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 2wj9_1_A DATA FIRST_RESID 9 DATA SEQUENCE TSSACAPETG LQQLVATIVP DEQRISFWPQ HFGLIPQWVT LEPRVFGWMD DATA SEQUENCE RLcXXXcXXI WNLYTLNNGG AFMAPEXXXX XXETWVLFNA MNGNRAEMSP DATA SEQUENCE EAAGIAACLM TYSHHACRTE CYAMTVHYYR LRDYALQHPE CSAIMRIID 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 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.583 174.700 -0.194 0.000 1.109 9 T CA 0.000 61.944 62.100 -0.259 0.000 1.349 9 T CB 0.000 68.623 68.868 -0.408 0.000 0.612 10 S N 1.121 116.704 115.700 -0.195 0.000 2.475 10 S HA 0.772 5.253 4.470 0.018 0.000 0.298 10 S C -0.528 173.988 174.600 -0.141 0.000 1.119 10 S CA -0.094 58.004 58.200 -0.170 0.000 1.085 10 S CB 1.643 64.715 63.200 -0.213 0.000 1.028 10 S HN 0.386 nan 8.310 nan 0.000 0.489 11 S N 2.880 118.507 115.700 -0.122 0.000 2.536 11 S HA 0.680 5.160 4.470 0.018 0.000 0.298 11 S C 0.766 175.312 174.600 -0.089 0.000 1.083 11 S CA -0.194 57.950 58.200 -0.093 0.000 0.995 11 S CB 1.361 64.517 63.200 -0.073 0.000 1.058 11 S HN 1.042 nan 8.310 nan 0.000 0.488 12 A N 2.379 125.157 122.820 -0.070 0.000 2.168 12 A HA 0.141 4.472 4.320 0.018 0.000 0.215 12 A C 1.239 178.791 177.584 -0.054 0.000 1.152 12 A CA 0.220 52.221 52.037 -0.059 0.000 0.716 12 A CB -0.913 18.059 19.000 -0.047 0.000 0.794 12 A HN 0.825 nan 8.150 nan 0.000 0.465 13 C N 1.623 120.892 119.300 -0.052 0.000 2.555 13 C HA 0.585 5.056 4.460 0.018 0.000 0.385 13 C C 0.758 175.722 174.990 -0.043 0.000 1.296 13 C CA -0.242 58.749 59.018 -0.045 0.000 1.757 13 C CB -1.082 26.634 27.740 -0.040 0.000 2.445 13 C HN 0.594 nan 8.230 nan 0.000 0.571 14 A N 8.512 131.308 122.820 -0.040 0.000 2.399 14 A HA 0.582 4.913 4.320 0.018 0.000 0.327 14 A C -0.926 176.641 177.584 -0.028 0.000 1.367 14 A CA -0.830 51.186 52.037 -0.035 0.000 0.842 14 A CB 0.463 19.439 19.000 -0.040 0.000 1.142 14 A HN 0.867 nan 8.150 nan 0.000 0.495 15 P HA -0.015 nan 4.420 nan 0.000 0.236 15 P C 0.151 177.444 177.300 -0.011 0.000 1.177 15 P CA 0.375 63.465 63.100 -0.016 0.000 0.773 15 P CB 0.191 31.883 31.700 -0.014 0.000 0.878 16 E N 1.367 121.562 120.200 -0.008 0.000 2.360 16 E HA 0.085 4.445 4.350 0.018 0.000 0.269 16 E C 0.166 176.763 176.600 -0.005 0.000 1.022 16 E CA 0.315 56.714 56.400 -0.001 0.000 0.887 16 E CB 1.020 30.725 29.700 0.009 0.000 0.990 16 E HN 0.132 nan 8.360 nan 0.000 0.426 17 T N 0.614 115.167 114.554 -0.002 0.000 3.499 17 T HA 0.299 4.659 4.350 0.018 0.000 0.227 17 T C 1.141 175.842 174.700 0.002 0.000 0.946 17 T CA 0.378 62.476 62.100 -0.004 0.000 1.368 17 T CB -0.710 68.155 68.868 -0.005 0.000 1.227 17 T HN 0.511 nan 8.240 nan 0.000 0.398 18 G N 1.380 110.182 108.800 0.004 0.000 2.525 18 G HA2 0.510 4.481 3.960 0.018 0.000 0.276 18 G HA3 0.510 4.481 3.960 0.018 0.000 0.276 18 G C -0.445 174.462 174.900 0.012 0.000 1.388 18 G CA -0.948 44.156 45.100 0.007 0.000 1.050 18 G HN 0.616 nan 8.290 nan 0.000 0.520 19 L N 1.140 122.371 121.223 0.013 0.000 2.462 19 L HA 0.153 4.503 4.340 0.018 0.000 0.283 19 L C 1.108 177.989 176.870 0.020 0.000 1.166 19 L CA -0.262 54.589 54.840 0.018 0.000 0.964 19 L CB -0.086 41.981 42.059 0.014 0.000 1.294 19 L HN 0.644 nan 8.230 nan 0.000 0.449 20 Q N 2.331 122.146 119.800 0.025 0.000 2.340 20 Q HA 0.139 4.490 4.340 0.018 0.000 0.249 20 Q C -0.232 175.791 176.000 0.038 0.000 0.957 20 Q CA -0.763 55.057 55.803 0.028 0.000 0.882 20 Q CB 1.121 29.876 28.738 0.028 0.000 1.235 20 Q HN 0.363 nan 8.270 nan 0.000 0.439 21 Q N 2.845 122.666 119.800 0.036 0.000 2.281 21 Q HA 0.271 4.622 4.340 0.018 0.000 0.267 21 Q C -1.496 174.546 176.000 0.069 0.000 1.053 21 Q CA 0.277 56.107 55.803 0.045 0.000 0.905 21 Q CB 0.449 29.207 28.738 0.033 0.000 1.195 21 Q HN 0.665 nan 8.270 nan 0.000 0.398 22 L N 4.001 125.290 121.223 0.109 0.000 2.322 22 L HA 0.660 5.011 4.340 0.018 0.000 0.279 22 L C -0.714 176.272 176.870 0.195 0.000 1.036 22 L CA -1.174 53.762 54.840 0.160 0.000 0.807 22 L CB 1.766 43.974 42.059 0.249 0.000 1.226 22 L HN 0.348 nan 8.230 nan 0.000 0.433 23 V N 1.636 121.626 119.914 0.126 0.000 2.588 23 V HA 0.629 4.760 4.120 0.018 0.000 0.304 23 V C -0.025 176.076 176.094 0.011 0.000 1.042 23 V CA -0.685 61.677 62.300 0.104 0.000 0.877 23 V CB 1.784 33.649 31.823 0.071 0.000 0.996 23 V HN 0.849 nan 8.190 nan 0.000 0.425 24 A N 3.002 125.811 122.820 -0.018 0.000 2.290 24 A HA 0.795 5.126 4.320 0.018 0.000 0.310 24 A C 0.089 177.710 177.584 0.063 0.000 1.202 24 A CA -0.324 51.667 52.037 -0.077 0.000 0.837 24 A CB 0.635 19.511 19.000 -0.207 0.000 1.139 24 A HN 0.766 nan 8.150 nan 0.000 0.509 25 