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 1tb7_1_A DATA FIRST_RESID 87 DATA SEQUENCE EQEDVLAKEL EDVNKWGLHV FRIAELSGNR PLTVIMHTIF QERDLLKTFK DATA SEQUENCE IPVDTLITYL MTLEDHYHAD VAYHNNIHAA DVVQSTHVLL STPALEAVFT DATA SEQUENCE DLEILAAIFA SAIHDVDHPG VSNQFLINTN SELALMYNDS SVLENHHLAV DATA SEQUENCE GFKLLQEENC DIFQNLTKKQ RQSLRKMVID IVLATDMSKH MNLLADLKTM DATA SEQUENCE VETKKVXXXX VLLLDNYSDR IQVLQNMVHC ADLSNPTKPL QLYRQWTDRI DATA SEQUENCE MEEFFRQGDR ERERGMEISP MCDKHNASVE KSQVGFIDYI VHPLWETWAD DATA SEQUENCE LVHPDAQDIL DTLEDNREWY QSTIP 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 87 E HA 0.000 nan 4.350 nan 0.000 0.291 87 E C 0.000 176.600 176.600 0.000 0.000 1.382 87 E CA 0.000 56.400 56.400 0.000 0.000 0.976 87 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 88 Q N 1.314 121.114 119.800 -0.001 0.000 2.079 88 Q HA -0.115 4.229 4.340 0.008 0.000 0.200 88 Q C 1.615 177.616 176.000 0.001 0.000 0.974 88 Q CA 2.056 57.858 55.803 -0.001 0.000 0.840 88 Q CB 0.095 28.831 28.738 -0.003 0.000 0.898 88 Q HN 0.412 nan 8.270 nan 0.000 0.430 89 E N 0.126 120.328 120.200 0.002 0.000 2.150 89 E HA -0.171 4.184 4.350 0.008 0.000 0.193 89 E C 1.531 178.135 176.600 0.006 0.000 0.985 89 E CA 1.049 57.452 56.400 0.005 0.000 0.814 89 E CB 0.108 29.812 29.700 0.006 0.000 0.752 89 E HN 0.406 nan 8.360 nan 0.000 0.466 90 D N 0.143 120.547 120.400 0.005 0.000 2.117 90 D HA -0.110 4.535 4.640 0.008 0.000 0.198 90 D C 2.027 178.332 176.300 0.008 0.000 0.982 90 D CA 0.713 54.717 54.000 0.006 0.000 0.828 90 D CB -0.091 40.712 40.800 0.005 0.000 0.967 90 D HN 0.012 nan 8.370 nan 0.000 0.464 91 V N 1.063 120.981 119.914 0.007 0.000 2.427 91 V HA -0.178 3.946 4.120 0.008 0.000 0.248 91 V C 2.423 178.525 176.094 0.014 0.000 1.051 91 V CA 0.875 63.181 62.300 0.010 0.000 1.048 91 V CB -0.385 31.442 31.823 0.006 0.000 0.666 91 V HN 0.133 nan 8.190 nan 0.000 0.456 92 L N 1.194 122.422 121.223 0.009 0.000 2.012 92 L HA -0.110 4.235 4.340 0.008 0.000 0.210 92 L C 2.456 179.331 176.870 0.008 0.000 1.073 92 L CA 2.476 57.321 54.840 0.008 0.000 0.748 92 L CB -0.972 41.090 42.059 0.005 0.000 0.891 92 L HN 0.214 nan 8.230 nan 0.000 0.431 93 A N -0.729 122.095 122.820 0.007 0.000 1.933 93 A HA -0.223 4.102 4.320 0.008 0.000 0.218 93 A C 2.340 179.927 177.584 0.006 0.000 1.175 93 A CA 1.909 53.949 52.037 0.004 0.000 0.628 93 A CB -0.528 18.475 19.000 0.005 0.000 0.814 93 A HN 0.523 nan 8.150 nan 0.000 0.444 94 K N -0.511 119.896 120.400 0.012 0.000 2.026 94 K HA -0.132 4.192 4.320 0.008 0.000 0.208 94 K C 1.911 178.522 176.600 0.020 0.000 1.048 94 K CA 1.357 57.654 56.287 0.016 0.000 0.929 94 K CB -0.175 32.338 32.500 0.022 0.000 0.713 94 K HN 0.444 nan 8.250 nan 0.000 0.439 95 E N 0.968 121.185 120.200 0.029 0.000 2.110 95 E HA -0.140 4.215 4.350 0.008 0.000 0.193 95 E C 2.022 178.623 176.600 0.002 0.000 0.988 95 E CA 0.851 57.273 56.400 0.037 0.000 0.804 95 E CB -0.114 29.624 29.700 0.063 0.000 0.745 95 E HN 0.313 nan 8.360 nan 0.000 0.458 96 L N 0.841 122.062 121.223 -0.003 0.000 2.465 96 L HA -0.092 4.253 4.340 0.008 0.000 0.224 96 L C 2.014 178.876 176.870 -0.013 0.000 1.145 96 L CA 0.515 55.346 54.840 -0.015 0.000 0.834 96 L CB -0.209 41.839 42.059 -0.018 0.000 0.944 96 L HN 0.055 nan 8.230 nan 0.000 0.451 97 E N -0.045 120.151 120.200 -0.007 0.000 2.265 97 E HA -0.187 4.168 4.350 0.008 0.000 0.196 97 E C 0.618 177.216 176.600 -0.002 0.000 0.996 97 E CA 0.724 57.123 56.400 -0.002 0.000 0.832 97 E CB 0.071 29.771 29.700 0.001 0.000 0.756 97 E HN 0.429 nan 8.360 nan 0.000 0.491 98 D N 0.076 120.464 120.400 -0.020 0.000 2.336 98 D HA -0.023 4.621 4.640 0.008 0.000 0.228 98 D C 1.378 177.676 176.300 -0.004 0.000 1.120 98 D CA 0.038 54.021 54.000 -0.028 0.000 0.839 98 D CB 0.571 41.313 40.800 -0.096 0.000 0.932 98 D HN -0.020 nan 8.370 nan 0.000 0.509 99 V N 1.049 120.972 119.914 0.014 0.000 2.568 99 V HA -0.208 3.917 4.120 0.008 0.000 0.253 99 V C 1.106 177.294 176.094 0.157 0.000 1.072 99 V CA 1.511 63.834 62.300 0.038 0.000 1.084 99 V CB -0.152 31.666 31.823 -0.009 0.000 0.676 99 V HN 0.187 nan 8.190 nan 0.000 0.469 100 N N 0.244 119.040 118.700 0.160 0.000 2.322 100 N HA 0.117 4.861 4.740 0.008 0.000 0.194 100 N C 0.089 175.674 175.510 0.125 0.000 1.126 100 N CA 0.283 53.442 53.050 0.183 0.000 0.845 100 N CB 0.214 38.784 38.487 0.138 0.000 0.976 100 N HN 0.564 nan 8.380 nan 0.000 0.475 101 K N -0.257 120.210 120.400 0.111 0.000 2.259 101 K HA 0.194 4.519 4.320 0.008 0.000 0.252 101 K C -0.570 176.131 176.600 0.168 0.000 0.936 101 K CA -0.698 55.661 56.287 0.119 0.000 0.810 101 K CB 2.003 34.535 32.500 0.054 0.000 1.143 101 K HN 0.058 nan 8.250 nan 0.000 0.427 102 W N 1.728 123.014 121.300 -0.022 0.000 2.251 102 W HA 0.067 4.729 4.660 0.003 0.000 0.327 102 W C 0.608 177.104 176.519 -0.039 0.000 1.361 102 W CA 1.544 58.870 57.345 -0.031 0.000 1.234 102 W CB 0.788 30.221 29.460 -0.045 0.000 1.212 102 W HN 0.994 nan 8.180 nan 0.000 0.557 103 G N 4.009 112.703 108.800 -0.177 0.000 2.144 103 G HA2 -0.298 3.667 3.960 0.008 0.000 0.218 103 G HA3 -0.298 3.667 3.960 0.008 0.000 0.218 103 G C -0.382 174.437 174.900 -0.135 0.000 0.988 103 G CA -0.218 44.816 45.100 -0.109 0.000 0.659 103 G HN 0.592 nan 8.290 nan 0.000 0.522 104 L N 1.276 122.403 121.223 -0.160 0.000 2.573 104 L HA 0.292 4.637 4.340 0.008 0.000 0.290 104 L C 0.945 177.750 176.870 -0.107 0.000 1.247 104 L CA 0.458 55.193 54.840 -0.175 0.000 0.876 104 L CB 0.015 42.001 42.059 -0.121 0.000 1.123 104 L HN 0.356 nan 8.230 nan 0.000 0.505 105 H N 4.258 123.307 119.070 -0.034 0.000 2.998 105 H HA 0.062 4.621 4.556 0.005 0.000 0.241 105 H C 1.182 176.472 175.328 -0.064 0.000 1.852 105 H CA -0.073 55.962 56.048 -0.021 0.000 1.419 105 H CB 0.453 30.213 29.762 -0.004 0.000 1.793 105 H HN 0.628 nan 8.280 nan 0.000 0.553 106 V N 1.719 121.604 119.914 -0.049 0.000 2.490 106 V HA -0.271 3.854 4.120 0.008 0.000 0.250 106 V C 1.383 177.307 176.094 -0.283 0.000 1.061 106 V CA 1.767 63.941 62.300 -0.209 0.000 1.064 106 V CB -0.434 31.206 31.823 -0.304 0.000 0.670 106 V HN 0.555 nan 8.190 nan 0.000 0.461 107 F N 0.474 120.374 119.950 -0.083 0.000 2.206 107 F HA 0.004 4.534 4.527 0.006 0.000 0.298 107 F C 2.549 178.290 175.800 -0.098 0.000 1.090 107 F CA 1.504 59.418 58.000 -0.144 0.000 1.323 107 F CB -0.582 38.280 39.000 -0.230 0.000 1.028 107 F HN 0.052 nan 8.300 nan 0.000 0.492 108 R N 0.332 120.891 120.500 0.099 0.000 2.073 108 R HA -0.119 4.226 4.340 0.008 0.000 0.234 108 R C 2.232 178.544 176.300 0.020 0.000 1.134 108 R CA 1.615 57.738 56.100 0.039 0.000 0.952 108 R CB -0.716 29.601 30.300 0.028 0.000 0.850 108 R HN 0.295 nan 8.270 nan 0.000 0.433 109 I N 0.765 121.342 120.570 0.011 0.000 2.286 109 I HA -0.273 3.902 4.170 0.008 0.000 0.248 109 I C 2.606 178.706 176.117 -0.027 0.000 1.115 109 I CA 1.166 62.459 61.300 -0.012 0.000 1.392 109 I CB -0.372 37.610 38.000 -0.029 0.000 1.065 109 I HN 0.210 nan 8.210 nan 0.000 0.418 110 A N 0.399 123.196 122.820 -0.038 0.000 1.902 110 A HA -0.229 4.096 4.320 0.008 0.000 0.217 110 A C 2.243 179.816 177.584 -0.017 0.000 1.181 110 A CA 1.729 53.744 52.037 -0.038 0.000 0.623 110 A CB -0.510 18.467 19.000 -0.039 0.000 0.818 110 A HN 0.444 nan 8.150 nan 0.000 0.443 111 E N -0.335 119.862 120.200 -0.005 0.000 2.046 111 E HA -0.088 4.267 4.350 0.008 0.000 0.190 111 E C 1.957 178.551 176.600 -0.011 0.000 0.982 111 E CA 1.027 57.422 56.400 -0.008 0.000 0.800 111 E CB -0.276 29.419 29.700 -0.009 0.000 0.756 111 E HN 0.607 nan 8.360 nan 0.000 0.449 112 L N 1.162 122.380 121.223 -0.008 0.000 2.191 112 L HA -0.124 4.220 4.340 0.008 0.000 0.212 112 L C 2.396 179.261 176.870 -0.008 0.000 1.103 112 L CA 1.112 55.948 54.840 -0.007 0.000 0.769 112 L CB -0.261 41.797 42.059 -0.001 0.000 0.908 112 L HN 0.133 nan 8.230 nan 0.000 0.438 113 S N -0.784 114.909 115.700 -0.011 0.000 2.605 113 S HA 0.202 4.677 4.470 0.008 0.000 0.217 113 S C 1.325 175.917 174.600 -0.015 0.000 0.958 113 S CA 0.179 58.372 58.200 -0.012 0.000 0.919 113 S CB 0.200 63.390 63.200 -0.018 0.000 0.780 113 S HN 0.474 nan 8.310 nan 0.000 0.507 114 G N 2.092 110.883 108.800 -0.014 0.000 2.298 114 G HA2 -0.322 3.643 3.960 0.008 0.000 0.287 114 G HA3 -0.322 3.643 3.960 0.008 0.000 0.287 114 G C 0.185 175.074 174.900 -0.018 0.000 1.075 114 G CA 0.047 45.138 45.100 -0.015 0.000 0.960 114 G HN 0.984 nan 8.290 nan 0.000 0.502 115 N N -1.463 117.225 118.700 -0.020 0.000 2.758 115 N HA -0.187 4.558 4.740 0.008 0.000 0.248 115 N C 0.765 176.257 175.510 -0.030 0.000 1.076 115 N CA 1.516 54.552 53.050 -0.023 0.000 0.696 115 N CB -0.333 38.144 38.487 -0.016 0.000 0.979 115 N HN 0.672 nan 8.380 nan 0.000 0.550 116 R N -0.463 120.016 120.500 -0.035 0.000 2.834 116 R HA 0.265 4.610 4.340 0.008 0.000 0.362 116 R C -1.741 174.527 176.300 -0.053 0.000 1.147 116 R CA -1.001 55.074 56.100 -0.042 0.000 1.125 116 R CB 0.636 30.916 30.300 -0.033 0.000 1.361 116 R HN 0.337 nan 8.270 nan 0.000 0.598 117 P HA -0.160 nan 4.420 nan 0.000 0.216 117 P C 1.410 178.651 177.300 -0.097 0.000 1.153 117 P CA 0.619 63.669 63.100 -0.085 0.000 0.848 117 P CB 0.426 32.060 31.700 -0.111 0.000 0.787 118 L N -0.020 121.130 121.223 -0.122 0.000 2.046 118 L HA -0.082 4.263 4.340 0.008 0.000 0.208 118 L C 2.314 179.133 176.870 -0.085 0.000 1.077 118 L CA 2.252 57.014 54.840 -0.131 0.000 0.747 118 L CB -1.729 40.220 42.059 -0.184 0.000 0.896 118 L HN -0.079 nan 8.230 nan 0.000 0.432 119 T N -0.714 113.797 114.554 -0.072 0.000 2.708 119 T HA -0.164 4.191 4.350 0.008 0.000 0.266 119 T C 1.936 176.628 174.700 -0.013 0.000 1.037 119 T CA 2.052 64.119 62.100 -0.056 0.000 1.146 119 T CB -0.519 68.313 68.868 -0.060 0.000 0.865 119 T HN 0.403 nan 8.240 nan 0.000 0.435 120 V N -0.039 119.871 119.914 -0.006 0.000 2.427 120 V HA -0.015 4.110 4.120 0.008 0.000 0.248 120 V C 2.224 178.328 176.094 0.017 0.000 1.051 120 V CA 1.331 63.648 62.300 0.030 0.000 1.048 120 V CB -0.962 30.867 31.823 0.011 0.000 0.666 120 V HN 0.456 nan 8.190 nan 0.000 0.456 121 I N -0.673 119.884 120.570 -0.022 0.000 2.286 121 I HA -0.128 4.047 4.170 0.008 0.000 0.245 121 I C 2.858 178.966 176.117 -0.014 0.000 1.104 121 I CA 1.614 62.890 61.300 -0.039 0.000 1.397 121 I CB -0.266 37.692 38.000 -0.069 0.000 1.072 121 I HN 0.238 nan 8.210 nan 0.000 0.417 122 M N -0.281 119.320 119.600 0.002 0.000 2.117 122 M HA -0.247 4.238 4.480 0.008 0.000 0.262 122 M C 2.498 178.850 176.300 0.086 0.000 1.065 122 M CA 1.855 57.179 55.300 0.041 0.000 1.114 122 M CB -1.383 31.186 32.600 -0.052 0.000 1.361 122 M HN 0.296 nan 8.290 nan 0.000 0.408 123 H N 0.425 119.455 119.070 -0.066 0.000 2.321 123 H HA -0.078 4.483 4.556 0.009 0.000 0.300 123 H C 1.756 177.113 175.328 0.049 0.000 1.087 123 H CA 2.372 58.400 56.048 -0.034 0.000 1.319 123 H CB -0.371 29.365 29.762 -0.045 0.000 1.379 123 H HN 0.252 nan 8.280 nan 0.000 0.501 124 T N 0.705 115.216 114.554 -0.071 0.000 2.684 124 T HA -0.123 4.232 4.350 0.008 0.000 0.267 124 T C 2.333 176.984 174.700 -0.082 0.000 1.036 124 T CA 1.699 63.719 62.100 -0.133 0.000 1.148 124 T CB -0.313 68.501 68.868 -0.090 0.000 0.863 124 T HN 0.280 nan 8.240 nan 0.000 0.436 125 I N -0.111 120.429 120.570 -0.050 0.000 2.252 125 I HA -0.103 4.072 4.170 0.008 0.000 0.245 125 I C 1.986 178.149 