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 1hnw_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 0.000 177.280 177.300 -0.034 0.000 1.155 2 P CA 0.000 63.074 63.100 -0.044 0.000 0.800 2 P CB 0.000 31.676 31.700 -0.039 0.000 0.726 3 I N 0.779 121.329 120.570 -0.033 0.000 2.390 3 I HA 0.384 4.554 4.170 0.000 0.000 0.283 3 I C 0.443 176.547 176.117 -0.022 0.000 1.016 3 I CA -0.716 60.568 61.300 -0.027 0.000 1.151 3 I CB 1.418 39.399 38.000 -0.032 0.000 1.293 3 I HN 0.384 nan 8.210 nan 0.000 0.458 4 T N 1.548 116.093 114.554 -0.016 0.000 2.906 4 T HA 0.094 4.444 4.350 0.000 0.000 0.320 4 T C 1.037 175.731 174.700 -0.011 0.000 1.088 4 T CA -0.352 61.740 62.100 -0.012 0.000 1.120 4 T CB 1.043 69.906 68.868 -0.008 0.000 1.000 4 T HN 0.607 nan 8.240 nan 0.000 0.550 5 K N 1.080 121.474 120.400 -0.010 0.000 2.152 5 K HA -0.151 4.169 4.320 0.000 0.000 0.206 5 K C 2.294 178.891 176.600 -0.005 0.000 1.048 5 K CA 1.551 57.833 56.287 -0.008 0.000 0.933 5 K CB -0.070 32.426 32.500 -0.006 0.000 0.721 5 K HN 0.651 nan 8.250 nan 0.000 0.447 6 E N 1.450 121.648 120.200 -0.003 0.000 2.005 6 E HA -0.206 4.144 4.350 0.000 0.000 0.198 6 E C 1.931 178.532 176.600 0.002 0.000 1.010 6 E CA 1.046 57.446 56.400 0.001 0.000 0.825 6 E CB -0.454 29.247 29.700 0.001 0.000 0.769 6 E HN 0.244 nan 8.360 nan 0.000 0.456 7 E N 1.103 121.303 120.200 -0.001 0.000 2.169 7 E HA -0.216 4.134 4.350 0.000 0.000 0.202 7 E C 1.954 178.552 176.600 -0.002 0.000 1.016 7 E CA 1.085 57.484 56.400 -0.000 0.000 0.817 7 E CB -0.140 29.556 29.700 -0.006 0.000 0.736 7 E HN 0.241 nan 8.360 nan 0.000 0.462 8 K N 0.449 120.844 120.400 -0.008 0.000 1.968 8 K HA -0.126 4.194 4.320 0.000 0.000 0.215 8 K C 2.255 178.853 176.600 -0.004 0.000 1.040 8 K CA 1.206 57.485 56.287 -0.014 0.000 0.959 8 K CB -0.111 32.378 32.500 -0.018 0.000 0.740 8 K HN 0.021 nan 8.250 nan 0.000 0.443 9 Q N 0.592 120.391 119.800 -0.001 0.000 2.197 9 Q HA -0.273 4.067 4.340 0.000 0.000 0.211 9 Q C 1.955 177.967 176.000 0.019 0.000 0.993 9 Q CA 1.944 57.751 55.803 0.006 0.000 0.883 9 Q CB -0.208 28.533 28.738 0.005 0.000 0.916 9 Q HN 0.149 nan 8.270 nan 0.000 0.418 10 K N 0.799 121.212 120.400 0.021 0.000 2.113 10 K HA -0.160 4.160 4.320 0.000 0.000 0.208 10 K C 1.640 178.278 176.600 0.063 0.000 1.047 10 K CA 1.609 57.916 56.287 0.033 0.000 0.928 10 K CB -0.407 32.109 32.500 0.027 0.000 0.716 10 K HN 0.087 nan 8.250 nan 0.000 0.446 11 V N 0.842 120.794 119.914 0.062 0.000 2.407 11 V HA -0.117 4.003 4.120 0.000 0.000 0.245 11 V C 2.329 178.502 176.094 0.132 0.000 1.041 11 V CA 1.641 64.007 62.300 0.109 0.000 1.040 11 V CB -0.371 31.459 31.823 0.011 0.000 0.671 11 V HN 0.264 nan 8.190 nan 0.000 0.455 12 I N 0.004 120.604 120.570 0.051 0.000 2.151 12 I HA -0.367 3.803 4.170 0.000 0.000 0.243 12 I C 2.715 178.869 176.117 0.061 0.000 1.080 12 I CA 1.889 63.211 61.300 0.037 0.000 1.339 12 I CB -0.508 37.493 38.000 0.002 0.000 1.039 12 I HN 0.374 nan 8.210 nan 0.000 0.409 13 Q N 0.285 120.114 119.800 0.049 