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 3exc_1_X DATA FIRST_RESID 2 DATA SEQUENCE KLLVVYDVSD DSKRNKLANN LKKLGLERIQ RSAFEGDXDX XRXKDLVRVV DATA SEQUENCE KLIVDTNTDI VHIIPLGIRD WERRIVIGR 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.537 176.600 -0.105 0.000 0.988 2 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 2 K CB 0.000 32.367 32.500 -0.223 0.000 1.064 3 L N -1.883 119.251 121.223 -0.149 0.000 2.465 3 L HA 0.681 5.021 4.340 0.001 0.000 0.257 3 L C -1.371 175.417 176.870 -0.138 0.000 0.988 3 L CA -0.866 53.912 54.840 -0.102 0.000 0.827 3 L CB 1.081 43.110 42.059 -0.049 0.000 1.397 3 L HN 0.559 nan 8.230 nan 0.000 0.410 4 L N 1.719 122.901 121.223 -0.069 0.000 2.334 4 L HA 0.842 5.183 4.340 0.001 0.000 0.276 4 L C -0.871 176.032 176.870 0.056 0.000 1.014 4 L CA -1.073 53.749 54.840 -0.029 0.000 0.815 4 L CB 2.189 44.255 42.059 0.011 0.000 1.268 4 L HN 0.477 nan 8.230 nan 0.000 0.428 5 V N 3.693 123.678 119.914 0.118 0.000 2.409 5 V HA 0.446 4.567 4.120 0.001 0.000 0.291 5 V C -0.246 175.997 176.094 0.247 0.000 1.020 5 V CA -0.596 61.811 62.300 0.179 0.000 0.848 5 V CB 2.119 34.049 31.823 0.177 0.000 0.990 5 V HN 0.418 nan 8.190 nan 0.000 0.430 6 V N 6.327 126.372 119.914 0.219 0.000 2.495 6 V HA 0.611 4.732 4.120 0.001 0.000 0.298 6 V C -0.808 175.412 176.094 0.209 0.000 1.031 6 V CA -0.698 61.680 62.300 0.129 0.000 0.871 6 V CB 1.531 33.388 31.823 0.057 0.000 0.988 6 V HN 0.873 nan 8.190 nan 0.000 0.432 7 Y N 1.015 121.383 120.300 0.114 0.000 2.570 7 Y HA 0.879 5.430 4.550 0.001 0.000 0.345 7 Y C -0.747 175.201 175.900 0.080 0.000 1.014 7 Y CA -1.680 56.477 58.100 0.096 0.000 1.063 7 Y CB 1.824 40.326 38.460 0.070 0.000 1.272 7 Y HN 0.514 nan 8.280 nan 0.000 0.477 8 D N 1.704 122.243 120.400 0.232 0.000 2.346 8 D HA 0.350 4.991 4.640 0.001 0.000 0.255 8 D C -1.915 174.483 176.300 0.165 0.000 1.276 8 D CA -0.215 53.870 54.000 0.142 0.000 0.941 8 D CB 1.257 42.115 40.800 0.097 0.000 1.199 8 D HN 0.493 nan 8.370 nan 0.000 0.537 9 V N 3.408 123.444 119.914 0.203 0.000 2.334 9 V HA 0.211 4.331 4.120 0.001 0.000 0.281 9 V C 1.444 177.599 176.094 0.102 0.000 1.016 9 V CA -0.395 61.993 62.300 0.147 0.000 0.832 9 V CB 1.311 33.228 31.823 0.157 0.000 0.999 9 V HN 0.488 nan 8.190 nan 0.000 0.439 10 S N 2.606 118.346 115.700 0.067 0.000 2.343 10 S HA -0.133 4.338 4.470 0.001 0.000 0.219 10 S C 1.014 175.640 174.600 0.044 0.000 1.033 10 S CA 1.238 59.468 58.200 