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 3oyr_1_A DATA FIRST_RESID 10 DATA SEQUENCE KSGSVDRLVR LAEADMAGVN RLITDRMQSD VAIIPALAEH LIAAGGKRLR DATA SEQUENCE PLMTVAAARL AGADNDHFQK LAAAVEFIHT ATLLHDDVVX XXXXXXXXVA DATA SEQUENCE AHLIWGGAQS VLVGDFLFAR AFELMVETNS MKALEILARA SRVIAEGEVL DATA SEQUENCE QLMRSHDLNL SQAVYLEIIQ AKTAELFAAA SEAGAVSAGV DVAKSEALRD DATA SEQUENCE YGLNLGLAFQ LADDALDYXX XXXXXXXXXX XXXXXXXATL PLLLAIARSG DATA SEQUENCE PREAEFWERA IGXXXXTEAD FRRARELIIG SGALDATLDL AADYADKAKA DATA SEQUENCE ALAMFPANDW REALEELADF AVSR 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.610 176.600 0.017 0.000 0.988 10 K CA 0.000 56.293 56.287 0.011 0.000 0.838 10 K CB 0.000 32.505 32.500 0.009 0.000 1.064 11 S N 1.533 117.252 115.700 0.032 0.000 2.387 11 S HA 0.230 4.692 4.470 -0.015 0.000 0.221 11 S C 0.923 175.582 174.600 0.099 0.000 1.041 11 S CA 1.036 59.268 58.200 0.053 0.000 0.959 11 S CB -0.124 63.114 63.200 0.062 0.000 0.843 11 S HN 1.043 nan 8.310 nan 0.000 0.488 12 G N 1.094 109.950 108.800 0.094 0.000 2.645 12 G HA2 -0.161 3.790 3.960 -0.015 0.000 0.246 12 G HA3 -0.161 3.790 3.960 -0.015 0.000 0.246 12 G C -0.196 174.800 174.900 0.161 0.000 1.322 12 G CA -0.091 45.078 45.100 0.115 0.000 0.898 12 G HN 1.555 nan 8.290 nan 0.000 0.573 13 S N -3.355 112.422 115.700 0.128 0.000 2.587 13 S HA 0.643 5.104 4.470 -0.015 0.000 0.269 13 S C 0.202 174.625 174.600 -0.296 0.000 1.154 13 S CA 0.579 58.751 58.200 -0.047 0.000 0.824 13 S CB 1.462 64.621 63.200 -0.067 0.000 1.118 13 S HN 2.165 nan 8.310 nan 0.000 0.462 14 V N 0.552 120.007 119.914 -0.765 0.000 3.431 14 V HA 0.153 4.264 4.120 -0.015 0.000 0.253 14 V C 1.160 177.092 176.094 -0.270 0.000 1.184 14 V CA 1.571 63.538 62.300 -0.554 0.000 1.104 14 V CB -0.593 30.723 31.823 -0.846 0.000 0.799 14 V HN 0.908 nan 8.190 nan 0.000 0.462 15 D N 0.115 120.363 120.400 -0.253 0.000 2.219 15 D HA -0.148 4.483 4.640 -0.015 0.000 0.205 15 D C 2.188 178.425 176.300 -0.104 0.000 0.970 15 D CA 1.061 54.976 54.000 -0.142 0.000 0.851 15 D CB -0.161 40.573 40.800 -0.111 0.000 0.943 15 D HN 0.349 nan 8.370 nan 0.000 0.488 16 R N 0.192 120.631 120.500 -0.101 0.000 2.075 16 R HA -0.094 4.237 4.340 -0.015 0.000 0.232 16 R C 2.000 178.229 176.300 -0.118 0.000 1.126 16 R CA 0.752 56.792 56.100 -0.099 0.000 0.963 16 R CB -0.246 30.003 30.300 -0.085 0.000 0.858 16 R HN 0.177 nan 8.270 nan 0.000 0.435 17 L N 0.639 121.813 121.223 -0.082 0.000 2.027 17 L HA -0.103 4.228 4.340 -0.015 0.000 0.206 17 L C 2.093 178.944 176.870 -0.031 0.000 1.074 17 L CA 1.441 56.252 54.840 -0.049 0.000 0.745 17 L CB -0.507 41.580 42.059 0.047 0.000 0.898 17 L HN -0.031 nan 8.230 nan 0.000 0.433 18 V N 0.229 120.127 119.914 -0.027 0.000 2.250 18 V HA -0.383 3.728 4.120 -0.015 0.000 0.250 18 V C 2.819 178.896 176.094 -0.029 0.000 1.060 18 V CA 2.397 64.688 62.300 -0.015 0.000 1.030 18 V CB -0.731 31.072 31.823 -0.033 0.000 0.643 18 V HN 0.479 nan 8.190 nan 0.000 0.445 19 R N -0.927 119.535 120.500 -0.064 0.000 2.096 19 R HA -0.074 4.257 4.340 -0.015 0.000 0.235 19 R C 2.322 178.558 176.300 -0.107 0.000 1.127 19 R CA 1.321 57.376 56.100 -0.074 0.000 0.968 19 R CB -0.319 29.930 30.300 -0.085 0.000 0.861 19 R HN 0.441 nan 8.270 nan 0.000 0.440 20 L N -0.257 120.850 121.223 -0.194 0.000 2.141 20 L HA -0.079 4.253 4.340 -0.015 0.000 0.209 20 L C 1.847 178.611 176.870 -0.176 0.000 1.094 20 L CA 0.935 55.553 54.840 -0.370 0.000 0.763 20 L CB -0.184 41.391 42.059 -0.807 0.000 0.908 20 L HN 0.195 nan 8.230 nan 0.000 0.437 21 A N -1.254 121.583 122.820 0.027 0.000 2.370 21 A HA 0.021 4.332 4.320 -0.015 0.000 0.238 21 A C 1.684 179.358 177.584 0.150 0.000 1.289 21 A CA -0.107 52.085 52.037 0.258 0.000 0.885 21 A CB -0.198 18.982 19.000 0.301 0.000 0.961 21 A HN 0.344 nan 8.150 nan 0.000 0.499 22 E N 0.358 120.603 120.200 0.075 0.000 2.021 22 E HA -0.226 4.116 4.350 -0.015 0.000 0.200 22 E C 2.299 178.936 176.600 0.062 0.000 1.015 22 E CA 1.504 57.933 56.400 0.049 0.000 0.824 22 E CB -0.207 29.503 29.700 0.017 0.000 0.762 22 E HN 0.639 nan 8.360 nan 0.000 0.454 23 A N 1.258 124.123 122.820 0.074 0.000 1.972 23 A HA -0.220 4.091 4.320 -0.015 0.000 0.219 23 A C 1.693 179.326 177.584 0.082 0.000 1.169 23 A CA 1.754 53.833 52.037 0.070 0.000 0.635 23 A CB -0.307 18.738 19.000 0.075 0.000 0.810 23 A HN 0.160 nan 8.150 nan 0.000 0.446 24 D N -0.714 119.768 120.400 0.137 0.000 2.137 24 D HA -0.061 4.571 4.640 -0.015 0.000 0.202 24 D C 1.817 178.166 176.300 0.081 0.000 0.970 24 D CA 0.935 55.024 54.000 0.148 0.000 0.837 24 D CB -0.254 40.728 40.800 0.303 0.000 0.981 24 D HN 0.237 nan 8.370 nan 0.000 0.475 25 M N 0.668 120.320 119.600 0.086 0.000 2.460 25 M HA 0.019 4.490 4.480 -0.015 0.000 0.263 25 M C 2.008 178.316 176.300 0.014 0.000 1.071 25 M CA 0.280 55.607 55.300 0.046 0.000 1.096 25 M CB -0.832 31.799 32.600 0.053 0.000 1.408 25 M HN -0.073 nan 8.290 nan 0.000 0.463 26 A N -0.012 122.817 122.820 0.014 0.000 1.872 26 A HA 0.095 4.406 4.320 -0.015 0.000 0.214 26 A C 2.393 179.966 177.584 -0.017 0.000 1.187 26 A CA 1.646 53.684 52.037 0.001 0.000 0.614 26 A CB -1.282 17.722 19.000 0.006 0.000 0.826 26 A HN 0.463 nan 8.150 nan 0.000 0.442 27 G N -0.610 108.172 108.800 -0.030 0.000 2.432 27 G HA2 -0.072 3.879 3.960 -0.015 0.000 0.219 27 G HA3 -0.072 3.879 3.960 -0.015 0.000 0.219 27 G C 1.459 176.308 174.900 -0.086 0.000 1.135 27 G CA 1.237 46.299 45.100 -0.063 0.000 0.767 27 G HN 0.296 nan 8.290 nan 0.000 0.550 28 V N 1.362 121.227 119.914 -0.082 0.000 2.323 28 V HA -0.148 3.963 4.120 -0.015 0.000 0.244 28 V C 2.588 178.629 176.094 -0.089 0.000 1.041 28 V CA 1.685 63.924 62.300 -0.102 0.000 1.025 28 V CB -0.384 31.395 31.823 -0.075 0.000 0.656 28 V HN 0.323 nan 8.190 nan 0.000 0.451 29 N N 0.355 119.024 118.700 -0.050 0.000 2.223 29 N HA -0.187 4.544 4.740 -0.015 0.000 0.185 29 N C 1.947 177.446 175.510 -0.018 0.000 1.016 29 N CA 1.483 54.515 53.050 -0.029 0.000 0.863 29 N CB -0.383 38.099 38.487 -0.009 0.000 0.983 29 N HN 0.489 nan 8.380 nan 0.000 0.429 30 R N 1.381 121.867 120.500 -0.023 0.000 2.070 30 R HA -0.002 4.329 4.340 -0.015 0.000 0.233 30 R C 2.168 178.461 176.300 -0.013 0.000 1.137 30 R CA 1.124 57.216 56.100 -0.014 0.000 0.945 30 R CB -0.664 29.623 30.300 -0.022 0.000 0.845 30 R HN 0.133 nan 8.270 nan 0.000 0.430 31 L N 0.058 121.253 121.223 -0.046 0.000 2.046 31 L HA -0.120 4.212 4.340 -0.015 0.000 0.208 31 L C 2.530 179.376 176.870 -0.041 0.000 1.077 31 L CA 1.293 56.099 54.840 -0.056 0.000 0.747 31 L CB -0.386 41.604 42.059 -0.115 0.000 0.896 31 L HN 0.263 nan 8.230 nan 0.000 0.432 32 I N -0.578 119.941 120.570 -0.085 0.000 2.163 32 I HA -0.315 3.847 4.170 -0.015 0.000 0.243 32 I C 2.495 178.717 176.117 0.176 0.000 1.085 32 I CA 1.732 63.002 61.300 -0.051 0.000 1.347 32 I CB -0.416 37.537 38.000 -0.079 0.000 1.044 32 I HN 0.279 nan 8.210 nan 0.000 0.408 33 T N -0.086 114.530 114.554 0.103 0.000 2.708 33 T HA -0.169 4.172 4.350 -0.015 0.000 0.266 33 T C 1.488 176.261 174.700 0.122 0.000 1.037 33 T CA 1.538 63.704 62.100 0.110 0.000 1.146 33 T CB -0.293 68.612 68.868 0.062 0.000 0.865 33 T HN 0.293 nan 8.240 nan 0.000 0.435 34 D N 0.775 121.235 120.400 0.100 0.000 2.117 34 D HA -0.021 4.610 4.640 -0.015 0.000 0.198 34 D C 2.341 178.726 176.300 0.142 0.000 0.982 34 D CA 0.762 54.818 54.000 0.094 0.000 0.828 34 D CB -0.118 40.716 40.800 0.057 0.000 0.967 34 D HN 0.102 nan 8.370 nan 0.000 0.464 35 R N 0.493 121.122 120.500 0.216 0.000 2.236 35 R HA 0.075 4.407 4.340 -0.015 0.000 0.208 35 R C 2.130 178.607 176.300 0.295 0.000 1.036 35 R CA 0.180 56.447 56.100 0.279 0.000 1.001 35 R CB -0.655 29.876 30.300 0.385 0.000 0.896 35 R HN 0.430 nan 8.270 nan 0.000 0.464 36 M N -0.614 119.177 119.600 0.318 0.000 2.595 36 M HA 0.104 4.575 4.480 -0.015 0.000 0.248 36 M C -0.016 176.380 176.300 0.159 0.000 1.119 36 M CA 0.616 56.034 55.300 0.197 0.000 1.079 36 M CB 0.223 32.919 32.600 0.161 0.000 1.472 36 M HN -0.286 nan 8.290 nan 0.000 0.501 37 Q N 1.909 121.800 119.800 0.152 0.000 2.373 37 Q HA 0.379 4.711 4.340 -0.015 0.000 0.255 37 Q C -0.600 175.464 176.000 0.107 0.000 0.980 37 Q CA 0.216 56.069 55.803 0.083 0.000 0.882 37 Q CB 1.590 30.373 28.738 0.074 0.000 1.249 37 Q HN 0.413 nan 8.270 nan 0.000 0.438 38 S N 0.080 115.786 115.700 0.010 0.000 2.570 38 S HA 0.240 4.701 4.470 -0.015 0.000 0.270 38 S C -0.444 174.149 174.600 -0.013 0.000 1.149 38 S CA -0.656 57.552 58.200 0.013 0.000 0.837 38 S CB 0.976 64.107 63.200 -0.116 0.000 1.124 38 S HN 0.439 nan 8.310 nan 0.000 0.465 39 D N 1.073 121.477 120.400 0.006 0.000 2.371 39 D HA 0.057 4.689 4.640 -0.015 0.000 0.221 39 D C 0.381 176.664 176.300 -0.027 0.000 0.986 39 D CA 0.761 54.758 54.000 -0.006 0.000 0.899 39 D CB -0.017 40.787 40.800 0.007 0.000 0.902 39 D HN 0.251 nan 8.370 nan 0.000 0.530 40 V N 1.620 121.502 119.914 -0.052 0.000 2.339 40 V HA 0.268 4.379 4.120 -0.015 0.000 0.261 40 V C 1.407 177.434 176.094 -0.112 0.000 1.058 40 V CA -0.363 61.890 62.300 -0.079 0.000 0.897 40 V CB 0.823 32.591 31.823 -0.091 0.000 1.052 40 V HN 0.021 nan 8.190 nan 0.000 0.480 41 A N 5.331 128.103 122.820 -0.080 0.000 1.972 41 A HA -0.139 4.173 4.320 -0.015 0.000 0.219 41 A C 1.852 179.379 177.584 -0.095 0.000 1.169 41 A CA 1.979 53.971 52.037 -0.074 0.000 0.635 41 A CB -0.421 18.552 19.000 -0.045 0.000 0.810 41 A HN 1.009 nan 8.150 nan 0.000 0.446 42 I N -2.513 117.993 120.570 -0.107 0.000 2.928 42 I HA -0.040 4.121 4.170 -0.015 0.000 0.266 42 I C 1.806 177.826 176.117 -0.162 0.000 1.234 42 I CA 0.869 62.102 61.300 -0.112 0.000 1.483 42 I CB -0.271 37.670 38.000 -0.099 0.000 1.097 42 I HN 0.262 nan 8.210 nan 0.000 0.455 43 I N 2.078 122.503 120.570 -0.241 0.000 2.113 43 I HA -0.111 4.050 4.170 -0.015 0.000 0.238 43 I C -0.034 175.900 176.117 -0.305 0.000 1.070 43 I CA 1.489 62.556 61.300 -0.387 0.000 1.332 43 I CB -2.088 35.462 38.000 -0.750 0.000 1.044 43 I HN 0.228 nan 8.210 nan 0.000 0.402 44 P HA -0.144 nan 4.420 nan 0.000 0.218 44 P C 1.404 178.669 177.300 -0.058 0.000 1.149 44 P CA 1.862 64.893 63.100 -0.115 0.000 0.817 44 P CB -0.028 31.633 31.700 -0.065 0.000 0.785 45 A N -0.064 122.718 122.820 -0.063 0.000 1.902 45 A HA -0.160 4.152 4.320 -0.015 0.000 0.217 