0.000 2.050 13 Q HA -0.276 4.064 4.340 0.000 0.000 0.202 13 Q C 2.155 178.183 176.000 0.046 0.000 0.980 13 Q CA 1.751 57.573 55.803 0.032 0.000 0.840 13 Q CB -0.233 28.519 28.738 0.023 0.000 0.898 13 Q HN 0.332 nan 8.270 nan 0.000 0.424 14 E N 0.197 120.449 120.200 0.088 0.000 2.187 14 E HA -0.203 4.147 4.350 0.000 0.000 0.199 14 E C 0.968 177.526 176.600 -0.069 0.000 1.004 14 E CA 1.527 57.958 56.400 0.052 0.000 0.813 14 E CB -0.051 29.746 29.700 0.162 0.000 0.736 14 E HN 0.337 nan 8.360 nan 0.000 0.468 15 F N -0.510 119.414 119.950 -0.043 0.000 2.680 15 F HA 0.485 5.012 4.527 0.000 0.000 0.290 15 F C 1.076 176.831 175.800 -0.076 0.000 1.114 15 F CA 0.234 58.205 58.000 -0.049 0.000 1.333 15 F CB -0.631 38.343 39.000 -0.044 0.000 1.091 15 F HN -0.014 nan 8.300 nan 0.000 0.606 16 A N 1.339 124.199 122.820 0.066 0.000 2.624 16 A HA -0.086 4.234 4.320 0.000 0.000 0.231 16 A C 1.542 179.035 177.584 -0.150 0.000 1.034 16 A CA 0.036 52.016 52.037 -0.096 0.000 0.754 16 A CB 0.245 19.163 19.000 -0.136 0.000 0.953 16 A HN 0.299 nan 8.150 nan 0.000 0.509 17 R N 0.499 120.818 120.500 -0.300 0.000 2.189 17 R HA 0.069 4.409 4.340 0.000 0.000 0.218 17 R C -0.337 175.934 176.300 -0.048 0.000 1.074 17 R CA 1.127 57.118 56.100 -0.182 0.000 0.991 17 R CB -0.677 29.539 30.300 -0.140 0.000 0.883 17 R HN 0.875 nan 8.270 nan 0.000 0.457 18 F N -3.140 116.826 119.950 0.027 0.000 2.769 18 F HA 0.422 4.949 4.527 -0.000 0.000 0.313 18 F C -3.125 172.686 175.800 0.020 0.000 1.146 18 F CA -3.575 54.436 58.000 0.019 0.000 0.934 18 F CB 0.213 39.224 39.000 0.017 0.000 1.283 18 F HN -0.313 nan 8.300 nan 0.000 0.443 19 P HA 0.323 nan 4.420 nan 0.000 0.260 19 P C 0.733 178.205 177.300 0.286 0.000 1.185 19 P CA 2.119 65.333 63.100 0.189 0.000 0.763 19 P CB 0.449 32.235 31.700 0.143 0.000 0.776 20 G N 2.828 111.712 108.800 0.141 0.000 2.238 20 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 20 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 20 G C 0.178 175.116 174.900 0.062 0.000 0.996 20 G CA -0.126 45.067 45.100 0.156 0.000 0.632 20 G HN 0.638 nan 8.290 nan 0.000 0.503 21 D N 1.951 122.212 120.400 -0.232 0.000 2.356 21 D HA 0.400 5.040 4.640 0.000 0.000 0.272 21 D C 1.813 177.994 176.300 -0.200 0.000 1.337 21 D CA 1.112 54.818 54.000 -0.491 0.000 0.970 21 D CB 0.561 40.740 40.800 -1.034 0.000 1.092 21 D HN 0.438 nan 8.370 nan 0.000 0.516 22 T N -0.070 114.430 114.554 -0.089 0.000 3.039 22 T HA 0.184 4.534 4.350 0.000 0.000 0.250 22 T C 1.316 175.986 174.700 -0.049 0.000 1.052 22 T CA 0.270 62.340 62.100 -0.051 0.000 1.125 22 T CB 0.307 69.166 68.868 -0.016 0.000 0.908 22 T HN 0.283 nan 8.240 nan 0.000 0.473 23 G N 1.124 109.897 108.800 -0.044 0.000 4.637 23 G HA2 0.496 4.456 3.960 0.000 0.000 0.294 23 G HA3 0.496 4.456 3.960 0.000 0.000 0.294 23 G C -0.218 174.668 174.900 -0.025 0.000 1.215 23 G CA -0.432 44.649 45.100 -0.032 0.000 0.943 23 G HN 0.379 nan 8.290 nan 0.000 0.572 24 S N -0.471 115.203 115.700 -0.043 0.000 2.600 24 S HA 0.224 4.694 4.470 