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 1r7v_1_A DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QPKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVXXXXXXX XXXXXXXXXX XXXCERRFLS EVDYLVCVDV DATA SEQUENCE DMEFRDHVGV EILTPLFGTL HPGFYGSSRE AFTYERRPQS QAYIPKDEGD DATA SEQUENCE FYYLGGFFGG SVQEVQRLTR ACHQAMMVDQ ANGIEAVWHD ESHLNKYLLR DATA SEQUENCE HKPTKVLSPE YLWDQQLLGW PAVLRKLRFT AVP 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 63 M HA 0.000 nan 4.480 nan 0.000 0.227 63 M C 0.000 176.291 176.300 -0.015 0.000 1.140 63 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 63 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 64 V N 2.633 122.539 119.914 -0.013 0.000 2.732 64 V HA 0.481 4.602 4.120 0.000 0.000 0.297 64 V C 0.471 176.563 176.094 -0.004 0.000 1.060 64 V CA -0.214 62.083 62.300 -0.005 0.000 1.038 64 V CB 1.138 32.960 31.823 -0.001 0.000 1.003 64 V HN 0.581 nan 8.190 nan 0.000 0.481 65 S N 5.017 120.718 115.700 0.003 0.000 2.572 65 S HA 0.444 4.914 4.470 0.000 0.000 0.279 65 S C -0.357 174.251 174.600 0.014 0.000 1.341 65 S CA -0.628 57.577 58.200 0.008 0.000 1.043 65 S CB 0.239 63.446 63.200 0.011 0.000 0.887 65 S HN 0.465 nan 8.310 nan 0.000 0.516 66 L N 2.951 124.187 121.223 0.021 0.000 2.436 66 L HA 0.433 4.773 4.340 0.000 0.000 0.265 66 L C -1.353 175.539 176.870 0.037 0.000 1.168 66 L CA -1.763 53.097 54.840 0.033 0.000 0.815 66 L CB 0.040 42.127 42.059 0.047 0.000 1.109 66 L HN 0.641 nan 8.230 nan 0.000 0.462 67 P HA 0.162 nan 4.420 nan 0.000 0.278 67 P C -0.890 176.438 177.300 0.048 0.000 1.266 67 P CA -0.907 62.215 63.100 0.037 0.000 0.807 67 P CB 0.702 32.422 31.700 0.033 0.000 1.094 68 R N 1.173 121.694 120.500 0.034 0.000 2.537 68 R HA 0.177 4.517 4.340 0.000 0.000 0.281 68 R C -0.513 175.817 176.300 0.050 0.000 0.988 68 R CA 0.641 56.759 56.100 0.029 0.000 1.077 68 R CB -0.178 30.130 30.300 0.012 0.000 0.932 68 R HN 0.470 nan 8.270 nan 0.000 0.409 69 M N 4.427 124.063 119.600 0.060 0.000 2.324 69 M HA 0.282 4.762 4.480 0.000 0.000 0.288 69 M C -1.383 174.914 176.300 -0.005 0.000 1.097 69 M CA -0.984 54.389 55.300 0.121 0.000 0.928 69 M CB 2.629 35.412 32.600 0.305 0.000 1.648 69 M HN 0.270 nan 8.290 nan 0.000 0.460 70 V N 3.893 123.815 119.914 0.013 0.000 2.459 70 V HA 0.726 4.846 4.120 0.000 0.000 0.295 70 V C -1.196 174.898 176.094 0.001 0.000 1.029 70 V CA -0.436 61.791 62.300 -0.123 0.000 0.874 70 V CB 1.315 33.104 31.823 -0.057 0.000 0.985 70 V HN 0.846 nan 8.190 nan 0.000 0.438 71 Y N 3.114 123.417 120.300 0.004 0.000 2.702 71 Y HA 0.708 5.258 4.550 0.000 0.000 0.336 71 Y C -3.088 172.811 175.900 -0.000 0.000 1.203 71 Y CA -3.023 55.078 58.100 0.001 0.000 1.072 71 Y CB -0.058 38.405 38.460 0.006 0.000 1.327 71 Y HN 0.443 nan 8.280 nan 0.000 0.456 72 P HA 0.040 nan 4.420 nan 0.000 0.262 72 P C -0.891 176.516 177.300 0.178 0.000 1.182 72 P CA 0.009 63.189 63.100 0.134 0.000 0.761 72 P CB 0.558 32.319 31.700 0.102 0.000 0.795 73 Q N 5.379 125.219 119.800 0.067 0.000 2.297 73 Q HA 0.144 4.485 4.340 0.000 0.000 0.267 73 Q C -1.878 174.172 176.000 0.083 0.000 1.006 73 Q CA -1.687 54.154 55.803 0.065 0.000 0.896 73 Q CB 0.287 29.030 28.738 0.008 0.000 1.186 73 Q HN 0.326 nan 8.270 nan 0.000 0.392 74 P HA 0.015 nan 4.420 nan 0.000 0.268 74 P C -1.472 175.855 177.300 0.046 0.000 1.204 74 P CA 0.258 63.403 63.100 0.075 0.000 0.768 74 P CB 0.503 32.253 31.700 0.083 0.000 0.842 75 K N 2.208 122.627 120.400 0.032 0.000 2.264 75 K HA 0.225 4.545 4.320 0.000 0.000 0.277 75 K C 1.230 177.840 176.600 0.018 0.000 1.067 75 K CA -0.756 55.543 56.287 0.020 0.000 0.900 75 K CB 1.204 33.712 32.500 0.012 0.000 1.124 75 K HN 0.050 nan 8.250 nan 0.000 0.469 76 V N 3.078 123.003 119.914 0.018 0.000 2.332 76 V HA -0.226 3.894 4.120 0.000 0.000 0.248 76 V C 1.498 177.599 176.094 0.011 0.000 1.055 76 V CA 1.644 63.954 62.300 0.017 0.000 1.038 76 V CB -0.401 31.431 31.823 0.016 0.000 0.651 76 V HN 0.707 nan 8.190 nan 0.000 0.450 77 L N -0.504 120.724 121.223 0.008 0.000 2.653 77 L HA 0.180 4.520 4.340 0.000 0.000 0.231 77 L C 0.188 177.059 176.870 0.001 0.000 1.153 77 L CA 0.245 55.088 54.840 0.005 0.000 0.933 77 L CB -0.037 42.024 42.059 0.004 0.000 1.175 77 L HN 0.224 nan 8.230 nan 0.000 0.473 78 T N 0.425 114.980 114.554 0.002 0.000 3.009 78 T HA 0.323 4.674 4.350 0.000 0.000 0.346 78 T C -2.385 172.312 174.700 -0.004 0.000 1.092 78 T CA -1.106 60.992 62.100 -0.003 0.000 1.080 78 T CB 1.583 70.450 68.868 -0.002 0.000 1.037 78 T HN -0.163 nan 8.240 nan 0.000 0.487 79 P HA 0.167 nan 4.420 nan 0.000 0.268 79 P C 0.568 177.856 177.300 -0.020 0.000 1.208 79 P CA -0.386 62.707 63.100 -0.013 0.000 0.777 79 P CB 0.597 32.285 31.700 -0.020 0.000 0.875 80 C N 1.704 120.993 119.300 -0.019 0.000 2.508 80 C HA 0.026 4.486 4.460 0.000 0.000 0.280 80 C C 1.056 176.016 174.990 -0.050 0.000 1.262 80 C CA 0.765 59.766 59.018 -0.028 0.000 1.706 80 C CB -0.709 27.020 27.740 -0.018 0.000 2.078 80 C HN 0.479 nan 8.230 nan 0.000 0.480 81 R N 0.612 121.073 120.500 -0.066 0.000 2.562 81 R HA 0.320 4.660 4.340 0.000 0.000 0.298 81 R C -0.083 176.147 176.300 -0.116 0.000 0.961 81 R CA -0.182 55.848 56.100 -0.118 0.000 0.881 81 R CB 1.019 31.202 30.300 -0.195 0.000 1.159 81 R HN 0.417 nan 8.270 nan 0.000 0.450 82 K N 0.515 120.845 120.400 -0.116 0.000 2.438 82 K HA 0.031 4.351 4.320 0.000 0.000 0.206 82 K C 0.263 176.797 176.600 -0.109 0.000 1.081 82 K CA 0.152 56.384 56.287 -0.091 0.000 1.053 82 K CB 0.789 33.252 32.500 -0.061 0.000 0.908 82 K HN 0.501 nan 8.250 nan 0.000 0.556 83 D N 0.581 120.884 120.400 -0.162 0.000 2.367 83 D HA -0.033 4.608 4.640 0.000 0.000 0.207 83 D C 0.744 176.904 176.300 -0.233 0.000 1.034 83 D CA 0.191 54.091 54.000 -0.167 0.000 0.861 83 D CB 0.192 40.892 40.800 -0.166 0.000 0.943 83 D HN 0.014 nan 8.370 nan 0.000 0.515 84 V N -2.559 117.143 119.914 -0.352 0.000 3.130 84 V HA 0.516 4.636 4.120 0.000 0.000 0.310 84 V C -0.793 175.163 176.094 -0.231 0.000 1.158 84 V CA -1.533 60.512 62.300 -0.425 0.000 1.029 84 V CB 2.121 33.209 31.823 -1.225 0.000 1.057 84 V HN -0.039 nan 8.190 nan 0.000 0.436 85 L N 3.328 124.545 121.223 -0.010 0.000 2.369 85 L HA 0.477 4.818 4.340 0.000 0.000 0.279 85 L C 0.889 177.881 176.870 0.204 0.000 1.108 85 L CA 0.682 55.589 54.840 0.112 0.000 0.852 85 L CB 1.316 43.505 42.059 0.217 0.000 1.169 85 L HN 0.890 nan 8.230 nan 0.000 0.452 86 V N 3.698 123.687 119.914 0.125 0.000 3.444 86 V HA 0.397 4.517 4.120 0.000 0.000 0.308 86 V C 0.136 176.302 176.094 0.120 0.000 1.371 86 V CA 0.153 62.576 62.300 0.204 0.000 1.141 86 V CB 0.234 32.139 31.823 0.138 0.000 1.037 86 V HN 0.490 nan 8.190 nan 0.000 0.433 87 V N 0.955 120.908 119.914 0.065 0.000 2.852 87 V HA 0.604 4.724 4.120 0.000 0.000 0.300 87 V C 0.096 176.146 176.094 -0.074 0.000 1.205 87 V CA 0.465 62.755 62.300 -0.017 0.000 0.940 87 V CB 2.334 34.151 31.823 -0.009 0.000 1.047 87 V HN 0.691 nan 8.190 nan 0.000 0.429 88 T N 3.885 118.289 114.554 -0.251 0.000 2.816 88 T HA 0.463 4.813 4.350 0.000 0.000 0.282 88 T C -1.868 172.611 174.700 -0.368 0.000 0.993 88 T CA -1.093 60.739 62.100 -0.446 0.000 0.994 88 T CB 1.309 69.409 68.868 -1.280 0.000 1.025 88 T HN 0.524 nan 8.240 nan 0.000 0.529 89 P HA 0.055 nan 4.420 nan 0.000 0.225 89 P C 0.292 177.691 177.300 0.164 0.000 1.148 89 P CA 0.729 63.851 63.100 0.036 0.000 0.779 89 P CB -0.172 31.634 31.700 0.177 0.000 0.780 90 W N -1.888 119.480 121.300 0.113 0.000 3.067 90 W HA 0.509 5.169 4.660 0.000 0.000 0.417 90 W C -0.271 176.299 176.519 0.084 0.000 1.029 90 W CA -0.571 56.826 57.345 0.087 0.000 1.992 90 W CB -0.932 28.579 29.460 0.084 0.000 1.122 90 W HN -0.322 nan 8.180 nan 0.000 0.681 91 L N 0.497 121.702 121.223 -0.030 0.000 4.040 91 L HA -0.268 4.073 4.340 0.000 0.000 0.410 91 L C 0.609 177.457 176.870 -0.037 0.000 1.187 91 L CA 0.633 55.460 54.840 -0.021 0.000 0.956 91 L CB -2.143 39.954 42.059 0.062 0.000 2.022 91 L HN 0.413 nan 8.230 nan 0.000 0.897 92 A N 0.688 123.396 122.820 -0.186 0.000 2.274 92 A HA 0.743 5.063 4.320 0.000 0.000 0.309 92 A C -1.793 175.725 177.584 -0.111 0.000 1.226 92 A CA -1.274 50.719 52.037 -0.073 0.000 0.853 92 A CB 0.555 19.562 19.000 0.011 0.000 1.146 92 A HN 0.090 nan 8.150 nan 0.000 0.518 93 P HA 0.198 nan 4.420 nan 0.000 0.269 93 P C -0.741 176.520 177.300 -0.066 0.000 1.215 93 P CA 0.237 63.317 63.100 -0.032 0.000 0.780 93 P CB 0.745 32.444 31.700 -0.003 0.000 0.898 94 I N 1.930 122.488 120.570 -0.020 0.000 2.354 94 I HA 0.132 4.302 4.170 0.000 0.000 0.286 94 I C 0.157 176.250 176.117 -0.039 0.000 1.007 94 I CA -1.154 60.099 61.300 -0.078 0.000 1.167 94 I CB 1.584 39.604 38.000 0.033 0.000 1.320 94 I HN -0.002 nan 8.210 nan 0.000 0.458 95 V N 6.209 125.997 119.914 -0.210 0.000 2.403 95 V HA 0.003 4.123 4.120 0.000 0.000 0.265 95 V C -0.544 175.510 176.094 -0.067 0.000 1.034 95 V CA 0.098 62.331 62.300 -0.111 0.000 1.036 95 V CB -0.967 30.664 31.823 -0.320 0.000 1.032 95 V HN 0.555 nan 8.190 nan 0.000 0.478 96 W N 2.079 123.487 121.300 0.180 0.000 2.781 96 W HA 0.565 5.225 4.660 0.001 0.000 0.345 96 W C 0.201 176.806 