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 3dy3_1_X DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QKSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYDNKP ELYQIDYLGT KVELPYGAHG YSGFYTFSLL DHHYRPDMTT DATA SEQUENCE EEGLDLLKLC VQELEKRMPM DFKGVIVKIV DKDXGIRQVD DFQAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.347 176.300 0.078 0.000 1.140 -1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 -1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 I N 1.196 121.709 120.570 -0.094 0.000 2.336 2 I HA 0.340 4.510 4.170 0.000 0.000 0.292 2 I C -0.474 175.580 176.117 -0.105 0.000 0.991 2 I CA -0.577 60.626 61.300 -0.162 0.000 1.227 2 I CB 1.153 38.888 38.000 -0.441 0.000 1.366 2 I HN 0.135 nan 8.210 nan 0.000 0.466 3 I N 8.065 128.609 120.570 -0.044 0.000 2.493 3 I HA 0.413 4.583 4.170 0.000 0.000 0.279 3 I C -0.373 175.739 176.117 -0.009 0.000 1.045 3 I CA -0.272 61.022 61.300 -0.010 0.000 1.106 3 I CB 1.332 39.382 38.000 0.083 0.000 1.216 3 I HN 0.406 nan 8.210 nan 0.000 0.459 4 L N 4.649 125.855 121.223 -0.029 0.000 2.333 4 L HA 0.945 5.285 4.340 0.000 0.000 0.269 4 L C 0.323 177.199 176.870 0.009 0.000 1.010 4 L CA -0.614 54.227 54.840 0.001 0.000 0.818 4 L CB 2.558 44.612 42.059 -0.007 0.000 1.306 4 L HN 0.641 nan 8.230 nan 0.000 0.430 5 G N 2.094 110.921 108.800 0.044 0.000 2.753 5 G HA2 0.661 4.621 3.960 0.000 0.000 0.297 5 G HA3 0.661 4.621 3.960 0.000 0.000 0.297 5 G C -2.013 172.931 174.900 0.073 0.000 1.430 5 G CA -0.304 44.819 45.100 0.037 0.000 1.040 5 G HN 0.540 nan 8.290 nan 0.000 0.530 6 I N 1.309 121.922 120.570 0.072 0.000 2.571 6 I HA 0.599 4.769 4.170 0.000 0.000 0.289 6 I C -0.611 175.573 176.117 0.112 0.000 1.115 6 I CA -1.093 60.273 61.300 0.111 0.000 1.045 6 I CB 1.812 39.897 38.000 0.141 0.000 1.238 6 I HN 0.514 nan 8.210 nan 0.000 0.424 7 R N 7.741 128.307 120.500 0.111 0.000 2.198 7 R HA 0.560 4.900 4.340 0.000 0.000 0.339 7 R C -0.594 175.867 176.300 0.268 0.000 1.020 7 R CA -0.479 55.699 56.100 0.129 0.000 0.864 7 R CB 1.055 31.378 30.300 0.039 0.000 1.105 7 R HN 0.614 nan 8.270 nan 0.000 0.463 8 V N 1.716 121.752 119.914 0.204 0.000 4.175 8 V HA 0.352 4.472 4.120 0.000 0.000 0.272 8 V C 0.018 176.181 176.094 0.116 0.000 1.171 8 V CA -0.744 61.659 62.300 0.172 0.000 0.803 8 V CB 0.154 32.043 31.823 0.110 0.000 1.223 8 V HN 0.710 nan 8.190 nan 0.000 0.413 9 Q N 0.352 120.191 119.800 0.065 0.000 2.244 9 Q HA 0.191 4.531 4.340 0.000 0.000 0.278 9 Q C 0.726 176.782 176.000 0.094 0.000 1.093 9 Q CA 0.995 56.832 55.803 0.056 0.000 0.916 9 Q CB -0.052 28.701 28.738 0.026 0.000 1.159 9 Q HN 0.720 nan 8.270 nan 0.000 0.384 10 K N 1.335 121.679 120.400 -0.094 0.000 7.912 10 K HA -0.362 3.958 4.320 0.000 0.000 0.411 10 K C 0.189 176.711 176.600 -0.130 0.000 0.571 10 K CA 2.355 58.583 56.287 -0.098 0.000 1.414 10 K CB -1.602 30.833 32.500 -0.109 0.000 0.802 10 K HN 0.837 nan 8.250 nan 0.000 1.004 11 S N 0.069 115.866 115.700 0.161 0.000 2.718 11 S HA 0.636 5.106 4.470 0.000 0.000 0.300 11 S C -0.300 174.377 174.600 0.127 0.000 1.117 11 S CA -1.022 57.264 58.200 0.143 0.000 1.002 11 S CB 2.368 65.604 63.200 0.060 0.000 1.092 11 S HN 0.159 nan 8.310 nan 0.000 0.542 12 V N 1.383 121.363 119.914 0.110 0.000 2.604 12 V HA 0.523 4.643 4.120 0.000 0.000 0.305 12 V C -0.609 175.521 176.094 0.061 0.000 1.043 12 V CA -0.712 61.638 62.300 0.082 0.000 0.888 12 V CB 1.369 33.235 31.823 0.071 0.000 0.995 12 V HN 0.868 nan 8.190 nan 0.000 0.429 13 I N 5.161 125.762 120.570 0.052 0.000 2.404 13 I HA 0.511 4.681 4.170 0.000 0.000 0.293 13 I C -0.817 175.303 176.117 0.005 0.000 0.992 13 I CA -0.478 60.837 61.300 0.025 0.000 1.149 13 I CB 1.715 39.733 38.000 0.031 0.000 1.315 13 I HN 0.309 nan 8.210 nan 0.000 0.446 14 L N 5.842 127.051 121.223 -0.024 0.000 2.333 14 L HA 0.772 5.112 4.340 0.000 0.000 0.280 14 L C -0.231 176.584 176.870 -0.092 0.000 1.004 14 L CA -0.630 54.186 54.840 -0.040 0.000 0.820 14 L CB 1.913 43.956 42.059 -0.027 0.000 1.247 14 L HN 0.661 nan 8.230 nan 0.000 0.416 15 A N 2.277 125.034 122.820 -0.105 0.000 2.331 15 A HA 0.853 5.173 4.320 0.000 0.000 0.320 15 A C -0.635 176.873 177.584 -0.126 0.000 1.138 15 A CA -0.420 51.522 52.037 -0.159 0.000 0.790 15 A CB 1.447 20.332 19.000 -0.191 0.000 1.206 15 A HN 0.588 nan 8.150 nan 0.000 0.470 16 S N 1.109 116.735 115.700 -0.124 0.000 2.614 16 S HA 0.533 5.003 4.470 0.000 0.000 0.288 16 S C 0.047 174.606 174.600 -0.069 0.000 1.137 16 S CA -0.515 57.618 58.200 -0.111 0.000 0.992 16 S CB 1.611 64.730 63.200 -0.136 0.000 1.026 16 S HN 1.238 nan 8.310 nan 0.000 0.486 17 S N 2.445 118.106 115.700 -0.066 0.000 2.563 17 S HA 0.166 4.636 4.470 0.000 0.000 0.284 17 S C 0.554 175.200 174.600 0.078 0.000 1.331 17 S CA -0.290 57.944 58.200 0.057 0.000 1.047 17 S CB 0.465 63.688 63.200 0.038 0.000 0.859 17 S HN 0.740 nan 8.310 nan 0.000 0.514 18 K N 0.760 121.241 120.400 0.134 0.000 2.361 18 K HA 0.241 4.561 4.320 0.000 0.000 0.194 18 K C 0.748 177.397 176.600 0.083 0.000 1.032 18 K CA 0.359 56.696 56.287 0.083 0.000 1.048 18 K CB 0.194 32.739 32.500 0.075 0.000 0.842 18 K HN 0.755 nan 8.250 nan 0.000 0.526 19 A N 1.478 124.367 122.820 0.115 0.000 2.388 19 A HA 0.320 4.640 4.320 0.000 0.000 0.257 19 A C -0.167 177.466 177.584 0.081 0.000 1.095 19 A CA -0.164 51.929 52.037 0.093 0.000 0.791 19 A CB 0.584 19.651 19.000 0.113 0.000 1.029 19 A HN -0.003 nan 8.150 nan 0.000 0.489 20 V N 3.479 123.431 119.914 0.064 0.000 2.340 20 V HA 0.307 4.427 4.120 0.000 0.000 0.277 20 V C -0.053 176.072 176.094 0.052 0.000 1.017 20 V CA -0.290 62.047 62.300 0.061 0.000 0.820 20 V CB 1.298 33.155 31.823 0.057 0.000 1.028 20 V HN 0.960 nan 8.190 nan 0.000 0.436 21 T N 5.378 119.964 114.554 0.053 0.000 2.829 21 T HA 0.537 4.887 4.350 0.000 0.000 0.282 21 T C -0.003 174.721 174.700 0.039 0.000 0.990 21 T CA -0.652 61.474 62.100 0.044 0.000 1.028 21 T CB 1.116 70.012 68.868 0.047 0.000 0.951 21 T HN 0.322 nan 8.240 nan 0.000 0.460 22 R N 2.506 123.024 120.500 0.031 0.000 2.443 22 R HA 0.491 4.831 4.340 0.000 0.000 0.287 22 R C 0.993 177.306 176.300 0.021 0.000 1.425 22 R CA 0.007 56.123 56.100 0.027 0.000 1.300 22 R CB 0.517 30.832 30.300 0.025 0.000 1.129 22 R HN 1.069 nan 8.270 nan 0.000 0.577 23 G N 2.598 111.411 108.800 0.021 0.000 2.720 23 G HA2 -0.382 3.578 3.960 0.000 0.000 0.293 23 G HA3 -0.382 3.578 3.960 0.000 0.000 0.293 23 G C 0.790 175.700 174.900 0.016 0.000 1.256 23 G CA 0.364 45.474 45.100 0.017 0.000 0.974 23 G HN 0.520 nan 8.290 nan 0.000 0.551 24 I N 1.385 121.963 120.570 0.014 0.000 3.228 24 I HA 0.365 4.535 4.170 0.000 0.000 