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 1g63_1_J DATA FIRST_RESID 1 DATA SEQUENCE MYGKLLICAT ASINVININH YIVELKQHFD EVNILFSPSS KNFINTDVLK DATA SEQUENCE LFCDNLYDEI KDPLLNHINI VENHEYILVL PASANTINKI ANGICDNLLT DATA SEQUENCE TVCLTGYQKL FIFPNMNIRM WGNPFLQKNI DLLKNNDVKV YSPDMNKXXX DATA SEQUENCE XXXXXXXNNI TMPNIENVLN FVLN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.158 176.300 -0.237 0.000 1.140 1 M CA 0.000 55.185 55.300 -0.192 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 Y N 0.174 120.390 120.300 -0.140 0.000 2.340 2 Y HA 0.641 5.191 4.550 0.001 0.000 0.327 2 Y C 1.302 177.325 175.900 0.206 0.000 1.321 2 Y CA 0.383 58.490 58.100 0.012 0.000 1.433 2 Y CB 0.197 38.602 38.460 -0.092 0.000 1.373 2 Y HN 0.765 nan 8.280 nan 0.000 0.538 3 G N 0.184 109.303 108.800 0.531 0.000 2.590 3 G HA2 0.106 4.066 3.960 0.001 0.000 0.276 3 G HA3 0.106 4.066 3.960 0.001 0.000 0.276 3 G C -0.778 174.422 174.900 0.500 0.000 1.337 3 G CA -0.776 44.566 45.100 0.404 0.000 1.030 3 G HN 0.522 nan 8.290 nan 0.000 0.534 4 K N -0.784 119.799 120.400 0.304 0.000 2.401 4 K HA 0.270 4.590 4.320 0.001 0.000 0.278 4 K C -0.354 176.495 176.600 0.415 0.000 1.018 4 K CA 0.077 56.530 56.287 0.277 0.000 0.981 4 K CB 1.016 33.528 32.500 0.020 0.000 0.933 4 K HN 0.289 nan 8.250 nan 0.000 0.477 5 L N 3.997 125.436 121.223 0.361 0.000 2.365 5 L HA 0.454 4.794 4.340 0.001 0.000 0.273 5 L C -1.592 175.364 176.870 0.143 0.000 1.000 5 L CA -1.168 53.772 54.840 0.167 0.000 0.819 5 L CB 1.279 43.067 42.059 -0.451 0.000 1.284 5 L HN 0.490 nan 8.230 nan 0.000 0.418 6 L N 5.606 126.778 121.223 -0.085 0.000 2.329 6 L HA 0.604 4.944 4.340 0.001 0.000 0.279 6 L C -1.028 175.727 176.870 -0.191 0.000 1.014 6 L CA -0.060 54.596 54.840 -0.306 0.000 0.814 6 L CB 1.610 43.203 42.059 -0.777 0.000 1.257 6 L HN 0.514 nan 8.230 nan 0.000 0.424 7 I N 4.354 124.815 120.570 -0.182 0.000 2.354 7 I HA 0.307 4.478 4.170 0.001 0.000 0.292 7 I C -0.841 175.140 176.117 -0.228 0.000 0.989 7 I CA -0.431 60.748 61.300 -0.202 0.000 1.188 7 I CB 1.409 39.268 38.000 -0.235 0.000 1.342 7 I HN 0.557 nan 8.210 nan 0.000 0.457 8 C N 6.516 125.707 119.300 -0.182 0.000 2.264 8 C HA 0.677 5.137 4.460 0.001 0.000 0.322 8 C C 0.682 175.560 174.990 -0.187 0.000 1.210 8 C CA -0.564 58.350 59.018 -0.172 0.000 1.539 8 C CB -0.098 27.594 27.740 -0.079 0.000 2.167 8 C HN 0.785 nan 8.230 nan 0.000 0.463 9 A N 3.646 126.286 122.820 -0.301 0.000 2.301 9 A HA 0.814 5.134 4.320 0.001 0.000 0.312 9 A C 0.418 177.986 177.584 -0.027 0.000 1.182 9 A CA -0.159 51.761 52.037 -0.194 0.000 0.826 9 A CB 0.610 19.444 19.000 -0.278 0.000 1.134 9 A HN 0.846 nan 8.150 nan 0.000 0.501 10 T N -1.386 113.154 114.554 -0.023 0.000 2.905 10 T HA 0.661 5.012 4.350 0.001 0.000 0.283 10 T C 0.326 174.968 174.700 -0.096 0.000 1.031 10 T CA -0.070 62.022 62.100 -0.013 0.000 1.002 10 T CB 1.408 70.267 68.868 -0.016 0.000 1.200 10 T HN 1.426 nan 8.240 nan 0.000 0.560 11 A N 1.431 124.175 122.820 -0.127 0.000 3.052 11 A HA 0.488 4.808 4.320 0.001 0.000 0.266 11 A C 0.710 177.996 177.584 -0.496 0.000 1.855 11 A CA -0.389 51.427 52.037 -0.367 0.000 1.473 11 A CB -1.574 17.386 19.000 -0.067 0.000 1.038 11 A HN 0.875 nan 8.150 nan 0.000 0.619 12 S N 0.783 116.187 115.700 -0.495 0.000 2.475 12 S HA 0.388 4.858 4.470 0.001 0.000 0.298 12 S C 1.071 175.420 174.600 -0.418 0.000 1.119 12 S CA -0.657 57.354 58.200 -0.316 0.000 1.085 12 S CB 0.549 63.660 63.200 -0.149 0.000 1.028 12 S HN 0.654 nan 8.310 nan 0.000 0.489 13 I N 5.089 125.570 120.570 -0.148 0.000 2.290 13 I HA -0.195 3.976 4.170 0.001 0.000 0.253 13 I C 1.259 177.388 176.117 0.021 0.000 1.112 13 I CA 1.850 63.192 61.300 0.069 0.000 1.377 13 I CB -0.797 37.300 38.000 0.162 0.000 1.060 13 I HN 0.815 nan 8.210 nan 0.000 0.428 14 N N -0.900 117.784 118.700 -0.027 0.000 2.521 14 N HA -0.021 4.720 4.740 0.001 0.000 0.188 14 N C 1.612 177.125 175.510 0.006 0.000 1.146 14 N CA 0.485 53.542 53.050 0.011 0.000 0.893 14 N CB 0.044 38.540 38.487 0.016 0.000 0.975 14 N HN 0.312 nan 8.380 nan 0.000 0.451 15 V N 1.322 121.200 119.914 -0.060 0.000 3.141 15 V HA -0.067 4.053 4.120 0.001 0.000 0.265 15 V C 1.555 177.689 176.094 0.065 0.000 1.126 15 V CA 0.867 63.163 62.300 -0.007 0.000 1.141 15 V CB -0.521 31.269 31.823 -0.056 0.000 0.743 15 V HN 0.435 nan 8.190 nan 0.000 0.492 16 I N -2.203 118.411 120.570 0.074 0.000 3.001 16 I HA -0.047 4.124 4.170 0.001 0.000 0.268 16 I C 1.476 177.635 176.117 0.071 0.000 1.267 16 I CA 1.745 63.099 61.300 0.089 0.000 1.472 16 I CB -0.610 37.460 38.000 0.116 0.000 1.089 16 I HN 0.305 nan 8.210 nan 0.000 0.468 17 N N 0.427 119.188 118.700 0.101 0.000 2.205 17 N HA 0.143 4.884 4.740 0.001 0.000 0.201 17 N C 1.575 177.175 175.510 0.151 0.000 1.128 17 N CA -0.105 53.041 53.050 0.162 0.000 0.867 17 N CB 0.367 38.984 38.487 0.216 0.000 0.996 17 N HN 0.149 nan 8.380 nan 0.000 0.503 18 I N 3.132 123.780 120.570 0.129 0.000 2.290 18 I HA -0.387 3.783 4.170 0.001 0.000 0.253 18 I C 1.972 178.120 176.117 0.051 0.000 1.112 18 I CA 1.429 62.816 61.300 0.143 0.000 1.377 18 I CB -0.395 37.666 38.000 0.102 0.000 1.060 18 I HN 0.338 nan 8.210 nan 0.000 0.428 19 N N -0.569 118.042 118.700 -0.148 0.000 2.272 19 N HA -0.279 4.462 4.740 0.001 0.000 0.185 19 N C 1.689 176.934 175.510 -0.441 0.000 1.014 19 N CA 1.716 54.503 53.050 -0.438 0.000 0.870 19 N CB -0.913 37.102 38.487 -0.787 0.000 0.975 19 N HN 0.527 nan 8.380 nan 0.000 0.433 20 H N -0.132 118.816 119.070 -0.205 0.000 2.389 20 H HA -0.035 4.521 4.556 0.001 0.000 0.299 20 H C 1.413 176.599 175.328 -0.238 0.000 1.081 20 