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 3hth_1_C DATA FIRST_RESID 8 DATA SEQUENCE ERRQRIIDAA IRVVGQKGIA GLSHRTVAAE ADVPLGSTTY HFATLDDLMV DATA SEQUENCE AALRQANEGF ARVVAAHPAL SDPEADLSGE LARVLGEWLG GDRTGVELEY DATA SEQUENCE ELYLAALRRP ALRPVAAEWA EGVGALLAAR TDPTTARALV AVLDGICLQV DATA SEQUENCE LLTDTPYDEE YAREVLTRLI 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 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.569 176.600 -0.052 0.000 1.382 8 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 8 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 9 R N 1.494 121.946 120.500 -0.080 0.000 2.090 9 R HA 0.043 4.381 4.340 -0.004 0.000 0.228 9 R C 2.388 178.561 176.300 -0.212 0.000 1.110 9 R CA 1.419 57.464 56.100 -0.093 0.000 0.973 9 R CB -0.081 30.200 30.300 -0.030 0.000 0.869 9 R HN 0.045 nan 8.270 nan 0.000 0.440 10 R N 0.355 120.569 120.500 -0.476 0.000 2.083 10 R HA -0.221 4.117 4.340 -0.004 0.000 0.237 10 R C 2.259 178.507 176.300 -0.087 0.000 1.137 10 R CA 2.120 57.883 56.100 -0.562 0.000 0.951 10 R CB -0.252 29.686 30.300 -0.602 0.000 0.851 10 R HN 0.172 nan 8.270 nan 0.000 0.434 11 Q N 0.984 120.752 119.800 -0.055 0.000 2.170 11 Q HA -0.172 4.166 4.340 -0.004 0.000 0.203 11 Q C 1.840 177.855 176.000 0.025 0.000 0.976 11 Q CA 2.075 57.889 55.803 0.017 0.000 0.858 11 Q CB -0.118 28.624 28.738 0.007 0.000 0.907 11 Q HN 0.569 nan 8.270 nan 0.000 0.433 12 R N -0.079 120.425 120.500 0.007 0.000 2.240 12 R HA 0.045 4.383 4.340 -0.004 0.000 0.203 12 R C 1.993 178.316 176.300 0.038 0.000 1.011 12 R CA 1.088 57.199 56.100 0.018 0.000 1.007 12 R CB -0.690 29.616 30.300 0.010 0.000 0.911 12 R HN 0.465 nan 8.270 nan 0.000 0.468 13 I N -1.699 118.910 120.570 0.066 0.000 2.852 13 I HA 0.074 4.242 4.170 -0.004 0.000 0.264 13 I C 1.870 178.035 176.117 0.080 0.000 1.179 13 I CA 0.738 62.100 61.300 0.103 0.000 1.480 13 I CB 0.023 38.139 38.000 0.194 0.000 1.111 13 I HN -0.042 nan 8.210 nan 0.000 0.441 14 I N 1.737 122.359 120.570 0.086 0.000 2.252 14 I HA -0.204 3.963 4.170 -0.004 0.000 0.245 14 I C 1.884 178.002 176.117 0.001 0.000 1.102 14 I CA 1.337 62.643 61.300 0.011 0.000 1.385 14 I CB -0.588 37.440 38.000 0.046 0.000 1.064 14 I HN 0.282 nan 8.210 nan 0.000 0.414 15 D N 1.315 121.727 120.400 0.020 0.000 2.144 15 D HA -0.144 4.494 4.640 -0.004 0.000 0.199 15 D C 2.222 178.528 176.300 0.011 0.000 0.984 15 D CA 1.511 55.520 54.000 0.014 0.000 0.834 15 D CB -0.174 40.636 40.800 0.016 0.000 0.955 15 D HN 0.339 nan 8.370 nan 0.000 0.465 16 A N 1.033 123.862 122.820 0.015 0.000 1.969 16 A HA 0.055 4.373 4.320 -0.004 0.000 0.218 16 A C 2.307 179.891 177.584 0.001 0.000 1.169 16 A CA 1.807 53.852 52.037 0.014 0.000 0.635 16 A CB -0.495 18.521 19.000 0.026 0.000 0.810 16 A HN 0.232 nan 8.150 nan 0.000 0.445 17 A N 0.078 122.889 122.820 -0.016 0.000 1.898 17 A HA -0.034 4.284 4.320 -0.004 0.000 0.216 17 A C 2.075 179.643 177.584 -0.026 0.000 1.181 17 A CA 1.380 53.391 52.037 -0.044 0.000 0.620 17 A CB -0.559 18.378 19.000 -0.106 0.000 0.819 17 A HN 0.475 nan 8.150 nan 0.000 0.442 18 I N -1.173 119.389 120.570 -0.013 0.000 2.286 18 I HA -0.259 3.908 4.170 -0.004 0.000 0.248 18 I C 2.710 178.835 176.117 0.014 0.000 1.115 18 I CA 1.624 62.929 61.300 0.009 0.000 1.392 18 I CB -0.258 37.752 38.000 0.017 0.000 1.065 18 I HN 0.295 nan 8.210 nan 0.000 0.418 19 R N 0.852 121.357 120.500 0.009 0.000 2.070 19 R HA -0.133 4.205 4.340 -0.004 0.000 0.232 19 R C 2.190 178.495 176.300 0.009 0.000 1.138 19 R CA 1.584 57.691 56.100 0.010 0.000 0.936 19 R CB -0.661 29.645 30.300 0.010 0.000 0.839 19 R HN 0.110 nan 8.270 nan 0.000 0.429 20 V N -0.022 119.894 119.914 0.003 0.000 2.546 20 V HA -0.241 3.877 4.120 -0.004 0.000 0.254 20 V C 2.199 178.295 176.094 0.002 0.000 1.076 20 V CA 1.700 64.000 62.300 0.001 0.000 1.087 20 V CB -0.423 31.396 31.823 -0.007 0.000 0.674 20 V HN 0.192 nan 8.190 nan 0.000 0.470 21 V N 0.828 120.746 119.914 0.006 0.000 2.323 21 V HA -0.103 4.015 4.120 -0.004 0.000 0.244 21 V C 2.524 178.634 176.094 0.026 0.000 1.041 21 V CA 2.060 64.370 62.300 0.017 0.000 1.025 21 V CB -1.169 30.674 31.823 0.033 0.000 0.656 21 V HN 0.604 nan 8.190 nan 0.000 0.451 22 G N -1.437 107.380 108.800 0.028 0.000 2.708 22 G HA2 -0.114 3.844 3.960 -0.004 0.000 0.210 22 G HA3 -0.114 3.844 3.960 -0.004 0.000 0.210 22 G C 1.109 176.018 174.900 0.015 0.000 1.141 22 G CA 0.255 45.371 45.100 0.027 0.000 0.788 22 G HN 0.475 nan 8.290 nan 0.000 0.531 23 Q N -1.010 118.797 119.800 0.011 0.000 2.057 23 Q HA 0.233 4.571 4.340 -0.004 0.000 0.216 23 Q C 0.519 176.520 176.000 0.003 0.000 0.788 23 Q CA 0.043 55.849 55.803 0.005 0.000 1.053 23 Q CB 0.988 29.730 28.738 0.006 0.000 1.210 23 Q HN 0.463 nan 8.270 nan 0.000 0.455 24 K N -1.034 119.368 120.400 0.003 0.000 2.430 24 K HA 0.150 4.468 4.320 -0.004 0.000 0.158 24 K C 0.185 176.784 176.600 -0.001 0.000 1.655 24 K CA 0.395 56.682 56.287 -0.000 0.000 1.051 24 K CB 1.113 33.613 32.500 -0.001 0.000 1.547 24 K HN 0.299 nan 8.250 nan 0.000 0.505 25 G N 1.594 110.397 108.800 0.004 0.000 2.796 25 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.226 25 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.226 25 G C 0.536 175.432 174.900 -0.007 0.000 1.381 25 G CA -0.125 44.977 45.100 0.004 0.000 0.867 25 G HN 0.056 nan 8.290 nan 0.000 0.552 26 I N 0.745 121.305 120.570 -0.016 0.000 2.394 26 I HA -0.118 4.049 4.170 -0.004 0.000 0.251 26 I C 3.091 179.189 176.117 -0.032 0.000 1.136 26 I CA 1.823 63.102 61.300 -0.035 0.000 1.425 26 I CB -0.528 37.438 38.000 -0.056 0.000 1.079 26 I HN 0.707 nan 8.210 nan 0.000 0.425 27 A N 0.620 123.427 122.820 -0.022 0.000 2.067 27 A HA -0.006 4.312 4.320 -0.004 0.000 0.219 27 A C 2.042 179.619 177.584 -0.013 0.000 1.158 27 A CA 1.452 53.479 52.037 -0.016 0.000 0.661 27 A CB -0.835 18.159 19.000 -0.010 0.000 0.801 27 A HN 0.458 nan 8.150 nan 0.000 0.452 28 G N -1.006 107.787 108.800 -0.012 0.000 3.702 28 