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 1u3a_1_B DATA FIRST_RESID 2 DATA SEQUENCE QYEDGKQYTT LEKPVAGAPQ VLEFFSFFCP HAYQFEEVLH ISDNVKKKLP DATA SEQUENCE EGVKMTKYHV NFMGGDLGKD LTQAWAVAMA LGVEDKVTVP LFEGVQKTQT DATA SEQUENCE IRSASDIRDV FINAGIKGEE YDAAWNSFVV KSLVAQQEKA AADVQLRGVP DATA SEQUENCE AMFVNGKYQL NPQGMDTSNM DVFVQQYADT VKYLSEK 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.740 176.000 -0.434 0.000 1.003 2 Q CA 0.000 55.559 55.803 -0.406 0.000 1.022 2 Q CB 0.000 28.497 28.738 -0.402 0.000 1.108 3 Y N 1.295 121.485 120.300 -0.183 0.000 2.522 3 Y HA 0.139 4.686 4.550 -0.005 0.000 0.222 3 Y C 0.678 176.533 175.900 -0.074 0.000 0.967 3 Y CA 2.200 60.208 58.100 -0.153 0.000 0.974 3 Y CB -0.497 37.779 38.460 -0.308 0.000 1.024 3 Y HN 0.693 nan 8.280 nan 0.000 0.500 4 E N 0.975 121.284 120.200 0.181 0.000 7.516 4 E HA -0.213 4.134 4.350 -0.005 0.000 0.417 4 E C -0.641 175.781 176.600 -0.297 0.000 0.487 4 E CA 0.359 56.764 56.400 0.007 0.000 0.890 4 E CB -2.130 27.546 29.700 -0.040 0.000 0.951 4 E HN 0.468 nan 8.360 nan 0.000 0.265 5 D N 0.705 120.952 120.400 -0.254 0.000 2.488 5 D HA 0.475 5.112 4.640 -0.005 0.000 0.238 5 D C 1.688 177.800 176.300 -0.313 0.000 1.138 5 D CA 2.679 56.421 54.000 -0.430 0.000 0.873 5 D CB 0.271 41.065 40.800 -0.009 0.000 1.183 5 D HN 1.868 nan 8.370 nan 0.000 0.458 6 G N 1.671 110.263 108.800 -0.345 0.000 2.254 6 G HA2 -0.294 3.662 3.960 -0.005 0.000 0.225 6 G HA3 -0.294 3.662 3.960 -0.005 0.000 0.225 6 G C 1.080 175.878 174.900 -0.170 0.000 1.003 6 G CA 0.971 45.964 45.100 -0.178 0.000 0.622 6 G HN 0.840 nan 8.290 nan 0.000 0.507 7 K N 0.295 120.555 120.400 -0.233 0.000 2.139 7 K HA 0.378 4.694 4.320 -0.005 0.000 0.217 7 K C 2.168 178.689 176.600 -0.132 0.000 1.025 7 K CA 1.684 57.879 56.287 -0.152 0.000 0.947 7 K CB -0.995 31.430 32.500 -0.126 0.000 0.897 7 K HN 0.604 nan 8.250 nan 0.000 0.457 8 Q N -0.137 119.589 119.800 -0.123 0.000 2.425 8 Q HA 0.123 4.460 4.340 -0.005 0.000 0.204 8 Q C 0.052 176.096 176.000 0.073 0.000 0.933 8 Q CA 0.282 56.093 55.803 0.012 0.000 0.939 8 Q CB -0.208 28.617 28.738 0.145 0.000 1.044 8 Q HN 0.819 nan 8.270 nan 0.000 0.513 9 Y N -1.898 118.395 120.300 -0.012 0.000 2.713 9 Y HA 0.647 5.194 4.550 -0.005 0.000 0.335 9 Y C -1.011 174.910 175.900 0.035 0.000 1.222 9 Y CA -0.994 57.094 58.100 -0.020 0.000 1.061 9 Y CB 0.785 39.226 38.460 -0.032 0.000 1.314 9 Y HN -0.055 nan 8.280 nan 0.000 0.453 10 T N -1.277 113.422 114.554 0.243 0.000 2.906 10 T HA 0.674 5.021 4.350 -0.005 0.000 0.295 10 T C -1.036 173.900 174.700 0.393 0.000 1.061 10 T CA -0.859 61.362 62.100 0.202 0.000 1.000 10 T CB 1.639 70.559 68.868 0.088 0.000 1.103 10 T HN 0.767 nan 8.240 nan 0.000 0.486 11 T N 3.097 117.843 114.554 0.320 0.000 2.767 11 T HA 0.454 4.801 4.350 -0.005 0.000 0.288 11 T C 0.391 175.161 174.700 0.116 0.000 0.963 11 T CA -0.702 61.552 62.100 0.257 0.000 1.019 11 T CB 0.339 69.378 68.868 0.284 0.000 0.923 11 T HN 0.519 nan 8.240 nan 0.000 0.468 12 L N 3.583 124.839 121.223 0.055 0.000 2.499 12 L HA 0.099 4.436 4.340 -0.005 0.000 0.273 12 L C 1.717 178.597 176.870 0.016 0.000 1.195 12 L CA -0.024 54.847 54.840 0.052 0.000 0.882 12 L CB 0.346 42.430 42.059 0.042 0.000 1.133 12 L HN 0.799 nan 8.230 nan 0.000 0.483 13 E N 2.262 122.479 120.200 0.029 0.000 2.150 13 E HA -0.112 4.234 4.350 -0.005 0.000 0.193 13 E C -0.010 176.590 176.600 0.001 0.000 0.985 13 E CA 0.990 57.401 56.400 0.017 0.000 0.814 13 E CB 0.163 29.876 29.700 0.023 0.000 0.752 13 E HN 0.466 nan 8.360 nan 0.000 0.466 14 K N 1.318 121.716 120.400 -0.004 0.000 2.572 14 K HA 0.350 4.667 4.320 -0.005 0.000 0.244 14 K C -2.912 173.669 176.600 -0.030 0.000 0.965 14 K CA -2.008 54.269 56.287 -0.017 0.000 0.943 14 K CB 1.592 34.084 32.500 -0.013 0.000 1.154 14 K HN -0.232 nan 8.250 nan 0.000 0.447 15 P HA 0.019 nan 4.420 nan 0.000 0.271 15 P C -0.153 177.117 177.300 -0.051 0.000 1.216 15 P CA -0.453 62.606 63.100 -0.067 0.000 0.776 15 P CB 0.817 32.462 31.700 -0.092 0.000 0.881 16 V N 2.378 122.261 119.914 -0.053 0.000 2.389 16 V HA 0.353 4.469 4.120 -0.005 0.000 0.264 16 V C 0.944 177.019 176.094 -0.032 0.000 1.049 16 V CA -0.715 61.561 62.300 -0.041 0.000 0.932 16 V CB -0.019 31.776 31.823 -0.047 0.000 1.011 16 V HN 0.714 nan 8.190 nan 0.000 0.475 17 A N 4.054 126.860 122.820 -0.024 0.000 2.401 17 A HA 0.602 4.918 4.320 -0.005 0.000 0.259 17 A C 1.406 178.985 177.584 -0.009 0.000 1.103 17 A CA 0.416 52.442 52.037 -0.018 0.000 0.789 17 A CB 0.051 19.042 19.000 -0.016 0.000 1.035 17 A HN 2.087 nan 8.150 nan 0.000 0.491 18 G N 0.582 109.378 108.800 -0.007 0.000 2.143 18 G HA2 0.152 4.109 3.960 -0.005 0.000 0.248 18 G HA3 0.152 4.109 3.960 -0.005 0.000 0.248 18 G C 0.544 175.448 174.900 0.007 0.000 0.991 18 G CA 0.478 45.579 45.100 0.001 0.000 0.689 18 G HN 2.070 nan 8.290 nan 0.000 0.522 19 A N 0.099 122.917 122.820 -0.002 0.000 2.332 19 A HA 0.734 5.051 4.320 -0.005 0.000 0.258 19 A C -0.909 176.660 177.584 -0.025 0.000 1.087 19 A CA -0.655 51.378 52.037 -0.006 0.000 0.802 19 A CB 0.148 19.137 19.000 -0.017 0.000 1.042 19 A HN 0.243 nan 8.150 nan 0.000 0.489 20 P HA 0.042 nan 4.420 nan 0.000 0.269 20 P C 0.620 177.883 177.300 -0.060 0.000 1.217 20 P CA -0.059 62.991 63.100 -0.083 0.000 0.783 20 P CB 0.424 32.011 31.700 -0.189 0.000 0.898 21 Q N 0.850 120.623 119.800 -0.046 0.000 2.084 21 Q HA -0.048 4.289 4.340 -0.005 0.000 0.202 21 Q C -0.257 175.728 176.000 -0.024 0.000 0.978 21 Q CA 1.225 57.011 55.803 -0.029 0.000 0.844 21 Q CB 0.145 28.865 28.738 -0.030 0.000 0.898 21 Q HN 0.246 nan 8.270 nan 0.000 0.426 22 V N 1.651 121.540 119.914 -0.042 0.000 2.483 22 V HA 0.370 4.487 4.120 -0.005 0.000 0.297 22 V C -0.899 175.147 176.094 -0.080 0.000 1.027 22 V CA -0.645 61.637 62.300 -0.030 0.000 0.855 22 V CB 1.769 33.578 31.823 -0.023 0.000 0.995 22 V HN 0.250 nan 8.190 nan 0.000 0.424 23 L N 4.699 125.886 121.223 -0.060 0.000 2.372 23 L HA 0.643 4.980 4.340 -0.005 0.000 0.274 23 L C -0.425 176.364 176.870 -0.135 0.000 0.988 23 L CA -0.216 54.484 54.840 -0.233 0.000 0.833 23 L CB 1.847 43.709 42.059 -0.328 0.000 1.236 23 L HN 0.882 nan 8.230 nan 0.000 0.410 24 E N 4.263 124.346 120.200 -0.196 0.000 2.179 24 E HA 0.468 4.814 4.350 -0.005 0.000 0.275 24 E C -1.758 174.778 176.600 -0.106 0.000 0.945 24 E CA -0.552 55.822 56.400 -0.042 0.000 0.792 24 E CB 1.513 31.207 29.700 -0.009 0.000 1.125 24 E HN 0.425 nan 8.360 nan 0.000 0.397 25 F N 4.271 124.353 119.950 0.220 0.000 2.480 25 F HA 0.530 5.054 4.527 -0.006 0.000 0.329 25 F C -0.271 175.649 175.800 0.201 0.000 1.091 25 F CA -0.614 57.513 58.000 0.211 0.000 0.972 25 F CB 1.174 40.297 39.000 0.205 0.000 1.150 25 F HN 0.450 nan 8.300 nan 0.000 0.467 26 F N -0.208 119.786 119.950 0.075 0.000 2.715 26 F HA 0.804 5.327 4.527 -0.006 0.000 0.318 26 F C -1.131 174.562 175.800 -0.178 0.000 1.141 26 F CA -1.364 56.581 58.000 -0.092 0.000 0.950 26 F CB 1.555 40.375 39.000 -0.299 0.000 1.374 26 F HN 0.316 nan 8.300 nan 0.000 0.477 27 S N 0.546 116.129 115.700 -0.196 0.000 2.547 27 S HA 0.514 4.981 4.470 -0.005 0.000 0.281 27 S C -0.207 174.488 174.600 0.157 0.000 1.118 27 S CA -0.555 57.449 58.200 -0.326 0.000 0.947 27 S CB 0.672 63.899 63.200 0.044 0.000 1.053 27 S HN 0.592 nan 8.310 nan 0.000 0.482 28 F N 2.670 122.804 119.950 0.308 0.000 2.408 28 F HA 0.116 4.639 4.527 -0.006 0.000 0.300 28 F C 1.171 176.922 175.800 -0.081 0.000 1.090 28 F CA 0.828 58.874 58.000 0.077 0.000 1.427 28 F CB -0.333 38.582 39.000 -0.142 0.000 1.070 28 F HN 0.589 nan 8.300 nan 0.000 0.549 29 F N -1.874 118.328 119.950 0.420 0.000 2.619 29 F HA 0.196 4.719 4.527 -0.006 0.000 0.293 29 F C 0.917 176.898 175.800 0.302 0.000 1.119 29 F CA -0.297 57.902 58.000 0.332 0.000 1.445 29 F CB -0.164 39.002 39.000 0.277 0.000 1.119 29 F HN -0.140 nan 8.300 nan 0.000 0.573 30 C N 1.297 120.839 119.300 0.405 0.000 3.113 30 C HA 0.474 4.931 4.460 -0.005 0.000 0.376 30 C C -2.426 172.704 174.990 0.233 0.000 1.077 30 C CA -1.539 57.588 59.018 0.182 0.000 1.253 30 C CB 1.230 29.016 27.740 0.076 0.000 1.637 30 C HN -0.006 nan 8.230 nan 0.000 0.535 31 P HA 0.303 nan 4.420 nan 0.000 0.297 31 P C -0.744 176.662 177.300 0.176 0.000 1.303 31 P CA 0.189 63.303 63.100 0.024 0.000 0.753 31 P CB 0.618 32.321 31.700 0.004 0.000 1.281 32 H N -2.106 117.101 119.070 0.229 0.000 2.517 32 H HA 0.383 4.936 4.556 -0.006 0.000 0.346 32 H C 1.569 177.089 175.328 0.321 0.000 1.222 32 H CA -0.379 55.829 56.048 0.266 0.000 1.314 32 H CB 0.836 30.712 29.762 0.191 0.000 1.609 32 H HN 0.461 nan 8.280 nan 0.000 0.571 33 A N 1.120 124.268 122.820 0.547 0.000 2.018 33 A HA -0.393 3.924 4.320 -0.005 0.000 0.250 33 A C 2.007 179.867 177.584 0.459 0.000 2.130 33 A CA 2.793 55.181 52.037 0.584 0.000 0.912 33 A CB -1.508 17.715 19.000 0.371 0.000 0.799 33 A HN 0.842 nan 8.150 nan 0.000 0.504 34 Y N 1.123 121.545 120.300 0.203 0.000 2.081 34 Y HA -0.268 4.279 4.550 -0.005 0.000 0.280 34 Y C 2.765 178.698 175.900 0.055 0.000 1.163 34 Y CA 2.432 60.597 58.100 0.108 0.000 1.135 34 Y CB -0.840 37.663 38.460 0.072 0.000 0.970 34 Y HN 0.597 nan 8.280 nan 0.000 0.498 35 Q N -1.792 117.994 119.800 -0.023 0.000 2.167 35 Q HA -0.181 4.156 4.340 -0.005 0.000 0.202 35 Q C 2.234 178.145 176.000 -0.148 0.000 0.970 35 Q CA 1.508 57.202 55.803 -0.182 0.000 0.855 35 Q CB -0.506 28.183 28.738 -0.082 0.000 0.911 35 Q HN 0.549 nan 8.270 nan 0.000 0.438 36 F N 2.056 121.893 119.950 -0.189 0.000 2.113 36 F HA -0.149 4.374 4.527 -0.006 0.000 0.297 36 F C 1.903 177.430 175.800 -0.455 0.000 1.103 36 F CA 1.406 59.203 58.000 -0.339 0.000 1.248 36 F CB 0.194 38.906 39.000 -0.480 0.000 0.999 36 F HN -0.005 nan 8.300 nan 0.000 0.475 37 E N -0.086 120.024 120.200 -0.150 0.000 2.118 37 E HA -0.292 4.055 4.350 -0.005 0.000 0.195 37 E C 2.058 178.237 176.600 -0.701 0.000 0.992 37 E CA 1.535 57.747 56.400 -0.312 0.000 0.804 37 E CB -0.291 29.383 29.700 -0.043 0.000 0.741 37 E HN 0.558 nan 8.360 nan 0.000 0.458 38 E N 0.454 120.312 120.200 -0.570 0.000 2.077 38 E HA -0.172 4.175 4.350 -0.005 0.000 0.193 38 E C 2.052 178.407 176.600 -0.409 0.000 0.989 38 E CA 1.025 57.106 56.400 -0.532 0.000 0.800 38 E CB 0.179 29.538 29.700 -0.569 0.000 0.746 38 E HN 0.033 nan 8.360 nan 0.000 0.452 39 V N 0.840 120.494 119.914 -0.432 0.000 2.490 39 V HA -0.226 3.891 4.120 -0.005 0.000 0.250 39 V C 2.245 178.103 176.094 -0.394 0.000 1.061 39 V CA 1.046 63.105 62.300 -0.402 0.000 1.064 39 V CB -0.346 31.213 31.823 -0.439 0.000 0.670 39 V HN 0.307 nan 8.190 nan 0.000 0.461 40 L N -0.463 120.484 121.223 -0.459 0.000 2.046 40 L HA -0.143 4.194 4.340 -0.005 0.000 0.208 40 L C 2.480 179.321 176.870 -0.047 0.000 1.077 40 L CA 1.956 56.608 54.840 -0.313 0.000 0.747 40 L CB -0.969 40.914 42.059 -0.293 0.000 0.896 40 L HN 0.383 nan 8.230 nan 0.000 0.432 41 H N -1.473 117.505 119.070 -0.153 0.000 2.357 41 H HA -0.034 4.518 4.556 -0.006 0.000 0.301 41 H C 2.176 177.441 175.328 -0.104 0.000 1.082 41 H CA 1.350 57.342 56.048 -0.092 0.000 1.342 41 H CB -0.328 29.401 29.762 -0.055 0.000 1.389 41 H HN 0.184 nan 8.280 nan 0.000 0.511 42 I N -0.057 120.498 120.570 -0.026 0.000 2.252 42 I HA -0.210 3.956 4.170 -0.005 0.000 0.245 42 I C 2.651 178.681 176.117 -0.146 0.000 1.102 42 I CA 1.222 62.450 61.300 -0.119 0.000 1.385 42 I CB -0.678 37.171 38.000 -0.252 0.000 1.064 42 I HN 0.142 nan 8.210 nan 0.000 0.414 43 S N 0.171 115.777 115.700 -0.158 0.000 2.368 43 S HA -0.216 4.251 4.470 -0.005 0.000 0.225 43 S C 1.852 176.415 174.600 -0.062 0.000 1.030 43 S CA 1.713 59.837 58.200 -0.126 0.000 0.999 43 S CB -0.344 62.756 63.200 -0.166 0.000 0.844 43 S HN 0.400 nan 8.310 nan 0.000 0.459 44 D N 1.490 121.863 120.400 -0.045 0.000 2.117 44 D HA -0.049 4.588 4.640 -0.005 0.000 0.197 44 D C 1.931 178.221 176.300 -0.017 0.000 0.987 44 D CA 0.932 54.919 54.000 -0.022 0.000 0.829 44 D CB -0.527 40.267 40.800 -0.010 0.000 0.961 44 D HN 0.451 nan 8.370 nan 0.000 0.460 45 N N 0.153 118.842 118.700 -0.017 0.000 2.300 45 N HA -0.069 4.668 4.740 -0.005 0.000 0.179 45 N C 2.005 177.516 175.510 0.003 0.000 1.016 45 N CA 0.256 53.301 53.050 -0.008 0.000 0.876 45 N CB 0.078 38.562 38.487 -0.004 0.000 0.979 45 N HN 0.062 nan 8.380 nan 0.000 0.432 46 V N 1.841 121.758 119.914 0.005 0.000 2.287 46 V HA -0.249 3.868 4.120 -0.005 0.000 0.248 46 V C 2.513 178.617 176.094 0.015 0.000 1.053 46 V CA 1.627 63.949 62.300 0.036 0.000 1.027 46 V CB -0.388 31.482 31.823 0.078 0.000 0.646 46 V HN 0.284 nan 8.190 nan 0.000 0.447 47 K N 0.046 120.447 120.400 0.002 0.000 2.002 47 K HA -0.229 4.088 4.320 -0.005 0.000 0.209 47 K C 2.257 178.855 176.600 -0.002 0.000 1.048 47 K CA 1.778 58.063 56.287 -0.002 0.000 0.930 47 K CB -0.188 32.308 32.500 -0.007 0.000 0.714 47 K HN 0.324 nan 8.250 nan 0.000 0.438 48 K N 0.421 120.820 120.400 -0.003 0.000 2.044 48 K HA -0.177 4.140 4.320 -0.005 0.000 0.210 48 K C 1.536 178.135 176.600 -0.001 0.000 1.049 48 K CA 1.634 57.920 56.287 -0.003 0.000 0.927 48 K CB -0.016 32.482 32.500 -0.004 0.000 0.713 48 K HN 0.001 nan 8.250 nan 0.000 0.443 49 K N 0.762 121.163 120.400 0.002 