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 3bpv_1_A DATA FIRST_RESID 5 DATA SEQUENCE IPLKGLLSII LRSHRVFIGR ELGHLNLTDA QVACLLRIHR EPGIKQDELA DATA SEQUENCE TFFHVDKGTI ARTLRRLEES GFIEREQDPE NRRRYILEVT RRGEEIIPLI DATA SEQUENCE LKVEERWEDL LFRDFTEDER KLFRKMCRRL AEEAVRM 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.130 176.117 0.022 0.000 1.063 5 I CA 0.000 61.312 61.300 0.019 0.000 1.566 5 I CB 0.000 38.013 38.000 0.022 0.000 1.214 6 P HA 0.193 nan 4.420 nan 0.000 0.270 6 P C 0.643 177.959 177.300 0.027 0.000 1.223 6 P CA -0.607 62.505 63.100 0.020 0.000 0.785 6 P CB 0.802 32.511 31.700 0.015 0.000 0.923 7 L N 2.012 123.252 121.223 0.029 0.000 2.043 7 L HA -0.216 4.123 4.340 -0.001 0.000 0.212 7 L C 2.037 178.931 176.870 0.040 0.000 1.075 7 L CA 1.943 56.806 54.840 0.039 0.000 0.752 7 L CB -0.674 41.407 42.059 0.036 0.000 0.891 7 L HN 0.350 nan 8.230 nan 0.000 0.432 8 K N -0.261 120.156 120.400 0.028 0.000 2.152 8 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 8 K C 1.933 178.550 176.600 0.030 0.000 1.048 8 K CA 1.421 57.723 56.287 0.026 0.000 0.933 8 K CB -0.677 31.832 32.500 0.015 0.000 0.721 8 K HN 0.552 nan 8.250 nan 0.000 0.447 9 G N 1.458 110.275 108.800 0.028 0.000 2.402 9 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.216 9 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.216 9 G C 1.730 176.652 174.900 0.036 0.000 1.162 9 G CA 0.522 45.639 45.100 0.028 0.000 0.777 9 G HN 0.253 nan 8.290 nan 0.000 0.539 10 L N -0.041 121.208 121.223 0.043 0.000 2.056 10 L HA 0.012 4.351 4.340 -0.001 0.000 0.207 10 L C 2.896 179.804 176.870 0.063 0.000 1.078 10 L CA 0.575 55.446 54.840 0.052 0.000 0.749 10 L CB -0.412 41.685 42.059 0.063 0.000 0.901 10 L HN 0.177 nan 8.230 nan 0.000 0.433 11 L N -1.060 120.206 121.223 0.071 0.000 2.083 11 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 11 L C 2.659 179.569 176.870 0.067 0.000 1.083 11 L CA 0.974 55.863 54.840 0.083 0.000 0.752 11 L CB -0.517 41.586 42.059 0.074 0.000 0.899 11 L HN 0.202 nan 8.230 nan 0.000 0.433 12 S N -0.027 115.702 115.700 0.048 0.000 2.402 12 S HA -0.054 4.416 4.470 -0.001 0.000 0.229 12 S C 1.959 176.587 174.600 0.047 0.000 1.021 12 S CA 0.940 59.163 58.200 0.038 0.000 0.974 12 S CB -0.129 63.087 63.200 0.027 0.000 0.800 12 S HN 0.283 nan 8.310 nan 0.000 0.484 13 I N 1.241 121.841 120.570 0.050 0.000 2.252 13 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 13 I C 1.969 178.133 176.117 0.079 0.000 1.102 13 I CA 1.158 62.489 61.300 0.052 0.000 1.385 13 I CB -0.355 37.669 38.000 0.040 0.000 1.064 13 I HN 0.253 nan 8.210 nan 0.000 0.414 14 I N 0.474 121.099 120.570 0.092 0.000 2.179 14 I HA -0.309 3.861 4.170 -0.001 0.000 0.242 14 I C 2.394 178.652 176.117 0.235 0.000 1.088 14 I CA 1.553 62.949 61.300 0.159 0.000 1.357 14 I CB -0.311 37.772 38.000 0.138 0.000 1.051 14 I HN 0.193 nan 8.210 nan 0.000 0.409 15 L N 0.049 121.345 121.223 0.123 0.000 2.201 15 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 15 L C 2.678 179.572 176.870 0.041 0.000 1.105 15 L CA 1.038 55.897 54.840 0.031 0.000 0.775 15 L CB -0.503 41.546 42.059 -0.017 0.000 0.913 15 L HN 0.175 nan 8.230 nan 0.000 0.440 16 R N -0.311 120.228 120.500 0.065 0.000 2.115 16 R HA -0.116 4.223 4.340 -0.001 0.000 0.230 16 R C 2.629 178.978 176.300 0.081 0.000 1.111 16 R CA 1.515 57.648 56.100 0.056 0.000 0.976 16 R CB -0.253 30.077 30.300 0.049 0.000 0.870 16 R HN 0.470 nan 8.270 nan 0.000 0.445 17 S N 0.089 115.879 115.700 0.149 0.000 2.383 17 S HA -0.190 4.279 4.470 -0.001 0.000 0.227 17 S C 1.996 176.701 174.600 0.175 0.000 1.026 17 S CA 0.974 59.309 58.200 0.225 0.000 0.981 17 S CB -0.459 62.944 63.200 0.338 0.000 0.818 17 S HN 0.421 nan 8.310 nan 0.000 0.472 18 H N 2.011 120.973 119.070 -0.180 0.000 2.357 18 H HA 0.031 4.587 4.556 -0.001 0.000 0.301 18 H C 2.425 177.554 175.328 -0.332 0.000 1.082 18 H CA 1.779 57.345 56.048 -0.802 0.000 1.342 18 H CB -0.273 28.759 29.762 -1.216 0.000 1.389 18 H HN 0.487 nan 8.280 nan 0.000 0.511 19 R N 0.256 120.715 120.500 -0.068 0.000 2.073 19 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 19 R C 2.506 178.769 176.300 -0.063 0.000 1.134 19 R CA 1.619 57.689 56.100 -0.050 0.000 0.952 19 R CB -0.223 30.075 30.300 -0.002 0.000 0.850 19 R HN 0.146 nan 8.270 nan 0.000 0.433 20 V N 0.451 120.362 119.914 -0.005 0.000 2.358 20 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 20 V C 1.979 178.090 176.094 0.029 0.000 1.047 20 V CA 1.772 64.085 62.300 0.022 0.000 1.035 20 V CB -0.626 31.237 31.823 0.067 0.000 0.658 20 V HN 0.301 nan 8.190 nan 0.000 0.452 21 F N 0.141 120.024 119.950 -0.112 0.000 2.102 21 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 21 F C 2.240 177.939 175.800 -0.168 0.000 1.105 21 F CA 1.521 59.463 58.000 -0.098 0.000 1.239 21 F CB -0.135 38.835 39.000 -0.050 0.000 0.991 21 F HN 