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 3ohc_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.286 177.300 -0.024 0.000 1.155 2 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 2 P CB 0.000 31.678 31.700 -0.037 0.000 0.726 3 I N 0.596 121.154 120.570 -0.020 0.000 2.404 3 I HA 0.547 4.717 4.170 0.000 0.000 0.293 3 I C 0.119 176.231 176.117 -0.009 0.000 0.992 3 I CA -0.417 60.876 61.300 -0.011 0.000 1.149 3 I CB 0.892 38.887 38.000 -0.008 0.000 1.315 3 I HN 0.457 nan 8.210 nan 0.000 0.446 4 T N 2.908 117.459 114.554 -0.005 0.000 2.868 4 T HA 0.326 4.676 4.350 0.000 0.000 0.292 4 T C 1.010 175.708 174.700 -0.003 0.000 1.028 4 T CA -0.526 61.572 62.100 -0.004 0.000 1.059 4 T CB 1.237 70.103 68.868 -0.003 0.000 0.991 4 T HN 0.715 nan 8.240 nan 0.000 0.531 5 K N 0.914 121.313 120.400 -0.003 0.000 2.097 5 K HA -0.117 4.203 4.320 0.000 0.000 0.205 5 K C 2.273 178.873 176.600 0.000 0.000 1.050 5 K CA 1.535 57.821 56.287 -0.002 0.000 0.938 5 K CB -0.107 32.391 32.500 -0.003 0.000 0.718 5 K HN 0.706 nan 8.250 nan 0.000 0.442 6 E N 1.279 121.479 120.200 -0.000 0.000 2.031 6 E HA -0.208 4.142 4.350 0.000 0.000 0.193 6 E C 2.089 178.691 176.600 0.003 0.000 0.994 6 E CA 1.057 57.457 56.400 0.001 0.000 0.800 6 E CB -0.010 29.689 29.700 -0.001 0.000 0.752 6 E HN 0.308 nan 8.360 nan 0.000 0.447 7 E N 0.994 121.196 120.200 0.004 0.000 2.209 7 E HA -0.251 4.100 4.350 0.000 0.000 0.196 7 E C 1.976 178.584 176.600 0.014 0.000 0.993 7 E CA 1.047 57.452 56.400 0.009 0.000 0.819 7 E CB 0.113 29.817 29.700 0.008 0.000 0.745 7 E HN 0.043 nan 8.360 nan 0.000 0.477 8 K N -0.171 120.236 120.400 0.011 0.000 2.021 8 K HA -0.143 4.177 4.320 0.000 0.000 0.205 8 K C 2.268 178.879 176.600 0.019 0.000 1.047 8 K CA 0.991 57.286 56.287 0.014 0.000 0.943 8 K CB 0.106 32.610 32.500 0.005 0.000 0.725 8 K HN -0.012 nan 8.250 nan 0.000 0.439 9 Q N 1.283 121.090 119.800 0.011 0.000 2.112 9 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 9 Q C 1.931 177.938 176.000 0.011 0.000 0.987 9 Q CA 1.647 57.455 55.803 0.008 0.000 0.858 9 Q CB -0.355 28.384 28.738 0.002 0.000 0.905 9 Q HN 0.198 nan 8.270 nan 0.000 0.420 10 K N 0.628 121.034 120.400 0.010 0.000 2.032 10 K HA -0.169 4.151 4.320 0.000 0.000 0.218 10 K C 1.946 178.558 176.600 0.021 0.000 1.054 10 K CA 2.031 58.321 56.287 0.005 0.000 0.941 10 K CB -0.766 31.738 32.500 0.006 0.000 0.720 10 K HN 0.063 nan 8.250 nan 0.000 0.449 11 V N 1.184 121.139 119.914 0.068 0.000 2.295 11 V HA -0.235 3.885 4.120 0.000 0.000 0.246 11 V C 2.361 178.579 176.094 0.206 0.000 1.049 11 V CA 2.132 64.537 62.300 0.176 0.000 1.024 11 V CB -0.485 31.445 31.823 0.178 0.000 0.648 11 V HN 0.350 nan 8.190 nan 0.000 0.447 12 I N -0.166 120.467 120.570 0.104 0.000 2.099 12 I HA -0.357 3.813 4.170 0.000 0.000 0.239 12 I C 2.696 178.837 176.117 0.040 0.000 1.066 12 I CA 1.916 63.258 61.300 0.070 0.000 1.324 12 I CB -0.752 37.261 38.000 0.022 0.000 1.037 12 I HN 0.350 nan 8.210 nan 0.000 0.401 13 Q N 0.615 120.418 119.800 