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 2b7h_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTAEEKSL VSGLWAKVNV DEVGGEALGR LLIVYPWTQR FFDSFGDLST DATA SEQUENCE PDSVMSNAKV KAHGKKVLNS FSDGLKNLDN LKGTFAKLSE LHCDKLHVDP DATA SEQUENCE ENFKLLGNVL VCVLAHHFGK EFTPQVQAAY QKVVAGVANA LAHKY 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.967 176.094 -0.211 0.000 1.182 1 V CA 0.000 62.184 62.300 -0.194 0.000 1.235 1 V CB 0.000 31.758 31.823 -0.108 0.000 1.184 2 H N 1.705 120.764 119.070 -0.017 0.000 3.209 2 H HA 0.768 5.302 4.556 -0.036 0.000 0.225 2 H C -0.390 174.917 175.328 -0.036 0.000 1.599 2 H CA -0.890 55.142 56.048 -0.027 0.000 1.691 2 H CB 0.785 30.529 29.762 -0.030 0.000 1.473 2 H HN 0.342 nan 8.280 nan 0.000 0.981 3 L N 1.440 122.737 121.223 0.123 0.000 2.326 3 L HA 0.170 4.489 4.340 -0.036 0.000 0.278 3 L C 0.629 177.503 176.870 0.007 0.000 1.092 3 L CA -0.230 54.621 54.840 0.017 0.000 0.810 3 L CB 1.069 43.102 42.059 -0.042 0.000 1.153 3 L HN 0.715 nan 8.230 nan 0.000 0.439 4 T N -0.378 114.172 114.554 -0.008 0.000 2.795 4 T HA 0.253 4.582 4.350 -0.036 0.000 0.314 4 T C 1.388 176.074 174.700 -0.024 0.000 1.069 4 T CA -0.098 61.995 62.100 -0.012 0.000 1.071 4 T CB 0.638 69.498 68.868 -0.014 0.000 0.988 4 T HN 0.651 nan 8.240 nan 0.000 0.543 5 A N 0.646 123.454 122.820 -0.021 0.000 1.883 5 A HA -0.140 4.159 4.320 -0.036 0.000 0.217 5 A C 2.317 179.884 177.584 -0.029 0.000 1.186 5 A CA 2.141 54.163 52.037 -0.026 0.000 0.624 5 A CB -1.263 17.726 19.000 -0.019 0.000 0.822 5 A HN 1.097 nan 8.150 nan 0.000 0.444 6 E N 0.209 120.395 120.200 -0.024 0.000 2.085 6 E HA -0.235 4.093 4.350 -0.036 0.000 0.194 6 E C 1.768 178.346 176.600 -0.036 0.000 0.994 6 E CA 1.766 58.151 56.400 -0.025 0.000 0.801 6 E CB -0.347 29.341 29.700 -0.020 0.000 0.743 6 E HN 0.716 nan 8.360 nan 0.000 0.453 7 E N 0.273 120.446 120.200 -0.045 0.000 2.106 7 E HA -0.149 4.180 4.350 -0.036 0.000 0.192 7 E C 2.081 178.624 176.600 -0.095 0.000 0.984 7 E CA 1.041 57.400 56.400 -0.068 0.000 0.806 7 E CB 0.004 29.663 29.700 -0.069 0.000 0.750 7 E HN 0.256 nan 8.360 nan 0.000 0.458 8 K N 0.364 120.715 120.400 -0.082 0.000 2.097 8 K HA -0.093 4.206 4.320 -0.036 0.000 0.205 8 K C 2.386 178.943 176.600 -0.071 0.000 1.050 8 K CA 1.051 57.281 56.287 -0.095 0.000 0.938 8 K CB -0.137 32.317 32.500 -0.077 0.000 0.718 8 K HN -0.065 nan 8.250 nan 0.000 0.442 9 S N 1.138 116.811 115.700 -0.045 0.000 2.368 9 S HA -0.079 4.369 4.470 -0.036 0.000 0.225 9 S C 1.916 176.509 174.600 -0.012 0.000 1.030 9 S CA 0.890 59.077 58.200 -0.021 0.000 0.999 9 S CB -0.197 62.995 63.200 -0.014 0.000 0.844 9 S HN 0.195 nan 8.310 nan 0.000 0.459 10 L N 0.830 122.038 121.223 -0.025 0.000 2.042 10 L HA -0.085 4.234 4.340 -0.036 0.000 0.210 10 L C 2.509 179.392 176.870 0.022 0.000 1.076 10 L CA 1.148 55.984 54.840 -0.008 0.000 0.749 10 L CB -0.640 41.402 42.059 -0.028 0.000 0.893 10 L HN 0.257 nan 8.230 nan 0.000 0.432 11 V N -0.245 119.622 119.914 -0.077 0.000 2.283 11 V HA -0.233 3.865 4.120 -0.036 0.000 0.243 11 V C 2.641 178.780 176.094 0.075 0.000 1.039 11 V CA 1.973 64.160 62.300 -0.188 0.000 1.016 11 V CB -0.264 31.262 31.823 -0.495 0.000 0.650 11 V HN 0.607 nan 8.190 nan 0.000 0.449 12 S N 0.602 116.323 115.700 0.036 0.000 2.402 12 S HA -0.080 4.368 4.470 -0.036 0.000 0.229 12 S C 2.071 176.766 174.600 0.158 0.000 1.021 12 S CA 1.252 59.526 58.200 0.123 0.000 0.974 12 S CB -0.818 62.417 63.200 0.058 0.000 0.800 12 S HN 0.546 nan 8.310 nan 0.000 0.484 13 G N 1.667 110.528 108.800 0.101 0.000 2.418 13 G HA2 -0.077 3.862 3.960 -0.036 0.000 0.217 13 G HA3 -0.077 3.862 3.960 -0.036 0.000 0.217 13 G C 1.377 176.321 174.900 0.073 0.000 1.158 13 G CA 0.897 46.045 45.100 0.079 0.000 0.771 13 G HN 0.467 nan 8.290 nan 0.000 0.545 14 L N -0.853 120.411 121.223 0.068 0.000 2.095 14 L HA 0.196 4.515 4.340 -0.036 0.000 0.204 14 L C 2.473 179.349 176.870 0.009 0.000 1.080 14 L CA 1.060 55.820 54.840 -0.133 0.000 0.759 14 L CB -0.307 41.630 42.059 -0.203 0.000 0.914 14 L HN 0.433 nan 8.230 nan 0.000 0.439 15 W N 0.397 121.736 121.300 0.064 0.000 2.338 15 W HA -0.297 4.341 4.660 -0.037 0.000 0.304 15 W C 2.256 178.835 176.519 0.100 0.000 1.212 15 W CA 1.668 59.085 57.345 0.120 0.000 1.264 15 W CB -0.145 29.411 29.460 0.160 0.000 1.142 15 W HN 0.358 nan 8.180 nan 0.000 0.512 16 A N 0.559 123.491 122.820 0.187 0.000 2.093 16 A HA -0.249 4.050 4.320 -0.036 0.000 0.222 16 A C 1.828 179.427 177.584 0.026 0.000 1.162 16 A CA 2.005 54.096 52.037 0.089 0.000 0.655 16 A CB -0.578 18.484 19.000 0.103 0.000 0.805 16 A HN 0.412 nan 8.150 nan 0.000 0.461 17 K N -0.859 119.577 120.400 0.061 0.000 2.358 17 K HA 0.268 4.567 4.320 -0.036 0.000 0.200 17 K C -0.364 176.329 176.600 0.154 0.000 1.030 17 K CA -0.240 56.132 56.287 0.143 0.000 1.097 17 K CB 0.743 33.423 32.500 0.299 0.000 0.862 17 K HN 0.228 nan 8.250 nan 0.000 0.534 18 V N 3.076 122.976 119.914 -0.023 0.000 2.655 18 V HA -0.048 4.050 4.120 -0.036 0.000 0.300 18 V C 0.494 176.444 176.094 -0.239 0.000 1.044 18 V CA -0.400 61.784 62.300 -0.194 0.000 1.095 18 V CB 0.608 31.990 31.823 -0.734 0.000 0.952 18 V HN 0.291 nan 8.190 nan 0.000 0.485 19 N N 4.215 122.785 118.700 -0.217 0.000 2.399 19 N HA 0.017 4.736 4.740 -0.036 0.000 0.259 19 N C 0.865 176.262 175.510 -0.188 0.000 1.160 19 N CA 0.065 53.019 53.050 -0.161 0.000 0.946 19 N CB 1.525 39.952 38.487 -0.101 0.000 1.156 19 N HN 0.586 nan 8.380 nan 0.000 0.489 20 V N 0.623 120.443 119.914 -0.158 0.000 2.970 20 V HA -0.019 4.080 4.120 -0.036 0.000 0.260 20 V C 1.046 177.096 176.094 -0.074 0.000 1.100 20 V CA 1.241 63.462 62.300 -0.131 0.000 1.122 20 V CB -0.129 31.645 31.823 -0.083 0.000 0.721 20 V HN 0.373 nan 8.190 nan 0.000 0.483 21 D N 0.182 120.544 120.400 -0.064 0.000 2.249 21 D HA 0.003 4.621 4.640 -0.036 0.000 0.205 21 D C 2.079 178.358 176.300 -0.035 0.000 0.962 21 D CA 1.010 54.988 54.000 -0.037 0.000 0.860 21 D CB 0.308 41.092 40.800 -0.028 0.000 0.955 21 D HN 0.565 nan 8.370 nan 0.000 0.505 22 E N -0.138 120.029 120.200 -0.055 0.000 2.332 22 E HA 0.061 4.390 4.350 -0.036 0.000 0.202 22 E C 2.332 178.886 176.600 -0.076 0.000 0.877 22 E CA 0.069 56.446 56.400 -0.038 0.000 0.979 22 E CB 0.123 29.827 29.700 0.007 0.000 0.969 22 E HN 0.006 nan 8.360 nan 0.000 0.495 23 V N 1.637 121.440 119.914 -0.186 0.000 2.392 23 V HA -0.196 3.902 4.120 -0.036 0.000 0.249 23 V C 2.331 178.336 176.094 -0.148 0.000 1.059 23 V CA 2.232 64.359 62.300 -0.288 0.000 1.051 23 V CB -0.970 30.582 31.823 -0.450 0.000 0.658 23 V HN 0.323 nan 8.190 nan 0.000 0.455 24 G N -0.028 108.722 108.800 -0.084 0.000 2.421 24 G HA2 -0.153 3.786 3.960 -0.036 0.000 0.216 24 G HA3 -0.153 3.786 3.960 -0.036 0.000 0.216 24 G C 1.617 176.519 174.900 0.004 0.000 1.171 24 G CA 0.893 45.985 45.100 -0.013 0.000 0.775 24 G HN 0.581 nan 8.290 nan 0.000 0.543 25 G N 0.262 109.065 108.800 0.005 0.000 2.421 25 G HA2 -0.043 3.896 3.960 -0.036 0.000 0.217 25 G HA3 -0.043 3.896 3.960 -0.036 0.000 0.217 25 G C 1.609 176.514 174.900 0.009 0.000 1.143 25 G CA 0.954 46.068 45.100 0.023 0.000 0.784 25 G HN 0.518 nan 8.290 nan 0.000 0.541 26 E N 0.479 120.678 120.200 -0.001 0.000 2.072 26 E HA -0.020 4.309 4.350 -0.036 0.000 0.191 26 E C 2.911 179.506 176.600 -0.009 0.000 0.985 26 E CA 0.750 57.154 56.400 0.007 0.000 0.801 26 E CB -0.128 29.600 29.700 0.046 0.000 0.750 26 E HN 0.405 nan 8.360 nan 0.000 0.452 27 A N 1.165 123.970 122.820 -0.024 0.000 1.873 27 A HA -0.154 4.144 4.320 -0.036 0.000 0.215 27 A C 2.156 179.744 177.584 0.007 0.000 1.186 27 A CA 0.984 53.011 52.037 -0.018 0.000 0.616 27 A CB -0.505 18.471 19.000 -0.040 0.000 0.823 27 A HN 0.221 nan 8.150 nan 0.000 0.442 28 L N 0.142 121.372 121.223 0.012 0.000 2.056 28 L HA 0.020 4.339 4.340 -0.036 0.000 0.207 28 L C 2.400 179.235 176.870 -0.059 0.000 1.078 28 L CA 2.296 57.133 54.840 -0.004 0.000 0.749 28 L CB -1.135 40.936 42.059 0.021 0.000 0.901 28 L HN 0.304 nan 8.230 nan 0.000 0.433 29 G N -0.573 108.203 108.800 -0.040 0.000 2.491 29 G HA2 -0.312 3.627 3.960 -0.036 0.000 0.218 29 G HA3 -0.312 3.627 3.960 -0.036 0.000 0.218 29 G C 1.745 176.610 174.900 -0.060 0.000 1.180 29 G CA 0.989 46.059 45.100 -0.050 0.000 0.774 29 G HN 0.417 nan 8.290 nan 0.000 0.562 30 R N -0.478 119.994 120.500 -0.047 0.000 2.115 30 R HA 0.090 4.409 4.340 -0.036 0.000 0.230 30 R C 2.497 178.761 176.300 -0.059 0.000 1.111 30 R CA 0.817 56.877 56.100 -0.067 0.000 0.976 30 R CB -0.445 29.818 30.300 -0.061 0.000 0.870 30 R HN 0.379 nan 8.270 nan 0.000 0.445 31 L N 0.996 122.223 121.223 0.007 0.000 2.012 31 L HA -0.170 4.149 4.340 -0.036 0.000 0.210 31 L C 1.889 178.750 176.870 -0.015 0.000 1.073 31 L CA 1.697 56.595 54.840 0.096 0.000 0.748 31 L CB -0.230 41.889 42.059 0.101 0.000 0.891 31 L HN 0.135 nan 8.230 nan 0.000 0.431 32 L N -1.023 120.149 121.223 -0.085 0.000 2.191 32 L HA -0.208 4.110 4.340 -0.036 0.000 0.212 32 L C 2.348 179.140 176.870 -0.129 0.000 1.103 32 L CA 1.224 55.994 54.840 -0.117 0.000 0.769 32 L CB -0.396 41.573 42.059 -0.149 0.000 0.908 32 L HN 0.336 nan 8.230 nan 0.000 0.438 33 I N -1.538 118.950 120.570 -0.136 0.000 2.429 33 I HA -0.145 4.004 4.170 -0.036 0.000 0.247 33 I C 2.245 178.220 176.117 -0.237 0.000 1.099 33 I CA 0.477 61.688 61.300 -0.148 0.000 1.422 33 I CB 0.018 37.945 38.000 -0.122 0.000 1.112 33 I HN -0.073 nan 8.210 nan 0.000 0.430 34 V N -0.262 119.439 119.914 -0.355 0.000 2.548 34 V HA -0.185 3.913 4.120 -0.036 0.000 0.249 34 V C 0.135 175.688 176.094 -0.902 0.000 1.055 34 V CA 1.330 63.233 62.300 -0.662 0.000 1.065 34 V CB -0.645 30.645 31.823 -0.888 0.000 0.681 34 V HN 0.333 nan 8.190 nan 0.000 0.462 35 Y N -0.966 119.095 120.300 -0.399 0.000 2.748 35 Y HA 0.402 4.929 4.550 -0.037 0.000 0.359 35 Y C -2.064 173.270 175.900 -0.944 0.000 1.030 35 Y CA -2.754 54.771 58.100 -0.959 0.000 1.169 35 Y CB 0.588 38.359 38.460 -1.147 0.000 1.127 35 Y HN 0.167 nan 8.280 nan 0.000 0.644 36 P HA -0.141 nan 4.420 nan 0.000 0.222 36 P C 1.290 178.565 177.300 -0.042 0.000 1.147 36 P CA 1.314 64.335 63.100 -0.132 0.000 0.790 36 P CB -0.043 31.659 31.700 