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_A 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 0.000 176.081 176.117 -0.060 0.000 1.063 79 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 79 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 80 P HA 0.342 nan 4.420 nan 0.000 0.287 80 P C -0.646 176.596 177.300 -0.097 0.000 1.281 80 P CA -0.191 62.878 63.100 -0.052 0.000 0.781 80 P CB 0.743 32.433 31.700 -0.017 0.000 0.903 81 R N 3.496 123.904 120.500 -0.153 0.000 2.309 81 R HA 0.151 4.488 4.340 -0.004 0.000 0.331 81 R C -0.233 175.901 176.300 -0.277 0.000 1.116 81 R CA -0.317 55.560 56.100 -0.371 0.000 0.970 81 R CB -1.340 28.715 30.300 -0.408 0.000 1.024 81 R HN 0.472 nan 8.270 nan 0.000 0.472 82 F N 0.976 120.927 119.950 0.001 0.000 2.950 82 F HA -0.208 4.317 4.527 -0.004 0.000 0.334 82 F C 1.337 177.139 175.800 0.004 0.000 0.979 82 F CA 0.784 58.785 58.000 0.003 0.000 1.140 82 F CB -2.170 36.832 39.000 0.003 0.000 1.281 82 F HN 0.785 nan 8.300 nan 0.000 0.734 83 G N -1.009 107.869 108.800 0.131 0.000 2.200 83 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.268 83 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.268 83 G C 0.089 175.033 174.900 0.074 0.000 0.986 83 G CA 0.346 45.498 45.100 0.085 0.000 0.677 83 G HN 0.953 nan 8.290 nan 0.000 0.532 84 V N 0.968 120.931 119.914 0.083 0.000 2.398 84 V HA 0.362 4.480 4.120 -0.004 0.000 0.286 84 V C 0.945 177.057 176.094 0.030 0.000 1.026 84 V CA -1.057 61.282 62.300 0.065 0.000 0.868 84 V CB 1.492 33.373 31.823 0.096 0.000 0.982 84 V HN 0.440 nan 8.190 nan 0.000 0.443 85 K N 2.293 122.708 120.400 0.025 0.000 2.544 85 K HA 0.047 4.364 4.320 -0.004 0.000 0.274 85 K C 0.395 176.995 176.600 0.000 0.000 0.962 85 K CA 0.312 56.605 56.287 0.011 0.000 0.946 85 K CB -0.042 32.468 32.500 0.016 0.000 0.905 85 K HN 0.712 nan 8.250 nan 0.000 0.521 86 T N 1.344 115.893 114.554 -0.008 0.000 2.927 86 T HA 0.090 4.437 4.350 -0.004 0.000 0.281 86 T C 0.316 175.012 174.700 -0.006 0.000 0.998 86 T CA -0.785 61.307 62.100 -0.014 0.000 1.019 86 T CB 0.855 69.710 68.868 -0.022 0.000 1.061 86 T HN 0.384 nan 8.240 nan 0.000 0.518 87 E N 1.518 121.714 120.200 -0.007 0.000 2.368 87 E HA 0.092 4.439 4.350 -0.004 0.000 0.283 87 E C 0.505 177.103 176.600 -0.004 0.000 1.476 87 E CA 0.184 56.583 56.400 -0.002 0.000 1.786 87 E CB 0.237 29.936 29.700 -0.002 0.000 1.518 87 E HN 0.697 nan 8.360 nan 0.000 0.456 88 Q N -0.308 119.490 119.800 -0.004 0.000 2.135 88 Q HA -0.047 4.290 4.340 -0.004 0.000 0.175 88 Q C 1.310 177.309 176.000 -0.002 0.000 0.703 88 Q CA -0.029 55.772 55.803 -0.004 0.000 0.834 88 Q CB 0.030 28.762 28.738 -0.009 0.000 1.229 88 Q HN 0.197 nan 8.270 nan 0.000 0.388 89 E N 0.649 120.846 120.200 -0.005 0.000 2.268 89 E HA -0.195 4.152 4.350 -0.004 0.000 0.195 89 E C 1.159 177.762 176.600 0.005 0.000 0.995 89 E CA 1.577 57.975 56.400 -0.003 0.000 0.836 89 E CB 0.151 29.846 29.700 -0.009 0.000 0.763 89 E HN 0.352 nan 8.360 nan 0.000 0.491 90 D N -0.454 119.950 120.400 0.007 0.000 2.137 90 D HA -0.115 4.522 4.640 -0.004 0.000 0.202 90 D C 1.906 178.214 176.300 0.015 0.000 0.970 90 D CA 1.114 55.121 54.000 0.012 0.000 0.837 90 D CB 0.046 40.853 40.800 0.012 0.000 0.981 90 D HN 0.093 nan 8.370 nan 0.000 0.475 91 V N 1.042 120.963 119.914 0.012 0.000 2.490 91 V HA -0.164 3.953 4.120 -0.004 0.000 0.250 91 V C 2.617 178.724 176.094 0.021 0.000 1.061 91 V CA 1.183 63.493 62.300 0.017 0.000 1.064 91 V CB -0.507 31.324 31.823 0.013 0.000 0.670 91 V HN 0.351 nan 8.190 nan 0.000 0.461 92 L N 0.147 121.379 121.223 0.015 0.000 2.027 92 L HA -0.148 4.189 4.340 -0.004 0.000 0.206 92 L C 2.615 179.497 176.870 0.019 0.000 1.074 92 L CA 1.831 56.681 54.840 0.015 0.000 0.745 92 L CB -0.551 41.512 42.059 0.007 0.000 0.898 92 L HN 0.350 nan 8.230 nan 0.000 0.433 93 A N 0.104 122.935 122.820 0.020 0.000 1.908 93 A HA -0.263 4.055 4.320 -0.004 0.000 0.218 93 A C 2.213 179.811 177.584 0.023 0.000 1.181 93 A CA 2.023 54.075 52.037 0.024 0.000 0.627 93 A CB -0.426 18.589 19.000 0.025 0.000 0.818 93 A HN 0.472 nan 8.150 nan 0.000 0.445 94 K N -0.742 119.672 120.400 0.023 0.000 2.217 94 K HA -0.051 4.267 4.320 -0.004 0.000 0.202 94 K C 1.716 178.330 176.600 0.023 0.000 1.051 94 K CA 0.934 57.235 56.287 0.023 0.000 0.952 94 K CB -0.009 32.506 32.500 0.025 0.000 0.736 94 K HN 0.369 nan 8.250 nan 0.000 0.453 95 E N 0.944 121.161 120.200 0.028 0.000 2.152 95 E HA -0.059 4.289 4.350 -0.004 0.000 0.192 95 E C 1.583 178.183 176.600 -0.000 0.000 0.983 95 E CA 0.718 57.135 56.400 0.029 0.000 0.818 95 E CB 0.081 29.813 29.700 0.054 0.000 0.758 95 E HN 0.287 nan 8.360 nan 0.000 0.467 96 L N 0.995 122.223 121.223 0.009 0.000 2.675 96 L HA -0.012 4.325 4.340 -0.004 0.000 0.239 96 L C 1.546 178.424 176.870 0.012 0.000 1.151 96 L CA 0.291 55.136 54.840 0.008 0.000 0.905 96 L CB -0.075 41.994 42.059 0.016 0.000 1.057 96 L HN -0.013 nan 8.230 nan 0.000 0.435 97 E N -0.470 119.734 120.200 0.007 0.000 2.474 97 E HA -0.062 4.285 4.350 -0.004 0.000 0.194 97 E C 0.368 176.973 176.600 0.010 0.000 1.041 97 E CA 0.114 56.522 56.400 0.014 0.000 0.874 97 E CB 0.375 30.084 29.700 0.014 0.000 0.914 97 E HN 0.383 nan 8.360 nan 0.000 0.498 98 D N 0.120 120.514 120.400 -0.011 0.000 2.388 98 D HA 0.008 4.645 4.640 -0.004 0.000 0.221 98 D C 1.474 177.779 176.300 0.009 0.000 1.133 98 D CA 0.124 54.112 54.000 -0.021 0.000 0.831 98 D CB 0.878 41.620 40.800 -0.095 0.000 0.962 98 D HN -0.003 nan 8.370 nan 0.000 0.502 99 V N 0.913 120.852 119.914 0.041 0.000 2.469 99 V HA -0.213 3.905 4.120 -0.004 0.000 0.251 99 V C 1.649 177.849 176.094 0.177 0.000 1.064 99 V CA 1.182 63.537 62.300 0.091 0.000 1.066 99 V CB -0.395 31.481 31.823 0.088 0.000 0.667 99 V HN 0.267 nan 8.190 nan 0.000 0.461 100 N N 0.327 119.113 118.700 0.144 0.000 2.370 100 N HA 0.078 4.816 4.740 -0.004 0.000 0.198 100 N C 0.285 175.844 175.510 0.083 0.000 1.156 100 N CA 0.306 53.418 53.050 0.104 0.000 0.839 100 N CB 0.199 38.730 38.487 0.074 0.000 0.989 100 N HN 0.582 nan 8.380 nan 0.000 0.468 101 K N -0.093 120.362 120.400 0.093 0.000 2.270 101 K HA 0.188 4.506 4.320 -0.004 0.000 0.255 101 K C -0.536 176.164 176.600 0.167 0.000 0.936 101 K CA -0.691 55.664 56.287 0.113 0.000 0.809 101 K CB 1.971 34.505 32.500 0.057 0.000 1.131 101 K HN 0.062 nan 8.250 nan 0.000 0.427 102 W N 1.956 123.244 121.300 -0.021 0.000 2.251 102 W HA 0.078 4.735 4.660 -0.005 0.000 0.327 102 W C 0.566 177.072 176.519 -0.022 0.000 1.361 102 W CA 1.472 58.803 57.345 -0.024 0.000 1.234 102 W CB 0.775 30.213 29.460 -0.038 0.000 1.212 102 W HN 0.978 nan 8.180 nan 0.000 0.557 103 G N 4.136 112.827 108.800 -0.182 0.000 2.131 103 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.201 103 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.201 103 G C -0.519 174.337 174.900 -0.073 0.000 1.000 103 G CA -0.234 44.813 45.100 -0.089 0.000 0.680 103 G HN 0.580 nan 8.290 nan 0.000 0.514 104 L N 1.168 122.324 121.223 -0.112 0.000 2.514 104 L HA 0.378 4.715 4.340 -0.004 0.000 0.280 104 L C 1.030 177.874 176.870 -0.043 0.000 1.223 104 L CA 0.138 54.899 54.840 -0.133 0.000 0.864 104 L CB 0.049 42.052 42.059 -0.093 0.000 1.118 104 L HN 0.352 nan 8.230 nan 0.000 0.494 105 H N 4.333 123.399 119.070 -0.007 0.000 3.195 105 H HA 0.031 4.584 4.556 -0.005 0.000 0.241 105 H C 1.178 176.493 175.328 -0.022 0.000 1.823 105 H CA -0.018 56.035 56.048 0.008 0.000 1.466 105 H CB 0.356 30.125 29.762 0.012 0.000 1.819 105 H HN 0.634 nan 8.280 nan 0.000 0.575 106 V N 1.956 121.882 119.914 0.019 0.000 2.407 106 V HA -0.267 3.851 4.120 -0.004 0.000 0.248 106 V C 1.486 177.463 176.094 -0.195 0.000 1.055 106 V CA 1.712 63.934 62.300 -0.130 0.000 1.049 106 V CB -0.460 31.230 31.823 -0.223 0.000 0.662 106 V HN 0.547 nan 8.190 nan 0.000 0.455 107 F N 0.474 120.385 119.950 -0.065 0.000 2.234 107 F HA -0.024 4.501 4.527 -0.004 0.000 0.299 107 F C 2.577 178.327 175.800 -0.083 0.000 1.087 107 F CA 2.009 59.932 58.000 -0.128 0.000 1.340 107 F CB -0.499 38.368 39.000 -0.221 0.000 1.031 107 F HN 0.081 nan 8.300 nan 0.000 0.500 108 R N 0.774 121.344 120.500 0.118 0.000 2.057 108 R HA -0.100 4.237 4.340 -0.004 0.000 0.229 108 R C 2.284 178.605 176.300 0.035 0.000 1.136 108 R CA 1.402 57.538 56.100 0.059 0.000 0.952 108 R CB -0.512 29.820 30.300 0.054 0.000 0.848 108 R HN 0.229 nan 8.270 nan 0.000 0.430 109 I N 1.041 121.630 120.570 0.032 0.000 2.248 109 I HA -0.320 3.847 4.170 -0.004 0.000 0.248 109 I C 2.473 178.579 176.117 -0.019 0.000 1.107 109 I CA 1.379 62.681 61.300 0.003 0.000 1.373 109 I CB -0.378 37.614 38.000 -0.013 0.000 1.055 109 I HN 0.356 nan 8.210 nan 0.000 0.418 110 A N 0.517 123.318 122.820 -0.030 0.000 1.902 110 A HA -0.208 4.109 4.320 -0.004 0.000 0.217 110 A C 2.211 179.786 177.584 -0.015 0.000 1.181 110 A CA 1.613 53.627 52.037 -0.037 0.000 0.623 110 A CB -0.488 18.485 19.000 -0.046 0.000 0.818 110 A HN 0.473 nan 8.150 nan 0.000 0.443 111 E N 0.031 120.231 120.200 0.001 0.000 2.047 111 E HA -0.130 4.217 4.350 -0.004 0.000 0.191 111 E C 2.016 178.611 176.600 -0.009 0.000 0.987 111 E CA 1.133 57.531 56.400 -0.003 0.000 0.799 111 E CB -0.379 29.320 29.700 -0.002 0.000 0.752 111 E HN 0.613 nan 8.360 nan 0.000 0.449 112 L N 1.375 122.595 121.223 -0.005 0.000 2.042 112 L HA -0.154 4.183 4.340 -0.004 0.000 0.210 112 L C 2.609 179.471 176.870 -0.013 0.000 1.076 112 L CA 1.442 56.278 54.840 -0.007 0.000 0.749 112 L CB -0.555 41.505 42.059 0.001 0.000 0.893 112 L HN 0.173 nan 8.230 nan 0.000 0.432 113 S N -0.365 115.324 115.700 -0.017 0.000 2.660 113 S HA 0.129 4.596 4.470 -0.004 0.000 0.223 113 S C 1.384 175.967 174.600 -0.028 0.000 0.963 113 S CA 0.265 58.450 58.200 -0.025 0.000 0.932 113 S CB -0.073 63.108 63.200 -0.031 0.000 0.775 113 S HN 0.574 nan 8.310 nan 0.000 0.531 114 G N 1.762 110.548 108.800 -0.024 0.000 2.198 114 G HA2 -0.330 3.627 3.960 -0.004 0.000 0.257 114 G HA3 -0.330 3.627 3.960 -0.004 0.000 0.257 114 G C 0.212 175.096 174.900 -0.026 0.000 1.042 114 G CA 0.068 45.154 45.100 -0.024 0.000 0.791 114 G HN 1.092 nan 8.290 nan 0.000 0.502 115 N N -1.382 117.302 118.700 -0.026 0.000 2.816 115 N HA -0.172 4.565 4.740 -0.004 0.000 0.247 115 N C 0.670 176.155 175.510 -0.042 0.000 1.100 115 N CA 1.506 54.538 53.050 -0.029 0.000 0.687 115 N CB -0.630 37.846 38.487 -0.019 0.000 1.003 115 N HN 0.712 nan 8.380 nan 0.000 0.554 116 R N -0.224 120.247 120.500 -0.049 0.000 2.776 116 R HA 0.219 4.556 4.340 -0.004 0.000 0.391 116 R C -1.758 174.499 176.300 -0.071 0.000 1.116 116 R CA -0.756 55.307 56.100 -0.061 0.000 1.056 116 R CB 0.808 31.076 30.300 -0.054 0.000 1.369 116 R HN 0.340 nan 8.270 nan 0.000 0.590 117 P HA -0.159 nan 4.420 nan 0.000 0.217 117 P C 1.362 178.595 177.300 -0.112 0.000 1.150 117 P CA 0.694 63.736 63.100 -0.097 0.000 0.832 117 P CB 0.409 32.035 31.700 -0.123 0.000 0.787 118 L N 0.107 121.243 121.223 -0.144 0.000 2.027 118 L HA -0.055 4.283 4.340 -0.004 0.000 0.206 118 L C 2.335 179.141 176.870 -0.106 0.000 1.074 118 L CA 2.232 56.976 54.840 -0.161 0.000 0.745 118 L CB -1.660 40.256 42.059 -0.239 0.000 0.898 118 L HN -0.091 nan 8.230 nan 0.000 0.433 119 T N -0.669 113.829 114.554 -0.093 0.000 2.708 119 T HA -0.165 4.183 4.350 -0.004 0.000 0.266 119 T C 1.925 176.602 174.700 -0.037 0.000 1.037 119 T CA 2.002 64.058 62.100 -0.074 0.000 1.146 119 T CB -0.572 68.247 68.868 -0.081 0.000 0.865 119 T HN 0.389 nan 8.240 nan 0.000 0.435 120 V N 0.103 119.997 119.914 -0.033 0.000 2.453 120 V HA -0.011 4.106 4.120 -0.004 0.000 0.247 120 V C 2.251 178.364 176.094 0.032 0.000 1.048 120 V CA 1.293 63.598 62.300 0.009 0.000 1.049 120 V CB -1.031 30.788 31.823 -0.007 0.000 0.672 120 V HN 0.443 nan 8.190 nan 0.000 0.457 121 I N -0.571 119.993 120.570 -0.011 0.000 2.315 121 I HA -0.138 4.030 4.170 -0.004 