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 2fm5_1_D DATA FIRST_RESID 79 DATA SEQUENCE IPRFGVKTEQ EDVLAKELED VNKWGLHVFR IAELSGNRPL TVIMHTIFQE DATA SEQUENCE RDLLKTFKIP VDTLITYLMT LEDHYHADVA YHNNIHAADV VQSTHVLLST DATA SEQUENCE PALEAVFTDL EILAAIFASA IHDVDHPGVS NQFLINTNSE LALMYNDSSV DATA SEQUENCE LENHHLAVGF KLLQEENCDI FQNLTKKQRQ SLRKMVIDIV LATDMSKHMN DATA SEQUENCE LLADLKTMVE TKKVTSSGVL LLDNYSDRIQ VLQNMVHCAD LSNPTKPLQL DATA SEQUENCE YRQWTDRIME EFFRQGDRER ERGMEISPMC DKHNASVEKS QVGFIDYIVH DATA SEQUENCE PLWETWADLV HPDAQDILDT LEDNREWYQS TIPQ 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 79 I HA 0.000 nan 4.170 nan 0.000 0.288 79 I C 0.000 176.083 176.117 -0.056 0.000 1.063 79 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 79 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 80 P HA 0.139 nan 4.420 nan 0.000 0.270 80 P C 0.687 177.909 177.300 -0.130 0.000 1.223 80 P CA -0.110 62.939 63.100 -0.085 0.000 0.785 80 P CB 0.961 32.628 31.700 -0.056 0.000 0.923 81 R N 0.255 120.607 120.500 -0.245 0.000 2.159 81 R HA -0.102 4.285 4.340 0.078 0.000 0.237 81 R C 0.506 176.485 176.300 -0.535 0.000 1.131 81 R CA 1.336 57.148 56.100 -0.479 0.000 0.982 81 R CB -0.190 29.624 30.300 -0.809 0.000 0.868 81 R HN 0.437 nan 8.270 nan 0.000 0.453 82 F N -1.387 118.606 119.950 0.072 0.000 2.735 82 F HA 0.392 4.965 4.527 0.077 0.000 0.308 82 F C 1.226 177.026 175.800 0.000 0.000 1.112 82 F CA 0.097 58.172 58.000 0.126 0.000 1.235 82 F CB 1.215 40.257 39.000 0.070 0.000 1.027 82 F HN 0.197 nan 8.300 nan 0.000 0.528 83 G N 0.331 109.078 108.800 -0.088 0.000 2.199 83 G HA2 -0.229 3.778 3.960 0.078 0.000 0.254 83 G HA3 -0.229 3.778 3.960 0.078 0.000 0.254 83 G C -0.166 174.672 174.900 -0.104 0.000 0.982 83 G CA 0.231 45.157 45.100 -0.289 0.000 0.632 83 G HN 0.220 nan 8.290 nan 0.000 0.529 84 V N 0.738 120.653 119.914 0.002 0.000 2.808 84 V HA 0.438 4.605 4.120 0.078 0.000 0.308 84 V C 0.171 176.290 176.094 0.041 0.000 1.099 84 V CA -1.296 61.012 62.300 0.015 0.000 0.920 84 V CB 1.961 33.800 31.823 0.026 0.000 1.014 84 V HN 0.323 nan 8.190 nan 0.000 0.425 85 K N 1.910 122.320 120.400 0.016 0.000 2.401 85 K HA 0.542 4.909 4.320 0.078 0.000 0.278 85 K C -0.161 176.461 176.600 0.037 0.000 1.018 85 K CA 0.163 56.462 56.287 0.020 0.000 0.981 85 K CB 0.997 33.499 32.500 0.003 0.000 0.933 85 K HN 0.730 nan 8.250 nan 0.000 0.477 86 T N 0.687 115.271 114.554 0.049 0.000 3.393 86 T HA 0.050 4.447 4.350 0.078 0.000 0.359 86 T C 0.235 174.967 174.700 0.053 0.000 1.380 86 T CA -0.764 61.369 62.100 0.055 0.000 1.132 86 T CB 0.930 69.847 68.868 0.082 0.000 1.284 86 T HN 0.743 nan 8.240 nan 0.000 0.477 87 E N 2.701 122.922 120.200 0.036 0.000 2.299 87 E HA 0.014 4.411 4.350 0.078 0.000 0.193 87 E C 0.968 177.591 176.600 0.039 0.000 0.998 87 E CA 0.129 56.548 56.400 0.031 0.000 0.851 87 E CB 0.165 29.876 29.700 0.019 0.000 0.795 87 E HN 0.485 nan 8.360 nan 0.000 0.492 88 Q N 1.119 120.943 119.800 0.040 0.000 2.373 88 Q HA -0.001 4.386 4.340 0.078 0.000 0.206 88 Q C 1.200 177.239 176.000 0.066 0.000 0.942 88 Q CA 0.215 56.041 55.803 0.038 0.000 0.953 88 Q CB 0.291 29.042 28.738 0.022 0.000 1.022 88 Q HN 0.487 nan 8.270 nan 0.000 0.502 89 E N 0.921 121.182 120.200 0.101 0.000 2.208 89 E HA -0.244 4.153 4.350 0.078 0.000 0.202 89 E C 0.782 177.503 176.600 0.202 0.000 1.014 89 E CA 1.394 57.911 56.400 0.195 0.000 0.819 89 E CB 0.373 30.173 29.700 0.167 0.000 0.735 89 E HN 0.378 nan 8.360 nan 0.000 0.469 90 D N -0.430 120.040 120.400 0.117 0.000 2.084 90 D HA -0.141 4.546 4.640 0.078 0.000 0.196 90 D C 2.103 178.445 176.300 0.069 0.000 0.985 90 D CA 1.303 55.360 54.000 0.096 0.000 0.826 90 D CB -0.295 40.541 40.800 0.060 0.000 0.978 90 D HN 0.138 nan 8.370 nan 0.000 0.456 91 V N 1.548 121.487 119.914 0.042 0.000 2.343 91 V HA -0.219 3.948 4.120 0.078 0.000 0.247 91 V C 2.525 178.611 176.094 -0.013 0.000 1.051 91 V CA 1.071 63.381 62.300 0.016 0.000 1.036 91 V CB -0.530 31.299 31.823 0.009 0.000 0.654 91 V HN 0.102 nan 8.190 nan 0.000 0.451 92 L N 1.132 122.338 121.223 -0.029 0.000 2.017 92 L HA -0.063 4.324 4.340 0.078 0.000 0.208 92 L C 2.488 179.192 176.870 -0.275 0.000 1.073 92 L CA 2.356 57.109 54.840 -0.145 0.000 0.745 92 L CB -1.097 40.871 42.059 -0.152 0.000 0.894 92 L HN 0.210 nan 8.230 nan 0.000 0.432 93 A N -0.514 122.224 122.820 -0.136 0.000 1.908 93 A HA -0.260 4.106 4.320 0.078 0.000 0.218 93 A C 2.317 179.885 177.584 -0.027 0.000 1.181 93 A CA 2.131 54.153 52.037 -0.025 0.000 0.627 93 A CB -0.546 18.697 19.000 0.405 0.000 0.818 93 A HN 0.551 nan 8.150 nan 0.000 0.445 94 K N -0.549 119.849 120.400 -0.004 0.000 2.026 94 K HA -0.132 4.235 4.320 0.078 0.000 0.208 94 K C 1.968 178.546 176.600 -0.037 0.000 1.048 94 K CA 1.352 57.638 56.287 -0.002 0.000 0.929 94 K CB -0.177 32.331 32.500 0.013 0.000 0.713 94 K HN 0.385 nan 8.250 nan 0.000 0.439 95 E N 1.094 121.257 120.200 -0.062 0.000 2.118 95 E HA -0.156 4.241 4.350 0.078 0.000 0.195 95 E C 1.946 178.476 176.600 -0.117 0.000 0.992 95 E CA 1.001 57.357 56.400 -0.075 0.000 0.804 95 E CB -0.187 29.475 29.700 -0.062 0.000 0.741 95 E HN 0.328 nan 8.360 nan 0.000 0.458 96 L N 1.009 122.132 121.223 -0.166 0.000 2.622 96 L HA -0.087 4.300 4.340 0.078 0.000 0.233 96 L C 1.939 178.765 176.870 -0.075 0.000 1.156 96 L CA 0.460 55.201 54.840 -0.165 0.000 0.866 96 L CB -0.239 41.638 42.059 -0.304 0.000 0.980 96 L HN 0.069 nan 8.230 nan 0.000 0.448 97 E N -0.070 120.101 120.200 -0.049 0.000 2.347 97 E HA -0.135 4.262 4.350 0.078 0.000 0.196 97 E C 0.479 177.070 176.600 -0.015 0.000 1.008 97 E CA 0.574 56.967 56.400 -0.011 0.000 0.852 97 E CB 0.138 29.838 29.700 -0.000 0.000 0.783 97 E HN 0.498 nan 8.360 nan 0.000 0.505 98 D N 0.550 120.921 120.400 -0.049 0.000 2.358 98 D HA -0.018 4.669 4.640 0.078 0.000 0.224 98 D C 1.470 177.756 176.300 -0.024 0.000 1.123 98 D CA 0.038 54.007 54.000 -0.051 0.000 0.833 98 D CB 0.717 41.443 40.800 -0.123 0.000 0.946 98 D HN -0.026 nan 8.370 nan 0.000 0.505 99 V N 1.357 121.271 119.914 -0.000 0.000 2.469 99 V HA -0.228 3.939 4.120 0.078 0.000 0.251 99 V C 1.219 177.408 176.094 0.157 0.000 1.064 99 V CA 1.613 63.937 62.300 0.039 0.000 1.066 99 V CB -0.171 31.662 31.823 0.017 0.000 0.667 99 V HN 0.183 nan 8.190 nan 0.000 0.461 100 N N 0.116 118.905 118.700 0.149 0.000 2.398 100 N HA 0.084 4.871 4.740 0.078 0.000 0.188 100 N C 0.182 175.751 175.510 0.098 0.000 1.122 100 N CA 0.298 53.435 53.050 0.146 0.000 0.866 100 N CB 0.151 38.700 38.487 0.104 0.000 0.970 100 N HN 0.570 nan 8.380 nan 0.000 0.462 101 K N -0.048 120.404 120.400 0.087 0.000 2.182 101 K HA 0.169 4.536 4.320 0.078 0.000 0.262 101 K C -0.436 176.248 176.600 0.140 0.000 0.957 101 K CA -0.704 55.642 56.287 0.098 0.000 0.842 101 K CB 1.844 34.367 32.500 0.039 0.000 1.099 101 K HN 0.069 nan 8.250 nan 0.000 0.438 102 W N 2.259 123.540 121.300 -0.031 0.000 2.308 102 W HA 0.072 4.780 4.660 0.079 0.000 0.324 102 W C 0.497 176.993 176.519 -0.037 0.000 1.387 102 W CA 1.501 58.824 57.345 -0.036 0.000 1.250 102 W CB 0.655 30.085 29.460 -0.049 0.000 1.257 102 W HN 0.978 nan 8.180 nan 0.000 0.554 103 G N 4.266 112.916 108.800 -0.250 0.000 2.138 103 G HA2 -0.290 3.717 3.960 0.078 0.000 0.193 103 G HA3 -0.290 3.717 3.960 0.078 0.000 0.193 103 G C -0.437 174.390 174.900 -0.121 0.000 0.998 103 G CA -0.199 44.818 45.100 -0.139 0.000 0.668 103 G HN 0.625 nan 8.290 nan 0.000 0.516 104 L N 1.054 122.179 121.223 -0.164 0.000 2.529 104 L HA 0.385 4.772 4.340 0.078 0.000 0.287 104 L C 0.885 177.691 176.870 -0.108 0.000 1.241 104 L CA 0.271 54.996 54.840 -0.190 0.000 0.857 104 L CB 0.081 42.053 42.059 -0.144 0.000 1.113 104 L HN 0.341 nan 8.230 nan 0.000 0.504 105 H N 4.151 123.174 119.070 -0.078 0.000 2.855 105 H HA 0.083 4.685 4.556 0.077 0.000 0.238 105 H C 1.146 176.403 175.328 -0.118 0.000 1.847 105 H CA -0.141 55.865 56.048 -0.069 0.000 1.368 105 H CB 0.552 30.289 29.762 -0.043 0.000 1.758 105 H HN 0.633 nan 8.280 nan 0.000 0.546 106 V N 1.918 121.765 119.914 -0.113 0.000 2.490 106 V HA -0.282 3.885 4.120 0.078 0.000 0.250 106 V C 1.429 177.351 176.094 -0.287 0.000 1.061 106 V CA 1.777 63.930 62.300 -0.246 0.000 1.064 106 V CB -0.479 31.140 31.823 -0.339 0.000 0.670 106 V HN 0.542 nan 8.190 nan 0.000 0.461 107 F N 0.456 120.330 119.950 -0.126 0.000 2.186 107 F HA -0.028 4.545 4.527 0.076 0.000 0.299 107 F C 2.526 178.253 175.800 -0.123 0.000 1.090 107 F CA 1.831 59.726 58.000 -0.176 0.000 1.307 107 F CB -0.751 38.093 39.000 -0.262 0.000 1.019 107 F HN 0.140 nan 8.300 nan 0.000 0.489 108 R N 1.064 121.610 120.500 0.078 0.000 2.075 108 R HA -0.070 4.317 4.340 0.078 0.000 0.232 108 R C 2.038 178.333 176.300 -0.008 0.000 1.126 108 R CA 1.459 57.573 56.100 0.024 0.000 0.963 108 R CB -0.992 29.327 30.300 0.031 0.000 0.858 108 R HN 0.321 nan 8.270 nan 0.000 0.435 109 I N 0.307 120.859 120.570 -0.030 0.000 2.286 109 I HA -0.232 3.985 4.170 0.078 0.000 0.248 109 I C 2.164 178.240 176.117 -0.068 0.000 1.115 109 I CA 1.248 62.505 61.300 -0.071 0.000 1.392 109 I CB -0.400 37.537 38.000 -0.104 0.000 1.065 109 I HN 0.297 nan 8.210 nan 0.000 0.418 110 A N 0.633 123.416 122.820 -0.061 0.000 1.902 110 A HA -0.214 4.152 4.320 0.078 0.000 0.217 110 A C 2.180 179.747 177.584 -0.028 0.000 1.181 110 A CA 1.608 53.616 52.037 -0.049 0.000 0.623 110 A CB -0.485 18.492 19.000 -0.038 0.000 0.818 110 A HN 0.457 nan 8.150 nan 0.000 0.443 111 E N 0.013 120.202 120.200 -0.017 0.000 2.028 111 E HA -0.122 4.275 4.350 0.078 0.000 0.191 111 E C 1.902 178.490 176.600 -0.020 0.000 0.988 111 E CA 1.185 57.575 56.400 -0.017 0.000 0.799 111 E CB -0.366 29.324 29.700 -0.017 0.000 0.755 111 E HN 0.606 nan 8.360 nan 0.000 0.447 112 L N 1.318 122.525 121.223 -0.026 0.000 2.265 112 L HA -0.120 4.267 4.340 0.078 0.000 0.215 112 L C 2.414 179.271 176.870 -0.021 0.000 1.117 112 L CA 1.109 55.934 54.840 -0.025 0.000 0.782 112 L CB -0.397 41.639 42.059 -0.038 0.000 0.914 112 L HN 0.169 nan 8.230 nan 0.000 0.441 113 S N -1.052 114.631 115.700 -0.030 0.000 2.575 113 S HA 0.219 4.736 4.470 0.078 0.000 0.215 113 S C 1.346 175.940 174.600 -0.011 0.000 0.966 113 S CA 0.225 58.413 58.200 -0.019 0.000 0.911 113 S CB 0.475 63.652 63.200 -0.037 0.000 0.780 113 S HN 0.476 nan 8.310 nan 0.000 0.514 114 G N 2.084 110.876 108.800 -0.013 0.000 2.256 114 G HA2 -0.304 3.703 3.960 0.078 0.000 0.272 114 G HA3 -0.304 3.703 3.960 0.078 0.000 0.272 114 G C 0.177 175.068 174.900 -0.015 0.000 1.076 114 G CA 0.017 45.110 45.100 -0.011 0.000 0.882 114 G HN 0.974 nan 8.290 nan 0.000 0.497 115 N N -1.291 117.397 118.700 -0.020 0.000 2.758 115 N HA -0.187 4.600 4.740 0.078 0.000 0.248 115 N C 0.756 176.247 175.510 -0.031 0.000 1.076 115 N CA 1.629 54.666 53.050 -0.023 0.000 0.696 115 N CB -0.551 37.927 38.487 -0.014 0.000 0.979 115 N HN 0.757 nan 8.380 nan 0.000 0.550 116 R N -0.373 120.105 120.500 -0.037 0.000 2.776 116 R HA 0.202 4.589 4.340 0.078 0.000 0.391 116 R C -1.743 174.522 176.300 -0.057 0.000 1.116 116 R CA -0.819 55.256 56.100 -0.042 0.000 1.056 116 R CB 0.819 31.101 30.300 -0.029 0.000 1.369 116 R HN 0.340 nan 8.270 nan 0.000 0.590 117 P HA -0.177 nan 4.420 nan 0.000 0.216 117 P C 1.402 178.641 177.300 -0.103 0.000 1.153 117 P CA 0.748 63.790 63.100 -0.098 0.000 0.848 117 P CB 0.369 31.997 31.700 -0.120 0.000 0.787 118 L N 0.073 121.224 121.223 -0.120 0.000 2.017 118 L HA -0.086 4.301 4.340 0.078 0.000 0.208 118 L C 2.353 179.177 176.870 -0.075 0.000 1.073 118 L CA 2.297 57.062 54.840 -0.125 0.000 0.745 118 L CB -1.775 40.179 42.059 -0.175 0.000 0.894 118 L HN -0.074 nan 8.230 nan 0.000 0.432 119 T N -1.097 113.418 114.554 -0.064 0.000 2.674 119 T HA -0.173 4.224 4.350 0.078 0.000 0.265 119 T C 1.964 176.667 174.700 0.005 0.000 1.039 119 T CA 1.790 63.864 62.100 -0.043 0.000 