176.519 0.144 0.000 1.085 96 W CA -1.028 56.403 57.345 0.143 0.000 1.198 96 W CB 1.132 30.618 29.460 0.043 0.000 1.423 96 W HN 0.430 nan 8.180 nan 0.000 0.532 97 E N 0.864 121.254 120.200 0.317 0.000 2.480 97 E HA 0.351 4.701 4.350 0.000 0.000 0.258 97 E C 1.023 177.592 176.600 -0.052 0.000 0.984 97 E CA 1.879 58.301 56.400 0.038 0.000 0.930 97 E CB 0.301 30.021 29.700 0.034 0.000 0.936 97 E HN 0.683 nan 8.360 nan 0.000 0.466 98 G N 2.895 111.534 108.800 -0.268 0.000 2.195 98 G HA2 -0.306 3.654 3.960 0.000 0.000 0.224 98 G HA3 -0.306 3.654 3.960 0.000 0.000 0.224 98 G C 0.918 175.739 174.900 -0.131 0.000 0.990 98 G CA 0.689 45.677 45.100 -0.186 0.000 0.639 98 G HN 0.825 nan 8.290 nan 0.000 0.514 99 T N -1.390 113.120 114.554 -0.073 0.000 3.057 99 T HA 0.563 4.914 4.350 0.000 0.000 0.254 99 T C 0.670 175.446 174.700 0.126 0.000 1.094 99 T CA 0.947 63.097 62.100 0.083 0.000 1.088 99 T CB -0.116 68.900 68.868 0.247 0.000 0.934 99 T HN 1.361 nan 8.240 nan 0.000 0.497 100 F N -0.257 119.699 119.950 0.011 0.000 2.588 100 F HA 0.701 5.229 4.527 0.001 0.000 0.314 100 F C -0.884 174.885 175.800 -0.052 0.000 1.069 100 F CA -1.895 56.093 58.000 -0.021 0.000 0.931 100 F CB 1.115 40.105 39.000 -0.016 0.000 1.260 100 F HN -0.210 nan 8.300 nan 0.000 0.465 101 N N 2.878 121.642 118.700 0.107 0.000 2.527 101 N HA 0.149 4.890 4.740 0.000 0.000 0.236 101 N C 0.484 176.057 175.510 0.105 0.000 0.999 101 N CA -0.274 52.761 53.050 -0.025 0.000 0.935 101 N CB 1.170 39.539 38.487 -0.197 0.000 1.132 101 N HN 0.920 nan 8.380 nan 0.000 0.511 102 I N 3.305 123.980 120.570 0.174 0.000 2.335 102 I HA -0.226 3.944 4.170 0.000 0.000 0.251 102 I C 1.321 177.487 176.117 0.081 0.000 1.129 102 I CA 1.426 62.836 61.300 0.184 0.000 1.402 102 I CB 0.028 38.087 38.000 0.098 0.000 1.069 102 I HN 0.496 nan 8.210 nan 0.000 0.424 103 D N 0.274 120.686 120.400 0.020 0.000 2.117 103 D HA -0.173 4.468 4.640 0.000 0.000 0.197 103 D C 2.336 178.643 176.300 0.013 0.000 0.987 103 D CA 1.680 55.688 54.000 0.013 0.000 0.829 103 D CB -0.164 40.633 40.800 -0.005 0.000 0.961 103 D HN 0.405 nan 8.370 nan 0.000 0.460 104 I N 0.719 121.260 120.570 -0.048 0.000 2.163 104 I HA -0.216 3.954 4.170 0.000 0.000 0.240 104 I C 2.542 178.689 176.117 0.050 0.000 1.081 104 I CA 0.645 61.920 61.300 -0.042 0.000 1.353 104 I CB -0.229 37.683 38.000 -0.147 0.000 1.054 104 I HN -0.047 nan 8.210 nan 0.000 0.407 105 L N 0.516 121.791 121.223 0.086 0.000 2.042 105 L HA -0.247 4.093 4.340 0.000 0.000 0.210 105 L C 2.401 179.434 176.870 0.271 0.000 1.076 105 L CA 1.332 56.280 54.840 0.180 0.000 0.749 105 L CB -0.888 41.235 42.059 0.107 0.000 0.893 105 L HN 0.357 nan 8.230 nan 0.000 0.432 106 N N -0.225 118.595 118.700 0.201 0.000 2.069 106 N HA -0.192 4.548 4.740 0.000 0.000 0.191 106 N C 1.793 177.462 175.510 0.265 0.000 1.031 106 N CA 1.157 54.379 53.050 0.287 0.000 0.852 106 N CB -0.204 38.399 38.487 0.193 0.000 1.018 106 N HN 0.290 nan 8.380 nan 0.000 0.423 107 E N 1.482 121.773 120.200 0.151 0.000 2.033 107 E HA -0.197 4.154 4.350 0.000 0.000 0.199 107 E C 1.985 178.642 176.600 0.094 0.000 1.011 107 E CA 1.112 57.573 56.400 0.102 0.000 0.815 107 E CB -0.334 29.407 29.700 0.068 0.000 0.755 107 E HN 0.511 nan 8.360 nan 0.000 0.451 108 Q N -0.724 119.118 119.800 0.071 0.000 2.077 108 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 108 Q C 2.225 178.154 176.000 -0.117 0.000 0.989 108 Q CA 1.631 57.402 55.803 -0.053 0.000 0.853 108 Q CB -0.304 28.352 28.738 -0.137 0.000 0.907 108 Q HN 0.258 nan 8.270 nan 0.000 0.418 109 F N 0.055 120.027 119.950 0.036 0.000 2.259 109 F HA -0.068 4.459 4.527 0.000 0.000 0.298 109 F C 2.418 178.288 175.800 0.116 0.000 1.088 109 F CA 0.621 58.645 58.000 0.039 0.000 1.358 109 F CB 0.057 39.002 39.000 -0.091 0.000 1.040 109 F HN -0.067 nan 8.300 nan 0.000 0.505 110 R N 0.433 121.117 120.500 0.307 0.000 2.075 110 R HA -0.034 4.307 4.340 0.000 0.000 0.232 110 R C 2.264 178.630 176.300 0.109 0.000 1.126 110 R CA 0.891 57.111 56.100 0.200 0.000 0.963 110 R CB -1.157 29.206 30.300 0.103 0.000 0.858 110 R HN 0.332 nan 8.270 nan 0.000 0.435 111 L N 1.116 122.382 121.223 0.072 0.000 2.189 111 L HA -0.191 4.149 4.340 0.000 0.000 0.214 111 L C 1.818 178.705 176.870 0.029 0.000 1.097 111 L CA 1.214 56.074 54.840 0.034 0.000 0.764 111 L CB -0.261 41.805 42.059 0.010 0.000 0.900 111 L HN 0.122 nan 8.230 nan 0.000 0.436 112 Q N -0.565 119.257 119.800 0.038 0.000 2.319 112 Q HA -0.000 4.340 4.340 0.000 0.000 0.202 112 Q C 0.286 176.336 176.000 0.083 0.000 0.896 112 Q CA -0.042 55.784 55.803 0.039 0.000 0.942 112 Q CB -0.043 28.701 28.738 0.009 0.000 1.083 112 Q HN 0.396 nan 8.270 nan 0.000 0.510 113 N N 1.247 120.009 118.700 0.102 0.000 2.716 113 N HA -0.143 4.597 4.740 0.000 0.000 0.250 113 N C -1.151 174.444 175.510 0.141 0.000 1.033 113 N CA 0.822 53.937 53.050 0.108 0.000 0.727 113 N CB -1.136 37.393 38.487 0.070 0.000 0.950 113 N HN 0.043 nan 8.380 nan 0.000 0.541 114 T N 1.080 115.758 114.554 0.206 0.000 2.934 114 T HA 0.116 4.467 4.350 0.000 0.000 0.306 114 T C 0.374 175.195 174.700 0.202 0.000 1.042 114 T CA 0.576 62.828 62.100 0.253 0.000 1.145 114 T CB 0.496 69.594 68.868 0.383 0.000 0.982 114 T HN 0.253 nan 8.240 nan 0.000 0.544 115 T N 4.220 118.893 114.554 0.198 0.000 2.786 115 T HA 0.525 4.876 4.350 0.000 0.000 0.283 115 T C -0.165 174.654 174.700 0.198 0.000 0.992 115 T CA -0.557 61.642 62.100 0.165 0.000 0.954 115 T CB 0.487 69.446 68.868 0.152 0.000 0.934 115 T HN 0.289 nan 8.240 nan 0.000 0.440 116 I N 2.717 123.373 120.570 0.143 0.000 2.354 116 I HA 0.536 4.706 4.170 0.000 0.000 0.292 116 I C 0.878 177.111 176.117 0.193 0.000 0.989 116 I CA -0.299 61.096 61.300 0.158 0.000 1.188 116 I CB 1.480 39.490 38.000 0.016 0.000 1.342 116 I HN 0.700 nan 8.210 nan 0.000 0.457 117 G N 5.905 114.840 108.800 0.225 0.000 2.343 117 G HA2 0.593 4.553 3.960 0.000 0.000 0.319 117 G HA3 0.593 4.553 3.960 0.000 0.000 0.319 117 G C -1.330 173.698 174.900 0.214 0.000 1.126 117 G CA -0.391 44.882 45.100 0.287 0.000 0.889 117 G HN 0.458 nan 8.290 nan 0.000 0.457 118 L N 3.082 124.436 121.223 0.218 0.000 2.316 118 L HA 0.616 4.956 4.340 0.000 0.000 0.280 118 L C 0.555 177.574 176.870 0.248 0.000 1.006 118 L CA -0.515 54.402 54.840 0.129 0.000 0.836 118 L CB 1.601 43.624 42.059 -0.060 0.000 1.221 118 L HN 0.591 nan 8.230 nan 0.000 0.418 119 T N 2.818 117.474 114.554 0.170 0.000 2.867 119 T HA 0.816 5.166 4.350 0.000 0.000 0.282 119 T C -0.333 174.479 174.700 0.188 0.000 1.000 119 T CA -0.330 61.927 62.100 0.262 0.000 1.042 119 T CB 1.505 70.530 68.868 0.261 0.000 0.973 119 T HN 0.812 nan 8.240 nan 0.000 0.465 120 V N -0.116 119.916 119.914 0.197 0.000 3.012 120 V HA 0.803 4.923 4.120 0.000 0.000 0.307 120 V C -1.660 174.517 176.094 0.139 0.000 1.166 120 V CA -1.384 60.968 62.300 0.087 0.000 0.974 120 V CB 1.646 33.314 31.823 -0.258 0.000 1.040 120 V HN 0.820 nan 8.190 nan 0.000 0.428 121 F N 2.610 122.557 119.950 -0.006 0.000 2.382 121 F HA 0.838 5.366 4.527 0.001 0.000 0.361 121 F C 0.634 176.415 175.800 -0.031 0.000 1.109 121 F CA -0.454 57.572 58.000 0.043 0.000 1.031 121 F CB 1.908 40.898 39.000 -0.017 0.000 1.234 121 F HN 0.887 nan 8.300 nan 0.000 0.445 122 A N 5.359 128.249 122.820 0.117 0.000 2.511 122 A HA 0.723 5.043 4.320 0.000 0.000 0.340 122 A C -0.718 176.975 177.584 0.182 0.000 1.396 122 A CA -0.362 51.755 52.037 0.132 0.000 0.887 122 A CB -0.460 18.597 19.000 0.095 0.000 1.145 122 A HN 0.515 nan 8.150 nan 0.000 0.497 123 I N 1.730 122.440 120.570 0.234 0.000 2.525 123 I HA 0.432 4.602 4.170 0.000 0.000 0.301 123 I C 0.767 177.048 176.117 0.273 0.000 0.992 123 I CA 0.111 61.545 61.300 0.223 0.000 1.162 123 I CB 1.403 39.520 38.000 0.196 0.000 1.332 123 I HN 0.906 nan 8.210 nan 0.000 0.458 124 K N 3.033 123.535 120.400 0.170 0.000 1.791 124 K HA -0.258 4.062 4.320 0.000 0.000 0.140 124 K C 0.919 177.573 176.600 0.090 0.000 1.312 124 K CA 1.687 58.046 56.287 0.118 0.000 0.382 124 K CB -0.871 31.699 32.500 0.117 0.000 0.635 124 K HN 0.682 nan 8.250 nan 0.000 0.838 125 K N 1.565 121.972 120.400 0.011 0.000 2.515 125 K HA -0.099 4.222 4.320 0.000 0.000 0.196 125 K C 1.680 178.257 176.600 -0.038 0.000 1.038 125 K CA 1.755 57.999 56.287 -0.072 0.000 0.967 125 K CB -0.218 32.186 32.500 -0.159 0.000 0.780 125 K HN 0.534 nan 8.250 nan 0.000 0.483 126 Y N 1.672 122.102 120.300 0.216 0.000 2.561 126 Y HA -0.096 4.454 4.550 0.000 0.000 0.291 126 Y C 2.310 178.397 175.900 0.311 0.000 1.141 126 Y CA 0.502 58.830 58.100 0.379 0.000 1.303 126 Y CB -0.099 38.478 38.460 0.195 0.000 1.015 126 Y HN -0.018 nan 8.280 nan 0.000 0.547 127 V N -2.213 117.857 119.914 0.261 0.000 2.828 127 V HA -0.220 3.901 4.120 0.000 0.000 0.260 127 V C 2.085 178.238 176.094 0.099 0.000 1.101 127 V CA 1.566 63.958 62.300 0.153 0.000 1.123 127 V CB -1.145 30.728 31.823 0.083 0.000 0.704 127 V HN 0.293 nan 8.190 nan 0.000 0.493 128 A N -0.076 122.759 122.820 0.026 0.000 2.066 128 A HA 0.104 4.424 4.320 0.000 0.000 0.218 128 A C 1.763 179.224 177.584 -0.205 0.000 1.157 128 A CA 1.502 53.439 52.037 -0.166 