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 1ouy_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.628 176.600 0.047 0.000 1.382 4 E CA 0.000 56.421 56.400 0.035 0.000 0.976 4 E CB 0.000 29.712 29.700 0.020 0.000 0.812 5 R N 0.103 120.649 120.500 0.076 0.000 2.774 5 R HA 0.554 4.893 4.340 -0.002 0.000 0.269 5 R C -1.745 174.618 176.300 0.104 0.000 1.068 5 R CA -1.023 55.149 56.100 0.119 0.000 1.180 5 R CB -0.421 29.991 30.300 0.187 0.000 1.077 5 R HN -0.070 nan 8.270 nan 0.000 0.513 6 P HA 0.134 nan 4.420 nan 0.000 0.306 6 P C -0.741 176.603 177.300 0.072 0.000 1.301 6 P CA -0.303 62.776 63.100 -0.036 0.000 0.744 6 P CB 0.351 31.887 31.700 -0.273 0.000 1.400 7 T N 0.075 114.618 114.554 -0.018 0.000 2.809 7 T HA 0.515 4.864 4.350 -0.002 0.000 0.284 7 T C -0.690 174.067 174.700 0.096 0.000 0.992 7 T CA -0.145 62.028 62.100 0.122 0.000 0.957 7 T CB -0.037 68.865 68.868 0.056 0.000 0.942 7 T HN 0.011 nan 8.240 nan 0.000 0.439 8 F N 2.951 122.922 119.950 0.035 0.000 2.377 8 F HA 0.622 5.148 4.527 -0.001 0.000 0.328 8 F C 0.056 175.954 175.800 0.163 0.000 1.094 8 F CA -1.277 56.755 58.000 0.054 0.000 1.093 8 F CB 0.803 39.796 39.000 -0.012 0.000 1.214 8 F HN 0.546 nan 8.300 nan 0.000 0.518 9 Y N -0.732 119.664 120.300 0.161 0.000 2.442 9 Y HA 0.750 5.299 4.550 -0.002 0.000 0.344 9 Y C -0.830 175.158 175.900 0.147 0.000 0.976 9 Y CA -1.900 56.273 58.100 0.121 0.000 1.040 9 Y CB 1.046 39.545 38.460 0.066 0.000 1.228 9 Y HN 0.514 nan 8.280 nan 0.000 0.451 10 R N 2.672 123.250 120.500 0.131 0.000 2.500 10 R HA 0.522 4.861 4.340 -0.002 0.000 0.277 10 R C -1.045 175.305 176.300 0.083 0.000 1.026 10 R CA -0.931 55.210 56.100 0.070 0.000 1.058 10 R CB 1.519 31.883 30.300 0.107 0.000 1.078 10 R HN 0.900 nan 8.270 nan 0.000 0.509 11 Q N 1.215 121.063 119.800 0.080 0.000 2.378 11 Q HA 0.057 4.396 4.340 -0.002 0.000 0.262 11 Q C -1.685 174.389 176.000 0.124 0.000 0.978 11 Q CA -0.425 55.437 55.803 0.098 0.000 0.918 11 Q CB 2.046 30.826 28.738 0.069 0.000 1.415 11 Q HN 0.668 nan 8.270 nan 0.000 0.409 12 E N 5.302 125.563 120.200 0.102 0.000 1.932 12 E HA 0.063 4.412 4.350 -0.002 0.000 0.275 12 E C 0.188 176.828 176.600 0.066 0.000 1.159 12 E CA -0.223 56.241 56.400 0.107 0.000 0.905 12 E CB 0.497 30.244 29.700 0.079 0.000 1.059 12 E HN 0.569 nan 8.360 nan 0.000 0.400 13 L N 3.502 124.761 121.223 0.060 0.000 1.984 13 L HA 0.085 4.424 4.340 -0.002 0.000 0.207 13 L C 0.395 177.254 176.870 -0.020 0.000 1.111 13 L CA 1.395 56.183 54.840 -0.085 0.000 0.770 13 L CB -0.694 41.101 42.059 -0.440 0.000 0.900 13 L HN 0.469 nan 8.230 nan 0.000 0.441 14 N N -0.880 117.848 118.700 0.046 0.000 2.573 14 N HA 0.394 5.133 4.740 -0.002 0.000 0.262 14 N C 0.339 175.909 175.510 0.099 0.000 1.029 14 N CA 0.724 53.810 53.050 0.061 0.000 0.882 14 N CB 1.118 39.628 38.487 0.038 0.000 1.204 14 N HN 0.266 nan 8.380 nan 0.000 0.519 15 K N -0.538 119.901 120.400 0.065 0.000 3.580 15 K HA -0.227 4.091 4.320 -0.002 0.000 0.288 15 K C 0.743 177.380 176.600 0.063 0.000 1.160 15 K CA 2.282 58.598 56.287 0.048 0.000 1.053 15 K CB -2.372 30.141 32.500 0.023 0.000 1.362 15 K HN 0.627 nan 8.250 nan 0.000 0.436 16 T N -1.614 113.014 114.554 0.124 0.000 2.907 16 T HA 0.739 5.088 4.350 -0.002 0.000 0.290 16 T C -0.914 173.922 174.700 0.226 0.000 1.066 16 T CA -0.134 62.042 62.100 0.128 0.000 1.012 16 T CB 1.165 70.079 68.868 0.077 0.000 1.184 16 T HN 0.601 nan 8.240 nan 0.000 0.522 17 I N 3.189 123.865 120.570 0.177 0.000 2.310 17 I HA 0.302 4.471 4.170 -0.002 0.000 0.287 17 I C -0.696 175.596 176.117 0.291 0.000 1.073 17 I CA -0.711 60.720 61.300 0.219 0.000 1.216 17 I CB 0.502 38.581 38.000 0.131 0.000 1.415 17 I HN 0.581 nan 8.210 nan 0.000 0.480 18 W N 5.234 126.597 121.300 0.105 0.000 2.308 18 W HA 0.185 4.844 4.660 -0.001 0.000 0.324 18 W C 0.688 177.244 176.519 0.062 0.000 1.387 18 W CA -0.193 57.261 57.345 0.181 0.000 1.250 18 W CB 0.237 29.780 29.460 0.138 0.000 1.257 18 W HN 0.398 nan 8.180 nan 0.000 0.554 19 E N 3.411 123.755 120.200 0.239 0.000 2.207 19 E HA 0.428 4.777 4.350 -0.002 0.000 0.250 19 E C -1.084 175.528 176.600 0.020 0.000 0.890 19 E CA -0.492 55.971 56.400 0.106 0.000 0.749 19 E CB 0.791 30.591 29.700 0.166 0.000 1.193 19 E HN 0.329 nan 8.360 nan 0.000 0.423 20 V N 1.309 121.147 119.914 -0.126 0.000 3.074 20 V HA 0.742 4.861 4.120 -0.002 0.000 0.314 20 V C -2.765 173.006 176.094 -0.538 0.000 1.117 20 V CA -2.850 59.266 62.300 -0.307 0.000 1.014 20 V CB 1.648 33.414 31.823 -0.094 0.000 1.057 20 V HN 0.470 nan 8.190 nan 0.000 0.438 21 P HA 0.222 nan 4.420 nan 0.000 0.269 21 P C 0.567 177.722 177.300 -0.243 0.000 1.215 21 P CA 0.114 62.680 63.100 -0.891 0.000 0.780 21 P CB 0.477 31.573 31.700 -1.008 0.000 0.898 22 E N 2.002 122.112 120.200 -0.151 0.000 2.130 22 E HA -0.283 4.066 4.350 -0.002 0.000 0.196 22 E C 1.880 178.387 176.600 -0.155 0.000 0.998 22 E CA 1.100 57.455 56.400 -0.076 0.000 0.806 22 E CB -0.230 29.383 29.700 -0.146 0.000 0.738 22 E HN 0.487 nan 8.360 nan 0.000 0.459 23 R N 0.544 120.841 120.500 -0.338 0.000 2.185 23 R HA -0.171 4.168 4.340 -0.002 0.000 0.247 23 R C 0.121 176.153 176.300 -0.448 0.000 1.159 23 R CA 1.107 56.930 56.100 -0.462 0.000 0.988 23 R CB -0.623 29.265 30.300 -0.687 0.000 0.871 23 R HN 0.109 nan 8.270 nan 0.000 0.458 24 Y N 2.008 122.289 120.300 -0.032 0.000 2.367 24 Y HA 0.334 4.883 4.550 -0.002 0.000 0.342 24 Y C 0.364 176.364 175.900 0.165 0.000 0.979 24 Y CA -0.757 57.368 58.100 0.042 0.000 1.161 24 Y CB 0.917 39.401 38.460 0.040 0.000 1.155 24 Y HN 0.012 nan 8.280 nan 0.000 0.503 25 Q N 1.247 121.222 119.800 0.291 0.000 2.495 25 Q HA 0.346 4.685 4.340 -0.002 0.000 0.283 25 Q C -0.128 176.012 176.000 0.233 0.000 1.097 25 Q CA -1.005 54.952 55.803 0.256 0.000 0.836 25 Q CB 1.266 30.111 28.738 0.178 0.000 1.426 25 Q HN 0.681 nan 8.270 nan 0.000 0.459 26 N N 0.117 118.917 118.700 0.166 0.000 2.714 26 N HA -0.201 4.538 4.740 -0.002 0.000 0.252 26 N C -0.922 174.634 175.510 0.078 0.000 1.014 26 N CA 0.477 53.590 53.050 0.105 0.000 0.735 26 N CB -1.521 37.016 38.487 0.084 0.000 0.924 26 N HN 0.325 nan 8.380 nan 0.000 0.540 27 L N 0.475 121.734 121.223 0.060 0.000 2.410 27 L HA 0.209 4.548 4.340 -0.002 0.000 0.273 27 L C 0.924 177.734 176.870 -0.100 0.000 1.152 27 L CA 0.337 55.151 54.840 -0.044 0.000 0.855 27 L CB 0.956 42.938 42.059 -0.128 0.000 1.129 27 L HN 0.329 nan 8.230 nan 0.000 0.463 28 S N 2.764 118.394 115.700 -0.117 0.000 2.536 28 S HA 0.760 5.229 4.470 -0.002 0.000 0.287 28 S C -2.797 171.715 174.600 -0.147 0.000 1.101 28 S CA -1.819 56.314 58.200 -0.111 0.000 0.950 28 S CB 1.851 65.020 63.200 -0.051 0.000 1.056 28 S HN 0.239 nan 8.310 nan 0.000 0.481 29 P HA 0.175 nan 4.420 nan 0.000 0.267 29 P C 0.060 177.327 177.300 -0.054 0.000 1.200 29 P CA -0.249 62.780 63.100 -0.118 0.000 0.772 29 P CB 0.615 32.268 31.700 -0.079 0.000 0.855 30 V N 0.620 120.523 119.914 -0.018 0.000 3.408 30 V HA 0.483 4.602 4.120 -0.002 0.000 0.263 30 V C 0.535 176.660 176.094 0.052 0.000 1.503 30 V CA 0.547 62.857 62.300 0.017 0.000 1.046 30 V CB 0.413 32.253 31.823 0.028 0.000 0.851 30 V HN 0.859 nan 8.190 nan 0.000 0.435 31 G N -0.396 108.449 108.800 0.076 0.000 2.368 31 G HA2 0.426 4.385 3.960 -0.002 0.000 0.301 31 G HA3 0.426 4.385 3.960 -0.002 0.000 0.301 31 G C -1.109 173.880 174.900 0.148 0.000 1.640 31 G CA -0.019 45.148 45.100 0.112 0.000 0.941 31 G HN 0.024 nan 8.290 nan 0.000 0.695 32 S N -1.151 114.595 115.700 0.076 0.000 2.715 32 S HA 1.035 5.504 4.470 -0.002 0.000 0.307 32 S C 0.427 174.883 174.600 -0.240 0.000 1.119 32 S CA 0.031 58.186 58.200 -0.074 0.000 0.937 32 S CB 1.953 65.116 63.200 -0.060 0.000 1.150 32 S HN 2.172 nan 8.310 nan 0.000 0.521 33 G N -0.565 107.867 108.800 -0.615 0.000 2.322 33 G HA2 0.513 4.472 3.960 -0.002 0.000 0.295 33 G HA3 0.513 4.472 3.960 -0.002 0.000 0.295 33 G C 0.271 174.795 174.900 -0.627 0.000 1.369 33 G CA -0.035 44.708 45.100 -0.594 0.000 0.821 33 G HN 0.808 nan 8.290 nan 0.000 0.536 34 A N -0.892 121.759 122.820 -0.281 0.000 2.024 34 A HA 0.040 4.359 4.320 -0.002 0.000 0.220 34 A C 2.050 179.537 177.584 -0.162 0.000 1.164 34 A CA 2.654 54.595 52.037 -0.161 0.000 0.643 34 A CB -1.046 17.937 19.000 -0.028 0.000 0.806 34 A HN 1.499 nan 8.150 nan 0.000 0.451 35 Y N -2.184 118.080 120.300 -0.060 0.000 2.242 35 Y HA 0.337 4.886 4.550 -0.002 0.000 0.291 35 Y C 1.327 177.161 175.900 -0.109 0.000 1.137 35 Y CA 0.386 58.439 58.100 -0.079 0.000 1.181 35 Y CB -0.713 37.703 38.460 -0.073 0.000 0.989 35 Y HN 0.461 nan 8.280 nan 0.000 0.527 36 G N -0.832 107.606 108.800 -0.603 0.000 2.553 36 G HA2 0.334 4.293 3.960 -0.002 0.000 0.106 36 G HA3 0.334 4.293 3.960 -0.002 0.000 0.106 36 G C -1.263 173.399 174.900 -0.397 0.000 1.126 36 G CA -0.288 44.590 45.100 -0.370 0.000 1.075 36 G HN 0.290 nan 8.290 nan 0.000 0.472 37 S N -1.211 114.450 115.700 -0.066 0.000 2.541 37 S HA 0.742 5.211 4.470 -0.002 0.000 0.271 37 S C -1.058 173.821 174.600 0.465 0.000 1.133 37 S CA -0.483 57.836 58.200 0.198 0.000 0.876 37 S CB 2.213 65.647 63.200 0.391 0.000 1.105 37 S HN 1.129 nan 8.310 nan 0.000 0.470 38 V N 1.342 121.518 119.914 0.435 0.000 2.656 38 V HA 0.601 4.720 4.120 -0.002 0.000 0.307 38 V C -0.541 175.652 176.094 0.165 0.000 1.051 38 V CA -0.520 62.008 62.300 0.380 0.000 0.893 38 V CB 1.559 33.535 31.823 0.256 0.000 0.999 38 V HN 1.063 nan 8.190 nan 0.000 0.426 39 C N 2.940 122.273 119.300 0.054 0.000 2.779 39 C HA 0.936 5.395 4.460 -0.002 0.000 0.314 39 C C 0.497 175.445 174.990 -0.070 0.000 1.231 39 C CA -0.609 58.275 59.018 -0.224 0.000 1.652 39 C CB 1.689 28.975 27.740 -0.756 0.000 2.198 39 C HN 1.032 nan 8.230 nan 0.000 0.483 40 A N 1.318 124.096 122.820 -0.069 0.000 2.320 40 A HA 1.000 5.319 4.320 -0.002 0.000 0.334 40 A C -0.355 177.235 177.584 0.010 0.000 1.147 40 A CA 0.125 52.160 52.037 -0.002 0.000 0.820 40 A CB 1.021 20.028 19.000 0.012 0.000 1.218 40 A HN 1.755 nan 8.150 nan 0.000 0.482 41 A N 0.043 122.906 122.820 0.071 0.000 2.564 41 A HA 0.682 5.001 4.320 -0.002 0.000 0.291 41 A C -1.782 175.945 177.584 0.239 0.000 1.102 41 A CA -0.432 51.689 52.037 0.139 0.000 0.660 41 A CB 0.542 19.620 19.000 0.130 0.000 1.283 41 A HN 1.718 nan 8.150 nan 0.000 0.430 42 F N 1.256 121.277 119.950 0.119 0.000 2.449 42 F HA 0.589 5.115 4.527 -0.002 0.000 0.342 42 F C -0.502 175.394 175.800 0.160 0.000 1.127 42 F CA -0.922 57.144 58.000 0.109 0.000 0.975 42 F CB 1.537 40.575 39.000 0.063 0.000 1.146 42 F HN 0.540 nan 8.300 nan 0.000 0.444 43 D N 4.055 124.190 120.400 -0.441 0.000 2.441 43 D HA 0.108 4.747 4.640 -0.002 0.000 0.221 43 D C 1.284 177.099 176.300 -0.809 0.000 1.156 43 D CA 0.153 53.925 54.000 -0.378 0.000 0.896 43 D CB 0.964 41.721 40.800 -0.073 0.000 1.028 43 D HN 0.666 nan 8.370 nan 0.000 0.509 44 T N 1.161 115.317 114.554 -0.663 0.000 2.849 44 T HA -0.248 4.101 4.350 -0.002 0.000 0.270 44 T C 1.670 176.190 174.700 -0.299 0.000 1.066 44 T CA 1.091 62.922 62.100 -0.447 0.000 1.130 44 T CB -0.116 68.674 68.868 -0.129 0.000 0.864 44 T HN 0.380 nan 8.240 nan 0.000 0.481 45 K N 1.182 121.400 120.400 -0.304 0.000 2.217 45 K HA -0.046 4.273 4.320 -0.002 0.000 0.202 45 K C 2.143 178.647 176.600 -0.161 0.000 1.051 45 K CA 1.515 57.678 56.287 -0.207 0.000 0.952 45 K CB -0.012 32.356 32.500 -0.220 0.000 0.736 45 K HN 0.652 nan 8.250 nan 0.000 0.453 46 T N -5.295 109.141 114.554 -0.196 0.000 2.959 46 T HA 0.236 4.585 4.350 -0.002 0.000 0.254 46 T C 1.184 175.815 174.700 -0.116 0.000 1.003 46 T CA 0.401 62.429 62.100 -0.121 0.000 0.950 46 T CB 0.862 69.680 68.868 -0.084 0.000 1.090 46 T HN 0.237 nan 8.240 nan 0.000 0.503 47 G N 1.637 110.283 108.800 -0.256 0.000 2.159 47 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.256 47 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.256 47 G C -0.083 174.816 174.900 -0.003 0.000 0.977 47 G CA 0.309 45.338 45.100 -0.118 0.000 0.652 47 G HN 0.649 nan 8.290 nan 0.000 0.531 48 L N 0.395 121.546 121.223 -0.120 0.000 2.399 48 L HA 0.613 4.952 4.340 -0.002 0.000 0.266 48 L C 0.842 177.751 176.870 0.064 0.000 1.114 48 L CA -1.149 53.704 54.840 0.023 0.000 0.804 48 L CB 0.732 42.795 42.059 0.006 0.000 1.146 48 L HN -0.039 nan 8.230 nan 0.000 0.451 49 R N 1.896 122.497 120.500 