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 1mrg_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAD PRSYGMFIKD LRNALPFREK VYNIPLLLPS VSGAGRYLLM DATA SEQUENCE HLFNRDGKTI TVAVDVTNIY IMGYLADTTS YFFNEPAAEL ASQYVFRDAR DATA SEQUENCE RKITLPYSGD YERLQIAAGK PREKIPIGLP ALDSAISTLL HYDSTAAAGA DATA SEQUENCE LLVLIQTTAE AARFKYIEQQ IQERAYRDEV PSLATISLEN SWSGLSKQIQ DATA SEQUENCE LAQGNNGIFR TPIVLVDNKG NRVQITNVTS KVVTSNIQLL LNTRNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.462 176.300 0.269 0.000 2.045 1 D CA 0.000 54.154 54.000 0.257 0.000 0.868 1 D CB 0.000 41.099 40.800 0.499 0.000 0.688 2 V N -4.437 115.651 119.914 0.291 0.000 2.815 2 V HA 0.569 nan 4.120 nan 0.000 0.314 2 V C -1.647 174.715 176.094 0.447 0.000 1.064 2 V CA -2.790 59.710 62.300 0.333 0.000 0.952 2 V CB 2.696 34.695 31.823 0.293 0.000 1.020 2 V HN 0.271 8.614 8.190 0.255 0.000 0.439 3 S N 1.196 117.150 115.700 0.423 0.000 2.570 3 S HA 0.836 nan 4.470 nan 0.000 0.286 3 S C -1.714 173.058 174.600 0.288 0.000 1.099 3 S CA -0.339 58.103 58.200 0.404 0.000 0.913 3 S CB 3.042 66.471 63.200 0.382 0.000 1.085 3 S HN 0.128 8.669 8.310 0.385 0.000 0.480 4 F N 4.530 124.442 119.950 -0.062 0.000 2.581 4 F HA 0.326 nan 4.527 nan 0.000 0.311 4 F C -2.622 173.181 175.800 0.005 0.000 1.113 4 F CA -0.952 56.890 58.000 -0.263 0.000 0.935 4 F CB 4.121 42.536 39.000 -0.976 0.000 1.232 4 F HN 0.659 9.137 8.300 0.297 0.000 0.445 5 R N 5.762 125.990 120.500 -0.454 0.000 2.480 5 R HA 0.671 nan 4.340 nan 0.000 0.306 5 R C -0.874 174.952 176.300 -0.790 0.000 0.958 5 R CA -1.439 54.404 56.100 -0.429 0.000 0.861 5 R CB 1.698 31.820 30.300 -0.298 0.000 1.171 5 R HN 0.334 8.327 8.270 -0.462 0.000 0.445 6 L N 2.753 123.632 121.223 -0.573 0.000 2.291 6 L HA -0.034 nan 4.340 nan 0.000 0.214 6 L C 0.112 176.835 176.870 -0.244 0.000 1.120 6 L CA 1.525 56.084 54.840 -0.468 0.000 0.799 6 L CB 0.138 42.049 42.059 -0.246 0.000 0.925 6 L HN 0.221 8.229 8.230 -0.369 0.000 0.446 7 S N -2.098 113.491 115.700 -0.185 0.000 2.481 7 S HA -0.164 nan 4.470 nan 0.000 0.276 7 S C 0.724 175.268 174.600 -0.094 0.000 1.247 7 S CA 1.164 59.302 58.200 -0.104 0.000 1.053 7 S CB -0.003 63.147 63.200 -0.085 0.000 0.925 7 S HN -0.509 7.660 8.310 -0.194 0.024 0.491 8 G N 5.880 114.658 108.800 -0.036 0.000 2.217 8 G HA2 -0.407 nan 3.960 nan 0.000 0.246 8 G HA3 -0.407 nan 3.960 nan 0.000 0.246 8 G C -1.223 173.695 174.900 0.030 0.000 0.990 8 G CA -0.309 44.789 45.100 -0.004 0.000 0.627 8 G HN 0.373 8.656 8.290 -0.012 0.000 0.522 9 A N 2.290 125.105 122.820 -0.008 0.000 2.531 9 A HA -0.061 nan 4.320 nan 0.000 0.236 9 A C -1.414 176.251 177.584 0.136 0.000 1.062 9 A CA 0.577 52.649 52.037 0.058 0.000 0.760 9 A CB 0.241 19.206 19.000 -0.058 0.000 0.995 9 A HN -0.680 7.237 8.150 -0.069 0.192 0.501 10 D N 0.418 120.922 120.400 0.173 0.000 2.664 10 D HA 0.331 nan 4.640 nan 0.000 0.292 10 D C -2.165 174.209 176.300 0.123 0.000 1.214 10 D CA -1.534 52.551 54.000 0.141 0.000 0.932 10 D CB -1.100 39.813 40.800 0.188 0.000 1.420 10 D HN 0.110 8.619 8.370 0.232 0.000 0.471 11 P HA -0.223 nan 4.420 nan 0.000 0.219 11 P C 1.018 178.412 177.300 0.156 0.000 1.146 11 P CA 2.575 65.726 63.100 0.085 0.000 0.808 11 P CB 0.285 32.011 31.700 0.043 0.000 0.779 12 R N -1.998 118.585 120.500 0.138 0.000 2.062 12 R HA -0.187 nan 4.340 nan 0.000 0.229 12 R C 2.209 178.596 176.300 0.146 0.000 1.128 12 R CA 3.049 59.222 56.100 0.121 0.000 0.960 12 R CB -0.049 30.311 30.300 0.100 0.000 0.855 12 R HN -0.539 7.893 8.270 0.132 -0.083 0.432 13 S N 0.241 116.063 115.700 0.204 0.000 2.383 13 S HA -0.269 nan 4.470 nan 0.000 0.227 13 S C 1.849 176.628 174.600 0.299 0.000 1.026 13 S CA 3.585 61.941 58.200 0.259 0.000 0.981 13 S CB -0.269 63.120 63.200 0.315 0.000 0.818 13 S HN 0.063 8.826 8.310 0.212 -0.326 0.472 14 Y N 4.419 124.825 120.300 0.176 0.000 2.097 14 Y HA -0.459 nan 4.550 nan 0.000 0.282 14 Y C 1.567 177.435 175.900 -0.053 0.000 1.152 14 Y CA 3.496 61.536 58.100 -0.101 0.000 1.136 14 Y CB -0.310 38.129 38.460 -0.034 0.000 0.975 14 Y HN -0.357 8.193 8.280 0.450 0.000 0.498 15 G N -2.810 105.952 108.800 -0.062 0.000 2.469 15 G HA2 -0.497 nan 3.960 nan 0.000 0.220 15 G HA3 -0.497 nan 3.960 nan 0.000 0.220 15 G C 1.183 175.988 174.900 -0.158 0.000 1.136 15 G CA 2.254 47.254 45.100 -0.166 0.000 0.759 15 G HN -0.306 8.082 8.290 0.163 0.000 0.562 16 M N 2.184 121.761 119.600 -0.039 0.000 2.099 16 M HA -0.358 nan 4.480 nan 0.000 0.262 16 M C 1.529 177.822 176.300 -0.012 0.000 1.067 16 M CA 3.832 59.130 55.300 -0.003 0.000 1.124 16 M CB 0.011 32.652 32.600 0.070 0.000 1.353 16 M HN -0.542 7.670 8.290 0.027 0.094 0.410 17 F N 1.667 121.510 119.950 -0.178 0.000 2.095 17 F HA -0.422 nan 4.527 nan 0.000 0.298 17 F C 1.398 177.022 175.800 -0.294 0.000 1.104 17 F CA 3.691 61.557 58.000 -0.223 0.000 1.232 17 F CB -0.104 38.654 39.000 -0.403 0.000 0.987 17 F HN 0.315 8.686 8.300 0.117 0.000 0.475 18 I N -1.243 118.854 120.570 -0.788 0.000 2.286 18 I HA -0.530 nan 4.170 nan 0.000 0.248 18 I C 1.875 177.695 176.117 -0.495 0.000 1.115 18 I CA 2.185 62.958 61.300 -0.879 0.000 1.392 18 I CB -1.539 35.985 38.000 -0.794 0.000 1.065 18 I HN 0.568 8.397 8.210 -0.635 0.000 0.418 19 K N 0.963 121.173 120.400 -0.315 0.000 2.026 19 K HA -0.374 nan 4.320 nan 0.000 0.208 19 K C 1.810 178.321 176.600 -0.149 0.000 1.048 19 K CA 3.427 59.603 56.287 -0.186 0.000 0.929 19 K CB -0.472 31.961 32.500 -0.111 0.000 0.713 19 K HN 0.005 8.076 8.250 -0.300 0.000 0.439 20 D N 0.468 120.793 120.400 -0.125 0.000 2.106 20 D HA -0.351 nan 4.640 nan 0.000 0.191 20 D C 2.616 178.857 176.300 -0.100 0.000 0.997 20 D CA 3.193 57.156 54.000 -0.061 0.000 0.834 20 D CB -0.425 40.388 40.800 0.021 0.000 0.956 20 D HN -0.194 8.109 8.370 -0.112 0.000 0.448 21 L N -0.740 120.338 121.223 -0.241 0.000 1.989 21 L HA -0.354 nan 4.340 nan 0.000 0.211 21 L C 2.330 179.097 176.870 -0.171 0.000 1.071 21 L CA 3.022 57.710 54.840 -0.253 0.000 0.749 21 L CB -0.154 41.584 42.059 -0.536 0.000 0.890 21 L HN 0.183 8.194 8.230 -0.365 0.000 0.431 22 R N -1.328 119.052 120.500 -0.200 0.000 2.083 22 R HA -0.437 nan 4.340 nan 0.000 0.237 22 R C 2.832 179.095 176.300 -0.062 0.000 1.137 22 R CA 4.000 60.017 56.100 -0.137 0.000 0.951 22 R CB -0.409 29.800 30.300 -0.153 0.000 0.851 22 R HN 0.165 8.273 8.270 -0.271 0.000 0.434 23 N N -0.394 118.280 118.700 -0.044 0.000 2.453 23 N HA -0.226 nan 4.740 nan 0.000 0.183 23 N C 0.849 176.389 175.510 0.050 0.000 1.041 23 N CA 2.065 55.127 53.050 0.021 0.000 0.900 23 N CB -0.053 38.445 38.487 0.018 0.000 0.961 23 N HN 0.126 8.398 8.380 -0.077 0.062 0.443 24 A N -1.285 121.550 122.820 0.025 0.000 2.072 24 A HA -0.009 nan 4.320 nan 0.000 0.216 24 A C -0.267 177.348 177.584 0.051 0.000 1.156 24 A CA 0.588 52.649 52.037 0.040 0.000 0.701 24 A CB 0.621 19.642 19.000 0.036 0.000 0.816 24 A HN -0.575 7.402 8.150 -0.010 0.167 0.458 25 L N 0.482 121.739 121.223 0.056 0.000 2.380 25 L HA 0.155 nan 4.340 nan 0.000 0.273 25 L C -1.920 175.039 176.870 0.147 0.000 1.138 25 L CA -1.867 53.020 54.840 0.078 0.000 0.832 25 L CB -0.100 41.996 42.059 0.063 0.000 1.124 25 L HN -0.689 7.404 8.230 0.041 0.161 0.454 26 P HA 0.270 nan 4.420 nan 0.000 0.281 26 P C -2.096 175.348 177.300 0.241 0.000 1.264 26 P CA -0.799 62.376 63.100 0.124 0.000 0.824 26 P CB 0.919 32.621 31.700 0.003 0.000 1.092 27 F N -5.402 114.539 119.950 -0.015 0.000 2.693 27 F HA 0.456 nan 4.527 nan 0.000 0.309 27 F C -1.590 174.198 175.800 -0.020 0.000 1.129 27 F CA -1.334 56.656 58.000 -0.016 0.000 0.948 27 F CB 1.972 40.966 39.000 -0.010 0.000 1.315 27 F HN -0.482 7.665 8.300 -0.255 0.000 0.447 28 R N 0.184 120.651 120.500 -0.055 0.000 2.084 28 R HA 0.134 nan 4.340 nan 0.000 0.209 28 R C -0.076 176.214 176.300 -0.018 0.000 1.173 28 R CA 0.200 56.222 56.100 -0.130 0.000 1.053 28 R CB 1.020 31.287 30.300 -0.055 0.000 0.948 28 R HN 0.745 9.086 8.270 0.119 0.000 0.460 29 E N -1.447 118.836 120.200 0.139 0.000 2.254 29 E HA 0.292 nan 4.350 nan 0.000 0.258 29 E C -1.626 175.151 176.600 0.295 0.000 1.033 29 E CA -0.978 55.517 56.400 0.159 0.000 0.893 29 E CB 1.924 31.661 29.700 0.062 0.000 1.204 29 E HN -0.009 8.432 8.360 0.134 0.000 0.425 30 K N -0.709 119.782 120.400 0.152 0.000 2.545 30 K HA 0.452 nan 4.320 nan 0.000 0.252 30 K C -1.119 175.481 176.600 0.000 0.000 0.948 30 K CA -0.697 55.631 56.287 0.068 0.000 0.827 30 K CB 2.110 34.654 32.500 0.072 0.000 1.128 30 K HN 0.102 8.405 8.250 0.088 0.000 0.429 31 V N 5.700 125.604 119.914 -0.016 0.000 2.368 31 V HA 0.140 nan 4.120 nan 0.000 0.266 31 V C -0.301 175.827 176.094 0.056 0.000 1.045 