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 3dp2_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 ELKAMIAERE 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 0.000 174.468 174.600 -0.220 0.000 1.055 10 S CA 0.000 58.095 58.200 -0.175 0.000 1.107 10 S CB 0.000 63.218 63.200 0.031 0.000 0.593 11 Q N 0.826 120.377 119.800 -0.415 0.000 2.243 11 Q HA 0.571 4.916 4.340 0.007 0.000 0.252 11 Q C -1.545 173.958 176.000 -0.828 0.000 0.909 11 Q CA 0.016 55.548 55.803 -0.452 0.000 0.922 11 Q CB 0.865 29.401 28.738 -0.338 0.000 1.215 11 Q HN 0.477 nan 8.270 nan 0.000 0.427 12 F N 1.810 121.496 119.950 -0.440 0.000 2.540 12 F HA 0.481 5.009 4.527 0.002 0.000 0.317 12 F C -0.439 175.137 175.800 -0.373 0.000 1.104 12 F CA -0.681 57.102 58.000 -0.361 0.000 0.913 12 F CB 1.019 39.894 39.000 -0.208 0.000 1.170 12 F HN 0.401 nan 8.300 nan 0.000 0.450 13 F N 1.605 121.799 119.950 0.406 0.000 2.525 13 F HA 0.402 4.930 4.527 0.002 0.000 0.346 13 F C 1.436 177.331 175.800 0.158 0.000 1.072 13 F CA -0.742 57.385 58.000 0.212 0.000 1.033 13 F CB 0.387 39.490 39.000 0.171 0.000 1.324 13 F HN 0.378 nan 8.300 nan 0.000 0.491 14 I N 1.231 121.943 120.570 0.238 0.000 2.185 14 I HA -0.309 3.865 4.170 0.007 0.000 0.246 14 I C 1.924 178.117 176.117 0.126 0.000 1.088 14 I CA 1.865 63.241 61.300 0.125 0.000 1.347 14 I CB -0.517 37.534 38.000 0.085 0.000 1.041 14 I HN 0.650 nan 8.210 nan 0.000 0.415 15 E N -0.687 119.559 120.200 0.078 0.000 2.085 15 E HA -0.261 4.093 4.350 0.007 0.000 0.194 15 E C 2.077 178.708 176.600 0.051 0.000 0.994 15 E CA 2.063 58.457 56.400 -0.010 0.000 0.801 15 E CB -0.620 28.989 29.700 -0.152 0.000 0.743 15 E HN 0.686 nan 8.360 nan 0.000 0.453 16 H N -0.011 119.229 119.070 0.283 0.000 2.357 16 H HA 0.024 4.583 4.556 0.004 0.000 0.301 16 H C 2.009 177.637 175.328 0.499 0.000 1.082 16 H CA 1.309 57.616 56.048 0.431 0.000 1.342 16 H CB -0.141 29.817 29.762 0.326 0.000 1.389 16 H HN 0.066 nan 8.280 nan 0.000 0.511 17 I N 0.456 121.280 120.570 0.423 0.000 2.208 17 I HA -0.269 3.905 4.170 0.007 0.000 0.245 17 I C 1.831 178.100 176.117 0.253 0.000 1.097 17 I CA 1.165 62.647 61.300 0.303 0.000 1.363 17 I CB -0.268 37.776 38.000 0.073 0.000 1.051 17 I HN 0.223 nan 8.210 nan 0.000 0.413 18 L N -0.034 121.302 121.223 0.188 0.000 2.191 18 L HA -0.234 4.110 4.340 0.007 0.000 0.212 18 L C 2.347 179.285 176.870 0.113 0.000 1.103 18 L CA 1.287 56.204 54.840 0.128 0.000 0.769 18 L CB -0.453 41.662 42.059 0.094 0.000 0.908 18 L HN 0.350 nan 8.230 nan 0.000 0.438 19 Q N -0.959 118.942 119.800 0.169 0.000 2.424 19 Q HA -0.008 4.336 4.340 0.007 0.000 0.204 19 Q C 1.688 177.670 176.000 -0.030 0.000 0.933 19 Q CA 0.479 56.331 55.803 0.082 0.000 0.929 19 Q CB 0.531 29.357 28.738 0.145 0.000 1.037 19 Q HN 0.454 nan 8.270 nan 0.000 0.511 20 I N -0.312 120.283 120.570 0.041 0.000 2.899 20 I HA 0.056 4.230 4.170 0.007 0.000 0.257 20 I C 0.862 176.867 176.117 -0.188 0.000 1.115 20 I CA 0.533 61.734 61.300 -0.165 0.000 1.451 20 I CB -0.404 37.537 38.000 -0.099 0.000 1.251 20 I HN 0.079 nan 8.210 nan 0.000 0.456 21 L N 3.531 124.773 121.223 0.031 0.000 2.349 21 L HA 0.168 4.512 4.340 0.007 0.000 0.275 21 L C -1.176 175.755 176.870 0.103 0.000 1.115 21 L CA -1.071 53.831 54.840 0.104 0.000 0.820 21 L CB 0.562 42.732 42.059 0.184 0.000 1.135 21 L HN 0.006 nan 8.230 nan 0.000 0.445 22 P HA -0.039 nan 4.420 nan 0.000 0.240 22 P C -0.011 177.266 177.300 -0.038 0.000 1.190 22 P CA 0.379 63.456 63.100 -0.039 0.000 0.781 22 P CB 0.104 31.723 31.700 -0.135 0.000 0.931 23 H N 0.711 119.776 119.070 -0.009 0.000 2.848 23 H HA 0.274 4.836 4.556 0.010 0.000 0.341 23 H C 1.149 176.486 175.328 0.014 0.000 1.060 23 H CA 0.573 56.621 56.048 0.001 0.000 1.444 23 H CB 0.337 30.100 29.762 0.002 0.000 1.446 23 H HN -0.061 nan 8.280 nan 0.000 0.583 24 R N 1.135 121.704 120.500 0.114 0.000 2.987 24 R HA 0.225 4.569 4.340 0.007 0.000 0.248 24 R C -0.782 175.593 176.300 0.124 0.000 1.264 24 R CA -1.281 54.886 56.100 0.112 0.000 1.026 24 R CB 0.829 31.178 30.300 0.082 0.000 1.286 24 R HN 0.632 nan 8.270 nan 0.000 0.483 25 Y N 3.588 123.901 120.300 0.023 0.000 2.597 25 Y HA 0.111 4.655 4.550 -0.009 0.000 0.336 25 Y C -1.228 174.673 175.900 0.001 0.000 1.216 25 Y CA -0.682 57.425 58.100 0.013 0.000 1.463 25 Y CB 0.595 39.059 38.460 0.008 0.000 1.303 25 Y HN 0.283 nan 8.280 nan 0.000 0.576 26 P HA 0.175 nan 4.420 nan 0.000 0.240 26 P C -0.555 176.516 177.300 -0.381 0.000 1.854 26 P CA 0.115 62.617 63.100 -0.996 0.000 1.081 26 P CB 0.333 31.226 31.700 -1.344 0.000 1.646 27 M N -0.038 119.469 119.600 -0.156 0.000 2.414 27 M HA 0.197 4.681 4.480 0.007 0.000 0.357 27 M C -0.067 176.261 176.300 0.045 0.000 1.059 27 M CA -0.532 54.741 55.300 -0.046 0.000 0.959 27 M CB 0.535 33.132 32.600 -0.005 0.000 1.522 27 M HN 0.022 nan 8.290 nan 0.000 0.551 28 L N 2.127 123.377 121.223 0.046 0.000 2.270 28 L HA 0.372 4.716 4.340 0.007 0.000 0.286 28 L C -0.154 176.726 176.870 0.017 0.000 1.059 28 L CA 0.352 55.223 54.840 0.050 0.000 0.839 28 L CB 0.124 42.235 42.059 0.087 0.000 1.221 28 L HN 0.227 nan 8.230 nan 0.000 0.431 29 L N 6.144 127.354 121.223 -0.021 