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 1iae_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 0.000 177.702 177.584 0.196 0.000 1.274 1 A CA 0.000 52.201 52.037 0.274 0.000 0.836 1 A CB 0.000 19.053 19.000 0.088 0.000 0.831 2 A N -0.351 122.453 122.820 -0.026 0.000 2.350 2 A HA 0.777 5.095 4.320 -0.004 0.000 0.318 2 A C -0.150 177.286 177.584 -0.247 0.000 1.132 2 A CA -0.344 51.423 52.037 -0.449 0.000 0.811 2 A CB 0.611 19.242 19.000 -0.615 0.000 1.313 2 A HN 1.816 nan 8.150 nan 0.000 0.454 3 I N 0.931 121.232 120.570 -0.449 0.000 2.648 3 I HA 0.121 4.289 4.170 -0.004 0.000 0.284 3 I C -0.364 175.724 176.117 -0.048 0.000 1.153 3 I CA -0.150 61.020 61.300 -0.217 0.000 1.426 3 I CB 0.267 38.077 38.000 -0.316 0.000 1.381 3 I HN 0.516 nan 8.210 nan 0.000 0.571 4 L N 7.771 129.027 121.223 0.054 0.000 2.367 4 L HA 0.438 4.776 4.340 -0.004 0.000 0.275 4 L C 0.473 177.410 176.870 0.113 0.000 1.129 4 L CA 0.068 54.935 54.840 0.045 0.000 0.839 4 L CB 0.621 42.703 42.059 0.039 0.000 1.133 4 L HN 0.938 nan 8.230 nan 0.000 0.453 5 G N 2.861 111.709 108.800 0.080 0.000 3.448 5 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.685 5 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.685 5 G C -0.117 174.777 174.900 -0.009 0.000 1.151 5 G CA -0.799 44.363 45.100 0.102 0.000 1.023 5 G HN 0.690 nan 8.290 nan 0.000 0.499 6 D N 1.262 121.590 120.400 -0.119 0.000 2.350 6 D HA 0.005 4.643 4.640 -0.004 0.000 0.216 6 D C 2.100 178.237 176.300 -0.272 0.000 0.968 6 D CA 1.100 54.991 54.000 -0.182 0.000 0.894 6 D CB 0.267 40.975 40.800 -0.154 0.000 0.909 6 D HN 0.753 nan 8.370 nan 0.000 0.520 7 E N -0.589 119.367 120.200 -0.405 0.000 2.338 7 E HA -0.140 4.207 4.350 -0.004 0.000 0.197 7 E C 0.734 176.857 176.600 -0.795 0.000 1.007 7 E CA 0.659 56.697 56.400 -0.605 0.000 0.849 7 E CB -0.211 29.042 29.700 -0.746 0.000 0.774 7 E HN 0.442 nan 8.360 nan 0.000 0.506 8 Y N -0.053 120.135 120.300 -0.188 0.000 2.458 8 Y HA 0.256 4.803 4.550 -0.005 0.000 0.256 8 Y C 0.392 176.141 175.900 -0.251 0.000 1.159 8 Y CA -0.348 57.620 58.100 -0.221 0.000 1.261 8 Y CB 0.129 38.490 38.460 -0.165 0.000 1.119 8 Y HN -0.082 nan 8.280 nan 0.000 0.524 9 L N -0.753 120.353 121.223 -0.194 0.000 2.375 9 L HA 0.165 4.502 4.340 -0.004 0.000 0.271 9 L C -0.555 176.262 176.870 -0.088 0.000 1.107 9 L CA -0.629 54.138 54.840 -0.123 0.000 0.806 9 L CB 0.648 42.495 42.059 -0.354 0.000 1.146 9 L HN 0.182 nan 8.230 nan 0.000 0.447 10 W N 1.769 123.214 121.300 0.242 0.000 2.485 10 W HA 0.150 4.808 4.660 -0.002 0.000 0.315 10 W C 0.956 177.582 176.519 0.178 0.000 1.304 10 W CA 0.127 57.580 57.345 0.181 0.000 1.345 10 W CB 0.608 30.153 29.460 0.141 0.000 1.368 10 W HN 0.411 nan 8.180 nan 0.000 0.497 11 S N 2.778 118.605 115.700 0.213 0.000 2.575 11 S HA 0.288 4.756 4.470 -0.004 0.000 0.295 11 S C 1.379 176.081 174.600 0.170 0.000 1.267 11 S CA 1.425 59.708 58.200 0.139 0.000 1.074 11 S CB -0.041 63.197 63.200 0.063 0.000 0.829 11 S HN 1.199 nan 8.310 nan 0.000 0.497 12 G N 3.392 112.282 108.800 0.149 0.000 2.179 12 G HA2 -0.166 3.791 3.960 -0.004 0.000 0.260 12 G HA3 -0.166 3.791 3.960 -0.004 0.000 0.260 12 G C 1.239 176.217 174.900 0.130 0.000 0.977 12 G CA 0.583 45.754 45.100 0.117 0.000 0.641 12 G HN 2.218 nan 8.290 nan 0.000 0.533 13 G N -2.157 106.774 108.800 0.219 0.000 2.162 13 G HA2 -0.022 3.936 3.960 -0.004 0.000 0.260 13 G HA3 -0.022 3.936 3.960 -0.004 0.000 0.260 13 G C 0.397 175.237 174.900 -0.100 0.000 0.976 13 G CA 0.755 45.880 45.100 0.042 0.000 0.655 13 G HN 1.682 nan 8.290 nan 0.000 0.533 14 V N 1.483 121.402 119.914 0.010 0.000 2.432 14 V HA 0.556 4.674 4.120 -0.004 0.000 0.275 14 V C 0.662 176.710 176.094 -0.078 0.000 1.043 14 V CA -0.297 61.965 62.300 -0.063 0.000 0.925 14 V CB 1.508 33.339 31.823 0.013 0.000 0.985 14 V HN 0.296 nan 8.190 nan 0.000 0.466 15 I N 7.674 128.036 120.570 -0.347 0.000 2.405 15 I HA 0.346 4.514 4.170 -0.004 0.000 0.280 15 I C -2.500 173.528 176.117 -0.149 0.000 1.027 15 I CA -2.001 58.981 61.300 -0.529 0.000 1.161 15 I CB 1.925 39.326 38.000 -0.999 0.000 1.300 15 I HN 0.430 nan 8.210 nan 0.000 0.463 16 P HA 0.147 nan 4.420 nan 0.000 0.276 16 P C -1.402 175.977 177.300 0.131 0.000 1.230 16 P CA 0.119 63.245 63.100 0.044 0.000 0.776 16 P CB 0.300 32.050 31.700 0.082 0.000 0.888 17 Y N -0.695 119.605 120.300 -0.000 0.000 2.553 17 Y HA 0.817 5.365 4.550 -0.004 0.000 0.347 17 Y C -0.508 175.328 175.900 -0.107 0.000 1.019 17 Y CA -1.156 56.927 58.100 -0.027 0.000 1.032 17 Y CB 1.023 39.388 38.460 -0.159 0.000 1.284 17 Y HN 0.413 nan 8.280 nan 0.000 0.466 18 T N -0.605 113.988 114.554 0.064 0.000 2.924 18 T HA 0.685 5.033 4.350 -0.004 0.000 0.291 18 T C -1.336 173.371 174.700 0.012 0.000 1.045 18 T CA -0.672 61.414 62.100 -0.024 0.000 1.015 18 T CB 1.430 70.350 68.868 0.087 0.000 1.103 18 T HN 0.436 nan 8.240 nan 0.000 0.496 19 F N 1.055 121.130 119.950 0.208 0.000 2.404 19 F HA 0.639 5.164 4.527 -0.003 0.000 0.354 19 F C 0.591 176.471 175.800 0.133 0.000 1.122 19 F CA -1.246 56.854 58.000 0.167 0.000 1.080 19 F CB 1.355 40.434 39.000 0.132 0.000 1.131 19 F HN 0.895 nan 8.300 nan 0.000 0.471 20 A N 2.741 125.767 122.820 0.343 0.000 2.582 20 A HA 0.558 4.876 4.320 -0.004 0.000 0.336 20 A C 0.818 178.527 177.584 0.209 0.000 1.445 20 A CA -0.034 52.142 52.037 0.232 0.000 0.997 20 A CB -0.559 18.555 19.000 0.189 0.000 1.148 20 A HN 1.410 nan 8.150 nan 0.000 0.514 21 G N 1.284 110.175 108.800 0.152 0.000 2.256 21 G HA2 -0.106 3.852 3.960 -0.004 0.000 0.272 21 G HA3 -0.106 3.852 3.960 -0.004 0.000 0.272 21 G C -0.106 174.833 174.900 0.065 0.000 1.076 21 G CA 0.186 45.346 45.100 0.099 0.000 0.882 21 G HN 1.260 nan 8.290 nan 0.000 0.497 22 V N 1.103 121.033 119.914 0.028 0.000 2.435 22 V HA 0.681 4.799 4.120 -0.004 0.000 0.290 22 V C 1.167 177.175 176.094 -0.144 0.000 1.030 22 V CA -0.186 62.065 62.300 -0.082 0.000 0.881 22 V CB 1.610 33.316 31.823 -0.196 0.000 0.983 22 V HN 1.042 nan 8.190 nan 0.000 0.445 23 S N 3.757 119.378 115.700 -0.132 0.000 2.576 23 S HA 0.185 4.653 4.470 -0.004 0.000 0.272 23 S C 1.519 176.012 174.600 -0.177 0.000 1.352 23 S CA 0.182 58.307 58.200 -0.125 0.000 1.021 23 S CB 1.080 64.217 63.200 -0.104 0.000 0.887 23 S HN 1.059 nan 8.310 nan 0.000 0.542 24 G N 0.823 109.541 108.800 -0.136 0.000 2.422 24 G HA2 0.012 3.970 3.960 -0.004 0.000 0.218 24 G HA3 0.012 3.970 3.960 -0.004 0.000 0.218 24 G C 1.540 176.353 174.900 -0.145 0.000 1.146 24 G CA 0.672 45.688 45.100 -0.141 0.000 0.769 24 G HN 1.129 nan 8.290 nan 0.000 0.547 25 A N 0.823 123.568 122.820 -0.125 0.000 1.969 25 A HA -0.003 4.315 4.320 -0.004 0.000 0.218 25 A C 2.077 179.571 177.584 -0.150 0.000 1.169 25 A CA 2.018 53.984 52.037 -0.119 0.000 0.635 25 A CB -0.261 18.678 19.000 -0.101 0.000 0.810 25 A HN 0.266 nan 8.150 nan 0.000 0.445 26 D N -0.437 119.855 120.400 -0.181 0.000 2.123 26 D HA -0.102 4.536 4.640 -0.004 0.000 0.200 26 D C 2.192 178.332 176.300 -0.266 0.000 0.976 26 D CA 1.152 55.027 54.000 -0.208 0.000 0.831 26 D CB -0.418 40.259 40.800 -0.204 0.000 0.974 26 D HN 0.565 nan 8.370 nan 0.000 0.469 27 Q N 0.310 119.874 119.800 -0.394 0.000 2.135 27 Q HA -0.102 4.235 4.340 -0.004 0.000 0.204 27 Q C 2.204 178.057 176.000 -0.244 0.000 0.981 27 Q CA 1.250 56.710 55.803 -0.571 0.000 0.856 27 Q CB -0.042 28.260 28.738 -0.727 0.000 0.902 27 Q HN 0.133 nan 8.270 nan 0.000 0.425 28 S N 0.618 116.219 115.700 -0.164 0.000 2.368 28 S HA -0.134 4.334 4.470 -0.004 0.000 0.224 28 S C 2.032 176.591 174.600 -0.068 0.000 1.029 28 S CA 0.979 59.127 58.200 -0.086 0.000 0.988 28 S CB -0.197 62.959 63.200 -0.073 0.000 0.838 28 S HN 0.496 nan 8.310 nan 0.000 0.462 29 A N 1.245 124.011 122.820 -0.090 0.000 1.930 29 A HA 0.036 4.354 4.320 -0.004 0.000 0.217 29 A C 2.046 179.601 177.584 -0.049 0.000 1.175 29 A CA 1.018 53.018 52.037 -0.061 0.000 0.627 29 A CB -0.587 18.355 19.000 -0.097 0.000 0.815 29 A HN 0.481 nan 8.150 nan 0.000 0.443 30 I N -0.519 120.001 120.570 -0.083 0.000 2.353 30 I HA -0.182 3.986 4.170 -0.004 0.000 0.248 30 I C 2.176 178.226 176.117 -0.113 0.000 1.119 30 I CA 0.755 62.004 61.300 -0.084 0.000 1.417 30 I CB -0.191 37.800 38.000 -0.015 0.000 1.078 30 I HN 0.257 nan 8.210 nan 0.000 0.421 31 L N -0.288 120.901 121.223 -0.056 0.000 2.141 31 L HA -0.157 4.181 4.340 -0.004 0.000 0.209 31 L C 2.592 179.432 176.870 -0.050 0.000 1.094 31 L CA 0.955 55.754 54.840 -0.068 0.000 0.763 31 L CB -0.445 41.623 42.059 0.016 0.000 0.908 31 L HN 0.148 nan 8.230 nan 0.000 0.437 32 S N -0.039 115.659 115.700 -0.004 0.000 2.383 32 S HA -0.104 4.364 4.470 -0.004 0.000 0.227 32 S C 2.074 176.749 174.600 0.126 0.000 1.026 32 S CA 1.143 59.383 58.200 0.067 0.000 0.981 32 S CB -0.510 62.743 63.200 0.088 0.000 0.818 32 S HN 0.601 nan 8.310 nan 0.000 0.472 33 G N 1.655 110.469 108.800 0.024 0.000 2.446 33 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.217 33 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.217 33 G C 1.382 176.177 174.900 -0.176 0.000 1.168 33 G CA 0.908 45.904 45.100 -0.172 0.000 0.771 33 G HN 0.412 nan 8.290 nan 0.000 0.551 34 M N -0.020 119.419 119.600 -0.268 0.000 2.149 34 M HA -0.119 4.359 4.480 -0.004 0.000 0.261 34 M C 2.644 178.921 176.300 -0.038 0.000 1.064 34 M CA 1.673 56.767 55.300 -0.345 0.000 1.102 34 M CB -0.282 31.955 32.600 -0.605 0.000 1.369 34 M HN 0.369 nan 8.290 nan 0.000 0.408 35 Q N 0.667 120.465 119.800 -0.002 0.000 2.084 35 Q HA -0.253 4.085 4.340 -0.004 0.000 0.202 35 Q C 1.866 177.914 176.000 0.079 0.000 0.978 35 Q CA 1.869 57.706 55.803 0.057 0.000 0.844 35 Q CB -0.053 28.719 28.738 0.058 0.000 0.898 35 Q HN 0.567 nan 8.270 nan 0.000 0.426 36 E N 0.166 120.430 120.200 0.107 0.000 2.058 36 E HA -0.219 4.129 4.350 -0.004 0.000 0.194 36 E C 2.067 178.712 176.600 0.075 0.000 0.997 36 E CA 1.298 57.771 56.400 0.122 0.000 0.801 36 E CB -0.177 29.647 29.700 0.205 0.000 0.746 36 E HN 0.433 nan 8.360 nan 0.000 0.450 37 L N 0.608 121.871 121.223 0.067 0.000 2.083 37 L HA -0.197 4.141 4.340 -0.004 0.000 0.209 37 L C 2.381 179.297 176.870 0.076 0.000 1.083 37 L CA 1.531 56.420 54.840 0.081 0.000 0.752 37 L CB -0.277 41.886 42.059 0.172 0.000 0.899 37 L HN 0.217 nan 8.230 nan 0.000 0.433 38 E N -0.525 119.735 120.200 0.100 0.000 2.216 38 E HA -0.177 4.171 4.350 -0.004 0.000 0.192 38 E C 1.946 178.569 176.600 0.038 0.000 0.988 38 E CA 0.609 57.049 56.400 0.066 0.000 0.834 38 E CB 0.053 29.810 29.700 0.094 0.000 0.772 38 E HN 0.530 nan 8.360 nan 0.000 0.479 39 E N 0.943 121.168 120.200 0.042 0.000 2.150 39 E HA -0.112 4.236 4.350 -0.004 0.000 0.193 39 E C 1.685 178.295 176.600 0.015 0.000 0.985 39 E CA 0.876 57.292 56.400 0.028 0.000 0.814 39 E CB 0.192 29.910 29.700 0.030 0.000 0.752 39 E HN 0.076 nan 8.360 nan 0.000 0.466 40 K N -0.181 120.228 120.400 0.015 0.000 2.334 40 K HA 0.045 4.363 4.320 -0.004 0.000 0.195 40 K C 0.785 177.384 176.600 -0.002 0.000 1.045 40 K CA 0.703 56.992 56.287 0.004 0.000 1.004 40 K CB 0.921 33.422 32.500 0.002 0.000 0.837 40 K HN 0.089 nan 8.250 nan 0.000 0.510 41 T N -2.951 111.600 114.554 -0.006 0.000 2.864 41 T HA 0.154 4.502 4.350 -0.004 0.000 0.289 41 T C 1.137 175.819 174.700 -0.031 0.000 1.082 41 T CA -0.937 61.151 62.100 -0.020 0.000 1.009 41 T CB 1.309 70.149 68.868 -0.046 0.000 1.234 41 T HN 0.216 nan 8.240 nan 0.000 0.526 42 c N 0.679 119.255 118.600 -0.039 0.000 2.576 42 c HA 0.456 5.024 4.570 -0.004 0.000 0.267 42 c C 1.045 175.068 174.090 -0.113 0.000 1.364 42 c CA -0.921 55.382 56.329 -0.043 0.000 1.723 42 c CB -1.683 40.828 42.510 0.001 0.000 1.778 42 c HN 0.695 nan 8.230 nan 0.000 0.572 43 I N 2.811 123.260 120.570 -0.202 0.000 2.618 43 I HA 0.252 4.420 4.170 -0.004 0.000 0.284 43 I C 0.184 176.118 176.117 -0.305 0.000 1.146 43 I CA 1.031 62.119 61.300 -0.353 0.000 1.425 43 I CB 0.075 37.792 38.000 -0.471 0.000 1.383 43 I HN 0.386 nan 8.210 nan 0.000 0.562 44 R N 6.334 126.619 120.500 -0.358 0.000 2.476 44 R HA 0.432 4.770 4.340 -0.004 0.000 0.305 44 R C -1.193 174.902 176.300 -0.342 0.000 0.965 44 R CA -0.743 55.223 56.100 -0.224 0.000 0.867 44 R CB 1.440 31.687 30.300 -0.088 0.000 1.176 44 R HN 0.244 nan 8.270 nan 0.000 0.447 45 F N 2.416 122.354 119.950 -0.019 0.000 2.411 45 F HA 0.378 4.903 4.527 -0.003 0.000 0.350 45 F C 0.869 176.773 175.800 0.174 0.000 1.114 45 F CA -0.696 57.339 58.000 0.057 0.000 1.135 45 F CB 1.454 40.444 39.000 -0.016 0.000 1.120 45 F HN 0.145 nan 8.300 nan 0.000 0.495 46 V N 1.602 121.678 119.914 0.269 0.000 2.735 46 V HA 0.653 4.771 4.120 -0.004 0.000 0.310 46 V C -2.930 172.994 176.094 -0.283 0.000 1.061 46 V CA -3.296 59.041 62.300 0.061 0.000 0.913 46 V CB 1.847 33.670 31.823 -0.001 0.000 1.005 46 V HN 0.404 nan 8.190 nan 0.000 0.428 47 P HA 0.115 nan 4.420 nan 0.000 0.262 47 P C -0.293 176.767 177.300 -0.401 0.000 1.199 47 P CA 0.080 62.787 63.100 -0.654 0.000 0.763 47 P CB 0.253 31.744 31.700 -0.348 0.000 0.790 48 R N 3.309 123.546 120.500 -0.438 0.000 2.522 48 R HA 0.077 4.415 4.340 -0.004 0.000 0.284 48 R C 0.807 176.946 176.300 -0.268 0.000 1.032 48 R CA 1.012 56.918 56.100 -0.324 0.000 1.049 48 R CB 0.233 30.256 30.300 -0.461 0.000 0.956 48 R HN 0.592 nan 8.270 nan 0.000 0.422 49 T N -1.033 113.403 114.554 -0.197 0.000 3.393 49 T HA -0.025 4.323 4.350 -0.004 0.000 0.231 49 T C 1.423 176.041 174.700 -0.137 0.000 0.983 49 T CA 0.657 62.668 62.100 -0.149 0.000 1.272 49 T CB -0.216 68.595 68.868 -0.096 0.000 1.214 49 T HN 0.588 nan 8.240 nan 0.000 0.368 50 T N -0.501 113.997 114.554 -0.093 0.000 3.023 50 T HA 0.330 4.678 4.350 -0.004 0.000 0.253 50 T C 0.162 174.841 174.700 -0.035 0.000 1.038 50 T CA -0.267 61.797 62.100 -0.059 0.000 0.962 50 T CB -0.261 68.589 68.868 -0.030 0.000 1.018 50 T HN 0.357 nan 8.240 nan 0.000 0.521 51 E N 2.367 122.546 120.200 -0.036 0.000 2.360 51 E HA 0.303 4.651 4.350 -0.004 0.000 0.269 51 E C 1.209 177.890 176.600 0.136 0.000 1.022 51 E CA 0.175 56.609 56.400 0.056 0.000 0.887 51 E CB 1.151 30.914 29.700 0.105 0.000 0.990 51 E HN 0.412 nan 8.360 