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 1is4_1_A DATA FIRST_RESID 2 DATA SEQUENCE DRAEVRNIPF KLGMYLTVGG VVNSNATRFS INVGESTDSI AMHMDHRFSY DATA SEQUENCE GADQNVLVLN SLVHNVGWQQ EERSKKFPFT KGDHFQTTIT FDTHTFYIQL DATA SEQUENCE SNGETVEFPN RNKDAAFNLI YLAGDARLTF VRLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.308 176.300 0.014 0.000 2.045 2 D CA 0.000 54.001 54.000 0.001 0.000 0.868 2 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 3 R N 0.890 121.400 120.500 0.017 0.000 2.608 3 R HA 0.752 5.095 4.340 0.005 0.000 0.255 3 R C -0.353 175.981 176.300 0.056 0.000 1.086 3 R CA -0.685 55.450 56.100 0.058 0.000 1.125 3 R CB 0.914 31.271 30.300 0.096 0.000 1.193 3 R HN 0.398 nan 8.270 nan 0.000 0.553 4 A N 1.346 124.216 122.820 0.084 0.000 2.354 4 A HA 0.272 4.595 4.320 0.005 0.000 0.281 4 A C -0.594 177.055 177.584 0.108 0.000 1.174 4 A CA -0.490 51.589 52.037 0.070 0.000 0.828 4 A CB 0.187 19.219 19.000 0.054 0.000 1.099 4 A HN 0.764 nan 8.150 nan 0.000 0.516 5 E N 1.232 121.480 120.200 0.080 0.000 2.317 5 E HA 0.557 4.910 4.350 0.005 0.000 0.270 5 E C -1.535 175.111 176.600 0.077 0.000 0.885 5 E CA -0.884 55.575 56.400 0.098 0.000 0.760 5 E CB 2.521 32.255 29.700 0.055 0.000 1.227 5 E HN 0.322 nan 8.360 nan 0.000 0.434 6 V N 2.500 122.469 119.914 0.092 0.000 2.443 6 V HA 0.441 4.564 4.120 0.005 0.000 0.293 6 V C -0.400 175.752 176.094 0.096 0.000 1.021 6 V CA -0.648 61.698 62.300 0.076 0.000 0.848 6 V CB 1.483 33.344 31.823 0.063 0.000 0.998 6 V HN 0.552 nan 8.190 nan 0.000 0.424 7 R N 3.849 124.397 120.500 0.081 0.000 2.628 7 R HA 0.467 4.810 4.340 0.005 0.000 0.288 7 R C 0.213 176.560 176.300 0.078 0.000 0.980 7 R CA -0.332 55.818 56.100 0.083 0.000 0.891 7 R CB 1.049 31.383 30.300 0.057 0.000 1.188 7 R HN 0.854 nan 8.270 nan 0.000 0.450 8 N N 2.391 121.145 118.700 0.090 0.000 2.747 8 N HA -0.195 4.549 4.740 0.005 0.000 0.249 8 N C -1.088 174.474 175.510 0.086 0.000 1.107 8 N CA 0.726 53.825 53.050 0.081 0.000 0.707 8 N CB -0.809 37.712 38.487 0.056 0.000 1.054 8 N HN 0.497 nan 8.380 nan 0.000 0.555 9 I N 0.577 121.211 120.570 0.107 0.000 2.464 9 I HA 0.292 4.465 4.170 0.005 0.000 0.277 9 I C -2.306 173.907 176.117 0.160 0.000 1.040 9 I CA -1.815 59.551 61.300 0.110 0.000 1.153 9 I CB 1.203 39.261 38.000 0.096 0.000 1.274 9 I HN -0.249 nan 8.210 nan 0.000 0.469 10 P HA -0.075 nan 4.420 nan 0.000 0.263 10 P C -0.640 176.852 177.300 0.320 0.000 1.195 10 P CA 0.056 63.277 63.100 0.203 0.000 0.762 10 P CB 0.203 31.982 31.700 0.132 0.000 0.799 11 F N 5.229 125.320 119.950 0.235 0.000 2.350 11 F HA 0.370 4.899 4.527 0.005 0.000 0.365 11 F C 0.105 176.154 175.800 0.415 0.000 1.122 11 F CA -1.237 56.967 58.000 0.339 0.000 1.139 11 F CB -0.018 39.255 39.000 0.454 0.000 1.220 11 F HN 0.144 nan 8.300 nan 0.000 0.499 12 K N 4.354 124.951 120.400 0.328 0.000 2.238 12 K HA 0.477 4.800 4.320 0.005 0.000 0.239 12 K C -1.119 175.285 176.600 -0.327 0.000 0.987 12 K CA -1.380 54.946 56.287 0.065 0.000 0.857 12 K CB 1.668 34.185 32.500 0.029 0.000 1.154 12 K HN 0.418 nan 8.250 nan 0.000 0.439 13 L N 1.938 122.861 121.223 -0.501 0.000 2.667 13 L HA -0.048 4.296 4.340 0.005 0.000 0.278 13 L C 1.216 177.796 176.870 -0.484 0.000 1.217 13 L CA 2.210 56.591 54.840 -0.764 0.000 0.935 13 L CB -0.526 41.304 42.059 -0.382 0.000 1.193 13 L HN 0.976 nan 8.230 nan 0.000 0.493 14 G N 2.753 111.230 108.800 -0.538 0.000 2.234 14 G HA2 -0.265 3.698 3.960 0.005 0.000 0.235 14 G HA3 -0.265 3.698 3.960 0.005 0.000 0.235 14 G C 0.448 175.248 174.900 -0.165 0.000 0.997 14 G CA 0.169 45.103 45.100 -0.277 0.000 0.623 14 G HN 0.484 nan 8.290 nan 0.000 0.514 15 M N -0.089 119.446 119.600 -0.109 0.000 2.283 15 M HA 0.655 5.139 4.480 0.005 0.000 0.314 15 M C -0.215 176.192 176.300 0.178 0.000 1.153 15 M CA -0.498 54.899 55.300 0.162 0.000 1.084 15 M CB 0.872 33.664 32.600 0.320 0.000 1.468 15 M HN 0.103 nan 8.290 nan 0.000 0.474 16 Y N 0.984 121.446 120.300 0.270 0.000 2.429 16 Y HA 0.590 5.143 4.550 0.004 0.000 0.342 16 Y C -0.812 175.147 175.900 0.099 0.000 1.004 16 Y CA -0.926 57.324 58.100 0.250 0.000 1.075 16 Y CB 1.570 40.122 38.460 0.154 0.000 1.214 16 Y HN 0.436 nan 8.280 nan 0.000 0.455 17 L N 2.807 124.099 121.223 0.115 0.000 2.325 17 L HA 0.711 5.054 4.340 0.005 0.000 0.281 17 L C -0.806 176.096 176.870 0.053 0.000 1.004 17 L CA 0.035 54.797 54.840 -0.130 0.000 0.823 17 L CB 1.508 43.207 42.059 -0.600 0.000 1.236 17 L HN 0.609 nan 8.230 nan 0.000 0.415 18 T N 5.145 119.734 114.554 0.058 0.000 2.812 18 T HA 0.671 5.024 4.350 0.005 0.000 0.282 18 T C -0.756 173.891 174.700 -0.089 0.000 0.990 18 T CA -0.434 61.711 62.100 0.074 