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 1lq8_1_C DATA FIRST_RESID 27 DATA SEQUENCE RDFTFDLYRA LASAAPSQNI FFSPVSISMS LAMLSLGAGS STKMQILEGL DATA SEQUENCE GLNLQKSSEK ELHRGFQQLL QELNQPRDGF QLSLGNALFT DLVVDLQDTF DATA SEQUENCE VSAMKTLYLA DTFPTNFRDS AGAMKQINDY VAKQTKGKIV DLLKNLDSNA DATA SEQUENCE VVIMVNYIFF KAKWETSFNH KGTQEQDFYV TSETVVRVPM MSREDQYHYL DATA SEQUENCE LDRNLSCRVV GVPYQGNATA LFILPSEGKM QQVENGLSEK TLRKWLKMFK DATA SEQUENCE KRQLELYLPK FSIEGSYQLE KVLPSLGISN VFTSHADLSG ISNHSNIQVS DATA SEQUENCE EMVHKAVVEV DESGTRAAAA TGTIFTFR 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 27 R HA 0.000 nan 4.340 nan 0.000 0.208 27 R C 0.000 176.358 176.300 0.097 0.000 0.893 27 R CA 0.000 56.139 56.100 0.065 0.000 0.921 27 R CB 0.000 30.342 30.300 0.070 0.000 0.687 28 D N 1.499 121.966 120.400 0.112 0.000 2.412 28 D HA 0.203 4.843 4.640 -0.000 0.000 0.224 28 D C 0.080 176.470 176.300 0.149 0.000 1.093 28 D CA -0.483 53.614 54.000 0.161 0.000 0.850 28 D CB 0.910 41.843 40.800 0.223 0.000 1.046 28 D HN 0.441 nan 8.370 nan 0.000 0.507 29 F N 2.496 122.474 119.950 0.047 0.000 2.075 29 F HA -0.227 4.299 4.527 -0.000 0.000 0.297 29 F C 2.376 178.173 175.800 -0.004 0.000 1.113 29 F CA 1.897 59.910 58.000 0.022 0.000 1.218 29 F CB -0.377 38.636 39.000 0.022 0.000 0.984 29 F HN 0.346 nan 8.300 nan 0.000 0.472 30 T N -0.919 113.473 114.554 -0.270 0.000 2.867 30 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 30 T C 1.744 176.160 174.700 -0.474 0.000 1.057 30 T CA 1.785 63.597 62.100 -0.480 0.000 1.136 30 T CB -0.682 67.951 68.868 -0.392 0.000 0.874 30 T HN 0.239 nan 8.240 nan 0.000 0.466 31 F N 1.043 120.976 119.950 -0.030 0.000 2.530 31 F HA 0.303 4.830 4.527 -0.000 0.000 0.292 31 F C 2.213 178.015 175.800 0.003 0.000 1.109 31 F CA 0.051 58.068 58.000 0.030 0.000 1.450 31 F CB -0.262 38.734 39.000 -0.007 0.000 1.114 31 F HN 0.123 nan 8.300 nan 0.000 0.560 32 D N 0.257 120.695 120.400 0.063 0.000 2.178 32 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 32 D C 2.265 178.488 176.300 -0.127 0.000 0.974 32 D CA 0.815 54.811 54.000 -0.007 0.000 0.841 32 D CB -0.312 40.478 40.800 -0.017 0.000 0.953 32 D HN 0.162 nan 8.370 nan 0.000 0.478 33 L N -0.160 120.887 121.223 -0.293 0.000 2.027 33 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 33 L C 2.207 178.799 176.870 -0.463 0.000 1.074 33 L CA 1.477 56.030 54.840 -0.477 0.000 0.745 33 L CB -1.012 40.570 42.059 -0.796 0.000 0.898 33 L HN 0.021 nan 8.230 nan 0.000 0.433 34 Y N 0.682 120.776 120.300 -0.344 0.000 2.102 34 Y HA -0.353 4.196 4.550 -0.001 0.000 0.280 34 Y C 2.694 178.517 175.900 -0.128 0.000 1.178 34 Y CA 2.352 60.346 58.100 -0.176 0.000 1.146 34 Y CB -0.252 38.291 38.460 0.139 0.000 0.968 34 Y HN 0.174 nan 8.280 nan 0.000 0.504 35 R N -0.100 120.368 120.500 -0.053 0.000 2.081 35 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 35 R C 2.608 178.787 176.300 -0.202 0.000 1.131 35 R CA 1.251 57.301 56.100 -0.084 0.000 0.960 35 R CB -0.736 29.594 30.300 0.049 0.000 0.856 35 R HN 0.463 nan 8.270 nan 0.000 0.436 36 A N 1.139 123.830 122.820 -0.215 0.000 1.908 36 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 36 A C 2.151 179.575 177.584 -0.266 0.000 1.181 36 A CA 1.298 53.209 52.037 -0.209 0.000 0.627 36 A CB -0.552 18.320 19.000 -0.213 0.000 0.818 36 A HN 0.192 nan 8.150 nan 0.000 0.445 37 L N -1.178 119.794 121.223 -0.419 0.000 2.109 37 L HA -0.128 4.211 4.340 -0.000 0.000 0.207 37 L C 3.081 179.759 176.870 -0.321 0.000 1.086 37 L CA 0.957 55.538 54.840 -0.432 0.000 0.760 37 L CB -0.560 41.053 42.059 -0.743 0.000 0.910 37 L HN 0.441 nan 8.230 nan 0.000 0.437 38 A N -0.713 121.837 122.820 -0.450 0.000 1.872 38 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 38 A C 2.495 179.997 177.584 -0.137 0.000 1.187 38 A CA 1.798 53.650 52.037 -0.308 0.000 0.614 38 A CB -0.603 18.156 19.000 -0.400 0.000 0.826 38 A HN 0.302 nan 8.150 nan 0.000 0.442 39 S N -0.308 115.316 115.700 -0.126 0.000 2.400 39 S HA -0.062 4.407 4.470 -0.000 0.000 0.232 39 S C 2.110 176.677 174.600 -0.055 0.000 1.025 39 S CA 1.184 59.344 58.200 -0.066 0.000 0.993 39 S CB -0.310 62.854 63.200 -0.061 0.000 0.808 39 S HN 0.768 nan 8.310 nan 0.000 0.478 40 A N 0.216 122.993 122.820 -0.071 0.000 2.021 40 A HA 0.522 4.842 4.320 -0.000 0.000 0.216 40 A C 1.333 178.907 177.584 -0.017 0.000 1.163 40 A CA 0.976 52.987 52.037 -0.044 0.000 0.676 40 A CB -0.095 18.875 19.000 -0.050 0.000 0.818 40 A HN 0.442 nan 8.150 nan 0.000 0.453 41 A N -0.567 122.246 122.820 -0.012 0.000 3.214 41 A HA 0.589 4.909 4.320 -0.000 0.000 0.304 41 A C -1.258 176.337 177.584 0.018 0.000 0.969 41 A CA -1.073 50.974 52.037 0.016 0.000 0.986 41 A CB 0.068 19.099 19.000 0.052 0.000 1.073 41 A HN 0.128 nan 8.150 nan 0.000 0.487 42 P HA -0.287 nan 4.420 nan 0.000 0.221 42 P C 0.824 178.149 177.300 0.041 0.000 0.967 42 P CA 2.726 65.839 63.100 0.021 0.000 1.038 42 P CB 0.077 31.788 31.700 0.018 0.000 0.731 43 S N -2.551 113.177 115.700 0.047 0.000 2.139 43 S HA 0.544 5.013 4.470 -0.000 0.000 0.183 43 S C -0.307 174.335 174.600 0.070 0.000 1.473 43 S CA -0.644 57.594 58.200 0.064 0.000 1.263 43 S CB 0.258 63.494 63.200 0.060 0.000 1.170 43 S HN 0.018 nan 8.310 nan 0.000 0.430 44 Q N 0.928 120.774 119.800 0.077 0.000 2.495 44 Q HA 0.519 4.858 4.340 -0.000 0.000 0.287 44 Q C -0.669 175.399 176.000 0.113 0.000 1.078 44 Q CA -0.922 54.930 55.803 0.082 0.000 0.793 44 Q CB 0.849 29.626 28.738 0.065 0.000 1.459 44 Q HN 0.327 nan 8.270 nan 0.000 0.422 45 N N 0.410 119.181 118.700 0.117 0.000 2.297 45 N HA 0.328 5.068 4.740 -0.000 0.000 0.232 45 N C -0.681 174.966 175.510 0.229 0.000 1.311 45 N CA 0.556 53.703 53.050 0.161 0.000 0.897 45 N CB 0.385 38.954 38.487 0.136 0.000 1.137 45 N HN 0.425 nan 8.380 nan 0.000 0.449 46 I N 0.283 121.048 120.570 0.326 0.000 2.722 46 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 46 I C -1.551 174.932 176.117 0.610 0.000 1.267 46 I CA -0.606 60.957 61.300 0.438 0.000 1.036 46 I CB 2.001 40.183 38.000 0.304 0.000 1.281 46 I HN 0.292 nan 8.210 nan 0.000 0.423 47 F N 7.852 128.102 119.950 0.500 0.000 2.639 47 F HA 0.621 5.147 4.527 -0.000 0.000 0.326 47 F C -1.677 174.483 175.800 0.600 0.000 1.150 47 F CA -0.735 57.536 58.000 0.451 0.000 1.057 47 F CB 1.474 40.673 39.000 0.332 0.000 1.300 47 F HN 0.312 nan 8.300 nan 0.000 0.486 48 F N 2.178 121.937 119.950 -0.319 0.000 2.686 48 F HA 0.705 5.231 4.527 -0.001 0.000 0.311 48 F C -1.488 174.149 175.800 -0.272 0.000 1.128 48 F CA -1.407 56.537 58.000 -0.093 0.000 0.946 48 F CB 1.269 40.124 39.000 -0.241 0.000 1.336 48 F HN 0.305 nan 8.300 nan 0.000 0.457 49 S N 2.352 118.015 115.700 -0.062 0.000 2.461 49 S HA 0.506 4.975 4.470 -0.000 0.000 0.322 49 S C -2.130 172.394 174.600 -0.126 0.000 1.063 49 S CA -1.481 56.596 58.200 -0.205 0.000 1.120 49 S CB 0.876 64.117 63.200 0.068 0.000 0.968 49 S HN 0.514 nan 8.310 nan 0.000 0.467 50 P HA -0.167 nan 4.420 nan 0.000 0.215 50 P C 1.681 179.078 177.300 0.161 0.000 1.157 50 P CA 1.347 64.447 63.100 0.000 0.000 0.874 50 P CB -0.126 31.480 31.700 -0.157 0.000 0.790 51 V N -1.207 118.761 119.914 0.089 0.000 2.287 51 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 51 V C 2.497 178.659 176.094 0.112 0.000 1.053 51 V CA 2.453 64.846 62.300 0.155 0.000 1.027 51 V CB -2.054 29.852 31.823 0.138 0.000 0.646 51 V HN 0.184 nan 8.190 nan 0.000 0.447 52 S N 0.558 116.329 115.700 0.119 0.000 2.372 52 S HA -0.231 4.239 4.470 -0.000 0.000 0.227 52 S C 1.903 176.581 174.600 0.130 0.000 1.044 52 S CA 2.493 60.779 58.200 0.144 0.000 1.050 52 S CB -0.524 62.851 63.200 0.291 0.000 0.901 52 S HN 0.597 nan 8.310 nan 0.000 0.447 53 I N 1.476 122.148 120.570 0.171 0.000 2.277 53 I HA -0.109 4.061 4.170 -0.000 0.000 0.243 53 I C 2.813 178.972 176.117 0.070 0.000 1.094 53 I CA 1.212 62.609 61.300 0.162 0.000 1.393 53 I CB -0.648 37.473 38.000 0.202 0.000 1.078 53 I HN 0.490 nan 8.210 nan 0.000 0.417 54 S N 1.272 117.015 115.700 0.071 0.000 2.370 54 S HA -0.285 4.185 4.470 -0.000 0.000 0.226 54 S C 2.134 176.604 174.600 -0.217 0.000 1.033 54 S CA 1.384 59.466 58.200 -0.197 0.000 1.011 54 S CB -0.676 62.530 63.200 0.011 0.000 0.852 54 S HN 0.449 nan 8.310 nan 0.000 0.457 55 M N 1.478 120.871 119.600 -0.346 0.000 2.175 55 M HA -0.068 4.411 4.480 -0.000 0.000 0.264 55 M C 2.074 178.086 176.300 -0.480 0.000 1.063 55 M CA 1.593 56.405 55.300 -0.813 0.000 1.119 55 M CB -0.414 31.747 32.600 -0.731 0.000 1.377 55 M HN 0.401 nan 8.290 nan 0.000 0.415 56 S N 1.084 116.645 115.700 -0.232 0.000 2.368 56 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 56 S C 1.734 176.258 174.600 -0.127 0.000 1.030 56 S CA 1.269 59.391 58.200 -0.129 0.000 0.999 56 S CB -0.438 62.764 63.200 0.004 0.000 0.844 56 S HN 0.483 nan 8.310 nan 0.000 0.459 57 L N 0.947 122.091 121.223 -0.132 0.000 2.056 57 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 57 L C 2.757 179.573 176.870 -0.090 0.000 1.078 57 L CA 1.089 55.864 54.840 -0.109 0.000 0.749 57 L CB -0.663 41.299 42.059 -0.161 0.000 0.901 57 L HN 0.316 nan 8.230 nan 0.000 0.433 58 A N -0.034 122.712 122.820 -0.122 0.000 1.851 58 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 58 A C 2.309 179.914 177.584 0.035 0.000 1.195 58 A CA 2.037 54.093 52.037 0.032 0.000 0.622 58 A CB -0.594 18.483 19.000 0.129 0.000 0.831 58 A HN 0.322 nan 8.150 nan 0.000 0.444 59 M N -1.361 118.034 119.600 -0.341 0.000 2.082 59 M HA -0.198 4.282 4.480 -0.000 0.000 0.258 59 M C 2.243 178.558 176.300 0.025 0.000 1.069 59 M CA 1.859 56.936 55.300 -0.371 0.000 1.102 59 M CB -0.575 31.725 32.600 -0.501 0.000 1.336 59 M HN 0.465 nan 8.290 nan 0.000 0.404 60 L N 0.656 121.897 121.223 0.029 0.000 2.043 60 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 60 L C 2.651 179.572 176.870 0.084 0.000 1.075 60 L CA 2.383 57.280 54.840 0.095 0.000 0.752 60 L CB -0.721 41.345 42.059 0.011 0.000 0.891 60 L HN 0.430 nan 8.230 nan 0.000 0.432 61 S N -1.706 114.043 115.700 0.081 0.000 2.481 61 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 61 S C 1.974 176.662 174.600 0.148 0.000 0.996 61 S CA 0.795 59.052 58.200 0.095 0.000 0.942 61 S CB -0.782 62.481 63.200 0.104 0.000 0.768 61 S HN 0.340 nan 8.310 nan 0.000 0.520 62 L N 2.133 123.474 121.223 0.197 0.000 2.187 62 L HA 0.143 4.483 4.340 -0.000 0.000 0.213 62 L C 1.984 178.987 176.870 0.222 0.000 1.100 62 L CA 1.670 56.628 54.840 0.198 0.000 0.765 62 L CB -0.987 41.177 42.059 0.176 0.000 0.904 62 L HN 0.563 nan 8.230 nan 0.000 0.437 63 G N -2.187 106.691 108.800 0.130 0.000 3.899 63 G HA2 0.548 4.507 3.960 -0.000 0.000 0.293 63 G HA3 0.548 4.507 3.960 -0.000 0.000 0.293 63 G C 0.044 174.901 174.900 -0.072 0.000 1.054 63 G CA 0.409 45.469 45.100 -0.068 0.000 0.846 63 G HN 0.439 nan 8.290 nan 0.000 0.525 64 A N -0.632 122.183 122.820 -0.008 0.000 2.322 64 A HA 1.018 5.338 4.320 -0.000 0.000 0.327 64 A C 0.208 177.786 177.584 -0.010 0.000 1.134 64 A CA -0.197 51.826 52.037 -0.023 0.000 0.831 64 A CB 1.837 20.824 19.000 -0.021 0.000 1.288 64 A HN 0.979 nan 8.150 nan 0.000 0.472 65 G N -1.384 107.401 108.800 -0.025 0.000 2.645 65 G HA2 0.681 4.641 3.960 -0.000 0.000 0.292 65 G HA3 0.681 4.641 3.960 -0.000 0.000 0.292 65 G C -0.082 174.802 174.900 -0.026 0.000 1.415 65 G CA 0.753 45.843 45.100 -0.016 0.000 0.785 65 G HN 2.452 nan 8.290 nan 0.000 0.483 66 S N -1.650 114.040 115.700 -0.017 0.000 3.387 66 S HA -0.266 4.203 4.470 -0.000 0.000 0.633 66 S C 2.198 176.795 174.600 -0.004 0.000 2.641 66 S CA 2.002 60.193 58.200 -0.016 0.000 2.931 66 S CB -1.464 61.711 63.200 -0.043 0.000 0.327 66 S HN 2.556 nan 8.310 nan 0.000 1.716 67 S N 0.560 116.265 115.700 0.008 0.000 