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 1bel_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.014 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 2.835 123.047 120.200 0.020 0.000 2.290 2 E HA 0.095 4.445 4.350 0.000 0.000 0.277 2 E C 0.030 176.648 176.600 0.031 0.000 1.035 2 E CA 0.039 56.455 56.400 0.026 0.000 0.873 2 E CB 0.881 30.596 29.700 0.024 0.000 1.029 2 E HN 0.604 nan 8.360 nan 0.000 0.419 3 T N 0.670 115.246 114.554 0.037 0.000 2.847 3 T HA 0.395 4.745 4.350 0.000 0.000 0.279 3 T C 1.219 175.953 174.700 0.057 0.000 0.984 3 T CA -0.190 61.934 62.100 0.041 0.000 0.988 3 T CB 1.594 70.484 68.868 0.037 0.000 1.040 3 T HN 0.426 nan 8.240 nan 0.000 0.528 4 A N 0.804 123.659 122.820 0.058 0.000 1.940 4 A HA 0.159 4.479 4.320 0.000 0.000 0.219 4 A C 2.626 180.279 177.584 0.114 0.000 1.176 4 A CA 1.902 53.989 52.037 0.083 0.000 0.631 4 A CB -1.574 17.466 19.000 0.067 0.000 0.814 4 A HN 1.236 nan 8.150 nan 0.000 0.446 5 A N -0.222 122.644 122.820 0.078 0.000 1.902 5 A HA 0.182 4.502 4.320 0.000 0.000 0.217 5 A C 2.502 180.170 177.584 0.141 0.000 1.181 5 A CA 2.035 54.121 52.037 0.081 0.000 0.623 5 A CB -0.973 18.044 19.000 0.028 0.000 0.818 5 A HN 1.038 nan 8.150 nan 0.000 0.443 6 A N -0.210 122.672 122.820 0.103 0.000 1.898 6 A HA -0.149 4.172 4.320 0.000 0.000 0.216 6 A C 2.130 179.776 177.584 0.103 0.000 1.181 6 A CA 1.973 54.066 52.037 0.094 0.000 0.620 6 A CB -0.452 18.583 19.000 0.059 0.000 0.819 6 A HN 0.556 nan 8.150 nan 0.000 0.442 7 K N -1.387 119.076 120.400 0.104 0.000 2.057 7 K HA -0.180 4.140 4.320 0.000 0.000 0.207 7 K C 1.807 178.468 176.600 0.101 0.000 1.049 7 K CA 1.727 58.061 56.287 0.079 0.000 0.931 7 K CB -0.371 32.177 32.500 0.080 0.000 0.714 7 K HN 0.390 nan 8.250 nan 0.000 0.440 8 F N 2.239 122.233 119.950 0.072 0.000 2.095 8 F HA -0.203 4.325 4.527 0.000 0.000 0.298 8 F C 1.784 177.658 175.800 0.124 0.000 1.104 8 F CA 1.918 60.018 58.000 0.168 0.000 1.232 8 F CB -0.104 38.995 39.000 0.165 0.000 0.987 8 F HN 0.157 nan 8.300 nan 0.000 0.475 9 E N -0.040 120.348 120.200 0.313 0.000 2.051 9 E HA -0.262 4.088 4.350 0.000 0.000 0.192 9 E C 2.365 178.977 176.600 0.020 0.000 0.991 9 E CA 1.279 57.790 56.400 0.184 0.000 0.799 9 E CB -0.377 29.437 29.700 0.190 0.000 0.748 9 E HN 0.391 nan 8.360 nan 0.000 0.449 10 R N 1.068 121.568 120.500 0.001 0.000 2.091 10 R HA -0.213 4.127 4.340 0.000 0.000 0.238 10 R C 2.159 178.390 176.300 -0.114 0.000 1.136 10 R CA 1.794 57.874 56.100 -0.035 0.000 0.959 10 R CB -0.012 30.273 30.300 -0.025 0.000 0.856 10 R HN 0.235 nan 8.270 nan 0.000 0.437 11 Q N -1.477 118.143 119.800 -0.300 0.000 2.187 11 Q HA -0.100 4.240 4.340 0.000 0.000 0.199 11 Q C 1.184 176.606 176.000 -0.963 0.000 0.957 11 Q CA 0.951 56.376 55.803 -0.630 0.000 0.857 11 Q CB 0.292 28.483 28.738 -0.911 0.000 0.929 11 Q HN 0.621 nan 8.270 nan 0.000 0.453 12 H N -1.986 116.782 119.070 -0.503 0.000 3.241 12 H HA 0.239 4.796 4.556 0.001 0.000 0.260 12 H C 0.232 175.415 175.328 -0.241 0.000 1.084 12 H CA 0.002 55.678 56.048 -0.621 0.000 1.203 12 H CB 0.827 29.971 29.762 -1.030 0.000 1.524 12 H HN 0.100 nan 8.280 nan 0.000 0.521 13 M N 1.423 121.029 119.600 0.009 0.000 2.188 13 M HA 0.191 4.671 4.480 0.000 0.000 0.357 13 M C -0.416 175.940 176.300 0.094 0.000 1.204 13 M CA -0.059 55.289 55.300 0.079 0.000 1.095 13 M CB 1.355 34.017 32.600 0.103 0.000 1.604 13 M HN -0.012 nan 8.290 nan 0.000 0.464 14 D N 0.878 121.294 120.400 0.027 0.000 2.846 14 D HA 0.280 4.920 4.640 0.000 0.000 0.279 14 D C 0.160 176.487 176.300 0.046 0.000 1.222 14 D CA -0.019 53.976 54.000 -0.009 0.000 0.769 14 D CB 0.653 41.405 40.800 -0.080 0.000 1.299 14 D HN 0.436 nan 8.370 nan 0.000 0.537 15 S N -0.809 114.930 115.700 0.065 0.000 2.481 15 S HA -0.072 4.398 4.470 0.000 0.000 0.231 15 S C 1.808 176.464 174.600 0.094 0.000 0.996 15 S CA 0.259 58.510 58.200 0.086 0.000 0.942 15 S CB 0.186 63.428 63.200 0.070 0.000 0.768 15 S HN 0.297 nan 8.310 nan 0.000 0.520 16 S N 1.423 117.173 115.700 0.084 0.000 2.515 16 S HA 0.019 4.489 4.470 0.000 0.000 0.231 16 S C 0.997 175.647 174.600 0.083 0.000 0.987 16 S CA 0.717 58.958 58.200 0.068 0.000 0.936 16 S CB -0.095 63.128 63.200 0.039 0.000 0.766 16 S HN 0.805 nan 8.310 nan 