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 3dp3_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 0.000 174.555 174.600 -0.075 0.000 1.055 10 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 10 S CB 0.000 63.210 63.200 0.017 0.000 0.593 11 Q N 0.782 120.412 119.800 -0.284 0.000 2.331 11 Q HA 0.514 4.842 4.340 -0.019 0.000 0.257 11 Q C -1.701 173.930 176.000 -0.615 0.000 0.957 11 Q CA 0.298 55.886 55.803 -0.359 0.000 0.923 11 Q CB 0.686 29.252 28.738 -0.285 0.000 1.212 11 Q HN 0.278 nan 8.270 nan 0.000 0.443 12 F N 2.419 122.122 119.950 -0.413 0.000 2.520 12 F HA 0.460 4.973 4.527 -0.024 0.000 0.322 12 F C -0.282 175.333 175.800 -0.308 0.000 1.103 12 F CA -0.622 57.220 58.000 -0.262 0.000 0.926 12 F CB 1.047 39.949 39.000 -0.164 0.000 1.154 12 F HN 0.399 nan 8.300 nan 0.000 0.453 13 F N 2.013 122.228 119.950 0.441 0.000 2.461 13 F HA 0.369 4.882 4.527 -0.023 0.000 0.337 13 F C 1.421 177.281 175.800 0.099 0.000 1.079 13 F CA -0.738 57.369 58.000 0.178 0.000 1.032 13 F CB 0.231 39.298 39.000 0.112 0.000 1.327 13 F HN 0.350 nan 8.300 nan 0.000 0.491 14 I N 1.312 122.003 120.570 0.201 0.000 2.194 14 I HA -0.286 3.872 4.170 -0.019 0.000 0.246 14 I C 2.401 178.573 176.117 0.091 0.000 1.093 14 I CA 1.798 63.155 61.300 0.095 0.000 1.355 14 I CB -0.757 37.281 38.000 0.062 0.000 1.046 14 I HN 0.712 nan 8.210 nan 0.000 0.413 15 E N -0.779 119.441 120.200 0.034 0.000 2.058 15 E HA -0.299 4.039 4.350 -0.019 0.000 0.194 15 E C 2.019 178.639 176.600 0.033 0.000 0.997 15 E CA 1.781 58.155 56.400 -0.043 0.000 0.801 15 E CB -0.968 28.617 29.700 -0.192 0.000 0.746 15 E HN 0.606 nan 8.360 nan 0.000 0.450 16 H N 0.990 120.227 119.070 0.278 0.000 2.357 16 H HA 0.001 4.544 4.556 -0.022 0.000 0.301 16 H C 2.432 178.061 175.328 0.501 0.000 1.082 16 H CA 1.364 57.665 56.048 0.421 0.000 1.342 16 H CB -0.212 29.747 29.762 0.329 0.000 1.389 16 H HN 0.243 nan 8.280 nan 0.000 0.511 17 I N 0.827 121.642 120.570 0.408 0.000 2.226 17 I HA -0.258 3.900 4.170 -0.019 0.000 0.245 17 I C 2.408 178.671 176.117 0.244 0.000 1.100 17 I CA 0.935 62.408 61.300 0.288 0.000 1.374 17 I CB -0.319 37.711 38.000 0.049 0.000 1.057 17 I HN 0.094 nan 8.210 nan 0.000 0.413 18 L N 0.056 121.386 121.223 0.178 0.000 2.261 18 L HA -0.233 4.095 4.340 -0.019 0.000 0.216 18 L C 2.404 179.341 176.870 0.113 0.000 1.114 18 L CA 1.268 56.182 54.840 0.123 0.000 0.777 18 L CB -0.428 41.685 42.059 0.090 0.000 0.910 18 L HN 0.361 nan 8.230 nan 0.000 0.440 19 Q N -1.004 118.901 119.800 0.173 0.000 2.354 19 Q HA -0.027 4.302 4.340 -0.019 0.000 0.203 19 Q C 1.844 177.821 176.000 -0.038 0.000 0.933 19 Q CA 0.585 56.441 55.803 0.089 0.000 0.901 19 Q CB 0.481 29.320 28.738 0.168 0.000 1.007 19 Q HN 0.434 nan 8.270 nan 0.000 0.495 20 I N -0.073 120.512 120.570 0.024 0.000 2.729 20 I HA 0.044 4.203 4.170 -0.019 0.000 0.256 20 I C 0.919 176.902 176.117 -0.223 0.000 1.115 20 I CA 0.639 61.808 61.300 -0.219 0.000 1.446 20 I CB -0.362 37.520 38.000 -0.196 0.000 1.176 20 I HN 0.089 nan 8.210 nan 0.000 0.446 21 L N 3.301 124.528 121.223 0.007 0.000 2.350 21 L HA 0.184 4.512 4.340 -0.019 0.000 0.275 21 L C -1.149 175.782 176.870 0.102 0.000 1.099 21 L CA -1.120 53.766 54.840 0.077 0.000 0.808 21 L CB 0.683 42.820 42.059 0.130 0.000 1.149 21 L HN -0.020 nan 8.230 nan 0.000 0.442 22 P HA -0.037 nan 4.420 nan 0.000 0.235 22 P C 0.056 177.368 177.300 0.019 0.000 1.177 22 P CA 0.393 63.501 63.100 0.012 0.000 0.785 22 P CB 0.138 31.791 31.700 -0.078 0.000 0.885 23 H N 0.782 119.848 119.070 -0.006 0.000 2.972 23 H HA 0.258 4.804 4.556 -0.017 0.000 0.343 23 H C 1.124 176.459 175.328 0.013 0.000 1.054 23 H CA 0.698 56.746 56.048 0.001 0.000 1.412 23 H CB 0.249 30.011 29.762 0.000 0.000 1.385 23 H HN -0.044 nan 8.280 nan 0.000 0.600 24 R N 0.922 121.491 120.500 0.115 0.000 2.885 24 R HA 0.209 4.538 4.340 -0.019 0.000 0.260 24 R C -0.869 175.504 176.300 0.121 0.000 1.107 24 R CA -1.285 54.881 56.100 0.110 0.000 0.978 24 R CB 0.814 31.163 30.300 0.081 0.000 1.227 24 R HN 0.666 nan 8.270 nan 0.000 0.473 25 Y N 3.624 123.937 120.300 0.021 0.000 2.712 25 Y HA 0.074 4.604 4.550 -0.034 0.000 0.333 25 Y C -1.207 174.692 175.900 -0.001 0.000 1.225 25 Y CA -0.342 57.764 58.100 0.011 0.000 1.499 25 Y CB 0.607 39.070 38.460 0.005 0.000 1.288 25 Y HN 0.268 nan 8.280 nan 0.000 0.575 26 P HA 0.194 nan 4.420 nan 0.000 0.239 26 P C -0.611 176.458 177.300 -0.385 0.000 1.880 26 P CA 0.027 62.534 63.100 -0.988 0.000 1.088 26 P CB 0.412 31.232 31.700 -1.466 0.000 1.721 27 M N 0.039 119.544 119.600 -0.159 0.000 2.414 27 M HA 0.198 4.667 4.480 -0.019 0.000 0.357 27 M C -0.095 176.238 176.300 0.055 0.000 1.059 27 M CA -0.468 54.804 55.300 -0.047 0.000 0.959 27 M CB 0.581 33.173 32.600 -0.014 0.000 1.522 27 M HN 0.037 nan 8.290 nan 0.000 0.551 28 L N 2.160 123.411 121.223 0.048 0.000 2.270 28 L HA 0.378 4.707 4.340 -0.019 0.000 0.286 28 L C -0.107 176.772 176.870 0.014 0.000 1.059 28 L CA 0.350 55.218 54.840 0.048 0.000 0.839 28 L CB 0.121 42.229 42.059 0.082 0.000 1.221 28 L HN 0.227 nan 8.230 nan 0.000 0.431 29 L N 5.993 127.206 121.223 -0.016 0.000 2.984 29 L HA 