2.368 67 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 67 S C 2.325 176.934 174.600 0.014 0.000 1.030 67 S CA 2.408 60.623 58.200 0.025 0.000 0.999 67 S CB -1.881 61.354 63.200 0.059 0.000 0.844 67 S HN 2.024 nan 8.310 nan 0.000 0.459 68 T N 0.232 114.784 114.554 -0.005 0.000 2.897 68 T HA -0.124 4.225 4.350 -0.000 0.000 0.271 68 T C 1.620 176.300 174.700 -0.034 0.000 1.084 68 T CA 1.605 63.689 62.100 -0.027 0.000 1.123 68 T CB -0.468 68.360 68.868 -0.066 0.000 0.865 68 T HN 0.617 nan 8.240 nan 0.000 0.496 69 K N -0.305 120.083 120.400 -0.020 0.000 2.099 69 K HA 0.118 4.438 4.320 -0.000 0.000 0.203 69 K C 2.386 178.988 176.600 0.003 0.000 1.047 69 K CA 0.722 57.004 56.287 -0.008 0.000 0.963 69 K CB -0.245 32.258 32.500 0.004 0.000 0.759 69 K HN 0.229 nan 8.250 nan 0.000 0.451 70 M N 1.993 121.598 119.600 0.008 0.000 2.144 70 M HA -0.225 4.255 4.480 -0.000 0.000 0.260 70 M C 1.874 178.184 176.300 0.016 0.000 1.067 70 M CA 1.806 57.114 55.300 0.014 0.000 1.095 70 M CB -0.094 32.516 32.600 0.017 0.000 1.365 70 M HN 0.212 nan 8.290 nan 0.000 0.406 71 Q N -0.791 119.018 119.800 0.015 0.000 2.079 71 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 71 Q C 2.102 178.115 176.000 0.021 0.000 0.974 71 Q CA 1.704 57.521 55.803 0.024 0.000 0.840 71 Q CB -0.271 28.483 28.738 0.027 0.000 0.898 71 Q HN 0.544 nan 8.270 nan 0.000 0.430 72 I N 0.334 120.903 120.570 -0.001 0.000 2.286 72 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 72 I C 1.793 177.900 176.117 -0.016 0.000 1.115 72 I CA 0.700 61.991 61.300 -0.014 0.000 1.392 72 I CB -0.125 37.854 38.000 -0.035 0.000 1.065 72 I HN 0.197 nan 8.210 nan 0.000 0.418 73 L N 0.240 121.460 121.223 -0.004 0.000 2.209 73 L HA -0.057 4.282 4.340 -0.000 0.000 0.207 73 L C 2.334 179.206 176.870 0.005 0.000 1.094 73 L CA 1.582 56.419 54.840 -0.006 0.000 0.790 73 L CB -0.808 41.253 42.059 0.003 0.000 0.932 73 L HN 0.219 nan 8.230 nan 0.000 0.447 74 E N -1.048 119.164 120.200 0.019 0.000 2.285 74 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 74 E C 1.962 178.596 176.600 0.056 0.000 0.997 74 E CA 0.719 57.138 56.400 0.033 0.000 0.845 74 E CB -0.049 29.670 29.700 0.032 0.000 0.782 74 E HN 0.506 nan 8.360 nan 0.000 0.491 75 G N 0.625 109.462 108.800 0.063 0.000 2.712 75 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.212 75 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.212 75 G C 1.387 176.384 174.900 0.162 0.000 1.142 75 G CA -0.054 45.122 45.100 0.127 0.000 0.789 75 G HN 0.091 nan 8.290 nan 0.000 0.535 76 L N -0.065 121.169 121.223 0.019 0.000 2.607 76 L HA 0.277 4.616 4.340 -0.000 0.000 0.228 76 L C 1.802 178.697 176.870 0.042 0.000 1.123 76 L CA 0.434 55.226 54.840 -0.080 0.000 0.890 76 L CB 0.302 42.262 42.059 -0.165 0.000 1.103 76 L HN 0.308 nan 8.230 nan 0.000 0.468 77 G N 0.906 109.746 108.800 0.067 0.000 2.149 77 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.235 77 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.235 77 G C -0.241 174.675 174.900 0.026 0.000 1.018 77 G CA -0.367 44.771 45.100 0.063 0.000 0.728 77 G HN 0.094 nan 8.290 nan 0.000 0.508 78 L N 0.734 121.963 121.223 0.009 0.000 2.313 78 L HA 0.425 4.765 4.340 -0.000 0.000 0.282 78 L C 0.482 177.352 176.870 0.001 0.000 1.092 78 L CA -0.446 54.391 54.840 -0.006 0.000 0.831 78 L CB 1.029 43.077 42.059 -0.019 0.000 1.159 78 L HN 0.218 nan 8.230 nan 0.000 0.442 79 N N 2.972 121.671 118.700 -0.002 0.000 2.415 79 N HA 0.216 4.955 4.740 -0.000 0.000 0.246 79 N C 1.145 176.654 175.510 -0.002 0.000 1.078 79 N CA -0.148 52.903 53.050 0.001 0.000 0.942 79 N CB 0.676 39.163 38.487 -0.000 0.000 1.140 79 N HN 0.533 nan 8.380 nan 0.000 0.501 80 L N 0.830 122.054 121.223 0.002 0.000 2.151 80 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 80 L C 1.148 178.018 176.870 0.001 0.000 1.084 80 L CA 1.398 56.240 54.840 0.003 0.000 0.764 80 L CB -0.174 41.889 42.059 0.006 0.000 0.891 80 L HN 0.605 nan 8.230 nan 0.000 0.435 81 Q N -0.213 119.587 119.800 0.001 0.000 2.307 81 Q HA 0.246 4.586 4.340 -0.000 0.000 0.262 81 Q C -0.012 175.986 176.000 -0.003 0.000 0.961 81 Q CA -0.254 55.549 55.803 -0.001 0.000 0.882 81 Q CB 1.062 29.801 28.738 0.001 0.000 1.264 81 Q HN 0.097 nan 8.270 nan 0.000 0.446 82 K N 0.775 121.171 120.400 -0.005 0.000 3.065 82 K HA -0.059 4.261 4.320 -0.000 0.000 0.354 82 K C -0.905 175.687 176.600 -0.013 0.000 0.636 82 K CA 0.503 56.785 56.287 -0.008 0.000 1.517 82 K CB -1.003 31.492 32.500 -0.008 0.000 1.005 82 K HN 0.511 nan 8.250 nan 0.000 0.553 83 S N 0.313 116.005 115.700 -0.014 0.000 2.548 83 S HA 0.364 4.834 4.470 -0.000 0.000 0.278 83 S C -0.946 173.642 174.600 -0.019 0.000 1.150 83 S CA -0.281 57.906 58.200 -0.021 0.000 0.907 83 S CB 1.786 64.967 63.200 -0.032 0.000 1.108 83 S HN 0.322 nan 8.310 nan 0.000 0.459 84 S N 1.660 117.349 115.700 -0.018 0.000 2.707 84 S HA 0.481 4.951 4.470 -0.000 0.000 0.276 84 S C 0.989 175.576 174.600 -0.022 0.000 1.179 84 S CA -0.610 57.584 58.200 -0.010 0.000 0.992 84 S CB 0.895 64.097 63.200 0.003 0.000 1.030 84 S HN 0.817 nan 8.310 nan 0.000 0.554 85 E N 0.659 120.857 120.200 -0.005 0.000 2.110 85 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 85 E C 1.709 178.300 176.600 -0.016 0.000 0.988 85 E CA 1.102 57.491 56.400 -0.018 0.000 0.804 85 E CB -0.154 29.582 29.700 0.060 0.000 0.745 85 E HN 0.639 nan 8.360 nan 0.000 0.458 86 K N 0.453 120.882 120.400 0.049 0.000 2.074 86 K HA -0.191 4.128 4.320 -0.000 0.000 0.209 86 K C 2.196 178.809 176.600 0.022 0.000 1.048 86 K CA 1.205 57.538 56.287 0.078 0.000 0.926 86 K CB -0.081 32.450 32.500 0.052 0.000 0.713 86 K HN 0.056 nan 8.250 nan 0.000 0.444 87 E N 1.341 121.527 120.200 -0.025 0.000 2.077 87 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 87 E C 1.981 178.518 176.600 -0.104 0.000 0.989 87 E CA 0.808 57.175 56.400 -0.055 0.000 0.800 87 E CB -0.204 29.460 29.700 -0.059 0.000 0.746 87 E HN 0.275 nan 8.360 nan 0.000 0.452 88 L N 0.685 121.817 121.223 -0.152 0.000 1.971 88 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 88 L C 2.554 179.343 176.870 -0.135 0.000 1.072 88 L CA 1.666 56.373 54.840 -0.223 0.000 0.758 88 L CB -0.379 41.510 42.059 -0.284 0.000 0.889 88 L HN 0.293 nan 8.230 nan 0.000 0.433 89 H N -0.933 118.221 119.070 0.140 0.000 2.389 89 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 89 H C 2.222 177.521 175.328 -0.048 0.000 1.081 89 H CA 1.351 57.475 56.048 0.126 0.000 1.345 89 H CB -0.311 29.517 29.762 0.110 0.000 1.393 89 H HN 0.352 nan 8.280 nan 0.000 0.520 90 R N 1.245 121.777 120.500 0.053 0.000 2.091 90 R HA -0.113 4.226 4.340 -0.000 0.000 0.238 90 R C 2.444 178.713 176.300 -0.051 0.000 1.136 90 R CA 1.442 57.534 56.100 -0.013 0.000 0.959 90 R CB -0.532 29.759 30.300 -0.015 0.000 0.856 90 R HN 0.327 nan 8.270 nan 0.000 0.437 91 G N 0.342 109.082 108.800 -0.099 0.000 2.459 91 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 91 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 91 G C 1.165 175.970 174.900 -0.158 0.000 1.183 91 G CA 0.656 45.649 45.100 -0.178 0.000 0.776 91 G HN 0.279 nan 8.290 nan 0.000 0.552 92 F N 0.914 120.844 119.950 -0.034 0.000 2.134 92 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 92 F C 2.863 178.592 175.800 -0.120 0.000 1.097 92 F CA 1.376 59.362 58.000 -0.023 0.000 1.264 92 F CB -0.711 38.355 39.000 0.110 0.000 1.001 92 F HN 0.223 nan 8.300 nan 0.000 0.479 93 Q N 0.421 120.195 119.800 -0.044 0.000 2.045 93 Q HA -0.331 4.009 4.340 -0.000 0.000 0.206 93 Q C 2.345 178.329 176.000 -0.028 0.000 0.991 93 Q CA 2.246 57.983 55.803 -0.110 0.000 0.851 93 Q CB -0.402 28.255 28.738 -0.136 0.000 0.911 93 Q HN 0.550 nan 8.270 nan 0.000 0.418 94 Q N -0.184 119.604 119.800 -0.020 0.000 2.112 94 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 94 Q C 2.167 178.179 176.000 0.021 0.000 0.987 94 Q CA 1.649 57.448 55.803 -0.007 0.000 0.858 94 Q CB -0.262 28.464 28.738 -0.020 0.000 0.905 94 Q HN 0.461 nan 8.270 nan 0.000 0.420 95 L N 0.628 121.877 121.223 0.044 0.000 2.042 95 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 95 L C 1.997 178.921 176.870 0.091 0.000 1.076 95 L CA 1.745 56.634 54.840 0.082 0.000 0.749 95 L CB -0.656 41.491 42.059 0.146 0.000 0.893 95 L HN 0.366 nan 8.230 nan 0.000 0.432 96 L N -1.201 120.074 121.223 0.086 0.000 2.072 96 L HA -0.184 4.156 4.340 -0.000 0.000 0.205 96 L C 2.615 179.519 176.870 0.056 0.000 1.079 96 L CA 1.230 56.114 54.840 0.073 0.000 0.752 96 L CB -0.565 41.528 42.059 0.056 0.000 0.906 96 L HN 0.358 nan 8.230 nan 0.000 0.436 97 Q N 0.070 119.891 119.800 0.036 0.000 2.119 97 Q HA -0.167 4.172 4.340 -0.000 0.000 0.201 97 Q C 1.382 177.404 176.000 0.037 0.000 0.972 97 Q CA 1.106 56.926 55.803 0.028 0.000 0.847 97 Q CB -0.052 28.692 28.738 0.010 0.000 0.903 97 Q HN 0.514 nan 8.270 nan 0.000 0.433 98 E N 0.529 120.753 120.200 0.040 0.000 2.416 98 E HA 0.067 4.416 4.350 -0.000 0.000 0.189 98 E C -0.361 176.275 176.600 0.060 0.000 1.091 98 E CA -0.158 56.267 56.400 0.042 0.000 0.889 98 E CB 0.128 29.848 29.700 0.033 0.000 1.015 98 E HN 0.287 nan 8.360 nan 0.000 0.479 99 L N 1.967 123.236 121.223 0.077 0.000 2.349 99 L HA 0.182 4.522 4.340 -0.000 0.000 0.275 99 L C 0.579 177.506 176.870 0.095 0.000 1.115 99 L CA -0.518 54.385 54.840 0.105 0.000 0.820 99 L CB 0.474 42.607 42.059 0.124 0.000 1.135 99 L HN 0.076 nan 8.230 nan 0.000 0.445 100 N N 2.063 120.827 118.700 0.107 0.000 2.491 100 N HA 0.337 5.077 4.740 -0.000 0.000 0.279 100 N C -0.811 174.769 175.510 0.116 0.000 1.236 100 N CA -0.679 52.424 53.050 0.088 0.000 0.982 100 N CB 0.960 39.486 38.487 0.065 0.000 1.194 100 N HN 0.519 nan 8.380 nan 0.000 0.582 101 Q N -0.418 119.441 119.800 0.099 0.000 2.297 101 Q HA 0.489 4.828 4.340 -0.000 0.000 0.268 101 Q C -2.544 173.523 176.000 0.112 0.000 1.045 101 Q CA -1.821 54.047 55.803 0.108 0.000 0.861 101 Q CB 0.622 29.410 28.738 0.083 0.000 1.344 101 Q HN 0.310 nan 8.270 nan 0.000 0.452 102 P HA -0.250 nan 4.420 nan 0.000 0.143 102 P C -0.173 177.179 177.300 0.087 0.000 0.769 102 P CA 0.861 64.022 63.100 0.102 0.000 1.101 102 P CB 0.066 31.808 31.700 0.070 0.000 1.400 103 R N 3.230 123.798 120.500 0.113 0.000 2.104 103 R HA -0.134 4.206 4.340 -0.000 0.000 0.219 103 R C 1.374 177.711 176.300 0.062 0.000 1.150 103 R CA 2.071 58.224 56.100 0.087 0.000 0.900 103 R CB -0.044 30.322 30.300 0.110 0.000 0.804 103 R HN 0.379 nan 8.270 nan 0.000 0.448 104 D N -4.133 116.304 120.400 0.060 0.000 1.707 104 D HA -0.046 4.594 4.640 -0.000 0.000 0.835 104 D C 0.774 177.079 176.300 0.008 0.000 0.337 104 D CA 0.790 54.805 54.000 0.026 0.000 1.351 104 D CB -0.931 39.883 40.800 0.023 0.000 0.996 104 D HN 0.383 nan 8.370 nan 0.000 0.370 105 G N 0.029 108.855 108.800 0.042 0.000 3.189 105 G HA2 0.397 4.357 3.960 -0.000 0.000 0.225 105 G HA3 0.397 4.357 3.960 -0.000 0.000 0.225 105 G C -0.210 174.745 174.900 0.091 0.000 1.159 105 G CA 0.155 45.279 45.100 0.040 0.000 0.763 105 G HN 0.171 nan 8.290 nan 0.000 0.549 106 F N -0.040 119.840 119.950 -0.115 0.000 2.688 106 F HA 0.425 4.952 4.527 -0.000 0.000 0.332 106 F C -1.428 174.298 175.800 -0.122 0.000 1.131 106 F CA -1.100 56.800 58.000 -0.167 0.000 1.113 106 F CB 1.218 40.182 39.000 -0.059 0.000 1.359 106 F HN 0.048 nan 8.300 nan 0.000 0.551 107 Q N 6.267 125.840 119.800 -0.377 0.000 2.289 107 Q HA 0.741 5.081 4.340 -0.000 0.000 0.270 107 Q C -2.451 173.412 176.000 -0.229 0.000 1.038 107 Q CA -1.001 54.742 55.803 -0.100 0.000 0.812 107 Q CB 2.427 31.160 28.738 -0.009 0.000 1.300 107 Q HN 0.800 nan 8.270 nan 0.000 0.427 108 L N 3.134 124.421 121.223 0.106 0.000 2.541 108 L HA 0.673 5.013 4.340 -0.000 0.000 0.266 108 L C -1.938 175.081 