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 1iad_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAILGDEYLW SGGVIPYTFA GVSGADQSAI LSGMQELEEK TcIRFVPRTT DATA SEQUENCE ESDYVEIFTS GSGcWSYVGR ISGAQQVSLQ ANGcVYHGTI IHELMHAIGF DATA SEQUENCE YHEHTRMDRD NYVTINYQNV DPSMTSNFDI DTYSRYVGED YQYYSIMHYG DATA SEQUENCE KYSFSIQWGV LETIVPLQNG IDLTDPYDKA HMLQTDANQI NNLYTNEcSL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.657 177.584 0.121 0.000 1.274 1 A CA 0.000 52.211 52.037 0.290 0.000 0.836 1 A CB 0.000 19.091 19.000 0.151 0.000 0.831 2 A N -0.317 122.427 122.820 -0.126 0.000 2.322 2 A HA 0.782 5.102 4.320 -0.000 0.000 0.327 2 A C -0.107 177.306 177.584 -0.285 0.000 1.134 2 A CA -0.359 51.335 52.037 -0.571 0.000 0.831 2 A CB 0.586 19.178 19.000 -0.681 0.000 1.288 2 A HN 1.803 nan 8.150 nan 0.000 0.472 3 I N 1.070 121.365 120.570 -0.458 0.000 2.598 3 I HA 0.104 4.274 4.170 -0.000 0.000 0.284 3 I C -0.330 175.761 176.117 -0.043 0.000 1.140 3 I CA -0.184 60.993 61.300 -0.204 0.000 1.420 3 I CB 0.155 37.987 38.000 -0.280 0.000 1.387 3 I HN 0.520 nan 8.210 nan 0.000 0.553 4 L N 8.038 129.295 121.223 0.057 0.000 2.490 4 L HA 0.324 4.664 4.340 -0.000 0.000 0.274 4 L C 0.610 177.543 176.870 0.104 0.000 1.201 4 L CA 0.432 55.300 54.840 0.047 0.000 0.869 4 L CB 0.280 42.370 42.059 0.052 0.000 1.123 4 L HN 0.943 nan 8.230 nan 0.000 0.484 5 G N 2.905 111.739 108.800 0.056 0.000 3.448 5 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.685 5 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.685 5 G C -0.062 174.809 174.900 -0.048 0.000 1.151 5 G CA -0.708 44.424 45.100 0.053 0.000 1.023 5 G HN 0.699 nan 8.290 nan 0.000 0.499 6 D N 1.398 121.716 120.400 -0.136 0.000 2.310 6 D HA -0.023 4.617 4.640 -0.000 0.000 0.212 6 D C 2.109 178.234 176.300 -0.291 0.000 0.965 6 D CA 1.282 55.164 54.000 -0.197 0.000 0.879 6 D CB 0.248 40.952 40.800 -0.159 0.000 0.921 6 D HN 0.748 nan 8.370 nan 0.000 0.510 7 E N -0.314 119.637 120.200 -0.416 0.000 2.265 7 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 7 E C 0.786 176.862 176.600 -0.872 0.000 0.996 7 E CA 0.676 56.704 56.400 -0.619 0.000 0.832 7 E CB -0.327 28.928 29.700 -0.741 0.000 0.756 7 E HN 0.447 nan 8.360 nan 0.000 0.491 8 Y N 0.089 120.279 120.300 -0.185 0.000 2.493 8 Y HA 0.258 4.807 4.550 -0.002 0.000 0.275 8 Y C 0.292 176.040 175.900 -0.253 0.000 1.183 8 Y CA -0.205 57.765 58.100 -0.217 0.000 1.258 8 Y CB -0.054 38.309 38.460 -0.163 0.000 1.108 8 Y HN -0.073 nan 8.280 nan 0.000 0.521 9 L N -1.306 119.774 121.223 -0.239 0.000 2.352 9 L HA 0.321 4.661 4.340 -0.000 0.000 0.269 9 L C -0.699 176.102 176.870 -0.115 0.000 1.034 9 L CA -0.946 53.810 54.840 -0.140 0.000 0.806 9 L CB 1.046 42.903 42.059 -0.336 0.000 1.244 9 L HN 0.133 nan 8.230 nan 0.000 0.447 10 W N 1.328 122.774 121.300 0.244 0.000 2.388 10 W HA 0.208 4.868 4.660 0.001 0.000 0.308 10 W C 0.865 177.494 176.519 0.183 0.000 1.263 10 W CA 0.118 57.569 57.345 0.176 0.000 1.286 10 W CB 0.911 30.449 29.460 0.131 0.000 1.294 10 W HN 0.364 nan 8.180 nan 0.000 0.493 11 S N 2.809 118.634 115.700 0.210 0.000 2.575 11 S HA 0.290 4.759 4.470 -0.000 0.000 0.295 11 S C 1.403 176.102 174.600 0.165 0.000 1.267 11 S CA 1.284 59.562 58.200 0.131 0.000 1.074 11 S CB -0.012 63.221 63.200 0.055 0.000 0.829 11 S HN 1.222 nan 8.310 nan 0.000 0.497 12 G N 3.390 112.275 108.800 0.143 0.000 2.175 12 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.265 12 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.265 12 G C 1.234 176.209 174.900 0.126 0.000 0.979 12 G CA 0.661 45.832 45.100 0.118 0.000 0.663 12 G HN 2.241 nan 8.290 nan 0.000 0.533 13 G N -2.560 106.368 108.800 0.214 0.000 2.155 13 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.257 13 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.257 13 G C 0.335 175.155 174.900 -0.133 0.000 0.983 13 G CA 0.743 45.822 45.100 -0.035 0.000 0.676 13 G HN 1.667 nan 8.290 nan 0.000 0.528 14 V N 1.177 121.088 119.914 -0.005 0.000 2.394 14 V HA 0.632 4.752 4.120 -0.000 0.000 0.282 14 V C 0.467 176.499 176.094 -0.103 0.000 1.031 14 V CA -0.538 61.713 62.300 -0.082 0.000 0.881 14 V CB 1.663 33.487 31.823 0.001 0.000 0.982 14 V HN 0.289 nan 8.190 nan 0.000 0.451 15 I N 7.538 127.891 120.570 -0.361 0.000 2.420 15 I HA 0.380 4.550 4.170 -0.000 0.000 0.282 15 I C -2.571 173.446 176.117 -0.166 0.000 1.019 15 I CA -1.918 59.056 61.300 -0.543 0.000 1.130 15 I CB 2.129 39.536 38.000 -0.989 0.000 1.262 15 I HN 0.437 nan 8.210 nan 0.000 0.454 16 P HA 0.241 nan 4.420 nan 0.000 0.278 16 P C -1.496 175.866 177.300 0.103 0.000 1.238 16 P CA -0.094 63.019 63.100 0.022 0.000 0.794 16 P CB 0.493 32.228 31.700 0.058 0.000 0.955 17 Y N -1.248 119.051 120.300 -0.003 0.000 2.588 17 Y HA 0.841 5.390 4.550 -0.001 0.000 0.343 17 Y C -0.896 174.943 175.900 -0.102 0.000 1.065 17 Y CA -1.130 56.955 58.100 -0.026 0.000 1.038 17 Y CB 0.952 39.332 38.460 -0.133 0.000 1.297 17 Y HN 0.423 nan 8.280 nan 0.000 0.467 18 T N -0.667 113.916 114.554 0.049 0.000 2.906 18 T HA 0.634 4.984 4.350 -0.000 0.000 0.295 18 T C -1.480 173.233 174.700 0.022 0.000 1.061 18 T CA -0.616 61.467 62.100 -0.030 0.000 1.000 18 T CB 1.483 70.385 68.868 0.057 0.000 1.103 18 T HN 0.443 nan 8.240 nan 0.000 0.486 19 F N 1.682 121.752 119.950 0.201 0.000 2.350 19 F HA 0.600 5.127 4.527 0.000 0.000 0.365 19 F C 0.804 176.683 175.800 0.131 0.000 1.122 19 F CA -1.278 56.821 58.000 0.164 0.000 1.139 19 F CB 0.858 39.935 39.000 0.128 0.000 1.220 19 F HN 0.896 nan 8.300 nan 0.000 0.499 20 A N 3.132 126.145 122.820 0.322 0.000 2.798 20 A HA 0.527 4.847 4.320 -0.000 0.000 0.316 20 A C 1.003 178.706 177.584 0.199 0.000 1.506 20 A CA 0.177 52.346 52.037 0.219 0.000 1.162 20 A CB -0.896 18.207 19.000 0.171 0.000 1.138 20 A HN 1.355 nan 8.150 nan 0.000 0.532 21 G N 1.085 109.977 108.800 0.153 0.000 2.248 21 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.252 21 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.252 21 G C -0.171 174.772 174.900 0.072 0.000 1.085 21 G CA 0.051 45.211 45.100 0.100 0.000 0.845 21 G HN 1.194 nan 8.290 nan 0.000 0.494 22 V N 1.262 121.199 119.914 0.038 0.000 2.435 22 V HA 0.694 4.814 4.120 -0.000 0.000 0.290 22 V C 1.119 177.122 176.094 -0.151 0.000 1.030 22 V CA -0.120 62.139 62.300 -0.070 0.000 0.881 22 V CB 1.672 33.406 31.823 -0.148 0.000 0.983 22 V HN 0.991 nan 8.190 nan 0.000 0.445 23 S N 3.690 119.308 115.700 -0.136 0.000 2.589 23 S HA 0.246 4.715 4.470 -0.000 0.000 0.265 23 S C 1.520 176.009 174.600 -0.185 0.000 1.342 23 S CA 0.106 58.230 58.200 -0.127 0.000 1.005 23 S CB 1.150 64.290 63.200 -0.099 0.000 0.909 23 S HN 1.022 nan 8.310 nan 0.000 0.555 24 G N 0.721 109.435 108.800 -0.144 0.000 2.440 24 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.218 24 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.218 24 G C 1.540 176.348 174.900 -0.154 0.000 1.154 24 G CA 0.748 45.758 45.100 -0.151 0.000 0.767 24 G HN 1.100 nan 8.290 nan 0.000 0.552 25 A N 0.883 123.628 122.820 -0.126 0.000 1.933 25 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 25 A C 2.100 179.599 