nan 0.000 0.426 52 S N 1.510 117.309 115.700 0.164 0.000 2.446 52 S HA -0.030 4.438 4.470 -0.004 0.000 0.225 52 S C 0.233 175.012 174.600 0.298 0.000 1.016 52 S CA 0.237 58.564 58.200 0.212 0.000 0.943 52 S CB 0.149 63.412 63.200 0.106 0.000 0.786 52 S HN 0.376 nan 8.310 nan 0.000 0.508 53 D N 1.625 122.195 120.400 0.284 0.000 2.303 53 D HA 0.574 5.212 4.640 -0.004 0.000 0.236 53 D C -0.592 176.063 176.300 0.592 0.000 1.068 53 D CA -0.276 53.891 54.000 0.278 0.000 0.830 53 D CB 1.175 42.018 40.800 0.071 0.000 1.109 53 D HN 0.561 nan 8.370 nan 0.000 0.496 54 Y N -1.583 118.949 120.300 0.387 0.000 2.689 54 Y HA 0.569 5.116 4.550 -0.004 0.000 0.333 54 Y C -1.567 174.526 175.900 0.321 0.000 1.208 54 Y CA -1.402 56.904 58.100 0.343 0.000 1.055 54 Y CB 0.579 39.132 38.460 0.154 0.000 1.304 54 Y HN 0.025 nan 8.280 nan 0.000 0.455 55 V N 2.006 122.096 119.914 0.293 0.000 2.407 55 V HA 0.297 4.415 4.120 -0.004 0.000 0.278 55 V C -0.424 175.816 176.094 0.244 0.000 1.037 55 V CA -0.543 61.876 62.300 0.197 0.000 0.900 55 V CB 1.233 33.127 31.823 0.119 0.000 0.983 55 V HN 0.778 nan 8.190 nan 0.000 0.459 56 E N 5.784 126.087 120.200 0.171 0.000 2.073 56 E HA 0.414 4.762 4.350 -0.004 0.000 0.269 56 E C -0.945 175.805 176.600 0.250 0.000 0.917 56 E CA -0.534 55.998 56.400 0.219 0.000 0.757 56 E CB 0.869 30.666 29.700 0.162 0.000 1.111 56 E HN 0.635 nan 8.360 nan 0.000 0.410 57 I N 6.301 127.015 120.570 0.240 0.000 2.325 57 I HA 0.264 4.432 4.170 -0.004 0.000 0.291 57 I C -0.389 175.956 176.117 0.380 0.000 1.019 57 I CA -0.599 60.849 61.300 0.247 0.000 1.302 57 I CB 0.217 38.328 38.000 0.184 0.000 1.401 57 I HN 0.412 nan 8.210 nan 0.000 0.485 58 F N 2.696 122.666 119.950 0.033 0.000 2.613 58 F HA 0.576 5.101 4.527 -0.004 0.000 0.310 58 F C 0.365 176.146 175.800 -0.032 0.000 1.085 58 F CA -1.169 56.849 58.000 0.031 0.000 0.945 58 F CB 1.185 40.206 39.000 0.035 0.000 1.298 58 F HN 0.344 nan 8.300 nan 0.000 0.455 59 T N -3.083 111.387 114.554 -0.140 0.000 3.085 59 T HA 0.134 4.482 4.350 -0.004 0.000 0.264 59 T C 0.879 175.497 174.700 -0.138 0.000 1.019 59 T CA 0.542 62.506 62.100 -0.227 0.000 0.910 59 T CB -0.523 68.268 68.868 -0.128 0.000 1.059 59 T HN 0.722 nan 8.240 nan 0.000 0.542 60 S N 0.109 115.825 115.700 0.025 0.000 2.556 60 S HA 0.462 4.930 4.470 -0.004 0.000 0.216 60 S C 1.333 176.046 174.600 0.188 0.000 0.970 60 S CA -0.171 58.112 58.200 0.138 0.000 0.912 60 S CB -0.090 63.247 63.200 0.228 0.000 0.790 60 S HN 0.606 nan 8.310 nan 0.000 0.504 61 G N 1.278 110.151 108.800 0.123 0.000 2.546 61 G HA2 0.481 4.439 3.960 -0.004 0.000 0.239 61 G HA3 0.481 4.439 3.960 -0.004 0.000 0.239 61 G C -0.663 174.312 174.900 0.125 0.000 1.476 61 G CA -0.292 44.971 45.100 0.271 0.000 1.064 61 G HN 0.441 nan 8.290 nan 0.000 0.561 62 S N -1.007 114.825 115.700 0.219 0.000 2.707 62 S HA 0.613 5.081 4.470 -0.004 0.000 0.303 62 S C 0.044 174.788 174.600 0.239 0.000 1.132 62 S CA 0.781 59.085 58.200 0.173 0.000 1.046 62 S CB 0.289 63.593 63.200 0.173 0.000 1.004 62 S HN 2.400 nan 8.310 nan 0.000 0.483 63 G N 2.649 111.526 108.800 0.128 0.000 2.756 63 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.678 63 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.678 63 G C -0.470 174.486 174.900 0.092 0.000 1.349 63 G CA -0.451 44.752 45.100 0.171 0.000 0.847 63 G HN 1.402 nan 8.290 nan 0.000 0.548 64 c N 1.646 120.328 118.600 0.136 0.000 2.264 64 c HA 0.930 5.498 4.570 -0.004 0.000 0.324 64 c C 0.266 174.510 174.090 0.257 0.000 1.267 64 c CA -0.377 55.984 56.329 0.054 0.000 1.618 64 c CB -0.911 41.661 42.510 0.102 0.000 2.278 64 c HN 1.037 nan 8.230 nan 0.000 0.499 65 W N 0.971 122.339 121.300 0.113 0.000 3.066 65 W HA 0.763 5.420 4.660 -0.004 0.000 0.330 65 W C -1.130 175.438 176.519 0.081 0.000 1.253 65 W CA -0.728 56.691 57.345 0.123 0.000 1.187 65 W CB 1.142 30.626 29.460 0.039 0.000 1.434 65 W HN 0.571 nan 8.180 nan 0.000 0.572 66 S N 0.169 116.119 115.700 0.417 0.000 2.543 66 S HA 0.549 5.017 4.470 -0.004 0.000 0.274 66 S C -1.604 173.038 174.600 0.069 0.000 1.149 66 S CA -0.440 57.919 58.200 0.265 0.000 0.866 66 S CB 0.882 64.245 63.200 0.272 0.000 1.111 66 S HN 0.339 nan 8.310 nan 0.000 0.457 67 Y N 1.231 121.708 120.300 0.295 0.000 2.330 67 Y HA 0.379 4.926 4.550 -0.004 0.000 0.341 67 Y C 0.721 176.686 175.900 0.110 0.000 1.278 67 Y CA -0.305 57.887 58.100 0.154 0.000 1.453 67 Y CB 0.447 39.005 38.460 0.163 0.000 1.342 67 Y HN 0.369 nan 8.280 nan 0.000 0.590 68 V N 2.113 122.136 119.914 0.181 0.000 2.350 68 V HA 0.600 4.718 4.120 -0.004 0.000 0.276 68 V C 0.499 176.632 176.094 0.066 0.000 1.028 68 V CA -0.121 62.212 62.300 0.054 0.000 0.860 68 V CB 0.235 31.967 31.823 -0.151 0.000 0.990 68 V HN 1.074 nan 8.190 nan 0.000 0.453 69 G N 4.716 113.615 108.800 0.165 0.000 2.782 69 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.228 69 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.228 69 G C -0.260 174.771 174.900 0.218 0.000 1.372 69 G CA -0.216 45.003 45.100 0.199 0.000 0.862 69 G HN 0.933 nan 8.290 nan 0.000 0.547 70 R N 0.270 120.690 120.500 -0.132 0.000 2.242 70 R HA 0.438 4.776 4.340 -0.004 0.000 0.334 70 R C 1.695 177.885 176.300 -0.183 0.000 1.071 70 R CA 0.154 55.920 56.100 -0.557 0.000 0.922 70 R CB -0.216 29.198 30.300 -1.476 0.000 1.023 70 R HN 0.805 nan 8.270 nan 0.000 0.458 71 I N 1.212 121.727 120.570 -0.091 0.000 3.883 71 I HA 0.169 4.337 4.170 -0.004 0.000 0.326 71 I C -0.321 175.738 176.117 -0.095 0.000 1.283 71 I CA -0.228 61.042 61.300 -0.050 0.000 1.161 71 I CB -0.041 37.886 38.000 -0.121 0.000 1.012 71 I HN 0.703 nan 8.210 nan 0.000 0.421 72 S N 0.189 115.796 115.700 -0.154 0.000 3.235 72 S HA 0.201 4.668 4.470 -0.004 0.000 0.853 72 S C 0.200 174.745 174.600 -0.092 0.000 1.080 72 S CA -0.156 57.966 58.200 -0.131 0.000 1.163 72 S CB -1.662 61.474 63.200 -0.106 0.000 0.812 72 S HN 2.387 nan 8.310 nan 0.000 0.260 73 G N 2.138 110.903 108.800 -0.058 0.000 2.741 73 G HA2 0.381 4.338 3.960 -0.004 0.000 0.222 73 G HA3 0.381 4.338 3.960 -0.004 0.000 0.222 73 G C 0.302 175.113 174.900 -0.147 0.000 1.364 73 G CA 0.475 45.541 45.100 -0.056 0.000 0.866 73 G HN 2.521 nan 8.290 nan 0.000 0.555 74 A N 0.316 122.967 122.820 -0.281 0.000 2.454 74 A HA 0.604 4.922 4.320 -0.004 0.000 0.260 74 A C 0.683 178.117 177.584 -0.250 0.000 1.106 74 A CA 1.213 52.879 52.037 -0.618 0.000 0.780 74 A CB 0.086 18.721 19.000 -0.607 0.000 1.044 74 A HN 1.491 nan 8.150 nan 0.000 0.498 75 Q N 2.761 122.480 119.800 -0.135 0.000 2.353 75 Q HA 0.520 4.858 4.340 -0.004 0.000 0.268 75 Q C -1.025 175.110 176.000 0.224 0.000 1.045 75 Q CA -0.757 55.104 55.803 0.096 0.000 0.811 75 Q CB 1.425 30.270 28.738 0.177 0.000 1.305 75 Q HN 0.735 nan 8.270 nan 0.000 0.447 76 Q N 1.226 121.257 119.800 0.385 0.000 2.293 76 Q HA 0.438 4.776 4.340 -0.004 0.000 0.251 76 Q C -0.881 175.296 176.000 0.294 0.000 0.930 76 Q CA -0.573 55.441 55.803 0.351 0.000 0.893 76 Q CB 2.007 30.982 28.738 0.395 0.000 1.215 76 Q HN 0.495 nan 8.270 