0.007 nan 8.300 nan 0.000 0.474 22 I N 0.376 120.835 120.570 -0.187 0.000 2.163 22 I HA -0.238 3.932 4.170 -0.001 0.000 0.243 22 I C 2.775 178.782 176.117 -0.184 0.000 1.085 22 I CA 1.704 62.858 61.300 -0.243 0.000 1.347 22 I CB -2.129 35.686 38.000 -0.308 0.000 1.044 22 I HN 0.270 nan 8.210 nan 0.000 0.408 23 G N 0.743 109.459 108.800 -0.139 0.000 2.422 23 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.218 23 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.218 23 G C 1.804 176.644 174.900 -0.100 0.000 1.146 23 G CA 0.273 45.313 45.100 -0.099 0.000 0.769 23 G HN 0.236 nan 8.290 nan 0.000 0.547 24 R N 0.431 120.846 120.500 -0.141 0.000 2.062 24 R HA 0.065 4.404 4.340 -0.001 0.000 0.226 24 R C 2.323 178.522 176.300 -0.168 0.000 1.125 24 R CA 0.819 56.832 56.100 -0.145 0.000 0.966 24 R CB -0.608 29.590 30.300 -0.171 0.000 0.861 24 R HN 0.347 nan 8.270 nan 0.000 0.433 25 E N 0.737 120.758 120.200 -0.299 0.000 2.152 25 E HA -0.015 4.334 4.350 -0.001 0.000 0.192 25 E C 1.633 178.227 176.600 -0.010 0.000 0.983 25 E CA 0.750 57.004 56.400 -0.243 0.000 0.818 25 E CB 0.194 29.618 29.700 -0.459 0.000 0.758 25 E HN 0.284 nan 8.360 nan 0.000 0.467 26 L N -0.222 120.962 121.223 -0.065 0.000 2.857 26 L HA 0.272 4.611 4.340 -0.001 0.000 0.249 26 L C 1.927 178.703 176.870 -0.157 0.000 1.172 26 L CA -0.079 54.690 54.840 -0.119 0.000 0.980 26 L CB 0.437 42.396 42.059 -0.167 0.000 1.299 26 L HN 0.041 nan 8.230 nan 0.000 0.535 27 G N 0.432 109.217 108.800 -0.024 0.000 2.462 27 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.220 27 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.220 27 G C 1.430 176.334 174.900 0.006 0.000 1.121 27 G CA 0.873 45.963 45.100 -0.016 0.000 0.758 27 G HN 0.613 nan 8.290 nan 0.000 0.559 28 H N 0.081 119.135 119.070 -0.028 0.000 2.521 28 H HA 0.102 4.658 4.556 -0.001 0.000 0.286 28 H C 1.771 177.114 175.328 0.024 0.000 1.034 28 H CA 0.553 56.596 56.048 -0.008 0.000 1.278 28 H CB -0.410 29.344 29.762 -0.014 0.000 1.386 28 H HN 0.376 nan 8.280 nan 0.000 0.567 29 L N 0.362 121.351 121.223 -0.390 0.000 2.667 29 L HA 0.100 4.440 4.340 -0.001 0.000 0.232 29 L C 0.105 176.982 176.870 0.011 0.000 1.138 29 L CA -0.131 54.609 54.840 -0.165 0.000 0.921 29 L CB -0.061 41.839 42.059 -0.265 0.000 1.180 29 L HN 0.070 nan 8.230 nan 0.000 0.487 30 N N 0.824 119.506 118.700 -0.030 0.000 2.725 30 N HA -0.173 4.566 4.740 -0.001 0.000 0.249 30 N C -0.382 175.136 175.510 0.013 0.000 1.103 30 N CA 0.885 53.936 53.050 0.001 0.000 0.707 30 N CB -1.395 37.100 38.487 0.013 0.000 1.043 30 N HN 0.310 nan 8.380 nan 0.000 0.553 31 L N 0.132 121.337 121.223 -0.030 0.000 2.343 31 L HA 0.545 4.885 4.340 -0.001 0.000 0.275 31 L C 1.131 177.965 176.870 -0.060 0.000 1.056 31 L CA -0.352 54.463 54.840 -0.042 0.000 0.804 31 L CB 1.664 43.656 42.059 -0.112 0.000 1.203 31 L HN 0.195 nan 8.230 nan 0.000 0.440 32 T N -3.871 110.652 114.554 -0.052 0.000 2.887 32 T HA 0.176 4.525 4.350 -0.001 0.000 0.292 32 T C 0.443 175.108 174.700 -0.057 0.000 1.087 32 T CA -0.762 61.304 62.100 -0.057 0.000 1.009 32 T CB 1.906 70.748 68.868 -0.044 0.000 1.203 32 T HN 0.577 nan 8.240 nan 0.000 0.518 33 D N 0.674 121.043 120.400 -0.051 0.000 2.116 33 D HA -0.192 4.447 4.640 -0.001 0.000 0.193 33 D C 2.197 178.473 176.300 -0.040 0.000 0.998 33 D CA 1.937 55.928 54.000 -0.015 0.000 0.836 33 D CB -0.432 40.381 40.800 0.022 0.000 0.951 33 D HN 0.707 nan 8.370 nan 0.000 0.449 34 A N 0.528 123.305 122.820 -0.072 0.000 1.908 34 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 34 A C 2.263 179.776 177.584 -0.118 0.000 1.181 34 A CA 1.738 53.697 52.037 -0.129 0.000 0.627 34 A CB -0.642 18.285 19.000 -0.122 0.000 0.818 34 A HN 0.383 nan 8.150 nan 0.000 0.445 35 Q N -0.672 119.088 119.800 -0.066 0.000 2.079 35 Q HA -0.084 4.255 4.340 -0.001 0.000 0.200 35 Q C 2.146 178.128 176.000 -0.030 0.000 0.974 35 Q CA 1.462 57.245 55.803 -0.034 0.000 0.840 35 Q CB -0.312 28.423 28.738 -0.005 0.000 0.898 35 Q HN 0.486 nan 8.270 nan 0.000 0.430 36 V N 1.082 120.972 119.914 -0.040 0.000 2.343 36 V HA -0.299 3.820 4.120 -0.001 0.000 0.247 36 V C 2.281 178.385 176.094 0.017 0.000 1.051 36 V CA 1.862 64.143 62.300 -0.031 0.000 1.036 36 V CB -0.959 30.851 31.823 -0.022 0.000 0.654 36 V HN 0.404 nan 8.190 nan 0.000 0.451 37 A N -1.071 121.759 122.820 0.016 0.000 1.883 37 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 37 A C 2.370 180.077 177.584 0.204 0.000 1.186 37 A CA 2.322 54.414 52.037 0.093 0.000 0.624 37 A CB -1.166 17.814 19.000 -0.034 0.000 0.822 37 A HN 0.590 nan 8.150 nan 0.000 0.444 38 C N -1.495 117.852 119.300 0.079 0.000 2.429 38 C HA -0.051 4.408 4.460 -0.001 0.000 0.277 38 C C 2.541 177.622 174.990 0.152 0.000 1.262 38 C CA 1.099 60.228 59.018 0.186 0.000 1.733 38 C CB -1.409 26.377 27.740 0.076 0.000 2.010 38 C HN 0.672 nan 8.230 nan 0.000 