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 2a9k_1_B DATA FIRST_RESID 45 DATA SEQUENCE TYQEFTNIDQ AKAWGNAQYK KYGLSKSEKE AIVSYTKSAS EINGKLRQNK DATA SEQUENCE GVINGFPSNL IKQVELLDKS FNKMKTPENI MLFRGDDPAY LGTEFQNTLL DATA SEQUENCE NSNGTINKTA FEKAKAKFLN KDRLEYGYIS TSLMNVSQFA GRPIITKFKV DATA SEQUENCE AKGSKAGYID PISAFAGQLE MLLPRHSTYH IDDMRLSSDG KQIIITATMM DATA SEQUENCE GTAINPK 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.521 174.700 -0.298 0.000 1.109 45 T CA 0.000 62.020 62.100 -0.133 0.000 1.349 45 T CB 0.000 68.829 68.868 -0.064 0.000 0.612 46 Y N 2.094 122.349 120.300 -0.075 0.000 2.331 46 Y HA 0.549 5.104 4.550 0.008 0.000 0.338 46 Y C 0.551 176.349 175.900 -0.169 0.000 0.992 46 Y CA -0.848 57.187 58.100 -0.107 0.000 1.121 46 Y CB 1.472 39.872 38.460 -0.100 0.000 1.184 46 Y HN 0.520 nan 8.280 nan 0.000 0.469 47 Q N 3.070 122.787 119.800 -0.138 0.000 2.286 47 Q HA 0.014 4.359 4.340 0.008 0.000 0.290 47 Q C -0.793 174.976 176.000 -0.386 0.000 1.049 47 Q CA 0.458 56.051 55.803 -0.350 0.000 0.923 47 Q CB 0.439 28.834 28.738 -0.573 0.000 1.183 47 Q HN 0.715 nan 8.270 nan 0.000 0.383 48 E N 4.429 124.413 120.200 -0.360 0.000 2.255 48 E HA 0.252 4.607 4.350 0.008 0.000 0.256 48 E C -1.295 175.175 176.600 -0.217 0.000 0.887 48 E CA -0.682 55.603 56.400 -0.192 0.000 0.782 48 E CB 0.513 30.219 29.700 0.010 0.000 1.214 48 E HN 0.548 nan 8.360 nan 0.000 0.417 49 F N 2.112 122.070 119.950 0.013 0.000 2.484 49 F HA 0.094 4.625 4.527 0.008 0.000 0.360 49 F C 1.833 177.630 175.800 -0.004 0.000 1.101 49 F CA 0.248 58.236 58.000 -0.019 0.000 1.251 49 F CB 1.405 40.380 39.000 -0.041 0.000 1.132 49 F HN 0.481 nan 8.300 nan 0.000 0.570 50 T N -1.547 113.123 114.554 0.193 0.000 3.044 50 T HA 0.164 4.519 4.350 0.008 0.000 0.260 50 T C 0.126 174.870 174.700 0.074 0.000 1.019 50 T CA -0.326 61.827 62.100 0.089 0.000 0.921 50 T CB -0.277 68.624 68.868 0.055 0.000 1.053 50 T HN 0.541 nan 8.240 nan 0.000 0.533 51 N N 0.241 119.003 118.700 0.103 0.000 2.369 51 N HA 0.302 5.047 4.740 0.008 0.000 0.287 51 N C 0.293 175.815 175.510 0.020 0.000 1.067 51 N CA -0.415 52.666 53.050 0.051 0.000 0.888 51 N CB 1.918 40.435 38.487 0.050 0.000 1.616 51 N HN 0.018 nan 8.380 nan 0.000 0.482 52 I N 1.713 122.286 120.570 0.004 0.000 2.226 52 I HA -0.241 3.934 4.170 0.008 0.000 0.245 52 I C 1.480 177.577 176.117 -0.033 0.000 1.100 52 I CA 1.092 62.387 61.300 -0.009 0.000 1.374 52 I CB -0.004 37.999 38.000 0.005 0.000 1.057 52 I HN 0.550 nan 8.210 nan 0.000 0.413 53 D N 0.183 120.570 120.400 -0.023 0.000 2.144 53 D HA -0.231 4.414 4.640 0.008 0.000 0.200 53 D C 2.055 178.319 176.300 -0.061 0.000 0.978 53 D CA 1.129 55.112 54.000 -0.028 0.000 0.833 53 D CB -0.258 40.536 40.800 -0.010 0.000 0.961 53 D HN 0.461 nan 8.370 nan 0.000 0.470 54 Q N 0.547 120.307 119.800 -0.067 0.000 2.084 54 Q HA -0.126 4.219 4.340 0.008 0.000 0.202 54 Q C 2.075 177.848 176.000 -0.378 0.000 0.978 54 Q CA 1.478 57.220 55.803 -0.102 0.000 0.844 54 Q CB -0.004 28.748 28.738 0.023 0.000 0.898 54 Q HN 0.170 nan 8.270 nan 0.000 0.426 55 A N 1.177 123.669 122.820 -0.547 0.000 1.877 55 A HA -0.213 4.112 4.320 0.008 0.000 0.216 55 A C 1.979 179.303 177.584 -0.432 0.000 1.186 55 A CA 1.727 53.226 52.037 -0.897 0.000 0.620 55 A CB -0.416 18.313 19.000 -0.452 0.000 0.822 55 A HN 0.346 nan 8.150 nan 0.000 0.443 56 K N -0.336 119.945 120.400 -0.199 0.000 2.063 56 K HA -0.097 4.228 4.320 0.008 0.000 0.208 56 K C 2.318 178.825 176.600 -0.155 0.000 1.048 56 K CA 1.157 57.385 56.287 -0.099 0.000 0.928 56 K CB -0.349 32.150 32.500 -0.001 0.000 0.713 56 K HN 0.455 nan 8.250 nan 0.000 0.442 57 A N 0.740 123.484 122.820 -0.126 0.000 1.877 57 A HA -0.204 4.120 4.320 0.008 0.000 0.216 57 A C 1.952 179.483 177.584 -0.089 0.000 1.186 57 A CA 1.398 53.386 52.037 -0.082 0.000 0.620 57 A CB -0.923 18.056 19.000 -0.034 0.000 0.822 57 A HN 0.599 nan 8.150 nan 0.000 0.443 58 W N 0.574 121.689 121.300 -0.308 0.000 2.355 58 W HA -0.049 4.616 4.660 0.008 0.000 0.309 58 W C 2.280 178.597 176.519 -0.337 0.000 1.206 58 W CA 2.183 59.383 57.345 -0.242 0.000 1.284 58 W CB -0.549 28.780 29.460 -0.219 0.000 1.145 58 W HN 0.274 nan 8.180 nan 0.000 0.502 59 G N 0.137 108.698 108.800 -0.399 0.000 2.459 59 G HA2 -0.376 3.589 3.960 0.008 0.000 0.217 59 G HA3 -0.376 3.589 3.960 0.008 0.000 0.217 59 G C 1.244 175.703 174.900 -0.736 0.000 1.183 59 G CA 1.411 45.783 45.100 -1.214 0.000 0.776 59 G HN 0.453 nan 8.290 nan 0.000 0.552 60 N N 0.916 119.378 118.700 -0.396 0.000 2.149 60 N HA -0.091 4.654 4.740 0.008 0.000 0.188 60 N C 2.506 177.919 175.510 -0.162 0.000 1.019 60 N CA 0.871 53.854 53.050 -0.112 0.000 0.857 60 N CB -0.177 38.277 38.487 -0.056 0.000 0.997 60 N HN 0.370 nan 8.380 nan 0.000 0.426 61 A N 0.931 123.597 122.820 -0.257 0.000 1.972 61 A HA -0.174 4.151 4.320 0.008 0.000 0.219 61 A C 2.106 179.476 177.584 -0.356 0.000 1.169 61 A CA 1.201 53.078 52.037 -0.267 0.000 0.635 61 A CB -0.170 18.669 19.000 -0.268 0.000 0.810 61 A HN 0.187 nan 8.150 nan 0.000 0.446 62 Q N -1.588 117.911 119.800 -0.502 0.000 2.062 62 Q HA -0.114 4.231 4.340 0.008 0.000 0.196 62 Q C 1.958 177.452 176.000 -0.845 0.000 0.967 62 Q CA 1.656 57.137 55.803 -0.536 0.000 0.832 62 Q CB -0.929 27.506 28.738 -0.505 0.000 0.899 62 Q HN 0.809 nan 8.270 nan 0.000 0.442 63 Y N 2.194 121.982 120.300 -0.854 0.000 2.165 63 Y HA -0.249 4.306 4.550 0.008 0.000 0.286 63 Y C 2.322 177.839 175.900 -0.639 0.000 1.155 63 Y CA 1.927 59.435 58.100 -0.987 0.000 1.164 63 Y CB -0.004 38.302 38.460 -0.256 0.000 0.978 63 Y HN 0.043 nan 8.280 nan 0.000 0.513 64 K N 0.295 120.497 120.400 -0.331 0.000 2.218 64 K HA -0.222 4.103 4.320 0.008 0.000 0.205 64 K C 1.549 177.982 176.600 -0.279 0.000 1.046 64 K CA 1.870 58.020 56.287 -0.229 0.000 0.933 64 K CB -0.071 32.353 32.500 -0.126 0.000 0.728 64 K HN 0.355 nan 8.250 nan 0.000 0.454 65 K N -1.015 119.185 120.400 -0.333 0.000 2.379 65 K HA -0.001 4.324 4.320 0.008 0.000 0.194 65 K C 1.476 178.029 176.600 -0.078 0.000 1.031 65 K CA 0.085 56.266 56.287 -0.176 0.000 1.037 65 K CB 0.190 32.619 32.500 -0.119 0.000 0.824 65 K HN 0.060 nan 8.250 nan 0.000 0.516 66 Y N 0.995 121.146 120.300 -0.249 0.000 2.181 66 Y HA -0.040 4.515 4.550 0.009 0.000 0.288 66 Y C 1.768 177.548 175.900 -0.201 0.000 1.146 66 Y CA 0.914 58.872 58.100 -0.237 0.000 1.164 66 Y CB -0.987 37.272 38.460 -0.335 0.000 0.982 66 Y HN 0.240 nan 8.280 nan 0.000 0.515 67 G N 0.760 109.517 108.800 -0.072 0.000 2.314 67 G HA2 -0.289 3.675 3.960 0.008 0.000 0.292 67 G HA3 -0.289 3.675 3.960 0.008 0.000 0.292 67 G C -0.084 174.783 174.900 -0.056 0.000 1.059 67 G CA 0.155 45.213 45.100 -0.069 0.000 0.982 67 G HN 0.286 nan 8.290 nan 0.000 0.505 68 L N 0.724 121.905 121.223 -0.071 0.000 2.461 68 L HA 0.388 4.733 4.340 0.008 0.000 0.272 68 L C 1.592 178.443 176.870 -0.032 0.000 1.197 68 L CA 0.214 55.022 54.840 -0.053 0.000 0.836 68 L CB 0.732 42.767 42.059 -0.040 0.000 1.105 68 L HN 0.561 nan 8.230 nan 0.000 0.477 69 S N 1.636 117.319 115.700 -0.028 0.000 2.624 69 S HA 0.129 4.604 4.470 0.008 0.000 0.263 69 S C 0.908 175.505 174.600 -0.006 0.000 1.287 69 S CA -0.539 57.652 58.200 -0.016 0.000 0.990 69 S CB 1.239 64.429 63.200 -0.016 0.000 0.950 69 S HN 0.701 nan 8.310 