nan 0.000 0.425 77 V N 1.999 121.997 119.914 0.138 0.000 2.350 77 V HA 0.172 4.290 4.120 -0.004 0.000 0.285 77 V C -0.260 175.603 176.094 -0.386 0.000 1.014 77 V CA -0.485 61.756 62.300 -0.097 0.000 0.831 77 V CB 1.604 33.427 31.823 0.000 0.000 1.000 77 V HN 0.727 nan 8.190 nan 0.000 0.433 78 S N 6.500 121.572 115.700 -1.046 0.000 2.465 78 S HA 0.630 5.098 4.470 -0.004 0.000 0.279 78 S C -0.546 173.572 174.600 -0.803 0.000 1.201 78 S CA -0.424 56.946 58.200 -1.383 0.000 1.053 78 S CB 0.074 62.109 63.200 -1.941 0.000 0.953 78 S HN 0.586 nan 8.310 nan 0.000 0.488 79 L N 5.488 126.338 121.223 -0.622 0.000 2.408 79 L HA 0.398 4.736 4.340 -0.004 0.000 0.257 79 L C 0.384 177.060 176.870 -0.324 0.000 1.053 79 L CA -0.422 54.210 54.840 -0.347 0.000 0.922 79 L CB 1.169 43.095 42.059 -0.220 0.000 1.261 79 L HN 0.696 nan 8.230 nan 0.000 0.458 80 Q N 1.393 121.024 119.800 -0.282 0.000 2.304 80 Q HA -0.044 4.294 4.340 -0.004 0.000 0.315 80 Q C 1.263 177.170 176.000 -0.156 0.000 1.075 80 Q CA 0.666 56.351 55.803 -0.197 0.000 0.988 80 Q CB 1.336 30.009 28.738 -0.107 0.000 1.146 80 Q HN 0.786 nan 8.270 nan 0.000 0.383 81 A N 5.238 127.974 122.820 -0.140 0.000 1.892 81 A HA -0.177 4.141 4.320 -0.004 0.000 0.218 81 A C 0.497 178.001 177.584 -0.133 0.000 1.188 81 A CA 1.565 53.522 52.037 -0.133 0.000 0.631 81 A CB -0.098 18.843 19.000 -0.099 0.000 0.822 81 A HN 0.856 nan 8.150 nan 0.000 0.447 82 N N -0.672 117.969 118.700 -0.099 0.000 2.609 82 N HA 0.429 5.166 4.740 -0.004 0.000 0.234 82 N C 0.459 175.930 175.510 -0.065 0.000 1.001 82 N CA 0.748 53.746 53.050 -0.087 0.000 0.926 82 N CB 1.260 39.707 38.487 -0.066 0.000 1.130 82 N HN 0.549 nan 8.380 nan 0.000 0.510 83 G N 0.073 108.846 108.800 -0.046 0.000 3.033 83 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.208 83 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.208 83 G C 0.605 175.567 174.900 0.103 0.000 1.006 83 G CA -0.156 44.955 45.100 0.018 0.000 0.808 83 G HN 0.579 nan 8.290 nan 0.000 0.499 84 c N 0.780 119.383 118.600 0.005 0.000 3.730 84 c HA 0.440 5.008 4.570 -0.004 0.000 0.397 84 c C 1.365 175.427 174.090 -0.047 0.000 1.468 84 c CA 0.254 56.611 56.329 0.047 0.000 1.931 84 c CB 0.317 42.806 42.510 -0.036 0.000 2.773 84 c HN 0.265 nan 8.230 nan 0.000 0.692 85 V N 2.466 122.202 119.914 -0.298 0.000 1.956 85 V HA 0.143 4.261 4.120 -0.004 0.000 0.248 85 V C -0.824 174.913 176.094 -0.595 0.000 1.615 85 V CA 0.699 62.784 62.300 -0.358 0.000 1.558 85 V CB -1.805 29.827 31.823 -0.318 0.000 1.529 85 V HN 0.438 nan 8.190 nan 0.000 0.505 86 Y N -0.247 120.050 120.300 -0.006 0.000 2.462 86 Y HA 0.405 4.953 4.550 -0.004 0.000 0.346 86 Y C 1.230 177.173 175.900 0.072 0.000 0.976 86 Y CA -1.082 57.044 58.100 0.044 0.000 1.044 86 Y CB 1.254 39.765 38.460 0.086 0.000 1.230 86 Y HN 0.318 nan 8.280 nan 0.000 0.455 87 H N 1.781 120.919 119.070 0.113 0.000 2.321 87 H HA -0.187 4.367 4.556 -0.003 0.000 0.295 87 H C 2.006 177.375 175.328 0.068 0.000 1.102 87 H CA 2.601 58.675 56.048 0.043 0.000 1.266 87 H CB -0.175 29.584 29.762 -0.005 0.000 1.363 87 H HN 0.961 nan 8.280 nan 0.000 0.492 88 G N -1.848 107.036 108.800 0.141 0.000 2.403 88 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.216 88 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.216 88 G C 1.766 176.730 174.900 0.106 0.000 1.154 88 G CA 1.003 46.148 45.100 0.075 0.000 0.784 88 G HN 0.464 nan 8.290 nan 0.000 0.538 89 T N 1.500 116.160 114.554 0.176 0.000 2.746 89 T HA -0.065 4.282 4.350 -0.004 0.000 0.267 89 T C 2.373 177.157 174.700 0.139 0.000 1.039 89 T CA 0.930 63.144 62.100 0.190 0.000 1.142 89 T CB -0.157 68.859 68.868 0.248 0.000 0.866 89 T HN 0.235 nan 8.240 nan 0.000 0.444 90 I N 0.610 121.209 120.570 0.050 0.000 2.208 90 I HA -0.169 3.999 4.170 -0.004 0.000 0.245 90 I C 2.201 178.281 176.117 -0.061 0.000 1.097 90 I CA 1.416 62.694 61.300 -0.036 0.000 1.363 90 I CB -0.370 37.567 38.000 -0.105 0.000 1.051 90 I HN 0.230 nan 8.210 nan 0.000 0.413 91 I N -0.384 120.128 120.570 -0.097 0.000 2.315 91 I HA -0.311 3.857 4.170 -0.004 0.000 0.248 91 I C 2.596 178.713 176.117 0.001 0.000 1.117 91 I CA 1.367 62.613 61.300 -0.090 0.000 1.404 91 I CB -0.565 37.350 38.000 -0.141 0.000 1.071 91 I HN 0.285 nan 8.210 nan 0.000 0.419 92 H N 1.395 120.450 119.070 -0.025 0.000 2.290 92 H HA -0.195 4.359 4.556 -0.003 0.000 0.298 92 H C 2.142 177.457 175.328 -0.022 0.000 1.087 92 H CA 2.017 58.055 56.048 -0.017 0.000 1.291 92 H CB 0.211 30.027 29.762 0.091 0.000 1.369 92 H HN 0.165 nan 8.280 nan 0.000 0.492 93 E N 0.572 120.912 120.200 0.234 0.000 2.077 93 E HA -0.134 4.213 4.350 -0.004 0.000 0.193 93 E C 2.607 179.301 176.600 0.156 0.000 0.989 93 E CA 0.882 57.436 56.400 0.256 0.000 0.800 93 E CB -0.376 29.446 29.700 0.204 0.000 0.746 93 E HN 0.557 nan 8.360 nan 0.000 0.452 94 L N 0.163 121.428 121.223 0.069 0.000 2.141 94 L HA -0.036 4.302 4.340 -0.004 0.000 0.209 94 L C 2.645 179.584 176.870 0.116 0.000 1.094 94 L CA 0.800 55.688 54.840 0.080 0.000 0.763 94 L CB -0.284 41.771 42.059 -0.007 0.000 0.908 94 L HN 0.140 nan 8.230 nan 0.000 0.437 95 M N -1.349 118.270 119.600 0.031 0.000 2.254 95 M HA -0.178 4.300 4.480 -0.004 0.000 0.265 95 M C 2.327 178.690 176.300 0.105 0.000 1.066 95 M CA 1.322 56.638 55.300 0.027 0.000 1.123 95 M CB -0.144 32.379 32.600 -0.128 0.000 1.388 95 M HN 0.224 nan 8.290 nan 0.000 0.425 96 H N 0.293 119.378 119.070 0.025 0.000 2.265 96 H HA -0.117 4.437 4.556 -0.004 0.000 0.295 96 H C 2.140 177.546 175.328 0.130 0.000 1.084 96 H CA 2.032 58.099 56.048 0.030 0.000 1.261 96 H CB -0.799 28.978 29.762 0.026 0.000 1.360 96 H HN 0.532 nan 8.280 nan 0.000 0.487 97 A N 0.891 123.910 122.820 0.331 0.000 1.948 97 A HA -0.156 4.162 4.320 -0.004 0.000 0.220 97 A C 2.750 180.608 177.584 0.457 0.000 1.177 97 A CA 1.609 53.870 52.037 0.373 0.000 0.636 97 A CB -0.938 18.234 19.000 0.286 0.000 0.815 97 A HN 0.385 nan 8.150 nan 0.000 0.449 98 I N -1.594 119.173 120.570 0.329 0.000 2.361 98 I HA -0.115 4.053 4.170 -0.004 0.000 0.251 98 I C 1.756 178.144 176.117 0.452 0.000 1.133 98 I CA 1.352 62.878 61.300 0.377 0.000 1.413 98 I CB -0.100 38.055 38.000 0.257 0.000 1.073 98 I HN 0.537 nan 8.210 nan 0.000 0.424 99 G N -0.567 108.381 108.800 0.247 0.000 2.789 99 G HA2 -0.079 3.879 3.960 -0.004 0.000 0.218 99 G HA3 -0.079 3.879 3.960 -0.004 0.000 0.218 99 G C -0.220 174.359 174.900 -0.535 0.000 0.980 99 G CA -0.765 44.273 45.100 -0.104 0.000 0.848 99 G HN 0.089 nan 8.290 nan 0.000 0.591 100 F N 0.613 120.490 119.950 -0.121 0.000 2.480 100 F HA 0.799 5.324 4.527 -0.002 0.000 0.329 100 F C 0.481 176.150 175.800 -0.218 0.000 1.091 100 F CA -1.182 56.700 58.000 -0.197 0.000 0.972 100 F CB 1.191 40.121 39.000 -0.117 0.000 1.150 100 F HN 0.018 nan 8.300 nan 0.000 0.467 101 Y N -0.008 120.348 120.300 0.093 0.000 2.418 101 Y HA 0.307 4.854 4.550 -0.005 0.000 0.327 101 Y C 0.438 176.266 175.900 -0.121 0.000 1.309 101 Y CA -0.917 57.162 58.100 -0.035 0.000 1.423 101 Y CB 0.142 38.555 38.460 -0.078 