31 V CA -0.578 61.681 62.300 -0.069 0.000 0.899 31 V CB -0.205 31.605 31.823 -0.022 0.000 1.006 31 V HN 0.456 8.643 8.190 -0.004 0.000 0.470 32 Y N 6.622 126.931 120.300 0.015 0.000 3.689 32 Y HA -0.435 nan 4.550 nan 0.000 0.221 32 Y C -0.266 175.639 175.900 0.008 0.000 1.247 32 Y CA -0.106 58.005 58.100 0.018 0.000 1.671 32 Y CB -2.810 35.670 38.460 0.033 0.000 1.521 32 Y HN 0.705 8.784 8.280 -0.335 0.000 0.632 33 N N -4.659 114.103 118.700 0.104 0.000 2.815 33 N HA -0.443 nan 4.740 nan 0.000 0.247 33 N C -1.084 174.431 175.510 0.008 0.000 1.030 33 N CA 1.599 54.680 53.050 0.052 0.000 0.881 33 N CB -0.351 38.170 38.487 0.057 0.000 1.134 33 N HN 0.302 8.705 8.380 0.061 0.014 0.582 34 I N -0.965 119.613 120.570 0.014 0.000 2.359 34 I HA 0.285 nan 4.170 nan 0.000 0.294 34 I C -2.338 173.698 176.117 -0.135 0.000 0.987 34 I CA -3.026 58.244 61.300 -0.050 0.000 1.225 34 I CB 0.631 38.636 38.000 0.008 0.000 1.366 34 I HN -0.183 7.878 8.210 0.065 0.187 0.466 35 P HA 0.006 nan 4.420 nan 0.000 0.264 35 P C -1.746 175.406 177.300 -0.246 0.000 1.229 35 P CA 0.035 62.772 63.100 -0.605 0.000 0.780 35 P CB -0.611 30.434 31.700 -1.091 0.000 0.808 36 L N 6.203 127.391 121.223 -0.059 0.000 2.313 36 L HA 0.319 nan 4.340 nan 0.000 0.282 36 L C -1.484 175.443 176.870 0.094 0.000 1.092 36 L CA -0.399 54.451 54.840 0.016 0.000 0.831 36 L CB 0.999 43.078 42.059 0.032 0.000 1.159 36 L HN -0.174 8.066 8.230 0.016 0.000 0.442 37 L N 5.921 127.178 121.223 0.057 0.000 2.426 37 L HA 0.007 nan 4.340 nan 0.000 0.271 37 L C -0.201 176.705 176.870 0.060 0.000 1.169 37 L CA 0.094 54.989 54.840 0.092 0.000 0.836 37 L CB 0.192 42.311 42.059 0.099 0.000 1.112 37 L HN 0.213 8.451 8.230 0.014 0.000 0.465 38 L N 2.237 123.497 121.223 0.062 0.000 2.499 38 L HA -0.029 nan 4.340 nan 0.000 0.281 38 L C -0.136 176.731 176.870 -0.004 0.000 1.234 38 L CA -0.439 54.412 54.840 0.019 0.000 0.839 38 L CB -0.574 41.486 42.059 0.002 0.000 1.104 38 L HN -0.355 7.925 8.230 0.085 0.000 0.500 39 P HA -0.100 nan 4.420 nan 0.000 0.220 39 P C -0.818 176.461 177.300 -0.035 0.000 1.152 39 P CA 1.012 64.093 63.100 -0.031 0.000 0.812 39 P CB 0.580 32.260 31.700 -0.033 0.000 0.792 40 S N -3.577 112.099 115.700 -0.041 0.000 2.535 40 S HA 0.115 nan 4.470 nan 0.000 0.272 40 S C -2.348 172.209 174.600 -0.071 0.000 1.149 40 S CA -0.329 57.838 58.200 -0.055 0.000 0.888 40 S CB 2.317 65.488 63.200 -0.049 0.000 1.110 40 S HN -0.356 7.930 8.310 -0.039 0.000 0.463 41 V N 2.878 122.729 119.914 -0.104 0.000 2.971 41 V HA 0.345 nan 4.120 nan 0.000 0.309 41 V C -1.498 174.490 176.094 -0.176 0.000 1.130 41 V CA -0.784 61.437 62.300 -0.131 0.000 0.964 41 V CB 3.710 35.443 31.823 -0.150 0.000 1.029 41 V HN 0.187 8.308 8.190 -0.114 0.000 0.427 42 S N 4.291 119.888 115.700 -0.171 0.000 2.500 42 S HA 0.598 nan 4.470 nan 0.000 0.301 42 S C -0.633 173.814 174.600 -0.256 0.000 1.092 42 S CA -0.618 57.468 58.200 -0.189 0.000 1.030 42 S CB 1.677 64.810 63.200 -0.111 0.000 1.031 42 S HN 0.390 8.611 8.310 -0.148 0.000 0.483 43 G N 2.867 111.412 108.800 -0.427 0.000 2.512 43 G HA2 -0.275 nan 3.960 nan 0.000 0.210 43 G HA3 -0.275 nan 3.960 nan 0.000 0.210 43 G C -0.161 174.303 174.900 -0.725 0.000 1.295 43 G CA -0.599 44.153 45.100 -0.580 0.000 0.934 43 G HN -0.154 7.864 8.290 -0.454 0.000 0.554 44 A N 0.867 123.481 122.820 -0.344 0.000 2.015 44 A HA -0.033 nan 4.320 nan 0.000 0.219 44 A C 1.782 179.326 177.584 -0.067 0.000 1.163 44 A CA 2.363 54.377 52.037 -0.039 0.000 0.646 44 A CB -0.215 18.848 19.000 0.105 0.000 0.806 44 A HN 0.391 8.426 8.150 -0.192 0.000 0.448 45 G N -2.467 106.247 108.800 -0.143 0.000 2.498 45 G HA2 -0.301 nan 3.960 nan 0.000 0.219 45 G HA3 -0.301 nan 3.960 nan 0.000 0.219 45 G C 0.369 175.143 174.900 -0.210 0.000 1.119 45 G CA 1.020 46.044 45.100 -0.126 0.000 0.766 45 G HN 0.325 8.490 8.290 -0.156 0.031 0.552 46 R N 0.702 120.961 120.500 -0.401 0.000 2.237 46 R HA -0.131 nan 4.340 nan 0.000 0.219 46 R C -0.870 174.998 176.300 -0.721 0.000 1.080 46 R CA 1.634 57.367 56.100 -0.611 0.000 0.995 46 R CB 0.637 30.399 30.300 -0.896 0.000 0.875 46 R HN -0.756 7.204 8.270 -0.432 0.052 0.462 47 Y N -4.403 115.881 120.300 -0.026 0.000 2.352 47 Y HA 0.422 nan 4.550 nan 0.000 0.339 47 Y C -0.764 175.145 175.900 0.014 0.000 0.992 47 Y CA -1.220 56.886 58.100 0.009 0.000 1.100 47 Y CB 1.144 39.606 38.460 0.003 0.000 1.192 47 Y HN -0.413 7.570 8.280 -0.234 0.157 0.458 48 L N 3.758 125.073 121.223 0.153 0.000 2.322 48 L HA 0.419 nan 4.340 nan 0.000 0.279 48 L C -2.077 174.864 176.870 0.118 0.000 1.036 48 L CA -1.267 53.641 54.840 0.113 0.000 0.807 48 L CB 3.029 45.139 42.059 0.086 0.000 1.226 48 L HN 0.967 9.195 8.230 0.183 0.111 0.433 49 L N 5.432 126.703 121.223 0.080 0.000 2.280 49 L HA 0.540 nan 4.340 nan 0.000 0.287 49 L C -1.043 175.768 176.870 -0.098 0.000 1.023 49 L CA -1.012 53.834 54.840 0.009 0.000 0.819 49 L CB 0.740 42.796 42.059 -0.005 0.000 1.212 49 L HN 0.335 8.619 8.230 0.089 0.000 0.420 50 M N 3.649 123.208 119.600 -0.068 0.000 2.264 50 M HA 0.433 nan 4.480 nan 0.000 0.352 50 M C -1.004 175.153 176.300 -0.238 0.000 1.173 50 M CA -0.504 54.778 55.300 -0.031 0.000 1.075 50 M CB 1.528 34.222 32.600 0.157 0.000 1.621 50 M HN 1.030 9.210 8.290 0.006 0.114 0.457 51 H N 2.587 121.739 119.070 0.138 0.000 2.595 51 H HA 0.555 nan 4.556 nan 0.000 0.313 51 H C -1.692 173.608 175.328 -0.048 0.000 1.023 51 H CA -1.082 54.971 56.048 0.009 0.000 1.218 51 H CB 0.919 30.747 29.762 0.109 0.000 1.403 51 H HN 0.845 9.140 8.280 0.202 0.106 0.477 52 L N 4.013 125.155 121.223 -0.135 0.000 2.313 52 L HA 0.528 nan 4.340 nan 0.000 0.283 52 L C -1.932 174.754 176.870 -0.306 0.000 1.013 52 L CA -1.430 53.350 54.840 -0.100 0.000 0.816 52 L CB 1.408 43.433 42.059 -0.056 0.000 1.236 52 L HN 0.581 8.688 8.230 -0.205 0.000 0.419 53 F N 3.440 123.347 119.950 -0.071 0.000 2.458 53 F HA 0.501 nan 4.527 nan 0.000 0.336 53 F C -1.116 174.604 175.800 -0.134 0.000 1.114 53 F CA -1.689 56.258 58.000 -0.087 0.000 0.987 53 F CB 2.458 41.404 39.000 -0.090 0.000 1.130 53 F HN 0.772 9.225 8.300 0.255 0.000 0.458 54 N N 3.214 121.936 118.700 0.036 0.000 2.405 54 N HA 0.485 nan 4.740 nan 0.000 0.269 54 N C 1.717 177.221 175.510 -0.010 0.000 1.249 54 N CA -1.175 51.864 53.050 -0.019 0.000 0.974 54 N CB 0.683 39.150 38.487 -0.033 0.000 1.204 54 N HN 0.658 9.062 8.380 0.039 0.000 0.565 55 R N -1.091 119.391 120.500 -0.030 0.000 2.091 55 R HA -0.372 nan 4.340 nan 0.000 0.238 55 R C 1.600 177.892 176.300 -0.012 0.000 1.136 55 R CA 4.117 60.199 56.100 -0.031 0.000 0.959 55 R CB -0.206 30.080 30.300 -0.024 0.000 0.856 55 R HN 0.575 9.211 8.270 -0.029 -0.384 0.437 56 D N -5.481 114.920 120.400 0.002 0.000 2.378 56 D HA -0.089 nan 4.640 nan 0.000 0.227 56 D C 0.585 176.904 176.300 0.031 0.000 1.012 56 D CA 0.569 54.577 54.000 0.013 0.000 0.905 56 D CB -0.557 40.253 40.800 0.018 0.000 0.895 56 D HN -0.078 8.292 8.370 0.000 0.000 0.532 57 G N -1.691 107.141 108.800 0.054 0.000 2.157 57 G HA2 -0.423 nan 3.960 nan 0.000 0.248 57 G HA3 -0.423 nan 3.960 nan 0.000 0.248 57 G C -0.060 174.948 174.900 0.180 0.000 0.979 57 G CA 0.182 45.357 45.100 0.125 0.000 0.650 57 G HN -0.007 8.124 8.290 0.041 0.184 0.529 58 K N -0.870 119.582 120.400 0.086 0.000 2.168 58 K HA 0.129 nan 4.320 nan 0.000 0.258 58 K C -1.700 174.874 176.600 -0.045 0.000 1.010 58 K CA -0.163 56.143 56.287 0.032 0.000 0.929 58 K CB 1.366 33.863 32.500 -0.005 0.000 0.998 58 K HN 0.204 8.920 8.250 0.057 -0.432 0.479 59 T N 0.070 114.535 114.554 -0.147 0.000 2.916 59 T HA 0.778 nan 4.350 nan 0.000 0.305 59 T C -1.678 172.868 174.700 -0.255 0.000 1.119 59 T CA -1.257 60.622 62.100 -0.368 0.000 1.008 59 T CB 1.462 69.871 68.868 -0.766 0.000 1.129 59 T HN -0.190 7.989 8.240 -0.102 0.000 0.480 60 I N 0.045 120.460 120.570 -0.258 0.000 2.693 60 I HA 0.890 nan 4.170 nan 0.000 0.303 60 I C -1.675 174.351 176.117 -0.151 0.000 1.025 60 I CA -2.410 58.790 61.300 -0.167 0.000 1.086 60 I CB 2.784 40.697 38.000 -0.144 0.000 1.268 60 I HN 0.425 8.444 8.210 -0.318 0.000 0.440 61 T N 5.866 120.359 114.554 -0.102 0.000 2.758 61 T HA 0.477 nan 4.350 nan 0.000 0.285 61 T C -1.053 173.677 174.700 0.049 0.000 0.981 61 T CA -0.272 61.799 62.100 -0.049 0.000 0.965 61 T CB 0.290 69.190 68.868 0.053 0.000 0.927 61 T HN -0.015 8.147 8.240 -0.130 0.000 0.448 62 V N 6.676 126.641 119.914 0.085 0.000 2.547 62 V HA 0.771 nan 4.120 nan 0.000 0.299 62 V C -1.801 174.444 176.094 0.252 0.000 1.040 62 V CA -1.981 60.433 62.300 0.190 0.000 0.913 62 V CB 2.665 34.561 31.823 0.123 0.000 0.992 62 V HN 1.117 9.192 8.190 -0.000 0.115 0.449 