nan 0.000 0.561 70 K N 0.698 121.098 120.400 -0.001 0.000 2.032 70 K HA -0.156 4.169 4.320 0.008 0.000 0.209 70 K C 2.332 178.934 176.600 0.003 0.000 1.048 70 K CA 1.918 58.208 56.287 0.005 0.000 0.927 70 K CB -0.663 31.840 32.500 0.004 0.000 0.712 70 K HN 0.795 nan 8.250 nan 0.000 0.441 71 S N 0.121 115.821 115.700 -0.001 0.000 2.402 71 S HA -0.134 4.341 4.470 0.008 0.000 0.229 71 S C 1.750 176.345 174.600 -0.007 0.000 1.021 71 S CA 1.096 59.295 58.200 -0.001 0.000 0.974 71 S CB -0.233 62.968 63.200 0.002 0.000 0.800 71 S HN 0.385 nan 8.310 nan 0.000 0.484 72 E N 1.604 121.793 120.200 -0.018 0.000 2.047 72 E HA -0.095 4.260 4.350 0.008 0.000 0.191 72 E C 2.205 178.785 176.600 -0.033 0.000 0.987 72 E CA 1.185 57.561 56.400 -0.039 0.000 0.799 72 E CB -0.115 29.549 29.700 -0.059 0.000 0.752 72 E HN 0.576 nan 8.360 nan 0.000 0.449 73 K N 0.850 121.247 120.400 -0.004 0.000 2.063 73 K HA -0.188 4.137 4.320 0.008 0.000 0.208 73 K C 2.095 178.702 176.600 0.011 0.000 1.048 73 K CA 1.416 57.716 56.287 0.022 0.000 0.928 73 K CB -0.080 32.450 32.500 0.050 0.000 0.713 73 K HN 0.124 nan 8.250 nan 0.000 0.442 74 E N 0.424 120.628 120.200 0.006 0.000 2.110 74 E HA -0.196 4.159 4.350 0.008 0.000 0.193 74 E C 2.046 178.651 176.600 0.008 0.000 0.988 74 E CA 1.081 57.485 56.400 0.006 0.000 0.804 74 E CB -0.109 29.595 29.700 0.006 0.000 0.745 74 E HN 0.357 nan 8.360 nan 0.000 0.458 75 A N 0.929 123.750 122.820 0.001 0.000 1.930 75 A HA -0.149 4.176 4.320 0.008 0.000 0.217 75 A C 2.136 179.725 177.584 0.008 0.000 1.175 75 A CA 0.976 53.016 52.037 0.004 0.000 0.627 75 A CB -0.444 18.548 19.000 -0.014 0.000 0.815 75 A HN 0.132 nan 8.150 nan 0.000 0.443 76 I N -0.594 119.964 120.570 -0.019 0.000 2.252 76 I HA -0.184 3.990 4.170 0.008 0.000 0.245 76 I C 2.344 178.500 176.117 0.065 0.000 1.102 76 I CA 0.916 62.210 61.300 -0.011 0.000 1.385 76 I CB -0.270 37.700 38.000 -0.052 0.000 1.064 76 I HN 0.144 nan 8.210 nan 0.000 0.414 77 V N 0.053 119.987 119.914 0.034 0.000 2.287 77 V HA -0.336 3.789 4.120 0.008 0.000 0.248 77 V C 2.624 178.737 176.094 0.033 0.000 1.053 77 V CA 2.343 64.655 62.300 0.021 0.000 1.027 77 V CB -0.746 31.072 31.823 -0.008 0.000 0.646 77 V HN 0.499 nan 8.190 nan 0.000 0.447 78 S N -1.132 114.590 115.700 0.037 0.000 2.383 78 S HA -0.288 4.187 4.470 0.008 0.000 0.229 78 S C 2.015 176.648 174.600 0.056 0.000 1.030 78 S CA 2.044 60.265 58.200 0.035 0.000 1.002 78 S CB -0.546 62.675 63.200 0.034 0.000 0.829 78 S HN 0.679 nan 8.310 nan 0.000 0.467 79 Y N 2.634 122.921 120.300 -0.021 0.000 2.128 79 Y HA -0.198 4.356 4.550 0.007 0.000 0.284 79 Y C 2.683 178.605 175.900 0.036 0.000 1.154 79 Y CA 2.539 60.626 58.100 -0.022 0.000 1.149 79 Y CB -1.087 37.310 38.460 -0.105 0.000 0.976 79 Y HN 0.508 nan 8.280 nan 0.000 0.505 80 T N -2.208 112.405 114.554 0.098 0.000 2.929 80 T HA -0.149 4.205 4.350 0.008 0.000 0.271 80 T C 1.562 176.368 174.700 0.176 0.000 1.085 80 T CA 1.619 63.792 62.100 0.123 0.000 1.125 80 T CB -0.313 68.693 68.868 0.230 0.000 0.874 80 T HN 0.391 nan 8.240 nan 0.000 0.494 81 K N 0.614 121.065 120.400 0.084 0.000 2.361 81 K HA 0.238 4.563 4.320 0.008 0.000 0.196 81 K C 1.233 177.855 176.600 0.038 0.000 1.039 81 K CA 0.532 56.889 56.287 0.117 0.000 1.001 81 K CB 0.409 32.925 32.500 0.027 0.000 0.795 81 K HN 0.220 nan 8.250 nan 0.000 0.495 82 S N -0.420 115.233 115.700 -0.078 0.000 3.009 82 S HA 0.235 4.710 4.470 0.008 0.000 0.254 82 S C 0.999 175.487 174.600 -0.187 0.000 1.004 82 S CA -0.110 58.035 58.200 -0.091 0.000 1.119 82 S CB 1.013 64.186 63.200 -0.044 0.000 1.075 82 S HN 0.295 nan 8.310 nan 0.000 0.618 83 A N 2.459 125.037 122.820 -0.404 0.000 1.884 83 A HA -0.181 4.143 4.320 0.008 0.000 0.219 83 A C 2.293 179.783 177.584 -0.157 0.000 1.197 83 A CA 2.499 54.179 52.037 -0.594 0.000 0.637 83 A CB -1.208 17.300 19.000 -0.819 0.000 0.827 83 A HN 0.707 nan 8.150 nan 0.000 0.450 84 S N -0.483 115.163 115.700 -0.090 0.000 2.419 84 S HA -0.224 4.251 4.470 0.008 0.000 0.235 84 S C 1.855 176.465 174.600 0.017 0.000 1.019 84 S CA 1.549 59.746 58.200 -0.004 0.000 0.982 84 S CB -0.389 62.813 63.200 0.002 0.000 0.789 84 S HN 0.728 nan 8.310 nan 0.000 0.490 85 E N 1.167 121.363 120.200 -0.007 0.000 2.046 85 E HA -0.066 4.289 4.350 0.008 0.000 0.190 85 E C 2.000 178.603 176.600 0.005 0.000 0.982 85 E CA 1.172 57.568 56.400 -0.006 0.000 0.800 85 E CB -0.249 29.438 29.700 -0.023 0.000 0.756 85 E HN 0.660 nan 8.360 nan 0.000 0.449 86 I N 1.695 122.287 120.570 0.037 0.000 2.179 86 I HA -0.287 3.888 4.170 0.008 0.000 0.242 86 I C 2.150 178.390 176.117 0.205 0.000 1.088 86 I CA 0.996 62.367 61.300 0.118 0.000 1.357 86 I CB -0.379 37.766 38.000 0.242 0.000 1.051 86 I HN 0.128 nan 8.210 nan 0.000 0.409 87 N N 1.127 119.969 118.700 0.236 0.000 2.188 87 N HA -0.104 4.640 4.740 0.008 0.000 0.184 87 N C 1.927 177.545 175.510 0.179 0.000 1.018 87 N CA 1.487 54.689 53.050 0.253 0.000 0.858 87 N CB -0.743 37.897 38.487 0.256 0.000 0.989 87 N HN 0.441 nan 8.380 nan 0.000 0.426 88 G N 1.584 110.456 108.800 0.120 0.000 2.440 88 G HA2 -0.245 3.720 3.960 0.008 0.000 0.218 88 G HA3 -0.245 3.720 3.960 0.008 0.000 0.218 88 G C 1.621 176.572 174.900 0.086 0.000 1.154 88 G CA 0.646 45.801 45.100 0.091 0.000 0.767 88 G HN 0.286 nan 8.290 nan 0.000 0.552 89 K N -0.291 120.141 120.400 0.053 0.000 2.097 89 K HA 0.133 4.458 4.320 0.008 0.000 0.205 89 K C 2.563 179.312 176.600 0.250 0.000 1.050 89 K CA 0.445 56.753 56.287 0.036 0.000 0.938 89 K CB -0.222 32.105 32.500 -0.287 0.000 0.718 89 K HN 0.287 nan 8.250 nan 0.000 0.442 90 L N 0.448 121.860 121.223 0.315 0.000 2.046 90 L HA -0.179 4.166 4.340 0.008 0.000 0.208 90 L C 2.538 179.518 176.870 0.183 0.000 1.077 90 L CA 1.289 56.331 54.840 0.336 0.000 0.747 90 L CB -0.285 41.955 42.059 0.301 0.000 0.896 90 L HN 0.131 nan 8.230 nan 0.000 0.432 91 R N -0.594 120.018 120.500 0.187 0.000 2.075 91 R HA -0.190 4.154 4.340 0.008 0.000 0.232 91 R C 2.276 178.606 176.300 0.051 0.000 1.126 91 R CA 1.215 57.417 56.100 0.170 0.000 0.963 91 R CB -0.334 30.085 30.300 0.197 0.000 0.858 91 R HN 0.420 nan 8.270 nan 0.000 0.435 92 Q N 0.564 120.405 119.800 0.068 0.000 2.181 92 Q HA -0.128 4.217 4.340 0.008 0.000 0.205 92 Q C 0.808 176.810 176.000 0.002 0.000 0.980 92 Q CA 1.248 57.076 55.803 0.042 0.000 0.862 92 Q CB 0.146 28.920 28.738 0.060 0.000 0.905 92 Q HN 0.356 nan 8.270 nan 0.000 0.429 93 N N 0.119 118.819 118.700 -0.001 0.000 2.203 93 N HA 0.051 4.796 4.740 0.008 0.000 0.207 93 N C -0.673 174.706 175.510 -0.218 0.000 1.130 93 N CA 0.042 53.066 53.050 -0.044 0.000 0.861 93 N CB 0.596 39.124 38.487 0.067 0.000 1.005 93 N HN 0.144 nan 8.380 nan 0.000 0.507 94 K N 0.199 120.311 120.400 -0.481 0.000 3.071 94 K HA -0.246 4.079 4.320 0.008 0.000 0.262 94 K C 0.789 176.971 176.600 -0.697 0.000 0.977 94 K CA 0.463 55.997 56.287 -1.254 0.000 0.721 94 K CB -1.616 30.355 32.500 -0.883 0.000 1.293 94 K HN 0.488 nan 8.250 nan 0.000 0.475 95 G N -1.505 107.149 108.800 -0.243 0.000 2.195 95 G HA2 -0.301 3.664 3.960 0.008 0.000 0.246 95 G HA3 -0.301 3.664 3.960 0.008 0.000 0.246 95 G C 0.230 175.090 174.900 -0.066 0.000 0.984 95 G CA -0.019 45.146 45.100 0.109 0.000 0.633 95 G HN 0.251 nan 8.290 nan 0.000 0.525 96 V N 2.358 