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 1q1t_1_C DATA FIRST_RESID 70 DATA SEQUENCE NQGTVNWSVE DIVKGINSNN LESQLQATQA ARKLLSREKQ PPIDNIIRAG DATA SEQUENCE LIPKFVSFLG KTDCSPIQFE SAWALTNIAS GTSEQTKAVV DGGAIPAFIS DATA SEQUENCE LLASPHAHIS EQAVWALGNI AGDGSAFRDL VIKHGAIDPL LALLAVPDLS DATA SEQUENCE TLACGYLRNL TWTLSNLCRN KNPAPPLDAV EQILPTLVRL LHHNDPEVLA DATA SEQUENCE DSCWAISYLT DGPNERIEMV VKKGVVPQLV KLLGATELPI VTPALRAIGN DATA SEQUENCE IVTGTDEQTQ KVIDAGALAV FPSLLTNPKT NIQKEATWTM SNITAGRQDQ DATA SEQUENCE IQQVVNHGLV PFLVGVLSKA DFKTQKEAAW AITNYTSGGT VEQIVYLVHC DATA SEQUENCE GIIEPLMNLL SAKDTKIIQV ILDAISNIFQ AAEKLGETEK LSIMIEECGG DATA SEQUENCE LDKIEALQRH ENESVYKASL NLIEKYF 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 70 N HA 0.000 nan 4.740 nan 0.000 0.220 70 N C 0.000 175.521 175.510 0.019 0.000 1.280 70 N CA 0.000 53.056 53.050 0.010 0.000 0.885 70 N CB 0.000 38.481 38.487 -0.011 0.000 1.341 71 Q N -0.597 119.221 119.800 0.031 0.000 2.268 71 Q HA -0.123 4.217 4.340 0.000 0.000 0.210 71 Q C 1.912 177.963 176.000 0.086 0.000 0.988 71 Q CA 2.029 57.859 55.803 0.046 0.000 0.883 71 Q CB -0.025 28.737 28.738 0.040 0.000 0.911 71 Q HN 0.430 nan 8.270 nan 0.000 0.430 72 G N 0.875 109.738 108.800 0.105 0.000 2.432 72 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 72 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 72 G C 1.325 176.459 174.900 0.390 0.000 1.135 72 G CA 1.276 46.493 45.100 0.195 0.000 0.767 72 G HN 0.487 nan 8.290 nan 0.000 0.550 73 T N -1.237 113.424 114.554 0.178 0.000 3.287 73 T HA 0.497 4.847 4.350 0.000 0.000 0.253 73 T C -0.099 174.542 174.700 -0.099 0.000 0.975 73 T CA -0.502 61.545 62.100 -0.089 0.000 0.912 73 T CB 0.426 69.070 68.868 -0.372 0.000 1.071 73 T HN -0.095 nan 8.240 nan 0.000 0.578 74 V N 2.672 122.670 119.914 0.140 0.000 2.350 74 V HA 0.431 4.551 4.120 0.000 0.000 0.276 74 V C 0.539 176.744 176.094 0.184 0.000 1.028 74 V CA -0.763 61.592 62.300 0.092 0.000 0.860 74 V CB 0.434 32.294 31.823 0.060 0.000 0.990 74 V HN 0.777 nan 8.190 nan 0.000 0.453 75 N N 3.732 122.507 118.700 0.126 0.000 2.746 75 N HA -0.183 4.558 4.740 0.000 0.000 0.250 75 N C -0.796 174.863 175.510 0.249 0.000 1.055 75 N CA 0.371 53.504 53.050 0.137 0.000 0.699 75 N CB -0.656 37.882 38.487 0.085 0.000 0.919 75 N HN 0.612 nan 8.380 nan 0.000 0.548 76 W N 0.658 121.943 121.300 -0.024 0.000 2.183 76 W HA 0.436 5.097 4.660 0.000 0.000 0.348 76 W C 1.127 177.639 176.519 -0.011 0.000 1.257 76 W CA -0.224 57.111 57.345 -0.016 0.000 1.324 76 W CB 0.273 29.725 29.460 -0.014 0.000 1.144 76 W HN 0.294 nan 8.180 nan 0.000 0.622 77 S N -0.371 115.457 115.700 0.213 0.000 2.646 77 S HA 0.303 4.773 4.470 0.000 0.000 0.276 77 S C 0.492 175.187 174.600 0.157 0.000 1.222 77 S CA -0.816 57.457 58.200 0.122 0.000 1.014 77 S CB 1.378 64.605 63.200 0.046 0.000 0.991 77 S HN 0.279 nan 8.310 nan 0.000 0.533 78 V N 2.098 122.076 119.914 0.106 0.000 2.392 78 V HA -0.215 3.905 4.120 0.000 0.000 0.249 78 V C 2.799 178.951 176.094 0.097 0.000 1.059 78 V CA 2.388 64.749 62.300 0.100 0.000 1.051 78 V CB -1.374 30.486 31.823 0.061 0.000 0.658 78 V HN 1.060 nan 8.190 nan 0.000 0.455 79 E N -0.192 120.048 120.200 0.068 0.000 2.150 79 E HA -0.256 4.094 4.350 0.000 0.000 0.193 79 E C 1.570 178.209 176.600 0.065 0.000 0.985 79 E CA 1.579 58.008 56.400 0.048 0.000 0.814 79 E CB -0.363 29.349 29.700 0.019 0.000 0.752 79 E HN 0.509 nan 8.360 nan 0.000 0.466 80 D N 1.171 121.619 120.400 0.081 0.000 2.144 80 D HA -0.060 4.580 4.640 0.000 0.000 0.200 80 D C 2.094 178.568 176.300 0.291 0.000 0.978 80 D CA 0.859 54.899 54.000 0.067 0.000 0.833 80 D CB -0.125 40.606 40.800 -0.116 0.000 0.961 80 D HN 0.289 nan 8.370 nan 0.000 0.470 81 I N 0.412 121.225 120.570 0.405 0.000 2.286 81 I HA -0.223 3.947 4.170 0.000 0.000 0.248 81 I C 2.300 178.547 176.117 0.215 0.000 1.115 81 I CA 0.579 62.103 61.300 0.373 0.000 1.392 81 I CB -0.054 38.088 38.000 0.236 0.000 1.065 81 I HN -0.104 nan 8.210 nan 0.000 0.418 82 V N 0.445 120.440 119.914 0.135 0.000 2.427 82 V HA -0.234 3.887 4.120 0.000 0.000 0.248 82 V C 2.546 178.687 176.094 0.078 0.000 1.051 82 V CA 1.475 63.815 62.300 0.067 0.000 1.048 82 V CB -0.680 31.161 31.823 0.030 0.000 0.666 82 V HN 0.326 nan 8.190 nan 0.000 0.456 83 K N 0.808 121.264 120.400 0.094 0.000 2.032 83 K HA -0.131 4.190 4.320 0.000 0.000 0.209 83 K C 2.199 178.863 176.600 0.107 0.000 1.048 83 K CA 1.761 58.093 56.287 0.076 0.000 0.927 83 K CB -0.979 31.549 32.500 0.047 0.000 0.712 83 K HN 0.521 nan 8.250 nan 0.000 0.441 84 G N 0.626 109.538 108.800 0.186 0.000 2.394 84 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 84 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 84 G C 1.726 176.719 174.900 0.155 0.000 1.165 84 G CA 0.361 45.583 45.100 0.203 0.000 0.784 84 G HN 0.251 nan 8.290 nan 0.000 0.535 85 I N 0.588 121.256 120.570 0.164 0.000 2.394 85 I HA -0.110 4.060 4.170 0.000 0.000 0.251 85 I C 2.221 178.422 176.117 0.141 0.000 1.136 85 I CA 0.809 62.222 61.300 0.188 0.000 1.425 85 I CB -0.118 37.980 38.000 0.164 0.000 1.079 85 I HN 0.201 nan 8.210 nan 0.000 0.425 86 N N 0.025 118.776 118.700 0.086 0.000 2.463 86 N HA -0.034 4.706 4.740 0.000 0.000 0.181 86 N C 0.746 176.289 175.510 0.055 0.000 1.078 86 N CA -0.006 53.076 53.050 0.054 0.000 0.902 86 N CB 0.248 38.752 38.487 0.028 0.000 0.970 86 N HN 0.267 nan 8.380 nan 0.000 0.451 87 S N 0.120 115.860 115.700 0.067 0.000 2.600 87 S HA 0.120 4.591 4.470 0.000 0.000 0.265 87 S C 0.490 175.122 174.600 0.052 0.000 1.325 87 S CA -0.399 57.833 58.200 0.052 0.000 1.002 87 S CB 0.999 64.233 63.200 0.055 0.000 0.921 87 S HN 0.067 nan 8.310 nan 0.000 0.554 88 N N 0.979 119.702 118.700 0.038 0.000 2.276 88 N HA 0.186 4.926 4.740 0.000 0.000 0.212 88 N C -0.662 174.865 175.510 0.028 0.000 1.127 88 N CA -0.078 52.994 53.050 0.037 0.000 0.834 88 N CB -0.033 38.470 38.487 0.028 0.000 1.014 88 N HN 0.563 nan 8.380 nan 0.000 0.491 89 N N 1.224 119.939 118.700 0.026 0.000 2.437 89 N HA 0.047 4.787 4.740 0.000 0.000 0.259 89 N C 0.717 176.223 175.510 -0.007 0.000 0.983 89 N CA -0.272 52.786 53.050 0.012 0.000 0.937 89 N CB 1.159 39.657 38.487 0.018 0.000 1.122 89 N HN 0.047 nan 8.380 nan 0.000 0.499 90 L N 4.107 125.314 121.223 -0.026 0.000 2.079 90 L HA -0.065 4.275 4.340 0.000 0.000 0.210 90 L C 1.888 178.702 176.870 -0.094 0.000 1.081 90 L CA 1.821 56.615 54.840 -0.076 0.000 0.752 90 L CB -0.219 41.800 42.059 -0.066 0.000 0.896 90 L HN 0.575 nan 8.230 nan 0.000 0.433 91 E N -0.605 119.566 120.200 -0.049 0.000 2.072 91 E HA -0.130 4.220 4.350 0.000 0.000 0.191 91 E C 2.281 178.867 176.600 -0.023 0.000 0.985 91 E CA 1.313 57.689 56.400 -0.039 0.000 0.801 91 E CB -0.249 29.443 29.700 -0.014 0.000 0.750 91 E HN 0.511 nan 8.360 nan 0.000 0.452 92 S N 1.350 117.053 115.700 0.005 0.000 2.368 92 S HA -0.187 4.283 4.470 0.000 0.000 0.225 92 S C 1.955 176.576 174.600 0.036 0.000 1.030 92 S CA 1.119 59.350 58.200 0.052 0.000 0.999 92 S CB -0.187 63.053 63.200 0.066 0.000 0.844 92 S HN 0.328 nan 8.310 nan 0.000 0.459 93 Q N 0.195 119.980 119.800 -0.024 0.000 2.124 93 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 93 Q C 2.265 178.167 176.000 -0.163 0.000 0.977 93 Q CA 1.129 56.886 55.803 -0.076 0.000 0.850 93 Q CB -0.351 28.259 28.738 -0.212 0.000 0.901 93 Q HN 0.376 nan 8.270 nan 0.000 0.429 94 L N 1.060 122.168 121.223 -0.190 0.000 2.017 94 L HA -0.213 4.127 4.340 0.000 0.000 0.208 94 L C 2.184 178.966 176.870 -0.146 0.000 1.073 94 L CA 1.801 56.532 54.840 -0.181 0.000 0.745 94 L CB -0.539 41.436 42.059 -0.139 0.000 0.894 94 L HN 0.164 nan 8.230 nan 0.000 0.432 95 Q N -0.042 119.695 119.800 -0.105 0.000 2.084 95 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 95 Q C 2.262 178.027 176.000 -0.392 0.000 0.978 95 Q CA 1.757 57.471 55.803 -0.148 0.000 0.844 95 Q CB -0.819 27.940 28.738 0.035 0.000 0.898 95 Q HN 0.662 nan 8.270 nan 0.000 0.426 96 A N 1.090 123.760 122.820 -0.249 0.000 1.930 96 A HA -0.120 4.200 4.320 0.000 0.000 0.217 96 A C 2.340 179.780 177.584 -0.240 0.000 1.175 96 A CA 1.803 53.645 52.037 -0.326 0.000 0.627 96 A CB -0.752 18.303 19.000 0.091 0.000 0.815 96 A HN 0.383 nan 8.150 nan 0.000 0.443 97 T N -0.461 114.039 114.554 -0.090 0.000 2.777 97 T HA -0.172 4.178 4.350 0.000 0.000 0.266 97 T C 2.065 176.603 174.700 -0.270 0.000 1.040 97 T CA 1.560 63.644 62.100 -0.027 0.000 1.141 97 T CB -0.223 68.674 68.868 0.050 0.000 0.868 97 T HN 0.674 nan 8.240 nan 0.000 0.444 98 Q N 0.789 120.400 119.800 -0.315 0.000 2.084 98 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 98 Q C 2.491 178.202 176.000 -0.482 0.000 0.978 98 Q CA 1.466 57.044 55.803 -0.376 0.000 0.844 98 Q CB -0.325 28.238 28.738 -0.291 0.000 0.898 98 Q HN 0.526 nan 8.270 nan 0.000 0.426 99 A N 0.772 123.207 122.820 -0.641 0.000 1.940 99 A HA -0.147 4.173 4.320 0.000 0.000 0.219 99 A C 2.281 179.593 177.584 -0.454 0.000 1.176 99 A CA 1.738 53.316 52.037 -0.765 0.000 0.631 99 A CB -1.004 17.014 19.000 -1.637 0.000 0.814 99 A HN 0.581 nan 8.150 nan 0.000 0.446 100 A N -0.237 122.374 122.820 -0.347 0.000 1.902 100 A HA -0.178 4.142 4.320 0.000 0.000 0.217 100 A C 2.281 179.673 177.584 -0.320 0.000 1.181 100 A CA 1.694 53.614 52.037 -0.195 0.000 0.623 100 A CB -0.546 18.451 19.000 -0.006 0.000 0.818 100 A HN 0.546 nan 8.150 nan 0.000 0.443 101 R N 0.110 120.320 120.500 -0.483 0.000 2.096 101 R HA -0.146 4.194 4.340 0.000 0.000 0.235 101 R C 1.857 177.761 176.300 -0.660 0.000 1.127 101 R CA 1.853 57.540 56.100 -0.687 0.000 0.968 101 R CB -0.269 29.485 30.300 -0.910 0.000 0.861 101 R HN 0.537 nan 8.270 nan 0.000 0.440 102 K N 0.312 120.407 120.400 -0.509 0.000 2.103 102 K HA -0.047 4.273 4.320 0.000 0.000 0.204 102 K C 2.207 178.662 176.600 -0.241 0.000 1.052 102 K CA 1.034 57.095 56.287 -0.378 0.000 0.945 102 K CB -0.046 32.275 32.500 -0.298 0.000 0.722 102 K HN 0.207 nan 8.250 nan 0.000 0.443 103 L N 0.834 121.937 121.223 -0.200 0.000 2.017 103 L HA -0.175 4.166 4.340 0.000 0.000 0.208 103 L C 2.155 178.958 176.870 -0.111 0.000 1.073 103 L CA 1.190 55.964 54.840 -0.110 0.000 0.745 103 L CB -0.409 41.611 42.059 -0.065 0.000 0.894 103 L HN 0.184 nan 8.230 nan 0.000 0.432 104 L N -1.090 120.037 121.223 -0.159 0.000 2.549 104 L HA -0.104 4.237 4.340 0.000 0.000 0.229 104 L C 1.768 178.566 176.870 -0.119 0.000 1.158 104 L CA 0.438 55.198 54.840 -0.133 0.000 0.842 104 L CB -0.236 41.720 42.059 -0.171 0.000 0.952 104 L HN 0.142 nan 8.230 nan 0.000 0.452 105 S N -1.097 114.508 115.700 -0.157 0.000 2.559 105 S HA 0.118 4.589 4.470 0.000 0.000 0.226 105 S C 0.566 175.155 174.600 -0.019 0.000 1.000 105 S CA -0.560 57.601 58.200 -0.066 0.000 0.948 105 S CB 0.062 63.182 63.200 -0.133 0.000 0.870 105 S HN 0.402 nan 8.310 nan 0.000 0.497 106 R N 1.821 122.299 120.500 -0.038 0.000 2.543 106 R HA 0.256 4.597 4.340 0.000 0.000 0.277 106 R C 0.781 177.085 176.300 0.008 0.000 1.074 106 R CA -0.191 55.901 56.100 -0.013 0.000 1.076 106 R CB 0.483 30.773 30.300 -0.017 0.000 0.993 106 R HN 0.154 nan 8.270 nan 0.000 0.459 107 E N 1.809 122.019 120.200 0.017 0.000 2.208 107 E HA -0.211 4.139 4.350 0.000 0.000 0.202 107 E C -0.443 176.169 176.600 0.019 0.000 1.014 107 E CA 1.531 57.945 56.400 0.023 0.000 0.819 107 E CB 0.254 29.967 29.700 0.022 0.000 0.735 107 E HN 0.566 nan 8.360 nan 0.000 0.469 108 K N 0.177 120.585 120.400 0.014 0.000 2.507 108 K HA 0.240 4.561 4.320 0.000 0.000 0.251 108 K C -0.985 175.621 176.600 0.011 0.000 0.943 108 K CA -0.633 55.662 56.287 0.013 0.000 0.794 108 K CB 1.666 34.174 32.500 0.013 0.000 1.188 108 K HN -0.036 nan 8.250 nan 0.000 0.428 109 Q N 1.291 121.098 119.800 0.012 0.000 2.430 109 Q HA -0.142 4.199 4.340 0.000 0.000 0.365 109 Q C -2.267 173.738 176.000 0.008 0.000 1.399 109 Q CA 0.043 55.853 55.803 0.011 0.000 1.050 109 Q CB -1.360 27.385 28.738 0.012 0.000 1.201 109 Q HN 0.491 nan 8.270 nan 0.000 0.320 110 P HA 0.090 nan 4.420 nan 0.000 0.275 110 P C -2.274 175.028 177.300 0.004 0.000 1.227 110 P CA -1.343 61.755 63.100 -0.004 0.000 0.781 110 P CB 0.525 32.219 31.700 -0.011 0.000 0.906 111 P HA 0.149 nan 4.420 nan 0.000 0.231 111 P C 1.221 178.533 177.300 0.019 0.000 1.756 111 P CA -0.064 63.045 63.100 0.014 0.000 0.990 111 P CB -0.433 31.277 31.700 0.017 0.000 1.973 112 I N 0.184 120.766 120.570 0.019 0.000 2.163 112 I HA -0.237 3.933 4.170 0.000 0.000 0.243 112 I C 1.900 178.037 176.117 0.032 0.000 1.085 112 I CA 1.515 62.831 61.300 0.027 0.000 1.347 112 I CB -0.383 37.634 38.000 0.027 0.000 1.044 112 I HN 0.099 nan 8.210 nan 0.000 0.408 113 D N 0.690 121.106 120.400 0.026 0.000 2.144 113 D HA -0.131 4.509 4.640 0.000 0.000 0.200 113 D C 1.899 178.211 176.300 0.021 0.000 0.978 113 D CA 0.956 54.970 54.000 0.024 0.000 0.833 113 D CB -0.412 40.400 40.800 0.020 0.000 0.961 113 D HN 0.342 nan 8.370 nan 0.000 0.470 114 N N 0.974 119.687 118.700 0.022 0.000 2.104 114 N HA -0.119 4.621 4.740 0.000 0.000 0.190 114 N C 1.904 177.428 175.510 0.024 0.000 1.024 114 N CA 0.544 53.606 53.050 0.021 0.000 0.853 114 N CB -0.088 38.413 38.487 0.024 0.000 1.008 114 N HN 0.222 nan 8.380 nan 0.000 0.424 115 I N 1.455 122.047 120.570 0.037 0.000 2.252 115 I HA -0.146 4.024 4.170 0.000 0.000 0.245 115 I C 2.279 178.411 176.117 0.026 0.000 1.102 115 I CA 0.740 62.072 61.300 0.053 0.000 1.385 115 I CB -0.898 37.164 38.000 0.104 0.000 1.064 115 I HN 0.058 nan 8.210 nan 0.000 0.414 116 I N 0.231 120.817 120.570 0.026 0.000 2.202 116 I HA -0.258 3.913 4.170 0.000 0.000 0.242 116 I C 2.742 178.851 176.117 -0.013 0.000 1.091 116 I CA 1.052 62.356 61.300 0.008 0.000 1.368 116 I CB -0.416 37.596 38.000 0.019 0.000 1.058 116 I HN 0.138 nan 8.210 nan 0.000 0.410 117 R N 0.720 121.218 120.500 -0.004 0.000 2.127 117 R HA -0.134 4.206 4.340 0.000 0.000 0.238 117 R C 2.095 178.382 176.300 -0.021 0.000 1.134 117 R CA 1.383 57.477 56.100 -0.009 0.000 0.975 117 R CB -0.250 30.049 30.300 -0.001 0.000 0.865 117 R HN 0.362 nan 8.270 nan 0.000 0.447 118 A N -0.117 122.688 122.820 -0.026 0.000 2.235 118 A HA 0.151 4.471 4.320 0.000 0.000 0.208 118 A C 1.154 178.694 177.584 -0.074 0.000 1.172 118 A CA 0.730 52.743 52.037 -0.039 0.000 0.786 118 A CB -0.200 18.783 19.000 -0.028 0.000 0.804 118 A HN 0.450 nan 8.150 nan 0.000 0.479 119 G N -0.821 107.929 108.800 -0.083 0.000 2.246 119 G HA2 -0.251 3.709 3.960 0.000 0.000 0.273 119 G HA3 -0.251 3.709 3.960 0.000 0.000 0.273 119 G C 0.542 175.318 174.900 -0.207 0.000 1.055 119 G CA 0.527 45.557 45.100 -0.117 0.000 0.851 119 G HN 0.484 nan 8.290 nan 0.000 0.500 120 L N -0.745 120.312 121.223 -0.276 0.000 2.446 120 L HA 0.249 4.589 4.340 0.000 0.000 0.219 120 L C 2.890 179.309 176.870 -0.751 0.000 1.116 120 L CA 0.187 54.671 54.840 -0.594 0.000 0.844 120 L CB -0.232 41.403 42.059 -0.706 0.000 0.970 120 L HN 0.415 nan 8.230 nan 0.000 0.457 121 I N 0.783 121.157 120.570 -0.326 0.000 2.151 121 I HA -0.237 3.933 4.170 0.000 0.000 0.243 121 I C -0.289 175.710 176.117 -0.198 0.000 1.080 121 I CA 1.694 