H CA 1.157 57.058 56.048 -0.246 0.000 1.345 20 H CB -0.383 29.197 29.762 -0.305 0.000 1.393 20 H HN 0.337 nan 8.280 nan 0.000 0.520 21 Y N 0.703 120.982 120.300 -0.034 0.000 2.242 21 Y HA -0.127 4.424 4.550 0.001 0.000 0.291 21 Y C 2.741 178.599 175.900 -0.069 0.000 1.137 21 Y CA 0.606 58.657 58.100 -0.083 0.000 1.181 21 Y CB -0.373 37.993 38.460 -0.155 0.000 0.989 21 Y HN 0.064 nan 8.280 nan 0.000 0.527 22 I N -0.609 120.002 120.570 0.070 0.000 2.127 22 I HA -0.307 3.864 4.170 0.001 0.000 0.241 22 I C 2.579 178.742 176.117 0.076 0.000 1.075 22 I CA 1.711 63.040 61.300 0.048 0.000 1.334 22 I CB -0.860 37.153 38.000 0.021 0.000 1.040 22 I HN 0.194 nan 8.210 nan 0.000 0.405 23 V N 0.319 120.258 119.914 0.042 0.000 2.407 23 V HA -0.290 3.831 4.120 0.001 0.000 0.248 23 V C 2.321 178.473 176.094 0.096 0.000 1.055 23 V CA 2.454 64.807 62.300 0.089 0.000 1.049 23 V CB -0.417 31.451 31.823 0.074 0.000 0.662 23 V HN 0.467 nan 8.190 nan 0.000 0.455 24 E N -0.170 120.078 120.200 0.080 0.000 2.046 24 E HA -0.123 4.227 4.350 0.001 0.000 0.190 24 E C 1.928 178.666 176.600 0.230 0.000 0.982 24 E CA 1.487 57.955 56.400 0.115 0.000 0.800 24 E CB -0.358 29.369 29.700 0.045 0.000 0.756 24 E HN 0.525 nan 8.360 nan 0.000 0.449 25 L N 1.051 122.398 121.223 0.206 0.000 2.131 25 L HA -0.096 4.245 4.340 0.001 0.000 0.210 25 L C 2.029 179.141 176.870 0.403 0.000 1.092 25 L CA 1.513 56.537 54.840 0.306 0.000 0.759 25 L CB -0.563 41.570 42.059 0.124 0.000 0.903 25 L HN 0.058 nan 8.230 nan 0.000 0.435 26 K N -0.157 120.393 120.400 0.249 0.000 2.281 26 K HA -0.167 4.153 4.320 0.001 0.000 0.203 26 K C 1.772 178.473 176.600 0.168 0.000 1.046 26 K CA 1.071 57.482 56.287 0.207 0.000 0.938 26 K CB 0.005 32.594 32.500 0.147 0.000 0.737 26 K HN 0.573 nan 8.250 nan 0.000 0.458 27 Q N -1.413 118.470 119.800 0.138 0.000 2.424 27 Q HA -0.051 4.289 4.340 0.001 0.000 0.204 27 Q C 0.752 176.601 176.000 -0.252 0.000 0.933 27 Q CA 0.709 56.467 55.803 -0.075 0.000 0.929 27 Q CB 0.168 28.793 28.738 -0.188 0.000 1.037 27 Q HN 0.484 nan 8.270 nan 0.000 0.511 28 H N -1.829 117.263 119.070 0.037 0.000 2.885 28 H HA 0.202 4.758 4.556 0.001 0.000 0.260 28 H C -0.560 174.543 175.328 -0.374 0.000 0.985 28 H CA 0.038 55.980 56.048 -0.177 0.000 1.210 28 H CB 0.637 30.186 29.762 -0.355 0.000 1.466 28 H HN -0.026 nan 8.280 nan 0.000 0.493 29 F N 0.465 120.544 119.950 0.214 0.000 2.532 29 F HA 0.240 4.767 4.527 0.001 0.000 0.321 29 F C 0.837 176.722 175.800 0.142 0.000 1.089 29 F CA -1.221 56.896 58.000 0.195 0.000 0.926 29 F CB 1.592 40.684 39.000 0.154 0.000 1.168 29 F HN -0.148 nan 8.300 nan 0.000 0.459 30 D N 0.750 121.326 120.400 0.294 0.000 2.127 30 D HA -0.164 4.476 4.640 0.001 0.000 0.190 30 D C 0.080 176.485 176.300 0.176 0.000 1.000 30 D CA 1.794 55.903 54.000 0.181 0.000 0.839 30 D CB 0.156 41.047 40.800 0.150 0.000 0.955 30 D HN 0.602 nan 8.370 nan 0.000 0.446 31 E N -1.011 119.315 120.200 0.210 0.000 2.317 31 E HA 0.463 4.814 4.350 0.001 0.000 0.270 31 E C -1.368 175.353 176.600 0.202 0.000 0.885 31 E CA -0.620 55.882 56.400 0.170 0.000 0.760 31 E CB 3.584 33.358 29.700 0.124 0.000 1.227 31 E HN -0.165 nan 8.360 nan 0.000 0.434 32 V N 3.175 123.180 119.914 0.152 0.000 2.419 32 V HA 0.422 4.542 4.120 0.001 0.000 0.287 32 V C -1.518 174.624 176.094 0.080 0.000 1.017 32 V CA -0.358 62.002 62.300 0.101 0.000 0.844 32 V CB 0.797 32.663 31.823 0.073 0.000 1.011 32 V HN 0.670 nan 8.190 nan 0.000 0.429 33 N N 5.262 124.022 118.700 0.100 0.000 2.483 33 N HA 0.767 5.508 4.740 0.001 0.000 0.285 33 N C -0.915 174.571 175.510 -0.041 0.000 1.210 33 N CA -0.661 52.412 53.050 0.039 0.000 0.931 33 N CB 2.563 41.142 38.487 0.154 0.000 1.220 33 N HN 0.734 nan 8.380 nan 0.000 0.542 34 I N 0.357 120.870 120.570 -0.096 0.000 2.934 34 I HA 0.573 4.744 4.170 0.001 0.000 0.306 34 I C -1.796 174.238 176.117 -0.139 0.000 1.110 34 I CA -0.859 60.330 61.300 -0.186 0.000 1.019 34 I CB 2.113 39.964 38.000 -0.248 0.000 1.227 34 I HN 0.398 nan 8.210 nan 0.000 0.434 35 L N 5.203 126.241 121.223 -0.308 0.000 2.526 35 L HA 0.540 4.880 4.340 0.001 0.000 0.263 35 L C -1.860 174.815 176.870 -0.325 0.000 0.943 35 L CA -0.325 54.450 54.840 -0.108 0.000 0.859 35 L CB 1.841 43.925 42.059 0.041 0.000 1.313 35 L HN 0.523 nan 8.230 nan 0.000 0.406 36 F N 1.082 121.064 119.950 0.054 0.000 2.556 36 F HA 0.563 5.090 4.527 0.001 0.000 0.327 36 F C 0.613 176.431 175.800 0.030 0.000 1.059 36 F CA -0.562 57.456 58.000 0.030 0.000 0.953 36 F CB 2.186 41.204 39.000 0.030 0.000 1.227 36 F HN 0.455 nan 8.300 nan 0.000 0.478 37 S N 0.802 116.635 115.700 0.220 0.000 2.592 37 S HA 0.307 4.778 4.470 0.001 0.000 0.271 37 S C -2.196 172.493 174.600 0.147 0.000 1.326 37 S CA -1.028 57.253 58.200 0.134 0.000 1.024 37 S CB 1.430 64.683 63.200 0.089 0.000 0.921 37 S HN 0.359 nan 8.310 nan 0.000 0.527 38 P HA -0.073 nan 4.420 nan 0.000 0.216 38 P C 1.320 178.679 177.300 0.098 0.000 1.150 38 P CA 1.339 64.494 63.100 0.092 0.000 0.843 38 P CB -0.102 31.640 31.700 0.069 0.000 0.787 39 S N -1.178 114.588 115.700 0.111 0.000 2.474 39 S HA -0.078 4.392 4.470 0.001 0.000 0.235 39 S C 1.977 176.711 174.600 0.222 0.000 0.997 39 S CA 0.990 59.281 58.200 0.152 0.000 0.949 39 S CB -0.854 62.437 63.200 0.152 0.000 0.766 39 S HN 0.173 nan 8.310 nan 0.000 0.517 40 S N 1.820 117.617 115.700 0.161 0.000 2.370 40 S HA -0.124 4.346 4.470 0.001 0.000 0.226 40 S C 1.863 176.566 174.600 0.172 0.000 1.033 40 S CA 1.234 59.521 58.200 0.145 0.000 1.011 40 S CB -0.246 63.059 63.200 0.174 0.000 0.852 40 S HN 0.337 nan 8.310 nan 0.000 0.457 41 K N 1.895 122.339 120.400 