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 1yup_1_E DATA FIRST_RESID 9 DATA SEQUENCE DLDVQKVAGT WYSLAMAASD ISLLDAQSAP LRVYVEELKP TPGGDLEILL DATA SEQUENCE QKWENGKcAQ KKIIAEKTEI PAVFKIDALN ENKVLVLDTD YKKYLLFcME DATA SEQUENCE NSAEPEQSLA cQCLVRTPEV DDEAMEKFDK ALKALPMHIR LSFNPTQLEE DATA SEQUENCE QcRV 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.358 176.300 0.097 0.000 2.045 9 D CA 0.000 54.034 54.000 0.056 0.000 0.868 9 D CB 0.000 40.831 40.800 0.052 0.000 0.688 10 L N 1.137 122.421 121.223 0.101 0.000 2.453 10 L HA 0.421 4.761 4.340 -0.000 0.000 0.272 10 L C -0.279 176.697 176.870 0.177 0.000 1.182 10 L CA 0.549 55.492 54.840 0.171 0.000 0.858 10 L CB 0.719 42.863 42.059 0.142 0.000 1.120 10 L HN 0.121 nan 8.230 nan 0.000 0.474 11 D N 3.774 124.322 120.400 0.247 0.000 2.472 11 D HA 0.154 4.794 4.640 -0.000 0.000 0.234 11 D C 0.821 177.214 176.300 0.155 0.000 1.088 11 D CA -0.302 53.764 54.000 0.109 0.000 0.882 11 D CB 1.171 41.926 40.800 -0.075 0.000 1.037 11 D HN 0.433 nan 8.370 nan 0.000 0.520 12 V N 3.418 123.427 119.914 0.157 0.000 2.759 12 V HA -0.185 3.935 4.120 -0.000 0.000 0.256 12 V C 2.259 178.417 176.094 0.106 0.000 1.080 12 V CA 1.138 63.538 62.300 0.167 0.000 1.101 12 V CB -0.350 31.587 31.823 0.188 0.000 0.698 12 V HN 0.532 nan 8.190 nan 0.000 0.477 13 Q N 0.276 120.111 119.800 0.058 0.000 2.297 13 Q HA -0.082 4.257 4.340 -0.000 0.000 0.204 13 Q C 2.044 178.060 176.000 0.027 0.000 0.962 13 Q CA 0.917 56.737 55.803 0.028 0.000 0.879 13 Q CB -0.171 28.567 28.738 -0.000 0.000 0.947 13 Q HN 0.614 nan 8.270 nan 0.000 0.462 14 K N 0.755 121.157 120.400 0.004 0.000 2.418 14 K HA 0.009 4.329 4.320 -0.000 0.000 0.195 14 K C 1.798 178.567 176.600 0.283 0.000 1.035 14 K CA 0.574 56.850 56.287 -0.018 0.000 1.003 14 K CB 0.336 32.511 32.500 -0.541 0.000 0.793 14 K HN 0.111 nan 8.250 nan 0.000 0.494 15 V N -1.569 118.556 119.914 0.351 0.000 3.623 15 V HA 0.243 4.363 4.120 -0.000 0.000 0.271 15 V C 0.760 177.121 176.094 0.446 0.000 1.248 15 V CA -0.267 62.309 62.300 0.461 0.000 1.156 15 V CB -0.782 31.182 31.823 0.235 0.000 0.870 15 V HN 0.043 nan 8.190 nan 0.000 0.453 16 A N 0.529 123.495 122.820 0.244 0.000 2.483 16 A HA 0.616 4.936 4.320 -0.000 0.000 0.238 16 A C 1.099 178.773 177.584 0.150 0.000 1.070 16 A CA 0.960 53.097 52.037 0.167 0.000 0.770 16 A CB -0.624 18.421 19.000 0.075 0.000 1.008 16 A HN 2.095 nan 8.150 nan 0.000 0.497 17 G N 0.135 109.003 108.800 0.114 0.000 2.384 17 G HA2 0.122 4.082 3.960 -0.000 0.000 0.200 17 G HA3 0.122 4.082 3.960 -0.000 0.000 0.200 17 G C -0.153 174.735 174.900 -0.020 0.000 1.205 17 G CA -0.151 44.948 45.100 -0.001 0.000 1.116 17 G HN 1.260 nan 8.290 nan 0.000 0.547 18 T N 0.927 115.352 114.554 -0.215 0.000 2.799 18 T HA 0.611 4.961 4.350 -0.000 0.000 0.286 18 T C -0.824 173.624 174.700 -0.421 0.000 0.973 18 T CA 0.429 62.397 62.100 -0.221 0.000 1.035 18 T CB 0.688 69.436 68.868 -0.200 0.000 0.932 18 T HN 0.493 nan 8.240 nan 0.000 0.469 19 W N 1.518 122.680 121.300 -0.230 0.000 2.992 19 W HA 0.650 5.310 4.660 -0.000 0.000 0.342 19 W C -1.386 174.882 176.519 -0.419 0.000 1.176 19 W CA -0.950 56.295 57.345 -0.167 0.000 1.118 19 W CB 1.264 30.698 29.460 -0.043 0.000 1.457 19 W HN 0.506 nan 8.180 nan 0.000 0.573 20 Y N 0.311 120.812 120.300 0.335 0.000 2.406 20 Y HA 0.401 4.951 4.550 -0.000 0.000 0.340 20 Y C 0.023 176.050 175.900 0.212 0.000 0.975 20 Y CA -1.295 56.929 58.100 0.207 0.000 1.056 20 Y CB 2.108 40.648 38.460 0.134 0.000 1.210 20 Y HN 0.097 nan 8.280 nan 0.000 0.448 21 S N 4.021 119.901 115.700 0.301 0.000 2.414 21 S HA 0.141 4.611 4.470 -0.000 0.000 0.290 21 S C 1.002 175.762 174.600 0.266 0.000 1.160 21 S CA -0.488 57.844 58.200 0.221 0.000 1.069 21 S CB 0.376 63.658 63.200 0.138 0.000 1.012 21 S HN 0.756 nan 8.310 nan 0.000 0.510 22 L N 2.297 123.642 121.223 0.204 0.000 2.209 22 L HA 0.273 4.612 4.340 -0.000 0.000 0.207 22 L C 0.669 177.660 176.870 0.203 0.000 1.094 22 L CA 0.663 55.626 54.840 0.204 0.000 0.790 22 L CB -0.061 42.043 42.059 0.075 0.000 0.932 22 L HN 0.755 nan 8.230 nan 0.000 0.447 23 A N -0.343 122.485 122.820 0.012 0.000 2.605 23 A HA 0.666 4.986 4.320 -0.000 0.000 0.294 23 A C -1.184 176.277 177.584 -0.205 0.000 1.062 23 A CA -0.624 51.315 52.037 -0.164 0.000 0.682 23 A CB 1.443 20.235 19.000 -0.345 0.000 1.278 23 A HN 0.112 nan 8.150 nan 0.000 0.410 24 M N 0.271 119.877 119.600 0.010 0.000 2.569 24 M HA 0.828 5.308 4.480 -0.000 0.000 0.279 24 M C -0.537 175.867 176.300 0.173 0.000 1.253 24 M CA -0.625 54.737 55.300 0.103 0.000 0.867 24 M CB 2.429 35.059 32.600 0.050 0.000 1.727 24 M HN 1.602 nan 8.290 nan 0.000 0.467 25 A N 1.055 123.960 122.820 0.143 0.000 2.517 25 A HA 0.978 5.298 4.320 -0.000 0.000 0.297 25 A C -1.593 175.993 177.584 0.002 0.000 1.050 25 A CA -0.437 51.629 52.037 0.048 0.000 0.694 25 A CB 1.638 20.628 19.000 -0.017 0.000 1.277 25 A HN 1.162 nan 8.150 nan 0.000 0.400 26 A N 0.390 123.209 122.820 -0.001 0.000 2.387 26 A HA 0.787 5.107 4.320 -0.000 0.000 0.303 26 A C 1.065 178.656 177.584 0.012 0.000 1.145 26 A CA 0.207 52.245 52.037 0.002 0.000 0.801 26 A CB 0.793 19.803 19.000 0.017 0.000 1.342 26 A HN 1.871 nan 8.150 nan 0.000 0.440 27 S N -0.573 115.145 115.700 0.030 0.000 2.436 27 S HA 0.014 4.484 4.470 -0.000 0.000 0.228 27 S C 0.255 174.945 174.600 0.150 0.000 1.014 27 S CA 1.177 59.434 