0.000 0.528 17 T N -1.039 113.605 114.554 0.149 0.000 2.876 17 T HA 0.464 4.814 4.350 0.000 0.000 0.289 17 T C 0.781 175.525 174.700 0.072 0.000 1.014 17 T CA -0.429 61.734 62.100 0.104 0.000 0.986 17 T CB 1.949 70.889 68.868 0.120 0.000 1.021 17 T HN -0.014 nan 8.240 nan 0.000 0.458 18 S N 0.977 116.629 115.700 -0.080 0.000 2.496 18 S HA 0.559 5.029 4.470 0.000 0.000 0.224 18 S C 0.849 175.229 174.600 -0.366 0.000 0.996 18 S CA 0.061 58.195 58.200 -0.109 0.000 0.927 18 S CB -0.278 62.883 63.200 -0.066 0.000 0.774 18 S HN 1.511 nan 8.310 nan 0.000 0.524 19 A N 0.076 122.512 122.820 -0.640 0.000 2.566 19 A HA 0.781 5.101 4.320 0.000 0.000 0.290 19 A C -1.277 175.852 177.584 -0.759 0.000 1.071 19 A CA -0.478 51.050 52.037 -0.849 0.000 0.658 19 A CB 0.318 19.085 19.000 -0.388 0.000 1.285 19 A HN 0.909 nan 8.150 nan 0.000 0.427 20 A N 0.118 122.516 122.820 -0.703 0.000 2.274 20 A HA 0.659 4.980 4.320 0.000 0.000 0.309 20 A C 0.572 177.990 177.584 -0.278 0.000 1.226 20 A CA 0.273 51.950 52.037 -0.600 0.000 0.853 20 A CB 0.617 19.097 19.000 -0.867 0.000 1.146 20 A HN 1.155 nan 8.150 nan 0.000 0.518 21 S N 0.569 116.179 115.700 -0.150 0.000 2.514 21 S HA 0.126 4.596 4.470 0.000 0.000 0.223 21 S C 1.054 175.639 174.600 -0.025 0.000 1.046 21 S CA 0.495 58.648 58.200 -0.078 0.000 0.914 21 S CB 0.152 63.316 63.200 -0.059 0.000 0.807 21 S HN 0.789 nan 8.310 nan 0.000 0.497 22 S N 1.560 117.270 115.700 0.016 0.000 2.541 22 S HA 0.304 4.774 4.470 0.000 0.000 0.283 22 S C 1.273 175.918 174.600 0.075 0.000 1.196 22 S CA -0.225 58.004 58.200 0.048 0.000 1.062 22 S CB 1.280 64.518 63.200 0.064 0.000 1.009 22 S HN 0.340 nan 8.310 nan 0.000 0.502 23 S N 3.652 119.387 115.700 0.058 0.000 2.474 23 S HA -0.039 4.432 4.470 0.000 0.000 0.235 23 S C 1.225 175.881 174.600 0.093 0.000 0.997 23 S CA 0.758 58.999 58.200 0.069 0.000 0.949 23 S CB -0.371 62.858 63.200 0.048 0.000 0.766 23 S HN 0.765 nan 8.310 nan 0.000 0.517 24 N N 0.046 118.798 118.700 0.086 0.000 2.412 24 N HA 0.063 4.803 4.740 0.000 0.000 0.184 24 N C 1.024 176.579 175.510 0.075 0.000 1.101 24 N CA 0.216 53.309 53.050 0.072 0.000 0.881 24 N CB -0.225 38.285 38.487 0.039 0.000 0.969 24 N HN 0.599 nan 8.380 nan 0.000 0.459 25 Y N 1.479 121.772 120.300 -0.012 0.000 2.040 25 Y HA -0.382 4.169 4.550 0.001 0.000 0.275 25 Y C 2.508 178.367 175.900 -0.068 0.000 1.171 25 Y CA 1.848 59.920 58.100 -0.046 0.000 1.123 25 Y CB -0.627 37.811 38.460 -0.036 0.000 0.963 25 Y HN 0.076 nan 8.280 nan 0.000 0.493 26 c N 0.888 119.560 118.600 0.121 0.000 2.413 26 c HA -0.232 4.338 4.570 0.000 0.000 0.276 26 c C 2.510 176.536 174.090 -0.106 0.000 1.236 26 c CA 1.400 57.732 56.329 0.006 0.000 1.735 26 c CB -1.502 41.093 42.510 0.142 0.000 2.031 26 c HN 0.657 nan 8.230 nan 0.000 0.474 27 N N 0.608 119.327 118.700 0.031 0.000 2.104 27 N HA -0.159 4.582 4.740 0.000 0.000 0.190 27 N C 1.770 177.250 175.510 -0.051 0.000 1.024 27 N CA 1.437 54.529 53.050 0.070 0.000 0.853 27 N CB -0.488 38.053 38.487 0.090 0.000 1.008 27 N HN 0.667 nan 8.380 nan 0.000 0.424 28 Q N -0.512 119.204 119.800 -0.140 0.000 2.049 28 Q HA 0.110 4.450 4.340 0.000 0.000 0.198 28 Q C 1.987 177.820 176.000 -0.279 0.000 0.971 28 Q CA 0.918 56.607 55.803 -0.190 0.000 0.833 28 Q CB 0.015 28.629 28.738 -0.208 0.000 0.896 28 Q HN 0.243 nan 8.270 nan 0.000 0.434 29 M N -0.304 119.008 119.600 -0.480 0.000 2.175 29 M HA -0.097 4.384 4.480 0.000 0.000 0.264 29 M C 2.005 178.147 176.300 -0.263 0.000 1.063 29 M CA 1.253 56.206 55.300 -0.578 0.000 1.119 29 M CB -0.569 31.278 32.600 -1.256 0.000 1.377 29 M HN 0.326 nan 8.290 nan 0.000 0.415 30 M N 0.438 119.914 119.600 -0.208 0.000 2.117 30 M HA -0.190 4.290 4.480 0.000 0.000 0.262 30 M C 2.119 178.371 176.300 -0.080 0.000 1.065 30 M CA 1.626 56.830 55.300 -0.160 0.000 1.114 30 M CB -1.275 31.034 32.600 -0.485 0.000 1.361 30 M HN 0.341 nan 8.290 nan 0.000 0.408 31 K N 0.052 120.409 120.400 -0.072 0.000 2.031 31 K HA -0.026 4.294 4.320 0.000 0.000 0.205 31 K C 1.911 178.481 176.600 -0.050 0.000 1.049 31 K CA 1.860 58.127 56.287 -0.033 0.000 0.939 31 K CB -0.322 32.166 32.500 -0.020 0.000 0.717 31 K HN 0.064 nan 8.250 nan 0.000 0.438 32 S N 0.888 116.534 115.700 -0.090 0.000 2.370 32 S HA -0.045 4.426 