63 A N 6.266 129.277 122.820 0.318 0.000 2.303 63 A HA 0.881 nan 4.320 nan 0.000 0.320 63 A C -2.242 175.497 177.584 0.259 0.000 1.192 63 A CA -1.673 50.509 52.037 0.241 0.000 0.821 63 A CB 1.860 20.940 19.000 0.133 0.000 1.188 63 A HN 0.406 8.760 8.150 0.340 0.000 0.492 64 V N 3.232 123.296 119.914 0.251 0.000 2.656 64 V HA 0.572 nan 4.120 nan 0.000 0.307 64 V C -1.697 174.561 176.094 0.273 0.000 1.051 64 V CA -1.475 60.967 62.300 0.237 0.000 0.893 64 V CB 3.335 35.246 31.823 0.148 0.000 0.999 64 V HN 1.166 9.380 8.190 0.226 0.112 0.426 65 D N 6.462 127.035 120.400 0.288 0.000 2.325 65 D HA 0.246 nan 4.640 nan 0.000 0.251 65 D C 0.763 177.127 176.300 0.107 0.000 1.196 65 D CA -0.229 53.891 54.000 0.199 0.000 0.866 65 D CB 1.425 42.375 40.800 0.249 0.000 1.101 65 D HN 0.537 8.983 8.370 0.309 0.109 0.476 66 V N 0.189 120.111 119.914 0.012 0.000 3.383 66 V HA 0.008 nan 4.120 nan 0.000 0.272 66 V C 0.384 176.506 176.094 0.048 0.000 1.181 66 V CA 1.783 64.099 62.300 0.027 0.000 1.171 66 V CB -1.534 30.284 31.823 -0.008 0.000 0.800 66 V HN 0.330 8.472 8.190 -0.081 0.000 0.515 67 T N -4.473 110.107 114.554 0.043 0.000 3.035 67 T HA 0.082 nan 4.350 nan 0.000 0.259 67 T C 0.418 175.205 174.700 0.146 0.000 1.078 67 T CA 2.602 64.737 62.100 0.059 0.000 1.132 67 T CB 0.818 69.690 68.868 0.006 0.000 0.900 67 T HN 0.360 8.923 8.240 0.020 -0.312 0.480 68 N N -0.980 117.856 118.700 0.227 0.000 2.082 68 N HA 0.108 nan 4.740 nan 0.000 0.228 68 N C -0.302 175.514 175.510 0.510 0.000 1.341 68 N CA -1.691 51.622 53.050 0.439 0.000 0.873 68 N CB 1.500 40.194 38.487 0.345 0.000 1.137 68 N HN -0.592 7.904 8.380 0.193 0.000 0.505 69 I N -1.123 119.610 120.570 0.271 0.000 6.572 69 I HA -0.580 nan 4.170 nan 0.000 0.126 69 I C -2.012 174.121 176.117 0.027 0.000 1.771 69 I CA 1.470 62.831 61.300 0.101 0.000 2.241 69 I CB -1.314 36.656 38.000 -0.049 0.000 3.401 69 I HN 0.193 8.538 8.210 0.226 0.000 0.227 70 Y N -0.117 120.224 120.300 0.069 0.000 2.308 70 Y HA 0.080 nan 4.550 nan 0.000 0.329 70 Y C 0.216 176.203 175.900 0.145 0.000 1.111 70 Y CA -1.134 57.008 58.100 0.070 0.000 1.179 70 Y CB 1.566 40.068 38.460 0.070 0.000 1.201 70 Y HN -0.724 8.000 8.280 0.445 -0.177 0.483 71 I N 5.120 125.819 120.570 0.214 0.000 2.556 71 I HA -0.092 nan 4.170 nan 0.000 0.284 71 I C -0.281 176.127 176.117 0.486 0.000 1.114 71 I CA 0.849 62.339 61.300 0.317 0.000 1.418 71 I CB -0.607 37.599 38.000 0.344 0.000 1.394 71 I HN 0.364 8.628 8.210 0.090 0.000 0.552 72 M N 6.498 126.363 119.600 0.442 0.000 2.552 72 M HA 0.205 nan 4.480 nan 0.000 0.264 72 M C -0.696 175.865 176.300 0.436 0.000 1.159 72 M CA -0.471 55.130 55.300 0.502 0.000 1.176 72 M CB 1.082 33.917 32.600 0.392 0.000 1.327 72 M HN 1.251 9.642 8.290 0.364 0.117 0.481 73 G N -6.094 102.817 108.800 0.185 0.000 2.341 73 G HA2 0.404 nan 3.960 nan 0.000 0.299 73 G HA3 0.404 nan 3.960 nan 0.000 0.299 73 G C -3.095 171.804 174.900 -0.002 0.000 1.274 73 G CA 0.696 45.660 45.100 -0.227 0.000 0.853 73 G HN -0.902 7.546 8.290 0.263 0.000 0.493 74 Y N -5.738 114.350 120.300 -0.353 0.000 2.670 74 Y HA 0.953 nan 4.550 nan 0.000 0.334 74 Y C -2.976 172.485 175.900 -0.732 0.000 1.185 74 Y CA -2.515 55.362 58.100 -0.371 0.000 1.053 74 Y CB 2.881 41.203 38.460 -0.231 0.000 1.298 74 Y HN 0.337 8.040 8.280 -0.961 0.000 0.459 75 L N 0.445 121.228 121.223 -0.734 0.000 2.356 75 L HA 0.720 nan 4.340 nan 0.000 0.277 75 L C -2.209 174.540 176.870 -0.202 0.000 0.996 75 L CA -1.694 52.723 54.840 -0.706 0.000 0.822 75 L CB 3.770 45.224 42.059 -1.008 0.000 1.256 75 L HN 0.266 8.217 8.230 -0.464 0.000 0.413 76 A N 5.900 128.701 122.820 -0.033 0.000 2.318 76 A HA 0.659 nan 4.320 nan 0.000 0.317 76 A C -0.114 177.468 177.584 -0.004 0.000 1.159 76 A CA -2.274 49.781 52.037 0.030 0.000 0.799 76 A CB 2.313 21.400 19.000 0.144 0.000 1.194 76 A HN 0.755 8.878 8.150 -0.046 0.000 0.479 77 D N 3.856 124.244 120.400 -0.021 0.000 2.034 77 D HA -0.579 nan 4.640 nan 0.000 0.605 77 D C 0.148 176.423 176.300 -0.041 0.000 0.732 77 D CA 2.731 56.718 54.000 -0.022 0.000 1.697 77 D CB -1.540 39.261 40.800 0.001 0.000 0.219 77 D HN 0.873 9.226 8.370 -0.028 0.000 0.339 78 T N -7.148 107.380 114.554 -0.043 0.000 3.129 78 T HA 0.227 nan 4.350 nan 0.000 0.267 78 T C -0.841 173.787 174.700 -0.121 0.000 1.018 78 T CA -0.665 61.398 62.100 -0.062 0.000 0.903 78 T CB 0.907 69.752 68.868 -0.039 0.000 1.067 78 T HN 0.058 8.283 8.240 -0.025 0.000 0.549 79 T N 5.901 120.350 114.554 -0.176 0.000 2.812 79 T HA 0.603 nan 4.350 nan 0.000 0.282 79 T C -2.034 172.341 174.700 -0.542 0.000 0.990 79 T CA -0.575 61.309 62.100 -0.361 0.000 0.960 79 T CB 2.275 70.898 68.868 -0.407 0.000 0.948 79 T HN 0.197 8.199 8.240 -0.127 0.162 0.438 80 S N 5.094 120.453 115.700 -0.569 0.000 2.578 80 S HA 0.818 nan 4.470 nan 0.000 0.283 80 S C -1.237 172.799 174.600 -0.940 0.000 1.195 80 S CA -1.832 55.981 58.200 -0.644 0.000 1.050 80 S CB 1.587 64.671 63.200 -0.193 0.000 1.012 80 S HN 0.690 8.727 8.310 -0.454 0.000 0.511 81 Y N -0.471 119.267 120.300 -0.935 0.000 2.499 81 Y HA 0.748 nan 4.550 nan 0.000 0.347 81 Y C -1.233 174.065 175.900 -1.002 0.000 0.987 81 Y CA -1.227 56.371 58.100 -0.837 0.000 1.044 81 Y CB 3.872 41.699 38.460 -1.055 0.000 1.245 81 Y HN 0.668 8.337 8.280 -1.017 0.000 0.461 82 F N -2.213 117.613 119.950 -0.206 0.000 2.601 82 F HA 0.477 nan 4.527 nan 0.000 0.309 82 F C -1.147 174.585 175.800 -0.113 0.000 1.089 82 F CA -1.364 56.555 58.000 -0.135 0.000 0.940 82 F CB 4.713 43.686 39.000 -0.045 0.000 1.273 82 F HN 0.241 8.498 8.300 -0.073 0.000 0.450 83 F N 0.524 120.633 119.950 0.265 0.000 2.490 83 F HA -0.038 nan 4.527 nan 0.000 0.336 83 F C 0.323 176.218 175.800 0.159 0.000 1.178 83 F CA 0.947 59.074 58.000 0.212 0.000 1.301 83 F CB 0.468 39.614 39.000 0.244 0.000 1.175 83 F HN -0.045 8.434 8.300 0.299 0.000 0.593 84 N N 3.023 121.931 118.700 0.347 0.000 2.918 84 N HA 0.048 nan 4.740 nan 0.000 0.247 84 N C -1.773 173.845 175.510 0.179 0.000 1.117 84 N CA -0.459 52.708 53.050 0.195 0.000 1.005 84 N CB 0.359 38.918 38.487 0.120 0.000 1.297 84 N HN 0.745 9.236 8.380 0.416 0.139 0.513 85 E N 2.125 122.426 120.200 0.170 0.000 2.401 85 E HA 0.419 nan 4.350 nan 0.000 0.280 85 E C -2.182 174.479 176.600 0.100 0.000 1.039 85 E CA -2.495 53.978 56.400 0.122 0.000 0.814 85 E CB 0.077 29.850 29.700 0.122 0.000 1.275 85 E HN -0.538 7.901 8.360 0.190 0.035 0.448 86 P HA -0.167 nan 4.420 nan 0.000 0.218 86 P C 0.379 177.718 177.300 0.065 0.000 1.149 86 P CA 2.796 65.926 63.100 0.050 0.000 0.817 86 P CB -0.092 31.630 31.700 0.035 0.000 0.785 87 A N -3.373 119.500 122.820 0.089 0.000 1.933 87 A HA -0.200 nan 4.320 nan 0.000 0.218 87 A C 1.766 179.445 177.584 0.158 0.000 1.175 87 A CA 2.550 54.663 52.037 0.126 0.000 0.628 87 A CB -0.897 18.178 19.000 0.126 0.000 0.814 87 A HN 0.218 8.416 8.150 0.080 0.000 0.444 88 A N -1.742 121.185 122.820 0.178 0.000 1.929 88 A HA -0.208 nan 4.320 nan 0.000 0.216 88 A C 2.075 179.641 177.584 -0.031 0.000 1.176 88 A CA 2.700 54.869 52.037 0.220 0.000 0.628 88 A CB -0.822 18.422 19.000 0.407 0.000 0.816 88 A HN -0.393 7.867 8.150 0.184 0.000 0.444 89 E N -0.203 119.972 120.200 -0.041 0.000 2.077 89 E HA -0.275 nan 4.350 nan 0.000 0.193 89 E C 2.268 178.760 176.600 -0.179 0.000 0.989 89 E CA 2.274 58.579 56.400 -0.158 0.000 0.800 89 E CB -0.389 29.268 29.700 -0.071 0.000 0.746 89 E HN -0.685 7.700 8.360 0.041 0.000 0.452 90 L N -0.676 120.517 121.223 -0.050 0.000 2.012 90 L HA -0.326 nan 4.340 nan 0.000 0.210 90 L C 2.227 179.115 176.870 0.031 0.000 1.073 90 L CA 3.310 58.168 54.840 0.029 0.000 0.748 90 L CB -0.729 41.417 42.059 0.145 0.000 0.891 90 L HN 0.218 8.448 8.230 -0.000 0.000 0.431 91 A N -1.684 121.112 122.820 -0.041 0.000 1.948 91 A HA -0.380 nan 4.320 nan 0.000 0.220 91 A C 2.266 179.589 177.584 -0.434 0.000 1.177 91 A CA 3.294 55.102 52.037 -0.382 0.000 0.636 91 A CB -0.787 17.922 19.000 -0.484 0.000 0.815 91 A HN 0.409 8.585 8.150 0.044 0.000 0.449 92 S N -1.998 113.312 115.700 -0.650 0.000 2.465 92 S HA -0.325 nan 4.470 nan 0.000 0.241 92 S C 1.574 175.886 174.600 -0.480 0.000 1.000 92 S CA 3.075 60.767 58.200 -0.847 0.000 0.964 92 S CB -0.595 61.923 63.200 -1.135 0.000 0.763 92 S HN -0.130 7.789 8.310 -0.636 0.010 0.512 93 Q N -1.017 118.495 119.800 -0.481 0.000 2.245 93 Q HA -0.160 nan 4.340 nan 0.000 0.201 93 Q C 1.925 177.532 176.000 -0.655 0.000 0.955 93 Q CA 2.638 58.070 55.803 -0.618 0.000 0.870 93 Q CB 0.769 28.971 28.738 -0.894 0.000 0.945 93 Q HN -0.482 7.374 8.270 -0.433 0.154 0.461 94 Y N -3.810 116.404 120.300 -0.143 0.000 2.535 94 Y HA 0.049 