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 1nxj_1_B DATA FIRST_RESID 3 DATA SEQUENCE ISFRPTADLV DDIGPDVRSC DLQFRQFGGR SQFAGPISTV RCFQDNALLK DATA SEQUENCE SVLSQPSAGG VLVIDGAGSL HTALVGDVIA ELARSTGWTG LIVHGAVRDA DATA SEQUENCE AALRGIDIGI KALGTNPRKS TKTGAGERDV EITLGGVTFV PGDIAYSDDD DATA SEQUENCE GIIVV 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.141 176.117 0.039 0.000 1.063 3 I CA 0.000 61.301 61.300 0.002 0.000 1.566 3 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 4 S N 5.184 120.933 115.700 0.081 0.000 2.537 4 S HA 0.612 5.082 4.470 -0.000 0.000 0.275 4 S C -0.364 174.357 174.600 0.202 0.000 1.272 4 S CA -0.485 57.791 58.200 0.127 0.000 1.050 4 S CB 1.628 64.888 63.200 0.100 0.000 0.961 4 S HN 0.374 nan 8.310 nan 0.000 0.496 5 F N 2.945 122.959 119.950 0.107 0.000 2.506 5 F HA 0.463 4.990 4.527 -0.000 0.000 0.351 5 F C 0.606 176.515 175.800 0.181 0.000 1.136 5 F CA -0.102 57.998 58.000 0.167 0.000 1.298 5 F CB 0.529 39.593 39.000 0.106 0.000 1.145 5 F HN 0.657 nan 8.300 nan 0.000 0.593 6 R N 5.109 124.945 120.500 -1.106 0.000 2.564 6 R HA 0.311 4.651 4.340 -0.000 0.000 0.284 6 R C -2.755 172.750 176.300 -1.325 0.000 1.031 6 R CA -2.024 53.519 56.100 -0.929 0.000 0.904 6 R CB 1.845 31.866 30.300 -0.466 0.000 1.199 6 R HN 0.385 nan 8.270 nan 0.000 0.443 7 P HA -0.103 nan 4.420 nan 0.000 0.263 7 P C 0.898 178.046 177.300 -0.253 0.000 1.175 7 P CA 0.443 63.372 63.100 -0.285 0.000 0.761 7 P CB 0.655 32.320 31.700 -0.059 0.000 0.794 8 T N 0.507 115.006 114.554 -0.091 0.000 2.803 8 T HA -0.222 4.127 4.350 -0.000 0.000 0.269 8 T C 1.702 176.341 174.700 -0.101 0.000 1.052 8 T CA 1.292 63.334 62.100 -0.096 0.000 1.136 8 T CB -0.878 67.990 68.868 -0.001 0.000 0.864 8 T HN 0.340 nan 8.240 nan 0.000 0.467 9 A N 2.248 125.029 122.820 -0.065 0.000 1.898 9 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 9 A C 2.157 179.689 177.584 -0.088 0.000 1.181 9 A CA 1.670 53.673 52.037 -0.057 0.000 0.620 9 A CB -0.745 18.238 19.000 -0.029 0.000 0.819 9 A HN 0.473 nan 8.150 nan 0.000 0.442 10 D N 0.158 120.488 120.400 -0.117 0.000 2.117 10 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 10 D C 1.914 178.114 176.300 -0.166 0.000 0.987 10 D CA 0.967 54.888 54.000 -0.132 0.000 0.829 10 D CB -0.382 40.326 40.800 -0.153 0.000 0.961 10 D HN 0.447 nan 8.370 nan 0.000 0.460 11 L N 0.243 121.326 121.223 -0.233 0.000 2.046 11 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 11 L C 2.516 179.281 176.870 -0.176 0.000 1.077 11 L CA 0.637 55.315 54.840 -0.271 0.000 0.747 11 L CB -0.394 41.419 42.059 -0.410 0.000 0.896 11 L HN -0.049 nan 8.230 nan 0.000 0.432 12 V N -0.193 119.640 119.914 -0.136 0.000 2.332 12 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 12 V C 2.127 178.174 176.094 -0.079 0.000 1.055 12 V CA 1.902 64.147 62.300 -0.092 0.000 1.038 12 V CB -0.557 31.226 31.823 -0.066 0.000 0.651 12 V HN 0.445 nan 8.190 nan 0.000 0.450 13 D N 0.108 120.460 120.400 -0.080 0.000 2.104 13 D HA -0.159 4.480 4.640 -0.000 0.000 0.194 13 D C 1.923 178.183 176.300 -0.067 0.000 0.994 13 D CA 1.569 55.530 54.000 -0.065 0.000 0.830 13 D CB -0.319 40.444 40.800 -0.062 0.000 0.959 13 D HN 0.441 nan 8.370 nan 0.000 0.452 14 D N -0.043 120.306 120.400 -0.085 0.000 2.137 14 D HA -0.008 4.632 4.640 -0.000 0.000 0.202 14 D C 2.355 178.611 176.300 -0.072 0.000 0.970 14 D CA 0.296 54.248 54.000 -0.079 0.000 0.837 14 D CB -0.167 40.575 40.800 -0.096 0.000 0.981 14 D HN 0.266 nan 8.370 nan 0.000 0.475 15 I N 0.394 120.914 120.570 -0.084 0.000 2.252 15 I HA 0.013 4.183 4.170 -0.000 0.000 0.245 15 I C 1.482 177.567 176.117 -0.053 0.000 1.102 15 I CA 0.939 62.197 61.300 -0.071 0.000 1.385 15 I CB -0.382 37.568 38.000 -0.083 0.000 1.064 15 I HN 0.099 nan 8.210 nan 0.000 0.414 16 G N 0.101 108.870 108.800 -0.052 0.000 2.566 16 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.599 16 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.599 16 G C -2.223 172.655 174.900 -0.036 0.000 1.292 16 G CA -0.462 44.614 45.100 -0.040 0.000 0.922 16 G HN -0.038 nan 8.290 nan 0.000 0.514 17 P HA -0.001 nan 4.420 nan 0.000 0.217 17 P C 0.834 178.120 177.300 -0.025 0.000 1.148 17 P CA 1.712 64.798 63.100 -0.024 0.000 0.834 17 P CB 0.060 31.748 31.700 -0.020 0.000 0.783 18 D N -0.977 119.407 120.400 -0.027 0.000 2.370 18 D HA 0.042 4.682 4.640 -0.000 0.000 0.230 18 D C 0.323 176.603 176.300 -0.034 0.000 1.143 18 D CA -0.061 53.923 54.000 -0.027 0.000 0.834 18 D CB -0.057 40.729 40.800 -0.024 0.000 0.944 18 D HN 0.038 nan 8.370 nan 0.000 0.504 19 V N 1.196 121.087 119.914 -0.039 0.000 2.763 19 V HA -0.039 4.081 4.120 -0.000 0.000 0.306 19 V C 0.292 176.358 176.094 -0.047 0.000 1.059 19 V CA -0.079 62.193 62.300 -0.048 0.000 1.138 19 V CB 0.439 32.229 31.823 -0.054 0.000 0.940 19 V HN 0.043 nan 8.190 nan 0.000 0.489 20 R N 4.754 125.220 120.500 -0.057 0.000 2.593 20 R HA 0.332 4.672 4.340 -0.000 0.000 0.282 20 R C -0.218 176.039 176.300 -0.072 0.000 1.300 20 R CA 0.157 56.214 56.100 -0.073 0.000 1.221 20 R CB 0.698 30.939 30.300 -0.098 0.000 1.157 20 R HN 0.665 nan 8.270 nan 0.000 0.555 21 S N 2.049 117.722 115.700 -0.045 0.000 2.437 21 S HA 0.163 4.633 4.470 -0.000 0.000 0.305 21 S C -0.104 174.500 174.600 0.008 0.000 1.109 21 S CA -0.761 57.429 58.200 -0.016 0.000 1.099 21 S CB 0.872 64.068 63.200 -0.005 0.000 1.004 21 S HN 0.701 nan 8.310 nan 0.000 0.475 22 C N 4.890 124.220 119.300 0.050 0.000 2.627 22 C HA 