58.200 0.095 0.000 0.950 27 S CB -0.175 63.074 63.200 0.081 0.000 0.784 27 S HN 0.747 nan 8.310 nan 0.000 0.504 28 D N 0.148 120.594 120.400 0.078 0.000 2.408 28 D HA 0.440 5.080 4.640 -0.000 0.000 0.243 28 D C 0.708 177.035 176.300 0.045 0.000 1.075 28 D CA -0.769 53.261 54.000 0.050 0.000 0.832 28 D CB 0.875 41.692 40.800 0.029 0.000 1.162 28 D HN 0.063 nan 8.370 nan 0.000 0.515 29 I N 2.332 122.926 120.570 0.041 0.000 2.208 29 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 29 I C 2.285 178.420 176.117 0.031 0.000 1.097 29 I CA 1.403 62.725 61.300 0.038 0.000 1.363 29 I CB -0.135 37.882 38.000 0.028 0.000 1.051 29 I HN 0.484 nan 8.210 nan 0.000 0.413 30 S N 0.829 116.544 115.700 0.024 0.000 2.469 30 S HA -0.090 4.380 4.470 -0.000 0.000 0.238 30 S C 1.866 176.485 174.600 0.033 0.000 0.998 30 S CA 0.868 59.084 58.200 0.027 0.000 0.957 30 S CB -0.515 62.697 63.200 0.020 0.000 0.764 30 S HN 0.467 nan 8.310 nan 0.000 0.514 31 L N -0.560 120.682 121.223 0.032 0.000 2.313 31 L HA 0.204 4.544 4.340 -0.000 0.000 0.214 31 L C 1.619 178.511 176.870 0.037 0.000 1.119 31 L CA 0.408 55.268 54.840 0.034 0.000 0.809 31 L CB -0.074 42.003 42.059 0.030 0.000 0.933 31 L HN 0.338 nan 8.230 nan 0.000 0.449 32 L N -1.095 120.151 121.223 0.038 0.000 3.327 32 L HA 0.218 4.558 4.340 -0.000 0.000 0.299 32 L C 0.463 177.364 176.870 0.052 0.000 1.201 32 L CA 0.409 55.274 54.840 0.042 0.000 1.059 32 L CB -0.170 41.909 42.059 0.033 0.000 1.488 32 L HN 0.027 nan 8.230 nan 0.000 0.609 33 D N 0.455 120.883 120.400 0.046 0.000 2.347 33 D HA 0.687 5.327 4.640 -0.000 0.000 0.235 33 D C 0.480 176.813 176.300 0.056 0.000 1.149 33 D CA 0.573 54.600 54.000 0.045 0.000 0.850 33 D CB 0.575 41.395 40.800 0.034 0.000 1.061 33 D HN 0.641 nan 8.370 nan 0.000 0.487 34 A N 1.858 124.717 122.820 0.065 0.000 2.435 34 A HA -0.009 4.311 4.320 -0.000 0.000 0.686 34 A C 1.070 178.719 177.584 0.107 0.000 0.138 34 A CA -0.026 52.059 52.037 0.080 0.000 0.025 34 A CB -0.850 18.202 19.000 0.086 0.000 3.973 34 A HN 0.565 nan 8.150 nan 0.000 0.548 35 Q N 0.702 120.566 119.800 0.106 0.000 2.226 35 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 35 Q C 2.200 178.370 176.000 0.284 0.000 0.975 35 Q CA 2.074 57.963 55.803 0.144 0.000 0.866 35 Q CB -0.130 28.547 28.738 -0.101 0.000 0.915 35 Q HN 1.426 nan 8.270 nan 0.000 0.440 36 S N -0.911 114.943 115.700 0.256 0.000 2.575 36 S HA 0.306 4.776 4.470 -0.000 0.000 0.215 36 S C 0.867 175.552 174.600 0.141 0.000 0.966 36 S CA 0.046 58.378 58.200 0.221 0.000 0.911 36 S CB 0.135 63.446 63.200 0.185 0.000 0.780 36 S HN 0.266 nan 8.310 nan 0.000 0.514 37 A N 3.896 126.789 122.820 0.121 0.000 2.531 37 A HA 0.423 4.742 4.320 -0.000 0.000 0.236 37 A C -2.043 175.587 177.584 0.077 0.000 1.062 37 A CA -1.128 50.960 52.037 0.085 0.000 0.760 37 A CB -0.405 18.638 19.000 0.072 0.000 0.995 37 A HN 0.390 nan 8.150 nan 0.000 0.501 38 P HA 0.175 nan 4.420 nan 0.000 0.268 38 P C 0.642 177.968 177.300 0.044 0.000 1.205 38 P CA 0.313 63.444 63.100 0.052 0.000 0.771 38 P CB 0.565 32.290 31.700 0.042 0.000 0.858 39 L N -2.262 118.986 121.223 0.041 0.000 4.610 39 L HA -0.220 4.120 4.340 -0.000 0.000 0.397 39 L C 0.960 177.828 176.870 -0.003 0.000 0.806 39 L CA 0.648 55.504 54.840 0.027 0.000 2.169 39 L CB -1.387 40.687 42.059 0.025 0.000 1.402 39 L HN 0.453 nan 8.230 nan 0.000 0.603 40 R N 2.292 122.794 120.500 0.004 0.000 2.609 40 R HA 0.385 4.724 4.340 -0.000 0.000 0.271 40 R C -0.329 175.902 176.300 -0.115 0.000 1.403 40 R CA 0.242 56.307 56.100 -0.059 0.000 1.138 40 R CB 0.113 30.436 30.300 0.038 0.000 1.142 40 R HN 0.221 nan 8.270 nan 0.000 0.559 41 V N 0.964 120.750 119.914 -0.213 0.000 2.735 41 V HA 0.560 4.680 4.120 -0.000 0.000 0.310 41 V C -1.114 174.810 176.094 -0.283 0.000 1.061 41 V CA -1.181 61.047 62.300 -0.120 0.000 0.913 41 V CB 1.617 33.453 31.823 0.022 0.000 1.005 41 V HN 0.397 nan 8.190 nan 0.000 0.428 42 Y N 2.498 122.818 120.300 0.034 0.000 2.356 42 Y HA 0.628 5.178 4.550 -0.000 0.000 0.334 42 Y C 0.395 176.307 175.900 0.020 0.000 0.958 42 Y CA -1.078 57.025 58.100 0.004 0.000 1.196 42 Y CB 1.744 40.166 38.460 -0.064 0.000 1.137 42 Y HN 0.577 nan 8.280 nan 0.000 0.485 43 V N 3.877 123.881 119.914 0.150 0.000 2.763 43 V HA -0.054 4.066 4.120 -0.000 0.000 0.306 43 V C 0.683 176.804 176.094 0.045 0.000 1.059 43 V CA 0.506 62.858 62.300 0.087 0.000 1.138 43 V CB 0.975 32.845 31.823 0.078 0.000 0.940 43 V HN 0.926 nan 8.190 nan 0.000 0.489 44 E N 2.080 122.283 120.200 0.006 0.000 2.207 44 E HA 0.228 4.578 4.350 -0.000 0.000 0.197 44 E C 0.379 176.958 176.600 -0.035 0.000 0.914 44 E CA 0.116 56.484 56.400 -0.054 0.000 0.914 44 E CB 0.892 30.571 29.700 -0.035 0.000 0.893 44 E HN 0.788 nan 8.360 nan 0.000 0.479 45 E N 0.281 120.493 120.200 0.021 0.000 2.390 45 E HA 0.332 4.682 4.350 -0.000 0.000 0.277 45 E C -1.856 174.785 176.600 0.068 0.000 0.939 45 E CA -0.612 55.832 56.400 0.073 0.000 0.769 45 E CB 1.778 31.486 29.700 0.013 0.000 1.251 45 E HN -0.135 nan 8.360 nan 0.000 0.450 46 L N 2.681 123.990 121.223 0.145 0.000 2.341 46 L HA 0.468 4.808 4.340 -0.000 0.000 0.278 46 L C -0.808 176.078 176.870 0.028 0.000 1.005 46 L CA -0.424 54.428 54.840 0.021 0.000 0.818 46 L CB 1.359 43.416 42.059 -0.004 0.000 1.259 46 L HN 0.458 nan 8.230 nan 0.000 0.418 47 K N 5.034 125.413 120.400 -0.035 0.000 2.646 47 K HA 0.374 