176.870 0.247 0.000 0.966 108 L CA 0.124 55.079 54.840 0.192 0.000 0.871 108 L CB 2.217 44.461 42.059 0.307 0.000 1.232 108 L HN 0.695 nan 8.230 nan 0.000 0.408 109 S N 4.248 120.116 115.700 0.280 0.000 2.540 109 S HA 0.916 5.386 4.470 -0.000 0.000 0.275 109 S C -1.021 173.752 174.600 0.289 0.000 1.123 109 S CA -0.789 57.580 58.200 0.281 0.000 0.907 109 S CB 1.902 65.285 63.200 0.305 0.000 1.081 109 S HN 0.487 nan 8.310 nan 0.000 0.476 110 L N 1.105 122.420 121.223 0.154 0.000 2.256 110 L HA 1.037 5.377 4.340 -0.000 0.000 0.261 110 L C 0.588 177.248 176.870 -0.350 0.000 1.022 110 L CA 0.021 54.816 54.840 -0.074 0.000 0.828 110 L CB 1.941 43.984 42.059 -0.026 0.000 1.374 110 L HN 1.216 nan 8.230 nan 0.000 0.436 111 G N -0.240 108.049 108.800 -0.850 0.000 2.519 111 G HA2 0.436 4.396 3.960 -0.000 0.000 0.292 111 G HA3 0.436 4.396 3.960 -0.000 0.000 0.292 111 G C -2.168 172.469 174.900 -0.438 0.000 1.507 111 G CA -0.603 44.094 45.100 -0.671 0.000 0.806 111 G HN 0.363 nan 8.290 nan 0.000 0.523 112 N N -0.583 118.110 118.700 -0.012 0.000 2.242 112 N HA 0.793 5.533 4.740 -0.000 0.000 0.292 112 N C -0.674 174.970 175.510 0.222 0.000 1.125 112 N CA -0.179 52.941 53.050 0.116 0.000 0.783 112 N CB 2.459 40.982 38.487 0.060 0.000 1.558 112 N HN 1.072 nan 8.380 nan 0.000 0.472 113 A N 1.086 124.079 122.820 0.288 0.000 2.556 113 A HA 0.727 5.047 4.320 -0.000 0.000 0.294 113 A C -1.419 176.268 177.584 0.170 0.000 1.091 113 A CA -0.556 51.584 52.037 0.172 0.000 0.704 113 A CB 1.324 20.462 19.000 0.230 0.000 1.300 113 A HN 0.548 nan 8.150 nan 0.000 0.406 114 L N 1.886 123.100 121.223 -0.017 0.000 2.433 114 L HA 0.362 4.702 4.340 -0.000 0.000 0.256 114 L C -1.427 175.488 176.870 0.074 0.000 1.063 114 L CA -0.262 54.639 54.840 0.102 0.000 0.922 114 L CB 0.466 42.547 42.059 0.037 0.000 1.238 114 L HN 0.676 nan 8.230 nan 0.000 0.466 115 F N 1.140 121.221 119.950 0.219 0.000 2.494 115 F HA 0.169 4.695 4.527 -0.000 0.000 0.369 115 F C 1.092 177.013 175.800 0.202 0.000 1.098 115 F CA 0.218 58.337 58.000 0.199 0.000 1.154 115 F CB 0.395 39.510 39.000 0.191 0.000 1.103 115 F HN 0.224 nan 8.300 nan 0.000 0.549 116 T N 2.645 117.311 114.554 0.187 0.000 2.855 116 T HA 0.186 4.536 4.350 -0.000 0.000 0.281 116 T C -0.625 174.097 174.700 0.038 0.000 1.007 116 T CA -0.759 61.439 62.100 0.163 0.000 1.009 116 T CB 1.400 70.315 68.868 0.078 0.000 0.983 116 T HN 0.409 nan 8.240 nan 0.000 0.455 117 D N 1.707 122.182 120.400 0.125 0.000 2.382 117 D HA 0.118 4.758 4.640 -0.000 0.000 0.245 117 D C 1.497 177.790 176.300 -0.011 0.000 1.120 117 D CA -0.611 53.398 54.000 0.016 0.000 0.890 117 D CB 0.582 41.544 40.800 0.270 0.000 1.201 117 D HN 0.122 nan 8.370 nan 0.000 0.433 118 L N 2.781 123.974 121.223 -0.050 0.000 2.034 118 L HA -0.128 4.212 4.340 -0.000 0.000 0.217 118 L C 0.937 177.791 176.870 -0.027 0.000 1.077 118 L CA 1.439 56.256 54.840 -0.039 0.000 0.769 118 L CB -2.071 39.964 42.059 -0.041 0.000 0.890 118 L HN 0.458 nan 8.230 nan 0.000 0.435 119 V N -1.328 118.572 119.914 -0.024 0.000 2.349 119 V HA 0.763 4.883 4.120 -0.000 0.000 0.284 119 V C -0.350 175.715 176.094 -0.049 0.000 1.014 119 V CA -0.929 61.347 62.300 -0.040 0.000 0.826 119 V CB 1.252 33.042 31.823 -0.055 0.000 1.009 119 V HN 0.105 nan 8.190 nan 0.000 0.431 120 V N 0.295 120.186 119.914 -0.038 0.000 3.098 120 V HA 0.669 4.788 4.120 -0.000 0.000 0.294 120 V C -1.673 174.404 176.094 -0.028 0.000 1.351 120 V CA -0.623 61.654 62.300 -0.038 0.000 0.999 120 V CB 2.367 34.197 31.823 0.013 0.000 1.104 120 V HN 0.723 nan 8.190 nan 0.000 0.438 121 D N 3.627 124.009 120.400 -0.030 0.000 2.440 121 D HA 0.659 5.298 4.640 -0.000 0.000 0.239 121 D C -0.666 175.627 176.300 -0.012 0.000 1.084 121 D CA -0.009 53.979 54.000 -0.020 0.000 0.843 121 D CB 2.206 42.989 40.800 -0.028 0.000 1.097 121 D HN 0.599 nan 8.370 nan 0.000 0.531 122 L N 1.444 122.667 121.223 -0.000 0.000 2.334 122 L HA 0.301 4.641 4.340 -0.000 0.000 0.273 122 L C 0.755 177.648 176.870 0.039 0.000 1.013 122 L CA -1.107 53.739 54.840 0.010 0.000 0.816 122 L CB 1.599 43.686 42.059 0.047 0.000 1.278 122 L HN 0.054 nan 8.230 nan 0.000 0.431 123 Q N 1.514 121.344 119.800 0.051 0.000 2.386 123 Q HA -0.042 4.298 4.340 -0.000 0.000 0.282 123 Q C 0.290 176.344 176.000 0.090 0.000 1.050 123 Q CA 0.408 56.253 55.803 0.070 0.000 0.918 123 Q CB 0.974 29.763 28.738 0.085 0.000 1.266 123 Q HN 0.582 nan 8.270 nan 0.000 0.423 124 D N 0.918 121.348 120.400 0.050 0.000 2.162 124 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 124 D C 1.651 177.963 176.300 0.021 0.000 0.967 124 D CA 1.771 55.786 54.000 0.025 0.000 0.840 124 D CB 0.253 41.058 40.800 0.009 0.000 0.972 124 D HN 0.686 nan 8.370 nan 0.000 0.482 125 T N -0.099 114.479 114.554 0.040 0.000 2.708 125 T HA -0.213 4.137 4.350 -0.000 0.000 0.266 125 T C 1.959 176.682 174.700 0.038 0.000 1.037 125 T CA 0.666 62.785 62.100 0.033 0.000 1.146 125 T CB -0.818 68.079 68.868 0.048 0.000 0.865 125 T HN 0.043 nan 8.240 nan 0.000 0.435 126 F N 2.248 122.174 119.950 -0.040 0.000 2.051 126 F HA -0.026 4.501 4.527 -0.000 0.000 0.296 126 F C 2.397 178.166 175.800 -0.051 0.000 1.122 126 F CA 0.902 58.873 58.000 -0.050 0.000 1.201 126 F CB -0.798 38.165 39.000 -0.062 0.000 0.978 126 F HN -0.008 nan 8.300 nan 0.000 0.472 127 V N -0.657 119.147 119.914 -0.183 0.000 2.407 127 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 127 V C 2.674 178.624 176.094 -0.241 0.000 1.055 127 V CA 2.015 64.156 62.300 -0.265 0.000 1.049 127 V CB -0.854 30.921 31.823 -0.080 0.000 0.662 127 V HN 0.518 nan 8.190 nan 0.000 0.455 128 S N -0.297 115.311 115.700 -0.153 0.000 2.345 128 S HA -0.163 4.307 4.470 -0.000 0.000 0.220 128 S C 2.185 176.696 174.600 -0.147 0.000 1.031 128 S CA 1.536 59.663 58.200 -0.121 0.000 0.996 128 S CB -0.374 62.783 63.200 -0.072 0.000 0.882 128 S HN 0.622 nan 8.310 nan 0.000 0.445 129 A N 1.584 124.307 122.820 -0.163 0.000 1.978 129 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 129 A C 2.213 179.693 177.584 -0.174 0.000 1.170 129 A CA 1.546 53.490 52.037 -0.156 0.000 0.636 129 A CB -0.546 18.370 19.000 -0.141 0.000 0.810 129 A HN 0.551 nan 8.150 nan 0.000 0.448 130 M N -0.723 118.689 119.600 -0.313 0.000 2.254 130 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 130 M C 1.861 178.087 176.300 -0.122 0.000 1.066 130 M CA 1.494 56.634 55.300 -0.267 0.000 1.123 130 M CB -0.714 31.557 32.600 -0.548 0.000 1.388 130 M HN 0.439 nan 8.290 nan 0.000 0.425 131 K N -1.091 119.221 120.400 -0.146 0.000 2.098 131 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 131 K C 2.035 178.587 176.600 -0.079 0.000 1.051 131 K CA 1.275 57.499 56.287 -0.105 0.000 0.957 131 K CB -0.071 32.359 32.500 -0.116 0.000 0.738 131 K HN 0.200 nan 8.250 nan 0.000 0.447 132 T N 1.635 116.136 114.554 -0.088 0.000 2.668 132 T HA -0.068 4.281 4.350 -0.000 0.000 0.262 132 T C 1.678 176.318 174.700 -0.101 0.000 1.045 132 T CA 0.969 63.020 62.100 -0.081 0.000 1.152 132 T CB -0.071 68.752 68.868 -0.076 0.000 0.864 132 T HN -0.055 nan 8.240 nan 0.000 0.419 133 L N -0.397 120.745 121.223 -0.135 0.000 2.068 133 L HA 0.138 4.478 4.340 -0.000 0.000 0.204 133 L C 1.417 178.022 176.870 -0.440 0.000 1.076 133 L CA 1.612 56.285 54.840 -0.279 0.000 0.753 133 L CB -0.829 41.034 42.059 -0.326 0.000 0.910 133 L HN 0.357 nan 8.230 nan 0.000 0.439 134 Y N -1.415 118.853 120.300 -0.054 0.000 2.607 134 Y HA 0.294 4.843 4.550 -0.000 0.000 0.266 134 Y C 0.453 176.325 175.900 -0.048 0.000 1.178 134 Y CA -0.901 57.173 58.100 -0.043 0.000 1.226 134 Y CB 0.177 38.592 38.460 -0.074 0.000 1.144 134 Y HN -0.154 nan 8.280 nan 0.000 0.528 135 L N -0.236 120.998 121.223 0.018 0.000 3.851 135 L HA -0.276 4.064 4.340 -0.000 0.000 0.438 135 L C 0.536 177.413 176.870 0.012 0.000 1.171 135 L CA 0.706 55.550 54.840 0.006 0.000 0.895 135 L CB -2.084 39.986 42.059 0.020 0.000 1.800 135 L HN 0.273 nan 8.230 nan 0.000 0.960 136 A N 0.115 122.932 122.820 -0.005 0.000 2.269 136 A HA 0.582 4.901 4.320 -0.000 0.000 0.302 136 A C 0.259 177.766 177.584 -0.128 0.000 1.266 136 A CA -0.249 51.766 52.037 -0.038 0.000 0.894 136 A CB 0.118 19.093 19.000 -0.041 0.000 1.147 136 A HN 0.426 nan 8.150 nan 0.000 0.537 137 D N 1.730 122.019 120.400 -0.185 0.000 2.168 137 D HA 0.478 5.118 4.640 -0.000 0.000 0.246 137 D C 0.344 176.319 176.300 -0.542 0.000 1.050 137 D CA -0.326 53.463 54.000 -0.351 0.000 0.857 137 D CB 1.143 41.703 40.800 -0.400 0.000 1.169 137 D HN 0.407 nan 8.370 nan 0.000 0.453 138 T N -1.185 113.067 114.554 -0.504 0.000 2.918 138 T HA 0.630 4.979 4.350 -0.000 0.000 0.283 138 T C -0.694 173.571 174.700 -0.725 0.000 1.001 138 T CA -0.693 61.120 62.100 -0.480 0.000 1.041 138 T CB 0.274 69.003 68.868 -0.232 0.000 1.028 138 T HN 0.267 nan 8.240 nan 0.000 0.511 139 F N 2.603 122.326 119.950 -0.378 0.000 2.562 139 F HA 0.458 4.985 4.527 -0.000 0.000 0.319 139 F C -2.240 173.425 175.800 -0.226 0.000 1.154 139 F CA -2.439 55.331 58.000 -0.384 0.000 0.931 139 F CB 2.267 40.835 39.000 -0.720 0.000 1.198 139 F HN 0.439 nan 8.300 nan 0.000 0.444 140 P HA 0.237 nan 4.420 nan 0.000 0.271 140 P C -0.610 176.664 177.300 -0.043 0.000 1.218 140 P CA -0.033 63.055 63.100 -0.019 0.000 0.780 140 P CB 1.523 33.205 31.700 -0.029 0.000 0.901 141 T N 1.771 116.227 114.554 -0.163 0.000 2.916 141 T HA 0.249 4.599 4.350 -0.000 0.000 0.305 141 T C -0.487 173.944 174.700 -0.449 0.000 1.119 141 T CA -0.420 61.491 62.100 -0.315 0.000 1.008 141 T CB 0.985 69.564 68.868 -0.481 0.000 1.129 141 T HN 0.294 nan 8.240 nan 0.000 0.480 142 N N 1.618 120.122 118.700 -0.327 0.000 2.645 142 N HA 0.293 5.033 4.740 -0.000 0.000 0.233 142 N C 0.192 175.609 175.510 -0.155 0.000 1.058 142 N CA -0.635 52.292 53.050 -0.205 0.000 0.942 142 N CB -0.220 38.213 38.487 -0.090 0.000 1.210 142 N HN 0.389 nan 8.380 nan 0.000 0.512 143 F N 1.564 121.533 119.950 0.032 0.000 2.325 143 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 143 F C 2.004 177.816 175.800 0.019 0.000 1.090 143 F CA 0.444 58.462 58.000 0.031 0.000 1.392 143 F CB 0.035 39.060 39.000 0.041 0.000 1.053 143 F HN 0.420 nan 8.300 nan 0.000 0.521 144 R N -0.061 120.538 120.500 0.165 0.000 2.159 144 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 144 R C 0.494 176.842 176.300 0.080 0.000 1.131 144 R CA 1.108 57.267 56.100 0.098 0.000 0.982 144 R CB -1.238 29.094 30.300 0.053 0.000 0.868 144 R HN 0.238 nan 8.270 nan 0.000 0.453 145 D N 0.975 121.419 120.400 0.073 0.000 2.943 145 D HA 0.144 4.784 4.640 -0.000 0.000 0.249 145 D C 0.315 176.661 176.300 0.077 0.000 1.231 145 D CA -0.121 53.911 54.000 0.053 0.000 0.979 145 D CB 0.382 41.197 40.800 0.024 0.000 1.053 145 D HN -0.126 nan 8.370 nan 0.000 0.504 146 S N 0.978 116.737 115.700 0.098 0.000 2.389 146 S HA -0.316 4.154 4.470 -0.000 0.000 0.229 146 S C 2.126 176.771 174.600 0.076 0.000 1.048 146 S CA 1.647 59.913 58.200 0.110 0.000 1.117 146 S CB -0.468 62.779 63.200 0.078 0.000 1.020 146 S HN 0.662 nan 8.310 nan 0.000 0.430 147 A N 1.071 123.919 122.820 0.048 0.000 2.093 147 A HA -0.047 4.273 4.320 -0.000 0.000 0.222 147 A C 2.184 179.784 177.584 0.026 0.000 1.162 147 A CA 1.974 54.030 52.037 0.031 0.000 0.655 147 A CB -1.242 17.770 19.000 0.021 0.000 0.805 147 A HN 0.579 nan 8.150 nan 0.000 0.461 148 G N -1.100 107.718 108.800 0.030 0.000 2.417 148 G HA2 0.166 4.126 3.960 -0.000 0.000 0.212 148 G HA3 0.166 4.126 3.960 -0.000 0.000 0.212 148 G C 1.759 176.667 174.900 0.012 0.000 1.187 148 G CA 0.962 46.071 45.100 0.015 0.000 0.804 148 G HN 0.774 nan 8.290 nan 0.000 0.534 149 A N 0.648 123.489 122.820 0.035 0.000 1.948 149 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 149 A