0.000 1.423 101 Y HN 0.473 nan 8.280 nan 0.000 0.532 102 H N -0.201 118.946 119.070 0.128 0.000 2.790 102 H HA -0.008 4.546 4.556 -0.003 0.000 0.358 102 H C 0.763 175.906 175.328 -0.309 0.000 1.103 102 H CA 0.033 55.941 56.048 -0.232 0.000 1.426 102 H CB 0.930 30.311 29.762 -0.634 0.000 1.424 102 H HN 0.631 nan 8.280 nan 0.000 0.599 103 E N 1.264 121.350 120.200 -0.190 0.000 2.072 103 E HA -0.182 4.166 4.350 -0.004 0.000 0.191 103 E C 1.508 177.891 176.600 -0.362 0.000 0.985 103 E CA 1.310 57.541 56.400 -0.282 0.000 0.801 103 E CB 0.009 29.568 29.700 -0.235 0.000 0.750 103 E HN 0.740 nan 8.360 nan 0.000 0.452 104 H N -1.401 117.486 119.070 -0.304 0.000 2.556 104 H HA 0.105 4.659 4.556 -0.003 0.000 0.268 104 H C 0.633 176.055 175.328 0.157 0.000 0.996 104 H CA 1.387 57.378 56.048 -0.094 0.000 1.157 104 H CB -0.439 29.151 29.762 -0.286 0.000 1.355 104 H HN 0.201 nan 8.280 nan 0.000 0.597 105 T N -2.218 112.265 114.554 -0.118 0.000 3.200 105 T HA 0.257 4.605 4.350 -0.004 0.000 0.284 105 T C 0.622 175.347 174.700 0.042 0.000 1.009 105 T CA -0.685 61.425 62.100 0.018 0.000 0.907 105 T CB 0.548 69.394 68.868 -0.037 0.000 1.120 105 T HN 0.080 nan 8.240 nan 0.000 0.534 106 R N 0.790 121.357 120.500 0.113 0.000 2.698 106 R HA 0.253 4.591 4.340 -0.004 0.000 0.266 106 R C 1.538 177.958 176.300 0.199 0.000 1.026 106 R CA 0.009 56.222 56.100 0.189 0.000 1.102 106 R CB 0.293 30.803 30.300 0.351 0.000 0.978 106 R HN 0.278 nan 8.270 nan 0.000 0.436 107 M N 1.546 121.235 119.600 0.148 0.000 2.260 107 M HA -0.194 4.284 4.480 -0.004 0.000 0.261 107 M C 0.939 177.373 176.300 0.225 0.000 1.066 107 M CA 1.621 57.005 55.300 0.140 0.000 1.082 107 M CB -0.223 32.422 32.600 0.074 0.000 1.388 107 M HN 0.601 nan 8.290 nan 0.000 0.419 108 D N -0.441 120.165 120.400 0.343 0.000 2.325 108 D HA -0.042 4.596 4.640 -0.004 0.000 0.225 108 D C 1.341 177.797 176.300 0.260 0.000 1.096 108 D CA 0.082 54.251 54.000 0.282 0.000 0.844 108 D CB -0.433 40.548 40.800 0.301 0.000 0.925 108 D HN 0.369 nan 8.370 nan 0.000 0.513 109 R N 0.604 121.270 120.500 0.275 0.000 2.152 109 R HA -0.094 4.244 4.340 -0.004 0.000 0.232 109 R C 0.886 177.248 176.300 0.104 0.000 1.117 109 R CA 1.268 57.516 56.100 0.247 0.000 0.981 109 R CB -0.718 29.805 30.300 0.370 0.000 0.870 109 R HN -0.062 nan 8.270 nan 0.000 0.451 110 D N 0.418 120.875 120.400 0.095 0.000 2.348 110 D HA -0.060 4.578 4.640 -0.004 0.000 0.216 110 D C 0.653 176.928 176.300 -0.041 0.000 0.970 110 D CA 0.633 54.657 54.000 0.040 0.000 0.889 110 D CB -0.207 40.622 40.800 0.048 0.000 0.912 110 D HN 0.321 nan 8.370 nan 0.000 0.524 111 N N -0.395 118.247 118.700 -0.095 0.000 2.381 111 N HA -0.123 4.615 4.740 -0.004 0.000 0.182 111 N C 0.914 176.094 175.510 -0.549 0.000 1.025 111 N CA 0.808 53.657 53.050 -0.335 0.000 0.888 111 N CB -0.074 38.130 38.487 -0.472 0.000 0.965 111 N HN 0.402 nan 8.380 nan 0.000 0.438 112 Y N -1.210 118.927 120.300 -0.272 0.000 2.585 112 Y HA 0.281 4.829 4.550 -0.004 0.000 0.272 112 Y C 0.664 176.553 175.900 -0.019 0.000 1.119 112 Y CA -0.447 57.471 58.100 -0.304 0.000 1.255 112 Y CB 0.715 38.540 38.460 -1.058 0.000 1.284 112 Y HN -0.165 nan 8.280 nan 0.000 0.499 113 V N -2.819 117.166 119.914 0.118 0.000 3.078 113 V HA 0.721 4.839 4.120 -0.004 0.000 0.311 113 V C -0.529 175.601 176.094 0.061 0.000 1.138 113 V CA -0.745 61.648 62.300 0.154 0.000 1.007 113 V CB 1.777 33.758 31.823 0.264 0.000 1.045 113 V HN -0.115 nan 8.190 nan 0.000 0.432 114 T N 4.349 118.914 114.554 0.018 0.000 2.797 114 T HA 0.638 4.986 4.350 -0.004 0.000 0.279 114 T C -0.494 174.139 174.700 -0.111 0.000 0.991 114 T CA -0.244 61.839 62.100 -0.030 0.000 0.979 114 T CB 0.958 69.806 68.868 -0.034 0.000 0.943 114 T HN 0.591 nan 8.240 nan 0.000 0.444 115 I N 4.168 124.617 120.570 -0.200 0.000 2.312 115 I HA 0.243 4.411 4.170 -0.004 0.000 0.291 115 I C 0.412 176.269 176.117 -0.434 0.000 1.031 115 I CA -0.956 60.040 61.300 -0.506 0.000 1.293 115 I CB 0.370 37.814 38.000 -0.927 0.000 1.403 115 I HN 0.475 nan 8.210 nan 0.000 0.484 116 N N 6.628 125.115 118.700 -0.355 0.000 2.605 116 N HA 0.041 4.779 4.740 -0.004 0.000 0.258 116 N C 0.794 176.197 175.510 -0.179 0.000 1.156 116 N CA -0.027 52.912 53.050 -0.184 0.000 1.008 116 N CB 0.094 38.510 38.487 -0.119 0.000 1.354 116 N HN 0.372 nan 8.380 nan 0.000 0.509 117 Y N 1.009 121.258 120.300 -0.084 0.000 2.403 117 Y HA -0.169 4.379 4.550 -0.004 0.000 0.291 117 Y C 2.423 178.325 175.900 0.004 0.000 1.143 117 Y CA 0.953 59.027 58.100 -0.042 0.000 1.257 117 Y CB 0.159 38.607 38.460 -0.020 0.000 0.984 117 Y HN 0.509 nan 8.280 nan 0.000 0.550 118 Q N -0.264 119.613 119.800 0.128 0.000 2.369 118 Q HA -0.115 4.223 4.340 -0.004 0.000 0.206 118 Q C 0.480 176.525 176.000 0.075 0.000 0.963 118 Q CA 1.225 57.083 55.803 0.092 0.000 0.894 118 Q CB -0.307 28.468 28.738 0.063 0.000 0.965 118 Q HN 0.381 nan 8.270 nan 0.000 0.475 119 N N 0.228 118.963 118.700 0.058 0.000 2.254 119 N HA 0.125 4.863 4.740 -0.004 0.000 0.190 119 N C -0.438 175.135 175.510 0.104 0.000 1.107 119 N CA 0.049 53.135 53.050 0.061 0.000 0.869 119 N CB 1.000 39.504 38.487 0.027 0.000 0.983 119 N HN -0.004 nan 8.380 nan 0.000 0.487 120 V N 1.831 121.823 119.914 0.129 0.000 2.498 120 V HA 0.045 4.163 4.120 -0.004 0.000 0.279 120 V C 0.525 176.750 176.094 0.218 0.000 1.048 120 V CA -1.102 61.334 62.300 0.226 0.000 0.967 120 V CB 1.287 33.277 31.823 0.278 0.000 0.988 120 V HN 0.120 nan 8.190 nan 0.000 0.473 121 D N 6.880 127.422 120.400 0.237 0.000 2.581 121 D HA -0.024 4.613 4.640 -0.004 0.000 0.238 121 D C -1.512 174.882 176.300 0.156 0.000 1.145 121 D CA -0.964 53.146 54.000 0.184 0.000 0.866 121 D CB 1.632 42.552 40.800 0.201 0.000 1.151 121 D HN 0.276 nan 8.370 nan 0.000 0.500 122 P HA -0.119 nan 4.420 nan 0.000 0.221 122 P C 1.038 178.383 177.300 0.075 0.000 1.145 122 P CA 0.986 64.147 63.100 0.100 0.000 0.795 122 P CB 0.086 31.831 31.700 0.076 0.000 0.775 123 S N -3.146 112.592 115.700 0.062 0.000 2.603 123 S HA 0.151 4.619 4.470 -0.004 0.000 0.220 123 S C 1.298 175.900 174.600 0.005 0.000 0.967 123 S CA 0.280 58.499 58.200 0.032 0.000 0.920 123 S CB -0.633 62.584 63.200 0.029 0.000 0.773 123 S HN 0.024 nan 8.310 nan 0.000 0.529 124 M N 1.687 121.295 119.600 0.013 0.000 2.511 124 M HA 0.170 4.648 4.480 -0.004 0.000 0.387 124 M C 1.402 177.678 176.300 -0.040 0.000 1.112 124 M CA 0.209 55.453 55.300 -0.092 0.000 0.921 124 M CB 0.714 33.200 32.600 -0.191 0.000 1.501 124 M HN 0.440 nan 8.290 nan 0.000 0.538 125 T N -3.304 111.319 114.554 0.116 0.000 2.915 125 T HA -0.031 4.317 4.350 -0.004 0.000 0.269 125 T C 1.677 176.544 174.700 0.278 0.000 1.071 125 T CA 1.647 63.933 62.100 0.309 0.000 1.132 125 T CB -0.290 68.770 68.868 0.320 0.000 0.878 125 T HN 0.237 nan 8.240 nan 0.000 0.479 126 S N 2.085 117.842 115.700 0.095 0.000 2.507 126 S HA 0.004 4.472 4.470 -0.004 0.000 0.235 126 S C 1.777 176.373 174.600 -0.007 0.000 0.988 126 S CA 0.286 58.521 58.200 0.057 0.000 0.944 126 S CB -0.490 62.711 