0.004 0.000 2.002 13 Q HA -0.294 4.046 4.340 0.000 0.000 0.204 13 Q C 2.217 178.180 176.000 -0.062 0.000 0.988 13 Q CA 2.020 57.805 55.803 -0.031 0.000 0.843 13 Q CB -0.346 28.373 28.738 -0.032 0.000 0.908 13 Q HN 0.360 nan 8.270 nan 0.000 0.420 14 E N 0.144 120.284 120.200 -0.100 0.000 2.273 14 E HA -0.169 4.182 4.350 0.000 0.000 0.198 14 E C 0.946 177.287 176.600 -0.433 0.000 1.002 14 E CA 1.279 57.516 56.400 -0.273 0.000 0.828 14 E CB -0.046 29.441 29.700 -0.356 0.000 0.747 14 E HN 0.370 nan 8.360 nan 0.000 0.491 15 F N -0.746 119.175 119.950 -0.048 0.000 2.727 15 F HA 0.449 4.976 4.527 0.000 0.000 0.302 15 F C 1.013 176.766 175.800 -0.079 0.000 1.107 15 F CA 0.010 57.978 58.000 -0.052 0.000 1.277 15 F CB 0.044 39.018 39.000 -0.044 0.000 1.079 15 F HN -0.050 nan 8.300 nan 0.000 0.594 16 A N 0.993 123.828 122.820 0.025 0.000 2.587 16 A HA -0.018 4.302 4.320 0.000 0.000 0.233 16 A C 1.474 178.982 177.584 -0.127 0.000 1.049 16 A CA -0.021 51.943 52.037 -0.123 0.000 0.754 16 A CB 0.317 19.201 19.000 -0.195 0.000 0.977 16 A HN 0.262 nan 8.150 nan 0.000 0.509 17 R N 0.251 120.616 120.500 -0.224 0.000 2.275 17 R HA 0.129 4.469 4.340 0.000 0.000 0.199 17 R C -0.639 175.712 176.300 0.086 0.000 0.989 17 R CA 0.753 56.830 56.100 -0.040 0.000 1.016 17 R CB -0.597 29.753 30.300 0.084 0.000 0.918 17 R HN 0.823 nan 8.270 nan 0.000 0.473 18 F N -2.846 117.122 119.950 0.030 0.000 2.708 18 F HA 0.430 4.957 4.527 0.000 0.000 0.309 18 F C -3.051 172.759 175.800 0.018 0.000 1.120 18 F CA -3.450 54.562 58.000 0.020 0.000 0.978 18 F CB 0.184 39.196 39.000 0.020 0.000 1.283 18 F HN -0.277 nan 8.300 nan 0.000 0.439 19 P HA 0.238 nan 4.420 nan 0.000 0.262 19 P C 0.743 178.138 177.300 0.157 0.000 1.151 19 P CA 2.395 65.577 63.100 0.135 0.000 0.757 19 P CB 0.101 31.887 31.700 0.143 0.000 0.754 20 G N 3.466 112.288 108.800 0.038 0.000 2.514 20 G HA2 -0.251 3.709 3.960 0.000 0.000 0.265 20 G HA3 -0.251 3.709 3.960 0.000 0.000 0.265 20 G C -0.187 174.628 174.900 -0.143 0.000 1.150 20 G CA 0.560 45.672 45.100 0.020 0.000 0.959 20 G HN 0.833 nan 8.290 nan 0.000 0.556 21 D N -0.817 119.501 120.400 -0.137 0.000 2.897 21 D HA -0.065 4.575 4.640 0.000 0.000 0.250 21 D C 0.841 177.041 176.300 -0.166 0.000 1.086 21 D CA 2.382 56.168 54.000 -0.357 0.000 0.799 21 D CB -1.637 38.490 40.800 -1.121 0.000 1.043 21 D HN 1.776 nan 8.370 nan 0.000 0.427 22 T N -0.314 114.208 114.554 -0.053 0.000 3.624 22 T HA 0.582 4.932 4.350 0.000 0.000 0.231 22 T C 1.014 175.701 174.700 -0.021 0.000 0.865 22 T CA 0.517 62.599 62.100 -0.030 0.000 0.926 22 T CB 0.484 69.349 68.868 -0.005 0.000 1.189 22 T HN 0.738 nan 8.240 nan 0.000 0.640 23 G N 0.377 109.156 108.800 -0.035 0.000 2.539 23 G HA2 0.522 4.483 3.960 0.000 0.000 0.138 23 G HA3 0.522 4.483 3.960 0.000 0.000 0.138 23 G C -0.422 174.464 174.900 -0.022 0.000 1.148 23 G CA 0.296 45.385 45.100 -0.019 0.000 1.057 23 G HN 1.601 nan 8.290 nan 0.000 0.511 24 S N -2.800 112.902 115.700 0.003 0.000 3.661 24 S HA -0.094 4.376 4.470 