C 2.411 180.008 177.584 0.021 0.000 1.177 149 A CA 1.929 53.986 52.037 0.033 0.000 0.636 149 A CB -0.434 18.664 19.000 0.163 0.000 0.815 149 A HN 0.384 nan 8.150 nan 0.000 0.449 150 M N -1.022 118.601 119.600 0.038 0.000 2.065 150 M HA -0.224 4.256 4.480 -0.000 0.000 0.259 150 M C 2.360 178.647 176.300 -0.021 0.000 1.069 150 M CA 2.355 57.659 55.300 0.008 0.000 1.110 150 M CB -0.293 32.317 32.600 0.016 0.000 1.328 150 M HN 0.533 nan 8.290 nan 0.000 0.405 151 K N 0.003 120.395 120.400 -0.013 0.000 2.057 151 K HA -0.255 4.065 4.320 -0.000 0.000 0.207 151 K C 1.986 178.569 176.600 -0.028 0.000 1.049 151 K CA 1.716 57.992 56.287 -0.019 0.000 0.931 151 K CB -0.181 32.312 32.500 -0.012 0.000 0.714 151 K HN 0.374 nan 8.250 nan 0.000 0.440 152 Q N 0.804 120.583 119.800 -0.035 0.000 1.927 152 Q HA -0.223 4.117 4.340 -0.000 0.000 0.210 152 Q C 2.102 178.063 176.000 -0.065 0.000 1.001 152 Q CA 2.481 58.262 55.803 -0.035 0.000 0.862 152 Q CB -0.258 28.463 28.738 -0.028 0.000 0.934 152 Q HN 0.416 nan 8.270 nan 0.000 0.420 153 I N 0.903 121.334 120.570 -0.231 0.000 2.163 153 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 153 I C 2.158 178.197 176.117 -0.129 0.000 1.085 153 I CA 1.314 62.335 61.300 -0.465 0.000 1.347 153 I CB -0.543 37.038 38.000 -0.699 0.000 1.044 153 I HN 0.330 nan 8.210 nan 0.000 0.408 154 N N 1.051 119.700 118.700 -0.085 0.000 2.061 154 N HA -0.216 4.523 4.740 -0.000 0.000 0.193 154 N C 1.488 176.984 175.510 -0.023 0.000 1.030 154 N CA 1.609 54.636 53.050 -0.039 0.000 0.856 154 N CB -0.314 38.154 38.487 -0.031 0.000 1.023 154 N HN 0.319 nan 8.380 nan 0.000 0.424 155 D N -0.914 119.480 120.400 -0.011 0.000 2.117 155 D HA -0.182 4.457 4.640 -0.000 0.000 0.197 155 D C 1.721 178.030 176.300 0.015 0.000 0.987 155 D CA 0.771 54.767 54.000 -0.006 0.000 0.829 155 D CB -0.317 40.482 40.800 -0.001 0.000 0.961 155 D HN 0.319 nan 8.370 nan 0.000 0.460 156 Y N 2.298 122.564 120.300 -0.057 0.000 2.036 156 Y HA -0.259 4.291 4.550 -0.000 0.000 0.273 156 Y C 2.372 178.247 175.900 -0.041 0.000 1.135 156 Y CA 1.112 59.204 58.100 -0.014 0.000 1.106 156 Y CB -0.771 37.781 38.460 0.154 0.000 0.976 156 Y HN -0.242 nan 8.280 nan 0.000 0.483 157 V N 0.904 120.725 119.914 -0.155 0.000 2.370 157 V HA -0.411 3.709 4.120 -0.000 0.000 0.252 157 V C 2.666 178.608 176.094 -0.255 0.000 1.068 157 V CA 2.059 64.213 62.300 -0.244 0.000 1.061 157 V CB -1.741 30.062 31.823 -0.034 0.000 0.656 157 V HN 0.635 nan 8.190 nan 0.000 0.455 158 A N -0.734 121.986 122.820 -0.166 0.000 1.898 158 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 158 A C 2.372 179.833 177.584 -0.205 0.000 1.181 158 A CA 1.971 53.922 52.037 -0.142 0.000 0.620 158 A CB -0.444 18.504 19.000 -0.086 0.000 0.819 158 A HN 0.514 nan 8.150 nan 0.000 0.442 159 K N -0.702 119.560 120.400 -0.230 0.000 2.057 159 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 159 K C 2.056 178.429 176.600 -0.379 0.000 1.050 159 K CA 1.408 57.548 56.287 -0.245 0.000 0.935 159 K CB -0.157 32.242 32.500 -0.169 0.000 0.715 159 K HN 0.417 nan 8.250 nan 0.000 0.439 160 Q N -0.196 119.259 119.800 -0.576 0.000 2.226 160 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 160 Q C 1.540 177.169 176.000 -0.618 0.000 0.975 160 Q CA 1.727 57.039 55.803 -0.817 0.000 0.866 160 Q CB -0.082 27.670 28.738 -1.645 0.000 0.915 160 Q HN 0.479 nan 8.270 nan 0.000 0.440 161 T N -3.006 111.301 114.554 -0.411 0.000 3.214 161 T HA 0.278 4.628 4.350 -0.000 0.000 0.264 161 T C -0.008 174.530 174.700 -0.270 0.000 1.012 161 T CA -0.499 61.496 62.100 -0.176 0.000 0.901 161 T CB 0.206 69.089 68.868 0.025 0.000 1.070 161 T HN -0.089 nan 8.240 nan 0.000 0.561 162 K N 1.177 121.286 120.400 -0.485 0.000 3.156 162 K HA -0.128 4.191 4.320 -0.000 0.000 0.266 162 K C 1.169 177.677 176.600 -0.153 0.000 0.966 162 K CA 0.817 56.868 56.287 -0.393 0.000 0.719 162 K CB -2.202 29.924 32.500 -0.624 0.000 1.333 162 K HN 1.067 nan 8.250 nan 0.000 0.468 163 G N -0.866 107.859 108.800 -0.124 0.000 2.179 163 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.257 163 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.257 163 G C 0.962 175.854 174.900 -0.013 0.000 1.010 163 G CA 0.769 45.832 45.100 -0.062 0.000 0.736 163 G HN 0.341 nan 8.290 nan 0.000 0.513 164 K N -0.866 119.547 120.400 0.022 0.000 2.141 164 K HA 0.229 4.548 4.320 -0.000 0.000 0.202 164 K C 0.947 177.575 176.600 0.047 0.000 1.045 164 K CA 0.488 56.815 56.287 0.066 0.000 0.971 164 K CB 0.257 32.851 32.500 0.157 0.000 0.795 164 K HN 0.387 nan 8.250 nan 0.000 0.459 165 I N 2.928 123.520 120.570 0.037 0.000 2.313 165 I HA -0.025 4.144 4.170 -0.000 0.000 0.286 165 I C 1.098 177.211 176.117 -0.006 0.000 1.091 165 I CA -0.361 60.953 61.300 0.023 0.000 1.216 165 I CB 0.415 38.433 38.000 0.030 0.000 1.434 165 I HN -0.139 nan 8.210 nan 0.000 0.487 166 V N 2.355 122.266 119.914 -0.006 0.000 2.295 166 V HA 0.009 4.128 4.120 -0.000 0.000 0.212 166 V C 0.708 176.793 176.094 -0.015 0.000 1.025 166 V CA 0.730 63.020 62.300 -0.016 0.000 1.060 166 V CB -0.525 31.291 31.823 -0.012 0.000 0.674 166 V HN 0.536 nan 8.190 nan 0.000 0.470 167 D N 1.320 121.714 120.400 -0.011 0.000 2.671 167 D HA 0.160 4.800 4.640 -0.000 0.000 0.228 167 D C 1.183 177.480 176.300 -0.006 0.000 1.102 167 D CA 0.031 54.026 54.000 -0.010 0.000 1.044 167 D CB 1.043 41.838 40.800 -0.009 0.000 1.113 167 D HN 0.373 nan 8.370 nan 0.000 0.480 168 L N 1.319 122.539 121.223 -0.005 0.000 2.013 168 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 168 L C 0.474 177.348 176.870 0.007 0.000 1.073 168 L CA 1.872 56.715 54.840 0.004 0.000 0.753 168 L CB -0.032 42.035 42.059 0.012 0.000 0.890 168 L HN 0.161 nan 8.230 nan 0.000 0.432 169 L N -0.745 120.479 121.223 0.001 0.000 2.375 169 L HA 0.253 4.593 4.340 -0.000 0.000 0.268 169 L C 0.926 177.797 176.870 0.001 0.000 1.058 169 L CA 0.070 54.913 54.840 0.004 0.000 0.803 169 L CB 0.950 43.011 42.059 0.003 0.000 1.212 169 L HN 0.045 nan 8.230 nan 0.000 0.451 170 K N 0.293 120.695 120.400 0.002 0.000 2.504 170 K HA 0.266 4.585 4.320 -0.000 0.000 0.203 170 K C 0.173 176.774 176.600 0.003 0.000 1.350 170 K CA 0.342 56.629 56.287 0.000 0.000 0.953 170 K CB 0.663 33.161 32.500 -0.003 0.000 1.243 170 K HN 0.440 nan 8.250 nan 0.000 0.534 171 N N 1.325 120.027 118.700 0.004 0.000 2.620 171 N HA 0.108 4.848 4.740 -0.000 0.000 0.277 171 N C -1.405 174.108 175.510 0.005 0.000 1.726 171 N CA -0.227 52.827 53.050 0.006 0.000 0.840 171 N CB 0.905 39.394 38.487 0.002 0.000 1.379 171 N HN -0.063 nan 8.380 nan 0.000 0.506 172 L N -0.004 121.225 121.223 0.009 0.000 2.640 172 L HA 0.159 4.498 4.340 -0.000 0.000 0.280 172 L C 0.778 177.648 176.870 -0.001 0.000 1.229 172 L CA -0.196 54.643 54.840 -0.002 0.000 0.919 172 L CB -0.535 41.534 42.059 0.016 0.000 1.168 172 L HN 0.122 nan 8.230 nan 0.000 0.496 173 D N 1.648 122.034 120.400 -0.022 0.000 2.400 173 D HA 0.033 4.673 4.640 -0.000 0.000 0.238 173 D C 1.102 177.397 176.300 -0.009 0.000 1.157 173 D CA 0.520 54.513 54.000 -0.012 0.000 0.889 173 D CB 1.243 42.033 40.800 -0.016 0.000 1.199 173 D HN 0.650 nan 8.370 nan 0.000 0.436 174 S N 1.257 116.968 115.700 0.019 0.000 2.522 174 S HA -0.060 4.409 4.470 -0.000 0.000 0.227 174 S C 1.138 175.760 174.600 0.036 0.000 0.986 174 S CA 0.415 58.641 58.200 0.043 0.000 0.929 174 S CB -0.286 62.942 63.200 0.048 0.000 0.769 174 S HN 0.452 nan 8.310 nan 0.000 0.529 175 N N 1.733 120.444 118.700 0.019 0.000 2.521 175 N HA 0.258 4.998 4.740 -0.000 0.000 0.188 175 N C 0.209 175.713 175.510 -0.010 0.000 1.146 175 N CA 0.444 53.517 53.050 0.039 0.000 0.893 175 N CB -0.005 38.525 38.487 0.071 0.000 0.975 175 N HN 0.386 nan 8.380 nan 0.000 0.451 176 A N 0.305 123.037 122.820 -0.145 0.000 2.520 176 A HA 0.213 4.533 4.320 -0.000 0.000 0.245 176 A C 1.309 178.615 177.584 -0.463 0.000 1.072 176 A CA -0.062 51.726 52.037 -0.415 0.000 0.761 176 A CB 0.201 18.729 19.000 -0.787 0.000 1.004 176 A HN 0.201 nan 8.150 nan 0.000 0.499 177 V N 0.791 120.567 119.914 -0.230 0.000 3.604 177 V HA 0.515 4.635 4.120 -0.000 0.000 0.277 177 V C 0.340 176.626 176.094 0.320 0.000 1.399 177 V CA 0.642 63.017 62.300 0.125 0.000 1.034 177 V CB -0.330 31.568 31.823 0.124 0.000 0.824 177 V HN 1.492 nan 8.190 nan 0.000 0.439 178 V N 0.432 120.425 119.914 0.132 0.000 2.966 178 V HA 0.583 4.702 4.120 -0.000 0.000 0.288 178 V C -2.116 174.196 176.094 0.362 0.000 1.380 178 V CA -0.476 62.025 62.300 0.334 0.000 0.966 178 V CB 2.254 34.114 31.823 0.062 0.000 1.115 178 V HN 0.276 nan 8.190 nan 0.000 0.436 179 I N 7.316 128.190 120.570 0.507 0.000 2.448 179 I HA 0.430 4.600 4.170 -0.000 0.000 0.281 179 I C -0.095 176.325 176.117 0.505 0.000 1.027 179 I CA -0.384 61.188 61.300 0.453 0.000 1.111 179 I CB 1.746 39.956 38.000 0.351 0.000 1.236 179 I HN 0.736 nan 8.210 nan 0.000 0.452 180 M N 7.901 127.797 119.600 0.493 0.000 2.120 180 M HA 0.484 4.964 4.480 -0.000 0.000 0.354 180 M C -1.603 174.915 176.300 0.364 0.000 1.287 180 M CA -0.131 55.428 55.300 0.431 0.000 1.103 180 M CB 0.864 33.745 32.600 0.469 0.000 1.623 180 M HN 0.288 nan 8.290 nan 0.000 0.471 181 V N 5.861 126.017 119.914 0.403 0.000 2.604 181 V HA 0.511 4.631 4.120 -0.000 0.000 0.305 181 V C -0.397 175.898 176.094 0.335 0.000 1.043 181 V CA -0.920 61.613 62.300 0.387 0.000 0.888 181 V CB 1.907 34.049 31.823 0.532 0.000 0.995 181 V HN 0.919 nan 8.190 nan 0.000 0.429 182 N N 3.099 121.942 118.700 0.238 0.000 2.272 182 N HA 0.567 5.307 4.740 -0.000 0.000 0.305 182 N C -1.668 173.939 175.510 0.161 0.000 1.103 182 N CA -0.239 52.878 53.050 0.110 0.000 0.791 182 N CB 2.956 41.465 38.487 0.037 0.000 1.356 182 N HN 0.690 nan 8.380 nan 0.000 0.486 183 Y N 0.958 121.341 120.300 0.138 0.000 2.644 183 Y HA 0.767 5.317 4.550 -0.000 0.000 0.338 183 Y C -1.360 174.615 175.900 0.126 0.000 1.119 183 Y CA -1.215 56.950 58.100 0.108 0.000 1.060 183 Y CB 1.282 39.776 38.460 0.056 0.000 1.294 183 Y HN 0.413 nan 8.280 nan 0.000 0.472 184 I N 2.192 122.989 120.570 0.378 0.000 2.722 184 I HA 0.570 4.740 4.170 -0.000 0.000 0.292 184 I C -2.435 173.913 176.117 0.385 0.000 1.267 184 I CA -0.875 60.605 61.300 0.300 0.000 1.036 184 I CB 2.001 40.095 38.000 0.157 0.000 1.281 184 I HN 0.748 nan 8.210 nan 0.000 0.423 185 F N 8.578 128.663 119.950 0.224 0.000 2.539 185 F HA 0.626 5.153 4.527 -0.000 0.000 0.318 185 F C -2.114 173.776 175.800 0.150 0.000 1.135 185 F CA -0.745 57.346 58.000 0.153 0.000 0.915 185 F CB 1.618 40.672 39.000 0.091 0.000 1.176 185 F HN 0.347 nan 8.300 nan 0.000 0.440 186 F N 7.135 126.524 119.950 -0.936 0.000 2.547 186 F HA 0.590 5.117 4.527 -0.000 0.000 0.316 186 F C -1.539 173.645 175.800 -1.026 0.000 1.121 186 F CA -0.495 57.024 58.000 -0.802 0.000 0.911 186 F CB 1.248 39.947 39.000 -0.502 0.000 1.179 186 F HN 0.525 nan 8.300 nan 0.000 0.443 187 K N 5.340 124.868 120.400 -1.453 0.000 2.553 187 K HA 0.829 5.148 4.320 -0.000 0.000 0.250 187 K C -2.134 173.694 176.600 -1.286 0.000 0.953 187 K CA -0.597 55.009 56.287 -1.135 0.000 0.800 187 K CB 1.807 33.977 32.500 -0.550 0.000 1.243 187 K HN 0.855 nan 8.250 nan 0.000 0.435 188 A N 3.515 125.582 122.820 -1.255 0.000 2.612 188 A HA 0.533 4.852 4.320 -0.000 0.000 0.293 188 A C -1.598 175.679 177.584 -0.513 0.000 1.075 188 A CA -0.956 50.520 52.037 -0.935 0.000 0.680 188 A CB 1.396 19.554 19.000 -1.404 0.000 1.279 188 A HN 0.652 nan 8.150 nan 0.000 0.411 189 K N 0.297 120.588 120.400 -0.181 0.000 2.087 189 K HA 0.375 4.695 4.320 -0.000 0.000 0.255 189 K C -1.025 175.641 176.600 0.109 0.000 0.988 189 K CA -0.252 55.987 56.287 -0.081 0.000 0.915 189 K CB 1.105 33.612 32.500 0.012 0.000 1.043 189 K HN 0.673 nan 8.250 nan 0.000 0.457 