4.470 0.000 0.000 0.226 32 S C 1.666 176.227 174.600 -0.064 0.000 1.033 32 S CA 1.077 59.224 58.200 -0.088 0.000 1.011 32 S CB -0.212 62.909 63.200 -0.132 0.000 0.852 32 S HN 0.302 nan 8.310 nan 0.000 0.457 33 R N 1.501 121.967 120.500 -0.057 0.000 2.319 33 R HA 0.191 4.531 4.340 0.000 0.000 0.204 33 R C 0.211 176.495 176.300 -0.026 0.000 0.954 33 R CA 0.063 56.147 56.100 -0.027 0.000 1.066 33 R CB -1.307 29.012 30.300 0.030 0.000 0.991 33 R HN 0.445 nan 8.270 nan 0.000 0.486 34 N N 0.350 119.037 118.700 -0.021 0.000 2.783 34 N HA -0.166 4.574 4.740 0.000 0.000 0.247 34 N C -0.304 175.202 175.510 -0.007 0.000 1.089 34 N CA 0.363 53.408 53.050 -0.008 0.000 0.690 34 N CB -1.286 37.196 38.487 -0.008 0.000 0.991 34 N HN 0.313 nan 8.380 nan 0.000 0.552 35 L N -0.811 120.408 121.223 -0.007 0.000 2.728 35 L HA 0.244 4.584 4.340 0.000 0.000 0.238 35 L C 1.200 178.103 176.870 0.056 0.000 1.143 35 L CA 0.821 55.656 54.840 -0.010 0.000 0.937 35 L CB 0.205 42.223 42.059 -0.068 0.000 1.225 35 L HN 0.473 nan 8.230 nan 0.000 0.507 36 T N -4.496 110.112 114.554 0.091 0.000 3.380 36 T HA 0.215 4.566 4.350 0.000 0.000 0.289 36 T C 0.313 175.150 174.700 0.228 0.000 1.012 36 T CA -0.479 61.729 62.100 0.180 0.000 0.944 36 T CB 0.125 69.112 68.868 0.199 0.000 1.172 36 T HN -0.061 nan 8.240 nan 0.000 0.502 37 K N 1.748 122.228 120.400 0.133 0.000 2.234 37 K HA 0.264 4.585 4.320 0.000 0.000 0.282 37 K C -0.021 176.594 176.600 0.025 0.000 1.039 37 K CA -0.155 56.202 56.287 0.117 0.000 0.928 37 K CB 0.722 33.255 32.500 0.056 0.000 1.039 37 K HN 0.132 nan 8.250 nan 0.000 0.470 38 D N 0.939 121.311 120.400 -0.047 0.000 3.322 38 D HA -0.219 4.421 4.640 0.000 0.000 0.190 38 D C -0.051 175.780 176.300 -0.782 0.000 1.485 38 D CA 1.699 55.497 54.000 -0.337 0.000 2.184 38 D CB -0.264 40.436 40.800 -0.167 0.000 1.315 38 D HN 0.595 nan 8.370 nan 0.000 0.435 39 R N -1.119 119.123 120.500 -0.431 0.000 2.764 39 R HA 0.626 4.966 4.340 0.000 0.000 0.270 39 R C -1.066 175.259 176.300 0.041 0.000 1.014 39 R CA -0.610 55.311 56.100 -0.298 0.000 0.904 39 R CB 2.097 32.299 30.300 -0.163 0.000 1.236 39 R HN 0.090 nan 8.270 nan 0.000 0.466 40 c N 1.894 120.578 118.600 0.140 0.000 2.482 40 c HA 0.203 4.773 4.570 0.000 0.000 0.378 40 c C 0.591 174.779 174.090 0.164 0.000 1.284 40 c CA -0.545 55.908 56.329 0.207 0.000 1.826 40 c CB -0.194 42.395 42.510 0.132 0.000 2.473 40 c HN 0.622 nan 8.230 nan 0.000 0.562 41 K N 4.944 125.465 120.400 0.202 0.000 2.436 41 K HA 0.058 4.378 4.320 0.000 0.000 0.282 41 K C -1.391 175.347 176.600 0.229 0.000 1.044 41 K CA -0.689 55.684 56.287 0.143 0.000 1.028 41 K CB 0.742 33.280 32.500 0.062 0.000 0.919 41 K HN 0.396 nan 8.250 nan 0.000 0.474 42 P HA -0.105 nan 4.420 nan 0.000 0.217 42 P C -0.463 176.945 177.300 0.180 0.000 1.150 42 P CA 0.626 63.808 63.100 0.137 0.000 0.832 42 P CB 0.288 32.029 31.700 0.069 0.000 0.787 43 V N -1.064 118.924 119.914 0.123 0.000 2.888 43 V HA 0.566 4.687 4.120 0.000 0.000 0.309 43 V C -0.802 175.281 176.094 -0.018 0.000 1.114 43 V CA -0.649 61.697 62.300 0.077 0.000 0.940 43 V CB 2.065 33.922 31.823 0.056 0.000 1.021 43 V HN -0.031 nan 8.190 nan 0.000 0.426 44 N N 0.553 119.188 118.700 -0.108 0.000 2.636 44 N HA 0.633 5.373 4.740 0.000 0.000 0.261 44 N C -1.415 173.858 175.510 -0.395 0.000 1.195 44 N CA -0.260 52.616 53.050 -0.291 0.000 0.902 44 N CB 2.528 40.754 38.487 -0.435 0.000 1.627 44 N HN 0.697 nan 8.380 nan 0.000 0.491 45 T N 1.983 116.188 114.554 -0.582 0.000 2.841 45 T HA 0.556 4.906 4.350 0.000 0.000 0.283 45 T C -1.192 173.080 174.700 -0.713 0.000 1.000 45 T CA -0.208 61.509 62.100 -0.639 0.000 0.977 45 T CB 0.305 68.546 68.868 -1.045 0.000 0.979 45 T HN 0.251 nan 8.240 nan 0.000 0.446 46 F N 1.669 121.477 119.950 -0.237 0.000 2.469 46 F HA 0.586 5.113 4.527 -0.000 0.000 0.332 46 F C 0.004 175.621 175.800 -0.306 0.000 1.103 46 F CA -1.001 56.857 58.000 -0.237 0.000 0.979 46 F CB 1.515 40.433 39.000 -0.136 0.000 1.137 46 F HN 0.173 nan 8.300 nan 0.000 0.463 47 V N 3.410 123.268 119.914 -0.093 0.000 2.370 47 V HA 0.230 4.350 4.120 0.000 0.000 0.283 47 V C -0.070 175.931 176.094 -0.155 0.000 1.023 47 V CA -0.832 61.428 62.300 -0.067 0.000 0.857 47 V CB 0.981 32.852 31.823 0.079 0.000 0.985 