0.000 0.670 128 A CB -0.759 18.021 19.000 -0.365 0.000 0.804 128 A HN 0.626 nan 8.150 nan 0.000 0.453 129 F N -0.434 119.561 119.950 0.074 0.000 2.789 129 F HA 0.185 4.712 4.527 0.000 0.000 0.300 129 F C 1.709 177.583 175.800 0.124 0.000 1.132 129 F CA 0.031 58.091 58.000 0.100 0.000 1.404 129 F CB -0.376 38.698 39.000 0.124 0.000 1.114 129 F HN 0.077 nan 8.300 nan 0.000 0.584 130 L N 0.383 121.747 121.223 0.235 0.000 1.990 130 L HA -0.291 4.049 4.340 0.000 0.000 0.213 130 L C 2.674 179.658 176.870 0.191 0.000 1.072 130 L CA 1.720 56.667 54.840 0.178 0.000 0.755 130 L CB -0.643 41.468 42.059 0.087 0.000 0.889 130 L HN 0.106 nan 8.230 nan 0.000 0.432 131 K N 0.206 120.675 120.400 0.116 0.000 2.020 131 K HA -0.270 4.050 4.320 0.000 0.000 0.212 131 K C 2.173 178.845 176.600 0.120 0.000 1.050 131 K CA 1.910 58.248 56.287 0.084 0.000 0.929 131 K CB -0.255 32.269 32.500 0.041 0.000 0.714 131 K HN 0.074 nan 8.250 nan 0.000 0.443 132 L N 0.696 122.011 121.223 0.153 0.000 2.083 132 L HA -0.087 4.253 4.340 0.000 0.000 0.209 132 L C 2.044 179.051 176.870 0.229 0.000 1.083 132 L CA 1.493 56.434 54.840 0.168 0.000 0.752 132 L CB -0.663 41.498 42.059 0.169 0.000 0.899 132 L HN 0.283 nan 8.230 nan 0.000 0.433 133 F N -0.269 119.777 119.950 0.159 0.000 2.046 133 F HA -0.259 4.268 4.527 0.000 0.000 0.297 133 F C 2.111 178.017 175.800 0.177 0.000 1.123 133 F CA 2.090 60.218 58.000 0.213 0.000 1.199 133 F CB -0.355 38.754 39.000 0.183 0.000 0.972 133 F HN 0.017 nan 8.300 nan 0.000 0.474 134 L N 0.035 121.387 121.223 0.214 0.000 2.046 134 L HA -0.213 4.128 4.340 0.000 0.000 0.208 134 L C 2.433 179.243 176.870 -0.101 0.000 1.077 134 L CA 1.748 56.540 54.840 -0.081 0.000 0.747 134 L CB -0.890 41.094 42.059 -0.124 0.000 0.896 134 L HN 0.256 nan 8.230 nan 0.000 0.432 135 E N -0.156 120.041 120.200 -0.005 0.000 2.051 135 E HA -0.206 4.144 4.350 0.000 0.000 0.192 135 E C 2.177 178.794 176.600 0.028 0.000 0.991 135 E CA 1.964 58.370 56.400 0.009 0.000 0.799 135 E CB -0.216 29.506 29.700 0.037 0.000 0.748 135 E HN 0.612 nan 8.360 nan 0.000 0.449 136 T N -0.305 114.303 114.554 0.090 0.000 2.788 136 T HA -0.062 4.288 4.350 0.000 0.000 0.268 136 T C 2.153 176.921 174.700 0.113 0.000 1.044 136 T CA 1.087 63.308 62.100 0.203 0.000 1.139 136 T CB -0.279 68.782 68.868 0.322 0.000 0.867 136 T HN 0.159 nan 8.240 nan 0.000 0.454 137 A N 1.930 124.671 122.820 -0.131 0.000 1.940 137 A HA -0.116 4.204 4.320 0.000 0.000 0.219 137 A C 2.425 179.900 177.584 -0.183 0.000 1.176 137 A CA 1.521 53.221 52.037 -0.562 0.000 0.631 137 A CB -0.637 18.026 19.000 -0.562 0.000 0.814 137 A HN 0.445 nan 8.150 nan 0.000 0.446 138 E N -0.014 120.155 120.200 -0.052 0.000 2.204 138 E HA -0.145 4.205 4.350 0.000 0.000 0.195 138 E C 1.710 178.268 176.600 -0.071 0.000 0.990 138 E CA 1.162 57.562 56.400 -0.001 0.000 0.821 138 E CB -0.135 29.567 29.700 0.003 0.000 0.750 138 E HN 0.692 nan 8.360 nan 0.000 0.477 139 K N -1.019 119.301 120.400 -0.132 0.000 2.334 139 K HA 0.036 4.357 4.320 0.000 0.000 0.195 139 K C 1.025 177.331 176.600 -0.490 0.000 1.045 139 K CA 0.498 56.596 56.287 -0.316 0.000 1.004 139 K CB 0.278 32.533 32.500 -0.410 0.000 0.837 139 K HN 0.180 nan 8.250 nan 0.000 0.510 140 H N -2.219 116.809 119.070 -0.070 0.000 3.440 140 H HA 0.150 4.707 4.556 0.001 0.000 0.259 140 H C -0.821 174.389 175.328 -0.195 0.000 1.120 140 H CA -0.489 55.519 56.048 -0.067 0.000 1.191 140 H CB 0.534 30.331 29.762 0.057 0.000 1.537 140 H HN -0.067 nan 8.280 nan 0.000 0.547 141 F N 2.933 122.637 119.950 -0.409 0.000 2.371 141 F HA 0.248 4.775 4.527 0.000 0.000 0.363 141 F C 0.234 175.859 175.800 -0.292 0.000 1.122 141 F CA -1.016 56.687 58.000 -0.495 0.000 1.129 141 F CB 0.481 38.969 39.000 -0.854 0.000 1.173 141 F HN 0.050 nan 8.300 nan 0.000 0.489 142 M N 4.782 123.866 119.600 -0.861 0.000 2.393 142 M HA -0.189 4.292 4.480 0.000 0.000 0.201 142 M C -0.432 175.761 176.300 -0.179 0.000 0.403 142 M CA 0.341 55.276 55.300 -0.609 0.000 0.471 142 M CB -2.860 29.205 32.600 -0.892 0.000 1.669 142 M HN 0.172 nan 8.290 nan 0.000 0.864 143 V N 0.662 120.500 119.914 -0.127 0.000 2.509 143 V HA 0.321 4.441 4.120 0.000 0.000 0.297 143 V C 1.685 177.732 176.094 -0.079 0.000 1.014 143 V CA 1.648 63.905 62.300 -0.071 0.000 1.127 143 V CB 0.454 32.246 31.823 -0.051 0.000 0.925 143 V HN 0.947 nan 8.190 nan 0.000 0.480 144 G N 3.928 112.646 108.800 -0.136 0.000 2.218 144 G HA2 -0.165 3.796 3.960 0.000 0.000 0.216 144 G HA3 -0.165 3.796 3.960 0.000 0.000 0.216 144 G C -0.078 174.569 174.900 -0.422 0.000 0.994 144 G CA 0.056 44.997 45.100 -0.266 0.000 0.637 144 G HN 0.783 nan 8.290 nan 0.000 0.505 145 H N -0.124 118.889 119.070 -0.095 0.000 2.676 145 H HA 0.760 5.316 4.556 0.000 0.000 0.352 145 H C 0.551 175.830 175.328 -0.083 0.000 1.193 145 H CA -0.770 55.227 56.048 -0.085 0.000 1.243 145 H CB 0.736 30.419 29.762 -0.132 0.000 1.751 145 H HN 0.187 nan 8.280 nan 0.000 0.567 146 R N 0.825 121.375 120.500 0.084 0.000 2.389 146 R HA 0.383 4.723 4.340 0.000 0.000 0.295 146 R C -1.002 175.302 176.300 0.008 0.000 1.075 146 R CA -0.265 55.853 56.100 0.030 0.000 1.005 146 R CB 0.530 30.860 30.300 0.050 0.000 0.987 146 R HN 0.201 nan 8.270 nan 0.000 0.452 147 V N 2.686 122.571 119.914 -0.049 0.000 2.709 147 V HA 0.235 4.355 4.120 0.000 0.000 0.308 147 V C -0.863 175.147 176.094 -0.141 0.000 1.062 147 V CA -0.780 61.456 62.300 -0.107 0.000 0.901 147 V CB 1.905 33.591 31.823 -0.227 0.000 1.003 147 V HN 0.789 nan 8.190 nan 0.000 0.425 148 H N 3.370 122.312 119.070 -0.214 0.000 2.800 148 H HA 0.534 5.091 4.556 0.000 0.000 0.322 148 H C -1.475 173.640 175.328 -0.354 0.000 0.979 148 H CA -0.565 55.318 56.048 -0.275 0.000 1.277 148 H CB 0.899 30.543 29.762 -0.197 0.000 1.484 148 H HN 0.631 nan 8.280 nan 0.000 0.512 149 Y N 3.820 124.150 120.300 0.050 0.000 2.304 149 Y HA 0.144 4.694 4.550 0.000 0.000 0.328 149 Y C -0.638 175.160 175.900 -0.171 0.000 1.123 149 Y CA -0.327 57.784 58.100 0.019 0.000 1.218 149 Y CB 0.621 39.115 38.460 0.056 0.000 1.207 149 Y HN 0.560 nan 8.280 nan 0.000 0.495 150 Y N 1.728 122.150 120.300 0.204 0.000 2.376 150 Y HA 0.467 5.018 4.550 0.000 0.000 0.326 150 Y C -0.671 175.139 175.900 -0.150 0.000 0.970 150 Y CA -1.047 57.033 58.100 -0.033 0.000 1.248 150 Y CB 1.218 39.705 38.460 0.044 0.000 1.117 150 Y HN 0.256 nan 8.280 nan 0.000 0.476 151 V N 5.415 125.240 119.914 -0.149 0.000 2.318 151 V HA 0.258 4.379 4.120 0.000 0.000 0.271 151 V C -0.594 175.276 176.094 -0.373 0.000 1.030 151 V CA -0.766 61.429 62.300 -0.175 0.000 0.844 151 V CB -0.022 31.746 31.823 -0.092 0.000 1.015 151 V HN 0.487 nan 8.190 nan 0.000 0.460 152 F N 3.554 123.307 119.950 -0.329 0.000 2.390 152 F HA 0.574 5.102 4.527 0.000 0.000 0.361 152 F C 0.679 176.336 175.800 -0.239 0.000 1.124 152 F CA 0.111 57.854 58.000 -0.429 0.000 1.149 152 F CB 1.541 39.870 39.000 -1.118 0.000 1.160 152 F HN 0.441 nan 8.300 nan 0.000 0.501 153 T N 0.907 115.468 114.554 0.012 0.000 2.865 153 T HA 0.266 4.616 4.350 0.000 0.000 0.294 153 T C 0.036 174.776 174.700 0.066 0.000 1.119 153 T CA -0.701 61.432 62.100 0.054 0.000 1.007 153 T CB 1.312 70.197 68.868 0.029 0.000 1.225 153 T HN 0.599 nan 8.240 nan 0.000 0.515 154 D N 0.739 121.185 120.400 0.078 0.000 2.398 154 D HA 0.113 4.753 4.640 0.000 0.000 0.210 154 D C 0.152 176.481 176.300 0.048 0.000 1.094 154 D CA 0.092 54.133 54.000 0.068 0.000 0.839 154 D CB 0.286 41.134 40.800 0.080 0.000 0.963 154 D HN 0.546 nan 8.370 nan 0.000 0.506 155 Q N 0.398 120.223 119.800 0.042 0.000 3.300 155 Q HA 0.251 4.591 4.340 0.000 0.000 0.271 155 Q C -2.224 173.786 176.000 0.016 0.000 0.926 155 Q CA -1.552 54.268 55.803 0.028 0.000 0.788 155 Q CB 2.045 30.803 28.738 0.033 0.000 1.385 155 Q HN -0.064 nan 8.270 nan 0.000 0.424 156 P HA -0.266 nan 4.420 nan 0.000 0.216 156 P C 0.990 178.286 177.300 -0.006 0.000 1.154 156 P CA 1.620 64.716 63.100 -0.006 0.000 0.865 156 P CB 0.335 32.030 31.700 -0.008 0.000 0.789 157 A N -0.900 121.919 122.820 -0.002 0.000 2.119 157 A HA 0.187 4.507 4.320 0.000 0.000 0.216 157 A C 2.133 179.715 177.584 -0.002 0.000 1.152 157 A CA 1.222 53.257 52.037 -0.003 0.000 0.708 157 A CB -1.110 17.889 19.000 -0.002 0.000 0.805 157 A HN 0.192 nan 8.150 nan 0.000 0.460 158 A N -0.380 122.441 122.820 0.002 0.000 2.119 158 A HA 0.320 4.640 4.320 0.000 0.000 0.216 158 A C 0.918 178.504 177.584 0.003 0.000 1.152 158 A CA 0.274 52.313 52.037 0.004 0.000 0.708 158 A CB -0.487 18.520 19.000 0.011 0.000 0.805 158 A HN 0.249 nan 8.150 nan 0.000 0.460 159 V N 3.647 123.561 119.914 0.001 0.000 2.509 159 V HA 0.079 4.200 4.120 0.000 0.000 0.297 159 V C -1.634 174.456 176.094 -0.007 0.000 1.014 159 V CA -1.036 61.262 62.300 -0.003 0.000 1.127 159 V CB -0.098 31.716 31.823 -0.016 0.000 0.925 159 V HN 0.439 nan 8.190 nan 0.000 0.480 160 P HA 0.090 nan 4.420 nan 0.000 0.269 160 P C -0.399 176.892 177.300 -0.015 0.000 1.215 160 P CA -0.549 62.547 63.100 -0.006 0.000 0.780 160 P CB 0.748 32.449 31.700 0.002 0.000 0.898 161 R N 1.931 122.423 120.500 -0.014 0.000 2.296 161 R HA 0.334 4.674 4.340 0.000 0.000 0.327 