62.910 61.300 -0.140 0.000 1.339 121 I CB -1.363 36.615 38.000 -0.036 0.000 1.039 121 I HN 0.209 nan 8.210 nan 0.000 0.409 122 P HA -0.176 nan 4.420 nan 0.000 0.216 122 P C 1.330 178.435 177.300 -0.324 0.000 1.150 122 P CA 1.347 64.318 63.100 -0.215 0.000 0.837 122 P CB -0.040 31.554 31.700 -0.176 0.000 0.786 123 K N -1.263 118.848 120.400 -0.482 0.000 2.025 123 K HA -0.057 4.263 4.320 0.000 0.000 0.207 123 K C 2.008 178.030 176.600 -0.963 0.000 1.049 123 K CA 1.318 57.151 56.287 -0.756 0.000 0.933 123 K CB -1.309 30.736 32.500 -0.758 0.000 0.714 123 K HN 0.160 nan 8.250 nan 0.000 0.438 124 F N 1.621 121.241 119.950 -0.550 0.000 2.095 124 F HA -0.161 4.366 4.527 0.000 0.000 0.298 124 F C 2.578 178.199 175.800 -0.298 0.000 1.104 124 F CA 0.418 58.214 58.000 -0.340 0.000 1.232 124 F CB -1.445 37.471 39.000 -0.140 0.000 0.987 124 F HN -0.268 nan 8.300 nan 0.000 0.475 125 V N -0.712 119.147 119.914 -0.092 0.000 2.332 125 V HA -0.311 3.809 4.120 0.000 0.000 0.248 125 V C 2.626 178.622 176.094 -0.162 0.000 1.055 125 V CA 2.078 64.282 62.300 -0.160 0.000 1.038 125 V CB -0.998 30.733 31.823 -0.153 0.000 0.651 125 V HN 0.463 nan 8.190 nan 0.000 0.450 126 S N -0.284 115.279 115.700 -0.227 0.000 2.368 126 S HA -0.172 4.298 4.470 0.000 0.000 0.225 126 S C 1.777 176.379 174.600 0.004 0.000 1.030 126 S CA 1.593 59.692 58.200 -0.169 0.000 0.999 126 S CB -0.370 62.667 63.200 -0.271 0.000 0.844 126 S HN 0.515 nan 8.310 nan 0.000 0.459 127 F N 1.751 121.707 119.950 0.010 0.000 2.451 127 F HA 0.206 4.734 4.527 0.000 0.000 0.299 127 F C 1.863 177.657 175.800 -0.011 0.000 1.101 127 F CA -0.235 57.776 58.000 0.017 0.000 1.436 127 F CB -0.912 38.123 39.000 0.059 0.000 1.074 127 F HN 0.219 nan 8.300 nan 0.000 0.553 128 L N -0.674 120.608 121.223 0.099 0.000 2.141 128 L HA -0.103 4.237 4.340 0.000 0.000 0.209 128 L C 2.447 179.329 176.870 0.020 0.000 1.094 128 L CA 1.346 56.181 54.840 -0.007 0.000 0.763 128 L CB -1.031 40.907 42.059 -0.201 0.000 0.908 128 L HN 0.231 nan 8.230 nan 0.000 0.437 129 G N -0.626 108.194 108.800 0.034 0.000 2.985 129 G HA2 -0.064 3.896 3.960 0.000 0.000 0.209 129 G HA3 -0.064 3.896 3.960 0.000 0.000 0.209 129 G C 0.740 175.678 174.900 0.064 0.000 1.165 129 G CA -0.282 44.841 45.100 0.038 0.000 0.776 129 G HN 0.194 nan 8.290 nan 0.000 0.541 130 K N 1.634 122.089 120.400 0.091 0.000 2.121 130 K HA 0.145 4.465 4.320 0.000 0.000 0.235 130 K C 1.176 177.814 176.600 0.062 0.000 1.200 130 K CA -0.193 56.141 56.287 0.078 0.000 1.115 130 K CB 0.220 32.770 32.500 0.083 0.000 1.474 130 K HN 0.026 nan 8.250 nan 0.000 0.295 131 T N 0.984 115.574 114.554 0.061 0.000 2.778 131 T HA -0.183 4.167 4.350 0.000 0.000 0.269 131 T C 1.340 176.081 174.700 0.067 0.000 1.050 131 T CA 1.771 63.912 62.100 0.068 0.000 1.137 131 T CB -0.149 68.753 68.868 0.057 0.000 0.860 131 T HN 0.614 nan 8.240 nan 0.000 0.468 132 D N -0.195 120.234 120.400 0.049 0.000 2.347 132 D HA -0.018 4.622 4.640 0.000 0.000 0.215 132 D C 0.901 177.218 176.300 0.028 0.000 0.976 132 D CA 0.200 54.223 54.000 0.039 0.000 0.884 132 D CB -0.410 40.407 40.800 0.028 0.000 0.915 132 D HN 0.402 nan 8.370 nan 0.000 0.526 133 C N 2.315 121.628 119.300 0.021 0.000 3.335 133 C HA 0.356 4.816 4.460 0.000 0.000 0.217 133 C C 1.995 176.983 174.990 -0.003 0.000 1.330 133 C CA -0.053 58.962 59.018 -0.005 0.000 1.470 133 C CB -1.069 26.648 27.740 -0.038 0.000 1.806 133 C HN 0.323 nan 8.230 nan 0.000 0.468 134 S N 2.826 118.520 115.700 -0.010 0.000 2.402 134 S HA -0.105 4.365 4.470 0.000 0.000 0.233 134 S C -0.831 173.752 174.600 -0.028 0.000 1.030 134 S CA 1.792 59.960 58.200 -0.052 0.000 1.003 134 S CB -1.126 61.907 63.200 -0.279 0.000 0.813 134 S HN 0.628 nan 8.310 nan 0.000 0.477 135 P HA 0.042 nan 4.420 nan 0.000 0.217 135 P C 1.609 178.958 177.300 0.081 0.000 1.150 135 P CA 0.803 63.934 63.100 0.052 0.000 0.832 135 P CB -0.092 31.613 31.700 0.009 0.000 0.787 136 I N -1.015 119.555 120.570 -0.000 0.000 2.546 136 I HA -0.217 3.953 4.170 0.000 0.000 0.255 136 I C 2.069 178.216 176.117 0.051 0.000 1.163 136 I CA 1.181 62.455 61.300 -0.044 0.000 1.457 136 I CB -0.098 37.771 38.000 -0.218 0.000 1.092 136 I HN -0.052 nan 8.210 nan 0.000 0.434 137 Q N -0.169 119.680 119.800 0.082 0.000 2.050 137 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 137 Q C 2.120 178.210 176.000 0.149 0.000 0.980 137 Q CA 1.950 57.820 55.803 0.112 0.000 0.840 137 Q CB -0.253 28.544 28.738 0.098 0.000 0.898 137 Q HN 0.512 nan 8.270 nan 0.000 0.424 138 F N 1.925 121.879 119.950 0.005 0.000 2.113 138 F HA -0.166 4.362 4.527 0.000 0.000 0.297 138 F C 2.074 177.939 175.800 0.109 0.000 1.103 138 F CA 1.277 59.301 58.000 0.040 0.000 1.248 138 F CB 0.022 39.044 39.000 0.036 0.000 0.999 138 F HN -0.040 nan 8.300 nan 0.000 0.475 139 E N 0.377 120.563 120.200 -0.023 0.000 2.051 139 E HA -0.186 4.164 4.350 0.000 0.000 0.192 139 E C 2.492 178.927 176.600 -0.274 0.000 0.991 139 E CA 1.717 57.989 56.400 -0.214 0.000 0.799 139 E CB -0.903 28.709 29.700 -0.147 0.000 0.748 139 E HN 0.532 nan 8.360 nan 0.000 0.449 140 S N 0.931 116.542 115.700 -0.150 0.000 2.402 140 S HA -0.011 4.459 4.470 0.000 0.000 0.229 140 S C 2.222 176.739 174.600 -0.139 0.000 1.021 140 S CA 1.034 59.103 58.200 -0.218 0.000 0.974 140 S CB -0.171 63.092 63.200 0.105 0.000 0.800 140 S HN 0.258 nan 8.310 nan 0.000 0.484 141 A N 1.115 123.930 122.820 -0.008 0.000 1.930 141 A HA -0.030 4.290 4.320 0.000 0.000 0.217 141 A C 1.901 179.550 177.584 0.108 0.000 1.175 141 A CA 1.285 53.441 52.037 0.199 0.000 0.627 141 A CB -1.124 18.038 19.000 0.270 0.000 0.815 141 A HN 0.774 nan 8.150 nan 0.000 0.443 142 W N 0.764 121.843 121.300 -0.369 0.000 2.409 142 W HA 0.042 4.702 4.660 0.000 0.000 0.299 142 W C 2.370 178.646 176.519 -0.405 0.000 1.203 142 W CA 1.202 58.253 57.345 -0.490 0.000 1.298 142 W CB -0.701 28.337 29.460 -0.703 0.000 1.127 142 W HN 0.378 nan 8.180 nan 0.000 0.528 143 A N 0.784 123.448 122.820 -0.259 0.000 1.877 143 A HA -0.187 4.134 4.320 0.000 0.000 0.216 143 A C 2.291 179.757 177.584 -0.197 0.000 1.186 143 A CA 1.934 53.731 52.037 -0.399 0.000 0.620 143 A CB -1.124 17.373 19.000 -0.838 0.000 0.822 143 A HN 0.297 nan 8.150 nan 0.000 0.443 144 L N -0.834 120.330 121.223 -0.099 0.000 2.093 144 L HA -0.151 4.190 4.340 0.000 0.000 0.208 144 L C 2.784 179.702 176.870 0.080 0.000 1.085 144 L CA 1.641 56.532 54.840 0.084 0.000 0.755 144 L CB -0.831 41.376 42.059 0.246 0.000 0.904 144 L HN 0.359 nan 8.230 nan 0.000 0.435 145 T N -0.330 114.233 114.554 0.017 0.000 2.684 145 T HA -0.160 4.191 4.350 0.000 0.000 0.267 145 T C 1.662 176.300 174.700 -0.102 0.000 1.036 145 T CA 1.649 63.672 62.100 -0.128 0.000 1.148 145 T CB -0.220 68.431 68.868 -0.363 0.000 0.863 145 T HN 0.292 nan 8.240 nan 0.000 0.436 146 N N 0.822 119.475 118.700 -0.078 0.000 2.244 146 N HA 0.095 4.835 4.740 0.000 0.000 0.183 146 N C 1.787 177.293 175.510 -0.005 0.000 1.016 146 N CA 0.645 53.669 53.050 -0.044 0.000 0.866 146 N CB -0.375 38.091 38.487 -0.035 0.000 0.980 146 N HN 0.397 nan 8.380 nan 0.000 0.430 147 I N 0.588 121.160 120.570 0.003 0.000 2.202 147 I HA -0.197 3.973 4.170 0.000 0.000 0.242 147 I C 2.092 178.235 176.117 0.043 0.000 1.091 147 I CA 0.944 62.263 61.300 0.032 0.000 1.368 147 I CB -0.314 37.720 38.000 0.057 0.000 1.058 147 I HN 0.063 nan 8.210 nan 0.000 0.410 148 A N 0.540 123.385 122.820 0.043 0.000 2.125 148 A HA -0.190 4.130 4.320 0.000 0.000 0.219 148 A C 2.311 179.939 177.584 0.074 0.000 1.156 148 A CA 1.845 53.911 52.037 0.048 0.000 0.671 148 A CB -0.700 18.319 19.000 0.030 0.000 0.794 148 A HN 0.546 nan 8.150 nan 0.000 0.459 149 S N -0.843 114.902 115.700 0.075 0.000 2.603 149 S HA 0.325 4.796 4.470 0.000 0.000 0.220 149 S C 1.152 175.804 174.600 0.086 0.000 0.967 149 S CA 0.369 58.634 58.200 0.108 0.000 0.920 149 S CB -0.500 62.766 63.200 0.110 0.000 0.773 149 S HN 0.616 nan 8.310 nan 0.000 0.529 150 G N 1.761 110.603 108.800 0.070 0.000 2.666 150 G HA2 0.428 4.388 3.960 0.000 0.000 0.207 150 G HA3 0.428 4.388 3.960 0.000 0.000 0.207 150 G C 0.278 175.218 174.900 0.066 0.000 1.481 150 G CA 0.032 45.169 45.100 0.060 0.000 1.071 150 G HN 0.540 nan 8.290 nan 0.000 0.572 151 T N -2.424 112.165 114.554 0.058 0.000 2.726 151 T HA 0.219 4.569 4.350 0.000 0.000 0.294 151 T C 1.582 176.329 174.700 0.078 0.000 1.013 151 T CA 0.511 62.645 62.100 0.057 0.000 0.996 151 T CB 0.926 69.821 68.868 0.045 0.000 1.016 151 T HN 0.216 nan 8.240 nan 0.000 0.529 152 S N 0.157 115.902 115.700 0.075 0.000 2.370 152 S HA -0.138 4.332 4.470 0.000 0.000 0.226 152 S C 1.961 176.641 174.600 0.133 0.000 1.033 152 S CA 1.576 59.841 58.200 0.108 0.000 1.011 152 S CB -0.620 62.611 63.200 0.052 0.000 0.852 152 S HN 0.899 nan 8.310 nan 0.000 0.457 153 E N 1.520 121.772 120.200 0.087 0.000 2.077 153 E HA -0.150 4.200 4.350 0.000 0.000 0.193 153 E C 2.125 178.777 176.600 0.087 0.000 0.989 153 E CA 1.400 57.850 56.400 0.083 0.000 0.800 153 E CB -0.241 29.490 29.700 0.053 0.000 0.746 153 E HN 0.586 nan 8.360 nan 0.000 0.452 154 Q N -0.828 119.017 119.800 0.076 0.000 2.079 154 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 154 Q C 2.200 178.243 176.000 0.071 0.000 0.974 154 Q CA 1.802 57.644 55.803 0.065 0.000 0.840 154 Q CB -0.146 28.626 28.738 0.056 0.000 0.898 154 Q HN 0.257 nan 8.270 nan 0.000 0.430 155 T N 1.344 115.955 114.554 0.096 0.000 2.788 155 T HA -0.162 4.188 4.350 0.000 0.000 0.268 155 T C 1.700 176.424 174.700 0.040 0.000 1.044 155 T CA 1.352 63.499 62.100 0.078 0.000 1.139 155 T CB -0.105 68.850 68.868 0.145 0.000 0.867 155 T HN 0.247 nan 8.240 nan 0.000 0.454 156 K N 1.130 121.638 120.400 0.181 0.000 2.097 156 K HA -0.006 4.314 4.320 0.000 0.000 0.206 156 K C 2.473 179.115 176.600 0.069 0.000 1.049 156 K CA 1.140 57.560 56.287 0.221 0.000 0.933 156 K CB -0.299 32.386 32.500 0.309 0.000 0.717 156 K HN 0.274 nan 8.250 nan 0.000 0.442 157 A N 0.631 123.485 122.820 0.056 0.000 1.978 157 A HA -0.105 4.215 4.320 0.000 0.000 0.220 157 A C 2.159 179.745 177.584 0.002 0.000 1.170 157 A CA 1.594 53.649 52.037 0.029 0.000 0.636 157 A CB -0.462 18.558 19.000 0.032 0.000 0.810 157 A HN 0.186 nan 8.150 nan 0.000 0.448 158 V N -0.674 119.235 119.914 -0.009 0.000 2.323 158 V HA -0.177 3.943 4.120 0.000 0.000 0.244 158 V C 2.550 178.602 176.094 -0.070 0.000 1.041 158 V CA 1.771 64.064 62.300 -0.012 0.000 1.025 158 V CB -0.643 31.192 31.823 0.020 0.000 0.656 158 V HN 0.363 nan 8.190 nan 0.000 0.451 159 V N 0.336 120.145 119.914 -0.174 0.000 2.343 159 V HA -0.258 3.862 4.120 0.000 0.000 0.247 159 V C 2.236 178.265 176.094 -0.109 0.000 1.051 159 V CA 2.167 64.315 62.300 -0.254 0.000 1.036 159 V CB -0.754 30.698 31.823 -0.619 0.000 0.654 159 V HN 0.530 nan 8.190 nan 0.000 0.451 160 D N 0.847 121.219 120.400 -0.047 0.000 2.221 160 D HA -0.101 4.539 4.640 0.000 0.000 0.204 160 D C 2.068 178.355 176.300 -0.021 0.000 0.982 160 D CA 1.454 55.451 54.000 -0.004 0.000 0.857 160 D CB -0.429 40.383 40.800 0.020 0.000 0.934 160 D HN 0.505 nan 8.370 nan 0.000 0.475 161 G N -0.947 107.829 108.800 -0.039 0.000 2.920 161 G HA2 0.244 4.204 3.960 0.000 0.000 0.208 161 G HA3 0.244 4.204 3.960 0.000 0.000 0.208 161 G C 1.184 176.047 174.900 -0.062 0.000 1.159 161 G CA 0.431 45.499 45.100 -0.053 0.000 0.784 161 G HN 0.429 nan 8.290 nan 0.000 0.535 162 G N -0.960 107.806 108.800 -0.058 0.000 2.136 162 G HA2 -0.018 3.942 3.960 0.000 0.000 0.242 162 G HA3 -0.018 3.942 3.960 0.000 0.000 0.242 162 G C 1.240 176.084 174.900 -0.093 0.000 0.989 162 G CA 0.869 45.935 45.100 -0.057 0.000 0.682 162 G HN 1.099 nan 8.290 nan 0.000 0.522 163 A N -0.143 122.613 122.820 -0.106 0.000 1.972 163 A HA 0.206 4.526 4.320 0.000 0.000 0.219 163 A C 2.368 179.922 177.584 -0.050 0.000 1.169 163 A CA 1.732 53.685 52.037 -0.140 0.000 0.635 163 A CB -0.280 18.702 19.000 -0.031 0.000 0.810 163 A HN 0.760 nan 8.150 nan 0.000 0.446 164 I N 0.539 121.058 120.570 -0.085 0.000 2.069 164 I HA -0.212 3.958 4.170 0.000 0.000 0.237 164 I C -0.166 175.896 176.117 -0.092 0.000 1.053 164 I CA 2.061 63.274 61.300 -0.145 0.000 1.311 164 I CB -1.250 36.441 38.000 -0.515 0.000 1.030 164 I HN 0.276 nan 8.210 nan 0.000 0.398 165 P HA -0.166 nan 4.420 nan 0.000 0.218 165 P C 1.352 178.674 177.300 0.037 0.000 1.149 165 P CA 2.040 65.177 63.100 0.063 0.000 0.817 165 P CB -0.026 31.768 31.700 0.157 0.000 0.785 166 A N -0.506 122.292 122.820 -0.036 0.000 1.902 166 A HA -0.155 4.166 4.320 0.000 0.000 0.217 166 A C 2.051 179.596 177.584 -0.066 0.000 1.181 166 A CA 1.291 53.271 52.037 -0.096 0.000 0.623 166 A CB -1.702 17.162 19.000 -0.226 0.000 0.818 166 A HN 0.031 nan 8.150 nan 0.000 0.443 167 F N -0.009 119.942 119.950 0.001 0.000 2.234 167 F HA -0.017 4.510 4.527 0.000 0.000 0.299 167 F C 2.097 177.913 175.800 0.028 0.000 1.087 167 F CA 0.598 58.607 58.000 0.015 0.000 1.340 167 F CB -0.360 38.640 39.000 -0.001 0.000 1.031 167 F HN 0.127 nan 8.300 nan 0.000 0.500 168 I N -1.290 119.403 120.570 0.204 0.000 2.315 168 I HA -0.277 3.893 4.170 0.000 0.000 0.248 168 I C 2.322 178.510 176.117 0.117 0.000 1.117 168 I CA 1.120 62.504 61.300 0.140 0.000 1.404 168 I CB -0.590 37.479 38.000 0.114 0.000 1.071 168 I HN -0.034 nan 8.210 nan 0.000 0.419 169 S N 0.788 116.547 115.700 0.099 0.000 2.399 169 S HA -0.062 4.408 4.470 0.000 0.000 0.231 169 S C 1.936 176.590 174.600 0.090 0.000 1.022 169 S CA 1.034 59.280 58.200 0.077 0.000 0.983 169 S CB -0.215 63.017 63.200 0.054 0.000 0.803 169 S HN 0.373 nan 8.310 nan 0.000 0.480 170 L N 1.079 122.374 121.223 0.120 0.000 2.376 170 L HA 0.032 4.373 4.340 0.000 0.000 0.219 170 L C 1.799 178.756 176.870 0.145 0.000 1.133 170 L CA 0.480 55.404 54.840 0.140 0.000 0.816 170 L CB -0.447 41.728 42.059 0.194 0.000 0.933 170 L HN 0.326 nan 8.230 nan 0.000 0.449 171 L N -0.175 121.134 121.223 0.142 0.000 2.187 171 L HA -0.175 4.166 4.340 0.000 0.000 0.213 171 L C 2.328 179.264 176.870 0.110 0.000 1.100 171 L CA 1.038 55.958 54.840 0.133 0.000 0.765 171 L CB -0.477 41.650 42.059 0.112 0.000 0.904 171 L HN 0.245 nan 8.230 nan 0.000 0.437 172 A N -1.189 121.682 122.820 0.086 0.000 2.337 172 A HA 0.078 4.398 4.320 0.000 0.000 0.227 172 A C 1.130 178.739 177.584 0.041 0.000 1.259 172 A CA -0.063 52.011 52.037 0.060 0.000 0.870 172 A CB -0.161 18.868 19.000 0.048 0.000 0.927 172 A HN 0.236 nan 8.150 nan 0.000 0.497 173 S N 0.483 116.216 115.700 0.056 0.000 2.558 173 S HA 0.172 4.642 4.470 0.000 0.000 0.287 173 S C -1.302 173.272 174.600 -0.044 0.000 1.321 173 S CA -0.583 57.636 58.200 0.031 0.000 1.048 173 S CB 0.606 63.858 63.200 0.086 0.000 0.844 173 S HN 0.253 nan 8.310 nan 0.000 0.512 174 P HA 0.068 nan 4.420 nan 0.000 0.233 174 P C -0.492 176.609 177.300 -0.332 0.000 1.167 174 P CA 0.729 63.666 63.100 -0.273 0.000 0.770 174 P CB 0.045 31.518 31.700 -0.378 0.000 0.837 175 H N -0.493 118.575 119.070 -0.003 0.000 2.640 175 H HA 0.353 4.910 4.556 0.000 0.000 0.297 175 H C 1.271 176.584 175.328 -0.026 0.000 1.073 175 H CA -0.433 55.622 56.048 0.012 