45 A C 2.269 179.843 177.584 -0.017 0.000 1.181 45 A CA 1.488 53.508 52.037 -0.027 0.000 0.623 45 A CB -1.608 17.370 19.000 -0.036 0.000 0.818 45 A HN 0.177 nan 8.150 nan 0.000 0.443 46 L N -0.915 120.271 121.223 -0.060 0.000 2.131 46 L HA 0.071 4.402 4.340 -0.015 0.000 0.206 46 L C 2.753 179.625 176.870 0.003 0.000 1.087 46 L CA 1.498 56.305 54.840 -0.054 0.000 0.767 46 L CB -0.373 41.627 42.059 -0.100 0.000 0.917 46 L HN 0.346 nan 8.230 nan 0.000 0.441 47 A N 0.094 122.900 122.820 -0.022 0.000 1.898 47 A HA -0.235 4.076 4.320 -0.015 0.000 0.216 47 A C 2.124 179.748 177.584 0.068 0.000 1.181 47 A CA 1.602 53.647 52.037 0.013 0.000 0.620 47 A CB -0.634 18.354 19.000 -0.021 0.000 0.819 47 A HN 0.664 nan 8.150 nan 0.000 0.442 48 E N -1.120 119.121 120.200 0.069 0.000 2.204 48 E HA -0.253 4.088 4.350 -0.015 0.000 0.194 48 E C 1.700 178.355 176.600 0.093 0.000 0.989 48 E CA 1.462 57.910 56.400 0.081 0.000 0.824 48 E CB -0.585 29.153 29.700 0.065 0.000 0.756 48 E HN 0.743 nan 8.360 nan 0.000 0.477 49 H N 0.082 119.160 119.070 0.013 0.000 2.352 49 H HA -0.067 4.477 4.556 -0.020 0.000 0.299 49 H C 1.624 176.963 175.328 0.018 0.000 1.097 49 H CA 1.985 58.043 56.048 0.015 0.000 1.311 49 H CB 0.086 29.855 29.762 0.011 0.000 1.377 49 H HN 0.177 nan 8.280 nan 0.000 0.504 50 L N -0.737 120.555 121.223 0.116 0.000 2.162 50 L HA 0.008 4.339 4.340 -0.015 0.000 0.205 50 L C 2.251 179.141 176.870 0.033 0.000 1.086 50 L CA 0.726 55.598 54.840 0.054 0.000 0.778 50 L CB -0.122 41.967 42.059 0.050 0.000 0.928 50 L HN 0.317 nan 8.230 nan 0.000 0.446 51 I N -0.759 119.845 120.570 0.057 0.000 2.141 51 I HA -0.222 3.939 4.170 -0.015 0.000 0.236 51 I C 2.606 178.750 176.117 0.045 0.000 1.071 51 I CA 1.169 62.511 61.300 0.070 0.000 1.345 51 I CB -0.488 37.582 38.000 0.116 0.000 1.066 51 I HN 0.171 nan 8.210 nan 0.000 0.406 52 A N 0.665 123.505 122.820 0.033 0.000 1.972 52 A HA -0.000 4.311 4.320 -0.015 0.000 0.219 52 A C 1.873 179.453 177.584 -0.007 0.000 1.169 52 A CA 1.525 53.572 52.037 0.016 0.000 0.635 52 A CB -0.633 18.376 19.000 0.015 0.000 0.810 52 A HN 0.425 nan 8.150 nan 0.000 0.446 53 A N -0.515 122.283 122.820 -0.035 0.000 3.258 53 A HA 0.531 4.843 4.320 -0.015 0.000 0.275 53 A C 1.160 178.729 177.584 -0.026 0.000 1.452 53 A CA 0.450 52.453 52.037 -0.057 0.000 1.120 53 A CB -0.895 18.019 19.000 -0.143 0.000 1.107 53 A HN 0.623 nan 8.150 nan 0.000 0.651 54 G N -1.379 107.425 108.800 0.006 0.000 2.709 54 G HA2 0.405 4.356 3.960 -0.015 0.000 0.197 54 G HA3 0.405 4.356 3.960 -0.015 0.000 0.197 54 G C 1.159 176.079 174.900 0.034 0.000 1.111 54 G CA 0.869 45.988 45.100 0.031 0.000 0.716 54 G HN 1.597 nan 8.290 nan 0.000 0.754 55 G N 1.119 109.934 108.800 0.026 0.000 4.039 55 G HA2 -0.381 3.570 3.960 -0.015 0.000 0.220 55 G HA3 -0.381 3.570 3.960 -0.015 0.000 0.220 55 G C 1.458 176.372 174.900 0.024 0.000 1.391 55 G CA 1.147 46.260 45.100 0.022 0.000 0.920 55 G HN 0.549 nan 8.290 nan 0.000 0.599 56 K N 0.137 120.555 120.400 0.030 0.000 2.031 56 K HA 0.086 4.398 4.320 -0.015 0.000 0.205 56 K C 1.210 177.818 176.600 0.014 0.000 1.049 56 K CA 0.833 57.135 56.287 0.024 0.000 0.939 56 K CB -0.070 32.450 32.500 0.033 0.000 0.717 56 K HN 0.350 nan 8.250 nan 0.000 0.438 57 R N 0.205 120.710 120.500 0.009 0.000 3.422 57 R HA -0.190 4.142 4.340 -0.015 0.000 0.267 57 R C 0.856 177.139 176.300 -0.029 0.000 1.074 57 R CA 0.323 56.418 56.100 -0.009 0.000 0.718 57 R CB -2.590 27.712 30.300 0.002 0.000 1.157 57 R HN 0.320 nan 8.270 nan 0.000 0.440 58 L N -0.108 121.086 121.223 -0.049 0.000 2.017 58 L HA -0.172 4.159 4.340 -0.015 0.000 0.208 58 L C 2.571 179.420 176.870 -0.035 0.000 1.073 58 L CA 2.010 56.853 54.840 0.005 0.000 0.745 58 L CB -0.215 41.864 42.059 0.034 0.000 0.894 58 L HN 0.295 nan 8.230 nan 0.000 0.432 59 R N -0.346 119.985 120.500 -0.281 0.000 2.073 59 R HA -0.152 4.179 4.340 -0.015 0.000 0.234 59 R C -0.461 175.727 176.300 -0.186 0.000 1.134 59 R CA 1.594 57.441 56.100 -0.422 0.000 0.952 59 R CB -1.504 28.385 30.300 -0.686 0.000 0.850 59 R HN 0.338 nan 8.270 nan 0.000 0.433 60 P HA -0.111 nan 4.420 nan 0.000 0.219 60 P C 1.030 178.327 177.300 -0.005 0.000 1.150 60 P CA 1.098 64.159 63.100 -0.066 0.000 0.814 60 P CB 0.015 31.678 31.700 -0.063 0.000 0.787 61 L N -1.716 119.519 121.223 0.020 0.000 2.042 61 L HA -0.199 4.132 4.340 -0.015 0.000 0.210 61 L C 2.592 179.510 176.870 0.081 0.000 1.076 61 L CA 1.445 56.330 54.840 0.074 0.000 0.749 61 L CB -0.775 41.343 42.059 0.099 0.000 0.893 61 L HN -0.006 nan 8.230 nan 0.000 0.432 62 M N -0.775 118.881 119.600 0.093 0.000 2.082 62 M HA -0.225 4.246 4.480 -0.015 0.000 0.258 62 M C 2.344 178.656 176.300 0.021 0.000 1.069 62 M CA 2.157 57.529 55.300 0.119 0.000 1.102 62 M CB -1.245 31.462 32.600 0.179 0.000 1.336 62 M HN 0.289 nan 8.290 nan 0.000 0.404 63 T N 0.578 115.129 114.554 -0.005 0.000 2.746 63 T HA -0.085 4.257 4.350 -0.015 0.000 0.267 63 T C 2.001 176.654 174.700 -0.079 0.000 1.039 63 T CA 1.304 63.388 62.100 -0.027 0.000 1.142 63 T CB -0.354 68.516 68.868 0.002 0.000 0.866 63 T HN 0.140 nan 8.240 nan 0.000 0.444 64 V