0.307 4.767 4.460 -0.000 0.000 0.404 22 C C 1.189 176.254 174.990 0.126 0.000 1.340 22 C CA -0.258 58.833 59.018 0.122 0.000 1.758 22 C CB -1.066 26.843 27.740 0.282 0.000 2.501 22 C HN 0.955 nan 8.230 nan 0.000 0.588 23 D N 2.756 123.211 120.400 0.092 0.000 2.323 23 D HA 0.045 4.685 4.640 -0.000 0.000 0.209 23 D C 0.520 176.855 176.300 0.058 0.000 0.973 23 D CA 0.382 54.421 54.000 0.064 0.000 0.874 23 D CB -0.127 40.694 40.800 0.036 0.000 0.930 23 D HN 0.512 nan 8.370 nan 0.000 0.521 24 L N 2.188 123.451 121.223 0.067 0.000 2.513 24 L HA 0.020 4.360 4.340 -0.000 0.000 0.272 24 L C -0.024 176.810 176.870 -0.061 0.000 1.187 24 L CA 0.139 54.947 54.840 -0.053 0.000 0.895 24 L CB 0.423 42.388 42.059 -0.157 0.000 1.147 24 L HN -0.117 nan 8.230 nan 0.000 0.483 25 Q N 5.701 125.432 119.800 -0.114 0.000 2.323 25 Q HA 0.261 4.600 4.340 -0.000 0.000 0.257 25 Q C -0.957 174.974 176.000 -0.116 0.000 1.022 25 Q CA 0.266 56.047 55.803 -0.037 0.000 0.919 25 Q CB 0.561 29.289 28.738 -0.017 0.000 1.220 25 Q HN 0.459 nan 8.270 nan 0.000 0.427 26 F N 0.916 120.915 119.950 0.082 0.000 2.483 26 F HA 0.464 4.991 4.527 -0.000 0.000 0.329 26 F C 0.933 176.765 175.800 0.054 0.000 1.064 26 F CA -0.819 57.241 58.000 0.101 0.000 0.986 26 F CB 1.420 40.497 39.000 0.128 0.000 1.218 26 F HN 0.189 nan 8.300 nan 0.000 0.484 27 R N 1.101 121.762 120.500 0.268 0.000 2.540 27 R HA 0.347 4.687 4.340 -0.000 0.000 0.287 27 R C -0.758 175.468 176.300 -0.123 0.000 0.980 27 R CA -0.974 55.108 56.100 -0.030 0.000 0.966 27 R CB 1.198 31.375 30.300 -0.205 0.000 1.106 27 R HN 0.526 nan 8.270 nan 0.000 0.480 28 Q N 1.855 121.499 119.800 -0.260 0.000 2.243 28 Q HA 0.198 4.538 4.340 -0.000 0.000 0.252 28 Q C -0.251 175.494 176.000 -0.425 0.000 0.909 28 Q CA 0.164 55.867 55.803 -0.166 0.000 0.922 28 Q CB 1.235 29.932 28.738 -0.068 0.000 1.215 28 Q HN 0.616 nan 8.270 nan 0.000 0.427 29 F N -0.741 119.240 119.950 0.052 0.000 2.819 29 F HA 0.223 4.750 4.527 -0.000 0.000 0.325 29 F C 1.269 177.076 175.800 0.012 0.000 1.041 29 F CA -0.185 57.832 58.000 0.028 0.000 1.184 29 F CB 0.598 39.610 39.000 0.020 0.000 1.019 29 F HN 0.596 nan 8.300 nan 0.000 0.590 30 G N -0.332 108.573 108.800 0.174 0.000 2.588 30 G HA2 0.380 4.340 3.960 -0.000 0.000 0.281 30 G HA3 0.380 4.340 3.960 -0.000 0.000 0.281 30 G C 1.191 176.126 174.900 0.057 0.000 1.236 30 G CA 0.018 45.174 45.100 0.093 0.000 0.969 30 G HN 0.246 nan 8.290 nan 0.000 0.504 31 G N -1.119 107.701 108.800 0.034 0.000 2.484 31 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.218 31 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.218 31 G C 0.909 175.819 174.900 0.016 0.000 1.130 31 G CA 0.024 45.136 45.100 0.021 0.000 0.784 31 G HN 0.467 nan 8.290 nan 0.000 0.543 32 R N 0.245 120.761 120.500 0.026 0.000 2.393 32 R HA 0.349 4.689 4.340 -0.000 0.000 0.310 32 R C 0.912 177.245 176.300 0.055 0.000 0.968 32 R CA 0.190 56.305 56.100 0.026 0.000 0.867 32 R CB 1.650 31.973 30.300 0.037 0.000 1.124 32 R HN 0.207 nan 8.270 nan 0.000 0.450 33 S N 1.823 117.521 115.700 -0.002 0.000 2.503 33 S HA 0.019 4.488 4.470 -0.000 0.000 0.217 33 S C 0.346 174.891 174.600 -0.091 0.000 0.999 33 S CA -0.076 58.117 58.200 -0.012 0.000 0.914 33 S CB 0.354 63.533 63.200 -0.035 0.000 0.782 33 S HN 0.582 nan 8.310 nan 0.000 0.520 34 Q N 0.611 120.282 119.800 -0.214 0.000 2.337 34 Q HA 0.698 5.038 4.340 -0.000 0.000 0.270 34 Q C -1.345 174.412 176.000 -0.405 0.000 1.043 34 Q CA -0.912 54.522 55.803 -0.614 0.000 0.794 34 Q CB 2.163 30.131 28.738 -1.283 0.000 1.281 34 Q HN 0.546 nan 8.270 nan 0.000 0.446 35 F N -0.576 119.195 119.950 -0.299 0.000 2.693 35 F HA 0.928 5.455 4.527 -0.000 0.000 0.309 35 F C -1.896 173.996 175.800 0.152 0.000 1.129 35 F CA -1.185 56.780 58.000 -0.059 0.000 0.948 35 F CB 1.054 40.031 39.000 -0.038 0.000 1.315 35 F HN 0.567 nan 8.300 nan 0.000 0.447 36 A N 1.029 124.061 122.820 0.353 0.000 2.566 36 A HA 0.932 5.252 4.320 -0.000 0.000 0.297 36 A C -0.697 176.888 177.584 0.003 0.000 1.059 36 A CA -0.127 51.932 52.037 0.037 0.000 0.691 36 A CB 1.195 20.032 19.000 -0.272 0.000 1.282 36 A HN 2.408 nan 8.150 nan 0.000 0.401 37 G N 0.878 109.639 108.800 -0.066 0.000 2.356 37 G HA2 0.673 4.633 3.960 -0.000 0.000 0.294 37 G HA3 0.673 4.633 3.960 -0.000 0.000 0.294 37 G C -3.522 171.367 174.900 -0.019 0.000 1.423 37 G CA -0.582 44.493 45.100 -0.041 0.000 0.806 37 G HN 0.634 nan 8.290 nan 0.000 0.527 38 P HA 0.282 nan 4.420 nan 0.000 0.268 38 P C -0.096 177.243 177.300 0.065 0.000 1.204 38 P CA 0.114 63.217 63.100 0.006 0.000 0.768 38 P CB 1.036 32.717 31.700 -0.032 0.000 0.842 39 I N 2.119 122.754 120.570 0.108 0.000 2.474 39 I HA 0.134 4.304 4.170 -0.000 0.000 0.287 39 I C 0.919 177.136 176.117 0.168 0.000 1.048 39 I CA 0.398 61.798 61.300 0.168 0.000 1.383 39 I CB 0.588 38.712 38.000 0.207 0.000 1.412 39 I HN 0.301 nan 8.210 nan 0.000 0.531 40 S N 2.955 118.786 115.700 0.218 0.000 2.568 40 S HA 0.699 5.169 4.470 -0.000 0.000 0.293 40 S C -0.339 174.348 174.600 0.145 0.000 1.089 40 S CA -0.699 57.630 58.200 0.215 0.000 0.945 40 S CB 2.162 65.592 63.200 0.383 0.000 1.077 40 S HN 0.757 nan 8.310 nan 0.000 0.485 41 T N -1.250 113.365 114.554 0.102 0.000 2.906 41 T HA 0.859 5.209 4.350 -0.000 0.000 0.295 41 T C -1.193 173.525 174.700 0.030 0.000 1.075 41 T CA -0.726 61.407 62.100 0.055 0.000 1.005 41 T CB 1.364 70.278 68.868 0.076 0.000 1.136 41 T HN 0.367 nan 8.240 nan 0.000 0.498 42 V N 1.217 