0.000 1.305 175 H CB 1.251 30.997 29.762 -0.026 0.000 1.404 175 H HN -0.040 nan 8.280 nan 0.000 0.459 176 A N 4.128 126.985 122.820 0.062 0.000 1.908 176 A HA -0.244 4.077 4.320 0.000 0.000 0.218 176 A C 2.060 179.624 177.584 -0.033 0.000 1.181 176 A CA 1.753 53.720 52.037 -0.116 0.000 0.627 176 A CB -0.691 18.159 19.000 -0.249 0.000 0.818 176 A HN 0.869 nan 8.150 nan 0.000 0.445 177 H N -0.938 118.083 119.070 -0.083 0.000 2.457 177 H HA 0.070 4.627 4.556 0.000 0.000 0.294 177 H C 1.816 177.226 175.328 0.137 0.000 1.064 177 H CA 1.368 57.388 56.048 -0.047 0.000 1.330 177 H CB -0.656 28.937 29.762 -0.282 0.000 1.395 177 H HN 0.509 nan 8.280 nan 0.000 0.541 178 I N 0.515 120.881 120.570 -0.339 0.000 2.400 178 I HA -0.182 3.988 4.170 0.000 0.000 0.248 178 I C 2.755 178.953 176.117 0.136 0.000 1.109 178 I CA 0.954 62.219 61.300 -0.058 0.000 1.425 178 I CB -0.198 37.734 38.000 -0.114 0.000 1.094 178 I HN 0.240 nan 8.210 nan 0.000 0.425 179 S N 0.671 116.446 115.700 0.125 0.000 2.368 179 S HA -0.280 4.190 4.470 0.000 0.000 0.225 179 S C 2.025 176.801 174.600 0.293 0.000 1.030 179 S CA 1.972 60.291 58.200 0.198 0.000 0.999 179 S CB -0.252 63.057 63.200 0.182 0.000 0.844 179 S HN 0.480 nan 8.310 nan 0.000 0.459 180 E N -0.239 120.182 120.200 0.368 0.000 2.110 180 E HA -0.189 4.161 4.350 0.000 0.000 0.193 180 E C 2.229 179.026 176.600 0.328 0.000 0.988 180 E CA 1.142 57.820 56.400 0.463 0.000 0.804 180 E CB -0.170 29.839 29.700 0.516 0.000 0.745 180 E HN 0.435 nan 8.360 nan 0.000 0.458 181 Q N 0.031 119.999 119.800 0.280 0.000 2.084 181 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 181 Q C 2.126 178.186 176.000 0.099 0.000 0.978 181 Q CA 1.444 57.358 55.803 0.184 0.000 0.844 181 Q CB -0.364 28.470 28.738 0.161 0.000 0.898 181 Q HN 0.409 nan 8.270 nan 0.000 0.426 182 A N 0.121 123.034 122.820 0.154 0.000 1.902 182 A HA -0.129 4.191 4.320 0.000 0.000 0.217 182 A C 2.433 179.985 177.584 -0.053 0.000 1.181 182 A CA 1.539 53.616 52.037 0.067 0.000 0.623 182 A CB -0.700 18.469 19.000 0.282 0.000 0.818 182 A HN 0.213 nan 8.150 nan 0.000 0.443 183 V N -1.409 118.557 119.914 0.087 0.000 2.287 183 V HA -0.264 3.856 4.120 0.000 0.000 0.248 183 V C 2.278 178.446 176.094 0.123 0.000 1.053 183 V CA 1.937 64.280 62.300 0.072 0.000 1.027 183 V CB -0.892 30.975 31.823 0.073 0.000 0.646 183 V HN 0.852 nan 8.190 nan 0.000 0.447 184 W N 1.019 122.308 121.300 -0.019 0.000 2.354 184 W HA -0.222 4.438 4.660 0.001 0.000 0.315 184 W C 2.605 179.104 176.519 -0.033 0.000 1.206 184 W CA 2.418 59.796 57.345 0.055 0.000 1.290 184 W CB -0.900 28.541 29.460 -0.033 0.000 1.152 184 W HN 0.280 nan 8.180 nan 0.000 0.489 185 A N 0.655 123.471 122.820 -0.007 0.000 1.883 185 A HA -0.226 4.094 4.320 0.000 0.000 0.217 185 A C 2.324 179.737 177.584 -0.284 0.000 1.186 185 A CA 2.136 53.952 52.037 -0.367 0.000 0.624 185 A CB -1.263 16.936 19.000 -1.335 0.000 0.822 185 A HN 0.335 nan 8.150 nan 0.000 0.444 186 L N -0.716 120.324 121.223 -0.306 0.000 2.127 186 L HA -0.160 4.180 4.340 0.000 0.000 0.211 186 L C 2.776 179.574 176.870 -0.120 0.000 1.089 186 L CA 0.995 55.733 54.840 -0.170 0.000 0.757 186 L CB -0.746 41.248 42.059 -0.108 0.000 0.899 186 L HN 0.529 nan 8.230 nan 0.000 0.434 187 G N -0.375 108.375 108.800 -0.084 0.000 2.408 187 G HA2 -0.248 3.713 3.960 0.000 0.000 0.217 187 G HA3 -0.248 3.713 3.960 0.000 0.000 0.217 187 G C 1.403 176.212 174.900 -0.152 0.000 1.150 187 G CA 0.538 45.475 45.100 -0.272 0.000 0.776 187 G HN 0.305 nan 8.290 nan 0.000 0.542 188 N N 0.475 119.266 118.700 0.151 0.000 2.270 188 N HA 0.019 4.759 4.740 0.000 0.000 0.181 188 N C 2.210 177.758 175.510 0.065 0.000 1.016 188 N CA 0.506 53.676 53.050 0.200 0.000 0.870 188 N CB -0.116 38.509 38.487 0.231 0.000 0.979 188 N HN 0.350 nan 8.380 nan 0.000 0.431 189 I N 0.745 121.308 120.570 -0.012 0.000 2.202 189 I HA -0.177 3.993 4.170 0.000 0.000 0.242 189 I C 2.197 178.327 176.117 0.022 0.000 1.091 189 I CA 0.916 62.188 61.300 -0.047 0.000 1.368 189 I CB -0.247 37.668 38.000 -0.141 0.000 1.058 189 I HN 0.037 nan 8.210 nan 0.000 0.410 190 A N 0.743 123.544 122.820 -0.033 0.000 1.969 190 A HA -0.073 4.247 4.320 0.000 0.000 0.218 190 A C 2.317 179.871 177.584 -0.049 0.000 1.169 190 A CA 1.584 53.604 52.037 -0.029 0.000 0.635 190 A CB -1.238 17.701 19.000 -0.102 0.000 0.810 190 A HN 0.476 nan 8.150 nan 0.000 0.445 191 G N -0.571 108.180 108.800 -0.081 0.000 2.625 191 G HA2 -0.144 3.816 3.960 0.000 0.000 0.214 191 G HA3 -0.144 3.816 3.960 0.000 0.000 0.214 191 G C 1.034 175.933 174.900 -0.001 0.000 1.132 191 G CA 1.108 46.160 45.100 -0.078 0.000 0.782 191 G HN 0.604 nan 8.290 nan 0.000 0.538 192 D N -0.492 119.951 120.400 0.072 0.000 2.269 192 D HA 0.300 4.940 4.640 0.000 0.000 0.208 192 D C 1.289 177.599 176.300 0.018 0.000 0.963 192 D CA 1.362 55.422 54.000 0.101 0.000 0.864 192 D CB 0.098 41.065 40.800 0.279 0.000 0.936 192 D HN 0.418 nan 8.370 nan 0.000 0.505 193 G N -2.263 106.534 108.800 -0.006 0.000 2.369 193 G HA2 0.009 3.970 3.960 0.000 0.000 0.293 193 G HA3 0.009 3.970 3.960 0.000 0.000 0.293 193 G C 0.576 175.442 174.900 -0.057 0.000 1.301 193 G CA 0.007 45.070 45.100 -0.062 0.000 0.913 193 G HN -0.060 nan 8.290 nan 0.000 0.540 194 S N 0.011 115.666 115.700 -0.076 0.000 2.359 194 S HA -0.114 4.356 4.470 0.000 0.000 0.223 194 S C 2.848 177.424 174.600 -0.041 0.000 1.039 194 S CA 2.911 61.076 58.200 -0.058 0.000 1.042 194 S CB -0.761 62.403 63.200 -0.061 0.000 0.915 194 S HN 1.655 nan 8.310 nan 0.000 0.439 195 A N 1.575 124.340 122.820 -0.092 0.000 1.851 195 A HA -0.065 4.255 4.320 0.000 0.000 0.216 195 A C 1.925 179.539 177.584 0.049 0.000 1.195 195 A CA 1.659 53.641 52.037 -0.091 0.000 0.622 195 A CB -1.005 17.845 19.000 -0.250 0.000 0.831 195 A HN 0.431 nan 8.150 nan 0.000 0.444 196 F N -0.139 119.806 119.950 -0.009 0.000 2.234 196 F HA -0.037 4.491 4.527 0.000 0.000 0.299 196 F C 2.377 178.167 175.800 -0.016 0.000 1.087 196 F CA 0.948 58.944 58.000 -0.008 0.000 1.340 196 F CB -0.711 38.281 39.000 -0.014 0.000 1.031 196 F HN 0.282 nan 8.300 nan 0.000 0.500 197 R N 0.680 121.270 120.500 0.150 0.000 2.070 197 R HA -0.164 4.176 4.340 0.000 0.000 0.233 197 R C 1.625 177.961 176.300 0.060 0.000 1.137 197 R CA 2.089 58.222 56.100 0.055 0.000 0.945 197 R CB -0.435 29.863 30.300 -0.003 0.000 0.845 197 R HN 0.106 nan 8.270 nan 0.000 0.430 198 D N 0.669 121.107 120.400 0.063 0.000 2.219 198 D HA -0.135 4.505 4.640 0.000 0.000 0.205 198 D C 1.789 178.153 176.300 0.106 0.000 0.970 198 D CA 0.583 54.621 54.000 0.062 0.000 0.851 198 D CB -0.070 40.754 40.800 0.041 0.000 0.943 198 D HN 0.189 nan 8.370 nan 0.000 0.488 199 L N 0.377 121.695 121.223 0.159 0.000 2.109 199 L HA -0.075 4.265 4.340 0.000 0.000 0.207 199 L C 2.177 179.199 176.870 0.253 0.000 1.086 199 L CA 1.069 56.047 54.840 0.230 0.000 0.760 199 L CB -0.356 41.873 42.059 0.283 0.000 0.910 199 L HN -0.158 nan 8.230 nan 0.000 0.437 200 V N -0.130 119.862 119.914 0.130 0.000 2.343 200 V HA -0.316 3.804 4.120 0.000 0.000 0.247 200 V C 2.484 178.644 176.094 0.111 0.000 1.051 200 V CA 2.178 64.521 62.300 0.072 0.000 1.036 200 V CB -0.435 31.396 31.823 0.014 0.000 0.654 200 V HN 0.395 nan 8.190 nan 0.000 0.451 201 I N -0.570 120.052 120.570 0.088 0.000 2.226 201 I HA -0.257 3.914 4.170 0.000 0.000 0.245 201 I C 2.532 178.697 176.117 0.081 0.000 1.100 201 I CA 1.596 62.936 61.300 0.067 0.000 1.374 201 I CB -0.451 37.574 38.000 0.042 0.000 1.057 201 I HN 0.268 nan 8.210 nan 0.000 0.413 202 K N -0.072 120.388 120.400 0.099 0.000 2.147 202 K HA -0.179 4.141 4.320 0.000 0.000 0.205 202 K C 1.820 178.434 176.600 0.024 0.000 1.049 202 K CA 1.293 57.610 56.287 0.050 0.000 0.936 202 K CB -0.214 32.303 32.500 0.028 0.000 0.722 202 K HN 0.374 nan 8.250 nan 0.000 0.446 203 H N -0.723 118.363 119.070 0.028 0.000 2.563 203 H HA 0.056 4.612 4.556 0.000 0.000 0.272 203 H C 0.770 176.114 175.328 0.027 0.000 1.005 203 H CA 0.886 56.952 56.048 0.028 0.000 1.171 203 H CB 0.216 29.998 29.762 0.033 0.000 1.351 203 H HN 0.429 nan 8.280 nan 0.000 0.602 204 G N -0.039 108.830 108.800 0.115 0.000 2.248 204 G HA2 -0.251 3.709 3.960 0.000 0.000 0.252 204 G HA3 -0.251 3.709 3.960 0.000 0.000 0.252 204 G C 1.131 176.075 174.900 0.073 0.000 1.085 204 G CA 0.403 45.547 45.100 0.073 0.000 0.845 204 G HN 0.601 nan 8.290 nan 0.000 0.494 205 A N -0.536 122.328 122.820 0.073 0.000 1.970 205 A HA 0.328 4.648 4.320 0.000 0.000 0.216 205 A C 2.382 179.985 177.584 0.033 0.000 1.170 205 A CA 1.583 53.652 52.037 0.054 0.000 0.645 205 A CB -0.199 18.826 19.000 0.041 0.000 0.816 205 A HN 0.773 nan 8.150 nan 0.000 0.447 206 I N 0.092 120.678 120.570 0.025 0.000 2.127 206 I HA -0.293 3.877 4.170 0.000 0.000 0.241 206 I C 2.001 178.127 176.117 0.015 0.000 1.075 206 I CA 1.645 62.953 61.300 0.013 0.000 1.334 206 I CB -0.584 37.423 38.000 0.011 0.000 1.040 206 I HN 0.282 nan 8.210 nan 0.000 0.405 207 D N 0.850 121.263 120.400 0.022 0.000 2.106 207 D HA -0.149 4.491 4.640 0.000 0.000 0.191 207 D C -0.249 176.065 176.300 0.025 0.000 0.997 207 D CA 1.766 55.779 54.000 0.021 0.000 0.834 207 D CB -1.664 39.150 40.800 0.023 0.000 0.956 207 D HN 0.272 nan 8.370 nan 0.000 0.448 208 P HA -0.082 nan 4.420 nan 0.000 0.215 208 P C 1.905 179.227 177.300 0.037 0.000 1.153 208 P CA 0.762 63.887 63.100 0.042 0.000 0.853 208 P CB -0.053 31.679 31.700 0.054 0.000 0.788 209 L N -1.401 119.837 121.223 0.025 0.000 1.989 209 L HA -0.186 4.154 4.340 0.000 0.000 0.211 209 L C 2.518 179.385 176.870 -0.004 0.000 1.071 209 L CA 1.509 56.352 54.840 0.005 0.000 0.749 209 L CB -1.132 40.919 42.059 -0.013 0.000 0.890 209 L HN -0.050 nan 8.230 nan 0.000 0.431 210 L N -0.403 120.819 121.223 -0.001 0.000 2.083 210 L HA -0.205 4.135 4.340 0.000 0.000 0.209 210 L C 2.877 179.751 176.870 0.006 0.000 1.083 210 L CA 1.107 55.945 54.840 -0.004 0.000 0.752 210 L CB -0.835 41.224 42.059 0.000 0.000 0.899 210 L HN 0.274 nan 8.230 nan 0.000 0.433 211 A N 0.234 123.065 122.820 0.017 0.000 1.978 211 A HA -0.172 4.149 4.320 0.000 0.000 0.220 211 A C 2.227 179.834 177.584 0.037 0.000 1.170 211 A CA 1.392 53.444 52.037 0.026 0.000 0.636 211 A CB -0.658 18.361 19.000 0.031 0.000 0.810 211 A HN 0.406 nan 8.150 nan 0.000 0.448 212 L N -1.108 120.142 121.223 0.045 0.000 2.275 212 L HA -0.059 4.281 4.340 0.000 0.000 0.215 212 L C 1.812 178.718 176.870 0.060 0.000 1.119 212 L CA 0.641 55.530 54.840 0.082 0.000 0.790 212 L CB -0.253 41.863 42.059 0.094 0.000 0.919 212 L HN 0.354 nan 8.230 nan 0.000 0.443 213 L N -0.522 120.708 121.223 0.012 0.000 2.607 213 L HA 0.218 4.558 4.340 0.000 0.000 0.228 213 L C 1.340 178.212 176.870 0.004 0.000 1.123 213 L CA -0.397 54.438 54.840 -0.008 0.000 0.890 213 L CB -0.053 41.982 42.059 -0.041 0.000 1.103 213 L HN 0.052 nan 8.230 nan 0.000 0.468 214 A N 1.641 124.471 122.820 0.015 0.000 3.026 214 A HA 0.414 4.735 4.320 0.000 0.000 0.272 214 A C 0.138 177.733 177.584 0.018 0.000 1.782 214 A CA -0.075 51.971 52.037 0.014 0.000 1.451 214 A CB -0.964 18.045 19.000 0.015 0.000 1.081 214 A HN 0.127 nan 8.150 nan 0.000 0.611 215 V N -1.318 118.606 119.914 0.016 0.000 3.040 215 V HA 0.598 4.719 4.120 0.000 0.000 0.312 215 V C -1.926 174.177 176.094 0.015 0.000 1.115 215 V CA -1.751 60.561 62.300 0.019 0.000 0.998 215 V CB 1.091 32.930 31.823 0.028 0.000 1.042 215 V HN 0.320 nan 8.190 nan 0.000 0.433 216 P HA 0.007 nan 4.420 nan 0.000 0.215 216 P C -0.245 177.066 177.300 0.020 0.000 1.153 216 P CA 1.584 64.692 63.100 0.014 0.000 0.853 216 P CB 0.133 31.841 31.700 0.014 0.000 0.788 217 D N -1.801 118.616 120.400 0.027 0.000 2.575 217 D HA 0.132 4.772 4.640 0.000 0.000 0.250 217 D C 0.881 177.209 176.300 0.047 0.000 1.279 217 D CA -0.365 53.660 54.000 0.041 0.000 0.925 217 D CB 0.765 41.592 40.800 0.044 0.000 1.261 217 D HN -0.216 nan 8.370 nan 0.000 0.567 218 L N 1.852 123.100 121.223 0.041 0.000 2.189 218 L HA -0.154 4.186 4.340 0.000 0.000 0.214 218 L C 1.901 178.803 176.870 0.053 0.000 1.097 218 L CA 0.901 55.731 54.840 -0.017 0.000 0.764 218 L CB -0.334 41.625 42.059 -0.167 0.000 0.900 218 L HN 0.329 nan 8.230 nan 0.000 0.436 219 S N -0.889 114.911 115.700 0.167 0.000 2.500 219 S HA -0.120 4.351 4.470 0.000 0.000 0.239 219 S C 1.922 176.587 174.600 0.108 0.000 0.989 219 S CA 1.496 59.812 58.200 0.195 0.000 0.951 219 S CB -0.346 62.945 63.200 0.151 0.000 0.759 219 S HN 0.664 nan 8.310 nan 0.000 0.523 220 T N -0.503 114.097 114.554 0.076 0.000 3.100 220 T HA 0.295 4.645 4.350 0.000 0.000 0.253 220 T C 0.480 175.217 174.700 0.062 0.000 1.118 220 T CA -0.078 62.057 62.100 0.058 0.000 1.058 220 T CB -0.305 68.588 68.868 0.042 0.000 0.953 220 T HN 0.158 nan 8.240 nan 0.000 0.515 221 L N 1.860 123.130 121.223 0.078 0.000 2.395 221 L HA 0.602 4.942 4.340 0.000 0.000 0.269 221 L C 0.883 177.825 176.870 0.119 0.000 1.133 221 L CA -1.152 53.757 54.840 0.115 0.000 0.812 221 L CB 0.533 42.672 42.059 0.133 0.000 1.125 221 L HN 0.188 nan 8.230 nan 0.000 0.452 222 A N 1.365 124.268 122.820 0.138 0.000 2.511 222 A HA -0.013 4.307 4.320 0.000 0.000 0.242 222 A C 1.123 178.792 177.584 0.142 0.000 1.069 222 A CA -0.207 51.899 52.037 0.116 0.000 0.763 222 A CB 0.308 19.363 19.000 0.092 0.000 1.001 222 A HN 1.074 nan 8.150 nan 0.000 0.498 223 C N 2.656 122.018 119.300 0.103 0.000 2.413 223 C HA -0.082 4.378 4.460 0.000 0.000 0.276 223 C C 2.729 177.764 174.990 0.075 0.000 1.236 223 C CA 1.912 60.986 59.018 0.093 0.000 1.735 223 C CB -1.582 26.204 27.740 0.076 0.000 2.031 223 C HN 0.974 nan 8.230 nan 0.000 0.474 224 G N -1.948 106.897 108.800 0.075 0.000 2.422 224 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 224 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 224 G C 1.454 176.407 174.900 0.089 0.000 1.146 224 G CA 1.090 46.222 45.100 0.053 0.000 0.769 224 G HN 0.664 nan 8.290 nan 0.000 0.547 225 Y N 0.582 120.885 120.300 0.004 0.000 2.200 225 Y HA 0.004 4.554 4.550 0.000 0.000 0.290 225 Y C 2.415 178.314 175.900 -0.001 0.000 1.137 225 Y CA 1.141 59.249 58.100 0.014 0.000 1.163 225 Y CB -0.305 38.171 38.460 0.026 0.000 0.988 225 Y HN 0.138 nan 8.280 nan 0.000 0.518 226 L N 0.515 121.711 121.223 -0.045 0.000 2.156 226 L HA -0.074 4.266 4.340 0.000 0.000 0.208 226 L C 2.263 179.061 176.870 -0.120 0.000 1.095 226 L CA 1.526 56.278 54.840 -0.147 0.000 0.770 226 L CB -0.612 41.386 42.059 -0.103 0.000 0.914 226 L HN 0.077 nan 8.230 nan 0.000 0.439 227 R N -0.749 119.712 120.500 -0.064 0.000 2.092 227 R HA -0.114 4.226 4.340 0.000 0.000 0.231 227 R C 2.141 178.403 176.300 -0.063 0.000 1.119 227 R CA 1.213 57.283 56.100 -0.050 0.000 0.970 227 R CB -0.495 29.770 30.300 -0.059 0.000 0.864 227 R HN 0.469 nan 8.270 nan 0.000 0.440 228 N N 0.895 119.524 118.700 -0.118 0.000 2.084 228 N HA -0.128 4.612 4.740 0.000 0.000 0.190 228 N C 1.884 177.372 175.510 -0.036 0.000 1.030 228 N CA 1.218 54.203 53.050 -0.108 0.000 0.849 228 N CB -0.011 38.401 38.487 -0.125 0.000 1.012 228 N HN 0.137 nan 8.380 nan 0.000 0.423 229 L N 0.688 121.809 