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 2nzx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFQPLLDAYV ESASIEKMAS KSPPPLKIAV ANWWGDEEIK EFKNSVLYFI DATA SEQUENCE LSQRYTITLH QNPNEFSDLV FGNPXXXXXX XXXXQNAKRV FYTGENESPN DATA SEQUENCE FNLFDYAIGF DELDFNDRYL RMPLYYDRLH HKAESVNDTT APYKLKDNSL DATA SEQUENCE YALKKPSHCF KEKHPNLCAV VNDESDPLKR GFASFVASNP NAPIRNAFYD DATA SEQUENCE ALNSIEPVTG GGSVRNTLGY NVKNKNEFLS QYKFNLCFEN TQGYGYVTEK DATA SEQUENCE IIDAYFSHTI PIYWGSPSVA KDFNPKSFVN VHDFKNFDEA IDYIKYLHTH DATA SEQUENCE KNAYLDMLYE NPLNTLDGKA YFYQNLSFKK ILAFFKTILE NDTIYHDN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.418 176.300 0.197 0.000 1.140 1 M CA 0.000 55.462 55.300 0.270 0.000 0.988 1 M CB 0.000 32.726 32.600 0.210 0.000 1.302 2 F N 1.497 121.510 119.950 0.105 0.000 2.293 2 F HA 0.013 4.540 4.527 -0.000 0.000 0.297 2 F C 1.821 177.519 175.800 -0.169 0.000 1.089 2 F CA 1.915 59.847 58.000 -0.112 0.000 1.377 2 F CB 0.212 38.978 39.000 -0.390 0.000 1.051 2 F HN 0.777 nan 8.300 nan 0.000 0.511 3 Q N 1.223 120.999 119.800 -0.040 0.000 2.077 3 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 3 Q C -0.772 175.092 176.000 -0.227 0.000 0.989 3 Q CA 2.526 58.265 55.803 -0.107 0.000 0.853 3 Q CB -1.651 27.157 28.738 0.117 0.000 0.907 3 Q HN 0.221 nan 8.270 nan 0.000 0.418 4 P HA -0.123 nan 4.420 nan 0.000 0.218 4 P C 1.129 178.277 177.300 -0.253 0.000 1.149 4 P CA 0.805 63.804 63.100 -0.168 0.000 0.817 4 P CB -0.102 31.525 31.700 -0.122 0.000 0.785 5 L N -0.743 120.252 121.223 -0.380 0.000 2.072 5 L HA -0.058 4.282 4.340 0.000 0.000 0.205 5 L C 2.118 178.763 176.870 -0.374 0.000 1.079 5 L CA 1.630 56.238 54.840 -0.386 0.000 0.752 5 L CB -1.638 40.160 42.059 -0.434 0.000 0.906 5 L HN -0.147 nan 8.230 nan 0.000 0.436 6 L N -0.208 120.575 121.223 -0.733 0.000 2.046 6 L HA -0.205 4.136 4.340 0.000 0.000 0.208 6 L C 2.058 178.844 176.870 -0.140 0.000 1.077 6 L CA 1.891 56.451 54.840 -0.467 0.000 0.747 6 L CB -0.982 40.761 42.059 -0.527 0.000 0.896 6 L HN 0.315 nan 8.230 nan 0.000 0.432 7 D N -0.117 120.188 120.400 -0.158 0.000 2.104 7 D HA -0.185 4.455 4.640 0.000 0.000 0.194 7 D C 2.176 178.456 176.300 -0.034 0.000 0.994 7 D CA 1.665 55.619 54.000 -0.076 0.000 0.830 7 D CB -0.243 40.510 40.800 -0.079 0.000 0.959 7 D HN 0.512 nan 8.370 nan 0.000 0.452 8 A N -0.019 122.778 122.820 -0.038 0.000 1.898 8 A HA -0.189 4.131 4.320 0.000 0.000 0.216 8 A C 2.183 179.925 177.584 0.264 0.000 1.181 8 A CA 1.113 53.161 52.037 0.019 0.000 0.620 8 A CB -0.985 17.898 19.000 -0.195 0.000 0.819 8 A HN 0.286 nan 8.150 nan 0.000 0.442 9 Y N 0.910 121.373 120.300 0.271 0.000 2.053 9 Y HA -0.242 4.308 4.550 0.000 0.000 0.277 9 Y C 2.390 178.322 175.900 0.053 0.000 1.159 9 Y CA 2.030 60.292 58.100 0.269 0.000 1.125 9 Y CB -0.718 37.774 38.460 0.053 0.000 0.969 9 Y HN 0.054 nan 8.280 nan 0.000 0.492 10 V N 0.825 120.635 119.914 -0.173 0.000 2.324 10 V HA -0.328 3.792 4.120 0.000 0.000 0.250 10 V C 2.439 178.417 176.094 -0.193 0.000 1.060 10 V CA 2.336 64.522 62.300 -0.190 0.000 1.042 10 V CB -0.613 31.191 31.823 -0.032 0.000 0.650 10 V HN 0.420 nan 8.190 nan 0.000 0.450 11 E N 0.444 120.583 120.200 -0.102 0.000 2.110 11 E HA -0.153 4.197 4.350 0.000 0.000 0.193 11 E C 2.490 179.029 176.600 -0.101 0.000 0.988 11 E CA 1.617 57.975 56.400 -0.070 0.000 0.804 11 E CB -0.515 29.181 29.700 -0.008 0.000 0.745 11 E HN 0.776 nan 8.360 nan 0.000 0.458 12 S N 0.220 115.868 115.700 -0.088 0.000 2.507 12 S HA 0.040 4.510 4.470 0.000 0.000 0.235 12 S C 1.796 176.196 174.600 -0.334 0.000 0.988 12 S CA 0.813 58.980 58.200 -0.055 0.000 0.944 12 S CB 0.057 63.355 63.200 0.163 0.000 0.762 12 S HN 0.192 nan 8.310 nan 0.000 0.526 13 A N 0.861 123.269 122.820 -0.685 0.000 2.345 13 A HA 0.475 4.795 4.320 0.000 0.000 0.225 13 A C 1.002 178.189 177.584 -0.662 0.000 1.243 13 A CA 0.032 51.242 52.037 -1.378 0.000 0.875 13 A CB -0.305 17.892 19.000 -1.338 0.000 0.929 13 A HN 0.453 nan 8.150 nan 0.000 0.502 14 S N 1.118 116.630 115.700 -0.314 0.000 2.505 14 S HA 0.551 5.021 4.470 0.000 0.000 0.276 14 S C -0.065 174.493 174.600 -0.070 0.000 1.274 14 S CA -0.356 57.758 58.200 -0.145 0.000 1.053 14 S CB -0.301 62.847 63.200 -0.086 0.000 0.919 14 S HN 0.604 nan 8.310 nan 0.000 0.490 15 I N 0.927 121.476 120.570 -0.036 0.000 2.969 15 I HA 0.687 4.857 4.170 0.000 0.000 0.307 15 I C -0.996 175.111 176.117 -0.016 0.000 1.149 15 I CA -1.467 59.834 61.300 0.001 0.000 1.008 15 I CB 1.767 39.792 38.000 0.042 0.000 1.232 15 I HN 0.316 nan 8.210 nan 0.000 0.435 16 E N 3.112 123.302 120.200 -0.016 0.000 2.413 16 E HA 0.194 4.544 4.350 0.000 0.000 0.263 16 E C -0.949 175.630 176.600 -0.035 0.000 1.015 16 E CA -0.410 55.976 56.400 -0.024 0.000 0.916 16 E CB 0.116 29.802 29.700 -0.023 0.000 0.947 16 E HN 0.259 nan 8.360 nan 0.000 0.440 17 K N 2.118 122.498 120.400 -0.034 0.000 2.298 17 K HA 0.230 4.550 4.320 0.000 0.000 0.280 17 K C -0.394 176.180 176.600 -0.044 0.000 1.032 17 K CA -0.403 55.861 56.287 -0.039 0.000 0.958 17 K CB 0.579 33.061 32.500 -0.031 0.000 0.978 17 K HN 0.460 nan 8.250 nan 0.000 0.472 18 M N 2.460 122.027 119.600 -0.055 0.000 2.016 18 M HA 0.228 4.708 4.480 0.000 0.000 0.315 18 M C 0.369 176.638 176.300 -0.052 0.000 0.930 18 M CA -0.155 55.111 55.300 -0.058 0.000 0.899 18 M CB 1.434 33.986 32.600 -0.081 0.000 1.401 18 M HN 0.736 nan 8.290 nan 0.000 0.386 19 A N 0.780 123.576 122.820 -0.040 0.000 1.924 19 A HA 0.095 4.415 4.320 0.000 0.000 0.211 19 A C 1.880 179.445 177.584 -0.032 0.000 1.198 19 A CA 1.007 53.023 52.037 -0.034 0.000 0.657 19 A CB -0.075 18.910 19.000 -0.026 0.000 0.852 19 A HN 0.608 nan 8.150 nan 0.000 0.454 20 S N 0.173 115.855 115.700 -0.029 0.000 2.423 20 S HA 0.023 4.493 4.470 0.000 0.000 0.231 20 S C 0.953 175.535 174.600 -0.030 0.000 1.014 20 S CA 0.621 58.805 58.200 -0.026 0.000 0.965 20 S CB -0.066 63.121 63.200 -0.022 0.000 0.785 20 S HN 0.457 nan 8.310 nan 0.000 0.495 21 K N 1.154 121.531 120.400 -0.039 0.000 2.090 21 K HA 0.478 4.798 4.320 0.000 0.000 0.249 21 K C -0.414 176.155 176.600 -0.052 0.000 0.995 21 K CA -0.108 56.151 56.287 -0.046 0.000 0.914 21 K CB 1.455 33.921 32.500 -0.058 0.000 1.057 21 K HN -0.043 nan 8.250 nan 0.000 0.462 22 S N 1.504 117.173 115.700 -0.053 0.000 2.526 22 S HA 0.395 4.865 4.470 0.000 0.000 0.293 22 S C -2.634 171.924 174.600 -0.070 0.000 1.092 22 S CA -1.608 56.560 58.200 -0.054 0.000 0.980 22 S CB 1.252 64.431 63.200 -0.034 0.000 1.048 22 S HN 0.360 nan 8.310 nan 0.000 0.483 23 P HA 0.225 nan 4.420 nan 0.000 0.264 23 P C -2.682 174.594 177.300 -0.040 0.000 1.236 23 P CA -0.954 62.079 63.100 -0.112 0.000 0.811 23 P CB -0.406 31.222 31.700 -0.121 0.000 0.840 24 P HA 0.174 nan 4.420 nan 0.000 0.269 24 P C -2.586 174.781 177.300 0.112 0.000 1.215 24 P CA -1.707 61.428 63.100 0.058 0.000 0.780 24 P CB -0.823 30.927 31.700 0.082 0.000 0.898 25 P HA 0.165 nan 4.420 nan 0.000 0.267 25 P C -0.663 176.678 177.300 0.068 0.000 1.205 25 P CA 0.310 63.449 63.100 0.065 0.000 0.765 25 P CB 0.238 31.964 31.700 0.042 0.000 0.828 26 L N 3.500 124.746 121.223 0.038 0.000 2.406 26 L HA 0.492 4.832 4.340 0.000 0.000 0.272 26 L C -0.472 176.395 176.870 -0.005 0.000 0.980 26 L CA -0.608 54.204 54.840 -0.045 0.000 0.831 26 L CB 1.618 43.546 42.059 -0.218 0.000 1.253 26 L HN 0.114 nan 8.230 nan 0.000 0.406 27 K N 5.954 126.370 120.400 0.027 0.000 2.265 27 K HA 0.618 4.938 4.320 0.000 0.000 0.267 27 K C -1.397 175.279 176.600 0.125 0.000 0.994 27 K CA -0.406 55.943 56.287 0.102 0.000 0.860 27 K CB 0.777 33.350 32.500 0.121 0.000 1.099 27 K HN 0.700 nan 8.250 nan 0.000 0.448 28 I N 3.889 124.544 120.570 0.142 0.000 2.389 28 I HA 0.338 4.508 4.170 0.000 0.000 0.288 28 I C -0.234 175.843 176.117 -0.066 0.000 0.999 28 I CA -0.834 60.532 61.300 0.110 0.000 1.129 28 I CB 1.884 39.980 38.000 0.159 0.000 1.288 28 I HN 0.672 nan 8.210 nan 0.000 0.444 29 A N 6.423 129.138 122.820 -0.176 0.000 2.303 29 A HA 0.771 5.091 4.320 0.000 0.000 0.317 29 A C -0.332 177.006 177.584 -0.409 0.000 1.149 29 A CA -0.508 51.203 52.037 -0.542 0.000 0.822 29 A CB 1.288 20.067 19.000 -0.369 0.000 1.131 29 A HN 0.606 nan 8.150 nan 0.000 0.493 30 V N -0.267 119.320 119.914 -0.546 0.000 2.667 30 V HA 0.869 4.989 4.120 0.000 0.000 0.308 30 V C 0.432 176.010 176.094 -0.860 0.000 1.048 30 V CA -0.488 61.322 62.300 -0.817 0.000 0.928 30 V CB 1.037 32.389 31.823 -0.784 0.000 1.004 30 V HN 1.673 nan 8.190 nan 0.000 0.444 31 A N 3.279 125.334 122.820 -1.275 0.000 2.498 31 A HA 0.270 4.590 4.320 0.000 0.000 0.239 31 A C 1.155 178.195 177.584 -0.907 0.000 1.068 31 A CA 0.111 51.331 52.037 -1.362 0.000 0.766 31 A CB -0.351 17.170 19.000 -2.465 0.000 1.003 31 A HN 0.995 nan 8.150 nan 0.000 0.497 32 N N 1.483 119.782 118.700 -0.669 0.000 2.205 32 N HA -0.184 4.556 4.740 0.000 0.000 0.186 32 N C 1.093 176.617 175.510 0.023 0.000 1.015 32 N CA 1.730 54.660 53.050 -0.199 0.000 0.862 32 N CB -0.204 38.268 38.487 -0.024 0.000 0.986 32 N HN 0.918 nan 8.380 nan 0.000 0.429 33 W N 0.525 121.908 121.300 0.139 0.000 2.364 33 W HA -0.065 4.595 4.660 0.000 0.000 0.281 33 W C 0.460 177.178 176.519 0.333 0.000 1.219 33 W CA -0.568 56.904 57.345 0.211 0.000 1.220 33 W CB -1.678 27.924 29.460 0.237 0.000 1.127 33 W HN 0.021 nan 8.180 nan 0.000 0.556 34 W N 1.810 123.136 121.300 0.042 0.000 2.308 34 W HA 0.446 5.106 4.660 0.000 0.000 0.324 34 W C 1.080 177.618 176.519 0.032 0.000 1.387 34 W CA -0.498 56.865 57.345 0.030 0.000 1.250 34 W CB -0.230 29.192 29.460 -0.063 0.000 1.257 34 W HN -0.232 nan 8.180 nan 0.000 0.554 35 G N 2.524 111.448 108.800 0.208 0.000 2.616 35 G HA2 0.037 3.997 3.960 0.000 0.000 0.268 35 G HA3 0.037 3.997 3.960 0.000 0.000 0.268 35 G C 0.549 175.513 174.900 0.108 0.000 1.213 35 G CA -0.443 44.733 45.100 0.126 0.000 0.926 35 G HN 0.425 nan 8.290 nan 0.000 0.523 36 D N -0.199 120.248 120.400 0.077 0.000 2.117 36 D HA -0.090 4.550 4.640 0.000 0.000 0.197 36 D C 2.227 178.555 176.300 0.045 0.000 0.987 36 D CA 0.934 54.974 54.000 0.066 0.000 0.829 36 D CB 0.095 40.925 40.800 0.049 0.000 0.961 36 D HN 0.411 nan 8.370 nan 0.000 0.460 37 E N 0.624 120.835 120.200 0.018 0.000 2.153 37 E HA -0.148 4.202 4.350 0.000 0.000 0.194 37 E C 1.928 178.513 176.600 -0.025 0.000 0.988 37 E CA 0.748 57.144 56.400 -0.006 0.000 0.811 37 E CB -0.055 29.633 29.700 -0.020 0.000 0.746 37 E HN 0.324 nan 8.360 nan 0.000 0.466 38 E N 0.408 120.577 120.200 -0.051 0.000 2.204 38 E HA -0.047 4.303 4.350 0.000 0.000 0.194 38 E C 2.037 178.625 176.600 -0.020 0.000 0.989 38 E CA 0.388 56.694 56.400 -0.157 0.000 0.824 38 E CB -0.147 29.342 29.700 -0.352 0.000 0.756 38 E HN 0.277 nan 8.360 nan 0.000 0.477 39 I N 0.488 121.137 120.570 0.132 0.000 2.406 39 I HA -0.175 3.995 4.170 0.000 0.000 0.249 39 I C 2.313 178.529 176.117 0.165 0.000 1.122 39 I CA 0.820 62.275 61.300 0.259 0.000 1.431 39 I CB -0.051 38.078 38.000 0.217 0.000 1.087 39 I HN 0.016 nan 8.210 nan 0.000 0.424 40 K N 1.211 121.654 120.400 0.072 0.000 2.148 40 K HA -0.187 4.133 4.320 0.000 0.000 0.204 40 K C 1.826 178.427 176.600 0.001 0.000 1.050 40 K CA 1.428 57.724 56.287 0.016 0.000 0.942 40 K CB 0.048 32.548 32.500 0.001 0.000 0.724 40 K HN 0.319 nan 8.250 nan 0.000 0.446 41 E N -0.379 119.831 120.200 0.016 0.000 2.106 41 E HA -0.173 4.177 4.350 0.000 0.000 0.192 41 E C 1.728 178.368 176.600 0.067 0.000 0.984 41 E CA 1.014 57.419 56.400 0.009 0.000 0.806 41 E CB -0.119 29.562 29.700 -0.031 0.000 0.750 41 E HN 0.292 nan 8.360 nan 0.000 0.458 42 F N 1.721 121.657 119.950 -0.024 0.000 2.163 42 F HA -0.060 4.467 4.527 0.000 0.000 0.297 42 F C 2.035 177.808 175.800 -0.046 0.000 1.094 42 F CA 1.293 59.321 58.000 0.046 0.000 1.290 42 F CB 0.082 39.186 