121.134 119.914 0.006 0.000 2.711 42 V HA 0.617 4.737 4.120 -0.000 0.000 0.304 42 V C -0.559 175.545 176.094 0.017 0.000 1.097 42 V CA -0.939 61.362 62.300 0.001 0.000 0.906 42 V CB 2.099 33.900 31.823 -0.037 0.000 1.015 42 V HN 1.065 nan 8.190 nan 0.000 0.427 43 R N 3.696 124.217 120.500 0.035 0.000 2.445 43 R HA 0.861 5.200 4.340 -0.000 0.000 0.308 43 R C -0.580 175.756 176.300 0.059 0.000 0.961 43 R CA -0.071 56.063 56.100 0.058 0.000 0.862 43 R CB 1.441 31.780 30.300 0.065 0.000 1.144 43 R HN 1.025 nan 8.270 nan 0.000 0.447 44 C N 1.205 120.555 119.300 0.082 0.000 3.293 44 C HA 0.717 5.177 4.460 -0.000 0.000 0.362 44 C C -1.578 173.525 174.990 0.189 0.000 1.539 44 C CA -1.236 57.841 59.018 0.098 0.000 1.201 44 C CB 1.285 29.049 27.740 0.041 0.000 1.770 44 C HN 0.819 nan 8.230 nan 0.000 0.440 45 F N 1.913 121.857 119.950 -0.010 0.000 2.831 45 F HA 0.490 5.017 4.527 -0.000 0.000 0.346 45 F C 0.501 176.295 175.800 -0.010 0.000 1.224 45 F CA -0.055 57.938 58.000 -0.012 0.000 1.048 45 F CB 1.011 40.005 39.000 -0.010 0.000 1.339 45 F HN 0.951 nan 8.300 nan 0.000 0.514 46 Q N 2.715 122.192 119.800 -0.538 0.000 2.457 46 Q HA -0.261 4.079 4.340 -0.000 0.000 0.283 46 Q C -1.004 174.887 176.000 -0.181 0.000 1.234 46 Q CA 1.588 57.138 55.803 -0.422 0.000 0.877 46 Q CB -0.959 27.419 28.738 -0.600 0.000 1.250 46 Q HN 0.692 nan 8.270 nan 0.000 0.481 47 D N -0.293 120.039 120.400 -0.112 0.000 2.990 47 D HA 0.184 4.824 4.640 -0.000 0.000 0.227 47 D C -0.425 175.838 176.300 -0.060 0.000 1.249 47 D CA -0.448 53.517 54.000 -0.059 0.000 0.891 47 D CB 0.872 41.665 40.800 -0.011 0.000 1.647 47 D HN 0.191 nan 8.370 nan 0.000 0.530 48 N N 2.125 120.786 118.700 -0.066 0.000 2.238 48 N HA 0.175 4.915 4.740 -0.000 0.000 0.235 48 N C 0.840 176.310 175.510 -0.067 0.000 1.209 48 N CA -0.133 52.872 53.050 -0.074 0.000 0.879 48 N CB 0.654 39.085 38.487 -0.094 0.000 1.136 48 N HN 0.246 nan 8.380 nan 0.000 0.517 49 A N 0.736 123.527 122.820 -0.048 0.000 1.873 49 A HA -0.028 4.291 4.320 -0.000 0.000 0.215 49 A C 1.969 179.528 177.584 -0.043 0.000 1.186 49 A CA 1.116 53.128 52.037 -0.042 0.000 0.616 49 A CB -0.612 18.372 19.000 -0.027 0.000 0.823 49 A HN 0.266 nan 8.150 nan 0.000 0.442 50 L N 0.248 121.449 121.223 -0.036 0.000 2.017 50 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 50 L C 2.331 179.166 176.870 -0.058 0.000 1.073 50 L CA 2.407 57.227 54.840 -0.033 0.000 0.745 50 L CB -0.829 41.220 42.059 -0.018 0.000 0.894 50 L HN 0.502 nan 8.230 nan 0.000 0.432 51 L N -1.539 119.635 121.223 -0.081 0.000 2.141 51 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 51 L C 2.377 179.147 176.870 -0.166 0.000 1.094 51 L CA 2.043 56.803 54.840 -0.133 0.000 0.763 51 L CB -1.376 40.597 42.059 -0.143 0.000 0.908 51 L HN 0.259 nan 8.230 nan 0.000 0.437 52 K N 0.664 120.989 120.400 -0.125 0.000 2.097 52 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 52 K C 2.280 178.822 176.600 -0.097 0.000 1.050 52 K CA 1.409 57.623 56.287 -0.122 0.000 0.938 52 K CB -0.144 32.302 32.500 -0.089 0.000 0.718 52 K HN 0.664 nan 8.250 nan 0.000 0.442 53 S N -0.126 115.535 115.700 -0.066 0.000 2.383 53 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 53 S C 2.003 176.590 174.600 -0.021 0.000 1.026 53 S CA 1.195 59.376 58.200 -0.032 0.000 0.981 53 S CB -0.451 62.739 63.200 -0.017 0.000 0.818 53 S HN 0.106 nan 8.310 nan 0.000 0.472 54 V N 2.162 122.045 119.914 -0.052 0.000 2.307 54 V HA -0.032 4.088 4.120 -0.000 0.000 0.245 54 V C 2.464 178.528 176.094 -0.051 0.000 1.045 54 V CA 1.612 63.898 62.300 -0.023 0.000 1.024 54 V CB -0.809 30.966 31.823 -0.081 0.000 0.651 54 V HN 0.478 nan 8.190 nan 0.000 0.449 55 L N -0.163 120.886 121.223 -0.290 0.000 2.465 55 L HA -0.048 4.292 4.340 -0.000 0.000 0.224 55 L C 2.230 179.066 176.870 -0.056 0.000 1.145 55 L CA 0.721 55.276 54.840 -0.475 0.000 0.834 55 L CB -0.394 41.305 42.059 -0.601 0.000 0.944 55 L HN 0.266 nan 8.230 nan 0.000 0.451 56 S N -1.265 114.440 115.700 0.007 0.000 2.562 56 S HA 0.028 4.498 4.470 -0.000 0.000 0.221 56 S C 0.788 175.461 174.600 0.122 0.000 0.975 56 S CA 0.292 58.523 58.200 0.052 0.000 0.918 56 S CB 0.001 63.211 63.200 0.016 0.000 0.772 56 S HN 0.310 nan 8.310 nan 0.000 0.531 57 Q N 1.473 121.395 119.800 0.204 0.000 2.230 57 Q HA 0.389 4.729 4.340 -0.000 0.000 0.248 57 Q C -2.681 173.456 176.000 0.227 0.000 0.915 57 Q CA -2.708 53.212 55.803 0.194 0.000 0.900 57 Q CB 0.006 28.856 28.738 0.186 0.000 1.229 57 Q HN 0.060 nan 8.270 nan 0.000 0.439 58 P HA 0.012 nan 4.420 nan 0.000 0.266 58 P C -0.702 176.490 177.300 -0.178 0.000 1.195 58 P CA 0.313 63.403 63.100 -0.017 0.000 0.768 58 P CB 0.657 32.340 31.700 -0.028 0.000 0.838 59 S N 1.836 117.314 115.700 -0.371 0.000 2.548 59 S HA 0.639 5.109 4.470 -0.000 0.000 0.276 59 S C -0.731 173.596 174.600 -0.456 0.000 1.129 59 S CA -0.700 57.081 58.200 -0.699 0.000 0.931 59 S CB 0.834 62.938 63.200 -1.825 0.000 1.068 59 S HN 0.348 nan 8.310 nan 0.000 0.480 60 A N 2.931 125.535 122.820 -0.361 0.000 3.091 60 A HA 0.563 4.883 4.320 -0.000 0.000 0.264 60 A C 1.304 178.759 177.584 -0.215 0.000 1.673 60 A CA 0.044 51.948 52.037 -0.222 0.000 1.362 60 A CB -1.615 17.291 19.000 -0.156 0.000 1.137 60 A HN 2.166 nan 8.150 nan 0.000 0.617 61 G N 0.737 109.401 108.800 -0.227 0.000 2.273 61 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.280 61 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.280 61 G C 0.674 175.481 174.900 -0.154 0.000 1.047 61 G CA 0.370 45.383 45.100 -0.145 0.000 0.869 61 G HN 1.491 nan 8.290 nan 0.000 0.502 62 G N -1.773 106.827 108.800 -0.333 0.000 2.634 62 G HA2 0.599 4.559 3.960 -0.000 0.000 0.255 62 G HA3 0.599 4.559 3.960 -0.000 0.000 0.255 62 G C -0.159 174.822 174.900 0.136 0.000 1.205 62 G CA 0.042 44.996 45.100 -0.243 0.000 0.884 62 G HN 1.000 nan 8.290 nan 0.000 0.549 63 V N 0.964 121.024 119.914 0.244 0.000 2.444 63 V HA 0.344 4.464 4.120 -0.000 0.000 0.294 63 V C -0.521 175.763 176.094 0.316 0.000 1.022 63 V CA -0.666 61.791 62.300 0.261 0.000 0.850 63 V CB 1.409 33.380 31.823 0.246 0.000 0.992 63 V HN 0.620 nan 8.190 nan 0.000 0.426 64 L N 6.835 128.160 121.223 0.169 0.000 2.272 64 L HA 0.631 4.971 4.340 -0.000 0.000 0.289 64 L C -0.393 176.430 176.870 -0.079 0.000 1.032 64 L CA 0.125 54.962 54.840 -0.005 0.000 0.810 64 L CB 1.616 43.456 42.059 -0.366 0.000 1.205 64 L HN 0.444 nan 8.230 nan 0.000 0.422 65 V N 7.172 127.045 119.914 -0.069 0.000 2.350 65 V HA 0.400 4.520 4.120 -0.000 0.000 0.276 65 V C 0.172 176.191 176.094 -0.125 0.000 1.028 65 V CA -0.301 61.893 62.300 -0.178 0.000 0.860 65 V CB 1.117 32.757 31.823 -0.306 0.000 0.990 65 V HN 0.578 nan 8.190 nan 0.000 0.453 66 I N 4.054 124.557 120.570 -0.110 0.000 2.354 66 I HA 0.328 4.498 4.170 -0.000 0.000 0.286 66 I C -0.370 175.765 176.117 0.031 0.000 1.007 66 I CA -0.344 60.927 61.300 -0.049 0.000 1.167 66 I CB 1.531 39.490 38.000 -0.068 0.000 1.320 66 I HN 0.501 nan 8.210 nan 0.000 0.458 67 D N 5.617 126.056 120.400 0.066 0.000 2.456 67 D HA 0.260 4.900 4.640 -0.000 0.000 0.219 67 D C 0.838 177.233 176.300 0.158 0.000 1.126 67 D CA -0.285 53.820 54.000 0.175 0.000 0.890 67 D CB 1.237 42.135 40.800 0.162 0.000 1.025 67 D HN 0.671 nan 8.370 nan 0.000 0.511 68 G N 2.508 111.380 108.800 0.121 0.000 3.609 68 G HA2 0.405 4.365 3.960 -0.000 0.000 0.280 68 G HA3 0.405 4.365 3.960 -0.000 0.000 0.280 68 G C 0.946 175.889 174.900 0.072 0.000 1.155 68 G CA 0.029 45.164 45.100 0.059 0.000 0.876 68 G HN 0.899 nan 8.290 nan 0.000 0.535 69 A N -1.020 121.866 122.820 0.110 0.000 2.861 69 A HA 0.103 4.423 4.320 -0.000 0.000 0.261 69 A C 2.128 179.567 177.584 -0.242 0.000 1.351 69 A CA 1.711 53.799 52.037 0.085 0.000 0.904 69 A CB -1.553 17.603 19.000 0.260 0.000 1.076 69 A HN 2.334 nan 8.150 nan 0.000 0.729 70 G N -1.742 106.575 108.800 -0.806 0.000 2.166 70 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.260 70 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.260 70 G C 0.578 175.336 174.900 -0.238 0.000 0.986 70 G CA 1.422 46.072 45.100 -0.750 0.000 0.683 70 G HN 2.387 nan 8.290 nan 0.000 0.527 71 S N -0.746 114.873 115.700 -0.135 0.000 2.549 71 S HA 0.411 4.880 4.470 -0.000 0.000 0.286 71 S C 1.378 175.931 174.600 -0.079 0.000 1.314 71 S CA 0.036 58.194 58.200 -0.069 0.000 1.062 71 S CB 0.364 63.466 63.200 -0.164 0.000 0.865 71 S HN 0.512 nan 8.310 nan 0.000 0.498 72 L N 4.108 125.316 121.223 -0.024 0.000 2.910 72 L HA 0.240 4.580 4.340 -0.000 0.000 0.252 72 L C 1.415 178.284 176.870 -0.001 0.000 1.195 72 L CA -0.102 54.725 54.840 -0.021 0.000 1.003 72 L CB -0.265 41.794 42.059 0.000 0.000 1.328 72 L HN 0.798 nan 8.230 nan 0.000 0.540 73 H N 0.565 119.569 119.070 -0.110 0.000 2.415 73 H HA 0.030 4.585 4.556 -0.000 0.000 0.297 73 H C 0.905 176.158 175.328 -0.124 0.000 1.048 73 H CA 1.319 57.304 56.048 -0.106 0.000 1.365 73 H CB 0.504 30.197 29.762 -0.115 0.000 1.421 73 H HN 0.298 nan 8.280 nan 0.000 0.533 74 T N -2.357 112.110 114.554 -0.145 0.000 2.896 74 T HA 0.715 5.065 4.350 -0.000 0.000 0.297 74 T C -0.677 173.925 174.700 -0.164 0.000 1.108 74 T CA -0.606 61.381 62.100 -0.188 0.000 1.004 74 T CB 1.810 70.576 68.868 -0.169 0.000 1.159 74 T HN 0.305 nan 8.240 nan 0.000 0.499 75 A N 2.183 124.908 122.820 -0.158 0.000 2.309 75 A HA 0.612 4.932 4.320 -0.000 0.000 0.290 75 A C 1.131 178.627 177.584 -0.146 0.000 1.206 75 A CA -0.813 51.131 52.037 -0.155 0.000 0.850 75 A CB -0.327 18.583 19.000 -0.151 0.000 1.118 75 A HN 0.925 nan 8.150 nan 0.000 0.523 76 L N 2.660 123.795 121.223 -0.146 0.000 2.270 76 L HA 0.066 4.406 4.340 -0.000 0.000 0.210 76 L C -0.167 176.623 176.870 -0.135 0.000 1.104 76 L CA 0.693 55.453 54.840 -0.133 0.000 0.804 76 L CB 0.010 41.997 42.059 -0.120 0.000 0.937 76 L HN 0.485 nan 8.230 nan 0.000 0.450 77 V N -0.803 119.022 119.914 -0.149 0.000 2.686 77 V HA 0.709 4.829 4.120 -0.000 0.000 0.306 77 V C 0.157 176.159 176.094 -0.153 0.000 1.065 77 V CA -0.589 61.621 62.300 -0.150 0.000 0.894 77 V CB 1.581 33.309 31.823 -0.159 0.000 1.004 77 V HN 0.141 nan 8.190 nan 0.000 0.424 78 G N 1.741 110.464 108.800 -0.127 0.000 3.211 78 G HA2 0.508 4.468 3.960 -0.000 0.000 0.262 78 G HA3 0.508 4.468 3.960 -0.000 0.000 0.262 78 G C 0.289 175.134 174.900 -0.092 0.000 1.352 78 G CA 0.243 45.276 45.100 -0.113 0.000 1.004 78 G HN 0.659 nan 8.290 nan 0.000 0.559 79 D N -0.935 119.422 120.400 -0.072 0.000 2.219 79 D HA -0.119 4.521 4.640 -0.000 0.000 0.205 79 D C 2.225 178.493 176.300 -0.054 0.000 0.970 79 D CA 1.020 54.987 54.000 -0.055 0.000 0.851 79 D CB -0.360 40.416 40.800 -0.039 0.000 0.943 79 D HN 0.088 nan 8.370 nan 0.000 0.488 80 V N 0.981 120.861 119.914 -0.058 0.000 2.244 80 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 80 V C 2.733 178.789 176.094 -0.064 0.000 1.042 80 V CA 1.315 63.583 62.300 -0.054 0.000 1.006 80 V CB -0.410 31.381 31.823 -0.053 0.000 0.641 80 V HN 0.191 nan 8.190 nan 0.000 0.446 