T N 3.211 117.822 114.554 0.095 0.000 2.812 25 T HA 0.391 4.751 4.350 0.018 0.000 0.282 25 T C 0.138 174.904 174.700 0.110 0.000 0.990 25 T CA -0.160 62.004 62.100 0.106 0.000 0.960 25 T CB 0.926 69.825 68.868 0.051 0.000 0.948 25 T HN 0.615 nan 8.240 nan 0.000 0.438 26 I N 3.539 124.156 120.570 0.079 0.000 2.752 26 I HA 0.134 4.314 4.170 0.018 0.000 0.287 26 I C -0.079 175.927 176.117 -0.185 0.000 1.188 26 I CA -0.127 61.052 61.300 -0.203 0.000 1.427 26 I CB 0.603 38.493 38.000 -0.184 0.000 1.365 26 I HN 0.300 nan 8.210 nan 0.000 0.585 27 V N 9.452 129.188 119.914 -0.296 0.000 2.488 27 V HA 0.194 4.325 4.120 0.018 0.000 0.277 27 V C -1.918 174.098 176.094 -0.129 0.000 1.046 27 V CA -1.255 60.944 62.300 -0.168 0.000 0.986 27 V CB 0.496 32.196 31.823 -0.204 0.000 0.989 27 V HN 0.699 nan 8.190 nan 0.000 0.475 28 P HA 0.110 nan 4.420 nan 0.000 0.269 28 P C 0.389 177.667 177.300 -0.035 0.000 1.209 28 P CA -0.184 62.891 63.100 -0.041 0.000 0.776 28 P CB 0.599 32.290 31.700 -0.014 0.000 0.876 29 D N 1.520 121.903 120.400 -0.029 0.000 2.133 29 D HA -0.191 4.460 4.640 0.018 0.000 0.195 29 D C 1.489 177.792 176.300 0.005 0.000 0.997 29 D CA 1.620 55.612 54.000 -0.014 0.000 0.840 29 D CB -0.266 40.531 40.800 -0.006 0.000 0.947 29 D HN 0.515 nan 8.370 nan 0.000 0.452 30 E N 0.494 120.699 120.200 0.008 0.000 2.097 30 E HA -0.186 4.175 4.350 0.018 0.000 0.196 30 E C 1.933 178.551 176.600 0.030 0.000 1.000 30 E CA 1.092 57.503 56.400 0.019 0.000 0.804 30 E CB -0.215 29.493 29.700 0.014 0.000 0.740 30 E HN 0.439 nan 8.360 nan 0.000 0.454 31 Q N -0.310 119.508 119.800 0.029 0.000 2.360 31 Q HA 0.160 4.510 4.340 0.018 0.000 0.202 31 Q C 1.752 177.801 176.000 0.081 0.000 0.915 31 Q CA -0.127 55.707 55.803 0.052 0.000 0.943 31 Q CB 0.287 29.057 28.738 0.053 0.000 1.064 31 Q HN 0.156 nan 8.270 nan 0.000 0.511 32 R N 0.557 121.088 120.500 0.051 0.000 2.083 32 R HA -0.175 4.176 4.340 0.018 0.000 0.237 32 R C 2.070 178.456 176.300 0.144 0.000 1.137 32 R CA 1.398 57.530 56.100 0.054 0.000 0.951 32 R CB -0.384 29.925 30.300 0.015 0.000 0.851 32 R HN 0.192 nan 8.270 nan 0.000 0.434 33 I N 1.079 121.727 120.570 0.130 0.000 2.335 33 I HA -0.240 3.940 4.170 0.018 0.000 0.251 33 I C 1.675 177.910 176.117 0.197 0.000 1.129 33 I CA 1.707 63.103 61.300 0.160 0.000 1.402 33 I CB -0.094 37.974 38.000 0.114 0.000 1.069 33 I HN 0.114 nan 8.210 nan 0.000 0.424 34 S N -1.068 114.729 115.700 0.163 0.000 2.556 34 S HA 0.023 4.504 4.470 0.018 0.000 0.216 34 S C 1.737 176.423 174.600 0.143 0.000 0.970 34 S CA -0.240 58.038 58.200 0.129 0.000 0.912 34 S CB -1.066 62.169 63.200 0.059 0.000 0.790 34 S HN 0.461 nan 8.310 nan 0.000 0.504 35 F N 1.912 121.895 119.950 0.055 0.000 2.046 35 F HA -0.031 4.507 4.527 0.017 0.000 0.297 35 F C 1.766 177.597 175.800 0.052 0.000 1.123 35 F CA 1.529 59.535 58.000 0.010 0.000 1.199 35 F CB -0.522 38.368 39.000 -0.184 0.000 0.972 35 F HN 0.232 nan 8.300 nan 0.000 0.474 36 W N 1.206 122.640 121.300 0.223 0.000 2.378 36 W HA -0.099 4.572 4.660 0.019 0.000 0.313 36 W C -0.257 176.128 176.519 -0.223 0.000 1.197 36 W CA 1.395 58.822 57.345 0.136 0.000 1.304 36 W CB -2.072 27.616 29.460 0.380 0.000 1.148 36 W HN 0.070 nan 8.180 nan 0.000 0.494 37 P HA -0.231 nan 4.420 nan 0.000 0.218 37 P C 1.306 178.326 177.300 -0.467 0.000 1.149 37 P CA 1.826 64.461 63.100 -0.775 0.000 0.817 37 P CB -0.239 31.194 31.700 -0.446 0.000 0.785 38 Q N -0.933 118.670 119.800 -0.328 0.000 2.124 38 Q HA -0.183 4.168 4.340 0.018 0.000 0.202 38 Q C 2.026 177.678 176.000 -0.581 0.000 0.977 38 Q CA 1.327 56.876 55.803 -0.423 0.000 0.850 38 Q CB -0.192 28.285 28.738 -0.435 0.000 0.901 38 Q HN 0.390 nan 8.270 nan 0.000 0.429 39 H N -2.217 116.590 119.070 -0.439 0.000 2.582 39 H HA 0.071 4.638 4.556 0.018 0.000 0.269 39 H C 0.444 175.340 175.328 -0.720 0.000 0.962 39 H CA 0.612 56.293 56.048 -0.611 0.000 1.230 39 H CB 0.576 29.793 29.762 -0.908 0.000 1.445 39 H HN 0.274 nan 8.280 nan 0.000 0.528 40 F N -0.883 118.959 119.950 -0.179 0.000 2.798 40 F HA 0.278 4.817 4.527 0.020 0.000 0.328 40 F C 2.238 177.852 175.800 -0.310 0.000 1.098 40 F CA -0.055 57.884 58.000 -0.102 0.000 1.172 40 F CB 0.502 39.547 39.000 0.074 0.000 1.072 40 F HN 0.020 nan 8.300 nan 0.000 0.555 41 G N 0.349 108.852 108.800 -0.495 0.000 2.470 41 G HA2 -0.160 3.811 3.960 0.018 0.000 0.220 41 G HA3 -0.160 3.811 3.960 0.018 0.000 0.220 41 G C 1.346 176.054 174.900 -0.321 0.000 1.121 41 G CA 0.719 45.275 45.100 -0.906 0.000 0.766 41 G HN 0.201 nan 8.290 nan 0.000 0.553 42 L N 0.364 121.520 121.223 -0.112 0.000 2.591 42 L HA 0.406 