0.000 3.034 29 L HA 0.386 4.730 4.340 0.007 0.000 0.245 29 L C -0.661 176.240 176.870 0.052 0.000 1.295 29 L CA -0.284 54.579 54.840 0.038 0.000 1.068 29 L CB 0.090 42.199 42.059 0.083 0.000 1.426 29 L HN 0.340 nan 8.230 nan 0.000 0.531 30 V N -1.142 118.768 119.914 -0.007 0.000 2.524 30 V HA 0.244 4.368 4.120 0.007 0.000 0.297 30 V C -0.150 175.889 176.094 -0.092 0.000 1.035 30 V CA -0.505 61.783 62.300 -0.020 0.000 0.867 30 V CB 2.236 33.989 31.823 -0.118 0.000 1.004 30 V HN 0.110 nan 8.190 nan 0.000 0.426 31 D N 2.606 122.902 120.400 -0.172 0.000 2.262 31 D HA 0.148 4.792 4.640 0.007 0.000 0.212 31 D C 0.851 176.956 176.300 -0.324 0.000 0.964 31 D CA 0.690 54.558 54.000 -0.219 0.000 0.875 31 D CB 0.889 41.552 40.800 -0.228 0.000 0.996 31 D HN 0.454 nan 8.370 nan 0.000 0.497 32 R N -0.181 119.978 120.500 -0.568 0.000 2.680 32 R HA 0.496 4.840 4.340 0.007 0.000 0.269 32 R C -1.707 174.320 176.300 -0.455 0.000 1.026 32 R CA -0.536 55.237 56.100 -0.545 0.000 0.889 32 R CB 1.687 31.583 30.300 -0.673 0.000 1.241 32 R HN -0.183 nan 8.270 nan 0.000 0.463 33 I N 2.859 123.232 120.570 -0.328 0.000 2.354 33 I HA 0.190 4.364 4.170 0.007 0.000 0.286 33 I C 1.185 177.228 176.117 -0.123 0.000 1.007 33 I CA -0.372 60.809 61.300 -0.199 0.000 1.167 33 I CB 2.124 39.998 38.000 -0.210 0.000 1.320 33 I HN 0.825 nan 8.210 nan 0.000 0.458 34 T N 0.743 115.265 114.554 -0.052 0.000 3.057 34 T HA 0.217 4.571 4.350 0.007 0.000 0.254 34 T C 0.517 175.204 174.700 -0.021 0.000 1.094 34 T CA 0.217 62.296 62.100 -0.036 0.000 1.088 34 T CB 0.322 69.206 68.868 0.026 0.000 0.934 34 T HN 0.558 nan 8.240 nan 0.000 0.497 35 E N -0.241 119.961 120.200 0.003 0.000 2.335 35 E HA 0.579 4.933 4.350 0.007 0.000 0.280 35 E C -2.420 174.225 176.600 0.074 0.000 0.918 35 E CA -0.873 55.544 56.400 0.027 0.000 0.765 35 E CB 2.269 31.972 29.700 0.005 0.000 1.218 35 E HN 0.156 nan 8.360 nan 0.000 0.425 36 L N 3.174 124.465 121.223 0.112 0.000 2.580 36 L HA 0.334 4.678 4.340 0.007 0.000 0.266 36 L C -1.808 175.138 176.870 0.127 0.000 0.955 36 L CA 0.002 54.934 54.840 0.154 0.000 0.886 36 L CB 1.806 44.039 42.059 0.289 0.000 1.263 36 L HN 0.511 nan 8.230 nan 0.000 0.406 37 Q N 4.073 123.935 119.800 0.103 0.000 2.327 37 Q HA 0.740 5.084 4.340 0.007 0.000 0.270 37 Q C -0.223 175.828 176.000 0.085 0.000 1.022 37 Q CA -0.809 55.045 55.803 0.085 0.000 0.773 37 Q CB 2.077 30.859 28.738 0.072 0.000 1.251 37 Q HN 0.834 nan 8.270 nan 0.000 0.457 38 A N 2.821 125.684 122.820 0.071 0.000 2.567 38 A HA -0.013 4.311 4.320 0.007 0.000 0.240 38 A C 0.454 178.083 177.584 0.075 0.000 1.053 38 A CA 0.366 52.435 52.037 0.052 0.000 0.755 38 A CB -0.213 18.801 19.000 0.024 0.000 0.978 38 A HN 1.002 nan 8.150 nan 0.000 0.507 39 N N 0.135 118.907 118.700 0.119 0.000 2.815 39 N HA -0.230 4.514 4.740 0.007 0.000 0.247 39 N C 0.795 176.402 175.510 0.161 0.000 1.030 39 N CA 2.291 55.447 53.050 0.178 0.000 0.881 39 N CB -0.900 37.641 38.487 0.089 0.000 1.134 39 N HN 0.869 nan 8.380 nan 0.000 0.582 40 Q N -1.025 118.856 119.800 0.134 0.000 2.579 40 Q HA 0.252 4.596 4.340 0.007 0.000 0.198 40 Q C 0.198 176.271 176.000 0.120 0.000 0.769 40 Q CA 0.502 56.375 55.803 0.115 0.000 0.861 40 Q CB 0.711 29.500 28.738 0.085 0.000 1.227 40 Q HN 0.447 nan 8.270 nan 0.000 0.615 41 K N -0.518 119.947 120.400 0.109 0.000 2.571 41 K HA 0.641 4.965 4.320 0.007 0.000 0.289 41 K C -1.686 174.972 176.600 0.095 0.000 1.028 41 K CA -0.761 55.589 56.287 0.106 0.000 0.895 41 K CB 1.826 34.384 32.500 0.096 0.000 1.534 41 K HN 0.143 nan 8.250 nan 0.000 0.421 42 I N 0.918 121.538 120.570 0.082 0.000 2.827 42 I HA 0.509 4.683 4.170 0.007 0.000 0.298 42 I C -1.853 174.262 176.117 -0.003 0.000 1.235 42 I CA -1.077 60.258 61.300 0.058 0.000 1.021 42 I CB 2.466 40.513 38.000 0.079 0.000 1.259 42 I HN 0.498 nan 8.210 nan 0.000 0.427 43 V N 6.160 126.043 119.914 -0.052 0.000 2.569 43 V HA 0.912 5.036 4.120 0.007 0.000 0.301 43 V C -0.286 175.758 176.094 -0.083 0.000 1.044 43 V CA -0.213 61.978 62.300 -0.181 0.000 0.874 43 V CB 1.176 32.838 31.823 -0.268 0.000 1.002 43 V HN 0.891 nan 8.190 nan 0.000 0.424 44 A N 4.443 127.250 122.820 -0.022 0.000 2.564 44 A HA 1.079 5.403 4.320 0.007 0.000 0.288 44 A C -1.602 176.067 177.584 0.141 0.000 1.164 44 A CA -0.627 51.434 52.037 0.040 0.000 0.712 44 A CB 2.278 21.275 19.000 -0.004 0.000 1.303 44 A HN 1.569 nan 8.150 nan 0.000 0.418 45 Y N -1.297 118.971 120.300 -0.054 0.000 2.638 45 Y HA 0.804 5.324 4.550 -0.050 0.000 0.335 45 Y C -0.996 174.842 175.900 -0.104 0.000 1.155 45 Y CA -1.011 56.968 58.100 -0.201 0.000 1.046 45 Y CB 1.465 39.806 38.460 -0.198 0.000 1.303 45 Y HN 0.735 nan 8.280 nan 0.000 0.460 46 K N 2.450 122.822 120.400 -0.047 0.000 2.471 46 K HA 0.417 4.741 4.320 0.007 0.000 0.252 46 K C -1.586 175.018 176.600 0.007 0.000 0.938 46 K CA -0.747 55.519 56.287 -0.036 0.000 0.796 46 K CB 1.270 33.774 32.500 0.007 0.000 1.161 46 K HN 0.876 nan 8.250 nan 0.000 0.425 47 N N 3.620 122.360 118.700 0.066 0.000 2.530 47 N HA 0.226 4.970 4.740 0.007 0.000 0.273 47 N C -0.453 175.040 175.510 -0.027 0.000 1.173 47 N CA -0.118 52.968 53.050 0.059 0.000 0.967 47 N