81 I N 0.290 120.810 120.570 -0.083 0.000 2.315 81 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 81 I C 2.635 178.684 176.117 -0.114 0.000 1.117 81 I CA 1.293 62.530 61.300 -0.106 0.000 1.404 81 I CB -0.552 37.372 38.000 -0.127 0.000 1.071 81 I HN 0.299 nan 8.210 nan 0.000 0.419 82 A N 0.687 123.446 122.820 -0.101 0.000 1.877 82 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 82 A C 2.223 179.768 177.584 -0.064 0.000 1.186 82 A CA 2.083 54.065 52.037 -0.092 0.000 0.620 82 A CB -0.508 18.447 19.000 -0.076 0.000 0.822 82 A HN 0.408 nan 8.150 nan 0.000 0.443 83 E N -0.176 119.995 120.200 -0.048 0.000 2.106 83 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 83 E C 1.747 178.334 176.600 -0.021 0.000 0.984 83 E CA 1.149 57.532 56.400 -0.028 0.000 0.806 83 E CB -0.457 29.228 29.700 -0.024 0.000 0.750 83 E HN 0.412 nan 8.360 nan 0.000 0.458 84 L N 0.544 121.745 121.223 -0.036 0.000 1.989 84 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 84 L C 2.294 179.161 176.870 -0.005 0.000 1.071 84 L CA 2.596 57.420 54.840 -0.027 0.000 0.749 84 L CB -1.202 40.824 42.059 -0.055 0.000 0.890 84 L HN 0.170 nan 8.230 nan 0.000 0.431 85 A N -0.410 122.377 122.820 -0.054 0.000 1.908 85 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 85 A C 2.564 180.229 177.584 0.134 0.000 1.181 85 A CA 1.942 53.961 52.037 -0.029 0.000 0.627 85 A CB -0.756 18.122 19.000 -0.203 0.000 0.818 85 A HN 0.556 nan 8.150 nan 0.000 0.445 86 R N 0.311 120.841 120.500 0.050 0.000 2.073 86 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 86 R C 2.507 178.844 176.300 0.062 0.000 1.134 86 R CA 2.153 58.284 56.100 0.052 0.000 0.952 86 R CB -0.387 29.921 30.300 0.012 0.000 0.850 86 R HN 0.659 nan 8.270 nan 0.000 0.433 87 S N -0.447 115.283 115.700 0.050 0.000 2.399 87 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 87 S C 1.825 176.462 174.600 0.061 0.000 1.022 87 S CA 1.587 59.812 58.200 0.042 0.000 0.983 87 S CB -0.510 62.707 63.200 0.027 0.000 0.803 87 S HN 0.574 nan 8.310 nan 0.000 0.480 88 T N -3.145 111.480 114.554 0.118 0.000 3.107 88 T HA 0.545 4.895 4.350 -0.000 0.000 0.249 88 T C 1.485 176.230 174.700 0.074 0.000 1.096 88 T CA 0.536 62.717 62.100 0.135 0.000 1.012 88 T CB 0.035 69.049 68.868 0.243 0.000 0.977 88 T HN 1.170 nan 8.240 nan 0.000 0.527 89 G N 0.327 109.166 108.800 0.065 0.000 2.184 89 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.206 89 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.206 89 G C -0.195 174.648 174.900 -0.095 0.000 0.995 89 G CA -0.593 44.476 45.100 -0.052 0.000 0.651 89 G HN 0.509 nan 8.290 nan 0.000 0.511 90 W N 0.397 121.660 121.300 -0.061 0.000 2.190 90 W HA 0.581 5.241 4.660 -0.000 0.000 0.330 90 W C 1.449 177.898 176.519 -0.116 0.000 1.299 90 W CA 0.746 58.039 57.345 -0.087 0.000 1.215 90 W CB 0.953 30.353 29.460 -0.101 0.000 1.147 90 W HN 0.011 nan 8.180 nan 0.000 0.563 91 T N 0.706 115.293 114.554 0.055 0.000 3.037 91 T HA 0.349 4.699 4.350 -0.000 0.000 0.251 91 T C 0.331 174.842 174.700 -0.316 0.000 1.079 91 T CA 0.723 62.791 62.100 -0.054 0.000 1.067 91 T CB -0.278 68.595 68.868 0.008 0.000 0.948 91 T HN 0.547 nan 8.240 nan 0.000 0.496 92 G N 0.464 108.992 108.800 -0.452 0.000 2.673 92 G HA2 0.579 4.539 3.960 -0.000 0.000 0.292 92 G HA3 0.579 4.539 3.960 -0.000 0.000 0.292 92 G C -2.182 172.371 174.900 -0.579 0.000 1.450 92 G CA -0.747 43.694 45.100 -1.098 0.000 0.837 92 G HN 0.297 nan 8.290 nan 0.000 0.505 93 L N 1.007 121.927 121.223 -0.504 0.000 2.381 93 L HA 0.580 4.919 4.340 -0.000 0.000 0.274 93 L C -0.641 176.124 176.870 -0.175 0.000 0.988 93 L CA -0.729 53.954 54.840 -0.261 0.000 0.824 93 L CB 2.376 44.303 42.059 -0.221 0.000 1.263 93 L HN 0.346 nan 8.230 nan 0.000 0.410 94 I N 3.964 124.439 120.570 -0.158 0.000 2.359 94 I HA 0.287 4.457 4.170 -0.000 0.000 0.284 94 I C -0.516 175.490 176.117 -0.184 0.000 1.018 94 I CA -0.668 60.487 61.300 -0.241 0.000 1.173 94 I CB 1.807 39.604 38.000 -0.338 0.000 1.326 94 I HN 0.232 nan 8.210 nan 0.000 0.462 95 V N 5.654 125.524 119.914 -0.074 0.000 2.318 95 V HA 0.123 4.243 4.120 -0.000 0.000 0.271 95 V C 0.569 176.842 176.094 0.299 0.000 1.030 95 V CA -0.542 61.793 62.300 0.058 0.000 0.844 95 V CB 0.739 32.568 31.823 0.010 0.000 1.015 95 V HN 0.675 nan 8.190 nan 0.000 0.460 96 H N 4.567 123.738 119.070 0.168 0.000 2.970 96 H HA 0.526 5.082 4.556 -0.000 0.000 0.226 96 H C 0.556 175.951 175.328 0.112 0.000 1.909 96 H CA 0.518 56.700 56.048 0.223 0.000 1.388 96 H CB -0.009 29.849 29.762 0.159 0.000 1.773 96 H HN 0.876 nan 8.280 nan 0.000 0.559 97 G N 0.803 109.628 108.800 0.041 0.000 2.392 97 G HA2 0.425 4.385 3.960 -0.000 0.000 0.260 97 G HA3 0.425 4.385 3.960 -0.000 0.000 0.260 97 G C -1.757 173.123 174.900 -0.033 0.000 1.226 97 G CA -0.123 44.934 45.100 -0.071 0.000 0.913 97 G HN 0.529 nan 8.290 nan 0.000 0.483 98 A N -1.158 121.610 122.820 -0.088 0.000 2.322 98 A HA 0.995 5.315 4.320 -0.000 0.000 0.327 98 A C 0.055 177.523 177.584 -0.192 0.000 1.134 98 A CA 0.000 51.964 52.037 -0.122 0.000 0.831 98 A CB 1.496 20.429 19.000 -0.112 0.000 1.288 98 A HN 2.226 nan 8.150 nan 0.000 0.472 99 V N -1.503 118.231 119.914 -0.301 0.000 3.155 99 V HA 0.954 5.074 4.120 -0.000 0.000 0.313 99 V C -0.456 175.462 176.094 -0.292 0.000 1.162 99 V CA -0.877 61.220 62.300 -0.338 0.000 1.048 99 V CB 1.648 33.154 31.823 -0.528 0.000 1.092 99 V HN 1.388 nan 8.190 nan 0.000 0.447 100 R N -0.922 119.441 120.500 -0.230 