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 1bws_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQRVFIAGHR GMVGSAIRRQ LEQRGDVELV LRTRDELNLL DSRAVHDFFA DATA SEQUENCE SERIDQVYLA AAKVGGIVAN NTYPADFIYQ NMMIESNIIH AAHQNDVNKL DATA SEQUENCE LFLGSSCIYP KLAKQPMAES ELLQGTLEPT NEPYAIAKIA GIKLCESYNR DATA SEQUENCE QYGRDYRSVM PTNLYGPHDN FHPSNSHVIP ALLRRFHEAT AQNAPDVVVW DATA SEQUENCE GSGTPMREFL HVDDMAAASI HVMELAHEVW LENTQPMLSH INVGTGVDCT DATA SEQUENCE IRDLAQTIAK VVGYKGRVVF DASKPDGTPR KLLDVTRLHQ LGWYHEISLE DATA SEQUENCE AGLASTYQWF LENQ 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.609 176.600 0.014 0.000 0.988 3 K CA 0.000 56.295 56.287 0.013 0.000 0.838 3 K CB 0.000 32.505 32.500 0.009 0.000 1.064 4 Q N 2.533 122.347 119.800 0.023 0.000 2.337 4 Q HA 0.130 4.469 4.340 -0.001 0.000 0.270 4 Q C -0.307 175.715 176.000 0.037 0.000 1.002 4 Q CA 0.312 56.132 55.803 0.028 0.000 0.888 4 Q CB 1.002 29.762 28.738 0.037 0.000 1.222 4 Q HN 0.352 nan 8.270 nan 0.000 0.400 5 R N 1.673 122.194 120.500 0.034 0.000 2.230 5 R HA 0.311 4.651 4.340 -0.001 0.000 0.337 5 R C -0.821 175.528 176.300 0.083 0.000 1.063 5 R CA -0.297 55.826 56.100 0.039 0.000 0.935 5 R CB 0.623 30.925 30.300 0.004 0.000 1.121 5 R HN 0.259 nan 8.270 nan 0.000 0.486 6 V N 5.483 125.465 119.914 0.114 0.000 2.333 6 V HA 0.212 4.331 4.120 -0.001 0.000 0.274 6 V C -0.399 175.843 176.094 0.246 0.000 1.028 6 V CA -0.712 61.698 62.300 0.184 0.000 0.851 6 V CB 0.861 32.801 31.823 0.196 0.000 1.000 6 V HN 0.466 nan 8.190 nan 0.000 0.456 7 F N 7.151 127.169 119.950 0.113 0.000 2.391 7 F HA 0.612 5.139 4.527 -0.000 0.000 0.359 7 F C -0.103 175.778 175.800 0.134 0.000 1.122 7 F CA -1.391 56.671 58.000 0.103 0.000 1.120 7 F CB 0.706 39.780 39.000 0.123 0.000 1.142 7 F HN 0.375 nan 8.300 nan 0.000 0.483 8 I N 7.288 127.735 120.570 -0.205 0.000 2.307 8 I HA 0.374 4.544 4.170 -0.001 0.000 0.287 8 I C 0.339 176.110 176.117 -0.576 0.000 1.054 8 I CA -0.725 60.394 61.300 -0.302 0.000 1.218 8 I CB 0.676 38.596 38.000 -0.133 0.000 1.398 8 I HN 0.762 nan 8.210 nan 0.000 0.475 9 A N 4.419 126.667 122.820 -0.954 0.000 2.462 9 A HA 0.508 4.827 4.320 -0.001 0.000 0.243 9 A C 1.277 178.693 177.584 -0.280 0.000 1.076 9 A CA 0.416 52.000 52.037 -0.755 0.000 0.773 9 A CB 0.035 18.669 19.000 -0.612 0.000 1.010 9 A HN 1.147 nan 8.150 nan 0.000 0.493 10 G N 1.880 110.593 108.800 -0.145 0.000 2.323 10 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.292 10 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.292 10 G C 0.601 175.376 174.900 -0.209 0.000 1.040 10 G CA 0.802 45.807 45.100 -0.159 0.000 0.942 10 G HN 1.738 nan 8.290 nan 0.000 0.506 11 H N -0.735 118.244 119.070 -0.151 0.000 2.561 11 H HA 0.048 4.603 4.556 -0.001 0.000 0.278 11 H C 1.972 177.216 175.328 -0.140 0.000 1.014 11 H CA 1.105 57.065 56.048 -0.146 0.000 1.211 11 H CB 0.078 29.772 29.762 -0.114 0.000 1.365 11 H HN 0.602 nan 8.280 nan 0.000 0.594 12 R N 0.756 120.844 120.500 -0.688 0.000 2.362 12 R HA 0.191 4.531 4.340 -0.001 0.000 0.227 12 R C 1.152 177.272 176.300 -0.301 0.000 0.905 12 R CA 0.238 56.066 56.100 -0.454 0.000 1.067 12 R CB 0.742 30.779 30.300 -0.438 0.000 1.078 12 R HN 0.244 nan 8.270 nan 0.000 0.516 13 G N 0.793 109.440 108.800 -0.256 0.000 2.683 13 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.260 13 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.260 13 G C 0.714 175.494 174.900 -0.201 0.000 1.238 13 G CA -0.480 44.507 45.100 -0.187 0.000 0.934 13 G HN 0.080 nan 8.290 nan 0.000 0.534 14 M N -0.254 119.255 119.600 -0.152 0.000 2.059 14 M HA -0.119 4.361 4.480 -0.001 0.000 0.259 14 M C 2.373 178.575 176.300 -0.163 0.000 1.072 14 M CA 1.846 57.058 55.300 -0.147 0.000 1.117 14 M CB -0.377 32.151 32.600 -0.120 0.000 1.320 14 M HN 0.235 nan 8.290 nan 0.000 0.408 15 V N 0.765 120.594 119.914 -0.140 0.000 2.295 15 V HA -0.193 3.927 4.120 -0.001 0.000 0.246 15 V C 2.676 178.681 176.094 -0.149 0.000 1.049 15 V CA 2.119 64.340 62.300 -0.133 0.000 1.024 15 V CB -1.887 29.869 31.823 -0.112 0.000 0.648 15 V HN 0.775 nan 8.190 nan 0.000 0.447 16 G N 0.217 108.921 108.800 -0.160 0.000 2.418 16 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.217 16 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.217 16 G C 1.901 176.706 174.900 -0.158 0.000 1.158 16 G CA 1.448 46.452 45.100 -0.161 0.000 0.771 16 G HN 0.642 nan 8.290 nan 0.000 0.545 17 S N 1.255 116.837 115.700 -0.197 0.000 2.382 17 S HA 0.116 4.586 4.470 -0.001 0.000 0.228 17 S C 2.593 177.095 174.600 -0.163 0.000 1.027 17 S CA 1.570 59.642 58.200 -0.213 0.000 0.991 17 S CB -0.463 62.494 63.200 -0.404 0.000 0.823 17 S HN 0.613 nan 8.310 nan 0.000 0.469 18 A N 1.703 124.431 122.820 -0.153 0.000 1.933 18 A HA 0.130 4.450 4.320 -0.001 0.000 0.218 18 A C 2.213 179.737 177.584 -0.100 0.000 1.175 18 A CA 1.351 53.329 52.037 -0.098 0.000 0.628 18 A CB -0.777 18.173 19.000 -0.084 0.000 0.814 18 A HN 0.591 nan 8.150 nan 0.000 0.444 19 I N -0.998 119.481 120.570 -0.151 0.000 2.252 19 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 19 I C 2.714 178.719 176.117 -0.187 0.000 1.102 19 I CA 1.283 62.452 61.300 -0.219 0.000 1.385 19 I CB -0.278 37.503 38.000 -0.365 0.000 1.064 19 I HN 0.310 nan 8.210 nan 0.000 0.414 20 R N 1.324 121.737 120.500 -0.145 0.000 2.105 20 R HA -0.183 4.157 4.340 -0.001 0.000 0.239 20 R C 2.329 178.596 176.300 -0.055 0.000 1.135 20 R CA 1.639 57.684 56.100 -0.091 0.000 0.967 20 R CB -0.253 30.022 30.300 -0.042 0.000 0.861 20 R HN 0.330 nan 8.270 nan 0.000 0.442 21 R N 0.062 120.536 120.500 -0.044 0.000 2.073 21 R HA -0.126 4.214 4.340 -0.001 0.000 0.234 21 R C 2.518 178.813 176.300 -0.008 0.000 1.134 21 R CA 1.965 58.059 56.100 -0.010 0.000 0.952 21 R CB -0.142 30.163 30.300 0.008 0.000 0.850 21 R HN 0.450 nan 8.270 nan 0.000 0.433 22 Q N 0.276 120.063 119.800 -0.023 0.000 2.083 22 Q HA -0.095 4.245 4.340 -0.001 0.000 0.198 22 Q C 2.313 178.304 176.000 -0.015 0.000 0.969 22 Q CA 0.972 56.771 55.803 -0.007 0.000 0.838 22 Q CB -0.085 28.652 28.738 -0.002 0.000 0.900 22 Q HN 0.359 nan 8.270 nan 0.000 0.436 23 L N 0.925 122.117 121.223 -0.051 0.000 2.042 23 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 23 L C 2.342 179.202 176.870 -0.017 0.000 1.076 23 L CA 1.288 56.101 54.840 -0.045 0.000 0.749 23 L CB -0.399 41.603 42.059 -0.096 0.000 0.893 23 L HN 0.328 nan 8.230 nan 0.000 0.432 24 E N 0.016 120.205 120.200 -0.018 0.000 2.187 24 E HA -0.277 4.073 4.350 -0.001 0.000 0.199 24 E C 1.593 178.197 176.600 0.007 0.000 1.004 24 E CA 1.312 57.710 56.400 -0.003 0.000 0.813 24 E CB 0.071 29.772 29.700 0.001 0.000 0.736 24 E HN 0.565 nan 8.360 nan 0.000 0.468 25 Q N 0.042 119.849 119.800 0.012 0.000 2.253 25 Q HA 0.098 4.437 4.340 -0.001 0.000 0.210 25 Q C -0.203 175.810 176.000 0.021 0.000 0.907 25 Q CA 0.118 55.932 55.803 0.019 0.000 0.948 25 Q CB 0.433 29.185 28.738 0.024 0.000 1.033 25 Q HN -0.073 nan 8.270 nan 0.000 0.471 26 R N 0.067 120.578 120.500 0.019 0.000 2.343 26 R HA 0.257 4.597 4.340 -0.001 0.000 0.320 26 R C 0.654 176.967 176.300 0.021 0.000 0.956 26 R CA -0.257 55.858 56.100 0.024 0.000 0.836 26 R CB 1.568 31.884 30.300 0.028 0.000 1.151 26 R HN 0.235 nan 8.270 nan 0.000 0.450 27 G N 1.452 110.265 108.800 0.022 0.000 2.880 27 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.209 27 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.209 27 G C 0.448 175.360 174.900 0.020 0.000 1.157 27 G CA -0.002 45.109 45.100 0.018 0.000 0.779 27 G HN 0.548 nan 8.290 nan 0.000 0.539 28 D N 0.187 120.601 120.400 0.024 0.000 2.325 28 D HA 0.119 4.759 4.640 -0.001 0.000 0.225 28 D C 0.350 176.667 176.300 0.029 0.000 1.096 28 D CA -0.138 53.877 54.000 0.026 0.000 0.844 28 D CB 0.460 41.278 40.800 0.029 0.000 0.925 28 D HN 0.102 nan 8.370 nan 0.000 0.513 29 V N 0.180 120.111 119.914 0.028 0.000 2.709 29 V HA 0.292 4.412 4.120 -0.001 0.000 0.308 29 V C -0.387 175.722 176.094 0.025 0.000 1.062 29 V CA -0.896 61.424 62.300 0.034 0.000 0.901 29 V CB 2.809 34.657 31.823 0.042 0.000 1.003 29 V HN -0.052 nan 8.190 nan 0.000 0.425 30 E N 3.801 124.017 120.200 0.027 0.000 2.129 30 E HA 0.494 4.843 4.350 -0.001 0.000 0.268 30 E C -1.300 175.317 176.600 0.028 0.000 0.900 30 E CA -0.518 55.893 56.400 0.018 0.000 0.755 30 E CB 1.671 31.376 29.700 0.009 0.000 1.117 30 E HN 0.539 nan 8.360 nan 0.000 0.410 31 L N 3.613 124.848 121.223 0.019 0.000 2.305 31 L HA 0.327 4.666 4.340 -0.001 0.000 0.281 31 L C -0.308 176.578 176.870 0.027 0.000 1.085 31 L CA -0.662 54.193 54.840 0.025 0.000 0.813 31 L CB 1.172 43.226 42.059 -0.008 0.000 1.157 31 L HN 0.205 nan 8.230 nan 0.000 0.436 32 V N 5.613 125.578 119.914 0.085 0.000 2.409 32 V HA 0.502 4.622 4.120 -0.001 0.000 0.291 32 V C -0.046 176.150 176.094 0.169 0.000 1.020 32 V CA -0.399 61.964 62.300 0.104 0.000 0.848 32 V CB 1.652 33.543 31.823 0.113 0.000 0.990 32 V HN 0.519 nan 8.190 nan 0.000 0.430 33 L N 5.467 126.691 121.223 0.001 0.000 2.388 33 L HA 0.834 5.173 4.340 -0.001 0.000 0.264 33 L C -0.486 176.301 176.870 -0.137 0.000 0.998 33 L CA -0.882 53.849 54.840 -0.182 0.000 0.817 33 L CB 2.479 44.122 42.059 -0.693 0.000 1.338 33 L HN 0.406 nan 8.230 nan 0.000 0.414 34 R N 0.159 120.648 120.500 -0.018 0.000 2.698 34 R HA 0.580 4.920 4.340 -0.001 0.000 0.275 34 R C -0.583 175.855 176.300 0.230 0.000 1.001 34 R CA -0.849 55.269 56.100 0.031 0.000 0.896 34 R CB 2.163 32.385 30.300 -0.130 0.000 1.218 34 R HN 0.817 nan 8.270 nan 0.000 0.462 35 T N -2.259 112.386 114.554 0.152 0.000 2.847 35 T HA 0.298 4.648 4.350 -0.001 0.000 0.279 35 T C 1.218 175.932 174.700 0.024 0.000 0.984 35 T CA -0.622 61.542 62.100 0.107 0.000 0.988 35 T CB 1.469 70.379 68.868 0.069 0.000 1.040 35 T HN 0.599 nan 8.240 nan 0.000 0.528 36 R N 0.458 120.951 120.500 -0.010 0.000 2.096 36 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 36 R C 1.690 177.981 176.300 -0.016 0.000 1.127 36 R CA 2.200 58.286 56.100 -0.022 0.000 0.968 36 R CB -0.542 29.736 30.300 -0.036 0.000 0.861 36 R HN 0.873 nan 8.270 nan 0.000 0.440 37 D N 0.045 120.440 120.400 -0.010 0.000 2.178 37 D HA -0.174 4.466 4.640 -0.001 0.000 0.202 37 D C 1.247 177.543 176.300 -0.006 0.000 0.974 37 D CA 1.152 55.148 54.000 -0.007 0.000 0.841 37 D CB -0.428 40.370 40.800 -0.003 0.000 0.953 37 D HN 0.472 nan 8.370 nan 0.000 0.478 38 E N -0.466 119.731 120.200 -0.006 0.000 2.208 38 E HA 0.055 4.404 4.350 -0.001 0.000 0.193 38 E C 0.294 176.870 176.600 -0.039 0.000 0.988 38 E CA 0.262 56.653 56.400 -0.015 0.000 0.828 38 E CB 0.311 30.005 29.700 -0.011 0.000 0.763 38 E HN 0.119 nan 8.360 nan 0.000 0.478 39 L N 0.941 122.135 121.223 -0.049 0.000 2.680 39 L HA 0.210 4.550 4.340 -0.001 0.000 0.260 39 L C -1.451 175.390 176.870 -0.048 0.000 0.975 39 L CA -0.241 54.553 54.840 -0.077 0.000 0.920 39 L CB 1.378 43.317 42.059 -0.200 0.000 1.234 39 L HN -0.157 nan 8.230 nan 0.000 0.429 40 N N 4.580 123.267 118.700 -0.022 0.000 2.406 40 N HA 0.146 4.885 4.740 -0.001 0.000 0.265 40 N C 0.862 176.376 175.510 0.008 0.000 1.203 40 N CA -0.268 52.779 53.050 -0.005 0.000 0.945 