0.000 0.000 0.265 24 S C 1.819 176.432 174.600 0.021 0.000 1.325 24 S CA -0.182 58.014 58.200 -0.008 0.000 1.002 24 S CB 1.224 64.399 63.200 -0.042 0.000 0.921 24 S HN 0.279 nan 8.310 nan 0.000 0.554 25 T N 2.046 116.643 114.554 0.072 0.000 2.803 25 T HA -0.121 4.229 4.350 0.000 0.000 0.269 25 T C 1.514 176.257 174.700 0.072 0.000 1.052 25 T CA 1.533 63.690 62.100 0.095 0.000 1.136 25 T CB -0.259 68.730 68.868 0.201 0.000 0.864 25 T HN 0.528 nan 8.240 nan 0.000 0.467 26 E N 0.589 120.835 120.200 0.078 0.000 2.015 26 E HA -0.046 4.304 4.350 0.000 0.000 0.191 26 E C 2.425 179.039 176.600 0.023 0.000 0.991 26 E CA 0.695 57.153 56.400 0.096 0.000 0.802 26 E CB -0.640 29.160 29.700 0.166 0.000 0.759 26 E HN 0.211 nan 8.360 nan 0.000 0.447 27 V N 1.215 121.139 119.914 0.018 0.000 2.278 27 V HA -0.374 3.746 4.120 0.000 0.000 0.251 27 V C 2.312 178.337 176.094 -0.115 0.000 1.062 27 V CA 2.193 64.467 62.300 -0.044 0.000 1.038 27 V CB -0.713 31.088 31.823 -0.036 0.000 0.646 27 V HN 0.284 nan 8.190 nan 0.000 0.447 28 Q N -0.523 119.234 119.800 -0.071 0.000 2.002 28 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 28 Q C 2.386 178.327 176.000 -0.100 0.000 0.988 28 Q CA 2.080 57.839 55.803 -0.073 0.000 0.843 28 Q CB -0.412 28.302 28.738 -0.040 0.000 0.908 28 Q HN 0.539 nan 8.270 nan 0.000 0.420 29 V N 0.978 120.843 119.914 -0.081 0.000 2.568 29 V HA -0.314 3.806 4.120 0.000 0.000 0.253 29 V C 2.087 178.061 176.094 -0.201 0.000 1.072 29 V CA 1.678 63.924 62.300 -0.090 0.000 1.084 29 V CB -0.972 30.834 31.823 -0.028 0.000 0.676 29 V HN 0.409 nan 8.190 nan 0.000 0.469 30 A N -0.041 122.568 122.820 -0.352 0.000 1.825 30 A HA -0.138 4.182 4.320 0.000 0.000 0.214 30 A C 2.038 179.393 177.584 -0.381 0.000 1.206 30 A CA 1.705 53.348 52.037 -0.656 0.000 0.609 30 A CB -0.731 17.542 19.000 -1.213 0.000 0.851 30 A HN 0.376 nan 8.150 nan 0.000 0.445 31 L N -0.006 121.053 121.223 -0.274 0.000 2.089 31 L HA -0.238 4.102 4.340 0.000 0.000 0.213 31 L C 2.532 179.325 176.870 -0.127 0.000 1.079 31 L CA 1.506 56.246 54.840 -0.166 0.000 0.758 31 L CB -0.888 41.101 42.059 -0.117 0.000 0.891 31 L HN 0.393 nan 8.230 nan 0.000 0.433 32 L N -1.528 119.624 121.223 -0.119 0.000 1.994 32 L HA -0.234 4.106 4.340 0.000 0.000 0.208 32 L C 2.398 179.216 176.870 -0.086 0.000 1.071 32 L CA 1.852 56.640 54.840 -0.086 0.000 0.745 32 L CB -1.136 40.881 42.059 -0.070 0.000 0.892 32 L HN 0.282 nan 8.230 nan 0.000 0.431 33 T N 0.584 115.074 114.554 -0.106 0.000 2.778 33 T HA -0.260 4.090 4.350 0.000 0.000 0.269 33 T C 1.834 176.487 174.700 -0.079 0.000 1.050 33 T CA 1.414 63.461 62.100 -0.090 0.000 1.137 33 T CB -0.309 68.492 68.868 -0.112 0.000 0.860 33 T HN 0.242 nan 8.240 nan 0.000 0.468 34 L N 0.563 121.728 121.223 -0.096 0.000 1.961 34 L HA -0.118 4.222 4.340 0.000 0.000 0.209 34 L C 2.854 179.691 176.870 -0.056 0.000 1.075 34 L CA 1.496 56.293 54.840 -0.072 0.000 0.749 34 L CB -0.219 41.792 42.059 -0.080 0.000 0.890 34 L HN 0.108 nan 8.230 nan 0.000 0.433 35 R N -0.077 