nan 4.550 nan 0.000 0.264 94 Y C 0.565 176.386 175.900 -0.132 0.000 1.087 94 Y CA 1.025 59.080 58.100 -0.075 0.000 1.285 94 Y CB 1.778 40.274 38.460 0.061 0.000 1.200 94 Y HN -0.160 7.763 8.280 -0.299 0.177 0.514 95 V N -3.753 116.067 119.914 -0.156 0.000 2.994 95 V HA 0.283 nan 4.120 nan 0.000 0.318 95 V C -0.797 175.155 176.094 -0.238 0.000 1.085 95 V CA -2.079 60.008 62.300 -0.356 0.000 0.998 95 V CB 1.717 33.056 31.823 -0.807 0.000 1.063 95 V HN -0.577 7.481 8.190 -0.219 0.000 0.447 96 F N -2.244 117.761 119.950 0.092 0.000 2.907 96 F HA -0.233 nan 4.527 nan 0.000 0.244 96 F C 1.422 177.247 175.800 0.041 0.000 1.007 96 F CA -0.342 57.697 58.000 0.065 0.000 0.872 96 F CB -1.812 37.223 39.000 0.058 0.000 0.767 96 F HN 0.218 8.280 8.300 -0.398 0.000 0.837 97 R N 0.118 120.695 120.500 0.128 0.000 2.200 97 R HA -0.073 nan 4.340 nan 0.000 0.208 97 R C 0.325 176.656 176.300 0.051 0.000 1.033 97 R CA 1.370 57.503 56.100 0.055 0.000 1.000 97 R CB -0.790 29.514 30.300 0.006 0.000 0.906 97 R HN 0.408 8.740 8.270 0.104 0.000 0.462 98 D N -2.504 117.940 120.400 0.074 0.000 2.349 98 D HA -0.069 nan 4.640 nan 0.000 0.224 98 D C -0.327 175.997 176.300 0.039 0.000 1.029 98 D CA -0.333 53.698 54.000 0.051 0.000 0.879 98 D CB -1.010 39.826 40.800 0.059 0.000 0.906 98 D HN -0.151 8.254 8.370 0.101 0.025 0.528 99 A N 0.121 122.970 122.820 0.049 0.000 2.445 99 A HA -0.099 nan 4.320 nan 0.000 0.242 99 A C 0.226 177.793 177.584 -0.028 0.000 1.075 99 A CA 0.245 52.281 52.037 -0.001 0.000 0.777 99 A CB 0.766 19.757 19.000 -0.015 0.000 1.013 99 A HN -0.831 7.296 8.150 0.088 0.076 0.493 100 R N 0.956 121.425 120.500 -0.051 0.000 2.299 100 R HA -0.081 nan 4.340 nan 0.000 0.197 100 R C 0.366 176.621 176.300 -0.075 0.000 0.971 100 R CA 0.859 56.928 56.100 -0.052 0.000 1.030 100 R CB 0.663 30.935 30.300 -0.046 0.000 0.932 100 R HN 0.201 8.329 8.270 -0.062 0.105 0.477 101 R N -2.930 117.505 120.500 -0.108 0.000 2.736 101 R HA 0.061 nan 4.340 nan 0.000 0.250 101 R C -2.885 173.295 176.300 -0.201 0.000 1.098 101 R CA -0.147 55.864 56.100 -0.148 0.000 0.978 101 R CB 3.413 33.608 30.300 -0.175 0.000 1.263 101 R HN -0.618 7.514 8.270 -0.111 0.071 0.460 102 K N 6.709 127.004 120.400 -0.175 0.000 2.413 102 K HA 0.650 nan 4.320 nan 0.000 0.257 102 K C -1.560 174.918 176.600 -0.205 0.000 0.946 102 K CA -1.088 55.104 56.287 -0.158 0.000 0.823 102 K CB 2.098 34.575 32.500 -0.039 0.000 1.109 102 K HN 0.255 8.417 8.250 -0.146 0.000 0.427 103 I N 7.250 127.624 120.570 -0.326 0.000 2.474 103 I HA 0.187 nan 4.170 nan 0.000 0.294 103 I C -1.610 174.416 176.117 -0.151 0.000 1.005 103 I CA -1.079 60.037 61.300 -0.307 0.000 1.113 103 I CB 3.700 41.383 38.000 -0.528 0.000 1.289 103 I HN 0.714 8.651 8.210 -0.455 0.000 0.436 104 T N 6.477 120.978 114.554 -0.088 0.000 2.794 104 T HA 0.424 nan 4.350 nan 0.000 0.280 104 T C -0.633 174.037 174.700 -0.050 0.000 0.987 104 T CA -0.793 61.297 62.100 -0.016 0.000 0.993 104 T CB 0.549 69.417 68.868 0.000 0.000 0.939 104 T HN 0.177 8.352 8.240 -0.109 0.000 0.449 105 L N 4.678 125.858 121.223 -0.072 0.000 2.417 105 L HA 0.347 nan 4.340 nan 0.000 0.268 105 L C 0.330 177.005 176.870 -0.324 0.000 1.158 105 L CA -2.717 51.991 54.840 -0.221 0.000 0.819 105 L CB -0.010 41.842 42.059 -0.344 0.000 1.112 105 L HN 0.694 8.903 8.230 -0.034 0.000 0.458 106 P HA 0.015 nan 4.420 nan 0.000 0.252 106 P C -2.030 175.187 177.300 -0.139 0.000 1.265 106 P CA 0.608 63.584 63.100 -0.207 0.000 0.775 106 P CB -1.402 30.257 31.700 -0.068 0.000 1.128 107 Y N -4.469 115.954 120.300 0.206 0.000 2.597 107 Y HA 0.220 nan 4.550 nan 0.000 0.340 107 Y C -1.672 174.405 175.900 0.296 0.000 1.097 107 Y CA -3.311 54.916 58.100 0.212 0.000 1.037 107 Y CB 0.736 39.313 38.460 0.195 0.000 1.305 107 Y HN -0.450 7.455 8.280 -0.435 0.114 0.463 108 S N 0.540 116.484 115.700 0.406 0.000 2.641 108 S HA 0.330 nan 4.470 nan 0.000 0.261 108 S C 0.594 175.248 174.600 0.090 0.000 1.257 108 S CA -0.747 57.608 58.200 0.258 0.000 0.983 108 S CB 0.899 64.173 63.200 0.123 0.000 0.990 108 S HN 0.237 8.757 8.310 0.350 0.000 0.572 109 G N -1.106 107.430 108.800 -0.441 0.000 3.690 109 G HA2 0.287 nan 3.960 nan 0.000 0.283 109 G HA3 0.287 nan 3.960 nan 0.000 0.283 109 G C -1.757 172.842 174.900 -0.502 0.000 1.057 109 G CA -0.862 43.565 45.100 -1.123 0.000 0.821 109 G HN 0.208 8.625 8.290 -0.300 -0.307 0.526 110 D N -1.464 118.802 120.400 -0.222 0.000 2.312 110 D HA 0.033 nan 4.640 nan 0.000 0.248 110 D C 0.517 176.771 176.300 -0.077 0.000 1.086 110 D CA -1.906 52.005 54.000 -0.148 0.000 0.948 110 D CB 1.605 42.387 40.800 -0.029 0.000 1.162 110 D HN -0.925 7.300 8.370 -0.139 0.062 0.446 111 Y N 0.279 120.577 120.300 -0.004 0.000 2.207 111 Y HA -0.399 nan 4.550 nan 0.000 0.287 111 Y C 2.170 178.060 175.900 -0.018 0.000 1.156 111 Y CA 3.090 61.179 58.100 -0.017 0.000 1.182 111 Y CB -0.059 38.400 38.460 -0.002 0.000 0.979 111 Y HN 0.322 8.526 8.280 -0.127 0.000 0.521 112 E N -0.840 119.457 120.200 0.161 0.000 2.051 112 E HA -0.410 nan 4.350 nan 0.000 0.192 112 E C 2.566 179.203 176.600 0.063 0.000 0.991 112 E CA 3.281 59.739 56.400 0.096 0.000 0.799 112 E CB -0.289 29.460 29.700 0.082 0.000 0.748 112 E HN -0.409 8.165 8.360 0.153 -0.122 0.449 113 R N -1.143 119.391 120.500 0.058 0.000 2.092 113 R HA -0.205 nan 4.340 nan 0.000 0.231 113 R C 2.849 179.141 176.300 -0.013 0.000 1.119 113 R CA 1.844 57.978 56.100 0.057 0.000 0.970 113 R CB -0.349 30.015 30.300 0.107 0.000 0.864 113 R HN -0.596 7.981 8.270 0.061 -0.271 0.440 114 L N -0.532 120.661 121.223 -0.050 0.000 2.141 114 L HA -0.360 nan 4.340 nan 0.000 0.209 114 L C 2.302 179.109 176.870 -0.104 0.000 1.094 114 L CA 2.988 57.729 54.840 -0.164 0.000 0.763 114 L CB -0.440 41.579 42.059 -0.066 0.000 0.908 114 L HN 0.054 8.282 8.230 -0.004 0.000 0.437 115 Q N -0.861 118.929 119.800 -0.017 0.000 2.083 115 Q HA -0.325 nan 4.340 nan 0.000 0.198 115 Q C 2.769 178.756 176.000 -0.020 0.000 0.969 115 Q CA 3.056 58.849 55.803 -0.016 0.000 0.838 115 Q CB 0.092 28.830 28.738 -0.000 0.000 0.900 115 Q HN 0.123 8.305 8.270 0.028 0.105 0.436 116 I N -0.446 120.121 120.570 -0.005 0.000 2.118 116 I HA -0.535 nan 4.170 nan 0.000 0.241 116 I C 2.234 178.353 176.117 0.004 0.000 1.070 116 I CA 3.599 64.905 61.300 0.010 0.000 1.327 116 I CB -0.234 37.786 38.000 0.033 0.000 1.034 116 I HN -0.438 7.776 8.210 0.007 0.000 0.405 117 A N -0.754 122.051 122.820 -0.024 0.000 1.940 117 A HA -0.309 nan 4.320 nan 0.000 0.219 117 A C 0.983 178.547 177.584 -0.032 0.000 1.176 117 A CA 2.892 54.916 52.037 -0.021 0.000 0.631 117 A CB -0.747 18.149 19.000 -0.173 0.000 0.814 117 A HN -0.264 7.853 8.150 -0.055 0.000 0.446 118 A N -6.099 116.681 122.820 -0.066 0.000 2.123 118 A HA 0.002 nan 4.320 nan 0.000 0.214 118 A C 0.422 177.994 177.584 -0.021 0.000 1.152 118 A CA 0.357 52.367 52.037 -0.046 0.000 0.728 118 A CB 0.296 19.262 19.000 -0.057 0.000 0.814 118 A HN -0.532 7.483 8.150 -0.091 0.080 0.464 119 G N -1.856 106.936 108.800 -0.013 0.000 2.234 119 G HA2 -0.360 nan 3.960 nan 0.000 0.260 119 G HA3 -0.360 nan 3.960 nan 0.000 0.260 119 G C -0.255 174.638 174.900 -0.012 0.000 0.987 119 G CA 0.478 45.574 45.100 -0.007 0.000 0.625 119 G HN -0.301 7.813 8.290 -0.013 0.169 0.532 120 K N 0.924 121.312 120.400 -0.019 0.000 2.259 120 K HA 0.488 nan 4.320 nan 0.000 0.249 120 K C -3.037 173.546 176.600 -0.028 0.000 0.942 120 K CA -2.863 53.410 56.287 -0.022 0.000 0.816 120 K CB 2.101 34.585 32.500 -0.026 0.000 1.155 120 K HN -0.525 7.641 8.250 -0.023 0.071 0.428 121 P HA 0.211 nan 4.420 nan 0.000 0.276 121 P C -0.004 177.258 177.300 -0.063 0.000 1.261 121 P CA -0.860 62.214 63.100 -0.043 0.000 0.800 121 P CB 1.234 32.911 31.700 -0.037 0.000 1.066 122 R N 0.807 121.248 120.500 -0.099 0.000 2.120 122 R HA -0.344 nan 4.340 nan 0.000 0.234 122 R C 2.353 178.594 176.300 -0.098 0.000 1.123 122 R CA 3.867 59.889 56.100 -0.129 0.000 0.975 122 R CB -0.129 30.029 30.300 -0.237 0.000 0.866 122 R HN -0.099 8.253 8.270 -0.111 -0.148 0.446 123 E N -1.966 118.184 120.200 -0.083 0.000 2.396 123 E HA -0.218 nan 4.350 nan 0.000 0.200 123 E C 0.652 177.223 176.600 -0.048 0.000 1.023 123 E CA 2.473 58.836 56.400 -0.063 0.000 0.857 123 E CB -0.883 28.786 29.700 -0.051 0.000 0.775 123 E HN 0.328 8.610 8.360 -0.086 0.026 0.525 124 K N -3.559 116.813 120.400 -0.047 0.000 2.536 124 K HA 0.200 nan 4.320 nan 0.000 0.203 124 K C -0.992 175.587 176.600 -0.036 0.000 1.063 124 K CA -0.230 56.035 56.287 -0.036 0.000 1.063 124 K CB 1.108 33.590 32.500 -0.030 0.000 0.843 124 K HN -0.461 7.576 8.250 -0.053 0.182 0.521 125 I N 1.591 122.135 