40 N CB 0.641 39.132 38.487 0.007 0.000 1.165 40 N HN 0.792 nan 8.380 nan 0.000 0.485 41 L N 3.759 124.988 121.223 0.010 0.000 2.549 41 L HA -0.127 4.213 4.340 -0.001 0.000 0.229 41 L C 1.708 178.599 176.870 0.036 0.000 1.158 41 L CA 0.513 55.373 54.840 0.034 0.000 0.842 41 L CB -0.160 41.923 42.059 0.040 0.000 0.952 41 L HN 0.703 nan 8.230 nan 0.000 0.452 42 L N -0.923 120.317 121.223 0.028 0.000 2.313 42 L HA -0.014 4.326 4.340 -0.001 0.000 0.214 42 L C 0.833 177.735 176.870 0.054 0.000 1.119 42 L CA 0.305 55.163 54.840 0.031 0.000 0.809 42 L CB -0.182 41.911 42.059 0.056 0.000 0.933 42 L HN 0.156 nan 8.230 nan 0.000 0.449 43 D N -0.358 120.078 120.400 0.060 0.000 2.393 43 D HA 0.028 4.668 4.640 -0.001 0.000 0.232 43 D C 1.066 177.430 176.300 0.106 0.000 1.192 43 D CA 0.167 54.211 54.000 0.073 0.000 0.882 43 D CB 1.507 42.344 40.800 0.060 0.000 1.038 43 D HN -0.153 nan 8.370 nan 0.000 0.499 44 S N 4.139 119.913 115.700 0.123 0.000 2.365 44 S HA -0.182 4.288 4.470 -0.001 0.000 0.225 44 S C 1.889 176.670 174.600 0.303 0.000 1.039 44 S CA 0.937 59.269 58.200 0.221 0.000 1.033 44 S CB 0.052 63.333 63.200 0.134 0.000 0.887 44 S HN 0.501 nan 8.310 nan 0.000 0.447 45 R N 0.541 121.134 120.500 0.156 0.000 2.080 45 R HA -0.106 4.233 4.340 -0.001 0.000 0.236 45 R C 2.497 178.901 176.300 0.173 0.000 1.137 45 R CA 1.544 57.727 56.100 0.137 0.000 0.943 45 R CB -1.007 29.337 30.300 0.073 0.000 0.846 45 R HN 0.492 nan 8.270 nan 0.000 0.431 46 A N 0.233 123.132 122.820 0.133 0.000 1.877 46 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 46 A C 2.407 180.085 177.584 0.157 0.000 1.186 46 A CA 1.738 53.844 52.037 0.114 0.000 0.620 46 A CB -0.695 18.347 19.000 0.070 0.000 0.822 46 A HN 0.179 nan 8.150 nan 0.000 0.443 47 V N -0.111 119.907 119.914 0.174 0.000 2.332 47 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 47 V C 2.405 178.668 176.094 0.282 0.000 1.055 47 V CA 2.125 64.549 62.300 0.207 0.000 1.038 47 V CB -1.128 30.802 31.823 0.178 0.000 0.651 47 V HN 0.652 nan 8.190 nan 0.000 0.450 48 H N -0.319 118.883 119.070 0.220 0.000 2.389 48 H HA -0.126 4.429 4.556 -0.001 0.000 0.299 48 H C 2.220 177.652 175.328 0.174 0.000 1.081 48 H CA 1.713 57.883 56.048 0.203 0.000 1.345 48 H CB -0.021 29.822 29.762 0.135 0.000 1.393 48 H HN 0.469 nan 8.280 nan 0.000 0.520 49 D N 0.495 121.034 120.400 0.233 0.000 2.117 49 D HA -0.140 4.499 4.640 -0.001 0.000 0.197 49 D C 2.047 178.404 176.300 0.096 0.000 0.987 49 D CA 0.584 54.666 54.000 0.138 0.000 0.829 49 D CB -0.643 40.224 40.800 0.111 0.000 0.961 49 D HN 0.243 nan 8.370 nan 0.000 0.460 50 F N 0.746 120.670 119.950 -0.044 0.000 2.046 50 F HA -0.209 4.318 4.527 -0.001 0.000 0.297 50 F C 2.082 177.750 175.800 -0.221 0.000 1.123 50 F CA 1.369 59.254 58.000 -0.192 0.000 1.199 50 F CB -0.640 38.163 39.000 -0.329 0.000 0.972 50 F HN -0.164 nan 8.300 nan 0.000 0.474 51 F N 0.617 120.414 119.950 -0.255 0.000 2.269 51 F HA -0.041 4.486 4.527 -0.000 0.000 0.301 51 F C 2.489 178.114 175.800 -0.291 0.000 1.082 51 F CA 1.143 58.910 58.000 -0.390 0.000 1.360 51 F CB -0.973 37.922 39.000 -0.174 0.000 1.041 51 F HN 0.107 nan 8.300 nan 0.000 0.512 52 A N -1.056 121.767 122.820 0.005 0.000 2.206 52 A HA -0.036 4.284 4.320 -0.001 0.000 0.211 52 A C 1.925 179.458 177.584 -0.085 0.000 1.158 52 A CA 1.416 53.444 52.037 -0.015 0.000 0.761 52 A CB -0.679 18.345 19.000 0.040 0.000 0.801 52 A HN 0.335 nan 8.150 nan 0.000 0.473 53 S N -2.245 113.349 115.700 -0.176 0.000 2.733 53 S HA 0.174 4.644 4.470 -0.001 0.000 0.247 53 S C 0.675 175.115 174.600 -0.266 0.000 1.043 53 S CA -0.042 58.051 58.200 -0.178 0.000 1.066 53 S CB 0.170 63.296 63.200 -0.124 0.000 1.045 53 S HN 0.338 nan 8.310 nan 0.000 0.586 54 E N 1.596 121.528 120.200 -0.446 0.000 2.498 54 E HA 0.273 4.623 4.350 -0.001 0.000 0.203 54 E C -0.276 176.119 176.600 -0.340 0.000 1.013 54 E CA -0.221 55.885 56.400 -0.491 0.000 0.927 54 E CB 0.116 29.270 29.700 -0.911 0.000 1.012 54 E HN 0.390 nan 8.360 nan 0.000 0.482 55 R N 0.730 121.082 120.500 -0.247 0.000 3.152 55 R HA -0.162 4.178 4.340 -0.001 0.000 0.252 55 R C -0.542 175.684 176.300 -0.124 0.000 0.930 55 R CA 0.322 56.335 56.100 -0.145 0.000 0.642 55 R CB -2.157 28.076 30.300 -0.112 0.000 1.205 55 R HN 0.166 nan 8.270 nan 0.000 0.452 56 I N 0.550 121.056 120.570 -0.106 0.000 2.396 56 I HA 0.079 4.249 4.170 -0.001 0.000 0.292 56 I C 1.414 177.558 176.117 0.044 0.000 0.999 56 I CA -0.157 61.129 61.300 -0.022 0.000 1.310 56 I CB 1.142 39.134 38.000 -0.014 0.000 1.404 56 I HN 0.129 nan 8.210 nan 0.000 0.496 57 D N 3.367 123.799 120.400 0.053 0.000 2.431 57 D HA 0.088 4.728 4.640 -0.001 0.000 0.235 57 D C 0.201 176.534 176.300 0.055 0.000 0.980 57 D CA 0.772 54.798 54.000 0.044 0.000 0.912 57 D CB 0.446 41.261 40.800 0.025 0.000 1.056 57 D HN 0.529 nan 8.370 nan 0.000 0.494 58 Q N 0.220 120.067 119.800 0.078 0.000 2.423 58 Q HA 0.607 4.947 4.340 -0.001 0.000 0.278 58 Q C -1.324 174.739 176.000 0.105 0.000 1.097 58 Q CA -0.667 55.156 55.803 0.033 0.000 0.809 58 Q CB 3.752 32.478 28.738 -0.020 0.000 1.391 58 Q HN -0.197 nan 8.270 nan 0.000 0.428 59 V N 1.993 121.909 119.914 0.003 0.000 2.531 59 V HA 0.360 4.480 4.120 -0.001 0.000 0.301 59 V C -1.589 174.422 176.094 -0.137 0.000 1.034 59 V CA -0.699 61.641 62.300 0.066 0.000 0.865 59 V CB 1.195 33.104 31.823 0.143 0.000 0.995 59 V HN 0.667 nan 8.190 nan 0.000 0.424 60 Y N 4.588 124.809 120.300 -0.131 0.000 2.417 60 Y HA 0.455 5.004 4.550 -0.001 0.000 0.336 60 Y C 0.299 176.061 175.900 -0.230 0.000 0.961 60 Y CA -0.355 57.652 58.100 -0.155 0.000 1.215 60 Y CB 1.622 39.998 38.460 -0.140 0.000 1.120 60 Y HN 0.501 nan 8.280 nan 0.000 0.499 61 L N 3.965 125.144 121.223 -0.072 0.000 2.399 61 L HA 0.318 4.657 4.340 -0.001 0.000 0.257 61 L C 0.732 177.492 176.870 -0.183 0.000 1.236 61 L CA 0.023 54.783 54.840 -0.133 0.000 1.144 61 L CB 0.089 42.111 42.059 -0.061 0.000 1.379 61 L HN 0.853 nan 8.230 nan 0.000 0.414 62 A N 2.858 125.575 122.820 -0.171 0.000 2.387 62 A HA 0.504 4.823 4.320 -0.001 0.000 0.234 62 A C 0.925 178.420 177.584 -0.149 0.000 1.253 62 A CA 0.192 52.132 52.037 -0.162 0.000 0.894 62 A CB 0.113 19.028 19.000 -0.143 0.000 0.963 62 A HN 0.583 nan 8.150 nan 0.000 0.508 63 A N 0.178 122.914 122.820 -0.141 0.000 2.331 63 A HA 0.774 5.094 4.320 -0.001 0.000 0.283 63 A C 0.220 177.760 177.584 -0.073 0.000 1.142 63 A CA 0.387 52.363 52.037 -0.102 0.000 0.812 63 A CB 0.329 19.280 19.000 -0.081 0.000 1.074 63 A HN 1.645 nan 8.150 nan 0.000 0.497 64 A N 1.705 124.496 122.820 -0.049 0.000 2.586 64 A HA 0.672 4.992 4.320 -0.001 0.000 0.291 64 A C -0.938 176.642 177.584 -0.007 0.000 1.062 64 A CA -0.701 51.337 52.037 0.002 0.000 0.666 64 A CB 0.919 19.953 19.000 0.055 0.000 1.281 64 A HN 1.000 nan 8.150 nan 0.000 0.421 65 K N 0.857 121.267 120.400 0.015 0.000 2.300 65 K HA 0.539 4.859 4.320 -0.001 0.000 0.264 65 K C -0.726 175.880 176.600 0.011 0.000 1.083 65 K CA -0.128 56.088 56.287 -0.118 0.000 0.958 65 K CB 0.546 32.898 32.500 -0.247 0.000 1.318 65 K HN 1.611 nan 8.250 nan 0.000 0.448 66 V N 1.369 121.308 119.914 0.042 0.000 2.667 66 V HA 1.029 5.149 4.120 -0.001 0.000 0.308 66 V C -0.195 176.024 176.094 0.207 0.000 1.048 66 V CA 0.094 62.469 62.300 0.126 0.000 0.928 66 V CB 1.353 33.183 31.823 0.012 0.000 1.004 66 V HN 0.797 nan 8.190 nan 0.000 0.444 67 G N 2.131 111.043 108.800 0.187 0.000 2.600 67 G HA2 0.700 4.659 3.960 -0.001 0.000 0.293 67 G HA3 0.700 4.659 3.960 -0.001 0.000 0.293 67 G C -0.331 174.523 174.900 -0.076 0.000 1.408 67 G CA -0.287 44.891 45.100 0.130 0.000 0.782 67 G HN 1.338 nan 8.290 nan 0.000 0.482 68 G N -1.296 107.481 108.800 -0.038 0.000 2.532 68 G HA2 0.473 4.433 3.960 -0.001 0.000 0.291 68 G HA3 0.473 4.433 3.960 -0.001 0.000 0.291 68 G C 1.119 175.995 174.900 -0.040 0.000 1.349 68 G CA -0.560 44.541 45.100 0.002 0.000 1.038 68 G HN 0.561 nan 8.290 nan 0.000 0.518 69 I N -0.638 119.934 120.570 0.003 0.000 2.151 69 I HA -0.207 3.962 4.170 -0.001 0.000 0.243 69 I C 2.806 178.905 176.117 -0.031 0.000 1.080 69 I CA 0.896 62.181 61.300 -0.025 0.000 1.339 69 I CB -0.249 37.758 38.000 0.012 0.000 1.039 69 I HN 0.181 nan 8.210 nan 0.000 0.409 70 V N 0.780 120.699 119.914 0.009 0.000 2.343 70 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 70 V C 2.611 178.725 176.094 0.034 0.000 1.051 70 V CA 1.987 64.298 62.300 0.018 0.000 1.036 70 V CB -1.058 30.793 31.823 0.046 0.000 0.654 70 V HN 0.509 nan 8.190 nan 0.000 0.451 71 A N 0.070 122.941 122.820 0.086 0.000 1.872 71 A HA -0.187 4.132 4.320 -0.001 0.000 0.214 71 A C 2.134 179.795 177.584 0.128 0.000 1.187 71 A CA 1.686 53.880 52.037 0.262 0.000 0.614 71 A CB -0.697 18.535 19.000 0.387 0.000 0.826 71 A HN 0.569 nan 8.150 nan 0.000 0.442 72 N N 0.502 119.015 118.700 -0.311 0.000 2.094 72 N HA -0.169 4.571 4.740 -0.001 0.000 0.191 72 N C 1.262 176.659 175.510 -0.189 0.000 1.023 72 N CA 1.515 54.210 53.050 -0.591 0.000 0.857 72 N CB -0.351 37.789 38.487 -0.579 0.000 1.013 72 N HN 0.458 nan 8.380 nan 0.000 0.426 73 N N 0.088 118.721 118.700 -0.113 0.000 2.331 73 N HA -0.027 4.713 4.740 -0.001 0.000 0.180 73 N C 1.314 176.765 175.510 -0.097 0.000 1.019 73 N CA 0.897 53.902 53.050 -0.075 0.000 0.881 73 N CB -0.047 38.404 38.487 -0.060 0.000 0.972 73 N HN 0.255 nan 8.380 nan 0.000 0.435 74 T N -0.777 113.684 114.554 -0.156 0.000 3.009 74 T HA 0.040 4.390 4.350 -0.001 0.000 0.258 74 T C 0.132 174.451 174.700 -0.635 0.000 1.063 74 T CA 0.745 62.585 62.100 -0.433 0.000 1.139 74 T CB 0.028 68.516 68.868 -0.633 0.000 0.890 74 T HN 0.189 nan 8.240 nan 0.000 0.471 75 Y N 1.149 121.550 120.300 0.169 0.000 2.495 75 Y HA 0.313 4.863 4.550 -0.000 0.000 0.362 75 Y C -1.880 174.202 175.900 0.304 0.000 0.956 75 Y CA -2.972 55.255 58.100 0.211 0.000 1.127 75 Y CB 0.686 39.290 38.460 0.240 0.000 1.173 75 Y HN 0.081 nan 8.280 nan 0.000 0.639 76 P HA -0.231 nan 4.420 nan 0.000 0.216 76 P C 1.492 178.963 177.300 0.285 0.000 1.150 76 P CA 1.863 65.115 63.100 0.253 0.000 0.837 76 P CB 0.411 32.185 31.700 0.122 0.000 0.786 77 A N 0.742 123.697 122.820 0.225 0.000 1.908 77 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 77 A C 2.006 179.729 177.584 0.231 0.000 1.181 77 A CA 2.216 54.369 52.037 0.193 0.000 0.627 77 A CB -1.397 17.675 19.000 0.121 0.000 0.818 77 A HN 0.090 nan 8.150 nan 0.000 0.445 78 D N -0.801 119.734 120.400 0.226 0.000 2.123 78 D HA -0.128 4.512 4.640 -0.001 0.000 0.196 78 D C 1.561 177.912 176.300 0.086 0.000 0.992 78 D CA 1.153 55.226 54.000 0.122 0.000 0.833 78 D CB -0.465 40.331 40.800 -0.007 0.000 0.954 78 D HN 0.517 nan 8.370 nan 0.000 0.455 79 F N 0.509 120.568 119.950 0.181 0.000 2.146 79 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 79 F C 2.384 178.309 175.800 0.208 0.000 1.096 79 F CA 0.452 58.573 58.000 0.201 0.000 1.275 79 F CB -0.221 38.903 39.000 0.207 0.000 1.008 79 F HN -0.082 nan 8.300 nan 0.000 0.480 80 I N -1.290 119.494 120.570 0.356 0.000 2.193 80 I HA -0.318 3.851 4.170 -0.001 0.000 0.240 80 I C 2.470 178.694 176.117 0.178 0.000 1.084 80 I CA 1.286 62.725 