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 4q21_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQHKLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 T N 2.879 117.408 114.554 -0.041 0.000 2.867 2 T HA 0.445 4.795 4.350 0.000 0.000 0.282 2 T C -0.750 173.853 174.700 -0.161 0.000 1.000 2 T CA -0.589 61.425 62.100 -0.143 0.000 1.042 2 T CB 1.732 70.476 68.868 -0.207 0.000 0.973 2 T HN 0.569 nan 8.240 nan 0.000 0.465 3 E N 1.341 121.384 120.200 -0.262 0.000 2.183 3 E HA 0.395 4.746 4.350 0.000 0.000 0.271 3 E C -1.506 174.923 176.600 -0.285 0.000 0.919 3 E CA -0.642 55.661 56.400 -0.161 0.000 0.781 3 E CB 1.180 30.829 29.700 -0.084 0.000 1.140 3 E HN 0.598 nan 8.360 nan 0.000 0.402 4 Y N 1.762 122.061 120.300 -0.002 0.000 2.346 4 Y HA 0.255 4.805 4.550 0.000 0.000 0.332 4 Y C -0.009 175.897 175.900 0.011 0.000 0.985 4 Y CA -0.800 57.303 58.100 0.004 0.000 1.112 4 Y CB 1.680 40.146 38.460 0.011 0.000 1.170 4 Y HN 0.227 nan 8.280 nan 0.000 0.447 5 K N 5.441 125.916 120.400 0.124 0.000 2.263 5 K HA 0.485 4.805 4.320 0.000 0.000 0.282 5 K C -1.194 175.435 176.600 0.048 0.000 1.089 5 K CA -0.178 56.158 56.287 0.082 0.000 0.907 5 K CB 0.239 32.727 32.500 -0.019 0.000 1.148 5 K HN 0.652 nan 8.250 nan 0.000 0.470 6 L N 3.429 124.695 121.223 0.071 0.000 2.344 6 L HA 0.573 4.913 4.340 0.000 0.000 0.272 6 L C -0.387 176.413 176.870 -0.116 0.000 1.035 6 L CA -1.392 53.417 54.840 -0.052 0.000 0.807 6 L CB 1.632 43.727 42.059 0.060 0.000 1.237 6 L HN 0.183 nan 8.230 nan 0.000 0.442 7 V N 2.153 121.862 119.914 -0.341 0.000 2.487 7 V HA 0.321 4.441 4.120 0.000 0.000 0.298 7 V C -0.070 175.955 176.094 -0.115 0.000 1.028 7 V CA -0.675 61.480 62.300 -0.242 0.000 0.860 7 V CB 2.107 33.748 31.823 -0.304 0.000 0.991 7 V HN 0.462 nan 8.190 nan 0.000 0.427 8 V N 5.972 125.849 119.914 -0.062 0.000 2.320 8 V HA 0.418 4.538 4.120 0.000 0.000 0.265 8 V C 0.202 176.259 176.094 -0.061 0.000 1.048 8 V CA -0.339 61.922 62.300 -0.064 0.000 0.865 8 V CB 1.133 32.929 31.823 -0.045 0.000 1.043 8 V HN 0.753 nan 8.190 nan 0.000 0.474 9 V N 2.422 122.293 119.914 -0.072 0.000 2.975 9 V HA 1.154 5.275 4.120 0.000 0.000 0.318 9 V C 0.236 176.100 176.094 -0.382 0.000 1.077 9 V CA -0.005 62.178 62.300 -0.195 0.000 1.000 9 V CB 1.571 33.302 31.823 -0.153 0.000 1.066 9 V HN 1.268 nan 8.190 nan 0.000 0.452 10 G N 0.234 108.560 108.800 -0.790 0.000 2.345 10 G HA2 0.602 4.562 3.960 0.000 0.000 0.310 10 G HA3 0.602 4.562 3.960 0.000 0.000 0.310 10 G C -0.384 174.256 174.900 -0.434 0.000 1.476 10 G CA -0.206 44.455 45.100 -0.733 0.000 0.978 10 G HN 1.955 nan 8.290 nan 0.000 0.656 11 A N -0.424 122.389 122.820 -0.012 0.000 2.536 11 A HA 0.612 4.932 4.320 0.000 0.000 0.234 11 A C 1.406 179.052 177.584 0.104 0.000 1.076 11 A CA 1.178 53.338 52.037 0.205 0.000 0.769 11 A CB -0.007 19.139 19.000 0.243 0.000 1.020 11 A HN 2.354 nan 8.150 nan 0.000 0.508 12 G N -1.189 107.683 108.800 0.120 0.000 2.544 12 G HA2 0.528 4.488 3.960 0.000 0.000 0.242 12 G HA3 0.528 4.488 3.960 0.000 0.000 0.242 12 G C 1.210 176.159 174.900 0.082 0.000 1.247 12 G CA 0.278 45.429 45.100 0.086 0.000 0.840 12 G HN 2.307 nan 8.290 nan 0.000 0.578 13 G N -0.795 108.048 108.800 0.070 0.000 2.241 13 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 13 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 13 G C 1.494 176.436 174.900 0.071 0.000 0.998 13 G CA 1.077 46.220 45.100 0.072 0.000 0.621 13 G HN 1.927 nan 8.290 nan 0.000 0.519 14 V N -1.838 118.115 119.914 0.065 0.000 2.515 14 V HA 0.484 4.604 4.120 0.000 0.000 0.250 14 V C 1.999 178.107 176.094 0.024 0.000 1.058 14 V CA 2.456 64.788 62.300 0.053 0.000 1.064 14 V CB -0.233 31.622 31.823 0.053 0.000 0.675 14 V HN 2.284 nan 8.190 nan 0.000 0.461 15 G N -0.654 108.156 108.800 0.018 0.000 2.507 15 G HA2 -0.132 3.828 3.960 0.000 0.000 0.205 15 G HA3 -0.132 3.828 3.960 0.000 0.000 0.205 15 G C 0.597 175.485 174.900 -0.021 0.000 0.996 15 G CA 0.170 45.278 45.100 0.012 0.000 0.776 15 G HN 0.438 nan 8.290 nan 0.000 0.532 16 K N 0.947 121.329 120.400 -0.031 0.000 2.001 16 K HA -0.120 4.201 4.320 0.000 0.000 0.214 16 K C 2.554 179.099 176.600 -0.092 0.000 1.050 16 K CA 1.959 58.216 56.287 -0.049 0.000 0.934 16 K CB -0.340 32.137 32.500 -0.037 0.000 0.718 16 K HN 0.281 nan 8.250 nan 0.000 0.443 17 S N 1.037 116.665 115.700 -0.120 0.000 2.356 17 S HA -0.146 4.325 4.470 0.000 0.000 0.223 17 S C 2.251 176.633 174.600 -0.363 0.000 1.032 17 S CA 1.216 59.214 58.200 -0.337 0.000 1.005 17 S CB -0.352 62.641 63.200 -0.345 0.000 0.867 17 S HN 0.462 nan 8.310 nan 0.000 0.449 18 A N 1.713 124.419 122.820 -0.190 0.000 1.877 18 A HA -0.020 4.300 4.320 0.000 0.000 0.216 18 A C 2.162 179.696 177.584 -0.083 0.000 1.186 18 A CA 1.199 53.158 52.037 -0.129 0.000 0.620 18 A CB -0.910 18.111 19.000 0.034 0.000 0.822 18 A HN 0.417 nan 8.150 nan 0.000 0.443 19 L N -0.623 120.581 121.223 -0.033 0.000 1.971 19 L HA -0.246 4.094 4.340 0.000 0.000 0.215 19 L C 2.880 179.750 176.870 0.001 0.000 1.072 19 L CA 2.161 57.017 54.840 0.027 0.000 0.758 19 L CB -0.914 41.183 42.059 0.063 0.000 0.889 19 L HN 0.412 nan 8.230 nan 0.000 0.433 20 T N -0.152 114.362 114.554 -0.067 0.000 2.788 20 T HA -0.140 4.210 4.350 0.000 0.000 0.268 20 T C 1.865 176.291 174.700 -0.457 0.000 1.044 20 T CA 1.054 63.024 62.100 -0.217 0.000 1.139 20 T CB -0.089 68.625 68.868 -0.256 0.000 0.867 20 T HN 0.094 nan 8.240 nan 0.000 0.454 21 I N 1.356 121.625 120.570 -0.501 0.000 2.394 21 I HA -0.072 4.098 4.170 0.000 0.000 0.251 21 I C 2.568 178.405 176.117 -0.466 0.000 1.136 21 I CA 1.033 61.996 61.300 -0.562 0.000 1.425 21 I CB -1.214 36.461 38.000 -0.542 0.000 1.079 21 I HN 0.238 nan 8.210 nan 0.000 0.425 22 Q N 0.189 119.801 119.800 -0.313 0.000 2.050 22 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 22 Q C 2.393 178.253 176.000 -0.234 0.000 0.980 22 Q CA 