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 3ck1_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTAVFRNTV LVRFKHCDAA GIVFYPRYFE XLNDFIEDWF AQALDWPFDA DATA SEQUENCE XHGAGQAGVP TADLHCRFVA PSRLGETLTR ELRVVKLGQS SFTVQVRFXG DATA SEQUENCE PDSGLRLEVT QRLVCVDTDK IAPRPLPDPV RQAXATYVDE TLA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.902 174.900 0.003 0.000 0.946 0 G CA 0.000 45.103 45.100 0.006 0.000 0.502 3 A N 0.977 123.723 122.820 -0.123 0.000 2.302 3 A HA 0.823 5.144 4.320 0.002 0.000 0.285 3 A C -0.092 177.558 177.584 0.111 0.000 1.105 3 A CA -0.674 51.264 52.037 -0.165 0.000 0.816 3 A CB 0.727 19.311 19.000 -0.692 0.000 1.067 3 A HN 1.168 nan 8.150 nan 0.000 0.489 4 V N 0.965 120.997 119.914 0.197 0.000 2.769 4 V HA 0.479 4.600 4.120 0.002 0.000 0.312 4 V C -0.937 175.429 176.094 0.453 0.000 1.061 4 V CA -0.374 62.104 62.300 0.296 0.000 0.931 4 V CB 1.676 33.591 31.823 0.154 0.000 1.010 4 V HN 0.788 nan 8.190 nan 0.000 0.433 5 F N 4.733 124.834 119.950 0.253 0.000 2.427 5 F HA 0.742 5.270 4.527 0.002 0.000 0.346 5 F C -0.034 175.909 175.800 0.237 0.000 1.120 5 F CA -0.391 57.726 58.000 0.195 0.000 1.033 5 F CB 0.931 39.892 39.000 -0.065 0.000 1.126 5 F HN 0.458 nan 8.300 nan 0.000 0.462 6 R N 5.031 125.281 120.500 -0.418 0.000 2.686 6 R HA 0.569 4.910 4.340 0.002 0.000 0.283 6 R C -1.619 174.483 176.300 -0.330 0.000 0.978 6 R CA -0.579 55.402 56.100 -0.199 0.000 0.897 6 R CB 1.387 31.621 30.300 -0.109 0.000 1.192 6 R HN 0.929 nan 8.270 nan 0.000 0.457 7 N N -0.164 118.444 118.700 -0.153 0.000 3.277 7 N HA 0.267 5.008 4.740 0.002 0.000 0.278 7 N C -1.679 173.708 175.510 -0.204 0.000 1.544 7 N CA -0.641 52.323 53.050 -0.143 0.000 0.869 7 N CB 1.514 39.978 38.487 -0.038 0.000 1.584 7 N HN 0.531 nan 8.380 nan 0.000 0.564 8 T N -3.091 111.374 114.554 -0.149 0.000 2.930 8 T HA 0.797 5.148 4.350 0.002 0.000 0.290 8 T C -0.997 173.609 174.700 -0.157 0.000 1.052 8 T CA -0.816 61.179 62.100 -0.175 0.000 1.017 8 T CB 1.357 70.158 68.868 -0.111 0.000 1.137 8 T HN 0.877 nan 8.240 nan 0.000 0.511 9 V N 1.861 121.669 119.914 -0.176 0.000 2.777 9 V HA 0.625 4.746 4.120 0.002 0.000 0.306 9 V C -1.384 174.669 176.094 -0.069 0.000 1.112 9 V CA -1.100 61.127 62.300 -0.121 0.000 0.917 9 V CB 1.743 33.454 31.823 -0.187 0.000 1.018 9 V HN 1.087 nan 8.190 nan 0.000 0.426 10 L N 7.367 128.591 121.223 0.002 0.000 2.331 10 L HA 0.556 4.897 4.340 0.002 0.000 0.278 10 L C -0.180 176.755 176.870 0.108 0.000 1.106 10 L CA 0.412 55.276 54.840 0.038 0.000 0.824 10 L CB 1.496 43.582 42.059 0.045 0.000 1.142 10 L HN 0.544 nan 8.230 nan 0.000 0.443 11 V N 6.990 126.960 119.914 0.094 0.000 2.439 11 V HA 0.303 4.424 4.120 0.002 0.000 0.271 11 V C 0.713 176.937 176.094 0.216 0.000 1.040 11 V CA -0.138 62.268 62.300 0.177 0.000 1.002 11 V CB 0.041 31.906 31.823 0.070 0.000 1.000 11 V HN 0.772 nan 8.190 nan 0.000 0.477 12 R N 2.506 123.209 120.500 0.338 0.000 2.782 12 R HA 0.395 4.736 4.340 0.002 0.000 0.258 12 R C 0.773 177.100 176.300 0.045 0.000 1.055 12 R CA -0.806 55.336 56.100 0.069 0.000 1.065 12 R CB 0.953 31.165 30.300 -0.147 0.000 1.172 12 R HN 0.583 nan 8.270 nan 0.000 0.510 13 F N 2.300 122.204 119.950 -0.077 0.000 2.161 13 F HA -0.207 4.321 4.527 0.002 0.000 0.300 13 F C 2.134 177.885 175.800 -0.082 0.000 1.089 13 F CA 1.864 59.828 58.000 -0.059 0.000 1.282 13 F CB 0.087 39.056 39.000 -0.053 0.000 1.010 13 F HN 0.465 nan 8.300 nan 0.000 0.485 14 K N -1.028 119.336 120.400 -0.060 0.000 2.283 14 K HA -0.176 4.145 4.320 0.002 0.000 0.202 14 K C 1.306 177.831 176.600 -0.126 0.000 1.048 14 K CA 2.030 58.240 56.287 -0.127 0.000 0.948 14 K CB -0.891 31.523 32.500 -0.143 0.000 0.742 14 K HN 0.437 nan 8.250 nan 0.000 0.458 15 H N -0.533 118.507 119.070 -0.050 0.000 2.544 15 H HA 0.176 4.733 4.556 0.001 0.000 0.269 15 H C 0.082 175.356 175.328 -0.089 0.000 0.970 15 H CA -0.452 55.559 56.048 -0.062 0.000 1.219 15 H CB 0.354 30.066 29.762 -0.083 0.000 1.421 15 H HN 0.133 nan 8.280 nan 0.000 0.555 16 C N 1.947 121.216 119.300 -0.051 0.000 2.411 16 C HA 0.307 4.768 4.460 0.002 0.000 0.330 16 C C 0.161 175.032 174.990 -0.198 0.000 1.224 16 C CA -1.009 57.942 59.018 -0.111 0.000 1.770 16 C CB 1.194 28.853 27.740 -0.135 0.000 2.297 16 C HN 0.570 nan 8.230 nan 0.000 0.507 17 D N 0.923 121.233 120.400 -0.150 0.000 2.650 17 D HA 0.554 5.195 4.640 0.002 0.000 0.255 17 D C 0.448 176.646 176.300 -0.170 