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 2an1_1_A DATA FIRST_RESID 4 DATA SEQUENCE HFKCIGIVGH XXXXXXXTTH EMLYRWLCDQ GYEVIVEQQI AHELQLKNVP DATA SEQUENCE TGTLAEIGQQ ADLAVVVGGD GNMLGAARTL ARYDINVIGI NRGNLGFLTD DATA SEQUENCE LDPDNALQQL SDVLEGRYIS EKRFLLEAQV CQQXXXXRIS TAINEVVLHP DATA SEQUENCE GKVAHMIEFE VYIDETFAFS QRSDGLIIST PTGSTAYSLS AGGPILTPSL DATA SEQUENCE DAITLVPMFP HTLSARPLVI NSSSTIRLRF SHXXXDLEIS CDSQIALPIQ DATA SEQUENCE EGEDVLIRRC DYHLNLIHPK DYSYFNTLST KLGWSKKLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.196 175.328 -0.221 0.000 0.993 4 H CA 0.000 55.989 56.048 -0.098 0.000 1.023 4 H CB 0.000 29.755 29.762 -0.011 0.000 1.292 5 F N 3.614 123.776 119.950 0.354 0.000 2.397 5 F HA 0.340 4.867 4.527 0.000 0.000 0.331 5 F C 1.027 177.070 175.800 0.404 0.000 1.090 5 F CA -0.519 57.628 58.000 0.246 0.000 1.065 5 F CB 1.594 40.629 39.000 0.059 0.000 1.184 5 F HN 0.445 nan 8.300 nan 0.000 0.499 6 K N 0.595 121.239 120.400 0.407 0.000 2.325 6 K HA 0.190 4.510 4.320 0.000 0.000 0.203 6 K C -0.472 176.295 176.600 0.277 0.000 1.128 6 K CA 0.434 56.910 56.287 0.316 0.000 0.931 6 K CB 0.525 33.102 32.500 0.129 0.000 1.125 6 K HN 0.573 nan 8.250 nan 0.000 0.487 7 C N 1.782 121.196 119.300 0.190 0.000 2.298 7 C HA 0.639 5.100 4.460 0.000 0.000 0.323 7 C C -0.895 174.133 174.990 0.065 0.000 1.284 7 C CA -0.957 58.130 59.018 0.115 0.000 1.577 7 C CB -0.840 26.944 27.740 0.072 0.000 2.249 7 C HN 0.326 nan 8.230 nan 0.000 0.497 8 I N 5.721 126.302 120.570 0.019 0.000 2.436 8 I HA 0.463 4.633 4.170 0.000 0.000 0.289 8 I C 0.808 176.911 176.117 -0.025 0.000 1.010 8 I CA -0.130 61.131 61.300 -0.065 0.000 1.098 8 I CB 1.696 39.584 38.000 -0.186 0.000 1.266 8 I HN 0.818 nan 8.210 nan 0.000 0.434 9 G N 6.821 115.600 108.800 -0.034 0.000 2.367 9 G HA2 0.702 4.662 3.960 0.000 0.000 0.314 9 G HA3 0.702 4.662 3.960 0.000 0.000 0.314 9 G C -0.636 174.268 174.900 0.007 0.000 1.130 9 G CA -0.442 44.658 45.100 -0.001 0.000 0.864 9 G HN 0.503 nan 8.290 nan 0.000 0.486 10 I N 2.094 122.699 120.570 0.058 0.000 2.362 10 I HA 0.411 4.581 4.170 0.000 0.000 0.289 10 I C 0.106 176.287 176.117 0.107 0.000 0.994 10 I CA -0.837 60.514 61.300 0.087 0.000 1.158 10 I CB 1.690 39.785 38.000 0.158 0.000 1.315 10 I HN 0.370 nan 8.210 nan 0.000 0.451 11 V N 2.471 122.446 119.914 0.101 0.000 3.102 11 V HA 1.083 5.203 4.120 0.000 0.000 0.312 11 V C -0.172 176.035 176.094 0.189 0.000 1.135 11 V CA -0.660 61.714 62.300 0.123 0.000 1.022 11 V CB 1.692 33.559 31.823 0.074 0.000 1.056 11 V HN 1.051 nan 8.190 nan 0.000 0.436 12 G N 1.567 110.512 108.800 0.243 0.000 3.438 12 G HA2 0.191 4.151 3.960 0.000 0.000 0.684 12 G HA3 0.191 4.151 3.960 0.000 0.000 0.684 12 G C -0.981 174.135 174.900 0.361 0.000 1.192 12 G CA -0.169 45.087 45.100 0.260 0.000 1.013 12 G HN 2.224 nan 8.290 nan 0.000 0.530 22 T N 1.489 116.074 114.554 0.052 0.000 2.788 22 T HA -0.025 4.325 4.350 0.000 0.000 0.268 22 T C 1.508 176.199 174.700 -0.014 0.000 1.044 22 T CA 2.165 64.251 62.100 -0.023 0.000 1.139 22 T CB -0.565 68.241 68.868 -0.104 0.000 0.867 22 T HN 0.665 nan 8.240 nan 0.000 0.454 23 H N 1.139 120.225 119.070 0.027 0.000 2.319 23 H HA -0.035 4.521 4.556 0.000 0.000 0.299 23 H C 2.475 177.854 175.328 0.086 0.000 1.092 23 H CA 1.679 57.755 56.048 0.046 0.000 1.302 23 H CB -0.119 29.658 29.762 0.025 0.000 1.373 23 H HN 0.449 nan 8.280 nan 0.000 0.497 24 E N -0.011 120.311 120.200 0.204 0.000 2.077 24 E HA -0.197 4.154 4.350 0.000 0.000 0.193 24 E C 2.257 178.973 176.600 0.194 0.000 0.989 24 E CA 1.069 57.571 56.400 0.171 0.000 0.800 24 E CB -0.084 29.678 29.700 0.104 0.000 0.746 24 E HN 0.415 nan 8.360 nan 0.000 0.452 25 M N 0.625 120.306 119.600 0.135 0.000 2.080 25 M HA -0.222 4.258 4.480 0.000 0.000 0.260 25 M C 2.018 178.420 176.300 0.170 0.000 1.068 25 M CA 1.557 56.928 55.300 0.120 0.000 1.109 25 M CB -0.044 32.582 32.600 0.043 0.000 1.342 25 M HN 0.128 nan 8.290 nan 0.000 0.405 26 L N -0.839 120.471 121.223 0.144 0.000 2.012 26 L HA -0.255 4.086 4.340 0.000 0.000 0.210 26 L C 2.596 179.614 176.870 0.246 0.000 1.073 26 L CA 1.816 56.764 54.840 0.180 0.000 0.748 26 L CB -0.994 41.122 42.059 0.095 0.000 0.891 26 L HN 0.412 nan 8.230 nan 0.000 0.431 27 Y N 0.806 121.182 120.300 0.128 0.000 2.097 27 Y HA -0.331 4.219 4.550 0.000 0.000 0.282 27 Y C 2.929 178.901 175.900 0.119 0.000 1.152 27 Y CA 2.024 60.189 58.100 0.109 0.000 1.136 27 Y CB -0.262 38.251 38.460 0.087 0.000 0.975 27 Y HN -0.006 nan 8.280 nan 0.000 0.498 28 R N -0.874 119.755 120.500 0.215 0.000 2.083 28 R HA -0.260 4.081 4.340 0.000 0.000 0.237 28 R C 2.246 178.597 176.300 0.086 0.000 1.137 28 R CA 2.114 58.290 56.100 0.126 0.000 0.951 28 R CB -1.065 29.354 30.300 0.199 0.000 0.851 28 R HN 0.605 nan 8.270 nan 0.000 0.434 29 W N 1.103 122.400 121.300 -0.004 0.000 2.355 29 W HA -0.151 4.509 4.660 0.000 0.000 0.309 29 W C 1.697 178.218 176.519 0.003 0.000 1.206 29 W CA 1.538 58.883 57.345 0.001 0.000 1.284 29 W CB -0.399 29.067 29.460 0.009 0.000 1.145 29 W HN 0.071 nan 8.180 nan 0.000 0.502 30 L N -0.354 120.886 121.223 0.027 0.000 2.042 30 L HA -0.311 4.029 4.340 0.000 0.000 0.210 30 L C 2.544 179.331 176.870 -0.137 0.000 1.076 30 L CA 1.617 56.392 54.840 -0.108 0.000 0.749 30 L CB -1.247 40.803 42.059 -0.015 0.000 0.893 30 L HN 0.057 nan 8.230 nan 0.000 0.432 31 C N -0.270 118.886 119.300 -0.241 0.000 2.429 31 C HA -0.164 4.296 4.460 0.000 0.000 0.277 31 C C 2.428 177.298 174.990 -0.200 0.000 1.262 31 C CA 0.527 59.393 59.018 -0.254 0.000 1.733 31 C CB -0.826 26.685 27.740 -0.382 0.000 2.010 31 C HN 0.544 nan 8.230 nan 0.000 0.483 32 D N 0.292 120.568 120.400 -0.206 0.000 2.149 32 D HA -0.112 4.528 4.640 0.000 0.000 0.198 32 D C 2.204 178.340 176.300 -0.272 0.000 0.990 32 D CA 1.141 55.022 54.000 -0.198 0.000 0.839 32 D CB -0.473 40.228 40.800 -0.165 0.000 0.948 32 D HN 0.519 nan 8.370 nan 0.000 0.460 33 Q N -0.631 118.930 119.800 -0.399 0.000 2.472 33 Q HA 0.113 4.453 4.340 0.000 0.000 0.208 33 Q C 1.375 177.125 176.000 -0.417 0.000 0.958 33 Q CA 0.794 56.338 55.803 -0.432 0.000 0.932 33 Q CB 0.448 28.867 28.738 -0.532 0.000 1.007 33 Q HN 0.381 nan 8.270 nan 0.000 0.508 34 G N 0.101 108.714 108.800 -0.312 0.000 2.141 34 G HA2 -0.272 3.688 3.960 0.000 0.000 0.231 34 G HA3 -0.272 3.688 3.960 0.000 0.000 0.231 34 G C -0.352 174.372 174.900 -0.293 0.000 0.984 34 G CA -0.213 44.721 45.100 -0.277 0.000 0.660 34 G HN 0.263 nan 8.290 nan 0.000 0.525 35 Y N 0.687 120.915 120.300 -0.120 0.000 2.326 35 Y HA 0.432 4.982 4.550 0.000 0.000 0.333 35 Y C 1.025 176.883 175.900 -0.069 0.000 1.240 35 Y CA -0.117 57.943 58.100 -0.067 0.000 1.365 35 Y CB 0.669 39.085 38.460 -0.075 0.000 1.289 35 Y HN 0.291 nan 8.280 nan 0.000 0.548 36 E N 2.148 122.435 120.200 0.146 0.000 2.217 36 E HA 0.373 4.723 4.350 0.000 0.000 0.279 36 E C -1.546 175.103 176.600 0.083 0.000 1.068 36 E CA -0.275 56.172 56.400 0.079 0.000 0.882 36 E CB 0.415 30.154 29.700 0.066 0.000 1.039 36 E HN 0.411 nan 8.360 nan 0.000 0.418 37 V N 6.491 126.433 119.914 0.046 0.000 2.555 37 V HA 0.502 4.622 4.120 0.000 0.000 0.302 37 V C -0.069 176.101 176.094 0.127 0.000 1.038 37 V CA -0.828 61.505 62.300 0.057 0.000 0.887 37 V CB 1.619 33.415 31.823 -0.046 0.000 0.991 37 V HN 0.710 nan 8.190 nan 0.000 0.434 38 I N 3.753 124.394 120.570 0.118 0.000 2.582 38 I HA 0.677 4.848 4.170 0.000 0.000 0.292 38 I C -1.228 174.952 176.117 0.105 0.000 1.066 38 I CA -0.589 60.776 61.300 0.108 0.000 1.053 38 I CB 2.162 40.193 38.000 0.053 0.000 1.241 38 I HN 0.395 nan 8.210 nan 0.000 0.421 39 V N 6.196 126.161 119.914 0.085 0.000 2.513 39 V HA 0.343 4.463 4.120 0.000 0.000 0.299 39 V C 0.171 176.274 176.094 0.015 0.000 1.035 39 V CA -0.732 61.603 62.300 0.058 0.000 0.889 39 V CB 1.568 33.400 31.823 0.014 0.000 0.988 39 V HN 0.678 nan 8.190 nan 0.000 0.440 40 E N 2.935 123.145 120.200 0.016 0.000 2.465 40 E HA -0.065 4.285 4.350 0.000 0.000 0.260 40 E C 0.932 177.502 176.600 -0.049 0.000 0.980 40 E CA 0.386 56.780 56.400 -0.011 0.000 0.927 40 E CB 0.886 30.590 29.700 0.007 0.000 0.934 40 E HN 0.789 nan 8.360 nan 0.000 0.459 41 Q N 3.762 123.529 119.800 -0.055 0.000 2.030 41 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 41 Q C 1.714 177.663 176.000 -0.084 0.000 0.986 41 Q CA 1.885 57.650 55.803 -0.064 0.000 0.843 41 Q CB 0.112 28.813 28.738 -0.063 0.000 0.904 41 Q HN 0.644 nan 8.270 nan 0.000 0.420 42 Q N 0.236 119.954 119.800 -0.137 0.000 2.061 42 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 42 Q C 2.321 178.193 176.000 -0.213 0.000 0.984 42 Q CA 1.869 57.554 55.803 -0.197 0.000 0.846 42 Q CB -0.403 28.115 28.738 -0.367 0.000 0.902 42 Q HN 0.686 nan 8.270 nan 0.000 0.421 43 I N -2.307 118.109 120.570 -0.257 0.000 2.394 43 I HA -0.093 4.077 4.170 0.000 0.000 0.251 43 I C 2.282 178.288 176.117 -0.185 0.000 1.136 43 I CA 1.232 62.394 61.300 -0.229 0.000 1.425 43 I CB -0.473 37.398 38.000 -0.216 0.000 1.079 43 I HN -0.031 nan 8.210 nan 0.000 0.425 44 A N 1.127 123.870 122.820 -0.127 0.000 1.902 44 A HA -0.288 4.032 4.320 0.000 0.000 0.217 44 A C 2.292 179.834 177.584 -0.069 0.000 1.181 44 A CA 2.236 54.209 52.037 -0.107 0.000 0.623 44 A CB -1.231 17.720 19.000 -0.082 0.000 0.818 44 A HN 0.698 nan 8.150 nan 0.000 0.443 45 H N -0.293 118.701 119.070 -0.125 0.000 2.389 45 H HA -0.000 4.556 4.556 0.000 0.000 0.299 45 H C 1.942 177.211 175.328 -0.099 0.000 1.081 45 