63.200 0.002 0.000 0.762 126 S HN 0.527 nan 8.310 nan 0.000 0.526 127 N N 1.049 119.655 118.700 -0.157 0.000 2.443 127 N HA -0.011 4.726 4.740 -0.004 0.000 0.184 127 N C 0.384 175.747 175.510 -0.245 0.000 1.037 127 N CA 0.871 53.730 53.050 -0.319 0.000 0.896 127 N CB -0.245 37.728 38.487 -0.857 0.000 0.959 127 N HN 0.403 nan 8.380 nan 0.000 0.442 128 F N 0.474 120.519 119.950 0.157 0.000 2.641 128 F HA 0.220 4.745 4.527 -0.004 0.000 0.302 128 F C 0.236 176.147 175.800 0.185 0.000 1.098 128 F CA -0.915 57.207 58.000 0.203 0.000 1.318 128 F CB 0.061 39.143 39.000 0.137 0.000 1.035 128 F HN -0.282 nan 8.300 nan 0.000 0.551 129 D N 1.279 121.821 120.400 0.238 0.000 2.425 129 D HA 0.069 4.707 4.640 -0.004 0.000 0.247 129 D C 0.558 176.898 176.300 0.067 0.000 1.147 129 D CA 0.360 54.439 54.000 0.131 0.000 0.879 129 D CB 0.877 41.693 40.800 0.027 0.000 1.179 129 D HN 0.068 nan 8.370 nan 0.000 0.456 130 I N 2.556 123.159 120.570 0.056 0.000 2.683 130 I HA -0.106 4.062 4.170 -0.004 0.000 0.286 130 I C 0.666 176.708 176.117 -0.125 0.000 1.175 130 I CA 0.231 61.531 61.300 -0.001 0.000 1.429 130 I CB 0.420 38.434 38.000 0.023 0.000 1.371 130 I HN 0.123 nan 8.210 nan 0.000 0.569 131 D N 6.525 126.811 120.400 -0.189 0.000 2.489 131 D HA -0.003 4.635 4.640 -0.004 0.000 0.237 131 D C 1.258 177.390 176.300 -0.281 0.000 1.212 131 D CA 0.176 53.964 54.000 -0.353 0.000 1.058 131 D CB 0.434 40.920 40.800 -0.522 0.000 1.098 131 D HN 0.586 nan 8.370 nan 0.000 0.509 132 T N 0.556 114.915 114.554 -0.326 0.000 2.788 132 T HA -0.187 4.161 4.350 -0.004 0.000 0.268 132 T C 0.709 175.302 174.700 -0.178 0.000 1.044 132 T CA 0.941 62.853 62.100 -0.313 0.000 1.139 132 T CB -0.087 68.469 68.868 -0.518 0.000 0.867 132 T HN 0.353 nan 8.240 nan 0.000 0.454 133 Y N 3.094 123.311 120.300 -0.138 0.000 2.821 133 Y HA 0.549 5.099 4.550 -0.001 0.000 0.331 133 Y C 0.639 176.488 175.900 -0.084 0.000 1.251 133 Y CA -1.791 56.249 58.100 -0.101 0.000 1.494 133 Y CB -0.699 37.712 38.460 -0.082 0.000 1.493 133 Y HN 0.139 nan 8.280 nan 0.000 0.496 134 S N 1.867 117.600 115.700 0.056 0.000 2.625 134 S HA 0.900 5.368 4.470 -0.004 0.000 0.271 134 S C -0.957 173.603 174.600 -0.067 0.000 1.161 134 S CA -1.376 56.855 58.200 0.053 0.000 0.820 134 S CB 2.767 65.984 63.200 0.029 0.000 1.137 134 S HN 0.557 nan 8.310 nan 0.000 0.470 135 R N -0.035 120.421 120.500 -0.074 0.000 2.686 135 R HA 0.635 4.973 4.340 -0.004 0.000 0.286 135 R C -1.653 174.596 176.300 -0.085 0.000 0.969 135 R CA -0.850 55.183 56.100 -0.110 0.000 0.898 135 R CB 0.521 30.807 30.300 -0.023 0.000 1.183 135 R HN 0.620 nan 8.270 nan 0.000 0.456 136 Y N 0.950 121.299 120.300 0.083 0.000 2.379 136 Y HA 0.222 4.769 4.550 -0.005 0.000 0.337 136 Y C 1.091 177.045 175.900 0.090 0.000 1.238 136 Y CA -0.508 57.648 58.100 0.094 0.000 1.405 136 Y CB 1.346 39.856 38.460 0.084 0.000 1.310 136 Y HN 0.464 nan 8.280 nan 0.000 0.569 137 V N -0.851 119.243 119.914 0.300 0.000 2.724 137 V HA 0.595 4.713 4.120 -0.004 0.000 0.341 137 V C 0.629 176.825 176.094 0.170 0.000 1.254 137 V CA -0.197 62.229 62.300 0.210 0.000 1.261 137 V CB 0.222 32.184 31.823 0.231 0.000 1.445 137 V HN 1.134 nan 8.190 nan 0.000 0.652 138 G N -0.151 108.733 108.800 0.140 0.000 2.179 138 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.220 138 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.220 138 G C -0.152 174.776 174.900 0.047 0.000 0.990 138 G CA 0.140 45.288 45.100 0.081 0.000 0.646 138 G HN 0.586 nan 8.290 nan 0.000 0.517 139 E N 0.922 121.149 120.200 0.046 0.000 2.293 139 E HA 0.433 4.781 4.350 -0.004 0.000 0.270 139 E C -0.865 175.706 176.600 -0.047 0.000 0.879 139 E CA -0.751 55.651 56.400 0.003 0.000 0.756 139 E CB 1.660 31.363 29.700 0.006 0.000 1.208 139 E HN 0.220 nan 8.360 nan 0.000 0.428 140 D N 0.502 120.861 120.400 -0.068 0.000 2.398 140 D HA 0.039 4.676 4.640 -0.004 0.000 0.247 140 D C -0.051 176.180 176.300 -0.114 0.000 1.227 140 D CA -0.050 53.893 54.000 -0.095 0.000 0.980 140 D CB 0.475 41.251 40.800 -0.040 0.000 1.106 140 D HN 0.326 nan 8.370 nan 0.000 0.493 141 Y N 0.861 120.938 120.300 -0.372 0.000 2.717 141 Y HA -0.070 4.478 4.550 -0.004 0.000 0.330 141 Y C 0.139 175.703 175.900 -0.560 0.000 1.217 141 Y CA 0.755 58.498 58.100 -0.594 0.000 1.506 141 Y CB 0.315 37.969 38.460 -1.343 0.000 1.268 141 Y HN -0.007 nan 8.280 nan 0.000 0.561 142 Q N 6.056 125.582 119.800 -0.455 0.000 2.320 142 Q HA 0.085 4.423 4.340 -0.004 0.000 0.268 142 Q C -0.088 175.717 176.000 -0.325 0.000 1.023 142 Q CA -0.556 55.075 55.803 -0.286 0.000 0.744 142 Q CB 1.126 29.775 28.738 -0.149 0.000 1.246 142 Q HN 0.897 nan 8.270 nan 0.000 0.462 143 Y N 0.581 120.725 120.300 -0.260 0.000 2.241 143 Y HA -0.225 4.324 4.550 -0.003 0.000 0.286 143 Y C 0.990 176.486 175.900 -0.674 0.000 1.166 143 Y CA 1.537 59.284 58.100 -0.588 0.000 1.203 143 Y CB 0.082 38.056 38.460 -0.811 0.000 0.977 143 Y HN 0.570 nan 8.280 nan 0.000 0.529 144 Y N -1.075 119.234 120.300 0.015 0.000 2.625 144 Y HA 0.277 4.825 4.550 -0.003 0.000 0.285 144 Y C 1.049 176.957 175.900 0.013 0.000 1.168 144 Y CA -1.154 56.946 58.100 -0.000 0.000 1.250 144 Y CB -0.436 38.035 38.460 0.018 0.000 1.130 144 Y HN -0.210 nan 8.280 nan 0.000 0.526 145 S N 0.466 116.223 115.700 0.095 0.000 2.558 145 S HA -0.061 4.407 4.470 -0.004 0.000 0.291 145 S C 1.578 176.255 174.600 0.128 0.000 1.306 145 S CA -0.347 57.892 58.200 0.064 0.000 1.056 145 S CB 0.268 63.458 63.200 -0.017 0.000 0.836 145 S HN 0.413 nan 8.310 nan 0.000 0.504 146 I N 4.592 125.217 120.570 0.092 0.000 2.623 146 I HA -0.106 4.062 4.170 -0.004 0.000 0.261 146 I C 1.622 177.881 176.117 0.237 0.000 1.204 146 I CA 1.489 62.869 61.300 0.133 0.000 1.444 146 I CB -0.176 37.865 38.000 0.068 0.000 1.094 146 I HN 0.669 nan 8.210 nan 0.000 0.451 147 M N -0.999 118.680 119.600 0.131 0.000 2.495 147 M HA 0.101 4.579 4.480 -0.004 0.000 0.237 147 M C 0.581 177.015 176.300 0.225 0.000 1.131 147 M CA 0.384 55.758 55.300 0.123 0.000 1.032 147 M CB -1.394 31.160 32.600 -0.076 0.000 1.513 147 M HN 0.085 nan 8.290 nan 0.000 0.488 148 H N -0.069 119.098 119.070 0.161 0.000 2.467 148 H HA 0.299 4.853 4.556 -0.004 0.000 0.331 148 H C -1.036 174.399 175.328 0.179 0.000 1.120 148 H CA -0.207 55.975 56.048 0.222 0.000 1.270 148 H CB 1.018 30.865 29.762 0.141 0.000 1.466 148 H HN -0.045 nan 8.280 nan 0.000 0.504 149 Y N 0.731 121.088 120.300 0.095 0.000 2.458 149 Y HA 0.341 4.890 4.550 -0.003 0.000 0.322 149 Y C 1.259 177.166 175.900 0.012 0.000 1.259 149 Y CA -0.576 57.461 58.100 -0.105 0.000 1.302 149 Y CB 0.645 38.858 38.460 -0.412 0.000 1.314 149 Y HN 0.700 nan 8.280 nan 0.000 0.509 150 G N 0.169 109.021 108.800 0.087 0.000 2.588 150 G HA2 0.262 4.220 3.960 -0.004 0.000 0.281 150 G HA3 0.262 4.220 3.960 -0.004 0.000 0.281 150 G C 0.482 175.315 174.900 -0.112 0.000 1.236 150 G CA -0.599 44.491 45.100 -0.017 0.000 0.969 150 G HN 0.721 nan 8.290 nan 0.000 0.504 151 K N -1.688 118.538 120.400 -0.289 0.000 2.283 151 K HA -0.047 4.271 