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 2zcy_1_O DATA FIRST_RESID 4 DATA SEQUENCE MTDRYSISLT SFSPSGTKGQ IDYALTAVKQ GVTSLGIKAT NGVVIATEKK DATA SEQUENCE SSSPLAMSET LSKVSLLTPD IGAVYSGMGP DYRVLVDKSR KVAHTSYKRY DATA SEQUENCE GEYPPTKLLV SEVAKIMQEA TQSGGVRPFG VSLLIAGHDE FNGFLYQVDP DATA SEQUENCE SGSYFPWKAT AIGKGSVAAK TFLEKRWNDE LELEDAIHIA LLTLKESXVE DATA SEQUENCE GEFNGDIELA IIGDGPRFRK LTSQEINDRL EAL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.313 176.300 0.021 0.000 1.140 4 M CA 0.000 55.311 55.300 0.019 0.000 0.988 4 M CB 0.000 32.609 32.600 0.016 0.000 1.302 5 T N 3.638 118.204 114.554 0.021 0.000 0.620 5 T HA -0.165 4.185 4.350 -0.000 0.000 0.765 5 T C -0.624 174.098 174.700 0.037 0.000 0.991 5 T CA 1.404 63.518 62.100 0.023 0.000 4.032 5 T CB -1.046 67.829 68.868 0.011 0.000 2.276 5 T HN 0.598 nan 8.240 nan 0.000 0.392 6 D N 3.013 123.448 120.400 0.059 0.000 2.660 6 D HA -0.086 4.554 4.640 -0.000 0.000 0.253 6 D C 1.371 177.715 176.300 0.073 0.000 1.256 6 D CA 0.345 54.410 54.000 0.108 0.000 0.914 6 D CB 0.441 41.298 40.800 0.096 0.000 1.137 6 D HN 0.516 nan 8.370 nan 0.000 0.542 7 R N 3.367 123.885 120.500 0.029 0.000 2.317 7 R HA -0.030 4.310 4.340 -0.000 0.000 0.208 7 R C 0.190 176.405 176.300 -0.142 0.000 0.914 7 R CA -0.069 55.978 56.100 -0.087 0.000 1.060 7 R CB 0.228 30.425 30.300 -0.171 0.000 1.015 7 R HN 0.459 nan 8.270 nan 0.000 0.498 8 Y N 2.392 122.687 120.300 -0.007 0.000 2.667 8 Y HA 0.044 4.594 4.550 -0.000 0.000 0.340 8 Y C 0.534 176.429 175.900 -0.008 0.000 1.303 8 Y CA -0.417 57.678 58.100 -0.008 0.000 1.769 8 Y CB -0.028 38.425 38.460 -0.012 0.000 1.804 8 Y HN -0.030 nan 8.280 nan 0.000 0.451 9 S N 1.341 117.086 115.700 0.075 0.000 2.541 9 S HA 0.782 5.252 4.470 -0.000 0.000 0.283 9 S C 0.209 174.836 174.600 0.045 0.000 1.196 9 S CA -0.412 57.819 58.200 0.052 0.000 1.062 9 S CB 2.017 65.231 63.200 0.023 0.000 1.009 9 S HN 0.403 nan 8.310 nan 0.000 0.502 10 I N -0.260 120.117 120.570 -0.322 0.000 1.259 10 I HA -0.002 4.168 4.170 -0.000 0.000 0.290 10 I C -0.484 175.270 176.117 -0.606 0.000 0.671 10 I CA -0.044 60.920 61.300 -0.560 0.000 3.125 10 I CB -1.250 36.175 38.000 -0.958 0.000 1.739 10 I HN 0.680 nan 8.210 nan 0.000 0.524 11 S N 1.076 116.796 115.700 0.032 0.000 2.533 11 S HA 0.696 5.166 4.470 -0.000 0.000 0.271 11 S C 0.070 174.681 174.600 0.017 0.000 1.143 11 S CA -0.479 57.730 58.200 0.015 0.000 0.891 11 S CB 2.459 65.656 63.200 -0.006 0.000 1.105 11 S HN 0.364 nan 8.310 nan 0.000 0.468 12 L N 1.386 122.609 121.223 0.001 0.000 2.640 12 L HA 0.205 4.545 4.340 -0.000 0.000 0.230 12 L C 0.910 177.761 176.870 -0.031 0.000 1.123 12 L CA 0.432 55.272 54.840 -0.000 0.000 0.900 12 L CB 0.204 42.255 42.059 -0.013 0.000 1.146 12 L HN 0.582 nan 8.230 nan 0.000 0.484 13 T N -1.659 112.857 114.554 -0.063 0.000 2.061 13 T HA 0.413 4.763 4.350 -0.000 0.000 0.190 13 T C 0.432 175.029 174.700 -0.171 0.000 0.781 13 T CA 0.494 62.522 62.100 -0.119 0.000 1.192 13 T CB 0.790 69.577 68.868 -0.134 0.000 2.891 13 T HN 0.369 nan 8.240 nan 0.000 0.450 14 S N 0.162 116.072 115.700 0.350 0.000 3.245 14 S HA -0.183 4.287 4.470 -0.000 0.000 0.631 14 S C -0.871 173.860 174.600 0.218 0.000 2.821 14 S CA 0.078 58.415 58.200 0.227 0.000 3.266 14 S CB -1.591 61.775 63.200 0.275 0.000 0.314 14 S HN 0.560 nan 8.310 nan 0.000 1.621 15 F N 1.479 121.425 119.950 -0.006 0.000 2.588 15 F HA 0.639 5.165 4.527 -0.000 0.000 0.314 15 F C 0.581 176.378 175.800 -0.005 0.000 1.134 15 F CA 0.094 58.089 58.000 -0.008 0.000 0.961 15 F CB 2.317 41.315 39.000 -0.002 0.000 1.239 15 F HN 0.977 nan 8.300 nan 0.000 0.448 16 S N 1.970 117.772 115.700 0.171 0.000 2.669 16 S HA 0.486 4.956 4.470 -0.000 0.000 0.270 16 S C -2.146 172.520 174.600 0.109 0.000 1.225 16 S CA -1.206 57.056 58.200 0.103 0.000 0.991 16 S CB 1.586 64.823 63.200 0.063 0.000 0.987 16 S HN 0.385 nan 8.310 nan 0.000 0.552 17 P HA -0.093 nan 4.420 nan 0.000 0.218 17 P C 1.403 178.731 177.300 0.046 0.000 1.146 17 P CA 1.415 64.546 63.100 0.053 0.000 0.813 17 P CB -0.131 31.593 31.700 0.041 0.000 0.778 18 S N -2.792 112.941 115.700 0.055 0.000 2.527 18 S HA 0.227 4.697 4.470 -0.000 0.000 0.222 18 S C 1.787 176.422 174.600 0.058 0.000 0.985 18 S CA 0.724 58.953 58.200 0.047 0.000 0.921 18 S CB -0.793 62.434 63.200 0.046 0.000 0.772 18 S HN 0.303 nan 8.310 nan 0.000 0.529 19 G N 1.848 110.705 108.800 0.094 0.000 3.079 19 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.214 19 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.214 19 G C 0.977 176.015 174.900 0.229 0.000 1.335 19 G CA 0.594 45.776 45.100 0.136 0.000 0.822 19 G HN 1.394 nan 8.290 nan 0.000 0.545 20 T N 1.007 115.514 114.554 -0.078 0.000 3.437 20 T HA -0.115 4.235 4.350 -0.000 0.000 0.275 20 T C 1.546 176.194 174.700 -0.086 0.000 1.230 20 T CA 2.132 64.197 62.100 -0.057 0.000 2.162 20 T CB -1.033 67.819 68.868 -0.027 0.000 0.785 20 T HN 1.045 nan 8.240 nan 0.000 0.555 21 K N 0.125 120.552 120.400 0.044 0.000 3.206 21 K HA -0.369 3.951 4.320 -0.000 0.000 0.193 21 K C 2.386 179.007 176.600 0.036 0.000 0.835 21 K CA 2.129 58.438 56.287 0.035 0.000 0.815 21 K CB -1.947 30.570 32.500 0.028 0.000 1.707 21 K HN 0.604 nan 8.250 nan 0.000 0.581 22 G N 1.121 109.722 108.800 -0.332 0.000 2.830 22 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.230 22 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.230 22 G C 1.280 175.615 174.900 -0.941 0.000 1.172 22 G CA 1.753 46.434 45.100 -0.698 0.000 0.764 22 G HN 0.352 nan 8.290 nan 0.000 0.640 23 Q N 0.198 119.717 119.800 -0.468 0.000 2.152 23 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 23 Q C 2.809 178.723 176.000 -0.144 0.000 0.985 23 Q CA 1.326 57.005 55.803 -0.207 0.000 0.863 23 Q CB -0.351 28.336 28.738 -0.084 0.000 0.904 23 Q HN 0.721 nan 8.270 nan 0.000 0.422 24 I N 0.667 121.139 120.570 -0.164 0.000 2.286 24 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 24 I C 1.678 177.765 176.117 -0.051 0.000 1.104 24 I CA 0.952 62.212 61.300 -0.068 0.000 1.397 24 I CB -0.315 37.651 38.000 -0.057 0.000 1.072 24 I HN 0.060 nan 8.210 nan 0.000 0.417 25 D N 0.566 120.876 120.400 -0.150 0.000 2.092 25 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 25 D C 2.144 178.495 176.300 0.086 0.000 0.994 25 D CA 1.637 55.597 54.000 -0.067 0.000 0.828 25 D CB -0.445 40.264 40.800 -0.153 0.000 0.963 25 D HN 0.271 nan 8.370 nan 0.000 0.450 26 Y N 1.244 121.560 120.300 0.027 0.000 2.165 26 Y HA -0.080 4.470 4.550 -0.000 0.000 0.286 26 Y C 2.543 178.464 175.900 0.035 0.000 1.155 26 Y CA 0.297 58.413 58.100 0.026 0.000 1.164 26 Y CB -1.373 37.096 38.460 0.015 0.000 0.978 26 Y HN -0.077 nan 8.280 nan 0.000 0.513 27 A N 0.346 123.279 122.820 0.187 0.000 1.883 27 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 27 A C 2.436 180.099 177.584 0.132 0.000 1.186 27 A CA 1.796 53.916 52.037 0.138 0.000 0.624 27 A CB -1.241 17.825 19.000 0.110 0.000 0.822 27 A HN 0.462 nan 8.150 nan 0.000 0.444 28 L N -0.809 120.487 121.223 0.121 0.000 2.042 28 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 28 L C 2.842 179.777 176.870 0.108 0.000 1.076 28 L CA 1.852 56.760 54.840 0.114 0.000 0.749 28 L CB -0.779 41.342 42.059 0.104 0.000 0.893 28 L HN 0.388 nan 8.230 nan 0.000 0.432 29 T N -0.312 114.315 114.554 0.122 0.000 2.684 29 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 29 T C 1.952 176.701 174.700 0.082 0.000 1.036 29 T CA 1.406 63.568 62.100 0.102 0.000 1.148 29 T CB -0.278 68.662 68.868 0.120 0.000 0.863 29 T HN 0.487 nan 8.240 nan 0.000 0.436 30 A N 0.917 123.794 122.820 0.094 0.000 1.978 30 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 30 A C 2.557 180.191 177.584 0.083 0.000 1.170 30 A CA 1.491 53.578 52.037 0.082 0.000 0.636 30 A CB -0.918 18.138 19.000 0.095 0.000 0.810 30 A HN 0.399 nan 8.150 nan 0.000 0.448 31 V N 0.210 120.180 119.914 0.094 0.000 2.358 31 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 31 V C 2.473 178.597 176.094 0.051 0.000 1.047 31 V CA 1.989 64.341 62.300 0.087 0.000 1.035 31 V CB -0.665 31.220 31.823 0.103 0.000 0.658 31 V HN 0.413 nan 8.190 nan 0.000 0.452 32 K N 0.266 