120.570 -0.043 0.000 2.355 125 I HA 0.277 nan 4.170 nan 0.000 0.288 125 I C -2.577 173.515 176.117 -0.041 0.000 0.999 125 I CA -3.333 57.944 61.300 -0.039 0.000 1.163 125 I CB 0.770 38.745 38.000 -0.041 0.000 1.316 125 I HN -0.932 7.247 8.210 -0.051 0.000 0.454 126 P HA -0.031 nan 4.420 nan 0.000 0.267 126 P C -1.583 175.692 177.300 -0.042 0.000 1.205 126 P CA -0.093 62.984 63.100 -0.038 0.000 0.765 126 P CB 0.068 31.749 31.700 -0.032 0.000 0.828 127 I N 0.122 120.662 120.570 -0.050 0.000 2.797 127 I HA 0.514 nan 4.170 nan 0.000 0.307 127 I C -1.258 174.816 176.117 -0.072 0.000 1.033 127 I CA -1.887 59.381 61.300 -0.054 0.000 1.071 127 I CB 3.580 41.549 38.000 -0.052 0.000 1.255 127 I HN 0.086 8.163 8.210 -0.053 0.101 0.445 128 G N -0.705 108.044 108.800 -0.085 0.000 2.317 128 G HA2 0.099 nan 3.960 nan 0.000 0.293 128 G HA3 0.099 nan 3.960 nan 0.000 0.293 128 G C -1.107 173.713 174.900 -0.134 0.000 1.287 128 G CA 0.148 45.173 45.100 -0.125 0.000 0.850 128 G HN -0.489 7.759 8.290 -0.070 0.000 0.515 129 L N -0.908 120.211 121.223 -0.173 0.000 2.179 129 L HA 0.066 nan 4.340 nan 0.000 0.208 129 L C -0.602 176.229 176.870 -0.065 0.000 1.096 129 L CA 3.950 58.715 54.840 -0.126 0.000 0.779 129 L CB -1.525 40.432 42.059 -0.171 0.000 0.922 129 L HN 0.199 8.309 8.230 -0.201 0.000 0.443 130 P HA -0.167 nan 4.420 nan 0.000 0.216 130 P C 0.631 177.914 177.300 -0.029 0.000 1.153 130 P CA 3.172 66.255 63.100 -0.029 0.000 0.848 130 P CB -0.546 31.146 31.700 -0.014 0.000 0.787 131 A N -3.009 119.789 122.820 -0.037 0.000 1.940 131 A HA -0.222 nan 4.320 nan 0.000 0.219 131 A C 2.106 179.672 177.584 -0.029 0.000 1.176 131 A CA 2.957 54.975 52.037 -0.033 0.000 0.631 131 A CB -0.752 18.226 19.000 -0.037 0.000 0.814 131 A HN -0.160 8.423 8.150 -0.044 -0.460 0.446 132 L N -1.653 119.557 121.223 -0.022 0.000 2.093 132 L HA -0.337 nan 4.340 nan 0.000 0.208 132 L C 1.299 178.158 176.870 -0.019 0.000 1.085 132 L CA 2.820 57.658 54.840 -0.003 0.000 0.755 132 L CB -0.330 41.758 42.059 0.049 0.000 0.904 132 L HN -0.414 7.724 8.230 -0.029 0.074 0.435 133 D N -1.489 118.896 120.400 -0.025 0.000 2.104 133 D HA -0.407 nan 4.640 nan 0.000 0.194 133 D C 2.054 178.330 176.300 -0.040 0.000 0.994 133 D CA 3.771 57.749 54.000 -0.036 0.000 0.830 133 D CB -0.126 40.654 40.800 -0.033 0.000 0.959 133 D HN -0.451 7.906 8.370 -0.022 0.000 0.452 134 S N -0.098 115.582 115.700 -0.033 0.000 2.351 134 S HA -0.382 nan 4.470 nan 0.000 0.220 134 S C 1.868 176.437 174.600 -0.052 0.000 1.035 134 S CA 3.492 61.673 58.200 -0.032 0.000 1.031 134 S CB -0.177 63.007 63.200 -0.026 0.000 0.928 134 S HN -0.438 7.855 8.310 -0.028 0.000 0.433 135 A N 1.497 124.282 122.820 -0.059 0.000 1.896 135 A HA -0.382 nan 4.320 nan 0.000 0.220 135 A C 2.072 179.576 177.584 -0.133 0.000 1.206 135 A CA 3.108 55.092 52.037 -0.088 0.000 0.647 135 A CB -0.923 18.031 19.000 -0.075 0.000 0.828 135 A HN 0.254 8.263 8.150 -0.047 0.113 0.455 136 I N -2.597 117.900 120.570 -0.121 0.000 2.151 136 I HA -0.655 nan 4.170 nan 0.000 0.243 136 I C 2.275 178.287 176.117 -0.176 0.000 1.080 136 I CA 3.926 65.132 61.300 -0.156 0.000 1.339 136 I CB -0.347 37.583 38.000 -0.117 0.000 1.039 136 I HN 0.031 8.189 8.210 -0.087 0.000 0.409 137 S N -0.596 115.028 115.700 -0.126 0.000 2.370 137 S HA -0.372 nan 4.470 nan 0.000 0.226 137 S C 1.684 176.177 174.600 -0.178 0.000 1.033 137 S CA 3.568 61.694 58.200 -0.122 0.000 1.011 137 S CB -0.155 63.034 63.200 -0.018 0.000 0.852 137 S HN -0.241 8.015 8.310 -0.090 0.000 0.457 138 T N 2.984 117.473 114.554 -0.109 0.000 2.684 138 T HA -0.168 nan 4.350 nan 0.000 0.267 138 T C 2.209 176.804 174.700 -0.176 0.000 1.036 138 T CA 3.959 66.011 62.100 -0.081 0.000 1.148 138 T CB 0.057 68.881 68.868 -0.073 0.000 0.863 138 T HN -0.197 7.990 8.240 -0.089 0.000 0.436 139 L N -0.376 120.694 121.223 -0.254 0.000 2.362 139 L HA -0.260 nan 4.340 nan 0.000 0.219 139 L C 1.559 178.269 176.870 -0.267 0.000 1.134 139 L CA 2.616 57.266 54.840 -0.317 0.000 0.807 139 L CB -0.402 41.333 42.059 -0.540 0.000 0.927 139 L HN -0.041 8.042 8.230 -0.245 0.000 0.447 140 L N -4.545 116.443 121.223 -0.391 0.000 2.376 140 L HA -0.176 nan 4.340 nan 0.000 0.219 140 L C -0.257 176.396 176.870 -0.362 0.000 1.133 140 L CA 0.959 55.547 54.840 -0.420 0.000 0.816 140 L CB 0.514 42.234 42.059 -0.566 0.000 0.933 140 L HN -0.760 7.059 8.230 -0.429 0.154 0.449 141 H N -3.330 115.748 119.070 0.015 0.000 2.823 141 H HA 0.166 nan 4.556 nan 0.000 0.332 141 H C -1.292 174.069 175.328 0.054 0.000 0.980 141 H CA -2.254 53.827 56.048 0.055 0.000 1.286 141 H CB 0.599 30.378 29.762 0.028 0.000 1.541 141 H HN -0.808 7.223 8.280 -0.310 0.063 0.521 142 Y N 4.375 124.731 120.300 0.093 0.000 2.805 142 Y HA -0.318 nan 4.550 nan 0.000 0.331 142 Y C -0.868 175.065 175.900 0.055 0.000 1.241 142 Y CA 1.609 59.731 58.100 0.036 0.000 1.546 142 Y CB 0.448 39.001 38.460 0.156 0.000 1.248 142 Y HN 0.379 8.884 8.280 0.376 0.000 0.559 143 D N 7.432 127.469 120.400 -0.604 0.000 2.591 143 D HA 0.054 nan 4.640 nan 0.000 0.222 143 D C -0.508 175.474 176.300 -0.530 0.000 1.360 143 D CA -0.298 53.362 54.000 -0.566 0.000 0.967 143 D CB 1.291 41.965 40.800 -0.210 0.000 1.456 143 D HN -0.299 7.821 8.370 -0.416 0.000 0.588 144 S N 4.382 119.724 115.700 -0.596 0.000 2.428 144 S HA -0.202 nan 4.470 nan 0.000 0.230 144 S C 1.635 176.291 174.600 0.094 0.000 1.014 144 S CA 2.294 60.407 58.200 -0.145 0.000 0.957 144 S CB 0.367 63.582 63.200 0.025 0.000 0.784 144 S HN 0.175 8.101 8.310 -0.641 0.000 0.499 145 T N 4.266 118.825 114.554 0.010 0.000 2.851 145 T HA -0.085 nan 4.350 nan 0.000 0.262 145 T C 1.378 176.081 174.700 0.005 0.000 1.043 145 T CA 4.151 66.275 62.100 0.041 0.000 1.140 145 T CB -0.241 68.635 68.868 0.014 0.000 0.872 145 T HN -0.435 7.923 8.240 -0.071 -0.161 0.446 146 A N 0.471 123.272 122.820 -0.032 0.000 1.968 146 A HA -0.076 nan 4.320 nan 0.000 0.217 146 A C 1.446 179.009 177.584 -0.035 0.000 1.169 146 A CA 2.593 54.608 52.037 -0.037 0.000 0.638 146 A CB -0.580 18.393 19.000 -0.046 0.000 0.812 146 A HN -0.405 8.018 8.150 -0.061 -0.309 0.446 147 A N -2.580 120.223 122.820 -0.027 0.000 2.015 147 A HA -0.256 nan 4.320 nan 0.000 0.219 147 A C 1.533 179.148 177.584 0.053 0.000 1.163 147 A CA 2.665 54.702 52.037 0.001 0.000 0.646 147 A CB -0.738 18.286 19.000 0.039 0.000 0.806 147 A HN 0.514 8.631 8.150 -0.055 0.000 0.448 148 A N -2.003 120.843 122.820 0.043 0.000 1.902 148 A HA -0.273 nan 4.320 nan 0.000 0.217 148 A C 2.178 179.728 177.584 -0.057 0.000 1.181 148 A CA 3.104 55.079 52.037 -0.104 0.000 0.623 148 A CB -0.725 18.083 19.000 -0.320 0.000 0.818 148 A HN -0.499 7.701 8.150 0.084 0.000 0.443 149 G N -2.414 106.361 108.800 -0.041 0.000 2.418 149 G HA2 -0.393 nan 3.960 nan 0.000 0.217 149 G HA3 -0.393 nan 3.960 nan 0.000 0.217 149 G C 0.817 175.701 174.900 -0.026 0.000 1.158 149 G CA 1.424 46.506 45.100 -0.031 0.000 0.771 149 G HN -0.639 7.628 8.290 -0.038 0.000 0.545 150 A N 1.977 124.773 122.820 -0.040 0.000 1.940 150 A HA -0.245 nan 4.320 nan 0.000 0.219 150 A C 2.097 179.653 177.584 -0.047 0.000 1.176 150 A CA 2.762 54.763 52.037 -0.061 0.000 0.631 150 A CB -0.659 18.275 19.000 -0.109 0.000 0.814 150 A HN -0.384 7.741 8.150 -0.042 0.000 0.446 151 L N -2.773 118.442 121.223 -0.014 0.000 2.313 151 L HA -0.260 nan 4.340 nan 0.000 0.214 151 L C 2.113 179.038 176.870 0.090 0.000 1.119 151 L CA 2.481 57.351 54.840 0.051 0.000 0.809 151 L CB -0.158 42.006 42.059 0.174 0.000 0.933 151 L HN 0.017 8.239 8.230 -0.010 0.002 0.449 152 L N -1.192 120.073 121.223 0.070 0.000 2.201 152 L HA -0.319 nan 4.340 nan 0.000 0.212 152 L C 2.168 179.077 176.870 0.065 0.000 1.105 152 L CA 3.196 58.094 54.840 0.097 0.000 0.775 152 L CB -0.467 41.622 42.059 0.051 0.000 0.913 152 L HN -0.361 7.820 8.230 0.041 0.073 0.440 153 V N -0.247 119.682 119.914 0.026 0.000 2.599 153 V HA -0.236 nan 4.120 nan 0.000 0.245 153 V C 2.039 178.150 176.094 0.027 0.000 1.046 153 V CA 3.812 66.118 62.300 0.011 0.000 1.065 153 V CB -0.448 31.368 31.823 -0.012 0.000 0.703 153 V HN -0.534 7.551 8.190 0.013 0.113 0.464 154 L N 0.897 122.134 121.223 0.023 0.000 2.017 154 L HA -0.306 nan 4.340 nan 0.000 0.208 154 L C 1.431 178.339 176.870 0.063 0.000 1.073 154 L CA 3.650 58.511 54.840 0.034 0.000 0.745 154 L CB -0.072 41.981 42.059 -0.010 0.000 0.894 154 L HN 0.113 8.237 8.230 0.007 0.110 0.432 155 I N -2.610 118.002 120.570 0.069 0.000 2.151 155 I HA -0.690 nan 4.170 nan 0.000 0.243 155 I C 2.074 178.220 176.117 0.049 0.000 1.080 155 I CA 4.135 65.463 61.300 0.047 0.000 1.339 155 I CB -0.348 37.681 38.000 