177.584 -0.142 0.000 1.175 25 A CA 2.074 54.042 52.037 -0.115 0.000 0.628 25 A CB -0.325 18.617 19.000 -0.097 0.000 0.814 25 A HN 0.285 nan 8.150 nan 0.000 0.444 26 D N -0.327 119.968 120.400 -0.175 0.000 2.097 26 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 26 D C 2.187 178.332 176.300 -0.258 0.000 0.984 26 D CA 1.386 55.267 54.000 -0.198 0.000 0.826 26 D CB -0.548 40.137 40.800 -0.192 0.000 0.973 26 D HN 0.591 nan 8.370 nan 0.000 0.460 27 Q N 0.504 120.052 119.800 -0.420 0.000 2.133 27 Q HA -0.149 4.191 4.340 -0.000 0.000 0.208 27 Q C 2.272 178.130 176.000 -0.236 0.000 0.991 27 Q CA 1.736 57.183 55.803 -0.594 0.000 0.867 27 Q CB -0.128 28.143 28.738 -0.777 0.000 0.911 27 Q HN 0.177 nan 8.270 nan 0.000 0.417 28 S N 0.766 116.374 115.700 -0.154 0.000 2.368 28 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 28 S C 2.108 176.673 174.600 -0.057 0.000 1.029 28 S CA 0.932 59.087 58.200 -0.076 0.000 0.988 28 S CB -0.330 62.833 63.200 -0.062 0.000 0.838 28 S HN 0.507 nan 8.310 nan 0.000 0.462 29 A N 1.711 124.486 122.820 -0.075 0.000 1.908 29 A HA -0.051 4.268 4.320 -0.000 0.000 0.218 29 A C 2.113 179.673 177.584 -0.039 0.000 1.181 29 A CA 1.290 53.301 52.037 -0.044 0.000 0.627 29 A CB -0.765 18.190 19.000 -0.076 0.000 0.818 29 A HN 0.483 nan 8.150 nan 0.000 0.445 30 I N -0.465 120.065 120.570 -0.067 0.000 2.252 30 I HA -0.237 3.932 4.170 -0.000 0.000 0.245 30 I C 2.316 178.367 176.117 -0.111 0.000 1.102 30 I CA 1.005 62.263 61.300 -0.070 0.000 1.385 30 I CB -0.315 37.702 38.000 0.028 0.000 1.064 30 I HN 0.283 nan 8.210 nan 0.000 0.414 31 L N 0.137 121.330 121.223 -0.050 0.000 2.083 31 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 31 L C 2.604 179.443 176.870 -0.051 0.000 1.083 31 L CA 1.299 56.098 54.840 -0.068 0.000 0.752 31 L CB -0.531 41.537 42.059 0.014 0.000 0.899 31 L HN 0.249 nan 8.230 nan 0.000 0.433 32 S N -0.125 115.576 115.700 0.001 0.000 2.428 32 S HA -0.059 4.411 4.470 -0.000 0.000 0.230 32 S C 2.068 176.736 174.600 0.114 0.000 1.014 32 S CA 0.821 59.065 58.200 0.072 0.000 0.957 32 S CB -0.574 62.691 63.200 0.109 0.000 0.784 32 S HN 0.549 nan 8.310 nan 0.000 0.499 33 G N 2.030 110.819 108.800 -0.019 0.000 2.418 33 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 33 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 33 G C 1.392 176.166 174.900 -0.210 0.000 1.158 33 G CA 0.741 45.716 45.100 -0.208 0.000 0.771 33 G HN 0.433 nan 8.290 nan 0.000 0.545 34 M N -0.241 119.190 119.600 -0.282 0.000 2.175 34 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 34 M C 2.637 178.900 176.300 -0.063 0.000 1.063 34 M CA 1.246 56.315 55.300 -0.385 0.000 1.119 34 M CB -0.246 31.974 32.600 -0.635 0.000 1.377 34 M HN 0.304 nan 8.290 nan 0.000 0.415 35 Q N 0.753 120.543 119.800 -0.017 0.000 2.020 35 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 35 Q C 1.887 177.928 176.000 0.067 0.000 0.982 35 Q CA 1.904 57.735 55.803 0.047 0.000 0.838 35 Q CB -0.063 28.706 28.738 0.051 0.000 0.899 35 Q HN 0.525 nan 8.270 nan 0.000 0.423 36 E N 0.045 120.300 120.200 0.091 0.000 2.130 36 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 36 E C 2.015 178.653 176.600 0.063 0.000 0.998 36 E CA 1.166 57.628 56.400 0.104 0.000 0.806 36 E CB -0.124 29.691 29.700 0.191 0.000 0.738 36 E HN 0.404 nan 8.360 nan 0.000 0.459 37 L N 0.501 121.758 121.223 0.058 0.000 2.056 37 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 37 L C 2.389 179.304 176.870 0.076 0.000 1.078 37 L CA 1.337 56.224 54.840 0.078 0.000 0.749 37 L CB -0.227 41.934 42.059 0.170 0.000 0.901 37 L HN 0.175 nan 8.230 nan 0.000 0.433 38 E N -0.382 119.878 120.200 0.100 0.000 2.208 38 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 38 E C 1.915 178.536 176.600 0.035 0.000 0.988 38 E CA 0.678 57.119 56.400 0.067 0.000 0.828 38 E CB 0.084 29.842 29.700 0.096 0.000 0.763 38 E HN 0.550 nan 8.360 nan 0.000 0.478 39 E N 0.846 121.068 120.200 0.037 0.000 2.107 39 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 39 E C 1.730 178.336 176.600 0.011 0.000 0.982 39 E CA 0.783 57.196 56.400 0.022 0.000 0.809 39 E CB 0.168 29.881 29.700 0.022 0.000 0.756 39 E HN 0.072 nan 8.360 nan 0.000 0.459 40 K N 0.075 120.481 120.400 0.011 0.000 2.352 40 K HA 0.035 4.355 4.320 -0.000 0.000 0.194 40 K C 0.791 177.388 176.600 -0.005 0.000 1.038 40 K CA 0.694 56.981 56.287 -0.000 0.000 1.023 40 K CB 0.817 33.316 32.500 -0.002 0.000 0.840 40 K HN 0.094 nan 8.250 nan 0.000 0.519 41 T N -3.067 111.481 114.554 -0.009 0.000 2.887 41 T HA 0.136 4.486 4.350 -0.000 0.000 0.292 41 T C 1.164 175.841 174.700 -0.038 0.000 1.087 41 T CA -0.953 61.131 62.100 -0.026 0.000 1.009 41 T CB 1.312 70.150 68.868 -0.050 0.000 1.203 41 T HN 0.211 nan 8.240 nan 0.000 0.518 42 c N 0.967 119.537 118.600 -0.050 0.000 2.522 42 c HA 0.406 4.976 4.570 -0.000 0.000 0.271 42 c C 1.108 175.117 174.090 -0.134 0.000 1.425 42 c CA -0.843 55.450 56.329 -0.060 0.000 1.751 42 c CB -1.630 40.869 42.510 -0.017 0.000 1.775 42 c HN 0.707 nan 8.230 nan 0.000 0.557 43 I N 2.705 123.141 120.570 -0.224 0.000 2.618 43 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 43 I C 0.210 176.131 176.117 -0.328 0.000 1.146 43 I CA 0.966 62.038 61.300 -0.380 0.000 1.425 43 I CB 0.091 37.800 38.000 -0.485 0.000 1.383 43 I HN 0.384 nan 8.210 nan 0.000 0.562 44 R N 6.109 126.386 120.500 -0.371 0.000 2.534 44 R HA 0.465 4.805 4.340 -0.000 0.000 0.301 44 R C -1.230 174.856 176.300 -0.355 0.000 0.961 44 R CA -0.758 55.201 56.100 -0.236 0.000 0.871 44 R CB 1.558 31.798 30.300 -0.100 0.000 1.170 44 R HN 0.253 nan 8.270 nan 0.000 0.446 45 F N 2.276 122.219 119.950 -0.012 0.000 2.404 45 F HA 0.378 4.905 4.527 0.000 0.000 0.354 45 F C 0.660 176.568 175.800 0.179 0.000 1.122 45 F CA -0.775 57.263 58.000 0.064 0.000 1.080 45 F CB 1.663 40.661 39.000 -0.002 0.000 1.131 45 F HN 0.143 nan 8.300 nan 0.000 0.471 46 V N 2.032 122.093 119.914 0.245 0.000 2.735 46 V HA 0.681 4.801 4.120 -0.000 0.000 0.310 46 V C -2.924 172.981 176.094 -0.315 0.000 1.061 46 V CA -3.274 59.050 62.300 0.040 0.000 0.913 46 V CB 1.841 33.657 31.823 -0.012 0.000 1.005 46 V HN 0.410 nan 8.190 nan 0.000 0.428 47 P HA 0.112 nan 4.420 nan 0.000 0.263 47 P C -0.413 176.640 177.300 -0.411 0.000 1.195 47 P CA 0.112 62.814 63.100 -0.663 0.000 0.762 47 P CB 0.267 31.765 31.700 -0.337 0.000 0.799 48 R N 3.141 123.379 120.500 -0.436 0.000 2.442 48 R HA 0.135 4.475 4.340 -0.000 0.000 0.291 48 R C 0.816 176.956 176.300 -0.266 0.000 1.069 48 R CA 0.717 56.623 56.100 -0.323 0.000 1.022 48 R CB 0.369 30.398 30.300 -0.452 0.000 0.976 48 R HN 0.589 nan 8.270 nan 0.000 0.443 49 T N -0.999 113.439 114.554 -0.194 0.000 3.397 49 T HA -0.021 4.329 4.350 -0.000 0.000 0.233 49 T C 1.468 176.086 174.700 -0.137 0.000 0.969 49 T CA 0.722 62.734 62.100 -0.147 0.000 1.316 49 T CB -0.215 68.595 68.868 -0.097 0.000 1.175 49 T HN 0.596 nan 8.240 nan 0.000 0.381 50 T N -0.590 113.907 114.554 -0.094 0.000 2.990 50 T HA 0.302 4.652 4.350 -0.000 0.000 0.250 50 T C 0.287 174.966 174.700 -0.035 0.000 1.041 50 T CA -0.232 61.832 62.100 -0.061 0.000 1.010 50 T