G HA2 0.445 4.403 3.960 -0.004 0.000 0.288 28 G HA3 0.445 4.403 3.960 -0.004 0.000 0.288 28 G C -0.346 174.545 174.900 -0.015 0.000 1.193 28 G CA -0.124 44.970 45.100 -0.009 0.000 0.952 28 G HN 0.258 nan 8.290 nan 0.000 0.544 29 L N 2.112 123.320 121.223 -0.026 0.000 2.333 29 L HA 0.772 5.110 4.340 -0.004 0.000 0.280 29 L C -0.253 176.585 176.870 -0.053 0.000 1.004 29 L CA -0.717 54.095 54.840 -0.046 0.000 0.820 29 L CB 1.898 43.918 42.059 -0.065 0.000 1.247 29 L HN 0.149 nan 8.230 nan 0.000 0.416 30 S N 0.609 116.276 115.700 -0.056 0.000 2.565 30 S HA 0.340 4.808 4.470 -0.004 0.000 0.274 30 S C 0.545 175.126 174.600 -0.032 0.000 1.144 30 S CA -0.706 57.468 58.200 -0.044 0.000 0.849 30 S CB 0.646 63.863 63.200 0.028 0.000 1.103 30 S HN 0.681 nan 8.310 nan 0.000 0.455 31 H N 1.252 120.344 119.070 0.038 0.000 2.357 31 H HA -0.119 4.435 4.556 -0.003 0.000 0.296 31 H C 2.297 177.656 175.328 0.052 0.000 1.108 31 H CA 2.521 58.605 56.048 0.060 0.000 1.273 31 H CB -0.072 29.733 29.762 0.072 0.000 1.367 31 H HN 0.661 nan 8.280 nan 0.000 0.498 32 R N 0.488 121.088 120.500 0.167 0.000 2.094 32 R HA -0.181 4.157 4.340 -0.004 0.000 0.239 32 R C 2.232 178.574 176.300 0.069 0.000 1.137 32 R CA 2.359 58.519 56.100 0.101 0.000 0.943 32 R CB -0.440 29.906 30.300 0.076 0.000 0.850 32 R HN 0.576 nan 8.270 nan 0.000 0.433 33 T N -2.062 112.521 114.554 0.049 0.000 2.904 33 T HA -0.005 4.343 4.350 -0.004 0.000 0.267 33 T C 1.991 176.708 174.700 0.029 0.000 1.059 33 T CA 1.131 63.249 62.100 0.030 0.000 1.137 33 T CB -0.277 68.599 68.868 0.015 0.000 0.879 33 T HN 0.083 nan 8.240 nan 0.000 0.467 34 V N 2.126 122.056 119.914 0.027 0.000 2.379 34 V HA 0.033 4.151 4.120 -0.004 0.000 0.245 34 V C 3.285 179.415 176.094 0.060 0.000 1.044 34 V CA 1.415 63.731 62.300 0.027 0.000 1.036 34 V CB -1.397 30.427 31.823 0.002 0.000 0.664 34 V HN 0.662 nan 8.190 nan 0.000 0.453 35 A N 0.158 123.031 122.820 0.088 0.000 1.908 35 A HA -0.165 4.153 4.320 -0.004 0.000 0.218 35 A C 2.412 180.036 177.584 0.067 0.000 1.181 35 A CA 2.267 54.362 52.037 0.097 0.000 0.627 35 A CB -0.774 18.293 19.000 0.111 0.000 0.818 35 A HN 0.562 nan 8.150 nan 0.000 0.445 36 A N -0.294 122.558 122.820 0.054 0.000 1.835 36 A HA -0.168 4.150 4.320 -0.004 0.000 0.215 36 A C 1.965 179.569 177.584 0.034 0.000 1.199 36 A CA 2.127 54.188 52.037 0.040 0.000 0.615 36 A CB -0.717 18.303 19.000 0.034 0.000 0.838 36 A HN 0.491 nan 8.150 nan 0.000 0.444 37 E N 0.089 120.307 120.200 0.030 0.000 2.171 37 E HA -0.117 4.231 4.350 -0.004 0.000 0.197 37 E C 1.738 178.355 176.600 0.027 0.000 0.997 37 E CA 1.535 57.950 56.400 0.024 0.000 0.810 37 E CB -0.364 29.347 29.700 0.019 0.000 0.738 37 E HN 0.505 nan 8.360 nan 0.000 0.467 38 A N -0.019 122.823 122.820 0.037 0.000 2.132 38 A HA 0.063 4.381 4.320 -0.004 0.000 0.213 38 A C 0.737 178.343 177.584 0.037 0.000 1.154 38 A CA 0.877 52.938 52.037 0.039 0.000 0.753 38 A CB -0.157 18.876 19.000 0.056 0.000 0.826 38 A HN 0.342 nan 8.150 nan 0.000 0.469 39 D N -1.347 119.075 120.400 0.037 0.000 2.746 39 D HA -0.130 4.507 4.640 -0.004 0.000 0.236 39 D C -0.042 176.280 176.300 0.037 0.000 1.129 39 D CA 0.872 54.891 54.000 0.033 0.000 0.691 39 D CB -1.718 39.096 40.800 0.024 0.000 1.077 39 D HN 0.836 nan 8.370 nan 0.000 0.432 40 V N -4.076 115.868 119.914 0.050 0.000 3.113 40 V HA 0.875 4.993 4.120 -0.004 0.000 0.316 40 V C -2.236 173.895 176.094 0.062 0.000 1.125 40 V CA -2.148 60.186 62.300 0.056 0.000 1.026 40 V CB 1.550 33.417 31.823 0.075 0.000 1.080 40 V HN -0.094 nan 8.190 nan 0.000 0.444 41 P HA 0.150 nan 4.420 nan 0.000 0.260 41 P C 0.592 177.936 177.300 0.073 0.000 1.185 41 P CA 0.009 63.141 63.100 0.053 0.000 0.763 41 P CB 0.183 31.907 31.700 0.039 0.000 0.776 42 L N 2.628 123.889 121.223 0.063 0.000 2.574 42 L HA -0.127 4.211 4.340 -0.004 0.000 0.230 42 L C 1.960 178.876 176.870 0.078 0.000 1.160 42 L CA 2.083 56.966 54.840 0.072 0.000 0.807 42 L CB -1.352 40.738 42.059 0.052 0.000 0.931 42 L HN 0.575 nan 8.230 nan 0.000 0.450 43 G N -3.231 105.614 108.800 0.074 0.000 2.958 43 G HA2 -0.028 3.930 3.960 -0.004 0.000 0.225 43 G HA3 -0.028 3.930 3.960 -0.004 0.000 0.225 43 G C 1.391 176.356 174.900 0.109 0.000 1.036 43 G CA 0.498 45.640 45.100 0.070 0.000 0.880 43 G HN 0.219 nan 8.290 nan 0.000 0.557 44 S N 1.113 116.882 115.700 0.116 0.000 2.423 44 S HA -0.127 4.341 4.470 -0.004 0.000 0.231 44 S C 2.670 177.430 174.600 0.266 0.000 1.014 44 S CA 2.327 60.611 58.200 0.141 0.000 0.965 44 S CB -0.296 62.975 63.200 0.118 0.000 0.785 44 S HN 0.557 nan 8.310 nan 0.000 0.495 45 T N -1.650 113.066 114.554 0.271 0.000 2.857 45 T HA -0.039 4.308 4.350 -0.004 0.000 0.266 45 T C 1.804 176.767 174.700 0.439 0.000 1.048 45 T CA 1.627 63.958 62.100 0.384 0.000 1.139 45 T CB -1.080 67.999 68.868 0.351 0.000 0.874 45 T HN 0.341 nan 8.240 nan 0.000 0.455 46 T N 0.683 115.408 114.554 0.284 0.000 2.867 46 T HA 0.005 4.353 4.350 -0.004 0.000 0.268 46 T C 1.429 176.187 174.700 0.097 0.000 1.057 46 T CA 1.053 63.230 62.100 0.128 0.000 1.136 46 T CB -0.540 68.283 68.868 -0.075 0.000 0.874 46 T HN 0.514 nan 8.240 nan 0.000 0.466 47 Y N 2.055 122.334 120.300 -0.034 0.000 2.070 47 Y HA -0.216 4.332 4.550 -0.004 0.000 0.279 47 Y C 2.618 178.365 175.900 -0.256 0.000 1.134 47 Y CA 1.508 59.505 58.100 -0.171 0.000 1.113 47 Y CB -0.534 37.755 38.460 -0.284 0.000 0.981 47 Y HN 0.286 nan 8.280 nan 0.000 0.487 48 H N -1.352 117.768 119.070 0.084 0.000 2.456 48 H HA -0.022 4.532 4.556 -0.003 0.000 0.296 48 H C -0.343 174.456 175.328 -0.882 0.000 1.079 48 H CA 1.277 57.084 56.048 -0.401 0.000 1.322 48 H CB -0.320 29.112 29.762 -0.549 0.000 1.388 48 H HN 0.247 nan 8.280 nan 0.000 0.538 49 F N -0.629 119.446 119.950 0.208 0.000 2.771 49 F HA 0.418 4.942 4.527 -0.004 0.000 0.365 49 F C 0.966 176.883 175.800 0.195 0.000 1.169 49 F CA -0.532 57.567 58.000 0.164 0.000 1.093 49 F CB 1.162 40.253 39.000 0.151 0.000 1.363 49 F HN -0.086 