0.050 0.000 1.014 10 S CB -0.137 63.085 63.200 0.037 0.000 0.915 10 S HN 0.945 nan 8.310 nan 0.000 0.435 11 D N 1.656 122.077 120.400 0.035 0.000 2.389 11 D HA 0.007 4.647 4.640 0.001 0.000 0.263 11 D C 0.569 176.889 176.300 0.034 0.000 1.255 11 D CA 0.033 54.049 54.000 0.027 0.000 0.914 11 D CB 0.418 41.227 40.800 0.016 0.000 1.116 11 D HN -0.016 nan 8.370 nan 0.000 0.502 12 D N 1.665 122.086 120.400 0.035 0.000 2.200 12 D HA -0.232 4.409 4.640 0.001 0.000 0.192 12 D C 1.752 178.072 176.300 0.034 0.000 1.008 12 D CA 1.522 55.547 54.000 0.040 0.000 0.872 12 D CB 0.050 40.869 40.800 0.032 0.000 0.923 12 D HN 0.407 nan 8.370 nan 0.000 0.447 13 S N -0.811 114.902 115.700 0.021 0.000 2.395 13 S HA -0.073 4.397 4.470 0.001 0.000 0.225 13 S C 1.714 176.314 174.600 -0.000 0.000 1.027 13 S CA 0.838 59.045 58.200 0.011 0.000 0.965 13 S CB 0.035 63.239 63.200 0.006 0.000 0.812 13 S HN 0.153 nan 8.310 nan 0.000 0.482 14 K N 0.676 121.074 120.400 -0.003 0.000 2.097 14 K HA -0.055 4.265 4.320 0.001 0.000 0.205 14 K C 2.462 179.038 176.600 -0.040 0.000 1.050 14 K CA 1.138 57.410 56.287 -0.025 0.000 0.938 14 K CB -0.225 32.263 32.500 -0.021 0.000 0.718 14 K HN 0.334 nan 8.250 nan 0.000 0.442 15 R N 1.913 122.416 120.500 0.005 0.000 2.091 15 R HA -0.156 4.185 4.340 0.001 0.000 0.238 15 R C 1.680 177.986 176.300 0.009 0.000 1.136 15 R CA 2.226 58.347 56.100 0.035 0.000 0.959 15 R CB -0.217 30.177 30.300 0.156 0.000 0.856 15 R HN 0.458 nan 8.270 nan 0.000 0.437 16 N N -0.591 118.124 118.700 0.025 0.000 2.424 16 N HA -0.096 4.644 4.740 0.001 0.000 0.178 16 N C 1.562 177.059 175.510 -0.022 0.000 1.060 16 N CA 0.088 53.155 53.050 0.027 0.000 0.901 16 N CB -0.066 38.452 38.487 0.052 0.000 0.979 16 N HN 0.149 nan 8.380 nan 0.000 0.451 17 K N 0.994 121.368 120.400 -0.044 0.000 2.044 17 K HA -0.167 4.154 4.320 0.001 0.000 0.210 17 K C 2.016 178.538 176.600 -0.130 0.000 1.049 17 K CA 1.188 57.433 56.287 -0.070 0.000 0.927 17 K CB -0.129 32.332 32.500 -0.066 0.000 0.713 17 K HN 0.118 nan 8.250 nan 0.000 0.443 18 L N 0.773 121.880 121.223 -0.194 0.000 2.017 18 L HA -0.107 4.234 4.340 0.001 0.000 0.208 18 L C 2.213 178.841 176.870 -0.404 0.000 1.073 18 L CA 2.133 56.770 54.840 -0.339 0.000 0.745 18 L CB -0.807 40.945 42.059 -0.513 0.000 0.894 18 L HN 0.237 nan 8.230 nan 0.000 0.432 19 A N -0.332 122.312 122.820 -0.293 0.000 1.917 19 A HA -0.269 4.052 4.320 0.001 0.000 0.219 19 A C 2.101 179.604 177.584 -0.134 