0.379 4.708 4.340 -0.019 0.000 0.246 29 L C -0.557 176.358 176.870 0.074 0.000 1.268 29 L CA -0.276 54.594 54.840 0.051 0.000 1.054 29 L CB 0.129 42.252 42.059 0.106 0.000 1.393 29 L HN 0.321 nan 8.230 nan 0.000 0.532 30 V N -0.865 119.047 119.914 -0.003 0.000 2.482 30 V HA 0.252 4.361 4.120 -0.019 0.000 0.295 30 V C -0.063 175.970 176.094 -0.102 0.000 1.026 30 V CA -0.468 61.824 62.300 -0.014 0.000 0.856 30 V CB 2.174 33.928 31.823 -0.115 0.000 1.001 30 V HN 0.109 nan 8.190 nan 0.000 0.424 31 D N 2.742 123.029 120.400 -0.188 0.000 2.262 31 D HA 0.140 4.768 4.640 -0.019 0.000 0.212 31 D C 0.862 176.961 176.300 -0.335 0.000 0.964 31 D CA 0.691 54.548 54.000 -0.238 0.000 0.875 31 D CB 0.873 41.516 40.800 -0.261 0.000 0.996 31 D HN 0.452 nan 8.370 nan 0.000 0.497 32 R N -0.099 120.066 120.500 -0.559 0.000 2.643 32 R HA 0.468 4.796 4.340 -0.019 0.000 0.269 32 R C -1.729 174.311 176.300 -0.433 0.000 1.037 32 R CA -0.514 55.270 56.100 -0.526 0.000 0.894 32 R CB 1.613 31.529 30.300 -0.640 0.000 1.238 32 R HN -0.182 nan 8.270 nan 0.000 0.459 33 I N 3.163 123.544 120.570 -0.315 0.000 2.355 33 I HA 0.200 4.359 4.170 -0.019 0.000 0.288 33 I C 1.222 177.272 176.117 -0.113 0.000 0.999 33 I CA -0.438 60.747 61.300 -0.190 0.000 1.163 33 I CB 2.137 40.009 38.000 -0.213 0.000 1.316 33 I HN 0.840 nan 8.210 nan 0.000 0.454 34 T N 0.995 115.525 114.554 -0.040 0.000 3.044 34 T HA 0.252 4.590 4.350 -0.019 0.000 0.255 34 T C 0.552 175.251 174.700 -0.002 0.000 1.073 34 T CA 0.273 62.359 62.100 -0.023 0.000 1.125 34 T CB 0.195 69.077 68.868 0.024 0.000 0.908 34 T HN 0.533 nan 8.240 nan 0.000 0.480 35 E N 0.429 120.643 120.200 0.023 0.000 2.331 35 E HA 0.611 4.949 4.350 -0.019 0.000 0.275 35 E C -2.057 174.599 176.600 0.094 0.000 0.895 35 E CA -0.932 55.498 56.400 0.051 0.000 0.753 35 E CB 2.537 32.260 29.700 0.038 0.000 1.216 35 E HN 0.001 nan 8.360 nan 0.000 0.434 36 L N 2.506 123.807 121.223 0.130 0.000 2.528 36 L HA 0.330 4.658 4.340 -0.019 0.000 0.267 36 L C -1.669 175.280 176.870 0.131 0.000 0.961 36 L CA -0.202 54.737 54.840 0.164 0.000 0.866 36 L CB 1.683 43.917 42.059 0.293 0.000 1.248 36 L HN 0.703 nan 8.230 nan 0.000 0.404 37 Q N 3.525 123.389 119.800 0.107 0.000 2.363 37 Q HA 0.625 4.953 4.340 -0.019 0.000 0.265 37 Q C 0.031 176.080 176.000 0.081 0.000 1.032 37 Q CA -0.641 55.214 55.803 0.086 0.000 0.746 37 Q CB 2.115 30.898 28.738 0.076 0.000 1.237 37 Q HN 0.797 nan 8.270 nan 0.000 0.475 38 A N 2.758 125.618 122.820 0.067 0.000 2.584 38 A HA -0.062 4.247 4.320 -0.019 0.000 0.239 38 A C 0.529 178.150 177.584 0.062 0.000 1.043 38 A CA 0.507 52.570 52.037 0.043 0.000 0.756 38 A CB -0.147 18.864 19.000 0.019 0.000 0.963 38 A HN 1.008 nan 8.150 nan 0.000 0.511 39 N N -0.406 118.350 118.700 0.093 0.000 2.815 39 N HA -0.187 4.541 4.740 -0.019 0.000 0.247 39 N C 0.882 176.472 175.510 0.132 0.000 1.030 39 N CA 2.057 55.194 53.050 0.144 0.000 0.881 39 N CB -0.415 38.108 38.487 0.060 0.000 1.134 39 N HN 0.779 nan 8.380 nan 0.000 0.582 40 Q N -0.978 118.893 119.800 0.119 0.000 2.546 40 Q HA 0.258 4.587 4.340 -0.019 0.000 0.203 40 Q C 0.375 176.444 176.000 0.114 0.000 0.740 40 Q CA 0.924 56.791 55.803 0.107 0.000 0.879 40 Q CB 0.758 29.545 28.738 0.081 0.000 1.265 40 Q HN 0.603 nan 8.270 nan 0.000 0.585 41 K N -0.691 119.774 120.400 0.107 0.000 2.578 41 K HA 0.641 4.949 4.320 -0.019 0.000 0.287 41 K C -1.444 175.218 176.600 0.103 0.000 1.010 41 K CA -0.683 55.670 56.287 0.110 0.000 0.889 41 K CB 1.707 34.270 32.500 0.106 0.000 1.514 41 K HN 0.084 nan 8.250 nan 0.000 0.424 42 I N 1.159 121.786 120.570 0.096 0.000 2.827 42 I HA 0.477 4.635 4.170 -0.019 0.000 0.298 42 I C -1.831 174.299 176.117 0.021 0.000 1.235 42 I CA -1.063 60.281 61.300 0.073 0.000 1.021 42 I CB 2.423 40.475 38.000 0.086 0.000 1.259 42 I HN 0.498 nan 8.210 nan 0.000 0.427 43 V N 6.478 126.376 119.914 -0.027 0.000 2.525 43 V HA 0.913 5.022 4.120 -0.019 0.000 0.299 43 V C -0.238 175.811 176.094 -0.075 0.000 1.034 43 V CA -0.206 62.001 62.300 -0.155 0.000 0.863 43 V CB 1.213 32.920 31.823 -0.192 0.000 0.999 43 V HN 0.880 nan 8.190 nan 0.000 0.423 44 A N 4.564 127.362 122.820 -0.036 0.000 2.583 44 A HA 1.069 5.377 4.320 -0.019 0.000 0.289 44 A C -1.602 176.051 177.584 0.117 0.000 1.151 44 A CA -0.601 51.454 52.037 0.030 0.000 0.695 44 A CB 2.246 21.239 19.000 -0.011 0.000 1.290 44 A HN 1.499 nan 8.150 nan 0.000 0.419 45 Y N -1.224 119.025 120.300 -0.085 0.000 2.670 45 Y HA 0.818 5.324 4.550 -0.074 0.000 0.334 45 Y C -0.992 174.822 175.900 -0.143 0.000 1.185 45 Y CA -1.038 56.920 58.100 -0.236 0.000 1.053 45 Y CB 1.428 39.754 38.460 -0.223 0.000 1.298 45 Y HN 0.747 nan 8.280 nan 0.000 0.459 46 K N 2.278 122.615 120.400 -0.106 0.000 2.482 46 K HA 0.412 4.721 4.320 -0.019 0.000 0.251 46 K C -1.654 174.935 176.600 -0.019 0.000 0.936 46 K CA -0.750 55.483 56.287 -0.090 0.000 0.791 46 K CB 1.392 33.872 32.500 -0.034 0.000 1.213 46 K HN 0.876 nan 8.250 nan 0.000 0.428 47 N N 3.623 122.343 118.700 0.033 0.000 2.529 47 N HA 0.240 4.968 4.740 -0.019 0.000 0.278 47 N C -0.449 175.032 175.510 -0.048 0.000 1.146 47 N CA -0.137 52.940 53.050 0.044 