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 3kdq_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXYLAEALAQ RVEAQRRYSE LNQLLLDVAK VQEGDQPAEN PHEILTELEE DATA SEQUENCE LTTRINDLVR RINRTNSVTE FSEGXTLADA LSVRDALLKK RTLYSDLADQ DATA SEQUENCE LTSRQDRYSR SEIKYVATXD AREIRKKADL AAKEYRQLDV DIQRLNWQTE DATA SEQUENCE LQ 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.542 177.584 -0.070 0.000 1.274 0 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 0 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 3 L N 2.453 123.685 121.223 0.015 0.000 2.089 3 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 3 L C 1.980 178.712 176.870 -0.229 0.000 1.079 3 L CA 2.766 57.550 54.840 -0.093 0.000 0.758 3 L CB -0.652 41.360 42.059 -0.078 0.000 0.891 3 L HN 0.844 nan 8.230 nan 0.000 0.433 4 A N -0.699 121.855 122.820 -0.445 0.000 1.877 4 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 4 A C 2.137 179.360 177.584 -0.600 0.000 1.186 4 A CA 1.870 53.435 52.037 -0.787 0.000 0.620 4 A CB -0.665 17.147 19.000 -1.980 0.000 0.822 4 A HN 0.642 nan 8.150 nan 0.000 0.443 5 E N -0.161 119.736 120.200 -0.505 0.000 2.085 5 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 5 E C 2.320 178.839 176.600 -0.134 0.000 0.994 5 E CA 0.972 57.233 56.400 -0.231 0.000 0.801 5 E CB -0.348 29.292 29.700 -0.100 0.000 0.743 5 E HN 0.624 nan 8.360 nan 0.000 0.453 6 A N 1.238 123.983 122.820 -0.125 0.000 1.908 6 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 6 A C 2.117 179.654 177.584 -0.079 0.000 1.181 6 A CA 1.218 53.206 52.037 -0.082 0.000 0.627 6 A CB -0.489 18.470 19.000 -0.069 0.000 0.818 6 A HN 0.101 nan 8.150 nan 0.000 0.445 7 L N -0.454 120.704 121.223 -0.108 0.000 2.079 7 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 7 L C 2.972 179.808 176.870 -0.055 0.000 1.081 7 L CA 1.823 56.613 54.840 -0.083 0.000 0.752 7 L CB -1.312 40.684 42.059 -0.104 0.000 0.896 7 L HN 0.424 nan 8.230 nan 0.000 0.433 8 A N -1.347 121.437 122.820 -0.060 0.000 1.858 8 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 8 A C 2.255 179.835 177.584 -0.007 0.000 1.190 8 A CA 1.564 53.592 52.037 -0.015 0.000 0.617 8 A CB -0.530 18.474 19.000 0.007 0.000 0.827 8 A HN 0.485 nan 8.150 nan 0.000 0.443 9 Q N -1.038 118.753 119.800 -0.016 0.000 2.096 9 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 9 Q C 2.438 178.433 176.000 -0.007 0.000 0.982 9 Q CA 1.718 57.517 55.803 -0.007 0.000 0.850 9 Q CB -0.209 28.521 28.738 -0.013 0.000 0.901 9 Q HN 0.641 nan 8.270 nan 0.000 0.422 10 R N 0.026 120.515 120.500 -0.019 0.000 2.097 10 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 10 R C 2.238 178.531 176.300 -0.012 0.000 1.135 10 R CA 1.741 57.829 56.100 -0.021 0.000 0.934 10 R CB -0.456 29.825 30.300 -0.031 0.000 0.846 10 R HN 0.134 nan 8.270 nan 0.000 0.431 11 V N 1.153 121.062 119.914 -0.008 0.000 2.250 11 V HA -0.301 3.818 4.120 -0.000 0.000 0.250 11 V C 2.336 178.439 176.094 0.014 0.000 1.060 11 V CA 2.381 64.682 62.300 0.003 0.000 1.030 11 V CB -0.595 31.232 31.823 0.008 0.000 0.643 11 V HN 0.462 nan 8.190 nan 0.000 0.445 12 E N 0.330 120.541 120.200 0.018 0.000 2.038 12 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 12 E C 2.132 178.753 176.600 0.034 0.000 1.000 12 E CA 1.889 58.305 56.400 0.026 0.000 0.803 12 E CB -0.589 29.126 29.700 0.025 0.000 0.750 12 E HN 0.529 nan 8.360 nan 0.000 0.448 13 A N 0.718 123.555 122.820 0.029 0.000 1.865 13 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 13 A C 2.151 179.778 177.584 0.071 0.000 1.191 13 A CA 2.101 54.166 52.037 0.045 0.000 0.623 13 A CB -0.854 18.163 19.000 0.028 0.000 0.826 13 A HN 0.441 nan 8.150 nan 0.000 0.444 14 Q N -1.015 118.805 119.800 0.034 0.000 2.297 14 Q HA -0.197 4.142 4.340 -0.000 0.000 0.208 14 Q C 2.213 178.270 176.000 0.094 0.000 0.981 14 Q CA 1.381 57.202 55.803 0.029 0.000 0.876 14 Q CB -0.242 28.476 28.738 -0.032 0.000 0.921 14 Q HN 0.718 nan 8.270 nan 0.000 0.446 15 R N 1.086 121.630 120.500 0.072 0.000 2.062 15 R HA -0.019 4.321 4.340 -0.000 0.000 0.226 15 R C 2.234 178.581 176.300 0.079 0.000 1.125 15 R CA 0.574 56.714 56.100 0.067 0.000 0.966 15 R CB 0.137 30.463 30.300 0.044 0.000 0.861 15 R HN 0.123 nan 8.270 nan 0.000 0.433 16 R N -0.568 119.979 120.500 0.078 0.000 2.083 16 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 16 R C 2.251 178.601 176.300 0.084 0.000 1.137 16 R CA 2.027 58.166 56.100 0.066 0.000 0.951 16 R CB -0.729 29.606 30.300 0.058 0.000 0.851 16 R HN 0.310 nan 8.270 nan 0.000 0.434 17 Y N 1.234 121.533 120.300 -0.001 0.000 2.040 17 Y HA -0.353 4.197 4.550 -0.000 0.000 0.275 17 Y C 2.831 178.729 175.900 -0.003 0.000 1.171 17 Y CA 2.213 60.311 58.100 -0.002 0.000 1.123 17 Y CB -0.571 37.888 38.460 -0.003 0.000 0.963 17 Y HN 0.029 nan 8.280 nan 0.000 0.493 18 S N -0.387 115.480 115.700 0.278 0.000 2.387 18 S HA -0.269 4.201 4.470 -0.000 0.000 0.230 18 S C 1.865 176.478 174.600 0.021 0.000 1.035 18 S CA 1.959 60.252 58.200 0.156 0.000 1.014 18 S CB -0.465 62.816 63.200 0.135 0.000 0.836 18 S HN 0.710 nan 8.310 nan 0.000 0.466 19 E N -0.282 119.925 120.200 0.013 0.000 2.051 19 