0.000 0.960 18 T CB 1.387 70.365 68.868 0.182 0.000 0.948 18 T HN 0.540 nan 8.240 nan 0.000 0.438 19 V N 0.718 120.515 119.914 -0.194 0.000 2.769 19 V HA 1.070 5.193 4.120 0.005 0.000 0.312 19 V C 0.123 175.769 176.094 -0.747 0.000 1.061 19 V CA -0.870 61.159 62.300 -0.450 0.000 0.931 19 V CB 1.765 33.474 31.823 -0.189 0.000 1.010 19 V HN 0.962 nan 8.190 nan 0.000 0.433 20 G N 0.360 108.349 108.800 -1.352 0.000 2.519 20 G HA2 0.909 4.872 3.960 0.005 0.000 0.307 20 G HA3 0.909 4.872 3.960 0.005 0.000 0.307 20 G C -0.405 173.932 174.900 -0.938 0.000 1.266 20 G CA -0.260 44.137 45.100 -1.171 0.000 0.970 20 G HN 1.487 nan 8.290 nan 0.000 0.481 21 G N -1.625 106.467 108.800 -1.179 0.000 2.570 21 G HA2 0.627 4.590 3.960 0.005 0.000 0.310 21 G HA3 0.627 4.590 3.960 0.005 0.000 0.310 21 G C -1.928 172.553 174.900 -0.698 0.000 1.266 21 G CA -0.264 44.322 45.100 -0.857 0.000 0.825 21 G HN 1.227 nan 8.290 nan 0.000 0.483 22 V N 0.186 119.861 119.914 -0.398 0.000 2.686 22 V HA 0.524 4.647 4.120 0.005 0.000 0.306 22 V C -0.047 175.941 176.094 -0.177 0.000 1.065 22 V CA -0.742 61.362 62.300 -0.327 0.000 0.894 22 V CB 1.562 33.129 31.823 -0.427 0.000 1.004 22 V HN 0.667 nan 8.190 nan 0.000 0.424 23 V N 4.013 123.849 119.914 -0.130 0.000 2.555 23 V HA 0.187 4.310 4.120 0.005 0.000 0.286 23 V C 0.705 176.662 176.094 -0.228 0.000 1.044 23 V CA -0.347 61.796 62.300 -0.262 0.000 1.026 23 V CB 0.583 32.297 31.823 -0.181 0.000 0.981 23 V HN 0.939 nan 8.190 nan 0.000 0.480 24 N N 2.255 120.823 118.700 -0.221 0.000 2.381 24 N HA 0.113 4.856 4.740 0.005 0.000 0.241 24 N C 0.056 175.462 175.510 -0.174 0.000 1.279 24 N CA -0.352 52.601 53.050 -0.162 0.000 0.896 24 N CB 0.360 38.777 38.487 -0.116 0.000 1.118 24 N HN 0.695 nan 8.380 nan 0.000 0.438 25 S N 1.657 117.282 115.700 -0.124 0.000 2.572 25 S HA 0.049 4.522 4.470 0.005 0.000 0.279 25 S C 0.575 175.114 174.600 -0.103 0.000 1.341 25 S CA -0.493 57.641 58.200 -0.110 0.000 1.043 25 S CB 0.333 63.493 63.200 -0.067 0.000 0.887 25 S HN 0.701 nan 8.310 nan 0.000 0.516 26 N N -0.801 117.839 118.700 -0.100 0.000 2.741 26 N HA -0.177 4.566 4.740 0.005 0.000 0.251 26 N C -0.051 175.423 175.510 -0.061 0.000 1.112 26 N CA 0.908 53.921 53.050 -0.062 0.000 0.750 26 N CB -1.826 36.643 38.487 -0.030 0.000 1.119 26 N HN 0.809 nan 8.380 nan 0.000 0.561 27 A N -0.139 122.597 122.820 -0.140 0.000 2.511 27 A HA 0.298 4.622 4.320 0.005 0.000 0.242 27 A C 1.503 179.116 177.584 0.048 0.000 1.069 27 A CA 1.001 52.982 52.037 -0.093 0.000 0.763 27 A CB 0.369 19.219 19.000 -0.250 0.000 1.001 27 A HN 0.241 nan 8.150 nan 0.000 0.498 28 T N 1.456 116.094 114.554 0.139 0.000 2.837 28 T HA 0.164 4.517 4.350 0.005 0.000 0.248 28 T C 0.746 175.627 174.700 0.301 0.000 1.033 28 T CA 1.379 63.602 62.100 0.204 0.000 1.150 28 T CB -0.131 68.822 68.868 0.143 0.000 0.865 28 T HN 0.917 nan 8.240 nan 0.000 0.425 29 R N -0.273 120.378 120.500 0.252 0.000 2.753 29 R HA 0.482 4.825 4.340 0.005 0.000 0.272 29 R C -1.896 174.513 176.300 0.182 0.000 1.034 29 R CA -0.939 55.266 56.100 0.174 0.000 0.869 29 R CB 0.643 30.871 30.300 -0.120 0.000 1.264 29 R HN 0.298 nan 8.270 nan 0.000 0.481 30 F N -0.796 119.128 119.950 -0.043 0.000 2.645 30 F HA 0.811 5.341 4.527 0.005 0.000 0.310 30 F C -1.389 174.318 175.800 -0.155 0.000 1.102 30 F CA -0.692 57.239 58.000 -0.114 0.000 0.952 30 F CB 2.045 40.947 39.000 -0.165 0.000 1.326 30 F HN 0.861 nan 8.300 nan 0.000 0.456 31 S N 1.221 116.844 115.700 -0.128 0.000 2.595 31 S HA 0.843 5.316 4.470 0.005 0.000 0.281 31 S C -1.339 173.184 174.600 -0.129 0.000 1.117 31 S CA -0.829 57.202 58.200 -0.283 0.000 0.873 31 S CB 1.950 64.935 63.200 -0.357 0.000 1.108 31 S HN 0.773 nan 8.310 nan 0.000 0.477 32 I N 2.020 122.472 120.570 -0.195 0.000 2.404 32 I HA 0.436 4.610 4.170 0.005 0.000 0.293 32 I C -0.649 175.292 176.117 -0.292 0.000 0.992 32 I CA -0.634 60.578 61.300 -0.148 0.000 1.149 32 I CB 1.517 39.494 38.000 -0.038 0.000 1.315 32 I HN 0.594 nan 8.210 nan 0.000 0.446 33 N N 5.675 124.137 118.700 -0.396 0.000 2.296 33 N HA 0.518 5.261 4.740 0.005 0.000 0.294 33 N C -1.313 174.003 175.510 -0.324 0.000 1.033 33 N CA -0.437 52.340 53.050 -0.454 0.000 0.839 33 N CB 3.135 41.061 38.487 -0.935 0.000 1.395 33 N HN 0.145 nan 8.380 nan 0.000 0.479 34 V N 0.915 120.656 119.914 -0.289 0.000 2.487 34 V HA 0.865 4.988 4.120 0.005 0.000 0.298 34 V C 0.494 176.406 176.094 -0.303 0.000 1.028 34 V CA -0.288 61.862 62.300 -0.251 0.000 0.860 34 V CB 1.337 32.947 31.823 -0.356 0.000 0.991 34 V HN 0.944 nan 8.190 nan 0.000 0.427 35 G N 3.607 112.371 108.800 -0.060 0.000 2.562 35 G HA2 0.367 4.330 3.960 0.005 0.000 0.190 