121.223 -0.170 0.000 2.017 229 L HA -0.173 4.167 4.340 0.000 0.000 0.208 229 L C 2.416 179.234 176.870 -0.086 0.000 1.073 229 L CA 1.222 55.961 54.840 -0.169 0.000 0.745 229 L CB -0.775 41.116 42.059 -0.280 0.000 0.894 229 L HN 0.154 nan 8.230 nan 0.000 0.432 230 T N -1.405 113.113 114.554 -0.060 0.000 2.684 230 T HA -0.285 4.066 4.350 0.000 0.000 0.267 230 T C 1.311 176.035 174.700 0.039 0.000 1.036 230 T CA 1.836 63.929 62.100 -0.012 0.000 1.148 230 T CB -0.476 68.397 68.868 0.008 0.000 0.863 230 T HN 0.528 nan 8.240 nan 0.000 0.436 231 W N 1.777 123.012 121.300 -0.108 0.000 2.355 231 W HA -0.163 4.497 4.660 0.000 0.000 0.309 231 W C 2.312 178.782 176.519 -0.082 0.000 1.206 231 W CA 1.531 58.815 57.345 -0.100 0.000 1.284 231 W CB -0.886 28.465 29.460 -0.181 0.000 1.145 231 W HN 0.095 nan 8.180 nan 0.000 0.502 232 T N 1.483 115.870 114.554 -0.279 0.000 2.788 232 T HA -0.189 4.161 4.350 0.000 0.000 0.268 232 T C 1.933 176.432 174.700 -0.335 0.000 1.044 232 T CA 1.773 63.580 62.100 -0.489 0.000 1.139 232 T CB -0.479 68.261 68.868 -0.215 0.000 0.867 232 T HN 0.140 nan 8.240 nan 0.000 0.454 233 L N 1.401 122.513 121.223 -0.185 0.000 2.093 233 L HA -0.108 4.232 4.340 0.000 0.000 0.208 233 L C 2.916 179.729 176.870 -0.094 0.000 1.085 233 L CA 1.445 56.216 54.840 -0.114 0.000 0.755 233 L CB -0.681 41.339 42.059 -0.064 0.000 0.904 233 L HN 0.389 nan 8.230 nan 0.000 0.435 234 S N -0.395 115.250 115.700 -0.093 0.000 2.399 234 S HA -0.181 4.289 4.470 0.000 0.000 0.231 234 S C 1.760 176.371 174.600 0.018 0.000 1.022 234 S CA 1.392 59.615 58.200 0.039 0.000 0.983 234 S CB -0.444 62.814 63.200 0.096 0.000 0.803 234 S HN 0.397 nan 8.310 nan 0.000 0.480 235 N N 1.617 120.156 118.700 -0.268 0.000 2.331 235 N HA 0.171 4.911 4.740 0.000 0.000 0.180 235 N C 1.516 176.903 175.510 -0.206 0.000 1.019 235 N CA 0.835 53.692 53.050 -0.322 0.000 0.881 235 N CB -0.546 37.614 38.487 -0.545 0.000 0.972 235 N HN 0.461 nan 8.380 nan 0.000 0.435 236 L N -0.676 120.456 121.223 -0.152 0.000 2.376 236 L HA -0.026 4.314 4.340 0.000 0.000 0.219 236 L C 1.275 178.121 176.870 -0.041 0.000 1.133 236 L CA 0.390 55.177 54.840 -0.088 0.000 0.816 236 L CB 0.017 42.034 42.059 -0.069 0.000 0.933 236 L HN 0.178 nan 8.230 nan 0.000 0.449 237 C N -1.112 118.187 119.300 -0.001 0.000 2.791 237 C HA 0.136 4.596 4.460 0.000 0.000 0.270 237 C C 1.563 176.591 174.990 0.064 0.000 1.257 237 C CA -0.529 58.535 59.018 0.076 0.000 1.699 237 C CB -0.775 27.064 27.740 0.166 0.000 1.904 237 C HN 0.292 nan 8.230 nan 0.000 0.603 238 R N 1.917 122.337 120.500 -0.133 0.000 2.532 238 R HA 0.305 4.646 4.340 0.000 0.000 0.272 238 R C -0.554 175.572 176.300 -0.290 0.000 1.032 238 R CA 0.075 55.892 56.100 -0.473 0.000 1.089 238 R CB 0.363 30.209 30.300 -0.758 0.000 1.098 238 R HN 0.410 nan 8.270 nan 0.000 0.526 239 N N 1.051 119.562 118.700 -0.315 0.000 4.817 239 N HA -0.144 4.596 4.740 0.000 0.000 0.356 239 N C -0.764 174.691 175.510 -0.091 0.000 1.853 239 N CA 0.276 53.221 53.050 -0.174 0.000 2.785 239 N CB -0.132 38.267 38.487 -0.146 0.000 0.443 239 N HN 0.723 nan 8.380 nan 0.000 0.727 240 K N 0.126 120.488 120.400 -0.063 0.000 2.435 240 K HA 0.194 4.515 4.320 0.000 0.000 0.199 240 K C -0.367 176.218 176.600 -0.026 0.000 1.153 240 K CA 0.139 56.407 56.287 -0.031 0.000 0.974 240 K CB 0.386 32.877 32.500 -0.014 0.000 0.997 240 K HN 0.337 nan 8.250 nan 0.000 0.547 241 N N 2.848 121.528 118.700 -0.035 0.000 2.816 241 N HA 0.212 4.952 4.740 0.000 0.000 0.236 241 N C -2.514 172.975 175.510 -0.034 0.000 1.076 241 N CA -0.763 52.270 53.050 -0.029 0.000 0.902 241 N CB 1.626 40.096 38.487 -0.029 0.000 1.149 241 N HN 0.179 nan 8.380 nan 0.000 0.506 242 P HA 0.375 nan 4.420 nan 0.000 0.284 242 P C -0.478 176.811 177.300 -0.019 0.000 1.292 242 P CA -0.462 62.627 63.100 -0.018 0.000 0.800 242 P CB 1.071 32.763 31.700 -0.013 0.000 1.188 243 A N 0.718 123.533 122.820 -0.009 0.000 2.313 243 A HA 0.499 4.819 4.320 0.000 0.000 0.261 243 A C -2.109 175.472 177.584 -0.004 0.000 1.090 243 A CA -1.218 50.816 52.037 -0.005 0.000 0.807 243 A CB -1.538 17.468 19.000 0.009 0.000 1.055 243 A HN 0.416 nan 8.150 nan 0.000 0.492 244 P HA 0.193 nan 4.420 nan 0.000 0.269 244 P C -2.464 174.840 177.300 0.006 0.000 1.217 244 P CA -0.600 62.501 63.100 0.000 0.000 0.783 244 P CB -0.400 31.302 31.700 0.004 0.000 0.898 245 P HA 0.064 nan 4.420 nan 0.000 0.268 245 P C 0.978 178.283 177.300 0.010 0.000 1.204 245 P CA 0.269 63.374 63.100 0.008 0.000 0.768 245 P CB 0.250 31.956 31.700 0.010 0.000 0.842 246 L N 2.470 123.699 121.223 0.009 0.000 2.013 246 L HA -0.233 4.107 4.340 0.000 0.000 0.212 246 L C 2.009 178.885 176.870 0.010 0.000 1.073 246 L CA 1.965 56.811 54.840 0.010 0.000 0.753 246 L CB -0.669 41.395 42.059 0.008 0.000 0.890 246 L HN 0.545 nan 8.230 nan 0.000 0.432 247 D N -0.124 120.281 120.400 0.008 0.000 2.269 247 D HA -0.141 4.499 4.640 0.000 0.000 0.208 247 D C 1.924 178.230 176.300 0.009 0.000 0.963 247 D CA 1.157 55.162 54.000 0.008 0.000 0.864 247 D CB 0.110 40.914 40.800 0.007 0.000 0.936 247 D HN 0.305 nan 8.370 nan 0.000 0.505 248 A N 1.047 123.873 122.820 0.010 0.000 1.929 248 A HA 0.001 4.322 4.320 0.000 0.000 0.216 248 A C 2.583 180.174 177.584 0.011 0.000 1.176 248 A CA 1.088 53.131 52.037 0.010 0.000 0.628 248 A CB -0.655 18.351 19.000 0.010 0.000 0.816 248 A HN 0.170 nan 8.150 nan 0.000 0.444 249 V N 0.311 120.232 119.914 0.013 0.000 2.358 249 V HA -0.192 3.928 4.120 0.000 0.000 0.246 249 V C 2.515 178.617 176.094 0.014 0.000 1.047 249 V CA 2.006 64.316 62.300 0.017 0.000 1.035 249 V CB -0.716 31.120 31.823 0.021 0.000 0.658 249 V HN 0.474 nan 8.190 nan 0.000 0.452 250 E N -0.088 120.119 120.200 0.012 0.000 2.110 250 E HA -0.250 4.100 4.350 0.000 0.000 0.193 250 E C 2.200 178.805 176.600 0.008 0.000 0.988 250 E CA 1.260 57.666 56.400 0.010 0.000 0.804 250 E CB -0.248 29.457 29.700 0.008 0.000 0.745 250 E HN 0.669 nan 8.360 nan 0.000 0.458 251 Q N 0.006 119.811 119.800 0.008 0.000 2.079 251 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 251 Q C 2.278 178.281 176.000 0.006 0.000 0.974 251 Q CA 0.932 56.739 55.803 0.007 0.000 0.840 251 Q CB 0.036 28.779 28.738 0.007 0.000 0.898 251 Q HN 0.274 nan 8.270 nan 0.000 0.430 252 I N 0.223 120.797 120.570 0.006 0.000 2.406 252 I HA -0.252 3.918 4.170 0.000 0.000 0.249 252 I C 2.180 178.301 176.117 0.007 0.000 1.122 252 I CA 0.426 61.729 61.300 0.004 0.000 1.431 252 I CB -0.158 37.845 38.000 0.004 0.000 1.087 252 I HN 0.235 nan 8.210 nan 0.000 0.424 253 L N 0.998 122.227 121.223 0.011 0.000 2.034 253 L HA -0.231 4.109 4.340 0.000 0.000 0.217 253 L C -0.268 176.610 176.870 0.014 0.000 1.077 253 L CA 2.176 57.024 54.840 0.013 0.000 0.769 253 L CB -1.750 40.317 42.059 0.014 0.000 0.890 253 L HN 0.194 nan 8.230 nan 0.000 0.435 254 P HA -0.143 nan 4.420 nan 0.000 0.216 254 P C 1.548 178.855 177.300 0.011 0.000 1.150 254 P CA 1.507 64.613 63.100 0.009 0.000 0.837 254 P CB -0.021 31.682 31.700 0.004 0.000 0.786 255 T N -0.551 114.007 114.554 0.007 0.000 2.812 255 T HA -0.075 4.275 4.350 0.000 0.000 0.264 255 T C 1.635 176.340 174.700 0.010 0.000 1.042 255 T CA 0.659 62.761 62.100 0.003 0.000 1.140 255 T CB -0.832 68.032 68.868 -0.007 0.000 0.870 255 T HN -0.045 nan 8.240 nan 0.000 0.445 256 L N 1.466 122.696 121.223 0.011 0.000 2.042 256 L HA -0.052 4.288 4.340 0.000 0.000 0.210 256 L C 2.442 179.333 176.870 0.035 0.000 1.076 256 L CA 1.441 56.290 54.840 0.015 0.000 0.749 256 L CB -0.813 41.253 42.059 0.012 0.000 0.893 256 L HN 0.096 nan 8.230 nan 0.000 0.432 257 V N -0.700 119.243 119.914 0.047 0.000 2.407 257 V HA -0.284 3.836 4.120 0.000 0.000 0.248 257 V C 2.712 178.901 176.094 0.159 0.000 1.055 257 V CA 1.945 64.301 62.300 0.093 0.000 1.049 257 V CB -0.674 31.192 31.823 0.071 0.000 0.662 257 V HN 0.459 nan 8.190 nan 0.000 0.455 258 R N -0.297 120.257 120.500 0.089 0.000 2.090 258 R HA -0.024 4.317 4.340 0.000 0.000 0.228 258 R C 2.165 178.533 176.300 0.114 0.000 1.110 258 R CA 1.180 57.332 56.100 0.087 0.000 0.973 258 R CB -0.179 30.138 30.300 0.029 0.000 0.869 258 R HN 0.448 nan 8.270 nan 0.000 0.440 259 L N 0.256 121.520 121.223 0.068 0.000 2.217 259 L HA -0.105 4.235 4.340 0.000 0.000 0.211 259 L C 1.956 178.879 176.870 0.088 0.000 1.107 259 L CA 0.242 55.115 54.840 0.055 0.000 0.783 259 L CB -0.230 41.834 42.059 0.008 0.000 0.919 259 L HN 0.225 nan 8.230 nan 0.000 0.442 260 L N -0.983 120.282 121.223 0.071 0.000 2.456 260 L HA -0.135 4.205 4.340 0.000 0.000 0.224 260 L C 2.034 178.830 176.870 -0.124 0.000 1.148 260 L CA 1.580 56.405 54.840 -0.025 0.000 0.825 260 L CB -0.592 41.435 42.059 -0.053 0.000 0.937 260 L HN 0.286 nan 8.230 nan 0.000 0.450 261 H N -3.090 116.005 119.070 0.042 0.000 2.652 261 H HA 0.138 4.695 4.556 0.000 0.000 0.274 261 H C 0.003 175.373 175.328 0.070 0.000 1.021 261 H CA -0.240 55.831 56.048 0.038 0.000 1.187 261 H CB 0.273 30.052 29.762 0.028 0.000 1.505 261 H HN 0.303 nan 8.280 nan 0.000 0.530 262 H N 1.969 121.080 119.070 0.068 0.000 2.671 262 H HA -0.030 4.526 4.556 0.000 0.000 0.372 262 H C 1.236 176.573 175.328 0.016 0.000 1.227 262 H CA 0.268 56.341 56.048 0.041 0.000 1.426 262 H CB 0.876 30.655 29.762 0.027 0.000 1.480 262 H HN 0.260 nan 8.280 nan 0.000 0.611 263 N N 0.293 118.595 118.700 -0.665 0.000 2.353 263 N HA -0.027 4.714 4.740 0.000 0.000 0.185 263 N C -0.573 174.758 175.510 -0.297 0.000 1.098 263 N CA -0.002 52.816 53.050 -0.386 0.000 0.872 263 N CB 0.174 38.471 38.487 -0.316 0.000 0.970 263 N HN 0.510 nan 8.380 nan 0.000 0.467 264 D N 1.197 121.410 120.400 -0.311 0.000 2.312 264 D HA 0.144 4.784 4.640 0.000 0.000 0.252 264 D C -1.260 175.047 176.300 0.012 0.000 1.150 264 D CA -2.147 51.829 54.000 -0.040 0.000 0.870 264 D CB 1.375 42.262 40.800 0.144 0.000 1.153 264 D HN -0.014 nan 8.370 nan 0.000 0.457 265 P HA -0.194 nan 4.420 nan 0.000 0.216 265 P C 0.602 177.917 177.300 0.025 0.000 1.150 265 P CA 1.294 64.394 63.100 -0.000 0.000 0.837 265 P CB 0.291 31.986 31.700 -0.008 0.000 0.786 266 E N -0.396 119.825 120.200 0.036 0.000 2.107 266 E HA -0.057 4.293 4.350 0.000 0.000 0.191 266 E C 2.193 178.835 176.600 0.069 0.000 0.982 266 E CA 0.626 57.054 56.400 0.046 0.000 0.809 266 E CB -0.413 29.298 29.700 0.018 0.000 0.756 266 E HN 0.058 nan 8.360 nan 0.000 0.459 267 V N 1.746 121.711 119.914 0.084 0.000 2.343 267 V HA -0.247 3.873 4.120 0.000 0.000 0.247 267 V C 2.321 178.462 176.094 0.077 0.000 1.051 267 V CA 1.411 63.768 62.300 0.095 0.000 1.036 267 V CB -0.382 31.543 31.823 0.171 0.000 0.654 267 V HN 0.257 nan 8.190 nan 0.000 0.451 268 L N -0.136 121.123 121.223 0.061 0.000 2.017 268 L HA -0.181 4.159 4.340 0.000 0.000 0.208 268 L C 2.755 179.620 176.870 -0.008 0.000 1.073 268 L CA 1.703 56.549 54.840 0.010 0.000 0.745 268 L CB -0.837 41.209 42.059 -0.021 0.000 0.894 268 L HN 0.373 nan 8.230 nan 0.000 0.432 269 A N -0.067 122.767 122.820 0.024 0.000 1.865 269 A HA -0.253 4.067 4.320 0.000 0.000 0.217 269 A C 1.921 179.608 177.584 0.172 0.000 1.191 269 A CA 2.165 54.230 52.037 0.045 0.000 0.623 269 A CB -0.629 18.450 19.000 0.133 0.000 0.826 269 A HN 0.361 nan 8.150 nan 0.000 0.444 270 D N -0.358 120.179 120.400 0.229 0.000 2.178 270 D HA -0.049 4.592 4.640 0.000 0.000 0.202 270 D C 2.249 178.638 176.300 0.148 0.000 0.974 270 D CA 1.350 55.517 54.000 0.279 0.000 0.841 270 D CB -0.243 40.691 40.800 0.224 0.000 0.953 270 D HN 0.371 nan 8.370 nan 0.000 0.478 271 S N -0.494 115.243 115.700 0.062 0.000 2.368 271 S HA -0.127 4.343 4.470 0.000 0.000 0.224 271 S C 2.202 176.771 174.600 -0.053 0.000 1.029 271 S CA 0.535 58.739 58.200 0.006 0.000 0.988 271 S CB -0.262 62.937 63.200 -0.002 0.000 0.838 271 S HN 0.383 nan 8.310 nan 0.000 0.462 272 C N 0.095 119.330 119.300 -0.109 0.000 2.440 272 C HA -0.055 4.406 4.460 0.000 0.000 0.278 272 C C 2.193 177.004 174.990 -0.298 0.000 1.295 272 C CA 0.121 59.002 59.018 -0.229 0.000 1.738 272 C CB -1.501 26.035 27.740 -0.340 0.000 1.987 272 C HN 0.743 nan 8.230 nan 0.000 0.492 273 W N 0.783 121.923 121.300 -0.267 0.000 2.381 273 W HA -0.072 4.589 4.660 0.000 0.000 0.301 273 W C 2.636 178.587 176.519 -0.947 0.000 1.205 273 W CA 1.054 58.076 57.345 -0.538 0.000 1.285 273 W CB -0.471 28.739 29.460 -0.417 0.000 1.133 273 W HN 0.258 nan 8.180 nan 0.000 0.521 274 A N 0.244 122.886 122.820 -0.297 0.000 1.877 274 A HA -0.201 4.120 4.320 0.000 0.000 0.216 274 A C 1.837 179.356 177.584 -0.110 0.000 1.186 274 A CA 1.629 53.565 52.037 -0.170 0.000 0.620 274 A CB -0.857 18.148 19.000 0.009 0.000 0.822 274 A HN 0.167 nan 8.150 nan 0.000 0.443 275 I N 1.111 121.618 120.570 -0.105 0.000 2.454 275 I HA -0.181 3.989 4.170 0.000 0.000 0.254 275 I C 2.728 178.808 176.117 -0.060 0.000 1.156 275 I CA 1.976 63.239 61.300 -0.062 0.000 1.433 275 I CB -1.320 36.636 38.000 -0.073 0.000 1.082 275 I HN 0.556 nan 8.210 nan 0.000 0.432 276 S N 0.283 115.901 115.700 -0.137 0.000 2.436 276 S HA -0.140 4.330 4.470 0.000 0.000 0.228 276 S C 2.040 176.694 174.600 0.090 0.000 1.014 276 S CA 0.519 58.684 58.200 -0.059 0.000 0.950 276 S CB -0.514 62.617 63.200 -0.116 0.000 0.784 276 S HN 0.336 nan 8.310 nan 0.000 0.504 277 Y N 2.070 122.442 120.300 0.120 0.000 2.220 277 Y HA 0.278 4.829 4.550 0.000 0.000 0.291 277 Y C 2.257 178.190 175.900 0.055 0.000 1.129 277 Y CA -0.085 58.069 58.100 0.090 0.000 1.161 277 Y CB -0.873 37.628 38.460 0.069 0.000 0.997 277 Y HN 0.220 nan 8.280 nan 0.000 0.522 278 L N -0.337 121.001 121.223 0.192 0.000 2.201 278 L HA -0.126 4.214 4.340 0.000 0.000 0.212 278 L C 1.999 178.918 176.870 0.081 0.000 1.105 278 L CA 1.794 56.701 54.840 0.112 0.000 0.775 278 L CB -0.922 41.182 42.059 0.075 0.000 0.913 278 L HN 0.312 nan 8.230 nan 0.000 0.440 279 T N -5.116 109.485 114.554 0.078 0.000 3.107 279 T HA -0.013 4.337 4.350 0.000 0.000 0.249 279 T C 0.592 175.343 174.700 0.085 0.000 1.096 279 T CA -0.225 61.913 62.100 0.062 0.000 1.012 279 T CB -0.182 68.710 68.868 0.041 0.000 0.977 279 T HN 0.013 nan 8.240 nan 0.000 0.527 280 D N 1.258 121.725 120.400 0.112 0.000 2.524 280 D HA 0.557 5.198 4.640 0.000 0.000 0.222 280 D C 0.502 176.854 176.300 0.086 0.000 1.142 280 D CA 0.050 54.122 54.000 0.119 0.000 0.973 280 D CB -0.114 40.777 40.800 0.152 0.000 1.025 280 D HN 0.530 nan 8.370 nan 0.000 0.519 281 G N 2.306 111.148 108.800 0.069 0.000 2.392 281 G HA2 0.246 4.207 3.960 0.000 0.000 0.260 281 G HA3 0.246 4.207 3.960 0.000 0.000 0.260 281 G C -2.751 172.171 174.900 0.037 0.000 1.226 281 G CA -0.868 44.261 45.100 0.048 0.000 0.913 281 G HN 0.235 nan 8.290 nan 0.000 0.483 282 P HA 0.226 nan 4.420 nan 0.000 0.268 282 P C 0.657 177.967 177.300 0.016 0.000 1.205 282 P CA -0.089 63.022 63.100 0.018 0.000 0.771 282 P CB 0.386 32.094 31.700 0.014 0.000 0.858 283 N N 1.225 119.931 118.700 0.011 0.000 2.322 283 N HA -0.230 4.511 4.740 0.000 0.000 0.189 283 N C 0.899 176.413 175.510 0.005 0.000 1.012 283 N CA 0.792 53.845 53.050 0.005 0.000 0.880 283 N CB -0.096 38.390 38.487 -0.001 0.000 0.967 283 N HN 0.535 