CB 0.665 39.219 38.487 0.112 0.000 1.109 47 N HN 0.455 nan 8.380 nan 0.000 0.453 48 I N 1.135 121.680 120.570 -0.041 0.000 2.330 48 I HA 0.234 4.408 4.170 0.007 0.000 0.289 48 I C 0.815 176.998 176.117 0.110 0.000 1.001 48 I CA -0.303 60.992 61.300 -0.008 0.000 1.193 48 I CB 0.658 38.618 38.000 -0.066 0.000 1.345 48 I HN 0.282 nan 8.210 nan 0.000 0.461 49 T N 4.319 118.999 114.554 0.211 0.000 2.916 49 T HA 0.370 4.725 4.350 0.007 0.000 0.292 49 T C 0.628 175.524 174.700 0.326 0.000 1.055 49 T CA -0.406 61.822 62.100 0.213 0.000 1.009 49 T CB 1.131 70.103 68.868 0.173 0.000 1.118 49 T HN 0.361 nan 8.240 nan 0.000 0.497 50 F N 3.160 123.159 119.950 0.081 0.000 2.293 50 F HA 0.147 4.673 4.527 -0.002 0.000 0.300 50 F C 1.820 177.776 175.800 0.259 0.000 1.086 50 F CA 1.232 59.262 58.000 0.049 0.000 1.375 50 F CB -0.081 38.896 39.000 -0.038 0.000 1.045 50 F HN 0.674 nan 8.300 nan 0.000 0.516 51 N N 1.257 120.098 118.700 0.236 0.000 2.581 51 N HA -0.067 4.677 4.740 0.007 0.000 0.230 51 N C -0.829 174.752 175.510 0.119 0.000 1.310 51 N CA 0.091 53.232 53.050 0.152 0.000 0.886 51 N CB -0.306 38.279 38.487 0.164 0.000 1.205 51 N HN 0.472 nan 8.380 nan 0.000 0.488 52 E N -0.176 120.097 120.200 0.121 0.000 2.187 52 E HA 0.016 4.370 4.350 0.007 0.000 0.268 52 E C -0.167 176.386 176.600 -0.078 0.000 0.896 52 E CA -0.589 55.835 56.400 0.040 0.000 0.766 52 E CB 1.755 31.443 29.700 -0.020 0.000 1.142 52 E HN 0.113 nan 8.360 nan 0.000 0.408 53 D N 2.085 122.453 120.400 -0.053 0.000 2.190 53 D HA -0.184 4.460 4.640 0.007 0.000 0.200 53 D C 1.623 177.819 176.300 -0.174 0.000 0.992 53 D CA 1.439 55.392 54.000 -0.077 0.000 0.854 53 D CB 0.245 41.032 40.800 -0.023 0.000 0.936 53 D HN 0.332 nan 8.370 nan 0.000 0.462 54 V N -0.715 119.008 119.914 -0.318 0.000 2.453 54 V HA -0.258 3.866 4.120 0.007 0.000 0.252 54 V C 2.188 178.066 176.094 -0.362 0.000 1.068 54 V CA 1.539 63.583 62.300 -0.427 0.000 1.070 54 V CB -1.286 30.128 31.823 -0.682 0.000 0.664 54 V HN 0.197 nan 8.190 nan 0.000 0.461 55 F N 0.676 120.530 119.950 -0.161 0.000 2.502 55 F HA 0.004 4.497 4.527 -0.056 0.000 0.298 55 F C 2.407 178.121 175.800 -0.143 0.000 1.111 55 F CA 0.679 58.575 58.000 -0.173 0.000 1.445 55 F CB -0.467 38.338 39.000 -0.325 0.000 1.081 55 F HN 0.176 nan 8.300 nan 0.000 0.558 56 N N 0.299 119.001 118.700 0.004 0.000 2.289 56 N HA -0.095 4.649 4.740 0.007 0.000 0.184 56 N C 1.927 177.462 175.510 0.041 0.000 1.016 56 N CA 1.427 54.491 53.050 0.022 0.000 0.872 56 N CB -0.329 38.158 38.487 -0.001 0.000 0.973 56 N HN 0.343 nan 8.380 nan 0.000 0.433 57 G N -2.159 106.643 108.800 0.004 0.000 3.441 57 G HA2 -0.018 3.946 3.960 0.007 0.000 0.263 57 G HA3 -0.018 3.946 3.960 0.007 0.000 0.263 57 G C -0.069 174.778 174.900 -0.089 0.000 1.014 57 G CA -0.090 45.008 45.100 -0.004 0.000 0.833 57 G HN 0.269 nan 8.290 nan 0.000 0.514 58 H N -0.107 118.802 119.070 -0.267 0.000 2.429 58 H HA 0.471 5.034 4.556 0.011 0.000 0.231 58 H C -1.505 173.594 175.328 -0.381 0.000 1.416 58 H CA -0.521 55.059 56.048 -0.779 0.000 1.443 58 H CB -0.162 29.160 29.762 -0.733 0.000 1.591 58 H HN 0.044 nan 8.280 nan 0.000 0.507 59 F N 1.732 121.767 119.950 0.141 0.000 2.620 59 F HA 0.438 4.972 4.527 0.013 0.000 0.320 59 F C -2.027 173.823 175.800 0.084 0.000 1.069 59 F CA -2.458 55.557 58.000 0.026 0.000 0.953 59 F CB 1.348 40.298 39.000 -0.085 0.000 1.322 59 F HN 0.171 nan 8.300 nan 0.000 0.479 60 P HA 0.007 nan 4.420 nan 0.000 0.264 60 P C -0.356 177.046 177.300 0.171 0.000 1.193 60 P CA 0.452 63.663 63.100 0.185 0.000 0.763 60 P CB 0.534 32.315 31.700 0.135 0.000 0.810 61 N N 0.044 118.843 118.700 0.165 0.000 2.900 61 N HA -0.208 4.536 4.740 0.007 0.000 0.240 61 N C 0.068 175.648 175.510 0.118 0.000 0.953 61 N CA 1.383 54.504 53.050 0.118 0.000 0.950 61 N CB -1.296 37.236 38.487 0.075 0.000 1.102 61 N HN 0.643 nan 8.380 nan 0.000 0.593 62 K N 0.304 120.809 120.400 0.176 0.000 2.897 62 K HA 0.161 4.485 4.320 0.007 0.000 0.243 62 K C -2.945 173.809 176.600 0.257 0.000 1.189 62 K CA -0.917 55.475 56.287 0.175 0.000 1.032 62 K CB 1.424 34.007 32.500 0.139 0.000 1.302 62 K HN -0.195 nan 8.250 nan 0.000 0.568 63 P HA 0.121 nan 4.420 nan 0.000 0.270 63 P C -0.670 176.735 177.300 0.175 0.000 1.242 63 P CA 0.144 63.309 63.100 0.108 0.000 0.768 63 P CB 0.455 32.010 31.700 -0.243 0.000 0.820 64 I N 4.508 125.355 120.570 0.461 0.000 2.512 64 I HA 0.235 4.409 4.170 0.007 0.000 0.287 64 I C 0.129 176.593 176.117 0.578 0.000 1.069 64 I CA -1.144 60.449 61.300 0.489 0.000 1.056 64 I CB 1.652 39.934 38.000 0.469 0.000 1.229 64 I HN 0.157 nan 8.210 nan 0.000 0.429 65 F N 8.739 128.923 119.950 0.389 0.000 2.578 65 F HA 0.256 4.864 4.527 0.136 0.000 0.381 65 F C -1.918 173.798 175.800 -0.140 0.000 1.069 65 F CA -1.692 56.375 58.000 0.112 0.000 1.231 65 F CB 0.412 39.501 39.000 0.148 0.000 1.086 65 F HN 0.235 nan 8.300 nan 0.000 0.564 66 P HA 0.027 nan 4.420 nan 0.000 0.261 66 P C 0.646 177.637 177.300 -0.516 0.000 1.183 66 P CA 0.618 63.166 63.100 -0.919 0.000 0.761 66 P CB 0.741 31.798 31.700 -1.072 0.000 0.785 67 G N 2.923 111.465 108.800 -0.430 0.000 2.442 67 G HA2 -0.257 3.707 3.960 