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 1ptw_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 0.000 176.078 176.117 -0.066 0.000 1.063 79 I CA 0.000 61.271 61.300 -0.048 0.000 1.566 79 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 80 P HA 0.071 nan 4.420 nan 0.000 0.266 80 P C 0.778 177.997 177.300 -0.134 0.000 1.193 80 P CA 0.078 63.123 63.100 -0.091 0.000 0.770 80 P CB 0.999 32.658 31.700 -0.068 0.000 0.836 81 R N 0.932 121.309 120.500 -0.205 0.000 2.136 81 R HA -0.177 4.213 4.340 0.082 0.000 0.242 81 R C 0.785 176.829 176.300 -0.426 0.000 1.131 81 R CA 1.718 57.574 56.100 -0.407 0.000 0.937 81 R CB -0.360 29.523 30.300 -0.694 0.000 0.863 81 R HN 0.441 nan 8.270 nan 0.000 0.435 82 F N -0.546 119.425 119.950 0.034 0.000 2.837 82 F HA 0.355 4.931 4.527 0.081 0.000 0.298 82 F C 1.320 177.081 175.800 -0.066 0.000 1.161 82 F CA 0.300 58.348 58.000 0.079 0.000 1.353 82 F CB 0.961 39.993 39.000 0.054 0.000 0.951 82 F HN 0.436 nan 8.300 nan 0.000 0.508 83 G N -0.518 108.149 108.800 -0.223 0.000 2.454 83 G HA2 -0.261 3.749 3.960 0.082 0.000 0.225 83 G HA3 -0.261 3.749 3.960 0.082 0.000 0.225 83 G C 0.140 174.933 174.900 -0.178 0.000 1.138 83 G CA 0.114 44.958 45.100 -0.426 0.000 0.667 83 G HN 0.209 nan 8.290 nan 0.000 0.512 84 V N 0.736 120.614 119.914 -0.059 0.000 3.158 84 V HA 0.643 4.813 4.120 0.082 0.000 0.315 84 V C 0.150 176.240 176.094 -0.006 0.000 1.148 84 V CA -0.998 61.282 62.300 -0.034 0.000 1.042 84 V CB 1.823 33.635 31.823 -0.017 0.000 1.101 84 V HN 0.360 nan 8.190 nan 0.000 0.448 85 K N 0.936 121.331 120.400 -0.008 0.000 2.172 85 K HA 0.652 5.021 4.320 0.082 0.000 0.276 85 K C -0.548 176.062 176.600 0.017 0.000 1.013 85 K CA -0.133 56.154 56.287 0.000 0.000 0.913 85 K CB 1.476 33.971 32.500 -0.009 0.000 1.055 85 K HN 0.775 nan 8.250 nan 0.000 0.461 86 T N 0.519 115.091 114.554 0.030 0.000 3.097 86 T HA 0.075 4.475 4.350 0.082 0.000 0.332 86 T C 0.086 174.808 174.700 0.037 0.000 1.269 86 T CA -0.736 61.387 62.100 0.037 0.000 1.076 86 T CB 1.091 69.995 68.868 0.061 0.000 1.209 86 T HN 0.756 nan 8.240 nan 0.000 0.474 87 E N 2.625 122.840 120.200 0.025 0.000 2.442 87 E HA 0.088 4.488 4.350 0.082 0.000 0.195 87 E C 0.780 177.397 176.600 0.029 0.000 1.030 87 E CA 0.038 56.452 56.400 0.022 0.000 0.869 87 E CB 0.264 29.971 29.700 0.012 0.000 0.857 87 E HN 0.448 nan 8.360 nan 0.000 0.505 88 Q N 1.021 120.842 119.800 0.034 0.000 2.211 88 Q HA 0.087 4.476 4.340 0.082 0.000 0.231 88 Q C 0.778 176.815 176.000 0.061 0.000 0.865 88 Q CA -0.006 55.818 55.803 0.035 0.000 0.997 88 Q CB 0.740 29.491 28.738 0.021 0.000 1.101 88 Q HN 0.443 nan 8.270 nan 0.000 0.468 89 E N 0.985 121.238 120.200 0.089 0.000 2.147 89 E HA -0.238 4.161 4.350 0.082 0.000 0.199 89 E C 0.879 177.594 176.600 0.191 0.000 1.005 89 E CA 1.328 57.829 56.400 0.168 0.000 0.810 89 E CB 0.395 30.180 29.700 0.142 0.000 0.736 89 E HN 0.359 nan 8.360 nan 0.000 0.460 90 D N -0.302 120.167 120.400 0.116 0.000 2.103 90 D HA -0.179 4.511 4.640 0.082 0.000 0.190 90 D C 2.052 178.398 176.300 0.077 0.000 0.997 90 D CA 1.692 55.752 54.000 0.099 0.000 0.833 90 D CB -0.251 40.585 40.800 0.060 0.000 0.961 90 D HN 0.137 nan 8.370 nan 0.000 0.447 91 V N 1.732 121.673 119.914 0.045 0.000 2.407 91 V HA -0.192 3.978 4.120 0.082 0.000 0.248 91 V C 2.591 178.673 176.094 -0.020 0.000 1.055 91 V CA 0.908 63.218 62.300 0.016 0.000 1.049 91 V CB -0.420 31.410 31.823 0.012 0.000 0.662 91 V HN 0.233 nan 8.190 nan 0.000 0.455 92 L N 0.034 121.238 121.223 -0.031 0.000 2.083 92 L HA -0.164 4.226 4.340 0.082 0.000 0.209 92 L C 2.598 179.258 176.870 -0.351 0.000 1.083 92 L CA 1.746 56.492 54.840 -0.157 0.000 0.752 92 L CB -0.517 41.472 42.059 -0.116 0.000 0.899 92 L HN 0.389 nan 8.230 nan 0.000 0.433 93 A N -0.149 122.570 122.820 -0.168 0.000 1.902 93 A HA -0.197 4.172 4.320 0.082 0.000 0.217 93 A C 2.150 179.688 177.584 -0.075 0.000 1.181 93 A CA 1.432 53.413 52.037 -0.094 0.000 0.623 93 A CB -0.276 18.955 19.000 0.385 0.000 0.818 93 A HN 0.290 nan 8.150 nan 0.000 0.443 94 K N -0.006 120.376 120.400 -0.031 0.000 2.155 94 K HA -0.037 4.332 4.320 0.082 0.000 0.203 94 K C 1.746 178.308 176.600 -0.064 0.000 1.052 94 K CA 0.955 57.229 56.287 -0.022 0.000 0.948 94 K CB -0.330 32.173 32.500 0.005 0.000 0.728 94 K HN 0.476 nan 8.250 nan 0.000 0.448 95 E N 1.090 121.233 120.200 -0.096 0.000 2.047 95 E HA -0.062 4.338 4.350 0.082 0.000 0.191 95 E C 2.099 178.603 176.600 -0.159 0.000 0.987 95 E CA 0.686 57.020 56.400 -0.110 0.000 0.799 95 E CB -0.240 29.406 29.700 -0.089 0.000 0.752 95 E HN 0.249 nan 8.360 nan 0.000 0.449 96 L N 1.048 122.135 121.223 -0.227 0.000 2.549 96 L HA -0.117 4.272 4.340 0.082 0.000 0.230 96 L C 2.095 178.892 176.870 -0.122 0.000 1.162 96 L CA 0.558 55.264 54.840 -0.223 0.000 0.834 96 L CB -0.266 41.553 42.059 -0.399 0.000 0.947 96 L HN 0.103 nan 8.230 nan 0.000 0.452 97 E N 0.010 120.157 120.200 -0.090 0.000 2.204 97 E HA -0.172 4.227 4.350 0.082 0.000 0.194 97 E C 0.719 177.299 176.600 -0.034 0.000 0.989 97 E CA 0.746 57.125 56.400 -0.034 0.000 0.824 97 E CB 0.131 29.820 29.700 -0.018 0.000 0.756 97 E HN 0.463 nan 8.360 nan 0.000 0.477 98 D N 0.405 120.761 120.400 -0.072 0.000 2.325 98 D HA -0.037 4.652 4.640 0.082 0.000 0.234 98 D C 1.363 177.638 176.300 -0.042 0.000 1.122 98 D CA 0.072 54.030 54.000 -0.070 0.000 0.850 98 D CB 0.623 41.333 40.800 -0.150 0.000 0.921 98 D HN -0.002 nan 8.370 nan 0.000 0.513 99 V N 1.187 121.090 119.914 -0.019 0.000 2.720 99 V HA -0.192 3.977 4.120 0.082 0.000 0.256 99 V C 1.164 177.341 176.094 0.139 0.000 1.082 99 V CA 1.433 63.744 62.300 0.018 0.000 1.101 99 V CB -0.163 31.655 31.823 -0.009 0.000 0.693 99 V HN 0.205 nan 8.190 nan 0.000 0.479 100 N N 0.079 118.859 118.700 0.134 0.000 2.270 100 N HA 0.129 4.918 4.740 0.082 0.000 0.198 100 N C 0.125 175.692 175.510 0.094 0.000 1.117 100 N CA 0.199 53.337 53.050 0.147 0.000 0.845 100 N CB 0.357 38.912 38.487 0.113 0.000 0.980 100 N HN 0.537 nan 8.380 nan 0.000 0.486 101 K N -0.168 120.281 120.400 0.081 0.000 2.203 101 K HA 0.201 4.570 4.320 0.082 0.000 0.251 101 K C -0.607 176.076 176.600 0.137 0.000 0.944 101 K CA -0.714 55.632 56.287 0.098 0.000 0.829 101 K CB 1.999 34.526 32.500 0.045 0.000 1.125 101 K HN 0.045 nan 8.250 nan 0.000 0.430 102 W N 1.834 123.117 121.300 -0.028 0.000 2.303 102 W HA 0.120 4.831 4.660 0.084 0.000 0.318 102 W C 0.445 176.946 176.519 -0.031 0.000 1.362 102 W CA 1.404 58.728 57.345 -0.034 0.000 1.234 102 W CB 0.749 30.179 29.460 -0.049 0.000 1.248 102 W HN 0.978 nan 8.180 nan 0.000 0.546 103 G N 4.224 112.901 108.800 -0.205 0.000 2.154 103 G HA2 -0.277 3.732 3.960 0.082 0.000 0.186 103 G HA3 -0.277 3.732 3.960 0.082 0.000 0.186 103 G C -0.420 174.434 174.900 -0.075 0.000 1.000 103 G CA -0.238 44.807 45.100 -0.091 0.000 0.664 103 G HN 0.606 nan 8.290 nan 0.000 0.513 104 L N 1.565 122.704 121.223 -0.140 0.000 2.573 104 L HA 0.318 4.707 4.340 0.082 0.000 0.290 104 L C 0.876 177.707 176.870 -0.065 0.000 1.247 104 L CA 0.371 55.108 54.840 -0.172 0.000 0.876 104 L CB -0.045 41.927 42.059 -0.145 0.000 1.123 104 L HN 0.358 nan 8.230 nan 0.000 0.505 105 H N 4.351 123.388 119.070 -0.055 0.000 2.998 105 H HA 0.068 4.673 4.556 0.082 0.000 0.241 105 H C 1.173 176.455 175.328 -0.076 0.000 1.852 105 H CA -0.149 55.876 56.048 -0.038 0.000 1.419 105 H CB 0.444 30.189 29.762 -0.028 0.000 1.793 105 H HN 0.643 nan 8.280 nan 0.000 0.553 106 V N 1.818 121.710 119.914 -0.038 0.000 2.407 106 V HA -0.281 3.889 4.120 0.082 0.000 0.248 106 V C 1.498 177.431 176.094 -0.267 0.000 1.055 106 V CA 1.761 63.947 62.300 -0.190 0.000 1.049 106 V CB -0.475 31.190 31.823 -0.263 0.000 0.662 106 V HN 0.555 nan 8.190 nan 0.000 0.455 107 F N 0.416 120.303 119.950 -0.105 0.000 2.186 107 F HA -0.066 4.510 4.527 0.081 0.000 0.299 107 F C 2.540 178.276 175.800 -0.107 0.000 1.090 107 F CA 1.938 59.842 58.000 -0.159 0.000 1.307 107 F CB -0.643 38.213 39.000 -0.241 0.000 1.019 107 F HN 0.130 nan 8.300 nan 0.000 0.489 108 R N 1.025 121.580 120.500 0.092 0.000 2.075 108 R HA -0.070 4.320 4.340 0.082 0.000 0.232 108 R C 1.983 178.284 176.300 0.002 0.000 1.126 108 R CA 1.478 57.602 56.100 0.039 0.000 0.963 108 R CB -0.963 29.369 30.300 0.052 0.000 0.858 108 R HN 0.328 nan 8.270 nan 0.000 0.435 109 I N 0.282 120.838 120.570 -0.023 0.000 2.394 109 I HA -0.185 4.035 4.170 0.082 0.000 0.251 109 I C 2.146 178.223 176.117 -0.066 0.000 1.136 109 I CA 1.124 62.385 61.300 -0.064 0.000 1.425 109 I CB -0.354 37.587 38.000 -0.098 0.000 1.079 109 I HN 0.280 nan 8.210 nan 0.000 0.425 110 A N 0.670 123.448 122.820 -0.069 0.000 1.930 110 A HA -0.197 4.173 4.320 0.082 0.000 0.217 110 A C 2.193 179.758 177.584 -0.031 0.000 1.175 110 A CA 1.518 53.517 52.037 -0.063 0.000 0.627 110 A CB -0.427 18.527 19.000 -0.076 0.000 0.815 110 A HN 0.451 nan 8.150 nan 0.000 0.443 111 E N -0.033 120.159 120.200 -0.014 0.000 2.072 111 E HA -0.074 4.325 4.350 0.082 0.000 0.190 111 E C 1.931 178.522 176.600 -0.015 0.000 0.982 111 E CA 1.017 57.410 56.400 -0.011 0.000 0.803 111 E CB -0.310 29.386 29.700 -0.007 0.000 0.755 111 E HN 0.616 nan 8.360 nan 0.000 0.453 112 L N 1.325 122.538 121.223 -0.018 0.000 2.141 112 L HA -0.115 4.274 4.340 0.082 0.000 0.209 112 L C 2.589 179.452 176.870 -0.012 0.000 1.094 112 L CA 1.219 56.049 54.840 -0.015 0.000 0.763 112 L CB -0.465 41.579 42.059 -0.024 0.000 0.908 112 L HN 0.157 nan 8.230 nan 0.000 0.437 113 S N -0.430 115.256 115.700 -0.023 0.000 2.603 113 S HA 0.123 4.642 4.470 0.082 0.000 0.220 113 S C 1.438 176.030 174.600 -0.012 0.000 0.967 113 S CA 0.308 58.499 58.200 -0.016 0.000 0.920 113 S CB 0.069 63.249 63.200 -0.033 0.000 0.773 113 S HN 0.536 nan 8.310 nan 0.000 0.529 114 G N 1.902 110.694 108.800 -0.014 0.000 2.212 114 G HA2 -0.311 3.699 3.960 0.082 0.000 0.255 114 G HA3 -0.311 3.699 3.960 0.082 0.000 0.255 114 G C 0.236 175.125 174.900 -0.018 0.000 1.062 114 G CA 0.180 45.272 45.100 -0.013 0.000 0.815 114 G HN 1.124 nan 8.290 nan 0.000 0.497 115 N N -1.649 117.037 118.700 -0.024 0.000 2.815 115 N HA -0.184 4.606 4.740 0.082 0.000 0.249 115 N C 0.851 176.338 175.510 -0.038 0.000 1.114 115 N CA 1.608 54.641 53.050 -0.029 0.000 0.717 115 N CB -0.499 37.977 38.487 -0.018 0.000 1.074 115 N HN 0.605 nan 8.380 nan 0.000 0.555 116 R N -0.286 120.188 120.500 -0.043 0.000 2.865 116 R HA 0.271 4.661 4.340 0.082 0.000 0.370 116 R C -1.694 174.568 176.300 -0.064 0.000 1.168 116 R CA -0.923 55.147 56.100 -0.049 0.000 1.058 116 R CB 0.458 30.737 30.300 -0.035 0.000 1.419 116 R HN 0.400 nan 8.270 nan 0.000 0.580 117 P HA -0.173 nan 4.420 nan 0.000 0.216 117 P C 1.343 178.575 177.300 -0.114 0.000 1.150 117 P CA 0.752 63.787 63.100 -0.108 0.000 0.837 117 P CB 0.395 32.011 31.700 -0.141 0.000 0.786 118 L N -0.125 121.020 121.223 -0.129 0.000 2.072 118 L HA -0.021 4.368 4.340 0.082 0.000 0.205 118 L C 2.291 179.112 176.870 -0.082 0.000 1.079 118 L CA 2.170 56.930 54.840 -0.134 0.000 0.752 118 L CB -1.677 40.271 42.059 -0.185 0.000 0.906 118 L HN -0.111 nan 8.230 nan 0.000 0.436 119 T N -1.021 113.491 114.554 -0.069 0.000 2.737 119 T HA -0.143 4.257 4.350 0.082 0.000 0.265 119 T C 1.950 176.648 174.700 -0.003 0.000 1.038 119 T CA 1.739 63.809 62.100 -0.049 0.000 1.144 119 T CB -0.333 68.501 68.868 -0.056 0.000 0.866 119 T HN 0.180 nan 8.240 nan 0.000 0.434 120 V N 1.251 121.165 119.914 -0.001 0.000 2.295 120 V HA -0.104 4.065 4.120 0.082 0.000 0.246 120 V C 2.382 178.507 176.094 0.053 0.000 1.049 120 V CA 1.444 63.775 62.300 0.051 0.000 1.024 120 V CB -0.543 31.283 31.823 0.005 0.000 0.648 120 V HN 0.465 nan 8.190 nan 0.000 0.447 121 I N -1.003 119.557 120.570 -0.015 0.000 2.315 121 I HA -0.233 3.986 4.170 0.082 0.000 