0.000 2.520 49 K HA 0.146 4.463 4.320 -0.005 0.000 0.205 49 K C -0.509 176.091 176.600 0.001 0.000 1.035 49 K CA -0.163 56.126 56.287 0.004 0.000 1.188 49 K CB 0.199 32.704 32.500 0.009 0.000 0.894 49 K HN 0.023 nan 8.250 nan 0.000 0.497 50 L N 1.243 122.465 121.223 -0.003 0.000 2.375 50 L HA 0.366 4.703 4.340 -0.005 0.000 0.268 50 L C -1.644 175.218 176.870 -0.013 0.000 1.058 50 L CA -2.063 52.771 54.840 -0.010 0.000 0.803 50 L CB 0.709 42.761 42.059 -0.012 0.000 1.212 50 L HN 0.047 nan 8.230 nan 0.000 0.451 51 P HA 0.001 nan 4.420 nan 0.000 0.295 51 P C 0.734 178.024 177.300 -0.017 0.000 1.300 51 P CA 0.359 63.446 63.100 -0.021 0.000 0.801 51 P CB 0.233 31.913 31.700 -0.032 0.000 1.420 52 E N -0.408 119.782 120.200 -0.017 0.000 2.223 52 E HA -0.005 4.342 4.350 -0.005 0.000 0.267 52 E C 1.899 178.491 176.600 -0.013 0.000 0.857 52 E CA 1.249 57.641 56.400 -0.014 0.000 1.467 52 E CB -1.761 27.931 29.700 -0.013 0.000 0.965 52 E HN 0.627 nan 8.360 nan 0.000 0.591 53 G N -0.269 108.523 108.800 -0.014 0.000 3.424 53 G HA2 0.385 4.341 3.960 -0.005 0.000 0.263 53 G HA3 0.385 4.341 3.960 -0.005 0.000 0.263 53 G C -0.094 174.798 174.900 -0.015 0.000 1.310 53 G CA 0.145 45.238 45.100 -0.012 0.000 1.089 53 G HN 0.330 nan 8.290 nan 0.000 0.534 54 V N 0.880 120.783 119.914 -0.018 0.000 2.405 54 V HA 0.208 4.324 4.120 -0.005 0.000 0.264 54 V C 0.367 176.450 176.094 -0.020 0.000 1.048 54 V CA -0.484 61.803 62.300 -0.022 0.000 0.966 54 V CB 0.907 32.713 31.823 -0.028 0.000 1.015 54 V HN 0.235 nan 8.190 nan 0.000 0.477 55 K N 5.014 125.402 120.400 -0.021 0.000 2.143 55 K HA 0.538 4.855 4.320 -0.005 0.000 0.272 55 K C -0.503 176.081 176.600 -0.028 0.000 1.001 55 K CA -0.365 55.910 56.287 -0.019 0.000 0.915 55 K CB 1.308 33.798 32.500 -0.018 0.000 1.047 55 K HN 0.655 nan 8.250 nan 0.000 0.458 56 M N 2.784 122.370 119.600 -0.023 0.000 2.180 56 M HA 0.330 4.807 4.480 -0.005 0.000 0.350 56 M C -1.092 175.187 176.300 -0.035 0.000 1.125 56 M CA 0.118 55.400 55.300 -0.030 0.000 1.031 56 M CB 1.356 33.946 32.600 -0.016 0.000 1.623 56 M HN 0.589 nan 8.290 nan 0.000 0.451 57 T N 4.802 119.305 114.554 -0.085 0.000 2.807 57 T HA 0.425 4.771 4.350 -0.005 0.000 0.279 57 T C -1.043 173.575 174.700 -0.136 0.000 0.993 57 T CA -0.736 61.292 62.100 -0.120 0.000 0.970 57 T CB 1.319 70.032 68.868 -0.258 0.000 0.950 57 T HN 0.590 nan 8.240 nan 0.000 0.441 58 K N 2.570 123.025 120.400 0.093 0.000 2.358 58 K HA 0.503 4.820 4.320 -0.005 0.000 0.260 58 K C -1.469 175.513 176.600 0.636 0.000 0.956 58 K CA -0.704 55.733 56.287 0.251 0.000 0.834 58 K CB 0.893 33.597 32.500 0.340 0.000 1.102 58 K HN 0.432 nan 8.250 nan 0.000 0.431 59 Y N 1.605 122.023 120.300 0.196 0.000 2.446 59 Y HA 0.241 4.788 4.550 -0.005 0.000 0.338 59 Y C 0.331 176.224 175.900 -0.012 0.000 1.055 59 Y CA -1.226 56.989 58.100 0.192 0.000 1.101 59 Y CB 1.158 39.594 38.460 -0.039 0.000 1.221 59 Y HN 0.520 nan 8.280 nan 0.000 0.460 60 H N 2.748 121.764 119.070 -0.091 0.000 2.487 60 H HA 0.627 5.180 4.556 -0.005 0.000 0.333 60 H C -1.189 173.995 175.328 -0.241 0.000 1.114 60 H CA -0.480 55.169 56.048 -0.667 0.000 1.310 60 H CB 1.526 30.919 29.762 -0.615 0.000 1.462 60 H HN 0.510 nan 8.280 nan 0.000 0.516 61 V N 2.623 121.975 119.914 -0.936 0.000 2.789 61 V HA 0.293 4.410 4.120 -0.005 0.000 0.311 61 V C -0.223 175.494 176.094 -0.628 0.000 1.073 61 V CA -1.235 60.722 62.300 -0.571 0.000 0.921 61 V CB 1.749 33.265 31.823 -0.512 0.000 1.009 61 V HN 0.715 nan 8.190 nan 0.000 0.426 62 N N 2.969 121.438 118.700 -0.386 0.000 2.645 62 N HA 0.446 5.182 4.740 -0.005 0.000 0.233 62 N C -1.370 173.961 175.510 -0.299 0.000 1.058 62 N CA -0.532 52.444 53.050 -0.123 0.000 0.942 62 N CB -0.130 38.378 38.487 0.035 0.000 1.210 62 N HN 0.656 nan 8.380 nan 0.000 0.512 63 F N 3.919 123.900 119.950 0.052 0.000 2.371 63 F HA 0.300 4.824 4.527 -0.005 0.000 0.363 63 F C 1.349 177.125 175.800 -0.040 0.000 1.122 63 F CA -0.593 57.412 58.000 0.008 0.000 1.129 63 F CB 0.756 39.761 39.000 0.009 0.000 1.173 63 F HN 0.277 nan 8.300 nan 0.000 0.489 64 M N 1.094 120.734 119.600 0.066 0.000 2.856 64 M HA -0.219 4.258 4.480 -0.005 0.000 0.189 64 M C 1.226 177.388 176.300 -0.230 0.000 0.612 64 M CA 1.003 56.273 55.300 -0.050 0.000 0.673 64 M CB -1.775 30.810 32.600 -0.024 0.000 2.440 64 M HN 0.832 nan 8.290 nan 0.000 0.437 65 G N -0.209 108.421 108.800 -0.283 0.000 3.042 65 G HA2 0.443 4.400 3.960 -0.005 0.000 0.212 65 G HA3 0.443 4.400 3.960 -0.005 0.000 0.212 65 G C 1.121 175.933 174.900 -0.146 0.000 1.166 65 G CA 0.798 45.569 45.100 -0.547 0.000 0.767 65 G HN 0.918 nan 8.290 nan 0.000 0.546 66 G N 1.291 110.055 108.800 -0.060 0.000 2.660 66 G HA2 -0.430 3.527 3.960 -0.005 0.000 0.338 66 G HA3 -0.430 3.527 3.960 -0.005 0.000 0.338 66 G C 0.978 175.918 174.900 0.067 0.000 1.336 66 G CA 0.863 45.967 45.100 0.007 0.000 0.990 66 G HN 0.240 nan 8.290 nan 0.000 0.537 67 D N -0.079 120.365 120.400 0.074 0.000 2.117 67 D HA -0.044 4.592 4.640 -0.005 0.000 0.197 67 D C 2.517 178.914 176.300 0.162 0.000 0.987 67 D CA 1.031 55.094 54.000 0.105 0.000 0.829 67 D CB -0.302 40.551 40.800 0.089 0.000 0.961 67 D HN 0.283 nan 8.370 nan 0.000 0.460 68 L N 0.666 121.999 121.223 0.183 0.000 2.042 68 L HA -0.136 4.201 4.340 -0.005 0.000 0.210 68 L C 2.184 179.280 176.870 0.378 0.000 1.076 68 L CA 1.836 56.836 54.840 0.267 0.000 0.749 68 L CB -0.666 41.580 42.059 0.312 0.000 0.893 68 L HN 0.084 nan 8.230 nan 0.000 0.432 69 G N -0.522 108.558 108.800 0.467 0.000 2.408 69 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.217 69 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.217 69 G C 1.675 176.783 174.900 0.346 0.000 1.150 69 G CA 0.761 46.211 45.100 0.584 0.000 0.776 69 G HN 0.339 nan 8.290 nan 0.000 0.542 70 K N 0.324 120.860 120.400 0.228 0.000 2.032 70 K HA -0.136 4.180 4.320 -0.005 0.000 0.209 70 K C 1.916 178.618 176.600 0.169 0.000 1.048 70 K CA 1.635 58.014 56.287 0.154 0.000 0.927 70 K CB -0.149 32.416 32.500 0.107 0.000 0.712 70 K HN 0.104 nan 8.250 nan 0.000 0.441 71 D N 0.773 121.316 120.400 0.239 0.000 2.178 71 D HA -0.125 4.511 4.640 -0.005 0.000 0.202 71 D C 1.962 178.455 176.300 0.320 0.000 0.974 71 D CA 0.848 55.062 54.000 0.356 0.000 0.841 71 D CB -0.005 41.024 40.800 0.383 0.000 0.953 71 D HN 0.253 nan 8.370 nan 0.000 0.478 72 L N 0.410 121.765 121.223 0.221 0.000 2.156 72 L HA -0.104 4.233 4.340 -0.005 0.000 0.208 72 L C 2.432 179.335 176.870 0.056 0.000 1.095 72 L CA 0.928 55.828 54.840 0.100 0.000 0.770 72 L CB -0.370 41.635 42.059 -0.090 0.000 