0.000 1.182 19 A CA 2.118 54.072 52.037 -0.139 0.000 0.633 19 A CB -0.906 18.244 19.000 0.250 0.000 0.819 19 A HN 0.618 nan 8.150 nan 0.000 0.448 20 N N 0.239 118.894 118.700 -0.074 0.000 2.120 20 N HA -0.130 4.611 4.740 0.001 0.000 0.188 20 N C 1.480 176.932 175.510 -0.097 0.000 1.024 20 N CA 1.767 54.790 53.050 -0.044 0.000 0.852 20 N CB -0.681 37.788 38.487 -0.030 0.000 1.003 20 N HN 0.655 nan 8.380 nan 0.000 0.424 21 N N 0.324 118.931 118.700 -0.155 0.000 2.216 21 N HA 0.064 4.804 4.740 0.001 0.000 0.183 21 N C 1.688 177.072 175.510 -0.211 0.000 1.017 21 N CA 0.455 53.409 53.050 -0.160 0.000 0.861 21 N CB -0.108 38.287 38.487 -0.154 0.000 0.986 21 N HN 0.152 nan 8.380 nan 0.000 0.428 22 L N 0.827 121.831 121.223 -0.366 0.000 2.042 22 L HA -0.207 4.134 4.340 0.001 0.000 0.210 22 L C 2.036 178.737 176.870 -0.281 0.000 1.076 22 L CA 1.328 55.880 54.840 -0.480 0.000 0.749 22 L CB -0.418 41.006 42.059 -1.059 0.000 0.893 22 L HN 0.186 nan 8.230 nan 0.000 0.432 23 K N 0.356 120.662 120.400 -0.157 0.000 2.026 23 K HA -0.182 4.139 4.320 0.001 0.000 0.208 23 K C 2.158 178.762 176.600 0.008 0.000 1.048 23 K CA 1.369 57.694 56.287 0.064 0.000 0.929 23 K CB -0.120 32.459 32.500 0.132 0.000 0.713 23 K HN 0.244 nan 8.250 nan 0.000 0.439 24 K N 0.848 121.229 120.400 -0.033 0.000 2.103 24 K HA -0.095 4.226 4.320 0.001 0.000 0.207 24 K C 1.700 178.282 176.600 -0.030 0.000 1.048 24 K CA 1.049 57.320 56.287 -0.027 0.000 0.930 24 K CB -0.110 32.366 32.500 -0.039 0.000 0.716 24 K HN 0.137 nan 8.250 nan 0.000 0.444 25 L N 0.111 121.303 121.223 -0.051 0.000 2.650 25 L HA 0.058 4.399 4.340 0.001 0.000 0.235 25 L C 1.065 177.922 176.870 -0.023 0.000 1.149 25 L CA 0.401 55.214 54.840 -0.044 0.000 0.887 25 L CB -0.499 41.520 42.059 -0.066 0.000 1.021 25 L HN 0.467 nan 8.230 nan 0.000 0.441 26 G N -0.043 108.756 108.800 -0.002 0.000 2.162 26 G HA2 -0.249 3.712 3.960 0.001 0.000 0.260 26 G HA3 -0.249 3.712 3.960 0.001 0.000 0.260 26 G C 0.360 175.289 174.900 0.047 0.000 0.976 26 G CA -0.161 44.952 45.100 0.021 0.000 0.655 26 G HN 0.214 nan 8.290 nan 0.000 0.533 27 L N -0.169 121.093 121.223 0.065 0.000 2.466 27 L HA 0.530 4.871 4.340 0.001 0.000 0.257 27 L C 0.671 177.726 176.870 0.308 0.000 1.189 27 L CA 0.056 54.989 54.840 0.155 0.000 0.813 27 L CB 0.618 42.785 42.059 0.179 0.000 1.118 27 L HN 0.217 nan 8.230 nan 0.000 0.471 28 E N 0.872 121.232 120.200 0.266 0.000 2.199 28 E HA 0.291 4.642 4.350 0.001 