120.696 120.400 0.049 0.000 2.044 32 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 32 K C 2.222 178.831 176.600 0.015 0.000 1.049 32 K CA 1.457 57.760 56.287 0.028 0.000 0.927 32 K CB -0.452 32.068 32.500 0.033 0.000 0.713 32 K HN 0.509 nan 8.250 nan 0.000 0.443 33 Q N -0.026 119.788 119.800 0.023 0.000 2.291 33 Q HA -0.037 4.303 4.340 -0.000 0.000 0.206 33 Q C 1.217 177.220 176.000 0.006 0.000 0.976 33 Q CA 0.625 56.436 55.803 0.014 0.000 0.875 33 Q CB -0.734 28.017 28.738 0.022 0.000 0.927 33 Q HN 0.234 nan 8.270 nan 0.000 0.450 34 G N 0.745 109.548 108.800 0.006 0.000 2.636 34 G HA2 0.271 4.231 3.960 -0.000 0.000 0.246 34 G HA3 0.271 4.231 3.960 -0.000 0.000 0.246 34 G C -0.121 174.743 174.900 -0.061 0.000 1.216 34 G CA -0.573 44.515 45.100 -0.020 0.000 0.854 34 G HN 0.045 nan 8.290 nan 0.000 0.572 35 V N 0.804 120.659 119.914 -0.099 0.000 2.655 35 V HA 0.067 4.187 4.120 -0.000 0.000 0.300 35 V C 1.185 177.196 176.094 -0.137 0.000 1.044 35 V CA -0.133 62.103 62.300 -0.108 0.000 1.095 35 V CB 0.805 32.556 31.823 -0.119 0.000 0.952 35 V HN 0.810 nan 8.190 nan 0.000 0.485 36 T N 4.624 119.122 114.554 -0.094 0.000 2.946 36 T HA 0.304 4.654 4.350 -0.000 0.000 0.311 36 T C 0.230 174.863 174.700 -0.111 0.000 1.063 36 T CA 0.151 62.198 62.100 -0.089 0.000 1.139 36 T CB 0.314 69.149 68.868 -0.054 0.000 0.994 36 T HN 1.048 nan 8.240 nan 0.000 0.547 37 S N 1.878 117.511 115.700 -0.113 0.000 2.541 37 S HA 0.769 5.239 4.470 -0.000 0.000 0.271 37 S C -1.193 173.357 174.600 -0.082 0.000 1.133 37 S CA -1.180 56.954 58.200 -0.110 0.000 0.876 37 S CB 1.314 64.411 63.200 -0.173 0.000 1.105 37 S HN 0.685 nan 8.310 nan 0.000 0.470 38 L N -1.214 119.974 121.223 -0.058 0.000 2.397 38 L HA 1.112 5.452 4.340 -0.000 0.000 0.251 38 L C -0.176 176.671 176.870 -0.037 0.000 1.064 38 L CA -0.734 54.068 54.840 -0.063 0.000 0.859 38 L CB 1.029 43.058 42.059 -0.051 0.000 1.468 38 L HN 1.092 nan 8.230 nan 0.000 0.411 39 G N 0.122 108.891 108.800 -0.052 0.000 2.682 39 G HA2 0.789 4.749 3.960 -0.000 0.000 0.300 39 G HA3 0.789 4.749 3.960 -0.000 0.000 0.300 39 G C -1.619 173.273 174.900 -0.012 0.000 1.391 39 G CA -0.594 44.500 45.100 -0.010 0.000 0.990 39 G HN 0.667 nan 8.290 nan 0.000 0.501 40 I N 0.821 121.409 120.570 0.029 0.000 2.571 40 I HA 0.369 4.539 4.170 -0.000 0.000 0.289 40 I C -0.456 175.724 176.117 0.105 0.000 1.115 40 I CA -0.825 60.517 61.300 0.071 0.000 1.045 40 I CB 2.715 40.773 38.000 0.097 0.000 1.238 40 I HN 0.396 nan 8.210 nan 0.000 0.424 41 K N 5.299 125.799 120.400 0.167 0.000 2.213 41 K HA 0.805 5.125 4.320 -0.000 0.000 0.270 41 K C -0.570 176.196 176.600 0.277 0.000 1.002 41 K CA -0.211 56.182 56.287 0.177 0.000 0.868 41 K CB 1.571 34.174 32.500 0.172 0.000 1.093 41 K HN 0.768 nan 8.250 nan 0.000 0.454 42 A N 1.962 124.827 122.820 0.075 0.000 2.326 42 A HA 0.289 4.609 4.320 -0.000 0.000 0.303 42 A C 0.979 178.560 177.584 -0.003 0.000 1.164 42 A CA -0.161 51.885 52.037 0.016 0.000 0.929 42 A CB 0.455 19.404 19.000 -0.085 0.000 1.363 42 A HN 0.867 nan 8.150 nan 0.000 0.498 43 T N -1.809 112.729 114.554 -0.027 0.000 3.055 43 T HA -0.032 4.318 4.350 -0.000 0.000 0.265 43 T C 0.465 175.189 174.700 0.039 0.000 1.111 43 T CA 1.137 63.257 62.100 0.033 0.000 1.118 43 T CB -0.371 68.503 68.868 0.011 0.000 0.909 43 T HN 0.758 nan 8.240 nan 0.000 0.501 44 N N 0.500 119.124 118.700 -0.127 0.000 2.536 44 N HA 0.426 5.166 4.740 -0.000 0.000 0.286 44 N C 0.177 175.266 175.510 -0.701 0.000 1.577 44 N CA -0.109 52.846 53.050 -0.160 0.000 0.883 44 N CB 0.826 39.299 38.487 -0.024 0.000 1.390 44 N HN 0.572 nan 8.380 nan 0.000 0.491 45 G N -0.739 107.282 108.800 -1.299 0.000 2.321 45 G HA2 0.391 4.351 3.960 -0.000 0.000 0.298 45 G HA3 0.391 4.351 3.960 -0.000 0.000 0.298 45 G C -2.307 172.198 174.900 -0.659 0.000 1.385 45 G CA -0.495 43.864 45.100 -1.235 0.000 0.856 45 G HN 0.092 nan 8.290 nan 0.000 0.584 46 V N -0.747 118.972 119.914 -0.325 0.000 3.007 46 V HA 0.856 4.976 4.120 -0.000 0.000 0.311 46 V C -0.644 175.425 176.094 -0.042 0.000 1.120 46 V CA -0.839 61.414 62.300 -0.079 0.000 0.980 46 V CB 1.822 33.689 31.823 0.073 0.000 1.033 46 V HN 1.415 nan 8.190 nan 0.000 0.429 47 V N 5.395 125.305 119.914 -0.006 0.000 2.789 47 V HA 0.763 4.883 4.120 -0.000 0.000 0.311 47 V C -1.119 174.984 176.094 0.015 0.000 1.073 47 V CA -0.503 61.790 62.300 -0.012 0.000 0.921 47 V CB 1.869 33.681 31.823 -0.019 0.000 1.009 47 V HN 0.834 nan 8.190 nan 0.000 0.426 48 I N 4.211 124.788 120.570 0.012 0.000 2.582 48 I HA 1.034 5.204 4.170 -0.000 0.000 0.292 48 I C -0.509 175.613 176.117 0.009 0.000 1.066 48 I CA -0.670 60.648 61.300 0.029 0.000 1.053 48 I CB 1.859 39.904 38.000 0.076 0.000 1.241 48 I HN 0.852 nan 8.210 nan 0.000 0.421 49 A N 3.438 126.257 122.820 -0.000 0.000 2.609 49 A HA 0.933 5.253 4.320 -0.000 0.000 0.291 49 A C -0.730 176.837 177.584 -0.029 0.000 1.096 49 A CA -0.492 51.537 52.037 -0.013 0.000 0.684 49 A CB 2.143 21.135 19.000 -0.012 0.000 1.282 49 A HN 0.883 nan 8.150 nan 0.000 0.412 50 T N -0.802 113.728 114.554 -0.040 0.000 2.711 50 T HA 0.496 4.846 4.350 -0.000 0.000 0.302 50 T C -1.743 172.930 174.700 -0.045 0.000 1.373 50 T CA -0.296 61.765 62.100 -0.066 0.000 1.000 50 T CB 1.496 70.283 68.868 -0.135 0.000 1.483 50 T HN 0.869 nan 8.240 nan 0.000 0.499 51 E N 1.319 121.491 120.200 -0.046 0.000 2.191 51 E HA 0.372 4.722 4.350 -0.000 0.000 0.278 51 E C -0.816 175.764 176.600 -0.034 0.000 0.972 51 E CA -0.607 55.782 56.400 -0.018 0.000 0.804 51 E CB 0.829 30.539 29.700 0.017 0.000 1.110 51 E HN 0.377 nan 8.360 nan 0.000 0.394 52 K N 4.109 124.496 120.400 -0.023 0.000 2.183 52 K HA 0.063 4.383 4.320 -0.000 0.000 0.272 52 K C -0.251 176.348 176.600 -0.001 0.000 1.113 52 K CA -0.267 56.013 56.287 -0.011 0.000 0.949 52 K CB 0.423 32.919 32.500 -0.007 0.000 1.365 52 K HN 0.182 nan 8.250 nan 0.000 0.420 53 K N 2.376 122.775 120.400 -0.003 0.000 2.449 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.237 53 K C -0.091 176.517 176.600 0.013 0.000 1.265 53 K CA -0.012 56.277 56.287 0.004 0.000 1.193 53 K CB -0.436 32.063 32.500 -0.003 0.000 1.515 53 K HN 0.261 nan 8.250 nan 0.000 0.259 54 S N 1.260 116.969 115.700 0.014 0.000 2.673 54 S HA -0.063 4.407 4.470 -0.000 0.000 0.308 54 S C 0.484 175.094 174.600 0.017 0.000 1.246 54 S CA 0.076 58.287 58.200 0.017 0.000 1.077 54 S CB 0.187 63.395 63.200 0.014 0.000 0.814 54 S HN 0.575 nan 8.310 nan 0.000 0.503 55 S N 3.617 119.329 115.700 0.020 0.000 2.710 55 S HA 0.303 4.773 4.470 -0.000 0.000 0.224 55 S C 0.030 174.639 174.600 0.015 0.000 0.948 55 S CA -0.002 58.209 58.200 0.019 0.000 0.949 55 S CB -0.269 62.945 63.200 0.023 0.000 0.778 55 S HN 0.718 nan 8.310 nan 0.000 0.498 56 S N 0.975 116.684 115.700 0.014 0.000 2.604 56 S HA 0.241 4.711 4.470 -0.000 0.000 0.296 56 S C -2.602 172.004 174.600 0.011 0.000 1.097 56 S CA -0.835 57.372 58.200 0.012 0.000 0.883 56 S CB 1.203 64.410 63.200 0.012 0.000 1.081 56 S HN -0.036 nan 8.310 nan 0.000 0.448 57 P HA 0.050 nan 4.420 nan 0.000 0.226 57 P C 1.178 178.483 177.300 0.008 0.000 1.153 57 P CA 0.600 63.705 63.100 0.008 0.000 0.777 57 P CB 0.079 31.783 31.700 0.007 0.000 0.794 58 L N -1.265 119.964 121.223 0.009 0.000 2.446 58 L HA 0.191 4.531 4.340 -0.000 0.000 0.219 58 L C 1.452 178.328 176.870 0.010 0.000 1.116 58 L CA -0.199 54.647 54.840 0.009 0.000 0.844 58 L CB -0.467 41.597 42.059 0.008 0.000 0.970 58 L HN -0.117 nan 8.230 nan 0.000 0.457 59 A N 0.727 123.554 122.820 0.012 0.000 2.371 59 A HA 0.447 4.767 4.320 -0.000 0.000 0.257 59 A C 0.112 177.704 177.584 0.014 0.000 1.089 59 A CA -0.145 51.901 52.037 0.015 0.000 0.794 59 A CB 0.227 19.238 19.000 0.018 0.000 1.029 59 A HN 0.197 nan 8.150 nan 0.000 0.488 60 M N 3.311 122.921 119.600 0.016 0.000 2.208 60 M HA 0.121 4.601 4.480 -0.000 0.000 0.352 60 M C 1.267 177.578 176.300 0.019 0.000 1.137 60 M CA -0.181 55.128 55.300 0.015 0.000 1.091 60 M CB 1.004 33.612 32.600 0.014 0.000 1.309 60 M HN 0.949 nan 8.290 nan 0.000 0.408 61 S N 1.101 116.812 115.700 0.018 0.000 2.441 61 S HA -0.214 4.256 4.470 -0.000 0.000 0.242 61 S C 1.149 175.764 174.600 0.025 0.000 