N 1.744 121.640 119.914 -0.029 0.000 2.261 64 V HA -0.180 3.931 4.120 -0.015 0.000 0.246 64 V C 2.915 178.709 176.094 -0.500 0.000 1.047 64 V CA 1.812 64.034 62.300 -0.130 0.000 1.015 64 V CB -1.262 30.614 31.823 0.088 0.000 0.642 64 V HN 0.531 nan 8.190 nan 0.000 0.446 65 A N -0.046 122.595 122.820 -0.299 0.000 1.883 65 A HA -0.162 4.149 4.320 -0.015 0.000 0.217 65 A C 2.415 179.693 177.584 -0.510 0.000 1.186 65 A CA 2.354 54.172 52.037 -0.365 0.000 0.624 65 A CB -0.898 18.107 19.000 0.008 0.000 0.822 65 A HN 0.594 nan 8.150 nan 0.000 0.444 66 A N -0.342 122.263 122.820 -0.358 0.000 1.902 66 A HA 0.184 4.495 4.320 -0.015 0.000 0.217 66 A C 2.491 179.796 177.584 -0.465 0.000 1.181 66 A CA 2.077 53.893 52.037 -0.369 0.000 0.623 66 A CB -0.958 17.922 19.000 -0.200 0.000 0.818 66 A HN 1.070 nan 8.150 nan 0.000 0.443 67 A N -0.786 121.708 122.820 -0.544 0.000 1.930 67 A HA -0.093 4.218 4.320 -0.015 0.000 0.217 67 A C 2.218 179.341 177.584 -0.767 0.000 1.175 67 A CA 1.322 52.979 52.037 -0.633 0.000 0.627 67 A CB -0.364 18.107 19.000 -0.882 0.000 0.815 67 A HN 0.351 nan 8.150 nan 0.000 0.443 68 R N -0.936 118.943 120.500 -1.034 0.000 2.066 68 R HA -0.027 4.304 4.340 -0.015 0.000 0.232 68 R C 2.017 177.783 176.300 -0.889 0.000 1.131 68 R CA 1.185 56.591 56.100 -1.156 0.000 0.955 68 R CB -1.365 27.707 30.300 -2.047 0.000 0.851 68 R HN 0.506 nan 8.270 nan 0.000 0.432 69 L N 0.874 121.610 121.223 -0.810 0.000 2.131 69 L HA -0.038 4.293 4.340 -0.015 0.000 0.210 69 L C 1.855 178.496 176.870 -0.382 0.000 1.092 69 L CA 1.867 56.400 54.840 -0.512 0.000 0.759 69 L CB -0.542 41.154 42.059 -0.605 0.000 0.903 69 L HN 0.144 nan 8.230 nan 0.000 0.435 70 A N -1.111 121.482 122.820 -0.379 0.000 2.238 70 A HA 0.403 4.715 4.320 -0.015 0.000 0.208 70 A C 1.481 178.997 177.584 -0.115 0.000 1.177 70 A CA 0.511 52.459 52.037 -0.149 0.000 0.804 70 A CB -0.926 17.999 19.000 -0.125 0.000 0.823 70 A HN 0.766 nan 8.150 nan 0.000 0.482 71 G N -0.968 107.716 108.800 -0.195 0.000 2.291 71 G HA2 0.135 4.086 3.960 -0.015 0.000 0.271 71 G HA3 0.135 4.086 3.960 -0.015 0.000 0.271 71 G C 0.285 175.111 174.900 -0.124 0.000 1.099 71 G CA 0.227 45.246 45.100 -0.136 0.000 0.919 71 G HN 1.586 nan 8.290 nan 0.000 0.496 72 A N -0.077 122.626 122.820 -0.194 0.000 2.524 72 A HA 0.497 4.808 4.320 -0.015 0.000 0.250 72 A C 1.276 178.829 177.584 -0.051 0.000 1.078 72 A CA 0.989 52.954 52.037 -0.121 0.000 0.761 72 A CB 0.162 19.059 19.000 -0.171 0.000 1.012 72 A HN 1.004 nan 8.150 nan 0.000 0.500 73 D N 1.842 122.230 120.400 -0.020 0.000 2.305 73 D HA -0.067 4.564 4.640 -0.015 0.000 0.206 73 D C 0.634 176.930 176.300 -0.007 0.000 0.974 73 D CA 0.628 54.622 54.000 -0.010 0.000 0.871 73 D CB -0.004 40.786 40.800 -0.015 0.000 0.947 73 D HN 0.658 nan 8.370 nan 0.000 0.516 74 N N -0.062 118.632 118.700 -0.009 0.000 2.530 74 N HA 0.070 4.801 4.740 -0.015 0.000 0.283 74 N C -0.193 175.303 175.510 -0.024 0.000 1.238 74 N CA -0.527 52.470 53.050 -0.088 0.000 0.971 74 N CB 1.317 39.654 38.487 -0.250 0.000 1.195 74 N HN -0.220 nan 8.380 nan 0.000 0.583 75 D N -1.339 118.933 120.400 -0.213 0.000 2.360 75 D HA 0.048 4.679 4.640 -0.015 0.000 0.210 75 D C 1.203 177.300 176.300 -0.339 0.000 1.047 75 D CA 0.257 54.088 54.000 -0.282 0.000 0.854 75 D CB -0.035 40.620 40.800 -0.241 0.000 0.936 75 D HN 0.543 nan 8.370 nan 0.000 0.514 76 H N -0.248 118.749 119.070 -0.122 0.000 2.457 76 H HA -0.157 4.390 4.556 -0.015 0.000 0.297 76 H C 1.954 177.204 175.328 -0.130 0.000 1.092 76 H CA 1.232 57.216 56.048 -0.107 0.000 1.309 76 H CB -0.114 29.632 29.762 -0.027 0.000 1.382 76 H HN 0.265 nan 8.280 nan 0.000 0.535 77 F N 0.798 120.762 119.950 0.023 0.000 2.333 77 F HA -0.131 4.387 4.527 -0.015 0.000 0.300 77 F C 1.977 177.736 175.800 -0.068 0.000 1.083 77 F CA 0.697 58.670 58.000 -0.044 0.000 1.395 77 F CB -0.493 38.456 39.000 -0.085 0.000 1.056 77 F HN 0.047 nan 8.300 nan 0.000 0.529 78 Q N 1.030 120.415 119.800 -0.691 0.000 2.119 78 Q HA -0.131 4.200 4.340 -0.015 0.000 0.201 78 Q C 2.089 177.938 176.000 -0.252 0.000 0.972 78 Q CA 1.568 57.081 55.803 -0.484 0.000 0.847 78 Q CB -0.181 28.219 28.738 -0.563 0.000 0.903 78 Q HN 0.550 nan 8.270 nan 0.000 0.433 79 K N 0.393 120.668 120.400 -0.208 0.000 2.097 79 K HA -0.069 4.242 4.320 -0.015 0.000 0.205 79 K C 2.070 178.566 176.600 -0.173 0.000 1.050 79 K CA 0.810 56.996 56.287 -0.168 0.000 0.938 79 K CB -0.003 32.423 32.500 -0.124 0.000 0.718 79 K HN 0.165 nan 8.250 nan 0.000 0.442 80 L N 0.470 121.615 121.223 -0.130 0.000 2.056 80 L HA -0.135 4.196 4.340 -0.015 0.000 0.207 80 L C 2.624 179.412 176.870 -0.136 0.000 1.078 80 L CA 1.025 55.788 54.840 -0.127 0.000 0.749 80 L CB -0.707 41.311 42.059 -0.067 0.000 0.901 80 L HN 0.160 nan 8.230 nan 0.000 0.433 81 A N 0.490 123.252 122.820 -0.097 0.000 1.883 81 A HA -0.206 4.106 4.320 -0.015 0.000 0.217 81 A C 2.578 180.052 177.584 -0.184 0.000 1.186 81 A CA 1.979 53.958 52.037 -0.097 0.000 0.624 81 A CB -0.778 18.204 19.000 -0.029 0.000 0.822 81 A HN 0.397 nan 8.150 nan 0.000 0.444 82 A N -0.221 122.447 122.820 -0.253 0.000 1.902 82 A HA 