39.000 0.174 0.000 1.017 42 F HN -0.253 nan 8.300 nan 0.000 0.483 43 K N -0.080 120.130 120.400 -0.316 0.000 2.211 43 K HA -0.121 4.199 4.320 0.000 0.000 0.203 43 K C 1.480 177.753 176.600 -0.546 0.000 1.050 43 K CA 1.007 56.807 56.287 -0.811 0.000 0.945 43 K CB -0.208 31.972 32.500 -0.534 0.000 0.732 43 K HN 0.248 nan 8.250 nan 0.000 0.451 44 N N 0.851 119.434 118.700 -0.196 0.000 2.270 44 N HA -0.021 4.719 4.740 0.000 0.000 0.198 44 N C -0.386 175.219 175.510 0.159 0.000 1.117 44 N CA 0.013 53.072 53.050 0.016 0.000 0.845 44 N CB 0.548 39.078 38.487 0.071 0.000 0.980 44 N HN 0.142 nan 8.380 nan 0.000 0.486 45 S N -0.871 114.850 115.700 0.034 0.000 2.603 45 S HA 0.095 4.565 4.470 0.000 0.000 0.268 45 S C 1.507 176.074 174.600 -0.055 0.000 1.317 45 S CA -0.636 57.627 58.200 0.104 0.000 1.012 45 S CB 1.874 65.149 63.200 0.125 0.000 0.926 45 S HN -0.080 nan 8.310 nan 0.000 0.539 46 V N 2.023 121.848 119.914 -0.147 0.000 2.490 46 V HA -0.098 4.022 4.120 0.000 0.000 0.250 46 V C 2.081 178.028 176.094 -0.244 0.000 1.061 46 V CA 2.023 64.053 62.300 -0.449 0.000 1.064 46 V CB -0.791 30.869 31.823 -0.272 0.000 0.670 46 V HN 0.860 nan 8.190 nan 0.000 0.461 47 L N -0.170 120.969 121.223 -0.140 0.000 2.042 47 L HA -0.186 4.154 4.340 0.000 0.000 0.210 47 L C 2.207 178.878 176.870 -0.332 0.000 1.076 47 L CA 2.709 57.401 54.840 -0.246 0.000 0.749 47 L CB -1.236 40.645 42.059 -0.296 0.000 0.893 47 L HN 0.552 nan 8.230 nan 0.000 0.432 48 Y N -1.111 118.908 120.300 -0.469 0.000 2.200 48 Y HA -0.301 4.249 4.550 0.000 0.000 0.290 48 Y C 2.414 178.138 175.900 -0.292 0.000 1.137 48 Y CA 2.027 59.826 58.100 -0.501 0.000 1.163 48 Y CB -0.439 37.645 38.460 -0.626 0.000 0.988 48 Y HN 0.287 nan 8.280 nan 0.000 0.518 49 F N 0.158 120.002 119.950 -0.176 0.000 2.126 49 F HA -0.268 4.259 4.527 0.000 0.000 0.299 49 F C 1.956 177.561 175.800 -0.325 0.000 1.096 49 F CA 1.916 59.800 58.000 -0.193 0.000 1.255 49 F CB -0.362 38.440 39.000 -0.330 0.000 0.997 49 F HN 0.018 nan 8.300 nan 0.000 0.479 50 I N 0.068 120.358 120.570 -0.465 0.000 2.202 50 I HA -0.321 3.849 4.170 0.000 0.000 0.242 50 I C 2.298 178.141 176.117 -0.456 0.000 1.091 50 I CA 1.239 62.140 61.300 -0.665 0.000 1.368 50 I CB -0.548 36.995 38.000 -0.761 0.000 1.058 50 I HN 0.167 nan 8.210 nan 0.000 0.410 51 L N 0.416 121.387 121.223 -0.421 0.000 2.083 51 L HA -0.184 4.156 4.340 0.000 0.000 0.209 51 L C 2.710 179.422 176.870 -0.263 0.000 1.083 51 L CA 1.562 56.228 54.840 -0.291 0.000 0.752 51 L CB -0.702 41.091 42.059 -0.443 0.000 0.899 51 L HN 0.385 nan 8.230 nan 0.000 0.433 52 S N -1.070 114.373 115.700 -0.429 0.000 2.500 52 S HA -0.165 4.305 4.470 0.000 0.000 0.239 52 S C 1.778 176.198 174.600 -0.300 0.000 0.989 52 S CA 0.620 58.610 58.200 -0.350 0.000 0.951 52 S CB -0.171 62.835 63.200 -0.324 0.000 0.759 52 S HN 0.416 nan 8.310 nan 0.000 0.523 53 Q N 0.595 120.185 119.800 -0.351 0.000 2.311 53 Q HA 0.216 4.556 4.340 0.000 0.000 0.203 53 Q C 1.680 177.516 176.000 -0.273 0.000 0.954 53 Q CA 0.728 56.347 55.803 -0.305 0.000 0.885 53 Q CB -0.117 28.453 28.738 -0.281 0.000 0.963 53 Q HN 0.532 nan 8.270 nan 0.000 0.471 54 R N -1.191 119.103 120.500 -0.344 0.000 2.446 54 R HA 0.213 4.553 4.340 0.000 0.000 0.254 54 R C -0.293 175.535 176.300 -0.788 0.000 0.918 54 R CA 0.085 55.847 56.100 -0.562 0.000 1.069 54 R CB 0.959 30.825 30.300 -0.724 0.000 1.194 54 R HN 0.130 nan 8.270 nan 0.000 0.534 55 Y N -0.751 119.453 120.300 -0.160 0.000 2.553 55 Y HA 0.300 4.850 4.550 0.000 0.000 0.347 55 Y C 0.048 175.865 175.900 -0.138 0.000 1.019 55 Y CA -0.825 57.194 58.100 -0.135 0.000 1.032 55 Y CB 1.857 40.225 38.460 -0.152 0.000 1.284 55 Y HN -0.322 nan 8.280 nan 0.000 0.466 56 T N 4.284 118.881 114.554 0.071 0.000 2.794 56 T HA 0.467 4.817 4.350 0.000 0.000 0.304 56 T C -0.008 174.707 174.700 0.025 0.000 0.973 56 T CA -0.250 61.862 62.100 0.020 0.000 0.972 56 T CB -0.692 68.186 68.868 0.018 0.000 0.952 56 T HN 0.300 nan 8.240 nan 0.000 0.509 57 I N 2.805 123.366 120.570 -0.015 0.000 2.472 57 I HA 0.280 4.450 4.170 0.000 0.000 0.290 57 I C 0.635 176.789 176.117 0.062 0.000 1.016 57 I CA -0.355 60.931 61.300 -0.023 0.000 1.348 57 I CB 1.252 39.137 38.000 -0.192 0.000 1.417 57 I HN 0.389 nan 8.210 nan 0.000 0.521 58 T N 6.946 121.553 114.554 0.090 0.000 2.815 58 T HA 0.443 4.793 4.350 0.000 0.000 0.289 58 T C -0.697 174.119 174.700 0.193 0.000 1.000 58 T CA -0.368 61.813 62.100 0.135 0.000 0.958 58 T CB 1.116 70.054 68.868 0.116 0.000 0.944 58 T HN 0.182 nan 8.240 nan 0.000 0.442 59 L N 6.349 127.699 121.223 0.211 0.000 2.307 59 L HA 0.635 4.975 4.340 0.000 0.000 0.284 59 L C -0.153 176.819 176.870 0.169 0.000 1.023 59 L CA -0.104 54.852 54.840 0.192 0.000 0.810 59 L CB 0.473 42.679 42.059 0.245 0.000 1.231 59 L HN 0.791 nan 8.230 nan 0.000 0.423 60 H N 2.740 121.844 119.070 0.055 0.000 2.933 60 H HA 0.357 4.913 4.556 0.000 0.000 0.310 60 H C -1.441 173.881 175.328 -0.010 0.000 1.351 60 H CA -0.844 55.221 56.048 0.028 0.000 1.137 60 H CB 1.654 31.431 29.762 0.025 0.000 1.853 60 H HN 0.627 nan 8.280 nan 0.000 0.539 61 Q N 0.760 120.573 119.800 0.022 0.000 2.227 61 Q HA 0.164 4.504 4.340 0.000 0.000 0.332 61 Q C -1.008 175.038 176.000 0.076 0.000 0.878 61 Q CA -0.334 55.427 55.803 -0.070 0.000 1.120 61 Q CB 0.358 29.065 28.738 -0.052 0.000 1.315 61 Q HN 0.434 nan 8.270 nan 0.000 0.414 62 N N 1.486 120.389 118.700 0.339 0.000 2.501 62 N HA 0.200 4.940 4.740 0.000 0.000 0.245 62 N C -1.880 173.740 175.510 0.184 0.000 0.974 62 N CA -1.853 51.331 53.050 0.222 0.000 0.941 62 N CB 1.579 40.164 38.487 0.163 0.000 1.122 62 N HN 0.172 nan 8.380 nan 0.000 0.507 63 P HA -0.032 nan 4.420 nan 0.000 0.231 63 P C -0.132 177.236 177.300 0.114 0.000 1.158 63 P CA 0.894 64.050 63.100 0.094 0.000 0.763 63 P CB 0.357 32.095 31.700 0.063 0.000 0.805 64 N N -0.474 118.273 118.700 0.079 0.000 2.336 64 N HA 0.019 4.759 4.740 0.000 0.000 0.189 64 N C 0.461 175.973 175.510 0.003 0.000 1.113 64 N CA -0.014 53.059 53.050 0.037 0.000 0.858 64 N CB 0.148 38.626 38.487 -0.014 0.000 0.970 64 N HN 0.279 nan 8.380 nan 0.000 0.471 65 E N 0.911 121.146 120.200 0.059 0.000 2.134 65 E HA 0.124 4.474 4.350 0.000 0.000 0.278 65 E C -0.739 175.999 176.600 0.231 0.000 0.959 65 E CA -0.715 55.691 56.400 0.009 0.000 0.783 65 E CB 0.478 30.059 29.700 -0.197 0.000 1.095 65 E HN -0.061 nan 8.360 nan 0.000 0.399 66 F N 2.584 122.530 119.950 -0.006 0.000 2.571 66 F HA 0.076 4.603 4.527 0.000 0.000 0.384 66 F C 0.492 176.313 175.800 0.036 0.000 1.058 66 F CA -0.115 57.895 58.000 0.017 0.000 1.200 66 F CB 0.439 39.441 39.000 0.004 0.000 1.077 66 F HN 0.263 nan 8.300 nan 0.000 0.558 67 S N 2.847 118.668 115.700 0.202 0.000 2.638 67 S HA 0.328 4.798 4.470 0.000 0.000 0.302 67 S C 0.595 175.238 174.600 0.071 0.000 1.096 67 S CA -0.861 57.436 58.200 0.163 0.000 0.953 67 S CB 2.078 65.409 63.200 0.219 0.000 1.107 67 S HN 0.489 nan 8.310 nan 0.000 0.503 68 D N 0.282 120.716 120.400 0.056 0.000 2.194 68 D HA 0.173 4.813 4.640 0.000 0.000 0.204 68 D C 0.137 176.440 176.300 0.006 0.000 0.964 68 D CA 1.133 55.137 54.000 0.006 0.000 0.846 68 D CB 0.163 40.947 40.800 -0.027 0.000 0.962 68 D HN 0.266 nan 8.370 nan 0.000 0.490 69 L N -0.204 121.043 121.223 0.040 0.000 2.465 69 L HA 0.451 4.791 4.340 0.000 0.000 0.257 69 L C -1.107 175.789 176.870 0.042 0.000 0.988 69 L CA -0.902 53.962 54.840 0.040 0.000 0.827 69 L CB 3.223 45.344 42.059 0.104 0.000 1.397 69 L HN -0.392 nan 8.230 nan 0.000 0.410 70 V N 1.240 121.137 119.914 -0.027 0.000 2.577 70 V HA 0.470 4.590 4.120 0.000 0.000 0.303 70 V C -0.915 175.096 176.094 -0.138 0.000 1.042 70 V CA -0.436 61.819 62.300 -0.076 0.000 0.872 70 V CB 1.846 33.604 31.823 -0.109 0.000 0.998 70 V HN 0.399 nan 8.190 nan 0.000 0.423 71 F N 2.474 122.229 119.950 -0.326 0.000 2.421 71 F HA 0.839 5.366 4.527 0.000 0.000 0.337 71 F C 0.934 176.380 175.800 -0.589 0.000 1.105 71 F CA 0.184 57.978 58.000 -0.342 0.000 1.049 71 F CB 2.128 40.766 39.000 -0.603 0.000 1.139 71 F HN 0.671 nan 8.300 nan 0.000 0.479 72 G N 1.929 110.840 108.800 0.185 0.000 2.870 72 G HA2 0.574 4.534 3.960 0.000 0.000 0.299 72 G HA3 0.574 4.534 3.960 0.000 0.000 0.299 72 G C -1.851 173.609 174.900 0.933 0.000 1.324 72 G CA -0.956 44.419 45.100 0.458 0.000 0.808 72 G HN 0.598 nan 8.290 nan 0.000 0.535 73 N N -0.127 119.302 118.700 1.215 0.000 2.446 73 N HA 0.384 5.124 4.740 0.000 0.000 0.272 73 N C -3.016 173.066 175.510 0.954 0.000 1.127 73 N CA -0.920 52.693 53.050 0.937 0.000 0.896 73 N CB 3.275 42.128 38.487 0.611 0.000 1.658 73 N HN 0.191 nan 8.380 nan 0.000 0.483 86 N N -0.605 118.126 118.700 0.051 0.000 2.291 86 N HA 0.355 5.095 4.740 0.000 0.000 0.244 86 N C -0.889 174.637 175.510 0.026 0.000 1.216 86 N CA 0.198 53.290 53.050 0.070 0.000 0.879 86 N CB 0.811 39.279 38.487 -0.031 0.000 1.167 86 N HN 0.596 nan 8.380 nan 0.000 0.515 87 A N 0.835 123.676 122.820 0.035 0.000 2.246 87 A HA 0.397 4.717 4.320 0.000 0.000 0.291 87 A C 0.018 177.669 177.584 0.112 0.000 1.103 87 A CA -0.256 51.786 52.037 0.008 0.000 0.844 87 A CB 0.656 19.649 19.000 -0.011 0.000 1.136 87 A HN 0.224 nan 8.150 nan 0.000 0.500 88 K N 0.749 121.202 120.400 0.090 0.000 2.339 88 K HA 0.270 4.590 4.320 0.000 0.000 0.286 88 K C -0.470 176.221 176.600 0.153 0.000 1.050 88 K CA 0.329 56.722 56.287 0.177 0.000 0.956 88 K CB 0.650 33.252 32.500 0.170 0.000 0.990 88 K HN 0.538 nan 8.250 nan 0.000 0.475 89 R N 1.829 122.459 120.500 0.217 0.000 2.346 89 R HA 0.372 4.712 4.340 0.000 0.000 0.311 89 R C -0.824 175.683 176.300 0.346 0.000 0.983 89 R CA -0.798 55.412 56.100 0.183 0.000 0.880 89 R CB 1.385 31.704 30.300 0.031 0.000 1.100 89 R HN 0.235 nan 8.270 nan 0.000 0.453 90 V N 4.228 124.248 119.914 0.176 0.000 2.409 90 V HA 0.296 4.416 4.120 0.000 0.000 0.291 90 V C -0.691 175.462 176.094 0.098 0.000 1.020 90 V CA -0.835 61.492 62.300 0.045 0.000 0.848 90 V CB 1.277 32.716 31.823 -0.639 0.000 0.990 90 V HN 0.559 nan 8.190 nan 0.000 0.430 91 F N 6.183 126.015 119.950 -0.197 0.000 2.404 91 F HA 0.699 5.226 4.527 0.000 0.000 0.345 91 F C -0.980 174.869 175.800 0.081 0.000 1.110 91 F CA -0.579 57.084 58.000 -0.562 0.000 1.130 91 F CB 0.869 39.237 39.000 -1.055 0.000 1.129 91 F HN 0.521 nan 8.300 nan 0.000 0.500 92 Y N 4.790 124.726 120.300 -0.607 0.000 2.348 92 Y HA 0.472 5.022 4.550 0.000 0.000 0.321 92 Y C -1.176 174.430 175.900 -0.489 0.000 1.163 92 Y CA -0.827 57.070 58.100 -0.339 0.000 1.070 92 Y CB 1.285 39.906 38.460 0.268 0.000 1.250 92 Y HN 0.770 nan 8.280 nan 0.000 0.425 93 T N 2.431 116.517 114.554 -0.780 0.000 2.843 93 T HA 0.548 4.898 4.350 0.000 0.000 0.302 93 T C 0.334 174.842 174.700 -0.319 0.000 1.232 93 T CA 0.015 61.775 62.100 -0.567 0.000 1.009 93 T CB 1.336 69.940 68.868 -0.441 0.000 1.254 93 T HN 0.812 nan 8.240 nan 0.000 0.504 94 G N 0.669 109.388 108.800 -0.135 0.000 2.921 94 G HA2 0.219 4.179 3.960 0.000 0.000 0.213 94 G HA3 0.219 4.179 3.960 0.000 0.000 0.213 94 G C 0.289 175.414 174.900 0.375 0.000 1.143 94 G CA -0.162 45.014 45.100 0.127 0.000 0.764 94 G HN 0.692 nan 8.290 nan 0.000 0.542 95 E N 0.867 121.183 120.200 0.192 0.000 2.410 95 E HA -0.007 4.343 4.350 0.000 0.000 0.255 95 E C -0.499 176.111 176.600 0.017 0.000 1.194 95 E CA -0.398 56.071 56.400 0.116 0.000 0.955 95 E CB 0.623 30.358 29.700 0.059 0.000 0.988 95 E HN 0.035 nan 8.360 nan 0.000 0.461 96 N N 1.801 120.281 118.700 -0.368 0.000 3.124 96 N HA -0.039 4.701 4.740 0.000 0.000 0.284 96 N C -1.149 174.229 175.510 -0.219 0.000 1.209 96 N CA 0.250 52.843 53.050 -0.762 0.000 1.149 96 N CB -0.223 37.545 38.487 -1.198 0.000 1.434 96 N HN 0.426 nan 8.380 nan 0.000 0.529 97 E N 0.700 120.922 120.200 0.036 0.000 2.244 97 E HA 0.274 