1.150 119 T CB -0.430 68.408 68.868 -0.050 0.000 0.864 119 T HN 0.186 nan 8.240 nan 0.000 0.427 120 V N 1.236 121.153 119.914 0.005 0.000 2.295 120 V HA -0.132 4.034 4.120 0.078 0.000 0.246 120 V C 2.402 178.524 176.094 0.047 0.000 1.049 120 V CA 1.510 63.840 62.300 0.051 0.000 1.024 120 V CB -0.556 31.261 31.823 -0.011 0.000 0.648 120 V HN 0.470 nan 8.190 nan 0.000 0.447 121 I N -1.086 119.473 120.570 -0.018 0.000 2.202 121 I HA -0.259 3.958 4.170 0.078 0.000 0.242 121 I C 2.576 178.695 176.117 0.004 0.000 1.091 121 I CA 1.381 62.661 61.300 -0.034 0.000 1.368 121 I CB -0.314 37.643 38.000 -0.072 0.000 1.058 121 I HN 0.266 nan 8.210 nan 0.000 0.410 122 M N -0.282 119.331 119.600 0.022 0.000 2.086 122 M HA -0.259 4.268 4.480 0.078 0.000 0.261 122 M C 2.485 178.849 176.300 0.107 0.000 1.067 122 M CA 1.919 57.258 55.300 0.067 0.000 1.116 122 M CB -1.446 31.142 32.600 -0.020 0.000 1.348 122 M HN 0.293 nan 8.290 nan 0.000 0.407 123 H N 0.282 119.339 119.070 -0.021 0.000 2.319 123 H HA -0.105 4.498 4.556 0.078 0.000 0.299 123 H C 1.787 177.184 175.328 0.115 0.000 1.092 123 H CA 2.562 58.622 56.048 0.020 0.000 1.302 123 H CB -0.213 29.564 29.762 0.025 0.000 1.373 123 H HN 0.271 nan 8.280 nan 0.000 0.497 124 T N 0.546 115.125 114.554 0.041 0.000 2.684 124 T HA -0.124 4.272 4.350 0.078 0.000 0.267 124 T C 2.248 176.924 174.700 -0.040 0.000 1.036 124 T CA 1.670 63.765 62.100 -0.008 0.000 1.148 124 T CB -0.286 68.594 68.868 0.020 0.000 0.863 124 T HN 0.295 nan 8.240 nan 0.000 0.436 125 I N -0.067 120.479 120.570 -0.040 0.000 2.252 125 I HA -0.121 4.095 4.170 0.078 0.000 0.245 125 I C 2.037 178.175 176.117 0.035 0.000 1.102 125 I CA 1.220 62.437 61.300 -0.138 0.000 1.385 125 I CB -0.342 37.522 38.000 -0.227 0.000 1.064 125 I HN 0.138 nan 8.210 nan 0.000 0.414 126 F N 1.071 120.977 119.950 -0.075 0.000 2.102 126 F HA -0.236 4.339 4.527 0.080 0.000 0.298 126 F C 2.755 178.529 175.800 -0.043 0.000 1.105 126 F CA 1.380 59.372 58.000 -0.013 0.000 1.239 126 F CB -0.682 38.335 39.000 0.029 0.000 0.991 126 F HN 0.086 nan 8.300 nan 0.000 0.474 127 Q N 0.080 119.908 119.800 0.047 0.000 2.050 127 Q HA -0.250 4.137 4.340 0.078 0.000 0.202 127 Q C 2.267 178.268 176.000 0.002 0.000 0.980 127 Q CA 1.739 57.524 55.803 -0.029 0.000 0.840 127 Q CB -0.785 27.866 28.738 -0.146 0.000 0.898 127 Q HN 0.558 nan 8.270 nan 0.000 0.424 128 E N 0.781 120.982 120.200 0.002 0.000 2.085 128 E HA -0.183 4.214 4.350 0.078 0.000 0.194 128 E C 1.552 178.177 176.600 0.041 0.000 0.994 128 E CA 0.963 57.379 56.400 0.026 0.000 0.801 128 E CB 0.110 29.828 29.700 0.030 0.000 0.743 128 E HN 0.196 nan 8.360 nan 0.000 0.453 129 R N 0.043 120.560 120.500 0.028 0.000 2.310 129 R HA -0.006 4.381 4.340 0.078 0.000 0.202 129 R C 0.123 176.423 176.300 -0.001 0.000 0.933 129 R CA 0.620 56.736 56.100 0.026 0.000 1.054 129 R CB 0.168 30.475 30.300 0.011 0.000 0.985 129 R HN 0.167 nan 8.270 nan 0.000 0.489 130 D N -0.079 120.324 120.400 0.005 0.000 3.012 130 D HA -0.191 4.496 4.640 0.078 0.000 0.222 130 D C 0.612 176.912 176.300 -0.000 0.000 1.167 130 D CA 0.493 54.495 54.000 0.004 0.000 0.854 130 D CB -1.032 39.762 40.800 -0.010 0.000 1.107 130 D HN 0.245 nan 8.370 nan 0.000 0.421 131 L N -0.634 120.589 121.223 -0.000 0.000 2.131 131 L HA -0.171 4.216 4.340 0.078 0.000 0.210 131 L C 2.416 179.403 176.870 0.194 0.000 1.092 131 L CA 0.881 55.751 54.840 0.050 0.000 0.759 131 L CB -0.337 41.570 42.059 -0.253 0.000 0.903 131 L HN 0.208 nan 8.230 nan 0.000 0.435 132 L N -0.249 121.102 121.223 0.213 0.000 2.012 132 L HA -0.231 4.155 4.340 0.078 0.000 0.210 132 L C 2.605 179.554 176.870 0.133 0.000 1.073 132 L CA 1.772 56.746 54.840 0.224 0.000 0.748 132 L CB -0.583 41.592 42.059 0.193 0.000 0.891 132 L HN 0.134 nan 8.230 nan 0.000 0.431 133 K N -1.057 119.381 120.400 0.064 0.000 2.031 133 K HA -0.083 4.284 4.320 0.078 0.000 0.205 133 K C 2.104 178.676 176.600 -0.047 0.000 1.049 133 K CA 1.705 58.002 56.287 0.015 0.000 0.939 133 K CB -0.518 31.980 32.500 -0.003 0.000 0.717 133 K HN 0.258 nan 8.250 nan 0.000 0.438 134 T N 0.849 115.324 114.554 -0.133 0.000 2.759 134 T HA -0.124 4.272 4.350 0.078 0.000 0.269 134 T C 1.001 175.379 174.700 -0.538 0.000 1.042 134 T CA 1.361 63.231 62.100 -0.384 0.000 1.140 134 T CB -0.134 68.386 68.868 -0.580 0.000 0.864 134 T HN 0.090 nan 8.240 nan 0.000 0.455 135 F N 0.646 120.627 119.950 0.051 0.000 2.668 135 F HA 0.412 4.987 4.527 0.080 0.000 0.301 135 F C 0.679 176.524 175.800 0.075 0.000 1.106 135 F CA -0.897 57.145 58.000 0.071 0.000 1.289 135 F CB -0.181 38.882 39.000 0.104 0.000 1.006 135 F HN -0.115 nan 8.300 nan 0.000 0.535 136 K N 1.301 121.795 120.400 0.156 0.000 3.311 136 K HA -0.212 4.155 4.320 0.078 0.000 0.270 136 K C -0.427 176.254 176.600 0.135 0.000 0.927 136 K CA 0.384 56.742 56.287 0.119 0.000 0.706 136 K CB -1.689 30.865 32.500 0.090 0.000 1.418 136 K HN 0.358 nan 8.250 nan 0.000 0.459 137 I N 2.305 122.973 120.570 0.163 0.000 2.301 137 I HA 0.159 4.376 4.170 0.078 0.000 0.292 137 I C -1.563 174.615 176.117 0.101 0.000 1.046 137 I CA -2.321 59.060 61.300 0.135 0.000 1.282 137 I CB 0.604 38.718 38.000 0.190 0.000 1.409 137 I HN -0.041 nan 8.210 nan 0.000 0.484 138 P HA -0.056 nan 4.420 nan 0.000 0.265 138 P C 0.873 178.208 177.300 0.058 0.000 1.193 138 P CA 0.097 63.230 63.100 0.055 0.000 0.765 138 P CB 1.557 33.279 31.700 0.036 0.000 0.823 139 V N 3.026 122.980 119.914 0.067 0.000 2.332 139 V HA -0.244 3.923 4.120 0.078 0.000 0.248 139 V C 1.927 178.039 176.094 0.030 0.000 1.055 139 V CA 2.741 65.088 62.300 0.078 0.000 1.038 139 V CB -0.955 30.925 31.823 0.094 0.000 0.651 139 V HN 0.639 nan 8.190 nan 0.000 0.450 140 D N -1.531 118.878 120.400 0.015 0.000 2.178 140 D HA -0.156 4.530 4.640 0.078 0.000 0.202 140 D C 1.954 178.255 176.300 0.001 0.000 0.974 140 D CA 1.773 55.771 54.000 -0.003 0.000 0.841 140 D CB -0.856 39.944 40.800 0.000 0.000 0.953 140 D HN 0.481 nan 8.370 nan 0.000 0.478 141 T N 1.062 115.622 114.554 0.010 0.000 2.737 141 T HA -0.092 4.305 4.350 0.078 0.000 0.265 141 T C 1.896 176.603 174.700 0.012 0.000 1.038 141 T CA 0.966 63.072 62.100 0.010 0.000 1.144 141 T CB -0.393 68.474 68.868 -0.002 0.000 0.866 141 T HN 0.080 nan 8.240 nan 0.000 0.434 142 L N 1.253 122.474 121.223 -0.003 0.000 1.989 142 L HA -0.007 4.380 4.340 0.078 0.000 0.211 142 L C 2.182 179.042 176.870 -0.017 0.000 1.071 142 L CA 1.632 56.455 54.840 -0.029 0.000 0.749 142 L CB -0.704 41.335 42.059 -0.033 0.000 0.890 142 L HN 0.272 nan 8.230 nan 0.000 0.431 143 I N -1.083 119.463 120.570 -0.041 0.000 2.226 143 I HA -0.297 3.920 4.170 0.078 0.000 0.245 143 I C 2.184 178.273 176.117 -0.045 0.000 1.100 143 I CA 1.675 62.926 61.300 -0.081 0.000 1.374 143 I CB -0.712 37.206 38.000 -0.137 0.000 1.057 143 I HN 0.315 nan 8.210 nan 0.000 0.413 144 T N -0.107 114.440 114.554 -0.012 0.000 2.777 144 T HA -0.234 4.163 4.350 0.078 0.000 0.266 144 T C 1.772 176.477 174.700 0.008 0.000 1.040 144 T CA 1.381 63.481 62.100 -0.000 0.000 1.141 144 T CB -0.444 68.435 68.868 0.018 0.000 0.868 144 T HN 0.341 nan 8.240 nan 0.000 0.444 145 Y N 1.965 122.232 120.300 -0.056 0.000 2.145 145 Y HA -0.085 4.513 4.550 0.081 0.000 0.286 145 Y C 1.995 177.872 175.900 -0.037 0.000 1.145 145 Y CA 1.089 59.160 58.100 -0.050 0.000 1.148 145 Y CB -0.607 37.802 38.460 -0.085 0.000 0.981 145 Y HN 0.112 nan 8.280 nan 0.000 0.507 146 L N -0.554 120.590 121.223 -0.131 0.000 2.012 146 L HA -0.310 4.077 4.340 0.078 0.000 0.210 146 L C 2.579 179.344 176.870 -0.174 0.000 1.073 146 L CA 1.918 56.652 54.840 -0.176 0.000 0.748 146 L CB -0.617 41.390 42.059 -0.086 0.000 0.891 146 L HN 0.327 nan 8.230 nan 0.000 0.431 147 M N -1.060 118.469 119.600 -0.119 0.000 2.159 147 M HA -0.172 4.355 4.480 0.078 0.000 0.263 147 M C 2.283 178.539 176.300 -0.074 0.000 1.063 147 M CA 1.829 57.082 55.300 -0.078 0.000 1.110 147 M CB -0.653 31.914 32.600 -0.054 0.000 1.374 147 M HN 0.254 nan 8.290 nan 0.000 0.411 148 T N 1.224 115.707 114.554 -0.119 0.000 2.737 148 T HA -0.134 4.263 4.350 0.078 0.000 0.265 148 T C 1.700 176.362 174.700 -0.062 0.000 1.038 148 T CA 1.241 63.300 62.100 -0.069 0.000 1.144 148 T CB -0.347 68.448 68.868 -0.122 0.000 0.866 148 T HN 0.239 nan 8.240 nan 0.000 0.434 149 L N 1.504 122.517 121.223 -0.349 0.000 1.989 149 L HA -0.067 4.320 4.340 0.078 0.000 0.211 149 L C 2.452 179.354 176.870 0.054 0.000 1.071 149 L CA 2.089 56.766 54.840 -0.272 0.000 0.749 149 L CB -0.790 40.977 42.059 -0.486 0.000 0.890 149 L HN 0.291 nan 8.230 nan 0.000 0.431 150 E N -0.794 119.426 120.200 0.033 0.000 2.085 150 E HA -0.273 4.123 4.350 0.078 0.000 0.194 150 E C 1.710 178.400 176.600 0.150 0.000 0.994 150 E CA 1.611 58.080 56.400 0.114 0.000 0.801 150 E CB -0.117 29.579 29.700 -0.007 0.000 0.743 150 E HN 0.551 nan 8.360 nan 0.000 0.453 151 D N -0.589 119.859 120.400 0.079 0.000 2.263 151 D HA -0.135 4.552 4.640 0.078 0.000 0.208 151 D C 0.968 177.237 176.300 -0.051 0.000 0.971 151 D CA 1.006 55.011 54.000 0.008 0.000 0.867 151 D CB -0.178 40.598 40.800 -0.040 0.000 0.929 151 D HN 0.391 nan 8.370 nan 0.000 0.492 152 H N -1.823 117.270 119.070 0.039 0.000 2.526 152 H HA 0.151 4.734 4.556 0.046 0.000 0.274 152 H C -0.350 175.019 175.328 0.069 0.000 0.999 152 H CA -0.031 56.032 56.048 0.026 0.000 1.157 152 H CB -0.105 29.625 29.762 -0.054 0.000 1.407 152 H HN 0.110 nan 8.280 nan 0.000 0.568 153 Y N 0.445 120.845 120.300 0.165 0.000 2.320 153 Y HA 0.164 4.769 4.550 0.092 0.000 0.324 153 Y C 0.524 176.588 175.900 0.273 0.000 1.190 153 Y CA -0.542 57.666 58.100 0.180 0.000 1.215 153 Y CB 0.690 39.189 38.460 0.065 0.000 1.221 153 Y HN 0.240 nan 8.280 nan 0.000 0.486 154 H N 2.104 121.290 119.070 0.194 0.000 2.668 154 H HA 0.259 4.862 4.556 0.079 0.000 0.303 154 H C 0.369 175.764 175.328 0.112 0.000 1.074 154 H CA -0.117 56.006 56.048 0.124 0.000 1.406 154 H CB 1.394 31.229 29.762 0.121 0.000 1.442 154 H HN 0.951 nan 8.280 nan 0.000 0.482 155 A N 3.362 126.284 122.820 0.170 0.000 2.067 155 A HA -0.170 4.197 4.320 0.078 0.000 0.219 155 A C 1.776 179.419 177.584 0.098 0.000 1.158 155 A CA 1.340 53.440 52.037 0.104 0.000 0.661 155 A CB -0.118 18.912 19.000 0.051 0.000 0.801 155 A HN 0.847 nan 8.150 nan 0.000 0.452 156 D N -0.599 119.872 120.400 0.117 0.000 2.340 156 D HA 0.051 4.737 4.640 0.078 0.000 0.220 156 D C 0.041 176.413 176.300 0.121 0.000 1.039 156 D CA 0.154 54.214 54.000 0.099 0.000 0.866 156 D CB -0.210 40.641 40.800 0.084 0.000 0.913 156 D HN 0.151 nan 8.370 nan 0.000 0.523 157 V N 1.534 121.542 119.914 0.157 0.000 2.383 157 V HA 0.362 4.529 4.120 0.078 0.000 0.275 157 V C 1.530 177.691 176.094 0.113 0.000 1.036 157 V CA -0.248 62.140 62.300 0.146 0.000 0.889 157 V CB 1.064 32.992 31.823 0.175 0.000 0.985 157 V HN 0.180 nan 8.190 nan 0.000 0.459 158 A N 4.195 127.073 122.820 0.096 0.000 1.902 158 A HA -0.183 4.184 4.320 0.078 0.000 0.217 158 A C 1.795 179.443 177.584 0.107 0.000 1.181 158 A CA 1.996 54.081 52.037 0.081 0.000 0.623 158 A CB -0.351 18.685 19.000 0.061 0.000 0.818 158 A HN 0.916 nan 8.150 nan 0.000 0.443 159 Y N -1.047 119.227 120.300 -0.043 0.000 2.439 159 Y HA 0.196 4.791 4.550 0.076 0.000 0.281 159 Y C 0.865 176.618 175.900 -0.246 0.000 1.145 159 Y CA 0.583 58.600 58.100 -0.138 0.000 1.252 159 Y CB 0.112 38.355 38.460 -0.362 0.000 1.271 159 Y HN 0.362 nan 8.280 nan 0.000 0.516 160 H N 2.110 121.172 119.070 -0.012 0.000 3.220 160 H HA 0.155 4.758 4.556 0.078 0.000 0.225 160 H C -0.711 174.635 175.328 0.030 0.000 1.869 160 H CA -0.000 55.953 56.048 -0.157 0.000 1.428 160 H CB -0.984 28.438 29.762 -0.567 0.000 1.792 160 H HN 0.412 nan 8.280 nan 0.000 0.595 161 N N -0.781 117.979 118.700 0.101 0.000 3.201 161 N HA 0.035 4.822 4.740 0.078 0.000 0.344 161 N C 1.028 176.459 175.510 -0.131 0.000 