190 W N 1.298 122.730 121.300 0.218 0.000 2.150 190 W HA 0.012 4.671 4.660 -0.000 0.000 0.341 190 W C 1.686 178.244 176.519 0.067 0.000 1.276 190 W CA -0.029 57.389 57.345 0.121 0.000 1.238 190 W CB 0.409 29.869 29.460 -0.000 0.000 1.128 190 W HN 0.766 nan 8.180 nan 0.000 0.581 191 E N 0.343 120.730 120.200 0.312 0.000 2.118 191 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 191 E C -0.064 176.589 176.600 0.088 0.000 0.992 191 E CA 1.061 57.557 56.400 0.160 0.000 0.804 191 E CB 0.170 29.927 29.700 0.096 0.000 0.741 191 E HN 0.292 nan 8.360 nan 0.000 0.458 192 T N 0.277 114.862 114.554 0.052 0.000 2.881 192 T HA 0.184 4.534 4.350 -0.000 0.000 0.291 192 T C -0.639 174.022 174.700 -0.065 0.000 0.990 192 T CA -0.535 61.543 62.100 -0.038 0.000 0.976 192 T CB 1.691 70.472 68.868 -0.144 0.000 0.970 192 T HN 0.088 nan 8.240 nan 0.000 0.438 193 S N 2.344 118.051 115.700 0.011 0.000 2.606 193 S HA 0.548 5.018 4.470 -0.000 0.000 0.257 193 S C -0.457 174.078 174.600 -0.108 0.000 1.327 193 S CA -0.335 57.902 58.200 0.063 0.000 0.984 193 S CB 0.083 63.367 63.200 0.139 0.000 0.941 193 S HN 0.400 nan 8.310 nan 0.000 0.576 194 F N 1.978 121.981 119.950 0.088 0.000 2.404 194 F HA 0.348 4.875 4.527 -0.000 0.000 0.339 194 F C 0.678 176.525 175.800 0.078 0.000 1.105 194 F CA -0.796 57.221 58.000 0.029 0.000 1.087 194 F CB 0.839 39.840 39.000 0.002 0.000 1.143 194 F HN 0.638 nan 8.300 nan 0.000 0.491 195 N N 2.578 121.420 118.700 0.237 0.000 2.406 195 N HA -0.085 4.655 4.740 -0.000 0.000 0.265 195 N C 1.293 176.956 175.510 0.254 0.000 1.203 195 N CA 0.007 53.186 53.050 0.215 0.000 0.945 195 N CB 0.130 38.697 38.487 0.134 0.000 1.165 195 N HN 0.565 nan 8.380 nan 0.000 0.485 196 H N 3.178 122.311 119.070 0.104 0.000 2.566 196 H HA -0.060 4.496 4.556 -0.000 0.000 0.285 196 H C 0.093 175.453 175.328 0.053 0.000 1.041 196 H CA 1.201 57.296 56.048 0.078 0.000 1.207 196 H CB 0.149 29.953 29.762 0.070 0.000 1.353 196 H HN 0.589 nan 8.280 nan 0.000 0.604 197 K N 0.001 120.313 120.400 -0.146 0.000 2.352 197 K HA 0.133 4.452 4.320 -0.000 0.000 0.194 197 K C 1.951 178.516 176.600 -0.057 0.000 1.038 197 K CA 0.504 56.671 56.287 -0.201 0.000 1.023 197 K CB 0.507 32.920 32.500 -0.146 0.000 0.840 197 K HN 0.352 nan 8.250 nan 0.000 0.519 198 G N 1.076 109.883 108.800 0.011 0.000 3.233 198 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.227 198 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.227 198 G C 0.054 174.981 174.900 0.044 0.000 1.175 198 G CA -0.019 45.102 45.100 0.036 0.000 0.781 198 G HN 0.033 nan 8.290 nan 0.000 0.542 199 T N 2.225 116.792 114.554 0.022 0.000 2.747 199 T HA 0.381 4.731 4.350 -0.000 0.000 0.301 199 T C -0.223 174.488 174.700 0.017 0.000 0.952 199 T CA -0.232 61.879 62.100 0.018 0.000 0.983 199 T CB 1.263 70.133 68.868 0.004 0.000 0.930 199 T HN 0.086 nan 8.240 nan 0.000 0.494 200 Q N 1.890 121.713 119.800 0.039 0.000 2.248 200 Q HA 0.433 4.773 4.340 -0.000 0.000 0.263 200 Q C -0.014 175.996 176.000 0.017 0.000 1.007 200 Q CA -0.928 54.890 55.803 0.025 0.000 0.877 200 Q CB 1.536 30.294 28.738 0.033 0.000 1.315 200 Q HN 0.546 nan 8.270 nan 0.000 0.454 201 E N 1.134 121.338 120.200 0.006 0.000 2.398 201 E HA 0.122 4.471 4.350 -0.000 0.000 0.263 201 E C -1.045 175.556 176.600 0.001 0.000 1.046 201 E CA 0.439 56.840 56.400 0.002 0.000 0.908 201 E CB 0.636 30.334 29.700 -0.004 0.000 0.963 201 E HN 0.401 nan 8.360 nan 0.000 0.431 202 Q N 1.836 121.639 119.800 0.005 0.000 2.472 202 Q HA 0.208 4.548 4.340 -0.000 0.000 0.281 202 Q C -1.579 174.428 176.000 0.012 0.000 0.997 202 Q CA -0.887 54.917 55.803 0.003 0.000 0.828 202 Q CB 1.206 29.943 28.738 -0.003 0.000 1.443 202 Q HN 0.505 nan 8.270 nan 0.000 0.390 203 D N 1.927 122.320 120.400 -0.013 0.000 2.389 203 D HA 0.190 4.830 4.640 -0.000 0.000 0.247 203 D C -1.075 175.193 176.300 -0.054 0.000 1.128 203 D CA 0.656 54.597 54.000 -0.098 0.000 0.884 203 D CB 0.506 41.185 40.800 -0.201 0.000 1.194 203 D HN 0.281 nan 8.370 nan 0.000 0.441 204 F N 2.845 122.635 119.950 -0.267 0.000 2.507 204 F HA 0.252 4.779 4.527 -0.000 0.000 0.328 204 F C -1.198 174.446 175.800 -0.261 0.000 1.136 204 F CA -0.957 56.962 58.000 -0.135 0.000 0.930 204 F CB 0.820 39.782 39.000 -0.062 0.000 1.166 204 F HN 0.141 nan 8.300 nan 0.000 0.436 205 Y N 6.373 126.423 120.300 -0.417 0.000 2.595 205 Y HA 0.253 4.803 4.550 -0.000 0.000 0.347 205 Y C 1.050 176.822 175.900 -0.213 0.000 1.025 205 Y CA -0.513 57.449 58.100 -0.230 0.000 1.295 205 Y CB 0.548 38.881 38.460 -0.213 0.000 1.147 205 Y HN 0.470 nan 8.280 nan 0.000 0.515 206 V N 1.372 121.364 119.914 0.130 0.000 2.332 206 V HA -0.181 3.938 4.120 -0.000 0.000 0.248 206 V C 1.110 177.271 176.094 0.111 0.000 1.055 206 V CA 2.168 64.589 62.300 0.202 0.000 1.038 206 V CB -0.583 31.351 31.823 0.186 0.000 0.651 206 V HN 0.861 nan 8.190 nan 0.000 0.450 207 T N -4.459 110.156 114.554 0.101 0.000 2.816 207 T HA 0.297 4.647 4.350 -0.000 0.000 0.299 207 T C 0.830 175.601 174.700 0.119 0.000 1.230 207 T CA 0.128 62.277 62.100 0.082 0.000 1.007 207 T CB 1.541 70.448 68.868 0.065 0.000 1.289 207 T HN 0.190 nan 8.240 nan 0.000 0.508 208 S N -0.090 115.660 115.700 0.084 0.000 2.440 208 S HA -0.129 4.340 4.470 -0.000 0.000 0.240 208 S C 1.172 175.848 174.600 0.128 0.000 1.014 208 S CA 1.157 59.415 58.200 0.097 0.000 0.980 208 S CB -0.536 62.677 63.200 0.022 0.000 0.775 208 S HN 0.694 nan 8.310 nan 0.000 0.499 209 E N 0.825 121.079 120.200 0.090 0.000 2.206 209 E HA 0.163 4.512 4.350 -0.000 0.000 0.195 209 E C 0.199 176.831 176.600 0.055 0.000 0.935 209 E CA 0.551 56.991 56.400 0.067 0.000 0.875 209 E CB -0.430 29.296 29.700 0.044 0.000 0.841 209 E HN 0.384 nan 8.360 nan 0.000 0.477 210 T N 2.334 116.920 114.554 0.054 0.000 2.723 210 T HA 0.350 4.700 4.350 -0.000 0.000 0.297 210 T C -0.296 174.417 174.700 0.022 0.000 0.925 210 T CA -0.077 62.045 62.100 0.037 0.000 1.030 210 T CB 0.908 69.805 68.868 0.048 0.000 0.905 210 T HN -0.120 nan 8.240 nan 0.000 0.502 211 V N 4.742 124.633 119.914 -0.039 0.000 2.823 211 V HA 0.918 5.038 4.120 -0.000 0.000 0.312 211 V C -1.076 174.960 176.094 -0.097 0.000 1.072 211 V CA -0.583 61.624 62.300 -0.154 0.000 0.937 211 V CB 2.202 33.781 31.823 -0.407 0.000 1.013 211 V HN 0.586 nan 8.190 nan 0.000 0.430 212 V N 6.291 126.165 119.914 -0.066 0.000 2.971 212 V HA 0.703 4.823 4.120 -0.000 0.000 0.309 212 V C -0.681 175.401 176.094 -0.021 0.000 1.130 212 V CA -0.903 61.380 62.300 -0.027 0.000 0.964 212 V CB 2.384 34.209 31.823 0.004 0.000 1.029 212 V HN 1.043 nan 8.190 nan 0.000 0.427 213 R N 3.346 123.828 120.500 -0.031 0.000 2.490 213 R HA 0.605 4.945 4.340 -0.000 0.000 0.280 213 R C -0.578 175.714 176.300 -0.013 0.000 1.077 213 R CA 0.001 56.089 56.100 -0.020 0.000 1.065 213 R CB 1.165 31.451 30.300 -0.024 0.000 1.003 213 R HN 0.905 nan 8.270 nan 0.000 0.470 214 V N -0.603 119.312 119.914 0.002 0.000 3.012 214 V HA 0.553 4.673 4.120 -0.000 0.000 0.307 214 V C -2.655 173.440 176.094 0.003 0.000 1.166 214 V CA -2.471 59.820 62.300 -0.015 0.000 0.974 214 V CB 2.636 34.424 31.823 -0.058 0.000 1.040 214 V HN 0.596 nan 8.190 nan 0.000 0.428 215 P HA 0.343 nan 4.420 nan 0.000 0.281 215 P C -0.890 176.410 177.300 -0.001 0.000 1.286 215 P CA -0.018 63.081 63.100 -0.001 0.000 0.772 215 P CB 1.231 32.928 31.700 -0.006 0.000 0.862 216 M N 5.383 124.991 119.600 0.014 0.000 2.088 216 M HA 0.324 4.803 4.480 -0.000 0.000 0.346 216 M C -0.170 176.126 176.300 -0.006 0.000 1.111 216 M CA -0.494 54.821 55.300 0.025 0.000 1.017 216 M CB 0.561 33.209 32.600 0.080 0.000 1.568 216 M HN 0.248 nan 8.290 nan 0.000 0.445 217 M N 2.654 122.160 119.600 -0.157 0.000 2.227 217 M HA 0.595 5.075 4.480 -0.000 0.000 0.316 217 M C -0.040 176.103 176.300 -0.262 0.000 1.144 217 M CA -0.441 54.667 55.300 -0.320 0.000 1.121 217 M CB 1.276 33.364 32.600 -0.853 0.000 1.440 217 M HN 0.788 nan 8.290 nan 0.000 0.473 218 S N 0.892 116.494 115.700 -0.164 0.000 2.550 218 S HA 0.820 5.290 4.470 -0.000 0.000 0.270 218 S C -1.122 173.524 174.600 0.077 0.000 1.145 218 S CA -1.123 56.946 58.200 -0.219 0.000 0.852 218 S CB 2.760 65.649 63.200 -0.518 0.000 1.119 218 S HN 0.907 nan 8.310 nan 0.000 0.465 219 R N 0.736 121.234 120.500 -0.004 0.000 2.633 219 R HA 0.309 4.649 4.340 -0.000 0.000 0.256 219 R C -1.984 174.328 176.300 0.020 0.000 1.131 219 R CA -0.241 55.885 56.100 0.043 0.000 0.994 219 R CB 1.555 31.875 30.300 0.034 0.000 1.261 219 R HN 0.890 nan 8.270 nan 0.000 0.446 220 E N 3.144 123.331 120.200 -0.022 0.000 2.200 220 E HA 0.231 4.581 4.350 -0.000 0.000 0.283 220 E C -1.294 175.265 176.600 -0.068 0.000 1.015 220 E CA -0.352 56.041 56.400 -0.011 0.000 0.819 220 E CB 1.089 30.767 29.700 -0.038 0.000 1.081 220 E HN 0.497 nan 8.360 nan 0.000 0.397 221 D N 2.714 123.059 120.400 -0.091 0.000 2.713 221 D HA 0.051 4.691 4.640 -0.000 0.000 0.306 221 D C -1.539 174.510 176.300 -0.418 0.000 1.299 221 D CA -0.571 53.185 54.000 -0.407 0.000 0.823 221 D CB 1.500 41.775 40.800 -0.876 0.000 1.353 221 D HN 0.330 nan 8.370 nan 0.000 0.447 222 Q N 1.375 120.894 119.800 -0.468 0.000 2.441 222 Q HA 0.337 4.676 4.340 -0.000 0.000 0.234 222 Q C -1.429 174.326 176.000 -0.409 0.000 1.078 222 Q CA -0.005 55.613 55.803 -0.308 0.000 0.907 222 Q CB -0.138 28.456 28.738 -0.240 0.000 1.269 222 Q HN 0.234 nan 8.270 nan 0.000 0.502 223 Y N 0.714 120.934 120.300 -0.133 0.000 2.387 223 Y HA 0.299 4.849 4.550 -0.000 0.000 0.330 223 Y C 0.069 175.929 175.900 -0.066 0.000 1.133 223 Y CA -0.798 57.225 58.100 -0.127 0.000 1.152 223 Y CB 1.106 39.529 38.460 -0.061 0.000 1.215 223 Y HN 0.478 nan 8.280 nan 0.000 0.466 224 H N 1.818 120.934 119.070 0.076 0.000 2.899 224 H HA 0.104 4.660 4.556 -0.000 0.000 0.303 224 H C -1.137 174.250 175.328 0.097 0.000 1.042 224 H CA 0.289 56.294 56.048 -0.072 0.000 1.479 224 H CB 0.282 29.727 29.762 -0.528 0.000 1.493 224 H HN 0.606 nan 8.280 nan 0.000 0.534 225 Y N 4.247 124.739 120.300 0.320 0.000 2.605 225 Y HA 0.532 5.081 4.550 -0.000 0.000 0.343 225 Y C -1.813 174.302 175.900 0.359 0.000 1.036 225 Y CA -1.150 57.137 58.100 0.311 0.000 1.065 225 Y CB 1.448 40.009 38.460 0.168 0.000 1.288 225 Y HN 0.491 nan 8.280 nan 0.000 0.481 226 L N 5.553 126.385 121.223 -0.651 0.000 2.653 226 L HA 0.516 4.855 4.340 -0.000 0.000 0.257 226 L C -2.481 173.903 176.870 -0.809 0.000 0.969 226 L CA -0.725 53.781 54.840 -0.556 0.000 0.869 226 L CB 2.219 43.987 42.059 -0.485 0.000 1.439 226 L HN 0.835 nan 8.230 nan 0.000 0.414 227 L N 4.014 124.982 121.223 -0.426 0.000 2.406 227 L HA 0.400 4.740 4.340 -0.000 0.000 0.270 227 L C -1.268 175.520 176.870 -0.137 0.000 0.982 227 L CA -0.302 54.374 54.840 -0.273 0.000 0.843 227 L CB 1.665 43.658 42.059 -0.110 0.000 1.225 227 L HN 0.685 nan 8.230 nan 0.000 0.412 228 D N 4.825 125.163 120.400 -0.104 0.000 2.456 228 D HA 0.191 4.830 4.640 -0.000 0.000 0.219 228 D C 1.093 177.404 176.300 0.017 0.000 1.126 228 D CA -0.252 53.760 54.000 0.019 0.000 0.890 228 D CB 0.997 41.910 40.800 0.189 0.000 1.025 228 D HN 0.537 nan 8.370 nan 0.000 0.511 229 R N 2.402 122.907 120.500 0.009 0.000 2.193 229 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 229 R C 1.364 177.671 176.300 0.012 0.000 1.110 229 R CA 0.700 56.805 56.100 0.008 0.000 0.988 229 R CB 0.243 30.547 30.300 0.006 0.000 0.871 229 R HN 0.433 nan 8.270 nan 0.000 0.458 230 N N 0.500 119.211 118.700 0.017 0.000 2.132 230 N HA -0.111 4.629 4.740 -0.000 0.000 0.187 230 N C 1.574 177.093 175.510 0.016 0.000 1.038 230 N CA 0.981 54.036 53.050 0.009 0.000 0.846 230 N CB -0.187 38.297 38.487 -0.004 0.000 1.012 230 N HN 0.054 nan 8.380 nan 0.000 0.429 231 L N 1.145 122.392 121.223 0.041 0.000 2.395 