4.694 4.320 -0.000 0.000 0.210 47 K C -2.428 174.146 176.600 -0.043 0.000 1.020 47 K CA -1.499 54.774 56.287 -0.023 0.000 1.040 47 K CB 1.447 33.932 32.500 -0.024 0.000 1.253 47 K HN 0.312 nan 8.250 nan 0.000 0.532 48 P HA -0.037 nan 4.420 nan 0.000 0.271 48 P C -0.167 177.125 177.300 -0.014 0.000 1.244 48 P CA -0.075 63.007 63.100 -0.030 0.000 0.793 48 P CB 0.581 32.282 31.700 0.002 0.000 0.984 49 T N -4.377 110.177 114.554 -0.001 0.000 2.924 49 T HA 0.468 4.818 4.350 -0.000 0.000 0.291 49 T C -2.192 172.520 174.700 0.019 0.000 1.045 49 T CA -2.138 59.966 62.100 0.007 0.000 1.015 49 T CB 1.205 70.077 68.868 0.007 0.000 1.103 49 T HN 0.054 nan 8.240 nan 0.000 0.496 50 P HA 0.054 nan 4.420 nan 0.000 0.216 50 P C 1.628 178.942 177.300 0.023 0.000 1.150 50 P CA 1.081 64.190 63.100 0.016 0.000 0.837 50 P CB -0.329 31.377 31.700 0.010 0.000 0.786 51 G N -1.586 107.229 108.800 0.025 0.000 2.882 51 G HA2 0.201 4.161 3.960 -0.000 0.000 0.206 51 G HA3 0.201 4.161 3.960 -0.000 0.000 0.206 51 G C 1.091 176.021 174.900 0.050 0.000 1.155 51 G CA 0.473 45.592 45.100 0.031 0.000 0.800 51 G HN 0.453 nan 8.290 nan 0.000 0.524 52 G N -0.297 108.543 108.800 0.067 0.000 2.157 52 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.239 52 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.239 52 G C 0.050 175.066 174.900 0.195 0.000 0.982 52 G CA 0.116 45.288 45.100 0.118 0.000 0.650 52 G HN 0.465 nan 8.290 nan 0.000 0.527 53 D N -0.482 119.990 120.400 0.120 0.000 2.398 53 D HA 0.594 5.234 4.640 -0.000 0.000 0.247 53 D C 0.159 176.439 176.300 -0.033 0.000 1.227 53 D CA -0.005 54.053 54.000 0.097 0.000 0.980 53 D CB 1.654 42.483 40.800 0.049 0.000 1.106 53 D HN 0.297 nan 8.370 nan 0.000 0.493 54 L N 0.652 121.770 121.223 -0.175 0.000 2.504 54 L HA 0.196 4.536 4.340 -0.000 0.000 0.265 54 L C -0.670 176.056 176.870 -0.240 0.000 0.975 54 L CA -0.505 54.153 54.840 -0.303 0.000 0.864 54 L CB 1.544 43.187 42.059 -0.693 0.000 1.212 54 L HN 0.316 nan 8.230 nan 0.000 0.416 55 E N 4.201 124.309 120.200 -0.153 0.000 2.290 55 E HA 0.403 4.752 4.350 -0.000 0.000 0.277 55 E C -0.853 175.660 176.600 -0.145 0.000 1.035 55 E CA -0.368 55.959 56.400 -0.121 0.000 0.873 55 E CB 0.983 30.640 29.700 -0.072 0.000 1.029 55 E HN 0.602 nan 8.360 nan 0.000 0.419 56 I N 4.910 125.389 120.570 -0.152 0.000 2.406 56 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 56 I C -1.730 174.330 176.117 -0.096 0.000 0.999 56 I CA -0.574 60.628 61.300 -0.164 0.000 1.124 56 I CB 0.950 38.792 38.000 -0.262 0.000 1.289 56 I HN 0.517 nan 8.210 nan 0.000 0.441 57 L N 8.161 129.343 121.223 -0.068 0.000 2.287 57 L HA 0.586 4.926 4.340 -0.000 0.000 0.287 57 L C -0.917 175.943 176.870 -0.017 0.000 1.022 57 L CA -0.819 54.000 54.840 -0.034 0.000 0.814 57 L CB 1.375 43.420 42.059 -0.025 0.000 1.217 57 L HN 0.673 nan 8.230 nan 0.000 0.420 58 L N 2.159 123.384 121.223 0.004 0.000 2.389 58 L HA 0.688 5.028 4.340 -0.000 0.000 0.249 58 L C -1.018 175.890 176.870 0.064 0.000 1.083 58 L CA -0.815 54.049 54.840 0.040 0.000 0.876 58 L CB 1.649 43.735 42.059 0.045 0.000 1.489 58 L HN 0.442 nan 8.230 nan 0.000 0.412 59 Q N -0.308 119.563 119.800 0.118 0.000 2.397 59 Q HA 0.662 5.002 4.340 -0.000 0.000 0.275 59 Q C -1.394 174.738 176.000 0.220 0.000 1.090 59 Q CA -0.878 55.008 55.803 0.139 0.000 0.809 59 Q CB 3.190 32.003 28.738 0.125 0.000 1.362 59 Q HN 0.499 nan 8.270 nan 0.000 0.431 60 K N 0.983 121.494 120.400 0.185 0.000 2.316 60 K HA 0.261 4.581 4.320 -0.000 0.000 0.251 60 K C -1.308 175.450 176.600 0.263 0.000 0.934 60 K CA -0.695 55.731 56.287 0.231 0.000 0.802 60 K CB 1.667 34.252 32.500 0.142 0.000 1.171 60 K HN 0.658 nan 8.250 nan 0.000 0.426 61 W N 4.445 125.812 121.300 0.112 0.000 2.659 61 W HA 0.055 4.715 4.660 -0.000 0.000 0.342 61 W C -0.864 175.686 176.519 0.052 0.000 1.287 61 W CA 0.445 57.829 57.345 0.065 0.000 1.460 61 W CB 0.260 29.767 29.460 0.078 0.000 1.503 61 W HN 0.564 nan 8.180 nan 0.000 0.483 62 E N 4.850 124.901 120.200 -0.248 0.000 2.241 62 E HA 0.107 4.457 4.350 -0.000 0.000 0.263 62 E C -0.214 176.129 176.600 -0.429 0.000 0.882 62 E CA -0.437 55.809 56.400 -0.257 0.000 0.769 62 E CB 0.777 30.416 29.700 -0.103 0.000 1.185 62 E HN 0.382 nan 8.360 nan 0.000 0.415 63 N N 2.636 121.083 118.700 -0.422 0.000 2.780 63 N HA -0.172 4.568 4.740 -0.000 0.000 0.247 63 N C 0.446 175.641 175.510 -0.524 0.000 1.076 63 N CA 1.121 53.959 53.050 -0.354 0.000 0.688 63 N CB -1.395 36.961 38.487 -0.218 0.000 0.957 63 N HN 0.966 nan 8.380 nan 0.000 0.551 64 G N -1.084 107.185 108.800 -0.886 0.000 2.187 64 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.261 64 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.261 64 G C 0.094 174.252 174.900 -1.238 0.000 1.000 64 G CA 1.391 45.906 45.100 -0.974 0.000 0.718 64 G HN 0.633 nan 8.290 nan 0.000 0.519 65 K N -1.865 117.744 120.400 -1.318 0.000 2.548 65 K HA 0.471 4.791 4.320 -0.000 0.000 0.282 65 K C -0.636 175.776 176.600 -0.313 0.000 1.006 65 K CA -0.703 55.244 56.287 -0.568 0.000 0.892 65 K CB 1.569 33.915 32.500 -0.256 0.000 1.499 65 K HN 0.068 nan 8.250 nan 0.000 0.433 66 c N 2.300 120.894 118.600 -0.009 0.000 2.373 66 c HA 0.548 5.118 4.570 -0.000 0.000 0.354 66 c C 0.423 174.517 174.090 0.006 0.000 1.249 66 c CA -0.573 55.797 56.329 0.068 0.000 1.784 66 c CB -0.593 41.976 42.510 0.098 0.000 2.408 66 c HN 0.630 