1.018 61 S CA 1.705 59.917 58.200 0.021 0.000 0.988 61 S CB -0.361 62.847 63.200 0.014 0.000 0.778 61 S HN 0.721 nan 8.310 nan 0.000 0.498 62 E N 1.981 122.194 120.200 0.021 0.000 2.107 62 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 62 E C 2.215 178.835 176.600 0.033 0.000 0.982 62 E CA 1.322 57.737 56.400 0.025 0.000 0.809 62 E CB -1.148 28.563 29.700 0.018 0.000 0.756 62 E HN 0.855 nan 8.360 nan 0.000 0.459 63 T N -1.054 113.518 114.554 0.030 0.000 3.155 63 T HA -0.011 4.339 4.350 -0.000 0.000 0.264 63 T C 0.496 175.222 174.700 0.042 0.000 1.160 63 T CA 0.285 62.404 62.100 0.032 0.000 1.075 63 T CB -0.228 68.656 68.868 0.027 0.000 0.921 63 T HN 0.048 nan 8.240 nan 0.000 0.533 64 L N 0.972 122.225 121.223 0.051 0.000 2.441 64 L HA 0.517 4.857 4.340 -0.000 0.000 0.270 64 L C -1.152 175.770 176.870 0.086 0.000 0.973 64 L CA -0.529 54.352 54.840 0.069 0.000 0.842 64 L CB 2.120 44.220 42.059 0.068 0.000 1.239 64 L HN 0.046 nan 8.230 nan 0.000 0.406 65 S N 2.991 118.758 115.700 0.112 0.000 2.454 65 S HA 0.406 4.876 4.470 -0.000 0.000 0.306 65 S C 0.456 175.181 174.600 0.209 0.000 1.100 65 S CA -0.712 57.571 58.200 0.138 0.000 1.087 65 S CB 1.996 65.278 63.200 0.137 0.000 1.019 65 S HN 0.601 nan 8.310 nan 0.000 0.480 66 K N 1.033 121.546 120.400 0.187 0.000 2.352 66 K HA 0.194 4.514 4.320 -0.000 0.000 0.194 66 K C -0.279 176.451 176.600 0.218 0.000 1.038 66 K CA 0.360 56.771 56.287 0.206 0.000 1.023 66 K CB 0.437 32.983 32.500 0.077 0.000 0.840 66 K HN 0.326 nan 8.250 nan 0.000 0.519 67 V N 2.151 122.197 119.914 0.220 0.000 2.350 67 V HA 0.205 4.325 4.120 -0.000 0.000 0.276 67 V C -0.457 175.830 176.094 0.322 0.000 1.028 67 V CA -0.551 61.909 62.300 0.266 0.000 0.860 67 V CB 1.296 33.239 31.823 0.201 0.000 0.990 67 V HN 0.041 nan 8.190 nan 0.000 0.453 68 S N 5.169 121.064 115.700 0.326 0.000 2.513 68 S HA 0.642 5.112 4.470 -0.000 0.000 0.299 68 S C -0.522 174.022 174.600 -0.093 0.000 1.087 68 S CA -0.567 57.719 58.200 0.143 0.000 1.012 68 S CB 2.013 65.265 63.200 0.086 0.000 1.044 68 S HN 0.702 nan 8.310 nan 0.000 0.485 69 L N 4.272 125.242 121.223 -0.422 0.000 2.290 69 L HA 0.395 4.735 4.340 -0.000 0.000 0.284 69 L C 0.098 176.716 176.870 -0.420 0.000 1.078 69 L CA -0.382 53.916 54.840 -0.904 0.000 0.815 69 L CB 0.166 41.553 42.059 -1.121 0.000 1.162 69 L HN 0.765 nan 8.230 nan 0.000 0.435 70 L N 3.410 124.434 121.223 -0.331 0.000 2.269 70 L HA 0.191 4.531 4.340 -0.000 0.000 0.200 70 L C 0.942 177.704 176.870 -0.180 0.000 1.069 70 L CA 0.699 55.426 54.840 -0.189 0.000 0.804 70 L CB -0.181 41.803 42.059 -0.125 0.000 0.987 70 L HN 0.764 nan 8.230 nan 0.000 0.468 71 T N -4.762 109.639 114.554 -0.255 0.000 2.838 71 T HA 0.359 4.709 4.350 -0.000 0.000 0.292 71 T C -2.385 172.066 174.700 -0.414 0.000 1.113 71 T CA -1.675 60.188 62.100 -0.396 0.000 1.008 71 T CB 1.756 70.385 68.868 -0.398 0.000 1.259 71 T HN -0.224 nan 8.240 nan 0.000 0.520 72 P HA 0.122 nan 4.420 nan 0.000 0.236 72 P C -0.096 177.162 177.300 -0.071 0.000 1.172 72 P CA 0.837 63.783 63.100 -0.256 0.000 0.759 72 P CB 0.050 31.606 31.700 -0.239 0.000 0.843 73 D N -0.791 119.563 120.400 -0.076 0.000 2.540 73 D HA 0.284 4.924 4.640 -0.000 0.000 0.229 73 D C 0.439 176.816 176.300 0.129 0.000 1.250 73 D CA 0.044 54.095 54.000 0.085 0.000 0.817 73 D CB 0.981 41.843 40.800 0.103 0.000 1.060 73 D HN 0.257 nan 8.370 nan 0.000 0.508 74 I N 0.458 121.056 120.570 0.046 0.000 2.569 74 I HA 0.539 4.709 4.170 -0.000 0.000 0.290 74 I C 0.154 176.291 176.117 0.034 0.000 1.088 74 I CA -0.883 60.463 61.300 0.076 0.000 1.047 74 I CB 2.559 40.558 38.000 -0.001 0.000 1.237 74 I HN -0.188 nan 8.210 nan 0.000 0.421 75 G N 3.584 112.513 108.800 0.215 0.000 2.569 75 G HA2 0.900 4.860 3.960 -0.000 0.000 0.300 75 G HA3 0.900 4.860 3.960 -0.000 0.000 0.300 75 G C -1.660 173.377 174.900 0.228 0.000 1.269 75 G CA -0.678 44.574 45.100 0.253 0.000 0.959 75 G HN 0.785 nan 8.290 nan 0.000 0.478 76 A N -0.825 122.139 122.820 0.240 0.000 2.515 76 A HA 0.896 5.216 4.320 -0.000 0.000 0.296 76 A C -1.375 176.417 177.584 0.347 0.000 1.094 76 A CA -0.774 51.423 52.037 0.267 0.000 0.718 76 A CB 2.123 21.264 19.000 0.234 0.000 1.307 76 A HN 1.851 nan 8.150 nan 0.000 0.408 77 V N 0.974 121.066 119.914 0.296 0.000 3.178 77 V HA 0.824 4.944 4.120 -0.000 0.000 0.302 77 V C -1.714 174.451 176.094 0.119 0.000 1.262 77 V CA -0.423 61.975 62.300 0.163 0.000 1.030 77 V CB 2.333 34.201 31.823 0.075 0.000 1.074 77 V HN 1.682 nan 8.190 nan 0.000 0.438 78 Y N 1.513 121.634 120.300 -0.298 0.000 2.889 78 Y HA 0.917 5.467 4.550 -0.000 0.000 0.317 78 Y C -0.814 174.988 175.900 -0.163 0.000 1.414 78 Y CA -1.321 56.646 58.100 -0.222 0.000 1.091 78 Y CB 1.561 39.804 38.460 -0.361 0.000 1.358 78 Y HN 0.485 nan 8.280 nan 0.000 0.487 79 S N -0.001 115.521 115.700 -0.297 0.000 2.592 79 S HA 0.701 5.171 4.470 -0.000 0.000 0.275 79 S C -0.276 174.372 174.600 0.081 0.000 1.169 79 S CA -0.141 57.877 58.200 -0.304 0.000 0.958 79 S CB 1.094 64.203 63.200 -0.151 0.000 1.095 79 S HN 1.786 nan 8.310 nan 0.000 0.471 80 G N 2.810 111.676 108.800 0.111 0.000 2.250 80 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.189 80 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.189 80 G C -1.170 173.923 174.900 0.322 0.000 1.298 80 G CA -0.856 44.375 45.100 0.218 0.000 1.246 80 G HN 0.625 nan 8.290 nan 0.000 0.513 81 M N 2.745 122.507 119.600 0.269 0.000 2.264 81 M HA 0.376 4.856 4.480 -0.000 0.000 0.340 81 M C 1.771 178.149 176.300 0.130 0.000 1.420 81 M CA 0.553 55.971 55.300 0.196 0.000 1.254 81 M CB 0.865 33.547 32.600 0.136 0.000 1.575 81 M HN 0.852 nan 8.290 nan 0.000 0.452 82 G N 4.022 112.919 108.800 0.161 0.000 2.529 82 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 82 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 82 G C -1.028 173.860 174.900 -0.021 0.000 1.177 82 G CA 0.896 45.994 45.100 -0.004 0.000 0.773 82 G HN 0.507 nan 8.290 nan 0.000 0.573 83 P HA -0.027 nan 4.420 nan 0.000 0.215 83 P C 1.177 178.503 177.300 0.044 0.000 1.153 83 P CA 1.428 64.548 63.100 0.033 0.000 0.853 83 P CB 0.017 31.738 31.700 0.035 0.000 0.788 84 D N -1.968 118.482 120.400 0.083 0.000 2.104 84 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 84 D C 1.838 178.220 176.300 0.137 0.000 0.994 84 D CA 1.163 55.282 54.000 0.197 0.000 0.830 84 D CB -1.080 39.892 40.800 0.286 0.000 0.959 84 D HN 0.185 nan 8.370 nan 0.000 0.452 85 Y N 1.604 121.800 120.300 -0.173 0.000 2.128 85 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 85 Y C 2.443 178.209 175.900 -0.223 0.000 1.154 85 Y CA 1.984 59.884 58.100 -0.333 0.000 1.149 85 Y CB -0.213 37.699 38.460 -0.913 0.000 0.976 85 Y HN -0.181 nan 8.280 nan 0.000 0.505 86 R N 0.182 120.567 120.500 -0.191 0.000 2.094 86 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 86 R C 2.326 178.505 176.300 -0.202 0.000 1.137 86 R CA 2.764 58.737 56.100 -0.211 0.000 0.943 86 R CB -0.819 29.450 30.300 -0.052 0.000 0.850 86 R HN 0.473 nan 8.270 nan 0.000 0.433 87 V N -1.044 118.816 119.914 -0.089 0.000 2.626 87 V HA -0.136 3.984 4.120 -0.000 0.000 0.252 87 V C 2.116 178.149 176.094 -0.101 0.000 1.067 87 V CA 1.519 63.791 62.300 -0.047 0.000 1.081 87 V CB -0.540 31.315 31.823 0.054 0.000 0.686 87 V HN 0.286 nan 8.190 nan 0.000 0.468 88 L N -0.200 120.910 121.223 -0.188 0.000 2.093 88 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 88 L C 2.661 179.338 176.870 -0.321 0.000 1.085 88 L CA 1.430 56.082 54.840 -0.313 0.000 0.755 88 L CB -0.326 41.474 42.059 -0.433 0.000 0.904 88 L HN 0.271 nan 8.230 nan 0.000 0.435 89 V N -0.572 119.088 119.914 -0.424 0.000 2.427 89 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 89 V C 2.055 178.013 176.094 -0.227 0.000 1.051 89 V CA 1.728 63.796 62.300 -0.386 0.000 1.048 89 V CB -0.515 31.003 31.823 -0.509 0.000 0.666 89 V HN 0.440 nan 8.190 nan 0.000 0.456 90 D N 0.282 120.571 120.400 -0.185 0.000 2.097 90 D HA -0.142 4.497 4.640 -0.000 0.000 0.197 90 D C 2.258 178.498 176.300 -0.099 0.000 0.984 90 D CA 1.259 55.187 54.000 -0.121 0.000 0.826 90 D CB -0.164 40.581 40.800 -0.092 0.000 0.973 90 D HN 0.419 nan 8.370 nan 