0.000 0.000 0.772 24 S C 1.114 175.726 174.600 0.021 0.000 1.194 24 S CA 1.431 59.646 58.200 0.025 0.000 1.148 24 S CB -1.367 61.842 63.200 0.015 0.000 0.564 24 S HN 1.932 nan 8.310 nan 0.000 0.482 25 T N 2.729 117.319 114.554 0.059 0.000 2.622 25 T HA -0.125 4.226 4.350 0.000 0.000 0.266 25 T C 1.766 176.484 174.700 0.030 0.000 1.047 25 T CA 1.838 63.980 62.100 0.070 0.000 1.159 25 T CB -0.762 68.204 68.868 0.163 0.000 0.863 25 T HN 0.717 nan 8.240 nan 0.000 0.422 26 E N 0.852 121.073 120.200 0.035 0.000 2.055 26 E HA -0.151 4.199 4.350 0.000 0.000 0.209 26 E C 2.467 179.026 176.600 -0.068 0.000 1.036 26 E CA 1.174 57.577 56.400 0.004 0.000 0.849 26 E CB -1.132 28.598 29.700 0.050 0.000 0.767 26 E HN 0.341 nan 8.360 nan 0.000 0.461 27 V N 1.648 121.539 119.914 -0.037 0.000 2.261 27 V HA -0.287 3.833 4.120 0.000 0.000 0.246 27 V C 2.625 178.662 176.094 -0.095 0.000 1.047 27 V CA 2.072 64.339 62.300 -0.055 0.000 1.015 27 V CB -0.728 31.084 31.823 -0.019 0.000 0.642 27 V HN 0.265 nan 8.190 nan 0.000 0.446 28 Q N -0.365 119.398 119.800 -0.061 0.000 2.082 28 Q HA -0.261 4.079 4.340 0.000 0.000 0.211 28 Q C 2.299 178.249 176.000 -0.083 0.000 1.002 28 Q CA 2.650 58.418 55.803 -0.058 0.000 0.868 28 Q CB -0.574 28.141 28.738 -0.038 0.000 0.931 28 Q HN 0.583 nan 8.270 nan 0.000 0.414 29 V N 0.976 120.832 119.914 -0.096 0.000 2.219 29 V HA -0.352 3.768 4.120 0.000 0.000 0.248 29 V C 2.284 178.265 176.094 -0.188 0.000 1.053 29 V CA 2.081 64.310 62.300 -0.118 0.000 1.009 29 V CB -1.269 30.486 31.823 -0.112 0.000 0.636 29 V HN 0.502 nan 8.190 nan 0.000 0.445 30 A N -0.870 121.751 122.820 -0.331 0.000 2.076 30 A HA -0.184 4.137 4.320 0.000 0.000 0.220 30 A C 2.149 179.597 177.584 -0.226 0.000 1.160 30 A CA 1.956 53.715 52.037 -0.464 0.000 0.653 30 A CB -0.522 17.831 19.000 -1.079 0.000 0.801 30 A HN 0.447 nan 8.150 nan 0.000 0.455 31 L N -0.525 120.611 121.223 -0.145 0.000 2.023 31 L HA -0.053 4.288 4.340 0.000 0.000 0.205 31 L C 2.497 179.330 176.870 -0.062 0.000 1.073 31 L CA 1.379 56.175 54.840 -0.073 0.000 0.745 31 L CB -0.380 41.649 42.059 -0.051 0.000 0.900 31 L HN 0.401 nan 8.230 nan 0.000 0.435 32 L N -1.582 119.601 121.223 -0.067 0.000 2.017 32 L HA -0.230 4.111 4.340 0.000 0.000 0.208 32 L C 2.374 179.212 176.870 -0.055 0.000 1.073 32 L CA 1.745 56.553 54.840 -0.052 0.000 0.745 32 L CB -1.404 40.626 42.059 -0.048 0.000 0.894 32 L HN 0.257 nan 8.230 nan 0.000 0.432 33 T N 0.606 115.114 114.554 -0.078 0.000 2.760 33 T HA -0.226 4.124 4.350 0.000 0.000 0.269 33 T C 1.824 176.494 174.700 -0.049 0.000 1.047 33 T CA 1.496 63.551 62.100 -0.074 0.000 1.139 33 T CB -0.264 68.533 68.868 -0.118 0.000 0.855 33 T HN 0.098 nan 8.240 nan 0.000 0.471 34 L N 0.890 122.085 121.223 -0.047 0.000 1.961 34 L HA 0.035 4.375 4.340 0.000 0.000 0.209 34 L C 2.607 179.469 176.870 -0.013 0.000 1.075 34 L CA 1.662 56.491 54.840 -0.019 0.000 0.749 34 L CB -0.408 41.645 42.059 -0.010 0.000 0.890 34 L HN 0.039 nan 8.230 nan 0.000 0.433 35 R N -0.451 120.038 