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 3dp1_1_B DATA FIRST_RESID 10 DATA SEQUENCE SQFFIEHILQ ILPHRYPMLL VDRITELQAN QKIVAYKNIT FNEDVFNGHF DATA SEQUENCE PNKPIFPGVL IVEGMAQSGG FLAFTSLWGF DPEIAKTKIV YFMTIDKVKF DATA SEQUENCE RIPVTPGDRL EYHLEVLKHK GMIWQVGGTA QVDGKVVAEA ELKAMIAER 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.581 174.600 -0.031 0.000 1.055 10 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 10 S CB 0.000 63.217 63.200 0.029 0.000 0.593 11 Q N 0.931 120.568 119.800 -0.272 0.000 2.333 11 Q HA 0.522 4.857 4.340 -0.008 0.000 0.268 11 Q C -1.898 173.802 176.000 -0.500 0.000 1.007 11 Q CA -0.260 55.385 55.803 -0.263 0.000 0.810 11 Q CB 1.060 29.665 28.738 -0.221 0.000 1.264 11 Q HN 0.373 nan 8.270 nan 0.000 0.452 12 F N 2.469 122.215 119.950 -0.339 0.000 2.480 12 F HA 0.509 5.029 4.527 -0.013 0.000 0.329 12 F C -0.221 175.419 175.800 -0.266 0.000 1.091 12 F CA -0.548 57.322 58.000 -0.216 0.000 0.972 12 F CB 0.979 39.889 39.000 -0.151 0.000 1.150 12 F HN 0.396 nan 8.300 nan 0.000 0.467 13 F N 1.862 122.051 119.950 0.398 0.000 2.518 13 F HA 0.372 4.893 4.527 -0.011 0.000 0.338 13 F C 1.410 177.269 175.800 0.099 0.000 1.065 13 F CA -0.790 57.306 58.000 0.160 0.000 1.012 13 F CB 0.411 39.468 39.000 0.096 0.000 1.297 13 F HN 0.354 nan 8.300 nan 0.000 0.489 14 I N 1.266 121.953 120.570 0.196 0.000 2.181 14 I HA -0.332 3.833 4.170 -0.008 0.000 0.247 14 I C 2.069 178.249 176.117 0.105 0.000 1.081 14 I CA 1.865 63.225 61.300 0.100 0.000 1.340 14 I CB -0.589 37.450 38.000 0.064 0.000 1.036 14 I HN 0.719 nan 8.210 nan 0.000 0.417 15 E N -1.066 119.167 120.200 0.054 0.000 2.085 15 E HA -0.274 4.071 4.350 -0.008 0.000 0.194 15 E C 2.121 178.757 176.600 0.061 0.000 0.994 15 E CA 1.752 58.140 56.400 -0.021 0.000 0.801 15 E CB -0.720 28.876 29.700 -0.173 0.000 0.743 15 E HN 0.611 nan 8.360 nan 0.000 0.453 16 H N 0.692 119.933 119.070 0.285 0.000 2.326 16 H HA -0.011 4.539 4.556 -0.011 0.000 0.301 16 H C 2.374 178.011 175.328 0.514 0.000 1.081 16 H CA 1.294 57.611 56.048 0.449 0.000 1.334 16 H CB -0.272 29.714 29.762 0.373 0.000 1.385 16 H HN 0.186 nan 8.280 nan 0.000 0.504 17 I N 0.900 121.730 120.570 0.434 0.000 2.208 17 I HA -0.282 3.883 4.170 -0.008 0.000 0.245 17 I C 2.428 178.697 176.117 0.254 0.000 1.097 17 I CA 1.023 62.501 61.300 0.296 0.000 1.363 17 I CB -0.376 37.657 38.000 0.055 0.000 1.051 17 I HN 0.095 nan 8.210 nan 0.000 0.413 18 L N -0.020 121.317 121.223 0.190 0.000 2.187 18 L HA -0.247 4.089 4.340 -0.008 0.000 0.213 18 L C 2.378 179.322 176.870 0.124 0.000 1.100 18 L CA 1.330 56.250 54.840 0.133 0.000 0.765 18 L CB -0.472 41.646 42.059 0.099 0.000 0.904 18 L HN 0.357 nan 8.230 nan 0.000 0.437 19 Q N -1.030 118.883 119.800 0.189 0.000 2.424 19 Q HA -0.004 4.331 4.340 -0.008 0.000 0.204 19 Q C 1.705 177.697 176.000 -0.014 0.000 0.933 19 Q CA 0.477 56.342 55.803 0.104 0.000 0.929 19 Q CB 0.532 29.377 28.738 0.177 0.000 1.037 19 Q HN 0.450 nan 8.270 nan 0.000 0.511 20 I N -0.390 120.216 120.570 0.061 0.000 3.194 20 I HA 0.071 4.236 4.170 -0.008 0.000 0.271 20 I C 0.779 176.782 176.117 -0.190 0.000 1.150 20 I CA 0.545 61.746 61.300 -0.164 0.000 1.440 20 I CB -0.202 37.737 38.000 -0.102 0.000 1.276 20 I HN 0.076 nan 8.210 nan 0.000 0.457 21 L N 3.523 124.765 121.223 0.032 0.000 2.326 21 L HA 0.200 4.535 4.340 -0.008 0.000 0.278 21 L C -1.139 175.793 176.870 0.102 0.000 1.092 21 L CA -1.123 53.775 54.840 0.097 0.000 0.810 21 L CB 0.867 43.028 42.059 0.169 0.000 1.153 21 L HN -0.036 nan 8.230 nan 0.000 0.439 22 P HA -0.043 nan 4.420 nan 0.000 0.231 22 P C 0.040 177.334 177.300 -0.010 0.000 1.168 22 P CA 0.408 63.498 63.100 -0.017 0.000 0.779 22 P CB 0.117 31.750 31.700 -0.111 0.000 0.844 23 H N 0.752 119.819 119.070 -0.004 0.000 2.897 23 H HA 0.259 4.812 4.556 -0.005 0.000 0.347 23 H C 1.109 176.447 175.328 0.017 0.000 1.068 23 H CA 0.673 56.723 56.048 0.004 0.000 1.426 23 H CB 0.266 30.032 29.762 0.007 0.000 1.410 23 H HN -0.054 nan 8.280 nan 0.000 0.597 24 R N 1.008 121.579 120.500 0.119 0.000 2.922 24 R HA 0.207 4.542 4.340 -0.008 0.000 0.256 24 R C -0.857 175.516 176.300 0.121 0.000 1.138 24 R CA -1.305 54.863 56.100 0.113 0.000 0.995 24 R CB 0.842 31.192 30.300 0.083 0.000 1.226 24 R HN 0.658 nan 8.270 nan 0.000 0.481 25 Y N 3.685 124.000 120.300 0.026 0.000 2.712 25 Y HA 0.060 4.596 4.550 -0.024 0.000 0.333 25 Y C -1.193 174.709 175.900 0.004 0.000 1.225 25 Y CA -0.381 57.729 58.100 0.015 0.000 1.499 25 Y CB 0.588 39.054 38.460 0.009 0.000 1.288 25 Y HN 0.282 nan 8.280 nan 0.000 0.575 26 P HA 0.176 nan 4.420 nan 0.000 0.240 26 P C -0.531 176.551 177.300 -0.362 0.000 1.854 26 P CA 0.090 62.612 63.100 -0.963 0.000 1.081 26 P CB 0.376 31.289 31.700 -1.311 0.000 1.646 27 M N -0.061 119.451 119.600 -0.147 0.000 2.414 27 M HA 0.194 4.669 4.480 -0.008 0.000 0.357 27 M C -0.038 176.297 176.300 0.059 0.000 1.059 27 M CA -0.490 54.788 55.300 -0.036 0.000 0.959 27 M CB 0.543 33.143 32.600 0.000 0.000 1.522 27 M HN 0.022 nan 8.290 nan 0.000 0.551 28 L N 2.140 123.397 121.223 0.057 0.000 2.282 28 L HA 0.350 4.685 4.340 -0.008 0.000 0.287 28 L C -0.045 176.839 176.870 0.024 0.000 1.075 