4.624 4.350 0.000 0.000 0.260 97 E C -0.939 175.798 176.600 0.228 0.000 0.884 97 E CA -0.581 55.898 56.400 0.132 0.000 0.777 97 E CB 0.841 30.676 29.700 0.224 0.000 1.197 97 E HN 0.191 nan 8.360 nan 0.000 0.416 98 S N 4.647 120.409 115.700 0.104 0.000 2.576 98 S HA 0.239 4.709 4.470 0.000 0.000 0.276 98 S C -2.279 172.240 174.600 -0.135 0.000 1.339 98 S CA -0.930 57.312 58.200 0.071 0.000 1.039 98 S CB 0.556 63.772 63.200 0.025 0.000 0.902 98 S HN 0.488 nan 8.310 nan 0.000 0.516 99 P HA 0.124 nan 4.420 nan 0.000 0.269 99 P C -0.612 176.218 177.300 -0.783 0.000 1.209 99 P CA -0.237 62.325 63.100 -0.896 0.000 0.776 99 P CB 0.245 31.409 31.700 -0.893 0.000 0.876 100 N N 1.684 119.968 118.700 -0.692 0.000 2.462 100 N HA 0.178 4.918 4.740 0.000 0.000 0.242 100 N C -0.062 175.340 175.510 -0.179 0.000 1.010 100 N CA -0.365 52.520 53.050 -0.274 0.000 0.939 100 N CB -0.050 38.379 38.487 -0.097 0.000 1.127 100 N HN 0.198 nan 8.380 nan 0.000 0.509 101 F N 1.830 121.846 119.950 0.110 0.000 2.802 101 F HA 0.115 4.642 4.527 0.000 0.000 0.300 101 F C 1.686 177.565 175.800 0.131 0.000 1.168 101 F CA -0.018 58.080 58.000 0.164 0.000 1.433 101 F CB -0.001 39.154 39.000 0.257 0.000 1.115 101 F HN 0.590 nan 8.300 nan 0.000 0.582 102 N N -0.091 118.732 118.700 0.205 0.000 2.333 102 N HA 0.024 4.764 4.740 0.000 0.000 0.178 102 N C 1.853 177.417 175.510 0.089 0.000 1.018 102 N CA 0.889 54.024 53.050 0.142 0.000 0.882 102 N CB 0.010 38.546 38.487 0.082 0.000 0.984 102 N HN 0.336 nan 8.380 nan 0.000 0.434 103 L N -0.802 120.429 121.223 0.014 0.000 2.354 103 L HA 0.207 4.548 4.340 0.000 0.000 0.212 103 L C -0.181 176.440 176.870 -0.414 0.000 1.091 103 L CA 0.406 55.114 54.840 -0.221 0.000 0.828 103 L CB 0.083 41.935 42.059 -0.345 0.000 0.973 103 L HN -0.077 nan 8.230 nan 0.000 0.461 104 F N -0.318 119.659 119.950 0.045 0.000 2.482 104 F HA 0.225 4.752 4.527 0.000 0.000 0.331 104 F C 1.146 177.024 175.800 0.130 0.000 1.115 104 F CA -0.848 57.204 58.000 0.086 0.000 0.955 104 F CB 1.191 40.232 39.000 0.068 0.000 1.136 104 F HN -0.130 nan 8.300 nan 0.000 0.452 105 D N 1.700 122.269 120.400 0.282 0.000 2.144 105 D HA -0.137 4.503 4.640 0.000 0.000 0.200 105 D C -0.256 175.779 176.300 -0.441 0.000 0.978 105 D CA 1.840 55.833 54.000 -0.012 0.000 0.833 105 D CB 0.159 40.991 40.800 0.053 0.000 0.961 105 D HN 0.354 nan 8.370 nan 0.000 0.470 106 Y N -0.863 119.594 120.300 0.261 0.000 2.581 106 Y HA 0.554 5.104 4.550 0.000 0.000 0.345 106 Y C -0.278 175.827 175.900 0.342 0.000 1.036 106 Y CA -1.143 57.099 58.100 0.236 0.000 1.042 106 Y CB 2.279 40.736 38.460 -0.005 0.000 1.289 106 Y HN -0.196 nan 8.280 nan 0.000 0.471 107 A N 1.821 125.014 122.820 0.621 0.000 2.549 107 A HA 0.844 5.164 4.320 0.000 0.000 0.297 107 A C -1.801 175.966 177.584 0.304 0.000 1.061 107 A CA -0.589 51.751 52.037 0.504 0.000 0.690 107 A CB 1.126 20.442 19.000 0.526 0.000 1.287 107 A HN 0.666 nan 8.150 nan 0.000 0.402 108 I N 1.594 122.290 120.570 0.211 0.000 2.418 108 I HA 0.666 4.836 4.170 0.000 0.000 0.287 108 I C 0.666 176.851 176.117 0.114 0.000 1.008 108 I CA 0.057 61.334 61.300 -0.038 0.000 1.104 108 I CB 2.187 40.201 38.000 0.024 0.000 1.264 108 I HN 0.927 nan 8.210 nan 0.000 0.438 109 G N 3.695 112.512 108.800 0.030 0.000 2.753 109 G HA2 0.398 4.358 3.960 0.000 0.000 0.303 109 G HA3 0.398 4.358 3.960 0.000 0.000 0.303 109 G C -0.538 174.427 174.900 0.109 0.000 1.242 109 G CA -0.277 44.941 45.100 0.197 0.000 0.810 109 G HN 0.334 nan 8.290 nan 0.000 0.515 110 F N 0.432 120.599 119.950 0.362 0.000 2.678 110 F HA 0.306 4.833 4.527 0.000 0.000 0.291 110 F C 0.986 177.002 175.800 0.360 0.000 1.123 110 F CA -0.374 57.825 58.000 0.332 0.000 1.395 110 F CB 0.410 39.631 39.000 0.368 0.000 1.121 110 F HN 0.063 nan 8.300 nan 0.000 0.592 111 D N 1.894 122.637 120.400 0.572 0.000 2.449 111 D HA -0.050 4.590 4.640 0.000 0.000 0.236 111 D C 0.151 176.658 176.300 0.344 0.000 1.149 111 D CA 0.557 54.773 54.000 0.360 0.000 0.878 111 D CB 0.556 41.445 40.800 0.149 0.000 1.198 111 D HN 0.340 nan 8.370 nan 0.000 0.446 112 E N 1.466 121.823 120.200 0.262 0.000 1.964 112 E HA 0.268 4.618 4.350 0.000 0.000 0.264 112 E C -0.293 176.389 176.600 0.136 0.000 1.120 112 E CA -0.148 56.403 56.400 0.253 0.000 1.061 112 E CB 0.543 30.395 29.700 0.253 0.000 1.190 112 E HN 0.259 nan 8.360 nan 0.000 0.459 113 L N 1.033 122.325 121.223 0.114 0.000 2.393 113 L HA 0.593 4.933 4.340 0.000 0.000 0.260 113 L C -1.716 175.217 176.870 0.105 0.000 1.002 113 L CA -0.859 53.969 54.840 -0.019 0.000 0.818 113 L CB 2.519 44.425 42.059 -0.255 0.000 1.369 113 L HN 0.068 nan 8.230 nan 0.000 0.412 114 D N 2.498 122.938 120.400 0.067 0.000 2.549 114 D HA 0.297 4.937 4.640 0.000 0.000 0.251 114 D C -1.266 175.122 176.300 0.147 0.000 1.153 114 D CA -0.111 53.977 54.000 0.148 0.000 0.861 114 D CB 1.423 42.279 40.800 0.092 0.000 1.207 114 D HN 0.435 nan 8.370 nan 0.000 0.543 115 F N 4.864 124.821 119.950 0.012 0.000 2.749 115 F HA 0.325 4.852 4.527 0.000 0.000 0.380 115 F C 0.721 176.490 175.800 -0.052 0.000 1.365 115 F CA -0.685 57.241 58.000 -0.122 0.000 1.186 115 F CB -1.056 37.739 39.000 -0.342 0.000 1.080 115 F HN 0.345 nan 8.300 nan 0.000 0.513 116 N N 0.636 119.450 118.700 0.191 0.000 1.188 116 N HA -0.315 4.425 4.740 0.000 0.000 0.128 116 N C 0.701 176.277 175.510 0.111 0.000 0.759 116 N CA 1.965 55.079 53.050 0.107 0.000 0.905 116 N CB -0.819 37.704 38.487 0.060 0.000 1.156 116 N HN 0.259 nan 8.380 nan 0.000 0.553 117 D N 1.383 121.812 120.400 0.048 0.000 2.371 117 D HA -0.011 4.629 4.640 0.000 0.000 0.221 117 D C 1.555 177.958 176.300 0.172 0.000 0.986 117 D CA 0.564 54.627 54.000 0.104 0.000 0.899 117 D CB -0.123 40.706 40.800 0.049 0.000 0.902 117 D HN 0.341 nan 8.370 nan 0.000 0.530 118 R N -0.715 119.751 120.500 -0.056 0.000 2.275 118 R HA 0.019 4.359 4.340 0.000 0.000 0.199 118 R C 0.055 176.627 176.300 0.454 0.000 0.989 118 R CA 0.181 56.218 56.100 -0.106 0.000 1.016 118 R CB 0.382 30.089 30.300 -0.988 0.000 0.918 118 R HN 0.127 nan 8.270 nan 0.000 0.473 119 Y N 0.305 120.824 120.300 0.364 0.000 2.457 119 Y HA 0.419 4.969 4.550 0.000 0.000 0.343 119 Y C -1.714 174.158 175.900 -0.047 0.000 0.994 119 Y CA -1.849 56.441 58.100 0.317 0.000 1.031 119 Y CB 1.534 40.198 38.460 0.340 0.000 1.246 119 Y HN -0.172 nan 8.280 nan 0.000 0.449 120 L N 6.402 126.824 121.223 -1.335 0.000 2.385 120 L HA 0.628 4.968 4.340 0.000 0.000 0.273 120 L C -1.180 174.972 176.870 -1.197 0.000 0.990 120 L CA -0.740 53.305 54.840 -1.325 0.000 0.821 120 L CB 1.710 42.710 42.059 -1.765 0.000 1.279 120 L HN 0.753 nan 8.230 nan 0.000 0.412 121 R N 5.642 125.727 120.500 -0.692 0.000 2.216 121 R HA 0.571 4.911 4.340 0.000 0.000 0.332 121 R C -1.022 175.084 176.300 -0.324 0.000 1.056 121 R CA -0.175 55.730 56.100 -0.325 0.000 0.901 121 R CB 0.540 30.851 30.300 0.018 0.000 1.039 121 R HN 0.869 nan 8.270 nan 0.000 0.456 122 M N 7.550 126.957 119.600 -0.322 0.000 1.988 122 M HA 0.370 4.850 4.480 0.000 0.000 0.243 122 M C -2.564 173.503 176.300 -0.389 0.000 0.897 122 M CA -2.072 53.022 55.300 -0.343 0.000 0.935 122 M CB 1.799 34.237 32.600 -0.270 0.000 1.956 122 M HN 0.441 nan 8.290 nan 0.000 0.389 123 P HA 0.074 nan 4.420 nan 0.000 0.270 123 P C 0.689 177.770 177.300 -0.365 0.000 1.223 123 P CA -0.273 62.508 63.100 -0.533 0.000 0.785 123 P CB 0.824 32.374 31.700 -0.251 0.000 0.923 124 L N 1.264 122.430 121.223 -0.096 0.000 2.191 124 L HA -0.213 4.127 4.340 0.000 0.000 0.212 124 L C 2.173 179.175 176.870 0.220 0.000 1.103 124 L CA 1.363 56.286 54.840 0.138 0.000 0.769 124 L CB -0.626 41.651 42.059 0.364 0.000 0.908 124 L HN 0.530 nan 8.230 nan 0.000 0.438 125 Y N -2.716 117.760 120.300 0.293 0.000 2.256 125 Y HA -0.325 4.226 4.550 0.000 0.000 0.288 125 Y C 2.299 178.351 175.900 0.254 0.000 1.155 125 Y CA 1.130 59.399 58.100 0.282 0.000 1.203 125 Y CB -1.378 37.324 38.460 0.404 0.000 0.980 125 Y HN 0.070 nan 8.280 nan 0.000 0.530 126 Y N 1.615 121.874 120.300 -0.070 0.000 2.200 126 Y HA -0.147 4.403 4.550 0.000 0.000 0.290 126 Y C 2.243 178.150 175.900 0.012 0.000 1.137 126 Y CA 1.667 59.743 58.100 -0.040 0.000 1.163 126 Y CB -0.682 37.639 38.460 -0.233 0.000 0.988 126 Y HN 0.382 nan 8.280 nan 0.000 0.518 127 D N -0.698 119.775 120.400 0.123 0.000 2.144 127 D HA -0.194 4.446 4.640 0.000 0.000 0.200 127 D C 2.220 178.587 176.300 0.112 0.000 0.978 127 D CA 1.006 55.066 54.000 0.101 0.000 0.833 127 D CB -0.051 40.862 40.800 0.190 0.000 0.961 127 D HN 0.046 nan 8.370 nan 0.000 0.470 128 R N 0.030 120.612 120.500 0.137 0.000 2.092 128 R HA 0.041 4.381 4.340 0.000 0.000 0.231 128 R C 2.190 178.444 176.300 -0.077 0.000 1.119 128 R CA 1.004 57.170 56.100 0.110 0.000 0.970 128 R CB -0.695 29.670 30.300 0.109 0.000 0.864 128 R HN 0.290 nan 8.270 nan 0.000 0.440 129 L N -0.315 120.792 121.223 -0.192 0.000 2.079 129 L HA -0.238 4.102 4.340 0.000 0.000 0.210 129 L C 2.600 178.948 176.870 -0.871 0.000 1.081 129 L CA 1.891 56.409 54.840 -0.536 0.000 0.752 129 L CB -0.735 40.818 42.059 -0.844 0.000 0.896 129 L HN 0.462 nan 8.230 nan 0.000 0.433 130 H N -0.573 117.976 119.070 -0.869 0.000 2.319 130 H HA -0.219 4.338 4.556 0.000 0.000 0.299 130 H C 2.211 177.209 175.328 -0.550 0.000 1.092 130 H CA 2.009 57.679 56.048 -0.631 0.000 1.302 130 H CB 0.077 29.577 29.762 -0.435 0.000 1.373 130 H HN 0.437 nan 8.280 nan 0.000 0.497 131 H N 0.553 119.422 119.070 -0.335 0.000 2.357 131 H HA -0.061 4.495 4.556 0.000 0.000 0.301 131 H C 2.359 177.478 175.328 -0.348 0.000 1.082 131 H CA 0.923 56.759 56.048 -0.354 0.000 1.342 131 H CB 0.203 29.840 29.762 -0.208 0.000 1.389 131 H HN 0.259 nan 8.280 nan 0.000 0.511 132 K N 0.990 121.212 120.400 -0.297 0.000 2.032 132 K HA -0.040 4.280 4.320 0.000 0.000 0.209 132 K C 2.342 178.828 176.600 -0.191 0.000 1.048 132 K CA 1.041 57.093 56.287 -0.392 0.000 0.927 132 K CB -0.696 31.514 32.500 -0.484 0.000 0.712 132 K HN 0.231 nan 8.250 nan 0.000 0.441 133 A N 1.781 124.435 122.820 -0.276 0.000 1.883 133 A HA -0.214 4.106 4.320 0.000 0.000 0.217 133 A C 2.094 179.565 177.584 -0.187 0.000 1.186 133 A CA 1.803 53.657 52.037 -0.304 0.000 0.624 133 A CB -0.436 18.080 19.000 -0.807 0.000 0.822 133 A HN 0.425 nan 8.150 nan 0.000 0.444 134 E N -0.002 120.074 120.200 -0.207 0.000 2.150 134 E HA -0.134 4.216 4.350 0.000 0.000 0.193 134 E C 2.295 178.899 176.600 0.006 0.000 0.985 134 E CA 1.279 57.657 56.400 -0.036 0.000 0.814 134 E CB -0.209 29.404 29.700 -0.146 0.000 0.752 134 E HN 0.792 nan 8.360 nan 0.000 0.466 135 S N 0.265 115.963 115.700 -0.003 0.000 2.447 135 S HA -0.049 4.421 4.470 0.000 0.000 0.233 135 S C 1.911 176.613 174.600 0.170 0.000 1.006 135 S CA 0.467 58.731 58.200 0.107 0.000 0.957 135 S CB 0.128 63.393 63.200 0.109 0.000 0.773 135 S HN 0.029 nan 8.310 nan 0.000 0.507 136 V N 2.150 122.113 119.914 0.081 0.000 3.649 136 V HA 0.212 4.332 4.120 0.000 0.000 0.275 136 V C 0.965 177.066 176.094 0.012 0.000 1.281 136 V CA 0.386 62.689 62.300 0.005 0.000 1.143 136 V CB -0.831 31.057 31.823 0.108 0.000 0.892 136 V HN 0.507 nan 8.190 nan 0.000 0.441 137 N N 2.563 121.291 118.700 0.047 0.000 3.103 137 N HA 0.032 4.772 4.740 0.000 0.000 0.305 137 N C -0.754 174.762 175.510 0.010 0.000 1.232 137 N CA 0.236 53.314 53.050 0.047 0.000 1.190 137 N CB -0.310 38.225 38.487 0.080 0.000 1.461 137 N HN 0.355 nan 8.380 nan 0.000 0.538 138 D N -0.246 120.148 120.400 -0.010 0.000 2.990 138 D HA 0.064 4.704 4.640 0.000 0.000 0.227 138 D C 0.713 176.997 176.300 -0.026 0.000 1.249 138 D CA -0.284 53.699 54.000 -0.028 0.000 0.891 138 D CB 1.452 42.300 40.800 0.080 0.000 1.647 138 D HN 0.351 nan 8.370 nan 0.000 0.530 139 T N -0.383 114.144 114.554 -0.045 0.000 3.077 139 T HA -0.113 