0.248 121 I C 2.544 178.666 176.117 0.007 0.000 1.117 121 I CA 1.253 62.533 61.300 -0.033 0.000 1.404 121 I CB -0.283 37.671 38.000 -0.077 0.000 1.071 121 I HN 0.260 nan 8.210 nan 0.000 0.419 122 M N -0.286 119.329 119.600 0.026 0.000 2.117 122 M HA -0.243 4.286 4.480 0.082 0.000 0.262 122 M C 2.465 178.834 176.300 0.115 0.000 1.065 122 M CA 1.882 57.228 55.300 0.076 0.000 1.114 122 M CB -1.399 31.194 32.600 -0.012 0.000 1.361 122 M HN 0.290 nan 8.290 nan 0.000 0.408 123 H N 0.328 119.388 119.070 -0.018 0.000 2.319 123 H HA -0.101 4.504 4.556 0.082 0.000 0.299 123 H C 1.761 177.154 175.328 0.107 0.000 1.092 123 H CA 2.598 58.657 56.048 0.018 0.000 1.302 123 H CB -0.170 29.605 29.762 0.023 0.000 1.373 123 H HN 0.269 nan 8.280 nan 0.000 0.497 124 T N 0.826 115.415 114.554 0.059 0.000 2.684 124 T HA -0.131 4.269 4.350 0.082 0.000 0.267 124 T C 2.247 176.921 174.700 -0.042 0.000 1.036 124 T CA 1.691 63.790 62.100 -0.003 0.000 1.148 124 T CB -0.282 68.600 68.868 0.023 0.000 0.863 124 T HN 0.303 nan 8.240 nan 0.000 0.436 125 I N -0.024 120.523 120.570 -0.038 0.000 2.226 125 I HA -0.135 4.085 4.170 0.082 0.000 0.245 125 I C 2.088 178.224 176.117 0.033 0.000 1.100 125 I CA 1.386 62.610 61.300 -0.127 0.000 1.374 125 I CB -0.413 37.473 38.000 -0.190 0.000 1.057 125 I HN 0.146 nan 8.210 nan 0.000 0.413 126 F N 1.031 120.935 119.950 -0.077 0.000 2.171 126 F HA -0.212 4.366 4.527 0.084 0.000 0.300 126 F C 2.757 178.524 175.800 -0.056 0.000 1.090 126 F CA 1.282 59.269 58.000 -0.022 0.000 1.293 126 F CB -0.600 38.409 39.000 0.014 0.000 1.013 126 F HN 0.094 nan 8.300 nan 0.000 0.486 127 Q N 0.010 119.828 119.800 0.030 0.000 2.046 127 Q HA -0.218 4.172 4.340 0.082 0.000 0.200 127 Q C 2.253 178.249 176.000 -0.006 0.000 0.975 127 Q CA 1.614 57.392 55.803 -0.042 0.000 0.836 127 Q CB -0.673 27.968 28.738 -0.162 0.000 0.896 127 Q HN 0.514 nan 8.270 nan 0.000 0.428 128 E N 0.937 121.132 120.200 -0.007 0.000 2.085 128 E HA -0.171 4.229 4.350 0.082 0.000 0.194 128 E C 1.515 178.135 176.600 0.033 0.000 0.994 128 E CA 1.154 57.565 56.400 0.018 0.000 0.801 128 E CB 0.081 29.791 29.700 0.017 0.000 0.743 128 E HN 0.140 nan 8.360 nan 0.000 0.453 129 R N 0.050 120.562 120.500 0.020 0.000 2.310 129 R HA 0.021 4.410 4.340 0.082 0.000 0.202 129 R C -0.038 176.263 176.300 0.001 0.000 0.933 129 R CA 0.585 56.698 56.100 0.021 0.000 1.054 129 R CB 0.192 30.494 30.300 0.003 0.000 0.985 129 R HN 0.152 nan 8.270 nan 0.000 0.489 130 D N 0.138 120.542 120.400 0.007 0.000 2.772 130 D HA -0.190 4.499 4.640 0.082 0.000 0.233 130 D C 0.477 176.780 176.300 0.006 0.000 1.143 130 D CA 0.478 54.482 54.000 0.007 0.000 0.700 130 D CB -0.977 39.819 40.800 -0.007 0.000 1.076 130 D HN 0.264 nan 8.370 nan 0.000 0.430 131 L N -0.774 120.461 121.223 0.019 0.000 2.156 131 L HA -0.117 4.272 4.340 0.082 0.000 0.208 131 L C 2.378 179.374 176.870 0.210 0.000 1.095 131 L CA 0.542 55.426 54.840 0.073 0.000 0.770 131 L CB -0.222 41.728 42.059 -0.181 0.000 0.914 131 L HN 0.184 nan 8.230 nan 0.000 0.439 132 L N 0.111 121.472 121.223 0.229 0.000 2.042 132 L HA -0.242 4.148 4.340 0.082 0.000 0.210 132 L C 2.592 179.539 176.870 0.130 0.000 1.076 132 L CA 1.758 56.731 54.840 0.222 0.000 0.749 132 L CB -0.676 41.491 42.059 0.181 0.000 0.893 132 L HN 0.204 nan 8.230 nan 0.000 0.432 133 K N -0.864 119.575 120.400 0.065 0.000 2.062 133 K HA -0.122 4.248 4.320 0.082 0.000 0.205 133 K C 2.037 178.610 176.600 -0.046 0.000 1.051 133 K CA 1.596 57.892 56.287 0.015 0.000 0.941 133 K CB -0.103 32.395 32.500 -0.002 0.000 0.719 133 K HN 0.197 nan 8.250 nan 0.000 0.440 134 T N 0.346 114.824 114.554 -0.126 0.000 2.746 134 T HA -0.102 4.298 4.350 0.082 0.000 0.267 134 T C 0.789 175.187 174.700 -0.503 0.000 1.039 134 T CA 1.291 63.172 62.100 -0.365 0.000 1.142 134 T CB -0.150 68.387 68.868 -0.553 0.000 0.866 134 T HN 0.170 nan 8.240 nan 0.000 0.444 135 F N 0.953 120.935 119.950 0.053 0.000 2.647 135 F HA 0.404 4.981 4.527 0.084 0.000 0.300 135 F C 0.696 176.540 175.800 0.072 0.000 1.106 135 F CA -0.835 57.208 58.000 0.070 0.000 1.313 135 F CB -0.306 38.758 39.000 0.105 0.000 1.007 135 F HN -0.089 nan 8.300 nan 0.000 0.536 136 K N 1.129 121.618 120.400 0.150 0.000 3.311 136 K HA -0.218 4.152 4.320 0.082 0.000 0.270 136 K C -0.321 176.356 176.600 0.128 0.000 0.927 136 K CA 0.372 56.726 56.287 0.112 0.000 0.706 136 K CB -1.774 30.777 32.500 0.085 0.000 1.418 136 K HN 0.372 nan 8.250 nan 0.000 0.459 137 I N 2.347 123.011 120.570 0.156 0.000 2.337 137 I HA 0.148 4.367 4.170 0.082 0.000 0.291 137 I C -1.511 174.658 176.117 0.086 0.000 1.046 137 I CA -2.244 59.129 61.300 0.123 0.000 1.324 137 I CB 0.558 38.660 38.000 0.170 0.000 1.409 137 I HN -0.053 nan 8.210 nan 0.000 0.494 138 P HA 0.012 nan 4.420 nan 0.000 0.271 138 P C 1.065 178.391 177.300 0.044 0.000 1.216 138 P CA -0.222 62.904 63.100 0.044 0.000 0.776 138 P CB 1.065 32.782 31.700 0.028 0.000 0.881 139 V N 1.538 121.485 119.914 0.054 0.000 2.287 139 V HA -0.266 3.903 4.120 0.082 0.000 0.248 139 V C 2.072 178.183 176.094 0.027 0.000 1.053 139 V CA 2.360 64.698 62.300 0.064 0.000 1.027 139 V CB -1.644 30.225 31.823 0.076 0.000 0.646 139 V HN 0.531 nan 8.190 nan 0.000 0.447 140 D N 0.523 120.931 120.400 0.014 0.000 2.178 140 D HA -0.185 4.505 4.640 0.082 0.000 0.201 140 D C 1.924 178.225 176.300 0.002 0.000 0.980 140 D CA 1.980 55.980 54.000 -0.000 0.000 0.842 140 D CB -0.794 40.007 40.800 0.001 0.000 0.948 140 D HN 0.505 nan 8.370 nan 0.000 0.472 141 T N 0.978 115.536 114.554 0.006 0.000 2.821 141 T HA -0.078 4.321 4.350 0.082 0.000 0.267 141 T C 1.920 176.623 174.700 0.006 0.000 1.046 141 T CA 0.726 62.828 62.100 0.004 0.000 1.139 141 T CB -0.282 68.578 68.868 -0.012 0.000 0.871 141 T HN 0.063 nan 8.240 nan 0.000 0.454 142 L N 1.159 122.374 121.223 -0.013 0.000 2.017 142 L HA 0.068 4.458 4.340 0.082 0.000 0.208 142 L C 2.161 179.021 176.870 -0.017 0.000 1.073 142 L CA 1.551 56.365 54.840 -0.043 0.000 0.745 142 L CB -0.635 41.381 42.059 -0.071 0.000 0.894 142 L HN 0.240 nan 8.230 nan 0.000 0.432 143 I N -1.069 119.483 120.570 -0.029 0.000 2.179 143 I HA -0.307 3.912 4.170 0.082 0.000 0.242 143 I C 2.232 178.327 176.117 -0.036 0.000 1.088 143 I CA 1.693 62.958 61.300 -0.058 0.000 1.357 143 I CB -0.746 37.197 38.000 -0.096 0.000 1.051 143 I HN 0.295 nan 8.210 nan 0.000 0.409 144 T N 0.094 114.642 114.554 -0.009 0.000 2.684 144 T HA -0.276 4.124 4.350 0.082 0.000 0.267 144 T C 1.785 176.489 174.700 0.007 0.000 1.036 144 T CA 1.795 63.896 62.100 0.001 0.000 1.148 144 T CB -0.542 68.338 68.868 0.020 0.000 0.863 144 T HN 0.347 nan 8.240 nan 0.000 0.436 145 Y N 1.913 122.178 120.300 -0.059 0.000 2.097 145 Y HA -0.104 4.496 4.550 0.084 0.000 0.282 145 Y C 2.073 177.947 175.900 -0.042 0.000 1.152 145 Y CA 1.106 59.172 58.100 -0.056 0.000 1.136 145 Y CB -0.649 37.753 38.460 -0.097 0.000 0.975 145 Y HN 0.121 nan 8.280 nan 0.000 0.498 146 L N -0.550 120.592 121.223 -0.136 0.000 2.012 146 L HA -0.316 4.074 4.340 0.082 0.000 0.210 146 L C 2.543 179.303 176.870 -0.182 0.000 1.073 146 L CA 2.018 56.748 54.840 -0.184 0.000 0.748 146 L CB -0.628 41.379 42.059 -0.087 0.000 0.891 146 L HN 0.350 nan 8.230 nan 0.000 0.431 147 M N -1.099 118.427 119.600 -0.123 0.000 2.175 147 M HA -0.156 4.373 4.480 0.082 0.000 0.264 147 M C 2.249 178.505 176.300 -0.073 0.000 1.063 147 M CA 1.781 57.033 55.300 -0.080 0.000 1.119 147 M CB -0.598 31.971 32.600 -0.053 0.000 1.377 147 M HN 0.227 nan 8.290 nan 0.000 0.415 148 T N 1.199 115.682 114.554 -0.119 0.000 2.737 148 T HA -0.127 4.272 4.350 0.082 0.000 0.265 148 T C 1.709 176.371 174.700 -0.063 0.000 1.038 148 T CA 1.222 63.283 62.100 -0.064 0.000 1.144 148 T CB -0.345 68.451 68.868 -0.120 0.000 0.866 148 T HN 0.254 nan 8.240 nan 0.000 0.434 149 L N 1.430 122.452 121.223 -0.334 0.000 2.012 149 L HA -0.055 4.334 4.340 0.082 0.000 0.210 149 L C 2.440 179.336 176.870 0.043 0.000 1.073 149 L CA 2.014 56.693 54.840 -0.269 0.000 0.748 149 L CB -0.690 41.088 42.059 -0.468 0.000 0.891 149 L HN 0.267 nan 8.230 nan 0.000 0.431 150 E N -0.817 119.401 120.200 0.030 0.000 2.085 150 E HA -0.265 4.134 4.350 0.082 0.000 0.194 150 E C 1.748 178.439 176.600 0.153 0.000 0.994 150 E CA 1.471 57.941 56.400 0.116 0.000 0.801 150 E CB -0.090 29.606 29.700 -0.006 0.000 0.743 150 E HN 0.542 nan 8.360 nan 0.000 0.453 151 D N -0.452 120.002 120.400 0.090 0.000 2.221 151 D HA -0.150 4.539 4.640 0.082 0.000 0.204 151 D C 1.106 177.402 176.300 -0.006 0.000 0.982 151 D CA 1.067 55.090 54.000 0.038 0.000 0.857 151 D CB -0.181 40.626 40.800 0.012 0.000 0.934 151 D HN 0.372 nan 8.370 nan 0.000 0.475 152 H N -1.869 117.213 119.070 0.020 0.000 2.539 152 H HA 0.137 4.724 4.556 0.052 0.000 0.267 152 H C -0.324 175.005 175.328 0.002 0.000 0.982 152 H CA -0.011 56.036 56.048 -0.001 0.000 1.146 152 H CB -0.119 29.595 29.762 -0.081 0.000 1.382 152 H HN 0.115 nan 8.280 nan 0.000 0.577 153 Y N 0.514 120.892 120.300 0.131 0.000 2.310 153 Y HA 0.153 4.762 4.550 0.098 0.000 0.326 153 Y C 0.558 176.588 175.900 0.217 0.000 1.151 153 Y CA -0.534 57.631 58.100 0.108 0.000 1.195 153 Y CB 0.614 39.081 38.460 0.012 0.000 1.210 153 Y HN 0.238 nan 8.280 nan 0.000 0.483 154 H N 1.929 121.087 119.070 0.147 0.000 2.742 154 H HA 0.233 4.834 4.556 0.075 0.000 0.302 154 H C 0.373 175.754 175.328 0.087 0.000 1.069 154 H CA -0.089 56.014 56.048 0.090 0.000 1.446 154 H CB 1.272 31.084 29.762 0.085 0.000 1.462 154 H HN 0.937 nan 8.280 nan 0.000 0.499 155 A N 3.227 126.140 122.820 0.155 0.000 2.168 155 A HA -0.144 4.226 4.320 0.082 0.000 0.215 155 A C 1.579 179.213 177.584 0.083 0.000 1.152 155 A CA 1.149 53.242 52.037 0.092 0.000 0.716 155 A CB -0.098 18.928 19.000 0.043 0.000 0.794 155 A HN 0.848 nan 8.150 nan 0.000 0.465 156 D N -0.892 119.571 120.400 0.105 0.000 2.369 156 D HA 0.094 4.784 4.640 0.082 0.000 0.211 156 D C -0.130 176.232 176.300 0.105 0.000 1.077 156 D CA 0.031 54.081 54.000 0.085 0.000 0.842 156 D CB -0.062 40.778 40.800 0.065 0.000 0.947 156 D HN 0.104 nan 8.370 nan 0.000 0.509 157 V N 1.732 121.729 119.914 0.138 0.000 2.364 157 V HA 0.354 4.524 4.120 0.082 0.000 0.272 157 V C 1.540 177.694 176.094 0.101 0.000 1.036 157 V CA -0.228 62.149 62.300 0.128 0.000 0.880 157 V CB 1.027 32.943 31.823 0.154 0.000 0.991 157 V HN 0.211 nan 8.190 nan 0.000 0.460 158 A N 4.283 127.153 122.820 0.084 0.000 1.978 158 A HA -0.186 4.183 4.320 0.082 0.000 0.220 158 A C 1.738 179.394 177.584 0.121 0.000 1.170 158 A CA 2.015 54.098 52.037 0.077 0.000 0.636 158 A CB -0.277 18.751 19.000 0.047 0.000 0.810 158 A HN 0.913 nan 8.150 nan 0.000 0.448 159 Y N -1.243 119.026 120.300 -0.051 0.000 2.583 159 Y HA 0.218 4.816 4.550 0.081 0.000 0.270 159 Y C 0.715 176.463 175.900 -0.254 0.000 1.113 159 Y CA 0.337 58.351 58.100 -0.142 0.000 1.307 159 Y CB 0.119 38.338 38.460 -0.401 0.000 1.369 159 Y HN 0.345 nan 8.280 nan 0.000 0.506 160 H N 2.188 121.125 119.070 -0.222 0.000 3.680 160 H HA 0.174 4.780 4.556 0.084 0.000 0.204 160 H C -0.673 174.623 175.328 -0.053 0.000 1.738 160 H CA 0.098 55.950 56.048 -0.325 0.000 1.409 160 H CB -1.211 28.187 29.762 -0.607 0.000 1.730 160 H HN 0.388 nan 8.280 nan 0.000 0.684 161 N N -0.774 117.931 118.700 0.008 0.000 3.002 161 N HA 0.040 4.829 4.740 0.082 0.000 0.331 161 N C 1.075 176.435 175.510 -0.250 0.000 1.384 161 N CA -0.955 52.138 53.050 0.071 0.000 0.780 161 N CB 0.353 38.873 38.487 0.054 0.000 1.492 161 N HN 0.120 nan 8.380 nan 0.000 0.608 162 N N 0.047 118.576 118.700 -0.285 0.000 2.364 162 N HA -0.129 4.660 4.740 0.082 0.000 0.183 162 N C 1.074 176.355 175.510 -0.382 0.000 1.022 162 N CA 1.109 53.839 53.050 -0.535 0.000 0.883 162 N CB -0.410 37.939 38.487 -0.230 0.000 0.965 162 N HN 0.668 nan 