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 3mtx_1_B DATA FIRST_RESID 19 DATA SEQUENCE PGEWPTHTVc KEENLEIYYK ScDPQQDFAF SIDRcSDVTT HTFDIRAAMV DATA SEQUENCE LRQSIKELYA KVDLIINGKT VLSYSETLcG PGLSKLIFcG KKKGEHLYYE DATA SEQUENCE GPITLGIKEI PQRDYTITAR LTNEDRATVA cADFTVKNYL 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.294 177.300 -0.010 0.000 1.155 19 P CA 0.000 63.102 63.100 0.003 0.000 0.800 19 P CB 0.000 31.769 31.700 0.114 0.000 0.726 20 G N 0.857 109.620 108.800 -0.061 0.000 2.848 20 G HA2 -0.027 3.933 3.960 0.001 0.000 0.208 20 G HA3 -0.027 3.933 3.960 0.001 0.000 0.208 20 G C 1.142 175.981 174.900 -0.101 0.000 1.152 20 G CA 0.939 46.010 45.100 -0.049 0.000 0.789 20 G HN 0.455 nan 8.290 nan 0.000 0.531 21 E N -0.683 119.390 120.200 -0.212 0.000 2.460 21 E HA 0.125 4.476 4.350 0.001 0.000 0.200 21 E C 0.337 176.794 176.600 -0.237 0.000 1.011 21 E CA -0.699 55.544 56.400 -0.262 0.000 0.912 21 E CB 0.060 29.532 29.700 -0.379 0.000 0.953 21 E HN 0.521 nan 8.360 nan 0.000 0.494 22 W N 2.368 123.626 121.300 -0.069 0.000 2.158 22 W HA 0.180 4.840 4.660 0.000 0.000 0.339 22 W C -1.694 174.721 176.519 -0.175 0.000 1.294 22 W CA -2.040 55.250 57.345 -0.091 0.000 1.231 22 W CB 0.145 29.571 29.460 -0.057 0.000 1.143 22 W HN 0.018 nan 8.180 nan 0.000 0.571 23 P HA 0.096 nan 4.420 nan 0.000 0.274 23 P C -0.504 176.525 177.300 -0.451 0.000 1.231 23 P CA -0.211 62.748 63.100 -0.235 0.000 0.790 23 P CB 0.665 32.172 31.700 -0.322 0.000 0.951 24 T N 2.677 116.998 114.554 -0.389 0.000 2.743 24 T HA 0.215 4.566 4.350 0.001 0.000 0.293 24 T C 0.012 174.432 174.700 -0.467 0.000 0.945 24 T CA -0.186 61.684 62.100 -0.383 0.000 1.030 24 T CB -0.245 68.480 68.868 -0.239 0.000 0.912 24 T HN 0.304 nan 8.240 nan 0.000 0.483 25 H N 1.993 120.804 119.070 -0.433 0.000 2.473 25 H HA 0.264 4.821 4.556 0.001 0.000 0.327 25 H C 0.265 175.548 175.328 -0.075 0.000 1.105 25 H CA -0.375 55.451 56.048 -0.370 0.000 1.280 25 H CB 1.113 30.401 29.762 -0.790 0.000 1.450 25 H HN 0.436 nan 8.280 nan 0.000 0.492 26 T N 3.139 117.802 114.554 0.181 0.000 2.749 26 T HA 0.137 4.488 4.350 0.001 0.000 0.295 26 T C 1.496 176.261 174.700 0.108 0.000 0.936 26 T CA -0.385 61.819 62.100 0.173 0.000 1.060 26 T CB 0.864 69.833 68.868 0.167 0.000 0.904 26 T HN 0.332 nan 8.240 nan 0.000 0.500 27 V N 1.837 121.780 119.914 0.048 0.000 2.581 27 V HA 0.148 4.269 4.120 0.001 0.000 0.240 27 V C 0.758 176.858 176.094 0.010 0.000 1.054 27 V CA 0.475 62.867 62.300 0.153 0.000 1.076 27 V CB 0.385 32.417 31.823 0.348 0.000 0.748 27 V HN 0.855 nan 8.190 nan 0.000 0.474 28 c N 0.407 118.925 118.600 -0.137 0.000 2.609 28 c HA 0.655 5.226 4.570 0.001 0.000 0.313 28 c C -0.334 173.613 174.090 -0.238 0.000 1.175 28 c CA -1.286 54.953 56.329 -0.149 0.000 1.434 28 c CB 1.415 43.835 42.510 -0.150 0.000 2.005 28 c HN 0.464 nan 8.230 nan 0.000 0.471 29 K N 2.957 123.276 120.400 -0.135 0.000 2.761 29 K HA 0.348 4.668 4.320 0.001 0.000 0.257 29 K C -0.629 175.943 176.600 -0.047 0.000 1.053 29 K CA 0.075 56.301 56.287 -0.101 0.000 1.035 29 K CB 0.800 33.276 32.500 -0.039 0.000 1.267 29 K HN 0.985 nan 8.250 nan 0.000 0.505 30 E N 1.273 121.442 120.200 -0.050 0.000 2.431 30 E HA 0.382 4.732 4.350 0.001 0.000 0.268 30 E C 0.867 177.461 176.600 -0.010 0.000 0.953 30 E CA -0.523 55.863 56.400 -0.023 0.000 0.810 30 E CB 0.514 30.198 29.700 -0.027 0.000 1.369 30 E HN 0.220 nan 8.360 nan 0.000 0.440 31 E N 1.178 121.383 120.200 0.008 0.000 2.086 31 E HA -0.242 4.108 4.350 0.001 0.000 0.205 31 E C 1.117 177.745 176.600 0.047 0.000 1.027 31 E CA 2.296 58.714 56.400 0.030 0.000 0.830 31 E CB -0.878 28.842 29.700 0.032 0.000 0.751 31 E HN 0.532 nan 8.360 nan 0.000 0.456 32 N N -0.943 117.774 118.700 0.029 0.000 2.291 32 N HA 0.284 5.025 4.740 0.001 0.000 0.244 32 N C -1.068 174.394 175.510 -0.080 0.000 1.216 32 N CA -0.101 52.980 53.050 0.052 0.000 0.879 32 N CB 1.237 39.781 38.487 0.095 0.000 1.167 32 N HN 0.343 nan 8.380 nan 0.000 0.515 33 L N 0.902 122.052 121.223 -0.123 0.000 2.543 33 L HA 0.419 4.760 4.340 0.001 0.000 0.265 33 L C -1.473 175.275 176.870 -0.203 0.000 0.945 33 L CA -0.313 54.410 54.840 -0.196 0.000 0.869 33 L CB 1.759 43.736 42.059 -0.138 0.000 1.294 33 L HN -0.065 nan 8.230 nan 0.000 0.405 34 E N 6.007 126.048 120.200 -0.265 0.000 2.292 34 E HA 0.671 5.022 4.350 0.001 0.000 0.272 34 E C -1.346 175.032 176.600 -0.370 0.000 0.881 34 E CA -0.644 55.575 56.400 -0.302 0.000 0.754 34 E CB 2.971 32.581 29.700 -0.150 0.000 1.201 34 E HN 0.506 nan 8.360 nan 0.000 0.425 35 I N 2.681 122.926 120.570 -0.542 0.000 2.571 35 I HA 0.367 4.537 4.170 0.001 0.000 0.289 35 I C -1.410 174.412 176.117 -0.491 0.000 1.115 35 I CA -0.742 60.348 61.300 -0.350 0.000 1.045 35 I CB 1.165 39.079 38.000 -0.144 0.000 1.238 35 I HN 0.480 nan 8.210 nan 0.000 0.424 36 Y N 5.266 125.624 120.300 0.097 