nan 8.380 nan 0.000 0.439 284 E N 0.610 120.814 120.200 0.007 0.000 2.150 284 E HA -0.034 4.316 4.350 0.000 0.000 0.193 284 E C 1.855 178.460 176.600 0.010 0.000 0.985 284 E CA 0.633 57.036 56.400 0.007 0.000 0.814 284 E CB 0.126 29.830 29.700 0.006 0.000 0.752 284 E HN 0.230 nan 8.360 nan 0.000 0.466 285 R N 0.233 120.742 120.500 0.015 0.000 2.073 285 R HA 0.020 4.360 4.340 0.000 0.000 0.229 285 R C 2.376 178.688 176.300 0.019 0.000 1.120 285 R CA 0.861 56.973 56.100 0.020 0.000 0.967 285 R CB -0.648 29.669 30.300 0.028 0.000 0.862 285 R HN 0.293 nan 8.270 nan 0.000 0.436 286 I N 0.911 121.491 120.570 0.017 0.000 2.264 286 I HA -0.262 3.908 4.170 0.000 0.000 0.248 286 I C 2.435 178.555 176.117 0.005 0.000 1.111 286 I CA 1.271 62.578 61.300 0.012 0.000 1.382 286 I CB -0.273 37.731 38.000 0.006 0.000 1.060 286 I HN 0.100 nan 8.210 nan 0.000 0.418 287 E N 1.698 121.900 120.200 0.003 0.000 2.058 287 E HA -0.247 4.103 4.350 0.000 0.000 0.194 287 E C 2.257 178.858 176.600 0.003 0.000 0.997 287 E CA 1.833 58.234 56.400 0.001 0.000 0.801 287 E CB -0.311 29.389 29.700 -0.000 0.000 0.746 287 E HN 0.527 nan 8.360 nan 0.000 0.450 288 M N -1.408 118.195 119.600 0.006 0.000 2.374 288 M HA -0.061 4.420 4.480 0.000 0.000 0.264 288 M C 1.805 178.110 176.300 0.008 0.000 1.067 288 M CA 1.188 56.493 55.300 0.008 0.000 1.103 288 M CB -0.212 32.394 32.600 0.010 0.000 1.402 288 M HN -0.042 nan 8.290 nan 0.000 0.444 289 V N 0.662 120.581 119.914 0.009 0.000 2.331 289 V HA -0.127 3.994 4.120 0.000 0.000 0.242 289 V C 2.609 178.705 176.094 0.004 0.000 1.034 289 V CA 1.257 63.562 62.300 0.008 0.000 1.027 289 V CB -0.265 31.563 31.823 0.008 0.000 0.667 289 V HN 0.350 nan 8.190 nan 0.000 0.457 290 V N -0.072 119.841 119.914 -0.000 0.000 2.469 290 V HA -0.271 3.849 4.120 0.000 0.000 0.251 290 V C 2.446 178.539 176.094 -0.001 0.000 1.064 290 V CA 1.985 64.283 62.300 -0.004 0.000 1.066 290 V CB -0.720 31.098 31.823 -0.009 0.000 0.667 290 V HN 0.452 nan 8.190 nan 0.000 0.461 291 K N 0.328 120.728 120.400 0.000 0.000 2.211 291 K HA -0.141 4.179 4.320 0.000 0.000 0.204 291 K C 1.921 178.524 176.600 0.004 0.000 1.047 291 K CA 1.039 57.327 56.287 0.001 0.000 0.935 291 K CB -0.098 32.403 32.500 0.002 0.000 0.728 291 K HN 0.250 nan 8.250 nan 0.000 0.452 292 K N -0.893 119.511 120.400 0.007 0.000 2.486 292 K HA 0.090 4.410 4.320 0.000 0.000 0.194 292 K C 0.739 177.349 176.600 0.016 0.000 1.033 292 K CA 0.875 57.168 56.287 0.011 0.000 1.004 292 K CB 0.038 32.548 32.500 0.016 0.000 0.798 292 K HN 0.342 nan 8.250 nan 0.000 0.495 293 G N 1.739 110.547 108.800 0.013 0.000 2.225 293 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 293 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 293 G C 0.674 175.593 174.900 0.033 0.000 1.060 293 G CA 0.468 45.578 45.100 0.018 0.000 0.833 293 G HN 0.242 nan 8.290 nan 0.000 0.498 294 V N -3.150 116.780 119.914 0.026 0.000 3.608 294 V HA 0.199 4.319 4.120 0.000 0.000 0.269 294 V C 2.338 178.430 176.094 -0.004 0.000 1.245 294 V CA 1.281 63.597 62.300 0.026 0.000 1.138 294 V CB 0.112 31.943 31.823 0.012 0.000 0.841 294 V HN 0.298 nan 8.190 nan 0.000 0.451 295 V N 1.117 121.026 119.914 -0.008 0.000 2.324 295 V HA -0.152 3.968 4.120 0.000 0.000 0.250 295 V C 0.514 176.595 176.094 -0.022 0.000 1.060 295 V CA 3.034 65.322 62.300 -0.021 0.000 1.042 295 V CB -1.734 30.078 31.823 -0.019 0.000 0.650 295 V HN 0.513 nan 8.190 nan 0.000 0.450 296 P HA -0.184 nan 4.420 nan 0.000 0.215 296 P C 1.774 179.059 177.300 -0.025 0.000 1.157 296 P CA 1.389 64.485 63.100 -0.007 0.000 0.868 296 P CB -0.021 31.687 31.700 0.013 0.000 0.788 297 Q N -0.291 119.488 119.800 -0.034 0.000 2.124 297 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 297 Q C 1.976 177.902 176.000 -0.124 0.000 0.977 297 Q CA 1.584 57.319 55.803 -0.113 0.000 0.850 297 Q CB -1.244 27.359 28.738 -0.225 0.000 0.901 297 Q HN 0.167 nan 8.270 nan 0.000 0.429 298 L N -0.992 120.173 121.223 -0.096 0.000 2.046 298 L HA -0.155 4.185 4.340 0.000 0.000 0.208 298 L C 2.247 179.064 176.870 -0.089 0.000 1.077 298 L CA 0.852 55.632 54.840 -0.101 0.000 0.747 298 L CB -0.451 41.558 42.059 -0.083 0.000 0.896 298 L HN 0.121 nan 8.230 nan 0.000 0.432 299 V N 0.106 119.982 119.914 -0.064 0.000 2.343 299 V HA -0.319 3.802 4.120 0.000 0.000 0.247 299 V C 2.561 178.617 176.094 -0.063 0.000 1.051 299 V CA 1.930 64.200 62.300 -0.051 0.000 1.036 299 V CB -0.531 31.276 31.823 -0.027 0.000 0.654 299 V HN 0.455 nan 8.190 nan 0.000 0.451 300 K N 0.062 120.424 120.400 -0.064 0.000 2.026 300 K HA -0.153 4.167 4.320 0.000 0.000 0.208 300 K C 2.082 178.630 176.600 -0.085 0.000 1.048 300 K CA 1.600 57.847 56.287 -0.066 0.000 0.929 300 K CB -0.231 32.230 32.500 -0.065 0.000 0.713 300 K HN 0.403 nan 8.250 nan 0.000 0.439 301 L N 1.088 122.247 121.223 -0.106 0.000 2.275 301 L HA -0.146 4.194 4.340 0.000 0.000 0.215 301 L C 2.331 179.129 176.870 -0.121 0.000 1.119 301 L CA 0.106 54.876 54.840 -0.117 0.000 0.790 301 L CB -0.297 41.679 42.059 -0.139 0.000 0.919 301 L HN 0.248 nan 8.230 nan 0.000 0.443 302 L N 0.111 121.263 121.223 -0.119 0.000 2.201 302 L HA -0.034 4.307 4.340 0.000 0.000 0.212 302 L C 1.971 178.760 176.870 -0.136 0.000 1.105 302 L CA 1.526 56.283 54.840 -0.137 0.000 0.775 302 L CB -0.560 41.422 42.059 -0.128 0.000 0.913 302 L HN 0.102 nan 8.230 nan 0.000 0.440 303 G N -1.178 107.558 108.800 -0.106 0.000 3.448 303 G HA2 0.401 4.361 3.960 0.000 0.000 0.261 303 G HA3 0.401 4.361 3.960 0.000 0.000 0.261 303 G C 0.473 175.325 174.900 -0.080 0.000 1.173 303 G CA 0.255 45.298 45.100 -0.094 0.000 0.835 303 G HN 0.516 nan 8.290 nan 0.000 0.534 304 A N -0.530 122.239 122.820 -0.086 0.000 2.386 304 A HA 0.507 4.827 4.320 0.000 0.000 0.248 304 A C 1.590 179.135 177.584 -0.064 0.000 1.082 304 A CA 0.331 52.324 52.037 -0.073 0.000 0.789 304 A CB 0.465 19.417 19.000 -0.079 0.000 1.025 304 A HN 0.127 nan 8.150 nan 0.000 0.490 305 T N 0.957 115.481 114.554 -0.051 0.000 2.857 305 T HA -0.030 4.320 4.350 0.000 0.000 0.266 305 T C 0.374 175.051 174.700 -0.038 0.000 1.048 305 T CA 1.662 63.738 62.100 -0.041 0.000 1.139 305 T CB -0.257 68.592 68.868 -0.032 0.000 0.874 305 T HN 0.766 nan 8.240 nan 0.000 0.455 306 E N 1.470 121.647 120.200 -0.038 0.000 2.223 306 E HA 0.235 4.585 4.350 0.000 0.000 0.282 306 E C 0.735 177.314 176.600 -0.034 0.000 1.046 306 E CA -0.228 56.154 56.400 -0.029 0.000 0.857 306 E CB 0.903 30.589 29.700 -0.024 0.000 1.055 306 E HN 0.030 nan 8.360 nan 0.000 0.409 307 L N 6.336 127.545 121.223 -0.022 0.000 2.127 307 L HA -0.080 4.261 4.340 0.000 0.000 0.211 307 L C -1.075 175.791 176.870 -0.008 0.000 1.089 307 L CA 1.923 56.752 54.840 -0.020 0.000 0.757 307 L CB -0.587 41.470 42.059 -0.002 0.000 0.899 307 L HN 0.514 nan 8.230 nan 0.000 0.434 308 P HA -0.065 nan 4.420 nan 0.000 0.226 308 P C 1.651 178.954 177.300 0.006 0.000 1.153 308 P CA 1.372 64.507 63.100 0.058 0.000 0.777 308 P CB 0.097 31.838 31.700 0.068 0.000 0.794 309 I N -2.204 118.336 120.570 -0.051 0.000 2.810 309 I HA -0.083 4.087 4.170 0.000 0.000 0.262 309 I C 2.001 178.016 176.117 -0.170 0.000 1.131 309 I CA 0.552 61.786 61.300 -0.108 0.000 1.453 309 I CB -0.392 37.557 38.000 -0.085 0.000 1.161 309 I HN -0.248 nan 8.210 nan 0.000 0.444 310 V N 0.877 120.710 119.914 -0.136 0.000 2.343 310 V HA -0.272 3.848 4.120 0.000 0.000 0.247 310 V C 2.533 178.511 176.094 -0.194 0.000 1.051 310 V CA 2.463 64.670 62.300 -0.155 0.000 1.036 310 V CB -1.024 30.725 31.823 -0.123 0.000 0.654 310 V HN 0.441 nan 8.190 nan 0.000 0.451 311 T N 1.051 115.501 114.554 -0.173 0.000 2.635 311 T HA -0.125 4.225 4.350 0.000 0.000 0.267 311 T C 0.092 174.524 174.700 -0.448 0.000 1.040 311 T CA 2.227 64.210 62.100 -0.195 0.000 1.156 311 T CB -1.332 67.507 68.868 -0.047 0.000 0.863 311 T HN 0.525 nan 8.240 nan 0.000 0.430 312 P HA 0.100 nan 4.420 nan 0.000 0.222 312 P C 1.370 178.287 177.300 -0.638 0.000 1.153 312 P CA 1.115 63.445 63.100 -1.284 0.000 0.798 312 P CB -0.100 30.450 31.700 -1.917 0.000 0.796 313 A N 0.387 122.955 122.820 -0.421 0.000 1.873 313 A HA -0.147 4.173 4.320 0.000 0.000 0.215 313 A C 2.216 179.684 177.584 -0.193 0.000 1.186 313 A CA 1.415 53.293 52.037 -0.265 0.000 0.616 313 A CB -1.639 17.236 19.000 -0.209 0.000 0.823 313 A HN 0.171 nan 8.150 nan 0.000 0.442 314 L N -0.299 120.814 121.223 -0.183 0.000 2.083 314 L HA -0.084 4.256 4.340 0.000 0.000 0.209 314 L C 2.356 179.219 176.870 -0.011 0.000 1.083 314 L CA 2.330 57.112 54.840 -0.096 0.000 0.752 314 L CB -0.642 41.356 42.059 -0.102 0.000 0.899 314 L HN 0.407 nan 8.230 nan 0.000 0.433 315 R N 0.196 120.651 120.500 -0.075 0.000 2.073 315 R HA -0.062 4.278 4.340 0.000 0.000 0.234 315 R C 2.153 178.488 176.300 0.057 0.000 1.134 315 R CA 1.823 57.944 56.100 0.036 0.000 0.952 315 R CB -0.980 29.261 30.300 -0.099 0.000 0.850 315 R HN 0.441 nan 8.270 nan 0.000 0.433 316 A N 0.881 123.661 122.820 -0.067 0.000 1.877 316 A HA -0.101 4.219 4.320 0.000 0.000 0.216 316 A C 2.179 179.752 177.584 -0.019 0.000 1.186 316 A CA 1.586 53.595 52.037 -0.046 0.000 0.620 316 A CB -0.572 18.364 19.000 -0.108 0.000 0.822 316 A HN 0.320 nan 8.150 nan 0.000 0.443 317 I N -0.011 120.540 120.570 -0.032 0.000 2.226 317 I HA -0.198 3.972 4.170 0.000 0.000 0.245 317 I C 2.672 178.760 176.117 -0.048 0.000 1.100 317 I CA 1.636 62.919 61.300 -0.028 0.000 1.374 317 I CB -1.854 36.142 38.000 -0.006 0.000 1.057 317 I HN 0.379 nan 8.210 nan 0.000 0.413 318 G N 0.909 109.696 108.800 -0.021 0.000 2.422 318 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 318 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 318 G C 1.501 176.240 174.900 -0.267 0.000 1.146 318 G CA 0.461 45.425 45.100 -0.227 0.000 0.769 318 G HN 0.331 nan 8.290 nan 0.000 0.547 319 N N 0.613 119.353 118.700 0.067 0.000 2.171 319 N HA 0.002 4.742 4.740 0.000 0.000 0.184 319 N C 2.238 177.747 175.510 -0.001 0.000 1.021 319 N CA 0.562 53.685 53.050 0.122 0.000 0.854 319 N CB -0.208 38.373 38.487 0.156 0.000 0.994 319 N HN 0.329 nan 8.380 nan 0.000 0.426 320 I N 1.020 121.572 120.570 -0.030 0.000 2.286 320 I HA -0.192 3.978 4.170 0.000 0.000 0.248 320 I C 1.830 177.897 176.117 -0.083 0.000 1.115 320 I CA 0.878 62.151 61.300 -0.045 0.000 1.392 320 I CB -0.225 37.750 38.000 -0.043 0.000 1.065 320 I HN -0.009 nan 8.210 nan 0.000 0.418 321 V N -1.935 117.894 119.914 -0.141 0.000 3.510 321 V HA -0.060 4.060 4.120 0.000 0.000 0.270 321 V C 2.032 178.016 176.094 -0.183 0.000 1.201 321 V CA 1.420 63.615 62.300 -0.175 0.000 1.166 321 V CB -1.620 30.062 31.823 -0.235 0.000 0.825 321 V HN 0.546 nan 8.190 nan 0.000 0.484 322 T N -2.771 111.690 114.554 -0.155 0.000 3.129 322 T HA 0.340 4.690 4.350 0.000 0.000 0.251 322 T C 1.237 175.903 174.700 -0.056 0.000 1.117 322 T CA 0.577 62.612 62.100 -0.107 0.000 1.034 322 T CB 0.015 68.866 68.868 -0.028 0.000 0.968 322 T HN 0.633 nan 8.240 nan 0.000 0.526 323 G N 2.046 110.813 108.800 -0.054 0.000 2.873 323 G HA2 0.433 4.393 3.960 0.000 0.000 0.170 323 G HA3 0.433 4.393 3.960 0.000 0.000 0.170 323 G C 0.321 175.197 174.900 -0.039 0.000 1.608 323 G CA 0.114 45.193 45.100 -0.035 0.000 1.084 323 G HN 0.595 nan 8.290 nan 0.000 0.563 324 T N -1.835 112.699 114.554 -0.033 0.000 2.816 324 T HA 0.256 4.607 4.350 0.000 0.000 0.282 324 T C 0.670 175.345 174.700 -0.042 0.000 0.993 324 T CA 0.063 62.144 62.100 -0.032 0.000 0.994 324 T CB 1.213 70.066 68.868 -0.024 0.000 1.025 324 T HN 0.276 nan 8.240 nan 0.000 0.529 325 D N 0.475 120.851 120.400 -0.040 0.000 2.178 325 D HA -0.080 4.561 4.640 0.000 0.000 0.201 325 D C 1.864 178.138 176.300 -0.044 0.000 0.980 325 D CA 1.142 55.114 54.000 -0.046 0.000 0.842 325 D CB -0.127 40.648 40.800 -0.041 0.000 0.948 325 D HN 0.647 nan 8.370 nan 0.000 0.472 326 E N 0.948 121.126 120.200 -0.035 0.000 2.051 326 E HA -0.146 4.204 4.350 0.000 0.000 0.192 326 E C 2.208 178.788 176.600 -0.034 0.000 0.991 326 E CA 0.917 57.298 56.400 -0.031 0.000 0.799 326 E CB -0.208 29.478 29.700 -0.024 0.000 0.748 326 E HN 0.396 nan 8.360 nan 0.000 0.449 327 Q N -0.411 119.368 119.800 -0.036 0.000 2.119 327 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 327 Q C 2.122 178.091 176.000 -0.051 0.000 0.972 327 Q CA 1.644 57.424 55.803 -0.038 0.000 0.847 327 Q CB -0.120 28.597 28.738 -0.034 0.000 0.903 327 Q HN 0.233 nan 8.270 nan 0.000 0.433 328 T N 0.871 115.387 114.554 -0.063 0.000 2.708 328 T HA -0.208 4.142 4.350 0.000 0.000 0.266 328 T C 1.755 176.408 174.700 -0.078 0.000 1.037 328 T CA 1.486 63.535 62.100 -0.084 0.000 1.146 328 T CB -0.215 68.596 68.868 -0.096 0.000 0.865 328 T HN 0.160 nan 8.240 nan 0.000 0.435 329 Q N 1.036 120.798 119.800 -0.063 0.000 2.234 329 Q HA -0.094 4.246 4.340 0.000 0.000 0.206 329 Q C 2.088 178.060 176.000 -0.047 0.000 0.980 329 Q CA 1.346 57.117 55.803 -0.054 0.000 0.869 329 Q CB -0.143 28.570 28.738 -0.042 0.000 0.912 329 Q HN 0.210 nan 8.270 nan 0.000 0.436 330 K N -0.443 119.931 120.400 -0.043 0.000 2.057 330 K HA -0.090 4.230 4.320 0.000 0.000 0.207 330 K C 2.044 178.621 176.600 -0.038 0.000 1.049 330 K CA 1.481 57.748 56.287 -0.034 0.000 0.931 330 K CB -0.887 31.596 32.500 -0.029 0.000 0.714 330 K HN 0.396 nan 8.250 nan 0.000 0.440 331 V N -1.041 118.842 119.914 -0.051 0.000 2.453 331 V HA -0.122 3.998 4.120 0.000 0.000 0.247 331 V C 2.169 178.225 176.094 -0.062 0.000 1.048 331 V CA 1.064 63.333 62.300 -0.052 0.000 1.049 331 V CB -0.565 31.222 31.823 -0.060 0.000 0.672 331 V HN 0.095 nan 8.190 nan 0.000 0.457 332 I N 0.888 121.409 120.570 -0.081 0.000 2.179 332 I HA -0.187 3.984 4.170 0.000 0.000 0.242 332 I C 2.567 178.655 176.117 -0.048 0.000 1.088 332 I CA 2.179 63.423 61.300 -0.093 0.000 1.357 332 I CB -0.668 37.277 38.000 -0.091 0.000 1.051 332 I HN 0.295 nan 8.210 nan 0.000 0.409 333 D N 1.152 121.533 120.400 -0.031 0.000 2.178 333 D HA -0.150 4.490 4.640 0.000 0.000 0.201 333 D C 2.167 178.463 176.300 -0.006 0.000 0.980 333 D CA 1.528 55.521 54.000 -0.012 0.000 0.842 333 D CB -0.098 40.694 40.800 -0.013 0.000 0.948 333 D HN 0.368 nan 8.370 nan 0.000 0.472 334 A N 0.072 122.883 122.820 -0.015 0.000 2.172 334 A HA 0.199 4.520 4.320 0.000 0.000 0.216 334 A C 1.800 179.383 177.584 -0.003 0.000 1.154 334 A CA 1.536 53.568 52.037 -0.009 0.000 0.701 334 A CB -0.329 18.662 19.000 -0.015 0.000 0.789 334 A HN 0.314 nan 8.150 nan 0.000 0.465 335 G N -2.511 106.286 108.800 -0.005 0.000 2.130 335 G HA2 0.014 3.974 3.960 0.000 0.000 0.216 335 G HA3 0.014 3.974 3.960 0.000 0.000 0.216 335 G C 1.003 175.899 174.900 -0.006 0.000 0.999 335 G CA 0.888 45.995 45.100 0.011 0.000 0.686 335 G HN 1.345 nan 8.290 nan 0.000 0.515 336 A N -0.162 122.645 122.820 -0.022 0.000 1.933 336 A HA 0.219 4.539 4.320 0.000 0.000 0.218 336 A C 2.434 180.071 177.584 0.088 0.000 1.175 336 A CA 1.770 53.831 52.037 0.040 0.000 0.628 336 A CB -0.292 18.743 19.000 0.058 0.000 0.814 336 A HN 0.866 nan 8.150 nan 0.000 0.444 337 L N -0.803 120.320 121.223 -0.166 0.000 2.187 337 L HA -0.221 4.119 4.340 0.000 0.000 