28 L CA 0.408 55.281 54.840 0.056 0.000 0.839 28 L CB 0.028 42.141 42.059 0.090 0.000 1.219 28 L HN 0.228 nan 8.230 nan 0.000 0.434 29 L N 5.847 127.064 121.223 -0.010 0.000 2.912 29 L HA 0.359 4.694 4.340 -0.008 0.000 0.240 29 L C -0.534 176.390 176.870 0.091 0.000 1.262 29 L CA -0.254 54.620 54.840 0.058 0.000 1.058 29 L CB 0.067 42.187 42.059 0.101 0.000 1.383 29 L HN 0.334 nan 8.230 nan 0.000 0.512 30 V N -0.889 119.035 119.914 0.017 0.000 2.525 30 V HA 0.244 4.359 4.120 -0.008 0.000 0.299 30 V C -0.071 175.966 176.094 -0.095 0.000 1.034 30 V CA -0.488 61.818 62.300 0.009 0.000 0.863 30 V CB 2.235 34.013 31.823 -0.075 0.000 0.999 30 V HN 0.097 nan 8.190 nan 0.000 0.423 31 D N 2.736 123.021 120.400 -0.191 0.000 2.277 31 D HA 0.149 4.784 4.640 -0.008 0.000 0.209 31 D C 0.840 176.932 176.300 -0.347 0.000 0.970 31 D CA 0.657 54.513 54.000 -0.240 0.000 0.874 31 D CB 0.873 41.523 40.800 -0.250 0.000 0.982 31 D HN 0.466 nan 8.370 nan 0.000 0.504 32 R N -0.112 120.046 120.500 -0.570 0.000 2.634 32 R HA 0.418 4.753 4.340 -0.008 0.000 0.263 32 R C -1.808 174.210 176.300 -0.470 0.000 1.060 32 R CA -0.506 55.265 56.100 -0.548 0.000 0.898 32 R CB 1.392 31.288 30.300 -0.673 0.000 1.253 32 R HN -0.185 nan 8.270 nan 0.000 0.461 33 I N 3.310 123.680 120.570 -0.333 0.000 2.355 33 I HA 0.194 4.359 4.170 -0.008 0.000 0.288 33 I C 1.315 177.363 176.117 -0.115 0.000 0.999 33 I CA -0.458 60.718 61.300 -0.205 0.000 1.163 33 I CB 2.102 39.959 38.000 -0.237 0.000 1.316 33 I HN 0.835 nan 8.210 nan 0.000 0.454 34 T N 1.453 115.979 114.554 -0.047 0.000 3.009 34 T HA 0.109 4.455 4.350 -0.008 0.000 0.258 34 T C 0.405 175.104 174.700 -0.002 0.000 1.063 34 T CA 0.302 62.388 62.100 -0.023 0.000 1.139 34 T CB -0.003 68.876 68.868 0.019 0.000 0.890 34 T HN 0.724 nan 8.240 nan 0.000 0.471 35 E N 0.065 120.278 120.200 0.022 0.000 2.390 35 E HA 0.623 4.968 4.350 -0.008 0.000 0.280 35 E C -2.067 174.588 176.600 0.091 0.000 0.992 35 E CA -1.378 55.055 56.400 0.056 0.000 0.790 35 E CB 1.774 31.496 29.700 0.036 0.000 1.248 35 E HN 0.108 nan 8.360 nan 0.000 0.447 36 L N 0.599 121.898 121.223 0.127 0.000 2.641 36 L HA 0.322 4.657 4.340 -0.008 0.000 0.261 36 L C -1.885 175.061 176.870 0.126 0.000 0.926 36 L CA -0.120 54.806 54.840 0.144 0.000 0.917 36 L CB 2.025 44.214 42.059 0.218 0.000 1.361 36 L HN 0.739 nan 8.230 nan 0.000 0.417 37 Q N 4.132 123.993 119.800 0.102 0.000 2.357 37 Q HA 0.765 5.100 4.340 -0.008 0.000 0.266 37 Q C -0.131 175.918 176.000 0.080 0.000 1.021 37 Q CA -0.725 55.129 55.803 0.085 0.000 0.784 37 Q CB 2.039 30.821 28.738 0.074 0.000 1.243 37 Q HN 0.929 nan 8.270 nan 0.000 0.465 38 A N 3.168 126.028 122.820 0.066 0.000 2.584 38 A HA -0.083 4.233 4.320 -0.008 0.000 0.239 38 A C 0.652 178.275 177.584 0.064 0.000 1.043 38 A CA 0.755 52.819 52.037 0.044 0.000 0.756 38 A CB -0.252 18.758 19.000 0.017 0.000 0.963 38 A HN 1.125 nan 8.150 nan 0.000 0.511 39 N N -0.044 118.717 118.700 0.102 0.000 2.857 39 N HA -0.239 4.496 4.740 -0.008 0.000 0.242 39 N C 0.688 176.276 175.510 0.129 0.000 0.983 39 N CA 1.394 54.528 53.050 0.141 0.000 0.934 39 N CB -0.304 38.210 38.487 0.046 0.000 1.115 39 N HN 0.793 nan 8.380 nan 0.000 0.593 40 Q N 0.074 119.946 119.800 0.120 0.000 2.579 40 Q HA 0.236 4.571 4.340 -0.008 0.000 0.198 40 Q C 0.572 176.642 176.000 0.116 0.000 0.769 40 Q CA 1.070 56.937 55.803 0.106 0.000 0.861 40 Q CB 0.635 29.422 28.738 0.081 0.000 1.227 40 Q HN 0.566 nan 8.270 nan 0.000 0.615 41 K N -0.857 119.609 120.400 0.109 0.000 2.615 41 K HA 0.673 4.988 4.320 -0.008 0.000 0.291 41 K C -1.388 175.274 176.600 0.103 0.000 1.017 41 K CA -0.723 55.631 56.287 0.111 0.000 0.882 41 K CB 1.638 34.201 32.500 0.105 0.000 1.522 41 K HN 0.075 nan 8.250 nan 0.000 0.412 42 I N 1.045 121.673 120.570 0.097 0.000 2.827 42 I HA 0.492 4.657 4.170 -0.008 0.000 0.298 42 I C -1.825 174.306 176.117 0.024 0.000 1.235 42 I CA -1.078 60.266 61.300 0.074 0.000 1.021 42 I CB 2.396 40.451 38.000 0.091 0.000 1.259 42 I HN 0.500 nan 8.210 nan 0.000 0.427 43 V N 6.544 126.440 119.914 -0.030 0.000 2.531 43 V HA 0.926 5.041 4.120 -0.008 0.000 0.301 43 V C -0.185 175.858 176.094 -0.084 0.000 1.034 43 V CA -0.192 62.012 62.300 -0.160 0.000 0.865 43 V CB 1.198 32.886 31.823 -0.226 0.000 0.995 43 V HN 0.885 nan 8.190 nan 0.000 0.424 44 A N 4.544 127.336 122.820 -0.046 0.000 2.583 44 A HA 1.067 5.382 4.320 -0.008 0.000 0.289 44 A C -1.595 176.023 177.584 0.058 0.000 1.151 44 A CA -0.609 51.431 52.037 0.004 0.000 0.695 44 A CB 2.246 21.240 19.000 -0.011 0.000 1.290 44 A HN 1.536 nan 8.150 nan 0.000 0.419 45 Y N -1.225 118.988 120.300 -0.144 0.000 2.656 45 Y HA 0.798 5.309 4.550 -0.065 0.000 0.334 45 Y C -1.059 174.714 175.900 -0.212 0.000 1.179 45 Y CA -0.966 56.947 58.100 -0.312 0.000 1.050 45 Y CB 1.397 39.701 38.460 -0.259 0.000 1.308 45 Y HN 0.763 nan 8.280 nan 0.000 0.456 46 K N 2.419 122.731 120.400 -0.146 0.000 2.443 46 K HA 0.430 4.745 4.320 -0.008 0.000 0.252 46 K C -1.616 174.974 176.600 -0.017 0.000 0.933 46 K CA -0.774 55.451 56.287 -0.102 0.000 0.792 46 K CB 1.370 33.837 32.500 -0.056 0.000 1.185 46 K HN 0.873 nan 8.250 nan 0.000 0.425 47 N N 3.545 