0.000 2.570 36 Y HA 0.655 5.205 4.550 0.001 0.000 0.345 36 Y C -0.576 175.408 175.900 0.140 0.000 1.014 36 Y CA -0.983 57.166 58.100 0.082 0.000 1.063 36 Y CB 1.980 40.430 38.460 -0.017 0.000 1.272 36 Y HN 0.475 nan 8.280 nan 0.000 0.477 37 Y N -0.774 119.585 120.300 0.098 0.000 2.553 37 Y HA 0.793 5.343 4.550 0.001 0.000 0.347 37 Y C -1.550 174.261 175.900 -0.149 0.000 1.019 37 Y CA -1.725 56.246 58.100 -0.214 0.000 1.032 37 Y CB 1.992 40.075 38.460 -0.629 0.000 1.284 37 Y HN 0.561 nan 8.280 nan 0.000 0.466 38 K N 2.178 122.513 120.400 -0.109 0.000 2.507 38 K HA 0.465 4.786 4.320 0.001 0.000 0.251 38 K C -1.058 175.561 176.600 0.032 0.000 0.943 38 K CA -0.747 55.488 56.287 -0.087 0.000 0.794 38 K CB 2.051 34.517 32.500 -0.056 0.000 1.188 38 K HN 0.874 nan 8.250 nan 0.000 0.428 39 S N 2.331 118.061 115.700 0.049 0.000 2.537 39 S HA 0.032 4.502 4.470 0.001 0.000 0.286 39 S C 0.855 175.586 174.600 0.220 0.000 1.299 39 S CA -0.558 57.721 58.200 0.131 0.000 1.067 39 S CB -0.142 62.993 63.200 -0.109 0.000 0.864 39 S HN 0.738 nan 8.310 nan 0.000 0.494 40 c N 2.573 121.283 118.600 0.183 0.000 2.780 40 c HA 0.397 4.968 4.570 0.001 0.000 0.287 40 c C 0.446 174.647 174.090 0.185 0.000 1.288 40 c CA -0.989 55.443 56.329 0.173 0.000 1.713 40 c CB -1.720 40.849 42.510 0.098 0.000 1.955 40 c HN 0.813 nan 8.230 nan 0.000 0.613 41 D N 2.803 123.328 120.400 0.208 0.000 2.316 41 D HA 0.232 4.872 4.640 0.001 0.000 0.245 41 D C -1.035 175.481 176.300 0.359 0.000 1.171 41 D CA -2.100 52.015 54.000 0.193 0.000 0.856 41 D CB 1.517 42.388 40.800 0.118 0.000 1.090 41 D HN 0.135 nan 8.370 nan 0.000 0.476 42 P HA -0.147 nan 4.420 nan 0.000 0.221 42 P C 1.178 178.702 177.300 0.374 0.000 1.150 42 P CA 0.939 64.211 63.100 0.287 0.000 0.800 42 P CB 0.423 32.188 31.700 0.108 0.000 0.787 43 Q N -0.212 119.759 119.800 0.285 0.000 2.096 43 Q HA -0.143 4.197 4.340 0.001 0.000 0.204 43 Q C 1.080 177.302 176.000 0.370 0.000 0.982 43 Q CA 1.263 57.216 55.803 0.250 0.000 0.850 43 Q CB -0.042 28.775 28.738 0.131 0.000 0.901 43 Q HN 0.547 nan 8.270 nan 0.000 0.422 44 Q N -1.265 118.710 119.800 0.292 0.000 2.702 44 Q HA 0.320 4.661 4.340 0.001 0.000 0.289 44 Q C -1.642 173.831 176.000 -0.879 0.000 0.923 44 Q CA -0.831 54.861 55.803 -0.185 0.000 0.787 44 Q CB 1.120 29.781 28.738 -0.128 0.000 1.476 44 Q HN -0.212 nan 8.270 nan 0.000 0.402 45 D N 0.176 119.753 120.400 -1.373 0.000 2.466 45 D HA 0.690 5.330 4.640 0.001 0.000 0.262 45 D C -0.946 175.174 176.300 -0.301 0.000 1.177 45 D CA -0.119 53.299 54.000 -0.970 0.000 1.035 45 D CB 0.919 41.171 40.800 -0.914 0.000 1.105 45 D HN 0.458 nan 8.370 nan 0.000 0.551 46 F N -1.533 118.276 119.950 -0.234 0.000 2.685 46 F HA 0.761 5.289 4.527 0.001 0.000 0.315 46 F C -1.420 174.340 175.800 -0.067 0.000 1.126 46 F CA -1.391 56.516 58.000 -0.155 0.000 0.950 46 F CB 0.912 39.817 39.000 -0.158 0.000 1.360 46 F HN 0.259 nan 8.300 nan 0.000 0.469 47 A N 1.772 124.691 122.820 0.166 0.000 2.317 47 A HA 0.811 5.131 4.320 0.001 0.000 0.327 47 A C -1.878 175.891 177.584 0.309 0.000 1.178 47 A CA -0.558 51.547 52.037 0.113 0.000 0.817 47 A CB 0.696 19.743 19.000 0.078 0.000 1.189 47 A HN 0.974 nan 8.150 nan 0.000 0.489 48 F N 1.699 121.689 119.950 0.067 0.000 2.604 48 F HA 0.602 5.130 4.527 0.001 0.000 0.316 48 F C -0.432 175.454 175.800 0.144 0.000 1.136 48 F CA 0.039 58.092 58.000 0.088 0.000 0.989 48 F CB 1.884 40.835 39.000 -0.081 0.000 1.258 48 F HN 0.620 nan 8.300 nan 0.000 0.451 49 S N 5.824 121.344 115.700 -0.300 0.000 2.564 49 S HA 0.773 5.244 4.470 0.001 0.000 0.274 49 S C -1.455 172.955 174.600 -0.317 0.000 1.124 49 S CA -0.595 57.522 58.200 -0.140 0.000 0.869 49 S CB 1.326 64.503 63.200 -0.039 0.000 1.105 49 S HN 0.561 nan 8.310 nan 0.000 0.472 50 I N 3.280 123.792 120.570 -0.097 0.000 2.378 50 I HA 0.322 4.492 4.170 0.001 0.000 0.291 50 I C 0.122 176.233 176.117 -0.009 0.000 0.992 50 I CA -0.688 60.589 61.300 -0.037 0.000 1.154 50 I CB 1.855 39.865 38.000 0.017 0.000 1.315 50 I HN 0.652 nan 8.210 nan 0.000 0.448 51 D N 3.780 124.184 120.400 0.006 0.000 2.117 51 D HA -0.094 4.547 4.640 0.001 0.000 0.197 51 D C 0.902 177.208 176.300 0.009 0.000 0.987 51 D CA 1.497 55.499 54.000 0.003 0.000 0.829 51 D CB 0.176 40.978 40.800 0.004 0.000 0.961 51 D HN 0.367 nan 8.370 nan 0.000 0.460 52 R N 0.141 120.654 120.500 0.021 0.000 2.507 52 R HA 0.222 4.562 4.340 0.001 0.000 0.298 52 R C 0.436 176.727 176.300 -0.014 0.000 1.087 52 R CA -0.363 55.742 56.100 0.008 0.000 0.917 52 R CB 0.579 30.890 30.300 0.019 0.000 1.173 52 R HN -0.037 nan 8.270 nan 0.000 0.472 53 c N 0.967 119.542 118.600 -0.042 0.000 2.413 53 c HA -0.159 4.412 4.570 0.001 0.000 0.276 53 c C 2.614 176.642 174.090 -0.102 0.000 1.248 53 c CA 1.706 57.981 56.329 -0.090 0.000 1.742 53 c CB -0.670 41.790 42.510 -0.083 0.000 2.017 53 c HN 0.918 nan 8.230 nan 0.000 