0.048 0.000 1.039 155 I HN -0.123 8.134 8.210 0.079 0.000 0.409 156 Q N -2.203 117.646 119.800 0.081 0.000 2.123 156 Q HA -0.308 nan 4.340 nan 0.000 0.199 156 Q C 2.628 178.664 176.000 0.060 0.000 0.966 156 Q CA 3.267 59.110 55.803 0.066 0.000 0.845 156 Q CB 0.121 28.884 28.738 0.042 0.000 0.907 156 Q HN -0.440 7.885 8.270 0.092 0.000 0.439 157 T N -6.347 108.254 114.554 0.079 0.000 3.085 157 T HA -0.049 nan 4.350 nan 0.000 0.263 157 T C 1.004 175.845 174.700 0.234 0.000 1.127 157 T CA 2.552 64.737 62.100 0.141 0.000 1.103 157 T CB -0.367 68.570 68.868 0.115 0.000 0.921 157 T HN -0.266 8.016 8.240 0.071 0.000 0.510 158 T N -2.084 112.557 114.554 0.144 0.000 3.397 158 T HA 0.193 nan 4.350 nan 0.000 0.233 158 T C 1.000 175.661 174.700 -0.064 0.000 0.969 158 T CA 0.738 62.892 62.100 0.092 0.000 1.316 158 T CB 0.502 69.483 68.868 0.188 0.000 1.175 158 T HN -0.253 8.030 8.240 0.107 0.021 0.381 159 A N 2.647 125.423 122.820 -0.074 0.000 1.883 159 A HA -0.246 nan 4.320 nan 0.000 0.217 159 A C 2.227 179.679 177.584 -0.221 0.000 1.186 159 A CA 3.379 55.309 52.037 -0.178 0.000 0.624 159 A CB -0.856 18.011 19.000 -0.223 0.000 0.822 159 A HN -0.125 8.011 8.150 -0.024 0.000 0.444 160 E N -2.600 117.526 120.200 -0.123 0.000 2.204 160 E HA -0.294 nan 4.350 nan 0.000 0.194 160 E C 2.185 178.791 176.600 0.010 0.000 0.989 160 E CA 2.495 58.864 56.400 -0.051 0.000 0.824 160 E CB -0.498 29.233 29.700 0.051 0.000 0.756 160 E HN -0.211 8.108 8.360 -0.070 0.000 0.477 161 A N -0.803 122.007 122.820 -0.016 0.000 1.929 161 A HA -0.140 nan 4.320 nan 0.000 0.216 161 A C 1.851 179.363 177.584 -0.120 0.000 1.176 161 A CA 2.670 54.697 52.037 -0.016 0.000 0.628 161 A CB -0.906 18.113 19.000 0.033 0.000 0.816 161 A HN -0.560 7.582 8.150 -0.014 0.000 0.444 162 A N -1.806 120.887 122.820 -0.211 0.000 1.908 162 A HA -0.350 nan 4.320 nan 0.000 0.218 162 A C 2.261 179.693 177.584 -0.252 0.000 1.181 162 A CA 3.045 54.926 52.037 -0.260 0.000 0.627 162 A CB -0.813 18.018 19.000 -0.280 0.000 0.818 162 A HN 0.252 8.277 8.150 -0.208 0.000 0.445 163 R N -3.234 117.061 120.500 -0.341 0.000 2.096 163 R HA -0.238 nan 4.340 nan 0.000 0.235 163 R C 0.352 176.300 176.300 -0.586 0.000 1.127 163 R CA 3.296 59.048 56.100 -0.578 0.000 0.968 163 R CB 0.693 30.396 30.300 -0.995 0.000 0.861 163 R HN -0.579 7.491 8.270 -0.332 0.000 0.440 164 F N -5.105 114.794 119.950 -0.086 0.000 2.557 164 F HA 0.347 nan 4.527 nan 0.000 0.316 164 F C -0.860 174.948 175.800 0.013 0.000 1.141 164 F CA -1.553 56.451 58.000 0.007 0.000 0.922 164 F CB 2.405 41.437 39.000 0.053 0.000 1.194 164 F HN -0.468 7.852 8.300 0.035 0.000 0.443 165 K N 5.901 126.427 120.400 0.211 0.000 2.209 165 K HA -0.368 nan 4.320 nan 0.000 0.204 165 K C 1.320 178.016 176.600 0.160 0.000 1.048 165 K CA 3.253 59.618 56.287 0.130 0.000 0.940 165 K CB 0.198 32.755 32.500 0.096 0.000 0.729 165 K HN 0.521 8.828 8.250 0.218 0.074 0.451 166 Y N -0.138 120.222 120.300 0.100 0.000 2.145 166 Y HA -0.362 nan 4.550 nan 0.000 0.286 166 Y C 1.523 177.445 175.900 0.036 0.000 1.145 166 Y CA 3.613 61.739 58.100 0.044 0.000 1.148 166 Y CB 0.116 38.575 38.460 -0.001 0.000 0.981 166 Y HN 0.024 8.910 8.280 0.375 -0.380 0.507 167 I N -2.132 118.463 120.570 0.042 0.000 2.353 167 I HA -0.563 nan 4.170 nan 0.000 0.248 167 I C 1.376 177.471 176.117 -0.036 0.000 1.119 167 I CA 3.417 64.679 61.300 -0.063 0.000 1.417 167 I CB -0.135 37.907 38.000 0.070 0.000 1.078 167 I HN -0.456 7.878 8.210 0.229 0.013 0.421 168 E N 0.259 120.478 120.200 0.031 0.000 2.118 168 E HA -0.491 nan 4.350 nan 0.000 0.195 168 E C 2.331 178.981 176.600 0.084 0.000 0.992 168 E CA 3.662 60.114 56.400 0.087 0.000 0.804 168 E CB -0.324 29.380 29.700 0.007 0.000 0.741 168 E HN -0.524 7.872 8.360 0.060 0.000 0.458 169 Q N -1.261 118.521 119.800 -0.030 0.000 2.187 169 Q HA -0.259 nan 4.340 nan 0.000 0.199 169 Q C 2.790 178.705 176.000 -0.142 0.000 0.957 169 Q CA 2.728 58.494 55.803 -0.062 0.000 0.857 169 Q CB 0.060 28.760 28.738 -0.064 0.000 0.929 169 Q HN -0.406 7.845 8.270 -0.038 -0.003 0.453 170 Q N -0.176 119.461 119.800 -0.271 0.000 2.152 170 Q HA -0.303 nan 4.340 nan 0.000 0.206 170 Q C 2.720 178.619 176.000 -0.169 0.000 0.985 170 Q CA 3.019 58.663 55.803 -0.265 0.000 0.863 170 Q CB -0.426 28.102 28.738 -0.350 0.000 0.904 170 Q HN -0.021 8.028 8.270 -0.367 0.000 0.422 171 I N -2.205 118.282 120.570 -0.138 0.000 2.500 171 I HA -0.221 nan 4.170 nan 0.000 0.252 171 I C 3.024 178.971 176.117 -0.283 0.000 1.142 171 I CA 1.206 62.375 61.300 -0.218 0.000 1.451 171 I CB -1.129 36.713 38.000 -0.262 0.000 1.093 171 I HN -0.501 7.533 8.210 -0.089 0.122 0.430 172 Q N 0.817 120.535 119.800 -0.138 0.000 2.119 172 Q HA -0.284 nan 4.340 nan 0.000 0.201 172 Q C 2.604 178.532 176.000 -0.120 0.000 0.972 172 Q CA 3.295 59.040 55.803 -0.097 0.000 0.847 172 Q CB -0.323 28.432 28.738 0.028 0.000 0.903 172 Q HN -0.270 7.975 8.270 -0.042 0.000 0.433 173 E N -1.293 118.845 120.200 -0.103 0.000 2.209 173 E HA -0.247 nan 4.350 nan 0.000 0.196 173 E C 0.958 177.492 176.600 -0.109 0.000 0.993 173 E CA 2.173 58.520 56.400 -0.089 0.000 0.819 173 E CB -0.053 29.596 29.700 -0.085 0.000 0.745 173 E HN -0.358 7.946 8.360 -0.093 0.000 0.477 174 R N -2.278 118.127 120.500 -0.157 0.000 2.696 174 R HA 0.248 nan 4.340 nan 0.000 0.355 174 R C -0.182 175.982 176.300 -0.225 0.000 1.138 174 R CA -1.324 54.683 56.100 -0.154 0.000 1.059 174 R CB -0.216 30.001 30.300 -0.138 0.000 1.380 174 R HN -0.533 7.417 8.270 -0.186 0.208 0.578 175 A N -0.012 122.607 122.820 -0.334 0.000 2.066 175 A HA -0.143 nan 4.320 nan 0.000 0.218 175 A C -0.401 176.740 177.584 -0.740 0.000 1.157 175 A CA 2.784 54.481 52.037 -0.566 0.000 0.670 175 A CB 0.137 18.699 19.000 -0.730 0.000 0.804 175 A HN -0.640 7.257 8.150 -0.292 0.079 0.453 176 Y N -6.336 113.943 120.300 -0.035 0.000 2.672 176 Y HA 0.180 nan 4.550 nan 0.000 0.252 176 Y C -0.846 175.036 175.900 -0.029 0.000 1.132 176 Y CA -1.610 56.473 58.100 -0.028 0.000 1.228 176 Y CB 0.523 38.971 38.460 -0.019 0.000 1.310 176 Y HN -0.329 7.795 8.280 -0.217 0.026 0.549 177 R N 0.330 120.849 120.500 0.031 0.000 2.536 177 R HA 0.126 nan 4.340 nan 0.000 0.269 177 R C -2.406 173.877 176.300 -0.027 0.000 1.113 177 R CA -0.937 55.172 56.100 0.016 0.000 0.948 177 R CB 2.599 32.916 30.300 0.028 0.000 1.237 177 R HN -0.816 7.429 8.270 -0.041 0.000 0.441 178 D N 3.344 123.728 120.400 -0.028 0.000 2.312 178 D HA 0.288 nan 4.640 nan 0.000 0.248 178 D C -1.491 174.786 176.300 -0.038 0.000 1.086 178 D CA -0.447 53.527 54.000 -0.043 0.000 0.948 178 D CB 1.258 42.035 40.800 -0.038 0.000 1.162 178 D HN -0.041 8.319 8.370 -0.016 0.000 0.446 179 E N -0.211 119.962 120.200 -0.046 0.000 2.390 179 E HA 0.190 nan 4.350 nan 0.000 0.280 179 E C -0.840 175.734 176.600 -0.043 0.000 0.992 179 E CA -0.910 55.467 56.400 -0.039 0.000 0.790 179 E CB 4.077 33.753 29.700 -0.039 0.000 1.248 179 E HN 0.022 8.349 8.360 -0.055 0.000 0.447 180 V N -0.411 119.481 119.914 -0.037 0.000 2.963 180 V HA 0.156 nan 4.120 nan 0.000 0.306 180 V C -1.861 174.207 176.094 -0.043 0.000 1.077 180 V CA -2.216 60.060 62.300 -0.040 0.000 1.124 180 V CB -1.255 30.547 31.823 -0.035 0.000 0.987 180 V HN 0.426 8.597 8.190 -0.032 0.000 0.487 181 P HA 0.062 nan 4.420 nan 0.000 0.269 181 P C -1.327 175.957 177.300 -0.028 0.000 1.215 181 P CA -0.172 62.900 63.100 -0.047 0.000 0.780 181 P CB 0.496 32.160 31.700 -0.060 0.000 0.898 182 S N 1.044 116.742 115.700 -0.003 0.000 2.589 182 S HA -0.083 nan 4.470 nan 0.000 0.265 182 S C 1.591 176.199 174.600 0.012 0.000 1.342 182 S CA -0.054 58.161 58.200 0.024 0.000 1.005 182 S CB 1.025 64.279 63.200 0.089 0.000 0.909 182 S HN 0.143 8.450 8.310 -0.004 0.000 0.555 183 L N 2.233 123.456 121.223 -0.000 0.000 2.042 183 L HA -0.366 nan 4.340 nan 0.000 0.210 183 L C 1.883 178.736 176.870 -0.029 0.000 1.076 183 L CA 3.953 58.781 54.840 -0.020 0.000 0.749 183 L CB -0.880 41.164 42.059 -0.024 0.000 0.893 183 L HN 0.564 8.794 8.230 0.001 0.000 0.432 184 A N -1.900 120.907 122.820 -0.022 0.000 1.873 184 A HA -0.392 nan 4.320 nan 0.000 0.218 184 A C 2.175 179.730 177.584 -0.048 0.000 1.193 184 A CA 3.134 55.118 52.037 -0.089 0.000 0.629 184 A CB -1.433 17.453 19.000 -0.190 0.000 0.826 184 A HN 0.011 8.163 8.150 0.002 0.000 0.447 185 T N 2.380 116.994 114.554 0.101 0.000 2.652 185 T HA -0.349 nan 4.350 nan 0.000 0.267 185 T C 2.054 176.723 174.700 -0.052 0.000 1.039 185 T CA 5.076 67.214 62.100 0.063 0.000 1.153 185 T CB -0.552 68.352 68.868 0.059 0.000 0.863 185 T HN -0.724 7.634 8.240 0.198 0.000 0.428 186 I N 0.220 120.755 120.570 -0.058 0.000 