4.237 4.350 0.000 0.000 0.269 139 T C 1.349 176.093 174.700 0.073 0.000 1.146 139 T CA 1.648 63.776 62.100 0.045 0.000 1.091 139 T CB -0.355 68.610 68.868 0.161 0.000 0.892 139 T HN 0.416 nan 8.240 nan 0.000 0.533 140 T N -1.862 112.745 114.554 0.088 0.000 3.044 140 T HA 0.646 4.996 4.350 0.000 0.000 0.260 140 T C 0.772 175.516 174.700 0.073 0.000 1.019 140 T CA -0.070 62.097 62.100 0.112 0.000 0.921 140 T CB -0.003 68.975 68.868 0.184 0.000 1.053 140 T HN 0.528 nan 8.240 nan 0.000 0.533 141 A N 3.286 126.071 122.820 -0.059 0.000 2.407 141 A HA 0.558 4.878 4.320 0.000 0.000 0.248 141 A C -0.917 176.457 177.584 -0.350 0.000 1.082 141 A CA -1.399 50.388 52.037 -0.416 0.000 0.785 141 A CB 0.412 19.031 19.000 -0.634 0.000 1.020 141 A HN 0.268 nan 8.150 nan 0.000 0.489 142 P HA 0.046 nan 4.420 nan 0.000 0.249 142 P C -0.629 176.345 177.300 -0.544 0.000 1.229 142 P CA 0.825 63.622 63.100 -0.504 0.000 0.788 142 P CB -0.028 31.317 31.700 -0.591 0.000 1.072 143 Y N 0.398 120.568 120.300 -0.218 0.000 2.377 143 Y HA 0.418 4.968 4.550 0.000 0.000 0.339 143 Y C 0.946 176.803 175.900 -0.070 0.000 1.011 143 Y CA -1.148 56.894 58.100 -0.097 0.000 1.093 143 Y CB 2.065 40.520 38.460 -0.008 0.000 1.201 143 Y HN -0.316 nan 8.280 nan 0.000 0.455 144 K N 3.963 124.438 120.400 0.125 0.000 2.159 144 K HA 0.581 4.901 4.320 0.000 0.000 0.266 144 K C -1.604 175.031 176.600 0.058 0.000 0.975 144 K CA -0.472 55.852 56.287 0.061 0.000 0.865 144 K CB 0.815 33.334 32.500 0.032 0.000 1.087 144 K HN 0.696 nan 8.250 nan 0.000 0.446 145 L N 4.103 125.358 121.223 0.053 0.000 2.295 145 L HA 0.360 4.700 4.340 0.000 0.000 0.285 145 L C -0.243 176.655 176.870 0.046 0.000 1.035 145 L CA -1.200 53.674 54.840 0.057 0.000 0.806 145 L CB 1.387 43.497 42.059 0.084 0.000 1.214 145 L HN 0.587 nan 8.230 nan 0.000 0.426 146 K N 1.882 122.305 120.400 0.038 0.000 2.527 146 K HA 0.020 4.340 4.320 0.000 0.000 0.278 146 K C -0.458 176.163 176.600 0.036 0.000 0.981 146 K CA -0.014 56.290 56.287 0.028 0.000 1.009 146 K CB -0.013 32.498 32.500 0.019 0.000 0.895 146 K HN 0.335 nan 8.250 nan 0.000 0.493 147 D N 2.961 123.377 120.400 0.027 0.000 2.455 147 D HA -0.041 4.599 4.640 0.000 0.000 0.241 147 D C 0.336 176.652 176.300 0.028 0.000 1.138 147 D CA 0.382 54.399 54.000 0.028 0.000 0.877 147 D CB 0.317 41.130 40.800 0.021 0.000 1.187 147 D HN 0.483 nan 8.370 nan 0.000 0.451 148 N N -0.527 118.192 118.700 0.032 0.000 2.857 148 N HA -0.207 4.533 4.740 0.000 0.000 0.242 148 N C 0.173 175.700 175.510 0.030 0.000 0.983 148 N CA 1.161 54.228 53.050 0.028 0.000 0.934 148 N CB -1.538 36.959 38.487 0.017 0.000 1.115 148 N HN 0.552 nan 8.380 nan 0.000 0.593 149 S N -0.101 115.625 115.700 0.043 0.000 2.617 149 S HA 0.364 4.834 4.470 0.000 0.000 0.259 149 S C 1.644 176.280 174.600 0.060 0.000 1.301 149 S CA -0.467 57.761 58.200 0.046 0.000 0.984 149 S CB 1.130 64.367 63.200 0.061 0.000 0.954 149 S HN 0.106 nan 8.310 nan 0.000 0.572 150 L N 0.562 121.810 121.223 0.041 0.000 1.997 150 L HA -0.110 4.230 4.340 0.000 0.000 0.216 150 L C 2.064 178.936 176.870 0.003 0.000 1.074 150 L CA 1.944 56.782 54.840 -0.004 0.000 0.763 150 L CB -1.548 40.469 42.059 -0.069 0.000 0.890 150 L HN 0.819 nan 8.230 nan 0.000 0.434 151 Y N -0.994 119.382 120.300 0.128 0.000 2.616 151 Y HA 0.067 4.617 4.550 0.000 0.000 0.296 151 Y C 2.235 178.181 175.900 0.077 0.000 1.154 151 Y CA 0.684 58.857 58.100 0.121 0.000 1.325 151 Y CB -0.561 37.958 38.460 0.098 0.000 1.007 151 Y HN 0.300 nan 8.280 nan 0.000 0.542 152 A N -0.760 122.167 122.820 0.178 0.000 2.195 152 A HA 0.085 4.405 4.320 0.000 0.000 0.210 152 A C 1.996 179.627 177.584 0.079 0.000 1.165 152 A CA 0.166 52.271 52.037 0.113 0.000 0.806 152 A CB -0.522 18.530 19.000 0.087 0.000 0.847 152 A HN 0.434 nan 8.150 nan 0.000 0.482 153 L N -0.060 121.205 121.223 0.071 0.000 2.012 153 L HA -0.140 4.200 4.340 0.000 0.000 0.210 153 L C 0.917 177.819 176.870 0.052 0.000 1.073 153 L CA 1.166 56.036 54.840 0.050 0.000 0.748 153 L CB -0.477 41.603 42.059 0.035 0.000 0.891 153 L HN 0.344 nan 8.230 nan 0.000 0.431 154 K N 0.602 121.041 120.400 0.065 0.000 2.230 154 K HA 0.086 4.406 4.320 0.000 0.000 0.253 154 K C 0.055 176.686 176.600 0.051 0.000 1.008 154 K CA -0.647 55.677 56.287 0.061 0.000 0.910 154 K CB 0.360 32.904 32.500 0.073 0.000 0.994 154 K HN -0.158 nan 8.250 nan 0.000 0.495 155 K N 2.786 123.214 120.400 0.045 0.000 2.350 155 K HA 0.144 4.464 4.320 0.000 0.000 0.279 155 K C -2.016 174.592 176.600 0.013 0.000 1.027 155 K CA -1.516 54.794 56.287 0.039 0.000 0.969 155 K CB 0.072 32.602 32.500 0.051 0.000 0.954 155 K HN 0.510 nan 8.250 nan 0.000 0.474 156 P HA 0.115 nan 4.420 nan 0.000 0.276 156 P C -0.361 176.785 177.300 -0.257 0.000 1.252 156 P CA -0.400 62.638 63.100 -0.103 0.000 0.802 156 P CB 0.841 32.478 31.700 -0.106 0.000 1.035 157 S N -0.059 115.490 115.700 -0.252 0.000 2.719 157 S HA 0.403 4.873 4.470 0.000 0.000 0.285 157 S C 0.401 174.668 174.600 -0.555 0.000 1.137 157 S CA -0.601 57.432 58.200 -0.279 0.000 1.012 157 S CB 0.545 63.729 63.200 -0.027 0.000 1.134 157 S HN 0.582 nan 8.310 nan 0.000 0.544 158 H N -0.943 118.185 119.070 0.096 0.000 3.007 158 H HA 0.225 4.781 4.556 0.000 0.000 0.251 158 H C 0.673 176.066 175.328 0.109 0.000 1.188 158 H CA -0.057 56.048 56.048 0.095 0.000 1.017 158 H CB -0.150 29.652 29.762 0.066 0.000 1.805 158 H HN 0.805 nan 8.280 nan 0.000 0.659 159 C N -1.580 117.834 119.300 0.189 0.000 2.906 159 C HA 0.235 4.695 4.460 0.000 0.000 0.274 159 C C 2.172 177.272 174.990 0.183 0.000 1.257 159 C CA -0.628 58.484 59.018 0.156 0.000 1.695 159 C CB -1.870 25.933 27.740 0.105 0.000 1.958 159 C HN 0.294 nan 8.230 nan 0.000 0.619 160 F N 2.731 122.757 119.950 0.127 0.000 2.069 160 F HA -0.106 4.421 4.527 0.000 0.000 0.298 160 F C 2.578 178.513 175.800 0.224 0.000 1.113 160 F CA 2.314 60.427 58.000 0.189 0.000 1.214 160 F CB -0.136 38.922 39.000 0.096 0.000 0.978 160 F HN 0.129 nan 8.300 nan 0.000 0.474 161 K N 0.262 120.885 120.400 0.371 0.000 2.097 161 K HA -0.247 4.073 4.320 0.000 0.000 0.206 161 K C 2.103 178.771 176.600 0.113 0.000 1.049 161 K CA 1.821 58.253 56.287 0.242 0.000 0.933 161 K CB -0.264 32.336 32.500 0.166 0.000 0.717 161 K HN 0.363 nan 8.250 nan 0.000 0.442 162 E N 0.190 120.438 120.200 0.079 0.000 2.110 162 E HA -0.165 4.185 4.350 0.000 0.000 0.193 162 E C 1.224 177.790 176.600 -0.056 0.000 0.988 162 E CA 1.302 57.712 56.400 0.018 0.000 0.804 162 E CB 0.232 29.947 29.700 0.024 0.000 0.745 162 E HN 0.252 nan 8.360 nan 0.000 0.458 163 K N -0.851 119.474 120.400 -0.125 0.000 2.400 163 K HA 0.019 4.340 4.320 0.000 0.000 0.194 163 K C -0.073 176.149 176.600 -0.630 0.000 1.033 163 K CA 0.439 56.512 56.287 -0.357 0.000 1.021 163 K CB 0.313 32.550 32.500 -0.438 0.000 0.808 163 K HN 0.175 nan 8.250 nan 0.000 0.505 164 H N -0.196 118.737 119.070 -0.228 0.000 2.511 164 H HA 0.134 4.690 4.556 0.000 0.000 0.228 164 H C -2.151 173.154 175.328 -0.039 0.000 1.424 164 H CA -1.782 54.170 56.048 -0.160 0.000 1.321 164 H CB 0.631 30.215 29.762 -0.297 0.000 1.720 164 H HN -0.033 nan 8.280 nan 0.000 0.512 165 P HA -0.192 nan 4.420 nan 0.000 0.215 165 P C 1.325 178.653 177.300 0.046 0.000 1.157 165 P CA 1.138 64.266 63.100 0.045 0.000 0.863 165 P CB 0.710 32.419 31.700 0.015 0.000 0.787 166 N N -0.460 118.265 118.700 0.043 0.000 2.244 166 N HA -0.098 4.642 4.740 0.000 0.000 0.183 166 N C 1.754 177.285 175.510 0.033 0.000 1.016 166 N CA 0.559 53.626 53.050 0.028 0.000 0.866 166 N CB -0.582 37.917 38.487 0.020 0.000 0.980 166 N HN 0.005 nan 8.380 nan 0.000 0.430 167 L N 1.121 122.390 121.223 0.077 0.000 2.027 167 L HA -0.077 4.263 4.340 0.000 0.000 0.206 167 L C 2.361 179.215 176.870 -0.026 0.000 1.074 167 L CA 1.518 56.394 54.840 0.060 0.000 0.745 167 L CB -1.135 41.017 42.059 0.155 0.000 0.898 167 L HN 0.143 nan 8.230 nan 0.000 0.433 168 C N -0.268 119.051 119.300 0.033 0.000 2.432 168 C HA -0.104 4.356 4.460 0.000 0.000 0.277 168 C C 2.998 177.939 174.990 -0.081 0.000 1.249 168 C CA 0.675 59.671 59.018 -0.037 0.000 1.725 168 C CB -1.641 26.133 27.740 0.056 0.000 2.028 168 C HN 0.717 nan 8.230 nan 0.000 0.477 169 A N -0.180 122.618 122.820 -0.037 0.000 1.883 169 A HA -0.174 4.146 4.320 0.000 0.000 0.217 169 A C 2.397 179.941 177.584 -0.068 0.000 1.186 169 A CA 2.247 54.258 52.037 -0.042 0.000 0.624 169 A CB -0.995 17.995 19.000 -0.017 0.000 0.822 169 A HN 0.420 nan 8.150 nan 0.000 0.444 170 V N -0.394 119.472 119.914 -0.080 0.000 2.379 170 V HA -0.142 3.978 4.120 0.000 0.000 0.245 170 V C 2.384 178.332 176.094 -0.244 0.000 1.044 170 V CA 2.200 64.441 62.300 -0.098 0.000 1.036 170 V CB -0.274 31.534 31.823 -0.026 0.000 0.664 170 V HN 0.318 nan 8.190 nan 0.000 0.453 171 V N 0.695 120.393 119.914 -0.360 0.000 2.427 171 V HA -0.213 3.907 4.120 0.000 0.000 0.248 171 V C 1.910 177.846 176.094 -0.263 0.000 1.051 171 V CA 2.408 64.433 62.300 -0.458 0.000 1.048 171 V CB -1.158 30.344 31.823 -0.535 0.000 0.666 171 V HN 0.651 nan 8.190 nan 0.000 0.456 172 N N 0.075 118.656 118.700 -0.198 0.000 2.501 172 N HA -0.040 4.700 4.740 0.000 0.000 0.195 172 N C -0.054 175.406 175.510 -0.084 0.000 1.213 172 N CA 0.185 53.157 53.050 -0.129 0.000 0.864 172 N CB -0.039 38.385 38.487 -0.105 0.000 0.999 172 N HN 0.444 nan 8.380 nan 0.000 0.454 173 D N -0.016 120.336 120.400 -0.079 0.000 3.039 173 D HA -0.208 4.432 4.640 0.000 0.000 0.222 173 D C -0.062 176.225 176.300 -0.022 0.000 1.179 173 D CA 0.905 54.884 54.000 -0.035 0.000 0.880 173 D CB -1.000 39.781 40.800 -0.032 0.000 1.115 173 D HN 0.621 nan 8.370 nan 0.000 0.416 174 E N -0.186 119.997 120.200 -0.029 0.000 2.479 174 E HA 0.163 4.513 4.350 0.000 0.000 0.193 174 E C 0.443 177.037 176.600 -0.010 0.000 1.049 174 E CA 0.096 56.485 56.400 -0.019 0.000 0.870 174 E CB 0.739 30.426 29.700 -0.022 0.000 0.944 174 E HN 0.055 nan 8.360 nan 0.000 0.492 175 S N 0.191 115.888 115.700 -0.005 0.000 2.579 175 S HA 0.212 4.682 4.470 0.000 0.000 0.272 175 S C -1.928 172.687 174.600 0.026 0.000 1.141 175 S CA -0.918 57.284 58.200 0.004 0.000 0.843 175 S CB 1.666 64.864 63.200 -0.002 0.000 1.122 175 S HN 0.049 nan 8.310 nan 0.000 0.468 176 D N 1.787 122.204 120.400 0.027 0.000 2.198 176 D HA 0.462 5.102 4.640 0.000 0.000 0.245 176 D C -1.341 174.994 176.300 0.057 0.000 1.079 176 D CA -2.143 51.884 54.000 0.045 0.000 0.854 176 D CB 1.627 42.440 40.800 0.021 0.000 1.148 176 D HN 0.226 nan 8.370 nan 0.000 0.456 177 P HA -0.045 nan 4.420 nan 0.000 0.225 177 P C 1.500 178.812 177.300 0.019 0.000 1.156 177 P CA 0.529 63.709 63.100 0.134 0.000 0.787 177 P CB 0.495 32.348 31.700 0.255 0.000 0.802 178 L N -0.501 120.701 121.223 -0.034 0.000 2.313 178 L HA 0.015 4.355 4.340 0.000 0.000 0.214 178 L C 1.574 178.382 176.870 -0.103 0.000 1.119 178 L CA 0.903 55.649 54.840 -0.155 0.000 0.809 178 L CB -0.525 41.459 42.059 -0.127 0.000 0.933 178 L HN -0.137 nan 8.230 nan 0.000 0.449 179 K N 1.369 121.739 120.400 -0.050 0.000 3.006 179 K HA 0.221 4.541 4.320 0.000 0.000 0.262 179 K C -0.249 176.326 176.600 -0.043 0.000 1.289 179 K CA 0.048 56.310 56.287 -0.042 0.000 1.245 179 K CB 0.121 32.605 32.500 -0.028 0.000 1.614 179 K HN 0.236 nan 8.250 nan 0.000 0.322 180 R N -1.003 119.472 120.500 -0.041 0.000 2.869 180 R HA 0.347 4.687 4.340 0.000 0.000 0.263 180 R C 0.260 176.556 176.300 -0.006 0.000 1.066 180 R CA -1.007 55.052 56.100 -0.068 0.000 0.960 180 R CB 1.073 31.325 30.300 -0.080 0.000 1.221 180 R HN 0.308 nan 8.270 nan 0.000 0.474 181 G N 0.080 108.820 108.800 -0.101 0.000 2.712 181 G HA2 -0.025 3.935 3.960 0.000 0.000 0.258 181 G HA3 -0.025 3.935 3.960 0.000 0.000 0.258 181 G C 0.088 175.243 174.900 0.425 0.000 1.241 181 G CA -0.069 45.120 45.100 0.147 