E HA -0.031 4.318 4.350 -0.000 0.000 0.189 19 E C 2.065 178.634 176.600 -0.051 0.000 0.979 19 E CA 0.966 57.358 56.400 -0.012 0.000 0.803 19 E CB -0.163 29.539 29.700 0.003 0.000 0.761 19 E HN 0.336 nan 8.360 nan 0.000 0.451 20 L N 1.818 122.994 121.223 -0.079 0.000 2.042 20 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 20 L C 2.121 178.891 176.870 -0.166 0.000 1.076 20 L CA 1.444 56.214 54.840 -0.116 0.000 0.749 20 L CB -0.965 41.015 42.059 -0.132 0.000 0.893 20 L HN 0.142 nan 8.230 nan 0.000 0.432 21 N N -0.672 117.876 118.700 -0.254 0.000 2.061 21 N HA -0.243 4.497 4.740 -0.000 0.000 0.193 21 N C 1.923 177.357 175.510 -0.126 0.000 1.030 21 N CA 1.288 54.185 53.050 -0.254 0.000 0.856 21 N CB -0.071 38.242 38.487 -0.290 0.000 1.023 21 N HN 0.242 nan 8.380 nan 0.000 0.424 22 Q N 0.514 120.263 119.800 -0.084 0.000 2.002 22 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 22 Q C 2.108 178.077 176.000 -0.052 0.000 0.988 22 Q CA 1.054 56.827 55.803 -0.050 0.000 0.843 22 Q CB -1.081 27.639 28.738 -0.029 0.000 0.908 22 Q HN 0.426 nan 8.270 nan 0.000 0.420 23 L N 0.146 121.336 121.223 -0.056 0.000 1.978 23 L HA -0.213 4.127 4.340 -0.000 0.000 0.218 23 L C 2.256 179.091 176.870 -0.058 0.000 1.075 23 L CA 1.848 56.658 54.840 -0.050 0.000 0.767 23 L CB -1.220 40.809 42.059 -0.049 0.000 0.890 23 L HN 0.398 nan 8.230 nan 0.000 0.434 24 L N -0.789 120.387 121.223 -0.077 0.000 1.991 24 L HA -0.308 4.032 4.340 -0.000 0.000 0.221 24 L C 2.438 179.264 176.870 -0.072 0.000 1.079 24 L CA 2.315 57.104 54.840 -0.085 0.000 0.778 24 L CB -0.758 41.237 42.059 -0.107 0.000 0.893 24 L HN 0.352 nan 8.230 nan 0.000 0.437 25 L N -1.000 120.185 121.223 -0.064 0.000 2.046 25 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 25 L C 2.275 179.121 176.870 -0.040 0.000 1.077 25 L CA 1.460 56.270 54.840 -0.049 0.000 0.747 25 L CB -0.879 41.156 42.059 -0.040 0.000 0.896 25 L HN 0.321 nan 8.230 nan 0.000 0.432 26 D N -0.441 119.937 120.400 -0.037 0.000 2.097 26 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 26 D C 2.163 178.444 176.300 -0.030 0.000 0.989 26 D CA 1.156 55.138 54.000 -0.029 0.000 0.827 26 D CB -0.206 40.578 40.800 -0.025 0.000 0.966 26 D HN 0.091 nan 8.370 nan 0.000 0.456 27 V N 0.724 120.615 119.914 -0.038 0.000 3.510 27 V HA -0.003 4.117 4.120 -0.000 0.000 0.270 27 V C 2.003 178.068 176.094 -0.048 0.000 1.201 27 V CA 0.969 63.245 62.300 -0.039 0.000 1.166 27 V CB -0.268 31.529 31.823 -0.044 0.000 0.825 27 V HN 0.142 nan 8.190 nan 0.000 0.484 28 A N -0.971 121.819 122.820 -0.051 0.000 2.067 28 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 28 A C 1.562 179.122 177.584 -0.040 0.000 1.156 28 A CA 0.956 52.959 52.037 -0.057 0.000 0.683 28 A CB 0.073 19.039 19.000 -0.056 0.000 0.808 28 A HN 0.450 nan 8.150 nan 0.000 0.455 29 K N -2.208 118.175 120.400 -0.029 0.000 2.296 29 K HA 0.732 5.052 4.320 -0.000 0.000 0.243 29 K C -0.977 175.614 176.600 -0.015 0.000 1.082 29 K CA -0.342 55.934 56.287 -0.019 0.000 0.929 29 K CB 1.694 34.185 32.500 -0.016 0.000 1.353 29 K HN 0.201 nan 8.250 nan 0.000 0.536 30 V N -0.523 119.385 119.914 -0.010 0.000 3.180 30 V HA 0.059 4.179 4.120 -0.000 0.000 0.271 30 V C -2.008 174.083 176.094 -0.004 0.000 1.932 30 V CA -0.701 61.595 62.300 -0.007 0.000 0.958 30 V CB 1.955 33.775 31.823 -0.006 0.000 1.289 30 V HN 0.826 nan 8.190 nan 0.000 0.460 31 Q N 0.190 119.988 119.800 -0.003 0.000 2.378 31 Q HA 0.510 4.850 4.340 -0.000 0.000 0.276 31 Q C 0.331 176.331 176.000 -0.000 0.000 1.083 31 Q CA -0.653 55.149 55.803 -0.002 0.000 0.856 31 Q CB 1.608 30.344 28.738 -0.002 0.000 1.383 31 Q HN 0.730 nan 8.270 nan 0.000 0.458 32 E N 0.564 120.764 120.200 0.000 0.000 2.504 32 E HA -0.269 4.081 4.350 -0.000 0.000 0.252 32 E C 1.061 177.662 176.600 0.002 0.000 1.018 32 E CA 2.355 58.756 56.400 0.001 0.000 1.151 32 E CB -0.640 29.061 29.700 0.001 0.000 1.081 32 E HN 0.909 nan 8.360 nan 0.000 0.509 33 G N 1.297 110.098 108.800 0.001 0.000 3.820 33 G HA2 0.241 4.201 3.960 -0.000 0.000 0.293 33 G HA3 0.241 4.201 3.960 -0.000 0.000 0.293 33 G C -0.501 174.400 174.900 0.001 0.000 1.152 33 G CA 0.008 45.109 45.100 0.002 0.000 0.921 33 G HN 0.184 nan 8.290 nan 0.000 0.544 34 D N -0.459 119.941 120.400 0.001 0.000 2.530 34 D HA 0.557 5.197 4.640 -0.000 0.000 0.282 34 D C 0.322 176.623 176.300 0.003 0.000 1.204 34 D CA -0.469 53.532 54.000 0.001 0.000 1.093 34 D CB 0.592 41.392 40.800 -0.001 0.000 1.154 34 D HN -0.110 nan 8.370 nan 0.000 0.593 35 Q N -1.081 118.720 119.800 0.003 0.000 2.544 35 Q HA 0.446 4.786 4.340 -0.000 0.000 0.291 35 Q C -2.576 173.426 176.000 0.004 0.000 1.068 35 Q CA -1.741 54.065 55.803 0.005 0.000 0.785 35 Q CB 1.506 30.248 28.738 0.006 0.000 1.481 35 Q HN 0.232 nan 8.270 nan 0.000 0.430 36 P HA 0.187 nan 4.420 nan 0.000 0.271 36 P C -0.386 176.914 177.300 0.001 0.000 1.220 36 P CA 0.159 63.260 63.100 0.002 0.000 0.768 36 P CB 0.670 32.377 31.700 0.010 0.000 0.848 37 A N 2.574 125.391 122.820 -0.005 0.000 2.067 37 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 37 A C 0.787 178.369 177.584 -0.004 0.000 1.156 37 A CA 1.177 53.211 