0.000 0.460 91 K N 0.583 120.924 120.400 -0.098 0.000 2.063 91 K HA -0.059 4.261 4.320 -0.000 0.000 0.208 91 K C 2.353 178.905 176.600 -0.079 0.000 1.048 91 K CA 0.995 57.237 56.287 -0.074 0.000 0.928 91 K CB -0.054 32.403 32.500 -0.073 0.000 0.713 91 K HN -0.078 nan 8.250 nan 0.000 0.442 92 S N 0.740 116.371 115.700 -0.116 0.000 2.368 92 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 92 S C 1.843 176.411 174.600 -0.053 0.000 1.030 92 S CA 1.183 59.322 58.200 -0.103 0.000 0.999 92 S CB -0.113 63.002 63.200 -0.142 0.000 0.844 92 S HN 0.274 nan 8.310 nan 0.000 0.459 93 R N 1.007 121.473 120.500 -0.057 0.000 2.092 93 R HA 0.016 4.356 4.340 -0.000 0.000 0.231 93 R C 2.411 178.746 176.300 0.059 0.000 1.119 93 R CA 1.121 57.219 56.100 -0.002 0.000 0.970 93 R CB -0.139 30.128 30.300 -0.055 0.000 0.864 93 R HN 0.298 nan 8.270 nan 0.000 0.440 94 K N 0.640 121.038 120.400 -0.002 0.000 2.062 94 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 94 K C 1.987 178.633 176.600 0.077 0.000 1.051 94 K CA 0.876 57.166 56.287 0.005 0.000 0.941 94 K CB -0.065 32.417 32.500 -0.030 0.000 0.719 94 K HN 0.022 nan 8.250 nan 0.000 0.440 95 V N 1.208 121.149 119.914 0.045 0.000 2.490 95 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 95 V C 2.081 178.230 176.094 0.093 0.000 1.061 95 V CA 2.041 64.370 62.300 0.049 0.000 1.064 95 V CB -0.382 31.443 31.823 0.004 0.000 0.670 95 V HN 0.465 nan 8.190 nan 0.000 0.461 96 A N -1.500 121.391 122.820 0.118 0.000 2.019 96 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 96 A C 1.844 179.513 177.584 0.143 0.000 1.164 96 A CA 2.088 54.202 52.037 0.128 0.000 0.644 96 A CB -0.643 18.445 19.000 0.146 0.000 0.805 96 A HN 0.769 nan 8.150 nan 0.000 0.449 97 H N -0.646 118.469 119.070 0.077 0.000 2.284 97 H HA -0.015 4.541 4.556 -0.000 0.000 0.314 97 H C 2.708 178.051 175.328 0.025 0.000 1.058 97 H CA 2.226 58.303 56.048 0.048 0.000 1.394 97 H CB -0.689 29.091 29.762 0.029 0.000 1.431 97 H HN 0.544 nan 8.280 nan 0.000 0.537 98 T N -1.689 112.958 114.554 0.156 0.000 2.778 98 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 98 T C 1.720 176.439 174.700 0.032 0.000 1.050 98 T CA 1.735 63.873 62.100 0.064 0.000 1.137 98 T CB -0.430 68.464 68.868 0.043 0.000 0.860 98 T HN 0.135 nan 8.240 nan 0.000 0.468 99 S N -0.843 114.897 115.700 0.067 0.000 2.554 99 S HA 0.403 4.873 4.470 -0.000 0.000 0.226 99 S C 0.229 174.915 174.600 0.143 0.000 0.980 99 S CA -0.612 57.628 58.200 0.067 0.000 0.939 99 S CB 0.018 63.264 63.200 0.077 0.000 0.832 99 S HN 0.672 nan 8.310 nan 0.000 0.486 100 Y N 0.677 120.967 120.300 -0.016 0.000 3.331 100 Y HA 0.297 4.847 4.550 -0.000 0.000 0.172 100 Y C 1.661 177.548 175.900 -0.022 0.000 0.942 100 Y CA 0.052 58.175 58.100 0.039 0.000 1.797 100 Y CB -0.150 38.351 38.460 0.067 0.000 1.426 100 Y HN -0.086 nan 8.280 nan 0.000 0.316 101 K N 1.031 121.499 120.400 0.113 0.000 2.113 101 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 101 K C 1.015 177.525 176.600 -0.149 0.000 1.047 101 K CA 1.595 57.812 56.287 -0.116 0.000 0.928 101 K CB -0.134 32.088 32.500 -0.464 0.000 0.716 101 K HN 0.240 nan 8.250 nan 0.000 0.446 102 R N 0.561 120.991 120.500 -0.117 0.000 2.526 102 R HA -0.055 4.285 4.340 -0.000 0.000 0.223 102 R C 0.418 176.601 176.300 -0.194 0.000 1.250 102 R CA -0.008 56.023 56.100 -0.115 0.000 1.227 102 R CB -0.367 29.897 30.300 -0.060 0.000 1.109 102 R HN 0.306 nan 8.270 nan 0.000 0.499 103 Y N 0.529 120.656 120.300 -0.288 0.000 2.551 103 Y HA -0.285 4.265 4.550 -0.000 0.000 0.253 103 Y C 1.972 177.774 175.900 -0.164 0.000 1.206 103 Y CA 1.292 59.238 58.100 -0.256 0.000 1.646 103 Y CB -0.918 37.304 38.460 -0.396 0.000 0.964 103 Y HN 0.468 nan 8.280 nan 0.000 0.652 104 G N 0.031 108.805 108.800 -0.045 0.000 2.160 104 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.251 104 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.251 104 G C -0.108 174.754 174.900 -0.063 0.000 1.008 104 G CA 0.445 45.507 45.100 -0.064 0.000 0.724 104 G HN 0.604 nan 8.290 nan 0.000 0.514 105 E N -1.165 119.022 120.200 -0.021 0.000 2.390 105 E HA 0.580 4.930 4.350 -0.000 0.000 0.277 105 E C -0.886 175.745 176.600 0.052 0.000 0.939 105 E CA -1.431 54.969 56.400 -0.000 0.000 0.769 105 E CB 1.087 30.855 29.700 0.113 0.000 1.251 105 E HN 0.100 nan 8.360 nan 0.000 0.450 106 Y N 1.512 121.865 120.300 0.089 0.000 2.480 106 Y HA 0.153 4.703 4.550 -0.000 0.000 0.338 106 Y C -1.640 174.173 175.900 -0.144 0.000 1.220 106 Y CA -1.261 56.836 58.100 -0.005 0.000 1.430 106 Y CB 0.205 38.633 38.460 -0.053 0.000 1.311 106 Y HN 0.346 nan 8.280 nan 0.000 0.575 107 P HA 0.069 nan 4.420 nan 0.000 0.271 107 P C -2.654 174.371 177.300 -0.458 0.000 1.218 107 P CA -1.353 61.144 63.100 -1.005 0.000 0.780 107 P CB 0.640 31.823 31.700 -0.861 0.000 0.901 108 P HA 0.043 nan 4.420 nan 0.000 0.275 108 P C 0.925 178.103 177.300 -0.203 0.000 1.228 108 P CA -0.009 62.962 63.100 -0.214 0.000 0.786 108 P CB 0.359 31.962 31.700 -0.161 0.000 0.927 109 T N 2.580 117.063 114.554 -0.117 0.000 2.594 109 T HA -0.271 4.079 4.350 -0.000 0.000 0.266 109 T C 1.674 176.203 174.700 -0.286 0.000 1.070 109 T CA 2.633 64.666 62.100 -0.112 0.000 1.166 109 T CB -0.779 68.121 68.868 0.053 0.000 0.862 109 T HN 0.622 nan 8.240 nan 0.000 0.436 110 K N 1.587 121.811 120.400 -0.293 0.000 2.074 110 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 110 K C 2.331 178.676 176.600 -0.426 0.000 1.048 110 K CA 1.568 57.549 56.287 -0.509 0.000 0.926 110 K CB -0.725 31.670 32.500 -0.175 0.000 0.713 110 K HN 0.310 nan 8.250 nan 0.000 0.444 111 L N 0.478 121.530 121.223 -0.285 0.000 2.056 111 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 111 L C 2.626 179.337 176.870 -0.265 0.000 1.078 111 L CA 0.446 55.143 54.840 -0.238 0.000 0.749 111 L CB -0.473 41.467 42.059 -0.197 0.000 0.901 111 L HN 0.185 nan 8.230 nan 0.000 0.433 112 L N -0.330 120.723 121.223 -0.283 0.000 2.046 112 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 112 L C 2.368 179.070 176.870 -0.280 0.000 1.077 112 L CA 1.624 56.325 54.840 -0.232 0.000 0.747 112 L CB -0.457 41.486 42.059 -0.194 0.000 0.896 112 L HN -0.087 nan 8.230 nan 0.000 0.432 113 V N -1.101 118.576 119.914 -0.395 0.000 2.407 113 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 113 V C 2.770 178.470 176.094 -0.658 0.000 1.055 113 V CA 1.834 63.821 62.300 -0.521 0.000 1.049 113 V CB -0.708 30.654 31.823 -0.769 0.000 0.662 113 V HN 0.613 nan 8.190 nan 0.000 0.455 114 S N -1.013 114.292 115.700 -0.658 0.000 2.382 114 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 114 S C 2.014 176.450 174.600 -0.274 0.000 1.027 114 S CA 1.393 59.268 58.200 -0.542 0.000 0.991 114 S CB -0.202 62.826 63.200 -0.287 0.000 0.823 114 S HN 0.618 nan 8.310 nan 0.000 0.469 115 E N 0.707 120.778 120.200 -0.216 0.000 2.047 115 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 115 E C 2.316 178.834 176.600 -0.136 0.000 0.987 115 E CA 1.117 57.441 56.400 -0.127 0.000 0.799 115 E CB -0.765 28.879 29.700 -0.093 0.000 0.752 115 E HN 0.423 nan 8.360 nan 0.000 0.449 116 V N 2.022 121.827 119.914 -0.181 0.000 2.287 116 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 116 V C 2.534 178.528 176.094 -0.167 0.000 1.053 116 V CA 1.942 64.133 62.300 -0.182 0.000 1.027 116 V CB -1.084 30.622 31.823 -0.195 0.000 0.646 116 V HN 0.244 nan 8.190 nan 0.000 0.447 117 A N -0.061 122.648 122.820 -0.184 0.000 1.892 117 A HA -0.339 3.981 4.320 -0.000 0.000 0.218 117 A C 2.369 179.938 177.584 -0.025 0.000 1.188 117 A CA 2.539 54.522 52.037 -0.091 0.000 0.631 117 A CB -0.606 18.344 19.000 -0.083 0.000 0.822 117 A HN 0.559 nan 8.150 nan 0.000 0.447 118 K N -0.355 120.026 120.400 -0.033 0.000 2.032 118 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 118 K C 1.892 178.499 176.600 0.012 0.000 1.048 118 K CA 1.783 58.072 56.287 0.004 0.000 0.927 118 K CB -0.365 32.134 32.500 -0.002 0.000 0.712 118 K HN 0.515 nan 8.250 nan 0.000 0.441 119 I N 0.835 121.395 120.570 -0.017 0.000 2.194 119 I HA -0.347 3.823 4.170 -0.000 0.000 0.246 119 I C 2.478 178.644 176.117 0.081 0.000 1.093 119 I CA 1.509 62.815 61.300 0.011 