0.483 39 L N 0.629 121.901 121.223 0.082 0.000 2.012 39 L HA -0.112 4.227 4.340 -0.001 0.000 0.210 39 L C 2.311 179.230 176.870 0.082 0.000 1.073 39 L CA 1.876 56.750 54.840 0.057 0.000 0.748 39 L CB -0.676 41.370 42.059 -0.022 0.000 0.891 39 L HN 0.311 nan 8.230 nan 0.000 0.431 40 L N -1.149 120.126 121.223 0.087 0.000 2.093 40 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 40 L C 2.708 179.655 176.870 0.128 0.000 1.085 40 L CA 1.117 56.029 54.840 0.121 0.000 0.755 40 L CB -0.498 41.626 42.059 0.108 0.000 0.904 40 L HN 0.254 nan 8.230 nan 0.000 0.435 41 R N 0.892 121.456 120.500 0.107 0.000 2.092 41 R HA -0.085 4.254 4.340 -0.001 0.000 0.231 41 R C 2.059 178.327 176.300 -0.054 0.000 1.119 41 R CA 1.474 57.554 56.100 -0.033 0.000 0.970 41 R CB -0.397 29.863 30.300 -0.067 0.000 0.864 41 R HN 0.267 nan 8.270 nan 0.000 0.440 42 I N -0.578 120.012 120.570 0.033 0.000 2.353 42 I HA -0.206 3.963 4.170 -0.001 0.000 0.248 42 I C 2.104 178.247 176.117 0.044 0.000 1.119 42 I CA 1.385 62.701 61.300 0.026 0.000 1.417 42 I CB -0.421 37.618 38.000 0.065 0.000 1.078 42 I HN 0.313 nan 8.210 nan 0.000 0.421 43 H N 2.398 121.459 119.070 -0.015 0.000 2.352 43 H HA -0.199 4.357 4.556 0.000 0.000 0.299 43 H C 2.258 177.570 175.328 -0.026 0.000 1.097 43 H CA 2.014 58.054 56.048 -0.014 0.000 1.311 43 H CB -0.033 29.724 29.762 -0.009 0.000 1.377 43 H HN 0.317 nan 8.280 nan 0.000 0.504 44 R N 0.035 120.433 120.500 -0.169 0.000 2.275 44 R HA 0.059 4.398 4.340 -0.001 0.000 0.199 44 R C 0.420 176.613 176.300 -0.177 0.000 0.989 44 R CA 1.030 56.989 56.100 -0.235 0.000 1.016 44 R CB 0.231 30.449 30.300 -0.137 0.000 0.918 44 R HN 0.378 nan 8.270 nan 0.000 0.473 45 E N 2.116 122.231 120.200 -0.141 0.000 3.626 45 E HA 0.247 4.596 4.350 -0.001 0.000 0.245 45 E C -2.455 174.097 176.600 -0.080 0.000 1.236 45 E CA -2.539 53.788 56.400 -0.121 0.000 1.072 45 E CB 1.126 30.733 29.700 -0.155 0.000 1.309 45 E HN 0.094 nan 8.360 nan 0.000 0.400 46 P HA 0.033 nan 4.420 nan 0.000 0.262 46 P C 0.763 178.048 177.300 -0.025 0.000 1.182 46 P CA 1.448 64.529 63.100 -0.031 0.000 0.761 46 P CB 1.070 32.753 31.700 -0.029 0.000 0.795 47 G N 3.056 111.851 108.800 -0.008 0.000 2.175 47 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.244 47 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.244 47 G C 0.212 175.107 174.900 -0.009 0.000 0.982 47 G CA -0.105 44.992 45.100 -0.005 0.000 0.641 47 G HN 0.638 nan 8.290 nan 0.000 0.527 48 I N 0.837 121.395 120.570 -0.020 0.000 2.815 48 I HA 0.317 4.486 4.170 -0.001 0.000 0.291 48 I C 0.645 176.765 176.117 0.004 0.000 1.209 48 I CA -0.106 61.177 61.300 -0.028 0.000 1.431 48 I CB 0.358 38.321 38.000 -0.061 0.000 1.351 48 I HN 0.033 nan 8.210 nan 0.000 0.585 49 K N 5.513 125.917 120.400 0.006 0.000 2.295 49 K HA 0.040 4.359 4.320 -0.001 0.000 0.270 49 K C 0.615 177.249 176.600 0.056 0.000 1.011 49 K CA 0.028 56.335 56.287 0.034 0.000 0.953 49 K CB 0.779 33.291 32.500 0.021 0.000 0.956 49 K HN 0.598 nan 8.250 nan 0.000 0.477 50 Q N 1.649 121.508 119.800 0.098 0.000 2.096 50 Q HA -0.260 4.079 4.340 -0.001 0.000 0.204 50 Q C 0.662 176.718 176.000 0.092 0.000 0.982 50 Q CA 2.413 58.280 55.803 0.106 0.000 0.850 50 Q CB 0.045 28.864 28.738 0.135 0.000 0.901 50 Q HN 0.779 nan 8.270 nan 0.000 0.422 51 D N -0.844 119.607 120.400 0.085 0.000 2.219 51 D HA -0.185 4.454 4.640 -0.001 0.000 0.205 51 D C 1.312 177.639 176.300 0.044 0.000 0.970 51 D CA 1.284 55.323 54.000 0.065 0.000 0.851 51 D CB -0.076 40.758 40.800 0.057 0.000 0.943 51 D HN 0.427 nan 8.370 nan 0.000 0.488 52 E N -0.338 119.882 120.200 0.033 0.000 2.107 52 E HA -0.060 4.289 4.350 -0.001 0.000 0.191 52 E C 1.886 178.496 176.600 0.016 0.000 0.982 52 E CA 0.266 56.673 56.400 0.012 0.000 0.809 52 E CB -0.047 29.648 29.700 -0.008 0.000 0.756 52 E HN 0.239 nan 8.360 nan 0.000 0.459 53 L N 1.076 122.321 121.223 0.037 0.000 2.056 53 L HA -0.077 4.263 4.340 -0.001 0.000 0.207 53 L C 2.227 179.208 176.870 0.185 0.000 1.078 53 L CA 1.726 56.611 54.840 0.074 0.000 0.749 53 L CB -0.480 41.658 42.059 0.132 0.000 0.901 53 L HN 0.026 nan 8.230 nan 0.000 0.433 54 A N -1.551 121.360 122.820 0.151 0.000 1.902 54 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 54 A C 2.273 179.883 177.584 0.043 0.000 1.181 54 A CA 2.368 54.492 52.037 0.143 0.000 0.623 54 A CB -1.219 17.836 19.000 0.092 0.000 0.818 54 A HN 0.493 nan 8.150 nan 0.000 0.443 55 T N -0.826 113.711 114.554 -0.029 0.000 2.746 55 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 55 T C 1.594 176.012 174.700 -0.471 0.000 1.039 55 T CA 1.489 63.479 62.100 -0.184 0.000 1.142 55 T CB -0.405 68.411 68.868 -0.087 0.000 0.866 55 T HN 0.495 nan 8.240 nan 0.000 0.444 56 F N 1.252 120.963 119.950 -0.398 0.000 2.126 56 F HA -0.086 4.439 4.527 -0.004 0.000 0.299 56 F C 1.515 177.024 175.800 -0.485 0.000 1.096 56 F CA 