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 2r1h_1_D DATA FIRST_RESID 1 DATA SEQUENCE VDWTDAERSA IVGLWGKISV DEIGPQALAR LLIVSPWTQR HFSTFGNLST DATA SEQUENCE PAAIMGNPAV AKHGKTVMHG LDRAVQNLDD IKNTYVTLSV MHSEKLFVDP DATA SEQUENCE DNFRLLADCI TVCVAAKLGP AVFSADTQEA FQKFLAVVVS ALGRQYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.901 176.094 -0.322 0.000 1.182 1 V CA 0.000 62.121 62.300 -0.298 0.000 1.235 1 V CB 0.000 31.555 31.823 -0.447 0.000 1.184 2 D N 6.132 126.317 120.400 -0.358 0.000 2.485 2 D HA 0.299 4.935 4.640 -0.007 0.000 0.229 2 D C -0.692 175.483 176.300 -0.209 0.000 1.101 2 D CA 0.147 54.027 54.000 -0.199 0.000 0.906 2 D CB 0.774 41.512 40.800 -0.102 0.000 1.019 2 D HN 0.540 nan 8.370 nan 0.000 0.516 3 W N 1.752 123.066 121.300 0.022 0.000 2.238 3 W HA 0.150 4.812 4.660 0.003 0.000 0.321 3 W C 1.497 178.028 176.519 0.019 0.000 1.293 3 W CA -0.615 56.746 57.345 0.027 0.000 1.204 3 W CB 0.646 30.125 29.460 0.032 0.000 1.167 3 W HN 0.102 nan 8.180 nan 0.000 0.553 4 T N -1.144 113.570 114.554 0.267 0.000 2.899 4 T HA 0.098 4.444 4.350 -0.007 0.000 0.284 4 T C 0.839 175.629 174.700 0.150 0.000 1.004 4 T CA -0.649 61.547 62.100 0.161 0.000 1.043 4 T CB 1.335 70.268 68.868 0.108 0.000 1.013 4 T HN 0.399 nan 8.240 nan 0.000 0.518 5 D N 1.463 121.918 120.400 0.093 0.000 2.133 5 D HA -0.150 4.486 4.640 -0.007 0.000 0.192 5 D C 2.343 178.671 176.300 0.046 0.000 1.001 5 D CA 1.928 55.962 54.000 0.057 0.000 0.844 5 D CB -0.766 40.057 40.800 0.038 0.000 0.944 5 D HN 0.785 nan 8.370 nan 0.000 0.447 6 A N 0.901 123.752 122.820 0.053 0.000 1.883 6 A HA -0.256 4.060 4.320 -0.007 0.000 0.217 6 A C 2.130 179.749 177.584 0.057 0.000 1.186 6 A CA 1.950 54.013 52.037 0.044 0.000 0.624 6 A CB -0.668 18.358 19.000 0.043 0.000 0.822 6 A HN 0.259 nan 8.150 nan 0.000 0.444 7 E N -1.007 119.258 120.200 0.109 0.000 2.058 7 E HA -0.221 4.125 4.350 -0.007 0.000 0.194 7 E C 2.334 178.964 176.600 0.051 0.000 0.997 7 E CA 1.300 57.794 56.400 0.157 0.000 0.801 7 E CB -0.184 29.723 29.700 0.345 0.000 0.746 7 E HN 0.600 nan 8.360 nan 0.000 0.450 8 R N 0.454 120.958 120.500 0.007 0.000 2.083 8 R HA -0.171 4.164 4.340 -0.007 0.000 0.237 8 R C 2.530 178.759 176.300 -0.119 0.000 1.137 8 R CA 1.767 57.779 56.100 -0.147 0.000 0.951 8 R CB -0.349 29.887 30.300 -0.107 0.000 0.851 8 R HN 0.023 nan 8.270 nan 0.000 0.434 9 S N -0.472 115.197 115.700 -0.052 0.000 2.368 9 S HA -0.124 4.341 4.470 -0.007 0.000 0.225 9 S C 1.899 176.476 174.600 -0.038 0.000 1.030 9 S CA 1.216 59.392 58.200 -0.041 0.000 0.999 9 S CB -0.234 62.956 63.200 -0.017 0.000 0.844 9 S HN 0.560 nan 8.310 nan 0.000 0.459 10 A N 1.000 123.808 122.820 -0.021 0.000 1.902 10 A HA -0.021 4.295 4.320 -0.007 0.000 0.217 10 A C 2.075 179.645 177.584 -0.023 0.000 1.181 10 A CA 1.479 53.511 52.037 -0.008 0.000 0.623 10 A CB -0.685 18.328 19.000 0.021 0.000 0.818 10 A HN 0.595 nan 8.150 nan 0.000 0.443 11 I N -0.754 119.777 120.570 -0.066 0.000 2.202 11 I HA -0.184 3.982 4.170 -0.007 0.000 0.242 11 I C 2.380 178.409 176.117 -0.147 0.000 1.091 11 I CA 0.997 62.212 61.300 -0.142 0.000 1.368 11 I CB -0.263 37.530 38.000 -0.346 0.000 1.058 11 I HN 0.148 nan 8.210 nan 0.000 0.410 12 V N 0.952 120.777 119.914 -0.149 0.000 2.295 12 V HA -0.245 3.871 4.120 -0.007 0.000 0.246 12 V C 2.582 178.670 176.094 -0.010 0.000 1.049 12 V CA 2.275 64.525 62.300 -0.084 0.000 1.024 12 V CB -1.507 30.259 31.823 -0.095 0.000 0.648 12 V HN 0.588 nan 8.190 nan 0.000 0.447 13 G N -0.184 108.601 108.800 -0.024 0.000 2.446 13 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.217 13 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.217 13 G C 1.593 176.485 174.900 -0.012 0.000 1.168 13 G CA 1.274 46.366 45.100 -0.014 0.000 0.771 13 G HN 0.448 nan 8.290 nan 0.000 0.551 14 L N -0.572 120.641 121.223 -0.015 0.000 2.056 14 L HA 0.093 4.429 4.340 -0.007 0.000 0.207 14 L C 2.371 179.215 176.870 -0.043 0.000 1.078 14 L CA 1.569 56.382 54.840 -0.046 0.000 0.749 14 L CB -0.586 41.420 42.059 -0.088 0.000 0.901 14 L HN 0.474 nan 8.230 nan 0.000 0.433 15 W N 0.279 121.460 121.300 -0.199 0.000 2.388 15 W HA -0.119 4.538 4.660 -0.005 0.000 0.294 15 W C 1.969 178.421 176.519 -0.112 0.000 1.212 15 W CA 1.209 58.454 57.345 -0.167 0.000 1.271 15 W CB -0.275 29.085 29.460 -0.167 0.000 1.126 15 W HN 0.394 nan 8.180 nan 0.000 0.535 16 G N 0.682 109.501 108.800 0.033 0.000 2.432 16 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.219 16 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.219 16 G C 1.491 176.330 174.900 -0.102 0.000 1.135 16 G CA 0.750 45.830 45.100 -0.035 0.000 0.767 16 G HN 0.233 nan 8.290 nan 0.000 0.550 17 K N -0.098 120.232 120.400 -0.117 0.000 2.426 17 K HA 0.237 4.553 4.320 -0.007 0.000 0.193 17 K C 0.791 177.289 176.600 -0.171 0.000 1.028 17 K CA -0.046 56.170 56.287 -0.119 0.000 1.047 17 K CB 0.147 32.594 32.500 -0.089 0.000 0.821 17 K HN 0.559 nan 8.250 nan 0.000 0.513 18 I N -2.608 117.803 120.570 -0.264 0.000 2.562 18 I HA 0.321 4.487 4.170 -0.007 0.000 0.301 18 I C -0.365 175.548 176.117 -0.340 0.000 1.003 18 I CA -0.895 60.216 61.300 -0.315 0.000 1.127 18 I CB 2.044 39.800 38.000 -0.407 0.000 1.304 18 I HN -0.288 nan 8.210 nan 0.000 0.446 19 S N 3.888 119.432 115.700 -0.261 0.000 2.411 19 S HA 0.267 4.733 4.470 -0.007 0.000 0.294 19 S C 0.847 175.281 174.600 -0.276 0.000 1.115 19 S CA -0.638 57.425 58.200 -0.228 0.000 1.071 19 S CB 1.130 64.246 63.200 -0.140 0.000 0.967 19 S HN 0.579 nan 8.310 nan 0.000 0.488 20 V N 4.694 124.403 119.914 -0.342 0.000 2.490 20 V HA -0.099 4.016 4.120 -0.007 0.000 0.250 20 V C 1.868 177.797 176.094 -0.274 0.000 1.061 20 V CA 1.906 63.968 62.300 -0.397 0.000 1.064 20 V CB -0.414 31.094 31.823 -0.525 0.000 0.670 20 V HN 0.810 nan 8.190 nan 0.000 0.461 21 D N -0.709 119.599 120.400 -0.154 0.000 2.310 21 D HA -0.153 4.483 4.640 -0.007 0.000 0.212 21 D C 2.020 178.281 176.300 -0.064 0.000 0.965 21 D CA 1.067 55.033 54.000 -0.057 0.000 0.879 21 D CB 0.287 41.098 40.800 0.019 0.000 0.921 21 D HN 0.631 nan 8.370 nan 0.000 0.510 22 E N 0.193 120.335 120.200 -0.096 0.000 2.132 22 E HA -0.057 4.289 4.350 -0.007 0.000 0.193 22 E C 2.092 178.634 176.600 -0.096 0.000 0.951 22 E CA -0.064 56.285 56.400 -0.085 0.000 0.843 22 E CB 0.379 30.026 29.700 -0.089 0.000 0.807 22 E HN -0.041 nan 8.360 nan 0.000 0.467 23 I N 1.591 122.082 120.570 -0.131 0.000 2.315 23 I HA -0.103 4.063 4.170 -0.007 0.000 0.248 23 I C 2.521 178.583 176.117 -0.092 0.000 1.117 23 I CA 1.385 62.612 61.300 -0.123 0.000 1.404 23 I CB -1.642 36.259 38.000 -0.165 0.000 1.071 23 I HN 0.230 nan 8.210 nan 0.000 0.419 24 G N 2.423 111.160 108.800 -0.105 0.000 2.480 24 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.216 24 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.216 24 G C -0.447 174.418 174.900 -0.057 0.000 1.200 24 G CA 0.731 45.785 45.100 -0.078 0.000 0.782 24 G HN 0.301 nan 8.290 nan 0.000 0.554 25 P HA -0.075 nan 4.420 nan 0.000 0.216 25 P C 1.910 179.179 177.300 -0.050 0.000 1.150 25 P CA 1.288 64.364 63.100 -0.040 0.000 0.837 25 P CB -0.063 31.622 31.700 -0.025 0.000 0.786 26 Q N -0.696 119.073 119.800 -0.053 0.000 2.084 26 Q HA -0.118 4.218 4.340 -0.007 0.000 0.202 26 Q C 2.262 178.230 176.000 -0.054 0.000 0.978 26 Q CA 1.686 57.457 55.803 -0.053 0.000 0.844 26 Q CB -0.732 27.972 28.738 -0.057 0.000 0.898 26 Q HN 0.174 nan 8.270 nan 0.000 0.426 27 A N 0.690 123.481 122.820 -0.048 0.000 1.898 27 A HA -0.164 4.152 4.320 -0.007 0.000 0.216 27 A C 2.015 179.568 177.584 -0.051 0.000 1.181 27 A CA 1.091 53.106 52.037 -0.037 0.000 0.620 27 A CB -0.502 18.492 19.000 -0.011 0.000 0.819 27 A HN 0.324 nan 8.150 nan 0.000 0.442 28 L N -0.407 120.775 121.223 -0.069 0.000 2.072 28 L HA 0.063 4.399 4.340 -0.007 0.000 0.205 28 L C 2.704 179.485 176.870 -0.148 0.000 1.079 28 L CA 1.955 56.727 54.840 -0.113 0.000 0.752 28 L CB -0.849 41.126 42.059 -0.140 0.000 0.906 28 L HN 0.335 nan 8.230 nan 0.000 0.436 29 A N -0.323 122.424 122.820 -0.120 0.000 1.892 29 A HA -0.303 4.012 4.320 -0.007 0.000 0.218 29 A C 2.551 180.075 177.584 -0.101 0.000 1.188 29 A CA 2.144 54.115 52.037 -0.109 0.000 0.631 29 A CB -0.706 18.249 19.000 -0.075 0.000 0.822 29 A HN 0.488 nan 8.150 nan 0.000 0.447 30 R N -1.076 119.373 120.500 -0.084 0.000 2.081 30 R HA -0.126 4.210 4.340 -0.007 0.000 0.235 30 R C 2.099 178.339 176.300 -0.099 0.000 1.131 30 R CA 1.552 57.606 56.100 -0.077 0.000 0.960 30 R CB -0.418 29.848 30.300 -0.056 0.000 0.856 30 R HN 0.467 nan 8.270 nan 0.000 0.436 31 L N 0.786 121.946 121.223 -0.105 0.000 1.989 31 L HA -0.178 4.158 4.340 -0.007 0.000 0.211 31 L C 1.825 178.579 176.870 -0.193 0.000 1.071 31 L CA 1.727 56.489 54.840 -0.130 0.000 0.749 31 L CB -0.565 41.438 42.059 -0.093 0.000 0.890 31 L HN 0.174 nan 8.230 nan 0.000 0.431 32 L N -0.839 120.278 121.223 -0.177 0.000 2.265 32 L HA -0.169 4.167 4.340 -0.007 0.000 0.215 32 L C 2.244 179.008 176.870 -0.177 0.000 1.117 32 L CA 1.613 56.346 54.840 -0.177 0.000 0.782 32 L CB -0.578 41.387 42.059 -0.156 0.000 0.914 32 L HN 0.306 nan 8.230 nan 0.000 0.441 33 I N -2.595 117.881 120.570 -0.156 0.000 2.556 33 I HA -0.105 4.061 4.170 -0.007 0.000 0.251 33 I C 2.020 178.042 176.117 -0.158 0.000 1.105 33 I CA 0.281 61.503 61.300 -0.129 0.000 1.436 33 I CB 0.045 37.993 38.000 -0.088 0.000 1.139 33 I HN -0.097 nan 8.210 nan 0.000 0.438 34 V N -0.660 119.152 119.914 -0.171 0.000 2.591 34 V HA -0.043 4.073 4.120 -0.007 0.000 0.249 34 V C 0.847 176.753 176.094 -0.312 0.000 1.053 34 V CA 1.114 63.315 62.300 -0.166 0.000 1.068 34 V CB -0.128 31.631 31.823 -0.107 0.000 0.689 34 V HN 0.228 nan 8.190 nan 0.000 0.462 35 S N 1.039 116.435 115.700 -0.506 0.000 2.078 35 S HA 0.292 4.757 4.470 -0.007 0.000 0.168 35 S C -1.754 172.092 174.600 -1.258 0.000 1.542 35 S CA -0.714 56.784 58.200 -1.170 0.000 1.223 35 S CB 1.055 63.753 63.200 -0.837 0.000 1.152 35 S HN 0.403 nan 8.310 nan 0.000 0.452 36 P HA -0.022 nan 4.420 nan 0.000 0.233 36 P C 1.095 178.268 177.300 -0.213 0.000 1.167 36 P CA 0.340 63.211 63.100 -0.382 0.000 0.770 36 P CB -0.262 31.336 31.700 -0.170 0.000 0.837 37 W N 1.092 122.403 121.300 0.018 0.000 2.468 37 W HA -0.097 4.559 4.660 -0.008 0.000 0.262 37 W C 1.524 178.061 