120.500 -0.018 0.000 2.113 35 R HA -0.223 4.117 4.340 0.000 0.000 0.244 35 R C 2.254 178.548 176.300 -0.010 0.000 1.142 35 R CA 2.091 58.182 56.100 -0.015 0.000 0.953 35 R CB -0.816 29.472 30.300 -0.020 0.000 0.860 35 R HN 0.402 nan 8.270 nan 0.000 0.438 36 I N 1.294 121.854 120.570 -0.017 0.000 2.069 36 I HA -0.379 3.791 4.170 0.000 0.000 0.237 36 I C 1.924 178.039 176.117 -0.004 0.000 1.053 36 I CA 1.837 63.127 61.300 -0.017 0.000 1.311 36 I CB -0.510 37.475 38.000 -0.026 0.000 1.030 36 I HN 0.326 nan 8.210 nan 0.000 0.398 37 N N -0.039 118.659 118.700 -0.002 0.000 2.069 37 N HA -0.202 4.538 4.740 0.000 0.000 0.191 37 N C 1.997 177.521 175.510 0.023 0.000 1.031 37 N CA 0.684 53.739 53.050 0.008 0.000 0.852 37 N CB -0.142 38.349 38.487 0.006 0.000 1.018 37 N HN 0.243 nan 8.380 nan 0.000 0.423 38 R N 1.534 122.047 120.500 0.021 0.000 2.171 38 R HA -0.175 4.165 4.340 0.000 0.000 0.232 38 R C 2.233 178.571 176.300 0.063 0.000 1.116 38 R CA 1.189 57.308 56.100 0.032 0.000 0.901 38 R CB -1.336 28.972 30.300 0.013 0.000 0.850 38 R HN 0.290 nan 8.270 nan 0.000 0.431 39 L N 1.054 122.311 121.223 0.056 0.000 2.021 39 L HA -0.246 4.094 4.340 0.000 0.000 0.215 39 L C 2.425 179.366 176.870 0.118 0.000 1.074 39 L CA 2.279 57.182 54.840 0.106 0.000 0.760 39 L CB -1.192 40.901 42.059 0.057 0.000 0.889 39 L HN 0.298 nan 8.230 nan 0.000 0.433 40 S N -0.198 115.535 115.700 0.054 0.000 2.414 40 S HA -0.327 4.143 4.470 0.000 0.000 0.238 40 S C 1.826 176.456 174.600 0.050 0.000 1.055 40 S CA 2.257 60.479 58.200 0.036 0.000 1.174 40 S CB -0.302 62.910 63.200 0.021 0.000 1.087 40 S HN 0.554 nan 8.310 nan 0.000 0.428 41 E N -0.342 119.895 120.200 0.061 0.000 2.130 41 E HA -0.170 4.180 4.350 0.000 0.000 0.196 41 E C 1.878 178.537 176.600 0.099 0.000 0.998 41 E CA 1.578 58.016 56.400 0.063 0.000 0.806 41 E CB -0.423 29.315 29.700 0.063 0.000 0.738 41 E HN 0.824 nan 8.360 nan 0.000 0.459 42 H N 0.079 119.186 119.070 0.061 0.000 2.290 42 H HA -0.101 4.455 4.556 0.000 0.000 0.298 42 H C 1.813 177.243 175.328 0.170 0.000 1.087 42 H CA 1.983 58.095 56.048 0.105 0.000 1.291 42 H CB -0.456 29.334 29.762 0.047 0.000 1.369 42 H HN 0.178 nan 8.280 nan 0.000 0.492 43 L N 0.037 121.072 121.223 -0.314 0.000 2.093 43 L HA -0.107 4.233 4.340 0.000 0.000 0.208 43 L C 2.690 179.489 176.870 -0.119 0.000 1.085 43 L CA 1.442 56.103 54.840 -0.298 0.000 0.755 43 L CB -0.455 41.552 42.059 -0.087 0.000 0.904 43 L HN 0.296 nan 8.230 nan 0.000 0.435 44 K N -0.215 120.157 120.400 -0.047 0.000 2.366 44 K HA -0.179 4.141 4.320 0.000 0.000 0.202 44 K C 1.593 178.160 176.600 -0.055 0.000 1.045 44 K CA 1.101 57.372 56.287 -0.027 0.000 0.934 44 K CB 0.165 32.665 32.500 -0.001 0.000 0.746 44 K HN 0.181 nan 8.250 nan 0.000 0.470 45 V N -0.915 118.951 119.914 -0.080 0.000 2.908 45 V HA -0.008 4.112 4.120 0.000 0.000 0.240 45 V C 0.041 175.956 176.094 -0.300 0.000 1.117 45 V CA 0.435 62.633 62.300 -0.171 0.000 1.133 45 V CB -0.055 31.657 31.823 -0.185 0.000 0.857 45 V HN 0.185 