0.000 0.248 121 I C 2.831 178.948 176.117 0.000 0.000 1.117 121 I CA 1.566 62.856 61.300 -0.017 0.000 1.404 121 I CB -0.310 37.661 38.000 -0.049 0.000 1.071 121 I HN 0.237 nan 8.210 nan 0.000 0.419 122 M N -0.315 119.290 119.600 0.008 0.000 2.132 122 M HA -0.234 4.244 4.480 -0.004 0.000 0.263 122 M C 2.473 178.812 176.300 0.064 0.000 1.065 122 M CA 1.872 57.198 55.300 0.044 0.000 1.122 122 M CB -1.311 31.268 32.600 -0.036 0.000 1.365 122 M HN 0.302 nan 8.290 nan 0.000 0.411 123 H N 0.251 119.284 119.070 -0.062 0.000 2.353 123 H HA -0.086 4.467 4.556 -0.005 0.000 0.300 123 H C 1.743 177.098 175.328 0.044 0.000 1.090 123 H CA 2.500 58.526 56.048 -0.036 0.000 1.327 123 H CB -0.071 29.662 29.762 -0.047 0.000 1.383 123 H HN 0.257 nan 8.280 nan 0.000 0.508 124 T N 0.655 115.213 114.554 0.007 0.000 2.684 124 T HA -0.131 4.216 4.350 -0.004 0.000 0.267 124 T C 2.200 176.854 174.700 -0.076 0.000 1.036 124 T CA 1.708 63.779 62.100 -0.049 0.000 1.148 124 T CB -0.253 68.613 68.868 -0.004 0.000 0.863 124 T HN 0.305 nan 8.240 nan 0.000 0.436 125 I N -0.185 120.346 120.570 -0.066 0.000 2.252 125 I HA -0.093 4.075 4.170 -0.004 0.000 0.245 125 I C 2.045 178.165 176.117 0.005 0.000 1.102 125 I CA 1.171 62.376 61.300 -0.159 0.000 1.385 125 I CB -0.333 37.514 38.000 -0.255 0.000 1.064 125 I HN 0.130 nan 8.210 nan 0.000 0.414 126 F N 1.107 120.991 119.950 -0.110 0.000 2.134 126 F HA -0.224 4.300 4.527 -0.005 0.000 0.299 126 F C 2.761 178.516 175.800 -0.074 0.000 1.097 126 F CA 1.394 59.366 58.000 -0.046 0.000 1.264 126 F CB -0.596 38.396 39.000 -0.013 0.000 1.001 126 F HN 0.078 nan 8.300 nan 0.000 0.479 127 Q N -0.026 119.782 119.800 0.014 0.000 2.020 127 Q HA -0.249 4.089 4.340 -0.004 0.000 0.202 127 Q C 2.277 178.264 176.000 -0.022 0.000 0.982 127 Q CA 1.807 57.574 55.803 -0.059 0.000 0.838 127 Q CB -0.616 28.014 28.738 -0.181 0.000 0.899 127 Q HN 0.528 nan 8.270 nan 0.000 0.423 128 E N 0.681 120.867 120.200 -0.024 0.000 2.077 128 E HA -0.155 4.192 4.350 -0.004 0.000 0.193 128 E C 1.568 178.183 176.600 0.025 0.000 0.989 128 E CA 0.849 57.253 56.400 0.007 0.000 0.800 128 E CB 0.120 29.834 29.700 0.024 0.000 0.746 128 E HN 0.148 nan 8.360 nan 0.000 0.452 129 R N 0.289 120.798 120.500 0.014 0.000 2.319 129 R HA -0.022 4.316 4.340 -0.004 0.000 0.204 129 R C 0.097 176.394 176.300 -0.005 0.000 0.954 129 R CA 0.664 56.775 56.100 0.018 0.000 1.066 129 R CB 0.003 30.303 30.300 0.001 0.000 0.991 129 R HN 0.188 nan 8.270 nan 0.000 0.486 130 D N 0.069 120.469 120.400 -0.001 0.000 2.882 130 D HA -0.194 4.443 4.640 -0.004 0.000 0.229 130 D C 0.531 176.829 176.300 -0.003 0.000 1.167 130 D CA 0.469 54.468 54.000 -0.002 0.000 0.759 130 D CB -0.959 39.832 40.800 -0.015 0.000 1.088 130 D HN 0.272 nan 8.370 nan 0.000 0.425 131 L N -0.768 120.460 121.223 0.009 0.000 2.201 131 L HA -0.136 4.202 4.340 -0.004 0.000 0.212 131 L C 2.335 179.338 176.870 0.222 0.000 1.105 131 L CA 0.689 55.569 54.840 0.066 0.000 0.775 131 L CB -0.282 41.625 42.059 -0.253 0.000 0.913 131 L HN 0.222 nan 8.230 nan 0.000 0.440 132 L N -0.415 120.938 121.223 0.218 0.000 2.056 132 L HA -0.176 4.161 4.340 -0.004 0.000 0.207 132 L C 2.533 179.478 176.870 0.126 0.000 1.078 132 L CA 1.640 56.613 54.840 0.222 0.000 0.749 132 L CB -0.513 41.655 42.059 0.182 0.000 0.901 132 L HN 0.084 nan 8.230 nan 0.000 0.433 133 K N -1.002 119.432 120.400 0.056 0.000 2.062 133 K HA -0.068 4.249 4.320 -0.004 0.000 0.205 133 K C 2.088 178.653 176.600 -0.059 0.000 1.051 133 K CA 1.578 57.869 56.287 0.007 0.000 0.941 133 K CB -0.274 32.221 32.500 -0.008 0.000 0.719 133 K HN 0.248 nan 8.250 nan 0.000 0.440 134 T N 0.551 115.014 114.554 -0.151 0.000 2.788 134 T HA -0.092 4.256 4.350 -0.004 0.000 0.268 134 T C 0.947 175.313 174.700 -0.558 0.000 1.044 134 T CA 1.213 63.068 62.100 -0.407 0.000 1.139 134 T CB -0.094 68.402 68.868 -0.620 0.000 0.867 134 T HN 0.076 nan 8.240 nan 0.000 0.454 135 F N 0.608 120.583 119.950 0.041 0.000 2.639 135 F HA 0.402 4.927 4.527 -0.003 0.000 0.302 135 F C 0.454 176.294 175.800 0.068 0.000 1.097 135 F CA -0.871 57.165 58.000 0.059 0.000 1.294 135 F CB -0.149 38.905 39.000 0.089 0.000 1.027 135 F HN -0.159 nan 8.300 nan 0.000 0.550 136 K N 1.017 121.504 120.400 0.145 0.000 3.490 136 K HA -0.209 4.109 4.320 -0.004 0.000 0.273 136 K C -0.597 176.082 176.600 0.132 0.000 0.916 136 K CA 0.538 56.891 56.287 0.111 0.000 0.718 136 K CB -1.923 30.624 32.500 0.079 0.000 1.477 136 K HN 0.386 nan 8.250 nan 0.000 0.452 137 I N 2.137 122.803 120.570 0.160 0.000 2.304 137 I HA 0.191 4.358 4.170 -0.004 0.000 0.291 137 I C -1.635 174.537 176.117 0.093 0.000 1.018 137 I CA -2.335 59.044 61.300 0.131 0.000 1.260 137 I CB 0.853 38.964 38.000 0.183 0.000 1.390 137 I HN 0.003 nan 8.210 nan 0.000 0.475 138 P HA -0.007 nan 4.420 nan 0.000 0.271 138 P C 1.126 178.456 177.300 0.049 0.000 1.216 138 P CA -0.219 62.911 63.100 0.050 0.000 0.771 138 P CB 1.118 32.839 31.700 0.034 0.000 0.864 139 V N 0.686 120.638 119.914 0.062 0.000 2.282 139 V HA -0.291 3.826 4.120 -0.004 0.000 0.249 139 V C 1.513 177.626 176.094 0.031 0.000 1.057 139 V CA 2.220 64.563 62.300 0.072 0.000 1.032 139 V CB -1.557 30.321 31.823 0.092 0.000 0.645 139 V HN 0.279 nan 8.190 nan 0.000 0.447 140 D N 0.743 121.154 120.400 0.018 0.000 2.123 140 D HA -0.133 4.504 4.640 -0.004 0.000 0.196 140 D C 2.350 178.650 176.300 0.001 0.000 0.992 140 D CA 2.253 56.254 54.000 0.002 0.000 0.833 140 D CB -0.787 40.017 40.800 0.006 0.000 0.954 140 D HN 0.592 nan 8.370 nan 0.000 0.455 141 T N 0.942 115.499 114.554 0.005 0.000 2.777 141 T HA -0.117 4.230 4.350 -0.004 0.000 0.266 141 T C 1.901 176.601 174.700 -0.001 0.000 1.040 141 T CA 0.513 62.614 62.100 0.000 0.000 1.141 141 T CB -0.302 68.558 68.868 -0.014 0.000 0.868 141 T HN 0.038 nan 8.240 nan 0.000 0.444 142 L N 1.104 122.317 121.223 -0.016 0.000 2.027 142 L HA 0.086 4.423 4.340 -0.004 0.000 0.206 142 L C 2.162 179.020 176.870 -0.020 0.000 1.074 142 L CA 1.515 56.328 54.840 -0.046 0.000 0.745 142 L CB -0.626 41.396 42.059 -0.062 0.000 0.898 142 L HN 0.250 nan 8.230 nan 0.000 0.433 143 I N -1.049 119.503 120.570 -0.029 0.000 2.226 143 I HA -0.303 3.865 4.170 -0.004 0.000 0.245 143 I C 2.211 178.305 176.117 -0.039 0.000 1.100 143 I CA 1.697 62.960 61.300 -0.061 0.000 1.374 143 I CB -0.817 37.125 38.000 -0.098 0.000 1.057 143 I HN 0.286 nan 8.210 nan 0.000 0.413 144 T N 0.037 114.584 114.554 -0.012 0.000 2.746 144 T HA -0.255 4.093 4.350 -0.004 0.000 0.267 144 T C 1.781 176.483 174.700 0.004 0.000 1.039 144 T CA 1.639 63.737 62.100 -0.003 0.000 1.142 144 T CB -0.483 68.393 68.868 0.012 0.000 0.866 144 T HN 0.367 nan 8.240 nan 0.000 0.444 145 Y N 1.849 122.106 120.300 -0.072 0.000 2.145 145 Y HA -0.064 4.482 4.550 -0.006 0.000 0.286 145 Y C 2.038 177.902 175.900 -0.060 0.000 1.145 145 Y CA 1.067 59.123 58.100 -0.073 0.000 1.148 145 Y CB -0.592 37.801 38.460 -0.112 0.000 0.981 145 Y HN 0.101 nan 8.280 nan 0.000 0.507 146 L N -0.426 120.757 121.223 -0.067 0.000 2.013 146 L HA -0.331 4.006 4.340 -0.004 0.000 0.212 146 L C 2.593 179.352 176.870 -0.184 0.000 1.073 146 L CA 2.096 56.853 54.840 -0.140 0.000 0.753 146 L CB -0.633 41.383 42.059 -0.070 0.000 0.890 146 L HN 0.352 nan 8.230 nan 0.000 0.432 147 M N -1.125 118.399 119.600 -0.126 0.000 2.159 147 M HA -0.170 4.307 4.480 -0.004 0.000 0.263 147 M C 2.242 178.491 176.300 -0.085 0.000 1.063 147 M CA 1.830 57.076 55.300 -0.090 0.000 1.110 147 M CB -0.511 32.052 32.600 -0.063 0.000 1.374 147 M HN 0.250 nan 8.290 nan 0.000 0.411 148 T N 0.950 115.420 114.554 -0.140 0.000 2.777 148 T HA -0.109 4.239 4.350 -0.004 0.000 0.266 148 T C 1.663 176.284 174.700 -0.133 0.000 1.040 148 T CA 1.022 63.060 62.100 -0.103 0.000 1.141 148 T CB -0.244 68.531 68.868 -0.155 0.000 0.868 148 T HN 0.236 nan 8.240 nan 0.000 0.444 149 L N 1.458 122.439 121.223 -0.402 0.000 2.017 149 L HA -0.011 4.326 4.340 -0.004 0.000 0.208 149 L C 2.447 179.339 176.870 0.038 0.000 1.073 149 L CA 1.961 56.608 54.840 -0.322 0.000 0.745 149 L CB -0.630 41.125 42.059 -0.506 0.000 0.894 149 L HN 0.244 nan 8.230 nan 0.000 0.432 150 E N -0.852 119.348 120.200 0.000 0.000 2.110 150 E HA -0.257 4.091 4.350 -0.004 0.000 0.193 150 E C 1.656 178.343 176.600 0.145 0.000 0.988 150 E CA 1.401 57.843 56.400 0.070 0.000 0.804 150 E CB -0.076 29.594 29.700 -0.050 0.000 0.745 150 E HN 0.522 nan 8.360 nan 0.000 0.458 151 D N -0.451 120.012 120.400 0.105 0.000 2.265 151 D HA -0.140 4.498 4.640 -0.004 0.000 0.208 151 D C 0.944 177.269 176.300 0.043 0.000 0.977 151 D CA 0.987 55.030 54.000 0.072 0.000 0.871 151 D CB -0.130 40.706 40.800 0.059 0.000 0.925 151 D HN 0.373 nan 8.370 nan 0.000 0.485 152 H N -1.812 117.290 119.070 0.054 0.000 2.526 152 H HA 0.150 4.704 4.556 -0.005 0.000 0.274 152 H C -0.315 175.040 175.328 0.045 0.000 0.999 152 H CA -0.080 55.990 56.048 0.038 0.000 1.157 152 H CB -0.112 29.623 29.762 -0.045 0.000 1.407 152 H HN 0.093 nan 8.280 nan 0.000 0.568 153 Y N 0.412 120.789 120.300 0.127 0.000 2.335 153 Y HA 0.169 4.718 4.550 -0.003 0.000 0.323 153 Y C 0.593 176.634 175.900 0.236 0.000 1.224 153 Y CA -0.511 57.655 58.100 0.111 0.000 1.241 153 Y CB 0.646 39.116 38.460 0.017 0.000 1.235 153 Y HN 0.228 nan 8.280 nan 0.000 0.492 154 H N 1.572 120.730 119.070 0.147 0.000 2.668 154 H HA 0.305 4.857 4.556 -0.006 0.000 0.303 154 H C 0.328 175.713 175.328 0.095 0.000 1.074 154 H CA -0.137 55.968 56.048 0.096 0.000 1.406 154 H CB 1.390 31.206 29.762 0.090 0.000 1.442 154 H HN 0.930 nan 8.280 nan 0.000 0.482 155 A N 3.236 126.155 122.820 0.165 0.000 2.015 155 A HA -0.160 4.158 4.320 -0.004 0.000 0.219 155 A C 1.605 179.243 177.584 0.091 0.000 1.163 155 A CA 1.228 53.325 52.037 0.100 0.000 0.646 155 A CB -0.099 18.931 19.000 0.050 0.000 0.806 155 A HN 0.845 nan 8.150 nan 0.000 0.448 156 D N -0.432 120.028 120.400 0.100 0.000 2.352 156 D HA 0.130 4.767 4.640 -0.004 0.000 0.236 156 D C -0.257 176.110 176.300 0.111 0.000 1.148 156 D CA 0.044 54.094 54.000 0.082 0.000 0.844 156 D CB -0.118 40.715 40.800 0.055 0.000 0.933 156 D HN 0.095 nan 8.370 nan 0.000 0.507 157 V N 1.012 121.009 119.914 0.137 0.000 2.448 157 V HA 0.434 4.551 4.120 -0.004 0.000 0.295 157 V C 1.219 177.368 176.094 0.091 0.000 1.025 157 V CA -0.446 61.930 62.300 0.126 0.000 0.859 157 V CB 1.470 33.387 31.823 0.158 0.000 0.988 157 V HN 0.201 nan 8.190 nan 0.000 0.431 158 A N 4.119 126.979 122.820 0.067 0.000 1.898 158 A HA -0.143 4.174 4.320 -0.004 0.000 0.216 158 A C 1.698 179.341 177.584 0.098 0.000 1.181 158 A CA 1.874 53.947 52.037 0.059 0.000 0.620 158 A CB -0.278 18.739 19.000 0.028 0.000 0.819 158 A HN 0.902 nan 8.150 nan 0.000 0.442 159 Y N -0.827 119.411 120.300 -0.104 0.000 2.439 159 Y HA 0.189 4.736 4.550 -0.005 0.000 0.281 159 Y C 0.851 176.592 175.900 -0.265 0.000 1.145 159 Y CA 0.606 58.587 58.100 -0.198 0.000 1.252 159 Y CB 0.029 38.175 38.460 -0.524 0.000 1.271 159 Y HN 0.374 nan 8.280 nan 0.000 0.516 160 H N 2.001 121.034 119.070 -0.063 0.000 3.680 160 H HA 0.152 4.706 4.556 -0.003 0.000 0.204 160 H C -0.758 174.597 175.328 0.045 0.000 1.738 160 H CA 0.083 56.046 56.048 -0.142 0.000 1.409 160 H CB -1.144 28.318 29.762 -0.500 0.000 1.730 160 H HN 0.396 nan 8.280 nan 0.000 0.684 161 N N -0.912 117.876 118.700 0.146 0.000 3.091 161 N HA 0.048 4.785 4.740 -0.004 0.000 0.329 161 N C 1.001 176.498 175.510 -0.023 0.000 1.430 161 N CA -0.970 52.215 53.050 0.224 0.000 0.755 161 N CB 0.418 38.980 38.487 0.125 0.000 1.626 161 N HN 0.111 nan 8.380 nan 0.000 0.614 162 N N 0.174 118.763 118.700 -0.186 0.000 2.289 162 N HA -0.145 4.592 4.740 -0.004 0.000 0.184 162 N C 1.119 176.412 175.510 -0.362 0.000 1.016 162 N CA 1.184 53.905 53.050 -0.549 0.000 0.872 162 N CB -0.431 37.879 38.487 -0.295 0.000 0.973 162 N HN 0.657 nan 8.380 nan 0.000 