CB -0.322 68.526 68.868 -0.033 0.000 1.003 50 T HN 0.361 nan 8.240 nan 0.000 0.499 51 E N 2.635 122.819 120.200 -0.027 0.000 2.481 51 E HA 0.185 4.534 4.350 -0.000 0.000 0.263 51 E C 1.229 177.913 176.600 0.140 0.000 0.992 51 E CA 0.465 56.900 56.400 0.058 0.000 0.938 51 E CB 0.705 30.466 29.700 0.102 0.000 0.933 51 E HN 0.482 nan 8.360 nan 0.000 0.453 52 S N 1.177 116.980 115.700 0.171 0.000 2.470 52 S HA 0.009 4.479 4.470 -0.000 0.000 0.222 52 S C 0.165 174.932 174.600 0.279 0.000 1.024 52 S CA -0.004 58.321 58.200 0.207 0.000 0.931 52 S CB 0.219 63.478 63.200 0.100 0.000 0.791 52 S HN 0.391 nan 8.310 nan 0.000 0.513 53 D N 1.530 122.087 120.400 0.262 0.000 2.256 53 D HA 0.591 5.231 4.640 -0.000 0.000 0.240 53 D C -0.645 175.979 176.300 0.539 0.000 1.062 53 D CA -0.245 53.902 54.000 0.245 0.000 0.832 53 D CB 1.311 42.148 40.800 0.062 0.000 1.135 53 D HN 0.565 nan 8.370 nan 0.000 0.484 54 Y N -1.898 118.620 120.300 0.362 0.000 2.702 54 Y HA 0.499 5.049 4.550 -0.000 0.000 0.336 54 Y C -1.777 174.283 175.900 0.266 0.000 1.203 54 Y CA -1.359 56.912 58.100 0.286 0.000 1.072 54 Y CB 0.530 39.064 38.460 0.123 0.000 1.327 54 Y HN 0.074 nan 8.280 nan 0.000 0.456 55 V N 2.211 122.287 119.914 0.270 0.000 2.439 55 V HA 0.308 4.428 4.120 -0.000 0.000 0.282 55 V C -0.417 175.826 176.094 0.249 0.000 1.039 55 V CA -0.455 61.958 62.300 0.188 0.000 0.913 55 V CB 1.326 33.216 31.823 0.112 0.000 0.983 55 V HN 0.782 nan 8.190 nan 0.000 0.460 56 E N 5.729 126.039 120.200 0.184 0.000 2.073 56 E HA 0.442 4.792 4.350 -0.000 0.000 0.269 56 E C -1.044 175.716 176.600 0.268 0.000 0.917 56 E CA -0.517 56.022 56.400 0.231 0.000 0.757 56 E CB 0.958 30.760 29.700 0.169 0.000 1.111 56 E HN 0.630 nan 8.360 nan 0.000 0.410 57 I N 6.181 126.900 120.570 0.249 0.000 2.331 57 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 57 I C -0.532 175.805 176.117 0.367 0.000 0.998 57 I CA -0.709 60.734 61.300 0.238 0.000 1.267 57 I CB 0.425 38.507 38.000 0.137 0.000 1.386 57 I HN 0.434 nan 8.210 nan 0.000 0.476 58 F N 2.480 122.451 119.950 0.034 0.000 2.631 58 F HA 0.543 5.070 4.527 -0.001 0.000 0.308 58 F C 0.342 176.125 175.800 -0.029 0.000 1.097 58 F CA -1.044 56.975 58.000 0.031 0.000 0.952 58 F CB 1.172 40.188 39.000 0.027 0.000 1.307 58 F HN 0.358 nan 8.300 nan 0.000 0.450 59 T N -3.220 111.269 114.554 -0.109 0.000 3.044 59 T HA 0.114 4.464 4.350 -0.000 0.000 0.260 59 T C 0.960 175.603 174.700 -0.095 0.000 1.019 59 T CA 0.598 62.588 62.100 -0.183 0.000 0.921 59 T CB -0.509 68.296 68.868 -0.106 0.000 1.053 59 T HN 0.706 nan 8.240 nan 0.000 0.533 60 S N 0.435 116.182 115.700 0.080 0.000 2.593 60 S HA 0.440 4.910 4.470 -0.000 0.000 0.217 60 S C 1.339 176.057 174.600 0.197 0.000 0.966 60 S CA -0.200 58.090 58.200 0.151 0.000 0.914 60 S CB -0.190 63.135 63.200 0.207 0.000 0.776 60 S HN 0.641 nan 8.310 nan 0.000 0.523 61 G N 1.230 110.114 108.800 0.140 0.000 2.666 61 G HA2 0.512 4.471 3.960 -0.000 0.000 0.207 61 G HA3 0.512 4.471 3.960 -0.000 0.000 0.207 61 G C -0.616 174.352 174.900 0.114 0.000 1.481 61 G CA -0.243 45.008 45.100 0.252 0.000 1.071 61 G HN 0.495 nan 8.290 nan 0.000 0.572 62 S N -1.332 114.470 115.700 0.170 0.000 2.677 62 S HA 0.604 5.074 4.470 -0.000 0.000 0.283 62 S C -0.103 174.618 174.600 0.203 0.000 1.159 62 S CA 0.853 59.140 58.200 0.145 0.000 1.001 62 S CB 0.575 63.876 63.200 0.169 0.000 1.032 62 S HN 2.489 nan 8.310 nan 0.000 0.487 63 G N 2.450 111.325 108.800 0.125 0.000 2.756 63 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.678 63 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.678 63 G C -0.472 174.476 174.900 0.079 0.000 1.349 63 G CA -0.410 44.797 45.100 0.180 0.000 0.847 63 G HN 1.436 nan 8.290 nan 0.000 0.548 64 c N 1.827 120.520 118.600 0.154 0.000 2.298 64 c HA 0.957 5.526 4.570 -0.000 0.000 0.323 64 c C 0.181 174.435 174.090 0.273 0.000 1.284 64 c CA -0.138 56.241 56.329 0.082 0.000 1.577 64 c CB -0.627 41.980 42.510 0.162 0.000 2.249 64 c HN 1.114 nan 8.230 nan 0.000 0.497 65 W N 1.034 122.406 121.300 0.121 0.000 3.057 65 W HA 0.715 5.374 4.660 -0.001 0.000 0.328 65 W C -1.280 175.292 176.519 0.088 0.000 1.232 65 W CA -0.605 56.813 57.345 0.122 0.000 1.187 65 W CB 0.989 30.484 29.460 0.057 0.000 1.417 65 W HN 0.583 nan 8.180 nan 0.000 0.569 66 S N 0.190 116.179 115.700 0.482 0.000 2.543 66 S HA 0.558 5.028 4.470 -0.000 0.000 0.274 66 S C -1.585 173.105 174.600 0.149 0.000 1.149 66 S CA -0.456 57.953 58.200 0.349 0.000 0.866 66 S CB 0.920 64.294 63.200 0.290 0.000 1.111 66 S HN 0.362 nan 8.310 nan 0.000 0.457 67 Y N 1.118 121.589 120.300 0.284 0.000 2.296 67 Y HA 0.404 4.953 4.550 -0.001 0.000 0.343 67 Y C 0.689 176.655 175.900 0.109 0.000 1.292 67 Y CA -0.261 57.930 58.100 0.151 0.000 1.490 67 Y CB 0.476 39.034 38.460 0.163 0.000 1.359 67 Y HN 0.370 nan 8.280 nan 0.000 0.599 68 V N 1.923 121.946 119.914 0.182 0.000 2.350 68 V HA 0.598 4.717 4.120 -0.000 0.000 0.276 68 V C 0.498 176.639 176.094 0.078 0.000 1.028 68 V CA -0.230 62.105 62.300 0.060 0.000 0.860 68 V CB 0.275 32.023 31.823 -0.125 0.000 0.990 68 V HN 1.078 nan 8.190 nan 0.000 0.453 69 G N 4.690 113.591 108.800 0.170 0.000 2.750 69 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.228 69 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.228 69 G C -0.195 174.832 174.900 0.212 0.000 1.367 69 G CA -0.071 45.155 45.100 0.211 0.000 0.871 69 G HN 0.943 nan 8.290 nan 0.000 0.560 70 R N 0.348 120.777 120.500 -0.118 0.000 2.248 70 R HA 0.446 4.786 4.340 -0.000 0.000 0.337 70 R C 1.728 177.914 176.300 -0.190 0.000 1.085 70 R CA 0.174 55.935 56.100 -0.566 0.000 0.934 70 R CB -0.217 29.250 30.300 -1.388 0.000 1.034 70 R HN 0.768 nan 8.270 nan 0.000 0.465 71 I N 1.109 121.606 120.570 -0.122 0.000 3.793 71 I HA 0.167 4.337 4.170 -0.000 0.000 0.315 71 I C -0.375 175.672 176.117 -0.115 0.000 1.275 71 I CA -0.217 61.038 61.300 -0.075 0.000 1.214 71 I CB -0.064 37.841 38.000 -0.159 0.000 1.018 71 I HN 0.690 nan 8.210 nan 0.000 0.439 72 S N 0.135 115.731 115.700 -0.173 0.000 3.161 72 S HA 0.182 4.652 4.470 -0.000 0.000 0.856 72 S C 0.228 174.758 174.600 -0.116 0.000 1.047 72 S CA -0.234 57.880 58.200 -0.143 0.000 1.225 72 S CB -1.727 61.406 63.200 -0.112 0.000 0.864 72 S HN 2.343 nan 8.310 nan 0.000 0.251 73 G N 2.104 110.855 108.800 -0.081 0.000 2.750 73 G HA2 0.367 4.327 3.960 -0.000 0.000 0.228 73 G HA3 0.367 4.327 3.960 -0.000 0.000 0.228 73 G C 0.281 175.054 174.900 -0.211 0.000 1.367 73 G CA 0.442 45.487 45.100 -0.092 0.000 0.871 73 G HN 2.519 nan 8.290 nan 0.000 0.560 74 A N 0.332 122.939 122.820 -0.355 0.000 2.409 74 A HA 0.628 4.948 4.320 -0.000 0.000 0.267 74 A C 0.636 178.021 177.584 -0.331 0.000 1.127 74 A CA 1.104 52.701 52.037 -0.734 0.000 0.795 74 A CB 0.186 18.817 19.000 -0.615 0.000 1.061 74 A HN 1.440 nan 8.150 nan 0.000 0.502 75 Q N 2.544 122.224 119.800 -0.200 0.000 2.365 75 Q HA 0.573 4.913 4.340 -0.000 0.000 0.269 75 Q C -1.065 175.032 176.000 0.162 0.000 1.061 75 Q CA -0.829 54.958 55.803 -0.026 0.000 0.816 75 Q CB 1.491 30.219 28.738 -0.017 0.000 1.325 75 Q HN 0.733 nan 8.270 nan 0.000 0.446 76 Q