0.279 24 I C 0.546 176.670 176.117 0.012 0.000 1.221 24 I CA 1.168 62.475 61.300 0.011 0.000 1.458 24 I CB 0.018 38.023 38.000 0.009 0.000 1.105 24 I HN 0.284 nan 8.210 nan 0.000 0.445 25 S N 0.189 115.897 115.700 0.014 0.000 2.532 25 S HA 0.444 4.914 4.470 0.000 0.000 0.301 25 S C -0.474 174.137 174.600 0.019 0.000 1.083 25 S CA -0.534 57.675 58.200 0.014 0.000 1.025 25 S CB 2.419 65.627 63.200 0.013 0.000 1.056 25 S HN -0.075 nan 8.310 nan 0.000 0.494 26 V N 4.569 124.494 119.914 0.018 0.000 2.353 26 V HA 0.176 4.296 4.120 0.000 0.000 0.264 26 V C 1.057 177.165 176.094 0.022 0.000 1.049 26 V CA -0.088 62.226 62.300 0.023 0.000 0.896 26 V CB 0.151 31.986 31.823 0.019 0.000 1.025 26 V HN 0.840 nan 8.190 nan 0.000 0.475 27 L N 2.972 124.211 121.223 0.027 0.000 2.156 27 L HA 0.141 4.481 4.340 0.000 0.000 0.208 27 L C 1.147 178.033 176.870 0.027 0.000 1.095 27 L CA 1.246 56.101 54.840 0.026 0.000 0.770 27 L CB -0.110 41.965 42.059 0.028 0.000 0.914 27 L HN 0.526 nan 8.230 nan 0.000 0.439 28 K N -0.353 120.066 120.400 0.032 0.000 2.536 28 K HA 0.176 4.496 4.320 0.000 0.000 0.269 28 K C -1.266 175.355 176.600 0.035 0.000 0.965 28 K CA -0.354 55.953 56.287 0.032 0.000 0.860 28 K CB 1.892 34.415 32.500 0.037 0.000 1.423 28 K HN -0.086 nan 8.250 nan 0.000 0.438 29 D N -0.487 119.932 120.400 0.032 0.000 2.594 29 D HA 0.037 4.677 4.640 0.000 0.000 0.256 29 D C -0.411 175.911 176.300 0.036 0.000 1.393 29 D CA -0.202 53.818 54.000 0.033 0.000 0.797 29 D CB 0.306 41.119 40.800 0.020 0.000 1.110 29 D HN 0.294 nan 8.370 nan 0.000 0.495 30 S N -0.871 114.850 115.700 0.036 0.000 2.825 30 S HA 0.242 4.712 4.470 0.000 0.000 0.242 30 S C -0.704 173.916 174.600 0.032 0.000 0.980 30 S CA -0.857 57.363 58.200 0.033 0.000 1.107 30 S CB -0.096 63.121 63.200 0.028 0.000 1.172 30 S HN 0.028 nan 8.310 nan 0.000 0.483 31 D N 1.987 122.409 120.400 0.036 0.000 2.277 31 D HA 0.317 4.957 4.640 0.000 0.000 0.249 31 D C -0.829 175.478 176.300 0.012 0.000 1.134 31 D CA 0.070 54.091 54.000 0.035 0.000 0.863 31 D CB 0.962 41.791 40.800 0.048 0.000 1.143 31 D HN 0.183 nan 8.370 nan 0.000 0.458 32 D N 3.316 123.720 120.400 0.006 0.000 2.441 32 D HA 0.094 4.734 4.640 0.000 0.000 0.221 32 D C -0.428 175.819 176.300 -0.089 0.000 1.156 32 D CA -0.368 53.613 54.000 -0.031 0.000 0.896 32 D CB 0.486 41.280 40.800 -0.009 0.000 1.028 32 D HN 0.295 nan 8.370 nan 0.000 0.509 33 K N 2.359 122.638 120.400 -0.203 0.000 3.216 33 K HA 0.138 4.458 4.320 0.000 0.000 0.277 33 K C 0.061 176.096 176.600 -0.941 0.000 1.246 33 K CA -0.008 55.955 56.287 -0.541 0.000 1.227 33 K CB 0.266 32.508 32.500 -0.431 0.000 1.487 33 K HN 0.192 nan 8.250 nan 0.000 0.341 34 T N -0.254 113.991 114.554 -0.516 0.000 2.889 34 T HA 0.422 4.772 4.350 0.000 0.000 0.315 34 T C -1.651 173.098 174.700 0.083 0.000 1.291 34 T CA -0.931 61.006 62.100 -0.273 0.000 1.028 34 T CB 1.116 69.894 68.868 -0.151 0.000 1.235 34 T HN 0.089 nan 8.240 nan 0.000 0.491 35 R N 2.230 122.842 120.500 0.187 0.000 2.744 35 R HA 0.371 4.711 4.340 0.000 0.000 0.279 35 R C -0.923 175.433 176.300 0.094 0.000 0.977 35 R CA -0.782 55.419 56.100 0.168 0.000 0.906 35 R CB 1.874 32.299 30.300 0.208 0.000 1.197 35 R HN 0.767 nan 8.270 nan 0.000 0.463 36 Q N 3.377 123.210 119.800 0.055 0.000 2.322 36 Q HA 0.241 4.581 4.340 0.000 0.000 0.256 36 Q C 0.281 176.293 176.000 0.020 0.000 0.960 36 Q CA -0.166 55.654 55.803 0.030 0.000 0.934 36 Q CB 0.830 29.573 28.738 0.007 0.000 1.200 36 Q HN 0.639 nan 8.270 nan 0.000 0.435 37 L N 2.153 123.390 121.223 0.023 0.000 2.179 37 L HA 0.089 4.429 4.340 0.000 0.000 0.208 37 L C 0.595 177.461 176.870 -0.007 0.000 1.096 37 L CA 0.410 55.252 54.840 0.004 0.000 0.779 37 L CB -0.192 41.875 42.059 0.012 0.000 0.922 37 L HN 0.682 nan 8.230 nan 0.000 0.443 38 S N -3.589 112.111 115.700 0.001 0.000 2.587 38 S HA 0.316 4.787 4.470 0.000 0.000 0.269 38 S C -2.383 172.198 174.600 -0.032 0.000 1.154 38 S CA -1.049 57.149 58.200 -0.004 0.000 0.824 38 S CB 1.391 64.602 63.200 0.017 0.000 1.118 38 S HN -0.270 nan 8.310 nan 0.000 0.462 39 P HA -0.203 nan 4.420 nan 0.000 0.218 39 P C 0.363 177.403 177.300 -0.434 0.000 1.150 39 P CA 1.883 64.830 63.100 -0.255 0.000 0.841 39 P CB -0.388 31.140 31.700 -0.287 0.000 0.784 40 H N -2.452 116.633 119.070 0.027 0.000 2.581 40 H HA 0.324 4.880 4.556 0.000 0.000 0.275 40 H C -0.225 175.146 175.328 0.073 0.000 1.126 40 H CA -0.034 56.050 56.048 0.060 0.000 1.097 40 H CB 0.322 30.139 29.762 0.092 0.000 1.626 40 H HN -0.034 nan 8.280 nan 0.000 0.565 41 T N 1.463 116.081 114.554 0.108 0.000 2.928 41 T HA 0.409 4.759 4.350 0.000 0.000 0.296 41 T C -1.223 173.519 174.700 0.070 0.000 1.000 41 T CA -0.578 61.583 62.100 0.101 0.000 0.989 41 T CB 1.856 70.777 68.868 0.088 0.000 1.005 41 T HN 0.018 nan 8.240 nan 0.000 0.442 42 L N 3.508 124.779 121.223 0.080 0.000 2.362 42 L HA 0.823 5.163 4.340 0.000 0.000 0.271 42 L C -1.029 175.895 176.870 0.089 0.000 1.002 42 L CA -0.779 54.101 54.840 0.067 0.000 0.818 42 L CB 1.891 43.977 42.059 0.045 0.000 1.298 42 L HN 0.760 nan 8.230 nan 0.000 0.420 43 M N 3.763 123.425 119.600 0.103 0.000 2.259 43 M HA 0.583 5.063 4.480 0.000 0.000 0.304 43 M C -0.930 175.450 176.300 0.133 0.000 1.019 43 M CA -0.337 55.051 55.300 0.147 0.000 0.922 43 M CB 1.773 34.488 32.600 0.192 0.000 1.600 43 M HN 0.800 nan 8.290 nan 0.000 0.433 44 S N 3.756 119.505 115.700 0.081 0.000 2.651 44 S HA 0.922 5.392 4.470 0.000 0.000 0.291 44 S C -0.783 173.841 174.600 0.040 0.000 1.141 44 S CA -0.595 57.545 58.200 -0.101 0.000 1.027 44 S CB 1.380 64.530 63.200 -0.084 0.000 1.043 44 S HN 0.651 nan 8.310 nan 0.000 0.530 45 F N -2.377 117.624 119.950 0.086 0.000 2.693 45 F HA 0.937 5.464 4.527 0.000 0.000 0.309 45 F C -0.792 175.037 175.800 0.049 0.000 1.129 45 F CA -1.216 56.831 58.000 0.079 0.000 0.948 45 F CB 1.076 40.131 39.000 0.092 0.000 1.315 45 F HN 0.963 nan 8.300 nan 0.000 0.447 46 A N 0.674 123.670 122.820 0.294 0.000 2.604 46 A HA 0.996 5.316 4.320 0.000 0.000 0.295 46 A C -0.301 177.335 177.584 0.086 0.000 1.067 46 A CA -0.200 51.943 52.037 0.176 0.000 0.683 46 A CB 1.172 20.225 19.000 0.088 0.000 1.281 46 A HN 2.633 nan 8.150 nan 0.000 0.407 47 G N -0.119 108.715 108.800 0.056 0.000 2.334 47 G HA2 0.468 4.428 3.960 0.000 0.000 0.249 47 G HA3 0.468 4.428 3.960 0.000 0.000 0.249 47 G C -0.673 174.222 174.900 -0.007 0.000 1.327 47 G CA 0.010 45.100 45.100 -0.015 0.000 0.979 47 G HN 1.329 nan 8.290 nan 0.000 0.471 48 E N 1.002 121.180 120.200 -0.038 0.000 2.481 48 E HA 0.476 4.826 4.350 0.000 0.000 0.263 48 E C 1.563 178.170 176.600 0.012 0.000 0.992 48 