122.189 119.914 -0.139 0.000 2.572 96 V HA 0.436 4.561 4.120 0.008 0.000 0.291 96 V C 1.676 177.512 176.094 -0.430 0.000 1.039 96 V CA 0.766 62.943 62.300 -0.206 0.000 1.055 96 V CB 1.198 32.940 31.823 -0.136 0.000 0.969 96 V HN 0.623 nan 8.190 nan 0.000 0.482 97 I N 1.931 122.173 120.570 -0.547 0.000 4.154 97 I HA 0.231 4.406 4.170 0.008 0.000 0.334 97 I C 1.505 177.288 176.117 -0.556 0.000 1.371 97 I CA -0.033 60.630 61.300 -1.060 0.000 1.110 97 I CB 0.054 37.578 38.000 -0.793 0.000 1.085 97 I HN 0.610 nan 8.210 nan 0.000 0.398 98 N N 2.200 120.739 118.700 -0.268 0.000 2.571 98 N HA -0.009 4.735 4.740 0.008 0.000 0.189 98 N C 1.394 176.893 175.510 -0.019 0.000 1.154 98 N CA 1.122 54.108 53.050 -0.107 0.000 0.907 98 N CB -0.560 37.883 38.487 -0.075 0.000 0.977 98 N HN 0.432 nan 8.380 nan 0.000 0.449 99 G N -1.275 107.538 108.800 0.021 0.000 3.126 99 G HA2 0.166 4.130 3.960 0.008 0.000 0.224 99 G HA3 0.166 4.130 3.960 0.008 0.000 0.224 99 G C -0.392 174.693 174.900 0.309 0.000 1.142 99 G CA -0.438 44.746 45.100 0.139 0.000 0.759 99 G HN 0.076 nan 8.290 nan 0.000 0.550 100 F N 2.113 122.078 119.950 0.025 0.000 2.429 100 F HA 0.354 4.883 4.527 0.003 0.000 0.348 100 F C -1.326 174.492 175.800 0.031 0.000 1.109 100 F CA -3.488 54.532 58.000 0.034 0.000 1.232 100 F CB 0.850 39.878 39.000 0.047 0.000 1.157 100 F HN -0.045 nan 8.300 nan 0.000 0.564 101 P HA 0.112 nan 4.420 nan 0.000 0.272 101 P C 0.464 177.830 177.300 0.110 0.000 1.240 101 P CA -0.123 63.038 63.100 0.101 0.000 0.791 101 P CB 0.590 32.317 31.700 0.046 0.000 0.978 102 S N 1.173 116.920 115.700 0.078 0.000 2.368 102 S HA -0.224 4.251 4.470 0.008 0.000 0.226 102 S C 1.677 176.322 174.600 0.074 0.000 1.044 102 S CA 2.009 60.252 58.200 0.071 0.000 1.062 102 S CB -1.073 62.157 63.200 0.049 0.000 0.931 102 S HN 0.717 nan 8.310 nan 0.000 0.440 103 N N 2.110 120.846 118.700 0.059 0.000 2.120 103 N HA -0.091 4.654 4.740 0.008 0.000 0.188 103 N C 1.614 177.168 175.510 0.074 0.000 1.024 103 N CA 1.070 54.152 53.050 0.054 0.000 0.852 103 N CB -0.939 37.569 38.487 0.034 0.000 1.003 103 N HN 0.375 nan 8.380 nan 0.000 0.424 104 L N 0.387 121.658 121.223 0.081 0.000 2.072 104 L HA 0.197 4.542 4.340 0.008 0.000 0.205 104 L C 2.253 179.262 176.870 0.233 0.000 1.079 104 L CA 1.034 55.938 54.840 0.107 0.000 0.752 104 L CB -0.644 41.410 42.059 -0.008 0.000 0.906 104 L HN 0.271 nan 8.230 nan 0.000 0.436 105 I N -0.938 119.786 120.570 0.257 0.000 2.394 105 I HA -0.277 3.898 4.170 0.008 0.000 0.251 105 I C 2.498 178.713 176.117 0.163 0.000 1.136 105 I CA 1.139 62.594 61.300 0.259 0.000 1.425 105 I CB -0.148 37.968 38.000 0.194 0.000 1.079 105 I HN 0.330 nan 8.210 nan 0.000 0.425 106 K N 0.403 120.876 120.400 0.123 0.000 2.057 106 K HA -0.262 4.063 4.320 0.008 0.000 0.206 106 K C 2.144 178.800 176.600 0.093 0.000 1.050 106 K CA 1.577 57.917 56.287 0.089 0.000 0.935 106 K CB -0.121 32.418 32.500 0.065 0.000 0.715 106 K HN 0.416 nan 8.250 nan 0.000 0.439 107 Q N 0.471 120.335 119.800 0.107 0.000 2.084 107 Q HA -0.143 4.201 4.340 0.008 0.000 0.202 107 Q C 1.926 178.008 176.000 0.136 0.000 0.978 107 Q CA 1.605 57.469 55.803 0.101 0.000 0.844 107 Q CB 0.079 28.879 28.738 0.103 0.000 0.898 107 Q HN 0.144 nan 8.270 nan 0.000 0.426 108 V N 1.145 121.188 119.914 0.216 0.000 2.295 108 V HA -0.278 3.847 4.120 0.008 0.000 0.246 108 V C 2.260 178.488 176.094 0.223 0.000 1.049 108 V CA 2.293 64.774 62.300 0.301 0.000 1.024 108 V CB -0.688 31.350 31.823 0.359 0.000 0.648 108 V HN 0.511 nan 8.190 nan 0.000 0.447 109 E N -0.170 120.118 120.200 0.147 0.000 2.085 109 E HA -0.235 4.120 4.350 0.008 0.000 0.194 109 E C 2.221 178.872 176.600 0.085 0.000 0.994 109 E CA 1.459 57.920 56.400 0.102 0.000 0.801 109 E CB -0.130 29.612 29.700 0.069 0.000 0.743 109 E HN 0.565 nan 8.360 nan 0.000 0.453 110 L N 0.130 121.393 121.223 0.065 0.000 2.056 110 L HA -0.185 4.160 4.340 0.008 0.000 0.207 110 L C 2.440 179.308 176.870 -0.004 0.000 1.078 110 L CA 0.352 55.205 54.840 0.023 0.000 0.749 110 L CB -0.307 41.757 42.059 0.009 0.000 0.901 110 L HN 0.244 nan 8.230 nan 0.000 0.433 111 L N -0.163 121.064 121.223 0.006 0.000 1.989 111 L HA -0.264 4.081 4.340 0.008 0.000 0.211 111 L C 2.261 179.216 176.870 0.142 0.000 1.071 111 L CA 1.801 56.605 54.840 -0.059 0.000 0.749 111 L CB -1.079 40.866 42.059 -0.190 0.000 0.890 111 L HN 0.246 nan 8.230 nan 0.000 0.431 112 D N -0.312 120.266 120.400 0.296 0.000 2.133 112 D HA -0.221 4.424 4.640 0.008 0.000 0.192 112 D C 2.192 178.642 176.300 0.249 0.000 1.001 112 D CA 1.404 55.606 54.000 0.338 0.000 0.844 112 D CB -0.060 40.866 40.800 0.210 0.000 0.944 112 D HN 0.330 nan 8.370 nan 0.000 0.447 113 K N 0.273 120.746 120.400 0.120 0.000 2.305 113 K HA 0.006 4.330 4.320 0.008 0.000 0.199 113 K C 2.146 178.752 176.600 0.009 0.000 1.047 113 K CA 0.715 57.041 56.287 0.065 0.000 0.976 113 K CB 0.101 32.622 32.500 0.035 0.000 0.765 113 K HN 0.104 nan 8.250 nan 0.000 0.474 114 S N 0.552 116.208 115.700 -0.073 0.000 2.419 114 S HA -0.120 4.355 4.470 0.008 0.000 0.233 114 S C 1.678 176.106 174.600 -0.287 0.000 1.016 114 S CA 0.753 58.823 58.200 -0.216 0.000 0.974 114 S CB -0.499 62.503 63.200 -0.330 0.000 0.786 114 S HN 0.147 nan 8.310 nan 0.000 0.492 115 F N 2.846 122.748 119.950 -0.080 0.000 2.451 115 F HA 0.110 4.641 4.527 0.007 0.000 0.299 115 F C 2.071 177.823 175.800 -0.079 0.000 1.101 115 F CA 0.361 58.308 58.000 -0.089 0.000 1.436 115 F CB -0.711 38.266 39.000 -0.038 0.000 1.074 115 F HN 0.208 nan 8.300 nan 0.000 0.553 116 N N 0.460 119.207 118.700 0.078 0.000 2.364 116 N HA -0.138 4.607 4.740 0.008 0.000 0.183 116 N C 1.396 176.899 175.510 -0.012 0.000 1.022 116 N CA 1.075 54.145 53.050 0.034 0.000 0.883 116 N CB -0.238 38.262 38.487 0.021 0.000 0.965 116 N HN 0.349 nan 8.380 nan 0.000 0.438 117 K N -0.529 119.824 120.400 -0.078 0.000 2.361 117 K HA 0.265 4.590 4.320 0.008 0.000 0.194 117 K C 0.104 176.570 176.600 -0.223 0.000 1.032 117 K CA 0.273 56.492 56.287 -0.113 0.000 1.048 117 K CB 0.504 32.926 32.500 -0.129 0.000 0.842 117 K HN 0.102 nan 8.250 nan 0.000 0.526 118 M N 2.235 121.659 119.600 -0.294 0.000 2.018 118 M HA 0.299 4.784 4.480 0.008 0.000 0.311 118 M C -1.021 175.250 176.300 -0.048 0.000 0.928 118 M CA -0.492 54.524 55.300 -0.473 0.000 0.911 118 M CB 1.367 33.482 32.600 -0.808 0.000 1.447 118 M HN -0.248 nan 8.290 nan 0.000 0.407 119 K N 1.317 121.748 120.400 0.052 0.000 2.426 119 K HA 0.486 4.811 4.320 0.008 0.000 0.251 119 K C -0.508 176.196 176.600 0.173 0.000 0.941 119 K CA -0.693 55.666 56.287 0.120 0.000 0.808 119 K CB 2.568 35.123 32.500 0.092 0.000 1.265 119 K HN 0.468 nan 8.250 nan 0.000 0.432 120 T N 2.550 117.228 114.554 0.207 0.000 2.832 120 T HA 0.187 4.542 4.350 0.008 0.000 0.296 120 T C -1.489 173.344 174.700 0.223 0.000 0.968 120 T CA -1.564 60.706 62.100 0.283 0.000 1.107 120 T CB 0.492 69.590 68.868 0.383 0.000 0.916 120 T HN 0.270 nan 8.240 nan 0.000 0.517 121 P HA 0.086 nan 4.420 nan 0.000 0.236 121 P C 0.013 177.424 177.300 0.186 0.000 1.177 121 P CA 0.580 63.776 63.100 0.160 0.000 0.773 121 P CB 0.219 31.981 31.700 0.105 0.000 0.878 122 E N -1.345 119.013 120.200 0.264 0.000 2.449 122 E HA 0.326 4.681 4.350 0.008 0.000 0.278 122 E C -0.979 175.700 