nan 8.230 nan 0.000 0.542 67 A N 4.109 126.934 122.820 0.009 0.000 2.292 67 A HA 0.500 4.820 4.320 -0.000 0.000 0.319 67 A C -0.249 177.349 177.584 0.024 0.000 1.206 67 A CA -0.291 51.745 52.037 -0.002 0.000 0.835 67 A CB 0.485 19.473 19.000 -0.021 0.000 1.164 67 A HN 0.866 nan 8.150 nan 0.000 0.505 68 Q N 1.529 121.336 119.800 0.013 0.000 2.288 68 Q HA 0.269 4.609 4.340 -0.000 0.000 0.254 68 Q C -0.719 175.288 176.000 0.012 0.000 0.932 68 Q CA 0.079 55.891 55.803 0.016 0.000 0.902 68 Q CB 0.911 29.652 28.738 0.006 0.000 1.203 68 Q HN 0.639 nan 8.270 nan 0.000 0.415 69 K N 3.184 123.593 120.400 0.016 0.000 2.345 69 K HA 0.416 4.736 4.320 -0.000 0.000 0.255 69 K C -0.961 175.638 176.600 -0.003 0.000 0.934 69 K CA -0.793 55.499 56.287 0.008 0.000 0.801 69 K CB 2.012 34.522 32.500 0.016 0.000 1.137 69 K HN 0.255 nan 8.250 nan 0.000 0.424 70 K N 2.511 122.906 120.400 -0.009 0.000 2.213 70 K HA 0.464 4.784 4.320 -0.000 0.000 0.270 70 K C -0.819 175.767 176.600 -0.023 0.000 1.002 70 K CA -0.250 56.026 56.287 -0.019 0.000 0.868 70 K CB 0.787 33.277 32.500 -0.016 0.000 1.093 70 K HN 0.498 nan 8.250 nan 0.000 0.454 71 I N 5.691 126.238 120.570 -0.038 0.000 2.500 71 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 71 I C -1.009 175.069 176.117 -0.064 0.000 1.063 71 I CA -0.821 60.453 61.300 -0.044 0.000 1.062 71 I CB 1.530 39.500 38.000 -0.050 0.000 1.223 71 I HN 0.440 nan 8.210 nan 0.000 0.435 72 I N 5.727 126.270 120.570 -0.046 0.000 2.342 72 I HA 0.508 4.678 4.170 -0.000 0.000 0.291 72 I C 0.528 176.617 176.117 -0.046 0.000 1.010 72 I CA -0.035 61.235 61.300 -0.050 0.000 1.308 72 I CB 1.369 39.355 38.000 -0.023 0.000 1.400 72 I HN 0.565 nan 8.210 nan 0.000 0.488 73 A N 6.198 128.968 122.820 -0.083 0.000 2.316 73 A HA 0.516 4.836 4.320 -0.000 0.000 0.324 73 A C -0.145 177.490 177.584 0.086 0.000 1.375 73 A CA -0.688 51.321 52.037 -0.047 0.000 0.882 73 A CB -0.003 18.855 19.000 -0.237 0.000 1.152 73 A HN 0.744 nan 8.150 nan 0.000 0.512 74 E N 2.112 122.398 120.200 0.144 0.000 2.331 74 E HA 0.295 4.645 4.350 -0.000 0.000 0.272 74 E C -0.194 176.552 176.600 0.243 0.000 1.036 74 E CA -0.728 55.767 56.400 0.160 0.000 0.864 74 E CB 0.989 30.738 29.700 0.082 0.000 1.035 74 E HN 0.712 nan 8.360 nan 0.000 0.408 75 K N 0.614 121.135 120.400 0.201 0.000 2.219 75 K HA 0.234 4.554 4.320 -0.000 0.000 0.258 75 K C 0.071 176.648 176.600 -0.039 0.000 1.008 75 K CA -0.447 55.876 56.287 0.059 0.000 0.928 75 K CB 0.767 33.296 32.500 0.048 0.000 0.983 75 K HN 0.612 nan 8.250 nan 0.000 0.484 76 T N -3.286 111.180 114.554 -0.147 0.000 2.693 76 T HA 0.409 4.759 4.350 -0.000 0.000 0.278 76 T C 1.249 175.884 174.700 -0.109 0.000 0.994 76 T CA -0.205 61.831 62.100 -0.106 0.000 1.033 76 T CB 0.892 69.694 68.868 -0.111 0.000 1.342 76 T HN 0.618 nan 8.240 nan 0.000 0.538 77 E N -0.248 119.905 120.200 -0.078 0.000 2.333 77 E HA 0.141 4.491 4.350 -0.000 0.000 0.198 77 E C 0.838 177.390 176.600 -0.080 0.000 1.007 77 E CA 0.866 57.228 56.400 -0.064 0.000 0.845 77 E CB -0.556 29.118 29.700 -0.043 0.000 0.766 77 E HN 0.575 nan 8.360 nan 0.000 0.507 78 I N 0.197 120.697 120.570 -0.116 0.000 2.362 78 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 78 I C -2.022 173.973 176.117 -0.204 0.000 0.994 78 I CA -3.169 58.057 61.300 -0.123 0.000 1.158 78 I CB 1.332 39.269 38.000 -0.105 0.000 1.315 78 I HN -0.172 nan 8.210 nan 0.000 0.451 79 P HA -0.099 nan 4.420 nan 0.000 0.218 79 P C 1.003 178.132 177.300 -0.286 0.000 1.148 79 P CA 1.183 64.177 63.100 -0.176 0.000 0.822 79 P CB 0.484 32.152 31.700 -0.054 0.000 0.784 80 A N -1.445 121.255 122.820 -0.200 0.000 2.379 80 A HA 0.287 4.607 4.320 -0.000 0.000 0.236 80 A C 0.368 177.853 177.584 -0.164 0.000 1.272 80 A CA 0.091 52.064 52.037 -0.106 0.000 0.886 80 A CB -0.072 18.929 19.000 0.001 0.000 0.962 80 A HN 0.016 nan 8.150 nan 0.000 0.504 81 V N 0.395 120.072 119.914 -0.395 0.000 2.487 81 V HA 0.586 4.706 4.120 -0.000 0.000 0.298 81 V C -1.076 174.690 176.094 -0.546 0.000 1.028 81 V CA -0.500 61.635 62.300 -0.275 0.000 0.860 81 V CB 1.136 32.874 31.823 -0.142 0.000 0.991 81 V HN 0.338 nan 8.190 nan 0.000 0.427 82 F N 2.534 122.482 119.950 -0.004 0.000 2.561 82 F HA 0.599 5.125 4.527 -0.000 0.000 0.321 82 F C 0.354 176.150 175.800 -0.005 0.000 1.065 82 F CA -0.974 57.019 58.000 -0.012 0.000 0.934 82 F CB 1.915 40.896 39.000 -0.031 0.000 1.215 82 F HN 0.186 nan 8.300 nan 0.000 0.471 83 K N 3.656 124.154 120.400 0.163 0.000 2.183 83 K HA 0.670 4.990 4.320 -0.000 0.000 0.274 83 K C -0.687 175.967 176.600 0.089 0.000 1.009 83 K CA -0.435 55.909 56.287 0.096 0.000 0.888 83 K CB 1.969 34.503 32.500 0.056 0.000 1.078 83 K HN 0.703 nan 8.250 nan 0.000 0.459 84 I N -1.809 118.801 120.570 0.065 0.000 3.108 84 I HA 0.491 4.661 4.170 -0.000 0.000 0.312 84 I C -0.706 175.431 176.117 0.033 0.000 1.095 84 I CA -0.806 60.519 61.300 0.041 0.000 1.000 84 I CB 2.266 40.285 38.000 0.031 0.000 1.229 84 I HN 0.284 nan 8.210 nan 0.000 0.454 85 D N 2.475 122.889 120.400 0.023 0.000 2.621 85 D HA 0.717 5.357 4.640 -0.000 0.000 0.274 85 D C -1.175 175.135 176.300 0.017 0.000 1.215 85 D CA 0.018 54.031 54.000 0.021 0.000 0.810 85 D CB 1.042 41.853 40.800 0.018 0.000 1.248 85 D HN 1.040 nan 8.370 nan 0.000 0.517 86 A N 1.255 124.087 122.820 0.021 0.000 2.612 86 A HA 0.571 4.891 4.320 -0.000 0.000 0.293 86 A C 0.032 