161 R C -1.029 175.260 176.300 -0.019 0.000 1.137 161 R CA -0.409 55.681 56.100 -0.017 0.000 1.020 161 R CB -0.136 30.156 30.300 -0.014 0.000 1.110 161 R HN 0.264 nan 8.270 nan 0.000 0.499 162 V N 4.055 123.951 119.914 -0.030 0.000 2.394 162 V HA 0.178 4.298 4.120 0.000 0.000 0.282 162 V C 0.340 176.417 176.094 -0.028 0.000 1.031 162 V CA -0.624 61.656 62.300 -0.033 0.000 0.881 162 V CB 1.851 33.638 31.823 -0.060 0.000 0.982 162 V HN 0.697 nan 8.190 nan 0.000 0.451 163 T N 7.191 121.735 114.554 -0.018 0.000 2.853 163 T HA 0.420 4.771 4.350 0.000 0.000 0.298 163 T C -0.116 174.582 174.700 -0.003 0.000 0.978 163 T CA 0.135 62.229 62.100 -0.010 0.000 1.152 163 T CB -0.015 68.849 68.868 -0.008 0.000 0.914 163 T HN 0.349 nan 8.240 nan 0.000 0.539 164 L N 2.270 123.498 121.223 0.008 0.000 2.334 164 L HA 0.643 4.983 4.340 0.000 0.000 0.273 164 L C 1.217 178.101 176.870 0.023 0.000 1.013 164 L CA -1.292 53.570 54.840 0.036 0.000 0.816 164 L CB 1.260 43.362 42.059 0.073 0.000 1.278 164 L HN 0.705 nan 8.230 nan 0.000 0.431 165 G N 0.091 108.907 108.800 0.027 0.000 2.667 165 G HA2 0.195 4.155 3.960 0.000 0.000 0.250 165 G HA3 0.195 4.155 3.960 0.000 0.000 0.250 165 G C 0.007 174.906 174.900 -0.002 0.000 1.212 165 G CA -0.208 44.894 45.100 0.004 0.000 0.874 165 G HN 0.540 nan 8.290 nan 0.000 0.561 166 T N -1.116 113.429 114.554 -0.014 0.000 2.932 166 T HA 0.386 4.737 4.350 0.000 0.000 0.312 166 T C 1.693 176.378 174.700 -0.025 0.000 1.071 166 T CA 1.713 63.801 62.100 -0.020 0.000 1.128 166 T CB 0.031 68.885 68.868 -0.022 0.000 0.984 166 T HN 2.062 nan 8.240 nan 0.000 0.549 167 G N 3.599 112.381 108.800 -0.030 0.000 2.184 167 G HA2 -0.237 3.723 3.960 0.000 0.000 0.264 167 G HA3 -0.237 3.723 3.960 0.000 0.000 0.264 167 G C 0.116 174.988 174.900 -0.046 0.000 0.975 167 G CA 0.479 45.558 45.100 -0.035 0.000 0.642 167 G HN 0.864 nan 8.290 nan 0.000 0.536 168 R N 0.276 120.751 120.500 -0.042 0.000 2.494 168 R HA 0.629 4.969 4.340 0.000 0.000 0.305 168 R C 0.164 176.436 176.300 -0.046 0.000 0.959 168 R CA -0.561 55.511 56.100 -0.046 0.000 0.864 168 R CB 1.412 31.722 30.300 0.017 0.000 1.159 168 R HN 0.604 nan 8.270 nan 0.000 0.446 169 Q N 2.506 122.234 119.800 -0.120 0.000 2.495 169 Q HA 0.640 4.980 4.340 0.000 0.000 0.287 169 Q C -1.523 174.448 176.000 -0.048 0.000 1.078 169 Q CA -1.098 54.614 55.803 -0.151 0.000 0.793 169 Q CB 2.366 30.891 28.738 -0.355 0.000 1.459 169 Q HN 0.510 nan 8.270 nan 0.000 0.422 170 L N 0.787 122.004 121.223 -0.010 0.000 2.410 170 L HA 0.653 4.993 4.340 0.000 0.000 0.270 170 L C -1.494 175.382 176.870 0.010 0.000 0.983 170 L CA -0.379 54.511 54.840 0.083 0.000 0.822 170 L CB 2.507 44.612 42.059 0.076 0.000 1.285 170 L HN 0.816 nan 8.230 nan 0.000 0.409 171 S N 3.203 118.911 115.700 0.014 0.000 2.478 171 S HA 0.568 5.039 4.470 0.000 0.000 0.312 171 S C -0.697 173.851 174.600 -0.087 0.000 1.094 171 S CA -0.530 57.664 58.200 -0.011 0.000 1.081 171 S CB 1.875 65.098 63.200 0.038 0.000 1.007 171 S HN 0.377 nan 8.310 nan 0.000 0.475 172 V N 4.790 124.650 119.914 -0.090 0.000 2.383 172 V HA 0.408 4.529 4.120 0.000 0.000 0.275 172 V C -0.706 175.283 176.094 -0.176 0.000 1.036 172 V CA -0.652 61.569 62.300 -0.131 0.000 0.889 172 V CB 0.850 32.627 31.823 -0.078 0.000 0.985 172 V HN 0.616 nan 8.190 nan 0.000 0.459 173 L N 4.426 125.464 121.223 -0.308 0.000 2.316 173 L HA 0.504 4.844 4.340 0.000 0.000 0.280 173 L C 0.128 176.923 176.870 -0.125 0.000 1.006 173 L CA -0.254 54.413 54.840 -0.289 0.000 0.836 173 L CB 1.293 42.962 42.059 -0.651 0.000 1.221 173 L HN 0.776 nan 8.230 nan 0.000 0.418 174 E N 2.768 122.947 120.200 -0.035 0.000 2.338 174 E HA 0.443 4.794 4.350 0.000 0.000 0.272 174 E C -0.471 176.173 176.600 0.074 0.000 1.029 174 E CA -0.403 56.008 56.400 0.018 0.000 0.872 174 E CB 1.432 31.140 29.700 0.012 0.000 1.015 174 E HN 0.455 nan 8.360 nan 0.000 0.417 197 E N 0.570 120.718 120.200 -0.086 0.000 2.077 197 E HA -0.062 4.288 4.350 0.000 0.000 0.193 197 E C 1.961 178.552 176.600 -0.014 0.000 0.989 197 E CA 1.695 58.090 56.400 -0.007 0.000 0.800 197 E CB -0.245 29.483 29.700 0.046 0.000 0.746 197 E HN 0.590 nan 8.360 nan 0.000 0.452 198 R N 0.348 120.829 120.500 -0.030 0.000 2.154 198 R HA -0.140 4.200 4.340 0.000 0.000 0.248 198 R C 2.196 178.479 176.300 -0.028 0.000 1.155 198 R CA 1.560 57.650 56.100 -0.017 0.000 0.979 198 R CB -0.545 29.743 30.300 -0.020 0.000 0.869 198 R HN 0.145 nan 8.270 nan 0.000 0.452 199 R N 0.117 120.556 120.500 -0.101 0.000 2.080 199 R HA -0.136 4.204 4.340 0.000 0.000 0.236 199 R C 1.942 178.202 176.300 -0.066 0.000 1.137 199 R CA 1.821 57.843 56.100 -0.131 0.000 0.943 199 R CB -0.483 29.652 30.300 -0.275 0.000 0.846 199 R HN 0.284 nan 8.270 nan 0.000 0.431 200 F N 1.077 120.970 119.950 -0.095 0.000 2.154 200 F HA -0.227 4.300 4.527 0.000 0.000 0.301 200 F C 2.266 178.034 175.800 -0.054 0.000 1.087 200 F CA 0.693 58.617 58.000 -0.127 0.000 1.274 200 F CB -0.106 38.791 39.000 -0.173 0.000 1.009 200 F HN 0.081 nan 8.300 nan 0.000 0.485 201 L N -0.448 120.861 121.223 0.144 0.000 2.265 201 L HA -0.194 4.146 4.340 0.000 0.000 0.215 201 L C 2.246 179.152 176.870 0.060 0.000 1.117 201 L CA 1.468 56.352 54.840 0.073 0.000 0.782 201 L CB -0.518 41.566 42.059 0.041 0.000 0.914 201 L HN 0.186 nan 8.230 nan 0.000 0.441 202 S N -2.383 113.360 115.700 0.071 0.000 2.502 202 S HA 0.074 4.544 4.470 0.000 0.000 0.215 202 S C 1.403 176.063 174.600 0.100 0.000 1.009 202 S CA -0.350 57.890 58.200 0.067 0.000 0.908 202 S CB 0.202 63.431 63.200 0.048 0.000 0.801 202 S HN 0.439 nan 8.310 nan 0.000 0.505 203 E N 1.188 121.478 120.200 0.150 0.000 2.340 203 E HA 0.211 4.561 4.350 0.000 0.000 0.198 203 E C 0.547 177.289 176.600 0.237 0.000 0.961 203 E CA 0.403 56.932 56.400 0.216 0.000 0.905 203 E CB 0.868 30.748 29.700 0.301 0.000 0.884 203 E HN 0.541 nan 8.360 nan 0.000 0.491 204 V N -1.795 118.245 119.914 0.210 0.000 3.141 204 V HA 0.352 4.472 4.120 0.000 0.000 0.312 204 V C -0.387 175.757 176.094 0.083 0.000 1.157 204 V CA -0.864 61.545 62.300 0.181 0.000 1.041 204 V CB 2.243 34.203 31.823 0.228 0.000 1.071 204 V HN -0.199 nan 8.190 nan 0.000 0.441 205 D N -0.689 119.747 120.400 0.061 0.000 2.380 205 D HA 0.213 4.853 4.640 0.000 0.000 0.212 205 D C -0.580 175.499 176.300 -0.369 0.000 1.021 205 D CA 1.322 55.243 54.000 -0.132 0.000 0.884 205 D CB 0.655 41.410 40.800 -0.075 0.000 1.001 205 D HN 0.642 nan 8.370 nan 0.000 0.506 206 Y N -0.051 120.278 120.300 0.049 0.000 2.524 206 Y HA 0.468 5.018 4.550 0.001 0.000 0.347 206 Y C -0.379 175.515 175.900 -0.011 0.000 1.005 206 Y CA -0.812 57.306 58.100 0.030 0.000 1.025 206 Y CB 2.235 40.730 38.460 0.057 0.000 1.275 206 Y HN -0.343 nan 8.280 nan 0.000 0.460 207 L N 3.406 124.679 121.223 0.083 0.000 2.341 207 L HA 0.719 5.060 4.340 0.000 0.000 0.278 207 L C -1.169 175.680 176.870 -0.035 0.000 1.005 207 L CA -1.078 53.711 54.840 -0.084 0.000 0.818 207 L CB 1.739 43.602 42.059 -0.326 0.000 1.259 207 L HN 0.359 nan 8.230 nan 0.000 0.418 208 V N 2.122 122.039 119.914 0.005 0.000 2.409 208 V HA 0.360 4.480 4.120 0.000 0.000 0.291 208 V C -0.511 175.489 176.094 -0.156 0.000 1.020 208 V CA -0.573 61.761 62.300 0.056 0.000 0.848 208 V CB 1.676 33.672 31.823 0.288 0.000 0.990 208 V HN 0.834 nan 8.190 nan 0.000 0.430 209 C N 5.696 124.757 119.300 -0.398 0.000 2.319 209 C HA 0.881 5.342 4.460 0.000 0.000 0.323 209 C C 0.214 174.985 174.990 -0.364 0.000 1.277 209 C CA -0.813 57.914 59.018 -0.484 0.000 1.517 209 C CB 0.235 27.394 27.740 -0.968 0.000 2.206 209 C HN 0.821 nan 8.230 nan 0.000 0.486 210 V N -0.303 119.495 119.914 -0.193 0.000 3.165 210 V HA 0.705 4.825 4.120 0.000 0.000 0.309 210 V C -1.231 174.845 176.094 -0.030 0.000 1.267 210 V CA -0.535 61.697 62.300 -0.114 0.000 1.067 210 V CB 1.797 33.480 31.823 -0.233 0.000 1.082 210 V HN 0.636 nan 8.190 nan 0.000 0.451 211 D N 0.182 120.588 120.400 0.011 0.000 2.283 211 D HA 0.401 5.041 4.640 0.000 0.000 0.248 211 D C 0.656 176.860 176.300 -0.159 0.000 1.072 211 D CA 0.064 54.004 54.000 -0.099 0.000 0.929 211 D CB 2.318 43.037 40.800 -0.135 0.000 1.182 211 D HN 0.499 nan 8.370 nan 0.000 0.433 212 V N 1.244 120.972 119.914 -0.310 0.000 2.535 212 V HA -0.135 3.985 4.120 0.000 0.000 0.246 212 V C 0.473 176.458 176.094 -0.182 0.000 1.045 212 V CA 1.016 63.064 62.300 -0.419 0.000 1.058 212 V CB -0.240 31.398 31.823 -0.308 0.000 0.689 212 V HN 0.510 nan 8.190 nan 0.000 0.461 213 D N 1.209 121.372 120.400 -0.395 0.000 2.848 213 D HA 0.106 4.746 4.640 0.000 0.000 0.232 213 D C 0.115 176.238 176.300 -0.295 0.000 1.107 213 D CA 0.312 53.904 54.000 -0.679 0.000 1.020 213 D CB -0.301 39.833 40.800 -1.110 0.000 1.148 213 D HN 0.311 nan 8.370 nan 0.000 0.453 214 M N 0.415 119.959 119.600 -0.093 0.000 2.755 214 M HA 0.422 4.903 4.480 0.000 0.000 0.273 214 M C -0.615 175.643 176.300 -0.070 0.000 1.278 214 M CA -0.601 54.525 55.300 -0.291 0.000 0.819 214 M CB 2.537 34.644 32.600 -0.821 0.000 1.694 214 M HN 0.231 nan 8.290 nan 0.000 0.460 215 E N 0.362 120.385 120.200 -0.294 0.000 2.366 215 E HA 0.636 4.986 4.350 0.000 0.000 0.278 