35 G HA3 0.367 4.330 3.960 0.005 0.000 0.190 35 G C -0.173 174.879 174.900 0.254 0.000 1.196 35 G CA 0.031 45.178 45.100 0.078 0.000 0.986 35 G HN 0.484 nan 8.290 nan 0.000 0.512 36 E N -0.912 119.400 120.200 0.186 0.000 2.367 36 E HA 0.324 4.677 4.350 0.005 0.000 0.204 36 E C 0.694 177.350 176.600 0.094 0.000 0.840 36 E CA 0.721 57.206 56.400 0.142 0.000 1.051 36 E CB 1.058 30.808 29.700 0.083 0.000 1.051 36 E HN 0.559 nan 8.360 nan 0.000 0.509 37 S N -1.065 114.690 115.700 0.091 0.000 2.727 37 S HA 0.112 4.585 4.470 0.005 0.000 0.278 37 S C 0.742 175.392 174.600 0.083 0.000 1.186 37 S CA -0.182 58.047 58.200 0.049 0.000 0.836 37 S CB 0.829 64.023 63.200 -0.011 0.000 1.186 37 S HN 0.033 nan 8.310 nan 0.000 0.499 38 T N -2.509 112.043 114.554 -0.004 0.000 3.113 38 T HA 0.092 4.445 4.350 0.005 0.000 0.263 38 T C 0.575 175.315 174.700 0.068 0.000 1.143 38 T CA 1.624 63.736 62.100 0.019 0.000 1.090 38 T CB -0.561 68.215 68.868 -0.153 0.000 0.922 38 T HN 0.591 nan 8.240 nan 0.000 0.521 39 D N 0.603 121.029 120.400 0.044 0.000 2.395 39 D HA 0.219 4.862 4.640 0.005 0.000 0.213 39 D C -0.282 176.030 176.300 0.021 0.000 1.110 39 D CA -0.243 53.773 54.000 0.026 0.000 0.835 39 D CB 0.277 41.155 40.800 0.130 0.000 0.965 39 D HN 0.322 nan 8.370 nan 0.000 0.505 40 S N 0.316 116.031 115.700 0.025 0.000 2.571 40 S HA 0.480 4.953 4.470 0.005 0.000 0.238 40 S C -1.240 173.375 174.600 0.025 0.000 1.153 40 S CA -0.648 57.565 58.200 0.022 0.000 1.141 40 S CB -0.221 63.002 63.200 0.039 0.000 1.133 40 S HN 0.116 nan 8.310 nan 0.000 0.464 41 I N 4.022 124.569 120.570 -0.038 0.000 2.447 41 I HA 0.462 4.635 4.170 0.005 0.000 0.287 41 I C 0.924 177.014 176.117 -0.046 0.000 1.023 41 I CA -0.718 60.558 61.300 -0.039 0.000 1.083 41 I CB 1.937 39.909 38.000 -0.048 0.000 1.245 41 I HN 0.666 nan 8.210 nan 0.000 0.434 42 A N 6.810 129.572 122.820 -0.097 0.000 1.975 42 A HA 0.236 4.559 4.320 0.005 0.000 0.215 42 A C 0.899 178.386 177.584 -0.162 0.000 1.170 42 A CA 0.931 52.937 52.037 -0.052 0.000 0.656 42 A CB 0.329 19.322 19.000 -0.011 0.000 0.821 42 A HN 0.594 nan 8.150 nan 0.000 0.449 43 M N 0.761 120.085 119.600 -0.459 0.000 2.090 43 M HA 0.285 4.768 4.480 0.005 0.000 0.277 43 M C -1.762 174.296 176.300 -0.402 0.000 0.935 43 M CA -0.481 54.454 55.300 -0.609 0.000 0.966 43 M CB 1.277 33.059 32.600 -1.363 0.000 1.635 43 M HN 0.448 nan 8.290 nan 0.000 0.446 44 H N 5.300 124.143 119.070 -0.379 0.000 2.519 44 H HA 0.569 5.128 4.556 0.005 0.000 0.316 44 H C -1.360 173.697 175.328 -0.452 0.000 1.065 44 H CA -0.108 55.766 56.048 -0.290 0.000 1.264 44 H CB 1.048 30.816 29.762 0.010 0.000 1.413 44 H HN 0.757 nan 8.280 nan 0.000 0.465 45 M N 5.434 124.583 119.600 -0.752 0.000 2.046 45 M HA 0.256 4.739 4.480 0.005 0.000 0.309 45 M C -1.585 174.167 176.300 -0.913 0.000 0.935 45 M CA -0.782 54.057 55.300 -0.769 0.000 0.915 45 M CB 0.578 32.844 32.600 -0.558 0.000 1.474 45 M HN 0.639 nan 8.290 nan 0.000 0.415 46 D N 2.739 122.554 120.400 -0.976 0.000 2.168 46 D HA 0.330 4.973 4.640 0.005 0.000 0.246 46 D C -1.367 174.473 176.300 -0.766 0.000 1.050 46 D CA 0.127 53.638 54.000 -0.815 0.000 0.857 46 D CB 0.862 41.248 40.800 -0.690 0.000 1.169 46 D HN 0.594 nan 8.370 nan 0.000 0.453 47 H N 2.130 120.678 119.070 -0.870 0.000 2.638 47 H HA 0.442 5.001 4.556 0.005 0.000 0.303 47 H C -0.316 174.681 175.328 -0.552 0.000 1.034 47 H CA -0.506 55.048 56.048 -0.823 0.000 1.225 47 H CB 0.752 29.563 29.762 -1.584 0.000 1.394 47 H HN 0.027 nan 8.280 nan 0.000 0.477 48 R N 3.299 123.592 120.500 -0.345 0.000 2.246 48 R HA 0.222 4.565 4.340 0.005 0.000 0.332 48 R C -0.129 175.912 176.300 -0.432 0.000 0.974 48 R CA -0.275 55.651 56.100 -0.291 0.000 0.837 48 R CB 0.603 30.770 30.300 -0.222 0.000 1.145 48 R HN 0.541 nan 8.270 nan 0.000 0.467 49 F N 0.011 119.989 119.950 0.046 0.000 2.147 49 F HA 0.054 4.585 4.527 0.006 0.000 0.291 49 F C 1.247 177.047 175.800 -0.000 0.000 1.093 49 F CA 0.638 58.678 58.000 0.067 0.000 1.263 49 F CB 0.454 39.549 39.000 0.157 0.000 1.036 49 F HN 0.283 nan 8.300 nan 0.000 0.481 50 S N -1.088 114.744 115.700 0.220 0.000 2.680 50 S HA 0.365 4.838 4.470 0.005 0.000 0.262 50 S C -2.026 172.681 174.600 0.179 0.000 1.138 50 S CA -0.331 57.946 58.200 0.129 0.000 1.072 50 S CB 0.224 63.495 63.200 0.118 0.000 1.097 50 S HN 0.155 nan 8.310 nan 0.000 0.468 51 Y N 4.687 124.966 120.300 -0.034 0.000 2.301 51 Y HA 0.528 5.081 4.550 0.005 0.000 0.325 51 Y C 0.471 176.337 175.900 -0.056 0.000 1.103 51 Y CA 0.420 58.496 58.100 -0.039 0.000 1.182 51 Y CB 0.759 39.182 38.460 -0.061 0.000 1.139 51 Y HN 1.058 nan 8.280 nan 0.000 0.443 52 G N 3.598 112.149 108.800 -0.415 0.000 2.596 52 G HA2 -0.334 3.629 3.960 0.005 0.000 0.304 52 G HA3 -0.334 3.629 3.960 0.005 0.000 0.304 52 G C 0.954 175.742 174.900 -0.186 0.000 1.189 52 G CA 0.618 45.496 45.100 -0.370 0.000 0.986 52 G HN 1.591 nan 8.290 nan 0.000 0.548 53 A N -0.168 122.550 122.820 -0.170 0.000 2.251 53 A HA 0.396 4.719 4.320 0.005 0.000 0.209 53 A C 0.721 178.251 177.584 -0.091 0.000 1.187 53 A CA 1.333 53.306 52.037 -0.108 0.000 0.823 53 A CB 0.009 18.951 19.000 -0.097 0.000 0.846 53 A HN 0.511 nan 8.150 nan 0.000 0.486 54 D N 1.034 121.383 120.400 -0.085 0.000 2.280 54 D HA 0.441 5.084 4.640 0.005 0.000 0.243 54 D C -0.469 175.772 176.300 -0.099 0.000 1.129 54 D CA 0.402 54.352 54.000 -0.083 0.000 0.848 54 D CB 0.973 41.749 40.800 -0.040 0.000 1.107 54 D HN 0.360 nan 8.370 nan 0.000 0.471 55 Q N 1.825 121.532 119.800 -0.155 0.000 2.274 55 Q HA 0.277 4.620 4.340 0.005 0.000 0.268 55 Q C -0.701 175.091 176.000 -0.347 0.000 1.015 55 Q CA -0.809 54.885 55.803 -0.182 0.000 0.775 55 Q CB 1.705 30.388 28.738 -0.091 0.000 1.256 55 Q HN 0.265 nan 8.270 nan 0.000 0.442 56 N N 0.374 118.689 118.700 -0.641 0.000 2.708 56 N HA -0.152 4.592 4.740 0.005 0.000 0.255 56 N C -1.404 173.311 175.510 -1.325 0.000 1.046 56 N CA 0.600 52.829 53.050 -1.369 0.000 0.715 56 N CB -0.833 37.286 38.487 -0.614 0.000 0.895 56 N HN 0.389 nan 8.380 nan 0.000 0.545 57 V N 0.193 119.417 119.914 -1.149 0.000 3.007 57 V HA 0.615 4.738 4.120 0.005 0.000 0.311 57 V C -0.667 175.217 176.094 -0.351 0.000 1.120 57 V CA -0.902 61.075 62.300 -0.539 0.000 0.980 57 V CB 2.615 34.245 31.823 -0.323 0.000 1.033 57 V HN 0.214 nan 8.190 nan 0.000 0.429 58 L N 5.303 126.432 121.223 -0.157 0.000 2.309 58 L HA 0.682 5.025 4.340 0.005 0.000 0.282 58 L C -0.862 175.844 176.870 -0.274 0.000 1.036 58 L CA -0.751 53.942 54.840 -0.245 0.000 0.806 58 L CB 1.860 43.789 42.059 -0.216 0.000 1.220 58 L HN 0.421 nan 8.230 nan 0.000 0.429 59 V N 4.820 124.516 119.914 -0.363 0.000 2.487 59 V HA 0.448 4.571 4.120 0.005 0.000 0.298 59 V C -0.325 175.524 176.094 -0.408 0.000 1.028 59 V CA -0.468 61.645 62.300 -0.312 0.000 0.860 59 V CB 2.063 33.720 31.823 -0.276 0.000 0.991 59 V HN 0.452 nan 8.190 nan 0.000 0.427 60 L N 5.070 126.070 121.223 -0.372 0.000 2.334 60 L HA 0.744 5.087 4.340 0.005 0.000 0.276 60 L C -0.033 176.571 176.870 -0.442 0.000 1.014 60 L CA 0.151 54.629 54.840 -0.603 0.000 0.815 60 L CB 1.812 43.377 42.059 -0.823 0.000 1.268 60 L HN 0.666 nan 8.230 nan 0.000 0.428 61 N N -0.486 117.983 118.700 -0.386 0.000 3.179 61 N HA 0.566 5.309 4.740 0.005 0.000 0.250 61 N C -1.734 173.974 175.510 0.331 0.000 1.507 61 N CA -0.392 52.750 53.050 0.152 0.000 0.883 61 N CB 1.957 40.557 38.487 0.190 0.000 1.435 61 N HN 0.566 nan 8.380 nan 0.000 0.532 62 S N -0.045 115.930 115.700 0.458 0.000 2.568 62 S HA 0.776 5.249 4.470 0.005 0.000 0.293 62 S C -1.343 173.320 174.600 0.105 0.000 1.089 62 S CA -0.721 57.648 58.200 0.282 0.000 0.945 62 S CB 2.026 65.378 63.200 0.253 0.000 1.077 62 S HN 0.489 nan 8.310 nan 0.000 0.485 63 L N 2.186 123.269 121.223 -0.232 0.000 2.356 63 L HA 0.717 5.060 4.340 0.005 0.000 0.277 63 L C -1.296 175.397 176.870 -0.295 0.000 0.996 63 L CA -0.565 53.896 54.840 -0.631 0.000 0.822 63 L CB 1.694 43.058 42.059 -1.158 0.000 1.256 63 L HN 0.678 nan 8.230 nan 0.000 0.413 64 V N 4.371 124.147 119.914 -0.231 0.000 2.427 64 V HA 0.251 4.374 4.120 0.005 0.000 0.286 64 V C -0.256 175.772 176.094 -0.110 0.000 1.034 64 V CA -0.740 61.500 62.300 -0.100 0.000 0.893 64 V CB 1.118 32.906 31.823 -0.059 0.000 0.982 64 V HN 0.835 nan 8.190 nan 0.000 0.452 65 H N 5.532 124.538 119.070 -0.106 0.000 3.070 65 H HA -0.001 4.558 4.556 0.005 0.000 0.313 65 H C 1.200 176.483 175.328 -0.075 0.000 0.997 65 H CA 1.738 57.732 56.048 -0.089 0.000 1.438 65 H CB -0.254 29.476 29.762 -0.052 0.000 1.455 65 H HN 0.846 nan 8.280 nan 0.000 0.575 66 N N 2.500 120.818 118.700 -0.637 0.000 2.713 66 N HA -0.263 4.480 4.740 0.005 0.000 0.251 66 N C -0.343 175.026 175.510 -0.235 0.000 1.117 66 N CA 0.624 53.404 53.050 -0.450 0.000 0.770 66 N CB -0.471 37.721 38.487 -0.492 0.000 1.137 66 N HN 0.364 nan 8.380 nan 0.000 0.566 67 V N -1.484 118.314 119.914 -0.194 0.000 3.054 67 V HA 0.523 4.646 4.120 0.005 0.000 0.227 67 V C 1.073 177.089 176.094 -0.131 0.000 1.252 67 V CA 1.113 63.338 62.300 -0.125 0.000 1.279 67 V CB 0.890 32.661 31.823 -0.087 0.000 1.118 67 V HN 0.620 nan 8.190 nan 0.000 0.504 68 G N -1.288 107.392 108.800 -0.198 0.000 2.334 68 G HA2 -0.039 3.924 3.960 0.005 0.000 0.315 68 G HA3 -0.039 3.924 3.960 0.005 0.000 0.315 68 G C -1.706 173.027 174.900 -0.278 0.000 1.284 68 G CA -0.647 44.305 