E CA 1.353 57.739 56.400 -0.023 0.000 0.938 48 E CB 0.963 30.641 29.700 -0.035 0.000 0.933 48 E HN 1.398 nan 8.360 nan 0.000 0.453 49 A N 4.279 127.108 122.820 0.016 0.000 1.863 49 A HA -0.244 4.076 4.320 0.000 0.000 0.218 49 A C 1.964 179.570 177.584 0.035 0.000 1.233 49 A CA 2.557 54.612 52.037 0.030 0.000 0.655 49 A CB -1.531 17.483 19.000 0.024 0.000 0.839 49 A HN 0.770 nan 8.150 nan 0.000 0.454 50 G N -1.147 107.672 108.800 0.032 0.000 2.396 50 G HA2 -0.076 3.884 3.960 0.000 0.000 0.214 50 G HA3 -0.076 3.884 3.960 0.000 0.000 0.214 50 G C 1.054 175.987 174.900 0.055 0.000 1.166 50 G CA 1.115 46.239 45.100 0.040 0.000 0.793 50 G HN 0.463 nan 8.290 nan 0.000 0.533 51 D N 0.640 121.089 120.400 0.083 0.000 2.149 51 D HA -0.135 4.505 4.640 0.000 0.000 0.194 51 D C 2.497 178.820 176.300 0.038 0.000 1.001 51 D CA 1.498 55.599 54.000 0.167 0.000 0.849 51 D CB -0.831 40.084 40.800 0.191 0.000 0.939 51 D HN 0.188 nan 8.370 nan 0.000 0.449 52 T N 0.449 114.985 114.554 -0.029 0.000 2.544 52 T HA -0.169 4.181 4.350 0.000 0.000 0.264 52 T C 2.149 176.585 174.700 -0.440 0.000 1.096 52 T CA 1.828 63.834 62.100 -0.156 0.000 1.181 52 T CB -0.475 68.393 68.868 -0.000 0.000 0.864 52 T HN -0.032 nan 8.240 nan 0.000 0.415 53 V N 1.472 121.194 119.914 -0.320 0.000 2.453 53 V HA -0.118 4.003 4.120 0.000 0.000 0.247 53 V C 2.775 178.753 176.094 -0.194 0.000 1.048 53 V CA 1.404 63.499 62.300 -0.342 0.000 1.049 53 V CB -0.577 31.193 31.823 -0.088 0.000 0.672 53 V HN 0.440 nan 8.190 nan 0.000 0.457 54 Q N -0.842 118.916 119.800 -0.069 0.000 2.096 54 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 54 Q C 2.137 178.119 176.000 -0.029 0.000 0.982 54 Q CA 2.152 57.966 55.803 0.018 0.000 0.850 54 Q CB -0.425 28.395 28.738 0.137 0.000 0.901 54 Q HN 0.702 nan 8.270 nan 0.000 0.422 55 F N 0.763 120.502 119.950 -0.351 0.000 2.113 55 F HA -0.153 4.374 4.527 0.000 0.000 0.297 55 F C 2.240 177.887 175.800 -0.254 0.000 1.103 55 F CA 1.279 58.965 58.000 -0.523 0.000 1.248 55 F CB -0.166 38.371 39.000 -0.772 0.000 0.999 55 F HN 0.053 nan 8.300 nan 0.000 0.475 56 A N 0.343 122.965 122.820 -0.330 0.000 1.883 56 A HA -0.250 4.070 4.320 0.000 0.000 0.217 56 A C 2.071 179.526 177.584 -0.216 0.000 1.186 56 A CA 2.112 53.953 52.037 -0.327 0.000 0.624 56 A CB -1.002 17.697 19.000 -0.502 0.000 0.822 56 A HN 0.578 nan 8.150 nan 0.000 0.444 57 E N -1.823 118.290 120.200 -0.146 0.000 2.150 57 E HA -0.199 4.151 4.350 0.000 0.000 0.193 57 E C 1.866 178.434 176.600 -0.053 0.000 0.985 57 E CA 1.361 57.725 56.400 -0.061 0.000 0.814 57 E CB -0.305 29.386 29.700 -0.014 0.000 0.752 57 E HN 0.828 nan 8.360 nan 0.000 0.466 58 Y N 1.518 121.707 120.300 -0.185 0.000 2.181 58 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 58 Y C 1.953 177.755 175.900 -0.163 0.000 1.146 58 Y CA 1.155 59.166 58.100 -0.149 0.000 1.164 58 Y CB -0.061 38.306 38.460 -0.156 0.000 0.982 58 Y HN -0.063 nan 8.280 nan 0.000 0.515 59 I N 0.891 121.172 120.570 -0.482 0.000 2.202 59 I HA -0.304 3.866 4.170 0.000 0.000 0.242 59 I C 2.494 178.465 176.117 -0.244 0.000 1.091 59 I CA 1.745 62.789 61.300 -0.426 0.000 1.368 59 I CB -1.458 36.287 38.000 -0.426 0.000 1.058 59 I HN 0.421 nan 8.210 nan 0.000 0.410 60 Q N 1.046 120.740 119.800 -0.178 0.000 2.014 60 Q HA -0.245 4.095 4.340 0.000 0.000 0.207 60 Q C 2.336 178.268 176.000 -0.112 0.000 0.993 60 Q CA 2.683 58.424 55.803 -0.102 0.000 0.850 60 Q CB -0.104 28.602 28.738 -0.053 0.000 0.916 60 Q HN 0.464 nan 8.270 nan 0.000 0.417 61 A N 0.689 123.439 122.820 -0.118 0.000 1.917 61 A HA -0.300 4.020 4.320 0.000 0.000 0.219 61 A C 1.754 179.259 177.584 -0.131 0.000 1.182 61 A CA 2.137 54.117 52.037 -0.095 0.000 0.633 61 A CB -0.991 17.972 19.000 -0.062 0.000 0.819 61 A HN 0.600 nan 8.150 nan 0.000 0.448 62 N N -0.324 118.239 118.700 -0.228 0.000 2.142 62 N HA -0.071 4.669 4.740 0.000 0.000 0.186 62 N C 1.491 176.862 175.510 -0.231 0.000 1.023 62 N CA 1.492 54.395 53.050 -0.245 0.000 0.852 62 N CB -0.172 38.114 38.487 -0.337 0.000 0.998 62 N HN 0.404 nan 8.380 nan 0.000 0.424 63 I N 1.131 121.565 120.570 -0.227 0.000 2.315 63 I HA -0.187 3.983 4.170 0.000 0.000 0.248 63 I C 1.900 177.981 176.117 -0.059 0.000 1.117 63 I CA 1.261 62.453 61.300 -0.180 0.000 1.404 63 I CB -1.158 36.753 38.000 -0.149 0.000 1.071 63 I HN 0.310 nan 8.210 nan 0.000 0.419 64 Q N 0.137 119.904 119.800 -0.055 0.000 2.124 64 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 64 Q C 2.307 178.303 176.000 -0.007 0.000 0.977 64 Q CA 1.172 56.963 55.803 -0.020 0.000 0.850 64 Q CB -0.217 28.505 28.738 -0.026 0.000 0.901 64 Q HN 0.352 nan 8.270 nan 0.000 0.429 65 L N -0.337 120.870 121.223 -0.026 0.000 2.027 65 L HA -0.193 4.147 4.340 0.000 0.000 0.206 65 L C 2.177 179.039 176.870 -0.014 0.000 1.074 65 L CA 1.713 56.537 54.840 -0.027 0.000 0.745 65 L CB -0.675 41.359 42.059 -0.043 0.000 0.898 65 L HN 0.165 nan 8.230 nan 0.000 0.433 66 Y N -0.302 119.926 120.300 -0.121 0.000 2.165 66 Y HA -0.296 4.254 4.550 0.000 0.000 0.286 66 Y C 2.612 178.483 175.900 -0.049 0.000 1.155 66 Y CA 2.006 60.042 58.100 -0.107 0.000 1.164 66 Y CB -0.211 38.150 38.460 -0.166 0.000 0.978 66 Y HN 0.284 nan 8.280 nan 0.000 0.513 67 S N 0.593 116.425 115.700 0.220 0.000 2.353 67 S HA -0.244 4.226 4.470 0.000 0.000 0.222 67 S C 1.993 176.632 174.600 0.065 0.000 1.035 67 S CA 1.806 60.106 58.200 0.166 0.000 1.025 67 S CB -0.560 62.698 63.200 0.096 0.000 0.902 67 S HN 0.484 nan 8.310 nan 0.000 0.440 68 I N 0.971 121.551 120.570 0.017 0.000 2.179 68 I HA -0.199 3.972 4.170 0.000 0.000 0.242 68 I C 2.786 178.877 176.117 -0.043 0.000 1.088 68 I CA 1.172 62.466 61.300 -0.009 0.000 1.357 68 I CB -0.244 37.748 38.000 -0.014 0.000 1.051 68 I HN 0.229 nan 8.210 nan 0.000 0.409 69 R N 0.717 121.159 120.500 -0.096 0.000 2.091 69 R HA -0.223 4.117 4.340 0.000 0.000 0.238 69 R C 1.711 177.912 176.300 -0.165 0.000 1.136 69 R CA 1.761 57.773 56.100 -0.146 0.000 0.959 69 R CB 0.029 30.197 30.300 -0.220 0.000 0.856 69 R HN 0.180 nan 8.270 nan 0.000 0.437 70 E N 0.108 120.185 120.200 -0.204 0.000 2.472 70 E HA -0.008 4.342 4.350 0.000 0.000 0.196 70 E C -0.625 175.995 176.600 0.034 0.000 1.033 70 E CA 0.234 56.548 56.400 -0.143 0.000 0.886 70 E CB 0.281 29.825 29.700 -0.260 0.000 0.944 70 E HN 0.247 nan 8.360 nan 0.000 0.492 71 D N -0.073 120.360 120.400 0.055 0.000 2.697 71 D HA -0.281 4.359 4.640 0.000 0.000 0.235 71 D C -1.415 175.018 176.300 0.222 0.000 1.167 71 D CA 0.769 54.828 54.000 0.098 0.000 0.656 71 D CB -1.159 39.682 40.800 0.067 0.000 1.025 71 D HN 0.262 nan 8.370 nan 0.000 0.419 72 Y N -0.701 119.637 