122.269 118.700 0.039 0.000 2.529 47 N HA 0.242 4.977 4.740 -0.008 0.000 0.278 47 N C -0.464 175.018 175.510 -0.046 0.000 1.146 47 N CA -0.159 52.916 53.050 0.041 0.000 0.980 47 N CB 0.655 39.198 38.487 0.094 0.000 1.124 47 N HN 0.446 nan 8.380 nan 0.000 0.458 48 I N 0.966 121.497 120.570 -0.065 0.000 2.339 48 I HA 0.282 4.447 4.170 -0.008 0.000 0.290 48 I C 0.801 176.959 176.117 0.068 0.000 0.994 48 I CA -0.334 60.939 61.300 -0.046 0.000 1.191 48 I CB 0.765 38.698 38.000 -0.112 0.000 1.343 48 I HN 0.285 nan 8.210 nan 0.000 0.458 49 T N 4.402 119.061 114.554 0.175 0.000 2.906 49 T HA 0.361 4.706 4.350 -0.008 0.000 0.295 49 T C 0.577 175.419 174.700 0.236 0.000 1.061 49 T CA -0.409 61.790 62.100 0.165 0.000 1.000 49 T CB 1.042 69.998 68.868 0.146 0.000 1.103 49 T HN 0.362 nan 8.240 nan 0.000 0.486 50 F N 3.539 123.484 119.950 -0.008 0.000 2.269 50 F HA 0.099 4.616 4.527 -0.017 0.000 0.301 50 F C 1.840 177.762 175.800 0.203 0.000 1.082 50 F CA 1.379 59.351 58.000 -0.046 0.000 1.360 50 F CB -0.057 38.893 39.000 -0.084 0.000 1.041 50 F HN 0.690 nan 8.300 nan 0.000 0.512 51 N N 1.187 120.014 118.700 0.211 0.000 2.626 51 N HA -0.072 4.663 4.740 -0.008 0.000 0.226 51 N C -0.814 174.771 175.510 0.124 0.000 1.376 51 N CA 0.103 53.240 53.050 0.145 0.000 0.894 51 N CB -0.315 38.265 38.487 0.155 0.000 1.218 51 N HN 0.478 nan 8.380 nan 0.000 0.492 52 E N -0.195 120.093 120.200 0.147 0.000 2.187 52 E HA 0.023 4.368 4.350 -0.008 0.000 0.268 52 E C -0.122 176.455 176.600 -0.038 0.000 0.896 52 E CA -0.652 55.804 56.400 0.094 0.000 0.766 52 E CB 1.719 31.474 29.700 0.091 0.000 1.142 52 E HN 0.089 nan 8.360 nan 0.000 0.408 53 D N 1.979 122.361 120.400 -0.031 0.000 2.158 53 D HA -0.183 4.452 4.640 -0.008 0.000 0.197 53 D C 1.672 177.869 176.300 -0.173 0.000 0.995 53 D CA 0.956 54.915 54.000 -0.067 0.000 0.846 53 D CB 0.110 40.899 40.800 -0.019 0.000 0.941 53 D HN 0.300 nan 8.370 nan 0.000 0.456 54 V N -0.367 119.361 119.914 -0.311 0.000 2.380 54 V HA -0.268 3.847 4.120 -0.008 0.000 0.251 54 V C 1.964 177.804 176.094 -0.423 0.000 1.063 54 V CA 1.731 63.766 62.300 -0.442 0.000 1.055 54 V CB -0.661 30.768 31.823 -0.656 0.000 0.657 54 V HN 0.259 nan 8.190 nan 0.000 0.455 55 F N 0.242 120.095 119.950 -0.161 0.000 2.546 55 F HA -0.062 4.420 4.527 -0.075 0.000 0.298 55 F C 2.265 177.976 175.800 -0.148 0.000 1.120 55 F CA 1.001 58.895 58.000 -0.175 0.000 1.456 55 F CB -0.411 38.394 39.000 -0.324 0.000 1.088 55 F HN 0.262 nan 8.300 nan 0.000 0.572 56 N N 0.233 118.924 118.700 -0.016 0.000 2.223 56 N HA -0.090 4.645 4.740 -0.008 0.000 0.185 56 N C 1.966 177.496 175.510 0.034 0.000 1.016 56 N CA 1.428 54.485 53.050 0.012 0.000 0.863 56 N CB -0.336 38.146 38.487 -0.008 0.000 0.983 56 N HN 0.342 nan 8.380 nan 0.000 0.429 57 G N -2.148 106.647 108.800 -0.009 0.000 3.441 57 G HA2 -0.015 3.940 3.960 -0.008 0.000 0.263 57 G HA3 -0.015 3.940 3.960 -0.008 0.000 0.263 57 G C -0.052 174.802 174.900 -0.077 0.000 1.014 57 G CA -0.077 45.021 45.100 -0.004 0.000 0.833 57 G HN 0.274 nan 8.290 nan 0.000 0.514 58 H N -0.216 118.681 119.070 -0.289 0.000 2.490 58 H HA 0.449 5.001 4.556 -0.005 0.000 0.230 58 H C -1.541 173.521 175.328 -0.444 0.000 1.417 58 H CA -0.480 55.075 56.048 -0.822 0.000 1.449 58 H CB -0.123 29.174 29.762 -0.776 0.000 1.649 58 H HN 0.046 nan 8.280 nan 0.000 0.519 59 F N 1.098 121.127 119.950 0.132 0.000 2.620 59 F HA 0.434 4.960 4.527 -0.001 0.000 0.320 59 F C -2.072 173.780 175.800 0.088 0.000 1.069 59 F CA -2.551 55.463 58.000 0.023 0.000 0.953 59 F CB 1.205 40.154 39.000 -0.085 0.000 1.322 59 F HN 0.212 nan 8.300 nan 0.000 0.479 60 P HA 0.136 nan 4.420 nan 0.000 0.264 60 P C -0.531 176.876 177.300 0.178 0.000 1.193 60 P CA 0.806 64.020 63.100 0.189 0.000 0.763 60 P CB 0.141 31.924 31.700 0.138 0.000 0.810 61 N N 0.334 119.139 118.700 0.176 0.000 2.936 61 N HA -0.231 4.504 4.740 -0.008 0.000 0.236 61 N C 0.081 175.669 175.510 0.130 0.000 0.930 61 N CA 1.015 54.142 53.050 0.128 0.000 0.966 61 N CB -0.913 37.623 38.487 0.081 0.000 1.090 61 N HN 0.453 nan 8.380 nan 0.000 0.592 62 K N 0.108 120.624 120.400 0.193 0.000 2.897 62 K HA 0.161 4.476 4.320 -0.008 0.000 0.243 62 K C -3.105 173.662 176.600 0.278 0.000 1.189 62 K CA -1.293 55.109 56.287 0.193 0.000 1.032 62 K CB 1.190 33.784 32.500 0.156 0.000 1.302 62 K HN -0.133 nan 8.250 nan 0.000 0.568 63 P HA 0.179 nan 4.420 nan 0.000 0.275 63 P C -0.564 176.888 177.300 0.252 0.000 1.276 63 P CA -0.008 63.222 63.100 0.217 0.000 0.782 63 P CB 0.403 32.043 31.700 -0.100 0.000 0.851 64 I N 4.583 125.445 120.570 0.487 0.000 2.447 64 I HA 0.246 4.411 4.170 -0.008 0.000 0.287 64 I C 0.272 176.731 176.117 0.571 0.000 1.023 64 I CA -1.190 60.401 61.300 0.484 0.000 1.083 64 I CB 1.529 39.785 38.000 0.427 0.000 1.245 64 I HN 0.156 nan 8.210 nan 0.000 0.434 65 F N 8.847 129.032 119.950 0.392 0.000 2.571 65 F HA 0.222 4.826 4.527 0.128 0.000 0.384 65 F C -1.901 173.810 175.800 -0.147 0.000 1.058 65 F CA -1.637 56.428 58.000 0.109 0.000 1.200 65 F CB 0.316 39.409 39.000 0.155 0.000 1.077 65 F HN 0.248 nan 8.300 nan 0.000 0.558 66 P HA 0.018 nan 4.420 nan 0.000 0.264 66 P C 0.601 177.569 177.300 -0.553 