0.481 54 S N 0.675 116.341 115.700 -0.056 0.000 2.500 54 S HA -0.152 4.318 4.470 0.001 0.000 0.239 54 S C 1.061 175.646 174.600 -0.024 0.000 0.989 54 S CA 1.555 59.730 58.200 -0.040 0.000 0.951 54 S CB -0.508 62.682 63.200 -0.016 0.000 0.759 54 S HN 0.551 nan 8.310 nan 0.000 0.523 55 D N 1.918 122.312 120.400 -0.010 0.000 2.310 55 D HA -0.045 4.596 4.640 0.001 0.000 0.212 55 D C 2.163 178.492 176.300 0.049 0.000 0.965 55 D CA 1.115 55.147 54.000 0.055 0.000 0.879 55 D CB -0.344 40.534 40.800 0.130 0.000 0.921 55 D HN 0.541 nan 8.370 nan 0.000 0.510 56 V N -0.116 119.697 119.914 -0.169 0.000 2.568 56 V HA -0.227 3.894 4.120 0.001 0.000 0.253 56 V C 2.254 178.330 176.094 -0.030 0.000 1.072 56 V CA 2.146 64.252 62.300 -0.322 0.000 1.084 56 V CB -1.730 29.764 31.823 -0.549 0.000 0.676 56 V HN 0.197 nan 8.190 nan 0.000 0.469 57 T N -0.797 113.756 114.554 -0.002 0.000 3.007 57 T HA -0.148 4.203 4.350 0.001 0.000 0.270 57 T C 1.676 176.416 174.700 0.067 0.000 1.107 57 T CA 1.721 63.844 62.100 0.039 0.000 1.118 57 T CB -0.969 67.917 68.868 0.029 0.000 0.889 57 T HN 0.814 nan 8.240 nan 0.000 0.506 58 T N -3.276 111.332 114.554 0.090 0.000 3.107 58 T HA 0.255 4.606 4.350 0.001 0.000 0.249 58 T C 1.332 176.107 174.700 0.124 0.000 1.096 58 T CA 1.374 63.530 62.100 0.093 0.000 1.012 58 T CB -1.271 67.650 68.868 0.087 0.000 0.977 58 T HN 0.983 nan 8.240 nan 0.000 0.527 59 H N -1.515 117.669 119.070 0.191 0.000 3.904 59 H HA -0.180 4.377 4.556 0.001 0.000 0.189 59 H C 0.626 176.075 175.328 0.203 0.000 0.960 59 H CA 1.387 57.573 56.048 0.229 0.000 1.226 59 H CB -2.804 27.027 29.762 0.115 0.000 1.078 59 H HN 0.712 nan 8.280 nan 0.000 0.347 60 T N 0.812 115.473 114.554 0.177 0.000 2.786 60 T HA 0.623 4.974 4.350 0.001 0.000 0.283 60 T C -0.488 174.305 174.700 0.156 0.000 0.992 60 T CA 0.185 62.310 62.100 0.041 0.000 0.954 60 T CB 0.639 69.505 68.868 -0.003 0.000 0.934 60 T HN 1.150 nan 8.240 nan 0.000 0.440 61 F N -0.307 119.658 119.950 0.025 0.000 2.645 61 F HA 0.712 5.239 4.527 0.001 0.000 0.310 61 F C -1.126 174.684 175.800 0.017 0.000 1.102 61 F CA -1.415 56.595 58.000 0.017 0.000 0.952 61 F CB 1.026 40.036 39.000 0.018 0.000 1.326 61 F HN 0.156 nan 8.300 nan 0.000 0.456 62 D N 2.881 123.380 120.400 0.164 0.000 2.198 62 D HA 0.548 5.189 4.640 0.001 0.000 0.245 62 D C -0.080 176.265 176.300 0.074 0.000 1.079 62 D CA 0.031 54.062 54.000 0.052 0.000 0.854 62 D CB 1.909 42.721 40.800 0.020 0.000 1.148 62 D HN 0.785 nan 8.370 nan 0.000 0.456 63 I N -1.717 118.852 120.570 -0.002 0.000 3.067 63 I HA 0.640 4.811 4.170 0.001 0.000 0.312 63 I C -0.780 175.261 176.117 -0.128 0.000 1.073 63 I CA -1.071 60.157 61.300 -0.120 0.000 1.016 63 I CB 2.251 40.107 38.000 -0.240 0.000 1.227 63 I HN -0.059 nan 8.210 nan 0.000 0.456 64 R N 2.818 123.200 120.500 -0.197 0.000 2.561 64 R HA 0.851 5.191 4.340 0.001 0.000 0.297 64 R C -1.261 174.986 176.300 -0.089 0.000 0.969 64 R CA -0.887 55.155 56.100 -0.097 0.000 0.879 64 R CB 1.959 32.226 30.300 -0.056 0.000 1.178 64 R HN 0.936 nan 8.270 nan 0.000 0.445 65 A N 1.198 124.051 122.820 0.054 0.000 2.515 65 A HA 0.879 5.200 4.320 0.001 0.000 0.298 65 A C -1.531 176.099 177.584 0.076 0.000 1.059 65 A CA -0.569 51.540 52.037 0.120 0.000 0.698 65 A CB 2.226 21.348 19.000 0.203 0.000 1.289 65 A HN 0.799 nan 8.150 nan 0.000 0.404 66 A N 1.533 124.375 122.820 0.038 0.000 2.488 66 A HA 0.844 5.165 4.320 0.001 0.000 0.298 66 A C -0.687 176.798 177.584 -0.165 0.000 1.044 66 A CA 0.074 51.995 52.037 -0.193 0.000 0.693 66 A CB 0.982 19.881 19.000 -0.168 0.000 1.272 66 A HN 2.263 nan 8.150 nan 0.000 0.402 67 M N 0.914 120.327 119.600 -0.312 0.000 2.603 67 M HA 0.709 5.189 4.480 0.001 0.000 0.275 67 M C -1.734 174.361 176.300 -0.342 0.000 1.226 67 M CA -0.817 54.340 55.300 -0.240 0.000 0.870 67 M CB 1.691 34.179 32.600 -0.186 0.000 1.716 67 M HN 0.274 nan 8.290 nan 0.000 0.482 68 V N 2.565 122.275 119.914 -0.341 0.000 2.488 68 V HA 0.273 4.393 4.120 0.001 0.000 0.277 68 V C -0.229 175.723 176.094 -0.237 0.000 1.046 68 V CA -0.572 61.486 62.300 -0.404 0.000 0.986 68 V CB 1.035 32.594 31.823 -0.440 0.000 0.989 68 V HN 0.713 nan 8.190 nan 0.000 0.475 69 L N 7.284 128.390 121.223 -0.196 0.000 2.315 69 L HA 0.383 4.724 4.340 0.001 0.000 0.283 69 L C 1.168 177.989 176.870 -0.082 0.000 1.089 69 L CA 0.563 55.327 54.840 -0.126 0.000 0.833 69 L CB 0.530 42.528 42.059 -0.102 0.000 1.170 69 L HN 0.488 nan 8.230 nan 0.000 0.442 70 R N 2.934 123.398 120.500 -0.060 0.000 2.397 70 R HA 0.309 4.650 4.340 0.001 0.000 0.241 70 R C -0.462 175.831 176.300 -0.012 0.000 0.914 70 R CA -0.029 56.053 56.100 -0.030 0.000 1.071 70 R CB 0.424 30.714 30.300 -0.018 0.000 1.116 70 R HN 0.589 nan 8.270 nan 0.000 0.524 71 Q N -0.238 119.553 119.800 -0.014 0.000 2.416 71 Q HA 0.212 4.552 4.340 0.001 0.000 0.281 71 Q C -0.659 175.341 176.000 