176.519 0.030 0.000 1.241 37 W CA 1.508 58.858 57.345 0.009 0.000 1.232 37 W CB -2.533 26.928 29.460 0.001 0.000 1.124 37 W HN -0.051 nan 8.180 nan 0.000 0.597 38 T N -1.811 112.673 114.554 -0.116 0.000 3.035 38 T HA -0.141 4.205 4.350 -0.007 0.000 0.268 38 T C 1.514 176.331 174.700 0.196 0.000 1.109 38 T CA 1.321 63.491 62.100 0.117 0.000 1.119 38 T CB -0.512 68.375 68.868 0.031 0.000 0.900 38 T HN 0.442 nan 8.240 nan 0.000 0.503 39 Q N 1.174 121.023 119.800 0.082 0.000 2.291 39 Q HA -0.111 4.224 4.340 -0.007 0.000 0.206 39 Q C 2.419 178.458 176.000 0.066 0.000 0.976 39 Q CA 1.264 57.134 55.803 0.111 0.000 0.875 39 Q CB -0.344 28.419 28.738 0.041 0.000 0.927 39 Q HN 0.789 nan 8.270 nan 0.000 0.450 40 R N -0.152 120.330 120.500 -0.029 0.000 2.249 40 R HA -0.152 4.184 4.340 -0.007 0.000 0.230 40 R C 1.079 177.175 176.300 -0.339 0.000 1.121 40 R CA 1.528 57.518 56.100 -0.183 0.000 0.997 40 R CB -0.195 29.964 30.300 -0.235 0.000 0.867 40 R HN 0.363 nan 8.270 nan 0.000 0.465 41 H N -1.200 117.798 119.070 -0.120 0.000 2.575 41 H HA 0.126 4.678 4.556 -0.007 0.000 0.267 41 H C 0.109 174.987 175.328 -0.751 0.000 0.966 41 H CA 0.374 56.161 56.048 -0.436 0.000 1.165 41 H CB 0.418 29.802 29.762 -0.630 0.000 1.433 41 H HN 0.264 nan 8.280 nan 0.000 0.544 42 F N 0.626 120.537 119.950 -0.064 0.000 2.735 42 F HA 0.093 4.616 4.527 -0.008 0.000 0.308 42 F C 2.015 177.850 175.800 0.058 0.000 1.112 42 F CA -0.142 57.752 58.000 -0.176 0.000 1.235 42 F CB 0.455 39.196 39.000 -0.433 0.000 1.027 42 F HN -0.011 nan 8.300 nan 0.000 0.528 43 S N -1.008 114.792 115.700 0.166 0.000 2.442 43 S HA -0.190 4.276 4.470 -0.007 0.000 0.236 43 S C 1.985 176.694 174.600 0.181 0.000 1.007 43 S CA 1.609 59.897 58.200 0.147 0.000 0.965 43 S CB -1.060 62.185 63.200 0.074 0.000 0.773 43 S HN 0.462 nan 8.310 nan 0.000 0.504 44 T N -2.292 112.410 114.554 0.246 0.000 3.088 44 T HA 0.201 4.546 4.350 -0.007 0.000 0.259 44 T C 0.910 175.747 174.700 0.228 0.000 1.122 44 T CA 0.052 62.275 62.100 0.205 0.000 1.095 44 T CB -0.671 68.293 68.868 0.160 0.000 0.930 44 T HN 0.311 nan 8.240 nan 0.000 0.508 45 F N 2.380 122.394 119.950 0.106 0.000 2.804 45 F HA 0.467 4.990 4.527 -0.007 0.000 0.303 45 F C 1.880 177.725 175.800 0.075 0.000 1.154 45 F CA -0.084 57.985 58.000 0.116 0.000 1.401 45 F CB -0.396 38.721 39.000 0.194 0.000 1.106 45 F HN 0.571 nan 8.300 nan 0.000 0.568 46 G N 0.282 109.197 108.800 0.192 0.000 2.659 46 G HA2 -0.226 3.729 3.960 -0.007 0.000 0.214 46 G HA3 -0.226 3.729 3.960 -0.007 0.000 0.214 46 G C -0.754 174.204 174.900 0.097 0.000 1.191 46 G CA -0.497 44.669 45.100 0.110 0.000 1.141 46 G HN 0.240 nan 8.290 nan 0.000 0.581 47 N N 1.321 120.067 118.700 0.077 0.000 2.422 47 N HA 0.669 5.405 4.740 -0.007 0.000 0.266 47 N C 0.444 175.986 175.510 0.054 0.000 1.007 47 N CA -0.376 52.708 53.050 0.056 0.000 0.941 47 N CB 0.780 39.290 38.487 0.039 0.000 1.115 47 N HN 0.591 nan 8.380 nan 0.000 0.492 48 L N 2.103 123.354 121.223 0.047 0.000 3.519 48 L HA 0.146 4.482 4.340 -0.007 0.000 0.323 48 L C 1.524 178.406 176.870 0.019 0.000 1.289 48 L CA -0.111 54.748 54.840 0.032 0.000 1.039 48 L CB 0.063 42.148 42.059 0.045 0.000 1.438 48 L HN 0.484 nan 8.230 nan 0.000 0.619 49 S N -0.403 115.308 115.700 0.020 0.000 2.353 49 S HA -0.100 4.366 4.470 -0.007 0.000 0.222 49 S C 1.148 175.751 174.600 0.006 0.000 1.035 49 S CA 1.514 59.722 58.200 0.014 0.000 1.025 49 S CB -0.706 62.503 63.200 0.015 0.000 0.902 49 S HN 0.533 nan 8.310 nan 0.000 0.440 50 T N -1.925 112.631 114.554 0.003 0.000 2.940 50 T HA 0.571 4.917 4.350 -0.007 0.000 0.288 50 T C -2.558 172.136 174.700 -0.010 0.000 1.045 50 T CA -2.076 60.022 62.100 -0.003 0.000 1.018 50 T CB 1.408 70.275 68.868 -0.001 0.000 1.151 50 T HN -0.141 nan 8.240 nan 0.000 0.529 51 P HA -0.058 nan 4.420 nan 0.000 0.215 51 P C 1.723 179.011 177.300 -0.019 0.000 1.153 51 P CA 1.666 64.752 63.100 -0.023 0.000 0.853 51 P CB -0.377 31.309 31.700 -0.024 0.000 0.788 52 A N 0.458 123.271 122.820 -0.013 0.000 1.859 52 A HA -0.242 4.074 4.320 -0.007 0.000 0.217 52 A C 2.399 179.979 177.584 -0.006 0.000 1.198 52 A CA 2.840 54.871 52.037 -0.009 0.000 0.629 52 A CB -1.767 17.230 19.000 -0.005 0.000 0.830 52 A HN 0.200 nan 8.150 nan 0.000 0.446 53 A N -0.236 122.583 122.820 -0.002 0.000 1.896 53 A HA -0.249 4.067 4.320 -0.007 0.000 0.220 53 A C 2.162 179.747 177.584 0.003 0.000 1.206 53 A CA 2.075 54.115 52.037 0.004 0.000 0.647 53 A CB -0.840 18.166 19.000 0.009 0.000 0.828 53 A HN 0.569 nan 8.150 nan 0.000 0.455 54 I N -1.165 119.400 120.570 -0.009 0.000 2.179 54 I HA -0.304 3.862 4.170 -0.007 0.000 0.242 54 I C 2.782 178.885 176.117 -0.023 0.000 1.088 54 I CA 1.776 63.064 61.300 -0.020 0.000 1.357 54 I CB -0.291 37.683 38.000 -0.043 0.000 1.051 54 I HN 0.347 nan 8.210 nan 0.000 0.409 55 M N -0.040 119.546 119.600 -0.024 0.000 2.279 55 M HA -0.102 4.373 4.480 -0.007 0.000 0.264 55 M C 1.905 178.196 176.300 -0.014 0.000 1.062 55 M CA 1.715 57.000 55.300 -0.025 0.000 1.099 55 M CB -0.484 32.100 32.600 -0.026 0.000 1.394 55 M HN 0.365 nan 8.290 nan 0.000 0.426 56 G N -0.535 108.261 108.800 -0.005 0.000 3.088 56 G HA2 -0.034 3.921 3.960 -0.007 0.000 0.217 56 G HA3 -0.034 3.921 3.960 -0.007 0.000 0.217 56 G C 0.259 175.167 174.900 0.013 0.000 1.159 56 G CA -0.325 44.776 45.100 0.002 0.000 0.760 56 G HN 0.282 nan 8.290 nan 0.000 0.550 57 N N 1.735 120.446 118.700 0.018 0.000 2.427 57 N HA 0.078 4.814 4.740 -0.007 0.000 0.269 57 N C -1.243 174.300 175.510 0.055 0.000 1.235 57 N CA -1.307 51.768 53.050 0.041 0.000 0.934 57 N CB 2.007 40.526 38.487 0.052 0.000 1.121 57 N HN 0.030 nan 8.380 nan 0.000 0.480 58 P HA -0.015 nan 4.420 nan 0.000 0.229 58 P C 0.744 178.101 177.300 0.094 0.000 1.160 58 P CA 0.513 63.648 63.100 0.059 0.000 0.777 58 P CB 0.317 32.041 31.700 0.039 0.000 0.814 59 A N 0.433 123.329 122.820 0.127 0.000 1.854 59 A HA -0.074 4.242 4.320 -0.007 0.000 0.214 59 A C 2.415 180.247 177.584 0.414 0.000 1.192 59 A CA 1.540 53.708 52.037 0.218 0.000 0.611 59 A CB -1.581 17.525 19.000 0.177 0.000 0.832 59 A HN 0.009 nan 8.150 nan 0.000 0.442 60 V N 0.219 120.318 119.914 0.307 0.000 2.324 60 V HA -0.314 3.801 4.120 -0.007 0.000 0.250 60 V C 3.048 179.194 176.094 0.087 0.000 1.060 60 V CA 2.125 64.480 62.300 0.092 0.000 1.042 60 V CB -1.327 30.462 31.823 -0.055 0.000 0.650 60 V HN 0.629 nan 8.190 nan 0.000 0.450 61 A N -0.460 122.413 122.820 0.087 0.000 1.858 61 A HA -0.278 4.038 4.320 -0.007 0.000 0.216 61 A C 2.364 180.007 177.584 0.099 0.000 1.190 61 A CA 2.250 54.325 52.037 0.063 0.000 0.617 61 A CB -0.524 18.502 19.000 0.043 0.000 0.827 61 A HN 0.509 nan 8.150 nan 0.000 0.443 62 K N -1.486 119.001 120.400 0.145 0.000 2.057 62 K HA -0.246 4.070 4.320 -0.007 0.000 0.207 62 K C 2.039 178.770 176.600 0.218 0.000 1.049 62 K CA 1.827 58.209 56.287 0.158 0.000 0.931 62 K CB -0.284 32.301 32.500 0.141 0.000 0.714 62 K HN 0.691 nan 8.250 nan 0.000 0.440 63 H N -0.549 118.659 119.070 0.230 0.000 2.457 63 H HA 0.023 4.575 4.556 -0.007 0.000 0.294 63 H C 1.722 177.137 175.328 0.145 0.000 1.064 63 H CA 1.714 57.917 56.048 0.257 0.000 1.330 63 H CB -0.263 29.747 29.762 0.415 0.000 1.395 63 H HN 0.336 nan 8.280 nan 0.000 0.541 64 G N 0.588 109.412 108.800 0.040 0.000 2.433 64 G HA2 -0.264 3.691 3.960 -0.007 0.000 0.216 64 G HA3 -0.264 3.691 3.960 -0.007 0.000 0.216 64 G C 1.597 176.461 174.900 -0.060 0.000 1.186 64 G CA 0.700 45.770 45.100 -0.049 0.000 0.779 64 G HN 0.372 nan 8.290 nan 0.000 0.543 65 K N -0.046 120.352 120.400 -0.003 0.000 2.147 65 K HA -0.073 4.243 4.320 -0.007 0.000 0.205 65 K C 2.730 179.376 176.600 0.077 0.000 1.049 65 K CA 1.464 57.755 56.287 0.007 0.000 0.936 65 K CB -0.249 32.312 32.500 0.102 0.000 0.722 65 K HN 0.258 nan 8.250 nan 0.000 0.446 66 T N 0.988 115.576 114.554 0.056 0.000 2.746 66 T HA -0.108 4.238 4.350 -0.007 0.000 0.267 66 T C 2.014 176.711 174.700 -0.006 0.000 1.039 66 T CA 1.098 63.234 62.100 0.059 0.000 1.142 66 T CB -0.176 68.708 68.868 0.027 0.000 0.866 66 T HN -0.047 nan 8.240 nan 0.000 0.444 67 V N 1.730 121.550 119.914 -0.157 0.000 2.295 67 V HA -0.173 3.943 4.120 -0.007 0.000 0.246 67 V C 2.597 178.717 176.094 0.044 0.000 1.049 67 V CA 1.443 63.699 62.300 -0.074 0.000 1.024 67 V CB -0.519 31.253 31.823 -0.086 0.000 0.648 67 V HN 0.451 nan 8.190 nan 0.000 0.447 68 M N -1.064 118.548 119.600 0.021 0.000 2.175 68 M HA -0.100 4.376 4.480 -0.007 0.000 0.264 68 M C 2.202 178.622 176.300 0.201 0.000 1.063 68 M CA 1.608 56.974 55.300 0.111 0.000 1.119 68 M CB -1.308 31.245 32.600 -0.079 0.000 1.377 68 M HN 0.448 nan 8.290 nan 0.000 0.415 69 H N -0.382 118.812 119.070 0.207 0.000 2.457 69 H HA 0.019 4.570 4.556 -0.007 0.000 0.294 69 H C 2.177 177.629 175.328 0.206 0.000 1.064 69 H CA 1.416 57.590 56.048 0.209 0.000 1.330 69 H CB -0.679 29.160 29.762 0.128 0.000 1.395 69 H HN 0.417 nan 8.280 nan 0.000 0.541 70 G N 0.913 109.878 108.800 0.275 0.000 2.442 70 G HA2 -0.189 3.767 3.960 -0.007 0.000 0.219 70 G HA3 -0.189 3.767 3.960 -0.007 0.000 0.219 70 G C 1.758 176.832 174.900 0.290 0.000 1.141 70 G CA 0.477 45.726 45.100 0.248 0.000 0.763 70 G HN 0.326 nan 8.290 nan 0.000 0.554 71 L N 0.138 121.519 121.223 0.264 0.000 2.395 71 L HA 0.069 4.405 4.340 -0.007 0.000 0.218 71 L C 2.143 179.057 176.870 0.072 0.000 1.130 71 L CA 0.220 55.177 54.840 0.194 0.000 0.826 71 L CB -0.270 41.889 42.059 0.167 0.000 0.941 71 L HN 0.015 nan 8.230 nan 0.000 0.451 72 D N 1.214 121.751 120.400 0.229 0.000 2.149 72 D HA -0.204 4.432 4.640 -0.007 0.000 0.194 72 D C 2.272 178.601 176.300 0.047 0.000 1.001 72 D CA 1.269 55.391 54.000 0.204 0.000 0.849 72 D CB 0.030 41.036 40.800 0.343 0.000 0.939 72 D HN 0.421 nan 8.370 nan 0.000 0.449 73 R N 0.355 120.888 120.500 0.055 0.000 2.153 73 R HA 0.210 4.545 4.340 -0.007 0.000 0.218 73 R C 2.116 178.376 176.300 -0.067 0.000 1.072 73 R CA 0.977 57.060 56.100 -0.027 0.000 0.990 73 R CB -0.314 29.941 30.300 -0.074 0.000 0.889 73 R HN 0.047 nan 8.270 nan 0.000 0.452 74 A N 1.739 124.560 122.820 0.002 0.000 1.898 74 A HA -0.035 4.281 4.320 -0.007 0.000 0.216 74 A C 2.374 179.994 177.584 0.060 0.000 1.181 74 A CA 1.369 53.457 52.037 0.086 0.000 0.620 74 A CB -0.439 18.714 19.000 0.255 0.000 0.819 74 A