4.757 4.340 0.018 0.000 0.228 42 L C 0.628 177.575 176.870 0.129 0.000 1.133 42 L CA 0.065 54.919 54.840 0.023 0.000 0.880 42 L CB 0.051 42.108 42.059 -0.003 0.000 1.033 42 L HN 0.104 nan 8.230 nan 0.000 0.450 43 I N 0.603 121.302 120.570 0.216 0.000 2.336 43 I HA 0.264 4.444 4.170 0.018 0.000 0.292 43 I C -1.990 174.362 176.117 0.392 0.000 0.991 43 I CA -2.118 59.363 61.300 0.301 0.000 1.227 43 I CB 1.150 39.377 38.000 0.378 0.000 1.366 43 I HN -0.145 nan 8.210 nan 0.000 0.466 44 P HA -0.060 nan 4.420 nan 0.000 0.263 44 P C -0.521 176.963 177.300 0.306 0.000 1.175 44 P CA 0.383 63.625 63.100 0.236 0.000 0.761 44 P CB 0.220 31.997 31.700 0.128 0.000 0.794 45 Q N 0.333 120.232 119.800 0.166 0.000 2.494 45 Q HA -0.212 4.139 4.340 0.018 0.000 0.266 45 Q C 0.935 176.922 176.000 -0.022 0.000 1.053 45 Q CA 0.644 56.477 55.803 0.050 0.000 1.029 45 Q CB -1.935 26.913 28.738 0.183 0.000 1.423 45 Q HN 0.758 nan 8.270 nan 0.000 0.516 46 W N -0.272 121.055 121.300 0.045 0.000 2.392 46 W HA -0.140 4.531 4.660 0.018 0.000 0.279 46 W C 1.443 177.852 176.519 -0.183 0.000 1.225 46 W CA 1.365 58.695 57.345 -0.025 0.000 1.233 46 W CB -1.087 28.448 29.460 0.124 0.000 1.122 46 W HN 0.258 nan 8.180 nan 0.000 0.561 47 V N 1.482 120.850 119.914 -0.911 0.000 2.867 47 V HA -0.228 3.903 4.120 0.018 0.000 0.260 47 V C 2.356 178.108 176.094 -0.570 0.000 1.099 47 V CA 2.592 64.362 62.300 -0.883 0.000 1.122 47 V CB -1.778 29.477 31.823 -0.948 0.000 0.708 47 V HN 0.295 nan 8.190 nan 0.000 0.490 48 T N -2.411 111.865 114.554 -0.463 0.000 3.088 48 T HA 0.151 4.512 4.350 0.018 0.000 0.259 48 T C 1.713 176.120 174.700 -0.488 0.000 1.122 48 T CA 0.918 62.775 62.100 -0.404 0.000 1.095 48 T CB -0.368 68.331 68.868 -0.281 0.000 0.930 48 T HN 0.479 nan 8.240 nan 0.000 0.508 49 L N 0.672 121.536 121.223 -0.598 0.000 2.017 49 L HA -0.037 4.314 4.340 0.018 0.000 0.208 49 L C 3.062 179.439 176.870 -0.822 0.000 1.073 49 L CA 1.903 56.358 54.840 -0.641 0.000 0.745 49 L CB -0.597 41.082 42.059 -0.633 0.000 0.894 49 L HN 0.385 nan 8.230 nan 0.000 0.432 50 E N 0.589 120.026 120.200 -1.272 0.000 2.023 50 E HA -0.221 4.140 4.350 0.018 0.000 0.196 50 E C -0.573 175.332 176.600 -1.159 0.000 1.003 50 E CA 1.812 57.432 56.400 -1.300 0.000 0.809 50 E CB -0.793 28.124 29.700 -1.305 0.000 0.755 50 E HN 0.304 nan 8.360 nan 0.000 0.449 51 P HA -0.144 nan 4.420 nan 0.000 0.218 51 P C 1.077 178.197 177.300 -0.301 0.000 1.149 51 P CA 1.339 64.165 63.100 -0.456 0.000 0.817 51 P CB -0.217 31.329 31.700 -0.256 0.000 0.785 52 R N -0.425 119.898 120.500 -0.296 0.000 2.115 52 R HA -0.021 4.330 4.340 0.018 0.000 0.230 52 R C 2.320 178.630 176.300 0.016 0.000 1.111 52 R CA 0.839 56.870 56.100 -0.116 0.000 0.976 52 R CB -0.832 29.423 30.300 -0.074 0.000 0.870 52 R HN 0.084 nan 8.270 nan 0.000 0.445 53 V N 0.583 120.417 119.914 -0.133 0.000 2.307 53 V HA -0.232 3.898 4.120 0.018 0.000 0.245 53 V C 1.958 178.105 176.094 0.088 0.000 1.045 53 V CA 1.636 63.922 62.300 -0.024 0.000 1.024 53 V CB -0.522 31.202 31.823 -0.165 0.000 0.651 53 V HN 0.133 nan 8.190 nan 0.000 0.449 54 F N 1.662 121.504 119.950 -0.179 0.000 2.120 54 F HA -0.111 4.424 4.527 0.014 0.000 0.300 54 F C 2.431 178.250 175.800 0.030 0.000 1.095 54 F CA 1.278 59.216 58.000 -0.103 0.000 1.249 54 F CB -1.716 37.174 39.000 -0.182 0.000 0.995 54 F HN 0.218 nan 8.300 nan 0.000 0.480 55 G N -1.580 107.313 108.800 0.155 0.000 2.402 55 G HA2 -0.258 3.713 3.960 0.018 0.000 0.216 55 G HA3 -0.258 3.713 3.960 0.018 0.000 0.216 55 G C 1.591 176.484 174.900 -0.011 0.000 1.162 55 G CA 0.421 45.531 45.100 0.017 0.000 0.777 55 G HN 0.389 nan 8.290 nan 0.000 0.539 56 W N -0.124 121.196 121.300 0.033 0.000 2.363 56 W HA 0.051 4.734 4.660 0.038 0.000 0.296 56 W C 2.631 179.207 176.519 0.094 0.000 1.212 56 W CA 1.013 58.373 57.345 0.026 0.000 1.260 56 W CB -0.101 29.357 29.460 -0.004 0.000 1.131 56 W HN 0.189 nan 8.180 nan 0.000 0.530 57 M N 0.560 120.405 119.600 0.410 0.000 2.117 57 M HA -0.193 4.297 4.480 0.018 0.000 0.262 57 M C 1.387 177.816 176.300 0.216 0.000 1.065 57 M CA 1.922 57.446 55.300 0.374 0.000 1.114 57 M CB -0.781 32.157 32.600 0.563 0.000 1.361 57 M HN -0.210 nan 8.290 nan 0.000 0.408 58 D N -0.421 120.075 120.400 0.161 0.000 2.104 58 D HA -0.197 4.454 4.640 0.018 0.000 0.194 58 D C 2.161 178.481 176.300 0.033 0.000 0.994 58 D CA 1.340 55.377 54.000 0.061 0.000 0.830 58 D CB -0.369 40.447 40.800 0.026 0.000 0.959 58 D HN 0.397 nan 8.370 nan 0.000 0.452 59 R N -0.010 120.499 120.500 0.015 0.000 2.070 59 R HA -0.033 4.318 4.340 0.018 0.000 0.233 59 R C 2.481 178.829 