0.000 0.980 47 N CB 0.643 39.188 38.487 0.097 0.000 1.124 47 N HN 0.447 nan 8.380 nan 0.000 0.458 48 I N 0.982 121.512 120.570 -0.067 0.000 2.354 48 I HA 0.297 4.455 4.170 -0.019 0.000 0.292 48 I C 0.810 176.969 176.117 0.071 0.000 0.989 48 I CA -0.330 60.939 61.300 -0.052 0.000 1.188 48 I CB 0.875 38.801 38.000 -0.124 0.000 1.342 48 I HN 0.293 nan 8.210 nan 0.000 0.457 49 T N 4.297 118.959 114.554 0.179 0.000 2.903 49 T HA 0.363 4.701 4.350 -0.019 0.000 0.299 49 T C 0.543 175.405 174.700 0.269 0.000 1.093 49 T CA -0.401 61.806 62.100 0.178 0.000 1.002 49 T CB 1.046 70.004 68.868 0.151 0.000 1.127 49 T HN 0.357 nan 8.240 nan 0.000 0.488 50 F N 3.285 123.257 119.950 0.036 0.000 2.269 50 F HA 0.130 4.641 4.527 -0.027 0.000 0.301 50 F C 1.813 177.749 175.800 0.226 0.000 1.082 50 F CA 1.361 59.367 58.000 0.010 0.000 1.360 50 F CB -0.051 38.915 39.000 -0.057 0.000 1.041 50 F HN 0.691 nan 8.300 nan 0.000 0.512 51 N N 1.120 119.952 118.700 0.219 0.000 2.581 51 N HA -0.063 4.665 4.740 -0.019 0.000 0.230 51 N C -0.815 174.765 175.510 0.117 0.000 1.310 51 N CA 0.057 53.195 53.050 0.147 0.000 0.886 51 N CB -0.298 38.285 38.487 0.160 0.000 1.205 51 N HN 0.466 nan 8.380 nan 0.000 0.488 52 E N -0.259 120.013 120.200 0.120 0.000 2.187 52 E HA 0.023 4.362 4.350 -0.019 0.000 0.268 52 E C -0.116 176.450 176.600 -0.057 0.000 0.896 52 E CA -0.675 55.761 56.400 0.060 0.000 0.766 52 E CB 1.723 31.438 29.700 0.026 0.000 1.142 52 E HN 0.094 nan 8.360 nan 0.000 0.408 53 D N 1.911 122.287 120.400 -0.040 0.000 2.133 53 D HA -0.183 4.446 4.640 -0.019 0.000 0.195 53 D C 1.697 177.894 176.300 -0.170 0.000 0.997 53 D CA 0.978 54.938 54.000 -0.068 0.000 0.840 53 D CB 0.074 40.864 40.800 -0.018 0.000 0.947 53 D HN 0.300 nan 8.370 nan 0.000 0.452 54 V N -0.304 119.426 119.914 -0.306 0.000 2.370 54 V HA -0.280 3.828 4.120 -0.019 0.000 0.252 54 V C 2.029 177.890 176.094 -0.387 0.000 1.068 54 V CA 1.796 63.842 62.300 -0.423 0.000 1.061 54 V CB -0.684 30.762 31.823 -0.628 0.000 0.656 54 V HN 0.265 nan 8.190 nan 0.000 0.455 55 F N 0.248 120.102 119.950 -0.160 0.000 2.451 55 F HA -0.074 4.402 4.527 -0.085 0.000 0.299 55 F C 2.302 178.017 175.800 -0.141 0.000 1.101 55 F CA 1.071 58.968 58.000 -0.173 0.000 1.436 55 F CB -0.425 38.379 39.000 -0.327 0.000 1.074 55 F HN 0.262 nan 8.300 nan 0.000 0.553 56 N N 0.306 119.005 118.700 -0.001 0.000 2.205 56 N HA -0.111 4.617 4.740 -0.019 0.000 0.186 56 N C 1.970 177.506 175.510 0.043 0.000 1.015 56 N CA 1.492 54.557 53.050 0.024 0.000 0.862 56 N CB -0.420 38.068 38.487 0.001 0.000 0.986 56 N HN 0.350 nan 8.380 nan 0.000 0.429 57 G N -2.182 106.618 108.800 0.001 0.000 3.228 57 G HA2 -0.021 3.927 3.960 -0.019 0.000 0.245 57 G HA3 -0.021 3.927 3.960 -0.019 0.000 0.245 57 G C 0.001 174.852 174.900 -0.081 0.000 1.051 57 G CA -0.085 45.013 45.100 -0.002 0.000 0.809 57 G HN 0.279 nan 8.290 nan 0.000 0.531 58 H N -0.196 118.715 119.070 -0.266 0.000 2.429 58 H HA 0.464 5.011 4.556 -0.016 0.000 0.231 58 H C -1.504 173.603 175.328 -0.368 0.000 1.416 58 H CA -0.483 55.105 56.048 -0.766 0.000 1.443 58 H CB -0.140 29.178 29.762 -0.740 0.000 1.591 58 H HN 0.051 nan 8.280 nan 0.000 0.507 59 F N 1.094 121.122 119.950 0.130 0.000 2.620 59 F HA 0.419 4.938 4.527 -0.013 0.000 0.320 59 F C -2.068 173.781 175.800 0.082 0.000 1.069 59 F CA -2.558 55.453 58.000 0.018 0.000 0.953 59 F CB 1.217 40.162 39.000 -0.092 0.000 1.322 59 F HN 0.217 nan 8.300 nan 0.000 0.479 60 P HA 0.101 nan 4.420 nan 0.000 0.263 60 P C -0.561 176.842 177.300 0.170 0.000 1.195 60 P CA 0.840 64.051 63.100 0.185 0.000 0.762 60 P CB 0.073 31.854 31.700 0.136 0.000 0.799 61 N N 0.594 119.393 118.700 0.166 0.000 2.909 61 N HA -0.228 4.500 4.740 -0.019 0.000 0.242 61 N C 0.061 175.643 175.510 0.120 0.000 0.975 61 N CA 0.713 53.835 53.050 0.119 0.000 0.921 61 N CB -0.888 37.644 38.487 0.074 0.000 1.112 61 N HN 0.466 nan 8.380 nan 0.000 0.581 62 K N 0.135 120.643 120.400 0.181 0.000 2.956 62 K HA 0.139 4.447 4.320 -0.019 0.000 0.239 62 K C -3.037 173.717 176.600 0.256 0.000 1.253 62 K CA -1.168 55.226 56.287 0.179 0.000 0.963 62 K CB 1.089 33.678 32.500 0.149 0.000 1.297 62 K HN -0.126 nan 8.250 nan 0.000 0.566 63 P HA 0.122 nan 4.420 nan 0.000 0.265 63 P C -0.571 176.844 177.300 0.192 0.000 1.222 63 P CA 0.159 63.335 63.100 0.126 0.000 0.767 63 P CB 0.439 32.006 31.700 -0.221 0.000 0.801 64 I N 4.473 125.330 120.570 0.479 0.000 2.512 64 I HA 0.225 4.383 4.170 -0.019 0.000 0.287 64 I C 0.114 176.594 176.117 0.604 0.000 1.069 64 I CA -1.135 60.462 61.300 0.496 0.000 1.056 64 I CB 1.635 39.907 38.000 0.453 0.000 1.229 64 I HN 0.152 nan 8.210 nan 0.000 0.429 65 F N 8.817 129.004 119.950 0.394 0.000 2.571 65 F HA 0.249 4.850 4.527 0.123 0.000 0.384 65 F C -1.907 173.801 175.800 -0.153 0.000 1.058 65 F CA -1.740 56.321 58.000 0.102 0.000 1.200 65 F CB 0.368 39.451 39.000 0.138 0.000 1.077 65 F HN 0.234 nan 8.300 nan 0.000 0.558 66 P HA 0.019 nan 4.420 nan 0.000 0.262 66 P C 0.665 177.624 177.300 -0.569 0.000 1.182 66 P CA 0.622 63.157 63.100 -0.942 0.000 0.761 66 P CB 0.707 31.749 31.700 -1.096 0.000 0.795 67 G N 2.839 111.341 