1.257 58.974 58.000 -0.471 0.000 1.255 56 F CB -0.415 38.289 39.000 -0.495 0.000 0.997 56 F HN 0.100 nan 8.300 nan 0.000 0.479 57 F N -0.434 119.408 119.950 -0.181 0.000 2.615 57 F HA 0.040 4.569 4.527 0.002 0.000 0.297 57 F C 1.080 176.833 175.800 -0.078 0.000 1.124 57 F CA 0.937 58.847 58.000 -0.149 0.000 1.451 57 F CB -0.845 38.178 39.000 0.039 0.000 1.103 57 F HN 0.106 nan 8.300 nan 0.000 0.569 58 H N -0.919 118.207 119.070 0.093 0.000 2.820 58 H HA -0.114 4.440 4.556 -0.003 0.000 0.295 58 H C -0.025 175.340 175.328 0.062 0.000 1.187 58 H CA 0.636 56.711 56.048 0.045 0.000 1.144 58 H CB -2.152 27.601 29.762 -0.015 0.000 1.354 58 H HN 0.207 nan 8.280 nan 0.000 0.395 59 V N -1.655 118.349 119.914 0.150 0.000 3.093 59 V HA 0.449 4.568 4.120 -0.001 0.000 0.320 59 V C 0.732 176.868 176.094 0.071 0.000 1.093 59 V CA -0.678 61.680 62.300 0.096 0.000 1.016 59 V CB 2.046 33.905 31.823 0.060 0.000 1.096 59 V HN 0.248 nan 8.190 nan 0.000 0.452 60 D N 0.294 120.722 120.400 0.046 0.000 2.423 60 D HA 0.116 4.756 4.640 -0.001 0.000 0.238 60 D C 0.711 177.031 176.300 0.034 0.000 1.142 60 D CA -0.152 53.870 54.000 0.037 0.000 0.884 60 D CB 0.808 41.622 40.800 0.024 0.000 1.199 60 D HN 0.589 nan 8.370 nan 0.000 0.438 61 K N 1.785 122.206 120.400 0.034 0.000 2.063 61 K HA -0.123 4.196 4.320 -0.001 0.000 0.208 61 K C 2.247 178.858 176.600 0.019 0.000 1.048 61 K CA 1.351 57.657 56.287 0.033 0.000 0.928 61 K CB -0.366 32.153 32.500 0.032 0.000 0.713 61 K HN 0.678 nan 8.250 nan 0.000 0.442 62 G N 0.608 109.416 108.800 0.012 0.000 2.440 62 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.218 62 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.218 62 G C 1.482 176.380 174.900 -0.003 0.000 1.154 62 G CA 1.416 46.517 45.100 0.003 0.000 0.767 62 G HN 0.228 nan 8.290 nan 0.000 0.552 63 T N 0.908 115.460 114.554 -0.003 0.000 2.708 63 T HA -0.095 4.254 4.350 -0.001 0.000 0.266 63 T C 2.273 176.961 174.700 -0.020 0.000 1.037 63 T CA 1.046 63.137 62.100 -0.015 0.000 1.146 63 T CB -0.156 68.700 68.868 -0.019 0.000 0.865 63 T HN 0.300 nan 8.240 nan 0.000 0.435 64 I N 0.951 121.518 120.570 -0.005 0.000 2.286 64 I HA -0.166 4.004 4.170 -0.001 0.000 0.248 64 I C 2.574 178.692 176.117 0.002 0.000 1.115 64 I CA 1.347 62.649 61.300 0.003 0.000 1.392 64 I CB -0.379 37.653 38.000 0.053 0.000 1.065 64 I HN 0.224 nan 8.210 nan 0.000 0.418 65 A N 1.292 124.111 122.820 -0.001 0.000 1.883 65 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 65 A C 2.387 179.956 177.584 -0.024 0.000 1.186 65 A CA 1.741 53.768 52.037 -0.016 0.000 0.624 65 A CB -0.667 18.320 19.000 -0.021 0.000 0.822 65 A HN 0.482 nan 8.150 nan 0.000 0.444 66 R N -1.095 119.392 120.500 -0.022 0.000 2.092 66 R HA -0.066 4.273 4.340 -0.001 0.000 0.231 66 R C 2.253 178.538 176.300 -0.024 0.000 1.119 66 R CA 1.683 57.768 56.100 -0.025 0.000 0.970 66 R CB -0.745 29.541 30.300 -0.023 0.000 0.864 66 R HN 0.530 nan 8.270 nan 0.000 0.440 67 T N 1.825 116.364 114.554 -0.026 0.000 2.708 67 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 67 T C 1.918 176.613 174.700 -0.009 0.000 1.037 67 T CA 1.047 63.131 62.100 -0.027 0.000 1.146 67 T CB -0.125 68.712 68.868 -0.051 0.000 0.865 67 T HN 0.126 nan 8.240 nan 0.000 0.435 68 L N 0.366 121.587 121.223 -0.004 0.000 2.093 68 L HA -0.001 4.339 4.340 -0.001 0.000 0.208 68 L C 2.841 179.708 176.870 -0.006 0.000 1.085 68 L CA 1.092 55.937 54.840 0.008 0.000 0.755 68 L CB -0.464 41.602 42.059 0.011 0.000 0.904 68 L HN 0.147 nan 8.230 nan 0.000 0.435 69 R N 0.468 120.955 120.500 -0.023 0.000 2.081 69 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 69 R C 2.471 178.754 176.300 -0.029 0.000 1.131 69 R CA 1.357 57.437 56.100 -0.035 0.000 0.960 69 R CB -0.026 30.249 30.300 -0.041 0.000 0.856 69 R HN 0.273 nan 8.270 nan 0.000 0.436 70 R N 0.082 120.571 120.500 -0.018 0.000 2.081 70 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 70 R C 2.383 178.683 176.300 0.000 0.000 1.131 70 R CA 1.368 57.460 56.100 -0.014 0.000 0.960 70 R CB -0.331 29.966 30.300 -0.004 0.000 0.856 70 R HN 0.262 nan 8.270 nan 0.000 0.436 71 L N 0.454 121.699 121.223 0.037 0.000 2.093 71 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 71 L C 2.596 179.477 176.870 0.018 0.000 1.085 71 L CA 1.286 56.188 54.840 0.104 0.000 0.755 71 L CB -0.333 41.803 42.059 0.128 0.000 0.904 71 L HN 0.294 nan 8.230 nan 0.000 0.435 72 E N 0.170 120.363 120.200 -0.012 0.000 2.072 72 E HA -0.280 4.069 4.350 -0.001 0.000 0.191 72 E C 2.018 178.563 176.600 -0.093 0.000 0.985 72 E CA 1.162 57.537 56.400 -0.042 0.000 0.801 72 E CB 0.182 29.862 29.700 -0.033 0.000 0.750 72 E HN 0.310 nan 8.360 nan 0.000 0.452 73 E N 0.273 120.418 120.200 -0.092 0.000 2.110 73 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 73 E C 1.744 178.234 176.600 -0.184 0.000 0.988 73 E CA 1.567 57.901 56.400 -0.110 0.000 0.804 73 E CB -0.142 29.509 29.700 -0.083 0.000 0.745 73 E HN 0.051 nan 8.360 nan 0.000 0.458 74 S N -1.037 114.501 115.700 -0.270 0.000 2.561 74 S HA 0.155 4.624 4.470 -0.001 0.000 0.225 74 S C 1.255 175.390 174.600 -0.775 0.000 0.977 74 S CA 0.636 58.517 58.200 -0.532 0.000 0.926 74 S CB 0.099 62.905 63.200 -0.656 0.000 0.769 74 S HN 0.584 nan 8.310 nan 0.000 0.533 75 G N 0.715 109.235 108.800 -0.466 0.000 2.147 75 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.244 75 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.244 75 G C 0.345 175.097 174.900 -0.246 0.000 1.005 75 G CA 0.195 45.102 45.100 -0.323 0.000 0.713 75 G HN 0.510 nan 8.290 nan 0.000 0.515 76 F N 0.186 120.125 119.950 -0.018 0.000 2.619 76 F HA 0.421 4.947 4.527 -0.001 0.000 0.293 76 F C 1.692 177.490 175.800 -0.004 0.000 1.119 76 F CA 0.246 58.236 58.000 -0.016 0.000 1.445 76 F CB 0.088 39.072 39.000 -0.026 0.000 1.119 76 F HN 0.510 nan 8.300 nan 0.000 0.573 77 I N -1.827 118.830 120.570 0.146 0.000 3.095 77 I HA 0.594 4.763 4.170 -0.001 0.000 0.310 77 I C -1.082 175.066 176.117 0.052 0.000 1.196 77 I CA -1.121 60.237 61.300 0.098 0.000 0.985 77 I CB 2.621 40.678 38.000 0.095 0.000 1.250 77 I HN -0.002 nan 8.210 nan 0.000 0.446 78 E N 3.099 123.328 120.200 0.049 0.000 2.256 78 E HA 0.589 4.938 4.350 -0.001 0.000 0.267 78 E C -1.319 175.309 176.600 0.046 0.000 0.892 78 E CA -1.114 55.307 56.400 0.036 0.000 0.775 78 E CB 2.771 32.492 29.700 0.035 0.000 1.207 78 E HN 0.699 nan 8.360 nan 0.000 0.420 79 R N 2.018 122.546 120.500 0.045 0.000 2.513 79 R HA 0.315 4.654 4.340 -0.001 0.000 0.301 79 R C -1.150 175.218 176.300 0.114 0.000 0.968 79 R CA -0.355 55.790 56.100 0.076 0.000 0.872 79 R CB 1.624 31.944 30.300 0.033 0.000 1.177 79 R HN 0.760 nan 8.270 nan 0.000 0.444 80 E N 2.297 122.590 120.200 0.155 0.000 2.343 80 E HA 0.106 4.455 4.350 -0.001 0.000 0.270 80 E C -1.342 175.355 176.600 0.162 0.000 0.895 80 E CA -0.996 55.492 56.400 0.147 0.000 0.767 80 E CB 2.662 32.404 29.700 0.070 0.000 1.248 80 E HN 0.492 nan 8.360 nan 0.000 0.440 81 Q N 1.913 121.764 119.800 0.084 0.000 2.337 81 Q HA -0.028 4.312 4.340 -0.001 0.000 0.270 81 Q C -0.613 175.291 176.000 -0.159 0.000 1.002 81 Q CA -0.204 55.501 55.803 -0.164 0.000 0.888 81 Q CB 0.674 29.341 28.738 -0.119 0.000 1.222 81 Q HN 0.365 nan 8.270 nan 0.000 0.400 82 D N 5.865 126.113 120.400 -0.253 0.000 2.382 82 D HA 0.027 4.666 4.640 -0.001 0.000 0.259 82 D C -1.589 174.640 176.300 -0.117 0.000 1.224 82 D CA -1.888 52.023 54.000 -0.148 0.000 0.894 82 D CB 1.220 41.927 40.800 -0.155 0.000 1.127 82 D HN 0.411 nan 8.370 nan 0.000 0.487 83 P HA -0.120 nan 4.420 nan 0.000 0.225 83 P C 0.345 177.614 177.300 -0.052 0.000 1.148 83 P CA 1.010 64.077 63.100 -0.054 0.000 0.779 83 P CB 0.382 32.061 31.700 -0.035 0.000 0.780 84 E N -1.246 118.922 120.200 -0.055 0.000 2.452 84 E HA 0.071 4.420 4.350 -0.001 0.000 0.197 84 E C 0.588 177.156 176.600 -0.053 0.000 1.022 84 E CA 0.023 56.396 56.400 -0.045 0.000 0.890 84 E CB 0.140 29.818 29.700 -0.037 0.000 0.918 84 E HN 0.121 nan 8.360 nan 0.000 0.496 85 N N 0.438 119.092 118.700 -0.077 0.000 2.572 85 N HA 0.045 4.784 4.740 -0.001 0.000 0.287 85 N C 0.039 175.468 175.510 -0.135 0.000 1.136 85 N CA -0.179 52.821 53.050 -0.084 0.000 0.900 85 N CB 1.142 39.586 38.487 -0.072 0.000 1.484 85 N HN -0.081 nan 8.380 nan 0.000 0.526 86 R N 2.483 122.915 120.500 -0.112 0.000 2.328 86 R HA 0.077 4.416 4.340 -0.001 0.000 0.207 86 R C 0.673 176.870 176.300 -0.170 0.000 1.056 86 R CA 1.264 57.279 56.100 -0.142 0.000 1.016 86 R CB -0.195 30.062 30.300 -0.071 0.000 0.872 86 R HN 0.390 nan 8.270 nan 0.000 0.471 87 R N 0.033 120.456 120.500 -0.128 0.000 2.334 87 R HA 0.264 4.603 4.340 -0.001 0.000 0.216 87 R C -0.050 176.196 176.300 -0.089 0.000 0.905 87 R CA -0.027 56.036 56.100 -0.061 0.000 1.064 87 R CB 0.340 30.634 30.300 -0.010 0.000 1.046 87 R HN 0.124 nan 8.270 nan 0.000 0.508 88 R N -0.249 120.098 120.500 -0.255 0.000 2.854 88 R HA 0.420 4.759 4.340 -0.001 0.000 0.271 88 R C -1.283 174.697 176.300 -0.534 0.000 0.996 88 R CA -0.752 55.224 56.100 -0.206 0.000 0.961 88 R CB 1.590 31.828 30.300 -0.103 0.000 1.182 88 R HN -0.096 nan 8.270 nan 0.000 0.479 89 Y N 0.821 121.126 120.300 0.007 0.000 2.442 89 Y HA 0.402 4.951 4.550 -0.001 0.000 0.344 89 Y C -0.152 175.753 175.900 0.007 0.000 0.976 89 Y CA -1.104 57.000 58.100 0.008 0.000 1.040 89 Y CB 1.680 40.146 38.460 0.011 0.000 1.228 89 Y HN 0.218 nan 8.280 nan 0.000 0.451 90 I N 4.689 125.332 120.570 0.122 0.000 2.353 90 I HA 0.337 4.507 4.170 -0.001 0.000 0.293 90 I C -0.354 175.816 176.117 0.088 0.000 0.992 90 I CA -0.748 60.596 61.300 0.073 0.000 1.268 90 I CB 0.814 38.834 38.000 0.034 0.000 1.387 90 I HN 0.484 nan 8.210 nan 0.000 0.478 91 L N 5.522 126.784 121.223 0.065 0.000 2.334 91 L HA 0.634 4.973 4.340 -0.001 0.000 0.276 91 L C -0.088 176.809 176.870 0.046 0.000 1.014 91 L CA -0.510 54.366 54.840 0.061 0.000 0.815 91 L CB 2.126 44.222 42.059 0.063 0.000 1.268 91 L HN 0.605 nan 8.230 nan 0.000 0.428 92 E N 1.178 121.409 120.200 0.051 0.000 2.372 92 E HA 0.431 4.780 4.350 -0.001 0.000 0.279 92 E C -1.735 174.905 176.600 0.066 0.000 0.946 92 E CA -0.698 55.732 56.400 0.050 0.000 0.769 92 E CB 2.844 32.568 29.700 0.040 0.000 1.230 92 E HN 0.276 nan 8.360 nan 0.000 0.442 93 V N 2.867 122.829 119.914 0.080 0.000 2.583 93 V HA 0.203 4.322 4.120 -0.001 0.000 0.287 93 V C 0.814 176.961 176.094 0.089 0.000 1.051 93 V CA -0.102 62.257 62.300 0.098 0.000 1.010 93 V CB 0.954 32.850 31.823 0.121 0.000 0.988 93 V HN 0.859 nan 8.190 nan 0.000 0.478 94 T N 2.420 117.031 114.554 0.096 0.000 2.754 94 T HA 0.242 4.591 4.350 -0.001 0.000 0.286 94 T C 1.094 175.843 174.700 0.082 0.000 0.997 94 T CA -0.289 61.859 62.100 0.080 0.000 0.982 94 T CB 0.842 69.757 68.868 0.078 0.000 1.027 94 T HN 0.519 nan 8.240 nan 0.000 0.529 95 R N 0.297 120.836 120.500 0.065 0.000 2.081 95 R HA -0.030 4.309 4.340 -0.001 0.000 0.235 95 R C 2.490 178.832 176.300 0.071 0.000 1.131 95 R CA 1.588 57.723 56.100 0.059 0.000 0.960 95 R CB -0.861 29.465 30.300 0.045 0.000 0.856 95 R HN 0.703 nan 8.270 nan 0.000 0.436 96 R N -0.258 120.300 120.500 0.098 0.000 2.091 96 R HA -0.003 4.337 4.340 -0.001 0.000 0.238 96 R C 2.123 178.544 176.300 0.201 0.000 1.136 96 R CA 2.102 58.292 56.100 0.151 0.000 0.959 96 R CB -1.210 29.189 30.300 0.165 0.000 0.856 96 R HN 0.402 nan 8.270 nan 0.000 0.437 97 G N 0.026 108.958 108.800 0.220 0.000 2.402 97 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.216 97 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.216 97 G C 1.110 175.978 174.900 -0.054 0.000 1.162 97 G CA 0.755 45.918 45.100 0.105 0.000 0.777 97 G HN 0.489 nan 8.290 nan 0.000 0.539 98 E N 0.513 120.707 120.200 -0.010 0.000 2.204 98 E HA -0.087 4.262 4.350 -0.001 0.000 0.194 98 E C 2.239 178.794 176.600 -0.075 0.000 0.989 98 E CA 0.849 57.212 56.400 -0.062 0.000 0.824 98 E CB -0.064 29.654 29.700 0.031 0.000 0.756 98 E HN 0.577 nan 8.360 nan 0.000 0.477 99 E N 0.662 120.844 120.200 -0.029 0.000 2.358 99 E HA -0.084 4.266 4.350 -0.001 0.000 0.195 99 E C 2.012 178.580 176.600 -0.053 0.000 1.010 99 E CA 0.568 56.955 56.400 -0.022 0.000 0.856 99 E CB -0.066 29.643 29.700 0.015 0.000 0.795 99 E HN 0.464 nan 8.360 nan 0.000 0.504 100 I N -2.202 118.301 120.570 -0.111 0.000 3.883 100 I HA 0.022 4.191 4.170 -0.001 0.000 0.326 100 I C 1.520 177.531 176.117 -0.176 0.000 1.283 100 I CA -0.101 61.105 61.300 -0.158 0.000 1.161 100 I CB 0.123 37.943 38.000 -0.301 0.000 1.012 100 I HN -0.083 nan 8.210 nan 0.000 0.421 101 I N 2.507 122.964 120.570 -0.187 0.000 2.208 101 I HA -0.092 4.077 4.170 -0.001 0.000 0.245 101 I C 0.021 176.074 176.117 -0.106 0.000 1.097 101 I CA 1.536 62.718 61.300 -0.196 0.000 1.363 101 I CB -2.639 35.171 38.000 -0.316 0.000 1.051 101 I HN 0.227 nan 8.210 nan 0.000 0.413 102 P HA -0.117 nan 4.420 nan 0.000 0.216 102 P C 2.274 179.567 177.300 -0.012 0.000 1.150 102 P CA 1.227 64.312 63.100 -0.025 0.000 0.837 102 P CB 0.018 31.710 31.700 -0.013 0.000 0.786 103 L N -1.486 119.722 121.223 -0.026 0.000 2.046 103 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 103 L C 2.407 179.273 176.870 -0.007 0.000 1.077 103 L CA 1.393 56.228 54.840 -0.008 0.000 0.747 103 L CB -0.799 41.250 42.059 -0.017 0.000 0.896 103 L HN -0.059 nan 8.230 nan 0.000 0.432 104 I N -0.307 120.236 120.570 -0.044 0.000 2.179 104 I HA -0.314 3.855 4.170 -0.001 0.000 0.242 104 I C 2.404 178.538 176.117 0.028 0.000 1.088 104 I CA 1.396 62.677 61.300 -0.032 0.000 1.357 104 I CB -0.219 37.735 38.000 -0.077 0.000 1.051 104 I HN 0.225 nan 8.210 nan 0.000 0.409 105 L N 0.514 121.753 121.223 0.026 0.000 2.141 105 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 105 L C 2.602 179.525 176.870 0.089 0.000 1.094 105 L CA 1.242 56.120 54.840 0.063 0.000 0.763 105 L CB -0.557 41.531 42.059 0.047 0.000 0.908 105 L HN 0.255 nan 8.230 nan 0.000 0.437 106 K N 0.245 120.689 120.400 0.075 0.000 2.097 106 K HA -0.128 4.191 4.320 -0.001 0.000 0.205 106 K C 2.001 178.687 176.600 0.142 0.000 1.050 106 K CA 1.111 57.453 56.287 0.092 0.000 0.938 106 K CB 0.117 32.658 32.500 0.069 0.000 0.718 106 K HN 0.076 nan 8.250 nan 0.000 0.442 107 V N 1.959 121.961 119.914 0.147 0.000 2.427 107 V HA -0.187 3.932 4.120 -0.001 0.000 0.248 107 V C 2.235 178.526 176.094 0.328 0.000 1.051 107 V CA 1.654 64.100 62.300 0.244 0.000 1.048 107 V CB -0.356 31.551 31.823 0.141 0.000 0.666 107 V HN 0.348 nan 8.190 nan 0.000 0.456 108 E N 0.022 120.366 120.200 0.241 0.000 2.077 108 E HA -0.260 4.090 4.350 -0.001 0.000 0.193 108 E C 2.199 178.986 176.600 0.311 0.000 0.989 108 E CA 1.509 58.089 56.400 0.301 0.000 0.800 108 E