0.168 0.000 2.297 49 R HA 0.525 4.863 4.340 -0.002 0.000 0.308 49 R C -0.571 175.798 176.300 0.116 0.000 1.029 49 R CA -0.349 55.869 56.100 0.198 0.000 0.929 49 R CB 1.388 31.797 30.300 0.181 0.000 1.046 49 R HN 0.515 nan 8.270 nan 0.000 0.461 50 V N -1.417 118.555 119.914 0.097 0.000 3.158 50 V HA 0.956 5.075 4.120 -0.002 0.000 0.311 50 V C -0.627 175.491 176.094 0.041 0.000 1.181 50 V CA -1.341 60.987 62.300 0.046 0.000 1.054 50 V CB 2.190 34.018 31.823 0.007 0.000 1.085 50 V HN 0.722 nan 8.190 nan 0.000 0.446 51 A N 1.126 123.962 122.820 0.027 0.000 2.330 51 A HA 0.860 5.179 4.320 -0.002 0.000 0.313 51 A C -0.820 176.787 177.584 0.040 0.000 1.124 51 A CA -0.627 51.434 52.037 0.040 0.000 0.774 51 A CB 1.443 20.472 19.000 0.048 0.000 1.198 51 A HN 1.293 nan 8.150 nan 0.000 0.465 52 V N 2.617 122.591 119.914 0.099 0.000 2.459 52 V HA 0.514 4.633 4.120 -0.002 0.000 0.295 52 V C 0.065 176.373 176.094 0.356 0.000 1.029 52 V CA -0.648 61.764 62.300 0.187 0.000 0.874 52 V CB 1.704 33.719 31.823 0.320 0.000 0.985 52 V HN 0.890 nan 8.190 nan 0.000 0.438 53 K N 4.124 124.629 120.400 0.175 0.000 2.323 53 K HA 0.501 4.820 4.320 -0.002 0.000 0.259 53 K C -0.701 175.781 176.600 -0.196 0.000 0.947 53 K CA -0.733 55.623 56.287 0.115 0.000 0.819 53 K CB 1.455 33.987 32.500 0.053 0.000 1.109 53 K HN 0.694 nan 8.250 nan 0.000 0.429 54 K N 6.689 126.813 120.400 -0.459 0.000 2.281 54 K HA 0.249 4.568 4.320 -0.002 0.000 0.272 54 K C -0.610 175.646 176.600 -0.573 0.000 1.048 54 K CA -0.570 55.159 56.287 -0.930 0.000 0.898 54 K CB 0.634 32.167 32.500 -1.612 0.000 1.128 54 K HN 0.596 nan 8.250 nan 0.000 0.460 55 L N 3.773 124.690 121.223 -0.511 0.000 2.455 55 L HA 0.062 4.401 4.340 -0.002 0.000 0.272 55 L C 0.361 176.990 176.870 -0.401 0.000 1.174 55 L CA -0.189 54.435 54.840 -0.361 0.000 0.869 55 L CB 0.880 42.736 42.059 -0.338 0.000 1.130 55 L HN 0.741 nan 8.230 nan 0.000 0.474 56 S N 4.303 119.811 115.700 -0.320 0.000 2.438 56 S HA 0.405 4.874 4.470 -0.002 0.000 0.293 56 S C 0.107 174.513 174.600 -0.323 0.000 1.141 56 S CA -0.926 57.088 58.200 -0.310 0.000 1.080 56 S CB 1.364 64.403 63.200 -0.269 0.000 0.978 56 S HN 0.608 nan 8.310 nan 0.000 0.479 57 R N 1.653 121.954 120.500 -0.331 0.000 3.079 57 R HA -0.088 4.251 4.340 -0.002 0.000 0.254 57 R C -2.049 173.985 176.300 -0.444 0.000 0.900 57 R CA 0.568 56.459 56.100 -0.349 0.000 0.641 57 R CB -2.265 27.829 30.300 -0.342 0.000 1.307 57 R HN 0.697 nan 8.270 nan 0.000 0.477 58 P HA -0.075 nan 4.420 nan 0.000 0.229 58 P C 0.288 177.041 177.300 -0.911 0.000 1.160 58 P CA 1.013 63.616 63.100 -0.828 0.000 0.777 58 P CB 0.165 31.150 31.700 -1.192 0.000 0.814 59 F N 0.154 120.025 119.950 -0.132 0.000 2.790 59 F HA 0.285 4.811 4.527 -0.002 0.000 0.371 59 F C 1.930 177.692 175.800 -0.063 0.000 1.293 59 F CA -0.763 57.197 58.000 -0.067 0.000 1.205 59 F CB -0.448 38.493 39.000 -0.099 0.000 1.047 59 F HN -0.116 nan 8.300 nan 0.000 0.510 60 Q N 0.192 119.982 119.800 -0.017 0.000 2.389 60 Q HA 0.108 4.447 4.340 -0.002 0.000 0.204 60 Q C 0.454 176.488 176.000 0.057 0.000 0.944 60 Q CA 0.905 56.682 55.803 -0.043 0.000 0.908 60 Q CB 0.394 29.007 28.738 -0.208 0.000 1.002 60 Q HN 0.342 nan 8.270 nan 0.000 0.493 61 S N -1.721 114.073 115.700 0.157 0.000 2.625 61 S HA 0.384 4.853 4.470 -0.002 0.000 0.271 61 S C 0.501 175.214 174.600 0.188 0.000 1.161 61 S CA -0.898 57.410 58.200 0.180 0.000 0.820 61 S CB 0.500 63.840 63.200 0.232 0.000 1.137 61 S HN 0.156 nan 8.310 nan 0.000 0.470 62 I N 0.972 121.635 120.570 0.155 0.000 2.226 62 I HA -0.137 4.032 4.170 -0.002 0.000 0.245 62 I C 2.024 178.188 176.117 0.079 0.000 1.100 62 I CA 1.371 62.785 61.300 0.188 0.000 1.374 62 I CB -0.398 37.717 38.000 0.191 0.000 1.057 62 I HN 0.626 nan 8.210 nan 0.000 0.413 63 I N -0.206 120.371 120.570 0.012 0.000 2.286 63 I HA -0.306 3.863 4.170 -0.002 0.000 0.248 63 I C 2.564 178.572 176.117 -0.181 0.000 1.115 63 I CA 1.237 62.469 61.300 -0.112 0.000 1.392 63 I CB -0.640 37.266 38.000 -0.158 0.000 1.065 63 I HN 0.329 nan 8.210 nan 0.000 0.418 64 H N 0.606 119.651 119.070 -0.042 0.000 2.343 64 H HA 0.050 4.605 4.556 -0.002 0.000 0.303 64 H C 2.393 177.683 175.328 -0.064 0.000 1.068 64 H CA 1.513 57.519 56.048 -0.070 0.000 1.359 64 H CB -0.080 29.637 29.762 -0.074 0.000 1.402 64 H HN 0.306 nan 8.280 nan 0.000 0.515 65 A N 1.162 124.091 122.820 0.182 0.000 1.972 65 A HA -0.183 4.136 4.320 -0.002 0.000 0.219 65 A C 2.382 180.010 177.584 0.073 0.000 1.169 65 A CA 1.717 53.956 52.037 0.337 0.000 0.635 65 A CB -0.326 18.988 19.000 0.523 0.000 0.810 65 A HN 0.320 nan 8.150 nan 0.000 0.446 66 K N -0.492 119.725 120.400 -0.304 0.000 2.076 66 K HA -0.079 4.239 4.320 -0.002 0.000 0.204 66 K C 2.328 178.765 176.600 -0.270 0.000 1.051 66 K CA 0.973 56.821 56.287 -0.733 0.000 0.949 66 K CB -0.190 31.728 32.500 -0.970 0.000 0.726 66 K HN 0.435 nan 8.250 nan 0.000 0.443 67 R N 0.181 120.585 120.500 -0.159 0.000 2.091 67 R HA -0.116 4.223 4.340 -0.002 0.000 0.238 67 R C 1.685 177.967 176.300 -0.031 0.000 1.136 67 R CA 2.095 58.147 56.100 -0.081 0.000 0.959 67 R CB -0.405 29.836 30.300 -0.098 0.000 0.856 67 R HN 0.160 nan 8.270 nan 0.000 0.437 68 T N 0.122 114.663 114.554 -0.022 0.000 2.788 68 T HA -0.185 4.164 4.350 -0.002 0.000 0.268 68 T C 1.311 176.059 174.700 0.080 0.000 1.044 68 T CA 1.466 63.559 62.100 -0.013 0.000 1.139 68 T CB -0.404 68.395 68.868 -0.116 0.000 0.867 68 T HN 0.391 nan 8.240 nan 0.000 0.454 69 Y N 2.012 122.311 120.300 -0.002 0.000 2.200 69 Y HA -0.010 4.539 4.550 -0.001 0.000 0.290 69 Y C 2.631 178.467 175.900 -0.106 0.000 1.137 69 Y CA 1.188 59.277 58.100 -0.019 0.000 1.163 69 Y CB -0.231 38.204 38.460 -0.042 0.000 0.988 69 Y HN -0.032 nan 8.280 nan 0.000 0.518 70 R N 0.532 121.002 120.500 -0.050 0.000 2.070 70 R HA -0.237 4.102 4.340 -0.002 0.000 0.233 70 R C 2.367 178.658 176.300 -0.016 0.000 1.137 70 R CA 2.062 58.183 56.100 0.036 0.000 0.945 70 R CB -0.498 29.920 30.300 0.197 0.000 0.845 70 R HN 0.549 nan 8.270 nan 0.000 0.430 71 E N 0.115 120.306 120.200 -0.016 0.000 2.058 71 E HA -0.234 4.115 4.350 -0.002 0.000 0.194 71 E C 1.998 178.568 176.600 -0.051 0.000 0.997 71 E CA 1.362 57.753 56.400 -0.015 0.000 0.801 71 E CB -0.131 29.557 29.700 -0.020 0.000 0.746 71 E HN 0.289 nan 8.360 nan 0.000 0.450 72 L N 1.187 122.358 121.223 -0.088 0.000 2.046 72 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 72 L C 2.286 179.082 176.870 -0.123 0.000 1.077 72 L CA 1.625 56.407 54.840 -0.097 0.000 0.747 72 L CB -0.445 41.571 42.059 -0.072 0.000 0.896 72 L HN 0.053 nan 8.230 nan 0.000 0.432 73 R N -0.489 119.869 120.500 -0.237 0.000 2.073 73 R HA -0.088 4.251 4.340 -0.002 0.000 0.234 73 R C 2.295 178.600 176.300 0.009 0.000 1.134 73 R CA 1.584 57.586 56.100 -0.164 0.000 0.952 73 R CB -0.986 29.100 30.300 -0.356 0.000 0.850 73 R HN 0.411 nan 8.270 nan 0.000 0.433 74 L N 0.526 121.724 121.223 -0.042 0.000 1.994 74 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 74 L C 2.514 179.282 176.870 -0.169 0.000 1.071 74 L CA 1.294 56.012 54.840 -0.203 0.000 0.745 74 L CB -0.549 41.391 42.059 -0.198 0.000 0.892 74 L HN 0.132 nan 8.230 nan 0.000 0.431 75 L N -0.491 120.687 121.223 -0.075 0.000 2.083 75 L HA -0.221 4.118 4.340 -0.002 0.000 0.209 75 L C 2.574 179.460 176.870 0.027 0.000 1.083 75 L CA 1.338 56.164 54.840 -0.023 0.000 0.752 75 L CB -0.507 41.549 42.059 -0.006 0.000 0.899 75 L HN 0.220 nan 8.230 nan 0.000 0.433 76 K N -1.102 119.331 120.400 0.055 0.000 2.211 76 K HA -0.197 4.122 4.320 -0.002 0.000 0.203 76 K C 2.045 178.723 176.600 0.131 0.000 1.050 76 K CA 1.080 57.452 56.287 0.141 0.000 0.945 76 K CB -0.157 32.439 32.500 0.160 0.000 0.732 76 K HN 0.272 nan 8.250 nan 0.000 0.451 77 H N 0.226 119.292 119.070 -0.007 0.000 2.403 77 H HA 0.071 4.626 4.556 -0.002 0.000 0.298 77 H C 0.183 175.524 175.328 0.021 0.000 1.059 77 H CA 0.637 56.675 56.048 -0.017 0.000 1.363 77 H CB 0.227 29.887 29.762 -0.169 0.000 1.410 77 H HN -0.096 nan 8.280 nan 0.000 0.528 78 M N 1.786 121.375 119.600 -0.019 0.000 2.356 78 M HA 0.070 4.549 4.480 -0.002 0.000 0.348 78 M C -0.400 175.898 176.300 -0.003 0.000 1.595 78 M CA 0.616 55.932 55.300 0.027 0.000 1.095 78 M CB 0.203 32.791 32.600 -0.021 0.000 1.963 78 M HN 0.107 nan 8.290 nan 0.000 0.459 79 K N 3.548 123.928 120.400 -0.033 0.000 3.098 79 K HA 0.296 4.615 4.320 -0.002 0.000 0.170 79 K C -0.872 175.558 176.600 -0.283 0.000 1.106 79 K CA -0.225 56.006 56.287 -0.093 0.000 0.864 79 K CB 1.198 33.680 32.500 -0.029 0.000 1.047 79 K HN 0.684 nan 8.250 nan 0.000 0.609 80 H N 0.181 118.956 119.070 -0.492 0.000 3.012 80 H HA 0.210 4.765 4.556 -0.002 0.000 0.367 80 H C -0.001 175.132 175.328 -0.325 0.000 1.211 80 H CA -0.240 55.454 56.048 -0.589 0.000 1.139 80 H CB 1.940 31.012 29.762 -1.150 0.000 1.838 80 H HN 0.195 nan 8.280 nan 0.000 0.550 81 E N 1.529 121.404 120.200 -0.542 0.000 2.150 81 E HA -0.101 4.248 4.350 -0.002 0.000 0.193 81 E C 0.396 176.917 176.600 -0.132 0.000 0.985 81 E CA 1.174 57.397 56.400 -0.296 0.000 0.814 81 E CB 0.172 29.681 29.700 -0.318 0.000 0.752 81 E HN 0.493 nan 8.360 nan 0.000 0.466 82 N N -0.235 118.503 118.700 0.063 0.000 2.276 82 N HA 0.086 4.825 4.740 -0.002 0.000 0.212 82 N C -1.346 174.181 175.510 0.029 0.000 1.127 82 N CA -0.075 52.992 53.050 0.029 0.000 0.834 82 N CB 1.153 39.641 38.487 0.001 0.000 1.014 82 N HN -0.145 nan 8.380 nan 0.000 0.491 83 V N 1.085 121.025 119.914 0.044 0.000 2.686 83 V HA 0.253 4.372 4.120 -0.002 0.000 0.306 83 V C 0.064 176.198 176.094 0.067 0.000 1.065 83 V CA -1.174 61.168 62.300 0.070 0.000 0.894 83 V CB 2.472 34.327 31.823 0.053 0.000 1.004 83 V HN 0.164 nan 8.190 nan 0.000 0.424 84 I N 3.915 124.558 120.570 0.121 0.000 2.943 84 I HA 0.177 4.346 4.170 -0.002 0.000 0.296 84 I C 0.959 177.147 176.117 0.118 0.000 1.220 84 I CA 0.833 62.206 61.300 0.120 0.000 1.409 84 I CB 0.038 38.123 38.000 0.143 0.000 1.374 84 I HN 0.829 nan 8.210 nan 0.000 0.545 85 G N 6.970 115.851 108.800 0.135 0.000 2.462 85 G HA2 0.478 4.437 3.960 -0.002 0.000 0.319 85 G HA3 0.478 4.437 3.960 -0.002 0.000 0.319 85 G C -1.129 173.860 174.900 0.148 0.000 1.171 85 G CA -0.804 44.376 45.100 0.134 0.000 0.920 85 G HN 0.570 nan 8.290 nan 0.000 0.499 86 L N 1.316 122.621 121.223 0.137 0.000 2.262 86 L HA 0.403 4.742 4.340 -0.002 0.000 0.288 86 L C 0.973 177.961 176.870 0.198 0.000 1.035 86 L CA -0.290 54.617 54.840 0.113 0.000 0.820 86 L CB 1.074 43.184 42.059 0.086 0.000 1.204 86 L HN 0.532 nan 8.230 nan 0.000 0.424 87 L N 2.709 123.996 121.223 0.106 0.000 2.270 87 L HA 0.217 4.556 4.340 -0.002 0.000 0.210 87 L C -0.077 176.964 176.870 0.285 0.000 1.104 87 L CA 0.522 55.446 54.840 0.139 0.000 0.804 87 L CB 0.056 42.087 42.059 -0.047 0.000 0.937 87 L HN 0.684 nan 8.230 nan 0.000 0.450 88 D N -2.090 118.378 120.400 0.113 0.000 2.720 88 D HA 0.348 4.987 4.640 -0.002 0.000 0.239 88 D C -1.705 174.395 176.300 -0.333 0.000 1.218 88 D CA -0.241 53.783 54.000 0.040 0.000 0.748 88 D CB 2.121 43.120 40.800 0.330 0.000 1.387 88 D HN -0.285 nan 8.370 nan 0.000 0.438 89 V N 3.324 122.938 119.914 -0.499 0.000 2.711 89 V HA 0.877 4.996 4.120 -0.002 0.000 0.304 89 V C -1.703 174.343 176.094 -0.079 0.000 1.097 89 V CA -0.435 61.609 62.300 -0.426 0.000 0.906 89 V CB 0.975 32.441 31.823 -0.595 0.000 1.015 89 V HN 0.572 nan 8.190 nan 0.000 0.427 90 F N 2.677 122.672 119.950 0.075 0.000 2.715 90 F HA 0.944 5.469 4.527 -0.002 0.000 0.318 90 F C -0.635 175.363 175.800 0.331 0.000 1.141 90 F CA -0.704 57.413 58.000 0.196 0.000 0.950 90 F CB 1.839 40.978 39.000 0.231 0.000 1.374 90 F HN 0.545 nan 8.300 nan 0.000 0.477 91 T N 1.262 116.203 114.554 0.646 0.000 3.032 91 T HA 0.421 4.770 4.350 -0.002 0.000 0.312 91 T C -2.337 172.543 174.700 0.300 0.000 1.078 91 T CA -1.596 60.834 62.100 0.550 0.000 1.028 91 T CB 1.850 71.017 68.868 0.498 0.000 1.091 91 T HN 0.566 nan 8.240 nan 0.000 0.457 92 P HA 0.118 nan 4.420 nan 0.000 0.225 92 P C 0.587 177.701 177.300 -0.312 0.000 1.148 92 P CA 0.171 62.854 63.100 -0.696 0.000 0.779 92 P CB -0.148 31.295 31.700 -0.429 0.000 0.780 93 A N 0.966 123.797 122.820 0.019 0.000 2.561 93 A HA 0.010 4.329 4.320 -0.002 0.000 0.234 93 A C 1.304 178.931 177.584 0.072 0.000 1.055 93 A CA 0.183 