108.800 -0.496 0.000 2.442 67 G HA2 -0.251 3.697 3.960 -0.019 0.000 0.219 67 G HA3 -0.251 3.697 3.960 -0.019 0.000 0.219 67 G C 1.332 176.132 174.900 -0.167 0.000 1.141 67 G CA 1.058 45.776 45.100 -0.636 0.000 0.763 67 G HN 0.502 nan 8.290 nan 0.000 0.554 68 V N -1.077 118.727 119.914 -0.185 0.000 2.626 68 V HA 0.068 4.177 4.120 -0.019 0.000 0.252 68 V C 2.524 178.555 176.094 -0.104 0.000 1.067 68 V CA 1.271 63.542 62.300 -0.048 0.000 1.081 68 V CB -0.408 31.363 31.823 -0.087 0.000 0.686 68 V HN 0.330 nan 8.190 nan 0.000 0.468 69 L N -0.668 120.397 121.223 -0.263 0.000 2.341 69 L HA 0.122 4.450 4.340 -0.019 0.000 0.214 69 L C 2.529 179.420 176.870 0.035 0.000 1.115 69 L CA 1.029 55.707 54.840 -0.270 0.000 0.820 69 L CB -0.295 41.331 42.059 -0.721 0.000 0.944 69 L HN 0.284 nan 8.230 nan 0.000 0.452 70 I N -0.736 119.928 120.570 0.157 0.000 2.252 70 I HA -0.217 3.941 4.170 -0.019 0.000 0.245 70 I C 2.407 178.677 176.117 0.256 0.000 1.102 70 I CA 0.895 62.440 61.300 0.409 0.000 1.385 70 I CB -0.166 38.096 38.000 0.438 0.000 1.064 70 I HN 0.014 nan 8.210 nan 0.000 0.414 71 V N 0.745 120.755 119.914 0.161 0.000 2.358 71 V HA -0.254 3.854 4.120 -0.019 0.000 0.246 71 V C 2.510 178.535 176.094 -0.115 0.000 1.047 71 V CA 1.989 64.310 62.300 0.035 0.000 1.035 71 V CB -0.640 31.213 31.823 0.050 0.000 0.658 71 V HN 0.402 nan 8.190 nan 0.000 0.452 72 E N 1.340 121.478 120.200 -0.103 0.000 2.077 72 E HA -0.144 4.194 4.350 -0.019 0.000 0.193 72 E C 2.208 178.658 176.600 -0.250 0.000 0.989 72 E CA 1.732 58.028 56.400 -0.173 0.000 0.800 72 E CB -0.861 28.774 29.700 -0.108 0.000 0.746 72 E HN 0.462 nan 8.360 nan 0.000 0.452 73 G N 0.067 108.740 108.800 -0.211 0.000 2.422 73 G HA2 -0.240 3.709 3.960 -0.019 0.000 0.218 73 G HA3 -0.240 3.709 3.960 -0.019 0.000 0.218 73 G C 1.622 175.878 174.900 -1.074 0.000 1.146 73 G CA 1.021 45.801 45.100 -0.534 0.000 0.769 73 G HN 0.266 nan 8.290 nan 0.000 0.547 74 M N 0.678 119.856 119.600 -0.702 0.000 2.132 74 M HA 0.072 4.540 4.480 -0.019 0.000 0.263 74 M C 3.066 179.154 176.300 -0.352 0.000 1.065 74 M CA 1.239 56.250 55.300 -0.483 0.000 1.122 74 M CB -0.193 32.324 32.600 -0.138 0.000 1.365 74 M HN 0.297 nan 8.290 nan 0.000 0.411 75 A N 0.315 122.874 122.820 -0.435 0.000 1.877 75 A HA -0.219 4.089 4.320 -0.019 0.000 0.216 75 A C 2.008 179.446 177.584 -0.244 0.000 1.186 75 A CA 1.631 53.266 52.037 -0.669 0.000 0.620 75 A CB -0.757 17.467 19.000 -1.292 0.000 0.822 75 A HN 0.563 nan 8.150 nan 0.000 0.443 76 Q N -0.321 119.311 119.800 -0.280 0.000 2.084 76 Q HA -0.122 4.206 4.340 -0.019 0.000 0.202 76 Q C 2.456 178.402 176.000 -0.090 0.000 0.978 76 Q CA 1.712 57.399 55.803 -0.193 0.000 0.844 76 Q CB -0.233 28.285 28.738 -0.366 0.000 0.898 76 Q HN 0.652 nan 8.270 nan 0.000 0.426 77 S N 0.422 116.004 115.700 -0.196 0.000 2.368 77 S HA -0.122 4.336 4.470 -0.019 0.000 0.225 77 S C 1.959 176.597 174.600 0.063 0.000 1.030 77 S CA 1.131 59.272 58.200 -0.098 0.000 0.999 77 S CB -0.549 62.549 63.200 -0.169 0.000 0.844 77 S HN 0.634 nan 8.310 nan 0.000 0.459 78 G N 1.216 110.067 108.800 0.085 0.000 2.418 78 G HA2 -0.050 3.898 3.960 -0.019 0.000 0.217 78 G HA3 -0.050 3.898 3.960 -0.019 0.000 0.217 78 G C 1.439 176.461 174.900 0.203 0.000 1.158 78 G CA 0.904 46.117 45.100 0.188 0.000 0.771 78 G HN 0.560 nan 8.290 nan 0.000 0.545 79 G N 0.192 109.158 108.800 0.277 0.000 2.422 79 G HA2 -0.173 3.776 3.960 -0.019 0.000 0.218 79 G HA3 -0.173 3.776 3.960 -0.019 0.000 0.218 79 G C 1.606 176.564 174.900 0.097 0.000 1.146 79 G CA 0.763 45.960 45.100 0.161 0.000 0.769 79 G HN 0.365 nan 8.290 nan 0.000 0.547 80 F N 0.642 120.585 119.950 -0.012 0.000 2.134 80 F HA -0.002 4.521 4.527 -0.008 0.000 0.299 80 F C 2.303 178.077 175.800 -0.043 0.000 1.097 80 F CA 1.192 59.170 58.000 -0.038 0.000 1.264 80 F CB -0.067 38.875 39.000 -0.096 0.000 1.001 80 F HN 0.131 nan 8.300 nan 0.000 0.479 81 L N 0.819 122.144 121.223 0.171 0.000 1.994 81 L HA -0.085 4.243 4.340 -0.019 0.000 0.208 81 L C 2.448 179.201 176.870 -0.194 0.000 1.071 81 L CA 2.245 57.116 54.840 0.051 0.000 0.745 81 L CB -1.496 40.618 42.059 0.092 0.000 0.892 81 L HN 0.124 nan 8.230 nan 0.000 0.431 82 A N -0.891 121.738 122.820 -0.317 0.000 1.858 82 A HA -0.271 4.038 4.320 -0.019 0.000 0.216 82 A C 2.318 179.435 177.584 -0.778 0.000 1.190 82 A CA 1.969 53.473 52.037 -0.888 0.000 0.617 82 A CB -1.327 17.160 19.000 -0.855 0.000 0.827 82 A HN 0.580 nan 8.150 nan 0.000 0.443 83 F N 1.306 120.973 119.950 -0.472 0.000 2.095 83 F HA -0.176 4.340 4.527 -0.018 0.000 0.298 83 F C 2.494 178.155 175.800 -0.230 0.000 1.104 83 F CA 2.427 60.291 58.000 -0.226 0.000 1.232 83 F CB -0.640 38.245 39.000 -0.192 0.000 0.987 83 F HN 0.208 nan 8.300 nan 0.000 0.475 84 T N -0.590 113.802 114.554 -0.269 0.000 2.821 84 T HA -0.156 4.182 4.350 -0.019 0.000 0.267 84 T C 2.160 176.688 174.700 -0.285 0.000 1.046 84 T CA 1.513 63.448 62.100 -0.275 0.000 1.139 84 T CB -0.443 68.256 68.868 -0.281 0.000 0.871 84 T HN 0.244 nan 8.240 nan 0.000 0.454 85 S N 1.192 116.684 115.700 -0.346 0.000 2.400 85 S HA 0.029 4.487 4.470 -0.019 0.000 0.232 85 S C 1.906 176.278 