0.000 2.869 100 R HA 0.544 4.884 4.340 -0.000 0.000 0.263 100 R C -1.095 175.128 176.300 -0.128 0.000 1.066 100 R CA -0.006 55.998 56.100 -0.159 0.000 0.960 100 R CB 1.444 31.670 30.300 -0.124 0.000 1.221 100 R HN 0.774 nan 8.270 nan 0.000 0.474 101 D N -0.349 120.003 120.400 -0.080 0.000 2.746 101 D HA -0.205 4.435 4.640 -0.000 0.000 0.236 101 D C 0.987 177.272 176.300 -0.025 0.000 1.129 101 D CA 1.062 55.033 54.000 -0.048 0.000 0.691 101 D CB -1.161 39.608 40.800 -0.051 0.000 1.077 101 D HN 0.706 nan 8.370 nan 0.000 0.432 102 A N 0.544 123.359 122.820 -0.008 0.000 1.892 102 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 102 A C 2.546 180.189 177.584 0.098 0.000 1.188 102 A CA 2.967 55.056 52.037 0.086 0.000 0.631 102 A CB -0.543 18.561 19.000 0.173 0.000 0.822 102 A HN 0.612 nan 8.150 nan 0.000 0.447 103 A N -0.533 122.322 122.820 0.058 0.000 1.940 103 A HA 0.104 4.424 4.320 -0.000 0.000 0.219 103 A C 2.456 180.060 177.584 0.034 0.000 1.176 103 A CA 2.343 54.406 52.037 0.044 0.000 0.631 103 A CB -0.875 18.141 19.000 0.026 0.000 0.814 103 A HN 1.145 nan 8.150 nan 0.000 0.446 104 A N -0.560 122.272 122.820 0.021 0.000 1.935 104 A HA 0.170 4.489 4.320 -0.000 0.000 0.214 104 A C 2.076 179.670 177.584 0.018 0.000 1.178 104 A CA 0.992 53.036 52.037 0.012 0.000 0.640 104 A CB -0.469 18.529 19.000 -0.004 0.000 0.825 104 A HN 0.442 nan 8.150 nan 0.000 0.447 105 L N -0.631 120.609 121.223 0.028 0.000 2.079 105 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 105 L C 2.685 179.590 176.870 0.058 0.000 1.081 105 L CA 1.445 56.309 54.840 0.039 0.000 0.752 105 L CB -0.559 41.538 42.059 0.062 0.000 0.896 105 L HN 0.381 nan 8.230 nan 0.000 0.433 106 R N -0.106 120.436 120.500 0.071 0.000 2.200 106 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 106 R C 1.981 178.300 176.300 0.031 0.000 1.127 106 R CA 1.078 57.212 56.100 0.056 0.000 0.989 106 R CB -0.427 29.902 30.300 0.049 0.000 0.869 106 R HN 0.415 nan 8.270 nan 0.000 0.459 107 G N 0.080 108.894 108.800 0.024 0.000 3.088 107 G HA2 0.163 4.123 3.960 -0.000 0.000 0.217 107 G HA3 0.163 4.123 3.960 -0.000 0.000 0.217 107 G C 0.388 175.293 174.900 0.008 0.000 1.159 107 G CA -0.357 44.751 45.100 0.013 0.000 0.760 107 G HN 0.044 nan 8.290 nan 0.000 0.550 108 I N 0.951 121.526 120.570 0.009 0.000 2.331 108 I HA 0.127 4.297 4.170 -0.000 0.000 0.292 108 I C -0.385 175.732 176.117 0.000 0.000 0.998 108 I CA -0.726 60.574 61.300 0.001 0.000 1.267 108 I CB 1.809 39.804 38.000 -0.007 0.000 1.386 108 I HN -0.131 nan 8.210 nan 0.000 0.476 109 D N 7.817 128.216 120.400 -0.002 0.000 2.662 109 D HA 0.273 4.913 4.640 -0.000 0.000 0.228 109 D C -0.574 175.719 176.300 -0.010 0.000 1.093 109 D CA 0.548 54.547 54.000 -0.002 0.000 1.075 109 D CB -0.129 40.671 40.800 -0.000 0.000 1.122 109 D HN 0.393 nan 8.370 nan 0.000 0.475 110 I N -0.175 120.383 120.570 -0.020 0.000 2.908 110 I HA 0.483 4.652 4.170 -0.000 0.000 0.300 110 I C -0.305 175.770 176.117 -0.071 0.000 1.385 110 I CA -1.022 60.244 61.300 -0.057 0.000 1.004 110 I CB 1.951 39.910 38.000 -0.069 0.000 1.309 110 I HN 0.164 nan 8.210 nan 0.000 0.449 111 G N 6.016 114.706 108.800 -0.184 0.000 2.372 111 G HA2 0.650 4.610 3.960 -0.000 0.000 0.283 111 G HA3 0.650 4.610 3.960 -0.000 0.000 0.283 111 G C -1.010 173.765 174.900 -0.209 0.000 1.177 111 G CA -0.332 44.686 45.100 -0.136 0.000 0.842 111 G HN 0.500 nan 8.290 nan 0.000 0.503 112 I N 1.300 121.891 120.570 0.036 0.000 2.586 112 I HA 0.323 4.493 4.170 -0.000 0.000 0.288 112 I C -0.525 175.721 176.117 0.216 0.000 1.147 112 I CA -0.639 60.700 61.300 0.064 0.000 1.047 112 I CB 2.490 40.542 38.000 0.086 0.000 1.244 112 I HN 0.275 nan 8.210 nan 0.000 0.429 113 K N 4.666 125.163 120.400 0.162 0.000 2.324 113 K HA 0.918 5.238 4.320 -0.000 0.000 0.253 113 K C -1.010 175.746 176.600 0.260 0.000 0.932 113 K CA -0.546 55.857 56.287 0.194 0.000 0.799 113 K CB 2.939 35.394 32.500 -0.076 0.000 1.154 113 K HN 0.721 nan 8.250 nan 0.000 0.425 114 A N 2.197 125.373 122.820 0.593 0.000 2.588 114 A HA 0.433 4.753 4.320 -0.000 0.000 0.290 114 A C -0.068 177.891 177.584 0.625 0.000 1.136 114 A CA -0.715 51.656 52.037 0.556 0.000 0.681 114 A CB 0.613 19.723 19.000 0.184 0.000 1.282 114 A HN 0.688 nan 8.150 nan 0.000 0.421 115 L N 0.221 121.664 121.223 0.367 0.000 2.375 115 L HA 0.403 4.743 4.340 -0.000 0.000 0.215 115 L C 1.229 178.220 176.870 0.202 0.000 1.108 115 L CA 1.115 56.075 54.840 0.199 0.000 0.830 115 L CB -0.091 42.008 42.059 0.067 0.000 0.959 115 L HN 1.020 nan 8.230 nan 0.000 0.457 116 G N -0.762 108.167 108.800 0.215 0.000 2.341 116 G HA2 0.363 4.323 3.960 -0.000 0.000 0.299 116 G HA3 0.363 4.323 3.960 -0.000 0.000 0.299 116 G C -1.245 173.671 174.900 0.027 0.000 1.274 116 G CA 0.139 45.353 45.100 0.191 0.000 0.853 116 G HN -0.060 nan 8.290 nan 0.000 0.493 117 T N -1.642 112.919 114.554 0.012 0.000 2.901 117 T HA 0.788 5.138 4.350 -0.000 0.000 0.293 117 T C -1.034 173.624 174.700 -0.070 0.000 1.084 117 T CA -0.883 61.165 62.100 -0.085 0.000 1.008 117 T CB 2.486 71.325 68.868 -0.049 0.000 1.170 117 T HN 1.073 nan 8.240 nan 0.000 0.509 118 N N 1.264 119.902 118.700 -0.103 0.000 2.718 118 N HA 0.269 5.009 4.740 -0.000 0.000 0.260 118 N C -2.617 172.822 175.510 -0.118 0.000 1.089 118 N CA -1.371 51.615 53.050 -0.105 0.000 1.021 118 N CB 2.514 40.924 38.487 -0.128 0.000 1.618 118 N HN 0.420 nan 8.380 nan 0.000 0.554 119 P HA -0.043 nan 4.420 nan 0.000 0.233 119 P