176.600 0.132 0.000 0.992 122 E CA -1.126 55.375 56.400 0.168 0.000 0.807 122 E CB 0.198 29.998 29.700 0.167 0.000 1.350 122 E HN -0.324 nan 8.360 nan 0.000 0.462 123 N N 0.754 119.454 118.700 0.000 0.000 2.411 123 N HA 0.219 4.964 4.740 0.008 0.000 0.261 123 N C -0.805 174.737 175.510 0.053 0.000 1.248 123 N CA 0.328 53.345 53.050 -0.054 0.000 0.885 123 N CB 0.293 38.453 38.487 -0.545 0.000 1.062 123 N HN 0.544 nan 8.380 nan 0.000 0.471 124 I N 1.569 122.279 120.570 0.233 0.000 2.802 124 I HA 0.314 4.489 4.170 0.008 0.000 0.298 124 I C -1.106 175.053 176.117 0.070 0.000 1.176 124 I CA -0.823 60.512 61.300 0.058 0.000 1.025 124 I CB 1.327 39.288 38.000 -0.065 0.000 1.243 124 I HN 0.185 nan 8.210 nan 0.000 0.424 125 M N 7.490 127.047 119.600 -0.071 0.000 2.180 125 M HA 0.449 4.933 4.480 0.008 0.000 0.358 125 M C -0.941 175.226 176.300 -0.222 0.000 1.233 125 M CA -0.155 55.013 55.300 -0.220 0.000 1.114 125 M CB 0.659 33.084 32.600 -0.292 0.000 1.594 125 M HN 0.405 nan 8.290 nan 0.000 0.467 126 L N 3.102 124.168 121.223 -0.262 0.000 2.354 126 L HA 0.653 4.998 4.340 0.008 0.000 0.269 126 L C -1.085 175.604 176.870 -0.301 0.000 1.005 126 L CA -0.623 54.161 54.840 -0.094 0.000 0.819 126 L CB 1.881 43.993 42.059 0.088 0.000 1.311 126 L HN 0.458 nan 8.230 nan 0.000 0.423 127 F N 1.006 121.007 119.950 0.084 0.000 2.508 127 F HA 0.686 5.218 4.527 0.008 0.000 0.325 127 F C 0.059 175.874 175.800 0.025 0.000 1.090 127 F CA -0.617 57.394 58.000 0.019 0.000 0.945 127 F CB 1.978 40.989 39.000 0.019 0.000 1.156 127 F HN 0.338 nan 8.300 nan 0.000 0.463 128 R N 1.131 121.699 120.500 0.113 0.000 2.604 128 R HA 0.731 5.076 4.340 0.008 0.000 0.281 128 R C -1.093 175.181 176.300 -0.044 0.000 1.020 128 R CA -0.681 55.431 56.100 0.019 0.000 0.899 128 R CB 1.892 32.208 30.300 0.027 0.000 1.205 128 R HN 0.850 nan 8.270 nan 0.000 0.450 129 G N 2.250 111.037 108.800 -0.021 0.000 2.356 129 G HA2 0.416 4.381 3.960 0.008 0.000 0.322 129 G HA3 0.416 4.381 3.960 0.008 0.000 0.322 129 G C -1.196 173.660 174.900 -0.075 0.000 1.125 129 G CA -0.327 44.772 45.100 -0.002 0.000 0.885 129 G HN 0.608 nan 8.290 nan 0.000 0.467 130 D N 0.695 121.022 120.400 -0.122 0.000 2.671 130 D HA 0.267 4.912 4.640 0.008 0.000 0.232 130 D C -0.799 175.485 176.300 -0.028 0.000 1.114 130 D CA -0.379 53.539 54.000 -0.137 0.000 0.858 130 D CB 2.811 43.355 40.800 -0.427 0.000 1.544 130 D HN 0.283 nan 8.370 nan 0.000 0.471 131 D N 0.771 121.194 120.400 0.038 0.000 2.387 131 D HA 0.181 4.826 4.640 0.008 0.000 0.251 131 D C -1.472 174.896 176.300 0.113 0.000 1.141 131 D CA -1.422 52.621 54.000 0.072 0.000 0.987 131 D CB 1.311 42.159 40.800 0.080 0.000 1.116 131 D HN -0.040 nan 8.370 nan 0.000 0.491 132 P HA -0.136 nan 4.420 nan 0.000 0.217 132 P C 0.960 178.372 177.300 0.186 0.000 1.148 132 P CA 1.382 64.572 63.100 0.150 0.000 0.828 132 P CB 0.132 31.928 31.700 0.159 0.000 0.783 133 A N -1.378 121.545 122.820 0.173 0.000 2.125 133 A HA -0.224 4.100 4.320 0.008 0.000 0.219 133 A C 2.116 179.799 177.584 0.166 0.000 1.156 133 A CA 1.111 53.251 52.037 0.172 0.000 0.671 133 A CB -1.857 17.226 19.000 0.138 0.000 0.794 133 A HN 0.225 nan 8.150 nan 0.000 0.459 134 Y N 0.470 120.794 120.300 0.040 0.000 2.256 134 Y HA -0.150 4.405 4.550 0.008 0.000 0.288 134 Y C 1.597 177.458 175.900 -0.066 0.000 1.155 134 Y CA 1.827 59.919 58.100 -0.013 0.000 1.203 134 Y CB -0.183 38.247 38.460 -0.051 0.000 0.980 134 Y HN 0.250 nan 8.280 nan 0.000 0.530 135 L N -0.096 121.055 121.223 -0.120 0.000 2.492 135 L HA 0.262 4.607 4.340 0.008 0.000 0.223 135 L C 0.910 177.901 176.870 0.201 0.000 1.132 135 L CA 0.434 55.142 54.840 -0.220 0.000 0.850 135 L CB -0.590 41.106 42.059 -0.604 0.000 0.966 135 L HN 0.413 nan 8.230 nan 0.000 0.454 136 G N -1.010 107.948 108.800 0.262 0.000 2.335 136 G HA2 -0.126 3.839 3.960 0.008 0.000 0.592 136 G HA3 -0.126 3.839 3.960 0.008 0.000 0.592 136 G C 0.447 175.530 174.900 0.306 0.000 1.442 136 G CA -0.216 45.084 45.100 0.334 0.000 0.976 136 G HN 0.009 nan 8.290 nan 0.000 0.652 137 T N -1.405 113.256 114.554 0.178 0.000 2.803 137 T HA -0.159 4.196 4.350 0.008 0.000 0.269 137 T C 1.921 176.671 174.700 0.083 0.000 1.052 137 T CA 2.189 64.359 62.100 0.117 0.000 1.136 137 T CB -0.233 68.678 68.868 0.071 0.000 0.864 137 T HN 0.992 nan 8.240 nan 0.000 0.467 138 E N 0.808 121.023 120.200 0.026 0.000 2.418 138 E HA -0.070 4.285 4.350 0.008 0.000 0.197 138 E C 1.222 177.674 176.600 -0.247 0.000 1.026 138 E CA 0.658 56.969 56.400 -0.148 0.000 0.862 138 E CB -0.562 28.971 29.700 -0.278 0.000 0.799 138 E HN 0.656 nan 8.360 nan 0.000 0.518 139 F N 0.996 120.984 119.950 0.062 0.000 2.746 139 F HA 0.197 4.728 4.527 0.007 0.000 0.297 139 F C 2.606 178.448 175.800 0.070 0.000 1.113 139 F CA -0.038 58.007 58.000 0.075 0.000 1.367 139 F CB 0.093 39.156 39.000 0.105 0.000 1.111 139 F HN -0.026 nan 8.300 nan 0.000 0.590 140 Q N 0.861 120.786 119.800 0.210 0.000 2.062 140 Q HA -0.205 4.140 4.340 0.008 0.000 0.209 140 Q C 0.786 176.855 176.000 0.115 0.000 0.996 140 Q CA 1.855 57.748 55.803 0.152 0.000 0.859 140 Q CB -0.013 28.791 28.738 0.110 0.000 0.920 140 Q HN 0.266 nan 8.270 nan 0.000 0.415 141 N N -1.199 117.552 118.700 0.085 0.000 2.338 141 N HA 0.095 4.840 4.740 0.008 0.000 0.251 141 N C -0.368 175.177 175.510 0.059 0.000 1.199 141 N CA 0.174 53.262 53.050 0.064 0.000 0.879 141 N CB 1.434 39.947 38.487 0.042 0.000 1.159 141 N HN 0.069 nan 8.380 nan 0.000 0.514 142 T N -0.229 114.376 114.554 0.085 0.000 3.009 142 T HA 0.263 4.618 4.350 0.008 0.000 0.267 142 T C 1.566 176.342 174.700 0.128 0.000 0.942 142 T CA -0.292 61.849 62.100 0.068 0.000 0.883 142 T CB 0.849 69.716 68.868 -0.002 0.000 1.192 142 T HN 0.098 nan 8.240 nan 0.000 0.524 143 L N 0.830 122.165 121.223 0.187 0.000 2.109 143 L HA 0.165 4.510 4.340 0.008 0.000 0.207 143 L C -0.304 176.653 176.870 0.145 0.000 1.086 143 L CA 1.056 56.032 54.840 0.227 0.000 0.760 143 L CB 0.120 42.310 42.059 0.218 0.000 0.910 143 L HN 0.161 nan 8.230 nan 0.000 0.437 144 L N 0.339 121.622 121.223 0.100 0.000 2.309 144 L HA 0.291 4.636 4.340 0.008 0.000 0.282 144 L C 0.161 177.063 176.870 0.053 0.000 1.036 144 L CA -0.375 54.505 54.840 0.066 0.000 0.806 144 L CB 0.957 43.047 42.059 0.051 0.000 1.220 144 L HN 0.023 nan 8.230 nan 0.000 0.429 145 N N 0.497 119.222 118.700 0.042 0.000 2.399 145 N HA 0.093 4.838 4.740 0.008 0.000 0.250 145 N C 0.979 176.503 175.510 0.024 0.000 1.272 145 N CA -0.066 53.003 53.050 0.032 0.000 0.928 145 N CB 0.775 39.278 38.487 0.026 0.000 1.158 145 N HN 0.494 nan 8.380 nan 0.000 0.463 146 S N 0.355 116.067 115.700 0.020 0.000 2.442 146 S HA -0.142 4.333 4.470 0.008 0.000 0.236 146 S C 1.133 175.739 174.600 0.011 0.000 1.007 146 S CA 0.867 59.076 58.200 0.015 0.000 0.965 146 S CB -0.298 62.910 63.200 0.013 0.000 0.773 146 S HN 0.658 nan 8.310 nan 0.000 0.504 147 N N 0.424 119.129 118.700 0.009 0.000 2.314 147 N HA 0.207 4.952 4.740 0.008 0.000 0.200 147 N C 0.950 176.462 175.510 0.002 0.000 1.135 147 N CA 0.740 53.792 53.050 0.005 0.000 0.835 147 N CB -0.189 38.300 38.487 0.003 0.000 0.989 147 N HN 0.313 nan 8.380 nan 0.000 0.478 148 G N -0.500 108.304 108.800 0.006 0.000 2.195 148 G HA2 -0.305 3.660 3.960 0.008 0.000 0.246 148 G