176.117 0.077 0.000 1.102 125 I CA 1.138 62.363 61.300 -0.125 0.000 1.385 125 I CB -0.294 37.579 38.000 -0.212 0.000 1.064 125 I HN 0.132 nan 8.210 nan 0.000 0.414 126 F N 0.893 120.832 119.950 -0.018 0.000 2.171 126 F HA -0.227 4.304 4.527 0.007 0.000 0.300 126 F C 2.698 178.518 175.800 0.034 0.000 1.090 126 F CA 1.335 59.371 58.000 0.059 0.000 1.293 126 F CB -0.571 38.504 39.000 0.124 0.000 1.013 126 F HN 0.097 nan 8.300 nan 0.000 0.486 127 Q N -0.190 119.689 119.800 0.132 0.000 2.079 127 Q HA -0.207 4.138 4.340 0.008 0.000 0.200 127 Q C 2.192 178.204 176.000 0.021 0.000 0.974 127 Q CA 1.473 57.293 55.803 0.028 0.000 0.840 127 Q CB -0.514 28.154 28.738 -0.117 0.000 0.898 127 Q HN 0.425 nan 8.270 nan 0.000 0.430 128 E N 1.034 121.240 120.200 0.010 0.000 2.110 128 E HA -0.131 4.224 4.350 0.008 0.000 0.193 128 E C 1.400 178.035 176.600 0.060 0.000 0.988 128 E CA 1.084 57.502 56.400 0.031 0.000 0.804 128 E CB 0.112 29.831 29.700 0.031 0.000 0.745 128 E HN 0.150 nan 8.360 nan 0.000 0.458 129 R N -0.138 120.395 120.500 0.055 0.000 2.334 129 R HA 0.063 4.408 4.340 0.008 0.000 0.216 129 R C 0.008 176.324 176.300 0.027 0.000 0.905 129 R CA 0.610 56.741 56.100 0.051 0.000 1.064 129 R CB 0.272 30.595 30.300 0.037 0.000 1.046 129 R HN 0.083 nan 8.270 nan 0.000 0.508 130 D N 0.208 120.629 120.400 0.035 0.000 2.870 130 D HA -0.181 4.463 4.640 0.008 0.000 0.228 130 D C 0.477 176.800 176.300 0.039 0.000 1.147 130 D CA 0.459 54.480 54.000 0.036 0.000 0.757 130 D CB -1.061 39.748 40.800 0.015 0.000 1.091 130 D HN 0.252 nan 8.370 nan 0.000 0.429 131 L N -0.669 120.586 121.223 0.052 0.000 2.217 131 L HA -0.093 4.252 4.340 0.008 0.000 0.211 131 L C 2.398 179.413 176.870 0.242 0.000 1.107 131 L CA 0.550 55.452 54.840 0.102 0.000 0.783 131 L CB -0.183 41.761 42.059 -0.192 0.000 0.919 131 L HN 0.187 nan 8.230 nan 0.000 0.442 132 L N -0.148 121.226 121.223 0.252 0.000 2.056 132 L HA -0.215 4.130 4.340 0.008 0.000 0.207 132 L C 2.601 179.562 176.870 0.152 0.000 1.078 132 L CA 1.616 56.604 54.840 0.248 0.000 0.749 132 L CB -0.564 41.633 42.059 0.230 0.000 0.901 132 L HN 0.167 nan 8.230 nan 0.000 0.433 133 K N -0.696 119.758 120.400 0.090 0.000 2.031 133 K HA -0.140 4.185 4.320 0.008 0.000 0.205 133 K C 2.080 178.664 176.600 -0.027 0.000 1.049 133 K CA 1.719 58.027 56.287 0.034 0.000 0.939 133 K CB -0.131 32.378 32.500 0.015 0.000 0.717 133 K HN 0.178 nan 8.250 nan 0.000 0.438 134 T N 0.367 114.862 114.554 -0.099 0.000 2.720 134 T HA -0.133 4.222 4.350 0.008 0.000 0.268 134 T C 0.962 175.372 174.700 -0.485 0.000 1.037 134 T CA 1.472 63.368 62.100 -0.341 0.000 1.144 134 T CB -0.182 68.387 68.868 -0.499 0.000 0.864 134 T HN 0.178 nan 8.240 nan 0.000 0.444 135 F N 0.773 120.758 119.950 0.059 0.000 2.639 135 F HA 0.403 4.935 4.527 0.007 0.000 0.302 135 F C 0.791 176.637 175.800 0.076 0.000 1.097 135 F CA -0.674 57.371 58.000 0.075 0.000 1.294 135 F CB -0.229 38.837 39.000 0.110 0.000 1.027 135 F HN -0.077 nan 8.300 nan 0.000 0.550 136 K N 1.079 121.573 120.400 0.158 0.000 3.148 136 K HA -0.211 4.114 4.320 0.008 0.000 0.267 136 K C -0.404 176.274 176.600 0.130 0.000 0.996 136 K CA 0.330 56.687 56.287 0.117 0.000 0.737 136 K CB -1.896 30.657 32.500 0.087 0.000 1.308 136 K HN 0.343 nan 8.250 nan 0.000 0.470 137 I N 1.626 122.293 120.570 0.161 0.000 2.337 137 I HA 0.149 4.324 4.170 0.008 0.000 0.291 137 I C -1.835 174.335 176.117 0.088 0.000 1.046 137 I CA -2.358 59.017 61.300 0.125 0.000 1.324 137 I CB 0.496 38.602 38.000 0.178 0.000 1.409 137 I HN -0.122 nan 8.210 nan 0.000 0.494 138 P HA -0.015 nan 4.420 nan 0.000 0.267 138 P C 0.851 178.164 177.300 0.021 0.000 1.205 138 P CA -0.040 63.080 63.100 0.034 0.000 0.765 138 P CB 1.157 32.867 31.700 0.018 0.000 0.828 139 V N 2.809 122.739 119.914 0.026 0.000 2.332 139 V HA -0.251 3.874 4.120 0.008 0.000 0.248 139 V C 1.385 177.439 176.094 -0.067 0.000 1.055 139 V CA 2.209 64.505 62.300 -0.006 0.000 1.038 139 V CB -0.722 31.116 31.823 0.026 0.000 0.651 139 V HN 0.463 nan 8.190 nan 0.000 0.450 140 D N -0.538 119.837 120.400 -0.041 0.000 2.144 140 D HA -0.122 4.523 4.640 0.008 0.000 0.199 140 D C 2.257 178.531 176.300 -0.044 0.000 0.984 140 D CA 1.842 55.814 54.000 -0.047 0.000 0.834 140 D CB -0.426 40.360 40.800 -0.024 0.000 0.955 140 D HN 0.482 nan 8.370 nan 0.000 0.465 141 T N 1.048 115.583 114.554 -0.031 0.000 2.777 141 T HA -0.120 4.235 4.350 0.008 0.000 0.266 141 T C 1.910 176.590 174.700 -0.034 0.000 1.040 141 T CA 0.474 62.559 62.100 -0.025 0.000 1.141 141 T CB -0.292 68.558 68.868 -0.030 0.000 0.868 141 T HN 0.043 nan 8.240 nan 0.000 0.444 142 L N 1.258 122.439 121.223 -0.069 0.000 2.017 142 L HA -0.031 4.314 4.340 0.008 0.000 0.208 142 L C 2.083 178.890 176.870 -0.105 0.000 1.073 142 L CA 1.615 56.389 54.840 -0.110 0.000 0.745 142 L CB -0.688 41.280 42.059 -0.151 0.000 0.894 142 L HN 0.155 nan 8.230 nan 0.000 0.432 143 I N -0.700 119.779 120.570 -0.152 0.000 2.286 143 I HA -0.242 3.933 4.170 0.008 0.000 0.248 143 I C 2.343 178.410 176.117 -0.083 0.000 1.115 143 I CA 1.590 62.795 61.300 -0.158 0.000 1.392 143 I CB -1.812 36.069 38.000 -0.198 0.000 1.065 143 I HN 0.312 nan 8.210 nan 0.000 0.418 144 T N 0.366 114.893 114.554 -0.045 0.000 2.708 144 T HA -0.234 4.121 4.350 0.008 0.000 0.266 144 T C 1.881 176.580 174.700 -0.001 0.000 1.037 144 T CA 1.488 63.577 62.100 -0.017 0.000 1.146 144 T CB -0.548 68.322 68.868 0.003 0.000 0.865 144 T HN 0.312 nan 8.240 nan 0.000 0.435 145 Y N 1.748 122.004 120.300 -0.073 0.000 2.145 145 Y HA -0.069 4.486 4.550 0.008 0.000 0.286 145 Y C 2.026 177.897 175.900 -0.048 0.000 1.145 145 Y CA 1.091 59.155 58.100 -0.059 0.000 1.148 145 Y CB -0.558 37.850 38.460 -0.087 0.000 0.981 145 Y HN 0.111 nan 8.280 nan 0.000 0.507 146 L N -0.657 120.499 121.223 -0.112 0.000 2.012 146 L HA -0.296 4.049 4.340 0.008 0.000 0.210 146 L C 2.526 179.290 176.870 -0.178 0.000 1.073 146 L CA 1.482 56.221 54.840 -0.168 0.000 0.748 146 L CB -0.553 41.446 42.059 -0.099 0.000 0.891 146 L HN 0.325 nan 8.230 nan 0.000 0.431 147 M N -1.087 118.438 119.600 -0.125 0.000 2.175 147 M HA -0.147 4.338 4.480 0.008 0.000 0.264 147 M C 2.310 178.566 176.300 -0.075 0.000 1.063 147 M CA 1.690 56.939 55.300 -0.083 0.000 1.119 147 M CB -1.223 31.340 32.600 -0.060 0.000 1.377 147 M HN 0.260 nan 8.290 nan 0.000 0.415 148 T N 1.643 116.128 114.554 -0.115 0.000 2.708 148 T HA -0.125 4.229 4.350 0.008 0.000 0.266 148 T C 1.856 176.529 174.700 -0.046 0.000 1.037 148 T CA 1.173 63.235 62.100 -0.064 0.000 1.146 148 T CB -0.375 68.430 68.868 -0.105 0.000 0.865 148 T HN 0.233 nan 8.240 nan 0.000 0.435 149 L N 1.384 122.419 121.223 -0.313 0.000 2.017 149 L HA -0.046 4.299 4.340 0.008 0.000 0.208 149 L C 2.451 179.358 176.870 0.060 0.000 1.073 149 L CA 2.022 56.712 54.840 -0.251 0.000 0.745 149 L CB -0.658 41.113 42.059 -0.481 0.000 0.894 149 L HN 0.273 nan 8.230 nan 0.000 0.432 150 E N -0.771 119.453 120.200 0.039 0.000 2.085 150 E HA -0.270 4.085 4.350 0.008 0.000 0.194 150 E C 1.683 178.377 176.600 0.156 0.000 0.994 150 E CA 1.559 58.032 56.400 0.120 0.000 0.801 150 E CB -0.086 29.611 29.700 -0.004 0.000 0.743 150 E HN 0.544 nan 8.360 nan 0.000 0.453 151 D N -0.565 119.885 120.400 0.083 0.000 2.218 151 D HA -0.138 4.507 4.640 0.008 0.000 0.204 151 D C 1.088 177.355 176.300 -0.054 0.000 0.976 151 D CA 1.025 55.030 54.000 0.008 0.000 0.853 151 D CB -0.189 40.583 40.800 -0.046 0.000 0.939 151 D HN 0.394 nan 8.370 nan 0.000 0.481 152 H N -1.804 117.280 119.070 0.024 0.000 2.539 152 H HA 0.129 4.689 4.556 0.008 0.000 0.267 152 H C -0.265 175.072 175.328 0.015 0.000 0.982 152 H CA -0.016 56.031 56.048 -0.002 0.000 1.146 152 H CB -0.105 29.616 29.762 -0.069 0.000 1.382 152 H HN 0.125 nan 8.280 nan 0.000 0.577 153 Y N 0.795 121.187 120.300 0.154 0.000 2.299 153 Y HA 0.099 4.654 4.550 0.009 0.000 0.326 153 Y C 0.704 176.744 175.900 0.234 0.000 1.164 153 Y CA -0.322 57.883 58.100 0.175 0.000 1.234 153 Y CB 0.496 38.999 38.460 0.071 0.000 1.219 153 Y HN 0.249 nan 8.280 nan 0.000 0.497 154 H N 2.004 121.183 119.070 0.182 0.000 2.767 154 H HA 0.195 4.755 4.556 0.008 0.000 0.316 154 H C 0.436 175.826 175.328 0.104 0.000 1.059 154 H CA -0.009 56.108 56.048 0.114 0.000 1.461 154 H CB 1.411 31.241 29.762 0.114 0.000 1.475 154 H HN 0.958 nan 8.280 nan 0.000 0.531 155 A N 3.150 126.059 122.820 0.148 0.000 2.067 155 A HA -0.161 4.164 4.320 0.008 0.000 0.219 155 A C 1.472 179.108 177.584 0.086 0.000 1.158 155 A CA 1.373 53.465 52.037 0.090 0.000 0.661 155 A CB -0.076 18.946 19.000 0.036 0.000 0.801 155 A HN 0.808 nan 8.150 nan 0.000 0.452 156 D N -0.251 120.214 120.400 0.108 0.000 2.388 156 D HA 0.127 4.772 4.640 0.008 0.000 0.221 156 D C 0.246 176.609 176.300 0.104 0.000 1.133 156 D CA 0.297 54.350 54.000 0.087 0.000 0.831 156 D CB -0.615 40.226 40.800 0.069 0.000 0.962 156 D HN 0.314 nan 8.370 nan 0.000 0.502 157 V N -2.678 117.315 119.914 0.133 0.000 2.435 157 V HA 0.768 4.892 4.120 0.008 0.000 0.290 157 V C 1.346 177.491 176.094 0.086 0.000 1.030 157 V CA -0.469 61.900 62.300 0.115 0.000 0.881 157 V CB 1.204 33.110 31.823 0.139 0.000 0.983 157 V HN -0.008 nan 8.190 nan 0.000 0.445 158 A N 3.115 125.969 122.820 0.057 0.000 1.969 158 A HA -0.015 4.310 4.320 0.008 0.000 0.218 158 A C 1.704 179.331 177.584 0.072 0.000 1.169 158 A CA 2.020 54.079 52.037 0.036 0.000 0.635 158 A CB -0.528 18.471 19.000 -0.001 0.000 0.810 158 A HN 1.218 nan 8.150 nan 0.000 0.445 159 Y N -1.203 119.041 120.300 -0.092 0.000 2.569 159 Y HA 0.200 4.755 4.550 0.008 0.000 0.278 159 Y C 0.871 176.620 175.900 -0.252 0.000 1.130 159 Y CA 0.481 58.476 58.100 -0.176 0.000 1.280 159 Y CB 0.288 38.467 38.460 -0.468 0.000 1.379 159 Y HN 0.359 nan 8.280 nan 0.000 0.508 160 H N 1.903 120.967 119.070 -0.009 0.000 2.983 160 H HA 0.182 4.743 4.556 0.009 0.000 0.222 160 H C -0.707 174.668 175.328 0.077 0.000 1.828 160 H CA -0.144 55.834 56.048 -0.116 0.000 1.309 160 H CB -1.006 28.437 29.762 -0.532 0.000 1.644 160 H HN 0.392 nan 8.280 nan 0.000 0.561 161 N N -0.911 117.873 118.700 0.139 0.000 2.906 161 N HA 0.027 4.772 4.740 0.008 0.000 0.327 161 N C 1.124 176.568 175.510 -0.110 0.000 1.344 161 N CA -0.922 52.226 53.050 0.165 0.000 0.823 161 N CB 0.349 38.899 38.487 0.105 0.000 1.351 161 N HN 0.089 nan 8.380 nan 0.000 0.604 162 N N 0.200 118.783 118.700 -0.195 0.000 2.272 162 N HA -0.162 4.583 4.740 0.008 0.000 0.185 162 N C 1.163 176.479 175.510 -0.322 0.000 1.014 162 N CA 1.356 54.132 53.050 -0.456 0.000 0.870 162 N CB -0.587 37.778 38.487 -0.203 0.000 0.975 162 N HN 0.701 nan 8.380 nan 0.000 0.433 163 I N 0.126 120.608 120.570 -0.147 0.000 2.286 163 I HA -0.204 3.971 4.170 0.008 0.000 0.245 163 I C 2.596 178.705 176.117 -0.012 0.000 1.104 163 I CA 1.326 62.572 61.300 -0.091 0.000 1.397 163 I CB -0.584 37.373 38.000 -0.072 0.000 1.072 163 I HN 0.167 nan 8.210 nan 0.000 0.417 164 H N 1.686 120.687 119.070 -0.114 0.000 2.353 164 H HA -0.124 4.437 4.556 0.008 0.000 0.300 164 H C 2.173 177.322 175.328 -0.298 0.000 1.090 164 H CA 1.744 57.570 56.048 -0.370 0.000 1.327 164 H CB -0.068 29.354 29.762 -0.567 0.000 1.383 164 H HN 0.270 nan 8.280 nan 0.000 0.508 165 A N 1.074 123.618 122.820 -0.459 0.000 1.865 165 A HA -0.123 4.202 4.320 0.008 0.000 0.217 165 A C 2.693 