C 0.271 177.504 177.300 -0.111 0.000 1.167 119 P CA 0.341 63.383 63.100 -0.095 0.000 0.770 119 P CB 0.601 32.258 31.700 -0.072 0.000 0.837 120 R N 1.654 122.068 120.500 -0.144 0.000 2.522 120 R HA 0.084 4.424 4.340 -0.000 0.000 0.284 120 R C 0.095 176.305 176.300 -0.151 0.000 1.032 120 R CA 0.072 56.073 56.100 -0.166 0.000 1.049 120 R CB 0.339 30.478 30.300 -0.269 0.000 0.956 120 R HN 0.030 nan 8.270 nan 0.000 0.422 121 K N 1.859 122.188 120.400 -0.119 0.000 2.126 121 K HA 0.164 4.484 4.320 -0.000 0.000 0.257 121 K C -0.121 176.417 176.600 -0.104 0.000 1.007 121 K CA -0.445 55.780 56.287 -0.104 0.000 0.928 121 K CB 1.224 33.676 32.500 -0.080 0.000 1.013 121 K HN 0.530 nan 8.250 nan 0.000 0.473 122 S N 0.618 116.258 115.700 -0.100 0.000 2.672 122 S HA 0.191 4.661 4.470 -0.000 0.000 0.276 122 S C 0.159 174.718 174.600 -0.069 0.000 1.207 122 S CA -0.887 57.254 58.200 -0.097 0.000 1.002 122 S CB 1.163 64.297 63.200 -0.110 0.000 0.998 122 S HN 0.680 nan 8.310 nan 0.000 0.542 123 T N -0.061 114.460 114.554 -0.055 0.000 2.788 123 T HA 0.487 4.837 4.350 -0.000 0.000 0.280 123 T C -0.407 174.272 174.700 -0.034 0.000 0.984 123 T CA -0.611 61.469 62.100 -0.033 0.000 0.972 123 T CB 0.188 69.047 68.868 -0.014 0.000 1.039 123 T HN 0.364 nan 8.240 nan 0.000 0.530 124 K N 0.553 120.939 120.400 -0.024 0.000 3.271 124 K HA 0.276 4.596 4.320 -0.000 0.000 0.192 124 K C 1.238 177.829 176.600 -0.014 0.000 1.108 124 K CA -0.145 56.127 56.287 -0.024 0.000 0.902 124 K CB 0.299 32.782 32.500 -0.028 0.000 0.889 124 K HN 0.836 nan 8.250 nan 0.000 0.520 125 T N -3.106 111.445 114.554 -0.006 0.000 3.014 125 T HA 0.105 4.455 4.350 -0.000 0.000 0.263 125 T C 1.612 176.313 174.700 0.001 0.000 1.078 125 T CA 0.890 62.990 62.100 0.001 0.000 1.135 125 T CB 0.010 68.884 68.868 0.010 0.000 0.895 125 T HN 0.420 nan 8.240 nan 0.000 0.480 126 G N 1.277 110.077 108.800 -0.001 0.000 2.176 126 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.232 126 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.232 126 G C 0.352 175.256 174.900 0.007 0.000 0.986 126 G CA -0.033 45.066 45.100 -0.002 0.000 0.643 126 G HN 1.182 nan 8.290 nan 0.000 0.522 127 A N 0.006 122.835 122.820 0.016 0.000 2.520 127 A HA 0.775 5.095 4.320 -0.000 0.000 0.235 127 A C 1.376 178.978 177.584 0.030 0.000 1.065 127 A CA 1.867 53.919 52.037 0.025 0.000 0.764 127 A CB 0.348 19.370 19.000 0.036 0.000 1.002 127 A HN 2.512 nan 8.150 nan 0.000 0.502 128 G N 0.798 109.617 108.800 0.031 0.000 2.347 128 G HA2 0.415 4.375 3.960 -0.000 0.000 0.341 128 G HA3 0.415 4.375 3.960 -0.000 0.000 0.341 128 G C -1.190 173.727 174.900 0.028 0.000 1.287 128 G CA -0.282 44.839 45.100 0.035 0.000 0.984 128 G HN 1.205 nan 8.290 nan 0.000 0.526 129 E N -0.765 119.453 120.200 0.030 0.000 2.317 129 E HA 0.688 5.038 4.350 -0.000 0.000 0.270 129 E C -0.088 176.529 176.600 0.029 0.000 0.885 129 E CA -1.193 55.224 56.400 0.029 0.000 0.760 129 E CB 2.280 31.999 29.700 0.032 0.000 1.227 129 E HN 0.842 nan 8.360 nan 0.000 0.434 130 R N 0.689 121.207 120.500 0.030 0.000 2.732 130 R HA 0.443 4.783 4.340 -0.000 0.000 0.278 130 R C -0.855 175.473 176.300 0.045 0.000 0.976 130 R CA -0.758 55.363 56.100 0.034 0.000 0.963 130 R CB 0.701 31.021 30.300 0.032 0.000 1.150 130 R HN 0.443 nan 8.270 nan 0.000 0.478 131 D N -0.001 120.433 120.400 0.056 0.000 2.723 131 D HA -0.138 4.502 4.640 -0.000 0.000 0.236 131 D C 0.079 176.416 176.300 0.062 0.000 1.138 131 D CA 1.302 55.341 54.000 0.065 0.000 0.676 131 D CB -1.198 39.639 40.800 0.063 0.000 1.069 131 D HN 0.458 nan 8.370 nan 0.000 0.430 132 V N -3.111 116.841 119.914 0.063 0.000 2.966 132 V HA 0.523 4.643 4.120 -0.000 0.000 0.317 132 V C 0.635 176.777 176.094 0.080 0.000 1.070 132 V CA -0.894 61.444 62.300 0.062 0.000 1.008 132 V CB 2.202 34.059 31.823 0.056 0.000 1.070 132 V HN -0.015 nan 8.190 nan 0.000 0.457 133 E N 1.829 122.077 120.200 0.080 0.000 2.313 133 E HA 0.508 4.858 4.350 -0.000 0.000 0.276 133 E C -0.987 175.683 176.600 0.117 0.000 1.031 133 E CA -0.193 56.268 56.400 0.102 0.000 0.857 133 E CB 1.681 31.429 29.700 0.081 0.000 1.040 133 E HN 0.576 nan 8.360 nan 0.000 0.408 134 I N 2.301 122.975 120.570 0.173 0.000 2.389 134 I HA 0.167 4.337 4.170 -0.000 0.000 0.288 134 I C -0.309 175.967 176.117 0.264 0.000 0.999 134 I CA -0.507 60.904 61.300 0.185 0.000 1.129 134 I CB 1.925 40.015 38.000 0.150 0.000 1.288 134 I HN 0.328 nan 8.210 nan 0.000 0.444 135 T N 7.716 122.375 114.554 0.175 0.000 2.770 135 T HA 0.645 4.995 4.350 -0.000 0.000 0.297 135 T C -0.316 174.467 174.700 0.137 0.000 0.997 135 T CA -0.333 61.861 62.100 0.156 0.000 0.949 135 T CB 0.515 69.434 68.868 0.084 0.000 0.941 135 T HN 0.277 nan 8.240 nan 0.000 0.457 136 L N 1.622 122.973 121.223 0.212 0.000 2.431 136 L HA 0.637 4.977 4.340 -0.000 0.000 0.266 136 L C 1.042 178.007 176.870 0.158 0.000 0.978 136 L CA -1.134 53.785 54.840 0.132 0.000 0.822 136 L CB 1.891 44.027 42.059 0.127 0.000 1.310 136 L HN 0.811 nan 8.230 nan 0.000 0.409 137 G N 1.409 110.253 108.800 0.074 0.000 2.341 137 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.292 137 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.292 137 G C 0.958 175.890 174.900 0.054 0.000 1.021 137 G CA 0.855 45.996 45.100 0.069 0.000 0.905 137 G HN 1.546 nan 8.290 nan 0.000 0.508 138 G N -3.474 105.349 108.800 0.038 0.000 2.162 138 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.260 138 