HA3 -0.305 3.660 3.960 0.008 0.000 0.246 148 G C 0.219 175.119 174.900 -0.001 0.000 0.984 148 G CA 0.516 45.618 45.100 0.003 0.000 0.633 148 G HN 0.784 nan 8.290 nan 0.000 0.525 149 T N 0.129 114.682 114.554 -0.001 0.000 2.904 149 T HA 0.642 4.997 4.350 0.008 0.000 0.290 149 T C 0.805 175.505 174.700 0.000 0.000 1.018 149 T CA -0.770 61.324 62.100 -0.010 0.000 1.075 149 T CB 1.617 70.477 68.868 -0.013 0.000 0.986 149 T HN 0.399 nan 8.240 nan 0.000 0.523 150 I N 3.075 123.634 120.570 -0.018 0.000 2.668 150 I HA 0.018 4.193 4.170 0.008 0.000 0.285 150 I C 1.242 177.381 176.117 0.038 0.000 1.168 150 I CA -0.118 61.185 61.300 0.005 0.000 1.424 150 I CB -0.483 37.481 38.000 -0.060 0.000 1.377 150 I HN 0.830 nan 8.210 nan 0.000 0.560 151 N N 6.262 125.014 118.700 0.087 0.000 2.468 151 N HA -0.012 4.733 4.740 0.008 0.000 0.265 151 N C 0.852 176.457 175.510 0.158 0.000 1.199 151 N CA -0.026 53.086 53.050 0.104 0.000 0.928 151 N CB 0.921 39.471 38.487 0.106 0.000 1.059 151 N HN 0.491 nan 8.380 nan 0.000 0.467 152 K N 1.796 122.280 120.400 0.140 0.000 2.148 152 K HA -0.084 4.241 4.320 0.008 0.000 0.204 152 K C 1.615 178.338 176.600 0.206 0.000 1.050 152 K CA 1.413 57.821 56.287 0.200 0.000 0.942 152 K CB 0.122 32.706 32.500 0.141 0.000 0.724 152 K HN 0.580 nan 8.250 nan 0.000 0.446 153 T N 0.960 115.599 114.554 0.142 0.000 2.737 153 T HA -0.129 4.225 4.350 0.008 0.000 0.265 153 T C 1.999 176.792 174.700 0.154 0.000 1.038 153 T CA 1.337 63.504 62.100 0.111 0.000 1.144 153 T CB -0.246 68.663 68.868 0.069 0.000 0.866 153 T HN 0.300 nan 8.240 nan 0.000 0.434 154 A N 1.368 124.311 122.820 0.205 0.000 1.883 154 A HA -0.084 4.241 4.320 0.008 0.000 0.217 154 A C 2.029 179.868 177.584 0.425 0.000 1.186 154 A CA 1.585 53.827 52.037 0.343 0.000 0.624 154 A CB -1.032 18.180 19.000 0.354 0.000 0.822 154 A HN 0.460 nan 8.150 nan 0.000 0.444 155 F N 1.062 121.114 119.950 0.170 0.000 2.102 155 F HA -0.150 4.382 4.527 0.008 0.000 0.298 155 F C 2.233 178.096 175.800 0.104 0.000 1.105 155 F CA 2.099 60.165 58.000 0.110 0.000 1.239 155 F CB -0.294 38.746 39.000 0.067 0.000 0.991 155 F HN 0.238 nan 8.300 nan 0.000 0.474 156 E N 0.696 120.842 120.200 -0.089 0.000 2.110 156 E HA -0.214 4.141 4.350 0.008 0.000 0.193 156 E C 2.206 178.742 176.600 -0.106 0.000 0.988 156 E CA 1.305 57.586 56.400 -0.198 0.000 0.804 156 E CB -0.401 29.269 29.700 -0.051 0.000 0.745 156 E HN 0.500 nan 8.360 nan 0.000 0.458 157 K N 0.475 120.901 120.400 0.044 0.000 2.057 157 K HA -0.064 4.261 4.320 0.008 0.000 0.207 157 K C 2.158 178.852 176.600 0.156 0.000 1.049 157 K CA 1.155 57.511 56.287 0.115 0.000 0.931 157 K CB -0.123 32.486 32.500 0.180 0.000 0.714 157 K HN 0.048 nan 8.250 nan 0.000 0.440 158 A N 1.569 124.495 122.820 0.176 0.000 1.902 158 A HA -0.204 4.121 4.320 0.008 0.000 0.217 158 A C 2.006 179.587 177.584 -0.006 0.000 1.181 158 A CA 1.536 53.588 52.037 0.024 0.000 0.623 158 A CB -0.329 18.590 19.000 -0.136 0.000 0.818 158 A HN 0.181 nan 8.150 nan 0.000 0.443 159 K N -0.481 119.807 120.400 -0.187 0.000 2.057 159 K HA -0.098 4.227 4.320 0.008 0.000 0.207 159 K C 2.164 178.684 176.600 -0.133 0.000 1.049 159 K CA 1.143 57.293 56.287 -0.227 0.000 0.931 159 K CB -0.275 31.934 32.500 -0.485 0.000 0.714 159 K HN 0.415 nan 8.250 nan 0.000 0.440 160 A N 1.103 123.845 122.820 -0.129 0.000 1.969 160 A HA -0.173 4.152 4.320 0.008 0.000 0.218 160 A C 1.960 179.453 177.584 -0.152 0.000 1.169 160 A CA 1.528 53.498 52.037 -0.111 0.000 0.635 160 A CB -0.301 18.647 19.000 -0.087 0.000 0.810 160 A HN 0.273 nan 8.150 nan 0.000 0.445 161 K N -2.171 118.096 120.400 -0.222 0.000 2.103 161 K HA -0.022 4.302 4.320 0.008 0.000 0.204 161 K C 0.869 177.096 176.600 -0.622 0.000 1.052 161 K CA 1.438 57.434 56.287 -0.486 0.000 0.945 161 K CB -0.089 31.992 32.500 -0.697 0.000 0.722 161 K HN 0.445 nan 8.250 nan 0.000 0.443 162 F N -0.304 119.583 119.950 -0.105 0.000 2.747 162 F HA 0.199 4.731 4.527 0.007 0.000 0.305 162 F C 0.235 175.952 175.800 -0.138 0.000 1.065 162 F CA -0.778 57.147 58.000 -0.126 0.000 1.230 162 F CB 0.079 39.005 39.000 -0.123 0.000 1.027 162 F HN -0.111 nan 8.300 nan 0.000 0.607 163 L N 2.003 123.248 121.223 0.037 0.000 2.453 163 L HA 0.171 4.516 4.340 0.008 0.000 0.272 163 L C 0.619 177.452 176.870 -0.062 0.000 1.182 163 L CA 0.025 54.853 54.840 -0.020 0.000 0.858 163 L CB -0.142 41.900 42.059 -0.029 0.000 1.120 163 L HN 0.309 nan 8.230 nan 0.000 0.474 164 N N 2.382 121.018 118.700 -0.108 0.000 2.725 164 N HA -0.221 4.524 4.740 0.008 0.000 0.249 164 N C -0.811 174.623 175.510 -0.126 0.000 1.103 164 N CA 0.992 54.007 53.050 -0.059 0.000 0.707 164 N CB -0.879 37.655 38.487 0.078 0.000 1.043 164 N HN 0.671 nan 8.380 nan 0.000 0.553 165 K N -0.012 120.164 120.400 -0.373 0.000 2.435 165 K HA 0.346 4.671 4.320 0.008 0.000 0.251 165 K C -0.858 175.568 176.600 -0.290 0.000 0.954 165 K CA -0.851 55.322 56.287 -0.191 0.000 0.820 165 K CB 1.550 33.998 32.500 -0.086 0.000 1.292 165 K HN -0.146 nan 8.250 nan 0.000 0.436 166 D N 1.613 121.996 120.400 -0.029 0.000 2.341 166 D HA 0.153 4.798 4.640 0.008 0.000 0.245 166 D C -0.369 175.828 176.300 -0.171 0.000 1.106 166 D CA 0.204 54.181 54.000 -0.039 0.000 0.905 166 D CB 0.876 41.691 40.800 0.025 0.000 1.202 166 D HN 0.266 nan 8.370 nan 0.000 0.426 167 R N 1.735 122.014 120.500 -0.369 0.000 2.575 167 R HA 0.487 4.832 4.340 0.008 0.000 0.293 167 R C -1.678 174.257 176.300 -0.608 0.000 0.983 167 R CA -0.870 54.934 56.100 -0.493 0.000 0.887 167 R CB 0.997 30.907 30.300 -0.650 0.000 1.184 167 R HN 0.277 nan 8.270 nan 0.000 0.445 168 L N 3.072 124.024 121.223 -0.451 0.000 2.296 168 L HA 0.487 4.832 4.340 0.008 0.000 0.286 168 L C -1.006 175.507 176.870 -0.595 0.000 1.023 168 L CA -0.219 54.321 54.840 -0.500 0.000 0.812 168 L CB 1.536 43.292 42.059 -0.505 0.000 1.223 168 L HN 0.659 nan 8.230 nan 0.000 0.421 169 E N 3.198 123.131 120.200 -0.445 0.000 2.113 169 E HA 0.243 4.598 4.350 0.008 0.000 0.273 169 E C -0.480 175.877 176.600 -0.406 0.000 0.924 169 E CA -0.106 56.109 56.400 -0.309 0.000 0.764 169 E CB 0.719 30.443 29.700 0.041 0.000 1.104 169 E HN 0.544 nan 8.360 nan 0.000 0.406 170 Y N 2.147 122.370 120.300 -0.128 0.000 2.337 170 Y HA 0.204 4.761 4.550 0.011 0.000 0.293 170 Y C 1.521 177.382 175.900 -0.064 0.000 1.123 170 Y CA 0.900 58.917 58.100 -0.138 0.000 1.201 170 Y CB -0.263 38.158 38.460 -0.065 0.000 1.011 170 Y HN 0.530 nan 8.280 nan 0.000 0.545 171 G N -1.313 107.559 108.800 0.119 0.000 2.572 171 G HA2 0.233 4.198 3.960 0.008 0.000 0.261 171 G HA3 0.233 4.198 3.960 0.008 0.000 0.261 171 G C -1.079 173.824 174.900 0.004 0.000 1.197 171 G CA -0.558 44.608 45.100 0.110 0.000 0.870 171 G HN 0.088 nan 8.290 nan 0.000 0.548 172 Y N -0.881 119.520 120.300 0.169 0.000 2.550 172 Y HA 0.228 4.782 4.550 0.007 0.000 0.343 172 Y C 1.011 176.964 175.900 0.088 0.000 1.245 172 Y CA 0.353 58.502 58.100 0.081 0.000 1.462 172 Y CB 0.629 39.087 38.460 -0.003 0.000 1.340 172 Y HN 0.150 nan 8.280 nan 0.000 0.604 173 I N 2.099 122.757 120.570 0.147 0.000 2.359 173 I HA 0.182 4.357 4.170 0.008 0.000 0.284 173 I C -0.495 175.661 176.117 0.064 0.000 1.018 173 I CA -0.352 60.979 61.300 0.051 0.000 1.173 173 I CB 0.828 38.742 38.000 -0.144 0.000 1.326 173 