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 2vt4_1_C DATA FIRST_RESID 39 DATA SEQUENCE QWEAGMSLLM ALVVLLIVAG NVLVIAAIGS TQRLQTLTNL FITSLACADL DATA SEQUENCE VVGLLVVPFG ATLVVRGTWL WGSFLcELWT SLDVLCVTAS IETLCVIAID DATA SEQUENCE RYLAITSPFR YQSLMTRARA KVIICTVWAI SALVSFLPIM MHWWRDEDPQ DATA SEQUENCE ALKcYQDPGc cDFVTNRAYA IASSIISFYI PLLIMIFVAL RVYREAKEQI DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXREHKA DATA SEQUENCE LKTLGIIMGV FTLCWLPFFL VNIVNVFNRD LVPDWLFVAF NWLGYANSAM DATA SEQUENCE NPIIYCRS 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 39 Q HA 0.000 nan 4.340 nan 0.000 0.214 39 Q C 0.000 176.070 176.000 0.117 0.000 1.003 39 Q CA 0.000 55.853 55.803 0.083 0.000 1.022 39 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 40 W N 4.274 125.558 121.300 -0.027 0.000 2.465 40 W HA -0.096 4.564 4.660 -0.000 0.000 0.268 40 W C 1.482 177.982 176.519 -0.032 0.000 1.242 40 W CA 1.886 59.212 57.345 -0.031 0.000 1.248 40 W CB 0.453 29.892 29.460 -0.034 0.000 1.118 40 W HN 0.833 nan 8.180 nan 0.000 0.587 41 E N 0.397 120.609 120.200 0.019 0.000 2.153 41 E HA -0.226 4.123 4.350 -0.000 0.000 0.194 41 E C 2.108 178.559 176.600 -0.247 0.000 0.988 41 E CA 1.486 57.775 56.400 -0.185 0.000 0.811 41 E CB -0.274 29.430 29.700 0.005 0.000 0.746 41 E HN 0.311 nan 8.360 nan 0.000 0.466 42 A N 0.495 123.220 122.820 -0.160 0.000 1.930 42 A HA 0.061 4.380 4.320 -0.000 0.000 0.215 42 A C 2.342 179.823 177.584 -0.172 0.000 1.176 42 A CA 1.160 53.118 52.037 -0.131 0.000 0.632 42 A CB -0.637 18.321 19.000 -0.070 0.000 0.819 42 A HN 0.410 nan 8.150 nan 0.000 0.445 43 G N -1.136 107.530 108.800 -0.223 0.000 2.464 43 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.217 43 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.217 43 G C 1.423 176.142 174.900 -0.301 0.000 1.138 43 G CA 1.199 46.167 45.100 -0.220 0.000 0.793 43 G HN 0.362 nan 8.290 nan 0.000 0.539 44 M N 1.310 120.619 119.600 -0.486 0.000 2.156 44 M HA 0.091 4.571 4.480 -0.000 0.000 0.264 44 M C 2.506 178.619 176.300 -0.311 0.000 1.067 44 M CA 1.066 56.054 55.300 -0.519 0.000 1.131 44 M CB -0.123 31.942 32.600 -0.892 0.000 1.368 44 M HN 0.111 nan 8.290 nan 0.000 0.416 45 S N -0.100 115.448 115.700 -0.254 0.000 2.515 45 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 45 S C 1.621 176.152 174.600 -0.116 0.000 0.987 45 S CA 0.590 58.699 58.200 -0.153 0.000 0.936 45 S CB -0.305 62.822 63.200 -0.122 0.000 0.766 45 S HN 0.376 nan 8.310 nan 0.000 0.528 46 L N 0.988 122.133 121.223 -0.131 0.000 2.130 46 L HA 0.237 4.577 4.340 -0.000 0.000 0.200 46 L C 1.954 178.776 176.870 -0.081 0.000 1.075 46 L CA 1.186 55.970 54.840 -0.093 0.000 0.768 46 L CB -0.294 41.712 42.059 -0.089 0.000 0.933 46 L HN 0.236 nan 8.230 nan 0.000 0.451 47 L N -1.347 119.814 121.223 -0.104 0.000 2.083 47 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 47 L C 2.507 179.341 176.870 -0.059 0.000 1.083 47 L CA 1.193 55.984 54.840 -0.081 0.000 0.752 47 L CB -0.409 41.588 42.059 -0.102 0.000 0.899 47 L HN 0.378 nan 8.230 nan 0.000 0.433 48 M N -0.062 119.488 119.600 -0.082 0.000 2.067 48 M HA -0.133 4.346 4.480 -0.000 0.000 0.260 48 M C 2.369 178.674 176.300 0.007 0.000 1.069 48 M CA 2.112 57.395 55.300 -0.028 0.000 1.117 48 M CB -0.674 31.898 32.600 -0.048 0.000 1.334 48 M HN 0.200 nan 8.290 nan 0.000 0.407 49 A N -0.889 121.918 122.820 -0.021 0.000 2.024 49 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 49 A C 2.183 179.766 177.584 -0.002 0.000 1.164 49 A CA 1.534 53.563 52.037 -0.014 0.000 0.643 49 A CB -0.975 18.007 19.000 -0.030 0.000 0.806 49 A HN 0.500 nan 8.150 nan 0.000 0.451 50 L N -0.012 121.208 121.223 -0.005 0.000 2.068 50 L HA -0.086 4.254 4.340 -0.000 0.000 0.204 50 L C 2.655 179.539 176.870 0.023 0.000 1.076 50 L CA 1.792 56.633 54.840 0.003 0.000 0.753 50 L CB -0.288 41.767 42.059 -0.007 0.000 0.910 50 L HN 0.360 nan 8.230 nan 0.000 0.439 51 V N -3.861 116.078 119.914 0.041 0.000 2.295 51 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 51 V C 2.217 178.351 176.094 0.067 0.000 1.049 51 V CA 1.851 64.192 62.300 0.070 0.000 1.024 51 V CB -1.297 30.601 31.823 0.124 0.000 0.648 51 V HN 0.202 nan 8.190 nan 0.000 0.447 52 V N 0.477 120.429 119.914 0.064 0.000 2.380 52 V HA -0.263 3.856 4.120 -0.000 0.000 0.251 52 V C 2.611 178.726 176.094 0.035 0.000 1.063 52 V CA 2.587 64.916 62.300 0.049 0.000 1.055 52 V CB -0.816 31.028 31.823 0.036 0.000 0.657 52 V HN 0.640 nan 8.190 nan 0.000 0.455 53 L N -0.836 120.404 121.223 0.028 0.000 2.027 53 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 53 L C 2.173 179.060 176.870 0.028 0.000 1.074 53 L CA 1.716 56.569 54.840 0.022 0.000 0.745 53 L CB -0.498 41.569 42.059 0.014 0.000 0.898 53 L HN 0.162 nan 8.230 nan 0.000 0.433 54 L N -0.590 120.652 121.223 0.032 0.000 1.951 54 L HA -0.323 4.017 4.340 -0.000 0.000 0.222 54 L C 2.575 179.470 176.870 0.042 0.000 1.078 54 L CA 2.317 57.178 54.840 0.036 0.000 0.778 54 L CB -0.580 41.502 42.059 0.038 0.000 0.893 54 L HN 0.300 nan 8.230 nan 0.000 0.436 55 I N -0.966 119.634 120.570 0.049 0.000 2.145 55 I HA -0.356 3.813 4.170 -0.000 0.000 0.244 55 I C 2.401 178.549 176.117 0.053 0.000 1.075 55 I CA 1.527 62.860 61.300 0.055 0.000 1.332 55 I CB -0.454 37.582 38.000 0.060 0.000 1.033 55 I HN 0.116 nan 8.210 nan 0.000 0.410 56 V N 0.690 120.630 119.914 0.044 0.000 2.323 56 V HA -0.211 3.909 4.120 -0.000 0.000 0.244 56 V C 2.657 178.774 176.094 0.039 0.000 1.041 56 V CA 1.858 64.182 62.300 0.039 0.000 1.025 56 V CB -0.885 30.955 31.823 0.028 0.000 0.656 56 V HN 0.489 nan 8.190 nan 0.000 0.451 57 A N 0.635 123.476 122.820 0.035 0.000 1.877 57 A HA -0.075 4.244 4.320 -0.000 0.000 0.216 57 A C 2.428 180.039 177.584 0.045 0.000 1.186 57 A CA 1.941 53.999 52.037 0.034 0.000 0.620 57 A CB -1.330 17.687 19.000 0.029 0.000 0.822 57 A HN 0.511 nan 8.150 nan 0.000 0.443 58 G N -0.364 108.466 108.800 0.051 0.000 2.440 58 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 58 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 58 G C 1.423 176.374 174.900 0.086 0.000 1.154 58 G CA 1.043 46.181 45.100 0.065 0.000 0.767 58 G HN 0.555 nan 8.290 nan 0.000 0.552 59 N N -0.076 118.673 118.700 0.082 0.000 2.424 59 N HA 0.002 4.742 4.740 -0.000 0.000 0.178 59 N C 2.124 177.682 175.510 0.081 0.000 1.060 59 N CA 0.353 53.463 53.050 0.100 0.000 0.901 59 N CB 0.463 39.009 38.487 0.099 0.000 0.979 59 N HN 0.182 nan 8.380 nan 0.000 0.451 60 V N 1.093 121.043 119.914 0.060 0.000 2.591 60 V HA -0.098 4.022 4.120 -0.000 0.000 0.249 60 V C 2.243 178.363 176.094 0.043 0.000 1.053 60 V CA 0.682 63.008 62.300 0.044 0.000 1.068 60 V CB -0.151 31.690 31.823 0.031 0.000 0.689 60 V HN 0.128 nan 8.190 nan 0.000 0.462 61 L N -0.311 120.944 121.223 0.052 0.000 2.017 61 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 61 L C 2.372 179.276 176.870 0.057 0.000 1.073 61 L CA 1.802 56.673 54.840 0.051 0.000 0.745 61 L CB -0.511 41.584 42.059 0.060 0.000 0.894 61 L HN 0.124 nan 8.230 nan 0.000 0.432 62 V N -0.322 119.643 119.914 0.086 0.000 2.220 62 V HA -0.344 3.775 4.120 -0.000 0.000 0.246 62 V C 2.407 178.525 176.094 0.040 0.000 1.049 62 V CA 2.333 64.683 62.300 0.084 0.000 1.003 62 V CB -0.490 31.432 31.823 0.165 0.000 0.634 62 V HN 0.359 nan 8.190 nan 0.000 0.444 63 I N 0.284 120.883 120.570 0.047 0.000 2.248 63 I HA -0.288 3.881 4.170 -0.000 0.000 0.248 63 I C 2.531 178.653 176.117 0.009 0.000 1.107 63 I CA 1.627 62.943 61.300 0.026 0.000 1.373 63 I CB -0.476 37.541 38.000 0.028 0.000 1.055 63 I HN 0.315 nan 8.210 nan 0.000 0.418 64 A N 0.272 123.100 122.820 0.014 0.000 1.898 64 A HA -0.014 4.305 4.320 -0.000 0.000 0.214 64 A C 2.531 180.115 177.584 0.000 0.000 1.183 64 A CA 1.362 53.403 52.037 0.006 0.000 0.622 64 A CB -0.760 18.246 19.000 0.010 0.000 0.824 64 A HN 0.392 nan 8.150 nan 0.000 0.444 65 A N 0.182 123.004 122.820 0.003 0.000 1.877 65 A HA -0.110 4.209 4.320 -0.000 0.000 0.216 65 A C 2.097 179.670 177.584 -0.019 0.000 1.186 65 A CA 1.610 53.644 52.037 -0.005 0.000 0.620 65 A CB -0.627 18.372 19.000 -0.002 0.000 0.822 65 A HN 0.487 nan 8.150 nan 0.000 0.443 66 I N -0.410 120.144 120.570 -0.027 0.000 2.315 66 I HA -0.169 4.000 4.170 -0.000 0.000 0.248 66 I C 2.604 178.702 176.117 -0.032 0.000 1.117 66 I CA 1.027 62.304 61.300 -0.039 0.000 1.404 66 I CB -0.486 37.484 38.000 -0.050 0.000 1.071 66 I HN 0.406 nan 8.210 nan 0.000 0.419 67 G N -0.255 108.531 108.800 -0.023 0.000 2.443 67 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 67 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 67 G C 1.680 176.568 174.900 -0.020 0.000 1.131 67 G CA 0.751 45.838 45.100 -0.022 0.000 0.775 67 G HN 0.333 nan 8.290 nan 0.000 0.547 68 S N 0.118 115.808 115.700 -0.016 0.000 2.311 68 S HA 0.020 4.490 4.470 -0.000 0.000 0.209 68 S C 1.271 175.862 174.600 -0.016 0.000 1.029 68 S CA 0.846 59.038 58.200 -0.014 0.000 0.968 68 S CB -0.400 62.795 63.200 -0.009 0.000 0.946 68 S HN 0.376 nan 8.310 nan 0.000 0.450 69 T N 2.976 117.520 114.554 -0.017 0.000 2.870 69 T HA 0.175 4.525 4.350 -0.000 0.000 0.300 69 T C 0.726 175.412 174.700 -0.024 0.000 0.989 69 T CA -0.130 61.959 62.100 -0.018 0.000 1.139 69 T CB 0.951 69.808 68.868 -0.018 0.000 0.920 69 T HN 0.315 nan 8.240 nan 0.000 0.537 70 Q N 1.506 121.293 119.800 -0.022 0.000 2.354 70 Q