120.386 120.500 -0.060 0.000 2.096 35 R HA -0.228 4.112 4.340 0.000 0.000 0.240 35 R C 2.210 178.482 176.300 -0.047 0.000 1.139 35 R CA 2.060 58.128 56.100 -0.053 0.000 0.952 35 R CB -0.672 29.595 30.300 -0.055 0.000 0.854 35 R HN 0.442 nan 8.270 nan 0.000 0.436 36 I N 1.147 121.687 120.570 -0.049 0.000 2.118 36 I HA -0.358 3.812 4.170 0.000 0.000 0.241 36 I C 1.869 177.966 176.117 -0.032 0.000 1.070 36 I CA 1.720 62.994 61.300 -0.044 0.000 1.327 36 I CB -0.444 37.529 38.000 -0.045 0.000 1.034 36 I HN 0.322 nan 8.210 nan 0.000 0.405 37 N N -0.018 118.664 118.700 -0.030 0.000 2.120 37 N HA -0.170 4.570 4.740 0.000 0.000 0.188 37 N C 1.953 177.458 175.510 -0.009 0.000 1.024 37 N CA 0.717 53.757 53.050 -0.017 0.000 0.852 37 N CB -0.016 38.461 38.487 -0.017 0.000 1.003 37 N HN 0.230 nan 8.380 nan 0.000 0.424 38 R N 1.296 121.786 120.500 -0.016 0.000 2.083 38 R HA -0.109 4.231 4.340 0.000 0.000 0.237 38 R C 2.300 178.604 176.300 0.007 0.000 1.137 38 R CA 0.827 56.921 56.100 -0.010 0.000 0.951 38 R CB -1.216 29.067 30.300 -0.028 0.000 0.851 38 R HN 0.356 nan 8.270 nan 0.000 0.434 39 L N 0.777 121.998 121.223 -0.004 0.000 2.027 39 L HA -0.150 4.190 4.340 0.000 0.000 0.206 39 L C 2.156 179.058 176.870 0.054 0.000 1.074 39 L CA 1.411 56.265 54.840 0.024 0.000 0.745 39 L CB -0.275 41.776 42.059 -0.013 0.000 0.898 39 L HN 0.121 nan 8.230 nan 0.000 0.433 40 S N -0.296 115.412 115.700 0.013 0.000 2.402 40 S HA -0.262 4.208 4.470 0.000 0.000 0.233 40 S C 1.659 176.276 174.600 0.028 0.000 1.030 40 S CA 1.651 59.857 58.200 0.011 0.000 1.003 40 S CB -0.278 62.921 63.200 -0.003 0.000 0.813 40 S HN 0.444 nan 8.310 nan 0.000 0.477 41 E N 1.316 121.536 120.200 0.033 0.000 2.006 41 E HA -0.176 4.174 4.350 0.000 0.000 0.192 41 E C 1.853 178.481 176.600 0.046 0.000 0.993 41 E CA 1.726 58.147 56.400 0.035 0.000 0.808 41 E CB -0.629 29.089 29.700 0.031 0.000 0.764 41 E HN 0.668 nan 8.360 nan 0.000 0.449 42 H N -0.003 119.039 119.070 -0.047 0.000 2.394 42 H HA -0.115 4.441 4.556 0.000 0.000 0.297 42 H C 1.749 177.046 175.328 -0.052 0.000 1.113 42 H CA 2.161 58.147 56.048 -0.103 0.000 1.277 42 H CB -0.313 29.361 29.762 -0.147 0.000 1.370 42 H HN 0.224 nan 8.280 nan 0.000 0.506 43 L N -0.022 121.140 121.223 -0.101 0.000 2.478 43 L HA -0.027 4.313 4.340 0.000 0.000 0.223 43 L C 2.302 179.155 176.870 -0.028 0.000 1.140 43 L CA 0.522 55.303 54.840 -0.098 0.000 0.842 43 L CB -0.225 41.865 42.059 0.051 0.000 0.953 43 L HN 0.274 nan 8.230 nan 0.000 0.452 44 K N -0.125 120.270 120.400 -0.009 0.000 2.209 44 K HA -0.040 4.280 4.320 0.000 0.000 0.204 44 K C 0.597 177.205 176.600 0.013 0.000 1.048 44 K CA 0.733 57.028 56.287 0.013 0.000 0.940 44 K CB 0.161 32.672 32.500 0.018 0.000 0.729 44 K HN 0.145 nan 8.250 nan 0.000 0.451 45 V N -0.280 119.647 119.914 0.022 0.000 3.177 45 V HA 0.143 4.263 4.120 0.000 0.000 0.319 45 V C -0.260 175.900 176.094 0.111 0.000 1.125 45 V CA -0.858 61.495 62.300 0.088 0.000 1.029 45 V CB 1.262 33.226 31.823 0.236 0.000 1.119 45 V HN 