0.000 1.135 17 D CA -0.609 53.262 54.000 -0.216 0.000 1.099 17 D CB 0.687 41.330 40.800 -0.263 0.000 1.273 17 D HN 0.434 nan 8.370 nan 0.000 0.628 18 A N -1.068 121.646 122.820 -0.176 0.000 2.238 18 A HA 0.423 4.744 4.320 0.002 0.000 0.208 18 A C 1.582 179.124 177.584 -0.070 0.000 1.177 18 A CA 0.864 52.830 52.037 -0.117 0.000 0.804 18 A CB -0.970 17.958 19.000 -0.120 0.000 0.823 18 A HN 0.597 nan 8.150 nan 0.000 0.482 19 A N -1.728 121.059 122.820 -0.055 0.000 2.275 19 A HA 0.447 4.768 4.320 0.002 0.000 0.212 19 A C 1.660 179.235 177.584 -0.016 0.000 1.201 19 A CA 0.985 53.010 52.037 -0.020 0.000 0.843 19 A CB -0.577 18.425 19.000 0.004 0.000 0.873 19 A HN 1.697 nan 8.150 nan 0.000 0.492 20 G N -0.466 108.314 108.800 -0.032 0.000 2.141 20 G HA2 -0.224 3.737 3.960 0.002 0.000 0.242 20 G HA3 -0.224 3.737 3.960 0.002 0.000 0.242 20 G C 0.176 175.068 174.900 -0.013 0.000 0.982 20 G CA 0.498 45.583 45.100 -0.024 0.000 0.662 20 G HN 1.394 nan 8.290 nan 0.000 0.527 21 I N -3.359 117.205 120.570 -0.010 0.000 3.145 21 I HA 0.818 4.989 4.170 0.002 0.000 0.313 21 I C 0.569 176.675 176.117 -0.018 0.000 1.122 21 I CA -1.827 59.475 61.300 0.003 0.000 0.987 21 I CB 1.648 39.668 38.000 0.035 0.000 1.236 21 I HN -0.097 nan 8.210 nan 0.000 0.453 22 V N 2.673 122.548 119.914 -0.066 0.000 2.644 22 V HA -0.129 3.992 4.120 0.002 0.000 0.305 22 V C -0.031 176.010 176.094 -0.088 0.000 1.053 22 V CA 0.545 62.729 62.300 -0.194 0.000 1.186 22 V CB -0.338 31.126 31.823 -0.599 0.000 0.895 22 V HN 0.507 nan 8.190 nan 0.000 0.490 23 F N 7.567 127.390 119.950 -0.213 0.000 2.438 23 F HA 0.328 4.856 4.527 0.001 0.000 0.356 23 F C 0.993 176.689 175.800 -0.174 0.000 1.099 23 F CA -1.690 56.214 58.000 -0.159 0.000 1.185 23 F CB 0.503 39.408 39.000 -0.159 0.000 1.115 23 F HN 0.617 nan 8.300 nan 0.000 0.526 24 Y N 5.013 125.046 120.300 -0.445 0.000 2.207 24 Y HA 0.019 4.570 4.550 0.001 0.000 0.287 24 Y C -1.322 174.420 175.900 -0.263 0.000 1.156 24 Y CA 0.860 58.756 58.100 -0.341 0.000 1.182 24 Y CB -2.540 35.619 38.460 -0.501 0.000 0.979 24 Y HN 0.427 nan 8.280 nan 0.000 0.521 25 P HA -0.136 nan 4.420 nan 0.000 0.219 25 P C 1.222 178.482 177.300 -0.067 0.000 1.146 25 P CA 1.560 64.465 63.100 -0.325 0.000 0.808 25 P CB 0.045 31.358 31.700 -0.646 0.000 0.779 26 R N -1.695 118.692 120.500 -0.189 0.000 2.115 26 R HA -0.067 4.274 4.340 0.002 0.000 0.230 26 R C 2.082 178.357 176.300 -0.043 0.000 1.111 26 R CA 1.180 57.261 56.100 -0.031 0.000 0.976 26 R CB -1.564 28.741 30.300 0.009 0.000 0.870 26 R HN 0.327 nan 8.270 nan 0.000 0.445 27 Y N 0.177 120.401 120.300 -0.128 0.000 2.207 27 Y HA -0.182 4.368 4.550 0.001 0.000 0.287 27 Y C 2.059 177.868 175.900 -0.152 0.000 1.156 27 Y CA 1.122 59.120 58.100 -0.170 0.000 1.182 27 Y CB -0.525 37.745 38.460 -0.318 0.000 0.979 27 Y HN -0.085 nan 8.280 nan 0.000 0.521 28 F N -0.075 120.018 119.950 0.238 0.000 2.259 28 F HA -0.040 4.488 4.527 0.002 0.000 0.298 28 F C 1.450 177.348 175.800 0.163 0.000 1.088 28 F CA 0.224 58.327 58.000 0.170 0.000 1.358 28 F CB -0.835 38.241 39.000 0.127 0.000 1.040 28 F HN -0.005 nan 8.300 nan 0.000 0.505 32 N N 0.603 119.501 118.700 0.330 0.000 2.104 32 N HA -0.202 4.539 4.740 0.002 0.000 0.190 32 N C 1.181 176.814 175.510 0.206 0.000 1.024 32 N CA 2.210 55.421 53.050 0.269 0.000 0.853 32 N CB 0.018 38.646 38.487 0.235 0.000 1.008 32 N HN 0.498 nan 8.380 nan 0.000 0.424 33 D N -0.572 119.951 120.400 0.204 0.000 2.123 33 D HA -0.172 4.469 4.640 0.002 0.000 0.196 33 D C 1.523 177.953 176.300 0.217 0.000 0.992 33 D CA 0.718 54.809 54.000 0.152 0.000 0.833 33 D CB -0.444 40.453 40.800 0.162 0.000 0.954 33 D HN 0.302 nan 8.370 nan 0.000 0.455 34 F N 1.438 121.468 119.950 0.133 0.000 2.113 34 F HA -0.139 4.390 4.527 0.002 0.000 0.297 34 F C 2.080 178.012 175.800 0.221 0.000 1.103 34 F CA 0.707 58.816 58.000 0.183 0.000 1.248 34 F CB -0.235 38.875 39.000 0.184 0.000 0.999 34 F HN -0.156 nan 8.300 nan 0.000 0.475 35 I N 0.595 121.276 120.570 0.185 0.000 2.208 35 I HA -0.293 3.878 4.170 0.002 0.000 0.245 35 I C 2.428 178.634 176.117 0.149 0.000 1.097 35 I CA 1.622 63.059 61.300 0.228 0.000 1.363 35 I CB -1.582 36.648 38.000 0.383 0.000 1.051 35 I HN 0.316 nan 8.210 nan 0.000 0.413 36 E N 0.985 121.053 120.200 -0.220 0.000 2.058 36 E HA -0.258 4.093 4.350 0.002 0.000 0.194 36 E C 1.718 178.142 176.600 -0.293 0.000 0.997 36 E CA 1.699 57.628 56.400 -0.784 0.000 0.801 36 E CB 0.113 29.358 29.700 -0.758 0.000 0.746 36 E HN 0.401 nan 8.360 nan 0.000 0.450 37 D N -0.133 120.230 120.400 -0.062 0.000 2.097 37 D HA -0.183 4.458 4.640 0.002 0.000 0.195 37 D C 1.420 177.666 176.300 -0.089 0.000 0.989 37 D CA 0.945 54.988 54.000 0.071 0.000 0.827 37 D CB -0.640 40.360 40.800 0.333 0.000 0.966 37 D HN 0.381 nan 8.370 nan 0.000 0.456 38 W N 1.025 121.961 121.300 -0.606 0.000 2.335 38 W HA -0.192 4.470 4.660 0.002 0.000 0.311 38 W C 2.061 178.180 176.519 -0.667 0.000 1.213 38 W CA 1.088 57.690 57.345 -1.238 0.000 1.274 38 W CB -0.930 27.870 29.460 -1.100 0.000 1.148 38 W HN -0.123 nan 8.180 nan 0.000 0.498 39 F N 0.470 120.172 119.950 -0.412 0.000 2.134 39 F HA -0.163 4.365 4.527 0.001 0.000 0.299 39 F C 2.591 178.255 175.800 -0.226 0.000 1.097 39 F CA 2.507 60.298 58.000 -0.349 0.000 1.264 39 F CB -1.269 37.694 39.000 -0.061 0.000 1.001 39 F HN -0.036 nan 8.300 nan 0.000 0.479 40 A N -0.760 122.062 122.820 0.003 0.000 1.897 40 A HA -0.168 4.153 4.320 0.002 0.000 0.215 40 A C 2.020 179.599 177.584 -0.009 0.000 1.181 40 A CA 1.540 53.590 52.037 0.021 0.000 0.620 40 A CB -0.553 18.461 19.000 0.024 0.000 0.821 40 A HN 0.461 nan 8.150 nan 0.000 0.443 41 Q N -1.585 118.190 119.800 -0.041 0.000 2.339 41 Q HA 0.318 4.659 4.340 0.002 0.000 0.205 41 Q C 1.945 177.957 176.000 0.021 0.000 0.925 41 Q CA 0.791 56.627 55.803 0.056 0.000 0.898 41 Q CB 0.114 29.000 28.738 0.246 0.000 1.013 41 Q HN 0.620 nan 8.270 nan 0.000 0.504 42 A N -0.077 122.619 122.820 -0.206 0.000 2.055 42 A HA 0.189 4.510 4.320 0.002 0.000 0.205 42 A C 1.567 178.964 177.584 -0.313 0.000 1.235 42 A CA 0.130 52.051 52.037 -0.193 0.000 0.822 42 A CB 0.212 19.056 19.000 -0.259 0.000 0.903 42 A HN 0.197 nan 8.150 nan 0.000 0.473 43 L N -0.564 120.342 121.223 -0.528 0.000 2.616 43 L HA 0.149 4.490 4.340 0.002 0.000 0.229 43 L C -0.416 176.331 176.870 -0.206 0.000 1.110 43 L CA 0.007 54.539 54.840 -0.514 0.000 0.884 43 L CB -0.112 41.344 42.059 -1.005 0.000 1.115 43 L HN 0.194 nan 8.230 nan 0.000 0.481 44 D N -0.462 119.878 120.400 -0.100 0.000 2.708 44 D HA -0.240 4.401 4.640 0.002 0.000 0.236 44 D C -0.551 175.847 176.300 0.163 0.000 1.146 44 D CA 0.830 54.842 54.000 0.018 0.000 0.662 44 D CB -1.180 39.614 40.800 -0.010 0.000 1.059 44 D HN 0.425 nan 8.370 nan 0.000 0.428 45 W N 1.466 122.755 121.300 -0.018 0.000 2.036 45 W HA 0.314 4.975 4.660 0.002 0.000 0.294 45 W C -2.514 174.124 176.519 0.199 0.000 0.948 45 W CA -2.307 55.088 57.345 0.084 0.000 1.774 45 W CB 0.755 30.280 29.460 0.108 0.000 1.950 45 W HN -0.156 nan 8.180 nan 0.000 0.384 46 P HA -0.024 nan 4.420 nan 0.000 0.269 46 P C 1.055 178.408 177.300 0.087 0.000 1.215 46 P CA 0.185 63.366 63.100 0.136 0.000 0.780 46 P CB 0.986 32.749 31.700 0.104 0.000 0.898 47 F N 1.621 121.490 119.950 -0.135 0.000 2.202 47 F HA -0.186 4.342 4.527 0.002 0.000 0.301 47 F C 2.103 177.892 175.800 -0.019 0.000 1.082 47 F CA 1.863 59.795 58.000 -0.115 0.000 1.313 47 F CB -1.202 37.783 39.000 -0.025 0.000 1.024 47 F HN 0.364 nan 8.300 nan 0.000 0.495 48 D N 0.040 120.535 120.400 0.158 0.000 2.097 48 D HA -0.096 4.545 4.640 0.002 0.000 0.195 48 D C 1.383 177.710 176.300 0.044 0.000 0.989 48 D CA 1.158 55.214 54.000 0.093 0.000 0.827 48 D CB -1.119 39.726 40.800 0.075 0.000 0.966 48 D HN 0.141 nan 8.370 nan 0.000 0.456 52 G N 0.360 109.173 108.800 0.021 0.000 2.964 52 G HA2 0.295 4.256 3.960 0.002 0.000 0.191 52 G HA3 0.295 4.256 3.960 0.002 0.000 0.191 52 G C 1.723 176.641 174.900 0.029 0.000 1.978 52 G CA 0.437 45.556 45.100 0.032 0.000 0.861 52 G HN 0.288 nan 8.290 nan 0.000 0.584 53 A N 0.176 123.022 122.820 0.043 0.000 1.948 53 A HA 0.032 4.353 4.320 0.002 0.000 0.220 53 A C 2.560 180.183 177.584 0.065 0.000 1.177 53 A CA 2.493 54.561 52.037 0.053 0.000 0.636 53 A CB -1.211 17.829 19.000 0.066 0.000 0.815 53 A HN 0.867 nan 8.150 nan 0.000 0.449 54 G N -1.849 107.003 108.800 0.087 0.000 2.471 54 G HA2 0.020 3.981 3.960 0.002 0.000 0.219 54 G HA3 0.020 3.981 3.960 0.002 0.000 0.219 54 G C 0.658 175.600 174.900 0.070 0.000 1.125 54 G CA 0.642 45.827 45.100 0.142 0.000 0.775 54 G HN 0.669 nan 8.290 nan 0.000 0.548 55 Q N -0.932 118.874 119.800 0.010 0.000 2.416 55 Q HA -0.181 4.160 4.340 0.002 0.000 0.319 55 Q C 0.262 176.241 176.000 -0.034 0.000 1.318 55 Q CA 0.080 55.878 55.803 -0.008 0.000 0.915 55 Q CB -1.695 27.051 28.738 0.013 0.000 