61.300 0.231 0.000 1.365 80 I CB -0.273 37.839 38.000 0.187 0.000 1.064 80 I HN 0.154 nan 8.210 nan 0.000 0.410 81 Y N 1.729 122.085 120.300 0.093 0.000 2.097 81 Y HA -0.352 4.197 4.550 -0.001 0.000 0.282 81 Y C 2.645 178.570 175.900 0.043 0.000 1.152 81 Y CA 2.161 60.296 58.100 0.057 0.000 1.136 81 Y CB -0.433 38.055 38.460 0.046 0.000 0.975 81 Y HN 0.264 nan 8.280 nan 0.000 0.498 82 Q N -0.284 119.562 119.800 0.075 0.000 2.124 82 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 82 Q C 1.956 177.907 176.000 -0.083 0.000 0.977 82 Q CA 1.353 57.134 55.803 -0.037 0.000 0.850 82 Q CB -0.233 28.519 28.738 0.023 0.000 0.901 82 Q HN 0.558 nan 8.270 nan 0.000 0.429 83 N N 0.346 119.045 118.700 -0.002 0.000 2.188 83 N HA -0.069 4.671 4.740 -0.001 0.000 0.184 83 N C 1.715 177.209 175.510 -0.027 0.000 1.018 83 N CA 1.069 54.132 53.050 0.022 0.000 0.858 83 N CB -0.049 38.499 38.487 0.102 0.000 0.989 83 N HN 0.291 nan 8.380 nan 0.000 0.426 84 M N -0.079 119.473 119.600 -0.081 0.000 2.132 84 M HA -0.042 4.438 4.480 -0.001 0.000 0.263 84 M C 1.933 178.144 176.300 -0.147 0.000 1.065 84 M CA 1.159 56.399 55.300 -0.100 0.000 1.122 84 M CB -0.070 32.467 32.600 -0.105 0.000 1.365 84 M HN 0.038 nan 8.290 nan 0.000 0.411 85 M N 0.086 119.516 119.600 -0.283 0.000 2.099 85 M HA -0.108 4.372 4.480 -0.001 0.000 0.262 85 M C 2.231 178.468 176.300 -0.106 0.000 1.067 85 M CA 1.740 56.893 55.300 -0.246 0.000 1.124 85 M CB -1.065 31.297 32.600 -0.396 0.000 1.353 85 M HN 0.285 nan 8.290 nan 0.000 0.410 86 I N 0.753 121.274 120.570 -0.081 0.000 2.151 86 I HA -0.352 3.817 4.170 -0.001 0.000 0.243 86 I C 2.540 178.669 176.117 0.020 0.000 1.080 86 I CA 1.899 63.191 61.300 -0.013 0.000 1.339 86 I CB -0.628 37.369 38.000 -0.005 0.000 1.039 86 I HN 0.433 nan 8.210 nan 0.000 0.409 87 E N 0.738 120.957 120.200 0.031 0.000 2.072 87 E HA -0.158 4.191 4.350 -0.001 0.000 0.191 87 E C 2.141 178.739 176.600 -0.004 0.000 0.985 87 E CA 1.604 58.043 56.400 0.064 0.000 0.801 87 E CB -0.354 29.440 29.700 0.157 0.000 0.750 87 E HN 0.336 nan 8.360 nan 0.000 0.452 88 S N 1.579 117.269 115.700 -0.016 0.000 2.353 88 S HA -0.149 4.320 4.470 -0.001 0.000 0.222 88 S C 1.759 176.376 174.600 0.028 0.000 1.035 88 S CA 1.407 59.605 58.200 -0.003 0.000 1.025 88 S CB -0.393 62.798 63.200 -0.016 0.000 0.902 88 S HN 0.299 nan 8.310 nan 0.000 0.440 89 N N 1.587 120.304 118.700 0.029 0.000 2.018 89 N HA -0.050 4.690 4.740 -0.001 0.000 0.196 89 N C 1.708 177.213 175.510 -0.008 0.000 1.043 89 N CA 1.308 54.397 53.050 0.066 0.000 0.856 89 N CB -0.673 37.859 38.487 0.076 0.000 1.042 89 N HN 0.351 nan 8.380 nan 0.000 0.423 90 I N 0.790 121.363 120.570 0.006 0.000 2.163 90 I HA -0.227 3.942 4.170 -0.001 0.000 0.243 90 I C 2.059 178.011 176.117 -0.274 0.000 1.085 90 I CA 0.946 62.231 61.300 -0.026 0.000 1.347 90 I CB -0.173 37.898 38.000 0.118 0.000 1.044 90 I HN 0.087 nan 8.210 nan 0.000 0.408 91 I N -0.346 120.080 120.570 -0.240 0.000 2.202 91 I HA -0.331 3.839 4.170 -0.001 0.000 0.242 91 I C 2.632 178.494 176.117 -0.425 0.000 1.091 91 I CA 1.572 62.621 61.300 -0.419 0.000 1.368 91 I CB -0.534 37.227 38.000 -0.398 0.000 1.058 91 I HN 0.283 nan 8.210 nan 0.000 0.410 92 H N 0.991 119.873 119.070 -0.314 0.000 2.293 92 H HA -0.152 4.404 4.556 -0.001 0.000 0.300 92 H C 2.235 177.464 175.328 -0.166 0.000 1.082 92 H CA 1.994 57.967 56.048 -0.124 0.000 1.308 92 H CB 0.011 29.832 29.762 0.099 0.000 1.375 92 H HN 0.288 nan 8.280 nan 0.000 0.495 93 A N 0.900 123.513 122.820 -0.345 0.000 1.908 93 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 93 A C 2.601 179.740 177.584 -0.741 0.000 1.181 93 A CA 1.806 53.427 52.037 -0.694 0.000 0.627 93 A CB -1.418 16.998 19.000 -0.974 0.000 0.818 93 A HN 0.646 nan 8.150 nan 0.000 0.445 94 A N -0.648 121.567 122.820 -1.009 0.000 1.865 94 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 94 A C 2.049 179.429 177.584 -0.340 0.000 1.191 94 A CA 2.282 53.807 52.037 -0.853 0.000 0.623 94 A CB -1.024 17.557 19.000 -0.699 0.000 0.826 94 A HN 0.821 nan 8.150 nan 0.000 0.444 95 H N -0.673 118.217 119.070 -0.299 0.000 2.352 95 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 95 H C 2.077 177.274 175.328 -0.219 0.000 1.097 95 H CA 2.191 58.135 56.048 -0.173 0.000 1.311 95 H CB -0.250 29.419 29.762 -0.155 0.000 1.377 95 H HN 0.554 nan 8.280 nan 0.000 0.504 96 Q N -0.504 119.059 119.800 -0.395 0.000 2.291 96 Q HA -0.063 4.276 4.340 -0.001 0.000 0.205 96 Q C 0.540 176.390 176.000 -0.250 0.000 0.970 96 Q CA 0.898 56.503 55.803 -0.330 0.000 0.876 96 Q CB 0.247 28.914 28.738 -0.119 0.000 0.935 96 Q HN 0.589 nan 8.270 nan 0.000 0.455 97 N N 0.679 119.244 118.700 -0.226 0.000 2.275 97 N HA -0.004 4.736 4.740 -0.001 0.000 0.236 97 N C -0.900 174.530 175.510 -0.134 0.000 1.154 97 N CA 0.127 53.098 53.050 -0.131 0.000 0.866 97 N CB 0.824 39.287 38.487 -0.040 0.000 1.093 97 N HN 0.064 nan 8.380 nan 0.000 0.515 98 D N 0.672 120.941 120.400 -0.218 0.000 2.723 98 D HA -0.145 4.495 4.640 -0.001 0.000 0.236 98 D C -0.766 175.492 176.300 -0.070 0.000 1.138 98 D CA 0.424 54.323 54.000 -0.168 0.000 0.676 98 D CB -1.153 39.566 40.800 -0.134 0.000 1.069 98 D HN -0.037 nan 8.370 nan 0.000 0.430 99 V N 1.488 121.379 119.914 -0.038 0.000 2.432 99 V HA 0.196 4.316 4.120 -0.001 0.000 0.271 99 V C 1.474 177.644 176.094 0.127 0.000 1.046 99 V CA -0.139 62.185 62.300 0.040 0.000 0.945 99 V CB 1.530 33.382 31.823 0.049 0.000 0.992 99 V HN 0.199 nan 8.190 nan 0.000 0.471 100 N N 3.624 122.377 118.700 0.089 0.000 2.388 100 N HA 0.098 4.838 4.740 -0.001 0.000 0.176 100 N C 0.368 175.957 175.510 0.132 0.000 1.062 100 N CA 0.503 53.597 53.050 0.074 0.000 0.895 100 N CB 0.419 38.882 38.487 -0.040 0.000 1.018 100 N HN 0.609 nan 8.380 nan 0.000 0.456 101 K N 0.725 121.185 120.400 0.102 0.000 2.274 101 K HA 0.415 4.735 4.320 -0.001 0.000 0.262 101 K C -1.464 175.103 176.600 -0.054 0.000 0.961 101 K CA -0.595 55.703 56.287 0.018 0.000 0.833 101 K CB 2.398 34.854 32.500 -0.074 0.000 1.102 101 K HN 0.015 nan 8.250 nan 0.000 0.436 102 L N 3.346 124.503 121.223 -0.110 0.000 2.472 102 L HA 0.479 4.819 4.340 -0.001 0.000 0.260 102 L C -2.031 174.699 176.870 -0.234 0.000 0.963 102 L CA -1.096 53.584 54.840 -0.267 0.000 0.829 102 L CB 1.798 43.529 42.059 -0.547 0.000 1.348 102 L HN 0.533 nan 8.230 nan 0.000 0.408 103 L N 3.767 124.824 121.223 -0.276 0.000 2.298 103 L HA 0.515 4.855 4.340 -0.001 0.000 0.284 103 L C -1.212 175.639 176.870 -0.031 0.000 1.013 103 L CA 0.001 54.741 54.840 -0.166 0.000 0.824 103 L CB 1.249 43.151 42.059 -0.262 0.000 1.221 103 L HN 0.532 nan 8.230 nan 0.000 0.418 104 F N 5.297 125.193 119.950 -0.091 0.000 2.385 104 F HA 0.589 5.115 4.527 -0.001 0.000 0.336 104 F C -0.923 174.862 175.800 -0.025 0.000 1.100 104 F CA -0.495 57.467 58.000 -0.064 0.000 1.116 104 F CB 1.063 40.032 39.000 -0.052 0.000 1.166 104 F HN 0.269 nan 8.300 nan 0.000 0.511 105 L N 5.696 126.404 121.223 -0.859 0.000 2.280 105 L HA 0.525 4.865 4.340 -0.001 0.000 0.287 105 L C 0.506 177.007 176.870 -0.615 0.000 1.023 105 L CA -0.127 54.399 54.840 -0.523 0.000 0.819 105 L CB 0.783 42.609 42.059 -0.388 0.000 1.212 105 L HN 0.800 nan 8.230 nan 0.000 0.420 106 G N 1.393 110.059 108.800 -0.223 0.000 3.227 106 G HA2 0.632 4.591 3.960 -0.001 0.000 0.171 106 G HA3 0.632 4.591 3.960 -0.001 0.000 0.171 106 G C -0.713 174.140 174.900 -0.078 0.000 1.463 106 G CA 0.155 45.185 45.100 -0.117 0.000 1.016 106 G HN 0.609 nan 8.290 nan 0.000 0.594 107 S N -2.210 113.458 115.700 -0.053 0.000 2.579 107 S HA 0.316 4.786 4.470 -0.001 0.000 0.290 107 S C 1.041 175.640 174.600 -0.001 0.000 1.123 107 S CA 0.665 58.871 58.200 0.011 0.000 0.894 107 S CB 0.932 64.190 63.200 0.097 0.000 1.095 107 S HN 1.343 nan 8.310 nan 0.000 0.450 108 S N 2.069 117.815 115.700 0.077 0.000 2.380 108 S HA -0.205 4.265 4.470 -0.001 0.000 0.229 108 S C 2.179 176.868 174.600 0.149 0.000 1.043 108 S CA 1.778 60.086 58.200 0.180 0.000 1.038 108 S CB -2.002 61.279 63.200 0.135 0.000 0.872 108 S HN 1.709 nan 8.310 nan 0.000 0.456 109 C N 0.482 119.836 119.300 0.090 0.000 2.496 109 C HA 0.391 4.851 4.460 -0.001 0.000 0.294 109 C C 1.887 176.901 174.990 0.040 0.000 1.490 109 C CA -0.602 58.466 59.018 0.084 0.000 1.672 109 C CB -2.169 25.627 27.740 0.093 0.000 1.580 109 C HN 0.597 nan 8.230 nan 0.000 0.598 110 I N -1.683 118.846 120.570 -0.069 0.000 3.783 110 I HA 0.144 4.314 4.170 -0.001 0.000 0.310 110 I C 0.678 176.675 176.117 -0.199 0.000 1.274 110 I CA 0.053 61.249 61.300 -0.173 0.000 1.294 110 I CB -0.117 37.687 38.000 -0.327 0.000 1.051 110 I HN 0.266 nan 8.210 nan 0.000 0.435 111 Y N 1.937 122.235 120.300 -0.004 0.000 2.314 111 Y HA 0.197 4.747 4.550 -0.000 0.000 0.334 111 Y C -1.847 174.054 175.900 0.001 0.000 1.266 111 Y CA -2.556 55.543 58.100 -0.002 0.000 1.391 111 Y CB -0.532 37.931 38.460 0.005 0.000 1.306 111 Y HN -0.096 nan 8.280 nan 0.000 0.558 112 P HA -0.005 nan 4.420 nan 0.000 0.269 112 P C 0.578 177.927 177.300 0.082 0.000 1.217 112 P CA -0.133 63.029 63.100 0.103 0.000 0.783 112 P CB 0.727 32.477 31.700 0.083 0.000 0.898 113 K N 0.941 121.372 120.400 0.052 0.000 2.032 113 K HA -0.121 4.199 4.320 -0.001 0.000 0.209 113 K C 0.888 177.504 176.600 0.027 0.000 1.048 113 K CA 1.576 57.885 56.287 0.037 0.000 0.927 113 K CB -0.363 32.153 32.500 0.025 0.000 0.712 113 K HN 0.417 nan 8.250 nan 0.000 0.441 114 L N 0.862 122.099 121.223 0.023 0.000 3.034 114 L HA 0.278 4.617 4.340 -0.001 0.000 0.245 114 L C 0.147 177.021 176.870 0.007 0.000 1.295 114 L CA -0.740 54.107 54.840 0.011 0.000 1.068 114 L CB 0.678 42.742 42.059 0.008 0.000 1.426 114 L HN -0.022 nan 8.230 nan 0.000 0.531 115 A N 1.060 123.886 122.820 0.011 0.000 2.547 115 A HA 0.087 4.407 4.320 -0.001 0.000 0.233 115 A C 0.574 178.135 177.584 -0.038 0.000 1.067 115 A CA 0.025 52.054 52.037 -0.012 0.000 0.763 115 A CB 0.179 19.161 19.000 -0.030 0.000 1.007 115 A HN 0.493 nan 8.150 nan 0.000 0.506 116 K N 1.670 122.042 120.400 -0.048 0.000 2.350 116 K HA 0.190 4.510 4.320 -0.001 0.000 0.279 116 K C -0.446 176.108 176.600 -0.076 0.000 1.027 116 K CA -0.154 56.103 56.287 -0.050 0.000 0.969 116 K CB 0.487 32.962 32.500 -0.042 0.000 0.954 116 K HN 0.648 nan 8.250 nan 0.000 0.474 117 Q N 3.839 123.600 119.800 -0.064 0.000 2.230 117 Q HA 0.365 4.704 4.340 -0.001 0.000 0.253 117 Q C -2.098 173.865 176.000 -0.062 0.000 0.919 117 Q CA -2.077 53.681 55.803 -0.074 0.000 0.908 117 Q CB 1.149 29.852 28.738 -0.058 0.000 1.245 117 Q HN 0.679 nan 8.270 nan 0.000 0.437 118 P HA 0.207 nan 4.420 nan 0.000 0.274 118 P C -0.619 176.599 177.300 -0.136 0.000 1.231 118 P CA -0.207 62.836 63.100 -0.095 0.000 0.790 118 P CB 0.625 32.278 31.700 -0.079 0.000 0.951 119 M N 1.415 120.890 119.600 -0.208 0.000 2.156 119 M HA 0.381 4.860 4.480 -0.001 0.000 0.345 119 M C 0.630 176.735 176.300 -0.325 0.000 1.398 119 M CA -0.280 54.818 55.300 -0.336 0.000 1.148 119 M CB 0.661 32.908 32.600 -0.589 0.000 1.663 119 M HN 0.372 nan 8.290 nan 0.000 0.464 120 A N 2.848 125.536 122.820 -0.221 0.000 2.272 120 A HA 0.275 4.595 4.320 -0.001 0.000 