0.147 4.458 4.320 -0.015 0.000 0.217 82 A C 2.530 179.760 177.584 -0.590 0.000 1.181 82 A CA 2.211 53.990 52.037 -0.431 0.000 0.623 82 A CB -1.100 17.634 19.000 -0.443 0.000 0.818 82 A HN 1.138 nan 8.150 nan 0.000 0.443 83 A N -0.520 122.053 122.820 -0.412 0.000 1.908 83 A HA -0.045 4.266 4.320 -0.015 0.000 0.218 83 A C 2.234 179.687 177.584 -0.218 0.000 1.181 83 A CA 1.880 53.730 52.037 -0.311 0.000 0.627 83 A CB -1.012 17.820 19.000 -0.280 0.000 0.818 83 A HN 0.413 nan 8.150 nan 0.000 0.445 84 V N -0.023 119.769 119.914 -0.202 0.000 2.287 84 V HA -0.270 3.841 4.120 -0.015 0.000 0.248 84 V C 2.628 178.677 176.094 -0.075 0.000 1.053 84 V CA 2.506 64.721 62.300 -0.141 0.000 1.027 84 V CB -0.728 31.006 31.823 -0.149 0.000 0.646 84 V HN 0.701 nan 8.190 nan 0.000 0.447 85 E N -0.007 120.128 120.200 -0.108 0.000 2.110 85 E HA -0.185 4.157 4.350 -0.015 0.000 0.193 85 E C 1.906 178.592 176.600 0.143 0.000 0.988 85 E CA 1.421 57.819 56.400 -0.002 0.000 0.804 85 E CB -0.307 29.351 29.700 -0.070 0.000 0.745 85 E HN 0.499 nan 8.360 nan 0.000 0.458 86 F N 0.241 120.186 119.950 -0.009 0.000 2.134 86 F HA -0.088 4.429 4.527 -0.016 0.000 0.299 86 F C 2.212 178.022 175.800 0.017 0.000 1.097 86 F CA 0.749 58.748 58.000 -0.003 0.000 1.264 86 F CB -0.876 38.103 39.000 -0.035 0.000 1.001 86 F HN 0.086 nan 8.300 nan 0.000 0.479 87 I N -0.886 119.804 120.570 0.199 0.000 2.252 87 I HA -0.323 3.838 4.170 -0.015 0.000 0.245 87 I C 2.567 178.784 176.117 0.168 0.000 1.102 87 I CA 1.561 62.970 61.300 0.182 0.000 1.385 87 I CB -0.543 37.517 38.000 0.100 0.000 1.064 87 I HN 0.104 nan 8.210 nan 0.000 0.414 88 H N 0.851 119.940 119.070 0.030 0.000 2.319 88 H HA -0.157 4.389 4.556 -0.016 0.000 0.299 88 H C 2.173 177.516 175.328 0.025 0.000 1.092 88 H CA 2.381 58.425 56.048 -0.007 0.000 1.302 88 H CB -0.420 29.300 29.762 -0.069 0.000 1.373 88 H HN 0.150 nan 8.280 nan 0.000 0.497 89 T N 0.433 114.922 114.554 -0.108 0.000 2.777 89 T HA -0.064 4.277 4.350 -0.015 0.000 0.266 89 T C 2.274 176.913 174.700 -0.102 0.000 1.040 89 T CA 1.293 63.303 62.100 -0.149 0.000 1.141 89 T CB -0.747 68.132 68.868 0.019 0.000 0.868 89 T HN 0.544 nan 8.240 nan 0.000 0.444 90 A N 2.015 124.814 122.820 -0.035 0.000 1.908 90 A HA -0.177 4.134 4.320 -0.015 0.000 0.218 90 A C 2.648 180.104 177.584 -0.213 0.000 1.181 90 A CA 2.435 54.399 52.037 -0.121 0.000 0.627 90 A CB -1.367 17.629 19.000 -0.007 0.000 0.818 90 A HN 0.649 nan 8.150 nan 0.000 0.445 91 T N -1.582 112.918 114.554 -0.090 0.000 2.821 91 T HA -0.041 4.300 4.350 -0.015 0.000 0.267 91 T C 1.841 176.518 174.700 -0.039 0.000 1.046 91 T CA 1.349 63.422 62.100 -0.045 0.000 1.139 91 T CB -0.590 68.297 68.868 0.031 0.000 0.871 91 T HN 0.298 nan 8.240 nan 0.000 0.454 92 L N 0.330 121.491 121.223 -0.102 0.000 2.046 92 L HA 0.033 4.365 4.340 -0.015 0.000 0.208 92 L C 2.830 179.685 176.870 -0.025 0.000 1.077 92 L CA 1.165 55.955 54.840 -0.082 0.000 0.747 92 L CB -0.662 41.294 42.059 -0.171 0.000 0.896 92 L HN 0.240 nan 8.230 nan 0.000 0.432 93 L N -1.058 120.142 121.223 -0.038 0.000 2.131 93 L HA -0.248 4.084 4.340 -0.015 0.000 0.210 93 L C 2.173 179.130 176.870 0.146 0.000 1.092 93 L CA 1.274 56.128 54.840 0.023 0.000 0.759 93 L CB -0.574 41.480 42.059 -0.009 0.000 0.903 93 L HN 0.375 nan 8.230 nan 0.000 0.435 94 H N -1.609 117.446 119.070 -0.026 0.000 2.539 94 H HA -0.045 4.501 4.556 -0.017 0.000 0.267 94 H C 1.055 176.368 175.328 -0.024 0.000 0.982 94 H CA -0.212 55.817 56.048 -0.032 0.000 1.146 94 H CB 0.477 30.213 29.762 -0.044 0.000 1.382 94 H HN 0.295 nan 8.280 nan 0.000 0.577 95 D N 0.133 120.591 120.400 0.097 0.000 2.262 95 D HA -0.079 4.552 4.640 -0.015 0.000 0.212 95 D C 1.096 177.418 176.300 0.035 0.000 0.964 95 D CA 0.679 54.711 54.000 0.054 0.000 0.875 95 D CB 0.047 40.873 40.800 0.044 0.000 0.996 95 D HN 0.306 nan 8.370 nan 0.000 0.497 96 D N 0.220 120.641 120.400 0.035 0.000 2.324 96 D HA -0.018 4.613 4.640 -0.015 0.000 0.235 96 D C 1.689 177.996 176.300 0.013 0.000 1.095 96 D CA 0.050 54.066 54.000 0.026 0.000 0.871 96 D CB 0.608 41.427 40.800 0.031 0.000 0.906 96 D HN 0.066 nan 8.370 nan 0.000 0.522 97 V N 0.070 119.985 119.914 0.001 0.000 2.649 97 V HA -0.126 3.985 4.120 -0.015 0.000 0.248 97 V C 1.180 177.253 176.094 -0.036 0.000 1.054 97 V CA 0.375 62.660 62.300 -0.025 0.000 1.073 97 V CB 0.086 31.878 31.823 -0.052 0.000 0.699 97 V HN 0.060 nan 8.190 nan 0.000 0.463 109 A N 3.046 125.845 122.820 -0.035 0.000 2.506 109 A HA 0.819 5.130 4.320 -0.015 0.000 0.320 109 A C 1.207 178.745 177.584 -0.077 0.000 1.424 109 A CA 0.493 52.485 52.037 -0.075 0.000 1.044 109 A CB 0.929 19.878 19.000 -0.085 0.000 1.140 109 A HN 1.465 nan 8.150 nan 0.000 0.538 110 A N 2.564 125.355 122.820 -0.049 0.000 1.832 110 A HA 0.123 4.434 4.320 -0.015 0.000 0.214 110 A C 1.084 178.684 177.584 0.028 0.000 1.204 110 A CA 1.489 53.536 52.037 0.016 0.000 0.606 110 A CB -1.049 18.005 19.000 0.090 0.000 0.849 110 A HN 1.004 nan 8.150 nan 0.000 0.445 111 H N -1.860 117.204 119.070 -0.009 0.000 2.547 111 H HA 0.638 5.187 4.556 -0.012 0.000 0.362 111 H C -0.465 174.856 175.328 -0.011 0.000 1.181 111 H CA -0.998 55.044 56.048 -0.010 0.000 1.376 111 H CB 0.334 30.095 29.762 -0.001 0.000 1.488 111 H HN 0.230 nan 8.280 nan 0.000 0.583 112 L N 2.176 123.430 121.223 0.052 0.000 2.371 112 L HA 0.167 4.498 4.340 -0.015 0.000 0.272 112 L C 0.362 177.245 176.870 0.021 0.000 1.124 112 L CA -0.817 54.016 54.840 -0.011 0.000 0.816 112 L CB 0.474 42.517 42.059 -0.027 0.000 1.129 112 L HN 0.626 nan 8.230 nan 0.000 0.448 113 I N -1.208 119.361 120.570 -0.002 0.000 3.194 113 I HA 0.058 4.220 4.170 -0.015 0.000 0.283 113 I C -0.119 176.058 176.117 0.101 0.000 1.199 113 I CA -0.238 61.101 61.300 0.064 0.000 1.328 113 I CB 0.102 38.133 38.000 0.053 0.000 1.404 113 I HN 0.503 nan 8.210 nan 0.000 0.618 114 W N 4.453 125.760 121.300 0.012 0.000 2.223 114 W HA 0.407 5.053 4.660 -0.024 0.000 0.334 114 W C 1.331 177.847 176.519 -0.006 0.000 1.334 114 W CA 1.486 58.834 57.345 0.006 0.000 1.246 114 W CB 0.463 29.926 29.460 0.004 0.000 1.184 114 W HN 1.044 nan 8.180 nan 0.000 0.563 115 G N 3.078 111.371 108.800 -0.846 0.000 2.205 115 G HA2 -0.341 3.610 3.960 -0.015 0.000 0.261 115 G HA3 -0.341 3.610 3.960 -0.015 0.000 0.261 115 G C 1.009 175.722 174.900 -0.312 0.000 0.980 115 G CA 0.440 45.143 45.100 -0.662 0.000 0.632 115 G HN 1.233 nan 8.290 nan 0.000 0.533 116 G N 0.788 109.462 108.800 -0.210 0.000 2.421 116 G HA2 0.179 4.130 3.960 -0.015 0.000 0.216 116 G HA3 0.179 4.130 3.960 -0.015 0.000 0.216 116 G C 2.038 176.857 174.900 -0.136 0.000 1.171 116 G CA 2.782 47.808 45.100 -0.123 0.000 0.775 116 G HN 1.611 nan 8.290 nan 0.000 0.543 117 A N 1.297 124.012 122.820 -0.175 0.000 1.883 117 A HA -0.156 4.155 4.320 -0.015 0.000 0.217 117 A C 2.429 179.931 177.584 -0.136 0.000 1.186 117 A CA 2.212 54.161 52.037 -0.146 0.000 0.624 117 A CB -0.582 18.326 19.000 -0.153 0.000 0.822 117 A HN 0.572 nan 8.150 nan 0.000 0.444 118 Q N -0.690 118.997 119.800 -0.187 0.000 2.124 118 Q HA -0.118 4.213 4.340 -0.015 0.000 0.202 118 Q C 2.182 178.128 176.000 -0.090 0.000 0.977 118 Q CA 1.759 57.471 55.803 -0.152 0.000 0.850 118 Q CB -0.592 28.025 28.738 -0.202 0.000 0.901 118 Q HN 0.487 nan 8.270 nan 0.000 0.429 119 S N 1.066 116.718 115.700 -0.080 0.000 2.368 119 S HA -0.109 4.352 4.470 -0.015 0.000 0.225 119 S C 2.191 176.851 174.600 0.100 0.000 1.030 119 S CA 1.296 59.494 58.200 -0.003 0.000 0.999 119 S CB -0.294 62.904 63.200 -0.003 0.000 0.844 119 S HN 0.237 nan 8.310 nan 0.000 0.459 120 V N 2.061 122.000 119.914 0.043 0.000 2.255 120 V HA -0.190 3.921 4.120 -0.015 0.000 0.247 120 V C 2.139 178.347 176.094 0.191 0.000 1.051 120 V CA 1.760 64.083 62.300 0.039 0.000 1.018 120 V CB -0.715 31.032 31.823 -0.128 0.000 0.641 120 V HN 0.423 nan 8.190 nan 0.000 0.445 121 L N -0.769 120.495 121.223 0.068 0.000 2.131 121 L HA -0.058 4.273 4.340 -0.015 0.000 0.206 121 L C 2.399 179.324 176.870 0.092 0.000 1.087 121 L CA 0.642 55.524 54.840 0.069 0.000 0.767 121 L CB -0.595 41.468 42.059 0.007 0.000 0.917 121 L HN 0.163 nan 8.230 nan 0.000 0.441 122 V N 0.429 120.367 119.914 0.041 0.000 2.427 122 V HA -0.170 3.941 4.120 -0.015 0.000 0.248 122 V C 2.665 178.808 176.094 0.083 0.000 1.051 122 V CA 1.900 64.212 62.300 0.021 0.000 1.048 122 V CB -1.249 30.535 31.823 -0.063 0.000 0.666 122 V HN 0.550 nan 8.190 nan 0.000 0.456 123 G N 0.103 108.934 108.800 0.051 0.000 2.491 123 G HA2 -0.309 3.642 3.960 -0.015 0.000 0.218 123 G HA3 -0.309 3.642 3.960 -0.015 0.000 0.218 123 G C 1.222 176.105 174.900 -0.028 0.000 1.180 123 G CA 1.257 46.282 45.100 -0.126 0.000 0.774 123 G HN 0.502 nan 8.290 nan 0.000 0.562 124 D N -0.045 120.439 120.400 0.139 0.000 2.123 124 D HA -0.126 4.505 4.640 -0.015 0.000 0.196 124 D C 1.960 178.363 176.300 0.172 0.000 0.992 124 D CA 0.714 54.810 54.000 0.161 0.000 0.833 124 D CB -0.483 40.409 40.800 0.154 0.000 0.954 124 D HN 0.335 nan 8.370 nan 0.000 0.455 125 F N 1.254 121.211 119.950 0.011 0.000 2.069 125 F HA -0.197 4.321 4.527 -0.016 0.000 0.298 125 F C 2.140 177.898 175.800 -0.070 0.000 1.113 125 F CA 1.399 59.379 58.000 -0.033 0.000 1.214 125 F CB -0.289 38.667 39.000 -0.073 0.000 0.978 125 F HN -0.102 nan 8.300 nan 0.000 0.474 126 L N -1.067 120.193 121.223 0.061 0.000 2.093 126 L HA -0.196 4.135 4.340 -0.015 0.000 0.208 126 L C 2.414 179.256 176.870 -0.048 0.000 1.085 126 L CA 1.305 56.042 54.840 -0.172 0.000 0.755 126 L CB -0.877 41.125 42.059 -0.095 0.000 0.904 126 L HN 0.233 nan 8.230 nan 0.000 0.435 127 F N 0.916 120.837 119.950 -0.048 0.000 2.095 127 F HA -0.274 4.244 4.527 -0.015 0.000 0.298 127 F C 2.450 178.333 175.800 0.138 0.000 1.104 127 F CA 1.482 59.524 58.000 0.071 0.000 1.232 127 F CB -0.245 38.778 39.000 0.038 0.000 0.987 127 F HN 0.003 nan 8.300 nan 0.000 0.475 128 A N 0.178 123.054 122.820 0.094 0.000 1.898 128 A HA -0.146 4.165 4.320 -0.015 0.000 0.216 128 A C 2.248 179.767 177.584 -0.109 0.000 1.181 128 A CA 1.252 53.274 52.037 -0.025 0.000 0.620 128 A CB -0.593 18.375 19.000 -0.053 0.000 0.819 128 A HN 0.260 nan 8.150 nan 0.000 0.442 129 R N -0.035 120.287 120.500 -0.296 0.000 2.105 129 R HA -0.088 4.243 4.340 -0.015 0.000 0.239 129 