0.074 0.000 2.228 41 K HA -0.081 4.240 4.320 0.001 0.000 0.205 41 K C 1.300 177.935 176.600 0.058 0.000 1.045 41 K CA 1.335 57.630 56.287 0.014 0.000 0.931 41 K CB -0.627 31.876 32.500 0.005 0.000 0.727 41 K HN 0.495 nan 8.250 nan 0.000 0.458 42 N N -1.053 117.722 118.700 0.126 0.000 2.550 42 N HA -0.025 4.715 4.740 0.001 0.000 0.186 42 N C 0.675 176.099 175.510 -0.143 0.000 1.110 42 N CA 0.410 53.451 53.050 -0.014 0.000 0.912 42 N CB 0.051 38.498 38.487 -0.068 0.000 0.968 42 N HN 0.095 nan 8.380 nan 0.000 0.448 43 F N 0.304 120.236 119.950 -0.031 0.000 2.514 43 F HA 0.361 4.889 4.527 0.001 0.000 0.281 43 F C 0.968 176.743 175.800 -0.042 0.000 1.060 43 F CA -0.252 57.734 58.000 -0.023 0.000 1.397 43 F CB 0.301 39.299 39.000 -0.004 0.000 1.129 43 F HN -0.121 nan 8.300 nan 0.000 0.620 44 I N -3.400 117.240 120.570 0.117 0.000 3.264 44 I HA 0.459 4.630 4.170 0.001 0.000 0.315 44 I C -0.784 175.290 176.117 -0.072 0.000 1.154 44 I CA -1.171 60.131 61.300 0.004 0.000 0.962 44 I CB 1.703 39.685 38.000 -0.030 0.000 1.265 44 I HN -0.251 nan 8.210 nan 0.000 0.463 45 N N 1.926 120.583 118.700 -0.072 0.000 2.500 45 N HA 0.136 4.876 4.740 0.001 0.000 0.236 45 N C 0.793 176.222 175.510 -0.134 0.000 1.022 45 N CA 0.152 53.154 53.050 -0.081 0.000 0.935 45 N CB 1.245 39.712 38.487 -0.034 0.000 1.147 45 N HN 0.869 nan 8.380 nan 0.000 0.512 46 T N -0.264 114.142 114.554 -0.246 0.000 2.977 46 T HA -0.090 4.261 4.350 0.001 0.000 0.271 46 T C 1.036 175.685 174.700 -0.086 0.000 1.105 46 T CA 0.874 62.758 62.100 -0.360 0.000 1.116 46 T CB 0.129 68.634 68.868 -0.605 0.000 0.878 46 T HN 0.329 nan 8.240 nan 0.000 0.509 47 D N 0.971 121.347 120.400 -0.039 0.000 2.219 47 D HA -0.026 4.615 4.640 0.001 0.000 0.205 47 D C 2.148 178.470 176.300 0.038 0.000 0.970 47 D CA 0.670 54.676 54.000 0.011 0.000 0.851 47 D CB 0.022 40.823 40.800 0.001 0.000 0.943 47 D HN 0.327 nan 8.370 nan 0.000 0.488 48 V N 1.504 121.447 119.914 0.049 0.000 2.490 48 V HA -0.208 3.912 4.120 0.001 0.000 0.250 48 V C 2.362 178.578 176.094 0.205 0.000 1.061 48 V CA 0.812 63.172 62.300 0.101 0.000 1.064 48 V CB -0.263 31.639 31.823 0.132 0.000 0.670 48 V HN 0.257 nan 8.190 nan 0.000 0.461 49 L N -0.097 121.268 121.223 0.236 0.000 2.353 49 L HA -0.123 4.218 4.340 0.001 0.000 0.220 49 L C 2.244 179.260 176.870 0.244 0.000 1.133 49 L CA 1.605 56.659 54.840 0.356 0.000 0.798 49 L CB -1.403 40.870 42.059 0.356 0.000 0.922 49 L HN 0.410 nan 8.230 nan 0.000 0.445 50 K N -0.356 120.114 120.400 0.116 0.000 2.280 50 K HA -0.095 4.225 4.320 0.001 0.000 0.202 50 K C 1.904 178.479 176.600 -0.041 0.000 1.047 50 K CA 0.696 57.004 56.287 0.034 0.000 0.942 50 K CB 0.009 32.513 32.500 0.008 0.000 0.739 50 K HN 0.313 nan 8.250 nan 0.000 0.457 51 L N -0.558 120.582 121.223 -0.139 0.000 2.478 51 L HA -0.030 4.311 4.340 0.001 0.000 0.223 51 L C 1.171 177.650 176.870 -0.652 0.000 1.140 51 L CA 0.706 55.281 54.840 -0.442 0.000 0.842 51 L CB -0.024 41.636 42.059 -0.665 0.000 0.953 51 L HN 0.112 nan 8.230 nan 0.000 0.452 52 F N -2.399 117.556 119.950 0.009 0.000 2.577 52 F HA 0.153 4.681 4.527 0.001 0.000 0.276 52 F C 1.478 177.287 175.800 0.016 0.000 1.032 52 F CA -0.627 57.380 58.000 0.011 0.000 1.297 52 F CB -0.275 38.731 39.000 0.010 0.000 1.061 52 F HN -0.156 nan 8.300 nan 0.000 0.680 53 C N 1.911 121.332 119.300 0.203 0.000 2.520 53 C HA 0.072 4.532 4.460 0.001 0.000 0.376 53 C C 1.776 176.796 174.990 0.049 0.000 1.268 53 C CA -0.619 58.464 59.018 0.108 0.000 2.414 53 C CB 0.624 28.408 27.740 0.074 0.000 2.521 53 C HN 0.468 nan 8.230 nan 0.000 0.618 54 D N 0.543 120.966 120.400 0.038 0.000 2.149 54 D HA -0.018 4.623 4.640 0.001 0.000 0.201 54 D C -0.081 176.200 176.300 -0.032 0.000 0.972 54 D CA 1.497 55.507 54.000 0.017 0.000 0.835 54 D CB 0.074 40.899 40.800 0.042 0.000 0.966 54 D HN 0.621 nan 8.370 nan 0.000 0.476 55 N N -0.468 118.178 118.700 -0.089 0.000 2.371 55 N HA 0.331 5.072 4.740 0.001 0.000 0.280 55 N C -1.671 173.626 175.510 -0.355 0.000 1.084 55 N CA -0.608 52.302 53.050 -0.232 0.000 0.892 55 N CB 2.586 40.868 38.487 -0.342 0.000 1.653 55 N HN -0.110 nan 8.380 nan 0.000 0.480 56 L N 1.980 123.027 121.223 -0.293 0.000 2.322 56 L HA 0.563 4.904 4.340 0.001 0.000 0.281 56 L C -1.673 175.050 176.870 -0.245 0.000 1.014 56 L CA -0.499 54.231 54.840 -0.183 0.000 0.815 56 L CB 0.461 42.529 42.059 0.015 0.000 1.247 56 L HN 0.568 nan 8.230 nan 0.000 0.421 57 Y N 3.519 123.878 120.300 0.099 0.000 2.369 57 Y HA 0.420 4.970 4.550 0.000 0.000 0.337 57 Y C -0.374 175.591 175.900 0.107 0.000 0.961 57 Y CA -0.675 57.478 58.100 0.088 0.000 1.186 57 Y CB 1.309 39.810 38.460 0.069 0.000 1.139 57 Y HN 0.546 nan 8.280 nan 0.000 0.494 58 D N 3.520 124.060 120.400 0.235 0.000 2.425 58 D HA 0.066 4.707 4.640 0.001 0.000 0.240 58 D C 0.723 177.108 176.300 0.142 0.000 1.080 58 D CA -0.525 53.580 54.000 0.176 0.000 0.836 58 D CB 1.127 42.005 40.800 0.129 0.000 1.125 58 D HN 0.793 nan 8.370 nan 0.000 0.525 59 E N 3.464 123.740 120.200 0.127 0.000 2.274 59 E HA -0.079 4.271 4.350 0.001 0.000 0.194 59 E C 1.276 177.920 176.600 0.074 0.000 0.996 59 E CA 0.516 56.973 56.400 0.095 0.000 0.840 59 E CB 0.190 29.939 29.700 0.081 0.000 0.772 59 E HN 0.497 nan 8.360 nan 0.000 0.491 60 I N 0.866 121.479 120.570 0.072 0.000 2.400 60 I HA -0.131 4.039 4.170 0.001 0.000 0.248 60 I C 2.677 178.825 176.117 0.052 0.000 1.109 60 I CA 0.531 61.864 61.300 0.054 0.000 1.425 60 I CB -0.077 37.951 38.000 0.047 0.000 1.094 60 I HN 0.005 nan 8.210 nan 0.000 0.425 61 K N 0.377 120.813 120.400 0.060 0.000 2.097 61 K HA -0.164 4.156 4.320 0.001 0.000 