176.300 0.080 0.000 1.137 59 R CA 0.832 56.921 56.100 -0.019 0.000 0.945 59 R CB -0.247 29.943 30.300 -0.184 0.000 0.845 59 R HN 0.176 nan 8.270 nan 0.000 0.430 60 L N -0.116 121.203 121.223 0.160 0.000 2.156 60 L HA -0.076 4.275 4.340 0.018 0.000 0.208 60 L C 1.362 178.327 176.870 0.159 0.000 1.095 60 L CA 0.078 55.029 54.840 0.184 0.000 0.770 60 L CB -0.097 42.101 42.059 0.232 0.000 0.914 60 L HN 0.274 nan 8.230 nan 0.000 0.439 69 W N 5.932 127.281 121.300 0.083 0.000 2.449 69 W HA 0.618 5.285 4.660 0.013 0.000 0.331 69 W C -0.016 176.513 176.519 0.016 0.000 1.119 69 W CA -0.113 57.303 57.345 0.118 0.000 1.240 69 W CB 0.957 30.562 29.460 0.241 0.000 1.251 69 W HN 0.353 nan 8.180 nan 0.000 0.576 70 N N 2.307 121.100 118.700 0.156 0.000 2.417 70 N HA 0.527 5.278 4.740 0.018 0.000 0.300 70 N C -1.029 174.249 175.510 -0.387 0.000 1.102 70 N CA -0.685 52.261 53.050 -0.173 0.000 0.886 70 N CB 1.535 39.838 38.487 -0.306 0.000 1.203 70 N HN 0.194 nan 8.380 nan 0.000 0.496 71 L N 1.760 122.569 121.223 -0.691 0.000 2.322 71 L HA 0.514 4.865 4.340 0.018 0.000 0.279 71 L C -0.920 175.279 176.870 -1.118 0.000 1.036 71 L CA -0.729 53.537 54.840 -0.957 0.000 0.807 71 L CB 0.553 41.853 42.059 -1.265 0.000 1.226 71 L HN 0.402 nan 8.230 nan 0.000 0.433 72 Y N -0.329 119.537 120.300 -0.723 0.000 2.524 72 Y HA 0.493 5.054 4.550 0.017 0.000 0.347 72 Y C 0.359 176.051 175.900 -0.347 0.000 1.005 72 Y CA -0.925 56.816 58.100 -0.598 0.000 1.025 72 Y CB 2.461 40.283 38.460 -1.063 0.000 1.275 72 Y HN 0.568 nan 8.280 nan 0.000 0.460 73 T N 0.425 114.960 114.554 -0.032 0.000 2.918 73 T HA 0.836 5.197 4.350 0.018 0.000 0.286 73 T C -0.881 173.823 174.700 0.007 0.000 1.026 73 T CA -0.817 61.269 62.100 -0.023 0.000 1.031 73 T CB 1.231 70.097 68.868 -0.004 0.000 1.046 73 T HN 0.508 nan 8.240 nan 0.000 0.479 74 L N 2.570 123.805 121.223 0.020 0.000 2.334 74 L HA 0.453 4.804 4.340 0.018 0.000 0.273 74 L C 1.331 178.214 176.870 0.021 0.000 1.013 74 L CA -1.234 53.610 54.840 0.006 0.000 0.816 74 L CB 1.717 43.787 42.059 0.019 0.000 1.278 74 L HN 0.852 nan 8.230 nan 0.000 0.431 75 N N 0.899 119.613 118.700 0.024 0.000 2.571 75 N HA -0.137 4.614 4.740 0.018 0.000 0.189 75 N C 0.465 175.991 175.510 0.026 0.000 1.154 75 N CA 0.394 53.460 53.050 0.028 0.000 0.907 75 N CB -0.409 38.097 38.487 0.032 0.000 0.977 75 N HN 0.691 nan 8.380 nan 0.000 0.449 76 N N -0.725 117.994 118.700 0.031 0.000 2.230 76 N HA 0.154 4.905 4.740 0.018 0.000 0.202 76 N C 1.060 176.572 175.510 0.003 0.000 1.119 76 N CA 0.376 53.439 53.050 0.023 0.000 0.851 76 N CB -0.054 38.457 38.487 0.040 0.000 0.990 76 N HN 0.260 nan 8.380 nan 0.000 0.497 77 G N -1.539 107.263 108.800 0.004 0.000 2.175 77 G HA2 -0.176 3.795 3.960 0.018 0.000 0.244 77 G HA3 -0.176 3.795 3.960 0.018 0.000 0.244 77 G C 0.409 175.293 174.900 -0.027 0.000 0.982 77 G CA -0.067 45.020 45.100 -0.020 0.000 0.641 77 G HN 0.764 nan 8.290 nan 0.000 0.527 78 G N -0.380 108.439 108.800 0.031 0.000 2.651 78 G HA2 0.787 4.758 3.960 0.018 0.000 0.260 78 G HA3 0.787 4.758 3.960 0.018 0.000 0.260 78 G C 0.049 175.034 174.900 0.141 0.000 1.216 78 G CA 0.579 45.759 45.100 0.133 0.000 0.913 78 G HN 1.775 nan 8.290 nan 0.000 0.535 79 A N -0.601 122.400 122.820 0.302 0.000 2.594 79 A HA 0.790 5.121 4.320 0.018 0.000 0.296 79 A C -0.961 177.012 177.584 0.649 0.000 1.061 79 A CA -0.539 51.653 52.037 0.260 0.000 0.689 79 A CB 0.953 19.832 19.000 -0.201 0.000 1.280 79 A HN 1.906 nan 8.150 nan 0.000 0.406 80 F N -0.546 119.637 119.950 0.388 0.000 2.831 80 F HA 0.867 5.404 4.527 0.017 0.000 0.318 80 F C -0.965 175.013 175.800 0.297 0.000 1.174 80 F CA -1.118 57.111 58.000 0.382 0.000 0.918 80 F CB 1.315 40.476 39.000 0.269 0.000 1.364 80 F HN 0.809 nan 8.300 nan 0.000 0.475 81 M N 1.759 121.619 119.600 0.434 0.000 2.550 81 M HA 0.985 5.476 4.480 0.018 0.000 0.292 81 M C -1.778 174.987 176.300 0.774 0.000 1.221 81 M CA -0.878 54.659 55.300 0.395 0.000 0.873 81 M CB 2.481 35.286 32.600 0.341 0.000 1.727 81 M HN 1.260 nan 8.290 nan 0.000 0.459 82 A N 1.827 125.052 122.820 0.676 0.000 2.520 82 A HA 0.962 5.292 4.320 0.018 0.000 0.298 82 A C -3.121 174.483 177.584 0.034 0.000 1.051 82 A CA -1.349 50.926 52.037 0.398 0.000 0.690 82 A CB 1.785 21.019 19.000 0.391 0.000 1.281 82 A HN 0.630 nan 8.150 nan 0.000 0.402 83 P HA 0.471 nan 4.420 nan 0.000 0.278 83 P C -0.494 176.643 177.300 -0.272 0.000 1.258 83 P CA -0.023 62.680 63.100 -0.662 0.000 0.811 83 P CB 1.538 32.635 31.700 -1.005 0.000 1.063 92 T N 1.178 115.713 114.554 -0.031 0.000 2.886 92 T HA 0.601 4.962 4.350 0.018 0.000 0.292 