1.184 55 Q HN 0.681 nan 8.270 nan 0.000 0.444 56 A N -0.770 121.970 122.820 -0.135 0.000 2.532 56 A HA 0.976 5.297 4.320 0.002 0.000 0.290 56 A C 0.046 177.320 177.584 -0.516 0.000 1.143 56 A CA 0.007 51.928 52.037 -0.193 0.000 0.728 56 A CB 2.221 21.212 19.000 -0.016 0.000 1.317 56 A HN 0.375 nan 8.150 nan 0.000 0.414 57 G N -1.586 106.973 108.800 -0.402 0.000 2.692 57 G HA2 0.643 4.604 3.960 0.002 0.000 0.291 57 G HA3 0.643 4.604 3.960 0.002 0.000 0.291 57 G C -0.894 173.833 174.900 -0.289 0.000 1.423 57 G CA 0.187 45.016 45.100 -0.450 0.000 0.843 57 G HN 1.890 nan 8.290 nan 0.000 0.486 58 V N -1.382 118.358 119.914 -0.290 0.000 2.454 58 V HA 0.486 4.607 4.120 0.002 0.000 0.255 58 V C -2.274 173.780 176.094 -0.067 0.000 1.009 58 V CA -1.881 60.358 62.300 -0.101 0.000 1.149 58 V CB 0.311 32.133 31.823 -0.002 0.000 1.418 58 V HN 0.538 nan 8.190 nan 0.000 0.567 59 P HA 0.156 nan 4.420 nan 0.000 0.269 59 P C 0.192 177.457 177.300 -0.059 0.000 1.209 59 P CA 0.633 63.706 63.100 -0.046 0.000 0.776 59 P CB 0.776 32.453 31.700 -0.039 0.000 0.876 60 T N 2.034 116.558 114.554 -0.050 0.000 2.851 60 T HA 0.302 4.653 4.350 0.002 0.000 0.298 60 T C 1.421 176.081 174.700 -0.068 0.000 0.977 60 T CA 0.155 62.215 62.100 -0.067 0.000 1.126 60 T CB 0.883 69.723 68.868 -0.047 0.000 0.916 60 T HN 0.441 nan 8.240 nan 0.000 0.529 61 A N 3.362 126.135 122.820 -0.078 0.000 1.973 61 A HA 0.246 4.567 4.320 0.002 0.000 0.210 61 A C 0.582 178.132 177.584 -0.056 0.000 1.200 61 A CA 0.432 52.432 52.037 -0.062 0.000 0.707 61 A CB 0.395 19.359 19.000 -0.059 0.000 0.862 61 A HN 0.764 nan 8.150 nan 0.000 0.461 62 D N -1.093 119.272 120.400 -0.058 0.000 2.947 62 D HA 0.529 5.170 4.640 0.002 0.000 0.224 62 D C -1.650 174.629 176.300 -0.035 0.000 1.230 62 D CA -0.145 53.827 54.000 -0.047 0.000 0.871 62 D CB 1.846 42.623 40.800 -0.038 0.000 1.671 62 D HN 0.090 nan 8.370 nan 0.000 0.507 63 L N 1.595 122.802 121.223 -0.027 0.000 2.386 63 L HA 0.402 4.743 4.340 0.002 0.000 0.271 63 L C -1.058 175.862 176.870 0.084 0.000 0.993 63 L CA -0.689 54.158 54.840 0.011 0.000 0.819 63 L CB 2.265 44.295 42.059 -0.048 0.000 1.294 63 L HN 0.354 nan 8.230 nan 0.000 0.414 64 H N 1.735 120.786 119.070 -0.032 0.000 2.782 64 H HA 0.604 5.161 4.556 0.002 0.000 0.347 64 H C -1.641 173.639 175.328 -0.081 0.000 1.038 64 H CA -1.023 54.999 56.048 -0.043 0.000 1.255 64 H CB 1.606 31.340 29.762 -0.046 0.000 1.623 64 H HN 0.604 nan 8.280 nan 0.000 0.525 65 C N 4.886 124.126 119.300 -0.100 0.000 2.547 65 C HA 0.612 5.073 4.460 0.002 0.000 0.313 65 C C -0.128 174.549 174.990 -0.522 0.000 1.191 65 C CA -1.024 57.761 59.018 -0.389 0.000 1.474 65 C CB 1.152 28.694 27.740 -0.330 0.000 2.081 65 C HN 0.874 nan 8.230 nan 0.000 0.476 66 R N 1.508 121.637 120.500 -0.619 0.000 2.409 66 R HA 0.569 4.910 4.340 0.002 0.000 0.313 66 R C -1.706 174.250 176.300 -0.573 0.000 0.953 66 R CA -0.380 55.448 56.100 -0.454 0.000 0.849 66 R CB 0.447 30.549 30.300 -0.330 0.000 1.171 66 R HN 0.657 nan 8.270 nan 0.000 0.458 67 F N 4.922 124.747 119.950 -0.208 0.000 2.405 67 F HA 0.158 4.686 4.527 0.001 0.000 0.358 67 F C 1.147 176.860 175.800 -0.145 0.000 1.151 67 F CA -0.451 57.416 58.000 -0.223 0.000 1.161 67 F CB 1.307 40.202 39.000 -0.176 0.000 1.245 67 F HN 0.295 nan 8.300 nan 0.000 0.545 68 V N 2.228 122.112 119.914 -0.049 0.000 2.446 68 V HA 0.194 4.315 4.120 0.002 0.000 0.244 68 V C 1.051 177.152 176.094 0.012 0.000 1.039 68 V CA 1.089 63.369 62.300 -0.033 0.000 1.045 68 V CB -0.426 31.353 31.823 -0.073 0.000 0.681 68 V HN 0.733 nan 8.190 nan 0.000 0.459 69 A N -0.264 122.574 122.820 0.031 0.000 2.594 69 A HA 0.763 5.084 4.320 0.002 0.000 0.295 69 A C -3.097 174.546 177.584 0.098 0.000 1.071 69 A CA -1.281 50.788 52.037 0.053 0.000 0.685 69 A CB 1.283 20.304 19.000 0.035 0.000 1.285 69 A HN 0.093 nan 8.150 nan 0.000 0.405 70 P HA 0.459 nan 4.420 nan 0.000 0.274 70 P C -0.417 176.972 177.300 0.149 0.000 1.237 70 P CA -0.023 63.163 63.100 0.144 0.000 0.793 70 P CB 1.118 32.873 31.700 0.092 0.000 0.977 71 S N 1.209 117.021 115.700 0.187 0.000 2.568 71 S HA 0.624 5.095 4.470 0.002 0.000 0.302 71 S C -0.157 174.478 174.600 0.059 0.000 1.082 71 S CA -0.779 57.503 58.200 0.137 0.000 1.009 71 S CB 1.599 64.924 63.200 0.208 0.000 1.069 71 S HN 0.324 nan 8.310 nan 0.000 0.500 72 R N 0.525 121.052 120.500 0.045 0.000 2.807 72 R HA 0.453 4.794 4.340 0.002 0.000 0.276 72 R