1.405 57.077 55.803 -0.218 0.000 0.840 22 Q CB -0.574 28.103 28.738 -0.101 0.000 0.898 22 Q HN 0.435 nan 8.270 nan 0.000 0.424 23 L N 0.451 121.501 121.223 -0.289 0.000 1.994 23 L HA -0.185 4.155 4.340 0.000 0.000 0.208 23 L C 2.119 178.818 176.870 -0.286 0.000 1.071 23 L CA 1.335 55.967 54.840 -0.346 0.000 0.745 23 L CB -0.526 41.124 42.059 -0.681 0.000 0.892 23 L HN 0.105 nan 8.230 nan 0.000 0.431 24 I N -0.297 120.078 120.570 -0.326 0.000 2.099 24 I HA -0.279 3.891 4.170 0.000 0.000 0.239 24 I C 2.120 178.123 176.117 -0.189 0.000 1.066 24 I CA 1.757 62.910 61.300 -0.245 0.000 1.324 24 I CB -1.226 36.589 38.000 -0.307 0.000 1.037 24 I HN 0.528 nan 8.210 nan 0.000 0.401 25 Q N -0.931 118.703 119.800 -0.277 0.000 2.164 25 Q HA 0.203 4.543 4.340 0.000 0.000 0.226 25 Q C -0.499 175.399 176.000 -0.171 0.000 0.813 25 Q CA -0.060 55.613 55.803 -0.217 0.000 0.978 25 Q CB 0.475 29.036 28.738 -0.295 0.000 1.149 25 Q HN 0.484 nan 8.270 nan 0.000 0.489 26 N N 1.203 119.781 118.700 -0.202 0.000 2.758 26 N HA -0.200 4.540 4.740 0.000 0.000 0.248 26 N C -1.261 174.260 175.510 0.018 0.000 1.076 26 N CA 0.797 53.799 53.050 -0.080 0.000 0.696 26 N CB -1.475 37.005 38.487 -0.012 0.000 0.979 26 N HN 0.537 nan 8.380 nan 0.000 0.550 27 H N -2.762 116.300 119.070 -0.014 0.000 2.954 27 H HA 0.474 5.030 4.556 0.000 0.000 0.361 27 H C -1.203 174.162 175.328 0.061 0.000 1.122 27 H CA -1.159 54.903 56.048 0.023 0.000 1.217 27 H CB 0.490 30.257 29.762 0.008 0.000 1.776 27 H HN 0.080 nan 8.280 nan 0.000 0.533 28 F N 4.662 124.637 119.950 0.042 0.000 2.471 28 F HA 0.395 4.922 4.527 0.000 0.000 0.365 28 F C -0.447 175.379 175.800 0.045 0.000 1.095 28 F CA -0.845 57.153 58.000 -0.003 0.000 1.174 28 F CB 0.470 39.468 39.000 -0.003 0.000 1.105 28 F HN 0.582 nan 8.300 nan 0.000 0.535 29 V N 5.400 125.035 119.914 -0.464 0.000 2.347 29 V HA 0.418 4.538 4.120 0.000 0.000 0.280 29 V C -0.425 175.189 176.094 -0.800 0.000 1.021 29 V CA -0.764 61.245 62.300 -0.484 0.000 0.847 29 V CB 0.856 32.602 31.823 -0.129 0.000 0.990 29 V HN 0.753 nan 8.190 nan 0.000 0.444 30 D N 2.992 122.903 120.400 -0.815 0.000 2.332 30 D HA 0.374 5.014 4.640 0.000 0.000 0.252 30 D C 0.108 176.302 176.300 -0.178 0.000 1.050 30 D CA -0.240 53.485 54.000 -0.458 0.000 0.970 30 D CB 1.876 42.517 40.800 -0.266 0.000 1.141 30 D HN 0.753 nan 8.370 nan 0.000 0.485 31 E N -2.109 118.049 120.200 -0.069 0.000 4.129 31 E HA -0.256 4.094 4.350 0.000 0.000 0.354 31 E C -0.746 175.870 176.600 0.027 0.000 0.673 31 E CA 0.410 56.798 56.400 -0.019 0.000 1.347 31 E CB -1.762 27.924 29.700 -0.024 0.000 1.722 31 E HN 0.576 nan 8.360 nan 0.000 0.410 32 Y N 2.493 122.740 120.300 -0.088 0.000 2.402 32 Y HA 0.124 4.674 4.550 0.000 0.000 0.333 32 Y C 0.556 176.440 175.900 -0.027 0.000 1.076 32 Y CA -0.377 57.691 58.100 -0.053 0.000 1.299 32 Y CB 0.642 39.063 38.460 -0.065 0.000 1.197 32 Y HN -0.112 nan 8.280 nan 0.000 0.517 33 D N 8.686 128.884 120.400 -0.338 0.000 2.570 33 D HA -0.060 4.580 4.640 0.000 0.000 0.243 33 D C -1.706 174.527 176.300 -0.112 0.000 1.171 33 D CA -1.054 52.798 54.000 -0.245 0.000 0.879 33 D CB 1.283 41.890 40.800 -0.321 0.000 1.143 33 D HN 0.420 nan 8.370 nan 0.000 0.511 34 P HA -0.088 nan 4.420 nan 0.000 0.225 34 P C 0.937 178.259 177.300 0.037 0.000 1.148 34 P CA 1.175 64.300 63.100 0.042 0.000 0.779 34 P CB 0.101 31.822 31.700 0.035 0.000 0.780 35 T N -5.060 109.492 114.554 -0.004 0.000 3.054 35 T HA 0.223 4.574 4.350 0.000 0.000 0.255 35 T C 0.700 175.400 174.700 -0.000 0.000 1.035 35 T CA -0.164 61.939 62.100 0.005 0.000 0.941 35 T CB -0.475 68.391 68.868 -0.003 0.000 1.026 35 T HN -0.054 nan 8.240 nan 0.000 0.533 36 I N 2.698 123.252 120.570 -0.027 0.000 2.347 36 I HA 0.210 4.380 4.170 0.000 0.000 0.294 36 I C 0.318 176.497 176.117 0.103 0.000 1.090 36 I CA -0.252 61.035 61.300 -0.020 0.000 1.314 36 I CB 0.603 38.484 38.000 -0.199 0.000 1.423 36 I HN 0.266 nan 8.210 nan 0.000 0.503 37 E N 6.021 126.255 120.200 0.057 0.000 2.130 37 E HA 0.225 4.575 4.350 0.000 0.000 0.284 37 E C -1.147 175.466 176.600 0.022 0.000 1.018 37 E CA -0.333 56.096 56.400 0.050 0.000 0.817 37 E CB 0.816 30.520 29.700 0.006 0.000 1.078 37 E HN 0.429 nan 8.360 nan 0.000 0.396 38 D N 1.761 122.185 120.400 0.040 0.000 2.609 38 D HA 0.241 4.882 4.640 0.000 0.000 0.239 38 D C -1.462 174.718 176.300 -0.201 0.000 1.229 38 D CA -0.422 53.517 54.000 -0.102 0.000 0.808 38 D CB 1.914 42.644 40.800 -0.117 0.000 1.448 38 D HN 0.353 nan 8.370 nan 0.000 0.433 39 S N 0.645 116.130 115.700 -0.358 0.000 2.549 39 S HA 0.800 5.270 4.470 0.000 0.000 0.297 39 S C -1.051 173.249 174.600 -0.500 0.000 1.115 39 S CA -0.538 57.490 58.200 -0.287 0.000 1.059 39 S CB 1.156 64.242 63.200 -0.189 0.000 1.046 39 S HN 0.376 nan 8.310 nan 0.000 0.506 40 Y N -0.067 120.218 120.300 -0.024 0.000 2.545 40 Y HA 0.608 5.158 4.550 0.000 0.000 0.348 40 Y C 0.453 176.350 175.900 -0.006 0.000 1.002 40 Y CA -1.053 57.035 58.100 -0.020 0.000 1.039 40 Y CB 1.960 40.384 38.460 -0.059 0.000 1.271 40 Y HN 0.608 nan 8.280 nan 0.000 0.467 41 R N 1.396 121.979 120.500 0.138 0.000 2.664 41 R HA 0.690 5.030 4.340 0.000 0.000 0.286 41 R C -1.258 175.073 176.300 0.052 0.000 0.967 41 R CA -1.231 54.918 56.100 0.081 0.000 0.933 41 R CB 1.884 32.216 30.300 0.053 0.000 1.146 41 R HN 0.553 nan 8.270 nan 0.000 0.468 42 K N 1.395 121.809 120.400 0.024 0.000 2.589 42 K HA 0.084 4.404 4.320 0.000 0.000 0.253 42 K C -1.681 174.915 176.600 -0.008 0.000 0.974 42 K CA -0.471 55.811 56.287 -0.009 0.000 0.835 42 K CB 1.782 34.247 32.500 -0.058 0.000 1.272 42 K HN 0.477 nan 8.250 nan 0.000 0.444 43 Q N 3.571 123.367 119.800 -0.007 0.000 2.279 43 Q HA 0.557 4.897 4.340 0.000 0.000 0.256 43 Q C -1.441 174.544 176.000 -0.025 0.000 0.937 43 Q CA -0.556 55.242 55.803 -0.008 0.000 0.933 43 Q CB 1.444 30.180 28.738 -0.003 0.000 1.189 43 Q HN 0.522 nan 