HA 0.081 4.421 4.340 -0.000 0.000 0.203 70 Q C 2.388 178.372 176.000 -0.026 0.000 0.933 70 Q CA 0.099 55.887 55.803 -0.026 0.000 0.901 70 Q CB 0.110 28.833 28.738 -0.024 0.000 1.007 70 Q HN 0.540 nan 8.270 nan 0.000 0.495 71 R N 1.239 121.726 120.500 -0.021 0.000 2.091 71 R HA -0.121 4.218 4.340 -0.000 0.000 0.238 71 R C 1.784 178.069 176.300 -0.025 0.000 1.136 71 R CA 1.196 57.285 56.100 -0.019 0.000 0.959 71 R CB -0.151 30.141 30.300 -0.014 0.000 0.856 71 R HN 0.316 nan 8.270 nan 0.000 0.437 72 L N 0.583 121.788 121.223 -0.030 0.000 2.395 72 L HA -0.021 4.318 4.340 -0.000 0.000 0.218 72 L C 0.720 177.560 176.870 -0.050 0.000 1.130 72 L CA 0.536 55.350 54.840 -0.042 0.000 0.826 72 L CB -0.000 42.032 42.059 -0.045 0.000 0.941 72 L HN 0.282 nan 8.230 nan 0.000 0.451 73 Q N 0.992 120.764 119.800 -0.045 0.000 2.452 73 Q HA 0.078 4.418 4.340 -0.000 0.000 0.230 73 Q C 0.144 176.111 176.000 -0.056 0.000 1.180 73 Q CA -0.113 55.657 55.803 -0.055 0.000 0.914 73 Q CB 0.466 29.174 28.738 -0.050 0.000 1.408 73 Q HN 0.283 nan 8.270 nan 0.000 0.520 74 T N -2.148 112.366 114.554 -0.065 0.000 2.841 74 T HA 0.422 4.771 4.350 -0.000 0.000 0.276 74 T C 1.072 175.711 174.700 -0.103 0.000 1.003 74 T CA -0.834 61.230 62.100 -0.059 0.000 0.995 74 T CB 0.608 69.454 68.868 -0.037 0.000 1.260 74 T HN 0.404 nan 8.240 nan 0.000 0.581 75 L N -0.055 121.109 121.223 -0.098 0.000 2.068 75 L HA -0.009 4.330 4.340 -0.000 0.000 0.204 75 L C 3.134 179.828 176.870 -0.294 0.000 1.076 75 L CA 1.285 55.997 54.840 -0.214 0.000 0.753 75 L CB -1.005 40.991 42.059 -0.105 0.000 0.910 75 L HN 0.810 nan 8.230 nan 0.000 0.439 76 T N -0.010 114.502 114.554 -0.070 0.000 2.685 76 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 76 T C 1.607 176.299 174.700 -0.013 0.000 1.034 76 T CA 1.624 63.750 62.100 0.044 0.000 1.149 76 T CB -0.252 68.655 68.868 0.065 0.000 0.860 76 T HN 0.275 nan 8.240 nan 0.000 0.449 77 N N 0.765 119.417 118.700 -0.079 0.000 2.409 77 N HA 0.136 4.876 4.740 -0.000 0.000 0.179 77 N C 1.754 177.205 175.510 -0.098 0.000 1.032 77 N CA 0.330 53.329 53.050 -0.086 0.000 0.898 77 N CB -0.370 38.059 38.487 -0.097 0.000 0.971 77 N HN 0.361 nan 8.380 nan 0.000 0.441 78 L N -0.470 120.634 121.223 -0.198 0.000 2.046 78 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 78 L C 1.610 178.399 176.870 -0.135 0.000 1.077 78 L CA 1.101 55.798 54.840 -0.239 0.000 0.747 78 L CB -0.380 41.426 42.059 -0.423 0.000 0.896 78 L HN 0.044 nan 8.230 nan 0.000 0.432 79 F N -0.541 119.429 119.950 0.033 0.000 2.234 79 F HA -0.173 4.353 4.527 -0.000 0.000 0.299 79 F C 2.432 178.266 175.800 0.056 0.000 1.087 79 F CA 0.566 58.593 58.000 0.045 0.000 1.340 79 F CB -0.653 38.366 39.000 0.032 0.000 1.031 79 F HN -0.030 nan 8.300 nan 0.000 0.500 80 I N -0.236 120.449 120.570 0.191 0.000 2.286 80 I HA -0.240 3.929 4.170 -0.000 0.000 0.248 80 I C 2.161 178.362 176.117 0.139 0.000 1.115 80 I CA 1.461 62.848 61.300 0.145 0.000 1.392 80 I CB -1.604 36.410 38.000 0.025 0.000 1.065 80 I HN 0.147 nan 8.210 nan 0.000 0.418 81 T N -0.067 114.543 114.554 0.094 0.000 2.821 81 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 81 T C 2.136 176.924 174.700 0.145 0.000 1.046 81 T CA 1.674 63.828 62.100 0.090 0.000 1.139 81 T CB -0.129 68.761 68.868 0.037 0.000 0.871 81 T HN 0.303 nan 8.240 nan 0.000 0.454 82 S N 0.800 116.621 115.700 0.200 0.000 2.356 82 S HA -0.075 4.395 4.470 -0.000 0.000 0.223 82 S C 1.995 176.792 174.600 0.328 0.000 1.032 82 S CA 0.715 59.102 58.200 0.311 0.000 1.005 82 S CB -0.471 62.959 63.200 0.384 0.000 0.867 82 S HN 0.234 nan 8.310 nan 0.000 0.449 83 L N 1.900 123.267 121.223 0.240 0.000 2.012 83 L HA -0.002 4.337 4.340 -0.000 0.000 0.210 83 L C 2.683 179.683 176.870 0.218 0.000 1.073 83 L CA 2.094 57.054 54.840 0.201 0.000 0.748 83 L CB -1.409 40.758 42.059 0.179 0.000 0.891 83 L HN 0.396 nan 8.230 nan 0.000 0.431 84 A N -1.702 121.241 122.820 0.206 0.000 1.883 84 A HA -0.267 4.052 4.320 -0.000 0.000 0.217 84 A C 2.447 180.127 177.584 0.161 0.000 1.186 84 A CA 1.932 54.077 52.037 0.180 0.000 0.624 84 A CB -1.449 17.645 19.000 0.157 0.000 0.822 84 A HN 0.588 nan 8.150 nan 0.000 0.444 85 C N -1.014 118.381 119.300 0.158 0.000 2.413 85 C HA -0.010 4.449 4.460 -0.000 0.000 0.276 85 C C 3.297 178.400 174.990 0.188 0.000 1.248 85 C CA 0.912 60.001 59.018 0.117 0.000 1.742 85 C CB -1.396 26.369 27.740 0.042 0.000 2.017 85 C HN 0.700 nan 8.230 nan 0.000 0.481 86 A N 0.275 123.305 122.820 0.350 0.000 2.015 86 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 86 A C 1.774 179.501 177.584 0.240 0.000 1.163 86 A CA 1.789 54.071 52.037 0.408 0.000 0.646 86 A CB -0.428 18.814 19.000 0.403 0.000 0.806 86 A HN 0.582 nan 8.150 nan 0.000 0.448 87 D N -0.478 120.041 120.400 0.199 0.000 2.183 87 D HA -0.071 4.569 4.640 -0.000 0.000 0.203 87 D C 1.776 178.146 176.300 0.116 0.000 0.969 87 D CA 0.676 54.771 54.000 0.158 0.000 0.842 87 D CB -0.179 40.713 40.800 0.153 0.000 0.957 87 D HN 0.316 nan 8.370 nan 0.000 0.484 88 L N 0.896 122.183 121.223 0.106 0.000 1.976 88 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 88 L C 2.491 179.397 176.870 0.059 0.000 1.071 88 L CA 1.192 56.075 54.840 0.071 0.000 0.746 88 L CB -0.707 41.384 42.059 0.053 0.000 0.890 88 L HN -0.138 nan 8.230 nan 0.000 0.432 89 V N -1.040 118.912 119.914 0.064 0.000 2.277 89 V HA -0.382 3.738 4.120 -0.000 0.000 0.253 89 V C 2.479 178.605 176.094 0.054 0.000 1.067 89 V CA 1.952 64.285 62.300 0.055 0.000 1.047 89 V CB -0.874 30.992 31.823 0.073 0.000 0.649 89 V HN 0.336 nan 8.190 nan 0.000 0.447 90 V N 0.783 120.732 119.914 0.059 0.000 2.295 90 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 90 V C 2.639 178.726 176.094 -0.011 0.000 1.049 90 V CA 2.324 64.628 62.300 0.007 0.000 1.024 90 V CB -1.449 30.391 31.823 0.029 0.000 0.648 90 V HN 0.630 nan 8.190 nan 0.000 0.447 91 G N -0.962 107.852 108.800 0.024 0.000 2.471 91 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 91 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 91 G C 1.510 176.429 174.900 0.032 0.000 1.125 91 G CA 0.701 45.817 45.100 0.027 0.000 0.775 91 G HN 0.477 nan 8.290 nan 0.000 0.548 92 L N -1.198 120.049 121.223 0.040 0.000 2.357 92 L HA 0.358 4.698 4.340 -0.000 0.000 0.211 92 L C 2.392 179.314 176.870 0.085 0.000 1.075 92 L CA 0.243 55.109 54.840 0.045 0.000 0.830 92 L CB 0.053 42.133 42.059 0.035 0.000 0.996 92 L HN 0.159 nan 8.230 nan 0.000 0.467 93 L N -2.204 119.085 121.223 0.111 0.000 2.614 93 L HA 0.086 4.426 4.340 -0.000 0.000 0.185 93 L C 2.250 179.285 176.870 0.275 0.000 1.098 93 L CA 0.071 55.035 54.840 0.207 0.000 0.852 93 L CB -0.057 42.073 42.059 0.118 0.000 1.213 93 L HN -0.142 nan 8.230 nan 0.000 0.491 94 V N 0.122 120.118 119.914 0.137 0.000 2.233 94 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 94 V C 2.366 178.531 176.094 0.119 0.000 1.050 94 V CA 1.876 64.257 62.300 0.135 0.000 1.010 94 V CB -0.474 31.250 31.823 -0.165 0.000 0.637 94 V HN 0.172 nan 8.190 nan 0.000 0.444 95 V N 0.258 120.097 119.914 -0.125 0.000 2.307 95 V HA -0.110 4.010 4.120 -0.000 0.000 0.245 95 V C 0.173 176.339 176.094 0.120 0.000 1.045 95 V CA 2.276 64.488 62.300 -0.146 0.000 1.024 95 V CB -1.618 30.133 31.823 -0.119 0.000 0.651 95 V HN 0.487 nan 8.190 nan 0.000 0.449 96 P HA -0.199 nan 4.420 nan 0.000 0.213 96 P C 1.639 178.938 177.300 -0.003 0.000 1.176 96 P CA 1.875 64.993 63.100 0.030 0.000 0.919 96 P CB -0.183 31.494 31.700 -0.039 0.000 0.791 97 F N -0.784 119.084 119.950 -0.138 0.000 2.171 97 F HA -0.075 4.452 4.527 -0.001 0.000 0.300 97 F C 2.573 178.298 175.800 -0.125 0.000 1.090 97 F CA 1.397 59.224 58.000 -0.288 0.000 1.293 97 F CB -1.352 37.350 39.000 -0.496 0.000 1.013 97 F HN -0.036 nan 8.300 nan 0.000 0.486 98 G N -0.289 108.665 108.800 0.257 0.000 2.432 98 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 98 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 98 G C 1.869 177.116 174.900 0.579 0.000 1.135 98 G CA 0.777 46.133 45.100 0.427 0.000 0.767 98 G HN 0.436 nan 8.290 nan 0.000 0.550 99 A N 1.073 124.187 122.820 0.490 0.000 1.865 99 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 99 A C 2.708 180.427 177.584 0.225 0.000 1.191 99 A CA 3.042 55.305 52.037 0.376 0.000 0.623 99 A CB -1.382 17.756 19.000 0.229 0.000 0.826 99 A HN 0.603 nan 8.150 nan 0.000 0.444 100 T N -1.613 113.044 114.554 0.172 0.000 2.699 100 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 100 T C 1.758 176.563 174.700 0.174 0.000 1.036 100 T CA 1.746 63.930 62.100 0.140 0.000 1.147 100 T CB -0.624 68.361 68.868 0.195 0.000 0.862 100 T HN 0.245 nan 8.240 nan 0.000 0.446 101 L N 1.325 122.707 121.223 0.266 0.000 2.079 101 L HA 0.033 4.372 4.340 -0.000 0.000 0.210 101 L C 2.575 179.636 176.870 0.318 0.000 1.081 101 L CA 1.424 56.467 54.840 0.338 0.000 0.752 101 L CB -0.597 41.724 42.059 0.437 0.000 0.896 101 L HN 0.323 nan 8.230 nan 0.000 0.433 102 V N -2.390 117.723 119.914 0.333 0.000 2.649 102 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 102 V C 2.360 178.604 176.094 0.249 0.000 1.054 102 V CA 1.076 63.552 62.300 0.293 0.000 1.073 102 V CB -0.310 31.654 31.823 0.235 0.000 0.699 102 V HN 0.244 nan 8.190 nan 0.000 0.463 103 V N -0.173 119.849 119.914 0.179 0.000 2.427 103 V HA -0.076 4.043 4.120 -0.000 0.000 0.248 103 V C 2.457 