0.000 0.269 28 E C -0.686 175.821 176.600 -0.155 0.000 0.899 28 E CA -0.835 55.641 56.400 0.127 0.000 0.772 28 E CB 2.514 32.241 29.700 0.045 0.000 1.155 28 E HN 0.338 nan 8.360 nan 0.000 0.408 29 R N 3.501 123.687 120.500 -0.523 0.000 2.489 29 R HA 0.081 4.422 4.340 0.001 0.000 0.287 29 R C 0.901 176.944 176.300 -0.429 0.000 1.053 29 R CA 0.312 55.782 56.100 -1.050 0.000 1.036 29 R CB 0.274 30.043 30.300 -0.884 0.000 0.966 29 R HN 0.669 nan 8.270 nan 0.000 0.432 30 I N -0.543 119.826 120.570 -0.335 0.000 4.139 30 I HA 0.237 4.408 4.170 0.001 0.000 0.320 30 I C 0.159 176.217 176.117 -0.098 0.000 1.290 30 I CA -0.192 61.048 61.300 -0.099 0.000 1.253 30 I CB 0.417 38.463 38.000 0.076 0.000 1.122 30 I HN 0.507 nan 8.210 nan 0.000 0.421 31 Q N 0.528 120.233 119.800 -0.158 0.000 2.737 31 Q HA 0.327 4.668 4.340 0.001 0.000 0.307 31 Q C 0.170 176.091 176.000 -0.131 0.000 0.905 31 Q CA -0.768 54.969 55.803 -0.110 0.000 0.753 31 Q CB 2.335 31.023 28.738 -0.083 0.000 1.463 31 Q HN 0.077 nan 8.270 nan 0.000 0.455 32 R N -0.034 120.413 120.500 -0.088 0.000 2.139 32 R HA -0.073 4.268 4.340 0.001 0.000 0.243 32 R C 0.213 176.451 176.300 -0.104 0.000 1.145 32 R CA 2.104 58.168 56.100 -0.059 0.000 0.976 32 R CB 0.036 30.314 30.300 -0.037 0.000 0.866 32 R HN 0.326 nan 8.270 nan 0.000 0.449 33 S N -0.678 114.872 115.700 -0.249 0.000 2.740 33 S HA 0.513 4.984 4.470 0.001 0.000 0.244 33 S C -1.180 173.019 174.600 -0.668 0.000 1.101 33 S CA -0.114 57.651 58.200 -0.726 0.000 1.123 33 S CB 1.552 64.336 63.200 -0.694 0.000 1.012 33 S HN 0.508 nan 8.310 nan 0.000 0.491 34 A N 1.079 123.789 122.820 -0.184 0.000 2.547 34 A HA 0.857 5.177 4.320 0.001 0.000 0.297 34 A C -1.505 176.137 177.584 0.096 0.000 1.056 34 A CA -0.438 51.614 52.037 0.025 0.000 0.688 34 A CB 1.211 20.193 19.000 -0.030 0.000 1.282 34 A HN 0.319 nan 8.150 nan 0.000 0.400 35 F N 0.300 120.288 119.950 0.062 0.000 2.603 35 F HA 0.638 5.166 4.527 0.001 0.000 0.317 35 F C 0.116 175.883 175.800 -0.055 0.000 1.066 35 F CA -0.268 57.755 58.000 0.039 0.000 0.941 35 F CB 2.662 41.709 39.000 0.078 0.000 1.291 35 F HN 0.761 nan 8.300 nan 0.000 0.472 36 E N 0.504 120.723 120.200 0.030 0.000 2.369 36 E HA 0.901 5.252 4.350 0.001 0.000 0.270 36 E C -0.803 175.719 176.600 -0.130 0.000 0.909 36 E CA -1.041 55.237 56.400 -0.204 0.000 0.775 36 E CB 2.151 31.439 29.700 -0.687 0.000 1.270 36 E HN 0.807 nan 8.360 nan 0.000 0.445 37 G N 0.325 109.015 108.800 -0.183 0.000 2.550 37 G HA2 0.432 4.392 3.960 0.001 0.000 0.293 37 G HA3 0.432 4.392 3.960 0.001 0.000 0.293 37 G C -1.452 173.373 174.900 -0.126 0.000 1.402 37 G CA -0.800 44.237 45.100 -0.104 0.000 0.784 37 G HN 0.462 nan 8.290 nan 0.000 0.482 46 D N 0.920 121.302 120.400 -0.031 0.000 2.117 46 D HA -0.076 4.565 4.640 0.001 0.000 0.198 46 D C 1.719 177.991 176.300 -0.046 0.000 0.982 46 D CA 1.129 55.107 54.000 -0.037 0.000 0.828 46 D CB 0.027 40.806 40.800 -0.035 0.000 0.967 46 D HN 0.160 nan 8.370 nan 0.000 0.464 47 L N 0.534 121.729 121.223 -0.047 0.000 1.990 47 L HA -0.181 4.160 4.340 0.001 0.000 0.213 47 L C 2.178 179.013 176.870 -0.057 0.000 1.072 47 L CA 1.543 56.349 54.840 -0.057 0.000 0.755 47 L CB -0.630 41.399 42.059 -0.050 0.000 0.889 47 L HN -0.078 nan 8.230 nan 0.000 0.432 48 V N -0.150 119.737 119.914 -0.045 0.000 2.343 48 V HA -0.270 3.851 4.120 0.001 0.000 0.247 48 V C 2.806 178.872 176.094 -0.047 0.000 1.051 48 V CA 2.025 64.299 62.300 -0.044 0.000 1.036 48 V CB -0.753 31.048 31.823 -0.035 0.000 0.654 48 V HN 0.470 nan 8.190 nan 0.000 0.451 49 R N -0.303 120.171 120.500 -0.044 0.000 2.073 49 R HA -0.139 4.202 4.340 0.001 0.000 0.234 49 R C 2.301 178.570 176.300 -0.053 0.000 1.134 49 R CA 1.655 57.729 56.100 -0.043 0.000 0.952 49 R CB -0.466 29.812 30.300 -0.037 0.000 0.850 49 R HN 0.421 nan 8.270 nan 0.000 0.433 50 V N 0.383 120.260 119.914 -0.063 0.000 2.255 50 V HA -0.261 3.859 4.120 0.001 0.000 0.247 50 V C 2.450 178.489 176.094 -0.091 0.000 1.051 50 V CA 1.804 64.057 62.300 -0.079 0.000 1.018 50 V CB -0.377 31.389 31.823 -0.094 0.000 0.641 50 V HN 0.154 nan 8.190 nan 0.000 0.445 51 V N -0.341 119.517 119.914 -0.094 0.000 2.295 51 V HA -0.302 3.819 4.120 0.001 0.000 0.246 51 V C 2.424 178.472 176.094 -0.077 0.000 1.049 51 V CA 2.219 64.458 62.300 -0.101 0.000 1.024 51 V CB -0.742 31.030 31.823 -0.085 0.000 0.648 51 V HN 0.542 nan 8.190 nan 0.000 0.447 52 K N -0.271 120.094 120.400 -0.059 0.000 2.103 52 K HA -0.138 4.183 4.320 0.001 0.000 0.207 52 K C 2.042 178.615 176.600 -0.045 0.000 1.048 52 K CA 1.353 57.612 56.287 -0.047 0.000 0.930 52 K CB -0.298 32.179 32.500 -0.039 0.000 0.716 52 K HN 0.384 nan 8.250 nan 0.000 0.444 53 L N 0.325 121.518 121.223 -0.050 0.000 2.217 53 L HA -0.095 4.246 4.340 0.001 0.000 0.211 53 L C 2.169 179.010 176.870 -0.050 0.000 1.107 53 L CA 0.820 55.633 54.840 -0.045 0.000 0.783 53 L CB -0.157 41.875 42.059 -0.045 0.000 0.919 53 L