0.914 72 L HN -0.024 nan 8.230 nan 0.000 0.439 73 T N -1.219 113.400 114.554 0.109 0.000 2.821 73 T HA -0.266 4.081 4.350 -0.005 0.000 0.267 73 T C 1.831 176.599 174.700 0.113 0.000 1.046 73 T CA 1.355 63.573 62.100 0.196 0.000 1.139 73 T CB -0.074 68.915 68.868 0.202 0.000 0.871 73 T HN 0.334 nan 8.240 nan 0.000 0.454 74 Q N 0.375 120.160 119.800 -0.025 0.000 2.119 74 Q HA 0.015 4.352 4.340 -0.005 0.000 0.201 74 Q C 2.404 178.283 176.000 -0.202 0.000 0.972 74 Q CA 1.226 56.842 55.803 -0.313 0.000 0.847 74 Q CB -0.224 28.040 28.738 -0.791 0.000 0.903 74 Q HN 0.531 nan 8.270 nan 0.000 0.433 75 A N 0.333 123.247 122.820 0.156 0.000 1.968 75 A HA -0.171 4.146 4.320 -0.005 0.000 0.217 75 A C 1.792 179.657 177.584 0.469 0.000 1.169 75 A CA 0.854 53.108 52.037 0.362 0.000 0.638 75 A CB -1.141 18.190 19.000 0.552 0.000 0.812 75 A HN 0.787 nan 8.150 nan 0.000 0.446 76 W N 0.695 122.157 121.300 0.270 0.000 2.388 76 W HA -0.153 4.505 4.660 -0.003 0.000 0.294 76 W C 2.303 178.944 176.519 0.204 0.000 1.212 76 W CA 1.474 59.017 57.345 0.331 0.000 1.271 76 W CB -0.115 29.547 29.460 0.338 0.000 1.126 76 W HN 0.438 nan 8.180 nan 0.000 0.535 77 A N 0.393 123.266 122.820 0.088 0.000 1.883 77 A HA -0.223 4.094 4.320 -0.005 0.000 0.217 77 A C 2.030 179.534 177.584 -0.134 0.000 1.186 77 A CA 2.328 54.308 52.037 -0.096 0.000 0.624 77 A CB -1.228 17.677 19.000 -0.159 0.000 0.822 77 A HN 0.123 nan 8.150 nan 0.000 0.444 78 V N -0.174 119.672 119.914 -0.113 0.000 2.287 78 V HA -0.304 3.813 4.120 -0.005 0.000 0.248 78 V C 3.063 179.174 176.094 0.028 0.000 1.053 78 V CA 2.160 64.394 62.300 -0.111 0.000 1.027 78 V CB -1.257 30.392 31.823 -0.289 0.000 0.646 78 V HN 0.645 nan 8.190 nan 0.000 0.447 79 A N -0.851 122.049 122.820 0.133 0.000 1.933 79 A HA -0.217 4.100 4.320 -0.005 0.000 0.218 79 A C 2.234 179.699 177.584 -0.198 0.000 1.175 79 A CA 2.148 54.230 52.037 0.075 0.000 0.628 79 A CB -0.440 18.506 19.000 -0.090 0.000 0.814 79 A HN 0.513 nan 8.150 nan 0.000 0.444 80 M N -0.631 118.755 119.600 -0.356 0.000 2.099 80 M HA -0.128 4.349 4.480 -0.005 0.000 0.262 80 M C 2.601 178.829 176.300 -0.119 0.000 1.067 80 M CA 1.452 56.595 55.300 -0.262 0.000 1.124 80 M CB -0.525 31.927 32.600 -0.246 0.000 1.353 80 M HN 0.464 nan 8.290 nan 0.000 0.410 81 A N 0.566 123.327 122.820 -0.098 0.000 1.908 81 A HA -0.135 4.181 4.320 -0.005 0.000 0.218 81 A C 2.044 179.613 177.584 -0.025 0.000 1.181 81 A CA 1.512 53.514 52.037 -0.058 0.000 0.627 81 A CB -0.916 18.041 19.000 -0.071 0.000 0.818 81 A HN 0.497 nan 8.150 nan 0.000 0.445 82 L N -1.579 119.642 121.223 -0.004 0.000 2.418 82 L HA 0.180 4.517 4.340 -0.005 0.000 0.218 82 L C 1.607 178.490 176.870 0.022 0.000 1.125 82 L CA 0.493 55.353 54.840 0.034 0.000 0.835 82 L CB -0.351 41.770 42.059 0.103 0.000 0.953 82 L HN 0.596 nan 8.230 nan 0.000 0.454 83 G N 0.900 109.693 108.800 -0.012 0.000 2.182 83 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.248 83 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.248 83 G C 0.499 175.393 174.900 -0.011 0.000 1.042 83 G CA 0.331 45.419 45.100 -0.019 0.000 0.775 83 G HN 0.344 nan 8.290 nan 0.000 0.501 84 V N -3.510 116.393 119.914 -0.017 0.000 3.070 84 V HA 0.507 4.624 4.120 -0.005 0.000 0.345 84 V C 1.591 177.659 176.094 -0.042 0.000 1.403 84 V CA 0.865 63.161 62.300 -0.007 0.000 1.155 84 V CB 0.363 32.206 31.823 0.033 0.000 1.140 84 V HN 0.213 nan 8.190 nan 0.000 0.505 85 E N 1.411 121.559 120.200 -0.086 0.000 2.086 85 E HA -0.223 4.124 4.350 -0.005 0.000 0.200 85 E C 1.548 178.220 176.600 0.121 0.000 1.012 85 E CA 2.259 58.617 56.400 -0.070 0.000 0.812 85 E CB -0.241 29.406 29.700 -0.089 0.000 0.743 85 E HN 0.644 nan 8.360 nan 0.000 0.453 86 D N 0.043 120.490 120.400 0.078 0.000 2.310 86 D HA -0.087 4.549 4.640 -0.005 0.000 0.212 86 D C 1.286 177.629 176.300 0.070 0.000 0.965 86 D CA 0.834 54.887 54.000 0.088 0.000 0.879 86 D CB -0.023 40.811 40.800 0.058 0.000 0.921 86 D HN 0.216 nan 8.370 nan 0.000 0.510 87 K N 0.109 120.529 120.400 0.033 0.000 2.314 87 K HA 0.019 4.335 4.320 -0.005 0.000 0.198 87 K C 1.901 178.486 176.600 -0.025 0.000 1.045 87 K CA 0.374 56.663 56.287 0.003 0.000 0.988 87 K CB 0.671 33.159 32.500 -0.021 0.000 0.783 87 K HN 0.106 nan 8.250 nan 0.000 0.484 88 V N -3.171 116.724 119.914 -0.030 0.000 3.661 88 V HA 0.097 4.214 4.120 -0.005 0.000 0.271 88 V C 1.597 177.773 176.094 0.137 0.000 1.315 88 V CA 0.370 62.610 62.300 -0.100 0.000 1.072 88 V CB 0.269 31.788 31.823 -0.507 0.000 0.830 88 V HN -0.019 nan 8.190 nan 0.000 0.443 89 T N 1.363 116.096 114.554 0.297 0.000 2.737 89 T HA -0.097 4.249 4.350 -0.005 0.000 0.265 89 T C 1.924 176.897 174.700 0.455 0.000 1.038 89 T CA 2.139 64.539 62.100 0.501 0.000 1.144 89 T CB -0.086 69.010 68.868 0.380 0.000 0.866 89 T HN 0.360 nan 8.240 nan 0.000 0.434 90 V N 2.507 122.612 119.914 0.318 0.000 2.283 90 V HA -0.069 4.048 4.120 -0.005 0.000 0.243 90 V C -0.515 175.698 176.094 0.198 0.000 1.039 90 V CA 1.468 63.974 62.300 0.343 0.000 1.016 90 V CB -1.376 30.605 31.823 0.264 0.000 0.650 90 V HN 0.354 nan 8.190 nan 0.000 0.449 91 P HA -0.159 nan 4.420 nan 0.000 0.216 91 P C 1.908 179.155 177.300 -0.088 0.000 1.150 91 P CA 1.565 64.652 63.100 -0.022 0.000 0.837 91 P CB -0.027 31.645 31.700 -0.046 0.000 0.786 92 L N -1.854 119.298 121.223 -0.118 0.000 2.056 92 L HA -0.115 4.221 4.340 -0.005 0.000 0.207 92 L C 2.710 179.371 176.870 -0.348 0.000 1.078 92 L CA 1.341 55.956 54.840 -0.374 0.000 0.749 92 L CB -0.927 40.657 42.059 -0.792 0.000 0.901 92 L HN -0.085 nan 8.230 nan 0.000 0.433 93 F N 1.077 120.913 119.950 -0.190 0.000 2.102 93 F HA -0.225 4.299 4.527 -0.006 0.000 0.298 93 F C 2.396 178.102 175.800 -0.156 0.000 1.105 93 F CA 1.633 59.564 58.000 -0.115 0.000 1.239 93 F CB -0.078 38.841 39.000 -0.134 0.000 0.991 93 F HN 0.031 nan 8.300 nan 0.000 0.474 94 E N 0.333 120.202 120.200 -0.552 0.000 2.110 94 E HA -0.136 4.211 4.350 -0.005 0.000 0.193 94 E C 2.461 178.858 176.600 -0.338 0.000 0.988 94 E CA 0.919 56.977 56.400 -0.570 0.000 0.804 94 E CB -0.614 28.894 29.700 -0.320 0.000 0.745 94 E HN 0.638 nan 8.360 nan 0.000 0.458 95 G N 0.869 109.527 108.800 -0.237 0.000 2.408 95 G HA2 -0.199 3.757 3.960 -0.005 0.000 0.217 95 G HA3 -0.199 3.757 3.960 -0.005 0.000 0.217 95 G C 1.720 176.529 174.900 -0.151 0.000 1.150 95 G CA 0.502 45.502 45.100 -0.167 0.000 0.776 95 G HN 0.106 nan 8.290 nan 0.000 0.542 96 V N -0.105 119.701 119.914 -0.180 0.000 2.346 96 V HA -0.104 4.012 4.120 -0.005 0.000 0.244 96 V C 2.748 178.802 176.094 -0.067 0.000 