0.213 337 L C 2.934 179.741 176.870 -0.104 0.000 1.100 337 L CA 0.903 55.545 54.840 -0.330 0.000 0.765 337 L CB -0.537 40.954 42.059 -0.946 0.000 0.904 337 L HN 0.463 nan 8.230 nan 0.000 0.437 338 A N -0.558 122.251 122.820 -0.017 0.000 2.121 338 A HA -0.077 4.243 4.320 0.000 0.000 0.218 338 A C 2.176 179.797 177.584 0.062 0.000 1.154 338 A CA 1.225 53.336 52.037 0.123 0.000 0.679 338 A CB -0.407 18.672 19.000 0.133 0.000 0.795 338 A HN 0.260 nan 8.150 nan 0.000 0.458 339 V N -1.816 118.132 119.914 0.056 0.000 3.052 339 V HA -0.067 4.053 4.120 0.000 0.000 0.254 339 V C 1.955 177.949 176.094 -0.167 0.000 1.100 339 V CA 0.880 63.142 62.300 -0.062 0.000 1.112 339 V CB -0.939 30.810 31.823 -0.124 0.000 0.738 339 V HN 0.526 nan 8.190 nan 0.000 0.469 340 F N 0.528 120.369 119.950 -0.181 0.000 2.269 340 F HA -0.028 4.499 4.527 0.000 0.000 0.301 340 F C -0.048 175.502 175.800 -0.417 0.000 1.082 340 F CA 1.137 58.999 58.000 -0.230 0.000 1.360 340 F CB -1.951 36.935 39.000 -0.190 0.000 1.041 340 F HN 0.303 nan 8.300 nan 0.000 0.512 341 P HA -0.170 nan 4.420 nan 0.000 0.216 341 P C 1.946 178.887 177.300 -0.598 0.000 1.150 341 P CA 1.826 64.250 63.100 -1.127 0.000 0.837 341 P CB 0.015 31.309 31.700 -0.676 0.000 0.786 342 S N -1.290 114.229 115.700 -0.302 0.000 2.362 342 S HA -0.032 4.438 4.470 0.000 0.000 0.221 342 S C 1.742 176.235 174.600 -0.179 0.000 1.032 342 S CA 0.799 58.895 58.200 -0.174 0.000 0.973 342 S CB -0.975 62.144 63.200 -0.136 0.000 0.849 342 S HN -0.033 nan 8.310 nan 0.000 0.465 343 L N 1.169 122.230 121.223 -0.270 0.000 2.131 343 L HA -0.031 4.309 4.340 0.000 0.000 0.210 343 L C 2.035 178.812 176.870 -0.155 0.000 1.092 343 L CA 0.941 55.613 54.840 -0.280 0.000 0.759 343 L CB -0.483 41.237 42.059 -0.566 0.000 0.903 343 L HN 0.316 nan 8.230 nan 0.000 0.435 344 L N -0.538 120.612 121.223 -0.122 0.000 2.552 344 L HA -0.042 4.299 4.340 0.000 0.000 0.227 344 L C 1.645 178.561 176.870 0.077 0.000 1.146 344 L CA 0.953 55.804 54.840 0.018 0.000 0.858 344 L CB -0.505 41.599 42.059 0.076 0.000 0.969 344 L HN 0.409 nan 8.230 nan 0.000 0.451 345 T N -5.978 108.601 114.554 0.040 0.000 3.091 345 T HA 0.106 4.456 4.350 0.000 0.000 0.277 345 T C 0.501 175.223 174.700 0.037 0.000 0.996 345 T CA -0.508 61.645 62.100 0.088 0.000 0.897 345 T CB -0.333 68.626 68.868 0.152 0.000 1.109 345 T HN 0.034 nan 8.240 nan 0.000 0.534 346 N N 2.953 121.652 118.700 -0.002 0.000 2.353 346 N HA 0.116 4.856 4.740 0.000 0.000 0.248 346 N C -1.679 173.835 175.510 0.005 0.000 1.240 346 N CA -1.073 51.968 53.050 -0.016 0.000 0.862 346 N CB 0.866 39.326 38.487 -0.044 0.000 1.086 346 N HN -0.066 nan 8.380 nan 0.000 0.453 347 P HA -0.095 nan 4.420 nan 0.000 0.219 347 P C -0.682 176.627 177.300 0.015 0.000 1.146 347 P CA 1.323 64.430 63.100 0.013 0.000 0.808 347 P CB 0.290 31.995 31.700 0.009 0.000 0.779 348 K N -0.551 119.854 120.400 0.009 0.000 2.276 348 K HA 0.130 4.450 4.320 0.000 0.000 0.285 348 K C 1.443 178.055 176.600 0.020 0.000 1.062 348 K CA 0.075 56.371 56.287 0.015 0.000 0.918 348 K CB 0.049 32.556 32.500 0.012 0.000 1.055 348 K HN -0.066 nan 8.250 nan 0.000 0.477 349 T N 1.365 115.936 114.554 0.029 0.000 2.685 349 T HA -0.283 4.067 4.350 0.000 0.000 0.268 349 T C 1.543 176.264 174.700 0.035 0.000 1.034 349 T CA 2.275 64.396 62.100 0.036 0.000 1.149 349 T CB -0.279 68.614 68.868 0.041 0.000 0.860 349 T HN 0.734 nan 8.240 nan 0.000 0.449 350 N N 0.662 119.381 118.700 0.031 0.000 2.188 350 N HA -0.046 4.694 4.740 0.000 0.000 0.184 350 N C 1.958 177.485 175.510 0.028 0.000 1.018 350 N CA 1.308 54.376 53.050 0.031 0.000 0.858 350 N CB -0.490 38.018 38.487 0.035 0.000 0.989 350 N HN 0.390 nan 8.380 nan 0.000 0.426 351 I N 0.647 121.225 120.570 0.015 0.000 2.353 351 I HA -0.146 4.024 4.170 0.000 0.000 0.248 351 I C 2.428 178.545 176.117 0.001 0.000 1.119 351 I CA 1.095 62.390 61.300 -0.008 0.000 1.417 351 I CB -1.205 36.771 38.000 -0.039 0.000 1.078 351 I HN 0.493 nan 8.210 nan 0.000 0.421 352 Q N 0.720 120.530 119.800 0.016 0.000 2.119 352 Q HA -0.212 4.128 4.340 0.000 0.000 0.201 352 Q C 2.328 178.371 176.000 0.072 0.000 0.972 352 Q CA 1.400 57.225 55.803 0.037 0.000 0.847 352 Q CB 0.120 28.883 28.738 0.042 0.000 0.903 352 Q HN 0.247 nan 8.270 nan 0.000 0.433 353 K N 0.424 120.866 120.400 0.070 0.000 2.025 353 K HA -0.151 4.170 4.320 0.000 0.000 0.207 353 K C 1.667 178.358 176.600 0.152 0.000 1.049 353 K CA 1.395 57.734 56.287 0.087 0.000 0.933 353 K CB 0.071 32.599 32.500 0.047 0.000 0.714 353 K HN 0.305 nan 8.250 nan 0.000 0.438 354 E N -0.001 120.288 120.200 0.148 0.000 2.268 354 E HA -0.126 4.225 4.350 0.000 0.000 0.195 354 E C 1.821 178.632 176.600 0.351 0.000 0.995 354 E CA 0.726 57.299 56.400 0.288 0.000 0.836 354 E CB 0.058 29.877 29.700 0.199 0.000 0.763 354 E HN 0.329 nan 8.360 nan 0.000 0.491 355 A N 1.149 124.091 122.820 0.204 0.000 1.897 355 A HA -0.099 4.221 4.320 0.000 0.000 0.215 355 A C 2.380 180.158 177.584 0.322 0.000 1.181 355 A CA 1.467 53.638 52.037 0.223 0.000 0.620 355 A CB -0.602 18.415 19.000 0.028 0.000 0.821 355 A HN 0.130 nan 8.150 nan 0.000 0.443 356 T N -1.433 113.266 114.554 0.242 0.000 2.821 356 T HA -0.163 4.187 4.350 0.000 0.000 0.267 356 T C 1.484 176.316 174.700 0.219 0.000 1.046 356 T CA 1.371 63.596 62.100 0.208 0.000 1.139 356 T CB -0.322 68.647 68.868 0.169 0.000 0.871 356 T HN 0.767 nan 8.240 nan 0.000 0.454 357 W N 2.246 123.586 121.300 0.067 0.000 2.355 357 W HA -0.154 4.506 4.660 0.000 0.000 0.309 357 W C 2.103 178.640 176.519 0.031 0.000 1.206 357 W CA 1.448 58.810 57.345 0.029 0.000 1.284 357 W CB -0.977 28.485 29.460 0.004 0.000 1.145 357 W HN 0.064 nan 8.180 nan 0.000 0.502 358 T N 1.504 115.977 114.554 -0.136 0.000 2.746 358 T HA -0.233 4.117 4.350 0.000 0.000 0.267 358 T C 1.894 176.421 174.700 -0.287 0.000 1.039 358 T CA 1.994 63.859 62.100 -0.392 0.000 1.142 358 T CB -0.397 68.463 68.868 -0.013 0.000 0.866 358 T HN 0.040 nan 8.240 nan 0.000 0.444 359 M N 1.809 121.337 119.600 -0.121 0.000 2.117 359 M HA -0.077 4.403 4.480 0.000 0.000 0.262 359 M C 2.778 179.010 176.300 -0.113 0.000 1.065 359 M CA 1.617 56.815 55.300 -0.170 0.000 1.114 359 M CB -1.507 31.065 32.600 -0.045 0.000 1.361 359 M HN 0.429 nan 8.290 nan 0.000 0.408 360 S N 0.413 116.078 115.700 -0.058 0.000 2.400 360 S HA -0.132 4.339 4.470 0.000 0.000 0.232 360 S C 1.592 176.146 174.600 -0.076 0.000 1.025 360 S CA 1.345 59.546 58.200 0.002 0.000 0.993 360 S CB -0.561 62.694 63.200 0.092 0.000 0.808 360 S HN 0.462 nan 8.310 nan 0.000 0.478 361 N N 1.087 119.650 118.700 -0.228 0.000 2.463 361 N HA 0.247 4.987 4.740 0.000 0.000 0.181 361 N C 1.496 176.896 175.510 -0.183 0.000 1.078 361 N CA 0.713 53.622 53.050 -0.234 0.000 0.902 361 N CB -0.189 38.066 38.487 -0.387 0.000 0.970 361 N HN 0.521 nan 8.380 nan 0.000 0.451 362 I N 0.527 120.985 120.570 -0.187 0.000 2.585 362 I HA -0.129 4.041 4.170 0.000 0.000 0.254 362 I C 1.991 178.047 176.117 -0.101 0.000 1.129 362 I CA 0.938 62.138 61.300 -0.167 0.000 1.455 362 I CB -0.213 37.648 38.000 -0.231 0.000 1.111 362 I HN 0.107 nan 8.210 nan 0.000 0.433 363 T N -1.043 113.482 114.554 -0.049 0.000 3.072 363 T HA 0.073 4.423 4.350 0.000 0.000 0.266 363 T C 1.559 176.261 174.700 0.002 0.000 1.127 363 T CA 0.727 62.836 62.100 0.015 0.000 1.107 363 T CB -0.131 68.828 68.868 0.151 0.000 0.910 363 T HN 0.281 nan 8.240 nan 0.000 0.513 364 A N 0.788 123.599 122.820 -0.015 0.000 2.251 364 A HA 0.641 4.961 4.320 0.000 0.000 0.209 364 A C 1.445 179.008 177.584 -0.035 0.000 1.187 364 A CA 0.104 52.138 52.037 -0.005 0.000 0.823 364 A CB -0.687 18.309 19.000 -0.006 0.000 0.846 364 A HN 0.611 nan 8.150 nan 0.000 0.486 365 G N -0.341 108.423 108.800 -0.059 0.000 2.531 365 G HA2 0.439 4.399 3.960 0.000 0.000 0.253 365 G HA3 0.439 4.399 3.960 0.000 0.000 0.253 365 G C 0.171 175.031 174.900 -0.066 0.000 1.439 365 G CA -0.912 44.149 45.100 -0.066 0.000 1.056 365 G HN 0.484 nan 8.290 nan 0.000 0.555 366 R N -0.582 119.878 120.500 -0.067 0.000 2.726 366 R HA 0.163 4.503 4.340 0.000 0.000 0.272 366 R C 1.702 177.950 176.300 -0.088 0.000 1.097 366 R CA -0.182 55.878 56.100 -0.066 0.000 1.198 366 R CB 0.545 30.811 30.300 -0.056 0.000 1.114 366 R HN 0.569 nan 8.270 nan 0.000 0.550 367 Q N 1.029 120.777 119.800 -0.088 0.000 2.119 367 Q HA -0.178 4.163 4.340 0.000 0.000 0.201 367 Q C 1.419 177.359 176.000 -0.099 0.000 0.972 367 Q CA 1.678 57.413 55.803 -0.112 0.000 0.847 367 Q CB -0.046 28.635 28.738 -0.095 0.000 0.903 367 Q HN 0.711 nan 8.270 nan 0.000 0.433 368 D N 0.486 120.842 120.400 -0.073 0.000 2.263 368 D HA -0.209 4.431 4.640 0.000 0.000 0.208 368 D C 1.484 177.749 176.300 -0.059 0.000 0.971 368 D CA 0.963 54.927 54.000 -0.060 0.000 0.867 368 D CB -0.016 40.757 40.800 -0.046 0.000 0.929 368 D HN 0.377 nan 8.370 nan 0.000 0.492 369 Q N 0.074 119.832 119.800 -0.070 0.000 2.204 369 Q HA 0.120 4.461 4.340 0.000 0.000 0.198 369 Q C 2.638 178.590 176.000 -0.080 0.000 0.946 369 Q CA 0.303 56.063 55.803 -0.072 0.000 0.859 369 Q CB 0.292 28.982 28.738 -0.081 0.000 0.946 369 Q HN 0.327 nan 8.270 nan 0.000 0.474 370 I N 0.963 121.466 120.570 -0.112 0.000 2.361 370 I HA -0.252 3.919 4.170 0.000 0.000 0.251 370 I C 2.399 178.455 176.117 -0.101 0.000 1.133 370 I CA 0.872 62.079 61.300 -0.154 0.000 1.413 370 I CB -0.107 37.700 38.000 -0.322 0.000 1.073 370 I HN 0.265 nan 8.210 nan 0.000 0.424 371 Q N 0.332 120.079 119.800 -0.087 0.000 2.172 371 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 371 Q C 2.176 178.174 176.000 -0.003 0.000 0.964 371 Q CA 1.168 56.938 55.803 -0.056 0.000 0.855 371 Q CB -0.064 28.634 28.738 -0.067 0.000 0.918 371 Q HN 0.552 nan 8.270 nan 0.000 0.444 372 Q N -0.292 119.517 119.800 0.016 0.000 2.167 372 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 372 Q C 2.180 178.284 176.000 0.174 0.000 0.970 372 Q CA 0.851 56.716 55.803 0.103 0.000 0.855 372 Q CB -0.044 28.733 28.738 0.065 0.000 0.911 372 Q HN 0.213 nan 8.270 nan 0.000 0.438 373 V N 0.343 120.300 119.914 0.070 0.000 2.407 373 V HA -0.196 3.925 4.120 0.000 0.000 0.248 373 V C 2.399 178.601 176.094 0.179 0.000 1.055 373 V CA 1.191 63.542 62.300 0.084 0.000 1.049 373 V CB -0.427 31.439 31.823 0.071 0.000 0.662 373 V HN 0.099 nan 8.190 nan 0.000 0.455 374 V N 0.589 120.600 119.914 0.161 0.000 2.270 374 V HA -0.257 3.863 4.120 0.000 0.000 0.245 374 V C 2.059 178.200 176.094 0.079 0.000 1.043 374 V CA 2.427 64.818 62.300 0.151 0.000 1.014 374 V CB -0.935 30.884 31.823 -0.006 0.000 0.645 374 V HN 0.641 nan 8.190 nan 0.000 0.447 375 N N -0.551 118.168 118.700 0.031 0.000 2.272 375 N HA -0.195 4.545 4.740 0.000 0.000 0.185 375 N C 1.497 176.974 175.510 -0.055 0.000 1.014 375 N CA 1.172 54.199 53.050 -0.038 0.000 0.870 375 N CB -0.181 38.255 38.487 -0.085 0.000 0.975 375 N HN 0.592 nan 8.380 nan 0.000 0.433 376 H N -0.499 118.599 119.070 0.046 0.000 2.547 376 H HA 0.172 4.728 4.556 0.000 0.000 0.266 376 H C 1.125 176.531 175.328 0.130 0.000 0.988 376 H CA 0.485 56.572 56.048 0.066 0.000 1.147 376 H CB 0.039 29.825 29.762 0.041 0.000 1.365 376 H HN 0.253 nan 8.280 nan 0.000 0.589 377 G N 0.756 109.695 108.800 0.231 0.000 2.221 377 G HA2 -0.286 3.674 3.960 0.000 0.000 0.265 377 G HA3 -0.286 3.674 3.960 0.000 0.000 0.265 377 G C 0.789 175.916 174.900 0.378 0.000 1.041 377 G CA 0.510 45.774 45.100 0.273 0.000 0.807 377 G HN 0.464 nan 8.290 nan 0.000 0.502 378 L N -0.695 120.735 121.223 0.345 0.000 2.509 378 L HA 0.082 4.422 4.340 0.000 0.000 0.222 378 L C 2.708 179.758 176.870 0.299 0.000 1.123 378 L CA 0.253 55.315 54.840 0.370 0.000 0.856 378 L CB -0.102 42.077 42.059 0.199 0.000 0.985 378 L HN 0.250 nan 8.230 nan 0.000 0.456 379 V N 0.967 121.025 119.914 0.239 0.000 2.343 379 V HA -0.154 3.966 4.120 0.000 0.000 0.247 379 V C -0.160 175.943 176.094 0.015 0.000 1.051 379 V CA 1.982 64.340 62.300 0.097 0.000 1.036 379 V CB -1.235 30.630 31.823 0.069 0.000 0.654 379 V HN 0.336 nan 8.190 nan 0.000 0.451 380 P HA -0.121 nan 4.420 nan 0.000 0.218 380 P C 1.495 178.699 177.300 -0.160 0.000 1.148 380 P CA 1.448 64.469 63.100 -0.132 0.000 0.822 380 P CB -0.101 31.482 31.700 -0.195 0.000 0.784 381 F N -1.337 118.630 119.950 0.029 0.000 2.259 381 F HA -0.051 4.477 4.527 0.001 0.000 0.298 381 F C 2.172 177.991 175.800 0.030 0.000 1.088 381 F CA 1.035 59.060 58.000 0.041 0.000 1.358 381 F CB -0.987 38.058 39.000 0.075 0.000 1.040 381 F HN -0.182 nan 8.300 nan 0.000 0.505 382 L N -1.055 120.273 121.223 0.175 0.000 2.109 382 L HA -0.165 4.175 4.340 0.000 0.000 0.207 382 L C 2.312 179.196 176.870 0.023 0.000 1.086 382 L CA 0.572 55.465 54.840 0.089 0.000 0.760 382 L CB -0.643 41.438 42.059 0.037 0.000 0.910 382 L HN -0.051 nan 8.230 nan 0.000 0.437 383 V N 0.124 120.023 119.914 -0.025 0.000 2.407 383 V HA -0.200 3.920 4.120 0.000 0.000 0.248 383 V C 2.577 178.653 176.094 -0.031 0.000 1.055 383 V CA 1.969 64.234 62.300 -0.057 0.000 1.049 383 V CB -1.094 30.669 31.823 -0.101 0.000 0.662 383 V HN 0.568 nan 8.190 nan 0.000 0.455 384 G N -0.633 108.155 108.800 -0.021 0.000 2.402 384 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 384 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 384 G C 1.679 176.602 174.900 0.038 0.000 1.162 384 G CA 1.065 46.163 45.100 -0.004 0.000 0.777 384 G HN 0.367 nan 8.290 nan 0.000 0.539 385 V N 0.319 120.275 119.914 0.069 0.000 2.515 385 V HA -0.055 4.065 4.120 0.000 0.000 0.250 385 V C 2.682 178.807 176.094 0.051 0.000 1.058 385 V CA 1.374 63.720 62.300 0.076 0.000 1.064 385 V CB -0.066 31.818 31.823 0.102 0.000 0.675 385 V HN 0.324 nan 8.190 nan 0.000 0.461 386 L N -0.497 120.745 121.223 0.033 0.000 2.156 386 L HA -0.067 4.274 4.340 0.000 0.000 0.208 386 L C 2.462 179.345 176.870 0.022 0.000 1.095 386 L CA 1.829 56.681 54.840 0.018 0.000 0.770 386 L CB -0.297 41.758 42.059 -0.007 0.000 0.914 386 L HN 0.268 nan 8.230 nan 0.000 0.439 387 S N -1.172 114.537 115.700 0.015 0.000 2.377 387 S HA -0.044 4.427 4.470 0.000 0.000 0.223 387 S C 0.855 175.473 174.600 0.030 0.000 1.030 387 S CA 0.749 58.957 58.200 0.013 0.000 0.970 387 S CB -0.011 63.187 63.200 -0.004 0.000 0.830 387 S HN 0.297 nan 8.310 nan 0.000 0.473 388 K N 0.316 120.738 120.400 0.037 0.000 2.652 388 K HA 0.596 4.916 4.320 0.000 0.000 0.249 388 K C -1.584 175.051 176.600 0.058 0.000 0.986 388 K CA -0.234 56.081 56.287 0.047 0.000 0.867 388 K CB 1.318 33.839 32.500 0.035 0.000 1.201 388 K HN 0.223 nan 8.250 nan 0.000 0.450 389 A N 2.938 125.801 122.820 0.072 0.000 2.515 389 A HA 0.285 4.605 4.320 0.000 0.000 0.292 389 A C -1.767 175.874 177.584 0.095 0.000 1.065 389 A CA -0.862 51.220 52.037 0.075 0.000 0.641 389 A CB 0.918 19.960 19.000 0.070 0.000 1.306 389 A HN 0.779 nan 8.150 nan 0.000 0.441 390 D N -0.519 119.934 120.400 0.089 0.000 2.472 390 D HA 0.220 4.860 4.640 0.000 0.000 0.237 390 D C 0.913 177.301 176.300 0.147 0.000 1.141 390 D CA 0.280 54.347 54.000 0.112 0.000 0.875 390 D CB 0.162 41.013 40.800 0.085 0.000 1.192 390 D HN 0.448 nan 8.370 nan 0.000 0.450 