120.300 0.063 0.000 2.604 72 Y HA 0.358 4.908 4.550 0.000 0.000 0.331 72 Y C -1.105 174.869 175.900 0.123 0.000 1.158 72 Y CA -1.036 57.119 58.100 0.092 0.000 1.056 72 Y CB 1.329 39.857 38.460 0.112 0.000 1.330 72 Y HN -0.000 nan 8.280 nan 0.000 0.457 73 E N 4.908 125.032 120.200 -0.127 0.000 2.092 73 E HA 0.406 4.756 4.350 0.000 0.000 0.271 73 E C -1.228 175.389 176.600 0.028 0.000 0.919 73 E CA -0.529 55.860 56.400 -0.018 0.000 0.760 73 E CB 0.741 30.413 29.700 -0.047 0.000 1.106 73 E HN 0.681 nan 8.360 nan 0.000 0.408 74 L N 3.379 124.629 121.223 0.045 0.000 2.514 74 L HA -0.015 4.325 4.340 0.000 0.000 0.280 74 L C 0.852 177.713 176.870 -0.014 0.000 1.223 74 L CA 0.122 54.941 54.840 -0.036 0.000 0.864 74 L CB 0.456 42.324 42.059 -0.317 0.000 1.118 74 L HN 0.651 nan 8.230 nan 0.000 0.494 75 S N 2.441 118.149 115.700 0.013 0.000 2.576 75 S HA 0.118 4.588 4.470 0.000 0.000 0.272 75 S C -1.823 172.784 174.600 0.012 0.000 1.352 75 S CA -1.048 57.161 58.200 0.014 0.000 1.021 75 S CB 0.750 63.964 63.200 0.024 0.000 0.887 75 S HN 0.433 nan 8.310 nan 0.000 0.542 76 P HA -0.135 nan 4.420 nan 0.000 0.215 76 P C 1.872 179.208 177.300 0.059 0.000 1.153 76 P CA 0.916 64.090 63.100 0.123 0.000 0.853 76 P CB -0.014 31.818 31.700 0.219 0.000 0.788 77 Q N -0.113 119.731 119.800 0.073 0.000 2.096 77 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 77 Q C 2.012 177.902 176.000 -0.184 0.000 0.982 77 Q CA 2.277 58.012 55.803 -0.114 0.000 0.850 77 Q CB -0.878 27.890 28.738 0.050 0.000 0.901 77 Q HN 0.112 nan 8.270 nan 0.000 0.422 78 A N -0.206 122.559 122.820 -0.093 0.000 1.898 78 A HA -0.104 4.216 4.320 0.000 0.000 0.216 78 A C 2.374 179.902 177.584 -0.094 0.000 1.181 78 A CA 1.531 53.510 52.037 -0.096 0.000 0.620 78 A CB -0.686 18.249 19.000 -0.108 0.000 0.819 78 A HN 0.253 nan 8.150 nan 0.000 0.442 79 V N 0.991 120.848 119.914 -0.095 0.000 2.343 79 V HA -0.240 3.880 4.120 0.000 0.000 0.247 79 V C 3.019 179.109 176.094 -0.007 0.000 1.051 79 V CA 2.385 64.659 62.300 -0.044 0.000 1.036 79 V CB -0.831 30.974 31.823 -0.030 0.000 0.654 79 V HN 0.829 nan 8.190 nan 0.000 0.451 80 S N -0.659 114.946 115.700 -0.159 0.000 2.402 80 S HA -0.160 4.310 4.470 0.000 0.000 0.229 80 S C 2.022 176.519 174.600 -0.171 0.000 1.021 80 S CA 1.606 59.657 58.200 -0.248 0.000 0.974 80 S CB -0.373 62.351 63.200 -0.793 0.000 0.800 80 S HN 0.500 nan 8.310 nan 0.000 0.484 81 S N 1.109 116.722 115.700 -0.146 0.000 2.387 81 S HA 0.096 4.566 4.470 0.000 0.000 0.226 81 S C 1.305 175.913 174.600 0.013 0.000 1.026 81 S CA 1.044 59.201 58.200 -0.071 0.000 0.972 81 S CB -0.618 62.550 63.200 -0.054 0.000 0.814 81 S HN 0.662 nan 8.310 nan 0.000 0.477 82 F N 2.402 122.301 119.950 -0.085 0.000 2.102 82 F HA -0.139 4.388 4.527 0.000 0.000 0.298 82 F C 2.064 177.863 175.800 -0.002 0.000 1.105 82 F CA 1.118 59.088 58.000 -0.050 0.000 1.239 82 F CB -0.322 38.625 39.000 -0.088 0.000 0.991 82 F HN -0.052 nan 8.300 nan 0.000 0.474 83 V N 1.193 121.061 119.914 -0.076 0.000 2.407 83 V HA -0.272 3.849 4.120 0.000 0.000 0.248 83 V C 2.584 178.664 176.094 -0.023 0.000 1.055 83 V CA 2.182 64.436 62.300 -0.077 0.000 1.049 83 V CB -0.799 31.078 31.823 0.089 0.000 0.662 83 V HN 0.348 nan 8.190 nan 0.000 0.455 84 R N -0.187 120.289 120.500 -0.039 0.000 2.066 84 R HA -0.223 4.117 4.340 0.000 0.000 0.232 84 R C 2.455 178.723 176.300 -0.054 0.000 1.131 84 R CA 2.081 58.161 56.100 -0.033 0.000 0.955 84 R CB -0.280 29.995 30.300 -0.041 0.000 0.851 84 R HN 0.624 nan 8.270 nan 0.000 0.432 85 Q N 0.191 119.940 119.800 -0.085 0.000 2.112 85 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 85 Q C 1.718 177.669 176.000 -0.082 0.000 0.987 85 Q CA 1.814 57.569 55.803 -0.080 0.000 0.858 85 Q CB 0.082 28.773 28.738 -0.077 0.000 0.905 85 Q HN 0.302 nan 8.270 nan 0.000 0.420 86 E N 0.361 120.472 120.200 -0.149 0.000 2.051 86 E HA -0.174 4.176 4.350 0.000 0.000 0.192 86 E C 2.137 178.799 176.600 0.104 0.000 0.991 86 E CA 1.042 57.436 56.400 -0.011 0.000 0.799 86 E CB -0.241 29.453 29.700 -0.011 0.000 0.748 86 E HN 0.464 nan 8.360 nan 0.000 0.449 87 L N 0.374 121.632 121.223 0.057 0.000 2.093 87 L HA -0.100 4.240 4.340 0.000 0.000 0.208 87 L C 2.511 179.358 176.870 -0.039 0.000 1.085 87 L CA 0.940 55.753 54.840 -0.046 0.000 0.755 87 L CB -0.480 41.498 42.059 -0.134 0.000 0.904 87 L HN 0.046 nan 8.230 nan 0.000 0.435 88 A N -0.106 122.691 122.820 -0.039 0.000 1.972 88 A HA -0.148 4.172 4.320 0.000 0.000 0.219 88 A C 1.284 178.852 177.584 -0.026 0.000 1.169 88 A CA 0.924 52.934 52.037 -0.046 0.000 0.635 88 A CB -0.369 18.606 19.000 -0.042 0.000 0.810 88 A HN 0.264 nan 8.150 nan 0.000 0.446 89 K N 0.402 120.800 120.400 -0.004 0.000 2.079 89 K HA 0.211 4.531 4.320 0.000 0.000 0.255 89 K C -0.072 176.529 176.600 0.001 0.000 1.114 89 K CA -0.049 56.241 56.287 0.004 0.000 1.056 89 K CB -0.128 32.387 32.500 0.024 0.000 1.176 89 K HN 0.392 nan 8.250 nan 0.000 0.353 90 R N -0.368 120.118 120.500 -0.024 0.000 3.932 90 R HA -0.222 4.118 4.340 0.000 0.000 0.318 90 R C 0.395 176.676 176.300 -0.031 0.000 1.219 90 R CA 0.981 57.066 56.100 -0.024 0.000 0.889 90 R CB -2.100 28.187 30.300 -0.021 0.000 1.309 90 R HN 0.728 nan 8.270 nan 0.000 0.537 91 S N -0.976 114.698 115.700 -0.044 0.000 2.686 91 S HA 0.303 4.773 4.470 0.000 0.000 0.270 91 S C 1.163 175.724 174.600 -0.066 0.000 1.194 91 S CA -0.558 57.605 58.200 -0.061 0.000 0.990 91 S CB 1.869 65.013 63.200 -0.094 0.000 1.029 91 S HN 0.348 nan 8.310 nan 0.000 0.560 92 R N 0.163 120.618 120.500 -0.076 0.000 2.081 92 R HA 0.056 4.396 4.340 0.000 0.000 0.235 92 R C 0.747 176.999 176.300 -0.080 0.000 1.131 92 R CA 1.104 57.163 56.100 -0.069 0.000 0.960 92 R CB -0.008 30.252 30.300 -0.068 0.000 0.856 92 R HN 0.702 nan 8.270 nan 0.000 0.436 93 R N 0.768 121.197 120.500 -0.118 0.000 2.680 93 R HA 0.305 4.645 4.340 0.000 0.000 0.278 93 R C -2.654 173.534 176.300 -0.186 0.000 1.582 93 R CA -1.840 54.184 56.100 -0.128 0.000 1.177 93 R CB 1.605 31.829 30.300 -0.127 0.000 1.232 93 R HN 0.037 nan 8.270 nan 0.000 0.528 94 P HA -0.041 nan 4.420 nan 0.000 0.265 94 P C -1.044 176.203 177.300 -0.089 0.000 1.193 94 P CA 0.089 63.127 63.100 -0.104 0.000 0.765 94 P CB 0.313 32.009 31.700 -0.007 0.000 0.823 95 Y N 1.502 121.750 120.300 -0.086 0.000 2.496 95 Y HA 0.054 4.604 4.550 0.000 0.000 0.334 95 Y C 1.284 177.103 175.900 -0.135 0.000 1.080 95 Y CA 0.615 58.635 58.100 -0.134 0.000 1.355 95 Y CB 0.102 38.412 38.460 -0.250 0.000 1.193 95 Y HN 0.321 nan 8.280 nan 0.000 0.523 96 Q N 3.390 123.203 119.800 0.021 0.000 2.810 96 Q HA 0.419 4.759 4.340 0.000 0.000 0.236 