H CA 1.856 57.843 56.048 -0.102 0.000 1.345 45 H CB -0.062 29.645 29.762 -0.091 0.000 1.393 45 H HN 0.596 nan 8.280 nan 0.000 0.520 46 E N -0.143 119.976 120.200 -0.135 0.000 2.106 46 E HA -0.109 4.242 4.350 0.000 0.000 0.192 46 E C 1.797 178.293 176.600 -0.173 0.000 0.984 46 E CA 1.041 57.343 56.400 -0.164 0.000 0.806 46 E CB 0.065 29.700 29.700 -0.108 0.000 0.750 46 E HN 0.495 nan 8.360 nan 0.000 0.458 47 L N 0.583 121.700 121.223 -0.175 0.000 2.554 47 L HA -0.015 4.325 4.340 0.000 0.000 0.226 47 L C 0.240 177.023 176.870 -0.144 0.000 1.137 47 L CA 0.109 54.855 54.840 -0.156 0.000 0.863 47 L CB 0.035 41.988 42.059 -0.177 0.000 0.985 47 L HN 0.054 nan 8.230 nan 0.000 0.451 48 Q N 0.267 119.958 119.800 -0.180 0.000 2.468 48 Q HA -0.190 4.150 4.340 0.000 0.000 0.289 48 Q C -0.240 175.693 176.000 -0.113 0.000 1.299 48 Q CA 0.710 56.410 55.803 -0.171 0.000 0.838 48 Q CB -2.212 26.430 28.738 -0.160 0.000 1.195 48 Q HN 0.492 nan 8.270 nan 0.000 0.456 49 L N 0.170 121.325 121.223 -0.113 0.000 2.452 49 L HA 0.345 4.686 4.340 0.000 0.000 0.267 49 L C 0.554 177.371 176.870 -0.089 0.000 1.188 49 L CA 0.015 54.786 54.840 -0.114 0.000 0.821 49 L CB 0.354 42.313 42.059 -0.167 0.000 1.102 49 L HN -0.034 nan 8.230 nan 0.000 0.470 50 K N 1.733 122.083 120.400 -0.084 0.000 2.378 50 K HA 0.315 4.635 4.320 0.000 0.000 0.252 50 K C -0.307 176.262 176.600 -0.051 0.000 0.931 50 K CA -0.468 55.787 56.287 -0.053 0.000 0.794 50 K CB 0.937 33.418 32.500 -0.032 0.000 1.181 50 K HN 0.509 nan 8.250 nan 0.000 0.425 51 N N 0.738 119.419 118.700 -0.031 0.000 2.725 51 N HA -0.186 4.554 4.740 0.000 0.000 0.249 51 N C -1.064 174.436 175.510 -0.016 0.000 1.103 51 N CA 1.069 54.114 53.050 -0.009 0.000 0.707 51 N CB -1.368 37.128 38.487 0.015 0.000 1.043 51 N HN 0.334 nan 8.380 nan 0.000 0.553 52 V N 0.992 120.857 119.914 -0.083 0.000 2.384 52 V HA 0.539 4.660 4.120 0.000 0.000 0.287 52 V C -1.923 174.140 176.094 -0.050 0.000 1.020 52 V CA -1.584 60.628 62.300 -0.147 0.000 0.850 52 V CB 1.553 33.100 31.823 -0.460 0.000 0.987 52 V HN 0.000 nan 8.190 nan 0.000 0.436 53 P HA 0.320 nan 4.420 nan 0.000 0.271 53 P C -0.453 176.864 177.300 0.029 0.000 1.216 53 P CA 0.240 63.366 63.100 0.043 0.000 0.771 53 P CB 0.928 32.676 31.700 0.079 0.000 0.864 54 T N -0.369 114.188 114.554 0.005 0.000 2.916 54 T HA 0.825 5.176 4.350 0.000 0.000 0.292 54 T C -0.152 174.542 174.700 -0.009 0.000 1.064 54 T CA -0.803 61.293 62.100 -0.006 0.000 1.011 54 T CB 2.027 70.879 68.868 -0.027 0.000 1.152 54 T HN 0.522 nan 8.240 nan 0.000 0.510 55 G N 0.316 109.106 108.800 -0.015 0.000 2.695 55 G HA2 0.622 4.582 3.960 0.000 0.000 0.290 55 G HA3 0.622 4.582 3.960 0.000 0.000 0.290 55 G C -0.230 174.652 174.900 -0.031 0.000 1.410 55 G CA -0.343 44.742 45.100 -0.024 0.000 0.844 55 G HN 1.127 nan 8.290 nan 0.000 0.478 56 T N -1.006 113.526 114.554 -0.036 0.000 2.856 56 T HA 0.213 4.563 4.350 0.000 0.000 0.306 56 T C 1.570 176.253 174.700 -0.029 0.000 1.062 56 T CA -0.172 61.908 62.100 -0.032 0.000 1.083 56 T CB 1.135 69.984 68.868 -0.031 0.000 0.984 56 T HN 0.635 nan 8.240 nan 0.000 0.542 57 L N 2.141 123.358 121.223 -0.010 0.000 2.042 57 L HA 0.060 4.400 4.340 0.000 0.000 0.210 57 L C 2.749 179.611 176.870 -0.013 0.000 1.076 57 L CA 2.386 57.229 54.840 0.006 0.000 0.749 57 L CB -1.515 40.568 42.059 0.040 0.000 0.893 57 L HN 0.953 nan 8.230 nan 0.000 0.432 58 A N -0.702 122.109 122.820 -0.015 0.000 1.902 58 A HA -0.264 4.056 4.320 0.000 0.000 0.217 58 A C 2.247 179.692 177.584 -0.232 0.000 1.181 58 A CA 1.753 53.751 52.037 -0.064 0.000 0.623 58 A CB -0.750 18.253 19.000 0.005 0.000 0.818 58 A HN 0.570 nan 8.150 nan 0.000 0.443 59 E N 0.439 120.551 120.200 -0.146 0.000 2.051 59 E HA -0.163 4.187 4.350 0.000 0.000 0.192 59 E C 1.695 178.199 176.600 -0.161 0.000 0.991 59 E CA 1.632 57.941 56.400 -0.152 0.000 0.799 59 E CB -0.457 29.191 29.700 -0.086 0.000 0.748 59 E HN 0.632 nan 8.360 nan 0.000 0.449 60 I N 0.315 120.817 120.570 -0.113 0.000 2.163 60 I HA -0.229 3.941 4.170 0.000 0.000 0.243 60 I C 2.441 178.481 176.117 -0.128 0.000 1.085 60 I CA 1.367 62.615 61.300 -0.087 0.000 1.347 60 I CB -0.816 37.160 38.000 -0.040 0.000 1.044 60 I HN 0.329 nan 8.210 nan 0.000 0.408 61 G N 0.924 109.618 108.800 -0.177 0.000 2.440 61 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 61 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 61 G C 1.500 176.144 174.900 -0.426 0.000 1.154 61 G CA 0.921 45.899 45.100 -0.203 0.000 0.767 61 G HN 0.614 nan 8.290 nan 0.000 0.552 62 Q N -1.223 118.154 119.800 -0.706 0.000 2.331 62 Q HA 0.103 4.443 4.340 0.000 0.000 0.203 62 Q C 1.914 177.783 176.000 -0.219 0.000 0.944 62 Q CA 0.774 56.231 55.803 -0.577 0.000 0.892 62 Q CB 0.055 28.403 28.738 -0.649 0.000 0.983 62 Q HN 0.373 nan 8.270 nan 0.000 0.482 63 Q N 0.135 119.838 119.800 -0.161 0.000 2.422 63 Q HA 0.340 4.680 4.340 0.000 0.000 0.255 63 Q C 0.417 176.400 176.000 -0.029 0.000 0.864 63 Q CA 0.661 56.419 55.803 -0.076 0.000 0.968 63 Q CB 0.770 29.467 28.738 -0.068 0.000 1.130 63 Q HN 0.324 nan 8.270 nan 0.000 0.556 64 A N 1.627 124.429 122.820 -0.029 0.000 2.351 64 A HA 0.153 4.473 4.320 0.000 0.000 0.257 64 A C 0.488 178.097 177.584 0.042 0.000 1.087 64 A CA -0.136 51.906 52.037 0.008 0.000 0.798 64 A CB 0.351 19.346 19.000 -0.009 0.000 1.033 64 A HN 0.035 nan 8.150 nan 0.000 0.488 65 D N -0.538 119.922 120.400 0.100 0.000 2.213 65 D HA 0.085 4.725 4.640 0.000 0.000 0.205 65 D C -0.062 176.346 176.300 0.178 0.000 0.961 65 D CA 1.114 55.239 54.000 0.208 0.000 0.853 65 D CB 0.170 41.189 40.800 0.364 0.000 0.967 65 D HN 0.305 nan 8.370 nan 0.000 0.496 66 L N -0.133 121.083 121.223 -0.011 0.000 2.455 66 L HA 0.577 4.917 4.340 0.000 0.000 0.264 66 L C -1.819 174.941 176.870 -0.183 0.000 0.968 66 L CA -0.867 53.827 54.840 -0.244 0.000 0.827 66 L CB 2.141 43.761 42.059 -0.731 0.000 1.317 66 L HN -0.164 nan 8.230 nan 0.000 0.407 67 A N 4.338 127.060 122.820 -0.163 0.000 2.303 67 A HA 0.758 5.078 4.320 0.000 0.000 0.320 67 A C -1.222 176.276 177.584 -0.143 0.000 1.192 67 A CA -0.552 51.417 52.037 -0.114 0.000 0.821 67 A CB 1.278 20.242 19.000 -0.060 0.000 1.188 67 A HN 0.531 nan 8.150 nan 0.000 0.492 68 V N 3.641 123.482 119.914 -0.120 0.000 2.350 68 V HA 0.304 4.424 4.120 0.000 0.000 0.276 68 V C -0.064 175.987 176.094 -0.072 0.000 1.028 68 V CA -0.473 61.756 62.300 -0.117 0.000 0.860 68 V CB 1.129 32.881 31.823 -0.118 0.000 0.990 68 V HN 0.595 nan 8.190 nan 0.000 0.453 69 V N 6.225 126.094 119.914 -0.074 0.000 2.383 69 V HA 0.401 4.521 4.120 0.000 0.000 0.275 69 V C 0.105 176.153 176.094 -0.077 0.000 1.036 69 V CA -0.439 61.834 62.300 -0.045 0.000 0.889 69 V CB 1.584 33.388 31.823 -0.032 0.000 0.985 69 V HN 0.616 nan 8.190 nan 0.000 0.459 70 V N 3.626 123.483 119.914 -0.095 0.000 2.547 70 V HA 0.845 4.965 4.120 0.000 0.000 0.299 70 V C 0.987 177.032 176.094 -0.081 0.000 1.040 70 V CA 0.498 62.676 62.300 -0.203 0.000 0.913 70 V CB 1.115 32.548 31.823 -0.651 0.000 0.992 70 V HN 1.155 nan 8.190 nan 0.000 0.449 71 G N 2.451 111.207 108.800 -0.073 0.000 2.143 71 G HA2 0.327 4.287 3.960 0.000 0.000 0.175 71 G HA3 0.327 4.287 3.960 0.000 0.000 0.175 71 G C 0.653 175.542 174.900 -0.018 0.000 1.004 71 G CA -0.035 45.055 45.100 -0.016 0.000 0.671 71 G HN 2.261 nan 8.290 nan 0.000 0.512 72 G N -0.484 108.297 108.800 -0.031 0.000 2.698 72 G HA2 0.061 4.021 3.960 0.000 0.000 0.225 72 G HA3 0.061 4.021 3.960 0.000 0.000 0.225 72 G C 0.371 175.263 174.900 -0.013 0.000 1.345 72 G CA 0.575 45.661 45.100 -0.024 0.000 0.871 72 G HN 0.539 nan 8.290 nan 0.000 0.540 73 D N 0.179 120.578 120.400 -0.002 0.000 2.149 73 D HA -0.044 4.596 4.640 0.000 0.000 0.198 73 D C 2.570 178.874 176.300 0.005 0.000 0.990 73 D CA 2.453 56.463 54.000 0.017 0.000 0.839 73 D CB -0.819 40.011 40.800 0.049 0.000 0.948 73 D HN 0.834 nan 8.370 nan 0.000 0.460 74 G N 0.653 109.450 108.800 -0.005 0.000 2.440 74 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 74 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 74 G C 1.644 176.522 174.900 -0.037 0.000 1.154 74 G CA 0.649 45.736 45.100 -0.021 0.000 0.767 74 G HN 0.192 nan 8.290 nan 0.000 0.552 75 N N -0.096 118.583 118.700 -0.034 0.000 2.270 75 N HA -0.041 4.699 4.740 0.000 0.000 0.181 75 N C 1.963 177.459 175.510 -0.023 0.000 1.016 75 N CA 1.042 54.067 53.050 -0.041 0.000 0.870 75 N CB -0.353 38.127 38.487 -0.011 0.000 0.979 75 N HN 0.304 nan 8.380 nan 0.000 0.431 76 M N 0.658 120.250 119.600 -0.014 0.000 2.159 76 M HA -0.002 4.478 4.480 0.000 0.000 0.263 76 M C 1.550 177.847 176.300 -0.007 0.000 1.063 76 M CA 1.233 56.528 55.300 -0.009 0.000 1.110 76 M CB -0.333 32.263 32.600 -0.006 0.000 1.374 76 M HN 0.054 nan 8.290 nan 0.000 0.411 77 L N -0.873 120.344 121.223 -0.010 0.000 1.989 77 L HA -0.162 4.179 4.340 0.000 0.000 0.211 77 L C 2.521 179.386 176.870 -0.009 0.000 1.071 77 L CA 1.585 56.419 54.840 -0.010 0.000 0.749 77 L CB -1.876 40.173 42.059 -0.016 0.000 0.890 77 L HN 0.536 nan 8.230 nan 0.000 0.431 78 G N -0.485 108.301 108.800 -0.023 0.000 2.446 78 G HA2 -0.256 3.705 3.960 0.000 0.000 0.217 78 G HA3 -0.256 3.705 3.960 0.000 0.000 0.217 78 G C 1.775 176.681 174.900 0.010 0.000 1.168 78 G CA 0.926 46.015 45.100 -0.019 0.000 0.771 78 G HN 0.484 nan 8.290 nan 0.000 0.551 79 A N 1.207 124.036 122.820 0.014 0.000 1.908 79 A HA 0.220 4.541 4.320 0.000 0.000 0.218 79 A C 2.827 180.429 