174.600 -0.381 0.000 1.025 85 S CA 0.909 58.932 58.200 -0.296 0.000 0.993 85 S CB -0.297 62.720 63.200 -0.306 0.000 0.808 85 S HN 0.389 nan 8.310 nan 0.000 0.478 86 L N -1.375 119.453 121.223 -0.658 0.000 2.168 86 L HA 0.138 4.466 4.340 -0.019 0.000 0.203 86 L C 1.723 178.037 176.870 -0.927 0.000 1.078 86 L CA 0.594 54.884 54.840 -0.917 0.000 0.780 86 L CB -0.112 40.994 42.059 -1.588 0.000 0.939 86 L HN 0.402 nan 8.230 nan 0.000 0.451 87 W N 0.142 121.118 121.300 -0.540 0.000 2.714 87 W HA 0.440 5.087 4.660 -0.022 0.000 0.353 87 W C 1.093 177.414 176.519 -0.330 0.000 0.999 87 W CA 0.469 57.517 57.345 -0.495 0.000 1.629 87 W CB -0.402 28.577 29.460 -0.802 0.000 1.106 87 W HN 0.193 nan 8.180 nan 0.000 0.545 88 G N 2.143 110.882 108.800 -0.101 0.000 2.641 88 G HA2 -0.352 3.597 3.960 -0.019 0.000 0.254 88 G HA3 -0.352 3.597 3.960 -0.019 0.000 0.254 88 G C -0.776 174.220 174.900 0.159 0.000 1.315 88 G CA -0.200 44.930 45.100 0.051 0.000 0.907 88 G HN 0.102 nan 8.290 nan 0.000 0.572 89 F N 2.855 122.891 119.950 0.144 0.000 2.566 89 F HA 0.498 5.013 4.527 -0.021 0.000 0.349 89 F C 0.275 176.189 175.800 0.191 0.000 1.245 89 F CA -0.493 57.631 58.000 0.206 0.000 1.169 89 F CB 0.275 39.480 39.000 0.341 0.000 1.470 89 F HN 0.352 nan 8.300 nan 0.000 0.634 90 D N 7.599 127.915 120.400 -0.140 0.000 2.408 90 D HA 0.268 4.896 4.640 -0.019 0.000 0.261 90 D C -2.163 174.010 176.300 -0.212 0.000 1.190 90 D CA -2.001 51.913 54.000 -0.143 0.000 0.910 90 D CB 1.915 42.717 40.800 0.003 0.000 1.097 90 D HN 0.184 nan 8.370 nan 0.000 0.522 91 P HA -0.121 nan 4.420 nan 0.000 0.215 91 P C 1.178 178.372 177.300 -0.177 0.000 1.153 91 P CA 0.999 63.918 63.100 -0.301 0.000 0.853 91 P CB 0.591 32.140 31.700 -0.252 0.000 0.788 92 E N -0.473 119.649 120.200 -0.130 0.000 2.033 92 E HA -0.194 4.145 4.350 -0.019 0.000 0.199 92 E C 2.010 178.537 176.600 -0.122 0.000 1.011 92 E CA 1.268 57.606 56.400 -0.103 0.000 0.815 92 E CB -0.690 28.964 29.700 -0.077 0.000 0.755 92 E HN 0.256 nan 8.360 nan 0.000 0.451 93 I N 1.003 121.498 120.570 -0.124 0.000 2.454 93 I HA -0.233 3.926 4.170 -0.019 0.000 0.254 93 I C 2.508 178.540 176.117 -0.141 0.000 1.156 93 I CA 0.642 61.827 61.300 -0.191 0.000 1.433 93 I CB -0.288 37.505 38.000 -0.344 0.000 1.082 93 I HN 0.080 nan 8.210 nan 0.000 0.432 94 A N 1.062 123.823 122.820 -0.099 0.000 1.940 94 A HA -0.234 4.074 4.320 -0.019 0.000 0.219 94 A C 2.253 179.645 177.584 -0.320 0.000 1.176 94 A CA 1.646 53.418 52.037 -0.442 0.000 0.631 94 A CB -0.424 18.206 19.000 -0.617 0.000 0.814 94 A HN 0.363 nan 8.150 nan 0.000 0.446 95 K N -0.503 119.769 120.400 -0.212 0.000 2.365 95 K HA -0.056 4.253 4.320 -0.019 0.000 0.199 95 K C 1.542 178.058 176.600 -0.140 0.000 1.045 95 K CA 1.389 57.581 56.287 -0.158 0.000 0.962 95 K CB -0.162 32.267 32.500 -0.119 0.000 0.759 95 K HN 0.705 nan 8.250 nan 0.000 0.469 96 T N -1.380 113.078 114.554 -0.159 0.000 3.122 96 T HA 0.147 4.486 4.350 -0.019 0.000 0.250 96 T C 0.274 174.885 174.700 -0.148 0.000 1.067 96 T CA -0.332 61.682 62.100 -0.143 0.000 0.966 96 T CB 0.213 68.987 68.868 -0.156 0.000 1.002 96 T HN -0.194 nan 8.240 nan 0.000 0.542 97 K N 1.850 122.155 120.400 -0.157 0.000 2.385 97 K HA 0.642 4.950 4.320 -0.019 0.000 0.248 97 K C -0.591 175.964 176.600 -0.074 0.000 0.955 97 K CA -0.958 55.260 56.287 -0.114 0.000 0.816 97 K CB 2.682 35.110 32.500 -0.120 0.000 1.250 97 K HN 0.471 nan 8.250 nan 0.000 0.434 98 I N -1.923 118.640 120.570 -0.011 0.000 2.498 98 I HA 0.485 4.643 4.170 -0.019 0.000 0.290 98 I C -0.748 175.391 176.117 0.037 0.000 1.032 98 I CA -1.179 60.136 61.300 0.026 0.000 1.073 98 I CB 2.049 40.100 38.000 0.085 0.000 1.251 98 I HN 0.042 nan 8.210 nan 0.000 0.426 99 V N 7.091 127.027 119.914 0.036 0.000 2.293 99 V HA 0.335 4.443 4.120 -0.019 0.000 0.275 99 V C -0.672 175.437 176.094 0.026 0.000 1.021 99 V CA -0.435 61.838 62.300 -0.046 0.000 0.815 99 V CB 0.432 32.233 31.823 -0.037 0.000 1.025 99 V HN 0.696 nan 8.190 nan 0.000 0.448 100 Y N 2.850 123.115 120.300 -0.059 0.000 2.420 100 Y HA 0.831 5.368 4.550 -0.021 0.000 0.334 100 Y C -1.016 174.825 175.900 -0.099 0.000 1.094 100 Y CA -2.404 55.706 58.100 0.018 0.000 1.126 100 Y CB 0.936 39.417 38.460 0.035 0.000 1.217 100 Y HN 0.360 nan 8.280 nan 0.000 0.462 101 F N 3.835 123.964 119.950 0.298 0.000 2.411 101 F HA 0.386 4.904 4.527 -0.015 0.000 0.350 101 F C 1.077 177.031 175.800 0.257 0.000 1.114 101 F CA -0.465 57.651 58.000 0.193 0.000 1.135 101 F CB 1.656 40.730 39.000 0.123 0.000 1.120 101 F HN 0.644 nan 8.300 nan 0.000 0.495 102 M N 0.683 120.453 119.600 0.283 0.000 2.299 102 M HA 0.059 4.527 4.480 -0.019 0.000 0.264 102 M C 0.657 177.077 176.300 0.201 0.000 1.095 102 M CA 0.866 56.316 55.300 0.251 0.000 1.165 102 M CB -0.007 32.692 32.600 0.165 0.000 1.349 102 M HN 0.652 nan 8.290 nan 0.000 0.446 103 T N -1.249 113.424 114.554 0.198 0.000 2.865 103 T HA 0.764 5.102 4.350 -0.019 0.000 0.294 103 T C -0.759 174.045 174.700 0.172 0.000 1.119 103 T CA -0.854 61.339 62.100 0.155 0.000 1.007 103 T CB 2.444 71.377 68.868 0.109 0.000 1.225 103 T HN 0.112 nan 8.240 nan 0.000 0.515 104 I N 0.924 