45.100 -0.248 0.000 0.985 68 G HN 0.170 nan 8.290 nan 0.000 0.504 69 W N 1.303 122.585 121.300 -0.030 0.000 2.190 69 W HA 0.567 5.230 4.660 0.005 0.000 0.330 69 W C 1.045 177.563 176.519 -0.002 0.000 1.299 69 W CA -0.313 57.015 57.345 -0.028 0.000 1.215 69 W CB 0.832 30.265 29.460 -0.045 0.000 1.147 69 W HN 0.580 nan 8.180 nan 0.000 0.563 70 Q N 0.916 120.884 119.800 0.280 0.000 2.846 70 Q HA 0.100 4.443 4.340 0.005 0.000 0.185 70 Q C -0.178 175.929 176.000 0.178 0.000 1.105 70 Q CA -0.685 55.224 55.803 0.177 0.000 0.724 70 Q CB -0.583 28.240 28.738 0.143 0.000 4.033 70 Q HN 0.528 nan 8.270 nan 0.000 0.373 71 Q N 1.605 121.489 119.800 0.140 0.000 2.293 71 Q HA 0.066 4.409 4.340 0.005 0.000 0.263 71 Q C -0.874 175.215 176.000 0.147 0.000 1.002 71 Q CA 0.203 56.075 55.803 0.114 0.000 0.910 71 Q CB 0.467 29.252 28.738 0.078 0.000 1.185 71 Q HN 0.264 nan 8.270 nan 0.000 0.401 72 E N 3.474 123.734 120.200 0.099 0.000 2.366 72 E HA 0.121 4.474 4.350 0.005 0.000 0.266 72 E C -0.799 175.853 176.600 0.087 0.000 1.051 72 E CA 0.031 56.474 56.400 0.072 0.000 0.884 72 E CB 0.910 30.604 29.700 -0.010 0.000 1.006 72 E HN 0.565 nan 8.360 nan 0.000 0.417 73 E N 1.608 121.866 120.200 0.098 0.000 2.212 73 E HA 0.387 4.740 4.350 0.005 0.000 0.268 73 E C -0.626 175.967 176.600 -0.012 0.000 0.902 73 E CA -0.665 55.788 56.400 0.088 0.000 0.779 73 E CB 1.874 31.706 29.700 0.219 0.000 1.172 73 E HN 0.215 nan 8.360 nan 0.000 0.409 74 R N 0.886 121.372 120.500 -0.022 0.000 2.803 74 R HA 0.567 4.910 4.340 0.005 0.000 0.276 74 R C -0.939 175.332 176.300 -0.048 0.000 0.978 74 R CA -0.686 55.374 56.100 -0.066 0.000 0.939 74 R CB 2.300 32.559 30.300 -0.068 0.000 1.179 74 R HN 0.380 nan 8.270 nan 0.000 0.472 75 S N 0.319 115.981 115.700 -0.064 0.000 2.549 75 S HA 0.235 4.708 4.470 0.005 0.000 0.280 75 S C 0.215 174.800 174.600 -0.024 0.000 1.109 75 S CA -0.795 57.390 58.200 -0.026 0.000 0.905 75 S CB 1.221 64.414 63.200 -0.012 0.000 1.081 75 S HN 0.687 nan 8.310 nan 0.000 0.477 76 K N 2.446 122.846 120.400 0.000 0.000 2.379 76 K HA 0.198 4.521 4.320 0.005 0.000 0.194 76 K C -0.291 176.352 176.600 0.071 0.000 1.031 76 K CA 0.175 56.465 56.287 0.004 0.000 1.037 76 K CB -0.347 32.151 32.500 -0.003 0.000 0.824 76 K HN 0.438 nan 8.250 nan 0.000 0.516 77 K N 1.180 121.634 120.400 0.090 0.000 2.402 77 K HA 0.073 4.396 4.320 0.005 0.000 0.285 77 K C -1.028 175.717 176.600 0.242 0.000 1.054 77 K CA 0.132 56.489 56.287 0.117 0.000 1.001 77 K CB 0.070 32.615 32.500 0.076 0.000 0.946 77 K HN 0.069 nan 8.250 nan 0.000 0.473 78 F N 5.578 125.542 119.950 0.024 0.000 2.872 78 F HA 0.185 4.715 4.527 0.004 0.000 0.363 78 F C -2.024 173.776 175.800 -0.001 0.000 1.357 78 F CA -1.678 56.391 58.000 0.116 0.000 1.174 78 F CB 1.351 40.395 39.000 0.073 0.000 1.860 78 F HN 0.394 nan 8.300 nan 0.000 0.615 79 P HA 0.154 nan 4.420 nan 0.000 0.228 79 P C -1.070 175.787 177.300 -0.737 0.000 1.748 79 P CA 0.401 63.234 63.100 -0.445 0.000 0.909 79 P CB -0.568 30.890 31.700 -0.403 0.000 1.882 80 F N -0.599 119.227 119.950 -0.207 0.000 2.551 80 F HA 0.482 5.012 4.527 0.006 0.000 0.316 80 F C 0.666 176.591 175.800 0.208 0.000 1.089 80 F CA -0.517 57.428 58.000 -0.091 0.000 0.915 80 F CB 2.172 40.941 39.000 -0.385 0.000 1.186 80 F HN -0.274 nan 8.300 nan 0.000 0.456 81 T N 1.971 116.761 114.554 0.394 0.000 2.886 81 T HA 0.310 4.663 4.350 0.005 0.000 0.292 81 T C -0.599 174.180 174.700 0.132 0.000 1.012 81 T CA -1.089 61.190 62.100 0.298 0.000 0.982 81 T CB 1.465 70.436 68.868 0.172 0.000 1.018 81 T HN 0.359 nan 8.240 nan 0.000 0.451 82 K N 1.210 121.569 120.400 -0.068 0.000 2.489 82 K HA 0.340 4.663 4.320 0.005 0.000 0.278 82 K C 1.357 177.889 176.600 -0.113 0.000 1.000 82 K CA 1.035 57.160 56.287 -0.270 0.000 1.012 82 K CB 0.209 32.511 32.500 -0.330 0.000 0.903 82 K HN 0.962 nan 8.250 nan 0.000 0.485 83 G N 2.082 110.806 108.800 -0.126 0.000 2.205 83 G HA2 -0.216 3.747 3.960 0.005 0.000 0.261 83 G HA3 -0.216 3.747 3.960 0.005 0.000 0.261 83 G C -0.271 174.590 174.900 -0.065 0.000 0.980 83 G CA 0.255 45.303 45.100 -0.086 0.000 0.632 83 G HN 0.632 nan 8.290 nan 0.000 0.533 84 D N -0.327 120.058 120.400 -0.024 0.000 2.392 84 D HA 0.544 5.187 4.640 0.005 0.000 0.246 84 D C 0.346 176.652 176.300 0.009 0.000 1.013 84 D CA -0.610 53.410 54.000 0.032 0.000 0.993 84 D CB 0.466 41.333 40.800 0.112 0.000 1.219 84 D HN 0.262 nan 8.370 nan 0.000 0.538 85 H N 0.002 119.120 119.070 0.080 0.000 2.615 85 H HA 0.341 4.900 4.556 0.005 0.000 0.363 85 H C -0.284 175.158 175.328 0.190 0.000 1.148 85 H CA 0.189 56.272 56.048 0.058 0.000 1.401 85 H CB 0.662 30.429 29.762 0.009 0.000 1.461 85 H HN 