C -1.145 175.176 176.300 0.035 0.000 0.979 72 R CA -1.108 55.010 56.100 0.030 0.000 0.928 72 R CB 1.111 31.430 30.300 0.032 0.000 1.191 72 R HN 0.479 nan 8.270 nan 0.000 0.471 73 L N 1.727 122.971 121.223 0.035 0.000 2.678 73 L HA 0.017 4.358 4.340 0.002 0.000 0.285 73 L C 1.095 178.000 176.870 0.059 0.000 1.233 73 L CA 2.371 57.246 54.840 0.058 0.000 0.920 73 L CB 0.059 42.159 42.059 0.068 0.000 1.176 73 L HN 0.968 nan 8.230 nan 0.000 0.495 74 G N 2.484 111.323 108.800 0.065 0.000 2.195 74 G HA2 -0.237 3.724 3.960 0.002 0.000 0.246 74 G HA3 -0.237 3.724 3.960 0.002 0.000 0.246 74 G C 0.307 175.229 174.900 0.037 0.000 0.984 74 G CA 0.263 45.393 45.100 0.050 0.000 0.633 74 G HN 0.677 nan 8.290 nan 0.000 0.525 75 E N 1.045 121.267 120.200 0.036 0.000 2.373 75 E HA 0.430 4.781 4.350 0.002 0.000 0.267 75 E C -0.181 176.428 176.600 0.015 0.000 1.032 75 E CA 0.281 56.696 56.400 0.025 0.000 0.889 75 E CB 0.653 30.371 29.700 0.030 0.000 0.984 75 E HN 0.134 nan 8.360 nan 0.000 0.425 76 T N 3.564 118.117 114.554 -0.000 0.000 2.744 76 T HA 0.342 4.693 4.350 0.002 0.000 0.291 76 T C 0.002 174.676 174.700 -0.043 0.000 0.957 76 T CA -0.511 61.575 62.100 -0.023 0.000 1.002 76 T CB 0.240 69.092 68.868 -0.027 0.000 0.919 76 T HN 0.196 nan 8.240 nan 0.000 0.468 77 L N 2.726 123.901 121.223 -0.081 0.000 2.334 77 L HA 0.549 4.890 4.340 0.002 0.000 0.275 77 L C 0.509 177.255 176.870 -0.206 0.000 1.036 77 L CA -0.917 53.852 54.840 -0.119 0.000 0.807 77 L CB 1.428 43.408 42.059 -0.132 0.000 1.231 77 L HN 0.504 nan 8.230 nan 0.000 0.438 78 T N 1.829 116.266 114.554 -0.195 0.000 2.794 78 T HA 0.461 4.812 4.350 0.002 0.000 0.280 78 T C -0.192 174.301 174.700 -0.344 0.000 0.987 78 T CA -0.628 61.332 62.100 -0.234 0.000 0.993 78 T CB 1.003 69.790 68.868 -0.136 0.000 0.939 78 T HN 0.432 nan 8.240 nan 0.000 0.449 79 R N 2.476 122.658 120.500 -0.532 0.000 2.393 79 R HA 0.501 4.842 4.340 0.002 0.000 0.310 79 R C -0.375 175.664 176.300 -0.436 0.000 0.968 79 R CA -0.663 54.956 56.100 -0.802 0.000 0.867 79 R CB 1.629 30.872 30.300 -1.761 0.000 1.124 79 R HN 0.629 nan 8.270 nan 0.000 0.450 80 E N 3.038 123.193 120.200 -0.075 0.000 2.256 80 E HA 0.319 4.670 4.350 0.002 0.000 0.268 80 E C -1.353 175.448 176.600 0.335 0.000 0.877 80 E CA -0.740 55.773 56.400 0.188 0.000 0.757 80 E CB 2.822 32.572 29.700 0.082 0.000 1.183 80 E HN 0.267 nan 8.360 nan 0.000 0.418 81 L N 2.860 124.285 121.223 0.336 0.000 2.346 81 L HA 0.611 4.952 4.340 0.002 0.000 0.276 81 L C -1.040 175.814 176.870 -0.026 0.000 1.006 81 L CA -0.465 54.412 54.840 0.061 0.000 0.817 81 L CB 1.141 42.994 42.059 -0.344 0.000 1.272 81 L HN 0.487 nan 8.230 nan 0.000 0.421 82 R N 3.037 123.507 120.500 -0.049 0.000 2.854 82 R HA 0.686 5.027 4.340 0.002 0.000 0.271 82 R C -1.501 174.776 176.300 -0.037 0.000 0.994 82 R CA -0.976 55.134 56.100 0.017 0.000 0.945 82 R CB 2.480 32.814 30.300 0.056 0.000 1.194 82 R HN 0.396 nan 8.270 nan 0.000 0.476 83 V N 2.249 122.205 119.914 0.069 0.000 2.394 83 V HA 0.119 4.240 4.120 0.002 0.000 0.282 83 V C 0.932 177.088 176.094 0.103 0.000 1.031 83 V CA -0.281 62.080 62.300 0.101 0.000 0.881 83 V CB 1.628 33.580 31.823 0.215 0.000 0.982 83 V HN 0.652 nan 8.190 nan 0.000 0.451 84 V N 3.531 123.500 119.914 0.092 0.000 2.599 84 V HA 0.176 4.297 4.120 0.002 0.000 0.245 84 V C 0.666 176.812 176.094 0.087 0.000 1.046 84 V CA 1.140 63.486 62.300 0.076 0.000 1.065 84 V CB -0.104 31.754 31.823 0.058 0.000 0.703 84 V HN 0.850 nan 8.190 nan 0.000 0.464 85 K N -0.155 120.314 120.400 0.114 0.000 2.557 85 K HA 0.562 4.883 4.320 0.002 0.000 0.261 85 K C -2.329 174.367 176.600 0.161 0.000 0.932 85 K CA -0.607 55.747 56.287 0.112 0.000 0.829 85 K CB 2.306 34.859 32.500 0.088 0.000 1.358 85 K HN 0.030 nan 8.250 nan 0.000 0.430 86 L N 2.770 124.079 121.223 0.144 0.000 2.482 86 L HA 0.649 4.990 4.340 0.002 0.000 0.269 86 L C -0.520 176.426 176.870 0.127 0.000 0.967 86 L CA 0.083 55.025 54.840 0.169 0.000 0.851 86 L CB 1.641 43.785 42.059 0.141 0.000 1.242 86 L HN 0.736 nan 8.230 nan 0.000 0.404 87 G N 2.274 111.161 108.800 0.145 0.000 2.782 87 G HA2 0.318 4.279 3.960 0.002 0.000 0.201 87 G HA3 0.318 4.279 3.960 0.002 0.000 0.201 87 G C -0.064 174.895 174.900 0.098 0.000 1.374 87 G CA -0.075 45.089 45.100 0.105 0.000 1.039 87 G HN 0.508 nan 8.290 nan 0.000 0.576 88 Q N -0.870 118.979 119.800 0.081 0.000 2.250 88 Q HA 0.064 4.405 4.340 0.002 