0.001 0.000 1.067 71 Q CA -0.545 55.258 55.803 -0.000 0.000 0.809 71 Q CB 2.365 31.106 28.738 0.004 0.000 1.418 71 Q HN -0.061 nan 8.270 nan 0.000 0.411 72 S N 1.077 116.782 115.700 0.009 0.000 2.558 72 S HA 0.127 4.598 4.470 0.001 0.000 0.288 72 S C 0.794 175.400 174.600 0.011 0.000 1.318 72 S CA -0.177 58.030 58.200 0.012 0.000 1.056 72 S CB -0.084 63.126 63.200 0.016 0.000 0.853 72 S HN 0.561 nan 8.310 nan 0.000 0.505 73 I N 1.969 122.545 120.570 0.009 0.000 3.531 73 I HA 0.392 4.563 4.170 0.001 0.000 0.341 73 I C 1.253 177.359 176.117 -0.019 0.000 1.550 73 I CA -0.776 60.524 61.300 -0.000 0.000 1.087 73 I CB 0.072 38.085 38.000 0.021 0.000 1.408 73 I HN 0.511 nan 8.210 nan 0.000 0.484 74 K N 1.740 122.134 120.400 -0.010 0.000 2.089 74 K HA -0.074 4.247 4.320 0.001 0.000 0.210 74 K C 0.555 177.121 176.600 -0.057 0.000 1.048 74 K CA 1.856 58.132 56.287 -0.018 0.000 0.926 74 K CB -0.512 31.989 32.500 0.002 0.000 0.714 74 K HN 0.818 nan 8.250 nan 0.000 0.448 75 E N -0.917 119.236 120.200 -0.079 0.000 2.222 75 E HA 0.532 4.883 4.350 0.001 0.000 0.267 75 E C -1.501 174.903 176.600 -0.327 0.000 0.884 75 E CA -0.718 55.539 56.400 -0.238 0.000 0.764 75 E CB 1.848 31.467 29.700 -0.136 0.000 1.169 75 E HN 0.087 nan 8.360 nan 0.000 0.413 76 L N 3.380 124.299 121.223 -0.507 0.000 2.381 76 L HA 0.466 4.807 4.340 0.001 0.000 0.274 76 L C -1.970 174.609 176.870 -0.485 0.000 0.988 76 L CA -0.492 54.143 54.840 -0.342 0.000 0.824 76 L CB 0.805 42.778 42.059 -0.142 0.000 1.263 76 L HN 0.462 nan 8.230 nan 0.000 0.410 77 Y N 3.266 123.559 120.300 -0.011 0.000 2.462 77 Y HA 0.830 5.380 4.550 0.001 0.000 0.346 77 Y C 0.105 175.992 175.900 -0.022 0.000 0.976 77 Y CA -0.744 57.348 58.100 -0.014 0.000 1.044 77 Y CB 2.199 40.653 38.460 -0.010 0.000 1.230 77 Y HN 0.708 nan 8.280 nan 0.000 0.455 78 A N 3.007 125.905 122.820 0.131 0.000 2.342 78 A HA 0.769 5.090 4.320 0.001 0.000 0.323 78 A C -1.093 176.498 177.584 0.013 0.000 1.125 78 A CA -0.913 51.150 52.037 0.044 0.000 0.785 78 A CB 1.323 20.329 19.000 0.011 0.000 1.221 78 A HN 0.703 nan 8.150 nan 0.000 0.463 79 K N 2.018 122.391 120.400 -0.045 0.000 2.426 79 K HA 0.640 4.961 4.320 0.001 0.000 0.254 79 K C -1.826 174.656 176.600 -0.197 0.000 0.936 79 K CA -0.392 55.827 56.287 -0.112 0.000 0.801 79 K CB 1.794 34.257 32.500 -0.062 0.000 1.139 79 K HN 0.443 nan 8.250 nan 0.000 0.424 80 V N 3.837 123.501 119.914 -0.417 0.000 2.487 80 V HA 0.363 4.484 4.120 0.001 0.000 0.298 80 V C -1.048 174.840 176.094 -0.344 0.000 1.028 80 V CA -0.886 61.143 62.300 -0.452 0.000 0.860 80 V CB 1.784 33.087 31.823 -0.867 0.000 0.991 80 V HN 0.810 nan 8.190 nan 0.000 0.427 81 D N 3.715 124.040 120.400 -0.126 0.000 2.498 81 D HA 0.517 5.158 4.640 0.001 0.000 0.247 81 D C -0.829 175.488 176.300 0.028 0.000 1.070 81 D CA -0.377 53.599 54.000 -0.039 0.000 0.842 81 D CB 2.898 43.694 40.800 -0.006 0.000 1.361 81 D HN 0.380 nan 8.370 nan 0.000 0.484 82 L N 2.693 123.942 121.223 0.043 0.000 2.287 82 L HA 0.529 4.870 4.340 0.001 0.000 0.287 82 L C -1.206 175.708 176.870 0.073 0.000 1.022 82 L CA -0.273 54.608 54.840 0.068 0.000 0.814 82 L CB 0.734 42.805 42.059 0.019 0.000 1.217 82 L HN 0.316 nan 8.230 nan 0.000 0.420 83 I N 6.509 127.149 120.570 0.117 0.000 2.436 83 I HA 0.459 4.629 4.170 0.001 0.000 0.289 83 I C -0.760 175.437 176.117 0.133 0.000 1.010 83 I CA -0.331 61.032 61.300 0.103 0.000 1.098 83 I CB 1.761 39.819 38.000 0.095 0.000 1.266 83 I HN 0.492 nan 8.210 nan 0.000 0.434 84 I N 6.198 126.829 120.570 0.102 0.000 2.468 84 I HA 0.312 4.482 4.170 0.001 0.000 0.285 84 I C -0.312 175.854 176.117 0.081 0.000 1.039 84 I CA -0.595 60.772 61.300 0.111 0.000 1.074 84 I CB 1.548 39.603 38.000 0.091 0.000 1.228 84 I HN 0.608 nan 8.210 nan 0.000 0.436 85 N N 4.956 123.706 118.700 0.082 0.000 2.740 85 N HA -0.194 4.547 4.740 0.001 0.000 0.248 85 N C 0.957 176.496 175.510 0.048 0.000 1.062 85 N CA 1.347 54.433 53.050 0.060 0.000 0.704 85 N CB -0.729 37.790 38.487 0.053 0.000 0.968 85 N HN 1.204 nan 8.380 nan 0.000 0.547 86 G N -1.808 107.023 108.800 0.052 0.000 2.212 86 G HA2 -0.372 3.589 3.960 0.001 0.000 0.266 86 G HA3 -0.372 3.589 3.960 0.001 0.000 0.266 86 G C 0.161 175.085 174.900 0.039 0.000 0.978 86 G CA 1.056 46.181 45.100 0.042 0.000 0.632 86 G HN 0.447 nan 8.290 nan 0.000 0.537 87 K N 1.445 121.871 120.400 0.043 0.000 2.213 87 K HA 0.608 4.928 4.320 0.001 0.000 0.270 87 K C 0.138 176.763 176.600 0.041 0.000 1.002 87 K CA -0.111 56.198 56.287 0.037 0.000 0.868 87 K CB 1.308 33.828 32.500 0.033 0.000 1.093 87 K HN 0.051 nan 8.250 nan 0.000 0.454 88 T N 2.677 117.252 114.554 0.034 0.000 2.743 88 T HA 0.060 4.410 4.350 0.001 0.000 0.290 88 T C 1.277 175.995 174.700 0.030 0.000 0.908 88 T CA -0.309 61.812 62.100 0.034 0.000 1.092 88 T CB 0.158 69.042 68.868 0.026 0.000 0.882 88 T HN 0.468 nan 8.240 nan 0.000 