0.003 0.000 0.780 37 W N 0.337 121.709 121.300 0.119 0.000 2.364 37 W HA -0.160 4.475 4.660 -0.041 0.000 0.281 37 W C 1.564 178.157 176.519 0.124 0.000 1.219 37 W CA 1.640 59.035 57.345 0.084 0.000 1.220 37 W CB -2.602 26.903 29.460 0.075 0.000 1.127 37 W HN -0.062 nan 8.180 nan 0.000 0.556 38 T N -1.304 113.134 114.554 -0.193 0.000 2.929 38 T HA -0.246 4.083 4.350 -0.036 0.000 0.271 38 T C 1.526 176.465 174.700 0.398 0.000 1.085 38 T CA 1.695 63.925 62.100 0.217 0.000 1.125 38 T CB -0.680 68.235 68.868 0.078 0.000 0.874 38 T HN 0.512 nan 8.240 nan 0.000 0.494 39 Q N 0.581 120.493 119.800 0.186 0.000 2.291 39 Q HA -0.053 4.266 4.340 -0.036 0.000 0.206 39 Q C 2.425 178.496 176.000 0.118 0.000 0.976 39 Q CA 1.042 56.968 55.803 0.204 0.000 0.875 39 Q CB -0.322 28.464 28.738 0.079 0.000 0.927 39 Q HN 0.615 nan 8.270 nan 0.000 0.450 40 R N 0.421 120.891 120.500 -0.049 0.000 2.139 40 R HA -0.165 4.153 4.340 -0.036 0.000 0.243 40 R C 1.055 177.099 176.300 -0.427 0.000 1.145 40 R CA 1.285 57.214 56.100 -0.286 0.000 0.976 40 R CB -0.072 29.944 30.300 -0.473 0.000 0.866 40 R HN 0.184 nan 8.270 nan 0.000 0.449 41 F N -1.050 118.799 119.950 -0.168 0.000 2.811 41 F HA 0.115 4.629 4.527 -0.022 0.000 0.301 41 F C 0.287 175.522 175.800 -0.943 0.000 1.151 41 F CA 0.380 58.035 58.000 -0.575 0.000 1.412 41 F CB 0.362 38.894 39.000 -0.782 0.000 1.113 41 F HN -0.067 nan 8.300 nan 0.000 0.579 42 F N -1.045 118.807 119.950 -0.164 0.000 2.790 42 F HA 0.249 4.758 4.527 -0.030 0.000 0.371 42 F C 0.963 176.669 175.800 -0.157 0.000 1.293 42 F CA -0.770 56.959 58.000 -0.451 0.000 1.205 42 F CB -0.265 38.289 39.000 -0.742 0.000 1.047 42 F HN -0.220 nan 8.300 nan 0.000 0.510 43 D N 0.056 120.477 120.400 0.035 0.000 2.218 43 D HA -0.142 4.477 4.640 -0.036 0.000 0.204 43 D C 2.265 178.658 176.300 0.156 0.000 0.976 43 D CA 1.638 55.684 54.000 0.078 0.000 0.853 43 D CB 0.043 40.858 40.800 0.024 0.000 0.939 43 D HN 0.300 nan 8.370 nan 0.000 0.481 44 S N -0.807 115.034 115.700 0.236 0.000 2.603 44 S HA -0.019 4.430 4.470 -0.036 0.000 0.220 44 S C 1.359 176.215 174.600 0.427 0.000 0.967 44 S CA -0.095 58.280 58.200 0.292 0.000 0.920 44 S CB -0.342 63.019 63.200 0.269 0.000 0.773 44 S HN 0.010 nan 8.310 nan 0.000 0.529 45 F N 2.584 122.599 119.950 0.108 0.000 2.776 45 F HA 0.442 4.949 4.527 -0.033 0.000 0.300 45 F C 1.858 177.698 175.800 0.067 0.000 1.116 45 F CA -0.406 57.656 58.000 0.103 0.000 1.375 45 F CB -0.510 38.578 39.000 0.147 0.000 1.109 45 F HN 0.474 nan 8.300 nan 0.000 0.585 46 G N 0.069 109.010 108.800 0.234 0.000 2.584 46 G HA2 -0.264 3.675 3.960 -0.036 0.000 0.229 46 G HA3 -0.264 3.675 3.960 -0.036 0.000 0.229 46 G C -0.615 174.359 174.900 0.124 0.000 1.320 46 G CA -0.475 44.704 45.100 0.132 0.000 0.891 46 G HN 0.116 nan 8.290 nan 0.000 0.573 47 D N 0.767 121.216 120.400 0.083 0.000 2.479 47 D HA 0.264 4.883 4.640 -0.036 0.000 0.257 47 D C 1.253 177.593 176.300 0.068 0.000 1.230 47 D CA 0.488 54.526 54.000 0.063 0.000 0.912 47 D CB -0.002 40.824 40.800 0.042 0.000 1.130 47 D HN 0.461 nan 8.370 nan 0.000 0.515 48 L N 2.788 124.047 121.223 0.060 0.000 3.267 48 L HA 0.053 4.372 4.340 -0.036 0.000 0.289 48 L C 1.631 178.514 176.870 0.022 0.000 1.260 48 L CA -0.115 54.751 54.840 0.042 0.000 1.034 48 L CB 0.308 42.396 42.059 0.049 0.000 1.413 48 L HN 0.304 nan 8.230 nan 0.000 0.594 49 S N -1.608 114.106 115.700 0.022 0.000 2.593 49 S HA 0.058 4.507 4.470 -0.036 0.000 0.217 49 S C 0.831 175.434 174.600 0.005 0.000 0.966 49 S CA 0.310 58.519 58.200 0.015 0.000 0.914 49 S CB -0.263 62.948 63.200 0.018 0.000 0.776 49 S HN 0.438 nan 8.310 nan 0.000 0.523 50 T N -3.244 111.310 114.554 0.001 0.000 2.868 50 T HA 0.559 4.887 4.350 -0.036 0.000 0.306 50 T C -2.881 171.810 174.700 -0.015 0.000 1.224 50 T CA -1.610 60.485 62.100 -0.007 0.000 1.012 50 T CB 1.447 70.312 68.868 -0.005 0.000 1.221 50 T HN -0.262 nan 8.240 nan 0.000 0.499 51 P HA -0.058 nan 4.420 nan 0.000 0.216 51 P C 0.818 178.105 177.300 -0.022 0.000 1.150 51 P CA 1.129 64.210 63.100 -0.031 0.000 0.843 51 P CB 0.020 31.696 31.700 -0.039 0.000 0.787 52 D N -1.112 119.278 120.400 -0.015 0.000 2.117 52 D HA -0.110 4.508 4.640 -0.036 0.000 0.198 52 D C 2.115 178.413 176.300 -0.003 0.000 0.982 52 D CA 1.646 55.640 54.000 -0.010 0.000 0.828 52 D CB -0.682 40.113 40.800 -0.009 0.000 0.967 52 D HN 0.201 nan 8.370 nan 0.000 0.464 53 S N -0.023 115.678 115.700 0.001 0.000 2.382 53 S HA -0.116 4.332 4.470 -0.036 0.000 0.228 53 S C 2.272 176.881 174.600 0.015 0.000 1.027 53 S CA 0.819 59.026 58.200 0.011 0.000 0.991 53 S CB -0.744 62.466 63.200 0.016 0.000 0.823 53 S HN 0.084 nan 8.310 nan 0.000 0.469 54 V N 2.125 122.043 119.914 0.005 0.000 2.295 54 V HA -0.140 3.959 4.120 -0.036 0.000 0.246 54 V C 2.600 178.697 176.094 0.004 0.000 1.049 54 V CA 1.869 64.171 62.300 0.002 0.000 1.024 54 V CB -0.731 31.078 31.823 -0.023 0.000 0.648 54 V HN 0.454 nan 8.190 nan 0.000 0.447 55 M N 0.591 120.188 119.600 -0.004 0.000 2.492 55 M HA 0.006 4.465 4.480 -0.036 0.000 0.262 55 M C 2.037 178.339 