nan 8.300 nan 0.000 0.496 50 A N 1.480 124.412 122.820 0.187 0.000 1.842 50 A HA -0.107 4.211 4.320 -0.004 0.000 0.217 50 A C 1.512 179.204 177.584 0.180 0.000 1.206 50 A CA 2.196 54.294 52.037 0.102 0.000 0.630 50 A CB -0.868 18.145 19.000 0.022 0.000 0.839 50 A HN 0.596 nan 8.150 nan 0.000 0.447 51 T N -3.766 110.907 114.554 0.197 0.000 2.881 51 T HA 0.461 4.809 4.350 -0.004 0.000 0.278 51 T C 0.906 175.757 174.700 0.252 0.000 0.982 51 T CA -0.085 62.136 62.100 0.200 0.000 0.989 51 T CB 1.087 70.020 68.868 0.108 0.000 1.058 51 T HN 0.287 nan 8.240 nan 0.000 0.529 52 L N 0.485 121.828 121.223 0.200 0.000 2.093 52 L HA 0.081 4.419 4.340 -0.004 0.000 0.208 52 L C 1.855 178.709 176.870 -0.027 0.000 1.085 52 L CA 1.826 56.686 54.840 0.034 0.000 0.755 52 L CB -1.186 40.899 42.059 0.044 0.000 0.904 52 L HN 0.714 nan 8.230 nan 0.000 0.435 53 D N -0.062 120.346 120.400 0.014 0.000 2.123 53 D HA -0.197 4.441 4.640 -0.004 0.000 0.196 53 D C 1.780 178.073 176.300 -0.012 0.000 0.992 53 D CA 1.440 55.435 54.000 -0.007 0.000 0.833 53 D CB -0.188 40.619 40.800 0.011 0.000 0.954 53 D HN 0.376 nan 8.370 nan 0.000 0.455 54 D N 0.092 120.519 120.400 0.045 0.000 2.116 54 D HA -0.142 4.496 4.640 -0.004 0.000 0.193 54 D C 2.279 178.535 176.300 -0.072 0.000 0.998 54 D CA 0.385 54.445 54.000 0.100 0.000 0.836 54 D CB -0.407 40.552 40.800 0.266 0.000 0.951 54 D HN 0.214 nan 8.370 nan 0.000 0.449 55 L N 0.072 121.180 121.223 -0.192 0.000 1.976 55 L HA -0.197 4.140 4.340 -0.004 0.000 0.209 55 L C 2.577 179.218 176.870 -0.382 0.000 1.071 55 L CA 1.070 55.607 54.840 -0.504 0.000 0.746 55 L CB -0.191 41.621 42.059 -0.413 0.000 0.890 55 L HN 0.068 nan 8.230 nan 0.000 0.432 56 M N -1.288 118.179 119.600 -0.223 0.000 2.115 56 M HA -0.282 4.196 4.480 -0.004 0.000 0.258 56 M C 2.213 178.430 176.300 -0.137 0.000 1.071 56 M CA 1.923 57.128 55.300 -0.159 0.000 1.100 56 M CB -0.877 31.653 32.600 -0.116 0.000 1.292 56 M HN 0.116 nan 8.290 nan 0.000 0.415 57 V N 0.709 120.559 119.914 -0.106 0.000 2.313 57 V HA -0.352 3.766 4.120 -0.004 0.000 0.253 57 V C 2.639 178.701 176.094 -0.054 0.000 1.070 57 V CA 2.189 64.450 62.300 -0.066 0.000 1.057 57 V CB -1.483 30.324 31.823 -0.026 0.000 0.653 57 V HN 0.587 nan 8.190 nan 0.000 0.450 58 A N -0.020 122.731 122.820 -0.116 0.000 1.821 58 A HA -0.131 4.187 4.320 -0.004 0.000 0.215 58 A C 2.491 180.027 177.584 -0.079 0.000 1.216 58 A CA 2.511 54.483 52.037 -0.109 0.000 0.615 58 A CB -1.342 17.451 19.000 -0.345 0.000 0.862 58 A HN 0.628 nan 8.150 nan 0.000 0.450 59 A N -0.697 122.029 122.820 -0.156 0.000 1.869 59 A HA -0.178 4.140 4.320 -0.004 0.000 0.218 59 A C 2.073 179.680 177.584 0.038 0.000 1.203 59 A CA 2.071 54.068 52.037 -0.068 0.000 0.638 59 A CB -0.825 18.113 19.000 -0.104 0.000 0.831 59 A HN 0.463 nan 8.150 nan 0.000 0.450 60 L N -0.670 120.575 121.223 0.037 0.000 2.079 60 L HA -0.164 4.174 4.340 -0.004 0.000 0.210 60 L C 2.582 179.654 176.870 0.337 0.000 1.081 60 L CA 2.256 57.191 54.840 0.158 0.000 0.752 60 L CB -1.351 40.677 42.059 -0.052 0.000 0.896 60 L HN 0.573 nan 8.230 nan 0.000 0.433 61 R N 0.002 120.620 120.500 0.197 0.000 2.092 61 R HA -0.158 4.180 4.340 -0.004 0.000 0.231 61 R C 1.848 178.276 176.300 0.212 0.000 1.119 61 R CA 0.997 57.247 56.100 0.250 0.000 0.970 61 R CB -0.011 30.368 30.300 0.132 0.000 0.864 61 R HN 0.351 nan 8.270 nan 0.000 0.440 62 Q N -0.708 119.172 119.800 0.133 0.000 2.239 62 Q HA 0.108 4.446 4.340 -0.004 0.000 0.219 62 Q C 0.226 176.264 176.000 0.063 0.000 0.901 62 Q CA 0.086 55.936 55.803 0.079 0.000 0.949 62 Q CB 0.649 29.420 28.738 0.054 0.000 1.038 62 Q HN 0.423 nan 8.270 nan 0.000 0.458 63 A N -0.051 122.829 122.820 0.101 0.000 2.026 63 A HA 0.094 4.412 4.320 -0.004 0.000 0.198 63 A C 0.547 178.033 177.584 -0.164 0.000 1.390 63 A CA -0.142 51.917 52.037 0.037 0.000 0.915 63 A CB 0.148 19.256 19.000 0.181 0.000 0.974 63 A HN 0.529 nan 8.150 nan 0.000 0.477 64 N N 1.163 119.693 118.700 -0.283 0.000 2.780 64 N HA -0.189 4.549 4.740 -0.004 0.000 0.296 64 N C 0.478 175.570 175.510 -0.697 0.000 1.074 64 N CA 1.269 53.917 53.050 -0.670 0.000 0.806 64 N CB -0.251 38.058 38.487 -0.295 0.000 0.966 64 N HN 0.761 nan 8.380 nan 0.000 0.585 65 E N -0.364 119.194 120.200 -1.070 0.000 3.018 65 E HA 0.459 4.807 4.350 -0.004 0.000 0.293 65 E C 1.756 177.982 176.600 -0.625 0.000 0.886 65 E CA -0.186 55.844 56.400 -0.616 0.000 1.132 65 E CB -0.377 29.104 29.700 -0.365 0.000 2.610 65 E HN 0.284 nan 8.360 nan 0.000 0.572 66 G N 0.555 109.099 108.800 -0.428 0.000 3.639 66 G HA2 -0.408 3.550 3.960 -0.004 0.000 0.224 66 G HA3 -0.408 3.550 3.960 -0.004 0.000 0.224 66 G C 0.789 175.665 174.900 -0.040 0.000 1.339 66 G CA 1.373 46.502 45.100 0.047 0.000 0.933 66 G HN 0.500 nan 8.290 nan 0.000 0.568 67 F N -1.659 117.923 119.950 -0.614 0.000 1.974 67 F HA 0.244 4.769 4.527 -0.003 0.000 0.439 67 F C 1.840 177.345 175.800 -0.492 0.000 0.875 67 F CA 1.240 58.664 58.000 -0.960 0.000 1.465 67 F CB -1.069 37.439 39.000 -0.819 0.000 2.215 67 F HN 0.952 nan 8.300 nan 0.000 0.335 68 A N 1.350 123.979 122.820 -0.319 0.000 2.019 68 A HA -0.044 4.274 4.320 -0.004 0.000 0.219 68 A C 2.130 179.516 177.584 -0.329 0.000 1.164 68 A CA 1.696 53.557 52.037 -0.293 0.000 0.644 68 A CB -0.456 18.470 19.000 -0.124 0.000 0.805 68 A HN 0.334 nan 8.150 nan 0.000 0.449 69 R N -0.488 119.809 120.500 -0.338 0.000 2.062 69 R HA -0.033 4.305 4.340 -0.004 0.000 0.229 69 R C 2.176 178.320 176.300 -0.261 0.000 1.128 69 R CA 1.301 57.240 56.100 -0.268 0.000 0.960 69 R CB -1.394 28.756 30.300 -0.250 0.000 0.855 69 R HN 0.401 nan 8.270 nan 0.000 0.432 70 V N 1.128 120.824 119.914 -0.363 0.000 2.220 70 V HA -0.269 3.849 4.120 -0.004 0.000 0.250 70 V C 2.610 178.594 176.094 -0.184 0.000 1.056 70 V CA 2.157 64.295 62.300 -0.270 0.000 1.016 70 V CB -0.706 30.810 31.823 -0.513 0.000 0.639 70 V HN 0.045 nan 8.190 nan 0.000 0.446 71 V N 0.358 119.955 119.914 -0.528 0.000 2.439 71 