HN 0.156 nan 8.230 nan 0.000 0.442 54 I N -0.888 119.643 120.570 -0.065 0.000 2.429 54 I HA -0.056 4.114 4.170 0.001 0.000 0.247 54 I C 1.032 177.112 176.117 -0.062 0.000 1.099 54 I CA 0.112 61.369 61.300 -0.072 0.000 1.422 54 I CB 0.296 38.232 38.000 -0.107 0.000 1.112 54 I HN -0.002 nan 8.210 nan 0.000 0.430 55 V N -1.177 118.700 119.914 -0.062 0.000 2.953 55 V HA 0.231 4.352 4.120 0.001 0.000 0.304 55 V C -0.036 176.042 176.094 -0.025 0.000 1.073 55 V CA -0.791 61.483 62.300 -0.043 0.000 1.064 55 V CB 1.163 32.964 31.823 -0.038 0.000 1.047 55 V HN 0.096 nan 8.190 nan 0.000 0.478 56 D N 2.154 122.547 120.400 -0.012 0.000 2.352 56 D HA 0.158 4.798 4.640 0.001 0.000 0.245 56 D C 1.088 177.386 176.300 -0.003 0.000 1.224 56 D CA 0.245 54.241 54.000 -0.006 0.000 0.879 56 D CB 1.232 42.033 40.800 0.001 0.000 1.057 56 D HN 0.761 nan 8.370 nan 0.000 0.491 57 T N 3.217 117.766 114.554 -0.008 0.000 3.051 57 T HA -0.086 4.265 4.350 0.001 0.000 0.269 57 T C 1.213 175.911 174.700 -0.003 0.000 1.127 57 T CA 0.857 62.952 62.100 -0.008 0.000 1.107 57 T CB -0.087 68.773 68.868 -0.014 0.000 0.898 57 T HN 0.499 nan 8.240 nan 0.000 0.517 58 N N -0.395 118.304 118.700 -0.000 0.000 2.373 58 N HA 0.059 4.800 4.740 0.001 0.000 0.181 58 N C 1.530 177.045 175.510 0.008 0.000 1.082 58 N CA 0.588 53.640 53.050 0.003 0.000 0.885 58 N CB 0.427 38.915 38.487 0.002 0.000 0.977 58 N HN 0.158 nan 8.380 nan 0.000 0.462 59 T N -0.981 113.580 114.554 0.012 0.000 3.115 59 T HA 0.135 4.486 4.350 0.001 0.000 0.256 59 T C -0.245 174.471 174.700 0.028 0.000 0.970 59 T CA 0.058 62.169 62.100 0.018 0.000 1.010 59 T CB 0.453 69.332 68.868 0.017 0.000 1.151 59 T HN -0.002 nan 8.240 nan 0.000 0.479 60 D N 0.763 121.180 120.400 0.028 0.000 2.332 60 D HA 0.603 5.244 4.640 0.001 0.000 0.252 60 D C -0.506 175.823 176.300 0.048 0.000 1.050 60 D CA -0.333 53.694 54.000 0.046 0.000 0.970 60 D CB 1.367 42.193 40.800 0.044 0.000 1.141 60 D HN 0.210 nan 8.370 nan 0.000 0.485 61 I N 0.165 120.783 120.570 0.080 0.000 2.569 61 I HA 0.340 4.511 4.170 0.001 0.000 0.290 61 I C -0.947 175.251 176.117 0.136 0.000 1.088 61 I CA -0.836 60.516 61.300 0.087 0.000 1.047 61 I CB 2.373 40.450 38.000 0.129 0.000 1.237 61 I HN -0.109 nan 8.210 nan 0.000 0.421 62 V N 4.541 124.505 119.914 0.083 0.000 2.686 62 V HA 0.407 4.528 4.120 0.001 0.000 0.306 62 V C -1.126 174.980 176.094 0.021 0.000 1.065 62 V CA -0.676 61.702 62.300 0.131 0.000 0.894 62 V CB 