0.385 nan 8.190 nan 0.000 0.452 46 H N -0.685 118.274 119.070 -0.184 0.000 2.713 46 H HA -0.157 4.399 4.556 0.000 0.000 0.311 46 H C 1.032 176.252 175.328 -0.180 0.000 1.175 46 H CA 0.784 56.703 56.048 -0.216 0.000 1.143 46 H CB -1.706 27.813 29.762 -0.404 0.000 1.434 46 H HN 0.704 nan 8.280 nan 0.000 0.418 47 K N 0.332 120.706 120.400 -0.043 0.000 2.442 47 K HA -0.071 4.250 4.320 0.000 0.000 0.198 47 K C 1.452 177.996 176.600 -0.094 0.000 1.044 47 K CA 0.947 57.223 56.287 -0.019 0.000 0.948 47 K CB 0.111 32.611 32.500 0.000 0.000 0.762 47 K HN 0.422 nan 8.250 nan 0.000 0.472 48 K N 0.788 121.083 120.400 -0.175 0.000 2.404 48 K HA -0.031 4.289 4.320 0.000 0.000 0.194 48 K C 0.222 176.553 176.600 -0.448 0.000 1.023 48 K CA 0.124 56.180 56.287 -0.386 0.000 1.094 48 K CB 0.330 32.699 32.500 -0.217 0.000 0.841 48 K HN -0.003 nan 8.250 nan 0.000 0.523 49 D N 1.120 121.415 120.400 -0.174 0.000 2.713 49 D HA -0.026 4.614 4.640 0.000 0.000 0.229 49 D C 0.889 177.247 176.300 0.096 0.000 1.136 49 D CA 0.049 54.052 54.000 0.004 0.000 1.010 49 D CB 0.017 40.917 40.800 0.166 0.000 1.084 49 D HN 0.148 nan 8.370 nan 0.000 0.495 50 H N 0.727 119.907 119.070 0.184 0.000 2.319 50 H HA -0.131 4.425 4.556 0.000 0.000 0.299 50 H C 1.272 176.724 175.328 0.207 0.000 1.092 50 H CA 1.283 57.429 56.048 0.165 0.000 1.302 50 H CB -0.401 29.417 29.762 0.094 0.000 1.373 50 H HN 0.512 nan 8.280 nan 0.000 0.497 51 H N 0.226 119.420 119.070 0.206 0.000 2.431 51 H HA -0.097 4.459 4.556 0.000 0.000 0.297 51 H C 2.350 177.756 175.328 0.130 0.000 1.115 51 H CA 1.629 57.761 56.048 0.140 0.000 1.277 51 H CB 0.013 29.832 29.762 0.095 0.000 1.372 51 H HN 0.161 nan 8.280 nan 0.000 0.516 52 S N -1.231 114.628 115.700 0.265 0.000 2.425 52 S HA -0.123 4.347 4.470 0.000 0.000 0.225 52 S C 2.001 176.703 174.600 0.169 0.000 1.024 52 S CA 0.399 58.708 58.200 0.182 0.000 0.951 52 S CB -0.084 63.232 63.200 0.193 0.000 0.796 52 S HN 0.605 nan 8.310 nan 0.000 0.498 53 H N 2.314 121.463 119.070 0.131 0.000 2.387 53 H HA -0.027 4.529 4.556 0.000 0.000 0.299 53 H C 2.324 177.687 175.328 0.059 0.000 1.099 53 H CA 1.751 57.861 56.048 0.102 0.000 1.315 53 H CB -0.158 29.682 29.762 0.131 0.000 1.380 53 H HN 0.309 nan 8.280 nan 0.000 0.513 54 R N 0.180 120.821 120.500 0.235 0.000 2.080 54 R HA -0.121 4.219 4.340 0.000 0.000 0.236 54 R C 2.639 178.962 176.300 0.039 0.000 1.137 54 R CA 1.656 57.837 56.100 0.134 0.000 0.943 54 R CB -0.782 29.555 30.300 0.060 0.000 0.846 54 R HN 0.393 nan 8.270 nan 0.000 0.431 55 G N 1.772 110.590 108.800 0.029 0.000 2.574 55 G HA2 -0.355 3.605 3.960 0.000 0.000 0.220 55 G HA3 -0.355 3.605 3.960 0.000 0.000 0.220 55 G C 1.357 176.234 174.900 -0.039 0.000 1.173 55 G CA 1.152 46.251 45.100 -0.002 0.000 0.772 55 G HN 0.391 nan 8.290 nan 0.000 0.585 56 L N -0.086 121.087 121.223 -0.083 0.000 1.989 56 L HA -0.012 4.328 4.340 0.000 0.000 0.211 56 L C 2.564 179.357 176.870 -0.128 0.000 1.071 56 L CA 1.663 56.422 54.840 -0.135 0.000 0.749 56 L CB -0.634 41.278 42.059 -0.245 0.000 0.890 56 L HN 0.153 nan 8.230 nan 0.000 0.431 57 L N -0.822 120.313 121.223 -0.147 0.000 2.197 57 L HA -0.252 4.088 4.340 0.000 0.000 0.215 57 L C 2.324 179.181 176.870 -0.022 0.000 1.095 57 L CA 2.066 56.873 54.840 -0.055 0.000 0.764 57 L CB -0.539 41.545 42.059 0.041 0.000 0.897 57 L HN 0.412 nan 8.230 nan 0.000 0.436 58 M N -2.881 116.705 119.600 -0.023 0.000 2.357 58 M HA -0.099 4.381 4.480 0.000 0.000 0.266 58 M C 2.159 178.446 176.300 -0.022 0.000 1.095 58 M CA 1.074 56.365 55.300 -0.015 0.000 1.156 58 M CB -0.217 32.377 32.600 -0.011 0.000 1.365 58 M HN 0.151 nan 8.290 nan 0.000 0.447 59 M N -0.220 119.361 119.600 -0.033 0.000 2.159 59 M HA -0.162 4.318 4.480 0.000 0.000 0.263 59 M C 2.188 178.470 176.300 -0.030 0.000 1.063 59 M CA 1.209 56.489 55.300 -0.034 0.000 1.110 59 M CB -0.592 31.982 32.600 -0.043 0.000 1.374 59 M HN 0.105 nan 8.290 nan 0.000 0.411 60 V N 0.583 120.478 119.914 -0.032 0.000 2.237 60 V HA -0.206 3.914 4.120 0.000 0.000 0.245 60 V C 2.655 178.745 176.094 -0.008 0.000 1.046 60 V CA 2.337 64.624 62.300 -0.021 0.000 1.007 60 V CB -1.640 30.170 31.823 -0.022 0.000 0.638 60 V HN 0.616 nan 8.190 nan 0.000 0.445 61 G N -0.851 107.945 108.800 -0.006 0.000 2.599 61 G HA2 -0.446 3.514 3.960 0.000 0.000 0.219 61 G HA3 -0.446 3.514 3.960 0.000 0.000 0.219 61 G C 1.489 176.390 174.900 0.002 0.000 1.193 61 G CA 1.473 46.574 45.100 0.002 0.000 0.778 61 G HN 0.495 nan 8.290 nan 0.000 0.589 62 Q N 0.362 120.159 119.800 -0.006 0.000 2.133 62 Q HA -0.143 4.197 4.340 0.000 0.000 0.208 62 Q C 2.472 178.471 176.000 -0.000 0.000 0.991 62 Q CA 2.242 58.041 55.803 -0.008 0.000 0.867 62 Q CB -0.382 28.346 28.738 -0.017 0.000 0.911 62 Q HN 0.619 nan 8.270 nan 0.000 0.417 63 R N -0.303 120.196 120.500 -0.001 0.000 2.064 63 R HA -0.113 4.227 4.340 0.000 0.000 0.228 63 R C 2.373 178.694 176.300 0.034 0.000 1.144 63 R CA 1.664 57.769 56.100 0.008 0.000 0.932 63 R CB -0.310 29.988 30.300 -0.004 0.000 0.833 63 R HN 0.398 nan 8.270 nan 0.000 0.429 64 R N -0.059 120.461 120.500 0.033 0.000 2.170 64 R HA -0.170 4.170 4.340 0.000 0.000 0.242 64 R C 2.209 178.541 176.300 0.054 0.000 1.145 64 R CA 1.676 57.806 56.100 0.051 0.000 0.984 64 R CB -0.470 29.854 30.300 0.040 0.000 0.869 64 R HN 0.208 nan 8.270 nan 0.000 0.455 65 R N 0.824 121.349 120.500 0.041 0.000 2.093 65 R HA 0.102 4.442 4.340 0.000 0.000 0.224 65 R C 2.320 178.663 176.300 0.071 0.000 1.101 65 R CA 0.854 56.980 56.100 0.043 0.000 0.979 65 R CB -0.120 30.193 30.300 0.022 0.000 0.877 65 R HN 0.220 nan 8.270 nan 0.000 0.441 66 L N 0.380 121.645 121.223 0.069 0.000 2.046 66 L HA -0.186 4.154 4.340 0.000 0.000 0.208 66 L C 2.140 179.116 176.870 0.177 0.000 1.077 66 L CA 1.175 56.078 54.840 0.106 0.000 0.747 66 L CB -0.260 41.839 42.059 0.066 0.000 0.896 66 L HN 0.276 nan 8.230 nan 0.000 0.432 67 L N -0.784 120.528 121.223 0.148 0.000 2.046 67 L HA -0.231 4.109 4.340 0.000 0.000 0.208 67 L C 2.781 179.707 176.870 0.093 0.000 1.077 67 L CA 1.101 56.059 54.840 0.197 