0.000 1.183 66 P CA 0.635 63.169 63.100 -0.943 0.000 0.763 66 P CB 0.709 31.751 31.700 -1.098 0.000 0.807 67 G N 2.506 111.015 108.800 -0.486 0.000 2.422 67 G HA2 -0.218 3.737 3.960 -0.008 0.000 0.218 67 G HA3 -0.218 3.737 3.960 -0.008 0.000 0.218 67 G C 1.317 176.123 174.900 -0.156 0.000 1.146 67 G CA 0.950 45.679 45.100 -0.617 0.000 0.769 67 G HN 0.499 nan 8.290 nan 0.000 0.547 68 V N -0.969 118.839 119.914 -0.177 0.000 2.626 68 V HA 0.053 4.168 4.120 -0.008 0.000 0.252 68 V C 2.537 178.577 176.094 -0.090 0.000 1.067 68 V CA 1.247 63.522 62.300 -0.042 0.000 1.081 68 V CB -0.442 31.329 31.823 -0.086 0.000 0.686 68 V HN 0.321 nan 8.190 nan 0.000 0.468 69 L N -0.684 120.398 121.223 -0.235 0.000 2.341 69 L HA 0.109 4.444 4.340 -0.008 0.000 0.214 69 L C 2.549 179.466 176.870 0.079 0.000 1.115 69 L CA 1.043 55.749 54.840 -0.224 0.000 0.820 69 L CB -0.317 41.356 42.059 -0.644 0.000 0.944 69 L HN 0.278 nan 8.230 nan 0.000 0.452 70 I N -0.697 119.987 120.570 0.191 0.000 2.252 70 I HA -0.225 3.940 4.170 -0.008 0.000 0.245 70 I C 2.407 178.664 176.117 0.234 0.000 1.102 70 I CA 0.954 62.498 61.300 0.407 0.000 1.385 70 I CB -0.149 38.122 38.000 0.451 0.000 1.064 70 I HN 0.018 nan 8.210 nan 0.000 0.414 71 V N 0.773 120.781 119.914 0.157 0.000 2.427 71 V HA -0.250 3.865 4.120 -0.008 0.000 0.248 71 V C 2.486 178.501 176.094 -0.132 0.000 1.051 71 V CA 1.976 64.289 62.300 0.022 0.000 1.048 71 V CB -0.619 31.233 31.823 0.048 0.000 0.666 71 V HN 0.414 nan 8.190 nan 0.000 0.456 72 E N 1.280 121.413 120.200 -0.111 0.000 2.110 72 E HA -0.120 4.225 4.350 -0.008 0.000 0.193 72 E C 2.175 178.617 176.600 -0.262 0.000 0.988 72 E CA 1.603 57.896 56.400 -0.178 0.000 0.804 72 E CB -0.718 28.918 29.700 -0.107 0.000 0.745 72 E HN 0.464 nan 8.360 nan 0.000 0.458 73 G N 0.062 108.705 108.800 -0.261 0.000 2.422 73 G HA2 -0.207 3.748 3.960 -0.008 0.000 0.218 73 G HA3 -0.207 3.748 3.960 -0.008 0.000 0.218 73 G C 1.584 175.790 174.900 -1.156 0.000 1.140 73 G CA 0.890 45.617 45.100 -0.622 0.000 0.775 73 G HN 0.263 nan 8.290 nan 0.000 0.545 74 M N 0.743 119.870 119.600 -0.790 0.000 2.200 74 M HA 0.099 4.574 4.480 -0.008 0.000 0.265 74 M C 3.035 179.120 176.300 -0.358 0.000 1.066 74 M CA 1.173 56.161 55.300 -0.519 0.000 1.127 74 M CB -0.171 32.319 32.600 -0.183 0.000 1.379 74 M HN 0.285 nan 8.290 nan 0.000 0.420 75 A N 0.450 123.006 122.820 -0.441 0.000 1.858 75 A HA -0.222 4.093 4.320 -0.008 0.000 0.216 75 A C 2.028 179.500 177.584 -0.185 0.000 1.190 75 A CA 1.672 53.332 52.037 -0.628 0.000 0.617 75 A CB -0.814 17.502 19.000 -1.139 0.000 0.827 75 A HN 0.549 nan 8.150 nan 0.000 0.443 76 Q N -0.235 119.419 119.800 -0.244 0.000 2.096 76 Q HA -0.143 4.192 4.340 -0.008 0.000 0.204 76 Q C 2.474 178.433 176.000 -0.069 0.000 0.982 76 Q CA 1.801 57.499 55.803 -0.175 0.000 0.850 76 Q CB -0.257 28.266 28.738 -0.358 0.000 0.901 76 Q HN 0.662 nan 8.270 nan 0.000 0.422 77 S N 0.352 115.957 115.700 -0.159 0.000 2.356 77 S HA -0.123 4.342 4.470 -0.008 0.000 0.223 77 S C 1.974 176.625 174.600 0.084 0.000 1.032 77 S CA 1.129 59.294 58.200 -0.057 0.000 1.005 77 S CB -0.580 62.561 63.200 -0.098 0.000 0.867 77 S HN 0.640 nan 8.310 nan 0.000 0.449 78 G N 1.172 110.031 108.800 0.099 0.000 2.422 78 G HA2 -0.050 3.905 3.960 -0.008 0.000 0.218 78 G HA3 -0.050 3.905 3.960 -0.008 0.000 0.218 78 G C 1.414 176.442 174.900 0.213 0.000 1.146 78 G CA 0.935 46.154 45.100 0.198 0.000 0.769 78 G HN 0.561 nan 8.290 nan 0.000 0.547 79 G N 0.241 109.204 108.800 0.271 0.000 2.402 79 G HA2 -0.154 3.801 3.960 -0.008 0.000 0.216 79 G HA3 -0.154 3.801 3.960 -0.008 0.000 0.216 79 G C 1.601 176.566 174.900 0.108 0.000 1.162 79 G CA 0.739 45.935 45.100 0.159 0.000 0.777 79 G HN 0.358 nan 8.290 nan 0.000 0.539 80 F N 0.747 120.695 119.950 -0.003 0.000 2.171 80 F HA -0.045 4.484 4.527 0.004 0.000 0.300 80 F C 2.282 178.063 175.800 -0.031 0.000 1.090 80 F CA 1.272 59.256 58.000 -0.027 0.000 1.293 80 F CB -0.072 38.876 39.000 -0.087 0.000 1.013 80 F HN 0.136 nan 8.300 nan 0.000 0.486 81 L N 0.951 122.277 121.223 0.171 0.000 1.976 81 L HA -0.077 4.258 4.340 -0.008 0.000 0.209 81 L C 2.498 179.257 176.870 -0.185 0.000 1.071 81 L CA 2.308 57.179 54.840 0.052 0.000 0.746 81 L CB -1.592 40.529 42.059 0.103 0.000 0.890 81 L HN 0.116 nan 8.230 nan 0.000 0.432 82 A N -1.042 121.595 122.820 -0.304 0.000 1.908 82 A HA -0.285 4.030 4.320 -0.008 0.000 0.218 82 A C 2.312 179.426 177.584 -0.783 0.000 1.181 82 A CA 2.084 53.574 52.037 -0.912 0.000 0.627 82 A CB -1.280 17.184 19.000 -0.894 0.000 0.818 82 A HN 0.598 nan 8.150 nan 0.000 0.445 83 F N 1.759 121.430 119.950 -0.464 0.000 2.075 83 F HA -0.185 4.338 4.527 -0.007 0.000 0.297 83 F C 2.804 178.475 175.800 -0.215 0.000 1.113 83 F CA 2.565 60.425 58.000 -0.234 0.000 1.218 83 F CB -0.642 38.232 39.000 -0.209 0.000 0.984 83 F HN 0.336 nan 8.300 nan 0.000 0.472 84 T N -2.673 111.716 114.554 -0.275 0.000 2.915 84 T HA -0.127 4.218 4.350 -0.008 0.000 0.269 84 T C 2.134 176.670 174.700 -0.274 0.000 1.071 84 T CA 1.343 63.275 62.100 -0.280 0.000 1.132 84 T CB -0.827 67.861 68.868 -0.300 0.000 0.878 84 T HN 0.245 nan 8.240 nan 0.000 0.479 85 S N 1.727 117.229 