391 F N 3.247 123.222 119.950 0.041 0.000 2.120 391 F HA -0.176 4.351 4.527 0.000 0.000 0.300 391 F C 1.895 177.731 175.800 0.059 0.000 1.095 391 F CA 1.633 59.660 58.000 0.045 0.000 1.249 391 F CB -0.066 38.957 39.000 0.039 0.000 0.995 391 F HN 0.431 nan 8.300 nan 0.000 0.480 392 K N -0.725 119.641 120.400 -0.056 0.000 2.063 392 K HA -0.170 4.151 4.320 0.000 0.000 0.208 392 K C 1.977 178.509 176.600 -0.113 0.000 1.048 392 K CA 2.048 58.255 56.287 -0.133 0.000 0.928 392 K CB -0.636 31.859 32.500 -0.008 0.000 0.713 392 K HN 0.273 nan 8.250 nan 0.000 0.442 393 T N 1.500 116.035 114.554 -0.033 0.000 2.746 393 T HA -0.168 4.182 4.350 0.000 0.000 0.267 393 T C 1.844 176.537 174.700 -0.012 0.000 1.039 393 T CA 1.220 63.328 62.100 0.014 0.000 1.142 393 T CB -0.154 68.742 68.868 0.048 0.000 0.866 393 T HN 0.301 nan 8.240 nan 0.000 0.444 394 Q N 0.519 120.282 119.800 -0.062 0.000 2.135 394 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 394 Q C 2.360 178.281 176.000 -0.131 0.000 0.981 394 Q CA 1.254 57.016 55.803 -0.068 0.000 0.856 394 Q CB -0.168 28.553 28.738 -0.029 0.000 0.902 394 Q HN 0.439 nan 8.270 nan 0.000 0.425 395 K N 0.504 120.732 120.400 -0.286 0.000 2.148 395 K HA -0.141 4.179 4.320 0.000 0.000 0.204 395 K C 1.703 178.364 176.600 0.102 0.000 1.050 395 K CA 0.927 57.093 56.287 -0.202 0.000 0.942 395 K CB 0.283 32.574 32.500 -0.347 0.000 0.724 395 K HN 0.099 nan 8.250 nan 0.000 0.446 396 E N -0.005 120.264 120.200 0.115 0.000 2.208 396 E HA -0.105 4.246 4.350 0.000 0.000 0.193 396 E C 1.799 178.527 176.600 0.213 0.000 0.988 396 E CA 0.829 57.371 56.400 0.237 0.000 0.828 396 E CB 0.089 29.907 29.700 0.195 0.000 0.763 396 E HN 0.383 nan 8.360 nan 0.000 0.478 397 A N 1.599 124.489 122.820 0.116 0.000 1.897 397 A HA 0.028 4.348 4.320 0.000 0.000 0.215 397 A C 2.437 180.060 177.584 0.065 0.000 1.181 397 A CA 1.525 53.613 52.037 0.085 0.000 0.620 397 A CB -0.444 18.584 19.000 0.047 0.000 0.821 397 A HN 0.247 nan 8.150 nan 0.000 0.443 398 A N -1.061 121.774 122.820 0.025 0.000 1.883 398 A HA -0.197 4.123 4.320 0.000 0.000 0.217 398 A C 1.990 179.547 177.584 -0.046 0.000 1.186 398 A CA 1.498 53.500 52.037 -0.058 0.000 0.624 398 A CB -0.981 17.932 19.000 -0.145 0.000 0.822 398 A HN 0.737 nan 8.150 nan 0.000 0.444 399 W N -0.406 120.902 121.300 0.012 0.000 2.355 399 W HA -0.085 4.575 4.660 0.001 0.000 0.309 399 W C 2.837 179.377 176.519 0.035 0.000 1.206 399 W CA 1.666 59.030 57.345 0.031 0.000 1.284 399 W CB -0.319 29.172 29.460 0.052 0.000 1.145 399 W HN 0.395 nan 8.180 nan 0.000 0.502 400 A N 0.058 123.043 122.820 0.275 0.000 1.948 400 A HA -0.224 4.096 4.320 0.000 0.000 0.220 400 A C 1.861 179.531 177.584 0.143 0.000 1.177 400 A CA 1.889 54.031 52.037 0.176 0.000 0.636 400 A CB -0.788 18.285 19.000 0.123 0.000 0.815 400 A HN 0.196 nan 8.150 nan 0.000 0.449 401 I N -0.756 119.858 120.570 0.074 0.000 2.233 401 I HA -0.135 4.035 4.170 0.000 0.000 0.243 401 I C 2.543 178.696 176.117 0.059 0.000 1.093 401 I CA 1.863 63.168 61.300 0.009 0.000 1.380 401 I CB -1.904 36.058 38.000 -0.063 0.000 1.067 401 I HN 0.221 nan 8.210 nan 0.000 0.413 402 T N 1.603 116.176 114.554 0.032 0.000 2.788 402 T HA -0.133 4.218 4.350 0.000 0.000 0.268 402 T C 1.698 176.461 174.700 0.106 0.000 1.044 402 T CA 1.331 63.444 62.100 0.020 0.000 1.139 402 T CB -0.125 68.682 68.868 -0.102 0.000 0.867 402 T HN 0.263 nan 8.240 nan 0.000 0.454 403 N N 0.106 118.908 118.700 0.170 0.000 2.216 403 N HA -0.040 4.700 4.740 0.000 0.000 0.183 403 N C 1.479 177.083 175.510 0.157 0.000 1.017 403 N CA 0.789 53.940 53.050 0.168 0.000 0.861 403 N CB -0.493 38.099 38.487 0.175 0.000 0.986 403 N HN 0.460 nan 8.380 nan 0.000 0.428 404 Y N 2.145 122.466 120.300 0.034 0.000 2.181 404 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 404 Y C 2.510 178.417 175.900 0.012 0.000 1.146 404 Y CA 2.028 60.140 58.100 0.019 0.000 1.164 404 Y CB -0.736 37.736 38.460 0.021 0.000 0.982 404 Y HN 0.163 nan 8.280 nan 0.000 0.515 405 T N -2.686 112.056 114.554 0.314 0.000 2.951 405 T HA -0.116 4.234 4.350 0.000 0.000 0.268 405 T C 2.009 176.764 174.700 0.091 0.000 1.073 405 T CA 1.152 63.368 62.100 0.194 0.000 1.134 405 T CB -0.862 68.072 68.868 0.109 0.000 0.884 405 T HN 0.436 nan 8.240 nan 0.000 0.479 406 S N 0.786 116.532 115.700 0.076 0.000 2.446 406 S HA 0.278 4.749 4.470 0.000 0.000 0.225 406 S C 2.118 176.731 174.600 0.022 0.000 1.016 406 S CA 0.435 58.664 58.200 0.048 0.000 0.943 406 S CB -0.549 62.685 63.200 0.057 0.000 0.786 406 S HN 0.628 nan 8.310 nan 0.000 0.508 407 G N 0.469 109.269 108.800 0.001 0.000 3.062 407 G HA2 0.523 4.483 3.960 0.000 0.000 0.228 407 G HA3 0.523 4.483 3.960 0.000 0.000 0.228 407 G C 0.512 175.359 174.900 -0.088 0.000 1.094 407 G CA 0.071 45.149 45.100 -0.037 0.000 0.782 407 G HN 0.682 nan 8.290 nan 0.000 0.541 408 G N 0.527 109.254 108.800 -0.123 0.000 2.572 408 G HA2 0.437 4.397 3.960 0.000 0.000 0.261 408 G HA3 0.437 4.397 3.960 0.000 0.000 0.261 408 G C 0.484 175.326 174.900 -0.096 0.000 1.197 408 G CA 0.405 45.386 45.100 -0.199 0.000 0.870 408 G HN 0.348 nan 8.290 nan 0.000 0.548 409 T N -2.040 112.456 114.554 -0.096 0.000 2.849 409 T HA 0.217 4.567 4.350 0.000 0.000 0.284 409 T C 1.574 176.263 174.700 -0.018 0.000 1.004 409 T CA -0.318 61.753 62.100 -0.048 0.000 1.021 409 T CB 1.374 70.212 68.868 -0.050 0.000 1.013 409 T HN 0.191 nan 8.240 nan 0.000 0.527 410 V N 1.131 121.041 119.914 -0.008 0.000 2.332 410 V HA -0.165 3.955 4.120 0.000 0.000 0.248 410 V C 2.803 178.901 176.094 0.006 0.000 1.055 410 V CA 2.442 64.743 62.300 0.001 0.000 1.038 410 V CB -1.194 30.629 31.823 -0.000 0.000 0.651 410 V HN 1.088 nan 8.190 nan 0.000 0.450 411 E N 0.124 120.327 120.200 0.005 0.000 2.077 411 E HA -0.282 4.068 4.350 0.000 0.000 0.193 411 E C 2.218 178.854 176.600 0.060 0.000 0.989 411 E CA 1.642 58.052 56.400 0.017 0.000 0.800 411 E CB -0.188 29.513 29.700 0.002 0.000 0.746 411 E HN 0.698 nan 8.360 nan 0.000 0.452 412 Q N 0.034 119.870 119.800 0.060 0.000 2.119 412 Q HA -0.093 4.247 4.340 0.000 0.000 0.201 412 Q C 2.297 178.503 176.000 0.344 0.000 0.972 412 Q CA 1.497 57.397 55.803 0.160 0.000 0.847 412 Q CB -0.027 28.683 28.738 -0.047 0.000 0.903 412 Q HN 0.444 nan 8.270 nan 0.000 0.433 413 I N -0.244 120.451 120.570 0.208 0.000 2.439 413 I HA -0.204 3.966 4.170 0.000 0.000 0.251 413 I C 2.054 178.190 176.117 0.030 0.000 1.139 413 I CA 0.539 61.951 61.300 0.187 0.000 1.438 413 I CB -0.105 37.947 38.000 0.087 0.000 1.085 413 I HN 0.040 nan 8.210 nan 0.000 0.427 414 V N 0.467 120.368 119.914 -0.023 0.000 2.307 414 V HA -0.322 3.798 4.120 0.000 0.000 0.245 414 V C 2.349 178.263 176.094 -0.301 0.000 1.045 414 V CA 1.967 64.146 62.300 -0.201 0.000 1.024 414 V CB -0.767 30.942 31.823 -0.189 0.000 0.651 414 V HN 0.406 nan 8.190 nan 0.000 0.449 415 Y N 0.697 120.885 120.300 -0.186 0.000 2.151 415 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 415 Y C 2.224 178.087 175.900 -0.062 0.000 1.166 415 Y CA 1.965 60.020 58.100 -0.075 0.000 1.163 415 Y CB -0.471 38.019 38.460 0.050 0.000 0.974 415 Y HN 0.223 nan 8.280 nan 0.000 0.511 416 L N -0.420 120.713 121.223 -0.150 0.000 2.042 416 L HA -0.187 4.153 4.340 0.000 0.000 0.210 416 L C 2.262 178.949 176.870 -0.305 0.000 1.076 416 L CA 1.939 56.576 54.840 -0.338 0.000 0.749 416 L CB -1.014 40.842 42.059 -0.338 0.000 0.893 416 L HN 0.166 nan 8.230 nan 0.000 0.432 417 V N -0.743 119.027 119.914 -0.241 0.000 2.358 417 V HA -0.326 3.794 4.120 0.000 0.000 0.246 417 V C 2.342 178.373 176.094 -0.105 0.000 1.047 417 V CA 2.169 64.355 62.300 -0.189 0.000 1.035 417 V CB -1.096 30.610 31.823 -0.195 0.000 0.658 417 V HN 0.607 nan 8.190 nan 0.000 0.452 418 H N -1.531 117.443 119.070 -0.160 0.000 2.456 418 H HA -0.162 4.395 4.556 0.000 0.000 0.296 418 H C 2.205 177.408 175.328 -0.208 0.000 1.079 418 H CA 1.254 57.215 56.048 -0.144 0.000 1.322 418 H CB -0.070 29.644 29.762 -0.079 0.000 1.388 418 H HN 0.405 nan 8.280 nan 0.000 0.538 419 C N 0.016 119.184 119.300 -0.221 0.000 2.522 419 C HA 0.142 4.603 4.460 0.000 0.000 0.271 419 C C 1.793 176.682 174.990 -0.167 0.000 1.425 419 C CA 0.847 59.709 59.018 -0.260 0.000 1.751 419 C CB -0.756 26.732 27.740 -0.421 0.000 1.775 419 C HN 0.877 nan 8.230 nan 0.000 0.557 420 G N 0.524 109.244 108.800 -0.133 0.000 2.164 420 G HA2 -0.230 3.730 3.960 0.000 0.000 0.212 420 G HA3 -0.230 3.730 3.960 0.000 0.000 0.212 420 G C 0.443 175.277 174.900 -0.110 0.000 1.031 420 G CA 0.249 45.288 45.100 -0.101 0.000 0.730 420 G HN 0.389 nan 8.290 nan 0.000 0.501 421 I N 0.402 120.889 120.570 -0.139 0.000 2.546 421 I HA 0.044 4.215 4.170 0.000 0.000 0.255 421 I C 2.388 178.442 176.117 -0.106 0.000 1.163 421 I CA 0.731 61.950 61.300 -0.135 0.000 1.457 421 I CB -0.111 37.781 38.000 -0.180 0.000 1.092 421 I HN 0.361 nan 8.210 nan 0.000 0.434 422 I N 0.472 120.981 120.570 -0.102 0.000 2.127 422 I HA -0.314 3.856 4.170 0.000 0.000 0.241 422 I C 2.428 178.510 176.117 -0.058 0.000 1.075 422 I CA 1.656 62.905 61.300 -0.086 0.000 1.334 422 I CB -1.409 36.538 38.000 -0.088 0.000 1.040 422 I HN 0.401 nan 8.210 nan 0.000 0.405 423 E N 1.427 121.597 120.200 -0.050 0.000 2.023 423 E HA -0.191 4.159 4.350 0.000 0.000 0.196 423 E C -0.607 175.976 176.600 -0.030 0.000 1.003 423 E CA 1.823 58.202 56.400 -0.035 0.000 0.809 423 E CB -0.771 28.910 29.700 -0.031 0.000 0.755 423 E HN 0.262 nan 8.360 nan 0.000 0.449 424 P HA -0.176 nan 4.420 nan 0.000 0.219 424 P C 1.583 178.872 177.300 -0.017 0.000 1.146 424 P CA 0.932 64.020 63.100 -0.021 0.000 0.808 424 P CB -0.005 31.679 31.700 -0.026 0.000 0.779 425 L N -1.474 119.729 121.223 -0.033 0.000 2.156 425 L HA -0.006 4.334 4.340 0.000 0.000 0.208 425 L C 2.455 179.312 176.870 -0.021 0.000 1.095 425 L CA 1.670 56.490 54.840 -0.034 0.000 0.770 425 L CB -0.989 41.038 42.059 -0.055 0.000 0.914 425 L HN -0.177 nan 8.230 nan 0.000 0.439 426 M N -0.805 118.783 119.600 -0.019 0.000 2.156 426 M HA -0.085 4.396 4.480 0.000 0.000 0.264 426 M C 1.932 178.229 176.300 -0.005 0.000 1.067 426 M CA 1.095 56.387 55.300 -0.012 0.000 1.131 426 M CB -1.466 31.125 32.600 -0.015 0.000 1.368 426 M HN 0.270 nan 8.290 nan 0.000 0.416 427 N N 0.678 119.377 118.700 -0.002 0.000 2.205 427 N HA -0.077 4.663 4.740 0.000 0.000 0.186 427 N C 1.653 177.177 175.510 0.023 0.000 1.015 427 N CA 0.964 54.018 53.050 0.007 0.000 0.862 427 N CB -0.292 38.200 38.487 0.008 0.000 0.986 427 N HN 0.378 nan 8.380 nan 0.000 0.429 428 L N 0.679 121.922 121.223 0.033 0.000 2.610 428 L HA 0.076 4.416 4.340 0.000 0.000 0.232 428 L C 1.564 178.467 176.870 0.054 0.000 1.149 428 L CA 0.122 55.003 54.840 0.069 0.000 0.872 428 L CB -0.143 41.960 42.059 0.073 0.000 0.992 428 L HN 0.127 nan 8.230 nan 0.000 0.447 429 L N -1.259 119.976 121.223 0.020 0.000 2.492 429 L HA -0.023 4.317 4.340 0.000 0.000 0.223 429 L C 1.867 178.738 176.870 0.002 0.000 1.132 429 L CA 0.329 55.170 54.840 0.002 0.000 0.850 429 L CB 0.061 42.113 42.059 -0.011 0.000 0.966 429 L HN 0.155 nan 8.230 nan 0.000 0.454 430 S N 0.055 115.760 115.700 0.010 0.000 2.631 430 S HA 0.233 4.703 4.470 0.000 0.000 0.217 430 S C 0.844 175.440 174.600 -0.007 0.000 0.958 430 S CA -0.150 58.051 58.200 0.001 0.000 0.920 430 S CB 0.001 63.198 63.200 -0.004 0.000 0.776 430 S HN 0.317 nan 8.310 nan 0.000 0.517 431 A N 2.198 125.026 122.820 0.013 0.000 2.363 431 A HA 0.370 4.690 4.320 0.000 0.000 0.270 431 A C 0.336 177.918 177.584 -0.004 0.000 1.121 431 A CA -0.490 51.535 52.037 -0.021 0.000 0.800 431 A CB 0.347 19.424 19.000 0.129 0.000 1.052 431 A HN 0.145 nan 8.150 nan 0.000 0.493 432 K N 2.955 123.317 120.400 -0.063 0.000 2.111 432 K HA 0.169 4.489 4.320 0.000 0.000 0.249 432 K C -0.952 175.679 176.600 0.051 0.000 1.157 432 K CA 0.192 56.480 56.287 0.002 0.000 1.048 432 K CB -0.028 32.454 32.500 -0.030 0.000 1.498 432 K HN 0.685 nan 8.250 nan 0.000 0.344 433 D N 1.477 121.945 120.400 0.113 0.000 2.362 433 D HA -0.065 4.576 4.640 0.000 0.000 0.228 433 D C 1.009 177.385 176.300 0.127 0.000 1.326 433 D CA -0.019 54.079 54.000 0.164 0.000 0.927 433 D CB 0.891 41.873 40.800 0.304 0.000 1.501 433 D HN 0.359 nan 8.370 nan 0.000 0.519 434 T N 1.202 115.831 114.554 0.125 0.000 2.778 434 T HA -0.254 4.097 4.350 0.000 0.000 0.269 434 T C 1.691 176.423 174.700 0.053 0.000 1.050 434 T CA 1.310 63.467 62.100 0.095 0.000 1.137 434 T CB 0.144 69.114 68.868 0.170 0.000 0.860 434 T HN 0.146 nan 8.240 nan 0.000 0.468 435 K N 1.342 121.792 120.400 0.082 0.000 2.002 435 K HA 0.128 4.449 4.320 0.000 0.000 0.209 435 K C 2.210 178.801 176.600 -0.014 0.000 1.048 435 K CA 1.536 57.863 56.287 0.067 0.000 0.930 435 K CB -1.127 31.458 32.500 0.141 0.000 0.714 435 K HN 0.570 nan 8.250 nan 0.000 0.438 436 I N 0.133 120.710 120.570 0.011 0.000 2.264 436 I HA -0.241 3.929 4.170 0.000 0.000 0.248 436 I C 1.798 177.859 176.117 -0.094 0.000 1.111 436 I CA 1.316 62.572 61.300 -0.073 0.000 1.382 436 I CB -0.012 37.998 38.000 0.016 0.000 1.060 436 I HN 0.179 nan 8.210 nan 0.000 0.418 437 I N 0.627 121.171 120.570 -0.044 0.000 2.286 437 I HA -0.330 3.840 4.170 0.000 0.000 0.248 437 I C 2.549 178.606 176.117 -0.100 0.000 1.115 437 I CA 1.406 62.662 61.300 -0.074 0.000 1.392 437 I CB -0.470 37.463 38.000 -0.112 0.000 1.065 437 I HN 0.384 nan 8.210 nan 0.000 0.418 438 Q N 0.118 119.858 119.800 -0.100 0.000 2.016 438 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 438 Q C 2.482 178.387 176.000 -0.157 0.000 0.978 438 Q CA 1.487 57.228 55.803 -0.102 0.000 0.833 438 Q CB -0.315 28.380 28.738 -0.072 0.000 0.895 438 Q HN 0.340 nan 8.270 nan 0.000 0.427 439 V N 1.466 121.220 119.914 -0.268 0.000 2.282 439 V HA -0.302 3.818 4.120 0.000 0.000 0.249 439 V C 2.190 178.124 176.094 -0.266 0.000 1.057 439 V CA 1.761 63.807 62.300 -0.423 0.000 1.032 439 V CB -0.507 30.834 31.823 -0.804 0.000 0.645 439 V HN 0.331 nan 8.190 nan 0.000 0.447 440 I N -0.825 119.631 120.570 -0.190 0.000 2.090 440 I HA -0.261 3.909 4.170 0.000 0.000 0.236 440 I C 2.380 178.455 176.117 -0.069 0.000 1.064 440 I CA 1.648 62.879 61.300 -0.115 0.000 1.324 440 I CB -0.495 37.459 38.000 -0.077 0.000 1.044 440 I HN 0.230 nan 8.210 nan 0.000 0.399 441 L N 0.407 121.600 121.223 -0.050 0.000 2.034 441 L HA -0.341 3.999 4.340 0.000 0.000 0.217 441 L C 2.434 179.307 176.870 0.006 0.000 1.077 441 L CA 1.588 56.426 54.840 -0.003 0.000 0.769 441 L CB -0.826 41.227 42.059 -0.010 0.000 0.890 441 L HN 0.423 nan 8.230 nan 0.000 0.435 442 D N -0.058 120.320 120.400 -0.036 0.000 2.106 442 D HA -0.220 4.420 4.640 0.000 0.000 0.191 442 D C 2.128 178.421 176.300 -0.012 0.000 0.997 442 D CA 1.734 55.717 54.000 -0.029 0.000 0.834 442 D CB 0.189 40.941 40.800 -0.081 0.000 0.956 442 D HN 0.336 nan 8.370 nan 0.000 0.448 443 A N 1.146 123.941 122.820 -0.042 0.000 1.908 443 A HA -0.180 4.140 4.320 0.000 0.000 0.218 443 A C 2.315 179.893 177.584 -0.010 0.000 1.181 443 A CA 1.138 53.157 52.037 -0.029 0.000 0.627 443 A CB -0.591 18.375 19.000 -0.058 0.000 0.818 443 A HN 0.295 nan 8.150 