0.205 61 K C 0.139 176.773 176.600 0.057 0.000 1.050 61 K CA 1.286 57.606 56.287 0.055 0.000 0.938 61 K CB -0.043 32.493 32.500 0.060 0.000 0.718 61 K HN 0.137 nan 8.250 nan 0.000 0.442 62 D N -0.715 119.727 120.400 0.070 0.000 2.346 62 D HA 0.207 4.847 4.640 0.001 0.000 0.255 62 D C -2.312 174.028 176.300 0.068 0.000 1.276 62 D CA -2.051 51.990 54.000 0.068 0.000 0.941 62 D CB 1.644 42.493 40.800 0.081 0.000 1.199 62 D HN -0.174 nan 8.370 nan 0.000 0.537 63 P HA -0.016 nan 4.420 nan 0.000 0.222 63 P C 0.523 177.854 177.300 0.051 0.000 1.147 63 P CA 0.560 63.690 63.100 0.050 0.000 0.790 63 P CB 0.316 32.039 31.700 0.040 0.000 0.780 64 L N -1.164 120.090 121.223 0.052 0.000 3.073 64 L HA 0.216 4.557 4.340 0.001 0.000 0.242 64 L C 0.219 177.122 176.870 0.055 0.000 1.317 64 L CA -0.937 53.934 54.840 0.052 0.000 1.081 64 L CB -1.175 40.908 42.059 0.041 0.000 1.456 64 L HN 0.014 nan 8.230 nan 0.000 0.525 65 L N 1.706 122.968 121.223 0.064 0.000 2.453 65 L HA 0.125 4.465 4.340 0.001 0.000 0.272 65 L C 0.916 177.813 176.870 0.045 0.000 1.182 65 L CA 0.479 55.353 54.840 0.056 0.000 0.858 65 L CB 0.205 42.301 42.059 0.061 0.000 1.120 65 L HN 0.284 nan 8.230 nan 0.000 0.474 66 N N 2.392 121.093 118.700 0.002 0.000 2.415 66 N HA -0.026 4.714 4.740 0.001 0.000 0.250 66 N C 0.979 176.436 175.510 -0.088 0.000 1.127 66 N CA -0.083 52.936 53.050 -0.052 0.000 0.945 66 N CB 0.380 38.826 38.487 -0.069 0.000 1.196 66 N HN 0.716 nan 8.380 nan 0.000 0.499 67 H N 2.813 121.853 119.070 -0.050 0.000 2.457 67 H HA -0.006 4.551 4.556 0.001 0.000 0.294 67 H C 1.447 176.749 175.328 -0.043 0.000 1.064 67 H CA 0.906 56.917 56.048 -0.062 0.000 1.330 67 H CB 0.138 29.876 29.762 -0.040 0.000 1.395 67 H HN 0.420 nan 8.280 nan 0.000 0.541 68 I N 1.458 121.755 120.570 -0.455 0.000 2.252 68 I HA -0.221 3.949 4.170 0.001 0.000 0.245 68 I C 1.936 177.990 176.117 -0.105 0.000 1.102 68 I CA 1.361 62.522 61.300 -0.232 0.000 1.385 68 I CB -0.514 37.333 38.000 -0.255 0.000 1.064 68 I HN 0.409 nan 8.210 nan 0.000 0.414 69 N N 0.387 119.020 118.700 -0.111 0.000 2.120 69 N HA -0.158 4.583 4.740 0.001 0.000 0.188 69 N C 1.994 177.483 175.510 -0.035 0.000 1.024 69 N CA 1.195 54.208 53.050 -0.061 0.000 0.852 69 N CB -0.161 38.293 38.487 -0.055 0.000 1.003 69 N HN 0.280 nan 8.380 nan 0.000 0.424 70 I N 0.751 121.281 120.570 -0.068 0.000 2.208 70 I HA -0.236 3.934 4.170 0.001 0.000 0.245 70 I C 2.045 178.240 176.117 0.130 0.000 1.097 70 I CA 0.962 62.232 61.300 -0.050 0.000 1.363 70 I CB -0.259 37.582 38.000 -0.265 0.000 1.051 70 I HN 0.009 nan 8.210 nan 0.000 0.413 71 V N 0.454 120.406 119.914 0.062 0.000 2.358 71 V HA -0.198 3.922 4.120 0.001 0.000 0.246 71 V C 2.371 178.511 176.094 0.077 0.000 1.047 71 V CA 1.601 63.952 62.300 0.084 0.000 1.035 71 V CB -0.629 31.227 31.823 0.054 0.000 0.658 71 V HN 0.393 nan 8.190 nan 0.000 0.452 72 E N 0.380 120.598 120.200 0.030 0.000 2.265 72 E HA -0.209 4.141 4.350 0.001 0.000 0.196 72 E C 1.854 178.450 176.600 -0.006 0.000 0.996 72 E CA 1.089 57.491 56.400 0.005 0.000 0.832 72 E CB -0.351 29.340 29.700 -0.014 0.000 0.756 72 E HN 0.618 nan 8.360 nan 0.000 0.491 73 N N -0.014 118.681 118.700 -0.007 0.000 2.446 73 N HA -0.069 4.672 4.740 0.001 0.000 0.179 73 N C -0.205 175.129 175.510 -0.294 0.000 1.054 73 N CA 0.479 53.447 53.050 -0.136 0.000 0.905 73 N CB 0.231 38.617 38.487 -0.168 0.000 0.973 73 N HN 0.112 nan 8.380 nan 0.000 0.448 74 H N -1.195 117.897 119.070 0.036 0.000 2.621 74 H HA 0.347 4.904 4.556 0.001 0.000 0.360 74 H C 0.211 175.530 175.328 -0.015 0.000 1.163 74 H CA -0.631 55.445 56.048 0.047 0.000 1.194 74 H CB 1.739 31.543 29.762 0.070 0.000 1.649 74 H HN 0.024 nan 8.280 nan 0.000 0.532 75 E N 0.670 120.905 120.200 0.057 0.000 2.389 75 E HA 0.081 4.432 4.350 0.001 0.000 0.199 75 E C -0.679 175.633 176.600 -0.480 0.000 0.978 75 E CA 0.271 56.511 56.400 -0.268 0.000 0.912 75 E CB 0.633 30.081 29.700 -0.420 0.000 0.907 75 E HN 0.447 nan 8.360 nan 0.000 0.494 76 Y N -0.051 120.346 120.300 0.163 0.000 2.406 76 Y HA 0.469 5.019 4.550 0.001 0.000 0.340 76 Y C -0.416 175.528 175.900 0.074 0.000 0.975 76 Y CA -0.807 57.364 58.100 0.119 0.000 1.056 76 Y CB 1.472 39.859 38.460 -0.121 0.000 1.210 76 Y HN -0.184 nan 8.280 nan 0.000 0.448 77 I N 5.008 125.756 120.570 0.296 0.000 2.410 77 I HA 0.320 4.490 4.170 0.001 0.000 0.286 77 I C -1.383 174.875 176.117 0.234 0.000 1.009 77 I CA -0.707 60.680 61.300 0.144 0.000 1.111 77 I CB 1.323 39.373 38.000 0.085 0.000 1.262 77 I HN 0.360 nan 8.210 nan 0.000 0.443 78 L N 7.271 128.562 121.223 0.114 0.000 2.305 78 L HA 0.399 4.740 4.340 0.001 0.000 0.284 78 L C -0.085 176.835 176.870 0.083 0.000 1.013 78 L CA -0.499 54.443 54.840 0.169 0.000 0.819 78 L CB 1.729 43.817 42.059 0.049 0.000 1.227 78 L HN 0.323 nan 8.230 nan 0.000 0.417 79 V N 6.449 126.453 119.914 0.150 0.000 2.288 79 V HA 0.612 4.732 4.120 0.001 0.000 0.266 79 V C -1.065 175.083 176.094 0.090 0.000 1.048 79 V CA -0.342 61.998 62.300 0.067 0.000 0.842 79 V CB 0.875 32.739 31.823 0.068 0.000 1.064 79 V HN 0.633 nan 8.190 nan 0.000 0.472 80 L N 9.636 130.828 121.223 -0.051 0.000 2.441 80 L HA 0.801 5.141 4.340 0.001 0.000 0.270 80 L C -2.668 174.054 176.870 -0.247 0.000 0.973 80 L CA -1.461 53.267 54.840 -0.187 0.000 0.842 80 L CB 2.661 44.451 42.059 -0.449 0.000 1.239 80 L HN 0.422 nan 8.230 nan 0.000 0.406 81 P HA 0.402 nan 4.420 nan 0.000 0.279 81 P C -1.417 175.854 177.300 -0.048 0.000 1.252 81 P CA -0.570 62.454 63.100 -0.127 0.000 0.811 81 P CB 1.563 33.193 31.700 -0.117 0.000 1.035 82 A N 1.581 124.408 122.820 0.011 0.000 2.273 