 0.000 0.434 137 K N 1.613 122.159 120.400 0.244 0.000 2.244 137 K HA 0.592 4.909 4.320 -0.005 0.000 0.260 137 K C -1.255 175.378 176.600 0.055 0.000 0.951 137 K CA -0.761 55.564 56.287 0.064 0.000 0.826 137 K CB 2.491 34.943 32.500 -0.082 0.000 1.108 137 K HN 0.499 nan 8.250 nan 0.000 0.433 138 L N 1.869 123.102 121.223 0.017 0.000 2.309 138 L HA 0.369 4.706 4.340 -0.005 0.000 0.282 138 L C -0.764 176.104 176.870 -0.003 0.000 1.036 138 L CA 0.295 55.142 54.840 0.011 0.000 0.806 138 L CB 1.818 43.879 42.059 0.003 0.000 1.220 138 L HN 0.543 nan 8.230 nan 0.000 0.429 139 T N 4.573 119.127 114.554 0.000 0.000 2.786 139 T HA 0.390 4.737 4.350 -0.005 0.000 0.283 139 T C -0.512 174.181 174.700 -0.011 0.000 0.992 139 T CA -0.525 61.571 62.100 -0.007 0.000 0.954 139 T CB 0.828 69.695 68.868 -0.002 0.000 0.934 139 T HN 0.421 nan 8.240 nan 0.000 0.440 140 K N 2.024 122.414 120.400 -0.017 0.000 2.235 140 K HA 0.678 4.995 4.320 -0.005 0.000 0.266 140 K C -0.415 176.174 176.600 -0.019 0.000 0.980 140 K CA -0.580 55.694 56.287 -0.021 0.000 0.849 140 K CB 1.046 33.528 32.500 -0.030 0.000 1.098 140 K HN 0.629 nan 8.250 nan 0.000 0.445 141 A N 2.969 125.779 122.820 -0.016 0.000 3.056 141 A HA 0.493 4.810 4.320 -0.005 0.000 0.328 141 A C 0.165 177.740 177.584 -0.014 0.000 1.233 141 A CA -0.364 51.665 52.037 -0.014 0.000 0.965 141 A CB -0.201 18.793 19.000 -0.010 0.000 1.123 141 A HN 0.844 nan 8.150 nan 0.000 0.502 142 S N 0.000 115.689 115.700 -0.018 0.000 2.498 142 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 142 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 142 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 142 S HN 0.000 nan 8.310 nan 0.000 0.517