nan 0.000 0.445 444 I N -0.038 120.536 120.570 0.007 0.000 2.151 444 I HA -0.219 3.951 4.170 0.000 0.000 0.243 444 I C 2.788 178.974 176.117 0.115 0.000 1.080 444 I CA 1.992 63.316 61.300 0.040 0.000 1.339 444 I CB -1.555 36.520 38.000 0.125 0.000 1.039 444 I HN 0.442 nan 8.210 nan 0.000 0.409 445 S N 1.193 116.977 115.700 0.141 0.000 2.365 445 S HA -0.222 4.248 4.470 0.000 0.000 0.225 445 S C 1.872 176.543 174.600 0.118 0.000 1.039 445 S CA 1.789 60.089 58.200 0.166 0.000 1.033 445 S CB -0.277 62.998 63.200 0.126 0.000 0.887 445 S HN 0.439 nan 8.310 nan 0.000 0.447 446 N N 1.282 120.022 118.700 0.066 0.000 2.069 446 N HA -0.079 4.661 4.740 0.000 0.000 0.191 446 N C 1.870 177.393 175.510 0.022 0.000 1.031 446 N CA 1.819 54.898 53.050 0.047 0.000 0.852 446 N CB -0.557 37.953 38.487 0.038 0.000 1.018 446 N HN 0.513 nan 8.380 nan 0.000 0.423 447 I N 0.082 120.634 120.570 -0.029 0.000 2.179 447 I HA -0.240 3.930 4.170 0.000 0.000 0.242 447 I C 1.945 177.965 176.117 -0.161 0.000 1.088 447 I CA 0.957 62.188 61.300 -0.115 0.000 1.357 447 I CB -0.364 37.513 38.000 -0.205 0.000 1.051 447 I HN -0.069 nan 8.210 nan 0.000 0.409 448 F N 1.168 120.984 119.950 -0.223 0.000 2.095 448 F HA -0.272 4.255 4.527 0.000 0.000 0.298 448 F C 2.777 178.469 175.800 -0.180 0.000 1.104 448 F CA 1.723 59.490 58.000 -0.388 0.000 1.232 448 F CB -0.701 37.712 39.000 -0.977 0.000 0.987 448 F HN 0.061 nan 8.300 nan 0.000 0.475 449 Q N -0.523 119.356 119.800 0.131 0.000 2.152 449 Q HA -0.255 4.085 4.340 0.000 0.000 0.206 449 Q C 2.312 178.355 176.000 0.073 0.000 0.985 449 Q CA 1.734 57.613 55.803 0.127 0.000 0.863 449 Q CB -0.317 28.483 28.738 0.104 0.000 0.904 449 Q HN 0.445 nan 8.270 nan 0.000 0.422 450 A N -0.049 122.790 122.820 0.031 0.000 1.929 450 A HA 0.014 4.334 4.320 0.000 0.000 0.216 450 A C 2.121 179.707 177.584 0.002 0.000 1.176 450 A CA 1.257 53.300 52.037 0.010 0.000 0.628 450 A CB -0.527 18.467 19.000 -0.010 0.000 0.816 450 A HN 0.446 nan 8.150 nan 0.000 0.444 451 A N -0.517 122.294 122.820 -0.014 0.000 2.066 451 A HA -0.054 4.266 4.320 0.000 0.000 0.218 451 A C 1.869 179.480 177.584 0.046 0.000 1.157 451 A CA 1.470 53.499 52.037 -0.012 0.000 0.670 451 A CB -0.350 18.608 19.000 -0.070 0.000 0.804 451 A HN 0.613 nan 8.150 nan 0.000 0.453 452 E N 0.209 120.461 120.200 0.087 0.000 2.072 452 E HA -0.141 4.209 4.350 0.000 0.000 0.191 452 E C 1.349 177.987 176.600 0.064 0.000 0.985 452 E CA 1.116 57.580 56.400 0.107 0.000 0.801 452 E CB -0.057 29.732 29.700 0.147 0.000 0.750 452 E HN 0.582 nan 8.360 nan 0.000 0.452 453 K N -0.008 120.422 120.400 0.049 0.000 2.616 453 K HA -0.041 4.279 4.320 0.000 0.000 0.192 453 K C 0.938 177.553 176.600 0.025 0.000 1.031 453 K CA 0.441 56.747 56.287 0.033 0.000 1.004 453 K CB 0.221 32.737 32.500 0.026 0.000 0.810 453 K HN 0.176 nan 8.250 nan 0.000 0.497 454 L N -1.505 119.734 121.223 0.028 0.000 3.360 454 L HA 0.219 4.559 4.340 0.000 0.000 0.303 454 L C 0.860 177.746 176.870 0.027 0.000 1.218 454 L CA -0.208 54.646 54.840 0.022 0.000 1.059 454 L CB 1.000 43.067 42.059 0.014 0.000 1.468 454 L HN 0.264 nan 8.230 nan 0.000 0.614 455 G N 0.997 109.819 108.800 0.036 0.000 2.187 455 G HA2 -0.299 3.661 3.960 0.000 0.000 0.261 455 G HA3 -0.299 3.661 3.960 0.000 0.000 0.261 455 G C 0.495 175.419 174.900 0.040 0.000 1.000 455 G CA 0.700 45.823 45.100 0.039 0.000 0.718 455 G HN 0.566 nan 8.290 nan 0.000 0.519 456 E N -0.178 120.044 120.200 0.037 0.000 2.496 456 E HA 0.070 4.421 4.350 0.000 0.000 0.200 456 E C 2.166 178.786 176.600 0.034 0.000 1.016 456 E CA 0.527 56.945 56.400 0.029 0.000 0.962 456 E CB 0.037 29.744 29.700 0.012 0.000 1.071 456 E HN 0.644 nan 8.360 nan 0.000 0.457 457 T N -1.153 113.449 114.554 0.080 0.000 2.803 457 T HA -0.236 4.114 4.350 0.000 0.000 0.269 457 T C 1.780 176.571 174.700 0.151 0.000 1.052 457 T CA 1.280 63.475 62.100 0.159 0.000 1.136 457 T CB -0.020 68.996 68.868 0.247 0.000 0.864 457 T HN 0.172 nan 8.240 nan 0.000 0.467 458 E N 1.083 121.340 120.200 0.095 0.000 2.072 458 E HA -0.086 4.265 4.350 0.000 0.000 0.190 458 E C 2.293 178.934 176.600 0.069 0.000 0.982 458 E CA 0.689 57.138 56.400 0.081 0.000 0.803 458 E CB -0.019 29.717 29.700 0.061 0.000 0.755 458 E HN 0.500 nan 8.360 nan 0.000 0.453 459 K N 0.266 120.691 120.400 0.042 0.000 2.147 459 K HA -0.167 4.153 4.320 0.000 0.000 0.205 459 K C 2.156 178.759 176.600 0.006 0.000 1.049 459 K CA 0.705 57.008 56.287 0.027 0.000 0.936 459 K CB -0.089 32.421 32.500 0.017 0.000 0.722 459 K HN 0.139 nan 8.250 nan 0.000 0.446 460 L N 0.927 122.126 121.223 -0.041 0.000 2.072 460 L HA -0.098 4.243 4.340 0.000 0.000 0.205 460 L C 2.026 178.872 176.870 -0.040 0.000 1.079 460 L CA 1.623 56.366 54.840 -0.163 0.000 0.752 460 L CB -0.407 41.377 42.059 -0.458 0.000 0.906 460 L HN -0.036 nan 8.230 nan 0.000 0.436 461 S N -0.200 115.578 115.700 0.130 0.000 2.359 461 S HA -0.182 4.288 4.470 0.000 0.000 0.224 461 S C 1.966 176.796 174.600 0.384 0.000 1.035 461 S CA 1.838 60.261 58.200 0.373 0.000 1.018 461 S CB -0.441 62.872 63.200 0.188 0.000 0.876 461 S HN 0.441 nan 8.310 nan 0.000 0.448 462 I N 1.226 121.920 120.570 0.206 0.000 2.091 462 I HA -0.302 3.868 4.170 0.000 0.000 0.239 462 I C 2.590 178.771 176.117 0.106 0.000 1.061 462 I CA 1.529 62.916 61.300 0.144 0.000 1.317 462 I CB -0.382 37.670 38.000 0.087 0.000 1.031 462 I HN 0.307 nan 8.210 nan 0.000 0.401 463 M N 0.398 120.038 119.600 0.067 0.000 2.108 463 M HA -0.283 4.198 4.480 0.000 0.000 0.257 463 M C 2.288 178.610 176.300 0.037 0.000 1.071 463 M CA 2.109 57.426 55.300 0.029 0.000 1.093 463 M CB -0.211 32.382 32.600 -0.011 0.000 1.345 463 M HN 0.203 nan 8.290 nan 0.000 0.403 464 I N -0.796 119.824 120.570 0.084 0.000 2.493 464 I HA -0.254 3.916 4.170 0.000 0.000 0.254 464 I C 2.130 178.272 176.117 0.041 0.000 1.160 464 I CA 1.075 62.427 61.300 0.088 0.000 1.445 464 I CB -0.424 37.717 38.000 0.235 0.000 1.086 464 I HN 0.365 nan 8.210 nan 0.000 0.433 465 E N 0.657 120.900 120.200 0.071 0.000 2.046 465 E HA -0.171 4.179 4.350 0.000 0.000 0.190 465 E C 2.064 178.668 176.600 0.007 0.000 0.982 465 E CA 0.785 57.193 56.400 0.014 0.000 0.800 465 E CB 0.030 29.767 29.700 0.061 0.000 0.756 465 E HN 0.410 nan 8.360 nan 0.000 0.449 466 E N 0.251 120.465 120.200 0.023 0.000 2.065 466 E HA -0.242 4.108 4.350 0.000 0.000 0.201 466 E C 2.410 179.009 176.600 -0.002 0.000 1.016 466 E CA 1.708 58.114 56.400 0.011 0.000 0.818 466 E CB -0.553 29.155 29.700 0.013 0.000 0.749 466 E HN 0.452 nan 8.360 nan 0.000 0.453 467 C N -0.919 118.378 119.300 -0.005 0.000 2.626 467 C HA 0.542 5.002 4.460 0.000 0.000 0.266 467 C C 1.627 176.606 174.990 -0.018 0.000 1.317 467 C CA 0.150 59.160 59.018 -0.012 0.000 1.716 467 C CB -0.609 27.122 27.740 -0.015 0.000 1.819 467 C HN 0.514 nan 8.230 nan 0.000 0.578 468 G N 0.079 108.865 108.800 -0.024 0.000 2.130 468 G HA2 -0.034 3.926 3.960 0.000 0.000 0.216 468 G HA3 -0.034 3.926 3.960 0.000 0.000 0.216 468 G C 0.909 175.779 174.900 -0.050 0.000 0.999 468 G CA 0.191 45.269 45.100 -0.037 0.000 0.686 468 G HN 0.956 nan 8.290 nan 0.000 0.515 469 G N 0.085 108.854 108.800 -0.052 0.000 2.394 469 G HA2 0.138 4.098 3.960 0.000 0.000 0.215 469 G HA3 0.138 4.098 3.960 0.000 0.000 0.215 469 G C 1.740 176.566 174.900 -0.124 0.000 1.165 469 G CA 1.528 46.595 45.100 -0.055 0.000 0.784 469 G HN 0.947 nan 8.290 nan 0.000 0.535 470 L N 1.324 122.406 121.223 -0.236 0.000 2.012 470 L HA -0.042 4.298 4.340 0.000 0.000 0.210 470 L C 2.055 178.790 176.870 -0.225 0.000 1.073 470 L CA 2.434 57.023 54.840 -0.418 0.000 0.748 470 L CB -0.745 40.975 42.059 -0.565 0.000 0.891 470 L HN 0.260 nan 8.230 nan 0.000 0.431 471 D N -1.305 119.010 120.400 -0.143 0.000 2.403 471 D HA -0.153 4.487 4.640 0.000 0.000 0.227 471 D C 1.744 178.007 176.300 -0.061 0.000 0.995 471 D CA 0.976 54.925 54.000 -0.086 0.000 0.928 471 D CB 0.144 40.909 40.800 -0.059 0.000 0.887 471 D HN 0.433 nan 8.370 nan 0.000 0.529 472 K N -1.186 119.173 120.400 -0.068 0.000 2.462 472 K HA 0.211 4.532 4.320 0.000 0.000 0.201 472 K C 1.801 178.383 176.600 -0.031 0.000 1.268 472 K CA -0.092 56.172 56.287 -0.038 0.000 0.933 472 K CB 0.620 33.102 32.500 -0.030 0.000 1.162 472 K HN 0.127 nan 8.250 nan 0.000 0.527 473 I N 1.878 122.418 120.570 -0.049 0.000 2.353 473 I HA -0.194 3.976 4.170 0.000 0.000 0.248 473 I C 1.817 177.933 176.117 -0.002 0.000 1.119 473 I CA 1.383 62.675 61.300 -0.014 0.000 1.417 473 I CB -0.101 37.898 38.000 -0.002 0.000 1.078 473 I HN 0.181 nan 8.210 nan 0.000 0.421 474 E N 1.214 121.391 120.200 -0.037 0.000 2.072 474 E HA -0.186 4.164 4.350 0.000 0.000 0.191 474 E C 2.374 178.981 176.600 0.011 0.000 0.985 474 E CA 1.274 57.666 56.400 -0.013 0.000 0.801 474 E CB -0.173 29.502 29.700 -0.041 0.000 0.750 474 E HN 0.497 nan 8.360 nan 0.000 0.452 475 A N 1.311 124.134 122.820 0.004 0.000 1.902 475 A HA -0.135 4.185 4.320 0.000 0.000 0.217 475 A C 2.189 179.808 177.584 0.057 0.000 1.181 475 A CA 0.967 53.018 52.037 0.023 0.000 0.623 475 A CB -0.589 18.420 19.000 0.014 0.000 0.818 475 A HN 0.128 nan 8.150 nan 0.000 0.443 476 L N -0.879 120.374 121.223 0.050 0.000 2.201 476 L HA -0.204 4.136 4.340 0.000 0.000 0.212 476 L C 2.724 179.679 176.870 0.141 0.000 1.105 476 L CA 1.409 56.290 54.840 0.068 0.000 0.775 476 L CB -0.521 41.531 42.059 -0.013 0.000 0.913 476 L HN 0.558 nan 8.230 nan 0.000 0.440 477 Q N 0.685 120.553 119.800 0.114 0.000 2.297 477 Q HA -0.168 4.173 4.340 0.000 0.000 0.208 477 Q C 1.303 177.384 176.000 0.135 0.000 0.981 477 Q CA 1.222 57.115 55.803 0.151 0.000 0.876 477 Q CB 0.211 29.007 28.738 0.098 0.000 0.921 477 Q HN 0.447 nan 8.270 nan 0.000 0.446 478 R N -0.488 120.066 120.500 0.089 0.000 2.609 478 R HA 0.127 4.467 4.340 0.000 0.000 0.326 478 R C -0.405 175.935 176.300 0.067 0.000 1.090 478 R CA -0.241 55.866 56.100 0.012 0.000 1.072 478 R CB 0.238 30.532 30.300 -0.011 0.000 1.330 478 R HN 0.211 nan 8.270 nan 0.000 0.572 479 H N 1.476 120.585 119.070 0.065 0.000 2.660 479 H HA -0.013 4.543 4.556 0.000 0.000 0.374 479 H C 1.106 176.499 175.328 0.107 0.000 1.291 479 H CA 0.365 56.465 56.048 0.088 0.000 1.437 479 H CB 1.146 30.982 29.762 0.124 0.000 1.509 479 H HN 0.130 nan 8.280 nan 0.000 0.614 480 E N -0.012 120.016 120.200 -0.286 0.000 2.472 480 E HA -0.009 4.341 4.350 0.000 0.000 0.196 480 E C -0.023 176.622 176.600 0.074 0.000 1.033 480 E CA -0.153 56.188 56.400 -0.099 0.000 0.886 480 E CB 0.078 29.673 29.700 -0.175 0.000 0.944 480 E HN 0.362 nan 8.360 nan 0.000 0.492 481 N N 1.851 120.666 118.700 0.192 0.000 2.472 481 N HA -0.051 4.689 4.740 0.000 0.000 0.277 481 N C 0.699 176.348 175.510 0.232 0.000 1.081 481 N CA 0.170 53.366 53.050 0.243 0.000 0.973 481 N CB 1.123 39.807 38.487 0.330 0.000 1.105 481 N HN 0.373 nan 8.380 nan 0.000 0.470 482 E N 2.197 122.456 120.200 0.099 0.000 2.204 482 E HA -0.148 4.202 4.350 0.000 0.000 0.194 482 E C 1.046 177.470 176.600 -0.293 0.000 0.989 482 E CA 0.980 57.288 56.400 -0.154 0.000 0.824 482 E CB 0.002 29.665 29.700 -0.063 0.000 0.756 482 E HN 0.479 nan 8.360 nan 0.000 0.477 483 S N -0.137 115.502 115.700 -0.101 0.000 2.345 483 S HA -0.112 4.358 4.470 0.000 0.000 0.220 483 S C 1.914 176.453 174.600 -0.101 0.000 1.031 483 S CA 1.203 59.348 58.200 -0.091 0.000 0.996 483 S CB -0.239 62.948 63.200 -0.022 0.000 0.882 483 S HN 0.275 nan 8.310 nan 0.000 0.445 484 V N 2.150 122.049 119.914 -0.025 0.000 2.214 484 V HA -0.213 3.907 4.120 0.000 0.000 0.244 484 V C 2.246 178.357 176.094 0.027 0.000 1.045 484 V CA 2.335 64.631 62.300 -0.007 0.000 0.993 484 V CB -1.455 30.368 31.823 -0.000 0.000 0.633 484 V HN 0.790 nan 8.190 nan 0.000 0.449 485 Y N 1.217 121.570 120.300 0.089 0.000 2.193 485 Y HA -0.246 4.304 4.550 0.000 0.000 0.285 485 Y C 2.356 178.286 175.900 0.050 0.000 1.166 485 Y CA 1.862 60.008 58.100 0.077 0.000 1.181 485 Y CB -0.908 37.608 38.460 0.093 0.000 0.976 485 Y HN 0.114 nan 8.280 nan 0.000 0.520 486 K N 0.521 120.593 120.400 -0.547 0.000 2.057 486 K HA -0.107 4.213 4.320 0.000 0.000 0.207 486 K C 2.477 179.019 176.600 -0.095 0.000 1.049 486 K CA 1.232 57.305 56.287 -0.356 0.000 0.931 486 K CB -0.434 31.788 32.500 -0.463 0.000 0.714 486 K HN 0.496 nan 8.250 nan 0.000 0.440 487 A N 0.701 123.473 122.820 -0.081 0.000 1.933 487 A HA -0.140 4.181 4.320 0.000 0.000 0.218 487 A C 2.141 179.748 177.584 0.039 0.000 1.175 487 A CA 1.833 53.861 52.037 -0.015 0.000 0.628 487 A CB -0.393 18.595 19.000 -0.020 0.000 0.814 487 A HN 0.210 nan 8.150 nan 0.000 0.444 488 S N -0.266 115.470 115.700 0.059 0.000 2.335 488 S HA -0.134 4.336 4.470 0.000 0.000 0.216 488 S C 1.841 176.507 174.600 0.110 0.000 1.032 488 S CA 1.290 59.547 58.200 0.096 0.000 1.000 488 S CB -0.688 62.581 63.200 0.115 0.000 0.928 488 S HN 0.469 nan 8.310 nan 0.000 0.434 489 L N 3.203 124.502 121.223 0.125 0.000 1.987 489 L HA -0.275 4.065 4.340 0.000 0.000 0.230 489 L C 2.120 179.030 176.870 0.066 0.000 1.089 489 L CA 2.087 56.994 54.840 0.111 0.000 0.802 489 L CB -1.191 40.954 42.059 0.143 0.000 0.905 489 L HN 0.280 nan 8.230 nan 0.000 0.441 490 N N -0.236 118.488 118.700 0.039 0.000 2.064 490 N HA -0.276 4.464 4.740 0.000 0.000 0.200 490 N C 1.946 177.447 175.510 -0.016 0.000 1.028 490 N CA 2.636 55.682 53.050 -0.006 0.000 0.880 490 N CB -0.460 38.025 38.487 -0.003 0.000 1.062 490 N HN 0.496 nan 8.380 nan 0.000 0.454 491 L N 0.568 121.838 121.223 0.077 0.000 1.971 491 L HA -0.234 4.106 4.340 0.000 0.000 0.215 491 L C 2.501 179.475 176.870 0.173 0.000 1.072 491 L CA 1.072 56.015 54.840 0.172 0.000 0.758 491 L CB -0.558 41.653 42.059 0.252 0.000 0.889 491 L HN 0.209 nan 8.230 nan 0.000 0.433 492 I N 0.569 121.279 120.570 0.232 0.000 2.091 492 I HA -0.289 3.881 4.170 0.000 0.000 0.239 492 I C 2.461 178.650 176.117 0.121 0.000 1.061 492 I CA 2.003 63.471 61.300 0.279 0.000 1.317 492 I CB -1.304 36.795 38.000 0.164 0.000 1.031 492 I HN 0.464 nan 8.210 nan 0.000 0.401 493 E N 1.264 121.480 120.200 0.028 0.000 2.516 493 E HA -0.180 4.171 4.350 0.000 0.000 0.199 493 E C 1.837 178.346 176.600 -0.151 0.000 1.069 493 E CA 0.989 57.367 56.400 -0.037 0.000 0.876 493 E CB -0.181 29.505 29.700 -0.025 0.000 0.843 493 E HN 0.505 nan 8.360 nan 0.000 0.530 494 K N -1.192 119.038 120.400 -0.284 0.000 2.450 494 K HA 0.121 4.442 4.320 0.000 0.000 0.206 494 K C -0.050 175.974 176.600 -0.960 0.000 1.148 494 K CA 0.064 55.988 56.287 -0.605 0.000 1.014 494 K CB 0.470 32.518 32.500 -0.754 0.000 0.966 494 K HN 0.146 nan 8.250 nan 0.000 0.566 495 Y N -1.593 118.447 120.300 -0.433 0.000 2.563 495 Y HA 0.340 4.890 4.550 0.000 0.000 0.273 495 Y C -0.224 175.159 175.900 -0.861 0.000 1.034 495 Y CA -0.666 56.958 58.100 -0.794 0.000 1.217 495 Y CB 0.774 38.295 38.460 -1.564 0.000 1.380 495 Y HN -0.154 nan 8.280 nan 0.000 0.568 496 F N 0.000 119.955 119.950 0.009 0.000 2.286 496 F HA 0.000 4.527 4.527 0.000 0.000 0.279 496 F CA 0.000 58.022 58.000 0.036 0.000 1.383 496 F CB 0.000 39.031 39.000 0.052 0.000 1.145 496 F HN 0.000 nan 8.300 nan 0.000 0.574