115.700 -0.328 0.000 2.370 85 S HA 0.060 4.525 4.470 -0.008 0.000 0.226 85 S C 1.910 176.302 174.600 -0.347 0.000 1.033 85 S CA 1.318 59.355 58.200 -0.272 0.000 1.011 85 S CB -0.465 62.567 63.200 -0.281 0.000 0.852 85 S HN 0.463 nan 8.310 nan 0.000 0.457 86 L N -1.164 119.698 121.223 -0.601 0.000 2.162 86 L HA 0.076 4.411 4.340 -0.008 0.000 0.205 86 L C 1.837 178.177 176.870 -0.885 0.000 1.086 86 L CA 0.733 55.066 54.840 -0.844 0.000 0.778 86 L CB -0.157 41.044 42.059 -1.430 0.000 0.928 86 L HN 0.420 nan 8.230 nan 0.000 0.446 87 W N -0.091 120.888 121.300 -0.535 0.000 2.870 87 W HA 0.417 5.070 4.660 -0.010 0.000 0.358 87 W C 1.106 177.430 176.519 -0.326 0.000 1.043 87 W CA 0.520 57.573 57.345 -0.487 0.000 1.692 87 W CB -0.343 28.645 29.460 -0.785 0.000 1.100 87 W HN 0.192 nan 8.180 nan 0.000 0.557 88 G N 2.087 110.827 108.800 -0.101 0.000 2.641 88 G HA2 -0.350 3.605 3.960 -0.008 0.000 0.254 88 G HA3 -0.350 3.605 3.960 -0.008 0.000 0.254 88 G C -0.785 174.210 174.900 0.160 0.000 1.315 88 G CA -0.255 44.874 45.100 0.049 0.000 0.907 88 G HN 0.095 nan 8.290 nan 0.000 0.572 89 F N 2.722 122.755 119.950 0.139 0.000 2.566 89 F HA 0.487 5.008 4.527 -0.010 0.000 0.349 89 F C 0.339 176.253 175.800 0.190 0.000 1.245 89 F CA -0.439 57.686 58.000 0.208 0.000 1.169 89 F CB 0.236 39.438 39.000 0.337 0.000 1.470 89 F HN 0.339 nan 8.300 nan 0.000 0.634 90 D N 7.473 127.809 120.400 -0.107 0.000 2.404 90 D HA 0.264 4.899 4.640 -0.008 0.000 0.267 90 D C -2.089 174.098 176.300 -0.187 0.000 1.194 90 D CA -2.009 51.917 54.000 -0.122 0.000 0.910 90 D CB 1.726 42.536 40.800 0.016 0.000 1.090 90 D HN 0.187 nan 8.370 nan 0.000 0.511 91 P HA -0.148 nan 4.420 nan 0.000 0.216 91 P C 1.207 178.401 177.300 -0.176 0.000 1.153 91 P CA 0.961 63.884 63.100 -0.295 0.000 0.858 91 P CB 0.536 32.076 31.700 -0.266 0.000 0.789 92 E N -0.520 119.600 120.200 -0.132 0.000 2.031 92 E HA -0.176 4.169 4.350 -0.008 0.000 0.193 92 E C 1.860 178.387 176.600 -0.122 0.000 0.994 92 E CA 1.143 57.481 56.400 -0.103 0.000 0.800 92 E CB -0.365 29.291 29.700 -0.073 0.000 0.752 92 E HN 0.006 nan 8.360 nan 0.000 0.447 93 I N 1.150 121.646 120.570 -0.125 0.000 2.394 93 I HA -0.179 3.986 4.170 -0.008 0.000 0.251 93 I C 2.535 178.548 176.117 -0.174 0.000 1.136 93 I CA 1.128 62.306 61.300 -0.203 0.000 1.425 93 I CB -1.462 36.335 38.000 -0.338 0.000 1.079 93 I HN 0.185 nan 8.210 nan 0.000 0.425 94 A N 1.189 123.946 122.820 -0.105 0.000 1.948 94 A HA -0.239 4.076 4.320 -0.008 0.000 0.220 94 A C 2.279 179.666 177.584 -0.328 0.000 1.177 94 A CA 1.689 53.475 52.037 -0.419 0.000 0.636 94 A CB -0.539 18.114 19.000 -0.578 0.000 0.815 94 A HN 0.398 nan 8.150 nan 0.000 0.449 95 K N -0.613 119.656 120.400 -0.218 0.000 2.365 95 K HA -0.062 4.253 4.320 -0.008 0.000 0.199 95 K C 1.721 178.233 176.600 -0.148 0.000 1.045 95 K CA 1.437 57.625 56.287 -0.165 0.000 0.962 95 K CB -0.195 32.231 32.500 -0.123 0.000 0.759 95 K HN 0.729 nan 8.250 nan 0.000 0.469 96 T N -1.889 112.564 114.554 -0.167 0.000 3.107 96 T HA 0.146 4.492 4.350 -0.008 0.000 0.249 96 T C 0.417 175.022 174.700 -0.158 0.000 1.096 96 T CA -0.048 61.963 62.100 -0.149 0.000 1.012 96 T CB 0.191 68.962 68.868 -0.161 0.000 0.977 96 T HN -0.185 nan 8.240 nan 0.000 0.527 97 K N 0.554 120.842 120.400 -0.186 0.000 2.267 97 K HA 0.763 5.078 4.320 -0.008 0.000 0.246 97 K C -1.551 174.982 176.600 -0.110 0.000 0.954 97 K CA -1.104 55.093 56.287 -0.150 0.000 0.824 97 K CB 2.023 34.416 32.500 -0.177 0.000 1.167 97 K HN 0.171 nan 8.250 nan 0.000 0.431 98 I N 1.555 122.101 120.570 -0.039 0.000 2.548 98 I HA 0.339 4.504 4.170 -0.008 0.000 0.287 98 I C -1.715 174.417 176.117 0.025 0.000 1.103 98 I CA -0.680 60.617 61.300 -0.005 0.000 1.049 98 I CB 1.822 39.843 38.000 0.035 0.000 1.232 98 I HN 0.290 nan 8.210 nan 0.000 0.429 99 V N 9.338 129.258 119.914 0.010 0.000 2.333 99 V HA 0.386 4.501 4.120 -0.008 0.000 0.274 99 V C -0.657 175.435 176.094 -0.003 0.000 1.028 99 V CA -0.455 61.806 62.300 -0.065 0.000 0.851 99 V CB 0.407 32.185 31.823 -0.074 0.000 1.000 99 V HN 0.631 nan 8.190 nan 0.000 0.456 100 Y N 3.259 123.497 120.300 -0.103 0.000 2.509 100 Y HA 0.835 5.380 4.550 -0.010 0.000 0.341 100 Y C -1.160 174.640 175.900 -0.166 0.000 1.038 100 Y CA -2.484 55.602 58.100 -0.024 0.000 1.089 100 Y CB 1.162 39.632 38.460 0.017 0.000 1.241 100 Y HN 0.368 nan 8.280 nan 0.000 0.468 101 F N 3.339 123.469 119.950 0.300 0.000 2.410 101 F HA 0.412 4.936 4.527 -0.004 0.000 0.349 101 F C 1.054 177.014 175.800 0.266 0.000 1.117 101 F CA -0.525 57.585 58.000 0.184 0.000 1.104 101 F CB 1.761 40.834 39.000 0.121 0.000 1.122 101 F HN 0.625 nan 8.300 nan 0.000 0.483 102 M N 0.664 120.426 119.600 0.269 0.000 2.299 102 M HA 0.068 4.543 4.480 -0.008 0.000 0.264 102 M C 0.557 176.981 176.300 0.207 0.000 1.095 102 M CA 0.828 56.280 55.300 0.253 0.000 1.165 102 M CB 0.012 32.702 32.600 0.149 0.000 1.349 102 M HN 0.657 nan 8.290 nan 0.000 0.446 103 T N -1.381 113.297 114.554 0.205 0.000 2.841 103 T HA 0.759 5.104 4.350 -0.008 0.000 0.296 103 T C -0.794 174.008 174.700 0.169 0.000 1.166 103 T CA -0.867 61.328 62.100 0.158 0.000 1.007 103 T CB 2.416 71.350 68.868 