178.707 176.094 0.259 0.000 1.051 103 V CA 1.629 64.029 62.300 0.167 0.000 1.048 103 V CB -0.579 31.237 31.823 -0.013 0.000 0.666 103 V HN 0.402 nan 8.190 nan 0.000 0.456 104 R N -0.457 120.148 120.500 0.175 0.000 2.365 104 R HA 0.247 4.587 4.340 -0.000 0.000 0.223 104 R C 1.669 178.045 176.300 0.128 0.000 0.899 104 R CA 0.681 56.858 56.100 0.129 0.000 1.059 104 R CB 0.087 30.414 30.300 0.045 0.000 1.086 104 R HN 0.543 nan 8.270 nan 0.000 0.522 105 G N 1.675 110.576 108.800 0.167 0.000 2.258 105 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.274 105 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.274 105 G C 0.124 175.114 174.900 0.150 0.000 1.021 105 G CA 1.413 46.609 45.100 0.160 0.000 0.798 105 G HN 0.473 nan 8.290 nan 0.000 0.507 106 T N -1.822 112.827 114.554 0.159 0.000 2.786 106 T HA 0.486 4.836 4.350 -0.000 0.000 0.316 106 T C -1.685 173.139 174.700 0.206 0.000 1.503 106 T CA -0.432 61.764 62.100 0.160 0.000 1.019 106 T CB 1.105 70.022 68.868 0.082 0.000 1.415 106 T HN 0.721 nan 8.240 nan 0.000 0.496 107 W N 5.704 127.001 121.300 -0.005 0.000 2.349 107 W HA 0.409 5.069 4.660 -0.001 0.000 0.309 107 W C -0.181 176.229 176.519 -0.183 0.000 1.083 107 W CA -0.820 56.503 57.345 -0.037 0.000 1.224 107 W CB 0.925 30.422 29.460 0.061 0.000 1.256 107 W HN 0.680 nan 8.180 nan 0.000 0.461 108 L N 4.691 125.318 121.223 -0.994 0.000 2.529 108 L HA 0.011 4.351 4.340 -0.000 0.000 0.223 108 L C 0.922 177.132 176.870 -1.099 0.000 1.113 108 L CA 0.636 54.782 54.840 -1.157 0.000 0.861 108 L CB -0.062 41.015 42.059 -1.637 0.000 1.012 108 L HN 0.531 nan 8.230 nan 0.000 0.461 109 W N 0.487 121.381 121.300 -0.676 0.000 3.177 109 W HA 0.476 5.136 4.660 -0.000 0.000 0.309 109 W C 1.057 177.648 176.519 0.118 0.000 1.224 109 W CA 0.266 57.425 57.345 -0.310 0.000 1.718 109 W CB 0.444 29.662 29.460 -0.403 0.000 1.078 109 W HN 0.078 nan 8.180 nan 0.000 0.618 110 G N 0.217 109.263 108.800 0.411 0.000 2.650 110 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.686 110 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.686 110 G C 0.458 175.684 174.900 0.543 0.000 1.205 110 G CA -0.421 44.945 45.100 0.444 0.000 0.781 110 G HN -0.090 nan 8.290 nan 0.000 0.648 111 S N 0.076 116.012 115.700 0.394 0.000 2.374 111 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 111 S C 1.977 176.782 174.600 0.342 0.000 1.037 111 S CA 2.375 60.775 58.200 0.333 0.000 1.024 111 S CB -0.294 63.072 63.200 0.277 0.000 0.861 111 S HN 0.994 nan 8.310 nan 0.000 0.456 112 F N 2.219 122.312 119.950 0.238 0.000 2.113 112 F HA 0.021 4.548 4.527 -0.001 0.000 0.297 112 F C 1.823 177.753 175.800 0.216 0.000 1.103 112 F CA 1.145 59.265 58.000 0.200 0.000 1.248 112 F CB -0.431 38.671 39.000 0.171 0.000 0.999 112 F HN 0.080 nan 8.300 nan 0.000 0.475 113 L N -0.649 120.653 121.223 0.133 0.000 2.201 113 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 113 L C 2.794 179.767 176.870 0.172 0.000 1.105 113 L CA 1.091 55.968 54.840 0.062 0.000 0.775 113 L CB -0.931 41.349 42.059 0.369 0.000 0.913 113 L HN 0.459 nan 8.230 nan 0.000 0.440 114 c N 0.461 119.213 118.600 0.252 0.000 2.413 114 c HA -0.201 4.369 4.570 -0.000 0.000 0.276 114 c C 2.629 176.621 174.090 -0.164 0.000 1.236 114 c CA 1.303 57.532 56.329 -0.168 0.000 1.735 114 c CB -0.452 41.864 42.510 -0.323 0.000 2.031 114 c HN 0.519 nan 8.230 nan 0.000 0.474 115 E N -0.435 119.677 120.200 -0.146 0.000 2.047 115 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 115 E C 2.023 178.395 176.600 -0.379 0.000 0.987 115 E CA 1.313 57.572 56.400 -0.234 0.000 0.799 115 E CB -0.298 29.358 29.700 -0.072 0.000 0.752 115 E HN 0.591 nan 8.360 nan 0.000 0.449 116 L N 0.357 121.325 121.223 -0.425 0.000 2.013 116 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 116 L C 2.052 178.759 176.870 -0.271 0.000 1.073 116 L CA 1.990 56.586 54.840 -0.406 0.000 0.753 116 L CB -0.696 41.064 42.059 -0.498 0.000 0.890 116 L HN 0.360 nan 8.230 nan 0.000 0.432 117 W N 0.052 121.114 121.300 -0.397 0.000 2.335 117 W HA -0.240 4.419 4.660 -0.001 0.000 0.311 117 W C 2.367 178.664 176.519 -0.371 0.000 1.213 117 W CA 2.588 59.707 57.345 -0.376 0.000 1.274 117 W CB -0.847 28.422 29.460 -0.318 0.000 1.148 117 W HN 0.101 nan 8.180 nan 0.000 0.498 118 T N 0.435 114.596 114.554 -0.656 0.000 2.674 118 T HA -0.240 4.110 4.350 -0.000 0.000 0.265 118 T C 1.953 176.165 174.700 -0.812 0.000 1.039 118 T CA 2.273 63.774 62.100 -0.999 0.000 1.150 118 T CB -0.926 67.302 68.868 -1.066 0.000 0.864 118 T HN 0.154 nan 8.240 nan 0.000 0.427 119 S N 1.421 116.710 115.700 -0.685 0.000 2.381 119 S HA -0.122 4.348 4.470 -0.000 0.000 0.230 119 S C 2.003 176.456 174.600 -0.244 0.000 1.052 119 S CA 1.182 59.012 58.200 -0.617 0.000 1.068 119 S CB -0.663 61.870 63.200 -1.112 0.000 0.918 119 S HN 0.338 nan 8.310 nan 0.000 0.448 120 L N 1.106 122.224 121.223 -0.176 0.000 2.083 120 L HA -0.152 4.187 4.340 -0.000 0.000 0.209 120 L C 2.526 179.310 176.870 -0.144 0.000 1.083 120 L CA 1.453 56.270 54.840 -0.038 0.000 0.752 120 L CB -0.568 41.451 42.059 -0.066 0.000 0.899 120 L HN 0.324 nan 8.230 nan 0.000 0.433 121 D N -0.161 120.017 120.400 -0.371 0.000 2.097 121 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 121 D C 2.103 178.255 176.300 -0.246 0.000 0.989 121 D CA 1.322 55.103 54.000 -0.363 0.000 0.827 121 D CB 0.158 40.553 40.800 -0.675 0.000 0.966 121 D HN 0.076 nan 8.370 nan 0.000 0.456 122 V N 0.887 120.633 119.914 -0.280 0.000 2.379 122 V HA -0.177 3.942 4.120 -0.000 0.000 0.245 122 V C 2.651 178.681 176.094 -0.106 0.000 1.044 122 V CA 1.150 63.338 62.300 -0.187 0.000 1.036 122 V CB -0.527 31.190 31.823 -0.176 0.000 0.664 122 V HN 0.201 nan 8.190 nan 0.000 0.453 123 L N 0.223 121.425 121.223 -0.034 0.000 2.021 123 L HA -0.237 4.102 4.340 -0.000 0.000 0.215 123 L C 2.424 179.253 176.870 -0.068 0.000 1.074 123 L CA 2.340 57.190 54.840 0.017 0.000 0.760 123 L CB -0.970 41.193 42.059 0.173 0.000 0.889 123 L HN 0.384 nan 8.230 nan 0.000 0.433 124 C N -1.848 117.443 119.300 -0.015 0.000 2.429 124 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 124 C C 2.694 177.631 174.990 -0.087 0.000 1.262 124 C CA 0.895 59.911 59.018 -0.003 0.000 1.733 124 C CB -0.900 26.895 27.740 0.093 0.000 2.010 124 C HN 0.518 nan 8.230 nan 0.000 0.483 125 V N 0.384 120.214 119.914 -0.140 0.000 2.453 125 V HA -0.172 3.947 4.120 -0.000 0.000 0.247 125 V C 2.432 178.411 176.094 -0.191 0.000 1.048 125 V CA 2.366 64.524 62.300 -0.237 0.000 1.049 125 V CB -1.307 30.155 31.823 -0.600 0.000 0.672 125 V HN 0.565 nan 8.190 nan 0.000 0.457 126 T N 0.894 115.329 114.554 -0.198 0.000 2.708 126 T HA -0.157 4.192 4.350 -0.000 0.000 0.266 126 T C 2.108 176.622 174.700 -0.310 0.000 1.037 126 T CA 1.781 63.754 62.100 -0.211 0.000 1.146 126 T CB -0.451 68.314 68.868 -0.171 0.000 0.865 126 T HN 0.565 nan 8.240 nan 0.000 0.435 127 A N 1.190 123.748 122.820 -0.437 0.000 1.972 127 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 127 A C 2.579 179.849 177.584 -0.523 0.000 1.169 127 A CA 1.807 53.418 52.037 -0.709 0.000 0.635 127 A CB -0.752 17.344 19.000 -1.506 0.000 0.810 127 A HN 0.431 nan 8.150 nan 0.000 0.446 128 S N -0.314 115.182 115.700 -0.340 0.000 2.344 128 S HA -0.150 4.320 4.470 -0.000 0.000 0.217 128 S C 1.874 176.199 174.600 -0.458 0.000 1.033 128 S CA 1.435 59.474 58.200 -0.268 0.000 1.017 128 S CB -0.470 62.709 63.200 -0.035 0.000 0.941 128 S HN 0.508 nan 8.310 nan 0.000 0.430 129 I N 2.164 122.415 120.570 -0.533 0.000 2.264 129 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 129 I C 2.135 177.995 176.117 -0.427 0.000 1.111 129 I CA 1.425 62.352 61.300 -0.622 0.000 1.382 129 I CB -0.627 37.128 38.000 -0.407 0.000 1.060 129 I HN 0.304 nan 8.210 nan 0.000 0.418 130 E N -0.793 119.192 120.200 -0.360 0.000 2.110 130 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 130 E C 2.039 178.453 176.600 -0.310 0.000 0.988 130 E CA 1.778 57.990 56.400 -0.313 0.000 0.804 130 E CB -0.100 29.418 29.700 -0.304 0.000 0.745 130 E HN 0.495 nan 8.360 nan 0.000 0.458 131 T N 1.188 115.547 114.554 -0.324 0.000 2.812 131 T HA -0.040 4.309 4.350 -0.000 0.000 0.264 131 T C 1.912 176.458 174.700 -0.256 0.000 1.042 131 T CA 0.491 62.428 62.100 -0.273 0.000 1.140 131 T CB -0.086 68.669 68.868 -0.189 0.000 0.870 131 T HN 0.088 nan 8.240 nan 0.000 0.445 132 L N 0.421 121.477 121.223 -0.279 0.000 2.127 132 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 132 L C 2.839 179.578 176.870 -0.218 0.000 1.089 132 L CA 0.701 55.394 54.840 -0.245 0.000 0.757 132 L CB -0.661 41.184 42.059 -0.356 0.000 0.899 132 L HN 0.412 nan 8.230 nan 0.000 0.434 133 C N -0.809 118.341 119.300 -0.249 0.000 2.442 133 C HA -0.140 4.320 4.460 -0.000 0.000 0.279 133 C C 2.810 177.683 174.990 -0.196 0.000 1.237 133 C CA 0.805 59.698 59.018 -0.207 0.000 1.722 133 C CB -0.384 27.226 27.740 -0.218 0.000 2.056 133 C HN 0.344 nan 8.230 nan 0.000 0.469 134 V N 1.272 121.027 119.914 -0.264 0.000 2.231 134 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 134 V C 2.099 178.007 176.094 -0.310 0.000 1.054 134 V CA 2.568 64.661 62.300 -0.346 0.000 1.015 134 V CB -0.711 30.773 31.823 -0.564 0.000 0.638 134 V HN 0.551 nan 8.190 nan 0.000 0.444 135 I N 0.284 120.684 120.570 -0.284 0.000 2.113 135 I HA -0.388 3.782 4.170 -0.000 0.000 0.242 135 I C 