N 0.930 120.947 119.800 0.362 0.000 2.222 76 Q HA 0.550 4.890 4.340 -0.000 0.000 0.252 76 Q C -1.012 175.190 176.000 0.337 0.000 0.926 76 Q CA -0.846 55.175 55.803 0.364 0.000 0.899 76 Q CB 2.344 31.331 28.738 0.414 0.000 1.250 76 Q HN 0.488 nan 8.270 nan 0.000 0.441 77 V N 1.691 121.704 119.914 0.165 0.000 2.376 77 V HA 0.190 4.310 4.120 -0.000 0.000 0.287 77 V C -0.391 175.446 176.094 -0.428 0.000 1.015 77 V CA -0.451 61.807 62.300 -0.070 0.000 0.834 77 V CB 1.697 33.529 31.823 0.015 0.000 1.001 77 V HN 0.737 nan 8.190 nan 0.000 0.428 78 S N 6.066 121.132 115.700 -1.057 0.000 2.489 78 S HA 0.673 5.143 4.470 -0.000 0.000 0.277 78 S C -0.532 173.603 174.600 -0.775 0.000 1.230 78 S CA -0.382 56.968 58.200 -1.416 0.000 1.053 78 S CB 0.302 62.454 63.200 -1.747 0.000 0.955 78 S HN 0.596 nan 8.310 nan 0.000 0.488 79 L N 5.195 126.045 121.223 -0.623 0.000 2.488 79 L HA 0.370 4.710 4.340 -0.000 0.000 0.250 79 L C 0.288 176.980 176.870 -0.297 0.000 1.280 79 L CA -0.354 54.287 54.840 -0.331 0.000 0.929 79 L CB 1.127 43.059 42.059 -0.210 0.000 1.200 79 L HN 0.723 nan 8.230 nan 0.000 0.495 80 Q N 1.233 120.874 119.800 -0.265 0.000 2.436 80 Q HA -0.111 4.229 4.340 -0.000 0.000 0.326 80 Q C 1.330 177.242 176.000 -0.147 0.000 1.079 80 Q CA 0.707 56.404 55.803 -0.176 0.000 1.049 80 Q CB 1.182 29.864 28.738 -0.094 0.000 1.047 80 Q HN 0.760 nan 8.270 nan 0.000 0.386 81 A N 5.216 127.958 122.820 -0.131 0.000 1.917 81 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 81 A C 0.422 177.922 177.584 -0.139 0.000 1.182 81 A CA 1.456 53.414 52.037 -0.131 0.000 0.633 81 A CB 0.013 18.955 19.000 -0.097 0.000 0.819 81 A HN 0.834 nan 8.150 nan 0.000 0.448 82 N N -1.101 117.535 118.700 -0.106 0.000 2.558 82 N HA 0.447 5.186 4.740 -0.000 0.000 0.242 82 N C 0.426 175.886 175.510 -0.084 0.000 0.979 82 N CA 0.699 53.686 53.050 -0.104 0.000 0.931 82 N CB 1.497 39.939 38.487 -0.075 0.000 1.122 82 N HN 0.460 nan 8.380 nan 0.000 0.508 83 G N 0.200 108.944 108.800 -0.092 0.000 3.211 83 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.202 83 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.202 83 G C 0.563 175.494 174.900 0.051 0.000 1.035 83 G CA -0.109 44.982 45.100 -0.016 0.000 0.846 83 G HN 0.577 nan 8.290 nan 0.000 0.464 84 c N 1.175 119.739 118.600 -0.060 0.000 3.724 84 c HA 0.493 5.062 4.570 -0.000 0.000 0.327 84 c C 1.236 175.249 174.090 -0.128 0.000 1.490 84 c CA 0.034 56.367 56.329 0.007 0.000 1.825 84 c CB 0.312 42.805 42.510 -0.028 0.000 2.613 84 c HN 0.256 nan 8.230 nan 0.000 0.692 85 V N 2.525 122.215 119.914 -0.375 0.000 2.055 85 V HA 0.175 4.295 4.120 -0.000 0.000 0.248 85 V C -0.830 174.917 176.094 -0.577 0.000 1.476 85 V CA 0.679 62.753 62.300 -0.377 0.000 1.417 85 V CB -1.655 29.985 31.823 -0.305 0.000 1.465 85 V HN 0.441 nan 8.190 nan 0.000 0.502 86 Y N -0.272 120.037 120.300 0.015 0.000 2.477 86 Y HA 0.411 4.960 4.550 -0.000 0.000 0.347 86 Y C 1.127 177.072 175.900 0.074 0.000 0.981 86 Y CA -1.164 56.971 58.100 0.059 0.000 1.033 86 Y CB 1.275 39.803 38.460 0.115 0.000 1.245 86 Y HN 0.292 nan 8.280 nan 0.000 0.455 87 H N 1.638 120.796 119.070 0.147 0.000 2.319 87 H HA -0.155 4.401 4.556 -0.000 0.000 0.297 87 H C 1.996 177.366 175.328 0.069 0.000 1.097 87 H CA 2.522 58.605 56.048 0.058 0.000 1.285 87 H CB -0.189 29.580 29.762 0.012 0.000 1.368 87 H HN 0.965 nan 8.280 nan 0.000 0.495 88 G N -1.662 107.212 108.800 0.123 0.000 2.404 88 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.215 88 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.215 88 G C 1.779 176.733 174.900 0.090 0.000 1.174 88 G CA 1.154 46.291 45.100 0.062 0.000 0.780 88 G HN 0.469 nan 8.290 nan 0.000 0.537 89 T N 1.597 116.248 114.554 0.161 0.000 2.720 89 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 89 T C 2.369 177.151 174.700 0.136 0.000 1.037 89 T CA 1.056 63.267 62.100 0.185 0.000 1.144 89 T CB -0.181 68.835 68.868 0.247 0.000 0.864 89 T HN 0.246 nan 8.240 nan 0.000 0.444 90 I N 0.637 121.232 120.570 0.041 0.000 2.151 90 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 90 I C 2.279 178.354 176.117 -0.070 0.000 1.080 90 I CA 1.529 62.801 61.300 -0.047 0.000 1.339 90 I CB -0.427 37.502 38.000 -0.119 0.000 1.039 90 I HN 0.218 nan 8.210 nan 0.000 0.409 91 I N -0.341 120.167 120.570 -0.102 0.000 2.252 91 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 91 I C 2.634 178.740 176.117 -0.018 0.000 1.102 91 I CA 1.466 62.711 61.300 -0.093 0.000 1.385 91 I CB -0.566 37.356 38.000 -0.130 0.000 1.064 91 I HN 0.277 nan 8.210 nan 0.000 0.414 92 H N 1.275 120.320 119.070 -0.041 0.000 2.319 92 H HA -0.189 4.367 4.556 0.000 0.000 0.299 92 H C 2.145 177.438 175.328 -0.058 0.000 1.092 92 H CA 1.937 57.960 56.048 -0.041 0.000 1.302 92 H CB 0.170 29.972 29.762 0.067 0.000 1.373 92 H HN 0.170 nan 8.280 nan 0.000 0.497 93 E N 0.358 120.620 120.200 0.103 0.000 2.072 93 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 93 E C 2.587 179.240 176.600 0.088 0.000 0.985 93 E CA 0.935 57.419 56.400 0.141 0.000 0.801 93 E CB -0.298 29.498 29.700 0.160 0.000 0.750 93 E HN 0.540 nan 8.360 nan 0.000 0.452 94 L N 0.271 121.510 121.223 0.028 0.000 2.217 94 L HA -0.002 4.338 4.340 -0.000 0.000 0.211 94 L C 2.632 179.554 176.870 0.086 0.000 1.107 94 L CA 0.633 55.505 54.840 0.053 0.000 0.783 94 L CB -0.302 41.740 42.059 -0.029 0.000 0.919 94 L HN 0.120 nan 8.230 nan 0.000 0.442 95 M N -1.162 118.436 119.600 -0.002 0.000 2.296 95 M HA -0.175 4.305 4.480 -0.000 0.000 0.265 95 M C 2.310 178.639 176.300 0.048 0.000 1.064 95 M CA 1.388 56.682 55.300 -0.009 0.000 1.109 95 M CB -0.140 32.380 32.600 -0.134 0.000 1.396 95 M HN 0.242 nan 8.290 nan 0.000 0.430 96 H N 0.185 119.247 119.070 -0.013 0.000 2.293 96 H HA -0.056 4.499 4.556 -0.001 0.000 0.300 96 H C 2.174 177.573 175.328 0.118 0.000 1.082 96 H CA 1.904 57.954 56.048 0.003 0.000 1.308 96 H CB -0.695 29.050 29.762 -0.028 0.000 1.375 96 H HN 0.543 nan 8.280 nan 0.000 0.495 97 A N 0.952 123.956 122.820 0.306 0.000 1.940 97 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 97 A C 2.689 180.538 177.584 0.441 0.000 1.176 97 A CA 1.387 53.642 52.037 0.363 0.000 0.631 97 A CB -0.913 18.252 19.000 0.275 0.000 0.814 97 A HN 0.336 nan 8.150 nan 0.000 0.446 98 I N -1.343 119.421 120.570 0.323 0.000 2.335 98 I HA -0.153 4.016 4.170 -0.000 0.000 0.251 98 I C 1.726 178.132 176.117 0.482 0.000 1.129 98 I CA 1.488 63.029 61.300 0.402 0.000 1.402 98 I CB -0.078 38.088 38.000 0.277 0.000 1.069 98 I HN 0.536 nan 8.210 nan 0.000 0.424 99 G N -0.734 108.228 108.800 0.269 0.000 2.407 99 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.210 99 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.210 99 G C -0.223 174.386 174.900 -0.486 0.000 1.015 99 G CA -0.806 44.256 45.100 -0.063 0.000 0.807 99 G HN 0.084 nan 8.290 nan 0.000 0.539 100 F N 0.538 120.414 119.950 -0.124 0.000 2.480 100 F HA 0.798 5.326 4.527 0.001 0.000 0.329 100 F C 0.557 176.233 175.800 -0.206 0.000 1.091 100 F CA -1.203 56.678 58.000 -0.198 0.000 0.972 100 F CB 1.138 40.072 39.000 -0.110 0.000 1.150 100 F HN 0.032 nan 