52.276 52.037 0.093 0.000 0.756 93 A CB -0.078 19.087 19.000 0.275 0.000 0.986 93 A HN 0.121 nan 8.150 nan 0.000 0.505 94 R N 0.362 120.893 120.500 0.050 0.000 2.308 94 R HA 0.165 4.504 4.340 -0.002 0.000 0.202 94 R C 0.172 176.531 176.300 0.099 0.000 0.898 94 R CA 0.856 56.993 56.100 0.062 0.000 1.046 94 R CB 0.243 30.558 30.300 0.024 0.000 1.026 94 R HN 0.856 nan 8.270 nan 0.000 0.512 95 S N -1.229 114.510 115.700 0.065 0.000 2.588 95 S HA 0.131 4.600 4.470 -0.002 0.000 0.269 95 S C 0.263 174.697 174.600 -0.277 0.000 1.157 95 S CA -0.904 57.295 58.200 -0.001 0.000 0.824 95 S CB 1.315 64.507 63.200 -0.012 0.000 1.126 95 S HN 0.012 nan 8.310 nan 0.000 0.464 96 L N 1.322 122.213 121.223 -0.554 0.000 2.129 96 L HA 0.011 4.350 4.340 -0.002 0.000 0.212 96 L C 2.101 178.789 176.870 -0.303 0.000 1.087 96 L CA 2.219 56.579 54.840 -0.800 0.000 0.757 96 L CB -0.977 40.768 42.059 -0.524 0.000 0.896 96 L HN 0.868 nan 8.230 nan 0.000 0.434 97 E N 0.080 120.177 120.200 -0.172 0.000 2.077 97 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 97 E C 2.111 178.676 176.600 -0.058 0.000 0.989 97 E CA 1.791 58.135 56.400 -0.093 0.000 0.800 97 E CB -0.176 29.487 29.700 -0.062 0.000 0.746 97 E HN 0.667 nan 8.360 nan 0.000 0.452 98 E N -0.275 119.904 120.200 -0.035 0.000 2.170 98 E HA -0.040 4.309 4.350 -0.002 0.000 0.191 98 E C 0.115 176.754 176.600 0.066 0.000 0.981 98 E CA -0.271 56.134 56.400 0.009 0.000 0.830 98 E CB -0.132 29.580 29.700 0.020 0.000 0.775 98 E HN 0.119 nan 8.360 nan 0.000 0.470 99 F N 2.257 122.128 119.950 -0.132 0.000 2.500 99 F HA -0.162 4.364 4.527 -0.002 0.000 0.409 99 F C 0.837 176.651 175.800 0.023 0.000 0.982 99 F CA 0.649 58.607 58.000 -0.070 0.000 1.163 99 F CB 0.147 38.992 39.000 -0.260 0.000 0.942 99 F HN -0.093 nan 8.300 nan 0.000 0.535 100 N N 1.716 120.294 118.700 -0.203 0.000 1.839 100 N HA 0.037 4.776 4.740 -0.002 0.000 0.232 100 N C -1.553 173.822 175.510 -0.226 0.000 1.425 100 N CA -0.056 52.857 53.050 -0.229 0.000 0.743 100 N CB 0.385 38.819 38.487 -0.088 0.000 1.044 100 N HN 0.467 nan 8.380 nan 0.000 0.519 101 D N 0.195 120.533 120.400 -0.103 0.000 2.457 101 D HA 0.478 5.117 4.640 -0.002 0.000 0.240 101 D C -0.970 175.352 176.300 0.036 0.000 1.041 101 D CA -0.321 53.608 54.000 -0.119 0.000 0.861 101 D CB 2.754 43.533 40.800 -0.035 0.000 1.394 101 D HN -0.177 nan 8.370 nan 0.000 0.473 102 V N 2.456 122.233 119.914 -0.228 0.000 2.577 102 V HA 0.345 4.464 4.120 -0.002 0.000 0.303 102 V C -1.275 174.548 176.094 -0.452 0.000 1.042 102 V CA -0.750 61.484 62.300 -0.109 0.000 0.872 102 V CB 1.338 33.131 31.823 -0.050 0.000 0.998 102 V HN 0.403 nan 8.190 nan 0.000 0.423 103 Y N 4.654 124.700 120.300 -0.423 0.000 2.364 103 Y HA 0.735 5.284 4.550 -0.002 0.000 0.340 103 Y C -0.118 175.397 175.900 -0.642 0.000 0.975 103 Y CA -0.791 56.911 58.100 -0.664 0.000 1.089 103 Y CB 1.831 39.595 38.460 -1.159 0.000 1.192 103 Y HN 0.432 nan 8.280 nan 0.000 0.454 104 L N 4.029 125.083 121.223 -0.282 0.000 2.346 104 L HA 0.791 5.130 4.340 -0.002 0.000 0.276 104 L C -0.988 175.790 176.870 -0.153 0.000 1.006 104 L CA -1.118 53.587 54.840 -0.226 0.000 0.817 104 L CB 1.736 43.703 42.059 -0.152 0.000 1.272 104 L HN 0.302 nan 8.230 nan 0.000 0.421 105 V N 1.414 121.242 119.914 -0.143 0.000 2.540 105 V HA 0.695 4.814 4.120 -0.002 0.000 0.302 105 V C -0.129 175.931 176.094 -0.056 0.000 1.035 105 V CA -0.337 61.910 62.300 -0.089 0.000 0.873 105 V CB 1.876 33.651 31.823 -0.080 0.000 0.992 105 V HN 0.862 nan 8.190 nan 0.000 0.428 106 T N 1.803 116.333 114.554 -0.040 0.000 2.812 106 T HA 0.533 4.882 4.350 -0.002 0.000 0.294 106 T C -0.701 173.973 174.700 -0.043 0.000 1.159 106 T CA -0.547 61.537 62.100 -0.026 0.000 1.008 106 T CB 1.107 70.011 68.868 0.060 0.000 1.289 106 T HN 0.786 nan 8.240 nan 0.000 0.514 107 H N 0.452 119.547 119.070 0.041 0.000 2.929 107 H HA 0.395 4.950 4.556 -0.002 0.000 0.358 107 H C -0.118 175.231 175.328 0.036 0.000 1.111 107 H CA 0.053 56.125 56.048 0.041 0.000 1.409 107 H CB 0.241 30.023 29.762 0.032 0.000 1.373 107 H HN 0.272 nan 8.280 nan 0.000 0.610 108 L N 2.596 123.916 121.223 0.161 0.000 2.280 108 L HA 0.121 4.460 4.340 -0.002 0.000 0.287 108 L C 0.350 177.279 176.870 0.099 0.000 1.023 108 L CA -0.285 54.618 54.840 0.105 0.000 0.819 108 L CB 0.805 42.917 42.059 0.089 0.000 1.212 108 L HN 0.667 nan 8.230 nan 0.000 0.420 109 M N 2.544 122.185 119.600 0.068 0.000 2.325 109 M HA 0.311 4.790 4.480 -0.002 0.000 0.265 109 M C 1.579 177.897 176.300 0.031 0.000 1.094 109 M CA 1.172 56.496 55.300 0.040 0.000 1.161 109 M CB -1.009 31.601 32.600 0.015 0.000 1.358 109 M HN 0.848 nan 8.290 nan 0.000 0.446 110 G N -0.132 108.684 108.800 0.028 0.000 2.424 110 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.207 110 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.207 110 G C 0.196 175.102 174.900 0.010 0.000 1.061 110 G CA 0.161 45.274 45.100 0.022 0.000 0.657 110 G HN 0.881 nan 8.290 nan 0.000 0.508 111 A N 0.324 123.145 122.820 0.002 0.000 2.549 111 A HA 0.686 5.005 4.320 -0.002 0.000 0.297 111 A C -0.508 177.064 177.584 -0.019 0.000 1.061 111 A CA 0.487 52.520 52.037 -0.006 0.000 0.690 111 A CB 1.330 20.328 19.000 -0.005 0.000 1.287 111 A HN 0.958 nan 8.150 nan 0.000 0.402 112 D N 0.322 120.707 120.400 -0.025 0.000 2.478 112 D HA 0.331 4.970 4.640 -0.002 0.000 0.269 112 D C 0.751 177.023 176.300 -0.046 0.000 1.232 112 D CA -0.585 53.389 54.000 -0.044 0.000 1.059 112 D CB 0.302 41.071 40.800 -0.051 0.000 1.104 112 D HN 0.250 nan 8.370 nan 0.000 0.566 113 L N -0.109 121.075 121.223 -0.065 0.000 2.478 113 L HA 0.059 4.398 4.340 -0.002 0.000 0.223 113 L C 1.423 178.270 176.870 -0.038 0.000 1.140 113 L CA 1.010 55.814 54.840 -0.060 0.000 0.842 113 L CB -0.867 41.138 42.059 -0.090 0.000 0.953 113 L HN 0.307 nan 8.230 nan 0.000 0.452 114 N N -0.125 118.555 118.700 -0.033 0.000 2.216 114 N HA -0.127 4.612 4.740 -0.002 0.000 0.183 114 N C 1.433 176.948 175.510 0.007 0.000 1.017 114 N CA 1.370 54.417 53.050 -0.004 0.000 0.861 114 N CB -0.275 38.213 38.487 0.002 0.000 0.986 114 N HN 0.537 nan 8.380 nan 0.000 0.428 115 N N 1.021 119.721 118.700 0.000 0.000 2.025 115 N HA -0.080 4.659 4.740 -0.002 0.000 0.194 115 N C 1.882 177.398 175.510 0.009 0.000 1.044 115 N CA 1.054 54.108 53.050 0.006 0.000 0.851 115 N CB -0.101 38.386 38.487 0.001 0.000 1.036 115 N HN 0.142 nan 8.380 nan 0.000 0.422 116 I N 1.152 121.722 120.570 0.001 0.000 2.068 116 I HA -0.277 3.892 4.170 -0.002 0.000 0.238 116 I C 2.407 178.535 176.117 0.019 0.000 1.046 116 I CA 1.431 62.733 61.300 0.005 0.000 1.306 116 I CB -0.922 37.074 38.000 -0.007 0.000 1.023 116 I HN 0.144 nan 8.210 nan 0.000 0.399 117 V N -1.191 118.736 119.914 0.020 0.000 3.244 117 V HA -0.216 3.903 4.120 -0.002 0.000 0.273 117 V C 1.835 177.949 176.094 0.033 0.000 1.180 117 V CA 1.632 63.951 62.300 0.031 0.000 1.182 117 V CB -1.023 30.819 31.823 0.031 0.000 0.796 117 V HN 0.454 nan 8.190 nan 0.000 0.543 118 K N 0.287 120.705 120.400 0.030 0.000 2.286 118 K HA 0.207 4.526 4.320 -0.002 0.000 0.203 118 K C 1.740 178.357 176.600 0.029 0.000 1.078 118 K CA 1.115 57.421 56.287 0.031 0.000 0.957 118 K CB 0.125 32.644 32.500 0.033 0.000 1.018 118 K HN 0.652 nan 8.250 nan 0.000 0.484 119 C N 1.178 120.493 119.300 0.026 0.000 2.589 119 C HA 0.372 4.831 4.460 -0.002 0.000 0.307 119 C C 0.252 175.259 174.990 0.028 0.000 1.328 119 C CA -0.479 58.554 59.018 0.024 0.000 1.742 119 C CB -0.983 26.769 27.740 0.020 0.000 2.037 119 C HN 0.187 nan 8.230 nan 0.000 0.592 120 Q N 0.434 120.254 119.800 0.034 0.000 2.857 120 Q HA 0.609 4.948 4.340 -0.002 0.000 0.319 120 Q C -1.449 174.586 176.000 0.058 0.000 0.963 120 Q CA -0.270 55.560 55.803 0.046 0.000 0.770 120 Q CB 1.190 29.955 28.738 0.044 0.000 1.492 120 Q HN 0.224 nan 8.270 nan 0.000 0.493 121 K N 0.948 121.397 120.400 0.082 0.000 2.535 121 K HA 0.488 4.807 4.320 -0.002 0.000 0.253 121 K C -1.810 174.878 176.600 0.147 0.000 0.953 121 K CA -0.110 56.228 56.287 0.086 0.000 0.863 121 K CB 0.557 33.094 32.500 0.063 0.000 1.111 121 K HN 0.603 nan 8.250 nan 0.000 0.431 122 L N 4.766 126.076 121.223 0.144 0.000 2.260 122 L HA 0.355 4.694 4.340 -0.002 0.000 0.289 122 L C 0.675 177.604 176.870 0.099 0.000 1.057 122 L CA -0.749 54.222 54.840 0.219 0.000 0.811 122 L CB 1.148 43.314 42.059 0.177 0.000 1.184 122 L HN 0.807 nan 8.230 nan 0.000 0.429 123 T N -2.217 112.314 114.554 -0.038 0.000 2.788 123 T HA 0.024 4.373 4.350 -0.002 0.000 0.287 123 T C 0.789 175.475 174.700 -0.023 0.000 1.007 123 T CA -0.595 61.422 62.100 -0.138 0.000 1.005 123 T CB 1.396 70.034 68.868 -0.383 0.000 1.012 123 T HN 0.611 nan 8.240 nan 0.000 0.530 124 D N -0.358 120.044 120.400 0.003 0.000 2.263 124 D HA -0.111 4.528 4.640 -0.002 0.000 0.208 124 D C 1.424 177.781 176.300 0.095 0.000 0.971 124 D CA 1.052 55.102 54.000 0.084 0.000 0.867 124 D CB -0.139 40.714 40.800 0.089 0.000 0.929 124 D HN 0.566 nan 8.370 nan 0.000 0.492 125 D N -1.053 119.363 120.400 0.026 0.000 2.149 125 D HA -0.108 4.531 4.640 -0.002 0.000 0.201 125 D C 1.737 178.191 176.300 0.257 0.000 0.972 125 D CA 0.796 54.847 54.000 0.086 0.000 0.835 125 D CB -0.346 40.456 40.800 0.004 0.000 0.966 125 D HN 0.553 nan 8.370 nan 0.000 0.476 126 H N 0.329 119.490 119.070 0.152 0.000 2.321 126 H HA -0.052 4.503 4.556 -0.002 0.000 0.300 126 H C 2.337 177.782 175.328 0.195 0.000 1.087 126 H CA 0.536 56.689 56.048 0.175 0.000 1.319 126 H CB 0.316 30.151 29.762 0.121 0.000 1.379 126 H HN -0.076 nan 8.280 nan 0.000 0.501 127 V N 1.099 121.196 119.914 0.305 0.000 2.490 127 V HA -0.265 3.853 4.120 -0.002 0.000 0.250 127 V C 2.185 178.476 176.094 0.329 0.000 1.061 127 V CA 1.633 64.091 62.300 0.263 0.000 1.064 127 V CB -0.479 31.483 31.823 0.231 0.000 0.670 127 V HN 0.458 nan 8.190 nan 0.000 0.461 128 Q N -1.153 118.831 119.800 0.308 0.000 2.050 128 Q HA -0.202 4.137 4.340 -0.002 0.000 0.202 128 Q C 2.202 178.458 176.000 0.427 0.000 0.980 128 Q CA 2.022 58.019 55.803 0.323 0.000 0.840 128 Q CB -0.250 28.586 28.738 0.164 0.000 0.898 128 Q HN 0.622 nan 8.270 nan 0.000 0.424 129 F N 1.124 121.107 119.950 0.055 0.000 2.102 129 F HA -0.182 4.344 4.527 -0.002 0.000 0.298 129 F C 1.798 177.545 175.800 -0.088 0.000 1.105 129 F CA 1.247 59.056 58.000 -0.318 0.000 1.239 129 F CB -0.310 38.509 39.000 -0.301 0.000 0.991 129 F HN -0.019 nan 8.300 nan 0.000 0.474 130 L N -0.443 120.755 121.223 -0.042 0.000 1.994 130 L HA -0.262 4.077 4.340 -0.002 0.000 0.208 130 L C 2.453 179.248 176.870 -0.125 0.000 1.071 130 L CA 0.875 55.627 54.840 -0.147 0.000 0.745 130 L CB -0.745 41.302 42.059 -0.020 0.000 0.892 130 L HN 0.099 nan 8.230 nan 0.000 0.431 131 I N -1.066 119.529 120.570 0.042 0.000 2.315 131 I HA -0.296 3.873 4.170 -0.002 0.000 0.248 131 I C 2.486 178.523 176.117 -0.134 0.000 1.117 131 I CA 1.433 62.766 61.300 0.056 0.000 1.404 131 I CB -1.153 37.034 38.000 0.311 0.000 1.071 131 I HN 0.268 nan 8.210 nan 0.000 0.419 132 Y N 2.410 122.518 120.300 -0.320 0.000 2.097 132 Y HA -0.298 4.251 4.550 -0.002 0.000 0.282 132 Y C 2.675 178.296 175.900 -0.465 0.000 1.152 132 Y CA 1.973 59.664 58.100 -0.682 0.000 1.136 132 Y CB -0.477 37.687 38.460 -0.493 0.000 0.975 132 Y HN 0.255 nan 8.280 nan 0.000 0.498 133 Q N -0.186 119.286 119.800 -0.548 0.000 2.170 133 Q HA -0.142 4.197 4.340 -0.002 0.000 0.203 133 Q C 2.322 178.079 176.000 -0.405 0.000 0.976 133 Q CA 1.863 57.345 55.803 -0.536 0.000 0.858 133 Q CB -0.158 28.273 28.738 -0.511 0.000 0.907 133 Q HN 0.577 nan 8.270 nan 0.000 0.433 134 I N 0.426 120.795 120.570 -0.335 0.000 2.202 134 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 134 I C 2.115 178.065 176.117 -0.279 0.000 1.091 134 I CA 1.072 62.218 61.300 -0.257 0.000 1.368 134 I CB -0.240 37.642 38.000 -0.196 0.000 1.058 134 I HN 0.205 nan 8.210 nan 0.000 0.410 135 L N 0.303 121.327 121.223 -0.331 0.000 2.141 135 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 135 L C 2.774 179.436 176.870 -0.346 0.000 1.094 135 L CA 1.165 55.818 54.840 -0.313 0.000 0.763 135 L CB -0.531 41.324 42.059 -0.339 0.000 0.908 135 L HN 0.241 nan 8.230 nan 0.000 0.437 136 R N 0.268 120.481 120.500 -0.479 0.000 2.075 136 R HA -0.127 4.212 4.340 -0.002 0.000 0.232 136 R C 2.248 178.364 176.300 -0.306 0.000 1.126 136 R CA 1.509 57.380 56.100 -0.383 0.000 0.963 136 R CB -0.422 29.579 30.300 -0.499 0.000 0.858 136 R HN 0.340 nan 8.270 nan 0.000 0.435 137 G N 0.623 109.229 108.800 -0.323 0.000 2.422 137 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.218 137 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.218 137 G C 1.435 176.167 174.900 -0.279 0.000 1.140 137 G CA 0.244 45.089 45.100 -0.426 0.000 0.775 137 G HN 0.231 nan 8.290 nan 0.000 0.545 138 L N 0.097 121.165 121.223 -0.258 0.000 2.093 138 L HA -0.003 4.336 4.340 -0.002 0.000 0.208 138 L C 2.852 179.529 176.870 -0.322 0.000 1.085 138 L CA 1.314 55.956 54.840 -0.330 0.000 0.755 138 L CB -0.219 41.614 42.059 -0.376 0.000 0.904 138 L HN 0.273 nan 8.230 nan 0.000 0.435 139 K N -0.553 119.730 120.400 -0.195 0.000 2.097 139 K HA -0.269 4.050 4.320 -0.002 0.000 0.206 139 K C 2.193 178.775 176.600 -0.030 0.000 1.049 139 K CA 1.590 57.831 56.287 -0.076 0.000 0.933 139 K CB -0.223 32.258 32.500 -0.032 0.000 0.717 139 K HN 0.204 nan 8.250 nan 0.000 0.442 140 Y N 1.390 121.556 120.300 -0.223 0.000 2.133 140 Y HA -0.156 4.393 4.550 -0.002 0.000 0.287 140 Y C 1.856 177.694 175.900 -0.103 0.000 1.134 140 Y CA 1.691 59.672 58.100 -0.198 0.000 1.133 140 Y CB -0.183 37.989 38.460 -0.480 0.000 0.987 140 Y HN -0.036 nan 8.280 nan 0.000 0.502 141 I N -0.144 120.420 120.570 -0.011 0.000 2.127 141 I HA -0.419 3.750 4.170 -0.002 0.000 0.241 141 I C 2.321 178.482 176.117 0.073 0.000 1.075 141 I CA 2.139 63.442 61.300 0.005 0.000 1.334 141 I CB -0.758 37.327 38.000 0.142 0.000 1.040 141 I HN 0.364 nan 8.210 nan 0.000 0.405 142 H N -0.003 119.066 119.070 -0.002 0.000 2.421 142 H HA -0.124 4.431 4.556 -0.002 0.000 0.298 142 H C 2.473 177.789 175.328 -0.020 0.000 1.087 142 H CA 1.150 57.206 56.048 0.013 0.000 1.330 142 H CB 0.008 29.794 29.762 0.040 0.000 1.388 142 H HN 0.416 nan 8.280 nan 0.000 0.526 143 S N 0.560 116.295 115.700 0.058 0.000 2.469 143 S HA -0.018 4.451 4.470 -0.002 0.000 0.238 143 S C 1.829 176.412 174.600 -0.028 0.000 0.998 143 S CA 0.612 58.813 58.200 0.002 0.000 0.957 143 S CB 0.118 63.294 63.200 -0.041 0.000 0.764 143 S HN 0.397 nan 8.310 nan 0.000 0.514 144 A N 0.951 123.738 122.820 -0.055 0.000 2.507 144 A HA 0.342 4.661 4.320 -0.002 0.000 0.270 144 A C 0.330 177.940 177.584 0.044 0.000 1.318 144 A CA -0.040 51.983 52.037 -0.023 0.000 0.924 144 A CB -0.296 18.649 19.000 -0.092 0.000 1.061 144 A HN 0.342 nan 8.150 nan 0.000 0.516 145 D N -0.353 120.074 120.400 0.045 0.000 2.811 145 D HA -0.166 4.473 4.640 -0.002 0.000 0.231 145 D C -0.210 176.137 176.300 0.078 0.000 1.157 145 D CA 1.086 55.114 54.000 0.047 0.000 0.716 145 D CB -1.120 39.699 40.800 0.033 0.000 1.077 145 D HN 0.568 nan 8.370 nan 0.000 0.428 146 I N 0.843 121.466 120.570 0.089 0.000 2.359 146 I HA 0.350 4.519 4.170 -0.002 0.000 0.294 146 I C 0.819 177.062 176.117 0.210 0.000 0.987 146 I CA -0.685 60.677 61.300 0.104 0.000 1.225 146 I CB 1.469 39.443 38.000 -0.042 0.000 1.366 146 I HN -0.171 nan 8.210 nan 0.000 0.466 147 I N 5.157 125.856 120.570 0.216 0.000 2.404 147 I HA 0.193 4.362 4.170 -0.002 0.000 0.293 147 I C 1.045 177.357 176.117 0.325 0.000 0.992 147 I CA -0.591 60.871 61.300 0.271 0.000 1.149 147 I CB 1.806 39.947 38.000 0.237 0.000 1.315 147 I HN 0.667 nan 8.210 nan 0.000 0.446 148 H N 6.240 125.487 119.070 0.294 0.000 2.333 148 H HA 0.009 4.564 4.556 -0.002 0.000 0.302 148 H C 1.134 176.489 175.328 0.046 0.000 1.075 148 H CA 1.841 57.981 56.048 0.153 0.000 1.348 148 H CB 0.465 30.244 29.762 0.027 0.000 1.393 148 H HN 0.644 nan 8.280 nan 0.000 0.509 149 R N -0.987 119.655 120.500 0.237 0.000 3.870 149 R HA -0.204 4.135 4.340 -0.002 0.000 0.463 149 R C -0.189 176.168 176.300 0.094 0.000 0.790 149 R CA 1.520 57.660 56.100 0.067 0.000 1.576 149 R CB -1.393 28.893 30.300 -0.024 0.000 2.233 149 R HN 0.360 nan 8.270 nan 0.000 0.463 150 D N 0.002 120.574 120.400 0.287 0.000 2.908 150 D HA 0.239 4.878 4.640 -0.002 0.000 0.361 150 D C -0.760 175.549 176.300 0.014 0.000 1.416 150 D CA -0.225 53.874 54.000 0.165 0.000 0.796 150 D CB 0.420 41.313 40.800 0.155 0.000 1.185 150 D HN 0.105 nan 8.370 nan 0.000 0.451 151 L N 1.447 122.570 121.223 -0.168 0.000 2.477 151 L HA 0.267 4.606 4.340 -0.002 0.000 0.272 151 L C 0.467 177.176 176.870 -0.268 0.000 1.157 151 L CA 0.616 55.227 54.840 -0.383 0.000 0.889 151 L CB 0.414 42.276 42.059 -0.329 0.000 1.158 151 L HN -0.032 nan 8.230 nan 0.000 0.473 152 K N 3.884 124.069 120.400 -0.359 0.000 2.533 152 K HA 0.346 4.665 4.320 -0.002 0.000 0.272 152 K C -2.109 174.212 176.600 -0.466 0.000 0.985 152 K CA -1.588 54.371 56.287 -0.547 0.000 0.876 152 K CB 1.912 34.191 32.500 -0.368 0.000 1.452 152 K HN 0.013 nan 8.250 nan 0.000 0.439 153 P HA -0.174 nan 4.420 nan 0.000 0.220 153 P C 0.973 178.157 177.300 -0.193 0.000 1.148 153 P CA 1.247 64.170 63.100 -0.295 0.000 0.803 153 P CB 0.216 31.778 31.700 -0.230 0.000 0.782 154 S N -2.103 113.488 115.700 -0.182 0.000 2.522 154 S HA 0.011 4.480 4.470 -0.002 0.000 0.227 154 S C 1.427 175.954 174.600 -0.120 0.000 0.986 154 S CA 0.588 58.718 58.200 -0.118 0.000 0.929 154 S CB -0.862 62.284 63.200 -0.090 0.000 0.769 154 S HN 0.037 nan 8.310 nan 0.000 0.529 155 N N 1.101 119.707 118.700 -0.158 0.000 2.235 155 N HA 0.372 5.111 4.740 -0.002 0.000 0.209 155 N C -0.899 174.515 175.510 -0.161 0.000 1.122 155 N CA 0.098 53.059 53.050 -0.149 0.000 0.845 155 N CB 0.426 38.812 38.487 -0.167 0.000 1.004 155 N HN 0.460 nan 8.380 nan 0.000 0.499 156 L N 0.738 121.870 121.223 -0.152 0.000 2.342 156 L HA 0.610 4.949 4.340 -0.002 0.000 0.276 156 L C -0.279 176.531 176.870 -0.100 0.000 0.997 156 L CA -0.853 53.903 54.840 -0.139 0.000 0.838 156 L CB 1.744 43.704 42.059 -0.165 0.000 1.224 156 L HN -0.124 nan 8.230 nan 0.000 0.416 157 A N 3.972 126.744 122.820 -0.080 0.000 2.309 157 A HA 0.845 5.164 4.320 -0.002 0.000 0.298 157 A C -0.446 177.102 177.584 -0.060 0.000 1.165 157 A CA -0.400 51.603 52.037 -0.056 0.000 0.821 157 A CB 1.176 20.156 19.000 -0.033 0.000 1.102 157 A HN 0.422 nan 8.150 nan 0.000 0.500 158 V N 2.816 122.703 119.914 -0.046 0.000 2.925 158 V HA 0.429 4.548 4.120 -0.002 0.000 0.311 158 V C -0.551 175.530 176.094 -0.021 0.000 1.104 158 V CA -0.948 61.325 62.300 -0.044 0.000 0.954 158 V CB 2.117 33.910 31.823 -0.049 0.000 1.022 158 V HN 1.120 nan 8.190 nan 0.000 0.427 159 N N 1.414 120.107 118.700 -0.012 0.000 2.671 159 N HA 0.350 5.089 4.740 -0.002 0.000 0.303 159 N C 0.589 176.102 175.510 0.005 0.000 1.277 159 N CA -0.828 52.223 53.050 0.002 0.000 0.933 159 N CB 0.585 39.078 38.487 0.009 0.000 1.190 159 N HN 0.504 nan 8.380 nan 0.000 0.600 160 E N -0.597 119.608 120.200 0.010 0.000 2.219 160 E HA -0.159 4.190 4.350 -0.002 0.000 0.198 160 E C -0.158 176.447 176.600 0.008 0.000 0.998 160 E CA 1.172 57.576 56.400 0.006 0.000 0.818 160 E CB -0.202 29.504 29.700 0.010 0.000 0.741 160 E HN 0.569 nan 8.360 nan 0.000 0.477 161 D N -0.581 119.832 120.400 0.022 0.000 2.328 161 D HA 0.011 4.650 4.640 -0.002 0.000 0.226 161 D C 0.544 176.894 176.300 0.084 0.000 1.066 161 D CA 0.063 54.085 54.000 0.037 0.000 0.861 161 D CB -0.091 40.736 40.800 0.044 0.000 0.912 161 D HN 0.072 nan 8.370 nan 0.000 0.521 162 C N 1.411 120.750 119.300 0.064 0.000 4.397 162 C HA -0.175 4.284 4.460 -0.002 0.000 0.291 162 C C 0.530 175.606 174.990 0.143 0.000 1.408 162 C CA 0.000 59.075 59.018 0.094 0.000 1.971 162 C CB -2.374 25.433 27.740 0.111 0.000 1.258 162 C HN 0.367 nan 8.230 nan 0.000 0.795 163 E N -0.368 119.882 120.200 0.083 0.000 2.301 163 E HA 0.607 4.956 4.350 -0.002 0.000 0.275 163 E C -0.049 176.490 176.600 -0.102 0.000 1.030 163 E CA -0.214 56.179 56.400 -0.010 0.000 0.852 163 E CB 1.185 30.895 29.700 0.017 0.000 1.060 163 E HN 0.551 nan 8.360 nan 0.000 0.401 164 L N 2.145 123.256 121.223 -0.188 0.000 2.354 164 L HA 0.527 4.866 4.340 -0.002 0.000 0.269 164 L C -1.278 175.508 176.870 -0.141 0.000 1.005 164 L CA -0.633 54.107 54.840 -0.166 0.000 0.819 164 L CB 1.213 43.143 42.059 -0.216 0.000 1.311 164 L HN 0.411 nan 8.230 nan 0.000 0.423 165 K N 5.250 125.588 120.400 -0.103 0.000 2.507 165 K HA 0.490 4.809 4.320 -0.002 0.000 0.251 165 K C -1.221 175.347 176.600 -0.054 0.000 0.943 165 K CA -0.601 55.645 56.287 -0.068 0.000 0.794 165 K CB 2.389 34.860 32.500 -0.047 0.000 1.188 165 K HN 0.513 nan 8.250 nan 0.000 0.428 166 I N 4.952 125.505 120.570 -0.029 0.000 2.496 166 I HA 0.163 4.332 4.170 -0.002 0.000 0.285 166 I C -0.007 176.129 176.117 0.032 0.000 1.080 166 I CA -0.136 61.144 61.300 -0.033 0.000 1.404 166 I CB 0.273 38.277 38.000 0.007 0.000 1.403 166 I HN 0.312 nan 8.210 nan 0.000 0.539 167 L N 4.461 125.659 121.223 -0.042 0.000 2.257 167 L HA 0.619 4.958 4.340 -0.002 0.000 0.257 167 L C -1.132 175.657 176.870 -0.135 0.000 1.033 167 L CA -1.092 53.727 54.840 -0.035 0.000 0.835 167 L CB 1.295 43.332 42.059 -0.037 0.000 1.398 167 L HN 0.459 nan 8.230 nan 0.000 0.429 168 D N 0.476 120.781 120.400 -0.160 0.000 4.669 168 D HA -0.128 4.511 4.640 -0.002 0.000 0.240 168 D C -1.507 174.443 176.300 -0.582 0.000 1.111 168 D CA 1.059 54.910 54.000 -0.248 0.000 1.179 168 D CB -0.705 39.992 40.800 -0.172 0.000 0.750 168 D HN 0.229 nan 8.370 nan 0.000 0.360 169 F N 0.297 120.141 119.950 -0.176 0.000 2.576 169 F HA 0.594 5.120 4.527 -0.002 0.000 0.313 169 F C 1.439 177.155 175.800 -0.140 0.000 1.078 169 F CA -0.140 57.730 58.000 -0.216 0.000 0.921 169 F CB 2.217 41.124 39.000 -0.155 0.000 1.232 169 F HN 0.369 nan 8.300 nan 0.000 0.459 170 G N 2.388 111.244 108.800 0.093 0.000 2.283 170 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.280 170 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.280 170 G C -0.362 174.527 174.900 -0.018 0.000 1.029 170 G CA -0.036 45.090 45.100 0.044 0.000 0.840 170 G HN 0.513 nan 8.290 nan 0.000 0.505 171 L N -0.106 121.078 121.223 -0.066 0.000 2.379 171 L HA 0.659 4.998 4.340 -0.002 0.000 0.269 171 L C 1.292 178.096 176.870 -0.111 0.000 1.084 171 L CA -0.572 54.208 54.840 -0.099 0.000 0.802 171 L CB 1.234 43.201 42.059 -0.153 0.000 1.175 171 L HN 0.320 nan 8.230 nan 0.000 0.448 172 A N 1.783 124.536 122.820 -0.111 0.000 2.546 172 A HA 0.407 4.726 4.320 -0.002 0.000 0.243 172 A C 0.672 178.152 177.584 -0.173 0.000 1.063 172 A CA 0.028 51.990 52.037 -0.125 0.000 0.757 172 A CB -0.022 18.916 19.000 -0.103 0.000 0.991 172 A HN 0.839 nan 8.150 nan 0.000 0.503 173 R N 2.372 122.796 120.500 -0.127 0.000 2.697 173 R HA 0.138 4.477 4.340 -0.002 0.000 0.265 173 R C 0.204 176.431 176.300 -0.122 0.000 1.009 173 R CA 0.405 56.443 56.100 -0.105 0.000 1.099 173 R CB -0.474 29.803 30.300 -0.038 0.000 0.965 173 R HN 0.883 nan 8.270 nan 0.000 0.428 174 H N 1.382 120.434 119.070 -0.030 0.000 2.803 174 H HA 0.083 4.638 4.556 -0.002 0.000 0.330 174 H C 0.716 176.032 175.328 -0.019 0.000 1.057 174 H CA 0.978 57.011 56.048 -0.026 0.000 1.458 174 H CB 0.814 30.554 29.762 -0.036 0.000 1.470 174 H HN 0.882 nan 8.280 nan 0.000 0.560 175 T N 0.398 115.014 114.554 0.103 0.000 2.856 175 T HA -0.038 4.311 4.350 -0.002 0.000 0.306 175 T C 1.139 175.876 174.700 0.060 0.000 1.062 175 T CA -0.836 61.298 62.100 0.057 0.000 1.083 175 T CB 0.834 69.725 68.868 0.039 0.000 0.984 175 T HN 0.407 nan 8.240 nan 0.000 0.542 176 D N 0.767 121.188 120.400 0.035 0.000 2.149 176 D HA -0.120 4.519 4.640 -0.002 0.000 0.198 176 D C 1.616 177.934 176.300 0.030 0.000 0.990 176 D CA 1.515 55.532 54.000 0.029 0.000 0.839 176 D CB -0.401 40.398 40.800 -0.002 0.000 0.948 176 D HN 0.850 nan 8.370 nan 0.000 0.460 177 D N 0.683 121.097 120.400 0.023 0.000 2.178 177 D HA -0.133 4.506 4.640 -0.002 0.000 0.201 177 D C 1.609 177.919 176.300 0.016 0.000 0.980 177 D CA 0.904 54.915 54.000 0.019 0.000 0.842 177 D CB 0.078 40.887 40.800 0.016 0.000 0.948 177 D HN 0.216 nan 8.370 nan 0.000 0.472 178 E N -1.119 119.096 120.200 0.026 0.000 2.347 178 E HA -0.066 4.283 4.350 -0.002 0.000 0.196 178 E C 1.235 177.789 176.600 -0.077 0.000 1.008 178 E CA 0.492 56.893 56.400 0.002 0.000 0.852 178 E CB 0.123 29.882 29.700 0.100 0.000 0.783 178 E HN 0.393 nan 8.360 nan 0.000 0.505 179 M N 0.185 119.766 119.600 -0.031 0.000 2.371 179 M HA 0.120 4.599 4.480 -0.002 0.000 0.246 179 M C 0.301 176.631 176.300 0.051 