121.561 120.570 0.111 0.000 2.692 104 I HA 0.618 4.777 4.170 -0.019 0.000 0.293 104 I C -1.510 174.637 176.117 0.049 0.000 1.200 104 I CA -0.599 60.748 61.300 0.078 0.000 1.036 104 I CB 2.411 40.440 38.000 0.048 0.000 1.258 104 I HN 0.796 nan 8.210 nan 0.000 0.421 105 D N 3.460 123.879 120.400 0.032 0.000 2.639 105 D HA 0.416 5.045 4.640 -0.019 0.000 0.271 105 D C -0.916 175.380 176.300 -0.008 0.000 1.254 105 D CA -0.413 53.596 54.000 0.015 0.000 0.810 105 D CB 1.510 42.327 40.800 0.027 0.000 1.351 105 D HN 0.290 nan 8.370 nan 0.000 0.427 106 K N -0.329 120.060 120.400 -0.018 0.000 3.071 106 K HA -0.075 4.233 4.320 -0.019 0.000 0.265 106 K C -0.959 175.594 176.600 -0.079 0.000 1.060 106 K CA 0.440 56.706 56.287 -0.034 0.000 0.767 106 K CB -1.634 30.856 32.500 -0.017 0.000 1.241 106 K HN 0.193 nan 8.250 nan 0.000 0.486 107 V N 0.698 120.540 119.914 -0.120 0.000 2.498 107 V HA 0.274 4.383 4.120 -0.019 0.000 0.279 107 V C 0.537 176.425 176.094 -0.343 0.000 1.048 107 V CA 0.009 62.155 62.300 -0.257 0.000 0.967 107 V CB 1.382 33.031 31.823 -0.290 0.000 0.988 107 V HN 0.181 nan 8.190 nan 0.000 0.473 108 K N 4.761 124.903 120.400 -0.430 0.000 2.482 108 K HA 0.577 4.886 4.320 -0.019 0.000 0.251 108 K C -1.540 174.814 176.600 -0.410 0.000 0.936 108 K CA -0.375 55.715 56.287 -0.329 0.000 0.791 108 K CB 2.291 34.715 32.500 -0.126 0.000 1.213 108 K HN 0.458 nan 8.250 nan 0.000 0.428 109 F N 2.259 122.242 119.950 0.054 0.000 2.411 109 F HA 0.416 4.930 4.527 -0.022 0.000 0.352 109 F C 1.318 177.153 175.800 0.059 0.000 1.123 109 F CA -0.633 57.407 58.000 0.065 0.000 1.044 109 F CB 1.513 40.559 39.000 0.075 0.000 1.135 109 F HN 0.396 nan 8.300 nan 0.000 0.461 110 R N 2.335 122.964 120.500 0.215 0.000 2.191 110 R HA 0.415 4.743 4.340 -0.019 0.000 0.196 110 R C -0.198 176.181 176.300 0.131 0.000 0.991 110 R CA 0.413 56.596 56.100 0.138 0.000 1.075 110 R CB 0.673 31.025 30.300 0.087 0.000 1.040 110 R HN 0.463 nan 8.270 nan 0.000 0.526 111 I N 2.564 123.222 120.570 0.146 0.000 2.582 111 I HA 0.314 4.472 4.170 -0.019 0.000 0.292 111 I C -2.426 173.774 176.117 0.137 0.000 1.066 111 I CA -2.656 58.715 61.300 0.119 0.000 1.053 111 I CB 2.579 40.632 38.000 0.088 0.000 1.241 111 I HN -0.138 nan 8.210 nan 0.000 0.421 112 P HA 0.179 nan 4.420 nan 0.000 0.276 112 P C -0.748 176.634 177.300 0.138 0.000 1.230 112 P CA -0.204 62.977 63.100 0.135 0.000 0.776 112 P CB 1.386 33.162 31.700 0.126 0.000 0.888 113 V N 3.749 123.770 119.914 0.178 0.000 2.407 113 V HA 0.417 4.526 4.120 -0.019 0.000 0.278 113 V C 1.003 177.217 176.094 0.200 0.000 1.037 113 V CA 0.042 62.443 62.300 0.169 0.000 0.900 113 V CB 1.091 33.034 31.823 0.201 0.000 0.983 113 V HN 0.859 nan 8.190 nan 0.000 0.459 114 T N 3.431 118.053 114.554 0.114 0.000 2.907 114 T HA 0.639 4.977 4.350 -0.019 0.000 0.290 114 T C -3.084 171.617 174.700 0.001 0.000 1.066 114 T CA -2.652 59.489 62.100 0.068 0.000 1.012 114 T CB 2.143 71.028 68.868 0.030 0.000 1.184 114 T HN 0.324 nan 8.240 nan 0.000 0.522 115 P HA 0.316 nan 4.420 nan 0.000 0.262 115 P C 1.032 178.320 177.300 -0.020 0.000 1.182 115 P CA 1.560 64.615 63.100 -0.075 0.000 0.761 115 P CB 0.215 31.841 31.700 -0.123 0.000 0.795 116 G N 1.856 110.657 108.800 0.001 0.000 2.218 116 G HA2 -0.157 3.792 3.960 -0.019 0.000 0.216 116 G HA3 -0.157 3.792 3.960 -0.019 0.000 0.216 116 G C -0.171 174.719 174.900 -0.015 0.000 0.994 116 G CA -0.425 44.673 45.100 -0.003 0.000 0.637 116 G HN 0.490 nan 8.290 nan 0.000 0.505 117 D N 0.316 120.702 120.400 -0.022 0.000 2.255 117 D HA 0.469 5.097 4.640 -0.019 0.000 0.249 117 D C 0.546 176.808 176.300 -0.063 0.000 1.078 117 D CA -0.260 53.716 54.000 -0.040 0.000 0.896 117 D CB 1.088 41.867 40.800 -0.034 0.000 1.194 117 D HN 0.335 nan 8.370 nan 0.000 0.429 118 R N 2.712 123.164 120.500 -0.081 0.000 2.230 118 R HA 0.221 4.549 4.340 -0.019 0.000 0.337 118 R C -0.838 175.385 176.300 -0.128 0.000 1.063 118 R CA -0.771 55.266 56.100 -0.104 0.000 0.935 118 R CB 0.041 30.225 30.300 -0.194 0.000 1.121 118 R HN 0.207 nan 8.270 nan 0.000 0.486 119 L N 4.340 125.466 121.223 -0.161 0.000 2.363 119 L HA 0.201 4.529 4.340 -0.019 0.000 0.286 119 L C -0.232 176.386 176.870 -0.420 0.000 1.106 119 L CA 0.475 55.154 54.840 -0.269 0.000 0.859 119 L CB 0.712 42.558 42.059 -0.355 0.000 1.223 119 L HN 0.577 nan 8.230 nan 0.000 0.446 120 E N 4.018 124.060 120.200 -0.263 0.000 2.227 120 E HA 0.201 4.539 4.350 -0.019 0.000 0.282 120 E C -1.387 175.109 176.600 -0.174 0.000 1.015 120 E CA -0.511 55.768 56.400 -0.201 0.000 0.823 120 E CB 0.631 30.326 29.700 -0.008 0.000 1.081 120 E HN 0.554 nan 8.360 nan 0.000 0.396 121 Y N 2.718 123.023 120.300 0.007 0.000 2.330 121 Y HA 0.270 4.813 4.550 -0.012 0.000 0.336 121 Y C 0.088 175.911 175.900 -0.129 0.000 1.036 121 Y CA -0.816 57.294 58.100 0.017 0.000 1.125 121 Y CB 1.186 39.644 38.460 -0.005 0.000 1.194 121 Y HN 0.418 nan 8.280 nan 0.000 0.469 122 H N 5.091 124.280 119.070 0.198 0.000 2.860 122 H HA 0.357 4.900 4.556 -0.021 0.000 0.312 122 H C -1.151 174.247 175.328 0.117 0.000 0.995 122 H CA -0.550 55.575 56.048 0.128 0.000 1.311 122 H CB 1.308 31.122 