92 T C -1.611 173.206 174.700 0.194 0.000 1.012 92 T CA -0.503 61.576 62.100 -0.034 0.000 0.982 92 T CB 0.578 69.450 68.868 0.007 0.000 1.018 92 T HN 0.248 nan 8.240 nan 0.000 0.451 93 W N 2.909 124.212 121.300 0.004 0.000 2.639 93 W HA 0.666 5.340 4.660 0.024 0.000 0.347 93 W C -0.768 175.764 176.519 0.022 0.000 1.067 93 W CA -1.197 56.155 57.345 0.011 0.000 1.218 93 W CB 1.042 30.507 29.460 0.009 0.000 1.393 93 W HN 0.315 nan 8.180 nan 0.000 0.557 94 V N 4.397 124.462 119.914 0.252 0.000 2.370 94 V HA 0.324 4.454 4.120 0.018 0.000 0.283 94 V C -0.256 175.940 176.094 0.171 0.000 1.023 94 V CA -0.744 61.657 62.300 0.167 0.000 0.857 94 V CB 0.710 32.598 31.823 0.109 0.000 0.985 94 V HN 0.208 nan 8.190 nan 0.000 0.443 95 L N 5.186 126.519 121.223 0.183 0.000 2.331 95 L HA 0.650 5.001 4.340 0.018 0.000 0.275 95 L C -0.693 176.326 176.870 0.249 0.000 1.022 95 L CA -0.206 54.751 54.840 0.196 0.000 0.812 95 L CB 1.613 43.777 42.059 0.175 0.000 1.257 95 L HN 0.613 nan 8.230 nan 0.000 0.435 96 F N 2.780 122.776 119.950 0.077 0.000 2.557 96 F HA 0.491 5.004 4.527 -0.023 0.000 0.316 96 F C -0.644 175.209 175.800 0.089 0.000 1.141 96 F CA -0.754 57.287 58.000 0.068 0.000 0.922 96 F CB 1.284 40.313 39.000 0.048 0.000 1.194 96 F HN 0.425 nan 8.300 nan 0.000 0.443 97 N N 4.438 122.771 118.700 -0.611 0.000 2.469 97 N HA 0.424 5.174 4.740 0.018 0.000 0.253 97 N C 0.404 175.409 175.510 -0.843 0.000 0.970 97 N CA 0.270 53.018 53.050 -0.504 0.000 0.940 97 N CB 1.807 40.194 38.487 -0.166 0.000 1.128 97 N HN 0.796 nan 8.380 nan 0.000 0.503 98 A N 4.652 127.042 122.820 -0.717 0.000 2.067 98 A HA -0.147 4.184 4.320 0.018 0.000 0.219 98 A C 2.081 179.576 177.584 -0.149 0.000 1.158 98 A CA 1.140 52.926 52.037 -0.419 0.000 0.661 98 A CB -0.595 18.348 19.000 -0.095 0.000 0.801 98 A HN 0.878 nan 8.150 nan 0.000 0.452 99 M N 0.451 119.998 119.600 -0.087 0.000 2.159 99 M HA -0.170 4.320 4.480 0.018 0.000 0.263 99 M C 1.144 177.436 176.300 -0.012 0.000 1.063 99 M CA 2.542 57.844 55.300 0.004 0.000 1.110 99 M CB -0.623 32.028 32.600 0.086 0.000 1.374 99 M HN 0.425 nan 8.290 nan 0.000 0.411 100 N N -0.723 117.946 118.700 -0.052 0.000 2.181 100 N HA 0.260 5.011 4.740 0.018 0.000 0.207 100 N C 1.103 176.602 175.510 -0.018 0.000 1.182 100 N CA 0.619 53.654 53.050 -0.025 0.000 0.893 100 N CB 0.345 38.822 38.487 -0.017 0.000 1.032 100 N HN 0.596 nan 8.380 nan 0.000 0.513 101 G N -0.138 108.618 108.800 -0.074 0.000 2.148 101 G HA2 -0.287 3.684 3.960 0.018 0.000 0.254 101 G HA3 -0.287 3.684 3.960 0.018 0.000 0.254 101 G C -0.712 174.279 174.900 0.151 0.000 0.981 101 G CA 0.021 45.160 45.100 0.065 0.000 0.670 101 G HN 0.441 nan 8.290 nan 0.000 0.528 102 N N 0.070 118.783 118.700 0.021 0.000 2.498 102 N HA 0.595 5.345 4.740 0.018 0.000 0.287 102 N C 0.190 175.803 175.510 0.171 0.000 1.097 102 N CA -0.286 52.818 53.050 0.091 0.000 0.973 102 N CB 1.283 39.791 38.487 0.035 0.000 1.153 102 N HN 0.477 nan 8.380 nan 0.000 0.472 103 R N 0.599 121.231 120.500 0.220 0.000 2.711 103 R HA 0.819 5.169 4.340 0.018 0.000 0.284 103 R C -1.449 174.931 176.300 0.134 0.000 0.968 103 R CA -0.757 55.487 56.100 0.239 0.000 0.924 103 R CB 1.317 31.758 30.300 0.234 0.000 1.162 103 R HN 0.667 nan 8.270 nan 0.000 0.465 104 A N 2.552 125.446 122.820 0.123 0.000 2.566 104 A HA 0.267 4.598 4.320 0.018 0.000 0.297 104 A C -1.536 176.102 177.584 0.090 0.000 1.059 104 A CA -0.709 51.379 52.037 0.085 0.000 0.691 104 A CB 1.709 20.745 19.000 0.060 0.000 1.282 104 A HN 0.774 nan 8.150 nan 0.000 0.401 105 E N 2.303 122.545 120.200 0.071 0.000 2.227 105 E HA 0.670 5.030 4.350 0.018 0.000 0.282 105 E C -0.336 176.293 176.600 0.048 0.000 1.015 105 E CA -0.329 56.114 56.400 0.073 0.000 0.823 105 E CB 0.665 30.399 29.700 0.057 0.000 1.081 105 E HN 0.773 nan 8.360 nan 0.000 0.396 106 M N 1.096 120.725 119.600 0.047 0.000 2.833 106 M HA 0.358 4.849 4.480 0.018 0.000 0.270 106 M C -0.849 175.400 176.300 -0.085 0.000 1.209 106 M CA -1.003 54.292 55.300 -0.009 0.000 0.826 106 M CB 1.508 34.099 32.600 -0.015 0.000 1.657 106 M HN 0.377 nan 8.290 nan 0.000 0.492 107 S N -0.134 115.482 115.700 -0.140 0.000 2.584 107 S HA 0.382 4.862 4.470 0.018 0.000 0.270 107 S C -2.199 172.126 174.600 -0.457 0.000 1.346 107 S CA -0.615 57.419 58.200 -0.277 0.000 1.018 107 S CB 0.262 63.358 63.200 -0.173 0.000 0.899 107 S HN 0.647 nan 8.310 nan 0.000 0.542 108 P HA -0.151 nan 4.420 nan 0.000 0.216 108 P C 1.499 178.541 177.300 -0.430 0.000 1.150 108 P CA 1.345 63.818 63.100 -1.044 0.000 0.843 108 P CB 0.010 31.014 31.700 -1.161 0.000 0.787 109 E N -0.307 