8.300 nan 0.000 0.467 101 Y N 0.051 120.412 120.300 0.102 0.000 2.356 101 Y HA 0.303 4.852 4.550 -0.002 0.000 0.341 101 Y C 0.484 176.350 175.900 -0.056 0.000 1.343 101 Y CA -0.807 57.303 58.100 0.017 0.000 1.570 101 Y CB 0.092 38.535 38.460 -0.028 0.000 1.558 101 Y HN 0.474 nan 8.280 nan 0.000 0.557 102 H N -0.448 118.733 119.070 0.185 0.000 2.690 102 H HA 0.033 4.589 4.556 -0.000 0.000 0.365 102 H C 0.780 175.995 175.328 -0.187 0.000 1.142 102 H CA 0.036 56.020 56.048 -0.106 0.000 1.417 102 H CB 0.910 30.370 29.762 -0.504 0.000 1.446 102 H HN 0.610 nan 8.280 nan 0.000 0.599 103 E N 0.834 120.996 120.200 -0.063 0.000 2.072 103 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 103 E C 1.504 177.939 176.600 -0.275 0.000 0.985 103 E CA 1.296 57.579 56.400 -0.195 0.000 0.801 103 E CB 0.023 29.604 29.700 -0.199 0.000 0.750 103 E HN 0.743 nan 8.360 nan 0.000 0.452 104 H N -1.443 117.490 119.070 -0.229 0.000 2.547 104 H HA 0.120 4.676 4.556 0.001 0.000 0.266 104 H C 0.810 176.236 175.328 0.163 0.000 0.988 104 H CA 1.360 57.384 56.048 -0.040 0.000 1.147 104 H CB -0.466 29.168 29.762 -0.213 0.000 1.365 104 H HN 0.186 nan 8.280 nan 0.000 0.589 105 T N -1.932 112.501 114.554 -0.202 0.000 3.134 105 T HA 0.251 4.601 4.350 -0.000 0.000 0.260 105 T C 0.723 175.443 174.700 0.033 0.000 1.027 105 T CA -0.652 61.422 62.100 -0.042 0.000 0.913 105 T CB 0.493 69.295 68.868 -0.110 0.000 1.046 105 T HN 0.104 nan 8.240 nan 0.000 0.553 106 R N 0.628 121.205 120.500 0.128 0.000 2.734 106 R HA 0.302 4.642 4.340 -0.000 0.000 0.266 106 R C 1.538 177.959 176.300 0.202 0.000 1.044 106 R CA -0.085 56.136 56.100 0.200 0.000 1.128 106 R CB 0.325 30.847 30.300 0.370 0.000 1.010 106 R HN 0.255 nan 8.270 nan 0.000 0.461 107 M N 1.324 121.023 119.600 0.165 0.000 2.202 107 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 107 M C 0.880 177.313 176.300 0.221 0.000 1.063 107 M CA 1.562 56.948 55.300 0.143 0.000 1.097 107 M CB -0.256 32.384 32.600 0.067 0.000 1.382 107 M HN 0.593 nan 8.290 nan 0.000 0.413 108 D N -0.234 120.365 120.400 0.332 0.000 2.358 108 D HA -0.027 4.613 4.640 -0.000 0.000 0.224 108 D C 1.330 177.771 176.300 0.235 0.000 1.123 108 D CA 0.032 54.185 54.000 0.256 0.000 0.833 108 D CB -0.407 40.551 40.800 0.264 0.000 0.946 108 D HN 0.351 nan 8.370 nan 0.000 0.505 109 R N 0.600 121.245 120.500 0.241 0.000 2.120 109 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 109 R C 0.911 177.248 176.300 0.061 0.000 1.123 109 R CA 1.298 57.507 56.100 0.181 0.000 0.975 109 R CB -0.764 29.741 30.300 0.341 0.000 0.866 109 R HN -0.060 nan 8.270 nan 0.000 0.446 110 D N 0.393 120.836 120.400 0.071 0.000 2.312 110 D HA -0.060 4.580 4.640 -0.000 0.000 0.211 110 D C 0.669 176.936 176.300 -0.054 0.000 0.964 110 D CA 0.647 54.661 54.000 0.024 0.000 0.877 110 D CB -0.229 40.590 40.800 0.032 0.000 0.924 110 D HN 0.312 nan 8.370 nan 0.000 0.515 111 N N -0.391 118.244 118.700 -0.108 0.000 2.453 111 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 111 N C 0.923 176.069 175.510 -0.605 0.000 1.041 111 N CA 0.747 53.590 53.050 -0.344 0.000 0.900 111 N CB -0.066 38.158 38.487 -0.438 0.000 0.961 111 N HN 0.401 nan 8.380 nan 0.000 0.443 112 Y N -1.148 118.984 120.300 -0.280 0.000 2.638 112 Y HA 0.266 4.816 4.550 -0.001 0.000 0.275 112 Y C 0.772 176.658 175.900 -0.022 0.000 1.122 112 Y CA -0.375 57.540 58.100 -0.307 0.000 1.266 112 Y CB 0.651 38.493 38.460 -1.031 0.000 1.317 112 Y HN -0.170 nan 8.280 nan 0.000 0.501 113 V N -2.899 117.083 119.914 0.113 0.000 3.130 113 V HA 0.734 4.854 4.120 -0.000 0.000 0.310 113 V C -0.528 175.601 176.094 0.058 0.000 1.158 113 V CA -0.812 61.581 62.300 0.156 0.000 1.029 113 V CB 1.693 33.677 31.823 0.269 0.000 1.057 113 V HN -0.107 nan 8.190 nan 0.000 0.436 114 T N 3.876 118.439 114.554 0.016 0.000 2.823 114 T HA 0.678 5.028 4.350 -0.000 0.000 0.279 114 T C -0.548 174.078 174.700 -0.123 0.000 0.998 114 T CA -0.265 61.812 62.100 -0.039 0.000 0.994 114 T CB 1.192 70.032 68.868 -0.046 0.000 0.960 114 T HN 0.596 nan 8.240 nan 0.000 0.448 115 I N 3.640 124.068 120.570 -0.236 0.000 2.325 115 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 115 I C 0.294 176.109 176.117 -0.503 0.000 1.019 115 I CA -1.118 59.841 61.300 -0.569 0.000 1.302 115 I CB 0.473 37.821 38.000 -1.087 0.000 1.401 115 I HN 0.489 nan 8.210 nan 0.000 0.485 116 N N 6.573 125.030 118.700 -0.405 0.000 2.868 116 N HA 0.086 4.825 4.740 -0.000 0.000 0.252 116 N C 0.837 176.207 175.510 -0.233 0.000 1.130 116 N CA -0.189 52.731 53.050 -0.216 0.000 1.026 116 N CB 0.171 38.584 38.487 -0.123 0.000 1.335 116 N HN 0.373 nan 8.380 nan 0.000 0.516 117 Y N 1.350 121.588 120.300 -0.104 0.000 2.241 117 Y HA -0.254 4.296 4.550 -0.001 0.000 0.286 117 Y C 2.506 178.400 175.900 -0.011 0.000 1.166 117 Y CA 1.323 59.384 58.100 -0.065 0.000 1.203 117 Y CB 0.020 38.451 38.460 -0.047 0.000 0.977 117 Y HN 0.503 nan 8.280 nan 0.000 0.529 118 Q N -0.129 119.741 119.800 0.116 0.000 2.364 118 Q HA -0.160 4.180 4.340 -0.000 0.000 0.209 118 Q C 0.697 176.738 176.000 0.068 0.000 0.977 118 Q CA 1.483 57.336 55.803 0.083 0.000 0.885 118 Q CB -0.502 28.269 28.738 0.055 0.000 0.941 118 Q HN 0.423 nan 8.270 nan 0.000 0.464 119 N N 0.159 118.888 118.700 0.048 0.000 2.254 119 N HA 0.119 4.859 4.740 -0.000 0.000 0.190 119 N C -0.333 175.238 175.510 0.101 0.000 1.107 119 N CA 0.040 53.124 53.050 0.057 0.000 0.869 119 N CB 0.870 39.373 38.487 0.027 0.000 0.983 119 N HN 0.003 nan 8.380 nan 0.000 0.487 120 V N 2.023 122.008 119.914 0.118 0.000 2.614 120 V HA -0.003 4.117 4.120 -0.000 0.000 0.291 120 V C 0.698 176.923 176.094 0.218 0.000 1.049 120 V CA -0.886 61.548 62.300 0.223 0.000 1.038 120 V CB 1.056 33.030 31.823 0.251 0.000 0.980 120 V HN 0.164 nan 8.190 nan 0.000 0.481 121 D N 7.122 127.669 120.400 0.246 0.000 2.531 121 D HA 0.004 4.644 4.640 -0.000 0.000 0.239 121 D C -1.495 174.902 176.300 0.162 0.000 1.144 121 D CA -1.075 53.040 54.000 0.191 0.000 0.869 121 D CB 1.772 42.702 40.800 0.216 0.000 1.160 121 D HN 0.294 nan 8.370 nan 0.000 0.484 122 P HA -0.087 nan 4.420 nan 0.000 0.230 122 P C 0.992 178.336 177.300 0.074 0.000 1.158 122 P CA 0.632 63.792 63.100 0.100 0.000 0.769 122 P CB 0.012 31.758 31.700 0.076 0.000 0.807 123 S N -2.857 112.884 115.700 0.067 0.000 2.593 123 S HA 0.170 4.640 4.470 -0.000 0.000 0.217 123 S C 1.424 176.032 174.600 0.013 0.000 0.966 123 S CA 0.130 58.353 58.200 0.040 0.000 0.914 123 S CB -0.631 62.593 63.200 0.041 0.000 0.776 123 S HN 0.012 nan 8.310 nan 0.000 0.523 124 M N 1.706 121.317 119.600 0.019 0.000 2.340 124 M HA 0.166 4.646 4.480 -0.000 0.000 0.345 124 M C 1.552 177.799 176.300 -0.087 0.000 1.008 124 M CA 0.312 55.554 55.300 -0.097 0.000 0.987 124 M CB 0.525 33.054 32.600 -0.119 0.000 1.598 124 M HN 0.468 nan 8.290 nan 0.000 0.569 125 T N -2.971 111.634 114.554 0.085 0.000 2.833 125 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 125 T C 1.771 176.604 174.700 0.221 0.000 1.054 125 T CA 1.819 64.078 62.100 0.265 0.000 1.135 125 T CB -0.473 68.556 68.868 0.268 0.000 0.869 125 T HN 0.251 nan 8.240 nan 0.000 0.466 126 