1.465 161 N CA -0.928 52.213 53.050 0.152 0.000 0.731 161 N CB 0.300 38.848 38.487 0.102 0.000 1.677 161 N HN 0.124 nan 8.380 nan 0.000 0.631 162 N N 0.109 118.684 118.700 -0.209 0.000 2.289 162 N HA -0.119 4.668 4.740 0.078 0.000 0.184 162 N C 1.179 176.488 175.510 -0.334 0.000 1.016 162 N CA 1.137 53.893 53.050 -0.490 0.000 0.872 162 N CB -0.453 37.899 38.487 -0.225 0.000 0.973 162 N HN 0.656 nan 8.380 nan 0.000 0.433 163 I N 0.502 120.981 120.570 -0.151 0.000 2.286 163 I HA -0.221 3.996 4.170 0.078 0.000 0.245 163 I C 2.633 178.733 176.117 -0.029 0.000 1.104 163 I CA 1.316 62.566 61.300 -0.084 0.000 1.397 163 I CB -0.516 37.477 38.000 -0.011 0.000 1.072 163 I HN 0.179 nan 8.210 nan 0.000 0.417 164 H N 1.577 120.550 119.070 -0.163 0.000 2.353 164 H HA -0.122 4.480 4.556 0.076 0.000 0.300 164 H C 2.143 177.290 175.328 -0.303 0.000 1.090 164 H CA 1.751 57.555 56.048 -0.406 0.000 1.327 164 H CB -0.059 29.335 29.762 -0.613 0.000 1.383 164 H HN 0.265 nan 8.280 nan 0.000 0.508 165 A N 1.130 123.670 122.820 -0.466 0.000 1.865 165 A HA -0.098 4.269 4.320 0.078 0.000 0.217 165 A C 2.694 180.074 177.584 -0.341 0.000 1.191 165 A CA 2.072 53.825 52.037 -0.474 0.000 0.623 165 A CB -1.534 16.951 19.000 -0.857 0.000 0.826 165 A HN 0.653 nan 8.150 nan 0.000 0.444 166 A N -0.173 122.460 122.820 -0.310 0.000 1.908 166 A HA -0.233 4.134 4.320 0.078 0.000 0.218 166 A C 1.854 179.314 177.584 -0.207 0.000 1.181 166 A CA 2.338 54.246 52.037 -0.216 0.000 0.627 166 A CB -0.760 18.125 19.000 -0.192 0.000 0.818 166 A HN 0.575 nan 8.150 nan 0.000 0.445 167 D N -0.564 119.690 120.400 -0.243 0.000 2.097 167 D HA -0.116 4.570 4.640 0.078 0.000 0.195 167 D C 1.782 177.902 176.300 -0.301 0.000 0.989 167 D CA 1.594 55.441 54.000 -0.254 0.000 0.827 167 D CB -0.125 40.525 40.800 -0.250 0.000 0.966 167 D HN 0.147 nan 8.370 nan 0.000 0.456 168 V N -0.182 119.505 119.914 -0.377 0.000 2.427 168 V HA -0.182 3.984 4.120 0.078 0.000 0.248 168 V C 2.630 178.604 176.094 -0.199 0.000 1.051 168 V CA 1.112 63.211 62.300 -0.336 0.000 1.048 168 V CB -0.320 31.221 31.823 -0.469 0.000 0.666 168 V HN 0.143 nan 8.190 nan 0.000 0.456 169 V N -0.190 119.631 119.914 -0.155 0.000 2.255 169 V HA -0.318 3.849 4.120 0.078 0.000 0.247 169 V C 2.566 178.656 176.094 -0.007 0.000 1.051 169 V CA 2.414 64.679 62.300 -0.058 0.000 1.018 169 V CB -0.654 31.145 31.823 -0.040 0.000 0.641 169 V HN 0.555 nan 8.190 nan 0.000 0.445 170 Q N -0.171 119.603 119.800 -0.043 0.000 2.084 170 Q HA -0.184 4.203 4.340 0.078 0.000 0.202 170 Q C 2.385 178.412 176.000 0.045 0.000 0.978 170 Q CA 2.256 58.068 55.803 0.014 0.000 0.844 170 Q CB -0.213 28.488 28.738 -0.061 0.000 0.898 170 Q HN 0.664 nan 8.270 nan 0.000 0.426 171 S N -0.097 115.559 115.700 -0.073 0.000 2.383 171 S HA -0.094 4.423 4.470 0.078 0.000 0.227 171 S C 1.960 176.655 174.600 0.158 0.000 1.026 171 S CA 1.564 59.740 58.200 -0.041 0.000 0.981 171 S CB -0.320 62.749 63.200 -0.218 0.000 0.818 171 S HN 0.450 nan 8.310 nan 0.000 0.472 172 T N 0.616 115.205 114.554 0.058 0.000 2.821 172 T HA -0.123 4.274 4.350 0.078 0.000 0.267 172 T C 1.715 176.480 174.700 0.107 0.000 1.046 172 T CA 1.616 63.743 62.100 0.045 0.000 1.139 172 T CB -0.399 68.461 68.868 -0.014 0.000 0.871 172 T HN 0.565 nan 8.240 nan 0.000 0.454 173 H N 1.045 120.144 119.070 0.048 0.000 2.352 173 H HA -0.036 4.567 4.556 0.078 0.000 0.299 173 H C 1.980 177.370 175.328 0.103 0.000 1.097 173 H CA 1.557 57.643 56.048 0.064 0.000 1.311 173 H CB -0.623 29.170 29.762 0.053 0.000 1.377 173 H HN 0.142 nan 8.280 nan 0.000 0.504 174 V N 0.632 120.557 119.914 0.018 0.000 2.307 174 V HA -0.225 3.942 4.120 0.078 0.000 0.245 174 V C 2.799 178.936 176.094 0.071 0.000 1.045 174 V CA 1.780 64.101 62.300 0.034 0.000 1.024 174 V CB -0.691 31.328 31.823 0.327 0.000 0.651 174 V HN 0.398 nan 8.190 nan 0.000 0.449 175 L N -0.665 120.649 121.223 0.153 0.000 2.079 175 L HA -0.215 4.172 4.340 0.078 0.000 0.210 175 L C 2.400 179.361 176.870 0.153 0.000 1.081 175 L CA 1.492 56.414 54.840 0.138 0.000 0.752 175 L CB -0.535 41.552 42.059 0.047 0.000 0.896 175 L HN 0.316 nan 8.230 nan 0.000 0.433 176 L N -0.997 120.280 121.223 0.090 0.000 2.191 176 L HA -0.159 4.228 4.340 0.078 0.000 0.212 176 L C 2.086 179.010 176.870 0.091 0.000 1.103 176 L CA 0.804 55.708 54.840 0.105 0.000 0.769 176 L CB -0.214 41.884 42.059 0.065 0.000 0.908 176 L HN 0.168 nan 8.230 nan 0.000 0.438 177 S N -1.789 113.918 115.700 0.011 0.000 2.605 177 S HA 0.003 4.519 4.470 0.078 0.000 0.217 177 S C 0.836 175.450 174.600 0.023 0.000 0.958 177 S CA -0.051 58.145 58.200 -0.007 0.000 0.919 177 S CB -0.086 63.055 63.200 -0.098 0.000 0.780 177 S HN 0.291 nan 8.310 nan 0.000 0.507 178 T N 3.369 117.962 114.554 0.065 0.000 2.928 178 T HA 0.099 4.496 4.350 0.078 0.000 0.305 178 T C -1.630 173.086 174.700 0.028 0.000 1.035 178 T CA -1.440 60.693 62.100 0.056 0.000 1.145 178 T CB 0.700 69.640 68.868 0.119 0.000 0.963 178 T HN 0.007 nan 8.240 nan 0.000 0.545 179 P HA -0.145 nan 4.420 nan 0.000 0.216 179 P C 1.169 178.451 177.300 -0.030 0.000 1.157 179 P CA 1.447 64.535 63.100 -0.020 0.000 0.880 179 P CB -0.004 31.675 31.700 -0.035 0.000 0.791 180 A N -1.580 121.214 122.820 -0.043 0.000 2.178 180 A HA -0.091 4.276 4.320 0.078 0.000 0.218 180 A C 1.790 179.335 177.584 -0.065 0.000 1.157 180 A CA 1.206 53.203 52.037 -0.067 0.000 0.689 180 A CB -1.250 17.688 19.000 -0.103 0.000 0.787 180 A HN 0.205 nan 8.150 nan 0.000 0.465 181 L N -0.885 120.326 121.223 -0.020 0.000 2.959 181 L HA 0.186 4.572 4.340 0.078 0.000 0.259 181 L C 0.588 177.454 176.870 -0.007 0.000 1.185 181 L CA -0.297 54.537 54.840 -0.009 0.000 0.998 181 L CB 0.218 42.355 42.059 0.130 0.000 1.337 181 L HN 0.397 nan 8.230 nan 0.000 0.555 182 E N 1.563 121.756 120.200 -0.012 0.000 2.480 182 E HA 0.091 4.488 4.350 0.078 0.000 0.258 182 E C 1.141 177.724 176.600 -0.029 0.000 0.984 182 E CA 0.806 57.202 56.400 -0.006 0.000 0.930 182 E CB 0.517 30.210 29.700 -0.011 0.000 0.936 182 E HN 0.318 nan 8.360 nan 0.000 0.466 183 A N 2.837 125.651 122.820 -0.009 0.000 3.153 183 A HA -0.237 4.130 4.320 0.078 0.000 0.265 183 A C 1.167 178.707 177.584 -0.073 0.000 1.212 183 A CA 1.130 53.153 52.037 -0.023 0.000 1.018 183 A CB -2.065 16.919 19.000 -0.028 0.000 1.130 183 A HN 0.494 nan 8.150 nan 0.000 0.873 184 V N -1.582 118.243 119.914 -0.148 0.000 2.346 184 V HA 0.058 4.225 4.120 0.078 0.000 0.244 184 V C 1.295 177.133 176.094 -0.426 0.000 1.037 184 V CA 1.933 64.020 62.300 -0.354 0.000 1.029 184 V CB -0.441 31.027 31.823 -0.592 0.000 0.663 184 V HN 0.519 nan 8.190 nan 0.000 0.454 185 F N 0.730 120.689 119.950 0.015 0.000 2.397 185 F HA 0.463 5.038 4.527 0.080 0.000 0.331 185 F C 1.034 176.854 175.800 0.033 0.000 1.090 185 F CA -0.907 57.108 58.000 0.024 0.000 1.065 185 F CB 0.732 39.751 39.000 0.032 0.000 1.184 185 F HN -0.005 nan 8.300 nan 0.000 0.499 186 T N -2.219 112.486 114.554 0.252 0.000 2.788 186 T HA 0.119 4.516 4.350 0.078 0.000 0.287 186 T C 0.789 175.599 174.700 0.184 0.000 1.007 186 T CA -0.696 61.506 62.100 0.169 0.000 1.005 186 T CB 0.738 69.696 68.868 0.151 0.000 1.012 186 T HN 0.502 nan 8.240 nan 0.000 0.530 187 D N -0.172 120.332 120.400 0.172 0.000 2.178 187 D HA -0.060 4.627 4.640 0.078 0.000 0.201 187 D C 1.877 178.395 176.300 0.363 0.000 0.980 187 D CA 0.672 54.811 54.000 0.231 0.000 0.842 187 D CB -0.200 40.683 40.800 0.139 0.000 0.948 187 D HN 0.389 nan 8.370 nan 0.000 0.472 188 L N 1.323 122.753 121.223 0.344 0.000 2.056 188 L HA -0.109 4.278 4.340 0.078 0.000 0.207 188 L C 1.917 178.812 176.870 0.041 0.000 1.078 188 L CA 1.637 56.574 54.840 0.160 0.000 0.749 188 L CB -0.287 41.850 42.059 0.130 0.000 0.901 188 L HN -0.073 nan 8.230 nan 0.000 0.433 189 E N -0.573 119.682 120.200 0.092 0.000 2.150 189 E HA -0.195 4.202 4.350 0.078 0.000 0.193 189 E C 2.282 178.868 176.600 -0.022 0.000 0.985 189 E CA 1.349 57.771 56.400 0.037 0.000 0.814 189 E CB -0.143 29.627 29.700 0.116 0.000 0.752 189 E HN 0.537 nan 8.360 nan 0.000 0.466 190 I N 0.766 121.361 120.570 0.042 0.000 2.202 190 I HA -0.240 3.977 4.170 0.078 0.000 0.242 190 I C 2.417 178.540 176.117 0.010 0.000 1.091 190 I CA 0.537 61.853 61.300 0.027 0.000 1.368 190 I CB -0.083 37.969 38.000 0.086 0.000 1.058 190 I HN 0.142 nan 8.210 nan 0.000 0.410 191 L N 1.168 122.391 121.223 0.000 0.000 2.046 191 L HA -0.169 4.218 4.340 0.078 0.000 0.208 191 L C 2.516 179.406 176.870 0.033 0.000 1.077 191 L CA 2.172 56.982 54.840 -0.050 0.000 0.747 191 L CB -0.762 41.159 42.059 -0.231 0.000 0.896 191 L HN 0.186 nan 8.230 nan 0.000 0.432 192 A N -0.422 122.391 122.820 -0.012 0.000 1.877 192 A HA -0.092 4.274 4.320 0.078 0.000 0.216 192 A C 2.464 180.103 177.584 0.091 0.000 1.186 192 A CA 1.880 53.942 52.037 0.042 0.000 0.620 192 A CB -1.234 17.765 19.000 -0.002 0.000 0.822 192 A HN 0.590 nan 8.150 nan 0.000 0.443 193 A N -0.185 122.642 122.820 0.012 0.000 1.902 193 A HA -0.066 4.301 4.320 0.078 0.000 0.217 193 A C 2.135 179.747 177.584 0.045 0.000 1.181 193 A CA 1.553 53.581 52.037 -0.015 0.000 0.623 193 A CB -0.570 18.367 19.000 -0.104 0.000 0.818 193 A HN 0.504 nan 8.150 nan 0.000 0.443 194 I N -2.130 118.497 120.570 0.095 0.000 2.286 194 I HA -0.172 4.044 4.170 0.078 0.000 0.245 194 I C 2.350 178.608 176.117 0.236 0.000 1.104 194 I CA 1.379 62.770 61.300 0.152 0.000 1.397 194 I CB -0.336 37.765 38.000 0.168 0.000 1.072 194 I HN 0.430 nan 8.210 nan 0.000 0.417 195 F N 1.987 122.031 119.950 0.157 0.000 2.134 195 F HA -0.201 4.373 4.527 0.078 0.000 0.299 195 F C 2.488 178.353 175.800 0.108 0.000 1.097 195 F CA 1.388 59.502 58.000 0.190 0.000 1.264 195 F CB -0.365 38.775 39.000 0.233 0.000 1.001 195 F HN -0.007 nan 8.300 nan 0.000 0.479 196 A N -0.515 122.382 122.820 0.128 0.000 1.908 196 A HA -0.187 4.180 4.320 0.078 0.000 0.218 196 A C 2.365 179.937 177.584 -0.019 0.000 1.181 196 A CA 2.116 54.160 52.037 0.011 0.000 0.627 196 A CB -1.291 17.756 19.000 0.078 0.000 0.818 196 A HN 0.443 nan 8.150 nan 0.000 0.445 197 S N -0.244 115.451 115.700 -0.008 0.000 2.368 197 S HA -0.029 4.488 4.470 0.078 0.000 0.225 197 S C 2.278 176.908 174.600 0.049 0.000 1.030 197 S CA 1.150 59.328 58.200 -0.036 0.000 0.999 197 S CB -0.432 62.730 63.200 -0.064 0.000 0.844 197 S HN 0.806 nan 8.310 nan 0.000 0.459 198 A N 1.694 124.507 122.820 -0.012 0.000 1.930 198 A HA 0.001 4.368 4.320 0.078 0.000 0.217 198 A C 2.049 179.629 177.584 -0.006 0.000 1.175 198 A CA 1.382 53.404 52.037 -0.025 0.000 0.627 198 A CB -0.662 18.324 19.000 -0.024 0.000 0.815 198 A HN 0.686 nan 8.150 nan 0.000 0.443 199 I N -3.336 117.133 120.570 -0.169 0.000 3.860 199 I HA 0.054 4.271 4.170 0.078 0.000 0.319 199 I C 1.963 178.017 176.117 -0.106 0.000 1.279 199 I CA 0.732 61.920 61.300 -0.186 0.000 1.220 199 I CB -0.566 37.151 38.000 -0.472 0.000 1.027 199 I HN 0.478 nan 8.210 nan 0.000 0.428 200 H N 1.187 120.204 119.070 -0.088 0.000 2.460 200 H HA -0.174 4.433 4.556 0.084 0.000 0.297 200 H C 0.143 175.336 175.328 -0.226 0.000 1.103 200 H CA 1.817 57.827 56.048 -0.064 0.000 1.292 200 H CB -0.208 29.545 29.762 -0.015 0.000 1.376 200 H HN 0.419 nan 8.280 nan 0.000 0.531 201 D N 0.995 120.862 120.400 -0.887 0.000 2.563 201 D HA 0.124 4.811 4.640 0.078 0.000 0.237 201 D C -0.106 175.676 176.300 -0.863 0.000 1.282 201 D CA -0.294 53.043 54.000 -1.106 0.000 0.816 201 D CB 0.789 41.335 40.800 -0.423 0.000 1.066 201 D HN 0.120 nan 8.370 nan 0.000 0.501 202 V N 1.483 120.868 119.914 -0.881 0.000 2.694 202 V HA -0.040 4.127 4.120 0.078 0.000 0.306 202 V C 0.724 176.557 176.094 -0.434 0.000 1.054 202 V CA 0.842 62.445 62.300 -1.162 0.000 1.161 202 V CB 0.726 32.117 31.823 -0.720 0.000 0.916 202 V HN 0.376 nan 8.190 nan 0.000 0.490 203 D N 3.009 123.185 120.400 -0.373 0.000 2.945 203 D HA -0.221 