180.072 177.584 -0.342 0.000 1.191 165 A CA 2.158 53.915 52.037 -0.467 0.000 0.623 165 A CB -1.544 16.942 19.000 -0.857 0.000 0.826 165 A HN 0.647 nan 8.150 nan 0.000 0.444 166 A N -0.227 122.406 122.820 -0.312 0.000 1.908 166 A HA -0.234 4.091 4.320 0.008 0.000 0.218 166 A C 1.867 179.320 177.584 -0.218 0.000 1.181 166 A CA 2.347 54.252 52.037 -0.221 0.000 0.627 166 A CB -0.728 18.158 19.000 -0.191 0.000 0.818 166 A HN 0.571 nan 8.150 nan 0.000 0.445 167 D N -0.578 119.664 120.400 -0.263 0.000 2.117 167 D HA -0.105 4.539 4.640 0.008 0.000 0.198 167 D C 1.800 177.895 176.300 -0.341 0.000 0.982 167 D CA 1.540 55.367 54.000 -0.289 0.000 0.828 167 D CB -0.122 40.494 40.800 -0.306 0.000 0.967 167 D HN 0.152 nan 8.370 nan 0.000 0.464 168 V N -0.122 119.542 119.914 -0.417 0.000 2.358 168 V HA -0.178 3.947 4.120 0.008 0.000 0.246 168 V C 2.674 178.626 176.094 -0.236 0.000 1.047 168 V CA 1.124 63.192 62.300 -0.387 0.000 1.035 168 V CB -0.354 31.129 31.823 -0.566 0.000 0.658 168 V HN 0.130 nan 8.190 nan 0.000 0.452 169 V N -0.102 119.702 119.914 -0.182 0.000 2.255 169 V HA -0.325 3.800 4.120 0.008 0.000 0.247 169 V C 2.552 178.631 176.094 -0.025 0.000 1.051 169 V CA 2.440 64.694 62.300 -0.077 0.000 1.018 169 V CB -0.645 31.147 31.823 -0.053 0.000 0.641 169 V HN 0.568 nan 8.190 nan 0.000 0.445 170 Q N -0.347 119.415 119.800 -0.064 0.000 2.119 170 Q HA -0.155 4.190 4.340 0.008 0.000 0.201 170 Q C 2.372 178.394 176.000 0.037 0.000 0.972 170 Q CA 2.004 57.805 55.803 -0.002 0.000 0.847 170 Q CB -0.081 28.616 28.738 -0.069 0.000 0.903 170 Q HN 0.671 nan 8.270 nan 0.000 0.433 171 S N -0.054 115.594 115.700 -0.086 0.000 2.368 171 S HA -0.086 4.389 4.470 0.008 0.000 0.224 171 S C 1.975 176.668 174.600 0.154 0.000 1.029 171 S CA 1.512 59.681 58.200 -0.050 0.000 0.988 171 S CB -0.344 62.705 63.200 -0.253 0.000 0.838 171 S HN 0.439 nan 8.310 nan 0.000 0.462 172 T N 0.891 115.471 114.554 0.043 0.000 2.708 172 T HA -0.174 4.181 4.350 0.008 0.000 0.266 172 T C 1.734 176.490 174.700 0.094 0.000 1.037 172 T CA 1.868 63.985 62.100 0.028 0.000 1.146 172 T CB -0.503 68.347 68.868 -0.030 0.000 0.865 172 T HN 0.615 nan 8.240 nan 0.000 0.435 173 H N 0.827 119.920 119.070 0.039 0.000 2.353 173 H HA -0.055 4.505 4.556 0.007 0.000 0.298 173 H C 1.940 177.329 175.328 0.101 0.000 1.103 173 H CA 1.624 57.707 56.048 0.058 0.000 1.293 173 H CB -0.559 29.233 29.762 0.050 0.000 1.372 173 H HN 0.165 nan 8.280 nan 0.000 0.501 174 V N 0.526 120.459 119.914 0.032 0.000 2.379 174 V HA -0.192 3.933 4.120 0.008 0.000 0.245 174 V C 2.707 178.853 176.094 0.087 0.000 1.044 174 V CA 1.638 63.969 62.300 0.053 0.000 1.036 174 V CB -0.546 31.481 31.823 0.340 0.000 0.664 174 V HN 0.413 nan 8.190 nan 0.000 0.453 175 L N -0.710 120.608 121.223 0.158 0.000 2.083 175 L HA -0.167 4.178 4.340 0.008 0.000 0.209 175 L C 2.375 179.344 176.870 0.164 0.000 1.083 175 L CA 1.370 56.302 54.840 0.154 0.000 0.752 175 L CB -0.507 41.583 42.059 0.051 0.000 0.899 175 L HN 0.306 nan 8.230 nan 0.000 0.433 176 L N -0.845 120.429 121.223 0.085 0.000 2.191 176 L HA -0.157 4.188 4.340 0.008 0.000 0.212 176 L C 2.191 179.117 176.870 0.092 0.000 1.103 176 L CA 0.856 55.754 54.840 0.097 0.000 0.769 176 L CB -0.241 41.841 42.059 0.039 0.000 0.908 176 L HN 0.175 nan 8.230 nan 0.000 0.438 177 S N -1.718 113.986 115.700 0.008 0.000 2.631 177 S HA -0.023 4.452 4.470 0.008 0.000 0.217 177 S C 0.893 175.510 174.600 0.028 0.000 0.958 177 S CA 0.018 58.212 58.200 -0.009 0.000 0.920 177 S CB -0.231 62.909 63.200 -0.101 0.000 0.776 177 S HN 0.317 nan 8.310 nan 0.000 0.517 178 T N 3.471 118.069 114.554 0.072 0.000 2.928 178 T HA 0.089 4.444 4.350 0.008 0.000 0.305 178 T C -1.633 173.085 174.700 0.029 0.000 1.035 178 T CA -1.450 60.686 62.100 0.061 0.000 1.145 178 T CB 0.667 69.604 68.868 0.115 0.000 0.963 178 T HN 0.009 nan 8.240 nan 0.000 0.545 179 P HA -0.107 nan 4.420 nan 0.000 0.217 179 P C 1.152 178.437 177.300 -0.024 0.000 1.151 179 P CA 1.225 64.318 63.100 -0.012 0.000 0.849 179 P CB -0.004 31.683 31.700 -0.023 0.000 0.787 180 A N -1.335 121.461 122.820 -0.039 0.000 2.121 180 A HA -0.069 4.256 4.320 0.008 0.000 0.218 180 A C 1.788 179.329 177.584 -0.071 0.000 1.154 180 A CA 1.107 53.104 52.037 -0.067 0.000 0.679 180 A CB -1.201 17.737 19.000 -0.104 0.000 0.795 180 A HN 0.198 nan 8.150 nan 0.000 0.458 181 L N -0.585 120.621 121.223 -0.029 0.000 2.857 181 L HA 0.198 4.543 4.340 0.008 0.000 0.249 181 L C 0.553 177.414 176.870 -0.014 0.000 1.172 181 L CA -0.310 54.514 54.840 -0.026 0.000 0.980 181 L CB 0.092 42.225 42.059 0.122 0.000 1.299 181 L HN 0.382 nan 8.230 nan 0.000 0.535 182 E N 1.408 121.600 120.200 -0.014 0.000 2.415 182 E HA 0.134 4.489 4.350 0.008 0.000 0.263 182 E C 1.158 177.742 176.600 -0.027 0.000 0.995 182 E CA 0.800 57.198 56.400 -0.003 0.000 0.915 182 E CB 0.565 30.261 29.700 -0.007 0.000 0.951 182 E HN 0.313 nan 8.360 nan 0.000 0.449 183 A N 2.821 125.638 122.820 -0.005 0.000 3.153 183 A HA -0.239 4.086 4.320 0.008 0.000 0.265 183 A C 1.192 178.737 177.584 -0.066 0.000 1.212 183 A CA 1.165 53.191 52.037 -0.017 0.000 1.018 183 A CB -2.074 16.912 19.000 -0.023 0.000 1.130 183 A HN 0.484 nan 8.150 nan 0.000 0.873 184 V N -1.655 118.171 119.914 -0.147 0.000 2.407 184 V HA 0.067 4.191 4.120 0.008 0.000 0.245 184 V C 1.245 177.096 176.094 -0.405 0.000 1.041 184 V CA 1.926 64.013 62.300 -0.355 0.000 1.040 184 V CB -0.436 31.017 31.823 -0.617 0.000 0.671 184 V HN 0.519 nan 8.190 nan 0.000 0.455 185 F N 0.602 120.569 119.950 0.029 0.000 2.397 185 F HA 0.479 5.010 4.527 0.007 0.000 0.331 185 F C 0.995 176.825 175.800 0.049 0.000 1.090 185 F CA -0.937 57.089 58.000 0.042 0.000 1.065 185 F CB 0.791 39.821 39.000 0.050 0.000 1.184 185 F HN -0.036 nan 8.300 nan 0.000 0.499 186 T N -2.254 112.458 114.554 0.264 0.000 2.788 186 T HA 0.122 4.477 4.350 0.008 0.000 0.287 186 T C 0.750 175.570 174.700 0.200 0.000 1.007 186 T CA -0.695 61.514 62.100 0.182 0.000 1.005 186 T CB 0.760 69.723 68.868 0.158 0.000 1.012 186 T HN 0.495 nan 8.240 nan 0.000 0.530 187 D N -0.077 120.437 120.400 0.190 0.000 2.144 187 D HA -0.066 4.579 4.640 0.008 0.000 0.199 187 D C 1.900 178.432 176.300 0.387 0.000 0.984 187 D CA 0.708 54.865 54.000 0.262 0.000 0.834 187 D CB -0.270 40.634 40.800 0.173 0.000 0.955 187 D HN 0.389 nan 8.370 nan 0.000 0.465 188 L N 1.154 122.595 121.223 0.363 0.000 2.093 188 L HA -0.112 4.233 4.340 0.008 0.000 0.208 188 L C 1.960 178.857 176.870 0.044 0.000 1.085 188 L CA 1.605 56.534 54.840 0.148 0.000 0.755 188 L CB -0.221 41.910 42.059 0.120 0.000 0.904 188 L HN -0.083 nan 8.230 nan 0.000 0.435 189 E N -0.621 119.644 120.200 0.109 0.000 2.106 189 E HA -0.189 4.166 4.350 0.008 0.000 0.192 189 E C 2.257 178.852 176.600 -0.009 0.000 0.984 189 E CA 1.406 57.848 56.400 0.071 0.000 0.806 189 E CB -0.118 29.684 29.700 0.169 0.000 0.750 189 E HN 0.516 nan 8.360 nan 0.000 0.458 190 I N 0.625 121.219 120.570 0.040 0.000 2.179 190 I HA -0.253 3.922 4.170 0.008 0.000 0.242 190 I C 2.372 178.489 176.117 -0.000 0.000 1.088 190 I CA 0.546 61.853 61.300 0.012 0.000 1.357 190 I CB -0.109 37.938 38.000 0.078 0.000 1.051 190 I HN 0.159 nan 8.210 nan 0.000 0.409 191 L N 1.140 122.358 121.223 -0.009 0.000 2.042 191 L HA -0.183 4.162 4.340 0.008 0.000 0.210 191 L C 2.541 179.433 176.870 0.037 0.000 1.076 191 L CA 2.189 56.992 54.840 -0.062 0.000 0.749 191 L CB -0.766 41.121 42.059 -0.286 0.000 0.893 191 L HN 0.199 nan 8.230 nan 0.000 0.432 192 A N -0.575 122.242 122.820 -0.005 0.000 1.902 192 A HA -0.101 4.224 4.320 0.008 0.000 0.217 192 A C 2.443 180.093 177.584 0.109 0.000 1.181 192 A CA 1.868 53.940 52.037 0.058 0.000 0.623 192 A CB -1.182 17.829 19.000 0.018 0.000 0.818 192 A HN 0.579 nan 8.150 nan 0.000 0.443 193 A N -0.252 122.583 122.820 0.026 0.000 1.898 193 A HA -0.024 4.301 4.320 0.008 0.000 0.216 193 A C 2.119 179.729 177.584 0.044 0.000 1.181 193 A CA 1.473 53.505 52.037 -0.008 0.000 0.620 193 A CB -0.541 18.393 19.000 -0.110 0.000 0.819 193 A HN 0.496 nan 8.150 nan 0.000 0.442 194 I N -2.080 118.547 120.570 0.095 0.000 2.286 194 I HA -0.166 4.008 4.170 0.008 0.000 0.245 194 I C 2.331 178.589 176.117 0.236 0.000 1.104 194 I CA 1.307 62.699 61.300 0.152 0.000 1.397 194 I CB -0.321 37.780 38.000 0.168 0.000 1.072 194 I HN 0.425 nan 8.210 nan 0.000 0.417 195 F N 1.967 122.023 119.950 0.177 0.000 2.134 195 F HA -0.212 4.320 4.527 0.008 0.000 0.299 195 F C 2.484 178.359 175.800 0.125 0.000 1.097 195 F CA 1.409 59.538 58.000 0.215 0.000 1.264 195 F CB -0.327 38.849 39.000 0.293 0.000 1.001 195 F HN -0.005 nan 8.300 nan 0.000 0.479 196 A N -0.504 122.384 122.820 0.113 0.000 1.908 196 A HA -0.184 4.141 4.320 0.008 0.000 0.218 196 A C 2.357 179.917 177.584 -0.039 0.000 1.181 196 A CA 2.097 54.131 52.037 -0.006 0.000 0.627 196 A CB -1.286 17.752 19.000 0.063 0.000 0.818 196 A HN 0.441 nan 8.150 nan 0.000 0.445 197 S N -0.166 115.518 115.700 -0.027 0.000 2.382 197 S HA -0.038 4.436 4.470 0.008 0.000 0.228 197 S C 2.277 176.893 174.600 0.026 0.000 1.027 197 S CA 1.163 59.326 58.200 -0.062 0.000 0.991 197 S CB -0.444 62.701 63.200 -0.092 0.000 0.823 197 S HN 0.806 nan 8.310 nan 0.000 0.469 198 A N 1.785 124.585 122.820 -0.033 0.000 1.898 198 A HA -0.011 4.314 4.320 0.008 0.000 0.216 198 A C 2.067 179.642 177.584 -0.014 0.000 1.181 198 A CA 1.426 53.436 52.037 -0.044 0.000 0.620 198 A CB -0.683 18.287 19.000 -0.051 0.000 0.819 198 A HN 0.682 nan 8.150 nan 0.000 0.442 199 I N -2.951 117.519 120.570 -0.167 0.000 3.793 199 I HA 0.036 4.211 4.170 0.008 0.000 0.315 199 I C 1.941 177.990 176.117 -0.114 0.000 1.275 199 I CA 0.780 61.973 61.300 -0.179 0.000 1.214 199 I CB -0.537 37.193 38.000 -0.450 0.000 1.018 199 I HN 0.489 nan 8.210 nan 0.000 0.439 200 H N 0.704 119.715 119.070 -0.099 0.000 2.489 200 H HA -0.119 4.442 4.556 0.008 0.000 0.295 200 H C 0.099 175.274 175.328 -0.254 0.000 1.082 200 H CA 1.545 57.538 56.048 -0.092 0.000 1.295 200 H CB -0.174 29.559 29.762 -0.047 0.000 1.380 200 H HN 0.399 nan 8.280 nan 0.000 0.548 201 D N 1.029 120.864 120.400 -0.942 0.000 2.599 201 D HA 0.128 4.773 4.640 0.008 0.000 0.249 201 D C -0.265 175.545 176.300 -0.816 0.000 1.313 201 D CA -0.287 53.023 54.000 -1.150 0.000 0.815 201 D CB 0.771 41.313 40.800 -0.431 0.000 1.077 201 D HN 0.118 nan 8.370 nan 0.000 0.492 202 V N 1.326 120.770 119.914 -0.783 0.000 2.673 202 V HA 0.029 4.154 4.120 0.008 0.000 0.303 202 V C 0.692 176.595 176.094 -0.319 0.000 1.046 202 V CA 0.692 62.378 62.300 -1.022 0.000 1.126 202 V CB 0.890 32.298 31.823 -0.692 0.000 0.934 202 V HN 0.370 nan 8.190 nan 0.000 0.487 203 D N 3.097 123.334 120.400 -0.271 0.000 2.981 203 D HA -0.216 4.429 4.640 0.008 0.000 0.223 203 D C 0.111 176.425 176.300 0.024 0.000 1.151 203 D CA 1.198 55.258 54.000 0.101 0.000 0.827 203 D CB -1.563 39.380 40.800 0.240 0.000 1.101 203 D HN 0.877 nan 8.370 nan 0.000 0.426 204 H N 0.161 119.131 119.070 -0.167 0.000 2.929 204 H HA 0.151 4.712 4.556 0.009 0.000 0.317 204 H C -1.465 173.589 175.328 -0.458 0.000 1.031 204 H CA -0.429 55.548 56.048 -0.119 0.000 1.466 204 H CB 1.252 30.976 29.762 -0.063 0.000 1.482 204 H HN 0.132 nan 8.280 nan 0.000 0.561 205 P HA 0.069 nan 4.420 nan 0.000 0.245 205 P C 0.626 177.981 177.300 0.091 0.000 1.212 205 