0.531 89 V N 2.509 122.442 119.914 0.032 0.000 3.471 89 V HA 0.529 4.650 4.120 0.001 0.000 0.258 89 V C 0.304 176.414 176.094 0.028 0.000 1.192 89 V CA 0.240 62.556 62.300 0.026 0.000 1.116 89 V CB -0.353 31.483 31.823 0.022 0.000 0.792 89 V HN 0.620 nan 8.190 nan 0.000 0.459 90 L N -0.010 121.234 121.223 0.035 0.000 2.545 90 L HA 0.775 5.115 4.340 0.001 0.000 0.258 90 L C -1.070 175.834 176.870 0.055 0.000 0.942 90 L CA 0.010 54.882 54.840 0.053 0.000 0.855 90 L CB 2.150 44.249 42.059 0.066 0.000 1.374 90 L HN 0.087 nan 8.230 nan 0.000 0.411 91 S N 2.465 118.205 115.700 0.067 0.000 2.548 91 S HA 0.786 5.256 4.470 0.001 0.000 0.276 91 S C -1.617 173.046 174.600 0.105 0.000 1.129 91 S CA -0.385 57.831 58.200 0.028 0.000 0.931 91 S CB 1.189 64.391 63.200 0.003 0.000 1.068 91 S HN 0.684 nan 8.310 nan 0.000 0.480 92 Y N 0.661 120.969 120.300 0.014 0.000 2.581 92 Y HA 0.874 5.424 4.550 0.001 0.000 0.345 92 Y C -0.850 175.059 175.900 0.015 0.000 1.036 92 Y CA -1.017 57.090 58.100 0.010 0.000 1.042 92 Y CB 1.203 39.667 38.460 0.006 0.000 1.289 92 Y HN 0.438 nan 8.280 nan 0.000 0.471 93 S N 1.400 117.239 115.700 0.231 0.000 2.538 93 S HA 0.568 5.038 4.470 0.001 0.000 0.288 93 S C -1.494 173.230 174.600 0.207 0.000 1.108 93 S CA -0.706 57.575 58.200 0.134 0.000 0.971 93 S CB 1.856 65.097 63.200 0.068 0.000 1.041 93 S HN 0.689 nan 8.310 nan 0.000 0.483 94 E N 0.954 121.264 120.200 0.183 0.000 2.293 94 E HA 0.522 4.873 4.350 0.001 0.000 0.270 94 E C -1.290 175.394 176.600 0.140 0.000 0.879 94 E CA -0.426 56.067 56.400 0.156 0.000 0.756 94 E CB 1.486 31.284 29.700 0.162 0.000 1.208 94 E HN 0.464 nan 8.360 nan 0.000 0.428 95 T N 4.923 119.543 114.554 0.110 0.000 2.743 95 T HA 0.269 4.619 4.350 0.001 0.000 0.293 95 T C 0.959 175.620 174.700 -0.065 0.000 0.945 95 T CA -0.261 61.866 62.100 0.044 0.000 1.030 95 T CB 0.456 69.365 68.868 0.067 0.000 0.912 95 T HN 0.442 nan 8.240 nan 0.000 0.483 96 L N 1.360 122.498 121.223 -0.141 0.000 2.253 96 L HA 0.277 4.618 4.340 0.001 0.000 0.205 96 L C 0.477 177.225 176.870 -0.205 0.000 1.078 96 L CA 0.372 55.115 54.840 -0.161 0.000 0.805 96 L CB 0.305 42.275 42.059 -0.149 0.000 0.963 96 L HN 0.572 nan 8.230 nan 0.000 0.459 97 c N -0.093 118.358 118.600 -0.248 0.000 2.609 97 c HA 0.857 5.428 4.570 0.001 0.000 0.313 97 c C 0.337 174.277 174.090 -0.250 0.000 1.175 97 c CA -0.915 55.284 56.329 -0.217 0.000 1.434 97 c CB 0.882 43.285 42.510 -0.178 0.000 2.005 97 c HN 0.526 nan 8.230 nan 0.000 0.471 98 G N 2.400 111.104 108.800 -0.160 0.000 2.356 98 G HA2 0.610 4.570 3.960 0.001 0.000 0.294 98 G HA3 0.610 4.570 3.960 0.001 0.000 0.294 98 G C -3.535 171.327 174.900 -0.064 0.000 1.423 98 G CA -0.697 44.330 45.100 -0.122 0.000 0.806 98 G HN 0.358 nan 8.290 nan 0.000 0.527 99 P HA 0.322 nan 4.420 nan 0.000 0.262 99 P C 1.021 178.309 177.300 -0.019 0.000 1.199 99 P CA 1.617 64.705 63.100 -0.020 0.000 0.763 99 P CB 0.787 32.484 31.700 -0.005 0.000 0.790 100 G N 2.899 111.685 108.800 -0.024 0.000 2.187 100 G HA2 -0.264 3.697 3.960 0.001 0.000 0.261 100 G HA3 -0.264 3.697 3.960 0.001 0.000 0.261 100 G C 0.310 175.193 174.900 -0.028 0.000 1.000 100 G CA 0.242 45.329 45.100 -0.022 0.000 0.718 100 G HN 0.542 nan 8.290 nan 0.000 0.519 101 L N 0.113 121.311 121.223 -0.042 0.000 3.429 101 L HA 0.293 4.634 4.340 0.001 0.000 0.311 101 L C 0.683 177.506 176.870 -0.078 0.000 1.274 101 L CA -0.209 54.601 54.840 -0.050 0.000 1.037 101 L CB 0.890 42.924 42.059 -0.041 0.000 1.433 101 L HN 0.124 nan 8.230 nan 0.000 0.614 102 S N 0.407 116.057 115.700 -0.084 0.000 2.474 102 S HA 0.240 4.711 4.470 0.001 0.000 0.276 102 S C 0.929 175.457 174.600 -0.121 0.000 1.227 102 S CA -0.265 57.865 58.200 -0.116 0.000 1.050 102 S CB 1.357 64.492 63.200 -0.110 0.000 0.939 102 S HN 0.225 nan 8.310 nan 0.000 0.490 103 K N 2.049 122.355 120.400 -0.157 0.000 2.367 103 K HA 0.293 4.614 4.320 0.001 0.000 0.195 103 K C -0.276 176.210 176.600 -0.191 0.000 1.060 103 K CA 0.404 56.604 56.287 -0.146 0.000 1.022 103 K CB 0.281 32.702 32.500 -0.132 0.000 0.894 103 K HN 0.462 nan 8.250 nan 0.000 0.540 104 L N 0.821 121.861 121.223 -0.305 0.000 2.346 104 L HA 0.293 4.633 4.340 0.001 0.000 0.276 104 L C 0.852 177.501 176.870 -0.368 0.000 1.006 104 L CA -0.523 54.051 54.840 -0.443 0.000 0.817 104 L CB 1.554 43.027 42.059 -0.977 0.000 1.272 104 L HN -0.131 nan 8.230 nan 0.000 0.421 105 I N 2.022 122.472 120.570 -0.201 0.000 2.454 105 I HA -0.269 3.902 4.170 0.001 0.000 0.254 105 I C 1.845 177.957 176.117 -0.009 0.000 1.156 105 I CA 1.662 62.921 61.300 -0.069 0.000 1.433 105 I CB -0.144 37.865 38.000 0.015 0.000 1.082 105 I HN 0.676 nan 8.210 nan 0.000 0.432 106 F N -0.412 119.561 119.950 0.038 0.000 2.811 106 F HA 0.247 4.774 4.527 0.000 0.000 0.301 106 F C 1.331 177.133 175.800 0.003 0.000 1.151 106 F CA -1.635 56.385 58.000 0.033 0.000 1.412 106 