47 V HN 0.657 nan 8.190 nan 0.000 0.443 48 H N 4.422 123.540 119.070 0.080 0.000 2.553 48 H HA 0.462 5.018 4.556 0.000 0.000 0.222 48 H C -0.269 175.089 175.328 0.049 0.000 1.779 48 H CA -0.149 55.930 56.048 0.052 0.000 1.241 48 H CB 0.324 30.088 29.762 0.004 0.000 1.647 48 H HN 0.655 nan 8.280 nan 0.000 0.523 49 E N 0.645 120.920 120.200 0.124 0.000 2.446 49 E HA 0.188 4.538 4.350 0.000 0.000 0.276 49 E C -0.145 176.509 176.600 0.090 0.000 0.969 49 E CA -0.813 55.648 56.400 0.102 0.000 0.800 49 E CB 1.756 31.513 29.700 0.096 0.000 1.341 49 E HN 0.333 nan 8.360 nan 0.000 0.460 50 S N 0.176 115.922 115.700 0.076 0.000 2.572 50 S HA 0.138 4.608 4.470 0.000 0.000 0.279 50 S C 1.368 176.013 174.600 0.076 0.000 1.341 50 S CA -0.587 57.654 58.200 0.068 0.000 1.043 50 S CB 0.564 63.797 63.200 0.054 0.000 0.887 50 S HN 0.622 nan 8.310 nan 0.000 0.516 51 L N 1.855 123.124 121.223 0.076 0.000 2.013 51 L HA -0.174 4.166 4.340 0.000 0.000 0.212 51 L C 2.829 179.735 176.870 0.060 0.000 1.073 51 L CA 2.100 56.990 54.840 0.084 0.000 0.753 51 L CB -1.175 40.929 42.059 0.075 0.000 0.890 51 L HN 1.010 nan 8.230 nan 0.000 0.432 52 A N -0.573 122.274 122.820 0.045 0.000 1.933 52 A HA -0.247 4.073 4.320 0.000 0.000 0.218 52 A C 1.780 179.382 177.584 0.030 0.000 1.175 52 A CA 1.985 54.040 52.037 0.031 0.000 0.628 52 A CB -0.496 18.521 19.000 0.028 0.000 0.814 52 A HN 0.471 nan 8.150 nan 0.000 0.444 53 D N -0.513 119.913 120.400 0.043 0.000 2.183 53 D HA -0.055 4.585 4.640 0.000 0.000 0.203 53 D C 2.011 178.339 176.300 0.045 0.000 0.969 53 D CA 1.203 55.231 54.000 0.046 0.000 0.842 53 D CB -0.245 40.588 40.800 0.055 0.000 0.957 53 D HN 0.245 nan 8.370 nan 0.000 0.484 54 V N 0.830 120.779 119.914 0.059 0.000 2.379 54 V HA -0.187 3.933 4.120 0.000 0.000 0.245 54 V C 2.394 178.482 176.094 -0.009 0.000 1.044 54 V CA 1.316 63.654 62.300 0.064 0.000 1.036 54 V CB -0.453 31.459 31.823 0.149 0.000 0.664 54 V HN 0.167 nan 8.190 nan 0.000 0.453 55 Q N 0.070 119.857 119.800 -0.021 0.000 2.170 55 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 55 Q C 2.357 178.309 176.000 -0.081 0.000 0.976 55 Q CA 1.614 57.372 55.803 -0.075 0.000 0.858 55 Q CB -0.387 28.323 28.738 -0.045 0.000 0.907 55 Q HN 0.667 nan 8.270 nan 0.000 0.433 56 A N 0.404 123.200 122.820 -0.040 0.000 2.070 56 A HA -0.104 4.216 4.320 0.000 0.000 0.220 56 A C 2.223 179.768 177.584 -0.065 0.000 1.159 56 A CA 0.884 52.901 52.037 -0.034 0.000 0.656 56 A CB -0.422 18.582 19.000 0.007 0.000 0.800 56 A HN 0.208 nan 8.150 nan 0.000 0.453 57 V N -0.973 118.895 119.914 -0.078 0.000 2.594 57 V HA -0.309 3.811 4.120 0.000 0.000 0.253 57 V C 2.341 178.328 176.094 -0.177 0.000 1.069 57 V CA 1.801 64.041 62.300 -0.099 0.000 1.082 57 V CB -1.175 30.608 31.823 -0.067 0.000 0.680 57 V HN 0.711 nan 8.190 nan 0.000 0.469 58 c N 0.838 119.271 118.600 -0.279 0.000 2.443 58 c HA -0.047 4.523 4.570 0.000 0.000 0.290 58 c C 2.446 176.138 174.090 -0.664 0.000 1.476 58 c CA 1.212 57.200 56.329 -0.568 0.000 1.772 58 c CB -1.546 40.689 42.510 -0.458 0.000 1.714 58 c HN 0.748 nan 8.230 nan 0.000 0.562 59 S N -1.649 113.862 115.700 -0.315 0.000 2.663 59 S HA 0.211 4.682 4.470 0.000 0.000 0.243 59 S C 0.355 174.920 174.600 -0.057 0.000 1.009 59 S CA -0.426 57.671 58.200 -0.171 0.000 0.988 59 S CB -0.007 63.154 63.200 -0.065 0.000 0.896 59 S HN 0.691 nan 8.310 nan 0.000 0.502 60 Q N 1.569 121.306 119.800 -0.105 0.000 3.014 60 Q HA 0.352 4.692 4.340 0.000 0.000 0.208 60 Q C -0.189 175.718 176.000 -0.155 0.000 1.154 60 Q CA -0.637 55.013 55.803 -0.256 0.000 0.459 60 Q CB 0.182 28.592 28.738 -0.546 0.000 5.395 60 Q HN 0.255 nan 8.270 nan 0.000 0.328 61 K N 2.483 122.643 120.400 -0.401 0.000 2.338 61 K HA 0.022 4.342 4.320 0.000 0.000 0.290 61 K C -0.518 176.051 176.600 -0.052 0.000 1.069 61 K CA 0.040 56.236 56.287 -0.153 0.000 0.941 61 K CB 0.038 32.416 32.500 -0.202 0.000 1.023 61 K HN 0.385 nan 8.250 nan 0.000 0.477 62 N N 3.820 122.504 118.700 -0.026 0.000 2.475 62 N HA 0.071 4.812 4.740 0.000 0.000 0.267 62 N C -0.665 174.700 175.510 -0.242 0.000 1.169 62 N CA -0.289 52.591 53.050 -0.283 0.000 0.947 62 N CB 0.726 39.111 38.487 -0.170 0.000 1.061 62 N HN 0.338 nan 8.380 nan 0.000 0.466 63 V N 0.356 120.075 119.914 -0.324 0.000 3.130 63 V HA 0.813 4.933 4.120 0.000 0.000 0.310 63 V C -0.214 175.756 176.094 -0.206 0.000 1.158 63 V CA -1.189 60.987 62.300 -0.207 0.000 1.029 63 V CB 1.001 32.726 31.823 -0.163 0.000 1.057 63 V HN 0.695 nan 8.190 nan 0.000 0.436 64 A N 0.798 123.536 122.820 -0.135 0.000 2.388 64 A HA 0.598 4.919 4.320 0.000 0.000 0.257 64 A C 0.420 177.945 177.584 -0.098 0.000 1.095 64 A CA -0.104 51.869 52.037 -0.108 0.000 0.791 64 A CB -0.088 18.868 19.000 -0.073 0.000 1.029 64 A HN 1.197 nan 8.150 nan 0.000 0.489 65 c N 1.174 119.726 118.600 -0.081 0.000 2.580 65 c HA 0.272 4.842 4.570 0.000 0.000 0.371 65 c C 2.156 176.229 174.090 -0.029 0.000 1.308 65 c CA -0.131 56.168 56.329 -0.049 0.000 2.428 65 c CB 0.731 43.223 42.510 -0.031 0.000 2.529 65 c HN 1.032 nan 8.230 nan 0.000 0.657 66 K N 1.512 121.911 120.400 -0.001 0.000 2.280 66 K HA -0.145 4.175 4.320 0.000 0.000 0.202 66 K C 0.951 177.550 176.600 -0.001 0.000 1.047 66 K CA 1.935 58.225 56.287 0.005 0.000 0.942 66 K CB -0.326 32.185 32.500 0.019 0.000 0.739 66 K HN 0.721 nan 8.250 nan 0.000 0.457 67 N N 0.388 119.082 118.700 -0.010 0.000 2.383 67 N HA 0.047 4.787 4.740 0.000 0.000 0.192 67 N C 1.033 176.528 175.510 -0.026 0.000 1.141 67 N CA 0.674 53.710 53.050 -0.022 0.000 0.851 67 N CB 0.563 39.025 38.487 -0.042 0.000 0.976 67 N HN 0.466 nan 8.380 nan 0.000 0.465 68 G N -0.563 108.221 108.800 -0.027 0.000 2.217 68 G HA2 -0.309 3.651 3.960 0.000 0.000 0.246 68 G HA3 -0.309 3.651 3.960 0.000 0.000 0.246 68 G C -0.098 174.781 174.900 -0.035 0.000 0.990 68 G CA 0.174 45.257 45.100 -0.029 0.000 0.627 68 G HN 0.509 nan 8.290 nan 0.000 0.522 69 Q N 0.238 120.014 119.800 -0.039 0.000 2.474 69 Q HA 0.442 4.783 4.340 0.000 0.000 0.256 69 Q C 1.681 177.647 176.000 -0.056 0.000 1.048 69 Q CA 0.878 56.657 55.803 -0.040 0.000 0.922 69 Q CB 0.497 29.213 28.738 -0.038 0.000 1.288 69 Q HN 0.498 nan 8.270 nan 0.000 0.484 70 T N -2.784 111.739 114.554 -0.051 0.000 3.069 70 T HA 0.025 4.376 4.350 0.000 0.000 0.252 70 T C 0.485 175.115 174.700 -0.117 0.000 1.053 70 T CA -0.218 61.833 62.100 -0.082 0.000 0.964 70 T CB -0.027 68.810 68.868 -0.052 0.000 1.005 70 T HN 0.602 nan 8.240 nan 0.000 0.532 71 N N 0.796 119.457 118.700 -0.065 0.000 2.455 71 N HA 0.154 4.895 4.740 0.000 0.000 0.258 71 N C -0.538 174.904 175.510 -0.113 0.000 1.158 71 N CA -0.473 52.575 53.050 -0.004 0.000 0.893 71 N CB -0.880 37.695 38.487 0.146 0.000 1.173 71 N HN 0.289 nan 8.380 nan 0.000 0.503 72 c N 0.662 119.055 118.600 -0.346 0.000 2.366 72 c HA 0.576 5.147 4.570 0.000 0.000 0.345 72 c C -0.640 173.001 174.090 -0.747 0.000 1.209 72 c CA -0.460 55.671 56.329 -0.331 0.000 2.050 72 c CB -0.332 42.067 42.510 -0.184 0.000 2.359 72 c HN 0.422 nan 8.230 nan 0.000 0.527 73 Y N 0.933 121.160 120.300 -0.123 0.000 2.477 73 Y HA 0.507 5.057 4.550 0.000 0.000 0.347 73 Y C -0.003 175.795 175.900 -0.170 0.000 0.981 73 Y CA -0.498 57.520 58.100 -0.138 0.000 1.033 73 Y CB 1.174 39.552 38.460 -0.137 0.000 1.245 73 Y HN 0.593 nan 8.280 nan 0.000 0.455 74 Q N 1.939 121.696 119.800 -0.072 0.000 2.312 74 Q HA 0.489 4.829 4.340 0.000 0.000 0.263 74 Q C -0.703 175.219 176.000 -0.131 0.000 0.995 74 Q CA -0.911 54.830 55.803 -0.104 0.000 0.853 74 Q CB 1.463 30.124 28.738 -0.129 0.000 1.300 74 Q HN 0.831 nan 8.270 nan 0.000 0.448 75 S N 2.909 118.583 115.700 -0.043 0.000 2.549 75 S HA 0.031 4.501 4.470 0.000 0.000 0.286 75 S C 0.486 175.139 174.600 0.090 0.000 1.314 75 S CA -0.294 57.900 58.200 -0.009 0.000 1.062 75 S CB 0.272 63.518 63.200 0.076 0.000 0.865 75 S HN 0.647 nan 8.310 nan 0.000 0.498 76 Y N 2.507 122.893 120.300 0.143 0.000 2.207 76 Y HA -0.053 4.498 4.550 0.000 0.000 0.287 76 Y C 1.919 177.979 175.900 0.268 0.000 1.156 76 Y CA 1.135 59.327 58.100 0.153 0.000 1.182 76 Y CB -0.753 37.763 38.460 0.093 0.000 0.979 76 Y HN 0.880 nan 8.280 nan 0.000 0.521 77 S N -0.829 115.070 115.700 0.331 0.000 2.681 77 S HA 0.492 4.962 4.470 0.000 0.000 0.299 77 S C 0.092 174.603 174.600 -0.149 0.000 1.113 77 S CA -0.581 57.694 58.200 0.124 0.000 1.013 77 S CB 1.577 64.826 63.200 0.081 0.000 1.076 77 S HN 0.216 nan 8.310 nan 0.000 0.534 78 T N 0.040 114.356 114.554 -0.397 0.000 2.868 78 T HA 0.570 4.920 4.350 0.000 0.000 0.292 78 T