0.007 0.000 0.219 67 G HA3 -0.257 3.707 3.960 0.007 0.000 0.219 67 G C 1.354 176.219 174.900 -0.059 0.000 1.141 67 G CA 1.090 45.903 45.100 -0.479 0.000 0.763 67 G HN 0.494 nan 8.290 nan 0.000 0.554 68 V N -0.915 118.915 119.914 -0.140 0.000 2.515 68 V HA 0.026 4.150 4.120 0.007 0.000 0.250 68 V C 2.587 178.639 176.094 -0.071 0.000 1.058 68 V CA 1.361 63.647 62.300 -0.025 0.000 1.064 68 V CB -0.479 31.298 31.823 -0.078 0.000 0.675 68 V HN 0.330 nan 8.190 nan 0.000 0.461 69 L N -0.650 120.442 121.223 -0.218 0.000 2.313 69 L HA 0.071 4.415 4.340 0.007 0.000 0.214 69 L C 2.548 179.485 176.870 0.112 0.000 1.119 69 L CA 1.170 55.883 54.840 -0.210 0.000 0.809 69 L CB -0.360 41.299 42.059 -0.667 0.000 0.933 69 L HN 0.297 nan 8.230 nan 0.000 0.449 70 I N -0.826 119.881 120.570 0.228 0.000 2.286 70 I HA -0.210 3.964 4.170 0.007 0.000 0.245 70 I C 2.407 178.679 176.117 0.258 0.000 1.104 70 I CA 0.848 62.406 61.300 0.429 0.000 1.397 70 I CB -0.148 38.127 38.000 0.458 0.000 1.072 70 I HN -0.000 nan 8.210 nan 0.000 0.417 71 V N 0.824 120.839 119.914 0.168 0.000 2.407 71 V HA -0.259 3.865 4.120 0.007 0.000 0.248 71 V C 2.497 178.523 176.094 -0.113 0.000 1.055 71 V CA 2.010 64.330 62.300 0.033 0.000 1.049 71 V CB -0.637 31.215 31.823 0.048 0.000 0.662 71 V HN 0.418 nan 8.190 nan 0.000 0.455 72 E N 1.283 121.426 120.200 -0.096 0.000 2.110 72 E HA -0.120 4.234 4.350 0.007 0.000 0.193 72 E C 2.197 178.645 176.600 -0.254 0.000 0.988 72 E CA 1.628 57.926 56.400 -0.170 0.000 0.804 72 E CB -0.767 28.872 29.700 -0.102 0.000 0.745 72 E HN 0.460 nan 8.360 nan 0.000 0.458 73 G N 0.007 108.669 108.800 -0.231 0.000 2.422 73 G HA2 -0.207 3.757 3.960 0.007 0.000 0.218 73 G HA3 -0.207 3.757 3.960 0.007 0.000 0.218 73 G C 1.585 175.845 174.900 -1.068 0.000 1.140 73 G CA 0.861 45.616 45.100 -0.576 0.000 0.775 73 G HN 0.256 nan 8.290 nan 0.000 0.545 74 M N 0.658 119.855 119.600 -0.673 0.000 2.200 74 M HA 0.099 4.583 4.480 0.007 0.000 0.265 74 M C 3.020 179.114 176.300 -0.343 0.000 1.066 74 M CA 1.126 56.157 55.300 -0.448 0.000 1.127 74 M CB -0.115 32.410 32.600 -0.125 0.000 1.379 74 M HN 0.299 nan 8.290 nan 0.000 0.420 75 A N 0.387 122.947 122.820 -0.432 0.000 1.877 75 A HA -0.203 4.121 4.320 0.007 0.000 0.216 75 A C 2.008 179.462 177.584 -0.217 0.000 1.186 75 A CA 1.516 53.175 52.037 -0.629 0.000 0.620 75 A CB -0.733 17.605 19.000 -1.104 0.000 0.822 75 A HN 0.539 nan 8.150 nan 0.000 0.443 76 Q N -0.193 119.446 119.800 -0.269 0.000 2.135 76 Q HA -0.129 4.215 4.340 0.007 0.000 0.204 76 Q C 2.433 178.377 176.000 -0.093 0.000 0.981 76 Q CA 1.737 57.419 55.803 -0.201 0.000 0.856 76 Q CB -0.245 28.269 28.738 -0.373 0.000 0.902 76 Q HN 0.648 nan 8.270 nan 0.000 0.425 77 S N 0.389 115.975 115.700 -0.189 0.000 2.368 77 S HA -0.108 4.367 4.470 0.007 0.000 0.224 77 S C 1.964 176.600 174.600 0.061 0.000 1.029 77 S CA 1.097 59.240 58.200 -0.095 0.000 0.988 77 S CB -0.500 62.606 63.200 -0.157 0.000 0.838 77 S HN 0.631 nan 8.310 nan 0.000 0.462 78 G N 1.224 110.071 108.800 0.080 0.000 2.402 78 G HA2 -0.036 3.928 3.960 0.007 0.000 0.216 78 G HA3 -0.036 3.928 3.960 0.007 0.000 0.216 78 G C 1.430 176.443 174.900 0.189 0.000 1.162 78 G CA 0.872 46.079 45.100 0.178 0.000 0.777 78 G HN 0.558 nan 8.290 nan 0.000 0.539 79 G N 0.153 109.103 108.800 0.249 0.000 2.422 79 G HA2 -0.158 3.806 3.960 0.007 0.000 0.218 79 G HA3 -0.158 3.806 3.960 0.007 0.000 0.218 79 G C 1.590 176.545 174.900 0.091 0.000 1.140 79 G CA 0.723 45.908 45.100 0.143 0.000 0.775 79 G HN 0.372 nan 8.290 nan 0.000 0.545 80 F N 0.529 120.472 119.950 -0.012 0.000 2.186 80 F HA 0.045 4.583 4.527 0.018 0.000 0.299 80 F C 2.274 178.050 175.800 -0.040 0.000 1.090 80 F CA 1.018 59.001 58.000 -0.028 0.000 1.307 80 F CB -0.009 38.938 39.000 -0.088 0.000 1.019 80 F HN 0.126 nan 8.300 nan 0.000 0.489 81 L N 0.847 122.178 121.223 0.181 0.000 1.994 81 L HA -0.048 4.296 4.340 0.007 0.000 0.208 81 L C 2.447 179.211 176.870 -0.177 0.000 1.071 81 L CA 2.214 57.092 54.840 0.064 0.000 0.745 81 L CB -1.501 40.618 42.059 0.100 0.000 0.892 81 L HN 0.114 nan 8.230 nan 0.000 0.431 82 A N -0.950 121.688 122.820 -0.303 0.000 1.883 82 A HA -0.263 4.062 4.320 0.007 0.000 0.217 82 A C 2.291 179.425 177.584 -0.751 0.000 1.186 82 A CA 1.966 53.477 52.037 -0.878 0.000 0.624 82 A CB -1.242 17.233 19.000 -0.874 0.000 0.822 82 A HN 0.566 nan 8.150 nan 0.000 0.444 83 F N 1.843 121.515 119.950 -0.463 0.000 2.051 83 F HA -0.201 4.331 4.527 0.007 0.000 0.296 83 F C 2.834 178.499 175.800 -0.226 0.000 1.122 83 F CA 2.690 60.543 58.000 -0.244 0.000 1.201 83 F CB -0.780 38.092 39.000 -0.215 0.000 0.978 83 F HN 0.337 nan 8.300 nan 0.000 0.472 84 T N -2.493 111.871 114.554 -0.316 0.000 2.881 84 T HA -0.158 4.196 4.350 0.007 0.000 0.270 84 T C 2.141 176.667 174.700 -0.290 0.000 1.068 84 T CA 1.470 63.382 62.100 -0.314 0.000 1.131 84 T CB -0.928 67.774 68.868 -0.277 0.000 0.871 84 T HN 0.268 nan 8.240 nan 0.000 0.479 85 S N 1.649 117.151 115.700 -0.330 0.000 2.370 85 S HA 0.060 4.535 4.470 0.007 0.000 0.226 85 S C 1.908 176.296 174.600 -0.354 0.000 1.033 85 S CA 1.342 59.379 58.200 -0.271 0.000 1.011 85 S CB -0.455 62.578 63.200 -0.279 0.000 0.852 85 S HN 0.471 nan 8.310 nan 0.000 0.457 86 L N -1.155 119.698 121.223 -0.618 0.000 2.127 86 L HA 0.083 4.427 4.340 0.007 0.000 0.203 86 L C 1.800 178.123 176.870 -0.912 0.000 1.080 86 L CA 0.723 55.037 54.840 -0.877 0.000 0.768 86 L CB -0.152 41.017 42.059 -1.484 0.000 0.924 86 L HN 0.419 nan 8.230 nan 0.000 0.444 87 W N -0.069 120.901 121.300 -0.549 0.000 2.870 87 W HA 0.426 5.088 4.660 0.005 0.000 0.358 87 W C 1.098 177.404 176.519 -0.356 0.000 1.043 87 W CA 0.494 57.540 57.345 -0.498 0.000 1.692 87 W CB -0.406 28.603 29.460 -0.753 0.000 1.100 87 W HN 0.201 nan 8.180 nan 0.000 0.557 88 G N 2.129 110.846 108.800 -0.140 0.000 2.601 88 G HA2 -0.352 3.612 3.960 0.007 0.000 0.261 88 G HA3 -0.352 3.612 3.960 0.007 0.000 0.261 88 G C -0.776 174.194 174.900 0.116 0.000 1.289 88 G CA -0.219 44.892 45.100 0.019 0.000 0.920 88 G HN 0.096 nan 8.290 nan 0.000 0.571 89 F N 2.940 122.960 119.950 0.117 0.000 2.566 89 F HA 0.486 5.016 4.527 0.005 0.000 0.349 89 F C 0.317 176.224 175.800 0.177 0.000 1.245 89 F CA -0.444 57.668 58.000 0.187 0.000 1.169 89 F CB 0.206 39.393 39.000 0.311 0.000 1.470 89 F HN 0.349 nan 8.300 nan 0.000 0.634 90 D N 7.492 127.800 120.400 -0.153 0.000 2.420 90 D HA 0.257 4.901 4.640 0.007 0.000 0.255 90 D C -2.178 174.004 176.300 -0.198 0.000 1.185 90 D CA -1.897 52.014 54.000 -0.147 0.000 0.904 90 D CB 1.973 42.770 40.800 -0.004 0.000 1.102 90 D HN 0.185 nan 8.370 nan 0.000 0.534 91 P HA -0.104 nan 4.420 nan 0.000 0.215 91 P C 1.027 178.223 177.300 -0.174 0.000 1.153 91 P CA 1.057 63.988 63.100 -0.283 0.000 0.853 91 P CB 0.575 32.128 31.700 -0.246 0.000 0.788 92 E N -0.671 119.451 120.200 -0.131 0.000 2.058 92 E HA -0.162 4.192 4.350 0.007 0.000 0.194 92 E C 1.934 178.458 176.600 -0.128 0.000 0.997 92 E CA 1.012 57.348 56.400 -0.106 0.000 0.801 92 E CB -0.523 29.131 29.700 -0.077 0.000 0.746 92 E HN 0.172 nan 8.360 nan 0.000 0.450 93 I N 1.009 121.501 120.570 -0.130 0.000 2.394 93 I HA -0.168 4.006 4.170 0.007 0.000 0.251 93 I C 2.492 178.500 176.117 -0.182 0.000 1.136 93 I CA 0.815 61.993 61.300 -0.202 0.000 1.425 93 I CB -1.222 36.580 38.000 -0.330 0.000 1.079 93 I HN 0.024 nan 8.210 nan 0.000 0.425 94 A N 1.154 123.892 122.820 -0.136 0.000 1.986 94 A HA -0.230 4.094 4.320 0.007 0.000 0.220 94 A C 2.266 179.635 177.584 -0.358 0.000 1.171 94 A CA 1.603 53.352 52.037 -0.480 0.000 0.640 94 A CB -0.516 18.125 19.000 -0.598 0.000 0.811 94 A HN 0.389 nan 8.150 nan 0.000 0.451 95 K N -0.645 119.614 120.400 -0.234 0.000 2.365 95 K HA -0.057 4.268 4.320 0.007 0.000 0.199 95 K C 1.624 178.129 176.600 -0.159 0.000 1.045 95 K CA 1.414 57.595 56.287 -0.177 0.000 0.962 95 K CB -0.149 32.273 32.500 -0.131 0.000 0.759 95 K HN 0.715 nan 8.250 nan 0.000 0.469 96 T N -1.635 112.811 114.554 -0.180 0.000 3.086 96 T HA 0.157 4.511 4.350 0.007 0.000 0.250 96 T C 0.385 174.985 174.700 -0.166 0.000 1.074 96 T CA -0.293 61.712 62.100 -0.158 0.000 0.988 96 T CB 0.271 69.041 68.868 -0.163 0.000 0.988 96 T HN -0.196 nan 8.240 nan 0.000 0.530 97 K N 0.744 121.025 120.400 -0.198 0.000 2.385 97 K HA 0.697 5.021 4.320 0.007 0.000 0.248 97 K C -1.523 175.000 176.600 -0.129 0.000 0.955 97 K CA -0.921 55.270 56.287 -0.160 0.000 0.816 97 K CB 2.632 35.008 32.500 -0.206 0.000 1.250 97 K HN 0.178 nan 8.250 nan 0.000 0.434 98 I N 0.646 121.185 120.570 -0.051 0.000 2.619 98 I HA 0.267 4.441 4.170 0.007 0.000 0.292 98 I C -1.540 174.581 176.117 0.007 0.000 1.100 98 I CA -0.894 60.395 61.300 -0.019 0.000 1.043 98 I CB 2.121 40.140 38.000 0.031 0.000 1.239 98 I HN 0.267 nan 8.210 nan 0.000 0.420 99 V N 9.029 128.943 119.914 -0.000 0.000 2.293 99 V HA 0.397 4.521 4.120 0.007 0.000 0.275 99 V C -0.766 175.326 176.094 -0.003 0.000 1.021 99 V CA -0.513 61.739 62.300 -0.081 0.000 0.815 99 V CB 0.272 32.049 31.823 -0.077 0.000 1.025 99 V HN 0.633 nan 8.190 nan 0.000 0.448 100 Y N 2.588 122.842 120.300 -0.075 0.000 2.487 100 Y HA 0.849 5.403 4.550 0.005 0.000 0.337 100 Y C -0.944 174.886 175.900 -0.117 0.000 1.076 100 Y CA -1.714 56.393 58.100 0.011 0.000 1.115 100 Y CB 1.168 39.646 38.460 0.030 0.000 1.235 100 Y HN 0.358 nan 8.280 nan 0.000 0.468 101 F N 2.980 123.086 119.950 0.259 0.000 2.394 101 F HA 0.392 4.926 4.527 0.011 0.000 0.340 101 F C 0.992 176.935 175.800 0.238 0.000 1.105 101 F CA -0.541 57.555 58.000 0.161 0.000 1.124 101 F CB 1.724 40.789 39.000 0.109 0.000 1.145 101 F HN 0.659 nan 8.300 nan 0.000 0.505 102 M N 0.528 120.274 119.600 0.244 0.000 2.412 102 M HA 0.083 4.567 4.480 0.007 0.000 0.263 102 M C 0.484 176.901 176.300 0.195 0.000 1.122 102 M CA 0.758 56.194 55.300 0.225 0.000 1.179 102 M CB 0.100 32.779 32.600 0.131 0.000 1.335 102 M HN 0.671 nan 8.290 nan 0.000 0.465 103 T N -1.296 113.377 114.554 0.198 0.000 2.865 103 T HA 0.767 5.121 4.350 0.007 0.000 0.294 103 T C -0.781 174.026 174.700 0.177 0.000 1.119 103 T CA -0.843 61.352 62.100 0.158 0.000 1.007 103 T CB 2.409 71.344 68.868 0.111 0.000 1.225 103 T HN 0.097 nan 8.240 nan 0.000 0.515 104 I N 0.911 121.550 120.570 0.114 0.000 2.644 104 I HA 0.596 4.770 4.170 0.007 0.000 0.291 104 I C -1.467 174.681 176.117 0.052 0.000 1.180 104 