177.633 177.584 0.028 0.000 1.075 86 A CA -0.642 51.406 52.037 0.020 0.000 0.680 86 A CB 0.572 19.579 19.000 0.013 0.000 1.279 86 A HN 0.439 nan 8.150 nan 0.000 0.411 87 L N 0.480 121.720 121.223 0.029 0.000 3.737 87 L HA -0.322 4.018 4.340 -0.000 0.000 0.418 87 L C 0.517 177.407 176.870 0.034 0.000 1.216 87 L CA 0.886 55.747 54.840 0.034 0.000 0.915 87 L CB -2.053 40.032 42.059 0.043 0.000 1.834 87 L HN 1.008 nan 8.230 nan 0.000 0.943 88 N N -1.646 117.071 118.700 0.028 0.000 2.678 88 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 88 N C 0.193 175.721 175.510 0.030 0.000 1.119 88 N CA 1.062 54.128 53.050 0.027 0.000 0.718 88 N CB -0.332 38.170 38.487 0.025 0.000 1.060 88 N HN 0.593 nan 8.380 nan 0.000 0.552 89 E N -0.072 120.150 120.200 0.035 0.000 2.249 89 E HA 0.339 4.689 4.350 -0.000 0.000 0.263 89 E C 0.797 177.422 176.600 0.041 0.000 0.950 89 E CA -0.486 55.939 56.400 0.042 0.000 0.827 89 E CB 1.194 30.927 29.700 0.056 0.000 1.220 89 E HN 0.434 nan 8.360 nan 0.000 0.411 90 N N -0.972 117.755 118.700 0.045 0.000 2.075 90 N HA 0.035 4.775 4.740 -0.000 0.000 0.226 90 N C -0.512 175.031 175.510 0.055 0.000 1.343 90 N CA 0.002 53.079 53.050 0.044 0.000 0.881 90 N CB 0.751 39.258 38.487 0.033 0.000 1.100 90 N HN 0.077 nan 8.380 nan 0.000 0.495 91 K N 0.607 121.046 120.400 0.066 0.000 2.316 91 K HA 0.603 4.923 4.320 -0.000 0.000 0.251 91 K C -1.250 175.422 176.600 0.120 0.000 0.934 91 K CA -0.911 55.426 56.287 0.085 0.000 0.802 91 K CB 3.306 35.845 32.500 0.066 0.000 1.171 91 K HN -0.197 nan 8.250 nan 0.000 0.426 92 V N 3.717 123.728 119.914 0.162 0.000 2.409 92 V HA 0.294 4.414 4.120 -0.000 0.000 0.291 92 V C -0.980 175.261 176.094 0.245 0.000 1.020 92 V CA -0.974 61.450 62.300 0.208 0.000 0.848 92 V CB 1.469 33.369 31.823 0.129 0.000 0.990 92 V HN 0.489 nan 8.190 nan 0.000 0.430 93 L N 6.109 127.470 121.223 0.231 0.000 2.298 93 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 93 L C -0.012 176.995 176.870 0.228 0.000 1.013 93 L CA -0.674 54.278 54.840 0.187 0.000 0.824 93 L CB 1.229 43.357 42.059 0.114 0.000 1.221 93 L HN 0.305 nan 8.230 nan 0.000 0.418 94 V N 5.008 125.049 119.914 0.213 0.000 2.439 94 V HA 0.042 4.162 4.120 -0.000 0.000 0.271 94 V C 1.396 177.559 176.094 0.116 0.000 1.040 94 V CA -0.199 62.203 62.300 0.171 0.000 1.002 94 V CB 1.418 33.327 31.823 0.144 0.000 1.000 94 V HN 0.567 nan 8.190 nan 0.000 0.477 95 L N 3.142 124.434 121.223 0.115 0.000 2.209 95 L HA 0.303 4.643 4.340 -0.000 0.000 0.207 95 L C 0.654 177.567 176.870 0.072 0.000 1.094 95 L CA 1.242 56.133 54.840 0.086 0.000 0.790 95 L CB -0.458 41.656 42.059 0.091 0.000 0.932 95 L HN 0.872 nan 8.230 nan 0.000 0.447 96 D N -2.873 117.566 120.400 0.065 0.000 2.751 96 D HA 0.383 5.023 4.640 -0.000 0.000 0.236 96 D C -1.080 175.163 176.300 -0.096 0.000 1.196 96 D CA -0.167 53.857 54.000 0.041 0.000 0.741 96 D CB 1.260 42.166 40.800 0.177 0.000 1.474 96 D HN -0.157 nan 8.370 nan 0.000 0.452 97 T N 0.542 114.890 114.554 -0.344 0.000 2.893 97 T HA 0.433 4.783 4.350 -0.000 0.000 0.337 97 T C -1.481 172.687 174.700 -0.886 0.000 1.587 97 T CA -0.363 61.282 62.100 -0.759 0.000 1.066 97 T CB 1.091 69.587 68.868 -0.620 0.000 1.414 97 T HN 0.394 nan 8.240 nan 0.000 0.488 98 D N 1.546 121.378 120.400 -0.946 0.000 2.501 98 D HA 0.174 4.814 4.640 -0.000 0.000 0.224 98 D C 0.749 176.957 176.300 -0.153 0.000 1.202 98 D CA -0.210 53.525 54.000 -0.442 0.000 0.829 98 D CB -0.462 40.253 40.800 -0.141 0.000 1.023 98 D HN 0.677 nan 8.370 nan 0.000 0.499 99 Y N 0.350 120.649 120.300 -0.001 0.000 2.902 99 Y HA -0.411 4.139 4.550 -0.000 0.000 0.486 99 Y C 1.685 177.631 175.900 0.078 0.000 1.163 99 Y CA 1.914 60.087 58.100 0.123 0.000 2.765 99 Y CB -1.413 37.088 38.460 0.068 0.000 0.870 99 Y HN 0.155 nan 8.280 nan 0.000 0.536 100 K N -0.147 120.345 120.400 0.155 0.000 2.323 100 K HA 0.195 4.515 4.320 -0.000 0.000 0.197 100 K C 2.172 178.780 176.600 0.012 0.000 1.043 100 K CA 1.192 57.512 56.287 0.055 0.000 0.997 100 K CB 0.082 32.628 32.500 0.075 0.000 0.807 100 K HN 0.522 nan 8.250 nan 0.000 0.497 101 K N 0.390 120.843 120.400 0.089 0.000 2.509 101 K HA 0.131 4.451 4.320 -0.000 0.000 0.205 101 K C 0.323 177.130 176.600 0.345 0.000 1.336 101 K CA 0.502 56.891 56.287 0.169 0.000 0.912 101 K CB 0.007 32.653 32.500 0.242 0.000 1.568 101 K HN 0.253 nan 8.250 nan 0.000 0.475 102 Y N -1.639 118.838 120.300 0.294 0.000 2.605 102 Y HA 0.796 5.346 4.550 -0.000 0.000 0.343 102 Y C -0.863 175.214 175.900 0.294 0.000 1.036 102 Y CA -2.225 56.092 58.100 0.362 0.000 1.065 102 Y CB 1.614 40.178 38.460 0.174 0.000 1.288 102 Y HN 0.123 nan 8.280 nan 0.000 0.481 103 L N 3.494 124.805 121.223 0.147 0.000 2.516 103 L HA 0.544 4.884 4.340 -0.000 0.000 0.267 103 L C -1.959 174.954 176.870 0.072 0.000 0.957 103 L CA -0.567 54.174 54.840 -0.164 0.000 0.860 103 L CB 1.599 43.242 42.059 -0.693 0.000 1.265 103 L HN 0.801 nan 8.230 nan 0.000 0.403 104 L N 5.177 126.503 121.223 0.171 0.000 2.325 104 L HA 0.662 5.002 4.340 -0.000 0.000 0.279 104 L C -0.510 176.494 176.870 0.223 0.000 1.054 104 L CA -0.579 54.393 54.840 0.220 0.000 0.804 104 L CB 1.361 43.590 42.059 0.283 0.000 1.200 104 L HN 0.663 nan 8.230 nan 0.000 0.436 105 F N 0.737 120.728 119.950 0.068 0.000 2.779 105 F HA 0.796 5.323 4.527 -0.000 0.000 0.316 105 F C -1.267 174.573 175.800 0.066 0.000 1.164 105 F CA -0.983 57.037 58.000 0.032 0.000 0.924 105 F CB 1.327 40.300 39.000 -0.044 0.000 1.348 105 F HN 0.453 nan 8.300 nan 0.000 0.467 106 c N 1.737 120.444 118.600 0.179 0.000 3.318 106 c HA 0.876 5.445 4.570 -0.000 0.000 0.322 106 c C -0.805 173.436 174.090 0.252 0.000 1.398 106 c CA -0.883 55.452 56.329 0.010 0.000 1.339 106 c CB 2.015 44.539 42.510 0.023 0.000 1.668 106 c HN 1.064 nan 8.230 nan 0.000 0.462 107 M N 1.231 120.913 119.600 0.136 0.000 2.520 107 M HA 0.888 5.368 4.480 -0.000 0.000 0.283 107 M C -1.557 174.795 176.300 0.087 0.000 1.237 107 M CA -0.254 55.144 55.300 0.164 0.000 0.885 107 M CB 2.526 35.255 32.600 0.215 0.000 1.727 107 M HN 0.895 nan 8.290 nan 0.000 0.468 108 E N 0.736 120.983 120.200 0.077 0.000 2.392 108 E HA 0.311 4.661 4.350 -0.000 0.000 0.281 108 E C -2.001 174.627 176.600 0.047 0.000 1.088 108 E CA -1.007 55.424 56.400 0.051 0.000 0.850 108 E CB 1.292 31.016 29.700 0.041 0.000 1.267 108 E HN 0.729 nan 8.360 nan 0.000 0.438 109 N N 1.265 119.987 118.700 0.036 0.000 2.420 109 N HA 0.049 4.789 4.740 -0.000 0.000 0.249 109 N C 0.650 176.175 175.510 0.025 0.000 1.033 109 N CA 0.394 53.462 53.050 0.030 0.000 0.944 109 N CB 1.422 39.925 38.487 0.026 0.000 1.113 109 N HN 0.619 nan 8.380 nan 0.000 0.502 110 S N 2.699 118.413 115.700 0.024 0.000 2.440 110 S HA -0.192 4.278 4.470 -0.000 0.000 0.240 110 S C 1.812 176.421 174.600 0.015 0.000 1.014 110 S CA 1.006 59.217 58.200 0.019 0.000 0.980 110 S CB -0.168 63.043 63.200 0.017 0.000 0.775 110 S HN 0.589 nan 8.310 nan 0.000 0.499 111 A N 1.997 124.826 122.820 0.015 0.000 2.067 111 A HA 0.013 4.332 4.320 -0.000 0.000 0.219 111 A C 1.147 178.738 177.584 0.012 0.000 1.158 111 A CA 1.019 53.064 52.037 0.012 0.000 0.661 111 A CB -0.324 18.684 19.000 0.012 0.000 0.801 111 A HN 0.871 nan 8.150 nan 0.000 0.452 112 E N -2.362 117.846 120.200 0.013 0.000 2.956 112 E HA 0.202 4.552 4.350 -0.000 0.000 0.353 112 E C -2.639 173.969 176.600 0.015 0.000 1.131 112 E CA -1.495 54.913 56.400 0.013 0.000 0.851 112 E CB 0.303 30.010 29.700 0.012 0.000 1.500 112 E HN 0.067 nan 8.360 nan 0.000 0.384 113 P HA -0.231 nan 4.420 nan 0.000 0.216 113 P C 1.071 178.379 177.300 0.014 0.000 1.153 113 P CA 1.288 64.397 63.100 0.015 0.000 0.858 113 P CB 0.328 32.035 31.700 0.012 0.000 0.789 114 E N -0.284 119.924 120.200 0.013 0.000 2.023 114 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 114 E C 2.066 178.680 176.600 0.023 0.000 1.003 114 E CA 1.169 57.578 56.400 0.016 0.000 0.809 114 E CB -0.470 29.242 29.700 0.020 0.000 0.755 114 E HN 0.415 nan 8.360 nan 0.000 0.449 115 Q N -0.174 119.640 119.800 0.023 0.000 2.488 115 Q HA -0.009 4.331 4.340 -0.000 0.000 0.211 115 Q C 1.246 177.261 176.000 0.024 0.000 0.967 115 Q CA 0.685 56.503 55.803 0.024 0.000 0.926 115 Q CB 0.375 29.123 28.738 0.017 0.000 0.992 115 Q HN 0.062 nan 8.270 nan 0.000 0.506 116 S N -0.098 115.615 115.700 0.023 0.000 2.603 116 S HA 0.135 4.604 4.470 -0.000 0.000 0.232 116 S C -0.018 174.596 174.600 0.023 0.000 1.016 116 S CA -0.448 57.767 58.200 0.024 0.000 0.976 116 S CB 0.430 63.645 63.200 0.025 0.000 0.921 116 S HN 0.160 nan 8.310 nan 0.000 0.516 117 L N 3.075 124.308 121.223 0.017 0.000 2.360 117 L HA 0.638 4.978 4.340 -0.000 0.000 0.276 117 L C -0.221 176.647 176.870 -0.004 0.000 1.121 117 L CA 0.095 54.939 54.840 0.007 0.000 0.845 117 L CB 0.323 42.380 42.059 -0.004 0.000 1.143 117 L HN 0.165 nan 8.230 nan 0.000 0.452 118 A N 4.560 127.372 122.820 -0.013 0.000 2.449 118 A HA 0.799 5.119 4.320 -0.000 0.000 0.302 118 A C -1.174 176.349 177.584 -0.101 0.000 1.048 118 A CA -0.565 51.448 52.037 -0.039 0.000 0.708 118 A CB 1.254 20.239 19.000 -0.024 0.000 1.274 118 A HN 0.745 nan 8.150 nan 0.000 0.410 119 c N 0.453 118.989 118.600 -0.105 0.000 2.802 119 c HA 0.830 5.399 4.570 -0.000 0.000 0.307 119 c C -0.410 173.637 174.090 -0.072 0.000 1.222 119 c CA -0.530 55.703 56.329 -0.160 0.000 1.580 119 c CB 1.755 44.231 42.510 -0.056 0.000 2.119 119 c HN 0.918 nan 8.230 nan 0.000 0.479 120 Q N 0.080 119.689 119.800 -0.319 0.000 2.389 120 Q HA 0.418 4.758 4.340 -0.000 0.000 0.277 120 Q C -1.254 174.514 176.000 -0.386 0.000 1.082 120 Q CA -0.394 55.198 55.803 -0.352 0.000 0.810 120 Q CB 2.418 30.872 28.738 -0.473 0.000 1.374 120 Q HN 0.836 nan 8.270 nan 0.000 0.422 121 C N 4.005 122.734 119.300 -0.952 0.000 2.394 121 C HA 0.541 5.001 4.460 -0.000 0.000 0.362 121 C C -0.318 174.585 174.990 -0.145 0.000 1.268 121 C CA -0.302 58.380 59.018 -0.561 0.000 1.828 121 C CB -1.115 26.101 27.740 -0.872 0.000 2.442 121 C HN 0.627 nan 8.230 nan 0.000 0.549 122 L N 7.088 128.351 121.223 0.067 0.000 2.331 122 L HA 0.827 5.167 4.340 -0.000 0.000 0.275 122 L C 0.007 177.155 176.870 0.463 0.000 1.022 122 L CA -0.560 54.427 54.840 0.246 0.000 0.812 122 L CB 1.518 43.651 42.059 0.125 0.000 1.257 122 L HN 0.583 nan 8.230 nan 0.000 0.435 123 V N -0.942 119.310 119.914 0.564 0.000 3.040 123 V HA 0.548 4.668 4.120 -0.000 0.000 0.312 123 V C 0.489 176.829 176.094 0.410 0.000 1.115 123 V CA -0.960 61.634 62.300 0.489 0.000 0.998 123 V CB 2.258 34.242 31.823 0.267 0.000 1.042 123 V HN 0.656 nan 8.190 nan 0.000 0.433 124 R N 0.890 121.429 120.500 0.066 0.000 2.153 124 R HA 0.136 4.476 4.340 -0.000 0.000 0.218 124 R C 0.896 177.252 176.300 0.092 0.000 1.072 124 R CA 1.331 57.310 56.100 -0.201 0.000 0.990 124 R CB -0.260 29.832 