4.320 -0.004 0.000 0.202 151 K C 0.849 177.099 176.600 -0.583 0.000 1.048 151 K CA 1.417 57.425 56.287 -0.464 0.000 0.948 151 K CB -0.128 31.964 32.500 -0.680 0.000 0.742 151 K HN 0.451 nan 8.250 nan 0.000 0.458 152 Y N 1.578 121.644 120.300 -0.389 0.000 2.467 152 Y HA 0.287 4.835 4.550 -0.003 0.000 0.250 152 Y C 0.159 175.860 175.900 -0.333 0.000 1.155 152 Y CA -0.897 56.855 58.100 -0.581 0.000 1.249 152 Y CB 0.407 37.972 38.460 -1.493 0.000 1.146 152 Y HN -0.117 nan 8.280 nan 0.000 0.524 153 S N 1.834 117.475 115.700 -0.098 0.000 2.784 153 S HA -0.104 4.363 4.470 -0.004 0.000 0.322 153 S C -0.031 174.493 174.600 -0.127 0.000 1.234 153 S CA 0.355 58.381 58.200 -0.290 0.000 1.064 153 S CB -0.726 62.236 63.200 -0.397 0.000 0.787 153 S HN 0.457 nan 8.310 nan 0.000 0.506 154 F N 0.223 120.313 119.950 0.232 0.000 3.034 154 F HA -0.214 4.310 4.527 -0.004 0.000 0.286 154 F C 1.076 177.013 175.800 0.229 0.000 0.804 154 F CA 0.569 58.696 58.000 0.211 0.000 1.161 154 F CB -2.520 36.587 39.000 0.178 0.000 1.317 154 F HN 0.523 nan 8.300 nan 0.000 0.453 155 S N 1.091 116.975 115.700 0.307 0.000 2.576 155 S HA 0.442 4.910 4.470 -0.004 0.000 0.276 155 S C 1.656 176.386 174.600 0.217 0.000 1.339 155 S CA -0.199 58.135 58.200 0.224 0.000 1.039 155 S CB 0.606 63.889 63.200 0.138 0.000 0.902 155 S HN 0.385 nan 8.310 nan 0.000 0.516 156 I N 1.416 122.084 120.570 0.164 0.000 3.001 156 I HA 0.120 4.288 4.170 -0.004 0.000 0.268 156 I C 0.896 177.081 176.117 0.113 0.000 1.267 156 I CA 0.829 62.209 61.300 0.133 0.000 1.472 156 I CB -0.156 37.907 38.000 0.105 0.000 1.089 156 I HN 0.588 nan 8.210 nan 0.000 0.468 157 Q N 0.818 120.683 119.800 0.108 0.000 3.429 157 Q HA 0.184 4.522 4.340 -0.004 0.000 0.237 157 Q C -1.426 174.608 176.000 0.058 0.000 0.932 157 Q CA -0.611 55.239 55.803 0.079 0.000 0.731 157 Q CB 0.525 29.288 28.738 0.041 0.000 1.383 157 Q HN 0.455 nan 8.270 nan 0.000 0.446 158 W N 2.348 123.596 121.300 -0.087 0.000 2.295 158 W HA 0.244 4.902 4.660 -0.004 0.000 0.335 158 W C 1.395 177.644 176.519 -0.450 0.000 1.351 158 W CA 2.463 59.687 57.345 -0.202 0.000 1.273 158 W CB 0.584 29.970 29.460 -0.125 0.000 1.214 158 W HN 0.852 nan 8.180 nan 0.000 0.563 159 G N 1.863 109.874 108.800 -1.315 0.000 2.217 159 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.246 159 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.246 159 G C 0.260 174.701 174.900 -0.765 0.000 0.990 159 G CA 0.254 44.599 45.100 -1.258 0.000 0.627 159 G HN 0.654 nan 8.290 nan 0.000 0.522 160 V N 0.167 119.822 119.914 -0.431 0.000 2.948 160 V HA 0.435 4.553 4.120 -0.004 0.000 0.234 160 V C 1.106 177.222 176.094 0.037 0.000 1.205 160 V CA 0.823 63.059 62.300 -0.106 0.000 1.234 160 V CB 0.272 32.063 31.823 -0.054 0.000 1.020 160 V HN 0.225 nan 8.190 nan 0.000 0.491 161 L N 1.961 123.209 121.223 0.041 0.000 2.262 161 L HA 0.440 4.778 4.340 -0.004 0.000 0.288 161 L C -0.247 176.704 176.870 0.135 0.000 1.035 161 L CA -0.095 54.793 54.840 0.079 0.000 0.820 161 L CB 1.165 43.253 42.059 0.049 0.000 1.204 161 L HN 0.315 nan 8.230 nan 0.000 0.424 162 E N 0.994 121.234 120.200 0.068 0.000 2.331 162 E HA 0.121 4.469 4.350 -0.004 0.000 0.272 162 E C 0.557 177.101 176.600 -0.092 0.000 1.036 162 E CA -0.052 56.299 56.400 -0.082 0.000 0.864 162 E CB 1.411 30.979 29.700 -0.220 0.000 1.035 162 E HN 0.648 nan 8.360 nan 0.000 0.408 163 T N -0.645 113.835 114.554 -0.124 0.000 3.018 163 T HA 0.215 4.563 4.350 -0.004 0.000 0.246 163 T C 0.748 175.292 174.700 -0.260 0.000 1.026 163 T CA -0.022 61.983 62.100 -0.159 0.000 1.081 163 T CB 0.184 69.028 68.868 -0.041 0.000 0.970 163 T HN 0.265 nan 8.240 nan 0.000 0.475 164 I N 2.471 122.933 120.570 -0.179 0.000 2.389 164 I HA 0.554 4.722 4.170 -0.004 0.000 0.288 164 I C -1.231 174.823 176.117 -0.104 0.000 0.999 164 I CA -1.320 59.908 61.300 -0.120 0.000 1.129 164 I CB 2.308 40.322 38.000 0.022 0.000 1.288 164 I HN -0.089 nan 8.210 nan 0.000 0.444 165 V N 7.701 127.568 119.914 -0.078 0.000 2.444 165 V HA 0.393 4.511 4.120 -0.004 0.000 0.294 165 V C -2.183 173.893 176.094 -0.030 0.000 1.022 165 V CA -1.773 60.477 62.300 -0.082 0.000 0.850 165 V CB 1.701 33.471 31.823 -0.087 0.000 0.992 165 V HN 0.572 nan 8.190 nan 0.000 0.426 166 P HA 0.265 nan 4.420 nan 0.000 0.275 166 P C 0.483 177.749 177.300 -0.058 0.000 1.227 166 P CA -0.158 62.896 63.100 -0.075 0.000 0.781 166 P CB 1.599 33.035 31.700 -0.440 0.000 0.906 167 L N 0.536 121.778 121.223 0.033 0.000 2.375 167 L HA 0.040 4.378 4.340 -0.004 0.000 0.215 167 L C 1.491 178.353 176.870 -0.015 0.000 1.108 167 L CA 0.718 55.558 54.840 -0.000 0.000 0.830 167 L CB -0.382 41.675 42.059 -0.003 0.000 0.959 167 L HN 0.397 nan 8.230 nan 0.000 0.457 168 Q N 0.580 120.380 119.800 0.000 0.000 2.259 168 Q HA 0.144 4.481 4.340 -0.004 0.000 0.246 168 Q C -0.364 175.583 176.000 -0.088 0.000 0.920 168 Q CA -0.505 55.293 55.803 -0.008 0.000 0.895 168 Q CB 1.278 30.089 28.738 0.122 0.000 1.220 168 Q HN 0.061 nan 8.270 nan 0.000 0.439 169 N N -0.199 118.472 118.700 -0.049 0.000 2.492 169 N HA 0.177 4.915 4.740 -0.004 0.000 0.262 169 N C 0.547 176.019 175.510 -0.062 0.000 1.202 169 N CA 1.468 54.485 53.050 -0.054 0.000 0.926 169 N CB 0.383 38.853 38.487 -0.027 0.000 1.078 169 N HN 0.762 nan 8.380 nan 0.000 0.454 170 G N 2.259 111.019 108.800 -0.068 0.000 2.157 170 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.239 170 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.239 170 G C -0.218 174.654 174.900 -0.047 0.000 0.982 170 G CA -0.110 44.964 45.100 -0.042 0.000 0.650 170 G HN 0.500 nan 8.290 nan 0.000 0.527 171 I N 1.252 121.737 120.570 -0.142 0.000 2.365 171 I HA 0.464 4.631 4.170 -0.004 0.000 0.291 171 I C -0.344 175.702 176.117 -0.118 0.000 1.004 171 I CA -1.001 60.178 61.300 -0.202 0.000 1.311 171 I CB 1.396 38.987 38.000 -0.681 0.000 1.401 171 I HN 0.117 nan 8.210 nan 0.000 0.491 172 D N 6.696 127.126 120.400 0.050 0.000 2.454 172 D HA 0.352 4.990 4.640 -0.004 0.000 0.247 172 D C -0.566 175.783 176.300 0.081 0.000 1.129 172 D CA -0.377 53.628 54.000 0.007 0.000 0.877 172 D CB 0.715 41.511 40.800 -0.007 0.000 1.082 172 D HN 0.302 nan 8.370 nan 0.000 0.537 173 L N 3.803 124.999 121.223 -0.045 0.000 2.433 173 L HA 0.265 4.603 4.340 -0.004 0.000 0.275 173 L C 0.786 177.636 176.870 -0.033 0.000 1.128 173 L CA 0.019 54.842 54.840 -0.028 0.000 0.875 173 L CB 0.269 42.282 42.059 -0.076 0.000 1.171 173 L HN 0.459 nan 8.230 nan 0.000 0.463 174 T N -1.378 113.189 114.554 0.022 0.000 2.942 174 T HA 0.428 4.775 4.350 -0.004 0.000 0.289 174 T C -0.343 174.314 174.700 -0.070 0.000 1.044 174 T CA -1.116 60.950 62.100 -0.056 0.000 1.023 174 T CB 2.266 71.081 68.868 -0.088 0.000 1.123 174 T HN 0.253 nan 8.240 nan 0.000 0.512 175 D N 1.423 121.674 120.400 -0.249 0.000 2.354 175 D HA 0.269 4.907 4.640 -0.004 0.000 0.247 175 D C -1.416 174.673 176.300 -0.352 0.000 1.138 175 D CA -1.855 51.959 54.000 -0.310 0.000 0.958 175 D CB 1.306 41.764 40.800 -0.569 0.000 1.144 175 D HN 0.254 nan 