S N 2.074 117.809 115.700 0.059 0.000 2.465 126 S HA -0.081 4.389 4.470 -0.000 0.000 0.241 126 S C 1.928 176.505 174.600 -0.039 0.000 1.000 126 S CA 0.628 58.842 58.200 0.023 0.000 0.964 126 S CB -0.578 62.608 63.200 -0.023 0.000 0.763 126 S HN 0.585 nan 8.310 nan 0.000 0.512 127 N N 0.617 119.191 118.700 -0.209 0.000 2.364 127 N HA -0.038 4.702 4.740 -0.000 0.000 0.183 127 N C 0.551 175.896 175.510 -0.276 0.000 1.022 127 N CA 0.940 53.770 53.050 -0.365 0.000 0.883 127 N CB -0.190 37.745 38.487 -0.920 0.000 0.965 127 N HN 0.429 nan 8.380 nan 0.000 0.438 128 F N 1.097 121.088 119.950 0.069 0.000 2.765 128 F HA 0.154 4.681 4.527 -0.001 0.000 0.302 128 F C 0.428 176.308 175.800 0.133 0.000 1.111 128 F CA -0.595 57.497 58.000 0.153 0.000 1.359 128 F CB -0.091 39.009 39.000 0.168 0.000 1.097 128 F HN -0.278 nan 8.300 nan 0.000 0.577 129 D N 1.448 121.974 120.400 0.209 0.000 2.533 129 D HA -0.026 4.614 4.640 -0.000 0.000 0.236 129 D C 0.592 176.915 176.300 0.039 0.000 1.137 129 D CA 0.537 54.597 54.000 0.100 0.000 0.867 129 D CB 0.674 41.483 40.800 0.015 0.000 1.170 129 D HN 0.086 nan 8.370 nan 0.000 0.474 130 I N 2.603 123.188 120.570 0.025 0.000 2.618 130 I HA -0.080 4.090 4.170 -0.000 0.000 0.284 130 I C 0.692 176.726 176.117 -0.138 0.000 1.146 130 I CA 0.127 61.411 61.300 -0.027 0.000 1.425 130 I CB 0.447 38.446 38.000 -0.001 0.000 1.383 130 I HN 0.125 nan 8.210 nan 0.000 0.562 131 D N 6.400 126.673 120.400 -0.212 0.000 2.455 131 D HA 0.024 4.664 4.640 -0.000 0.000 0.234 131 D C 1.183 177.303 176.300 -0.300 0.000 1.224 131 D CA 0.056 53.837 54.000 -0.366 0.000 0.999 131 D CB 0.585 41.016 40.800 -0.616 0.000 1.072 131 D HN 0.575 nan 8.370 nan 0.000 0.514 132 T N 0.605 114.952 114.554 -0.344 0.000 2.803 132 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 132 T C 0.670 175.144 174.700 -0.377 0.000 1.052 132 T CA 0.997 62.848 62.100 -0.415 0.000 1.136 132 T CB -0.142 68.357 68.868 -0.615 0.000 0.864 132 T HN 0.379 nan 8.240 nan 0.000 0.467 133 Y N 3.008 123.224 120.300 -0.140 0.000 2.817 133 Y HA 0.497 5.046 4.550 -0.001 0.000 0.339 133 Y C 0.727 176.577 175.900 -0.082 0.000 1.281 133 Y CA -1.559 56.481 58.100 -0.101 0.000 1.564 133 Y CB -0.574 37.837 38.460 -0.082 0.000 1.628 133 Y HN 0.139 nan 8.280 nan 0.000 0.489 134 S N 1.469 117.185 115.700 0.028 0.000 2.671 134 S HA 0.926 5.396 4.470 -0.000 0.000 0.277 134 S C -0.826 173.734 174.600 -0.066 0.000 1.165 134 S CA -1.383 56.853 58.200 0.059 0.000 0.822 134 S CB 2.842 66.068 63.200 0.043 0.000 1.150 134 S HN 0.518 nan 8.310 nan 0.000 0.479 135 R N -0.467 119.984 120.500 -0.082 0.000 2.725 135 R HA 0.648 4.988 4.340 -0.000 0.000 0.277 135 R C -1.789 174.453 176.300 -0.097 0.000 0.987 135 R CA -0.879 55.145 56.100 -0.127 0.000 0.901 135 R CB 0.508 30.790 30.300 -0.031 0.000 1.207 135 R HN 0.601 nan 8.270 nan 0.000 0.463 136 Y N 0.636 120.981 120.300 0.075 0.000 2.301 136 Y HA 0.287 4.837 4.550 -0.001 0.000 0.328 136 Y C 1.011 176.964 175.900 0.087 0.000 1.242 136 Y CA -0.669 57.485 58.100 0.089 0.000 1.323 136 Y CB 1.722 40.231 38.460 0.081 0.000 1.266 136 Y HN 0.471 nan 8.280 nan 0.000 0.527 137 V N -0.832 119.258 119.914 0.293 0.000 2.724 137 V HA 0.611 4.731 4.120 -0.000 0.000 0.341 137 V C 0.589 176.785 176.094 0.169 0.000 1.254 137 V CA -0.088 62.335 62.300 0.206 0.000 1.261 137 V CB 0.231 32.188 31.823 0.223 0.000 1.445 137 V HN 1.105 nan 8.190 nan 0.000 0.652 138 G N -0.248 108.636 108.800 0.141 0.000 2.211 138 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.201 138 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.201 138 G C -0.173 174.756 174.900 0.049 0.000 0.997 138 G CA 0.072 45.223 45.100 0.084 0.000 0.652 138 G HN 0.562 nan 8.290 nan 0.000 0.500 139 E N 0.907 121.135 120.200 0.046 0.000 2.293 139 E HA 0.460 4.810 4.350 -0.000 0.000 0.270 139 E C -1.122 175.449 176.600 -0.047 0.000 0.879 139 E CA -0.737 55.666 56.400 0.005 0.000 0.756 139 E CB 1.792 31.500 29.700 0.012 0.000 1.208 139 E HN 0.188 nan 8.360 nan 0.000 0.428 140 D N 0.435 120.794 120.400 -0.070 0.000 2.383 140 D HA 0.063 4.703 4.640 -0.000 0.000 0.248 140 D C -0.136 176.087 176.300 -0.129 0.000 1.170 140 D CA -0.131 53.806 54.000 -0.105 0.000 0.977 140 D CB 0.439 41.209 40.800 -0.049 0.000 1.120 140 D HN 0.316 nan 8.370 nan 0.000 0.481 141 Y N 0.990 121.060 120.300 -0.383 0.000 2.717 141 Y HA -0.044 4.506 4.550 -0.001 0.000 0.330 141 Y C 0.056 175.626 175.900 -0.549 0.000 1.217 141 Y CA 0.625 58.373 58.100 -0.585 0.000 1.506 141 Y CB 0.296 37.983 38.460 -1.287 0.000 1.268 141 Y HN -0.017 nan 8.280 nan 0.000 0.561 142 Q N 6.477 126.004 119.800 -0.456 0.000 2.363 142 Q HA 0.081 4.421 4.340 -0.000 0.000 0.265 142 Q C 0.037 175.851 176.000 -0.309 0.000 1.032 142 Q CA -0.505 55.126 55.803 -0.287 0.000 0.746 142 Q CB 0.930 29.588 28.738 -0.133 0.000 1.237 142 Q HN 0.907 nan 8.270 nan 0.000 0.475 143 Y N 0.570 120.728 120.300 -0.237 0.000 2.241 143 Y HA -0.246 4.304 4.550 0.001 0.000 0.286 143 Y C 1.042 176.592 175.900 -0.583 0.000 1.166 143 Y CA 1.519 59.290 58.100 -0.547 0.000 1.203 143 Y CB -0.018 37.976 38.460 -0.776 0.000 0.977 143 Y HN 0.576 nan 8.280 nan 0.000 0.529 144 Y N -1.161 119.161 120.300 0.036 0.000 2.485 144 Y HA 0.254 4.804 4.550 0.000 0.000 0.260 144 Y C 1.256 177.173 175.900 0.027 0.000 1.173 144 Y CA -0.965 57.145 58.100 0.017 0.000 1.252 144 Y CB -0.477 38.001 38.460 0.030 0.000 1.123 144 Y HN -0.197 nan 8.280 nan 0.000 0.524 145 S N 0.545 116.324 115.700 0.131 0.000 2.561 145 S HA -0.105 4.365 4.470 -0.000 0.000 0.294 145 S C 1.566 176.258 174.600 0.153 0.000 1.294 145 S CA -0.276 57.983 58.200 0.097 0.000 1.055 145 S CB 0.218 63.433 63.200 0.025 0.000 0.819 145 S HN 0.369 nan 8.310 nan 0.000 0.503 146 I N 4.428 125.065 120.570 0.111 0.000 2.700 146 I HA -0.051 4.119 4.170 -0.000 0.000 0.261 146 I C 1.593 177.871 176.117 0.270 0.000 1.219 146 I CA 1.413 62.801 61.300 0.146 0.000 1.463 146 I CB -0.227 37.819 38.000 0.077 0.000 1.092 146 I HN 0.651 nan 8.210 nan 0.000 0.452 147 M N -0.975 118.748 119.600 0.205 0.000 2.495 147 M HA 0.110 4.590 4.480 -0.000 0.000 0.237 147 M C 0.639 177.151 176.300 0.355 0.000 1.131 147 M CA 0.335 55.785 55.300 0.250 0.000 1.032 147 M CB -1.380 31.232 32.600 0.021 0.000 1.513 147 M HN 0.093 nan 8.290 nan 0.000 0.488 148 H N -0.041 119.180 119.070 0.251 0.000 2.481 148 H HA 0.292 4.848 4.556 -0.000 0.000 0.339 148 H C -1.001 174.536 175.328 0.348 0.000 1.131 148 H CA -0.117 56.103 56.048 0.287 0.000 1.301 148 H CB 0.993 30.854 29.762 0.166 0.000 1.476 148 H HN -0.053 nan 8.280 nan 0.000 0.529 149 Y N 0.537 120.915 120.300 0.131 0.000 2.480 149 Y HA 0.378 4.929 4.550 0.001 0.000 0.323 149 Y C 1.194 177.143 175.900 0.082 0.000 1.267 149 Y CA -0.692 57.382 58.100 -0.043 0.000 1.336 149 Y CB 0.650 38.892 38.460 -0.364 0.000 1.361 149 Y HN 0.703 nan 8.280 nan 0.000 0.518 150 G N -0.029 108.815 108.800 0.073 0.000 2.522 150 G HA2 0.317 4.277 3.960 -0.000 0.000 0.304 150 G HA3 0.317 4.277 3.960 -0.000 0.000 0.304 150 G C 0.412 175.248 174.900 -0.106 0.000 1.210 150 G CA -0.696 44.392 45.100 -0.020 0.000 