0.000 0.200 88 Q C 2.287 178.340 176.000 0.089 0.000 0.941 88 Q CA 1.387 57.228 55.803 0.063 0.000 0.872 88 Q CB 0.444 29.207 28.738 0.041 0.000 0.965 88 Q HN 0.458 nan 8.270 nan 0.000 0.480 89 S N -0.985 114.788 115.700 0.121 0.000 2.665 89 S HA 0.121 4.592 4.470 0.002 0.000 0.240 89 S C 0.844 175.597 174.600 0.255 0.000 1.081 89 S CA -0.100 58.195 58.200 0.158 0.000 0.887 89 S CB 0.267 63.530 63.200 0.105 0.000 0.805 89 S HN 0.157 nan 8.310 nan 0.000 0.486 90 S N 0.854 116.680 115.700 0.209 0.000 2.616 90 S HA 0.703 5.174 4.470 0.002 0.000 0.277 90 S C -0.916 173.889 174.600 0.343 0.000 1.234 90 S CA -0.646 57.665 58.200 0.185 0.000 1.028 90 S CB 0.410 63.658 63.200 0.081 0.000 0.988 90 S HN 0.459 nan 8.310 nan 0.000 0.522 91 F N -0.184 119.838 119.950 0.120 0.000 2.641 91 F HA 0.638 5.166 4.527 0.002 0.000 0.308 91 F C -0.857 175.020 175.800 0.128 0.000 1.105 91 F CA -0.839 57.243 58.000 0.136 0.000 0.964 91 F CB 1.092 40.208 39.000 0.192 0.000 1.294 91 F HN 0.313 nan 8.300 nan 0.000 0.442 92 T N 3.066 117.748 114.554 0.213 0.000 2.812 92 T HA 0.656 5.007 4.350 0.002 0.000 0.282 92 T C -0.543 174.241 174.700 0.139 0.000 0.990 92 T CA -0.649 61.510 62.100 0.098 0.000 0.960 92 T CB 1.498 70.403 68.868 0.062 0.000 0.948 92 T HN 0.923 nan 8.240 nan 0.000 0.438 93 V N 1.484 121.450 119.914 0.087 0.000 2.919 93 V HA 0.750 4.871 4.120 0.002 0.000 0.316 93 V C -0.725 175.373 176.094 0.006 0.000 1.077 93 V CA -1.042 61.274 62.300 0.026 0.000 0.977 93 V CB 2.001 33.791 31.823 -0.055 0.000 1.039 93 V HN 0.868 nan 8.190 nan 0.000 0.441 94 Q N 1.550 121.343 119.800 -0.012 0.000 2.330 94 Q HA 0.721 5.062 4.340 0.002 0.000 0.269 94 Q C -2.066 173.942 176.000 0.014 0.000 1.022 94 Q CA -0.591 55.209 55.803 -0.005 0.000 0.796 94 Q CB 2.342 31.078 28.738 -0.004 0.000 1.271 94 Q HN 0.808 nan 8.270 nan 0.000 0.450 95 V N 4.311 124.243 119.914 0.030 0.000 2.540 95 V HA 0.587 4.708 4.120 0.002 0.000 0.302 95 V C -0.606 175.510 176.094 0.036 0.000 1.035 95 V CA -0.711 61.661 62.300 0.120 0.000 0.873 95 V CB 2.006 33.977 31.823 0.247 0.000 0.992 95 V HN 0.773 nan 8.190 nan 0.000 0.428 96 R N 3.166 123.724 120.500 0.096 0.000 2.670 96 R HA 0.707 5.048 4.340 0.002 0.000 0.289 96 R C -1.372 175.067 176.300 0.231 0.000 0.965 96 R CA -0.450 55.678 56.100 0.047 0.000 0.899 96 R CB 1.983 32.289 30.300 0.009 0.000 1.173 96 R HN 0.477 nan 8.270 nan 0.000 0.456 100 P HA 0.101 nan 4.420 nan 0.000 0.226 100 P C 0.040 177.337 177.300 -0.006 0.000 1.153 100 P CA 0.974 64.069 63.100 -0.008 0.000 0.777 100 P CB 0.371 32.069 31.700 -0.003 0.000 0.794 101 D N -0.661 119.738 120.400 -0.001 0.000 2.525 101 D HA 0.134 4.775 4.640 0.002 0.000 0.229 101 D C 0.191 176.490 176.300 -0.002 0.000 1.202 101 D CA -0.180 53.819 54.000 -0.001 0.000 0.828 101 D CB 0.253 41.054 40.800 0.002 0.000 1.008 101 D HN -0.087 nan 8.370 nan 0.000 0.493 102 S N -0.935 114.762 115.700 -0.005 0.000 3.018 102 S HA -0.127 4.344 4.470 0.002 0.000 0.274 102 S C 1.027 175.624 174.600 -0.005 0.000 1.300 102 S CA 0.566 58.761 58.200 -0.007 0.000 1.179 102 S CB -1.481 61.714 63.200 -0.008 0.000 1.427 102 S HN 0.561 nan 8.310 nan 0.000 0.668 103 G N 0.735 109.535 108.800 0.000 0.000 2.406 103 G HA2 0.463 4.424 3.960 0.002 0.000 0.251 103 G HA3 0.463 4.424 3.960 0.002 0.000 0.251 103 G C -0.205 174.695 174.900 -0.000 0.000 1.271 103 G CA -0.451 44.649 45.100 0.001 0.000 0.859 103 G HN 0.404 nan 8.290 nan 0.000 0.540 104 L N 2.305 123.521 121.223 -0.012 0.000 2.455 104 L HA 0.309 4.650 4.340 0.002 0.000 0.272 104 L C 1.355 178.208 176.870 -0.027 0.000 1.174 104 L CA -0.006 54.819 54.840 -0.025 0.000 0.869 104 L CB 0.783 42.814 42.059 -0.046 0.000 1.130 104 L HN 0.518 nan 8.230 nan 0.000 0.474 105 R N 4.324 124.806 120.500 -0.029 0.000 2.142 105 R HA 0.394 4.735 4.340 0.002 0.000 0.204 105 R C -0.434 175.755 176.300 -0.185 0.000 1.059 105 R CA 0.288 56.367 56.100 -0.035 0.000 1.055 105 R CB -0.221 30.116 30.300 0.061 0.000 0.976 105 R HN 0.615 nan 8.270 nan 0.000 0.483 106 L N 0.758 121.806 121.223 -0.292 0.000 2.482 106 L HA 0.398 4.739 4.340 0.002 0.000 0.263 106 L C -1.624 174.973 176.870 -0.455 0.000 0.957 106 L CA -0.536 53.962 54.840 -0.570 0.000 0.836 106 L CB 2.722 44.169 42.059 -1.021 0.000 1.324 106 L HN -0.019 nan 8.230 nan 0.000 0.406 107 E N 3.447 123.368 120.200 -0.466 0.000 2.246 107 E HA 0.637 4.988 4.350 0.002 0.000 0.266 107 E C -2.030 174.339 176.600 -0.385 0.000 0.880 107 E CA -0.647 55.547 56.400 -0.343 0.000 0.762 107 E CB 2.403 31.959 29.700 -0.240 0.000 1.180 107 E HN 0.422 nan 8.360 nan 0.000 0.416 108 V N 3.151 122.893 119.914 -0.287 0.000 2.656 108 V HA 0.464 4.585 4.120 0.002 0.000 0.307 108 V C -0.487 175.548 176.094 -0.099 0.000 1.051 108 V CA -0.638 61.537 62.300 -0.209 0.000 0.893 108 V CB 2.254 33.975 31.823 -0.171 0.000 0.999 108 V HN 0.765 nan 8.190 nan 0.000 0.426 109 T N 4.639 119.159 114.554 -0.056 0.000 2.792 109 T HA 0.537 4.888 4.350 0.002 0.000 0.280 109 T C -0.731 173.983 174.700 0.024 0.000 0.990 109 T CA -0.388 61.709 62.100 -0.004 0.000 0.960 109 T CB 1.280 70.156 68.868 0.013 0.000 0.939 109 T HN 0.713 nan 8.240 nan 0.000 0.439 110 Q N 2.530 122.342 119.800 0.019 0.000 2.285 110 Q HA 0.467 4.808 4.340 0.002 0.000 0.269 110 Q C -1.094 174.887 176.000 -0.032 0.000 1.030 110 Q CA -0.832 54.976 55.803 0.009 0.000 0.788 110 Q CB 1.763 30.524 28.738 0.039 0.000 1.266 110 Q HN 0.543 nan 8.270 nan 0.000 0.438 111 R N 4.009 124.471 120.500 -0.063 0.000 2.255 111 R HA 0.505 4.846 4.340 0.002 0.000 0.326 111 R C -1.402 174.771 176.300 -0.211 0.000 0.986 111 R CA -0.304 55.721 56.100 -0.126 0.000 0.847 111 R CB 0.558 30.814 30.300 -0.074 0.000 1.111 111 R HN 0.490 nan 8.270 nan 0.000 0.452 112 L N 4.257 125.209 121.223 -0.452 0.000 2.319 112 L HA 0.593 4.934 4.340 0.002 0.000 0.267 112 L C -0.699 175.887 176.870 -0.474 0.000 1.011 112 L CA -0.973 53.552 54.840 -0.525 0.000 0.818 112 L CB 1.964 43.563 42.059 -0.766 0.000 1.316 112 L HN 0.420 nan 8.230 nan 0.000 0.432 113 V N -2.027 117.773 119.914 -0.190 0.000 2.638 113 V HA 0.530 4.651 4.120 0.002 0.000 0.306 113 V C -0.428 175.723 176.094 0.095 0.000 1.052 113 V CA -0.903 61.392 62.300 -0.008 0.000 0.885 113 V CB 1.302 33.121 31.823 -0.007 0.000 0.999 113 V HN 0.919 nan 8.190 nan 0.000 0.424 114 C N 6.251 125.681 119.300 0.216 0.000 2.585 114 C HA 0.779 5.240 4.460 0.002 0.000 0.406 114 C C 0.420 175.475 174.990 0.108 0.000 1.312 114 C CA 0.651 59.795 59.018 0.209 0.000 1.924 114 C CB -0.574 27.340 27.740 0.290 0.000 2.578 114 C HN 1.453 nan 8.230 nan 0.000 0.580 115 V N 3.136 123.084 119.914 0.056 0.000 3.078 115 V HA 0.603 4.724 4.120 0.002 0.000 0.311 115 V C -0.794 175.309 176.094 0.014 0.000 1.138 115 V CA -0.726 61.591 62.300 0.027 0.000 1.007 115 V CB 1.959 33.783 31.823 0.003 0.000 1.045 115 V HN 0.769 nan 8.190 nan 0.000 0.432 116 D N 1.652 122.061 120.400 0.016 0.000 2.280 116 D HA 0.491 5.132 4.640 0.002 0.000 0.243 116 D C 1.290 177.588 176.300 -0.003 0.000 1.129 116 D CA 0.501 54.507 54.000 0.010 0.000 0.848 116 D CB 1.792 42.601 40.800 0.016 0.000 1.107 116 D HN 0.985 nan 8.370 nan 0.000 0.471 117 T N -1.017 113.530 114.554 -0.011 0.000 3.148 117 T HA 0.106 4.457 4.350 0.002 0.000 0.253 117 T C 0.647 175.347 174.700 -0.001 0.000 1.134 117 T CA 0.178 62.273 62.100 -0.007 0.000 1.051 117 T CB -0.106 68.760 68.868 -0.003 0.000 0.959 117 T HN 0.306 nan 8.240 nan 0.000 0.525 118 D N 0.321 120.721 120.400 0.001 0.000 2.434 118 D HA 0.633 5.274 4.640 0.002 0.000 0.275 118 D C 0.073 176.376 176.300 0.004 0.000 1.172 118 D CA -0.348 53.654 54.000 0.003 0.000 0.916 118 D CB 0.140 40.943 40.800 0.005 0.000 1.041 118 D HN 0.773 nan 8.370 nan 0.000 0.501 119 K N 0.818 121.220 120.400 0.003 0.000 2.303 119 K HA 0.823 5.144 4.320 0.002 0.000 0.233 119 K C 0.367 176.967 176.600 0.001 0.000 1.046 119 K CA -0.591 55.696 56.287 0.001 0.000 0.895 119 K CB 0.471 32.971 32.500 0.000 0.000 1.220 119 K HN 0.443 nan 8.250 nan 0.000 0.470 120 I N 1.170 121.740 120.570 -0.001 0.000 2.845 120 I HA 0.350 4.521 4.170 0.002 0.000 0.296 120 I C 0.592 176.710 176.117 0.001 0.000 1.216 120 I CA 0.624 61.922 61.300 -0.002 0.000 1.438 120 I CB -0.265 37.732 38.000 -0.006 0.000 1.342 120 I HN 0.871 nan 8.210 nan 0.000 0.577 121 A N 8.000 130.823 122.820 0.004 0.000 2.572 121 A HA 0.587 4.908 4.320 0.002 0.000 0.303 121 A C -2.892 174.701 177.584 0.015 0.000 1.059 121 A CA -0.964 51.078 52.037 0.008 0.000 0.788 121 A CB 1.135 20.140 19.000 0.008 0.000 1.282 121 A HN 0.427 nan 8.150 nan 0.000 0.397 122 P HA 0.506 nan 4.420 nan 0.000 0.269 122 P C -0.474 176.847 177.300 0.036 0.000 1.215 122 P CA 0.052 63.171 63.100 0.031 0.000 0.780 122 P CB 0.493 32.211 31.700 0.030 0.000 0.898 123 R N 1.616 122.147 120.500 0.052 0.000 2.774 123 R HA 0.674 5.015 4.340 