P CA 1.145 64.210 63.100 -0.058 0.000 0.774 205 P CB 0.507 32.209 31.700 0.003 0.000 0.999 206 G N -0.264 108.704 108.800 0.281 0.000 2.132 206 G HA2 -0.151 3.813 3.960 0.008 0.000 0.234 206 G HA3 -0.151 3.813 3.960 0.008 0.000 0.234 206 G C 0.017 174.967 174.900 0.083 0.000 0.989 206 G CA 0.072 45.260 45.100 0.146 0.000 0.676 206 G HN 0.577 nan 8.290 nan 0.000 0.522 207 V N -2.212 117.754 119.914 0.087 0.000 3.040 207 V HA 0.963 5.088 4.120 0.008 0.000 0.312 207 V C 0.501 176.640 176.094 0.075 0.000 1.115 207 V CA -0.092 62.179 62.300 -0.048 0.000 0.998 207 V CB 1.570 33.181 31.823 -0.354 0.000 1.042 207 V HN 1.435 nan 8.190 nan 0.000 0.433 208 S N 1.392 117.149 115.700 0.095 0.000 2.645 208 S HA 0.317 4.792 4.470 0.008 0.000 0.266 208 S C 0.751 175.417 174.600 0.111 0.000 1.258 208 S CA -0.130 58.138 58.200 0.114 0.000 0.990 208 S CB 0.704 63.969 63.200 0.107 0.000 0.967 208 S HN 0.811 nan 8.310 nan 0.000 0.556 209 N N 0.745 119.483 118.700 0.065 0.000 2.104 209 N HA -0.146 4.598 4.740 0.008 0.000 0.190 209 N C 1.735 177.283 175.510 0.063 0.000 1.024 209 N CA 1.582 54.657 53.050 0.042 0.000 0.853 209 N CB -0.770 37.734 38.487 0.028 0.000 1.008 209 N HN 0.763 nan 8.380 nan 0.000 0.424 210 Q N -0.047 119.798 119.800 0.075 0.000 2.124 210 Q HA -0.022 4.323 4.340 0.008 0.000 0.202 210 Q C 1.835 177.881 176.000 0.075 0.000 0.977 210 Q CA 1.076 56.914 55.803 0.059 0.000 0.850 210 Q CB -0.511 28.256 28.738 0.048 0.000 0.901 210 Q HN 0.405 nan 8.270 nan 0.000 0.429 211 F N -0.250 119.697 119.950 -0.006 0.000 2.102 211 F HA -0.146 4.386 4.527 0.009 0.000 0.298 211 F C 1.516 177.313 175.800 -0.005 0.000 1.105 211 F CA 1.289 59.289 58.000 -0.001 0.000 1.239 211 F CB -0.102 38.905 39.000 0.011 0.000 0.991 211 F HN 0.086 nan 8.300 nan 0.000 0.474 212 L N -0.145 121.170 121.223 0.153 0.000 2.083 212 L HA -0.228 4.117 4.340 0.008 0.000 0.209 212 L C 2.383 179.221 176.870 -0.054 0.000 1.083 212 L CA 1.301 56.168 54.840 0.045 0.000 0.752 212 L CB -0.614 41.483 42.059 0.063 0.000 0.899 212 L HN 0.211 nan 8.230 nan 0.000 0.433 213 I N -0.288 120.259 120.570 -0.039 0.000 2.233 213 I HA -0.231 3.944 4.170 0.008 0.000 0.243 213 I C 2.044 178.107 176.117 -0.090 0.000 1.093 213 I CA 0.957 62.229 61.300 -0.046 0.000 1.380 213 I CB -0.333 37.656 38.000 -0.018 0.000 1.067 213 I HN 0.290 nan 8.210 nan 0.000 0.413 214 N N 0.322 118.944 118.700 -0.131 0.000 2.309 214 N HA -0.110 4.634 4.740 0.008 0.000 0.182 214 N C 1.618 176.995 175.510 -0.222 0.000 1.018 214 N CA 1.748 54.702 53.050 -0.160 0.000 0.876 214 N CB -0.455 37.935 38.487 -0.163 0.000 0.972 214 N HN 0.445 nan 8.380 nan 0.000 0.434 215 T N -2.096 112.264 114.554 -0.322 0.000 3.122 215 T HA 0.126 4.481 4.350 0.008 0.000 0.250 215 T C 0.184 174.784 174.700 -0.167 0.000 1.067 215 T CA -0.463 61.451 62.100 -0.311 0.000 0.966 215 T CB -0.161 68.394 68.868 -0.521 0.000 1.002 215 T HN 0.029 nan 8.240 nan 0.000 0.542 216 N N 2.249 120.875 118.700 -0.124 0.000 2.727 216 N HA -0.162 4.582 4.740 0.008 0.000 0.249 216 N C 0.088 175.560 175.510 -0.063 0.000 1.048 216 N CA 1.064 54.068 53.050 -0.077 0.000 0.714 216 N CB -1.864 36.585 38.487 -0.063 0.000 0.959 216 N HN 0.897 nan 8.380 nan 0.000 0.544 217 S N -0.899 114.763 115.700 -0.063 0.000 2.584 217 S HA 0.179 4.654 4.470 0.008 0.000 0.270 217 S C 1.380 175.958 174.600 -0.037 0.000 1.346 217 S CA -0.525 57.653 58.200 -0.038 0.000 1.018 217 S CB 1.694 64.884 63.200 -0.017 0.000 0.899 217 S HN 0.113 nan 8.310 nan 0.000 0.542 218 E N 0.813 120.992 120.200 -0.036 0.000 2.118 218 E HA -0.098 4.257 4.350 0.008 0.000 0.195 218 E C 1.881 178.441 176.600 -0.068 0.000 0.992 218 E CA 1.040 57.410 56.400 -0.050 0.000 0.804 218 E CB -0.478 29.195 29.700 -0.045 0.000 0.741 218 E HN 0.696 nan 8.360 nan 0.000 0.458 219 L N 0.276 121.462 121.223 -0.062 0.000 2.046 219 L HA -0.153 4.192 4.340 0.008 0.000 0.208 219 L C 2.488 179.378 176.870 0.033 0.000 1.077 219 L CA 1.144 55.961 54.840 -0.038 0.000 0.747 219 L CB -0.420 41.595 42.059 -0.073 0.000 0.896 219 L HN 0.068 nan 8.230 nan 0.000 0.432 220 A N -0.285 122.541 122.820 0.011 0.000 1.969 220 A HA -0.143 4.182 4.320 0.008 0.000 0.218 220 A C 2.223 179.810 177.584 0.005 0.000 1.169 220 A CA 1.212 53.264 52.037 0.026 0.000 0.635 220 A CB -0.547 18.452 19.000 -0.002 0.000 0.810 220 A HN 0.355 nan 8.150 nan 0.000 0.445 221 L N -1.356 119.847 121.223 -0.033 0.000 2.056 221 L HA -0.157 4.188 4.340 0.008 0.000 0.207 221 L C 2.798 179.613 176.870 -0.091 0.000 1.078 221 L CA 1.685 56.494 54.840 -0.051 0.000 0.749 221 L CB -0.337 41.689 42.059 -0.055 0.000 0.901 221 L HN 0.569 nan 8.230 nan 0.000 0.433 222 M N -1.247 118.253 119.600 -0.165 0.000 2.117 222 M HA -0.241 4.244 4.480 0.008 0.000 0.262 222 M C 1.255 177.307 176.300 -0.413 0.000 1.065 222 M CA 1.922 57.010 55.300 -0.354 0.000 1.114 222 M CB 0.057 32.315 32.600 -0.570 0.000 1.361 222 M HN 0.127 nan 8.290 nan 0.000 0.408 223 Y N 0.715 121.006 120.300 -0.014 0.000 2.524 223 Y HA 0.266 4.821 4.550 0.008 0.000 0.266 223 Y C 0.357 176.253 175.900 -0.006 0.000 1.180 223 Y CA -0.625 57.471 58.100 -0.007 0.000 1.244 223 Y CB -0.319 38.135 38.460 -0.011 0.000 1.125 223 Y HN 0.352 nan 8.280 nan 0.000 0.524 224 N N 1.333 120.084 118.700 0.084 0.000 2.727 224 N HA -0.246 4.499 4.740 0.008 0.000 0.249 224 N C -0.613 174.931 175.510 0.057 0.000 1.048 224 N CA 1.389 54.471 53.050 0.054 0.000 0.714 224 N CB -1.071 37.444 38.487 0.047 0.000 0.959 224 N HN 0.477 nan 8.380 nan 0.000 0.544 225 D N -2.218 118.218 120.400 0.061 0.000 3.077 225 D HA -0.175 4.470 4.640 0.008 0.000 0.217 225 D C 0.025 176.350 176.300 0.043 0.000 1.162 225 D CA 1.728 55.754 54.000 0.043 0.000 0.943 225 D CB -1.333 39.480 40.800 0.022 0.000 1.122 225 D HN 0.580 nan 8.370 nan 0.000 0.413 226 S N -0.451 115.285 115.700 0.059 0.000 2.474 226 S HA 0.425 4.900 4.470 0.008 0.000 0.321 226 S C 0.295 174.900 174.600 0.009 0.000 1.080 226 S CA 0.266 58.489 58.200 0.038 0.000 1.106 226 S CB 1.095 64.323 63.200 0.047 0.000 0.984 226 S HN 0.190 nan 8.310 nan 0.000 0.464 227 S N 3.006 118.700 115.700 -0.010 0.000 3.477 227 S HA -0.137 4.338 4.470 0.008 0.000 0.371 227 S C 1.304 175.826 174.600 -0.130 0.000 0.965 227 S CA 0.555 58.727 58.200 -0.047 0.000 1.239 227 S CB -1.943 61.231 63.200 -0.044 0.000 0.918 227 S HN 0.706 nan 8.310 nan 0.000 0.498 228 V N 0.623 120.485 119.914 -0.086 0.000 2.233 228 V HA -0.262 3.863 4.120 0.008 0.000 0.247 228 V C 2.252 178.198 176.094 -0.246 0.000 1.050 228 V CA 2.522 64.762 62.300 -0.101 0.000 1.010 228 V CB -0.483 31.342 31.823 0.002 0.000 0.637 228 V HN 0.684 nan 8.190 nan 0.000 0.444 229 L N -0.592 120.485 121.223 -0.243 0.000 2.056 229 L HA -0.179 4.166 4.340 0.008 0.000 0.207 229 L C 2.621 179.093 176.870 -0.664 0.000 1.078 229 L CA 1.510 56.072 54.840 -0.463 0.000 0.749 229 L CB -0.554 41.270 42.059 -0.393 0.000 0.901 229 L HN 0.327 nan 8.230 nan 0.000 0.433 230 E N -0.067 119.970 120.200 -0.272 0.000 2.077 230 E HA -0.186 4.168 4.350 0.008 0.000 0.193 230 E C 1.984 178.477 176.600 -0.178 0.000 0.989 230 E CA 0.944 57.302 56.400 -0.070 0.000 0.800 230 E CB -0.212 29.511 29.700 0.037 0.000 0.746 230 E HN 0.348 nan 8.360 nan 0.000 0.452 231 N N -0.105 118.383 118.700 -0.354 0.000 2.120 231 N HA -0.181 4.564 4.740 0.008 0.000 0.188 231 N C 1.798 177.053 175.510 -0.425 0.000 1.024 231 N CA 1.234 53.991 53.050 -0.488 0.000 0.852 231 N CB -0.228 37.624 38.487 -1.057 0.000 1.003 231 N HN 0.268 nan 8.380 nan 0.000 0.424 232 H N 0.809 119.533 119.070 -0.576 0.000 2.357 232 H HA -0.039 4.522 4.556 0.008 0.000 0.301 232 H C 1.839 177.068 175.328 -0.165 0.000 1.082 232 H CA 1.720 57.616 56.048 -0.252 0.000 1.342 232 H CB -0.134 29.490 29.762 -0.229 0.000 1.389 232 H HN 0.283 nan 8.280 nan 0.000 0.511 233 H N 0.014 118.966 119.070 -0.196 0.000 2.352 233 H HA -0.116 4.445 4.556 0.009 0.000 0.299 233 H C 2.620 177.806 175.328 -0.237 0.000 1.097 233 H CA 1.488 57.385 56.048 -0.252 0.000 1.311 233 H CB -0.571 29.094 29.762 -0.161 0.000 1.377 233 H HN 0.349 nan 8.280 nan 0.000 0.504 234 L N 0.195 121.393 121.223 -0.042 0.000 2.017 234 L HA -0.162 4.182 4.340 0.008 0.000 0.208 234 L C 2.907 179.797 176.870 0.034 0.000 1.073 234 L CA 1.149 55.953 54.840 -0.061 0.000 0.745 234 L CB -0.544 41.572 42.059 0.094 0.000 0.894 234 L HN 0.227 nan 8.230 nan 0.000 0.432 235 A N -0.559 122.311 122.820 0.082 0.000 1.908 235 A HA -0.165 4.160 4.320 0.008 0.000 0.218 235 A C 2.318 179.942 177.584 0.067 0.000 1.181 235 A CA 1.985 54.118 52.037 0.160 0.000 0.627 235 A CB -0.866 18.242 19.000 0.181 0.000 0.818 235 A HN 0.212 nan 8.150 nan 0.000 0.445 236 V N -0.179 119.661 119.914 -0.123 0.000 2.307 236 V HA -0.145 3.980 4.120 0.008 0.000 0.245 236 V C 2.853 178.893 176.094 -0.090 0.000 1.045 236 V CA 1.896 64.100 62.300 -0.160 0.000 1.024 236 V CB -1.512 30.119 31.823 -0.318 0.000 0.651 236 V HN 0.606 nan 8.190 nan 0.000 0.449 237 G N -0.602 108.125 108.800 -0.122 0.000 2.440 237 G HA2 -0.256 3.708 3.960 0.008 0.000 0.218 237 G HA3 -0.256 3.708 3.960 0.008 0.000 0.218 237 G C 1.439 176.422 174.900 0.139 0.000 1.154 237 G CA 0.979 46.027 45.100 -0.086 0.000 0.767 237 G HN 0.444 nan 8.290 nan 0.000 0.552 238 F N 0.908 120.990 119.950 0.220 0.000 2.187 238 F HA 0.155 4.687 4.527 0.009 0.000 0.295 238 F C 2.471 178.369 175.800 0.164 0.000 1.091 238 F CA 1.174 59.316 58.000 0.237 0.000 1.308 238 F CB -0.376 38.725 39.000 0.168 0.000 1.030 238 F HN 0.053 nan 8.300 nan 0.000 0.487 239 K N 1.085 121.655 120.400 0.283 0.000 2.103 239 K HA -0.135 4.190 4.320 0.008 0.000 0.207 239 K C 1.796 178.478 176.600 0.137 0.000 1.048 239 K CA 1.456 57.841 56.287 0.164 0.000 0.930 239 K CB -0.723 31.831 32.500 0.091 0.000 0.716 239 K HN 0.287 nan 8.250 nan 0.000 0.444 240 L N 0.404 121.708 121.223 0.136 0.000 2.275 240 L HA -0.092 4.253 4.340 0.008 0.000 0.215 240 L C 1.977 179.026 176.870 0.298 0.000 1.119 240 L CA 0.538 55.454 54.840 0.126 0.000 0.790 240 L CB -0.361 41.682 42.059 -0.026 0.000 0.919 240 L HN 0.158 nan 8.230 nan 0.000 0.443 241 L N -0.683 120.743 121.223 0.338 0.000 2.265 241 L HA -0.207 4.138 4.340 0.008 0.000 0.215 241 L C 2.299 179.241 176.870 0.120 0.000 1.117 241 L CA 1.019 55.967 54.840 0.181 0.000 0.782 241 L CB -0.408 41.712 42.059 0.103 0.000 0.914 241 L HN 0.361 nan 8.230 nan 0.000 0.441 242 Q N -0.549 119.324 119.800 0.121 0.000 2.451 242 Q HA -0.002 4.343 4.340 0.008 0.000 0.206 242 Q C 0.237 176.278 176.000 0.069 0.000 0.947 242 Q CA 0.124 55.976 55.803 0.081 0.000 0.937 242 Q CB 0.240 29.022 28.738 0.074 0.000 1.025 242 Q HN 0.404 nan 8.270 nan 0.000 0.511 243 E N 1.535 121.784 120.200 0.081 0.000 2.392 243 E HA -0.004 4.351 4.350 0.008 0.000 0.259 243 E C -0.397 176.237 176.600 0.056 0.000 1.108 243 E CA -0.024 56.415 56.400 0.064 0.000 0.916 243 E CB 0.462 30.201 29.700 0.065 0.000 0.989 243 E HN 0.167 nan 8.360 nan 0.000 0.432 244 E N 1.642 121.867 120.200 0.042 0.000 2.480 244 E HA -0.184 4.171 4.350 0.008 0.000 0.258 244 E C 0.098 176.718 176.600 0.033 0.000 0.984 244 E CA 0.432 56.852 56.400 0.033 0.000 0.930 244 E CB -0.105 29.610 29.700 0.025 0.000 0.936 244 E HN 0.551 nan 8.360 nan 0.000 0.466 245 N N 3.064 121.779 118.700 0.026 0.000 2.721 245 N HA -0.246 4.499 4.740 0.008 