0.960 150 G HN 0.668 nan 8.290 nan 0.000 0.497 151 K N -1.380 118.854 120.400 -0.278 0.000 2.211 151 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 151 K C 0.824 177.092 176.600 -0.553 0.000 1.047 151 K CA 1.548 57.567 56.287 -0.448 0.000 0.935 151 K CB -0.181 31.911 32.500 -0.681 0.000 0.728 151 K HN 0.457 nan 8.250 nan 0.000 0.452 152 Y N 1.817 121.914 120.300 -0.339 0.000 2.458 152 Y HA 0.268 4.818 4.550 -0.000 0.000 0.256 152 Y C 0.162 175.880 175.900 -0.303 0.000 1.159 152 Y CA -0.886 56.895 58.100 -0.531 0.000 1.261 152 Y CB 0.304 37.926 38.460 -1.397 0.000 1.119 152 Y HN -0.105 nan 8.280 nan 0.000 0.524 153 S N 1.636 117.293 115.700 -0.072 0.000 2.575 153 S HA -0.044 4.426 4.470 -0.000 0.000 0.295 153 S C 0.028 174.571 174.600 -0.094 0.000 1.267 153 S CA 0.151 58.200 58.200 -0.251 0.000 1.074 153 S CB -0.602 62.370 63.200 -0.381 0.000 0.829 153 S HN 0.470 nan 8.310 nan 0.000 0.497 154 F N -0.032 120.055 119.950 0.230 0.000 2.953 154 F HA -0.223 4.304 4.527 -0.000 0.000 0.292 154 F C 1.083 177.025 175.800 0.237 0.000 0.747 154 F CA 0.542 58.676 58.000 0.224 0.000 1.222 154 F CB -2.497 36.625 39.000 0.204 0.000 1.457 154 F HN 0.545 nan 8.300 nan 0.000 0.383 155 S N 1.222 117.098 115.700 0.294 0.000 2.560 155 S HA 0.373 4.843 4.470 -0.000 0.000 0.284 155 S C 1.687 176.420 174.600 0.221 0.000 1.327 155 S CA -0.127 58.206 58.200 0.221 0.000 1.055 155 S CB 0.499 63.774 63.200 0.125 0.000 0.868 155 S HN 0.374 nan 8.310 nan 0.000 0.506 156 I N 1.533 122.205 120.570 0.170 0.000 2.916 156 I HA 0.074 4.244 4.170 -0.000 0.000 0.267 156 I C 0.976 177.162 176.117 0.115 0.000 1.263 156 I CA 0.869 62.251 61.300 0.137 0.000 1.471 156 I CB -0.215 37.848 38.000 0.106 0.000 1.089 156 I HN 0.588 nan 8.210 nan 0.000 0.468 157 Q N 0.768 120.630 119.800 0.104 0.000 3.605 157 Q HA 0.171 4.511 4.340 -0.000 0.000 0.222 157 Q C -1.406 174.614 176.000 0.033 0.000 0.915 157 Q CA -0.603 55.243 55.803 0.071 0.000 0.731 157 Q CB 0.463 29.222 28.738 0.036 0.000 1.423 157 Q HN 0.437 nan 8.270 nan 0.000 0.446 158 W N 2.486 123.729 121.300 -0.094 0.000 2.385 158 W HA 0.213 4.873 4.660 -0.001 0.000 0.336 158 W C 1.394 177.643 176.519 -0.450 0.000 1.351 158 W CA 2.570 59.789 57.345 -0.210 0.000 1.295 158 W CB 0.505 29.893 29.460 -0.120 0.000 1.239 158 W HN 0.865 nan 8.180 nan 0.000 0.565 159 G N 1.919 109.938 108.800 -1.303 0.000 2.217 159 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.246 159 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.246 159 G C 0.268 174.717 174.900 -0.752 0.000 0.990 159 G CA 0.197 44.560 45.100 -1.228 0.000 0.627 159 G HN 0.646 nan 8.290 nan 0.000 0.522 160 V N 0.184 119.834 119.914 -0.441 0.000 2.948 160 V HA 0.442 4.562 4.120 -0.000 0.000 0.234 160 V C 1.104 177.201 176.094 0.006 0.000 1.205 160 V CA 0.836 63.058 62.300 -0.130 0.000 1.234 160 V CB 0.265 32.046 31.823 -0.070 0.000 1.020 160 V HN 0.230 nan 8.190 nan 0.000 0.491 161 L N 1.774 123.006 121.223 0.014 0.000 2.265 161 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 161 L C -0.262 176.697 176.870 0.148 0.000 1.033 161 L CA -0.100 54.783 54.840 0.072 0.000 0.814 161 L CB 1.358 43.443 42.059 0.043 0.000 1.203 161 L HN 0.289 nan 8.230 nan 0.000 0.423 162 E N 0.950 121.205 120.200 0.091 0.000 2.331 162 E HA 0.135 4.484 4.350 -0.000 0.000 0.272 162 E C 0.497 177.061 176.600 -0.059 0.000 1.036 162 E CA -0.089 56.286 56.400 -0.041 0.000 0.864 162 E CB 1.527 31.132 29.700 -0.158 0.000 1.035 162 E HN 0.667 nan 8.360 nan 0.000 0.408 163 T N -0.456 114.051 114.554 -0.079 0.000 3.034 163 T HA 0.203 4.553 4.350 -0.000 0.000 0.248 163 T C 0.787 175.365 174.700 -0.203 0.000 1.040 163 T CA 0.002 62.031 62.100 -0.117 0.000 1.107 163 T CB 0.174 69.057 68.868 0.025 0.000 0.932 163 T HN 0.269 nan 8.240 nan 0.000 0.474 164 I N 2.707 123.206 120.570 -0.119 0.000 2.355 164 I HA 0.500 4.669 4.170 -0.000 0.000 0.288 164 I C -1.157 174.918 176.117 -0.070 0.000 0.999 164 I CA -1.225 60.036 61.300 -0.064 0.000 1.163 164 I CB 2.079 40.127 38.000 0.080 0.000 1.316 164 I HN -0.079 nan 8.210 nan 0.000 0.454 165 V N 8.214 128.093 119.914 -0.059 0.000 2.357 165 V HA 0.337 4.457 4.120 -0.000 0.000 0.284 165 V C -2.055 174.026 176.094 -0.021 0.000 1.018 165 V CA -1.829 60.431 62.300 -0.066 0.000 0.841 165 V CB 1.435 33.213 31.823 -0.075 0.000 0.991 165 V HN 0.572 nan 8.190 nan 0.000 0.437 166 P HA 0.169 nan 4.420 nan 0.000 0.268 166 P C 0.647 177.918 177.300 -0.049 0.000 1.204 166 P CA -0.005 63.052 63.100 -0.072 0.000 0.768 166 P CB 1.375 32.828 31.700 -0.413 0.000 0.842 167 L N 0.838 122.083 121.223 0.036 0.000 2.313 167 L HA -0.012 4.328 4.340 -0.000 0.000 0.214 167 L C 1.530 178.390 176.870 -0.018 0.000 1.119 167 L CA 0.845 55.684 54.840 -0.001 0.000 0.809 167 L CB -0.427 41.627 42.059 -0.007 0.000 0.933 167 L HN 0.415 nan 8.230 nan 0.000 0.449 168 Q N 0.630 120.424 119.800 -0.011 0.000 2.259 168 Q HA 0.118 4.458 4.340 -0.000 0.000 0.246 168 Q C -0.163 175.784 176.000 -0.089 0.000 0.920 168 Q CA -0.598 55.194 55.803 -0.018 0.000 0.895 168 Q CB 1.111 29.902 28.738 0.090 0.000 1.220 168 Q HN 0.052 nan 8.270 nan 0.000 0.439 169 N N 0.281 118.952 118.700 -0.047 0.000 2.359 169 N HA 0.028 4.768 4.740 -0.000 0.000 0.261 169 N C 0.583 176.057 175.510 -0.059 0.000 1.267 169 N CA 1.609 54.632 53.050 -0.046 0.000 0.864 169 N CB 0.148 38.623 38.487 -0.020 0.000 1.063 169 N HN 0.792 nan 8.380 nan 0.000 0.474 170 G N 2.771 111.531 108.800 -0.067 0.000 2.157 170 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.248 170 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.248 170 G C -0.154 174.712 174.900 -0.057 0.000 0.979 170 G CA 0.050 45.123 45.100 -0.044 0.000 0.650 170 G HN 0.545 nan 8.290 nan 0.000 0.529 171 I N 1.190 121.662 120.570 -0.163 0.000 2.365 171 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 171 I C -0.158 175.881 176.117 -0.131 0.000 1.004 171 I CA -1.026 60.133 61.300 -0.234 0.000 1.311 171 I CB 1.291 38.862 38.000 -0.715 0.000 1.401 171 I HN 0.149 nan 8.210 nan 0.000 0.491 172 D N 6.475 126.897 120.400 0.037 0.000 2.453 172 D HA 0.392 5.032 4.640 -0.000 0.000 0.238 172 D C -0.671 175.680 176.300 0.085 0.000 1.088 172 D CA -0.387 53.620 54.000 0.010 0.000 0.854 172 D CB 0.847 41.651 40.800 0.007 0.000 1.076 172 D HN 0.322 nan 8.370 nan 0.000 0.533 173 L N 4.064 125.266 121.223 -0.035 0.000 2.369 173 L HA 0.312 4.652 4.340 -0.000 0.000 0.279 173 L C 0.732 177.592 176.870 -0.016 0.000 1.108 173 L CA -0.171 54.661 54.840 -0.013 0.000 0.852 173 L CB 0.482 42.504 42.059 -0.061 0.000 1.169 173 L HN 0.473 nan 8.230 nan 0.000 0.452 174 T N -1.483 113.092 114.554 0.034 0.000 2.950 174 T HA 0.433 4.783 4.350 -0.000 0.000 0.288 174 T C -0.313 174.345 174.700 -0.071 0.000 1.035 174 T CA -1.100 60.975 62.100 -0.042 0.000 1.028 174 T CB 2.196 71.023 68.868 -0.068 0.000 1.109 174 T HN 0.250 nan 8.240 nan 0.000 0.514 175 D N 1.259 121.513 120.400 -0.244 0.000 2.354 175 D HA 0.282 4.922 4.640 -0.000 0.000 0.247 175 D C -1.466 174.553 176.300 -0.469 0.000 1.138 175 D CA -1.927 51.851 54.000 -0.371 0.000 0.958 175 D CB 1.321 41.752 