2.011 33.881 31.823 0.079 0.000 1.004 62 V HN 0.604 nan 8.190 nan 0.000 0.424 63 H N 3.966 123.080 119.070 0.075 0.000 2.481 63 H HA 0.677 5.234 4.556 0.001 0.000 0.333 63 H C -0.575 174.784 175.328 0.051 0.000 1.066 63 H CA -0.283 55.796 56.048 0.051 0.000 1.209 63 H CB 1.573 31.363 29.762 0.047 0.000 1.445 63 H HN 0.528 nan 8.280 nan 0.000 0.488 64 I N 5.370 125.994 120.570 0.089 0.000 2.382 64 I HA 0.299 4.470 4.170 0.001 0.000 0.285 64 I C -0.596 175.559 176.117 0.064 0.000 1.007 64 I CA -0.211 61.128 61.300 0.065 0.000 1.142 64 I CB 0.965 38.976 38.000 0.019 0.000 1.289 64 I HN 0.405 nan 8.210 nan 0.000 0.453 65 I N 8.577 129.188 120.570 0.068 0.000 2.410 65 I HA 0.363 4.534 4.170 0.001 0.000 0.286 65 I C -2.344 173.792 176.117 0.032 0.000 1.009 65 I CA -1.968 59.371 61.300 0.065 0.000 1.111 65 I CB 2.137 40.188 38.000 0.085 0.000 1.262 65 I HN 0.272 nan 8.210 nan 0.000 0.443 66 P HA 0.355 nan 4.420 nan 0.000 0.279 66 P C -1.232 176.083 177.300 0.025 0.000 1.239 66 P CA -0.196 62.912 63.100 0.012 0.000 0.789 66 P CB 1.111 32.818 31.700 0.013 0.000 0.933 67 L N -0.314 120.922 121.223 0.022 0.000 2.409 67 L HA 0.872 5.213 4.340 0.001 0.000 0.255 67 L C 0.020 176.923 176.870 0.056 0.000 1.027 67 L CA -1.319 53.553 54.840 0.053 0.000 0.834 67 L CB 1.611 43.727 42.059 0.094 0.000 1.426 67 L HN 0.340 nan 8.230 nan 0.000 0.411 68 G N 0.126 108.969 108.800 0.072 0.000 2.503 68 G HA2 0.331 4.291 3.960 0.001 0.000 0.257 68 G HA3 0.331 4.291 3.960 0.001 0.000 0.257 68 G C 0.490 175.457 174.900 0.113 0.000 1.214 68 G CA -0.314 44.828 45.100 0.070 0.000 0.839 68 G HN 0.753 nan 8.290 nan 0.000 0.559 69 I N 0.546 121.177 120.570 0.103 0.000 2.194 69 I HA -0.165 4.006 4.170 0.001 0.000 0.246 69 I C 2.524 178.743 176.117 0.170 0.000 1.093 69 I CA 1.398 62.788 61.300 0.150 0.000 1.355 69 I CB 0.022 38.083 38.000 0.102 0.000 1.046 69 I HN 0.395 nan 8.210 nan 0.000 0.413 70 R N 0.703 121.267 120.500 0.106 0.000 2.115 70 R HA -0.096 4.245 4.340 0.001 0.000 0.230 70 R C 1.894 178.239 176.300 0.074 0.000 1.111 70 R CA 1.381 57.526 56.100 0.074 0.000 0.976 70 R CB -1.057 29.270 30.300 0.046 0.000 0.870 70 R HN 0.488 nan 8.270 nan 0.000 0.445 71 D N -0.146 120.314 120.400 0.100 0.000 2.117 71 D HA -0.222 4.418 4.640 0.001 0.000 0.197 71 D C 1.687 178.074 176.300 0.146 0.000 0.987 71 D CA 0.704 54.764 54.000 0.100 0.000 0.829 71 D CB -0.385 40.484 40.800 0.115 0.000 0.961 71 D HN 0.361 nan 8.370 nan 