0.000 1.103 179 M CA 0.485 55.756 55.300 -0.048 0.000 1.010 179 M CB 0.196 32.813 32.600 0.029 0.000 1.457 179 M HN -0.207 nan 8.290 nan 0.000 0.486 180 T N 1.147 115.738 114.554 0.061 0.000 2.882 180 T HA 0.615 4.964 4.350 -0.002 0.000 0.287 180 T C 0.778 175.508 174.700 0.050 0.000 0.992 180 T CA 0.488 62.648 62.100 0.100 0.000 1.076 180 T CB 1.611 70.515 68.868 0.061 0.000 0.961 180 T HN 0.617 nan 8.240 nan 0.000 0.490 181 G N 1.431 110.287 108.800 0.094 0.000 2.632 181 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.224 181 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.224 181 G C -0.614 174.373 174.900 0.145 0.000 1.341 181 G CA -0.541 44.626 45.100 0.112 0.000 0.880 181 G HN 0.766 nan 8.290 nan 0.000 0.566 182 Y N 1.514 121.848 120.300 0.056 0.000 2.724 182 Y HA 0.451 5.000 4.550 -0.002 0.000 0.354 182 Y C 1.081 176.951 175.900 -0.050 0.000 1.270 182 Y CA 0.005 58.196 58.100 0.152 0.000 1.902 182 Y CB -0.442 38.136 38.460 0.197 0.000 1.981 182 Y HN 0.960 nan 8.280 nan 0.000 0.428 183 V N 0.289 119.917 119.914 -0.476 0.000 2.495 183 V HA 0.715 4.834 4.120 -0.002 0.000 0.298 183 V C 0.806 175.921 176.094 -1.632 0.000 1.031 183 V CA -0.370 61.439 62.300 -0.819 0.000 0.871 183 V CB 1.161 32.721 31.823 -0.439 0.000 0.988 183 V HN 0.451 nan 8.190 nan 0.000 0.432 184 A N 2.774 124.560 122.820 -1.724 0.000 2.259 184 A HA -0.028 4.291 4.320 -0.002 0.000 0.212 184 A C 1.947 179.195 177.584 -0.560 0.000 1.178 184 A CA 1.711 52.886 52.037 -1.437 0.000 0.734 184 A CB -0.856 17.820 19.000 -0.540 0.000 0.774 184 A HN 1.456 nan 8.150 nan 0.000 0.481 185 T N -3.942 110.277 114.554 -0.558 0.000 3.118 185 T HA 0.063 4.412 4.350 -0.002 0.000 0.260 185 T C 1.593 176.091 174.700 -0.336 0.000 1.139 185 T CA 1.026 62.889 62.100 -0.396 0.000 1.085 185 T CB -0.075 68.488 68.868 -0.509 0.000 0.934 185 T HN 0.516 nan 8.240 nan 0.000 0.518 186 R N -1.435 118.832 120.500 -0.388 0.000 2.342 186 R HA 0.180 4.519 4.340 -0.002 0.000 0.204 186 R C 1.296 177.552 176.300 -0.072 0.000 0.882 186 R CA -0.135 55.811 56.100 -0.257 0.000 1.041 186 R CB 0.166 30.262 30.300 -0.340 0.000 1.188 186 R HN 0.349 nan 8.270 nan 0.000 0.598 187 W N 0.396 121.568 121.300 -0.213 0.000 2.359 187 W HA -0.162 4.497 4.660 -0.001 0.000 0.275 187 W C 0.724 177.020 176.519 -0.371 0.000 1.217 187 W CA 0.795 57.935 57.345 -0.341 0.000 1.196 187 W CB -0.656 28.454 29.460 -0.582 0.000 1.129 187 W HN 0.189 nan 8.180 nan 0.000 0.566 188 Y N -0.673 119.784 120.300 0.263 0.000 2.458 188 Y HA 0.249 4.798 4.550 -0.002 0.000 0.256 188 Y C 1.186 177.233 175.900 0.245 0.000 1.159 188 Y CA -0.395 57.854 58.100 0.249 0.000 1.261 188 Y CB -0.307 38.233 38.460 0.133 0.000 1.119 188 Y HN -0.348 nan 8.280 nan 0.000 0.524 189 R N 1.078 121.702 120.500 0.208 0.000 2.459 189 R HA 0.584 4.923 4.340 -0.002 0.000 0.281 189 R C 0.173 176.396 176.300 -0.128 0.000 1.050 189 R CA -0.421 55.705 56.100 0.044 0.000 1.055 189 R CB 0.853 31.099 30.300 -0.089 0.000 1.045 189 R HN 0.133 nan 8.270 nan 0.000 0.495 190 A N 4.221 126.852 122.820 -0.315 0.000 2.407 190 A HA 0.183 4.502 4.320 -0.002 0.000 0.248 190 A C -1.291 175.811 177.584 -0.804 0.000 1.082 190 A CA -1.293 50.203 52.037 -0.902 0.000 0.785 190 A CB 0.064 18.750 19.000 -0.522 0.000 1.020 190 A HN 0.570 nan 8.150 nan 0.000 0.489 191 P HA -0.255 nan 4.420 nan 0.000 0.216 191 P C 1.017 177.624 177.300 -1.156 0.000 1.150 191 P CA 1.747 64.233 63.100 -1.024 0.000 0.843 191 P CB 0.042 31.112 31.700 -1.049 0.000 0.787 192 E N 1.202 120.953 120.200 -0.749 0.000 2.153 192 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 192 E C 2.222 178.654 176.600 -0.280 0.000 0.988 192 E CA 1.451 57.630 56.400 -0.369 0.000 0.811 192 E CB -1.175 28.540 29.700 0.025 0.000 0.746 192 E HN 0.431 nan 8.360 nan 0.000 0.466 193 I N -2.328 118.062 120.570 -0.300 0.000 2.731 193 I HA 0.086 4.255 4.170 -0.002 0.000 0.260 193 I C 2.865 178.840 176.117 -0.237 0.000 1.138 193 I CA 0.430 61.599 61.300 -0.217 0.000 1.461 193 I CB -0.380 37.428 38.000 -0.321 0.000 1.128 193 I HN -0.083 nan 8.210 nan 0.000 0.438 194 M N 1.425 120.826 119.600 -0.332 0.000 2.267 194 M HA -0.071 4.407 4.480 -0.002 0.000 0.263 194 M C 0.975 177.166 176.300 -0.182 0.000 1.063 194 M CA 1.897 57.039 55.300 -0.263 0.000 1.090 194 M CB 0.109 32.501 32.600 -0.347 0.000 1.392 194 M HN 0.362 nan 8.290 nan 0.000 0.422 195 L N 0.348 121.360 121.223 -0.353 0.000 3.267 195 L HA 0.245 4.584 4.340 -0.002 0.000 0.289 195 L C -0.309 176.503 176.870 -0.097 0.000 1.260 195 L CA -0.512 54.186 54.840 -0.237 0.000 1.034 195 L CB 0.022 41.864 42.059 -0.362 0.000 1.413 195 L HN 0.265 nan 8.230 nan 0.000 0.594 196 N N 0.319 118.981 118.700 -0.064 0.000 2.678 196 N HA -0.250 4.489 4.740 -0.002 0.000 0.268 196 N C 0.313 175.964 175.510 0.236 0.000 1.010 196 N CA 0.678 53.780 53.050 0.087 0.000 0.784 196 N CB -0.627 37.919 38.487 0.098 0.000 0.905 196 N HN 0.489 nan 8.380 nan 0.000 0.552 197 W N 0.085 121.412 121.300 0.044 0.000 2.481 197 W HA 0.183 4.842 4.660 -0.002 0.000 0.293 197 W C 1.782 178.319 176.519 0.029 0.000 1.201 197 W CA 0.632 57.993 57.345 0.027 0.000 1.328 197 W CB -0.112 29.350 29.460 0.004 0.000 1.112 197 W HN 0.448 nan 8.180 nan 0.000 0.546 198 M N -2.817 116.963 119.600 0.300 0.000 3.517 198 M HA 0.342 4.821 4.480 -0.002 0.000 0.293 198 M C -1.158 175.295 176.300 0.256 0.000 1.404 198 M CA -0.761 54.646 55.300 0.178 0.000 0.837 198 M CB 1.740 34.410 32.600 0.118 0.000 1.756 198 M HN -0.190 nan 8.290 nan 0.000 0.474 199 H N 1.647 120.748 119.070 0.052 0.000 3.015 199 H HA 0.279 4.834 4.556 -0.002 0.000 0.268 199 H C -1.042 174.265 175.328 -0.036 0.000 1.113 199 H CA -0.473 55.553 56.048 -0.038 0.000 1.479 199 H CB -0.157 29.559 29.762 -0.077 0.000 1.493 199 H HN 0.487 nan 8.280 nan 0.000 0.486 200 Y N 2.799 123.175 120.300 0.127 0.000 2.296 200 Y HA 0.172 4.721 4.550 -0.002 0.000 0.343 200 Y C 0.012 175.940 175.900 0.047 0.000 1.292 200 Y CA -1.118 57.024 58.100 0.069 0.000 1.490 200 Y CB 0.572 39.052 38.460 0.034 0.000 1.359 200 Y HN 0.686 nan 8.280 nan 0.000 0.599 201 N N -1.867 117.004 118.700 0.284 0.000 3.204 201 N HA 0.143 4.882 4.740 -0.002 0.000 0.285 201 N C -0.023 175.590 175.510 0.171 0.000 1.536 201 N CA -0.513 52.619 53.050 0.138 0.000 0.832 201 N CB 0.422 38.929 38.487 0.033 0.000 1.645 201 N HN 0.693 nan 8.380 nan 0.000 0.586 202 Q N -1.202 118.584 119.800 -0.023 0.000 2.325 202 Q HA -0.217 4.122 4.340 -0.002 0.000 0.211 202 Q C 0.891 176.865 176.000 -0.043 0.000 0.988 202 Q CA 2.263 57.915 55.803 -0.252 0.000 0.887 202 Q CB -1.126 27.091 28.738 -0.869 0.000 0.915 202 Q HN 0.847 nan 8.270 nan 0.000 0.440 203 T N -0.588 114.002 114.554 0.061 0.000 2.946 203 T HA -0.097 4.252 4.350 -0.002 0.000 0.271 203 T C 1.926 176.748 174.700 0.204 0.000 1.104 203 T CA 1.083 63.273 62.100 0.150 0.000 1.114 203 T CB -0.678 68.277 68.868 0.144 0.000 0.867 203 T HN 0.394 nan 8.240 nan 0.000 0.513 204 V N -0.148 119.872 119.914 0.177 0.000 2.626 204 V HA -0.084 4.035 4.120 -0.002 0.000 0.252 204 V C 1.989 178.211 176.094 0.214 0.000 1.067 204 V CA 1.708 64.102 62.300 0.156 0.000 1.081 204 V CB -0.660 31.182 31.823 0.031 0.000 0.686 204 V HN 0.236 nan 8.190 nan 0.000 0.468 205 D N 0.761 121.308 120.400 0.245 0.000 2.149 205 D HA -0.018 4.621 4.640 -0.002 0.000 0.201 205 D C 2.269 178.698 176.300 0.216 0.000 0.972 205 D CA 1.277 55.420 54.000 0.239 0.000 0.835 205 D CB -0.077 40.923 40.800 0.333 0.000 0.966 205 D HN 0.404 nan 8.370 nan 0.000 0.476 206 I N 0.676 121.397 120.570 0.252 0.000 2.208 206 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 206 I C 2.384 178.625 176.117 0.207 0.000 1.097 206 I CA 0.847 62.266 61.300 0.198 0.000 1.363 206 I CB -0.972 37.150 38.000 0.204 0.000 1.051 206 I HN 0.278 nan 8.210 nan 0.000 0.413 207 W N 2.179 123.545 121.300 0.109 0.000 2.355 207 W HA -0.215 4.444 4.660 -0.002 0.000 0.309 207 W C 2.586 179.184 176.519 0.131 0.000 1.206 207 W CA 1.833 59.250 57.345 0.121 0.000 1.284 207 W CB -0.368 29.153 29.460 0.102 0.000 1.145 207 W HN 0.105 nan 8.180 nan 0.000 0.502 208 S N 0.855 116.769 115.700 0.358 0.000 2.370 208 S HA -0.203 4.266 4.470 -0.002 0.000 0.226 208 S C 1.883 176.552 174.600 0.116 0.000 1.033 208 S CA 1.806 60.166 58.200 0.265 0.000 1.011 208 S CB -0.826 62.480 63.200 0.178 0.000 0.852 208 S HN 0.127 nan 8.310 nan 0.000 0.457 209 V N 1.804 121.751 119.914 0.055 0.000 2.332 209 V HA -0.184 3.935 4.120 -0.002 0.000 0.248 209 V C 2.636 178.716 176.094 -0.024 0.000 1.055 209 V CA 1.941 64.241 62.300 0.001 0.000 1.038 209 V CB -1.611 30.213 31.823 0.001 0.000 0.651 209 V HN 0.593 nan 8.190 nan 0.000 0.450 210 G N -0.954 107.804 108.800 -0.070 0.000 2.446 210 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.217 210 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.217 210 G C 1.736 176.533 174.900 -0.172 0.000 1.168 210 G CA 1.403 46.404 45.100 -0.165 0.000 0.771 210 G HN 0.550 nan 8.290 nan 0.000 0.551 211 C N 0.351 119.577 119.300 -0.123 0.000 2.429 211 C HA 0.048 4.507 4.460 -0.002 0.000 0.277 211 C C 2.838 177.879 174.990 0.086 0.000 1.262 211 C CA 0.441 59.444 59.018 -0.025 0.000 1.733 211 C CB -1.022 26.828 27.740 0.184 0.000 2.010 211 C HN 0.463 nan 8.230 nan 0.000 0.483 212 I N 0.396 121.042 120.570 0.127 0.000 2.163 212 I HA -0.270 3.899 4.170 -0.002 0.000 0.240 212 I C 2.702 178.820 176.117 0.002 0.000 1.081 212 I CA 1.747 63.093 61.300 0.076 0.000 1.353 212 I CB -0.525 37.460 38.000 -0.025 0.000 1.054 212 I HN 0.344 nan 8.210 nan 0.000 0.407 213 M N 0.840 120.417 119.600 -0.038 0.000 2.149 213 M HA -0.237 4.242 4.480 -0.002 0.000 0.261 213 M C 2.379 178.595 176.300 -0.139 0.000 1.064 213 M CA 2.208 57.469 55.300 -0.064 0.000 1.102 213 M CB -0.128 32.426 32.600 -0.077 0.000 1.369 213 M HN 0.284 nan 8.290 nan 0.000 0.408 214 A N -0.125 122.573 122.820 -0.203 0.000 1.902 214 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 214 A C 1.943 179.453 177.584 -0.124 0.000 1.181 214 A CA 2.049 53.920 52.037 -0.278 0.000 0.623 214 A CB -0.914 17.920 19.000 -0.276 0.000 0.818 214 A HN 0.705 nan 8.150 nan 0.000 0.443 215 E N -0.162 120.000 120.200 -0.063 0.000 2.110 215 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 215 E C 1.866 178.465 176.600 -0.002 0.000 0.988 215 E CA 1.142 57.532 56.400 -0.016 0.000 0.804 215 E CB -0.203 29.531 29.700 0.056 0.000 0.745 215 E HN 0.663 nan 8.360 nan 0.000 0.458 216 L N 0.413 121.635 121.223 -0.002 0.000 2.201 216 L HA -0.142 4.197 4.340 -0.002 0.000 0.212 216 L C 2.381 179.262 176.870 0.017 0.000 1.105 216 L CA 0.540 55.392 54.840 0.020 0.000 0.775 216 L CB -0.277 41.803 42.059 0.036 0.000 0.913 216 L HN 0.230 nan 8.230 nan 0.000 0.440 217 L N -0.539 120.671 121.223 -0.022 0.000 2.095 217 L HA -0.091 4.248 4.340 -0.002 0.000 0.204 217 L C 2.664 179.539 176.870 0.007 0.000 1.080 217 L CA 1.741 56.567 54.840 -0.024 0.000 0.759 217 L CB -0.594 41.395 42.059 -0.117 0.000 0.914 217 L HN 0.401 nan 8.230 nan 0.000 0.439 218 T N -4.518 110.045 114.554 0.015 0.000 3.037 218 T HA 0.201 4.550 4.350 -0.002 0.000 0.251 218 T C 1.484 176.191 174.700 0.011 0.000 1.079 218 T CA 0.543 62.663 62.100 0.034 0.000 1.067 218 T CB 0.652 69.557 68.868 0.061 0.000 0.948 218 T HN 0.416 nan 8.240 nan 0.000 0.496 219 G N 1.864 110.668 108.800 0.007 0.000 2.148 219 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.254 219 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.254 219 G C 0.037 174.933 174.900 -0.008 0.000 0.981 219 G CA -0.021 45.084 45.100 0.008 0.000 0.670 219 G HN 0.678 nan 8.290 nan 0.000 0.528 220 R N -0.219 120.263 120.500 -0.031 0.000 2.837 220 R HA 0.595 4.934 4.340 -0.002 0.000 0.271 220 R C -0.055 176.172 176.300 -0.122 0.000 0.993 220 R CA -0.480 55.577 56.100 -0.073 0.000 0.931 220 R CB 0.451 30.697 30.300 -0.089 0.000 1.206 220 R HN 0.126 nan 8.270 nan 0.000 0.474 221 T N 2.239 116.671 114.554 -0.204 0.000 2.916 221 T HA 0.012 4.361 4.350 -0.002 0.000 0.303 221 T C 1.535 176.002 174.700 -0.388 0.000 1.025 221 T CA -0.206 61.696 62.100 -0.330 0.000 1.142 221 T CB 0.581 69.061 68.868 -0.645 0.000 0.947 221 T HN 0.342 nan 8.240 nan 0.000 0.544 222 L N 2.472 123.429 121.223 -0.443 0.000 2.023 222 L HA 0.228 4.567 4.340 -0.002 0.000 0.205 222 L C 0.401 176.779 176.870 -0.820 0.000 1.073 222 L CA 1.773 56.214 54.840 -0.664 0.000 0.745 222 L CB -0.210 41.332 42.059 -0.863 0.000 0.900 222 L HN 0.628 nan 8.230 nan 0.000 0.435 223 F N 1.301 121.091 119.950 -0.267 0.000 2.471 223 F HA 0.396 4.922 4.527 -0.002 0.000 0.318 223 F C -2.030 173.486 175.800 -0.473 0.000 1.308 223 F CA -2.735 55.127 58.000 -0.231 0.000 1.162 223 F CB -0.056 38.914 39.000 -0.051 0.000 1.383 223 F HN 0.066 nan 8.300 nan 0.000 0.552 224 P HA 0.128 nan 4.420 nan 0.000 0.230 224 P C 0.610 177.740 177.300 -0.283 0.000 1.791 224 P CA 0.272 62.632 63.100 -1.234 0.000 1.020 224 P CB 0.301 31.346 31.700 -1.093 0.000 1.977 225 G N 1.361 110.183 108.800 0.036 0.000 2.544 225 G HA2 0.191 4.150 3.960 -0.002 0.000 0.242 225 G HA3 0.191 4.150 3.960 -0.002 0.000 0.242 225 G C 1.161 176.341 174.900 0.466 0.000 1.247 225 G CA -0.181 45.069 45.100 0.251 0.000 0.840 225 G HN 0.338 nan 8.290 nan 0.000 0.578 226 T N -2.203 112.573 114.554 0.370 0.000 3.148 226 T HA 0.239 4.588 4.350 -0.002 0.000 0.253 226 T C 0.353 175.209 174.700 0.259 0.000 1.134 226 T CA 0.690 63.023 62.100 0.388 0.000 1.051 226 T CB -0.457 68.526 68.868 0.192 0.000 0.959 226 T HN 0.847 nan 8.240 nan 0.000 0.525 227 D N -2.140 118.386 120.400 0.209 0.000 2.913 227 D HA 0.159 4.798 4.640 -0.002 0.000 0.293 227 D C -0.010 176.380 176.300 0.151 0.000 1.238 227 D CA -0.847 53.263 54.000 0.182 0.000 0.738 227 D CB 0.031 40.932 40.800 0.168 0.000 1.254 227 D HN -0.094 nan 8.370 nan 0.000 0.429 228 H N -0.180 118.903 119.070 0.021 0.000 2.289 228 H HA -0.121 4.434 4.556 -0.002 0.000 0.294 228 H C 1.718 177.053 175.328 0.011 0.000 1.095 228 H CA 2.263 58.307 56.048 -0.008 0.000 1.256 228 H CB -0.228 29.507 29.762 -0.046 0.000 1.359 228 H HN 0.375 nan 8.280 nan 0.000 0.487 229 I N 0.343 121.005 120.570 0.153 0.000 2.142 229 I HA -0.210 3.959 4.170 -0.002 0.000 0.240 229 I C 2.220 178.417 176.117 0.132 0.000 1.078 229 I CA 1.596 62.974 61.300 0.130 0.000 1.343 229 I CB -1.173 36.876 38.000 0.082 0.000 1.046 229 I HN 0.280 nan 8.210 nan 0.000 0.405 230 D N 0.508 120.979 120.400 0.118 0.000 2.149 230 D HA -0.264 4.375 4.640 -0.002 0.000 0.198 230 D C 2.264 178.625 176.300 0.102 0.000 0.990 230 D CA 1.376 55.442 54.000 0.110 0.000 0.839 230 D CB -0.017 40.851 40.800 0.114 0.000 0.948 230 D HN 0.354 nan 8.370 nan 0.000 0.460 231 Q N -0.796 119.061 119.800 0.095 0.000 2.119 231 Q HA -0.126 4.213 4.340 -0.002 0.000 0.201 231 Q C 2.183 178.180 176.000 -0.004 0.000 0.972 231 Q CA 0.873 56.715 55.803 0.065 0.000 0.847 231 Q CB -0.152 28.616 28.738 0.048 0.000 0.903 231 Q HN 0.388 nan 8.270 nan 0.000 0.433 232 L N 0.906 122.136 121.223 0.012 0.000 2.083 232 L HA -0.160 4.179 4.340 -0.002 0.000 0.209 232 L C 1.845 178.736 176.870 0.035 0.000 1.083 232 L CA 1.784 56.627 54.840 0.004 0.000 0.752 232 L CB -0.163 41.964 42.059 0.112 0.000 0.899 232 L HN 0.029 nan 8.230 nan 0.000 0.433 233 K N -0.658 119.786 120.400 0.074 0.000 2.025 233 K HA -0.106 4.213 4.320 -0.002 0.000 0.207 233 K C 2.052 178.688 176.600 0.061 0.000 1.049 233 K CA 1.695 58.026 56.287 0.073 0.000 0.933 233 K CB -0.317 32.234 32.500 0.085 0.000 0.714 233 K HN 0.326 nan 8.250 nan 0.000 0.438 234 L N 0.865 122.132 121.223 0.072 0.000 2.042 234 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 234 L C 2.346 179.292 176.870 0.126 0.000 1.076 234 L CA 1.252 56.176 54.840 0.139 0.000 0.749 234 L CB -0.538 41.658 42.059 0.229 0.000 0.893 234 L HN 0.190 nan 8.230 nan 0.000 0.432 235 I N -0.189 120.280 120.570 -0.168 0.000 2.076 235 I HA -0.341 3.828 4.170 -0.002 0.000 0.237 235 I C 2.455 178.570 176.117 -0.003 0.000 1.059 235 I CA 1.545 62.590 61.300 -0.426 0.000 1.317 235 I CB -0.364 37.329 38.000 -0.511 0.000 1.037 235 I HN 0.185 nan 8.210 nan 0.000 0.398 236 L N 0.218 121.462 121.223 0.034 0.000 2.129 236 L HA -0.242 4.097 4.340 -0.002 0.000 0.212 236 L C 2.684 179.613 176.870 0.098 0.000 1.087 236 L CA 1.075 55.968 54.840 0.089 0.000 0.757 236 L CB -0.672 41.432 42.059 0.075 0.000 0.896 236 L HN 0.259 nan 8.230 nan 0.000 0.434 237 R N 0.621 121.175 120.500 0.090 0.000 2.096 237 R HA -0.188 4.151 4.340 -0.002 0.000 0.235 237 R C 2.021 178.379 176.300 0.098 0.000 1.127 237 R CA 1.606 57.755 56.100 0.082 0.000 0.968 237 R CB -0.418 29.926 30.300 0.073 0.000 0.861 237 R HN 0.279 nan 8.270 nan 0.000 0.440 238 L N -0.479 120.833 121.223 0.149 0.000 2.145 238 L HA 0.078 4.417 4.340 -0.002 0.000 0.201 238 L C 1.712 178.737 176.870 0.259 0.000 1.075 238 L CA 1.358 56.287 54.840 0.149 0.000 0.773 238 L CB 0.022 42.189 42.059 0.180 0.000 0.936 238 L HN 0.126 nan 8.230 nan 0.000 0.451 239 V N -2.046 118.045 119.914 0.295 0.000 3.647 239 V HA 0.598 4.717 4.120 -0.002 0.000 0.279 239 V C 0.888 177.111 176.094 0.216 0.000 1.314 239 V CA 0.054 62.550 62.300 0.327 0.000 1.125 239 V CB -1.299 30.755 31.823 0.385 0.000 0.907 239 V HN 0.605 nan 8.190 nan 0.000 0.434 240 G N 1.131 110.028 108.800 0.162 0.000 2.733 240 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.686 240 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.686 240 G C -0.212 174.743 174.900 0.092 0.000 1.373 240 G CA -0.253 44.913 45.100 0.109 0.000 0.838 240 G HN 1.385 nan 8.290 nan 0.000 0.588 241 T N 0.124 114.711 114.554 0.054 0.000 2.899 241 T HA 0.616 4.964 4.350 -0.002 0.000 0.295 241 T C -1.861 172.848 174.700 0.016 0.000 1.033 241 T CA -0.745 61.372 62.100 0.028 0.000 1.084 241 T CB 1.226 70.090 68.868 -0.007 0.000 0.979 241 T HN 0.563 nan 8.240 nan 0.000 0.532 242 P HA 0.288 nan 4.420 nan 0.000 0.266 242 P C 0.552 177.826 177.300 -0.043 0.000 1.193 242 P CA -0.042 63.032 63.100 -0.044 0.000 0.770 242 P CB 0.088 31.702 31.700 -0.143 0.000 0.836 243 G N 0.563 109.345 108.800 -0.030 0.000 2.537 243 G HA2 0.411 4.370 3.960 -0.002 0.000 0.297 243 G HA3 0.411 4.370 3.960 -0.002 0.000 0.297 243 G C 0.999 175.872 174.900 -0.046 0.000 1.310 243 G CA -0.065 45.019 45.100 -0.027 0.000 1.027 243 G HN 0.469 nan 8.290 nan 0.000 0.505 244 A N -0.725 122.072 122.820 -0.037 0.000 1.902 244 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 244 A C 2.048 179.605 177.584 -0.045 0.000 1.181 244 A CA 2.045 54.056 52.037 -0.044 0.000 0.623 244 A CB -0.556 18.424 19.000 -0.032 0.000 0.818 244 A HN 0.739 nan 8.150 nan 0.000 0.443 245 E N -0.595 119.586 120.200 -0.031 0.000 2.077 245 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 245 E C 1.900 178.478 176.600 -0.036 0.000 0.989 245 E CA 1.258 57.642 56.400 -0.026 0.000 0.800 245 E CB -0.341 29.353 29.700 -0.010 0.000 0.746 245 E HN 0.485 nan 8.360 nan 0.000 0.452 246 L N 1.209 122.406 121.223 -0.043 0.000 2.093 246 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 246 L C 2.077 178.874 176.870 -0.122 0.000 1.085 246 L CA 1.321 56.124 54.840 -0.061 0.000 0.755 246 L CB -0.263 41.764 42.059 -0.053 0.000 0.904 246 L HN 0.097 nan 8.230 nan 0.000 0.435 247 L N -0.681 120.460 121.223 -0.137 0.000 2.042 247 L HA -0.256 4.083 4.340 -0.002 0.000 0.210 247 L C 2.483 179.271 176.870 -0.136 0.000 1.076 247 L CA 1.532 56.267 54.840 -0.174 0.000 0.749 247 L CB -0.645 41.327 42.059 -0.146 0.000 0.893 247 L HN 0.218 nan 8.230 nan 0.000 0.432 248 K N 0.253 120.598 120.400 -0.093 0.000 2.280 248 K HA -0.161 4.158 4.320 -0.002 0.000 0.202 248 K C 1.862 178.419 176.600 -0.070 0.000 1.047 248 K CA 1.094 57.337 56.287 -0.072 0.000 0.942 248 K CB -0.009 32.460 32.500 -0.052 0.000 0.739 248 K HN 0.331 nan 8.250 nan 0.000 0.457 249 K N 0.397 120.753 120.400 -0.072 0.000 2.400 249 K HA 0.102 4.421 4.320 -0.002 0.000 0.194 249 K C 0.370 176.931 176.600 -0.065 0.000 1.033 249 K CA 0.236 56.489 56.287 -0.056 0.000 1.021 249 K CB 0.322 32.805 32.500 -0.028 0.000 0.808 249 K HN 0.082 nan 8.250 nan 0.000 0.505 250 I N 2.512 123.017 120.570 -0.108 0.000 2.311 250 I HA -0.050 4.119 4.170 -0.002 0.000 0.297 250 I C 0.894 176.963 176.117 -0.080 0.000 1.131 250 I CA -0.161 61.068 61.300 -0.119 0.000 1.289 250 I CB 0.968 38.786 38.000 -0.302 0.000 1.446 250 I HN 0.131 nan 8.210 nan 0.000 0.524 251 S N 2.875 118.545 115.700 -0.049 0.000 2.365 251 S HA -0.184 4.285 4.470 -0.002 0.000 0.225 251 S C 1.261 175.850 174.600 -0.017 0.000 1.039 251 S CA 0.836 59.004 58.200 -0.053 0.000 1.033 251 S CB -0.188 62.957 63.200 -0.091 0.000 0.887 251 S HN 0.700 nan 8.310 nan 0.000 0.447 252 S N 1.917 117.632 115.700 0.024 0.000 2.507 252 S HA 0.005 4.474 4.470 -0.002 0.000 0.299 252 S C 1.183 175.791 174.600 0.013 0.000 1.214 252 S CA -0.348 57.881 58.200 0.048 0.000 1.137 252 S CB 0.189 63.461 63.200 0.121 0.000 1.009 252 S HN 0.307 nan 8.310 nan 0.000 0.512 253 E N 3.583 123.787 120.200 0.007 0.000 2.204 253 E HA -0.087 4.262 4.350 -0.002 0.000 0.194 253 E C 1.852 178.459 176.600 0.011 0.000 0.989 253 E CA 0.760 57.157 56.400 -0.005 0.000 0.824 253 E CB -0.122 29.577 29.700 -0.003 0.000 0.756 253 E HN 0.705 nan 8.360 nan 0.000 0.477 254 S N -0.197 115.524 115.700 0.035 0.000 2.345 254 S HA -0.066 4.403 4.470 -0.002 0.000 0.219 254 S C 2.029 176.683 174.600 0.090 0.000 1.031 254 S CA 1.224 59.458 58.200 0.055 0.000 0.984 254 S CB -0.135 63.097 63.200 0.055 0.000 0.874 254 S HN 0.367 nan 8.310 nan 0.000 0.451 255 A N 1.934 124.823 122.820 0.114 0.000 1.883 255 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 255 A C 2.177 179.783 177.584 0.036 0.000 1.186 255 A CA 1.903 54.050 52.037 0.182 0.000 0.624 255 A CB -0.853 18.341 19.000 0.324 0.000 0.822 255 A HN 0.619 nan 8.150 nan 0.000 0.444 256 R N -0.290 120.154 120.500 -0.094 0.000 2.127 256 R HA -0.216 4.123 4.340 -0.002 0.000 0.238 256 R C 2.025 178.271 176.300 -0.091 0.000 1.134 256 R CA 1.841 57.836 56.100 -0.176 0.000 0.975 256 R CB -0.370 29.834 30.300 -0.160 0.000 0.865 256 R HN 0.642 nan 8.270 nan 0.000 0.447 257 N N -0.371 118.321 118.700 -0.014 0.000 2.106 257 N HA -0.239 4.500 4.740 -0.002 0.000 0.188 257 N C 1.623 177.159 175.510 0.043 0.000 1.029 257 N CA 1.451 54.508 53.050 0.012 0.000 0.848 257 N CB -0.385 38.125 38.487 0.039 0.000 1.007 257 N HN 0.294 nan 8.380 nan 0.000 0.423 258 Y N 0.914 121.210 120.300 -0.008 0.000 2.224 258 Y HA -0.035 4.514 4.550 -0.002 0.000 0.289 258 Y C 1.796 177.700 175.900 0.007 0.000 1.146 258 Y CA 1.370 59.479 58.100 0.015 0.000 1.182 258 Y CB -0.342 38.149 38.460 0.053 0.000 0.983 258 Y HN 0.160 nan 8.280 nan 0.000 0.524 259 I N 0.176 120.622 120.570 -0.207 0.000 2.179 259 I HA -0.343 3.826 4.170 -0.002 0.000 0.242 259 I C 2.120 178.084 176.117 -0.255 0.000 1.088 259 I CA 1.652 62.780 61.300 -0.287 0.000 1.357 259 I CB -0.583 37.268 38.000 -0.248 0.000 1.051 259 I HN 0.224 nan 8.210 nan 0.000 0.409 260 Q N 0.398 120.089 119.800 -0.182 0.000 2.541 260 Q HA -0.108 4.231 4.340 -0.002 0.000 0.215 260 Q C 1.990 177.913 176.000 -0.128 0.000 0.977 260 Q CA 1.314 57.036 55.803 -0.135 0.000 0.934 260 Q CB -0.128 28.550 28.738 -0.100 0.000 0.988 260 Q HN 0.601 nan 8.270 nan 0.000 0.521 261 S N -0.715 114.878 115.700 -0.178 0.000 2.535 261 S HA 0.132 4.601 4.470 -0.002 0.000 0.214 261 S C 0.598 175.101 174.600 -0.161 0.000 0.980 261 S CA -0.351 57.764 58.200 -0.142 0.000 0.907 261 S CB 0.118 63.251 63.200 -0.111 0.000 0.790 261 S HN 0.147 nan 8.310 nan 0.000 0.510 262 L N 3.446 124.539 121.223 -0.216 0.000 2.292 262 L HA 0.364 4.703 4.340 -0.002 0.000 0.284 262 L C 0.358 177.173 176.870 -0.092 0.000 1.065 262 L CA -0.758 53.984 54.840 -0.163 0.000 0.806 262 L CB 1.007 42.946 42.059 -0.200 0.000 1.175 262 L HN 0.184 nan 8.230 nan 0.000 0.431 263 T N 0.282 114.802 114.554 -0.056 0.000 2.905 263 T HA 0.017 4.366 4.350 -0.002 0.000 0.299 263 T C 0.108 174.790 174.700 -0.029 0.000 1.024 263 T CA -0.527 61.553 62.100 -0.035 0.000 1.151 263 T CB 0.248 69.105 68.868 -0.018 0.000 0.987 263 T HN 0.520 nan 8.240 nan 0.000 0.535 264 Q N 2.298 122.082 119.800 -0.026 0.000 2.330 264 Q HA 0.318 4.657 4.340 -0.002 0.000 0.279 264 Q C -0.100 175.899 176.000 -0.002 0.000 1.024 264 Q CA 0.542 56.335 55.803 -0.017 0.000 0.900 264 Q CB 0.382 29.110 28.738 -0.016 0.000 1.221 264 Q HN 0.656 nan 8.270 nan 0.000 0.396 265 M N 4.348 123.953 119.600 0.008 0.000 2.457 265 M HA 0.510 4.989 4.480 -0.002 0.000 0.300 265 M C -2.401 173.920 176.300 0.034 0.000 1.141 265 M CA -2.147 