4.466 4.640 0.078 0.000 0.225 203 D C 0.114 176.348 176.300 -0.110 0.000 1.158 203 D CA 1.257 55.243 54.000 -0.024 0.000 0.805 203 D CB -1.497 39.389 40.800 0.143 0.000 1.098 203 D HN 0.886 nan 8.370 nan 0.000 0.426 204 H N 0.092 119.008 119.070 -0.256 0.000 2.929 204 H HA 0.158 4.760 4.556 0.077 0.000 0.317 204 H C -1.489 173.611 175.328 -0.380 0.000 1.031 204 H CA -0.442 55.537 56.048 -0.115 0.000 1.466 204 H CB 1.298 31.031 29.762 -0.049 0.000 1.482 204 H HN 0.133 nan 8.280 nan 0.000 0.561 205 P HA 0.071 nan 4.420 nan 0.000 0.249 205 P C 0.675 178.073 177.300 0.163 0.000 1.229 205 P CA 1.185 64.291 63.100 0.011 0.000 0.788 205 P CB 0.571 32.285 31.700 0.023 0.000 1.072 206 G N -0.278 108.778 108.800 0.426 0.000 2.176 206 G HA2 -0.183 3.824 3.960 0.078 0.000 0.253 206 G HA3 -0.183 3.824 3.960 0.078 0.000 0.253 206 G C 0.090 175.087 174.900 0.162 0.000 0.979 206 G CA 0.131 45.391 45.100 0.266 0.000 0.641 206 G HN 0.552 nan 8.290 nan 0.000 0.530 207 V N -1.634 118.349 119.914 0.115 0.000 3.074 207 V HA 0.961 5.128 4.120 0.078 0.000 0.314 207 V C 0.606 176.720 176.094 0.032 0.000 1.117 207 V CA -0.103 62.159 62.300 -0.062 0.000 1.014 207 V CB 1.533 33.133 31.823 -0.372 0.000 1.057 207 V HN 1.338 nan 8.190 nan 0.000 0.438 208 S N 1.175 116.885 115.700 0.016 0.000 2.645 208 S HA 0.288 4.805 4.470 0.078 0.000 0.266 208 S C 0.764 175.395 174.600 0.051 0.000 1.258 208 S CA -0.210 58.010 58.200 0.034 0.000 0.990 208 S CB 0.528 63.732 63.200 0.006 0.000 0.967 208 S HN 0.791 nan 8.310 nan 0.000 0.556 209 N N 0.722 119.432 118.700 0.017 0.000 2.104 209 N HA -0.152 4.634 4.740 0.078 0.000 0.190 209 N C 1.721 177.255 175.510 0.040 0.000 1.024 209 N CA 1.483 54.538 53.050 0.009 0.000 0.853 209 N CB -0.729 37.756 38.487 -0.003 0.000 1.008 209 N HN 0.746 nan 8.380 nan 0.000 0.424 210 Q N 0.128 119.957 119.800 0.048 0.000 2.124 210 Q HA -0.043 4.344 4.340 0.078 0.000 0.202 210 Q C 1.810 177.851 176.000 0.068 0.000 0.977 210 Q CA 1.141 56.970 55.803 0.044 0.000 0.850 210 Q CB -0.533 28.226 28.738 0.034 0.000 0.901 210 Q HN 0.401 nan 8.270 nan 0.000 0.429 211 F N -0.324 119.606 119.950 -0.033 0.000 2.146 211 F HA -0.109 4.461 4.527 0.071 0.000 0.298 211 F C 1.494 177.279 175.800 -0.025 0.000 1.096 211 F CA 1.183 59.167 58.000 -0.026 0.000 1.275 211 F CB -0.020 38.968 39.000 -0.021 0.000 1.008 211 F HN 0.079 nan 8.300 nan 0.000 0.480 212 L N -0.240 121.078 121.223 0.158 0.000 2.141 212 L HA -0.204 4.183 4.340 0.078 0.000 0.209 212 L C 2.308 179.156 176.870 -0.037 0.000 1.094 212 L CA 1.064 55.936 54.840 0.053 0.000 0.763 212 L CB -0.621 41.465 42.059 0.045 0.000 0.908 212 L HN 0.215 nan 8.230 nan 0.000 0.437 213 I N -0.177 120.373 120.570 -0.033 0.000 2.277 213 I HA -0.203 4.014 4.170 0.078 0.000 0.243 213 I C 2.006 178.073 176.117 -0.082 0.000 1.094 213 I CA 0.920 62.194 61.300 -0.043 0.000 1.393 213 I CB -0.328 37.659 38.000 -0.021 0.000 1.078 213 I HN 0.286 nan 8.210 nan 0.000 0.417 214 N N 0.467 119.095 118.700 -0.119 0.000 2.381 214 N HA -0.117 4.670 4.740 0.078 0.000 0.182 214 N C 1.659 177.051 175.510 -0.197 0.000 1.025 214 N CA 1.745 54.707 53.050 -0.148 0.000 0.888 214 N CB -0.516 37.877 38.487 -0.156 0.000 0.965 214 N HN 0.456 nan 8.380 nan 0.000 0.438 215 T N -2.573 111.823 114.554 -0.264 0.000 3.107 215 T HA 0.117 4.514 4.350 0.078 0.000 0.249 215 T C 0.276 174.894 174.700 -0.136 0.000 1.096 215 T CA -0.386 61.566 62.100 -0.247 0.000 1.012 215 T CB -0.061 68.595 68.868 -0.353 0.000 0.977 215 T HN -0.059 nan 8.240 nan 0.000 0.527 216 N N 2.138 120.775 118.700 -0.106 0.000 2.740 216 N HA -0.150 4.636 4.740 0.078 0.000 0.248 216 N C 0.039 175.514 175.510 -0.059 0.000 1.062 216 N CA 0.985 53.993 53.050 -0.069 0.000 0.704 216 N CB -1.877 36.574 38.487 -0.059 0.000 0.968 216 N HN 0.928 nan 8.380 nan 0.000 0.547 217 S N -1.274 114.391 115.700 -0.058 0.000 2.579 217 S HA 0.092 4.608 4.470 0.078 0.000 0.275 217 S C 1.388 175.962 174.600 -0.045 0.000 1.345 217 S CA 0.016 58.192 58.200 -0.041 0.000 1.031 217 S CB 1.863 65.048 63.200 -0.025 0.000 0.892 217 S HN 0.395 nan 8.310 nan 0.000 0.529 218 E N 1.405 121.578 120.200 -0.046 0.000 2.118 218 E HA -0.158 4.239 4.350 0.078 0.000 0.195 218 E C 1.682 178.232 176.600 -0.083 0.000 0.992 218 E CA 1.101 57.465 56.400 -0.060 0.000 0.804 218 E CB -0.218 29.450 29.700 -0.053 0.000 0.741 218 E HN 0.790 nan 8.360 nan 0.000 0.458 219 L N 0.306 121.480 121.223 -0.081 0.000 1.994 219 L HA -0.198 4.189 4.340 0.078 0.000 0.208 219 L C 2.683 179.550 176.870 -0.004 0.000 1.071 219 L CA 1.289 56.085 54.840 -0.073 0.000 0.745 219 L CB -0.538 41.454 42.059 -0.111 0.000 0.892 219 L HN 0.273 nan 8.230 nan 0.000 0.431 220 A N -0.256 122.561 122.820 -0.005 0.000 1.933 220 A HA -0.236 4.131 4.320 0.078 0.000 0.218 220 A C 2.262 179.842 177.584 -0.008 0.000 1.175 220 A CA 1.609 53.656 52.037 0.017 0.000 0.628 220 A CB -0.706 18.291 19.000 -0.006 0.000 0.814 220 A HN 0.477 nan 8.150 nan 0.000 0.444 221 L N -1.308 119.888 121.223 -0.045 0.000 2.046 221 L HA -0.173 4.214 4.340 0.078 0.000 0.208 221 L C 2.438 179.247 176.870 -0.101 0.000 1.077 221 L CA 1.572 56.376 54.840 -0.061 0.000 0.747 221 L CB -0.235 41.785 42.059 -0.064 0.000 0.896 221 L HN 0.286 nan 8.230 nan 0.000 0.432 222 M N -1.032 118.459 119.600 -0.183 0.000 2.175 222 M HA -0.162 4.365 4.480 0.078 0.000 0.264 222 M C 1.443 177.484 176.300 -0.432 0.000 1.063 222 M CA 1.565 56.653 55.300 -0.354 0.000 1.119 222 M CB -0.815 31.465 32.600 -0.534 0.000 1.377 222 M HN 0.277 nan 8.290 nan 0.000 0.415 223 Y N 0.713 121.000 120.300 -0.021 0.000 2.571 223 Y HA 0.232 4.823 4.550 0.068 0.000 0.275 223 Y C 0.347 176.239 175.900 -0.014 0.000 1.179 223 Y CA -0.961 57.130 58.100 -0.014 0.000 1.242 223 Y CB -0.749 37.700 38.460 -0.018 0.000 1.126 223 Y HN 0.336 nan 8.280 nan 0.000 0.524 224 N N 1.450 120.191 118.700 0.068 0.000 2.714 224 N HA -0.248 4.539 4.740 0.078 0.000 0.252 224 N C -0.618 174.923 175.510 0.051 0.000 1.014 224 N CA 1.371 54.447 53.050 0.044 0.000 0.735 224 N CB -0.994 37.517 38.487 0.040 0.000 0.924 224 N HN 0.498 nan 8.380 nan 0.000 0.540 225 D N -2.438 117.995 120.400 0.054 0.000 3.018 225 D HA -0.169 4.517 4.640 0.078 0.000 0.224 225 D C -0.657 175.666 176.300 0.038 0.000 1.185 225 D CA 1.481 55.504 54.000 0.038 0.000 0.858 225 D CB -1.459 39.351 40.800 0.016 0.000 1.112 225 D HN 0.477 nan 8.370 nan 0.000 0.415 226 S N -0.319 115.415 115.700 0.057 0.000 2.474 226 S HA 0.409 4.926 4.470 0.078 0.000 0.321 226 S C 0.432 175.036 174.600 0.006 0.000 1.080 226 S CA -0.499 57.722 58.200 0.035 0.000 1.106 226 S CB 1.990 65.215 63.200 0.042 0.000 0.984 226 S HN 0.163 nan 8.310 nan 0.000 0.464 227 S N 1.405 117.097 115.700 -0.013 0.000 3.477 227 S HA -0.143 4.374 4.470 0.078 0.000 0.371 227 S C 1.421 175.943 174.600 -0.129 0.000 0.965 227 S CA 0.406 58.575 58.200 -0.051 0.000 1.239 227 S CB -1.696 61.475 63.200 -0.048 0.000 0.918 227 S HN 0.634 nan 8.310 nan 0.000 0.498 228 V N 0.683 120.546 119.914 -0.085 0.000 2.220 228 V HA -0.293 3.874 4.120 0.078 0.000 0.250 228 V C 2.287 178.234 176.094 -0.245 0.000 1.056 228 V CA 2.611 64.855 62.300 -0.093 0.000 1.016 228 V CB -0.550 31.268 31.823 -0.008 0.000 0.639 228 V HN 0.687 nan 8.190 nan 0.000 0.446 229 L N -0.590 120.478 121.223 -0.258 0.000 2.017 229 L HA -0.204 4.183 4.340 0.078 0.000 0.208 229 L C 2.668 179.116 176.870 -0.702 0.000 1.073 229 L CA 1.667 56.209 54.840 -0.496 0.000 0.745 229 L CB -0.675 41.125 42.059 -0.431 0.000 0.894 229 L HN 0.328 nan 8.230 nan 0.000 0.432 230 E N 0.084 120.100 120.200 -0.307 0.000 2.085 230 E HA -0.204 4.192 4.350 0.078 0.000 0.194 230 E C 1.981 178.463 176.600 -0.197 0.000 0.994 230 E CA 1.068 57.405 56.400 -0.104 0.000 0.801 230 E CB -0.286 29.423 29.700 0.015 0.000 0.743 230 E HN 0.362 nan 8.360 nan 0.000 0.453 231 N N -0.240 118.236 118.700 -0.374 0.000 2.142 231 N HA -0.167 4.619 4.740 0.078 0.000 0.186 231 N C 1.800 177.034 175.510 -0.460 0.000 1.023 231 N CA 1.204 53.933 53.050 -0.534 0.000 0.852 231 N CB -0.249 37.542 38.487 -1.160 0.000 0.998 231 N HN 0.273 nan 8.380 nan 0.000 0.424 232 H N 0.814 119.532 119.070 -0.587 0.000 2.357 232 H HA -0.039 4.544 4.556 0.046 0.000 0.301 232 H C 1.803 177.054 175.328 -0.128 0.000 1.082 232 H CA 1.682 57.590 56.048 -0.233 0.000 1.342 232 H CB -0.091 29.557 29.762 -0.189 0.000 1.389 232 H HN 0.283 nan 8.280 nan 0.000 0.511 233 H N 0.015 118.992 119.070 -0.155 0.000 2.319 233 H HA -0.118 4.481 4.556 0.072 0.000 0.299 233 H C 2.621 177.852 175.328 -0.160 0.000 1.092 233 H CA 1.503 57.425 56.048 -0.211 0.000 1.302 233 H CB -0.610 29.074 29.762 -0.131 0.000 1.373 233 H HN 0.348 nan 8.280 nan 0.000 0.497 234 L N 0.198 121.458 121.223 0.062 0.000 1.994 234 L HA -0.167 4.220 4.340 0.078 0.000 0.208 234 L C 2.902 179.910 176.870 0.229 0.000 1.071 234 L CA 1.161 56.084 54.840 0.137 0.000 0.745 234 L CB -0.572 41.618 42.059 0.219 0.000 0.892 234 L HN 0.230 nan 8.230 nan 0.000 0.431 235 A N -0.633 122.287 122.820 0.167 0.000 1.940 235 A HA -0.170 4.197 4.320 0.078 0.000 0.219 235 A C 2.308 179.968 177.584 0.127 0.000 1.176 235 A CA 1.998 54.160 52.037 0.209 0.000 0.631 235 A CB -0.840 18.299 19.000 0.232 0.000 0.814 235 A HN 0.231 nan 8.150 nan 0.000 0.446 236 V N -0.325 119.555 119.914 -0.056 0.000 2.379 236 V HA -0.118 4.049 4.120 0.078 0.000 0.245 236 V C 2.821 178.882 176.094 -0.054 0.000 1.044 236 V CA 1.766 63.994 62.300 -0.120 0.000 1.036 236 V CB -1.369 30.269 31.823 -0.309 0.000 0.664 236 V HN 0.608 nan 8.190 nan 0.000 0.453 237 G N -0.584 108.174 108.800 -0.070 0.000 2.440 237 G HA2 -0.255 3.752 3.960 0.078 0.000 0.218 237 G HA3 -0.255 3.752 3.960 0.078 0.000 0.218 237 G C 1.448 176.404 174.900 0.092 0.000 1.154 237 G CA 0.931 45.984 45.100 -0.078 0.000 0.767 237 G HN 0.461 nan 8.290 nan 0.000 0.552 238 F N 0.758 120.848 119.950 0.233 0.000 2.234 238 F HA 0.175 4.747 4.527 0.075 0.000 0.296 238 F C 2.473 178.374 175.800 0.168 0.000 1.089 238 F CA 1.183 59.331 58.000 0.246 0.000 1.343 238 F CB -0.175 38.935 39.000 0.184 0.000 1.040 238 F HN 0.017 nan 8.300 nan 0.000 0.498 239 K N 1.184 121.755 120.400 0.285 0.000 2.063 239 K HA -0.133 4.234 4.320 0.078 0.000 0.208 239 K C 1.808 178.490 176.600 0.136 0.000 1.048 239 K CA 1.496 57.885 56.287 0.170 0.000 0.928 239 K CB -0.812 31.749 32.500 0.101 0.000 0.713 239 K HN 0.270 nan 8.250 nan 0.000 0.442 240 L N 0.519 121.814 121.223 0.120 0.000 2.353 240 L HA -0.125 4.262 4.340 0.078 0.000 0.220 240 L C 1.952 178.982 176.870 0.266 0.000 1.133 240 L CA 0.598 55.502 54.840 0.108 0.000 0.798 240 L CB -0.388 41.664 42.059 -0.012 0.000 0.922 240 L HN 0.165 nan 8.230 nan 0.000 0.445 241 L N -0.810 120.587 121.223 0.291 0.000 2.362 241 L HA -0.189 4.198 4.340 0.078 0.000 0.219 241 L C 2.181 179.123 176.870 0.120 0.000 1.134 241 L CA 0.881 55.821 54.840 0.166 0.000 0.807 241 L CB -0.343 41.775 42.059 0.098 0.000 0.927 241 L HN 0.358 nan 8.230 nan 0.000 0.447 242 Q N -0.518 119.355 119.800 0.122 0.000 2.425 242 Q HA 0.045 4.432 4.340 0.078 0.000 0.204 242 Q C 0.283 176.327 176.000 0.074 0.000 0.933 242 Q CA 0.047 55.902 55.803 0.086 0.000 0.939 242 Q CB 0.360 29.146 28.738 0.081 0.000 1.044 242 Q HN 0.509 nan 8.270 nan 0.000 0.513 243 E N 1.117 121.367 120.200 0.083 0.000 2.391 243 E HA 0.009 4.406 4.350 0.078 0.000 0.255 243 E C -0.311 176.326 176.600 0.062 0.000 1.187 243 E CA -0.374 56.066 56.400 0.067 0.000 0.941 243 E CB 0.519 30.258 29.700 0.064 0.000 1.010 243 E HN -0.045 nan 8.360 nan 0.000 0.458 244 E N 1.803 122.032 120.200 0.049 0.000 2.606 244 E HA -0.194 4.203 4.350 0.078 0.000 0.248 244 E C -0.216 176.409 176.600 0.041 0.000 1.005 244 E CA 0.785 57.209 56.400 0.040 0.000 0.946 244 E CB -0.530 29.189 29.700 0.032 0.000 0.928 244 E HN 0.621 nan 8.360 nan 0.000 