0.275 120 A C 0.810 178.337 177.584 -0.095 0.000 1.096 120 A CA -0.513 51.441 52.037 -0.139 0.000 0.822 120 A CB 0.441 19.388 19.000 -0.088 0.000 1.088 120 A HN 0.874 nan 8.150 nan 0.000 0.495 121 E N 0.222 120.416 120.200 -0.009 0.000 2.209 121 E HA -0.156 4.194 4.350 -0.001 0.000 0.196 121 E C 2.020 178.757 176.600 0.229 0.000 0.993 121 E CA 1.819 58.290 56.400 0.119 0.000 0.819 121 E CB -0.145 29.352 29.700 -0.338 0.000 0.745 121 E HN 0.748 nan 8.360 nan 0.000 0.477 122 S N 0.292 116.041 115.700 0.081 0.000 2.603 122 S HA -0.037 4.433 4.470 -0.001 0.000 0.229 122 S C 1.381 176.053 174.600 0.119 0.000 0.972 122 S CA 0.295 58.550 58.200 0.090 0.000 0.935 122 S CB 0.035 63.247 63.200 0.021 0.000 0.769 122 S HN 0.083 nan 8.310 nan 0.000 0.536 123 E N 0.736 121.014 120.200 0.130 0.000 2.347 123 E HA 0.147 4.497 4.350 -0.001 0.000 0.196 123 E C 0.435 177.211 176.600 0.292 0.000 1.008 123 E CA -0.046 56.429 56.400 0.126 0.000 0.852 123 E CB -0.371 29.291 29.700 -0.063 0.000 0.783 123 E HN 0.472 nan 8.360 nan 0.000 0.505 124 L N 0.805 122.272 121.223 0.407 0.000 2.490 124 L HA -0.091 4.248 4.340 -0.001 0.000 0.274 124 L C 0.983 177.923 176.870 0.117 0.000 1.201 124 L CA 0.632 55.609 54.840 0.229 0.000 0.869 124 L CB 0.096 42.201 42.059 0.078 0.000 1.123 124 L HN 0.171 nan 8.230 nan 0.000 0.484 125 L N 2.428 123.687 121.223 0.059 0.000 4.884 125 L HA -0.328 4.012 4.340 -0.001 0.000 0.430 125 L C 1.206 178.104 176.870 0.046 0.000 1.087 125 L CA 0.678 55.538 54.840 0.034 0.000 1.033 125 L CB -1.047 41.021 42.059 0.014 0.000 2.030 125 L HN 0.754 nan 8.230 nan 0.000 0.762 126 Q N -0.025 119.816 119.800 0.069 0.000 2.482 126 Q HA 0.264 4.603 4.340 -0.001 0.000 0.209 126 Q C 1.131 177.155 176.000 0.040 0.000 0.961 126 Q CA 1.091 56.925 55.803 0.052 0.000 0.945 126 Q CB 0.716 29.487 28.738 0.055 0.000 1.012 126 Q HN 0.680 nan 8.270 nan 0.000 0.515 127 G N -0.694 108.130 108.800 0.041 0.000 2.320 127 G HA2 0.074 4.033 3.960 -0.001 0.000 0.296 127 G HA3 0.074 4.033 3.960 -0.001 0.000 0.296 127 G C -1.056 173.862 174.900 0.030 0.000 1.306 127 G CA -0.890 44.229 45.100 0.031 0.000 0.836 127 G HN -0.126 nan 8.290 nan 0.000 0.517 128 T N 0.477 115.045 114.554 0.024 0.000 2.939 128 T HA 0.344 4.694 4.350 -0.001 0.000 0.319 128 T C 0.654 175.371 174.700 0.028 0.000 1.082 128 T CA 0.528 62.641 62.100 0.022 0.000 1.133 128 T CB 0.035 68.913 68.868 0.017 0.000 1.019 128 T HN 0.418 nan 8.240 nan 0.000 0.548 129 L N 1.841 123.078 121.223 0.024 0.000 2.387 129 L HA 0.463 4.803 4.340 -0.001 0.000 0.266 129 L C 0.542 177.427 176.870 0.025 0.000 1.059 129 L CA -1.039 53.818 54.840 0.027 0.000 0.801 129 L CB 0.974 43.045 42.059 0.021 0.000 1.223 129 L HN 0.544 nan 8.230 nan 0.000 0.456 130 E N 3.053 123.270 120.200 0.028 0.000 2.351 130 E HA 0.048 4.398 4.350 -0.001 0.000 0.266 130 E C -1.956 174.654 176.600 0.017 0.000 1.031 130 E CA -1.390 55.023 56.400 0.022 0.000 0.911 130 E CB 0.858 30.572 29.700 0.024 0.000 0.986 130 E HN 0.168 nan 8.360 nan 0.000 0.446 131 P HA -0.140 nan 4.420 nan 0.000 0.218 131 P C 0.831 178.132 177.300 0.001 0.000 1.148 131 P CA 1.192 64.297 63.100 0.008 0.000 0.822 131 P CB 0.156 31.859 31.700 0.005 0.000 0.784 132 T N -0.137 114.412 114.554 -0.008 0.000 2.788 132 T HA -0.121 4.228 4.350 -0.001 0.000 0.268 132 T C 1.427 176.100 174.700 -0.044 0.000 1.044 132 T CA 1.763 63.845 62.100 -0.031 0.000 1.139 132 T CB -0.831 68.016 68.868 -0.035 0.000 0.867 132 T HN 0.316 nan 8.240 nan 0.000 0.454 133 N N 0.230 118.926 118.700 -0.007 0.000 2.280 133 N HA 0.112 4.852 4.740 -0.001 0.000 0.192 133 N C 1.612 177.172 175.510 0.083 0.000 1.109 133 N CA -0.053 53.020 53.050 0.037 0.000 0.855 133 N CB 0.186 38.718 38.487 0.076 0.000 0.974 133 N HN 0.478 nan 8.380 nan 0.000 0.482 134 E N 1.824 122.053 120.200 0.049 0.000 2.065 134 E HA -0.192 4.158 4.350 -0.001 0.000 0.201 134 E C -0.837 175.804 176.600 0.069 0.000 1.016 134 E CA 1.595 58.024 56.400 0.049 0.000 0.818 134 E CB -0.372 29.348 29.700 0.033 0.000 0.749 134 E HN 0.212 nan 8.360 nan 0.000 0.453 135 P HA -0.158 nan 4.420 nan 0.000 0.215 135 P C 1.032 178.431 177.300 0.165 0.000 1.157 135 P CA 1.305 64.482 63.100 0.128 0.000 0.863 135 P CB -0.323 31.476 31.700 0.165 0.000 0.787 136 Y N 0.813 121.159 120.300 0.076 0.000 2.165 136 Y HA -0.200 4.350 4.550 -0.001 0.000 0.286 136 Y C 2.300 178.236 175.900 0.060 0.000 1.155 136 Y CA 1.631 59.793 58.100 0.103 0.000 1.164 136 Y CB -1.113 37.376 38.460 0.048 0.000 0.978 136 Y HN -0.133 nan 8.280 nan 0.000 0.513 137 A N 0.499 123.318 122.820 -0.001 0.000 1.902 137 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 137 A C 2.196 179.714 177.584 -0.111 0.000 1.181 137 A CA 1.816 53.792 52.037 -0.102 0.000 0.623 137 A CB -0.933 18.055 19.000 -0.020 0.000 0.818 137 A HN 0.475 nan 8.150 nan 0.000 0.443 138 I N 0.131 120.675 120.570 -0.045 0.000 2.163 138 I HA -0.274 3.896 4.170 -0.001 0.000 0.243 138 I C 2.986 179.072 176.117 -0.052 0.000 1.085 138 I CA 1.539 62.818 61.300 -0.035 0.000 1.347 138 I CB -1.666 36.336 38.000 0.003 0.000 1.044 138 I HN 0.374 nan 8.210 nan 0.000 0.408 139 A N 0.635 123.428 122.820 -0.046 0.000 1.917 139 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 139 A C 2.317 179.861 177.584 -0.066 0.000 1.182 139 A CA 1.651 53.662 52.037 -0.044 0.000 0.633 139 A CB -0.409 18.582 19.000 -0.016 0.000 0.819 139 A HN 0.227 nan 8.150 nan 0.000 0.448 140 K N -0.165 120.148 120.400 -0.146 0.000 2.002 140 K HA -0.024 4.296 4.320 -0.001 0.000 0.209 140 K C 1.831 178.410 176.600 -0.036 0.000 1.048 140 K CA 1.438 57.689 56.287 -0.061 0.000 0.930 140 K CB -0.756 31.605 32.500 -0.232 0.000 0.714 140 K HN 0.618 nan 8.250 nan 0.000 0.438 141 I N 1.084 121.588 120.570 -0.110 0.000 2.264 141 I HA -0.293 3.877 4.170 -0.001 0.000 0.248 141 I C 2.337 178.378 176.117 -0.127 0.000 1.111 141 I CA 1.260 62.483 61.300 -0.128 0.000 1.382 141 I CB -0.378 37.547 38.000 -0.124 0.000 1.060 141 I HN 0.052 nan 8.210 nan 0.000 0.418 142 A N 0.954 123.712 122.820 -0.103 0.000 1.940 142 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 142 A C 2.459 179.935 177.584 -0.181 0.000 1.176 142 A CA 1.927 53.904 52.037 -0.100 0.000 0.631 142 A CB -1.433 17.531 19.000 -0.060 0.000 0.814 142 A HN 0.470 nan 8.150 nan 0.000 0.446 143 G N -0.021 108.622 108.800 -0.262 0.000 2.440 143 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 143 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 143 G C 1.531 175.853 174.900 -0.963 0.000 1.154 143 G CA 1.155 45.851 45.100 -0.673 0.000 0.767 143 G HN 0.485 nan 8.290 nan 0.000 0.552 144 I N 0.170 120.355 120.570 -0.642 0.000 2.252 144 I HA -0.096 4.074 4.170 -0.001 0.000 0.245 144 I C 2.548 178.552 176.117 -0.188 0.000 1.102 144 I CA 0.887 61.958 61.300 -0.382 0.000 1.385 144 I CB -0.012 37.890 38.000 -0.163 0.000 1.064 144 I HN -0.015 nan 8.210 nan 0.000 0.414 145 K N 0.623 120.937 120.400 -0.143 0.000 2.217 145 K HA -0.012 4.308 4.320 -0.001 0.000 0.202 145 K C 2.024 178.612 176.600 -0.019 0.000 1.051 145 K CA 0.971 57.226 56.287 -0.055 0.000 0.952 145 K CB -0.421 32.051 32.500 -0.046 0.000 0.736 145 K HN 0.331 nan 8.250 nan 0.000 0.453 146 L N 0.077 121.265 121.223 -0.058 0.000 1.994 146 L HA -0.250 4.090 4.340 -0.001 0.000 0.208 146 L C 2.552 179.526 176.870 0.173 0.000 1.071 146 L CA 1.181 56.065 54.840 0.073 0.000 0.745 146 L CB -0.559 41.492 42.059 -0.014 0.000 0.892 146 L HN 0.132 nan 8.230 nan 0.000 0.431 147 C N 0.175 119.483 119.300 0.014 0.000 2.367 147 C HA -0.228 4.232 4.460 -0.001 0.000 0.276 147 C C 2.658 177.774 174.990 0.210 0.000 1.195 147 C CA 1.262 60.368 59.018 0.148 0.000 1.756 147 C CB -0.933 26.828 27.740 0.036 0.000 2.046 147 C HN 0.531 nan 8.230 nan 0.000 0.453 148 E N 0.311 120.594 120.200 0.139 0.000 2.160 148 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 148 E C 2.247 178.910 176.600 0.105 0.000 0.991 148 E CA 1.537 58.021 56.400 0.140 0.000 0.810 148 E CB -0.226 29.538 29.700 0.107 0.000 0.742 148 E HN 0.583 nan 8.360 nan 0.000 0.466 149 S N 0.073 115.833 115.700 0.101 0.000 2.368 149 S HA -0.129 4.340 4.470 -0.001 0.000 0.224 149 S C 1.672 176.242 174.600 -0.050 0.000 1.029 149 S CA 0.933 59.143 58.200 0.017 0.000 0.988 149 S CB -0.224 62.971 63.200 -0.009 0.000 0.838 149 S HN 0.300 nan 8.310 nan 0.000 0.462 150 Y N 2.185 122.490 120.300 0.010 0.000 2.220 150 Y HA -0.011 4.539 4.550 -0.001 0.000 0.291 150 Y C 2.227 178.077 175.900 -0.084 0.000 1.129 150 Y CA 0.790 58.897 58.100 0.012 0.000 1.161 150 Y CB -0.651 37.804 38.460 -0.008 0.000 0.997 150 Y HN 0.301 nan 8.280 nan 0.000 0.522 151 N N -0.324 118.406 118.700 0.050 0.000 2.069 151 N HA -0.206 4.534 4.740 -0.001 0.000 0.191 151 N C 1.884 177.401 175.510 0.011 0.000 1.031 151 N CA 1.272 54.323 53.050 0.001 0.000 0.852 151 N CB -0.161 38.392 38.487 0.110 0.000 1.018 151 N HN 0.284 nan 8.380 nan 0.000 0.423 152 R N 0.633 121.131 120.500 -0.003 0.000 2.066 152 R HA -0.131 4.209 4.340 -0.001 0.000 0.232 152 R C 2.335 178.557 176.300 -0.129 0.000 1.131 152 R CA 1.243 57.316 56.100 -0.044 0.000 0.955 152 R CB -0.160 30.115 30.300 -0.042 0.000 0.851 152 R HN 0.352 nan 8.270 nan 0.000 0.432 153 Q N -0.692 118.957 119.800 -0.252 0.000 2.123 153 Q HA -0.102 4.238 4.340 -0.001 0.000 0.196 153 Q C 0.684 176.368 176.000 -0.526 0.000 0.958 153 Q CA 1.243 56.761 55.803 -0.475 0.000 0.841 153 Q CB 0.311 28.556 28.738 -0.822 0.000 0.915 153 Q HN 0.368 nan 8.270 nan 0.000 0.455 154 Y N -1.312 118.891 120.300 -0.162 0.000 2.467 154 Y HA 0.373 4.923 4.550 -0.000 0.000 0.250 154 Y C 1.103 176.963 175.900 -0.068 0.000 1.155 154 Y CA 0.193 58.229 58.100 -0.106 0.000 1.249 154 Y CB 1.187 39.567 38.460 -0.133 0.000 1.146 154 Y HN 0.242 nan 8.280 nan 0.000 0.524 155 G N 1.016 109.833 108.800 0.029 0.000 2.176 155 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.252 155 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.252 155 G C 0.499 175.363 174.900 -0.061 0.000 1.024 155 G CA -0.169 44.938 45.100 0.012 0.000 0.755 155 G HN 0.097 nan 8.290 nan 0.000 0.507 156 R N -0.190 120.215 120.500 -0.158 0.000 2.652 156 R HA 0.426 4.766 4.340 -0.001 0.000 0.272 156 R C -0.232 175.840 176.300 -0.380 0.000 1.162 156 R CA -0.345 55.509 56.100 -0.410 0.000 1.199 156 R CB 0.231 29.918 30.300 -1.022 0.000 1.166 156 R HN 0.201 nan 8.270 nan 0.000 0.597 157 D N 0.626 120.791 120.400 -0.392 0.000 2.607 157 D HA 0.125 4.765 4.640 -0.001 0.000 0.318 157 D C -1.208 175.077 176.300 -0.025 0.000 1.212 157 D CA -0.262 53.563 54.000 -0.291 0.000 0.861 157 D CB -0.198 40.341 40.800 -0.434 0.000 1.064 157 D HN 0.190 nan 8.370 nan 0.000 0.500 158 Y N 1.512 121.699 120.300 -0.188 0.000 2.595 158 Y HA 0.436 4.986 4.550 -0.001 0.000 0.336 158 Y C 0.975 176.794 175.900 -0.135 0.000 0.996 158 Y CA -0.834 57.180 58.100 -0.143 0.000 1.260 158 Y CB 0.234 38.652 38.460 -0.069 0.000 1.108 158 Y HN -0.065 nan 8.280 nan 0.000 0.509 159 R N 0.774 121.231 120.500 -0.070 0.000 2.553 159 R HA 0.766 5.106 4.340 -0.001 0.000 0.263 159 R C -0.286 176.108 176.300 0.157 0.000 1.066 