CB -0.206 29.640 29.700 0.243 0.000 0.746 108 E HN 0.754 nan 8.360 nan 0.000 0.452 109 E N 0.829 121.158 120.200 0.216 0.000 2.077 109 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 109 E C 2.138 178.820 176.600 0.136 0.000 0.989 109 E CA 0.893 57.391 56.400 0.163 0.000 0.800 109 E CB 0.082 29.855 29.700 0.120 0.000 0.746 109 E HN 0.104 nan 8.360 nan 0.000 0.452 110 R N -0.486 120.117 120.500 0.172 0.000 2.081 110 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 110 R C 2.095 178.367 176.300 -0.047 0.000 1.131 110 R CA 1.642 57.826 56.100 0.140 0.000 0.960 110 R CB -0.522 29.964 30.300 0.310 0.000 0.856 110 R HN 0.377 nan 8.270 nan 0.000 0.436 111 W N 2.256 123.368 121.300 -0.314 0.000 2.355 111 W HA -0.155 4.504 4.660 -0.002 0.000 0.309 111 W C 1.587 177.899 176.519 -0.346 0.000 1.206 111 W CA 1.386 58.309 57.345 -0.704 0.000 1.284 111 W CB -0.112 29.028 29.460 -0.533 0.000 1.145 111 W HN 0.036 nan 8.180 nan 0.000 0.502 112 E N -0.126 119.944 120.200 -0.216 0.000 2.077 112 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 112 E C 1.752 178.219 176.600 -0.222 0.000 0.989 112 E CA 1.619 57.823 56.400 -0.326 0.000 0.800 112 E CB -0.357 29.403 29.700 0.099 0.000 0.746 112 E HN 0.250 nan 8.360 nan 0.000 0.452 113 D N 0.692 121.027 120.400 -0.108 0.000 2.117 113 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 113 D C 2.088 178.299 176.300 -0.148 0.000 0.987 113 D CA 0.817 54.783 54.000 -0.058 0.000 0.829 113 D CB -0.192 40.596 40.800 -0.018 0.000 0.961 113 D HN 0.158 nan 8.370 nan 0.000 0.460 114 L N 0.040 121.100 121.223 -0.271 0.000 2.056 114 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 114 L C 2.448 179.077 176.870 -0.402 0.000 1.078 114 L CA 0.437 55.101 54.840 -0.293 0.000 0.749 114 L CB -0.297 41.559 42.059 -0.338 0.000 0.901 114 L HN 0.043 nan 8.230 nan 0.000 0.433 115 L N -0.989 119.815 121.223 -0.697 0.000 2.083 115 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 115 L C 1.705 178.114 176.870 -0.768 0.000 1.083 115 L CA 1.792 56.109 54.840 -0.871 0.000 0.752 115 L CB -0.287 40.909 42.059 -1.438 0.000 0.899 115 L HN 0.052 nan 8.230 nan 0.000 0.433 116 F N -0.862 118.780 119.950 -0.513 0.000 2.692 116 F HA 0.176 4.702 4.527 -0.002 0.000 0.303 116 F C 2.085 177.784 175.800 -0.169 0.000 1.114 116 F CA -0.036 57.691 58.000 -0.455 0.000 1.361 116 F CB -0.528 38.235 39.000 -0.395 0.000 1.063 116 F HN -0.047 nan 8.300 nan 0.000 0.550 117 R N 0.224 120.722 120.500 -0.004 0.000 2.103 117 R HA -0.176 4.163 4.340 -0.001 0.000 0.242 117 R C 0.689 177.044 176.300 0.092 0.000 1.142 117 R CA 1.686 57.805 56.100 0.031 0.000 0.960 117 R CB -0.242 30.046 30.300 -0.020 0.000 0.858 117 R HN 0.156 nan 8.270 nan 0.000 0.439 118 D N -0.984 119.504 120.400 0.146 0.000 2.336 118 D HA 0.062 4.702 4.640 -0.001 0.000 0.228 118 D C -0.686 175.768 176.300 0.255 0.000 1.120 118 D CA 0.381 54.476 54.000 0.159 0.000 0.839 118 D CB 0.081 40.949 40.800 0.113 0.000 0.932 118 D HN -0.051 nan 8.370 nan 0.000 0.509 119 F N 1.050 121.013 119.950 0.022 0.000 2.450 119 F HA 0.239 4.765 4.527 -0.002 0.000 0.332 119 F C 1.244 177.036 175.800 -0.014 0.000 1.093 119 F CA -1.314 56.702 58.000 0.025 0.000 1.003 119 F CB 1.158 40.225 39.000 0.111 0.000 1.151 119 F HN -0.298 nan 8.300 nan 0.000 0.474 120 T N -0.988 113.600 114.554 0.058 0.000 2.828 120 T HA 0.148 4.497 4.350 -0.001 0.000 0.290 120 T C 1.040 175.759 174.700 0.031 0.000 1.019 120 T CA -0.449 61.665 62.100 0.022 0.000 1.031 120 T CB 1.066 69.921 68.868 -0.022 0.000 1.001 120 T HN 0.596 nan 8.240 nan 0.000 0.531 121 E N 0.357 120.555 120.200 -0.003 0.000 2.110 121 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 121 E C 1.636 178.217 176.600 -0.032 0.000 0.988 121 E CA 1.470 57.849 56.400 -0.035 0.000 0.804 121 E CB -0.438 29.242 29.700 -0.033 0.000 0.745 121 E HN 0.693 nan 8.360 nan 0.000 0.458 122 D N 0.187 120.579 120.400 -0.014 0.000 2.144 122 D HA -0.145 4.494 4.640 -0.001 0.000 0.199 122 D C 1.652 177.963 176.300 0.018 0.000 0.984 122 D CA 0.984 54.981 54.000 -0.005 0.000 0.834 122 D CB -0.057 40.738 40.800 -0.008 0.000 0.955 122 D HN 0.418 nan 8.370 nan 0.000 0.465 123 E N 0.486 120.705 120.200 0.031 0.000 2.072 123 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 123 E C 2.206 178.952 176.600 0.243 0.000 0.985 123 E CA 0.343 56.801 56.400 0.097 0.000 0.801 123 E CB 0.045 29.710 29.700 -0.058 0.000 0.750 123 E HN 0.134 nan 8.360 nan 0.000 0.452 124 R N 1.677 122.242 120.500 0.109 0.000 2.081 124 R HA -0.170 4.170 4.340 -0.001 0.000 0.235 124 R C 2.230 178.449 176.300 -0.135 0.000 1.131 124 R CA 1.594 57.528 56.100 -0.277 0.000 0.960 124 R CB -0.038 29.825 30.300 -0.729 0.000 0.856 124 R HN -0.039 nan 8.270 nan 0.000 0.436 125 K N 0.292 120.654 120.400 -0.064 0.000 2.057 125 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 125 K C 