0.433 163 I N 0.554 121.022 120.570 -0.169 0.000 2.202 163 I HA -0.223 3.945 4.170 -0.004 0.000 0.242 163 I C 2.648 178.723 176.117 -0.070 0.000 1.091 163 I CA 1.393 62.621 61.300 -0.121 0.000 1.368 163 I CB -0.604 37.342 38.000 -0.090 0.000 1.058 163 I HN 0.174 nan 8.210 nan 0.000 0.410 164 H N 1.639 120.595 119.070 -0.190 0.000 2.387 164 H HA -0.117 4.436 4.556 -0.005 0.000 0.299 164 H C 2.121 177.243 175.328 -0.342 0.000 1.090 164 H CA 1.702 57.454 56.048 -0.492 0.000 1.332 164 H CB -0.036 29.297 29.762 -0.714 0.000 1.386 164 H HN 0.280 nan 8.280 nan 0.000 0.516 165 A N 0.962 123.500 122.820 -0.469 0.000 1.877 165 A HA -0.047 4.270 4.320 -0.004 0.000 0.216 165 A C 2.680 180.048 177.584 -0.359 0.000 1.186 165 A CA 1.878 53.633 52.037 -0.469 0.000 0.620 165 A CB -1.440 17.077 19.000 -0.804 0.000 0.822 165 A HN 0.629 nan 8.150 nan 0.000 0.443 166 A N -0.111 122.509 122.820 -0.333 0.000 1.902 166 A HA -0.214 4.104 4.320 -0.004 0.000 0.217 166 A C 1.853 179.305 177.584 -0.219 0.000 1.181 166 A CA 2.259 54.157 52.037 -0.232 0.000 0.623 166 A CB -0.729 18.151 19.000 -0.201 0.000 0.818 166 A HN 0.549 nan 8.150 nan 0.000 0.443 167 D N -0.363 119.879 120.400 -0.264 0.000 2.104 167 D HA -0.131 4.507 4.640 -0.004 0.000 0.194 167 D C 1.793 177.897 176.300 -0.326 0.000 0.994 167 D CA 1.708 55.540 54.000 -0.281 0.000 0.830 167 D CB -0.185 40.410 40.800 -0.341 0.000 0.959 167 D HN 0.145 nan 8.370 nan 0.000 0.452 168 V N -0.210 119.460 119.914 -0.405 0.000 2.490 168 V HA -0.175 3.942 4.120 -0.004 0.000 0.250 168 V C 2.610 178.571 176.094 -0.222 0.000 1.061 168 V CA 1.082 63.161 62.300 -0.368 0.000 1.064 168 V CB -0.242 31.273 31.823 -0.512 0.000 0.670 168 V HN 0.142 nan 8.190 nan 0.000 0.461 169 V N -0.305 119.507 119.914 -0.170 0.000 2.270 169 V HA -0.271 3.846 4.120 -0.004 0.000 0.245 169 V C 2.532 178.619 176.094 -0.011 0.000 1.043 169 V CA 2.264 64.521 62.300 -0.071 0.000 1.014 169 V CB -0.582 31.209 31.823 -0.053 0.000 0.645 169 V HN 0.545 nan 8.190 nan 0.000 0.447 170 Q N -0.269 119.508 119.800 -0.039 0.000 2.170 170 Q HA -0.172 4.166 4.340 -0.004 0.000 0.203 170 Q C 2.343 178.377 176.000 0.057 0.000 0.976 170 Q CA 2.061 57.883 55.803 0.033 0.000 0.858 170 Q CB -0.114 28.605 28.738 -0.031 0.000 0.907 170 Q HN 0.636 nan 8.270 nan 0.000 0.433 171 S N -0.192 115.467 115.700 -0.067 0.000 2.371 171 S HA -0.077 4.390 4.470 -0.004 0.000 0.224 171 S C 1.937 176.629 174.600 0.154 0.000 1.029 171 S CA 1.502 59.669 58.200 -0.055 0.000 0.978 171 S CB -0.232 62.809 63.200 -0.265 0.000 0.833 171 S HN 0.459 nan 8.310 nan 0.000 0.466 172 T N 0.680 115.267 114.554 0.055 0.000 2.777 172 T HA -0.132 4.216 4.350 -0.004 0.000 0.266 172 T C 1.723 176.489 174.700 0.110 0.000 1.040 172 T CA 1.686 63.812 62.100 0.044 0.000 1.141 172 T CB -0.465 68.394 68.868 -0.016 0.000 0.868 172 T HN 0.552 nan 8.240 nan 0.000 0.444 173 H N 1.128 120.225 119.070 0.044 0.000 2.353 173 H HA -0.054 4.499 4.556 -0.005 0.000 0.298 173 H C 1.969 177.359 175.328 0.103 0.000 1.103 173 H CA 1.578 57.663 56.048 0.061 0.000 1.293 173 H CB -0.683 29.108 29.762 0.050 0.000 1.372 173 H HN 0.149 nan 8.280 nan 0.000 0.501 174 V N 0.454 120.366 119.914 -0.004 0.000 2.427 174 V HA -0.189 3.928 4.120 -0.004 0.000 0.248 174 V C 2.772 178.908 176.094 0.070 0.000 1.051 174 V CA 1.580 63.884 62.300 0.006 0.000 1.048 174 V CB -0.559 31.442 31.823 0.297 0.000 0.666 174 V HN 0.391 nan 8.190 nan 0.000 0.456 175 L N -0.762 120.551 121.223 0.150 0.000 2.046 175 L HA -0.177 4.161 4.340 -0.004 0.000 0.208 175 L C 2.385 179.343 176.870 0.146 0.000 1.077 175 L CA 1.492 56.414 54.840 0.138 0.000 0.747 175 L CB -0.469 41.630 42.059 0.067 0.000 0.896 175 L HN 0.299 nan 8.230 nan 0.000 0.432 176 L N -0.912 120.369 121.223 0.097 0.000 2.127 176 L HA -0.198 4.140 4.340 -0.004 0.000 0.211 176 L C 2.265 179.194 176.870 0.099 0.000 1.089 176 L CA 0.959 55.871 54.840 0.119 0.000 0.757 176 L CB -0.396 41.716 42.059 0.088 0.000 0.899 176 L HN 0.170 nan 8.230 nan 0.000 0.434 177 S N -1.576 114.130 115.700 0.010 0.000 2.660 177 S HA -0.037 4.431 4.470 -0.004 0.000 0.223 177 S C 0.921 175.533 174.600 0.020 0.000 0.963 177 S CA 0.111 58.306 58.200 -0.009 0.000 0.932 177 S CB -0.338 62.803 63.200 -0.099 0.000 0.775 177 S HN 0.330 nan 8.310 nan 0.000 0.531 178 T N 3.066 117.655 114.554 0.059 0.000 2.916 178 T HA 0.105 4.452 4.350 -0.004 0.000 0.303 178 T C -1.614 173.101 174.700 0.025 0.000 1.025 178 T CA -1.576 60.553 62.100 0.049 0.000 1.142 178 T CB 0.753 69.679 68.868 0.097 0.000 0.947 178 T HN -0.003 nan 8.240 nan 0.000 0.544 179 P HA -0.133 nan 4.420 nan 0.000 0.216 179 P C 1.151 178.435 177.300 -0.027 0.000 1.157 179 P CA 1.370 64.460 63.100 -0.017 0.000 0.880 179 P CB 0.018 31.700 31.700 -0.028 0.000 0.791 180 A N -1.569 121.227 122.820 -0.039 0.000 2.178 180 A HA -0.082 4.236 4.320 -0.004 0.000 0.218 180 A C 1.843 179.385 177.584 -0.070 0.000 1.157 180 A CA 1.217 53.214 52.037 -0.066 0.000 0.689 180 A CB -1.221 17.720 19.000 -0.100 0.000 0.787 180 A HN 0.196 nan 8.150 nan 0.000 0.465 181 L N -1.107 120.099 121.223 -0.028 0.000 2.858 181 L HA 0.194 4.532 4.340 -0.004 0.000 0.251 181 L C 0.517 177.374 176.870 -0.020 0.000 1.149 181 L CA -0.332 54.492 54.840 -0.027 0.000 0.955 181 L CB 0.114 42.242 42.059 0.114 0.000 1.289 181 L HN 0.319 nan 8.230 nan 0.000 0.542 182 E N 1.611 121.803 120.200 -0.013 0.000 2.652 182 E HA -0.025 4.322 4.350 -0.004 0.000 0.255 182 E C 1.159 177.744 176.600 -0.026 0.000 0.952 182 E CA 0.709 57.106 56.400 -0.005 0.000 0.947 182 E CB 0.404 30.097 29.700 -0.012 0.000 0.912 182 E HN 0.326 nan 8.360 nan 0.000 0.489 183 A N 2.791 125.610 122.820 -0.002 0.000 2.798 183 A HA -0.244 4.073 4.320 -0.004 0.000 0.282 183 A C 1.035 178.582 177.584 -0.062 0.000 1.464 183 A CA 1.079 53.108 52.037 -0.013 0.000 0.844 183 A CB -1.963 17.026 19.000 -0.018 0.000 1.006 183 A HN 0.439 nan 8.150 nan 0.000 0.577 184 V N -2.100 117.736 119.914 -0.130 0.000 2.500 184 V HA 0.150 4.267 4.120 -0.004 0.000 0.243 184 V C 1.144 177.011 176.094 -0.379 0.000 1.039 184 V CA 1.516 63.622 62.300 -0.324 0.000 1.053 184 V CB -0.333 31.143 31.823 -0.578 0.000 0.695 184 V HN 0.517 nan 8.190 nan 0.000 0.463 185 F N 0.913 120.878 119.950 0.025 0.000 2.399 185 F HA 0.492 5.017 4.527 -0.004 0.000 0.328 185 F C 1.028 176.854 175.800 0.043 0.000 1.084 185 F CA -0.894 57.129 58.000 0.038 0.000 1.053 185 F CB 0.841 39.869 39.000 0.047 0.000 1.209 185 F HN -0.032 nan 8.300 nan 0.000 0.502 186 T N -2.384 112.328 114.554 0.264 0.000 2.816 186 T HA 0.137 4.484 4.350 -0.004 0.000 0.282 186 T C 0.790 175.602 174.700 0.186 0.000 0.993 186 T CA -0.734 61.469 62.100 0.172 0.000 0.994 186 T CB 0.810 69.767 68.868 0.148 0.000 1.025 186 T HN 0.519 nan 8.240 nan 0.000 0.529 187 D N -0.101 120.399 120.400 0.166 0.000 2.182 187 D HA -0.083 4.554 4.640 -0.004 0.000 0.201 187 D C 1.846 178.353 176.300 0.345 0.000 0.986 187 D CA 0.744 54.878 54.000 0.224 0.000 0.847 187 D CB -0.093 40.790 40.800 0.139 0.000 0.942 187 D HN 0.394 nan 8.370 nan 0.000 0.467 188 L N 1.306 122.723 121.223 0.323 0.000 2.141 188 L HA -0.109 4.228 4.340 -0.004 0.000 0.209 188 L C 1.916 178.809 176.870 0.039 0.000 1.094 188 L CA 1.578 56.517 54.840 0.164 0.000 0.763 188 L CB -0.212 41.928 42.059 0.135 0.000 0.908 188 L HN -0.071 nan 8.230 nan 0.000 0.437 189 E N -0.640 119.615 120.200 0.093 0.000 2.107 189 E HA -0.160 4.187 4.350 -0.004 0.000 0.191 189 E C 2.276 178.852 176.600 -0.040 0.000 0.982 189 E CA 1.253 57.676 56.400 0.040 0.000 0.809 189 E CB -0.110 29.665 29.700 0.126 0.000 0.756 189 E HN 0.512 nan 8.360 nan 0.000 0.459 190 I N 0.968 121.548 120.570 0.018 0.000 2.142 190 I HA -0.258 3.909 4.170 -0.004 0.000 0.240 190 I C 2.443 178.547 176.117 -0.022 0.000 1.078 190 I CA 0.588 61.887 61.300 -0.001 0.000 1.343 190 I CB -0.141 37.902 38.000 0.070 0.000 1.046 190 I HN 0.138 nan 8.210 nan 0.000 0.405 191 L N 1.222 122.423 121.223 -0.036 0.000 2.043 191 L HA -0.220 4.117 4.340 -0.004 0.000 0.212 191 L C 2.487 179.347 176.870 -0.016 0.000 1.075 191 L CA 2.278 57.047 54.840 -0.118 0.000 0.752 191 L CB -0.875 40.980 42.059 -0.340 0.000 0.891 191 L HN 0.219 nan 8.230 nan 0.000 0.432 192 A N -0.738 122.063 122.820 -0.032 0.000 1.898 192 A HA -0.024 4.293 4.320 -0.004 0.000 0.216 192 A C 2.448 180.078 177.584 0.076 0.000 1.181 192 A CA 1.695 53.759 52.037 0.045 0.000 0.620 192 A CB -1.105 17.902 19.000 0.011 0.000 0.819 192 A HN 0.586 nan 8.150 nan 0.000 0.442 193 A N 0.071 122.890 122.820 -0.003 0.000 1.877 193 A HA -0.074 4.243 4.320 -0.004 0.000 0.216 193 A C 2.133 179.731 177.584 0.022 0.000 1.186 193 A CA 1.539 53.558 52.037 -0.030 0.000 0.620 193 A CB -0.592 18.341 19.000 -0.112 0.000 0.822 193 A HN 0.491 nan 8.150 nan 0.000 0.443 194 I N -2.025 118.583 120.570 0.063 0.000 2.202 194 I HA -0.206 3.962 4.170 -0.004 0.000 0.242 194 I C 2.381 178.613 176.117 0.192 0.000 1.091 194 I CA 1.594 62.963 61.300 0.115 0.000 1.368 194 I CB -0.416 37.656 38.000 0.121 0.000 1.058 194 I HN 0.419 nan 8.210 nan 0.000 0.410 195 F N 2.022 122.045 119.950 0.122 0.000 2.095 195 F HA -0.249 4.274 4.527 -0.007 0.000 0.298 195 F C 2.492 178.344 175.800 0.085 0.000 1.104 195 F CA 1.440 59.539 58.000 0.164 0.000 1.232 195 F CB -0.445 38.681 39.000 0.210 0.000 0.987 195 F HN 0.008 nan 8.300 nan 0.000 0.475 196 A N -0.585 122.252 122.820 0.028 0.000 1.908 196 A HA -0.189 4.129 4.320 -0.004 0.000 0.218 196 A C 2.377 179.914 177.584 -0.079 0.000 1.181 196 A CA 2.102 54.096 52.037 -0.072 0.000 0.627 196 A CB -1.297 17.721 19.000 0.032 0.000 0.818 196 A HN 0.446 nan 8.150 nan 0.000 0.445 197 S N -0.156 115.513 115.700 -0.052 0.000 2.356 197 S HA -0.077 4.391 4.470 -0.004 0.000 0.223 197 S C 2.309 176.917 174.600 0.014 0.000 1.032 197 S CA 1.260 59.421 58.200 -0.065 0.000 1.005 197 S CB -0.504 62.646 63.200 -0.083 0.000 0.867 197 S HN 0.824 nan 8.310 nan 0.000 0.449 198 A N 1.596 124.381 122.820 -0.058 0.000 1.933 198 A HA -0.040 4.277 4.320 -0.004 0.000 0.218 198 A C 2.060 179.605 177.584 -0.064 0.000 1.175 198 A CA 1.527 53.517 52.037 -0.078 0.000 0.628 198 A CB -0.700 18.265 19.000 -0.058 0.000 0.814 198 A HN 0.703 nan 8.150 nan 0.000 0.444 199 I N -3.659 116.790 120.570 -0.201 0.000 3.968 199 I HA 0.068 4.235 4.170 -0.004 0.000 0.328 199 I C 1.978 178.009 176.117 -0.144 0.000 1.290 199 I CA 0.694 61.874 61.300 -0.199 0.000 1.163 199 I CB -0.568 37.158 38.000 -0.456 0.000 1.024 199 I HN 0.476 nan 8.210 nan 0.000 0.413 200 H N 1.308 120.294 119.070 -0.139 0.000 2.431 200 H HA -0.211 4.343 4.556 -0.005 0.000 0.297 200 H C 0.263 175.424 175.328 -0.278 0.000 1.115 200 H CA 2.042 58.024 56.048 -0.111 0.000 1.277 200 H CB -0.226 29.500 29.762 -0.061 0.000 1.372 200 H HN 0.421 nan 8.280 nan 0.000 0.516 201 D N 0.908 120.718 120.400 -0.983 0.000 2.513 201 D HA 0.128 4.765 4.640 -0.004 0.000 0.222 201 D C -0.037 175.606 176.300 -1.095 0.000 1.210 201 D CA -0.279 52.953 54.000 -1.280 0.000 0.825 201 D CB 0.821 41.296 40.800 -0.541 0.000 1.037 201 D HN 0.110 nan 8.370 nan 0.000 0.506 202 V N 1.608 120.950 119.914 -0.954 0.000 2.720 202 V HA -0.087 4.030 4.120 -0.004 0.000 0.307 202 V C 0.617 176.407 176.094 -0.506 0.000 1.071 202 V CA 0.989 62.591 62.300 -1.163 0.000 1.199 202 V CB 0.560 31.978 31.823 -0.675 0.000 0.900 202 V HN 0.387 nan 8.190 nan 0.000 0.494 203 D N 3.115 123.220 120.400 -0.492 0.000 2.907 203 D HA -0.211 4.427 4.640 -0.004 0.000 0.226 203 D C 0.037 176.213 176.300 -0.207 0.000 1.141 203 D CA 1.142 55.049 54.000 -0.155 0.000 0.779 203 D CB -1.402 39.434 40.800 0.059 0.000 1.095 203 D HN 0.861 nan 8.370 nan 0.000 0.430 204 H N 0.082 118.899 119.070 -0.421 0.000 2.848 204 H HA 0.176 4.730 4.556 -0.003 0.000 0.317 204 H C -1.501 173.589 175.328 -0.396 0.000 1.046 204 H CA -0.692 55.235 56.048 -0.202 0.000 1.470 204 H CB 1.297 30.969 29.762 -0.149 0.000 1.483 204 H HN 0.132 nan 8.280 nan 0.000 0.548 205 P HA 0.067 nan 4.420 nan 0.000 0.245 205 P C 0.709 178.159 177.300 0.251 0.000 1.212 205 P CA 1.219 64.444 63.100 0.207 0.000 0.774 205 P CB 0.587 32.385 31.700 0.165 0.000 0.999 206 G N -0.504 108.514 108.800 0.363 0.000 2.195 206 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.246 206 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.246 206 G C 0.112 175.083 174.900 0.118 0.000 0.984 206 G CA 0.130 45.335 45.100 0.175 0.000 0.633 206 G HN 0.531 nan 8.290 nan 0.000 0.525 207 V N -1.161 118.840 119.914 0.145 0.000 3.046 207 V HA 0.961 5.079 4.120 -0.004 0.000 0.316 207 V C 0.668 176.861 176.094 0.165 0.000 1.104 207 V CA -0.009 62.299 62.300 0.013 0.000 1.006 207 V CB 1.454 33.072 31.823 -0.341 0.000 1.058 207 V HN 1.369 nan 8.190 nan 0.000 0.440 208 S N 0.946 116.735 115.700 0.148 0.000 2.655 208 S HA 0.296 4.763 4.470 -0.004 0.000 0.265 208 S C 0.776 175.462 174.600 0.144 0.000 1.240 208 S CA -0.142 58.153 58.200 0.158 0.000 0.986 208 S CB 0.541 63.820 63.200 0.132 0.000 0.985 208 S HN 0.789 nan 8.310 nan 0.000 0.562 209 N N 0.672 119.425 118.700 0.088 0.000 2.069 209 N HA -0.149 4.589 4.740 -0.004 0.000 0.191 209 N C 1.766 177.323 175.510 0.079 0.000 1.031 209 N CA 1.614 54.698 53.050 0.057 0.000 0.852 209 N CB -0.888 37.619 38.487 0.034 0.000 1.018 209 N HN 0.743 nan 8.380 nan 0.000 0.423 210 Q N 0.213 120.065 119.800 0.087 0.000 2.112 210 Q HA -0.094 4.243 4.340 -0.004 0.000 0.206 210 Q C 1.877 177.934 176.000 0.095 0.000 0.987 210 Q CA 1.304 57.151 55.803 0.073 0.000 0.858 210 Q CB -0.593 28.184 28.738 0.065 0.000 0.905 210 Q HN 0.424 nan 8.270 nan 0.000 0.420 211 F N -0.334 119.622 119.950 0.009 0.000 2.102 211 F HA -0.143 4.381 4.527 -0.005 0.000 0.298 211 F C 1.556 177.362 175.800 0.009 0.000 1.105 211 F CA 1.311 59.319 58.000 0.014 0.000 1.239 211 F CB -0.103 38.915 39.000 0.031 0.000 0.991 211 F HN 0.087 nan 8.300 nan 0.000 0.474 212 L N -0.125 121.188 121.223 0.151 0.000 2.131 212 L HA -0.225 4.112 4.340 -0.004 0.000 0.210 212 L C 2.381 179.215 176.870 -0.059 0.000 1.092 212 L CA 1.146 56.008 54.840 0.037 0.000 0.759 212 L CB -0.655 41.447 42.059 0.071 0.000 0.903 212 L HN 0.228 nan 8.230 nan 0.000 0.435 213 I N -0.059 120.488 120.570 -0.038 0.000 2.163 213 I HA -0.244 3.924 4.170 -0.004 0.000 0.240 213 I C 2.022 178.087 176.117 -0.087 0.000 1.081 213 I CA 1.121 62.395 61.300 -0.044 0.000 1.353 213 I CB -0.404 37.588 38.000 -0.014 0.000 1.054 213 I HN 0.318 nan 8.210 nan 0.000 0.407 214 N N 0.496 119.125 118.700 -0.118 0.000 2.381 214 N HA -0.118 4.619 4.740 -0.004 0.000 0.182 214 N C 1.675 177.064 175.510 -0.202 0.000 1.025 214 N CA 1.770 54.736 53.050 -0.140 0.000 0.888 214 N CB -0.522 37.887 38.487 -0.129 0.000 0.965 214 N HN 0.489 nan 8.380 nan 0.000 0.438 215 T N -2.856 111.521 114.554 -0.295 0.000 3.081 215 T HA 0.118 4.466 4.350 -0.004 0.000 0.250 215 T C 0.485 175.087 174.700 -0.163 0.000 1.100 215 T CA -0.259 61.662 62.100 -0.297 0.000 1.038 215 T CB 0.149 68.721 68.868 -0.493 0.000 0.962 215 T HN 0.020 nan 8.240 nan 0.000 0.516 216 N N 1.910 120.537 118.700 -0.122 0.000 2.780 216 N HA -0.140 4.597 4.740 -0.004 0.000 0.248 216 N C -0.095 175.377 175.510 -0.063 0.000 1.102 216 N CA 0.899 53.903 53.050 -0.077 0.000 0.697 216 N CB -1.650 36.799 38.487 -0.064 0.000 1.028 216 N HN 0.872 nan 8.380 nan 0.000 0.554 217 S N -0.222 115.440 115.700 -0.064 0.000 2.573 217 S HA 0.083 4.551 4.470 -0.004 0.000 0.277 217 S C 1.547 176.123 174.600 -0.041 0.000 1.346 217 S CA 0.301 58.477 58.200 -0.040 0.000 1.034 217 S CB 1.357 64.545 63.200 -0.020 0.000 0.879 217 S HN 0.413 nan 8.310 nan 0.000 0.528 218 E N 1.166 121.340 120.200 -0.042 0.000 2.153 218 E HA -0.187 4.160 4.350 -0.004 0.000 0.194 218 E C 1.658 178.213 176.600 -0.074 0.000 0.988 218 E CA 0.644 57.011 56.400 -0.056 0.000 0.811 218 E CB -0.341 29.327 29.700 -0.052 0.000 0.746 218 E HN 0.480 nan 8.360 nan 0.000 0.466 219 L N 1.487 122.667 121.223 -0.072 0.000 2.012 219 L HA -0.151 4.186 4.340 -0.004 0.000 0.210 219 L C 2.565 179.445 176.870 0.017 0.000 1.073 219 L CA 2.180 56.983 54.840 -0.063 0.000 0.748 219 L CB -1.091 40.902 42.059 -0.111 0.000 0.891 219 L HN 0.328 nan 8.230 nan 0.000 0.431 220 A N -1.070 121.752 122.820 0.004 0.000 1.933 220 A HA -0.153 4.164 4.320 -0.004 0.000 0.218 220 A C 2.243 179.829 177.584 0.005 0.000 1.175 220 A CA 1.708 53.760 52.037 0.024 0.000 0.628 220 A CB -0.685 18.313 19.000 -0.002 0.000 0.814 220 A HN 0.463 nan 8.150 nan 0.000 0.444 221 L N -1.710 119.492 121.223 -0.035 0.000 2.056 221 L HA -0.162 4.176 4.340 -0.004 0.000 0.207 221 L C 2.720 179.535 176.870 -0.091 0.000 1.078 221 L CA 1.629 56.439 54.840 -0.051 0.000 0.749 221 L CB -0.583 41.444 42.059 -0.054 0.000 0.901 221 L HN 0.487 nan 8.230 nan 0.000 0.433 222 M N -0.036 119.467 119.600 -0.162 0.000 2.086 222 M HA -0.218 4.259 4.480 -0.004 0.000 0.261 222 M C 1.419 177.465 176.300 -0.423 0.000 1.067 222 M CA 1.944 57.045 55.300 -0.332 0.000 1.116 222 M CB -0.430 31.880 32.600 -0.484 0.000 1.348 222 M HN 0.092 nan 8.290 nan 0.000 0.407 223 Y N 1.118 121.406 120.300 -0.020 0.000 2.583 223 Y HA 0.308 4.860 4.550 0.004 0.000 0.294 223 Y C 0.287 176.181 175.900 -0.010 0.000 1.170 223 Y CA -0.647 57.446 58.100 -0.011 0.000 1.265 223 Y CB -1.076 37.376 38.460 -0.014 0.000 1.119 223 Y HN 0.349 nan 8.280 nan 0.000 0.522 224 N N 1.472 120.206 118.700 0.056 0.000 2.707 224 N HA -0.258 4.480 4.740 -0.004 0.000 0.253 224 N C -0.517 175.025 175.510 0.052 0.000 0.998 224 N CA 1.420 54.493 53.050 0.039 0.000 0.751 224 N CB -0.962 37.545 38.487 0.034 0.000 0.920 224 N HN 0.520 nan 8.380 nan 0.000 0.539 225 D N -2.512 117.922 120.400 0.056 0.000 3.018 225 D HA -0.173 4.464 4.640 -0.004 0.000 0.224 225 D C -0.676 175.653 176.300 0.047 0.000 1.185 225 D CA 1.470 55.497 54.000 0.044 0.000 0.858 225 D CB -1.406 39.407 40.800 0.021 0.000 1.112 225 D HN 0.490 nan 8.370 nan 0.000 0.415 226 S N -0.430 115.310 115.700 0.067 0.000 2.456 226 S HA 0.411 4.878 4.470 -0.004 0.000 0.316 226 S C 0.538 175.153 174.600 0.025 0.000 1.089 226 S CA -0.513 57.715 58.200 0.048 0.000 1.101 226 S CB 2.109 65.341 63.200 0.053 0.000 0.995 226 S HN 0.147 nan 8.310 nan 0.000 0.468 227 S N 1.367 117.068 115.700 0.001 0.000 3.486 227 S HA -0.153 4.314 4.470 -0.004 0.000 0.371 227 S C 1.466 175.996 174.600 -0.117 0.000 1.001 227 S CA 0.458 58.636 58.200 -0.038 0.000 1.164 227 S CB -1.689 61.490 63.200 -0.036 0.000 0.911 227 S HN 0.637 nan 8.310 nan 0.000 0.472 228 V N 0.664 120.534 119.914 -0.073 0.000 2.218 228 V HA -0.322 3.795 4.120 -0.004 0.000 0.251 228 V C 2.274 178.215 176.094 -0.254 0.000 1.057 228 V CA 2.706 64.951 62.300 -0.091 0.000 1.022 228 V CB -0.601 31.217 31.823 -0.008 0.000 0.645 228 V HN 0.680 nan 8.190 nan 0.000 0.451 229 L N -0.652 120.414 121.223 -0.263 0.000 2.017 229 L HA -0.209 4.128 4.340 -0.004 0.000 0.208 229 L C 2.651 179.071 176.870 -0.749 0.000 1.073 229 L CA 1.663 56.192 54.840 -0.518 0.000 0.745 229 L CB -0.661 41.120 42.059 -0.463 0.000 0.894 229 L HN 0.341 nan 8.230 nan 0.000 0.432 230 E N -0.036 119.964 120.200 -0.334 0.000 2.118 230 E HA -0.191 4.157 4.350 -0.004 0.000 0.195 230 E C 1.997 178.467 176.600 -0.216 0.000 0.992 230 E CA 0.945 57.269 56.400 -0.126 0.000 0.804 230 E CB -0.264 29.437 29.700 0.001 0.000 0.741 230 E HN 0.338 nan 8.360 nan 0.000 0.458 231 N N -0.242 118.224 118.700 -0.389 0.000 2.188 231 N HA -0.164 4.574 4.740 -0.004 0.000 0.184 231 N C 1.763 176.965 175.510 -0.514 0.000 1.018 231 N CA 1.134 53.851 53.050 -0.554 0.000 0.858 231 N CB -0.214 37.587 38.487 -1.143 0.000 0.989 231 N HN 0.264 nan 8.380 nan 0.000 0.426 232 H N 0.749 119.429 119.070 -0.650 0.000 2.357 232 H HA -0.032 4.520 4.556 -0.007 0.000 0.301 232 H C 1.779 177.013 175.328 -0.157 0.000 1.082 232 H CA 1.702 57.573 56.048 -0.294 0.000 1.342 232 H CB -0.142 29.474 29.762 -0.242 0.000 1.389 232 H HN 0.282 nan 8.280 nan 0.000 0.511 233 H N 0.053 118.990 119.070 -0.221 0.000 2.319 233 H HA -0.118 4.437 4.556 -0.003 0.000 0.299 233 H C 2.649 177.857 175.328 -0.200 0.000 1.092 233 H CA 1.504 57.391 56.048 -0.269 0.000 1.302 233 H CB -0.632 29.017 29.762 -0.189 0.000 1.373 233 H HN 0.342 nan 8.280 nan 0.000 0.497 234 L N 0.167 121.403 121.223 0.021 0.000 1.994 234 L HA -0.171 4.166 4.340 -0.004 0.000 0.208 234 L C 2.915 179.892 176.870 0.178 0.000 1.071 234 L CA 1.106 55.995 54.840 0.081 0.000 0.745 234 L CB -0.591 41.576 42.059 0.180 0.000 0.892 234 L HN 0.234 nan 8.230 nan 0.000 0.431 235 A N -0.414 122.494 122.820 0.146 0.000 1.892 235 A HA -0.201 4.116 4.320 -0.004 0.000 0.218 235 A C 2.303 179.968 177.584 0.136 0.000 1.188 235 A CA 2.221 54.384 52.037 0.209 0.000 0.631 235 A CB -0.981 18.173 19.000 0.256 0.000 0.822 235 A HN 0.231 nan 8.150 nan 0.000 0.447 236 V N -0.213 119.676 119.914 -0.043 0.000 2.358 236 V HA -0.151 3.967 4.120 -0.004 0.000 0.246 236 V C 2.815 178.880 176.094 -0.048 0.000 1.047 236 V CA 1.866 64.109 62.300 -0.095 0.000 1.035 236 V CB -1.476 30.182 31.823 -0.275 0.000 0.658 236 V HN 0.632 nan 8.190 nan 0.000 0.452 237 G N -0.580 108.175 108.800 -0.076 0.000 2.446 237 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.217 237 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.217 237 G C 1.446 176.403 174.900 0.096 0.000 1.168 237 G CA 0.916 45.963 45.100 -0.088 0.000 0.771 237 G HN 0.449 nan 8.290 nan 0.000 0.551 238 F N 0.920 121.015 119.950 0.242 0.000 2.163 238 F HA 0.137 4.663 4.527 -0.002 0.000 0.297 238 F C 2.510 178.418 175.800 0.181 0.000 1.094 238 F CA 1.277 59.433 58.000 0.260 0.000 1.290 238 F CB -0.327 38.791 39.000 0.198 0.000 1.017 238 F HN 0.024 nan 8.300 nan 0.000 0.483 239 K N 1.044 121.631 120.400 0.310 0.000 2.113 239 K HA -0.149 4.169 4.320 -0.004 0.000 0.208 239 K C 1.777 178.459 176.600 0.137 0.000 1.047 239 K CA 1.419 57.816 56.287 0.184 0.000 0.928 239 K CB -0.706 31.869 32.500 0.124 0.000 0.716 239 K HN 0.283 nan 8.250 nan 0.000 0.446 240 L N 0.294 121.591 121.223 0.123 0.000 2.362 240 L HA -0.082 4.255 4.340 -0.004 0.000 0.219 240 L C 1.904 178.918 176.870 0.241 0.000 1.134 240 L CA 0.449 55.336 54.840 0.079 0.000 0.807 240 L CB -0.334 41.670 42.059 -0.090 0.000 0.927 240 L HN 0.163 nan 8.230 nan 0.000 0.447 241 L N -0.681 120.717 121.223 0.293 0.000 2.275 241 L HA -0.193 4.144 4.340 -0.004 0.000 0.215 241 L C 2.274 179.210 176.870 0.110 0.000 1.119 241 L CA 1.008 55.947 54.840 0.165 0.000 0.790 241 L CB -0.346 41.769 42.059 0.093 0.000 0.919 241 L HN 0.350 nan 8.230 nan 0.000 0.443 242 Q N -0.359 119.509 119.800 0.114 0.000 2.451 242 Q HA 0.016 4.353 4.340 -0.004 0.000 0.206 242 Q C 0.213 176.252 176.000 0.065 0.000 0.947 242 Q CA 0.168 56.019 55.803 0.079 0.000 0.937 242 Q CB 0.234 29.018 28.738 0.078 0.000 1.025 242 Q HN 0.533 nan 8.270 nan 0.000 0.511 243 E N 1.207 121.449 120.200 0.069 0.000 2.371 243 E HA 0.030 4.377 4.350 -0.004 0.000 0.257 243 E C -0.279 176.350 176.600 0.048 0.000 1.134 243 E CA -0.441 55.990 56.400 0.053 0.000 0.919 243 E CB 0.512 30.239 29.700 0.044 0.000 1.025 243 E HN -0.036 nan 8.360 nan 0.000 0.438 244 E N 1.744 121.967 120.200 0.038 0.000 2.652 244 E HA -0.222 4.125 4.350 -0.004 0.000 0.255 244 E C -0.066 176.553 176.600 0.032 0.000 0.952 244 E CA 0.780 57.199 56.400 0.031 0.000 0.947 244 E CB -0.333 29.382 29.700 0.025 0.000 0.912 244 E HN 0.623 nan 8.360 nan 0.000 0.489 245 N N 2.945 121.661 118.700 0.027 0.000 2.716 245 N HA -0.289 4.448 4.740 -0.004 0.000 0.250 245 N C -0.482 175.047 175.510 0.032 0.000 1.033 245 N CA 0.477 53.540 53.050 0.022 0.000 0.727 245 N CB -1.039 37.459 38.487 0.018 0.000 0.950 245 N HN 0.487 nan 8.380 nan 0.000 0.541 246 