0.000 0.923 181 G HN 0.471 nan 8.290 nan 0.000 0.548 182 F N 0.721 120.870 119.950 0.332 0.000 2.094 182 F HA 0.438 4.965 4.527 -0.000 0.000 0.291 182 F C 1.141 177.079 175.800 0.229 0.000 1.109 182 F CA 1.128 59.238 58.000 0.184 0.000 1.221 182 F CB -0.172 38.816 39.000 -0.021 0.000 1.014 182 F HN 0.641 nan 8.300 nan 0.000 0.473 183 A N -0.408 122.333 122.820 -0.132 0.000 2.577 183 A HA 0.562 4.882 4.320 0.000 0.000 0.297 183 A C -0.704 176.643 177.584 -0.395 0.000 1.060 183 A CA -0.151 51.663 52.037 -0.371 0.000 0.697 183 A CB 0.395 18.857 19.000 -0.897 0.000 1.281 183 A HN 0.373 nan 8.150 nan 0.000 0.402 184 S N 0.323 115.777 115.700 -0.410 0.000 2.651 184 S HA 0.882 5.352 4.470 0.000 0.000 0.291 184 S C -0.745 173.868 174.600 0.022 0.000 1.141 184 S CA -0.547 57.384 58.200 -0.447 0.000 1.027 184 S CB 1.510 64.286 63.200 -0.705 0.000 1.043 184 S HN 1.733 nan 8.310 nan 0.000 0.530 185 F N 0.932 120.871 119.950 -0.018 0.000 2.787 185 F HA 0.534 5.061 4.527 0.000 0.000 0.340 185 F C -1.879 173.943 175.800 0.037 0.000 1.232 185 F CA -0.927 57.077 58.000 0.007 0.000 1.051 185 F CB 1.176 40.198 39.000 0.037 0.000 1.330 185 F HN 0.462 nan 8.300 nan 0.000 0.522 186 V N 5.914 125.567 119.914 -0.435 0.000 2.304 186 V HA 0.894 5.014 4.120 0.000 0.000 0.278 186 V C -0.306 175.440 176.094 -0.580 0.000 1.018 186 V CA -0.158 61.897 62.300 -0.408 0.000 0.814 186 V CB 0.670 32.452 31.823 -0.069 0.000 1.021 186 V HN 1.032 nan 8.190 nan 0.000 0.440 187 A N 3.154 125.526 122.820 -0.746 0.000 2.549 187 A HA 0.801 5.121 4.320 0.000 0.000 0.297 187 A C 0.133 177.522 177.584 -0.325 0.000 1.061 187 A CA -0.328 51.404 52.037 -0.509 0.000 0.690 187 A CB 2.176 20.813 19.000 -0.604 0.000 1.287 187 A HN 0.510 nan 8.150 nan 0.000 0.402 188 S N 0.251 115.840 115.700 -0.185 0.000 2.687 188 S HA 0.115 4.585 4.470 0.000 0.000 0.247 188 S C 0.311 174.866 174.600 -0.074 0.000 1.050 188 S CA -0.217 57.907 58.200 -0.128 0.000 1.063 188 S CB 0.058 63.192 63.200 -0.110 0.000 1.039 188 S HN 0.751 nan 8.310 nan 0.000 0.580 189 N N 3.386 122.054 118.700 -0.053 0.000 2.414 189 N HA 0.242 4.982 4.740 0.000 0.000 0.256 189 N C -1.769 173.743 175.510 0.003 0.000 1.029 189 N CA -1.842 51.202 53.050 -0.011 0.000 0.948 189 N CB 1.488 39.983 38.487 0.014 0.000 1.102 189 N HN 0.025 nan 8.380 nan 0.000 0.496 190 P HA 0.076 nan 4.420 nan 0.000 0.239 190 P C -0.489 176.830 177.300 0.032 0.000 1.188 190 P CA 0.281 63.389 63.100 0.014 0.000 0.794 190 P CB 0.353 32.053 31.700 0.000 0.000 0.937 191 N N 1.596 120.318 118.700 0.036 0.000 3.210 191 N HA 0.267 5.007 4.740 0.000 0.000 0.314 191 N C -0.034 175.517 175.510 0.069 0.000 1.291 191 N CA 0.227 53.304 53.050 0.046 0.000 1.202 191 N CB -0.644 37.867 38.487 0.040 0.000 1.475 191 N HN 0.145 nan 8.380 nan 0.000 0.554 192 A N 0.393 123.258 122.820 0.075 0.000 3.158 192 A HA 0.416 4.736 4.320 0.000 0.000 0.302 192 A C -1.930 175.698 177.584 0.073 0.000 1.162 192 A CA -0.923 51.175 52.037 0.101 0.000 0.824 192 A CB 1.055 20.136 19.000 0.135 0.000 1.322 192 A HN 0.026 nan 8.150 nan 0.000 0.510 193 P HA -0.205 nan 4.420 nan 0.000 0.215 193 P C 1.583 178.900 177.300 0.028 0.000 1.157 193 P CA 1.176 64.300 63.100 0.040 0.000 0.874 193 P CB 0.119 31.846 31.700 0.045 0.000 0.790 194 I N -1.134 119.441 120.570 0.008 0.000 2.208 194 I HA -0.268 3.902 4.170 0.000 0.000 0.245 194 I C 2.730 178.830 176.117 -0.027 0.000 1.097 194 I CA 1.477 62.755 61.300 -0.036 0.000 1.363 194 I CB -0.453 37.377 38.000 -0.284 0.000 1.051 194 I HN -0.106 nan 8.210 nan 0.000 0.413 195 R N 1.450 121.927 120.500 -0.037 0.000 2.073 195 R HA -0.171 4.169 4.340 0.000 0.000 0.234 195 R C 1.988 178.158 176.300 -0.217 0.000 1.134 195 R CA 2.090 58.111 56.100 -0.132 0.000 0.952 195 R CB -0.279 30.083 30.300 0.103 0.000 0.850 195 R HN 0.437 nan 8.270 nan 0.000 0.433 196 N N -0.308 118.348 118.700 -0.074 0.000 2.120 196 N HA -0.158 4.582 4.740 0.000 0.000 0.188 196 N C 1.712 177.189 175.510 -0.055 0.000 1.024 196 N CA 1.042 54.047 53.050 -0.074 0.000 0.852 196 N CB -0.128 38.353 38.487 -0.010 0.000 1.003 196 N HN 0.306 nan 8.380 nan 0.000 0.424 197 A N 0.376 123.188 122.820 -0.015 0.000 2.014 197 A HA -0.082 4.238 4.320 0.000 0.000 0.218 197 A C 1.843 179.423 177.584 -0.008 0.000 1.163 197 A CA 0.713 52.761 52.037 0.018 0.000 0.652 197 A CB -0.602 18.444 19.000 0.076 0.000 0.808 197 A HN 0.364 nan 8.150 nan 0.000 0.449 198 F N -1.140 118.661 119.950 -0.248 0.000 2.206 198 F HA -0.062 4.465 4.527 0.000 0.000 0.298 198 F C 2.006 177.500 175.800 -0.509 0.000 1.090 198 F CA 1.444 59.152 58.000 -0.487 0.000 1.323 198 F CB -0.332 38.065 39.000 -1.004 0.000 1.028 198 F HN 0.397 nan 8.300 nan 0.000 0.492 199 Y N 1.330 121.302 120.300 -0.546 0.000 2.049 199 Y HA -0.291 4.259 4.550 0.000 0.000 0.277 199 Y C 2.296 177.928 175.900 -0.446 0.000 1.143 199 Y CA 2.212 59.927 58.100 -0.641 0.000 1.115 199 Y CB -0.857 37.045 38.460 -0.929 0.000 0.975 199 Y HN 0.014 nan 8.280 nan 0.000 0.487 200 D N 0.588 120.841 120.400 -0.246 0.000 2.126 200 D HA -0.304 4.336 4.640 0.000 0.000 0.190 200 D C 2.296 178.383 176.300 -0.355 0.000 1.001 200 D CA 1.835 55.685 54.000 -0.249 0.000 0.841 200 D CB -0.908 39.844 40.800 -0.079 0.000 0.949 200 D HN 0.537 nan 8.370 nan 0.000 0.446 201 A N 0.860 123.467 122.820 -0.355 0.000 1.849 201 A HA -0.197 4.123 4.320 0.000 0.000 0.217 201 A C 2.234 179.532 177.584 -0.477 0.000 1.202 201 A CA 1.676 53.486 52.037 -0.378 0.000 0.629 201 A CB -1.052 17.714 19.000 -0.390 0.000 0.834 201 A HN 0.257 nan 8.150 nan 0.000 0.447 202 L N 0.971 121.779 121.223 -0.690 0.000 2.012 202 L HA -0.230 4.110 4.340 0.000 0.000 0.210 202 L C 2.144 178.762 176.870 -0.419 0.000 1.073 202 L CA 2.615 57.103 54.840 -0.586 0.000 0.748 202 L CB -0.987 40.673 42.059 -0.665 0.000 0.891 202 L HN 0.643 nan 8.230 nan 0.000 0.431 203 N N -1.045 117.325 118.700 -0.551 0.000 2.149 203 N HA -0.214 4.526 4.740 0.000 0.000 0.188 203 N C 1.671 176.992 175.510 -0.316 0.000 1.019 203 N CA 1.362 54.115 53.050 -0.495 0.000 0.857 203 N CB -0.037 37.946 38.487 -0.839 0.000 0.997 203 N HN 0.592 nan 8.380 nan 0.000 0.426 204 S N -0.443 115.080 115.700 -0.295 0.000 2.603 204 S HA 0.049 4.519 4.470 0.000 0.000 0.229 204 S C 1.648 176.136 174.600 -0.186 0.000 0.972 204 S CA 0.196 58.274 58.200 -0.204 0.000 0.935 204 S CB -0.101 62.992 63.200 -0.177 0.000 0.769 204 S HN 0.368 nan 8.310 nan 0.000 0.536 205 I N -0.393 120.046 120.570 -0.218 0.000 3.883 205 I HA 0.328 4.498 4.170 0.000 0.000 0.305 205 I C 0.113 176.090 176.117 -0.233 0.000 1.247 205 I CA 0.357 61.535 61.300 -0.202 0.000 1.350 205 I CB 0.485 38.360 38.000 -0.209 0.000 1.194 205 I HN 0.200 nan 8.210 nan 0.000 0.441 206 E N 0.828 120.873 120.200 -0.258 0.000 2.343 206 E HA 0.318 4.668 4.350 0.000 0.000 0.288 206 E C -2.591 173.915 176.600 -0.156 0.000 0.907 206 E CA -1.848 54.356 56.400 -0.326 0.000 0.792 206 E CB 2.555 31.753 29.700 -0.836 0.000 1.275 206 E HN -0.211 nan 8.360 nan 0.000 0.402 207 P HA -0.013 nan 4.420 nan 0.000 0.265 207 P C -0.636 176.721 177.300 0.094 0.000 1.187 207 P CA 0.115 63.201 63.100 -0.024 0.000 0.766 207 P CB 0.568 32.275 31.700 0.011 0.000 0.820 208 V N 3.721 123.629 119.914 -0.010 0.000 2.448 208 V HA 0.258 4.378 4.120 0.000 0.000 0.295 208 V C 0.199 176.366 176.094 0.121 0.000 1.025 208 V CA -0.438 61.870 62.300 0.013 0.000 0.859 208 V CB 1.793 33.501 31.823 -0.192 0.000 0.988 208 V HN 0.431 nan 8.190 nan 0.000 0.431 209 T N 3.649 118.230 114.554 0.045 0.000 2.794 209 T HA 0.446 4.796 4.350 0.000 0.000 0.296 209 T C 0.555 175.365 174.700 0.184 0.000 0.949 209 T CA -0.079 62.065 62.100 0.073 0.000 1.101 209 T CB 1.028 69.832 68.868 -0.106 0.000 0.905 209 T HN 0.941 nan 8.240 nan 0.000 0.516 210 G N 1.113 110.014 108.800 0.168 0.000 2.377 210 G HA2 0.503 4.463 3.960 0.000 0.000 0.316 210 G HA3 0.503 4.463 3.960 0.000 0.000 0.316 210 G C 0.751 175.552 174.900 -0.164 0.000 1.115 210 G CA -0.843 44.295 45.100 0.065 0.000 0.952 210 G HN 0.862 nan 8.290 nan 0.000 0.441 211 G N 1.219 109.852 108.800 -0.278 0.000 3.126 211 G HA2 0.461 4.421 3.960 0.000 0.000 0.224 211 G HA3 0.461 4.421 3.960 0.000 0.000 0.224 211 G C 0.689 175.323 174.900 -0.443 0.000 1.142 211 G CA 0.446 45.159 45.100 -0.644 0.000 0.759 211 G HN 0.903 nan 8.290 nan 0.000 0.550 212 G N -0.748 107.843 108.800 -0.349 0.000 2.820 212 G HA2 0.402 4.362 3.960 0.000 0.000 0.291 212 G HA3 0.402 4.362 3.960 0.000 0.000 0.291 212 G C 0.877 175.635 174.900 -0.237 0.000 1.323 212 G CA 0.208 45.135 45.100 -0.289 0.000 1.055 212 G HN -0.019 nan 8.290 nan 0.000 0.520 213 S N -1.519 114.072 115.700 -0.180 0.000 2.402 213 S HA -0.095 4.375 4.470 0.000 0.000 0.233 213 S C 1.171 175.693 174.600 -0.130 0.000 1.030 213 S CA 0.647 58.768 58.200 -0.132 0.000 1.003 213 S CB -0.160 62.981 63.200 -0.098 0.000 0.813 213 S HN 0.320 nan 8.310 nan 0.000 0.477 214 V N 2.707 122.522 119.914 -0.165 0.000 2.465 214 V HA 0.347 4.467 4.120 0.000 0.000 0.279 214 V C 0.516 176.529 176.094 -0.135 0.000 1.045 214 V CA -0.720 61.506 62.300 -0.123 0.000 0.938 214 V CB 1.023 32.800 31.823 -0.078 0.000 0.986 214 V HN 0.300 nan 8.190 nan 0.000 0.467 215 R N 2.091 122.505 120.500 -0.143 0.000 3.516 215 R HA -0.178 4.162 4.340 0.000 0.000 0.271 215 R C 0.396 176.614 176.300 -0.137 0.000 1.098 215 R CA 0.362 56.323 56.100 -0.231 0.000 0.732 215 R CB -1.629 28.173 30.300 -0.829 0.000 1.152 215 R HN 0.926 nan 8.270 nan 0.000 0.455 216 N N 0.493 119.124 118.700 -0.115 0.000 2.458 216 N HA 0.010 4.750 4.740 0.000 0.000 0.258 216 N C 0.246 175.714 175.510 -0.071 0.000 1.219 216 N CA 0.984 53.960 53.050 -0.123 0.000 0.902 216 N CB 0.765 39.164 38.487 -0.147 0.000 1.076 216 N HN 0.133 nan 8.380 nan 0.000 0.455 217 T N 3.238 117.744 114.554 -0.080 0.000 3.016 217 T HA 0.227 4.577 4.350 0.000 0.000 0.271 217 T C 1.595 176.246 174.700 -0.082 0.000 0.968 217 T CA -0.200 61.882 62.100 -0.029 0.000 0.891 217 T CB 0.282 69.186 68.868 0.061 0.000 1.149 217 T HN 0.402 nan 8.240 nan 0.000 0.524 218 L N 0.293 121.376 121.223 -0.232 0.000 2.249 218 L HA 0.317 4.657 4.340 0.000 0.000 0.207 218 L C 2.063 178.760 176.870 -0.289 0.000 1.090 218 L CA 0.877 55.490 54.840 -0.379 0.000 0.802 218 L CB -0.136 41.327 42.059 -0.993 0.000 0.947 218 L HN 0.477 nan 8.230 nan 0.000 0.453 219 G N -0.614 108.045 108.800 -0.235 0.000 2.179 219 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 219 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 219 G C -0.010 174.909 174.900 0.031 0.000 0.990 219 G CA 0.083 45.154 45.100 -0.048 0.000 0.646 219 G HN 0.415 nan 8.290 nan 0.000 0.517 220 Y N -1.676 118.583 120.300 -0.068 0.000 2.713 220 Y HA 0.726 5.276 4.550 0.000 0.000 0.335 220 Y C -1.032 174.788 175.900 -0.133 0.000 1.222 220 Y CA -1.893 56.155 58.100 -0.086 0.000 1.061 220 Y CB 0.293 38.707 38.460 -0.077 0.000 1.314 220 Y HN -0.055 nan 8.280 nan 0.000 0.453 221 N N 1.397 120.123 118.700 0.044 0.000 2.437 221 N HA 0.356 5.096 4.740 0.000 0.000 0.259 221 N C -0.648 174.867 175.510 0.007 0.000 0.983 221 N CA -0.467 52.530 53.050 -0.089 0.000 0.937 221 N CB 2.150 40.586 38.487 -0.086 0.000 1.122 221 N HN 0.610 nan 8.380 nan 0.000 0.499 222 V N 3.081 122.896 119.914 -0.165 0.000 2.975 222 V HA -0.163 3.957 4.120 0.000 0.000 0.300 222 V C 1.878 177.939 176.094 -0.055 0.000 1.186 222 V CA 0.499 62.731 62.300 -0.114 0.000 1.311 222 V CB 0.176 31.721 31.823 -0.463 0.000 0.917 222 V HN 0.684 nan 8.190 nan 0.000 0.512 223 K N 2.654 123.044 120.400 -0.018 0.000 2.214 223 K HA 0.076 4.396 4.320 0.000 0.000 0.201 223 K C 0.580 177.164 176.600 -0.026 0.000 1.049 223 K CA 0.483 56.751 56.287 -0.032 0.000 0.978 223 K CB -0.067 32.405 32.500 -0.047 0.000 