177.584 0.030 0.000 1.181 79 A CA 2.418 54.475 52.037 0.034 0.000 0.627 79 A CB -0.866 18.152 19.000 0.031 0.000 0.818 79 A HN 0.888 nan 8.150 nan 0.000 0.445 80 A N -0.393 122.439 122.820 0.020 0.000 1.972 80 A HA -0.163 4.157 4.320 0.000 0.000 0.219 80 A C 2.202 179.808 177.584 0.036 0.000 1.169 80 A CA 1.478 53.529 52.037 0.024 0.000 0.635 80 A CB -0.460 18.549 19.000 0.016 0.000 0.810 80 A HN 0.564 nan 8.150 nan 0.000 0.446 81 R N -1.102 119.420 120.500 0.038 0.000 2.120 81 R HA -0.073 4.267 4.340 0.000 0.000 0.234 81 R C 1.986 178.297 176.300 0.018 0.000 1.123 81 R CA 1.746 57.878 56.100 0.053 0.000 0.975 81 R CB -0.417 29.912 30.300 0.049 0.000 0.866 81 R HN 0.527 nan 8.270 nan 0.000 0.446 82 T N 0.981 115.547 114.554 0.019 0.000 2.901 82 T HA 0.074 4.424 4.350 0.000 0.000 0.252 82 T C 1.838 176.554 174.700 0.027 0.000 1.035 82 T CA 0.540 62.652 62.100 0.020 0.000 1.142 82 T CB 0.036 68.955 68.868 0.085 0.000 0.869 82 T HN 0.079 nan 8.240 nan 0.000 0.442 83 L N 1.166 122.428 121.223 0.064 0.000 2.131 83 L HA -0.036 4.304 4.340 0.000 0.000 0.210 83 L C 3.018 179.903 176.870 0.026 0.000 1.092 83 L CA 0.963 55.864 54.840 0.103 0.000 0.759 83 L CB -0.689 41.407 42.059 0.061 0.000 0.903 83 L HN 0.240 nan 8.230 nan 0.000 0.435 84 A N 0.385 123.186 122.820 -0.032 0.000 1.986 84 A HA -0.229 4.091 4.320 0.000 0.000 0.220 84 A C 2.309 179.717 177.584 -0.292 0.000 1.171 84 A CA 1.506 53.522 52.037 -0.034 0.000 0.640 84 A CB -0.514 18.570 19.000 0.139 0.000 0.811 84 A HN 0.380 nan 8.150 nan 0.000 0.451 85 R N -2.187 117.879 120.500 -0.724 0.000 2.285 85 R HA -0.002 4.338 4.340 0.000 0.000 0.213 85 R C -0.452 175.247 176.300 -1.002 0.000 1.068 85 R CA 0.593 55.901 56.100 -1.319 0.000 1.004 85 R CB -0.150 29.178 30.300 -1.620 0.000 0.873 85 R HN 0.632 nan 8.270 nan 0.000 0.467 86 Y N -1.305 118.875 120.300 -0.200 0.000 2.633 86 Y HA 0.192 4.742 4.550 0.000 0.000 0.339 86 Y C 0.021 175.882 175.900 -0.065 0.000 1.045 86 Y CA -1.970 56.061 58.100 -0.115 0.000 1.098 86 Y CB 0.748 39.156 38.460 -0.088 0.000 1.296 86 Y HN -0.263 nan 8.280 nan 0.000 0.494 87 D N 1.984 122.478 120.400 0.157 0.000 2.619 87 D HA 0.215 4.856 4.640 0.000 0.000 0.224 87 D C -1.165 175.200 176.300 0.109 0.000 1.133 87 D CA 0.429 54.494 54.000 0.108 0.000 1.017 87 D CB -0.576 40.280 40.800 0.095 0.000 1.077 87 D HN 0.507 nan 8.370 nan 0.000 0.503 88 I N 1.380 122.013 120.570 0.104 0.000 2.619 88 I HA 0.294 4.464 4.170 0.000 0.000 0.292 88 I C -0.837 175.314 176.117 0.057 0.000 1.100 88 I CA -0.854 60.493 61.300 0.079 0.000 1.043 88 I CB 1.483 39.517 38.000 0.057 0.000 1.239 88 I HN -0.100 nan 8.210 nan 0.000 0.420 89 N N 5.684 124.411 118.700 0.045 0.000 2.525 89 N HA 0.393 5.133 4.740 0.000 0.000 0.271 89 N C -1.105 174.334 175.510 -0.119 0.000 1.194 89 N CA -0.145 52.887 53.050 -0.030 0.000 0.964 89 N CB 2.021 40.491 38.487 -0.028 0.000 1.126 89 N HN 0.273 nan 8.380 nan 0.000 0.452 90 V N 2.822 122.649 119.914 -0.144 0.000 2.577 90 V HA 0.519 4.639 4.120 0.000 0.000 0.303 90 V C -0.076 175.897 176.094 -0.202 0.000 1.042 90 V CA -0.749 61.462 62.300 -0.149 0.000 0.872 90 V CB 1.980 33.753 31.823 -0.084 0.000 0.998 90 V HN 0.545 nan 8.190 nan 0.000 0.423 91 I N 2.594 123.043 120.570 -0.202 0.000 2.647 91 I HA 0.895 5.066 4.170 0.000 0.000 0.295 91 I C 0.152 176.186 176.117 -0.139 0.000 1.078 91 I CA -0.240 60.943 61.300 -0.195 0.000 1.048 91 I CB 2.217 40.079 38.000 -0.231 0.000 1.239 91 I HN 0.763 nan 8.210 nan 0.000 0.421 92 G N 6.934 115.670 108.800 -0.107 0.000 2.481 92 G HA2 0.675 4.636 3.960 0.000 0.000 0.315 92 G HA3 0.675 4.636 3.960 0.000 0.000 0.315 92 G C -1.202 173.653 174.900 -0.075 0.000 1.231 92 G CA -0.630 44.422 45.100 -0.080 0.000 0.968 92 G HN 0.526 nan 8.290 nan 0.000 0.482 93 I N 1.603 122.124 120.570 -0.082 0.000 2.354 93 I HA 0.220 4.390 4.170 0.000 0.000 0.292 93 I C -0.014 176.062 176.117 -0.069 0.000 0.989 93 I CA -1.053 60.196 61.300 -0.084 0.000 1.188 93 I CB 1.788 39.721 38.000 -0.111 0.000 1.342 93 I HN 0.667 nan 8.210 nan 0.000 0.457 94 N N 5.470 124.134 118.700 -0.059 0.000 2.327 94 N HA 0.188 4.928 4.740 0.000 0.000 0.257 94 N C 0.331 175.808 175.510 -0.054 0.000 1.281 94 N CA -0.475 52.544 53.050 -0.053 0.000 0.942 94 N CB 0.587 39.040 38.487 -0.056 0.000 1.199 94 N HN 0.424 nan 8.380 nan 0.000 0.532 95 R N -1.407 119.065 120.500 -0.046 0.000 2.334 95 R HA 0.222 4.562 4.340 0.000 0.000 0.220 95 R C 0.452 176.728 176.300 -0.040 0.000 0.917 95 R CA 0.436 56.513 56.100 -0.039 0.000 1.073 95 R CB -0.245 30.038 30.300 -0.028 0.000 1.056 95 R HN 0.916 nan 8.270 nan 0.000 0.506 96 G N 0.745 109.516 108.800 -0.048 0.000 3.426 96 G HA2 -0.252 3.708 3.960 0.000 0.000 0.196 96 G HA3 -0.252 3.708 3.960 0.000 0.000 0.196 96 G C -0.390 174.477 174.900 -0.055 0.000 1.763 96 G CA -0.361 44.711 45.100 -0.047 0.000 1.210 96 G HN 0.502 nan 8.290 nan 0.000 0.472 97 N N 1.491 120.157 118.700 -0.057 0.000 2.525 97 N HA 0.549 5.289 4.740 0.000 0.000 0.271 97 N C 0.408 175.861 175.510 -0.095 0.000 1.194 97 N CA -0.689 52.317 53.050 -0.073 0.000 0.964 97 N CB 1.409 39.855 38.487 -0.068 0.000 1.126 97 N HN 0.395 nan 8.380 nan 0.000 0.452 98 L N 0.714 121.861 121.223 -0.127 0.000 2.554 98 L HA 0.076 4.416 4.340 0.000 0.000 0.293 98 L C 1.197 177.940 176.870 -0.212 0.000 1.252 98 L CA 0.394 55.131 54.840 -0.172 0.000 0.862 98 L CB 0.032 41.950 42.059 -0.234 0.000 1.113 98 L HN 0.828 nan 8.230 nan 0.000 0.510 99 G N 0.721 109.402 108.800 -0.197 0.000 2.600 99 G HA2 0.487 4.447 3.960 0.000 0.000 0.303 99 G HA3 0.487 4.447 3.960 0.000 0.000 0.303 99 G C -0.241 174.515 174.900 -0.240 0.000 1.253 99 G CA -0.483 44.507 45.100 -0.182 0.000 0.974 99 G HN 0.438 nan 8.290 nan 0.000 0.483 100 F N -0.769 119.195 119.950 0.024 0.000 2.569 100 F HA 0.284 4.812 4.527 0.000 0.000 0.295 100 F C 2.184 178.042 175.800 0.098 0.000 1.115 100 F CA 0.647 58.687 58.000 0.067 0.000 1.450 100 F CB 0.260 39.291 39.000 0.052 0.000 1.107 100 F HN 0.153 nan 8.300 nan 0.000 0.563 101 L N -1.097 120.247 121.223 0.202 0.000 2.642 101 L HA 0.167 4.508 4.340 0.000 0.000 0.233 101 L C 0.399 177.307 176.870 0.063 0.000 1.077 101 L CA 0.179 55.095 54.840 0.127 0.000 0.879 101 L CB 0.136 42.245 42.059 0.082 0.000 1.151 101 L HN -0.038 nan 8.230 nan 0.000 0.495 102 T N -4.346 110.233 114.554 0.043 0.000 2.771 102 T HA 0.316 4.667 4.350 0.000 0.000 0.281 102 T C 0.043 174.752 174.700 0.014 0.000 0.982 102 T CA -0.716 61.386 62.100 0.004 0.000 0.978 102 T CB 2.066 70.922 68.868 -0.020 0.000 0.930 102 T HN -0.133 nan 8.240 nan 0.000 0.447 103 D N 1.777 122.188 120.400 0.018 0.000 2.380 103 D HA 0.183 4.823 4.640 0.000 0.000 0.212 103 D C 0.656 176.965 176.300 0.015 0.000 1.021 103 D CA 0.235 54.267 54.000 0.054 0.000 0.884 103 D CB 0.308 41.166 40.800 0.097 0.000 1.001 103 D HN 0.509 nan 8.370 nan 0.000 0.506 104 L N 1.794 123.003 121.223 -0.023 0.000 2.349 104 L HA 0.192 4.532 4.340 0.000 0.000 0.275 104 L C 0.358 177.195 176.870 -0.055 0.000 1.115 104 L CA -0.667 54.147 54.840 -0.043 0.000 0.820 104 L CB 0.844 42.861 42.059 -0.071 0.000 1.135 104 L HN -0.186 nan 8.230 nan 0.000 0.445 105 D N 5.355 125.721 120.400 -0.055 0.000 2.343 105 D HA 0.107 4.747 4.640 0.000 0.000 0.255 105 D C -1.536 174.718 176.300 -0.076 0.000 1.187 105 D CA -2.056 51.908 54.000 -0.061 0.000 0.875 105 D CB 1.484 42.251 40.800 -0.054 0.000 1.136 105 D HN 0.211 nan 8.370 nan 0.000 0.469 106 P HA -0.084 nan 4.420 nan 0.000 0.222 106 P C 0.333 177.583 177.300 -0.083 0.000 1.147 106 P CA 0.664 63.714 63.100 -0.083 0.000 0.790 106 P CB 0.466 32.123 31.700 -0.072 0.000 0.780 107 D N -0.862 119.496 120.400 -0.071 0.000 2.347 107 D HA -0.003 4.637 4.640 0.000 0.000 0.213 107 D C 0.858 177.110 176.300 -0.079 0.000 0.985 107 D CA 0.671 54.630 54.000 -0.067 0.000 0.879 107 D CB -0.175 40.594 40.800 -0.052 0.000 0.919 107 D HN 0.171 nan 8.370 nan 0.000 0.526 108 N N -0.553 118.093 118.700 -0.091 0.000 2.307 108 N HA 0.166 4.906 4.740 0.000 0.000 0.248 108 N C 0.926 176.352 175.510 -0.140 0.000 1.322 108 N CA -0.012 52.976 53.050 -0.104 0.000 0.861 108 N CB 1.289 39.732 38.487 -0.074 0.000 1.303 108 N HN -0.047 nan 8.380 nan 0.000 0.498 109 A N 0.767 123.490 122.820 -0.163 0.000 1.933 109 A HA -0.035 4.285 4.320 0.000 0.000 0.218 109 A C 2.147 179.548 177.584 -0.305 0.000 1.175 109 A CA 0.888 52.810 52.037 -0.192 0.000 0.628 109 A CB -0.329 18.567 19.000 -0.174 0.000 0.814 109 A HN 0.219 nan 8.150 nan 0.000 0.444 110 L N -0.616 120.342 121.223 -0.442 0.000 2.017 110 L HA -0.250 4.090 4.340 0.000 0.000 0.208 110 L C 2.962 179.473 176.870 -0.597 0.000 1.073 110 L CA 1.932 56.265 54.840 -0.845 0.000 0.745 110 L CB -0.756 40.666 42.059 -1.061 0.000 0.894 110 L HN 0.662 nan 8.230 nan 0.000 0.432 111 Q N 0.436 120.045 119.800 -0.317 0.000 2.084 111 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 111 Q C 2.092 178.042 176.000 -0.085 0.000 0.978 111 Q CA 1.819 57.535 55.803 -0.145 0.000 0.844 111 Q CB -0.075 28.608 28.738 -0.091 0.000 0.898 111 Q HN 0.588 nan 8.270 nan 0.000 0.426 112 Q N 0.103 119.843 119.800 -0.099 0.000 2.079 112 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 112 Q C 2.222 178.205 176.000 -0.028 0.000 0.974 112 Q CA 1.262 57.038 55.803 -0.045 0.000 0.840 112 Q CB -0.091 28.618 28.738 -0.048 0.000 0.898 112 Q HN 0.318 nan 8.270 nan 0.000 0.430 113 L N 0.390 121.562 121.223 -0.083 0.000 2.093 113 