215 E C -1.924 174.628 176.600 -0.080 0.000 0.923 215 E CA -0.652 55.728 56.400 -0.033 0.000 0.761 215 E CB 1.839 31.568 29.700 0.049 0.000 1.231 215 E HN 0.326 nan 8.360 nan 0.000 0.443 216 F N 1.438 121.468 119.950 0.134 0.000 2.410 216 F HA 0.428 4.955 4.527 0.001 0.000 0.348 216 F C 1.493 177.210 175.800 -0.139 0.000 1.106 216 F CA -0.474 57.599 58.000 0.121 0.000 1.163 216 F CB 1.348 40.421 39.000 0.122 0.000 1.129 216 F HN 0.488 nan 8.300 nan 0.000 0.516 217 R N 0.105 120.511 120.500 -0.157 0.000 2.394 217 R HA 0.172 4.512 4.340 0.000 0.000 0.220 217 R C -0.431 175.523 176.300 -0.577 0.000 0.887 217 R CA 0.067 55.990 56.100 -0.294 0.000 1.034 217 R CB 0.510 30.731 30.300 -0.132 0.000 1.179 217 R HN 0.560 nan 8.270 nan 0.000 0.561 218 D N -1.258 118.795 120.400 -0.578 0.000 2.677 218 D HA 0.034 4.674 4.640 0.000 0.000 0.298 218 D C -1.406 174.918 176.300 0.039 0.000 1.250 218 D CA -0.828 53.022 54.000 -0.250 0.000 0.888 218 D CB 1.007 41.773 40.800 -0.057 0.000 1.397 218 D HN -0.038 nan 8.370 nan 0.000 0.461 219 H N -0.161 118.999 119.070 0.150 0.000 3.125 219 H HA 0.323 4.879 4.556 0.000 0.000 0.310 219 H C -0.854 174.562 175.328 0.147 0.000 0.980 219 H CA 0.805 56.959 56.048 0.177 0.000 1.422 219 H CB 0.221 30.075 29.762 0.153 0.000 1.432 219 H HN -0.089 nan 8.280 nan 0.000 0.577 220 V N 6.313 125.995 119.914 -0.386 0.000 2.445 220 V HA 0.473 4.593 4.120 0.000 0.000 0.283 220 V C 0.622 176.373 176.094 -0.571 0.000 1.014 220 V CA 0.199 62.403 62.300 -0.160 0.000 0.852 220 V CB 1.198 33.231 31.823 0.350 0.000 1.021 220 V HN 1.050 nan 8.190 nan 0.000 0.435 221 G N 2.163 110.545 108.800 -0.697 0.000 3.257 221 G HA2 0.514 4.474 3.960 0.000 0.000 0.205 221 G HA3 0.514 4.474 3.960 0.000 0.000 0.205 221 G C 0.988 175.533 174.900 -0.593 0.000 1.234 221 G CA 0.263 44.994 45.100 -0.614 0.000 0.918 221 G HN 0.777 nan 8.290 nan 0.000 0.602 222 V N -0.312 119.202 119.914 -0.666 0.000 2.867 222 V HA -0.054 4.067 4.120 0.000 0.000 0.260 222 V C 2.290 177.848 176.094 -0.894 0.000 1.099 222 V CA 2.312 64.004 62.300 -1.013 0.000 1.122 222 V CB -0.685 30.319 31.823 -1.366 0.000 0.708 222 V HN 0.727 nan 8.190 nan 0.000 0.490 223 E N 2.830 122.629 120.200 -0.670 0.000 2.331 223 E HA -0.258 4.092 4.350 0.000 0.000 0.199 223 E C 1.957 178.137 176.600 -0.701 0.000 1.008 223 E CA 2.223 58.180 56.400 -0.739 0.000 0.843 223 E CB -0.675 28.203 29.700 -1.370 0.000 0.761 223 E HN 0.895 nan 8.360 nan 0.000 0.507 224 I N -1.809 118.305 120.570 -0.760 0.000 3.427 224 I HA 0.164 4.334 4.170 0.000 0.000 0.288 224 I C 0.908 176.556 176.117 -0.782 0.000 1.249 224 I CA -0.352 60.411 61.300 -0.894 0.000 1.421 224 I CB -0.067 37.270 38.000 -1.105 0.000 1.086 224 I HN -0.174 nan 8.210 nan 0.000 0.448 225 L N 2.362 123.154 121.223 -0.717 0.000 2.453 225 L HA 0.306 4.646 4.340 0.000 0.000 0.272 225 L C 0.322 177.046 176.870 -0.244 0.000 1.182 225 L CA 0.668 55.113 54.840 -0.659 0.000 0.858 225 L CB 0.528 41.828 42.059 -1.266 0.000 1.120 225 L HN 0.317 nan 8.230 nan 0.000 0.474 226 T N 2.083 116.676 114.554 0.065 0.000 2.722 226 T HA 0.248 4.598 4.350 0.000 0.000 0.314 226 T C -2.393 172.545 174.700 0.396 0.000 1.675 226 T CA -0.760 61.495 62.100 0.258 0.000 1.003 226 T CB 1.439 70.406 68.868 0.164 0.000 1.602 226 T HN 0.182 nan 8.240 nan 0.000 0.496 227 P HA 0.163 nan 4.420 nan 0.000 0.216 227 P C -0.278 177.121 177.300 0.164 0.000 1.150 227 P CA 0.679 63.905 63.100 0.210 0.000 0.837 227 P CB 0.160 31.943 31.700 0.138 0.000 0.786 228 L N -1.115 120.209 121.223 0.168 0.000 2.543 228 L HA 0.511 4.851 4.340 0.000 0.000 0.265 228 L C -1.581 175.374 176.870 0.142 0.000 0.945 228 L CA -1.184 53.708 54.840 0.087 0.000 0.869 228 L CB 1.002 43.100 42.059 0.065 0.000 1.294 228 L HN -0.145 nan 8.230 nan 0.000 0.405 229 F N 2.373 122.345 119.950 0.037 0.000 2.613 229 F HA 1.021 5.548 4.527 0.000 0.000 0.310 229 F C -0.174 175.608 175.800 -0.030 0.000 1.085 229 F CA -0.566 57.420 58.000 -0.023 0.000 0.945 229 F CB 1.586 40.529 39.000 -0.095 0.000 1.298 229 F HN 0.634 nan 8.300 nan 0.000 0.455 230 G N 0.235 109.143 108.800 0.180 0.000 2.569 230 G HA2 0.621 4.581 3.960 0.000 0.000 0.300 230 G HA3 0.621 4.581 3.960 0.000 0.000 0.300 230 G C -1.808 173.249 174.900 0.261 0.000 1.269 230 G CA -1.109 44.052 45.100 0.101 0.000 0.959 230 G HN 0.776 nan 8.290 nan 0.000 0.478 231 T N 1.045 115.755 114.554 0.258 0.000 2.829 231 T HA 0.459 4.810 4.350 0.000 0.000 0.280 231 T C 0.230 175.019 174.700 0.148 0.000 0.999 231 T CA -0.394 61.761 62.100 0.092 0.000 0.983 231 T CB 1.468 70.332 68.868 -0.008 0.000 0.968 231 T HN 0.332 nan 8.240 nan 0.000 0.446 232 L N 2.919 124.145 121.223 0.006 0.000 2.462 232 L HA 0.196 4.536 4.340 0.000 0.000 0.272 232 L C 0.839 177.816 176.870 0.179 0.000 1.166 232 L CA -0.463 54.389 54.840 0.021 0.000 0.880 232 L CB 0.042 42.071 42.059 -0.050 0.000 1.142 232 L HN 0.724 nan 8.230 nan 0.000 0.473 233 H N 6.029 125.211 119.070 0.188 0.000 2.886 233 H HA 0.035 4.591 4.556 0.000 0.000 0.329 233 H C -1.395 174.149 175.328 0.361 0.000 1.044 233 H CA -1.041 55.186 56.048 0.298 0.000 1.456 233 H CB 1.091 31.146 29.762 0.490 0.000 1.464 233 H HN 0.346 nan 8.280 nan 0.000 0.573 234 P HA -0.099 nan 4.420 nan 0.000 0.225 234 P C 0.925 178.435 177.300 0.350 0.000 1.148 234 P CA 1.476 64.775 63.100 0.330 0.000 0.779 234 P CB 0.262 31.859 31.700 -0.171 0.000 0.780 235 G N -2.088 106.995 108.800 0.472 0.000 2.986 235 G HA2 0.066 4.027 3.960 0.000 0.000 0.213 235 G HA3 0.066 4.027 3.960 0.000 0.000 0.213 235 G C 0.541 175.083 174.900 -0.597 0.000 1.156 235 G CA -0.005 45.003 45.100 -0.154 0.000 0.763 235 G HN 0.176 nan 8.290 nan 0.000 0.547 236 F N -0.831 119.179 119.950 0.099 0.000 2.838 236 F HA 0.200 4.727 4.527 0.000 0.000 0.329 236 F C 1.582 177.496 175.800 0.190 0.000 1.116 236 F CA -1.440 56.588 58.000 0.047 0.000 1.155 236 F CB -0.267 38.674 39.000 -0.098 0.000 1.106 236 F HN 0.211 nan 8.300 nan 0.000 0.538 237 Y N -0.145 120.380 120.300 0.375 0.000 2.556 237 Y HA 0.183 4.733 4.550 0.001 0.000 0.290 237 Y C 1.493 177.608 175.900 0.359 0.000 1.149 237 Y CA 0.984 59.305 58.100 0.368 0.000 1.329 237 Y CB -0.822 37.843 38.460 0.343 0.000 0.975 237 Y HN 0.026 nan 8.280 nan 0.000 0.561 238 G N -0.297 108.407 108.800 -0.160 0.000 3.735 238 G HA2 0.340 4.300 3.960 0.000 0.000 0.283 238 G HA3 0.340 4.300 3.960 0.000 0.000 0.283 238 G C -0.449 174.456 174.900 0.009 0.000 1.007 238 G CA -0.126 44.920 45.100 -0.089 0.000 0.821 238 G HN 0.259 nan 8.290 nan 0.000 0.505 239 S N -0.011 115.769 115.700 0.133 0.000 2.718 239 S HA 0.699 5.169 4.470 0.000 0.000 0.300 239 S C 0.316 174.916 174.600 0.001 0.000 1.117 239 S CA -0.539 57.718 58.200 0.095 0.000 1.002 239 S CB 1.611 64.925 63.200 0.190 0.000 1.092 239 S HN 0.463 nan 8.310 nan 0.000 0.542 240 S N 0.467 116.055 115.700 -0.188 0.000 2.616 240 S HA 0.310 4.781 4.470 0.000 0.000 0.277 240 S C 1.253 175.325 174.600 -0.879 0.000 1.234 240 S CA -0.949 57.032 58.200 -0.364 0.000 1.028 240 S CB 0.868 63.936 63.200 -0.220 0.000 0.988 240 S HN 0.821 nan 8.310 nan 0.000 0.522 241 R N 1.905 121.790 120.500 -1.025 0.000 2.113 241 R HA -0.267 4.074 4.340 0.000 0.000 0.244 241 R C 1.783 177.607 176.300 -0.792 0.000 1.142 241 R CA 2.030 57.336 56.100 -1.323 0.000 0.953 241 R CB -1.246 28.779 30.300 -0.458 0.000 0.860 241 R HN 0.901 nan 8.270 nan 0.000 0.438 242 E N 1.126 121.077 120.200 -0.415 0.000 2.233 242 E HA -0.225 4.126 4.350 0.000 0.000 0.199 242 E C 1.909 178.391 176.600 -0.197 0.000 1.004 242 E CA 1.430 57.699 56.400 -0.219 0.000 0.819 242 E CB -0.192 29.423 29.700 -0.141 0.000 0.738 242 E HN 0.581 nan 8.360 nan 0.000 0.478 243 A N 1.417 124.077 122.820 -0.266 0.000 2.021 243 A HA 0.134 4.454 4.320 0.000 0.000 0.216 243 A C 0.917 178.480 177.584 -0.034 0.000 1.163 243 A CA -0.336 51.639 52.037 -0.103 0.000 0.676 243 A CB -0.542 18.433 19.000 -0.043 0.000 0.818 243 A HN 0.242 nan 8.150 nan 0.000 0.453 244 F N 1.305 121.056 119.950 -0.332 0.000 2.642 244 F HA -0.023 4.504 4.527 0.001 0.000 0.371 244 F C 1.564 176.942 175.800 -0.702 0.000 1.120 244 F CA 0.535 58.068 58.000 -0.778 0.000 1.331 244 F CB 0.544 38.884 39.000 -1.100 0.000 1.044 244 F HN 0.197 nan 8.300 nan 0.000 0.594 245 T N 1.028 115.088 114.554 -0.824 0.000 3.467 245 T HA 0.212 4.562 4.350 0.000 0.000 0.232 245 T C -0.111 174.674 174.700 0.141 0.000 0.876 245 T CA -0.401 61.537 62.100 -0.269 0.000 0.939 245 T CB -1.054 67.697 68.868 -0.195 0.000 1.165 245 T HN 0.379 nan 8.240 nan 0.000 0.615 246 Y N 0.820 121.220 120.300 0.167 0.000 2.335 246 Y HA 0.226 4.777 4.550 0.000 0.000 0.348 246 Y C 1.153 177.140 175.900 0.146 0.000 1.280 246 Y CA -1.257 56.972 58.100 0.215 0.000 1.504 246 Y CB 0.478 39.030 38.460 0.154 0.000 1.366 246 Y HN 0.230 nan 8.280 nan 0.000 0.621 247 E N 1.416 121.776 120.200 0.266 0.000 2.166 247 E HA 0.051 4.402 4.350 0.000 0.000 0.279 247 E C 0.036 176.774 176.600 0.229 0.000 1.095 247 E CA -0.155 56.340 56.400 0.158 0.000 0.888 247 E CB 0.435 30.164 29.700 0.047 0.000 1.041 247 E HN 0.355 nan 8.360 nan 0.000 0.414 248 R N 3.614 124.254 