nan 8.190 nan 0.000 0.478 46 H N 1.483 120.444 119.070 -0.182 0.000 2.821 46 H HA 0.294 4.850 4.556 0.000 0.000 0.262 46 H C 1.089 176.289 175.328 -0.213 0.000 1.402 46 H CA -0.409 55.527 56.048 -0.187 0.000 1.293 46 H CB 0.455 30.085 29.762 -0.220 0.000 1.533 46 H HN 0.085 nan 8.280 nan 0.000 0.528 47 K N 1.749 122.090 120.400 -0.099 0.000 2.057 47 K HA -0.098 4.223 4.320 0.000 0.000 0.207 47 K C 1.346 177.782 176.600 -0.275 0.000 1.049 47 K CA 0.860 57.063 56.287 -0.139 0.000 0.931 47 K CB 0.153 32.598 32.500 -0.091 0.000 0.714 47 K HN 0.345 nan 8.250 nan 0.000 0.440 48 K N 1.344 121.633 120.400 -0.185 0.000 2.362 48 K HA -0.074 4.247 4.320 0.000 0.000 0.200 48 K C 0.318 176.757 176.600 -0.267 0.000 1.046 48 K CA 0.402 56.564 56.287 -0.209 0.000 0.952 48 K CB -0.362 32.120 32.500 -0.030 0.000 0.753 48 K HN 0.127 nan 8.250 nan 0.000 0.466 49 D N 0.983 121.272 120.400 -0.185 0.000 2.435 49 D HA -0.011 4.629 4.640 0.000 0.000 0.230 49 D C 0.763 177.037 176.300 -0.042 0.000 1.215 49 D CA 0.149 54.127 54.000 -0.037 0.000 0.947 49 D CB 0.176 40.989 40.800 0.022 0.000 1.048 49 D HN 0.083 nan 8.370 nan 0.000 0.512 50 H N 2.374 121.549 119.070 0.175 0.000 2.418 50 H HA -0.017 4.540 4.556 0.000 0.000 0.300 50 H C 1.147 176.533 175.328 0.097 0.000 1.041 50 H CA 0.740 56.832 56.048 0.072 0.000 1.364 50 H CB 0.219 29.937 29.762 -0.074 0.000 1.439 50 H HN 0.564 nan 8.280 nan 0.000 0.540 51 H N 0.561 119.742 119.070 0.186 0.000 2.353 51 H HA -0.091 4.465 4.556 0.000 0.000 0.298 51 H C 2.352 177.752 175.328 0.121 0.000 1.103 51 H CA 1.657 57.782 56.048 0.128 0.000 1.293 51 H CB -0.185 29.628 29.762 0.085 0.000 1.372 51 H HN 0.130 nan 8.280 nan 0.000 0.501 52 S N -0.292 115.569 115.700 0.269 0.000 2.399 52 S HA -0.207 4.263 4.470 0.000 0.000 0.231 52 S C 1.976 176.676 174.600 0.166 0.000 1.022 52 S CA 1.078 59.391 58.200 0.188 0.000 0.983 52 S CB -0.264 63.065 63.200 0.215 0.000 0.803 52 S HN 0.599 nan 8.310 nan 0.000 0.480 53 H N 2.078 121.211 119.070 0.106 0.000 2.353 53 H HA -0.016 4.540 4.556 0.000 0.000 0.300 53 H C 2.410 177.778 175.328 0.067 0.000 1.090 53 H CA 1.768 57.864 56.048 0.080 0.000 1.327 53 H CB -0.182 29.640 29.762 0.099 0.000 1.383 53 H HN 0.321 nan 8.280 nan 0.000 0.508 54 R N 0.080 120.707 120.500 0.213 0.000 2.113 54 R HA -0.149 4.191 4.340 0.000 0.000 0.244 54 R C 2.570 178.897 176.300 0.044 0.000 1.142 54 R CA 1.934 58.109 56.100 0.125 0.000 0.953 54 R CB -0.695 29.663 30.300 0.097 0.000 0.860 54 R HN 0.397 nan 8.270 nan 0.000 0.438 55 G N 1.240 110.063 108.800 0.039 0.000 2.453 55 G HA2 -0.298 3.662 3.960 0.000 0.000 0.215 55 G HA3 -0.298 3.662 3.960 0.000 0.000 0.215 55 G C 1.305 176.183 174.900 -0.037 0.000 1.201 55 G CA 0.770 45.875 45.100 0.008 0.000 0.784 55 G HN 0.364 nan 8.290 nan 0.000 0.545 56 L N 0.663 121.840 121.223 -0.076 0.000 2.064 56 L HA -0.141 4.199 4.340 0.000 0.000 0.216 56 L C 2.616 179.395 176.870 -0.152 0.000 1.077 56 L CA 1.662 56.419 54.840 -0.138 0.000 0.766 56 L CB -0.689 41.220 42.059 -0.251 0.000 0.890 56 L HN 0.249 nan 8.230 nan 0.000 0.435 57 L N -1.685 119.433 121.223 -0.175 0.000 2.046 57 L HA -0.264 4.077 4.340 0.000 0.000 0.208 57 L C 2.593 179.441 176.870 -0.037 0.000 1.077 57 L CA 2.034 56.821 54.840 -0.089 0.000 0.747 57 L CB -0.255 41.799 42.059 -0.009 0.000 0.896 57 L HN 0.411 nan 8.230 nan 0.000 0.432 58 M N -1.310 118.276 119.600 -0.024 0.000 2.077 58 M HA -0.255 4.225 4.480 0.000 0.000 0.261 58 M C 2.385 178.674 176.300 -0.018 0.000 1.070 58 M CA 1.825 57.118 55.300 -0.012 0.000 1.125 58 M CB -0.220 32.378 32.600 -0.004 0.000 1.339 58 M HN 0.202 nan 8.290 nan 0.000 0.409 59 M N -0.610 118.974 119.600 -0.026 0.000 2.088 59 M HA -0.260 4.220 4.480 0.000 0.000 0.256 59 M C 2.144 178.428 176.300 -0.026 0.000 1.071 59 M CA 1.624 56.908 55.300 -0.027 0.000 1.097 59 M CB -0.975 31.606 32.600 -0.032 0.000 1.315 59 M HN 0.133 nan 8.290 nan 0.000 0.406 60 V N 0.729 120.624 119.914 -0.032 0.000 2.278 60 V HA -0.284 3.837 4.120 0.000 0.000 0.251 60 V C 2.607 178.695 176.094 -0.011 0.000 1.062 60 V CA 2.338 64.623 62.300 -0.024 0.000 1.038 60 V CB -1.793 30.012 31.823 -0.030 0.000 0.646 60 V HN 0.698 nan 8.190 nan 0.000 0.447 61 G N -1.311 107.483 108.800 -0.009 0.000 2.545 61 G HA2 -0.409 3.551 3.960 0.000 0.000 0.217 61 G HA3 -0.409 3.551 3.960 0.000 0.000 0.217 61 G C 1.403 176.302 174.900 -0.002 0.000 1.218 61 G CA 1.309 46.407 45.100 -0.002 0.000 0.787 61 G HN 0.476 nan 8.290 nan 0.000 0.571 62 Q N 0.334 120.128 119.800 -0.009 0.000 2.028 62 Q HA -0.242 4.099 4.340 0.000 0.000 0.213 62 Q C 2.532 178.528 176.000 -0.006 0.000 1.017 62 Q CA 2.627 58.423 55.803 -0.012 0.000 0.875 62 Q CB -0.556 28.171 28.738 -0.019 0.000 0.962 62 Q HN 0.559 nan 8.270 nan 0.000 0.413 63 R N -0.368 120.128 120.500 -0.007 0.000 2.112 63 R HA -0.239 4.101 4.340 0.000 0.000 0.242 63 R C 2.449 178.765 176.300 0.026 0.000 1.137 63 R CA 2.079 58.179 56.100 0.001 0.000 0.944 63 R CB -0.401 29.893 30.300 -0.010 0.000 0.857 63 R HN 0.355 nan 8.270 nan 0.000 0.435 64 R N 0.177 120.693 120.500 0.026 0.000 2.094 64 R HA -0.239 4.102 4.340 0.000 0.000 0.239 64 R C 2.268 178.595 176.300 0.045 0.000 1.137 64 R CA 2.209 58.333 56.100 0.040 0.000 0.943 64 R CB -0.265 30.051 30.300 0.028 0.000 0.850 64 R HN 0.136 nan 8.270 nan 0.000 0.433 65 R N 0.101 120.619 120.500 0.029 0.000 2.115 65 R HA -0.168 4.173 4.340 0.000 0.000 0.239 65 R C 2.263 178.596 176.300 0.055 0.000 1.133 65 R CA 1.944 58.061 56.100 0.028 0.000 0.935 65 R CB -0.750 29.551 30.300 0.002 0.000 0.853 65 R HN 0.201 nan 8.270 nan 0.000 0.433 66 L N 0.174 121.425 121.223 0.047 0.000 1.976 66 L HA -0.130 4.210 4.340 0.000 0.000 0.209 66 L C 2.288 179.260 176.870 0.171 0.000 1.071 66 L CA 1.547 56.437 54.840 0.084 0.000 0.746 66 L CB -1.174 40.911 42.059 0.043 0.000 0.890 66 L HN 0.214 nan 8.230 nan 0.000 0.432 67 L N -0.747 120.558 121.223 0.138 0.000 1.997 67 L HA -0.315 4.025 4.340 0.000 0.000 0.216 67 L C 2.879 179.822 176.870 0.122 0.000 1.074 67 L CA 1.749 56.705 54.840 