L HA -0.137 4.203 4.340 0.000 0.000 0.208 113 L C 2.345 179.269 176.870 0.090 0.000 1.085 113 L CA 1.647 56.463 54.840 -0.040 0.000 0.755 113 L CB -0.766 41.238 42.059 -0.093 0.000 0.904 113 L HN 0.069 nan 8.230 nan 0.000 0.435 114 S N -0.553 115.230 115.700 0.139 0.000 2.372 114 S HA -0.256 4.214 4.470 0.000 0.000 0.227 114 S C 1.709 176.427 174.600 0.197 0.000 1.044 114 S CA 1.854 60.236 58.200 0.304 0.000 1.050 114 S CB -0.429 62.946 63.200 0.290 0.000 0.901 114 S HN 0.608 nan 8.310 nan 0.000 0.447 115 D N 0.405 120.884 120.400 0.132 0.000 2.097 115 D HA -0.069 4.571 4.640 0.000 0.000 0.195 115 D C 2.092 178.497 176.300 0.176 0.000 0.989 115 D CA 1.139 55.217 54.000 0.129 0.000 0.827 115 D CB -0.704 40.154 40.800 0.098 0.000 0.966 115 D HN 0.297 nan 8.370 nan 0.000 0.456 116 V N 1.017 121.036 119.914 0.175 0.000 2.295 116 V HA -0.221 3.899 4.120 0.000 0.000 0.246 116 V C 2.622 178.925 176.094 0.349 0.000 1.049 116 V CA 1.198 63.649 62.300 0.250 0.000 1.024 116 V CB -0.502 31.369 31.823 0.081 0.000 0.648 116 V HN 0.210 nan 8.190 nan 0.000 0.447 117 L N -0.325 121.043 121.223 0.242 0.000 2.191 117 L HA -0.186 4.154 4.340 0.000 0.000 0.212 117 L C 2.276 179.325 176.870 0.298 0.000 1.103 117 L CA 1.429 56.460 54.840 0.318 0.000 0.769 117 L CB -0.572 41.608 42.059 0.202 0.000 0.908 117 L HN 0.410 nan 8.230 nan 0.000 0.438 118 E N -0.278 120.053 120.200 0.219 0.000 2.511 118 E HA 0.008 4.358 4.350 0.000 0.000 0.196 118 E C 1.378 178.062 176.600 0.139 0.000 1.066 118 E CA 0.471 56.952 56.400 0.136 0.000 0.871 118 E CB 0.135 29.900 29.700 0.109 0.000 0.863 118 E HN 0.552 nan 8.360 nan 0.000 0.520 119 G N 1.934 110.887 108.800 0.255 0.000 2.176 119 G HA2 -0.299 3.661 3.960 0.000 0.000 0.232 119 G HA3 -0.299 3.661 3.960 0.000 0.000 0.232 119 G C 0.184 175.105 174.900 0.034 0.000 0.986 119 G CA -0.395 44.818 45.100 0.187 0.000 0.643 119 G HN 0.167 nan 8.290 nan 0.000 0.522 120 R N 0.525 121.114 120.500 0.148 0.000 2.608 120 R HA 0.548 4.888 4.340 0.000 0.000 0.277 120 R C -0.156 176.268 176.300 0.207 0.000 1.341 120 R CA -0.068 56.086 56.100 0.090 0.000 1.199 120 R CB -0.207 30.153 30.300 0.099 0.000 1.156 120 R HN 0.665 nan 8.270 nan 0.000 0.558 121 Y N -0.433 119.928 120.300 0.102 0.000 2.656 121 Y HA 0.553 5.104 4.550 0.000 0.000 0.334 121 Y C -0.917 175.046 175.900 0.104 0.000 1.179 121 Y CA -1.893 56.270 58.100 0.105 0.000 1.050 121 Y CB 1.111 39.636 38.460 0.107 0.000 1.308 121 Y HN 0.166 nan 8.280 nan 0.000 0.456 122 I N 0.561 121.325 120.570 0.323 0.000 2.404 122 I HA 0.741 4.911 4.170 0.000 0.000 0.293 122 I C -0.773 175.533 176.117 0.315 0.000 0.992 122 I CA -0.825 60.625 61.300 0.251 0.000 1.149 122 I CB 2.046 40.187 38.000 0.236 0.000 1.315 122 I HN 0.575 nan 8.210 nan 0.000 0.446 123 S N 4.493 120.347 115.700 0.258 0.000 2.554 123 S HA 0.406 4.877 4.470 0.000 0.000 0.278 123 S C -0.395 174.281 174.600 0.126 0.000 1.242 123 S CA -0.462 57.854 58.200 0.194 0.000 1.051 123 S CB 1.160 64.486 63.200 0.210 0.000 0.986 123 S HN 0.754 nan 8.310 nan 0.000 0.502 124 E N 1.515 121.749 120.200 0.056 0.000 2.321 124 E HA 0.300 4.651 4.350 0.000 0.000 0.278 124 E C -1.528 175.087 176.600 0.024 0.000 0.902 124 E CA -0.631 55.809 56.400 0.067 0.000 0.758 124 E CB 1.110 30.907 29.700 0.163 0.000 1.213 124 E HN 0.411 nan 8.360 nan 0.000 0.426 125 K N 3.068 123.475 120.400 0.011 0.000 2.159 125 K HA 0.473 4.793 4.320 0.000 0.000 0.266 125 K C -0.627 175.997 176.600 0.040 0.000 0.975 125 K CA -0.915 55.369 56.287 -0.005 0.000 0.865 125 K CB 1.217 33.593 32.500 -0.207 0.000 1.087 125 K HN 0.245 nan 8.250 nan 0.000 0.446 126 R N 2.977 123.522 120.500 0.075 0.000 2.437 126 R HA 0.279 4.620 4.340 0.000 0.000 0.310 126 R C -0.356 176.000 176.300 0.092 0.000 0.955 126 R CA -0.746 55.369 56.100 0.025 0.000 0.851 126 R CB 0.637 30.914 30.300 -0.040 0.000 1.161 126 R HN 0.553 nan 8.270 nan 0.000 0.446 127 F N 1.386 121.364 119.950 0.046 0.000 2.370 127 F HA 0.620 5.147 4.527 0.000 0.000 0.324 127 F C -0.731 175.075 175.800 0.010 0.000 1.116 127 F CA -0.987 57.037 58.000 0.041 0.000 1.123 127 F CB 0.520 39.526 39.000 0.011 0.000 1.238 127 F HN 0.191 nan 8.300 nan 0.000 0.536 128 L N 2.087 123.414 121.223 0.173 0.000 2.286 128 L HA 0.579 4.919 4.340 0.000 0.000 0.265 128 L C -0.594 176.375 176.870 0.165 0.000 1.012 128 L CA -0.793 54.072 54.840 0.040 0.000 0.818 128 L CB 1.757 43.826 42.059 0.016 0.000 1.337 128 L HN 0.669 nan 8.230 nan 0.000 0.438 129 L N 0.652 121.924 121.223 0.081 0.000 2.334 129 L HA 0.549 4.889 4.340 0.000 0.000 0.275 129 L C -0.221 176.660 176.870 0.018 0.000 1.036 129 L CA -0.400 54.491 54.840 0.084 0.000 0.807 129 L CB 1.593 43.703 42.059 0.085 0.000 1.231 129 L HN 0.584 nan 8.230 nan 0.000 0.438 130 E N 1.767 121.967 120.200 0.000 0.000 2.187 130 E HA 0.649 5.000 4.350 0.000 0.000 0.268 130 E C -1.340 175.263 176.600 0.005 0.000 0.896 130 E CA -0.765 55.628 56.400 -0.010 0.000 0.766 130 E CB 1.870 31.544 29.700 -0.042 0.000 1.142 130 E HN 0.659 nan 8.360 nan 0.000 0.408 131 A N 4.577 127.404 122.820 0.011 0.000 2.288 131 A HA 0.405 4.725 4.320 0.000 0.000 0.320 131 A C -0.803 176.789 177.584 0.012 0.000 1.217 131 A CA -0.611 51.434 52.037 0.014 0.000 0.840 131 A CB 1.027 20.037 19.000 0.016 0.000 1.179 131 A HN 0.689 nan 8.150 nan 0.000 0.504 132 Q N 1.309 121.116 119.800 0.012 0.000 2.333 132 Q HA 0.520 4.860 4.340 0.000 0.000 0.267 132 Q C -1.130 174.882 176.000 0.020 0.000 1.012 132 Q CA -0.809 55.002 55.803 0.012 0.000 0.824 132 Q CB 2.648 31.388 28.738 0.005 0.000 1.290 132 Q HN 0.500 nan 8.270 nan 0.000 0.449 133 V N 2.434 122.361 119.914 0.022 0.000 2.364 133 V HA 0.251 4.371 4.120 0.000 0.000 0.272 133 V C -0.368 175.743 176.094 0.028 0.000 1.036 133 V CA -0.583 61.738 62.300 0.035 0.000 0.880 133 V CB 0.811 32.651 31.823 0.029 0.000 0.991 133 V HN 0.884 nan 8.190 nan 0.000 0.460 134 C N 4.409 123.729 119.300 0.033 0.000 2.322 134 C HA 0.465 4.926 4.460 0.000 0.000 0.324 134 C C 0.556 175.560 174.990 0.024 0.000 1.284 134 C CA -0.677 58.351 59.018 0.018 0.000 1.606 134 C CB 0.882 28.622 27.740 0.000 0.000 2.251 134 C HN 0.849 nan 8.230 nan 0.000 0.502 135 Q N 3.140 122.950 119.800 0.016 0.000 2.936 135 Q HA 0.272 4.613 4.340 0.000 0.000 0.383 135 Q C 0.219 176.221 176.000 0.004 0.000 1.167 135 Q CA 0.592 56.404 55.803 0.015 0.000 1.038 135 Q CB -0.348 28.397 28.738 0.011 0.000 1.409 135 Q HN 0.810 nan 8.270 nan 0.000 0.448 142 I N 1.539 122.117 120.570 0.013 0.000 2.828 142 I HA 0.574 4.744 4.170 0.000 0.000 0.302 142 I C -0.531 175.597 176.117 0.019 0.000 1.101 142 I CA -0.312 60.998 61.300 0.017 0.000 1.031 142 I CB 2.568 40.582 38.000 0.022 0.000 1.231 142 I HN 0.551 nan 8.210 nan 0.000 0.427 143 S N 0.766 116.478 115.700 0.021 0.000 2.607 143 S HA 0.822 5.292 4.470 0.000 0.000 0.273 143 S C -0.764 173.855 174.600 0.030 0.000 1.148 143 S CA -0.771 57.444 58.200 0.025 0.000 0.833 143 S CB 2.148 65.358 63.200 0.016 0.000 1.130 143 S HN 0.751 nan 8.310 nan 0.000 0.470 144 T N -1.226 113.352 114.554 0.040 0.000 2.926 144 T HA 0.950 5.300 4.350 0.000 0.000 0.289 144 T C -0.839 173.881 174.700 0.032 0.000 1.054 144 T CA -0.948 61.177 62.100 0.043 0.000 1.015 144 T CB 1.768 70.686 68.868 0.083 0.000 1.167 144 T HN 1.097 nan 8.240 nan 0.000 0.526 145 A N 0.859 123.694 122.820 0.025 0.000 2.540 145 A HA 0.602 4.922 4.320 0.000 0.000 0.297 145 A C 0.567 178.144 177.584 -0.011 0.000 1.056 145 A CA -0.928 51.114 52.037 0.009 0.000 0.700 145 A CB 0.865 19.869 19.000 0.007 0.000 1.280 145 A HN 0.800 nan 8.150 nan 0.000 0.398 146 I N 0.125 120.681 120.570 -0.024 0.000 2.867 146 I HA 0.040 4.210 4.170 0.000 0.000 0.265 146 I C 1.189 177.247 176.117 -0.099 0.000 1.162 146 I CA 0.746 62.006 61.300 -0.066 0.000 1.471 146 I CB -1.109 36.864 38.000 -0.046 0.000 1.123 146 I HN 0.582 nan 8.210 nan 0.000 0.440 147 N N 1.120 119.786 118.700 -0.057 0.000 2.324 147 N HA 0.020 4.760 4.740 0.000 0.000 0.192 147 N C 0.597 176.089 175.510 -0.030 0.000 1.046 147 N CA 0.940 53.960 53.050 -0.051 0.000 0.898 147 N CB 0.347 38.821 38.487 -0.021 0.000 1.079 147 N HN 0.489 nan 8.380 nan 0.000 0.456 148 E N -0.319 119.880 120.200 -0.001 0.000 2.407 148 E HA 0.300 4.650 4.350 0.000 0.000 0.279 148 E C -1.584 175.036 176.600 0.032 0.000 1.012 148 E CA -0.638 55.779 56.400 0.029 0.000 0.800 148 E CB 1.544 31.287 29.700 0.072 0.000 1.276 148 E HN -0.190 nan 8.360 nan 0.000 0.452 149 V N 1.073 121.015 119.914 0.046 0.000 2.417 149 V HA 0.453 4.574 4.120 0.000 0.000 0.291 149 V C -0.388 175.744 176.094 0.064 0.000 1.024 149 V CA -0.814 61.512 62.300 0.043 0.000 0.861 149 V CB 1.574 33.418 31.823 0.036 0.000 0.985 149 V HN 0.542 nan 8.190 nan 0.000 0.436 150 V N 5.943 125.904 119.914 0.079 0.000 2.409 150 V HA 0.445 4.565 4.120 0.000 0.000 0.291 150 V C -0.369 175.795 176.094 0.116 0.000 1.020 150 V CA -0.616 61.763 62.300 0.131 0.000 0.848 150 V CB 1.706 33.634 31.823 0.175 0.000 0.990 150 V HN 0.708 nan 8.190 nan 0.000 0.430 151 L N 7.157 128.400 121.223 0.034 0.000 2.276 151 L HA 0.697 5.037 4.340 0.000 0.000 0.286 151 L C -0.213 176.649 176.870 -0.013 0.000 1.061 151 L CA 0.687 55.474 54.840 -0.089 0.000 0.807 151 L CB 0.295 42.230 42.059 -0.208 0.000 1.177 151 L HN 0.904 nan 8.230 nan 0.000 0.429 152 H N 3.038 122.058 119.070 -0.084 0.000 2.981 152 H HA 0.582 5.138 4.556 0.000 0.000 0.327 152 H C -3.243 172.056 175.328 -0.049 0.000 