119.739 120.200 -0.256 0.000 2.038 109 E HA -0.239 4.122 4.350 0.018 0.000 0.195 109 E C 1.937 178.470 176.600 -0.111 0.000 1.000 109 E CA 1.502 57.850 56.400 -0.086 0.000 0.803 109 E CB -0.509 29.191 29.700 -0.000 0.000 0.750 109 E HN 0.076 nan 8.360 nan 0.000 0.448 110 A N 1.202 123.916 122.820 -0.176 0.000 1.902 110 A HA -0.120 4.211 4.320 0.018 0.000 0.217 110 A C 2.396 179.899 177.584 -0.135 0.000 1.181 110 A CA 1.959 53.849 52.037 -0.245 0.000 0.623 110 A CB -0.756 18.126 19.000 -0.197 0.000 0.818 110 A HN 0.420 nan 8.150 nan 0.000 0.443 111 A N -0.442 122.340 122.820 -0.063 0.000 1.908 111 A HA 0.077 4.408 4.320 0.018 0.000 0.218 111 A C 2.430 180.085 177.584 0.119 0.000 1.181 111 A CA 2.042 54.123 52.037 0.074 0.000 0.627 111 A CB -1.433 17.704 19.000 0.229 0.000 0.818 111 A HN 0.755 nan 8.150 nan 0.000 0.445 112 G N -0.045 108.818 108.800 0.105 0.000 2.418 112 G HA2 -0.191 3.780 3.960 0.018 0.000 0.217 112 G HA3 -0.191 3.780 3.960 0.018 0.000 0.217 112 G C 1.529 176.548 174.900 0.199 0.000 1.158 112 G CA 1.112 46.366 45.100 0.258 0.000 0.771 112 G HN 0.488 nan 8.290 nan 0.000 0.545 113 I N 1.399 121.973 120.570 0.006 0.000 2.163 113 I HA -0.204 3.977 4.170 0.018 0.000 0.243 113 I C 3.316 179.342 176.117 -0.152 0.000 1.085 113 I CA 1.015 62.200 61.300 -0.191 0.000 1.347 113 I CB -0.265 37.496 38.000 -0.398 0.000 1.044 113 I HN 0.250 nan 8.210 nan 0.000 0.408 114 A N 0.832 123.589 122.820 -0.106 0.000 1.883 114 A HA -0.213 4.117 4.320 0.018 0.000 0.217 114 A C 2.566 180.089 177.584 -0.101 0.000 1.186 114 A CA 2.064 54.044 52.037 -0.095 0.000 0.624 114 A CB -0.970 18.004 19.000 -0.044 0.000 0.822 114 A HN 0.442 nan 8.150 nan 0.000 0.444 115 A N -1.023 121.809 122.820 0.020 0.000 1.908 115 A HA -0.204 4.126 4.320 0.018 0.000 0.218 115 A C 2.333 179.853 177.584 -0.106 0.000 1.181 115 A CA 1.819 53.893 52.037 0.061 0.000 0.627 115 A CB -1.321 17.872 19.000 0.322 0.000 0.818 115 A HN 0.623 nan 8.150 nan 0.000 0.445 116 C N -0.951 118.281 119.300 -0.114 0.000 2.446 116 C HA -0.016 4.455 4.460 0.018 0.000 0.277 116 C C 2.636 177.216 174.990 -0.684 0.000 1.275 116 C CA 0.919 59.687 59.018 -0.417 0.000 1.727 116 C CB -1.520 26.029 27.740 -0.319 0.000 2.010 116 C HN 0.632 nan 8.230 nan 0.000 0.486 117 L N -0.026 120.961 121.223 -0.393 0.000 2.042 117 L HA -0.208 4.143 4.340 0.018 0.000 0.210 117 L C 2.780 179.567 176.870 -0.138 0.000 1.076 117 L CA 1.324 56.056 54.840 -0.180 0.000 0.749 117 L CB -0.527 41.472 42.059 -0.101 0.000 0.893 117 L HN 0.326 nan 8.230 nan 0.000 0.432 118 M N -0.962 118.394 119.600 -0.407 0.000 2.132 118 M HA -0.140 4.351 4.480 0.018 0.000 0.263 118 M C 2.394 178.321 176.300 -0.622 0.000 1.065 118 M CA 1.809 56.669 55.300 -0.734 0.000 1.122 118 M CB -1.445 30.169 32.600 -1.644 0.000 1.365 118 M HN 0.228 nan 8.290 nan 0.000 0.411 119 T N 0.266 114.498 114.554 -0.537 0.000 2.684 119 T HA -0.161 4.200 4.350 0.018 0.000 0.267 119 T C 1.767 176.614 174.700 0.246 0.000 1.036 119 T CA 1.373 63.438 62.100 -0.058 0.000 1.148 119 T CB -0.353 68.528 68.868 0.022 0.000 0.863 119 T HN 0.183 nan 8.240 nan 0.000 0.436 120 Y N 2.120 122.495 120.300 0.124 0.000 2.163 120 Y HA -0.085 4.476 4.550 0.019 0.000 0.288 120 Y C 3.075 179.098 175.900 0.204 0.000 1.136 120 Y CA 0.481 58.720 58.100 0.231 0.000 1.147 120 Y CB -1.498 37.148 38.460 0.309 0.000 0.987 120 Y HN 0.323 nan 8.280 nan 0.000 0.509 121 S N -0.714 115.151 115.700 0.275 0.000 2.356 121 S HA -0.223 4.258 4.470 0.018 0.000 0.223 121 S C 1.831 176.467 174.600 0.060 0.000 1.032 121 S CA 1.555 59.768 58.200 0.022 0.000 1.005 121 S CB -1.013 62.070 63.200 -0.196 0.000 0.867 121 S HN 0.542 nan 8.310 nan 0.000 0.449 122 H N -0.151 118.953 119.070 0.056 0.000 2.387 122 H HA -0.077 4.491 4.556 0.019 0.000 0.299 122 H C 2.338 177.766 175.328 0.167 0.000 1.090 122 H CA 1.917 58.038 56.048 0.123 0.000 1.332 122 H CB -0.300 29.606 29.762 0.240 0.000 1.386 122 H HN 0.550 nan 8.280 nan 0.000 0.516 123 H N 0.585 119.791 119.070 0.227 0.000 2.428 123 H HA 0.024 4.590 4.556 0.017 0.000 0.296 123 H C 2.190 177.578 175.328 0.099 0.000 1.062 123 H CA 1.122 57.267 56.048 0.162 0.000 1.350 123 H CB 0.001 29.871 29.762 0.180 0.000 1.403 123 H HN 0.349 nan 8.280 nan 0.000 0.533 124 A N -0.438 122.443 122.820 0.102 0.000 1.902 124 A HA -0.195 4.136 4.320 0.018 0.000 0.217 124 A C 2.678 180.195 177.584 -0.113 0.000 1.181 124 A CA 1.558 53.582 52.037 -0.023 0.000 0.623 124 A CB -1.181 17.820 19.000 0.002 0.000 0.818 124 A HN 0.610 nan 8.150 nan 0.000 0.443 125 C N -1.251 117.993 119.300 -0.093 0.000 2.446 125 C HA -0.033 