159 R CA -0.700 55.370 56.100 -0.049 0.000 1.135 159 R CB 1.123 31.207 30.300 -0.359 0.000 1.148 159 R HN 0.367 nan 8.270 nan 0.000 0.558 160 S N 0.081 115.953 115.700 0.286 0.000 2.540 160 S HA 0.486 4.955 4.470 -0.001 0.000 0.275 160 S C -1.311 173.446 174.600 0.262 0.000 1.123 160 S CA -0.860 57.524 58.200 0.306 0.000 0.907 160 S CB 2.037 65.461 63.200 0.373 0.000 1.081 160 S HN 0.425 nan 8.310 nan 0.000 0.476 161 V N 0.443 120.462 119.914 0.176 0.000 2.789 161 V HA 0.700 4.820 4.120 -0.001 0.000 0.311 161 V C -0.873 175.277 176.094 0.092 0.000 1.073 161 V CA -0.856 61.518 62.300 0.124 0.000 0.921 161 V CB 1.988 33.839 31.823 0.047 0.000 1.009 161 V HN 0.810 nan 8.190 nan 0.000 0.426 162 M N 5.733 125.402 119.600 0.115 0.000 2.060 162 M HA 0.450 4.930 4.480 -0.001 0.000 0.342 162 M C -2.799 173.548 176.300 0.077 0.000 1.031 162 M CA -1.682 53.675 55.300 0.094 0.000 0.981 162 M CB 1.579 34.288 32.600 0.181 0.000 1.376 162 M HN 0.522 nan 8.290 nan 0.000 0.397 163 P HA 0.114 nan 4.420 nan 0.000 0.275 163 P C 0.122 177.448 177.300 0.044 0.000 1.228 163 P CA 0.013 63.127 63.100 0.024 0.000 0.786 163 P CB 1.157 32.858 31.700 0.000 0.000 0.927 164 T N 1.525 116.097 114.554 0.030 0.000 2.833 164 T HA 0.107 4.457 4.350 -0.001 0.000 0.312 164 T C 0.646 175.353 174.700 0.012 0.000 1.085 164 T CA -0.543 61.561 62.100 0.007 0.000 0.955 164 T CB -0.369 68.477 68.868 -0.037 0.000 1.353 164 T HN 0.324 nan 8.240 nan 0.000 0.544 165 N N 1.768 120.448 118.700 -0.033 0.000 2.412 165 N HA 0.163 4.903 4.740 -0.001 0.000 0.258 165 N C -0.475 175.144 175.510 0.181 0.000 1.236 165 N CA 0.348 53.426 53.050 0.046 0.000 0.882 165 N CB 0.067 38.547 38.487 -0.013 0.000 1.066 165 N HN 0.420 nan 8.380 nan 0.000 0.465 166 L N 1.763 123.107 121.223 0.201 0.000 2.279 166 L HA 0.623 4.962 4.340 -0.001 0.000 0.262 166 L C -0.676 176.342 176.870 0.247 0.000 1.019 166 L CA -1.108 53.828 54.840 0.160 0.000 0.823 166 L CB 1.496 43.569 42.059 0.023 0.000 1.358 166 L HN 0.601 nan 8.230 nan 0.000 0.432 167 Y N -1.299 118.986 120.300 -0.025 0.000 2.677 167 Y HA 0.835 5.385 4.550 -0.001 0.000 0.334 167 Y C -0.450 175.299 175.900 -0.252 0.000 1.196 167 Y CA -0.434 57.613 58.100 -0.088 0.000 1.059 167 Y CB 1.264 39.716 38.460 -0.014 0.000 1.315 167 Y HN 0.814 nan 8.280 nan 0.000 0.455 168 G N -0.001 108.735 108.800 -0.105 0.000 2.340 168 G HA2 0.318 4.277 3.960 -0.001 0.000 0.282 168 G HA3 0.318 4.277 3.960 -0.001 0.000 0.282 168 G C -3.475 171.342 174.900 -0.137 0.000 1.312 168 G CA -0.999 43.932 45.100 -0.282 0.000 0.942 168 G HN 0.534 nan 8.290 nan 0.000 0.495 169 P HA 0.242 nan 4.420 nan 0.000 0.267 169 P C 0.050 176.869 177.300 -0.802 0.000 1.200 169 P CA 0.823 63.257 63.100 -1.110 0.000 0.772 169 P CB -0.002 30.986 31.700 -1.187 0.000 0.855 170 H N -2.264 116.084 119.070 -1.203 0.000 3.080 170 H HA -0.181 4.375 4.556 -0.001 0.000 0.254 170 H C 0.443 175.659 175.328 -0.186 0.000 1.179 170 H CA 0.735 56.541 56.048 -0.404 0.000 1.144 170 H CB -1.450 28.135 29.762 -0.295 0.000 1.261 170 H HN 0.502 nan 8.280 nan 0.000 0.333 171 D N 1.342 121.669 120.400 -0.123 0.000 2.414 171 D HA 0.049 4.689 4.640 -0.001 0.000 0.251 171 D C 0.745 176.860 176.300 -0.309 0.000 1.252 171 D CA -0.272 53.533 54.000 -0.324 0.000 0.999 171 D CB 0.463 40.882 40.800 -0.635 0.000 1.093 171 D HN 0.355 nan 8.370 nan 0.000 0.515 172 N N 1.604 120.068 118.700 -0.393 0.000 2.521 172 N HA 0.016 4.755 4.740 -0.001 0.000 0.236 172 N C -0.728 174.537 175.510 -0.409 0.000 1.067 172 N CA -0.357 52.479 53.050 -0.357 0.000 0.939 172 N CB -0.131 38.143 38.487 -0.355 0.000 1.201 172 N HN 0.167 nan 8.380 nan 0.000 0.511 173 F N 3.419 123.308 119.950 -0.101 0.000 2.659 173 F HA 0.189 4.716 4.527 -0.000 0.000 0.360 173 F C 0.455 176.422 175.800 0.278 0.000 1.218 173 F CA -0.171 57.876 58.000 0.079 0.000 1.317 173 F CB -0.340 38.803 39.000 0.238 0.000 1.697 173 F HN 0.367 nan 8.300 nan 0.000 0.637 174 H N 1.348 120.487 119.070 0.115 0.000 2.538 174 H HA 0.203 4.759 4.556 -0.001 0.000 0.353 174 H C -1.726 173.614 175.328 0.019 0.000 1.109 174 H CA -2.422 53.674 56.048 0.079 0.000 1.192 174 H CB 2.015 31.816 29.762 0.064 0.000 1.555 174 H HN -0.033 nan 8.280 nan 0.000 0.518 175 P HA -0.066 nan 4.420 nan 0.000 0.242 175 P C 0.656 177.968 177.300 0.020 0.000 1.197 175 P CA 0.584 63.690 63.100 0.011 0.000 0.765 175 P CB 0.242 31.915 31.700 -0.045 0.000 0.936 176 S N -1.561 114.189 115.700 0.084 0.000 2.470 176 S HA -0.030 4.440 4.470 -0.001 0.000 0.225 176 S C 1.141 175.790 174.600 0.081 0.000 1.006 176 S CA -0.032 58.218 58.200 0.084 0.000 0.934 176 S CB -0.852 62.424 63.200 0.126 0.000 0.778 176 S HN 0.174 nan 8.310 nan 0.000 0.517 177 N N 2.108 120.854 118.700 0.078 0.000 2.520 177 N HA 0.162 4.901 4.740 -0.001 0.000 0.273 177 N C 0.200 175.745 175.510 0.058 0.000 1.155 177 N CA 0.010 53.076 53.050 0.027 0.000 0.967 177 N CB 0.908 39.371 38.487 -0.039 0.000 1.092 177 N HN 0.052 nan 8.380 nan 0.000 0.457 178 S N 1.583 117.343 115.700 0.100 0.000 2.660 178 S HA -0.003 4.467 4.470 -0.001 0.000 0.223 178 S C -0.328 174.442 174.600 0.283 0.000 0.963 178 S CA 0.205 58.506 58.200 0.168 0.000 0.932 178 S CB -0.467 62.831 63.200 0.165 0.000 0.775 178 S HN 0.530 nan 8.310 nan 0.000 0.531 179 H N 0.193 119.252 119.070 -0.017 0.000 2.504 179 H HA 0.371 4.927 4.556 -0.000 0.000 0.322 179 H C 1.144 176.457 175.328 -0.026 0.000 1.055 179 H CA -1.182 54.860 56.048 -0.009 0.000 1.231 179 H CB 0.913 30.654 29.762 -0.035 0.000 1.417 179 H HN -0.147 nan 8.280 nan 0.000 0.472 180 V N 3.618 123.567 119.914 0.058 0.000 2.252 180 V HA -0.293 3.827 4.120 -0.001 0.000 0.249 180 V C 2.274 178.326 176.094 -0.071 0.000 1.056 180 V CA 1.918 64.215 62.300 -0.006 0.000 1.022 180 V CB -0.631 31.189 31.823 -0.005 0.000 0.641 180 V HN 0.721 nan 8.190 nan 0.000 0.445 181 I N 0.590 121.075 120.570 -0.142 0.000 2.099 181 I HA -0.165 4.005 4.170 -0.001 0.000 0.239 181 I C 0.090 176.166 176.117 -0.069 0.000 1.066 181 I CA 1.932 63.115 61.300 -0.194 0.000 1.324 181 I CB -1.638 36.157 38.000 -0.341 0.000 1.037 181 I HN 0.361 nan 8.210 nan 0.000 0.401 182 P HA -0.132 nan 4.420 nan 0.000 0.216 182 P C 1.449 178.740 177.300 -0.015 0.000 1.153 182 P CA 1.938 64.959 63.100 -0.131 0.000 0.844 182 P CB -0.068 31.364 31.700 -0.447 0.000 0.787 183 A N 0.285 123.089 122.820 -0.026 0.000 1.883 183 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 183 A C 2.406 179.959 177.584 -0.052 0.000 1.186 183 A CA 1.495 53.520 52.037 -0.021 0.000 0.624 183 A CB -1.618 17.370 19.000 -0.020 0.000 0.822 183 A HN 0.109 nan 8.150 nan 0.000 0.444 184 L N -1.016 120.185 121.223 -0.037 0.000 2.156 184 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 184 L C 2.553 179.467 176.870 0.073 0.000 1.095 184 L CA 0.661 55.506 54.840 0.008 0.000 0.770 184 L CB -0.433 41.684 42.059 0.097 0.000 0.914 184 L HN 0.376 nan 8.230 nan 0.000 0.439 185 L N -0.323 120.914 121.223 0.023 0.000 2.046 185 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 185 L C 2.826 179.632 176.870 -0.107 0.000 1.077 185 L CA 1.079 55.906 54.840 -0.022 0.000 0.747 185 L CB -0.303 41.782 42.059 0.044 0.000 0.896 185 L HN 0.220 nan 8.230 nan 0.000 0.432 186 R N 0.374 120.799 120.500 -0.124 0.000 2.066 186 R HA -0.129 4.211 4.340 -0.001 0.000 0.232 186 R C 2.329 178.594 176.300 -0.059 0.000 1.131 186 R CA 1.441 57.453 56.100 -0.148 0.000 0.955 186 R CB -0.221 30.057 30.300 -0.036 0.000 0.851 186 R HN 0.187 nan 8.270 nan 0.000 0.432 187 R N -0.835 119.577 120.500 -0.146 0.000 2.083 187 R HA -0.129 4.210 4.340 -0.001 0.000 0.237 187 R C 2.245 178.296 176.300 -0.415 0.000 1.137 187 R CA 1.866 57.780 56.100 -0.310 0.000 0.951 187 R CB -0.598 29.418 30.300 -0.474 0.000 0.851 187 R HN 0.222 nan 8.270 nan 0.000 0.434 188 F N -0.240 119.565 119.950 -0.241 0.000 2.234 188 F HA -0.148 4.378 4.527 -0.001 0.000 0.299 188 F C 2.470 178.139 175.800 -0.219 0.000 1.087 188 F CA 1.567 59.359 58.000 -0.347 0.000 1.340 188 F CB -0.616 38.192 39.000 -0.320 0.000 1.031 188 F HN 0.164 nan 8.300 nan 0.000 0.500 189 H N 0.378 119.427 119.070 -0.034 0.000 2.293 189 H HA -0.122 4.434 4.556 -0.001 0.000 0.300 189 H C 2.134 177.500 175.328 0.064 0.000 1.082 189 H CA 2.211 58.300 56.048 0.069 0.000 1.308 189 H CB -0.053 29.801 29.762 0.154 0.000 1.375 189 H HN 0.053 nan 8.280 nan 0.000 0.495 190 E N 0.375 120.587 120.200 0.022 0.000 2.051 190 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 190 E C 2.469 179.001 176.600 -0.114 0.000 0.991 190 E CA 0.986 57.356 56.400 -0.051 0.000 0.799 190 E CB -0.663 29.033 29.700 -0.007 0.000 0.748 190 E HN 0.622 nan 8.360 nan 0.000 0.449 191 A N 1.061 123.772 122.820 -0.182 0.000 1.902 191 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 191 A C 2.466 180.040 177.584 -0.017 0.000 1.181 191 A CA 2.097 54.021 52.037 -0.189 0.000 0.623 191 A CB -0.918 17.780 19.000 -0.503 0.000 0.818 191 A HN 0.234 nan 8.150 nan 0.000 0.443 192 T N 0.132 114.684 114.554 -0.004 0.000 2.788 192 T HA 0.011 4.360 4.350 -0.001 0.000 0.268 192 T C 2.161 176.895 174.700 0.055 0.000 1.044 192 T CA 1.459 63.667 62.100 0.179 0.000 1.139 192 T CB -0.355 68.613 68.868 0.167 0.000 0.867 192 T HN 0.591 nan 8.240 nan 0.000 0.454 193 A N 1.156 123.938 122.820 -0.064 0.000 1.969 193 A HA -0.057 4.263 4.320 -0.001 0.000 0.218 193 A C 2.012 179.583 177.584 -0.022 0.000 1.169 193 A CA 1.048 53.043 52.037 -0.070 0.000 0.635 193 A CB -0.385 18.524 19.000 -0.151 0.000 0.810 193 A HN 0.536 nan 8.150 nan 0.000 0.445 194 Q N -1.193 118.600 119.800 -0.012 0.000 2.320 194 Q HA 0.231 4.571 4.340 -0.001 0.000 0.201 194 Q C 0.671 176.687 176.000 0.026 0.000 0.910 194 Q CA 0.434 56.237 55.803 0.000 0.000 0.946 194 Q CB -0.445 28.285 28.738 -0.014 0.000 1.062 194 Q HN 0.883 nan 8.270 nan 0.000 0.503 195 N N 0.271 119.004 118.700 0.055 0.000 2.721 195 N HA -0.222 4.518 4.740 -0.001 0.000 0.249 195 N C 0.199 175.767 175.510 0.096 0.000 1.072 195 N CA 0.355 53.449 53.050 0.073 0.000 0.710 195 N CB -2.066 nan 38.487 nan 0.000 0.993 195 N HN 0.549 nan 8.380 nan 0.000 0.547 196 A N -0.395 122.507 122.820 0.136 0.000 2.546 196 A HA 0.480 4.799 4.320 -0.001 0.000 0.243 196 A C 0.034 177.742 177.584 0.206 0.000 1.063 196 A CA 0.029 52.140 52.037 0.124 0.000 0.757 196 A CB 0.283 nan 19.000 nan 0.000 0.991 196 A HN 0.479 nan 8.150 nan 0.000 0.503 197 P HA 0.059 nan 4.420 nan 0.000 0.227 197 P C -0.243 177.144 177.300 0.145 0.000 1.161 197 P CA 1.326 64.478 63.100 0.087 0.000 0.788 197 P CB 0.072 31.797 31.700 0.042 0.000 0.822 198 D N -2.567 117.939 120.400 0.177 0.000 2.615 198 D HA 0.330 4.969 4.640 -0.001 0.000 0.267 198 D C -1.434 174.910 176.300 0.073 0.000 1.236 198 D CA -1.075 53.047 54.000 0.205 0.000 0.839 198 D CB 1.063 41.923 40.800 0.100 0.000 1.380 198 D HN -0.297 nan 8.370 nan 0.000 0.433 199 V N 0.244 120.158 119.914 0.001 0.000 2.525 199 V HA 0.491 4.610 4.120 -0.001 0.000 0.299 199 V C -0.414 175.535 176.094 -0.243 0.000 1.034 199 V CA -0.829 61.305 62.300 -0.276 0.000 0.863 199 V CB 1.737 33.174 31.823 -0.643 0.000 0.999 199 V HN 