2.632 178.734 176.117 -0.025 0.000 1.057 135 I CA 2.017 63.266 61.300 -0.085 0.000 1.314 135 I CB -0.657 37.336 38.000 -0.012 0.000 1.022 135 I HN 0.361 nan 8.210 nan 0.000 0.408 136 A N 0.734 123.525 122.820 -0.047 0.000 1.858 136 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 136 A C 2.290 179.896 177.584 0.037 0.000 1.190 136 A CA 1.616 53.649 52.037 -0.006 0.000 0.617 136 A CB -0.873 18.110 19.000 -0.030 0.000 0.827 136 A HN 0.407 nan 8.150 nan 0.000 0.443 137 I N 0.053 120.628 120.570 0.009 0.000 2.335 137 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 137 I C 2.262 178.452 176.117 0.121 0.000 1.129 137 I CA 1.856 63.197 61.300 0.067 0.000 1.402 137 I CB -0.430 37.575 38.000 0.008 0.000 1.069 137 I HN 0.531 nan 8.210 nan 0.000 0.424 138 D N 0.874 121.322 120.400 0.081 0.000 2.084 138 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 138 D C 2.345 178.690 176.300 0.076 0.000 0.990 138 D CA 1.413 55.511 54.000 0.164 0.000 0.826 138 D CB 0.070 41.001 40.800 0.219 0.000 0.971 138 D HN -0.024 nan 8.370 nan 0.000 0.453 139 R N -0.458 120.069 120.500 0.045 0.000 2.080 139 R HA -0.195 4.144 4.340 -0.000 0.000 0.236 139 R C 2.407 178.685 176.300 -0.036 0.000 1.137 139 R CA 1.403 57.489 56.100 -0.024 0.000 0.943 139 R CB -1.574 28.733 30.300 0.012 0.000 0.846 139 R HN 0.460 nan 8.270 nan 0.000 0.431 140 Y N 1.517 121.786 120.300 -0.053 0.000 2.256 140 Y HA -0.167 4.382 4.550 -0.001 0.000 0.288 140 Y C 2.133 178.008 175.900 -0.042 0.000 1.155 140 Y CA 1.436 59.511 58.100 -0.041 0.000 1.203 140 Y CB -0.258 38.197 38.460 -0.008 0.000 0.980 140 Y HN -0.043 nan 8.280 nan 0.000 0.530 141 L N -0.763 120.433 121.223 -0.045 0.000 2.072 141 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 141 L C 2.786 179.507 176.870 -0.249 0.000 1.079 141 L CA 0.938 55.730 54.840 -0.081 0.000 0.752 141 L CB -0.937 41.224 42.059 0.170 0.000 0.906 141 L HN 0.272 nan 8.230 nan 0.000 0.436 142 A N -0.039 122.465 122.820 -0.527 0.000 1.933 142 A HA -0.187 4.132 4.320 -0.000 0.000 0.218 142 A C 2.256 179.607 177.584 -0.389 0.000 1.175 142 A CA 1.500 53.036 52.037 -0.835 0.000 0.628 142 A CB -0.565 17.820 19.000 -1.024 0.000 0.814 142 A HN 0.370 nan 8.150 nan 0.000 0.444 143 I N -0.274 120.108 120.570 -0.314 0.000 2.500 143 I HA -0.152 4.018 4.170 -0.000 0.000 0.252 143 I C 2.658 178.636 176.117 -0.231 0.000 1.142 143 I CA 1.802 62.963 61.300 -0.233 0.000 1.451 143 I CB 0.054 37.932 38.000 -0.203 0.000 1.093 143 I HN 0.592 nan 8.210 nan 0.000 0.430 144 T N -3.971 110.386 114.554 -0.328 0.000 3.031 144 T HA 0.091 4.441 4.350 -0.000 0.000 0.254 144 T C 1.159 175.775 174.700 -0.140 0.000 1.060 144 T CA 0.310 62.244 62.100 -0.276 0.000 1.135 144 T CB 0.047 68.643 68.868 -0.453 0.000 0.896 144 T HN 0.077 nan 8.240 nan 0.000 0.472 145 S N 2.628 118.264 115.700 -0.106 0.000 2.499 145 S HA 0.333 4.802 4.470 -0.000 0.000 0.238 145 S C -1.794 172.854 174.600 0.080 0.000 1.205 145 S CA -0.959 57.249 58.200 0.013 0.000 1.203 145 S CB 1.000 64.231 63.200 0.051 0.000 0.954 145 S HN 0.395 nan 8.310 nan 0.000 0.484 146 P HA -0.219 nan 4.420 nan 0.000 0.218 146 P C 1.209 178.613 177.300 0.175 0.000 1.152 146 P CA 1.249 64.397 63.100 0.080 0.000 0.857 146 P CB 0.034 31.764 31.700 0.050 0.000 0.787 147 F N 0.918 120.900 119.950 0.053 0.000 2.118 147 F HA 0.022 4.548 4.527 -0.000 0.000 0.293 147 F C 2.479 178.317 175.800 0.063 0.000 1.102 147 F CA 1.162 59.193 58.000 0.051 0.000 1.247 147 F CB -0.482 38.534 39.000 0.026 0.000 1.017 147 F HN -0.333 nan 8.300 nan 0.000 0.475 148 R N -1.259 119.338 120.500 0.161 0.000 2.293 148 R HA -0.184 4.156 4.340 -0.000 0.000 0.219 148 R C 1.783 178.090 176.300 0.012 0.000 1.091 148 R CA 1.209 57.339 56.100 0.049 0.000 1.004 148 R CB -0.534 29.843 30.300 0.129 0.000 0.865 148 R HN 0.482 nan 8.270 nan 0.000 0.469 149 Y N 0.972 121.229 120.300 -0.071 0.000 2.262 149 Y HA -0.085 4.465 4.550 -0.000 0.000 0.295 149 Y C 2.137 177.982 175.900 -0.091 0.000 1.121 149 Y CA 1.159 59.224 58.100 -0.058 0.000 1.144 149 Y CB 0.157 38.600 38.460 -0.029 0.000 1.043 149 Y HN -0.066 nan 8.280 nan 0.000 0.528 150 Q N -0.050 119.721 119.800 -0.048 0.000 2.096 150 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 150 Q C 2.335 178.190 176.000 -0.241 0.000 0.982 150 Q CA 2.345 58.066 55.803 -0.137 0.000 0.850 150 Q CB -0.182 28.500 28.738 -0.093 0.000 0.901 150 Q HN 0.587 nan 8.270 nan 0.000 0.422 151 S N 0.558 116.081 115.700 -0.295 0.000 2.371 151 S HA -0.046 4.424 4.470 -0.000 0.000 0.224 151 S C 1.946 176.424 174.600 -0.202 0.000 1.029 151 S CA 0.678 58.724 58.200 -0.257 0.000 0.978 151 S CB -0.331 62.681 63.200 -0.313 0.000 0.833 151 S HN 0.241 nan 8.310 nan 0.000 0.466 152 L N -0.357 120.738 121.223 -0.214 0.000 2.179 152 L HA 0.247 4.587 4.340 -0.000 0.000 0.208 152 L C 1.117 177.859 176.870 -0.214 0.000 1.096 152 L CA 0.588 55.322 54.840 -0.175 0.000 0.779 152 L CB -0.252 41.727 42.059 -0.134 0.000 0.922 152 L HN 0.342 nan 8.230 nan 0.000 0.443 153 M N 1.133 120.522 119.600 -0.353 0.000 2.289 153 M HA 0.180 4.659 4.480 -0.000 0.000 0.354 153 M C 0.265 176.406 176.300 -0.265 0.000 1.210 153 M CA -0.424 54.649 55.300 -0.378 0.000 1.174 153 M CB 0.388 32.522 32.600 -0.777 0.000 1.297 153 M HN 0.042 nan 8.290 nan 0.000 0.423 154 T N 0.735 115.192 114.554 -0.162 0.000 2.888 154 T HA 0.528 4.878 4.350 -0.000 0.000 0.283 154 T C 1.036 175.674 174.700 -0.103 0.000 1.013 154 T CA -0.607 61.421 62.100 -0.119 0.000 0.938 154 T CB 1.107 69.920 68.868 -0.091 0.000 1.298 154 T HN 0.675 nan 8.240 nan 0.000 0.580 155 R N -0.487 119.959 120.500 -0.091 0.000 2.127 155 R HA 0.192 4.531 4.340 -0.000 0.000 0.217 155 R C 2.689 178.943 176.300 -0.076 0.000 1.074 155 R CA 0.841 56.882 56.100 -0.099 0.000 0.991 155 R CB -0.639 29.606 30.300 -0.092 0.000 0.895 155 R HN 0.771 nan 8.270 nan 0.000 0.450 156 A N 1.084 123.870 122.820 -0.057 0.000 2.019 156 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 156 A C 1.991 179.560 177.584 -0.024 0.000 1.164 156 A CA 1.131 53.144 52.037 -0.039 0.000 0.644 156 A CB -0.225 18.754 19.000 -0.035 0.000 0.805 156 A HN 0.187 nan 8.150 nan 0.000 0.449 157 R N -0.871 119.614 120.500 -0.026 0.000 2.075 157 R HA 0.083 4.422 4.340 -0.000 0.000 0.226 157 R C 2.527 178.860 176.300 0.054 0.000 1.114 157 R CA 0.935 57.037 56.100 0.002 0.000 0.972 157 R CB -0.378 29.913 30.300 -0.015 0.000 0.869 157 R HN 0.476 nan 8.270 nan 0.000 0.437 158 A N 1.714 124.558 122.820 0.039 0.000 1.917 158 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 158 A C 1.876 179.539 177.584 0.131 0.000 1.182 158 A CA 1.552 53.653 52.037 0.106 0.000 0.633 158 A CB -0.304 18.525 19.000 -0.284 0.000 0.819 158 A HN 0.208 nan 8.150 nan 0.000 0.448 159 K N -0.643 119.774 120.400 0.027 0.000 2.026 159 K HA -0.071 4.248 4.320 -0.000 0.000 0.208 159 K C 1.867 178.514 176.600 0.079 0.000 1.048 159 K CA 1.407 57.721 56.287 0.045 0.000 0.929 159 K CB -0.409 32.091 32.500 -0.000 0.000 0.713 159 K HN 0.299 nan 8.250 nan 0.000 0.439 160 V N 1.884 121.834 119.914 0.059 0.000 2.392 160 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 160 V C 2.127 178.271 176.094 0.083 0.000 1.059 160 V CA 1.610 63.943 62.300 0.056 0.000 1.051 160 V CB -0.415 31.426 31.823 0.031 0.000 0.658 160 V HN 0.281 nan 8.190 nan 0.000 0.455 161 I N -0.630 120.015 120.570 0.125 0.000 2.202 161 I HA -0.231 3.938 4.170 -0.000 0.000 0.242 161 I C 2.282 178.487 176.117 0.146 0.000 1.091 161 I CA 1.684 63.060 61.300 0.127 0.000 1.368 161 I CB -0.328 37.773 38.000 0.167 0.000 1.058 161 I HN 0.214 nan 8.210 nan 0.000 0.410 162 I N 0.226 120.948 120.570 0.253 0.000 2.163 162 I HA -0.370 3.799 4.170 -0.000 0.000 0.243 162 I C 2.692 178.980 176.117 0.286 0.000 1.085 162 I CA 1.405 62.877 61.300 0.287 0.000 1.347 162 I CB -0.387 37.814 38.000 0.334 0.000 1.044 162 I HN 0.369 nan 8.210 nan 0.000 0.408 163 C N 0.173 119.592 119.300 0.199 0.000 2.413 163 C HA -0.182 4.278 4.460 -0.000 0.000 0.277 163 C C 2.978 178.053 174.990 0.142 0.000 1.265 163 C CA 1.732 60.847 59.018 0.161 0.000 1.752 163 C CB -1.205 26.583 27.740 0.079 0.000 1.998 163 C HN 0.541 nan 8.230 nan 0.000 0.489 164 T N 0.332 114.942 114.554 0.094 0.000 2.812 164 T HA -0.101 4.249 4.350 -0.000 0.000 0.264 164 T C 1.840 176.554 174.700 0.023 0.000 1.042 164 T CA 1.305 63.434 62.100 0.048 0.000 1.140 164 T CB -0.266 68.617 68.868 0.024 0.000 0.870 164 T HN 0.357 nan 8.240 nan 0.000 0.445 165 V N 0.036 119.951 119.914 0.002 0.000 2.332 165 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 165 V C 2.073 178.095 176.094 -0.121 0.000 1.055 165 V CA 1.528 63.766 62.300 -0.102 0.000 1.038 165 V CB -0.715 30.997 31.823 -0.185 0.000 0.651 165 V HN 0.599 nan 8.190 nan 0.000 0.450 166 W N -0.242 121.033 121.300 -0.043 0.000 2.425 166 W HA 0.006 4.666 4.660 -0.000 0.000 0.277 166 W C 2.515 178.996 176.519 -0.063 0.000 1.231 166 W CA 1.254 58.566 57.345 -0.054 0.000 1.248 166 W CB -0.405 29.024 29.460 -0.051 0.000 1.117 166 W HN 0.191 nan 8.180 nan 0.000 0.568 167 A N 0.070 122.970 122.820 0.133 0.000 1.872 167 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 167 A C 1.839 179.433 177.584 0.018 0.000 1.187 167 A CA 1.354 53.427 52.037 0.060 0.000 0.614 167 A CB -0.854 18.171 19.000 0.041 0.000 0.826 167 A HN 0.228 nan 8.150 nan 0.000 0.442 168 I