1.342 152 H CA -2.093 53.934 56.048 -0.035 0.000 1.123 152 H CB 1.302 31.065 29.762 0.001 0.000 1.851 152 H HN 0.323 nan 8.280 nan 0.000 0.531 153 P HA 0.109 nan 4.420 nan 0.000 0.278 153 P C 0.933 178.311 177.300 0.130 0.000 1.266 153 P CA 0.133 63.256 63.100 0.039 0.000 0.807 153 P CB 1.092 32.846 31.700 0.089 0.000 1.094 154 G N 1.070 109.886 108.800 0.027 0.000 2.422 154 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 154 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 154 G C 0.488 175.430 174.900 0.071 0.000 1.146 154 G CA 0.507 45.637 45.100 0.049 0.000 0.769 154 G HN 0.445 nan 8.290 nan 0.000 0.547 155 K N 0.773 121.195 120.400 0.037 0.000 2.262 155 K HA 0.407 4.727 4.320 0.000 0.000 0.282 155 K C -0.261 176.467 176.600 0.214 0.000 1.066 155 K CA -0.558 55.776 56.287 0.077 0.000 0.901 155 K CB 2.360 34.799 32.500 -0.102 0.000 1.089 155 K HN 0.031 nan 8.250 nan 0.000 0.476 156 V N 3.147 123.168 119.914 0.179 0.000 2.872 156 V HA 0.131 4.251 4.120 0.000 0.000 0.307 156 V C 0.790 176.999 176.094 0.192 0.000 1.072 156 V CA 1.096 63.489 62.300 0.155 0.000 1.148 156 V CB 0.290 32.165 31.823 0.088 0.000 0.954 156 V HN 1.036 nan 8.190 nan 0.000 0.490 157 A N 3.920 126.836 122.820 0.161 0.000 2.826 157 A HA -0.199 4.121 4.320 0.000 0.000 0.274 157 A C 0.321 177.933 177.584 0.046 0.000 1.443 157 A CA 1.419 53.532 52.037 0.127 0.000 0.833 157 A CB -2.683 16.363 19.000 0.077 0.000 1.023 157 A HN 1.174 nan 8.150 nan 0.000 0.600 158 H N -0.976 118.172 119.070 0.130 0.000 2.472 158 H HA 0.476 5.032 4.556 0.000 0.000 0.338 158 H C 0.390 175.807 175.328 0.149 0.000 1.133 158 H CA -0.292 55.830 56.048 0.124 0.000 1.216 158 H CB 1.288 31.107 29.762 0.094 0.000 1.497 158 H HN 0.617 nan 8.280 nan 0.000 0.500 159 M N 4.754 124.507 119.600 0.255 0.000 2.235 159 M HA 0.279 4.759 4.480 0.000 0.000 0.351 159 M C -0.557 175.855 176.300 0.187 0.000 1.178 159 M CA -0.240 55.190 55.300 0.216 0.000 1.143 159 M CB 0.128 32.832 32.600 0.173 0.000 1.530 159 M HN 0.626 nan 8.290 nan 0.000 0.461 160 I N 0.857 121.545 120.570 0.198 0.000 2.892 160 I HA 0.614 4.784 4.170 0.000 0.000 0.306 160 I C -1.147 175.110 176.117 0.234 0.000 1.078 160 I CA -0.834 60.596 61.300 0.216 0.000 1.032 160 I CB 2.322 40.468 38.000 0.245 0.000 1.229 160 I HN 0.603 nan 8.210 nan 0.000 0.435 161 E N 3.015 123.359 120.200 0.239 0.000 2.222 161 E HA 0.655 5.005 4.350 0.000 0.000 0.267 161 E C -1.759 175.051 176.600 0.350 0.000 0.884 161 E CA -0.621 55.863 56.400 0.139 0.000 0.764 161 E CB 2.689 32.422 29.700 0.054 0.000 1.169 161 E HN 0.581 nan 8.360 nan 0.000 0.413 162 F N -0.998 119.046 119.950 0.156 0.000 2.678 162 F HA 0.488 5.015 4.527 0.000 0.000 0.308 162 F C -0.790 175.035 175.800 0.042 0.000 1.118 162 F CA -1.148 56.939 58.000 0.145 0.000 0.959 162 F CB 0.991 40.144 39.000 0.255 0.000 1.305 162 F HN 0.163 nan 8.300 nan 0.000 0.443 163 E N 1.307 121.589 120.200 0.137 0.000 2.214 163 E HA 0.679 5.029 4.350 0.000 0.000 0.274 163 E C -1.358 175.247 176.600 0.008 0.000 0.977 163 E CA -1.242 55.206 56.400 0.080 0.000 0.827 163 E CB 2.726 32.564 29.700 0.230 0.000 1.130 163 E HN 0.490 nan 8.360 nan 0.000 0.394 164 V N 3.190 122.880 119.914 -0.373 0.000 2.487 164 V HA 0.330 4.450 4.120 0.000 0.000 0.298 164 V C -1.230 174.494 176.094 -0.617 0.000 1.028 164 V CA -0.781 61.241 62.300 -0.463 0.000 0.860 164 V CB 0.657 31.913 31.823 -0.945 0.000 0.991 164 V HN 0.590 nan 8.190 nan 0.000 0.427 165 Y N 4.454 124.602 120.300 -0.253 0.000 2.393 165 Y HA 0.713 5.264 4.550 0.000 0.000 0.341 165 Y C -0.045 175.772 175.900 -0.138 0.000 0.988 165 Y CA -0.746 57.254 58.100 -0.167 0.000 1.078 165 Y CB 2.062 40.488 38.460 -0.057 0.000 1.203 165 Y HN 0.446 nan 8.280 nan 0.000 0.453 166 I N 3.225 123.801 120.570 0.010 0.000 2.436 166 I HA 0.223 4.393 4.170 0.000 0.000 0.289 166 I C -0.708 175.428 176.117 0.031 0.000 1.010 166 I CA -0.688 60.617 61.300 0.008 0.000 1.098 166 I CB 1.603 39.595 38.000 -0.014 0.000 1.266 166 I HN 0.703 nan 8.210 nan 0.000 0.434 167 D N 5.781 126.196 120.400 0.025 0.000 2.702 167 D HA -0.207 4.433 4.640 0.000 0.000 0.233 167 D C 0.533 176.859 176.300 0.044 0.000 1.164 167 D CA 1.075 55.088 54.000 0.021 0.000 0.638 167 D CB -0.513 40.294 40.800 0.012 0.000 1.041 167 D HN 0.726 nan 8.370 nan 0.000 0.422 168 E N -3.344 116.899 120.200 0.072 0.000 3.916 168 E HA -0.242 4.108 4.350 0.000 0.000 0.331 168 E C 0.515 177.247 176.600 0.220 0.000 0.729 168 E CA 1.647 58.108 56.400 0.102 0.000 1.222 168 E CB -2.294 27.420 29.700 0.024 0.000 1.633 168 E HN 0.702 nan 8.360 nan 0.000 0.437 169 T N -1.059 113.600 114.554 0.175 0.000 2.780 169 T HA 0.468 4.818 4.350 0.000 0.000 0.294 169 T C 0.169 174.943 174.700 0.123 0.000 0.949 169 T CA -0.750 61.451 62.100 0.169 0.000 1.074 169 T CB 0.668 69.582 68.868 0.076 0.000 0.910 169 T HN 0.116 nan 8.240 nan 0.000 0.501 170 F N 3.554 123.477 119.950 -0.044 0.000 2.623 170 F HA 0.375 4.902 4.527 0.000 0.000 0.383 170 F C 0.906 176.517 175.800 -0.313 0.000 1.077 170 F CA 0.261 57.946 58.000 -0.526 0.000 1.268 170 F CB 0.109 38.836 39.000 -0.455 0.000 1.053 170 F HN 0.859 nan 8.300 nan 0.000 0.571 171 A N 6.108 128.099 122.820 -1.382 0.000 2.042 171 A HA 0.476 4.796 4.320 0.000 0.000 0.207 171 A C -0.435 176.563 177.584 -0.975 0.000 1.598 171 A CA 0.781 52.304 52.037 -0.856 0.000 0.818 171 A CB -0.155 18.540 19.000 -0.509 0.000 1.169 171 A HN 0.947 nan 8.150 nan 0.000 0.548 172 F N -2.962 116.249 119.950 -1.232 0.000 2.741 172 F HA 0.742 5.269 4.527 0.000 0.000 0.311 172 F C -0.730 174.835 175.800 -0.392 0.000 1.149 172 F CA -0.984 56.596 58.000 -0.699 0.000 0.930 172 F CB 0.704 39.511 39.000 -0.322 0.000 1.312 172 F HN -0.107 nan 8.300 nan 0.000 0.450 173 S N 0.396 116.174 115.700 0.130 0.000 2.681 173 S HA 0.699 5.169 4.470 0.000 0.000 0.299 173 S C -1.399 173.199 174.600 -0.003 0.000 1.113 173 S CA -0.695 57.524 58.200 0.031 0.000 1.013 173 S CB 1.798 65.048 63.200 0.084 0.000 1.076 173 S HN 0.743 nan 8.310 nan 0.000 0.534 174 Q N 0.696 120.289 119.800 -0.345 0.000 2.309 174 Q HA 0.414 4.754 4.340 0.000 0.000 0.273 174 Q C -1.709 174.009 176.000 -0.470 0.000 1.040 174 Q CA -0.627 54.936 55.803 -0.400 0.000 0.834 174 Q CB 1.342 29.770 28.738 -0.516 0.000 1.345 174 Q HN 0.562 nan 8.270 nan 0.000 0.414 175 R N 1.734 122.079 120.500 -0.259 0.000 2.265 175 R HA 0.615 4.955 4.340 0.000 0.000 0.328 175 R C -0.885 175.307 176.300 -0.180 0.000 0.969 175 R CA -0.212 55.717 56.100 -0.285 0.000 0.832 175 R CB 1.643 31.666 30.300 -0.461 0.000 1.139 175 R HN 0.827 nan 8.270 nan 0.000 0.457 176 S N 0.192 115.920 115.700 0.047 0.000 2.694 176 S HA 0.181 4.652 4.470 0.000 0.000 0.273 176 S C -0.470 174.317 174.600 0.312 0.000 1.180 176 S CA -0.890 57.476 58.200 0.277 0.000 0.864 176 S CB 1.064 64.449 63.200 0.308 0.000 1.198 176 S HN 0.376 nan 8.310 nan 0.000 0.499 177 D N 0.574 121.156 120.400 0.304 0.000 2.355 177 D HA 0.486 5.126 4.640 0.000 0.000 0.218 177 D C 0.936 177.366 176.300 0.218 0.000 1.004 177 D CA 1.829 55.976 54.000 0.246 0.000 0.880 177 D CB 0.281 41.197 40.800 0.192 0.000 0.911 177 D HN 1.003 nan 8.370 nan 0.000 0.528 178 G N -0.596 108.359 108.800 0.259 0.000 2.350 178 G HA2 0.276 4.237 3.960 0.000 0.000 0.282 178 G HA3 0.276 4.237 3.960 0.000 0.000 0.282 178 G C -2.223 172.770 174.900 0.155 0.000 1.314 178 G CA -0.874 44.330 45.100 0.173 0.000 0.915 178 G HN 0.117 nan 8.290 nan 0.000 0.499 179 L N -0.183 121.055 121.223 0.025 0.000 2.493 179 L HA 0.820 5.160 4.340 0.000 0.000 0.265 179 L C -1.008 175.896 176.870 0.058 0.000 0.954 179 L CA -0.663 54.210 54.840 0.055 0.000 0.844 179 L CB 1.802 43.832 42.059 -0.049 0.000 1.302 179 L HN 0.614 nan 8.230 nan 0.000 0.405 180 I N 5.874 126.489 120.570 0.075 0.000 2.321 180 I HA 0.433 4.603 4.170 0.000 0.000 0.291 180 I C -0.589 175.573 176.117 0.076 0.000 0.998 180 I CA -0.341 61.011 61.300 0.087 0.000 1.227 180 I CB 1.398 39.433 38.000 0.059 0.000 1.368 180 I HN 0.452 nan 8.210 nan 0.000 0.466 181 I N 5.432 126.047 120.570 0.075 0.000 2.354 181 I HA 0.285 4.456 4.170 0.000 0.000 0.286 181 I C 0.043 176.199 176.117 0.066 0.000 1.007 181 I CA -0.068 61.275 61.300 0.071 0.000 1.167 181 I CB 1.565 39.605 38.000 0.066 0.000 1.320 181 I HN 0.492 nan 8.210 nan 0.000 0.458 182 S N 4.183 119.919 115.700 0.059 0.000 2.503 182 S HA 0.606 5.076 4.470 0.000 0.000 0.301 182 S C 0.052 174.669 174.600 0.028 0.000 1.087 182 S CA -0.564 57.656 58.200 0.033 0.000 1.042 182 S CB 1.279 64.491 63.200 0.020 0.000 1.043 182 S HN 0.703 nan 8.310 nan 0.000 0.489 183 T N 2.531 117.057 114.554 -0.047 0.000 2.788 183 T HA 0.405 4.755 4.350 0.000 0.000 0.287 183 T C -1.991 172.625 174.700 -0.139 0.000 1.007 183 T CA -1.301 60.701 62.100 -0.164 0.000 1.005 183 T CB 0.185 68.762 68.868 -0.484 0.000 1.012 183 T HN 0.362 nan 8.240 nan 0.000 0.530 184 P HA -0.053 nan 4.420 nan 0.000 0.216 184 P C 1.642 178.836 177.300 -0.176 0.000 1.150 184 P CA 1.136 64.160 63.100 -0.126 0.000 0.837 184 P CB -0.315 31.326 31.700 -0.098 0.000 0.786 185 T N -0.918 113.506 114.554 -0.216 0.000 2.684 185 T HA -0.124 4.226 4.350 0.000 0.000 0.267 185 T C 1.967 176.576 174.700 -0.152 0.000 1.036 185 T CA 1.902 63.900 62.100 -0.170 0.000 1.148 185 T CB -1.298 67.474 68.868 -0.161 0.000 0.863 185 T HN 0.215 nan 8.240 nan 0.000 0.436 186 G N 0.991 109.711 108.800 -0.133 0.000 2.744 186 G HA2 -0.077 3.883 3.960 0.000 0.000 