96 Q C -1.184 174.753 176.000 -0.106 0.000 1.278 96 Q CA -0.348 55.389 55.803 -0.111 0.000 1.065 96 Q CB 0.509 29.128 28.738 -0.198 0.000 1.364 96 Q HN 0.373 nan 8.270 nan 0.000 0.570 97 V N 1.773 121.623 119.914 -0.107 0.000 2.709 97 V HA 0.410 4.530 4.120 0.000 0.000 0.308 97 V C -0.469 175.538 176.094 -0.145 0.000 1.062 97 V CA -1.062 61.150 62.300 -0.147 0.000 0.901 97 V CB 2.233 33.889 31.823 -0.280 0.000 1.003 97 V HN 0.581 nan 8.190 nan 0.000 0.425 98 N N 2.531 121.138 118.700 -0.154 0.000 2.321 98 N HA 0.758 5.498 4.740 0.000 0.000 0.299 98 N C -0.832 174.580 175.510 -0.164 0.000 1.048 98 N CA -0.278 52.537 53.050 -0.391 0.000 0.836 98 N CB 2.823 40.815 38.487 -0.825 0.000 1.269 98 N HN 0.660 nan 8.380 nan 0.000 0.486 99 V N -0.673 119.262 119.914 0.035 0.000 3.078 99 V HA 0.677 4.797 4.120 0.000 0.000 0.311 99 V C -0.945 175.398 176.094 0.415 0.000 1.138 99 V CA -0.903 61.574 62.300 0.296 0.000 1.007 99 V CB 2.320 34.325 31.823 0.305 0.000 1.045 99 V HN 0.430 nan 8.190 nan 0.000 0.432 100 L N 3.057 124.454 121.223 0.291 0.000 2.362 100 L HA 0.637 4.977 4.340 0.000 0.000 0.275 100 L C -0.947 176.030 176.870 0.180 0.000 0.998 100 L CA -0.509 54.449 54.840 0.196 0.000 0.820 100 L CB 2.039 44.166 42.059 0.113 0.000 1.270 100 L HN 0.603 nan 8.230 nan 0.000 0.415 101 I N 2.432 123.120 120.570 0.197 0.000 2.382 101 I HA 0.418 4.588 4.170 0.000 0.000 0.286 101 I C 0.335 176.564 176.117 0.186 0.000 1.002 101 I CA -0.369 61.053 61.300 0.203 0.000 1.135 101 I CB 1.885 40.029 38.000 0.239 0.000 1.288 101 I HN 0.617 nan 8.210 nan 0.000 0.448 102 G N 4.077 112.957 108.800 0.132 0.000 2.422 102 G HA2 0.706 4.666 3.960 0.000 0.000 0.317 102 G HA3 0.706 4.666 3.960 0.000 0.000 0.317 102 G C -0.488 174.486 174.900 0.125 0.000 1.210 102 G CA -0.526 44.635 45.100 0.102 0.000 0.930 102 G HN 0.774 nan 8.290 nan 0.000 0.468 103 G N 0.021 108.903 108.800 0.135 0.000 2.690 103 G HA2 0.522 4.482 3.960 0.000 0.000 0.291 103 G HA3 0.522 4.482 3.960 0.000 0.000 0.291 103 G C -2.125 172.880 174.900 0.175 0.000 1.403 103 G CA -0.788 44.412 45.100 0.165 0.000 0.864 103 G HN 0.560 nan 8.290 nan 0.000 0.480 104 Y N 1.281 121.633 120.300 0.087 0.000 2.328 104 Y HA 0.374 4.924 4.550 0.000 0.000 0.333 104 Y C 0.687 176.585 175.900 -0.002 0.000 0.958 104 Y CA -0.620 57.506 58.100 0.044 0.000 1.167 104 Y CB 1.784 40.279 38.460 0.058 0.000 1.151 104 Y HN 0.652 nan 8.280 nan 0.000 0.470 105 D N 2.243 122.406 120.400 -0.395 0.000 2.119 105 D HA -0.102 4.538 4.640 0.000 0.000 0.231 105 D C 0.067 176.169 176.300 -0.330 0.000 0.999 105 D CA 1.241 55.081 54.000 -0.267 0.000 0.915 105 D CB 0.251 40.926 40.800 -0.207 0.000 1.017 105 D HN 0.598 nan 8.370 nan 0.000 0.437 106 N N 0.988 119.561 118.700 -0.211 0.000 2.758 106 N HA 0.112 4.852 4.740 0.000 0.000 0.293 106 N C -0.740 174.586 175.510 -0.306 0.000 1.273 106 N CA 0.158 53.091 53.050 -0.195 0.000 1.022 106 N CB 0.743 39.240 38.487 0.017 0.000 1.334 106 N HN 0.256 nan 8.380 nan 0.000 0.519 107 K N 0.738 120.767 120.400 -0.619 0.000 2.502 107 K HA 0.450 4.770 4.320 0.000 0.000 0.257 107 K C -2.823 173.460 176.600 -0.528 0.000 0.938 107 K CA -1.550 54.500 56.287 -0.395 0.000 0.819 107 K CB 3.108 35.495 32.500 -0.189 0.000 1.333 107 K HN -0.052 nan 8.250 nan 0.000 0.434 108 P HA 0.254 nan 4.420 nan 0.000 0.286 108 P C -1.268 175.992 177.300 -0.067 0.000 1.261 108 P CA -0.391 62.709 63.100 -0.001 0.000 0.821 108 P CB 1.245 33.061 31.700 0.193 0.000 1.013 109 E N 0.919 121.076 120.200 -0.071 0.000 2.292 109 E HA 0.495 4.845 4.350 0.000 0.000 0.272 109 E C -1.322 175.132 176.600 -0.244 0.000 0.881 109 E CA -0.925 55.352 56.400 -0.206 0.000 0.754 109 E CB 2.166 31.725 29.700 -0.234 0.000 1.201 109 E HN 0.239 nan 8.360 nan 0.000 0.425 110 L N 3.016 124.005 121.223 -0.390 0.000 2.356 110 L HA 0.474 4.814 4.340 0.000 0.000 0.277 110 L C -1.943 174.658 176.870 -0.448 0.000 0.996 110 L CA -0.476 54.194 54.840 -0.282 0.000 0.822 110 L CB 0.680 42.643 42.059 -0.160 0.000 1.256 110 L HN 0.436 nan 8.230 nan 0.000 0.413 111 Y N 3.225 123.524 120.300 -0.001 0.000 2.376 111 Y HA 0.555 5.105 4.550 0.000 0.000 0.340 111 Y C -0.195 175.713 175.900 0.014 0.000 0.965 111 Y CA -0.457 57.644 58.100 0.001 0.000 1.078 111 Y CB 1.833 40.307 38.460 0.024 0.000 1.193 111 Y HN 0.554 nan 8.280 nan 0.000 0.452 112 Q N 4.225 124.117 119.800 0.153 0.000 2.322 112 Q HA 0.732 5.072 4.340 0.000 0.000 0.265 112 Q C -1.664 174.437 176.000 0.168 0.000 0.985 112 Q CA -0.485 55.370 55.803 0.087 0.000 0.849 112 Q CB 1.063 29.757 28.738 -0.075 0.000 1.274 112 Q HN 0.762 nan 8.270 nan 0.000 0.449 113 I N 3.637 124.376 120.570 0.281 0.000 2.534 113 I HA 0.281 4.451 4.170 0.000 0.000 0.288 113 I C -0.787 175.454 176.117 0.208 0.000 1.077 113 I CA -1.049 60.373 61.300 0.203 0.000 1.051 113 I CB 1.854 39.932 38.000 0.131 0.000 1.234 113 I HN 0.686 nan 8.210 nan 0.000 0.425 114 D N 4.241 124.707 120.400 0.110 0.000 2.437 114 D HA 0.088 4.728 4.640 0.000 0.000 0.259 114 D C 0.887 177.124 176.300 -0.104 0.000 1.118 114 D CA -0.545 53.443 54.000 -0.020 0.000 1.017 114 D CB 0.439 41.260 40.800 0.034 0.000 1.120 114 D HN 0.642 nan 8.370 nan 0.000 0.541 115 Y N -1.309 118.893 120.300 -0.164 0.000 2.465 115 Y HA 0.001 4.551 4.550 0.000 0.000 0.289 115 Y C 1.318 177.149 175.900 -0.115 0.000 1.150 115 Y CA 0.816 58.815 58.100 -0.169 0.000 1.293 115 Y CB -0.472 37.898 38.460 -0.151 0.000 0.977 115 Y HN 0.220 nan 8.280 nan 0.000 0.556 116 L N 0.684 121.453 121.223 -0.758 0.000 2.558 116 L HA 0.297 4.637 4.340 0.000 0.000 0.225 116 L C 1.600 178.316 176.870 -0.257 0.000 1.128 116 L CA 0.597 55.107 54.840 -0.550 0.000 0.868 116 L CB -0.349 41.365 42.059 -0.575 0.000 1.006 116 L HN 0.587 nan 8.230 nan 0.000 0.454 117 G N 0.561 109.246 108.800 -0.192 0.000 2.142 117 G HA2 -0.227 3.733 3.960 0.000 0.000 0.225 117 G HA3 -0.227 3.733 3.960 0.000 0.000 0.225 117 G C 0.151 175.002 174.900 -0.081 0.000 1.015 117 G CA 0.073 45.110 45.100 -0.105 0.000 0.716 117 G HN 0.233 nan 8.290 nan 0.000 0.508 118 T N 0.878 115.381 114.554 -0.085 0.000 2.739 118 T HA 0.474 4.824 4.350 0.000 0.000 0.298 118 T C 0.242 174.944 174.700 0.003 0.000 0.929 118 T CA 0.133 62.205 62.100 -0.048 0.000 1.014 118 T CB 1.512 70.347 68.868 -0.054 0.000 0.914 118 T HN 0.468 nan 8.240 nan 0.000 0.509 119 K N 2.856 123.260 120.400 0.007 0.000 2.221 119 K HA 0.728 5.048 4.320 0.000 0.000 0.258 119 K C -1.441 175.187 176.600 0.046 0.000 0.944 119 K CA -0.738 55.572 56.287 0.039 0.000 0.823 119 K CB 1.580 34.091 32.500 0.018 0.000 1.113 119 K HN 0.385 nan 8.250 nan 0.000 0.431 120 V N 