0.002 0.000 0.272 123 R C -2.994 173.345 176.300 0.064 0.000 1.000 123 R CA -2.444 53.685 56.100 0.049 0.000 0.906 123 R CB 0.507 30.836 30.300 0.049 0.000 1.227 123 R HN 0.162 nan 8.270 nan 0.000 0.468 124 P HA 0.066 nan 4.420 nan 0.000 0.271 124 P C -0.280 177.040 177.300 0.033 0.000 1.218 124 P CA -0.321 62.802 63.100 0.038 0.000 0.780 124 P CB 0.664 32.368 31.700 0.007 0.000 0.901 125 L N 3.905 125.155 121.223 0.045 0.000 2.506 125 L HA 0.078 4.419 4.340 0.002 0.000 0.281 125 L C -1.698 175.080 176.870 -0.152 0.000 1.228 125 L CA -1.403 53.432 54.840 -0.009 0.000 0.850 125 L CB -0.907 41.148 42.059 -0.007 0.000 1.110 125 L HN 0.268 nan 8.230 nan 0.000 0.496 126 P HA -0.040 nan 4.420 nan 0.000 0.265 126 P C -0.072 177.063 177.300 -0.275 0.000 1.187 126 P CA -0.046 62.813 63.100 -0.403 0.000 0.766 126 P CB 0.477 31.724 31.700 -0.754 0.000 0.820 127 D N 4.121 124.398 120.400 -0.204 0.000 2.116 127 D HA -0.148 4.493 4.640 0.002 0.000 0.193 127 D C -0.727 175.479 176.300 -0.157 0.000 0.998 127 D CA 2.044 55.956 54.000 -0.148 0.000 0.836 127 D CB -1.735 38.998 40.800 -0.112 0.000 0.951 127 D HN 0.405 nan 8.370 nan 0.000 0.449 128 P HA -0.042 nan 4.420 nan 0.000 0.221 128 P C 1.813 178.997 177.300 -0.195 0.000 1.150 128 P CA 0.485 63.485 63.100 -0.166 0.000 0.800 128 P CB 0.140 31.738 31.700 -0.170 0.000 0.787 129 V N 0.202 119.961 119.914 -0.258 0.000 2.307 129 V HA -0.192 3.929 4.120 0.002 0.000 0.245 129 V C 2.732 178.667 176.094 -0.265 0.000 1.045 129 V CA 1.692 63.819 62.300 -0.288 0.000 1.024 129 V CB -0.965 30.682 31.823 -0.294 0.000 0.651 129 V HN 0.046 nan 8.190 nan 0.000 0.449 130 R N -0.109 120.270 120.500 -0.202 0.000 2.083 130 R HA -0.229 4.112 4.340 0.002 0.000 0.237 130 R C 2.425 178.664 176.300 -0.103 0.000 1.137 130 R CA 2.068 58.084 56.100 -0.141 0.000 0.951 130 R CB -0.251 29.997 30.300 -0.088 0.000 0.851 130 R HN 0.622 nan 8.270 nan 0.000 0.434 131 Q N 0.051 119.792 119.800 -0.099 0.000 2.096 131 Q HA -0.087 4.254 4.340 0.002 0.000 0.204 131 Q C 1.100 177.068 176.000 -0.054 0.000 0.982 131 Q CA 1.175 56.939 55.803 -0.066 0.000 0.850 131 Q CB -0.241 28.456 28.738 -0.070 0.000 0.901 131 Q HN 0.363 nan 8.270 nan 0.000 0.422 135 T N -2.481 112.115 114.554 0.070 0.000 3.035 135 T HA -0.014 4.337 4.350 0.002 0.000 0.268 135 T C 1.291 175.917 174.700 -0.125 0.000 1.109 135 T CA 1.797 63.861 62.100 -0.060 0.000 1.119 135 T CB -0.571 68.204 68.868 -0.155 0.000 0.900 135 T HN 0.414 nan 8.240 nan 0.000 0.503 136 Y N 0.770 121.132 120.300 0.104 0.000 2.457 136 Y HA 0.463 5.014 4.550 0.002 0.000 0.263 136 Y C 0.898 176.847 175.900 0.082 0.000 1.164 136 Y CA -0.785 57.388 58.100 0.121 0.000 1.274 136 Y CB 0.338 38.923 38.460 0.207 0.000 1.097 136 Y HN 0.045 nan 8.280 nan 0.000 0.523 137 V N 1.902 121.925 119.914 0.181 0.000 2.470 137 V HA -0.015 4.106 4.120 0.002 0.000 0.276 137 V C -0.225 175.921 176.094 0.086 0.000 1.040 137 V CA -0.100 62.278 62.300 0.131 0.000 1.008 137 V CB 0.784 32.670 31.823 0.106 0.000 0.990 137 V HN 0.116 nan 8.190 nan 0.000 0.477 138 D N 3.743 124.190 120.400 0.079 0.000 2.472 138 D HA 0.181 4.822 4.640 0.002 0.000 0.234 138 D C 1.002 177.329 176.300 0.045 0.000 1.088 138 D CA -0.322 53.710 54.000 0.054 0.000 0.882 138 D CB 1.576 42.407 40.800 0.052 0.000 1.037 138 D HN 0.400 nan 8.370 nan 0.000 0.520 139 E N 1.046 121.269 120.200 0.038 0.000 2.401 139 E HA -0.116 4.235 4.350 0.002 0.000 0.199 139 E C 1.979 178.595 176.600 0.027 0.000 1.023 139 E CA 1.286 57.706 56.400 0.033 0.000 0.859 139 E CB -0.398 29.319 29.700 0.028 0.000 0.780 139 E HN 0.778 nan 8.360 nan 0.000 0.523 140 T N -1.289 113.279 114.554 0.024 0.000 3.055 140 T HA 0.058 4.409 4.350 0.002 0.000 0.265 140 T C 1.898 176.609 174.700 0.019 0.000 1.111 140 T CA 0.549 62.661 62.100 0.019 0.000 1.118 140 T CB -0.252 68.625 68.868 0.015 0.000 0.909 140 T HN 0.291 nan 8.240 nan 0.000 0.501 141 L N 0.535 121.772 121.223 0.024 0.000 2.131 141 L HA 0.330 4.671 4.340 0.002 0.000 0.206 141 L C 2.014 178.897 176.870 0.022 0.000 1.087 141 L CA 0.490 55.343 54.840 0.022 0.000 0.767 141 L CB -0.597 41.479 42.059 0.027 0.000 0.917 141 L HN 0.390 nan 8.230 nan 0.000 0.441 142 A N 0.000 122.836 122.820 0.027 0.000 2.254 142 A HA 0.000 4.321 4.320 0.002 0.000 0.244 142 A CA 0.000 52.053 52.037 0.027 0.000 0.836 142 A CB 0.000 19.020 19.000 0.034 0.000 0.831 142 A HN 0.000 nan 8.150 nan 0.000 0.486