82 A HA 0.523 4.843 4.320 0.001 0.000 0.315 82 A C 0.536 178.148 177.584 0.045 0.000 1.256 82 A CA -0.456 51.604 52.037 0.039 0.000 0.851 82 A CB 0.112 19.161 19.000 0.082 0.000 1.172 82 A HN 0.559 nan 8.150 nan 0.000 0.508 83 S N 1.944 117.662 115.700 0.030 0.000 2.603 83 S HA 0.492 4.962 4.470 0.001 0.000 0.268 83 S C 1.363 176.007 174.600 0.073 0.000 1.317 83 S CA -0.066 58.159 58.200 0.041 0.000 1.012 83 S CB 1.287 64.498 63.200 0.019 0.000 0.926 83 S HN 1.562 nan 8.310 nan 0.000 0.539 84 A N 1.692 124.566 122.820 0.090 0.000 1.908 84 A HA -0.190 4.130 4.320 0.001 0.000 0.218 84 A C 2.180 179.804 177.584 0.068 0.000 1.181 84 A CA 1.766 53.861 52.037 0.096 0.000 0.627 84 A CB -1.319 17.741 19.000 0.100 0.000 0.818 84 A HN 0.981 nan 8.150 nan 0.000 0.445 85 N N -0.804 117.930 118.700 0.057 0.000 2.104 85 N HA -0.150 4.590 4.740 0.001 0.000 0.190 85 N C 1.565 177.097 175.510 0.036 0.000 1.024 85 N CA 2.017 55.094 53.050 0.044 0.000 0.853 85 N CB -0.156 38.357 38.487 0.043 0.000 1.008 85 N HN 0.412 nan 8.380 nan 0.000 0.424 86 T N 1.202 115.779 114.554 0.037 0.000 2.904 86 T HA 0.080 4.431 4.350 0.001 0.000 0.267 86 T C 2.007 176.728 174.700 0.034 0.000 1.059 86 T CA 0.338 62.456 62.100 0.031 0.000 1.137 86 T CB 0.090 68.974 68.868 0.028 0.000 0.879 86 T HN 0.211 nan 8.240 nan 0.000 0.467 87 I N 1.607 122.205 120.570 0.046 0.000 2.179 87 I HA -0.196 3.974 4.170 0.001 0.000 0.242 87 I C 2.160 178.297 176.117 0.032 0.000 1.088 87 I CA 1.403 62.732 61.300 0.049 0.000 1.357 87 I CB -0.367 37.676 38.000 0.073 0.000 1.051 87 I HN 0.324 nan 8.210 nan 0.000 0.409 88 N N 0.272 118.991 118.700 0.031 0.000 2.244 88 N HA -0.145 4.595 4.740 0.001 0.000 0.183 88 N C 1.752 177.268 175.510 0.009 0.000 1.016 88 N CA 0.706 53.768 53.050 0.021 0.000 0.866 88 N CB 0.070 38.574 38.487 0.028 0.000 0.980 88 N HN 0.303 nan 8.380 nan 0.000 0.430 89 K N 0.998 121.404 120.400 0.010 0.000 2.001 89 K HA -0.035 4.286 4.320 0.001 0.000 0.208 89 K C 1.957 178.554 176.600 -0.005 0.000 1.048 89 K CA 0.960 57.247 56.287 0.000 0.000 0.932 89 K CB -0.124 32.378 32.500 0.003 0.000 0.715 89 K HN 0.118 nan 8.250 nan 0.000 0.437 90 I N 1.223 121.794 120.570 0.003 0.000 2.151 90 I HA -0.325 3.845 4.170 0.001 0.000 0.243 90 I C 2.485 178.596 176.117 -0.010 0.000 1.080 90 I CA 1.325 62.625 61.300 0.000 0.000 1.339 90 I CB -0.430 37.581 38.000 0.017 0.000 1.039 90 I HN 0.189 nan 8.210 nan 0.000 0.409 91 A N 0.769 123.587 122.820 -0.004 0.000 1.978 91 A HA -0.238 4.082 4.320 0.001 0.000 0.220 91 A C 1.852 179.422 177.584 -0.024 0.000 1.170 91 A CA 2.380 54.411 52.037 -0.011 0.000 0.636 91 A CB -0.856 18.142 19.000 -0.003 0.000 0.810 91 A HN 0.542 nan 8.150 nan 0.000 0.448 92 N N -1.740 116.946 118.700 -0.023 0.000 2.280 92 N HA 0.339 5.079 4.740 0.001 0.000 0.192 92 N C 0.946 176.432 175.510 -0.040 0.000 1.109 92 N CA 0.803 53.835 53.050 -0.031 0.000 0.855 92 N CB 0.523 38.994 38.487 -0.028 0.000 0.974 92 N HN 0.589 nan 8.380 nan 0.000 0.482 93 G N 0.304 109.079 108.800 -0.042 0.000 2.159 93 G HA2 -0.233 3.727 3.960 0.001 0.000 0.256 93 G HA3 -0.233 3.727 3.960 0.001 0.000 0.256 93 G C -0.144 174.731 174.900 -0.042 0.000 0.977 93 G CA -0.408 44.661 45.100 -0.051 0.000 0.652 93 G HN 0.149 nan 8.290 nan 0.000 0.531 94 I N 1.429 121.979 120.570 -0.032 0.000 2.587 94 I HA 0.298 4.468 4.170 0.001 0.000 0.284 94 I C 1.260 177.359 176.117 -0.030 0.000 1.134 94 I CA -0.759 60.524 61.300 -0.029 0.000 1.410 94 I CB 0.029 38.016 38.000 -0.021 0.000 1.392 94 I HN 0.587 nan 8.210 nan 0.000 0.545 95 C N 3.390 122.667 119.300 -0.038 0.000 3.328 95 C HA 0.419 4.879 4.460 0.001 0.000 0.230 95 C C 0.538 175.498 174.990 -0.049 0.000 1.232 95 C CA -0.863 58.127 59.018 -0.048 0.000 1.431 95 C CB -0.310 27.387 27.740 -0.072 0.000 1.818 95 C HN 0.771 nan 8.230 nan 0.000 0.484 96 D N 0.703 121.084 120.400 -0.030 0.000 2.388 96 D HA 0.138 4.778 4.640 0.001 0.000 0.221 96 D C 0.156 176.448 176.300 -0.012 0.000 1.133 96 D CA 0.165 54.152 54.000 -0.022 0.000 0.831 96 D CB -0.084 40.709 40.800 -0.012 0.000 0.962 96 D HN 0.734 nan 8.370 nan 0.000 0.502 97 N N -1.279 117.412 118.700 -0.016 0.000 2.825 97 N HA 0.156 4.897 4.740 0.001 0.000 0.253 97 N C 0.190 175.691 175.510 -0.015 0.000 1.426 97 N CA -0.953 52.097 53.050 -0.000 0.000 0.851 97 N CB 0.796 39.296 38.487 0.021 0.000 1.470 97 N HN -0.136 nan 8.380 nan 0.000 0.517 98 L N 0.211 121.436 121.223 0.003 0.000 2.042 98 L HA 0.123 4.463 4.340 0.001 0.000 0.210 98 L C 1.725 178.588 176.870 -0.011 0.000 1.076 98 L CA 1.475 56.312 54.840 -0.005 0.000 0.749 98 L CB -0.881 41.197 42.059 0.032 0.000 0.893 98 L HN 0.758 nan 8.230 nan 0.000 0.432 99 L N -1.576 119.653 121.223 0.009 0.000 2.017 99 L HA -0.233 4.107 4.340 0.001 0.000 0.208 99 L C 2.443 179.308 176.870 -0.010 0.000 1.073 99 L CA 2.200 57.041 54.840 0.001 0.000 0.745 99 L CB -0.565 41.501 42.059 0.012 0.000 0.894 99 L HN 0.380 nan 8.230 nan 0.000 0.432 100 T N -1.630 112.918 114.554 -0.011 0.000 2.915 100 T HA -0.145 4.205 4.350 0.001 0.000 0.269 100 T C 1.649 176.327 174.700 -0.037 0.000 1.071 100 T CA 1.820 63.911 62.100 -0.015 0.000 1.132 100 T CB -0.179 68.682 68.868 -0.011 0.000 0.878 100 T HN 0.501 nan 8.240 nan 0.000 0.479 101 T N 0.923 115.434 114.554 -0.071 0.000 2.896 101 T HA 0.023 4.374 4.350 0.001 0.000 0.263 101 T C 1.947 176.593 174.700 -0.090 0.000 1.050 101 T CA 0.814 62.827 62.100 -0.144 0.000 1.140 101 T CB -0.243 68.454 68.868 -0.284 0.000 0.877 101 T HN 0.197 nan 8.240 nan 0.000 0.457 102 V N 0.795 120.688 119.914 -0.035 0.000 2.515 102 V HA -0.163 3.957 4.120 0.001 0.000 