0.842 223 K HN 0.509 nan 8.250 nan 0.000 0.474 224 N N 2.002 120.700 118.700 -0.003 0.000 2.558 224 N HA 0.116 4.856 4.740 0.000 0.000 0.242 224 N C 0.343 175.925 175.510 0.120 0.000 0.979 224 N CA -0.090 52.968 53.050 0.014 0.000 0.931 224 N CB 1.653 40.097 38.487 -0.072 0.000 1.122 224 N HN 0.172 nan 8.380 nan 0.000 0.508 225 K N 3.066 123.538 120.400 0.119 0.000 2.057 225 K HA -0.132 4.188 4.320 0.000 0.000 0.207 225 K C 0.863 177.613 176.600 0.251 0.000 1.049 225 K CA 1.248 57.656 56.287 0.202 0.000 0.931 225 K CB 0.208 32.776 32.500 0.114 0.000 0.714 225 K HN 0.375 nan 8.250 nan 0.000 0.440 226 N N 1.351 120.186 118.700 0.225 0.000 2.018 226 N HA -0.229 4.511 4.740 0.000 0.000 0.196 226 N C 1.723 177.423 175.510 0.316 0.000 1.043 226 N CA 1.797 55.032 53.050 0.309 0.000 0.856 226 N CB -0.549 38.197 38.487 0.432 0.000 1.042 226 N HN 0.321 nan 8.380 nan 0.000 0.423 227 E N 0.270 120.653 120.200 0.304 0.000 2.058 227 E HA -0.152 4.198 4.350 0.000 0.000 0.194 227 E C 1.867 178.609 176.600 0.236 0.000 0.997 227 E CA 0.864 57.398 56.400 0.223 0.000 0.801 227 E CB -0.558 29.184 29.700 0.071 0.000 0.746 227 E HN 0.330 nan 8.360 nan 0.000 0.450 228 F N 0.838 120.869 119.950 0.135 0.000 2.095 228 F HA -0.137 4.390 4.527 0.000 0.000 0.298 228 F C 1.798 177.760 175.800 0.270 0.000 1.104 228 F CA 1.593 59.707 58.000 0.189 0.000 1.232 228 F CB -0.390 38.697 39.000 0.146 0.000 0.987 228 F HN 0.077 nan 8.300 nan 0.000 0.475 229 L N 0.075 121.302 121.223 0.006 0.000 2.141 229 L HA -0.192 4.148 4.340 0.000 0.000 0.209 229 L C 2.631 179.525 176.870 0.039 0.000 1.094 229 L CA 1.338 56.139 54.840 -0.064 0.000 0.763 229 L CB -1.046 41.038 42.059 0.042 0.000 0.908 229 L HN 0.323 nan 8.230 nan 0.000 0.437 230 S N -0.738 115.013 115.700 0.086 0.000 2.469 230 S HA -0.224 4.246 4.470 0.000 0.000 0.238 230 S C 1.606 176.214 174.600 0.014 0.000 0.998 230 S CA 0.797 59.049 58.200 0.086 0.000 0.957 230 S CB -0.340 62.924 63.200 0.107 0.000 0.764 230 S HN 0.530 nan 8.310 nan 0.000 0.514 231 Q N 0.013 119.768 119.800 -0.076 0.000 2.365 231 Q HA 0.287 4.627 4.340 0.000 0.000 0.203 231 Q C -0.951 174.655 176.000 -0.657 0.000 0.929 231 Q CA 0.208 55.812 55.803 -0.333 0.000 0.948 231 Q CB 0.043 28.517 28.738 -0.439 0.000 1.043 231 Q HN 0.708 nan 8.270 nan 0.000 0.505 232 Y N -1.526 118.720 120.300 -0.090 0.000 2.553 232 Y HA 0.270 4.820 4.550 0.000 0.000 0.347 232 Y C 0.646 176.527 175.900 -0.030 0.000 1.019 232 Y CA -1.222 56.842 58.100 -0.060 0.000 1.032 232 Y CB 1.320 39.703 38.460 -0.128 0.000 1.284 232 Y HN -0.300 nan 8.280 nan 0.000 0.466 233 K N 0.939 121.431 120.400 0.153 0.000 2.288 233 K HA 0.093 4.413 4.320 0.000 0.000 0.201 233 K C -0.823 175.650 176.600 -0.211 0.000 1.048 233 K CA 1.160 57.451 56.287 0.006 0.000 0.956 233 K CB 0.145 32.609 32.500 -0.059 0.000 0.746 233 K HN 0.377 nan 8.250 nan 0.000 0.461 234 F N -0.781 119.163 119.950 -0.010 0.000 2.662 234 F HA 0.268 4.796 4.527 0.000 0.000 0.312 234 F C -0.689 175.032 175.800 -0.131 0.000 1.113 234 F CA -1.448 56.495 58.000 -0.096 0.000 0.951 234 F CB 1.514 40.351 39.000 -0.271 0.000 1.344 234 F HN -0.243 nan 8.300 nan 0.000 0.462 235 N N 1.174 119.956 118.700 0.138 0.000 2.352 235 N HA 0.430 5.170 4.740 0.000 0.000 0.291 235 N C -2.016 173.548 175.510 0.089 0.000 1.040 235 N CA -0.526 52.555 53.050 0.052 0.000 0.864 235 N CB 1.479 39.982 38.487 0.026 0.000 1.440 235 N HN 0.559 nan 8.380 nan 0.000 0.483 236 L N 4.332 125.609 121.223 0.091 0.000 2.407 236 L HA 0.321 4.662 4.340 0.000 0.000 0.282 236 L C -0.493 176.504 176.870 0.211 0.000 1.110 236 L CA -0.193 54.714 54.840 0.112 0.000 0.863 236 L CB -0.433 41.683 42.059 0.096 0.000 1.207 236 L HN 0.802 nan 8.230 nan 0.000 0.454 237 C N 6.720 126.172 119.300 0.252 0.000 2.717 237 C HA 0.441 4.901 4.460 0.000 0.000 0.306 237 C C -0.418 174.732 174.990 0.266 0.000 1.225 237 C CA -0.766 58.389 59.018 0.229 0.000 1.658 237 C CB -1.704 26.122 27.740 0.143 0.000 1.714 237 C HN 0.562 nan 8.230 nan 0.000 0.463 238 F N 3.088 123.008 119.950 -0.051 0.000 2.420 238 F HA 0.475 5.002 4.527 0.000 0.000 0.342 238 F C 0.953 176.765 175.800 0.019 0.000 1.113 238 F CA -0.587 57.379 58.000 -0.057 0.000 1.059 238 F CB 0.917 39.896 39.000 -0.034 0.000 1.128 238 F HN 0.388 nan 8.300 nan 0.000 0.475 239 E N 1.351 121.611 120.200 0.099 0.000 2.410 239 E HA -0.026 4.324 4.350 0.000 0.000 0.255 239 E C 0.823 177.620 176.600 0.328 0.000 1.194 239 E CA 0.072 56.542 56.400 0.117 0.000 0.955 239 E CB 0.397 30.085 29.700 -0.020 0.000 0.988 239 E HN 0.587 nan 8.360 nan 0.000 0.461 240 N N -1.054 117.833 118.700 0.313 0.000 2.494 240 N HA -0.086 4.654 4.740 0.000 0.000 0.182 240 N C 0.012 175.724 175.510 0.337 0.000 1.076 240 N CA 0.506 53.729 53.050 0.288 0.000 0.908 240 N CB 0.162 38.774 38.487 0.208 0.000 0.967 240 N HN 0.412 nan 8.380 nan 0.000 0.449 241 T N -5.114 109.696 114.554 0.426 0.000 2.786 241 T HA 0.212 4.562 4.350 0.000 0.000 0.316 241 T C -1.576 173.284 174.700 0.266 0.000 1.503 241 T CA -1.118 61.209 62.100 0.377 0.000 1.019 241 T CB 1.759 70.724 68.868 0.161 0.000 1.415 241 T HN 0.108 nan 8.240 nan 0.000 0.496 242 Q N 0.023 119.890 119.800 0.113 0.000 2.243 242 Q HA 0.613 4.953 4.340 0.000 0.000 0.252 242 Q C -0.437 175.512 176.000 -0.084 0.000 0.909 242 Q CA -0.582 55.084 55.803 -0.228 0.000 0.922 242 Q CB 0.856 29.422 28.738 -0.285 0.000 1.215 242 Q HN 1.160 nan 8.270 nan 0.000 0.427 243 G N 2.670 111.410 108.800 -0.099 0.000 2.766 243 G HA2 0.291 4.251 3.960 0.000 0.000 0.297 243 G HA3 0.291 4.251 3.960 0.000 0.000 0.297 243 G C -1.943 172.949 174.900 -0.014 0.000 1.431 243 G CA -0.564 44.534 45.100 -0.003 0.000 1.042 243 G HN 0.538 nan 8.290 nan 0.000 0.542 244 Y N 1.193 121.499 120.300 0.009 0.000 2.537 244 Y HA 0.366 4.916 4.550 0.000 0.000 0.339 244 Y C 1.583 177.564 175.900 0.134 0.000 1.066 244 Y CA 1.613 59.730 58.100 0.029 0.000 1.357 244 Y CB 1.431 39.901 38.460 0.016 0.000 1.175 244 Y HN 1.269 nan 8.280 nan 0.000 0.525 245 G N 2.757 111.685 108.800 0.213 0.000 2.175 245 G HA2 -0.346 3.614 3.960 0.000 0.000 0.244 245 G HA3 -0.346 3.614 3.960 0.000 0.000 0.244 245 G C -0.112 175.042 174.900 0.422 0.000 0.982 245 G CA -0.240 45.061 45.100 0.334 0.000 0.641 245 G HN 0.600 nan 8.290 nan 0.000 0.527 246 Y N 1.936 122.281 120.300 0.075 0.000 2.530 246 Y HA 0.520 5.070 4.550 0.000 0.000 0.340 246 Y C -0.005 175.883 175.900 -0.020 0.000 1.247 246 Y CA -0.893 57.077 58.100 -0.217 0.000 1.727 246 Y CB 0.161 38.408 38.460 -0.354 0.000 1.613 246 Y HN 0.129 nan 8.280 nan 0.000 0.464 247 V N 6.311 126.281 119.914 0.093 0.000 2.376 247 V HA 0.319 4.439 4.120 0.000 0.000 0.287 247 V C 0.360 176.658 176.094 0.339 0.000 1.015 247 V CA -0.260 62.166 62.300 0.210 0.000 0.834 247 V CB 1.306 33.386 31.823 0.429 0.000 1.001 247 V HN 0.768 nan 8.190 nan 0.000 0.428 248 T N 0.896 115.492 114.554 0.070 0.000 2.946 248 T HA 0.264 4.614 4.350 0.000 0.000 0.295 248 T C 1.262 176.100 174.700 0.229 0.000 1.143 248 T CA 0.199 62.405 62.100 0.177 0.000 0.944 248 T CB 0.726 69.573 68.868 -0.035 0.000 1.800 248 T HN 0.623 nan 8.240 nan 0.000 0.590 249 E N 0.769 121.073 120.200 0.173 0.000 2.265 249 E HA -0.179 4.171 4.350 0.000 0.000 0.196 249 E C 1.622 178.267 176.600 0.075 0.000 0.996 249 E CA 1.073 57.555 56.400 0.137 0.000 0.832 249 E CB -0.427 29.325 29.700 0.087 0.000 0.756 249 E HN 0.734 nan 8.360 nan 0.000 0.491 250 K N 0.803 121.237 120.400 0.057 0.000 2.009 250 K HA -0.084 4.236 4.320 0.000 0.000 0.210 250 K C 2.395 178.983 176.600 -0.021 0.000 1.049 250 K CA 1.756 58.061 56.287 0.029 0.000 0.929 250 K CB -0.341 32.187 32.500 0.046 0.000 0.714 250 K HN 0.142 nan 8.250 nan 0.000 0.440 251 I N 1.080 121.613 120.570 -0.063 0.000 2.454 251 I HA -0.250 3.920 4.170 0.000 0.000 0.254 251 I C 1.639 177.573 176.117 -0.305 0.000 1.156 251 I CA 0.872 61.987 61.300 -0.308 0.000 1.433 251 I CB 0.098 37.727 38.000 -0.620 0.000 1.082 251 I HN 0.162 nan 8.210 nan 0.000 0.432 252 I N 0.583 121.110 120.570 -0.073 0.000 2.252 252 I HA -0.251 3.919 4.170 0.000 0.000 0.245 252 I C 2.095 178.260 176.117 0.080 0.000 1.102 252 I CA 1.362 62.730 61.300 0.113 0.000 1.385 252 I CB -1.529 36.568 38.000 0.161 0.000 1.064 252 I HN 0.250 nan 8.210 nan 0.000 0.414 253 D N 1.196 121.602 120.400 0.010 0.000 2.123 253 D HA -0.127 4.513 4.640 0.000 0.000 0.196 253 D C 2.275 178.605 176.300 0.051 0.000 0.992 253 D CA 1.572 55.587 54.000 0.024 0.000 0.833 253 D CB 0.026 40.835 40.800 0.015 0.000 0.954 253 D HN 0.297 nan 8.370 nan 0.000 0.455 254 A N 0.076 122.867 122.820 -0.048 0.000 1.855 254 A HA -0.189 4.131 4.320 0.000 0.000 0.215 254 A C 2.146 179.707 177.584 -0.039 0.000 1.191 254 A CA 1.113 53.096 52.037 -0.090 0.000 0.613 254 A CB -1.183 17.681 19.000 -0.225 0.000 0.829 254 A HN 0.289 nan 8.150 nan 0.000 0.442 255 Y N -1.965 118.357 120.300 0.037 0.000 2.128 255 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 255 Y C 2.250 178.240 175.900 0.149 0.000 1.154 255 Y CA 1.596 59.760 58.100 0.106 0.000 1.149 255 Y CB -0.456 38.106 38.460 0.171 0.000 0.976 255 Y HN 0.406 nan 8.280 nan 0.000 0.505 256 F N 0.025 119.964 119.950 -0.019 0.000 2.269 256 F HA -0.194 4.333 4.527 0.000 0.000 0.301 256 F C 2.023 177.807 175.800 -0.028 0.000 1.082 256 F CA 1.386 59.079 58.000 -0.511 0.000 1.360 256 F CB -0.138 38.406 39.000 -0.760 0.000 1.041 256 F HN -0.207 nan 8.300 nan 0.000 0.512 257 S N -1.397 114.411 115.700 0.180 0.000 2.634 257 S HA 0.010 4.480 4.470 0.000 0.000 0.221 257 S C -0.230 174.499 174.600 0.215 0.000 0.952 257 S CA 0.245 58.554 58.200 0.183 0.000 0.930 257 S CB -0.754 62.556 63.200 0.183 0.000 0.780 257 S HN 0.597 nan 8.310 nan 0.000 0.498 258 H N 1.218 120.347 119.070 0.099 0.000 2.748 258 H HA -0.156 4.400 4.556 0.000 0.000 0.322 258 H C -0.158 175.201 175.328 0.053 0.000 1.208 258 H CA 1.144 57.256 56.048 0.106 0.000 1.151 258 H CB -1.430 28.393 29.762 0.101 0.000 1.505 258 H HN 0.274 nan 8.280 nan 0.000 0.429 259 T N 0.503 115.045 114.554 -0.020 0.000 2.916 259 T HA 0.513 4.863 4.350 0.000 0.000 0.305 259 T C 0.174 174.786 174.700 -0.146 0.000 1.119 259 T CA -0.646 61.406 62.100 -0.080 0.000 1.008 259 T CB 1.091 69.961 68.868 0.004 0.000 1.129 259 T HN 0.324 nan 8.240 nan 0.000 0.480 260 I N 5.226 125.655 120.570 -0.235 0.000 2.533 260 I HA 0.238 4.408 4.170 0.000 0.000 0.284 260 I C -2.089 174.047 176.117 0.031 0.000 1.109 260 I CA -1.812 59.389 61.300 -0.166 0.000 1.412 260 I CB 1.073 38.876 38.000 -0.328 0.000 1.396 260 I HN 0.426 nan 8.210 nan 0.000 0.543 261 P HA 0.350 nan 4.420 nan 0.000 0.290 261 P C -0.665 176.782 177.300 0.244 0.000 1.276 261 P CA -0.266 62.855 63.100 0.036 0.000 0.808 261 P CB 0.840 32.414 31.700 -0.211 0.000 0.966 262 I N 3.818 124.538 120.570 0.250 0.000 2.330 262 I HA 0.290 4.460 4.170 0.000 0.000 0.286 262 I C -0.421 175.875 176.117 0.299 0.000 1.025 262 I CA -0.771 60.699 61.300 0.283 0.000 1.197 262 I CB 0.460 38.569 38.000 0.182 0.000 1.358 262 I HN 0.353 nan 8.210 nan 0.000 0.467 263 Y N 6.743 127.163 120.300 0.201 0.000 2.387 263 Y HA 0.529 5.079 4.550 0.000 0.000 0.336 263 Y C -1.180 174.641 175.900 -0.133 0.000 1.067 263 Y CA -0.586 57.555 58.100 0.069 0.000 1.114 263 Y CB 1.652 40.152 38.460 0.066 0.000 1.208 263 Y HN 0.603 nan 8.280 nan 0.000 0.458 264 W N 5.930 126.310 121.300 -1.534 0.000 3.425 264 W HA 0.541 5.201 4.660 -0.000 0.000 0.318 264 W C -0.498 175.294 176.519 -1.212 0.000 1.201 264 W CA 0.077 56.545 57.345 -1.462 0.000 1.212 264 W CB 1.642 29.655 29.460 -2.412 0.000 1.355 264 W HN 0.844 nan 8.180 nan 0.000 0.515 265 G N 1.441 109.685 108.800 -0.925 0.000 3.620 265 G HA2 0.013 3.973 3.960 0.000 0.000 0.112 265 G HA3 0.013 3.973 3.960 0.000 