52.037 -0.004 0.000 0.683 37 A CB -0.367 18.629 19.000 -0.007 0.000 0.808 37 A HN 0.633 nan 8.150 nan 0.000 0.455 38 E N -0.931 119.265 120.200 -0.007 0.000 2.366 38 E HA 0.236 4.586 4.350 -0.000 0.000 0.278 38 E C -1.214 175.384 176.600 -0.004 0.000 0.923 38 E CA -0.707 55.690 56.400 -0.005 0.000 0.761 38 E CB 0.937 30.631 29.700 -0.011 0.000 1.231 38 E HN 0.237 nan 8.360 nan 0.000 0.443 39 N N 4.245 122.950 118.700 0.009 0.000 2.405 39 N HA 0.098 4.838 4.740 -0.000 0.000 0.260 39 N C -1.941 173.571 175.510 0.004 0.000 1.152 39 N CA -1.423 51.644 53.050 0.028 0.000 0.948 39 N CB 1.036 39.559 38.487 0.060 0.000 1.111 39 N HN 0.281 nan 8.380 nan 0.000 0.485 40 P HA -0.227 nan 4.420 nan 0.000 0.214 40 P C 1.031 178.235 177.300 -0.161 0.000 1.164 40 P CA 1.691 64.694 63.100 -0.161 0.000 0.942 40 P CB -0.086 31.427 31.700 -0.312 0.000 0.791 41 H N -0.701 118.360 119.070 -0.015 0.000 2.426 41 H HA -0.138 4.418 4.556 -0.000 0.000 0.298 41 H C 1.953 177.274 175.328 -0.013 0.000 1.107 41 H CA 1.335 57.375 56.048 -0.013 0.000 1.298 41 H CB -0.419 29.337 29.762 -0.009 0.000 1.377 41 H HN 0.392 nan 8.280 nan 0.000 0.519 42 E N 0.543 120.798 120.200 0.093 0.000 2.028 42 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 42 E C 2.456 179.063 176.600 0.011 0.000 0.984 42 E CA 0.395 56.822 56.400 0.045 0.000 0.800 42 E CB 0.057 29.778 29.700 0.035 0.000 0.758 42 E HN 0.314 nan 8.360 nan 0.000 0.448 43 I N 1.430 121.993 120.570 -0.012 0.000 2.194 43 I HA -0.307 3.863 4.170 -0.000 0.000 0.246 43 I C 2.526 178.613 176.117 -0.050 0.000 1.093 43 I CA 0.891 62.169 61.300 -0.036 0.000 1.355 43 I CB -0.151 37.816 38.000 -0.054 0.000 1.046 43 I HN 0.210 nan 8.210 nan 0.000 0.413 44 L N 0.507 121.699 121.223 -0.051 0.000 2.012 44 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 44 L C 2.847 179.705 176.870 -0.019 0.000 1.073 44 L CA 2.446 57.256 54.840 -0.049 0.000 0.748 44 L CB -0.602 41.430 42.059 -0.046 0.000 0.891 44 L HN 0.463 nan 8.230 nan 0.000 0.431 45 T N -4.085 110.471 114.554 0.004 0.000 2.821 45 T HA -0.235 4.114 4.350 -0.000 0.000 0.267 45 T C 1.630 176.336 174.700 0.008 0.000 1.046 45 T CA 1.171 63.279 62.100 0.014 0.000 1.139 45 T CB -0.391 68.491 68.868 0.024 0.000 0.871 45 T HN 0.357 nan 8.240 nan 0.000 0.454 46 E N 0.323 120.523 120.200 -0.000 0.000 2.171 46 E HA -0.107 4.243 4.350 -0.000 0.000 0.197 46 E C 1.977 178.579 176.600 0.003 0.000 0.997 46 E CA 1.063 57.463 56.400 0.000 0.000 0.810 46 E CB -0.193 29.501 29.700 -0.010 0.000 0.738 46 E HN 0.415 nan 8.360 nan 0.000 0.467 47 L N 0.852 122.064 121.223 -0.019 0.000 2.068 47 L HA -0.115 4.225 4.340 -0.000 0.000 0.204 47 L C 1.843 178.744 176.870 0.051 0.000 1.076 47 L CA 1.479 56.301 54.840 -0.029 0.000 0.753 47 L CB 0.000 41.980 42.059 -0.132 0.000 0.910 47 L HN -0.006 nan 8.230 nan 0.000 0.439 48 E N -0.649 119.573 120.200 0.037 0.000 2.265 48 E HA -0.234 4.115 4.350 -0.000 0.000 0.196 48 E C 1.885 178.520 176.600 0.058 0.000 0.996 48 E CA 1.148 57.583 56.400 0.059 0.000 0.832 48 E CB -0.023 29.699 29.700 0.037 0.000 0.756 48 E HN 0.587 nan 8.360 nan 0.000 0.491 49 E N 0.502 120.730 120.200 0.047 0.000 2.086 49 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 49 E C 2.121 178.752 176.600 0.051 0.000 0.975 49 E CA 0.271 56.696 56.400 0.040 0.000 0.813 49 E CB 0.078 29.795 29.700 0.028 0.000 0.768 49 E HN 0.206 nan 8.360 nan 0.000 0.457 50 L N 0.960 122.227 121.223 0.073 0.000 2.012 50 L HA -0.225 4.114 4.340 -0.000 0.000 0.210 50 L C 2.506 179.432 176.870 0.094 0.000 1.073 50 L CA 1.401 56.298 54.840 0.095 0.000 0.748 50 L CB -0.700 41.452 42.059 0.155 0.000 0.891 50 L HN 0.255 nan 8.230 nan 0.000 0.431 51 T N -0.987 113.645 114.554 0.130 0.000 2.580 51 T HA -0.236 4.114 4.350 -0.000 0.000 0.265 51 T C 1.794 176.512 174.700 0.030 0.000 1.063 51 T CA 2.293 64.442 62.100 0.082 0.000 1.170 51 T CB -0.681 68.262 68.868 0.126 0.000 0.863 51 T HN 0.563 nan 8.240 nan 0.000 0.418 52 T N 0.640 115.215 114.554 0.034 0.000 2.897 52 T HA -0.102 4.248 4.350 -0.000 0.000 0.271 52 T C 1.875 176.580 174.700 0.010 0.000 1.084 52 T CA 1.088 63.198 62.100 0.017 0.000 1.123 52 T CB -0.180 68.698 68.868 0.018 0.000 0.865 52 T HN 0.353 nan 8.240 nan 0.000 0.496 53 R N 0.750 121.259 120.500 0.015 0.000 2.064 53 R HA 0.187 4.527 4.340 -0.000 0.000 0.221 53 R C 2.490 178.789 176.300 -0.002 0.000 1.136 53 R CA 0.715 56.821 56.100 0.009 0.000 0.980 53 R CB -0.306 30.004 30.300 0.017 0.000 0.876 53 R HN 0.405 nan 8.270 nan 0.000 0.437 54 I N 1.838 122.406 120.570 -0.004 0.000 2.151 54 I HA -0.353 3.817 4.170 -0.000 0.000 0.243 54 I C 1.617 177.714 176.117 -0.033 0.000 1.080 54 I CA 1.964 63.248 61.300 -0.026 0.000 1.339 54 I CB -0.598 37.370 38.000 -0.053 0.000 1.039 54 I HN 0.386 nan 8.210 nan 0.000 0.409 55 N N 0.275 118.956 118.700 -0.031 0.000 2.364 55 N HA -0.213 4.527 4.740 -0.000 0.000 0.183 55 N C 1.403 176.900 175.510 -0.022 0.000 1.022 55 N CA 0.931 53.962 53.050 -0.031 0.000 0.883 55 N CB -0.083 38.389 38.487 -0.025 0.000 0.965 55 N HN 0.362 nan 8.380 nan 0.000 0.438 56 D N 1.201 121.591 120.400 -0.016 0.000 2.085 56 D HA -0.034 4.606 4.640 -0.000 0.000 0.199 56 D C 1.946 178.235 176.300 -0.017 0.000 0.981 56 D CA 0.806 54.798 54.000 -0.013 0.000 0.834 56 D CB -0.144 40.651 40.800 -0.009 0.000 0.992 56 D HN 0.075 nan 8.370 nan 0.000 0.457 57 L N -0.114 121.098 121.223 -0.019 0.000 2.051 57 L HA -0.217 4.123 4.340 -0.000 0.000 0.214 57 L C 2.652 179.505 176.870 -0.028 0.000 1.076 57 L CA 0.821 55.647 54.840 -0.024 0.000 0.758 57 L CB -0.543 41.501 42.059 -0.026 0.000 0.890 57 L HN 0.023 nan 8.230 nan 0.000 0.433 58 V N -0.308 119.588 119.914 -0.030 0.000 2.233 58 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 58 V C 2.687 178.765 176.094 -0.027 0.000 1.050 58 V CA 1.833 64.114 62.300 -0.032 0.000 1.010 58 V CB -0.659 31.141 31.823 -0.038 0.000 0.637 58 V HN 0.433 nan 8.190 nan 0.000 0.444 59 R N 0.032 120.519 120.500 -0.023 0.000 2.103 59 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 59 R C 2.390 178.680 176.300 -0.016 0.000 1.142 59 R CA 1.542 57.631 56.100 -0.018 0.000 0.960 59 R CB -0.645 29.646 30.300 -0.015 0.000 0.858 59 R HN 0.525 nan 8.270 nan 0.000 0.439 60 R N 0.528 121.018 120.500 -0.017 0.000 2.062 60 R HA -0.018 4.322 4.340 -0.000 0.000 0.231 60 R C 2.529 178.818 176.300 -0.017 0.000 1.136 60 R CA 1.117 57.209 56.100 -0.015 0.000 0.948 60 R CB -0.572 29.720 30.300 -0.015 0.000 0.845 60 R HN 0.229 nan 8.270 nan 0.000 0.430 61 I N 1.650 122.206 120.570 -0.023 0.000 2.118 61 I HA -0.352 3.818 4.170 -0.000 0.000 0.241 61 I C 1.965 178.068 176.117 -0.024 0.000 1.070 61 I CA 1.358 62.641 61.300 -0.028 0.000 1.327 61 I CB -0.489 37.489 38.000 -0.036 0.000 1.034 61 I HN 0.175 nan 8.210 nan 0.000 0.405 62 N N 0.822 119.508 118.700 -0.023 0.000 2.021 62 N HA -0.232 4.508 4.740 -0.000 0.000 0.198 62 N C 1.890 177.390 175.510 -0.015 0.000 1.041 62 N CA 1.531 54.569 53.050 -0.020 0.000 0.862 62 N CB -0.475 38.001 38.487 -0.020 0.000 1.048 62 N HN 0.244 nan 8.380 nan 0.000 0.427 63 R N -0.292 120.200 120.500 -0.012 0.000 2.094 63 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 63 R C 2.312 178.609 176.300 -0.005 0.000 1.137 63 R CA 2.038 58.134 56.100 -0.007 0.000 0.943 63 R CB -0.760 29.536 30.300 -0.006 0.000 0.850 63 R HN 0.483 nan 8.270 nan 0.000 0.433 64 T N -0.286 114.265 114.554 -0.006 0.000 2.821 64 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 64 T C 1.591 176.290 174.700 -0.001 0.000 1.046 64 T CA 1.430 63.529 62.100 -0.001 0.000 1.139 64 T CB -0.189 68.679 68.868 -0.001 0.000 0.871 64 T HN 0.161 nan 8.240 nan 0.000 0.454 65 N N 1.883 120.578 118.700 -0.008 0.000 2.149 65 N HA -0.066 4.674 4.740 -0.000 0.000 0.188 65 N C 1.927 177.436 175.510 -0.003 0.000 1.019 65 N CA 1.732 54.777 53.050 -0.009 0.000 0.857 65 N CB -0.534 37.940 38.487 -0.022 0.000 0.997 65 N HN 0.719 nan 8.380 nan 0.000 0.426 66 S N -1.040 114.658 115.700 -0.004 0.000 2.634 66 S HA 0.202 4.672 4.470 -0.000 0.000 0.221 66 S C 1.124 175.727 174.600 0.006 0.000 0.952 66 S CA -0.188 58.011 58.200 -0.001 0.000 0.930 66 S CB 0.251 63.448 63.200 -0.005 0.000 0.780 66 S HN -0.006 nan 8.310 nan 0.000 0.498 67 V N 0.740 120.660 119.914 0.010 0.000 3.426 67 V HA 0.242 4.362 4.120 -0.000 0.000 0.271 67 V C 0.960 177.066 176.094 0.021 0.000 1.530 67 V CA 0.719 63.027 62.300 0.013 0.000 1.021 67 V CB 0.585 32.414 31.823 0.010 0.000 0.824 67 V HN 0.728 nan 8.190 nan 0.000 0.432 68 T N -0.207 114.363 114.554 0.027 0.000 2.806 68 T HA 0.380 4.730 4.350 -0.000 0.000 0.290 68 T C -0.200 174.534 174.700 0.057 0.000 0.966 68 T CA -0.244 61.877 62.100 0.035 0.000 1.060 68 T CB 1.439 70.327 68.868 0.033 0.000 0.927 68 T HN 0.396 nan 8.240 nan 0.000 0.485 69 E N 3.185 123.413 120.200 0.048 0.000 2.376 69 E HA 0.123 4.473 4.350 -0.000 0.000 0.266 69 E C -0.234 176.423 176.600 0.096 0.000 1.009 69 E CA -0.357 56.081 56.400 0.063 0.000 0.902 69 E CB 0.351 30.067 29.700 0.026 0.000 0.972 69 E HN 0.777 nan 8.360 nan 0.000 0.439 70 F N 3.858 123.802 119.950 -0.011 0.000 2.437 70 F HA 0.142 4.669 4.527 -0.000 0.000 0.288 70 F C 0.431 176.224 175.800 -0.010 0.000 1.085 70 F CA 0.867 58.860 58.000 -0.013 0.000 1.430 70 F CB 0.515 39.507 39.000 -0.013 0.000 1.120 70 F HN 0.486 nan 8.300 nan 0.000 0.556 71 S N -0.713 115.028 115.700 0.069 0.000 2.655 71 S HA 0.238 4.708 4.470 -0.000 0.000 0.266 71 S C -1.008 173.619 174.600 0.046 0.000 1.149 71 S CA -0.947 57.239 58.200 -0.023 0.000 0.818 71 S CB 0.583 63.772 63.200 -0.019 0.000 1.130 71 S HN -0.017 nan 8.310 nan 0.000 0.476 72 E N 1.384 121.596 120.200 0.020 0.000 2.918 72 E HA 0.408 4.758 4.350 -0.000 0.000 0.232 72 E C 0.985 177.612 176.600 0.044 0.000 1.073 72 E CA 2.361 58.776 56.400 0.025 0.000 0.949 72 E CB -1.001 28.708 29.700 0.016 0.000 0.937 72 E HN 1.628 nan 8.360 nan 0.000 0.536 76 L N 0.990 122.249 121.223 0.061 0.000 2.201 76 L HA 0.139 4.479 4.340 -0.000 0.000 0.212 76 L C 2.873 179.697 176.870 -0.076 0.000 1.105 76 L CA 1.879 56.722 54.840 0.005 0.000 0.775 76 L CB -0.798 41.290 42.059 0.047 0.000 0.913 76 L HN 0.968 nan 8.230 nan 0.000 0.440 77 A N -0.649 122.144 122.820 -0.044 0.000 1.968 77 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 77 