1.037 96 V CA 1.941 64.181 62.300 -0.100 0.000 1.029 96 V CB -0.147 31.592 31.823 -0.140 0.000 0.663 96 V HN 0.375 nan 8.190 nan 0.000 0.454 97 Q N -1.071 118.629 119.800 -0.166 0.000 2.304 97 Q HA 0.042 4.379 4.340 -0.005 0.000 0.204 97 Q C 2.194 178.080 176.000 -0.191 0.000 0.936 97 Q CA 0.554 56.270 55.803 -0.145 0.000 0.878 97 Q CB 0.263 28.900 28.738 -0.167 0.000 0.983 97 Q HN 0.526 nan 8.270 nan 0.000 0.516 98 K N 0.121 120.356 120.400 -0.275 0.000 2.063 98 K HA 0.001 4.318 4.320 -0.005 0.000 0.204 98 K C 2.059 178.571 176.600 -0.145 0.000 1.039 98 K CA 1.684 57.837 56.287 -0.223 0.000 0.957 98 K CB 0.132 32.461 32.500 -0.285 0.000 0.764 98 K HN 0.172 nan 8.250 nan 0.000 0.447 99 T N -1.458 113.012 114.554 -0.141 0.000 3.044 99 T HA 0.049 4.396 4.350 -0.005 0.000 0.250 99 T C 0.399 175.055 174.700 -0.072 0.000 1.081 99 T CA -0.168 61.876 62.100 -0.093 0.000 1.040 99 T CB 0.130 68.946 68.868 -0.086 0.000 0.962 99 T HN 0.189 nan 8.240 nan 0.000 0.506 100 Q N 1.083 120.836 119.800 -0.077 0.000 2.475 100 Q HA -0.171 4.165 4.340 -0.005 0.000 0.280 100 Q C 0.546 176.526 176.000 -0.034 0.000 1.234 100 Q CA 0.957 56.734 55.803 -0.043 0.000 0.873 100 Q CB -2.495 26.227 28.738 -0.027 0.000 1.256 100 Q HN 0.866 nan 8.270 nan 0.000 0.475 101 T N -3.032 111.493 114.554 -0.050 0.000 3.107 101 T HA 0.369 4.715 4.350 -0.005 0.000 0.249 101 T C 0.618 175.297 174.700 -0.035 0.000 1.096 101 T CA -0.064 62.011 62.100 -0.041 0.000 1.012 101 T CB 0.254 69.092 68.868 -0.050 0.000 0.977 101 T HN 0.297 nan 8.240 nan 0.000 0.527 102 I N 2.103 122.654 120.570 -0.031 0.000 2.354 102 I HA 0.478 4.645 4.170 -0.005 0.000 0.286 102 I C 0.689 176.822 176.117 0.027 0.000 1.007 102 I CA -0.861 60.428 61.300 -0.019 0.000 1.167 102 I CB 1.391 39.361 38.000 -0.050 0.000 1.320 102 I HN -0.040 nan 8.210 nan 0.000 0.458 103 R N 2.869 123.388 120.500 0.032 0.000 2.576 103 R HA 0.228 4.565 4.340 -0.005 0.000 0.237 103 R C 0.327 176.662 176.300 0.058 0.000 0.917 103 R CA 0.142 56.276 56.100 0.057 0.000 1.002 103 R CB 0.819 31.140 30.300 0.034 0.000 1.428 103 R HN 0.636 nan 8.270 nan 0.000 0.603 104 S N -1.164 114.556 115.700 0.034 0.000 2.697 104 S HA 0.636 5.103 4.470 -0.005 0.000 0.289 104 S C 0.849 175.454 174.600 0.008 0.000 1.149 104 S CA -0.104 58.113 58.200 0.027 0.000 0.850 104 S CB 2.039 65.244 63.200 0.008 0.000 1.151 104 S HN 0.025 nan 8.310 nan 0.000 0.491 105 A N 1.559 124.376 122.820 -0.005 0.000 1.940 105 A HA -0.022 4.294 4.320 -0.005 0.000 0.219 105 A C 2.350 179.847 177.584 -0.146 0.000 1.176 105 A CA 2.372 54.371 52.037 -0.063 0.000 0.631 105 A CB -1.612 17.327 19.000 -0.101 0.000 0.814 105 A HN 1.590 nan 8.150 nan 0.000 0.446 106 S N -0.059 115.565 115.700 -0.128 0.000 2.428 106 S HA -0.144 4.323 4.470 -0.005 0.000 0.230 106 S C 1.284 175.805 174.600 -0.132 0.000 1.014 106 S CA 1.215 59.324 58.200 -0.152 0.000 0.957 106 S CB -0.415 62.715 63.200 -0.117 0.000 0.784 106 S HN 0.530 nan 8.310 nan 0.000 0.499 107 D N 2.048 122.396 120.400 -0.085 0.000 2.144 107 D HA -0.030 4.606 4.640 -0.005 0.000 0.199 107 D C 2.010 178.271 176.300 -0.065 0.000 0.984 107 D CA 0.927 54.888 54.000 -0.066 0.000 0.834 107 D CB -0.232 40.545 40.800 -0.039 0.000 0.955 107 D HN 0.371 nan 8.370 nan 0.000 0.465 108 I N 0.945 121.484 120.570 -0.051 0.000 2.142 108 I HA -0.198 3.968 4.170 -0.005 0.000 0.240 108 I C 2.552 178.625 176.117 -0.073 0.000 1.078 108 I CA 0.857 62.168 61.300 0.020 0.000 1.343 108 I CB -1.102 36.956 38.000 0.095 0.000 1.046 108 I HN 0.015 nan 8.210 nan 0.000 0.405 109 R N 1.035 121.314 120.500 -0.368 0.000 2.113 109 R HA -0.233 4.104 4.340 -0.005 0.000 0.244 109 R C 1.909 177.970 176.300 -0.398 0.000 1.142 109 R CA 2.194 57.815 56.100 -0.798 0.000 0.953 109 R CB -0.177 29.682 30.300 -0.734 0.000 0.860 109 R HN 0.324 nan 8.270 nan 0.000 0.438 110 D N -0.193 120.082 120.400 -0.209 0.000 2.149 110 D HA -0.146 4.491 4.640 -0.005 0.000 0.198 110 D C 1.924 178.189 176.300 -0.059 0.000 0.990 110 D CA 1.245 55.175 54.000 -0.116 0.000 0.839 110 D CB -0.211 40.537 40.800 -0.086 0.000 0.948 110 D HN 0.120 nan 8.370 nan 0.000 0.460 111 V N 0.577 120.478 119.914 -0.021 0.000 2.332 111 V HA -0.246 3.870 4.120 -0.005 0.000 0.248 111 V C 2.141 178.243 176.094 0.013 0.000 1.055 111 V CA 1.320 63.616 62.300 -0.006 0.000 1.038 111 V CB -0.530 31.289 31.823 -0.006 0.000 0.651 111 V HN 0.071 nan 8.190 nan 0.000 0.450 112 F N -0.369 119.498 119.950 -0.139 0.000 2.134 112 F HA -0.094 4.430 4.527 -0.005 0.000 0.299 112 F C 2.135 177.895 175.800 -0.067 0.000 1.097 112 F CA 1.442 59.399 58.000 -0.073 0.000 1.264 112 F CB -0.584 38.379 39.000 -0.062 0.000 1.001 112 F HN 0.078 nan 8.300 nan 0.000 0.479 113 I N -0.143 120.462 120.570 0.058 0.000 2.315 113 I HA -0.270 3.897 4.170 -0.005 0.000 0.248 113 I C 1.745 177.869 176.117 0.011 0.000 1.117 113 I CA 0.962 62.275 61.300 0.021 0.000 1.404 113 I CB -0.450 37.531 38.000 -0.032 0.000 1.071 113 I HN 0.085 nan 8.210 nan 0.000 0.419 114 N N 1.111 119.807 118.700 -0.006 0.000 2.459 114 N HA -0.039 4.698 4.740 -0.005 0.000 0.181 114 N C 1.451 176.954 175.510 -0.012 0.000 1.046 114 N CA 1.049 54.092 53.050 -0.013 0.000 0.904 114 N CB -0.077 38.395 38.487 -0.025 0.000 0.964 114 N HN 0.305 nan 8.380 nan 0.000 0.444 115 A N -0.411 122.400 122.820 -0.015 0.000 2.307 115 A HA 0.483 4.799 4.320 -0.005 0.000 0.218 115 A C 1.445 179.034 177.584 0.008 0.000 1.228 115 A CA 0.524 52.548 52.037 -0.022 0.000 0.857 115 A CB -0.208 18.744 19.000 -0.079 0.000 0.897 115 A HN 0.254 nan 8.150 nan 0.000 0.495 116 G N -1.020 107.796 108.800 0.026 0.000 2.175 116 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.244 116 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.244 116 G C -0.025 174.914 174.900 0.066 0.000 0.982 116 G CA 0.138 45.261 45.100 0.038 0.000 0.641 116 G HN 0.365 nan 8.290 nan 0.000 0.527 117 I N 1.593 122.226 120.570 0.105 0.000 2.496 117 I HA 0.303 4.469 4.170 -0.005 0.000 0.285 117 I C 0.951 177.146 176.117 0.132 0.000 1.080 117 I CA -0.152 61.244 61.300 0.160 0.000 1.404 117 I CB 0.959 39.145 38.000 0.309 0.000 1.403 117 I HN 0.037 nan 8.210 nan 0.000 0.539 118 K N 4.288 124.756 120.400 0.113 0.000 2.401 118 K HA 0.134 4.451 4.320 -0.005 0.000 0.278 118 K C 1.366 178.030 176.600 0.107 0.000 1.018 118 K CA 0.340 56.679 56.287 0.087 0.000 0.981 118 K CB 0.537 33.077 32.500 0.067 0.000 0.933 118 K HN 0.855 nan 8.250 nan 0.000 0.477 119 G N 3.052 111.892 108.800 0.067 0.000 2.529 119 G HA2 -0.346 3.610 3.960 -0.005 0.000 0.219 119 G HA3 -0.346 