8.380 nan 0.000 0.438 163 I N 0.167 120.608 120.570 -0.214 0.000 2.406 163 I HA -0.167 4.052 4.170 0.082 0.000 0.249 163 I C 2.556 178.621 176.117 -0.086 0.000 1.122 163 I CA 1.019 62.224 61.300 -0.160 0.000 1.431 163 I CB -0.443 37.465 38.000 -0.154 0.000 1.087 163 I HN 0.164 nan 8.210 nan 0.000 0.424 164 H N 1.656 120.591 119.070 -0.225 0.000 2.357 164 H HA -0.040 4.564 4.556 0.080 0.000 0.301 164 H C 2.192 177.290 175.328 -0.383 0.000 1.082 164 H CA 1.657 57.425 56.048 -0.466 0.000 1.342 164 H CB -0.019 29.320 29.762 -0.706 0.000 1.389 164 H HN 0.221 nan 8.280 nan 0.000 0.511 165 A N 1.114 123.614 122.820 -0.534 0.000 1.883 165 A HA -0.129 4.240 4.320 0.082 0.000 0.217 165 A C 2.643 179.993 177.584 -0.389 0.000 1.186 165 A CA 2.087 53.802 52.037 -0.535 0.000 0.624 165 A CB -1.475 16.942 19.000 -0.972 0.000 0.822 165 A HN 0.650 nan 8.150 nan 0.000 0.444 166 A N -0.295 122.313 122.820 -0.353 0.000 1.902 166 A HA -0.175 4.194 4.320 0.082 0.000 0.217 166 A C 1.871 179.308 177.584 -0.245 0.000 1.181 166 A CA 2.152 54.039 52.037 -0.250 0.000 0.623 166 A CB -0.694 18.176 19.000 -0.217 0.000 0.818 166 A HN 0.536 nan 8.150 nan 0.000 0.443 167 D N -0.281 119.946 120.400 -0.289 0.000 2.092 167 D HA -0.135 4.554 4.640 0.082 0.000 0.193 167 D C 1.835 177.918 176.300 -0.362 0.000 0.994 167 D CA 1.743 55.559 54.000 -0.307 0.000 0.828 167 D CB -0.214 40.380 40.800 -0.345 0.000 0.963 167 D HN 0.132 nan 8.370 nan 0.000 0.450 168 V N -0.110 119.528 119.914 -0.460 0.000 2.392 168 V HA -0.206 3.963 4.120 0.082 0.000 0.249 168 V C 2.638 178.582 176.094 -0.251 0.000 1.059 168 V CA 1.225 63.277 62.300 -0.412 0.000 1.051 168 V CB -0.373 31.106 31.823 -0.574 0.000 0.658 168 V HN 0.145 nan 8.190 nan 0.000 0.455 169 V N -0.369 119.426 119.914 -0.199 0.000 2.307 169 V HA -0.272 3.897 4.120 0.082 0.000 0.245 169 V C 2.523 178.595 176.094 -0.037 0.000 1.045 169 V CA 2.226 64.471 62.300 -0.091 0.000 1.024 169 V CB -0.602 31.183 31.823 -0.064 0.000 0.651 169 V HN 0.547 nan 8.190 nan 0.000 0.449 170 Q N -0.180 119.575 119.800 -0.076 0.000 2.167 170 Q HA -0.163 4.227 4.340 0.082 0.000 0.202 170 Q C 2.342 178.348 176.000 0.011 0.000 0.970 170 Q CA 2.013 57.806 55.803 -0.016 0.000 0.855 170 Q CB -0.082 28.606 28.738 -0.084 0.000 0.911 170 Q HN 0.657 nan 8.270 nan 0.000 0.438 171 S N -0.184 115.451 115.700 -0.108 0.000 2.371 171 S HA -0.073 4.447 4.470 0.082 0.000 0.224 171 S C 1.950 176.637 174.600 0.144 0.000 1.029 171 S CA 1.450 59.609 58.200 -0.067 0.000 0.978 171 S CB -0.276 62.766 63.200 -0.263 0.000 0.833 171 S HN 0.437 nan 8.310 nan 0.000 0.466 172 T N 0.834 115.410 114.554 0.037 0.000 2.788 172 T HA -0.152 4.248 4.350 0.082 0.000 0.268 172 T C 1.726 176.480 174.700 0.090 0.000 1.044 172 T CA 1.758 63.873 62.100 0.026 0.000 1.139 172 T CB -0.434 68.416 68.868 -0.031 0.000 0.867 172 T HN 0.594 nan 8.240 nan 0.000 0.454 173 H N 0.897 119.985 119.070 0.030 0.000 2.387 173 H HA -0.011 4.595 4.556 0.083 0.000 0.299 173 H C 1.942 177.326 175.328 0.092 0.000 1.090 173 H CA 1.362 57.438 56.048 0.048 0.000 1.332 173 H CB -0.547 29.236 29.762 0.034 0.000 1.386 173 H HN 0.150 nan 8.280 nan 0.000 0.516 174 V N 0.654 120.566 119.914 -0.003 0.000 2.307 174 V HA -0.213 3.957 4.120 0.082 0.000 0.245 174 V C 2.727 178.855 176.094 0.057 0.000 1.045 174 V CA 1.710 64.017 62.300 0.012 0.000 1.024 174 V CB -0.636 31.373 31.823 0.311 0.000 0.651 174 V HN 0.409 nan 8.190 nan 0.000 0.449 175 L N -0.610 120.698 121.223 0.141 0.000 2.079 175 L HA -0.214 4.176 4.340 0.082 0.000 0.210 175 L C 2.405 179.368 176.870 0.154 0.000 1.081 175 L CA 1.506 56.426 54.840 0.133 0.000 0.752 175 L CB -0.594 41.483 42.059 0.029 0.000 0.896 175 L HN 0.313 nan 8.230 nan 0.000 0.433 176 L N -0.827 120.449 121.223 0.088 0.000 2.201 176 L HA -0.149 4.241 4.340 0.082 0.000 0.212 176 L C 2.246 179.172 176.870 0.092 0.000 1.105 176 L CA 0.858 55.766 54.840 0.113 0.000 0.775 176 L CB -0.264 41.835 42.059 0.067 0.000 0.913 176 L HN 0.207 nan 8.230 nan 0.000 0.440 177 S N -1.922 113.779 115.700 0.001 0.000 2.593 177 S HA -0.023 4.496 4.470 0.082 0.000 0.217 177 S C 0.942 175.553 174.600 0.019 0.000 0.966 177 S CA -0.002 58.187 58.200 -0.017 0.000 0.914 177 S CB -0.181 62.950 63.200 -0.116 0.000 0.776 177 S HN 0.312 nan 8.310 nan 0.000 0.523 178 T N 3.487 118.077 114.554 0.060 0.000 2.934 178 T HA 0.065 4.465 4.350 0.082 0.000 0.306 178 T C -1.592 173.124 174.700 0.028 0.000 1.042 178 T CA -1.257 60.876 62.100 0.055 0.000 1.145 178 T CB 0.642 69.578 68.868 0.114 0.000 0.982 178 T HN 0.007 nan 8.240 nan 0.000 0.544 179 P HA -0.119 nan 4.420 nan 0.000 0.216 179 P C 1.228 178.514 177.300 -0.023 0.000 1.157 179 P CA 1.438 64.529 63.100 -0.014 0.000 0.880 179 P CB -0.033 31.652 31.700 -0.026 0.000 0.791 180 A N -1.357 121.441 122.820 -0.037 0.000 2.186 180 A HA -0.116 4.254 4.320 0.082 0.000 0.219 180 A C 1.755 179.300 177.584 -0.066 0.000 1.159 180 A CA 1.278 53.277 52.037 -0.063 0.000 0.680 180 A CB -1.331 17.611 19.000 -0.097 0.000 0.787 180 A HN 0.204 nan 8.150 nan 0.000 0.467 181 L N -0.830 120.379 121.223 -0.023 0.000 2.959 181 L HA 0.201 4.590 4.340 0.082 0.000 0.259 181 L C 0.550 177.417 176.870 -0.006 0.000 1.185 181 L CA -0.331 54.500 54.840 -0.016 0.000 0.998 181 L CB 0.134 42.261 42.059 0.114 0.000 1.337 181 L HN 0.369 nan 8.230 nan 0.000 0.555 182 E N 1.529 121.722 120.200 -0.011 0.000 2.417 182 E HA 0.124 4.523 4.350 0.082 0.000 0.261 182 E C 1.148 177.735 176.600 -0.022 0.000 1.000 182 E CA 0.759 57.158 56.400 -0.002 0.000 0.919 182 E CB 0.564 30.260 29.700 -0.007 0.000 0.955 182 E HN 0.318 nan 8.360 nan 0.000 0.455 183 A N 2.895 125.716 122.820 0.001 0.000 2.945 183 A HA -0.240 4.129 4.320 0.082 0.000 0.263 183 A C 1.161 178.713 177.584 -0.054 0.000 1.293 183 A CA 1.162 53.193 52.037 -0.009 0.000 0.944 183 A CB -2.071 16.920 19.000 -0.016 0.000 1.093 183 A HN 0.484 nan 8.150 nan 0.000 0.786 184 V N -1.885 117.957 119.914 -0.120 0.000 2.407 184 V HA 0.068 4.237 4.120 0.082 0.000 0.245 184 V C 1.174 177.041 176.094 -0.377 0.000 1.041 184 V CA 1.826 63.940 62.300 -0.310 0.000 1.040 184 V CB -0.420 31.088 31.823 -0.524 0.000 0.671 184 V HN 0.524 nan 8.190 nan 0.000 0.455 185 F N 0.787 120.753 119.950 0.026 0.000 2.422 185 F HA 0.475 5.053 4.527 0.084 0.000 0.333 185 F C 1.006 176.834 175.800 0.046 0.000 1.095 185 F CA -1.053 56.970 58.000 0.038 0.000 1.038 185 F CB 0.950 39.978 39.000 0.047 0.000 1.156 185 F HN -0.024 nan 8.300 nan 0.000 0.483 186 T N -2.007 112.710 114.554 0.271 0.000 2.754 186 T HA 0.100 4.500 4.350 0.082 0.000 0.286 186 T C 0.858 175.676 174.700 0.197 0.000 0.997 186 T CA -0.659 61.551 62.100 0.183 0.000 0.982 186 T CB 0.729 69.695 68.868 0.162 0.000 1.027 186 T HN 0.548 nan 8.240 nan 0.000 0.529 187 D N -0.236 120.273 120.400 0.182 0.000 2.178 187 D HA -0.065 4.625 4.640 0.082 0.000 0.202 187 D C 1.885 178.400 176.300 0.359 0.000 0.974 187 D CA 0.680 54.822 54.000 0.237 0.000 0.841 187 D CB -0.045 40.846 40.800 0.152 0.000 0.953 187 D HN 0.355 nan 8.370 nan 0.000 0.478 188 L N 1.383 122.818 121.223 0.353 0.000 2.156 188 L HA -0.095 4.294 4.340 0.082 0.000 0.208 188 L C 1.892 178.795 176.870 0.056 0.000 1.095 188 L CA 1.561 56.508 54.840 0.178 0.000 0.770 188 L CB -0.205 41.943 42.059 0.149 0.000 0.914 188 L HN -0.099 nan 8.230 nan 0.000 0.439 189 E N -0.681 119.584 120.200 0.108 0.000 2.112 189 E HA -0.139 4.261 4.350 0.082 0.000 0.190 189 E C 2.262 178.843 176.600 -0.032 0.000 0.979 189 E CA 1.198 57.628 56.400 0.051 0.000 0.814 189 E CB -0.074 29.714 29.700 0.147 0.000 0.762 189 E HN 0.510 nan 8.360 nan 0.000 0.460 190 I N 0.858 121.446 120.570 0.030 0.000 2.252 190 I HA -0.232 3.987 4.170 0.082 0.000 0.245 190 I C 2.397 178.511 176.117 -0.005 0.000 1.102 190 I CA 0.510 61.813 61.300 0.006 0.000 1.385 190 I CB -0.108 37.937 38.000 0.074 0.000 1.064 190 I HN 0.158 nan 8.210 nan 0.000 0.414 191 L N 1.319 122.542 121.223 -0.001 0.000 2.046 191 L HA -0.152 4.237 4.340 0.082 0.000 0.208 191 L C 2.529 179.424 176.870 0.041 0.000 1.077 191 L CA 2.166 56.977 54.840 -0.048 0.000 0.747 191 L CB -0.856 41.080 42.059 -0.204 0.000 0.896 191 L HN 0.177 nan 8.230 nan 0.000 0.432 192 A N -0.328 122.493 122.820 0.001 0.000 1.877 192 A HA -0.093 4.276 4.320 0.082 0.000 0.216 192 A C 2.468 180.106 177.584 0.090 0.000 1.186 192 A CA 1.967 54.039 52.037 0.058 0.000 0.620 192 A CB -1.266 17.741 19.000 0.012 0.000 0.822 192 A HN 0.599 nan 8.150 nan 0.000 0.443 193 A N -0.254 122.568 122.820 0.003 0.000 1.933 193 A HA -0.052 4.318 4.320 0.082 0.000 0.218 193 A C 2.130 179.726 177.584 0.020 0.000 1.175 193 A CA 1.531 53.549 52.037 -0.031 0.000 0.628 193 A CB -0.561 18.361 19.000 -0.130 0.000 0.814 193 A HN 0.511 nan 8.150 nan 0.000 0.444 194 I N -2.168 118.441 120.570 0.066 0.000 2.233 194 I HA -0.162 4.057 4.170 0.082 0.000 0.243 194 I C 2.340 178.572 176.117 0.191 0.000 1.093 194 I CA 1.330 62.699 61.300 0.114 0.000 1.380 194 I CB -0.376 37.698 38.000 0.123 0.000 1.067 194 I HN 0.409 nan 8.210 nan 0.000 0.413 195 F N 2.120 122.153 119.950 0.139 0.000 2.095 195 F HA -0.242 4.334 4.527 0.081 0.000 0.298 195 F C 2.498 178.356 175.800 0.097 0.000 1.104 195 F CA 1.409 59.517 58.000 0.181 0.000 1.232 195 F CB -0.444 38.699 39.000 0.238 0.000 0.987 195 F HN 0.006 nan 8.300 nan 0.000 0.475 196 A N -0.544 122.297 122.820 0.034 0.000 1.908 196 A HA -0.205 4.164 4.320 0.082 0.000 0.218 196 A C 2.377 179.913 177.584 -0.080 0.000 1.181 196 A CA 2.186 54.185 52.037 -0.064 0.000 0.627 196 A CB -1.316 17.706 19.000 0.036 0.000 0.818 196 A HN 0.449 nan 8.150 nan 0.000 0.445 197 S N -0.293 115.376 115.700 -0.052 0.000 2.382 197 S HA -0.019 4.501 4.470 0.082 0.000 0.228 197 S C 2.252 176.854 174.600 0.004 0.000 1.027 197 S CA 1.113 59.277 58.200 -0.060 0.000 0.991 197 S CB -0.418 62.728 63.200 -0.090 0.000 0.823 197 S HN 0.811 nan 8.310 nan 0.000 0.469 198 A N 1.590 124.371 122.820 -0.065 0.000 1.969 198 A HA 0.023 4.392 4.320 0.082 0.000 0.218 198 A C 2.026 179.582 177.584 -0.048 0.000 1.169 198 A CA 1.291 53.285 52.037 -0.071 0.000 0.635 198 A CB -0.639 18.327 19.000 -0.057 0.000 0.810 198 A HN 0.694 nan 8.150 nan 0.000 0.445 199 I N -3.522 116.928 120.570 -0.200 0.000 3.968 199 I HA 0.071 4.290 4.170 0.082 0.000 0.328 199 I C 1.930 177.966 176.117 -0.135 0.000 1.290 199 I CA 0.675 61.855 61.300 -0.199 0.000 1.163 199 I CB -0.536 37.198 38.000 -0.443 0.000 1.024 199 I HN 0.467 nan 8.210 nan 0.000 0.413 200 H N 1.155 120.159 119.070 -0.110 0.000 2.496 200 H HA -0.180 4.429 4.556 0.088 0.000 0.296 200 H C 0.028 175.219 175.328 -0.228 0.000 1.107 200 H CA 1.796 57.798 56.048 -0.076 0.000 1.263 200 H CB -0.217 29.526 29.762 -0.032 0.000 1.369 200 H HN 0.425 nan 8.280 nan 0.000 0.541 201 D N 0.952 120.779 120.400 -0.956 0.000 2.620 201 D HA 0.132 4.822 4.640 0.082 0.000 0.260 201 D C -0.199 175.538 176.300 -0.937 0.000 1.367 201 D CA -0.292 52.990 54.000 -1.197 0.000 0.805 201 D CB 0.756 41.249 40.800 -0.510 0.000 1.096 201 D HN 0.121 nan 8.370 nan 0.000 0.488 202 V N 1.415 120.779 119.914 -0.915 0.000 2.763 202 V HA 0.003 4.172 4.120 0.082 0.000 0.306 202 V C 0.709 176.487 176.094 -0.525 0.000 1.059 202 V CA 0.711 62.278 62.300 -1.221 0.000 1.138 202 V CB 0.863 32.216 31.823 -0.783 0.000 0.940 202 V HN 0.381 nan 8.190 nan 0.000 0.489 203 D N 3.064 123.165 120.400 -0.498 0.000 2.870 203 D HA -0.226 4.464 4.640 0.082 0.000 0.228 203 D C 0.086 176.255 176.300 -0.219 0.000 1.147 203 D CA 1.185 55.067 54.000 -0.198 0.000 0.757 203 D CB -1.515 39.261 40.800 -0.040 0.000 1.091 203 D HN 0.860 nan 8.370 nan 0.000 0.429 204 H N 0.017 118.886 119.070 -0.336 0.000 2.848 204 H HA 0.132 4.737 4.556 0.083 0.000 0.317 204 H C -1.337 173.755 