0.494 245 N N 3.117 121.839 118.700 0.037 0.000 2.740 245 N HA -0.267 4.520 4.740 0.078 0.000 0.248 245 N C -0.533 175.004 175.510 0.045 0.000 1.062 245 N CA 0.468 53.537 53.050 0.032 0.000 0.704 245 N CB -1.129 37.372 38.487 0.025 0.000 0.968 245 N HN 0.503 nan 8.380 nan 0.000 0.547 246 C N -0.510 118.828 119.300 0.064 0.000 3.183 246 C HA 0.154 4.660 4.460 0.078 0.000 0.285 246 C C 0.656 175.654 174.990 0.012 0.000 1.313 246 C CA -0.349 58.742 59.018 0.122 0.000 1.711 246 C CB -0.441 27.434 27.740 0.224 0.000 2.135 246 C HN 0.452 nan 8.230 nan 0.000 0.651 247 D N 2.090 122.467 120.400 -0.038 0.000 2.508 247 D HA 0.121 4.808 4.640 0.078 0.000 0.224 247 D C 1.395 177.564 176.300 -0.219 0.000 1.171 247 D CA -0.172 53.756 54.000 -0.120 0.000 1.006 247 D CB -0.189 40.595 40.800 -0.027 0.000 1.073 247 D HN 0.600 nan 8.370 nan 0.000 0.513 248 I N -1.415 118.868 120.570 -0.479 0.000 2.850 248 I HA -0.085 4.132 4.170 0.078 0.000 0.266 248 I C 0.389 176.210 176.117 -0.494 0.000 1.257 248 I CA 0.785 61.770 61.300 -0.526 0.000 1.465 248 I CB -0.350 37.203 38.000 -0.744 0.000 1.091 248 I HN 0.014 nan 8.210 nan 0.000 0.467 249 F N 2.074 121.939 119.950 -0.141 0.000 2.639 249 F HA 0.187 4.760 4.527 0.076 0.000 0.300 249 F C 2.305 178.073 175.800 -0.053 0.000 1.109 249 F CA -0.584 57.343 58.000 -0.123 0.000 1.335 249 F CB -0.669 38.216 39.000 -0.193 0.000 1.014 249 F HN 0.223 nan 8.300 nan 0.000 0.537 250 Q N -0.099 119.747 119.800 0.077 0.000 2.297 250 Q HA -0.179 4.208 4.340 0.078 0.000 0.208 250 Q C 0.570 176.617 176.000 0.078 0.000 0.981 250 Q CA 1.645 57.487 55.803 0.066 0.000 0.876 250 Q CB -0.336 28.422 28.738 0.034 0.000 0.921 250 Q HN 0.245 nan 8.270 nan 0.000 0.446 251 N N 0.052 118.813 118.700 0.102 0.000 2.235 251 N HA 0.176 4.962 4.740 0.078 0.000 0.209 251 N C -0.833 174.754 175.510 0.128 0.000 1.122 251 N CA -0.031 53.081 53.050 0.104 0.000 0.845 251 N CB 0.488 39.037 38.487 0.104 0.000 1.004 251 N HN 0.137 nan 8.380 nan 0.000 0.499 252 L N 1.423 122.728 121.223 0.136 0.000 2.349 252 L HA 0.158 4.544 4.340 0.078 0.000 0.275 252 L C 1.417 178.329 176.870 0.071 0.000 1.115 252 L CA -0.133 54.781 54.840 0.123 0.000 0.820 252 L CB 0.804 42.901 42.059 0.064 0.000 1.135 252 L HN 0.102 nan 8.230 nan 0.000 0.445 253 T N -0.461 114.133 114.554 0.066 0.000 2.724 253 T HA 0.010 4.407 4.350 0.078 0.000 0.324 253 T C 1.214 175.923 174.700 0.015 0.000 1.071 253 T CA -0.082 62.042 62.100 0.039 0.000 1.061 253 T CB 0.433 69.323 68.868 0.037 0.000 0.990 253 T HN 0.659 nan 8.240 nan 0.000 0.543 254 K N 0.267 120.670 120.400 0.005 0.000 2.057 254 K HA -0.144 4.223 4.320 0.078 0.000 0.207 254 K C 2.295 178.881 176.600 -0.023 0.000 1.049 254 K CA 1.423 57.704 56.287 -0.011 0.000 0.931 254 K CB -0.232 32.262 32.500 -0.009 0.000 0.714 254 K HN 0.578 nan 8.250 nan 0.000 0.440 255 K N 1.172 121.564 120.400 -0.013 0.000 2.057 255 K HA -0.161 4.206 4.320 0.078 0.000 0.207 255 K C 1.976 178.562 176.600 -0.024 0.000 1.049 255 K CA 1.715 57.992 56.287 -0.017 0.000 0.931 255 K CB -0.044 32.455 32.500 -0.002 0.000 0.714 255 K HN 0.267 nan 8.250 nan 0.000 0.440 256 Q N -0.356 119.435 119.800 -0.015 0.000 2.079 256 Q HA -0.085 4.302 4.340 0.078 0.000 0.200 256 Q C 2.248 178.180 176.000 -0.114 0.000 0.974 256 Q CA 1.457 57.240 55.803 -0.032 0.000 0.840 256 Q CB -0.114 28.633 28.738 0.015 0.000 0.898 256 Q HN 0.254 nan 8.270 nan 0.000 0.430 257 R N 0.568 120.997 120.500 -0.118 0.000 2.081 257 R HA -0.154 4.232 4.340 0.078 0.000 0.235 257 R C 2.320 178.523 176.300 -0.161 0.000 1.131 257 R CA 1.422 57.415 56.100 -0.179 0.000 0.960 257 R CB -0.143 30.090 30.300 -0.111 0.000 0.856 257 R HN 0.364 nan 8.270 nan 0.000 0.436 258 Q N -0.322 119.413 119.800 -0.109 0.000 2.084 258 Q HA -0.141 4.246 4.340 0.078 0.000 0.202 258 Q C 2.253 178.199 176.000 -0.091 0.000 0.978 258 Q CA 1.646 57.389 55.803 -0.100 0.000 0.844 258 Q CB -0.110 28.582 28.738 -0.077 0.000 0.898 258 Q HN 0.192 nan 8.270 nan 0.000 0.426 259 S N 0.552 116.209 115.700 -0.073 0.000 2.368 259 S HA -0.125 4.392 4.470 0.078 0.000 0.224 259 S C 1.864 176.445 174.600 -0.033 0.000 1.029 259 S CA 0.773 58.951 58.200 -0.037 0.000 0.988 259 S CB -0.163 63.033 63.200 -0.007 0.000 0.838 259 S HN 0.314 nan 8.310 nan 0.000 0.462 260 L N 2.125 123.280 121.223 -0.113 0.000 2.017 260 L HA 0.020 4.407 4.340 0.078 0.000 0.208 260 L C 2.420 179.242 176.870 -0.080 0.000 1.073 260 L CA 2.083 56.821 54.840 -0.171 0.000 0.745 260 L CB -0.744 41.059 42.059 -0.428 0.000 0.894 260 L HN 0.265 nan 8.230 nan 0.000 0.432 261 R N -0.295 120.147 120.500 -0.095 0.000 2.083 261 R HA -0.237 4.150 4.340 0.078 0.000 0.237 261 R C 2.499 178.823 176.300 0.040 0.000 1.137 261 R CA 2.021 58.104 56.100 -0.027 0.000 0.951 261 R CB -0.295 29.866 30.300 -0.233 0.000 0.851 261 R HN 0.433 nan 8.270 nan 0.000 0.434 262 K N 0.126 120.530 120.400 0.007 0.000 2.026 262 K HA -0.155 4.211 4.320 0.078 0.000 0.208 262 K C 2.143 178.833 176.600 0.151 0.000 1.048 262 K CA 1.873 58.190 56.287 0.050 0.000 0.929 262 K CB -0.052 32.444 32.500 -0.006 0.000 0.713 262 K HN 0.206 nan 8.250 nan 0.000 0.439 263 M N 0.272 119.976 119.600 0.173 0.000 2.117 263 M HA -0.169 4.358 4.480 0.078 0.000 0.262 263 M C 2.167 178.554 176.300 0.144 0.000 1.065 263 M CA 1.280 56.686 55.300 0.178 0.000 1.114 263 M CB -0.140 32.535 32.600 0.125 0.000 1.361 263 M HN 0.006 nan 8.290 nan 0.000 0.408 264 V N 0.817 120.840 119.914 0.182 0.000 2.295 264 V HA -0.272 3.894 4.120 0.078 0.000 0.246 264 V C 2.214 178.450 176.094 0.237 0.000 1.049 264 V CA 1.814 64.260 62.300 0.242 0.000 1.024 264 V CB -0.546 31.524 31.823 0.412 0.000 0.648 264 V HN 0.423 nan 8.190 nan 0.000 0.447 265 I N 0.053 120.782 120.570 0.265 0.000 2.179 265 I HA -0.247 3.969 4.170 0.078 0.000 0.242 265 I C 2.305 178.506 176.117 0.140 0.000 1.088 265 I CA 1.683 63.110 61.300 0.212 0.000 1.357 265 I CB -0.520 37.575 38.000 0.158 0.000 1.051 265 I HN 0.316 nan 8.210 nan 0.000 0.409 266 D N 0.910 121.389 120.400 0.133 0.000 2.123 266 D HA -0.144 4.543 4.640 0.078 0.000 0.196 266 D C 2.228 178.572 176.300 0.072 0.000 0.992 266 D CA 1.385 55.449 54.000 0.107 0.000 0.833 266 D CB -0.160 40.727 40.800 0.144 0.000 0.954 266 D HN 0.339 nan 8.370 nan 0.000 0.455 267 I N 0.107 120.719 120.570 0.071 0.000 2.202 267 I HA -0.199 4.017 4.170 0.078 0.000 0.242 267 I C 2.368 178.520 176.117 0.057 0.000 1.091 267 I CA 0.543 61.867 61.300 0.041 0.000 1.368 267 I CB -0.094 37.922 38.000 0.027 0.000 1.058 267 I HN -0.113 nan 8.210 nan 0.000 0.410 268 V N 1.058 121.028 119.914 0.094 0.000 2.358 268 V HA -0.242 3.925 4.120 0.078 0.000 0.246 268 V C 2.353 178.514 176.094 0.111 0.000 1.047 268 V CA 1.520 63.892 62.300 0.121 0.000 1.035 268 V CB -0.487 31.421 31.823 0.142 0.000 0.658 268 V HN 0.371 nan 8.190 nan 0.000 0.452 269 L N 0.276 121.550 121.223 0.084 0.000 2.191 269 L HA -0.125 4.262 4.340 0.078 0.000 0.212 269 L C 2.493 179.386 176.870 0.039 0.000 1.103 269 L CA 1.288 56.162 54.840 0.056 0.000 0.769 269 L CB -0.639 41.447 42.059 0.044 0.000 0.908 269 L HN 0.376 nan 8.230 nan 0.000 0.438 270 A N -0.347 122.488 122.820 0.026 0.000 2.206 270 A HA -0.097 4.270 4.320 0.078 0.000 0.211 270 A C 2.214 179.767 177.584 -0.051 0.000 1.158 270 A CA 1.349 53.369 52.037 -0.028 0.000 0.761 270 A CB -0.652 18.321 19.000 -0.044 0.000 0.801 270 A HN 0.492 nan 8.150 nan 0.000 0.473 271 T N -2.518 112.067 114.554 0.051 0.000 3.113 271 T HA -0.002 4.394 4.350 0.078 0.000 0.256 271 T C 0.484 175.282 174.700 0.163 0.000 1.131 271 T CA 0.355 62.540 62.100 0.141 0.000 1.074 271 T CB -0.349 68.661 68.868 0.237 0.000 0.944 271 T HN 0.300 nan 8.240 nan 0.000 0.516 272 D N 1.234 121.694 120.400 0.099 0.000 2.371 272 D HA 0.074 4.761 4.640 0.078 0.000 0.256 272 D C 1.208 177.569 176.300 0.100 0.000 1.193 272 D CA -0.363 53.697 54.000 0.101 0.000 0.881 272 D CB 0.906 41.742 40.800 0.059 0.000 1.143 272 D HN -0.046 nan 8.370 nan 0.000 0.473 273 M N 2.546 122.234 119.600 0.148 0.000 2.346 273 M HA -0.170 4.357 4.480 0.078 0.000 0.263 273 M C 2.040 178.430 176.300 0.150 0.000 1.064 273 M CA 0.850 56.257 55.300 0.178 0.000 1.083 273 M CB -1.282 31.419 32.600 0.169 0.000 1.399 273 M HN 0.506 nan 8.290 nan 0.000 0.435 274 S N -0.373 115.387 115.700 0.100 0.000 2.469 274 S HA -0.107 4.410 4.470 0.078 0.000 0.238 274 S C 1.625 176.266 174.600 0.068 0.000 0.998 274 S CA 0.839 59.086 58.200 0.079 0.000 0.957 274 S CB -0.306 62.926 63.200 0.053 0.000 0.764 274 S HN 0.531 nan 8.310 nan 0.000 0.514 275 K N -0.419 120.013 120.400 0.053 0.000 2.358 275 K HA 0.149 4.516 4.320 0.078 0.000 0.197 275 K C 1.537 178.127 176.600 -0.017 0.000 1.025 275 K CA 0.321 56.612 56.287 0.006 0.000 1.104 275 K CB -0.068 32.414 32.500 -0.029 0.000 0.855 275 K HN 0.514 nan 8.250 nan 0.000 0.531 276 H N 1.812 120.854 119.070 -0.047 0.000 2.289 276 H HA -0.116 4.486 4.556 0.078 0.000 0.296 276 H C 1.977 177.328 175.328 0.038 0.000 1.091 276 H CA 1.979 58.023 56.048 -0.007 0.000 1.274 276 H CB 0.162 30.024 29.762 0.166 0.000 1.364 276 H HN -0.063 nan 8.280 nan 0.000 0.490 277 M N 0.472 120.042 119.600 -0.050 0.000 2.108 277 M HA -0.181 4.346 4.480 0.078 0.000 0.261 277 M C 1.880 178.118 176.300 -0.103 0.000 1.066 277 M CA 1.302 56.547 55.300 -0.092 0.000 1.107 277 M CB -0.940 31.685 32.600 0.042 0.000 1.356 277 M HN 0.430 nan 8.290 nan 0.000 0.406 278 N N 0.401 119.063 118.700 -0.063 0.000 2.188 278 N HA -0.037 4.750 4.740 0.078 0.000 0.184 278 N C 1.957 177.423 175.510 -0.075 0.000 1.018 278 N CA 0.994 54.013 53.050 -0.051 0.000 0.858 278 N CB -0.312 38.159 38.487 -0.027 0.000 0.989 278 N HN 0.365 nan 8.380 nan 0.000 0.426 279 L N 0.337 121.492 121.223 -0.113 0.000 2.017 279 L HA -0.150 4.237 4.340 0.078 0.000 0.208 279 L C 2.287 179.096 176.870 -0.101 0.000 1.073 279 L CA 0.668 55.443 54.840 -0.109 0.000 0.745 279 L CB -0.384 41.580 42.059 -0.159 0.000 0.894 279 L HN 0.128 nan 8.230 nan 0.000 0.432 280 L N 0.183 121.299 121.223 -0.179 0.000 2.017 280 L HA -0.175 4.212 4.340 0.078 0.000 0.208 280 L C 2.665 179.488 176.870 -0.078 0.000 1.073 280 L CA 2.098 56.850 54.840 -0.147 0.000 0.745 280 L CB -0.835 41.070 42.059 -0.257 0.000 0.894 280 L HN 0.166 nan 8.230 nan 0.000 0.432 281 A N -0.790 121.986 122.820 -0.074 0.000 1.917 281 A HA -0.265 4.101 4.320 0.078 0.000 0.219 281 A C 2.021 179.587 177.584 -0.031 0.000 1.182 281 A CA 2.156 54.169 52.037 -0.039 0.000 0.633 281 A CB -0.912 18.070 19.000 -0.030 0.000 0.819 281 A HN 0.573 nan 8.150 nan 0.000 0.448 282 D N -0.767 119.613 120.400 -0.032 0.000 2.149 282 D HA -0.077 4.609 4.640 0.078 0.000 0.201 282 D C 1.823 178.110 176.300 -0.022 0.000 0.972 282 D CA 0.994 54.980 54.000 -0.023 0.000 0.835 282 D CB -0.348 40.440 40.800 -0.019 0.000 0.966 282 D HN 0.343 nan 8.370 nan 0.000 0.476 283 L N 1.370 122.581 121.223 -0.020 0.000 2.046 283 L HA -0.134 4.252 4.340 0.078 0.000 0.208 283 L C 1.903 178.755 176.870 -0.030 0.000 1.077 283 L CA 1.760 56.592 54.840 -0.014 0.000 0.747 283 L CB -0.287 41.779 42.059 0.012 0.000 0.896 283 L HN -0.158 nan 8.230 nan 0.000 0.432 284 K N -1.362 119.021 120.400 -0.028 0.000 2.057 284 K HA -0.136 4.231 4.320 0.078 0.000 0.207 284 K C 1.906 178.487 176.600 -0.031 0.000 1.049 284 K CA 1.871 58.141 56.287 -0.029 0.000 0.931 284 K CB -0.364 32.124 32.500 -0.020 0.000 0.714 284 K HN 0.379 nan 8.250 nan 0.000 0.440 285 T N 1.694 116.233 114.554 -0.026 0.000 2.746 285 T HA -0.189 4.208 4.350 0.078 0.000 0.267 285 T C 1.726 176.407 174.700 -0.032 0.000 1.039 285 T CA 1.466 63.551 62.100 -0.025 0.000 1.142 285 T CB -0.122 68.735 68.868 -0.019 0.000 0.866 285 T HN 0.271 nan 8.240 nan 0.000 0.444 286 M N 0.879 120.458 119.600 -0.036 0.000 2.080 286 M HA -0.118 4.409 4.480 0.078 0.000 0.260 286 M C 2.163 178.427 