8.270 nan 0.000 0.417 44 V N 4.058 123.944 119.914 -0.047 0.000 3.048 44 V HA 0.452 4.572 4.120 0.000 0.000 0.303 44 V C -1.436 174.588 176.094 -0.117 0.000 1.214 44 V CA -0.709 61.538 62.300 -0.088 0.000 0.984 44 V CB 2.649 34.387 31.823 -0.141 0.000 1.054 44 V HN 0.576 nan 8.190 nan 0.000 0.430 45 V N 6.828 126.674 119.914 -0.112 0.000 2.407 45 V HA 0.582 4.702 4.120 0.000 0.000 0.278 45 V C -0.170 175.815 176.094 -0.182 0.000 1.037 45 V CA -0.256 61.983 62.300 -0.102 0.000 0.900 45 V CB 1.278 33.073 31.823 -0.046 0.000 0.983 45 V HN 0.644 nan 8.190 nan 0.000 0.459 46 I N 3.774 124.229 120.570 -0.192 0.000 2.478 46 I HA 0.430 4.600 4.170 0.000 0.000 0.287 46 I C -0.343 175.718 176.117 -0.094 0.000 1.042 46 I CA -0.548 60.617 61.300 -0.225 0.000 1.067 46 I CB 1.900 39.690 38.000 -0.350 0.000 1.233 46 I HN 0.627 nan 8.210 nan 0.000 0.431 47 D N 4.960 125.335 120.400 -0.042 0.000 2.751 47 D HA -0.200 4.440 4.640 0.000 0.000 0.233 47 D C 1.087 177.383 176.300 -0.005 0.000 1.149 47 D CA 1.535 55.529 54.000 -0.009 0.000 0.682 47 D CB -1.187 39.612 40.800 -0.001 0.000 1.068 47 D HN 1.174 nan 8.370 nan 0.000 0.429 48 G N 0.023 108.817 108.800 -0.010 0.000 2.162 48 G HA2 -0.360 3.600 3.960 0.000 0.000 0.260 48 G HA3 -0.360 3.600 3.960 0.000 0.000 0.260 48 G C 0.034 174.933 174.900 -0.001 0.000 0.976 48 G CA 0.631 45.729 45.100 -0.003 0.000 0.655 48 G HN 0.640 nan 8.290 nan 0.000 0.533 49 E N 0.706 120.903 120.200 -0.005 0.000 2.175 49 E HA 0.538 4.889 4.350 0.000 0.000 0.278 49 E C -0.293 176.309 176.600 0.003 0.000 0.969 49 E CA -0.436 55.971 56.400 0.013 0.000 0.796 49 E CB 0.748 30.475 29.700 0.045 0.000 1.104 49 E HN 0.073 nan 8.360 nan 0.000 0.395 50 T N 4.105 118.665 114.554 0.010 0.000 2.723 50 T HA 0.236 4.586 4.350 0.000 0.000 0.297 50 T C -0.502 174.216 174.700 0.030 0.000 0.925 50 T CA -0.394 61.708 62.100 0.004 0.000 1.030 50 T CB -0.182 68.685 68.868 -0.002 0.000 0.905 50 T HN 0.401 nan 8.240 nan 0.000 0.502 51 C N 4.472 123.792 119.300 0.033 0.000 2.435 51 C HA 0.612 5.072 4.460 0.000 0.000 0.333 51 C C -0.045 174.983 174.990 0.064 0.000 1.202 51 C CA -1.134 57.947 59.018 0.105 0.000 1.830 51 C CB 0.853 28.670 27.740 0.128 0.000 2.326 51 C HN 0.674 nan 8.230 nan 0.000 0.507 52 L N 3.855 125.131 121.223 0.088 0.000 2.366 52 L HA 0.471 4.811 4.340 0.000 0.000 0.266 52 L C -1.063 175.866 176.870 0.099 0.000 1.010 52 L CA -0.270 54.604 54.840 0.057 0.000 0.879 52 L CB 0.627 42.700 42.059 0.023 0.000 1.228 52 L HN 0.594 nan 8.230 nan 0.000 0.439 53 L N 4.673 125.950 121.223 0.090 0.000 2.369 53 L HA 0.236 4.576 4.340 0.000 0.000 0.279 53 L C 0.258 177.188 176.870 0.101 0.000 1.108 53 L CA 0.350 55.254 54.840 0.107 0.000 0.852 53 L CB 0.378 42.467 42.059 0.049 0.000 1.169 53 L HN 0.456 nan 8.230 nan 0.000 0.452 54 D N 4.635 125.115 120.400 0.133 0.000 2.473 54 D HA 0.339 4.979 4.640 0.000 0.000 0.226 54 D C -0.628 175.801 176.300 0.215 0.000 1.089 54 D CA -0.329 53.767 54.000 0.161 0.000 0.883 54 D CB 0.317 41.208 40.800 0.153 0.000 1.029 54 D HN 0.232 nan 8.370 nan 0.000 0.517 55 I N 3.429 124.102 120.570 0.171 0.000 2.336 55 I HA 0.241 4.411 4.170 0.000 0.000 0.292 55 I C -0.079 176.041 176.117 0.005 0.000 0.991 55 I CA -1.025 60.358 61.300 0.138 0.000 1.227 55 I CB 1.678 39.785 38.000 0.178 0.000 1.366 55 I HN 0.270 nan 8.210 nan 0.000 0.466 56 L N 6.319 127.414 121.223 -0.214 0.000 2.261 56 L HA 0.354 4.694 4.340 0.000 0.000 0.289 56 L C -0.270 176.512 176.870 -0.146 0.000 1.059 56 L CA -0.020 54.554 54.840 -0.443 0.000 0.816 56 L CB 0.396 41.926 42.059 -0.882 0.000 1.191 56 L HN 0.498 nan 8.230 nan 0.000 0.431 57 D N 3.542 123.937 120.400 -0.009 0.000 2.352 57 D HA 0.148 4.788 4.640 0.000 0.000 0.245 57 D C -0.061 176.247 176.300 0.013 0.000 1.224 57 D CA -0.113 53.916 54.000 0.049 0.000 0.879 57 D CB 0.675 41.572 40.800 0.162 0.000 1.057 57 D HN 0.652 nan 8.370 nan 0.000 0.491 58 T N 0.802 115.348 114.554 -0.014 0.000 2.882 58 T HA 0.729 5.079 4.350 0.000 0.000 0.287 58 T C -0.045 174.672 174.700 0.029 0.000 1.014 58 T CA -0.740 61.355 62.100 -0.009 0.000 1.049 58 T CB 1.597 70.456 68.868 -0.014 0.000 1.001 58 T HN 0.507 nan 8.240 nan 0.000 0.525 59 A N -0.027 122.813 122.820 0.034 0.000 2.594 59 A HA 0.793 5.114 4.320 0.000 0.000 0.296 59 A C 0.039 177.650 177.584 0.045 0.000 1.056 59 A CA -0.298 51.770 52.037 0.053 0.000 0.693 59 A CB 0.769 19.812 19.000 0.072 0.000 1.278 59 A HN 2.442 nan 8.150 nan 0.000 0.408 60 G N 1.951 110.785 108.800 0.056 0.000 3.445 60 G HA2 0.382 4.342 3.960 0.000 0.000 0.686 60 G HA3 0.382 4.342 3.960 0.000 0.000 0.686 60 G C -0.825 174.122 174.900 0.077 0.000 1.113 60 G CA -0.266 44.870 45.100 0.059 0.000 0.974 60 G HN 1.527 nan 8.290 nan 0.000 0.492 61 Q N 1.871 121.722 119.800 0.086 0.000 2.303 61 Q HA 0.691 5.031 4.340 0.000 0.000 0.257 61 Q C 0.642 176.702 176.000 0.100 0.000 0.941 61 Q CA 0.159 56.022 55.803 0.101 0.000 0.931 61 Q CB 2.489 31.287 28.738 0.099 0.000 1.215 61 Q HN 1.134 nan 8.270 nan 0.000 0.437 62 E N 1.488 121.765 120.200 0.128 0.000 3.819 62 E HA -0.220 4.130 4.350 0.000 0.000 0.185 62 E C -0.976 175.750 176.600 0.209 0.000 1.099 62 E CA 1.246 57.731 56.400 0.142 0.000 2.416 62 E CB -1.232 28.518 29.700 0.084 0.000 1.717 62 E HN 0.736 nan 8.360 nan 0.000 0.459 63 E N 1.435 121.725 120.200 0.150 0.000 2.905 63 E HA 0.003 4.354 4.350 0.000 0.000 0.240 63 E C -0.617 176.123 176.600 0.234 0.000 0.990 63 E CA 0.709 57.207 56.400 0.163 0.000 0.954 63 E CB -0.133 29.635 29.700 0.113 0.000 0.908 63 E HN 0.141 nan 8.360 nan 0.000 0.532 64 Y N 1.577 121.896 120.300 0.032 0.000 2.357 64 Y HA 0.266 4.816 4.550 0.000 0.000 0.340 64 Y C 0.903 176.827 175.900 0.039 0.000 1.260 64 Y CA -0.088 58.034 58.100 0.037 0.000 1.425 64 Y CB 1.237 39.717 38.460 0.033 0.000 1.326 64 Y HN 0.403 nan 8.280 nan 0.000 0.580 65 S N 0.388 116.104 115.700 0.027 