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.260 138 G C 0.316 175.209 174.900 -0.010 0.000 0.976 138 G CA 0.641 45.750 45.100 0.015 0.000 0.655 138 G HN 1.671 nan 8.290 nan 0.000 0.533 139 V N 0.402 120.304 119.914 -0.020 0.000 2.680 139 V HA 0.714 4.834 4.120 -0.000 0.000 0.309 139 V C 0.214 176.225 176.094 -0.139 0.000 1.052 139 V CA -0.305 61.917 62.300 -0.131 0.000 0.908 139 V CB 2.152 33.814 31.823 -0.269 0.000 1.001 139 V HN 0.227 nan 8.190 nan 0.000 0.431 140 T N 4.688 119.146 114.554 -0.160 0.000 2.743 140 T HA 0.533 4.883 4.350 -0.000 0.000 0.292 140 T C -0.555 174.063 174.700 -0.135 0.000 0.972 140 T CA 0.007 62.074 62.100 -0.054 0.000 0.967 140 T CB 0.136 69.001 68.868 -0.005 0.000 0.926 140 T HN 0.289 nan 8.240 nan 0.000 0.459 141 F N 2.974 122.953 119.950 0.049 0.000 2.413 141 F HA 0.372 4.899 4.527 -0.000 0.000 0.359 141 F C 0.378 176.210 175.800 0.054 0.000 1.122 141 F CA -0.744 57.291 58.000 0.057 0.000 1.160 141 F CB 0.479 39.517 39.000 0.064 0.000 1.146 141 F HN 0.186 nan 8.300 nan 0.000 0.514 142 V N 5.876 125.883 119.914 0.155 0.000 2.394 142 V HA 0.334 4.454 4.120 -0.000 0.000 0.282 142 V C -2.119 174.047 176.094 0.120 0.000 1.031 142 V CA -2.425 59.943 62.300 0.115 0.000 0.881 142 V CB 1.540 33.401 31.823 0.063 0.000 0.982 142 V HN 0.463 nan 8.190 nan 0.000 0.451 143 P HA 0.209 nan 4.420 nan 0.000 0.262 143 P C 1.013 178.359 177.300 0.078 0.000 1.182 143 P CA 1.602 64.763 63.100 0.100 0.000 0.761 143 P CB 0.618 32.369 31.700 0.086 0.000 0.795 144 G N 2.232 111.076 108.800 0.074 0.000 2.308 144 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.221 144 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.221 144 G C 0.200 175.132 174.900 0.053 0.000 1.032 144 G CA -0.189 44.942 45.100 0.051 0.000 0.623 144 G HN 0.501 nan 8.290 nan 0.000 0.506 145 D N 1.099 121.539 120.400 0.067 0.000 2.363 145 D HA 0.472 5.112 4.640 -0.000 0.000 0.240 145 D C 0.943 177.288 176.300 0.076 0.000 1.236 145 D CA 0.083 54.122 54.000 0.066 0.000 0.927 145 D CB 0.475 41.312 40.800 0.061 0.000 1.150 145 D HN 0.212 nan 8.370 nan 0.000 0.458 146 I N 0.621 121.238 120.570 0.079 0.000 2.412 146 I HA 0.461 4.631 4.170 -0.000 0.000 0.296 146 I C 0.131 176.302 176.117 0.090 0.000 0.987 146 I CA -0.908 60.423 61.300 0.051 0.000 1.180 146 I CB 0.655 38.682 38.000 0.045 0.000 1.340 146 I HN 0.227 nan 8.210 nan 0.000 0.455 147 A N 6.733 129.578 122.820 0.042 0.000 2.318 147 A HA 0.751 5.071 4.320 -0.000 0.000 0.324 147 A C -1.559 176.010 177.584 -0.024 0.000 1.170 147 A CA -0.376 51.743 52.037 0.137 0.000 0.810 147 A CB 0.703 19.869 19.000 0.277 0.000 1.198 147 A HN 0.543 nan 8.150 nan 0.000 0.484 148 Y N 0.828 121.158 120.300 0.049 0.000 2.376 148 Y HA 0.640 5.190 4.550 -0.000 0.000 0.340 148 Y C 0.572 176.411 175.900 -0.100 0.000 0.965 148 Y CA -0.292 57.811 58.100 0.005 0.000 1.078 148 Y CB 2.457 40.895 38.460 -0.038 0.000 1.193 148 Y HN 0.635 nan 8.280 nan 0.000 0.452 149 S N 2.755 118.344 115.700 -0.186 0.000 2.547 149 S HA 0.762 5.232 4.470 -0.000 0.000 0.281 149 S C -1.496 172.953 174.600 -0.252 0.000 1.118 149 S CA -0.563 57.399 58.200 -0.396 0.000 0.947 149 S CB 0.899 63.459 63.200 -1.067 0.000 1.053 149 S HN 0.795 nan 8.310 nan 0.000 0.482 150 D N 1.788 122.152 120.400 -0.060 0.000 2.921 150 D HA 0.344 4.984 4.640 -0.000 0.000 0.329 150 D C -0.220 176.090 176.300 0.017 0.000 1.293 150 D CA -0.456 53.540 54.000 -0.005 0.000 0.964 150 D CB -0.315 40.590 40.800 0.175 0.000 1.435 150 D HN 0.285 nan 8.370 nan 0.000 0.548 151 D N -0.695 119.722 120.400 0.029 0.000 2.351 151 D HA -0.057 4.583 4.640 -0.000 0.000 0.216 151 D C 0.464 176.791 176.300 0.045 0.000 0.968 151 D CA 0.879 54.897 54.000 0.031 0.000 0.899 151 D CB 0.074 40.888 40.800 0.022 0.000 0.907 151 D HN 0.305 nan 8.370 nan 0.000 0.514 152 D N -0.626 119.806 120.400 0.053 0.000 2.262 152 D HA 0.168 4.808 4.640 -0.000 0.000 0.212 152 D C 1.409 177.748 176.300 0.066 0.000 0.964 152 D CA 0.847 54.878 54.000 0.052 0.000 0.875 152 D CB 0.968 41.794 40.800 0.043 0.000 0.996 152 D HN 0.269 nan 8.370 nan 0.000 0.497 153 G N -0.490 108.354 108.800 0.074 0.000 2.452 153 G HA2 0.368 4.327 3.960 -0.000 0.000 0.224 153 G HA3 0.368 4.327 3.960 -0.000 0.000 0.224 153 G C -1.745 173.209 174.900 0.090 0.000 1.208 153 G CA -0.758 44.403 45.100 0.103 0.000 0.946 153 G HN 0.021 nan 8.290 nan 0.000 0.481 154 I N 0.913 121.552 120.570 0.116 0.000 2.569 154 I HA 0.475 4.645 4.170 -0.000 0.000 0.290 154 I C -1.062 175.111 176.117 0.094 0.000 1.088 154 I CA -0.800 60.571 61.300 0.120 0.000 1.047 154 I CB 2.120 40.249 38.000 0.216 0.000 1.237 154 I HN 0.207 nan 8.210 nan 0.000 0.421 155 I N 6.298 126.924 120.570 0.093 0.000 2.474 155 I HA 0.459 4.629 4.170 -0.000 0.000 0.294 155 I C -0.235 175.938 176.117 0.094 0.000 1.005 155 I CA -0.923 60.405 61.300 0.047 0.000 1.113 155 I CB 2.100 40.094 38.000 -0.010 0.000 1.289 155 I HN 0.128 nan 8.210 nan 0.000 0.436 156 V N 6.261 126.172 119.914 -0.005 0.000 2.409 156 V HA 0.498 4.617 4.120 -0.000 0.000 0.291 156 V C 0.320 176.431 176.094 0.028 0.000 1.020 156 V CA -0.569 61.730 62.300 -0.002 0.000 0.848 156 V CB 1.695 33.398 31.823 -0.199 0.000 0.990 156 V HN 0.650 nan 8.190 nan 0.000 0.430 157 V N 0.000 119.983 119.914 0.114 0.000 2.409 157 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 157 V CA 0.000 62.360 62.300 0.099 0.000 1.235 157 V CB 0.000 31.852 31.823 0.049 0.000 1.184 157 V HN 0.000 nan 8.190 nan 0.000 0.556