0.000 1.355 119 I CB -0.162 37.800 38.000 -0.062 0.000 1.046 119 I HN 0.316 nan 8.210 nan 0.000 0.413 120 M N -0.607 119.000 119.600 0.012 0.000 2.156 120 M HA -0.198 4.282 4.480 -0.000 0.000 0.264 120 M C 2.384 178.773 176.300 0.147 0.000 1.067 120 M CA 1.386 56.757 55.300 0.118 0.000 1.131 120 M CB -0.470 32.136 32.600 0.009 0.000 1.368 120 M HN 0.225 nan 8.290 nan 0.000 0.416 121 Q N 1.379 121.230 119.800 0.084 0.000 2.061 121 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 121 Q C 1.519 177.562 176.000 0.071 0.000 0.984 121 Q CA 1.946 57.792 55.803 0.072 0.000 0.846 121 Q CB -0.198 28.575 28.738 0.058 0.000 0.902 121 Q HN 0.590 nan 8.270 nan 0.000 0.421 122 E N -0.125 120.121 120.200 0.077 0.000 2.118 122 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 122 E C 1.572 178.210 176.600 0.064 0.000 0.992 122 E CA 1.020 57.459 56.400 0.065 0.000 0.804 122 E CB -0.147 29.592 29.700 0.064 0.000 0.741 122 E HN 0.432 nan 8.360 nan 0.000 0.458 123 A N 0.283 123.167 122.820 0.106 0.000 2.255 123 A HA -0.029 4.291 4.320 -0.000 0.000 0.206 123 A C 1.795 179.386 177.584 0.013 0.000 1.193 123 A CA 0.850 52.915 52.037 0.047 0.000 0.794 123 A CB -0.100 18.936 19.000 0.061 0.000 0.794 123 A HN 0.079 nan 8.150 nan 0.000 0.481 124 T N -1.785 112.785 114.554 0.027 0.000 3.001 124 T HA 0.133 4.483 4.350 -0.000 0.000 0.251 124 T C 1.568 176.247 174.700 -0.035 0.000 1.040 124 T CA 0.880 62.975 62.100 -0.008 0.000 0.985 124 T CB 0.228 69.101 68.868 0.008 0.000 1.011 124 T HN 0.652 nan 8.240 nan 0.000 0.509 125 Q N -0.296 119.497 119.800 -0.012 0.000 2.279 125 Q HA 0.296 4.636 4.340 -0.000 0.000 0.261 125 Q C 0.271 176.271 176.000 -0.000 0.000 0.796 125 Q CA -0.012 55.784 55.803 -0.013 0.000 0.971 125 Q CB 0.758 29.499 28.738 0.005 0.000 1.179 125 Q HN 0.196 nan 8.270 nan 0.000 0.505 126 S N 0.576 116.280 115.700 0.006 0.000 2.572 126 S HA 0.271 4.741 4.470 -0.000 0.000 0.267 126 S C 0.395 175.000 174.600 0.008 0.000 1.361 126 S CA 0.232 58.439 58.200 0.011 0.000 1.009 126 S CB 0.663 63.870 63.200 0.011 0.000 0.888 126 S HN 0.442 nan 8.310 nan 0.000 0.553 127 G N -0.510 108.302 108.800 0.020 0.000 2.503 127 G HA2 0.454 4.414 3.960 -0.000 0.000 0.257 127 G HA3 0.454 4.414 3.960 -0.000 0.000 0.257 127 G C 0.976 175.898 174.900 0.037 0.000 1.214 127 G CA -0.167 44.955 45.100 0.036 0.000 0.839 127 G HN 1.449 nan 8.290 nan 0.000 0.559 128 G N -1.263 107.578 108.800 0.068 0.000 2.258 128 G HA2 0.067 4.027 3.960 -0.000 0.000 0.274 128 G HA3 0.067 4.027 3.960 -0.000 0.000 0.274 128 G C 0.339 175.188 174.900 -0.085 0.000 1.021 128 G CA 1.242 46.359 45.100 0.027 0.000 0.798 128 G HN 2.032 nan 8.290 nan 0.000 0.507 129 V N -3.963 115.906 119.914 -0.076 0.000 3.160 129 V HA 0.997 5.117 4.120 -0.000 0.000 0.310 129 V C -0.124 175.902 176.094 -0.113 0.000 1.181 129 V CA -0.915 61.314 62.300 -0.119 0.000 1.047 129 V CB 1.850 33.599 31.823 -0.124 0.000 1.068 129 V HN 0.951 nan 8.190 nan 0.000 0.441 130 R N 0.567 120.979 120.500 -0.147 0.000 2.832 130 R HA 0.825 5.165 4.340 -0.000 0.000 0.271 130 R C -2.955 173.253 176.300 -0.154 0.000 0.996 130 R CA -1.859 54.171 56.100 -0.118 0.000 0.977 130 R CB 1.450 31.689 30.300 -0.102 0.000 1.168 130 R HN 0.508 nan 8.270 nan 0.000 0.482 131 P HA 0.041 nan 4.420 nan 0.000 0.271 131 P C -0.985 176.287 177.300 -0.046 0.000 1.244 131 P CA -0.149 62.938 63.100 -0.022 0.000 0.793 131 P CB 0.292 32.013 31.700 0.035 0.000 0.984 132 F N -0.198 119.766 119.950 0.023 0.000 2.443 132 F HA 0.320 4.847 4.527 -0.000 0.000 0.353 132 F C 1.760 177.593 175.800 0.055 0.000 1.101 132 F CA 0.418 58.438 58.000 0.033 0.000 1.226 132 F CB 0.189 39.208 39.000 0.033 0.000 1.140 132 F HN 0.269 nan 8.300 nan 0.000 0.557 133 G N 2.755 111.690 108.800 0.226 0.000 3.574 133 G HA2 0.433 4.393 3.960 -0.000 0.000 0.262 133 G HA3 0.433 4.393 3.960 -0.000 0.000 0.262 133 G C -0.663 174.364 174.900 0.212 0.000 1.231 133 G CA 0.074 45.282 45.100 0.180 0.000 1.608 133 G HN 0.590 nan 8.290 nan 0.000 0.628 134 V N -3.834 116.223 119.914 0.240 0.000 3.188 134 V HA 0.902 5.022 4.120 -0.000 0.000 0.305 134 V C -0.737 175.483 176.094 0.210 0.000 1.232 134 V CA -1.009 61.440 62.300 0.248 0.000 1.043 134 V CB 1.962 33.955 31.823 0.283 0.000 1.068 134 V HN -0.009 nan 8.190 nan 0.000 0.439 135 S N 1.770 117.599 115.700 0.214 0.000 2.538 135 S HA 0.853 5.323 4.470 -0.000 0.000 0.288 135 S C -0.794 173.928 174.600 0.203 0.000 1.108 135 S CA -0.618 57.692 58.200 0.184 0.000 0.971 135 S CB 1.331 64.628 63.200 0.163 0.000 1.041 135 S HN 0.770 nan 8.310 nan 0.000 0.483 136 L N 2.804 124.142 121.223 0.192 0.000 2.322 136 L HA 0.671 5.011 4.340 -0.000 0.000 0.269 136 L C -0.983 176.004 176.870 0.195 0.000 1.012 136 L CA -0.906 54.062 54.840 0.212 0.000 0.815 136 L CB 1.168 43.345 42.059 0.197 0.000 1.295 136 L HN 0.367 nan 8.230 nan 0.000 0.438 137 L N 3.459 124.796 121.223 0.189 0.000 2.377 137 L HA 0.469 4.809 4.340 -0.000 0.000 0.270 137 L C -0.864 176.127 176.870 0.202 0.000 0.991 137 L CA -0.443 54.508 54.840 0.185 0.000 0.851 137 L CB 1.691 43.820 42.059 0.117 0.000 1.218 137 L HN 0.374 nan 8.230 nan 0.000 0.420 138 I N 2.798 123.505 120.570 0.228 0.000 2.359 138 I HA 0.589 4.759 4.170 -0.000 0.000 0.294 138 I C 0.360 176.629 176.117 0.253 0.000 0.987 138 I CA -0.334 61.091 61.300 0.209 0.000 1.225 138 I CB 1.666 39.756 38.000 0.150 0.000 1.366 138 I HN 0.542 nan 8.210 nan 0.000 0.466 139 A N 4.534 127.495 122.820 0.233 0.000 2.359 139 A HA 0.906 5.226 4.320 -0.000 0.000 0.303 139 A C -0.072 177.671 177.584 0.265 0.000 1.066 139 A CA -0.284 51.903 52.037 0.250 0.000 0.730 139 A CB 1.711 20.838 19.000 0.212 0.000 1.211 139 A HN 0.910 nan 8.150 nan 0.000 0.439 140 G N 0.530 109.503 108.800 0.288 0.000 2.782 140 G HA2 0.642 4.602 3.960 -0.000 0.000 0.304 140 G HA3 0.642 4.602 3.960 -0.000 0.000 0.304 140 G C -1.619 173.478 174.900 0.329 0.000 1.315 140 G CA -0.346 44.919 45.100 0.275 0.000 0.791 140 G HN 1.141 nan 8.290 nan 0.000 0.519 141 H N 0.154 119.280 119.070 0.094 0.000 3.029 141 H HA 0.532 5.088 4.556 -0.000 0.000 0.358 141 H C -1.904 173.379 175.328 -0.076 0.000 1.129 141 H CA -0.332 55.672 56.048 -0.074 0.000 1.230 141 H CB 2.393 31.966 29.762 -0.316 0.000 1.827 141 H HN 0.751 nan 8.280 nan 0.000 0.530 142 D N 1.792 121.780 120.400 -0.686 0.000 2.645 142 D HA 0.127 4.767 4.640 -0.000 0.000 0.228 142 D C 0.801 176.764 176.300 -0.563 0.000 1.148 142 D CA -0.812 52.955 54.000 -0.389 0.000 0.860 142 D CB 1.812 42.529 40.800 -0.139 0.000 1.548 142 D HN 0.525 nan 8.370 nan 0.000 0.460 143 E N 0.126 120.214 120.200 -0.186 0.000 2.097 143 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 143 E C 0.599 177.047 176.600 -0.253 0.000 1.000 143 E CA 1.335 57.638 56.400 -0.161 0.000 0.804 143 E CB -0.058 29.621 29.700 -0.035 0.000 0.740 143 E HN 0.558 nan 8.360 nan 0.000 0.454 144 F N -0.172 119.696 119.950 -0.137 0.000 2.765 144 F HA 0.162 4.689 4.527 -0.000 0.000 0.302 144 F C 1.504 177.247 175.800 -0.096 0.000 1.111 144 F CA 0.235 58.180 58.000 -0.092 0.000 1.359 144 F CB 0.373 39.336 39.000 -0.061 0.000 1.097 144 F HN 0.010 nan 8.300 nan 0.000 0.577 145 N N -0.831 117.858 118.700 -0.019 0.000 2.143 145 N HA 0.205 4.945 4.740 -0.000 0.000 0.222 145 N C 1.339 176.790 175.510 -0.099 0.000 1.264 145 N CA 0.848 53.883 53.050 -0.025 0.000 0.897 145 N CB 1.128 39.623 38.487 0.012 0.000 1.092 145 N HN 0.288 nan 8.380 nan 0.000 0.516 146 G N 1.672 110.298 108.800 -0.290 0.000 2.550 146 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.277 146 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.277 146 G C -0.290 174.413 174.900 -0.328 0.000 1.190 146 G CA -0.025 44.877 45.100 -0.330 0.000 0.971 146 G HN 0.181 nan 8.290 nan 0.000 0.559 147 F N -0.426 119.626 119.950 0.170 0.000 2.410 147 F HA 0.834 5.361 4.527 -0.000 0.000 0.324 147 F C 0.512 176.392 175.800 0.133 0.000 1.093 147 F CA -0.359 57.757 58.000 0.194 0.000 1.028 147 F CB 1.648 40.766 39.000 0.196 0.000 1.309 147 F HN 0.595 nan 8.300 nan 0.000 0.499 148 L N 1.258 122.515 121.223 0.058 0.000 2.666 148 L HA 0.446 4.786 4.340 -0.000 0.000 0.259 148 L C -2.210 