0.000 0.249 245 N C -0.378 175.151 175.510 0.032 0.000 1.072 245 N CA 0.313 53.375 53.050 0.020 0.000 0.710 245 N CB -1.050 37.445 38.487 0.013 0.000 0.993 245 N HN 0.466 nan 8.380 nan 0.000 0.547 246 C N -0.649 118.680 119.300 0.049 0.000 3.336 246 C HA 0.147 4.612 4.460 0.008 0.000 0.291 246 C C 0.565 175.552 174.990 -0.006 0.000 1.363 246 C CA -0.317 58.764 59.018 0.105 0.000 1.737 246 C CB -0.314 27.547 27.740 0.202 0.000 2.274 246 C HN 0.468 nan 8.230 nan 0.000 0.663 247 D N 2.079 122.448 120.400 -0.051 0.000 2.470 247 D HA 0.127 4.772 4.640 0.008 0.000 0.226 247 D C 1.277 177.441 176.300 -0.227 0.000 1.196 247 D CA -0.163 53.759 54.000 -0.130 0.000 0.979 247 D CB -0.061 40.717 40.800 -0.037 0.000 1.059 247 D HN 0.608 nan 8.370 nan 0.000 0.515 248 I N -0.845 119.425 120.570 -0.500 0.000 3.001 248 I HA -0.012 4.163 4.170 0.008 0.000 0.268 248 I C 0.398 176.219 176.117 -0.494 0.000 1.267 248 I CA 0.595 61.571 61.300 -0.540 0.000 1.472 248 I CB -0.294 37.268 38.000 -0.730 0.000 1.089 248 I HN 0.025 nan 8.210 nan 0.000 0.468 249 F N 2.072 121.934 119.950 -0.148 0.000 2.641 249 F HA 0.191 4.723 4.527 0.008 0.000 0.302 249 F C 2.303 178.065 175.800 -0.063 0.000 1.098 249 F CA -0.590 57.331 58.000 -0.131 0.000 1.318 249 F CB -0.675 38.200 39.000 -0.209 0.000 1.035 249 F HN 0.218 nan 8.300 nan 0.000 0.551 250 Q N -0.079 119.762 119.800 0.068 0.000 2.234 250 Q HA -0.200 4.145 4.340 0.008 0.000 0.206 250 Q C 0.652 176.693 176.000 0.069 0.000 0.980 250 Q CA 1.764 57.600 55.803 0.055 0.000 0.869 250 Q CB -0.400 28.352 28.738 0.023 0.000 0.912 250 Q HN 0.240 nan 8.270 nan 0.000 0.436 251 N N -0.037 118.720 118.700 0.094 0.000 2.230 251 N HA 0.178 4.923 4.740 0.008 0.000 0.202 251 N C -0.683 174.903 175.510 0.127 0.000 1.119 251 N CA -0.016 53.093 53.050 0.099 0.000 0.851 251 N CB 0.417 38.962 38.487 0.098 0.000 0.990 251 N HN 0.127 nan 8.380 nan 0.000 0.497 252 L N 1.062 122.368 121.223 0.138 0.000 2.418 252 L HA 0.173 4.518 4.340 0.008 0.000 0.265 252 L C 1.382 178.292 176.870 0.068 0.000 1.143 252 L CA -0.142 54.775 54.840 0.129 0.000 0.809 252 L CB 0.635 42.738 42.059 0.073 0.000 1.124 252 L HN 0.088 nan 8.230 nan 0.000 0.456 253 T N -1.226 113.362 114.554 0.057 0.000 2.802 253 T HA 0.138 4.493 4.350 0.008 0.000 0.305 253 T C 1.149 175.849 174.700 -0.001 0.000 1.053 253 T CA -0.427 61.689 62.100 0.027 0.000 1.058 253 T CB 0.468 69.351 68.868 0.025 0.000 0.988 253 T HN 0.552 nan 8.240 nan 0.000 0.539 254 K N 0.530 120.924 120.400 -0.009 0.000 2.063 254 K HA -0.167 4.157 4.320 0.008 0.000 0.208 254 K C 2.395 178.969 176.600 -0.043 0.000 1.048 254 K CA 1.708 57.978 56.287 -0.028 0.000 0.928 254 K CB -0.223 32.263 32.500 -0.024 0.000 0.713 254 K HN 0.607 nan 8.250 nan 0.000 0.442 255 K N 1.240 121.621 120.400 -0.032 0.000 2.063 255 K HA -0.196 4.129 4.320 0.008 0.000 0.208 255 K C 2.183 178.752 176.600 -0.052 0.000 1.048 255 K CA 1.557 57.820 56.287 -0.040 0.000 0.928 255 K CB 0.092 32.578 32.500 -0.024 0.000 0.713 255 K HN 0.157 nan 8.250 nan 0.000 0.442 256 Q N -0.356 119.422 119.800 -0.037 0.000 2.079 256 Q HA -0.137 4.208 4.340 0.008 0.000 0.200 256 Q C 2.150 178.069 176.000 -0.136 0.000 0.974 256 Q CA 1.456 57.228 55.803 -0.052 0.000 0.840 256 Q CB 0.011 28.753 28.738 0.007 0.000 0.898 256 Q HN 0.233 nan 8.270 nan 0.000 0.430 257 R N 0.371 120.789 120.500 -0.137 0.000 2.081 257 R HA -0.155 4.190 4.340 0.008 0.000 0.235 257 R C 2.290 178.470 176.300 -0.199 0.000 1.131 257 R CA 1.450 57.428 56.100 -0.204 0.000 0.960 257 R CB -0.093 30.127 30.300 -0.134 0.000 0.856 257 R HN 0.315 nan 8.270 nan 0.000 0.436 258 Q N -0.262 119.453 119.800 -0.142 0.000 2.084 258 Q HA -0.095 4.250 4.340 0.008 0.000 0.202 258 Q C 2.220 178.140 176.000 -0.134 0.000 0.978 258 Q CA 1.683 57.406 55.803 -0.134 0.000 0.844 258 Q CB 0.050 28.726 28.738 -0.102 0.000 0.898 258 Q HN 0.210 nan 8.270 nan 0.000 0.426 259 S N 0.988 116.613 115.700 -0.125 0.000 2.355 259 S HA -0.125 4.350 4.470 0.008 0.000 0.222 259 S C 1.866 176.407 174.600 -0.098 0.000 1.031 259 S CA 0.881 59.013 58.200 -0.113 0.000 0.993 259 S CB -0.248 62.899 63.200 -0.088 0.000 0.859 259 S HN 0.307 nan 8.310 nan 0.000 0.453 260 L N 1.683 122.811 121.223 -0.159 0.000 2.046 260 L HA -0.094 4.251 4.340 0.008 0.000 0.208 260 L C 2.492 179.297 176.870 -0.109 0.000 1.077 260 L CA 1.599 56.319 54.840 -0.200 0.000 0.747 260 L CB -0.264 41.519 42.059 -0.459 0.000 0.896 260 L HN 0.184 nan 8.230 nan 0.000 0.432 261 R N 0.037 120.449 120.500 -0.146 0.000 2.083 261 R HA -0.269 4.076 4.340 0.008 0.000 0.237 261 R C 2.443 178.760 176.300 0.030 0.000 1.137 261 R CA 2.193 58.235 56.100 -0.097 0.000 0.951 261 R CB -0.298 29.818 30.300 -0.307 0.000 0.851 261 R HN 0.353 nan 8.270 nan 0.000 0.434 262 K N 0.082 120.475 120.400 -0.013 0.000 2.026 262 K HA -0.135 4.189 4.320 0.008 0.000 0.208 262 K C 2.163 178.844 176.600 0.136 0.000 1.048 262 K CA 1.863 58.173 56.287 0.039 0.000 0.929 262 K CB -0.058 32.426 32.500 -0.027 0.000 0.713 262 K HN 0.212 nan 8.250 nan 0.000 0.439 263 M N 0.283 119.971 119.600 0.147 0.000 2.117 263 M HA -0.167 4.318 4.480 0.008 0.000 0.262 263 M C 2.143 178.543 176.300 0.166 0.000 1.065 263 M CA 1.319 56.738 55.300 0.199 0.000 1.114 263 M CB -0.109 32.593 32.600 0.169 0.000 1.361 263 M HN 0.025 nan 8.290 nan 0.000 0.408 264 V N 0.640 120.672 119.914 0.197 0.000 2.343 264 V HA -0.258 3.867 4.120 0.008 0.000 0.247 264 V C 2.186 178.419 176.094 0.233 0.000 1.051 264 V CA 1.671 64.118 62.300 0.246 0.000 1.036 264 V CB -0.524 31.541 31.823 0.402 0.000 0.654 264 V HN 0.412 nan 8.190 nan 0.000 0.451 265 I N 0.124 120.864 120.570 0.285 0.000 2.179 265 I HA -0.241 3.934 4.170 0.008 0.000 0.242 265 I C 2.292 178.496 176.117 0.146 0.000 1.088 265 I CA 1.681 63.121 61.300 0.234 0.000 1.357 265 I CB -0.485 37.645 38.000 0.216 0.000 1.051 265 I HN 0.306 nan 8.210 nan 0.000 0.409 266 D N 0.807 121.289 120.400 0.138 0.000 2.149 266 D HA -0.145 4.500 4.640 0.008 0.000 0.198 266 D C 2.217 178.557 176.300 0.067 0.000 0.990 266 D CA 1.372 55.433 54.000 0.101 0.000 0.839 266 D CB -0.155 40.720 40.800 0.124 0.000 0.948 266 D HN 0.354 nan 8.370 nan 0.000 0.460 267 I N 0.118 120.731 120.570 0.071 0.000 2.233 267 I HA -0.191 3.983 4.170 0.008 0.000 0.243 267 I C 2.330 178.478 176.117 0.052 0.000 1.093 267 I CA 0.558 61.883 61.300 0.041 0.000 1.380 267 I CB -0.043 37.977 38.000 0.034 0.000 1.067 267 I HN -0.124 nan 8.210 nan 0.000 0.413 268 V N 0.952 120.913 119.914 0.078 0.000 2.515 268 V HA -0.218 3.907 4.120 0.008 0.000 0.250 268 V C 2.318 178.470 176.094 0.096 0.000 1.058 268 V CA 1.371 63.730 62.300 0.099 0.000 1.064 268 V CB -0.433 31.448 31.823 0.097 0.000 0.675 268 V HN 0.370 nan 8.190 nan 0.000 0.461 269 L N 0.278 121.544 121.223 0.073 0.000 2.201 269 L HA -0.103 4.242 4.340 0.008 0.000 0.212 269 L C 2.535 179.426 176.870 0.035 0.000 1.105 269 L CA 1.315 56.185 54.840 0.051 0.000 0.775 269 L CB -0.611 41.473 42.059 0.042 0.000 0.913 269 L HN 0.373 nan 8.230 nan 0.000 0.440 270 A N -0.344 122.489 122.820 0.022 0.000 2.209 270 A HA -0.116 4.209 4.320 0.008 0.000 0.212 270 A C 2.216 179.774 177.584 -0.043 0.000 1.158 270 A CA 1.474 53.495 52.037 -0.027 0.000 0.742 270 A CB -0.682 18.294 19.000 -0.040 0.000 0.790 270 A HN 0.508 nan 8.150 nan 0.000 0.472 271 T N -2.475 112.115 114.554 0.059 0.000 3.113 271 T HA 0.001 4.356 4.350 0.008 0.000 0.256 271 T C 0.565 175.367 174.700 0.169 0.000 1.131 271 T CA 0.387 62.581 62.100 0.157 0.000 1.074 271 T CB -0.417 68.601 68.868 0.250 0.000 0.944 271 T HN 0.320 nan 8.240 nan 0.000 0.516 272 D N 1.477 121.940 120.400 0.104 0.000 2.412 272 D HA 0.013 4.658 4.640 0.008 0.000 0.257 272 D C 1.216 177.575 176.300 0.098 0.000 1.217 272 D CA -0.269 53.791 54.000 0.101 0.000 0.897 272 D CB 0.631 41.465 40.800 0.056 0.000 1.132 272 D HN -0.016 nan 8.370 nan 0.000 0.493 273 M N 2.742 122.432 119.600 0.150 0.000 2.346 273 M HA -0.159 4.326 4.480 0.008 0.000 0.263 273 M C 2.014 178.400 176.300 0.143 0.000 1.064 273 M CA 0.860 56.266 55.300 0.177 0.000 1.083 273 M CB -1.283 31.429 32.600 0.186 0.000 1.399 273 M HN 0.549 nan 8.290 nan 0.000 0.435 274 S N -0.170 115.589 115.700 0.097 0.000 2.474 274 S HA -0.095 4.380 4.470 0.008 0.000 0.235 274 S C 1.605 176.245 174.600 0.066 0.000 0.997 274 S CA 0.767 59.014 58.200 0.078 0.000 0.949 274 S CB -0.288 62.944 63.200 0.054 0.000 0.766 274 S HN 0.531 nan 8.310 nan 0.000 0.517 275 K N -0.237 120.192 120.400 0.047 0.000 2.374 275 K HA 0.139 4.464 4.320 0.008 0.000 0.196 275 K C 1.571 178.158 176.600 -0.021 0.000 1.023 275 K CA 0.403 56.691 56.287 0.003 0.000 1.103 275 K CB -0.099 32.384 32.500 -0.029 0.000 0.848 275 K HN 0.588 nan 8.250 nan 0.000 0.528 276 H N 1.540 120.575 119.070 -0.059 0.000 2.319 276 H HA -0.102 4.458 4.556 0.008 0.000 0.299 276 H C 1.963 177.300 175.328 0.015 0.000 1.092 276 H CA 1.886 57.906 56.048 -0.047 0.000 1.302 276 H CB 0.187 30.023 29.762 0.124 0.000 1.373 276 H HN -0.052 nan 8.280 nan 0.000 0.497 277 M N 0.452 120.022 119.600 -0.050 0.000 2.117 277 M HA -0.151 4.334 4.480 0.008 0.000 0.262 277 M C 1.837 178.071 176.300 -0.110 0.000 1.065 277 M CA 1.191 56.437 55.300 -0.090 0.000 1.114 277 M CB -0.879 31.755 32.600 0.057 0.000 1.361 277 M HN 0.396 nan 8.290 nan 0.000 0.408 278 N N 0.515 119.174 118.700 -0.069 0.000 2.188 278 N HA -0.096 4.649 4.740 0.008 0.000 0.184 278 N C 1.729 177.189 175.510 -0.083 0.000 1.018 278 N CA 0.840 53.856 53.050 -0.057 0.000 0.858 278 N CB -0.467 38.001 38.487 -0.031 0.000 0.989 278 N HN 0.182 nan 8.380 nan 0.000 0.426 279 L N 0.603 121.752 121.223 -0.123 0.000 2.046 279 L HA -0.038 4.306 4.340 0.008 0.000 0.208 279 L C 1.983 178.780 176.870 -0.121 0.000 1.077 279 L CA 1.059 55.824 54.840 -0.125 0.000 0.747 279 L CB -0.637 41.314 42.059 -0.180 0.000 0.896 279 L HN 0.109 nan 8.230 nan 0.000 0.432 280 L N -0.570 120.532 121.223 -0.202 0.000 2.056 280 L HA -0.029 4.316 4.340 0.008 0.000 0.207 280 L C 2.488 179.306 176.870 -0.086 0.000 1.078 280 L CA 1.978 56.719 54.840 -0.165 0.000 0.749 280 L CB -1.099 40.783 42.059 -0.295 0.000 0.901 280 L HN 0.232 nan 8.230 nan 0.000 0.433 281 A N -0.740 122.032 122.820 -0.080 0.000 1.908 281 A HA -0.223 4.102 4.320 0.008 0.000 0.218 281 A C 1.978 179.542 177.584 -0.034 0.000 1.181 281 A CA 1.966 53.978 52.037 -0.042 0.000 0.627 281 A CB -0.800 18.181 19.000 -0.032 0.000 0.818 281 A HN 0.527 nan 8.150 nan 0.000 0.445 282 D N -0.682 119.695 120.400 -0.038 0.000 2.149 282 D HA -0.081 4.564 4.640 0.008 0.000 0.201 282 D C 1.792 178.077 176.300 -0.024 0.000 0.972 282 D CA 0.929 54.912 54.000 -0.029 0.000 0.835 282 D CB -0.321 40.461 40.800 -0.029 0.000 0.966 282 D HN 0.349 nan 8.370 nan 0.000 0.476 283 L N 1.111 122.321 121.223 -0.022 0.000 2.093 283 L HA -0.103 4.242 4.340 0.008 0.000 0.208 283 L C 1.862 178.719 176.870 -0.022 0.000 1.085 283 L CA 1.679 56.514 54.840 -0.009 0.000 0.755 283 L CB -0.173 41.898 42.059 0.019 0.000 0.904 283 L HN -0.159 nan 8.230 nan 0.000 0.435 284 K N -1.416 118.971 120.400 -0.022 0.000 2.097 284 K HA -0.112 4.213 4.320 0.008 0.000 0.205 284 K C 1.901 178.485 176.600 -0.027 0.000 1.050 284 K CA 1.752 58.026 56.287 -0.022 0.000 0.938 284 K CB -0.300 32.191 32.500 -0.015 0.000 0.718 284 K HN 0.343 nan 