231 L HA 0.110 4.449 4.340 -0.000 0.000 0.218 231 L C 0.424 177.327 176.870 0.054 0.000 1.130 231 L CA 0.681 55.554 54.840 0.054 0.000 0.826 231 L CB -0.552 41.579 42.059 0.120 0.000 0.941 231 L HN 0.112 nan 8.230 nan 0.000 0.451 232 S N -1.072 114.653 115.700 0.042 0.000 3.866 232 S HA -0.152 4.318 4.470 -0.000 0.000 0.427 232 S C -0.110 174.499 174.600 0.016 0.000 0.891 232 S CA 0.317 58.530 58.200 0.022 0.000 1.275 232 S CB -1.739 61.470 63.200 0.016 0.000 0.872 232 S HN 0.657 nan 8.310 nan 0.000 0.562 233 C N 0.983 120.281 119.300 -0.004 0.000 3.285 233 C HA 0.844 5.304 4.460 -0.000 0.000 0.325 233 C C -0.540 174.363 174.990 -0.145 0.000 1.304 233 C CA -1.235 57.754 59.018 -0.049 0.000 1.319 233 C CB 1.609 29.331 27.740 -0.029 0.000 1.640 233 C HN 0.727 nan 8.230 nan 0.000 0.477 234 R N 1.061 121.468 120.500 -0.156 0.000 2.460 234 R HA 0.806 5.146 4.340 -0.000 0.000 0.303 234 R C -1.099 175.016 176.300 -0.307 0.000 0.968 234 R CA -0.447 55.501 56.100 -0.254 0.000 0.889 234 R CB 2.030 32.301 30.300 -0.049 0.000 1.123 234 R HN 0.691 nan 8.270 nan 0.000 0.455 235 V N 3.386 123.016 119.914 -0.474 0.000 2.555 235 V HA 0.527 4.647 4.120 -0.000 0.000 0.302 235 V C -0.423 175.664 176.094 -0.010 0.000 1.038 235 V CA -0.789 61.298 62.300 -0.355 0.000 0.887 235 V CB 2.018 33.386 31.823 -0.758 0.000 0.991 235 V HN 0.431 nan 8.190 nan 0.000 0.434 236 V N 2.255 122.249 119.914 0.133 0.000 2.789 236 V HA 0.828 4.948 4.120 -0.000 0.000 0.311 236 V C 0.385 176.559 176.094 0.133 0.000 1.073 236 V CA -0.421 61.997 62.300 0.195 0.000 0.921 236 V CB 2.335 34.242 31.823 0.140 0.000 1.009 236 V HN 1.003 nan 8.190 nan 0.000 0.426 237 G N 1.988 110.784 108.800 -0.008 0.000 2.372 237 G HA2 0.612 4.572 3.960 -0.000 0.000 0.323 237 G HA3 0.612 4.572 3.960 -0.000 0.000 0.323 237 G C -1.189 173.772 174.900 0.101 0.000 1.152 237 G CA -0.431 44.639 45.100 -0.051 0.000 0.906 237 G HN 0.577 nan 8.290 nan 0.000 0.460 238 V N 5.052 125.042 119.914 0.127 0.000 2.349 238 V HA 0.393 4.513 4.120 -0.000 0.000 0.284 238 V C -1.999 174.151 176.094 0.093 0.000 1.014 238 V CA -1.567 60.801 62.300 0.114 0.000 0.826 238 V CB 1.809 33.625 31.823 -0.012 0.000 1.009 238 V HN 0.692 nan 8.190 nan 0.000 0.431 239 P HA 0.342 nan 4.420 nan 0.000 0.277 239 P C -1.358 176.039 177.300 0.162 0.000 1.240 239 P CA -0.163 63.008 63.100 0.119 0.000 0.798 239 P CB 1.156 32.929 31.700 0.122 0.000 0.979 240 Y N -0.712 119.821 120.300 0.388 0.000 2.596 240 Y HA 0.267 4.817 4.550 -0.000 0.000 0.326 240 Y C 1.594 177.660 175.900 0.277 0.000 1.167 240 Y CA -0.472 57.833 58.100 0.342 0.000 1.246 240 Y CB 0.815 39.489 38.460 0.357 0.000 1.347 240 Y HN 0.290 nan 8.280 nan 0.000 0.515 241 Q N 1.150 121.206 119.800 0.426 0.000 2.945 241 Q HA 0.361 4.701 4.340 -0.000 0.000 0.323 241 Q C -0.017 176.112 176.000 0.215 0.000 1.188 241 Q CA -0.110 55.846 55.803 0.256 0.000 0.929 241 Q CB -0.326 28.522 28.738 0.183 0.000 1.531 241 Q HN 0.836 nan 8.270 nan 0.000 0.444 242 G N 0.572 109.462 108.800 0.150 0.000 2.427 242 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.306 242 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.306 242 G C -1.371 173.335 174.900 -0.323 0.000 1.280 242 G CA -0.914 43.902 45.100 -0.473 0.000 0.837 242 G HN 0.169 nan 8.290 nan 0.000 0.482 243 N N 0.868 119.199 118.700 -0.615 0.000 3.124 243 N HA 0.604 5.344 4.740 -0.000 0.000 0.284 243 N C -0.191 175.451 175.510 0.221 0.000 1.209 243 N CA 0.722 53.707 53.050 -0.108 0.000 1.149 243 N CB -0.096 38.325 38.487 -0.110 0.000 1.434 243 N HN 1.031 nan 8.380 nan 0.000 0.529 244 A N 0.511 123.591 122.820 0.432 0.000 2.599 244 A HA 0.656 4.976 4.320 -0.000 0.000 0.294 244 A C -0.943 176.985 177.584 0.573 0.000 1.055 244 A CA -0.731 51.621 52.037 0.524 0.000 0.683 244 A CB 0.952 20.368 19.000 0.694 0.000 1.278 244 A HN 0.228 nan 8.150 nan 0.000 0.412 245 T N 0.695 115.503 114.554 0.423 0.000 2.903 245 T HA 0.764 5.113 4.350 -0.000 0.000 0.299 245 T C -0.191 174.678 174.700 0.282 0.000 1.093 245 T CA 0.174 62.464 62.100 0.316 0.000 1.002 245 T CB 1.843 70.818 68.868 0.179 0.000 1.127 245 T HN 1.758 nan 8.240 nan 0.000 0.488 246 A N 2.489 125.400 122.820 0.151 0.000 2.305 246 A HA 0.838 5.158 4.320 -0.000 0.000 0.322 246 A C -0.813 176.688 177.584 -0.138 0.000 1.187 246 A CA -0.653 51.411 52.037 0.046 0.000 0.825 246 A CB 0.302 19.412 19.000 0.182 0.000 1.164 246 A HN 0.788 nan 8.150 nan 0.000 0.498 247 L N 2.379 123.437 121.223 -0.276 0.000 2.343 247 L HA 0.479 4.819 4.340 -0.000 0.000 0.278 247 L C -1.489 175.193 176.870 -0.314 0.000 0.996 247 L CA -0.146 54.611 54.840 -0.139 0.000 0.831 247 L CB 1.411 43.520 42.059 0.082 0.000 1.232 247 L HN 0.681 nan 8.230 nan 0.000 0.413 248 F N 3.867 123.884 119.950 0.112 0.000 2.411 248 F HA 0.476 5.003 4.527 -0.000 0.000 0.352 248 F C 0.025 175.827 175.800 0.002 0.000 1.123 248 F CA -0.639 57.415 58.000 0.090 0.000 1.044 248 F CB 1.568 40.624 39.000 0.092 0.000 1.135 248 F HN 0.199 nan 8.300 nan 0.000 0.461 249 I N 4.677 125.322 120.570 0.126 0.000 2.339 249 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 249 I C -0.833 175.309 176.117 0.042 0.000 0.994 249 I CA -0.547 60.740 61.300 -0.022 0.000 1.191 249 I CB 1.471 39.431 38.000 -0.067 0.000 1.343 249 I HN 0.362 nan 8.210 nan 0.000 0.458 250 L N 10.377 131.603 121.223 0.004 0.000 2.295 250 L HA 0.687 5.027 4.340 -0.000 0.000 0.281 250 L C -2.446 174.424 176.870 0.001 0.000 1.018 250 L CA -1.777 53.078 54.840 0.025 0.000 0.841 250 L CB 0.830 42.908 42.059 0.031 0.000 1.218 250 L HN 0.317 nan 8.230 nan 0.000 0.424 251 P HA 0.274 nan 4.420 nan 0.000 0.276 251 P C -0.749 176.552 177.300 0.001 0.000 1.244 251 P CA -0.409 62.699 63.100 0.014 0.000 0.801 251 P CB 1.008 32.730 31.700 0.037 0.000 1.006 252 S N 0.382 116.081 115.700 -0.002 0.000 2.600 252 S HA 0.100 4.569 4.470 -0.000 0.000 0.265 252 S C 0.323 174.913 174.600 -0.017 0.000 1.325 252 S CA -0.741 57.452 58.200 -0.012 0.000 1.002 252 S CB -0.162 63.033 63.200 -0.009 0.000 0.921 252 S HN 0.475 nan 8.310 nan 0.000 0.554 253 E N 0.430 120.611 120.200 -0.032 0.000 2.765 253 E HA 0.100 4.450 4.350 -0.000 0.000 0.256 253 E C 1.216 177.804 176.600 -0.020 0.000 0.935 253 E CA 0.846 57.222 56.400 -0.039 0.000 0.954 253 E CB -1.109 28.558 29.700 -0.056 0.000 0.908 253 E HN 1.399 nan 8.360 nan 0.000 0.500 254 G N 3.151 111.943 108.800 -0.013 0.000 2.168 254 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 254 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 254 G C 0.579 175.484 174.900 0.010 0.000 0.997 254 G CA 0.603 45.703 45.100 -0.000 0.000 0.708 254 G HN 0.407 nan 8.290 nan 0.000 0.520 255 K N -0.962 119.446 120.400 0.013 0.000 2.374 255 K HA 0.365 4.685 4.320 -0.000 0.000 0.202 255 K C 1.987 178.610 176.600 0.038 0.000 1.040 255 K CA 0.349 56.650 56.287 0.022 0.000 1.085 255 K CB 0.044 32.554 32.500 0.017 0.000 0.873 255 K HN 0.424 nan 8.250 nan 0.000 0.539 256 M N 1.295 120.923 119.600 0.046 0.000 2.082 256 M HA -0.178 4.302 4.480 -0.000 0.000 0.258 256 M C 1.886 178.235 176.300 0.082 0.000 1.069 256 M CA 1.869 57.212 55.300 0.071 0.000 1.102 256 M CB -0.208 32.442 32.600 0.082 0.000 1.336 256 M HN -0.030 nan 8.290 nan 0.000 0.404 257 Q N 0.208 120.050 119.800 0.070 0.000 2.112 257 Q HA -0.270 4.070 4.340 -0.000 0.000 0.206 257 Q C 2.158 178.194 176.000 0.060 0.000 0.987 257 Q CA 2.385 58.229 55.803 0.070 0.000 0.858 257 Q CB -0.642 28.126 28.738 0.050 0.000 0.905 257 Q HN 0.847 nan 8.270 nan 0.000 0.420 258 Q N -0.108 119.718 119.800 0.044 0.000 2.050 258 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 258 Q C 2.040 178.059 176.000 0.032 0.000 0.980 258 Q CA 2.371 58.192 55.803 0.031 0.000 0.840 258 Q CB -0.041 28.711 28.738 0.024 0.000 0.898 258 Q HN 0.335 nan 8.270 nan 0.000 0.424 259 V N -1.533 118.410 119.914 0.049 0.000 2.358 259 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 259 V C 1.754 177.865 176.094 0.029 0.000 1.047 259 V CA 2.081 64.414 62.300 0.054 0.000 1.035 259 V CB -0.852 31.031 31.823 0.101 0.000 0.658 259 V HN 0.349 nan 8.190 nan 0.000 0.452 260 E N 1.120 121.362 120.200 0.070 0.000 2.085 260 E HA -0.224 4.125 4.350 -0.000 0.000 0.194 260 E C 2.150 178.798 176.600 0.081 0.000 0.994 260 E CA 1.683 58.151 56.400 0.112 0.000 0.801 260 E CB -0.370 29.490 29.700 0.267 0.000 0.743 260 E HN 0.640 nan 8.360 nan 0.000 0.453 261 N N 0.267 119.001 118.700 0.056 0.000 2.166 261 N HA -0.104 4.635 4.740 -0.000 0.000 0.186 261 N C 1.741 177.232 175.510 -0.031 0.000 1.019 261 N CA 1.347 54.413 53.050 0.026 0.000 0.856 261 N CB -0.502 37.995 38.487 0.018 0.000 0.993 261 N HN 0.243 nan 8.380 nan 0.000 0.426 262 G N 0.143 108.904 108.800 -0.065 0.000 2.777 262 G HA2 0.121 4.080 3.960 -0.000 0.000 0.211 262 G HA3 0.121 4.080 3.960 -0.000 0.000 0.211 262 G C 0.550 175.274 174.900 -0.292 0.000 1.149 262 G CA -0.275 44.740 45.100 -0.142 0.000 0.785 262 G HN 0.135 nan 8.290 nan 0.000 0.536 263 L N 1.484 122.502 121.223 -0.343 0.000 2.503 263 L HA 0.340 4.680 4.340 -0.000 0.000 0.287 263 L C 0.704 177.024 176.870 -0.917 0.000 1.252 263 L CA 0.417 54.814 54.840 -0.738 0.000 0.835 263 L CB 0.518 42.159 42.059 -0.696 0.000 1.099 263 L HN 0.364 nan 8.230 nan 0.000 0.516 264 S N -0.591 114.228 115.700 -1.468 0.000 2.688 264 S HA 0.101 4.570 4.470 -0.000 0.000 0.269 264 S C -0.010 174.298 174.600 -0.486 0.000 1.060 264 S CA -0.870 56.859 58.200 -0.785 0.000 0.844 264 S CB 1.189 64.171 63.200 -0.364 0.000 1.095 264 S HN 0.537 nan 8.310 nan 0.000 0.466 265 E N 0.897 121.124 120.200 0.045 0.000 2.153 265 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 265 E C 1.735 178.299 176.600 -0.061 0.000 0.988 265 E CA 1.712 58.185 56.400 0.122 0.000 0.811 265 E CB -0.068 29.709 29.700 0.128 0.000 0.746 265 E HN 0.577 nan 8.360 nan 0.000 0.466 266 K N -0.708 119.610 120.400 -0.137 0.000 2.007 266 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 266 K C 2.010 178.435 176.600 -0.292 0.000 1.047 266 K CA 1.659 57.843 56.287 -0.171 0.000 0.937 266 K CB -0.201 32.210 32.500 -0.149 0.000 0.718 266 K HN 0.054 nan 8.250 nan 0.000 0.438 267 T N 2.023 116.305 114.554 -0.453 0.000 2.737 267 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 267 T C 1.614 175.791 174.700 -0.872 0.000 1.040 267 T CA 1.411 63.072 62.100 -0.732 0.000 1.142 267 T CB -0.184 68.098 68.868 -0.977 0.000 0.861 267 T HN 0.154 nan 8.240 nan 0.000 0.456 268 L N 0.956 121.817 121.223 -0.603 0.000 2.141 268 L HA 0.056 4.396 4.340 -0.000 0.000 0.209 268 L C 2.375 179.177 176.870 -0.114 0.000 1.094 268 L CA 1.512 56.176 54.840 -0.293 0.000 0.763 268 L CB -0.371 41.655 42.059 -0.054 0.000 0.908 268 L HN 0.093 nan 8.230 nan 0.000 0.437 269 R N -0.360 120.062 120.500 -0.131 0.000 2.066 269 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 269 R C 2.263 178.514 176.300 -0.080 0.000 1.131 269 R CA 1.540 57.601 56.100 -0.065 0.000 0.955 269 R CB -0.478 29.785 30.300 -0.062 0.000 0.851 269 R HN 0.352 nan 8.270 nan 0.000 0.432 270 K N 0.486 120.795 120.400 -0.151 0.000 2.001 270 K HA -0.215 4.104 4.320 -0.000 0.000 0.214 270 K C 1.883 178.444 176.600 -0.066 0.000 1.050 270 K CA 1.815 58.026 56.287 -0.127 0.000 0.934 270 K CB -0.183 32.200 32.500 -0.196 0.000 0.718 270 K HN 0.152 nan 8.250 nan 0.000 0.443 271 W N 0.796 121.928 121.300 -0.280 0.000 2.325 271 W HA -0.191 4.469 4.660 -0.000 0.000 0.299 271 W C 2.040 178.108 176.519 -0.753 0.000 1.215 271 W CA 0.597 57.632 57.345 -0.516 0.000 1.244 271 W CB -0.987 28.201 29.460 -0.453 0.000 1.140 271 W HN 0.223 nan 8.180 nan 0.000 0.523 272 L N 0.514 121.677 121.223 -0.101 0.000 2.093 272 L HA -0.154 4.185 4.340 -0.000 0.000 0.208 272 L