120.500 0.234 0.000 2.300 248 R HA 0.150 4.490 4.340 0.000 0.000 0.199 248 R C 0.028 176.525 176.300 0.330 0.000 0.920 248 R CA 0.111 56.410 56.100 0.332 0.000 1.046 248 R CB -0.079 30.344 30.300 0.206 0.000 0.984 248 R HN 0.369 nan 8.270 nan 0.000 0.493 249 R N 1.392 121.988 120.500 0.161 0.000 2.267 249 R HA 0.135 4.475 4.340 0.000 0.000 0.319 249 R C -1.711 174.438 176.300 -0.252 0.000 1.067 249 R CA -1.593 54.477 56.100 -0.050 0.000 0.936 249 R CB 0.733 31.011 30.300 -0.036 0.000 1.006 249 R HN -0.165 nan 8.270 nan 0.000 0.452 250 P HA -0.133 nan 4.420 nan 0.000 0.228 250 P C 0.274 177.396 177.300 -0.296 0.000 1.151 250 P CA 0.959 63.537 63.100 -0.870 0.000 0.770 250 P CB 0.387 31.638 31.700 -0.749 0.000 0.786 251 Q N -1.508 118.186 119.800 -0.177 0.000 2.432 251 Q HA 0.076 4.416 4.340 0.000 0.000 0.205 251 Q C 0.845 176.831 176.000 -0.025 0.000 0.945 251 Q CA 0.405 56.160 55.803 -0.080 0.000 0.924 251 Q CB -0.238 28.461 28.738 -0.065 0.000 1.016 251 Q HN 0.072 nan 8.270 nan 0.000 0.503 252 S N -0.274 115.424 115.700 -0.003 0.000 2.525 252 S HA 0.135 4.605 4.470 0.000 0.000 0.290 252 S C 0.744 175.390 174.600 0.076 0.000 1.152 252 S CA -0.649 57.575 58.200 0.040 0.000 1.072 252 S CB 0.898 64.112 63.200 0.024 0.000 1.027 252 S HN 0.054 nan 8.310 nan 0.000 0.500 253 Q N 2.629 122.483 119.800 0.090 0.000 2.291 253 Q HA -0.001 4.339 4.340 0.000 0.000 0.205 253 Q C 1.744 177.774 176.000 0.051 0.000 0.970 253 Q CA 1.296 57.160 55.803 0.102 0.000 0.876 253 Q CB -0.499 28.332 28.738 0.156 0.000 0.935 253 Q HN 0.782 nan 8.270 nan 0.000 0.455 254 A N -0.143 122.633 122.820 -0.074 0.000 2.251 254 A HA -0.017 4.303 4.320 0.000 0.000 0.209 254 A C 0.363 177.898 177.584 -0.081 0.000 1.187 254 A CA -0.477 51.434 52.037 -0.209 0.000 0.823 254 A CB -0.474 18.169 19.000 -0.594 0.000 0.846 254 A HN 0.285 nan 8.150 nan 0.000 0.486 255 Y N 0.824 121.069 120.300 -0.092 0.000 2.717 255 Y HA 0.323 4.873 4.550 0.000 0.000 0.330 255 Y C -0.361 175.502 175.900 -0.062 0.000 1.217 255 Y CA -0.135 57.933 58.100 -0.052 0.000 1.506 255 Y CB -0.018 38.424 38.460 -0.029 0.000 1.268 255 Y HN 0.203 nan 8.280 nan 0.000 0.561 256 I N 9.601 129.729 120.570 -0.736 0.000 2.500 256 I HA 0.271 4.441 4.170 0.000 0.000 0.286 256 I C -2.290 173.435 176.117 -0.653 0.000 1.063 256 I CA -2.249 58.633 61.300 -0.697 0.000 1.062 256 I CB 2.098 39.795 38.000 -0.505 0.000 1.223 256 I HN 0.525 nan 8.210 nan 0.000 0.435 257 P HA 0.038 nan 4.420 nan 0.000 0.271 257 P C 0.076 177.361 177.300 -0.024 0.000 1.233 257 P CA -0.296 62.668 63.100 -0.227 0.000 0.789 257 P CB 1.066 32.705 31.700 -0.102 0.000 0.951 258 K N 1.037 121.463 120.400 0.044 0.000 2.280 258 K HA -0.118 4.202 4.320 0.000 0.000 0.202 258 K C 1.009 177.616 176.600 0.012 0.000 1.047 258 K CA 1.453 57.763 56.287 0.039 0.000 0.942 258 K CB -0.645 31.873 32.500 0.030 0.000 0.739 258 K HN 0.601 nan 8.250 nan 0.000 0.457 259 D N -0.457 119.949 120.400 0.009 0.000 2.340 259 D HA 0.024 4.664 4.640 0.000 0.000 0.217 259 D C 0.096 176.399 176.300 0.005 0.000 1.081 259 D CA -0.033 53.966 54.000 -0.001 0.000 0.842 259 D CB 0.101 40.900 40.800 -0.001 0.000 0.934 259 D HN 0.069 nan 8.370 nan 0.000 0.511 260 E N -0.315 119.897 120.200 0.020 0.000 2.235 260 E HA 0.616 4.967 4.350 0.000 0.000 0.265 260 E C -0.361 176.325 176.600 0.145 0.000 0.940 260 E CA -1.006 55.410 56.400 0.026 0.000 0.819 260 E CB 1.957 31.626 29.700 -0.052 0.000 1.206 260 E HN 0.209 nan 8.360 nan 0.000 0.409 261 G N 1.901 110.791 108.800 0.150 0.000 3.101 261 G HA2 -0.100 3.860 3.960 0.000 0.000 0.672 261 G HA3 -0.100 3.860 3.960 0.000 0.000 0.672 261 G C -0.448 174.615 174.900 0.272 0.000 1.331 261 G CA -0.679 44.625 45.100 0.340 0.000 0.925 261 G HN 0.529 nan 8.290 nan 0.000 0.596 262 D N 0.451 121.006 120.400 0.259 0.000 2.320 262 D HA 0.256 4.897 4.640 0.000 0.000 0.228 262 D C 0.720 176.827 176.300 -0.321 0.000 0.978 262 D CA 1.362 55.362 54.000 -0.000 0.000 0.905 262 D CB 0.266 41.264 40.800 0.330 0.000 1.051 262 D HN 0.338 nan 8.370 nan 0.000 0.471 263 F N -1.408 118.681 119.950 0.232 0.000 2.692 263 F HA 0.341 4.869 4.527 0.001 0.000 0.320 263 F C -0.886 174.567 175.800 -0.578 0.000 1.123 263 F CA -1.302 56.609 58.000 -0.149 0.000 0.961 263 F CB 1.345 40.083 39.000 -0.436 0.000 1.383 263 F HN -0.279 nan 8.300 nan 0.000 0.483 264 Y N 1.656 121.424 120.300 -0.886 0.000 2.369 264 Y HA 0.512 5.062 4.550 0.001 0.000 0.337 264 Y C -1.339 174.345 175.900 -0.361 0.000 0.961 264 Y CA -1.205 56.407 58.100 -0.813 0.000 1.186 264 Y CB 0.173 37.794 38.460 -1.399 0.000 1.139 264 Y HN 0.376 nan 8.280 nan 0.000 0.494 265 Y N 5.127 125.184 120.300 -0.404 0.000 2.320 265 Y HA 0.393 4.943 4.550 0.001 0.000 0.324 265 Y C -0.094 175.674 175.900 -0.220 0.000 1.190 265 Y CA -0.812 57.178 58.100 -0.185 0.000 1.215 265 Y CB 0.780 39.181 38.460 -0.098 0.000 1.221 265 Y HN 0.406 nan 8.280 nan 0.000 0.486 266 L N 1.696 123.020 121.223 0.168 0.000 2.380 266 L HA 0.221 4.562 4.340 0.000 0.000 0.273 266 L C 1.417 178.381 176.870 0.156 0.000 1.138 266 L CA 0.072 55.007 54.840 0.159 0.000 0.832 266 L CB 0.857 43.002 42.059 0.142 0.000 1.124 266 L HN 1.033 nan 8.230 nan 0.000 0.454 267 G N 1.629 110.507 108.800 0.129 0.000 2.572 267 G HA2 -0.072 3.889 3.960 0.000 0.000 0.216 267 G HA3 -0.072 3.889 3.960 0.000 0.000 0.216 267 G C 1.105 176.153 174.900 0.246 0.000 1.133 267 G CA 0.512 45.693 45.100 0.134 0.000 0.791 267 G HN 0.839 nan 8.290 nan 0.000 0.538 268 G N -0.654 108.281 108.800 0.225 0.000 3.371 268 G HA2 0.397 4.357 3.960 0.000 0.000 0.248 268 G HA3 0.397 4.357 3.960 0.000 0.000 0.248 268 G C -0.407 174.686 174.900 0.321 0.000 1.161 268 G CA -0.464 44.765 45.100 0.215 0.000 0.796 268 G HN 0.294 nan 8.290 nan 0.000 0.539 269 F N 1.209 121.306 119.950 0.245 0.000 3.395 269 F HA 0.443 4.971 4.527 0.000 0.000 0.382 269 F C -1.520 174.460 175.800 0.300 0.000 1.264 269 F CA -1.595 56.537 58.000 0.220 0.000 1.277 269 F CB 0.802 39.956 39.000 0.257 0.000 1.780 269 F HN 0.069 nan 8.300 nan 0.000 0.691 270 F N 2.852 123.029 119.950 0.380 0.000 2.686 270 F HA 1.011 5.538 4.527 0.000 0.000 0.311 270 F C -0.512 174.937 175.800 -0.585 0.000 1.128 270 F CA -0.563 57.322 58.000 -0.191 0.000 0.946 270 F CB 1.585 40.452 39.000 -0.223 0.000 1.336 270 F HN 0.498 nan 8.300 nan 0.000 0.457 271 G N -0.667 107.320 108.800 -1.355 0.000 2.348 271 G HA2 0.714 4.674 3.960 0.000 0.000 0.296 271 G HA3 0.714 4.674 3.960 0.000 0.000 0.296 271 G C -0.778 173.689 174.900 -0.721 0.000 1.258 271 G CA 0.042 44.566 45.100 -0.959 0.000 0.868 271 G HN 2.247 nan 8.290 nan 0.000 0.488 272 G N -1.295 107.445 108.800 -0.101 0.000 2.339 272 G HA2 0.573 4.533 3.960 0.000 0.000 0.275 272 G HA3 0.573 4.533 3.960 0.000 0.000 0.275 272 G C 0.157 175.199 174.900 0.236 0.000 1.323 272 G CA 0.767 45.979 45.100 0.186 0.000 0.927 272 G HN 2.176 nan 8.290 nan 0.000 0.486 273 S N -0.639 115.143 115.700 0.136 0.000 2.576 273 S HA 0.344 4.815 4.470 0.000 0.000 0.272 273 S C 1.645 176.191 174.600 -0.090 0.000 1.352 273 S CA 0.242 58.376 58.200 -0.109 0.000 1.021 273 S CB 1.432 64.549 63.200 -0.137 0.000 0.887 273 S HN 1.431 nan 8.310 nan 0.000 0.542 274 V N 1.747 121.584 119.914 -0.129 0.000 2.287 274 V HA -0.236 3.884 4.120 0.000 0.000 0.248 274 V C 2.920 178.968 176.094 -0.076 0.000 1.053 274 V CA 2.387 64.625 62.300 -0.103 0.000 1.027 274 V CB -1.303 30.483 31.823 -0.060 0.000 0.646 274 V HN 1.016 nan 8.190 nan 0.000 0.447 275 Q N -0.281 119.481 119.800 -0.064 0.000 2.030 275 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 275 Q C 2.296 178.265 176.000 -0.053 0.000 0.986 275 Q CA 1.957 57.732 55.803 -0.047 0.000 0.843 275 Q CB -0.118 28.598 28.738 -0.037 0.000 0.904 275 Q HN 0.577 nan 8.270 nan 0.000 0.420 276 E N -0.197 119.976 120.200 -0.045 0.000 2.110 276 E HA -0.127 4.223 4.350 0.000 0.000 0.193 276 E C 2.111 178.658 176.600 -0.089 0.000 0.988 276 E CA 0.985 57.362 56.400 -0.039 0.000 0.804 276 E CB -0.133 29.567 29.700 0.000 0.000 0.745 276 E HN 0.266 nan 8.360 nan 0.000 0.458 277 V N 1.401 121.259 119.914 -0.093 0.000 2.453 277 V HA -0.225 3.896 4.120 0.000 0.000 0.247 277 V C 2.311 178.315 176.094 -0.149 0.000 1.048 277 V CA 1.513 63.749 62.300 -0.108 0.000 1.049 277 V CB -0.367 31.386 31.823 -0.117 0.000 0.672 277 V HN 0.259 nan 8.190 nan 0.000 0.457 278 Q N -0.447 119.275 119.800 -0.129 0.000 2.123 278 Q HA -0.135 4.205 4.340 0.000 0.000 0.199 278 Q C 2.460 178.350 176.000 -0.184 0.000 0.966 278 Q CA 1.149 56.875 55.803 -0.129 0.000 0.845 278 Q CB -0.187 28.513 28.738 -0.063 0.000 0.907 278 Q HN 0.567 nan 8.270 nan 0.000 0.439 279 R N 0.635 121.034 120.500 -0.168 0.000 2.091 279 R HA -0.136 4.204 4.340 0.000 0.000 0.238 279 R C 2.381 178.448 176.300 -0.389 0.000 1.136 279 R CA 1.144 57.133 56.100 -0.184 0.000 0.959 279 R CB -0.416 29.827 30.300 -0.094 0.000 0.856 279 R HN 0.249 nan 8.270 nan 0.000 0.437 280 L N 0.839 121.708 121.223 -0.590 0.000 2.017 280 L HA -0.175 4.166 4.340 0.000 0.000 0.208 280 L C 2.458 178.852 176.870 -0.795 0.000 1.073 280 L CA 2.080 56.221 54.840 -1.165 0.000 0.745 