0.330 nan 8.280 nan 0.000 0.588 86 F N -0.578 119.475 119.950 0.172 0.000 2.664 86 F HA 0.502 5.032 4.527 0.005 0.000 0.317 86 F C -1.093 174.802 175.800 0.158 0.000 1.108 86 F CA -1.069 57.041 58.000 0.185 0.000 0.957 86 F CB 1.924 41.114 39.000 0.318 0.000 1.365 86 F HN 0.378 nan 8.300 nan 0.000 0.475 87 Q N 1.095 121.088 119.800 0.321 0.000 2.295 87 Q HA 0.598 4.941 4.340 0.005 0.000 0.268 87 Q C -2.001 174.176 176.000 0.296 0.000 1.010 87 Q CA -0.544 55.367 55.803 0.180 0.000 0.856 87 Q CB 2.664 31.518 28.738 0.193 0.000 1.349 87 Q HN 0.939 nan 8.270 nan 0.000 0.412 88 T N 2.210 116.921 114.554 0.262 0.000 2.916 88 T HA 0.531 4.884 4.350 0.005 0.000 0.298 88 T C -1.015 173.803 174.700 0.196 0.000 1.031 88 T CA -0.474 61.787 62.100 0.269 0.000 0.993 88 T CB 1.863 70.928 68.868 0.327 0.000 1.045 88 T HN 0.470 nan 8.240 nan 0.000 0.454 89 T N 3.107 117.790 114.554 0.215 0.000 2.829 89 T HA 0.697 5.050 4.350 0.005 0.000 0.280 89 T C -0.467 174.405 174.700 0.287 0.000 0.999 89 T CA -0.514 61.731 62.100 0.242 0.000 0.983 89 T CB 0.613 69.636 68.868 0.259 0.000 0.968 89 T HN 0.431 nan 8.240 nan 0.000 0.446 90 I N 2.955 123.721 120.570 0.326 0.000 2.498 90 I HA 0.500 4.674 4.170 0.005 0.000 0.290 90 I C 0.016 176.452 176.117 0.532 0.000 1.032 90 I CA -0.707 60.850 61.300 0.429 0.000 1.073 90 I CB 2.361 40.617 38.000 0.426 0.000 1.251 90 I HN 0.634 nan 8.210 nan 0.000 0.426 91 T N 3.184 118.007 114.554 0.448 0.000 2.887 91 T HA 0.811 5.164 4.350 0.005 0.000 0.292 91 T C -0.758 174.167 174.700 0.375 0.000 1.087 91 T CA -0.794 61.428 62.100 0.204 0.000 1.009 91 T CB 2.166 70.840 68.868 -0.324 0.000 1.203 91 T HN 0.437 nan 8.240 nan 0.000 0.518 92 F N -0.960 118.969 119.950 -0.035 0.000 2.686 92 F HA 0.817 5.347 4.527 0.005 0.000 0.311 92 F C -1.332 174.391 175.800 -0.127 0.000 1.128 92 F CA -1.281 56.644 58.000 -0.126 0.000 0.946 92 F CB 0.889 39.560 39.000 -0.549 0.000 1.336 92 F HN 0.692 nan 8.300 nan 0.000 0.457 93 D N -1.475 118.942 120.400 0.027 0.000 2.712 93 D HA 0.320 4.963 4.640 0.005 0.000 0.252 93 D C 0.759 177.042 176.300 -0.027 0.000 1.123 93 D CA 0.048 54.015 54.000 -0.055 0.000 1.109 93 D CB 0.332 41.160 40.800 0.047 0.000 1.313 93 D HN 0.672 nan 8.370 nan 0.000 0.629 94 T N -3.888 110.587 114.554 -0.131 0.000 3.113 94 T HA -0.010 4.343 4.350 0.005 0.000 0.263 94 T C 0.792 175.198 174.700 -0.490 0.000 1.143 94 T CA 1.103 63.031 62.100 -0.286 0.000 1.090 94 T CB -0.611 68.034 68.868 -0.372 0.000 0.922 94 T HN 0.477 nan 8.240 nan 0.000 0.521 95 H N -0.008 119.030 119.070 -0.053 0.000 2.855 95 H HA 0.340 4.900 4.556 0.005 0.000 0.259 95 H C -0.003 175.245 175.328 -0.133 0.000 0.972 95 H CA 0.237 56.240 56.048 -0.074 0.000 1.213 95 H CB 1.023 30.759 29.762 -0.043 0.000 1.451 95 H HN 0.273 nan 8.280 nan 0.000 0.484 96 T N 0.145 114.636 114.554 -0.106 0.000 2.993 96 T HA 0.291 4.644 4.350 0.005 0.000 0.312 96 T C -1.190 173.305 174.700 -0.341 0.000 1.115 96 T CA -0.722 61.217 62.100 -0.268 0.000 1.027 96 T CB 1.597 70.160 68.868 -0.508 0.000 1.116 96 T HN -0.095 nan 8.240 nan 0.000 0.464 97 F N 2.136 122.010 119.950 -0.127 0.000 2.410 97 F HA 0.506 5.035 4.527 0.004 0.000 0.349 97 F C -0.267 175.482 175.800 -0.084 0.000 1.117 97 F CA -0.655 57.370 58.000 0.042 0.000 1.104 97 F CB 0.796 39.875 39.000 0.133 0.000 1.122 97 F HN 0.515 nan 8.300 nan 0.000 0.483 98 Y N 4.459 124.965 120.300 0.344 0.000 2.342 98 Y HA 0.571 5.123 4.550 0.004 0.000 0.338 98 Y C -0.215 175.841 175.900 0.260 0.000 0.965 98 Y CA -0.679 57.571 58.100 0.250 0.000 1.159 98 Y CB 0.972 39.541 38.460 0.181 0.000 1.157 98 Y HN 0.341 nan 8.280 nan 0.000 0.486 99 I N 3.285 124.065 120.570 0.350 0.000 2.433 99 I HA 0.343 4.516 4.170 0.005 0.000 0.292 99 I C -0.669 175.585 176.117 0.229 0.000 1.001 99 I CA -0.719 60.739 61.300 0.263 0.000 1.119 99 I CB 2.012 40.111 38.000 0.166 0.000 1.289 99 I HN 0.504 nan 8.210 nan 0.000 0.438 100 Q N 6.037 125.969 119.800 0.219 0.000 2.330 100 Q HA 0.631 4.974 4.340 0.005 0.000 0.269 100 Q C -1.446 174.656 176.000 0.169 0.000 1.022 100 Q CA -0.601 55.310 55.803 0.180 0.000 0.796 100 Q CB 1.695 30.540 28.738 0.178 0.000 1.271 100 Q HN 0.587 nan 8.270 nan 0.000 0.450 101 L N 1.398 122.699 121.223 0.131 0.000 2.488 101 L HA 0.347 4.690 4.340 0.005 0.000 0.249 101 L C 1.345 178.260 176.870 0.074 0.000 1.151 101 L CA -0.492 54.417 54.840 0.115 0.000 0.806 101 L CB 0.821 42.901 42.059 0.036 0.000 1.261 101 L HN 0.790 nan 8.230 nan 0.000 0.484 102 S N 0.504 116.221 115.700 0.028 0.000 2.383 102 S HA -0.163 4.310 4.470 0.005 0.000 0.229 102 S C 1.261 175.861 174.600 0.000 0.000 1.030 102 S CA 1.608 59.828 58.200 