175.328 -0.394 0.000 1.046 204 H CA -0.465 55.491 56.048 -0.154 0.000 1.470 204 H CB 1.341 31.045 29.762 -0.097 0.000 1.483 204 H HN 0.148 nan 8.280 nan 0.000 0.548 205 P HA 0.005 nan 4.420 nan 0.000 0.225 205 P C 0.667 178.025 177.300 0.095 0.000 1.156 205 P CA 1.589 64.690 63.100 0.001 0.000 0.787 205 P CB 0.674 32.365 31.700 -0.015 0.000 0.802 206 G N -0.709 108.237 108.800 0.243 0.000 2.163 206 G HA2 -0.123 3.887 3.960 0.082 0.000 0.213 206 G HA3 -0.123 3.887 3.960 0.082 0.000 0.213 206 G C -0.017 174.915 174.900 0.053 0.000 0.991 206 G CA -0.033 45.160 45.100 0.154 0.000 0.653 206 G HN 0.580 nan 8.290 nan 0.000 0.518 207 V N -1.441 118.472 119.914 -0.002 0.000 2.962 207 V HA 0.947 5.116 4.120 0.082 0.000 0.313 207 V C 0.578 176.669 176.094 -0.006 0.000 1.099 207 V CA -0.109 62.115 62.300 -0.127 0.000 0.971 207 V CB 1.476 32.959 31.823 -0.567 0.000 1.028 207 V HN 1.354 nan 8.190 nan 0.000 0.430 208 S N 1.979 117.715 115.700 0.060 0.000 2.596 208 S HA 0.225 4.744 4.470 0.082 0.000 0.260 208 S C 0.820 175.473 174.600 0.089 0.000 1.336 208 S CA -0.026 58.231 58.200 0.096 0.000 0.993 208 S CB 0.219 63.484 63.200 0.109 0.000 0.923 208 S HN 0.829 nan 8.310 nan 0.000 0.567 209 N N 0.699 119.438 118.700 0.065 0.000 2.120 209 N HA -0.155 4.635 4.740 0.082 0.000 0.188 209 N C 1.791 177.353 175.510 0.087 0.000 1.024 209 N CA 1.453 54.535 53.050 0.053 0.000 0.852 209 N CB -0.701 37.809 38.487 0.038 0.000 1.003 209 N HN 0.737 nan 8.380 nan 0.000 0.424 210 Q N 0.553 120.408 119.800 0.092 0.000 2.077 210 Q HA -0.133 4.257 4.340 0.082 0.000 0.206 210 Q C 1.849 177.916 176.000 0.111 0.000 0.989 210 Q CA 1.404 57.256 55.803 0.081 0.000 0.853 210 Q CB -0.630 28.149 28.738 0.068 0.000 0.907 210 Q HN 0.374 nan 8.270 nan 0.000 0.418 211 F N -0.201 119.752 119.950 0.005 0.000 2.134 211 F HA -0.118 4.456 4.527 0.079 0.000 0.299 211 F C 1.551 177.353 175.800 0.003 0.000 1.097 211 F CA 1.293 59.298 58.000 0.009 0.000 1.264 211 F CB -0.177 38.837 39.000 0.022 0.000 1.001 211 F HN 0.115 nan 8.300 nan 0.000 0.479 212 L N -0.339 121.084 121.223 0.335 0.000 2.141 212 L HA -0.187 4.202 4.340 0.082 0.000 0.209 212 L C 2.369 179.274 176.870 0.058 0.000 1.094 212 L CA 1.042 56.002 54.840 0.200 0.000 0.763 212 L CB -0.558 41.573 42.059 0.121 0.000 0.908 212 L HN 0.199 nan 8.230 nan 0.000 0.437 213 I N -0.200 120.392 120.570 0.037 0.000 2.333 213 I HA -0.183 4.036 4.170 0.082 0.000 0.246 213 I C 1.322 177.415 176.117 -0.040 0.000 1.106 213 I CA 0.803 62.104 61.300 0.003 0.000 1.411 213 I CB -0.217 37.791 38.000 0.013 0.000 1.082 213 I HN 0.264 nan 8.210 nan 0.000 0.420 214 N N 0.556 119.209 118.700 -0.078 0.000 2.485 214 N HA -0.044 4.745 4.740 0.082 0.000 0.199 214 N C 1.093 176.490 175.510 -0.188 0.000 1.236 214 N CA 0.955 53.929 53.050 -0.126 0.000 0.852 214 N CB -0.204 38.197 38.487 -0.143 0.000 1.018 214 N HN 0.476 nan 8.380 nan 0.000 0.457 215 T N -4.828 109.625 114.554 -0.168 0.000 3.087 215 T HA 0.143 4.543 4.350 0.082 0.000 0.283 215 T C 0.285 174.938 174.700 -0.078 0.000 0.956 215 T CA -0.395 61.608 62.100 -0.161 0.000 0.894 215 T CB 0.223 68.960 68.868 -0.218 0.000 1.160 215 T HN -0.018 nan 8.240 nan 0.000 0.532 216 N N 2.442 121.108 118.700 -0.056 0.000 2.754 216 N HA -0.147 4.643 4.740 0.082 0.000 0.248 216 N C -0.036 175.459 175.510 -0.025 0.000 1.093 216 N CA 1.037 54.066 53.050 -0.035 0.000 0.699 216 N CB -1.656 36.810 38.487 -0.035 0.000 1.016 216 N HN 0.919 nan 8.380 nan 0.000 0.552 217 S N -0.494 115.198 115.700 -0.013 0.000 2.568 217 S HA 0.033 4.552 4.470 0.082 0.000 0.282 217 S C 1.359 175.946 174.600 -0.022 0.000 1.338 217 S CA -0.024 58.175 58.200 -0.001 0.000 1.045 217 S CB 1.950 65.169 63.200 0.033 0.000 0.873 217 S HN 0.405 nan 8.310 nan 0.000 0.516 218 E N 0.793 120.974 120.200 -0.031 0.000 2.187 218 E HA -0.230 4.169 4.350 0.082 0.000 0.199 218 E C 1.548 178.095 176.600 -0.088 0.000 1.004 218 E CA 1.137 57.503 56.400 -0.057 0.000 0.813 218 E CB -0.136 29.532 29.700 -0.054 0.000 0.736 218 E HN 0.692 nan 8.360 nan 0.000 0.468 219 L N 0.893 122.067 121.223 -0.082 0.000 2.005 219 L HA -0.035 4.355 4.340 0.082 0.000 0.207 219 L C 2.368 179.228 176.870 -0.017 0.000 1.072 219 L CA 2.179 56.964 54.840 -0.092 0.000 0.744 219 L CB -0.951 41.040 42.059 -0.115 0.000 0.895 219 L HN 0.195 nan 8.230 nan 0.000 0.433 220 A N -1.280 121.541 122.820 0.001 0.000 2.186 220 A HA -0.117 4.252 4.320 0.082 0.000 0.219 220 A C 2.115 179.703 177.584 0.006 0.000 1.159 220 A CA 1.627 53.679 52.037 0.026 0.000 0.680 220 A CB -0.663 18.348 19.000 0.018 0.000 0.787 220 A HN 0.525 nan 8.150 nan 0.000 0.467 221 L N -2.587 118.614 121.223 -0.037 0.000 2.357 221 L HA 0.096 4.485 4.340 0.082 0.000 0.211 221 L C 2.453 179.260 176.870 -0.106 0.000 1.075 221 L CA 0.773 55.581 54.840 -0.054 0.000 0.830 221 L CB -0.308 41.718 42.059 -0.055 0.000 0.996 221 L HN 0.416 nan 8.230 nan 0.000 0.467 222 M N -0.203 119.274 119.600 -0.205 0.000 2.229 222 M HA -0.134 4.395 4.480 0.082 0.000 0.264 222 M C 0.726 176.739 176.300 -0.478 0.000 1.063 222 M CA 1.868 56.931 55.300 -0.395 0.000 1.114 222 M CB -0.119 32.115 32.600 -0.611 0.000 1.387 222 M HN 0.087 nan 8.290 nan 0.000 0.420 223 Y N 0.955 121.242 120.300 -0.021 0.000 2.801 223 Y HA 0.365 4.959 4.550 0.073 0.000 0.318 223 Y C 0.222 176.118 175.900 -0.007 0.000 1.073 223 Y CA -1.169 56.925 58.100 -0.010 0.000 1.360 223 Y CB -1.237 37.215 38.460 -0.013 0.000 1.220 223 Y HN 0.247 nan 8.280 nan 0.000 0.536 224 N N 1.839 120.583 118.700 0.073 0.000 2.712 224 N HA -0.289 4.501 4.740 0.082 0.000 0.263 224 N C -0.153 175.392 175.510 0.059 0.000 0.954 224 N CA 1.552 54.632 53.050 0.049 0.000 0.812 224 N CB -0.706 37.808 38.487 0.044 0.000 0.912 224 N HN 0.608 nan 8.380 nan 0.000 0.551 225 D N -2.514 117.923 120.400 0.063 0.000 3.068 225 D HA -0.177 4.512 4.640 0.082 0.000 0.219 225 D C -0.753 175.580 176.300 0.054 0.000 1.175 225 D CA 1.378 55.409 54.000 0.052 0.000 0.942 225 D CB -1.095 39.724 40.800 0.031 0.000 1.127 225 D HN 0.423 nan 8.370 nan 0.000 0.404 226 S N 0.026 115.768 115.700 0.069 0.000 2.420 226 S HA 0.342 4.862 4.470 0.082 0.000 0.313 226 S C 0.421 175.041 174.600 0.033 0.000 1.079 226 S CA -0.361 57.869 58.200 0.051 0.000 1.104 226 S CB 1.921 65.153 63.200 0.052 0.000 0.969 226 S HN 0.185 nan 8.310 nan 0.000 0.471 227 S N 1.521 117.231 115.700 0.016 0.000 3.550 227 S HA -0.137 4.383 4.470 0.082 0.000 0.372 227 S C 1.388 175.943 174.600 -0.075 0.000 0.966 227 S CA 0.350 58.540 58.200 -0.016 0.000 1.229 227 S CB -1.719 61.469 63.200 -0.020 0.000 0.917 227 S HN 0.621 nan 8.310 nan 0.000 0.496 228 V N 1.070 120.964 119.914 -0.033 0.000 2.214 228 V HA -0.297 3.872 4.120 0.082 0.000 0.247 228 V C 2.327 178.322 176.094 -0.166 0.000 1.051 228 V CA 2.568 64.851 62.300 -0.029 0.000 1.003 228 V CB -0.646 31.192 31.823 0.024 0.000 0.635 228 V HN 0.702 nan 8.190 nan 0.000 0.447 229 L N -0.439 120.664 121.223 -0.201 0.000 2.013 229 L HA -0.249 4.141 4.340 0.082 0.000 0.212 229 L C 2.677 179.164 176.870 -0.638 0.000 1.073 229 L CA 1.826 56.397 54.840 -0.448 0.000 0.753 229 L CB -0.736 41.090 42.059 -0.388 0.000 0.890 229 L HN 0.366 nan 8.230 nan 0.000 0.432 230 E N -0.067 119.985 120.200 -0.246 0.000 2.110 230 E HA -0.173 4.227 4.350 0.082 0.000 0.193 230 E C 1.988 178.495 176.600 -0.155 0.000 0.988 230 E CA 0.952 57.314 56.400 -0.064 0.000 0.804 230 E CB -0.257 29.466 29.700 0.039 0.000 0.745 230 E HN 0.389 nan 8.360 nan 0.000 0.458 231 N N -0.234 118.263 118.700 -0.338 0.000 2.216 231 N HA -0.152 4.637 4.740 0.082 0.000 0.183 231 N C 1.722 176.950 175.510 -0.470 0.000 1.017 231 N CA 1.007 53.732 53.050 -0.542 0.000 0.861 231 N CB -0.147 37.617 38.487 -1.205 0.000 0.986 231 N HN 0.242 nan 8.380 nan 0.000 0.428 232 H N 1.013 119.762 119.070 -0.536 0.000 2.357 232 H HA -0.024 4.560 4.556 0.046 0.000 0.301 232 H C 1.761 177.025 175.328 -0.107 0.000 1.082 232 H CA 1.619 57.544 56.048 -0.205 0.000 1.342 232 H CB -0.151 29.512 29.762 -0.165 0.000 1.389 232 H HN 0.260 nan 8.280 nan 0.000 0.511 233 H N -0.016 118.968 119.070 -0.143 0.000 2.352 233 H HA -0.101 4.501 4.556 0.076 0.000 0.299 233 H C 2.605 177.847 175.328 -0.144 0.000 1.097 233 H CA 1.453 57.373 56.048 -0.215 0.000 1.311 233 H CB -0.511 29.171 29.762 -0.133 0.000 1.377 233 H HN 0.342 nan 8.280 nan 0.000 0.504 234 L N 0.059 121.332 121.223 0.083 0.000 2.027 234 L HA -0.132 4.258 4.340 0.082 0.000 0.206 234 L C 2.883 179.924 176.870 0.285 0.000 1.074 234 L CA 1.033 55.971 54.840 0.162 0.000 0.745 234 L CB -0.504 41.698 42.059 0.239 0.000 0.898 234 L HN 0.220 nan 8.230 nan 0.000 0.433 235 A N -0.417 122.533 122.820 0.217 0.000 1.877 235 A HA -0.172 4.197 4.320 0.082 0.000 0.216 235 A C 2.330 180.031 177.584 0.196 0.000 1.186 235 A CA 1.978 54.174 52.037 0.266 0.000 0.620 235 A CB -0.945 18.235 19.000 0.300 0.000 0.822 235 A HN 0.184 nan 8.150 nan 0.000 0.443 236 V N -0.003 119.930 119.914 0.031 0.000 2.295 236 V HA -0.196 3.974 4.120 0.082 0.000 0.246 236 V C 2.845 178.932 176.094 -0.012 0.000 1.049 236 V CA 2.013 64.283 62.300 -0.049 0.000 1.024 236 V CB -1.541 30.136 31.823 -0.244 0.000 0.648 236 V HN 0.635 nan 8.190 nan 0.000 0.447 237 G N -0.697 108.086 108.800 -0.029 0.000 2.476 237 G HA2 -0.276 3.733 3.960 0.082 0.000 0.218 237 G HA3 -0.276 3.733 3.960 0.082 0.000 0.218 237 G C 1.455 176.460 174.900 0.175 0.000 1.164 237 G CA 1.068 46.158 45.100 -0.017 0.000 0.768 237 G HN 0.461 nan 8.290 nan 0.000 0.560 238 F N 0.880 120.985 119.950 0.259 0.000 2.259 238 F HA 0.134 4.707 4.527 0.078 0.000 0.298 238 F C 2.495 178.402 175.800 0.178 0.000 1.088 238 F CA 1.300 59.456 58.000 0.260 0.000 1.358 238 F CB -0.118 38.996 39.000 0.190 0.000 1.040 238 F HN 0.051 nan 8.300 nan 0.000 0.505 239 K N 1.033 121.620 120.400 0.312 0.000 2.097 239 K HA -0.092 4.277 4.320 0.082 0.000 0.206 239 K C 1.797 178.482 176.600 0.143 0.000 1.049 239 K CA 1.384 57.784 56.287 0.188 0.000 0.933 239 K CB -0.672 31.907 32.500 0.131 0.000 0.717 239 K HN 0.266 nan 8.250 nan 0.000 0.442 240 L N 0.452 121.753 121.223 0.130 0.000 2.265 240 L HA -0.091 4.299 4.340 0.082 0.000 0.215 240 L C 1.951 178.976 176.870 0.259 0.000 1.117 240 L CA 0.561 55.463 54.840 0.103 0.000 0.782 240 L CB -0.368 41.677 42.059 -0.024 0.000 0.914 240 L HN 0.159 nan 8.230 nan 0.000 0.441 241 L N -0.589 120.811 121.223 0.295 0.000 2.353 241 L HA -0.204 4.186 4.340 0.082 0.000 0.220 241 L C 2.107 179.045 176.870 0.114 0.000 1.133 241 L CA 0.958 55.892 54.840 0.157 0.000 0.798 241 L CB -0.303 41.803 42.059 0.079 0.000 0.922 241 L HN 0.387 nan 8.230 nan 0.000 0.445 242 Q N -0.691 119.180 119.800 0.119 0.000 2.360 242 Q HA 0.063 4.453 4.340 0.082 0.000 0.202 242 Q C 0.234 176.277 176.000 0.070 0.000 0.915 242 Q CA -0.016 55.837 55.803 0.084 0.000 0.943 242 Q CB 0.408 29.194 28.738 0.080 0.000 1.064 242 Q HN 0.503 nan 8.270 nan 0.000 0.511 243 E N 1.109 121.357 120.200 0.079 0.000 2.369 243 E HA 0.030 4.430 4.350 0.082 0.000 0.255 243 E C -0.329 176.306 176.600 0.058 0.000 1.172 243 E CA -0.417 56.021 56.400 0.063 0.000 0.932 243 E CB 0.542 30.277 29.700 0.058 0.000 1.040 243 E HN -0.044 nan 8.360 nan 0.000 0.454 244 E N 1.645 121.872 120.200 0.046 0.000 2.585 244 E HA -0.194 4.205 4.350 0.082 0.000 0.252 244 E C -0.135 176.488 176.600 0.038 0.000 0.981 244 E CA 0.799 57.222 56.400 0.037 0.000 0.943 244 E CB -0.392 29.326 29.700 0.030 0.000 0.923 244 E HN 0.623 nan 8.360 nan 0.000 0.486 245 N N 2.941 121.660 118.700 0.032 0.000 2.721 245 N HA -0.277 4.512 4.740 0.082 0.000 0.249 245 N C -0.472 175.061 175.510 0.039 0.000 1.072 245 N CA 0.492 53.558 53.050 0.027 0.000 0.710 245 N CB -1.105 37.395 38.487 0.021 0.000 0.993 245 N HN 0.500 nan 8.380 nan 