C N -0.659 118.668 119.300 0.044 0.000 3.336 246 C HA 0.142 4.599 4.460 -0.004 0.000 0.291 246 C C 0.641 175.626 174.990 -0.009 0.000 1.363 246 C CA -0.342 58.728 59.018 0.087 0.000 1.737 246 C CB -0.373 27.469 27.740 0.170 0.000 2.274 246 C HN 0.469 nan 8.230 nan 0.000 0.663 247 D N 2.081 122.451 120.400 -0.050 0.000 2.470 247 D HA 0.123 4.760 4.640 -0.004 0.000 0.226 247 D C 1.333 177.499 176.300 -0.224 0.000 1.196 247 D CA -0.182 53.739 54.000 -0.132 0.000 0.979 247 D CB -0.128 40.651 40.800 -0.035 0.000 1.059 247 D HN 0.600 nan 8.370 nan 0.000 0.515 248 I N -1.074 119.202 120.570 -0.491 0.000 2.916 248 I HA -0.058 4.109 4.170 -0.004 0.000 0.267 248 I C 0.384 176.253 176.117 -0.414 0.000 1.263 248 I CA 0.684 61.679 61.300 -0.509 0.000 1.471 248 I CB -0.339 37.216 38.000 -0.741 0.000 1.089 248 I HN 0.028 nan 8.210 nan 0.000 0.468 249 F N 2.107 121.967 119.950 -0.150 0.000 2.641 249 F HA 0.189 4.712 4.527 -0.007 0.000 0.302 249 F C 2.298 178.064 175.800 -0.057 0.000 1.098 249 F CA -0.700 57.225 58.000 -0.126 0.000 1.318 249 F CB -0.746 38.140 39.000 -0.190 0.000 1.035 249 F HN 0.213 nan 8.300 nan 0.000 0.551 250 Q N -0.024 119.823 119.800 0.079 0.000 2.197 250 Q HA -0.223 4.114 4.340 -0.004 0.000 0.207 250 Q C 0.790 176.834 176.000 0.073 0.000 0.984 250 Q CA 1.844 57.684 55.803 0.062 0.000 0.869 250 Q CB -0.492 28.265 28.738 0.031 0.000 0.906 250 Q HN 0.259 nan 8.270 nan 0.000 0.426 251 N N 0.022 118.778 118.700 0.094 0.000 2.336 251 N HA 0.141 4.878 4.740 -0.004 0.000 0.189 251 N C -0.573 175.004 175.510 0.112 0.000 1.113 251 N CA 0.084 53.190 53.050 0.094 0.000 0.858 251 N CB 0.287 38.833 38.487 0.097 0.000 0.970 251 N HN 0.136 nan 8.380 nan 0.000 0.471 252 L N 1.174 122.470 121.223 0.122 0.000 2.371 252 L HA 0.149 4.486 4.340 -0.004 0.000 0.272 252 L C 1.370 178.272 176.870 0.053 0.000 1.124 252 L CA -0.165 54.738 54.840 0.104 0.000 0.816 252 L CB 0.724 42.809 42.059 0.043 0.000 1.129 252 L HN 0.070 nan 8.230 nan 0.000 0.448 253 T N -0.807 113.774 114.554 0.045 0.000 2.802 253 T HA 0.097 4.444 4.350 -0.004 0.000 0.305 253 T C 1.168 175.866 174.700 -0.003 0.000 1.053 253 T CA -0.401 61.712 62.100 0.021 0.000 1.058 253 T CB 0.611 69.491 68.868 0.020 0.000 0.988 253 T HN 0.534 nan 8.240 nan 0.000 0.539 254 K N 0.897 121.291 120.400 -0.009 0.000 2.152 254 K HA -0.085 4.232 4.320 -0.004 0.000 0.206 254 K C 2.179 178.754 176.600 -0.041 0.000 1.048 254 K CA 1.660 57.931 56.287 -0.027 0.000 0.933 254 K CB -0.322 32.164 32.500 -0.022 0.000 0.721 254 K HN 0.681 nan 8.250 nan 0.000 0.447 255 K N 0.028 120.410 120.400 -0.030 0.000 2.025 255 K HA -0.138 4.179 4.320 -0.004 0.000 0.207 255 K C 2.333 178.905 176.600 -0.047 0.000 1.049 255 K CA 1.814 58.079 56.287 -0.036 0.000 0.933 255 K CB -0.101 32.387 32.500 -0.021 0.000 0.714 255 K HN 0.281 nan 8.250 nan 0.000 0.438 256 Q N 0.193 119.973 119.800 -0.033 0.000 2.096 256 Q HA -0.164 4.173 4.340 -0.004 0.000 0.204 256 Q C 2.128 178.051 176.000 -0.129 0.000 0.982 256 Q CA 1.451 57.226 55.803 -0.047 0.000 0.850 256 Q CB -0.041 28.700 28.738 0.006 0.000 0.901 256 Q HN 0.238 nan 8.270 nan 0.000 0.422 257 R N 0.240 120.661 120.500 -0.133 0.000 2.075 257 R HA -0.110 4.227 4.340 -0.004 0.000 0.232 257 R C 2.262 178.457 176.300 -0.175 0.000 1.126 257 R CA 1.125 57.108 56.100 -0.194 0.000 0.963 257 R CB -0.087 30.133 30.300 -0.133 0.000 0.858 257 R HN 0.349 nan 8.270 nan 0.000 0.435 258 Q N -0.225 119.500 119.800 -0.125 0.000 2.119 258 Q HA -0.113 4.224 4.340 -0.004 0.000 0.201 258 Q C 2.192 178.121 176.000 -0.117 0.000 0.972 258 Q CA 1.483 57.215 55.803 -0.118 0.000 0.847 258 Q CB 0.008 28.690 28.738 -0.094 0.000 0.903 258 Q HN 0.189 nan 8.270 nan 0.000 0.433 259 S N 0.588 116.222 115.700 -0.110 0.000 2.345 259 S HA -0.128 4.340 4.470 -0.004 0.000 0.219 259 S C 1.888 176.440 174.600 -0.081 0.000 1.031 259 S CA 0.714 58.856 58.200 -0.097 0.000 0.984 259 S CB -0.219 62.938 63.200 -0.072 0.000 0.874 259 S HN 0.304 nan 8.310 nan 0.000 0.451 260 L N 2.466 123.608 121.223 -0.136 0.000 1.990 260 L HA -0.084 4.253 4.340 -0.004 0.000 0.213 260 L C 2.507 179.332 176.870 -0.075 0.000 1.072 260 L CA 2.405 57.139 54.840 -0.177 0.000 0.755 260 L CB -0.913 40.893 42.059 -0.422 0.000 0.889 260 L HN 0.358 nan 8.230 nan 0.000 0.432 261 R N -0.517 119.924 120.500 -0.099 0.000 2.091 261 R HA -0.231 4.106 4.340 -0.004 0.000 0.238 261 R C 2.491 178.814 176.300 0.039 0.000 1.136 261 R CA 1.990 58.075 56.100 -0.026 0.000 0.959 261 R CB -0.282 29.876 30.300 -0.236 0.000 0.856 261 R HN 0.445 nan 8.270 nan 0.000 0.437 262 K N 0.054 120.452 120.400 -0.003 0.000 2.057 262 K HA -0.114 4.204 4.320 -0.004 0.000 0.206 262 K C 2.131 178.809 176.600 0.131 0.000 1.050 262 K CA 1.608 57.916 56.287 0.036 0.000 0.935 262 K CB -0.013 32.469 32.500 -0.029 0.000 0.715 262 K HN 0.205 nan 8.250 nan 0.000 0.439 263 M N 0.335 120.025 119.600 0.149 0.000 2.086 263 M HA -0.165 4.313 4.480 -0.004 0.000 0.261 263 M C 2.169 178.563 176.300 0.157 0.000 1.067 263 M CA 1.268 56.684 55.300 0.192 0.000 1.116 263 M CB -0.170 32.529 32.600 0.164 0.000 1.348 263 M HN -0.020 nan 8.290 nan 0.000 0.407 264 V N 0.817 120.845 119.914 0.191 0.000 2.407 264 V HA -0.264 3.853 4.120 -0.004 0.000 0.248 264 V C 2.202 178.439 176.094 0.238 0.000 1.055 264 V CA 1.704 64.151 62.300 0.245 0.000 1.049 264 V CB -0.559 31.519 31.823 0.424 0.000 0.662 264 V HN 0.434 nan 8.190 nan 0.000 0.455 265 I N -0.119 120.611 120.570 0.267 0.000 2.252 265 I HA -0.197 3.970 4.170 -0.004 0.000 0.245 265 I C 2.249 178.450 176.117 0.140 0.000 1.102 265 I CA 1.464 62.895 61.300 0.219 0.000 1.385 265 I CB -0.487 37.617 38.000 0.174 0.000 1.064 265 I HN 0.304 nan 8.210 nan 0.000 0.414 266 D N 0.979 121.458 120.400 0.131 0.000 2.144 266 D HA -0.121 4.517 4.640 -0.004 0.000 0.199 266 D C 2.237 178.576 176.300 0.064 0.000 0.984 266 D CA 1.295 55.355 54.000 0.099 0.000 0.834 266 D CB -0.053 40.821 40.800 0.123 0.000 0.955 266 D HN 0.349 nan 8.370 nan 0.000 0.465 267 I N 0.186 120.797 120.570 0.068 0.000 2.193 267 I HA -0.187 3.980 4.170 -0.004 0.000 0.240 267 I C 2.346 178.491 176.117 0.047 0.000 1.084 267 I CA 0.547 61.869 61.300 0.037 0.000 1.365 267 I CB -0.145 37.871 38.000 0.027 0.000 1.064 267 I HN -0.127 nan 8.210 nan 0.000 0.410 268 V N 1.237 121.197 119.914 0.076 0.000 2.427 268 V HA -0.236 3.882 4.120 -0.004 0.000 0.248 268 V C 2.361 178.510 176.094 0.093 0.000 1.051 268 V CA 1.463 63.821 62.300 0.097 0.000 1.048 268 V CB -0.522 31.366 31.823 0.107 0.000 0.666 268 V HN 0.377 nan 8.190 nan 0.000 0.456 269 L N 0.306 121.572 121.223 0.071 0.000 2.201 269 L HA -0.074 4.264 4.340 -0.004 0.000 0.212 269 L C 2.504 179.395 176.870 0.034 0.000 1.105 269 L CA 1.277 56.146 54.840 0.049 0.000 0.775 269 L CB -0.654 41.430 42.059 0.041 0.000 0.913 269 L HN 0.366 nan 8.230 nan 0.000 0.440 270 A N -0.235 122.596 122.820 0.018 0.000 2.239 270 A HA -0.095 4.223 4.320 -0.004 0.000 0.209 270 A C 2.173 179.724 177.584 -0.055 0.000 1.171 270 A CA 1.396 53.413 52.037 -0.034 0.000 0.768 270 A CB -0.716 18.253 19.000 -0.051 0.000 0.790 270 A HN 0.512 nan 8.150 nan 0.000 0.478 271 T N -2.852 111.730 114.554 0.047 0.000 3.081 271 T HA 0.010 4.357 4.350 -0.004 0.000 0.255 271 T C 0.595 175.391 174.700 0.160 0.000 1.113 271 T CA 0.295 62.477 62.100 0.138 0.000 1.082 271 T CB -0.318 68.686 68.868 0.226 0.000 0.939 271 T HN 0.326 nan 8.240 nan 0.000 0.506 272 D N 1.244 121.707 120.400 0.105 0.000 2.450 272 D HA 0.018 4.656 4.640 -0.004 0.000 0.247 272 D C 1.175 177.542 176.300 0.111 0.000 1.162 272 D CA -0.188 53.876 54.000 0.107 0.000 0.879 272 D CB 0.877 41.716 40.800 0.064 0.000 1.163 272 D HN -0.027 nan 8.370 nan 0.000 0.472 273 M N 2.565 122.258 119.600 0.155 0.000 2.279 273 M HA -0.157 4.320 4.480 -0.004 0.000 0.264 273 M C 2.092 178.495 176.300 0.171 0.000 1.062 273 M CA 0.842 56.255 55.300 0.189 0.000 1.099 273 M CB -1.219 31.492 32.600 0.184 0.000 1.394 273 M HN 0.517 nan 8.290 nan 0.000 0.426 274 S N -0.309 115.460 115.700 0.116 0.000 2.469 274 S HA -0.080 4.388 4.470 -0.004 0.000 0.238 274 S C 1.513 176.159 174.600 0.078 0.000 0.998 274 S CA 0.731 58.987 58.200 0.093 0.000 0.957 274 S CB -0.192 63.047 63.200 0.065 0.000 0.764 274 S HN 0.327 nan 8.310 nan 0.000 0.514 275 K N 0.350 120.788 120.400 0.063 0.000 2.374 275 K HA 0.175 4.493 4.320 -0.004 0.000 0.196 275 K C 1.400 178.004 176.600 0.006 0.000 1.023 275 K CA 0.422 56.719 56.287 0.017 0.000 1.103 275 K CB -0.491 31.998 32.500 -0.019 0.000 0.848 275 K HN 0.598 nan 8.250 nan 0.000 0.528 276 H N 2.114 121.173 119.070 -0.020 0.000 2.265 276 H HA -0.102 4.451 4.556 -0.005 0.000 0.295 276 H C 1.858 177.214 175.328 0.048 0.000 1.084 276 H CA 2.132 58.189 56.048 0.016 0.000 1.261 276 H CB 0.122 29.979 29.762 0.159 0.000 1.360 276 H HN -0.111 nan 8.280 nan 0.000 0.487 277 M N 0.571 120.082 119.600 -0.149 0.000 2.082 277 M HA -0.217 4.260 4.480 -0.004 0.000 0.258 277 M C 2.064 178.279 176.300 -0.142 0.000 1.071 277 M CA 1.516 56.708 55.300 -0.179 0.000 1.103 277 M CB -1.224 31.365 32.600 -0.019 0.000 1.307 277 M HN 0.439 nan 8.290 nan 0.000 0.409 278 N N 0.447 119.102 118.700 -0.075 0.000 2.149 278 N HA -0.120 4.617 4.740 -0.004 0.000 0.188 278 N C 1.983 177.451 175.510 -0.071 0.000 1.019 278 N CA 1.106 54.123 53.050 -0.055 0.000 0.857 278 N CB -0.391 38.079 38.487 -0.028 0.000 0.997 278 N HN 0.373 nan 8.380 nan 0.000 0.426 279 L N 0.460 121.625 121.223 -0.097 0.000 2.017 279 L HA -0.167 4.170 4.340 -0.004 0.000 0.208 279 L C 2.346 179.174 176.870 -0.070 0.000 1.073 279 L CA 0.832 55.622 54.840 -0.084 0.000 0.745 279 L CB -0.316 41.672 42.059 -0.119 0.000 0.894 279 L HN 0.135 nan 8.230 nan 0.000 0.432 280 L N -0.092 121.050 121.223 -0.134 0.000 2.046 280 L HA -0.170 4.167 4.340 -0.004 0.000 0.208 280 L C 2.585 179.419 176.870 -0.059 0.000 1.077 280 L CA 2.036 56.816 54.840 -0.101 0.000 0.747 280 L CB -0.739 41.188 42.059 -0.220 0.000 0.896 280 L HN 0.184 nan 8.230 nan 0.000 0.432 281 A N -0.545 122.234 122.820 -0.068 0.000 1.865 281 A HA -0.246 4.071 4.320 -0.004 0.000 0.217 281 A C 1.997 179.564 177.584 -0.028 0.000 1.191 281 A CA 2.037 54.050 52.037 -0.038 0.000 0.623 281 A CB -0.968 18.012 19.000 -0.034 0.000 0.826 281 A HN 0.569 nan 8.150 nan 0.000 0.444 282 D N -0.496 119.886 120.400 -0.029 0.000 2.178 282 D HA -0.119 4.519 4.640 -0.004 0.000 0.201 282 D C 1.800 178.089 176.300 -0.020 0.000 0.980 282 D CA 1.207 55.193 54.000 -0.022 0.000 0.842 282 D CB -0.370 40.417 40.800 -0.022 0.000 0.948 282 D HN 0.364 nan 8.370 nan 0.000 0.472 283 L N 1.201 122.416 121.223 -0.014 0.000 2.056 283 L HA -0.106 4.232 4.340 -0.004 0.000 0.207 283 L C 1.955 178.812 176.870 -0.022 0.000 1.078 283 L CA 1.715 56.551 54.840 -0.006 0.000 0.749 283 L CB -0.265 41.812 42.059 0.029 0.000 0.901 283 L HN -0.193 nan 8.230 nan 0.000 0.433 284 K N -1.314 119.075 120.400 -0.018 0.000 2.057 284 K HA -0.114 4.203 4.320 -0.004 0.000 0.206 284 K C 1.885 178.469 176.600 -0.026 0.000 1.050 284 K CA 1.818 58.092 56.287 -0.020 0.000 0.935 284 K CB -0.341 32.152 32.500 -0.011 0.000 0.715 284 K HN 0.338 nan 8.250 nan 0.000 0.439 285 T N 1.486 116.026 114.554 -0.023 0.000 2.833 285 T HA -0.161 4.187 4.350 -0.004 0.000 0.269 285 T C 1.652 176.334 174.700 -0.030 0.000 1.054 285 T CA 1.246 63.332 62.100 -0.024 0.000 1.135 285 T CB -0.056 68.800 68.868 -0.019 0.000 0.869 285 T HN 0.264 nan 8.240 nan 0.000 0.466 286 M N 0.681 120.259 119.600 -0.035 0.000 2.123 286 M HA -0.041 4.436 4.480 -0.004 0.000 0.263 286 M C 2.083 178.348 176.300 -0.058 0.000 1.069 286 M CA 1.338 56.611 55.300 -0.045 0.000 1.133 286 M CB -0.152 32.419 32.600 -0.048 0.000 1.356 286 M HN 0.039 nan 8.290 nan 0.000 0.415 287 V N 1.195 121.070 119.914 -0.065 0.000 2.568 287 V HA -0.252 3.865 4.120 -0.004 