0.000 0.112 265 G C -0.387 174.208 174.900 -0.509 0.000 2.274 265 G CA -0.008 44.642 45.100 -0.751 0.000 1.052 265 G HN 0.817 nan 8.290 nan 0.000 0.298 266 S N 2.733 118.359 115.700 -0.123 0.000 2.439 266 S HA 0.580 5.050 4.470 0.000 0.000 0.282 266 S C -1.365 172.885 174.600 -0.582 0.000 1.170 266 S CA -0.889 57.148 58.200 -0.272 0.000 1.054 266 S CB 1.643 64.833 63.200 -0.018 0.000 0.956 266 S HN 0.097 nan 8.310 nan 0.000 0.490 267 P HA 0.004 nan 4.420 nan 0.000 0.230 267 P C 0.644 177.648 177.300 -0.494 0.000 1.158 267 P CA 0.501 62.868 63.100 -1.223 0.000 0.769 267 P CB 0.066 31.048 31.700 -1.196 0.000 0.807 268 S N -2.351 113.143 115.700 -0.344 0.000 2.575 268 S HA 0.088 4.558 4.470 0.000 0.000 0.237 268 S C 1.494 176.053 174.600 -0.068 0.000 0.975 268 S CA -0.300 57.842 58.200 -0.096 0.000 0.960 268 S CB -0.962 62.267 63.200 0.047 0.000 0.822 268 S HN -0.037 nan 8.310 nan 0.000 0.472 269 V N 2.109 121.990 119.914 -0.057 0.000 2.546 269 V HA -0.178 3.942 4.120 0.000 0.000 0.254 269 V C 2.509 178.630 176.094 0.046 0.000 1.076 269 V CA 2.082 64.357 62.300 -0.042 0.000 1.087 269 V CB -1.136 30.550 31.823 -0.228 0.000 0.674 269 V HN 0.682 nan 8.190 nan 0.000 0.470 270 A N -0.705 122.178 122.820 0.105 0.000 2.125 270 A HA -0.193 4.127 4.320 0.000 0.000 0.219 270 A C 2.175 179.735 177.584 -0.040 0.000 1.156 270 A CA 1.780 53.888 52.037 0.118 0.000 0.671 270 A CB -0.450 18.586 19.000 0.059 0.000 0.794 270 A HN 0.668 nan 8.150 nan 0.000 0.459 271 K N -0.382 119.915 120.400 -0.171 0.000 2.103 271 K HA -0.078 4.242 4.320 0.000 0.000 0.204 271 K C 1.118 177.492 176.600 -0.376 0.000 1.052 271 K CA 1.280 57.316 56.287 -0.419 0.000 0.945 271 K CB -0.094 31.863 32.500 -0.905 0.000 0.722 271 K HN 0.425 nan 8.250 nan 0.000 0.443 272 D N -0.425 119.804 120.400 -0.285 0.000 2.162 272 D HA 0.009 4.649 4.640 0.000 0.000 0.203 272 D C 0.034 175.764 176.300 -0.950 0.000 0.967 272 D CA 1.020 54.763 54.000 -0.429 0.000 0.840 272 D CB 0.310 40.912 40.800 -0.329 0.000 0.972 272 D HN -0.030 nan 8.370 nan 0.000 0.482 273 F N 0.152 120.000 119.950 -0.171 0.000 2.576 273 F HA 0.203 4.730 4.527 0.000 0.000 0.313 273 F C 0.486 176.328 175.800 0.069 0.000 1.078 273 F CA -1.172 56.744 58.000 -0.140 0.000 0.921 273 F CB 1.049 39.898 39.000 -0.251 0.000 1.232 273 F HN -0.340 nan 8.300 nan 0.000 0.459 274 N N 4.421 123.250 118.700 0.214 0.000 2.417 274 N HA 0.021 4.761 4.740 0.000 0.000 0.272 274 N C -1.680 174.025 175.510 0.324 0.000 1.304 274 N CA -1.021 52.131 53.050 0.171 0.000 0.906 274 N CB 0.906 39.446 38.487 0.089 0.000 1.135 274 N HN 0.221 nan 8.380 nan 0.000 0.483 275 P HA -0.139 nan 4.420 nan 0.000 0.225 275 P C 0.174 177.343 177.300 -0.219 0.000 1.148 275 P CA 1.267 64.252 63.100 -0.191 0.000 0.779 275 P CB 0.192 31.793 31.700 -0.166 0.000 0.780 276 K N 0.038 120.424 120.400 -0.023 0.000 2.459 276 K HA 0.039 4.359 4.320 0.000 0.000 0.193 276 K C 1.865 178.508 176.600 0.073 0.000 1.030 276 K CA 1.038 57.334 56.287 0.015 0.000 1.026 276 K CB -0.128 32.394 32.500 0.037 0.000 0.809 276 K HN 0.207 nan 8.250 nan 0.000 0.504 277 S N 0.146 115.950 115.700 0.173 0.000 2.556 277 S HA 0.103 4.573 4.470 0.000 0.000 0.216 277 S C 0.241 175.103 174.600 0.437 0.000 0.970 277 S CA -0.688 57.688 58.200 0.292 0.000 0.912 277 S CB -0.431 62.976 63.200 0.345 0.000 0.790 277 S HN 0.292 nan 8.310 nan 0.000 0.504 278 F N -1.803 118.234 119.950 0.146 0.000 2.741 278 F HA 0.763 5.290 4.527 0.000 0.000 0.313 278 F C -1.592 174.341 175.800 0.221 0.000 1.153 278 F CA -1.641 56.440 58.000 0.134 0.000 0.931 278 F CB 1.101 40.136 39.000 0.059 0.000 1.335 278 F HN -0.244 nan 8.300 nan 0.000 0.460 279 V N 2.558 122.678 119.914 0.343 0.000 2.406 279 V HA 0.293 4.413 4.120 0.000 0.000 0.272 279 V C -0.611 175.690 176.094 0.346 0.000 1.043 279 V CA -0.485 62.028 62.300 0.354 0.000 0.915 279 V CB 1.027 33.127 31.823 0.461 0.000 0.988 279 V HN 0.693 nan 8.190 nan 0.000 0.466 280 N N 4.618 123.403 118.700 0.141 0.000 2.589 280 N HA 0.190 4.930 4.740 0.000 0.000 0.232 280 N C 0.641 176.318 175.510 0.279 0.000 1.015 280 N CA -0.212 52.981 53.050 0.238 0.000 0.931 280 N CB 1.681 40.157 38.487 -0.018 0.000 1.150 280 N HN 0.339 nan 8.380 nan 0.000 0.512 281 V N 3.055 123.131 119.914 0.270 0.000 2.688 281 V HA -0.194 3.926 4.120 0.000 0.000 0.256 281 V C 1.807 178.047 176.094 0.242 0.000 1.084 281 V CA 1.328 63.807 62.300 0.298 0.000 1.103 281 V CB -0.829 30.963 31.823 -0.051 0.000 0.688 281 V HN 0.717 nan 8.190 nan 0.000 0.480 282 H N -0.086 119.113 119.070 0.215 0.000 2.521 282 H HA -0.075 4.481 4.556 0.000 0.000 0.286 282 H C 1.778 177.103 175.328 -0.005 0.000 1.034 282 H CA 1.254 57.368 56.048 0.110 0.000 1.278 282 H CB -0.031 29.722 29.762 -0.015 0.000 1.386 282 H HN 0.495 nan 8.280 nan 0.000 0.567 283 D N 0.063 120.403 120.400 -0.100 0.000 2.348 283 D HA -0.029 4.611 4.640 0.000 0.000 0.216 283 D C 0.112 176.071 176.300 -0.569 0.000 0.970 283 D CA 0.464 54.214 54.000 -0.417 0.000 0.889 283 D CB -0.136 40.202 40.800 -0.770 0.000 0.912 283 D HN 0.140 nan 8.370 nan 0.000 0.524 284 F N 0.206 120.207 119.950 0.085 0.000 2.483 284 F HA 0.259 4.786 4.527 0.000 0.000 0.329 284 F C 1.753 177.628 175.800 0.125 0.000 1.064 284 F CA -1.114 56.943 58.000 0.095 0.000 0.986 284 F CB 1.266 40.344 39.000 0.131 0.000 1.218 284 F HN -0.329 nan 8.300 nan 0.000 0.484 285 K N -0.002 120.570 120.400 0.287 0.000 2.365 285 K HA 0.081 4.401 4.320 0.000 0.000 0.197 285 K C -0.573 176.133 176.600 0.177 0.000 1.042 285 K CA 0.839 57.238 56.287 0.186 0.000 0.987 285 K CB -0.218 32.357 32.500 0.125 0.000 0.779 285 K HN 0.795 nan 8.250 nan 0.000 0.484 286 N N -1.616 117.230 118.700 0.244 0.000 2.927 286 N HA 0.137 4.877 4.740 0.000 0.000 0.248 286 N C -0.079 175.669 175.510 0.396 0.000 1.443 286 N CA -0.952 52.212 53.050 0.191 0.000 0.870 286 N CB -0.117 38.423 38.487 0.089 0.000 1.444 286 N HN -0.141 nan 8.380 nan 0.000 0.519 287 F N -0.803 119.233 119.950 0.143 0.000 2.171 287 F HA -0.148 4.379 4.527 0.000 0.000 0.300 287 F C 1.672 177.494 175.800 0.037 0.000 1.090 287 F CA 1.006 59.114 58.000 0.180 0.000 1.293 287 F CB 0.055 39.160 39.000 0.174 0.000 1.013 287 F HN 0.615 nan 8.300 nan 0.000 0.486 288 D N 0.706 121.214 120.400 0.179 0.000 2.106 288 D HA -0.209 4.431 4.640 0.000 0.000 0.191 288 D C 1.901 178.198 176.300 -0.005 0.000 0.997 288 D CA 1.585 55.611 54.000 0.042 0.000 0.834 288 D CB -0.121 40.696 40.800 0.029 0.000 0.956 288 D HN 0.259 nan 8.370 nan 0.000 0.448 289 E N -0.355 119.858 120.200 0.022 0.000 2.204 289 E HA -0.159 4.191 4.350 0.000 0.000 0.195 289 E C 2.028 178.357 176.600 -0.452 0.000 0.990 289 E CA 0.837 57.198 56.400 -0.065 0.000 0.821 289 E CB -0.121 29.653 29.700 0.122 0.000 0.750 289 E HN 0.379 nan 8.360 nan 0.000 0.477 290 A N 1.087 123.615 122.820 -0.487 0.000 1.897 290 A HA -0.092 4.228 4.320 0.000 0.000 0.215 290 A C 2.123 179.537 177.584 -0.283 0.000 1.181 290 A CA 0.701 52.247 52.037 -0.817 0.000 0.620 290 A CB -0.360 18.556 19.000 -0.140 0.000 0.821 290 A HN 0.108 nan 8.150 nan 0.000 0.443 291 I N -0.122 120.369 120.570 -0.130 0.000 2.394 291 I HA -0.207 3.963 4.170 0.000 0.000 0.251 291 I C 1.646 177.705 176.117 -0.097 0.000 1.136 291 I CA 1.194 62.416 61.300 -0.129 0.000 1.425 291 I CB -0.264 37.604 38.000 -0.219 0.000 1.079 291 I HN 0.208 nan 8.210 nan 0.000 0.425 292 D N -0.157 120.187 120.400 -0.093 0.000 2.178 292 D HA -0.229 4.411 4.640 0.000 0.000 0.201 292 D C 1.855 178.179 176.300 0.041 0.000 0.980 292 D CA 1.207 55.190 54.000 -0.028 0.000 0.842 292 D CB -0.124 40.662 40.800 -0.023 0.000 0.948 292 D HN 0.351 nan 8.370 nan 0.000 0.472 293 Y N 0.698 120.901 120.300 -0.162 0.000 2.337 293 Y HA 0.063 4.613 4.550 0.000 0.000 0.293 293 Y C 1.964 177.915 175.900 0.084 0.000 1.123 293 Y CA 0.780 58.852 58.100 -0.048 0.000 1.201 293 Y CB -0.162 38.223 38.460 -0.125 0.000 1.011 293 Y HN -0.084 nan 8.280 nan 0.000 0.545 294 I N -0.060 120.486 120.570 -0.039 0.000 2.315 294 I HA -0.288 3.882 4.170 0.000 0.000 0.248 294 I C 2.309 178.397 176.117 -0.048 0.000 1.117 294 I CA 1.341 62.560 61.300 -0.136 0.000 1.404 294 I CB -0.334 37.566 38.000 -0.167 0.000 1.071 294 I HN 0.126 nan 8.210 nan 0.000 0.419 295 K N 0.142 120.548 120.400 0.009 0.000 2.026 295 K HA -0.231 4.089 4.320 0.000 0.000 0.208 295 K C 2.222 178.916 176.600 0.156 0.000 1.048 295 K CA 1.704 58.029 56.287 0.064 0.000 0.929 295 K CB -0.385 32.128 32.500 0.022 0.000 0.713 295 K HN 0.263 nan 8.250 nan 0.000 0.439 296 Y N 2.003 122.294 120.300 -0.014 0.000 2.097 296 Y HA -0.261 4.289 4.550 0.000 0.000 0.282 296 Y C 1.919 177.838 175.900 0.033 0.000 1.152 296 Y CA 1.521 59.586 58.100 -0.060 0.000 1.136 296 Y CB -0.346 38.001 38.460 -0.187 0.000 0.975 296 Y HN -0.053 nan 8.280 nan 0.000 0.498 297 L N -0.502 120.756 121.223 0.059 0.000 2.079 297 L HA -0.307 4.034 4.340 0.000 0.000 0.210 297 L C 2.563 179.667 176.870 0.389 0.000 1.081 297 L CA 1.900 56.835 54.840 0.159 0.000 0.752 297 L CB -0.857 41.382 42.059 0.298 0.000 0.896 297 L HN 0.468 nan 8.230 nan 0.000 0.433 298 H N -0.435 118.828 119.070 0.321 0.000 2.524 298 H HA -0.090 4.466 4.556 0.000 0.000 0.282 298 H C 1.696 177.078 175.328 0.090 0.000 1.016 298 H CA 1.404 57.638 56.048 0.309 0.000 1.270 298 H CB 0.476 30.434 29.762 0.327 0.000 1.394 298 H HN 0.409 nan 8.280 nan 0.000 0.568 299 T N -3.126 111.500 114.554 0.120 0.000 3.040 299 T HA 0.101 4.451 4.350 0.000 0.000 0.266 299 T C 0.155 174.780 174.700 -0.125 0.000 1.005 299 T CA -0.440 61.646 62.100 -0.024 0.000 0.906 299 T CB -0.026 68.869 68.868 0.045 0.000 1.082 299 T HN 0.302 nan 8.240 nan 0.000 0.531 300 H N 2.076 121.007 119.070 -0.232 0.000 2.791 300 H HA 0.283 4.840 4.556 0.000 0.000 0.272 300 H C 0.937 176.192 175.328 -0.120 0.000 1.188 300 H CA -0.566 55.325 56.048 -0.261 0.000 1.436 300 H CB 1.637 31.052 29.762 -0.578 0.000 1.467 300 H HN 0.366 nan 8.280 nan 0.000 0.500 301 K N 1.542 121.927 120.400 -0.026 0.000 2.113 301 K HA -0.219 4.101 4.320 0.000 0.000 0.208 301 K C 0.870 177.527 176.600 0.096 0.000 1.047 301 K CA 1.520 57.822 56.287 0.024 0.000 0.928 301 K CB 0.201 32.687 32.500 -0.024 0.000 0.716 301 K HN 0.192 nan 8.250 nan 0.000 0.446 302 N N 1.518 120.261 118.700 0.072 0.000 2.039 302 N HA -0.116 4.624 4.740 0.000 0.000 0.193 302 N C 2.009 177.577 175.510 0.096 0.000 1.044 302 N CA 1.877 54.980 53.050 0.089 0.000 0.847 302 N CB -0.752 37.786 38.487 0.085 0.000 1.030 302 N HN 0.414 nan 8.380 nan 0.000 0.422 303 A N 0.133 123.013 122.820 0.100 0.000 1.948 303 A HA -0.217 4.103 4.320 0.000 0.000 0.220 303 A C 2.201 179.827 177.584 0.071 0.000 1.177 303 A CA 1.457 53.559 52.037 0.108 0.000 0.636 303 A CB -1.013 18.055 19.000 0.112 0.000 0.815 303 A HN 0.497 nan 8.150 nan 0.000 0.449 304 Y N 0.399 120.680 120.300 -0.032 0.000 2.109 304 Y HA -0.132 4.418 4.550 -0.000 0.000 0.285 304 Y C 1.959 177.758 175.900 -0.170 0.000 1.131 304 Y CA 1.955 60.006 58.100 -0.082 0.000 1.121 304 Y CB -0.465 37.949 38.460 -0.076 0.000 0.987 304 Y HN 0.190 nan 8.280 nan 0.000 0.495 305 L N 0.227 121.431 121.223 -0.032 0.000 2.079 305 L HA -0.252 4.088 4.340 0.000 0.000 0.210 305 L C 2.155 178.801 176.870 -0.373 0.000 1.081 305 L CA 1.545 56.202 54.840 -0.305 0.000 0.752 305 L CB -0.717 41.338 42.059 -0.007 0.000 0.896 305 L HN 0.235 nan 8.230 nan 0.000 0.433 306 D N -0.241 120.101 120.400 -0.097 0.000 2.123 306 D HA -0.258 4.382 4.640 0.000 0.000 0.196 306 D C 2.165 178.420 176.300 -0.075 0.000 0.992 306 D CA 1.537 55.535 54.000 -0.005 0.000 0.833 306 D CB -0.116 40.718 40.800 0.057 0.000 0.954 306 D HN 0.329 nan 8.370 nan 0.000 0.455 307 M N -0.066 119.442 119.600 -0.152 0.000 2.175 307 M HA -0.110 4.370 4.480 0.000 