176.300 -0.061 0.000 1.068 286 M CA 1.558 56.830 55.300 -0.047 0.000 1.109 286 M CB -0.328 32.241 32.600 -0.051 0.000 1.342 286 M HN 0.071 nan 8.290 nan 0.000 0.405 287 V N 0.795 120.668 119.914 -0.067 0.000 2.392 287 V HA -0.287 3.880 4.120 0.078 0.000 0.249 287 V C 1.953 178.011 176.094 -0.061 0.000 1.059 287 V CA 2.242 64.496 62.300 -0.077 0.000 1.051 287 V CB -0.854 30.923 31.823 -0.077 0.000 0.658 287 V HN 0.551 nan 8.190 nan 0.000 0.455 288 E N 0.018 120.189 120.200 -0.048 0.000 2.268 288 E HA -0.129 4.268 4.350 0.078 0.000 0.195 288 E C 1.610 178.188 176.600 -0.038 0.000 0.995 288 E CA 1.509 57.885 56.400 -0.040 0.000 0.836 288 E CB -0.030 29.652 29.700 -0.030 0.000 0.763 288 E HN 0.787 nan 8.360 nan 0.000 0.491 289 T N -1.846 112.684 114.554 -0.040 0.000 3.296 289 T HA 0.175 4.572 4.350 0.078 0.000 0.285 289 T C 0.099 174.772 174.700 -0.044 0.000 1.014 289 T CA -0.648 61.430 62.100 -0.037 0.000 0.920 289 T CB 0.087 68.937 68.868 -0.030 0.000 1.143 289 T HN -0.117 nan 8.240 nan 0.000 0.522 290 K N 2.154 122.522 120.400 -0.054 0.000 2.524 290 K HA 0.081 4.448 4.320 0.078 0.000 0.279 290 K C -0.595 175.970 176.600 -0.058 0.000 0.993 290 K CA 0.375 56.623 56.287 -0.065 0.000 1.030 290 K CB 0.358 32.812 32.500 -0.077 0.000 0.891 290 K HN 0.347 nan 8.250 nan 0.000 0.488 291 K N 3.149 123.511 120.400 -0.063 0.000 2.371 291 K HA 0.358 4.725 4.320 0.078 0.000 0.251 291 K C -1.017 175.543 176.600 -0.066 0.000 0.934 291 K CA -1.076 55.178 56.287 -0.057 0.000 0.798 291 K CB 2.135 34.604 32.500 -0.050 0.000 1.204 291 K HN 0.457 nan 8.250 nan 0.000 0.427 292 V N -1.591 118.288 119.914 -0.058 0.000 2.864 292 V HA 0.577 4.744 4.120 0.078 0.000 0.314 292 V C 0.349 176.411 176.094 -0.055 0.000 1.073 292 V CA -0.839 61.423 62.300 -0.062 0.000 0.956 292 V CB 1.398 33.188 31.823 -0.056 0.000 1.023 292 V HN 0.953 nan 8.190 nan 0.000 0.435 293 T N -0.635 113.883 114.554 -0.059 0.000 2.793 293 T HA 0.231 4.627 4.350 0.078 0.000 0.299 293 T C 1.366 176.041 174.700 -0.041 0.000 1.038 293 T CA 0.611 62.680 62.100 -0.051 0.000 0.948 293 T CB 0.859 69.693 68.868 -0.057 0.000 1.231 293 T HN 0.959 nan 8.240 nan 0.000 0.538 294 S N -0.329 115.350 115.700 -0.036 0.000 2.399 294 S HA 0.004 4.521 4.470 0.078 0.000 0.231 294 S C 1.172 175.754 174.600 -0.031 0.000 1.022 294 S CA 0.707 58.889 58.200 -0.030 0.000 0.983 294 S CB -0.887 62.297 63.200 -0.026 0.000 0.803 294 S HN 0.704 nan 8.310 nan 0.000 0.480 295 S N -0.246 115.432 115.700 -0.036 0.000 2.640 295 S HA 0.463 4.980 4.470 0.078 0.000 0.262 295 S C 1.023 175.599 174.600 -0.040 0.000 1.232 295 S CA -0.183 57.995 58.200 -0.036 0.000 0.988 295 S CB 0.689 63.865 63.200 -0.040 0.000 1.034 295 S HN 0.469 nan 8.310 nan 0.000 0.569 296 G N 0.414 109.190 108.800 -0.041 0.000 3.496 296 G HA2 0.401 4.407 3.960 0.078 0.000 0.273 296 G HA3 0.401 4.407 3.960 0.078 0.000 0.273 296 G C 0.097 174.963 174.900 -0.055 0.000 1.279 296 G CA -0.256 44.818 45.100 -0.044 0.000 1.041 296 G HN 0.564 nan 8.290 nan 0.000 0.539 297 V N -2.307 117.569 119.914 -0.064 0.000 2.732 297 V HA 0.704 4.871 4.120 0.078 0.000 0.310 297 V C 0.177 176.211 176.094 -0.099 0.000 1.053 297 V CA -1.759 60.491 62.300 -0.082 0.000 0.957 297 V CB 1.867 33.637 31.823 -0.087 0.000 1.018 297 V HN 0.015 nan 8.190 nan 0.000 0.452 298 L N 3.334 124.484 121.223 -0.122 0.000 2.525 298 L HA 0.318 4.705 4.340 0.078 0.000 0.278 298 L C -0.181 176.602 176.870 -0.144 0.000 1.218 298 L CA 0.306 55.066 54.840 -0.134 0.000 0.878 298 L CB 0.603 42.568 42.059 -0.158 0.000 1.127 298 L HN 0.842 nan 8.230 nan 0.000 0.492 299 L N 6.827 127.981 121.223 -0.116 0.000 2.257 299 L HA 0.488 4.875 4.340 0.078 0.000 0.290 299 L C -1.168 175.640 176.870 -0.104 0.000 1.044 299 L CA 0.140 54.917 54.840 -0.105 0.000 0.810 299 L CB 0.500 42.514 42.059 -0.075 0.000 1.193 299 L HN 0.535 nan 8.230 nan 0.000 0.425 300 L N 5.705 126.856 121.223 -0.120 0.000 2.377 300 L HA 0.379 4.765 4.340 0.078 0.000 0.270 300 L C 0.215 177.047 176.870 -0.064 0.000 0.991 300 L CA -0.516 54.267 54.840 -0.094 0.000 0.851 300 L CB 1.491 43.471 42.059 -0.131 0.000 1.218 300 L HN 0.535 nan 8.230 nan 0.000 0.420 301 D N 1.451 121.829 120.400 -0.035 0.000 2.137 301 D HA -0.044 4.643 4.640 0.078 0.000 0.202 301 D C 0.443 176.749 176.300 0.011 0.000 0.970 301 D CA 1.260 55.251 54.000 -0.015 0.000 0.837 301 D CB 0.333 41.127 40.800 -0.011 0.000 0.981 301 D HN 0.694 nan 8.370 nan 0.000 0.475 302 N N -2.209 116.506 118.700 0.025 0.000 2.453 302 N HA 0.117 4.903 4.740 0.078 0.000 0.290 302 N C 0.365 175.932 175.510 0.094 0.000 1.250 302 N CA -0.799 52.291 53.050 0.067 0.000 0.815 302 N CB 0.621 39.147 38.487 0.065 0.000 1.381 302 N HN -0.206 nan 8.380 nan 0.000 0.510 303 Y N 0.275 120.594 120.300 0.032 0.000 2.165 303 Y HA -0.232 4.364 4.550 0.077 0.000 0.286 303 Y C 2.550 178.479 175.900 0.047 0.000 1.155 303 Y CA 2.188 60.315 58.100 0.044 0.000 1.164 303 Y CB -0.418 38.061 38.460 0.032 0.000 0.978 303 Y HN 0.703 nan 8.280 nan 0.000 0.513 304 S N -0.188 115.595 115.700 0.139 0.000 2.359 304 S HA -0.228 4.289 4.470 0.078 0.000 0.223 304 S C 1.769 176.355 174.600 -0.022 0.000 1.039 304 S CA 1.998 60.236 58.200 0.063 0.000 1.042 304 S CB -0.527 62.725 63.200 0.086 0.000 0.915 304 S HN 0.624 nan 8.310 nan 0.000 0.439 305 D N 0.531 120.926 120.400 -0.008 0.000 2.149 305 D HA -0.003 4.684 4.640 0.078 0.000 0.201 305 D C 2.354 178.651 176.300 -0.004 0.000 0.972 305 D CA 0.713 54.707 54.000 -0.010 0.000 0.835 305 D CB -0.269 40.525 40.800 -0.009 0.000 0.966 305 D HN 0.426 nan 8.370 nan 0.000 0.476 306 R N 0.217 120.706 120.500 -0.018 0.000 2.070 306 R HA -0.097 4.290 4.340 0.078 0.000 0.233 306 R C 2.315 178.613 176.300 -0.004 0.000 1.137 306 R CA 0.654 56.799 56.100 0.074 0.000 0.945 306 R CB -0.499 29.837 30.300 0.060 0.000 0.845 306 R HN 0.143 nan 8.270 nan 0.000 0.430 307 I N 1.570 121.973 120.570 -0.277 0.000 2.394 307 I HA -0.246 3.971 4.170 0.078 0.000 0.251 307 I C 2.582 178.623 176.117 -0.126 0.000 1.136 307 I CA 1.374 62.483 61.300 -0.319 0.000 1.425 307 I CB -0.368 37.254 38.000 -0.631 0.000 1.079 307 I HN 0.168 nan 8.210 nan 0.000 0.425 308 Q N 0.252 120.009 119.800 -0.071 0.000 2.050 308 Q HA -0.151 4.236 4.340 0.078 0.000 0.202 308 Q C 2.237 178.260 176.000 0.039 0.000 0.980 308 Q CA 2.236 58.031 55.803 -0.013 0.000 0.840 308 Q CB -0.318 28.417 28.738 -0.005 0.000 0.898 308 Q HN 0.404 nan 8.270 nan 0.000 0.424 309 V N 1.394 121.358 119.914 0.084 0.000 2.343 309 V HA -0.266 3.901 4.120 0.078 0.000 0.247 309 V C 2.592 178.789 176.094 0.170 0.000 1.051 309 V CA 1.444 63.858 62.300 0.191 0.000 1.036 309 V CB -0.538 31.454 31.823 0.282 0.000 0.654 309 V HN 0.310 nan 8.190 nan 0.000 0.451 310 L N -0.717 120.507 121.223 0.001 0.000 2.093 310 L HA -0.221 4.166 4.340 0.078 0.000 0.208 310 L C 2.665 179.490 176.870 -0.075 0.000 1.085 310 L CA 1.537 56.292 54.840 -0.141 0.000 0.755 310 L CB -0.575 41.323 42.059 -0.269 0.000 0.904 310 L HN 0.382 nan 8.230 nan 0.000 0.435 311 Q N -0.277 119.499 119.800 -0.040 0.000 2.050 311 Q HA -0.183 4.204 4.340 0.078 0.000 0.202 311 Q C 2.041 178.037 176.000 -0.006 0.000 0.980 311 Q CA 1.398 57.184 55.803 -0.028 0.000 0.840 311 Q CB -0.145 28.577 28.738 -0.028 0.000 0.898 311 Q HN 0.466 nan 8.270 nan 0.000 0.424 312 N N 0.444 119.165 118.700 0.036 0.000 2.244 312 N HA -0.137 4.649 4.740 0.078 0.000 0.183 312 N C 1.672 177.097 175.510 -0.141 0.000 1.016 312 N CA 0.942 54.029 53.050 0.062 0.000 0.866 312 N CB -0.117 38.478 38.487 0.179 0.000 0.980 312 N HN 0.290 nan 8.380 nan 0.000 0.430 313 M N 0.544 120.037 119.600 -0.178 0.000 2.067 313 M HA -0.129 4.398 4.480 0.078 0.000 0.260 313 M C 1.732 177.797 176.300 -0.391 0.000 1.069 313 M CA 1.425 56.398 55.300 -0.546 0.000 1.117 313 M CB 0.004 32.467 32.600 -0.229 0.000 1.334 313 M HN -0.150 nan 8.290 nan 0.000 0.407 314 V N -0.060 119.732 119.914 -0.203 0.000 2.515 314 V HA -0.265 3.902 4.120 0.078 0.000 0.250 314 V C 2.369 178.383 176.094 -0.134 0.000 1.058 314 V CA 2.184 64.383 62.300 -0.167 0.000 1.064 314 V CB -1.303 30.445 31.823 -0.125 0.000 0.675 314 V HN 0.609 nan 8.190 nan 0.000 0.461 315 H N -0.265 118.688 119.070 -0.194 0.000 2.353 315 H HA -0.180 4.422 4.556 0.077 0.000 0.300 315 H C 2.259 177.474 175.328 -0.188 0.000 1.090 315 H CA 2.183 58.151 56.048 -0.134 0.000 1.327 315 H CB -0.619 29.097 29.762 -0.076 0.000 1.383 315 H HN 0.407 nan 8.280 nan 0.000 0.508 316 C N 0.372 119.411 119.300 -0.435 0.000 2.429 316 C HA -0.010 4.497 4.460 0.078 0.000 0.277 316 C C 3.108 177.995 174.990 -0.171 0.000 1.262 316 C CA 0.964 59.579 59.018 -0.672 0.000 1.733 316 C CB -1.348 25.544 27.740 -1.412 0.000 2.010 316 C HN 0.774 nan 8.230 nan 0.000 0.483 317 A N 0.423 123.152 122.820 -0.152 0.000 1.877 317 A HA -0.250 4.117 4.320 0.078 0.000 0.216 317 A C 1.854 179.392 177.584 -0.076 0.000 1.186 317 A CA 2.353 54.376 52.037 -0.022 0.000 0.620 317 A CB -0.787 18.146 19.000 -0.112 0.000 0.822 317 A HN 0.561 nan 8.150 nan 0.000 0.443 318 D N -0.471 119.855 120.400 -0.124 0.000 2.178 318 D HA -0.067 4.619 4.640 0.078 0.000 0.201 318 D C 1.019 177.357 176.300 0.063 0.000 0.980 318 D CA 0.870 54.852 54.000 -0.030 0.000 0.842 318 D CB -0.115 40.690 40.800 0.009 0.000 0.948 318 D HN 0.395 nan 8.370 nan 0.000 0.472 319 L N 0.299 121.519 121.223 -0.005 0.000 3.034 319 L HA 0.237 4.624 4.340 0.078 0.000 0.245 319 L C 1.157 178.149 176.870 0.204 0.000 1.295 319 L CA -0.109 54.761 54.840 0.050 0.000 1.068 319 L CB 0.327 42.310 42.059 -0.127 0.000 1.426 319 L HN 0.010 nan 8.230 nan 0.000 0.531 320 S N -3.366 112.430 115.700 0.160 0.000 2.524 320 S HA 0.018 4.535 4.470 0.078 0.000 0.215 320 S C 1.191 175.729 174.600 -0.104 0.000 0.986 320 S CA -0.240 58.056 58.200 0.159 0.000 0.911 320 S CB -0.218 63.140 63.200 0.263 0.000 0.805 320 S HN 0.502 nan 8.310 nan 0.000 0.501 321 N N 3.088 121.707 118.700 -0.135 0.000 2.060 321 N HA -0.095 4.691 4.740 0.078 0.000 0.195 321 N C -1.316 173.999 175.510 -0.324 0.000 1.028 321 N CA 1.690 54.667 53.050 -0.122 0.000 0.861 321 N CB -0.994 37.513 38.487 0.034 0.000 1.029 321 N HN 0.420 nan 8.380 nan 0.000 0.428 322 P HA -0.080 nan 4.420 nan 0.000 0.228 322 P C 0.982 177.918 177.300 -0.608 0.000 1.151 322 P CA 1.213 63.599 63.100 -1.191 0.000 0.770 322 P CB -0.039 31.282 31.700 -0.632 0.000 0.786 323 T N -5.361 108.963 114.554 -0.382 0.000 3.069 323 T HA 0.169 4.565 4.350 0.078 0.000 0.252 323 T C 0.794 175.504 174.700 0.017 0.000 1.053 323 T CA -0.165 61.787 62.100 -0.247 0.000 0.964 323 T CB -0.214 68.341 68.868 -0.522 0.000 1.005 323 T HN -0.179 nan 8.240 nan 0.000 0.532 324 K N 2.106 122.483 120.400 -0.038 0.000 2.090 324 K HA 0.467 4.834 4.320 0.078 0.000 0.249 324 K C -2.838 173.813 176.600 0.085 0.000 0.995 324 K CA -2.805 53.484 56.287 0.002 0.000 0.914 324 K CB 0.416 32.897 32.500 -0.032 0.000 1.057 324 K HN 0.017 nan 8.250 nan 0.000 0.462 325 P HA -0.089 nan 4.420 nan 0.000 0.261 325 P C 0.945 178.297 177.300 0.086 0.000 1.173 325 P CA 0.022 63.169 63.100 0.078 0.000 0.760 325 P CB 0.364 32.106 31.700 0.070 0.000 0.783 326 L N 4.286 125.532 121.223 0.039 0.000 2.064 326 L HA -0.284 4.103 4.340 0.078 0.000 0.216 326 L C 2.294 179.090 176.870 -0.123 0.000 1.077 326 L CA 1.991 56.802 54.840 -0.048 0.000 0.766 326 L CB -1.111 40.780 42.059 -0.279 0.000 0.890 326 L HN 0.497 nan 8.230 nan 0.000 0.435 327 Q N -0.932 118.794 119.800 -0.122 0.000 2.152 327 Q HA -0.232 4.155 4.340 0.078 0.000 0.206 327 Q C 2.124 178.071 176.000 -0.089 0.000 0.985 327 Q CA 2.207 57.925 55.803 -0.142 0.000 0.863 327 Q CB -0.156 28.513 28.738 -0.115 0.000 0.904 327 Q HN 0.665 nan 8.270 nan 0.000 0.422 328 L N -0.690 120.553 121.223 0.033 0.000 2.168 328 L HA -0.092 4.295 4.340 0.078 0.000 0.203 328 L C 2.527 179.535 