8.250 nan 0.000 0.442 285 T N 1.448 115.987 114.554 -0.025 0.000 2.788 285 T HA -0.102 4.253 4.350 0.008 0.000 0.268 285 T C 1.801 176.482 174.700 -0.031 0.000 1.044 285 T CA 1.170 63.255 62.100 -0.025 0.000 1.139 285 T CB -0.052 68.804 68.868 -0.021 0.000 0.867 285 T HN 0.176 nan 8.240 nan 0.000 0.454 286 M N 0.411 119.989 119.600 -0.035 0.000 2.175 286 M HA -0.065 4.420 4.480 0.008 0.000 0.264 286 M C 2.412 178.676 176.300 -0.060 0.000 1.063 286 M CA 1.154 56.427 55.300 -0.045 0.000 1.119 286 M CB -0.470 32.103 32.600 -0.045 0.000 1.377 286 M HN 0.118 nan 8.290 nan 0.000 0.415 287 V N 0.131 120.007 119.914 -0.063 0.000 2.358 287 V HA -0.225 3.900 4.120 0.008 0.000 0.246 287 V C 2.215 178.272 176.094 -0.062 0.000 1.047 287 V CA 1.975 64.231 62.300 -0.074 0.000 1.035 287 V CB -0.626 31.154 31.823 -0.071 0.000 0.658 287 V HN 0.408 nan 8.190 nan 0.000 0.452 288 E N 0.883 121.054 120.200 -0.048 0.000 2.204 288 E HA -0.158 4.197 4.350 0.008 0.000 0.194 288 E C 1.840 178.416 176.600 -0.041 0.000 0.989 288 E CA 1.569 57.945 56.400 -0.041 0.000 0.824 288 E CB -0.197 29.485 29.700 -0.031 0.000 0.756 288 E HN 0.732 nan 8.360 nan 0.000 0.477 289 T N -2.093 112.436 114.554 -0.042 0.000 3.174 289 T HA 0.177 4.532 4.350 0.008 0.000 0.269 289 T C 0.335 175.007 174.700 -0.046 0.000 1.017 289 T CA -0.553 61.524 62.100 -0.039 0.000 0.899 289 T CB -0.328 68.520 68.868 -0.032 0.000 1.077 289 T HN 0.139 nan 8.240 nan 0.000 0.552 290 K N 1.570 121.936 120.400 -0.057 0.000 2.355 290 K HA 0.325 4.650 4.320 0.008 0.000 0.270 290 K C -0.510 176.054 176.600 -0.060 0.000 1.003 290 K CA -0.342 55.905 56.287 -0.066 0.000 0.957 290 K CB 0.623 33.073 32.500 -0.083 0.000 0.939 290 K HN 0.105 nan 8.250 nan 0.000 0.482 291 K N 1.659 122.022 120.400 -0.062 0.000 2.426 291 K HA 0.384 4.709 4.320 0.008 0.000 0.251 291 K C -0.745 175.818 176.600 -0.063 0.000 0.941 291 K CA -1.082 55.172 56.287 -0.056 0.000 0.808 291 K CB 2.257 34.728 32.500 -0.048 0.000 1.265 291 K HN 0.615 nan 8.250 nan 0.000 0.432 298 L N 3.912 125.069 121.223 -0.110 0.000 2.453 298 L HA 0.313 4.658 4.340 0.008 0.000 0.272 298 L C -0.277 176.515 176.870 -0.130 0.000 1.182 298 L CA -0.051 54.715 54.840 -0.124 0.000 0.858 298 L CB 0.504 42.471 42.059 -0.152 0.000 1.120 298 L HN 0.504 nan 8.230 nan 0.000 0.474 299 L N 5.764 126.922 121.223 -0.109 0.000 2.265 299 L HA 0.498 4.843 4.340 0.008 0.000 0.289 299 L C -0.868 175.941 176.870 -0.102 0.000 1.033 299 L CA 0.091 54.872 54.840 -0.099 0.000 0.814 299 L CB 0.617 42.633 42.059 -0.072 0.000 1.203 299 L HN 0.391 nan 8.230 nan 0.000 0.423 300 L N 5.366 126.517 121.223 -0.120 0.000 2.485 300 L HA 0.431 4.776 4.340 0.008 0.000 0.260 300 L C -0.892 175.930 176.870 -0.080 0.000 0.998 300 L CA -0.277 54.500 54.840 -0.104 0.000 0.883 300 L CB 1.568 43.540 42.059 -0.145 0.000 1.196 300 L HN 0.428 nan 8.230 nan 0.000 0.443 301 D N 3.052 123.426 120.400 -0.044 0.000 2.607 301 D HA 0.322 4.967 4.640 0.008 0.000 0.318 301 D C -1.237 175.070 176.300 0.011 0.000 1.212 301 D CA -0.249 53.740 54.000 -0.018 0.000 0.861 301 D CB 0.621 41.408 40.800 -0.021 0.000 1.064 301 D HN 0.608 nan 8.370 nan 0.000 0.500 302 N N -0.568 118.150 118.700 0.030 0.000 2.647 302 N HA 0.043 4.788 4.740 0.008 0.000 0.259 302 N C 0.106 175.677 175.510 0.102 0.000 1.098 302 N CA -0.805 52.284 53.050 0.066 0.000 0.984 302 N CB 0.492 39.006 38.487 0.046 0.000 1.683 302 N HN -0.187 nan 8.380 nan 0.000 0.501 303 Y N 1.766 122.082 120.300 0.028 0.000 2.132 303 Y HA -0.323 4.232 4.550 0.008 0.000 0.280 303 Y C 2.383 178.311 175.900 0.046 0.000 1.193 303 Y CA 2.584 60.709 58.100 0.042 0.000 1.157 303 Y CB -0.402 38.077 38.460 0.032 0.000 0.966 303 Y HN 0.729 nan 8.280 nan 0.000 0.511 304 S N -0.331 115.378 115.700 0.014 0.000 2.359 304 S HA -0.236 4.238 4.470 0.008 0.000 0.223 304 S C 1.801 176.341 174.600 -0.100 0.000 1.039 304 S CA 1.957 60.120 58.200 -0.063 0.000 1.042 304 S CB -0.530 62.680 63.200 0.017 0.000 0.915 304 S HN 0.643 nan 8.310 nan 0.000 0.439 305 D N 0.517 120.887 120.400 -0.050 0.000 2.117 305 D HA -0.022 4.623 4.640 0.008 0.000 0.198 305 D C 2.336 178.624 176.300 -0.020 0.000 0.982 305 D CA 0.924 54.903 54.000 -0.036 0.000 0.828 305 D CB -0.308 40.476 40.800 -0.027 0.000 0.967 305 D HN 0.451 nan 8.370 nan 0.000 0.464 306 R N 0.174 120.665 120.500 -0.015 0.000 2.073 306 R HA -0.089 4.256 4.340 0.008 0.000 0.234 306 R C 2.309 178.645 176.300 0.061 0.000 1.134 306 R CA 0.709 56.876 56.100 0.111 0.000 0.952 306 R CB -0.413 29.971 30.300 0.139 0.000 0.850 306 R HN 0.124 nan 8.270 nan 0.000 0.433 307 I N 1.472 121.901 120.570 -0.235 0.000 2.315 307 I HA -0.231 3.944 4.170 0.008 0.000 0.248 307 I C 2.073 178.105 176.117 -0.141 0.000 1.117 307 I CA 1.568 62.680 61.300 -0.314 0.000 1.404 307 I CB -0.191 37.337 38.000 -0.787 0.000 1.071 307 I HN 0.166 nan 8.210 nan 0.000 0.419 308 Q N -0.530 119.208 119.800 -0.103 0.000 2.119 308 Q HA -0.142 4.203 4.340 0.008 0.000 0.201 308 Q C 2.322 178.343 176.000 0.035 0.000 0.972 308 Q CA 1.778 57.559 55.803 -0.036 0.000 0.847 308 Q CB -0.165 28.554 28.738 -0.032 0.000 0.903 308 Q HN 0.426 nan 8.270 nan 0.000 0.433 309 V N 1.188 121.157 119.914 0.093 0.000 2.358 309 V HA -0.241 3.884 4.120 0.008 0.000 0.246 309 V C 2.241 178.456 176.094 0.201 0.000 1.047 309 V CA 1.376 63.805 62.300 0.215 0.000 1.035 309 V CB -0.448 31.552 31.823 0.296 0.000 0.658 309 V HN 0.313 nan 8.190 nan 0.000 0.452 310 L N -0.662 120.595 121.223 0.057 0.000 2.093 310 L HA -0.217 4.127 4.340 0.008 0.000 0.208 310 L C 2.663 179.496 176.870 -0.061 0.000 1.085 310 L CA 1.509 56.293 54.840 -0.093 0.000 0.755 310 L CB -0.575 41.364 42.059 -0.201 0.000 0.904 310 L HN 0.371 nan 8.230 nan 0.000 0.435 311 Q N -0.234 119.547 119.800 -0.031 0.000 2.050 311 Q HA -0.190 4.155 4.340 0.008 0.000 0.202 311 Q C 2.049 178.041 176.000 -0.014 0.000 0.980 311 Q CA 1.445 57.232 55.803 -0.026 0.000 0.840 311 Q CB -0.134 28.587 28.738 -0.030 0.000 0.898 311 Q HN 0.497 nan 8.270 nan 0.000 0.424 312 N N 0.305 119.016 118.700 0.018 0.000 2.244 312 N HA -0.129 4.616 4.740 0.008 0.000 0.183 312 N C 1.722 177.123 175.510 -0.181 0.000 1.016 312 N CA 0.897 53.963 53.050 0.027 0.000 0.866 312 N CB -0.089 38.483 38.487 0.142 0.000 0.980 312 N HN 0.291 nan 8.380 nan 0.000 0.430 313 M N 0.742 120.200 119.600 -0.236 0.000 2.067 313 M HA -0.125 4.360 4.480 0.008 0.000 0.260 313 M C 1.792 177.843 176.300 -0.416 0.000 1.069 313 M CA 1.395 56.337 55.300 -0.597 0.000 1.117 313 M CB 0.039 32.467 32.600 -0.288 0.000 1.334 313 M HN -0.147 nan 8.290 nan 0.000 0.407 314 V N -0.169 119.614 119.914 -0.218 0.000 2.515 314 V HA -0.261 3.864 4.120 0.008 0.000 0.250 314 V C 2.333 178.347 176.094 -0.133 0.000 1.058 314 V CA 2.171 64.366 62.300 -0.174 0.000 1.064 314 V CB -1.269 30.478 31.823 -0.126 0.000 0.675 314 V HN 0.605 nan 8.190 nan 0.000 0.461 315 H N -0.310 118.649 119.070 -0.186 0.000 2.353 315 H HA -0.175 4.386 4.556 0.009 0.000 0.300 315 H C 2.248 177.480 175.328 -0.160 0.000 1.090 315 H CA 2.204 58.182 56.048 -0.117 0.000 1.327 315 H CB -0.583 29.141 29.762 -0.063 0.000 1.383 315 H HN 0.405 nan 8.280 nan 0.000 0.508 316 C N 0.405 119.448 119.300 -0.428 0.000 2.429 316 C HA -0.027 4.438 4.460 0.008 0.000 0.277 316 C C 3.119 178.026 174.990 -0.138 0.000 1.262 316 C CA 1.034 59.665 59.018 -0.644 0.000 1.733 316 C CB -1.361 25.532 27.740 -1.410 0.000 2.010 316 C HN 0.784 nan 8.230 nan 0.000 0.483 317 A N 0.412 123.144 122.820 -0.146 0.000 1.902 317 A HA -0.250 4.075 4.320 0.008 0.000 0.217 317 A C 1.861 179.392 177.584 -0.088 0.000 1.181 317 A CA 2.365 54.384 52.037 -0.029 0.000 0.623 317 A CB -0.766 18.158 19.000 -0.125 0.000 0.818 317 A HN 0.573 nan 8.150 nan 0.000 0.443 318 D N -0.277 120.044 120.400 -0.132 0.000 2.144 318 D HA -0.082 4.563 4.640 0.008 0.000 0.199 318 D C 1.105 177.454 176.300 0.082 0.000 0.984 318 D CA 0.920 54.893 54.000 -0.045 0.000 0.834 318 D CB -0.136 40.669 40.800 0.009 0.000 0.955 318 D HN 0.391 nan 8.370 nan 0.000 0.465 319 L N 0.507 121.754 121.223 0.040 0.000 2.978 319 L HA 0.221 4.565 4.340 0.008 0.000 0.239 319 L C 1.305 178.323 176.870 0.247 0.000 1.293 319 L CA -0.030 54.890 54.840 0.132 0.000 1.085 319 L CB 0.147 42.208 42.059 0.004 0.000 1.432 319 L HN 0.034 nan 8.230 nan 0.000 0.512 320 S N -1.992 113.807 115.700 0.165 0.000 2.524 320 S HA -0.082 4.393 4.470 0.008 0.000 0.216 320 S C 1.521 176.062 174.600 -0.097 0.000 0.987 320 S CA 0.377 58.664 58.200 0.146 0.000 0.909 320 S CB -0.291 63.009 63.200 0.167 0.000 0.781 320 S HN 0.649 nan 8.310 nan 0.000 0.521 321 N N 3.330 121.954 118.700 -0.126 0.000 2.104 321 N HA -0.060 4.685 4.740 0.008 0.000 0.190 321 N C -1.287 174.064 175.510 -0.264 0.000 1.024 321 N CA 1.510 54.487 53.050 -0.121 0.000 0.853 321 N CB -1.901 36.549 38.487 -0.061 0.000 1.008 321 N HN 0.350 nan 8.380 nan 0.000 0.424 322 P HA -0.028 nan 4.420 nan 0.000 0.234 322 P C 0.707 177.644 177.300 -0.605 0.000 1.167 322 P CA 1.204 63.584 63.100 -1.201 0.000 0.763 322 P CB -0.107 31.205 31.700 -0.646 0.000 0.835 323 T N -5.104 109.226 114.554 -0.373 0.000 3.086 323 T HA 0.150 4.505 4.350 0.008 0.000 0.250 323 T C 0.820 175.530 174.700 0.017 0.000 1.074 323 T CA -0.107 61.840 62.100 -0.256 0.000 0.988 323 T CB -0.251 68.298 68.868 -0.531 0.000 0.988 323 T HN -0.148 nan 8.240 nan 0.000 0.530 324 K N 2.204 122.591 120.400 -0.023 0.000 2.098 324 K HA 0.433 4.758 4.320 0.008 0.000 0.257 324 K C -2.782 173.876 176.600 0.097 0.000 0.999 324 K CA -2.690 53.616 56.287 0.030 0.000 0.924 324 K CB 0.430 32.923 32.500 -0.011 0.000 1.028 324 K HN 0.044 nan 8.250 nan 0.000 0.466 325 P HA -0.113 nan 4.420 nan 0.000 0.264 325 P C 0.926 178.280 177.300 0.091 0.000 1.179 325 P CA 0.028 63.177 63.100 0.082 0.000 0.763 325 P CB 0.362 32.108 31.700 0.077 0.000 0.806 326 L N 3.649 124.884 121.223 0.020 0.000 2.081 326 L HA -0.254 4.091 4.340 0.008 0.000 0.212 326 L C 2.254 179.075 176.870 -0.081 0.000 1.080 326 L CA 1.939 56.745 54.840 -0.056 0.000 0.754 326 L CB -1.148 40.717 42.059 -0.324 0.000 0.893 326 L HN 0.457 nan 8.230 nan 0.000 0.433 327 Q N -0.630 119.124 119.800 -0.077 0.000 2.226 327 Q HA -0.198 4.146 4.340 0.008 0.000 0.204 327 Q C 2.083 178.064 176.000 -0.032 0.000 0.975 327 Q CA 2.028 57.777 55.803 -0.090 0.000 0.866 327 Q CB -0.747 27.941 28.738 -0.083 0.000 0.915 327 Q HN 0.611 nan 8.270 nan 0.000 0.440 328 L N -0.473 120.804 121.223 0.090 0.000 2.068 328 L HA -0.083 4.261 4.340 0.008 0.000 0.204 328 L C 2.639 179.707 176.870 0.330 0.000 1.076 328 L CA 1.068 56.034 54.840 0.210 0.000 0.753 328 L CB -0.733 41.500 42.059 0.289 0.000 0.910 328 L HN 0.101 nan 8.230 nan 0.000 0.439 329 Y N 1.545 121.971 120.300 0.209 0.000 2.128 329 Y HA -0.243 4.311 4.550 0.007 0.000 0.284 329 Y C 2.687 178.729 175.900 0.237 0.000 1.154 329 Y CA 1.427 59.700 58.100 0.287 0.000 1.149 329 Y CB -0.442 38.146 38.460 0.213 0.000 0.976 329 Y HN 0.019 nan 8.280 nan 0.000 0.505 330 R N -0.146 120.351 120.500 -0.003 0.000 2.096 330 R HA -0.195 4.150 4.340 0.008 0.000 0.235 330 R C 2.297 178.538 176.300 -0.098 0.000 1.127 330 R CA 1.790 57.817 56.100 -0.122 0.000 0.968 330 R CB -0.290 29.895 30.300 -0.191 0.000 0.861 330 R HN 0.547 nan 8.270 nan 0.000 0.440 331 Q N -0.833 118.863 119.800 -0.174 