I HN 0.496 nan 8.210 nan 0.000 0.462 174 S N 4.378 120.144 115.700 0.109 0.000 2.499 174 S HA 0.451 4.926 4.470 0.008 0.000 0.275 174 S C 0.330 174.933 174.600 0.004 0.000 1.257 174 S CA -0.476 57.771 58.200 0.079 0.000 1.050 174 S CB 0.908 64.150 63.200 0.070 0.000 0.937 174 S HN 0.782 nan 8.310 nan 0.000 0.490 175 T N -0.156 114.428 114.554 0.049 0.000 2.864 175 T HA 0.749 5.104 4.350 0.008 0.000 0.289 175 T C -0.452 174.332 174.700 0.141 0.000 1.082 175 T CA -0.825 61.330 62.100 0.092 0.000 1.009 175 T CB 1.800 70.750 68.868 0.136 0.000 1.234 175 T HN 0.389 nan 8.240 nan 0.000 0.526 176 S N -0.645 115.183 115.700 0.213 0.000 2.566 176 S HA 0.530 5.005 4.470 0.008 0.000 0.298 176 S C 1.000 175.813 174.600 0.355 0.000 1.083 176 S CA -1.017 57.340 58.200 0.262 0.000 0.978 176 S CB 0.984 64.326 63.200 0.237 0.000 1.073 176 S HN 0.716 nan 8.310 nan 0.000 0.491 177 L N 2.168 123.607 121.223 0.360 0.000 2.265 177 L HA 0.056 4.401 4.340 0.008 0.000 0.215 177 L C 0.687 177.816 176.870 0.430 0.000 1.117 177 L CA 1.057 56.138 54.840 0.401 0.000 0.782 177 L CB -0.247 42.026 42.059 0.357 0.000 0.914 177 L HN 0.538 nan 8.230 nan 0.000 0.441 178 M N -2.155 117.601 119.600 0.261 0.000 2.704 178 M HA 0.211 4.696 4.480 0.008 0.000 0.284 178 M C -0.439 175.666 176.300 -0.325 0.000 1.275 178 M CA -0.532 54.733 55.300 -0.059 0.000 0.811 178 M CB 1.785 34.363 32.600 -0.037 0.000 1.741 178 M HN -0.312 nan 8.290 nan 0.000 0.458 179 N N 0.784 119.046 118.700 -0.731 0.000 2.671 179 N HA 0.303 5.048 4.740 0.008 0.000 0.303 179 N C -0.303 175.062 175.510 -0.242 0.000 1.351 179 N CA -0.162 52.562 53.050 -0.543 0.000 0.991 179 N CB 0.239 38.212 38.487 -0.856 0.000 1.307 179 N HN 0.507 nan 8.380 nan 0.000 0.512 180 V N -2.840 116.994 119.914 -0.134 0.000 3.398 180 V HA 0.379 4.504 4.120 0.008 0.000 0.298 180 V C 0.836 176.908 176.094 -0.036 0.000 1.496 180 V CA -0.066 62.187 62.300 -0.079 0.000 1.044 180 V CB -0.515 31.265 31.823 -0.071 0.000 0.880 180 V HN 0.260 nan 8.190 nan 0.000 0.443 181 S N 1.297 117.000 115.700 0.006 0.000 2.633 181 S HA 0.138 4.613 4.470 0.008 0.000 0.257 181 S C 1.371 175.926 174.600 -0.076 0.000 1.265 181 S CA 0.423 58.634 58.200 0.019 0.000 0.980 181 S CB 0.642 63.940 63.200 0.163 0.000 1.017 181 S HN 0.698 nan 8.310 nan 0.000 0.577 182 Q N -0.411 119.242 119.800 -0.245 0.000 2.364 182 Q HA -0.093 4.252 4.340 0.008 0.000 0.209 182 Q C 1.015 176.740 176.000 -0.458 0.000 0.977 182 Q CA 1.366 56.918 55.803 -0.418 0.000 0.885 182 Q CB -0.688 27.685 28.738 -0.609 0.000 0.941 182 Q HN 0.761 nan 8.270 nan 0.000 0.464 183 F N 0.815 120.739 119.950 -0.043 0.000 2.743 183 F HA 0.320 4.852 4.527 0.008 0.000 0.297 183 F C 2.250 178.027 175.800 -0.039 0.000 1.131 183 F CA 0.327 58.303 58.000 -0.040 0.000 1.426 183 F CB -0.077 38.907 39.000 -0.028 0.000 1.116 183 F HN 0.140 nan 8.300 nan 0.000 0.583 184 A N 0.257 123.124 122.820 0.077 0.000 2.172 184 A HA 0.095 4.420 4.320 0.008 0.000 0.216 184 A C 2.374 179.953 177.584 -0.008 0.000 1.154 184 A CA 1.360 53.411 52.037 0.023 0.000 0.701 184 A CB -1.179 17.806 19.000 -0.026 0.000 0.789 184 A HN 0.376 nan 8.150 nan 0.000 0.465 185 G N -0.866 107.922 108.800 -0.020 0.000 3.088 185 G HA2 0.147 4.111 3.960 0.008 0.000 0.217 185 G HA3 0.147 4.111 3.960 0.008 0.000 0.217 185 G C 0.757 175.648 174.900 -0.015 0.000 1.159 185 G CA -0.532 44.550 45.100 -0.031 0.000 0.760 185 G HN 0.415 nan 8.290 nan 0.000 0.550 186 R N 0.577 121.083 120.500 0.009 0.000 2.679 186 R HA 0.142 4.487 4.340 0.008 0.000 0.269 186 R C -1.516 174.783 176.300 -0.002 0.000 1.076 186 R CA -1.272 54.838 56.100 0.017 0.000 1.160 186 R CB 0.585 30.915 30.300 0.049 0.000 1.054 186 R HN -0.007 nan 8.270 nan 0.000 0.507 187 P HA -0.012 nan 4.420 nan 0.000 0.233 187 P C 0.139 177.424 177.300 -0.024 0.000 1.167 187 P CA 1.213 64.309 63.100 -0.007 0.000 0.770 187 P CB 0.345 32.053 31.700 0.014 0.000 0.837 188 I N 0.866 121.412 120.570 -0.039 0.000 2.418 188 I HA 0.295 4.470 4.170 0.008 0.000 0.287 188 I C -0.127 175.919 176.117 -0.120 0.000 1.008 188 I CA -1.004 60.248 61.300 -0.080 0.000 1.104 188 I CB 2.043 39.985 38.000 -0.097 0.000 1.264 188 I HN -0.294 nan 8.210 nan 0.000 0.438 189 I N 5.056 125.560 120.570 -0.110 0.000 2.362 189 I HA 0.351 4.526 4.170 0.008 0.000 0.289 189 I C 0.050 176.053 176.117 -0.190 0.000 0.994 189 I CA -0.292 60.946 61.300 -0.104 0.000 1.158 189 I CB 1.598 39.583 38.000 -0.026 0.000 1.315 189 I HN 0.490 nan 8.210 nan 0.000 0.451 190 T N 6.594 120.969 114.554 -0.298 0.000 2.797 190 T HA 0.389 4.744 4.350 0.008 0.000 0.279 190 T C 0.082 174.443 174.700 -0.564 0.000 0.991 190 T CA -0.778 60.998 62.100 -0.540 0.000 0.979 190 T CB 1.320 69.641 68.868 -0.912 0.000 0.943 190 T HN 0.336 nan 8.240 nan 0.000 0.444 191 K N 2.787 122.843 120.400 -0.573 0.000 2.292 191 K HA 0.406 4.731 4.320 0.008 0.000 0.270 191 K C -1.025 175.199 176.600 -0.628 0.000 1.062 191 K CA -0.458 55.457 56.287 -0.619 0.000 0.916 191 K CB 0.650 32.873 32.500 -0.462 0.000 1.166 191 K HN 0.398 nan 8.250 nan 0.000 0.458 192 F N 2.345 122.037 119.950 -0.430 0.000 2.411 192 F HA 0.240 4.772 4.527 0.008 0.000 0.350 192 F C 0.636 176.199 175.800 -0.395 0.000 1.114 192 F CA -0.632 57.148 58.000 -0.367 0.000 1.135 192 F CB 1.038 39.847 39.000 -0.319 0.000 1.120 192 F HN 0.141 nan 8.300 nan 0.000 0.495 193 K N 3.380 123.636 120.400 -0.240 0.000 2.263 193 K HA 0.479 4.804 4.320 0.008 0.000 0.282 193 K C -1.097 175.341 176.600 -0.270 0.000 1.089 193 K CA -0.401 55.507 56.287 -0.631 0.000 0.907 193 K CB 1.195 33.048 32.500 -1.079 0.000 1.148 193 K HN 0.319 nan 8.250 nan 0.000 0.470 194 V N 3.045 122.943 119.914 -0.026 0.000 2.357 194 V HA 0.322 4.446 4.120 0.008 0.000 0.284 194 V C 0.162 176.445 176.094 0.316 0.000 1.018 194 V CA -1.016 61.365 62.300 0.135 0.000 0.841 194 V CB 1.269 33.142 31.823 0.083 0.000 0.991 194 V HN 0.850 nan 8.190 nan 0.000 0.437 195 A N 4.496 127.483 122.820 0.279 0.000 2.407 195 A HA 0.399 4.724 4.320 0.008 0.000 0.248 195 A C 0.454 178.117 177.584 0.132 0.000 1.082 195 A CA -0.281 51.887 52.037 0.219 0.000 0.785 195 A CB 0.168 19.263 19.000 0.159 0.000 1.020 195 A HN 0.892 nan 8.150 nan 0.000 0.489 196 K N 0.807 121.254 120.400 0.079 0.000 2.543 196 K HA 0.175 4.500 4.320 0.008 0.000 0.279 196 K C 1.213 177.861 176.600 0.079 0.000 1.001 196 K CA 1.394 57.730 56.287 0.081 0.000 1.088 196 K CB -0.258 32.265 32.500 0.039 0.000 0.863 196 K HN 1.733 nan 8.250 nan 0.000 0.488 197 G N 2.171 111.027 108.800 0.094 0.000 2.199 197 G HA2 -0.262 3.703 3.960 0.008 0.000 0.254 197 G HA3 -0.262 3.703 3.960 0.008 0.000 0.254 197 G C -0.033 174.912 174.900 0.076 0.000 0.982 197 G CA 0.262 45.408 45.100 0.077 0.000 0.632 197 G HN 0.658 nan 8.290 nan 0.000 0.529 198 S N 0.877 116.628 115.700 0.086 0.000 2.572 198 S HA 0.381 4.856 4.470 0.008 0.000 0.279 198 S C 0.620 175.265 174.600 0.074 0.000 1.341 198 S CA -0.133 58.105 58.200 0.065 0.000 1.043 198 S CB 0.943 64.181 63.200 0.063 0.000 0.887 198 S HN 0.441 nan 8.310 nan 0.000 0.516 199 K N 1.881 122.300 120.400 0.032 0.000 2.419 199 K HA 0.364 4.689 4.320 0.008 0.000 0.282 199 K C -0.309 176.337 176.600 0.077 0.000 1.056 199 K CA 0.121 56.442 56.287 0.057 0.000 1.035 199 K CB 0.196 