0.000 2.536 65 S HA 0.633 5.103 4.470 0.000 0.000 0.271 65 S C 0.344 174.962 174.600 0.030 0.000 1.134 65 S CA -0.148 58.069 58.200 0.030 0.000 0.897 65 S CB 1.131 64.333 63.200 0.004 0.000 1.094 65 S HN 0.835 nan 8.310 nan 0.000 0.473 66 A N 4.943 127.796 122.820 0.056 0.000 1.858 66 A HA -0.038 4.282 4.320 0.000 0.000 0.216 66 A C 2.156 179.784 177.584 0.073 0.000 1.190 66 A CA 1.403 53.478 52.037 0.063 0.000 0.617 66 A CB -0.640 18.394 19.000 0.057 0.000 0.827 66 A HN 0.791 nan 8.150 nan 0.000 0.443 67 M N -1.069 118.581 119.600 0.084 0.000 2.080 67 M HA -0.144 4.336 4.480 0.000 0.000 0.260 67 M C 2.329 178.737 176.300 0.179 0.000 1.068 67 M CA 1.814 57.206 55.300 0.153 0.000 1.109 67 M CB -1.049 31.614 32.600 0.105 0.000 1.342 67 M HN 0.526 nan 8.290 nan 0.000 0.405 68 R N 0.321 120.857 120.500 0.061 0.000 2.073 68 R HA -0.160 4.180 4.340 0.000 0.000 0.234 68 R C 1.747 178.081 176.300 0.056 0.000 1.134 68 R CA 1.695 57.812 56.100 0.028 0.000 0.952 68 R CB -0.110 30.150 30.300 -0.067 0.000 0.850 68 R HN 0.362 nan 8.270 nan 0.000 0.433 69 D N 0.189 120.594 120.400 0.009 0.000 2.103 69 D HA -0.226 4.414 4.640 0.000 0.000 0.190 69 D C 1.913 178.265 176.300 0.086 0.000 0.997 69 D CA 1.358 55.376 54.000 0.030 0.000 0.833 69 D CB -0.298 40.531 40.800 0.048 0.000 0.961 69 D HN 0.169 nan 8.370 nan 0.000 0.447 70 Q N -0.099 119.758 119.800 0.095 0.000 2.045 70 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 70 Q C 2.111 178.157 176.000 0.077 0.000 0.991 70 Q CA 1.445 57.287 55.803 0.066 0.000 0.851 70 Q CB -0.700 28.056 28.738 0.030 0.000 0.911 70 Q HN 0.447 nan 8.270 nan 0.000 0.418 71 Y N -1.241 119.070 120.300 0.018 0.000 2.274 71 Y HA -0.204 4.346 4.550 0.000 0.000 0.290 71 Y C 2.131 178.064 175.900 0.055 0.000 1.145 71 Y CA 1.367 59.472 58.100 0.009 0.000 1.203 71 Y CB -0.084 38.369 38.460 -0.013 0.000 0.984 71 Y HN 0.197 nan 8.280 nan 0.000 0.533 72 M N 0.255 120.020 119.600 0.274 0.000 2.099 72 M HA -0.159 4.322 4.480 0.000 0.000 0.262 72 M C 2.254 178.725 176.300 0.286 0.000 1.067 72 M CA 1.749 57.242 55.300 0.322 0.000 1.124 72 M CB -0.154 32.561 32.600 0.191 0.000 1.353 72 M HN 0.229 nan 8.290 nan 0.000 0.410 73 R N -1.625 118.974 120.500 0.165 0.000 2.127 73 R HA 0.018 4.358 4.340 0.000 0.000 0.217 73 R C 1.716 178.085 176.300 0.115 0.000 1.074 73 R CA 1.730 57.905 56.100 0.125 0.000 0.991 73 R CB -1.266 29.081 30.300 0.078 0.000 0.895 73 R HN 0.449 nan 8.270 nan 0.000 0.450 74 T N -2.371 112.228 114.554 0.076 0.000 3.057 74 T HA 0.207 4.557 4.350 0.000 0.000 0.254 74 T C 1.120 175.828 174.700 0.013 0.000 1.094 74 T CA 0.042 62.152 62.100 0.016 0.000 1.088 74 T CB -0.047 68.774 68.868 -0.077 0.000 0.934 74 T HN 0.327 nan 8.240 nan 0.000 0.497 75 G N 0.788 109.616 108.800 0.046 0.000 2.484 75 G HA2 0.240 4.201 3.960 0.000 0.000 0.235 75 G HA3 0.240 4.201 3.960 0.000 0.000 0.235 75 G C 0.328 175.204 174.900 -0.040 0.000 1.282 75 G CA -0.425 44.618 45.100 -0.095 0.000 0.857 75 G HN 0.483 nan 8.290 nan 0.000 0.571 76 E N 0.565 120.726 120.200 -0.064 0.000 2.276 76 E HA 0.202 4.552 4.350 0.000 0.000 0.193 76 E C 1.262 177.890 176.600 0.046 0.000 0.983 76 E CA 0.597 57.026 56.400 0.049 0.000 0.861 76 E CB 0.487 30.258 29.700 0.117 0.000 0.817 76 E HN 0.581 nan 8.360 nan 0.000 0.485 77 G N -0.050 108.682 108.800 -0.113 0.000 2.677 77 G HA2 0.517 4.477 3.960 0.000 0.000 0.291 77 G HA3 0.517 4.477 3.960 0.000 0.000 0.291 77 G C -1.717 172.946 174.900 -0.395 0.000 1.435 77 G CA -0.769 44.321 45.100 -0.016 0.000 0.826 77 G HN -0.046 nan 8.290 nan 0.000 0.491 78 F N -0.275 119.663 119.950 -0.021 0.000 2.529 78 F HA 0.551 5.078 4.527 0.000 0.000 0.320 78 F C -0.229 175.527 175.800 -0.073 0.000 1.118 78 F CA -0.857 57.122 58.000 -0.034 0.000 0.915 78 F CB 2.426 41.407 39.000 -0.032 0.000 1.161 78 F HN 0.301 nan 8.300 nan 0.000 0.445 79 L N 3.539 124.750 121.223 -0.020 0.000 2.260 79 L HA 0.421 4.761 4.340 0.000 0.000 0.289 79 L C -0.798 176.043 176.870 -0.049 0.000 1.057 79 L CA -0.034 54.736 54.840 -0.116 0.000 0.811 79 L CB 0.498 42.349 42.059 -0.346 0.000 1.184 79 L HN 0.716 nan 8.230 nan 0.000 0.429 80 C N 5.292 124.594 119.300 0.004 0.000 2.168 80 C HA 0.450 4.910 4.460 0.000 0.000 0.333 80 C C 0.178 175.197 174.990 0.049 0.000 1.106 80 C CA -1.006 58.032 59.018 0.035 0.000 1.574 80 C CB -0.194 27.615 27.740 0.116 0.000 2.055 80 C HN 0.501 nan 8.230 nan 0.000 0.473 81 V N 5.564 125.461 119.914 -0.029 0.000 2.498 81 V HA 0.558 4.678 4.120 0.000 0.000 0.279 81 V C -0.061 176.104 176.094 0.118 0.000 1.048 81 V CA -0.176 62.112 62.300 -0.019 0.000 0.967 81 V CB 0.602 32.369 31.823 -0.093 0.000 0.988 81 V HN 0.735 nan 8.190 nan 0.000 0.473 82 F N 2.293 122.285 119.950 0.069 0.000 2.613 82 F HA 0.951 5.478 4.527 0.000 0.000 0.314 82 F C -0.138 175.737 175.800 0.125 0.000 1.075 82 F CA -1.441 56.634 58.000 0.125 0.000 0.945 82 F CB 1.538 40.671 39.000 0.221 0.000 1.310 82 F HN 0.563 nan 8.300 nan 0.000 0.467 83 A N 2.654 125.635 122.820 0.268 0.000 2.290 83 A HA 0.556 4.876 4.320 0.000 0.000 0.310 83 A C 0.678 178.433 177.584 0.284 0.000 1.202 83 A CA -0.489 51.626 52.037 0.131 0.000 0.837 83 A CB 0.512 19.591 19.000 0.131 0.000 1.139 83 A HN 0.938 nan 8.150 nan 0.000 0.509 84 I N 1.616 122.245 120.570 0.099 0.000 2.264 84 I HA -0.208 3.962 4.170 0.000 0.000 0.248 84 I C 1.663 177.869 176.117 0.147 0.000 1.111 84 I CA 1.889 63.288 61.300 0.166 0.000 1.382 84 I CB -0.193 37.832 38.000 0.041 0.000 1.060 84 I HN 0.816 nan 8.210 nan 0.000 0.418 85 N N -0.229 118.534 118.700 0.105 0.000 2.279 85 N HA 0.040 4.780 4.740 0.000 0.000 0.226 85 N C -0.310 175.255 175.510 0.091 0.000 1.126 85 N CA -0.018 53.077 53.050 0.075 0.000 0.846 85 N CB -0.452 38.065 38.487 0.049 0.000 1.050 85 N HN 0.254 nan 8.380 nan 0.000 0.502 86 N N -0.349 118.436 118.700 0.142 0.000 2.594 86 N HA 0.187 4.927 4.740 0.000 