3.610 3.960 -0.005 0.000 0.219 119 G C 1.241 176.200 174.900 0.098 0.000 1.177 119 G CA 1.117 46.252 45.100 0.058 0.000 0.773 119 G HN 0.839 nan 8.290 nan 0.000 0.573 120 E N 0.936 121.179 120.200 0.072 0.000 2.106 120 E HA -0.103 4.243 4.350 -0.005 0.000 0.192 120 E C 2.116 178.763 176.600 0.078 0.000 0.984 120 E CA 1.532 57.971 56.400 0.066 0.000 0.806 120 E CB -0.447 29.279 29.700 0.043 0.000 0.750 120 E HN 0.446 nan 8.360 nan 0.000 0.458 121 E N 0.752 121.006 120.200 0.090 0.000 2.051 121 E HA -0.223 4.124 4.350 -0.005 0.000 0.192 121 E C 2.050 178.710 176.600 0.099 0.000 0.991 121 E CA 1.285 57.738 56.400 0.089 0.000 0.799 121 E CB -0.746 29.011 29.700 0.095 0.000 0.748 121 E HN 0.419 nan 8.360 nan 0.000 0.449 122 Y N 1.336 121.649 120.300 0.022 0.000 2.081 122 Y HA -0.291 4.256 4.550 -0.004 0.000 0.280 122 Y C 1.787 177.693 175.900 0.010 0.000 1.163 122 Y CA 2.463 60.551 58.100 -0.020 0.000 1.135 122 Y CB -0.290 38.122 38.460 -0.080 0.000 0.970 122 Y HN 0.122 nan 8.280 nan 0.000 0.498 123 D N -0.034 120.454 120.400 0.148 0.000 2.117 123 D HA -0.181 4.455 4.640 -0.005 0.000 0.197 123 D C 2.288 178.621 176.300 0.056 0.000 0.987 123 D CA 1.493 55.543 54.000 0.084 0.000 0.829 123 D CB -0.719 40.125 40.800 0.074 0.000 0.961 123 D HN 0.497 nan 8.370 nan 0.000 0.460 124 A N 1.162 124.007 122.820 0.041 0.000 1.877 124 A HA -0.027 4.289 4.320 -0.005 0.000 0.216 124 A C 2.335 179.923 177.584 0.007 0.000 1.186 124 A CA 2.267 54.323 52.037 0.032 0.000 0.620 124 A CB -0.789 18.230 19.000 0.031 0.000 0.822 124 A HN 0.233 nan 8.150 nan 0.000 0.443 125 A N -1.123 121.676 122.820 -0.034 0.000 1.865 125 A HA -0.224 4.093 4.320 -0.005 0.000 0.217 125 A C 2.123 179.639 177.584 -0.114 0.000 1.191 125 A CA 1.491 53.476 52.037 -0.086 0.000 0.623 125 A CB -1.110 17.817 19.000 -0.121 0.000 0.826 125 A HN 0.850 nan 8.150 nan 0.000 0.444 126 W N 1.128 122.204 121.300 -0.374 0.000 2.308 126 W HA -0.189 4.466 4.660 -0.008 0.000 0.301 126 W C 0.890 177.301 176.519 -0.180 0.000 1.220 126 W CA 2.064 59.198 57.345 -0.352 0.000 1.240 126 W CB -0.280 28.952 29.460 -0.381 0.000 1.142 126 W HN 0.381 nan 8.180 nan 0.000 0.521 127 N N 0.737 119.494 118.700 0.095 0.000 2.336 127 N HA -0.057 4.680 4.740 -0.005 0.000 0.189 127 N C 0.411 175.920 175.510 -0.002 0.000 1.113 127 N CA 0.758 53.844 53.050 0.061 0.000 0.858 127 N CB 0.129 38.690 38.487 0.122 0.000 0.970 127 N HN -0.015 nan 8.380 nan 0.000 0.471 128 S N -0.451 115.224 115.700 -0.041 0.000 2.617 128 S HA 0.167 4.634 4.470 -0.005 0.000 0.269 128 S C 1.119 175.718 174.600 -0.002 0.000 1.292 128 S CA -0.776 57.424 58.200 0.000 0.000 1.010 128 S CB 0.951 64.145 63.200 -0.010 0.000 0.944 128 S HN 0.154 nan 8.310 nan 0.000 0.536 129 F N 2.296 122.209 119.950 -0.061 0.000 2.126 129 F HA -0.087 4.440 4.527 0.000 0.000 0.299 129 F C 1.988 177.745 175.800 -0.070 0.000 1.096 129 F CA 1.632 59.595 58.000 -0.061 0.000 1.255 129 F CB -0.626 38.349 39.000 -0.042 0.000 0.997 129 F HN 0.439 nan 8.300 nan 0.000 0.479 130 V N -0.246 119.617 119.914 -0.086 0.000 2.282 130 V HA -0.341 3.775 4.120 -0.005 0.000 0.249 130 V C 2.408 178.341 176.094 -0.268 0.000 1.057 130 V CA 1.922 64.119 62.300 -0.172 0.000 1.032 130 V CB -0.800 31.003 31.823 -0.034 0.000 0.645 130 V HN 0.300 nan 8.190 nan 0.000 0.447 131 V N -0.378 119.397 119.914 -0.231 0.000 2.427 131 V HA -0.272 3.845 4.120 -0.005 0.000 0.248 131 V C 2.394 178.291 176.094 -0.327 0.000 1.051 131 V CA 2.302 64.440 62.300 -0.271 0.000 1.048 131 V CB -0.623 31.026 31.823 -0.290 0.000 0.666 131 V HN 0.574 nan 8.190 nan 0.000 0.456 132 K N -0.051 120.140 120.400 -0.349 0.000 2.063 132 K HA -0.213 4.104 4.320 -0.005 0.000 0.208 132 K C 2.466 178.840 176.600 -0.377 0.000 1.048 132 K CA 1.856 57.937 56.287 -0.344 0.000 0.928 132 K CB -0.333 31.990 32.500 -0.295 0.000 0.713 132 K HN 0.395 nan 8.250 nan 0.000 0.442 133 S N -0.007 115.376 115.700 -0.528 0.000 2.383 133 S HA -0.070 4.397 4.470 -0.005 0.000 0.227 133 S C 1.812 176.236 174.600 -0.293 0.000 1.026 133 S CA 0.682 58.605 58.200 -0.462 0.000 0.981 133 S CB -0.165 62.654 63.200 -0.635 0.000 0.818 133 S HN 0.254 nan 8.310 nan 0.000 0.472 134 L N 1.609 122.667 121.223 -0.273 0.000 2.093 134 L HA 0.044 4.381 4.340 -0.005 0.000 0.208 134 L C 2.510 179.228 176.870 -0.255 0.000 1.085 134 L CA 1.187 55.889 54.840 -0.229 0.000 0.755 134 L CB -1.418 40.528 42.059 -0.188 0.000 0.904 134 L HN 0.202 nan 8.230 nan 0.000 0.435 135 V N -0.086 119.685 119.914 -0.238 0.000 2.255 135 V HA -0.316 3.801 4.120 -0.005 0.000 0.247 135 V C 2.759 178.739 176.094 -0.190 0.000 1.051 135 V CA 1.721 63.898 62.300 -0.205 0.000 1.018 135 V CB -1.118 30.576 31.823 -0.214 0.000 0.641 135 V HN 0.495 nan 8.190 nan 0.000 0.445 136 A N -1.025 121.684 122.820 -0.184 0.000 1.908 136 A HA -0.316 4.001 4.320 -0.005 0.000 0.218 136 A C 2.163 179.664 177.584 -0.139 0.000 1.181 136 A CA 2.142 54.093 52.037 -0.143 0.000 0.627 136 A CB -0.552 18.369 19.000 -0.132 0.000 0.818 136 A HN 0.652 nan 8.150 nan 0.000 0.445 137 Q N -0.756 118.939 119.800 -0.175 0.000 2.061 137 Q HA -0.262 4.075 4.340 -0.005 0.000 0.204 137 Q C 2.366 178.209 176.000 -0.263 0.000 0.984 137 Q CA 1.892 57.597 55.803 -0.163 0.000 0.846 137 Q CB -0.237 28.414 28.738 -0.145 0.000 0.902 137 Q HN 0.785 nan 8.270 nan 0.000 0.421 138 Q N 0.431 119.927 119.800 -0.506 0.000 2.096 138 Q HA -0.210 4.127 4.340 -0.005 0.000 0.204 138 Q C 1.904 177.862 176.000 -0.070 0.000 0.982 138 Q CA 1.444 56.927 55.803 -0.534 0.000 0.850 138 Q CB -0.008 28.488 28.738 -0.403 0.000 0.901 138 Q HN 0.427 nan 8.270 nan 0.000 0.422 139 E N 0.564 120.710 120.200 -0.091 0.000 2.072 139 E HA -0.196 4.150 4.350 -0.005 0.000 0.191 139 E C 1.913 178.494 176.600 -0.033 0.000 0.985 139 E CA 1.081 57.445 56.400 -0.059 0.000 0.801 139 E CB 0.025 29.679 29.700 -0.076 0.000 0.750 139 E HN 0.086 nan 8.360 nan 0.000 0.452 140 K N 1.183 121.567 120.400 -0.025 0.000 2.097 140 K HA -0.083 4.233 4.320 -0.005 0.000 0.205 140 K C 1.919 178.541 176.600 0.037 0.000 1.050 140 K CA 1.282 57.565 56.287 -0.007 0.000 0.938 140 K CB -0.155 32.338 32.500 -0.012 0.000 0.718 140 K HN 0.089 nan 8.250 nan 0.000 0.442 141 A N 0.814 123.715 122.820 0.135 0.000 1.902 141 A HA -0.034 4.282 4.320 -0.005 0.000 0.217 141 A C 2.412 180.110 177.584 0.189 0.000 1.181 141 A CA 1.836 54.026 52.037 0.255 0.000 0.623 141 A CB -1.097 18.226 19.000 0.539 0.000 0.818 141 A HN 0.465 nan 8.150 nan 0.000 0.443 142 A N -0.363 122.523 122.820 0.111 0.000 1.972 142 A HA 0.199 4.516 4.320 -0.005 