0.000 0.253 287 V C 1.900 177.957 176.094 -0.062 0.000 1.072 287 V CA 1.941 64.195 62.300 -0.077 0.000 1.084 287 V CB -0.980 30.796 31.823 -0.079 0.000 0.676 287 V HN 0.553 nan 8.190 nan 0.000 0.469 288 E N 0.594 120.765 120.200 -0.048 0.000 2.014 288 E HA -0.142 4.205 4.350 -0.004 0.000 0.190 288 E C 2.177 178.753 176.600 -0.040 0.000 0.980 288 E CA 1.651 58.027 56.400 -0.040 0.000 0.807 288 E CB -0.419 29.263 29.700 -0.031 0.000 0.770 288 E HN 0.713 nan 8.360 nan 0.000 0.451 289 T N 0.060 114.591 114.554 -0.037 0.000 3.215 289 T HA -0.018 4.329 4.350 -0.004 0.000 0.254 289 T C 0.707 175.381 174.700 -0.043 0.000 1.149 289 T CA -0.093 61.986 62.100 -0.035 0.000 1.042 289 T CB -0.276 68.574 68.868 -0.029 0.000 0.966 289 T HN -0.055 nan 8.240 nan 0.000 0.534 290 K N 1.879 122.247 120.400 -0.052 0.000 2.440 290 K HA -0.020 4.297 4.320 -0.004 0.000 0.275 290 K C -0.107 176.458 176.600 -0.058 0.000 1.082 290 K CA 0.290 56.539 56.287 -0.063 0.000 1.135 290 K CB 0.254 32.708 32.500 -0.078 0.000 0.864 290 K HN 0.324 nan 8.250 nan 0.000 0.479 291 K N 3.302 123.666 120.400 -0.059 0.000 2.156 291 K HA 0.389 4.706 4.320 -0.004 0.000 0.254 291 K C -0.800 175.762 176.600 -0.063 0.000 0.950 291 K CA -0.939 55.316 56.287 -0.053 0.000 0.849 291 K CB 1.357 33.830 32.500 -0.046 0.000 1.100 291 K HN 0.453 nan 8.250 nan 0.000 0.434 292 V N 0.157 120.036 119.914 -0.057 0.000 3.247 292 V HA 0.464 4.582 4.120 -0.004 0.000 0.310 292 V C -0.395 175.667 176.094 -0.053 0.000 1.409 292 V CA -0.188 62.075 62.300 -0.062 0.000 1.013 292 V CB 0.925 32.711 31.823 -0.062 0.000 1.118 292 V HN 1.184 nan 8.190 nan 0.000 0.480 293 T N -1.783 112.740 114.554 -0.052 0.000 0.541 293 T HA -0.200 4.148 4.350 -0.004 0.000 0.774 293 T C 0.666 175.340 174.700 -0.044 0.000 0.992 293 T CA 1.218 63.291 62.100 -0.044 0.000 4.077 293 T CB -1.777 67.070 68.868 -0.036 0.000 2.303 293 T HN 2.764 nan 8.240 nan 0.000 0.398 294 S N -1.390 114.288 115.700 -0.036 0.000 1.830 294 S HA -0.195 4.272 4.470 -0.004 0.000 0.248 294 S C 0.920 175.501 174.600 -0.032 0.000 1.098 294 S CA 1.367 59.547 58.200 -0.033 0.000 1.269 294 S CB -1.946 61.231 63.200 -0.038 0.000 1.554 294 S HN 2.362 nan 8.310 nan 0.000 0.560 295 S N -0.991 114.688 115.700 -0.035 0.000 2.506 295 S HA 0.499 4.966 4.470 -0.004 0.000 0.255 295 S C 1.385 175.965 174.600 -0.034 0.000 0.976 295 S CA 0.603 58.783 58.200 -0.032 0.000 1.493 295 S CB 0.473 63.652 63.200 -0.035 0.000 1.241 295 S HN 1.982 nan 8.310 nan 0.000 0.655 296 G N 1.464 110.241 108.800 -0.038 0.000 2.175 296 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.244 296 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.244 296 G C 0.010 174.880 174.900 -0.050 0.000 0.982 296 G CA 0.007 45.084 45.100 -0.038 0.000 0.641 296 G HN 0.638 nan 8.290 nan 0.000 0.527 297 V N 1.648 121.527 119.914 -0.058 0.000 2.644 297 V HA 0.635 4.752 4.120 -0.004 0.000 0.295 297 V C 1.219 177.258 176.094 -0.093 0.000 1.053 297 V CA -0.720 61.535 62.300 -0.075 0.000 0.987 297 V CB 1.614 33.392 31.823 -0.075 0.000 1.006 297 V HN 0.470 nan 8.190 nan 0.000 0.472 298 L N 3.965 125.118 121.223 -0.116 0.000 2.554 298 L HA 0.089 4.427 4.340 -0.004 0.000 0.293 298 L C -0.229 176.559 176.870 -0.138 0.000 1.252 298 L CA 0.898 55.658 54.840 -0.133 0.000 0.862 298 L CB 0.048 42.009 42.059 -0.164 0.000 1.113 298 L HN 0.637 nan 8.230 nan 0.000 0.510 299 L N 5.872 127.024 121.223 -0.119 0.000 2.345 299 L HA 0.467 4.804 4.340 -0.004 0.000 0.274 299 L C -1.341 175.466 176.870 -0.104 0.000 0.999 299 L CA -0.420 54.356 54.840 -0.107 0.000 0.849 299 L CB 0.655 42.667 42.059 -0.077 0.000 1.220 299 L HN 0.527 nan 8.230 nan 0.000 0.422 300 L N 4.692 125.840 121.223 -0.124 0.000 2.280 300 L HA 0.321 4.659 4.340 -0.004 0.000 0.287 300 L C 0.234 177.070 176.870 -0.056 0.000 1.023 300 L CA -0.507 54.276 54.840 -0.095 0.000 0.819 300 L CB 1.572 43.555 42.059 -0.128 0.000 1.212 300 L HN 0.603 nan 8.230 nan 0.000 0.420 301 D N 2.852 123.233 120.400 -0.032 0.000 1.989 301 D HA -0.082 4.555 4.640 -0.004 0.000 0.259 301 D C 0.725 177.036 176.300 0.018 0.000 0.992 301 D CA 0.945 54.940 54.000 -0.010 0.000 0.912 301 D CB 0.208 41.004 40.800 -0.008 0.000 1.083 301 D HN 0.648 nan 8.370 nan 0.000 0.441 302 N N -1.100 117.619 118.700 0.032 0.000 2.285 302 N HA -0.034 4.703 4.740 -0.004 0.000 0.262 302 N C 0.752 176.329 175.510 0.112 0.000 1.299 302 N CA -0.159 52.935 53.050 0.074 0.000 0.930 302 N CB -0.438 38.091 38.487 0.070 0.000 1.157 302 N HN 0.312 nan 8.380 nan 0.000 0.532 303 Y N -0.340 119.977 120.300 0.028 0.000 2.163 303 Y HA -0.089 4.458 4.550 -0.004 0.000 0.288 303 Y C 2.275 178.202 175.900 0.045 0.000 1.136 303 Y CA 1.770 59.894 58.100 0.041 0.000 1.147 303 Y CB -0.632 37.847 38.460 0.032 0.000 0.987 303 Y HN 0.553 nan 8.280 nan 0.000 0.509 304 S N 0.386 116.088 115.700 0.003 0.000 2.392 304 S HA -0.245 4.222 4.470 -0.004 0.000 0.232 304 S C 1.441 175.971 174.600 -0.115 0.000 1.041 304 S CA 1.788 59.942 58.200 -0.076 0.000 1.026 304 S CB -0.421 62.786 63.200 0.012 0.000 0.845 304 S HN 0.566 nan 8.310 nan 0.000 0.465 305 D N 0.455 120.814 120.400 -0.068 0.000 2.120 305 D HA 0.035 4.672 4.640 -0.004 0.000 0.202 305 D C 2.272 178.553 176.300 -0.032 0.000 0.972 305 D CA 0.814 54.788 54.000 -0.045 0.000 0.837 305 D CB -0.139 40.647 40.800 -0.024 0.000 0.989 305 D HN 0.314 nan 8.370 nan 0.000 0.469 306 R N 0.155 120.642 120.500 -0.021 0.000 2.073 306 R HA -0.062 4.275 4.340 -0.004 0.000 0.234 306 R C 2.222 178.542 176.300 0.032 0.000 1.134 306 R CA 0.748 56.920 56.100 0.119 0.000 0.952 306 R CB -0.449 29.960 30.300 0.181 0.000 0.850 306 R HN 0.162 nan 8.270 nan 0.000 0.433 307 I N 1.410 121.808 120.570 -0.287 0.000 2.394 307 I HA -0.228 3.939 4.170 -0.004 0.000 0.251 307 I C 2.459 178.478 176.117 -0.163 0.000 1.136 307 I CA 1.413 62.510 61.300 -0.337 0.000 1.425 307 I CB -0.243 37.283 38.000 -0.790 0.000 1.079 307 I HN 0.163 nan 8.210 nan 0.000 0.425 308 Q N -0.324 119.398 119.800 -0.130 0.000 2.050 308 Q HA -0.176 4.162 4.340 -0.004 0.000 0.202 308 Q C 2.228 178.243 176.000 0.025 0.000 0.980 308 Q CA 2.335 58.108 55.803 -0.050 0.000 0.840 308 Q CB -0.047 28.665 28.738 -0.044 0.000 0.898 308 Q HN 0.423 nan 8.270 nan 0.000 0.424 309 V N 0.981 120.940 119.914 0.075 0.000 2.295 309 V HA -0.288 3.829 4.120 -0.004 0.000 0.246 309 V C 2.328 178.536 176.094 0.191 0.000 1.049 309 V CA 1.655 64.066 62.300 0.186 0.000 1.024 309 V CB -0.514 31.469 31.823 0.268 0.000 0.648 309 V HN 0.403 nan 8.190 nan 0.000 0.447 310 L N -0.627 120.621 121.223 0.042 0.000 2.046 310 L HA -0.258 4.080 4.340 -0.004 0.000 0.208 310 L C 2.678 179.518 176.870 -0.050 0.000 1.077 310 L CA 1.676 56.454 54.840 -0.103 0.000 0.747 310 L CB -0.666 41.248 42.059 -0.242 0.000 0.896 310 L HN 0.382 nan 8.230 nan 0.000 0.432 311 Q N -0.317 119.468 119.800 -0.026 0.000 2.084 311 Q HA -0.191 4.147 4.340 -0.004 0.000 0.202 311 Q C 2.038 178.044 176.000 0.011 0.000 0.978 311 Q CA 1.399 57.191 55.803 -0.018 0.000 0.844 311 Q CB -0.155 28.567 28.738 -0.027 0.000 0.898 311 Q HN 0.497 nan 8.270 nan 0.000 0.426 312 N N 0.288 119.022 118.700 0.058 0.000 2.270 312 N HA -0.098 4.639 4.740 -0.004 0.000 0.181 312 N C 1.670 177.116 175.510 -0.108 0.000 1.016 312 N CA 0.767 53.874 53.050 0.095 0.000 0.870 312 N CB -0.081 38.534 38.487 0.213 0.000 0.979 312 N HN 0.276 nan 8.380 nan 0.000 0.431 313 M N 0.653 120.173 119.600 -0.134 0.000 2.065 313 M HA -0.142 4.335 4.480 -0.004 0.000 0.259 313 M C 1.746 177.825 176.300 -0.368 0.000 1.069 313 M CA 1.453 56.467 55.300 -0.478 0.000 1.110 313 M CB 0.024 32.538 32.600 -0.144 0.000 1.328 313 M HN -0.141 nan 8.290 nan 0.000 0.405 314 V N -0.355 119.448 119.914 -0.184 0.000 2.515 314 V HA -0.259 3.858 4.120 -0.004 0.000 0.250 314 V C 2.314 178.336 176.094 -0.120 0.000 1.058 314 V CA 2.121 64.328 62.300 -0.156 0.000 1.064 314 V CB -1.262 30.491 31.823 -0.116 0.000 0.675 314 V HN 0.599 nan 8.190 nan 0.000 0.461 315 H N -0.463 118.499 119.070 -0.181 0.000 2.389 315 H HA -0.153 4.400 4.556 -0.004 0.000 0.299 315 H C 2.182 177.415 175.328 -0.159 0.000 1.081 315 H CA 2.021 57.999 56.048 -0.117 0.000 1.345 315 H CB -0.488 29.241 29.762 -0.055 0.000 1.393 315 H HN 0.413 nan 8.280 nan 0.000 0.520 316 C N 0.066 119.128 119.300 -0.396 0.000 2.457 316 C HA 0.155 4.612 4.460 -0.004 0.000 0.278 316 C C 3.047 177.988 174.990 -0.082 0.000 1.309 316 C CA 0.835 59.494 59.018 -0.599 0.000 1.735 316 C CB -1.158 25.728 27.740 -1.423 0.000 1.992 316 C HN 0.769 nan 8.230 nan 0.000 0.493 317 A N 0.260 123.012 122.820 -0.113 0.000 1.968 317 A HA -0.185 4.133 4.320 -0.004 0.000 0.217 317 A C 1.824 179.360 177.584 -0.081 0.000 1.169 317 A CA 2.079 54.111 52.037 -0.009 0.000 0.638 317 A CB -0.559 18.380 19.000 -0.101 0.000 0.812 317 A HN 0.546 nan 8.150 nan 0.000 0.446 318 D N -0.436 119.896 120.400 -0.114 0.000 2.224 318 D HA -0.024 4.614 4.640 -0.004 0.000 0.205 318 D C 1.021 177.373 176.300 0.087 0.000 0.965 318 D CA 0.788 54.764 54.000 -0.041 0.000 0.852 318 D CB -0.051 40.732 40.800 -0.028 0.000 0.947 318 D HN 0.377 nan 8.370 nan 0.000 0.494 319 L N 0.460 121.715 121.223 0.053 0.000 3.094 319 L HA 0.251 4.589 4.340 -0.004 0.000 0.254 319 L C 1.245 178.252 176.870 0.228 0.000 1.298 319 L CA -0.042 54.878 54.840 0.133 0.000 1.050 319 L CB 0.347 42.414 42.059 0.013 0.000 1.420 319 L HN 0.012 nan 8.230 nan 0.000 0.548 320 S N -1.766 114.026 115.700 0.154 0.000 2.517 320 S HA -0.083 4.384 4.470 -0.004 0.000 0.214 320 S C 1.489 175.997 174.600 -0.152 0.000 0.991 320 S CA 0.415 58.674 58.200 0.098 0.000 0.906 320 S CB -0.267 63.030 63.200 0.161 0.000 0.789 320 S HN 0.646 nan 8.310 nan 0.000 0.513 321 N N 3.073 121.682 118.700 -0.153 0.000 2.149 321 N HA -0.047 4.690 4.740 -0.004 0.000 0.188 321 N C -1.298 174.039 175.510 -0.287 0.000 1.019 321 N CA 1.371 54.345 53.050 -0.126 0.000 0.857 321 N CB -1.802 36.650 38.487 -0.059 0.000 0.997 321 N HN 0.365 nan 8.380 nan 0.000 0.426 322 P HA -0.029 nan 4.420 nan 0.000 0.233 322 P C 0.751 177.619 177.300 -0.719 0.000 1.167 322 P CA 1.200 63.587 63.100 -1.188 0.000 0.770 322 P CB -0.009 31.364 31.700 -0.545 0.000 0.837 323 T N -5.162 109.121 114.554 -0.451 0.000 3.086 323 T HA 0.165 4.513 4.350 -0.004 0.000 0.250 323 T C 0.807 175.483 174.700 -0.040 0.000 1.074 323 T CA -0.141 61.772 62.100 -0.311 0.000 0.988 323 T CB -0.219 68.301 68.868 -0.581 0.000 0.988 323 T HN -0.167 nan 8.240 nan 0.000 0.530 324 K N 2.090 122.441 120.400 -0.082 0.000 2.090 324 K HA 0.452 4.769 4.320 -0.004 0.000 0.249 324 K C -2.787 173.852 176.600 0.065 0.000 0.995 324 K CA -2.728 53.552 56.287 -0.011 0.000 0.914 324 K CB 0.286 32.753 32.500 -0.054 0.000 1.057 324 K HN 0.030 nan 8.250 nan 0.000 0.462 325 P HA -0.104 nan 4.420 nan 0.000 0.264 325 P C 0.961 178.297 177.300 0.060 0.000 1.179 325 P CA 0.031 63.167 63.100 0.059 0.000 0.763 325 P CB 0.371 32.106 31.700 0.059 0.000 0.806 326 L N 4.122 125.339 121.223 -0.011 0.000 2.064 326 L HA -0.271 4.066 4.340 -0.004 0.000 0.216 326 L C 2.297 179.087 176.870 -0.132 0.000 1.077 326 L CA 2.022 56.797 54.840 -0.109 0.000 0.766 326 L CB -1.105 40.726 42.059 -0.380 0.000 0.890 326 L HN 0.472 nan 8.230 nan 0.000 0.435 327 Q N -1.198 118.531 119.800 -0.117 0.000 2.181 327 Q HA -0.212 4.125 4.340 -0.004 0.000 0.205 327 Q C 2.208 178.160 176.000 -0.080 0.000 0.980 327 Q CA 1.800 57.528 55.803 -0.125 0.000 0.862 327 Q CB -0.108 28.569 28.738 -0.102 0.000 0.905 327 Q HN 0.633 nan 8.270 nan 0.000 0.429 328 L N -0.717 120.527 121.223 0.035 0.000 2.034 328 L HA -0.148 4.189 4.340 -0.004 0.000 0.203 328 L C 2.411 179.423 176.870 0.235 0.000 1.074 328 L CA 1.014 55.930 54.840 0.127 0.000 0.748 328 L CB -0.745 41.453 42.059 0.230 0.000 0.905 328 L HN 0.338 nan 8.230 nan 0.000 0.439 329 Y N 1.569 