N -0.108 120.457 120.570 -0.008 0.000 2.208 168 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 168 I C 2.682 178.769 176.117 -0.049 0.000 1.097 168 I CA 1.468 62.747 61.300 -0.035 0.000 1.363 168 I CB -0.248 37.716 38.000 -0.060 0.000 1.051 168 I HN 0.222 nan 8.210 nan 0.000 0.413 169 S N 0.594 116.244 115.700 -0.083 0.000 2.356 169 S HA -0.150 4.319 4.470 -0.000 0.000 0.223 169 S C 2.281 176.869 174.600 -0.020 0.000 1.032 169 S CA 1.303 59.437 58.200 -0.109 0.000 1.005 169 S CB -0.366 62.681 63.200 -0.255 0.000 0.867 169 S HN 0.543 nan 8.310 nan 0.000 0.449 170 A N 1.357 124.189 122.820 0.021 0.000 1.908 170 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 170 A C 2.132 179.757 177.584 0.069 0.000 1.181 170 A CA 1.533 53.598 52.037 0.047 0.000 0.627 170 A CB -0.744 18.242 19.000 -0.022 0.000 0.818 170 A HN 0.428 nan 8.150 nan 0.000 0.445 171 L N 0.441 121.680 121.223 0.028 0.000 2.017 171 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 171 L C 2.391 179.268 176.870 0.012 0.000 1.073 171 L CA 2.601 57.452 54.840 0.018 0.000 0.745 171 L CB -0.418 41.645 42.059 0.007 0.000 0.894 171 L HN 0.400 nan 8.230 nan 0.000 0.432 172 V N -3.647 116.273 119.914 0.009 0.000 3.406 172 V HA 0.129 4.249 4.120 -0.000 0.000 0.263 172 V C 1.478 177.587 176.094 0.025 0.000 1.172 172 V CA 1.280 63.586 62.300 0.010 0.000 1.140 172 V CB -0.357 31.460 31.823 -0.010 0.000 0.784 172 V HN 0.584 nan 8.190 nan 0.000 0.467 173 S N -2.160 113.564 115.700 0.040 0.000 2.648 173 S HA 0.292 4.762 4.470 -0.000 0.000 0.270 173 S C 1.128 175.765 174.600 0.061 0.000 1.082 173 S CA 0.282 58.515 58.200 0.055 0.000 1.116 173 S CB -0.340 62.873 63.200 0.021 0.000 1.040 173 S HN 0.450 nan 8.310 nan 0.000 0.572 174 F N 3.025 122.934 119.950 -0.069 0.000 2.092 174 F HA 0.323 4.849 4.527 -0.000 0.000 0.286 174 F C 1.966 177.696 175.800 -0.117 0.000 1.116 174 F CA 1.027 58.971 58.000 -0.093 0.000 1.185 174 F CB -0.363 38.597 39.000 -0.066 0.000 1.034 174 F HN -0.001 nan 8.300 nan 0.000 0.479 175 L N 0.494 121.796 121.223 0.131 0.000 2.010 175 L HA -0.265 4.075 4.340 -0.000 0.000 0.219 175 L C -0.515 176.182 176.870 -0.288 0.000 1.077 175 L CA 2.041 56.839 54.840 -0.069 0.000 0.773 175 L CB -2.351 39.659 42.059 -0.082 0.000 0.892 175 L HN 0.176 nan 8.230 nan 0.000 0.436 176 P HA -0.185 nan 4.420 nan 0.000 0.215 176 P C 1.860 179.051 177.300 -0.181 0.000 1.153 176 P CA 1.564 64.420 63.100 -0.407 0.000 0.853 176 P CB 0.024 31.713 31.700 -0.018 0.000 0.788 177 I N -1.615 118.895 120.570 -0.099 0.000 2.208 177 I HA -0.234 3.935 4.170 -0.000 0.000 0.245 177 I C 2.188 178.176 176.117 -0.214 0.000 1.097 177 I CA 1.423 62.629 61.300 -0.156 0.000 1.363 177 I CB -0.475 37.280 38.000 -0.408 0.000 1.051 177 I HN -0.071 nan 8.210 nan 0.000 0.413 178 M N -0.776 118.590 119.600 -0.390 0.000 2.557 178 M HA -0.094 4.386 4.480 -0.000 0.000 0.259 178 M C 1.930 177.908 176.300 -0.536 0.000 1.086 178 M CA 1.410 56.455 55.300 -0.425 0.000 1.096 178 M CB -0.542 31.844 32.600 -0.358 0.000 1.424 178 M HN 0.314 nan 8.290 nan 0.000 0.488 179 M N -1.145 118.176 119.600 -0.466 0.000 2.495 179 M HA 0.030 4.510 4.480 -0.000 0.000 0.237 179 M C -0.248 175.977 176.300 -0.126 0.000 1.131 179 M CA 0.295 55.367 55.300 -0.379 0.000 1.032 179 M CB 0.046 32.286 32.600 -0.599 0.000 1.513 179 M HN 0.291 nan 8.290 nan 0.000 0.488 180 H N -3.622 115.507 119.070 0.098 0.000 2.969 180 H HA -0.186 4.370 4.556 -0.000 0.000 0.269 180 H C 0.038 175.387 175.328 0.036 0.000 1.230 180 H CA 0.709 56.768 56.048 0.017 0.000 1.123 180 H CB -2.154 27.560 29.762 -0.080 0.000 1.289 180 H HN 0.539 nan 8.280 nan 0.000 0.364 181 W N 0.954 122.272 121.300 0.030 0.000 2.678 181 W HA 0.017 4.677 4.660 -0.000 0.000 0.256 181 W C 2.108 178.567 176.519 -0.100 0.000 1.280 181 W CA 0.757 58.110 57.345 0.015 0.000 1.345 181 W CB -0.716 28.838 29.460 0.156 0.000 1.118 181 W HN 0.591 nan 8.180 nan 0.000 0.629 182 W N 0.889 122.073 121.300 -0.194 0.000 3.047 182 W HA 0.221 4.880 4.660 -0.001 0.000 0.250 182 W C 0.308 176.644 176.519 -0.305 0.000 1.314 182 W CA -0.251 56.680 57.345 -0.691 0.000 1.540 182 W CB -1.102 27.706 29.460 -1.087 0.000 1.127 182 W HN -0.282 nan 8.180 nan 0.000 0.679 183 R N 2.105 122.138 120.500 -0.779 0.000 2.490 183 R HA 0.091 4.431 4.340 -0.000 0.000 0.280 183 R C -0.243 175.932 176.300 -0.209 0.000 1.077 183 R CA -0.202 55.445 56.100 -0.756 0.000 1.065 183 R CB 0.777 30.431 30.300 -1.077 0.000 1.003 183 R HN -0.153 nan 8.270 nan 0.000 0.470 184 D N 0.374 120.776 120.400 0.003 0.000 2.437 184 D HA 0.052 4.692 4.640 -0.000 0.000 0.259 184 D C 0.429 176.758 176.300 0.048 0.000 1.118 184 D CA -0.276 53.745 54.000 0.034 0.000 1.017 184 D CB 1.441 42.265 40.800 0.040 0.000 1.120 184 D HN 0.369 nan 8.370 nan 0.000 0.541 185 E N -0.196 120.010 120.200 0.009 0.000 2.413 185 E HA 0.053 4.403 4.350 -0.000 0.000 0.203 185 E C -0.600 175.991 176.600 -0.016 0.000 0.957 185 E CA -0.116 56.283 56.400 -0.000 0.000 0.950 185 E CB -0.074 29.620 29.700 -0.012 0.000 0.957 185 E HN 0.423 nan 8.360 nan 0.000 0.497 186 D N 0.873 121.257 120.400 -0.028 0.000 2.730 186 D HA -0.097 4.542 4.640 -0.000 0.000 0.225 186 D C -1.615 174.644 176.300 -0.069 0.000 1.107 186 D CA -0.708 53.265 54.000 -0.045 0.000 0.837 186 D CB 1.028 41.797 40.800 -0.051 0.000 1.171 186 D HN -0.053 nan 8.370 nan 0.000 0.498 187 P HA -0.251 nan 4.420 nan 0.000 0.219 187 P C 1.152 178.396 177.300 -0.093 0.000 1.161 187 P CA 1.811 64.875 63.100 -0.061 0.000 0.909 187 P CB 0.081 31.756 31.700 -0.042 0.000 0.793 188 Q N -1.276 118.468 119.800 -0.093 0.000 2.084 188 Q HA -0.152 4.187 4.340 -0.000 0.000 0.202 188 Q C 2.247 178.125 176.000 -0.204 0.000 0.978 188 Q CA 1.663 57.399 55.803 -0.112 0.000 0.844 188 Q CB -0.658 28.032 28.738 -0.080 0.000 0.898 188 Q HN 0.196 nan 8.270 nan 0.000 0.426 189 A N 1.021 123.682 122.820 -0.264 0.000 1.877 189 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 189 A C 2.079 179.119 177.584 -0.906 0.000 1.186 189 A CA 1.160 52.862 52.037 -0.558 0.000 0.620 189 A CB -0.765 18.011 19.000 -0.373 0.000 0.822 189 A HN 0.292 nan 8.150 nan 0.000 0.443 190 L N -0.757 120.202 121.223 -0.440 0.000 2.083 190 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 190 L C 2.621 179.383 176.870 -0.179 0.000 1.083 190 L CA 1.918 56.619 54.840 -0.231 0.000 0.752 190 L CB -0.487 41.538 42.059 -0.056 0.000 0.899 190 L HN 0.485 nan 8.230 nan 0.000 0.433 191 K N -0.319 119.982 120.400 -0.166 0.000 2.074 191 K HA -0.280 4.040 4.320 -0.000 0.000 0.209 191 K C 2.361 178.908 176.600 -0.087 0.000 1.048 191 K CA 2.097 58.327 56.287 -0.094 0.000 0.926 191 K CB -0.348 32.105 32.500 -0.078 0.000 0.713 191 K HN 0.382 nan 8.250 nan 0.000 0.444 192 c N 0.381 118.866 118.600 -0.191 0.000 2.446 192 c HA -0.074 4.496 4.570 -0.000 0.000 0.277 192 c C 2.307 176.438 174.090 0.069 0.000 1.275 192 c CA 0.376 56.652 56.329 -0.088 0.000 1.727 192 c CB -1.096 41.334 42.510 -0.132 0.000 2.010 192 c HN 0.574 nan 8.230 nan 0.000 0.486 193 Y N 0.724 121.065 120.300 0.068 0.000 2.483 193 Y HA -0.028 4.522 4.550 -0.000 0.000 0.291 193 Y C 2.634 178.578 175.900 0.074 0.000 1.143 193 Y CA 0.959 59.103 58.100 0.074 0.000 1.289 193 Y CB -0.980 37.478 38.460 -0.003 0.000 0.983 193 Y HN 0.540 nan 8.280 nan 0.000 0.556 194 Q N -0.726 119.179 119.800 0.176 0.000 2.281 194 Q HA 0.025 4.365 4.340 -0.000 0.000 0.215 194 Q C -0.266 175.803 176.000 0.115 0.000 0.867 194 Q CA 0.044 55.924 55.803 0.129 0.000 0.940 194 Q CB 0.472 29.261 28.738 0.085 0.000 1.111 194 Q HN 0.236 nan 8.270 nan 0.000 0.513 195 D N 1.078 121.549 120.400 0.119 0.000 2.359 195 D HA 0.128 4.767 4.640 -0.000 0.000 0.230 195 D C -1.958 174.439 176.300 0.162 0.000 1.118 195 D CA -2.217 51.853 54.000 0.117 0.000 0.844 195 D CB 1.639 42.495 40.800 0.093 0.000 1.059 195 D HN -0.145 nan 8.370 nan 0.000 0.493 196 P HA 0.035 nan 4.420 nan 0.000 0.225 196 P C 1.218 178.689 177.300 0.284 0.000 1.148 196 P CA 0.601 63.840 63.100 0.231 0.000 0.779 196 P CB 0.349 32.167 31.700 0.196 0.000 0.780 197 G N -1.360 107.564 108.800 0.207 0.000 2.511 197 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.217 197 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.217 197 G C 0.193 175.243 174.900 0.250 0.000 1.133 197 G CA 0.066 45.296 45.100 0.216 0.000 0.792 197 G HN 0.389 nan 8.290 nan 0.000 0.539 198 c N 0.289 119.011 118.600 0.203 0.000 2.325 198 c HA 0.627 5.197 4.570 -0.000 0.000 0.347 198 c C 0.745 174.930 174.090 0.158 0.000 1.263 198 c CA -1.009 55.427 56.329 0.178 0.000 1.806 198 c CB -0.223 42.367 42.510 0.134 0.000 2.405 198 c HN 0.228 nan 8.230 nan 0.000 0.537 199 c N 6.152 124.827 118.600 0.125 0.000 2.814 199 c HA 0.382 4.952 4.570 -0.000 0.000 0.242 199 c C -0.265 173.920 174.090 0.159 0.000 1.704 199 c CA -0.475 55.856 56.329 0.003 0.000 1.608 199 c CB -2.028 40.226 42.510 -0.427 0.000 2.939 199 c HN 0.953 nan 8.230 nan 0.000 0.512 200 D N 0.876 121.408 120.400 0.221 0.000 2.264 200 D HA 0.186 4.826 4.640 -0.000 0.000 0.250 200 D C -0.109 176.414 176.300 0.370 0.000 1.113 200 D CA -0.080 54.072 54.000 0.253 0.000 0.871 200 D CB 0.513 41.419 40.800 0.176 0.000 1.167 200 D HN 0.297 nan 8.370 nan 0.000 0.447 201 F N 3.596 123.626 119.950 0.134 0.000 2.661 201 F HA 0.145 4.672 4.527 -0.000 0.000 0.356 201 F C -0.387 