I CA -0.590 60.757 61.300 0.079 0.000 1.040 104 I CB 2.387 40.414 38.000 0.046 0.000 1.255 104 I HN 0.742 nan 8.210 nan 0.000 0.422 105 D N 4.365 124.786 120.400 0.035 0.000 2.626 105 D HA 0.401 5.046 4.640 0.007 0.000 0.278 105 D C -0.896 175.401 176.300 -0.004 0.000 1.211 105 D CA -0.275 53.737 54.000 0.020 0.000 0.903 105 D CB 1.562 42.380 40.800 0.030 0.000 1.408 105 D HN 0.303 nan 8.370 nan 0.000 0.454 106 K N -0.325 120.068 120.400 -0.011 0.000 3.071 106 K HA -0.090 4.234 4.320 0.007 0.000 0.262 106 K C -0.666 175.891 176.600 -0.072 0.000 0.977 106 K CA 0.312 56.582 56.287 -0.029 0.000 0.721 106 K CB -2.483 30.008 32.500 -0.015 0.000 1.293 106 K HN 0.211 nan 8.250 nan 0.000 0.475 107 V N 0.880 120.731 119.914 -0.105 0.000 2.498 107 V HA 0.255 4.380 4.120 0.007 0.000 0.279 107 V C 0.650 176.556 176.094 -0.313 0.000 1.048 107 V CA -0.109 62.051 62.300 -0.234 0.000 0.967 107 V CB 1.277 32.952 31.823 -0.246 0.000 0.988 107 V HN 0.203 nan 8.190 nan 0.000 0.473 108 K N 4.673 124.817 120.400 -0.426 0.000 2.482 108 K HA 0.578 4.902 4.320 0.007 0.000 0.251 108 K C -1.583 174.750 176.600 -0.445 0.000 0.936 108 K CA -0.386 55.704 56.287 -0.328 0.000 0.791 108 K CB 2.296 34.719 32.500 -0.129 0.000 1.213 108 K HN 0.445 nan 8.250 nan 0.000 0.428 109 F N 2.130 122.111 119.950 0.050 0.000 2.427 109 F HA 0.429 4.958 4.527 0.002 0.000 0.346 109 F C 1.321 177.153 175.800 0.054 0.000 1.120 109 F CA -0.588 57.448 58.000 0.061 0.000 1.033 109 F CB 1.548 40.592 39.000 0.072 0.000 1.126 109 F HN 0.402 nan 8.300 nan 0.000 0.462 110 R N 2.251 122.873 120.500 0.204 0.000 2.194 110 R HA 0.427 4.771 4.340 0.007 0.000 0.194 110 R C -0.261 176.115 176.300 0.127 0.000 0.985 110 R CA 0.328 56.507 56.100 0.130 0.000 1.104 110 R CB 0.707 31.053 30.300 0.076 0.000 1.092 110 R HN 0.451 nan 8.270 nan 0.000 0.555 111 I N 3.029 123.683 120.570 0.141 0.000 2.533 111 I HA 0.322 4.496 4.170 0.007 0.000 0.290 111 I C -2.419 173.782 176.117 0.141 0.000 1.056 111 I CA -2.651 58.719 61.300 0.116 0.000 1.057 111 I CB 2.430 40.480 38.000 0.083 0.000 1.240 111 I HN -0.138 nan 8.210 nan 0.000 0.423 112 P HA 0.152 nan 4.420 nan 0.000 0.276 112 P C -0.651 176.737 177.300 0.146 0.000 1.230 112 P CA -0.137 63.049 63.100 0.144 0.000 0.776 112 P CB 1.382 33.161 31.700 0.131 0.000 0.888 113 V N 3.960 123.987 119.914 0.190 0.000 2.439 113 V HA 0.456 4.580 4.120 0.007 0.000 0.282 113 V C 0.969 177.193 176.094 0.216 0.000 1.039 113 V CA 0.085 62.493 62.300 0.180 0.000 0.913 113 V CB 1.228 33.174 31.823 0.206 0.000 0.983 113 V HN 0.875 nan 8.190 nan 0.000 0.460 114 T N 3.188 117.821 114.554 0.131 0.000 2.865 114 T HA 0.613 4.967 4.350 0.007 0.000 0.294 114 T C -3.134 171.583 174.700 0.028 0.000 1.119 114 T CA -2.574 59.579 62.100 0.089 0.000 1.007 114 T CB 2.086 70.978 68.868 0.040 0.000 1.225 114 T HN 0.321 nan 8.240 nan 0.000 0.515 115 P HA 0.305 nan 4.420 nan 0.000 0.261 115 P C 1.053 178.353 177.300 0.000 0.000 1.183 115 P CA 1.650 64.728 63.100 -0.036 0.000 0.761 115 P CB 0.139 31.787 31.700 -0.086 0.000 0.785 116 G N 2.077 110.889 108.800 0.019 0.000 2.253 116 G HA2 -0.155 3.809 3.960 0.007 0.000 0.209 116 G HA3 -0.155 3.809 3.960 0.007 0.000 0.209 116 G C -0.131 174.765 174.900 -0.007 0.000 0.997 116 G CA -0.442 44.662 45.100 0.007 0.000 0.640 116 G HN 0.483 nan 8.290 nan 0.000 0.496 117 D N 0.398 120.791 120.400 -0.011 0.000 2.302 117 D HA 0.489 5.133 4.640 0.007 0.000 0.248 117 D C 0.616 176.882 176.300 -0.057 0.000 1.094 117 D CA -0.176 53.805 54.000 -0.032 0.000 0.897 117 D CB 1.147 41.932 40.800 -0.025 0.000 1.200 117 D HN 0.424 nan 8.370 nan 0.000 0.429 118 R N 2.610 123.061 120.500 -0.081 0.000 2.233 118 R HA 0.256 4.600 4.340 0.007 0.000 0.334 118 R C -0.923 175.297 176.300 -0.133 0.000 1.037 118 R CA -0.765 55.271 56.100 -0.107 0.000 0.920 118 R CB 0.079 30.259 30.300 -0.201 0.000 1.137 118 R HN 0.184 nan 8.270 nan 0.000 0.492 119 L N 4.130 125.252 121.223 -0.167 0.000 2.363 119 L HA 0.212 4.556 4.340 0.007 0.000 0.286 119 L C -0.277 176.329 176.870 -0.440 0.000 1.106 119 L CA 0.503 55.173 54.840 -0.284 0.000 0.859 119 L CB 0.667 42.506 42.059 -0.368 0.000 1.223 119 L HN 0.633 nan 8.230 nan 0.000 0.446 120 E N 3.964 124.004 120.200 -0.267 0.000 2.227 120 E HA 0.217 4.571 4.350 0.007 0.000 0.282 120 E C -1.412 175.118 176.600 -0.118 0.000 1.015 120 E CA -0.492 55.809 56.400 -0.164 0.000 0.823 120 E CB 0.617 30.355 29.700 0.063 0.000 1.081 120 E HN 0.550 nan 8.360 nan 0.000 0.396 121 Y N 2.761 123.123 120.300 0.103 0.000 2.328 121 Y HA 0.269 4.825 4.550 0.010 0.000 0.337 121 Y C 0.007 175.905 175.900 -0.004 0.000 1.008 121 Y CA -0.813 57.346 58.100 0.097 0.000 1.129 121 Y CB 1.208 39.684 38.460 0.026 0.000 1.185 121 Y HN 0.433 nan 8.280 nan 0.000 0.476 122 H N 5.180 124.359 119.070 0.183 0.000 2.786 122 H HA 0.317 4.875 4.556 0.003 0.000 0.284 122 H C -1.102 174.292 175.328 0.110 0.000 1.104 122 H CA -0.584 55.535 56.048 0.119 0.000 1.339 122 H CB 1.062 30.872 29.762 0.079 0.000 1.427 122 H HN 0.381 nan 8.280 nan 0.000 0.497 123 L N 3.277 124.601 121.223 0.168 0.000 2.346 123 L HA 0.348 4.692 4.340 0.007 0.000 0.274 123 L C 0.429 