0.000 0.747 67 L CB -0.627 41.587 42.059 0.258 0.000 0.896 67 L HN 0.292 nan 8.230 nan 0.000 0.432 68 R N -0.147 120.390 120.500 0.061 0.000 2.096 68 R HA -0.289 4.051 4.340 0.000 0.000 0.240 68 R C 2.519 178.806 176.300 -0.021 0.000 1.139 68 R CA 2.350 58.441 56.100 -0.015 0.000 0.952 68 R CB -0.646 29.667 30.300 0.023 0.000 0.854 68 R HN 0.323 nan 8.270 nan 0.000 0.436 69 Y N 0.983 121.260 120.300 -0.038 0.000 2.128 69 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 69 Y C 2.096 177.976 175.900 -0.034 0.000 1.154 69 Y CA 1.625 59.707 58.100 -0.030 0.000 1.149 69 Y CB -0.412 38.043 38.460 -0.007 0.000 0.976 69 Y HN 0.112 nan 8.280 nan 0.000 0.505 70 L N 0.877 122.029 121.223 -0.118 0.000 1.994 70 L HA -0.264 4.076 4.340 0.000 0.000 0.208 70 L C 2.338 179.055 176.870 -0.255 0.000 1.071 70 L CA 2.395 57.133 54.840 -0.169 0.000 0.745 70 L CB -1.350 40.785 42.059 0.127 0.000 0.892 70 L HN 0.481 nan 8.230 nan 0.000 0.431 71 Q N -0.277 119.297 119.800 -0.375 0.000 2.029 71 Q HA -0.328 4.012 4.340 0.000 0.000 0.209 71 Q C 2.330 178.123 176.000 -0.345 0.000 0.999 71 Q CA 2.761 58.198 55.803 -0.610 0.000 0.857 71 Q CB -0.210 27.973 28.738 -0.925 0.000 0.926 71 Q HN 0.439 nan 8.270 nan 0.000 0.415 72 R N -0.135 120.184 120.500 -0.303 0.000 2.096 72 R HA -0.209 4.131 4.340 0.000 0.000 0.240 72 R C 1.806 177.960 176.300 -0.242 0.000 1.139 72 R CA 1.853 57.815 56.100 -0.231 0.000 0.952 72 R CB -0.032 30.158 30.300 -0.182 0.000 0.854 72 R HN 0.243 nan 8.270 nan 0.000 0.436 73 E N 0.646 120.623 120.200 -0.372 0.000 2.013 73 E HA -0.072 4.278 4.350 0.000 0.000 0.196 73 E C 0.030 176.525 176.600 -0.175 0.000 0.964 73 E CA 0.810 57.024 56.400 -0.309 0.000 0.854 73 E CB -0.468 28.936 29.700 -0.493 0.000 0.816 73 E HN 0.292 nan 8.360 nan 0.000 0.489 74 D N 1.517 121.828 120.400 -0.148 0.000 2.485 74 D HA 0.087 4.727 4.640 0.000 0.000 0.221 74 D C -1.757 174.534 176.300 -0.015 0.000 1.112 74 D CA -1.978 51.989 54.000 -0.055 0.000 0.911 74 D CB 1.168 41.960 40.800 -0.013 0.000 1.019 74 D HN -0.103 nan 8.370 nan 0.000 0.516 75 P HA -0.171 nan 4.420 nan 0.000 0.219 75 P C 1.073 178.445 177.300 0.121 0.000 1.146 75 P CA 0.764 63.883 63.100 0.030 0.000 0.808 75 P CB 0.793 32.488 31.700 -0.008 0.000 0.779 76 E N 1.357 121.599 120.200 0.070 0.000 2.001 76 E HA -0.160 4.190 4.350 0.000 0.000 0.195 76 E C 2.309 178.958 176.600 0.081 0.000 1.002 76 E CA 1.430 57.869 56.400 0.065 0.000 0.819 76 E CB -0.878 28.844 29.700 0.037 0.000 0.769 76 E HN 0.026 nan 8.360 nan 0.000 0.454 77 R N -0.850 119.695 120.500 0.075 0.000 2.154 77 R HA -0.233 4.107 4.340 0.000 0.000 0.248 77 R C 2.384 178.749 176.300 0.108 0.000 1.155 77 R CA 1.602 57.748 56.100 0.078 0.000 0.979 77 R CB -0.703 29.644 30.300 0.078 0.000 0.869 77 R HN 0.325 nan 8.270 nan 0.000 0.452 78 Y N 1.651 121.955 120.300 0.005 0.000 2.062 78 Y HA -0.272 4.278 4.550 0.000 0.000 0.272 78 Y C 2.319 178.229 175.900 0.017 0.000 1.117 78 Y CA 1.680 59.785 58.100 0.009 0.000 1.095 78 Y CB -0.377 38.079 