C -0.033 174.588 174.700 -0.132 0.000 1.028 78 T CA -0.580 61.264 62.100 -0.427 0.000 1.059 78 T CB 0.002 68.663 68.868 -0.345 0.000 0.991 78 T HN 0.689 nan 8.240 nan 0.000 0.531 79 M N 1.224 120.790 119.600 -0.056 0.000 2.658 79 M HA 0.397 4.878 4.480 0.000 0.000 0.295 79 M C 0.122 176.449 176.300 0.044 0.000 1.248 79 M CA -0.944 54.367 55.300 0.020 0.000 0.843 79 M CB 2.614 35.252 32.600 0.064 0.000 1.749 79 M HN 0.733 nan 8.290 nan 0.000 0.464 80 S N 2.745 118.490 115.700 0.075 0.000 2.455 80 S HA 0.522 4.993 4.470 0.000 0.000 0.278 80 S C -0.688 174.029 174.600 0.194 0.000 1.216 80 S CA -0.597 57.665 58.200 0.104 0.000 1.055 80 S CB -0.557 62.696 63.200 0.089 0.000 0.939 80 S HN 0.512 nan 8.310 nan 0.000 0.494 81 I N 2.084 122.751 120.570 0.161 0.000 2.892 81 I HA 0.757 4.927 4.170 0.000 0.000 0.306 81 I C -0.865 175.338 176.117 0.142 0.000 1.078 81 I CA -0.712 60.679 61.300 0.152 0.000 1.032 81 I CB 2.620 40.676 38.000 0.093 0.000 1.229 81 I HN 0.333 nan 8.210 nan 0.000 0.435 82 T N 2.280 116.908 114.554 0.123 0.000 2.881 82 T HA 0.266 4.616 4.350 0.000 0.000 0.291 82 T C -1.165 173.595 174.700 0.101 0.000 0.990 82 T CA -0.369 61.802 62.100 0.118 0.000 0.976 82 T CB 1.065 70.013 68.868 0.133 0.000 0.970 82 T HN 0.693 nan 8.240 nan 0.000 0.438 83 D N 2.119 122.560 120.400 0.069 0.000 2.225 83 D HA 0.330 4.970 4.640 0.000 0.000 0.248 83 D C -0.690 175.669 176.300 0.098 0.000 1.096 83 D CA -0.301 53.724 54.000 0.041 0.000 0.863 83 D CB 0.965 41.789 40.800 0.040 0.000 1.156 83 D HN 0.497 nan 8.370 nan 0.000 0.450 84 c N 4.472 123.118 118.600 0.077 0.000 2.340 84 c HA 0.566 5.136 4.570 0.000 0.000 0.323 84 c C 0.224 174.429 174.090 0.190 0.000 1.260 84 c CA -0.779 55.630 56.329 0.133 0.000 1.464 84 c CB 0.462 42.979 42.510 0.012 0.000 2.156 84 c HN 0.590 nan 8.230 nan 0.000 0.476 85 R N 1.476 122.148 120.500 0.286 0.000 2.575 85 R HA 0.324 4.665 4.340 0.000 0.000 0.293 85 R C -0.475 175.955 176.300 0.217 0.000 0.983 85 R CA -0.397 55.845 56.100 0.237 0.000 0.887 85 R CB 1.309 31.683 30.300 0.123 0.000 1.184 85 R HN 0.836 nan 8.270 nan 0.000 0.445 86 E N 1.782 122.030 120.200 0.080 0.000 2.452 86 E HA -0.031 4.320 4.350 0.000 0.000 0.261 86 E C -0.203 176.325 176.600 -0.120 0.000 0.987 86 E CA 0.248 56.498 56.400 -0.249 0.000 0.926 86 E CB 0.733 30.281 29.700 -0.254 0.000 0.934 86 E HN 0.597 nan 8.360 nan 0.000 0.452 87 T N 0.622 115.085 114.554 -0.151 0.000 2.788 87 T HA 0.234 4.584 4.350 0.000 0.000 0.287 87 T C 1.243 175.904 174.700 -0.065 0.000 1.007 87 T CA -0.323 61.734 62.100 -0.071 0.000 1.005 87 T CB 1.438 70.271 68.868 -0.058 0.000 1.012 87 T HN 0.476 nan 8.240 nan 0.000 0.530 88 G N -0.200 108.579 108.800 -0.035 0.000 2.679 88 G HA2 0.004 3.964 3.960 0.000 0.000 0.212 88 G HA3 0.004 3.964 3.960 0.000 0.000 0.212 88 G C 1.268 176.151 174.900 -0.029 0.000 1.137 88 G CA 0.513 45.597 45.100 -0.026 0.000 0.787 88 G HN 0.909 nan 8.290 nan 0.000 0.534 89 S N -0.957 114.720 115.700 -0.038 0.000 2.540 89 S HA 0.314 4.784 4.470 0.000 0.000 0.222 89 S C 0.966 175.537 174.600 -0.050 0.000 1.008 89 S CA 0.093 58.272 58.200 -0.035 0.000 0.939 89 S CB 0.390 63.573 63.200 -0.027 0.000 0.865 89 S HN 0.159 nan 8.310 nan 0.000 0.499 90 S N 2.063 117.716 115.700 -0.079 0.000 2.546 90 S HA 0.285 4.755 4.470 0.000 0.000 0.290 90 S C -0.372 174.192 174.600 -0.060 0.000 1.290 90 S CA -0.027 58.108 58.200 -0.108 0.000 1.069 90 S CB 0.173 63.250 63.200 -0.205 0.000 0.846 90 S HN 0.536 nan 8.310 nan 0.000 0.495 91 K N 4.333 124.708 120.400 -0.042 0.000 2.687 91 K HA 0.188 4.508 4.320 0.000 0.000 0.249 91 K C -1.369 175.240 176.600 0.014 0.000 0.994 91 K CA -0.680 55.608 56.287 0.002 0.000 0.913 91 K CB 0.627 33.125 32.500 -0.003 0.000 1.202 91 K HN 0.700 nan 8.250 nan 0.000 0.460 92 Y N 5.634 125.916 120.300 -0.031 0.000 2.904 92 Y HA -0.022 4.528 4.550 -0.001 0.000 0.336 92 Y C -1.549 174.345 175.900 -0.010 0.000 1.263 92 Y CA -0.385 57.706 58.100 -0.015 0.000 1.547 92 Y CB 0.830 39.285 38.460 -0.008 0.000 1.272 92 Y HN 0.566 nan 8.280 nan 0.000 0.596 93 P HA 0.010 nan 4.420 nan 0.000 0.255 93 P C -0.824 176.183 177.300 -0.489 0.000 1.248 93 P CA 0.587 62.941 63.100 -1.242 0.000 0.807 93 P CB 0.248 31.398 31.700 -0.917 0.000 1.150 94 