F CB -2.471 36.566 39.000 0.061 0.000 1.113 106 F HN -0.123 nan 8.300 nan 0.000 0.579 107 c N 2.702 121.213 118.600 -0.147 0.000 2.608 107 c HA 0.348 4.918 4.570 0.001 0.000 0.407 107 c C 1.893 176.012 174.090 0.048 0.000 1.322 107 c CA 1.101 57.405 56.329 -0.041 0.000 1.778 107 c CB -0.352 42.072 42.510 -0.142 0.000 2.654 107 c HN 1.050 nan 8.230 nan 0.000 0.622 108 G N 1.611 110.442 108.800 0.052 0.000 2.195 108 G HA2 -0.189 3.772 3.960 0.001 0.000 0.246 108 G HA3 -0.189 3.772 3.960 0.001 0.000 0.246 108 G C 0.070 175.009 174.900 0.066 0.000 0.984 108 G CA -0.061 45.065 45.100 0.043 0.000 0.633 108 G HN 0.653 nan 8.290 nan 0.000 0.525 109 K N 1.201 121.665 120.400 0.107 0.000 2.448 109 K HA 0.253 4.574 4.320 0.001 0.000 0.278 109 K C 0.813 177.444 176.600 0.052 0.000 1.009 109 K CA 0.187 56.527 56.287 0.087 0.000 0.995 109 K CB 0.604 33.162 32.500 0.097 0.000 0.917 109 K HN 0.214 nan 8.250 nan 0.000 0.481 110 K N 2.034 122.458 120.400 0.041 0.000 2.126 110 K HA 0.107 4.427 4.320 0.001 0.000 0.257 110 K C 0.281 176.893 176.600 0.020 0.000 1.007 110 K CA -0.495 55.809 56.287 0.030 0.000 0.928 110 K CB 0.693 33.212 32.500 0.031 0.000 1.013 110 K HN 0.413 nan 8.250 nan 0.000 0.473 111 K N 0.179 120.588 120.400 0.015 0.000 2.511 111 K HA -0.063 4.257 4.320 0.001 0.000 0.280 111 K C 0.756 177.362 176.600 0.011 0.000 1.008 111 K CA 1.446 57.737 56.287 0.007 0.000 1.050 111 K CB -0.172 32.334 32.500 0.009 0.000 0.889 111 K HN 0.781 nan 8.250 nan 0.000 0.484 112 G N 2.571 111.369 108.800 -0.003 0.000 2.213 112 G HA2 -0.198 3.762 3.960 0.001 0.000 0.236 112 G HA3 -0.198 3.762 3.960 0.001 0.000 0.236 112 G C -0.240 174.681 174.900 0.036 0.000 0.991 112 G CA -0.093 45.013 45.100 0.009 0.000 0.629 112 G HN 0.640 nan 8.290 nan 0.000 0.517 113 E N 1.151 121.371 120.200 0.033 0.000 2.404 113 E HA 0.221 4.571 4.350 0.001 0.000 0.261 113 E C 0.030 176.656 176.600 0.043 0.000 1.074 113 E CA -0.150 56.300 56.400 0.083 0.000 0.917 113 E CB 0.213 29.945 29.700 0.054 0.000 0.965 113 E HN 0.581 nan 8.360 nan 0.000 0.433 114 H N 1.822 120.872 119.070 -0.034 0.000 2.723 114 H HA 0.193 4.750 4.556 0.001 0.000 0.294 114 H C -0.079 175.104 175.328 -0.242 0.000 1.079 114 H CA -0.333 55.639 56.048 -0.127 0.000 1.411 114 H CB 0.824 30.586 29.762 0.001 0.000 1.439 114 H HN 0.195 nan 8.280 nan 0.000 0.474 115 L N 4.980 125.990 121.223 -0.355 0.000 2.292 115 L HA 0.280 4.620 4.340 0.001 0.000 0.284 115 L C -1.239 175.244 176.870 -0.644 0.000 1.065 115 L CA -0.683 53.911 54.840 -0.409 0.000 0.806 115 L CB 0.356 42.140 42.059 -0.457 0.000 1.175 115 L HN 0.534 nan 8.230 nan 0.000 0.431 116 Y N 4.273 124.504 120.300 -0.115 0.000 2.361 116 Y HA 0.364 4.915 4.550 0.001 0.000 0.337 116 Y C -0.997 174.904 175.900 0.001 0.000 0.965 116 Y CA -0.527 57.549 58.100 -0.041 0.000 1.091 116 Y CB 1.572 40.022 38.460 -0.017 0.000 1.182 116 Y HN 0.419 nan 8.280 nan 0.000 0.450 117 Y N 2.823 123.147 120.300 0.040 0.000 2.350 117 Y HA 0.555 5.106 4.550 0.001 0.000 0.338 117 Y C -1.008 174.926 175.900 0.058 0.000 0.961 117 Y CA -1.073 57.068 58.100 0.068 0.000 1.100 117 Y CB 1.387 39.888 38.460 0.068 0.000 1.179 117 Y HN 0.624 nan 8.280 nan 0.000 0.454 118 E N 4.507 124.334 120.200 -0.621 0.000 2.241 118 E HA 0.682 5.033 4.350 0.001 0.000 0.263 118 E C -0.574 175.559 176.600 -0.777 0.000 0.882 118 E CA -0.770 55.322 56.400 -0.515 0.000 0.769 118 E CB 1.919 31.476 29.700 -0.238 0.000 1.185 118 E HN 0.950 nan 8.360 nan 0.000 0.415 119 G N 2.958 111.403 108.800 -0.590 0.000 2.327 119 G HA2 0.163 4.123 3.960 0.001 0.000 0.291 119 G HA3 0.163 4.123 3.960 0.001 0.000 0.291 119 G C -3.147 171.750 174.900 -0.006 0.000 1.290 119 G CA -0.885 44.011 45.100 -0.339 0.000 0.857 119 G HN 0.267 nan 8.290 nan 0.000 0.520 120 P HA 0.552 nan 4.420 nan 0.000 0.274 120 P C -0.800 176.499 177.300 -0.000 0.000 1.237 120 P CA -0.140 62.959 63.100 -0.001 0.000 0.793 120 P CB 1.382 33.070 31.700 -0.020 0.000 0.977 121 I N 1.486 121.896 120.570 -0.268 0.000 2.533 121 I HA 0.292 4.462 4.170 0.001 0.000 0.290 121 I C -0.148 175.698 176.117 -0.453 0.000 1.056 121 I CA -0.333 60.737 61.300 -0.383 0.000 1.057 121 I CB 1.907 39.525 38.000 -0.637 0.000 1.240 121 I HN 0.248 nan 8.210 nan 0.000 0.423 122 T N 7.009 121.417 114.554 -0.244 0.000 2.864 122 T HA 0.537 4.888 4.350 0.001 0.000 0.299 122 T C -0.106 174.553 174.700 -0.069 0.000 1.011 122 T CA -0.433 61.575 62.100 -0.154 0.000 0.975 122 T CB 1.029 69.838 68.868 -0.098 0.000 0.962 122 T HN 0.222 nan 8.240 nan 0.000 0.448 123 L N 2.409 123.632 121.223 0.000 0.000 2.290 123 L HA 0.474 4.815 4.340 0.001 0.000 0.284 123 L C 1.406 178.272 176.870 -0.006 0.000 1.078 123 L CA -0.616 54.287 54.840 0.106 0.000 0.815 123 L CB 0.838 43.016 42.059 0.198 0.000 1.162 123 L HN 0.832 nan 8.230 nan 0.000 0.435 124 G N 5.327 113.994 108.800 -0.222 0.000 3.392 