0.250 102 V C 2.647 178.761 176.094 0.033 0.000 1.058 102 V CA 1.212 63.523 62.300 0.017 0.000 1.064 102 V CB -0.605 31.211 31.823 -0.011 0.000 0.675 102 V HN 0.596 nan 8.190 nan 0.000 0.461 103 C N -0.719 118.593 119.300 0.020 0.000 2.450 103 C HA -0.010 4.450 4.460 0.001 0.000 0.279 103 C C 2.604 177.636 174.990 0.071 0.000 1.335 103 C CA 0.661 59.705 59.018 0.043 0.000 1.749 103 C CB -0.822 26.936 27.740 0.030 0.000 1.963 103 C HN 0.628 nan 8.230 nan 0.000 0.501 104 L N 1.126 122.374 121.223 0.041 0.000 2.027 104 L HA -0.123 4.218 4.340 0.001 0.000 0.206 104 L C 2.475 179.424 176.870 0.131 0.000 1.074 104 L CA 2.202 57.066 54.840 0.040 0.000 0.745 104 L CB -0.797 41.253 42.059 -0.015 0.000 0.898 104 L HN 0.240 nan 8.230 nan 0.000 0.433 105 T N -0.866 113.771 114.554 0.138 0.000 2.951 105 T HA 0.007 4.358 4.350 0.001 0.000 0.268 105 T C 1.273 176.092 174.700 0.199 0.000 1.073 105 T CA 1.063 63.278 62.100 0.192 0.000 1.134 105 T CB -0.453 68.535 68.868 0.200 0.000 0.884 105 T HN 0.537 nan 8.240 nan 0.000 0.479 106 G N 0.785 109.672 108.800 0.145 0.000 3.959 106 G HA2 0.300 4.261 3.960 0.001 0.000 0.298 106 G HA3 0.300 4.261 3.960 0.001 0.000 0.298 106 G C 0.833 175.746 174.900 0.021 0.000 1.211 106 G CA -0.463 44.669 45.100 0.053 0.000 1.001 106 G HN 0.601 nan 8.290 nan 0.000 0.561 107 Y N -0.496 119.794 120.300 -0.016 0.000 2.315 107 Y HA -0.150 4.400 4.550 0.001 0.000 0.288 107 Y C 2.141 178.001 175.900 -0.067 0.000 1.154 107 Y CA 1.223 59.300 58.100 -0.039 0.000 1.229 107 Y CB -0.290 38.150 38.460 -0.034 0.000 0.980 107 Y HN 0.353 nan 8.280 nan 0.000 0.540 108 Q N 0.544 119.879 119.800 -0.775 0.000 2.436 108 Q HA 0.006 4.346 4.340 0.001 0.000 0.209 108 Q C 1.142 176.959 176.000 -0.304 0.000 0.965 108 Q CA 0.998 56.452 55.803 -0.581 0.000 0.910 108 Q CB 0.014 28.375 28.738 -0.629 0.000 0.980 108 Q HN 0.568 nan 8.270 nan 0.000 0.491 109 K N -0.184 120.093 120.400 -0.204 0.000 2.447 109 K HA 0.159 4.479 4.320 0.001 0.000 0.205 109 K C -0.715 175.888 176.600 0.006 0.000 1.059 109 K CA -0.279 55.968 56.287 -0.067 0.000 1.065 109 K CB 0.774 33.274 32.500 0.001 0.000 0.885 109 K HN -0.017 nan 8.250 nan 0.000 0.545 110 L N 1.431 122.576 121.223 -0.129 0.000 2.319 110 L HA 0.334 4.675 4.340 0.001 0.000 0.280 110 L C -0.993 175.732 176.870 -0.243 0.000 1.099 110 L CA 0.140 54.950 54.840 -0.049 0.000 0.828 110 L CB 0.147 42.200 42.059 -0.009 0.000 1.150 110 L HN -0.101 nan 8.230 nan 0.000 0.442 111 F N 5.716 125.716 119.950 0.083 0.000 2.493 111 F HA 0.536 5.063 4.527 0.001 0.000 0.329 111 F C -0.064 175.776 175.800 0.067 0.000 1.126 111 F CA -0.535 57.531 58.000 0.110 0.000 0.937 111 F CB 1.242 40.353 39.000 0.185 0.000 1.146 111 F HN 0.186 nan 8.300 nan 0.000 0.442 112 I N 3.926 124.553 120.570 0.094 0.000 2.378 112 I HA 0.347 4.518 4.170 0.001 0.000 0.291 112 I C -1.207 174.781 176.117 -0.215 0.000 0.992 112 I CA -0.624 60.688 61.300 0.021 0.000 1.154 112 I CB 1.454 39.489 38.000 0.059 0.000 1.315 112 I HN 0.391 nan 8.210 nan 0.000 0.448 113 F N 6.737 126.688 119.950 0.001 0.000 2.359 113 F HA 0.411 4.939 4.527 0.001 0.000 0.370 113 F C -2.277 173.490 175.800 -0.055 0.000 1.077 113 F CA -2.509 55.438 58.000 -0.088 0.000 1.136 113 F CB 0.699 39.540 39.000 -0.264 0.000 1.387 113 F HN 0.179 nan 8.300 nan 0.000 0.468 114 P HA 0.005 nan 4.420 nan 0.000 0.265 114 P C -0.536 176.773 177.300 0.016 0.000 1.193 114 P CA 0.040 63.201 63.100 0.101 0.000 0.765 114 P CB 0.593 32.406 31.700 0.188 0.000 0.823 115 N N 3.611 122.328 118.700 0.027 0.000 2.454 115 N HA 0.553 5.294 4.740 0.001 0.000 0.291 115 N C -1.267 174.257 175.510 0.023 0.000 1.079 115 N CA -0.380 52.663 53.050 -0.011 0.000 0.893 115 N CB 0.963 39.435 38.487 -0.025 0.000 1.512 115 N HN 0.426 nan 8.380 nan 0.000 0.497 116 M N 0.874 120.488 119.600 0.023 0.000 3.015 116 M HA 0.324 4.804 4.480 0.001 0.000 0.272 116 M C -1.640 174.695 176.300 0.059 0.000 1.085 116 M CA -0.993 54.346 55.300 0.066 0.000 0.795 116 M CB 1.126 33.806 32.600 0.132 0.000 1.632 116 M HN 0.195 nan 8.290 nan 0.000 0.535 117 N N 0.921 119.666 118.700 0.075 0.000 2.441 117 N HA 0.062 4.802 4.740 0.001 0.000 0.251 117 N C 0.545 176.115 175.510 0.099 0.000 1.242 117 N CA 0.071 53.162 53.050 0.068 0.000 0.898 117 N CB 1.135 39.663 38.487 0.068 0.000 1.100 117 N HN 0.796 nan 8.380 nan 0.000 0.443 118 I N 3.967 124.582 120.570 0.075 0.000 2.300 118 I HA -0.254 3.916 4.170 0.001 0.000 0.252 118 I C 2.521 178.737 176.117 0.166 0.000 1.119 118 I CA 1.520 62.887 61.300 0.112 0.000 1.384 118 I CB -0.298 37.740 38.000 0.064 0.000 1.062 118 I HN 0.666 nan 8.210 nan 0.000 0.426 119 R N -0.312 120.256 120.500 0.113 0.000 2.090 119 R HA -0.118 4.222 4.340 0.001 0.000 0.228 119 R C 2.214 178.575 176.300 0.102 0.000 1.110 119 R CA 1.493 57.649 56.100 0.093 0.000 0.973 119 R CB -0.209 30.130 30.300 0.063 0.000 0.869 119 R HN 0.345 nan 8.270 nan 0.000 0.440 120 M N -0.594 119.081 119.600 0.126 0.000 2.175 120 M HA -0.187 4.294 4.480 0.001 0.000 0.264 120 M C 1.994 178.384 176.300 0.150 0.000 1.063 120 M CA 1.348 56.721 55.300 0.122 0.000 1.119 120 M CB -0.397 32.282 32.600 0.132 0.000 1.377 120 M HN 0.377 nan 8.290 nan 0.000 0.415 121 W N 0.904 122.208 121.300 0.006 0.000 2.421 121 W HA -0.095 4.565 4.660 0.001 0.000 0.270 121 W C 1.480 177.990 176.519 -0.016 0.000 1.233 121 W CA 1.472 58.816 57.345 -0.002 0.000 1.226 121 W CB -0.177 29.282 29.460 -0.000 0.000 1.121 121 W HN 0.235 nan 8.180 nan 0.000 0.579 122 G N 0.699 109.490 108.800 -0.015 0.000 2.985 122 G HA2 -0.161 3.799 3.960 0.001 0.000 0.209 122 G HA3 -0.161 3.799 3.960 0.001 