N N 0.671 119.216 118.700 -0.258 0.000 3.124 94 N HA 0.083 4.824 4.740 0.000 0.000 0.284 94 N C -0.317 175.139 175.510 -0.090 0.000 1.209 94 N CA -0.114 52.856 53.050 -0.134 0.000 1.149 94 N CB -0.082 38.350 38.487 -0.093 0.000 1.434 94 N HN 0.104 nan 8.380 nan 0.000 0.529 95 c N 1.470 120.033 118.600 -0.061 0.000 2.648 95 c HA 0.438 5.008 4.570 0.000 0.000 0.419 95 c C 1.109 175.145 174.090 -0.089 0.000 1.352 95 c CA -0.635 55.663 56.329 -0.052 0.000 1.816 95 c CB -0.966 41.617 42.510 0.121 0.000 2.598 95 c HN 0.564 nan 8.230 nan 0.000 0.598 96 A N 3.544 126.192 122.820 -0.287 0.000 2.371 96 A HA 0.833 5.153 4.320 0.000 0.000 0.311 96 A C -1.384 175.951 177.584 -0.416 0.000 1.068 96 A CA -0.377 51.544 52.037 -0.194 0.000 0.744 96 A CB 0.763 19.703 19.000 -0.099 0.000 1.239 96 A HN 0.798 nan 8.150 nan 0.000 0.435 97 Y N 0.599 120.916 120.300 0.030 0.000 2.512 97 Y HA 0.513 5.062 4.550 -0.000 0.000 0.348 97 Y C 0.211 176.140 175.900 0.048 0.000 0.990 97 Y CA -0.667 57.459 58.100 0.043 0.000 1.033 97 Y CB 2.276 40.771 38.460 0.059 0.000 1.259 97 Y HN 0.690 nan 8.280 nan 0.000 0.461 98 K N 1.587 122.110 120.400 0.204 0.000 2.201 98 K HA 0.430 4.750 4.320 0.000 0.000 0.278 98 K C -0.981 175.721 176.600 0.169 0.000 1.027 98 K CA -0.283 56.090 56.287 0.143 0.000 0.909 98 K CB 0.772 33.327 32.500 0.092 0.000 1.062 98 K HN 0.719 nan 8.250 nan 0.000 0.465 99 T N 3.186 117.827 114.554 0.145 0.000 2.744 99 T HA 0.221 4.571 4.350 0.000 0.000 0.291 99 T C -0.784 173.969 174.700 0.089 0.000 0.957 99 T CA -0.285 61.903 62.100 0.145 0.000 1.002 99 T CB 1.205 70.168 68.868 0.159 0.000 0.919 99 T HN 0.507 nan 8.240 nan 0.000 0.468 100 T N 3.785 118.386 114.554 0.079 0.000 2.847 100 T HA 0.397 4.747 4.350 0.000 0.000 0.291 100 T C -0.434 174.281 174.700 0.025 0.000 0.998 100 T CA -0.735 61.393 62.100 0.045 0.000 0.967 100 T CB 1.656 70.553 68.868 0.048 0.000 0.954 100 T HN 0.470 nan 8.240 nan 0.000 0.441 101 Q N 2.349 122.145 119.800 -0.006 0.000 2.230 101 Q HA 0.782 5.122 4.340 0.000 0.000 0.253 101 Q C -0.942 175.052 176.000 -0.010 0.000 0.919 101 Q CA -0.334 55.451 55.803 -0.029 0.000 0.908 101 Q CB 1.135 29.820 28.738 -0.089 0.000 1.245 101 Q HN 0.920 nan 8.270 nan 0.000 0.437 102 A N 3.535 126.357 122.820 0.003 0.000 2.566 102 A HA 0.581 4.901 4.320 0.000 0.000 0.290 102 A C -1.617 175.976 177.584 0.015 0.000 1.071 102 A CA -0.994 51.048 52.037 0.009 0.000 0.658 102 A CB 1.193 20.206 19.000 0.023 0.000 1.285 102 A HN 0.843 nan 8.150 nan 0.000 0.427 103 N N 0.722 119.425 118.700 0.004 0.000 2.511 103 N HA 0.507 5.247 4.740 0.000 0.000 0.249 103 N C -0.936 174.561 175.510 -0.021 0.000 0.971 103 N CA -0.444 52.600 53.050 -0.010 0.000 0.938 103 N CB 1.377 39.847 38.487 -0.029 0.000 1.131 103 N HN 0.474 nan 8.380 nan 0.000 0.505 104 K N 0.851 121.246 120.400 -0.008 0.000 2.444 104 K HA 0.391 4.711 4.320 0.000 0.000 0.252 104 K C -0.861 175.723 176.600 -0.026 0.000 0.993 104 K CA -0.866 55.423 56.287 0.004 0.000 0.847 104 K CB 1.842 34.394 32.500 0.086 0.000 1.340 104 K HN 0.471 nan 8.250 nan 0.000 0.446 105 H N 1.714 120.814 119.070 0.050 0.000 2.652 105 H HA 0.207 4.763 4.556 0.000 0.000 0.349 105 H C 0.303 175.643 175.328 0.019 0.000 1.099 105 H CA -0.028 56.040 56.048 0.034 0.000 1.417 105 H CB 0.833 30.605 29.762 0.016 0.000 1.457 105 H HN 0.491 nan 8.280 nan 0.000 0.568 106 I N 0.076 120.713 120.570 0.111 0.000 2.676 106 I HA 0.508 4.678 4.170 0.000 0.000 0.309 106 I C -0.484 175.546 176.117 -0.145 0.000 0.990 106 I CA -0.937 60.352 61.300 -0.018 0.000 1.168 106 I CB 1.432 39.452 38.000 0.033 0.000 1.343 106 I HN 0.330 nan 8.210 nan 0.000 0.482 107 I N 5.459 125.808 120.570 -0.368 0.000 2.439 107 I HA 0.436 4.606 4.170 0.000 0.000 0.285 107 I C -0.451 175.374 176.117 -0.486 0.000 1.021 107 I CA -0.826 60.277 61.300 -0.328 0.000 1.091 107 I CB 1.884 39.735 38.000 -0.248 0.000 1.242 107 I HN 0.545 nan 8.210 nan 0.000 0.439 108 V N 2.677 122.416 119.914 -0.291 0.000 2.864 108 V HA 0.946 5.066 4.120 0.000 0.000 0.314 108 V C -0.050 175.984 176.094 -0.100 0.000 1.073 108 V CA -0.741 61.410 62.300 -0.249 0.000 0.956 108 V CB 1.754 33.437 31.823 -0.232 0.000 1.023 108 V HN 0.720 nan 8.190 nan 0.000 0.435 109 A N 2.121 124.923 122.820 -0.030 0.000 2.290 109 A HA 0.745 5.065 4.320 0.000 0.000 0.310 109 A C -0.092 177.429 177.584 -0.105 0.000 1.202 109 A CA -0.344 51.706 52.037 0.021 0.000 0.837 109 A CB 0.433 19.518 19.000 0.142 0.000 1.139 109 A HN 1.125 nan 8.150 nan 0.000 0.509 110 c N 1.657 120.157 118.600 -0.167 0.000 2.435 110 c HA 0.835 5.405 4.570 0.000 0.000 0.333 110 c C 0.294 174.047 174.090 -0.563 0.000 1.202 110 c CA -0.419 55.577 56.329 -0.556 0.000 1.830 110 c CB 0.620 42.491 42.510 -1.065 0.000 2.326 110 c HN 0.962 nan 8.230 nan 0.000 0.507 111 E N 0.036 119.956 120.200 -0.466 0.000 2.445 111 E HA 0.582 4.932 4.350 0.000 0.000 0.279 111 E C -0.059 176.580 176.600 0.065 0.000 1.018 111 E CA -0.172 56.189 56.400 -0.064 0.000 0.816 111 E CB 2.177 31.876 29.700 -0.002 0.000 1.356 111 E HN 1.200 nan 8.360 nan 0.000 0.462 112 G N 1.725 110.641 108.800 0.193 0.000 2.693 112 G HA2 -0.246 3.714 3.960 0.000 0.000 0.226 112 G HA3 -0.246 3.714 3.960 0.000 0.000 0.226 112 G C -0.683 174.319 174.900 0.170 0.000 1.354 112 G CA -0.080 45.103 45.100 0.138 0.000 0.873 112 G HN 0.569 nan 8.290 nan 0.000 0.562 113 N N 0.824 119.577 118.700 0.088 0.000 2.549 113 N HA 0.461 5.201 4.740 0.000 0.000 0.290 113 N C -2.343 173.191 175.510 0.040 0.000 1.122 113 N CA -0.900 52.187 53.050 0.063 0.000 0.885 113 N CB 1.568 40.073 38.487 0.030 0.000 1.455 113 N HN 0.650 nan 8.380 nan 0.000 0.521 114 P HA 0.098 nan 4.420 nan 0.000 0.269 114 P C -0.951 176.406 177.300 0.096 0.000 1.215 114 P CA -0.038 63.094 63.100 0.053 0.000 0.780 114 P CB 0.455 32.172 31.700 0.028 0.000 0.898 115 Y N 2.425 122.685 120.300 -0.066 0.000 2.624 115 Y HA 0.339 4.889 4.550 0.000 0.000 0.354 115 Y C 0.245 176.073 175.900 -0.120 0.000 1.051 115 Y CA -0.360 57.687 58.100 -0.090 0.000 1.377 115 Y CB -0.313 38.081 38.460 -0.110 0.000 1.168 115 Y HN 0.238 nan 8.280 nan 0.000 0.525 116 V N 4.050 123.827 119.914 -0.229 0.000 3.102 116 V HA 0.762 4.882 4.120 0.000 0.000 0.312 116 V C -2.928 172.922 176.094 -0.406 0.000 1.135 116 V CA -3.322 58.810 62.300 -0.279 0.000 1.022 116 V CB 2.020 33.748 31.823 -0.159 0.000 1.056 116 V HN 0.451 nan 8.190 nan 0.000 0.436 117 P HA 0.270 nan 4.420 nan 0.000 0.271 117 P C 0.469 177.369 177.300 -0.667 0.000 1.220 117 P CA 0.270 62.946 63.100 -0.707 0.000 0.768 117 P CB 1.059 32.062 31.700 -1.162 0.000 0.848 118 V N 0.004 119.718 119.914 -0.332 0.000 3.604 118 V HA 0.354 4.474 4.120 0.000 0.000 0.277 118 V C 0.171 176.425 176.094 0.267 0.000 1.399 118 V CA 0.355 62.640 62.300 -0.026 0.000 1.034 118 V CB -0.972 30.853 31.823 0.003 0.000 0.824 118 V HN 0.624 nan 8.190 nan 0.000 0.439 119 H N -0.561 118.591 119.070 0.136 0.000 3.038 119 H HA 0.557 5.113 4.556 0.000 0.000 0.362 119 H C -1.963 173.526 175.328 0.267 0.000 1.167 119 H CA -0.861 55.353 56.048 0.276 0.000 1.197 119 H CB 1.824 31.659 29.762 0.122 0.000 1.840 119 H HN 0.095 nan 8.280 nan 0.000 0.540 120 F N 4.693 124.344 119.950 -0.499 0.000 2.375 120 F HA 0.212 4.740 4.527 0.001 0.000 0.362 120 F C 0.483 175.768 175.800 -0.859 0.000 1.129 120 F CA -0.115 57.516 58.000 -0.615 0.000 1.154 120 F CB 0.747 39.163 39.000 -0.973 0.000 1.205 120 F HN 0.802 nan 8.300 nan 0.000 0.513 121 D N 3.503 123.384 120.400 -0.865 0.000 2.144 121 D HA 0.332 4.973 4.640 0.000 0.000 0.207 121 D C -0.003 176.158 176.300 -0.231 0.000 0.970 121 D CA 1.341 55.106 54.000 -0.391 0.000 0.853 121 D CB 0.398 41.118 40.800 -0.132 0.000 1.007 121 D HN 0.575 nan 8.370 nan 0.000 0.469 122 A N -1.308 121.250 122.820 -0.437 0.000 2.540 122 A HA 0.589 4.909 4.320 0.000 0.000 0.291 122 A C -1.457 176.045 177.584 -0.136 0.000 1.083 122 A CA -0.259 51.701 52.037 -0.129 0.000 0.650 122 A CB 0.850 19.810 19.000 -0.066 0.000 1.292 122 A HN 0.177 nan 8.150 nan 0.000 0.435 123 S N -0.592 115.160 115.700 0.087 0.000 2.536 123 S HA 0.873 5.343 4.470 0.000 0.000 0.287 123 S C -0.305 174.350 174.600 0.092 0.000 1.101 123 S CA 0.034 58.310 58.200 0.125 0.000 0.950 123 S CB 1.012 64.359 63.200 0.245 0.000 1.056 123 S HN 2.321 nan 8.310 nan 0.000 0.481 124 V N 0.000 119.979 119.914 0.108 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.363 62.300 0.105 0.000 1.235 124 V CB 0.000 31.846 31.823 0.038 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556