0.000 0.280 86 N C -0.163 175.455 175.510 0.180 0.000 1.156 86 N CA -0.257 52.880 53.050 0.144 0.000 0.831 86 N CB 1.151 39.725 38.487 0.144 0.000 1.379 86 N HN -0.094 nan 8.380 nan 0.000 0.536 87 T N 1.497 116.123 114.554 0.120 0.000 2.777 87 T HA -0.128 4.222 4.350 0.000 0.000 0.266 87 T C 1.485 176.277 174.700 0.154 0.000 1.040 87 T CA 1.201 63.370 62.100 0.115 0.000 1.141 87 T CB 0.033 68.931 68.868 0.050 0.000 0.868 87 T HN 0.363 nan 8.240 nan 0.000 0.444 88 K N 2.034 122.509 120.400 0.126 0.000 2.103 88 K HA -0.104 4.216 4.320 0.000 0.000 0.207 88 K C 2.493 179.190 176.600 0.162 0.000 1.048 88 K CA 1.835 58.195 56.287 0.122 0.000 0.930 88 K CB -0.831 31.728 32.500 0.099 0.000 0.716 88 K HN 0.428 nan 8.250 nan 0.000 0.444 89 S N -0.379 115.446 115.700 0.208 0.000 2.359 89 S HA -0.203 4.267 4.470 0.000 0.000 0.224 89 S C 2.079 176.844 174.600 0.276 0.000 1.035 89 S CA 1.238 59.596 58.200 0.263 0.000 1.018 89 S CB -0.964 62.417 63.200 0.303 0.000 0.876 89 S HN 0.383 nan 8.310 nan 0.000 0.448 90 F N 2.706 122.689 119.950 0.055 0.000 2.095 90 F HA -0.054 4.473 4.527 0.000 0.000 0.298 90 F C 2.368 178.068 175.800 -0.166 0.000 1.104 90 F CA 2.105 59.930 58.000 -0.292 0.000 1.232 90 F CB -0.480 38.211 39.000 -0.515 0.000 0.987 90 F HN 0.270 nan 8.300 nan 0.000 0.475 91 E N -0.334 119.886 120.200 0.032 0.000 2.204 91 E HA -0.211 4.139 4.350 0.000 0.000 0.195 91 E C 1.571 178.155 176.600 -0.027 0.000 0.990 91 E CA 1.162 57.545 56.400 -0.030 0.000 0.821 91 E CB -0.233 29.505 29.700 0.064 0.000 0.750 91 E HN 0.462 nan 8.360 nan 0.000 0.477 92 D N 0.471 120.899 120.400 0.048 0.000 2.312 92 D HA -0.083 4.557 4.640 0.000 0.000 0.211 92 D C 1.697 178.089 176.300 0.153 0.000 0.964 92 D CA 0.366 54.420 54.000 0.089 0.000 0.877 92 D CB 0.071 40.996 40.800 0.208 0.000 0.924 92 D HN 0.125 nan 8.370 nan 0.000 0.515 93 I N 0.950 121.579 120.570 0.098 0.000 2.264 93 I HA -0.255 3.915 4.170 0.000 0.000 0.248 93 I C 2.242 178.449 176.117 0.150 0.000 1.111 93 I CA 1.233 62.622 61.300 0.149 0.000 1.382 93 I CB -1.140 36.848 38.000 -0.020 0.000 1.060 93 I HN 0.258 nan 8.210 nan 0.000 0.418 94 H N 0.895 119.967 119.070 0.003 0.000 2.387 94 H HA -0.183 4.373 4.556 0.000 0.000 0.299 94 H C 2.044 177.350 175.328 -0.036 0.000 1.090 94 H CA 1.658 57.723 56.048 0.028 0.000 1.332 94 H CB 0.466 30.228 29.762 -0.000 0.000 1.386 94 H HN 0.265 nan 8.280 nan 0.000 0.516 95 Q N 0.060 119.812 119.800 -0.080 0.000 2.050 95 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 95 Q C 2.170 178.015 176.000 -0.258 0.000 0.980 95 Q CA 1.622 57.297 55.803 -0.214 0.000 0.840 95 Q CB -0.716 27.843 28.738 -0.298 0.000 0.898 95 Q HN 0.557 nan 8.270 nan 0.000 0.424 96 Y N 0.155 120.408 120.300 -0.079 0.000 2.224 96 Y HA -0.167 4.383 4.550 0.000 0.000 0.289 96 Y C 2.424 178.223 175.900 -0.169 0.000 1.146 96 Y CA 1.426 59.476 58.100 -0.084 0.000 1.182 96 Y CB -0.249 38.196 38.460 -0.025 0.000 0.983 96 Y HN 0.072 nan 8.280 nan 0.000 0.524 97 R N 0.475 120.934 120.500 -0.070 0.000 2.073 97 R HA -0.164 4.176 4.340 0.000 0.000 0.234 97 R C 2.010 178.122 176.300 -0.313 0.000 1.134 97 R CA 1.597 57.545 56.100 -0.254 0.000 0.952 97 R CB -0.090 29.960 30.300 -0.415 0.000 0.850 97 R HN 0.216 nan 8.270 nan 0.000 0.433 98 E N 0.668 120.651 120.200 -0.361 0.000 2.160 98 E HA -0.262 4.088 4.350 0.000 0.000 0.195 98 E C 1.854 178.337 176.600 -0.195 0.000 0.991 98 E CA 1.307 57.526 56.400 -0.302 0.000 0.810 98 E CB -0.124 29.386 29.700 -0.316 0.000 0.742 98 E HN 0.565 nan 8.360 nan 0.000 0.466 99 Q N 0.652 120.355 119.800 -0.160 0.000 2.049 99 Q HA -0.120 4.221 4.340 0.000 0.000 0.198 99 Q C 2.324 178.241 176.000 -0.139 0.000 0.971 99 Q CA 0.995 56.735 55.803 -0.104 0.000 0.833 99 Q CB -0.189 28.518 28.738 -0.052 0.000 0.896 99 Q HN 0.252 nan 8.270 nan 0.000 0.434 100 I N 1.230 121.667 120.570 -0.222 0.000 2.151 100 I HA -0.316 3.854 4.170 0.000 0.000 0.243 100 I C 2.425 178.350 176.117 -0.319 0.000 1.080 100 I CA 1.620 62.677 61.300 -0.404 0.000 1.339 100 I CB -0.314 37.281 38.000 -0.676 0.000 1.039 100 I HN 0.189 nan 8.210 nan 0.000 0.409 101 K N 0.406 120.653 120.400 -0.256 0.000 2.097 101 K HA -0.187 4.133 4.320 0.000 0.000 0.205 101 K C 2.250 178.775 176.600 -0.124 0.000 1.050 101 K CA 1.109 57.283 56.287 -0.190 0.000 0.938 101 K CB -0.257 32.133 32.500 -0.183 0.000 0.718 101 K HN 0.327 nan 8.250 nan 0.000 0.442 102 R N 1.251 121.686 120.500 -0.109 0.000 2.066 102 R HA -0.104 4.236 4.340 0.000 0.000 0.232 102 R C 2.238 178.514 176.300 -0.040 0.000 1.131 102 R CA 1.171 57.233 56.100 -0.062 0.000 0.955 102 R CB -0.487 29.784 30.300 -0.049 0.000 0.851 102 R HN 0.032 nan 8.270 nan 0.000 0.432 103 V N 1.466 121.354 119.914 -0.044 0.000 2.223 103 V HA -0.224 3.896 4.120 0.000 0.000 0.244 103 V C 1.872 177.958 176.094 -0.014 0.000 1.045 103 V CA 1.914 64.207 62.300 -0.012 0.000 1.000 103 V CB -0.308 31.518 31.823 0.005 0.000 0.635 103 V HN 0.353 nan 8.190 nan 0.000 0.445 104 K N -0.053 120.320 120.400 -0.046 0.000 2.281 104 K HA -0.157 4.163 4.320 0.000 0.000 0.203 104 K C 1.111 177.701 176.600 -0.017 0.000 1.046 104 K CA 1.234 57.507 56.287 -0.023 0.000 0.938 104 K CB -0.854 31.611 32.500 -0.057 0.000 0.737 104 K HN 0.796 nan 8.250 nan 0.000 0.458 105 D N 0.095 120.475 120.400 -0.034 0.000 2.699 105 D HA -0.151 4.489 4.640 0.000 0.000 0.239 105 D C -1.169 175.118 176.300 -0.022 0.000 1.136 105 D CA 0.932 54.917 54.000 -0.024 0.000 0.668 105 D CB -1.234 39.563 40.800 -0.005 0.000 1.060 105 D HN 0.140 nan 8.370 nan 0.000 0.429 106 S N -0.665 115.010 115.700 -0.042 0.000 2.558 106 S HA 0.422 4.892 4.470 0.000 0.000 0.277 106 S C 0.233 174.797 174.600 -0.060 0.000 1.143 106 S CA -0.039 58.142 58.200 -0.032 0.000 0.865 106 S CB 1.427 64.624 63.200 -0.005 0.000 1.102 106 S HN -0.020 nan 8.310 nan 0.000 0.454 107 D N 1.329 121.703 120.400 -0.042 0.000 2.110 