A C 1.837 179.377 177.584 -0.072 0.000 1.169 77 A CA 1.588 53.593 52.037 -0.052 0.000 0.638 77 A CB -0.330 18.652 19.000 -0.029 0.000 0.812 77 A HN 0.387 nan 8.150 nan 0.000 0.446 78 D N 0.162 120.518 120.400 -0.072 0.000 2.117 78 D HA -0.022 4.618 4.640 -0.000 0.000 0.198 78 D C 2.225 178.437 176.300 -0.148 0.000 0.982 78 D CA 1.474 55.427 54.000 -0.079 0.000 0.828 78 D CB -0.317 40.456 40.800 -0.044 0.000 0.967 78 D HN 0.411 nan 8.370 nan 0.000 0.464 79 A N 0.799 123.456 122.820 -0.272 0.000 1.929 79 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 79 A C 2.397 179.781 177.584 -0.332 0.000 1.176 79 A CA 0.561 52.305 52.037 -0.488 0.000 0.628 79 A CB -0.654 17.624 19.000 -1.203 0.000 0.816 79 A HN 0.164 nan 8.150 nan 0.000 0.444 80 L N 0.460 121.543 121.223 -0.234 0.000 2.042 80 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 80 L C 3.066 179.883 176.870 -0.089 0.000 1.076 80 L CA 1.881 56.637 54.840 -0.140 0.000 0.749 80 L CB -0.501 41.502 42.059 -0.095 0.000 0.893 80 L HN 0.650 nan 8.230 nan 0.000 0.432 81 S N -1.208 114.443 115.700 -0.081 0.000 2.387 81 S HA -0.096 4.374 4.470 -0.000 0.000 0.226 81 S C 1.910 176.487 174.600 -0.038 0.000 1.026 81 S CA 0.787 58.958 58.200 -0.048 0.000 0.972 81 S CB -0.620 62.556 63.200 -0.041 0.000 0.814 81 S HN 0.149 nan 8.310 nan 0.000 0.477 82 V N 2.749 122.627 119.914 -0.061 0.000 2.332 82 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 82 V C 2.942 179.032 176.094 -0.006 0.000 1.055 82 V CA 2.298 64.574 62.300 -0.040 0.000 1.038 82 V CB -0.925 30.858 31.823 -0.067 0.000 0.651 82 V HN 0.560 nan 8.190 nan 0.000 0.450 83 R N -0.019 120.465 120.500 -0.026 0.000 2.105 83 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 83 R C 1.991 178.383 176.300 0.153 0.000 1.135 83 R CA 2.101 58.234 56.100 0.056 0.000 0.967 83 R CB -0.349 29.934 30.300 -0.029 0.000 0.861 83 R HN 0.539 nan 8.270 nan 0.000 0.442 84 D N 0.440 120.883 120.400 0.072 0.000 2.084 84 D HA -0.132 4.507 4.640 -0.000 0.000 0.194 84 D C 1.810 178.131 176.300 0.034 0.000 0.990 84 D CA 1.620 55.654 54.000 0.057 0.000 0.826 84 D CB -0.455 40.355 40.800 0.017 0.000 0.971 84 D HN 0.375 nan 8.370 nan 0.000 0.453 85 A N 0.622 123.455 122.820 0.022 0.000 1.917 85 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 85 A C 2.168 179.764 177.584 0.021 0.000 1.182 85 A CA 1.150 53.193 52.037 0.009 0.000 0.633 85 A CB -0.719 18.284 19.000 0.006 0.000 0.819 85 A HN 0.153 nan 8.150 nan 0.000 0.448 86 L N -1.252 120.010 121.223 0.066 0.000 2.083 86 L HA -0.113 4.226 4.340 -0.000 0.000 0.209 86 L C 2.355 179.236 176.870 0.019 0.000 1.083 86 L CA 1.433 56.328 54.840 0.092 0.000 0.752 86 L CB -0.791 41.380 42.059 0.187 0.000 0.899 86 L HN 0.443 nan 8.230 nan 0.000 0.433 87 L N -0.479 120.717 121.223 -0.045 0.000 2.005 87 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 87 L C 2.539 179.321 176.870 -0.148 0.000 1.072 87 L CA 1.781 56.467 54.840 -0.256 0.000 0.744 87 L CB -0.671 41.205 42.059 -0.305 0.000 0.895 87 L HN 0.167 nan 8.230 nan 0.000 0.433 88 K N -0.517 119.829 120.400 -0.090 0.000 2.077 88 K HA -0.314 4.006 4.320 -0.000 0.000 0.213 88 K C 2.318 178.857 176.600 -0.102 0.000 1.051 88 K CA 2.283 58.519 56.287 -0.084 0.000 0.929 88 K CB -0.191 32.272 32.500 -0.061 0.000 0.715 88 K HN 0.284 nan 8.250 nan 0.000 0.451 89 K N 0.626 120.978 120.400 -0.081 0.000 2.026 89 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 89 K C 2.258 178.818 176.600 -0.067 0.000 1.048 89 K CA 1.524 57.754 56.287 -0.095 0.000 0.929 89 K CB -0.121 32.383 32.500 0.006 0.000 0.713 89 K HN 0.061 nan 8.250 nan 0.000 0.439 90 R N 0.075 120.566 120.500 -0.015 0.000 2.081 90 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 90 R C 1.932 178.220 176.300 -0.020 0.000 1.131 90 R CA 2.076 58.189 56.100 0.021 0.000 0.960 90 R CB -0.476 29.796 30.300 -0.046 0.000 0.856 90 R HN 0.158 nan 8.270 nan 0.000 0.436 91 T N 1.983 116.489 114.554 -0.081 0.000 2.684 91 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 91 T C 1.712 176.365 174.700 -0.079 0.000 1.036 91 T CA 1.484 63.538 62.100 -0.077 0.000 1.148 91 T CB -0.320 68.494 68.868 -0.090 0.000 0.863 91 T HN 0.225 nan 8.240 nan 0.000 0.436 92 L N 0.342 121.478 121.223 -0.145 0.000 1.963 92 L HA -0.178 4.162 4.340 -0.000 0.000 0.220 92 L C 2.146 178.909 176.870 -0.178 0.000 1.076 92 L CA 1.972 56.678 54.840 -0.224 0.000 0.772 92 L CB -1.013 40.797 42.059 -0.414 0.000 0.892 92 L HN 0.274 nan 8.230 nan 0.000 0.435 93 Y N -0.197 120.092 120.300 -0.018 0.000 2.181 93 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 93 Y C 2.860 178.753 175.900 -0.013 0.000 1.146 93 Y CA 1.451 59.544 58.100 -0.012 0.000 1.164 93 Y CB -1.227 37.228 38.460 -0.009 0.000 0.982 93 Y HN 0.242 nan 8.280 nan 0.000 0.515 94 S N 0.001 115.773 115.700 0.120 0.000 2.359 94 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 94 S C 1.620 176.241 174.600 0.035 0.000 1.035 94 S CA 1.681 59.918 58.200 0.060 0.000 1.018 94 S CB -0.421 62.795 63.200 0.026 0.000 0.876 94 S HN 0.472 nan 8.310 nan 0.000 0.448 95 D N 0.999 121.406 120.400 0.012 0.000 2.097 95 D HA -0.057 