174.645 176.870 -0.025 0.000 0.919 148 L CA -0.603 54.306 54.840 0.115 0.000 0.927 148 L CB 1.121 43.253 42.059 0.121 0.000 1.423 148 L HN 0.510 nan 8.230 nan 0.000 0.426 149 Y N 2.334 122.775 120.300 0.234 0.000 2.545 149 Y HA 0.694 5.244 4.550 -0.000 0.000 0.348 149 Y C -0.484 175.608 175.900 0.321 0.000 1.002 149 Y CA -0.417 57.844 58.100 0.270 0.000 1.039 149 Y CB 2.266 40.815 38.460 0.149 0.000 1.271 149 Y HN 0.619 nan 8.280 nan 0.000 0.467 150 Q N 1.925 122.077 119.800 0.587 0.000 2.337 150 Q HA 0.723 5.063 4.340 -0.000 0.000 0.270 150 Q C -2.148 174.042 176.000 0.316 0.000 1.043 150 Q CA -0.792 55.306 55.803 0.492 0.000 0.794 150 Q CB 1.982 31.166 28.738 0.745 0.000 1.281 150 Q HN 0.594 nan 8.270 nan 0.000 0.446 151 V N 3.602 123.643 119.914 0.211 0.000 2.444 151 V HA 0.360 4.480 4.120 -0.000 0.000 0.294 151 V C -0.680 175.487 176.094 0.122 0.000 1.022 151 V CA -0.841 61.523 62.300 0.106 0.000 0.850 151 V CB 1.759 33.609 31.823 0.046 0.000 0.992 151 V HN 0.789 nan 8.190 nan 0.000 0.426 152 D N 5.274 125.734 120.400 0.099 0.000 2.332 152 D HA 0.402 5.042 4.640 -0.000 0.000 0.252 152 D C -1.716 174.654 176.300 0.117 0.000 1.050 152 D CA -1.981 52.106 54.000 0.145 0.000 0.970 152 D CB 1.738 42.657 40.800 0.200 0.000 1.141 152 D HN 0.183 nan 8.370 nan 0.000 0.485 153 P HA -0.143 nan 4.420 nan 0.000 0.222 153 P C 1.058 178.428 177.300 0.117 0.000 1.142 153 P CA 1.254 64.441 63.100 0.145 0.000 0.788 153 P CB 0.183 31.970 31.700 0.145 0.000 0.767 154 S N -2.318 113.440 115.700 0.096 0.000 2.436 154 S HA 0.144 4.614 4.470 -0.000 0.000 0.228 154 S C 1.775 176.415 174.600 0.066 0.000 1.014 154 S CA 0.929 59.172 58.200 0.071 0.000 0.950 154 S CB -1.006 62.239 63.200 0.075 0.000 0.784 154 S HN 0.272 nan 8.310 nan 0.000 0.504 155 G N 0.229 109.069 108.800 0.066 0.000 2.184 155 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.206 155 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.206 155 G C 0.081 175.021 174.900 0.067 0.000 0.995 155 G CA -0.031 45.107 45.100 0.065 0.000 0.651 155 G HN 0.608 nan 8.290 nan 0.000 0.511 156 S N 0.236 115.930 115.700 -0.009 0.000 2.580 156 S HA 0.702 5.172 4.470 -0.000 0.000 0.274 156 S C -0.272 174.091 174.600 -0.395 0.000 1.329 156 S CA 0.374 58.458 58.200 -0.194 0.000 1.036 156 S CB 0.702 63.817 63.200 -0.142 0.000 0.919 156 S HN 1.084 nan 8.310 nan 0.000 0.515 157 Y N -0.566 119.289 120.300 -0.741 0.000 2.571 157 Y HA 0.835 5.385 4.550 -0.000 0.000 0.341 157 Y C -1.492 173.898 175.900 -0.851 0.000 1.076 157 Y CA -1.856 55.761 58.100 -0.805 0.000 1.029 157 Y CB 0.854 39.163 38.460 -0.252 0.000 1.308 157 Y HN 0.491 nan 8.280 nan 0.000 0.461 158 F N 0.187 120.304 119.950 0.278 0.000 2.631 158 F HA 0.754 5.281 4.527 -0.000 0.000 0.308 158 F C -3.049 172.667 175.800 -0.141 0.000 1.097 158 F CA -2.785 55.202 58.000 -0.021 0.000 0.952 158 F CB 1.834 40.666 39.000 -0.280 0.000 1.307 158 F HN 0.278 nan 8.300 nan 0.000 0.450 159 P HA 0.308 nan 4.420 nan 0.000 0.288 159 P C -1.669 175.291 177.300 -0.567 0.000 1.267 159 P CA -0.213 62.538 63.100 -0.581 0.000 0.815 159 P CB 1.322 32.697 31.700 -0.542 0.000 0.989 160 W N 1.541 122.706 121.300 -0.226 0.000 2.950 160 W HA 0.420 5.080 4.660 -0.000 0.000 0.340 160 W C 1.349 177.714 176.519 -0.256 0.000 1.139 160 W CA -0.542 56.686 57.345 -0.196 0.000 1.188 160 W CB 2.204 31.587 29.460 -0.130 0.000 1.426 160 W HN 0.272 nan 8.180 nan 0.000 0.531 161 K N 1.530 121.875 120.400 -0.092 0.000 2.211 161 K HA 0.442 4.762 4.320 -0.000 0.000 0.201 161 K C 0.302 176.638 176.600 -0.439 0.000 1.052 161 K CA 0.735 56.745 56.287 -0.462 0.000 0.973 161 K CB 0.428 32.189 32.500 -1.231 0.000 0.766 161 K HN 0.356 nan 8.250 nan 0.000 0.466 162 A N 0.175 122.820 122.820 -0.291 0.000 2.590 162 A HA 0.536 4.856 4.320 -0.000 0.000 0.294 162 A C -0.956 176.452 177.584 -0.292 0.000 1.046 162 A CA -0.542 51.356 52.037 -0.233 0.000 0.684 162 A CB 1.764 20.595 19.000 -0.281 0.000 1.279 162 A HN -0.055 nan 8.150 nan 0.000 0.415 163 T N -0.969 113.363 114.554 -0.370 0.000 2.686 163 T HA 0.805 5.155 4.350 -0.000 0.000 0.308 163 T C -1.596 172.868 174.700 -0.392 0.000 1.667 163 T CA 0.536 62.260 62.100 -0.626 0.000 0.987 163 T CB 1.127 69.120 68.868 -1.458 0.000 1.652 163 T HN 2.556 nan 8.240 nan 0.000 0.496 164 A N 1.503 124.102 122.820 -0.369 0.000 2.572 164 A HA 0.926 5.246 4.320 -0.000 0.000 0.295 164 A C -1.081 176.387 177.584 -0.192 0.000 1.072 164 A CA -0.753 51.157 52.037 -0.212 0.000 0.691 164 A CB 1.097 20.017 19.000 -0.134 0.000 1.291 164 A HN 1.261 nan 8.150 nan 0.000 0.404 165 I N -1.728 118.767 120.570 -0.124 0.000 3.174 165 I HA 0.960 5.130 4.170 -0.000 0.000 0.313 165 I C 0.413 176.488 176.117 -0.070 0.000 1.155 165 I CA -0.436 60.816 61.300 -0.081 0.000 0.977 165 I CB 1.960 39.936 38.000 -0.041 0.000 1.248 165 I HN 2.004 nan 8.210 nan 0.000 0.453 166 G N 2.161 110.934 108.800 -0.045 0.000 2.548 166 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.208 166 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.208 166 G C 0.152 175.029 174.900 -0.038 0.000 1.308 166 G CA 0.125 45.197 45.100 -0.048 0.000 0.924 166 G HN 0.954 nan 8.290 nan 0.000 0.540 167 K N -0.073 120.304 120.400 -0.038 0.000 1.998 167 K HA -0.173 4.147 4.320 -0.000 0.000 0.228 167 K C 2.203 178.784 176.600 -0.031 0.000 1.053 167 K CA 2.207 58.475 56.287 -0.030 0.000 0.988 167 K CB -0.697 31.783 32.500 -0.033 0.000 0.735 167 K HN 0.982 nan 8.250 nan 0.000 0.448 168 G N 0.198 108.975 108.800 -0.038 0.000 3.782 168 G HA2 0.052 4.012 3.960 -0.000 0.000 0.288 168 G HA3 0.052 4.012 3.960 -0.000 0.000 0.288 168 G C 0.951 175.828 174.900 -0.039 0.000 1.300 168 G CA 0.262 45.340 45.100 -0.037 0.000 1.261 168 G HN 0.356 nan 8.290 nan 0.000 0.591 169 S N -0.386 115.287 115.700 -0.045 0.000 2.356 169 S HA -0.168 4.302 4.470 -0.000 0.000 0.223 169 S C 2.310 176.877 174.600 -0.056 0.000 1.032 169 S CA 1.412 59.575 58.200 -0.062 0.000 1.005 169 S CB -0.459 62.700 63.200 -0.069 0.000 0.867 169 S HN 0.129 nan 8.310 nan 0.000 0.449 170 V N 3.112 123.002 119.914 -0.039 0.000 2.255 170 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 170 V C 3.213 179.296 176.094 -0.018 0.000 1.051 170 V CA 1.871 64.153 62.300 -0.029 0.000 1.018 170 V CB -1.825 29.987 31.823 -0.018 0.000 0.641 170 V HN 0.689 nan 8.190 nan 0.000 0.445 171 A N 0.148 122.959 122.820 -0.015 0.000 1.877 171 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 171 A C 2.448 180.049 177.584 0.029 0.000 1.186 171 A CA 2.249 54.284 52.037 -0.003 0.000 0.620 171 A CB -0.961 18.024 19.000 -0.024 0.000 0.822 171 A HN 0.613 nan 8.150 nan 0.000 0.443 172 A N -0.214 122.616 122.820 0.016 0.000 1.902 172 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 172 A C 2.126 179.734 177.584 0.040 0.000 1.181 172 A CA 1.805 53.874 52.037 0.054 0.000 0.623 172 A CB -0.467 18.537 19.000 0.007 0.000 0.818 172 A HN 0.509 nan 8.150 nan 0.000 0.443 173 K N -0.960 119.422 120.400 -0.031 0.000 2.063 173 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 173 K C 2.149 178.737 176.600 -0.020 0.000 1.048 173 K CA 1.834 58.076 56.287 -0.075 0.000 0.928 173 K CB -0.570 31.859 32.500 -0.118 0.000 0.713 173 K HN 0.486 nan 8.250 nan 0.000 0.442 174 T N 1.171 115.738 114.554 0.022 0.000 2.708 174 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 174 T C 1.439 176.206 174.700 0.111 0.000 1.037 174 T CA 1.179 63.311 62.100 0.054 0.000 1.146 174 T CB -0.327 68.574 68.868 0.056 0.000 0.865 174 T HN 0.175 nan 8.240 nan 0.000 0.435 175 F N 1.357 121.294 119.950 -0.021 0.000 2.269 175 F HA 0.077 4.604 4.527 -0.000 0.000 0.301 175 F C 1.720 177.527 175.800 0.012 0.000 1.082 175 F CA 0.654 58.648 58.000 -0.010 0.000 1.360 175 F CB -0.479 38.506 39.000 -0.025 0.000 1.041 175 F HN 0.107 nan 8.300 nan 0.000 0.512 176 L N -0.484 120.665 121.223 -0.123 0.000 2.162 176 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 176 L C 2.244 179.072 176.870 -0.069 0.000 1.086 176 L CA 0.944 55.677 54.840 -0.178 0.000 0.778 176 L CB -0.609 41.388 42.059 -0.103 0.000 0.928 176 L HN 0.020 nan 8.230 nan 0.000 0.446 177 E N 0.282 120.466 120.200 -0.027 0.000 