V HA -0.320 3.797 4.120 -0.004 0.000 0.253 71 V C 2.580 178.580 176.094 -0.157 0.000 1.074 71 V CA 2.057 64.126 62.300 -0.385 0.000 1.076 71 V CB -1.350 30.148 31.823 -0.542 0.000 0.664 71 V HN 0.607 nan 8.190 nan 0.000 0.461 72 A N -0.400 122.320 122.820 -0.167 0.000 2.067 72 A HA 0.124 4.442 4.320 -0.004 0.000 0.219 72 A C 2.244 179.770 177.584 -0.097 0.000 1.158 72 A CA 1.556 53.522 52.037 -0.119 0.000 0.661 72 A CB -0.388 18.535 19.000 -0.128 0.000 0.801 72 A HN 0.596 nan 8.150 nan 0.000 0.452 73 A N -1.257 121.510 122.820 -0.089 0.000 2.195 73 A HA 0.223 4.541 4.320 -0.004 0.000 0.210 73 A C 0.328 177.697 177.584 -0.357 0.000 1.165 73 A CA 0.106 52.024 52.037 -0.198 0.000 0.806 73 A CB -0.279 18.579 19.000 -0.237 0.000 0.847 73 A HN 0.532 nan 8.150 nan 0.000 0.482 74 H N 0.068 119.070 119.070 -0.113 0.000 2.683 74 H HA 0.268 4.824 4.556 -0.002 0.000 0.270 74 H C -1.827 173.456 175.328 -0.075 0.000 1.201 74 H CA -1.948 54.049 56.048 -0.085 0.000 1.277 74 H CB 0.829 30.537 29.762 -0.090 0.000 1.400 74 H HN 0.184 nan 8.280 nan 0.000 0.504 75 P HA -0.186 nan 4.420 nan 0.000 0.222 75 P C 1.329 178.631 177.300 0.004 0.000 1.147 75 P CA 1.026 64.116 63.100 -0.015 0.000 0.790 75 P CB 0.354 32.034 31.700 -0.033 0.000 0.780 76 A N 0.139 122.975 122.820 0.026 0.000 1.986 76 A HA -0.179 4.139 4.320 -0.004 0.000 0.220 76 A C 2.184 179.780 177.584 0.020 0.000 1.171 76 A CA 1.367 53.421 52.037 0.028 0.000 0.640 76 A CB -1.413 17.617 19.000 0.049 0.000 0.811 76 A HN 0.094 nan 8.150 nan 0.000 0.451 77 L N 0.469 121.704 121.223 0.020 0.000 2.046 77 L HA -0.124 4.214 4.340 -0.004 0.000 0.208 77 L C 2.926 179.792 176.870 -0.007 0.000 1.077 77 L CA 2.508 57.348 54.840 0.000 0.000 0.747 77 L CB -1.031 41.013 42.059 -0.025 0.000 0.896 77 L HN 0.617 nan 8.230 nan 0.000 0.432 78 S N -2.074 113.620 115.700 -0.011 0.000 2.458 78 S HA -0.048 4.420 4.470 -0.004 0.000 0.223 78 S C 0.948 175.543 174.600 -0.008 0.000 1.019 78 S CA -0.202 57.990 58.200 -0.013 0.000 0.937 78 S CB -0.461 62.726 63.200 -0.020 0.000 0.788 78 S HN 0.454 nan 8.310 nan 0.000 0.511 79 D N 4.719 125.116 120.400 -0.005 0.000 2.661 79 D HA -0.002 4.636 4.640 -0.004 0.000 0.244 79 D C -0.952 175.347 176.300 -0.001 0.000 1.196 79 D CA -1.152 52.847 54.000 -0.003 0.000 0.881 79 D CB 1.010 41.811 40.800 0.000 0.000 1.141 79 D HN 0.155 nan 8.370 nan 0.000 0.530 80 P HA -0.194 nan 4.420 nan 0.000 0.218 80 P C 0.355 177.656 177.300 0.001 0.000 1.146 80 P CA 1.336 64.435 63.100 -0.001 0.000 0.813 80 P CB 0.040 31.739 31.700 -0.002 0.000 0.778 81 E N -1.266 118.935 120.200 0.001 0.000 2.989 81 E HA 0.555 4.903 4.350 -0.004 0.000 0.207 81 E C -0.049 176.554 176.600 0.005 0.000 0.989 81 E CA -0.829 55.573 56.400 0.003 0.000 1.186 81 E CB 0.384 30.085 29.700 0.002 0.000 1.141 81 E HN 0.020 nan 8.360 nan 0.000 0.454 82 A N 0.690 123.514 122.820 0.006 0.000 2.261 82 A HA 0.409 4.727 4.320 -0.004 0.000 0.323 82 A C -0.667 176.923 177.584 0.010 0.000 1.107 82 A CA -0.687 51.355 52.037 0.009 0.000 0.883 82 A CB 0.930 19.937 19.000 0.011 0.000 1.251 82 A HN 0.285 nan 8.150 nan 0.000 0.502 83 D N 0.012 120.420 120.400 0.013 0.000 2.339 83 D HA 0.272 4.910 4.640 -0.004 0.000 0.241 83 D C 0.905 177.215 176.300 0.016 0.000 1.183 83 D CA -0.438 53.570 54.000 0.013 0.000 0.859 83 D CB 0.669 41.478 40.800 0.014 0.000 1.067 83 D HN 0.273 nan 8.370 nan 0.000 0.484 84 L N 4.005 125.236 121.223 0.014 0.000 1.989 84 L HA -0.150 4.188 4.340 -0.004 0.000 0.211 84 L C 2.161 179.045 176.870 0.024 0.000 1.071 84 L CA 2.365 57.215 54.840 0.017 0.000 0.749 84 L CB -1.164 40.904 42.059 0.014 0.000 0.890 84 L HN 0.621 nan 8.230 nan 0.000 0.431 85 S N -1.055 114.656 115.700 0.019 0.000 2.355 85 S HA -0.083 4.385 4.470 -0.004 0.000 0.222 85 S C 2.160 176.778 174.600 0.030 0.000 1.031 85 S CA 0.822 59.035 58.200 0.020 0.000 0.993 85 S CB -1.721 61.481 63.200 0.004 0.000 0.859 85 S HN 0.488 nan 8.310 nan 0.000 0.453 86 G N 2.305 111.120 108.800 0.025 0.000 2.514 86 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.217 86 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.217 86 G C 1.504 176.431 174.900 0.045 0.000 1.198 86 G CA 1.098 46.218 45.100 0.033 0.000 0.780 86 G HN 0.514 nan 8.290 nan 0.000 0.565 87 E N 0.262 120.485 120.200 0.038 0.000 2.077 87 E HA -0.023 4.325 4.350 -0.004 0.000 0.193 87 E C 2.617 179.244 176.600 0.044 0.000 0.989 87 E CA 0.274 56.696 56.400 0.038 0.000 0.800 87 E CB -0.480 29.237 29.700 0.028 0.000 0.746 87 E HN 0.427 nan 8.360 nan 0.000 0.452 88 L N 0.515 121.772 121.223 0.055 0.000 2.012 88 L HA -0.216 4.122 4.340 -0.004 0.000 0.210 88 L C 2.412 179.362 176.870 0.132 0.000 1.073 88 L CA 1.415 56.310 54.840 0.092 0.000 0.748 88 L CB -0.365 41.749 42.059 0.091 0.000 0.891 88 L HN 0.085 nan 8.230 nan 0.000 0.431 89 A N -0.488 122.406 122.820 0.123 0.000 1.877 89 A HA -0.257 4.061 4.320 -0.004 0.000 0.216 89 A C 2.409 180.125 177.584 0.220 0.000 1.186 89 A CA 1.647 53.797 52.037 0.188 0.000 0.620 89 A CB -0.632 18.444 19.000 0.125 0.000 0.822 89 A HN 0.349 nan 8.150 nan 0.000 0.443 90 R N -0.075 120.508 120.500 0.138 0.000 2.081 90 R HA -0.097 4.241 4.340 -0.004 0.000 0.235 90 R C 1.969 178.310 176.300 0.068 0.000 1.131 90 R CA 1.943 58.110 56.100 0.113 0.000 0.960 90 R CB -0.618 29.728 30.300 0.076 0.000 0.856 90 R HN 0.368 nan 8.270 nan 0.000 0.436 91 V N 1.546 121.477 119.914 0.027 0.000 2.453 91 V HA -0.195 3.923 4.120 -0.004 0.000 0.247 91 V C 2.537 178.688 176.094 0.094 0.000 1.048 91 V CA 1.163 63.423 62.300 -0.066 0.000 1.049 91 V CB -0.485 31.210 31.823 -0.214 0.000 0.672 91 V HN 0.321 nan 8.190 nan 0.000 0.457 92 L N 0.537 121.855 121.223 0.158 0.000 2.017 92 L HA -0.119 4.219 4.340 -0.004 0.000 0.208 92 L C 2.513 179.279 176.870 -0.173 0.000 1.073 92 L CA 2.090 56.985 54.840 0.092 0.000 0.745 92 L CB -0.994 41.096 42.059 0.050 0.000 0.894 92 L HN 0.457 nan 8.230 nan 0.000 0.432 93 G N -0.759 107.872 108.800 -0.283 0.000 2.469 93 G HA2 -0.356 3.601 3.960 -0.004 0.000 0.219 93 G HA3 -0.356 3.601 3.960 -0.004 0.000 0.219 93 G C 1.404 176.216 174.900 -0.146 0.000 1.150 93 G CA 0.969 45.816 45.100 -0.421 0.000 0.763 93 G HN 0.513 nan 8.290 nan 0.000 0.561 94 E N -0.797 119.403 120.200 -0.000 0.000 2.153 94 E HA -0.128 4.220 4.350 -0.004 0.000 0.194 94 E C 1.985 178.677 176.600 0.153 0.000 0.988 94 E CA 0.581 57.021 56.400 0.066 0.000 0.811 94 E CB -0.285 29.458 29.700 0.073 0.000 0.746 94 E HN 0.731 nan 8.360 nan 0.000 0.466 95 W N 0.439 121.695 121.300 -0.073 0.000 2.409 95 W HA -0.137 4.520 4.660 -0.005 0.000 0.299 95 W C 1.405 177.844 176.519 -0.133 0.000 1.203 95 W CA 0.705 58.027 57.345 -0.039 0.000 1.298 95 W CB 0.138 29.609 29.460 0.018 0.000 1.127 95 W HN 0.100 nan 8.180 nan 0.000 0.528 96 L N 0.258 121.339 121.223 -0.237 0.000 2.253 96 L HA 0.238 4.575 4.340 -0.004 0.000 0.205 96 L C 1.658 178.383 176.870 -0.241 0.000 1.078 96 L CA 0.389 55.004 54.840 -0.374 0.000 0.805 96 L CB -1.246 40.553 42.059 -0.434 0.000 0.963 96 L HN -0.196 nan 8.230 nan 0.000 0.459 97 G N 0.128 108.826 108.800 -0.169 0.000 2.378 97 G HA2 0.391 4.349 3.960 -0.004 0.000 0.255 97 G HA3 0.391 4.349 3.960 -0.004 0.000 0.255 97 G C 0.435 175.299 174.900 -0.061 0.000 1.270 97 G CA 0.329 45.381 45.100 -0.079 0.000 0.876 97 G HN 0.356 nan 8.290 nan 0.000 0.521 98 G N 1.939 110.708 108.800 -0.052 0.000 2.675 98 G HA2 0.215 4.173 3.960 -0.004 0.000 0.196 98 G HA3 0.215 4.173 3.960 -0.004 0.000 0.196 98 G C -0.036 174.824 174.900 -0.067 0.000 0.679 98 G CA 0.566 45.641 45.100 -0.042 0.000 0.886 98 G HN 1.761 nan 8.290 nan 0.000 0.320 99 D N -0.185 120.165 120.400 -0.082 0.000 5.989 99 D HA -0.152 4.486 4.640 -0.004 0.000 0.236 99 D C 0.888 177.070 176.300 -0.196 0.000 1.693 99 D CA 1.022 54.958 54.000 -0.107 0.000 1.470 99 D CB -0.113 40.644 40.800 -0.071 0.000 0.653 99 D HN 0.818 nan 8.370 nan 0.000 0.358 100 R N 2.221 122.589 120.500 -0.220 0.000 2.633 100 R HA 0.197 4.535 4.340 -0.004 0.000 0.348 100 R C 1.461 177.573 176.300 -0.314 0.000 1.100 100 R CA 0.137 56.036 56.100 -0.335 0.000 1.068 100 R CB 0.442 30.579 30.300 -0.272 0.000 1.351 100 R HN 0.322 nan 8.270 nan 0.000 0.575 101 T N -0.611 113.801 114.554 -0.237 0.000 2.812 101 T HA -0.081 4.267 4.350 -0.004 0.000 0.264 101 T C 1.906 176.509 174.700 -0.161 0.000 1.042 101 T CA 1.580 63.589 62.100 -0.151 0.000 1.140 101 T CB -0.038 68.782 68.868 -0.080 0.000 0.870 101 T HN 0.503 nan 8.240 nan 0.000 0.445 102 G N 1.443 110.073 108.800 -0.282 0.000 2.433 102 G HA2 -0.169 3.789 3.960 -0.004 0.000 0.216 102 G HA3 -0.169 3.789 3.960 -0.004 0.000 0.216 102 G C 1.708 176.443 174.900 -0.276 0.000 1.186 102 G CA 0.966 45.956 45.100 -0.184 0.000 0.779 102 G HN 0.423 nan 8.290 nan 0.000 0.543 103 V N 0.864 120.212 119.914 -0.944 0.000 2.282 103 V HA -0.244 3.874 4.120 -0.004 0.000 0.249 103 V C 2.632 178.626 176.094 -0.166 0.000 1.057 103 V CA 2.408 64.341 62.300 -0.612 0.000 1.032 103 V CB -0.749 30.517 31.823 -0.929 0.000 0.645 103 V HN 0.456 nan 8.190 nan 0.000 0.447 104 E N -0.216 119.870 120.200 -0.190 0.000 2.038 104 E HA -0.267 4.081 4.350 -0.004 0.000 0.195 104 E C 2.157 178.789 176.600 0.055 0.000 1.000 104 E CA 1.600 57.967 56.400 -0.056 0.000 0.803 104 E CB -0.316 29.336 29.700 -0.079 0.000 0.750 104 E HN 0.424 nan 8.360 nan 0.000 0.448 105 L N 1.639 122.906 121.223 0.073 0.000 2.013 105 L HA -0.246 4.092 4.340 -0.004 0.000 0.212 105 L C 2.201 179.162 176.870 0.152 0.000 1.073 105 L CA 2.062 56.982 54.840 0.134 0.000 0.753 105 L CB -0.431 41.754 42.059 0.210 0.000 0.890 105 L HN 0.115 nan 8.230 nan 0.000 0.432 106 E N -1.985 118.397 120.200 0.304 0.000 2.204 106 E HA -0.235 4.113 4.350 -0.004 0.000 0.194 106 E C 1.277 177.709 176.600 -0.280 0.000 0.989 106 E CA 0.800 57.291 56.400 0.152 0.000 0.824 106 E CB -0.126 29.862 29.700 0.480 0.000 0.756 106 E HN 0.640 nan 8.360 nan 0.000 0.477 107 Y N 0.164 120.369 120.300 -0.158 0.000 2.461 107 Y HA 0.141 4.689 4.550 -0.004 0.000 0.277 107 Y C 1.695 177.564 175.900 -0.052 0.000 1.182 107 Y CA 0.402 58.450 58.100 -0.086 0.000 1.276 107 Y CB 0.341 38.811 38.460 0.016 0.000 1.087 107 Y HN 0.169 nan 8.280 nan 0.000 0.519 108 E N -0.699 119.496 120.200 -0.009 0.000 2.372 108 E HA -0.006 4.342 4.350 -0.004 0.000 0.201 108 E C 1.939 178.476 176.600 -0.105 0.000 0.938 108 E CA 0.108 56.493 56.400 -0.024 0.000 0.944 108 E CB 0.127 29.818 29.700 -0.015 0.000 0.937 108 E HN 0.402 nan 8.360 nan 0.000 0.495 109 L N 0.609 121.684 121.223 -0.246 0.000 2.017 109 L HA -0.157 4.181 4.340 -0.004 0.000 0.208 109 L C 1.904 178.687 176.870 -0.145 0.000 1.073 109 L CA 1.499 56.128 54.840 -0.352 0.000 0.745 109 L CB -0.344 41.254 42.059 -0.769 0.000 0.894 109 L HN 0.374 nan 8.230 nan 0.000 0.432 110 Y N -0.549 119.622 120.300 -0.215 0.000 2.333 110 Y HA -0.301 4.247 4.550 -0.003 0.000 0.290 110 Y C 2.509 178.333 175.900 -0.127 0.000 1.144 110 Y CA 0.388 58.370 58.100 -0.197 0.000 1.228 110 Y CB 0.087 38.374 38.460 -0.289 0.000 0.985 110 Y HN 0.321 nan 8.280 nan 0.000 0.542 111 L N 0.255 121.508 121.223 0.050 0.000 1.938 111 L HA -0.183 4.154 4.340 -0.004 0.000 0.212 111 L C 2.683 179.554 176.870 0.000 0.000 1.085 111 L CA 1.720 56.576 54.840 0.027 0.000 0.760 111 L CB -0.791 41.280 42.059 0.019 0.000 0.888 111 L HN 0.129 nan 8.230 nan 0.000 0.433 112 A N 0.103 122.909 122.820 -0.023 0.000 1.927 112 A HA -0.313 4.005 4.320 -0.004 0.000 0.220 112 A C 2.441 180.005 177.584 -0.033 0.000 1.185 112 A CA 2.315 54.331 52.037 -0.034 0.000 0.639 112 A CB -1.365 17.601 19.000 -0.057 0.000 0.820 112 A HN 0.747 nan 8.150 nan 0.000 0.451 113 A N -0.608 122.192 122.820 -0.033 0.000 1.986 113 A HA -0.121 4.197 4.320 -0.004 0.000 0.220 113 A C 2.130 179.698 177.584 -0.027 0.000 1.171 113 A CA 1.937 53.955 52.037 -0.032 0.000 0.640 113 A CB -0.622 18.369 19.000 -0.017 0.000 0.811 113 A HN 0.929 nan 8.150 nan 0.000 0.451 114 L N 0.696 