0.000 0.460 72 W N 2.130 123.433 121.300 0.006 0.000 2.355 72 W HA -0.171 4.490 4.660 0.001 0.000 0.309 72 W C 1.748 178.268 176.519 0.002 0.000 1.206 72 W CA 1.088 58.437 57.345 0.006 0.000 1.284 72 W CB 0.041 29.507 29.460 0.010 0.000 1.145 72 W HN 0.007 nan 8.180 nan 0.000 0.502 73 E N 0.052 120.199 120.200 -0.088 0.000 2.118 73 E HA -0.230 4.121 4.350 0.001 0.000 0.195 73 E C 1.959 178.428 176.600 -0.219 0.000 0.992 73 E CA 1.215 57.496 56.400 -0.198 0.000 0.804 73 E CB -0.279 29.405 29.700 -0.028 0.000 0.741 73 E HN 0.282 nan 8.360 nan 0.000 0.458 74 R N 1.475 121.893 120.500 -0.138 0.000 2.335 74 R HA 0.062 4.403 4.340 0.001 0.000 0.223 74 R C 0.527 176.738 176.300 -0.149 0.000 0.940 74 R CA -0.176 55.854 56.100 -0.117 0.000 1.086 74 R CB -0.092 30.175 30.300 -0.055 0.000 1.073 74 R HN 0.181 nan 8.270 nan 0.000 0.504 75 R N 0.747 121.098 120.500 -0.248 0.000 2.861 75 R HA 0.093 4.434 4.340 0.001 0.000 0.268 75 R C -0.302 175.873 176.300 -0.209 0.000 1.027 75 R CA 0.239 56.191 56.100 -0.246 0.000 1.163 75 R CB 0.375 30.399 30.300 -0.460 0.000 1.060 75 R HN -0.073 nan 8.270 nan 0.000 0.483 76 I N 1.765 122.245 120.570 -0.149 0.000 2.378 76 I HA 0.219 4.390 4.170 0.001 0.000 0.291 76 I C -0.680 175.366 176.117 -0.118 0.000 0.992 76 I CA -1.138 60.090 61.300 -0.120 0.000 1.154 76 I CB 2.099 40.051 38.000 -0.080 0.000 1.315 76 I HN 0.359 nan 8.210 nan 0.000 0.448 77 V N 7.514 127.357 119.914 -0.118 0.000 2.417 77 V HA 0.457 4.578 4.120 0.001 0.000 0.291 77 V C -0.017 176.037 176.094 -0.066 0.000 1.024 77 V CA -0.530 61.713 62.300 -0.095 0.000 0.861 77 V CB 1.675 33.434 31.823 -0.107 0.000 0.985 77 V HN 0.471 nan 8.190 nan 0.000 0.436 78 I N 4.254 124.794 120.570 -0.051 0.000 2.359 78 I HA 0.801 4.972 4.170 0.001 0.000 0.294 78 I C 0.842 176.938 176.117 -0.035 0.000 0.987 78 I CA 0.503 61.779 61.300 -0.040 0.000 1.225 78 I CB 1.480 39.459 38.000 -0.034 0.000 1.366 78 I HN 0.949 nan 8.210 nan 0.000 0.466 79 G N 5.154 113.936 108.800 -0.031 0.000 2.582 79 G HA2 -0.159 3.802 3.960 0.001 0.000 0.222 79 G HA3 -0.159 3.802 3.960 0.001 0.000 0.222 79 G C -0.181 174.704 174.900 -0.026 0.000 1.311 79 G CA -0.771 44.314 45.100 -0.026 0.000 0.915 79 G HN 0.704 nan 8.290 nan 0.000 0.528 80 R N 0.000 120.487 120.500 -0.022 0.000 2.786 80 R HA 0.000 4.341 4.340 0.001 0.000 0.208 80 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 80 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535