HN 0.131 nan 8.150 nan 0.000 0.442 75 V N -0.149 119.687 119.914 -0.130 0.000 2.453 75 V HA -0.271 3.844 4.120 -0.007 0.000 0.247 75 V C 2.547 178.512 176.094 -0.215 0.000 1.048 75 V CA 1.983 64.064 62.300 -0.365 0.000 1.049 75 V CB -0.899 30.463 31.823 -0.768 0.000 0.672 75 V HN 0.609 nan 8.190 nan 0.000 0.457 76 Q N -0.035 119.686 119.800 -0.132 0.000 2.152 76 Q HA -0.163 4.172 4.340 -0.007 0.000 0.206 76 Q C 0.932 176.886 176.000 -0.077 0.000 0.985 76 Q CA 1.346 57.102 55.803 -0.078 0.000 0.863 76 Q CB 0.021 28.733 28.738 -0.043 0.000 0.904 76 Q HN 0.525 nan 8.270 nan 0.000 0.422 77 N N -0.619 118.036 118.700 -0.074 0.000 2.710 77 N HA 0.119 4.855 4.740 -0.007 0.000 0.244 77 N C -0.153 175.337 175.510 -0.033 0.000 1.321 77 N CA -0.020 52.996 53.050 -0.057 0.000 0.758 77 N CB 0.581 39.043 38.487 -0.042 0.000 1.284 77 N HN 0.062 nan 8.380 nan 0.000 0.530 78 L N 0.325 121.494 121.223 -0.089 0.000 2.353 78 L HA -0.048 4.287 4.340 -0.007 0.000 0.220 78 L C 0.376 177.346 176.870 0.167 0.000 1.133 78 L CA 1.035 55.815 54.840 -0.100 0.000 0.798 78 L CB 0.111 41.812 42.059 -0.596 0.000 0.922 78 L HN 0.276 nan 8.230 nan 0.000 0.445 79 D N -1.439 119.031 120.400 0.117 0.000 2.349 79 D HA -0.039 4.597 4.640 -0.007 0.000 0.214 79 D C 0.536 176.908 176.300 0.121 0.000 1.063 79 D CA 0.491 54.602 54.000 0.183 0.000 0.847 79 D CB 0.266 41.143 40.800 0.127 0.000 0.933 79 D HN 0.057 nan 8.370 nan 0.000 0.513 80 D N -0.628 119.820 120.400 0.081 0.000 2.760 80 D HA 0.197 4.833 4.640 -0.007 0.000 0.314 80 D C 1.372 177.678 176.300 0.010 0.000 1.464 80 D CA -0.106 53.915 54.000 0.035 0.000 0.797 80 D CB 0.090 40.891 40.800 0.001 0.000 1.149 80 D HN -0.004 nan 8.370 nan 0.000 0.455 81 I N 0.263 120.870 120.570 0.060 0.000 2.226 81 I HA -0.257 3.909 4.170 -0.007 0.000 0.245 81 I C 2.204 178.350 176.117 0.048 0.000 1.100 81 I CA 0.958 62.288 61.300 0.049 0.000 1.374 81 I CB 0.008 38.098 38.000 0.150 0.000 1.057 81 I HN 0.013 nan 8.210 nan 0.000 0.413 82 K N 0.876 121.312 120.400 0.060 0.000 2.044 82 K HA -0.226 4.089 4.320 -0.007 0.000 0.210 82 K C 1.710 178.329 176.600 0.031 0.000 1.049 82 K CA 2.199 58.519 56.287 0.056 0.000 0.927 82 K CB -0.381 32.144 32.500 0.042 0.000 0.713 82 K HN 0.429 nan 8.250 nan 0.000 0.443 83 N N -0.570 118.128 118.700 -0.003 0.000 2.409 83 N HA -0.059 4.676 4.740 -0.007 0.000 0.179 83 N C 1.342 176.803 175.510 -0.082 0.000 1.032 83 N CA 0.845 53.881 53.050 -0.023 0.000 0.898 83 N CB 0.192 38.668 38.487 -0.018 0.000 0.971 83 N HN 0.084 nan 8.380 nan 0.000 0.441 84 T N -0.418 114.027 114.554 -0.183 0.000 2.867 84 T HA -0.095 4.251 4.350 -0.007 0.000 0.268 84 T C 0.808 175.234 174.700 -0.456 0.000 1.057 84 T CA 1.135 63.003 62.100 -0.386 0.000 1.136 84 T CB -0.190 68.324 68.868 -0.590 0.000 0.874 84 T HN 0.371 nan 8.240 nan 0.000 0.466 85 Y N 0.267 120.548 120.300 -0.031 0.000 2.524 85 Y HA 0.274 4.819 4.550 -0.008 0.000 0.266 85 Y C 1.949 177.838 175.900 -0.019 0.000 1.180 85 Y CA -0.654 57.419 58.100 -0.045 0.000 1.244 85 Y CB 0.004 38.400 38.460 -0.106 0.000 1.125 85 Y HN -0.044 nan 8.280 nan 0.000 0.524 86 V N -0.179 119.789 119.914 0.090 0.000 2.252 86 V HA -0.350 3.766 4.120 -0.007 0.000 0.249 86 V C 2.102 178.242 176.094 0.077 0.000 1.056 86 V CA 2.713 65.059 62.300 0.077 0.000 1.022 86 V CB -0.927 30.925 31.823 0.047 0.000 0.641 86 V HN 0.462 nan 8.190 nan 0.000 0.445 87 T N 0.452 115.045 114.554 0.066 0.000 2.652 87 T HA -0.178 4.167 4.350 -0.007 0.000 0.267 87 T C 1.925 176.683 174.700 0.097 0.000 1.039 87 T CA 1.728 63.865 62.100 0.063 0.000 1.153 87 T CB -0.421 68.476 68.868 0.049 0.000 0.863 87 T HN 0.283 nan 8.240 nan 0.000 0.428 88 L N 0.915 122.230 121.223 0.154 0.000 2.079 88 L HA -0.146 4.189 4.340 -0.007 0.000 0.210 88 L C 2.956 179.992 176.870 0.276 0.000 1.081 88 L CA 1.230 56.214 54.840 0.240 0.000 0.752 88 L CB -0.637 41.580 42.059 0.262 0.000 0.896 88 L HN 0.317 nan 8.230 nan 0.000 0.433 89 S N -0.315 115.483 115.700 0.163 0.000 2.348 89 S HA -0.191 4.275 4.470 -0.007 0.000 0.221 89 S C 2.020 176.663 174.600 0.072 0.000 1.033 89 S CA 1.628 59.925 58.200 0.161 0.000 1.010 89 S CB -0.324 62.958 63.200 0.136 0.000 0.891 89 S HN 0.349 nan 8.310 nan 0.000 0.442 90 V N 1.279 121.203 119.914 0.017 0.000 2.626 90 V HA -0.067 4.049 4.120 -0.007 0.000 0.252 90 V C 2.100 178.127 176.094 -0.112 0.000 1.067 90 V CA 2.299 64.552 62.300 -0.079 0.000 1.081 90 V CB -0.677 31.126 31.823 -0.034 0.000 0.686 90 V HN 0.710 nan 8.190 nan 0.000 0.468 91 M N -0.058 119.522 119.600 -0.034 0.000 2.099 91 M HA -0.186 4.290 4.480 -0.007 0.000 0.262 91 M C 2.163 178.351 176.300 -0.186 0.000 1.067 91 M CA 2.499 57.736 55.300 -0.105 0.000 1.124 91 M CB -0.484 32.076 32.600 -0.067 0.000 1.353 91 M HN 0.524 nan 8.290 nan 0.000 0.410 92 H N -0.816 118.227 119.070 -0.045 0.000 2.456 92 H HA -0.102 4.450 4.556 -0.006 0.000 0.296 92 H C 2.438 177.691 175.328 -0.126 0.000 1.079 92 H CA 1.930 57.994 56.048 0.026 0.000 1.322 92 H CB -0.103 29.884 29.762 0.376 0.000 1.388 92 H HN 0.430 nan 8.280 nan 0.000 0.538 93 S N -0.122 115.382 115.700 -0.326 0.000 2.356 93 S HA -0.071 