107 D HA 0.023 4.663 4.640 0.000 0.000 0.202 107 D C 0.339 176.603 176.300 -0.061 0.000 0.975 107 D CA 1.337 55.301 54.000 -0.059 0.000 0.839 107 D CB 0.020 40.799 40.800 -0.034 0.000 0.996 107 D HN 0.726 nan 8.370 nan 0.000 0.464 108 D N 1.252 121.644 120.400 -0.014 0.000 2.435 108 D HA 0.056 4.696 4.640 0.000 0.000 0.230 108 D C -0.540 175.712 176.300 -0.080 0.000 1.215 108 D CA -0.306 53.692 54.000 -0.002 0.000 0.947 108 D CB 0.685 41.540 40.800 0.091 0.000 1.048 108 D HN -0.040 nan 8.370 nan 0.000 0.512 109 V N 2.371 122.201 119.914 -0.140 0.000 2.588 109 V HA 0.510 4.630 4.120 0.000 0.000 0.304 109 V C -2.816 173.192 176.094 -0.144 0.000 1.042 109 V CA -2.068 60.114 62.300 -0.198 0.000 0.877 109 V CB 2.150 33.886 31.823 -0.146 0.000 0.996 109 V HN 0.244 nan 8.190 nan 0.000 0.425 110 P HA 0.497 nan 4.420 nan 0.000 0.271 110 P C -0.718 176.631 177.300 0.082 0.000 1.216 110 P CA 0.029 63.106 63.100 -0.039 0.000 0.776 110 P CB 0.513 32.193 31.700 -0.032 0.000 0.881 111 M N 0.689 120.329 119.600 0.067 0.000 2.732 111 M HA 0.410 4.891 4.480 0.000 0.000 0.272 111 M C -1.425 174.919 176.300 0.073 0.000 1.203 111 M CA -0.856 54.501 55.300 0.095 0.000 0.841 111 M CB 2.305 34.953 32.600 0.080 0.000 1.685 111 M HN -0.111 nan 8.290 nan 0.000 0.492 112 V N 1.539 121.489 119.914 0.061 0.000 2.962 112 V HA 0.592 4.712 4.120 0.000 0.000 0.313 112 V C -1.552 174.595 176.094 0.087 0.000 1.099 112 V CA -0.824 61.510 62.300 0.057 0.000 0.971 112 V CB 2.560 34.373 31.823 -0.017 0.000 1.028 112 V HN 0.695 nan 8.190 nan 0.000 0.430 113 L N 4.343 125.665 121.223 0.165 0.000 2.262 113 L HA 0.629 4.969 4.340 0.000 0.000 0.288 113 L C -0.559 176.409 176.870 0.163 0.000 1.035 113 L CA 0.136 55.147 54.840 0.284 0.000 0.820 113 L CB 1.363 43.720 42.059 0.497 0.000 1.204 113 L HN 0.444 nan 8.230 nan 0.000 0.424 114 V N 4.902 124.834 119.914 0.031 0.000 2.364 114 V HA 0.579 4.700 4.120 0.000 0.000 0.272 114 V C 0.769 176.635 176.094 -0.380 0.000 1.036 114 V CA -0.292 61.881 62.300 -0.211 0.000 0.880 114 V CB 1.150 32.839 31.823 -0.224 0.000 0.991 114 V HN 0.895 nan 8.190 nan 0.000 0.460 115 G N 3.591 112.052 108.800 -0.565 0.000 2.655 115 G HA2 0.363 4.323 3.960 0.000 0.000 0.334 115 G HA3 0.363 4.323 3.960 0.000 0.000 0.334 115 G C -0.349 174.222 174.900 -0.549 0.000 1.099 115 G CA -0.411 44.105 45.100 -0.975 0.000 1.075 115 G HN 0.616 nan 8.290 nan 0.000 0.463 116 N N 1.271 119.679 118.700 -0.487 0.000 2.463 116 N HA 0.309 5.049 4.740 0.000 0.000 0.270 116 N C 0.686 176.102 175.510 -0.157 0.000 1.205 116 N CA -0.380 52.521 53.050 -0.248 0.000 0.974 116 N CB 0.530 38.912 38.487 -0.176 0.000 1.197 116 N HN 0.493 nan 8.380 nan 0.000 0.504 117 K N 0.062 120.398 120.400 -0.107 0.000 3.299 117 K HA -0.164 4.156 4.320 0.000 0.000 0.284 117 K C 0.652 177.210 176.600 -0.071 0.000 1.235 117 K CA 0.761 57.005 56.287 -0.071 0.000 0.833 117 K CB -2.546 29.936 32.500 -0.030 0.000 1.330 117 K HN 0.733 nan 8.250 nan 0.000 0.510 118 C N -0.470 118.777 119.300 -0.089 0.000 2.485 118 C HA -0.040 4.420 4.460 0.000 0.000 0.283 118 C C 2.061 177.014 174.990 -0.063 0.000 1.478 118 C CA 0.629 59.607 59.018 -0.067 0.000 1.741 118 C CB -0.687 27.007 27.740 -0.077 0.000 1.675 118 C HN 0.578 nan 8.230 nan 0.000 0.573 119 D N 1.133 121.486 120.400 -0.078 0.000 2.183 119 D HA -0.049 4.591 4.640 0.000 0.000 0.205 119 D C 0.680 176.944 176.300 -0.061 0.000 0.962 119 D CA 0.372 54.323 54.000 -0.082 0.000 0.849 119 D CB -0.391 40.336 40.800 -0.123 0.000 0.978 119 D HN 0.372 nan 8.370 nan 0.000 0.488 120 L N 0.982 122.176 121.223 -0.049 0.000 2.483 120 L HA 0.188 4.528 4.340 0.000 0.000 0.276 120 L C 1.647 178.505 176.870 -0.020 0.000 1.213 120 L CA 0.232 55.055 54.840 -0.029 0.000 0.843 120 L CB 0.678 42.729 42.059 -0.014 0.000 1.107 120 L HN 0.100 nan 8.230 nan 0.000 0.487 121 A N 2.889 125.700 122.820 -0.015 0.000 2.044 121 A HA 0.243 4.563 4.320 0.000 0.000 0.213 121 A C 1.697 179.278 177.584 -0.004 0.000 1.169 121 A CA 0.651 52.681 52.037 -0.010 0.000 0.724 121 A CB -0.477 18.516 19.000 -0.011 0.000 0.840 121 A HN 0.762 nan 8.150 nan 0.000 0.463 122 A N 0.437 123.257 122.820 -0.000 0.000 2.028 122 A HA 0.063 4.383 4.320 0.000 0.000 0.207 122 A C 0.995 178.585 177.584 0.010 0.000 1.396 122 A CA 0.022 52.063 52.037 0.006 0.000 1.257 122 A CB -1.040 17.967 19.000 0.012 0.000 0.752 122 A HN 0.493 nan 8.150 nan 0.000 0.549 123 R N 0.340 120.843 120.500 0.005 0.000 2.522 123 R HA 0.143 4.484 4.340 0.000 0.000 0.284 123 R C 0.961 177.262 176.300 0.001 0.000 1.032 123 R CA 1.227 57.331 56.100 0.008 0.000 1.049 123 R CB 0.326 30.628 30.300 0.004 0.000 0.956 123 R HN 0.408 nan 8.270 nan 0.000 0.422 124 T N 0.018 114.575 114.554 0.004 0.000 3.144 124 T HA 0.219 4.569 4.350 0.000 0.000 0.290 124 T C -0.417 174.243 174.700 -0.066 0.000 0.966 124 T CA -0.370 61.719 62.100 -0.018 0.000 0.907 124 T CB 0.488 69.356 68.868 0.000 0.000 1.152 124 T HN 0.184 nan 8.240 nan 0.000 0.532 125 V N 1.516 121.385 119.914 -0.075 0.000 2.577 125 V HA 0.574 4.694 4.120 0.000 0.000 0.303 125 V C -0.607 175.404 176.094 -0.139 0.000 1.042 125 V CA -1.085 61.086 62.300 -0.216 0.000 0.872 125 V CB 1.917 33.530 31.823 -0.349 0.000 0.998 125 V HN 0.195 nan 8.190 nan 0.000 0.423 126 E N 1.839 121.925 120.200 -0.189 0.000 2.338 126 E HA 0.288 4.639 4.350 0.000 0.000 0.272 126 E C 1.143 177.690 176.600 -0.088 0.000 1.029 126 E CA 0.071 56.406 56.400 -0.109 0.000 0.872 126 E CB 1.798 31.442 29.700 -0.094 0.000 1.015 126 E HN 0.717 nan 8.360 nan 0.000 0.417 127 S N 4.112 119.810 115.700 -0.002 0.000 2.387 127 S HA -0.220 4.250 4.470 0.000 0.000 0.230 127 S C 1.566 176.140 174.600 -0.044 0.000 1.035 127 S CA 1.067 59.299 58.200 0.055 0.000 1.014 127 S CB 0.012 63.276 63.200 0.108 0.000 0.836 127 S HN 0.417 nan 8.310 nan 0.000 0.466 128 R N 1.669 122.137 120.500 -0.052 0.000 2.081 128 