2.264 186 I HA -0.407 nan 4.170 nan 0.000 0.248 186 I C 1.829 177.904 176.117 -0.070 0.000 1.111 186 I CA 2.618 63.866 61.300 -0.086 0.000 1.382 186 I CB -1.767 36.181 38.000 -0.085 0.000 1.060 186 I HN -0.084 8.102 8.210 -0.039 0.000 0.418 187 S N 0.380 116.036 115.700 -0.073 0.000 2.353 187 S HA -0.288 nan 4.470 nan 0.000 0.222 187 S C 2.607 177.152 174.600 -0.092 0.000 1.035 187 S CA 3.537 61.696 58.200 -0.069 0.000 1.025 187 S CB -0.266 62.883 63.200 -0.086 0.000 0.902 187 S HN 0.043 8.122 8.310 -0.070 0.189 0.440 188 L N 0.924 122.019 121.223 -0.213 0.000 2.012 188 L HA -0.348 nan 4.340 nan 0.000 0.210 188 L C 1.552 178.276 176.870 -0.244 0.000 1.073 188 L CA 2.844 57.406 54.840 -0.463 0.000 0.748 188 L CB -0.219 41.301 42.059 -0.898 0.000 0.891 188 L HN 0.357 8.461 8.230 -0.209 0.000 0.431 189 E N -2.533 117.618 120.200 -0.082 0.000 2.085 189 E HA -0.392 nan 4.350 nan 0.000 0.194 189 E C 3.083 179.838 176.600 0.260 0.000 0.994 189 E CA 2.883 59.376 56.400 0.155 0.000 0.801 189 E CB -0.285 29.479 29.700 0.107 0.000 0.743 189 E HN -0.229 8.054 8.360 -0.128 0.000 0.453 190 N N -1.580 117.218 118.700 0.164 0.000 2.331 190 N HA -0.108 nan 4.740 nan 0.000 0.180 190 N C 1.355 176.993 175.510 0.212 0.000 1.019 190 N CA 2.067 55.228 53.050 0.186 0.000 0.881 190 N CB -0.151 38.399 38.487 0.105 0.000 0.972 190 N HN -0.373 8.041 8.380 0.073 0.010 0.435 191 S N -0.912 114.920 115.700 0.219 0.000 2.605 191 S HA 0.154 nan 4.470 nan 0.000 0.217 191 S C 0.134 174.950 174.600 0.359 0.000 0.958 191 S CA 0.821 59.156 58.200 0.226 0.000 0.919 191 S CB 0.151 63.443 63.200 0.154 0.000 0.780 191 S HN -0.455 7.834 8.310 0.165 0.120 0.507 192 W N 3.529 124.995 121.300 0.276 0.000 2.335 192 W HA -0.317 nan 4.660 nan 0.000 0.311 192 W C 0.989 177.583 176.519 0.124 0.000 1.213 192 W CA 5.117 62.628 57.345 0.277 0.000 1.274 192 W CB -0.393 29.209 29.460 0.236 0.000 1.148 192 W HN -0.684 7.795 8.180 0.601 0.062 0.498 193 S N -1.824 113.966 115.700 0.149 0.000 2.348 193 S HA -0.374 nan 4.470 nan 0.000 0.221 193 S C 2.426 176.951 174.600 -0.125 0.000 1.033 193 S CA 4.966 63.110 58.200 -0.094 0.000 1.010 193 S CB -0.785 62.441 63.200 0.045 0.000 0.891 193 S HN 0.132 8.659 8.310 0.361 0.000 0.442 194 G N 0.624 109.406 108.800 -0.031 0.000 2.421 194 G HA2 -0.318 nan 3.960 nan 0.000 0.216 194 G HA3 -0.318 nan 3.960 nan 0.000 0.216 194 G C 1.060 175.884 174.900 -0.128 0.000 1.171 194 G CA 1.698 46.759 45.100 -0.065 0.000 0.775 194 G HN -0.033 8.283 8.290 0.043 0.000 0.543 195 L N 1.113 122.303 121.223 -0.056 0.000 2.013 195 L HA -0.519 nan 4.340 nan 0.000 0.212 195 L C 2.368 179.125 176.870 -0.188 0.000 1.073 195 L CA 3.202 57.998 54.840 -0.073 0.000 0.753 195 L CB -0.132 42.010 42.059 0.139 0.000 0.890 195 L HN 0.482 8.734 8.230 0.037 0.000 0.432 196 S N -1.782 113.765 115.700 -0.255 0.000 2.383 196 S HA -0.368 nan 4.470 nan 0.000 0.229 196 S C 2.201 176.646 174.600 -0.258 0.000 1.030 196 S CA 3.496 61.504 58.200 -0.320 0.000 1.002 196 S CB -0.675 62.186 63.200 -0.565 0.000 0.829 196 S HN 0.010 8.147 8.310 -0.290 0.000 0.467 197 K N 1.559 121.808 120.400 -0.253 0.000 2.007 197 K HA -0.314 nan 4.320 nan 0.000 0.206 197 K C 2.194 178.641 176.600 -0.254 0.000 1.047 197 K CA 3.155 59.315 56.287 -0.212 0.000 0.937 197 K CB -0.116 32.278 32.500 -0.176 0.000 0.718 197 K HN -0.517 7.480 8.250 -0.252 0.102 0.438 198 Q N -1.608 117.949 119.800 -0.406 0.000 2.084 198 Q HA -0.268 nan 4.340 nan 0.000 0.202 198 Q C 2.958 178.538 176.000 -0.700 0.000 0.978 198 Q CA 2.430 57.823 55.803 -0.684 0.000 0.844 198 Q CB -0.361 27.646 28.738 -1.219 0.000 0.898 198 Q HN -0.048 7.991 8.270 -0.384 0.000 0.426 199 I N -1.218 119.026 120.570 -0.543 0.000 2.264 199 I HA -0.515 nan 4.170 nan 0.000 0.248 199 I C 2.064 178.234 176.117 0.087 0.000 1.111 199 I CA 3.627 64.897 61.300 -0.050 0.000 1.382 199 I CB -0.439 37.593 38.000 0.053 0.000 1.060 199 I HN -0.146 7.725 8.210 -0.565 0.000 0.418 200 Q N -1.455 118.327 119.800 -0.031 0.000 2.137 200 Q HA -0.220 nan 4.340 nan 0.000 0.198 200 Q C 2.650 178.652 176.000 0.003 0.000 0.960 200 Q CA 2.562 58.360 55.803 -0.009 0.000 0.847 200 Q CB 0.033 28.732 28.738 -0.065 0.000 0.915 200 Q HN -0.619 7.458 8.270 -0.121 0.120 0.448 201 L N -1.372 119.834 121.223 -0.029 0.000 2.275 201 L HA -0.180 nan 4.340 nan 0.000 0.215 201 L C 1.188 178.094 176.870 0.060 0.000 1.119 201 L CA 1.588 56.423 54.840 -0.008 0.000 0.790 201 L CB -0.617 41.412 42.059 -0.049 0.000 0.919 201 L HN 0.176 8.355 8.230 -0.085 0.000 0.443 202 A N -2.059 120.840 122.820 0.133 0.000 1.969 202 A HA -0.245 nan 4.320 nan 0.000 0.218 202 A C 0.206 177.948 177.584 0.263 0.000 1.169 202 A CA 2.165 54.349 52.037 0.245 0.000 0.635 202 A CB -0.300 18.924 19.000 0.373 0.000 0.810 202 A HN -0.327 7.772 8.150 0.097 0.109 0.445 203 Q N -0.729 119.205 119.800 0.223 0.000 2.263 203 Q HA -0.263 nan 4.340 nan 0.000 0.289 203 Q C 1.143 177.175 176.000 0.053 0.000 1.061 203 Q CA 0.982 56.830 55.803 0.075 0.000 0.927 203 Q CB -0.177 28.521 28.738 -0.066 0.000 1.154 203 Q HN -0.615 7.790 8.270 0.226 0.000 0.378 204 G N 4.167 112.996 108.800 0.047 0.000 2.162 204 G HA2 -0.400 nan 3.960 nan 0.000 0.260 204 G HA3 -0.400 nan 3.960 nan 0.000 0.260 204 G C -0.551 174.379 174.900 0.050 0.000 0.976 204 G CA 0.420 45.541 45.100 0.036 0.000 0.655 204 G HN 0.707 9.021 8.290 0.041 0.000 0.533 205 N N 0.082 118.830 118.700 0.080 0.000 2.299 205 N HA 0.148 nan 4.740 nan 0.000 0.246 205 N C -0.939 174.624 175.510 0.088 0.000 1.254 205 N CA -0.585 52.511 53.050 0.077 0.000 0.879 205 N CB 0.459 38.996 38.487 0.083 0.000 1.214 205 N HN 0.231 8.475 8.380 0.109 0.201 0.510 206 N N -2.779 115.980 118.700 0.099 0.000 2.776 206 N HA -0.284 nan 4.740 nan 0.000 0.249 206 N C -0.108 175.469 175.510 0.111 0.000 1.111 206 N CA 0.846 53.953 53.050 0.096 0.000 0.711 206 N CB -2.069 36.451 38.487 0.055 0.000 1.065 206 N HN 0.101 8.473 8.380 0.098 0.066 0.556 207 G N -5.250 103.663 108.800 0.190 0.000 2.148 207 G HA2 -0.560 nan 3.960 nan 0.000 0.254 207 G HA3 -0.560 nan 3.960 nan 0.000 0.254 207 G C -1.490 173.431 174.900 0.035 0.000 0.981 207 G CA 0.615 45.778 45.100 0.104 0.000 0.670 207 G HN 0.159 8.490 8.290 0.246 0.106 0.528 208 I N -0.309 120.319 120.570 0.097 0.000 2.428 208 I HA 0.384 nan 4.170 nan 0.000 0.296 208 I C -0.999 175.269 176.117 0.252 0.000 0.985 208 I CA -0.716 60.634 61.300 0.082 0.000 1.260 208 I CB 1.051 39.081 38.000 0.050 0.000 1.389 208 I HN -0.830 7.293 8.210 0.120 0.159 0.484 209 F N 5.791 125.734 119.950 -0.011 0.000 2.396 209 F HA 0.043 nan 4.527 nan 0.000 0.343 209 F C 0.230 176.030 175.800 -0.001 0.000 1.104 209 F CA -1.406 56.591 58.000 -0.005 0.000 1.161 209 F CB 0.293 39.286 39.000 -0.012 0.000 1.146 209 F HN 0.098 8.508 8.300 0.185 0.000 0.522 210 R N 1.988 122.567 120.500 0.132 0.000 2.075 210 R HA -0.084 nan 4.340 nan 0.000 0.232 210 R C 0.348 176.688 176.300 0.067 0.000 1.126 210 R CA 1.343 57.485 56.100 0.071 0.000 0.963 210 R CB 0.252 30.567 30.300 0.025 0.000 0.858 210 R HN 0.245 8.693 8.270 0.075 -0.133 0.435 211 T N 2.501 117.092 114.554 0.062 0.000 2.841 211 T HA 0.387 nan 4.350 nan 0.000 0.285 211 T C -2.515 172.253 174.700 0.113 0.000 0.991 211 T CA -2.252 59.884 62.100 0.059 0.000 0.966 211 T CB 1.506 70.385 68.868 0.018 0.000 0.962 211 T HN -0.798 7.690 8.240 0.039 -0.225 0.438 212 P HA 0.021 nan 4.420 nan 0.000 0.265 212 P C -1.529 175.848 177.300 0.129 0.000 1.193 212 P CA -0.012 63.179 63.100 0.153 0.000 0.765 212 P CB 0.354 32.103 31.700 0.083 0.000 0.823 213 I N 5.201 125.880 120.570 0.181 0.000 2.321 213 I HA 0.090 nan 4.170 nan 0.000 0.291 213 I C -1.233 174.937 176.117 0.089 0.000 0.998 213 I CA -1.649 59.728 61.300 0.128 0.000 1.227 213 I CB 0.954 39.059 38.000 0.175 0.000 1.368 213 I HN 0.162 8.525 8.210 0.255 0.000 0.466 214 V N 7.892 127.838 119.914 0.054 0.000 2.350 214 V HA 0.527 nan 4.120 nan 0.000 0.276 214 V C -1.920 174.185 176.094 0.018 0.000 1.028 214 V CA -2.086 60.231 62.300 0.029 0.000 0.860 214 V CB 0.333 32.168 31.823 0.019 0.000 0.990 214 V HN 0.336 8.557 8.190 0.051 0.000 0.453 215 L N 7.614 128.838 121.223 0.002 0.000 2.325 215 L HA 0.568 nan 4.340 nan 0.000 0.278 215 L C 0.221 177.069 176.870 -0.037 0.000 1.023 215 L CA -1.380 53.447 54.840 -0.023 0.000 0.811 215 L CB 1.953 43.986 42.059 -0.043 0.000 1.249 215 L HN 0.248 8.361 8.230 -0.002 0.116 0.431 216 V N 3.273 123.160 119.914 -0.045 0.000 2.346 216 V HA -0.392 nan 4.120 nan 0.000 0.244 216 V C 0.736 176.789 176.094 -0.068 0.000 1.037 216 V CA 3.530 65.803 62.300 -0.046 0.000 1.029 216 V CB -0.097 31.702 