32.649 32.500 -0.079 0.000 0.921 199 K HN 0.648 nan 8.250 nan 0.000 0.472 200 A N 2.320 125.290 122.820 0.251 0.000 2.534 200 A HA 0.515 4.840 4.320 0.008 0.000 0.300 200 A C -0.708 177.059 177.584 0.306 0.000 1.054 200 A CA -0.627 51.585 52.037 0.292 0.000 0.858 200 A CB 1.352 20.492 19.000 0.234 0.000 1.333 200 A HN 0.685 nan 8.150 nan 0.000 0.391 201 G N 0.606 109.593 108.800 0.312 0.000 2.544 201 G HA2 0.525 4.490 3.960 0.008 0.000 0.313 201 G HA3 0.525 4.490 3.960 0.008 0.000 0.313 201 G C -1.061 174.059 174.900 0.366 0.000 1.316 201 G CA -0.500 44.703 45.100 0.170 0.000 0.944 201 G HN 0.949 nan 8.290 nan 0.000 0.489 202 Y N 4.378 124.950 120.300 0.453 0.000 2.539 202 Y HA 0.345 4.900 4.550 0.008 0.000 0.352 202 Y C 1.329 177.438 175.900 0.349 0.000 1.004 202 Y CA -0.755 57.566 58.100 0.368 0.000 1.278 202 Y CB 0.632 39.280 38.460 0.313 0.000 1.136 202 Y HN 0.515 nan 8.280 nan 0.000 0.528 203 I N 0.560 121.059 120.570 -0.118 0.000 4.082 203 I HA 0.213 4.387 4.170 0.008 0.000 0.337 203 I C 1.271 177.205 176.117 -0.304 0.000 1.352 203 I CA 0.053 61.292 61.300 -0.101 0.000 1.097 203 I CB 0.233 38.228 38.000 -0.008 0.000 1.048 203 I HN 0.463 nan 8.210 nan 0.000 0.393 204 D N 3.386 123.413 120.400 -0.622 0.000 2.157 204 D HA -0.169 4.476 4.640 0.008 0.000 0.191 204 D C -0.550 175.546 176.300 -0.339 0.000 1.004 204 D CA 2.262 55.971 54.000 -0.484 0.000 0.854 204 D CB -0.659 39.741 40.800 -0.667 0.000 0.936 204 D HN 0.284 nan 8.370 nan 0.000 0.446 205 P HA -0.038 nan 4.420 nan 0.000 0.226 205 P C 0.928 178.029 177.300 -0.332 0.000 1.146 205 P CA 1.065 63.913 63.100 -0.420 0.000 0.773 205 P CB -0.197 31.022 31.700 -0.801 0.000 0.772 206 I N -7.185 113.221 120.570 -0.274 0.000 4.338 206 I HA 0.284 4.458 4.170 0.008 0.000 0.329 206 I C 0.578 176.643 176.117 -0.086 0.000 1.378 206 I CA -0.357 60.865 61.300 -0.131 0.000 1.170 206 I CB 0.180 38.155 38.000 -0.041 0.000 1.206 206 I HN -0.291 nan 8.210 nan 0.000 0.432 207 S N 1.795 117.440 115.700 -0.091 0.000 2.568 207 S HA 0.407 4.882 4.470 0.008 0.000 0.282 207 S C 1.516 176.059 174.600 -0.095 0.000 1.338 207 S CA 0.427 58.605 58.200 -0.036 0.000 1.045 207 S CB 1.331 64.540 63.200 0.016 0.000 0.873 207 S HN 0.473 nan 8.310 nan 0.000 0.516 208 A N 3.784 126.504 122.820 -0.166 0.000 2.172 208 A HA 0.200 4.525 4.320 0.008 0.000 0.216 208 A C 0.327 177.479 177.584 -0.721 0.000 1.154 208 A CA 0.704 52.464 52.037 -0.461 0.000 0.701 208 A CB -0.437 18.192 19.000 -0.618 0.000 0.789 208 A HN 0.730 nan 8.150 nan 0.000 0.465 209 F N -0.037 119.914 119.950 0.003 0.000 2.531 209 F HA 0.560 5.092 4.527 0.007 0.000 0.333 209 F C 0.693 176.495 175.800 0.003 0.000 1.292 209 F CA -1.020 56.988 58.000 0.013 0.000 1.184 209 F CB 0.160 39.189 39.000 0.048 0.000 1.426 209 F HN 0.150 nan 8.300 nan 0.000 0.559 210 A N 0.509 123.372 122.820 0.071 0.000 2.531 210 A HA 0.474 4.799 4.320 0.008 0.000 0.236 210 A C 1.400 179.025 177.584 0.068 0.000 1.062 210 A CA 0.994 53.051 52.037 0.033 0.000 0.760 210 A CB -0.232 18.759 19.000 -0.015 0.000 0.995 210 A HN 1.438 nan 8.150 nan 0.000 0.501 211 G N 0.708 109.544 108.800 0.059 0.000 2.218 211 G HA2 -0.230 3.735 3.960 0.008 0.000 0.216 211 G HA3 -0.230 3.735 3.960 0.008 0.000 0.216 211 G C 0.738 175.692 174.900 0.090 0.000 0.994 211 G CA 0.555 45.696 45.100 0.068 0.000 0.637 211 G HN 0.721 nan 8.290 nan 0.000 0.505 212 Q N 0.079 119.949 119.800 0.118 0.000 2.472 212 Q HA 0.440 4.785 4.340 0.008 0.000 0.208 212 Q C 1.358 177.450 176.000 0.153 0.000 0.958 212 Q CA 0.543 56.443 55.803 0.160 0.000 0.932 212 Q CB 0.018 28.894 28.738 0.230 0.000 1.007 212 Q HN 0.779 nan 8.270 nan 0.000 0.508 213 L N 1.807 123.106 121.223 0.127 0.000 3.678 213 L HA -0.241 4.104 4.340 0.008 0.000 0.425 213 L C 0.050 177.031 176.870 0.185 0.000 1.240 213 L CA 0.124 55.091 54.840 0.211 0.000 0.876 213 L CB -1.795 40.424 42.059 0.267 0.000 1.766 213 L HN 0.342 nan 8.230 nan 0.000 0.917 214 E N 1.417 121.625 120.200 0.012 0.000 2.324 214 E HA 0.238 4.593 4.350 0.008 0.000 0.271 214 E C 0.124 176.776 176.600 0.087 0.000 1.028 214 E CA -0.345 56.089 56.400 0.057 0.000 0.890 214 E CB 0.580 30.309 29.700 0.049 0.000 1.004 214 E HN 0.156 nan 8.360 nan 0.000 0.431 215 M N 5.619 125.345 119.600 0.209 0.000 2.072 215 M HA 0.237 4.721 4.480 0.008 0.000 0.331 215 M C -0.801 175.613 176.300 0.189 0.000 1.004 215 M CA -0.967 54.494 55.300 0.269 0.000 0.952 215 M CB 0.912 33.720 32.600 0.346 0.000 1.511 215 M HN 0.514 nan 8.290 nan 0.000 0.422 216 L N 5.186 126.520 121.223 0.186 0.000 2.312 216 L HA 0.591 4.936 4.340 0.008 0.000 0.281 216 L C -1.152 175.893 176.870 0.292 0.000 1.070 216 L CA -0.029 54.920 54.840 0.181 0.000 0.805 216 L CB 0.773 42.881 42.059 0.083 0.000 1.174 216 L HN 0.620 nan 8.230 nan 0.000 0.434 217 L N 6.133 127.438 121.223 0.137 0.000 2.330 217 L HA 0.630 4.975 4.340 0.008 0.000 0.271 217 L C -2.110 174.598 176.870 -0.271 0.000 1.013 217 L CA -2.078 52.703 54.840 -0.098 0.000 0.816 217 L CB 1.792 43.730 42.059 -0.202 0.000 1.287 217 L HN 0.513 nan 8.230 nan 0.000 0.435 218 P HA 0.038 nan 4.420 nan 0.000 0.269 218 P C -0.930 176.192 177.300 -0.296 0.000 1.217 218 P CA -0.341 62.312 63.100 -0.745 0.000 0.783 218 P CB 0.437 31.627 31.700 -0.850 0.000 0.898 219 R N 1.015 121.295 120.500 -0.365 0.000 2.738 219 R HA 0.085 4.430 4.340 0.008 0.000 0.275 219 R C -0.031 176.186 176.300 -0.139 0.000 1.121 219 R CA -0.295 55.551 56.100 -0.424 0.000 1.207 219 R CB -0.649 29.133 30.300 -0.863 0.000 1.141 219 R HN 0.520 nan 8.270 nan 0.000 0.571 220 H N -1.572 117.396 119.070 -0.170 0.000 2.713 220 H HA -0.144 4.417 4.556 0.008 0.000 0.311 220 H C -1.140 174.114 175.328 -0.124 0.000 1.175 220 H CA 1.016 57.002 56.048 -0.104 0.000 1.143 220 H CB -1.066 28.666 29.762 -0.051 0.000 1.434 220 H HN 0.585 nan 8.280 nan 0.000 0.418 221 S N 0.074 115.710 115.700 -0.108 0.000 2.541 221 S HA 0.491 4.965 4.470 0.008 0.000 0.283 221 S C 0.343 174.897 174.600 -0.077 0.000 1.196 221 S CA -0.468 57.685 58.200 -0.078 0.000 1.062 221 S CB 1.831 64.974 63.200 -0.095 0.000 1.009 221 S HN 0.348 nan 8.310 nan 0.000 0.502 222 T N 3.425 117.951 114.554 -0.046 0.000 2.824 222 T HA 0.613 4.968 4.350 0.008 0.000 0.280 222 T C -0.999 173.734 174.700 0.056 0.000 0.995 222 T CA -0.418 61.631 62.100 -0.086 0.000 1.009 222 T CB 0.436 69.260 68.868 -0.074 0.000 0.955 222 T HN 0.586 nan 8.240 nan 0.000 0.452 223 Y N -0.238 120.072 120.300 0.018 0.000 2.581 223 Y HA 0.727 5.282 4.550 0.008 0.000 0.345 223 Y C -0.721 175.250 175.900 0.119 0.000 1.036 223 Y CA -1.568 56.584 58.100 0.087 0.000 1.042 223 Y CB 1.065 39.627 38.460 0.170 0.000 1.289 223 Y HN 0.681 nan 8.280 nan 0.000 0.471 224 H N 2.026 121.210 119.070 0.191 0.000 2.476 224 H HA 0.546 5.107 4.556 0.008 0.000 0.328 224 H C -1.102 174.317 175.328 0.152 0.000 1.073 224 H CA -0.767 55.342 56.048 0.101 0.000 1.229 224 H CB 0.936 30.734 29.762 0.059 0.000 1.432 224 H HN 0.783 nan 8.280 nan 0.000 0.477 225 I N 5.672 126.097 120.570 -0.241 0.000 2.363 225 I HA -0.005 4.170 4.170 0.008 0.000 0.292 225 I C 0.236 176.286 176.117 -0.112 0.000 1.075 225 I CA 0.035 61.282 61.300 -0.087 0.000 1.333 225 I CB 0.919 38.898 38.000 -0.034 0.000 1.415 225 I HN 0.771 nan 8.210 nan 0.000 