175.557 175.800 0.239 0.000 1.244 201 F CA -0.859 57.205 58.000 0.107 0.000 1.290 201 F CB -0.377 38.625 39.000 0.003 0.000 1.677 201 F HN -0.006 nan 8.300 nan 0.000 0.649 202 V N 4.001 124.121 119.914 0.342 0.000 2.387 202 V HA 0.197 4.317 4.120 -0.000 0.000 0.260 202 V C 0.492 176.718 176.094 0.220 0.000 1.054 202 V CA -0.101 62.315 62.300 0.194 0.000 0.967 202 V CB 0.268 32.175 31.823 0.141 0.000 1.036 202 V HN 0.659 nan 8.190 nan 0.000 0.481 203 T N 1.604 116.176 114.554 0.029 0.000 2.940 203 T HA 0.542 4.892 4.350 -0.000 0.000 0.288 203 T C -0.170 174.566 174.700 0.060 0.000 1.033 203 T CA -1.041 61.070 62.100 0.018 0.000 1.033 203 T CB 1.643 70.447 68.868 -0.106 0.000 1.079 203 T HN 0.630 nan 8.240 nan 0.000 0.496 204 N N 0.587 119.329 118.700 0.070 0.000 2.444 204 N HA 0.200 4.940 4.740 -0.000 0.000 0.255 204 N C 0.887 176.479 175.510 0.136 0.000 1.255 204 N CA -0.790 52.311 53.050 0.084 0.000 0.933 204 N CB 0.588 39.111 38.487 0.060 0.000 1.143 204 N HN 0.640 nan 8.380 nan 0.000 0.453 205 R N 0.483 121.046 120.500 0.105 0.000 2.148 205 R HA -0.054 4.286 4.340 -0.000 0.000 0.227 205 R C 1.804 178.181 176.300 0.129 0.000 1.103 205 R CA 1.221 57.391 56.100 0.117 0.000 0.983 205 R CB -0.543 29.816 30.300 0.099 0.000 0.874 205 R HN 0.768 nan 8.270 nan 0.000 0.451 206 A N 0.763 123.655 122.820 0.120 0.000 1.858 206 A HA -0.236 4.083 4.320 -0.000 0.000 0.216 206 A C 2.001 179.677 177.584 0.153 0.000 1.190 206 A CA 1.286 53.390 52.037 0.111 0.000 0.617 206 A CB -0.820 18.231 19.000 0.086 0.000 0.827 206 A HN 0.481 nan 8.150 nan 0.000 0.443 207 Y N 0.536 120.896 120.300 0.099 0.000 2.274 207 Y HA -0.038 4.511 4.550 -0.001 0.000 0.290 207 Y C 2.527 178.507 175.900 0.133 0.000 1.145 207 Y CA 1.146 59.332 58.100 0.145 0.000 1.203 207 Y CB -0.294 38.281 38.460 0.193 0.000 0.984 207 Y HN 0.322 nan 8.280 nan 0.000 0.533 208 A N 0.488 123.452 122.820 0.239 0.000 1.902 208 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 208 A C 2.192 179.814 177.584 0.063 0.000 1.181 208 A CA 2.076 54.203 52.037 0.151 0.000 0.623 208 A CB -0.968 18.127 19.000 0.158 0.000 0.818 208 A HN 0.578 nan 8.150 nan 0.000 0.443 209 I N -0.605 120.005 120.570 0.066 0.000 2.235 209 I HA -0.161 4.009 4.170 -0.000 0.000 0.241 209 I C 2.996 179.126 176.117 0.020 0.000 1.085 209 I CA 0.872 62.206 61.300 0.058 0.000 1.378 209 I CB -0.427 37.618 38.000 0.076 0.000 1.076 209 I HN 0.321 nan 8.210 nan 0.000 0.415 210 A N 0.909 123.724 122.820 -0.010 0.000 1.884 210 A HA -0.313 4.006 4.320 -0.000 0.000 0.219 210 A C 2.498 180.042 177.584 -0.067 0.000 1.197 210 A CA 2.929 54.950 52.037 -0.026 0.000 0.637 210 A CB -1.142 17.852 19.000 -0.010 0.000 0.827 210 A HN 0.543 nan 8.150 nan 0.000 0.450 211 S N -0.259 115.318 115.700 -0.205 0.000 2.406 211 S HA -0.105 4.364 4.470 -0.000 0.000 0.228 211 S C 1.994 176.570 174.600 -0.040 0.000 1.020 211 S CA 1.493 59.560 58.200 -0.222 0.000 0.965 211 S CB -0.694 62.149 63.200 -0.596 0.000 0.798 211 S HN 0.722 nan 8.310 nan 0.000 0.488 212 S N 2.422 118.160 115.700 0.064 0.000 2.371 212 S HA 0.111 4.581 4.470 -0.000 0.000 0.224 212 S C 1.833 176.565 174.600 0.220 0.000 1.029 212 S CA 0.920 59.230 58.200 0.182 0.000 0.978 212 S CB -0.818 62.629 63.200 0.411 0.000 0.833 212 S HN 0.511 nan 8.310 nan 0.000 0.466 213 I N 1.682 122.404 120.570 0.254 0.000 2.163 213 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 213 I C 2.323 178.483 176.117 0.071 0.000 1.085 213 I CA 1.493 62.928 61.300 0.225 0.000 1.347 213 I CB -0.353 37.696 38.000 0.082 0.000 1.044 213 I HN 0.246 nan 8.210 nan 0.000 0.408 214 I N -0.408 120.168 120.570 0.010 0.000 2.500 214 I HA -0.180 3.989 4.170 -0.000 0.000 0.252 214 I C 2.185 178.258 176.117 -0.073 0.000 1.142 214 I CA 1.062 62.342 61.300 -0.033 0.000 1.451 214 I CB -0.099 37.885 38.000 -0.026 0.000 1.093 214 I HN 0.129 nan 8.210 nan 0.000 0.430 215 S N -0.532 115.118 115.700 -0.083 0.000 2.486 215 S HA 0.086 4.556 4.470 -0.000 0.000 0.220 215 S C 1.270 175.760 174.600 -0.183 0.000 1.011 215 S CA 0.402 58.530 58.200 -0.119 0.000 0.921 215 S CB 0.279 63.432 63.200 -0.078 0.000 0.785 215 S HN 0.419 nan 8.310 nan 0.000 0.517 216 F N -0.393 119.267 119.950 -0.483 0.000 2.347 216 F HA 0.335 4.862 4.527 -0.001 0.000 0.266 216 F C 1.401 176.864 175.800 -0.561 0.000 0.884 216 F CA -0.294 57.264 58.000 -0.737 0.000 1.123 216 F CB -0.264 37.765 39.000 -1.619 0.000 1.098 216 F HN -0.002 nan 8.300 nan 0.000 0.803 217 Y N 1.109 121.237 120.300 -0.286 0.000 2.089 217 Y HA -0.225 4.325 4.550 -0.000 0.000 0.282 217 Y C 2.457 178.189 175.900 -0.279 0.000 1.139 217 Y CA 2.432 60.366 58.100 -0.277 0.000 1.123 217 Y CB -0.681 37.721 38.460 -0.096 0.000 0.980 217 Y HN 0.042 nan 8.280 nan 0.000 0.493 218 I N -0.031 120.507 120.570 -0.053 0.000 2.091 218 I HA -0.280 3.889 4.170 -0.000 0.000 0.239 218 I C -0.702 175.307 176.117 -0.180 0.000 1.061 218 I CA 1.507 62.745 61.300 -0.103 0.000 1.317 218 I CB -1.533 36.414 38.000 -0.087 0.000 1.031 218 I HN 0.175 nan 8.210 nan 0.000 0.401 219 P HA -0.157 nan 4.420 nan 0.000 0.222 219 P C 1.625 178.736 177.300 -0.316 0.000 1.147 219 P CA 1.151 64.092 63.100 -0.267 0.000 0.790 219 P CB 0.057 31.580 31.700 -0.295 0.000 0.780 220 L N -1.237 119.736 121.223 -0.416 0.000 2.049 220 L HA -0.039 4.301 4.340 -0.000 0.000 0.203 220 L C 2.212 178.943 176.870 -0.231 0.000 1.074 220 L CA 1.444 56.020 54.840 -0.440 0.000 0.749 220 L CB -1.152 40.449 42.059 -0.763 0.000 0.907 220 L HN -0.192 nan 8.230 nan 0.000 0.439 221 L N -0.448 120.674 121.223 -0.168 0.000 1.963 221 L HA -0.322 4.018 4.340 -0.000 0.000 0.220 221 L C 2.584 179.412 176.870 -0.070 0.000 1.076 221 L CA 2.131 56.922 54.840 -0.082 0.000 0.772 221 L CB -0.889 41.130 42.059 -0.067 0.000 0.892 221 L HN 0.276 nan 8.230 nan 0.000 0.435 222 I N -0.577 119.923 120.570 -0.116 0.000 2.113 222 I HA -0.422 3.747 4.170 -0.000 0.000 0.242 222 I C 2.763 178.850 176.117 -0.049 0.000 1.064 222 I CA 1.996 63.231 61.300 -0.108 0.000 1.320 222 I CB -0.252 37.661 38.000 -0.145 0.000 1.028 222 I HN 0.397 nan 8.210 nan 0.000 0.406 223 M N 0.384 119.924 119.600 -0.100 0.000 2.159 223 M HA -0.228 4.251 4.480 -0.000 0.000 0.263 223 M C 2.310 178.586 176.300 -0.040 0.000 1.063 223 M CA 1.939 57.185 55.300 -0.089 0.000 1.110 223 M CB -0.081 32.430 32.600 -0.149 0.000 1.374 223 M HN 0.167 nan 8.290 nan 0.000 0.411 224 I N -0.203 120.349 120.570 -0.029 0.000 2.202 224 I HA -0.294 3.875 4.170 -0.000 0.000 0.242 224 I C 2.232 178.366 176.117 0.027 0.000 1.091 224 I CA 1.391 62.686 61.300 -0.008 0.000 1.368 224 I CB -0.417 37.578 38.000 -0.009 0.000 1.058 224 I HN 0.317 nan 8.210 nan 0.000 0.410 225 F N 1.199 121.093 119.950 -0.094 0.000 2.000 225 F HA -0.300 4.226 4.527 -0.001 0.000 0.296 225 F C 2.458 178.186 175.800 -0.121 0.000 1.159 225 F CA 2.197 60.138 58.000 -0.098 0.000 1.183 225 F CB -0.566 38.369 39.000 -0.107 0.000 0.959 225 F HN -0.239 nan 8.300 nan 0.000 0.490 226 V N 0.873 120.910 119.914 0.204 0.000 2.370 226 V HA -0.400 3.720 4.120 -0.000 0.000 0.252 226 V C 2.643 178.676 176.094 -0.102 0.000 1.068 226 V CA 1.946 64.232 62.300 -0.024 0.000 1.061 226 V CB -1.741 30.077 31.823 -0.007 0.000 0.656 226 V HN 0.610 nan 8.190 nan 0.000 0.455 227 A N -0.513 122.276 122.820 -0.051 0.000 1.898 227 A HA -0.118 4.201 4.320 -0.000 0.000 0.216 227 A C 2.209 179.772 177.584 -0.035 0.000 1.181 227 A CA 1.650 53.670 52.037 -0.029 0.000 0.620 227 A CB -0.477 18.506 19.000 -0.028 0.000 0.819 227 A HN 0.494 nan 8.150 nan 0.000 0.442 228 L N -0.841 120.325 121.223 -0.096 0.000 2.012 228 L HA -0.231 4.108 4.340 -0.000 0.000 0.210 228 L C 2.910 179.742 176.870 -0.064 0.000 1.073 228 L CA 1.286 56.070 54.840 -0.093 0.000 0.748 228 L CB -0.489 41.471 42.059 -0.165 0.000 0.891 228 L HN 0.307 nan 8.230 nan 0.000 0.431 229 R N -0.225 120.159 120.500 -0.194 0.000 2.083 229 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 229 R C 2.205 178.549 176.300 0.073 0.000 1.137 229 R CA 1.372 57.397 56.100 -0.124 0.000 0.951 229 R CB -1.077 29.047 30.300 -0.294 0.000 0.851 229 R HN 0.257 nan 8.270 nan 0.000 0.434 230 V N 0.558 120.544 119.914 0.119 0.000 2.453 230 V HA -0.276 3.844 4.120 -0.000 0.000 0.252 230 V C 2.086 178.222 176.094 0.070 0.000 1.068 230 V CA 1.745 64.126 62.300 0.135 0.000 1.070 230 V CB -0.733 31.156 31.823 0.111 0.000 0.664 230 V HN 0.254 nan 8.190 nan 0.000 0.461 231 Y N 1.117 121.392 120.300 -0.041 0.000 2.163 231 Y HA -0.167 4.382 4.550 -0.001 0.000 0.288 231 Y C 2.694 178.572 175.900 -0.036 0.000 1.136 231 Y CA 1.659 59.729 58.100 -0.050 0.000 1.147 231 Y CB -0.204 38.229 38.460 -0.046 0.000 0.987 231 Y HN 0.092 nan 8.280 nan 0.000 0.509 232 R N 0.009 120.520 120.500 0.018 0.000 2.083 232 R HA -0.166 4.173 4.340 -0.000 0.000 0.237 232 R C 2.152 178.398 176.300 -0.090 0.000 1.137 232 R CA 1.592 57.659 56.100 -0.054 0.000 0.951 232 R CB -0.284 30.018 30.300 0.003 0.000 0.851 232 R HN 0.302 nan 8.270 nan 0.000 0.434 233 E N 0.547 120.720 120.200 -0.045 0.000 2.085 233 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 233 E C 2.000 178.545 176.600 -0.090 0.000 0.994 233 E CA 1.543 57.912 56.400 -0.053 0.000 0.801 233 E CB -0.279 29.400 29.700 -0.036 0.000 0.743 233 E HN 0.372 nan 8.360 nan 0.000 0.453 234 A N 1.211 123.941 122.820 -0.151 0.000 1.972 234 A HA -0.185 