124 G HA2 0.274 4.235 3.960 0.001 0.000 0.247 124 G HA3 0.274 4.235 3.960 0.001 0.000 0.247 124 G C 0.211 174.943 174.900 -0.281 0.000 1.161 124 G CA -0.191 44.638 45.100 -0.453 0.000 1.739 124 G HN 0.445 nan 8.290 nan 0.000 0.619 125 I N 0.201 120.738 120.570 -0.054 0.000 2.354 125 I HA 0.215 4.386 4.170 0.001 0.000 0.292 125 I C 1.256 177.359 176.117 -0.024 0.000 0.989 125 I CA -0.718 60.582 61.300 -0.001 0.000 1.188 125 I CB 2.104 40.131 38.000 0.046 0.000 1.342 125 I HN 0.135 nan 8.210 nan 0.000 0.457 126 K N 4.983 125.365 120.400 -0.030 0.000 1.968 126 K HA -0.075 4.245 4.320 0.001 0.000 0.215 126 K C 0.852 177.442 176.600 -0.016 0.000 1.040 126 K CA 1.433 57.704 56.287 -0.026 0.000 0.959 126 K CB 0.049 32.534 32.500 -0.025 0.000 0.740 126 K HN 0.676 nan 8.250 nan 0.000 0.443 127 E N 0.947 121.135 120.200 -0.019 0.000 1.932 127 E HA 0.391 4.742 4.350 0.001 0.000 0.275 127 E C -0.099 176.481 176.600 -0.034 0.000 1.159 127 E CA 0.330 56.719 56.400 -0.017 0.000 0.905 127 E CB -1.045 28.646 29.700 -0.015 0.000 1.059 127 E HN 0.505 nan 8.360 nan 0.000 0.400 128 I N 2.265 122.823 120.570 -0.019 0.000 2.742 128 I HA 0.380 4.551 4.170 0.001 0.000 0.287 128 I C -1.675 174.409 176.117 -0.055 0.000 1.186 128 I CA -1.455 59.828 61.300 -0.027 0.000 1.417 128 I CB -0.272 37.747 38.000 0.031 0.000 1.377 128 I HN 0.540 nan 8.210 nan 0.000 0.556 129 P HA 0.594 nan 4.420 nan 0.000 0.278 129 P C 0.088 177.432 177.300 0.074 0.000 1.238 129 P CA 0.320 63.305 63.100 -0.191 0.000 0.794 129 P CB 0.611 31.951 31.700 -0.600 0.000 0.955 130 Q N 1.222 121.096 119.800 0.123 0.000 2.177 130 Q HA 0.742 5.082 4.340 0.001 0.000 0.183 130 Q C 0.886 177.066 176.000 0.300 0.000 1.040 130 Q CA 0.574 56.501 55.803 0.206 0.000 1.089 130 Q CB -0.590 28.238 28.738 0.149 0.000 1.130 130 Q HN 0.868 nan 8.270 nan 0.000 0.575 131 R N -0.953 119.738 120.500 0.319 0.000 4.055 131 R HA -0.092 4.248 4.340 0.001 0.000 0.358 131 R C -0.711 175.788 176.300 0.331 0.000 0.241 131 R CA 1.158 57.471 56.100 0.354 0.000 1.167 131 R CB -2.249 28.198 30.300 0.244 0.000 1.098 131 R HN 1.210 nan 8.270 nan 0.000 0.514 132 D N 0.600 121.171 120.400 0.284 0.000 2.256 132 D HA 0.710 5.350 4.640 0.001 0.000 0.240 132 D C -0.171 176.259 176.300 0.217 0.000 1.062 132 D CA 0.978 55.073 54.000 0.159 0.000 0.832 132 D CB 0.936 41.831 40.800 0.158 0.000 1.135 132 D HN 0.891 nan 8.370 nan 0.000 0.484 133 Y N -1.788 118.561 120.300 0.081 0.000 2.670 133 Y HA 0.663 5.213 4.550 0.001 0.000 0.334 133 Y C -1.080 174.873 175.900 0.088 0.000 1.185 133 Y CA -1.072 57.075 58.100 0.078 0.000 1.053 133 Y CB 1.034 39.537 38.460 0.072 0.000 1.298 133 Y HN 0.026 nan 8.280 nan 0.000 0.459 134 T N 2.708 117.447 114.554 0.308 0.000 2.841 134 T HA 0.637 4.987 4.350 0.001 0.000 0.283 134 T C -0.863 174.030 174.700 0.321 0.000 1.000 134 T CA -0.486 61.756 62.100 0.236 0.000 0.977 134 T CB 1.081 70.039 68.868 0.149 0.000 0.979 134 T HN 0.573 nan 8.240 nan 0.000 0.446 135 I N 2.708 123.470 120.570 0.320 0.000 2.362 135 I HA 0.315 4.486 4.170 0.001 0.000 0.289 135 I C 0.097 176.381 176.117 0.279 0.000 0.994 135 I CA -0.533 60.938 61.300 0.284 0.000 1.158 135 I CB 1.695 39.867 38.000 0.288 0.000 1.315 135 I HN 0.510 nan 8.210 nan 0.000 0.451 136 T N 5.693 120.348 114.554 0.169 0.000 2.767 136 T HA 0.673 5.024 4.350 0.001 0.000 0.284 136 T C -0.194 174.562 174.700 0.094 0.000 0.973 136 T CA -0.537 61.640 62.100 0.128 0.000 0.996 136 T CB 1.426 70.337 68.868 0.071 0.000 0.927 136 T HN 0.639 nan 8.240 nan 0.000 0.456 137 A N 3.711 126.602 122.820 0.119 0.000 2.343 137 A HA 0.808 5.129 4.320 0.001 0.000 0.316 137 A C -0.274 177.321 177.584 0.018 0.000 1.104 137 A CA -0.857 51.214 52.037 0.057 0.000 0.768 137 A CB 1.144 20.216 19.000 0.120 0.000 1.213 137 A HN 0.763 nan 8.150 nan 0.000 0.456 138 R N 2.921 123.413 120.500 -0.013 0.000 2.532 138 R HA 0.621 4.962 4.340 0.001 0.000 0.297 138 R C -1.734 174.557 176.300 -0.014 0.000 0.984 138 R CA -0.558 55.535 56.100 -0.013 0.000 0.884 138 R CB 1.104 31.402 30.300 -0.003 0.000 1.182 138 R HN 0.735 nan 8.270 nan 0.000 0.442 139 L N 4.000 125.210 121.223 -0.023 0.000 2.295 139 L HA 0.526 4.866 4.340 0.001 0.000 0.285 139 L C 0.164 177.048 176.870 0.023 0.000 1.035 139 L CA -0.656 54.181 54.840 -0.005 0.000 0.806 139 L CB 1.817 43.850 42.059 -0.043 0.000 1.214 139 L HN 0.794 nan 8.230 nan 0.000 0.426 140 T N -1.268 113.333 114.554 0.078 0.000 2.887 140 T HA 0.567 4.918 4.350 0.001 0.000 0.292 140 T C -0.539 174.267 174.700 0.177 0.000 1.087 140 T CA -0.960 61.203 62.100 0.105 0.000 1.009 140 T CB 2.364 71.291 68.868 0.099 0.000 1.203 140 T HN 0.594 nan 8.240 nan 0.000 0.518 141 N N -0.443 118.351 118.700 0.157 0.000 2.906 141 N HA 0.240 4.981 4.740 0.001 0.000 0.327 141 N C 1.124 176.776 175.510 0.236 0.000 1.344 141 N CA -0.700 52.440 53.050 0.151 0.000 0.823 