31.823 -0.040 0.000 0.663 216 V HN 0.556 8.717 8.190 -0.047 0.000 0.454 217 D N -2.409 117.932 120.400 -0.098 0.000 3.568 217 D HA -0.367 nan 4.640 nan 0.000 0.236 217 D C 0.426 176.644 176.300 -0.135 0.000 1.910 217 D CA 2.359 56.265 54.000 -0.156 0.000 1.009 217 D CB 0.512 41.195 40.800 -0.195 0.000 0.796 217 D HN -0.721 7.593 8.370 -0.092 0.000 0.915 218 N N 0.736 119.327 118.700 -0.182 0.000 3.303 218 N HA -0.007 nan 4.740 nan 0.000 0.304 218 N C -1.729 173.730 175.510 -0.085 0.000 1.302 218 N CA 0.469 53.446 53.050 -0.123 0.000 1.213 218 N CB -0.504 37.896 38.487 -0.145 0.000 1.481 218 N HN 0.132 8.356 8.380 -0.261 0.000 0.546 219 K N 1.931 122.290 120.400 -0.068 0.000 3.209 219 K HA 0.162 nan 4.320 nan 0.000 0.202 219 K C 0.552 177.130 176.600 -0.037 0.000 1.109 219 K CA -0.678 55.581 56.287 -0.047 0.000 0.968 219 K CB 0.625 33.098 32.500 -0.046 0.000 0.732 219 K HN -0.154 7.952 8.250 -0.071 0.101 0.450 220 G N 1.181 109.960 108.800 -0.034 0.000 3.718 220 G HA2 -0.489 nan 3.960 nan 0.000 0.224 220 G HA3 -0.489 nan 3.960 nan 0.000 0.224 220 G C -0.454 174.430 174.900 -0.026 0.000 1.328 220 G CA 1.461 46.546 45.100 -0.025 0.000 0.974 220 G HN 0.439 8.706 8.290 -0.037 0.000 0.579 221 N N -0.065 118.618 118.700 -0.027 0.000 2.647 221 N HA 0.087 nan 4.740 nan 0.000 0.259 221 N C -2.473 173.022 175.510 -0.025 0.000 1.098 221 N CA 0.348 53.382 53.050 -0.025 0.000 0.984 221 N CB 1.570 40.046 38.487 -0.019 0.000 1.683 221 N HN 0.217 8.479 8.380 -0.028 0.101 0.501 222 R N -0.500 119.985 120.500 -0.025 0.000 2.872 222 R HA -0.321 nan 4.340 nan 0.000 0.287 222 R C -1.458 174.828 176.300 -0.024 0.000 0.969 222 R CA 0.452 56.541 56.100 -0.020 0.000 0.653 222 R CB -1.918 28.373 30.300 -0.015 0.000 1.565 222 R HN 0.083 8.336 8.270 -0.029 0.000 0.432 223 V N -0.114 119.783 119.914 -0.029 0.000 2.966 223 V HA 0.409 nan 4.120 nan 0.000 0.317 223 V C -0.984 175.099 176.094 -0.018 0.000 1.070 223 V CA -1.617 60.664 62.300 -0.031 0.000 1.008 223 V CB 2.359 34.154 31.823 -0.047 0.000 1.070 223 V HN 0.709 8.755 8.190 -0.031 0.125 0.457 224 Q N 0.773 120.562 119.800 -0.019 0.000 2.295 224 Q HA 0.490 nan 4.340 nan 0.000 0.259 224 Q C -1.391 174.598 176.000 -0.019 0.000 0.966 224 Q CA -0.970 54.830 55.803 -0.004 0.000 0.763 224 Q CB 2.802 31.538 28.738 -0.004 0.000 1.283 224 Q HN 0.226 8.478 8.270 -0.030 0.000 0.445 225 I N 6.938 127.513 120.570 0.008 0.000 2.371 225 I HA 0.161 nan 4.170 nan 0.000 0.290 225 I C -0.348 175.705 176.117 -0.106 0.000 1.028 225 I CA -1.388 59.881 61.300 -0.052 0.000 1.345 225 I CB -0.352 37.680 38.000 0.053 0.000 1.407 225 I HN 1.120 9.248 8.210 0.053 0.114 0.501 226 T N 5.268 119.633 114.554 -0.314 0.000 2.964 226 T HA 0.188 nan 4.350 nan 0.000 0.249 226 T C -1.393 172.953 174.700 -0.589 0.000 1.000 226 T CA 1.166 63.101 62.100 -0.276 0.000 0.992 226 T CB 1.751 70.531 68.868 -0.147 0.000 1.087 226 T HN 0.614 8.659 8.240 -0.325 0.000 0.489 227 N N -2.134 116.045 118.700 -0.867 0.000 2.825 227 N HA 0.299 nan 4.740 nan 0.000 0.253 227 N C 0.265 175.305 175.510 -0.782 0.000 1.426 227 N CA -0.852 51.746 53.050 -0.754 0.000 0.851 227 N CB 1.478 39.765 38.487 -0.334 0.000 1.470 227 N HN -0.812 7.077 8.380 -0.820 0.000 0.517 228 V N -8.672 110.942 119.914 -0.500 0.000 3.510 228 V HA 0.219 nan 4.120 nan 0.000 0.270 228 V C 0.659 176.575 176.094 -0.296 0.000 1.201 228 V CA 1.733 63.793 62.300 -0.400 0.000 1.166 228 V CB -1.594 29.842 31.823 -0.645 0.000 0.825 228 V HN 0.708 8.665 8.190 -0.388 0.000 0.484 229 T N -5.278 109.127 114.554 -0.248 0.000 3.100 229 T HA 0.011 nan 4.350 nan 0.000 0.253 229 T C 0.859 175.478 174.700 -0.135 0.000 1.118 229 T CA -0.144 61.861 62.100 -0.160 0.000 1.058 229 T CB -0.292 68.503 68.868 -0.122 0.000 0.953 229 T HN 0.538 9.057 8.240 -0.270 -0.441 0.515 230 S N 2.811 118.406 115.700 -0.175 0.000 2.558 230 S HA -0.158 nan 4.470 nan 0.000 0.291 230 S C 1.113 175.670 174.600 -0.071 0.000 1.306 230 S CA 0.270 58.392 58.200 -0.129 0.000 1.056 230 S CB 1.309 64.411 63.200 -0.164 0.000 0.836 230 S HN -0.640 7.596 8.310 -0.248 -0.075 0.504 231 K N 5.696 126.067 120.400 -0.047 0.000 2.147 231 K HA -0.205 nan 4.320 nan 0.000 0.205 231 K C 1.572 178.179 176.600 0.012 0.000 1.049 231 K CA 2.952 59.228 56.287 -0.018 0.000 0.936 231 K CB -0.645 31.843 32.500 -0.018 0.000 0.722 231 K HN 0.562 8.778 8.250 -0.056 0.000 0.446 232 V N -0.716 119.206 119.914 0.014 0.000 2.568 232 V HA -0.235 nan 4.120 nan 0.000 0.253 232 V C 0.949 177.112 176.094 0.115 0.000 1.072 232 V CA 3.040 65.383 62.300 0.072 0.000 1.084 232 V CB -0.495 31.373 31.823 0.075 0.000 0.676 232 V HN -0.202 7.971 8.190 -0.013 0.009 0.469 233 V N -0.786 119.168 119.914 0.066 0.000 2.426 233 V HA -0.172 nan 4.120 nan 0.000 0.242 233 V C 1.989 178.106 176.094 0.039 0.000 1.036 233 V CA 3.516 65.856 62.300 0.066 0.000 1.044 233 V CB -0.386 31.450 31.823 0.021 0.000 0.688 233 V HN -0.070 7.997 8.190 0.019 0.135 0.462 234 T N -3.284 111.275 114.554 0.009 0.000 2.904 234 T HA -0.110 nan 4.350 nan 0.000 0.267 234 T C 1.538 176.255 174.700 0.028 0.000 1.059 234 T CA 2.741 64.847 62.100 0.009 0.000 1.137 234 T CB 0.091 68.954 68.868 -0.008 0.000 0.879 234 T HN 0.228 8.461 8.240 -0.010 0.000 0.467 235 S N -1.293 114.431 115.700 0.041 0.000 2.631 235 S HA 0.153 nan 4.470 nan 0.000 0.246 235 S C 0.794 175.443 174.600 0.081 0.000 1.068 235 S CA 0.973 59.203 58.200 0.050 0.000 0.995 235 S CB 1.838 65.063 63.200 0.042 0.000 0.944 235 S HN -0.031 8.178 8.310 0.041 0.126 0.529 236 N N 2.879 121.648 118.700 0.115 0.000 2.638 236 N HA 0.107 nan 4.740 nan 0.000 0.220 236 N C -0.733 174.917 175.510 0.232 0.000 1.031 236 N CA 0.528 53.693 53.050 0.192 0.000 1.062 236 N CB 1.718 40.335 38.487 0.218 0.000 1.406 236 N HN -0.844 7.599 8.380 0.105 0.000 0.495 237 I N 1.287 122.010 120.570 0.256 0.000 2.741 237 I HA -0.321 nan 4.170 nan 0.000 0.288 237 I C -0.094 176.030 176.117 0.011 0.000 1.192 237 I CA 1.879 63.248 61.300 0.116 0.000 1.426 237 I CB 0.486 38.577 38.000 0.152 0.000 1.367 237 I HN -0.028 8.324 8.210 0.236 0.000 0.563 238 Q N 7.602 127.349 119.800 -0.089 0.000 2.280 238 Q HA 0.162 nan 4.340 nan 0.000 0.244 238 Q C -0.960 174.986 176.000 -0.090 0.000 0.847 238 Q CA 0.289 56.043 55.803 -0.081 0.000 0.945 238 Q CB 2.070 30.747 28.738 -0.102 0.000 1.115 238 Q HN 0.651 8.692 8.270 -0.223 0.095 0.513 239 L N -2.076 119.126 121.223 -0.035 0.000 2.445 239 L HA 0.497 nan 4.340 nan 0.000 0.262 239 L C -2.115 174.870 176.870 0.191 0.000 0.974 239 L CA -0.308 54.559 54.840 0.046 0.000 0.822 239 L CB 4.261 46.370 42.059 0.082 0.000 1.339 239 L HN -0.686 7.527 8.230 -0.027 0.000 0.409 240 L N 0.865 122.114 121.223 0.044 0.000 2.322 240 L HA 0.491 nan 4.340 nan 0.000 0.281 240 L C -1.457 175.280 176.870 -0.221 0.000 1.014 240 L CA -1.613 53.146 54.840 -0.135 0.000 0.815 240 L CB 2.420 44.405 42.059 -0.123 0.000 1.247 240 L HN 0.177 8.408 8.230 0.002 0.000 0.421 241 L N 4.004 124.836 121.223 -0.650 0.000 2.410 241 L HA -0.159 nan 4.340 nan 0.000 0.273 241 L C -1.375 175.310 176.870 -0.309 0.000 1.144 241 L CA -0.124 54.372 54.840 -0.573 0.000 0.863 241 L CB 0.623 42.084 42.059 -0.998 0.000 1.140 241 L HN -0.365 7.230 8.230 -1.058 0.000 0.463 242 N N 5.018 123.620 118.700 -0.164 0.000 2.454 242 N HA -0.073 nan 4.740 nan 0.000 0.260 242 N C 1.903 177.339 175.510 -0.124 0.000 1.218 242 N CA 1.053 54.035 53.050 -0.113 0.000 0.904 242 N CB 1.678 40.128 38.487 -0.061 0.000 1.065 242 N HN 0.070 8.380 8.380 -0.117 0.000 0.462 243 T N 5.013 119.500 114.554 -0.112 0.000 2.849 243 T HA -0.276 nan 4.350 nan 0.000 0.270 243 T C 2.088 176.737 174.700 -0.084 0.000 1.066 243 T CA 3.498 65.534 62.100 -0.106 0.000 1.130 243 T CB -0.386 68.429 68.868 -0.088 0.000 0.864 243 T HN 0.490 8.975 8.240 -0.106 -0.308 0.481 244 R N 1.069 121.527 120.500 -0.069 0.000 2.152 244 R HA -0.164 nan 4.340 nan 0.000 0.232 244 R C 0.941 177.205 176.300 -0.059 0.000 1.117 244 R CA 1.802 57.869 56.100 -0.056 0.000 0.981 244 R CB -0.984 29.288 30.300 -0.047 0.000 0.870 244 R HN 0.315 8.504 8.270 -0.068 0.040 0.451 245 N N -2.775 115.881 118.700 -0.072 0.000 2.270 245 N HA 0.048 nan 4.740 nan 0.000 0.198 245 N C -0.698 174.760 175.510 -0.087 0.000 1.117 245 N CA 0.801 53.806 53.050 -0.074 0.000 0.845 245 N CB 0.661 39.105 38.487 -0.071 0.000 0.980 245 N HN -0.069 8.083 8.380 -0.085 0.178 0.486 246 I N 0.000 120.515 120.570 -0.091 0.000 2.984 246 I HA 0.000 nan 4.170 nan 0.000 0.288 246 I CA 0.000 61.244 61.300 -0.093 0.000 1.566 246 I CB 0.000 37.929 38.000 -0.118 0.000 1.214 246 I HN 0.000 8.025 8.210 -0.083 0.135 0.494