121.907 121.223 -0.020 0.000 2.017 114 L HA -0.162 4.175 4.340 -0.004 0.000 0.208 114 L C 2.410 179.270 176.870 -0.017 0.000 1.073 114 L CA 2.651 57.479 54.840 -0.020 0.000 0.745 114 L CB -0.460 41.592 42.059 -0.012 0.000 0.894 114 L HN 0.573 nan 8.230 nan 0.000 0.432 115 R N -0.968 119.524 120.500 -0.014 0.000 2.317 115 R HA 0.198 4.536 4.340 -0.004 0.000 0.208 115 R C 0.059 176.352 176.300 -0.013 0.000 0.914 115 R CA 0.051 56.144 56.100 -0.011 0.000 1.060 115 R CB -0.028 30.267 30.300 -0.008 0.000 1.015 115 R HN 0.212 nan 8.270 nan 0.000 0.498 116 R N 1.299 121.788 120.500 -0.018 0.000 2.721 116 R HA 0.217 4.555 4.340 -0.004 0.000 0.272 116 R C -2.162 174.125 176.300 -0.023 0.000 1.721 116 R CA -1.664 54.425 56.100 -0.019 0.000 1.325 116 R CB 1.634 31.921 30.300 -0.022 0.000 1.271 116 R HN -0.019 nan 8.270 nan 0.000 0.556 117 P HA -0.313 nan 4.420 nan 0.000 0.218 117 P C 1.054 178.343 177.300 -0.019 0.000 1.150 117 P CA 1.657 64.745 63.100 -0.019 0.000 0.841 117 P CB 0.360 32.052 31.700 -0.014 0.000 0.784 118 A N -0.508 122.303 122.820 -0.016 0.000 2.139 118 A HA -0.132 4.186 4.320 -0.004 0.000 0.221 118 A C 2.259 179.828 177.584 -0.025 0.000 1.159 118 A CA 1.294 53.324 52.037 -0.013 0.000 0.662 118 A CB -1.376 17.620 19.000 -0.007 0.000 0.796 118 A HN 0.251 nan 8.150 nan 0.000 0.463 119 L N -1.744 119.455 121.223 -0.039 0.000 2.616 119 L HA 0.077 4.415 4.340 -0.004 0.000 0.229 119 L C 2.289 179.123 176.870 -0.060 0.000 1.110 119 L CA -0.251 54.550 54.840 -0.064 0.000 0.884 119 L CB -0.220 41.787 42.059 -0.086 0.000 1.115 119 L HN 0.196 nan 8.230 nan 0.000 0.481 120 R N 1.158 121.634 120.500 -0.041 0.000 2.103 120 R HA -0.141 4.197 4.340 -0.004 0.000 0.242 120 R C -0.351 175.932 176.300 -0.028 0.000 1.142 120 R CA 1.656 57.734 56.100 -0.037 0.000 0.960 120 R CB -1.825 28.456 30.300 -0.032 0.000 0.858 120 R HN 0.387 nan 8.270 nan 0.000 0.439 121 P HA -0.021 nan 4.420 nan 0.000 0.218 121 P C 1.607 178.914 177.300 0.012 0.000 1.152 121 P CA 0.918 64.019 63.100 0.002 0.000 0.826 121 P CB -0.059 31.646 31.700 0.008 0.000 0.790 122 V N 0.873 120.777 119.914 -0.018 0.000 2.515 122 V HA -0.167 3.951 4.120 -0.004 0.000 0.250 122 V C 2.889 178.929 176.094 -0.091 0.000 1.058 122 V CA 1.858 64.139 62.300 -0.032 0.000 1.064 122 V CB -1.667 30.099 31.823 -0.095 0.000 0.675 122 V HN 0.090 nan 8.190 nan 0.000 0.461 123 A N 0.414 123.177 122.820 -0.094 0.000 1.877 123 A HA -0.129 4.189 4.320 -0.004 0.000 0.216 123 A C 2.462 180.148 177.584 0.171 0.000 1.186 123 A CA 2.107 54.154 52.037 0.018 0.000 0.620 123 A CB -0.827 18.238 19.000 0.109 0.000 0.822 123 A HN 0.558 nan 8.150 nan 0.000 0.443 124 A N -0.331 122.541 122.820 0.087 0.000 1.902 124 A HA -0.196 4.122 4.320 -0.004 0.000 0.217 124 A C 1.922 179.598 177.584 0.153 0.000 1.181 124 A CA 1.697 53.789 52.037 0.091 0.000 0.623 124 A CB -0.576 18.448 19.000 0.040 0.000 0.818 124 A HN 0.646 nan 8.150 nan 0.000 0.443 125 E N -1.356 118.946 120.200 0.170 0.000 2.085 125 E HA -0.252 4.096 4.350 -0.004 0.000 0.194 125 E C 1.806 178.602 176.600 0.327 0.000 0.994 125 E CA 1.421 57.952 56.400 0.217 0.000 0.801 125 E CB -0.238 29.600 29.700 0.230 0.000 0.743 125 E HN 0.851 nan 8.360 nan 0.000 0.453 126 W N 0.612 121.955 121.300 0.072 0.000 2.354 126 W HA -0.083 4.576 4.660 -0.001 0.000 0.315 126 W C 2.569 179.144 176.519 0.093 0.000 1.206 126 W CA 1.120 58.508 57.345 0.072 0.000 1.290 126 W CB -1.045 28.459 29.460 0.074 0.000 1.152 126 W HN 0.068 nan 8.180 nan 0.000 0.489 127 A N -0.190 122.869 122.820 0.399 0.000 1.972 127 A HA -0.228 4.090 4.320 -0.004 0.000 0.219 127 A C 1.992 179.671 177.584 0.159 0.000 1.169 127 A CA 1.783 53.988 52.037 0.279 0.000 0.635 127 A CB -0.737 18.405 19.000 0.237 0.000 0.810 127 A HN 0.237 nan 8.150 nan 0.000 0.446 128 E N -0.227 120.052 120.200 0.133 0.000 2.160 128 E HA -0.301 4.047 4.350 -0.004 0.000 0.237 128 E C 2.137 178.764 176.600 0.044 0.000 1.069 128 E CA 2.025 58.471 56.400 0.076 0.000 0.950 128 E CB -1.083 28.659 29.700 0.070 0.000 0.832 128 E HN 0.477 nan 8.360 nan 0.000 0.496 129 G N 0.907 109.718 108.800 0.019 0.000 2.624 129 G HA2 -0.353 3.605 3.960 -0.004 0.000 0.221 129 G HA3 -0.353 3.605 3.960 -0.004 0.000 0.221 129 G C 1.808 176.694 174.900 -0.024 0.000 1.169 129 G CA 3.006 48.093 45.100 -0.022 0.000 0.771 129 G HN 0.390 nan 8.290 nan 0.000 0.598 130 V N -0.463 119.447 119.914 -0.006 0.000 2.343 130 V HA 0.050 4.168 4.120 -0.004 0.000 0.247 130 V C 2.779 178.894 176.094 0.035 0.000 1.051 130 V CA 2.299 64.605 62.300 0.010 0.000 1.036 130 V CB -1.389 30.494 31.823 0.099 0.000 0.654 130 V HN 0.363 nan 8.190 nan 0.000 0.451 131 G N -0.149 108.680 108.800 0.048 0.000 2.408 131 G HA2 -0.091 3.867 3.960 -0.004 0.000 0.217 131 G HA3 -0.091 3.867 3.960 -0.004 0.000 0.217 131 G C 1.734 176.646 174.900 0.021 0.000 1.150 131 G CA 1.233 46.356 45.100 0.039 0.000 0.776 131 G HN 0.901 nan 8.290 nan 0.000 0.542 132 A N 0.543 123.371 122.820 0.014 0.000 1.877 132 A HA 0.058 4.376 4.320 -0.004 0.000 0.216 132 A C 2.375 179.958 177.584 -0.003 0.000 1.186 132 A CA 1.501 53.541 52.037 0.004 0.000 0.620 132 A CB -0.484 18.515 19.000 -0.001 0.000 0.822 132 A HN 0.409 nan 8.150 nan 0.000 0.443 133 L N -0.428 120.789 121.223 -0.011 0.000 2.027 133 L HA -0.099 4.239 4.340 -0.004 0.000 0.206 133 L C 2.424 179.291 176.870 -0.005 0.000 1.074 133 L CA 1.202 56.032 54.840 -0.016 0.000 0.745 133 L CB -0.259 41.778 42.059 -0.036 0.000 0.898 133 L HN 0.415 nan 8.230 nan 0.000 0.433 134 L N -0.118 121.108 121.223 0.005 0.000 2.012 134 L HA -0.237 4.101 4.340 -0.004 0.000 0.210 134 L C 2.908 179.785 176.870 0.011 0.000 1.073 134 L CA 1.316 56.165 54.840 0.015 0.000 0.748 134 L CB -1.090 40.988 42.059 0.031 0.000 0.891 134 L HN 0.380 nan 8.230 nan 0.000 0.431 135 A N 0.292 123.119 122.820 0.011 0.000 1.892 135 A HA -0.250 4.068 4.320 -0.004 0.000 0.218 135 A C 2.572 180.159 177.584 0.004 0.000 1.188 135 A CA 