0.000 0.209 122 G C 0.543 175.333 174.900 -0.183 0.000 1.165 122 G CA -0.385 44.642 45.100 -0.121 0.000 0.776 122 G HN 0.088 nan 8.290 nan 0.000 0.541 123 N N 1.110 119.708 118.700 -0.171 0.000 2.447 123 N HA 0.064 4.804 4.740 0.001 0.000 0.263 123 N C -1.518 173.803 175.510 -0.315 0.000 1.226 123 N CA -1.088 51.844 53.050 -0.196 0.000 0.906 123 N CB 1.971 40.412 38.487 -0.077 0.000 1.060 123 N HN -0.099 nan 8.380 nan 0.000 0.468 124 P HA -0.047 nan 4.420 nan 0.000 0.218 124 P C 0.809 177.839 177.300 -0.449 0.000 1.149 124 P CA 1.286 64.070 63.100 -0.527 0.000 0.817 124 P CB 0.049 31.325 31.700 -0.707 0.000 0.785 125 F N -1.075 118.826 119.950 -0.081 0.000 2.128 125 F HA -0.087 4.440 4.527 0.001 0.000 0.295 125 F C 2.275 178.022 175.800 -0.087 0.000 1.100 125 F CA 0.275 58.233 58.000 -0.070 0.000 1.260 125 F CB -1.254 37.717 39.000 -0.049 0.000 1.009 125 F HN -0.160 nan 8.300 nan 0.000 0.476 126 L N 0.312 121.554 121.223 0.032 0.000 2.012 126 L HA -0.221 4.120 4.340 0.001 0.000 0.210 126 L C 2.452 179.235 176.870 -0.146 0.000 1.073 126 L CA 1.789 56.600 54.840 -0.050 0.000 0.748 126 L CB -0.824 41.179 42.059 -0.093 0.000 0.891 126 L HN 0.035 nan 8.230 nan 0.000 0.431 127 Q N -0.032 119.622 119.800 -0.244 0.000 2.096 127 Q HA -0.252 4.089 4.340 0.001 0.000 0.204 127 Q C 2.386 178.291 176.000 -0.158 0.000 0.982 127 Q CA 1.668 57.303 55.803 -0.281 0.000 0.850 127 Q CB -0.365 28.179 28.738 -0.323 0.000 0.901 127 Q HN 0.407 nan 8.270 nan 0.000 0.422 128 K N 0.839 121.176 120.400 -0.104 0.000 2.063 128 K HA -0.084 4.236 4.320 0.001 0.000 0.208 128 K C 1.676 178.255 176.600 -0.035 0.000 1.048 128 K CA 1.415 57.672 56.287 -0.051 0.000 0.928 128 K CB -0.284 32.216 32.500 -0.001 0.000 0.713 128 K HN 0.311 nan 8.250 nan 0.000 0.442 129 N N -0.406 118.278 118.700 -0.026 0.000 2.188 129 N HA -0.077 4.664 4.740 0.001 0.000 0.184 129 N C 1.663 177.158 175.510 -0.025 0.000 1.018 129 N CA 1.091 54.132 53.050 -0.016 0.000 0.858 129 N CB -0.079 38.408 38.487 -0.001 0.000 0.989 129 N HN 0.085 nan 8.380 nan 0.000 0.426 130 I N 1.187 121.726 120.570 -0.053 0.000 2.286 130 I HA -0.242 3.928 4.170 0.001 0.000 0.248 130 I C 1.436 177.539 176.117 -0.024 0.000 1.115 130 I CA 1.041 62.319 61.300 -0.038 0.000 1.392 130 I CB -0.215 37.732 38.000 -0.087 0.000 1.065 130 I HN 0.121 nan 8.210 nan 0.000 0.418 131 D N 0.674 121.050 120.400 -0.041 0.000 2.117 131 D HA -0.171 4.469 4.640 0.001 0.000 0.197 131 D C 2.027 178.318 176.300 -0.016 0.000 0.987 131 D CA 1.055 55.039 54.000 -0.027 0.000 0.829 131 D CB -0.363 40.414 40.800 -0.037 0.000 0.961 131 D HN 0.156 nan 8.370 nan 0.000 0.460 132 L N 0.689 121.902 121.223 -0.017 0.000 2.042 132 L HA -0.134 4.207 4.340 0.001 0.000 0.210 132 L C 2.199 179.065 176.870 -0.007 0.000 1.076 132 L CA 1.337 56.169 54.840 -0.013 0.000 0.749 132 L CB -0.522 41.529 42.059 -0.014 0.000 0.893 132 L HN 0.020 nan 8.230 nan 0.000 0.432 133 L N -0.826 120.396 121.223 -0.003 0.000 1.994 133 L HA -0.267 4.073 4.340 0.001 0.000 0.208 133 L C 2.600 179.475 176.870 0.009 0.000 1.071 133 L CA 1.772 56.616 54.840 0.007 0.000 0.745 133 L CB -0.620 41.448 42.059 0.015 0.000 0.892 133 L HN 0.214 nan 8.230 nan 0.000 0.431 134 K N 0.146 120.552 120.400 0.011 0.000 2.063 134 K HA -0.179 4.142 4.320 0.001 0.000 0.208 134 K C 1.678 178.281 176.600 0.004 0.000 1.048 134 K CA 1.831 58.124 56.287 0.011 0.000 0.928 134 K CB -0.395 32.117 32.500 0.020 0.000 0.713 134 K HN 0.405 nan 8.250 nan 0.000 0.442 135 N N 0.712 119.413 118.700 0.002 0.000 2.573 135 N HA -0.060 4.680 4.740 0.001 0.000 0.187 135 N C 0.640 176.152 175.510 0.003 0.000 1.107 135 N CA 0.153 53.203 53.050 0.000 0.000 0.918 135 N CB 0.100 38.585 38.487 -0.004 0.000 0.966 135 N HN 0.196 nan 8.380 nan 0.000 0.448 136 N N 0.704 119.410 118.700 0.008 0.000 2.234 136 N HA -0.000 4.740 4.740 0.001 0.000 0.227 136 N C -0.804 174.732 175.510 0.043 0.000 1.151 136 N CA 0.206 53.270 53.050 0.023 0.000 0.865 136 N CB 0.769 39.265 38.487 0.014 0.000 1.066 136 N HN 0.037 nan 8.380 nan 0.000 0.515 137 D N 0.042 120.449 120.400 0.011 0.000 2.835 137 D HA -0.138 4.502 4.640 0.001 0.000 0.230 137 D C -1.147 175.120 176.300 -0.054 0.000 1.130 137 D CA 0.410 54.398 54.000 -0.021 0.000 0.738 137 D CB -0.943 39.845 40.800 -0.019 0.000 1.090 137 D HN -0.067 nan 8.370 nan 0.000 0.433 138 V N 1.112 121.004 119.914 -0.036 0.000 2.347 138 V HA 0.308 4.429 4.120 0.001 0.000 0.280 138 V C 0.461 176.504 176.094 -0.084 0.000 1.021 138 V CA -0.687 61.571 62.300 -0.071 0.000 0.847 138 V CB 1.710 33.531 31.823 -0.003 0.000 0.990 138 V HN 0.008 nan 8.190 nan 0.000 0.444 139 K N 4.025 124.303 120.400 -0.203 0.000 2.412 139 K HA 0.354 4.674 4.320 0.001 0.000 0.284 139 K C -0.606 176.104 176.600 0.183 0.000 1.046 139 K CA 0.201 56.447 56.287 -0.069 0.000 0.999 139 K CB 0.743 32.998 32.500 -0.407 0.000 0.941 139 K HN 0.428 nan 8.250 nan 0.000 0.474 140 V N 4.787 124.861 119.914 0.266 0.000 2.407 140 V HA 0.178 4.299 4.120 0.001 0.000 0.291 140 V C -0.783 175.333 176.094 0.038 0.000 1.018 140 V CA -1.102 61.279 62.300 0.135 0.000 0.842 140 V CB 0.718 32.597 31.823 0.093 0.000 0.996 140 V HN 0.644 nan 8.190 nan 0.000 0.426 141 Y N 3.372 123.315 120.300 -0.594 0.000 2.397 141 Y HA 0.237 4.787 4.550 0.001 0.000 0.335 141 Y C 0.977 176.638 175.900 -0.398 0.000 1.213 141 Y CA 0.393 57.870 58.100 -1.039 0.000 1.391 141 Y CB 1.060 38.590 38.460 -1.551 0.000 1.293 141 Y HN 0.618 nan 8.280 nan 0.000 0.557 142 S N 8.318 123.543 115.700 -0.791 0.000 2.416 142 S HA 0.233 4.704 4.470 0.001 0.000 0.287 142 S C -2.506 171.807 174.600 -0.479 