38.460 -0.008 0.000 0.985 78 Y HN -0.164 nan 8.280 nan 0.000 0.479 79 R N 0.429 120.900 120.500 -0.048 0.000 2.119 79 R HA -0.244 4.096 4.340 0.000 0.000 0.246 79 R C 2.517 178.745 176.300 -0.120 0.000 1.146 79 R CA 1.611 57.629 56.100 -0.138 0.000 0.962 79 R CB -0.982 29.324 30.300 0.010 0.000 0.863 79 R HN 0.508 nan 8.270 nan 0.000 0.442 80 A N 1.215 124.008 122.820 -0.046 0.000 1.873 80 A HA -0.199 4.121 4.320 0.000 0.000 0.218 80 A C 2.172 179.732 177.584 -0.040 0.000 1.193 80 A CA 1.462 53.480 52.037 -0.032 0.000 0.629 80 A CB -0.703 18.296 19.000 -0.001 0.000 0.826 80 A HN 0.333 nan 8.150 nan 0.000 0.447 81 L N -0.449 120.754 121.223 -0.033 0.000 1.988 81 L HA -0.154 4.186 4.340 0.000 0.000 0.207 81 L C 2.507 179.359 176.870 -0.031 0.000 1.071 81 L CA 1.603 56.454 54.840 0.017 0.000 0.744 81 L CB -0.373 41.716 42.059 0.050 0.000 0.893 81 L HN 0.473 nan 8.230 nan 0.000 0.433 82 I N -0.180 120.280 120.570 -0.184 0.000 2.064 82 I HA -0.419 3.751 4.170 0.000 0.000 0.234 82 I C 2.642 178.705 176.117 -0.090 0.000 1.019 82 I CA 1.928 63.115 61.300 -0.189 0.000 1.301 82 I CB -0.780 37.005 38.000 -0.359 0.000 1.017 82 I HN 0.470 nan 8.210 nan 0.000 0.392 83 E N 1.553 121.693 120.200 -0.099 0.000 2.113 83 E HA -0.343 4.007 4.350 0.000 0.000 0.210 83 E C 2.022 178.610 176.600 -0.020 0.000 1.040 83 E CA 2.308 58.676 56.400 -0.054 0.000 0.847 83 E CB -0.189 29.480 29.700 -0.052 0.000 0.755 83 E HN 0.419 nan 8.360 nan 0.000 0.459 84 K N 0.147 120.543 120.400 -0.007 0.000 1.968 84 K HA -0.139 4.181 4.320 0.000 0.000 0.222 84 K C 2.602 179.260 176.600 0.098 0.000 1.043 84 K CA 1.529 57.830 56.287 0.024 0.000 0.991 84 K CB -0.507 31.996 32.500 0.006 0.000 0.744 84 K HN 0.153 nan 8.250 nan 0.000 0.445 85 L N -0.257 121.085 121.223 0.199 0.000 2.151 85 L HA -0.252 4.088 4.340 0.000 0.000 0.219 85 L C 1.233 178.145 176.870 0.070 0.000 1.083 85 L CA 1.663 56.606 54.840 0.172 0.000 0.782 85 L CB -0.676 41.427 42.059 0.073 0.000 0.891 85 L HN 0.929 nan 8.230 nan 0.000 0.439 86 G N -0.458 108.361 108.800 0.031 0.000 2.215 86 G HA2 -0.221 3.739 3.960 0.000 0.000 0.198 86 G HA3 -0.221 3.739 3.960 0.000 0.000 0.198 86 G C -0.021 174.875 174.900 -0.005 0.000 1.047 86 G CA -0.163 44.942 45.100 0.009 0.000 0.747 86 G HN 0.244 nan 8.290 nan 0.000 0.495 87 I N -0.214 120.345 120.570 -0.019 0.000 2.834 87 I HA 0.607 4.777 4.170 0.000 0.000 0.305 87 I C 1.498 177.601 176.117 -0.024 0.000 1.008 87 I CA -0.751 60.535 61.300 -0.023 0.000 1.273 87 I CB 1.022 39.004 38.000 -0.029 0.000 1.432 87 I HN 0.400 nan 8.210 nan 0.000 0.557 88 R N 1.973 122.468 120.500 -0.008 0.000 4.138 88 R HA -0.126 4.214 4.340 0.000 0.000 0.211 88 R C 0.356 176.658 176.300 0.004 0.000 0.241 88 R CA 0.692 56.793 56.100 0.003 0.000 0.792 88 R CB -2.051 28.247 30.300 -0.004 0.000 1.063 88 R HN 1.216 nan 8.270 nan 0.000 0.528 89 G N 0.000 108.803 108.800 0.004 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 45.103 45.100 0.005 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925