R HA -0.028 4.313 4.340 0.000 0.000 0.235 128 R C 2.220 178.455 176.300 -0.108 0.000 1.131 128 R CA 1.218 57.279 56.100 -0.065 0.000 0.960 128 R CB -1.055 29.216 30.300 -0.048 0.000 0.856 128 R HN 0.559 nan 8.270 nan 0.000 0.436 129 Q N 0.235 119.947 119.800 -0.146 0.000 2.079 129 Q HA 0.017 4.357 4.340 0.000 0.000 0.200 129 Q C 2.137 178.068 176.000 -0.116 0.000 0.974 129 Q CA 1.557 57.266 55.803 -0.158 0.000 0.840 129 Q CB -0.086 28.467 28.738 -0.309 0.000 0.898 129 Q HN 0.427 nan 8.270 nan 0.000 0.430 130 A N 0.478 123.166 122.820 -0.220 0.000 1.872 130 A HA -0.233 4.087 4.320 0.000 0.000 0.214 130 A C 1.993 179.252 177.584 -0.542 0.000 1.187 130 A CA 1.500 53.377 52.037 -0.268 0.000 0.614 130 A CB -0.533 18.243 19.000 -0.373 0.000 0.826 130 A HN 0.243 nan 8.150 nan 0.000 0.442 131 Q N 0.500 119.997 119.800 -0.506 0.000 2.061 131 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 131 Q C 1.363 177.274 176.000 -0.149 0.000 0.984 131 Q CA 2.323 57.964 55.803 -0.270 0.000 0.846 131 Q CB -0.431 28.277 28.738 -0.051 0.000 0.902 131 Q HN 0.623 nan 8.270 nan 0.000 0.421 132 D N -0.206 120.115 120.400 -0.131 0.000 2.144 132 D HA -0.162 4.478 4.640 0.000 0.000 0.199 132 D C 1.853 178.064 176.300 -0.149 0.000 0.984 132 D CA 0.826 54.766 54.000 -0.101 0.000 0.834 132 D CB -0.236 40.517 40.800 -0.078 0.000 0.955 132 D HN 0.296 nan 8.370 nan 0.000 0.465 133 L N 0.628 121.726 121.223 -0.208 0.000 1.994 133 L HA -0.182 4.158 4.340 0.000 0.000 0.208 133 L C 2.340 178.919 176.870 -0.485 0.000 1.071 133 L CA 1.392 55.990 54.840 -0.404 0.000 0.745 133 L CB -0.368 41.436 42.059 -0.425 0.000 0.892 133 L HN -0.027 nan 8.230 nan 0.000 0.431 134 A N 0.328 122.996 122.820 -0.254 0.000 1.903 134 A HA -0.310 4.010 4.320 0.000 0.000 0.219 134 A C 2.196 179.784 177.584 0.006 0.000 1.191 134 A CA 2.267 54.280 52.037 -0.041 0.000 0.638 134 A CB -0.673 18.394 19.000 0.112 0.000 0.823 134 A HN 0.477 nan 8.150 nan 0.000 0.451 135 R N 0.097 120.581 120.500 -0.027 0.000 2.120 135 R HA -0.106 4.234 4.340 0.000 0.000 0.234 135 R C 2.579 178.888 176.300 0.014 0.000 1.123 135 R CA 1.562 57.667 56.100 0.009 0.000 0.975 135 R CB -0.379 29.921 30.300 0.002 0.000 0.866 135 R HN 0.767 nan 8.270 nan 0.000 0.446 136 S N -0.310 115.359 115.700 -0.051 0.000 2.387 136 S HA -0.108 4.362 4.470 0.000 0.000 0.226 136 S C 1.637 176.360 174.600 0.205 0.000 1.026 136 S CA 0.643 58.849 58.200 0.010 0.000 0.972 136 S CB -0.294 62.871 63.200 -0.057 0.000 0.814 136 S HN 0.234 nan 8.310 nan 0.000 0.477 137 Y N 2.272 122.584 120.300 0.020 0.000 2.373 137 Y HA 0.286 4.836 4.550 0.000 0.000 0.293 137 Y C 2.219 178.134 175.900 0.025 0.000 1.129 137 Y CA -0.363 57.749 58.100 0.020 0.000 1.226 137 Y CB -1.158 37.314 38.460 0.021 0.000 1.000 137 Y HN 0.494 nan 8.280 nan 0.000 0.549 138 G N 0.784 109.711 108.800 0.211 0.000 2.149 138 G HA2 -0.242 3.719 3.960 0.000 0.000 0.235 138 G HA3 -0.242 3.719 3.960 0.000 0.000 0.235 138 G C -0.003 174.975 174.900 0.131 0.000 1.018 138 G CA 0.308 45.487 45.100 0.132 0.000 0.728 138 G HN 0.473 nan 8.290 nan 0.000 0.508 139 I N -3.539 117.132 120.570 0.168 0.000 3.042 139 I HA 0.879 5.049 4.170 0.000 0.000 0.310 139 I C -2.612 173.600 176.117 0.159 0.000 1.117 139 I CA -3.387 58.005 61.300 0.153 0.000 1.003 139 I CB 1.949 40.057 38.000 0.180 0.000 1.228 139 I HN -0.122 nan 8.210 nan 0.000 0.443 140 P HA 0.224 nan 4.420 nan 0.000 0.276 140 P C -1.789 175.637 177.300 0.211 0.000 1.261 140 P CA 0.035 63.219 63.100 0.141 0.000 0.800 140 P CB 0.284 32.034 31.700 0.084 0.000 1.066 141 Y N 1.037 121.372 120.300 0.058 0.000 2.386 141 Y HA 0.557 5.107 4.550 0.000 0.000 0.334 141 Y C -1.502 174.420 175.900 0.036 0.000 1.002 141 Y CA -0.851 57.291 58.100 0.070 0.000 1.068 141 Y CB 1.090 39.610 38.460 0.100 0.000 1.203 141 Y HN 0.136 nan 8.280 nan 0.000 0.443 142 I N 5.361 125.529 120.570 -0.671 0.000 2.608 142 I HA 0.367 4.537 4.170 0.000 0.000 0.295 142 I C -0.839 174.833 176.117 -0.741 0.000 1.049 142 I CA -0.882 60.083 61.300 -0.558 0.000 1.063 142 I CB 2.218 40.041 38.000 -0.295 0.000 1.248 142 I HN 0.683 nan 8.210 nan 0.000 0.424 143 E N 3.706 123.600 120.200 -0.510 0.000 2.166 143 E HA 0.542 4.892 4.350 0.000 0.000 0.275 143 E C -0.571 175.885 176.600 -0.241 0.000 0.941 143 E CA -0.433 55.746 56.400 -0.368 0.000 0.784 143 E CB 2.381 31.948 29.700 -0.221 0.000 1.115 143 E HN 0.718 nan 8.360 nan 0.000 0.399 144 T N -1.006 113.417 114.554 -0.218 0.000 2.864 144 T HA 0.611 4.961 4.350 0.000 0.000 0.289 144 T C -0.478 174.140 174.700 -0.137 0.000 1.082 144 T CA -0.957 61.046 62.100 -0.163 0.000 1.009 144 T CB 1.823 70.595 68.868 -0.159 0.000 1.234 144 T HN 0.223 nan 8.240 nan 0.000 0.526 145 S N -0.743 114.888 115.700 -0.114 0.000 2.680 145 S HA 0.571 5.041 4.470 0.000 0.000 0.262 145 S C 0.842 175.381 174.600 -0.103 0.000 1.138 145 S CA -0.120 58.010 58.200 -0.117 0.000 1.072 145 S CB 0.522 63.643 63.200 -0.132 0.000 1.097 145 S HN 1.184 nan 8.310 nan 0.000 0.468 146 A N 4.671 127.457 122.820 -0.057 0.000 2.067 146 A HA 0.049 4.369 4.320 0.000 0.000 0.219 146 A C 1.954 179.522 177.584 -0.025 0.000 1.158 146 A CA 1.389 53.445 52.037 0.032 0.000 0.661 146 A CB -0.318 18.780 19.000 0.163 0.000 0.801 146 A HN 0.784 nan 8.150 nan 0.000 0.452 147 K N -0.274 119.904 120.400 -0.369 0.000 1.973 147 K HA -0.140 4.181 4.320 0.000 0.000 0.210 147 K C 2.130 178.507 176.600 -0.372 0.000 1.045 147 K CA 1.990 57.770 56.287 -0.845 0.000 0.937 147 K CB -0.316 31.644 32.500 -0.899 0.000 0.721 147 K HN 0.547 nan 8.250 nan 0.000 0.438 148 T N -2.127 112.279 114.554 -0.248 0.000 3.088 148 T HA 0.043 4.393 4.350 0.000 0.000 0.259 148 T C 0.979 175.614 174.700 -0.108 0.000 1.122 148 T CA 0.684 62.692 62.100 -0.154 0.000 1.095 148 T CB -0.021 68.769 68.868 -0.130 0.000 0.930 148 T HN 0.476 nan 8.240 nan 0.000 0.508 149 R N -0.030 120.410 120.500 -0.101 0.000 3.840 149 R HA -0.172 4.168 4.340 0.000 0.000 0.464 149 R C 0.120 176.369 176.300 -0.085 0.000 0.986 149 R CA 0.904 56.958 56.100 -0.076 0.000 1.305 149 R CB -1.914 28.348 30.300 -0.062 0.000 1.950 149 R HN 0.775 nan 8.270 nan 0.000 0.526 150 Q N 0.063 119.808 119.800 -0.092 0.000 2.300 150 Q HA 0.234 4.574 4.340 0.000 0.000 0.280 150 Q C 1.131 177.069 176.000 -0.102 0.000 1.033 150 Q CA 1.381 57.127 55.803 -0.094 0.000 0.903 150 Q CB 0.590 29.273 28.738 -0.092 0.000 1.195 150 Q HN 0.433 nan 8.270 nan 0.000 0.386 151 G N 2.606 111.341 108.800 -0.109 0.000 2.220 151 G HA2 -0.380 3.580 3.960 0.000 0.000 0.269 151 G HA3 -0.380 3.580 3.960 0.000 0.000 0.269 151 G C 0.656 175.488 174.900 -0.114 0.000 0.977 151 G CA 0.805 45.832 45.100 -0.122 0.000 0.634 151 G HN 1.053 nan 8.290 nan 0.000 0.539 152 V N -0.091 119.768 119.914 -0.091 0.000 2.295 152 V HA -0.100 4.020 4.120 0.000 0.000 0.246 152 V C 2.269 178.354 176.094 -0.015 0.000 1.049 152 V CA 3.050 65.336 62.300 -0.023 0.000 1.024 152 V CB -0.420 31.407 31.823 0.006 0.000 0.648 152 V HN 0.619 nan 8.190 nan 0.000 0.447 153 E N -0.208 119.856 120.200 -0.227 0.000 2.106 153 E HA -0.187 4.163 4.350 0.000 0.000 0.192 153 E C 2.025 178.257 176.600 -0.614 0.000 0.984 153 E CA 1.365 57.401 56.400 -0.607 0.000 0.806 153 E CB -0.290 28.868 29.700 -0.903 0.000 0.750 153 E HN 0.662 nan 8.360 nan 0.000 0.458 154 D N 1.030 121.236 120.400 -0.324 0.000 2.092 154 D HA -0.179 4.461 4.640 0.000 0.000 0.193 154 D C 2.013 178.271 176.300 -0.070 0.000 0.994 154 D CA 1.485 55.383 54.000 -0.170 0.000 0.828 154 D CB -0.296 40.428 40.800 -0.127 0.000 0.963 154 D HN 0.160 nan 8.370 nan 0.000 0.450 155 A N 0.351 123.126 122.820 -0.074 0.000 1.873 155 A HA -0.203 4.117 4.320 0.000 0.000 0.218 155 A C 2.176 179.732 177.584 -0.047 0.000 1.193 155 A CA 1.401 53.377 52.037 -0.100 0.000 0.629 155 A CB -1.096 17.796 19.000 -0.181 0.000 0.826 155 A HN 0.188 nan 8.150 nan 0.000 0.447 156 F N -2.052 117.879 119.950 -0.032 0.000 2.234 156 F HA -0.057 4.470 4.527 0.000 0.000 0.296 156 F C 2.222 178.128 175.800 0.176 0.000 1.089 156 F CA 1.020 59.057 58.000 0.062 0.000 1.343 156 F CB -0.435 38.620 39.000 0.090 0.000 1.040 156 F HN 0.239 nan 8.300 nan 0.000 0.498 157 Y N 0.095 120.456 120.300 0.101 0.000 2.293 157 Y HA -0.138 4.413 4.550 0.000 0.000 0.291 157 Y C 2.615 178.496 175.900 -0.030 0.000 1.137 157 Y CA 0.872 58.974 58.100 0.003 0.000 1.202 157 Y CB -1.854 36.603 38.460 -0.005 0.000 0.990 157 Y HN -0.006 nan 8.280 nan 0.000 0.537 158 T N 0.910 115.550 114.554 0.143 0.000 2.708 158 T HA -0.163 4.188 4.350 0.000 0.000 0.266 158 T C 2.080 176.796 174.700 0.027 0.000 1.037 158 T CA 1.317 63.452 62.100 0.058 0.000 1.146 158 T CB -0.695 68.187 68.868 0.023 0.000 0.865 158 T HN 0.191 nan 8.240 nan 0.000 0.435 159 L N 1.525 122.758 121.223 0.016 0.000 2.042 159 L HA -0.057 4.283 4.340 0.000 0.000 0.210 159 L C 2.394 179.236 176.870 -0.046 0.000 1.076 159 L CA 1.582 56.415 54.840 -0.011 0.000 0.749 159 L CB -1.007 41.030 42.059 -0.037 0.000 0.893 159 L HN 0.086 nan 8.230 nan 0.000 0.432 160 V N 0.018 119.875 119.914 -0.095 0.000 2.295 160 V HA -0.280 3.840 4.120 0.000 0.000 0.246 160 V C 2.761 178.703 176.094 -0.253 0.000 1.049 160 V CA 2.086 64.186 62.300 -0.334 0.000 1.024 160 V CB -0.564 30.965 31.823 -0.489 0.000 0.648 160 V HN 0.481 nan 8.190 nan 0.000 0.447 161 R N -0.260 120.171 120.500 -0.115 0.000 2.117 161 R HA -0.174 4.166 4.340 0.000 0.000 0.243 161 R C 2.317 178.624 176.300 0.012 0.000 1.143 161 R CA 1.544 57.622 56.100 -0.037 0.000 0.968 161 R CB -0.324 29.978 30.300 0.004 0.000 0.863 161 R HN 0.519 nan 8.270 nan 0.000 0.444 162 E N 0.706 120.919 120.200 0.021 0.000 2.051 162 E HA -0.174 4.176 4.350 0.000 0.000 0.192 162 E C 2.116 178.779 176.600 0.106 0.000 0.991 162 E CA 1.153 57.589 56.400 0.060 0.000 0.799 162 E CB -0.183 29.547 29.700 0.050 0.000 0.748 162 E HN 0.368 nan 8.360 nan 0.000 0.449 163 I N 0.732 121.355 120.570 0.089 0.000 2.163 163 I HA -0.301 3.869 4.170 0.000 0.000 0.243 163 I C 2.837 179.098 176.117 0.240 0.000 1.085 163 I CA 1.240 62.650 61.300 0.182 0.000 1.347 163 I CB -0.289 37.833 38.000 0.204 0.000 1.044 163 I HN 0.023 nan 8.210 nan 0.000 0.408 164 R N 0.430 121.036 120.500 0.177 0.000 2.091 164 R HA -0.245 4.095 4.340 0.000 0.000 0.238 164 R C 2.410 178.791 176.300 0.136 0.000 1.136 164 R CA 1.802 58.017 56.100 0.191 0.000 0.959 164 R CB -0.247 30.123 30.300 0.117 0.000 0.856 164 R HN 0.437 nan 8.270 nan 0.000 0.437 165 Q N -0.595 119.276 119.800 0.118 0.000 2.079 165 Q HA -0.240 4.100 4.340 0.000 0.000 0.200 165 Q C 1.866 177.935 176.000 0.115 0.000 0.974 165 Q CA 1.991 57.854 55.803 0.099 0.000 0.840 165 Q CB -0.151 28.641 28.738 0.089 0.000 0.898 165 Q HN 0.528 nan 8.270 nan 0.000 0.430 166 H N 0.436 119.543 119.070 0.062 0.000 2.489 166 H HA -0.043 4.513 4.556 0.000 0.000 0.293 166 H C 1.664 177.026 175.328 0.058 0.000 1.066 166 H CA 1.759 57.843 56.048 0.060 0.000 1.305 166 H CB 0.261 30.065 29.762 0.070 0.000 1.386 166 H HN 0.141 nan 8.280 nan 0.000 0.551 167 K N 0.107 120.517 120.400 0.016 0.000 2.103 167 K HA 0.018 4.338 4.320 0.000 0.000 0.204 167 K C 0.380 176.940 176.600 -0.067 0.000 1.052 167 K CA 0.751 57.008 56.287 -0.051 0.000 0.945 167 K CB 0.170 32.695 32.500 0.043 0.000 0.722 167 K HN 0.314 nan 8.250 nan 0.000 0.443 168 L N 1.968 123.178 121.223 -0.023 0.000 2.391 168 L HA 0.237 4.577 4.340 0.000 0.000 0.249 168 L C 0.377 177.224 176.870 -0.039 0.000 1.308 168 L CA -0.344 54.484 54.840 -0.020 0.000 1.209 168 L CB -0.843 41.220 42.059 0.007 0.000 1.401 168 L HN 0.184 nan 8.230 nan 0.000 0.416 169 R N 0.000 120.456 120.500 -0.074 0.000 2.786 169 R HA 0.000 4.340 4.340 0.000 0.000 0.208 169 R CA 0.000 nan 56.100 nan 0.000 0.921 169 R CB 0.000 nan 30.300 nan 0.000 0.687 169 R HN 0.000 nan 8.270 nan 0.000 0.535