0.000 0.547 246 C N -0.581 118.752 119.300 0.056 0.000 3.183 246 C HA 0.146 4.656 4.460 0.082 0.000 0.285 246 C C 0.729 175.714 174.990 -0.009 0.000 1.313 246 C CA -0.351 58.733 59.018 0.111 0.000 1.711 246 C CB -0.468 27.401 27.740 0.216 0.000 2.135 246 C HN 0.434 nan 8.230 nan 0.000 0.651 247 D N 2.115 122.484 120.400 -0.052 0.000 2.551 247 D HA 0.108 4.797 4.640 0.082 0.000 0.223 247 D C 1.416 177.578 176.300 -0.229 0.000 1.144 247 D CA -0.178 53.743 54.000 -0.132 0.000 1.025 247 D CB -0.262 40.518 40.800 -0.034 0.000 1.085 247 D HN 0.603 nan 8.370 nan 0.000 0.506 248 I N -1.621 118.656 120.570 -0.488 0.000 2.850 248 I HA -0.103 4.117 4.170 0.082 0.000 0.266 248 I C 0.426 176.259 176.117 -0.474 0.000 1.257 248 I CA 0.799 61.786 61.300 -0.521 0.000 1.465 248 I CB -0.379 37.181 38.000 -0.732 0.000 1.091 248 I HN 0.010 nan 8.210 nan 0.000 0.467 249 F N 2.062 121.906 119.950 -0.177 0.000 2.641 249 F HA 0.175 4.750 4.527 0.081 0.000 0.302 249 F C 2.321 178.079 175.800 -0.070 0.000 1.098 249 F CA -0.501 57.410 58.000 -0.147 0.000 1.318 249 F CB -0.673 38.198 39.000 -0.214 0.000 1.035 249 F HN 0.234 nan 8.300 nan 0.000 0.551 250 Q N -0.138 119.706 119.800 0.073 0.000 2.234 250 Q HA -0.187 4.202 4.340 0.082 0.000 0.206 250 Q C 0.762 176.806 176.000 0.073 0.000 0.980 250 Q CA 1.706 57.545 55.803 0.061 0.000 0.869 250 Q CB -0.363 28.392 28.738 0.029 0.000 0.912 250 Q HN 0.243 nan 8.270 nan 0.000 0.436 251 N N 0.289 119.046 118.700 0.096 0.000 2.280 251 N HA 0.217 5.006 4.740 0.082 0.000 0.192 251 N C -0.181 175.403 175.510 0.123 0.000 1.109 251 N CA 0.116 53.225 53.050 0.100 0.000 0.855 251 N CB 0.495 39.042 38.487 0.101 0.000 0.974 251 N HN 0.251 nan 8.380 nan 0.000 0.482 252 L N 1.196 122.500 121.223 0.134 0.000 2.418 252 L HA 0.208 4.598 4.340 0.082 0.000 0.265 252 L C 1.359 178.270 176.870 0.068 0.000 1.143 252 L CA -0.423 54.492 54.840 0.126 0.000 0.809 252 L CB 0.570 42.667 42.059 0.063 0.000 1.124 252 L HN 0.052 nan 8.230 nan 0.000 0.456 253 T N -1.521 113.070 114.554 0.060 0.000 2.726 253 T HA 0.043 4.443 4.350 0.082 0.000 0.294 253 T C 0.945 175.648 174.700 0.006 0.000 1.013 253 T CA -0.511 61.608 62.100 0.032 0.000 0.996 253 T CB 1.141 70.028 68.868 0.032 0.000 1.016 253 T HN 0.587 nan 8.240 nan 0.000 0.529 254 K N 0.728 121.126 120.400 -0.002 0.000 2.057 254 K HA -0.057 4.313 4.320 0.082 0.000 0.207 254 K C 2.217 178.798 176.600 -0.032 0.000 1.049 254 K CA 1.708 57.983 56.287 -0.019 0.000 0.931 254 K CB -0.471 32.020 32.500 -0.016 0.000 0.714 254 K HN 0.688 nan 8.250 nan 0.000 0.440 255 K N 0.101 120.489 120.400 -0.021 0.000 2.026 255 K HA -0.157 4.213 4.320 0.082 0.000 0.208 255 K C 2.373 178.952 176.600 -0.035 0.000 1.048 255 K CA 1.892 58.164 56.287 -0.026 0.000 0.929 255 K CB -0.115 32.379 32.500 -0.010 0.000 0.713 255 K HN 0.282 nan 8.250 nan 0.000 0.439 256 Q N 0.177 119.965 119.800 -0.021 0.000 2.084 256 Q HA -0.129 4.261 4.340 0.082 0.000 0.202 256 Q C 2.127 178.052 176.000 -0.126 0.000 0.978 256 Q CA 1.313 57.092 55.803 -0.039 0.000 0.844 256 Q CB -0.031 28.716 28.738 0.016 0.000 0.898 256 Q HN 0.246 nan 8.270 nan 0.000 0.426 257 R N 0.324 120.749 120.500 -0.126 0.000 2.092 257 R HA -0.107 4.282 4.340 0.082 0.000 0.231 257 R C 2.235 178.435 176.300 -0.168 0.000 1.119 257 R CA 1.090 57.076 56.100 -0.190 0.000 0.970 257 R CB -0.047 30.179 30.300 -0.124 0.000 0.864 257 R HN 0.354 nan 8.270 nan 0.000 0.440 258 Q N -0.327 119.404 119.800 -0.116 0.000 2.123 258 Q HA -0.086 4.303 4.340 0.082 0.000 0.199 258 Q C 2.191 178.128 176.000 -0.103 0.000 0.966 258 Q CA 1.355 57.093 55.803 -0.108 0.000 0.845 258 Q CB 0.030 28.717 28.738 -0.085 0.000 0.907 258 Q HN 0.172 nan 8.270 nan 0.000 0.439 259 S N 0.742 116.386 115.700 -0.093 0.000 2.355 259 S HA -0.137 4.382 4.470 0.082 0.000 0.222 259 S C 1.901 176.465 174.600 -0.059 0.000 1.031 259 S CA 0.830 58.987 58.200 -0.071 0.000 0.993 259 S CB -0.194 62.981 63.200 -0.041 0.000 0.859 259 S HN 0.323 nan 8.310 nan 0.000 0.453 260 L N 2.204 123.352 121.223 -0.126 0.000 2.012 260 L HA -0.048 4.342 4.340 0.082 0.000 0.210 260 L C 2.469 179.302 176.870 -0.061 0.000 1.073 260 L CA 2.298 57.037 54.840 -0.168 0.000 0.748 260 L CB -0.766 41.035 42.059 -0.430 0.000 0.891 260 L HN 0.316 nan 8.230 nan 0.000 0.431 261 R N -0.291 120.166 120.500 -0.072 0.000 2.083 261 R HA -0.255 4.135 4.340 0.082 0.000 0.237 261 R C 2.508 178.854 176.300 0.076 0.000 1.137 261 R CA 2.170 58.287 56.100 0.027 0.000 0.951 261 R CB -0.337 29.860 30.300 -0.172 0.000 0.851 261 R HN 0.436 nan 8.270 nan 0.000 0.434 262 K N 0.033 120.441 120.400 0.014 0.000 2.026 262 K HA -0.155 4.215 4.320 0.082 0.000 0.208 262 K C 2.172 178.857 176.600 0.142 0.000 1.048 262 K CA 1.931 58.245 56.287 0.045 0.000 0.929 262 K CB -0.051 32.433 32.500 -0.026 0.000 0.713 262 K HN 0.212 nan 8.250 nan 0.000 0.439 263 M N 0.245 119.941 119.600 0.160 0.000 2.067 263 M HA -0.181 4.348 4.480 0.082 0.000 0.260 263 M C 2.209 178.606 176.300 0.162 0.000 1.069 263 M CA 1.436 56.852 55.300 0.193 0.000 1.117 263 M CB -0.311 32.384 32.600 0.159 0.000 1.334 263 M HN 0.004 nan 8.290 nan 0.000 0.407 264 V N 0.992 121.021 119.914 0.193 0.000 2.287 264 V HA -0.291 3.878 4.120 0.082 0.000 0.248 264 V C 2.262 178.500 176.094 0.239 0.000 1.053 264 V CA 1.950 64.393 62.300 0.238 0.000 1.027 264 V CB -0.627 31.429 31.823 0.388 0.000 0.646 264 V HN 0.423 nan 8.190 nan 0.000 0.447 265 I N 0.046 120.789 120.570 0.288 0.000 2.163 265 I HA -0.261 3.958 4.170 0.082 0.000 0.243 265 I C 2.324 178.532 176.117 0.150 0.000 1.085 265 I CA 1.785 63.225 61.300 0.232 0.000 1.347 265 I CB -0.543 37.561 38.000 0.173 0.000 1.044 265 I HN 0.331 nan 8.210 nan 0.000 0.408 266 D N 0.818 121.302 120.400 0.141 0.000 2.144 266 D HA -0.137 4.552 4.640 0.082 0.000 0.199 266 D C 2.225 178.572 176.300 0.079 0.000 0.984 266 D CA 1.362 55.430 54.000 0.112 0.000 0.834 266 D CB -0.153 40.734 40.800 0.145 0.000 0.955 266 D HN 0.370 nan 8.370 nan 0.000 0.465 267 I N 0.231 120.850 120.570 0.081 0.000 2.202 267 I HA -0.195 4.025 4.170 0.082 0.000 0.242 267 I C 2.382 178.535 176.117 0.060 0.000 1.091 267 I CA 0.571 61.901 61.300 0.049 0.000 1.368 267 I CB -0.108 37.913 38.000 0.035 0.000 1.058 267 I HN -0.128 nan 8.210 nan 0.000 0.410 268 V N 0.998 120.968 119.914 0.092 0.000 2.548 268 V HA -0.206 3.964 4.120 0.082 0.000 0.249 268 V C 2.354 178.515 176.094 0.113 0.000 1.055 268 V CA 1.368 63.738 62.300 0.117 0.000 1.065 268 V CB -0.428 31.475 31.823 0.133 0.000 0.681 268 V HN 0.359 nan 8.190 nan 0.000 0.462 269 L N 0.443 121.718 121.223 0.086 0.000 2.083 269 L HA -0.130 4.260 4.340 0.082 0.000 0.209 269 L C 2.590 179.487 176.870 0.046 0.000 1.083 269 L CA 1.493 56.370 54.840 0.061 0.000 0.752 269 L CB -0.731 41.356 42.059 0.048 0.000 0.899 269 L HN 0.360 nan 8.230 nan 0.000 0.433 270 A N -0.209 122.629 122.820 0.029 0.000 2.225 270 A HA -0.140 4.229 4.320 0.082 0.000 0.215 270 A C 2.188 179.740 177.584 -0.054 0.000 1.164 270 A CA 1.637 53.659 52.037 -0.025 0.000 0.710 270 A CB -0.813 18.166 19.000 -0.036 0.000 0.780 270 A HN 0.543 nan 8.150 nan 0.000 0.473 271 T N -2.836 111.749 114.554 0.051 0.000 3.100 271 T HA 0.033 4.433 4.350 0.082 0.000 0.253 271 T C 0.483 175.280 174.700 0.162 0.000 1.118 271 T CA 0.278 62.459 62.100 0.134 0.000 1.058 271 T CB -0.326 68.682 68.868 0.233 0.000 0.953 271 T HN 0.295 nan 8.240 nan 0.000 0.515 272 D N 1.326 121.790 120.400 0.106 0.000 2.401 272 D HA 0.058 4.748 4.640 0.082 0.000 0.254 272 D C 1.212 177.576 176.300 0.106 0.000 1.192 272 D CA -0.309 53.759 54.000 0.113 0.000 0.885 272 D CB 0.801 41.644 40.800 0.071 0.000 1.147 272 D HN -0.061 nan 8.370 nan 0.000 0.478 273 M N 2.540 122.236 119.600 0.160 0.000 2.202 273 M HA -0.175 4.354 4.480 0.082 0.000 0.262 273 M C 2.084 178.477 176.300 0.154 0.000 1.063 273 M CA 0.983 56.395 55.300 0.186 0.000 1.097 273 M CB -1.398 31.316 32.600 0.190 0.000 1.382 273 M HN 0.562 nan 8.290 nan 0.000 0.413 274 S N -0.353 115.413 115.700 0.110 0.000 2.520 274 S HA -0.134 4.385 4.470 0.082 0.000 0.249 274 S C 1.510 176.155 174.600 0.075 0.000 0.983 274 S CA 0.986 59.238 58.200 0.087 0.000 0.958 274 S CB -0.378 62.860 63.200 0.064 0.000 0.750 274 S HN 0.548 nan 8.310 nan 0.000 0.527 275 K N -0.817 119.622 120.400 0.064 0.000 2.374 275 K HA 0.165 4.535 4.320 0.082 0.000 0.202 275 K C 1.368 177.970 176.600 0.004 0.000 1.040 275 K CA 0.224 56.523 56.287 0.020 0.000 1.085 275 K CB -0.022 32.468 32.500 -0.017 0.000 0.873 275 K HN 0.471 nan 8.250 nan 0.000 0.539 276 H N 2.147 121.203 119.070 -0.025 0.000 2.251 276 H HA -0.134 4.471 4.556 0.082 0.000 0.294 276 H C 2.033 177.395 175.328 0.057 0.000 1.078 276 H CA 2.139 58.201 56.048 0.022 0.000 1.246 276 H CB 0.128 29.994 29.762 0.173 0.000 1.358 276 H HN -0.080 nan 8.280 nan 0.000 0.488 277 M N 0.598 120.198 119.600 0.000 0.000 2.089 277 M HA -0.235 4.294 4.480 0.082 0.000 0.257 277 M C 2.102 178.352 176.300 -0.083 0.000 1.071 277 M CA 1.779 57.050 55.300 -0.049 0.000 1.096 277 M CB -1.239 31.403 32.600 0.069 0.000 1.330 277 M HN 0.525 nan 8.290 nan 0.000 0.403 278 N N -0.057 118.616 118.700 -0.045 0.000 2.188 278 N HA -0.091 4.698 4.740 0.082 0.000 0.184 278 N C 1.924 177.396 175.510 -0.065 0.000 1.018 278 N CA 0.653 53.680 53.050 -0.039 0.000 0.858 278 N CB 0.079 38.556 38.487 -0.017 0.000 0.989 278 N HN 0.288 nan 8.380 nan 0.000 0.426 279 L N 0.834 121.997 121.223 -0.101 0.000 2.046 279 L HA -0.149 4.241 4.340 0.082 0.000 0.208 279 L C 2.301 179.111 176.870 -0.101 0.000 1.077 279 L CA 0.789 55.568 54.840 -0.101 0.000 0.747 279 L CB -0.122 41.848 42.059 -0.148 0.000 0.896 279 L HN 0.200 nan 8.230 nan 0.000 0.432 280 L N -0.208 120.903 121.223 -0.186 0.000 2.056 280 L HA -0.116 4.273 4.340 0.082 0.000 0.207 280 L C 2.559 179.384 176.870 -0.075 0.000 1.078 280 L CA 1.984 56.732 54.840 -0.155 0.000 0.749 280 L CB -0.775 41.120 42.059 -0.273 0.000 0.901 280 L HN 0.186 nan 8.230 nan 0.000 0.433 281 A N -0.548 122.233 122.820 -0.066 0.000 1.865 281 A HA -0.266 4.103 4.320 0.082 0.000 0.217 281 A C 1.995 179.563 177.584 -0.026 0.000 1.191 281 A CA 2.083 54.100 52.037 -0.033 0.000 0.623 281 A CB -1.091 17.895 19.000 -0.023 0.000 0.826 281 A HN 0.511 nan 8.150 nan 0.000 0.444 282 D N -0.799 119.584 120.400 -0.028 0.000 2.182 282 D HA -0.129 4.561 4.640 0.082 0.000 0.201 282 D C 1.731 178.019 176.300 -0.021 0.000 0.986 282 D CA 1.120 55.108 54.000 -0.021 0.000 0.847 282 D CB -0.192 40.596 40.800 -0.019 0.000 0.942 282 D HN 0.339 nan 8.370 nan 0.000 0.467 283 L N 0.790 122.002 121.223 -0.019 0.000 2.056 283 L HA -0.093 4.296 4.340 0.082 0.000 0.207 283 L C 1.719 178.571 176.870 -0.029 0.000 1.078 283 L CA 1.734 56.565 54.840 -0.014 0.000 0.749 283 L CB -0.187 41.879 42.059 0.011 0.000 0.901 283 L HN -0.134 nan 8.230 nan 0.000 0.433 284 K N -1.297 119.088 120.400 -0.025 0.000 2.057 284 K HA -0.119 4.250 4.320 0.082 0.000 0.207 284 K C 1.878 178.461 176.600 -0.029 0.000 1.049 284 K CA 1.814 58.086 56.287 -0.025 0.000 0.931 284 K CB -0.346 32.146 32.500 -0.014 0.000 0.714 284 K HN 0.371 nan 8.250 nan 0.000 0.440 285 T N 1.764 116.303 114.554 -0.025 0.000 2.720 285 T HA -0.196 4.204 4.350 0.082 0.000 0.268 285 T C 1.739 176.420 174.700 -0.032 0.000 1.037 285 T CA 1.486 63.571 62.100 -0.024 0.000 1.144 285 T CB -0.114 68.742 68.868 -0.019 0.000 0.864 285 T HN 0.270 nan 8.240 nan 0.000 0.444 286 M N 0.919 120.497 119.600 -0.038 0.000 2.086 286 M HA -0.109 4.420 4.480 0.082 0.000 0.261 286 M C 2.175 178.436 176.300 -0.064 0.000 1.067 286 M CA 1.548 56.819 55.300 -0.050 0.000 1.116 286 M CB -0.331 32.236 32.600 -0.055 0.000 1.348 286 M HN 0.068 nan 8.290 nan 0.000 0.407 287 V N 0.780 120.651 119.914 -0.071 0.000 2.287 