121.963 120.300 0.157 0.000 2.069 329 Y HA -0.319 4.229 4.550 -0.005 0.000 0.278 329 Y C 2.768 178.779 175.900 0.185 0.000 1.175 329 Y CA 1.606 59.850 58.100 0.241 0.000 1.134 329 Y CB -0.515 38.038 38.460 0.155 0.000 0.965 329 Y HN 0.060 nan 8.280 nan 0.000 0.498 330 R N -0.033 120.436 120.500 -0.053 0.000 2.120 330 R HA -0.192 4.145 4.340 -0.004 0.000 0.234 330 R C 2.221 178.445 176.300 -0.127 0.000 1.123 330 R CA 1.662 57.659 56.100 -0.171 0.000 0.975 330 R CB -0.377 29.779 30.300 -0.240 0.000 0.866 330 R HN 0.604 nan 8.270 nan 0.000 0.446 331 Q N -0.891 118.778 119.800 -0.218 0.000 2.119 331 Q HA -0.182 4.155 4.340 -0.004 0.000 0.201 331 Q C 1.882 177.712 176.000 -0.282 0.000 0.972 331 Q CA 1.489 57.018 55.803 -0.457 0.000 0.847 331 Q CB -0.125 28.014 28.738 -0.999 0.000 0.903 331 Q HN 0.476 nan 8.270 nan 0.000 0.433 332 W N 0.496 121.878 121.300 0.137 0.000 2.381 332 W HA -0.136 4.521 4.660 -0.004 0.000 0.301 332 W C 2.458 179.053 176.519 0.128 0.000 1.205 332 W CA 1.082 58.589 57.345 0.270 0.000 1.285 332 W CB -0.195 29.496 29.460 0.385 0.000 1.133 332 W HN 0.079 nan 8.180 nan 0.000 0.521 333 T N 0.135 114.842 114.554 0.254 0.000 2.708 333 T HA -0.214 4.134 4.350 -0.004 0.000 0.266 333 T C 1.079 175.752 174.700 -0.044 0.000 1.037 333 T CA 1.778 63.904 62.100 0.043 0.000 1.146 333 T CB -0.623 68.227 68.868 -0.031 0.000 0.865 333 T HN 0.057 nan 8.240 nan 0.000 0.435 334 D N 1.138 121.517 120.400 -0.035 0.000 2.133 334 D HA -0.093 4.544 4.640 -0.004 0.000 0.195 334 D C 2.363 178.621 176.300 -0.071 0.000 0.997 334 D CA 1.123 55.090 54.000 -0.055 0.000 0.840 334 D CB -0.288 40.464 40.800 -0.079 0.000 0.947 334 D HN 0.358 nan 8.370 nan 0.000 0.452 335 R N -0.176 120.309 120.500 -0.024 0.000 2.073 335 R HA -0.076 4.261 4.340 -0.004 0.000 0.234 335 R C 2.366 178.607 176.300 -0.098 0.000 1.134 335 R CA 0.596 56.708 56.100 0.021 0.000 0.952 335 R CB -0.369 30.046 30.300 0.191 0.000 0.850 335 R HN 0.126 nan 8.270 nan 0.000 0.433 336 I N 0.505 120.924 120.570 -0.251 0.000 2.252 336 I HA -0.228 3.939 4.170 -0.004 0.000 0.245 336 I C 1.854 177.451 176.117 -0.868 0.000 1.102 336 I CA 1.538 62.345 61.300 -0.823 0.000 1.385 336 I CB -0.060 37.209 38.000 -1.217 0.000 1.064 336 I HN 0.123 nan 8.210 nan 0.000 0.414 337 M N -0.187 119.070 119.600 -0.572 0.000 2.086 337 M HA -0.217 4.260 4.480 -0.004 0.000 0.261 337 M C 2.248 178.151 176.300 -0.662 0.000 1.067 337 M CA 1.601 56.517 55.300 -0.641 0.000 1.116 337 M CB -1.538 30.775 32.600 -0.478 0.000 1.348 337 M HN 0.378 nan 8.290 nan 0.000 0.407 338 E N 0.314 120.345 120.200 -0.283 0.000 2.058 338 E HA -0.264 4.083 4.350 -0.004 0.000 0.194 338 E C 1.967 178.536 176.600 -0.052 0.000 0.997 338 E CA 1.738 58.113 56.400 -0.041 0.000 0.801 338 E CB -0.049 29.650 29.700 -0.001 0.000 0.746 338 E HN 0.575 nan 8.360 nan 0.000 0.450 339 E N -0.862 119.249 120.200 -0.147 0.000 2.110 339 E HA -0.184 4.163 4.350 -0.004 0.000 0.193 339 E C 1.830 178.427 176.600 -0.004 0.000 0.988 339 E CA 1.018 57.363 56.400 -0.093 0.000 0.804 339 E CB -0.085 29.519 29.700 -0.161 0.000 0.745 339 E HN 0.252 nan 8.360 nan 0.000 0.458 340 F N -0.212 119.597 119.950 -0.235 0.000 2.186 340 F HA -0.107 4.417 4.527 -0.005 0.000 0.299 340 F C 1.883 177.608 175.800 -0.125 0.000 1.090 340 F CA 0.713 58.567 58.000 -0.242 0.000 1.307 340 F CB -0.694 38.074 39.000 -0.386 0.000 1.019 340 F HN 0.104 nan 8.300 nan 0.000 0.489 341 F N 0.313 120.333 119.950 0.118 0.000 2.163 341 F HA -0.076 4.449 4.527 -0.004 0.000 0.297 341 F C 2.422 178.218 175.800 -0.008 0.000 1.094 341 F CA 0.815 58.827 58.000 0.020 0.000 1.290 341 F CB -1.287 37.704 39.000 -0.014 0.000 1.017 341 F HN -0.128 nan 8.300 nan 0.000 0.483 342 R N -0.008 120.600 120.500 0.180 0.000 2.105 342 R HA -0.231 4.106 4.340 -0.004 0.000 0.239 342 R C 2.173 178.486 176.300 0.022 0.000 1.135 342 R CA 1.640 57.787 56.100 0.079 0.000 0.967 342 R CB -0.527 29.802 30.300 0.048 0.000 0.861 342 R HN 0.409 nan 8.270 nan 0.000 0.442 343 Q N -0.158 119.646 119.800 0.007 0.000 2.083 343 Q HA -0.085 4.252 4.340 -0.004 0.000 0.198 343 Q C 2.096 178.084 176.000 -0.020 0.000 0.969 343 Q CA 1.525 57.264 55.803 -0.106 0.000 0.838 343 Q CB -0.129 28.544 28.738 -0.109 0.000 0.900 343 Q HN 0.407 nan 8.270 nan 0.000 0.436 344 G N 0.766 109.601 108.800 0.057 0.000 2.440 344 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.218 344 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.218 344 G C 0.952 175.889 174.900 0.061 0.000 1.154 344 G CA 1.117 46.262 45.100 0.074 0.000 0.767 344 G HN 0.372 nan 8.290 nan 0.000 0.552 345 D N 0.466 120.895 120.400 0.049 0.000 2.084 345 D HA -0.064 4.574 4.640 -0.004 0.000 0.194 345 D C 2.690 179.025 176.300 0.059 0.000 0.990 345 D CA 0.684 54.705 54.000 0.035 0.000 0.826 345 D CB -0.282 40.532 40.800 0.023 0.000 0.971 345 D HN 0.234 nan 8.370 nan 0.000 0.453 346 R N 0.665 121.198 120.500 0.055 0.000 2.096 346 R HA -0.097 4.240 4.340 -0.004 0.000 0.235 346 R C 2.231 178.645 176.300 0.190 0.000 1.127 346 R CA 0.929 57.088 56.100 0.099 0.000 0.968 346 R CB -0.184 30.143 30.300 0.044 0.000 0.861 346 R HN 0.394 nan 8.270 nan 0.000 0.440 347 E N 0.259 120.583 120.200 0.207 0.000 2.051 347 E HA -0.226 4.122 4.350 -0.004 0.000 0.192 347 E C 2.115 178.801 176.600 0.143 0.000 0.991 347 E CA 1.016 57.567 56.400 0.252 0.000 0.799 347 E CB -0.124 29.707 29.700 0.219 0.000 0.748 347 E HN 0.224 nan 8.360 nan 0.000 0.449 348 R N 1.442 122.005 120.500 0.106 0.000 2.080 348 R HA -0.215 4.122 4.340 -0.004 0.000 0.236 348 R C 1.977 178.321 176.300 0.074 0.000 1.137 348 R CA 2.009 58.157 56.100 0.081 0.000 0.943 348 R CB -0.109 30.236 30.300 0.075 0.000 0.846 348 R HN 0.145 nan 8.270 nan 0.000 0.431 349 E N -0.175 120.071 120.200 0.078 0.000 2.187 349 E HA -0.234 4.113 4.350 -0.004 0.000 0.199 349 E C 1.791 178.428 176.600 0.062 0.000 1.004 349 E CA 1.490 57.930 56.400 0.067 0.000 0.813 349 E CB -0.076 29.667 29.700 0.071 0.000 0.736 349 E HN 0.462 nan 8.360 nan 0.000 0.468 350 R N -0.700 119.843 120.500 0.073 0.000 2.334 350 R HA 0.156 4.493 4.340 -0.004 0.000 0.216 350 R C 1.087 177.410 176.300 0.038 0.000 0.905 350 R CA 0.459 56.591 56.100 0.053 0.000 1.064 350 R CB 0.751 31.085 30.300 0.058 0.000 1.046 350 R HN 0.212 nan 8.270 nan 0.000 0.508 351 G N 1.679 110.506 108.800 0.045 0.000 2.143 351 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.248 351 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.248 351 G C 0.169 175.089 174.900 0.032 0.000 0.991 351 G CA 0.095 45.215 45.100 0.034 0.000 0.689 351 G HN 0.175 nan 8.290 nan 0.000 0.522 352 M N 0.385 120.011 119.600 0.044 0.000 2.250 352 M HA 0.283 4.760 4.480 -0.004 0.000 0.344 352 M C 0.806 177.135 176.300 0.048 0.000 1.150 352 M CA -0.270 55.054 55.300 0.039 0.000 1.147 352 M CB 0.773 33.404 32.600 0.052 0.000 1.498 352 M HN 0.313 nan 8.290 nan 0.000 0.461 353 E N 2.536 122.756 120.200 0.034 0.000 2.558 353 E HA 0.018 4.365 4.350 -0.004 0.000 0.255 353 E C -1.005 175.622 176.600 0.044 0.000 0.968 353 E CA -0.048 56.371 56.400 0.031 0.000 0.939 353 E CB 0.441 30.152 29.700 0.019 0.000 0.921 353 E HN 0.448 nan 8.360 nan 0.000 0.477 354 I N 4.391 124.986 120.570 0.041 0.000 2.436 354 I HA -0.018 4.149 4.170 -0.004 0.000 0.289 354 I C 0.504 176.630 176.117 0.014 0.000 1.083 354 I CA -0.185 61.140 61.300 0.042 0.000 1.372 354 I CB 0.866 38.894 38.000 0.045 0.000 1.408 354 I HN 0.447 nan 8.210 nan 0.000 0.516 355 S N 7.905 123.607 115.700 0.003 0.000 2.563 355 S HA 0.091 4.558 4.470 -0.004 0.000 0.284 355 S C -2.092 172.444 174.600 -0.107 0.000 1.331 355 S CA -0.800 57.368 58.200 -0.054 0.000 1.047 355 S CB 0.016 63.170 63.200 -0.077 0.000 0.859 355 S HN 0.426 nan 8.310 nan 0.000 0.514 356 P HA 0.008 nan 4.420 nan 0.000 0.263 356 P C 0.565 177.720 177.300 -0.241 0.000 1.175 356 P CA 0.645 63.656 63.100 -0.149 0.000 0.761 356 P CB 0.090 31.703 31.700 -0.146 0.000 0.794 357 M N -0.526 118.992 119.600 -0.135 0.000 2.891 357 M HA -0.305 4.172 4.480 -0.004 0.000 0.178 357 M C 0.723 176.996 176.300 -0.044 0.000 0.649 357 M CA 0.952 56.187 55.300 -0.108 0.000 0.675 357 M CB -2.518 29.946 32.600 -0.227 0.000 2.440 357 M HN 0.360 nan 8.290 nan 0.000 0.288 358 C N 0.445 119.711 119.300 -0.057 0.000 2.514 358 C HA 0.047 4.505 4.460 -0.004 0.000 0.271 358 C C 1.154 176.295 174.990 0.251 0.000 1.399 358 C CA -0.035 59.032 59.018 0.083 0.000 1.765 358 C CB -0.648 27.082 27.740 -0.017 0.000 1.893 358 C HN 0.431 nan 8.230 nan 0.000 0.531 359 D N 1.958 122.459 120.400 0.169 0.000 2.402 359 D HA 0.016 4.653 4.640 -0.004 0.000 0.235 359 D C 1.202 177.499 176.300 -0.005 0.000 1.226 359 D CA 0.084 54.133 54.000 0.082 0.000 0.918 359 D CB 0.474 41.314 40.800 0.067 0.000 1.043 359 D HN 0.558 nan 8.370 nan 0.000 0.506 360 K N 2.809 123.017 120.400 -0.319 0.000 2.585 360 K HA -0.151 4.166 4.320 -0.004 0.000 0.194 360 K C 0.662 176.920 176.600 -0.569 0.000 1.037 360 K CA 1.029 56.732 56.287 -0.974 0.000 0.964 360 K CB 0.076 31.836 32.500 -1.234 0.000 0.787 360 K HN 0.387 nan 8.250 nan 0.000 0.488 361 H N 0.760 119.729 119.070 -0.169 0.000 2.516 361 H HA 0.128 4.681 4.556 -0.004 0.000 0.284 361 H C 0.333 175.628 175.328 -0.055 0.000 0.999 361 H CA 0.453 56.438 56.048 -0.104 0.000 1.303 361 H CB 0.359 30.082 29.762 -0.064 0.000 1.452 361 H HN 0.290 nan 8.280 nan 0.000 0.530 362 N N 1.216 119.968 118.700 0.088 0.000 2.538 362 N HA 0.261 4.999 4.740 -0.004 0.000 0.291 362 N C -0.136 175.419 175.510 0.075 0.000 1.323 362 N CA -0.083 53.009 53.050 0.070 0.000 0.934 362 N CB 0.831 39.357 38.487 0.065 0.000 1.255 362 N HN 0.113 nan 8.380 nan 0.000 0.509 363 A N 0.152 123.017 122.820 0.075 0.000 2.462 363 A HA 0.414 4.731 4.320 -0.004 0.000 0.243 363 A C 0.578 178.234 177.584 0.119 0.000 1.076 363 A CA 0.102 52.227 52.037 0.148 0.000 0.773 363 A CB 0.348 19.452 19.000 0.173 0.000 1.010 363 A HN 0.187 nan 8.150 nan 0.000 0.493 364 S N 1.892 117.669 115.700 0.127 0.000 2.665 364 S HA 0.174 4.641 4.470 -0.004 0.000 0.235 364 S C 1.220 175.873 174.600 0.089 0.000 1.084 364 S CA -0.233 58.022 58.200 0.091 0.000 1.151 364 S CB 0.323 63.563 63.200 0.066 0.000 1.151 364 S HN 0.540 nan 8.310 nan 0.000 0.461 365 V N 1.772 121.759 119.914 0.121 0.000 2.257 365 V HA -0.345 3.772 4.120 -0.004 0.000 0.257 365 V C 2.343 178.459 176.094 0.038 0.000 1.077 365 V CA 2.322 64.677 62.300 0.091 0.000 1.063 365 V CB -0.637 31.273 31.823 0.144 0.000 0.664 365 V HN 0.507 nan 8.190 nan 0.000 0.450 366 E N -0.031 120.229 120.200 0.100 0.000 2.085 366 E HA -0.209 4.138 4.350 -0.004 0.000 0.194 366 E C 2.195 178.818 176.600 0.039 0.000 0.994 366 E CA 1.414 57.888 56.400 0.122 0.000 0.801 366 E CB -0.318 29.479 29.700 0.162 0.000 0.743 366 E HN 0.617 nan 8.360 nan 0.000 0.453 367 K N 0.190 120.621 120.400 0.051 0.000 2.057 367 K HA 0.004 4.322 4.320 -0.004 0.000 0.206 367 K C 2.370 179.001 176.600 0.053 0.000 1.050 367 K CA 1.147 57.468 56.287 0.058 0.000 0.935 367 K CB -0.105 32.430 32.500 0.059 0.000 0.715 367 K HN -0.047 nan 8.250 nan 0.000 0.439 368 S N 1.268 116.987 115.700 0.031 0.000 2.359 368 S HA -0.183 4.284 4.470 -0.004 0.000 0.223 368 S C 1.952 176.590 174.600 0.065 0.000 1.039 368 S CA 1.278 59.499 58.200 0.035 0.000 1.042 368 S CB -0.220 62.982 63.200 0.003 0.000 0.915 368 S HN 0.265 nan 8.310 nan 0.000 0.439 369 Q N 0.627 120.396 119.800 -0.052 0.000 2.096 369 Q HA -0.062 4.275 4.340 -0.004 0.000 0.204 369 Q C 2.471 178.528 176.000 0.094 0.000 0.982 369 Q CA 1.124 56.897 55.803 -0.050 0.000 0.850 369 Q CB -1.007 27.340 28.738 -0.652 0.000 0.901 369 Q HN 0.470 nan 8.270 nan 0.000 0.422 370 V N 0.344 120.293 119.914 0.058 0.000 2.358 370 V HA -0.172 3.946 4.120 -0.004 0.000 0.246 370 V C 2.329 178.540 176.094 0.196 0.000 1.047 370 V CA 1.847 64.230 