4.583 4.640 -0.000 0.000 0.195 95 D C 1.912 178.220 176.300 0.012 0.000 0.989 95 D CA 0.550 54.550 54.000 -0.000 0.000 0.827 95 D CB -0.577 40.211 40.800 -0.021 0.000 0.966 95 D HN 0.183 nan 8.370 nan 0.000 0.456 96 L N 1.037 122.274 121.223 0.024 0.000 2.012 96 L HA -0.143 4.196 4.340 -0.000 0.000 0.210 96 L C 2.086 178.986 176.870 0.050 0.000 1.073 96 L CA 1.912 56.776 54.840 0.041 0.000 0.748 96 L CB -1.047 41.056 42.059 0.074 0.000 0.891 96 L HN -0.004 nan 8.230 nan 0.000 0.431 97 A N 0.137 122.995 122.820 0.063 0.000 1.845 97 A HA -0.239 4.081 4.320 -0.000 0.000 0.215 97 A C 1.836 179.438 177.584 0.031 0.000 1.195 97 A CA 1.810 53.876 52.037 0.049 0.000 0.616 97 A CB -1.187 17.843 19.000 0.050 0.000 0.832 97 A HN 0.680 nan 8.150 nan 0.000 0.443 98 D N -0.807 119.607 120.400 0.024 0.000 2.371 98 D HA -0.111 4.529 4.640 -0.000 0.000 0.221 98 D C 1.588 177.894 176.300 0.011 0.000 0.986 98 D CA 1.176 55.185 54.000 0.015 0.000 0.899 98 D CB -0.372 40.434 40.800 0.011 0.000 0.902 98 D HN 0.550 nan 8.370 nan 0.000 0.530 99 Q N 0.088 119.896 119.800 0.013 0.000 2.331 99 Q HA 0.124 4.464 4.340 -0.000 0.000 0.203 99 Q C 1.655 177.664 176.000 0.015 0.000 0.944 99 Q CA 0.725 56.534 55.803 0.009 0.000 0.892 99 Q CB -0.182 28.561 28.738 0.008 0.000 0.983 99 Q HN 0.372 nan 8.270 nan 0.000 0.482 100 L N -0.142 121.095 121.223 0.023 0.000 2.446 100 L HA 0.086 4.426 4.340 -0.000 0.000 0.219 100 L C 1.717 178.601 176.870 0.023 0.000 1.116 100 L CA 1.321 56.177 54.840 0.027 0.000 0.844 100 L CB 0.019 42.096 42.059 0.030 0.000 0.970 100 L HN 0.331 nan 8.230 nan 0.000 0.457 101 T N -5.239 109.326 114.554 0.018 0.000 3.054 101 T HA 0.082 4.432 4.350 -0.000 0.000 0.255 101 T C 0.825 175.532 174.700 0.011 0.000 1.035 101 T CA -0.224 61.885 62.100 0.015 0.000 0.941 101 T CB 0.137 69.014 68.868 0.014 0.000 1.026 101 T HN 0.042 nan 8.240 nan 0.000 0.533 102 S N 3.211 118.916 115.700 0.008 0.000 2.498 102 S HA 0.330 4.800 4.470 -0.000 0.000 0.281 102 S C 0.555 175.155 174.600 0.001 0.000 1.265 102 S CA -0.898 57.303 58.200 0.001 0.000 1.071 102 S CB 0.093 63.289 63.200 -0.006 0.000 0.894 102 S HN 0.646 nan 8.310 nan 0.000 0.491 103 R N 4.594 125.095 120.500 0.000 0.000 2.573 103 R HA 0.444 4.784 4.340 -0.000 0.000 0.272 103 R C -0.969 175.326 176.300 -0.010 0.000 1.009 103 R CA -0.562 55.540 56.100 0.003 0.000 1.059 103 R CB 0.644 30.950 30.300 0.009 0.000 1.112 103 R HN 0.724 nan 8.270 nan 0.000 0.517 104 Q N 2.172 121.967 119.800 -0.008 0.000 2.414 104 Q HA 0.208 4.548 4.340 -0.000 0.000 0.256 104 Q C -1.380 174.627 176.000 0.011 0.000 0.974 104 Q CA -0.513 55.281 55.803 -0.015 0.000 0.723 104 Q CB 1.579 30.285 28.738 -0.053 0.000 1.281 104 Q HN 0.635 nan 8.270 nan 0.000 0.470 105 D N 3.950 124.361 120.400 0.019 0.000 2.371 105 D HA 0.058 4.698 4.640 -0.000 0.000 0.256 105 D C 0.452 176.785 176.300 0.056 0.000 1.193 105 D CA 0.401 54.423 54.000 0.037 0.000 0.881 105 D CB 0.887 41.707 40.800 0.034 0.000 1.143 105 D HN 0.445 nan 8.370 nan 0.000 0.473 106 R N 2.016 122.560 120.500 0.074 0.000 2.674 106 R HA 0.228 4.568 4.340 -0.000 0.000 0.266 106 R C 0.068 176.457 176.300 0.150 0.000 1.016 106 R CA -0.698 55.469 56.100 0.111 0.000 1.062 106 R CB 0.618 30.980 30.300 0.104 0.000 1.142 106 R HN 0.500 nan 8.270 nan 0.000 0.517 107 Y N -0.341 119.969 120.300 0.016 0.000 2.442 107 Y HA 0.371 4.921 4.550 -0.000 0.000 0.250 107 Y C -0.372 175.535 175.900 0.012 0.000 1.113 107 Y CA -0.459 57.648 58.100 0.012 0.000 1.273 107 Y CB 0.748 39.213 38.460 0.009 0.000 1.138 107 Y HN 0.502 nan 8.280 nan 0.000 0.522 108 S N 1.004 116.603 115.700 -0.168 0.000 2.502 108 S HA 0.405 4.875 4.470 -0.000 0.000 0.304 108 S C 0.534 175.076 174.600 -0.096 0.000 1.097 108 S CA -0.797 57.248 58.200 -0.259 0.000 1.045 108 S CB 1.058 64.170 63.200 -0.148 0.000 1.019 108 S HN 0.449 nan 8.310 nan 0.000 0.481 109 R N 1.492 121.932 120.500 -0.101 0.000 2.293 109 R HA -0.047 4.293 4.340 -0.000 0.000 0.219 109 R C 1.601 177.883 176.300 -0.031 0.000 1.091 109 R CA 1.356 57.426 56.100 -0.050 0.000 1.004 109 R CB -0.217 30.053 30.300 -0.049 0.000 0.865 109 R HN 0.685 nan 8.270 nan 0.000 0.469 110 S N -0.347 115.331 115.700 -0.037 0.000 2.575 110 S HA 0.076 4.546 4.470 -0.000 0.000 0.215 110 S C 0.332 174.936 174.600 0.007 0.000 0.966 110 S CA -0.226 57.964 58.200 -0.016 0.000 0.911 110 S CB 0.263 63.451 63.200 -0.020 0.000 0.780 110 S HN 0.174 nan 8.310 nan 0.000 0.514 111 E N 2.454 122.667 120.200 0.021 0.000 2.174 111 E HA 0.310 4.660 4.350 -0.000 0.000 0.282 111 E C 0.092 176.726 176.600 0.056 0.000 0.992 111 E CA -0.680 55.752 56.400 0.053 0.000 0.803 111 E CB 1.214 30.966 29.700 0.087 0.000 1.090 111 E HN 0.576 nan 8.360 nan 0.000 0.396 112 I N 0.938 121.540 120.570 0.055 0.000 2.978 112 I HA -0.043 4.127 4.170 -0.000 0.000 0.293 112 I C 0.085 176.257 176.117 0.091 0.000 1.218 112 I CA 0.278 61.594 61.300 0.026 0.000 1.393 112 I CB 0.058 38.046 38.000 -0.020 0.000 1.394 112 I HN 0.306 nan 8.210 nan 0.000 0.541 113 K N 6.415 126.844 120.400 0.048 0.000 2.237 113 K HA 0.331 4.651 4.320 -0.000 0.000 0.270 113 K C -1.175 175.482 