2.106 54.148 52.037 0.008 0.000 0.631 135 A CB -0.821 18.184 19.000 0.008 0.000 0.822 135 A HN 0.435 nan 8.150 nan 0.000 0.447 136 A N -0.622 122.199 122.820 0.001 0.000 1.908 136 A HA -0.213 4.105 4.320 -0.004 0.000 0.218 136 A C 2.223 179.807 177.584 -0.000 0.000 1.181 136 A CA 2.191 54.227 52.037 -0.001 0.000 0.627 136 A CB -0.424 18.573 19.000 -0.005 0.000 0.818 136 A HN 0.483 nan 8.150 nan 0.000 0.445 137 R N -0.874 119.626 120.500 0.001 0.000 2.189 137 R HA -0.007 4.331 4.340 -0.004 0.000 0.218 137 R C 1.536 177.839 176.300 0.004 0.000 1.074 137 R CA 1.792 57.893 56.100 0.002 0.000 0.991 137 R CB -0.099 30.203 30.300 0.003 0.000 0.883 137 R HN 0.769 nan 8.270 nan 0.000 0.457 138 T N -3.695 110.862 114.554 0.005 0.000 1.910 138 T HA 0.260 4.608 4.350 -0.004 0.000 0.167 138 T C -0.762 173.941 174.700 0.005 0.000 0.725 138 T CA -0.314 61.789 62.100 0.006 0.000 0.928 138 T CB 0.386 69.259 68.868 0.008 0.000 3.095 138 T HN 0.119 nan 8.240 nan 0.000 0.393 139 D N 0.547 120.951 120.400 0.006 0.000 2.583 139 D HA 0.337 4.975 4.640 -0.004 0.000 0.248 139 D C -2.288 174.016 176.300 0.007 0.000 1.209 139 D CA -1.612 52.391 54.000 0.005 0.000 0.848 139 D CB 1.669 42.472 40.800 0.004 0.000 1.431 139 D HN 0.274 nan 8.370 nan 0.000 0.436 140 P HA -0.213 nan 4.420 nan 0.000 0.216 140 P C 1.302 178.606 177.300 0.007 0.000 1.150 140 P CA 1.484 64.588 63.100 0.007 0.000 0.843 140 P CB 0.103 31.806 31.700 0.005 0.000 0.787 141 T N -0.009 114.549 114.554 0.006 0.000 2.668 141 T HA -0.080 4.268 4.350 -0.004 0.000 0.262 141 T C 1.862 176.566 174.700 0.008 0.000 1.045 141 T CA 2.286 64.390 62.100 0.006 0.000 1.152 141 T CB -1.252 67.618 68.868 0.004 0.000 0.864 141 T HN 0.188 nan 8.240 nan 0.000 0.419 142 T N 1.845 116.404 114.554 0.008 0.000 2.918 142 T HA -0.025 4.323 4.350 -0.004 0.000 0.271 142 T C 2.091 176.800 174.700 0.014 0.000 1.104 142 T CA 0.985 63.091 62.100 0.010 0.000 1.114 142 T CB -0.336 68.537 68.868 0.008 0.000 0.855 142 T HN 0.405 nan 8.240 nan 0.000 0.518 143 A N 1.403 124.232 122.820 0.016 0.000 1.911 143 A HA 0.112 4.430 4.320 -0.004 0.000 0.212 143 A C 2.354 179.953 177.584 0.025 0.000 1.189 143 A CA 0.530 52.581 52.037 0.022 0.000 0.639 143 A CB -0.280 18.732 19.000 0.020 0.000 0.839 143 A HN 0.336 nan 8.150 nan 0.000 0.449 144 R N -0.115 120.395 120.500 0.018 0.000 2.105 144 R HA -0.102 4.236 4.340 -0.004 0.000 0.239 144 R C 2.424 178.734 176.300 0.018 0.000 1.135 144 R CA 1.196 57.305 56.100 0.015 0.000 0.967 144 R CB -0.425 29.879 30.300 0.006 0.000 0.861 144 R HN 0.517 nan 8.270 nan 0.000 0.442 145 A N 1.358 124.188 122.820 0.017 0.000 1.835 145 A HA -0.159 4.159 4.320 -0.004 0.000 0.215 145 A C 2.173 179.772 177.584 0.026 0.000 1.199 145 A CA 1.229 53.276 52.037 0.017 0.000 0.615 145 A CB -0.761 18.247 19.000 0.012 0.000 0.838 145 A HN 0.181 nan 8.150 nan 0.000 0.444 146 L N -0.285 120.956 121.223 0.030 0.000 2.051 146 L HA -0.227 4.111 4.340 -0.004 0.000 0.214 146 L C 2.492 179.399 176.870 0.062 0.000 1.076 146 L CA 1.445 56.310 54.840 0.043 0.000 0.758 146 L CB -0.716 41.371 42.059 0.048 0.000 0.890 146 L HN 0.271 nan 8.230 nan 0.000 0.433 147 V N -0.256 119.696 119.914 0.063 0.000 2.515 147 V HA -0.242 3.876 4.120 -0.004 0.000 0.250 147 V C 2.663 178.796 176.094 0.066 0.000 1.058 147 V CA 1.599 63.946 62.300 0.078 0.000 1.064 147 V CB -0.831 31.031 31.823 0.065 0.000 0.675 147 V HN 0.474 nan 8.190 nan 0.000 0.461 148 A N -0.181 122.666 122.820 0.044 0.000 1.841 148 A HA -0.164 4.154 4.320 -0.004 0.000 0.214 148 A C 2.463 180.082 177.584 0.059 0.000 1.195 148 A CA 1.937 53.997 52.037 0.037 0.000 0.611 148 A CB -0.911 18.103 19.000 0.023 0.000 0.835 148 A HN 0.301 nan 8.150 nan 0.000 0.443 149 V N 0.184 120.130 119.914 0.054 0.000 2.392 149 V HA -0.238 3.880 4.120 -0.004 0.000 0.249 149 V C 2.428 178.573 176.094 0.085 0.000 1.059 149 V CA 2.186 64.522 62.300 0.059 0.000 1.051 149 V CB -0.517 31.323 31.823 0.027 0.000 0.658 149 V HN 0.563 nan 8.190 nan 0.000 0.455 150 L N -0.129 121.147 121.223 0.089 0.000 1.989 150 L HA -0.207 4.130 4.340 -0.004 0.000 0.211 150 L C 2.430 179.396 176.870 0.160 0.000 1.071 150 L CA 2.309 57.207 54.840 0.098 0.000 0.749 150 L CB -0.838 41.273 42.059 0.085 0.000 0.890 150 L HN 0.339 nan 8.230 nan 0.000 0.431 151 D N -0.112 120.410 120.400 0.204 0.000 2.149 151 D HA -0.145 4.493 4.640 -0.004 0.000 0.198 151 D C 2.072 178.547 176.300 0.293 0.000 0.990 151 D CA 1.393 55.594 54.000 0.334 0.000 0.839 151 D CB -0.444 40.466 40.800 0.184 0.000 0.948 151 D HN 0.376 nan 8.370 nan 0.000 0.460 152 G N 0.706 109.612 108.800 0.177 0.000 2.404 152 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.215 152 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.215 152 G C 1.690 176.680 174.900 0.150 0.000 1.174 152 G CA 0.202 45.391 45.100 0.148 0.000 0.780 152 G HN 0.277 nan 8.290 nan 0.000 0.537 153 I N 0.301 120.965 120.570 0.157 0.000 2.567 153 I HA -0.159 4.009 4.170 -0.004 0.000 0.257 153 I C 2.410 178.602 176.117 0.125 0.000 1.184 153 I CA 0.291 61.704 61.300 0.188 0.000 1.451 153 I CB -0.146 37.989 38.000 0.225 0.000 1.089 153 I HN 0.199 nan 8.210 nan 0.000 0.441 154 C N -0.107 119.232 119.300 0.065 0.000 2.485 154 C HA 0.016 4.474 4.460 -0.004 0.000 0.277 154 C C 2.491 177.380 174.990 -0.168 0.000 1.376 154 C CA 0.090 59.025 59.018 -0.138 0.000 1.759 154 C CB -0.432 27.074 27.740 -0.389 0.000 1.970 154 C HN 0.403 nan 8.230 nan 0.000 0.509 155 L N 0.721 121.961 121.223 0.028 0.000 2.068 155 L HA -0.062 4.276 4.340 -0.004 0.000 0.204 155 L C 2.657 179.541 176.870 0.024 0.000 1.076 155 L CA 1.559 56.434 54.840 0.059 0.000 0.753 155 L CB -1.791 40.362 42.059 0.157 0.000 0.910 155 L HN 0.384 nan 8.230 nan 0.000 0.439 156 Q N 0.040 119.866 119.800 0.045 0.000 2.325 156 Q HA -0.180 4.158 4.340 -0.004 0.000 0.211 156 Q C 1.922 177.923 176.000 0.003 0.000 0.988 156 Q CA 1.599 57.418 55.803 0.028 0.000 0.887 156 Q CB 0.222 28.988 