62.300 0.138 0.000 1.035 370 V CB -1.289 30.611 31.823 0.129 0.000 0.658 370 V HN 0.431 nan 8.190 nan 0.000 0.452 371 G N -0.679 108.253 108.800 0.220 0.000 2.421 371 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.216 371 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.216 371 G C 1.548 176.693 174.900 0.409 0.000 1.171 371 G CA 0.990 46.283 45.100 0.321 0.000 0.775 371 G HN 0.457 nan 8.290 nan 0.000 0.543 372 F N 1.483 121.524 119.950 0.152 0.000 2.171 372 F HA 0.071 4.595 4.527 -0.005 0.000 0.300 372 F C 2.434 178.331 175.800 0.163 0.000 1.090 372 F CA 0.766 58.850 58.000 0.140 0.000 1.293 372 F CB -0.160 38.895 39.000 0.091 0.000 1.013 372 F HN 0.102 nan 8.300 nan 0.000 0.486 373 I N -0.218 120.405 120.570 0.088 0.000 2.353 373 I HA -0.227 3.940 4.170 -0.004 0.000 0.248 373 I C 1.785 177.923 176.117 0.035 0.000 1.119 373 I CA 1.182 62.478 61.300 -0.008 0.000 1.417 373 I CB -0.512 37.554 38.000 0.110 0.000 1.078 373 I HN 0.039 nan 8.210 nan 0.000 0.421 374 D N 0.219 120.648 120.400 0.049 0.000 2.162 374 D HA -0.132 4.506 4.640 -0.004 0.000 0.203 374 D C 1.938 178.129 176.300 -0.182 0.000 0.967 374 D CA 1.556 55.491 54.000 -0.108 0.000 0.840 374 D CB -0.148 40.504 40.800 -0.246 0.000 0.972 374 D HN 0.362 nan 8.370 nan 0.000 0.482 375 Y N -0.156 120.177 120.300 0.055 0.000 2.503 375 Y HA 0.236 4.783 4.550 -0.005 0.000 0.278 375 Y C 2.104 178.056 175.900 0.087 0.000 1.111 375 Y CA 0.260 58.407 58.100 0.078 0.000 1.270 375 Y CB 0.405 38.922 38.460 0.093 0.000 1.063 375 Y HN -0.082 nan 8.280 nan 0.000 0.548 376 I N -2.455 118.184 120.570 0.114 0.000 3.674 376 I HA -0.066 4.102 4.170 -0.004 0.000 0.248 376 I C 1.820 177.877 176.117 -0.100 0.000 1.134 376 I CA 0.234 61.524 61.300 -0.017 0.000 1.519 376 I CB -0.388 37.472 38.000 -0.234 0.000 1.598 376 I HN -0.247 nan 8.210 nan 0.000 0.442 377 V N 1.366 121.074 119.914 -0.343 0.000 2.255 377 V HA -0.323 3.794 4.120 -0.004 0.000 0.247 377 V C 2.505 178.668 176.094 0.115 0.000 1.051 377 V CA 2.261 64.466 62.300 -0.160 0.000 1.018 377 V CB -1.045 30.581 31.823 -0.330 0.000 0.641 377 V HN 0.484 nan 8.190 nan 0.000 0.445 378 H N 0.807 119.889 119.070 0.020 0.000 2.326 378 H HA -0.071 4.482 4.556 -0.004 0.000 0.301 378 H C 0.044 175.441 175.328 0.115 0.000 1.081 378 H CA 2.085 58.182 56.048 0.083 0.000 1.334 378 H CB -1.001 28.777 29.762 0.028 0.000 1.385 378 H HN 0.331 nan 8.280 nan 0.000 0.504 379 P HA -0.144 nan 4.420 nan 0.000 0.216 379 P C 1.886 179.274 177.300 0.146 0.000 1.150 379 P CA 0.810 64.027 63.100 0.194 0.000 0.837 379 P CB -0.087 31.713 31.700 0.167 0.000 0.786 380 L N -1.817 119.496 121.223 0.151 0.000 2.005 380 L HA -0.045 4.293 4.340 -0.004 0.000 0.207 380 L C 2.021 178.891 176.870 -0.000 0.000 1.072 380 L CA 1.814 56.706 54.840 0.086 0.000 0.744 380 L CB -1.384 40.710 42.059 0.059 0.000 0.895 380 L HN -0.056 nan 8.230 nan 0.000 0.433 381 W N 0.155 121.445 121.300 -0.017 0.000 2.425 381 W HA -0.089 4.568 4.660 -0.004 0.000 0.277 381 W C 2.625 179.137 176.519 -0.010 0.000 1.231 381 W CA 1.324 58.661 57.345 -0.014 0.000 1.248 381 W CB -0.125 29.258 29.460 -0.129 0.000 1.117 381 W HN 0.296 nan 8.180 nan 0.000 0.568 382 E N -0.293 119.957 120.200 0.084 0.000 2.047 382 E HA -0.183 4.165 4.350 -0.004 0.000 0.191 382 E C 1.839 178.488 176.600 0.083 0.000 0.987 382 E CA 1.986 58.412 56.400 0.043 0.000 0.799 382 E CB -0.132 29.605 29.700 0.061 0.000 0.752 382 E HN 0.083 nan 8.360 nan 0.000 0.449 383 T N 0.745 115.347 114.554 0.081 0.000 2.788 383 T HA -0.171 4.177 4.350 -0.004 0.000 0.268 383 T C 1.246 175.966 174.700 0.033 0.000 1.044 383 T CA 1.065 63.194 62.100 0.047 0.000 1.139 383 T CB -0.387 68.509 68.868 0.047 0.000 0.867 383 T HN 0.432 nan 8.240 nan 0.000 0.454 384 W N 1.987 123.223 121.300 -0.106 0.000 2.388 384 W HA 0.022 4.679 4.660 -0.005 0.000 0.294 384 W C 2.399 178.880 176.519 -0.062 0.000 1.212 384 W CA 0.970 58.224 57.345 -0.152 0.000 1.271 384 W CB -0.416 28.819 29.460 -0.375 0.000 1.126 384 W HN 0.297 nan 8.180 nan 0.000 0.535 385 A N 0.643 123.545 122.820 0.138 0.000 1.969 385 A HA -0.212 4.105 4.320 -0.004 0.000 0.218 385 A C 1.644 179.247 177.584 0.032 0.000 1.169 385 A CA 2.016 54.117 52.037 0.107 0.000 0.635 385 A CB -0.860 18.238 19.000 0.163 0.000 0.810 385 A HN 0.189 nan 8.150 nan 0.000 0.445 386 D N -0.351 120.045 120.400 -0.007 0.000 2.084 386 D HA -0.126 4.511 4.640 -0.004 0.000 0.196 386 D C 1.851 178.084 176.300 -0.111 0.000 0.985 386 D CA 1.215 55.191 54.000 -0.039 0.000 0.826 386 D CB -0.517 40.251 40.800 -0.054 0.000 0.978 386 D HN 0.316 nan 8.370 nan 0.000 0.456 387 L N 0.762 121.844 121.223 -0.235 0.000 2.013 387 L HA -0.156 4.181 4.340 -0.004 0.000 0.212 387 L C 1.863 178.533 176.870 -0.333 0.000 1.073 387 L CA 1.550 56.188 54.840 -0.336 0.000 0.753 387 L CB -0.220 41.503 42.059 -0.560 0.000 0.890 387 L HN 0.105 nan 8.230 nan 0.000 0.432 388 V N -3.667 116.012 119.914 -0.392 0.000 3.319 388 V HA 0.196 4.313 4.120 -0.004 0.000 0.317 388 V C 1.057 177.082 176.094 -0.114 0.000 1.411 388 V CA -0.639 61.502 62.300 -0.265 0.000 1.112 388 V CB -1.375 30.256 31.823 -0.321 0.000 1.031 388 V HN 0.393 nan 8.190 nan 0.000 0.448 389 H N 3.866 122.848 119.070 -0.146 0.000 3.092 389 H HA 0.082 4.635 4.556 -0.005 0.000 0.332 389 H C -1.363 173.924 175.328 -0.069 0.000 1.029 389 H CA 0.353 56.350 56.048 -0.084 0.000 1.376 389 H CB 1.838 31.558 29.762 -0.070 0.000 1.329 389 H HN 0.304 nan 8.280 nan 0.000 0.598 390 P HA -0.004 nan 4.420 nan 0.000 0.251 390 P C 0.601 177.674 177.300 -0.378 0.000 1.223 390 P CA 0.133 62.691 63.100 -0.904 0.000 0.796 390 P CB 0.470 31.763 31.700 -0.679 0.000 1.068 391 D N 2.017 122.293 120.400 -0.208 0.000 2.360 391 D HA -0.206 4.432 4.640 -0.004 0.000 0.192 391 D C 1.421 177.666 176.300 -0.092 0.000 1.025 391 D CA 2.080 56.010 54.000 -0.116 0.000 0.903 391 D CB -0.642 40.118 40.800 -0.067 0.000 0.900 391 D HN 0.276 nan 8.370 nan 0.000 0.452 392 A N -0.303 122.477 122.820 -0.067 0.000 2.708 392 A HA 0.204 4.521 4.320 -0.004 0.000 0.293 392 A C 1.545 179.102 177.584 -0.044 0.000 1.303 392 A CA -0.241 51.786 52.037 -0.016 0.000 0.949 392 A CB 0.337 19.451 19.000 0.191 0.000 1.121 392 A HN -0.035 nan 8.150 nan 0.000 0.542 393 Q N 0.724 120.465 119.800 -0.097 0.000 2.049 393 Q HA -0.141 4.196 4.340 -0.004 0.000 0.198 393 Q C 1.134 177.096 176.000 -0.064 0.000 0.971 393 Q CA 2.214 57.975 55.803 -0.070 0.000 0.833 393 Q CB -0.142 28.538 28.738 -0.098 0.000 0.896 393 Q HN 0.580 nan 8.270 nan 0.000 0.434 394 D N -0.232 120.115 120.400 -0.088 0.000 2.149 394 D HA -0.140 4.497 4.640 -0.004 0.000 0.198 394 D C 1.880 178.108 176.300 -0.121 0.000 0.990 394 D CA 1.196 55.147 54.000 -0.082 0.000 0.839 394 D CB -0.053 40.701 40.800 -0.076 0.000 0.948 394 D HN 0.364 nan 8.370 nan 0.000 0.460 395 I N 0.335 120.771 120.570 -0.223 0.000 2.315 395 I HA -0.228 3.940 4.170 -0.004 0.000 0.248 395 I C 2.314 178.276 176.117 -0.258 0.000 1.117 395 I CA 0.362 61.450 61.300 -0.355 0.000 1.404 395 I CB -0.028 37.558 38.000 -0.690 0.000 1.071 395 I HN 0.008 nan 8.210 nan 0.000 0.419 396 L N 0.692 121.830 121.223 -0.141 0.000 2.093 396 L HA -0.196 4.142 4.340 -0.004 0.000 0.208 396 L C 1.961 178.806 176.870 -0.042 0.000 1.085 396 L CA 1.932 56.719 54.840 -0.088 0.000 0.755 396 L CB -0.790 41.264 42.059 -0.009 0.000 0.904 396 L HN 0.174 nan 8.230 nan 0.000 0.435 397 D N -1.015 119.372 120.400 -0.022 0.000 2.084 397 D HA -0.164 4.473 4.640 -0.004 0.000 0.194 397 D C 1.981 178.291 176.300 0.017 0.000 0.990 397 D CA 2.000 56.009 54.000 0.015 0.000 0.826 397 D CB -0.305 40.501 40.800 0.011 0.000 0.971 397 D HN 0.333 nan 8.370 nan 0.000 0.453 398 T N 1.518 116.063 114.554 -0.014 0.000 2.803 398 T HA -0.164 4.184 4.350 -0.004 0.000 0.269 398 T C 1.931 176.633 174.700 0.002 0.000 1.052 398 T CA 0.593 62.694 62.100 0.002 0.000 1.136 398 T CB -0.262 68.606 68.868 0.001 0.000 0.864 398 T HN 0.033 nan 8.240 nan 0.000 0.467 399 L N 1.221 122.414 121.223 -0.051 0.000 2.044 399 L HA 0.026 4.363 4.340 -0.004 0.000 0.205 399 L C 2.309 179.233 176.870 0.090 0.000 1.075 399 L CA 1.756 56.566 54.840 -0.050 0.000 0.747 399 L CB -0.568 41.392 42.059 -0.165 0.000 0.903 399 L HN 0.198 nan 8.230 nan 0.000 0.435 400 E N -0.452 119.823 120.200 0.124 0.000 2.077 400 E HA -0.232 4.115 4.350 -0.004 0.000 0.193 400 E C 1.714 178.404 176.600 0.150 0.000 0.989 400 E CA 1.439 57.943 56.400 0.174 0.000 0.800 400 E CB -0.147 29.655 29.700 0.170 0.000 0.746 400 E HN 0.545 nan 8.360 nan 0.000 0.452 401 D N 0.292 120.769 120.400 0.128 0.000 2.144 401 D HA -0.091 4.546 4.640 -0.004 0.000 0.200 401 D C 1.504 177.931 176.300 0.212 0.000 0.978 401 D CA 0.652 54.737 54.000 0.143 0.000 0.833 401 D CB -0.223 40.639 40.800 0.103 0.000 0.961 401 D HN 0.067 nan 8.370 nan 0.000 0.470 402 N N 0.444 119.278 118.700 0.223 0.000 2.396 402 N HA -0.091 4.647 4.740 -0.004 0.000 0.180 402 N C 1.689 177.507 175.510 0.513 0.000 1.028 402 N CA 0.255 53.520 53.050 0.359 0.000 0.893 402 N CB 0.049 38.760 38.487 0.373 0.000 0.967 402 N HN 0.260 nan 8.380 nan 0.000 0.440 403 R N 1.312 122.033 120.500 0.370 0.000 2.062 403 R HA -0.058 4.279 4.340 -0.004 0.000 0.229 403 R C 1.388 177.876 176.300 0.312 0.000 1.128 403 R CA 0.997 57.306 56.100 0.348 0.000 0.960 403 R CB 0.150 30.580 30.300 0.216 0.000 0.855 403 R HN 0.021 nan 8.270 nan 0.000 0.432 404 E N 0.328 120.672 120.200 0.239 0.000 2.021 404 E HA -0.268 4.079 4.350 -0.004 0.000 0.200 404 E C 1.529 178.243 176.600 0.190 0.000 1.015 404 E CA 1.489 57.994 56.400 0.175 0.000 0.824 404 E CB -0.867 28.920 29.700 0.145 0.000 0.762 404 E HN 0.477 nan 8.360 nan 0.000 0.454 405 W N 0.849 122.196 121.300 0.079 0.000 2.275 405 W HA -0.312 4.345 4.660 -0.005 0.000 0.321 405 W C 2.177 178.694 176.519 -0.004 0.000 1.269 405 W CA 2.148 59.498 57.345 0.008 0.000 1.274 405 W CB -0.675 28.759 29.460 -0.044 0.000 1.141 405 W HN 0.134 nan 8.180 nan 0.000 0.493 406 Y N 0.193 120.632 120.300 0.231 0.000 2.373 406 Y HA -0.203 4.345 4.550 -0.004 0.000 0.293 406 Y C 2.703 178.555 175.900 -0.079 0.000 1.129 406 Y CA 1.810 59.937 58.100 0.045 0.000 1.226 406 Y CB -0.828 37.791 38.460 0.266 0.000 1.000 406 Y HN 0.009 nan 8.280 nan 0.000 0.549 407 Q N -0.256 119.616 119.800 0.120 0.000 2.050 407 Q HA -0.145 4.192 4.340 -0.004 0.000 0.202 407 Q C 2.341 178.312 176.000 -0.048 0.000 0.980 407 Q CA 1.680 57.514 55.803 0.051 0.000 0.840 407 Q CB -0.355 28.416 28.738 0.056 0.000 0.898 407 Q HN 0.422 nan 8.270 nan 0.000 0.424 408 S N 0.435 116.050 115.700 -0.141 0.000 2.378 408 S HA -0.158 4.309 4.470 -0.004 0.000 0.221 408 S C 2.003 176.457 174.600 -0.244 0.000 1.037 408 S CA 1.934 60.012 58.200 -0.204 0.000 1.069 408 S CB -0.883 62.134 63.200 -0.305 0.000 1.006 408 S HN 0.452 nan 8.310 nan 0.000 0.423 409 T N 2.566 116.859 114.554 -0.436 0.000 2.795 409 T HA -0.139 4.209 4.350 -0.004 0.000 0.266 409 T C 0.794 175.407 174.700 -0.146 0.000 1.056 409 T CA 0.798 62.670 62.100 -0.380 0.000 1.141 409 T CB -0.852 67.674 68.868 -0.571 0.000 0.840 409 T HN 0.354 nan 8.240 nan 0.000 0.493 410 I N 4.289 124.813 120.570 -0.076 0.000 2.792 410 I HA 0.031 4.199 4.170 -0.004 0.000 0.284 410 I C -1.782 174.321 176.117 -0.023 0.000 1.166 410 I CA -1.424 59.868 61.300 -0.013 0.000 1.375 410 I CB -0.019 37.990 38.000 0.014 0.000 1.421 410 I HN 0.050 nan 8.210 nan 0.000 0.544 411 P HA 0.084 nan 4.420 nan 0.000 0.271 411 P C -0.878 176.420 177.300 -0.004 0.000 1.220 411 P CA 0.032 63.124 63.100 -0.013 0.000 0.768 411 P CB 0.922 32.620 31.700 -0.005 0.000 0.848 412 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 412 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 412 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 412 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481