0.584 nan 8.190 nan 0.000 0.423 200 V N 5.565 125.296 119.914 -0.305 0.000 2.427 200 V HA 0.514 4.633 4.120 -0.001 0.000 0.286 200 V C -0.182 175.638 176.094 -0.455 0.000 1.034 200 V CA -0.496 61.623 62.300 -0.303 0.000 0.893 200 V CB 1.924 33.621 31.823 -0.211 0.000 0.982 200 V HN 0.615 nan 8.190 nan 0.000 0.452 201 V N 3.880 123.506 119.914 -0.480 0.000 2.409 201 V HA 0.361 4.480 4.120 -0.001 0.000 0.291 201 V C -0.327 175.685 176.094 -0.137 0.000 1.020 201 V CA -0.902 61.110 62.300 -0.480 0.000 0.848 201 V CB 1.480 32.839 31.823 -0.773 0.000 0.990 201 V HN 0.896 nan 8.190 nan 0.000 0.430 202 W N 3.509 124.751 121.300 -0.095 0.000 2.231 202 W HA 0.456 5.116 4.660 -0.000 0.000 0.341 202 W C 1.043 177.628 176.519 0.110 0.000 1.298 202 W CA 0.915 58.262 57.345 0.004 0.000 1.266 202 W CB 0.597 30.063 29.460 0.009 0.000 1.172 202 W HN 1.042 nan 8.180 nan 0.000 0.568 203 G N 0.342 109.385 108.800 0.405 0.000 2.612 203 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.686 203 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.686 203 G C 0.467 175.620 174.900 0.422 0.000 1.274 203 G CA -0.287 45.018 45.100 0.343 0.000 0.849 203 G HN 0.857 nan 8.290 nan 0.000 0.595 204 S N -0.623 115.202 115.700 0.209 0.000 2.406 204 S HA 0.333 4.803 4.470 -0.001 0.000 0.228 204 S C 2.480 176.923 174.600 -0.263 0.000 1.020 204 S CA 1.968 60.204 58.200 0.060 0.000 0.965 204 S CB -0.130 63.073 63.200 0.005 0.000 0.798 204 S HN 2.941 nan 8.310 nan 0.000 0.488 205 G N 0.371 109.001 108.800 -0.283 0.000 2.176 205 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.253 205 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.253 205 G C 0.981 175.682 174.900 -0.331 0.000 0.979 205 G CA 1.062 45.729 45.100 -0.721 0.000 0.641 205 G HN 1.177 nan 8.290 nan 0.000 0.530 206 T N -1.724 112.722 114.554 -0.180 0.000 3.067 206 T HA 0.285 4.635 4.350 -0.001 0.000 0.261 206 T C -1.026 173.647 174.700 -0.045 0.000 1.110 206 T CA 0.586 62.623 62.100 -0.104 0.000 1.113 206 T CB -0.317 68.509 68.868 -0.070 0.000 0.917 206 T HN 0.392 nan 8.240 nan 0.000 0.499 207 P HA 0.308 nan 4.420 nan 0.000 0.271 207 P C -0.507 176.807 177.300 0.023 0.000 1.216 207 P CA -0.089 63.018 63.100 0.012 0.000 0.776 207 P CB 0.391 32.112 31.700 0.035 0.000 0.881 208 M N 3.712 123.319 119.600 0.012 0.000 2.144 208 M HA 0.347 4.826 4.480 -0.001 0.000 0.356 208 M C 0.424 176.717 176.300 -0.012 0.000 1.217 208 M CA -0.052 55.256 55.300 0.013 0.000 1.087 208 M CB 0.866 33.466 32.600 -0.000 0.000 1.609 208 M HN 0.178 nan 8.290 nan 0.000 0.467 209 R N 1.495 121.987 120.500 -0.013 0.000 2.836 209 R HA 0.531 4.871 4.340 -0.001 0.000 0.269 209 R C -1.171 174.906 176.300 -0.372 0.000 1.010 209 R CA -0.832 55.153 56.100 -0.190 0.000 0.930 209 R CB 1.758 31.934 30.300 -0.206 0.000 1.218 209 R HN 0.647 nan 8.270 nan 0.000 0.473 210 E N 1.101 120.911 120.200 -0.651 0.000 2.212 210 E HA 0.566 4.916 4.350 -0.001 0.000 0.268 210 E C -1.273 174.723 176.600 -1.005 0.000 0.902 210 E CA -0.430 55.627 56.400 -0.571 0.000 0.779 210 E CB 1.122 30.657 29.700 -0.276 0.000 1.172 210 E HN 0.243 nan 8.360 nan 0.000 0.409 211 F N 2.665 122.659 119.950 0.073 0.000 2.588 211 F HA 0.530 5.056 4.527 -0.000 0.000 0.310 211 F C -0.800 175.137 175.800 0.228 0.000 1.082 211 F CA -0.879 57.219 58.000 0.164 0.000 0.929 211 F CB 1.655 40.743 39.000 0.147 0.000 1.254 211 F HN 0.312 nan 8.300 nan 0.000 0.455 212 L N 2.314 123.792 121.223 0.425 0.000 2.464 212 L HA 0.438 4.778 4.340 -0.001 0.000 0.266 212 L C -0.802 176.042 176.870 -0.044 0.000 0.965 212 L CA -0.399 54.576 54.840 0.226 0.000 0.833 212 L CB 1.422 43.550 42.059 0.115 0.000 1.296 212 L HN 0.666 nan 8.230 nan 0.000 0.405 213 H N 3.573 122.478 119.070 -0.275 0.000 2.886 213 H HA 0.037 4.592 4.556 -0.001 0.000 0.329 213 H C 0.935 176.092 175.328 -0.286 0.000 1.044 213 H CA 1.063 56.714 56.048 -0.661 0.000 1.456 213 H CB 1.809 31.357 29.762 -0.357 0.000 1.464 213 H HN 0.673 nan 8.280 nan 0.000 0.573 214 V N 5.010 124.529 119.914 -0.659 0.000 2.660 214 V HA -0.236 3.884 4.120 -0.001 0.000 0.257 214 V C 1.289 177.376 176.094 -0.012 0.000 1.088 214 V CA 2.350 64.483 62.300 -0.278 0.000 1.106 214 V CB -0.188 31.441 31.823 -0.324 0.000 0.686 214 V HN 0.725 nan 8.190 nan 0.000 0.481 215 D N -0.532 120.044 120.400 0.294 0.000 2.234 215 D HA -0.088 4.551 4.640 -0.001 0.000 0.205 215 D C 1.845 178.274 176.300 0.215 0.000 0.962 215 D CA 1.020 55.167 54.000 0.245 0.000 0.855 215 D CB -0.135 40.815 40.800 0.250 0.000 0.951 215 D HN 0.485 nan 8.370 nan 0.000 0.500 216 D N -0.037 120.527 120.400 0.274 0.000 2.162 216 D HA -0.087 4.552 4.640 -0.001 0.000 0.203 216 D C 2.005 178.434 176.300 0.216 0.000 0.967 216 D CA 0.396 54.627 54.000 0.385 0.000 0.840 216 D CB -0.022 41.064 40.800 0.477 0.000 0.972 216 D HN 0.134 nan 8.370 nan 0.000 0.482 217 M N 1.188 120.842 119.600 0.089 0.000 2.117 217 M HA -0.072 4.408 4.480 -0.001 0.000 0.262 217 M C 1.874 178.124 176.300 -0.082 0.000 1.065 217 M CA 1.633 56.909 55.300 -0.039 0.000 1.114 217 M CB -0.457 32.116 32.600 -0.046 0.000 1.361 217 M HN -0.070 nan 8.290 nan 0.000 0.408 218 A N -0.026 122.776 122.820 -0.031 0.000 1.902 218 A HA 0.122 4.442 4.320 -0.001 0.000 0.217 218 A C 2.431 179.995 177.584 -0.034 0.000 1.181 218 A CA 2.042 54.048 52.037 -0.052 0.000 0.623 218 A CB -1.487 17.489 19.000 -0.040 0.000 0.818 218 A HN 0.704 nan 8.150 nan 0.000 0.443 219 A N -0.180 122.670 122.820 0.049 0.000 1.933 219 A HA 0.165 4.485 4.320 -0.001 0.000 0.218 219 A C 2.464 179.992 177.584 -0.094 0.000 1.175 219 A CA 2.033 54.148 52.037 0.130 0.000 0.628 219 A CB -0.903 18.344 19.000 0.411 0.000 0.814 219 A HN 1.030 nan 8.150 nan 0.000 0.444 220 A N -0.711 121.796 122.820 -0.521 0.000 1.930 220 A HA -0.009 4.311 4.320 -0.001 0.000 0.217 220 A C 2.422 179.733 177.584 -0.455 0.000 1.175 220 A CA 1.883 53.199 52.037 -1.201 0.000 0.627 220 A CB -0.724 17.319 19.000 -1.595 0.000 0.815 220 A HN 0.438 nan 8.150 nan 0.000 0.443 221 S N -0.043 115.529 115.700 -0.214 0.000 2.356 221 S HA -0.102 4.368 4.470 -0.001 0.000 0.223 221 S C 1.794 176.471 174.600 0.129 0.000 1.032 221 S CA 1.505 59.696 58.200 -0.015 0.000 1.005 221 S CB -0.462 62.755 63.200 0.029 0.000 0.867 221 S HN 0.552 nan 8.310 nan 0.000 0.449 222 I N 0.701 121.346 120.570 0.125 0.000 2.315 222 I HA -0.202 3.968 4.170 -0.001 0.000 0.248 222 I C 2.425 178.642 176.117 0.166 0.000 1.117 222 I CA 1.496 62.916 61.300 0.200 0.000 1.404 222 I CB -0.395 37.672 38.000 0.113 0.000 1.071 222 I HN 0.375 nan 8.210 nan 0.000 0.419 223 H N 0.596 119.686 119.070 0.034 0.000 2.321 223 H HA -0.127 4.428 4.556 -0.001 0.000 0.300 223 H C 2.178 177.544 175.328 0.062 0.000 1.087 223 H CA 1.954 58.046 56.048 0.073 0.000 1.319 223 H CB 0.040 29.853 29.762 0.085 0.000 1.379 223 H HN 0.021 nan 8.280 nan 0.000 0.501 224 V N 0.543 120.559 119.914 0.171 0.000 2.358 224 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 224 V C 2.592 178.703 176.094 0.029 0.000 1.047 224 V CA 1.853 64.235 62.300 0.136 0.000 1.035 224 V CB -0.619 31.284 31.823 0.132 0.000 0.658 224 V HN 0.507 nan 8.190 nan 0.000 0.452 225 M N 0.736 120.342 119.600 0.010 0.000 2.108 225 M HA -0.207 4.273 4.480 -0.001 0.000 0.261 225 M C 1.806 178.063 176.300 -0.073 0.000 1.066 225 M CA 1.930 57.178 55.300 -0.087 0.000 1.107 225 M CB -0.555 31.985 32.600 -0.101 0.000 1.356 225 M HN 0.381 nan 8.290 nan 0.000 0.406 226 E N -0.255 119.932 120.200 -0.021 0.000 2.489 226 E HA 0.069 4.419 4.350 -0.001 0.000 0.193 226 E C -0.186 176.387 176.600 -0.045 0.000 1.057 226 E CA -0.416 55.970 56.400 -0.023 0.000 0.866 226 E CB -0.012 29.699 29.700 0.019 0.000 0.916 226 E HN 0.279 nan 8.360 nan 0.000 0.500 227 L N 1.232 122.417 121.223 -0.064 0.000 2.482 227 L HA 0.024 4.364 4.340 -0.001 0.000 0.273 227 L C 0.474 177.365 176.870 0.036 0.000 1.228 227 L CA 0.298 55.122 54.840 -0.027 0.000 0.827 227 L CB 0.245 42.338 42.059 0.055 0.000 1.099 227 L HN -0.035 nan 8.230 nan 0.000 0.494 228 A N 0.802 123.663 122.820 0.067 0.000 2.425 228 A HA 0.134 4.454 4.320 -0.001 0.000 0.249 228 A C 1.118 178.810 177.584 0.180 0.000 1.084 228 A CA -0.098 52.001 52.037 0.103 0.000 0.781 228 A CB -0.175 18.878 19.000 0.087 0.000 1.019 228 A HN 0.863 nan 8.150 nan 0.000 0.490 229 H N 1.537 120.650 119.070 0.072 0.000 2.321 229 H HA -0.231 4.324 4.556 -0.000 0.000 0.295 229 H C 1.874 177.327 175.328 0.210 0.000 1.102 229 H CA 2.832 58.954 56.048 0.123 0.000 1.266 229 H CB 0.016 29.815 29.762 0.062 0.000 1.363 229 H HN 0.928 nan 8.280 nan 0.000 0.492 230 E N -0.662 119.595 120.200 0.095 0.000 2.085 230 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 230 E C 2.298 178.920 176.600 0.035 0.000 0.994 230 E CA 1.648 58.064 56.400 0.026 0.000 0.801 230 E CB -0.766 28.963 29.700 0.049 0.000 0.743 230 E HN 0.303 nan 8.360 nan 0.000 0.453 231 V N 0.011 119.976 119.914 0.085 0.000 2.427 231 V HA -0.182 3.938 4.120 -0.001 0.000 0.248 231 V C 2.079 178.244 176.094 0.118 0.000 1.051 231 V CA 1.732 64.086 62.300 0.089 0.000 1.048 231 V CB -0.784 31.104 31.823 0.108 0.000 0.666 231 V HN 0.459 nan 8.190 nan 0.000 0.456 232 W N 0.746 122.027 121.300 -0.031 0.000 2.358 232 W HA -0.141 4.519 4.660 -0.000 0.000 0.303 232 W C 2.086 178.561 176.519 -0.074 0.000 1.208 232 W CA 1.587 58.916 57.345 -0.027 0.000 1.274 232 W CB -0.242 29.224 29.460 0.009 0.000 1.138 232 W HN 0.157 nan 8.180 nan 0.000 0.515 233 L N 0.286 121.504 121.223 -0.008 0.000 2.046 233 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 233 L C 2.528 179.248 176.870 -0.251 0.000 1.077 233 L CA 1.931 56.628 54.840 -0.238 0.000 0.747 233 L CB -1.123 40.843 42.059 -0.156 0.000 0.896 233 L HN 0.038 nan 8.230 nan 0.000 0.432 234 E N 0.371 120.486 120.200 -0.142 0.000 2.171 234 E HA -0.222 4.128 4.350 -0.001 0.000 0.197 234 E C 1.312 177.826 176.600 -0.144 0.000 0.997 234 E CA 1.108 57.445 56.400 -0.105 0.000 0.810 234 E CB 0.107 29.779 29.700 -0.046 0.000 0.738 234 E HN 0.520 nan 8.360 nan 0.000 0.467 235 N N 0.200 118.779 118.700 -0.201 0.000 2.270 235 N HA 0.006 4.746 4.740 -0.001 0.000 0.198 235 N C -0.125 175.175 175.510 -0.350 0.000 1.117 235 N CA 0.620 53.540 53.050 -0.217 0.000 0.845 235 N CB 1.066 39.471 38.487 -0.136 0.000 0.980 235 N HN 0.178 nan 8.380 nan 0.000 0.486 236 T N -2.143 112.116 114.554 -0.492 0.000 2.716 236 T HA 0.566 4.915 4.350 -0.001 0.000 0.286 236 T C -0.921 173.546 174.700 -0.388 0.000 1.052 236 T CA -0.791 60.980 62.100 -0.549 0.000 1.024 236 T CB 2.135 70.371 68.868 -1.053 0.000 1.349 236 T HN -0.196 nan 8.240 nan 0.000 0.525 237 Q N 0.289 119.907 119.800 -0.303 0.000 2.394 237 Q HA 0.477 4.816 4.340 -0.001 0.000 0.273 237 Q C -2.292 173.626 176.000 -0.136 0.000 1.089 237 Q CA -2.221 53.472 55.803 -0.184 0.000 0.812 237 Q CB 2.264 30.936 28.738 -0.110 0.000 1.353 237 Q HN 0.311 nan 8.270 nan 0.000 0.438 238 P HA -0.111 nan 4.420 nan 0.000 0.220 238 P C 0.338 177.665 177.300 0.045 0.000 1.148 238 P CA 1.446 64.561 63.100 0.024 0.000 0.803 238 P CB 0.266 31.988 31.700 0.037 0.000 0.782 239 M N -1.811 117.799 