30.300 -0.346 0.000 0.889 124 R HN 1.013 nan 8.270 nan 0.000 0.452 125 T N -1.202 113.402 114.554 0.082 0.000 2.907 125 T HA 0.409 4.759 4.350 -0.000 0.000 0.292 125 T C -2.748 171.763 174.700 -0.315 0.000 1.043 125 T CA -2.173 59.893 62.100 -0.057 0.000 1.003 125 T CB 3.075 71.906 68.868 -0.061 0.000 1.084 125 T HN -0.140 nan 8.240 nan 0.000 0.483 126 P HA 0.372 nan 4.420 nan 0.000 0.230 126 P C -0.748 176.389 177.300 -0.272 0.000 1.791 126 P CA 0.028 62.721 63.100 -0.679 0.000 1.020 126 P CB -0.233 30.979 31.700 -0.814 0.000 1.977 127 E N -0.209 119.897 120.200 -0.156 0.000 2.343 127 E HA 0.241 4.591 4.350 -0.000 0.000 0.278 127 E C -0.947 175.638 176.600 -0.026 0.000 0.910 127 E CA -1.240 55.116 56.400 -0.073 0.000 0.757 127 E CB 3.221 32.887 29.700 -0.056 0.000 1.218 127 E HN -0.085 nan 8.360 nan 0.000 0.435 128 V N 2.594 122.501 119.914 -0.010 0.000 2.540 128 V HA -0.016 4.104 4.120 -0.000 0.000 0.297 128 V C -0.457 175.641 176.094 0.006 0.000 1.024 128 V CA 0.796 63.099 62.300 0.005 0.000 1.105 128 V CB 0.783 32.607 31.823 0.003 0.000 0.938 128 V HN 0.598 nan 8.190 nan 0.000 0.482 129 D N 5.024 125.433 120.400 0.015 0.000 2.441 129 D HA 0.201 4.841 4.640 -0.000 0.000 0.231 129 D C 0.442 176.740 176.300 -0.004 0.000 1.073 129 D CA -0.436 53.574 54.000 0.016 0.000 0.850 129 D CB 1.555 42.384 40.800 0.047 0.000 1.062 129 D HN 0.602 nan 8.370 nan 0.000 0.524 130 D N 2.951 123.347 120.400 -0.008 0.000 2.117 130 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 130 D C 1.418 177.697 176.300 -0.034 0.000 0.987 130 D CA 1.031 55.021 54.000 -0.015 0.000 0.829 130 D CB 0.361 41.154 40.800 -0.011 0.000 0.961 130 D HN 0.637 nan 8.370 nan 0.000 0.460 131 E N 0.683 120.856 120.200 -0.044 0.000 2.070 131 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 131 E C 2.103 178.598 176.600 -0.176 0.000 1.004 131 E CA 1.239 57.586 56.400 -0.087 0.000 0.805 131 E CB -0.071 29.585 29.700 -0.073 0.000 0.744 131 E HN 0.211 nan 8.360 nan 0.000 0.451 132 A N 0.908 123.620 122.820 -0.181 0.000 1.902 132 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 132 A C 2.140 179.657 177.584 -0.112 0.000 1.181 132 A CA 1.358 53.239 52.037 -0.260 0.000 0.623 132 A CB -0.317 18.634 19.000 -0.081 0.000 0.818 132 A HN 0.144 nan 8.150 nan 0.000 0.443 133 M N -0.643 118.936 119.600 -0.034 0.000 2.175 133 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 133 M C 2.450 178.784 176.300 0.057 0.000 1.063 133 M CA 1.908 57.237 55.300 0.049 0.000 1.119 133 M CB -1.507 31.111 32.600 0.030 0.000 1.377 133 M HN 0.691 nan 8.290 nan 0.000 0.415 134 E N 1.073 121.268 120.200 -0.008 0.000 2.077 134 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 134 E C 2.020 178.605 176.600 -0.025 0.000 0.989 134 E CA 1.851 58.239 56.400 -0.019 0.000 0.800 134 E CB -0.694 28.985 29.700 -0.035 0.000 0.746 134 E HN 0.609 nan 8.360 nan 0.000 0.452 135 K N -1.252 119.115 120.400 -0.055 0.000 2.026 135 K HA 0.001 4.320 4.320 -0.000 0.000 0.208 135 K C 2.033 178.648 176.600 0.026 0.000 1.048 135 K CA 1.313 57.569 56.287 -0.052 0.000 0.929 135 K CB -0.354 32.042 32.500 -0.174 0.000 0.713 135 K HN 0.352 nan 8.250 nan 0.000 0.439 136 F N 2.551 122.446 119.950 -0.091 0.000 2.091 136 F HA -0.320 4.207 4.527 -0.000 0.000 0.299 136 F C 2.318 178.083 175.800 -0.059 0.000 1.103 136 F CA 2.304 60.269 58.000 -0.059 0.000 1.228 136 F CB -0.886 38.083 39.000 -0.051 0.000 0.984 136 F HN 0.276 nan 8.300 nan 0.000 0.477 137 D N -0.384 119.986 120.400 -0.050 0.000 2.144 137 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 137 D C 2.199 178.410 176.300 -0.149 0.000 0.978 137 D CA 2.210 56.130 54.000 -0.134 0.000 0.833 137 D CB -0.921 39.851 40.800 -0.046 0.000 0.961 137 D HN 0.452 nan 8.370 nan 0.000 0.470 138 K N 0.233 120.573 120.400 -0.100 0.000 2.057 138 K HA 0.449 4.769 4.320 -0.000 0.000 0.206 138 K C 2.722 179.258 176.600 -0.106 0.000 1.050 138 K CA 1.543 57.779 56.287 -0.084 0.000 0.935 138 K CB -1.018 31.452 32.500 -0.050 0.000 0.715 138 K HN 0.735 nan 8.250 nan 0.000 0.439 139 A N 0.546 123.291 122.820 -0.124 0.000 1.908 139 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 139 A C 2.338 179.803 177.584 -0.197 0.000 1.181 139 A CA 1.637 53.594 52.037 -0.134 0.000 0.627 139 A CB -0.298 18.634 19.000 -0.113 0.000 0.818 139 A HN 0.354 nan 8.150 nan 0.000 0.445 140 L N -0.176 120.863 121.223 -0.306 0.000 2.156 140 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 140 L C 3.022 179.762 176.870 -0.215 0.000 1.095 140 L CA 2.195 56.837 54.840 -0.331 0.000 0.770 140 L CB -1.056 40.718 42.059 -0.476 0.000 0.914 140 L HN 0.507 nan 8.230 nan 0.000 0.439 141 K N -0.149 120.149 120.400 -0.171 0.000 2.160 141 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 141 K C 2.195 178.730 176.600 -0.109 0.000 1.047 141 K CA 1.652 57.864 56.287 -0.126 0.000 0.930 141 K CB -1.365 31.077 32.500 -0.096 0.000 0.720 141 K HN 0.472 nan 8.250 nan 0.000 0.450 142 A N 0.083 122.840 122.820 -0.104 0.000 1.970 142 A HA 0.318 4.638 4.320 -0.000 0.000 0.216 142 A C 1.303 178.835 177.584 -0.086 0.000 1.170 142 A CA 0.443 52.431 52.037 -0.081 0.000 0.645 142 A CB -0.063 18.897 19.000 -0.067 0.000 0.816 142 A HN 0.461 nan 8.150 nan 0.000 0.447 143 L N 0.356 121.512 121.223 -0.113 0.000 2.418 143 L HA 0.290 4.630 4.340 -0.000 0.000 0.265 143 L C -1.968 174.823 176.870 -0.132 0.000 