2.209 177 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 177 E C 2.001 178.627 176.600 0.043 0.000 0.993 177 E CA 1.016 57.432 56.400 0.026 0.000 0.819 177 E CB 0.084 29.797 29.700 0.023 0.000 0.745 177 E HN 0.429 nan 8.360 nan 0.000 0.477 178 K N 0.231 120.628 120.400 -0.006 0.000 2.021 178 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 178 K C 2.069 178.645 176.600 -0.039 0.000 1.047 178 K CA 0.577 56.861 56.287 -0.004 0.000 0.943 178 K CB 0.146 32.658 32.500 0.020 0.000 0.725 178 K HN -0.055 nan 8.250 nan 0.000 0.439 179 R N -0.150 120.256 120.500 -0.157 0.000 2.235 179 R HA -0.048 4.292 4.340 -0.000 0.000 0.213 179 R C 0.611 176.878 176.300 -0.055 0.000 1.059 179 R CA 0.328 56.330 56.100 -0.164 0.000 0.997 179 R CB -0.465 29.606 30.300 -0.383 0.000 0.884 179 R HN 0.214 nan 8.270 nan 0.000 0.462 180 W N 3.242 124.461 121.300 -0.135 0.000 2.202 180 W HA 0.110 4.770 4.660 -0.000 0.000 0.332 180 W C 0.001 176.492 176.519 -0.048 0.000 1.263 180 W CA 0.121 57.417 57.345 -0.082 0.000 1.223 180 W CB 0.582 30.004 29.460 -0.063 0.000 1.128 180 W HN 0.179 nan 8.180 nan 0.000 0.573 181 N N 1.309 119.391 118.700 -1.030 0.000 2.710 181 N HA 0.161 4.901 4.740 -0.000 0.000 0.257 181 N C -0.930 173.575 175.510 -1.674 0.000 1.327 181 N CA -0.745 51.755 53.050 -0.917 0.000 0.861 181 N CB 1.183 39.409 38.487 -0.434 0.000 1.532 181 N HN 0.301 nan 8.380 nan 0.000 0.499 182 D N -0.814 119.002 120.400 -0.974 0.000 2.400 182 D HA 0.040 4.680 4.640 -0.000 0.000 0.243 182 D C -0.250 175.849 176.300 -0.336 0.000 1.184 182 D CA 0.252 53.896 54.000 -0.592 0.000 0.853 182 D CB -0.166 40.588 40.800 -0.076 0.000 0.944 182 D HN 0.754 nan 8.370 nan 0.000 0.501 183 E N -0.443 119.518 120.200 -0.398 0.000 2.676 183 E HA 0.179 4.529 4.350 -0.000 0.000 0.225 183 E C 0.224 176.688 176.600 -0.226 0.000 0.944 183 E CA -0.394 55.867 56.400 -0.231 0.000 1.156 183 E CB 0.868 30.462 29.700 -0.176 0.000 1.117 183 E HN 0.258 nan 8.360 nan 0.000 0.523 184 L N 2.257 123.287 121.223 -0.322 0.000 2.490 184 L HA 0.048 4.388 4.340 -0.000 0.000 0.274 184 L C 0.782 177.564 176.870 -0.146 0.000 1.201 184 L CA 0.527 55.223 54.840 -0.240 0.000 0.869 184 L CB 0.269 42.152 42.059 -0.294 0.000 1.123 184 L HN 0.104 nan 8.230 nan 0.000 0.484 185 E N 2.019 122.152 120.200 -0.111 0.000 2.250 185 E HA 0.065 4.415 4.350 -0.000 0.000 0.269 185 E C 0.558 177.107 176.600 -0.085 0.000 1.018 185 E CA -0.685 55.663 56.400 -0.088 0.000 0.873 185 E CB 1.684 31.340 29.700 -0.073 0.000 1.134 185 E HN 0.457 nan 8.360 nan 0.000 0.403 186 L N 3.342 124.507 121.223 -0.098 0.000 2.021 186 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 186 L C 1.913 178.747 176.870 -0.059 0.000 1.074 186 L CA 2.008 56.788 54.840 -0.100 0.000 0.760 186 L CB -0.485 41.496 42.059 -0.129 0.000 0.889 186 L HN 0.579 nan 8.230 nan 0.000 0.433 187 E N -0.149 120.021 120.200 -0.050 0.000 2.130 187 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 187 E C 1.903 178.502 176.600 -0.001 0.000 0.998 187 E CA 1.456 57.839 56.400 -0.027 0.000 0.806 187 E CB -0.329 29.348 29.700 -0.038 0.000 0.738 187 E HN 0.624 nan 8.360 nan 0.000 0.459 188 D N 0.225 120.611 120.400 -0.023 0.000 2.097 188 D HA -0.112 4.528 4.640 -0.000 0.000 0.195 188 D C 1.853 178.178 176.300 0.042 0.000 0.989 188 D CA 1.529 55.527 54.000 -0.004 0.000 0.827 188 D CB -0.424 40.341 40.800 -0.058 0.000 0.966 188 D HN 0.172 nan 8.370 nan 0.000 0.456 189 A N 0.894 123.719 122.820 0.008 0.000 1.908 189 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 189 A C 2.389 179.999 177.584 0.044 0.000 1.181 189 A CA 0.994 53.050 52.037 0.031 0.000 0.627 189 A CB -0.796 18.219 19.000 0.024 0.000 0.818 189 A HN 0.213 nan 8.150 nan 0.000 0.445 190 I N -1.485 119.107 120.570 0.035 0.000 2.226 190 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 190 I C 2.513 178.677 176.117 0.077 0.000 1.100 190 I CA 1.905 63.227 61.300 0.037 0.000 1.374 190 I CB -0.525 37.487 38.000 0.020 0.000 1.057 190 I HN 0.532 nan 8.210 nan 0.000 0.413 191 H N 1.413 120.489 119.070 0.010 0.000 2.276 191 H HA -0.135 4.421 4.556 -0.000 0.000 0.301 191 H C 2.194 177.558 175.328 0.061 0.000 1.073 191 H CA 1.848 57.916 56.048 0.033 0.000 1.311 191 H CB 0.055 29.827 29.762 0.017 0.000 1.379 191 H HN 0.042 nan 8.280 nan 0.000 0.494 192 I N 0.912 121.532 120.570 0.084 0.000 2.194 192 I HA -0.298 3.872 4.170 -0.000 0.000 0.246 192 I C 2.661 178.797 176.117 0.033 0.000 1.093 192 I CA 1.369 62.679 61.300 0.017 0.000 1.355 192 I CB -1.784 36.210 38.000 -0.012 0.000 1.046 192 I HN 0.438 nan 8.210 nan 0.000 0.413 193 A N 1.509 124.353 122.820 0.039 0.000 1.849 193 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 193 A C 2.421 180.054 177.584 0.082 0.000 1.202 193 A CA 1.670 53.738 52.037 0.052 0.000 0.629 193 A CB -1.084 17.936 19.000 0.034 0.000 0.834 193 A HN 0.410 nan 8.150 nan 0.000 0.447 194 L N -0.667 120.592 121.223 0.061 0.000 2.079 194 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 194 L C 2.624 179.594 176.870 0.167 0.000 1.081 194 L CA 1.143 56.064 54.840 0.136 0.000 0.752 194 L CB -0.600 41.498 42.059 0.066 0.000 0.896 194 L HN 0.408 nan 8.230 nan 0.000 0.433 195 L N -1.025 120.226 121.223 0.047 0.000 2.027 195 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 195 L C 2.651 179.608 176.870 0.144 0.000 1.074 195 L CA 1.566 56.447 54.840 0.068 0.000 0.745 195 L CB -0.941 41.215 42.059 0.162 0.000 0.898 195 L HN 0.240 nan 8.230 nan 0.000 0.433 196 T N 0.330 115.088 114.554 0.340 0.000 2.720 196 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 196 T C 1.856 176.619 174.700 0.105 0.000 1.037 196 T CA 1.307 63.618 62.100 0.352 0.000 1.144 196 T CB -0.297 68.746 68.868 0.292 0.000 0.864 196 T HN 0.059 nan 8.240 nan 0.000 0.444 197 L N 1.396 122.688 121.223 0.115 0.000 2.083 197 L HA 0.024 4.364 4.340 -0.000 0.000 0.209 197 L C 2.400 179.251 176.870 -0.030 0.000 1.083 197 L CA 1.699 56.612 54.840 0.122 0.000 0.752 197 L CB -0.637 41.583 42.059 0.268 0.000 0.899 197 L HN 0.155 nan 8.230 nan 0.000 0.433 198 K N -0.553 119.679 120.400 -0.280 0.000 2.034 198 K HA -0.257 4.063 4.320 -0.000 0.000 0.214 198 K C 1.867 178.163 176.600 -0.508 0.000 1.051 198 K CA 1.956 57.707 56.287 -0.894 0.000 0.931 198 K CB -0.108 31.935 32.500 -0.761 0.000 0.715 198 K HN 0.311 nan 8.250 nan 0.000 0.446 199 E N 0.952 120.951 120.200 -0.335 0.000 2.086 199 E HA -0.127 4.223 4.350 -0.000 0.000 0.200 199 E C 1.187 177.677 176.600 -0.183 0.000 1.012 199 E CA 0.895 57.140 56.400 -0.259 0.000 0.812 199 E CB -0.497 29.052 29.700 -0.252 0.000 0.743 199 E HN 0.244 nan 8.360 nan 0.000 0.453 203 E N 2.641 122.821 120.200 -0.034 0.000 2.004 203 E HA 0.127 4.477 4.350 -0.000 0.000 0.192 203 E C 1.653 178.239 176.600 -0.024 0.000 0.987 203 E CA 1.709 58.087 56.400 -0.036 0.000 0.822 203 E CB -0.114 29.573 29.700 -0.021 0.000 0.779 203 E HN 0.839 nan 8.360 nan 0.000 0.458 204 G N 0.567 109.371 108.800 0.006 0.000 3.199 204 G HA2 0.037 3.997 3.960 -0.000 0.000 0.184 204 G HA3 0.037 3.997 3.960 -0.000 0.000 0.184 204 G C -0.094 174.838 174.900 0.053 0.000 1.974 204 G CA -0.452 44.658 45.100 0.018 0.000 0.885 204 G HN -0.001 nan 8.290 nan 0.000 0.575 205 E N -0.033 120.205 120.200 0.064 0.000 2.442 205 E HA 0.162 4.512 4.350 -0.000 0.000 0.262 205 E C -1.508 175.204 176.600 0.187 0.000 1.004 205 E CA 0.214 56.669 56.400 0.092 0.000 0.928 205 E CB 1.183 30.914 29.700 0.052 0.000 0.937 205 E HN 0.170 nan 8.360 nan 0.000 0.446 206 F N 4.233 124.171 119.950 -0.020 0.000 3.094 206 F HA 0.188 4.715 4.527 -0.000 0.000 0.385 206 F C -0.925 174.864 175.800 -0.018 0.000 1.231 206 F CA -0.633 57.353 58.000 -0.022 0.000 1.207 206 F CB 0.295 39.278 39.000 -0.029 0.000 1.703 206 F HN 0.409 nan 8.300 nan 0.000 0.610 207 N N 0.614 119.183 118.700 -0.218 0.000 3.204 207 N HA 0.453 5.193 4.740 -0.000 0.000 0.285 207 N C 0.733 176.101 175.510 -0.237 0.000 1.536 207 N CA -0.576 52.353 53.050 -0.202 0.000 0.832 207 N CB 0.525 38.968 38.487 -0.073 0.000 1.645 207 N HN 0.193 nan 8.380 nan 0.000 0.586 208 G N -1.501 107.202 108.800 -0.162 0.000 2.586 208 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.215 