0.111 0.000 1.253 103 T HN 0.100 nan 8.240 nan 0.000 0.511 104 I N 0.921 121.555 120.570 0.105 0.000 2.644 104 I HA 0.605 4.771 4.170 -0.008 0.000 0.291 104 I C -1.531 174.611 176.117 0.042 0.000 1.180 104 I CA -0.584 60.756 61.300 0.066 0.000 1.040 104 I CB 2.370 40.390 38.000 0.032 0.000 1.255 104 I HN 0.779 nan 8.210 nan 0.000 0.422 105 D N 4.558 124.974 120.400 0.025 0.000 2.615 105 D HA 0.412 5.047 4.640 -0.008 0.000 0.267 105 D C -0.861 175.432 176.300 -0.012 0.000 1.236 105 D CA -0.236 53.771 54.000 0.011 0.000 0.839 105 D CB 1.460 42.274 40.800 0.023 0.000 1.380 105 D HN 0.303 nan 8.370 nan 0.000 0.433 106 K N -0.326 120.061 120.400 -0.021 0.000 3.071 106 K HA -0.078 4.237 4.320 -0.008 0.000 0.265 106 K C -0.658 175.891 176.600 -0.085 0.000 1.060 106 K CA 0.335 56.598 56.287 -0.039 0.000 0.767 106 K CB -2.655 29.831 32.500 -0.023 0.000 1.241 106 K HN 0.233 nan 8.250 nan 0.000 0.486 107 V N 0.953 120.794 119.914 -0.123 0.000 2.530 107 V HA 0.221 4.336 4.120 -0.008 0.000 0.282 107 V C 0.721 176.611 176.094 -0.340 0.000 1.048 107 V CA 0.065 62.209 62.300 -0.261 0.000 0.997 107 V CB 1.064 32.717 31.823 -0.284 0.000 0.987 107 V HN 0.187 nan 8.190 nan 0.000 0.477 108 K N 4.898 125.025 120.400 -0.455 0.000 2.513 108 K HA 0.554 4.869 4.320 -0.008 0.000 0.251 108 K C -1.578 174.764 176.600 -0.431 0.000 0.939 108 K CA -0.383 55.698 56.287 -0.343 0.000 0.793 108 K CB 2.221 34.640 32.500 -0.136 0.000 1.241 108 K HN 0.429 nan 8.250 nan 0.000 0.431 109 F N 2.071 122.051 119.950 0.051 0.000 2.427 109 F HA 0.425 4.945 4.527 -0.011 0.000 0.346 109 F C 1.323 177.157 175.800 0.057 0.000 1.120 109 F CA -0.613 57.425 58.000 0.062 0.000 1.033 109 F CB 1.569 40.613 39.000 0.073 0.000 1.126 109 F HN 0.401 nan 8.300 nan 0.000 0.462 110 R N 2.256 122.886 120.500 0.217 0.000 2.225 110 R HA 0.432 4.767 4.340 -0.008 0.000 0.194 110 R C -0.308 176.071 176.300 0.131 0.000 0.949 110 R CA 0.309 56.492 56.100 0.137 0.000 1.088 110 R CB 0.777 31.128 30.300 0.085 0.000 1.106 110 R HN 0.464 nan 8.270 nan 0.000 0.566 111 I N 2.627 123.286 120.570 0.149 0.000 2.619 111 I HA 0.311 4.476 4.170 -0.008 0.000 0.292 111 I C -2.456 173.746 176.117 0.142 0.000 1.100 111 I CA -2.620 58.752 61.300 0.121 0.000 1.043 111 I CB 2.697 40.751 38.000 0.091 0.000 1.239 111 I HN -0.142 nan 8.210 nan 0.000 0.420 112 P HA 0.174 nan 4.420 nan 0.000 0.275 112 P C -0.750 176.637 177.300 0.145 0.000 1.227 112 P CA -0.192 62.992 63.100 0.141 0.000 0.781 112 P CB 1.398 33.178 31.700 0.133 0.000 0.906 113 V N 3.431 123.457 119.914 0.187 0.000 2.439 113 V HA 0.450 4.565 4.120 -0.008 0.000 0.282 113 V C 0.950 177.169 176.094 0.208 0.000 1.039 113 V CA 0.015 62.421 62.300 0.177 0.000 0.913 113 V CB 1.196 33.145 31.823 0.210 0.000 0.983 113 V HN 0.873 nan 8.190 nan 0.000 0.460 114 T N 3.203 117.829 114.554 0.120 0.000 2.887 114 T HA 0.633 4.978 4.350 -0.008 0.000 0.292 114 T C -3.120 171.580 174.700 -0.001 0.000 1.087 114 T CA -2.630 59.514 62.100 0.074 0.000 1.009 114 T CB 2.139 71.029 68.868 0.036 0.000 1.203 114 T HN 0.331 nan 8.240 nan 0.000 0.518 115 P HA 0.330 nan 4.420 nan 0.000 0.262 115 P C 1.045 178.327 177.300 -0.030 0.000 1.182 115 P CA 1.466 64.511 63.100 -0.092 0.000 0.761 115 P CB 0.242 31.853 31.700 -0.149 0.000 0.795 116 G N 2.073 110.868 108.800 -0.008 0.000 2.253 116 G HA2 -0.155 3.800 3.960 -0.008 0.000 0.209 116 G HA3 -0.155 3.800 3.960 -0.008 0.000 0.209 116 G C -0.137 174.751 174.900 -0.020 0.000 0.997 116 G CA -0.440 44.654 45.100 -0.010 0.000 0.640 116 G HN 0.484 nan 8.290 nan 0.000 0.496 117 D N 0.410 120.795 120.400 -0.025 0.000 2.304 117 D HA 0.484 5.119 4.640 -0.008 0.000 0.247 117 D C 0.572 176.833 176.300 -0.065 0.000 1.089 117 D CA -0.160 53.815 54.000 -0.041 0.000 0.910 117 D CB 1.080 41.862 40.800 -0.030 0.000 1.199 117 D HN 0.371 nan 8.370 nan 0.000 0.426 118 R N 2.486 122.934 120.500 -0.086 0.000 2.233 118 R HA 0.253 4.589 4.340 -0.008 0.000 0.334 118 R C -0.940 175.278 176.300 -0.136 0.000 1.037 118 R CA -0.788 55.241 56.100 -0.118 0.000 0.920 118 R CB 0.117 30.291 30.300 -0.210 0.000 1.137 118 R HN 0.195 nan 8.270 nan 0.000 0.492 119 L N 4.208 125.334 121.223 -0.163 0.000 2.363 119 L HA 0.224 4.560 4.340 -0.008 0.000 0.286 119 L C -0.305 176.323 176.870 -0.403 0.000 1.106 119 L CA 0.444 55.130 54.840 -0.255 0.000 0.859 119 L CB 0.830 42.693 42.059 -0.327 0.000 1.223 119 L HN 0.593 nan 8.230 nan 0.000 0.446 120 E N 4.271 124.327 120.200 -0.240 0.000 2.167 120 E HA 0.178 4.524 4.350 -0.008 0.000 0.284 120 E C -1.365 175.177 176.600 -0.097 0.000 1.016 120 E CA -0.492 55.805 56.400 -0.172 0.000 0.817 120 E CB 0.578 30.287 29.700 0.015 0.000 1.080 120 E HN 0.549 nan 8.360 nan 0.000 0.397 121 Y N 3.032 123.364 120.300 0.054 0.000 2.341 121 Y HA 0.232 4.783 4.550 0.001 0.000 0.340 121 Y C 0.202 176.082 175.900 -0.032 0.000 0.997 121 Y CA -0.767 57.371 58.100 0.062 0.000 1.149 121 Y CB 0.969 39.439 38.460 0.016 0.000 1.171 121 Y HN 0.401 nan 8.280 nan 0.000 0.494 122 H N 5.218 124.401 119.070 0.190 0.000 2.762 122 H HA 0.357 4.907 4.556 -0.010 0.000 0.310 122 H C -1.053 174.342 175.328 0.113 0.000 1.004 122 H CA -0.620 55.502 56.048 