287 V HA -0.320 3.850 4.120 0.082 0.000 0.248 287 V C 2.251 178.306 176.094 -0.065 0.000 1.053 287 V CA 2.485 64.736 62.300 -0.082 0.000 1.027 287 V CB -1.100 30.675 31.823 -0.079 0.000 0.646 287 V HN 0.630 nan 8.190 nan 0.000 0.447 288 E N 0.477 120.647 120.200 -0.050 0.000 2.171 288 E HA -0.226 4.173 4.350 0.082 0.000 0.197 288 E C 1.516 178.091 176.600 -0.042 0.000 0.997 288 E CA 1.755 58.129 56.400 -0.042 0.000 0.810 288 E CB -0.046 29.636 29.700 -0.031 0.000 0.738 288 E HN 0.773 nan 8.360 nan 0.000 0.467 289 T N -1.462 113.066 114.554 -0.044 0.000 3.269 289 T HA 0.212 4.611 4.350 0.082 0.000 0.269 289 T C 0.083 174.753 174.700 -0.050 0.000 0.993 289 T CA -0.639 61.437 62.100 -0.041 0.000 0.909 289 T CB 0.191 69.039 68.868 -0.034 0.000 1.115 289 T HN -0.011 nan 8.240 nan 0.000 0.543 290 K N 2.072 122.436 120.400 -0.061 0.000 2.484 290 K HA 0.118 4.487 4.320 0.082 0.000 0.280 290 K C -0.511 176.049 176.600 -0.066 0.000 1.013 290 K CA 0.195 56.438 56.287 -0.073 0.000 1.029 290 K CB 0.385 32.833 32.500 -0.087 0.000 0.902 290 K HN 0.300 nan 8.250 nan 0.000 0.481 291 K N 3.088 123.446 120.400 -0.069 0.000 2.259 291 K HA 0.354 4.724 4.320 0.082 0.000 0.252 291 K C -0.982 175.576 176.600 -0.070 0.000 0.936 291 K CA -1.032 55.218 56.287 -0.062 0.000 0.810 291 K CB 2.094 34.561 32.500 -0.055 0.000 1.143 291 K HN 0.478 nan 8.250 nan 0.000 0.427 292 V N -1.262 118.616 119.914 -0.061 0.000 2.823 292 V HA 0.589 4.759 4.120 0.082 0.000 0.312 292 V C 0.169 176.230 176.094 -0.054 0.000 1.072 292 V CA -0.772 61.490 62.300 -0.063 0.000 0.937 292 V CB 1.428 33.217 31.823 -0.057 0.000 1.013 292 V HN 0.943 nan 8.190 nan 0.000 0.430 293 T N -0.148 114.371 114.554 -0.057 0.000 2.814 293 T HA 0.270 4.669 4.350 0.082 0.000 0.284 293 T C 1.457 176.133 174.700 -0.040 0.000 0.998 293 T CA 0.575 62.646 62.100 -0.048 0.000 0.935 293 T CB 1.017 69.854 68.868 -0.053 0.000 1.167 293 T HN 1.206 nan 8.240 nan 0.000 0.545 294 S N 0.012 115.691 115.700 -0.034 0.000 2.392 294 S HA -0.085 4.434 4.470 0.082 0.000 0.232 294 S C 0.860 175.443 174.600 -0.028 0.000 1.041 294 S CA 1.216 59.399 58.200 -0.028 0.000 1.026 294 S CB -0.996 62.189 63.200 -0.025 0.000 0.845 294 S HN 0.770 nan 8.310 nan 0.000 0.465 295 S N 0.251 115.931 115.700 -0.033 0.000 2.541 295 S HA 0.547 5.066 4.470 0.082 0.000 0.283 295 S C 0.752 175.328 174.600 -0.039 0.000 1.196 295 S CA -0.334 57.846 58.200 -0.033 0.000 1.062 295 S CB 1.539 64.719 63.200 -0.034 0.000 1.009 295 S HN 0.453 nan 8.310 nan 0.000 0.502 296 G N 1.383 110.161 108.800 -0.036 0.000 3.327 296 G HA2 0.232 4.242 3.960 0.082 0.000 0.218 296 G HA3 0.232 4.242 3.960 0.082 0.000 0.218 296 G C 0.339 175.207 174.900 -0.053 0.000 1.261 296 G CA -0.017 45.059 45.100 -0.040 0.000 1.438 296 G HN 0.708 nan 8.290 nan 0.000 0.530 297 V N -2.500 117.376 119.914 -0.063 0.000 2.630 297 V HA 0.680 4.850 4.120 0.082 0.000 0.305 297 V C 0.254 176.287 176.094 -0.103 0.000 1.046 297 V CA -1.871 60.379 62.300 -0.083 0.000 0.934 297 V CB 1.586 33.359 31.823 -0.083 0.000 1.003 297 V HN -0.037 nan 8.190 nan 0.000 0.451 298 L N 4.328 125.473 121.223 -0.129 0.000 2.593 298 L HA 0.085 4.475 4.340 0.082 0.000 0.287 298 L C 0.256 177.038 176.870 -0.148 0.000 1.243 298 L CA 0.688 55.441 54.840 -0.145 0.000 0.890 298 L CB -0.094 41.857 42.059 -0.181 0.000 1.134 298 L HN 0.660 nan 8.230 nan 0.000 0.502 299 L N 6.118 127.269 121.223 -0.119 0.000 2.255 299 L HA 0.414 4.804 4.340 0.082 0.000 0.289 299 L C -0.916 175.889 176.870 -0.108 0.000 1.046 299 L CA -0.151 54.626 54.840 -0.105 0.000 0.816 299 L CB 0.449 42.463 42.059 -0.076 0.000 1.197 299 L HN 0.504 nan 8.230 nan 0.000 0.427 300 L N 5.472 126.620 121.223 -0.125 0.000 2.353 300 L HA 0.254 4.643 4.340 0.082 0.000 0.270 300 L C 0.537 177.367 176.870 -0.067 0.000 1.003 300 L CA -0.496 54.281 54.840 -0.105 0.000 0.862 300 L CB 1.751 43.718 42.059 -0.155 0.000 1.221 300 L HN 0.541 nan 8.230 nan 0.000 0.430 301 D N 3.001 123.378 120.400 -0.038 0.000 2.096 301 D HA -0.094 4.595 4.640 0.082 0.000 0.214 301 D C 0.662 176.972 176.300 0.016 0.000 0.974 301 D CA 1.007 54.999 54.000 -0.013 0.000 0.890 301 D CB 0.148 40.943 40.800 -0.009 0.000 1.016 301 D HN 0.650 nan 8.370 nan 0.000 0.447 302 N N -1.450 117.267 118.700 0.028 0.000 2.399 302 N HA -0.046 4.743 4.740 0.082 0.000 0.250 302 N C 0.783 176.353 175.510 0.101 0.000 1.272 302 N CA -0.474 52.618 53.050 0.070 0.000 0.928 302 N CB 0.369 38.894 38.487 0.063 0.000 1.158 302 N HN 0.233 nan 8.380 nan 0.000 0.463 303 Y N 1.061 121.380 120.300 0.031 0.000 2.207 303 Y HA -0.267 4.332 4.550 0.081 0.000 0.287 303 Y C 2.620 178.551 175.900 0.052 0.000 1.156 303 Y CA 1.958 60.086 58.100 0.047 0.000 1.182 303 Y CB -0.601 37.882 38.460 0.037 0.000 0.979 303 Y HN 0.762 nan 8.280 nan 0.000 0.521 304 S N -0.201 115.527 115.700 0.047 0.000 2.370 304 S HA -0.212 4.307 4.470 0.082 0.000 0.226 304 S C 1.717 176.259 174.600 -0.096 0.000 1.033 304 S CA 1.965 60.141 58.200 -0.039 0.000 1.011 304 S CB -0.489 62.741 63.200 0.050 0.000 0.852 304 S HN 0.641 nan 8.310 nan 0.000 0.457 305 D N 0.525 120.894 120.400 -0.053 0.000 2.162 305 D HA 0.031 4.720 4.640 0.082 0.000 0.203 305 D C 2.331 178.610 176.300 -0.036 0.000 0.967 305 D CA 0.668 54.644 54.000 -0.040 0.000 0.840 305 D CB -0.279 40.504 40.800 -0.029 0.000 0.972 305 D HN 0.409 nan 8.370 nan 0.000 0.482 306 R N 0.240 120.711 120.500 -0.048 0.000 2.082 306 R HA -0.119 4.271 4.340 0.082 0.000 0.234 306 R C 2.318 178.614 176.300 -0.007 0.000 1.136 306 R CA 0.850 56.981 56.100 0.052 0.000 0.935 306 R CB -0.517 29.825 30.300 0.069 0.000 0.842 306 R HN 0.121 nan 8.270 nan 0.000 0.430 307 I N 1.388 121.753 120.570 -0.342 0.000 2.361 307 I HA -0.275 3.944 4.170 0.082 0.000 0.251 307 I C 2.385 178.413 176.117 -0.148 0.000 1.133 307 I CA 1.521 62.606 61.300 -0.358 0.000 1.413 307 I CB -0.335 37.218 38.000 -0.745 0.000 1.073 307 I HN 0.207 nan 8.210 nan 0.000 0.424 308 Q N -0.275 119.461 119.800 -0.108 0.000 2.084 308 Q HA -0.175 4.214 4.340 0.082 0.000 0.202 308 Q C 2.193 178.220 176.000 0.044 0.000 0.978 308 Q CA 2.415 58.200 55.803 -0.029 0.000 0.844 308 Q CB -0.044 28.679 28.738 -0.025 0.000 0.898 308 Q HN 0.446 nan 8.270 nan 0.000 0.426 309 V N 1.150 121.123 119.914 0.098 0.000 2.261 309 V HA -0.296 3.873 4.120 0.082 0.000 0.246 309 V C 2.390 178.622 176.094 0.230 0.000 1.047 309 V CA 1.681 64.117 62.300 0.226 0.000 1.015 309 V CB -0.617 31.397 31.823 0.318 0.000 0.642 309 V HN 0.412 nan 8.190 nan 0.000 0.446 310 L N -0.518 120.754 121.223 0.082 0.000 2.042 310 L HA -0.280 4.110 4.340 0.082 0.000 0.210 310 L C 2.716 179.557 176.870 -0.047 0.000 1.076 310 L CA 1.783 56.571 54.840 -0.086 0.000 0.749 310 L CB -0.659 41.272 42.059 -0.212 0.000 0.893 310 L HN 0.416 nan 8.230 nan 0.000 0.432 311 Q N -0.406 119.385 119.800 -0.015 0.000 2.046 311 Q HA -0.165 4.224 4.340 0.082 0.000 0.200 311 Q C 2.093 178.104 176.000 0.019 0.000 0.975 311 Q CA 1.331 57.129 55.803 -0.008 0.000 0.836 311 Q CB -0.139 28.591 28.738 -0.012 0.000 0.896 311 Q HN 0.507 nan 8.270 nan 0.000 0.428 312 N N 0.552 119.288 118.700 0.061 0.000 2.166 312 N HA -0.150 4.639 4.740 0.082 0.000 0.186 312 N C 1.759 177.186 175.510 -0.138 0.000 1.019 312 N CA 1.014 54.114 53.050 0.084 0.000 0.856 312 N CB -0.142 38.467 38.487 0.202 0.000 0.993 312 N HN 0.283 nan 8.380 nan 0.000 0.426 313 M N 0.875 120.364 119.600 -0.184 0.000 2.065 313 M HA -0.144 4.385 4.480 0.082 0.000 0.259 313 M C 1.768 177.821 176.300 -0.413 0.000 1.069 313 M CA 1.501 56.442 55.300 -0.599 0.000 1.110 313 M CB 0.022 32.466 32.600 -0.259 0.000 1.328 313 M HN -0.135 nan 8.290 nan 0.000 0.405 314 V N -0.285 119.505 119.914 -0.206 0.000 2.515 314 V HA -0.248 3.922 4.120 0.082 0.000 0.250 314 V C 2.337 178.353 176.094 -0.129 0.000 1.058 314 V CA 2.099 64.300 62.300 -0.166 0.000 1.064 314 V CB -1.307 30.445 31.823 -0.118 0.000 0.675 314 V HN 0.604 nan 8.190 nan 0.000 0.461 315 H N -0.321 118.641 119.070 -0.181 0.000 2.389 315 H HA -0.157 4.447 4.556 0.082 0.000 0.299 315 H C 2.218 177.459 175.328 -0.145 0.000 1.081 315 H CA 2.052 58.035 56.048 -0.108 0.000 1.345 315 H CB -0.551 29.182 29.762 -0.047 0.000 1.393 315 H HN 0.402 nan 8.280 nan 0.000 0.520 316 C N 0.306 119.357 119.300 -0.416 0.000 2.453 316 C HA 0.037 4.546 4.460 0.082 0.000 0.277 316 C C 3.117 178.057 174.990 -0.084 0.000 1.262 316 C CA 0.989 59.654 59.018 -0.590 0.000 1.718 316 C CB -1.306 25.639 27.740 -1.325 0.000 2.031 316 C HN 0.776 nan 8.230 nan 0.000 0.480 317 A N 0.387 123.140 122.820 -0.111 0.000 1.940 317 A HA -0.263 4.106 4.320 0.082 0.000 0.219 317 A C 1.826 179.362 177.584 -0.081 0.000 1.176 317 A CA 2.420 54.460 52.037 0.005 0.000 0.631 317 A CB -0.725 18.214 19.000 -0.102 0.000 0.814 317 A HN 0.594 nan 8.150 nan 0.000 0.446 318 D N -0.573 119.748 120.400 -0.133 0.000 2.178 318 D HA -0.041 4.648 4.640 0.082 0.000 0.202 318 D C 0.932 177.267 176.300 0.059 0.000 0.974 318 D CA 0.768 54.718 54.000 -0.085 0.000 0.841 318 D CB -0.087 40.681 40.800 -0.053 0.000 0.953 318 D HN 0.386 nan 8.370 nan 0.000 0.478 319 L N 0.564 121.819 121.223 0.053 0.000 3.096 319 L HA 0.261 4.650 4.340 0.082 0.000 0.247 319 L C 1.065 178.092 176.870 0.261 0.000 1.321 319 L CA -0.093 54.837 54.840 0.151 0.000 1.044 319 L CB 0.369 42.456 42.059 0.046 0.000 1.434 319 L HN 0.024 nan 8.230 nan 0.000 0.533 320 S N -2.114 113.682 115.700 0.161 0.000 2.511 320 S HA -0.065 4.455 4.470 0.082 0.000 0.214 320 S C 1.464 176.001 174.600 -0.106 0.000 0.997 320 S CA 0.286 58.560 58.200 0.123 0.000 0.908 320 S CB -0.165 63.164 63.200 0.215 0.000 0.803 320 S HN 0.626 nan 8.310 nan 0.000 0.504 321 N N 3.176 121.797 118.700 -0.132 0.000 2.205 321 N HA -0.037 4.752 4.740 0.082 0.000 0.186 321 N C -1.360 174.018 175.510 -0.219 0.000 1.015 321 N CA 1.410 54.400 53.050 -0.100 0.000 0.862 321 N CB -1.900 36.553 38.487 -0.057 0.000 0.986 321 N HN 0.360 nan 8.380 nan 0.000 0.429 322 P HA -0.004 nan 4.420 nan 0.000 0.237 322 P C 0.467 177.374 177.300 -0.655 0.000 1.178 322 P CA 1.159 63.576 63.100 -1.137 0.000 0.766 322 P CB -0.015 31.344 31.700 -0.569 0.000 0.876 323 T N -5.481 108.836 114.554 -0.395 0.000 3.092 323 T HA 0.210 4.610 4.350 0.082 0.000 0.258 323 T C 0.746 175.454 174.700 0.013 0.000 1.031 323 T CA -0.295 61.640 62.100 -0.275 0.000 0.925 323 T CB -0.106 68.420 68.868 -0.571 0.000 1.036 323 T HN -0.183 nan 8.240 nan 0.000 0.544 324 K N 1.992 122.381 120.400 -0.019 0.000 2.109 324 K HA 0.488 4.857 4.320 0.082 0.000 0.243 324 K C -2.831 173.813 176.600 0.074 0.000 1.006 324 K CA -2.730 53.575 56.287 0.030 0.000 0.917 324 K CB 0.068 32.559 32.500 -0.014 0.000 1.081 324 K HN 0.016 nan 8.250 nan 0.000 0.468 325 P HA -0.061 nan 4.420 nan 0.000 0.265 325 P C 0.914 178.248 177.300 0.056 0.000 1.187 325 P CA -0.028 63.106 63.100 0.056 0.000 0.766 325 P CB 0.379 32.113 31.700 0.056 0.000 0.820 326 L N 3.491 124.711 121.223 -0.006 0.000 2.089 326 L HA -0.263 4.126 4.340 0.082 0.000 0.213 326 L C 2.227 179.023 176.870 -0.123 0.000 1.079 326 L CA 1.918 56.711 54.840 -0.079 0.000 0.758 326 L CB -1.031 40.837 42.059 -0.318 0.000 0.891 326 L HN 0.462 nan 8.230 nan 0.000 0.433 327 Q N -0.778 118.950 119.800 -0.121 0.000 2.135 327 Q HA -0.226 4.164 4.340 0.082 0.000 0.204 327 Q C 2.200 178.153 176.000 -0.078 0.000 0.981 327 Q CA 2.096 57.818 55.803 -0.136 0.000 0.856 327 Q CB -0.117 28.550 28.738 -0.119 0.000 0.902 327 Q HN 0.650 nan 8.270 nan 0.000 0.425 328 L N -0.619 120.630 121.223 0.043 0.000 2.102 328 L HA -0.134 4.255 4.340 0.082 0.000 0.202 328 L C 2.488 179.542 176.870 0.306 0.000 1.076 328 L CA 0.826 55.756 54.840 0.150 0.000 0.761 328 L CB -0.672 41.535 42.059 0.247 0.000 0.921 328 L HN 0.259 nan 8.230 