0.000 2.079 331 Q HA -0.176 4.169 4.340 0.008 0.000 0.200 331 Q C 1.837 177.686 176.000 -0.253 0.000 0.974 331 Q CA 1.482 57.044 55.803 -0.402 0.000 0.840 331 Q CB -0.118 28.079 28.738 -0.902 0.000 0.898 331 Q HN 0.458 nan 8.270 nan 0.000 0.430 332 W N 0.521 121.890 121.300 0.115 0.000 2.363 332 W HA -0.162 4.502 4.660 0.006 0.000 0.296 332 W C 2.428 179.010 176.519 0.106 0.000 1.212 332 W CA 1.131 58.612 57.345 0.226 0.000 1.260 332 W CB -0.240 29.430 29.460 0.350 0.000 1.131 332 W HN 0.091 nan 8.180 nan 0.000 0.530 333 T N 0.002 114.696 114.554 0.233 0.000 2.708 333 T HA -0.202 4.153 4.350 0.008 0.000 0.266 333 T C 1.084 175.738 174.700 -0.077 0.000 1.037 333 T CA 1.752 63.862 62.100 0.015 0.000 1.146 333 T CB -0.544 68.276 68.868 -0.080 0.000 0.865 333 T HN 0.027 nan 8.240 nan 0.000 0.435 334 D N 0.963 121.325 120.400 -0.064 0.000 2.133 334 D HA -0.072 4.573 4.640 0.008 0.000 0.195 334 D C 2.386 178.610 176.300 -0.126 0.000 0.997 334 D CA 1.094 55.034 54.000 -0.100 0.000 0.840 334 D CB -0.208 40.520 40.800 -0.119 0.000 0.947 334 D HN 0.352 nan 8.370 nan 0.000 0.452 335 R N -0.259 120.197 120.500 -0.073 0.000 2.062 335 R HA -0.017 4.328 4.340 0.008 0.000 0.229 335 R C 2.326 178.550 176.300 -0.127 0.000 1.128 335 R CA 0.458 56.539 56.100 -0.032 0.000 0.960 335 R CB -0.297 30.068 30.300 0.109 0.000 0.855 335 R HN 0.120 nan 8.270 nan 0.000 0.432 336 I N 0.588 121.011 120.570 -0.245 0.000 2.394 336 I HA -0.200 3.974 4.170 0.008 0.000 0.251 336 I C 1.849 177.360 176.117 -1.009 0.000 1.136 336 I CA 1.376 62.197 61.300 -0.797 0.000 1.425 336 I CB 0.035 37.300 38.000 -1.224 0.000 1.079 336 I HN 0.125 nan 8.210 nan 0.000 0.425 337 M N -0.363 118.807 119.600 -0.717 0.000 2.175 337 M HA -0.180 4.305 4.480 0.008 0.000 0.264 337 M C 2.222 178.052 176.300 -0.784 0.000 1.063 337 M CA 1.477 56.303 55.300 -0.791 0.000 1.119 337 M CB -1.335 30.896 32.600 -0.615 0.000 1.377 337 M HN 0.275 nan 8.290 nan 0.000 0.415 338 E N 0.865 120.816 120.200 -0.415 0.000 2.077 338 E HA -0.175 4.180 4.350 0.008 0.000 0.193 338 E C 1.805 178.331 176.600 -0.123 0.000 0.989 338 E CA 1.622 57.915 56.400 -0.178 0.000 0.800 338 E CB -0.063 29.587 29.700 -0.084 0.000 0.746 338 E HN 0.522 nan 8.360 nan 0.000 0.452 339 E N -0.921 119.167 120.200 -0.187 0.000 2.077 339 E HA -0.151 4.204 4.350 0.008 0.000 0.193 339 E C 1.858 178.477 176.600 0.031 0.000 0.989 339 E CA 0.912 57.264 56.400 -0.080 0.000 0.800 339 E CB -0.215 29.427 29.700 -0.097 0.000 0.746 339 E HN 0.304 nan 8.360 nan 0.000 0.452 340 F N 0.266 120.095 119.950 -0.203 0.000 2.095 340 F HA -0.197 4.335 4.527 0.009 0.000 0.298 340 F C 2.177 177.965 175.800 -0.020 0.000 1.104 340 F CA 0.938 58.834 58.000 -0.174 0.000 1.232 340 F CB -0.996 37.822 39.000 -0.303 0.000 0.987 340 F HN 0.035 nan 8.300 nan 0.000 0.475 341 F N 0.333 120.362 119.950 0.131 0.000 2.171 341 F HA -0.128 4.404 4.527 0.008 0.000 0.300 341 F C 2.446 178.247 175.800 0.003 0.000 1.090 341 F CA 0.861 58.880 58.000 0.032 0.000 1.293 341 F CB -1.397 37.599 39.000 -0.008 0.000 1.013 341 F HN -0.047 nan 8.300 nan 0.000 0.486 342 R N -0.095 120.511 120.500 0.177 0.000 2.092 342 R HA -0.181 4.164 4.340 0.008 0.000 0.231 342 R C 2.190 178.502 176.300 0.020 0.000 1.119 342 R CA 1.300 57.447 56.100 0.080 0.000 0.970 342 R CB -0.483 29.846 30.300 0.048 0.000 0.864 342 R HN 0.393 nan 8.270 nan 0.000 0.440 343 Q N 0.006 119.803 119.800 -0.005 0.000 2.079 343 Q HA -0.097 4.247 4.340 0.008 0.000 0.200 343 Q C 1.985 177.969 176.000 -0.026 0.000 0.974 343 Q CA 1.627 57.343 55.803 -0.144 0.000 0.840 343 Q CB -0.125 28.510 28.738 -0.172 0.000 0.898 343 Q HN 0.398 nan 8.270 nan 0.000 0.430 344 G N 0.407 109.248 108.800 0.068 0.000 2.432 344 G HA2 -0.241 3.723 3.960 0.008 0.000 0.219 344 G HA3 -0.241 3.723 3.960 0.008 0.000 0.219 344 G C 0.883 175.833 174.900 0.083 0.000 1.135 344 G CA 0.957 46.113 45.100 0.094 0.000 0.767 344 G HN 0.362 nan 8.290 nan 0.000 0.550 345 D N 0.407 120.849 120.400 0.070 0.000 2.144 345 D HA -0.019 4.626 4.640 0.008 0.000 0.200 345 D C 2.701 179.049 176.300 0.081 0.000 0.978 345 D CA 0.532 54.569 54.000 0.062 0.000 0.833 345 D CB -0.151 40.678 40.800 0.049 0.000 0.961 345 D HN 0.257 nan 8.370 nan 0.000 0.470 346 R N 0.504 121.055 120.500 0.086 0.000 2.090 346 R HA -0.020 4.325 4.340 0.008 0.000 0.228 346 R C 2.139 178.576 176.300 0.227 0.000 1.110 346 R CA 0.803 56.991 56.100 0.146 0.000 0.973 346 R CB -0.028 30.348 30.300 0.127 0.000 0.869 346 R HN 0.289 nan 8.270 nan 0.000 0.440 347 E N 0.267 120.612 120.200 0.242 0.000 2.072 347 E HA -0.170 4.185 4.350 0.008 0.000 0.191 347 E C 2.074 178.751 176.600 0.127 0.000 0.985 347 E CA 0.768 57.305 56.400 0.229 0.000 0.801 347 E CB -0.013 29.815 29.700 0.214 0.000 0.750 347 E HN 0.191 nan 8.360 nan 0.000 0.452 348 R N 0.952 121.515 120.500 0.105 0.000 2.081 348 R HA -0.158 4.187 4.340 0.008 0.000 0.235 348 R C 1.998 178.340 176.300 0.069 0.000 1.131 348 R CA 1.226 57.373 56.100 0.078 0.000 0.960 348 R CB 0.084 30.431 30.300 0.079 0.000 0.856 348 R HN 0.067 nan 8.270 nan 0.000 0.436 349 E N 0.398 120.644 120.200 0.077 0.000 2.153 349 E HA -0.185 4.170 4.350 0.008 0.000 0.194 349 E C 1.819 178.453 176.600 0.057 0.000 0.988 349 E CA 1.144 57.582 56.400 0.064 0.000 0.811 349 E CB -0.028 29.714 29.700 0.071 0.000 0.746 349 E HN 0.379 nan 8.360 nan 0.000 0.466 350 R N -0.780 119.759 120.500 0.066 0.000 2.310 350 R HA 0.092 4.436 4.340 0.008 0.000 0.202 350 R C 1.193 177.508 176.300 0.025 0.000 0.933 350 R CA 0.536 56.661 56.100 0.042 0.000 1.054 350 R CB 0.365 30.688 30.300 0.039 0.000 0.985 350 R HN 0.200 nan 8.270 nan 0.000 0.489 351 G N 1.087 109.906 108.800 0.031 0.000 2.143 351 G HA2 -0.303 3.662 3.960 0.008 0.000 0.249 351 G HA3 -0.303 3.662 3.960 0.008 0.000 0.249 351 G C 0.141 175.051 174.900 0.018 0.000 0.981 351 G CA 0.104 45.216 45.100 0.021 0.000 0.665 351 G HN 0.160 nan 8.290 nan 0.000 0.528 352 M N -0.090 119.525 119.600 0.026 0.000 2.283 352 M HA 0.512 4.997 4.480 0.008 0.000 0.314 352 M C 0.586 176.905 176.300 0.032 0.000 1.153 352 M CA -0.574 54.739 55.300 0.021 0.000 1.084 352 M CB 0.721 33.333 32.600 0.020 0.000 1.468 352 M HN 0.186 nan 8.290 nan 0.000 0.474 353 E N 1.324 121.538 120.200 0.023 0.000 2.344 353 E HA 0.209 4.564 4.350 0.008 0.000 0.270 353 E C -1.201 175.422 176.600 0.039 0.000 1.021 353 E CA -0.029 56.386 56.400 0.025 0.000 0.887 353 E CB 0.431 30.139 29.700 0.014 0.000 0.997 353 E HN 0.379 nan 8.360 nan 0.000 0.429 354 I N 3.662 124.256 120.570 0.041 0.000 2.496 354 I HA 0.028 4.203 4.170 0.008 0.000 0.285 354 I C 0.450 176.584 176.117 0.027 0.000 1.080 354 I CA -0.109 61.221 61.300 0.049 0.000 1.404 354 I CB 1.096 39.127 38.000 0.052 0.000 1.403 354 I HN 0.463 nan 8.210 nan 0.000 0.539 355 S N 7.142 122.855 115.700 0.022 0.000 2.584 355 S HA 0.161 4.636 4.470 0.008 0.000 0.270 355 S C -2.164 172.398 174.600 -0.064 0.000 1.346 355 S CA -0.829 57.356 58.200 -0.026 0.000 1.018 355 S CB 0.091 63.265 63.200 -0.044 0.000 0.899 355 S HN 0.409 nan 8.310 nan 0.000 0.542 356 P HA 0.099 nan 4.420 nan 0.000 0.265 356 P C 0.323 177.519 177.300 -0.173 0.000 1.193 356 P CA 0.477 63.517 63.100 -0.099 0.000 0.765 356 P CB 0.036 31.675 31.700 -0.102 0.000 0.823 357 M N -0.466 119.092 119.600 -0.070 0.000 2.931 357 M HA -0.260 4.225 4.480 0.008 0.000 0.190 357 M C 0.269 176.625 176.300 0.093 0.000 0.626 357 M CA 0.801 56.093 55.300 -0.013 0.000 0.722 357 M CB -2.708 29.811 32.600 -0.135 0.000 2.597 357 M HN 0.335 nan 8.290 nan 0.000 0.299 358 C N 0.069 119.407 119.300 0.062 0.000 2.906 358 C HA 0.184 4.649 4.460 0.008 0.000 0.274 358 C C 0.952 176.102 174.990 0.266 0.000 1.257 358 C CA -0.151 58.985 59.018 0.196 0.000 1.695 358 C CB -0.440 27.323 27.740 0.038 0.000 1.958 358 C HN 0.432 nan 8.230 nan 0.000 0.619 359 D N 1.717 122.212 120.400 0.159 0.000 2.411 359 D HA 0.083 4.728 4.640 0.008 0.000 0.225 359 D C 1.347 177.515 176.300 -0.220 0.000 1.156 359 D CA -0.016 53.987 54.000 0.005 0.000 0.874 359 D CB 0.635 41.450 40.800 0.026 0.000 1.034 359 D HN 0.489 nan 8.370 nan 0.000 0.502 360 K N 3.099 123.127 120.400 -0.620 0.000 2.360 360 K HA -0.153 4.172 4.320 0.008 0.000 0.201 360 K C 0.561 176.740 176.600 -0.702 0.000 1.046 360 K CA 0.995 56.565 56.287 -1.196 0.000 0.945 360 K CB -0.029 31.718 32.500 -1.253 0.000 0.750 360 K HN 0.421 nan 8.250 nan 0.000 0.464 361 H N 0.467 119.397 119.070 -0.233 0.000 2.563 361 H HA 0.178 4.739 4.556 0.008 0.000 0.264 361 H C 0.126 175.404 175.328 -0.084 0.000 0.957 361 H CA 0.284 56.252 56.048 -0.132 0.000 1.173 361 H CB 0.429 30.138 29.762 -0.087 0.000 1.420 361 H HN 0.281 nan 8.280 nan 0.000 0.551 362 N N 0.456 119.160 118.700 0.007 0.000 2.628 362 N HA 0.302 5.047 4.740 0.008 0.000 0.299 362 N C -0.784 174.745 175.510 0.032 0.000 1.834 362 N CA 0.017 53.083 53.050 0.027 0.000 0.871 362 N CB 1.463 39.974 38.487 0.039 0.000 1.377 362 N HN 0.093 nan 8.380 nan 0.000 0.493 363 A N 0.094 122.930 122.820 0.027 0.000 2.356 363 A HA 0.737 5.062 4.320 0.008 0.000 0.323 363 A C -0.239 177.414 177.584 0.115 0.000 1.119 363 A CA -0.625 51.481 52.037 0.115 0.000 0.790 363 A CB 1.515 20.673 19.000 0.263 0.000 1.273 363 A HN 0.025 nan 8.150 nan 0.000 0.452 364 S N 1.814 117.589 115.700 0.126 0.000 2.664 364 S HA 0.352 4.826 4.470 0.008 0.000 0.262 364 S C 0.726 175.399 174.600 0.121 0.000 1.229 364 S CA -0.520 57.746 58.200 0.110 0.000 1.151 364 S CB 0.438 63.688 63.200 0.082 0.000 1.054 364 S HN 0.675 nan 8.310 nan 0.000 0.483 365 V N 4.927 124.927 119.914 0.142 0.000 2.332 365 V HA -0.145 3.980 4.120 0.008 0.000 0.248 365 V C 2.237 178.367 176.094 0.060 0.000 1.055 365 V CA 2.209 64.573 62.300 0.106 0.000 1.038 365 V CB -0.672 31.226 31.823 0.125 0.000 0.651 365 V HN 0.738 nan 8.190 nan 0.000 0.450 366 E N 0.081 120.354 120.200 0.122 0.000 2.051 366 E HA -0.168 4.187 4.350 0.008 0.000 0.192 366 E C 2.266 178.922 176.600 0.092 0.000 0.991 366 E CA 1.089 57.589 56.400 0.167 0.000 0.799 366 E CB -0.279 29.544 29.700 0.205 0.000 0.748 366 E HN 0.500 nan 8.360 nan 0.000 0.449 367 K N 0.232 120.686 120.400 0.089 0.000 2.097 367 K HA -0.015 4.310 4.320 0.008 0.000 0.206 367 K C 2.276 178.933 176.600 0.095 0.000 1.049 367 K CA 1.170 57.511 56.287 0.090 0.000 0.933 367 K CB -0.087 32.463 32.500 0.083 0.000 0.717 367 K HN -0.009 nan 8.250 nan 0.000 0.442 368 S N 1.016 116.763 115.700 0.078 0.000 2.383 368 S HA -0.105 4.370 4.470 0.008 0.000 0.227 368 S C 1.853 176.517 174.600 0.107 0.000 1.026 368 S CA 0.984 59.237 58.200 0.089 0.000 0.981 368 S CB -0.024 63.218 63.200 0.070 0.000 0.818 368 S HN 0.255 nan 8.310 nan 0.000 0.472 369 Q N 0.736 120.540 119.800 0.007 0.000 2.083 369 Q HA 0.048 4.393 4.340 0.008 0.000 0.198 369 Q C 2.446 178.524 176.000 0.131 0.000 0.969 369 Q CA 0.901 56.701 55.803 -0.005 0.000 0.838 369 Q CB -0.859 27.560 28.738 -0.532 0.000 0.900 369 Q HN 0.416 nan 8.270 nan 0.000 0.436 370 V N 0.479 120.457 119.914 0.107 0.000 2.343 370 V HA -0.191 3.934 4.120 0.008 0.000 0.247 370 V C 2.274 178.463 176.094 0.160 0.000 1.051 370 V CA 1.957 64.343 62.300 0.143 0.000 1.036 370 V CB -1.164 30.736 31.823 0.129 0.000 0.654 370 V HN 0.435 nan 8.190 nan 0.000 0.451 371 G N -0.947 107.980 108.800 0.211 0.000 2.402 371 G HA2 -0.295 