119.600 0.016 0.000 2.419 239 M HA 0.162 4.641 4.480 -0.001 0.000 0.252 239 M C 0.419 176.749 176.300 0.050 0.000 1.143 239 M CA 0.291 55.611 55.300 0.034 0.000 0.985 239 M CB 0.665 33.275 32.600 0.018 0.000 1.489 239 M HN -0.137 nan 8.290 nan 0.000 0.484 240 L N 0.817 122.057 121.223 0.030 0.000 2.527 240 L HA 0.239 4.579 4.340 -0.001 0.000 0.261 240 L C 0.904 177.745 176.870 -0.049 0.000 1.534 240 L CA 0.219 55.078 54.840 0.031 0.000 0.757 240 L CB 0.733 42.777 42.059 -0.025 0.000 0.999 240 L HN 0.163 nan 8.230 nan 0.000 0.517 241 S N -1.449 114.297 115.700 0.076 0.000 2.501 241 S HA -0.025 4.444 4.470 -0.001 0.000 0.220 241 S C 0.839 175.521 174.600 0.136 0.000 0.997 241 S CA -0.009 58.224 58.200 0.055 0.000 0.919 241 S CB -0.323 63.052 63.200 0.291 0.000 0.778 241 S HN 0.747 nan 8.310 nan 0.000 0.523 242 H N 0.371 119.514 119.070 0.121 0.000 2.730 242 H HA 0.632 5.187 4.556 -0.001 0.000 0.376 242 H C -0.390 175.010 175.328 0.121 0.000 1.299 242 H CA -0.672 55.468 56.048 0.153 0.000 1.447 242 H CB 0.290 30.124 29.762 0.120 0.000 1.493 242 H HN 0.208 nan 8.280 nan 0.000 0.619 243 I N 1.665 122.343 120.570 0.179 0.000 2.500 243 I HA 0.114 4.284 4.170 -0.001 0.000 0.286 243 I C -0.733 175.455 176.117 0.119 0.000 1.063 243 I CA -1.006 60.344 61.300 0.083 0.000 1.062 243 I CB 1.536 39.607 38.000 0.119 0.000 1.223 243 I HN 0.642 nan 8.210 nan 0.000 0.435 244 N N 4.785 123.548 118.700 0.104 0.000 2.407 244 N HA 0.161 4.901 4.740 -0.001 0.000 0.250 244 N C -0.685 174.849 175.510 0.040 0.000 1.236 244 N CA 0.184 53.301 53.050 0.113 0.000 0.879 244 N CB 1.275 39.805 38.487 0.072 0.000 1.088 244 N HN 0.201 nan 8.380 nan 0.000 0.450 245 V N 0.704 120.638 119.914 0.034 0.000 2.483 245 V HA 0.854 4.974 4.120 -0.001 0.000 0.297 245 V C 0.646 176.753 176.094 0.022 0.000 1.027 245 V CA -0.358 61.937 62.300 -0.008 0.000 0.855 245 V CB 1.212 32.989 31.823 -0.077 0.000 0.995 245 V HN 0.898 nan 8.190 nan 0.000 0.424 246 G N 2.898 111.735 108.800 0.061 0.000 2.428 246 G HA2 0.408 4.368 3.960 -0.001 0.000 0.305 246 G HA3 0.408 4.368 3.960 -0.001 0.000 0.305 246 G C 0.401 175.323 174.900 0.036 0.000 1.260 246 G CA 0.454 45.577 45.100 0.039 0.000 0.853 246 G HN 0.666 nan 8.290 nan 0.000 0.480 247 T N -3.248 111.246 114.554 -0.099 0.000 3.023 247 T HA 0.406 4.756 4.350 -0.001 0.000 0.249 247 T C 1.978 176.694 174.700 0.026 0.000 1.050 247 T CA 1.466 63.446 62.100 -0.199 0.000 1.088 247 T CB 0.277 68.890 68.868 -0.426 0.000 0.946 247 T HN 2.616 nan 8.240 nan 0.000 0.480 248 G N 0.871 109.661 108.800 -0.017 0.000 2.153 248 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.252 248 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.252 248 G C -0.005 174.908 174.900 0.022 0.000 0.994 248 G CA 0.160 45.256 45.100 -0.007 0.000 0.698 248 G HN 0.773 nan 8.290 nan 0.000 0.521 249 V N 0.890 120.817 119.914 0.021 0.000 2.555 249 V HA 0.469 4.589 4.120 -0.001 0.000 0.302 249 V C -0.001 176.103 176.094 0.017 0.000 1.038 249 V CA -1.122 61.203 62.300 0.041 0.000 0.887 249 V CB 1.878 33.752 31.823 0.086 0.000 0.991 249 V HN 0.259 nan 8.190 nan 0.000 0.434 250 D N 1.946 122.358 120.400 0.020 0.000 2.312 250 D HA 0.492 5.131 4.640 -0.001 0.000 0.248 250 D C -0.489 175.844 176.300 0.056 0.000 1.086 250 D CA 0.097 54.105 54.000 0.014 0.000 0.948 250 D CB 1.960 42.765 40.800 0.009 0.000 1.162 250 D HN 0.755 nan 8.370 nan 0.000 0.446 251 C N 0.816 120.164 119.300 0.080 0.000 2.871 251 C HA 0.409 4.869 4.460 -0.001 0.000 0.378 251 C C 0.247 175.313 174.990 0.127 0.000 1.052 251 C CA -0.664 58.423 59.018 0.116 0.000 1.250 251 C CB 0.493 28.337 27.740 0.174 0.000 1.689 251 C HN 0.734 nan 8.230 nan 0.000 0.506 252 T N 3.094 117.692 114.554 0.074 0.000 2.856 252 T HA 0.265 4.615 4.350 -0.001 0.000 0.306 252 T C 1.352 176.104 174.700 0.087 0.000 1.062 252 T CA -0.360 61.772 62.100 0.053 0.000 1.083 252 T CB 0.436 69.295 68.868 -0.015 0.000 0.984 252 T HN 0.602 nan 8.240 nan 0.000 0.542 253 I N 0.739 121.364 120.570 0.090 0.000 2.286 253 I HA -0.070 4.099 4.170 -0.001 0.000 0.248 253 I C 2.657 178.878 176.117 0.172 0.000 1.115 253 I CA 1.141 62.538 61.300 0.160 0.000 1.392 253 I CB -1.482 36.655 38.000 0.228 0.000 1.065 253 I HN 0.832 nan 8.210 nan 0.000 0.418 254 R N 0.777 121.251 120.500 -0.042 0.000 2.080 254 R HA -0.241 4.099 4.340 -0.001 0.000 0.236 254 R C 2.118 178.457 176.300 0.064 0.000 1.137 254 R CA 2.205 58.264 56.100 -0.069 0.000 0.943 254 R CB -0.321 29.786 30.300 -0.322 0.000 0.846 254 R HN 0.218 nan 8.270 nan 0.000 0.431 255 D N 0.165 120.576 120.400 0.018 0.000 2.116 255 D HA -0.197 4.443 4.640 -0.001 0.000 0.193 255 D C 1.883 178.187 176.300 0.007 0.000 0.998 255 D CA 1.168 55.178 54.000 0.017 0.000 0.836 255 D CB -0.156 40.659 40.800 0.026 0.000 0.951 255 D HN 0.196 nan 8.370 nan 0.000 0.449 256 L N 0.521 121.753 121.223 0.015 0.000 1.989 256 L HA -0.088 4.251 4.340 -0.001 0.000 0.211 256 L C 2.208 179.032 176.870 -0.076 0.000 1.071 256 L CA 2.428 57.230 54.840 -0.064 0.000 0.749 256 L CB -1.059 40.937 42.059 -0.104 0.000 0.890 256 L HN 0.051 nan 8.230 nan 0.000 0.431 257 A N -1.192 121.648 122.820 0.033 0.000 1.908 257 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 257 A C 2.145 179.624 177.584 -0.175 0.000 1.181 257 A CA 1.751 53.797 52.037 0.016 0.000 0.627 257 A CB -0.583 18.570 19.000 0.256 0.000 0.818 257 A HN 0.649 nan 8.150 nan 0.000 0.445 258 Q N -0.684 119.081 119.800 -0.058 0.000 2.172 258 Q HA -0.086 4.254 4.340 -0.001 0.000 0.200 258 Q C 2.118 178.025 176.000 -0.155 0.000 0.964 258 Q CA 1.794 57.538 55.803 -0.099 0.000 0.855 258 Q CB -0.844 27.888 28.738 -0.009 0.000 0.918 258 Q HN 0.672 nan 8.270 nan 0.000 0.444 259 T N 1.703 116.180 114.554 -0.129 0.000 2.777 259 T HA -0.023 4.327 4.350 -0.001 0.000 0.266 259 T C 2.059 176.645 174.700 -0.190 0.000 1.040 259 T CA 0.689 62.715 62.100 -0.124 0.000 1.141 259 T CB -0.132 68.683 68.868 -0.089 0.000 0.868 259 T HN 0.169 nan 8.240 nan 0.000 0.444 260 I N 1.426 121.837 120.570 -0.265 0.000 2.226 260 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 260 I C 2.936 178.772 176.117 -0.468 0.000 1.100 260 I CA 1.082 62.184 61.300 -0.329 0.000 1.374 260 I CB -0.519 37.303 38.000 -0.295 0.000 1.057 260 I HN 0.193 nan 8.210 nan 0.000 0.413 261 A N 0.841 123.232 122.820 -0.714 0.000 1.892 261 A HA -0.319 4.001 4.320 -0.001 0.000 0.218 261 A C 2.395 179.831 177.584 -0.247 0.000 1.188 261 A CA 2.340 53.978 52.037 -0.665 0.000 0.631 261 A CB -0.656 18.016 19.000 -0.547 0.000 0.822 261 A HN 0.397 nan 8.150 nan 0.000 0.447 262 K N -0.518 119.768 120.400 -0.190 0.000 2.097 262 K HA -0.074 4.246 4.320 -0.001 0.000 0.206 262 K C 1.789 178.336 176.600 -0.087 0.000 1.049 262 K CA 1.470 57.696 56.287 -0.101 0.000 0.933 262 K CB -0.252 32.203 32.500 -0.076 0.000 0.717 262 K HN 0.226 nan 8.250 nan 0.000 0.442 263 V N 0.724 120.563 119.914 -0.125 0.000 2.407 263 V HA -0.192 3.928 4.120 -0.001 0.000 0.248 263 V C 2.090 178.095 176.094 -0.149 0.000 1.055 263 V CA 1.404 63.648 62.300 -0.094 0.000 1.049 263 V CB 0.053 31.819 31.823 -0.095 0.000 0.662 263 V HN 0.181 nan 8.190 nan 0.000 0.455 264 V N 0.045 119.794 119.914 -0.275 0.000 3.306 264 V HA 0.234 4.354 4.120 -0.001 0.000 0.264 264 V C 1.772 177.849 176.094 -0.029 0.000 1.149 264 V CA 1.239 63.321 62.300 -0.363 0.000 1.143 264 V CB -0.336 31.233 31.823 -0.424 0.000 0.767 264 V HN 0.766 nan 8.190 nan 0.000 0.476 265 G N -0.652 108.153 108.800 0.008 0.000 2.136 265 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.242 265 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.242 265 G C 0.018 174.974 174.900 0.094 0.000 0.989 265 G CA 0.157 45.291 45.100 0.056 0.000 0.682 265 G HN 0.496 nan 8.290 nan 0.000 0.522 266 Y N 1.294 121.570 120.300 -0.040 0.000 2.526 266 Y HA 0.444 4.994 4.550 -0.001 0.000 0.330 266 Y C 1.325 177.219 175.900 -0.009 0.000 1.156 266 Y CA 0.198 58.298 58.100 0.000 0.000 1.419 266 Y CB 0.656 39.151 38.460 0.058 0.000 1.250 266 Y HN 0.114 nan 8.280 nan 0.000 0.540 267 K N 4.228 124.316 120.400 -0.520 0.000 2.402 267 K HA 0.225 4.545 4.320 -0.001 0.000 0.204 267 K C 0.840 177.000 176.600 -0.732 0.000 1.056 267 K CA 0.246 56.249 56.287 -0.474 0.000 1.069 267 K CB 0.742 33.109 32.500 -0.221 0.000 0.888 267 K HN 0.876 nan 8.250 nan 0.000 0.546 268 G N 1.018 108.817 108.800 -1.669 0.000 2.489 268 G HA2 0.179 4.138 3.960 -0.001 0.000 0.271 268 G HA3 0.179 4.138 3.960 -0.001 0.000 0.271 268 G C -0.393 174.228 174.900 -0.465 0.000 1.427 268 G CA -0.456 44.042 45.100 -1.003 0.000 1.057 268 G HN 0.060 nan 8.290 nan 0.000 0.532 269 R N -0.980 119.524 120.500 0.006 0.000 2.393 269 R HA 0.412 4.752 4.340 -0.001 0.000 0.310 269 R C -0.926 175.547 176.300 0.289 0.000 0.968 269 R CA -0.513 55.659 56.100 0.120 0.000 0.867 269 R CB 1.891 32.237 30.300 0.077 0.000 1.124 269 R HN 0.210 nan 8.270 nan 0.000 0.450 270 V N 4.388 124.460 119.914 0.263 0.000 2.498 270 V HA 0.256 4.376 4.120 -0.001 0.000 0.279 270 V C 0.084 176.277 176.094 0.164 0.000 1.048 270 V CA -0.366 62.093 62.300 0.265 0.000 0.967 270 V CB 1.590 33.571 31.823 0.263 0.000 0.988 270 V HN 0.421 nan 8.190 nan 0.000 0.473 271 V N 5.447 125.392 119.914 0.051 0.000 2.656 271 V HA 0.514 4.634 4.120 -0.001 0.000 0.307 271 V C -0.854 175.181 176.094 -0.099 0.000 1.051 271 V CA -0.608 61.726 62.300 0.057 0.000 0.893 271 V CB 1.995 33.841 31.823 0.039 0.000 0.999 271 V HN 0.659 nan 8.190 nan 0.000 0.426 272 F N 2.448 122.453 119.950 0.091 0.000 2.415 272 F HA 0.409 4.935 4.527 -0.000 0.000 0.348 272 F C 0.432 176.307 175.800 0.126 0.000 1.119 272 F CA -0.545 57.519 58.000 0.107 0.000 1.069 272 F CB 1.372 40.428 39.000 0.093 0.000 1.124 272 F HN 0.433 nan 8.300 nan 0.000 0.472 273 D N 3.450 124.018 120.400 0.281 0.000 2.468 273 D HA 0.261 4.901 4.640 -0.001 0.000 0.218 273 D C 0.732 177.168 176.300 0.227 0.000 1.155 273 D CA 0.018 54.179 54.000 0.268 0.000 0.924 273 D CB 1.175 42.204 40.800 0.381 0.000 1.029 273 D HN 0.625 nan 8.370 nan 0.000 0.515 274 A N 2.652 125.579 122.820 0.178 0.000 2.239 274 A HA -0.075 4.245 4.320 -0.001 0.000 0.209 274 A C 1.963 179.584 177.584 0.061 0.000 1.171 274 A CA 0.865 52.979 52.037 0.129 0.000 0.768 274 A CB -0.325 18.736 19.000 0.102 0.000 0.790 274 A HN 0.514 nan 8.150 nan 0.000 0.478 275 S N -0.397 115.327 115.700 0.039 0.000 2.555 275 S HA 0.026 4.496 4.470 -0.001 0.000 0.230 275 S C 0.622 175.170 174.600 -0.086 0.000 0.978 275 S CA 0.163 58.349 58.200 -0.023 0.000 0.934 275 S CB -0.086 63.094 63.200 -0.034 0.000 0.766 275 S HN 0.325 nan 8.310 nan 0.000 0.533 276 K N 3.048 123.399 120.400 -0.082 0.000 2.156 276 K HA 0.477 4.797 4.320 -0.001 0.000 0.271 276 K C -2.780 173.794 176.600 -0.042 0.000 0.995 276 K CA -2.806 53.385 56.287 -0.160 0.000 0.890 276 K CB 0.596 32.913 32.500 -0.304 0.000 1.073 276 K HN 0.156 nan 8.250 nan 0.000 0.454 277 P HA 0.070 nan 4.420 nan 0.000 0.269 277 P C -0.638 176.677 177.300 0.026 0.000 1.215 277 P CA 0.020 63.111 63.100 -0.016 0.000 0.780 277 P CB 0.758 32.438 31.700 -0.033 0.000 0.898 278 D N 0.010 120.429 