176.870 0.230 0.000 1.078 328 L CA 0.657 55.569 54.840 0.119 0.000 0.780 328 L CB -0.723 41.457 42.059 0.201 0.000 0.939 328 L HN 0.243 nan 8.230 nan 0.000 0.451 329 Y N 1.803 122.199 120.300 0.160 0.000 2.114 329 Y HA -0.256 4.341 4.550 0.077 0.000 0.282 329 Y C 2.679 178.707 175.900 0.214 0.000 1.165 329 Y CA 1.482 59.743 58.100 0.269 0.000 1.148 329 Y CB -0.444 38.133 38.460 0.195 0.000 0.972 329 Y HN 0.035 nan 8.280 nan 0.000 0.504 330 R N -0.115 120.367 120.500 -0.030 0.000 2.120 330 R HA -0.172 4.215 4.340 0.078 0.000 0.234 330 R C 2.241 178.485 176.300 -0.094 0.000 1.123 330 R CA 1.575 57.588 56.100 -0.145 0.000 0.975 330 R CB -0.250 29.866 30.300 -0.307 0.000 0.866 330 R HN 0.575 nan 8.270 nan 0.000 0.446 331 Q N -0.873 118.819 119.800 -0.179 0.000 2.123 331 Q HA -0.167 4.220 4.340 0.078 0.000 0.199 331 Q C 1.817 177.698 176.000 -0.198 0.000 0.966 331 Q CA 1.379 56.948 55.803 -0.390 0.000 0.845 331 Q CB -0.097 28.101 28.738 -0.901 0.000 0.907 331 Q HN 0.460 nan 8.270 nan 0.000 0.439 332 W N 0.644 122.036 121.300 0.153 0.000 2.358 332 W HA -0.164 4.541 4.660 0.075 0.000 0.303 332 W C 2.456 179.065 176.519 0.150 0.000 1.208 332 W CA 1.080 58.587 57.345 0.270 0.000 1.274 332 W CB -0.216 29.471 29.460 0.377 0.000 1.138 332 W HN 0.087 nan 8.180 nan 0.000 0.515 333 T N 0.059 114.793 114.554 0.301 0.000 2.708 333 T HA -0.214 4.183 4.350 0.078 0.000 0.266 333 T C 1.076 175.747 174.700 -0.049 0.000 1.037 333 T CA 1.789 63.921 62.100 0.054 0.000 1.146 333 T CB -0.568 68.291 68.868 -0.015 0.000 0.865 333 T HN 0.047 nan 8.240 nan 0.000 0.435 334 D N 0.846 121.229 120.400 -0.027 0.000 2.149 334 D HA -0.060 4.627 4.640 0.078 0.000 0.198 334 D C 2.382 178.639 176.300 -0.072 0.000 0.990 334 D CA 1.007 54.969 54.000 -0.063 0.000 0.839 334 D CB -0.204 40.546 40.800 -0.083 0.000 0.948 334 D HN 0.352 nan 8.370 nan 0.000 0.460 335 R N -0.165 120.332 120.500 -0.004 0.000 2.062 335 R HA -0.039 4.348 4.340 0.078 0.000 0.229 335 R C 2.322 178.627 176.300 0.008 0.000 1.128 335 R CA 0.469 56.603 56.100 0.057 0.000 0.960 335 R CB -0.301 30.118 30.300 0.199 0.000 0.855 335 R HN 0.119 nan 8.270 nan 0.000 0.432 336 I N 0.576 121.093 120.570 -0.088 0.000 2.394 336 I HA -0.217 3.999 4.170 0.078 0.000 0.251 336 I C 1.798 177.484 176.117 -0.720 0.000 1.136 336 I CA 1.469 62.452 61.300 -0.528 0.000 1.425 336 I CB 0.021 37.440 38.000 -0.969 0.000 1.079 336 I HN 0.119 nan 8.210 nan 0.000 0.425 337 M N -0.314 118.909 119.600 -0.629 0.000 2.175 337 M HA -0.177 4.350 4.480 0.078 0.000 0.264 337 M C 2.210 178.102 176.300 -0.680 0.000 1.063 337 M CA 1.423 56.232 55.300 -0.817 0.000 1.119 337 M CB -1.392 30.841 32.600 -0.611 0.000 1.377 337 M HN 0.381 nan 8.290 nan 0.000 0.415 338 E N 0.297 120.327 120.200 -0.284 0.000 2.077 338 E HA -0.231 4.165 4.350 0.078 0.000 0.193 338 E C 1.949 178.536 176.600 -0.021 0.000 0.989 338 E CA 1.334 57.693 56.400 -0.069 0.000 0.800 338 E CB 0.074 29.768 29.700 -0.010 0.000 0.746 338 E HN 0.571 nan 8.360 nan 0.000 0.452 339 E N -0.711 119.468 120.200 -0.036 0.000 2.072 339 E HA -0.169 4.228 4.350 0.078 0.000 0.191 339 E C 1.813 178.502 176.600 0.148 0.000 0.985 339 E CA 0.807 57.248 56.400 0.069 0.000 0.801 339 E CB -0.073 29.689 29.700 0.103 0.000 0.750 339 E HN 0.210 nan 8.360 nan 0.000 0.452 340 F N 0.340 120.162 119.950 -0.214 0.000 2.069 340 F HA -0.203 4.369 4.527 0.076 0.000 0.298 340 F C 2.101 177.873 175.800 -0.046 0.000 1.113 340 F CA 1.057 58.934 58.000 -0.205 0.000 1.214 340 F CB -0.965 37.805 39.000 -0.383 0.000 0.978 340 F HN 0.122 nan 8.300 nan 0.000 0.474 341 F N 0.066 120.106 119.950 0.150 0.000 2.216 341 F HA -0.138 4.436 4.527 0.077 0.000 0.300 341 F C 2.526 178.328 175.800 0.003 0.000 1.085 341 F CA 1.072 59.094 58.000 0.037 0.000 1.326 341 F CB -1.388 37.612 39.000 0.000 0.000 1.027 341 F HN -0.043 nan 8.300 nan 0.000 0.497 342 R N 0.428 121.042 120.500 0.190 0.000 2.075 342 R HA -0.189 4.198 4.340 0.078 0.000 0.232 342 R C 2.271 178.586 176.300 0.025 0.000 1.126 342 R CA 1.480 57.635 56.100 0.091 0.000 0.963 342 R CB -0.339 30.000 30.300 0.066 0.000 0.858 342 R HN 0.373 nan 8.270 nan 0.000 0.435 343 Q N -0.601 119.193 119.800 -0.010 0.000 2.119 343 Q HA -0.105 4.282 4.340 0.078 0.000 0.201 343 Q C 1.853 177.830 176.000 -0.038 0.000 0.972 343 Q CA 1.737 57.458 55.803 -0.137 0.000 0.847 343 Q CB -0.239 28.384 28.738 -0.192 0.000 0.903 343 Q HN 0.494 nan 8.270 nan 0.000 0.433 344 G N 0.701 109.527 108.800 0.043 0.000 2.440 344 G HA2 -0.277 3.730 3.960 0.078 0.000 0.218 344 G HA3 -0.277 3.730 3.960 0.078 0.000 0.218 344 G C 0.941 175.877 174.900 0.061 0.000 1.154 344 G CA 1.101 46.243 45.100 0.070 0.000 0.767 344 G HN 0.392 nan 8.290 nan 0.000 0.552 345 D N 0.348 120.779 120.400 0.051 0.000 2.144 345 D HA -0.034 4.653 4.640 0.078 0.000 0.200 345 D C 2.685 179.024 176.300 0.066 0.000 0.978 345 D CA 0.537 54.564 54.000 0.045 0.000 0.833 345 D CB -0.193 40.627 40.800 0.035 0.000 0.961 345 D HN 0.292 nan 8.370 nan 0.000 0.470 346 R N 0.625 121.163 120.500 0.064 0.000 2.075 346 R HA -0.037 4.350 4.340 0.078 0.000 0.232 346 R C 2.182 178.601 176.300 0.199 0.000 1.126 346 R CA 0.841 57.008 56.100 0.113 0.000 0.963 346 R CB -0.090 30.241 30.300 0.052 0.000 0.858 346 R HN 0.316 nan 8.270 nan 0.000 0.435 347 E N 0.350 120.675 120.200 0.209 0.000 2.077 347 E HA -0.201 4.196 4.350 0.078 0.000 0.193 347 E C 2.099 178.774 176.600 0.125 0.000 0.989 347 E CA 0.852 57.385 56.400 0.222 0.000 0.800 347 E CB -0.088 29.726 29.700 0.190 0.000 0.746 347 E HN 0.216 nan 8.360 nan 0.000 0.452 348 R N 1.270 121.830 120.500 0.099 0.000 2.073 348 R HA -0.183 4.203 4.340 0.078 0.000 0.234 348 R C 2.043 178.385 176.300 0.070 0.000 1.134 348 R CA 1.587 57.733 56.100 0.077 0.000 0.952 348 R CB 0.016 30.362 30.300 0.077 0.000 0.850 348 R HN 0.177 nan 8.270 nan 0.000 0.433 349 E N 0.007 120.253 120.200 0.077 0.000 2.049 349 E HA -0.238 4.159 4.350 0.078 0.000 0.198 349 E C 2.056 178.692 176.600 0.059 0.000 1.007 349 E CA 1.597 58.037 56.400 0.067 0.000 0.809 349 E CB -0.068 29.677 29.700 0.075 0.000 0.749 349 E HN 0.341 nan 8.360 nan 0.000 0.450 350 R N -0.612 119.932 120.500 0.073 0.000 2.316 350 R HA 0.029 4.416 4.340 0.078 0.000 0.202 350 R C 1.049 177.366 176.300 0.028 0.000 1.029 350 R CA 0.527 56.656 56.100 0.048 0.000 1.018 350 R CB 0.206 30.536 30.300 0.050 0.000 0.888 350 R HN 0.282 nan 8.270 nan 0.000 0.471 351 G N 1.133 109.955 108.800 0.037 0.000 2.212 351 G HA2 -0.288 3.718 3.960 0.078 0.000 0.255 351 G HA3 -0.288 3.718 3.960 0.078 0.000 0.255 351 G C -0.041 174.870 174.900 0.019 0.000 1.062 351 G CA 0.015 45.130 45.100 0.025 0.000 0.815 351 G HN 0.157 nan 8.290 nan 0.000 0.497 352 M N -0.208 119.411 119.600 0.032 0.000 2.528 352 M HA 0.448 4.975 4.480 0.078 0.000 0.318 352 M C 0.619 176.941 176.300 0.036 0.000 1.195 352 M CA -0.752 54.562 55.300 0.022 0.000 1.000 352 M CB 1.316 33.931 32.600 0.025 0.000 1.615 352 M HN 0.300 nan 8.290 nan 0.000 0.469 353 E N 1.778 121.993 120.200 0.025 0.000 2.413 353 E HA 0.130 4.527 4.350 0.078 0.000 0.263 353 E C -1.199 175.427 176.600 0.042 0.000 1.015 353 E CA -0.143 56.274 56.400 0.028 0.000 0.916 353 E CB 0.621 30.331 29.700 0.017 0.000 0.947 353 E HN 0.486 nan 8.360 nan 0.000 0.440 354 I N 3.501 124.096 120.570 0.042 0.000 2.441 354 I HA 0.021 4.238 4.170 0.078 0.000 0.287 354 I C 0.534 176.665 176.117 0.024 0.000 1.049 354 I CA -0.336 60.992 61.300 0.046 0.000 1.381 354 I CB 1.315 39.345 38.000 0.050 0.000 1.409 354 I HN 0.458 nan 8.210 nan 0.000 0.523 355 S N 7.101 122.805 115.700 0.007 0.000 2.584 355 S HA 0.143 4.660 4.470 0.078 0.000 0.270 355 S C -2.179 172.386 174.600 -0.059 0.000 1.346 355 S CA -0.800 57.374 58.200 -0.042 0.000 1.018 355 S CB 0.184 63.324 63.200 -0.100 0.000 0.899 355 S HN 0.413 nan 8.310 nan 0.000 0.542 356 P HA 0.078 nan 4.420 nan 0.000 0.262 356 P C 0.276 177.547 177.300 -0.048 0.000 1.182 356 P CA 0.588 63.663 63.100 -0.040 0.000 0.761 356 P CB 0.030 31.706 31.700 -0.041 0.000 0.795 357 M N -0.183 119.455 119.600 0.064 0.000 2.907 357 M HA -0.259 4.268 4.480 0.078 0.000 0.186 357 M C 0.170 176.640 176.300 0.284 0.000 0.631 357 M CA 0.619 56.032 55.300 0.189 0.000 0.700 357 M CB -2.596 30.157 32.600 0.254 0.000 2.523 357 M HN 0.351 nan 8.290 nan 0.000 0.323 358 C N 0.056 119.452 119.300 0.161 0.000 2.906 358 C HA 0.177 4.684 4.460 0.078 0.000 0.274 358 C C 0.949 176.124 174.990 0.310 0.000 1.257 358 C CA -0.152 59.006 59.018 0.233 0.000 1.695 358 C CB -0.450 27.293 27.740 0.005 0.000 1.958 358 C HN 0.440 nan 8.230 nan 0.000 0.619 359 D N 1.634 122.156 120.400 0.203 0.000 2.411 359 D HA 0.088 4.775 4.640 0.078 0.000 0.225 359 D C 1.321 177.489 176.300 -0.220 0.000 1.156 359 D CA -0.049 53.962 54.000 0.019 0.000 0.874 359 D CB 0.661 41.484 40.800 0.038 0.000 1.034 359 D HN 0.487 nan 8.370 nan 0.000 0.502 360 K N 3.001 123.005 120.400 -0.660 0.000 2.360 360 K HA -0.169 4.198 4.320 0.078 0.000 0.201 360 K C 0.622 176.817 176.600 -0.676 0.000 1.046 360 K CA 1.027 56.570 56.287 -1.240 0.000 0.940 360 K CB -0.062 31.706 32.500 -1.221 0.000 0.748 360 K HN 0.426 nan 8.250 nan 0.000 0.465 361 H N 0.538 119.467 119.070 -0.234 0.000 2.544 361 H HA 0.163 4.766 4.556 0.079 0.000 0.269 361 H C 0.216 175.495 175.328 -0.082 0.000 0.970 361 H CA 0.357 56.325 56.048 -0.133 0.000 1.219 361 H CB 0.358 30.070 29.762 -0.084 0.000 1.421 361 H HN 0.270 nan 8.280 nan 0.000 0.555 362 N N 0.696 119.409 118.700 0.021 0.000 2.646 362 N HA 0.319 5.106 4.740 0.078 0.000 0.303 362 N C -0.647 174.893 175.510 0.050 0.000 1.921 362 N CA 0.017 53.091 53.050 0.040 0.000 0.872 362 N CB 1.484 40.003 38.487 0.053 0.000 1.327 362 N HN 0.101 nan 8.380 nan 0.000 0.492 363 A N -0.063 122.783 122.820 0.042 0.000 2.294 363 A HA 0.766 5.133 4.320 0.078 0.000 0.330 363 A C 0.221 177.872 177.584 0.112 0.000 1.133 363 A CA -0.386 51.730 52.037 0.131 0.000 0.836 363 A CB 0.873 20.022 19.000 0.248 0.000 1.190 363 A HN 0.092 nan 8.150 nan 0.000 0.492 364 S N 0.737 116.513 115.700 0.126 0.000 2.407 364 S HA 0.190 4.707 4.470 0.078 0.000 0.166 364 S C 0.964 175.617 174.600 0.088 0.000 1.445 364 S CA -0.391 57.865 58.200 0.092 0.000 1.260 364 S CB 0.503 63.747 63.200 0.073 0.000 1.401 364 S HN 0.532 nan 8.310 nan 0.000 0.379 365 V N 1.622 121.600 119.914 0.107 0.000 2.250 365 V HA -0.315 3.851 4.120 0.078 0.000 0.253 365 V C 2.313 178.413 176.094 0.011 0.000 1.065 365 V CA 2.245 64.579 62.300 0.055 0.000 1.039 365 V CB -0.559 31.320 31.823 0.092 0.000 0.647 365 V HN 0.542 nan 8.190 nan 0.000 0.446 366 E N -0.095 120.159 120.200 0.089 0.000 2.051 366 E HA -0.211 4.186 4.350 0.078 0.000 0.192 366 E C 2.259 178.903 176.600 0.074 0.000 0.991 366 E CA 1.426 57.913 56.400 0.145 0.000 0.799 366 E CB -0.346 29.458 29.700 0.172 0.000 0.748 366 E HN 0.571 nan 8.360 nan 0.000 0.449 367 K N 0.285 120.726 120.400 0.069 0.000 2.147 367 K HA -0.084 4.282 4.320 0.078 0.000 0.205 367 K C 2.061 178.706 176.600 0.076 0.000 1.049 367 K CA 1.322 57.654 56.287 0.075 0.000 0.936 367 K CB -0.009 32.533 32.500 0.070 0.000 0.722 367 K HN -0.005 nan 8.250 nan 0.000 0.446 368 S N 0.771 116.499 115.700 0.047 0.000 2.383 368 S HA -0.092 4.425 4.470 0.078 0.000 0.227 368 S C 1.770 176.402 174.600 0.053 0.000 1.026 368 S CA 0.827 59.055 58.200 0.046 0.000 0.981 368 S CB -0.074 63.131 63.200 0.008 0.000 0.818 368 S HN 0.336 nan 8.310 nan 0.000 0.472 369 Q N 0.756 120.526 119.800 -0.050 0.000 2.079 369 Q HA 0.004 4.391 4.340 0.078 0.000 0.200 369 Q C 2.429 178.517 176.000 0.147 0.000 0.974 369 Q CA 0.947 56.727 55.803 -0.039 0.000 0.840 369 Q CB -0.829 27.553 28.738 -0.594 0.000 0.898 369 Q HN 0.421 nan 8.270 nan 0.000 0.430 370 V N 0.396 120.386 119.914 0.126 0.000 2.343 370 V HA -0.206 3.961 4.120 0.078 0.000 0.247 370 V