2.130 178.752 176.600 0.037 0.000 1.049 125 K CA 1.228 57.501 56.287 -0.023 0.000 0.931 125 K CB -0.142 32.346 32.500 -0.021 0.000 0.714 125 K HN 0.155 nan 8.250 nan 0.000 0.440 126 L N 0.639 121.909 121.223 0.077 0.000 2.056 126 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 126 L C 1.983 178.939 176.870 0.143 0.000 1.078 126 L CA 1.522 56.419 54.840 0.094 0.000 0.749 126 L CB -0.678 41.441 42.059 0.100 0.000 0.901 126 L HN 0.191 nan 8.230 nan 0.000 0.433 127 F N 0.387 120.398 119.950 0.101 0.000 2.102 127 F HA -0.232 4.295 4.527 0.001 0.000 0.298 127 F C 2.720 178.586 175.800 0.109 0.000 1.105 127 F CA 1.946 60.040 58.000 0.156 0.000 1.239 127 F CB -0.290 38.887 39.000 0.295 0.000 0.991 127 F HN 0.100 nan 8.300 nan 0.000 0.474 128 R N 0.925 121.505 120.500 0.135 0.000 2.081 128 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 128 R C 2.131 178.409 176.300 -0.038 0.000 1.131 128 R CA 1.865 57.989 56.100 0.040 0.000 0.960 128 R CB -0.445 29.890 30.300 0.058 0.000 0.856 128 R HN 0.244 nan 8.270 nan 0.000 0.436 129 K N -0.450 119.937 120.400 -0.021 0.000 2.097 129 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 129 K C 2.161 178.725 176.600 -0.060 0.000 1.049 129 K CA 1.873 58.143 56.287 -0.027 0.000 0.933 129 K CB -0.138 32.357 32.500 -0.008 0.000 0.717 129 K HN 0.258 nan 8.250 nan 0.000 0.442 130 M N 0.081 119.623 119.600 -0.098 0.000 2.175 130 M HA -0.182 4.297 4.480 -0.001 0.000 0.264 130 M C 2.568 178.761 176.300 -0.178 0.000 1.063 130 M CA 1.003 56.227 55.300 -0.127 0.000 1.119 130 M CB -0.368 32.150 32.600 -0.137 0.000 1.377 130 M HN 0.290 nan 8.290 nan 0.000 0.415 131 C N 0.386 119.521 119.300 -0.276 0.000 2.425 131 C HA -0.133 4.326 4.460 -0.001 0.000 0.277 131 C C 2.932 177.859 174.990 -0.106 0.000 1.280 131 C CA 1.089 59.967 59.018 -0.235 0.000 1.744 131 C CB -0.910 26.670 27.740 -0.267 0.000 1.989 131 C HN 0.506 nan 8.230 nan 0.000 0.491 132 R N 0.199 120.655 120.500 -0.074 0.000 2.081 132 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 132 R C 2.466 178.747 176.300 -0.032 0.000 1.131 132 R CA 1.554 57.634 56.100 -0.033 0.000 0.960 132 R CB -0.315 29.974 30.300 -0.018 0.000 0.856 132 R HN 0.532 nan 8.270 nan 0.000 0.436 133 R N 0.148 120.623 120.500 -0.042 0.000 2.081 133 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 133 R C 2.387 178.666 176.300 -0.034 0.000 1.131 133 R CA 1.537 57.618 56.100 -0.032 0.000 0.960 133 R CB -0.321 29.960 30.300 -0.033 0.000 0.856 133 R HN 0.264 nan 8.270 nan 0.000 0.436 134 L N -0.121 121.073 121.223 -0.049 0.000 2.093 134 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 134 L C 2.631 179.482 176.870 -0.032 0.000 1.085 134 L CA 1.017 55.831 54.840 -0.042 0.000 0.755 134 L CB -0.515 41.510 42.059 -0.058 0.000 0.904 134 L HN 0.242 nan 8.230 nan 0.000 0.435 135 A N 0.110 122.912 122.820 -0.030 0.000 1.933 135 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 135 A C 2.160 179.738 177.584 -0.010 0.000 1.175 135 A CA 1.534 53.562 52.037 -0.015 0.000 0.628 135 A CB -0.371 18.626 19.000 -0.005 0.000 0.814 135 A HN 0.453 nan 8.150 nan 0.000 0.444 136 E N -0.740 119.453 120.200 -0.010 0.000 2.077 136 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 136 E C 2.026 178.620 176.600 -0.009 0.000 0.989 136 E CA 1.318 57.714 56.400 -0.006 0.000 0.800 136 E CB -0.098 29.598 29.700 -0.006 0.000 0.746 136 E HN 0.711 nan 8.360 nan 0.000 0.452 137 E N 1.033 121.224 120.200 -0.014 0.000 2.106 137 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 137 E C 1.872 178.460 176.600 -0.019 0.000 0.984 137 E CA 1.232 57.623 56.400 -0.016 0.000 0.806 137 E CB -0.174 29.516 29.700 -0.017 0.000 0.750 137 E HN 0.226 nan 8.360 nan 0.000 0.458 138 A N 0.063 122.870 122.820 -0.022 0.000 1.940 138 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 138 A C 2.455 180.020 177.584 -0.032 0.000 1.176 138 A CA 1.644 53.663 52.037 -0.030 0.000 0.631 138 A CB -0.726 18.256 19.000 -0.030 0.000 0.814 138 A HN 0.212 nan 8.150 nan 0.000 0.446 139 V N -0.122 119.781 119.914 -0.019 0.000 2.358 139 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 139 V C 2.615 178.703 176.094 -0.011 0.000 1.047 139 V CA 2.117 64.410 62.300 -0.011 0.000 1.035 139 V CB -0.762 31.065 31.823 0.006 0.000 0.658 139 V HN 0.524 nan 8.190 nan 0.000 0.452 140 R N -0.962 119.531 120.500 -0.011 0.000 2.092 140 R HA 0.001 4.340 4.340 -0.001 0.000 0.231 140 R C 1.279 177.568 176.300 -0.017 0.000 1.119 140 R CA 0.779 56.872 56.100 -0.011 0.000 0.970 140 R CB -0.219 30.075 30.300 -0.009 0.000 0.864 140 R HN 0.420 nan 8.270 nan 0.000 0.440 141 M N 0.000 119.585 119.600 -0.025 0.000 2.572 141 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 141 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 141 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 141 M HN 0.000 nan 8.290 nan 0.000 0.411