4.134 4.320 -0.000 0.000 0.219 234 A C 2.087 179.626 177.584 -0.074 0.000 1.169 234 A CA 1.456 53.382 52.037 -0.185 0.000 0.635 234 A CB -0.252 18.495 19.000 -0.421 0.000 0.810 234 A HN 0.102 nan 8.150 nan 0.000 0.446 235 K N -0.339 119.939 120.400 -0.204 0.000 2.062 235 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 235 K C 1.526 178.081 176.600 -0.076 0.000 1.051 235 K CA 1.323 57.511 56.287 -0.165 0.000 0.941 235 K CB -0.142 32.198 32.500 -0.266 0.000 0.719 235 K HN 0.565 nan 8.250 nan 0.000 0.440 236 E N 0.663 120.821 120.200 -0.069 0.000 2.510 236 E HA -0.160 4.189 4.350 -0.000 0.000 0.202 236 E C 1.421 178.005 176.600 -0.026 0.000 1.072 236 E CA 0.548 56.925 56.400 -0.040 0.000 0.883 236 E CB 0.145 29.825 29.700 -0.034 0.000 0.818 236 E HN 0.321 nan 8.360 nan 0.000 0.548 237 Q N -0.215 119.577 119.800 -0.012 0.000 2.378 237 Q HA 0.190 4.529 4.340 -0.000 0.000 0.229 237 Q C 1.049 177.047 176.000 -0.004 0.000 0.882 237 Q CA -0.200 55.607 55.803 0.007 0.000 0.936 237 Q CB 0.850 29.617 28.738 0.048 0.000 1.092 237 Q HN 0.277 nan 8.270 nan 0.000 0.535 285 E N 1.310 121.567 120.200 0.096 0.000 2.171 285 E HA -0.171 4.178 4.350 -0.000 0.000 0.197 285 E C 1.580 178.280 176.600 0.166 0.000 0.997 285 E CA 1.286 57.759 56.400 0.121 0.000 0.810 285 E CB -0.203 29.575 29.700 0.130 0.000 0.738 285 E HN 0.567 nan 8.360 nan 0.000 0.467 286 H N 0.387 119.462 119.070 0.008 0.000 2.389 286 H HA 0.019 4.575 4.556 -0.000 0.000 0.299 286 H C 2.065 177.415 175.328 0.036 0.000 1.081 286 H CA 0.975 57.033 56.048 0.018 0.000 1.345 286 H CB 0.251 30.018 29.762 0.008 0.000 1.393 286 H HN 0.108 nan 8.280 nan 0.000 0.520 287 K N 0.746 121.241 120.400 0.159 0.000 2.063 287 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 287 K C 2.449 179.102 176.600 0.088 0.000 1.048 287 K CA 1.033 57.383 56.287 0.106 0.000 0.928 287 K CB -0.012 32.536 32.500 0.081 0.000 0.713 287 K HN 0.162 nan 8.250 nan 0.000 0.442 288 A N 1.362 124.228 122.820 0.077 0.000 1.902 288 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 288 A C 2.110 179.728 177.584 0.057 0.000 1.181 288 A CA 1.195 53.269 52.037 0.062 0.000 0.623 288 A CB -0.612 18.415 19.000 0.044 0.000 0.818 288 A HN 0.157 nan 8.150 nan 0.000 0.443 289 L N -0.776 120.469 121.223 0.037 0.000 2.083 289 L HA -0.176 4.163 4.340 -0.000 0.000 0.209 289 L C 2.674 179.571 176.870 0.045 0.000 1.083 289 L CA 1.800 56.647 54.840 0.012 0.000 0.752 289 L CB -0.436 41.579 42.059 -0.074 0.000 0.899 289 L HN 0.485 nan 8.230 nan 0.000 0.433 290 K N -0.303 120.137 120.400 0.066 0.000 2.062 290 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 290 K C 2.017 178.665 176.600 0.079 0.000 1.051 290 K CA 1.595 57.931 56.287 0.082 0.000 0.941 290 K CB 0.033 32.592 32.500 0.098 0.000 0.719 290 K HN 0.161 nan 8.250 nan 0.000 0.440 291 T N 2.294 116.903 114.554 0.092 0.000 2.665 291 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 291 T C 1.785 176.557 174.700 0.121 0.000 1.035 291 T CA 1.539 63.708 62.100 0.115 0.000 1.151 291 T CB -0.171 68.788 68.868 0.153 0.000 0.862 291 T HN 0.182 nan 8.240 nan 0.000 0.438 292 L N 0.411 121.699 121.223 0.110 0.000 2.083 292 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 292 L C 3.028 179.941 176.870 0.072 0.000 1.083 292 L CA 1.368 56.269 54.840 0.103 0.000 0.752 292 L CB -1.053 41.055 42.059 0.081 0.000 0.899 292 L HN 0.349 nan 8.230 nan 0.000 0.433 293 G N 0.386 109.220 108.800 0.057 0.000 2.422 293 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 293 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 293 G C 1.604 176.527 174.900 0.038 0.000 1.146 293 G CA 0.623 45.744 45.100 0.035 0.000 0.769 293 G HN 0.264 nan 8.290 nan 0.000 0.547 294 I N 0.728 121.328 120.570 0.050 0.000 2.163 294 I HA -0.131 4.039 4.170 -0.000 0.000 0.240 294 I C 2.559 178.710 176.117 0.058 0.000 1.081 294 I CA 0.427 61.755 61.300 0.047 0.000 1.353 294 I CB -0.195 37.833 38.000 0.046 0.000 1.054 294 I HN 0.035 nan 8.210 nan 0.000 0.407 295 I N 0.632 121.242 120.570 0.067 0.000 2.143 295 I HA -0.359 3.811 4.170 -0.000 0.000 0.245 295 I C 2.574 178.759 176.117 0.113 0.000 1.068 295 I CA 2.164 63.510 61.300 0.077 0.000 1.326 295 I CB -0.962 37.102 38.000 0.107 0.000 1.028 295 I HN 0.312 nan 8.210 nan 0.000 0.412 296 M N -0.421 119.230 119.600 0.086 0.000 2.156 296 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 296 M C 2.305 178.691 176.300 0.142 0.000 1.067 296 M CA 1.810 57.161 55.300 0.086 0.000 1.131 296 M CB -0.813 31.800 32.600 0.021 0.000 1.368 296 M HN 0.294 nan 8.290 nan 0.000 0.416 297 G N -0.239 108.617 108.800 0.094 0.000 2.402 297 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.216 297 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.216 297 G C 1.486 176.447 174.900 0.102 0.000 1.162 297 G CA 0.525 45.674 45.100 0.081 0.000 0.777 297 G HN 0.285 nan 8.290 nan 0.000 0.539 298 V N 0.381 120.356 119.914 0.100 0.000 2.407 298 V HA -0.112 4.008 4.120 -0.000 0.000 0.248 298 V C 2.288 178.459 176.094 0.129 0.000 1.055 298 V CA 1.674 64.023 62.300 0.082 0.000 1.049 298 V CB -0.558 31.299 31.823 0.058 0.000 0.662 298 V HN 0.410 nan 8.190 nan 0.000 0.455 299 F N 1.413 121.413 119.950 0.084 0.000 2.134 299 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 299 F C 2.404 178.345 175.800 0.236 0.000 1.097 299 F CA 2.247 60.353 58.000 0.175 0.000 1.264 299 F CB -0.379 38.722 39.000 0.168 0.000 1.001 299 F HN 0.128 nan 8.300 nan 0.000 0.479 300 T N 1.277 116.043 114.554 0.354 0.000 2.777 300 T HA -0.140 4.209 4.350 -0.000 0.000 0.266 300 T C 2.079 176.862 174.700 0.138 0.000 1.040 300 T CA 1.604 63.876 62.100 0.288 0.000 1.141 300 T CB -0.477 68.516 68.868 0.208 0.000 0.868 300 T HN 0.230 nan 8.240 nan 0.000 0.444 301 L N 0.387 121.646 121.223 0.060 0.000 2.056 301 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 301 L C 2.727 179.538 176.870 -0.099 0.000 1.078 301 L CA 0.940 55.774 54.840 -0.011 0.000 0.749 301 L CB -0.508 41.546 42.059 -0.009 0.000 0.901 301 L HN 0.347 nan 8.230 nan 0.000 0.433 302 C N -1.922 117.283 119.300 -0.159 0.000 2.448 302 C HA -0.134 4.325 4.460 -0.000 0.000 0.280 302 C C 2.170 176.829 174.990 -0.552 0.000 1.398 302 C CA 0.358 59.166 59.018 -0.350 0.000 1.774 302 C CB -1.136 26.359 27.740 -0.409 0.000 1.888 302 C HN 0.668 nan 8.230 nan 0.000 0.519 303 W N -1.428 119.674 121.300 -0.329 0.000 2.901 303 W HA 0.275 4.935 4.660 -0.000 0.000 0.281 303 W C 2.022 178.406 176.519 -0.226 0.000 1.167 303 W CA -0.438 56.692 57.345 -0.358 0.000 1.506 303 W CB -0.176 28.997 29.460 -0.479 0.000 0.985 303 W HN 0.021 nan 8.180 nan 0.000 0.590 304 L N 1.935 123.242 121.223 0.140 0.000 2.046 304 L HA -0.001 4.338 4.340 -0.000 0.000 0.208 304 L C -0.799 176.026 176.870 -0.075 0.000 1.077 304 L CA 2.118 57.054 54.840 0.160 0.000 0.747 304 L CB -1.709 40.475 42.059 0.208 0.000 0.896 304 L HN -0.269 nan 8.230 nan 0.000 0.432 305 P HA -0.256 nan 4.420 nan 0.000 0.215 305 P C 1.742 178.689 177.300 -0.588 0.000 1.157 305 P CA 1.685 64.368 63.100 -0.696 0.000 0.874 305 P CB -0.276 30.527 31.700 -1.495 0.000 0.790 306 F N -0.900 118.685 119.950 -0.609 0.000 2.102 306 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 306 F C 1.956 177.408 175.800 -0.580 0.000 1.105 306 F CA 1.558 59.216 58.000 -0.569 0.000 1.239 306 F CB -0.805 37.849 39.000 -0.575 0.000 0.991 306 F HN -0.214 nan 8.300 nan 0.000 0.474 307 F N -0.032 119.732 119.950 -0.310 0.000 2.325 307 F HA -0.101 4.425 4.527 -0.001 0.000 0.299 307 F C 2.139 177.865 175.800 -0.123 0.000 1.090 307 F CA 0.656 58.451 58.000 -0.342 0.000 1.392 307 F CB -0.436 38.185 39.000 -0.631 0.000 1.053 307 F HN -0.035 nan 8.300 nan 0.000 0.521 308 L N -0.781 120.463 121.223 0.035 0.000 2.005 308 L HA -0.197 4.142 4.340 -0.000 0.000 0.207 308 L C 2.418 179.223 176.870 -0.109 0.000 1.072 308 L CA 0.952 55.801 54.840 0.016 0.000 0.744 308 L CB -0.872 41.174 42.059 -0.022 0.000 0.895 308 L HN -0.061 nan 8.230 nan 0.000 0.433 309 V N 0.316 120.105 119.914 -0.209 0.000 2.469 309 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 309 V C 2.206 178.188 176.094 -0.187 0.000 1.064 309 V CA 1.952 64.141 62.300 -0.186 0.000 1.066 309 V CB -0.744 30.951 31.823 -0.212 0.000 0.667 309 V HN 0.482 nan 8.190 nan 0.000 0.461 310 N N 0.079 118.572 118.700 -0.345 0.000 2.120 310 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 310 N C 1.576 177.046 175.510 -0.066 0.000 1.024 310 N CA 1.610 54.530 53.050 -0.218 0.000 0.852 310 N CB -0.168 38.119 38.487 -0.334 0.000 1.003 310 N HN 0.490 nan 8.380 nan 0.000 0.424 311 I N -0.867 119.646 120.570 -0.095 0.000 2.277 311 I HA -0.167 4.002 4.170 -0.000 0.000 0.243 311 I C 1.993 177.867 176.117 -0.405 0.000 1.094 311 I CA 0.368 61.544 61.300 -0.206 0.000 1.393 311 I CB -0.289 37.574 38.000 -0.230 0.000 1.078 311 I HN -0.061 nan 8.210 nan 0.000 0.417 312 V N 1.441 121.160 119.914 -0.325 0.000 2.250 312 V HA -0.386 3.734 4.120 -0.000 0.000 0.253 312 V C 2.280 178.289 176.094 -0.142 0.000 1.065 312 V CA 2.473 64.605 62.300 -0.279 0.000 1.039 312 V CB -0.939 30.812 31.823 -0.121 0.000 0.647 312 V HN 0.470 nan 8.190 nan 0.000 0.446 313 N N -0.117 118.554 118.700 -0.049 0.000 2.137 313 N HA -0.162 4.577 4.740 -0.000 0.000 0.190 313 N C 1.553 177.094 175.510 0.051 0.000 1.017 313 N CA 1.528 54.592 53.050 0.022 