C 2.306 178.516 176.094 0.194 0.000 1.051 370 V CA 1.996 64.400 62.300 0.172 0.000 1.036 370 V CB -1.223 30.690 31.823 0.149 0.000 0.654 370 V HN 0.436 nan 8.190 nan 0.000 0.451 371 G N -0.888 108.050 108.800 0.231 0.000 2.418 371 G HA2 -0.299 3.708 3.960 0.078 0.000 0.217 371 G HA3 -0.299 3.708 3.960 0.078 0.000 0.217 371 G C 1.539 176.685 174.900 0.410 0.000 1.158 371 G CA 0.911 46.219 45.100 0.345 0.000 0.771 371 G HN 0.444 nan 8.290 nan 0.000 0.545 372 F N 1.643 121.685 119.950 0.154 0.000 2.126 372 F HA -0.052 4.522 4.527 0.078 0.000 0.299 372 F C 2.435 178.318 175.800 0.137 0.000 1.096 372 F CA 1.016 59.091 58.000 0.125 0.000 1.255 372 F CB -0.315 38.721 39.000 0.060 0.000 0.997 372 F HN 0.120 nan 8.300 nan 0.000 0.479 373 I N -0.168 120.475 120.570 0.121 0.000 2.252 373 I HA -0.266 3.951 4.170 0.078 0.000 0.245 373 I C 2.009 178.148 176.117 0.037 0.000 1.102 373 I CA 1.468 62.774 61.300 0.011 0.000 1.385 373 I CB -0.581 37.484 38.000 0.107 0.000 1.064 373 I HN 0.026 nan 8.210 nan 0.000 0.414 374 D N 0.142 120.561 120.400 0.031 0.000 2.144 374 D HA -0.172 4.515 4.640 0.078 0.000 0.200 374 D C 1.843 177.979 176.300 -0.274 0.000 0.978 374 D CA 1.700 55.608 54.000 -0.154 0.000 0.833 374 D CB -0.113 40.533 40.800 -0.256 0.000 0.961 374 D HN 0.397 nan 8.370 nan 0.000 0.470 375 Y N -0.792 119.560 120.300 0.087 0.000 2.481 375 Y HA 0.309 4.906 4.550 0.078 0.000 0.258 375 Y C 1.983 177.942 175.900 0.099 0.000 1.103 375 Y CA 0.056 58.216 58.100 0.101 0.000 1.287 375 Y CB 0.700 39.226 38.460 0.110 0.000 1.108 375 Y HN -0.088 nan 8.280 nan 0.000 0.529 376 I N -2.573 118.074 120.570 0.128 0.000 3.623 376 I HA -0.058 4.159 4.170 0.078 0.000 0.253 376 I C 1.737 177.801 176.117 -0.089 0.000 1.144 376 I CA 0.230 61.526 61.300 -0.007 0.000 1.461 376 I CB -0.270 37.632 38.000 -0.165 0.000 1.575 376 I HN -0.247 nan 8.210 nan 0.000 0.445 377 V N 1.471 121.206 119.914 -0.298 0.000 2.261 377 V HA -0.312 3.855 4.120 0.078 0.000 0.246 377 V C 2.493 178.654 176.094 0.112 0.000 1.047 377 V CA 2.289 64.492 62.300 -0.162 0.000 1.015 377 V CB -1.015 30.594 31.823 -0.356 0.000 0.642 377 V HN 0.492 nan 8.190 nan 0.000 0.446 378 H N 0.816 119.897 119.070 0.019 0.000 2.357 378 H HA -0.083 4.519 4.556 0.078 0.000 0.301 378 H C 0.008 175.398 175.328 0.103 0.000 1.082 378 H CA 2.059 58.155 56.048 0.080 0.000 1.342 378 H CB -0.954 28.822 29.762 0.023 0.000 1.389 378 H HN 0.321 nan 8.280 nan 0.000 0.511 379 P HA -0.154 nan 4.420 nan 0.000 0.215 379 P C 1.933 179.268 177.300 0.058 0.000 1.153 379 P CA 0.906 64.079 63.100 0.123 0.000 0.853 379 P CB -0.140 31.652 31.700 0.153 0.000 0.788 380 L N -1.681 119.588 121.223 0.076 0.000 2.005 380 L HA -0.054 4.333 4.340 0.078 0.000 0.207 380 L C 2.055 178.879 176.870 -0.077 0.000 1.072 380 L CA 1.791 56.632 54.840 0.002 0.000 0.744 380 L CB -1.510 40.536 42.059 -0.020 0.000 0.895 380 L HN -0.045 nan 8.230 nan 0.000 0.433 381 W N 0.342 121.607 121.300 -0.057 0.000 2.425 381 W HA -0.124 4.582 4.660 0.077 0.000 0.277 381 W C 2.646 179.122 176.519 -0.072 0.000 1.231 381 W CA 1.406 58.720 57.345 -0.052 0.000 1.248 381 W CB -0.090 29.297 29.460 -0.121 0.000 1.117 381 W HN 0.324 nan 8.180 nan 0.000 0.568 382 E N -0.327 119.862 120.200 -0.019 0.000 2.077 382 E HA -0.190 4.207 4.350 0.078 0.000 0.193 382 E C 1.828 178.433 176.600 0.010 0.000 0.989 382 E CA 1.969 58.314 56.400 -0.091 0.000 0.800 382 E CB -0.098 29.475 29.700 -0.211 0.000 0.746 382 E HN 0.113 nan 8.360 nan 0.000 0.452 383 T N 0.781 115.345 114.554 0.017 0.000 2.737 383 T HA -0.173 4.224 4.350 0.078 0.000 0.265 383 T C 1.294 176.004 174.700 0.017 0.000 1.038 383 T CA 1.072 63.178 62.100 0.010 0.000 1.144 383 T CB -0.524 68.349 68.868 0.008 0.000 0.866 383 T HN 0.433 nan 8.240 nan 0.000 0.434 384 W N 2.291 123.519 121.300 -0.120 0.000 2.338 384 W HA -0.125 4.582 4.660 0.080 0.000 0.304 384 W C 2.473 178.968 176.519 -0.040 0.000 1.212 384 W CA 1.282 58.545 57.345 -0.136 0.000 1.264 384 W CB -0.540 28.724 29.460 -0.326 0.000 1.142 384 W HN 0.312 nan 8.180 nan 0.000 0.512 385 A N 0.672 123.590 122.820 0.163 0.000 1.940 385 A HA -0.249 4.118 4.320 0.078 0.000 0.219 385 A C 1.677 179.266 177.584 0.008 0.000 1.176 385 A CA 2.163 54.269 52.037 0.114 0.000 0.631 385 A CB -0.974 18.116 19.000 0.151 0.000 0.814 385 A HN 0.236 nan 8.150 nan 0.000 0.446 386 D N -0.624 119.757 120.400 -0.032 0.000 2.144 386 D HA -0.093 4.593 4.640 0.078 0.000 0.200 386 D C 1.833 178.063 176.300 -0.117 0.000 0.978 386 D CA 1.068 55.032 54.000 -0.060 0.000 0.833 386 D CB -0.362 40.394 40.800 -0.073 0.000 0.961 386 D HN 0.356 nan 8.370 nan 0.000 0.470 387 L N 0.789 121.871 121.223 -0.236 0.000 2.083 387 L HA -0.120 4.267 4.340 0.078 0.000 0.209 387 L C 1.791 178.454 176.870 -0.344 0.000 1.083 387 L CA 1.340 55.979 54.840 -0.336 0.000 0.752 387 L CB -0.089 41.642 42.059 -0.547 0.000 0.899 387 L HN 0.047 nan 8.230 nan 0.000 0.433 388 V N -3.441 116.239 119.914 -0.390 0.000 3.214 388 V HA 0.187 4.354 4.120 0.078 0.000 0.330 388 V C 1.010 177.036 176.094 -0.113 0.000 1.403 388 V CA -0.652 61.485 62.300 -0.271 0.000 1.143 388 V CB -1.501 30.129 31.823 -0.322 0.000 1.098 388 V HN 0.401 nan 8.190 nan 0.000 0.463 389 H N 4.180 123.164 119.070 -0.143 0.000 3.173 389 H HA 0.062 4.664 4.556 0.078 0.000 0.311 389 H C -1.754 173.533 175.328 -0.069 0.000 0.972 389 H CA 0.335 56.332 56.048 -0.085 0.000 1.384 389 H CB 1.693 31.411 29.762 -0.074 0.000 1.349 389 H HN 0.371 nan 8.280 nan 0.000 0.582 390 P HA 0.103 nan 4.420 nan 0.000 0.266 390 P C 0.145 177.307 177.300 -0.230 0.000 1.561 390 P CA -0.255 62.466 63.100 -0.632 0.000 1.089 390 P CB 0.390 31.631 31.700 -0.767 0.000 1.534 391 D N 2.090 122.399 120.400 -0.151 0.000 2.133 391 D HA -0.168 4.519 4.640 0.078 0.000 0.192 391 D C 1.616 177.882 176.300 -0.056 0.000 1.001 391 D CA 1.828 55.780 54.000 -0.081 0.000 0.844 391 D CB -0.524 40.251 40.800 -0.041 0.000 0.944 391 D HN 0.243 nan 8.370 nan 0.000 0.447 392 A N 0.081 122.898 122.820 -0.006 0.000 2.532 392 A HA 0.114 4.481 4.320 0.078 0.000 0.273 392 A C 1.649 179.215 177.584 -0.031 0.000 1.342 392 A CA -0.090 51.945 52.037 -0.004 0.000 0.929 392 A CB 0.067 19.190 19.000 0.205 0.000 1.051 392 A HN -0.030 nan 8.150 nan 0.000 0.521 393 Q N 0.979 120.756 119.800 -0.039 0.000 2.084 393 Q HA -0.180 4.207 4.340 0.078 0.000 0.202 393 Q C 1.016 176.991 176.000 -0.042 0.000 0.978 393 Q CA 2.360 58.151 55.803 -0.020 0.000 0.844 393 Q CB -0.138 28.586 28.738 -0.023 0.000 0.898 393 Q HN 0.631 nan 8.270 nan 0.000 0.426 394 D N -0.502 119.853 120.400 -0.074 0.000 2.224 394 D HA -0.085 4.602 4.640 0.078 0.000 0.205 394 D C 1.848 178.079 176.300 -0.115 0.000 0.965 394 D CA 0.865 54.822 54.000 -0.072 0.000 0.852 394 D CB -0.002 40.759 40.800 -0.065 0.000 0.947 394 D HN 0.380 nan 8.370 nan 0.000 0.494 395 I N 0.468 120.904 120.570 -0.223 0.000 2.202 395 I HA -0.229 3.988 4.170 0.078 0.000 0.242 395 I C 2.331 178.295 176.117 -0.255 0.000 1.091 395 I CA 0.478 61.560 61.300 -0.364 0.000 1.368 395 I CB -0.070 37.513 38.000 -0.695 0.000 1.058 395 I HN -0.006 nan 8.210 nan 0.000 0.410 396 L N 0.926 122.060 121.223 -0.148 0.000 2.046 396 L HA -0.221 4.166 4.340 0.078 0.000 0.208 396 L C 1.893 178.759 176.870 -0.007 0.000 1.077 396 L CA 1.990 56.794 54.840 -0.059 0.000 0.747 396 L CB -0.825 41.241 42.059 0.012 0.000 0.896 396 L HN 0.158 nan 8.230 nan 0.000 0.432 397 D N -1.210 119.186 120.400 -0.007 0.000 2.117 397 D HA -0.159 4.528 4.640 0.078 0.000 0.197 397 D C 2.069 178.384 176.300 0.025 0.000 0.987 397 D CA 1.789 55.802 54.000 0.021 0.000 0.829 397 D CB -0.227 40.582 40.800 0.014 0.000 0.961 397 D HN 0.345 nan 8.370 nan 0.000 0.460 398 T N 1.087 115.641 114.554 -0.001 0.000 2.737 398 T HA -0.128 4.269 4.350 0.078 0.000 0.265 398 T C 1.930 176.647 174.700 0.028 0.000 1.038 398 T CA 0.554 62.666 62.100 0.020 0.000 1.144 398 T CB -0.399 68.481 68.868 0.020 0.000 0.866 398 T HN 0.040 nan 8.240 nan 0.000 0.434 399 L N 1.626 122.833 121.223 -0.028 0.000 2.013 399 L HA -0.155 4.232 4.340 0.078 0.000 0.212 399 L C 2.294 179.219 176.870 0.090 0.000 1.073 399 L CA 1.899 56.727 54.840 -0.021 0.000 0.753 399 L CB -0.676 41.337 42.059 -0.075 0.000 0.890 399 L HN 0.294 nan 8.230 nan 0.000 0.432 400 E N -0.777 119.486 120.200 0.106 0.000 2.077 400 E HA -0.221 4.175 4.350 0.078 0.000 0.193 400 E C 1.831 178.505 176.600 0.124 0.000 0.989 400 E CA 1.267 57.737 56.400 0.116 0.000 0.800 400 E CB -0.221 29.541 29.700 0.103 0.000 0.746 400 E HN 0.578 nan 8.360 nan 0.000 0.452 401 D N 0.642 121.112 120.400 0.117 0.000 2.097 401 D HA -0.122 4.565 4.640 0.078 0.000 0.195 401 D C 1.677 178.102 176.300 0.208 0.000 0.989 401 D CA 0.812 54.892 54.000 0.135 0.000 0.827 401 D CB -0.362 40.501 40.800 0.106 0.000 0.966 401 D HN 0.067 nan 8.370 nan 0.000 0.456 402 N N 0.636 119.478 118.700 0.237 0.000 2.166 402 N HA -0.140 4.647 4.740 0.078 0.000 0.186 402 N C 1.751 177.564 175.510 0.506 0.000 1.019 402 N CA 0.429 53.714 53.050 0.391 0.000 0.856 402 N CB -0.215 38.556 38.487 0.474 0.000 0.993 402 N HN 0.134 nan 8.380 nan 0.000 0.426 403 R N 1.509 122.231 120.500 0.369 0.000 2.081 403 R HA -0.091 4.296 4.340 0.078 0.000 0.235 403 R C 1.230 177.705 176.300 0.291 0.000 1.131 403 R CA 1.198 57.499 56.100 0.336 0.000 0.960 403 R CB -0.083 30.332 30.300 0.192 0.000 0.856 403 R HN 0.179 nan 8.270 nan 0.000 0.436 404 E N -0.556 119.777 120.200 0.222 0.000 2.110 404 E HA -0.206 4.191 4.350 0.078 0.000 0.193 404 E C 1.601 178.293 176.600 0.153 0.000 0.988 404 E CA 0.973 57.466 56.400 0.155 0.000 0.804 404 E CB -0.596 29.175 29.700 0.119 0.000 0.745 404 E HN 0.437 nan 8.360 nan 0.000 0.458 405 W N 0.661 121.995 121.300 0.055 0.000 2.335 405 W HA -0.264 4.442 4.660 0.078 0.000 0.311 405 W C 1.968 178.442 176.519 -0.076 0.000 1.213 405 W CA 1.645 58.967 57.345 -0.039 0.000 1.274 405 W CB -0.586 28.808 29.460 -0.110 0.000 1.148 405 W HN 0.066 nan 8.180 nan 0.000 0.498 406 Y N 0.513 120.940 120.300 0.213 0.000 2.293 406 Y HA -0.263 4.334 4.550 0.078 0.000 0.291 406 Y C 2.658 178.486 175.900 -0.119 0.000 1.137 406 Y CA 2.150 60.256 58.100 0.011 0.000 1.202 406 Y CB -1.194 37.393 38.460 0.211 0.000 0.990 406 Y HN 0.062 nan 8.280 nan 0.000 0.537 407 Q N 0.572 120.433 119.800 0.101 0.000 2.061 407 Q HA -0.189 4.198 4.340 0.078 0.000 0.204 407 Q C 2.334 178.289 176.000 -0.074 0.000 0.984 407 Q CA 2.500 58.323 55.803 0.034 0.000 0.846 407 Q CB -0.618 28.149 28.738 0.048 0.000 0.902 407 Q HN 0.404 nan 8.270 nan 0.000 0.421 408 S N -2.012 113.586 115.700 -0.169 0.000 2.515 408 S HA -0.045 4.472 4.470 0.078 0.000 0.231 408 S C 1.487 175.890 174.600 -0.328 0.000 0.987 408 S CA 1.078 59.143 58.200 -0.226 0.000 0.936 408 S CB -0.325 62.726 63.200 -0.249 0.000 0.766 408 S HN 0.394 nan 8.310 nan 0.000 0.528 409 T N 1.861 116.149 114.554 -0.444 0.000 3.081 409 T HA 0.368 4.764 4.350 0.078 0.000 0.250 409 T C 0.531 175.117 174.700 -0.191 0.000 1.100 409 T CA -0.122 61.699 62.100 -0.465 0.000 1.038 409 T CB -0.292 68.107 68.868 -0.781 0.000 0.962 409 T HN 0.422 nan 8.240 nan 0.000 0.516 410 I N 4.536 125.040 120.570 -0.110 0.000 2.505 410 I HA 0.138 4.355 4.170 0.078 0.000 0.287 410 I C -1.833 174.261 176.117 -0.038 0.000 1.104 410 I CA -2.046 59.234 61.300 -0.034 0.000 1.387 410 I CB 0.477 38.477 38.000 -0.001 0.000 1.404 410 I HN -0.053 nan 8.210 nan 0.000 0.528 411 P HA 0.065 nan 4.420 nan 0.000 0.267 411 P C -0.705 176.588 177.300 -0.010 0.000 1.209 411 P CA -0.056 63.033 63.100 -0.019 0.000 0.763 411 P CB 0.672 32.368 31.700 -0.007 0.000 0.816 412 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 412 Q HA 0.000 4.387 4.340 0.078 0.000 0.214 412 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 412 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481