4.438 4.460 0.018 0.000 0.277 125 C C 2.787 177.717 174.990 -0.099 0.000 1.275 125 C CA 1.085 60.034 59.018 -0.114 0.000 1.727 125 C CB -1.290 26.371 27.740 -0.132 0.000 2.010 125 C HN 0.724 nan 8.230 nan 0.000 0.486 126 R N 1.109 121.560 120.500 -0.081 0.000 2.081 126 R HA -0.152 4.198 4.340 0.018 0.000 0.235 126 R C 2.041 178.257 176.300 -0.140 0.000 1.131 126 R CA 2.245 58.296 56.100 -0.082 0.000 0.960 126 R CB -0.318 29.962 30.300 -0.033 0.000 0.856 126 R HN 0.695 nan 8.270 nan 0.000 0.436 127 T N -2.961 111.456 114.554 -0.228 0.000 3.014 127 T HA 0.133 4.494 4.350 0.018 0.000 0.250 127 T C 0.304 174.925 174.700 -0.133 0.000 1.060 127 T CA -0.099 61.879 62.100 -0.203 0.000 1.040 127 T CB 0.382 69.063 68.868 -0.312 0.000 0.971 127 T HN 0.202 nan 8.240 nan 0.000 0.497 128 E N -0.240 119.864 120.200 -0.160 0.000 2.539 128 E HA -0.182 4.178 4.350 0.018 0.000 0.253 128 E C -0.269 176.202 176.600 -0.215 0.000 1.145 128 E CA 0.460 56.736 56.400 -0.206 0.000 0.738 128 E CB -2.199 27.426 29.700 -0.125 0.000 1.308 128 E HN 0.673 nan 8.360 nan 0.000 0.409 129 C N 1.072 120.282 119.300 -0.150 0.000 2.246 129 C HA 0.330 4.801 4.460 0.018 0.000 0.329 129 C C 1.771 176.748 174.990 -0.022 0.000 1.221 129 C CA -0.570 58.434 59.018 -0.023 0.000 1.697 129 C CB -0.885 26.883 27.740 0.047 0.000 2.312 129 C HN 0.359 nan 8.230 nan 0.000 0.509 130 Y N 3.421 123.757 120.300 0.060 0.000 2.333 130 Y HA -0.075 4.487 4.550 0.020 0.000 0.290 130 Y C 2.427 178.378 175.900 0.086 0.000 1.144 130 Y CA 1.582 59.724 58.100 0.071 0.000 1.228 130 Y CB -0.327 38.160 38.460 0.045 0.000 0.985 130 Y HN 0.826 nan 8.280 nan 0.000 0.542 131 A N -0.220 122.725 122.820 0.208 0.000 1.978 131 A HA -0.206 4.125 4.320 0.018 0.000 0.220 131 A C 2.147 179.848 177.584 0.196 0.000 1.170 131 A CA 1.589 53.711 52.037 0.142 0.000 0.636 131 A CB -0.479 18.588 19.000 0.111 0.000 0.810 131 A HN 0.284 nan 8.150 nan 0.000 0.448 132 M N -0.425 119.315 119.600 0.232 0.000 2.200 132 M HA -0.074 4.417 4.480 0.018 0.000 0.265 132 M C 2.145 178.620 176.300 0.292 0.000 1.066 132 M CA 1.928 57.398 55.300 0.284 0.000 1.127 132 M CB -1.960 30.798 32.600 0.262 0.000 1.379 132 M HN 0.449 nan 8.290 nan 0.000 0.420 133 T N 0.716 115.412 114.554 0.237 0.000 2.720 133 T HA -0.089 4.272 4.350 0.018 0.000 0.268 133 T C 2.080 177.048 174.700 0.446 0.000 1.037 133 T CA 1.368 63.652 62.100 0.306 0.000 1.144 133 T CB -0.463 68.564 68.868 0.266 0.000 0.864 133 T HN 0.149 nan 8.240 nan 0.000 0.444 134 V N 1.176 121.277 119.914 0.311 0.000 2.343 134 V HA -0.201 3.930 4.120 0.018 0.000 0.247 134 V C 2.504 178.708 176.094 0.183 0.000 1.051 134 V CA 1.561 63.995 62.300 0.225 0.000 1.036 134 V CB -0.688 31.165 31.823 0.050 0.000 0.654 134 V HN 0.562 nan 8.190 nan 0.000 0.451 135 H N -1.255 117.907 119.070 0.153 0.000 2.352 135 H HA -0.223 4.344 4.556 0.018 0.000 0.299 135 H C 2.206 177.717 175.328 0.305 0.000 1.097 135 H CA 2.429 58.537 56.048 0.100 0.000 1.311 135 H CB -0.373 29.293 29.762 -0.161 0.000 1.377 135 H HN 0.605 nan 8.280 nan 0.000 0.504 136 Y N 0.763 121.297 120.300 0.389 0.000 2.097 136 Y HA -0.344 4.216 4.550 0.017 0.000 0.282 136 Y C 2.308 178.288 175.900 0.133 0.000 1.152 136 Y CA 1.783 60.052 58.100 0.282 0.000 1.136 136 Y CB -0.925 37.594 38.460 0.099 0.000 0.975 136 Y HN 0.062 nan 8.280 nan 0.000 0.498 137 Y N 0.171 120.548 120.300 0.129 0.000 2.165 137 Y HA -0.236 4.326 4.550 0.020 0.000 0.286 137 Y C 2.708 178.578 175.900 -0.051 0.000 1.155 137 Y CA 2.019 60.111 58.100 -0.013 0.000 1.164 137 Y CB -0.333 38.201 38.460 0.123 0.000 0.978 137 Y HN 0.044 nan 8.280 nan 0.000 0.513 138 R N -0.779 119.825 120.500 0.174 0.000 2.075 138 R HA -0.156 4.195 4.340 0.018 0.000 0.232 138 R C 2.084 178.451 176.300 0.112 0.000 1.126 138 R CA 1.377 57.551 56.100 0.124 0.000 0.963 138 R CB -0.542 29.814 30.300 0.094 0.000 0.858 138 R HN 0.253 nan 8.270 nan 0.000 0.435 139 L N 1.041 122.337 121.223 0.121 0.000 2.109 139 L HA -0.070 4.281 4.340 0.018 0.000 0.207 139 L C 2.305 179.135 176.870 -0.067 0.000 1.086 139 L CA 1.615 56.501 54.840 0.076 0.000 0.760 139 L CB -0.427 41.722 42.059 0.151 0.000 0.910 139 L HN 0.002 nan 8.230 nan 0.000 0.437 140 R N -0.422 119.932 120.500 -0.243 0.000 2.091 140 R HA -0.187 4.164 4.340 0.018 0.000 0.238 140 R C 1.748 177.969 176.300 -0.131 0.000 1.136 140 R CA 1.908 57.809 56.100 -0.332 0.000 0.959 140 R CB -0.347 29.545 30.300 -0.681 0.000 0.856 140 R HN 0.409 nan 8.270 nan 0.000 0.437 141 D N -0.554 119.827 120.400 -0.032 0.000 2.144 141 D HA -0.186 4.465 4.640 0.018 0.000 0.199 141 D C 1.536 177.871 