0.000 0.859 313 N CB -0.477 38.053 38.487 0.071 0.000 1.002 313 N HN 0.365 nan 8.380 nan 0.000 0.428 314 V N 0.203 120.143 119.914 0.044 0.000 2.469 314 V HA -0.202 3.918 4.120 -0.000 0.000 0.251 314 V C 1.727 178.043 176.094 0.370 0.000 1.064 314 V CA 1.256 63.657 62.300 0.170 0.000 1.066 314 V CB -0.612 31.319 31.823 0.180 0.000 0.667 314 V HN 0.187 nan 8.190 nan 0.000 0.461 315 F N -0.401 119.556 119.950 0.012 0.000 2.179 315 F HA 0.212 4.738 4.527 -0.000 0.000 0.292 315 F C 1.274 177.076 175.800 0.004 0.000 1.089 315 F CA 0.558 58.561 58.000 0.006 0.000 1.295 315 F CB -0.480 38.523 39.000 0.004 0.000 1.041 315 F HN 0.280 nan 8.300 nan 0.000 0.487 316 N N -0.133 118.693 118.700 0.209 0.000 2.648 316 N HA 0.180 4.920 4.740 -0.000 0.000 0.261 316 N C 0.716 176.265 175.510 0.065 0.000 1.138 316 N CA -0.123 52.994 53.050 0.111 0.000 0.804 316 N CB 0.784 39.331 38.487 0.101 0.000 1.237 316 N HN -0.104 nan 8.380 nan 0.000 0.532 317 R N 0.523 121.051 120.500 0.046 0.000 2.127 317 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 317 R C -0.540 175.760 176.300 0.000 0.000 1.134 317 R CA 1.147 57.256 56.100 0.016 0.000 0.975 317 R CB 0.153 30.455 30.300 0.004 0.000 0.865 317 R HN 0.525 nan 8.270 nan 0.000 0.447 318 D N 0.117 120.523 120.400 0.009 0.000 3.008 318 D HA 0.056 4.695 4.640 -0.000 0.000 0.312 318 D C 0.570 176.877 176.300 0.012 0.000 1.361 318 D CA -0.044 53.959 54.000 0.005 0.000 0.858 318 D CB 0.727 41.530 40.800 0.006 0.000 1.098 318 D HN 0.058 nan 8.370 nan 0.000 0.482 319 L N -0.425 120.806 121.223 0.014 0.000 2.609 319 L HA 0.250 4.590 4.340 -0.000 0.000 0.230 319 L C -0.378 176.494 176.870 0.005 0.000 1.087 319 L CA 0.593 55.443 54.840 0.017 0.000 0.874 319 L CB 0.931 43.007 42.059 0.028 0.000 1.114 319 L HN -0.219 nan 8.230 nan 0.000 0.488 320 V N 1.794 121.704 119.914 -0.008 0.000 2.686 320 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 320 V C -2.295 173.750 176.094 -0.082 0.000 1.065 320 V CA -1.172 61.102 62.300 -0.043 0.000 0.894 320 V CB 1.880 33.690 31.823 -0.021 0.000 1.004 320 V HN 0.106 nan 8.190 nan 0.000 0.424 321 P HA 0.185 nan 4.420 nan 0.000 0.271 321 P C 0.260 177.384 177.300 -0.293 0.000 1.226 321 P CA -0.049 62.914 63.100 -0.227 0.000 0.765 321 P CB 0.990 32.494 31.700 -0.326 0.000 0.835 322 D N 2.568 122.921 120.400 -0.079 0.000 2.248 322 D HA -0.208 4.432 4.640 -0.000 0.000 0.191 322 D C 1.806 178.162 176.300 0.093 0.000 1.013 322 D CA 1.559 55.565 54.000 0.010 0.000 0.883 322 D CB -0.272 40.561 40.800 0.055 0.000 0.915 322 D HN 0.649 nan 8.370 nan 0.000 0.448 323 W N 0.671 122.025 121.300 0.091 0.000 2.402 323 W HA -0.068 4.591 4.660 -0.001 0.000 0.286 323 W C 1.791 178.341 176.519 0.052 0.000 1.221 323 W CA 0.002 57.395 57.345 0.079 0.000 1.257 323 W CB -1.102 28.376 29.460 0.030 0.000 1.120 323 W HN -0.016 nan 8.180 nan 0.000 0.551 324 L N 0.388 121.031 121.223 -0.966 0.000 2.179 324 L HA 0.042 4.381 4.340 -0.000 0.000 0.208 324 L C 2.511 179.124 176.870 -0.427 0.000 1.096 324 L CA 1.427 55.671 54.840 -0.992 0.000 0.779 324 L CB -1.190 40.024 42.059 -1.409 0.000 0.922 324 L HN -0.100 nan 8.230 nan 0.000 0.443 325 F N -0.776 118.999 119.950 -0.292 0.000 2.065 325 F HA -0.284 4.243 4.527 -0.001 0.000 0.298 325 F C 2.253 178.128 175.800 0.124 0.000 1.112 325 F CA 2.238 60.217 58.000 -0.036 0.000 1.212 325 F CB -0.288 38.698 39.000 -0.022 0.000 0.975 325 F HN -0.087 nan 8.300 nan 0.000 0.476 326 V N 0.030 120.163 119.914 0.365 0.000 2.307 326 V HA -0.308 3.812 4.120 -0.000 0.000 0.245 326 V C 2.642 178.946 176.094 0.350 0.000 1.045 326 V CA 1.650 64.194 62.300 0.406 0.000 1.024 326 V CB -1.405 30.680 31.823 0.436 0.000 0.651 326 V HN 0.479 nan 8.190 nan 0.000 0.449 327 A N -0.386 122.552 122.820 0.197 0.000 1.903 327 A HA -0.284 4.035 4.320 -0.000 0.000 0.219 327 A C 2.160 179.814 177.584 0.116 0.000 1.191 327 A CA 2.338 54.443 52.037 0.113 0.000 0.638 327 A CB -0.920 18.056 19.000 -0.040 0.000 0.823 327 A HN 0.538 nan 8.150 nan 0.000 0.451 328 F N -0.626 119.327 119.950 0.005 0.000 2.186 328 F HA -0.159 4.368 4.527 -0.001 0.000 0.299 328 F C 2.413 178.051 175.800 -0.269 0.000 1.090 328 F CA 1.100 59.036 58.000 -0.107 0.000 1.307 328 F CB -0.239 38.690 39.000 -0.119 0.000 1.019 328 F HN 0.392 nan 8.300 nan 0.000 0.489 329 N N -0.600 118.060 118.700 -0.067 0.000 2.223 329 N HA -0.216 4.524 4.740 -0.000 0.000 0.185 329 N C 1.561 176.509 175.510 -0.936 0.000 1.016 329 N CA 0.909 53.534 53.050 -0.709 0.000 0.863 329 N CB -0.166 37.990 38.487 -0.552 0.000 0.983 329 N HN 0.227 nan 8.380 nan 0.000 0.429 330 W N 0.500 121.559 121.300 -0.402 0.000 2.584 330 W HA 0.069 4.729 4.660 -0.000 0.000 0.264 330 W C 1.888 178.262 176.519 -0.240 0.000 1.264 330 W CA -0.182 57.033 57.345 -0.217 0.000 1.306 330 W CB -0.186 29.290 29.460 0.027 0.000 1.110 330 W HN 0.142 nan 8.180 nan 0.000 0.606 331 L N 0.356 121.513 121.223 -0.109 0.000 2.141 331 L HA 0.099 4.439 4.340 -0.000 0.000 0.209 331 L C 2.264 178.773 176.870 -0.602 0.000 1.094 331 L CA 2.396 57.111 54.840 -0.208 0.000 0.763 331 L CB -1.243 40.758 42.059 -0.097 0.000 0.908 331 L HN -0.009 nan 8.230 nan 0.000 0.437 332 G N -1.458 106.649 108.800 -1.155 0.000 2.418 332 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 332 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 332 G C 1.522 175.685 174.900 -1.228 0.000 1.158 332 G CA 1.037 44.713 45.100 -2.373 0.000 0.771 332 G HN 0.525 nan 8.290 nan 0.000 0.545 333 Y N 0.896 120.775 120.300 -0.702 0.000 2.200 333 Y HA -0.048 4.501 4.550 -0.000 0.000 0.290 333 Y C 3.268 179.070 175.900 -0.163 0.000 1.137 333 Y CA 0.326 58.229 58.100 -0.328 0.000 1.163 333 Y CB -0.016 38.186 38.460 -0.430 0.000 0.988 333 Y HN 0.288 nan 8.280 nan 0.000 0.518 334 A N 0.613 123.449 122.820 0.026 0.000 1.978 334 A HA -0.292 4.027 4.320 -0.000 0.000 0.220 334 A C 1.807 179.387 177.584 -0.007 0.000 1.170 334 A CA 1.930 53.995 52.037 0.045 0.000 0.636 334 A CB -1.069 17.959 19.000 0.048 0.000 0.810 334 A HN 0.603 nan 8.150 nan 0.000 0.448 335 N N 0.318 118.959 118.700 -0.098 0.000 2.133 335 N HA -0.180 4.560 4.740 -0.000 0.000 0.193 335 N C 1.589 177.136 175.510 0.061 0.000 1.012 335 N CA 1.888 54.912 53.050 -0.044 0.000 0.871 335 N CB -0.314 38.111 38.487 -0.104 0.000 1.011 335 N HN 0.318 nan 8.380 nan 0.000 0.435 336 S N -1.274 114.486 115.700 0.099 0.000 2.528 336 S HA 0.008 4.477 4.470 -0.000 0.000 0.244 336 S C 1.383 176.033 174.600 0.084 0.000 0.982 336 S CA 0.874 59.149 58.200 0.125 0.000 0.953 336 S CB -0.222 63.060 63.200 0.136 0.000 0.754 336 S HN 0.612 nan 8.310 nan 0.000 0.529 337 A N -0.157 122.698 122.820 0.058 0.000 2.343 337 A HA 0.393 4.713 4.320 -0.000 0.000 0.223 337 A C 1.673 179.263 177.584 0.011 0.000 1.214 337 A CA -0.160 51.901 52.037 0.041 0.000 0.900 337 A CB -0.133 18.896 19.000 0.048 0.000 0.942 337 A HN 0.451 nan 8.150 nan 0.000 0.507 338 M N -0.233 119.366 119.600 -0.000 0.000 2.349 338 M HA -0.033 4.446 4.480 -0.000 0.000 0.266 338 M C 1.620 177.857 176.300 -0.104 0.000 1.076 338 M CA 0.692 55.972 55.300 -0.032 0.000 1.126 338 M CB -0.230 32.359 32.600 -0.019 0.000 1.392 338 M HN 0.316 nan 8.290 nan 0.000 0.440 339 N N 0.733 119.351 118.700 -0.137 0.000 2.039 339 N HA -0.090 4.650 4.740 -0.000 0.000 0.193 339 N C -0.895 174.270 175.510 -0.576 0.000 1.044 339 N CA 1.492 54.308 53.050 -0.390 0.000 0.847 339 N CB -1.683 36.650 38.487 -0.256 0.000 1.030 339 N HN 0.119 nan 8.380 nan 0.000 0.422 340 P HA -0.063 nan 4.420 nan 0.000 0.216 340 P C 1.427 178.711 177.300 -0.028 0.000 1.150 340 P CA 0.910 64.003 63.100 -0.012 0.000 0.837 340 P CB 0.070 31.811 31.700 0.068 0.000 0.786 341 I N -1.039 119.497 120.570 -0.058 0.000 2.127 341 I HA -0.251 3.919 4.170 -0.000 0.000 0.241 341 I C 2.273 178.367 176.117 -0.038 0.000 1.075 341 I CA 1.565 62.849 61.300 -0.027 0.000 1.334 341 I CB -0.609 37.377 38.000 -0.023 0.000 1.040 341 I HN -0.134 nan 8.210 nan 0.000 0.405 342 I N -0.313 120.186 120.570 -0.119 0.000 2.264 342 I HA -0.333 3.836 4.170 -0.000 0.000 0.248 342 I C 2.139 178.262 176.117 0.009 0.000 1.111 342 I CA 1.684 62.930 61.300 -0.090 0.000 1.382 342 I CB -0.583 37.325 38.000 -0.153 0.000 1.060 342 I HN 0.264 nan 8.210 nan 0.000 0.418 343 Y N -0.261 120.067 120.300 0.047 0.000 2.651 343 Y HA -0.198 4.352 4.550 -0.000 0.000 0.296 343 Y C 2.554 178.476 175.900 0.036 0.000 1.150 343 Y CA -0.220 57.906 58.100 0.043 0.000 1.348 343 Y CB -0.429 38.057 38.460 0.043 0.000 0.983 343 Y HN 0.278 nan 8.280 nan 0.000 0.555 344 C N -0.195 119.200 119.300 0.158 0.000 2.485 344 C HA -0.085 4.375 4.460 -0.000 0.000 0.283 344 C C 2.447 177.489 174.990 0.086 0.000 1.478 344 C CA 0.483 59.563 59.018 0.104 0.000 1.741 344 C CB -1.322 26.459 27.740 0.068 0.000 1.675 344 C HN 0.493 nan 8.230 nan 0.000 0.573 345 R N 0.360 120.919 120.500 0.099 0.000 2.148 345 R HA -0.039 4.301 4.340 -0.000 0.000 0.227 345 R C 1.538 177.883 176.300 0.074 0.000 1.103 345 R CA 0.628 56.776 56.100 0.081 0.000 0.983 345 R CB -0.090 30.262 30.300 0.087 0.000 0.874 345 R HN 0.421 nan 8.270 nan 0.000 0.451 346 S N 0.000 115.751 115.700 0.085 0.000 2.498 346 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 346 S CA 0.000 58.237 58.200 0.061 0.000 1.107 346 S CB 0.000 63.232 63.200 0.054 0.000 0.593 346 S HN 0.000 nan 8.310 nan 0.000 0.517