0.000 0.264 307 M C 1.921 178.081 176.300 -0.233 0.000 1.063 307 M CA 0.939 56.159 55.300 -0.135 0.000 1.119 307 M CB 0.100 32.630 32.600 -0.117 0.000 1.377 307 M HN 0.015 nan 8.290 nan 0.000 0.415 308 L N -0.366 120.544 121.223 -0.522 0.000 2.275 308 L HA -0.116 4.224 4.340 0.000 0.000 0.215 308 L C 0.929 177.589 176.870 -0.350 0.000 1.119 308 L CA 1.518 56.008 54.840 -0.584 0.000 0.790 308 L CB -0.384 41.116 42.059 -0.931 0.000 0.919 308 L HN 0.343 nan 8.230 nan 0.000 0.443 309 Y N -0.858 119.399 120.300 -0.071 0.000 2.458 309 Y HA 0.288 4.838 4.550 0.000 0.000 0.256 309 Y C 1.087 176.989 175.900 0.003 0.000 1.159 309 Y CA -1.145 56.950 58.100 -0.008 0.000 1.261 309 Y CB -0.431 38.037 38.460 0.014 0.000 1.119 309 Y HN 0.081 nan 8.280 nan 0.000 0.524 310 E N 1.209 121.474 120.200 0.108 0.000 2.408 310 E HA -0.068 4.282 4.350 0.000 0.000 0.259 310 E C -0.236 176.392 176.600 0.045 0.000 1.110 310 E CA -0.200 56.247 56.400 0.078 0.000 0.929 310 E CB 0.690 30.433 29.700 0.071 0.000 0.971 310 E HN 0.338 nan 8.360 nan 0.000 0.438 311 N N 2.132 120.834 118.700 0.004 0.000 2.497 311 N HA 0.008 4.748 4.740 0.000 0.000 0.268 311 N C -1.824 173.618 175.510 -0.113 0.000 1.171 311 N CA -1.253 51.757 53.050 -0.066 0.000 0.948 311 N CB 0.894 39.333 38.487 -0.080 0.000 1.069 311 N HN 0.035 nan 8.380 nan 0.000 0.460 312 P HA -0.065 nan 4.420 nan 0.000 0.222 312 P C -0.446 176.769 177.300 -0.143 0.000 1.147 312 P CA 1.014 63.861 63.100 -0.422 0.000 0.790 312 P CB 0.303 31.381 31.700 -1.037 0.000 0.780 313 L N -0.965 120.118 121.223 -0.234 0.000 2.375 313 L HA 0.243 4.583 4.340 0.000 0.000 0.268 313 L C 0.622 177.302 176.870 -0.316 0.000 1.058 313 L CA -0.924 53.702 54.840 -0.357 0.000 0.803 313 L CB 0.671 42.404 42.059 -0.543 0.000 1.212 313 L HN -0.218 nan 8.230 nan 0.000 0.451 314 N N -0.394 118.020 118.700 -0.477 0.000 2.467 314 N HA 0.342 5.082 4.740 0.000 0.000 0.262 314 N C -0.601 174.717 175.510 -0.320 0.000 1.234 314 N CA -0.141 52.689 53.050 -0.367 0.000 0.952 314 N CB 0.932 39.154 38.487 -0.441 0.000 1.158 314 N HN 0.645 nan 8.380 nan 0.000 0.463 315 T N -1.111 113.457 114.554 0.022 0.000 2.876 315 T HA 0.682 5.032 4.350 0.000 0.000 0.289 315 T C -1.005 173.863 174.700 0.281 0.000 1.014 315 T CA -0.830 61.366 62.100 0.161 0.000 0.986 315 T CB 1.126 70.028 68.868 0.056 0.000 1.021 315 T HN 0.294 nan 8.240 nan 0.000 0.458 316 L N 1.884 123.262 121.223 0.259 0.000 2.445 316 L HA 0.574 4.914 4.340 0.000 0.000 0.262 316 L C -0.920 175.964 176.870 0.023 0.000 0.974 316 L CA 0.110 54.997 54.840 0.079 0.000 0.822 316 L CB 1.789 43.781 42.059 -0.112 0.000 1.339 316 L HN 0.847 nan 8.230 nan 0.000 0.409 317 D N 4.006 124.408 120.400 0.003 0.000 2.751 317 D HA -0.191 4.449 4.640 0.000 0.000 0.233 317 D C 1.007 177.312 176.300 0.008 0.000 1.149 317 D CA 1.651 55.648 54.000 -0.004 0.000 0.682 317 D CB -1.095 39.691 40.800 -0.024 0.000 1.068 317 D HN 1.341 nan 8.370 nan 0.000 0.429 318 G N -0.173 108.639 108.800 0.019 0.000 2.153 318 G HA2 -0.361 3.599 3.960 0.000 0.000 0.252 318 G HA3 -0.361 3.599 3.960 0.000 0.000 0.252 318 G C 0.226 175.138 174.900 0.021 0.000 0.994 318 G CA 0.863 45.973 45.100 0.018 0.000 0.698 318 G HN 0.645 nan 8.290 nan 0.000 0.521 319 K N -0.124 120.301 120.400 0.040 0.000 2.513 319 K HA 0.712 5.032 4.320 0.000 0.000 0.251 319 K C 0.424 177.075 176.600 0.085 0.000 0.939 319 K CA -0.221 56.091 56.287 0.042 0.000 0.793 319 K CB 1.413 33.936 32.500 0.037 0.000 1.241 319 K HN 0.751 nan 8.250 nan 0.000 0.431 320 A N 2.925 125.752 122.820 0.011 0.000 2.483 320 A HA 0.343 4.663 4.320 0.000 0.000 0.238 320 A C -1.002 176.565 177.584 -0.029 0.000 1.070 320 A CA 0.249 52.242 52.037 -0.073 0.000 0.770 320 A CB -0.227 18.664 19.000 -0.182 0.000 1.008 320 A HN 0.708 nan 8.150 nan 0.000 0.497 321 Y N -1.370 118.801 120.300 -0.214 0.000 2.571 321 Y HA 0.720 5.270 4.550 0.000 0.000 0.341 321 Y C -1.223 174.504 175.900 -0.289 0.000 1.076 321 Y CA -1.912 56.080 58.100 -0.181 0.000 1.029 321 Y CB 0.805 39.236 38.460 -0.049 0.000 1.308 321 Y HN 0.458 nan 8.280 nan 0.000 0.461 322 F N 2.404 122.444 119.950 0.150 0.000 2.396 322 F HA 0.275 4.802 4.527 0.000 0.000 0.343 322 F C 0.104 176.075 175.800 0.286 0.000 1.104 322 F CA -0.585 57.480 58.000 0.108 0.000 1.161 322 F CB 0.563 39.666 39.000 0.173 0.000 1.146 322 F HN 0.617 nan 8.300 nan 0.000 0.522 323 Y N 3.659 124.124 120.300 0.274 0.000 2.810 323 Y HA -0.079 4.471 4.550 0.000 0.000 0.332 323 Y C 0.874 176.916 175.900 0.236 0.000 1.243 323 Y CA -0.136 58.141 58.100 0.295 0.000 1.537 323 Y CB 0.030 38.599 38.460 0.181 0.000 1.265 323 Y HN 0.735 nan 8.280 nan 0.000 0.572 324 Q N 3.447 123.066 119.800 -0.300 0.000 2.480 324 Q HA -0.391 3.949 4.340 0.000 0.000 0.265 324 Q C -0.087 175.854 176.000 -0.098 0.000 1.072 324 Q CA 0.770 56.374 55.803 -0.331 0.000 1.018 324 Q CB -1.475 26.951 28.738 -0.521 0.000 1.433 324 Q HN 0.918 nan 8.270 nan 0.000 0.513 325 N N -1.046 117.682 118.700 0.048 0.000 2.727 325 N HA -0.198 4.542 4.740 0.000 0.000 0.249 325 N C -0.275 175.260 175.510 0.043 0.000 1.048 325 N CA 1.127 54.231 53.050 0.090 0.000 0.714 325 N CB -0.935 37.571 38.487 0.031 0.000 0.959 325 N HN 0.380 nan 8.380 nan 0.000 0.544 326 L N 0.857 122.086 121.223 0.011 0.000 2.559 326 L HA 0.218 4.558 4.340 0.000 0.000 0.274 326 L C 0.721 177.483 176.870 -0.180 0.000 1.205 326 L CA 0.506 55.225 54.840 -0.202 0.000 0.907 326 L CB 0.352 42.182 42.059 -0.381 0.000 1.153 326 L HN 0.421 nan 8.230 nan 0.000 0.490 327 S N 3.314 118.932 115.700 -0.137 0.000 2.615 327 S HA 0.366 4.836 4.470 0.000 0.000 0.268 327 S C 0.735 175.493 174.600 0.264 0.000 1.146 327 S CA -0.743 57.517 58.200 0.099 0.000 0.818 327 S CB -0.100 63.165 63.200 0.108 0.000 1.111 327 S HN 0.474 nan 8.310 nan 0.000 0.465 328 F N 1.220 121.215 119.950 0.075 0.000 2.161 328 F HA -0.066 4.461 4.527 0.000 0.000 0.300 328 F C 2.547 178.365 175.800 0.030 0.000 1.089 328 F CA 1.146 59.186 58.000 0.067 0.000 1.282 328 F CB -0.118 38.913 39.000 0.052 0.000 1.010 328 F HN 0.560 nan 8.300 nan 0.000 0.485 329 K N 0.368 120.898 120.400 0.216 0.000 2.097 329 K HA -0.216 4.104 4.320 0.000 0.000 0.206 329 K C 1.980 178.636 176.600 0.094 0.000 1.049 329 K CA 1.207 57.566 56.287 0.120 0.000 0.933 329 K CB -0.195 32.352 32.500 0.079 0.000 0.717 329 K HN 0.140 nan 8.250 nan 0.000 0.442 330 K N 1.194 121.638 120.400 0.073 0.000 2.057 330 K HA -0.127 4.193 4.320 0.000 0.000 0.207 330 K C 2.015 178.656 176.600 0.068 0.000 1.049 330 K CA 1.239 57.549 56.287 0.038 0.000 0.931 330 K CB -0.036 32.447 32.500 -0.029 0.000 0.714 330 K HN 0.046 nan 8.250 nan 0.000 0.440 331 I N 1.025 121.633 120.570 0.064 0.000 2.202 331 I HA -0.296 3.874 4.170 0.000 0.000 0.242 331 I C 2.209 178.487 176.117 0.268 0.000 1.091 331 I CA 1.048 62.423 61.300 0.126 0.000 1.368 331 I CB -0.172 37.842 38.000 0.022 0.000 1.058 331 I HN 0.161 nan 8.210 nan 0.000 0.410 332 L N 0.425 121.749 121.223 0.169 0.000 2.046 332 L HA -0.216 4.124 4.340 0.000 0.000 0.208 332 L C 2.822 179.811 176.870 0.197 0.000 1.077 332 L CA 1.396 56.343 54.840 0.178 0.000 0.747 332 L CB -0.705 41.404 42.059 0.085 0.000 0.896 332 L HN 0.256 nan 8.230 nan 0.000 0.432 333 A N -0.335 122.574 122.820 0.148 0.000 1.902 333 A HA -0.264 4.056 4.320 0.000 0.000 0.217 333 A C 2.163 179.814 177.584 0.111 0.000 1.181 333 A CA 1.407 53.510 52.037 0.109 0.000 0.623 333 A CB -0.822 18.227 19.000 0.081 0.000 0.818 333 A HN 0.388 nan 8.150 nan 0.000 0.443 334 F N -0.350 119.585 119.950 -0.026 0.000 2.095 334 F HA -0.190 4.337 4.527 0.000 0.000 0.298 334 F C 1.863 177.503 175.800 -0.267 0.000 1.104 334 F CA 1.820 59.730 58.000 -0.151 0.000 1.232 334 F CB -0.452 38.433 39.000 -0.192 0.000 0.987 334 F HN 0.222 nan 8.300 nan 0.000 0.475 335 F N 0.488 120.397 119.950 -0.069 0.000 2.259 335 F HA -0.060 4.467 4.527 0.000 0.000 0.298 335 F C 2.453 178.138 175.800 -0.192 0.000 1.088 335 F CA 1.507 59.379 58.000 -0.213 0.000 1.358 335 F CB -0.602 38.361 39.000 -0.061 0.000 1.040 335 F HN -0.100 nan 8.300 nan 0.000 0.505 336 K N -0.048 120.402 120.400 0.085 0.000 2.097 336 K HA -0.148 4.173 4.320 0.000 0.000 0.206 336 K C 1.895 178.451 176.600 -0.072 0.000 1.049 336 K CA 1.832 58.155 56.287 0.059 0.000 0.933 336 K CB -0.264 32.287 32.500 0.084 0.000 0.717 336 K HN 0.098 nan 8.250 nan 0.000 0.442 337 T N 1.300 115.762 114.554 -0.154 0.000 2.788 337 T HA -0.081 4.269 4.350 0.000 0.000 0.268 337 T C 1.754 176.269 174.700 -0.308 0.000 1.044 337 T CA 1.389 63.373 62.100 -0.194 0.000 1.139 337 T CB -0.129 68.627 68.868 -0.187 0.000 0.867 337 T HN 0.185 nan 8.240 nan 0.000 0.454 338 I N 0.707 120.930 120.570 -0.578 0.000 2.179 338 I HA -0.136 4.034 4.170 0.000 0.000 0.242 338 I C 2.257 178.170 176.117 -0.340 0.000 1.088 338 I CA 1.220 62.069 61.300 -0.753 0.000 1.357 338 I CB -0.402 36.864 38.000 -1.225 0.000 1.051 338 I HN 0.193 nan 8.210 nan 0.000 0.409 339 L N 0.266 121.347 121.223 -0.236 0.000 2.079 339 L HA -0.222 4.118 4.340 0.000 0.000 0.210 339 L C 2.293 179.115 176.870 -0.080 0.000 1.081 339 L CA 1.548 56.312 54.840 -0.125 0.000 0.752 339 L CB -0.569 41.439 42.059 -0.084 0.000 0.896 339 L HN 0.291 nan 8.230 nan 0.000 0.433 340 E N -0.743 119.414 120.200 -0.073 0.000 2.427 340 E HA -0.053 4.297 4.350 0.000 0.000 0.196 340 E C 0.579 177.152 176.600 -0.044 0.000 1.028 340 E CA -0.100 56.273 56.400 -0.045 0.000 0.864 340 E CB 0.075 29.755 29.700 -0.032 0.000 0.813 340 E HN 0.281 nan 8.360 nan 0.000 0.514 341 N N 1.339 120.009 118.700 -0.050 0.000 2.422 341 N HA 0.003 4.743 4.740 0.000 0.000 0.266 341 N C -0.305 175.186 175.510 -0.032 0.000 1.007 341 N CA 0.000 53.035 53.050 -0.025 0.000 0.941 341 N CB 1.143 39.646 38.487 0.028 0.000 1.115 341 N HN -0.055 nan 8.380 nan 0.000 0.492 342 D N 1.325 121.689 120.400 -0.061 0.000 2.349 342 D HA -0.016 4.624 4.640 0.000 0.000 0.215 342 D C -0.002 176.213 176.300 -0.142 0.000 1.016 342 D CA 0.567 54.516 54.000 -0.085 0.000 0.870 342 D CB 0.325 41.077 40.800 -0.081 0.000 0.917 342 D HN 0.469 nan 8.370 nan 0.000 0.524 343 T N 1.955 116.390 114.554 -0.199 0.000 2.934 343 T HA 0.067 4.417 4.350 0.000 0.000 0.306 343 T C 0.550 174.957 174.700 -0.488 0.000 1.042 343 T CA 0.029 61.890 62.100 -0.399 0.000 1.145 343 T CB 1.230 69.720 68.868 -0.630 0.000 0.982 343 T HN -0.084 nan 8.240 nan 0.000 0.544 344 I N 3.338 123.608 120.570 -0.500 0.000 2.362 344 I HA 0.242 4.412 4.170 0.000 0.000 0.289 344 I C -0.121 175.678 176.117 -0.531 0.000 0.994 344 I CA -0.714 60.314 61.300 -0.452 0.000 1.158 344 I CB 1.307 39.059 38.000 -0.414 0.000 1.315 344 I HN 0.759 nan 8.210 nan 0.000 0.451 345 Y N 4.074 124.218 120.300 -0.259 0.000 2.509 345 Y HA 0.056 4.606 4.550 0.000 0.000 0.270 345 Y C 1.593 177.420 175.900 -0.121 0.000 1.103 345 Y CA -0.174 57.812 58.100 -0.189 0.000 1.278 345 Y CB -0.054 38.279 38.460 -0.212 0.000 1.087 345 Y HN 0.519 nan 8.280 nan 0.000 0.542 346 H N -0.227 118.891 119.070 0.081 0.000 2.679 346 H HA 0.083 4.639 4.556 0.000 0.000 0.369 346 H C -0.740 174.593 175.328 0.009 0.000 1.178 346 H CA -0.611 55.460 56.048 0.038 0.000 1.419 346 H CB 0.694 30.447 29.762 -0.015 0.000 1.458 346 H HN 0.031 nan 8.280 nan 0.000 0.605 347 D N 1.541 122.062 120.400 0.201 0.000 2.455 347 D HA 0.111 4.751 4.640 0.000 0.000 0.241 347 D C 0.224 176.620 176.300 0.161 0.000 1.138 347 D CA 0.254 54.323 54.000 0.115 0.000 0.877 347 D CB 0.537 41.381 40.800 0.073 0.000 1.187 347 D HN 0.460 nan 8.370 nan 0.000 0.451 348 N N 0.000 118.743 118.700 0.072 0.000 1.763 348 N HA 0.000 4.740 4.740 0.000 0.000 0.220 348 N CA 0.000 53.091 53.050 0.069 0.000 0.885 348 N CB 0.000 38.497 38.487 0.016 0.000 1.341 348 N HN 0.000 nan 8.380 nan 0.000 0.667