176.300 0.005 0.000 1.090 55 M CA 1.521 56.820 55.300 -0.002 0.000 1.110 55 M CB -1.137 31.458 32.600 -0.009 0.000 1.407 55 M HN 0.620 nan 8.290 nan 0.000 0.470 56 S N -1.093 114.611 115.700 0.007 0.000 2.557 56 S HA 0.105 4.554 4.470 -0.036 0.000 0.223 56 S C 0.596 175.204 174.600 0.014 0.000 0.969 56 S CA -0.573 57.631 58.200 0.007 0.000 0.927 56 S CB -0.323 62.880 63.200 0.004 0.000 0.806 56 S HN 0.367 nan 8.310 nan 0.000 0.489 57 N N 2.177 120.892 118.700 0.024 0.000 2.416 57 N HA 0.262 4.981 4.740 -0.036 0.000 0.265 57 N C 1.214 176.739 175.510 0.026 0.000 1.195 57 N CA 0.567 53.640 53.050 0.037 0.000 0.943 57 N CB 1.216 39.747 38.487 0.074 0.000 1.115 57 N HN 0.335 nan 8.380 nan 0.000 0.481 58 A N 4.872 127.694 122.820 0.003 0.000 1.940 58 A HA -0.190 4.108 4.320 -0.036 0.000 0.219 58 A C 2.104 179.664 177.584 -0.039 0.000 1.176 58 A CA 1.513 53.542 52.037 -0.014 0.000 0.631 58 A CB -0.281 18.705 19.000 -0.023 0.000 0.814 58 A HN 0.784 nan 8.150 nan 0.000 0.446 59 K N -0.582 119.760 120.400 -0.097 0.000 2.155 59 K HA -0.003 4.295 4.320 -0.036 0.000 0.203 59 K C 1.745 178.278 176.600 -0.111 0.000 1.052 59 K CA 1.088 57.206 56.287 -0.281 0.000 0.948 59 K CB -0.168 31.930 32.500 -0.670 0.000 0.728 59 K HN 0.213 nan 8.250 nan 0.000 0.448 60 V N 1.835 121.830 119.914 0.134 0.000 2.332 60 V HA -0.270 3.829 4.120 -0.036 0.000 0.248 60 V C 2.056 178.241 176.094 0.152 0.000 1.055 60 V CA 1.835 64.283 62.300 0.246 0.000 1.038 60 V CB -0.320 31.586 31.823 0.138 0.000 0.651 60 V HN 0.346 nan 8.190 nan 0.000 0.450 61 K N -0.053 120.393 120.400 0.077 0.000 2.057 61 K HA -0.072 4.226 4.320 -0.036 0.000 0.206 61 K C 2.277 178.910 176.600 0.056 0.000 1.050 61 K CA 1.420 57.737 56.287 0.050 0.000 0.935 61 K CB -0.341 32.173 32.500 0.023 0.000 0.715 61 K HN 0.477 nan 8.250 nan 0.000 0.439 62 A N 0.811 123.661 122.820 0.050 0.000 1.897 62 A HA -0.182 4.117 4.320 -0.036 0.000 0.215 62 A C 1.958 179.607 177.584 0.107 0.000 1.181 62 A CA 1.562 53.628 52.037 0.047 0.000 0.620 62 A CB -0.670 18.335 19.000 0.008 0.000 0.821 62 A HN 0.348 nan 8.150 nan 0.000 0.443 63 H N -0.199 118.919 119.070 0.080 0.000 2.357 63 H HA -0.003 4.534 4.556 -0.033 0.000 0.301 63 H C 2.121 177.565 175.328 0.194 0.000 1.082 63 H CA 1.780 57.943 56.048 0.193 0.000 1.342 63 H CB -0.546 29.466 29.762 0.416 0.000 1.389 63 H HN 0.332 nan 8.280 nan 0.000 0.511 64 G N 0.387 109.244 108.800 0.094 0.000 2.450 64 G HA2 -0.321 3.617 3.960 -0.036 0.000 0.220 64 G HA3 -0.321 3.617 3.960 -0.036 0.000 0.220 64 G C 1.698 176.606 174.900 0.012 0.000 1.130 64 G CA 0.846 45.963 45.100 0.029 0.000 0.760 64 G HN 0.474 nan 8.290 nan 0.000 0.557 65 K N 0.515 120.928 120.400 0.020 0.000 2.103 65 K HA -0.013 4.286 4.320 -0.036 0.000 0.204 65 K C 2.414 179.039 176.600 0.042 0.000 1.052 65 K CA 1.058 57.362 56.287 0.029 0.000 0.945 65 K CB -0.158 32.356 32.500 0.025 0.000 0.722 65 K HN 0.202 nan 8.250 nan 0.000 0.443 66 K N 0.292 120.698 120.400 0.009 0.000 2.057 66 K HA -0.107 4.191 4.320 -0.036 0.000 0.207 66 K C 2.009 178.621 176.600 0.020 0.000 1.049 66 K CA 1.466 57.761 56.287 0.013 0.000 0.931 66 K CB -0.056 32.452 32.500 0.014 0.000 0.714 66 K HN -0.022 nan 8.250 nan 0.000 0.440 67 V N 1.549 121.428 119.914 -0.059 0.000 2.295 67 V HA -0.240 3.858 4.120 -0.036 0.000 0.246 67 V C 2.186 178.470 176.094 0.317 0.000 1.049 67 V CA 1.479 63.829 62.300 0.083 0.000 1.024 67 V CB -0.393 31.473 31.823 0.071 0.000 0.648 67 V HN 0.251 nan 8.190 nan 0.000 0.447 68 L N 1.017 122.405 121.223 0.276 0.000 2.079 68 L HA -0.198 4.121 4.340 -0.036 0.000 0.210 68 L C 2.310 179.454 176.870 0.457 0.000 1.081 68 L CA 2.188 57.262 54.840 0.390 0.000 0.752 68 L CB -0.968 41.204 42.059 0.188 0.000 0.896 68 L HN 0.457 nan 8.230 nan 0.000 0.433 69 N N -1.512 117.356 118.700 0.280 0.000 2.309 69 N HA -0.198 4.521 4.740 -0.036 0.000 0.182 69 N C 1.914 177.553 175.510 0.214 0.000 1.018 69 N CA 1.234 54.429 53.050 0.242 0.000 0.876 69 N CB 0.114 38.685 38.487 0.139 0.000 0.972 69 N HN 0.465 nan 8.380 nan 0.000 0.434 70 S N -0.417 115.401 115.700 0.197 0.000 2.387 70 S HA -0.017 4.432 4.470 -0.036 0.000 0.226 70 S C 1.714 176.428 174.600 0.189 0.000 1.026 70 S CA 0.467 58.745 58.200 0.130 0.000 0.972 70 S CB -0.441 62.835 63.200 0.126 0.000 0.814 70 S HN 0.320 nan 8.310 nan 0.000 0.477 71 F N 2.195 122.280 119.950 0.226 0.000 2.126 71 F HA -0.084 4.421 4.527 -0.036 0.000 0.299 71 F C 2.867 178.649 175.800 -0.030 0.000 1.096 71 F CA 1.603 59.683 58.000 0.133 0.000 1.255 71 F CB -0.659 38.415 39.000 0.124 0.000 0.997 71 F HN 0.197 nan 8.300 nan 0.000 0.479 72 S N -0.307 115.581 115.700 0.313 0.000 2.368 72 S HA -0.197 4.251 4.470 -0.036 0.000 0.225 72 S C 1.636 176.261 174.600 0.041 0.000 1.030 72 S CA 1.421 59.736 58.200 0.192 0.000 0.999 72 S CB -0.424 63.080 63.200 0.506 0.000 0.844 72 S HN 0.361 nan 8.310 nan 0.000 0.459 73 D N 1.478 121.899 120.400 0.036 0.000 2.104 73 D HA -0.079 4.539 4.640 -0.036 0.000 0.194 73 D C 2.205 178.420 176.300 -0.140 0.000 0.994 73 D CA 1.390 55.338 54.000 -0.087 0.000 0.830 73 D CB -0.887 39.802 40.800 -0.185 0.000 0.959 73 D HN 0.473 nan 8.370 nan 0.000 0.452 74 G N 0.926 109.688 108.800 -0.064 0.000 2.446 74 G HA2 -0.221 3.717 3.960 -0.036 0.000 0.217 74 G HA3 -0.221 3.717 3.960 -0.036 0.000 0.217 74 G C 1.807 176.677 174.900 -0.051 0.000 1.168 74 G CA 0.383 45.520 45.100 0.062 0.000 0.771 74 G HN 0.266 nan 8.290 nan 0.000 0.551 75 L N -0.157 120.978 121.223 -0.147 0.000 2.265 75 L HA -0.004 4.314 4.340 -0.036 0.000 0.215 75 L C 2.715 179.487 176.870 -0.162 0.000 1.117 75 L CA 0.987 55.682 54.840 -0.243 0.000 0.782 75 L CB -0.114 41.631 42.059 -0.523 0.000 0.914 75 L HN 0.188 nan 8.230 nan 0.000 0.441 76 K N -0.552 119.780 120.400 -0.114 0.000 2.418 76 K HA 0.003 4.302 4.320 -0.036 0.000 0.195 76 K C 0.516 177.061 176.600 -0.092 0.000 1.035 76 K CA 0.431 56.670 56.287 -0.079 0.000 1.003 76 K CB 0.048 32.520 32.500 -0.045 0.000 0.793 76 K HN 0.241 nan 8.250 nan 0.000 0.494 77 N N 0.794 119.428 118.700 -0.110 0.000 2.733 77 N HA 0.167 4.886 4.740 -0.036 0.000 0.271 77 N C 0.209 175.647 175.510 -0.120 0.000 1.720 77 N CA -0.039 52.942 53.050 -0.115 0.000 0.803 77 N CB 0.480 38.893 38.487 -0.122 0.000 1.208 77 N HN -0.054 nan 8.380 nan 0.000 0.498 78 L N -0.156 120.980 121.223 -0.146 0.000 2.362 78 L HA -0.042 4.276 4.340 -0.036 0.000 0.219 78 L C 0.732 177.404 176.870 -0.330 0.000 1.134 78 L CA 0.946 55.675 54.840 -0.185 0.000 0.807 78 L CB 0.063 42.003 42.059 -0.198 0.000 0.927 78 L HN 0.362 nan 8.230 nan 0.000 0.447 79 D N -1.082 119.135 120.400 -0.306 0.000 2.340 79 D HA 0.003 4.621 4.640 -0.036 0.000 0.217 79 D C 0.419 176.632 176.300 -0.144 0.000 1.081 79 D CA 0.382 54.175 54.000 -0.345 0.000 0.842 79 D CB 0.138 40.788 40.800 -0.249 0.000 0.934 79 D HN 0.122 nan 8.370 nan 0.000 0.511 80 N N 0.509 119.145 118.700 -0.107 0.000 2.646 80 N HA 0.126 4.845 4.740 -0.036 0.000 0.296 80 N C 0.842 176.326 175.510 -0.042 0.000 1.886 80 N CA -0.041 52.970 53.050 -0.065 0.000 0.855 80 N CB 0.059 38.498 38.487 -0.080 0.000 1.336 80 N HN -0.093 nan 8.380 nan 0.000 0.496 81 L N -0.394 120.843 121.223 0.024 0.000 2.131 81 L HA -0.100 4.219 4.340 -0.036 0.000 0.210 81 L C 2.285 179.252 176.870 0.161 0.000 1.092 81 L CA 0.966 55.898 54.840 0.154 0.000 0.759 81 L CB -0.246 41.926 42.059 0.189 0.000 0.903 81 L HN 0.220 nan 8.230 nan 0.000 0.435 82 K N 1.009 121.428 120.400 0.030 0.000 1.991 82 K HA -0.137 4.162 4.320 -0.036 0.000 0.212 82 K C 1.966 178.541 176.600 -0.041 0.000 1.049 82 K CA 1.969 58.224 56.287 -0.054 0.000 0.932 82 K CB -1.059 31.314 32.500 -0.211 0.000 0.717 82 K HN 0.166 nan 8.250 nan 0.000 0.441 83 G N -0.611 108.149 108.800 -0.068 0.000 2.459 83 G HA2 -0.252 3.687 3.960 -0.036 0.000 0.217 83 G HA3 -0.252 3.687 3.960 -0.036 0.000 0.217 83 G C 1.534 176.355 174.900 -0.131 0.000 1.183 83 G CA 1.583 46.632 45.100 -0.085 0.000 0.776 83 G HN 0.456 nan 8.290 nan 0.000 0.552 84 T N 0.690 115.118 114.554 -0.210 0.000 2.803 84 T HA -0.094 4.234 4.350 -0.036 0.000 0.269 84 T C 1.569 175.909 174.700 -0.600 0.000 1.052 84 T CA 1.099 62.924 62.100 -0.458 0.000 1.136 84 T CB -0.253 68.200 68.868 -0.691 0.000 0.864 84 T HN 0.265 nan 8.240 nan 0.000 0.467 85 F N 0.092 119.974 119.950 -0.113 0.000 2.661 85 F HA 0.568 5.073 4.527 -0.036 0.000 0.306 85 F C 1.955 177.700 175.800 -0.091 0.000 1.094 85 F CA -0.744 57.176 58.000 -0.133 0.000 1.254 85 F CB -0.415 38.466 39.000 -0.199 0.000 1.040 85 F HN 0.055 nan 8.300 nan 0.000 0.562 86 A N 0.678 123.524 122.820 0.043 0.000 1.859 86 A HA -0.272 4.027 4.320 -0.036 0.000 0.217 86 A C 2.344 179.960 177.584 0.054 0.000 1.198 86 A CA 2.124 54.186 52.037 0.041 0.000 0.629 86 A CB -0.619 18.382 19.000 0.003 0.000 0.830 86 A HN 0.319 nan 8.150 nan 0.000 0.446 87 K N -0.572 119.845 120.400 0.029 0.000 2.032 87 K HA -0.109 4.189 4.320 -0.036 0.000 0.209 87 K C 1.918 178.566 176.600 0.080 0.000 1.048 87 K CA 1.640 57.950 56.287 0.039 0.000 0.927 87 K CB -0.331 32.175 32.500 0.010 0.000 0.712 87 K HN 0.491 nan 8.250 nan 0.000 0.441 88 L N 0.122 121.407 121.223 0.102 0.000 2.093 88 L HA -0.148 4.171 4.340 -0.036 0.000 0.208 88 L C 2.630 179.625 176.870 0.209 0.000 1.085 88 L CA 1.107 56.061 54.840 0.190 0.000 0.755 88 L CB -0.444 41.730 42.059 0.191 0.000 0.904 88 L HN 0.277 nan 8.230 nan 0.000 0.435 89 S N 0.045 115.808 115.700 0.104 0.000 2.356 89 S HA -0.214 4.235 4.470 -0.036 0.000 0.223 89 S C 1.824 176.528 174.600 0.173 0.000 1.032 89 S CA 1.601 59.858 58.200 0.096 0.000 1.005 89 S CB -0.098 63.162 63.200 0.100 0.000 0.867 89 S HN 0.469 nan 8.310 nan 0.000 0.449 90 E N 0.546 120.832 120.200 0.144 0.000 2.077 90 E HA -0.150 4.178 4.350 -0.036 0.000 0.193 90 E C 2.115 178.776 176.600 0.103 0.000 0.989 90 E CA 1.322 57.802 56.400 0.133 0.000 0.800 90 E CB -0.371 29.390 29.700 0.101 0.000 0.746 90 E HN 0.446 nan 8.360 nan 0.000 0.452 91 L N 0.927 122.203 121.223 0.089 0.000 1.971 91 L HA -0.230 4.088 4.340 -0.036 0.000 0.215 91 L C 2.032 178.872 176.870 -0.050 0.000 1.072 91 L CA 2.122 56.965 54.840 0.005 0.000 0.758 91 L CB -0.567 41.488 42.059 -0.007 0.000 0.889 91 L HN 0.088 nan 8.230 nan 0.000 0.433 92 H N -1.940 117.140 119.070 0.017 0.000 2.423 92 H HA -0.130 4.405 4.556 -0.035 0.000 0.297 92 H C 2.354 177.716 175.328 0.056 0.000 1.075 92 H CA 1.733 57.810 56.048 0.049 0.000 1.342 92 H CB -0.504 29.363 29.762 0.175 0.000 1.395 92 H HN 0.614 nan 8.280 nan 0.000 0.530 93 C N 0.302 119.730 119.300 0.213 0.000 2.602 93 C HA -0.039 4.400 4.460 -0.036 0.000 0.282 93 C C 2.050 177.075 174.990 0.057 0.000 1.313 93 C CA 0.833 59.944 59.018 0.154 0.000 1.699 93 C CB -0.323 27.544 27.740 0.212 0.000 2.124 93 C HN 0.480 nan 8.230 nan 0.000 0.509 94 D N 0.421 120.849 120.400 0.048 0.000 2.213 94 D HA 0.002 4.620 4.640 -0.036 0.000 0.205 94 D C 2.259 178.499 176.300 -0.101 0.000 0.961 94 D CA 0.984 55.012 54.000 0.046 0.000 0.853 94 D CB -0.225 40.635 40.800 0.099 0.000 0.967 94 D HN 0.499 nan 8.370 nan 0.000 0.496 95 K N -0.070 120.189 120.400 -0.235 0.000 2.262 95 K HA 0.239 4.538 4.320 -0.036 0.000 0.200 95 K C 2.132 178.332 176.600 -0.667 0.000 1.058 95 K CA 0.171 56.254 56.287 -0.341 0.000 0.974 95 K CB 0.224 32.629 32.500 -0.157 0.000 0.910 95 K HN 0.172 nan 8.250 nan 0.000 0.484 96 L N -0.340 120.572 121.223 -0.518 0.000 2.354 96 L HA 0.089 4.408 4.340 -0.036 0.000 0.212 96 L C -0.240 176.484 176.870 -0.244 0.000 1.091 96 L CA 0.336 54.952 54.840 -0.374 0.000 0.828 96 L CB -0.567 41.295 42.059 -0.328 0.000 0.973 96 L HN 0.374 nan 8.230 nan 0.000 0.461 97 H N -1.940 117.166 119.070 0.061 0.000 2.826 97 H HA -0.104 4.438 4.556 -0.024 0.000 0.306 97 H C -0.383 175.025 175.328 0.133 0.000 1.235 97 H CA -0.281 55.822 56.048 0.091 0.000 1.150 97 H CB -2.171 27.657 29.762 0.111 0.000 1.409 97 H HN 0.044 nan 8.280 nan 0.000 0.420 98 V N 1.231 121.136 119.914 -0.015 0.000 2.432 98 V HA 0.010 4.109 4.120 -0.036 0.000 0.271 98 V C 1.040 177.015 176.094 -0.198 0.000 1.046 98 V CA -0.296 61.836 62.300 -0.280 0.000 0.945 98 V CB 1.326 32.897 31.823 -0.420 0.000 0.992 98 V HN 0.414 nan 8.190 nan 0.000 0.471 99 D N 6.977 127.315 120.400 -0.104 0.000 2.458 99 D HA 0.049 4.667 4.640 -0.036 0.000 0.243 99 D C -1.590 174.394 176.300 -0.528 0.000 1.146 99 D CA -1.170 52.714 54.000 -0.193 0.000 0.877 99 D CB 2.048 42.803 40.800 -0.074 0.000 1.176 99 D HN 0.254 nan 8.370 nan 0.000 0.461 100 P HA -0.139 nan 4.420 nan 0.000 0.220 100 P C 0.984 177.965 177.300 -0.532 0.000 1.148 100 P CA 0.828 63.366 63.100 -0.937 0.000 0.803 100 P CB 0.246 31.777 31.700 -0.281 0.000 0.782 101 E N 0.524 120.562 120.200 -0.271 0.000 2.147 101 E HA -0.238 4.090 4.350 -0.036 0.000 0.199 101 E C 1.649 178.181 176.600 -0.113 0.000 1.005 101 E CA 1.650 57.972 56.400 -0.130 0.000 0.810 101 E CB -1.004 28.651 29.700 -0.076 0.000 0.736 101 E HN 0.213 nan 8.360 nan 0.000 0.460 102 N N -0.497 118.101 118.700 -0.171 0.000 2.309 102 N HA -0.117 4.602 4.740 -0.036 0.000 0.182 102 N C 1.443 176.967 175.510 0.024 0.000 1.018 102 N CA 1.037 54.048 53.050 -0.065 0.000 0.876 102 N CB -0.300 38.194 38.487 0.010 0.000 0.972 102 N HN 0.234 nan 8.380 nan 0.000 0.434 103 F N 1.927 121.866 119.950 -0.017 0.000 2.126 103 F HA -0.071 4.435 4.527 -0.034 0.000 0.299 103 F C 2.319 178.120 175.800 0.002 0.000 1.096 103 F CA 0.693 58.671 58.000 -0.037 0.000 1.255 103 F CB -0.791 38.146 39.000 -0.106 0.000 0.997 103 F HN -0.038 nan 8.300 nan 0.000 0.479 104 K N 0.243 120.739 120.400 0.161 0.000 2.057 104 K HA -0.093 4.205 4.320 -0.036 0.000 0.206 104 K C 2.150 178.787 176.600 0.062 0.000 1.050 104 K CA 1.024 57.372 56.287 0.102 0.000 0.935 104 K CB -0.440 32.095 32.500 0.058 0.000 0.715 104 K HN 0.227 nan 8.250 nan 0.000 0.439 105 L N 0.589 121.801 121.223 -0.018 0.000 2.012 105 L HA -0.215 4.104 4.340 -0.036 0.000 0.210 105 L C 2.410 179.273 176.870 -0.011 0.000 1.073 105 L CA 0.714 55.469 54.840 -0.142 0.000 0.748 105 L CB -0.474 41.293 42.059 -0.486 0.000 0.891 105 L HN 0.196 nan 8.230 nan 0.000 0.431 106 L N 0.364 121.630 121.223 0.071 0.000 2.046 106 L HA -0.084 4.234 4.340 -0.036 0.000 0.208 106 L C 2.376 179.333 176.870 0.145 0.000 1.077 106 L CA 2.155 57.081 54.840 0.144 0.000 0.747 106 L CB -1.150 41.046 42.059 0.228 0.000 0.896 106 L HN 0.144 nan 8.230 nan 0.000 0.432 107 G N -0.929 107.988 108.800 0.194 0.000 2.440 107 G HA2 -0.323 3.615 3.960 -0.036 0.000 0.218 107 G HA3 -0.323 3.615 3.960 -0.036 0.000 0.218 107 G C 1.455 176.407 174.900 0.086 0.000 1.154 107 G CA 1.053 46.253 45.100 0.167 0.000 0.767 107 G HN 0.589 nan 8.290 nan 0.000 0.552 108 N N -0.275 118.484 118.700 0.099 0.000 2.270 108 N HA -0.053 4.665 4.740 -0.036 0.000 0.181 108 N C 2.176 177.737 175.510 0.084 0.000 1.016 108 N CA 0.602 53.712 53.050 0.100 0.000 0.870 108 N CB 0.043 38.594 38.487 0.107 0.000 0.979 108 N HN 0.177 nan 8.380 nan 0.000 0.431 109 V N 1.399 121.367 119.914 0.090 0.000 2.427 109 V HA -0.169 3.930 4.120 -0.036 0.000 0.248 109 V C 2.184 178.273 176.094 -0.009 0.000 1.051 109 V CA 1.036 63.380 62.300 0.073 0.000 1.048 109 V CB -0.401 31.491 31.823 0.115 0.000 0.666 109 V HN 0.295 nan 8.190 nan 