nan 0.000 0.444 329 Y N 1.561 121.976 120.300 0.192 0.000 2.114 329 Y HA -0.272 4.327 4.550 0.081 0.000 0.282 329 Y C 2.696 178.738 175.900 0.235 0.000 1.165 329 Y CA 1.492 59.759 58.100 0.278 0.000 1.148 329 Y CB -0.388 38.179 38.460 0.179 0.000 0.972 329 Y HN 0.046 nan 8.280 nan 0.000 0.504 330 R N -0.070 120.435 120.500 0.008 0.000 2.120 330 R HA -0.172 4.217 4.340 0.082 0.000 0.234 330 R C 2.185 178.432 176.300 -0.089 0.000 1.123 330 R CA 1.622 57.647 56.100 -0.124 0.000 0.975 330 R CB -0.353 29.806 30.300 -0.236 0.000 0.866 330 R HN 0.575 nan 8.270 nan 0.000 0.446 331 Q N -0.863 118.837 119.800 -0.167 0.000 2.123 331 Q HA -0.150 4.239 4.340 0.082 0.000 0.199 331 Q C 1.816 177.697 176.000 -0.198 0.000 0.966 331 Q CA 1.319 56.892 55.803 -0.383 0.000 0.845 331 Q CB -0.086 28.120 28.738 -0.887 0.000 0.907 331 Q HN 0.448 nan 8.270 nan 0.000 0.439 332 W N 0.296 121.683 121.300 0.145 0.000 2.388 332 W HA -0.124 4.584 4.660 0.079 0.000 0.294 332 W C 2.328 178.915 176.519 0.113 0.000 1.212 332 W CA 0.913 58.419 57.345 0.268 0.000 1.271 332 W CB -0.034 29.656 29.460 0.383 0.000 1.126 332 W HN 0.061 nan 8.180 nan 0.000 0.535 333 T N -0.068 114.632 114.554 0.243 0.000 2.821 333 T HA -0.170 4.229 4.350 0.082 0.000 0.267 333 T C 1.075 175.753 174.700 -0.037 0.000 1.046 333 T CA 1.643 63.762 62.100 0.031 0.000 1.139 333 T CB -0.388 68.437 68.868 -0.072 0.000 0.871 333 T HN 0.024 nan 8.240 nan 0.000 0.454 334 D N 1.015 121.406 120.400 -0.016 0.000 2.117 334 D HA -0.025 4.665 4.640 0.082 0.000 0.197 334 D C 2.384 178.654 176.300 -0.050 0.000 0.987 334 D CA 0.966 54.945 54.000 -0.035 0.000 0.829 334 D CB -0.185 40.580 40.800 -0.058 0.000 0.961 334 D HN 0.302 nan 8.370 nan 0.000 0.460 335 R N -0.070 120.425 120.500 -0.009 0.000 2.075 335 R HA -0.053 4.336 4.340 0.082 0.000 0.232 335 R C 2.343 178.611 176.300 -0.053 0.000 1.126 335 R CA 0.523 56.645 56.100 0.037 0.000 0.963 335 R CB -0.322 30.089 30.300 0.185 0.000 0.858 335 R HN 0.129 nan 8.270 nan 0.000 0.435 336 I N 0.509 120.968 120.570 -0.184 0.000 2.226 336 I HA -0.258 3.962 4.170 0.082 0.000 0.245 336 I C 1.793 177.428 176.117 -0.803 0.000 1.100 336 I CA 1.607 62.475 61.300 -0.720 0.000 1.374 336 I CB 0.001 37.358 38.000 -1.072 0.000 1.057 336 I HN 0.106 nan 8.210 nan 0.000 0.413 337 M N -0.187 119.104 119.600 -0.516 0.000 2.159 337 M HA -0.203 4.326 4.480 0.082 0.000 0.263 337 M C 2.253 178.243 176.300 -0.517 0.000 1.063 337 M CA 1.548 56.505 55.300 -0.572 0.000 1.110 337 M CB -1.633 30.724 32.600 -0.404 0.000 1.374 337 M HN 0.408 nan 8.290 nan 0.000 0.411 338 E N 0.331 120.412 120.200 -0.199 0.000 2.209 338 E HA -0.238 4.162 4.350 0.082 0.000 0.196 338 E C 1.915 178.502 176.600 -0.021 0.000 0.993 338 E CA 1.303 57.699 56.400 -0.007 0.000 0.819 338 E CB 0.100 29.811 29.700 0.017 0.000 0.745 338 E HN 0.616 nan 8.360 nan 0.000 0.477 339 E N -0.904 119.213 120.200 -0.138 0.000 2.122 339 E HA -0.111 4.289 4.350 0.082 0.000 0.190 339 E C 1.604 178.205 176.600 0.002 0.000 0.977 339 E CA 0.385 56.739 56.400 -0.075 0.000 0.820 339 E CB 0.003 29.634 29.700 -0.115 0.000 0.770 339 E HN 0.223 nan 8.360 nan 0.000 0.462 340 F N 0.018 119.842 119.950 -0.210 0.000 2.234 340 F HA -0.101 4.475 4.527 0.081 0.000 0.299 340 F C 1.788 177.522 175.800 -0.109 0.000 1.087 340 F CA 0.748 58.609 58.000 -0.231 0.000 1.340 340 F CB -0.533 38.218 39.000 -0.415 0.000 1.031 340 F HN 0.114 nan 8.300 nan 0.000 0.500 341 F N -0.206 119.836 119.950 0.154 0.000 2.456 341 F HA -0.007 4.570 4.527 0.082 0.000 0.298 341 F C 2.211 178.034 175.800 0.038 0.000 1.104 341 F CA 0.439 58.474 58.000 0.059 0.000 1.435 341 F CB -0.771 38.236 39.000 0.012 0.000 1.078 341 F HN -0.161 nan 8.300 nan 0.000 0.546 342 R N 0.139 120.763 120.500 0.206 0.000 2.090 342 R HA -0.121 4.269 4.340 0.082 0.000 0.228 342 R C 2.101 178.459 176.300 0.097 0.000 1.110 342 R CA 0.848 57.022 56.100 0.122 0.000 0.973 342 R CB -0.921 29.426 30.300 0.078 0.000 0.869 342 R HN 0.396 nan 8.270 nan 0.000 0.440 343 Q N -0.149 119.710 119.800 0.098 0.000 2.137 343 Q HA -0.052 4.337 4.340 0.082 0.000 0.198 343 Q C 1.931 178.015 176.000 0.141 0.000 0.960 343 Q CA 1.453 57.292 55.803 0.060 0.000 0.847 343 Q CB -0.200 28.564 28.738 0.043 0.000 0.915 343 Q HN 0.352 nan 8.270 nan 0.000 0.448 344 G N 0.721 109.623 108.800 0.170 0.000 2.440 344 G HA2 -0.295 3.714 3.960 0.082 0.000 0.218 344 G HA3 -0.295 3.714 3.960 0.082 0.000 0.218 344 G C 0.817 175.800 174.900 0.140 0.000 1.154 344 G CA 1.198 46.398 45.100 0.166 0.000 0.767 344 G HN 0.377 nan 8.290 nan 0.000 0.552 345 D N 0.469 120.944 120.400 0.126 0.000 2.078 345 D HA -0.054 4.635 4.640 0.082 0.000 0.193 345 D C 2.707 179.080 176.300 0.122 0.000 0.990 345 D CA 0.757 54.818 54.000 0.102 0.000 0.827 345 D CB -0.326 40.523 40.800 0.082 0.000 0.975 345 D HN 0.224 nan 8.370 nan 0.000 0.451 346 R N 0.605 121.189 120.500 0.140 0.000 2.117 346 R HA -0.121 4.268 4.340 0.082 0.000 0.243 346 R C 2.183 178.626 176.300 0.238 0.000 1.143 346 R CA 1.111 57.324 56.100 0.189 0.000 0.968 346 R CB -0.197 30.228 30.300 0.209 0.000 0.863 346 R HN 0.383 nan 8.270 nan 0.000 0.444 347 E N 0.316 120.666 120.200 0.250 0.000 2.106 347 E HA -0.204 4.196 4.350 0.082 0.000 0.192 347 E C 1.992 178.660 176.600 0.113 0.000 0.984 347 E CA 1.239 57.761 56.400 0.204 0.000 0.806 347 E CB 0.000 29.819 29.700 0.197 0.000 0.750 347 E HN 0.433 nan 8.360 nan 0.000 0.458 348 R N 0.743 121.307 120.500 0.108 0.000 2.240 348 R HA 0.029 4.419 4.340 0.082 0.000 0.203 348 R C 1.480 177.821 176.300 0.068 0.000 1.011 348 R CA 0.648 56.796 56.100 0.079 0.000 1.007 348 R CB -0.017 30.335 30.300 0.087 0.000 0.911 348 R HN 0.111 nan 8.270 nan 0.000 0.468 349 E N 1.634 121.882 120.200 0.080 0.000 2.016 349 E HA -0.075 4.325 4.350 0.082 0.000 0.190 349 E C 1.718 178.348 176.600 0.050 0.000 0.985 349 E CA 0.987 57.427 56.400 0.067 0.000 0.802 349 E CB -0.037 29.711 29.700 0.080 0.000 0.762 349 E HN 0.319 nan 8.360 nan 0.000 0.448 350 R N 0.466 120.998 120.500 0.053 0.000 2.357 350 R HA 0.033 4.423 4.340 0.082 0.000 0.202 350 R C 0.449 176.750 176.300 0.002 0.000 1.047 350 R CA 0.451 56.563 56.100 0.020 0.000 1.034 350 R CB -0.246 30.052 30.300 -0.004 0.000 0.875 350 R HN 0.220 nan 8.270 nan 0.000 0.473 351 G N 1.682 110.492 108.800 0.016 0.000 2.438 351 G HA2 -0.275 3.734 3.960 0.082 0.000 0.272 351 G HA3 -0.275 3.734 3.960 0.082 0.000 0.272 351 G C -0.268 174.629 174.900 -0.005 0.000 0.991 351 G CA 0.041 45.146 45.100 0.008 0.000 1.348 351 G HN 0.177 nan 8.290 nan 0.000 0.483 352 M N -0.367 119.236 119.600 0.005 0.000 2.667 352 M HA 0.436 4.966 4.480 0.082 0.000 0.286 352 M C 0.115 176.424 176.300 0.014 0.000 1.270 352 M CA -0.906 54.389 55.300 -0.008 0.000 0.826 352 M CB 2.179 34.760 32.600 -0.031 0.000 1.743 352 M HN 0.344 nan 8.290 nan 0.000 0.460 353 E N 1.943 122.148 120.200 0.007 0.000 2.257 353 E HA 0.268 4.667 4.350 0.082 0.000 0.278 353 E C -1.034 175.585 176.600 0.032 0.000 1.049 353 E CA -0.280 56.130 56.400 0.016 0.000 0.876 353 E CB 0.583 30.286 29.700 0.006 0.000 1.035 353 E HN 0.470 nan 8.360 nan 0.000 0.419 354 I N 3.823 124.419 120.570 0.043 0.000 2.683 354 I HA -0.084 4.135 4.170 0.082 0.000 0.286 354 I C 0.650 176.786 176.117 0.032 0.000 1.175 354 I CA 0.295 61.629 61.300 0.057 0.000 1.429 354 I CB 0.739 38.779 38.000 0.068 0.000 1.371 354 I HN 0.501 nan 8.210 nan 0.000 0.569 355 S N 7.268 122.984 115.700 0.027 0.000 2.603 355 S HA 0.225 4.744 4.470 0.082 0.000 0.268 355 S C -2.131 172.426 174.600 -0.072 0.000 1.317 355 S CA -0.931 57.254 58.200 -0.024 0.000 1.012 355 S CB 0.584 63.763 63.200 -0.035 0.000 0.926 355 S HN 0.417 nan 8.310 nan 0.000 0.539 356 P HA 0.074 nan 4.420 nan 0.000 0.264 356 P C 0.244 177.403 177.300 -0.235 0.000 1.183 356 P CA 0.595 63.614 63.100 -0.135 0.000 0.763 356 P CB 0.045 31.663 31.700 -0.137 0.000 0.807 357 M N -0.399 119.118 119.600 -0.138 0.000 2.872 357 M HA -0.269 4.261 4.480 0.082 0.000 0.183 357 M C 0.110 176.353 176.300 -0.095 0.000 0.631 357 M CA 0.628 55.846 55.300 -0.137 0.000 0.672 357 M CB -2.481 29.936 32.600 -0.306 0.000 2.432 357 M HN 0.371 nan 8.290 nan 0.000 0.376 358 C N -0.379 118.918 119.300 -0.006 0.000 3.038 358 C HA 0.165 4.674 4.460 0.082 0.000 0.279 358 C C 0.995 176.194 174.990 0.347 0.000 1.276 358 C CA -0.380 58.727 59.018 0.149 0.000 1.697 358 C CB -0.266 27.500 27.740 0.044 0.000 2.032 358 C HN 0.446 nan 8.230 nan 0.000 0.636 359 D N 2.311 122.869 120.400 0.263 0.000 2.411 359 D HA 0.053 4.743 4.640 0.082 0.000 0.225 359 D C 0.948 177.223 176.300 -0.042 0.000 1.156 359 D CA 0.045 54.120 54.000 0.126 0.000 0.874 359 D CB 0.646 41.505 40.800 0.098 0.000 1.034 359 D HN 0.531 nan 8.370 nan 0.000 0.502 360 K N 2.950 123.066 120.400 -0.473 0.000 2.611 360 K HA -0.050 4.320 4.320 0.082 0.000 0.193 360 K C 0.421 176.590 176.600 -0.718 0.000 1.026 360 K CA 0.706 56.313 56.287 -1.134 0.000 1.063 360 K CB 0.131 31.834 32.500 -1.329 0.000 0.839 360 K HN 0.380 nan 8.250 nan 0.000 0.505 361 H N 0.162 119.117 119.070 -0.192 0.000 2.788 361 H HA 0.187 4.793 4.556 0.083 0.000 0.262 361 H C 0.040 175.330 175.328 -0.065 0.000 0.968 361 H CA 0.000 55.981 56.048 -0.112 0.000 1.218 361 H CB 0.651 30.372 29.762 -0.068 0.000 1.443 361 H HN 0.212 nan 8.280 nan 0.000 0.478 362 N N 1.251 119.990 118.700 0.065 0.000 2.757 362 N HA 0.335 5.124 4.740 0.082 0.000 0.296 362 N C -0.804 174.745 175.510 0.065 0.000 1.874 362 N CA -0.004 53.081 53.050 0.059 0.000 0.885 362 N CB 1.569 40.095 38.487 0.064 0.000 1.242 362 N HN 0.108 nan 8.380 nan 0.000 0.488 363 A N 0.300 123.155 122.820 0.058 0.000 2.260 363 A HA 0.510 4.880 4.320 0.082 0.000 0.314 363 A C 0.301 177.955 177.584 0.116 0.000 1.257 363 A CA -0.414 51.709 52.037 0.144 0.000 0.871 363 A CB 0.510 19.648 19.000 0.230 0.000 1.166 363 A HN 0.169 nan 8.150 nan 0.000 0.522 364 S N 2.783 118.546 115.700 0.106 0.000 2.497 364 S HA 0.183 4.702 4.470 0.082 0.000 0.193 364 S C 1.393 176.032 174.600 0.064 0.000 1.360 364 S CA -0.485 57.759 58.200 0.073 0.000 1.204 364 S CB 0.209 63.443 63.200 0.056 0.000 1.171 364 S HN 0.538 nan 8.310 nan 0.000 0.502 365 V N 1.907 121.872 119.914 0.084 0.000 2.220 365 V HA -0.291 3.879 4.120 0.082 0.000 0.250 365 V C 2.313 178.367 176.094 -0.067 0.000 1.056 365 V CA 2.110 64.428 62.300 0.031 0.000 1.016 365 V CB -0.601 31.267 31.823 0.075 0.000 0.639 365 V HN 0.496 nan 8.190 nan 0.000 0.446 366 E N 0.048 120.240 120.200 -0.013 0.000 2.058 366 E HA -0.245 4.155 4.350 0.082 0.000 0.194 366 E C 2.188 178.778 176.600 -0.017 0.000 0.997 366 E CA 1.598 57.988 56.400 -0.016 0.000 0.801 366 E CB -0.403 29.389 29.700 0.154 0.000 0.746 366 E HN 0.581 nan 8.360 nan 0.000 0.450 367 K N 0.349 120.766 120.400 0.028 0.000 2.103 367 K HA -0.140 4.229 4.320 0.082 0.000 0.207 367 K C 2.155 178.790 176.600 0.058 0.000 1.048 367 K CA 1.534 57.852 56.287 0.053 0.000 0.930 367 K CB -0.073 32.460 32.500 0.055 0.000 0.716 367 K HN 0.015 nan 8.250 nan 0.000 0.444 368 S N 0.805 116.521 115.700 0.026 0.000 2.356 368 S HA -0.137 4.383 4.470 0.082 0.000 0.223 368 S C 1.837 176.484 174.600 0.079 0.000 1.032 368 S CA 1.053 59.278 58.200 0.042 0.000 1.005 368 S CB -0.203 62.997 63.200 -0.000 0.000 0.867 368 S HN 0.349 nan 8.310 nan 0.000 0.449 369 Q N 0.824 120.601 119.800 -0.038 0.000 2.061 369 Q HA -0.067 4.323 4.340 0.082 0.000 0.204 369 Q C 2.462 178.576 176.000 0.190 0.000 0.984 369 Q CA 1.110 56.929 55.803 0.027 0.000 0.846 369 Q CB -1.079 27.379 28.738 -0.466 0.000 0.902 369 Q HN 0.444 nan 8.270 nan 0.000 0.421 370 V N 0.474 120.473 119.914 0.142 0.000 2.332 370 V HA -0.236 3.933 4.120 0.082 0.000 0.248 370 V C 2.318 178.518 176.094 0.177 0.000 1.055 370 V CA 2.031 64.434 62.300 