8.370 nan 0.000 0.458 176 P HA -0.162 nan 4.420 nan 0.000 0.217 176 P C 1.154 178.417 177.300 -0.060 0.000 1.148 176 P CA 1.337 64.415 63.100 -0.036 0.000 0.828 176 P CB -0.128 31.594 31.700 0.037 0.000 0.783 177 Y N -1.817 118.472 120.300 -0.018 0.000 2.497 177 Y HA 0.008 4.556 4.550 -0.003 0.000 0.292 177 Y C 1.439 177.278 175.900 -0.101 0.000 1.137 177 Y CA 0.586 58.639 58.100 -0.079 0.000 1.285 177 Y CB -1.739 36.531 38.460 -0.316 0.000 0.991 177 Y HN -0.076 nan 8.280 nan 0.000 0.556 178 D N 0.262 120.482 120.400 -0.299 0.000 2.347 178 D HA -0.019 4.618 4.640 -0.004 0.000 0.213 178 D C 0.198 176.453 176.300 -0.076 0.000 0.985 178 D CA 0.540 54.455 54.000 -0.141 0.000 0.879 178 D CB 0.132 40.802 40.800 -0.217 0.000 0.919 178 D HN 0.255 nan 8.370 nan 0.000 0.526 179 K N 0.620 120.988 120.400 -0.053 0.000 2.205 179 K HA 0.368 4.686 4.320 -0.004 0.000 0.279 179 K C 0.701 177.302 176.600 0.002 0.000 1.027 179 K CA -0.252 56.025 56.287 -0.017 0.000 0.932 179 K CB 1.723 34.238 32.500 0.026 0.000 1.032 179 K HN -0.178 nan 8.250 nan 0.000 0.466 180 A N 3.589 126.381 122.820 -0.047 0.000 1.930 180 A HA -0.037 4.281 4.320 -0.004 0.000 0.215 180 A C 0.423 177.800 177.584 -0.345 0.000 1.176 180 A CA 1.162 53.069 52.037 -0.215 0.000 0.632 180 A CB -0.086 18.763 19.000 -0.251 0.000 0.819 180 A HN 0.714 nan 8.150 nan 0.000 0.445 181 H N -2.064 117.083 119.070 0.127 0.000 2.990 181 H HA 0.411 4.964 4.556 -0.004 0.000 0.343 181 H C -0.410 174.967 175.328 0.082 0.000 1.270 181 H CA -0.588 55.546 56.048 0.143 0.000 1.118 181 H CB 0.947 30.762 29.762 0.089 0.000 1.861 181 H HN 0.426 nan 8.280 nan 0.000 0.544 182 M N 0.925 120.643 119.600 0.197 0.000 2.241 182 M HA 0.381 4.859 4.480 -0.004 0.000 0.335 182 M C -0.628 175.719 176.300 0.079 0.000 1.122 182 M CA -0.382 54.973 55.300 0.092 0.000 1.164 182 M CB 0.712 33.328 32.600 0.027 0.000 1.459 182 M HN 0.252 nan 8.290 nan 0.000 0.461 183 L N 1.979 123.229 121.223 0.045 0.000 2.452 183 L HA 0.039 4.377 4.340 -0.004 0.000 0.267 183 L C 1.451 178.323 176.870 0.004 0.000 1.188 183 L CA -0.236 54.625 54.840 0.034 0.000 0.821 183 L CB 0.583 42.662 42.059 0.032 0.000 1.102 183 L HN 0.885 nan 8.230 nan 0.000 0.470 184 Q N 1.093 120.895 119.800 0.004 0.000 2.152 184 Q HA -0.196 4.142 4.340 -0.004 0.000 0.206 184 Q C 1.853 177.844 176.000 -0.016 0.000 0.985 184 Q CA 2.587 58.386 55.803 -0.007 0.000 0.863 184 Q CB -0.231 28.505 28.738 -0.002 0.000 0.904 184 Q HN 0.877 nan 8.270 nan 0.000 0.422 185 T N -2.482 112.062 114.554 -0.017 0.000 2.995 185 T HA -0.078 4.270 4.350 -0.004 0.000 0.269 185 T C 1.176 175.836 174.700 -0.067 0.000 1.091 185 T CA 1.079 63.162 62.100 -0.029 0.000 1.128 185 T CB -0.195 68.658 68.868 -0.026 0.000 0.891 185 T HN 0.190 nan 8.240 nan 0.000 0.492 186 D N 1.999 122.346 120.400 -0.088 0.000 2.103 186 D HA 0.091 4.729 4.640 -0.004 0.000 0.199 186 D C 2.534 178.720 176.300 -0.190 0.000 0.978 186 D CA 1.409 55.305 54.000 -0.173 0.000 0.829 186 D CB -0.616 40.099 40.800 -0.143 0.000 0.981 186 D HN 0.531 nan 8.370 nan 0.000 0.464 187 A N 1.485 124.243 122.820 -0.102 0.000 1.908 187 A HA -0.221 4.097 4.320 -0.004 0.000 0.218 187 A C 1.983 179.543 177.584 -0.040 0.000 1.181 187 A CA 1.521 53.517 52.037 -0.068 0.000 0.627 187 A CB -0.544 18.437 19.000 -0.033 0.000 0.818 187 A HN 0.119 nan 8.150 nan 0.000 0.445 188 N N -0.056 118.628 118.700 -0.026 0.000 2.104 188 N HA -0.173 4.565 4.740 -0.004 0.000 0.190 188 N C 1.888 177.420 175.510 0.037 0.000 1.024 188 N CA 1.662 54.717 53.050 0.009 0.000 0.853 188 N CB -0.506 37.987 38.487 0.011 0.000 1.008 188 N HN 0.685 nan 8.380 nan 0.000 0.424 189 Q N 0.233 120.033 119.800 -0.000 0.000 2.084 189 Q HA -0.004 4.333 4.340 -0.004 0.000 0.202 189 Q C 2.153 178.295 176.000 0.236 0.000 0.978 189 Q CA 0.875 56.729 55.803 0.085 0.000 0.844 189 Q CB -0.079 28.631 28.738 -0.047 0.000 0.898 189 Q HN 0.407 nan 8.270 nan 0.000 0.426 190 I N 1.133 121.739 120.570 0.059 0.000 2.179 190 I HA -0.298 3.870 4.170 -0.004 0.000 0.242 190 I C 1.863 178.160 176.117 0.299 0.000 1.088 190 I CA 0.875 62.335 61.300 0.267 0.000 1.357 190 I CB -0.374 37.651 38.000 0.042 0.000 1.051 190 I HN 0.233 nan 8.210 nan 0.000 0.409 191 N N 1.093 119.888 118.700 0.158 0.000 2.166 191 N HA -0.153 4.585 4.740 -0.004 0.000 0.186 191 N C 1.561 177.173 175.510 0.170 0.000 1.019 191 N CA 1.210 54.350 53.050 0.150 0.000 0.856 191 N CB -0.597 37.939 38.487 0.081 0.000 0.993 191 N HN 0.376 nan 8.380 nan 0.000 0.426 192 N N 1.149 119.944 118.700 0.158 0.000 2.120 192 N HA -0.110 4.628 4.740 -0.004 0.000 0.188 192 N C 1.818 177.413 175.510 0.142 0.000 1.024 192 N CA 0.410 53.541 53.050 0.136 0.000 0.852 192 N CB -0.582 37.981 38.487 0.127 0.000 1.003 192 N HN 0.174 nan 8.380 nan 0.000 0.424 193 L N -0.197 121.153 121.223 0.211 0.000 2.083 193 L HA -0.093 4.245 4.340 -0.004 0.000 0.209 193 L C 0.998 177.860 176.870 -0.013 0.000 1.083 193 L CA 1.604 56.513 54.840 0.116 0.000 0.752 193 L CB -0.521 41.655 42.059 0.195 0.000 0.899 193 L HN 0.144 nan 8.230 nan 0.000 0.433 194 Y N -0.786 119.569 120.300 0.091 0.000 2.532 194 Y HA 0.081 4.631 4.550 -0.001 0.000 0.283 194 Y C 2.155 178.083 175.900 0.046 0.000 1.181 194 Y CA 0.383 58.522 58.100 0.066 0.000 1.256 194 Y CB -0.634 37.871 38.460 0.074 0.000 1.112 194 Y HN 0.087 nan 8.280 nan 0.000 0.521 195 T N -0.222 114.398 114.554 0.110 0.000 2.699 195 T HA -0.265 4.082 4.350 -0.004 0.000 0.268 195 T C 1.640 176.371 174.700 0.052 0.000 1.036 195 T CA 2.205 64.352 62.100 0.078 0.000 1.147 195 T CB -0.226 68.674 68.868 0.054 0.000 0.862 195 T HN 0.558 nan 8.240 nan 0.000 0.446 196 N N -0.014 118.697 118.700 0.018 0.000 2.300 196 N HA -0.044 4.694 4.740 -0.004 0.000 0.179 196 N C 1.953 177.477 175.510 0.022 0.000 1.016 196 N CA 0.508 53.561 53.050 0.005 0.000 0.876 196 N CB 0.094 38.565 38.487 -0.027 0.000 0.979 196 N HN 0.240 nan 8.380 nan 0.000 0.432 197 E N 0.500 120.725 120.200 0.043 0.000 2.046 197 E HA -0.025 4.323 4.350 -0.004 0.000 0.190 197 E C 1.680 178.353 176.600 0.122 0.000 0.982 197 E CA 0.756 57.214 56.400 0.097 0.000 0.800 197 E CB -0.300 29.517 29.700 0.194 0.000 0.756 197 E HN 0.391 nan 8.360 nan 0.000 0.449 198 c N 0.629 119.316 118.600 0.143 0.000 2.618 198 c HA 0.170 4.738 4.570 -0.004 0.000 0.264 198 c C 0.749 174.877 174.090 0.064 0.000 1.334 198 c CA -0.026 56.363 56.329 0.100 0.000 1.731 198 c CB -0.785 41.784 42.510 0.100 0.000 1.852 198 c HN 0.231 nan 8.230 nan 0.000 0.566 199 S N 0.259 115.994 115.700 0.059 0.000 3.884 199 S HA -0.133 4.335 4.470 -0.004 0.000 0.374 199 S C -0.424 174.198 174.600 0.037 0.000 0.971 199 S CA 0.093 58.317 58.200 0.039 0.000 1.152 199 S CB -1.488 61.730 63.200 0.031 0.000 0.877 199 S HN 0.476 nan 8.310 nan 0.000 0.491 200 L N 0.000 121.249 121.223 0.043 0.000 2.949 200 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 200 L CA 0.000 54.864 54.840 0.040 0.000 0.813 200 L CB 0.000 42.089 42.059 0.050 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502