28.738 0.048 0.000 0.915 156 Q HN 0.340 nan 8.270 nan 0.000 0.440 157 V N 0.062 119.974 119.914 -0.003 0.000 2.521 157 V HA -0.120 3.998 4.120 -0.004 0.000 0.239 157 V C 2.327 178.385 176.094 -0.059 0.000 1.053 157 V CA 0.647 62.936 62.300 -0.019 0.000 1.073 157 V CB -0.295 31.531 31.823 0.006 0.000 0.746 157 V HN 0.240 nan 8.190 nan 0.000 0.476 158 L N 0.036 121.198 121.223 -0.102 0.000 2.353 158 L HA -0.169 4.168 4.340 -0.004 0.000 0.220 158 L C 2.259 179.097 176.870 -0.054 0.000 1.133 158 L CA 1.595 56.369 54.840 -0.110 0.000 0.798 158 L CB -0.497 41.466 42.059 -0.161 0.000 0.922 158 L HN 0.489 nan 8.230 nan 0.000 0.445 159 L N -1.648 119.557 121.223 -0.030 0.000 2.356 159 L HA 0.023 4.360 4.340 -0.004 0.000 0.193 159 L C 2.624 179.484 176.870 -0.017 0.000 1.087 159 L CA 1.233 56.065 54.840 -0.012 0.000 0.817 159 L CB -1.634 40.429 42.059 0.007 0.000 1.035 159 L HN 0.358 nan 8.230 nan 0.000 0.482 160 T N -3.980 110.563 114.554 -0.018 0.000 3.098 160 T HA -0.115 4.233 4.350 -0.004 0.000 0.266 160 T C 1.105 175.789 174.700 -0.027 0.000 1.145 160 T CA 1.011 63.098 62.100 -0.023 0.000 1.092 160 T CB -0.766 68.084 68.868 -0.030 0.000 0.908 160 T HN 0.837 nan 8.240 nan 0.000 0.526 161 D N 1.620 122.002 120.400 -0.030 0.000 3.059 161 D HA -0.195 4.442 4.640 -0.004 0.000 0.222 161 D C 0.441 176.723 176.300 -0.030 0.000 1.185 161 D CA 1.503 55.483 54.000 -0.034 0.000 0.904 161 D CB -1.733 39.048 40.800 -0.030 0.000 1.122 161 D HN 0.863 nan 8.370 nan 0.000 0.410 162 T N -3.839 110.697 114.554 -0.029 0.000 2.689 162 T HA 0.482 4.830 4.350 -0.004 0.000 0.308 162 T C -1.205 173.488 174.700 -0.012 0.000 1.021 162 T CA -0.681 61.402 62.100 -0.028 0.000 0.973 162 T CB 0.767 69.607 68.868 -0.046 0.000 1.113 162 T HN -0.125 nan 8.240 nan 0.000 0.522 163 P HA 0.121 nan 4.420 nan 0.000 0.262 163 P C 0.087 177.455 177.300 0.112 0.000 1.339 163 P CA 0.239 63.360 63.100 0.036 0.000 0.706 163 P CB 0.009 31.722 31.700 0.022 0.000 1.424 164 Y N -2.161 118.126 120.300 -0.022 0.000 2.557 164 Y HA 0.227 4.775 4.550 -0.003 0.000 0.275 164 Y C -0.852 175.077 175.900 0.049 0.000 1.163 164 Y CA 0.209 58.313 58.100 0.005 0.000 1.086 164 Y CB -0.011 38.455 38.460 0.011 0.000 1.338 164 Y HN 0.137 nan 8.280 nan 0.000 0.534 165 D N 2.590 122.831 120.400 -0.266 0.000 3.278 165 D HA -0.240 4.398 4.640 -0.004 0.000 0.233 165 D C 1.008 176.975 176.300 -0.556 0.000 1.149 165 D CA 1.184 55.011 54.000 -0.288 0.000 0.957 165 D CB -0.631 40.050 40.800 -0.199 0.000 0.913 165 D HN 0.786 nan 8.370 nan 0.000 0.409 166 E N 1.478 121.412 120.200 -0.443 0.000 2.110 166 E HA -0.250 4.098 4.350 -0.004 0.000 0.193 166 E C 1.704 178.234 176.600 -0.117 0.000 0.988 166 E CA 1.559 57.793 56.400 -0.276 0.000 0.804 166 E CB 0.070 29.871 29.700 0.169 0.000 0.745 166 E HN 0.781 nan 8.360 nan 0.000 0.458 167 E N -0.604 119.562 120.200 -0.056 0.000 2.418 167 E HA -0.209 4.139 4.350 -0.004 0.000 0.197 167 E C 1.801 178.394 176.600 -0.012 0.000 1.026 167 E CA 0.703 57.093 56.400 -0.018 0.000 0.862 167 E CB -0.426 29.275 29.700 0.001 0.000 0.799 167 E HN 0.410 nan 8.360 nan 0.000 0.518 168 Y N 1.780 121.987 120.300 -0.156 0.000 2.138 168 Y HA 0.057 4.605 4.550 -0.004 0.000 0.286 168 Y C 2.547 178.384 175.900 -0.105 0.000 1.115 168 Y CA 1.467 59.487 58.100 -0.134 0.000 1.105 168 Y CB -0.922 37.429 38.460 -0.183 0.000 1.004 168 Y HN 0.054 nan 8.280 nan 0.000 0.494 169 A N 1.562 124.129 122.820 -0.421 0.000 1.884 169 A HA -0.311 4.007 4.320 -0.004 0.000 0.219 169 A C 2.468 179.915 177.584 -0.228 0.000 1.197 169 A CA 2.418 54.220 52.037 -0.392 0.000 0.637 169 A CB -1.174 17.796 19.000 -0.052 0.000 0.827 169 A HN 0.621 nan 8.150 nan 0.000 0.450 170 R N -0.309 120.125 120.500 -0.110 0.000 2.113 170 R HA -0.259 4.079 4.340 -0.004 0.000 0.244 170 R C 2.292 178.543 176.300 -0.082 0.000 1.142 170 R CA 2.256 58.324 56.100 -0.054 0.000 0.953 170 R CB -0.369 29.921 30.300 -0.017 0.000 0.860 170 R HN 0.773 nan 8.270 nan 0.000 0.438 171 E N -0.379 119.753 120.200 -0.112 0.000 2.072 171 E HA -0.135 4.213 4.350 -0.004 0.000 0.191 171 E C 1.920 178.443 176.600 -0.130 0.000 0.985 171 E CA 1.333 57.675 56.400 -0.096 0.000 0.801 171 E CB 0.127 29.785 29.700 -0.071 0.000 0.750 171 E HN 0.261 nan 8.360 nan 0.000 0.452 172 V N 1.727 121.495 119.914 -0.244 0.000 2.255 172 V HA -0.299 3.819 4.120 -0.004 0.000 0.247 172 V C 2.559 178.575 176.094 -0.130 0.000 1.051 172 V CA 1.716 63.877 62.300 -0.232 0.000 1.018 172 V CB -0.581 30.989 31.823 -0.422 0.000 0.641 172 V HN 0.346 nan 8.190 nan 0.000 0.445 173 L N -0.166 120.986 121.223 -0.119 0.000 1.990 173 L HA -0.232 4.106 4.340 -0.004 0.000 0.213 173 L C 2.651 179.500 176.870 -0.036 0.000 1.072 173 L CA 2.235 57.043 54.840 -0.053 0.000 0.755 173 L CB -1.411 40.632 42.059 -0.026 0.000 0.889 173 L HN 0.366 nan 8.230 nan 0.000 0.432 174 T N -0.576 113.955 114.554 -0.039 0.000 2.760 174 T HA -0.235 4.113 4.350 -0.004 0.000 0.269 174 T C 1.958 176.645 174.700 -0.021 0.000 1.047 174 T CA 1.397 63.482 62.100 -0.024 0.000 1.139 174 T CB -0.270 68.583 68.868 -0.024 0.000 0.855 174 T HN 0.345 nan 8.240 nan 0.000 0.471 175 R N 0.388 120.870 120.500 -0.030 0.000 2.090 175 R HA 0.121 4.459 4.340 -0.004 0.000 0.228 175 R C 2.460 178.751 176.300 -0.014 0.000 1.110 175 R CA 0.883 56.970 56.100 -0.021 0.000 0.973 175 R CB -0.472 29.813 30.300 -0.025 0.000 0.869 175 R HN 0.377 nan 8.270 nan 0.000 0.440 176 L N 0.642 121.856 121.223 -0.015 0.000 2.093 176 L HA -0.050 4.288 4.340 -0.004 0.000 0.208 176 L C 1.376 178.245 176.870 -0.002 0.000 1.085 176 L CA 0.797 55.634 54.840 -0.006 0.000 0.755 176 L CB -0.291 41.766 42.059 -0.004 0.000 0.904 176 L HN 0.075 nan 8.230 nan 0.000 0.435 177 I N 0.000 120.568 120.570 -0.003 0.000 2.984 177 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 177 I CA 0.000 61.300 61.300 0.001 0.000 1.566 177 I CB 0.000 38.001 38.000 0.002 0.000 1.214 177 I HN 0.000 nan 8.210 nan 0.000 0.494