4.395 4.470 -0.007 0.000 0.219 93 S C 1.815 176.119 174.600 -0.493 0.000 1.036 93 S CA 0.955 58.712 58.200 -0.738 0.000 0.965 93 S CB 0.152 62.517 63.200 -1.393 0.000 0.864 93 S HN 0.477 nan 8.310 nan 0.000 0.471 94 E N -0.052 119.860 120.200 -0.480 0.000 2.307 94 E HA 0.106 4.452 4.350 -0.007 0.000 0.195 94 E C 1.916 178.052 176.600 -0.772 0.000 0.975 94 E CA 0.266 56.390 56.400 -0.461 0.000 0.878 94 E CB 0.166 29.744 29.700 -0.203 0.000 0.845 94 E HN 0.454 nan 8.360 nan 0.000 0.488 95 K N 0.694 120.696 120.400 -0.663 0.000 2.190 95 K HA 0.088 4.403 4.320 -0.007 0.000 0.202 95 K C 1.769 177.970 176.600 -0.665 0.000 1.045 95 K CA 0.305 56.268 56.287 -0.541 0.000 0.976 95 K CB 0.371 32.706 32.500 -0.276 0.000 0.849 95 K HN 0.002 nan 8.250 nan 0.000 0.468 96 L N -0.078 120.803 121.223 -0.570 0.000 2.463 96 L HA 0.254 4.590 4.340 -0.007 0.000 0.219 96 L C -0.134 176.674 176.870 -0.103 0.000 1.088 96 L CA -0.122 54.539 54.840 -0.299 0.000 0.849 96 L CB 0.030 41.907 42.059 -0.302 0.000 1.012 96 L HN 0.120 nan 8.230 nan 0.000 0.468 97 F N -0.448 119.523 119.950 0.035 0.000 3.027 97 F HA -0.198 4.325 4.527 -0.007 0.000 0.276 97 F C 0.091 176.007 175.800 0.192 0.000 0.967 97 F CA -0.399 57.667 58.000 0.110 0.000 0.929 97 F CB -1.982 37.081 39.000 0.105 0.000 0.873 97 F HN -0.191 nan 8.300 nan 0.000 0.787 98 V N 0.689 120.699 119.914 0.160 0.000 2.432 98 V HA 0.088 4.204 4.120 -0.007 0.000 0.271 98 V C 0.647 176.776 176.094 0.059 0.000 1.046 98 V CA -0.539 61.742 62.300 -0.031 0.000 0.945 98 V CB 1.300 32.981 31.823 -0.236 0.000 0.992 98 V HN 0.231 nan 8.190 nan 0.000 0.471 99 D N 8.787 129.213 120.400 0.042 0.000 2.451 99 D HA 0.032 4.667 4.640 -0.007 0.000 0.254 99 D C -1.032 175.022 176.300 -0.410 0.000 1.204 99 D CA -1.623 52.326 54.000 -0.086 0.000 0.896 99 D CB 1.548 42.342 40.800 -0.011 0.000 1.136 99 D HN 0.296 nan 8.370 nan 0.000 0.499 100 P HA -0.139 nan 4.420 nan 0.000 0.228 100 P C 0.824 177.806 177.300 -0.530 0.000 1.151 100 P CA 0.607 63.150 63.100 -0.928 0.000 0.770 100 P CB 0.370 31.595 31.700 -0.791 0.000 0.786 101 D N 0.161 120.377 120.400 -0.307 0.000 2.218 101 D HA -0.145 4.491 4.640 -0.007 0.000 0.204 101 D C 1.657 177.907 176.300 -0.082 0.000 0.976 101 D CA 0.880 54.797 54.000 -0.138 0.000 0.853 101 D CB -0.393 40.357 40.800 -0.084 0.000 0.939 101 D HN -0.056 nan 8.370 nan 0.000 0.481 102 N N -0.366 118.243 118.700 -0.151 0.000 2.364 102 N HA -0.131 4.605 4.740 -0.007 0.000 0.183 102 N C 1.240 176.730 175.510 -0.033 0.000 1.022 102 N CA 0.490 53.511 53.050 -0.048 0.000 0.883 102 N CB -0.248 38.231 38.487 -0.013 0.000 0.965 102 N HN 0.296 nan 8.380 nan 0.000 0.438 103 F N 1.509 121.436 119.950 -0.037 0.000 2.146 103 F HA -0.009 4.514 4.527 -0.008 0.000 0.298 103 F C 2.509 178.260 175.800 -0.081 0.000 1.096 103 F CA 0.551 58.495 58.000 -0.093 0.000 1.275 103 F CB -0.847 38.053 39.000 -0.167 0.000 1.008 103 F HN 0.029 nan 8.300 nan 0.000 0.480 104 R N 0.807 121.378 120.500 0.119 0.000 2.083 104 R HA -0.177 4.159 4.340 -0.007 0.000 0.237 104 R C 2.192 178.523 176.300 0.051 0.000 1.137 104 R CA 1.621 57.751 56.100 0.050 0.000 0.951 104 R CB -0.649 29.667 30.300 0.027 0.000 0.851 104 R HN 0.305 nan 8.270 nan 0.000 0.434 105 L N 0.682 121.946 121.223 0.068 0.000 2.083 105 L HA -0.198 4.138 4.340 -0.007 0.000 0.209 105 L C 2.523 179.420 176.870 0.045 0.000 1.083 105 L CA 0.615 55.495 54.840 0.067 0.000 0.752 105 L CB -0.438 41.682 42.059 0.101 0.000 0.899 105 L HN 0.283 nan 8.230 nan 0.000 0.433 106 L N 0.133 121.392 121.223 0.060 0.000 2.027 106 L HA -0.125 4.211 4.340 -0.007 0.000 0.206 106 L C 2.664 179.558 176.870 0.040 0.000 1.074 106 L CA 1.997 56.868 54.840 0.053 0.000 0.745 106 L CB -0.823 41.293 42.059 0.096 0.000 0.898 106 L HN 0.144 nan 8.230 nan 0.000 0.433 107 A N -0.599 122.237 122.820 0.027 0.000 1.892 107 A HA -0.271 4.045 4.320 -0.007 0.000 0.218 107 A C 2.019 179.612 177.584 0.015 0.000 1.188 107 A CA 2.111 54.142 52.037 -0.009 0.000 0.631 107 A CB -0.986 17.976 19.000 -0.063 0.000 0.822 107 A HN 0.552 nan 8.150 nan 0.000 0.447 108 D N -0.566 119.850 120.400 0.027 0.000 2.149 108 D HA -0.129 4.507 4.640 -0.007 0.000 0.198 108 D C 2.030 178.358 176.300 0.047 0.000 0.990 108 D CA 1.411 55.437 54.000 0.045 0.000 0.839 108 D CB -0.663 40.163 40.800 0.044 0.000 0.948 108 D HN 0.465 nan 8.370 nan 0.000 0.460 109 C N 0.420 119.738 119.300 0.031 0.000 2.429 109 C HA -0.048 4.408 4.460 -0.007 0.000 0.277 109 C C 2.859 177.866 174.990 0.029 0.000 1.262 109 C CA -0.108 58.920 59.018 0.016 0.000 1.733 109 C CB -0.929 26.808 27.740 -0.006 0.000 2.010 109 C HN 0.333 nan 8.230 nan 0.000 0.483 110 I N 0.733 121.337 120.570 0.058 0.000 2.163 110 I HA -0.258 3.908 4.170 -0.007 0.000 0.243 110 I C 2.575 178.779 176.117 0.145 0.000 1.085 110 I CA 1.919 63.283 61.300 0.108 0.000 1.347 110 I CB -0.895 37.213 38.000 0.179 0.000 1.044 110 I HN 0.330 nan 8.210 nan 0.000 0.408 111 T N 0.500 115.162 114.554 0.180 0.000 2.665 111 T HA -0.180 4.166 4.350 -0.007 0.000 0.268 111 T C 1.994 176.700 174.700 0.010 0.000 1.035 111 T CA 1.650 63.873 62.100 0.204 0.000 