0.171 0.000 1.038 370 V CB -1.317 30.590 31.823 0.139 0.000 0.651 370 V HN 0.463 nan 8.190 nan 0.000 0.450 371 G N -1.014 107.921 108.800 0.226 0.000 2.404 371 G HA2 -0.289 3.721 3.960 0.082 0.000 0.215 371 G HA3 -0.289 3.721 3.960 0.082 0.000 0.215 371 G C 1.534 176.692 174.900 0.429 0.000 1.174 371 G CA 0.906 46.221 45.100 0.360 0.000 0.780 371 G HN 0.445 nan 8.290 nan 0.000 0.537 372 F N 1.572 121.633 119.950 0.184 0.000 2.126 372 F HA -0.000 4.577 4.527 0.083 0.000 0.299 372 F C 2.464 178.360 175.800 0.161 0.000 1.096 372 F CA 0.872 58.969 58.000 0.160 0.000 1.255 372 F CB -0.292 38.778 39.000 0.117 0.000 0.997 372 F HN 0.101 nan 8.300 nan 0.000 0.479 373 I N -0.137 120.488 120.570 0.092 0.000 2.163 373 I HA -0.295 3.924 4.170 0.082 0.000 0.240 373 I C 2.154 178.267 176.117 -0.007 0.000 1.081 373 I CA 1.571 62.865 61.300 -0.011 0.000 1.353 373 I CB -0.635 37.435 38.000 0.116 0.000 1.054 373 I HN 0.034 nan 8.210 nan 0.000 0.407 374 D N 0.351 120.728 120.400 -0.039 0.000 2.104 374 D HA -0.209 4.480 4.640 0.082 0.000 0.194 374 D C 1.922 178.029 176.300 -0.321 0.000 0.994 374 D CA 1.880 55.729 54.000 -0.252 0.000 0.830 374 D CB -0.225 40.289 40.800 -0.475 0.000 0.959 374 D HN 0.432 nan 8.370 nan 0.000 0.452 375 Y N -0.844 119.489 120.300 0.055 0.000 2.478 375 Y HA 0.295 4.894 4.550 0.082 0.000 0.261 375 Y C 2.025 177.961 175.900 0.060 0.000 1.127 375 Y CA -0.008 58.134 58.100 0.070 0.000 1.288 375 Y CB 0.621 39.133 38.460 0.087 0.000 1.084 375 Y HN -0.068 nan 8.280 nan 0.000 0.530 376 I N -2.610 117.997 120.570 0.061 0.000 3.669 376 I HA -0.060 4.160 4.170 0.082 0.000 0.255 376 I C 1.723 177.750 176.117 -0.151 0.000 1.144 376 I CA 0.216 61.460 61.300 -0.093 0.000 1.447 376 I CB -0.200 37.622 38.000 -0.297 0.000 1.622 376 I HN -0.234 nan 8.210 nan 0.000 0.435 377 V N 1.443 121.128 119.914 -0.381 0.000 2.261 377 V HA -0.309 3.860 4.120 0.082 0.000 0.246 377 V C 2.493 178.655 176.094 0.113 0.000 1.047 377 V CA 2.309 64.510 62.300 -0.164 0.000 1.015 377 V CB -1.039 30.591 31.823 -0.322 0.000 0.642 377 V HN 0.488 nan 8.190 nan 0.000 0.446 378 H N 1.142 120.218 119.070 0.010 0.000 2.321 378 H HA -0.091 4.514 4.556 0.082 0.000 0.300 378 H C -0.016 175.374 175.328 0.103 0.000 1.087 378 H CA 2.221 58.312 56.048 0.072 0.000 1.319 378 H CB -1.082 28.688 29.762 0.014 0.000 1.379 378 H HN 0.319 nan 8.280 nan 0.000 0.501 379 P HA -0.129 nan 4.420 nan 0.000 0.218 379 P C 1.873 179.251 177.300 0.131 0.000 1.149 379 P CA 0.818 64.041 63.100 0.205 0.000 0.817 379 P CB -0.117 31.699 31.700 0.194 0.000 0.785 380 L N -2.059 119.242 121.223 0.131 0.000 2.068 380 L HA 0.035 4.425 4.340 0.082 0.000 0.204 380 L C 1.954 178.781 176.870 -0.072 0.000 1.076 380 L CA 1.670 56.537 54.840 0.045 0.000 0.753 380 L CB -1.302 40.791 42.059 0.056 0.000 0.910 380 L HN -0.086 nan 8.230 nan 0.000 0.439 381 W N 0.460 121.733 121.300 -0.045 0.000 2.436 381 W HA -0.075 4.634 4.660 0.081 0.000 0.284 381 W C 2.622 179.107 176.519 -0.058 0.000 1.225 381 W CA 1.379 58.693 57.345 -0.052 0.000 1.271 381 W CB -0.107 29.267 29.460 -0.144 0.000 1.114 381 W HN 0.314 nan 8.180 nan 0.000 0.559 382 E N -0.303 119.912 120.200 0.025 0.000 2.110 382 E HA -0.190 4.210 4.350 0.082 0.000 0.193 382 E C 1.698 178.323 176.600 0.042 0.000 0.988 382 E CA 1.955 58.343 56.400 -0.019 0.000 0.804 382 E CB -0.080 29.592 29.700 -0.047 0.000 0.745 382 E HN 0.118 nan 8.360 nan 0.000 0.458 383 T N 0.466 115.047 114.554 0.044 0.000 2.851 383 T HA -0.140 4.259 4.350 0.082 0.000 0.262 383 T C 1.283 175.988 174.700 0.009 0.000 1.043 383 T CA 0.882 62.995 62.100 0.022 0.000 1.140 383 T CB -0.469 68.411 68.868 0.021 0.000 0.872 383 T HN 0.420 nan 8.240 nan 0.000 0.446 384 W N 2.352 123.563 121.300 -0.148 0.000 2.358 384 W HA -0.085 4.625 4.660 0.084 0.000 0.303 384 W C 2.446 178.914 176.519 -0.085 0.000 1.208 384 W CA 1.194 58.428 57.345 -0.186 0.000 1.274 384 W CB -0.490 28.718 29.460 -0.420 0.000 1.138 384 W HN 0.306 nan 8.180 nan 0.000 0.515 385 A N 0.808 123.690 122.820 0.104 0.000 1.940 385 A HA -0.256 4.113 4.320 0.082 0.000 0.219 385 A C 1.686 179.266 177.584 -0.007 0.000 1.176 385 A CA 2.164 54.243 52.037 0.070 0.000 0.631 385 A CB -1.017 18.061 19.000 0.130 0.000 0.814 385 A HN 0.254 nan 8.150 nan 0.000 0.446 386 D N -0.580 119.803 120.400 -0.028 0.000 2.144 386 D HA -0.101 4.588 4.640 0.082 0.000 0.200 386 D C 1.840 178.075 176.300 -0.109 0.000 0.978 386 D CA 1.167 55.145 54.000 -0.038 0.000 0.833 386 D CB -0.344 40.421 40.800 -0.058 0.000 0.961 386 D HN 0.379 nan 8.370 nan 0.000 0.470 387 L N 0.900 121.981 121.223 -0.237 0.000 2.083 387 L HA -0.124 4.265 4.340 0.082 0.000 0.209 387 L C 1.729 178.393 176.870 -0.344 0.000 1.083 387 L CA 1.340 55.978 54.840 -0.336 0.000 0.752 387 L CB -0.047 41.689 42.059 -0.539 0.000 0.899 387 L HN 0.013 nan 8.230 nan 0.000 0.433 388 V N -3.441 116.243 119.914 -0.385 0.000 3.121 388 V HA 0.215 4.385 4.120 0.082 0.000 0.344 388 V C 0.938 176.959 176.094 -0.121 0.000 1.390 388 V CA -0.687 61.452 62.300 -0.267 0.000 1.177 388 V CB -1.509 30.125 31.823 -0.316 0.000 1.163 388 V HN 0.366 nan 8.190 nan 0.000 0.484 389 H N 4.298 123.281 119.070 -0.145 0.000 3.140 389 H HA 0.076 4.682 4.556 0.082 0.000 0.316 389 H C -1.587 173.699 175.328 -0.070 0.000 0.986 389 H CA 0.299 56.294 56.048 -0.088 0.000 1.397 389 H CB 1.800 31.516 29.762 -0.077 0.000 1.377 389 H HN 0.348 nan 8.280 nan 0.000 0.585 390 P HA 0.075 nan 4.420 nan 0.000 0.266 390 P C 0.365 177.488 177.300 -0.295 0.000 1.381 390 P CA -0.169 62.485 63.100 -0.745 0.000 0.940 390 P CB 0.488 31.727 31.700 -0.769 0.000 1.435 391 D N 2.135 122.427 120.400 -0.180 0.000 2.200 391 D HA -0.196 4.494 4.640 0.082 0.000 0.192 391 D C 1.608 177.862 176.300 -0.076 0.000 1.008 391 D CA 2.054 55.995 54.000 -0.098 0.000 0.872 391 D CB -0.580 40.190 40.800 -0.049 0.000 0.923 391 D HN 0.270 nan 8.370 nan 0.000 0.447 392 A N -0.020 122.774 122.820 -0.043 0.000 2.460 392 A HA 0.075 4.444 4.320 0.082 0.000 0.258 392 A C 1.780 179.330 177.584 -0.057 0.000 1.300 392 A CA -0.048 51.975 52.037 -0.024 0.000 0.913 392 A CB -0.158 18.948 19.000 0.177 0.000 1.031 392 A HN 0.125 nan 8.150 nan 0.000 0.512 393 Q N 0.413 120.166 119.800 -0.077 0.000 2.077 393 Q HA -0.247 4.143 4.340 0.082 0.000 0.206 393 Q C 0.915 176.873 176.000 -0.069 0.000 0.989 393 Q CA 2.146 57.912 55.803 -0.062 0.000 0.853 393 Q CB -0.070 28.618 28.738 -0.083 0.000 0.907 393 Q HN 0.652 nan 8.270 nan 0.000 0.418 394 D N -0.037 120.306 120.400 -0.094 0.000 2.178 394 D HA -0.105 4.584 4.640 0.082 0.000 0.202 394 D C 1.953 178.169 176.300 -0.141 0.000 0.974 394 D CA 0.903 54.847 54.000 -0.092 0.000 0.841 394 D CB -0.048 40.705 40.800 -0.080 0.000 0.953 394 D HN 0.379 nan 8.370 nan 0.000 0.478 395 I N 0.606 121.027 120.570 -0.248 0.000 2.179 395 I HA -0.242 3.978 4.170 0.082 0.000 0.242 395 I C 2.423 178.362 176.117 -0.297 0.000 1.088 395 I CA 0.531 61.587 61.300 -0.407 0.000 1.357 395 I CB -0.144 37.418 38.000 -0.729 0.000 1.051 395 I HN -0.004 nan 8.210 nan 0.000 0.409 396 L N 0.990 122.103 121.223 -0.182 0.000 2.131 396 L HA -0.233 4.156 4.340 0.082 0.000 0.210 396 L C 1.789 178.620 176.870 -0.065 0.000 1.092 396 L CA 1.998 56.770 54.840 -0.114 0.000 0.759 396 L CB -0.746 41.292 42.059 -0.035 0.000 0.903 396 L HN 0.159 nan 8.230 nan 0.000 0.435 397 D N -1.382 118.988 120.400 -0.049 0.000 2.117 397 D HA -0.135 4.554 4.640 0.082 0.000 0.198 397 D C 2.095 178.390 176.300 -0.008 0.000 0.982 397 D CA 1.717 55.711 54.000 -0.010 0.000 0.828 397 D CB -0.216 40.578 40.800 -0.009 0.000 0.967 397 D HN 0.320 nan 8.370 nan 0.000 0.464 398 T N 1.010 115.541 114.554 -0.039 0.000 2.821 398 T HA -0.115 4.284 4.350 0.082 0.000 0.267 398 T C 1.874 176.560 174.700 -0.023 0.000 1.046 398 T CA 0.424 62.512 62.100 -0.020 0.000 1.139 398 T CB -0.287 68.570 68.868 -0.018 0.000 0.871 398 T HN 0.032 nan 8.240 nan 0.000 0.454 399 L N 1.697 122.872 121.223 -0.080 0.000 1.970 399 L HA -0.124 4.265 4.340 0.082 0.000 0.212 399 L C 2.306 179.205 176.870 0.049 0.000 1.071 399 L CA 1.898 56.691 54.840 -0.078 0.000 0.751 399 L CB -0.701 41.272 42.059 -0.143 0.000 0.889 399 L HN 0.255 nan 8.230 nan 0.000 0.432 400 E N -0.650 119.600 120.200 0.083 0.000 2.118 400 E HA -0.241 4.158 4.350 0.082 0.000 0.195 400 E C 1.773 178.443 176.600 0.118 0.000 0.992 400 E CA 1.334 57.808 56.400 0.123 0.000 0.804 400 E CB -0.222 29.550 29.700 0.121 0.000 0.741 400 E HN 0.592 nan 8.360 nan 0.000 0.458 401 D N 0.404 120.864 120.400 0.100 0.000 2.117 401 D HA -0.097 4.592 4.640 0.082 0.000 0.198 401 D C 1.598 178.008 176.300 0.184 0.000 0.982 401 D CA 0.715 54.785 54.000 0.118 0.000 0.828 401 D CB -0.296 40.552 40.800 0.081 0.000 0.967 401 D HN 0.094 nan 8.370 nan 0.000 0.464 402 N N 0.646 119.460 118.700 0.190 0.000 2.244 402 N HA -0.117 4.672 4.740 0.082 0.000 0.183 402 N C 1.746 177.527 175.510 0.452 0.000 1.016 402 N CA 0.362 53.605 53.050 0.322 0.000 0.866 402 N CB -0.115 38.570 38.487 0.331 0.000 0.980 402 N HN 0.128 nan 8.380 nan 0.000 0.430 403 R N 1.766 122.465 120.500 0.332 0.000 2.066 403 R HA -0.032 4.357 4.340 0.082 0.000 0.232 403 R C 1.375 177.842 176.300 0.279 0.000 1.131 403 R CA 1.266 57.559 56.100 0.320 0.000 0.955 403 R CB -0.200 30.218 30.300 0.196 0.000 0.851 403 R HN 0.360 nan 8.270 nan 0.000 0.432 404 E N -1.203 119.123 120.200 0.209 0.000 2.204 404 E HA -0.208 4.191 4.350 0.082 0.000 0.194 404 E C 1.617 178.309 176.600 0.152 0.000 0.989 404 E CA 0.974 57.464 56.400 0.149 0.000 0.824 404 E CB -0.241 29.528 29.700 0.115 0.000 0.756 404 E HN 0.407 nan 8.360 nan 0.000 0.477 405 W N 0.224 121.552 121.300 0.046 0.000 2.409 405 W HA -0.183 4.526 4.660 0.082 0.000 0.299 405 W C 1.547 178.030 176.519 -0.060 0.000 1.203 405 W CA 1.191 58.511 57.345 -0.042 0.000 1.298 405 W CB -0.251 29.135 29.460 -0.123 0.000 1.127 405 W HN 0.020 nan 8.180 nan 0.000 0.528 406 Y N 0.615 121.038 120.300 0.205 0.000 2.373 406 Y HA -0.198 4.402 4.550 0.082 0.000 0.293 406 Y C 2.565 178.412 175.900 -0.088 0.000 1.129 406 Y CA 1.927 60.038 58.100 0.018 0.000 1.226 406 Y CB -1.131 37.453 38.460 0.208 0.000 1.000 406 Y HN 0.052 nan 8.280 nan 0.000 0.549 407 Q N 0.575 120.444 119.800 0.114 0.000 2.096 407 Q HA -0.168 4.222 4.340 0.082 0.000 0.204 407 Q C 2.187 178.158 176.000 -0.050 0.000 0.982 407 Q CA 2.221 58.052 55.803 0.047 0.000 0.850 407 Q CB -0.493 28.277 28.738 0.054 0.000 0.901 407 Q HN 0.367 nan 8.270 nan 0.000 0.422 408 S N -2.128 113.483 115.700 -0.148 0.000 2.607 408 S HA 0.018 4.538 4.470 0.082 0.000 0.224 408 S C 1.179 175.603 174.600 -0.293 0.000 0.969 408 S CA 0.707 58.785 58.200 -0.205 0.000 0.927 408 S CB -0.048 63.014 63.200 -0.230 0.000 0.772 408 S HN 0.397 nan 8.310 nan 0.000 0.533 409 T N 1.490 115.849 114.554 -0.325 0.000 3.023 409 T HA 0.368 4.767 4.350 0.082 0.000 0.249 409 T C 0.666 175.295 174.700 -0.118 0.000 1.050 409 T CA -0.339 61.572 62.100 -0.315 0.000 1.088 409 T CB -0.284 68.319 68.868 -0.443 0.000 0.946 409 T HN 0.378 nan 8.240 nan 0.000 0.480 410 I N 4.966 125.504 120.570 -0.054 0.000 2.872 410 I HA 0.026 4.246 4.170 0.082 0.000 0.287 410 I C -1.903 174.205 176.117 -0.016 0.000 1.197 410 I CA -0.992 60.304 61.300 -0.006 0.000 1.390 410 I CB -0.001 38.008 38.000 0.016 0.000 1.400 410 I HN 0.056 nan 8.210 nan 0.000 0.544 411 P HA 0.213 nan 4.420 nan 0.000 0.287 411 P C -0.870 176.432 177.300 0.002 0.000 1.281 411 P CA -0.461 62.635 63.100 -0.007 0.000 0.781 411 P CB 1.059 32.758 31.700 -0.002 0.000 0.903 412 Q N 0.000 119.800 119.800 -0.001 0.000 2.315 412 Q HA 0.000 4.389 4.340 0.082 0.000 0.214 412 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 412 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481