0.211 186 G HA3 -0.077 3.883 3.960 0.000 0.000 0.211 186 G C 1.725 176.575 174.900 -0.084 0.000 1.143 186 G CA 0.911 45.961 45.100 -0.084 0.000 0.788 186 G HN 0.615 nan 8.290 nan 0.000 0.534 187 S N 0.641 116.272 115.700 -0.114 0.000 2.474 187 S HA -0.115 4.355 4.470 0.000 0.000 0.235 187 S C 2.104 176.622 174.600 -0.135 0.000 0.997 187 S CA 1.696 59.840 58.200 -0.093 0.000 0.949 187 S CB -0.524 62.633 63.200 -0.072 0.000 0.766 187 S HN 0.365 nan 8.310 nan 0.000 0.517 188 T N -1.666 112.737 114.554 -0.252 0.000 3.107 188 T HA 0.681 5.031 4.350 0.000 0.000 0.249 188 T C 0.928 175.540 174.700 -0.148 0.000 1.096 188 T CA 0.163 62.065 62.100 -0.330 0.000 1.012 188 T CB 0.120 68.421 68.868 -0.944 0.000 0.977 188 T HN 0.544 nan 8.240 nan 0.000 0.527 189 A N 0.790 123.567 122.820 -0.072 0.000 3.774 189 A HA 0.568 4.888 4.320 0.000 0.000 0.171 189 A C 1.325 178.962 177.584 0.087 0.000 1.655 189 A CA -0.380 51.673 52.037 0.026 0.000 1.543 189 A CB -1.063 17.958 19.000 0.035 0.000 1.659 189 A HN 0.142 nan 8.150 nan 0.000 0.636 190 Y N 0.882 121.164 120.300 -0.030 0.000 2.102 190 Y HA -0.223 4.327 4.550 0.000 0.000 0.280 190 Y C 2.973 178.855 175.900 -0.030 0.000 1.178 190 Y CA 1.987 60.069 58.100 -0.030 0.000 1.146 190 Y CB -0.701 37.738 38.460 -0.035 0.000 0.968 190 Y HN 0.419 nan 8.280 nan 0.000 0.504 191 S N -0.530 115.159 115.700 -0.018 0.000 2.380 191 S HA -0.230 4.240 4.470 0.000 0.000 0.229 191 S C 2.075 176.612 174.600 -0.106 0.000 1.043 191 S CA 1.581 59.722 58.200 -0.098 0.000 1.038 191 S CB -0.743 62.439 63.200 -0.029 0.000 0.872 191 S HN 0.445 nan 8.310 nan 0.000 0.456 192 L N 1.340 122.526 121.223 -0.062 0.000 2.056 192 L HA 0.033 4.373 4.340 0.000 0.000 0.207 192 L C 2.451 179.298 176.870 -0.039 0.000 1.078 192 L CA 2.012 56.831 54.840 -0.035 0.000 0.749 192 L CB -0.994 41.052 42.059 -0.021 0.000 0.901 192 L HN 0.223 nan 8.230 nan 0.000 0.433 193 S N -0.342 115.323 115.700 -0.060 0.000 2.400 193 S HA -0.114 4.356 4.470 0.000 0.000 0.232 193 S C 1.817 176.344 174.600 -0.122 0.000 1.025 193 S CA 1.018 59.181 58.200 -0.062 0.000 0.993 193 S CB -0.478 62.697 63.200 -0.042 0.000 0.808 193 S HN 0.593 nan 8.310 nan 0.000 0.478 194 A N 0.118 122.796 122.820 -0.236 0.000 2.238 194 A HA 0.511 4.831 4.320 0.000 0.000 0.208 194 A C 1.551 179.069 177.584 -0.108 0.000 1.177 194 A CA 0.698 52.583 52.037 -0.253 0.000 0.804 194 A CB -0.661 18.076 19.000 -0.437 0.000 0.823 194 A HN 0.835 nan 8.150 nan 0.000 0.482 195 G N -1.896 106.871 108.800 -0.054 0.000 2.141 195 G HA2 -0.026 3.934 3.960 0.000 0.000 0.231 195 G HA3 -0.026 3.934 3.960 0.000 0.000 0.231 195 G C 0.691 175.589 174.900 -0.004 0.000 0.984 195 G CA 0.183 45.279 45.100 -0.007 0.000 0.660 195 G HN 1.323 nan 8.290 nan 0.000 0.525 196 G N 0.229 109.017 108.800 -0.021 0.000 2.599 196 G HA2 0.654 4.614 3.960 0.000 0.000 0.264 196 G HA3 0.654 4.614 3.960 0.000 0.000 0.264 196 G C -1.373 173.539 174.900 0.021 0.000 1.200 196 G CA -0.276 44.821 45.100 -0.005 0.000 0.896 196 G HN 0.322 nan 8.290 nan 0.000 0.536 197 P HA 0.358 nan 4.420 nan 0.000 0.278 197 P C -0.482 176.851 177.300 0.055 0.000 1.258 197 P CA -0.511 62.624 63.100 0.058 0.000 0.811 197 P CB 1.422 33.156 31.700 0.057 0.000 1.063 198 I N 1.008 121.634 120.570 0.094 0.000 2.395 198 I HA 0.157 4.327 4.170 0.000 0.000 0.289 198 I C 0.077 176.248 176.117 0.090 0.000 1.023 198 I CA -0.516 60.833 61.300 0.081 0.000 1.350 198 I CB 0.416 38.503 38.000 0.145 0.000 1.409 198 I HN 0.081 nan 8.210 nan 0.000 0.507 199 L N 5.908 127.151 121.223 0.033 0.000 2.313 199 L HA 0.347 4.688 4.340 0.000 0.000 0.283 199 L C 0.457 177.293 176.870 -0.057 0.000 1.013 199 L CA -0.396 54.456 54.840 0.019 0.000 0.816 199 L CB 1.694 43.756 42.059 0.005 0.000 1.236 199 L HN 0.640 nan 8.230 nan 0.000 0.419 200 T N 1.071 115.585 114.554 -0.065 0.000 2.934 200 T HA 0.110 4.460 4.350 0.000 0.000 0.306 200 T C -1.803 172.696 174.700 -0.334 0.000 1.042 200 T CA -0.988 60.921 62.100 -0.317 0.000 1.145 200 T CB 0.406 69.177 68.868 -0.162 0.000 0.982 200 T HN 0.447 nan 8.240 nan 0.000 0.544 201 P HA -0.086 nan 4.420 nan 0.000 0.221 201 P C 1.470 178.683 177.300 -0.146 0.000 1.145 201 P CA 1.026 63.934 63.100 -0.321 0.000 0.795 201 P CB -0.060 31.442 31.700 -0.331 0.000 0.775 202 S N -2.319 113.315 115.700 -0.109 0.000 2.517 202 S HA 0.094 4.565 4.470 0.000 0.000 0.214 202 S C 0.747 175.375 174.600 0.047 0.000 0.991 202 S CA -0.335 57.861 58.200 -0.007 0.000 0.906 202 S CB -1.061 62.138 63.200 -0.002 0.000 0.789 202 S HN -0.055 nan 8.310 nan 0.000 0.513 203 L N 3.622 124.864 121.223 0.032 0.000 2.593 203 L HA 0.070 4.410 4.340 0.000 0.000 0.287 203 L C -0.408 176.543 176.870 0.134 0.000 1.243 203 L CA 0.770 55.650 54.840 0.066 0.000 0.890 203 L CB 0.067 42.158 42.059 0.053 0.000 1.134 203 L HN 0.175 nan 8.230 nan 0.000 0.502 204 D N 5.935 126.378 120.400 0.072 0.000 2.713 204 D HA 0.415 5.056 4.640 0.000 0.000 0.229 204 D C -0.255 176.045 176.300 -0.001 0.000 1.136 204 D CA 0.320 54.327 54.000 0.011 0.000 1.010 204 D CB 0.205 40.973 40.800 -0.054 0.000 1.084 204 D HN 0.611 nan 8.370 nan 0.000 0.495 205 A N 1.425 124.311 122.820 0.110 0.000 2.572 205 A HA 0.727 5.047 4.320 0.000 0.000 0.295 205 A C -0.672 177.043 177.584 0.218 0.000 1.072 205 A CA -0.869 51.228 52.037 0.101 0.000 0.691 205 A CB 1.783 20.832 19.000 0.081 0.000 1.291 205 A HN 0.356 nan 8.150 nan 0.000 0.404 206 I N -0.770 119.891 120.570 0.152 0.000 2.785 206 I HA 0.866 5.036 4.170 0.000 0.000 0.302 206 I C -1.044 175.134 176.117 0.102 0.000 1.069 206 I CA -0.439 60.964 61.300 0.173 0.000 1.045 206 I CB 2.575 40.694 38.000 0.198 0.000 1.236 206 I HN 0.485 nan 8.210 nan 0.000 0.429 207 T N 6.080 120.687 114.554 0.087 0.000 2.829 207 T HA 0.616 4.966 4.350 0.000 0.000 0.280 207 T C -0.553 174.191 174.700 0.074 0.000 0.999 207 T CA -0.413 61.727 62.100 0.068 0.000 0.983 207 T CB 1.629 70.526 68.868 0.048 0.000 0.968 207 T HN 0.374 nan 8.240 nan 0.000 0.446 208 L N 3.186 124.459 121.223 0.085 0.000 2.280 208 L HA 0.577 4.918 4.340 0.000 0.000 0.287 208 L C -0.533 176.390 176.870 0.088 0.000 1.023 208 L CA -0.460 54.447 54.840 0.111 0.000 0.819 208 L CB 1.510 43.674 42.059 0.176 0.000 1.212 208 L HN 0.417 nan 8.230 nan 0.000 0.420 209 V N 5.599 125.557 119.914 0.073 0.000 2.407 209 V HA 0.473 4.593 4.120 0.000 0.000 0.291 209 V C -2.095 174.029 176.094 0.051 0.000 1.018 209 V CA -1.520 60.800 62.300 0.034 0.000 0.842 209 V CB 1.809 33.624 31.823 -0.014 0.000 0.996 209 V HN 0.563 nan 8.190 nan 0.000 0.426 210 P HA 0.300 nan 4.420 nan 0.000 0.274 210 P C -0.830 176.489 177.300 0.032 0.000 1.231 210 P CA -0.435 62.733 63.100 0.113 0.000 0.790 210 P CB 0.920 32.687 31.700 0.111 0.000 0.951 211 M N 2.641 122.265 119.600 0.039 0.000 2.060 211 M HA 0.285 4.765 4.480 0.000 0.000 0.342 211 M C -0.564 175.726 176.300 -0.016 0.000 1.031 211 M CA -0.531 54.671 55.300 -0.164 0.000 0.981 211 M CB -0.057 32.440 32.600 -0.171 0.000 1.376 211 M HN 0.137 nan 8.290 nan 0.000 0.397 212 F N 1.826 121.824 119.950 0.080 0.000 2.797 212 F HA -0.148 4.379 4.527 0.000 0.000 0.273 212 F C -2.113 173.772 175.800 0.142 0.000 1.020 212 F CA -0.488 57.559 58.000 0.080 0.000 0.961 212 F CB -2.397 36.645 39.000 0.069 0.000 1.020 212 F HN 0.331 nan 8.300 nan 0.000 0.840 213 P HA 0.114 nan 4.420 nan 0.000 0.275 213 P C 0.823 178.288 177.300 0.275 0.000 1.228 213 P CA 0.041 63.297 63.100 0.261 0.000 0.786 213 P CB 0.777 32.559 31.700 0.138 0.000 0.927 214 H N -0.698 118.407 119.070 0.059 0.000 2.423 214 H HA -0.004 4.552 4.556 0.000 0.000 0.297 214 H C 0.428 175.763 175.328 0.012 0.000 1.075 214 H CA 1.140 57.209 56.048 0.034 0.000 1.342 214 H CB -0.943 28.837 29.762 0.030 0.000 1.395 214 H HN 0.350 nan 8.280 nan 0.000 0.530 215 T N 2.221 116.849 114.554 0.123 0.000 2.752 215 T HA 0.102 4.452 4.350 0.000 0.000 0.295 215 T C 1.536 176.249 174.700 0.020 0.000 0.923 215 T CA -0.146 61.980 62.100 0.044 0.000 1.112 215 T CB 0.500 69.369 68.868 0.002 0.000 0.884 215 T HN 0.213 nan 8.240 nan 0.000 0.525 216 L N 2.615 123.843 121.223 0.008 0.000 2.376 216 L HA -0.032 4.308 4.340 0.000 0.000 0.219 216 L C 2.473 179.334 176.870 -0.014 0.000 1.133 216 L CA 0.648 55.487 54.840 -0.002 0.000 0.816 216 L CB -0.419 41.635 42.059 -0.009 0.000 0.933 216 L HN 0.664 nan 8.230 nan 0.000 0.449 217 S N -0.595 115.090 115.700 -0.025 0.000 2.575 217 S HA 0.268 4.738 4.470 0.000 0.000 0.215 217 S C 1.021 175.579 174.600 -0.069 0.000 0.966 217 S CA -0.152 58.023 58.200 -0.041 0.000 0.911 217 S CB -0.173 63.002 63.200 -0.041 0.000 0.780 217 S HN 0.206 nan 8.310 nan 0.000 0.514 218 A N 2.512 125.287 122.820 -0.075 0.000 2.511 218 A HA 0.568 4.888 4.320 0.000 0.000 0.242 218 A C 0.440 177.972 177.584 -0.086 0.000 1.069 218 A CA -0.126 51.839 52.037 -0.121 0.000 0.763 218 A CB 0.213 19.153 19.000 -0.099 0.000 1.001 218 A HN 0.403 nan 8.150 nan 0.000 0.498 219 R N 1.308 121.740 120.500 -0.114 0.000 2.774 219 R HA 0.509 4.850 4.340 0.000 0.000 0.272 219 R C -3.073 173.187 176.300 -0.066 0.000 1.000 219 R CA -2.106 53.953 56.100 -0.067 0.000 0.906 219 R CB 0.490 30.757 30.300 -0.055 0.000 1.227 219 R HN 0.473 nan 8.270 nan 0.000 0.468 220 P HA 0.091 nan 4.420 nan 0.000 0.266 220 P C -0.775 176.520 177.300 -0.008 0.000 1.195 220 P CA -0.276 62.819 63.100 -0.008 0.000 0.768 220 P CB 0.426 32.129 31.700 0.005 0.000 0.838 221 L N 4.475 125.706 121.223 