177.379 176.870 0.133 0.000 1.007 123 L CA -0.574 54.351 54.840 0.142 0.000 0.818 123 L CB 2.088 44.221 42.059 0.123 0.000 1.284 123 L HN 0.725 nan 8.230 nan 0.000 0.424 124 E N 1.318 121.597 120.200 0.132 0.000 2.336 124 E HA 0.573 4.927 4.350 0.007 0.000 0.267 124 E C -1.359 175.328 176.600 0.145 0.000 0.906 124 E CA -0.907 55.570 56.400 0.128 0.000 0.781 124 E CB 2.292 32.056 29.700 0.106 0.000 1.261 124 E HN 0.159 nan 8.360 nan 0.000 0.436 125 V N 3.740 123.751 119.914 0.161 0.000 2.405 125 V HA 0.016 4.140 4.120 0.007 0.000 0.264 125 V C 1.234 177.397 176.094 0.115 0.000 1.048 125 V CA -0.032 62.381 62.300 0.189 0.000 0.966 125 V CB 0.163 32.135 31.823 0.248 0.000 1.015 125 V HN 0.730 nan 8.190 nan 0.000 0.477 126 L N 4.271 125.551 121.223 0.095 0.000 2.109 126 L HA 0.088 4.433 4.340 0.007 0.000 0.207 126 L C 1.011 177.878 176.870 -0.005 0.000 1.086 126 L CA 1.169 56.036 54.840 0.045 0.000 0.760 126 L CB -0.217 41.870 42.059 0.046 0.000 0.910 126 L HN 0.818 nan 8.230 nan 0.000 0.437 127 K N -0.677 119.709 120.400 -0.024 0.000 2.703 127 K HA 0.376 4.700 4.320 0.007 0.000 0.285 127 K C -1.508 174.958 176.600 -0.224 0.000 1.014 127 K CA -0.910 55.284 56.287 -0.155 0.000 0.858 127 K CB 1.334 33.739 32.500 -0.157 0.000 1.467 127 K HN 0.093 nan 8.250 nan 0.000 0.383 128 H N -0.423 118.364 119.070 -0.471 0.000 3.046 128 H HA 0.625 5.185 4.556 0.007 0.000 0.363 128 H C -1.871 173.113 175.328 -0.574 0.000 1.203 128 H CA -0.931 54.639 56.048 -0.796 0.000 1.169 128 H CB 2.337 30.952 29.762 -1.912 0.000 1.851 128 H HN 0.762 nan 8.280 nan 0.000 0.546 129 K N 2.983 123.161 120.400 -0.371 0.000 2.652 129 K HA 0.451 4.775 4.320 0.007 0.000 0.249 129 K C 0.417 176.964 176.600 -0.088 0.000 0.986 129 K CA 0.251 56.407 56.287 -0.219 0.000 0.867 129 K CB 1.196 33.592 32.500 -0.173 0.000 1.201 129 K HN 1.188 nan 8.250 nan 0.000 0.450 130 G N 3.501 112.288 108.800 -0.022 0.000 2.591 130 G HA2 -0.313 3.651 3.960 0.007 0.000 0.298 130 G HA3 -0.313 3.651 3.960 0.007 0.000 0.298 130 G C 0.445 175.446 174.900 0.168 0.000 1.195 130 G CA 0.352 45.484 45.100 0.053 0.000 0.989 130 G HN 0.523 nan 8.290 nan 0.000 0.551 131 M N 0.804 120.503 119.600 0.164 0.000 2.494 131 M HA 0.399 4.883 4.480 0.007 0.000 0.232 131 M C 0.917 177.380 176.300 0.273 0.000 1.137 131 M CA 0.401 55.843 55.300 0.237 0.000 1.012 131 M CB -0.558 32.123 32.600 0.135 0.000 1.567 131 M HN 0.326 nan 8.290 nan 0.000 0.486 132 I N 0.052 120.746 120.570 0.206 0.000 2.312 132 I HA 0.192 4.366 4.170 0.007 0.000 0.290 132 I C -1.208 175.000 176.117 0.152 0.000 1.008 132 I CA -0.402 60.982 61.300 0.140 0.000 1.226 132 I CB 0.845 38.860 38.000 0.025 0.000 1.371 132 I HN 0.119 nan 8.210 nan 0.000 0.468 133 W N 4.935 126.202 121.300 -0.055 0.000 2.702 133 W HA 0.504 5.169 4.660 0.008 0.000 0.331 133 W C -0.546 175.972 176.519 -0.002 0.000 1.049 133 W CA -0.515 56.828 57.345 -0.003 0.000 1.230 133 W CB 1.338 30.778 29.460 -0.033 0.000 1.408 133 W HN 0.314 nan 8.180 nan 0.000 0.492 134 Q N 2.634 122.550 119.800 0.193 0.000 2.341 134 Q HA 0.547 4.891 4.340 0.007 0.000 0.268 134 Q C -0.376 175.733 176.000 0.183 0.000 1.013 134 Q CA -0.860 55.036 55.803 0.154 0.000 0.798 134 Q CB 2.188 30.971 28.738 0.075 0.000 1.253 134 Q HN 0.415 nan 8.270 nan 0.000 0.457 135 V N -0.932 119.109 119.914 0.213 0.000 2.919 135 V HA 1.054 5.178 4.120 0.007 0.000 0.316 135 V C -0.044 176.139 176.094 0.148 0.000 1.077 135 V CA -0.588 61.829 62.300 0.196 0.000 0.977 135 V CB 1.818 33.779 31.823 0.230 0.000 1.039 135 V HN 0.732 nan 8.190 nan 0.000 0.441 136 G N -0.510 108.363 108.800 0.122 0.000 2.677 136 G HA2 0.913 4.877 3.960 0.007 0.000 0.291 136 G HA3 0.913 4.877 3.960 0.007 0.000 0.291 136 G C -0.430 174.525 174.900 0.093 0.000 1.435 136 G CA 0.058 45.213 45.100 0.091 0.000 0.826 136 G HN 1.838 nan 8.290 nan 0.000 0.491 137 G N -1.176 107.672 108.800 0.079 0.000 2.455 137 G HA2 0.732 4.696 3.960 0.007 0.000 0.223 137 G HA3 0.732 4.696 3.960 0.007 0.000 0.223 137 G C -0.386 174.563 174.900 0.082 0.000 1.226 137 G CA 1.135 46.293 45.100 0.096 0.000 0.948 137 G HN 1.921 nan 8.290 nan 0.000 0.478 138 T N -2.397 112.227 114.554 0.117 0.000 2.812 138 T HA 0.878 5.232 4.350 0.007 0.000 0.294 138 T C -0.497 174.304 174.700 0.168 0.000 1.159 138 T CA 0.181 62.335 62.100 0.090 0.000 1.008 138 T CB 1.671 70.547 68.868 0.014 0.000 1.289 138 T HN 2.185 nan 8.240 nan 0.000 0.514 139 A N 0.849 123.752 122.820 0.139 0.000 2.331 139 A HA 0.755 5.079 4.320 0.007 0.000 0.320 139 A C -0.542 177.084 177.584 0.070 0.000 1.138 139 A CA -0.744 51.394 52.037 0.168 0.000 0.790 139 A CB 1.062 20.186 19.000 0.208 0.000 1.206 139 A HN 0.780 nan 8.150 nan 0.000 0.470 140 Q N 0.551 120.376 119.800 0.042 0.000 2.394 140 Q HA 0.671 5.015 4.340 0.007 0.000 0.273 140 Q C -1.477 174.508 176.000 -0.026 0.000 1.089 140 Q CA -0.854 54.938 55.803 -0.018 0.000 0.812 140 Q CB 3.016 31.687 28.738 -0.111 0.000 1.353 140 Q HN 0.489 nan 8.270 nan 0.000 0.438 141 V N 2.262 122.159 119.914 -0.028 0.000 2.525 141 V HA 0.181 4.306 4.120 0.007 0.000 0.299 141 V C -0.779 175.294 176.094 -0.034 0.000 1.034 141 V CA -0.668 61.611 62.300 -0.036 0.000 0.863 141 V CB 1.764 33.575 31.823 -0.020 0.000 0.999 141 V HN 0.897 nan 8.190 nan 0.000 0.423 142 D N 4.180 124.553 120.400 -0.046 0.000 2.708 142 D HA -0.207 4.437 4.640 0.007 0.000 0.236 142 D C 1.330 177.609 176.300 -0.035 0.000 1.146 142 D CA 1.659 55.635 54.000 -0.040 0.000 0.662 142 D CB -0.997 39.784 40.800 -0.031 0.000 1.059 142 D HN 1.479 nan 8.370 nan 0.000 0.428 143 G N -0.772 108.004 108.800 -0.041 0.000 2.205 143 G HA2 -0.374 3.590 3.960 0.007 0.000 0.261 143 G HA3 -0.374 3.590 3.960 0.007 0.000 0.261 143 G C 0.323 175.189 174.900 -0.056 0.000 0.980 143 G CA 0.911 45.981 45.100 -0.050 0.000 0.632 143 G HN 0.507 nan 8.290 nan 0.000 0.533 144 K N 0.009 120.384 120.400 -0.042 0.000 2.123 144 K HA 0.642 4.966 4.320 0.007 0.000 0.259 144 K C 0.120 176.699 176.600 -0.034 0.000 0.960 144 K CA -0.889 55.379 56.287 -0.032 0.000 0.872 144 K CB 2.631 35.124 32.500 -0.011 0.000 1.079 144 K HN 0.001 nan 8.250 nan 0.000 0.440 145 V N 3.485 123.382 119.914 -0.028 0.000 2.427 145 V HA -0.025 4.099 4.120 0.007 0.000 0.268 145 V C 1.072 177.178 176.094 0.020 0.000 1.046 145 V CA -0.020 62.269 62.300 -0.018 0.000 0.970 145 V CB 0.836 32.645 31.823 -0.022 0.000 1.001 145 V HN 0.767 nan 8.190 nan 0.000 0.476 146 V N 2.411 122.352 119.914 0.045 0.000 3.565 146 V HA 0.736 4.860 4.120 0.007 0.000 0.260 146 V C 0.631 176.805 176.094 0.134 0.000 1.231 146 V CA 0.823 63.179 62.300 0.093 0.000 1.100 146 V CB 0.028 31.916 31.823 0.108 0.000 0.807 146 V HN 0.907 nan 8.190 nan 0.000 0.454 147 A N 0.627 123.502 122.820 0.091 0.000 2.601 147 A HA 0.787 5.111 4.320 0.007 0.000 0.291 147 A C -1.159 176.418 177.584 -0.011 0.000 1.075 147 A CA -0.302 51.758 52.037 0.039 0.000 0.671 147 A CB 1.377 20.454 19.000 0.128 0.000 1.277 147 A HN 0.653 nan 8.150 nan 0.000 0.417 148 E N -0.184 119.958 120.200 -0.097 0.000 2.390 148 E HA 0.812 5.166 4.350 0.007 0.000 0.277 148 E C -0.700 175.837 176.600 -0.105 0.000 0.939 148 E CA -0.723 55.641 56.400 -0.061 0.000 0.769 148 E CB 2.136 31.809 29.700 -0.045 0.000 1.251 148 E HN 2.069 nan 8.360 nan 0.000 0.450 149 A N 1.490 124.281 122.820 -0.048 0.000 2.567 149 A HA 0.538 4.862 4.320 0.007 0.000 0.291 149 A C -1.704 175.879 177.584 -0.001 0.000 1.048 149 A CA -0.861 51.145 52.037 -0.051 0.000 0.661 149 A CB 1.720 20.676 19.000 -0.074 0.000 1.288 149 A HN 0.619 nan 8.150 nan 0.000 0.424 150 E N -0.140 120.066 120.200 0.011 0.000 2.248 150 E HA 0.636 4.990 4.350 0.007 0.000 0.267 150 E C -1.722 174.923 176.600 0.076 0.000 0.877 150 E CA -0.586 55.843 56.400 0.049 0.000 0.759 150 E CB 2.107 31.834 29.700 0.044 0.000 1.182 150 E HN 0.458 nan 8.360 nan 0.000 0.418 151 L N 1.994 123.299 121.223 0.136 0.000 2.388 151 L HA 0.530 4.874 4.340 0.007 0.000 0.264 151 L C -0.620 176.434 176.870 0.308 0.000 0.998 151 L CA -0.714 54.270 54.840 0.240 0.000 0.817 151 L CB 1.674 43.877 42.059 0.239 0.000 1.338 151 L HN 0.296 nan 8.230 nan 0.000 0.414 152 K N 1.285 121.872 120.400 0.312 0.000 2.376 152 K HA 0.917 5.241 4.320 0.007 0.000 0.257 152 K C -1.336 175.266 176.600 0.003 0.000 0.939 152 K CA -0.393 55.990 56.287 0.161 0.000 0.809 152 K CB 1.791 34.353 32.500 0.102 0.000 1.121 152 K HN 0.817 nan 8.250 nan 0.000 0.425 153 A N 4.263 126.946 122.820 -0.229 0.000 2.386 153 A HA 0.730 5.054 4.320 0.007 0.000 0.308 153 A C -1.271 176.091 177.584 -0.370 0.000 1.128 153 A CA -0.921 50.721 52.037 -0.658 0.000 0.789 153 A CB 1.611 19.884 19.000 -1.212 0.000 1.325 153 A HN 0.756 nan 8.150 nan 0.000 0.437 154 M N 2.061 121.336 119.600 -0.541 0.000 2.263 154 M HA 0.469 4.953 4.480 0.007 0.000 0.295 154 M C -1.810 174.245 176.300 -0.408 0.000 1.028 154 M CA -0.455 54.603 55.300 -0.404 0.000 0.921 154 M CB 1.112 33.431 32.600 -0.469 0.000 1.601 154 M HN 0.643 nan 8.290 nan 0.000 0.440 155 I N 4.067 124.543 120.570 -0.157 0.000 2.325 155 I HA 0.530 4.704 4.170 0.007 0.000 0.291 155 I C 0.092 176.218 176.117 0.016 0.000 1.019 155 I CA -0.318 60.955 61.300 -0.046 0.000 1.302 155 I CB 1.143 39.195 38.000 0.086 0.000 1.401 155 I HN 0.744 nan 8.210 nan 0.000 0.485 156 A N 5.956 128.788 122.820 0.020 0.000 2.485 156 A HA 0.616 4.940 4.320 0.007 0.000 0.292 156 A C -0.632 176.978 177.584 0.044 0.000 1.147 156 A CA -0.736 51.338 52.037 0.061 0.000 0.750 156 A CB 1.293 20.362 19.000 0.115 0.000 1.331 156 A HN 0.566 nan 8.150 nan 0.000 0.419 157 E N 0.876 121.098 120.200 0.037 0.000 2.344 157 E HA 0.169 4.523 4.350 0.007 0.000 0.270 157 E C -0.096 176.502 176.600 -0.003 0.000 1.021 157 E CA -0.033 56.367 56.400 -0.001 0.000 0.887 157 E CB 0.851 30.552 29.700 0.003 0.000 0.997 157 E HN 0.502 nan 8.360 nan 0.000 0.429 158 R N 1.910 122.388 120.500 -0.036 0.000 2.694 158 R HA 0.030 4.374 4.340 0.007 0.000 0.268 158 R C -0.165 176.118 176.300 -0.028 0.000 1.061 158 R CA 0.384 56.462 56.100 -0.036 0.000 1.133 158 R CB 0.335 30.595 30.300 -0.067 0.000 1.020 158 R HN 0.459 nan 8.270 nan 0.000 0.475 159 E N 0.000 120.185 120.200 -0.025 0.000 2.725 159 E HA 0.000 4.354 4.350 0.007 0.000 0.291 159 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 159 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440