0.034 0.000 1.002 102 S CB -0.544 62.663 63.200 0.011 0.000 0.829 102 S HN 0.829 nan 8.310 nan 0.000 0.467 103 N N 0.910 119.583 118.700 -0.046 0.000 2.322 103 N HA 0.191 4.934 4.740 0.005 0.000 0.194 103 N C 1.059 176.570 175.510 0.001 0.000 1.126 103 N CA 0.789 53.822 53.050 -0.029 0.000 0.845 103 N CB -0.200 38.252 38.487 -0.058 0.000 0.976 103 N HN 0.469 nan 8.380 nan 0.000 0.475 104 G N -0.291 108.522 108.800 0.022 0.000 2.217 104 G HA2 -0.290 3.673 3.960 0.005 0.000 0.246 104 G HA3 -0.290 3.673 3.960 0.005 0.000 0.246 104 G C -0.224 174.703 174.900 0.046 0.000 0.990 104 G CA 0.102 45.226 45.100 0.040 0.000 0.627 104 G HN 0.487 nan 8.290 nan 0.000 0.522 105 E N 1.337 121.558 120.200 0.033 0.000 2.404 105 E HA 0.460 4.813 4.350 0.005 0.000 0.261 105 E C 0.801 177.445 176.600 0.073 0.000 1.074 105 E CA 0.792 57.219 56.400 0.045 0.000 0.917 105 E CB 0.586 30.303 29.700 0.029 0.000 0.965 105 E HN 0.485 nan 8.360 nan 0.000 0.433 106 T N -1.659 112.948 114.554 0.090 0.000 2.924 106 T HA 0.624 4.977 4.350 0.005 0.000 0.291 106 T C -0.680 174.091 174.700 0.118 0.000 1.045 106 T CA -0.925 61.249 62.100 0.124 0.000 1.015 106 T CB 1.705 70.666 68.868 0.155 0.000 1.103 106 T HN 0.267 nan 8.240 nan 0.000 0.496 107 V N 0.336 120.331 119.914 0.135 0.000 2.888 107 V HA 0.771 4.895 4.120 0.005 0.000 0.309 107 V C -1.883 174.300 176.094 0.148 0.000 1.114 107 V CA -0.670 61.697 62.300 0.112 0.000 0.940 107 V CB 2.142 34.001 31.823 0.061 0.000 1.021 107 V HN 1.072 nan 8.190 nan 0.000 0.426 108 E N 4.595 124.876 120.200 0.135 0.000 2.227 108 E HA 0.714 5.067 4.350 0.005 0.000 0.268 108 E C -1.584 175.128 176.600 0.186 0.000 0.907 108 E CA -0.221 56.242 56.400 0.106 0.000 0.786 108 E CB 2.346 32.064 29.700 0.029 0.000 1.191 108 E HN 0.643 nan 8.360 nan 0.000 0.411 109 F N 3.289 123.243 119.950 0.007 0.000 2.581 109 F HA 0.482 5.012 4.527 0.004 0.000 0.311 109 F C -2.573 173.290 175.800 0.104 0.000 1.113 109 F CA -2.586 55.440 58.000 0.043 0.000 0.935 109 F CB 1.818 40.830 39.000 0.020 0.000 1.232 109 F HN 0.256 nan 8.300 nan 0.000 0.445 110 P HA -0.036 nan 4.420 nan 0.000 0.265 110 P C -1.074 176.119 177.300 -0.179 0.000 1.193 110 P CA 0.211 63.122 63.100 -0.316 0.000 0.765 110 P CB 0.487 31.976 31.700 -0.352 0.000 0.823 111 N N 2.947 121.624 118.700 -0.038 0.000 2.663 111 N HA 0.053 4.796 4.740 0.005 0.000 0.250 111 N C 1.231 176.745 175.510 0.007 0.000 1.129 111 N CA -0.490 52.578 53.050 0.029 0.000 0.995 111 N CB 0.045 38.395 38.487 -0.228 0.000 1.324 111 N HN 0.220 nan 8.380 nan 0.000 0.512 112 R N 1.712 122.222 120.500 0.018 0.000 2.152 112 R HA -0.087 4.256 4.340 0.005 0.000 0.232 112 R C 0.748 177.061 176.300 0.021 0.000 1.117 112 R CA 1.397 57.490 56.100 -0.010 0.000 0.981 112 R CB -0.059 30.230 30.300 -0.020 0.000 0.870 112 R HN 0.658 nan 8.270 nan 0.000 0.451 113 N N 0.369 119.102 118.700 0.054 0.000 2.280 113 N HA 0.058 4.801 4.740 0.005 0.000 0.192 113 N C -0.557 174.952 175.510 -0.001 0.000 1.109 113 N CA -0.144 52.928 53.050 0.038 0.000 0.855 113 N CB 0.440 38.968 38.487 0.069 0.000 0.974 113 N HN -0.050 nan 8.380 nan 0.000 0.482 114 K N 1.181 121.562 120.400 -0.033 0.000 3.096 114 K HA -0.144 4.179 4.320 0.005 0.000 0.266 114 K C -1.276 175.259 176.600 -0.108 0.000 1.043 114 K CA 0.529 56.751 56.287 -0.110 0.000 0.758 114 K CB -1.334 31.091 32.500 -0.125 0.000 1.260 114 K HN 0.354 nan 8.250 nan 0.000 0.481 115 D N -0.094 120.249 120.400 -0.094 0.000 2.341 115 D HA 0.211 4.854 4.640 0.005 0.000 0.245 115 D C 1.060 177.184 176.300 -0.294 0.000 1.106 115 D CA 0.415 54.286 54.000 -0.215 0.000 0.905 115 D CB 1.341 41.974 40.800 -0.278 0.000 1.202 115 D HN 0.345 nan 8.370 nan 0.000 0.426 116 A N 0.767 123.420 122.820 -0.279 0.000 2.303 116 A HA 0.517 4.840 4.320 0.005 0.000 0.217 116 A C 0.498 177.980 177.584 -0.170 0.000 1.205 116 A CA 0.433 52.386 52.037 -0.140 0.000 0.875 116 A CB 0.429 19.360 19.000 -0.115 0.000 0.910 116 A HN 0.561 nan 8.150 nan 0.000 0.501 117 A N -0.998 121.517 122.820 -0.508 0.000 2.604 117 A HA 0.722 5.045 4.320 0.005 0.000 0.295 117 A C -1.688 175.444 177.584 -0.753 0.000 1.067 117 A CA -0.441 51.363 52.037 -0.388 0.000 0.683 117 A CB 0.758 19.681 19.000 -0.129 0.000 1.281 117 A HN 0.288 nan 8.150 nan 0.000 0.407 118 F N 0.144 120.160 119.950 0.110 0.000 2.569 118 F HA 0.458 4.988 4.527 0.005 0.000 0.312 118 F C 0.586 176.491 175.800 0.175 0.000 1.109 118 F CA -0.611 57.455 58.000 0.111 0.000 0.919 118 F CB 2.649 41.720 39.000 0.118 0.000 1.211 118 F HN 0.600 nan 8.300 nan 0.000 0.446 119 N N 1.337 120.216 118.700 0.298 0.000 2.203 119 N HA 0.284 5.027 4.740 0.005 0.000 0.207 119 N C -1.311 