0.502 226 D N 4.063 124.479 120.400 0.027 0.000 2.277 226 D HA 0.026 4.671 4.640 0.008 0.000 0.209 226 D C 0.408 176.731 176.300 0.038 0.000 0.970 226 D CA 1.038 55.087 54.000 0.082 0.000 0.874 226 D CB 0.579 41.431 40.800 0.086 0.000 0.982 226 D HN 0.525 nan 8.370 nan 0.000 0.504 227 D N -0.228 120.179 120.400 0.012 0.000 2.927 227 D HA 0.286 4.931 4.640 0.008 0.000 0.219 227 D C -1.302 175.016 176.300 0.029 0.000 1.248 227 D CA -0.314 53.699 54.000 0.021 0.000 0.861 227 D CB 2.017 42.825 40.800 0.014 0.000 1.677 227 D HN -0.195 nan 8.370 nan 0.000 0.511 228 M N 3.818 123.463 119.600 0.075 0.000 2.165 228 M HA 0.374 4.859 4.480 0.008 0.000 0.283 228 M C -0.551 175.928 176.300 0.298 0.000 0.978 228 M CA -0.603 54.792 55.300 0.157 0.000 0.948 228 M CB 2.546 35.236 32.600 0.150 0.000 1.599 228 M HN 0.335 nan 8.290 nan 0.000 0.450 229 R N 2.609 123.248 120.500 0.231 0.000 2.799 229 R HA 0.830 5.175 4.340 0.008 0.000 0.270 229 R C -1.761 174.454 176.300 -0.142 0.000 1.010 229 R CA -1.038 55.157 56.100 0.159 0.000 0.916 229 R CB 1.607 31.952 30.300 0.075 0.000 1.228 229 R HN 0.592 nan 8.270 nan 0.000 0.469 230 L N 1.940 122.964 121.223 -0.331 0.000 2.375 230 L HA 0.290 4.635 4.340 0.008 0.000 0.271 230 L C 0.652 177.415 176.870 -0.178 0.000 1.107 230 L CA -0.710 53.898 54.840 -0.385 0.000 0.806 230 L CB 1.650 43.434 42.059 -0.460 0.000 1.146 230 L HN 0.919 nan 8.230 nan 0.000 0.447 231 S N 0.176 115.788 115.700 -0.147 0.000 2.580 231 S HA -0.008 4.467 4.470 0.008 0.000 0.266 231 S C 1.241 175.795 174.600 -0.077 0.000 1.354 231 S CA -0.185 57.962 58.200 -0.088 0.000 1.008 231 S CB 1.108 64.263 63.200 -0.074 0.000 0.898 231 S HN 0.763 nan 8.310 nan 0.000 0.555 232 S N -0.071 115.599 115.700 -0.051 0.000 2.419 232 S HA -0.181 4.294 4.470 0.008 0.000 0.233 232 S C 1.315 175.890 174.600 -0.042 0.000 1.016 232 S CA 1.240 59.416 58.200 -0.041 0.000 0.974 232 S CB -0.802 62.381 63.200 -0.028 0.000 0.786 232 S HN 0.772 nan 8.310 nan 0.000 0.492 233 D N 1.934 122.307 120.400 -0.045 0.000 2.190 233 D HA -0.022 4.623 4.640 0.008 0.000 0.200 233 D C 1.757 178.026 176.300 -0.050 0.000 0.992 233 D CA 1.559 55.533 54.000 -0.043 0.000 0.854 233 D CB -0.920 39.853 40.800 -0.044 0.000 0.936 233 D HN 0.666 nan 8.370 nan 0.000 0.462 234 G N 0.144 108.901 108.800 -0.072 0.000 2.189 234 G HA2 -0.387 3.578 3.960 0.008 0.000 0.267 234 G HA3 -0.387 3.578 3.960 0.008 0.000 0.267 234 G C 1.201 176.049 174.900 -0.086 0.000 0.975 234 G CA 0.839 45.886 45.100 -0.089 0.000 0.644 234 G HN 0.446 nan 8.290 nan 0.000 0.537 235 K N -0.427 119.930 120.400 -0.070 0.000 2.361 235 K HA 0.196 4.521 4.320 0.008 0.000 0.194 235 K C 1.001 177.565 176.600 -0.060 0.000 1.032 235 K CA 0.442 56.697 56.287 -0.054 0.000 1.048 235 K CB 0.373 32.850 32.500 -0.038 0.000 0.842 235 K HN 0.531 nan 8.250 nan 0.000 0.526 236 Q N 0.358 120.107 119.800 -0.085 0.000 2.423 236 Q HA 0.435 4.780 4.340 0.008 0.000 0.278 236 Q C -1.053 174.867 176.000 -0.134 0.000 1.097 236 Q CA -0.646 55.107 55.803 -0.084 0.000 0.809 236 Q CB 2.787 31.488 28.738 -0.063 0.000 1.391 236 Q HN 0.029 nan 8.270 nan 0.000 0.428 237 I N 2.566 123.071 120.570 -0.109 0.000 2.315 237 I HA 0.253 4.428 4.170 0.008 0.000 0.291 237 I C -0.551 175.526 176.117 -0.067 0.000 1.006 237 I CA -0.608 60.626 61.300 -0.110 0.000 1.265 237 I CB 0.781 38.782 38.000 0.002 0.000 1.387 237 I HN 0.347 nan 8.210 nan 0.000 0.475 238 I N 7.835 128.369 120.570 -0.061 0.000 2.312 238 I HA 0.397 4.572 4.170 0.008 0.000 0.290 238 I C 0.060 176.154 176.117 -0.039 0.000 1.008 238 I CA -0.355 60.914 61.300 -0.052 0.000 1.226 238 I CB 0.881 38.856 38.000 -0.040 0.000 1.371 238 I HN 0.397 nan 8.210 nan 0.000 0.468 239 I N 5.588 126.101 120.570 -0.095 0.000 2.377 239 I HA 0.317 4.492 4.170 0.008 0.000 0.293 239 I C 0.103 176.102 176.117 -0.197 0.000 0.987 239 I CA -0.317 60.914 61.300 -0.116 0.000 1.185 239 I CB 1.908 39.819 38.000 -0.149 0.000 1.341 239 I HN 0.472 nan 8.210 nan 0.000 0.455 240 T N 5.389 119.854 114.554 -0.147 0.000 2.779 240 T HA 0.717 5.072 4.350 0.008 0.000 0.280 240 T C -0.278 174.333 174.700 -0.148 0.000 0.987 240 T CA -0.561 61.428 62.100 -0.185 0.000 0.966 240 T CB 1.568 70.363 68.868 -0.122 0.000 0.933 240 T HN 0.703 nan 8.240 nan 0.000 0.442 241 A N 2.527 125.224 122.820 -0.205 0.000 2.435 241 A HA 0.791 5.116 4.320 0.008 0.000 0.304 241 A C -0.151 177.446 177.584 0.022 0.000 1.064 241 A CA -0.855 51.161 52.037 -0.035 0.000 0.727 241 A CB 1.412 20.416 19.000 0.006 0.000 1.284 241 A HN 0.625 nan 8.150 nan 0.000 0.415 242 T N 2.487 117.119 114.554 0.130 0.000 2.743 242 T HA 0.410 4.765 4.350 0.008 0.000 0.292 242 T C 0.035 174.848 174.700 0.187 0.000 0.972 242 T CA -0.115 62.040 62.100 0.092 0.000 0.967 242 T CB 0.460 69.379 68.868 0.085 0.000 0.926 242 T HN 0.613 nan 8.240 nan 0.000 0.459 243 M N 4.279 123.957 119.600 0.130 0.000 2.217 243 M HA 0.317 4.802 4.480 0.008 0.000 0.352 243 M C 0.622 176.977 176.300 0.091 0.000 1.376 243 M CA 0.150 55.513 55.300 0.105 0.000 1.107 243 M CB 0.175 32.758 32.600 -0.029 0.000 1.723 243 M HN 0.670 nan 8.290 nan 0.000 0.461 244 M N 2.253 121.909 119.600 0.093 0.000 2.691 244 M HA 0.449 4.934 4.480 0.008 0.000 0.261 244 M C 0.872 177.188 176.300 0.027 0.000 1.227 244 M CA 0.634 55.971 55.300 0.061 0.000 1.197 244 M CB 0.408 33.045 32.600 0.062 0.000 1.294 244 M HN 0.851 nan 8.290 nan 0.000 0.508 245 G N -0.577 108.227 108.800 0.006 0.000 2.369 245 G HA2 0.095 4.060 3.960 0.008 0.000 0.293 245 G HA3 0.095 4.060 3.960 0.008 0.000 0.293 245 G C -1.445 173.431 174.900 -0.039 0.000 1.301 245 G CA -0.652 44.433 45.100 -0.024 0.000 0.913 245 G HN 0.029 nan 8.290 nan 0.000 0.540 246 T N -1.100 113.420 114.554 -0.057 0.000 2.918 246 T HA 0.661 5.016 4.350 0.008 0.000 0.286 246 T C 1.370 176.059 174.700 -0.019 0.000 1.026 246 T CA 0.899 62.967 62.100 -0.053 0.000 1.031 246 T CB 1.396 70.191 68.868 -0.121 0.000 1.046 246 T HN 1.826 nan 8.240 nan 0.000 0.479 247 A N 3.776 126.608 122.820 0.019 0.000 2.169 247 A HA 0.294 4.619 4.320 0.008 0.000 0.212 247 A C 0.769 178.320 177.584 -0.054 0.000 1.153 247 A CA 0.275 52.309 52.037 -0.004 0.000 0.756 247 A CB -0.138 18.878 19.000 0.025 0.000 0.813 247 A HN 0.677 nan 8.150 nan 0.000 0.471 248 I N 2.051 122.589 120.570 -0.053 0.000 2.276 248 I HA 0.198 4.373 4.170 0.008 0.000 0.290 248 I C -0.791 175.312 176.117 -0.023 0.000 1.109 248 I CA -0.097 61.171 61.300 -0.053 0.000 1.229 248 I CB -0.627 37.346 38.000 -0.045 0.000 1.452 248 I HN 0.165 nan 8.210 nan 0.000 0.497 249 N N 7.548 126.238 118.700 -0.017 0.000 2.844 249 N HA 0.274 5.019 4.740 0.008 0.000 0.268 249 N C -2.312 173.202 175.510 0.006 0.000 1.574 249 N CA -0.752 52.298 53.050 -0.000 0.000 0.838 249 N CB 1.458 39.942 38.487 -0.006 0.000 1.177 249 N HN 0.365 nan 8.380 nan 0.000 0.495 250 P HA 0.142 nan 4.420 nan 0.000 0.272 250 P C 0.567 177.876 177.300 0.016 0.000 1.223 250 P CA -0.108 63.001 63.100 0.015 0.000 0.784 250 P CB 1.773 33.489 31.700 0.026 0.000 0.923 251 K N 0.000 120.405 120.400 0.009 0.000 2.780 251 K HA 0.000 4.325 4.320 0.008 0.000 0.191 251 K CA 0.000 56.292 56.287 0.008 0.000 0.838 251 K CB 0.000 32.503 32.500 0.004 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543