0.000 0.456 110 L N 0.134 121.327 121.223 -0.050 0.000 2.042 110 L HA -0.129 4.189 4.340 -0.036 0.000 0.210 110 L C 2.367 179.144 176.870 -0.154 0.000 1.076 110 L CA 1.912 56.664 54.840 -0.146 0.000 0.749 110 L CB -0.614 41.256 42.059 -0.315 0.000 0.893 110 L HN 0.118 nan 8.230 nan 0.000 0.432 111 V N -0.930 118.938 119.914 -0.077 0.000 2.332 111 V HA -0.389 3.710 4.120 -0.036 0.000 0.248 111 V C 2.680 178.660 176.094 -0.191 0.000 1.055 111 V CA 1.982 64.243 62.300 -0.065 0.000 1.038 111 V CB -0.886 31.030 31.823 0.155 0.000 0.651 111 V HN 0.684 nan 8.190 nan 0.000 0.450 112 C N -0.729 118.528 119.300 -0.072 0.000 2.413 112 C HA -0.134 4.304 4.460 -0.036 0.000 0.276 112 C C 2.739 177.673 174.990 -0.093 0.000 1.248 112 C CA 1.071 60.050 59.018 -0.065 0.000 1.742 112 C CB -0.910 26.820 27.740 -0.017 0.000 2.017 112 C HN 0.458 nan 8.230 nan 0.000 0.481 113 V N 0.791 120.650 119.914 -0.093 0.000 2.358 113 V HA -0.198 3.901 4.120 -0.036 0.000 0.246 113 V C 2.322 178.356 176.094 -0.100 0.000 1.047 113 V CA 1.724 64.012 62.300 -0.021 0.000 1.035 113 V CB -0.605 31.165 31.823 -0.089 0.000 0.658 113 V HN 0.554 nan 8.190 nan 0.000 0.452 114 L N 0.140 121.171 121.223 -0.320 0.000 2.042 114 L HA -0.189 4.129 4.340 -0.036 0.000 0.210 114 L C 2.773 179.308 176.870 -0.558 0.000 1.076 114 L CA 1.672 56.244 54.840 -0.446 0.000 0.749 114 L CB -0.879 40.688 42.059 -0.819 0.000 0.893 114 L HN 0.369 nan 8.230 nan 0.000 0.432 115 A N -0.943 121.375 122.820 -0.836 0.000 1.883 115 A HA -0.297 4.002 4.320 -0.036 0.000 0.217 115 A C 2.262 179.836 177.584 -0.017 0.000 1.186 115 A CA 1.878 53.692 52.037 -0.371 0.000 0.624 115 A CB -1.060 17.868 19.000 -0.120 0.000 0.822 115 A HN 0.542 nan 8.150 nan 0.000 0.444 116 H N -1.735 117.274 119.070 -0.101 0.000 2.353 116 H HA -0.172 4.362 4.556 -0.035 0.000 0.300 116 H C 2.037 177.307 175.328 -0.097 0.000 1.090 116 H CA 1.821 57.835 56.048 -0.057 0.000 1.327 116 H CB -0.144 29.604 29.762 -0.023 0.000 1.383 116 H HN 0.695 nan 8.280 nan 0.000 0.508 117 H N -1.361 117.517 119.070 -0.319 0.000 2.436 117 H HA -0.076 4.459 4.556 -0.036 0.000 0.294 117 H C 1.434 176.390 175.328 -0.620 0.000 1.048 117 H CA 1.107 56.821 56.048 -0.556 0.000 1.353 117 H CB 0.191 29.555 29.762 -0.664 0.000 1.414 117 H HN 0.361 nan 8.280 nan 0.000 0.536 118 F N -0.153 119.782 119.950 -0.025 0.000 2.717 118 F HA 0.185 4.691 4.527 -0.036 0.000 0.295 118 F C 1.906 177.733 175.800 0.044 0.000 1.117 118 F CA 0.534 58.545 58.000 0.019 0.000 1.361 118 F CB 0.323 39.369 39.000 0.076 0.000 1.112 118 F HN 0.216 nan 8.300 nan 0.000 0.594 119 G N 1.096 109.995 108.800 0.165 0.000 2.591 119 G HA2 -0.455 3.483 3.960 -0.036 0.000 0.298 119 G HA3 -0.455 3.483 3.960 -0.036 0.000 0.298 119 G C 1.327 176.346 174.900 0.199 0.000 1.195 119 G CA 0.608 45.788 45.100 0.134 0.000 0.989 119 G HN 0.284 nan 8.290 nan 0.000 0.551 120 K N 1.188 121.673 120.400 0.143 0.000 2.283 120 K HA -0.049 4.250 4.320 -0.036 0.000 0.202 120 K C 2.325 179.012 176.600 0.144 0.000 1.048 120 K CA 1.863 58.226 56.287 0.126 0.000 0.948 120 K CB -0.210 32.340 32.500 0.083 0.000 0.742 120 K HN 0.631 nan 8.250 nan 0.000 0.458 121 E N -0.368 119.945 120.200 0.188 0.000 2.204 121 E HA -0.145 4.184 4.350 -0.036 0.000 0.194 121 E C -0.131 176.584 176.600 0.193 0.000 0.989 121 E CA 0.259 56.767 56.400 0.181 0.000 0.824 121 E CB 0.040 29.884 29.700 0.240 0.000 0.756 121 E HN 0.148 nan 8.360 nan 0.000 0.477 122 F N 2.778 122.786 119.950 0.097 0.000 2.661 122 F HA 0.053 4.558 4.527 -0.036 0.000 0.356 122 F C 0.232 176.067 175.800 0.060 0.000 1.244 122 F CA -0.191 57.845 58.000 0.060 0.000 1.290 122 F CB -0.496 38.558 39.000 0.090 0.000 1.677 122 F HN -0.187 nan 8.300 nan 0.000 0.649 123 T N 1.823 116.311 114.554 -0.110 0.000 2.813 123 T HA 0.170 4.499 4.350 -0.036 0.000 0.297 123 T C -1.512 173.072 174.700 -0.193 0.000 1.036 123 T CA -1.432 60.613 62.100 -0.091 0.000 1.044 123 T CB 1.003 69.837 68.868 -0.057 0.000 0.993 123 T HN 0.164 nan 8.240 nan 0.000 0.535 124 P HA -0.153 nan 4.420 nan 0.000 0.217 124 P C 1.602 178.831 177.300 -0.118 0.000 1.151 124 P CA 1.260 64.308 63.100 -0.087 0.000 0.849 124 P CB 0.015 31.696 31.700 -0.032 0.000 0.787 125 Q N -1.186 118.551 119.800 -0.105 0.000 2.083 125 Q HA -0.077 4.241 4.340 -0.036 0.000 0.198 125 Q C 2.159 178.085 176.000 -0.124 0.000 0.969 125 Q CA 1.159 56.909 55.803 -0.088 0.000 0.838 125 Q CB -1.296 27.406 28.738 -0.059 0.000 0.900 125 Q HN 0.086 nan 8.270 nan 0.000 0.436 126 V N 0.714 120.515 119.914 -0.189 0.000 2.358 126 V HA -0.300 3.799 4.120 -0.036 0.000 0.246 126 V C 2.344 178.255 176.094 -0.305 0.000 1.047 126 V CA 2.076 64.257 62.300 -0.198 0.000 1.035 126 V CB -0.616 31.064 31.823 -0.239 0.000 0.658 126 V HN 0.460 nan 8.190 nan 0.000 0.452 127 Q N 0.220 119.622 119.800 -0.663 0.000 2.030 127 Q HA -0.259 4.060 4.340 -0.036 0.000 0.204 127 Q C 2.280 178.241 176.000 -0.065 0.000 0.986 127 Q CA 2.387 57.872 55.803 -0.530 0.000 0.843 127 Q CB -0.385 28.121 28.738 -0.387 0.000 0.904 127 Q HN 0.591 nan 8.270 nan 