53.166 55.300 0.022 0.000 0.901 265 M CB 2.229 34.846 32.600 0.029 0.000 1.687 265 M HN 0.421 nan 8.290 nan 0.000 0.449 266 P HA 0.189 nan 4.420 nan 0.000 0.281 266 P C -1.390 175.954 177.300 0.073 0.000 1.249 266 P CA -0.565 62.564 63.100 0.047 0.000 0.810 266 P CB 1.017 32.739 31.700 0.037 0.000 1.008 267 K N 3.791 124.245 120.400 0.090 0.000 2.436 267 K HA 0.095 4.414 4.320 -0.002 0.000 0.282 267 K C 0.401 177.091 176.600 0.150 0.000 1.044 267 K CA -0.030 56.342 56.287 0.141 0.000 1.028 267 K CB 0.000 32.580 32.500 0.133 0.000 0.919 267 K HN 0.411 nan 8.250 nan 0.000 0.474 268 M N 2.510 122.218 119.600 0.180 0.000 2.043 268 M HA -0.032 4.447 4.480 -0.002 0.000 0.272 268 M C 0.875 177.313 176.300 0.231 0.000 1.279 268 M CA 0.087 55.475 55.300 0.147 0.000 1.109 268 M CB 0.093 32.735 32.600 0.070 0.000 1.377 268 M HN 0.594 nan 8.290 nan 0.000 0.469 269 N N 0.532 119.328 118.700 0.161 0.000 2.437 269 N HA 0.099 4.838 4.740 -0.002 0.000 0.243 269 N C -0.070 175.591 175.510 0.252 0.000 1.041 269 N CA -0.013 53.149 53.050 0.186 0.000 0.940 269 N CB 0.485 39.026 38.487 0.089 0.000 1.133 269 N HN 0.423 nan 8.380 nan 0.000 0.506 270 F N 2.503 122.471 119.950 0.030 0.000 2.202 270 F HA -0.089 4.436 4.527 -0.002 0.000 0.301 270 F C 2.327 178.182 175.800 0.092 0.000 1.082 270 F CA 0.913 58.965 58.000 0.085 0.000 1.313 270 F CB -0.767 38.350 39.000 0.194 0.000 1.024 270 F HN 0.650 nan 8.300 nan 0.000 0.495 271 A N -0.043 122.922 122.820 0.243 0.000 1.933 271 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 271 A C 2.059 179.684 177.584 0.068 0.000 1.175 271 A CA 1.771 53.894 52.037 0.144 0.000 0.628 271 A CB -0.589 18.468 19.000 0.097 0.000 0.814 271 A HN 0.327 nan 8.150 nan 0.000 0.444 272 N N -0.447 118.269 118.700 0.027 0.000 2.422 272 N HA 0.017 4.756 4.740 -0.002 0.000 0.181 272 N C 1.448 176.885 175.510 -0.123 0.000 1.080 272 N CA 0.909 53.940 53.050 -0.031 0.000 0.893 272 N CB 0.261 38.734 38.487 -0.023 0.000 0.973 272 N HN 0.299 nan 8.380 nan 0.000 0.456 273 V N -0.099 119.676 119.914 -0.231 0.000 2.426 273 V HA 0.019 4.138 4.120 -0.002 0.000 0.242 273 V C 0.336 176.053 176.094 -0.628 0.000 1.036 273 V CA 1.010 62.987 62.300 -0.539 0.000 1.044 273 V CB -0.243 31.013 31.823 -0.946 0.000 0.688 273 V HN 0.033 nan 8.190 nan 0.000 0.462 274 F N 0.777 120.666 119.950 -0.102 0.000 2.611 274 F HA 0.460 4.986 4.527 -0.002 0.000 0.321 274 F C 0.418 176.188 175.800 -0.050 0.000 1.208 274 F CA -0.901 57.045 58.000 -0.089 0.000 1.249 274 F CB -0.858 38.086 39.000 -0.094 0.000 1.514 274 F HN -0.030 nan 8.300 nan 0.000 0.561 275 I N 1.401 121.998 120.570 0.045 0.000 2.752 275 I HA 0.094 4.263 4.170 -0.002 0.000 0.289 275 I C 1.467 177.612 176.117 0.048 0.000 1.197 275 I CA 1.067 62.388 61.300 0.034 0.000 1.432 275 I CB -0.050 37.948 38.000 -0.004 0.000 1.359 275 I HN 0.753 nan 8.210 nan 0.000 0.571 276 G N 4.024 112.849 108.800 0.042 0.000 2.225 276 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.254 276 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.254 276 G C 0.432 175.355 174.900 0.038 0.000 0.988 276 G CA -0.038 45.082 45.100 0.034 0.000 0.625 276 G HN 1.021 nan 8.290 nan 0.000 0.527 277 A N 0.147 122.998 122.820 0.053 0.000 2.386 277 A HA 0.537 4.856 4.320 -0.002 0.000 0.248 277 A C 0.737 178.331 177.584 0.017 0.000 1.082 277 A CA 0.454 52.508 52.037 0.029 0.000 0.789 277 A CB 0.221 19.234 19.000 0.020 0.000 1.025 277 A HN 0.831 nan 8.150 nan 0.000 0.490 278 N N 1.809 120.515 118.700 0.011 0.000 2.411 278 N HA 0.029 4.768 4.740 -0.002 0.000 0.265 278 N C -1.807 173.700 175.510 -0.005 0.000 1.266 278 N CA -1.390 51.680 53.050 0.034 0.000 0.889 278 N CB 0.745 39.306 38.487 0.123 0.000 1.069 278 N HN 0.193 nan 8.380 nan 0.000 0.476 279 P HA -0.143 nan 4.420 nan 0.000 0.218 279 P C 1.303 178.604 177.300 0.000 0.000 1.146 279 P CA 1.126 64.235 63.100 0.016 0.000 0.820 279 P CB 0.262 31.978 31.700 0.027 0.000 0.778 280 L N -1.982 119.252 121.223 0.020 0.000 2.240 280 L HA -0.043 4.296 4.340 -0.002 0.000 0.211 280 L C 2.356 179.089 176.870 -0.230 0.000 1.106 280 L CA 1.013 55.889 54.840 0.060 0.000 0.793 280 L CB -0.819 41.380 42.059 0.232 0.000 0.927 280 L HN -0.026 nan 8.230 nan 0.000 0.446 281 A N -0.204 122.328 122.820 -0.481 0.000 1.872 281 A HA -0.098 4.221 4.320 -0.002 0.000 0.214 281 A C 2.306 179.596 177.584 -0.490 0.000 1.187 281 A CA 1.229 52.718 52.037 -0.914 0.000 0.614 281 A CB -0.655 17.914 19.000 -0.718 0.000 0.826 281 A HN 0.126 nan 8.150 nan 0.000 0.442 282 V N 0.755 120.524 119.914 -0.243 0.000 2.255 282 V HA -0.320 3.799 4.120 -0.002 0.000 0.247 282 V C 2.364 178.424 176.094 -0.056 0.000 1.051 282 V CA 2.662 64.924 62.300 -0.064 0.000 1.018 282 V CB -0.922 30.946 31.823 0.075 0.000 0.641 282 V HN 0.760 nan 8.190 nan 0.000 0.445 283 D N -0.355 120.006 120.400 -0.065 0.000 2.104 283 D HA -0.219 4.420 4.640 -0.002 0.000 0.194 283 D C 1.979 178.225 176.300 -0.089 0.000 0.994 283 D CA 1.554 55.535 54.000 -0.031 0.000 0.830 283 D CB -0.170 40.681 40.800 0.086 0.000 0.959 283 D HN 0.278 nan 8.370 nan 0.000 0.452 284 L N 0.182 121.249 121.223 -0.260 0.000 2.046 284 L HA -0.047 4.292 4.340 -0.002 0.000 0.208 284 L C 2.102 178.828 176.870 -0.240 0.000 1.077 284 L CA 1.447 56.025 54.840 -0.436 0.000 0.747 284 L CB -0.531 41.072 42.059 -0.761 0.000 0.896 284 L HN 0.231 nan 8.230 nan 0.000 0.432 285 L N -0.706 120.387 121.223 -0.218 0.000 2.131 285 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 285 L C 2.429 179.316 176.870 0.029 0.000 1.092 285 L CA 1.323 56.108 54.840 -0.090 0.000 0.759 285 L CB -0.452 41.534 42.059 -0.121 0.000 0.903 285 L HN 0.413 nan 8.230 nan 0.000 0.435 286 E N -0.448 119.661 120.200 -0.153 0.000 2.208 286 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 286 E C 1.880 178.373 176.600 -0.179 0.000 0.988 286 E CA 0.476 56.615 56.400 -0.434 0.000 0.828 286 E CB 0.179 29.525 29.700 -0.590 0.000 0.763 286 E HN 0.336 nan 8.360 nan 0.000 0.478 287 K N 0.167 120.512 120.400 -0.091 0.000 2.243 287 K HA 0.064 4.383 4.320 -0.002 0.000 0.201 287 K C 1.902 178.514 176.600 0.020 0.000 1.051 287 K CA 0.723 57.000 56.287 -0.017 0.000 0.970 287 K CB 0.062 32.571 32.500 0.016 0.000 0.755 287 K HN 0.221 nan 8.250 nan 0.000 0.465 288 M N 0.234 119.833 119.600 -0.002 0.000 2.299 288 M HA 0.049 4.528 4.480 -0.002 0.000 0.264 288 M C 1.012 177.329 176.300 0.028 0.000 1.095 288 M CA 0.842 56.155 55.300 0.022 0.000 1.165 288 M CB -0.069 32.515 32.600 -0.027 0.000 1.349 288 M HN -0.115 nan 8.290 nan 0.000 0.446 289 L N 2.004 123.209 121.223 -0.029 0.000 2.533 289 L HA 0.149 4.488 4.340 -0.002 0.000 0.239 289 L C -0.718 176.268 176.870 0.193 0.000 1.376 289 L CA -0.543 54.227 54.840 -0.117 0.000 1.240 289 L CB -0.821 41.192 42.059 -0.076 0.000 1.487 289 L HN -0.025 nan 8.230 nan 0.000 0.419 290 V N 1.204 121.299 119.914 0.302 0.000 2.370 290 V HA 0.063 4.182 4.120 -0.002 0.000 0.279 290 V C 1.059 177.420 176.094 0.444 0.000 1.029 290 V CA -0.507 61.976 62.300 0.304 0.000 0.870 290 V CB 2.134 34.070 31.823 0.189 0.000 0.984 290 V HN 0.401 nan 8.190 nan 0.000 0.451 291 L N 3.252 124.708 121.223 0.389 0.000 2.013 291 L HA -0.072 4.267 4.340 -0.002 0.000 0.212 291 L C 1.302 178.307 176.870 0.225 0.000 1.073 291 L CA 1.840 56.867 54.840 0.313 0.000 0.753 291 L CB -0.400 41.802 42.059 0.237 0.000 0.890 291 L HN 0.771 nan 8.230 nan 0.000 0.432 292 D N -1.191 119.318 120.400 0.182 0.000 2.338 292 D HA 0.007 4.646 4.640 -0.002 0.000 0.255 292 D C 1.463 177.854 176.300 0.152 0.000 1.237 292 D CA 0.750 54.834 54.000 0.140 0.000 0.883 292 D CB 1.202 42.060 40.800 0.097 0.000 1.087 292 D HN 0.394 nan 8.370 nan 0.000 0.485 293 S N 2.958 118.748 115.700 0.150 0.000 2.400 293 S HA -0.214 4.255 4.470 -0.002 0.000 0.232 293 S C 1.229 175.904 174.600 0.125 0.000 1.025 293 S CA 0.894 59.185 58.200 0.151 0.000 0.993 293 S CB 0.028 63.312 63.200 0.140 0.000 0.808 293 S HN 0.471 nan 8.310 nan 0.000 0.478 294 D N 1.858 122.318 120.400 0.100 0.000 2.218 294 D HA -0.010 4.629 4.640 -0.002 0.000 0.204 294 D C 1.496 177.845 176.300 0.081 0.000 0.976 294 D CA 1.000 55.048 54.000 0.080 0.000 0.853 294 D CB -0.134 40.702 40.800 0.060 0.000 0.939 294 D HN 0.608 nan 8.370 nan 0.000 0.481 295 K N 0.230 120.684 120.400 0.090 0.000 2.387 295 K HA 0.133 4.452 4.320 -0.002 0.000 0.198 295 K C 0.788 177.448 176.600 0.100 0.000 1.022 295 K CA -0.295 56.042 56.287 0.084 0.000 1.128 295 K CB 0.969 33.513 32.500 0.074 0.000 0.853 295 K HN -0.073 nan 8.250 nan 0.000 0.523 296 R N 1.689 122.263 120.500 0.124 0.000 2.539 296 R HA 0.222 4.561 4.340 -0.002 0.000 0.275 296 R C -0.044 176.329 176.300 0.121 0.000 1.077 296 R CA -0.238 55.948 56.100 0.143 0.000 1.097 296 R CB 0.568 30.982 30.300 0.191 0.000 1.018 296 R HN 0.096 nan 8.270 nan 0.000 0.483 297 I N 2.863 123.501 120.570 0.113 0.000 2.692 297 I HA -0.023 4.146 4.170 -0.002 0.000 0.284 297 I C 0.484 176.674 176.117 0.121 0.000 1.159 297 I CA 0.295 61.660 61.300 0.107 0.000 1.423 297 I CB 0.935 38.995 38.000 0.099 0.000 1.380 297 I HN 0.765 nan 8.210 nan 0.000 0.580 298 T N 3.734 118.359 114.554 0.118 0.000 2.847 298 T HA 0.429 4.778 4.350 -0.002 0.000 0.279 298 T C 1.044 175.817 174.700 0.121 0.000 0.984 298 T CA -0.177 62.003 62.100 0.134 0.000 0.988 298 T CB 1.617 70.558 68.868 0.123 0.000 1.040 298 T HN 0.701 nan 8.240 nan 0.000 0.528 299 A N 1.097 123.990 122.820 0.123 0.000 1.877 299 A HA 0.185 4.504 4.320 -0.002 0.000 0.216 299 A C 2.660 180.273 177.584 0.049 0.000 1.186 299 A CA 1.822 53.889 52.037 0.051 0.000 0.620 299 A CB -1.594 17.392 19.000 -0.022 0.000 0.822 299 A HN 1.256 nan 8.150 nan 0.000 0.443 300 A N -0.738 122.125 122.820 0.072 0.000 1.908 300 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 300 A C 2.132 179.767 177.584 0.086 0.000 1.181 300 A CA 1.908 53.992 52.037 0.078 0.000 0.627 300 A CB -0.613 18.440 19.000 0.088 0.000 0.818 300 A HN 0.649 nan 8.150 nan 0.000 0.445 301 Q N -0.810 119.046 119.800 0.094 0.000 2.079 301 Q HA -0.015 4.324 4.340 -0.002 0.000 0.200 301 Q C 2.417 178.495 176.000 0.130 0.000 0.974 301 Q CA 1.378 57.242 55.803 0.102 0.000 0.840 301 Q CB -0.385 28.415 28.738 0.103 0.000 0.898 301 Q HN 0.686 nan 8.270 nan 0.000 0.430 302 A N 0.751 123.656 122.820 0.142 0.000 1.902 302 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 302 A C 2.025 179.777 177.584 0.281 0.000 1.181 302 A CA 1.066 53.231 52.037 0.213 0.000 0.623 302 A CB -0.720 18.386 19.000 0.177 0.000 0.818 302 A HN 0.324 nan 8.150 nan 0.000 0.443 303 L N -0.979 120.319 121.223 0.126 0.000 2.187 303 L HA -0.195 4.144 4.340 -0.002 0.000 0.213 303 L C 2.565 179.350 176.870 -0.141 0.000 1.100 303 L CA 0.960 55.843 54.840 0.072 0.000 0.765 303 L CB -0.316 41.777 42.059 0.057 0.000 0.904 303 L HN 0.452 nan 8.230 nan 0.000 0.437 304 A N -2.319 120.405 122.820 -0.159 0.000 2.337 304 A HA -0.019 4.300 4.320 -0.002 0.000 0.227 304 A C 0.700 178.274 177.584 -0.016 0.000 1.259 304 A CA -0.197 51.646 52.037 -0.324 0.000 0.870 304 A CB -0.612 18.325 19.000 -0.104 0.000 0.927 304 A HN 0.294 nan 8.150 nan 0.000 0.497 305 H N 0.062 119.171 119.070 0.065 0.000 2.582 305 H HA 0.406 4.961 4.556 -0.002 0.000 0.345 305 H C 1.360 176.741 175.328 0.088 0.000 1.104 305 H CA 0.359 56.466 56.048 0.098 0.000 1.390 305 H CB 1.431 31.280 29.762 0.145 0.000 1.461 305 H HN 0.147 nan 8.280 nan 0.000 0.551 306 A N 5.011 127.736 122.820 -0.159 0.000 2.042 306 A HA -0.287 4.032 4.320 -0.002 0.000 0.222 306 A C 1.871 179.536 177.584 0.136 0.000 1.167 306 A CA 1.582 53.610 52.037 -0.014 0.000 0.649 306 A CB -1.019 17.907 19.000 -0.124 0.000 0.809 306 A HN 0.844 nan 8.150 nan 0.000 0.457 307 Y N -1.063 119.347 120.300 0.183 0.000 2.483 307 Y HA -0.092 4.457 4.550 -0.002 0.000 0.291 307 Y C 0.643 176.324 175.900 -0.366 0.000 1.143 307 Y CA 0.895 58.885 58.100 -0.184 0.000 1.289 307 Y CB -0.187 37.986 38.460 -0.477 0.000 0.983 307 Y HN 0.291 nan 8.280 nan 0.000 0.556 308 F N -1.256 118.773 119.950 0.132 0.000 2.708 308 F HA 0.426 4.952 4.527 -0.002 0.000 0.300 308 F C 1.796 177.619 175.800 0.038 0.000 1.118 308 F CA -0.099 57.937 58.000 0.061 0.000 1.307 308 F CB -0.780 38.354 39.000 0.224 0.000 0.986 308 F HN 0.040 nan 8.300 nan 0.000 0.522 309 A N 