120.400 0.032 0.000 2.385 278 D HA 0.427 5.067 4.640 -0.001 0.000 0.254 278 D C 0.932 177.253 176.300 0.035 0.000 1.053 278 D CA -0.272 53.758 54.000 0.051 0.000 0.992 278 D CB 1.403 42.230 40.800 0.045 0.000 1.145 278 D HN 0.406 nan 8.370 nan 0.000 0.523 279 G N -0.804 108.020 108.800 0.040 0.000 2.714 279 G HA2 0.380 4.340 3.960 -0.001 0.000 0.197 279 G HA3 0.380 4.340 3.960 -0.001 0.000 0.197 279 G C -0.062 174.848 174.900 0.018 0.000 1.449 279 G CA -0.286 44.830 45.100 0.027 0.000 1.065 279 G HN 0.469 nan 8.290 nan 0.000 0.575 280 T N -0.882 113.679 114.554 0.012 0.000 2.802 280 T HA 0.297 4.646 4.350 -0.001 0.000 0.305 280 T C -1.605 173.097 174.700 0.004 0.000 1.053 280 T CA -0.696 61.407 62.100 0.005 0.000 1.058 280 T CB 1.390 70.258 68.868 0.000 0.000 0.988 280 T HN 0.163 nan 8.240 nan 0.000 0.539 281 P HA 0.108 nan 4.420 nan 0.000 0.222 281 P C 0.391 177.686 177.300 -0.008 0.000 1.153 281 P CA 0.766 63.864 63.100 -0.003 0.000 0.798 281 P CB 0.261 31.957 31.700 -0.007 0.000 0.796 282 R N -0.652 119.839 120.500 -0.014 0.000 2.548 282 R HA 0.509 4.849 4.340 -0.001 0.000 0.280 282 R C -1.338 174.940 176.300 -0.037 0.000 1.061 282 R CA -0.655 55.430 56.100 -0.025 0.000 0.915 282 R CB 1.481 31.766 30.300 -0.025 0.000 1.210 282 R HN -0.302 nan 8.270 nan 0.000 0.442 283 K N 5.559 125.927 120.400 -0.054 0.000 2.652 283 K HA 0.442 4.762 4.320 -0.001 0.000 0.249 283 K C -1.829 174.710 176.600 -0.102 0.000 0.986 283 K CA -0.611 55.634 56.287 -0.070 0.000 0.867 283 K CB 1.101 33.562 32.500 -0.065 0.000 1.201 283 K HN 0.550 nan 8.250 nan 0.000 0.450 284 L N 1.417 122.581 121.223 -0.099 0.000 2.724 284 L HA 0.534 4.874 4.340 -0.001 0.000 0.258 284 L C -1.719 175.083 176.870 -0.112 0.000 0.967 284 L CA -1.230 53.546 54.840 -0.107 0.000 0.891 284 L CB 1.173 43.174 42.059 -0.096 0.000 1.456 284 L HN 0.353 nan 8.230 nan 0.000 0.416 285 L N 1.741 122.904 121.223 -0.099 0.000 2.371 285 L HA 0.340 4.679 4.340 -0.001 0.000 0.272 285 L C -0.146 176.663 176.870 -0.103 0.000 1.124 285 L CA -0.145 54.632 54.840 -0.105 0.000 0.816 285 L CB 0.795 42.827 42.059 -0.046 0.000 1.129 285 L HN 0.645 nan 8.230 nan 0.000 0.448 286 D N 2.287 122.614 120.400 -0.121 0.000 2.316 286 D HA 0.160 4.800 4.640 -0.001 0.000 0.245 286 D C 0.313 176.539 176.300 -0.124 0.000 1.171 286 D CA -0.332 53.603 54.000 -0.109 0.000 0.856 286 D CB 1.682 42.419 40.800 -0.105 0.000 1.090 286 D HN 0.282 nan 8.370 nan 0.000 0.476 287 V N 1.690 121.496 119.914 -0.180 0.000 3.099 287 V HA 0.158 4.278 4.120 -0.001 0.000 0.356 287 V C 1.509 177.364 176.094 -0.399 0.000 1.364 287 V CA -0.238 61.895 62.300 -0.279 0.000 1.229 287 V CB -0.243 31.385 31.823 -0.326 0.000 1.227 287 V HN 0.398 nan 8.190 nan 0.000 0.493 288 T N 0.696 115.119 114.554 -0.218 0.000 2.665 288 T HA -0.208 4.142 4.350 -0.001 0.000 0.268 288 T C 1.986 176.636 174.700 -0.082 0.000 1.035 288 T CA 2.476 64.504 62.100 -0.120 0.000 1.151 288 T CB -0.270 68.568 68.868 -0.050 0.000 0.862 288 T HN 0.539 nan 8.240 nan 0.000 0.438 289 R N 0.244 120.694 120.500 -0.084 0.000 2.094 289 R HA -0.072 4.268 4.340 -0.001 0.000 0.239 289 R C 2.517 178.809 176.300 -0.014 0.000 1.137 289 R CA 1.351 57.419 56.100 -0.053 0.000 0.943 289 R CB -0.728 29.526 30.300 -0.076 0.000 0.850 289 R HN 0.347 nan 8.270 nan 0.000 0.433 290 L N 0.183 121.378 121.223 -0.047 0.000 2.012 290 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 290 L C 2.331 179.248 176.870 0.079 0.000 1.073 290 L CA 1.762 56.618 54.840 0.028 0.000 0.748 290 L CB -0.462 41.596 42.059 -0.003 0.000 0.891 290 L HN 0.351 nan 8.230 nan 0.000 0.431 291 H N -0.197 118.770 119.070 -0.173 0.000 2.387 291 H HA -0.180 4.376 4.556 -0.001 0.000 0.299 291 H C 2.277 177.565 175.328 -0.067 0.000 1.090 291 H CA 1.315 57.094 56.048 -0.447 0.000 1.332 291 H CB -0.263 29.205 29.762 -0.490 0.000 1.386 291 H HN 0.456 nan 8.280 nan 0.000 0.516 292 Q N -0.129 119.754 119.800 0.139 0.000 2.170 292 Q HA -0.058 4.281 4.340 -0.001 0.000 0.203 292 Q C 1.843 177.937 176.000 0.156 0.000 0.976 292 Q CA 0.724 56.608 55.803 0.136 0.000 0.858 292 Q CB 0.034 28.820 28.738 0.079 0.000 0.907 292 Q HN 0.398 nan 8.270 nan 0.000 0.433 293 L N -0.824 120.506 121.223 0.177 0.000 2.599 293 L HA 0.131 4.470 4.340 -0.001 0.000 0.230 293 L C 0.739 177.846 176.870 0.395 0.000 1.141 293 L CA 0.231 55.226 54.840 0.259 0.000 0.877 293 L CB 0.078 42.304 42.059 0.279 0.000 1.009 293 L HN 0.347 nan 8.230 nan 0.000 0.447 294 G N -0.306 108.678 108.800 0.306 0.000 2.303 294 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.260 294 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.260 294 G C -0.727 174.313 174.900 0.233 0.000 1.106 294 G CA -0.185 45.113 45.100 0.331 0.000 0.900 294 G HN 0.382 nan 8.290 nan 0.000 0.495 295 W N 0.051 121.272 121.300 -0.132 0.000 2.957 295 W HA 0.730 5.390 4.660 -0.001 0.000 0.336 295 W C -1.345 175.074 176.519 -0.167 0.000 1.087 295 W CA -1.343 55.853 57.345 -0.249 0.000 1.235 295 W CB 1.344 30.410 29.460 -0.656 0.000 1.399 295 W HN 0.133 nan 8.180 nan 0.000 0.480 296 Y N 5.573 125.343 120.300 -0.883 0.000 2.421 296 Y HA 0.206 4.756 4.550 -0.001 0.000 0.339 296 Y C 0.733 175.882 175.900 -1.253 0.000 0.996 296 Y CA -1.191 56.481 58.100 -0.713 0.000 1.046 296 Y CB 1.190 39.293 38.460 -0.596 0.000 1.226 296 Y HN 0.423 nan 8.280 nan 0.000 0.445 297 H N 1.392 120.038 119.070 -0.706 0.000 2.852 297 H HA 0.144 4.700 4.556 -0.001 0.000 0.362 297 H C -0.454 174.732 175.328 -0.238 0.000 1.122 297 H CA 0.456 56.226 56.048 -0.463 0.000 1.419 297 H CB 1.202 31.034 29.762 0.116 0.000 1.401 297 H HN 0.900 nan 8.280 nan 0.000 0.609 298 E N 1.689 121.808 120.200 -0.134 0.000 2.413 298 E HA 0.212 4.562 4.350 -0.001 0.000 0.203 298 E C 0.180 176.776 176.600 -0.007 0.000 0.957 298 E CA -0.054 56.265 56.400 -0.135 0.000 0.950 298 E CB 0.648 30.290 29.700 -0.096 0.000 0.957 298 E HN 0.540 nan 8.360 nan 0.000 0.497 299 I N 2.650 123.300 120.570 0.133 0.000 2.315 299 I HA 0.057 4.226 4.170 -0.001 0.000 0.291 299 I C 0.426 176.682 176.117 0.231 0.000 1.006 299 I CA -0.581 60.795 61.300 0.127 0.000 1.265 299 I CB 1.329 39.353 38.000 0.041 0.000 1.387 299 I HN -0.052 nan 8.210 nan 0.000 0.475 300 S N 5.575 121.374 115.700 0.165 0.000 2.579 300 S HA 0.086 4.555 4.470 -0.001 0.000 0.275 300 S C 0.924 175.660 174.600 0.226 0.000 1.345 300 S CA -0.752 57.561 58.200 0.189 0.000 1.031 300 S CB 1.318 64.589 63.200 0.118 0.000 0.892 300 S HN 0.621 nan 8.310 nan 0.000 0.529 301 L N 1.071 122.431 121.223 0.228 0.000 2.012 301 L HA -0.082 4.258 4.340 -0.001 0.000 0.210 301 L C 2.519 179.485 176.870 0.161 0.000 1.073 301 L CA 2.443 57.419 54.840 0.227 0.000 0.748 301 L CB -1.209 40.934 42.059 0.140 0.000 0.891 301 L HN 0.984 nan 8.230 nan 0.000 0.431 302 E N -0.231 120.035 120.200 0.111 0.000 2.038 302 E HA -0.232 4.118 4.350 -0.001 0.000 0.195 302 E C 2.089 178.752 176.600 0.105 0.000 1.000 302 E CA 1.852 58.298 56.400 0.077 0.000 0.803 302 E CB -0.492 29.242 29.700 0.057 0.000 0.750 302 E HN 0.564 nan 8.360 nan 0.000 0.448 303 A N 0.283 123.170 122.820 0.111 0.000 1.883 303 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 303 A C 2.533 180.205 177.584 0.146 0.000 1.186 303 A CA 1.995 54.095 52.037 0.104 0.000 0.624 303 A CB -1.549 17.494 19.000 0.072 0.000 0.822 303 A HN 0.458 nan 8.150 nan 0.000 0.444 304 G N -0.294 108.633 108.800 0.212 0.000 2.440 304 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.218 304 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.218 304 G C 1.562 176.766 174.900 0.507 0.000 1.154 304 G CA 1.099 46.416 45.100 0.361 0.000 0.767 304 G HN 0.437 nan 8.290 nan 0.000 0.552 305 L N 0.568 121.998 121.223 0.346 0.000 2.093 305 L HA -0.016 4.324 4.340 -0.001 0.000 0.208 305 L C 3.417 180.438 176.870 0.252 0.000 1.085 305 L CA 0.877 55.857 54.840 0.235 0.000 0.755 305 L CB -0.420 41.652 42.059 0.021 0.000 0.904 305 L HN 0.303 nan 8.230 nan 0.000 0.435 306 A N 0.407 123.351 122.820 0.207 0.000 1.865 306 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 306 A C 2.551 180.284 177.584 0.249 0.000 1.191 306 A CA 2.376 54.541 52.037 0.213 0.000 0.623 306 A CB -0.905 18.185 19.000 0.151 0.000 0.826 306 A HN 0.515 nan 8.150 nan 0.000 0.444 307 S N -1.278 114.556 115.700 0.225 0.000 2.402 307 S HA -0.127 4.343 4.470 -0.001 0.000 0.229 307 S C 1.818 176.600 174.600 0.304 0.000 1.021 307 S CA 1.905 60.236 58.200 0.218 0.000 0.974 307 S CB -1.075 62.221 63.200 0.160 0.000 0.800 307 S HN 0.489 nan 8.310 nan 0.000 0.484 308 T N 0.912 115.698 114.554 0.386 0.000 2.777 308 T HA -0.032 4.317 4.350 -0.001 0.000 0.266 308 T C 1.438 176.378 174.700 0.401 0.000 1.040 308 T CA 1.381 63.748 62.100 0.446 0.000 1.141 308 T CB -0.596 68.605 68.868 0.554 0.000 0.868 308 T HN 0.556 nan 8.240 nan 0.000 0.444 309 Y N 2.074 122.505 120.300 0.219 0.000 2.224 309 Y HA -0.163 4.387 4.550 -0.000 0.000 0.289 309 Y C 2.586 178.588 175.900 0.170 0.000 1.146 309 Y CA 1.410 59.603 58.100 0.155 0.000 1.182 309 Y CB -0.551 37.982 38.460 0.121 0.000 0.983 309 Y HN 0.088 nan 8.280 nan 0.000 0.524 310 Q N -0.697 119.121 119.800 0.030 0.000 2.124 310 Q HA -0.216 4.123 4.340 -0.001 0.000 0.202 310 Q C 2.071 178.022 176.000 -0.082 0.000 0.977 310 Q CA 2.157 57.907 55.803 -0.089 0.000 0.850 310 Q CB -0.879 27.873 28.738 0.023 0.000 0.901 310 Q HN 0.651 nan 8.270 nan 0.000 0.429 311 W N -0.354 120.894 121.300 -0.087 0.000 2.355 311 W HA -0.219 4.441 4.660 -0.000 0.000 0.309 311 W C 1.819 178.195 176.519 -0.237 0.000 1.206 311 W CA 1.754 59.027 57.345 -0.120 0.000 1.284 311 W CB -0.641 28.794 29.460 -0.042 0.000 1.145 311 W HN 0.273 nan 8.180 nan 0.000 0.502 312 F N 0.749 120.547 119.950 -0.252 0.000 2.126 312 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 312 F C 1.976 177.434 175.800 -0.569 0.000 1.096 312 F CA 2.177 59.833 58.000 -0.572 0.000 1.255 312 F CB -0.759 37.800 39.000 -0.735 0.000 0.997 312 F HN -0.144 nan 8.300 nan 0.000 0.479 313 L N 0.156 121.000 121.223 -0.631 0.000 2.017 313 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 313 L C 2.164 178.683 176.870 -0.585 0.000 1.073 313 L CA 1.802 56.255 54.840 -0.646 0.000 0.745 313 L CB -0.850 40.925 42.059 -0.473 0.000 0.894 313 L HN 0.171 nan 8.230 nan 0.000 0.432 314 E N -0.090 119.786 120.200 -0.540 0.000 2.516 314 E HA -0.115 4.234 4.350 -0.001 0.000 0.199 314 E C 0.179 176.391 176.600 -0.646 0.000 1.069 314 E CA 0.430 56.525 56.400 -0.508 0.000 0.876 314 E CB 0.004 29.455 29.700 -0.415 0.000 0.843 314 E HN 0.492 nan 8.360 nan 0.000 0.530 315 N N 0.146 118.342 118.700 -0.839 0.000 2.390 315 N HA 0.029 4.769 4.740 -0.001 0.000 0.259 315 N C -0.970 174.146 175.510 -0.655 0.000 1.395 315 N CA -0.137 52.433 53.050 -0.801 0.000 0.852 315 N CB 0.767 38.494 38.487 -1.268 0.000 1.371 315 N HN 0.084 nan 8.380 nan 0.000 0.491 316 Q N 0.000 119.382 119.800 -0.697 0.000 2.315 316 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 316 Q CA 0.000 55.444 55.803 -0.599 0.000 1.022 316 Q CB 0.000 28.157 28.738 -0.968 0.000 1.108 316 Q HN 0.000 nan 8.270 nan 0.000 0.481