280 L CB -0.516 40.956 42.059 -0.978 0.000 0.894 280 L HN 0.318 nan 8.230 nan 0.000 0.432 281 T N -2.887 111.343 114.554 -0.540 0.000 2.867 281 T HA -0.247 4.103 4.350 0.000 0.000 0.268 281 T C 1.974 176.265 174.700 -0.682 0.000 1.057 281 T CA 1.298 63.049 62.100 -0.581 0.000 1.136 281 T CB -0.429 68.168 68.868 -0.453 0.000 0.874 281 T HN 0.402 nan 8.240 nan 0.000 0.466 282 R N 1.034 121.271 120.500 -0.438 0.000 2.090 282 R HA 0.233 4.573 4.340 0.000 0.000 0.228 282 R C 2.675 178.850 176.300 -0.208 0.000 1.110 282 R CA 1.038 56.972 56.100 -0.277 0.000 0.973 282 R CB -0.655 29.550 30.300 -0.158 0.000 0.869 282 R HN 0.458 nan 8.270 nan 0.000 0.440 283 A N 0.374 123.042 122.820 -0.254 0.000 1.873 283 A HA -0.158 4.162 4.320 0.000 0.000 0.215 283 A C 2.392 179.901 177.584 -0.125 0.000 1.186 283 A CA 1.506 53.463 52.037 -0.133 0.000 0.616 283 A CB -0.898 18.053 19.000 -0.082 0.000 0.823 283 A HN 0.568 nan 8.150 nan 0.000 0.442 284 C N -1.300 117.851 119.300 -0.248 0.000 2.446 284 C HA -0.063 4.398 4.460 0.000 0.000 0.277 284 C C 2.510 177.404 174.990 -0.160 0.000 1.275 284 C CA 0.977 59.869 59.018 -0.210 0.000 1.727 284 C CB -1.812 25.766 27.740 -0.270 0.000 2.010 284 C HN 0.715 nan 8.230 nan 0.000 0.486 285 H N 0.221 119.168 119.070 -0.206 0.000 2.319 285 H HA -0.192 4.364 4.556 0.000 0.000 0.299 285 H C 2.447 177.689 175.328 -0.143 0.000 1.092 285 H CA 1.455 57.398 56.048 -0.175 0.000 1.302 285 H CB -0.093 29.588 29.762 -0.133 0.000 1.373 285 H HN 0.616 nan 8.280 nan 0.000 0.497 286 Q N 0.252 120.068 119.800 0.026 0.000 2.084 286 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 286 Q C 2.663 178.656 176.000 -0.012 0.000 0.978 286 Q CA 0.959 56.764 55.803 0.002 0.000 0.844 286 Q CB -0.036 28.705 28.738 0.005 0.000 0.898 286 Q HN 0.449 nan 8.270 nan 0.000 0.426 287 A N 0.861 123.667 122.820 -0.025 0.000 1.933 287 A HA -0.171 4.150 4.320 0.000 0.000 0.218 287 A C 2.046 179.605 177.584 -0.040 0.000 1.175 287 A CA 1.345 53.392 52.037 0.018 0.000 0.628 287 A CB -0.452 18.622 19.000 0.123 0.000 0.814 287 A HN 0.289 nan 8.150 nan 0.000 0.444 288 M N -1.217 118.242 119.600 -0.235 0.000 2.254 288 M HA -0.079 4.401 4.480 0.000 0.000 0.265 288 M C 2.285 178.543 176.300 -0.070 0.000 1.066 288 M CA 1.318 56.480 55.300 -0.229 0.000 1.123 288 M CB -0.461 31.958 32.600 -0.301 0.000 1.388 288 M HN 0.428 nan 8.290 nan 0.000 0.425 289 M N -0.466 119.100 119.600 -0.056 0.000 2.099 289 M HA -0.140 4.341 4.480 0.000 0.000 0.262 289 M C 2.216 178.512 176.300 -0.007 0.000 1.067 289 M CA 1.192 56.473 55.300 -0.032 0.000 1.124 289 M CB -0.605 31.977 32.600 -0.030 0.000 1.353 289 M HN 0.075 nan 8.290 nan 0.000 0.410 290 V N 0.869 120.787 119.914 0.006 0.000 2.380 290 V HA -0.291 3.829 4.120 0.000 0.000 0.251 290 V C 1.683 177.795 176.094 0.030 0.000 1.063 290 V CA 2.043 64.356 62.300 0.021 0.000 1.055 290 V CB -0.804 31.039 31.823 0.034 0.000 0.657 290 V HN 0.397 nan 8.190 nan 0.000 0.455 291 D N -0.873 119.557 120.400 0.049 0.000 2.123 291 D HA -0.155 4.485 4.640 0.000 0.000 0.200 291 D C 2.195 178.515 176.300 0.033 0.000 0.976 291 D CA 1.212 55.248 54.000 0.059 0.000 0.831 291 D CB -0.203 40.667 40.800 0.117 0.000 0.974 291 D HN 0.505 nan 8.370 nan 0.000 0.469 292 Q N 0.238 120.051 119.800 0.022 0.000 2.050 292 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 292 Q C 2.035 178.038 176.000 0.005 0.000 0.980 292 Q CA 1.611 57.420 55.803 0.010 0.000 0.840 292 Q CB -0.113 28.623 28.738 -0.003 0.000 0.898 292 Q HN 0.211 nan 8.270 nan 0.000 0.424 293 A N 0.798 123.619 122.820 0.003 0.000 1.978 293 A HA -0.184 4.136 4.320 0.000 0.000 0.220 293 A C 1.466 179.052 177.584 0.002 0.000 1.170 293 A CA 1.757 53.794 52.037 0.001 0.000 0.636 293 A CB -0.453 18.548 19.000 0.000 0.000 0.810 293 A HN 0.437 nan 8.150 nan 0.000 0.448 294 N N -0.603 118.100 118.700 0.006 0.000 2.314 294 N HA 0.265 5.005 4.740 0.000 0.000 0.200 294 N C 0.846 176.357 175.510 0.001 0.000 1.135 294 N CA 0.873 53.925 53.050 0.004 0.000 0.835 294 N CB 0.085 38.576 38.487 0.007 0.000 0.989 294 N HN 0.552 nan 8.380 nan 0.000 0.478 295 G N 1.221 110.022 108.800 0.003 0.000 2.338 295 G HA2 -0.265 3.695 3.960 0.000 0.000 0.296 295 G HA3 -0.265 3.695 3.960 0.000 0.000 0.296 295 G C -0.147 174.754 174.900 0.001 0.000 1.040 295 G CA 0.533 45.634 45.100 0.001 0.000 1.004 295 G HN 0.433 nan 8.290 nan 0.000 0.509 296 I N -1.423 119.152 120.570 0.008 0.000 2.775 296 I HA 0.672 4.843 4.170 0.000 0.000 0.295 296 I C -1.375 174.755 176.117 0.022 0.000 1.287 296 I CA -1.266 60.037 61.300 0.005 0.000 1.029 296 I CB 2.169 40.169 38.000 -0.000 0.000 1.282 296 I HN 0.093 nan 8.210 nan 0.000 0.426 297 E N 5.498 125.701 120.200 0.005 0.000 2.191 297 E HA 0.678 5.028 4.350 0.000 0.000 0.263 297 E C -0.668 175.897 176.600 -0.059 0.000 0.881 297 E CA -0.501 55.907 56.400 0.014 0.000 0.757 297 E CB 1.955 31.671 29.700 0.027 0.000 1.147 297 E HN 0.710 nan 8.360 nan 0.000 0.414 298 A N 3.771 126.577 122.820 -0.024 0.000 2.565 298 A HA -0.007 4.313 4.320 0.000 0.000 0.237 298 A C 1.528 178.955 177.584 -0.263 0.000 1.053 298 A CA 0.519 52.494 52.037 -0.105 0.000 0.755 298 A CB 0.335 19.265 19.000 -0.116 0.000 0.980 298 A HN 0.874 nan 8.150 nan 0.000 0.506 299 V N 2.292 122.073 119.914 -0.222 0.000 2.313 299 V HA -0.241 3.879 4.120 0.000 0.000 0.253 299 V C 1.156 176.850 176.094 -0.666 0.000 1.070 299 V CA 2.448 64.515 62.300 -0.388 0.000 1.057 299 V CB -0.372 31.310 31.823 -0.236 0.000 0.653 299 V HN 0.877 nan 8.190 nan 0.000 0.450 300 W N -0.942 120.270 121.300 -0.147 0.000 2.570 300 W HA 0.437 5.097 4.660 0.000 0.000 0.410 300 W C 1.139 177.714 176.519 0.092 0.000 0.889 300 W CA -0.056 57.287 57.345 -0.003 0.000 2.386 300 W CB -0.069 29.480 29.460 0.147 0.000 1.228 300 W HN 0.576 nan 8.180 nan 0.000 0.692 301 H N -1.303 117.899 119.070 0.220 0.000 1.452 301 H HA -0.366 4.190 4.556 0.000 0.000 0.090 301 H C 1.499 176.994 175.328 0.279 0.000 0.964 301 H CA 1.590 57.765 56.048 0.212 0.000 1.901 301 H CB -1.059 28.793 29.762 0.151 0.000 2.257 301 H HN 0.051 nan 8.280 nan 0.000 0.961 302 D N 0.545 121.164 120.400 0.366 0.000 2.149 302 D HA -0.205 4.435 4.640 0.000 0.000 0.194 302 D C 2.026 178.433 176.300 0.177 0.000 1.001 302 D CA 1.811 55.941 54.000 0.216 0.000 0.849 302 D CB -0.438 40.419 40.800 0.096 0.000 0.939 302 D HN 0.612 nan 8.370 nan 0.000 0.449 303 E N 0.562 120.884 120.200 0.203 0.000 2.153 303 E HA -0.137 4.213 4.350 0.000 0.000 0.194 303 E C 1.977 178.633 176.600 0.094 0.000 0.988 303 E CA 0.910 57.386 56.400 0.127 0.000 0.811 303 E CB 0.186 29.998 29.700 0.187 0.000 0.746 303 E HN 0.010 nan 8.360 nan 0.000 0.466 304 S N -0.460 115.339 115.700 0.166 0.000 2.368 304 S HA -0.132 4.338 4.470 0.000 0.000 0.224 304 S C 1.539 176.085 174.600 -0.090 0.000 1.029 304 S CA 1.263 59.500 58.200 0.061 0.000 0.988 304 S CB -0.314 62.892 63.200 0.010 0.000 0.838 304 S HN 0.468 nan 8.310 nan 0.000 0.462 305 H N 0.577 119.654 119.070 0.011 0.000 2.395 305 H HA 0.088 4.644 4.556 0.001 0.000 0.299 305 H C 2.005 177.288 175.328 -0.075 0.000 1.070 305 H CA 1.019 57.050 56.048 -0.027 0.000 1.356 305 H CB -0.250 29.494 29.762 -0.030 0.000 1.401 305 H HN 0.153 nan 8.280 nan 0.000 0.524 306 L N 0.728 121.935 121.223 -0.027 0.000 2.017 306 L HA -0.176 4.164 4.340 0.000 0.000 0.208 306 L C 1.769 178.572 176.870 -0.111 0.000 1.073 306 L CA 1.673 56.411 54.840 -0.170 0.000 0.745 306 L CB -0.608 41.276 42.059 -0.292 0.000 0.894 306 L HN 0.263 nan 8.230 nan 0.000 0.432 307 N N -0.242 118.401 118.700 -0.095 0.000 2.149 307 N HA -0.234 4.506 4.740 0.000 0.000 0.188 307 N C 1.857 177.291 175.510 -0.127 0.000 1.019 307 N CA 1.357 54.367 53.050 -0.067 0.000 0.857 307 N CB -0.079 38.342 38.487 -0.109 0.000 0.997 307 N HN 0.267 nan 8.380 nan 0.000 0.426 308 K N 0.692 121.010 120.400 -0.137 0.000 2.057 308 K HA -0.112 4.208 4.320 0.000 0.000 0.206 308 K C 1.967 178.538 176.600 -0.049 0.000 1.050 308 K CA 0.972 57.175 56.287 -0.140 0.000 0.935 308 K CB -0.780 31.655 32.500 -0.108 0.000 0.715 308 K HN 0.178 nan 8.250 nan 0.000 0.439 309 Y N 0.616 120.856 120.300 -0.100 0.000 2.181 309 Y HA -0.072 4.478 4.550 0.000 0.000 0.288 309 Y C 1.485 177.362 175.900 -0.038 0.000 1.146 309 Y CA 1.670 59.742 58.100 -0.048 0.000 1.164 309 Y CB 0.029 38.393 38.460 -0.160 0.000 0.982 309 Y HN 0.004 nan 8.280 nan 0.000 0.515 310 L N -0.406 120.795 121.223 -0.037 0.000 2.465 310 L HA -0.118 4.222 4.340 0.000 0.000 0.224 310 L C 2.083 178.857 176.870 -0.160 0.000 1.145 310 L CA 0.344 55.080 54.840 -0.174 0.000 0.834 310 L CB -0.364 41.425 42.059 -0.449 0.000 0.944 310 L HN 0.329 nan 8.230 nan 0.000 0.451 311 L N -0.340 120.806 121.223 -0.129 0.000 2.095 311 L HA -0.054 4.287 4.340 0.000 0.000 0.204 311 L C 2.549 179.260 176.870 -0.265 0.000 1.080 311 L CA 1.563 56.314 54.840 -0.147 0.000 0.759 311 L CB -0.340 41.620 42.059 -0.165 0.000 0.914 311 L HN 0.058 nan 8.230 nan 0.000 0.439 312 R N -0.932 119.383 120.500 -0.309 0.000 2.210 312 R HA 0.145 4.485 4.340 0.000 0.000 0.203 312 R C -0.007 175.864 176.300 -0.715 0.000 1.010 312 R CA 0.406 56.228 