0.010 122.897 122.820 0.112 0.000 1.873 309 A HA -0.287 4.032 4.320 -0.002 0.000 0.218 309 A C 2.155 179.730 177.584 -0.016 0.000 1.193 309 A CA 1.922 54.003 52.037 0.074 0.000 0.629 309 A CB -0.529 18.479 19.000 0.013 0.000 0.826 309 A HN 0.333 nan 8.150 nan 0.000 0.447 310 Q N -1.637 118.067 119.800 -0.161 0.000 2.197 310 Q HA -0.181 4.158 4.340 -0.002 0.000 0.207 310 Q C 1.541 177.252 176.000 -0.483 0.000 0.984 310 Q CA 2.131 57.708 55.803 -0.376 0.000 0.869 310 Q CB -0.419 27.954 28.738 -0.609 0.000 0.906 310 Q HN 0.878 nan 8.270 nan 0.000 0.426 311 Y N -2.297 117.912 120.300 -0.150 0.000 2.535 311 Y HA 0.158 4.707 4.550 -0.002 0.000 0.266 311 Y C 0.642 176.331 175.900 -0.351 0.000 1.088 311 Y CA -0.386 57.483 58.100 -0.385 0.000 1.285 311 Y CB -0.272 37.677 38.460 -0.852 0.000 1.166 311 Y HN 0.084 nan 8.280 nan 0.000 0.525 312 H N 1.935 120.965 119.070 -0.067 0.000 3.115 312 H HA 0.092 4.647 4.556 -0.002 0.000 0.324 312 H C -0.686 174.715 175.328 0.121 0.000 1.007 312 H CA 0.516 56.644 56.048 0.134 0.000 1.385 312 H CB 0.225 30.106 29.762 0.197 0.000 1.351 312 H HN 0.114 nan 8.280 nan 0.000 0.592 313 D N 6.465 126.708 120.400 -0.262 0.000 2.351 313 D HA 0.099 4.738 4.640 -0.002 0.000 0.235 313 D C -2.177 173.968 176.300 -0.259 0.000 1.331 313 D CA -1.401 52.447 54.000 -0.254 0.000 0.959 313 D CB 1.252 42.042 40.800 -0.016 0.000 1.432 313 D HN 0.378 nan 8.370 nan 0.000 0.544 314 P HA -0.093 nan 4.420 nan 0.000 0.222 314 P C 0.395 177.693 177.300 -0.004 0.000 1.142 314 P CA 0.872 63.908 63.100 -0.107 0.000 0.788 314 P CB 0.607 32.275 31.700 -0.053 0.000 0.767 315 D N -0.854 119.534 120.400 -0.019 0.000 2.349 315 D HA 0.005 4.644 4.640 -0.002 0.000 0.214 315 D C 0.319 176.636 176.300 0.027 0.000 1.063 315 D CA 0.538 54.546 54.000 0.013 0.000 0.847 315 D CB 0.043 40.846 40.800 0.004 0.000 0.933 315 D HN 0.172 nan 8.370 nan 0.000 0.513 316 D N 0.610 121.033 120.400 0.037 0.000 2.891 316 D HA 0.097 4.736 4.640 -0.002 0.000 0.332 316 D C -0.603 175.750 176.300 0.089 0.000 1.369 316 D CA -0.073 53.959 54.000 0.053 0.000 0.827 316 D CB 0.115 40.947 40.800 0.053 0.000 1.141 316 D HN -0.086 nan 8.370 nan 0.000 0.464 317 E N 1.383 121.647 120.200 0.106 0.000 3.909 317 E HA 0.176 4.525 4.350 -0.002 0.000 0.236 317 E C -2.417 174.281 176.600 0.163 0.000 1.222 317 E CA -1.389 55.098 56.400 0.145 0.000 1.205 317 E CB 1.199 30.990 29.700 0.153 0.000 1.249 317 E HN 0.263 nan 8.360 nan 0.000 0.411 318 P HA -0.049 nan 4.420 nan 0.000 0.270 318 P C 0.219 177.687 177.300 0.281 0.000 1.221 318 P CA -0.020 63.203 63.100 0.206 0.000 0.788 318 P CB 0.952 32.767 31.700 0.191 0.000 0.904 319 V N -2.271 117.770 119.914 0.213 0.000 3.193 319 V HA 0.864 4.983 4.120 -0.002 0.000 0.320 319 V C 0.022 176.156 176.094 0.067 0.000 1.112 319 V CA -1.159 61.215 62.300 0.124 0.000 1.026 319 V CB 0.881 32.734 31.823 0.049 0.000 1.128 319 V HN 0.776 nan 8.190 nan 0.000 0.452 320 A N 0.613 123.250 122.820 -0.306 0.000 2.279 320 A HA 0.615 4.934 4.320 -0.002 0.000 0.303 320 A C -0.098 177.443 177.584 -0.072 0.000 1.108 320 A CA -0.580 51.198 52.037 -0.432 0.000 0.830 320 A CB 0.110 18.538 19.000 -0.954 0.000 1.106 320 A HN 0.959 nan 8.150 nan 0.000 0.493 321 D N 0.491 120.904 120.400 0.022 0.000 2.398 321 D HA 0.364 5.003 4.640 -0.002 0.000 0.247 321 D C -2.332 174.095 176.300 0.212 0.000 1.227 321 D CA -0.836 53.231 54.000 0.112 0.000 0.980 321 D CB -0.240 40.634 40.800 0.123 0.000 1.106 321 D HN 0.210 nan 8.370 nan 0.000 0.493 322 P HA 0.002 nan 4.420 nan 0.000 0.268 322 P C -0.832 176.555 177.300 0.143 0.000 1.204 322 P CA 0.221 63.398 63.100 0.128 0.000 0.768 322 P CB 0.138 31.886 31.700 0.080 0.000 0.842 323 Y N 3.103 123.310 120.300 -0.154 0.000 2.575 323 Y HA 0.244 4.793 4.550 -0.002 0.000 0.326 323 Y C -0.318 175.494 175.900 -0.146 0.000 0.979 323 Y CA -1.350 56.525 58.100 -0.375 0.000 1.286 323 Y CB 0.313 38.413 38.460 -0.600 0.000 1.093 323 Y HN 0.268 nan 8.280 nan 0.000 0.501 324 D N 5.506 125.691 120.400 -0.358 0.000 2.346 324 D HA 0.024 4.663 4.640 -0.002 0.000 0.260 324 D C -0.219 175.821 176.300 -0.434 0.000 1.252 324 D CA 0.291 54.124 54.000 -0.279 0.000 0.895 324 D CB 0.709 41.452 40.800 -0.096 0.000 1.097 324 D HN 0.820 nan 8.370 nan 0.000 0.489 325 Q N 1.705 121.264 119.800 -0.402 0.000 2.324 325 Q HA 0.167 4.506 4.340 -0.002 0.000 0.373 325 Q C 0.402 176.181 176.000 -0.367 0.000 0.909 325 Q CA -0.514 55.042 55.803 -0.411 0.000 1.135 325 Q CB 0.205 28.629 28.738 -0.523 0.000 1.313 325 Q HN 0.264 nan 8.270 nan 0.000 0.417 326 S N 0.245 115.876 115.700 -0.114 0.000 2.453 326 S HA -0.133 4.336 4.470 -0.002 0.000 0.231 326 S C 1.522 176.109 174.600 -0.022 0.000 1.005 326 S CA 0.503 58.662 58.200 -0.068 0.000 0.949 326 S CB -0.819 62.385 63.200 0.006 0.000 0.774 326 S HN 0.646 nan 8.310 nan 0.000 0.510 327 F N 2.135 122.143 119.950 0.096 0.000 2.408 327 F HA 0.211 4.737 4.527 -0.002 0.000 0.300 327 F C 1.902 177.858 175.800 0.260 0.000 1.090 327 F CA 0.571 58.718 58.000 0.246 0.000 1.427 327 F CB -0.645 38.619 39.000 0.440 0.000 1.070 327 F HN 0.024 nan 8.300 nan 0.000 0.549 328 E N 1.060 120.797 120.200 -0.771 0.000 2.204 328 E HA -0.142 4.207 4.350 -0.002 0.000 0.195 328 E C 1.731 178.246 176.600 -0.141 0.000 0.990 328 E CA 1.405 57.492 56.400 -0.522 0.000 0.821 328 E CB -0.357 29.019 29.700 -0.540 0.000 0.750 328 E HN 0.617 nan 8.360 nan 0.000 0.477 329 S N -0.253 115.403 115.700 -0.073 0.000 2.601 329 S HA 0.307 4.776 4.470 -0.002 0.000 0.244 329 S C 0.489 175.124 174.600 0.059 0.000 1.001 329 S CA -0.561 57.633 58.200 -0.009 0.000 0.984 329 S CB 0.490 63.665 63.200 -0.042 0.000 0.842 329 S HN -0.080 nan 8.310 nan 0.000 0.474 330 R N 1.516 122.107 120.500 0.152 0.000 2.428 330 R HA 0.407 4.746 4.340 -0.002 0.000 0.294 330 R C -1.348 175.073 176.300 0.201 0.000 1.000 330 R CA -0.279 55.910 56.100 0.149 0.000 0.960 330 R CB 0.576 30.971 30.300 0.158 0.000 1.076 330 R HN 0.165 nan 8.270 nan 0.000 0.475 331 D N 4.812 125.256 120.400 0.074 0.000 2.427 331 D HA 0.294 4.933 4.640 -0.002 0.000 0.226 331 D C -0.610 175.653 176.300 -0.061 0.000 1.076 331 D CA -0.078 53.969 54.000 0.078 0.000 0.849 331 D CB 1.066 41.896 40.800 0.049 0.000 1.052 331 D HN 0.292 nan 8.370 nan 0.000 0.515 332 L N 1.219 122.364 121.223 -0.130 0.000 2.327 332 L HA 0.527 4.865 4.340 -0.002 0.000 0.258 332 L C -0.009 176.735 176.870 -0.211 0.000 1.024 332 L CA -1.052 53.546 54.840 -0.402 0.000 0.825 332 L CB 1.853 43.267 42.059 -1.075 0.000 1.386 332 L HN 0.020 nan 8.230 nan 0.000 0.417 333 L N 1.036 122.139 121.223 -0.199 0.000 2.421 333 L HA 0.323 4.662 4.340 -0.002 0.000 0.263 333 L C 1.355 178.233 176.870 0.014 0.000 1.122 333 L CA -0.451 54.362 54.840 -0.045 0.000 0.804 333 L CB 1.018 43.043 42.059 -0.056 0.000 1.150 333 L HN 0.589 nan 8.230 nan 0.000 0.457 334 I N 0.503 121.148 120.570 0.124 0.000 2.091 334 I HA -0.378 3.791 4.170 -0.002 0.000 0.240 334 I C 1.901 178.057 176.117 0.064 0.000 1.046 334 I CA 1.576 62.984 61.300 0.180 0.000 1.306 334 I CB -0.276 37.804 38.000 0.133 0.000 1.018 334 I HN 0.768 nan 8.210 nan 0.000 0.404 335 D N 0.620 121.006 120.400 -0.023 0.000 2.149 335 D HA -0.223 4.416 4.640 -0.002 0.000 0.194 335 D C 2.067 178.301 176.300 -0.110 0.000 1.001 335 D CA 1.665 55.614 54.000 -0.086 0.000 0.849 335 D CB -0.277 40.475 40.800 -0.079 0.000 0.939 335 D HN 0.543 nan 8.370 nan 0.000 0.449 336 E N -0.409 119.702 120.200 -0.149 0.000 2.072 336 E HA -0.129 4.220 4.350 -0.002 0.000 0.190 336 E C 2.200 178.662 176.600 -0.231 0.000 0.982 336 E CA 0.549 56.808 56.400 -0.235 0.000 0.803 336 E CB -0.197 29.291 29.700 -0.354 0.000 0.755 336 E HN 0.435 nan 8.360 nan 0.000 0.453 337 W N 1.718 122.949 121.300 -0.115 0.000 2.363 337 W HA -0.138 4.521 4.660 -0.002 0.000 0.296 337 W C 2.494 178.960 176.519 -0.089 0.000 1.212 337 W CA 0.672 57.939 57.345 -0.131 0.000 1.260 337 W CB 0.107 29.567 29.460 0.001 0.000 1.131 337 W HN 0.000 nan 8.180 nan 0.000 0.530 338 K N 0.104 120.530 120.400 0.042 0.000 2.026 338 K HA -0.206 4.113 4.320 -0.002 0.000 0.208 338 K C 2.331 178.909 176.600 -0.036 0.000 1.048 338 K CA 1.717 57.790 56.287 -0.356 0.000 0.929 338 K CB -0.551 31.498 32.500 -0.751 0.000 0.713 338 K HN -0.058 nan 8.250 nan 0.000 0.439 339 S N 0.632 116.317 115.700 -0.025 0.000 2.383 339 S HA -0.093 4.376 4.470 -0.002 0.000 0.229 339 S C 1.918 176.593 174.600 0.124 0.000 1.030 339 S CA 1.030 59.262 58.200 0.053 0.000 1.002 339 S CB -0.231 62.959 63.200 -0.016 0.000 0.829 339 S HN 0.326 nan 8.310 nan 0.000 0.467 340 L N 0.545 121.806 121.223 0.064 0.000 2.017 340 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 340 L C 2.792 179.866 176.870 0.341 0.000 1.073 340 L CA 1.683 56.577 54.840 0.089 0.000 0.745 340 L CB -1.229 40.672 42.059 -0.264 0.000 0.894 340 L HN 0.330 nan 8.230 nan 0.000 0.432 341 T N -1.161 113.671 114.554 0.463 0.000 2.684 341 T HA -0.285 4.064 4.350 -0.002 0.000 0.267 341 T C 1.712 176.644 174.700 0.386 0.000 1.036 341 T CA 1.684 64.134 62.100 0.582 0.000 1.148 341 T CB -0.445 68.887 68.868 0.774 0.000 0.863 341 T HN 0.279 nan 8.240 nan 0.000 0.436 342 Y N 2.381 122.769 120.300 0.147 0.000 2.165 342 Y HA -0.200 4.349 4.550 -0.001 0.000 0.286 342 Y C 2.153 177.968 175.900 -0.141 0.000 1.155 342 Y CA 1.398 59.316 58.100 -0.303 0.000 1.164 342 Y CB -0.548 37.682 38.460 -0.384 0.000 0.978 342 Y HN 0.200 nan 8.280 nan 0.000 0.513 343 D N -0.140 120.254 120.400 -0.010 0.000 2.144 343 D HA -0.166 4.473 4.640 -0.002 0.000 0.199 343 D C 1.982 178.250 176.300 -0.053 0.000 0.984 343 D CA 1.390 55.349 54.000 -0.067 0.000 0.834 343 D CB -0.066 40.761 40.800 0.046 0.000 0.955 343 D HN 0.465 nan 8.370 nan 0.000 0.465 344 E N 0.545 120.768 120.200 0.040 0.000 2.072 344 E HA -0.087 4.262 4.350 -0.002 0.000 0.191 344 E C 2.508 179.127 176.600 0.031 0.000 0.985 344 E CA 0.248 56.684 56.400 0.059 0.000 0.801 344 E CB -0.304 29.446 29.700 0.084 0.000 0.750 344 E HN 0.158 nan 8.360 nan 0.000 0.452 345 V N 2.451 122.338 119.914 -0.045 0.000 2.295 345 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 345 V C 2.553 178.607 176.094 -0.066 0.000 1.049 345 V CA 1.985 64.244 62.300 -0.069 0.000 1.024 345 V CB -0.749 30.984 31.823 -0.149 0.000 0.648 345 V HN 0.334 nan 8.190 nan 0.000 0.447 346 I N 0.181 120.604 120.570 -0.245 0.000 2.439 346 I HA -0.092 4.077 4.170 -0.002 0.000 0.251 346 I C 2.306 178.395 176.117 -0.046 0.000 1.139 346 I CA 1.794 62.978 61.300 -0.193 0.000 1.438 346 I CB -0.674 37.100 38.000 -0.378 0.000 1.085 346 I HN 0.365 nan 8.210 nan 0.000 0.427 347 S N 0.491 116.179 115.700 -0.020 0.000 2.603 347 S HA 0.043 4.512 4.470 -0.002 0.000 0.220 347 S C 0.697 175.339 174.600 0.070 0.000 0.967 347 S CA -0.548 57.663 58.200 0.018 0.000 0.920 347 S CB -0.978 62.231 63.200 0.015 0.000 0.773 347 S HN 0.428 nan 8.310 nan 0.000 0.529 348 F N 2.830 122.767 119.950 -0.021 0.000 2.602 348 F HA 0.373 4.899 4.527 -0.002 0.000 0.367 348 F C -0.335 175.472 175.800 0.012 0.000 1.126 348 F CA -0.278 57.724 58.000 0.004 0.000 1.321 348 F CB 0.625 39.637 39.000 0.020 0.000 1.094 348 F HN -0.040 nan 8.300 nan 0.000 0.594 349 V N 7.477 126.785 119.914 -1.010 0.000 2.443 349 V HA 0.295 4.414 4.120 -0.002 0.000 0.293 349 V C -2.134 173.338 176.094 -1.036 0.000 1.021 349 V CA -1.797 60.055 62.300 -0.748 0.000 0.848 349 V CB 1.390 32.999 31.823 -0.357 0.000 0.998 349 V HN 0.677 nan 8.190 nan 0.000 0.424 350 P HA 0.168 nan 4.420 nan 0.000 0.265 350 P C -2.502 174.691 177.300 -0.179 0.000 1.187 350 P CA -0.577 62.344 63.100 -0.298 0.000 0.766 350 P CB -0.120 31.550 31.700 -0.050 0.000 0.820 351 P HA 0.097 nan 4.420 nan 0.000 0.266 351 P C -2.264 175.023 177.300 -0.021 0.000 1.195 351 P CA -0.597 62.492 63.100 -0.019 0.000 0.768 351 P CB -0.734 30.997 31.700 0.051 0.000 0.838 352 P HA 0.261 nan 4.420 nan 0.000 0.271 352 P C -1.542 175.754 177.300 -0.006 0.000 1.380 352 P CA 0.487 63.574 63.100 -0.021 0.000 0.992 352 P CB 0.261 31.947 31.700 -0.024 0.000 1.230 353 L N 0.000 121.221 121.223 -0.003 0.000 2.949 353 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 353 L CA 0.000 54.843 54.840 0.005 0.000 0.813 353 L CB 0.000 42.072 42.059 0.023 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502