3.670 3.960 0.008 0.000 0.216 371 G HA3 -0.295 3.670 3.960 0.008 0.000 0.216 371 G C 1.542 176.678 174.900 0.394 0.000 1.162 371 G CA 0.891 46.190 45.100 0.332 0.000 0.777 371 G HN 0.462 nan 8.290 nan 0.000 0.539 372 F N 1.465 121.516 119.950 0.167 0.000 2.134 372 F HA 0.032 4.564 4.527 0.007 0.000 0.299 372 F C 2.412 178.299 175.800 0.144 0.000 1.097 372 F CA 0.895 58.981 58.000 0.144 0.000 1.264 372 F CB -0.196 38.866 39.000 0.103 0.000 1.001 372 F HN 0.106 nan 8.300 nan 0.000 0.479 373 I N -0.072 120.531 120.570 0.055 0.000 2.202 373 I HA -0.270 3.905 4.170 0.008 0.000 0.242 373 I C 2.028 178.143 176.117 -0.003 0.000 1.091 373 I CA 1.471 62.755 61.300 -0.027 0.000 1.368 373 I CB -0.577 37.474 38.000 0.085 0.000 1.058 373 I HN 0.009 nan 8.210 nan 0.000 0.410 374 D N 0.155 120.547 120.400 -0.013 0.000 2.117 374 D HA -0.189 4.456 4.640 0.008 0.000 0.197 374 D C 1.995 178.180 176.300 -0.193 0.000 0.987 374 D CA 1.755 55.661 54.000 -0.156 0.000 0.829 374 D CB -0.223 40.393 40.800 -0.306 0.000 0.961 374 D HN 0.404 nan 8.370 nan 0.000 0.460 375 Y N -0.712 119.608 120.300 0.034 0.000 2.476 375 Y HA 0.099 4.654 4.550 0.008 0.000 0.283 375 Y C 1.950 177.868 175.900 0.031 0.000 1.109 375 Y CA 0.129 58.258 58.100 0.049 0.000 1.246 375 Y CB 0.637 39.136 38.460 0.064 0.000 1.068 375 Y HN -0.067 nan 8.280 nan 0.000 0.552 376 I N -2.464 118.131 120.570 0.041 0.000 3.650 376 I HA -0.021 4.154 4.170 0.008 0.000 0.261 376 I C 1.888 177.916 176.117 -0.149 0.000 1.154 376 I CA 0.528 61.751 61.300 -0.129 0.000 1.418 376 I CB -0.859 36.906 38.000 -0.393 0.000 1.539 376 I HN -0.132 nan 8.210 nan 0.000 0.449 377 V N 1.446 121.158 119.914 -0.336 0.000 2.307 377 V HA -0.227 3.898 4.120 0.008 0.000 0.245 377 V C 2.556 178.725 176.094 0.126 0.000 1.045 377 V CA 1.955 64.167 62.300 -0.147 0.000 1.024 377 V CB -0.977 30.671 31.823 -0.293 0.000 0.651 377 V HN 0.460 nan 8.190 nan 0.000 0.449 378 H N 0.890 119.973 119.070 0.022 0.000 2.326 378 H HA -0.065 4.495 4.556 0.008 0.000 0.301 378 H C -0.028 175.368 175.328 0.114 0.000 1.081 378 H CA 1.979 58.078 56.048 0.085 0.000 1.334 378 H CB -0.896 28.884 29.762 0.031 0.000 1.385 378 H HN 0.316 nan 8.280 nan 0.000 0.504 379 P HA -0.158 nan 4.420 nan 0.000 0.216 379 P C 1.919 179.282 177.300 0.105 0.000 1.153 379 P CA 0.930 64.125 63.100 0.158 0.000 0.858 379 P CB -0.148 31.656 31.700 0.174 0.000 0.789 380 L N -1.886 119.411 121.223 0.123 0.000 2.005 380 L HA -0.035 4.310 4.340 0.008 0.000 0.207 380 L C 2.100 178.950 176.870 -0.033 0.000 1.072 380 L CA 1.768 56.638 54.840 0.051 0.000 0.744 380 L CB -1.419 40.669 42.059 0.048 0.000 0.895 380 L HN -0.061 nan 8.230 nan 0.000 0.433 381 W N 0.310 121.590 121.300 -0.034 0.000 2.436 381 W HA -0.102 4.564 4.660 0.010 0.000 0.284 381 W C 2.649 179.136 176.519 -0.054 0.000 1.225 381 W CA 1.392 58.714 57.345 -0.038 0.000 1.271 381 W CB -0.031 29.361 29.460 -0.114 0.000 1.114 381 W HN 0.320 nan 8.180 nan 0.000 0.559 382 E N -0.493 119.718 120.200 0.019 0.000 2.106 382 E HA -0.175 4.180 4.350 0.008 0.000 0.192 382 E C 1.779 178.403 176.600 0.041 0.000 0.984 382 E CA 1.799 58.172 56.400 -0.044 0.000 0.806 382 E CB -0.076 29.535 29.700 -0.149 0.000 0.750 382 E HN 0.079 nan 8.360 nan 0.000 0.458 383 T N 0.648 115.230 114.554 0.047 0.000 2.812 383 T HA -0.154 4.201 4.350 0.008 0.000 0.264 383 T C 1.232 175.953 174.700 0.036 0.000 1.042 383 T CA 0.987 63.107 62.100 0.033 0.000 1.140 383 T CB -0.443 68.442 68.868 0.028 0.000 0.870 383 T HN 0.426 nan 8.240 nan 0.000 0.445 384 W N 2.210 123.438 121.300 -0.119 0.000 2.358 384 W HA -0.137 4.527 4.660 0.006 0.000 0.303 384 W C 2.490 178.978 176.519 -0.052 0.000 1.208 384 W CA 1.313 58.568 57.345 -0.150 0.000 1.274 384 W CB -0.509 28.732 29.460 -0.364 0.000 1.138 384 W HN 0.299 nan 8.180 nan 0.000 0.515 385 A N 0.707 123.611 122.820 0.140 0.000 1.940 385 A HA -0.258 4.067 4.320 0.008 0.000 0.219 385 A C 1.648 179.233 177.584 0.003 0.000 1.176 385 A CA 2.234 54.319 52.037 0.079 0.000 0.631 385 A CB -1.030 18.051 19.000 0.135 0.000 0.814 385 A HN 0.250 nan 8.150 nan 0.000 0.446 386 D N -0.653 119.745 120.400 -0.002 0.000 2.144 386 D HA -0.097 4.548 4.640 0.008 0.000 0.200 386 D C 1.826 178.068 176.300 -0.096 0.000 0.978 386 D CA 1.067 55.059 54.000 -0.013 0.000 0.833 386 D CB -0.369 40.410 40.800 -0.034 0.000 0.961 386 D HN 0.352 nan 8.370 nan 0.000 0.470 387 L N 0.684 121.776 121.223 -0.218 0.000 2.046 387 L HA -0.123 4.222 4.340 0.008 0.000 0.208 387 L C 1.823 178.496 176.870 -0.328 0.000 1.077 387 L CA 1.329 55.980 54.840 -0.314 0.000 0.747 387 L CB -0.100 41.658 42.059 -0.502 0.000 0.896 387 L HN 0.068 nan 8.230 nan 0.000 0.432 388 V N -3.411 116.269 119.914 -0.391 0.000 3.271 388 V HA 0.181 4.306 4.120 0.008 0.000 0.327 388 V C 0.998 177.015 176.094 -0.128 0.000 1.389 388 V CA -0.670 61.456 62.300 -0.290 0.000 1.156 388 V CB -1.409 30.184 31.823 -0.385 0.000 1.103 388 V HN 0.362 nan 8.190 nan 0.000 0.453 389 H N 4.180 123.157 119.070 -0.155 0.000 3.140 389 H HA 0.105 4.667 4.556 0.010 0.000 0.316 389 H C -1.771 173.511 175.328 -0.076 0.000 0.986 389 H CA 0.274 56.266 56.048 -0.094 0.000 1.397 389 H CB 1.791 31.506 29.762 -0.078 0.000 1.377 389 H HN 0.383 nan 8.280 nan 0.000 0.585 390 P HA 0.120 nan 4.420 nan 0.000 0.266 390 P C 0.150 177.270 177.300 -0.300 0.000 1.561 390 P CA -0.257 62.438 63.100 -0.674 0.000 1.089 390 P CB 0.421 31.731 31.700 -0.650 0.000 1.534 391 D N 1.637 121.931 120.400 -0.176 0.000 2.158 391 D HA -0.141 4.504 4.640 0.008 0.000 0.197 391 D C 1.633 177.877 176.300 -0.093 0.000 0.995 391 D CA 1.581 55.517 54.000 -0.107 0.000 0.846 391 D CB -0.420 40.342 40.800 -0.064 0.000 0.941 391 D HN 0.256 nan 8.370 nan 0.000 0.456 392 A N 0.101 122.878 122.820 -0.072 0.000 2.379 392 A HA 0.074 4.399 4.320 0.008 0.000 0.236 392 A C 1.787 179.324 177.584 -0.078 0.000 1.272 392 A CA -0.013 52.004 52.037 -0.034 0.000 0.886 392 A CB 0.052 19.156 19.000 0.173 0.000 0.962 392 A HN -0.031 nan 8.150 nan 0.000 0.504 393 Q N 0.958 120.689 119.800 -0.114 0.000 2.084 393 Q HA -0.186 4.159 4.340 0.008 0.000 0.202 393 Q C 1.003 176.949 176.000 -0.089 0.000 0.978 393 Q CA 2.282 58.027 55.803 -0.098 0.000 0.844 393 Q CB -0.179 28.484 28.738 -0.124 0.000 0.898 393 Q HN 0.587 nan 8.270 nan 0.000 0.426 394 D N -0.478 119.856 120.400 -0.109 0.000 2.144 394 D HA -0.113 4.532 4.640 0.008 0.000 0.199 394 D C 1.804 178.015 176.300 -0.148 0.000 0.984 394 D CA 1.029 54.968 54.000 -0.101 0.000 0.834 394 D CB -0.092 40.655 40.800 -0.090 0.000 0.955 394 D HN 0.373 nan 8.370 nan 0.000 0.465 395 I N 0.202 120.613 120.570 -0.264 0.000 2.202 395 I HA -0.217 3.958 4.170 0.008 0.000 0.242 395 I C 2.283 178.220 176.117 -0.299 0.000 1.091 395 I CA 0.442 61.488 61.300 -0.422 0.000 1.368 395 I CB -0.059 37.470 38.000 -0.785 0.000 1.058 395 I HN -0.009 nan 8.210 nan 0.000 0.410 396 L N 0.765 121.880 121.223 -0.180 0.000 2.083 396 L HA -0.220 4.125 4.340 0.008 0.000 0.209 396 L C 1.890 178.740 176.870 -0.033 0.000 1.083 396 L CA 1.969 56.754 54.840 -0.092 0.000 0.752 396 L CB -0.714 41.336 42.059 -0.016 0.000 0.899 396 L HN 0.166 nan 8.230 nan 0.000 0.433 397 D N -1.273 119.109 120.400 -0.029 0.000 2.144 397 D HA -0.147 4.498 4.640 0.008 0.000 0.199 397 D C 2.057 178.365 176.300 0.013 0.000 0.984 397 D CA 1.716 55.721 54.000 0.008 0.000 0.834 397 D CB -0.160 40.640 40.800 -0.000 0.000 0.955 397 D HN 0.348 nan 8.370 nan 0.000 0.465 398 T N 1.222 115.764 114.554 -0.020 0.000 2.737 398 T HA -0.123 4.232 4.350 0.008 0.000 0.265 398 T C 1.909 176.613 174.700 0.008 0.000 1.038 398 T CA 0.474 62.575 62.100 0.002 0.000 1.144 398 T CB -0.326 68.544 68.868 0.003 0.000 0.866 398 T HN 0.037 nan 8.240 nan 0.000 0.434 399 L N 1.574 122.766 121.223 -0.051 0.000 2.012 399 L HA -0.102 4.243 4.340 0.008 0.000 0.210 399 L C 2.230 179.150 176.870 0.084 0.000 1.073 399 L CA 1.859 56.674 54.840 -0.042 0.000 0.748 399 L CB -0.688 41.301 42.059 -0.115 0.000 0.891 399 L HN 0.274 nan 8.230 nan 0.000 0.431 400 E N -0.767 119.499 120.200 0.111 0.000 2.106 400 E HA -0.203 4.152 4.350 0.008 0.000 0.192 400 E C 1.782 178.458 176.600 0.127 0.000 0.984 400 E CA 1.195 57.674 56.400 0.132 0.000 0.806 400 E CB -0.131 29.648 29.700 0.131 0.000 0.750 400 E HN 0.558 nan 8.360 nan 0.000 0.458 401 D N 0.500 120.970 120.400 0.117 0.000 2.144 401 D HA -0.111 4.534 4.640 0.008 0.000 0.200 401 D C 1.598 178.027 176.300 0.216 0.000 0.978 401 D CA 0.741 54.824 54.000 0.138 0.000 0.833 401 D CB -0.263 40.598 40.800 0.101 0.000 0.961 401 D HN 0.075 nan 8.370 nan 0.000 0.470 402 N N 0.559 119.397 118.700 0.231 0.000 2.188 402 N HA -0.114 4.631 4.740 0.008 0.000 0.184 402 N C 1.757 177.578 175.510 0.518 0.000 1.018 402 N CA 0.393 53.675 53.050 0.387 0.000 0.858 402 N CB -0.163 38.566 38.487 0.404 0.000 0.989 402 N HN 0.130 nan 8.380 nan 0.000 0.426 403 R N 1.558 122.271 120.500 0.355 0.000 2.073 403 R HA -0.122 4.223 4.340 0.008 0.000 0.234 403 R C 1.713 178.183 176.300 0.283 0.000 1.134 403 R CA 1.359 57.647 56.100 0.314 0.000 0.952 403 R CB -0.291 30.112 30.300 0.172 0.000 0.850 403 R HN 0.147 nan 8.270 nan 0.000 0.433 404 E N -0.301 120.034 120.200 0.224 0.000 2.110 404 E HA -0.200 4.155 4.350 0.008 0.000 0.193 404 E C 1.747 178.464 176.600 0.196 0.000 0.988 404 E CA 1.649 58.151 56.400 0.169 0.000 0.804 404 E CB -0.654 29.128 29.700 0.136 0.000 0.745 404 E HN 0.429 nan 8.360 nan 0.000 0.458 405 W N -0.334 121.020 121.300 0.091 0.000 2.355 405 W HA -0.219 4.448 4.660 0.011 0.000 0.309 405 W C 1.736 178.259 176.519 0.005 0.000 1.206 405 W CA 1.944 59.302 57.345 0.022 0.000 1.284 405 W CB -0.647 28.800 29.460 -0.022 0.000 1.145 405 W HN 0.130 nan 8.180 nan 0.000 0.502 406 Y N 0.565 121.032 120.300 0.278 0.000 2.224 406 Y HA -0.289 4.266 4.550 0.008 0.000 0.289 406 Y C 2.697 178.555 175.900 -0.071 0.000 1.146 406 Y CA 2.373 60.517 58.100 0.072 0.000 1.182 406 Y CB -1.128 37.487 38.460 0.258 0.000 0.983 406 Y HN 0.074 nan 8.280 nan 0.000 0.524 407 Q N 0.217 120.107 119.800 0.151 0.000 2.124 407 Q HA -0.170 4.175 4.340 0.008 0.000 0.202 407 Q C 2.350 178.327 176.000 -0.037 0.000 0.977 407 Q CA 2.064 57.904 55.803 0.063 0.000 0.850 407 Q CB -0.382 28.398 28.738 0.070 0.000 0.901 407 Q HN 0.434 nan 8.270 nan 0.000 0.429 408 S N -1.282 114.350 115.700 -0.113 0.000 2.442 408 S HA -0.139 4.335 4.470 0.008 0.000 0.236 408 S C 1.847 176.304 174.600 -0.239 0.000 1.007 408 S CA 1.330 59.428 58.200 -0.171 0.000 0.965 408 S CB -0.838 62.242 63.200 -0.200 0.000 0.773 408 S HN 0.592 nan 8.310 nan 0.000 0.504 409 T N -0.611 113.745 114.554 -0.329 0.000 3.088 409 T HA 0.295 4.650 4.350 0.008 0.000 0.259 409 T C 1.638 176.254 174.700 -0.141 0.000 1.122 409 T CA 0.273 62.188 62.100 -0.308 0.000 1.095 409 T CB -0.610 67.980 68.868 -0.462 0.000 0.930 409 T HN 0.479 nan 8.240 nan 0.000 0.508 410 I N 1.387 121.909 120.570 -0.081 0.000 2.235 410 I HA 0.108 4.283 4.170 0.008 0.000 0.241 410 I C -0.776 175.325 176.117 -0.027 0.000 1.085 410 I CA -0.094 61.190 61.300 -0.026 0.000 1.378 410 I CB -1.590 36.415 38.000 0.008 0.000 1.076 410 I HN 0.288 nan 8.210 nan 0.000 0.415 411 P HA 0.000 nan 4.420 nan 0.000 0.216 411 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 411 P CB 0.000 31.685 31.700 -0.025 0.000 0.726