141 N CB 0.306 38.832 38.487 0.066 0.000 1.351 141 N HN 0.794 nan 8.380 nan 0.000 0.604 142 E N -0.871 119.434 120.200 0.175 0.000 2.333 142 E HA -0.211 4.140 4.350 0.001 0.000 0.200 142 E C -0.561 176.106 176.600 0.112 0.000 1.010 142 E CA 1.382 57.892 56.400 0.183 0.000 0.841 142 E CB -0.446 29.316 29.700 0.103 0.000 0.757 142 E HN 0.593 nan 8.360 nan 0.000 0.508 143 D N 0.381 120.830 120.400 0.082 0.000 2.424 143 D HA 0.070 4.710 4.640 0.001 0.000 0.220 143 D C -0.050 176.272 176.300 0.037 0.000 1.150 143 D CA 0.079 54.108 54.000 0.048 0.000 0.831 143 D CB 0.374 41.197 40.800 0.037 0.000 0.981 143 D HN -0.008 nan 8.370 nan 0.000 0.500 144 R N -1.081 119.447 120.500 0.046 0.000 3.946 144 R HA -0.181 4.160 4.340 0.001 0.000 0.329 144 R C 0.648 176.967 176.300 0.031 0.000 1.209 144 R CA 0.666 56.781 56.100 0.025 0.000 0.909 144 R CB -3.064 27.231 30.300 -0.007 0.000 1.355 144 R HN 0.457 nan 8.270 nan 0.000 0.539 145 A N 0.359 123.204 122.820 0.040 0.000 2.388 145 A HA 0.559 4.879 4.320 0.001 0.000 0.257 145 A C 0.722 178.327 177.584 0.034 0.000 1.095 145 A CA 0.172 52.229 52.037 0.033 0.000 0.791 145 A CB 0.535 19.553 19.000 0.030 0.000 1.029 145 A HN 0.382 nan 8.150 nan 0.000 0.489 146 T N 2.578 117.148 114.554 0.027 0.000 2.799 146 T HA 0.258 4.609 4.350 0.001 0.000 0.296 146 T C 1.326 176.032 174.700 0.011 0.000 0.947 146 T CA -0.193 61.921 62.100 0.022 0.000 1.141 146 T CB 0.728 69.612 68.868 0.026 0.000 0.891 146 T HN 0.396 nan 8.240 nan 0.000 0.533 147 V N 2.368 122.280 119.914 -0.003 0.000 2.685 147 V HA 0.421 4.541 4.120 0.001 0.000 0.244 147 V C 0.950 177.004 176.094 -0.066 0.000 1.054 147 V CA 0.989 63.272 62.300 -0.029 0.000 1.076 147 V CB -0.144 31.662 31.823 -0.029 0.000 0.725 147 V HN 1.001 nan 8.190 nan 0.000 0.467 148 A N -1.633 121.141 122.820 -0.076 0.000 2.612 148 A HA 0.711 5.031 4.320 0.001 0.000 0.293 148 A C -1.626 175.910 177.584 -0.080 0.000 1.075 148 A CA -0.219 51.742 52.037 -0.126 0.000 0.680 148 A CB 1.828 20.653 19.000 -0.291 0.000 1.279 148 A HN 0.198 nan 8.150 nan 0.000 0.411 149 c N 0.913 119.488 118.600 -0.043 0.000 2.931 149 c HA 0.882 5.452 4.570 0.001 0.000 0.370 149 c C -0.569 173.567 174.090 0.077 0.000 1.071 149 c CA 0.665 57.001 56.329 0.013 0.000 1.266 149 c CB 0.343 42.881 42.510 0.047 0.000 1.691 149 c HN 2.198 nan 8.230 nan 0.000 0.511 150 A N 4.582 127.425 122.820 0.038 0.000 2.549 150 A HA 0.760 5.081 4.320 0.001 0.000 0.297 150 A C -1.625 175.896 177.584 -0.104 0.000 1.061 150 A CA -0.357 51.667 52.037 -0.022 0.000 0.690 150 A CB 1.242 20.167 19.000 -0.126 0.000 1.287 150 A HN 0.793 nan 8.150 nan 0.000 0.402 151 D N 1.475 121.804 120.400 -0.118 0.000 2.274 151 D HA 0.468 5.109 4.640 0.001 0.000 0.239 151 D C -1.216 174.980 176.300 -0.173 0.000 1.104 151 D CA 0.581 54.547 54.000 -0.058 0.000 0.840 151 D CB 0.787 41.590 40.800 0.005 0.000 1.100 151 D HN 0.295 nan 8.370 nan 0.000 0.477 152 F N 1.123 121.129 119.950 0.094 0.000 2.371 152 F HA 0.180 4.708 4.527 0.001 0.000 0.363 152 F C 1.140 176.974 175.800 0.058 0.000 1.122 152 F CA -0.460 57.591 58.000 0.084 0.000 1.129 152 F CB 1.148 40.169 39.000 0.035 0.000 1.173 152 F HN -0.083 nan 8.300 nan 0.000 0.489 153 T N 4.068 118.743 114.554 0.202 0.000 2.771 153 T HA 0.514 4.864 4.350 0.001 0.000 0.291 153 T C -0.214 174.503 174.700 0.029 0.000 0.954 153 T CA -0.463 61.706 62.100 0.115 0.000 1.045 153 T CB 0.890 69.847 68.868 0.147 0.000 0.917 153 T HN 0.216 nan 8.240 nan 0.000 0.484 154 V N 4.608 124.394 119.914 -0.212 0.000 2.540 154 V HA 0.486 4.607 4.120 0.001 0.000 0.302 154 V C -0.205 175.633 176.094 -0.426 0.000 1.035 154 V CA -0.981 61.056 62.300 -0.437 0.000 0.873 154 V CB 1.930 33.186 31.823 -0.946 0.000 0.992 154 V HN 0.758 nan 8.190 nan 0.000 0.428 155 K N 3.381 123.567 120.400 -0.356 0.000 2.575 155 K HA 0.411 4.732 4.320 0.001 0.000 0.236 155 K C -0.880 175.312 176.600 -0.681 0.000 0.976 155 K CA -0.532 55.473 56.287 -0.469 0.000 0.985 155 K CB 1.342 33.618 32.500 -0.372 0.000 1.198 155 K HN 0.564 nan 8.250 nan 0.000 0.464 156 N N 2.605 120.986 118.700 -0.532 0.000 2.564 156 N HA 0.156 4.897 4.740 0.001 0.000 0.248 156 N C -1.025 174.423 175.510 -0.104 0.000 0.986 156 N CA -0.424 52.455 53.050 -0.285 0.000 0.921 156 N CB 0.505 38.972 38.487 -0.033 0.000 1.136 156 N HN 0.371 nan 8.380 nan 0.000 0.509 157 Y N 2.369 122.686 120.300 0.028 0.000 2.660 157 Y HA 0.382 4.932 4.550 0.001 0.000 0.254 157 Y C 0.916 176.831 175.900 0.025 0.000 1.176 157 Y CA -0.694 57.424 58.100 0.031 0.000 1.195 157 Y CB -0.389 38.087 38.460 0.025 0.000 1.190 157 Y HN 0.306 nan 8.280 nan 0.000 0.535 158 L N 0.000 121.287 121.223 0.106 0.000 2.949 158 L HA 0.000 4.341 4.340 0.001 0.000 0.249 158 L CA 0.000 54.881 54.840 0.068 0.000 0.813 158 L CB 0.000 42.077 42.059 0.029 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502