0.000 1.139 142 S CA -1.180 56.749 58.200 -0.451 0.000 1.058 142 S CB 0.301 63.288 63.200 -0.355 0.000 0.967 142 S HN 0.490 nan 8.310 nan 0.000 0.495 143 P HA -0.022 nan 4.420 nan 0.000 0.261 143 P C -0.358 176.809 177.300 -0.221 0.000 1.173 143 P CA 0.117 63.034 63.100 -0.305 0.000 0.760 143 P CB 0.323 31.544 31.700 -0.798 0.000 0.783 144 D N 2.857 123.225 120.400 -0.053 0.000 2.382 144 D HA 0.206 4.847 4.640 0.001 0.000 0.245 144 D C 0.101 176.343 176.300 -0.097 0.000 1.120 144 D CA 0.600 54.576 54.000 -0.040 0.000 0.890 144 D CB 0.655 41.481 40.800 0.045 0.000 1.201 144 D HN 0.224 nan 8.370 nan 0.000 0.433 145 M N 1.830 121.381 119.600 -0.082 0.000 2.464 145 M HA 0.282 4.763 4.480 0.001 0.000 0.308 145 M C -1.432 174.842 176.300 -0.044 0.000 1.127 145 M CA -0.401 54.852 55.300 -0.077 0.000 0.913 145 M CB 1.836 34.388 32.600 -0.080 0.000 1.689 145 M HN 0.124 nan 8.290 nan 0.000 0.445 146 N N 1.553 120.232 118.700 -0.036 0.000 2.478 146 N HA 0.401 5.141 4.740 0.001 0.000 0.291 146 N C -1.576 173.924 175.510 -0.018 0.000 1.090 146 N CA -0.992 52.044 53.050 -0.023 0.000 0.911 146 N CB 1.642 40.116 38.487 -0.021 0.000 1.546 146 N HN 0.373 nan 8.380 nan 0.000 0.500 159 N N 1.212 119.901 118.700 -0.019 0.000 2.329 159 N HA 0.477 5.217 4.740 0.001 0.000 0.282 159 N C -1.095 174.380 175.510 -0.059 0.000 1.198 159 N CA -0.745 52.289 53.050 -0.026 0.000 0.790 159 N CB 2.051 40.530 38.487 -0.013 0.000 1.579 159 N HN 0.421 nan 8.380 nan 0.000 0.475 160 I N -0.719 119.799 120.570 -0.086 0.000 2.472 160 I HA 0.663 4.833 4.170 0.001 0.000 0.290 160 I C 0.020 176.089 176.117 -0.080 0.000 1.016 160 I CA 0.147 61.368 61.300 -0.133 0.000 1.348 160 I CB 0.874 38.729 38.000 -0.242 0.000 1.417 160 I HN 0.608 nan 8.210 nan 0.000 0.521 161 T N 4.102 118.615 114.554 -0.069 0.000 2.916 161 T HA 0.557 4.908 4.350 0.001 0.000 0.292 161 T C 0.128 174.815 174.700 -0.022 0.000 1.064 161 T CA -1.154 60.925 62.100 -0.036 0.000 1.011 161 T CB 1.136 69.989 68.868 -0.026 0.000 1.152 161 T HN 0.637 nan 8.240 nan 0.000 0.510 162 M N 1.806 121.403 119.600 -0.004 0.000 2.245 162 M HA 0.308 4.788 4.480 0.001 0.000 0.330 162 M C -2.222 174.091 176.300 0.021 0.000 1.098 162 M CA -2.097 53.212 55.300 0.015 0.000 1.172 162 M CB -0.580 32.066 32.600 0.076 0.000 1.467 162 M HN 0.527 nan 8.290 nan 0.000 0.454 163 P HA 0.175 nan 4.420 nan 0.000 0.278 163 P C -0.789 176.519 177.300 0.012 0.000 1.238 163 P CA -0.514 62.552 63.100 -0.056 0.000 0.794 163 P CB 0.290 31.786 31.700 -0.340 0.000 0.955 164 N N 2.876 121.568 118.700 -0.014 0.000 2.513 164 N HA 0.043 4.784 4.740 0.001 0.000 0.274 164 N C 0.842 176.327 175.510 -0.042 0.000 1.189 164 N CA -0.581 52.441 53.050 -0.046 0.000 0.975 164 N CB 0.995 39.460 38.487 -0.037 0.000 1.157 164 N HN 0.219 nan 8.380 nan 0.000 0.465 165 I N 0.555 121.071 120.570 -0.089 0.000 2.335 165 I HA -0.255 3.916 4.170 0.001 0.000 0.251 165 I C 2.066 178.144 176.117 -0.065 0.000 1.129 165 I CA 1.634 62.895 61.300 -0.065 0.000 1.402 165 I CB -0.577 37.363 38.000 -0.100 0.000 1.069 165 I HN 0.797 nan 8.210 nan 0.000 0.424 166 E N 0.608 120.780 120.200 -0.046 0.000 2.106 166 E HA -0.246 4.104 4.350 0.001 0.000 0.192 166 E C 1.845 178.453 176.600 0.012 0.000 0.984 166 E CA 1.552 57.937 56.400 -0.025 0.000 0.806 166 E CB -0.099 29.599 29.700 -0.004 0.000 0.750 166 E HN 0.616 nan 8.360 nan 0.000 0.458 167 N N -0.310 118.413 118.700 0.037 0.000 2.270 167 N HA -0.121 4.619 4.740 0.001 0.000 0.181 167 N C 2.018 177.610 175.510 0.136 0.000 1.016 167 N CA 1.033 54.158 53.050 0.125 0.000 0.870 167 N CB 0.242 38.833 38.487 0.174 0.000 0.979 167 N HN 0.148 nan 8.380 nan 0.000 0.431 168 V N -0.844 119.064 119.914 -0.009 0.000 2.379 168 V HA -0.074 4.046 4.120 0.001 0.000 0.245 168 V C 2.047 178.184 176.094 0.072 0.000 1.044 168 V CA 1.075 63.385 62.300 0.016 0.000 1.036 168 V CB -0.675 30.891 31.823 -0.428 0.000 0.664 168 V HN 0.092 nan 8.190 nan 0.000 0.453 169 L N 1.793 122.991 121.223 -0.041 0.000 2.042 169 L HA -0.133 4.207 4.340 0.001 0.000 0.210 169 L C 2.517 179.349 176.870 -0.064 0.000 1.076 169 L CA 2.558 57.329 54.840 -0.115 0.000 0.749 169 L CB -1.503 40.427 42.059 -0.215 0.000 0.893 169 L HN 0.609 nan 8.230 nan 0.000 0.432 170 N N -1.193 117.530 118.700 0.037 0.000 2.142 170 N HA -0.253 4.487 4.740 0.001 0.000 0.186 170 N C 1.776 177.388 175.510 0.170 0.000 1.023 170 N CA 1.154 54.257 53.050 0.088 0.000 0.852 170 N CB -0.295 38.270 38.487 0.129 0.000 0.998 170 N HN 0.297 nan 8.380 nan 0.000 0.424 171 F N -0.226 119.797 119.950 0.122 0.000 2.407 171 F HA 0.113 4.641 4.527 0.001 0.000 0.299 171 F C 1.603 177.486 175.800 0.138 0.000 1.097 171 F CA 0.567 58.685 58.000 0.197 0.000 1.422 171 F CB 0.144 39.354 39.000 0.350 0.000 1.067 171 F HN -0.087 nan 8.300 nan 0.000 0.539 172 V N -0.546 119.343 119.914 -0.042 0.000 2.575 172 V HA -0.123 3.997 4.120 0.001 0.000 0.242 172 V C 2.103 177.983 176.094 -0.358 0.000 1.045 172 V CA 0.725 62.715 62.300 -0.518 0.000 1.065 172 V CB -0.130 31.311 31.823 -0.635 0.000 0.717 172 V HN 0.168 nan 8.190 nan 0.000 0.467 173 L N -0.156 120.908 121.223 -0.266 0.000 2.102 173 L HA 0.098 4.439 4.340 0.001 0.000 0.202 173 L C 1.300 178.146 176.870 -0.040 0.000 1.076 173 L CA 1.298 55.997 54.840 -0.234 0.000 0.761 173 L CB -1.400 40.411 42.059 -0.413 0.000 0.921 173 L HN 0.436 nan 8.230 nan 0.000 0.444 174 N N 0.000 118.688 118.700 -0.020 0.000 1.763 174 N HA 0.000 4.740 4.740 0.001 0.000 0.220 174 N CA 0.000 53.066 53.050 0.026 0.000 0.885 174 N CB 0.000 38.510 38.487 0.037 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667