1.143 143 L CA -1.893 52.881 54.840 -0.109 0.000 0.809 143 L CB 0.516 42.500 42.059 -0.124 0.000 1.124 143 L HN 0.072 nan 8.230 nan 0.000 0.456 144 P HA 0.133 nan 4.420 nan 0.000 0.225 144 P C -0.885 176.259 177.300 -0.260 0.000 1.813 144 P CA -0.277 62.725 63.100 -0.164 0.000 1.013 144 P CB 0.246 31.933 31.700 -0.023 0.000 1.961 145 M N 1.958 121.376 119.600 -0.304 0.000 2.120 145 M HA 0.168 4.648 4.480 -0.000 0.000 0.354 145 M C 1.112 177.170 176.300 -0.403 0.000 1.287 145 M CA -0.073 55.075 55.300 -0.254 0.000 1.103 145 M CB -0.060 32.426 32.600 -0.191 0.000 1.623 145 M HN 0.256 nan 8.290 nan 0.000 0.471 146 H N 2.577 121.625 119.070 -0.036 0.000 2.672 146 H HA 0.453 5.008 4.556 -0.000 0.000 0.277 146 H C -0.325 174.989 175.328 -0.024 0.000 1.074 146 H CA 0.130 56.161 56.048 -0.028 0.000 1.173 146 H CB 1.454 31.203 29.762 -0.021 0.000 1.558 146 H HN 0.556 nan 8.280 nan 0.000 0.539 147 I N 0.374 120.970 120.570 0.042 0.000 2.752 147 I HA 0.385 4.555 4.170 -0.000 0.000 0.295 147 I C -1.376 174.737 176.117 -0.007 0.000 1.219 147 I CA -0.799 60.513 61.300 0.020 0.000 1.030 147 I CB 2.649 40.668 38.000 0.032 0.000 1.259 147 I HN -0.142 nan 8.210 nan 0.000 0.423 148 R N 7.283 127.774 120.500 -0.015 0.000 2.564 148 R HA 0.686 5.026 4.340 -0.000 0.000 0.284 148 R C -2.267 174.002 176.300 -0.051 0.000 1.031 148 R CA -0.646 55.446 56.100 -0.014 0.000 0.904 148 R CB 2.010 32.296 30.300 -0.023 0.000 1.199 148 R HN 0.635 nan 8.270 nan 0.000 0.443 149 L N 2.253 123.422 121.223 -0.091 0.000 2.408 149 L HA 0.537 4.877 4.340 -0.000 0.000 0.268 149 L C -0.262 176.350 176.870 -0.431 0.000 0.986 149 L CA -0.804 53.873 54.840 -0.272 0.000 0.820 149 L CB 2.305 44.173 42.059 -0.317 0.000 1.303 149 L HN 0.706 nan 8.230 nan 0.000 0.411 150 S N 0.593 115.981 115.700 -0.520 0.000 2.600 150 S HA 0.843 5.312 4.470 -0.000 0.000 0.300 150 S C -1.019 173.175 174.600 -0.677 0.000 1.087 150 S CA -0.715 57.183 58.200 -0.504 0.000 0.965 150 S CB 1.859 64.945 63.200 -0.191 0.000 1.089 150 S HN 0.264 nan 8.310 nan 0.000 0.496 151 F N 1.481 121.444 119.950 0.020 0.000 2.546 151 F HA 0.522 5.049 4.527 -0.000 0.000 0.320 151 F C 0.399 176.203 175.800 0.007 0.000 1.076 151 F CA -0.906 57.112 58.000 0.030 0.000 0.928 151 F CB 1.521 40.565 39.000 0.072 0.000 1.189 151 F HN 0.811 nan 8.300 nan 0.000 0.465 152 N N 1.648 120.459 118.700 0.185 0.000 2.463 152 N HA 0.389 5.129 4.740 -0.000 0.000 0.270 152 N C -2.463 173.083 175.510 0.060 0.000 1.205 152 N CA -1.754 51.346 53.050 0.083 0.000 0.974 152 N CB 0.445 38.960 38.487 0.047 0.000 1.197 152 N HN 0.132 nan 8.380 nan 0.000 0.504 153 P HA -0.162 nan 4.420 nan 0.000 0.217 153 P C 0.757 178.032 177.300 -0.041 0.000 1.151 153 P CA 1.817 64.897 63.100 -0.034 0.000 0.849 153 P CB -0.004 31.672 31.700 -0.040 0.000 0.787 154 T N -1.132 113.411 114.554 -0.018 0.000 2.821 154 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 154 T C 1.848 176.534 174.700 -0.024 0.000 1.046 154 T CA 1.177 63.263 62.100 -0.022 0.000 1.139 154 T CB -0.576 68.283 68.868 -0.014 0.000 0.871 154 T HN 0.278 nan 8.240 nan 0.000 0.454 155 Q N 0.511 120.311 119.800 -0.000 0.000 2.020 155 Q HA 0.001 4.341 4.340 -0.000 0.000 0.202 155 Q C 2.427 178.393 176.000 -0.057 0.000 0.982 155 Q CA 1.160 56.953 55.803 -0.017 0.000 0.838 155 Q CB -0.470 28.323 28.738 0.093 0.000 0.899 155 Q HN 0.447 nan 8.270 nan 0.000 0.423 156 L N 0.652 121.872 121.223 -0.006 0.000 2.034 156 L HA -0.293 4.047 4.340 -0.000 0.000 0.217 156 L C 2.115 178.993 176.870 0.015 0.000 1.077 156 L CA 1.614 56.453 54.840 -0.001 0.000 0.769 156 L CB -0.569 41.433 42.059 -0.095 0.000 0.890 156 L HN 0.307 nan 8.230 nan 0.000 0.435 157 E N -0.532 119.639 120.200 -0.048 0.000 2.338 157 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 157 E C 0.831 177.448 176.600 0.029 0.000 1.007 157 E CA 0.514 56.911 56.400 -0.004 0.000 0.849 157 E CB 0.145 29.822 29.700 -0.039 0.000 0.774 157 E HN 0.266 nan 8.360 nan 0.000 0.506 158 E N 0.537 120.725 120.200 -0.020 0.000 2.598 158 E HA 0.049 4.399 4.350 -0.000 0.000 0.233 158 E C -0.472 176.060 176.600 -0.112 0.000 1.173 158 E CA -0.085 56.284 56.400 -0.051 0.000 1.473 158 E CB -0.306 29.352 29.700 -0.070 0.000 1.398 158 E HN 0.138 nan 8.360 nan 0.000 0.431 159 Q N -1.583 118.174 119.800 -0.071 0.000 1.918 159 Q HA -0.384 3.956 4.340 -0.000 0.000 0.390 159 Q C 1.475 177.234 176.000 -0.401 0.000 0.761 159 Q CA 2.031 57.762 55.803 -0.120 0.000 0.885 159 Q CB -1.893 26.810 28.738 -0.058 0.000 3.219 159 Q HN 0.632 nan 8.270 nan 0.000 0.778 160 c N 1.168 119.506 118.600 -0.437 0.000 2.673 160 c HA 0.343 4.912 4.570 -0.000 0.000 0.264 160 c C 0.936 174.528 174.090 -0.831 0.000 1.304 160 c CA -0.320 55.455 56.329 -0.924 0.000 1.727 160 c CB -0.686 41.697 42.510 -0.211 0.000 1.932 160 c HN 0.284 nan 8.230 nan 0.000 0.563 161 R N 1.225 121.447 120.500 -0.464 0.000 2.590 161 R HA 0.553 4.893 4.340 -0.000 0.000 0.274 161 R C -0.320 175.753 176.300 -0.380 0.000 1.061 161 R CA 0.154 56.004 56.100 -0.417 0.000 1.081 161 R CB 0.774 30.929 30.300 -0.242 0.000 0.984 161 R HN 0.317 nan 8.270 nan 0.000 0.448 162 V N 0.000 119.722 119.914 -0.321 0.000 2.409 162 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 162 V CA 0.000 62.222 62.300 -0.130 0.000 1.235 162 V CB 0.000 31.831 31.823 0.014 0.000 1.184 162 V HN 0.000 nan 8.190 nan 0.000 0.556