0.193 0.000 0.763 67 L CB -0.433 41.753 42.059 0.212 0.000 0.890 67 L HN 0.301 nan 8.230 nan 0.000 0.434 68 R N -1.096 119.445 120.500 0.069 0.000 2.083 68 R HA -0.276 4.064 4.340 0.000 0.000 0.237 68 R C 2.459 178.762 176.300 0.005 0.000 1.137 68 R CA 2.222 58.315 56.100 -0.011 0.000 0.951 68 R CB -0.661 29.646 30.300 0.013 0.000 0.851 68 R HN 0.352 nan 8.270 nan 0.000 0.434 69 Y N 1.315 121.596 120.300 -0.032 0.000 2.053 69 Y HA -0.327 4.223 4.550 0.000 0.000 0.277 69 Y C 2.096 177.985 175.900 -0.017 0.000 1.159 69 Y CA 2.101 60.189 58.100 -0.021 0.000 1.125 69 Y CB -0.738 37.721 38.460 -0.003 0.000 0.969 69 Y HN 0.202 nan 8.280 nan 0.000 0.492 70 L N 1.152 122.408 121.223 0.055 0.000 2.013 70 L HA -0.278 4.062 4.340 0.000 0.000 0.212 70 L C 2.500 179.312 176.870 -0.097 0.000 1.073 70 L CA 2.543 57.368 54.840 -0.025 0.000 0.753 70 L CB -1.399 40.769 42.059 0.181 0.000 0.890 70 L HN 0.579 nan 8.230 nan 0.000 0.432 71 Q N -0.638 119.065 119.800 -0.162 0.000 2.170 71 Q HA -0.270 4.070 4.340 0.000 0.000 0.203 71 Q C 2.413 178.250 176.000 -0.270 0.000 0.976 71 Q CA 1.810 57.365 55.803 -0.413 0.000 0.858 71 Q CB -0.072 28.081 28.738 -0.976 0.000 0.907 71 Q HN 0.634 nan 8.270 nan 0.000 0.433 72 R N -0.134 120.223 120.500 -0.238 0.000 2.057 72 R HA -0.117 4.223 4.340 0.000 0.000 0.229 72 R C 1.886 178.061 176.300 -0.208 0.000 1.136 72 R CA 1.259 57.239 56.100 -0.200 0.000 0.952 72 R CB -0.003 30.194 30.300 -0.171 0.000 0.848 72 R HN 0.158 nan 8.270 nan 0.000 0.430 73 E N 0.898 120.909 120.200 -0.316 0.000 1.997 73 E HA -0.176 4.174 4.350 0.000 0.000 0.201 73 E C -0.052 176.462 176.600 -0.144 0.000 1.011 73 E CA 1.410 57.647 56.400 -0.272 0.000 0.847 73 E CB -0.450 29.004 29.700 -0.409 0.000 0.787 73 E HN 0.339 nan 8.360 nan 0.000 0.472 74 D N 0.499 120.835 120.400 -0.107 0.000 2.462 74 D HA 0.124 4.764 4.640 0.000 0.000 0.245 74 D C -1.864 174.442 176.300 0.011 0.000 1.122 74 D CA -1.988 51.992 54.000 -0.034 0.000 0.864 74 D CB 1.569 42.367 40.800 -0.004 0.000 1.098 74 D HN -0.219 nan 8.370 nan 0.000 0.541 75 P HA -0.223 nan 4.420 nan 0.000 0.214 75 P C 1.201 178.570 177.300 0.116 0.000 1.163 75 P CA 1.004 64.137 63.100 0.054 0.000 0.889 75 P CB 0.378 32.088 31.700 0.017 0.000 0.790 76 E N 1.489 121.730 120.200 0.067 0.000 2.110 76 E HA -0.259 4.091 4.350 0.000 0.000 0.225 76 E C 2.082 178.727 176.600 0.075 0.000 1.063 76 E CA 2.431 58.867 56.400 0.061 0.000 0.906 76 E CB -0.828 28.896 29.700 0.040 0.000 0.795 76 E HN 0.268 nan 8.360 nan 0.000 0.479 77 R N -0.496 120.050 120.500 0.078 0.000 2.313 77 R HA -0.054 4.286 4.340 0.000 0.000 0.199 77 R C 2.097 178.457 176.300 0.099 0.000 0.958 77 R CA 0.843 56.987 56.100 0.074 0.000 1.047 77 R CB -0.526 29.815 30.300 0.068 0.000 0.955 77 R HN 0.395 nan 8.270 nan 0.000 0.481 78 Y N 2.356 122.659 120.300 0.006 0.000 2.153 78 Y HA -0.002 4.549 4.550 0.001 0.000 0.289 78 Y C 2.210 178.116 175.900 0.010 0.000 1.119 78 Y CA 1.212 59.315 58.100 0.005 0.000 1.116 78 Y CB -0.044 38.412 38.460 -0.006 0.000 1.004 78 Y HN -0.137 nan 8.280 nan 0.000 0.501 79 R N 0.498 121.007 120.500 0.015 0.000 2.134 79 R HA -0.294 4.046 4.340 0.000 0.000 0.248 79 R C 2.455 178.688 176.300 -0.111 0.000 1.143 79 R CA 1.792 57.848 56.100 -0.073 0.000 0.957 79 R CB -1.034 29.289 30.300 0.038 0.000 0.867 79 R HN 0.517 nan 8.270 nan 0.000 0.441 80 A N 1.134 123.929 122.820 -0.042 0.000 1.902 80 A HA -0.162 4.158 4.320 0.000 0.000 0.217 80 A C 2.097 179.664 177.584 -0.027 0.000 1.181 80 A CA 1.242 53.269 52.037 -0.017 0.000 0.623 80 A CB -0.454 18.558 19.000 0.019 0.000 0.818 80 A HN 0.256 nan 8.150 nan 0.000 0.443 81 L N -0.233 120.954 121.223 -0.061 0.000 1.993 81 L HA -0.033 4.307 4.340 0.000 0.000 0.206 81 L C 2.158 178.951 176.870 -0.129 0.000 1.074 81 L CA 1.869 56.673 54.840 -0.060 0.000 0.746 81 L CB -0.645 41.371 42.059 -0.073 0.000 0.896 81 L HN 0.421 nan 8.230 nan 0.000 0.435 82 I N 0.050 120.451 120.570 -0.282 0.000 2.248 82 I HA -0.323 3.847 4.170 0.000 0.000 0.248 82 I C 2.390 178.410 176.117 -0.162 0.000 1.107 82 I CA 2.158 63.284 61.300 -0.290 0.000 1.373 82 I CB -0.491 37.173 38.000 -0.559 0.000 1.055 82 I HN 0.695 nan 8.210 nan 0.000 0.418 83 E N 1.003 121.120 120.200 -0.138 0.000 2.047 83 E HA -0.262 4.088 4.350 0.000 0.000 0.191 83 E C 2.179 178.767 176.600 -0.020 0.000 0.987 83 E CA 1.215 57.576 56.400 -0.066 0.000 0.799 83 E CB -0.040 29.630 29.700 -0.050 0.000 0.752 83 E HN 0.506 nan 8.360 nan 0.000 0.449 84 K N 0.275 120.680 120.400 0.009 0.000 2.002 84 K HA -0.098 4.222 4.320 0.000 0.000 0.209 84 K C 2.284 178.933 176.600 0.081 0.000 1.048 84 K CA 1.277 57.609 56.287 0.074 0.000 0.930 84 K CB -0.170 32.435 32.500 0.175 0.000 0.714 84 K HN 0.227 nan 8.250 nan 0.000 0.438 85 L N 0.374 121.619 121.223 0.037 0.000 2.551 85 L HA 0.006 4.346 4.340 0.000 0.000 0.228 85 L C 0.622 177.484 176.870 -0.012 0.000 1.153 85 L CA 0.249 55.089 54.840 -0.001 0.000 0.851 85 L CB -0.481 41.520 42.059 -0.097 0.000 0.959 85 L HN 0.429 nan 8.230 nan 0.000 0.451 86 G N 1.588 110.378 108.800 -0.018 0.000 2.363 86 G HA2 -0.271 3.689 3.960 0.000 0.000 0.286 86 G HA3 -0.271 3.689 3.960 0.000 0.000 0.286 86 G C -0.167 174.718 174.900 -0.026 0.000 0.975 86 G CA 0.095 45.184 45.100 -0.018 0.000 1.309 86 G HN 0.273 nan 8.290 nan 0.000 0.491 87 I N -0.144 120.399 120.570 -0.045 0.000 3.023 87 I HA 0.611 4.781 4.170 0.000 0.000 0.312 87 I C 0.910 177.013 176.117 -0.023 0.000 1.056 87 I CA -1.369 59.908 61.300 -0.039 0.000 1.033 87 I CB 1.662 39.626 38.000 -0.061 0.000 1.233 87 I HN 0.471 nan 8.210 nan 0.000 0.462 88 R N 1.670 122.169 120.500 -0.001 0.000 1.884 88 R HA -0.116 4.224 4.340 0.000 0.000 0.377 88 R C -0.587 175.723 176.300 0.017 0.000 1.211 88 R CA 0.388 56.501 56.100 0.021 0.000 1.026 88 R CB -1.357 28.972 30.300 0.048 0.000 3.052 88 R HN 0.972 nan 8.270 nan 0.000 0.489 89 G N 0.000 108.811 108.800 0.018 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.110 45.100 0.016 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925