0.124 0.000 1.267 122 H CB 1.337 31.149 29.762 0.084 0.000 1.437 122 H HN 0.398 nan 8.280 nan 0.000 0.498 123 L N 3.203 124.539 121.223 0.188 0.000 2.381 123 L HA 0.347 4.682 4.340 -0.008 0.000 0.268 123 L C 0.266 177.221 176.870 0.142 0.000 0.997 123 L CA -0.684 54.247 54.840 0.152 0.000 0.818 123 L CB 2.320 44.458 42.059 0.132 0.000 1.310 123 L HN 0.750 nan 8.230 nan 0.000 0.416 124 E N 0.985 121.265 120.200 0.133 0.000 2.312 124 E HA 0.585 4.930 4.350 -0.008 0.000 0.267 124 E C -1.256 175.427 176.600 0.139 0.000 0.894 124 E CA -0.938 55.538 56.400 0.127 0.000 0.773 124 E CB 2.298 32.060 29.700 0.104 0.000 1.241 124 E HN 0.148 nan 8.360 nan 0.000 0.432 125 V N 3.698 123.703 119.914 0.152 0.000 2.415 125 V HA -0.004 4.111 4.120 -0.008 0.000 0.267 125 V C 1.169 177.325 176.094 0.103 0.000 1.042 125 V CA 0.069 62.471 62.300 0.170 0.000 1.000 125 V CB -0.010 31.934 31.823 0.203 0.000 1.015 125 V HN 0.725 nan 8.190 nan 0.000 0.478 126 L N 3.323 124.597 121.223 0.086 0.000 2.068 126 L HA 0.176 4.511 4.340 -0.008 0.000 0.204 126 L C 1.138 178.008 176.870 -0.000 0.000 1.076 126 L CA 1.224 56.089 54.840 0.043 0.000 0.753 126 L CB -0.065 42.020 42.059 0.043 0.000 0.910 126 L HN 0.583 nan 8.230 nan 0.000 0.439 127 K N -0.772 119.615 120.400 -0.021 0.000 2.587 127 K HA 0.346 4.661 4.320 -0.008 0.000 0.276 127 K C -1.794 174.687 176.600 -0.199 0.000 0.956 127 K CA -0.631 55.581 56.287 -0.124 0.000 0.857 127 K CB 2.032 34.456 32.500 -0.126 0.000 1.431 127 K HN 0.200 nan 8.250 nan 0.000 0.420 128 H N 0.185 118.973 119.070 -0.470 0.000 3.038 128 H HA 0.534 5.086 4.556 -0.008 0.000 0.362 128 H C -1.828 173.151 175.328 -0.581 0.000 1.167 128 H CA -0.925 54.635 56.048 -0.813 0.000 1.197 128 H CB 1.854 30.489 29.762 -1.879 0.000 1.840 128 H HN 0.485 nan 8.280 nan 0.000 0.540 129 K N 3.468 123.611 120.400 -0.428 0.000 2.652 129 K HA 0.458 4.774 4.320 -0.008 0.000 0.249 129 K C 0.449 176.987 176.600 -0.104 0.000 0.986 129 K CA 0.227 56.355 56.287 -0.265 0.000 0.867 129 K CB 1.126 33.504 32.500 -0.204 0.000 1.201 129 K HN 1.201 nan 8.250 nan 0.000 0.450 130 G N 3.546 112.332 108.800 -0.025 0.000 2.561 130 G HA2 -0.318 3.637 3.960 -0.008 0.000 0.289 130 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.289 130 G C 0.482 175.500 174.900 0.196 0.000 1.169 130 G CA 0.396 45.533 45.100 0.062 0.000 0.980 130 G HN 0.519 nan 8.290 nan 0.000 0.550 131 M N 0.599 120.306 119.600 0.177 0.000 2.495 131 M HA 0.338 4.813 4.480 -0.008 0.000 0.237 131 M C 0.794 177.276 176.300 0.303 0.000 1.131 131 M CA 0.375 55.827 55.300 0.253 0.000 1.032 131 M CB -0.175 32.507 32.600 0.136 0.000 1.513 131 M HN 0.312 nan 8.290 nan 0.000 0.488 132 I N 0.295 120.983 120.570 0.196 0.000 2.301 132 I HA 0.128 4.294 4.170 -0.008 0.000 0.292 132 I C -1.059 175.131 176.117 0.122 0.000 1.046 132 I CA -0.328 61.044 61.300 0.119 0.000 1.282 132 I CB -0.232 37.774 38.000 0.010 0.000 1.409 132 I HN 0.171 nan 8.210 nan 0.000 0.484 133 W N 5.391 126.659 121.300 -0.055 0.000 2.600 133 W HA 0.498 5.154 4.660 -0.007 0.000 0.325 133 W C -0.159 176.362 176.519 0.003 0.000 1.034 133 W CA -0.521 56.822 57.345 -0.004 0.000 1.226 133 W CB 1.129 30.568 29.460 -0.035 0.000 1.379 133 W HN 0.369 nan 8.180 nan 0.000 0.466 134 Q N 2.894 122.791 119.800 0.162 0.000 2.347 134 Q HA 0.549 4.884 4.340 -0.008 0.000 0.262 134 Q C -0.235 175.868 176.000 0.172 0.000 0.980 134 Q CA -0.822 55.065 55.803 0.141 0.000 0.867 134 Q CB 2.042 30.819 28.738 0.066 0.000 1.242 134 Q HN 0.425 nan 8.270 nan 0.000 0.453 135 V N -0.945 119.093 119.914 0.206 0.000 3.019 135 V HA 1.052 5.167 4.120 -0.008 0.000 0.317 135 V C -0.062 176.118 176.094 0.143 0.000 1.094 135 V CA -0.646 61.768 62.300 0.191 0.000 1.000 135 V CB 1.876 33.838 31.823 0.232 0.000 1.060 135 V HN 0.754 nan 8.190 nan 0.000 0.443 136 G N -0.746 108.124 108.800 0.117 0.000 2.646 136 G HA2 0.901 4.856 3.960 -0.008 0.000 0.291 136 G HA3 0.901 4.856 3.960 -0.008 0.000 0.291 136 G C -0.451 174.502 174.900 0.089 0.000 1.445 136 G CA 0.153 45.305 45.100 0.087 0.000 0.814 136 G HN 1.848 nan 8.290 nan 0.000 0.495 137 G N -1.189 107.657 108.800 0.076 0.000 2.455 137 G HA2 0.761 4.716 3.960 -0.008 0.000 0.223 137 G HA3 0.761 4.716 3.960 -0.008 0.000 0.223 137 G C -0.311 174.636 174.900 0.079 0.000 1.226 137 G CA 1.204 46.359 45.100 0.092 0.000 0.948 137 G HN 1.971 nan 8.290 nan 0.000 0.478 138 T N -2.482 112.141 114.554 0.116 0.000 2.812 138 T HA 0.882 5.227 4.350 -0.008 0.000 0.294 138 T C -0.563 174.251 174.700 0.191 0.000 1.159 138 T CA 0.212 62.372 62.100 0.099 0.000 1.008 138 T CB 1.637 70.520 68.868 0.024 0.000 1.289 138 T HN 2.202 nan 8.240 nan 0.000 0.514 139 A N 0.730 123.653 122.820 0.172 0.000 2.343 139 A HA 0.761 5.076 4.320 -0.008 0.000 0.316 139 A C -0.633 177.027 177.584 0.127 0.000 1.104 139 A CA -0.749 51.421 52.037 0.222 0.000 0.768 139 A CB 1.164 20.321 19.000 0.262 0.000 1.213 139 A HN 0.781 nan 8.150 nan 0.000 0.456 140 Q N 0.592 120.459 119.800 0.111 0.000 2.397 140 Q HA 0.643 4.978 4.340 -0.008 0.000 0.275 140 Q C -1.478 174.534 176.000 0.019 0.000 1.090 140 Q CA -0.857 54.973 55.803 0.044 0.000 0.809 140 Q CB 3.048 31.779 28.738 -0.011 0.000 1.362 140 Q HN 0.474 nan 8.270 nan 0.000 0.431 141 V N 2.437 122.353 119.914 0.004 0.000 2.409 141 V HA 0.173 4.288 4.120 -0.008 0.000 0.290 141 V C -0.349 175.734 176.094 -0.019 0.000 1.017 141 V CA -0.460 61.830 62.300 -0.017 0.000 0.841 141 V CB 1.492 33.313 31.823 -0.004 0.000 1.003 141 V HN 0.907 nan 8.190 nan 0.000 0.426 142 D N 4.337 124.716 120.400 -0.034 0.000 2.705 142 D HA -0.191 4.444 4.640 -0.008 0.000 0.240 142 D C 1.324 177.610 176.300 -0.023 0.000 1.137 142 D CA 1.572 55.553 54.000 -0.033 0.000 0.677 142 D CB -0.711 40.072 40.800 -0.029 0.000 1.049 142 D HN 1.374 nan 8.370 nan 0.000 0.427 143 G N -0.158 108.630 108.800 -0.021 0.000 2.245 143 G HA2 -0.364 3.591 3.960 -0.008 0.000 0.264 143 G HA3 -0.364 3.591 3.960 -0.008 0.000 0.264 143 G C 0.381 175.258 174.900 -0.038 0.000 0.985 143 G CA 1.057 46.139 45.100 -0.030 0.000 0.625 143 G HN 0.508 nan 8.290 nan 0.000 0.536 144 K N 0.253 120.639 120.400 -0.024 0.000 2.110 144 K HA 0.612 4.927 4.320 -0.008 0.000 0.263 144 K C 0.084 176.676 176.600 -0.012 0.000 0.975 144 K CA -0.858 55.419 56.287 -0.016 0.000 0.895 144 K CB 2.665 35.165 32.500 -0.000 0.000 1.060 144 K HN 0.002 nan 8.250 nan 0.000 0.448 145 V N 3.594 123.501 119.914 -0.011 0.000 2.439 145 V HA -0.034 4.081 4.120 -0.008 0.000 0.271 145 V C 1.141 177.260 176.094 0.041 0.000 1.040 145 V CA 0.023 62.324 62.300 0.002 0.000 1.002 145 V CB 0.858 32.676 31.823 -0.008 0.000 1.000 145 V HN 0.767 nan 8.190 nan 0.000 0.477 146 V N 2.349 122.306 119.914 0.072 0.000 3.431 146 V HA 0.742 4.857 4.120 -0.008 0.000 0.253 146 V C 0.620 176.815 176.094 0.168 0.000 1.184 146 V CA 0.790 63.161 62.300 0.119 0.000 1.104 146 V CB 0.045 31.948 31.823 0.133 0.000 0.799 146 V HN 0.910 nan 8.190 nan 0.000 0.462 147 A N 0.593 123.491 122.820 0.130 0.000 2.601 147 A HA 0.793 5.108 4.320 -0.008 0.000 0.291 147 A C -1.157 176.436 177.584 0.014 0.000 1.075 147 A CA -0.410 51.676 52.037 0.082 0.000 0.671 147 A CB 1.394 20.517 19.000 0.205 0.000 1.277 147 A HN 0.605 nan 8.150 nan 0.000 0.417 148 E N -0.145 120.005 120.200 -0.082 0.000 2.413 148 E HA 0.824 5.169 4.350 -0.008 0.000 0.277 148 E C -0.659 175.877 176.600 -0.107 0.000 0.958 148 E CA -0.822 55.545 56.400 -0.055 0.000 0.779 148 E CB 2.217 31.891 29.700 -0.043 0.000 1.278 148 E HN 2.005 nan 8.360 nan 0.000 0.456 149 A N 1.266 124.055 122.820 -0.052 0.000 2.567 149 A HA 0.520 4.835 4.320 -0.008 0.000 0.291 149 A C -1.713 175.866 177.584 -0.008 0.000 1.048 149 A CA -0.825 51.178 52.037 -0.058 0.000 0.661 149 A CB 1.716 20.669 19.000 -0.079 0.000 1.288 149 A HN 0.615 nan 8.150 nan 0.000 0.424 150 E N -0.228 119.973 120.200 0.002 0.000 2.248 150 E HA 0.669 5.014 4.350 -0.008 0.000 0.267 150 E C -1.713 174.926 176.600 0.064 0.000 0.877 150 E CA -0.556 55.868 56.400 0.040 0.000 0.759 150 E CB 2.051 31.772 29.700 0.036 0.000 1.182 150 E HN 0.482 nan 8.360 nan 0.000 0.418 151 L N 2.095 123.392 121.223 0.123 0.000 2.409 151 L HA 0.528 4.863 4.340 -0.008 0.000 0.262 151 L C -0.729 176.318 176.870 0.295 0.000 0.992 151 L CA -0.715 54.257 54.840 0.220 0.000 0.817 151 L CB 1.774 43.959 42.059 0.210 0.000 1.350 151 L HN 0.281 nan 8.230 nan 0.000 0.411 152 K N 1.365 121.953 120.400 0.312 0.000 2.413 152 K HA 0.911 5.226 4.320 -0.008 0.000 0.257 152 K C -1.408 175.219 176.600 0.044 0.000 0.946 152 K CA -0.393 55.998 56.287 0.174 0.000 0.823 152 K CB 1.784 34.349 32.500 0.107 0.000 1.109 152 K HN 0.802 nan 8.250 nan 0.000 0.427 153 A N 4.517 127.231 122.820 -0.176 0.000 2.356 153 A HA 0.663 4.978 4.320 -0.008 0.000 0.323 153 A C -1.170 176.200 177.584 -0.356 0.000 1.119 153 A CA -0.926 50.761 52.037 -0.585 0.000 0.790 153 A CB 1.425 19.752 19.000 -1.123 0.000 1.273 153 A HN 0.818 nan 8.150 nan 0.000 0.452 154 M N 2.425 121.690 119.600 -0.559 0.000 2.311 154 M HA 0.579 5.055 4.480 -0.008 0.000 0.325 154 M C -1.735 174.316 176.300 -0.415 0.000 1.061 154 M CA -0.576 54.462 55.300 -0.438 0.000 0.957 154 M CB 0.947 33.209 32.600 -0.564 0.000 1.646 154 M HN 0.624 nan 8.290 nan 0.000 0.434 155 I N 4.124 124.602 120.570 -0.153 0.000 2.336 155 I HA 0.621 4.786 4.170 -0.008 0.000 0.292 155 I C -0.177 175.952 176.117 0.020 0.000 0.991 155 I CA -0.408 60.865 61.300 -0.045 0.000 1.227 155 I CB 1.498 39.544 38.000 0.077 0.000 1.366 155 I HN 0.813 nan 8.210 nan 0.000 0.466 156 A N 5.667 128.506 122.820 0.033 0.000 2.532 156 A HA 0.625 4.940 4.320 -0.008 0.000 0.290 156 A C -0.810 176.801 177.584 0.044 0.000 1.143 156 A CA -0.708 51.369 52.037 0.067 0.000 0.728 156 A CB 1.352 20.419 19.000 0.113 0.000 1.317 156 A HN 0.548 nan 8.150 nan 0.000 0.414 157 E N 1.242 121.463 120.200 0.035 0.000 2.324 157 E HA 0.129 4.474 4.350 -0.008 0.000 0.271 157 E C 0.176 176.773 176.600 -0.004 0.000 1.028 157 E CA 0.017 56.416 56.400 -0.002 0.000 0.890 157 E CB 0.944 30.645 29.700 0.002 0.000 1.004 157 E HN 0.560 nan 8.360 nan 0.000 0.431 158 R N 0.000 120.480 120.500 -0.033 0.000 2.786 158 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 158 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 158 R CB 0.000 30.263 30.300 -0.061 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535