29.762 0.088 0.000 1.478 122 H HN 0.391 nan 8.280 nan 0.000 0.508 123 L N 3.112 124.443 121.223 0.180 0.000 2.370 123 L HA 0.367 4.695 4.340 -0.019 0.000 0.266 123 L C 0.303 177.257 176.870 0.139 0.000 1.002 123 L CA -0.673 54.256 54.840 0.149 0.000 0.818 123 L CB 2.329 44.465 42.059 0.127 0.000 1.325 123 L HN 0.741 nan 8.230 nan 0.000 0.418 124 E N 0.916 121.196 120.200 0.134 0.000 2.369 124 E HA 0.586 4.924 4.350 -0.019 0.000 0.270 124 E C -1.330 175.354 176.600 0.139 0.000 0.909 124 E CA -0.929 55.547 56.400 0.127 0.000 0.775 124 E CB 2.290 32.053 29.700 0.106 0.000 1.270 124 E HN 0.141 nan 8.360 nan 0.000 0.445 125 V N 3.522 123.527 119.914 0.152 0.000 2.415 125 V HA 0.012 4.121 4.120 -0.019 0.000 0.267 125 V C 1.123 177.280 176.094 0.105 0.000 1.042 125 V CA 0.017 62.419 62.300 0.170 0.000 1.000 125 V CB 0.057 32.002 31.823 0.204 0.000 1.015 125 V HN 0.708 nan 8.190 nan 0.000 0.478 126 L N 3.371 124.646 121.223 0.087 0.000 2.131 126 L HA 0.206 4.534 4.340 -0.019 0.000 0.206 126 L C 1.043 177.915 176.870 0.004 0.000 1.087 126 L CA 1.052 55.919 54.840 0.045 0.000 0.767 126 L CB -0.087 41.999 42.059 0.045 0.000 0.917 126 L HN 0.598 nan 8.230 nan 0.000 0.441 127 K N -0.758 119.634 120.400 -0.013 0.000 2.598 127 K HA 0.342 4.651 4.320 -0.019 0.000 0.271 127 K C -1.701 174.790 176.600 -0.182 0.000 0.947 127 K CA -0.674 55.546 56.287 -0.111 0.000 0.854 127 K CB 1.630 34.070 32.500 -0.100 0.000 1.401 127 K HN 0.183 nan 8.250 nan 0.000 0.415 128 H N 0.516 119.311 119.070 -0.459 0.000 3.046 128 H HA 0.566 5.111 4.556 -0.019 0.000 0.363 128 H C -1.863 173.121 175.328 -0.574 0.000 1.203 128 H CA -0.961 54.614 56.048 -0.788 0.000 1.169 128 H CB 1.900 30.576 29.762 -1.810 0.000 1.851 128 H HN 0.466 nan 8.280 nan 0.000 0.546 129 K N 3.175 123.313 120.400 -0.436 0.000 2.619 129 K HA 0.447 4.756 4.320 -0.019 0.000 0.251 129 K C 0.444 176.975 176.600 -0.115 0.000 0.987 129 K CA 0.205 56.327 56.287 -0.276 0.000 0.844 129 K CB 1.355 33.731 32.500 -0.207 0.000 1.237 129 K HN 1.204 nan 8.250 nan 0.000 0.447 130 G N 3.579 112.356 108.800 -0.038 0.000 2.591 130 G HA2 -0.320 3.629 3.960 -0.019 0.000 0.298 130 G HA3 -0.320 3.629 3.960 -0.019 0.000 0.298 130 G C 0.489 175.490 174.900 0.170 0.000 1.195 130 G CA 0.463 45.592 45.100 0.048 0.000 0.989 130 G HN 0.537 nan 8.290 nan 0.000 0.551 131 M N 0.807 120.502 119.600 0.158 0.000 2.494 131 M HA 0.380 4.849 4.480 -0.019 0.000 0.232 131 M C 0.938 177.403 176.300 0.275 0.000 1.137 131 M CA 0.457 55.896 55.300 0.231 0.000 1.012 131 M CB -0.461 32.213 32.600 0.124 0.000 1.567 131 M HN 0.321 nan 8.290 nan 0.000 0.486 132 I N 0.094 120.781 120.570 0.195 0.000 2.312 132 I HA 0.182 4.340 4.170 -0.019 0.000 0.290 132 I C -1.210 174.973 176.117 0.110 0.000 1.008 132 I CA -0.405 60.968 61.300 0.122 0.000 1.226 132 I CB 0.750 38.755 38.000 0.008 0.000 1.371 132 I HN 0.116 nan 8.210 nan 0.000 0.468 133 W N 5.053 126.314 121.300 -0.064 0.000 2.656 133 W HA 0.472 5.121 4.660 -0.019 0.000 0.327 133 W C -0.444 176.070 176.519 -0.009 0.000 1.041 133 W CA -0.497 56.839 57.345 -0.016 0.000 1.229 133 W CB 1.282 30.709 29.460 -0.055 0.000 1.397 133 W HN 0.320 nan 8.180 nan 0.000 0.479 134 Q N 2.954 122.848 119.800 0.156 0.000 2.348 134 Q HA 0.517 4.845 4.340 -0.019 0.000 0.265 134 Q C -0.286 175.812 176.000 0.164 0.000 0.998 134 Q CA -0.803 55.080 55.803 0.133 0.000 0.831 134 Q CB 2.068 30.842 28.738 0.061 0.000 1.251 134 Q HN 0.443 nan 8.270 nan 0.000 0.456 135 V N -0.878 119.154 119.914 0.198 0.000 2.881 135 V HA 1.050 5.158 4.120 -0.019 0.000 0.316 135 V C -0.024 176.157 176.094 0.145 0.000 1.070 135 V CA -0.583 61.829 62.300 0.187 0.000 0.976 135 V CB 1.842 33.800 31.823 0.224 0.000 1.038 135 V HN 0.748 nan 8.190 nan 0.000 0.446 136 G N -0.636 108.237 108.800 0.121 0.000 2.646 136 G HA2 0.901 4.850 3.960 -0.019 0.000 0.291 136 G HA3 0.901 4.850 3.960 -0.019 0.000 0.291 136 G C -0.434 174.524 174.900 0.097 0.000 1.445 136 G CA 0.148 45.305 45.100 0.094 0.000 0.814 136 G HN 1.900 nan 8.290 nan 0.000 0.495 137 G N -1.235 107.616 108.800 0.085 0.000 2.441 137 G HA2 0.714 4.662 3.960 -0.019 0.000 0.222 137 G HA3 0.714 4.662 3.960 -0.019 0.000 0.222 137 G C -0.303 174.655 174.900 0.097 0.000 1.254 137 G CA 1.130 46.291 45.100 0.102 0.000 0.959 137 G HN 1.991 nan 8.290 nan 0.000 0.474 138 T N -2.371 112.266 114.554 0.138 0.000 2.838 138 T HA 0.901 5.240 4.350 -0.019 0.000 0.292 138 T C -0.423 174.408 174.700 0.218 0.000 1.113 138 T CA 0.225 62.401 62.100 0.126 0.000 1.008 138 T CB 1.712 70.611 68.868 0.052 0.000 1.259 138 T HN 2.231 nan 8.240 nan 0.000 0.520 139 A N 0.783 123.717 122.820 0.190 0.000 2.343 139 A HA 0.760 5.069 4.320 -0.019 0.000 0.316 139 A C -0.639 177.024 177.584 0.133 0.000 1.104 139 A CA -0.767 51.401 52.037 0.219 0.000 0.768 139 A CB 1.178 20.327 19.000 0.249 0.000 1.213 139 A HN 0.795 nan 8.150 nan 0.000 0.456 140 Q N 0.484 120.353 119.800 0.114 0.000 2.397 140 Q HA 0.676 5.004 4.340 -0.019 0.000 0.275 140 Q C -1.456 174.553 176.000 0.015 0.000 1.090 140 Q CA -0.891 54.943 55.803 0.052 0.000 0.809 140 Q CB 3.025 31.772 28.738 0.016 0.000 1.362 