2.822 122.781 119.914 0.076 0.000 2.932 120 V HA 0.285 4.405 4.120 0.000 0.000 0.307 120 V C -1.461 174.678 176.094 0.075 0.000 1.147 120 V CA -0.713 61.615 62.300 0.047 0.000 0.951 120 V CB 2.059 33.873 31.823 -0.014 0.000 1.031 120 V HN 0.919 nan 8.190 nan 0.000 0.426 121 E N 4.954 125.175 120.200 0.036 0.000 2.216 121 E HA 0.666 5.016 4.350 0.000 0.000 0.279 121 E C -1.676 174.810 176.600 -0.190 0.000 0.997 121 E CA -0.352 55.993 56.400 -0.092 0.000 0.817 121 E CB 1.523 31.164 29.700 -0.098 0.000 1.096 121 E HN 0.624 nan 8.360 nan 0.000 0.393 122 L N 3.896 124.959 121.223 -0.268 0.000 2.409 122 L HA 0.352 4.692 4.340 0.000 0.000 0.255 122 L C -2.109 174.542 176.870 -0.364 0.000 1.027 122 L CA -1.986 52.650 54.840 -0.340 0.000 0.834 122 L CB 2.135 43.955 42.059 -0.399 0.000 1.426 122 L HN 0.343 nan 8.230 nan 0.000 0.411 123 P HA -0.038 nan 4.420 nan 0.000 0.218 123 P C -1.308 175.747 177.300 -0.407 0.000 1.152 123 P CA 1.152 63.960 63.100 -0.486 0.000 0.826 123 P CB 0.164 31.397 31.700 -0.779 0.000 0.790 124 Y N -4.377 115.658 120.300 -0.441 0.000 2.604 124 Y HA 0.763 5.314 4.550 0.000 0.000 0.331 124 Y C -0.372 175.396 175.900 -0.221 0.000 1.158 124 Y CA -1.578 56.349 58.100 -0.288 0.000 1.056 124 Y CB 0.561 38.844 38.460 -0.294 0.000 1.330 124 Y HN -0.052 nan 8.280 nan 0.000 0.457 125 G N 0.081 108.907 108.800 0.042 0.000 2.608 125 G HA2 0.904 4.864 3.960 0.000 0.000 0.291 125 G HA3 0.904 4.864 3.960 0.000 0.000 0.291 125 G C -2.033 172.974 174.900 0.178 0.000 1.425 125 G CA -0.508 44.649 45.100 0.094 0.000 0.787 125 G HN 1.538 nan 8.290 nan 0.000 0.484 126 A N -0.380 122.514 122.820 0.123 0.000 2.608 126 A HA 0.791 5.111 4.320 0.000 0.000 0.292 126 A C -1.622 175.871 177.584 -0.151 0.000 1.066 126 A CA -0.689 51.328 52.037 -0.034 0.000 0.676 126 A CB 1.375 20.349 19.000 -0.043 0.000 1.277 126 A HN 0.791 nan 8.150 nan 0.000 0.413 127 H N -0.256 118.826 119.070 0.020 0.000 2.616 127 H HA 0.713 5.269 4.556 0.000 0.000 0.353 127 H C 0.995 176.311 175.328 -0.020 0.000 1.170 127 H CA 0.720 56.775 56.048 0.011 0.000 1.212 127 H CB 1.669 31.451 29.762 0.032 0.000 1.653 127 H HN 1.901 nan 8.280 nan 0.000 0.537 128 G N 0.754 109.616 108.800 0.104 0.000 2.509 128 G HA2 -0.334 3.626 3.960 0.000 0.000 0.259 128 G HA3 -0.334 3.626 3.960 0.000 0.000 0.259 128 G C 0.074 174.932 174.900 -0.070 0.000 1.169 128 G CA 0.503 45.569 45.100 -0.056 0.000 0.953 128 G HN 0.564 nan 8.290 nan 0.000 0.563 129 Y N 1.701 122.085 120.300 0.141 0.000 2.510 129 Y HA 0.237 4.787 4.550 0.000 0.000 0.273 129 Y C 3.166 179.164 175.900 0.164 0.000 1.119 129 Y CA 1.300 59.515 58.100 0.192 0.000 1.286 129 Y CB -0.072 38.410 38.460 0.037 0.000 1.061 129 Y HN 0.406 nan 8.280 nan 0.000 0.542 130 S N -0.022 115.817 115.700 0.232 0.000 2.389 130 S HA -0.288 4.182 4.470 0.000 0.000 0.231 130 S C 2.448 177.007 174.600 -0.068 0.000 1.052 130 S CA 1.576 59.860 58.200 0.140 0.000 1.053 130 S CB -0.988 62.221 63.200 0.015 0.000 0.886 130 S HN 0.668 nan 8.310 nan 0.000 0.456 131 G N 0.351 108.896 108.800 -0.425 0.000 2.432 131 G HA2 -0.156 3.804 3.960 0.000 0.000 0.219 131 G HA3 -0.156 3.804 3.960 0.000 0.000 0.219 131 G C 1.079 175.463 174.900 -0.861 0.000 1.135 131 G CA 0.473 44.771 45.100 -1.336 0.000 0.767 131 G HN 0.497 nan 8.290 nan 0.000 0.550 132 F N -0.282 119.385 119.950 -0.471 0.000 2.250 132 F HA -0.046 4.481 4.527 0.000 0.000 0.301 132 F C 2.144 177.730 175.800 -0.357 0.000 1.077 132 F CA 1.161 58.923 58.000 -0.397 0.000 1.348 132 F CB -0.131 38.571 39.000 -0.496 0.000 1.040 132 F HN 0.210 nan 8.300 nan 0.000 0.509 133 Y N -1.949 118.411 120.300 0.100 0.000 2.524 133 Y HA 0.029 4.580 4.550 0.000 0.000 0.270 133 Y C 2.471 178.407 175.900 0.061 0.000 1.094 133 Y CA 0.858 59.008 58.100 0.083 0.000 1.276 133 Y CB -0.912 37.594 38.460 0.076 0.000 1.130 133 Y HN -0.003 nan 8.280 nan 0.000 0.536 134 T N -3.299 111.359 114.554 0.174 0.000 3.039 134 T HA -0.020 4.330 4.350 0.000 0.000 0.250 134 T C 1.637 176.489 174.700 0.253 0.000 1.052 134 T CA 0.333 62.534 62.100 0.168 0.000 1.125 134 T CB -0.618 68.332 68.868 0.136 0.000 0.908 134 T HN -0.010 nan 8.240 nan 0.000 0.473 135 F N 3.581 123.569 119.950 0.064 0.000 2.120 135 F HA -0.085 4.442 4.527 0.000 0.000 0.300 135 F C 3.030 178.853 175.800 0.039 0.000 1.095 135 F CA 0.791 58.827 58.000 0.061 0.000 1.249 135 F CB -1.369 37.646 39.000 0.026 0.000 0.995 135 F HN 0.427 nan 8.300 nan 0.000 0.480 136 S N 0.132 115.968 115.700 0.226 0.000 2.382 136 S HA -0.177 4.293 4.470 0.000 0.000 0.228 136 S C 2.146 176.793 174.600 0.078 0.000 1.027 136 S CA 1.109 59.380 58.200 0.118 0.000 0.991 136 S CB -0.994 62.256 63.200 0.084 0.000 0.823 136 S HN 0.413 nan 8.310 nan 0.000 0.469 137 L N 0.589 121.874 121.223 0.102 0.000 2.005 137 L HA -0.005 4.335 4.340 0.000 0.000 0.207 137 L C 2.725 179.619 176.870 0.041 0.000 1.072 137 L CA 1.232 56.130 54.840 0.096 0.000 0.744 137 L CB -0.684 41.467 42.059 0.154 0.000 0.895 137 L HN 0.308 nan 8.230 nan 0.000 0.433 138 L N -0.486 120.713 121.223 -0.039 0.000 2.017 138 L HA -0.233 4.107 4.340 0.000 0.000 0.208 138 L C 2.273 178.985 176.870 -0.264 0.000 1.073 138 L CA 1.113 55.753 54.840 -0.334 0.000 0.745 138 L CB -0.755 40.770 42.059 -0.890 0.000 0.894 138 L HN 0.260 nan 8.230 nan 0.000 0.432 139 D N -1.145 119.215 120.400 -0.067 0.000 2.190 139 D HA -0.237 4.404 4.640 0.000 0.000 0.200 139 D C 1.943 178.295 176.300 0.087 0.000 0.992 139 D CA 1.460 55.515 54.000 0.091 0.000 0.854 139 D CB -0.077 40.782 40.800 0.098 0.000 0.936 139 D HN 0.418 nan 8.370 nan 0.000 0.462 140 H N -0.247 118.754 119.070 -0.115 0.000 2.287 140 H HA 0.030 4.586 4.556 0.000 0.000 0.309 140 H C 1.638 176.841 175.328 -0.208 0.000 1.059 140 H CA 1.773 57.685 56.048 -0.227 0.000 1.357 140 H CB -0.278 29.215 29.762 -0.449 0.000 1.409 140 H HN 0.233 nan 8.280 nan 0.000 0.515 141 H N -1.955 117.055 119.070 -0.099 0.000 2.544 141 H HA 0.030 4.586 4.556 0.000 0.000 0.269 141 H C -0.066 175.203 175.328 -0.098 0.000 0.970 141 H CA 0.137 56.080 56.048 -0.175 0.000 1.219 141 H CB 0.021 29.722 29.762 -0.101 0.000 1.421 141 H HN 0.272 nan 8.280 nan 0.000 0.555 142 Y N 2.661 122.920 120.300 -0.068 0.000 2.712 142 Y HA 0.050 4.601 4.550 0.000 0.000 0.333 142 Y C -0.218 175.679 175.900 -0.005 0.000 1.225 142 Y CA -0.294 57.764 58.100 -0.070 0.000 1.499 142 Y CB 0.318 38.671 38.460 -0.178 0.000 1.288 142 Y HN 0.007 nan 8.280 nan 0.000 0.575 143 R N 6.878 126.792 120.500 -0.976 0.000 2.564 143 R HA 0.226 4.566 4.340 0.000 0.000 0.284 143 R C -2.254 173.520 176.300 -0.876 0.000 1.031 143 R CA -2.256 53.436 56.100 -0.680 0.000 0.904 143 R CB 1.415 31.526 30.300 -0.315 0.000 1.199 143 R HN 0.421 nan 8.270 nan 0.000 0.443 144 P HA -0.182 nan 4.420 nan 0.000 0.216 144 P C 0.459 177.686 177.300 -0.123 0.000 1.150 144 P CA 1.400 64.393 63.100 -0.178 0.000 0.843 144 P CB 0.290 31.980 31.700 -0.018 0.000 0.787 145 D N -2.457 117.862 120.400 -0.135 0.000 2.319 145 D HA -0.004 4.636 4.640 0.000 0.000 0.230 145 D C 0.628 176.876 176.300 -0.086 0.000 1.094 145 D CA -0.008 53.945 54.000 -0.079 0.000 0.856 145 D CB -1.010 39.753 40.800 -0.061 0.000 0.915 145 D HN 0.150 nan 8.370 nan 0.000 0.517 146 M N 0.901 120.418 119.600 -0.137 0.000 2.245 146 M HA 0.061 4.541 4.480 0.000 0.000 0.312 146 M C 0.813 177.091 176.300 -0.036 0.000 1.070 146 M CA 0.477 55.717 55.300 -0.101 0.000 1.162 146 M CB 0.606 33.128 32.600 -0.130 0.000 1.448 146 M HN 0.075 nan 8.290 nan 0.000 0.446 147 T N -1.926 112.615 114.554 -0.021 0.000 2.934 147 T HA 0.250 4.600 4.350 0.000 0.000 0.283 147 T C 0.928 175.638 174.700 0.018 0.000 1.005 147 T CA -0.891 61.209 62.100 -0.000 0.000 1.041 147 T CB 1.253 70.118 68.868 -0.005 0.000 1.042 147 T HN 0.677 nan 8.240 nan 0.000 0.505 148 T N 0.669 115.239 114.554 0.026 0.000 2.778 148 T HA -0.121 4.229 4.350 0.000 0.000 0.269 148 T C 1.708 176.435 174.700 0.044 0.000 1.050 148 T CA 1.886 64.010 62.100 0.040 0.000 1.137 148 T CB -0.367 68.520 68.868 0.032 0.000 0.860 148 T HN 0.824 nan 8.240 nan 0.000 0.468 149 E N 1.256 121.473 120.200 0.030 0.000 2.072 149 E HA -0.080 4.270 4.350 0.000 0.000 0.190 149 E C 2.108 178.725 176.600 0.028 0.000 0.982 149 E CA 1.193 57.611 56.400 0.030 0.000 0.803 149 E CB -0.116 29.592 29.700 0.013 0.000 0.755 149 E HN 0.568 nan 8.360 nan 0.000 0.453 150 E N -0.453 119.755 120.200 0.013 0.000 2.077 150 E HA -0.108 4.242 4.350 0.000 0.000 0.193 150 E C 2.049 178.665 176.600 0.028 0.000 0.989 150 E CA 0.871 57.272 56.400 0.001 0.000 0.800 150 E CB -0.322 29.364 29.700 -0.023 0.000 0.746 150 E HN 0.404 nan 8.360 nan 0.000 0.452 151 G N 1.869 110.698 108.800 0.049 0.000 2.511 151 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 151 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 151 G C 1.582 176.548 174.900 0.110 0.000 1.218 151 G CA 0.677 45.829 45.100 0.086 0.000 0.788 151 G HN 0.099 nan 8.290 nan 0.000 0.560 152 L N 0.529 121.826 121.223 0.125 0.000 2.197 152 L HA -0.149 4.191 4.340 0.000 0.000 0.215 152 L C 2.433 179.431 176.870 0.213 0.000 1.095 152 L CA 1.267 56.235 54.840 0.213 0.000 0.764 152 L CB -0.348 41.841 42.059 0.216 0.000 0.897 152 L HN 0.158 nan 8.230 nan 0.000 0.436 153 D N -0.433 120.029 120.400 0.104 0.000 2.120 153 D HA -0.128 4.512 4.640 0.000 0.000 0.202 153 D C 2.014 178.353 176.300 0.066 0.000 0.972 153 D CA 0.798 54.829 54.000 0.051 0.000 0.837 153 D CB -0.116 40.685 40.800 0.001 0.000 0.989 153 D HN 0.130 nan 8.370 nan 0.000 0.469 154 L N 0.914 122.179 121.223 0.069 0.000 2.131 154 L HA -0.038 4.303 4.340 0.000 0.000 0.210 154 L C 1.941 178.884 176.870 0.123 0.000 1.092 154 L CA 1.210 56.098 54.840 0.079 0.000 0.759 154 L CB -0.522 41.585 42.059 0.080 0.000 0.903 154 L HN 0.050 nan 8.230 nan 0.000 0.435 155 L N -0.559 120.759 121.223 0.159 0.000 2.044 155 L HA -0.225 4.115 4.340 0.000 0.000 0.205 155 L C 2.615 179.658 176.870 0.290 0.000 1.075 155 L CA 1.711 56.667 54.840 0.194 0.000 0.747 155 L CB -0.384 41.786 42.059 0.184 0.000 0.903 155 L HN 0.376 nan 8.230 nan 0.000 0.435 156 K N -0.187 120.439 120.400 0.376 0.000 2.152 156 K HA -0.262 4.058 4.320 0.000 0.000 0.206 156 K C 2.114 178.812 176.600 0.164 0.000 1.048 156 K CA 1.500 57.963 56.287 0.293 0.000 0.933 156 K CB -0.094 32.389 32.500 -0.028 0.000 0.721 156 K HN 0.208 nan 8.250 nan 0.000 0.447 157 L N 1.098 122.398 121.223 0.128 0.000 2.046 157 L HA -0.192 4.148 4.340 0.000 0.000 0.208 157 L C 2.246 179.195 176.870 0.132 0.000 1.077 157 L CA 1.566 56.469 54.840 0.106 0.000 0.747 157 L CB -0.621 41.496 42.059 0.098 0.000 0.896 157 L HN 0.315 nan 8.230 nan 0.000 0.432 158 C N -2.128 117.260 119.300 0.148 0.000 2.453 158 C HA -0.119 4.341 4.460 0.000 0.000 0.277 158 C C 2.713 177.792 174.990 0.148 0.000 1.262 158 C CA 0.778 59.882 59.018 0.142 0.000 1.718 158 C CB -0.821 26.996 27.740 0.129 0.000 2.031 158 C HN 0.418 nan 8.230 nan 0.000 0.480 159 V N 0.905 120.931 119.914 0.187 0.000 2.469 159 V HA -0.285 3.835 4.120 0.000 0.000 0.251 159 V C 2.456 178.688 176.094 0.231 0.000 1.064 159 V CA 1.906 64.352 62.300 0.244 0.000 1.066 159 V CB -0.833 31.199 31.823 0.350 0.000 0.667 159 V HN 0.655 nan 8.190 nan 0.000 0.461 160 Q N -0.436 119.461 119.800 0.161 0.000 2.079 160 Q HA -0.241 4.100 4.340 0.000 0.000 0.200 160 Q C 2.324 178.373 176.000 0.083 0.000 0.974 160 Q CA 1.603 57.468 55.803 0.104 0.000 0.840 160 Q CB -0.178 28.602 28.738 0.071 0.000 0.898 160 Q HN 0.615 nan 8.270 nan 0.000 0.430 161 E N 1.298 121.553 120.200 0.091 0.000 2.110 161 E HA -0.142 4.208 4.350 0.000 0.000 0.193 161 E C 1.744 178.349 176.600 0.008 0.000 0.988 161 E CA 0.995 57.437 56.400 0.070 0.000 0.804 161 E CB -0.190 29.578 29.700 0.112 0.000 0.745 161 E HN 0.300 nan 8.360 nan 0.000 0.458 162 L N 0.124 121.368 121.223 0.036 0.000 2.141 162 L HA -0.088 4.252 4.340 0.000 0.000 0.209 162 L C 2.276 179.190 176.870 0.073 0.000 1.094 162 L CA 1.371 56.191 54.840 -0.034 0.000 0.763 162 L CB -0.283 41.821 42.059 0.074 0.000 0.908 162 L HN 0.157 nan 8.230 nan 0.000 0.437 163 E N -0.322 119.954 120.200 0.127 0.000 2.285 163 E HA -0.192 4.158 4.350 0.000 0.000 0.194 163 E C 1.987 178.566 176.600 -0.036 0.000 0.997 163 E CA 0.556 56.966 56.400 0.017 0.000 0.845 163 E CB 0.227 29.911 29.700 -0.025 0.000 0.782 163 E HN 0.319 nan 8.360 nan 0.000 0.491 164 K N 0.369 120.752 120.400 -0.030 0.000 2.078 164 K HA 0.010 4.330 4.320 0.000 0.000 0.203 164 K C 1.881 178.446 176.600 -0.059 0.000 1.043 164 K CA 0.544 56.811 56.287 -0.034 0.000 0.960 164 K CB 0.377 32.873 32.500 -0.006 0.000 0.761 164 K HN -0.122 nan 8.250 nan 0.000 0.448 165 R N -0.017 120.418 120.500 -0.108 0.000 2.254 165 R HA 0.179 4.519 4.340 0.000 0.000 0.195 165 R C 0.711 176.866 176.300 -0.242 0.000 0.957 165 R CA 0.175 56.199 56.100 -0.127 0.000 1.024 165 R CB -0.034 30.247 30.300 -0.032 0.000 0.952 165 R HN 0.300 nan 8.270 nan 0.000 0.484 166 M N 2.061 121.421 119.600 -0.400 0.000 2.162 166 M HA 0.141 4.621 4.480 0.000 0.000 0.356 166 M C -1.397 174.852 176.300 -0.085 0.000 1.303 166 M CA -1.712 53.395 55.300 -0.322 0.000 1.116 166 M CB 1.374 33.768 32.600 -0.343 0.000 1.632 166 M HN -0.212 nan 8.290 nan 0.000 0.469 167 P HA -0.086 nan 4.420 nan 0.000 0.219 167 P C -0.246 177.058 177.300 0.008 0.000 1.146 167 P CA 1.266 64.361 63.100 -0.008 0.000 0.808 167 P CB 0.186 31.885 31.700 -0.001 0.000 0.779 168 M N -0.664 118.961 119.600 0.042 0.000 2.409 168 M HA 0.182 4.662 4.480 0.000 0.000 0.329 168 M C -0.041 176.293 176.300 0.058 0.000 1.180 168 M CA -0.605 54.731 55.300 0.060 0.000 1.053 168 M CB 0.958 33.617 32.600 0.099 0.000 1.586 168 M HN -0.252 nan 8.290 nan 0.000 0.461 169 D N 2.897 123.300 120.400 0.005 0.000 2.468 169 D HA 0.150 4.790 4.640 0.000 0.000 0.218 169 D C 0.173 176.444 176.300 -0.049 0.000 1.155 169 D CA -0.372 53.569 54.000 -0.098 0.000 0.924 169 D CB 0.086 40.833 40.800 -0.089 0.000 1.029 169 D HN 0.456 nan 8.370 nan 0.000 0.515 170 F N 1.690 121.641 119.950 0.002 0.000 2.769 170 F HA 0.258 4.785 4.527 0.000 0.000 0.304 170 F C 1.005 176.812 175.800 0.013 0.000 1.158 170 F CA -0.750 57.256 58.000 0.011 0.000 1.398 170 F CB -0.144 38.865 39.000 0.014 0.000 1.094 170 F HN -0.000 nan 8.300 nan 0.000 0.553 171 K N 0.999 121.288 120.400 -0.185 0.000 3.035 171 K HA -0.172 4.148 4.320 0.000 0.000 0.262 171 K C 0.809 177.393 176.600 -0.025 0.000 1.024 171 K CA 0.815 57.040 56.287 -0.105 0.000 0.748 171 K CB -2.157 30.343 32.500 -0.000 0.000 1.247 171 K HN 1.138 nan 8.250 nan 0.000 0.482 172 G N -1.841 106.891 108.800 -0.114 0.000 2.782 172 G HA2 -0.182 3.778 3.960 0.000 0.000 0.228 172 G HA3 -0.182 3.778 3.960 0.000 0.000 0.228 172 G C -0.157 174.976 174.900 0.388 0.000 1.372 172 G CA -0.041 45.169 45.100 0.184 0.000 0.862 172 G HN 1.065 nan 8.290 nan 0.000 0.547 173 V N -2.299 117.778 119.914 0.272 0.000 3.046 173 V HA 0.877 4.997 4.120 0.000 0.000 0.316 173 V C 0.452 176.547 176.094 0.002 0.000 1.104 173 V CA -1.383 60.978 62.300 0.102 0.000 1.006 173 V CB 2.064 33.882 31.823 -0.009 0.000 1.058 173 V HN 1.027 nan 8.190 nan 0.000 0.440 174 I N 2.171 122.709 120.570 -0.053 0.000 2.354 174 I HA 0.541 4.711 4.170 0.000 0.000 0.292 174 I C -0.632 175.397 176.117 -0.148 0.000 0.989 174 I CA -0.808 60.452 61.300 -0.067 0.000 1.188 174 I CB 1.973 39.949 38.000 -0.040 0.000 1.342 174 I HN 0.474 nan 8.210 nan 0.000 0.457 175 V N 6.992 126.793 119.914 -0.188 0.000 2.547 175 V HA 0.496 4.616 4.120 0.000 0.000 0.299 175 V C -0.118 175.912 176.094 -0.105 0.000 1.040 175 V CA -0.707 61.457 62.300 -0.227 0.000 0.913 175 V CB 1.875 33.446 31.823 -0.420 0.000 0.992 175 V HN 0.653 nan 8.190 nan 0.000 0.449 176 K N 4.268 124.619 120.400 -0.081 0.000 2.469 176 K HA 0.703 5.023 4.320 0.000 0.000 0.254 176 K C -1.565 175.024 176.600 -0.019 0.000 0.939 176 K CA -0.708 55.556 56.287 -0.038 0.000 0.812 176 K CB 2.940 35.419 32.500 -0.033 0.000 1.301 176 K HN 0.469 nan 8.250 nan 0.000 0.433 177 I N 1.782 122.350 120.570 -0.003 0.000 2.509 177 I HA 0.385 4.556 4.170 0.000 0.000 0.293 177 I C -0.725 175.401 176.117 0.015 0.000 1.020 177 I CA -1.308 59.999 61.300 0.011 0.000 1.088 177 I CB 2.133 40.140 38.000 0.013 0.000 1.267 177 I HN 0.150 nan 8.210 nan 0.000 0.430 178 V N 4.632 124.569 119.914 0.038 0.000 2.444 178 V HA 0.459 4.579 4.120 0.000 0.000 0.294 178 V C -0.815 175.318 176.094 0.065 0.000 1.022 178 V CA -0.389 61.948 62.300 0.062 0.000 0.850 178 V CB 1.490 33.375 31.823 0.103 0.000 0.992 178 V HN 0.930 nan 8.190 nan 0.000 0.426 179 D N 2.869 123.255 120.400 -0.023 0.000 2.798 179 D HA 0.303 4.943 4.640 0.000 0.000 0.308 179 D C 0.904 176.861 176.300 -0.572 0.000 1.187 179 D CA -0.604 53.220 54.000 -0.293 0.000 1.033 179 D CB 0.819 41.476 40.800 -0.238 0.000 1.445 179 D HN 0.350 nan 8.370 nan 0.000 0.550 180 K N -0.701 118.993 120.400 -1.177 0.000 2.218 180 K HA -0.106 4.214 4.320 0.000 0.000 0.205 180 K C -0.264 176.243 176.600 -0.155 0.000 1.046 180 K CA 0.983 56.777 56.287 -0.822 0.000 0.933 180 K CB -0.462 31.683 32.500 -0.592 0.000 0.728 180 K HN 0.368 nan 8.250 nan 0.000 0.454 184 I N 1.176 121.699 120.570 -0.079 0.000 2.433 184 I HA 0.652 4.822 4.170 0.000 0.000 0.292 184 I C 0.100 176.198 176.117 -0.032 0.000 1.001 184 I CA -0.768 60.509 61.300 -0.038 0.000 1.119 184 I CB 2.153 40.133 38.000 -0.035 0.000 1.289 184 I HN 0.730 nan 8.210 nan 0.000 0.438 185 R N 4.553 125.042 120.500 -0.019 0.000 2.698 185 R HA 0.560 4.900 4.340 0.000 0.000 0.275 185 R C -1.436 174.860 176.300 -0.007 0.000 1.001 185 R CA -0.987 55.105 56.100 -0.013 0.000 0.896 185 R CB 1.744 32.038 30.300 -0.011 0.000 1.218 185 R HN 0.577 nan 8.270 nan 0.000 0.462 186 Q N 1.998 121.796 119.800 -0.003 0.000 2.271 186 Q HA 0.298 4.638 4.340 0.000 0.000 0.258 186 Q C -0.873 175.137 176.000 0.017 0.000 0.936 186 Q CA -0.884 54.919 55.803 0.000 0.000 0.909 186 Q CB 1.986 30.723 28.738 -0.001 0.000 1.253 186 Q HN 0.596 nan 8.270 nan 0.000 0.440 187 V N 5.339 125.269 119.914 0.027 0.000 1.973 187 V HA -0.046 4.074 4.120 0.000 0.000 0.255 187 V C 0.501 176.647 176.094 0.086 0.000 1.605 187 V CA 0.166 62.506 62.300 0.067 0.000 1.542 187 V CB -0.752 31.138 31.823 0.112 0.000 1.504 187 V HN 0.889 nan 8.190 nan 0.000 0.505 188 D N 1.579 122.014 120.400 0.059 0.000 2.421 188 D HA -0.198 4.442 4.640 0.000 0.000 0.223 188 D C 0.549 176.896 176.300 0.079 0.000 0.979 188 D CA 0.941 54.976 54.000 0.059 0.000 0.959 188 D CB -0.150 40.673 40.800 0.038 0.000 0.874 188 D HN 0.711 nan 8.370 nan 0.000 0.513 189 D N -1.119 119.342 120.400 0.102 0.000 2.441 189 D HA 0.095 4.735 4.640 0.000 0.000 0.287 189 D C -0.606 175.781 176.300 0.144 0.000 1.198 189 D CA -0.827 53.230 54.000 0.093 0.000 0.894 189 D CB -0.428 40.402 40.800 0.049 0.000 1.070 189 D HN 0.132 nan 8.370 nan 0.000 0.499 190 F N 0.816 120.775 119.950 0.015 0.000 2.817 190 F HA 0.117 4.644 4.527 0.000 0.000 0.333 190 F C 1.453 177.266 175.800 0.021 0.000 1.085 190 F CA -0.018 57.994 58.000 0.021 0.000 1.170 190 F CB 0.770 39.786 39.000 0.028 0.000 1.066 190 F HN -0.070 nan 8.300 nan 0.000 0.564 191 Q N 1.248 121.138 119.800 0.150 0.000 2.541 191 Q HA 0.265 4.605 4.340 0.000 0.000 0.215 191 Q C 0.360 176.356 176.000 -0.007 0.000 0.977 191 Q CA 0.861 56.715 55.803 0.085 0.000 0.934 191 Q CB 0.062 28.840 28.738 0.066 0.000 0.988 191 Q HN 0.278 nan 8.270 nan 0.000 0.521 192 A N -0.434 122.341 122.820 -0.075 0.000 2.281 192 A HA 0.096 4.416 4.320 0.000 0.000 0.234 192 A C -0.658 176.838 177.584 -0.147 0.000 1.844 192 A CA -0.631 51.342 52.037 -0.106 0.000 1.812 192 A CB -0.316 18.651 19.000 -0.055 0.000 0.856 192 A HN 0.149 nan 8.150 nan 0.000 0.917 193 Q N 0.000 119.632 119.800 -0.280 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.644 55.803 -0.266 0.000 1.022 193 Q CB 0.000 28.531 28.738 -0.345 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481