0.013 0.000 2.362 221 L HA 0.518 4.859 4.340 0.000 0.000 0.275 221 L C -1.256 175.641 176.870 0.045 0.000 0.998 221 L CA -0.589 54.265 54.840 0.023 0.000 0.820 221 L CB 2.097 44.179 42.059 0.039 0.000 1.270 221 L HN 0.068 nan 8.230 nan 0.000 0.415 222 V N 6.384 126.322 119.914 0.039 0.000 2.409 222 V HA 0.535 4.655 4.120 0.000 0.000 0.291 222 V C 0.173 176.292 176.094 0.041 0.000 1.020 222 V CA -0.478 61.849 62.300 0.045 0.000 0.848 222 V CB 1.223 33.072 31.823 0.042 0.000 0.990 222 V HN 0.796 nan 8.190 nan 0.000 0.430 223 I N 1.037 121.634 120.570 0.045 0.000 3.023 223 I HA 0.663 4.833 4.170 0.000 0.000 0.312 223 I C 0.015 176.142 176.117 0.016 0.000 1.056 223 I CA -0.862 60.456 61.300 0.030 0.000 1.033 223 I CB 1.921 39.940 38.000 0.032 0.000 1.233 223 I HN 0.459 nan 8.210 nan 0.000 0.462 224 N N 2.094 120.790 118.700 -0.006 0.000 2.458 224 N HA -0.022 4.719 4.740 0.000 0.000 0.258 224 N C 1.080 176.544 175.510 -0.076 0.000 1.219 224 N CA 0.733 53.762 53.050 -0.036 0.000 0.902 224 N CB 1.273 39.737 38.487 -0.039 0.000 1.076 224 N HN 0.814 nan 8.380 nan 0.000 0.455 225 S N 1.030 116.639 115.700 -0.152 0.000 2.507 225 S HA -0.137 4.333 4.470 0.000 0.000 0.235 225 S C 1.623 176.043 174.600 -0.299 0.000 0.988 225 S CA 1.031 59.037 58.200 -0.323 0.000 0.944 225 S CB -0.301 62.420 63.200 -0.798 0.000 0.762 225 S HN 0.606 nan 8.310 nan 0.000 0.526 226 S N 0.322 115.907 115.700 -0.193 0.000 2.562 226 S HA 0.222 4.692 4.470 0.000 0.000 0.221 226 S C 0.668 175.214 174.600 -0.091 0.000 0.975 226 S CA -0.363 57.753 58.200 -0.140 0.000 0.918 226 S CB -0.325 62.813 63.200 -0.104 0.000 0.772 226 S HN 0.338 nan 8.310 nan 0.000 0.531 227 S N 2.567 118.222 115.700 -0.074 0.000 2.601 227 S HA 0.513 4.983 4.470 0.000 0.000 0.271 227 S C 0.421 175.001 174.600 -0.034 0.000 1.305 227 S CA -0.398 57.778 58.200 -0.040 0.000 1.022 227 S CB 1.220 64.407 63.200 -0.021 0.000 0.940 227 S HN 0.702 nan 8.310 nan 0.000 0.525 228 T N -0.370 114.173 114.554 -0.019 0.000 2.943 228 T HA 0.759 5.109 4.350 0.000 0.000 0.284 228 T C -0.413 174.288 174.700 0.002 0.000 1.015 228 T CA -0.754 61.339 62.100 -0.012 0.000 1.042 228 T CB 0.391 69.249 68.868 -0.016 0.000 1.055 228 T HN 0.422 nan 8.240 nan 0.000 0.500 229 I N 1.161 121.734 120.570 0.005 0.000 2.466 229 I HA 0.504 4.674 4.170 0.000 0.000 0.289 229 I C 0.005 176.126 176.117 0.006 0.000 1.026 229 I CA -0.941 60.366 61.300 0.011 0.000 1.078 229 I CB 2.197 40.207 38.000 0.017 0.000 1.249 229 I HN 0.579 nan 8.210 nan 0.000 0.429 230 R N 6.808 127.320 120.500 0.020 0.000 2.494 230 R HA 0.732 5.072 4.340 0.000 0.000 0.305 230 R C -1.782 174.519 176.300 0.002 0.000 0.959 230 R CA -0.637 55.456 56.100 -0.012 0.000 0.864 230 R CB 1.442 31.699 30.300 -0.072 0.000 1.159 230 R HN 0.611 nan 8.270 nan 0.000 0.446 231 L N 4.358 125.520 121.223 -0.102 0.000 2.313 231 L HA 0.601 4.941 4.340 0.000 0.000 0.283 231 L C -0.051 176.427 176.870 -0.654 0.000 1.013 231 L CA -0.756 53.928 54.840 -0.259 0.000 0.816 231 L CB 1.834 43.779 42.059 -0.189 0.000 1.236 231 L HN 0.524 nan 8.230 nan 0.000 0.419 232 R N 2.387 122.497 120.500 -0.649 0.000 2.670 232 R HA 0.756 5.097 4.340 0.000 0.000 0.289 232 R C -1.582 174.278 176.300 -0.734 0.000 0.965 232 R CA -0.446 55.265 56.100 -0.648 0.000 0.899 232 R CB 1.571 31.778 30.300 -0.156 0.000 1.173 232 R HN 0.383 nan 8.270 nan 0.000 0.456 233 F N -0.032 119.950 119.950 0.054 0.000 2.654 233 F HA 0.429 4.957 4.527 0.000 0.000 0.334 233 F C 0.609 176.373 175.800 -0.060 0.000 1.078 233 F CA -1.003 57.024 58.000 0.044 0.000 0.986 233 F CB 1.339 40.371 39.000 0.055 0.000 1.362 233 F HN 0.349 nan 8.300 nan 0.000 0.498 234 S N -0.706 115.098 115.700 0.175 0.000 2.568 234 S HA 0.130 4.600 4.470 0.000 0.000 0.282 234 S C -0.238 174.393 174.600 0.052 0.000 1.338 234 S CA -0.175 58.045 58.200 0.035 0.000 1.045 234 S CB -0.099 63.145 63.200 0.074 0.000 0.873 234 S HN 0.585 nan 8.310 nan 0.000 0.516 240 L N 1.228 122.323 121.223 -0.213 0.000 2.350 240 L HA 0.510 4.850 4.340 0.000 0.000 0.275 240 L C 0.352 177.021 176.870 -0.334 0.000 1.099 240 L CA 0.076 54.718 54.840 -0.329 0.000 0.808 240 L CB 1.178 42.900 42.059 -0.563 0.000 1.149 240 L HN -0.067 nan 8.230 nan 0.000 0.442 241 E N 3.178 123.124 120.200 -0.424 0.000 2.393 241 E HA 0.548 4.898 4.350 0.000 0.000 0.273 241 E C -1.323 174.993 176.600 -0.474 0.000 0.918 241 E CA -0.874 55.268 56.400 -0.429 0.000 0.773 241 E CB 3.027 32.449 29.700 -0.463 0.000 1.275 241 E HN 0.269 nan 8.360 nan 0.000 0.451 242 I N 1.724 122.132 120.570 -0.271 0.000 2.389 242 I HA 0.264 4.434 4.170 0.000 0.000 0.288 242 I C -0.614 175.470 176.117 -0.055 0.000 0.999 242 I CA -0.448 60.763 61.300 -0.148 0.000 1.129 242 I CB 1.597 39.555 38.000 -0.071 0.000 1.288 242 I HN 0.377 nan 8.210 nan 0.000 0.444 243 S N 5.218 120.945 115.700 0.044 0.000 2.456 243 S HA 0.417 4.887 4.470 0.000 0.000 0.316 243 S C -0.477 174.142 174.600 0.033 0.000 1.089 243 S CA -0.431 57.817 58.200 0.079 0.000 1.101 243 S CB 0.968 64.271 63.200 0.171 0.000 0.995 243 S HN 0.601 nan 8.310 nan 0.000 0.468 244 C N 3.992 123.300 119.300 0.012 0.000 2.281 244 C HA 0.502 4.962 4.460 0.000 0.000 0.325 244 C C 0.791 175.776 174.990 -0.010 0.000 1.282 244 C CA -0.672 58.349 59.018 0.005 0.000 1.640 244 C CB -0.585 27.160 27.740 0.010 0.000 2.288 244 C HN 0.994 nan 8.230 nan 0.000 0.507 245 D N 2.132 122.522 120.400 -0.018 0.000 3.417 245 D HA -0.204 4.436 4.640 0.000 0.000 0.163 245 D C 0.902 177.169 176.300 -0.054 0.000 1.070 245 D CA 1.520 55.501 54.000 -0.033 0.000 1.047 245 D CB -0.905 39.882 40.800 -0.022 0.000 0.514 245 D HN 0.594 nan 8.370 nan 0.000 0.532 246 S N 0.874 116.545 115.700 -0.048 0.000 2.622 246 S HA 0.110 4.580 4.470 0.000 0.000 0.236 246 S C 0.447 175.021 174.600 -0.043 0.000 0.956 246 S CA -0.132 58.033 58.200 -0.057 0.000 0.971 246 S CB 0.132 63.298 63.200 -0.057 0.000 0.782 246 S HN 0.168 nan 8.310 nan 0.000 0.468 247 Q N 1.030 120.812 119.800 -0.029 0.000 2.256 247 Q HA 0.453 4.793 4.340 0.000 0.000 0.232 247 Q C 0.373 176.366 176.000 -0.011 0.000 0.965 247 Q CA -0.621 55.173 55.803 -0.016 0.000 0.908 247 Q CB 0.814 29.549 28.738 -0.006 0.000 1.209 247 Q HN 0.521 nan 8.270 nan 0.000 0.489 248 I N -1.116 119.451 120.570 -0.005 0.000 2.754 248 I HA 0.298 4.468 4.170 0.000 0.000 0.285 248 I C -0.024 176.100 176.117 0.010 0.000 1.166 248 I CA -0.482 60.819 61.300 0.001 0.000 1.417 248 I CB 0.515 38.516 38.000 0.001 0.000 1.382 248 I HN 0.511 nan 8.210 nan 0.000 0.588 249 A N 7.209 130.045 122.820 0.027 0.000 2.511 249 A HA 0.450 4.770 4.320 0.000 0.000 0.242 249 A C -0.170 177.407 177.584 -0.013 0.000 1.069 249 A CA -0.201 51.856 52.037 0.033 0.000 0.763 249 A CB -0.156 18.900 19.000 0.094 0.000 1.001 249 A HN 0.742 nan 8.150 nan 0.000 0.498 250 L N 4.973 126.172 121.223 -0.040 0.000 2.313 250 L HA 0.399 4.739 4.340 0.000 0.000 0.283 250 L C -2.039 174.784 176.870 -0.079 0.000 1.013 250 L CA -2.117 52.696 54.840 -0.045 0.000 0.816 250 L CB 2.010 44.051 42.059 -0.030 0.000 1.236 250 L HN 0.530 nan 8.230 nan 0.000 0.419 251 P HA 0.185 nan 4.420 nan 0.000 0.271 251 P C -0.774 176.473 177.300 -0.088 0.000 1.218 251 P CA 0.004 63.051 63.100 -0.089 0.000 0.780 251 P CB 1.085 32.749 31.700 -0.061 0.000 0.901 252 I N 2.166 122.661 120.570 -0.124 0.000 2.355 252 I HA 0.215 4.385 4.170 0.000 0.000 0.288 252 I C 0.623 176.692 176.117 -0.080 0.000 0.999 252 I CA -0.813 60.424 61.300 -0.104 0.000 1.163 252 I CB 1.331 39.214 38.000 -0.196 0.000 1.316 252 I HN 0.189 nan 8.210 nan 0.000 0.454 253 Q N 4.116 123.900 119.800 -0.026 0.000 2.368 253 Q HA 0.171 4.511 4.340 0.000 0.000 0.237 253 Q C -0.071 175.944 176.000 0.026 0.000 0.987 253 Q CA -0.117 55.682 55.803 -0.008 0.000 0.896 253 Q CB 0.620 29.359 28.738 0.002 0.000 1.241 253 Q HN 0.471 nan 8.270 nan 0.000 0.485 254 E N -0.022 120.198 120.200 0.034 0.000 2.452 254 E HA 0.139 4.489 4.350 0.000 0.000 0.261 254 E C 0.403 177.070 176.600 0.112 0.000 0.987 254 E CA 0.975 57.425 56.400 0.083 0.000 0.926 254 E CB -0.044 29.695 29.700 0.065 0.000 0.934 254 E HN 0.743 nan 8.360 nan 0.000 0.452 255 G N 3.635 112.567 108.800 0.221 0.000 2.217 255 G HA2 -0.283 3.677 3.960 0.000 0.000 0.246 255 G HA3 -0.283 3.677 3.960 0.000 0.000 0.246 255 G C -0.138 174.871 174.900 0.183 0.000 0.990 255 G CA 0.283 45.512 45.100 0.216 0.000 0.627 255 G HN 0.599 nan 8.290 nan 0.000 0.522 256 E N 1.338 121.642 120.200 0.174 0.000 2.283 256 E HA 0.482 4.832 4.350 0.000 0.000 0.278 256 E C -0.814 175.924 176.600 0.229 0.000 1.027 256 E CA -0.641 55.849 56.400 0.151 0.000 0.843 256 E CB 0.933 30.698 29.700 0.108 0.000 1.062 256 E HN 0.244 nan 8.360 nan 0.000 0.401 257 D N 1.082 121.555 120.400 0.123 0.000 2.332 257 D HA 0.323 4.963 4.640 0.000 0.000 0.252 257 D C -0.748 175.610 176.300 0.097 0.000 1.050 257 D CA -0.508 53.521 54.000 0.047 0.000 0.970 257 D CB 1.701 42.459 40.800 -0.070 0.000 1.141 257 D HN 0.014 nan 8.370 nan 0.000 0.485 258 V N 1.795 121.754 119.914 0.075 0.000 2.459 258 V HA 0.371 4.491 4.120 0.000 0.000 0.295 258 V C -0.560 175.539 176.094 0.008 0.000 1.029 258 V CA -0.811 61.536 62.300 0.079 0.000 0.874 258 V CB 1.628 33.545 31.823 0.157 0.000 0.985 258 V HN 0.283 nan 8.190 nan 0.000 0.438 259 L N 6.575 127.801 121.223 0.006 0.000 2.333 259 L HA 0.729 5.070 4.340 0.000 0.000 0.280 259 L C -0.817 176.054 176.870 0.002 0.000 1.004 259 L CA 0.028 54.863 