176.600 0.094 0.000 1.015 113 K CA -0.340 56.021 56.287 0.123 0.000 0.949 113 K CB 0.705 33.246 32.500 0.069 0.000 0.976 113 K HN 0.637 nan 8.250 nan 0.000 0.472 114 Y N 1.549 121.854 120.300 0.009 0.000 2.496 114 Y HA 0.508 5.058 4.550 -0.000 0.000 0.331 114 Y C -0.195 175.710 175.900 0.007 0.000 1.140 114 Y CA -1.182 56.923 58.100 0.008 0.000 1.166 114 Y CB 1.969 40.434 38.460 0.009 0.000 1.249 114 Y HN 0.266 nan 8.280 nan 0.000 0.479 115 V N -1.278 118.727 119.914 0.152 0.000 2.932 115 V HA 0.799 4.919 4.120 -0.000 0.000 0.307 115 V C -0.455 175.681 176.094 0.070 0.000 1.147 115 V CA -1.698 60.650 62.300 0.080 0.000 0.951 115 V CB 1.071 32.916 31.823 0.037 0.000 1.031 115 V HN 0.954 nan 8.190 nan 0.000 0.426 116 A N 2.187 125.038 122.820 0.053 0.000 2.553 116 A HA 0.438 4.758 4.320 -0.000 0.000 0.258 116 A C 0.680 178.286 177.584 0.036 0.000 1.069 116 A CA 1.216 53.280 52.037 0.044 0.000 0.767 116 A CB -0.394 18.626 19.000 0.033 0.000 0.997 116 A HN 1.267 nan 8.150 nan 0.000 0.512 120 A N 3.952 126.780 122.820 0.013 0.000 1.940 120 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 120 A C 2.048 179.634 177.584 0.003 0.000 1.176 120 A CA 1.919 53.964 52.037 0.014 0.000 0.631 120 A CB -0.317 18.693 19.000 0.016 0.000 0.814 120 A HN 0.595 nan 8.150 nan 0.000 0.446 121 R N -0.425 120.074 120.500 -0.001 0.000 2.103 121 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 121 R C 1.992 178.280 176.300 -0.020 0.000 1.142 121 R CA 1.850 57.945 56.100 -0.008 0.000 0.960 121 R CB -0.195 30.101 30.300 -0.007 0.000 0.858 121 R HN 0.532 nan 8.270 nan 0.000 0.439 122 E N 0.338 120.524 120.200 -0.023 0.000 2.047 122 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 122 E C 2.078 178.633 176.600 -0.075 0.000 0.987 122 E CA 0.912 57.286 56.400 -0.044 0.000 0.799 122 E CB -0.103 29.576 29.700 -0.034 0.000 0.752 122 E HN 0.331 nan 8.360 nan 0.000 0.449 123 I N 1.026 121.567 120.570 -0.048 0.000 2.163 123 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 123 I C 2.488 178.563 176.117 -0.070 0.000 1.085 123 I CA 1.184 62.451 61.300 -0.054 0.000 1.347 123 I CB -1.084 36.942 38.000 0.043 0.000 1.044 123 I HN 0.094 nan 8.210 nan 0.000 0.408 124 R N 0.741 121.225 120.500 -0.028 0.000 2.091 124 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 124 R C 2.319 178.590 176.300 -0.048 0.000 1.136 124 R CA 1.519 57.608 56.100 -0.018 0.000 0.959 124 R CB -0.078 30.219 30.300 -0.005 0.000 0.856 124 R HN 0.377 nan 8.270 nan 0.000 0.437 125 K N 0.492 120.852 120.400 -0.066 0.000 2.001 125 K HA -0.203 4.117 4.320 -0.000 0.000 0.214 125 K C 2.046 178.569 176.600 -0.128 0.000 1.050 125 K CA 1.887 58.127 56.287 -0.077 0.000 0.934 125 K CB -0.130 32.326 32.500 -0.074 0.000 0.718 125 K HN 0.126 nan 8.250 nan 0.000 0.443 126 K N 0.122 120.377 120.400 -0.242 0.000 2.127 126 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 126 K C 2.156 178.554 176.600 -0.338 0.000 1.047 126 K CA 1.472 57.487 56.287 -0.454 0.000 0.927 126 K CB -0.176 31.735 32.500 -0.981 0.000 0.716 126 K HN 0.208 nan 8.250 nan 0.000 0.450 127 A N 1.745 124.471 122.820 -0.157 0.000 1.855 127 A HA -0.161 4.159 4.320 -0.000 0.000 0.213 127 A C 1.695 179.297 177.584 0.030 0.000 1.195 127 A CA 1.569 53.638 52.037 0.054 0.000 0.610 127 A CB -0.447 18.611 19.000 0.096 0.000 0.837 127 A HN 0.127 nan 8.150 nan 0.000 0.444 128 D N -0.183 120.218 120.400 0.001 0.000 2.172 128 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 128 D C 1.830 178.139 176.300 0.014 0.000 0.999 128 D CA 1.292 55.297 54.000 0.009 0.000 0.856 128 D CB -0.311 40.487 40.800 -0.003 0.000 0.934 128 D HN 0.432 nan 8.370 nan 0.000 0.453 129 L N 0.334 121.554 121.223 -0.006 0.000 1.988 129 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 129 L C 2.201 179.096 176.870 0.043 0.000 1.071 129 L CA 1.571 56.414 54.840 0.006 0.000 0.744 129 L CB -0.355 41.689 42.059 -0.026 0.000 0.893 129 L HN -0.009 nan 8.230 nan 0.000 0.433 130 A N -0.405 122.451 122.820 0.059 0.000 2.139 130 A HA -0.211 4.108 4.320 -0.000 0.000 0.221 130 A C 2.259 179.911 177.584 0.113 0.000 1.159 130 A CA 1.780 53.882 52.037 0.107 0.000 0.662 130 A CB -0.832 18.270 19.000 0.171 0.000 0.796 130 A HN 0.634 nan 8.150 nan 0.000 0.463 131 A N -0.552 122.323 122.820 0.093 0.000 1.903 131 A HA 0.041 4.361 4.320 -0.000 0.000 0.213 131 A C 2.032 179.702 177.584 0.143 0.000 1.185 131 A CA 1.705 53.808 52.037 0.110 0.000 0.628 131 A CB -0.319 18.724 19.000 0.071 0.000 0.830 131 A HN 0.429 nan 8.150 nan 0.000 0.446 132 K N 0.342 120.799 120.400 0.095 0.000 2.063 132 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 132 K C 1.906 178.559 176.600 0.089 0.000 1.048 132 K CA 1.876 58.210 56.287 0.079 0.000 0.928 132 K CB -0.171 32.359 32.500 0.050 0.000 0.713 132 K HN 0.624 nan 8.250 nan 0.000 0.442 133 E N -0.994 119.265 120.200 0.098 0.000 2.051 133 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 133 E C 1.878 178.549 176.600 0.118 0.000 0.991 133 E CA 1.375 57.833 56.400 0.095 0.000 0.799 133 E CB -0.303 29.451 29.700 0.091 0.000 0.748 133 E HN 0.360 nan 8.360 nan 0.000 0.449 134 Y N 1.890 