140 Q HN 0.499 nan 8.270 nan 0.000 0.431 141 V N 1.815 121.731 119.914 0.002 0.000 2.577 141 V HA 0.200 4.308 4.120 -0.019 0.000 0.303 141 V C -0.730 175.353 176.094 -0.019 0.000 1.042 141 V CA -0.749 61.540 62.300 -0.019 0.000 0.872 141 V CB 1.818 33.636 31.823 -0.008 0.000 0.998 141 V HN 0.882 nan 8.190 nan 0.000 0.423 142 D N 4.086 124.465 120.400 -0.034 0.000 2.686 142 D HA -0.210 4.418 4.640 -0.019 0.000 0.235 142 D C 1.364 177.650 176.300 -0.024 0.000 1.160 142 D CA 1.669 55.651 54.000 -0.031 0.000 0.645 142 D CB -0.944 39.841 40.800 -0.025 0.000 1.039 142 D HN 1.496 nan 8.370 nan 0.000 0.423 143 G N -0.689 108.097 108.800 -0.024 0.000 2.212 143 G HA2 -0.380 3.568 3.960 -0.019 0.000 0.266 143 G HA3 -0.380 3.568 3.960 -0.019 0.000 0.266 143 G C 0.380 175.259 174.900 -0.036 0.000 0.978 143 G CA 0.916 45.997 45.100 -0.032 0.000 0.632 143 G HN 0.500 nan 8.290 nan 0.000 0.537 144 K N 0.128 120.515 120.400 -0.022 0.000 2.110 144 K HA 0.580 4.889 4.320 -0.019 0.000 0.263 144 K C 0.162 176.757 176.600 -0.008 0.000 0.975 144 K CA -0.805 55.474 56.287 -0.012 0.000 0.895 144 K CB 2.446 34.947 32.500 0.003 0.000 1.060 144 K HN -0.010 nan 8.250 nan 0.000 0.448 145 V N 3.793 123.704 119.914 -0.005 0.000 2.427 145 V HA -0.027 4.081 4.120 -0.019 0.000 0.268 145 V C 1.132 177.253 176.094 0.045 0.000 1.046 145 V CA 0.037 62.343 62.300 0.009 0.000 0.970 145 V CB 0.916 32.739 31.823 0.000 0.000 1.001 145 V HN 0.742 nan 8.190 nan 0.000 0.476 146 V N 2.431 122.390 119.914 0.074 0.000 3.431 146 V HA 0.740 4.848 4.120 -0.019 0.000 0.253 146 V C 0.619 176.813 176.094 0.167 0.000 1.184 146 V CA 0.792 63.162 62.300 0.116 0.000 1.104 146 V CB 0.046 31.944 31.823 0.124 0.000 0.799 146 V HN 0.903 nan 8.190 nan 0.000 0.462 147 A N 0.633 123.536 122.820 0.138 0.000 2.608 147 A HA 0.785 5.093 4.320 -0.019 0.000 0.292 147 A C -1.173 176.434 177.584 0.037 0.000 1.066 147 A CA -0.400 51.701 52.037 0.108 0.000 0.676 147 A CB 1.377 20.522 19.000 0.241 0.000 1.277 147 A HN 0.619 nan 8.150 nan 0.000 0.413 148 E N -0.037 120.128 120.200 -0.057 0.000 2.383 148 E HA 0.824 5.163 4.350 -0.019 0.000 0.275 148 E C -0.651 175.897 176.600 -0.087 0.000 0.918 148 E CA -0.809 55.570 56.400 -0.036 0.000 0.764 148 E CB 2.249 31.933 29.700 -0.027 0.000 1.252 148 E HN 1.944 nan 8.360 nan 0.000 0.449 149 A N 1.515 124.315 122.820 -0.033 0.000 2.586 149 A HA 0.536 4.844 4.320 -0.019 0.000 0.291 149 A C -1.656 175.933 177.584 0.009 0.000 1.062 149 A CA -0.855 51.158 52.037 -0.040 0.000 0.666 149 A CB 1.735 20.701 19.000 -0.057 0.000 1.281 149 A HN 0.619 nan 8.150 nan 0.000 0.421 150 E N -0.183 120.028 120.200 0.017 0.000 2.266 150 E HA 0.667 5.005 4.350 -0.019 0.000 0.268 150 E C -1.720 174.929 176.600 0.080 0.000 0.879 150 E CA -0.606 55.827 56.400 0.054 0.000 0.762 150 E CB 2.207 31.934 29.700 0.045 0.000 1.199 150 E HN 0.469 nan 8.360 nan 0.000 0.422 151 L N 1.799 123.106 121.223 0.141 0.000 2.393 151 L HA 0.519 4.847 4.340 -0.019 0.000 0.260 151 L C -0.697 176.338 176.870 0.276 0.000 1.002 151 L CA -0.729 54.254 54.840 0.238 0.000 0.818 151 L CB 1.789 44.028 42.059 0.300 0.000 1.369 151 L HN 0.300 nan 8.230 nan 0.000 0.412 152 K N 1.483 122.048 120.400 0.274 0.000 2.463 152 K HA 0.917 5.226 4.320 -0.019 0.000 0.255 152 K C -1.510 175.106 176.600 0.027 0.000 0.942 152 K CA -0.388 55.986 56.287 0.144 0.000 0.814 152 K CB 1.824 34.381 32.500 0.096 0.000 1.122 152 K HN 0.801 nan 8.250 nan 0.000 0.425 153 A N 4.597 127.304 122.820 -0.188 0.000 2.380 153 A HA 0.661 4.970 4.320 -0.019 0.000 0.315 153 A C -1.242 176.136 177.584 -0.344 0.000 1.101 153 A CA -0.958 50.745 52.037 -0.557 0.000 0.771 153 A CB 1.569 19.818 19.000 -1.251 0.000 1.287 153 A HN 0.824 nan 8.150 nan 0.000 0.436 154 M N 2.360 121.645 119.600 -0.525 0.000 2.383 154 M HA 0.583 5.051 4.480 -0.019 0.000 0.325 154 M C -1.737 174.296 176.300 -0.445 0.000 1.092 154 M CA -0.604 54.431 55.300 -0.441 0.000 0.961 154 M CB 0.950 33.210 32.600 -0.566 0.000 1.672 154 M HN 0.624 nan 8.290 nan 0.000 0.438 155 I N 4.103 124.566 120.570 -0.178 0.000 2.331 155 I HA 0.649 4.807 4.170 -0.019 0.000 0.292 155 I C -0.144 175.972 176.117 -0.001 0.000 0.998 155 I CA -0.399 60.865 61.300 -0.061 0.000 1.267 155 I CB 1.473 39.516 38.000 0.071 0.000 1.386 155 I HN 0.814 nan 8.210 nan 0.000 0.476 156 A N 5.407 128.236 122.820 0.015 0.000 2.564 156 A HA 0.613 4.921 4.320 -0.019 0.000 0.288 156 A C -0.897 176.711 177.584 0.039 0.000 1.164 156 A CA -0.707 51.362 52.037 0.052 0.000 0.712 156 A CB 1.334 20.388 19.000 0.091 0.000 1.303 156 A HN 0.543 nan 8.150 nan 0.000 0.418 157 E N 1.325 121.545 120.200 0.032 0.000 2.324 157 E HA 0.121 4.460 4.350 -0.019 0.000 0.271 157 E C 0.338 176.938 176.600 -0.000 0.000 1.028 157 E CA 0.007 56.404 56.400 -0.004 0.000 0.890 157 E CB 0.853 30.552 29.700 -0.001 0.000 1.004 157 E HN 0.568 nan 8.360 nan 0.000 0.431 158 R N 0.000 120.483 120.500 -0.028 0.000 2.786 158 R HA 0.000 4.328 4.340 -0.019 0.000 0.208 158 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 158 R CB 0.000 30.268 30.300 -0.053 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535