C 2.146 179.059 176.870 0.072 0.000 1.085 272 L CA 2.004 56.881 54.840 0.062 0.000 0.755 272 L CB -1.097 41.051 42.059 0.148 0.000 0.904 272 L HN 0.047 nan 8.230 nan 0.000 0.435 273 K N -2.467 117.934 120.400 0.001 0.000 2.410 273 K HA 0.116 4.435 4.320 -0.000 0.000 0.200 273 K C 1.392 177.994 176.600 0.003 0.000 1.023 273 K CA 0.474 56.774 56.287 0.021 0.000 1.149 273 K CB 0.028 32.535 32.500 0.012 0.000 0.859 273 K HN 0.137 nan 8.250 nan 0.000 0.514 274 M N 0.165 119.728 119.600 -0.061 0.000 2.308 274 M HA 0.357 4.836 4.480 -0.000 0.000 0.269 274 M C -0.649 175.635 176.300 -0.027 0.000 1.040 274 M CA -0.366 54.899 55.300 -0.059 0.000 1.024 274 M CB 0.594 33.139 32.600 -0.092 0.000 1.465 274 M HN 0.078 nan 8.290 nan 0.000 0.517 275 F N 1.771 121.731 119.950 0.016 0.000 2.490 275 F HA 0.164 4.691 4.527 -0.001 0.000 0.336 275 F C 0.233 176.089 175.800 0.093 0.000 1.178 275 F CA 0.388 58.401 58.000 0.021 0.000 1.301 275 F CB 0.566 39.505 39.000 -0.101 0.000 1.175 275 F HN -0.106 nan 8.300 nan 0.000 0.593 276 K N 2.063 122.741 120.400 0.462 0.000 2.569 276 K HA 0.161 4.481 4.320 -0.000 0.000 0.259 276 K C -1.268 175.538 176.600 0.344 0.000 0.932 276 K CA -1.147 55.349 56.287 0.347 0.000 0.833 276 K CB 1.950 34.588 32.500 0.231 0.000 1.340 276 K HN 0.339 nan 8.250 nan 0.000 0.429 277 K N 2.342 122.880 120.400 0.230 0.000 2.436 277 K HA 0.139 4.458 4.320 -0.000 0.000 0.275 277 K C -0.179 176.475 176.600 0.090 0.000 0.999 277 K CA 0.301 56.631 56.287 0.071 0.000 0.980 277 K CB 0.791 33.259 32.500 -0.053 0.000 0.919 277 K HN 0.550 nan 8.250 nan 0.000 0.484 278 R N 1.759 122.298 120.500 0.067 0.000 2.584 278 R HA 0.046 4.385 4.340 -0.000 0.000 0.276 278 R C -1.232 175.057 176.300 -0.018 0.000 1.046 278 R CA -0.700 55.414 56.100 0.024 0.000 0.906 278 R CB 1.248 31.550 30.300 0.004 0.000 1.215 278 R HN 0.362 nan 8.270 nan 0.000 0.449 279 Q N 3.443 123.219 119.800 -0.040 0.000 2.286 279 Q HA 0.307 4.647 4.340 -0.000 0.000 0.265 279 Q C -1.564 174.412 176.000 -0.041 0.000 1.080 279 Q CA 0.300 56.077 55.803 -0.044 0.000 0.906 279 Q CB 0.600 29.311 28.738 -0.044 0.000 1.227 279 Q HN 0.454 nan 8.270 nan 0.000 0.409 280 L N 3.060 124.298 121.223 0.025 0.000 2.409 280 L HA 0.480 4.819 4.340 -0.000 0.000 0.262 280 L C -1.208 175.702 176.870 0.067 0.000 0.992 280 L CA -0.422 54.426 54.840 0.014 0.000 0.817 280 L CB 2.461 44.515 42.059 -0.007 0.000 1.350 280 L HN 0.739 nan 8.230 nan 0.000 0.411 281 E N 3.153 123.346 120.200 -0.012 0.000 2.070 281 E HA 0.345 4.695 4.350 -0.000 0.000 0.261 281 E C -1.398 175.104 176.600 -0.163 0.000 0.926 281 E CA -0.716 55.644 56.400 -0.066 0.000 0.760 281 E CB 0.945 30.621 29.700 -0.040 0.000 1.133 281 E HN 0.506 nan 8.360 nan 0.000 0.420 282 L N 5.223 126.321 121.223 -0.208 0.000 2.331 282 L HA 0.283 4.622 4.340 -0.000 0.000 0.278 282 L C -1.604 175.049 176.870 -0.360 0.000 1.106 282 L CA -0.075 54.599 54.840 -0.277 0.000 0.824 282 L CB 0.359 42.151 42.059 -0.445 0.000 1.142 282 L HN 0.451 nan 8.230 nan 0.000 0.443 283 Y N 5.996 126.239 120.300 -0.095 0.000 2.376 283 Y HA 0.570 5.119 4.550 -0.000 0.000 0.326 283 Y C -0.744 175.065 175.900 -0.151 0.000 0.970 283 Y CA -0.566 57.474 58.100 -0.099 0.000 1.248 283 Y CB 1.608 40.035 38.460 -0.054 0.000 1.117 283 Y HN 0.484 nan 8.280 nan 0.000 0.476 284 L N 7.568 128.703 121.223 -0.146 0.000 2.362 284 L HA 0.719 5.059 4.340 -0.000 0.000 0.275 284 L C -2.640 174.133 176.870 -0.162 0.000 0.998 284 L CA -2.615 52.092 54.840 -0.222 0.000 0.820 284 L CB 1.897 43.675 42.059 -0.468 0.000 1.270 284 L HN 0.233 nan 8.230 nan 0.000 0.415 285 P HA 0.053 nan 4.420 nan 0.000 0.271 285 P C -1.247 176.105 177.300 0.087 0.000 1.218 285 P CA -0.370 62.761 63.100 0.051 0.000 0.780 285 P CB 0.736 32.483 31.700 0.079 0.000 0.901 286 K N 3.281 123.686 120.400 0.008 0.000 2.297 286 K HA 0.314 4.634 4.320 -0.000 0.000 0.286 286 K C -0.438 176.198 176.600 0.061 0.000 1.053 286 K CA -0.206 56.062 56.287 -0.031 0.000 0.940 286 K CB -0.074 32.398 32.500 -0.046 0.000 1.019 286 K HN 0.472 nan 8.250 nan 0.000 0.475 287 F N -0.254 119.674 119.950 -0.037 0.000 2.715 287 F HA 0.601 5.128 4.527 -0.000 0.000 0.318 287 F C -1.200 174.580 175.800 -0.034 0.000 1.141 287 F CA -1.066 56.901 58.000 -0.056 0.000 0.950 287 F CB 1.680 40.633 39.000 -0.079 0.000 1.374 287 F HN 0.270 nan 8.300 nan 0.000 0.477 288 S N 1.505 117.343 115.700 0.229 0.000 2.626 288 S HA 0.758 5.228 4.470 -0.000 0.000 0.275 288 S C -1.331 173.359 174.600 0.150 0.000 1.175 288 S CA -0.538 57.714 58.200 0.086 0.000 0.982 288 S CB 0.650 63.840 63.200 -0.016 0.000 1.093 288 S HN 1.139 nan 8.310 nan 0.000 0.472 289 I N 1.569 122.204 120.570 0.108 0.000 2.969 289 I HA 0.893 5.063 4.170 -0.000 0.000 0.307 289 I C -1.163 174.971 176.117 0.029 0.000 1.149 289 I CA -1.047 60.300 61.300 0.078 0.000 1.008 289 I CB 2.325 40.397 38.000 0.119 0.000 1.232 289 I HN 0.700 nan 8.210 nan 0.000 0.435 290 E N 2.451 122.714 120.200 0.104 0.000 2.331 290 E HA 0.760 5.110 4.350 -0.000 0.000 0.275 290 E C -1.285 175.431 176.600 0.194 0.000 0.895 290 E CA -1.042 55.454 56.400 0.159 0.000 0.753 290 E CB 2.258 32.011 29.700 0.089 0.000 1.216 290 E HN 0.955 nan 8.360 nan 0.000 0.434 291 G N 0.308 109.282 108.800 0.289 0.000 2.482 291 G HA2 0.514 4.474 3.960 -0.000 0.000 0.317 291 G HA3 0.514 4.474 3.960 -0.000 0.000 0.317 291 G C -1.270 173.559 174.900 -0.118 0.000 1.241 291 G CA -0.818 44.357 45.100 0.125 0.000 0.967 291 G HN 0.346 nan 8.290 nan 0.000 0.482 292 S N 0.655 115.952 115.700 -0.671 0.000 2.779 292 S HA 0.666 5.135 4.470 -0.000 0.000 0.293 292 S C -1.544 172.685 174.600 -0.618 0.000 1.150 292 S CA -0.619 57.344 58.200 -0.394 0.000 1.057 292 S CB 0.126 63.209 63.200 -0.195 0.000 1.021 292 S HN 0.442 nan 8.310 nan 0.000 0.485 293 Y N 1.850 122.214 120.300 0.108 0.000 2.499 293 Y HA 0.514 5.064 4.550 -0.000 0.000 0.347 293 Y C 0.187 176.106 175.900 0.031 0.000 0.987 293 Y CA -1.085 57.042 58.100 0.045 0.000 1.044 293 Y CB 1.203 39.664 38.460 0.002 0.000 1.245 293 Y HN 0.364 nan 8.280 nan 0.000 0.461 294 Q N 3.360 123.232 119.800 0.120 0.000 2.673 294 Q HA 0.253 4.593 4.340 -0.000 0.000 0.224 294 Q C 0.825 176.819 176.000 -0.010 0.000 1.226 294 Q CA 0.037 55.861 55.803 0.035 0.000 1.019 294 Q CB 0.674 29.401 28.738 -0.018 0.000 1.312 294 Q HN 0.912 nan 8.270 nan 0.000 0.566 295 L N 1.083 122.319 121.223 0.023 0.000 2.261 295 L HA -0.234 4.106 4.340 -0.000 0.000 0.216 295 L C 2.257 179.004 176.870 -0.205 0.000 1.114 295 L CA 1.112 55.929 54.840 -0.037 0.000 0.777 295 L CB -0.249 41.840 42.059 0.051 0.000 0.910 295 L HN 0.491 nan 8.230 nan 0.000 0.440 296 E N 0.349 120.339 120.200 -0.350 0.000 2.338 296 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 296 E C 1.471 177.588 176.600 -0.805 0.000 1.007 296 E CA 0.949 56.718 56.400 -1.053 0.000 0.849 296 E CB -0.099 29.147 29.700 -0.757 0.000 0.774 296 E HN 0.431 nan 8.360 nan 0.000 0.506 297 K N 0.858 121.027 120.400 -0.384 0.000 2.284 297 K HA 0.056 4.376 4.320 -0.000 0.000 0.198 297 K C 2.226 178.712 176.600 -0.189 0.000 1.048 297 K CA 1.017 57.154 56.287 -0.252 0.000 0.987 297 K CB 0.470 32.880 32.500 -0.149 0.000 0.800 297 K HN 0.233 nan 8.250 nan 0.000 0.486 298 V N -1.357 118.455 119.914 -0.171 0.000 3.307 298 V HA 0.085 4.205 4.120 -0.000 0.000 0.253 298 V C 1.819 177.842 176.094 -0.118 0.000 1.149 298 V CA 0.514 62.730 62.300 -0.141 0.000 1.112 298 V CB -0.323 31.402 31.823 -0.164 0.000 0.777 298 V HN 0.043 nan 8.190 nan 0.000 0.464 299 L N 0.779 121.947 121.223 -0.092 0.000 2.141 299 L HA 0.038 4.378 4.340 -0.000 0.000 0.209 299 L C 0.117 177.030 176.870 0.071 0.000 1.094 299 L CA 1.633 56.494 54.840 0.035 0.000 0.763 299 L CB -1.568 40.610 42.059 0.198 0.000 0.908 299 L HN 0.351 nan 8.230 nan 0.000 0.437 300 P HA -0.137 nan 4.420 nan 0.000 0.221 300 P C 1.529 178.846 177.300 0.028 0.000 1.145 300 P CA 1.205 64.343 63.100 0.064 0.000 0.795 300 P CB 0.057 31.770 31.700 0.022 0.000 0.775 301 S N -0.119 115.575 115.700 -0.010 0.000 2.419 301 S HA -0.036 4.434 4.470 -0.000 0.000 0.235 301 S C 1.544 176.144 174.600 -0.000 0.000 1.019 301 S CA 0.822 59.011 58.200 -0.020 0.000 0.982 301 S CB -0.603 62.564 63.200 -0.054 0.000 0.789 301 S HN 0.220 nan 8.310 nan 0.000 0.490 302 L N 0.456 121.693 121.223 0.023 0.000 2.685 302 L HA 0.295 4.635 4.340 -0.000 0.000 0.233 302 L C 1.405 178.321 176.870 0.076 0.000 1.173 302 L CA 0.234 55.106 54.840 0.053 0.000 0.961 302 L CB -0.853 41.259 42.059 0.088 0.000 1.217 302 L HN 0.419 nan 8.230 nan 0.000 0.478 303 G N 1.510 110.348 108.800 0.064 0.000 2.160 303 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 303 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 303 G C 0.144 175.096 174.900 0.086 0.000 1.008 303 G CA -0.073 45.066 45.100 0.066 0.000 0.724 303 G HN 0.408 nan 8.290 nan 0.000 0.514 304 I N 1.905 122.550 120.570 0.126 0.000 2.503 304 I HA 0.329 4.499 4.170 -0.000 0.000 0.277 304 I C 1.201 177.488 176.117 0.284 0.000 1.078 304 I CA 0.207 61.598 61.300 0.152 0.000 1.184 304 I CB 1.036 39.136 38.000 0.168 0.000 1.353 304 I HN 0.234 nan 8.210 nan 0.000 0.490 305 S N 1.632 117.457 115.700 0.209 0.000 2.741 305 S HA 0.055 4.524 4.470 -0.000 0.000 0.245 305 S C 1.387 176.123 174.600 0.227 0.000 1.083 305 S CA -0.129 58.260 58.200 0.314 0.000 0.873 305 S CB -0.018 63.286 63.200 0.173 0.000 0.814 305 S HN 0.432 nan 8.310 nan 0.000 0.476 306 N N 2.485 121.241 118.700 0.093 0.000 2.094 306 N HA -0.075 4.665 4.740 -0.000 0.000 0.191 306 N C 1.675 177.165 175.510 -0.034 0.000 1.023 306 N CA 1.417 54.508 53.050 0.068 0.000 0.857 306 N CB -0.999 37.538 38.487 0.083 0.000 1.013 306 N HN 0.336 nan 8.380 nan 0.000 0.426 307 V N -0.105 119.681 119.914 -0.214 0.000 2.828 307 V HA -0.154 3.966 4.120 -0.000 0.000 0.260 307 V C 0.600 176.421 176.094 -0.455 0.000 1.101 307 V CA 1.388 63.453 62.300 -0.392 0.000 1.123 307 V CB -0.538 30.938 31.823 -0.579 0.000 0.704 307 V HN 0.196 nan 8.190 nan 0.000 0.493 308 F N -0.271 119.658 119.950 -0.035 0.000 2.727 308 F HA 0.308 4.835 4.527 -0.000 0.000 0.302 308 F C 1.072 176.858 175.800 -0.024 0.000 1.097 308 F CA -0.063 57.909 58.000 -0.047 0.000 1.330 308 F CB -0.254 38.720 39.000 -0.042 0.000 1.084 308 F HN -0.023 nan 8.300 nan 0.000 0.578 309 T N -0.441 114.182 114.554 0.115 0.000 2.929 309 T HA 0.163 4.512 4.350 -0.000 0.000 0.284 309 T C 1.081 175.817 174.700 0.060 0.000 1.014 309 T CA -0.458 61.701 62.100 0.098 0.000 1.051 309 T CB 1.489 70.430 68.868 0.120 0.000 1.028 309 T HN 0.106 nan 8.240 nan 0.000 0.485 310 S N 0.292 116.027 115.700 0.058 0.000 2.786 310 S HA -0.037 4.433 4.470 -0.000 0.000 0.223 310 S C 0.921 175.554 174.600 0.054 0.000 0.956 310 S CA 0.289 58.506 58.200 0.028 0.000 0.961 310 S CB -0.576 62.633 63.200 0.015 0.000 0.784 310 S HN 0.825 nan 8.310 nan 0.000 0.519 311 H N 1.108 120.164 119.070 -0.022 0.000 2.755 311 H HA 0.610 5.166 4.556 -0.000 0.000 0.273 311 H C 0.665 175.975 175.328 -0.031 0.000 1.055 311 H CA 0.015 56.050 56.048 -0.023 0.000 1.191 311 H CB -0.205 29.549 29.762 -0.013 0.000 1.536 311 H HN 0.422 nan 8.280 nan 0.000 0.529 312 A N 0.841 123.625 122.820 -0.061 0.000 2.522 312 A HA 0.088 4.408 4.320 -0.000 0.000 0.256 312 A C -0.156 177.338 177.584 -0.150 0.000 1.086 312 A CA 0.216 52.189 52.037 -0.106 0.000 0.763 312 A CB -0.241 18.705 19.000 -0.090 0.000 1.024 312 A HN 0.551 nan 8.150 nan 0.000 0.502 313 D N 3.157 123.461 120.400 -0.161 0.000 2.441 313 D HA 0.301 4.941 4.640 -0.000 0.000 0.221 313 D C -0.074 176.170 176.300 -0.095 0.000 1.156 313 D CA 0.005 53.921 54.000 -0.139 0.000 0.896 313 D CB 0.099 40.816 40.800 -0.139 0.000 1.028 313 D HN 0.433 