56.100 -0.463 0.000 1.008 312 R CB -0.695 29.331 30.300 -0.457 0.000 0.923 312 R HN 0.492 nan 8.270 nan 0.000 0.469 313 H N 0.868 119.632 119.070 -0.511 0.000 2.541 313 H HA 0.237 4.793 4.556 0.000 0.000 0.246 313 H C -0.524 174.566 175.328 -0.397 0.000 1.341 313 H CA -0.676 55.078 56.048 -0.489 0.000 1.469 313 H CB 0.707 30.029 29.762 -0.733 0.000 1.472 313 H HN -0.334 nan 8.280 nan 0.000 0.503 314 K N 3.479 123.636 120.400 -0.404 0.000 2.511 314 K HA 0.042 4.363 4.320 0.000 0.000 0.280 314 K C -2.337 174.180 176.600 -0.139 0.000 1.008 314 K CA -1.245 54.704 56.287 -0.563 0.000 1.050 314 K CB 0.128 31.786 32.500 -1.403 0.000 0.889 314 K HN 0.449 nan 8.250 nan 0.000 0.484 315 P HA 0.018 nan 4.420 nan 0.000 0.271 315 P C 0.518 178.031 177.300 0.355 0.000 1.218 315 P CA -0.119 63.090 63.100 0.182 0.000 0.780 315 P CB 0.425 32.197 31.700 0.121 0.000 0.901 316 T N -0.882 113.821 114.554 0.249 0.000 3.118 316 T HA 0.078 4.429 4.350 0.000 0.000 0.260 316 T C 0.581 175.397 174.700 0.194 0.000 1.139 316 T CA 0.702 62.947 62.100 0.243 0.000 1.085 316 T CB -0.081 68.896 68.868 0.182 0.000 0.934 316 T HN 0.392 nan 8.240 nan 0.000 0.518 317 K N 0.058 120.570 120.400 0.187 0.000 2.562 317 K HA 0.589 4.909 4.320 0.000 0.000 0.267 317 K C -2.024 174.617 176.600 0.068 0.000 0.938 317 K CA -0.758 55.570 56.287 0.068 0.000 0.840 317 K CB 3.132 35.615 32.500 -0.029 0.000 1.390 317 K HN -0.095 nan 8.250 nan 0.000 0.428 318 V N 3.861 123.741 119.914 -0.057 0.000 2.531 318 V HA 0.421 4.542 4.120 0.000 0.000 0.301 318 V C -0.407 175.505 176.094 -0.302 0.000 1.034 318 V CA -0.932 61.313 62.300 -0.092 0.000 0.865 318 V CB 1.552 33.289 31.823 -0.143 0.000 0.995 318 V HN 0.569 nan 8.190 nan 0.000 0.424 319 L N 4.021 125.017 121.223 -0.379 0.000 2.326 319 L HA 0.500 4.840 4.340 0.000 0.000 0.278 319 L C 0.952 177.534 176.870 -0.480 0.000 1.092 319 L CA -0.109 54.363 54.840 -0.614 0.000 0.810 319 L CB 1.651 43.147 42.059 -0.940 0.000 1.153 319 L HN 0.834 nan 8.230 nan 0.000 0.439 320 S N 2.256 117.602 115.700 -0.591 0.000 2.634 320 S HA 0.258 4.728 4.470 0.000 0.000 0.261 320 S C -1.945 172.397 174.600 -0.429 0.000 1.271 320 S CA -1.099 56.575 58.200 -0.877 0.000 0.985 320 S CB 0.670 62.673 63.200 -1.994 0.000 0.968 320 S HN 0.442 nan 8.310 nan 0.000 0.568 321 P HA -0.012 nan 4.420 nan 0.000 0.231 321 P C 0.636 177.889 177.300 -0.079 0.000 1.158 321 P CA 0.837 63.873 63.100 -0.107 0.000 0.763 321 P CB -0.157 31.500 31.700 -0.071 0.000 0.805 322 E N -1.652 118.406 120.200 -0.236 0.000 2.204 322 E HA -0.186 4.164 4.350 0.000 0.000 0.195 322 E C 0.888 177.307 176.600 -0.303 0.000 0.990 322 E CA 0.984 57.200 56.400 -0.307 0.000 0.821 322 E CB -0.501 28.988 29.700 -0.352 0.000 0.750 322 E HN 0.450 nan 8.360 nan 0.000 0.477 323 Y N -0.129 120.131 120.300 -0.068 0.000 2.529 323 Y HA 0.231 4.781 4.550 0.000 0.000 0.290 323 Y C 0.630 176.741 175.900 0.351 0.000 1.177 323 Y CA 0.404 58.552 58.100 0.080 0.000 1.305 323 Y CB 0.566 38.890 38.460 -0.227 0.000 1.047 323 Y HN -0.066 nan 8.280 nan 0.000 0.522 324 L N 0.409 121.826 121.223 0.323 0.000 2.811 324 L HA 0.178 4.518 4.340 0.000 0.000 0.251 324 L C -1.737 175.265 176.870 0.219 0.000 0.971 324 L CA -0.275 54.746 54.840 0.302 0.000 0.990 324 L CB 0.740 43.015 42.059 0.360 0.000 1.320 324 L HN 0.156 nan 8.230 nan 0.000 0.473 325 W N 4.158 125.394 121.300 -0.106 0.000 2.962 325 W HA 0.433 5.093 4.660 0.000 0.000 0.341 325 W C -1.509 174.926 176.519 -0.140 0.000 1.155 325 W CA -0.395 56.874 57.345 -0.126 0.000 1.165 325 W CB 2.308 31.664 29.460 -0.173 0.000 1.435 325 W HN 0.348 nan 8.180 nan 0.000 0.546 326 D N 3.054 123.073 120.400 -0.636 0.000 2.446 326 D HA 0.074 4.714 4.640 0.000 0.000 0.251 326 D C 0.715 176.814 176.300 -0.336 0.000 1.137 326 D CA -0.064 53.705 54.000 -0.385 0.000 0.890 326 D CB 1.612 42.188 40.800 -0.374 0.000 1.071 326 D HN 0.521 nan 8.370 nan 0.000 0.528 327 Q N 2.713 122.544 119.800 0.052 0.000 2.079 327 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 327 Q C 1.708 177.784 176.000 0.126 0.000 0.974 327 Q CA 1.399 57.342 55.803 0.233 0.000 0.840 327 Q CB 0.246 29.108 28.738 0.208 0.000 0.898 327 Q HN 0.601 nan 8.270 nan 0.000 0.430 328 Q N -0.162 119.666 119.800 0.048 0.000 2.061 328 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 328 Q C 1.963 177.970 176.000 0.012 0.000 0.984 328 Q CA 1.524 57.350 55.803 0.038 0.000 0.846 328 Q CB -0.083 28.666 28.738 0.018 0.000 0.902 328 Q HN 0.459 nan 8.270 nan 0.000 0.421 329 L N -0.216 120.975 121.223 -0.053 0.000 2.270 329 L HA 0.075 4.416 4.340 0.000 0.000 0.210 329 L C 1.376 178.190 176.870 -0.093 0.000 1.104 329 L CA 1.249 56.039 54.840 -0.083 0.000 0.804 329 L CB 0.306 42.284 42.059 -0.135 0.000 0.937 329 L HN 0.295 nan 8.230 nan 0.000 0.450 330 L N -1.999 119.157 121.223 -0.112 0.000 3.086 330 L HA 0.493 4.833 4.340 0.000 0.000 0.274 330 L C 1.180 178.259 176.870 0.347 0.000 1.184 330 L CA 0.131 54.965 54.840 -0.011 0.000 1.002 330 L CB -0.131 41.641 42.059 -0.479 0.000 1.383 330 L HN 0.282 nan 8.230 nan 0.000 0.582 331 G N 0.837 109.849 108.800 0.354 0.000 2.512 331 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 331 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 331 G C -1.182 174.074 174.900 0.594 0.000 1.199 331 G CA 0.106 45.456 45.100 0.415 0.000 0.941 331 G HN 0.176 nan 8.290 nan 0.000 0.569 332 W N 2.464 123.890 121.300 0.210 0.000 2.258 332 W HA 0.569 5.229 4.660 0.000 0.000 0.287 332 W C -2.380 174.134 176.519 -0.009 0.000 1.024 332 W CA -2.151 55.215 57.345 0.034 0.000 1.377 332 W CB -0.143 29.322 29.460 0.008 0.000 1.351 332 W HN 0.560 nan 8.180 nan 0.000 0.334 333 P HA 0.208 nan 4.420 nan 0.000 0.269 333 P C 0.834 178.251 177.300 0.194 0.000 1.215 333 P CA 0.400 63.627 63.100 0.211 0.000 0.780 333 P CB 0.956 32.765 31.700 0.183 0.000 0.898 334 A N 1.895 124.781 122.820 0.110 0.000 2.019 334 A HA -0.144 4.176 4.320 0.000 0.000 0.219 334 A C 2.051 179.667 177.584 0.053 0.000 1.164 334 A CA 1.632 53.703 52.037 0.057 0.000 0.644 334 A CB -1.280 17.731 19.000 0.018 0.000 0.805 334 A HN 0.466 nan 8.150 nan 0.000 0.449 335 V N -0.213 119.731 119.914 0.050 0.000 2.594 335 V HA 0.004 4.124 4.120 0.000 0.000 0.253 335 V C 0.743 176.861 176.094 0.039 0.000 1.069 335 V CA 1.069 63.370 62.300 0.002 0.000 1.082 335 V CB -0.345 31.491 31.823 0.022 0.000 0.680 335 V HN 0.454 nan 8.190 nan 0.000 0.469 336 L N 1.181 122.424 121.223 0.035 0.000 2.270 336 L HA 0.390 4.730 4.340 0.000 0.000 0.286 336 L C 1.387 178.345 176.870 0.147 0.000 1.059 336 L CA -0.156 54.671 54.840 -0.021 0.000 0.839 336 L CB 0.784 42.593 42.059 -0.417 0.000 1.221 336 L HN 0.159 nan 8.230 nan 0.000 0.431 337 R N 1.566 122.147 120.500 0.134 0.000 2.235 337 R HA 0.066 4.406 4.340 0.000 0.000 0.213 337 R C -0.098 176.324 176.300 0.204 0.000 1.059 337 R CA 0.750 56.955 56.100 0.175 0.000 0.997 337 R CB 0.152 30.504 30.300 0.087 0.000 0.884 337 R HN 0.493 nan 8.270 nan 0.000 0.462 338 K N 0.414 120.838 120.400 0.040 0.000 2.527 338 K HA 0.368 4.688 4.320 0.000 0.000 0.260 338 K C -1.317 175.061 176.600 -0.370 0.000 0.937 338 K CA -0.559 55.677 56.287 -0.084 0.000 0.826 338 K CB 2.438 34.910 32.500 -0.047 0.000 1.359 338 K HN -0.124 nan 8.250 nan 0.000 0.434 339 L N 4.009 124.930 121.223 -0.504 0.000 2.313 339 L HA 0.423 4.763 4.340 0.000 0.000 0.273 339 L C 0.930 177.619 176.870 -0.301 0.000 1.028 339 L CA -0.470 54.049 54.840 -0.535 0.000 0.871 339 L CB 0.829 42.428 42.059 -0.767 0.000 1.242 339 L HN 0.523 nan 8.230 nan 0.000 0.434 340 R N 1.853 122.202 120.500 -0.250 0.000 2.066 340 R HA 0.105 4.446 4.340 0.000 0.000 0.224 340 R C -0.139 176.172 176.300 0.018 0.000 1.122 340 R CA 1.002 57.009 56.100 -0.155 0.000 0.974 340 R CB 0.260 30.372 30.300 -0.314 0.000 0.871 340 R HN 0.250 nan 8.270 nan 0.000 0.435 341 F N 1.882 121.722 119.950 -0.183 0.000 2.539 341 F HA 0.304 4.831 4.527 0.001 0.000 0.328 341 F C -0.516 175.196 175.800 -0.147 0.000 1.148 341 F CA -0.979 56.871 58.000 -0.251 0.000 0.940 341 F CB 1.458 40.327 39.000 -0.219 0.000 1.194 341 F HN -0.072 nan 8.300 nan 0.000 0.438 342 T N 2.036 116.343 114.554 -0.411 0.000 2.910 342 T HA 0.914 5.264 4.350 0.000 0.000 0.287 342 T C -0.375 174.068 174.700 -0.429 0.000 1.050 342 T CA -0.856 61.052 62.100 -0.320 0.000 1.011 342 T CB 1.567 70.350 68.868 -0.142 0.000 1.195 342 T HN 0.774 nan 8.240 nan 0.000 0.540 343 A N 0.683 123.339 122.820 -0.273 0.000 2.316 343 A HA 0.655 4.975 4.320 0.000 0.000 0.284 343 A C -0.099 177.413 177.584 -0.120 0.000 1.115 343 A CA -0.744 51.156 52.037 -0.228 0.000 0.812 343 A CB 0.349 19.240 19.000 -0.181 0.000 1.064 343 A HN 0.840 nan 8.150 nan 0.000 0.489 344 V N 5.020 124.898 119.914 -0.060 0.000 2.348 344 V HA 0.288 4.408 4.120 0.000 0.000 0.270 344 V C -1.256 174.886 176.094 0.081 0.000 1.037 344 V CA -0.959 61.371 62.300 0.050 0.000 0.872 344 V CB 0.420 32.350 31.823 0.178 0.000 1.002 344 V HN 1.003 nan 8.190 nan 0.000 0.464 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.135 63.100 0.058 0.000 0.800 345 P CB 0.000 31.724 31.700 0.040 0.000 0.726