0.000 0.219 142 A C 2.407 179.841 177.584 -0.251 0.000 1.169 142 A CA 1.953 53.781 52.037 -0.348 0.000 0.635 142 A CB -0.771 17.988 19.000 -0.402 0.000 0.810 142 A HN 1.008 nan 8.150 nan 0.000 0.446 143 A N -0.273 122.470 122.820 -0.128 0.000 1.970 143 A HA -0.040 4.277 4.320 -0.005 0.000 0.216 143 A C 1.657 179.188 177.584 -0.088 0.000 1.170 143 A CA 1.527 53.503 52.037 -0.100 0.000 0.645 143 A CB -0.365 18.594 19.000 -0.068 0.000 0.816 143 A HN 0.403 nan 8.150 nan 0.000 0.447 144 D N -0.169 120.184 120.400 -0.077 0.000 2.178 144 D HA -0.103 4.533 4.640 -0.005 0.000 0.202 144 D C 1.917 178.147 176.300 -0.116 0.000 0.974 144 D CA 1.768 55.725 54.000 -0.073 0.000 0.841 144 D CB -0.209 40.564 40.800 -0.045 0.000 0.953 144 D HN 0.464 nan 8.370 nan 0.000 0.478 145 V N -2.138 117.651 119.914 -0.208 0.000 3.649 145 V HA 0.119 4.235 4.120 -0.005 0.000 0.275 145 V C 0.205 176.207 176.094 -0.154 0.000 1.281 145 V CA -0.091 62.026 62.300 -0.304 0.000 1.143 145 V CB -0.853 30.431 31.823 -0.899 0.000 0.892 145 V HN 0.071 nan 8.190 nan 0.000 0.441 146 Q N -0.098 119.629 119.800 -0.121 0.000 2.439 146 Q HA -0.211 4.126 4.340 -0.005 0.000 0.325 146 Q C -0.108 175.867 176.000 -0.043 0.000 1.372 146 Q CA 0.742 56.508 55.803 -0.062 0.000 0.909 146 Q CB -1.523 27.206 28.738 -0.015 0.000 1.167 146 Q HN 0.724 nan 8.270 nan 0.000 0.418 147 L N 0.586 121.733 121.223 -0.127 0.000 2.513 147 L HA -0.044 4.292 4.340 -0.005 0.000 0.272 147 L C 1.173 178.076 176.870 0.055 0.000 1.187 147 L CA 0.914 55.700 54.840 -0.089 0.000 0.895 147 L CB 0.470 42.311 42.059 -0.364 0.000 1.147 147 L HN 0.199 nan 8.230 nan 0.000 0.483 148 R N 3.829 124.382 120.500 0.088 0.000 2.282 148 R HA 0.436 4.773 4.340 -0.005 0.000 0.195 148 R C 0.418 176.695 176.300 -0.039 0.000 0.909 148 R CA 0.473 56.608 56.100 0.059 0.000 1.039 148 R CB 0.570 30.888 30.300 0.031 0.000 1.015 148 R HN 0.799 nan 8.270 nan 0.000 0.513 149 G N 0.297 109.067 108.800 -0.051 0.000 2.368 149 G HA2 0.354 4.310 3.960 -0.005 0.000 0.293 149 G HA3 0.354 4.310 3.960 -0.005 0.000 0.293 149 G C -1.474 173.383 174.900 -0.072 0.000 1.467 149 G CA -0.448 44.470 45.100 -0.304 0.000 0.804 149 G HN 0.003 nan 8.290 nan 0.000 0.535 150 V N -1.324 118.524 119.914 -0.111 0.000 2.769 150 V HA 0.949 5.066 4.120 -0.005 0.000 0.312 150 V C -2.132 173.957 176.094 -0.009 0.000 1.061 150 V CA -1.922 60.412 62.300 0.057 0.000 0.931 150 V CB 1.654 33.587 31.823 0.185 0.000 1.010 150 V HN 0.825 nan 8.190 nan 0.000 0.433 151 P HA 0.754 nan 4.420 nan 0.000 0.276 151 P C -0.609 176.754 177.300 0.106 0.000 1.252 151 P CA -0.202 62.932 63.100 0.057 0.000 0.802 151 P CB 1.568 33.248 31.700 -0.033 0.000 1.035 152 A N 0.947 123.882 122.820 0.191 0.000 2.604 152 A HA 0.710 5.027 4.320 -0.005 0.000 0.295 152 A C -1.323 176.395 177.584 0.223 0.000 1.067 152 A CA -0.626 51.523 52.037 0.188 0.000 0.683 152 A CB 1.670 20.862 19.000 0.319 0.000 1.281 152 A HN 0.596 nan 8.150 nan 0.000 0.407 153 M N 1.276 120.859 119.600 -0.029 0.000 2.433 153 M HA 0.753 5.230 4.480 -0.005 0.000 0.290 153 M C -2.238 173.874 176.300 -0.313 0.000 1.173 153 M CA -0.365 54.949 55.300 0.024 0.000 0.905 153 M CB 1.676 34.353 32.600 0.128 0.000 1.692 153 M HN 0.663 nan 8.290 nan 0.000 0.462 154 F N 2.584 122.595 119.950 0.101 0.000 2.565 154 F HA 0.718 5.242 4.527 -0.005 0.000 0.313 154 F C -0.669 175.148 175.800 0.027 0.000 1.091 154 F CA -0.847 57.205 58.000 0.086 0.000 0.915 154 F CB 2.106 41.179 39.000 0.123 0.000 1.208 154 F HN 0.147 nan 8.300 nan 0.000 0.453 155 V N 2.728 122.773 119.914 0.218 0.000 2.487 155 V HA 0.327 4.444 4.120 -0.005 0.000 0.298 155 V C -0.119 176.050 176.094 0.126 0.000 1.028 155 V CA -1.184 61.192 62.300 0.126 0.000 0.860 155 V CB 1.452 33.312 31.823 0.063 0.000 0.991 155 V HN 0.859 nan 8.190 nan 0.000 0.427 156 N N 3.508 122.244 118.700 0.060 0.000 2.693 156 N HA -0.221 4.515 4.740 -0.005 0.000 0.249 156 N C 1.209 176.712 175.510 -0.011 0.000 1.119 156 N CA 1.554 54.616 53.050 0.019 0.000 0.717 156 N CB -0.976 37.529 38.487 0.028 0.000 1.071 156 N HN 1.612 nan 8.380 nan 0.000 0.555 157 G N -0.993 107.817 108.800 0.018 0.000 2.168 157 G HA2 -0.375 3.582 3.960 -0.005 0.000 0.257 157 G HA3 -0.375 3.582 3.960 -0.005 0.000 0.257 157 G C 0.843 175.714 174.900 -0.048 0.000 0.997 157 G CA 1.199 46.294 45.100 -0.008 0.000 0.708 157 G HN 0.572 nan 8.290 nan 0.000 0.520 158 K N -2.026 118.311 120.400 -0.104 0.000 2.567 158 K HA 0.232 4.548 4.320 -0.005 0.000 0.199 158 K C -0.156 176.156 176.600 -0.481 0.000 1.412 158 K CA 0.268 56.310 56.287 -0.409 0.000 1.020 158 K CB 0.917 32.947 32.500 -0.783 0.000 1.487 158 K HN 0.300 nan 8.250 nan 0.000 0.531 159 Y N 1.664 122.024 120.300 0.100 0.000 2.364 159 Y HA 0.354 4.901 4.550 -0.006 0.000 0.340 159 Y C -0.338 175.610 175.900 0.081 0.000 0.975 159 Y CA -0.967 57.172 58.100 0.066 0.000 1.089 159 Y CB 1.699 40.072 38.460 -0.144 0.000 1.192 159 Y HN -0.090 nan 8.280 nan 0.000 0.454 160 Q N 3.498 123.405 119.800 0.178 0.000 2.290 160 Q HA 0.384 4.721 4.340 -0.005 0.000 0.259 160 Q C -1.096 174.842 176.000 -0.104 0.000 0.941 160 Q CA -0.828 54.851 55.803 -0.207 0.000 0.912 160 Q CB 0.909 29.510 28.738 -0.229 0.000 1.244 160 Q HN 0.617 nan 8.270 nan 0.000 0.441 161 L N 3.555 124.643 121.223 -0.226 0.000 2.485 161 L HA 0.041 4.377 4.340 -0.005 0.000 0.275 161 L C 0.068 176.880 176.870 -0.096 0.000 1.207 161 L CA 0.759 55.485 54.840 -0.189 0.000 0.855 161 L CB 0.113 41.941 42.059 -0.384 0.000 1.114 161 L HN 0.752 nan 8.230 nan 0.000 0.485 162 N N 4.498 123.169 118.700 -0.048 0.000 2.804 162 N HA 0.298 5.034 4.740 -0.005 0.000 0.251 162 N C -1.793 173.753 175.510 0.060 0.000 1.250 162 N CA -1.460 51.595 53.050 0.009 0.000 0.820 162 N CB 1.124 39.608 38.487 -0.005 0.000 1.156 162 N HN 0.204 nan 8.380 nan 0.000 0.512 163 P HA -0.176 nan 4.420 nan 0.000 0.222 163 P C 0.959 178.441 177.300 0.303 0.000 1.147 163 P CA 1.032 64.346 63.100 0.357 0.000 0.790 163 P CB 0.273 32.294 31.700 0.535 0.000 0.780 164 Q N -0.131 119.762 119.800 0.155 0.000 2.364 164 Q HA -0.039 4.298 4.340 -0.005 0.000 0.209 164 Q C 1.631 177.674 176.000 0.070 0.000 0.977 164 Q CA 1.835 57.693 55.803 0.091 0.000 0.885 164 Q CB -1.416 27.348 28.738 0.043 0.000 0.941 164 Q HN 0.223 nan 8.270 nan 0.000 0.464 165 G N 0.500 109.337 108.800 0.061 0.000 3.518 165 G HA2 0.424 4.380 3.960 -0.005 0.000 0.273 165 G HA3 0.424 4.380 3.960 -0.005 0.000 0.273 165 G C -0.012 174.909 174.900 0.035 0.000 1.199 165 G CA -0.399 44.715 45.100 0.022 0.000 0.899 165 G HN 0.112 nan 