122.209 120.300 0.031 0.000 2.053 134 Y HA -0.308 4.242 4.550 -0.000 0.000 0.277 134 Y C 2.461 178.379 175.900 0.029 0.000 1.159 134 Y CA 1.952 60.067 58.100 0.025 0.000 1.125 134 Y CB -0.150 38.324 38.460 0.023 0.000 0.969 134 Y HN -0.155 nan 8.280 nan 0.000 0.492 135 R N 0.600 121.125 120.500 0.041 0.000 2.091 135 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 135 R C 2.325 178.580 176.300 -0.076 0.000 1.136 135 R CA 1.850 57.913 56.100 -0.062 0.000 0.959 135 R CB -0.956 29.382 30.300 0.063 0.000 0.856 135 R HN 0.534 nan 8.270 nan 0.000 0.437 136 Q N 0.187 119.977 119.800 -0.016 0.000 1.975 136 Q HA -0.109 4.231 4.340 -0.000 0.000 0.205 136 Q C 2.027 178.028 176.000 0.002 0.000 0.990 136 Q CA 1.845 57.651 55.803 0.004 0.000 0.845 136 Q CB -0.667 28.089 28.738 0.030 0.000 0.913 136 Q HN 0.393 nan 8.270 nan 0.000 0.420 137 L N 0.477 121.698 121.223 -0.003 0.000 2.021 137 L HA -0.299 4.041 4.340 -0.000 0.000 0.215 137 L C 2.059 178.887 176.870 -0.070 0.000 1.074 137 L CA 2.400 57.241 54.840 0.001 0.000 0.760 137 L CB -0.720 41.305 42.059 -0.057 0.000 0.889 137 L HN 0.480 nan 8.230 nan 0.000 0.433 138 D N -0.824 119.435 120.400 -0.235 0.000 2.092 138 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 138 D C 2.077 178.323 176.300 -0.090 0.000 0.994 138 D CA 1.749 55.593 54.000 -0.261 0.000 0.828 138 D CB -0.050 40.453 40.800 -0.495 0.000 0.963 138 D HN 0.157 nan 8.370 nan 0.000 0.450 139 V N 0.856 120.733 119.914 -0.063 0.000 2.287 139 V HA -0.250 3.869 4.120 -0.000 0.000 0.248 139 V C 2.050 178.170 176.094 0.043 0.000 1.053 139 V CA 2.179 64.479 62.300 -0.001 0.000 1.027 139 V CB -0.696 31.125 31.823 -0.003 0.000 0.646 139 V HN 0.217 nan 8.190 nan 0.000 0.447 140 D N -0.016 120.425 120.400 0.069 0.000 2.149 140 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 140 D C 2.040 178.458 176.300 0.196 0.000 0.990 140 D CA 1.412 55.481 54.000 0.115 0.000 0.839 140 D CB -0.234 40.668 40.800 0.171 0.000 0.948 140 D HN 0.424 nan 8.370 nan 0.000 0.460 141 I N 0.627 121.328 120.570 0.218 0.000 2.202 141 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 141 I C 2.346 178.528 176.117 0.109 0.000 1.091 141 I CA 0.781 62.193 61.300 0.188 0.000 1.368 141 I CB -0.220 37.803 38.000 0.039 0.000 1.058 141 I HN -0.055 nan 8.210 nan 0.000 0.410 142 Q N 0.556 120.409 119.800 0.088 0.000 2.135 142 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 142 Q C 2.200 178.326 176.000 0.210 0.000 0.981 142 Q CA 1.550 57.433 55.803 0.133 0.000 0.856 142 Q CB -0.524 28.295 28.738 0.135 0.000 0.902 142 Q HN 0.491 nan 8.270 nan 0.000 0.425 143 R N 0.098 120.684 120.500 0.144 0.000 2.066 143 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 143 R C 2.346 178.708 176.300 0.102 0.000 1.131 143 R CA 0.917 57.091 56.100 0.123 0.000 0.955 143 R CB -0.316 30.013 30.300 0.049 0.000 0.851 143 R HN 0.169 nan 8.270 nan 0.000 0.432 144 L N 1.432 122.697 121.223 0.070 0.000 2.046 144 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 144 L C 1.782 178.656 176.870 0.007 0.000 1.077 144 L CA 1.587 56.448 54.840 0.034 0.000 0.747 144 L CB -0.464 41.644 42.059 0.081 0.000 0.896 144 L HN 0.247 nan 8.230 nan 0.000 0.432 145 N N -1.230 117.475 118.700 0.008 0.000 2.192 145 N HA -0.243 4.497 4.740 -0.000 0.000 0.188 145 N C 1.303 176.687 175.510 -0.211 0.000 1.013 145 N CA 1.509 54.493 53.050 -0.111 0.000 0.863 145 N CB -0.364 38.027 38.487 -0.160 0.000 0.990 145 N HN 0.470 nan 8.380 nan 0.000 0.430 146 W N 0.858 122.095 121.300 -0.105 0.000 3.290 146 W HA 0.138 4.798 4.660 -0.000 0.000 0.287 146 W C 0.813 177.060 176.519 -0.454 0.000 1.288 146 W CA -0.287 56.952 57.345 -0.176 0.000 1.725 146 W CB 0.395 29.801 29.460 -0.090 0.000 1.103 146 W HN 0.132 nan 8.180 nan 0.000 0.670 147 Q N 0.059 119.733 119.800 -0.211 0.000 2.217 147 Q HA 0.314 4.654 4.340 -0.000 0.000 0.340 147 Q C -0.522 175.297 176.000 -0.301 0.000 0.893 147 Q CA 0.000 55.576 55.803 -0.379 0.000 1.142 147 Q CB 0.513 29.152 28.738 -0.164 0.000 1.288 147 Q HN -0.207 nan 8.270 nan 0.000 0.426 148 T N 0.838 115.209 114.554 -0.305 0.000 2.921 148 T HA 0.272 4.622 4.350 -0.000 0.000 0.297 148 T C -1.055 173.705 174.700 0.100 0.000 1.013 148 T CA -0.535 61.521 62.100 -0.073 0.000 0.990 148 T CB 1.960 70.803 68.868 -0.042 0.000 1.023 148 T HN 0.250 nan 8.240 nan 0.000 0.447 149 E N 1.807 122.109 120.200 0.170 0.000 2.259 149 E HA 0.275 4.625 4.350 -0.000 0.000 0.281 149 E C -0.263 176.393 176.600 0.094 0.000 1.037 149 E CA -0.766 55.760 56.400 0.210 0.000 0.854 149 E CB 0.956 30.753 29.700 0.162 0.000 1.051 149 E HN 0.352 nan 8.360 nan 0.000 0.409 150 L N 4.097 125.362 121.223 0.070 0.000 2.562 150 L HA -0.072 4.268 4.340 -0.000 0.000 0.271 150 L C 0.324 177.205 176.870 0.017 0.000 1.167 150 L CA 0.831 55.685 54.840 0.023 0.000 0.917 150 L CB 0.069 42.129 42.059 0.002 0.000 1.187 150 L HN 0.517 nan 8.230 nan 0.000 0.482 151 Q N 0.000 119.807 119.800 0.012 0.000 2.315 151 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 151 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 151 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481