40.800 -0.616 0.000 1.144 175 D HN 0.247 nan 8.370 nan 0.000 0.458 176 P HA -0.145 nan 4.420 nan 0.000 0.218 176 P C 1.163 178.340 177.300 -0.205 0.000 1.148 176 P CA 1.277 64.280 63.100 -0.160 0.000 0.822 176 P CB -0.094 31.543 31.700 -0.105 0.000 0.784 177 Y N -1.632 118.637 120.300 -0.051 0.000 2.403 177 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 177 Y C 1.461 177.271 175.900 -0.149 0.000 1.143 177 Y CA 0.696 58.725 58.100 -0.118 0.000 1.257 177 Y CB -1.908 36.308 38.460 -0.407 0.000 0.984 177 Y HN -0.057 nan 8.280 nan 0.000 0.550 178 D N 0.294 120.441 120.400 -0.422 0.000 2.347 178 D HA -0.027 4.613 4.640 -0.000 0.000 0.215 178 D C 0.197 176.430 176.300 -0.111 0.000 0.976 178 D CA 0.603 54.493 54.000 -0.183 0.000 0.884 178 D CB 0.102 40.772 40.800 -0.216 0.000 0.915 178 D HN 0.283 nan 8.370 nan 0.000 0.526 179 K N 0.528 120.871 120.400 -0.094 0.000 2.205 179 K HA 0.395 4.715 4.320 -0.000 0.000 0.279 179 K C 0.673 177.255 176.600 -0.030 0.000 1.027 179 K CA -0.302 55.956 56.287 -0.049 0.000 0.932 179 K CB 1.753 34.249 32.500 -0.007 0.000 1.032 179 K HN -0.195 nan 8.250 nan 0.000 0.466 180 A N 3.250 126.016 122.820 -0.091 0.000 1.970 180 A HA -0.041 4.278 4.320 -0.000 0.000 0.216 180 A C 0.304 177.673 177.584 -0.358 0.000 1.170 180 A CA 1.196 53.078 52.037 -0.257 0.000 0.645 180 A CB -0.095 18.691 19.000 -0.356 0.000 0.816 180 A HN 0.691 nan 8.150 nan 0.000 0.447 181 H N -1.928 117.214 119.070 0.119 0.000 3.037 181 H HA 0.384 4.939 4.556 -0.000 0.000 0.355 181 H C -0.434 174.938 175.328 0.073 0.000 1.263 181 H CA -0.614 55.511 56.048 0.129 0.000 1.129 181 H CB 0.961 30.768 29.762 0.075 0.000 1.861 181 H HN 0.437 nan 8.280 nan 0.000 0.546 182 M N 1.096 120.807 119.600 0.185 0.000 2.228 182 M HA 0.403 4.882 4.480 -0.000 0.000 0.326 182 M C -0.622 175.727 176.300 0.081 0.000 1.122 182 M CA -0.318 55.037 55.300 0.092 0.000 1.161 182 M CB 0.689 33.309 32.600 0.032 0.000 1.437 182 M HN 0.258 nan 8.290 nan 0.000 0.465 183 L N 1.699 122.952 121.223 0.049 0.000 2.453 183 L HA 0.084 4.424 4.340 -0.000 0.000 0.261 183 L C 1.411 178.288 176.870 0.010 0.000 1.179 183 L CA -0.390 54.474 54.840 0.040 0.000 0.813 183 L CB 0.571 42.655 42.059 0.042 0.000 1.110 183 L HN 0.865 nan 8.230 nan 0.000 0.466 184 Q N 0.909 120.715 119.800 0.010 0.000 2.135 184 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 184 Q C 1.888 177.882 176.000 -0.011 0.000 0.981 184 Q CA 2.529 58.331 55.803 -0.002 0.000 0.856 184 Q CB -0.302 28.437 28.738 0.003 0.000 0.902 184 Q HN 0.879 nan 8.270 nan 0.000 0.425 185 T N -2.018 112.531 114.554 -0.009 0.000 2.881 185 T HA -0.129 4.220 4.350 -0.000 0.000 0.270 185 T C 1.187 175.853 174.700 -0.055 0.000 1.068 185 T CA 1.308 63.396 62.100 -0.020 0.000 1.131 185 T CB -0.269 68.590 68.868 -0.015 0.000 0.871 185 T HN 0.221 nan 8.240 nan 0.000 0.479 186 D N 1.885 122.240 120.400 -0.075 0.000 2.103 186 D HA 0.106 4.746 4.640 -0.000 0.000 0.199 186 D C 2.559 178.754 176.300 -0.175 0.000 0.978 186 D CA 1.365 55.271 54.000 -0.156 0.000 0.829 186 D CB -0.612 40.111 40.800 -0.130 0.000 0.981 186 D HN 0.542 nan 8.370 nan 0.000 0.464 187 A N 1.600 124.364 122.820 -0.094 0.000 1.908 187 A HA -0.219 4.100 4.320 -0.000 0.000 0.218 187 A C 1.973 179.532 177.584 -0.041 0.000 1.181 187 A CA 1.499 53.497 52.037 -0.066 0.000 0.627 187 A CB -0.559 18.422 19.000 -0.032 0.000 0.818 187 A HN 0.115 nan 8.150 nan 0.000 0.445 188 N N 0.061 118.746 118.700 -0.025 0.000 2.104 188 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 188 N C 1.854 177.382 175.510 0.031 0.000 1.024 188 N CA 1.733 54.788 53.050 0.008 0.000 0.853 188 N CB -0.533 37.961 38.487 0.012 0.000 1.008 188 N HN 0.694 nan 8.380 nan 0.000 0.424 189 Q N 0.138 119.934 119.800 -0.007 0.000 2.124 189 Q HA 0.013 4.353 4.340 -0.000 0.000 0.202 189 Q C 2.113 178.219 176.000 0.176 0.000 0.977 189 Q CA 0.790 56.635 55.803 0.070 0.000 0.850 189 Q CB -0.028 28.685 28.738 -0.041 0.000 0.901 189 Q HN 0.429 nan 8.270 nan 0.000 0.429 190 I N 0.973 121.552 120.570 0.014 0.000 2.163 190 I HA -0.268 3.901 4.170 -0.000 0.000 0.240 190 I C 1.842 178.128 176.117 0.281 0.000 1.081 190 I CA 0.795 62.215 61.300 0.200 0.000 1.353 190 I CB -0.359 37.642 38.000 0.000 0.000 1.054 190 I HN 0.222 nan 8.210 nan 0.000 0.407 191 N N 1.306 120.094 118.700 0.146 0.000 2.084 191 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 191 N C 1.545 177.154 175.510 0.165 0.000 1.030 191 N CA 1.329 54.464 53.050 0.141 0.000 0.849 191 N CB -0.680 37.852 38.487 0.075 0.000 1.012 191 N HN 0.367 nan 8.380 nan 0.000 0.423 192 N N 1.332 120.121 118.700 0.148 0.000 2.069 192 N HA -0.135 4.605 4.740 -0.000 0.000 0.191 192 N C 1.838 177.434 175.510 0.144 0.000 1.031 192 N CA 0.477 53.607 53.050 0.133 0.000 0.852 192 N CB -0.810 37.750 38.487 0.122 0.000 1.018 192 N HN 0.148 nan 8.380 nan 0.000 0.423 193 L N 0.070 121.417 121.223 0.207 0.000 2.013 193 L HA -0.153 4.186 4.340 -0.000 0.000 0.212 193 L C 1.167 178.032 176.870 -0.008 0.000 1.073 193 L CA 1.662 56.570 54.840 0.114 0.000 0.753 193 L CB -0.709 41.481 42.059 0.218 0.000 0.890 193 L HN 0.204 nan 8.230 nan 0.000 0.432 194 Y N -1.005 119.351 120.300 0.094 0.000 2.495 194 Y HA 0.037 4.589 4.550 0.002 0.000 0.293 194 Y C 2.185 178.112 175.900 0.046 0.000 1.186 194 Y CA 0.439 58.579 58.100 0.067 0.000 1.266 194 Y CB -0.504 37.999 38.460 0.071 0.000 1.101 194 Y HN 0.095 nan 8.280 nan 0.000 0.517 195 T N -0.179 114.450 114.554 0.124 0.000 2.699 195 T HA -0.233 4.116 4.350 -0.000 0.000 0.268 195 T C 1.655 176.392 174.700 0.061 0.000 1.036 195 T CA 2.122 64.273 62.100 0.086 0.000 1.147 195 T CB -0.174 68.731 68.868 0.061 0.000 0.862 195 T HN 0.563 nan 8.240 nan 0.000 0.446 196 N N -0.195 118.522 118.700 0.030 0.000 2.290 196 N HA -0.018 4.722 4.740 -0.000 0.000 0.179 196 N C 1.934 177.463 175.510 0.032 0.000 1.016 196 N CA 0.383 53.442 53.050 0.015 0.000 0.871 196 N CB 0.139 38.618 38.487 -0.014 0.000 0.987 196 N HN 0.200 nan 8.380 nan 0.000 0.431 197 E N 0.609 120.839 120.200 0.050 0.000 2.077 197 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 197 E C 1.413 178.094 176.600 0.134 0.000 0.989 197 E CA 0.819 57.285 56.400 0.110 0.000 0.800 197 E CB -0.282 29.553 29.700 0.226 0.000 0.746 197 E HN 0.385 nan 8.360 nan 0.000 0.452 198 c N 0.816 119.507 118.600 0.152 0.000 2.697 198 c HA 0.151 4.721 4.570 -0.000 0.000 0.267 198 c C 0.723 174.853 174.090 0.066 0.000 1.278 198 c CA -0.070 56.323 56.329 0.106 0.000 1.708 198 c CB -1.054 41.519 42.510 0.105 0.000 1.860 198 c HN 0.244 nan 8.230 nan 0.000 0.589 199 S N 0.446 116.181 115.700 0.057 0.000 3.628 199 S HA -0.174 4.295 4.470 -0.000 0.000 0.373 199 S C -0.380 174.241 174.600 0.036 0.000 0.968 199 S CA 0.309 58.531 58.200 0.038 0.000 1.215 199 S CB -1.307 61.911 63.200 0.030 0.000 0.912 199 S HN 0.541 nan 8.310 nan 0.000 0.495 200 L N 0.000 121.249 121.223 0.044 0.000 2.949 200 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 200 L CA 0.000 54.865 54.840 0.041 0.000 0.813 200 L CB 0.000 42.090 42.059 0.051 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502