176.300 0.058 0.000 0.984 141 D CA 0.981 55.000 54.000 0.031 0.000 0.834 141 D CB -0.371 40.473 40.800 0.074 0.000 0.955 141 D HN 0.275 nan 8.370 nan 0.000 0.465 142 Y N 1.544 121.814 120.300 -0.051 0.000 2.145 142 Y HA -0.179 4.382 4.550 0.017 0.000 0.286 142 Y C 2.229 178.090 175.900 -0.064 0.000 1.145 142 Y CA 1.580 59.651 58.100 -0.049 0.000 1.148 142 Y CB -0.529 37.889 38.460 -0.071 0.000 0.981 142 Y HN -0.046 nan 8.280 nan 0.000 0.507 143 A N 0.326 123.041 122.820 -0.175 0.000 1.940 143 A HA -0.188 4.143 4.320 0.018 0.000 0.219 143 A C 2.328 179.811 177.584 -0.168 0.000 1.176 143 A CA 1.889 53.772 52.037 -0.257 0.000 0.631 143 A CB -1.207 17.657 19.000 -0.227 0.000 0.814 143 A HN 0.565 nan 8.150 nan 0.000 0.446 144 L N -0.509 120.647 121.223 -0.112 0.000 2.131 144 L HA -0.246 4.105 4.340 0.018 0.000 0.210 144 L C 2.738 179.565 176.870 -0.072 0.000 1.092 144 L CA 1.776 56.574 54.840 -0.070 0.000 0.759 144 L CB -0.444 41.594 42.059 -0.035 0.000 0.903 144 L HN 0.783 nan 8.230 nan 0.000 0.435 145 Q N -1.792 117.948 119.800 -0.100 0.000 2.319 145 Q HA 0.010 4.360 4.340 0.018 0.000 0.202 145 Q C 0.888 176.787 176.000 -0.168 0.000 0.896 145 Q CA 0.047 55.787 55.803 -0.105 0.000 0.942 145 Q CB 0.003 28.699 28.738 -0.070 0.000 1.083 145 Q HN 0.364 nan 8.270 nan 0.000 0.510 146 H N 1.547 120.416 119.070 -0.335 0.000 2.652 146 H HA 0.089 4.657 4.556 0.019 0.000 0.349 146 H C -1.691 173.508 175.328 -0.215 0.000 1.099 146 H CA -1.498 54.327 56.048 -0.371 0.000 1.417 146 H CB 1.564 31.038 29.762 -0.481 0.000 1.457 146 H HN -0.001 nan 8.280 nan 0.000 0.568 147 P HA -0.100 nan 4.420 nan 0.000 0.219 147 P C 0.130 177.428 177.300 -0.004 0.000 1.146 147 P CA 1.338 64.343 63.100 -0.158 0.000 0.808 147 P CB 0.242 31.805 31.700 -0.228 0.000 0.779 148 E N -1.818 118.502 120.200 0.200 0.000 2.423 148 E HA 0.052 4.413 4.350 0.018 0.000 0.198 148 E C 1.216 177.828 176.600 0.020 0.000 1.038 148 E CA -0.335 56.132 56.400 0.112 0.000 1.011 148 E CB -0.742 29.025 29.700 0.112 0.000 1.118 148 E HN 0.185 nan 8.360 nan 0.000 0.451 149 C N 0.210 119.515 119.300 0.008 0.000 2.391 149 C HA -0.249 4.222 4.460 0.018 0.000 0.276 149 C C 2.693 177.658 174.990 -0.042 0.000 1.217 149 C CA 1.808 60.799 59.018 -0.046 0.000 1.766 149 C CB -0.639 27.075 27.740 -0.042 0.000 2.046 149 C HN 0.417 nan 8.230 nan 0.000 0.475 150 S N 0.407 116.093 115.700 -0.024 0.000 2.356 150 S HA -0.093 4.388 4.470 0.018 0.000 0.223 150 S C 2.203 176.793 174.600 -0.016 0.000 1.032 150 S CA 1.531 59.722 58.200 -0.016 0.000 1.005 150 S CB -0.568 62.627 63.200 -0.008 0.000 0.867 150 S HN 0.867 nan 8.310 nan 0.000 0.449 151 A N 1.228 124.038 122.820 -0.017 0.000 1.898 151 A HA 0.007 4.338 4.320 0.018 0.000 0.216 151 A C 2.066 179.633 177.584 -0.029 0.000 1.181 151 A CA 1.062 53.092 52.037 -0.012 0.000 0.620 151 A CB -0.659 18.337 19.000 -0.007 0.000 0.819 151 A HN 0.475 nan 8.150 nan 0.000 0.442 152 I N -0.623 119.909 120.570 -0.063 0.000 2.142 152 I HA -0.272 3.909 4.170 0.018 0.000 0.240 152 I C 2.550 178.627 176.117 -0.066 0.000 1.078 152 I CA 1.253 62.498 61.300 -0.091 0.000 1.343 152 I CB -0.330 37.572 38.000 -0.163 0.000 1.046 152 I HN 0.242 nan 8.210 nan 0.000 0.405 153 M N 0.011 119.578 119.600 -0.054 0.000 2.229 153 M HA -0.160 4.330 4.480 0.018 0.000 0.264 153 M C 2.361 178.650 176.300 -0.018 0.000 1.063 153 M CA 1.484 56.764 55.300 -0.033 0.000 1.114 153 M CB -1.319 31.265 32.600 -0.025 0.000 1.387 153 M HN 0.239 nan 8.290 nan 0.000 0.420 154 R N 0.379 120.871 120.500 -0.013 0.000 2.066 154 R HA -0.129 4.222 4.340 0.018 0.000 0.232 154 R C 2.054 178.352 176.300 -0.003 0.000 1.131 154 R CA 1.368 57.468 56.100 -0.001 0.000 0.955 154 R CB -0.328 29.978 30.300 0.009 0.000 0.851 154 R HN 0.174 nan 8.270 nan 0.000 0.432 155 I N 1.415 121.981 120.570 -0.007 0.000 2.493 155 I HA -0.133 4.048 4.170 0.018 0.000 0.254 155 I C 1.670 177.768 176.117 -0.032 0.000 1.160 155 I CA 0.980 62.274 61.300 -0.010 0.000 1.445 155 I CB 0.082 38.085 38.000 0.005 0.000 1.086 155 I HN 0.410 nan 8.210 nan 0.000 0.433 156 I N -2.942 117.606 120.570 -0.037 0.000 3.904 156 I HA 0.255 4.436 4.170 0.018 0.000 0.333 156 I C 0.632 176.737 176.117 -0.020 0.000 1.361 156 I CA -0.426 60.848 61.300 -0.043 0.000 1.116 156 I CB -0.517 37.457 38.000 -0.044 0.000 1.028 156 I HN -0.046 nan 8.210 nan 0.000 0.398 157 D N 0.000 120.393 120.400 -0.012 0.000 6.856 157 D HA 0.000 4.651 4.640 0.018 0.000 0.175 157 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 157 D CB 0.000 40.801 40.800 0.002 0.000 0.688 157 D HN 0.000 nan 8.370 nan 0.000 0.683