174.322 175.510 0.204 0.000 1.130 119 N CA 0.116 53.295 53.050 0.216 0.000 0.861 119 N CB 0.662 39.229 38.487 0.132 0.000 1.005 119 N HN 0.335 nan 8.380 nan 0.000 0.507 120 L N 0.698 122.068 121.223 0.244 0.000 2.470 120 L HA 0.587 4.930 4.340 0.005 0.000 0.268 120 L C -1.822 175.192 176.870 0.239 0.000 0.964 120 L CA -0.699 54.272 54.840 0.218 0.000 0.839 120 L CB 1.473 43.656 42.059 0.207 0.000 1.276 120 L HN -0.108 nan 8.230 nan 0.000 0.403 121 I N 5.997 126.694 120.570 0.212 0.000 2.466 121 I HA 0.586 4.759 4.170 0.005 0.000 0.289 121 I C -1.200 175.049 176.117 0.220 0.000 1.026 121 I CA -0.380 61.010 61.300 0.149 0.000 1.078 121 I CB 1.734 39.779 38.000 0.075 0.000 1.249 121 I HN 0.655 nan 8.210 nan 0.000 0.429 122 Y N 4.841 125.163 120.300 0.037 0.000 2.625 122 Y HA 0.816 5.370 4.550 0.006 0.000 0.338 122 Y C -1.937 173.995 175.900 0.052 0.000 1.123 122 Y CA -1.463 56.662 58.100 0.041 0.000 1.046 122 Y CB 1.292 39.778 38.460 0.043 0.000 1.299 122 Y HN 0.442 nan 8.280 nan 0.000 0.464 123 L N 2.546 123.913 121.223 0.239 0.000 2.346 123 L HA 1.021 5.364 4.340 0.005 0.000 0.274 123 L C -0.888 176.142 176.870 0.267 0.000 1.007 123 L CA -0.582 54.352 54.840 0.158 0.000 0.818 123 L CB 1.700 43.841 42.059 0.138 0.000 1.284 123 L HN 1.062 nan 8.230 nan 0.000 0.424 124 A N 2.740 125.692 122.820 0.221 0.000 2.527 124 A HA 0.963 5.286 4.320 0.005 0.000 0.293 124 A C -0.021 177.666 177.584 0.172 0.000 1.117 124 A CA -0.017 52.157 52.037 0.229 0.000 0.723 124 A CB 1.186 20.374 19.000 0.314 0.000 1.313 124 A HN 1.621 nan 8.150 nan 0.000 0.411 125 G N 0.116 108.997 108.800 0.136 0.000 2.512 125 G HA2 -0.016 3.947 3.960 0.005 0.000 0.210 125 G HA3 -0.016 3.947 3.960 0.005 0.000 0.210 125 G C -0.935 174.031 174.900 0.110 0.000 1.295 125 G CA 0.014 45.189 45.100 0.125 0.000 0.934 125 G HN 0.830 nan 8.290 nan 0.000 0.554 126 D N 2.296 122.775 120.400 0.132 0.000 2.896 126 D HA 0.587 5.230 4.640 0.005 0.000 0.240 126 D C 0.674 176.931 176.300 -0.071 0.000 1.193 126 D CA 1.190 55.217 54.000 0.045 0.000 0.983 126 D CB 0.222 41.054 40.800 0.053 0.000 1.074 126 D HN 1.058 nan 8.370 nan 0.000 0.496 127 A N 1.076 123.807 122.820 -0.148 0.000 2.581 127 A HA 0.829 5.152 4.320 0.005 0.000 0.290 127 A C -0.911 176.566 177.584 -0.177 0.000 1.119 127 A CA -1.046 50.788 52.037 -0.338 0.000 0.670 127 A CB 1.854 20.252 19.000 -1.003 0.000 1.280 127 A HN 0.250 nan 8.150 nan 0.000 0.425 128 R N 0.089 120.491 120.500 -0.163 0.000 2.740 128 R HA 0.790 5.133 4.340 0.005 0.000 0.273 128 R C -1.694 174.531 176.300 -0.124 0.000 0.998 128 R CA -0.779 55.259 56.100 -0.104 0.000 0.900 128 R CB 1.230 31.475 30.300 -0.091 0.000 1.223 128 R HN 0.507 nan 8.270 nan 0.000 0.466 129 L N 1.383 122.549 121.223 -0.095 0.000 2.343 129 L HA 0.410 4.753 4.340 0.005 0.000 0.275 129 L C 1.004 177.807 176.870 -0.113 0.000 1.056 129 L CA -0.501 54.251 54.840 -0.148 0.000 0.804 129 L CB 2.063 44.058 42.059 -0.106 0.000 1.203 129 L HN 1.047 nan 8.230 nan 0.000 0.440 130 T N -1.821 112.657 114.554 -0.127 0.000 2.959 130 T HA 0.248 4.601 4.350 0.005 0.000 0.254 130 T C -0.099 174.686 174.700 0.141 0.000 1.003 130 T CA -0.146 61.965 62.100 0.017 0.000 0.950 130 T CB 0.213 69.130 68.868 0.081 0.000 1.090 130 T HN 0.408 nan 8.240 nan 0.000 0.503 131 F N -0.415 119.494 119.950 -0.068 0.000 2.713 131 F HA 0.840 5.369 4.527 0.005 0.000 0.311 131 F C -1.974 173.803 175.800 -0.037 0.000 1.141 131 F CA -1.670 56.303 58.000 -0.045 0.000 0.939 131 F CB 1.761 40.735 39.000 -0.044 0.000 1.325 131 F HN -0.005 nan 8.300 nan 0.000 0.453 132 V N 1.881 121.873 119.914 0.130 0.000 2.932 132 V HA 0.725 4.848 4.120 0.005 0.000 0.307 132 V C -1.660 174.525 176.094 0.151 0.000 1.147 132 V CA -0.676 61.632 62.300 0.013 0.000 0.951 132 V CB 2.521 34.329 31.823 -0.025 0.000 1.031 132 V HN 0.982 nan 8.190 nan 0.000 0.426 133 R N 4.960 125.534 120.500 0.124 0.000 2.532 133 R HA 0.701 5.045 4.340 0.005 0.000 0.297 133 R C -1.822 174.517 176.300 0.065 0.000 0.984 133 R CA -0.777 55.394 56.100 0.118 0.000 0.884 133 R CB 2.218 32.608 30.300 0.150 0.000 1.182 133 R HN 0.566 nan 8.270 nan 0.000 0.442 134 L N 3.054 124.309 121.223 0.054 0.000 2.457 134 L HA 0.395 4.738 4.340 0.005 0.000 0.266 134 L C -0.871 176.055 176.870 0.093 0.000 0.979 134 L CA 0.076 54.934 54.840 0.030 0.000 0.857 134 L CB 1.083 43.131 42.059 -0.018 0.000 1.213 134 L HN 0.831 nan 8.230 nan 0.000 0.418 135 E N 0.000 120.285 120.200 0.141 0.000 2.725 135 E HA 0.000 4.353 4.350 0.005 0.000 0.291 135 E CA 0.000 56.487 56.400 0.145 0.000 0.976 135 E CB 0.000 29.765 29.700 0.109 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440