1.151 111 T CB -0.404 68.610 68.868 0.244 0.000 0.862 111 T HN 0.116 nan 8.240 nan 0.000 0.438 112 V N 0.877 120.805 119.914 0.024 0.000 2.332 112 V HA -0.228 3.888 4.120 -0.007 0.000 0.248 112 V C 2.841 178.893 176.094 -0.070 0.000 1.055 112 V CA 1.582 63.874 62.300 -0.013 0.000 1.038 112 V CB -0.799 31.027 31.823 0.005 0.000 0.651 112 V HN 0.634 nan 8.190 nan 0.000 0.450 113 C N -0.893 118.368 119.300 -0.065 0.000 2.429 113 C HA -0.092 4.364 4.460 -0.007 0.000 0.277 113 C C 2.750 177.641 174.990 -0.165 0.000 1.262 113 C CA 0.705 59.668 59.018 -0.092 0.000 1.733 113 C CB -0.842 26.859 27.740 -0.066 0.000 2.010 113 C HN 0.435 nan 8.230 nan 0.000 0.483 114 V N 1.329 121.103 119.914 -0.234 0.000 2.358 114 V HA -0.186 3.930 4.120 -0.007 0.000 0.246 114 V C 2.718 178.482 176.094 -0.550 0.000 1.047 114 V CA 2.156 64.213 62.300 -0.404 0.000 1.035 114 V CB -1.186 30.324 31.823 -0.522 0.000 0.658 114 V HN 0.592 nan 8.190 nan 0.000 0.452 115 A N 0.021 122.460 122.820 -0.636 0.000 1.877 115 A HA -0.145 4.171 4.320 -0.007 0.000 0.216 115 A C 2.420 179.908 177.584 -0.160 0.000 1.186 115 A CA 2.172 53.949 52.037 -0.432 0.000 0.620 115 A CB -0.820 18.077 19.000 -0.171 0.000 0.822 115 A HN 0.570 nan 8.150 nan 0.000 0.443 116 A N -0.373 122.368 122.820 -0.131 0.000 1.933 116 A HA -0.130 4.186 4.320 -0.007 0.000 0.218 116 A C 2.074 179.608 177.584 -0.082 0.000 1.175 116 A CA 2.353 54.345 52.037 -0.075 0.000 0.628 116 A CB -0.374 18.588 19.000 -0.063 0.000 0.814 116 A HN 0.437 nan 8.150 nan 0.000 0.444 117 K N 0.148 120.475 120.400 -0.121 0.000 2.001 117 K HA 0.030 4.346 4.320 -0.007 0.000 0.208 117 K C 1.596 178.140 176.600 -0.092 0.000 1.048 117 K CA 1.681 57.901 56.287 -0.111 0.000 0.932 117 K CB -0.555 31.859 32.500 -0.143 0.000 0.715 117 K HN 0.439 nan 8.250 nan 0.000 0.437 118 L N -0.821 120.339 121.223 -0.106 0.000 2.416 118 L HA 0.246 4.582 4.340 -0.007 0.000 0.216 118 L C 0.897 177.769 176.870 0.003 0.000 1.098 118 L CA 0.106 54.915 54.840 -0.052 0.000 0.840 118 L CB -0.316 41.716 42.059 -0.045 0.000 0.981 118 L HN 0.495 nan 8.230 nan 0.000 0.462 119 G N 0.467 109.274 108.800 0.012 0.000 2.795 119 G HA2 -0.186 3.770 3.960 -0.007 0.000 0.664 119 G HA3 -0.186 3.770 3.960 -0.007 0.000 0.664 119 G C -2.175 172.792 174.900 0.111 0.000 1.381 119 G CA -0.292 44.837 45.100 0.048 0.000 0.853 119 G HN 0.025 nan 8.290 nan 0.000 0.545 120 P HA 0.054 nan 4.420 nan 0.000 0.225 120 P C 1.705 179.049 177.300 0.074 0.000 1.156 120 P CA 2.155 65.317 63.100 0.104 0.000 0.787 120 P CB 0.077 31.817 31.700 0.068 0.000 0.802 121 A N 0.184 123.037 122.820 0.056 0.000 1.850 121 A HA -0.008 4.308 4.320 -0.007 0.000 0.212 121 A C 2.405 180.010 177.584 0.035 0.000 1.208 121 A CA 1.239 53.296 52.037 0.033 0.000 0.609 121 A CB -1.371 17.642 19.000 0.022 0.000 0.860 121 A HN -0.002 nan 8.150 nan 0.000 0.448 122 V N -1.430 118.515 119.914 0.052 0.000 2.295 122 V HA -0.147 3.969 4.120 -0.007 0.000 0.246 122 V C 1.504 177.663 176.094 0.109 0.000 1.049 122 V CA 1.500 63.835 62.300 0.058 0.000 1.024 122 V CB -0.736 31.116 31.823 0.048 0.000 0.648 122 V HN 0.526 nan 8.190 nan 0.000 0.447 123 F N 2.490 122.426 119.950 -0.024 0.000 2.606 123 F HA 0.372 4.895 4.527 -0.007 0.000 0.347 123 F C 1.098 176.904 175.800 0.010 0.000 1.207 123 F CA -1.038 56.952 58.000 -0.016 0.000 1.306 123 F CB -0.434 38.554 39.000 -0.020 0.000 1.657 123 F HN 0.156 nan 8.300 nan 0.000 0.606 124 S N 1.668 117.283 115.700 -0.142 0.000 2.617 124 S HA 0.464 4.930 4.470 -0.007 0.000 0.259 124 S C 1.541 175.983 174.600 -0.262 0.000 1.301 124 S CA -0.263 57.854 58.200 -0.139 0.000 0.984 124 S CB 1.151 64.302 63.200 -0.081 0.000 0.954 124 S HN 0.565 nan 8.310 nan 0.000 0.572 125 A N 0.562 123.291 122.820 -0.151 0.000 1.902 125 A HA -0.069 4.247 4.320 -0.007 0.000 0.217 125 A C 1.805 179.311 177.584 -0.131 0.000 1.181 125 A CA 1.647 53.603 52.037 -0.134 0.000 0.623 125 A CB -1.101 17.863 19.000 -0.061 0.000 0.818 125 A HN 0.859 nan 8.150 nan 0.000 0.443 126 D N -0.701 119.640 120.400 -0.098 0.000 2.144 126 D HA -0.070 4.565 4.640 -0.007 0.000 0.200 126 D C 1.985 178.239 176.300 -0.076 0.000 0.978 126 D CA 1.716 55.680 54.000 -0.060 0.000 0.833 126 D CB -0.535 40.246 40.800 -0.032 0.000 0.961 126 D HN 0.382 nan 8.370 nan 0.000 0.470 127 T N 0.648 115.112 114.554 -0.150 0.000 2.746 127 T HA -0.177 4.168 4.350 -0.007 0.000 0.267 127 T C 1.859 176.424 174.700 -0.227 0.000 1.039 127 T CA 1.092 63.092 62.100 -0.167 0.000 1.142 127 T CB -0.145 68.603 68.868 -0.201 0.000 0.866 127 T HN 0.212 nan 8.240 nan 0.000 0.444 128 Q N 0.437 119.916 119.800 -0.535 0.000 2.170 128 Q HA -0.165 4.171 4.340 -0.007 0.000 0.203 128 Q C 2.390 178.394 176.000 0.006 0.000 0.976 128 Q CA 1.171 56.722 55.803 -0.421 0.000 0.858 128 Q CB -0.033 28.382 28.738 -0.538 0.000 0.907 128 Q HN 0.439 nan 8.270 nan 0.000 0.433 129 E N 0.330 120.521 120.200 -0.015 0.000 2.051 129 E HA -0.195 4.151 4.350 -0.007 0.000 0.192 129 E C 1.753 178.435 176.600 0.138 0.000 0.991 129 E CA 1.327 57.760 56.400 0.055 0.000 0.799 129 E CB -0.182 29.535 29.700 0.029 0.000 0.748 129 E HN 0.424 nan 