nan 8.370 nan 0.000 0.509 314 L N 2.997 124.170 121.223 -0.084 0.000 3.141 314 L HA 0.069 4.409 4.340 -0.000 0.000 0.267 314 L C 1.911 178.723 176.870 -0.096 0.000 1.281 314 L CA -0.215 54.577 54.840 -0.080 0.000 1.037 314 L CB 0.156 42.191 42.059 -0.041 0.000 1.407 314 L HN 0.279 nan 8.230 nan 0.000 0.566 315 S N -0.983 114.671 115.700 -0.076 0.000 2.462 315 S HA -0.158 4.311 4.470 -0.000 0.000 0.243 315 S C 1.905 176.469 174.600 -0.061 0.000 1.003 315 S CA 1.178 59.343 58.200 -0.058 0.000 0.970 315 S CB -0.427 62.747 63.200 -0.043 0.000 0.762 315 S HN 0.533 nan 8.310 nan 0.000 0.510 316 G N 0.934 109.687 108.800 -0.077 0.000 2.650 316 G HA2 0.188 4.147 3.960 -0.000 0.000 0.214 316 G HA3 0.188 4.147 3.960 -0.000 0.000 0.214 316 G C 1.211 176.025 174.900 -0.143 0.000 1.136 316 G CA 0.456 45.518 45.100 -0.064 0.000 0.789 316 G HN 0.622 nan 8.290 nan 0.000 0.536 317 I N 0.300 120.705 120.570 -0.275 0.000 3.854 317 I HA 0.166 4.336 4.170 -0.000 0.000 0.312 317 I C 0.359 176.354 176.117 -0.204 0.000 1.273 317 I CA 0.457 61.488 61.300 -0.448 0.000 1.298 317 I CB 0.384 37.957 38.000 -0.710 0.000 1.071 317 I HN 0.231 nan 8.210 nan 0.000 0.428 318 S N -0.611 115.019 115.700 -0.116 0.000 2.697 318 S HA 0.064 4.534 4.470 -0.000 0.000 0.313 318 S C -0.213 174.380 174.600 -0.013 0.000 0.954 318 S CA -0.877 57.297 58.200 -0.044 0.000 0.831 318 S CB 0.582 63.763 63.200 -0.033 0.000 1.030 318 S HN 0.178 nan 8.310 nan 0.000 0.466 319 N N 2.375 121.087 118.700 0.020 0.000 2.119 319 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 319 N C 0.589 176.157 175.510 0.097 0.000 1.068 319 N CA 1.001 54.075 53.050 0.040 0.000 0.872 319 N CB -0.610 37.906 38.487 0.047 0.000 1.053 319 N HN 0.964 nan 8.380 nan 0.000 0.447 320 H N 0.578 119.654 119.070 0.009 0.000 3.138 320 H HA 0.122 4.678 4.556 -0.000 0.000 0.275 320 H C -0.921 174.445 175.328 0.062 0.000 0.997 320 H CA 0.067 56.131 56.048 0.026 0.000 1.460 320 H CB -0.097 29.689 29.762 0.041 0.000 1.524 320 H HN 0.291 nan 8.280 nan 0.000 0.532 321 S N 3.863 119.710 115.700 0.245 0.000 3.208 321 S HA -0.118 4.352 4.470 -0.000 0.000 0.204 321 S C -1.412 173.133 174.600 -0.092 0.000 0.467 321 S CA -0.839 57.402 58.200 0.068 0.000 0.712 321 S CB -0.108 63.225 63.200 0.222 0.000 0.789 321 S HN 0.853 nan 8.310 nan 0.000 0.704 322 N N 3.187 121.696 118.700 -0.318 0.000 2.699 322 N HA 0.463 5.202 4.740 -0.000 0.000 0.232 322 N C -0.056 175.311 175.510 -0.238 0.000 1.027 322 N CA -0.627 52.284 53.050 -0.231 0.000 0.920 322 N CB 0.464 38.824 38.487 -0.212 0.000 1.148 322 N HN 0.611 nan 8.380 nan 0.000 0.509 323 I N -0.797 119.717 120.570 -0.092 0.000 2.676 323 I HA 0.569 4.739 4.170 -0.000 0.000 0.309 323 I C -0.080 176.059 176.117 0.037 0.000 0.990 323 I CA -0.773 60.536 61.300 0.014 0.000 1.168 323 I CB 1.319 39.393 38.000 0.124 0.000 1.343 323 I HN 0.452 nan 8.210 nan 0.000 0.482 324 Q N 3.213 123.047 119.800 0.058 0.000 2.687 324 Q HA 0.677 5.016 4.340 -0.000 0.000 0.305 324 Q C -1.864 174.105 176.000 -0.052 0.000 1.006 324 Q CA -1.057 54.745 55.803 -0.001 0.000 0.763 324 Q CB 2.021 30.752 28.738 -0.012 0.000 1.506 324 Q HN 0.476 nan 8.270 nan 0.000 0.459 325 V N 2.740 122.560 119.914 -0.157 0.000 2.385 325 V HA 0.108 4.227 4.120 -0.000 0.000 0.269 325 V C 1.119 177.222 176.094 0.015 0.000 1.043 325 V CA 0.463 62.633 62.300 -0.215 0.000 0.906 325 V CB 0.749 32.393 31.823 -0.299 0.000 0.995 325 V HN 0.970 nan 8.190 nan 0.000 0.467 326 S N 4.284 119.976 115.700 -0.014 0.000 2.329 326 S HA -0.023 4.446 4.470 -0.000 0.000 0.215 326 S C 0.500 175.125 174.600 0.042 0.000 1.031 326 S CA 0.705 58.917 58.200 0.020 0.000 0.985 326 S CB -0.104 63.092 63.200 -0.007 0.000 0.917 326 S HN 0.911 nan 8.310 nan 0.000 0.441 327 E N -0.446 119.767 120.200 0.022 0.000 2.390 327 E HA 0.559 4.908 4.350 -0.000 0.000 0.277 327 E C -1.466 175.160 176.600 0.043 0.000 0.939 327 E CA -0.925 55.488 56.400 0.023 0.000 0.769 327 E CB 1.424 31.119 29.700 -0.008 0.000 1.251 327 E HN 0.291 nan 8.360 nan 0.000 0.450 328 M N 3.516 123.161 119.600 0.075 0.000 2.065 328 M HA 0.275 4.755 4.480 -0.000 0.000 0.332 328 M C -1.643 174.722 176.300 0.109 0.000 0.988 328 M CA -0.719 54.644 55.300 0.106 0.000 0.944 328 M CB 1.101 33.818 32.600 0.194 0.000 1.357 328 M HN 0.472 nan 8.290 nan 0.000 0.388 329 V N 3.350 123.325 119.914 0.102 0.000 2.775 329 V HA 0.209 4.329 4.120 -0.000 0.000 0.299 329 V C -0.448 175.766 176.094 0.200 0.000 1.062 329 V CA -0.080 62.293 62.300 0.122 0.000 1.063 329 V CB 1.116 32.984 31.823 0.074 0.000 0.994 329 V HN 0.758 nan 8.190 nan 0.000 0.483 330 H N 3.317 122.470 119.070 0.138 0.000 2.806 330 H HA 0.646 5.202 4.556 -0.000 0.000 0.367 330 H C -0.792 174.657 175.328 0.202 0.000 1.136 330 H CA -0.726 55.434 56.048 0.188 0.000 1.178 330 H CB 1.560 31.464 29.762 0.237 0.000 1.718 330 H HN 0.613 nan 8.280 nan 0.000 0.540 331 K N 3.428 123.622 120.400 -0.343 0.000 2.513 331 K HA 0.775 5.095 4.320 -0.000 0.000 0.251 331 K C -1.976 174.544 176.600 -0.134 0.000 0.939 331 K CA -0.766 55.464 56.287 -0.095 0.000 0.793 331 K CB 1.719 34.202 32.500 -0.028 0.000 1.241 331 K HN 0.659 nan 8.250 nan 0.000 0.431 332 A N 2.327 125.251 122.820 0.173 0.000 2.475 332 A HA 0.764 5.084 4.320 -0.000 0.000 0.301 332 A C -1.282 176.574 177.584 0.454 0.000 1.059 332 A CA -0.668 51.577 52.037 0.346 0.000 0.710 332 A CB 1.554 20.860 19.000 0.510 0.000 1.288 332 A HN 0.567 nan 8.150 nan 0.000 0.408 333 V N -0.747 119.416 119.914 0.414 0.000 2.971 333 V HA 0.922 5.042 4.120 -0.000 0.000 0.309 333 V C -0.986 175.115 176.094 0.012 0.000 1.130 333 V CA -0.716 61.691 62.300 0.179 0.000 0.964 333 V CB 0.894 32.776 31.823 0.098 0.000 1.029 333 V HN 1.879 nan 8.190 nan 0.000 0.427 334 V N 2.221 121.932 119.914 -0.337 0.000 2.971 334 V HA 0.757 4.877 4.120 -0.000 0.000 0.309 334 V C -0.995 174.947 176.094 -0.253 0.000 1.130 334 V CA -0.071 61.991 62.300 -0.398 0.000 0.964 334 V CB 2.250 33.496 31.823 -0.963 0.000 1.029 334 V HN 1.161 nan 8.190 nan 0.000 0.427 335 E N 3.641 123.716 120.200 -0.208 0.000 2.248 335 E HA 0.722 5.072 4.350 -0.000 0.000 0.267 335 E C -1.772 174.662 176.600 -0.277 0.000 0.877 335 E CA -0.673 55.591 56.400 -0.226 0.000 0.759 335 E CB 2.631 32.247 29.700 -0.140 0.000 1.182 335 E HN 0.549 nan 8.360 nan 0.000 0.418 336 V N 3.138 122.797 119.914 -0.425 0.000 2.623 336 V HA 0.313 4.433 4.120 -0.000 0.000 0.304 336 V C -0.922 175.087 176.094 -0.142 0.000 1.054 336 V CA -0.715 61.415 62.300 -0.283 0.000 0.882 336 V CB 1.782 33.284 31.823 -0.535 0.000 1.002 336 V HN 0.809 nan 8.190 nan 0.000 0.424 337 D N 2.193 122.644 120.400 0.085 0.000 2.744 337 D HA 0.372 5.012 4.640 -0.000 0.000 0.304 337 D C 0.856 177.365 176.300 0.347 0.000 1.179 337 D CA -0.630 53.436 54.000 0.111 0.000 1.024 337 D CB 0.664 41.499 40.800 0.057 0.000 1.453 337 D HN 0.309 nan 8.370 nan 0.000 0.529 338 E N -0.066 120.305 120.200 0.285 0.000 2.160 338 E HA -0.238 4.111 4.350 -0.000 0.000 0.195 338 E C 1.578 178.574 176.600 0.661 0.000 0.991 338 E CA 1.511 58.224 56.400 0.521 0.000 0.810 338 E CB -0.567 29.352 29.700 0.366 0.000 0.742 338 E HN 0.359 nan 8.360 nan 0.000 0.466 339 S N 0.205 116.139 115.700 0.389 0.000 2.345 339 S HA 0.109 4.579 4.470 -0.000 0.000 0.219 339 S C 1.045 175.725 174.600 0.133 0.000 1.031 339 S CA 1.282 59.636 58.200 0.257 0.000 0.984 339 S CB -0.058 63.191 63.200 0.082 0.000 0.874 339 S HN 0.524 nan 8.310 nan 0.000 0.451 340 G N -1.152 107.575 108.800 -0.122 0.000 2.529 340 G HA2 0.460 4.420 3.960 -0.000 0.000 0.238 340 G HA3 0.460 4.420 3.960 -0.000 0.000 0.238 340 G C -1.501 173.066 174.900 -0.555 0.000 1.207 340 G CA -0.036 44.602 45.100 -0.770 0.000 0.928 340 G HN 0.284 nan 8.290 nan 0.000 0.495 341 T N 0.135 114.375 114.554 -0.523 0.000 2.916 341 T HA 0.653 5.003 4.350 -0.000 0.000 0.298 341 T C -0.712 173.760 174.700 -0.380 0.000 1.031 341 T CA -0.502 61.426 62.100 -0.287 0.000 0.993 341 T CB 2.116 70.959 68.868 -0.042 0.000 1.045 341 T HN 0.696 nan 8.240 nan 0.000 0.454 342 R N 1.712 122.060 120.500 -0.253 0.000 2.480 342 R HA 0.822 5.162 4.340 -0.000 0.000 0.306 342 R C -1.377 174.822 176.300 -0.168 0.000 0.958 342 R CA -0.468 55.453 56.100 -0.298 0.000 0.861 342 R CB 0.992 31.170 30.300 -0.202 0.000 1.171 342 R HN 0.782 nan 8.270 nan 0.000 0.445 343 A N 2.609 125.327 122.820 -0.170 0.000 2.556 343 A HA 0.936 5.255 4.320 -0.000 0.000 0.294 343 A C -1.551 176.022 177.584 -0.018 0.000 1.091 343 A CA -0.239 51.810 52.037 0.021 0.000 0.704 343 A CB 1.984 21.119 19.000 0.225 0.000 1.300 343 A HN 1.011 nan 8.150 nan 0.000 0.406 344 A N -0.609 122.302 122.820 0.152 0.000 2.586 344 A HA 1.075 5.395 4.320 -0.000 0.000 0.290 344 A C -0.609 177.104 177.584 0.214 0.000 1.086 344 A CA 0.074 52.224 52.037 0.187 0.000 0.665 344 A CB 0.662 19.822 19.000 0.267 0.000 1.279 344 A HN 2.803 nan 8.150 nan 0.000 0.423 345 A N -1.004 121.927 122.820 0.186 0.000 2.567 345 A HA 1.040 5.360 4.320 -0.000 0.000 0.291 345 A C -0.704 176.937 177.584 0.094 0.000 1.048 345 A CA 0.164 52.257 52.037 0.094 0.000 0.661 345 A CB 0.375 19.439 19.000 0.106 0.000 1.288 345 A HN 2.748 nan 8.150 nan 0.000 0.424 346 A N -0.212 122.586 122.820 -0.037 0.000 2.594 346 A HA 0.883 5.203 4.320 -0.000 0.000 0.295 346 A C -0.741 176.856 177.584 0.021 0.000 1.071 346 A CA -0.183 51.898 52.037 0.072 0.000 0.685 346 A CB 1.475 20.540 19.000 0.110 0.000 1.285 346 A HN 1.372 nan 8.150 nan 0.000 0.405 347 T N 1.101 115.753 114.554 0.163 0.000 2.847 347 T HA 0.608 4.958 4.350 -0.000 0.000 0.291 347 T C 0.055 174.866 174.700 0.184 0.000 0.998 347 T CA 0.023 62.256 62.100 0.222 0.000 0.967 347 T CB 1.528 70.569 68.868 0.288 0.000 0.954 347 T HN 1.246 nan 8.240 nan 0.000 0.441 348 G N 1.960 110.853 108.800 0.155 0.000 2.347 348 G HA2 0.506 4.466 3.960 -0.000 0.000 0.314 348 G HA3 0.506 4.466 3.960 -0.000 0.000 0.314 348 G C -0.269 174.702 174.900 0.119 0.000 1.126 348 G CA -0.471 44.714 45.100 0.142 0.000 0.929 348 G HN 0.585 nan 8.290 nan 0.000 0.441 349 T N 3.961 118.593 114.554 0.130 0.000 2.801 349 T HA 0.368 4.717 4.350 -0.000 0.000 0.306 349 T C 0.451 175.155 174.700 0.006 0.000 1.020 349 T CA -0.037 62.078 62.100 0.025 0.000 0.948 349 T CB 0.473 69.351 68.868 0.017 0.000 0.962 349 T HN 0.340 nan 8.240 nan 0.000 0.465 350 I N 3.697 124.218 120.570 -0.081 0.000 2.353 350 I HA 0.448 4.618 4.170 -0.000 0.000 0.293 350 I C -0.608 175.411 176.117 -0.163 0.000 0.992 350 I CA -0.722 60.560 61.300 -0.030 0.000 1.268 350 I CB 0.843 38.821 38.000 -0.037 0.000 1.387 350 I HN 0.431 nan 8.210 nan 0.000 0.478 351 F N 3.195 123.117 119.950 -0.046 0.000 2.469 351 F HA 0.548 5.075 4.527 -0.000 0.000 0.332 351 F C 0.615 176.382 175.800 -0.055 0.000 1.103 351 F CA -0.697 57.280 58.000 -0.039 0.000 0.979 351 F CB 2.025 41.008 39.000 -0.029 0.000 1.137 351 F HN 0.394 nan 8.300 nan 0.000 0.463 352 T N -0.824 113.815 114.554 0.143 0.000 2.930 352 T HA 0.587 4.937 4.350 -0.000 0.000 0.290 352 T C -0.292 174.507 174.700 0.166 0.000 1.052 352 T CA -0.510 61.657 62.100 0.111 0.000 1.017 352 T CB 1.914 70.815 68.868 0.055 0.000 1.137 352 T HN 0.447 nan 8.240 nan 0.000 0.511 353 F N 1.110 121.070 119.950 0.017 0.000 2.646 353 F HA 0.744 5.271 4.527 -0.000 0.000 0.180 353 F C 0.845 176.657 175.800 0.020 0.000 1.185 353 F CA -0.366 57.645 58.000 0.019 0.000 0.926 353 F CB 0.531 39.539 39.000 0.013 0.000 1.668 353 F HN 0.884 nan 8.300 nan 0.000 0.658 354 R N 0.000 120.664 120.500 0.274 0.000 2.786 354 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 354 R CA 0.000 56.171 56.100 0.119 0.000 0.921 354 R CB 0.000 30.210 30.300 -0.151 0.000 0.687 354 R HN 0.000 nan 8.270 nan 0.000 0.535