8.290 nan 0.000 0.533 166 M N -0.104 119.560 119.600 0.106 0.000 2.690 166 M HA 0.312 4.788 4.480 -0.005 0.000 0.302 166 M C -1.279 175.135 176.300 0.190 0.000 1.234 166 M CA -1.014 54.366 55.300 0.133 0.000 0.853 166 M CB 2.384 35.080 32.600 0.159 0.000 1.748 166 M HN -0.057 nan 8.290 nan 0.000 0.469 167 D N 0.887 121.388 120.400 0.169 0.000 2.317 167 D HA 0.117 4.753 4.640 -0.005 0.000 0.252 167 D C 0.662 177.096 176.300 0.223 0.000 1.174 167 D CA 0.086 54.170 54.000 0.141 0.000 0.866 167 D CB 1.078 41.926 40.800 0.079 0.000 1.127 167 D HN 0.713 nan 8.370 nan 0.000 0.467 168 T N -0.308 114.309 114.554 0.105 0.000 3.023 168 T HA -0.012 4.335 4.350 -0.005 0.000 0.253 168 T C 1.789 176.477 174.700 -0.020 0.000 1.038 168 T CA 0.513 62.603 62.100 -0.017 0.000 0.962 168 T CB -0.260 68.496 68.868 -0.186 0.000 1.018 168 T HN 0.289 nan 8.240 nan 0.000 0.521 169 S N 1.885 117.594 115.700 0.015 0.000 2.374 169 S HA -0.135 4.331 4.470 -0.005 0.000 0.227 169 S C 0.968 175.579 174.600 0.018 0.000 1.037 169 S CA 0.757 58.963 58.200 0.009 0.000 1.024 169 S CB -0.720 62.488 63.200 0.015 0.000 0.861 169 S HN 0.693 nan 8.310 nan 0.000 0.456 170 N N -0.662 118.065 118.700 0.044 0.000 2.321 170 N HA 0.245 4.981 4.740 -0.005 0.000 0.299 170 N C 0.468 176.034 175.510 0.093 0.000 1.048 170 N CA -0.584 52.498 53.050 0.055 0.000 0.836 170 N CB 1.514 40.031 38.487 0.051 0.000 1.269 170 N HN 0.092 nan 8.380 nan 0.000 0.486 171 M N 1.970 121.620 119.600 0.083 0.000 2.123 171 M HA -0.083 4.394 4.480 -0.005 0.000 0.263 171 M C 1.039 177.434 176.300 0.159 0.000 1.069 171 M CA 1.597 56.965 55.300 0.113 0.000 1.133 171 M CB -0.946 31.701 32.600 0.079 0.000 1.356 171 M HN 0.646 nan 8.290 nan 0.000 0.415 172 D N -0.456 120.007 120.400 0.105 0.000 2.178 172 D HA -0.098 4.538 4.640 -0.005 0.000 0.202 172 D C 1.969 178.321 176.300 0.087 0.000 0.974 172 D CA 0.761 54.813 54.000 0.087 0.000 0.841 172 D CB 0.280 41.114 40.800 0.056 0.000 0.953 172 D HN 0.091 nan 8.370 nan 0.000 0.478 173 V N 0.369 120.339 119.914 0.092 0.000 2.287 173 V HA -0.227 3.890 4.120 -0.005 0.000 0.248 173 V C 2.120 178.280 176.094 0.109 0.000 1.053 173 V CA 1.690 64.038 62.300 0.080 0.000 1.027 173 V CB -0.705 31.162 31.823 0.074 0.000 0.646 173 V HN 0.258 nan 8.190 nan 0.000 0.447 174 F N 0.713 120.679 119.950 0.028 0.000 2.102 174 F HA -0.170 4.354 4.527 -0.006 0.000 0.298 174 F C 2.210 178.056 175.800 0.075 0.000 1.105 174 F CA 1.897 59.924 58.000 0.046 0.000 1.239 174 F CB -0.359 38.658 39.000 0.030 0.000 0.991 174 F HN -0.041 nan 8.300 nan 0.000 0.474 175 V N 0.567 120.535 119.914 0.091 0.000 2.343 175 V HA -0.269 3.848 4.120 -0.005 0.000 0.247 175 V C 2.365 178.433 176.094 -0.043 0.000 1.051 175 V CA 1.920 64.212 62.300 -0.014 0.000 1.036 175 V CB -0.724 31.148 31.823 0.082 0.000 0.654 175 V HN 0.376 nan 8.190 nan 0.000 0.451 176 Q N -0.283 119.511 119.800 -0.009 0.000 2.187 176 Q HA -0.175 4.161 4.340 -0.005 0.000 0.199 176 Q C 2.173 178.161 176.000 -0.020 0.000 0.957 176 Q CA 1.436 57.236 55.803 -0.004 0.000 0.857 176 Q CB -0.401 28.343 28.738 0.009 0.000 0.929 176 Q HN 0.784 nan 8.270 nan 0.000 0.453 177 Q N -0.288 119.482 119.800 -0.050 0.000 2.124 177 Q HA -0.208 4.128 4.340 -0.005 0.000 0.202 177 Q C 1.802 177.747 176.000 -0.091 0.000 0.977 177 Q CA 1.187 56.950 55.803 -0.066 0.000 0.850 177 Q CB -0.147 28.545 28.738 -0.078 0.000 0.901 177 Q HN 0.334 nan 8.270 nan 0.000 0.429 178 Y N 0.273 120.378 120.300 -0.326 0.000 2.114 178 Y HA -0.167 4.380 4.550 -0.006 0.000 0.284 178 Y C 2.212 178.016 175.900 -0.159 0.000 1.143 178 Y CA 1.741 59.646 58.100 -0.325 0.000 1.135 178 Y CB -0.652 37.480 38.460 -0.546 0.000 0.980 178 Y HN 0.245 nan 8.280 nan 0.000 0.499 179 A N -0.085 122.802 122.820 0.112 0.000 1.940 179 A HA -0.209 4.108 4.320 -0.005 0.000 0.219 179 A C 1.884 179.480 177.584 0.021 0.000 1.176 179 A CA 2.133 54.214 52.037 0.074 0.000 0.631 179 A CB -0.781 18.246 19.000 0.045 0.000 0.814 179 A HN 0.543 nan 8.150 nan 0.000 0.446 180 D N -0.890 119.521 120.400 0.018 0.000 2.149 180 D HA -0.055 4.582 4.640 -0.005 0.000 0.201 180 D C 2.015 178.347 176.300 0.054 0.000 0.972 180 D CA 1.679 55.706 54.000 0.045 0.000 0.835 180 D CB -0.608 40.233 40.800 0.067 0.000 0.966 180 D HN 0.384 nan 8.370 nan 0.000 0.476 181 T N 0.631 115.196 114.554 0.019 0.000 2.746 181 T HA -0.090 4.257 4.350 -0.005 0.000 0.267 181 T C 2.263 176.881 174.700 -0.136 0.000 1.039 181 T CA 0.764 62.841 62.100 -0.038 0.000 1.142 181 T CB -0.294 68.541 68.868 -0.055 0.000 0.866 181 T HN -0.038 nan 8.240 nan 0.000 0.444 182 V N 1.837 121.661 119.914 -0.150 0.000 2.255 182 V HA -0.227 3.890 4.120 -0.005 0.000 0.247 182 V C 2.524 178.553 176.094 -0.108 0.000 1.051 182 V CA 1.898 64.119 62.300 -0.131 0.000 1.018 182 V CB -0.619 31.168 31.823 -0.061 0.000 0.641 182 V HN 0.466 nan 8.190 nan 0.000 0.445 183 K N -0.606 119.758 120.400 -0.060 0.000 2.020 183 K HA -0.290 4.027 4.320 -0.005 0.000 0.212 183 K C 2.308 178.853 176.600 -0.092 0.000 1.050 183 K CA 2.441 58.696 56.287 -0.053 0.000 0.929 183 K CB -0.492 32.001 32.500 -0.012 0.000 0.714 183 K HN 0.533 nan 8.250 nan 0.000 0.443 184 Y N 1.201 121.360 120.300 -0.236 0.000 2.128 184 Y HA -0.258 4.289 4.550 -0.005 0.000 0.284 184 Y C 1.838 177.475 175.900 -0.438 0.000 1.154 184 Y CA 1.430 59.316 58.100 -0.357 0.000 1.149 184 Y CB -0.343 37.748 38.460 -0.616 0.000 0.976 184 Y HN 0.049 nan 8.280 nan 0.000 0.505 185 L N 0.554 121.461 121.223 -0.527 0.000 2.079 185 L HA -0.218 4.119 4.340 -0.005 0.000 0.210 185 L C 2.829 179.443 176.870 -0.426 0.000 1.081 185 L CA 2.208 56.651 54.840 -0.661 0.000 0.752 185 L CB -1.931 39.824 42.059 -0.507 0.000 0.896 185 L HN 0.550 nan 8.230 nan 0.000 0.433 186 S N -1.329 114.211 115.700 -0.266 0.000 2.442 186 S HA -0.149 4.318 4.470 -0.005 0.000 0.236 186 S C 1.477 175.966 174.600 -0.184 0.000 1.007 186 S CA 0.944 59.045 58.200 -0.165 0.000 0.965 186 S CB -0.361 62.774 63.200 -0.110 0.000 0.773 186 S HN 0.594 nan 8.310 nan 0.000 0.504 187 E N 0.551 120.588 120.200 -0.272 0.000 2.474 187 E HA 0.213 4.560 4.350 -0.005 0.000 0.195 187 E C 0.557 176.985 176.600 -0.286 0.000 1.039 187 E CA -0.187 56.072 56.400 -0.235 0.000 0.881 187 E CB 0.329 29.903 29.700 -0.210 0.000 0.970 187 E HN 0.584 nan 8.360 nan 0.000 0.486 188 K N 0.000 120.166 120.400 -0.390 0.000 2.780 188 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 188 K CA 0.000 56.038 56.287 -0.416 0.000 0.838 188 K CB 0.000 32.052 32.500 -0.746 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543