54.840 -0.009 0.000 0.820 259 L CB 1.424 43.471 42.059 -0.020 0.000 1.247 259 L HN 0.546 nan 8.230 nan 0.000 0.416 260 I N 5.338 125.910 120.570 0.003 0.000 2.465 260 I HA 0.671 4.842 4.170 0.000 0.000 0.291 260 I C -0.289 175.831 176.117 0.004 0.000 1.014 260 I CA -0.290 61.017 61.300 0.011 0.000 1.093 260 I CB 1.580 39.595 38.000 0.024 0.000 1.267 260 I HN 0.685 nan 8.210 nan 0.000 0.431 261 R N 3.937 124.437 120.500 -0.000 0.000 2.752 261 R HA 0.606 4.946 4.340 0.000 0.000 0.271 261 R C -0.956 175.334 176.300 -0.017 0.000 1.026 261 R CA -1.145 54.944 56.100 -0.018 0.000 0.901 261 R CB 1.212 31.491 30.300 -0.035 0.000 1.243 261 R HN 0.480 nan 8.270 nan 0.000 0.463 262 R N 1.158 121.625 120.500 -0.055 0.000 2.489 262 R HA 0.170 4.510 4.340 0.000 0.000 0.287 262 R C -0.569 175.674 176.300 -0.095 0.000 1.053 262 R CA -0.284 55.780 56.100 -0.060 0.000 1.036 262 R CB 0.411 30.566 30.300 -0.242 0.000 0.966 262 R HN 0.619 nan 8.270 nan 0.000 0.432 263 C N 3.624 122.847 119.300 -0.127 0.000 2.703 263 C HA 0.002 4.462 4.460 0.000 0.000 0.411 263 C C 1.274 176.070 174.990 -0.324 0.000 1.290 263 C CA -0.551 58.248 59.018 -0.365 0.000 2.054 263 C CB 0.201 27.476 27.740 -0.775 0.000 2.732 263 C HN 0.812 nan 8.230 nan 0.000 0.650 264 D N -0.081 120.116 120.400 -0.338 0.000 2.371 264 D HA 0.031 4.671 4.640 0.000 0.000 0.221 264 D C 0.106 176.367 176.300 -0.066 0.000 0.986 264 D CA 1.142 55.061 54.000 -0.134 0.000 0.899 264 D CB -0.066 40.714 40.800 -0.033 0.000 0.902 264 D HN 0.790 nan 8.370 nan 0.000 0.530 265 Y N -0.646 119.625 120.300 -0.048 0.000 2.602 265 Y HA 0.561 5.111 4.550 0.000 0.000 0.342 265 Y C 0.067 175.909 175.900 -0.097 0.000 1.029 265 Y CA -1.484 56.509 58.100 -0.179 0.000 1.080 265 Y CB 0.863 39.184 38.460 -0.231 0.000 1.284 265 Y HN -0.078 nan 8.280 nan 0.000 0.485 266 H N 1.167 120.384 119.070 0.245 0.000 2.821 266 H HA 0.517 5.073 4.556 0.000 0.000 0.373 266 H C -1.652 173.763 175.328 0.145 0.000 1.165 266 H CA -1.276 54.875 56.048 0.172 0.000 1.154 266 H CB 2.365 32.205 29.762 0.130 0.000 1.765 266 H HN 0.825 nan 8.280 nan 0.000 0.549 267 L N 1.904 123.267 121.223 0.234 0.000 2.360 267 L HA 0.159 4.499 4.340 0.000 0.000 0.276 267 L C -0.496 176.471 176.870 0.163 0.000 1.121 267 L CA 0.041 54.965 54.840 0.140 0.000 0.845 267 L CB -0.035 42.068 42.059 0.072 0.000 1.143 267 L HN 0.598 nan 8.230 nan 0.000 0.452 268 N N 5.169 123.950 118.700 0.135 0.000 2.807 268 N HA 0.258 4.998 4.740 0.000 0.000 0.259 268 N C -0.936 174.568 175.510 -0.010 0.000 1.149 268 N CA -0.510 52.605 53.050 0.108 0.000 1.042 268 N CB 0.338 38.903 38.487 0.131 0.000 1.367 268 N HN 0.409 nan 8.380 nan 0.000 0.516 269 L N 3.229 124.410 121.223 -0.069 0.000 2.349 269 L HA 0.486 4.827 4.340 0.000 0.000 0.275 269 L C -0.232 176.436 176.870 -0.337 0.000 1.115 269 L CA -0.533 54.174 54.840 -0.222 0.000 0.820 269 L CB 0.499 42.408 42.059 -0.249 0.000 1.135 269 L HN 0.402 nan 8.230 nan 0.000 0.445 270 I N 1.042 121.367 120.570 -0.408 0.000 2.603 270 I HA 0.568 4.738 4.170 0.000 0.000 0.300 270 I C -0.908 174.914 176.117 -0.491 0.000 1.017 270 I CA -0.622 60.451 61.300 -0.377 0.000 1.098 270 I CB 1.913 39.702 38.000 -0.352 0.000 1.279 270 I HN 0.460 nan 8.210 nan 0.000 0.437 271 H N 2.825 121.858 119.070 -0.061 0.000 2.679 271 H HA 0.514 5.070 4.556 0.000 0.000 0.367 271 H C -2.618 172.743 175.328 0.055 0.000 1.162 271 H CA -1.977 53.996 56.048 -0.124 0.000 1.181 271 H CB 2.041 31.580 29.762 -0.372 0.000 1.693 271 H HN 0.388 nan 8.280 nan 0.000 0.538 272 P HA -0.018 nan 4.420 nan 0.000 0.268 272 P C 0.940 178.373 177.300 0.223 0.000 1.208 272 P CA -0.352 62.860 63.100 0.188 0.000 0.777 272 P CB 1.216 33.001 31.700 0.141 0.000 0.875 273 K N 1.770 122.277 120.400 0.178 0.000 2.211 273 K HA -0.150 4.171 4.320 0.000 0.000 0.204 273 K C 0.900 177.588 176.600 0.146 0.000 1.047 273 K CA 1.626 58.005 56.287 0.154 0.000 0.935 273 K CB -0.773 31.790 32.500 0.105 0.000 0.728 273 K HN 0.622 nan 8.250 nan 0.000 0.452 274 D N -1.201 119.278 120.400 0.132 0.000 2.319 274 D HA -0.123 4.517 4.640 0.000 0.000 0.230 274 D C 0.385 176.752 176.300 0.112 0.000 1.094 274 D CA -0.520 53.539 54.000 0.099 0.000 0.856 274 D CB -0.930 39.908 40.800 0.064 0.000 0.915 274 D HN 0.107 nan 8.370 nan 0.000 0.517 275 Y N 1.589 121.907 120.300 0.031 0.000 2.610 275 Y HA 0.268 4.818 4.550 0.000 0.000 0.332 275 Y C -0.221 175.668 175.900 -0.019 0.000 1.201 275 Y CA -0.130 57.962 58.100 -0.013 0.000 1.465 275 Y CB 0.746 39.173 38.460 -0.054 0.000 1.283 275 Y HN -0.045 nan 8.280 nan 0.000 0.563 276 S N 6.426 121.700 115.700 -0.710 0.000 2.775 276 S HA 0.124 4.594 4.470 0.000 0.000 0.277 276 S C 0.089 174.232 174.600 -0.761 0.000 1.156 276 S CA -0.779 57.077 58.200 -0.572 0.000 1.081 276 S CB -0.062 63.013 63.200 -0.208 0.000 1.054 276 S HN 0.803 nan 8.310 nan 0.000 0.482 277 Y N 5.824 125.538 120.300 -0.976 0.000 2.114 277 Y HA -0.136 4.414 4.550 0.000 0.000 0.282 277 Y C 1.001 176.643 175.900 -0.431 0.000 1.165 277 Y CA 2.079 59.785 58.100 -0.657 0.000 1.148 277 Y CB -0.378 37.769 38.460 -0.521 0.000 0.972 277 Y HN 0.767 nan 8.280 nan 0.000 0.504 278 F N 0.259 120.033 119.950 -0.294 0.000 2.293 278 F HA -0.121 4.407 4.527 0.000 0.000 0.300 278 F C 2.340 177.978 175.800 -0.270 0.000 1.086 278 F CA 1.626 59.449 58.000 -0.296 0.000 1.375 278 F CB -0.967 37.999 39.000 -0.056 0.000 1.045 278 F HN 0.188 nan 8.300 nan 0.000 0.516 279 N N -0.258 118.383 118.700 -0.098 0.000 2.142 279 N HA -0.158 4.582 4.740 0.000 0.000 0.186 279 N C 1.699 177.084 175.510 -0.209 0.000 1.023 279 N CA 1.992 54.970 53.050 -0.120 0.000 0.852 279 N CB -0.296 38.126 38.487 -0.110 0.000 0.998 279 N HN 0.065 nan 8.380 nan 0.000 0.424 280 T N 0.658 115.027 114.554 -0.308 0.000 2.708 280 T HA -0.119 4.231 4.350 0.000 0.000 0.266 280 T C 1.780 176.212 174.700 -0.447 0.000 1.037 280 T CA 1.094 62.965 62.100 -0.381 0.000 1.146 280 T CB -0.440 68.194 68.868 -0.390 0.000 0.865 280 T HN 0.182 nan 8.240 nan 0.000 0.435 281 L N 1.845 122.791 121.223 -0.462 0.000 2.012 281 L HA -0.132 4.208 4.340 0.000 0.000 0.210 281 L C 2.652 179.230 176.870 -0.487 0.000 1.073 281 L CA 2.291 56.883 54.840 -0.413 0.000 0.748 281 L CB -0.826 40.815 42.059 -0.696 0.000 0.891 281 L HN 0.364 nan 8.230 nan 0.000 0.431 282 S N -2.727 112.768 115.700 -0.341 0.000 2.383 282 S HA -0.164 4.306 4.470 0.000 0.000 0.227 282 S C 1.855 176.361 174.600 -0.158 0.000 1.026 282 S CA 1.382 59.460 58.200 -0.202 0.000 0.981 282 S CB -1.157 62.082 63.200 0.066 0.000 0.818 282 S HN 0.531 nan 8.310 nan 0.000 0.472 283 T N 2.449 116.903 114.554 -0.167 0.000 2.674 283 T HA -0.025 4.325 4.350 0.000 0.000 0.265 283 T C 1.812 176.413 174.700 -0.165 0.000 1.039 283 T CA 1.552 63.568 62.100 -0.141 0.000 1.150 283 T CB -0.304 68.475 68.868 -0.148 0.000 0.864 283 T HN 0.478 nan 8.240 nan 0.000 0.427 284 K N 0.643 120.898 120.400 -0.242 0.000 2.097 284 K HA 0.063 4.383 4.320 0.000 0.000 0.206 284 K C 1.958 178.474 176.600 -0.140 0.000 1.049 284 K CA 0.995 57.157 56.287 -0.207 0.000 0.933 284 K CB -0.200 32.118 32.500 -0.303 0.000 0.717 284 K HN 0.321 nan 8.250 nan 0.000 0.442 285 L N -0.517 120.566 121.223 -0.233 0.000 2.592 285 L HA 0.159 4.499 4.340 0.000 0.000 0.227 285 L C 0.885 177.746 176.870 -0.014 0.000 1.127 285 L CA 0.196 54.914 54.840 -0.203 0.000 0.884 285 L CB 0.059 41.791 42.059 -0.544 0.000 1.065 285 L HN 0.376 nan 8.230 nan 0.000 0.457 286 G N -0.707 108.091 108.800 -0.003 0.000 2.198 286 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 286 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 286 G C -0.339 174.727 174.900 0.277 0.000 1.042 286 G CA -0.449 44.716 45.100 0.108 0.000 0.791 286 G HN 0.157 nan 8.290 nan 0.000 0.502 287 W N 0.872 122.168 121.300 -0.007 0.000 2.237 287 W HA 0.661 5.321 4.660 0.000 0.000 0.335 287 W C 0.980 177.483 176.519 -0.027 0.000 1.230 287 W CA -0.886 56.453 57.345 -0.010 0.000 1.253 287 W CB 0.526 29.988 29.460 0.004 0.000 1.129 287 W HN 0.204 nan 8.180 nan 0.000 0.590 288 S N 3.072 118.864 115.700 0.154 0.000 2.572 288 S HA 0.208 4.679 4.470 0.000 0.000 0.279 288 S C 0.634 175.254 174.600 0.033 0.000 1.341 288 S CA -0.628 57.599 58.200 0.046 0.000 1.043 288 S CB 0.953 64.137 63.200 -0.026 0.000 0.887 288 S HN 0.170 nan 8.310 nan 0.000 0.516 289 K N 1.537 121.931 120.400 -0.009 0.000 2.720 289 K HA 0.362 4.682 4.320 0.000 0.000 0.281 289 K C 0.092 176.638 176.600 -0.090 0.000 1.019 289 K CA -0.790 55.480 56.287 -0.028 0.000 1.088 289 K CB 0.244 32.729 32.500 -0.024 0.000 1.449 289 K HN 0.444 nan 8.250 nan 0.000 0.542 290 K N 1.109 121.453 120.400 -0.094 0.000 2.485 290 K HA -0.015 4.305 4.320 0.000 0.000 0.277 290 K C 1.155 177.614 176.600 -0.235 0.000 0.990 290 K CA 0.203 56.400 56.287 -0.150 0.000 0.994 290 K CB 0.275 32.721 32.500 -0.089 0.000 0.906 290 K HN 0.327 nan 8.250 nan 0.000 0.488 291 L N 1.947 122.894 121.223 -0.461 0.000 2.445 291 L HA 0.182 4.522 4.340 0.000 0.000 0.207 291 L C 0.269 176.887 176.870 -0.419 0.000 1.053 291 L CA 0.125 54.603 54.840 -0.604 0.000 0.841 291 L CB 0.107 41.496 42.059 -1.117 0.000 1.074 291 L HN 0.442 nan 8.230 nan 0.000 0.479 292 F N 0.000 119.945 119.950 -0.008 0.000 2.286 292 F HA 0.000 4.527 4.527 0.000 0.000 0.279 292 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 292 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 292 F HN 0.000 nan 8.300 nan 0.000 0.574