208 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.215 208 G C -0.187 174.654 174.900 -0.099 0.000 1.128 208 G CA 0.582 45.601 45.100 -0.134 0.000 0.774 208 G HN 0.647 nan 8.290 nan 0.000 0.543 209 D N 0.526 120.874 120.400 -0.086 0.000 2.491 209 D HA 0.184 4.824 4.640 -0.000 0.000 0.228 209 D C 1.071 177.339 176.300 -0.053 0.000 1.183 209 D CA -0.459 53.508 54.000 -0.054 0.000 0.827 209 D CB 0.386 41.166 40.800 -0.033 0.000 0.989 209 D HN 0.271 nan 8.370 nan 0.000 0.494 210 I N 1.280 121.759 120.570 -0.151 0.000 2.791 210 I HA -0.348 3.822 4.170 -0.000 0.000 0.164 210 I C 0.659 176.712 176.117 -0.107 0.000 0.894 210 I CA 1.273 62.471 61.300 -0.170 0.000 2.706 210 I CB 0.140 37.938 38.000 -0.336 0.000 0.620 210 I HN 0.096 nan 8.210 nan 0.000 0.355 211 E N 6.332 126.487 120.200 -0.074 0.000 2.241 211 E HA 0.716 5.066 4.350 -0.000 0.000 0.263 211 E C -1.487 175.089 176.600 -0.039 0.000 0.882 211 E CA -0.764 55.611 56.400 -0.041 0.000 0.769 211 E CB 1.729 31.424 29.700 -0.009 0.000 1.185 211 E HN 0.481 nan 8.360 nan 0.000 0.415 212 L N 3.583 124.777 121.223 -0.047 0.000 2.493 212 L HA 0.897 5.237 4.340 -0.000 0.000 0.265 212 L C -1.803 175.016 176.870 -0.085 0.000 0.954 212 L CA -0.383 54.425 54.840 -0.054 0.000 0.844 212 L CB 1.713 43.736 42.059 -0.061 0.000 1.302 212 L HN 0.698 nan 8.230 nan 0.000 0.405 213 A N 5.129 127.882 122.820 -0.112 0.000 2.479 213 A HA 0.908 5.228 4.320 -0.000 0.000 0.296 213 A C -1.292 176.148 177.584 -0.241 0.000 1.121 213 A CA -0.588 51.292 52.037 -0.262 0.000 0.743 213 A CB 1.928 20.669 19.000 -0.432 0.000 1.323 213 A HN 0.736 nan 8.150 nan 0.000 0.415 214 I N -1.380 118.995 120.570 -0.325 0.000 3.074 214 I HA 0.654 4.824 4.170 -0.000 0.000 0.310 214 I C -1.707 174.309 176.117 -0.168 0.000 1.153 214 I CA -1.162 60.025 61.300 -0.189 0.000 0.993 214 I CB 1.785 39.704 38.000 -0.136 0.000 1.237 214 I HN 0.374 nan 8.210 nan 0.000 0.443 215 I N 3.186 123.744 120.570 -0.019 0.000 2.382 215 I HA 0.723 4.893 4.170 -0.000 0.000 0.285 215 I C 0.554 176.745 176.117 0.124 0.000 1.007 215 I CA -0.023 61.362 61.300 0.143 0.000 1.142 215 I CB 0.318 38.507 38.000 0.316 0.000 1.289 215 I HN 0.993 nan 8.210 nan 0.000 0.453 216 G N 5.562 114.442 108.800 0.133 0.000 3.265 216 G HA2 0.279 4.239 3.960 -0.000 0.000 0.171 216 G HA3 0.279 4.239 3.960 -0.000 0.000 0.171 216 G C -0.675 174.317 174.900 0.153 0.000 1.110 216 G CA -0.256 44.904 45.100 0.100 0.000 0.855 216 G HN 0.366 nan 8.290 nan 0.000 0.658 217 D N 0.763 121.204 120.400 0.068 0.000 2.362 217 D HA 0.447 5.087 4.640 -0.000 0.000 0.238 217 D C 1.068 177.378 176.300 0.017 0.000 1.212 217 D CA 1.536 55.557 54.000 0.036 0.000 0.902 217 D CB 0.368 41.180 40.800 0.020 0.000 1.180 217 D HN 1.064 nan 8.370 nan 0.000 0.445 218 G N 0.983 109.810 108.800 0.045 0.000 2.954 218 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.672 218 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.672 218 G C -2.560 172.369 174.900 0.048 0.000 1.598 218 G CA -0.897 44.230 45.100 0.045 0.000 1.063 218 G HN 0.448 nan 8.290 nan 0.000 0.584 219 P HA 0.247 nan 4.420 nan 0.000 0.275 219 P C 0.536 177.885 177.300 0.082 0.000 1.227 219 P CA -0.287 62.851 63.100 0.064 0.000 0.781 219 P CB 1.138 32.883 31.700 0.076 0.000 0.906 220 R N 1.452 122.010 120.500 0.097 0.000 2.210 220 R HA 0.121 4.461 4.340 -0.000 0.000 0.203 220 R C 0.826 177.219 176.300 0.155 0.000 1.010 220 R CA 0.167 56.328 56.100 0.103 0.000 1.008 220 R CB -0.147 30.202 30.300 0.083 0.000 0.923 220 R HN 0.459 nan 8.270 nan 0.000 0.469 221 F N 1.903 121.872 119.950 0.033 0.000 2.456 221 F HA 0.232 4.759 4.527 -0.000 0.000 0.358 221 F C 0.014 175.829 175.800 0.024 0.000 1.095 221 F CA -0.133 57.889 58.000 0.036 0.000 1.216 221 F CB 0.519 39.531 39.000 0.021 0.000 1.125 221 F HN -0.273 nan 8.300 nan 0.000 0.549 222 R N 6.068 126.211 120.500 -0.594 0.000 2.522 222 R HA 0.241 4.581 4.340 -0.000 0.000 0.283 222 R C -1.577 174.381 176.300 -0.570 0.000 1.074 222 R CA -0.941 54.923 56.100 -0.393 0.000 0.925 222 R CB 1.491 31.701 30.300 -0.150 0.000 1.205 222 R HN 0.749 nan 8.270 nan 0.000 0.436 223 K N 5.582 125.773 120.400 -0.349 0.000 2.248 223 K HA 0.295 4.615 4.320 -0.000 0.000 0.281 223 K C -0.227 176.306 176.600 -0.112 0.000 1.054 223 K CA -0.458 55.699 56.287 -0.218 0.000 0.903 223 K CB 0.736 33.229 32.500 -0.012 0.000 1.077 223 K HN 0.521 nan 8.250 nan 0.000 0.474 224 L N 3.105 124.262 121.223 -0.110 0.000 2.467 224 L HA 0.085 4.425 4.340 -0.000 0.000 0.270 224 L C 1.046 177.888 176.870 -0.048 0.000 1.205 224 L CA -0.088 54.708 54.840 -0.073 0.000 0.828 224 L CB 0.655 42.669 42.059 -0.074 0.000 1.101 224 L HN 0.787 nan 8.230 nan 0.000 0.479 225 T N -2.118 112.414 114.554 -0.037 0.000 2.918 225 T HA 0.104 4.454 4.350 -0.000 0.000 0.283 225 T C 1.105 175.784 174.700 -0.035 0.000 1.001 225 T CA -0.238 61.846 62.100 -0.027 0.000 1.041 225 T CB 1.721 70.578 68.868 -0.018 0.000 1.028 225 T HN 0.606 nan 8.240 nan 0.000 0.511 226 S N 0.402 116.083 115.700 -0.032 0.000 2.372 226 S HA -0.261 4.209 4.470 -0.000 0.000 0.227 226 S C 2.029 176.604 174.600 -0.041 0.000 1.044 226 S CA 2.192 60.368 58.200 -0.041 0.000 1.050 226 S CB -0.779 62.402 63.200 -0.031 0.000 0.901 226 S HN 0.849 nan 8.310 nan 0.000 0.447 227 Q N 1.052 120.835 119.800 -0.029 0.000 2.030 227 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 227 Q C 1.930 177.914 176.000 -0.027 0.000 0.986 227 Q CA 2.357 58.145 55.803 -0.024 0.000 0.843 227 Q CB -0.584 28.144 28.738 -0.016 0.000 0.904 227 Q HN 0.739 nan 8.270 nan 0.000 0.420 228 E N -0.306 119.877 120.200 -0.029 0.000 2.118 228 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 228 E C 2.037 178.616 176.600 -0.036 0.000 0.992 228 E CA 1.304 57.686 56.400 -0.029 0.000 0.804 228 E CB -0.223 29.457 29.700 -0.033 0.000 0.741 228 E HN 0.460 nan 8.360 nan 0.000 0.458 229 I N 1.463 122.002 120.570 -0.052 0.000 2.252 229 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 229 I C 2.008 178.085 176.117 -0.067 0.000 1.102 229 I CA 0.684 61.940 61.300 -0.072 0.000 1.385 229 I CB -0.311 37.623 38.000 -0.111 0.000 1.064 229 I HN 0.100 nan 8.210 nan 0.000 0.414 230 N N 1.007 119.673 118.700 -0.057 0.000 2.142 230 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 230 N C 1.379 176.880 175.510 -0.015 0.000 1.023 230 N CA 1.369 54.395 53.050 -0.040 0.000 0.852 230 N CB -0.471 37.996 38.487 -0.033 0.000 0.998 230 N HN 0.311 nan 8.380 nan 0.000 0.424 231 D N 0.946 121.338 120.400 -0.012 0.000 2.190 231 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 231 D C 1.970 178.277 176.300 0.012 0.000 0.992 231 D CA 0.862 54.861 54.000 -0.001 0.000 0.854 231 D CB -0.109 40.688 40.800 -0.005 0.000 0.936 231 D HN 0.321 nan 8.370 nan 0.000 0.462 232 R N 0.001 120.508 120.500 0.012 0.000 2.075 232 R HA 0.082 4.422 4.340 -0.000 0.000 0.226 232 R C 2.523 178.862 176.300 0.065 0.000 1.114 232 R CA 0.282 56.407 56.100 0.042 0.000 0.972 232 R CB -0.352 29.970 30.300 0.038 0.000 0.869 232 R HN 0.234 nan 8.270 nan 0.000 0.437 233 L N 0.970 122.216 121.223 0.038 0.000 2.349 233 L HA -0.159 4.181 4.340 -0.000 0.000 0.220 233 L C 1.907 178.820 176.870 0.070 0.000 1.130 233 L CA 1.200 56.078 54.840 0.062 0.000 0.791 233 L CB -0.307 41.773 42.059 0.035 0.000 0.918 233 L HN 0.256 nan 8.230 nan 0.000 0.444 234 E N 0.123 120.353 120.200 0.051 0.000 2.208 234 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 234 E C 1.497 178.131 176.600 0.056 0.000 0.988 234 E CA 0.843 57.270 56.400 0.045 0.000 0.828 234 E CB 0.054 29.770 29.700 0.027 0.000 0.763 234 E HN 0.435 nan 8.360 nan 0.000 0.478 235 A N 1.309 124.173 122.820 0.073 0.000 2.708 235 A HA 0.169 4.489 4.320 -0.000 0.000 0.293 235 A C 0.284 177.972 177.584 0.173 0.000 1.303 235 A CA -0.284 51.801 52.037 0.080 0.000 0.949 235 A CB 0.118 19.145 19.000 0.044 0.000 1.121 235 A HN 0.068 nan 8.150 nan 0.000 0.542 236 L N 0.000 121.326 121.223 0.172 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.966 54.840 0.210 0.000 0.813 236 L CB 0.000 42.128 42.059 0.115 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502