8.360 nan 0.000 0.449 130 A N 0.789 123.706 122.820 0.163 0.000 1.877 130 A HA -0.185 4.131 4.320 -0.007 0.000 0.216 130 A C 2.151 179.970 177.584 0.392 0.000 1.186 130 A CA 1.497 53.692 52.037 0.263 0.000 0.620 130 A CB -1.045 18.068 19.000 0.188 0.000 0.822 130 A HN 0.403 nan 8.150 nan 0.000 0.443 131 F N 0.601 120.671 119.950 0.201 0.000 2.134 131 F HA -0.180 4.343 4.527 -0.006 0.000 0.299 131 F C 2.453 178.465 175.800 0.353 0.000 1.097 131 F CA 2.078 60.263 58.000 0.309 0.000 1.264 131 F CB -0.627 38.598 39.000 0.377 0.000 1.001 131 F HN 0.359 nan 8.300 nan 0.000 0.479 132 Q N 0.929 120.862 119.800 0.223 0.000 2.050 132 Q HA -0.223 4.113 4.340 -0.007 0.000 0.202 132 Q C 2.313 178.359 176.000 0.076 0.000 0.980 132 Q CA 2.193 58.042 55.803 0.076 0.000 0.840 132 Q CB -0.506 28.292 28.738 0.100 0.000 0.898 132 Q HN 0.432 nan 8.270 nan 0.000 0.424 133 K N -0.949 119.548 120.400 0.161 0.000 2.032 133 K HA -0.197 4.118 4.320 -0.007 0.000 0.209 133 K C 1.959 178.719 176.600 0.267 0.000 1.048 133 K CA 1.516 57.894 56.287 0.151 0.000 0.927 133 K CB -0.463 32.151 32.500 0.190 0.000 0.712 133 K HN 0.309 nan 8.250 nan 0.000 0.441 134 F N 1.664 121.798 119.950 0.308 0.000 2.069 134 F HA -0.215 4.308 4.527 -0.008 0.000 0.298 134 F C 1.715 177.533 175.800 0.030 0.000 1.113 134 F CA 1.542 59.717 58.000 0.291 0.000 1.214 134 F CB -0.399 38.685 39.000 0.141 0.000 0.978 134 F HN -0.023 nan 8.300 nan 0.000 0.474 135 L N -0.004 121.069 121.223 -0.250 0.000 2.046 135 L HA -0.216 4.120 4.340 -0.007 0.000 0.208 135 L C 2.836 179.534 176.870 -0.288 0.000 1.077 135 L CA 1.234 55.823 54.840 -0.417 0.000 0.747 135 L CB -1.286 40.561 42.059 -0.353 0.000 0.896 135 L HN 0.294 nan 8.230 nan 0.000 0.432 136 A N -0.236 122.489 122.820 -0.159 0.000 1.908 136 A HA -0.171 4.144 4.320 -0.007 0.000 0.218 136 A C 2.326 179.829 177.584 -0.136 0.000 1.181 136 A CA 1.985 53.950 52.037 -0.120 0.000 0.627 136 A CB -0.880 18.075 19.000 -0.074 0.000 0.818 136 A HN 0.211 nan 8.150 nan 0.000 0.445 137 V N -0.352 119.488 119.914 -0.124 0.000 2.295 137 V HA -0.238 3.878 4.120 -0.007 0.000 0.246 137 V C 2.562 178.565 176.094 -0.151 0.000 1.049 137 V CA 2.015 64.259 62.300 -0.094 0.000 1.024 137 V CB -0.874 30.967 31.823 0.030 0.000 0.648 137 V HN 0.381 nan 8.190 nan 0.000 0.447 138 V N -0.398 119.331 119.914 -0.308 0.000 2.343 138 V HA -0.208 3.908 4.120 -0.007 0.000 0.247 138 V C 2.425 178.266 176.094 -0.422 0.000 1.051 138 V CA 1.768 63.824 62.300 -0.408 0.000 1.036 138 V CB -0.453 30.979 31.823 -0.651 0.000 0.654 138 V HN 0.404 nan 8.190 nan 0.000 0.451 139 V N -0.191 119.527 119.914 -0.327 0.000 2.343 139 V HA -0.264 3.852 4.120 -0.007 0.000 0.247 139 V C 2.707 178.698 176.094 -0.171 0.000 1.051 139 V CA 2.397 64.551 62.300 -0.243 0.000 1.036 139 V CB -0.654 31.097 31.823 -0.119 0.000 0.654 139 V HN 0.644 nan 8.190 nan 0.000 0.451 140 S N -0.007 115.615 115.700 -0.130 0.000 2.359 140 S HA -0.216 4.250 4.470 -0.007 0.000 0.224 140 S C 2.163 176.723 174.600 -0.067 0.000 1.035 140 S CA 1.787 59.940 58.200 -0.079 0.000 1.018 140 S CB -0.399 62.762 63.200 -0.065 0.000 0.876 140 S HN 0.613 nan 8.310 nan 0.000 0.448 141 A N 1.291 124.065 122.820 -0.077 0.000 1.908 141 A HA 0.002 4.318 4.320 -0.007 0.000 0.218 141 A C 2.247 179.796 177.584 -0.059 0.000 1.181 141 A CA 1.638 53.669 52.037 -0.010 0.000 0.627 141 A CB -0.872 18.204 19.000 0.126 0.000 0.818 141 A HN 0.595 nan 8.150 nan 0.000 0.445 142 L N -0.970 120.083 121.223 -0.283 0.000 2.201 142 L HA -0.060 4.276 4.340 -0.007 0.000 0.212 142 L C 2.479 179.316 176.870 -0.055 0.000 1.105 142 L CA 0.844 55.418 54.840 -0.443 0.000 0.775 142 L CB -0.296 41.011 42.059 -1.252 0.000 0.913 142 L HN 0.496 nan 8.230 nan 0.000 0.440 143 G N -1.233 107.581 108.800 0.024 0.000 3.042 143 G HA2 -0.097 3.859 3.960 -0.007 0.000 0.212 143 G HA3 -0.097 3.859 3.960 -0.007 0.000 0.212 143 G C 1.601 176.584 174.900 0.137 0.000 1.166 143 G CA -0.271 44.881 45.100 0.087 0.000 0.767 143 G HN 0.180 nan 8.290 nan 0.000 0.546 144 R N -0.205 120.355 120.500 0.100 0.000 2.115 144 R HA -0.012 4.324 4.340 -0.007 0.000 0.230 144 R C 1.634 177.953 176.300 0.031 0.000 1.111 144 R CA 0.987 57.126 56.100 0.065 0.000 0.976 144 R CB 0.144 30.481 30.300 0.063 0.000 0.870 144 R HN 0.176 nan 8.270 nan 0.000 0.445 145 Q N -0.543 119.294 119.800 0.062 0.000 2.246 145 Q HA 0.043 4.378 4.340 -0.007 0.000 0.202 145 Q C -0.820 174.988 176.000 -0.321 0.000 0.883 145 Q CA 0.114 55.866 55.803 -0.085 0.000 0.952 145 Q CB 0.516 29.275 28.738 0.035 0.000 1.078 145 Q HN 0.359 nan 8.270 nan 0.000 0.493 146 Y N 1.517 121.611 120.300 -0.344 0.000 2.537 146 Y HA 0.048 4.594 4.550 -0.007 0.000 0.339 146 Y C 0.929 176.521 175.900 -0.514 0.000 1.066 146 Y CA 0.308 58.245 58.100 -0.273 0.000 1.357 146 Y CB 0.403 38.806 38.460 -0.094 0.000 1.175 146 Y HN 0.079 nan 8.280 nan 0.000 0.525 147 H N 0.000 119.147 119.070 0.129 0.000 2.539 147 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 147 H CA 0.000 56.106 56.048 0.096 0.000 1.023 147 H CB 0.000 29.797 29.762 0.059 0.000 1.292 147 H HN 0.000 nan 8.280 nan 0.000 0.496