0.000 0.420 128 A N 0.868 123.647 122.820 -0.068 0.000 1.917 128 A HA -0.227 4.071 4.320 -0.036 0.000 0.219 128 A C 2.316 179.899 177.584 -0.003 0.000 1.182 128 A CA 2.155 54.184 52.037 -0.013 0.000 0.633 128 A CB -1.194 17.791 19.000 -0.026 0.000 0.819 128 A HN 0.630 nan 8.150 nan 0.000 0.448 129 A N -1.799 121.000 122.820 -0.035 0.000 1.902 129 A HA -0.074 4.225 4.320 -0.036 0.000 0.217 129 A C 2.102 179.622 177.584 -0.107 0.000 1.181 129 A CA 1.576 53.563 52.037 -0.084 0.000 0.623 129 A CB -0.787 18.131 19.000 -0.136 0.000 0.818 129 A HN 0.581 nan 8.150 nan 0.000 0.443 130 Y N 0.308 120.608 120.300 0.002 0.000 2.293 130 Y HA -0.193 4.335 4.550 -0.036 0.000 0.291 130 Y C 2.815 178.765 175.900 0.083 0.000 1.137 130 Y CA 1.702 59.847 58.100 0.075 0.000 1.202 130 Y CB -0.049 38.539 38.460 0.213 0.000 0.990 130 Y HN 0.330 nan 8.280 nan 0.000 0.537 131 Q N 0.465 120.388 119.800 0.205 0.000 2.124 131 Q HA -0.186 4.132 4.340 -0.036 0.000 0.202 131 Q C 1.977 178.033 176.000 0.093 0.000 0.977 131 Q CA 1.349 57.240 55.803 0.147 0.000 0.850 131 Q CB -0.279 28.526 28.738 0.111 0.000 0.901 131 Q HN 0.530 nan 8.270 nan 0.000 0.429 132 K N 0.060 120.490 120.400 0.051 0.000 2.057 132 K HA -0.082 4.217 4.320 -0.036 0.000 0.207 132 K C 2.256 178.878 176.600 0.036 0.000 1.049 132 K CA 1.175 57.481 56.287 0.031 0.000 0.931 132 K CB -0.161 32.344 32.500 0.008 0.000 0.714 132 K HN -0.026 nan 8.250 nan 0.000 0.440 133 V N 1.635 121.555 119.914 0.011 0.000 2.255 133 V HA -0.252 3.847 4.120 -0.036 0.000 0.247 133 V C 2.445 178.597 176.094 0.096 0.000 1.051 133 V CA 2.146 64.453 62.300 0.012 0.000 1.018 133 V CB -0.555 31.220 31.823 -0.080 0.000 0.641 133 V HN 0.284 nan 8.190 nan 0.000 0.445 134 V N -1.034 118.979 119.914 0.165 0.000 2.548 134 V HA -0.051 4.048 4.120 -0.036 0.000 0.249 134 V C 2.425 178.598 176.094 0.132 0.000 1.055 134 V CA 1.734 64.177 62.300 0.238 0.000 1.065 134 V CB -1.194 30.778 31.823 0.248 0.000 0.681 134 V HN 0.384 nan 8.190 nan 0.000 0.462 135 A N 1.375 124.250 122.820 0.092 0.000 1.933 135 A HA 0.069 4.368 4.320 -0.036 0.000 0.218 135 A C 2.362 179.960 177.584 0.024 0.000 1.175 135 A CA 1.930 54.002 52.037 0.059 0.000 0.628 135 A CB -1.416 17.615 19.000 0.051 0.000 0.814 135 A HN 0.703 nan 8.150 nan 0.000 0.444 136 G N -0.808 108.005 108.800 0.021 0.000 2.394 136 G HA2 -0.025 3.913 3.960 -0.036 0.000 0.215 136 G HA3 -0.025 3.913 3.960 -0.036 0.000 0.215 136 G C 1.482 176.327 174.900 -0.091 0.000 1.165 136 G CA 1.109 46.215 45.100 0.010 0.000 0.784 136 G HN 0.295 nan 8.290 nan 0.000 0.535 137 V N 1.506 121.308 119.914 -0.187 0.000 2.307 137 V HA -0.085 4.014 4.120 -0.036 0.000 0.245 137 V C 3.313 179.055 176.094 -0.586 0.000 1.045 137 V CA 1.954 63.896 62.300 -0.597 0.000 1.024 137 V CB -0.744 30.646 31.823 -0.723 0.000 0.651 137 V HN 0.454 nan 8.190 nan 0.000 0.449 138 A N 0.676 123.342 122.820 -0.257 0.000 1.877 138 A HA -0.238 4.060 4.320 -0.036 0.000 0.216 138 A C 2.033 179.600 177.584 -0.029 0.000 1.186 138 A CA 2.132 54.112 52.037 -0.095 0.000 0.620 138 A CB -0.733 18.323 19.000 0.093 0.000 0.822 138 A HN 0.597 nan 8.150 nan 0.000 0.443 139 N N 0.571 119.263 118.700 -0.014 0.000 2.166 139 N HA -0.099 4.619 4.740 -0.036 0.000 0.186 139 N C 1.748 177.297 175.510 0.064 0.000 1.019 139 N CA 1.594 54.671 53.050 0.045 0.000 0.856 139 N CB -0.584 37.938 38.487 0.058 0.000 0.993 139 N HN 0.501 nan 8.380 nan 0.000 0.426 140 A N 0.376 123.166 122.820 -0.051 0.000 1.929 140 A HA 0.024 4.323 4.320 -0.036 0.000 0.216 140 A C 2.186 179.737 177.584 -0.055 0.000 1.176 140 A CA 0.666 52.700 52.037 -0.005 0.000 0.628 140 A CB -0.510 18.500 19.000 0.016 0.000 0.816 140 A HN 0.146 nan 8.150 nan 0.000 0.444 141 L N -0.562 120.465 121.223 -0.325 0.000 2.141 141 L HA -0.028 4.290 4.340 -0.036 0.000 0.209 141 L C 2.705 179.534 176.870 -0.067 0.000 1.094 141 L CA 1.608 56.169 54.840 -0.466 0.000 0.763 141 L CB -0.395 40.896 42.059 -1.280 0.000 0.908 141 L HN 0.373 nan 8.230 nan 0.000 0.437 142 A N -2.423 120.484 122.820 0.144 0.000 2.119 142 A HA -0.177 4.121 4.320 -0.036 0.000 0.216 142 A C 2.016 179.715 177.584 0.192 0.000 1.152 142 A CA 0.809 53.023 52.037 0.296 0.000 0.708 142 A CB -0.792 18.346 19.000 0.230 0.000 0.805 142 A HN 0.511 nan 8.150 nan 0.000 0.460 143 H N -0.027 119.096 119.070 0.087 0.000 2.426 143 H HA -0.030 4.504 4.556 -0.036 0.000 0.298 143 H C 0.186 175.560 175.328 0.076 0.000 1.107 143 H CA 1.311 57.398 56.048 0.066 0.000 1.298 143 H CB -0.008 29.778 29.762 0.039 0.000 1.377 143 H HN 0.138 nan 8.280 nan 0.000 0.519 144 K N 1.353 121.888 120.400 0.225 0.000 2.361 144 K HA 0.019 4.318 4.320 -0.036 0.000 0.283 144 K C -0.994 175.803 176.600 0.329 0.000 1.078 144 K CA 0.413 56.838 56.287 0.229 0.000 1.041 144 K CB -0.949 31.721 32.500 0.283 0.000 0.932 144 K HN 0.244 nan 8.250 nan 0.000 0.462 145 Y N 0.000 120.328 120.300 0.047 0.000 2.660 145 Y HA 0.000 4.533 4.550 -0.028 0.000 0.201 145 Y CA 0.000 58.112 58.100 0.020 0.000 1.940 145 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758