R C 2.363 178.667 176.300 0.006 0.000 1.135 129 R CA 1.476 57.407 56.100 -0.282 0.000 0.967 129 R CB -1.390 28.551 30.300 -0.598 0.000 0.861 129 R HN 0.527 nan 8.270 nan 0.000 0.442 130 A N -0.334 122.528 122.820 0.069 0.000 1.908 130 A HA -0.153 4.158 4.320 -0.015 0.000 0.218 130 A C 2.127 179.586 177.584 -0.209 0.000 1.181 130 A CA 1.387 53.432 52.037 0.012 0.000 0.627 130 A CB -0.684 18.251 19.000 -0.108 0.000 0.818 130 A HN 0.267 nan 8.150 nan 0.000 0.445 131 F N 0.068 119.894 119.950 -0.207 0.000 2.259 131 F HA -0.042 4.475 4.527 -0.016 0.000 0.298 131 F C 2.418 178.141 175.800 -0.128 0.000 1.088 131 F CA 1.466 59.350 58.000 -0.193 0.000 1.358 131 F CB -0.267 38.587 39.000 -0.243 0.000 1.040 131 F HN 0.296 nan 8.300 nan 0.000 0.505 132 E N 0.268 120.492 120.200 0.040 0.000 2.085 132 E HA -0.232 4.109 4.350 -0.015 0.000 0.194 132 E C 2.337 178.918 176.600 -0.031 0.000 0.994 132 E CA 1.088 57.484 56.400 -0.007 0.000 0.801 132 E CB -0.375 29.305 29.700 -0.034 0.000 0.743 132 E HN 0.402 nan 8.360 nan 0.000 0.453 133 L N 0.370 121.569 121.223 -0.040 0.000 2.046 133 L HA -0.190 4.141 4.340 -0.015 0.000 0.208 133 L C 2.497 179.301 176.870 -0.110 0.000 1.077 133 L CA 1.045 55.847 54.840 -0.062 0.000 0.747 133 L CB -0.118 41.904 42.059 -0.063 0.000 0.896 133 L HN 0.267 nan 8.230 nan 0.000 0.432 134 M N -1.600 117.909 119.600 -0.152 0.000 2.159 134 M HA -0.197 4.275 4.480 -0.015 0.000 0.263 134 M C 2.179 178.404 176.300 -0.124 0.000 1.063 134 M CA 1.188 56.385 55.300 -0.173 0.000 1.110 134 M CB -0.315 32.126 32.600 -0.264 0.000 1.374 134 M HN 0.114 nan 8.290 nan 0.000 0.411 135 V N 0.790 120.658 119.914 -0.077 0.000 2.392 135 V HA -0.267 3.845 4.120 -0.015 0.000 0.249 135 V C 1.987 178.033 176.094 -0.080 0.000 1.059 135 V CA 1.895 64.161 62.300 -0.057 0.000 1.051 135 V CB -0.743 31.066 31.823 -0.022 0.000 0.658 135 V HN 0.503 nan 8.190 nan 0.000 0.455 136 E N 0.207 120.359 120.200 -0.081 0.000 2.209 136 E HA -0.220 4.121 4.350 -0.015 0.000 0.196 136 E C 2.168 178.682 176.600 -0.143 0.000 0.993 136 E CA 1.728 58.079 56.400 -0.083 0.000 0.819 136 E CB -0.247 29.416 29.700 -0.061 0.000 0.745 136 E HN 0.840 nan 8.360 nan 0.000 0.477 137 T N -1.730 112.691 114.554 -0.221 0.000 3.088 137 T HA -0.032 4.309 4.350 -0.015 0.000 0.259 137 T C 0.971 175.359 174.700 -0.520 0.000 1.122 137 T CA 0.191 62.001 62.100 -0.483 0.000 1.095 137 T CB 0.033 68.654 68.868 -0.412 0.000 0.930 137 T HN 0.034 nan 8.240 nan 0.000 0.508 138 N N 0.811 119.359 118.700 -0.252 0.000 2.708 138 N HA -0.158 4.573 4.740 -0.015 0.000 0.251 138 N C -0.355 175.070 175.510 -0.142 0.000 1.123 138 N CA 1.046 54.000 53.050 -0.160 0.000 0.739 138 N CB -1.551 36.864 38.487 -0.120 0.000 1.113 138 N HN 0.593 nan 8.380 nan 0.000 0.561 139 S N 0.363 115.966 115.700 -0.163 0.000 2.464 139 S HA 0.361 4.822 4.470 -0.015 0.000 0.313 139 S C 1.229 175.792 174.600 -0.063 0.000 1.078 139 S CA -0.510 57.629 58.200 -0.102 0.000 1.096 139 S CB 0.694 63.832 63.200 -0.104 0.000 1.032 139 S HN 0.254 nan 8.310 nan 0.000 0.498 140 M N 5.302 124.880 119.600 -0.037 0.000 2.229 140 M HA 0.079 4.550 4.480 -0.015 0.000 0.264 140 M C 1.968 178.264 176.300 -0.008 0.000 1.063 140 M CA 1.596 56.886 55.300 -0.017 0.000 1.114 140 M CB -0.184 32.411 32.600 -0.007 0.000 1.387 140 M HN 0.424 nan 8.290 nan 0.000 0.420 141 K N 0.083 120.477 120.400 -0.009 0.000 2.057 141 K HA -0.001 4.311 4.320 -0.015 0.000 0.207 141 K C 1.925 178.520 176.600 -0.009 0.000 1.049 141 K CA 1.570 57.856 56.287 -0.002 0.000 0.931 141 K CB -0.729 31.772 32.500 0.002 0.000 0.714 141 K HN 0.439 nan 8.250 nan 0.000 0.440 142 A N 0.932 123.736 122.820 -0.027 0.000 1.902 142 A HA -0.138 4.173 4.320 -0.015 0.000 0.217 142 A C 2.377 179.923 177.584 -0.063 0.000 1.181 142 A CA 1.290 53.299 52.037 -0.047 0.000 0.623 142 A CB -0.594 18.366 19.000 -0.066 0.000 0.818 142 A HN 0.250 nan 8.150 nan 0.000 0.443 143 L N -0.545 120.646 121.223 -0.054 0.000 2.046 143 L HA -0.198 4.134 4.340 -0.015 0.000 0.208 143 L C 2.700 179.598 176.870 0.047 0.000 1.077 143 L CA 1.799 56.622 54.840 -0.029 0.000 0.747 143 L CB -0.346 41.728 42.059 0.024 0.000 0.896 143 L HN 0.499 nan 8.230 nan 0.000 0.432 144 E N 0.538 120.761 120.200 0.038 0.000 2.051 144 E HA -0.243 4.098 4.350 -0.015 0.000 0.192 144 E C 2.301 178.933 176.600 0.052 0.000 0.991 144 E CA 1.637 58.069 56.400 0.053 0.000 0.799 144 E CB -0.124 29.596 29.700 0.034 0.000 0.748 144 E HN 0.497 nan 8.360 nan 0.000 0.449 145 I N 0.675 121.259 120.570 0.024 0.000 2.163 145 I HA -0.315 3.846 4.170 -0.015 0.000 0.243 145 I C 2.537 178.667 176.117 0.022 0.000 1.085 145 I CA 1.022 62.334 61.300 0.020 0.000 1.347 145 I CB -0.172 37.830 38.000 0.003 0.000 1.044 145 I HN 0.121 nan 8.210 nan 0.000 0.408 146 L N -0.057 121.157 121.223 -0.015 0.000 2.240 146 L HA -0.054 4.277 4.340 -0.015 0.000 0.211 146 L C 2.656 179.591 176.870 0.109 0.000 1.106 146 L CA 0.852 55.665 54.840 -0.045 0.000 0.793 146 L CB -0.514 41.399 42.059 -0.242 0.000 0.927 146 L HN 0.192 nan 8.230 nan 0.000 0.446 147 A N 0.031 122.991 122.820 0.234 0.000 1.873 147 A HA -0.217 4.094 4.320 -0.015 0.000 0.215 147 A C 2.412 180.131 177.584 0.225 0.000 1.186 147 A CA 1.500 53.765 52.037 0.380 0.000 0.616 147 A CB -0.483 18.704 19.000 0.313 0.000 0.823 147 A HN 0.290 nan 8.150 nan 0.000 0.442 148 R N -0.421 120.164 120.500 0.142 0.000 2.094 148 R HA -0.178 4.154 4.340 -0.015 0.000 0.239 148 R C 2.385 178.749 176.300 0.106 0.000 1.137 148 R CA 1.639 57.800 56.100 0.102 0.000 0.943 148 R CB -0.465 29.879 30.300 0.072 0.000 0.850 148 R HN 0.465 nan 8.270 nan 0.000 0.433 149 A N 0.133 123.014 122.820 0.102 0.000 1.892 149 A HA -0.203 4.109 4.320 -0.015 0.000 0.218 149 A C 2.227 179.890 177.584 0.132 0.000 1.188 149 A CA 2.180 54.273 52.037 0.093 0.000 0.631 149 A CB -0.784 18.255 19.000 0.064 0.000 0.822 149 A HN 0.454 nan 8.150 nan 0.000 0.447 150 S N -0.801 115.026 115.700 0.211 0.000 2.374 150 S HA -0.211 4.250 4.470 -0.015 0.000 0.227 150 S C 2.155 176.876 174.600 0.202 0.000 1.037 150 S CA 1.366 59.751 58.200 0.307 0.000 1.024 150 S CB -0.416 63.145 63.200 0.601 0.000 0.861 150 S HN 0.596 nan 8.310 nan 0.000 0.456 151 R N 1.128 121.727 120.500 0.166 0.000 2.073 151 R HA -0.080 4.251 4.340 -0.015 0.000 0.234 151 R C 2.141 178.482 176.300 0.069 0.000 1.134 151 R CA 1.554 57.712 56.100 0.097 0.000 0.952 151 R CB -0.818 29.532 30.300 0.084 0.000 0.850 151 R HN 0.352 nan 8.270 nan 0.000 0.433 152 V N 1.510 121.466 119.914 0.070 0.000 2.343 152 V HA -0.245 3.866 4.120 -0.015 0.000 0.247 152 V C 2.498 178.621 176.094 0.047 0.000 1.051 152 V CA 1.738 64.069 62.300 0.051 0.000 1.036 152 V CB -0.395 31.458 31.823 0.049 0.000 0.654 152 V HN 0.287 nan 8.190 nan 0.000 0.451 153 I N 0.495 121.103 120.570 0.063 0.000 2.179 153 I HA -0.260 3.901 4.170 -0.015 0.000 0.242 153 I C 2.692 178.835 176.117 0.044 0.000 1.088 153 I CA 1.595 62.930 61.300 0.058 0.000 1.357 153 I CB -0.615 37.435 38.000 0.083 0.000 1.051 153 I HN 0.292 nan 8.210 nan 0.000 0.409 154 A N 0.429 123.274 122.820 0.041 0.000 1.908 154 A HA -0.243 4.068 4.320 -0.015 0.000 0.218 154 A C 2.201 179.794 177.584 0.016 0.000 1.181 154 A CA 1.831 53.879 52.037 0.018 0.000 0.627 154 A CB -0.631 18.366 19.000 -0.004 0.000 0.818 154 A HN 0.465 nan 8.150 nan 0.000 0.445 155 E N -0.745 119.467 120.200 0.020 0.000 2.077 155 E HA -0.122 4.219 4.350 -0.015 0.000 0.193 155 E C 2.163 178.771 176.600 0.015 0.000 0.989 155 E CA 0.796 57.206 56.400 0.017 0.000 0.800 155 E CB -0.407 29.305 29.700 0.019 0.000 0.746 155 E HN 0.615 nan 8.360 nan 0.000 0.452 156 G N 1.100 109.909 108.800 0.015 0.000 2.440 156 G HA2 -0.301 3.650 3.960 -0.015 0.000 0.218 156 G HA3 -0.301 3.650 3.960 -0.015 0.000 0.218 156 G C 1.348 176.252 174.900 0.008 0.000 1.154 156 G CA 0.780 45.882 45.100 0.005 0.000 0.767 156 G HN 0.207 nan 8.290 nan 0.000 0.552 157 E N -0.381 119.829 120.200 0.017 0.000 2.107 157 E HA -0.032 4.309 4.350 -0.015 0.000 0.191 157 E C 2.755 179.368 176.600 0.021 0.000 0.982 157 E CA 0.602 57.015 56.400 0.022 0.000 0.809 157 E CB 0.004 29.721 29.700 0.029 0.000 0.756 157 E HN 0.289 nan 8.360 nan 0.000 0.459 158 V N 1.207 121.131 119.914 0.017 0.000 2.343 158 V HA -0.238 3.873 4.120 -0.015 0.000 0.247 158 V C 2.247 178.356 176.094 0.026 0.000 1.051 158 V CA 1.280 63.590 62.300 0.017 0.000 1.036 158 V CB -0.358 31.471 31.823 0.010 0.000 0.654 158 V HN 0.259 nan 8.190 nan 0.000 0.451 159 L N 0.017 121.254 121.223 0.024 0.000 2.046 159 L HA -0.207 4.124 4.340 -0.015 0.000 0.208 159 L C 2.474 179.366 176.870 0.038 0.000 1.077 159 L CA 2.065 56.922 54.840 0.029 0.000 0.747 159 L CB -0.871 41.200 42.059 0.019 0.000 0.896 159 L HN 0.370 nan 8.230 nan 0.000 0.432 160 Q N -1.285 118.534 119.800 0.031 0.000 2.170 160 Q HA -0.214 4.117 4.340 -0.015 0.000 0.203 160 Q C 2.181 178.217 176.000 0.061 0.000 0.976 160 Q CA 1.635 57.464 55.803 0.043 0.000 0.858 160 Q CB -0.046 28.712 28.738 0.032 0.000 0.907 160 Q HN 0.481 nan 8.270 nan 0.000 0.433 161 L N 0.553 121.809 121.223 0.055 0.000 2.131 161 L HA -0.074 4.257 4.340 -0.015 0.000 0.206 161 L C 2.298 179.221 176.870 0.088 0.000 1.087 161 L CA 1.247 56.124 54.840 0.063 0.000 0.767 161 L CB -0.254 41.830 42.059 0.042 0.000 0.917 161 L HN 0.354 nan 8.230 nan 0.000 0.441 162 M N -2.785 116.866 119.600 0.084 0.000 2.619 162 M HA 0.055 4.527 4.480 -0.015 0.000 0.251 162 M C 0.664 177.075 176.300 0.185 0.000 1.106 162 M CA 1.115 56.486 55.300 0.117 0.000 1.086 162 M CB -0.015 32.633 32.600 0.080 0.000 1.465 162 M HN -0.042 nan 8.290 nan 0.000 0.506 163 R N -0.101 120.477 120.500 0.129 0.000 2.629 163 R HA 0.342 4.674 4.340 -0.015 0.000 0.386 163 R C 1.172 177.485 176.300 0.023 0.000 1.071 163 R CA 0.019 56.152 56.100 0.054 0.000 1.104 163 R CB -0.057 30.265 30.300 0.037 0.000 1.370 163 R HN 0.321 nan 8.270 nan 0.000 0.574 164 S N 0.539 116.302 115.700 0.105 0.000 2.387 164 S HA -0.141 4.320 4.470 -0.015 0.000 0.226 164 S C 1.694 176.345 174.600 0.085 0.000 1.026 164 S CA 1.475 59.732 58.200 0.095 0.000 0.972 164 S CB 0.024 63.288 63.200 0.107 0.000 0.814 164 S HN 0.700 nan 8.310 nan 0.000 0.477 165 H N -0.282 118.822 119.070 0.056 0.000 2.502 165 H HA 0.261 4.808 4.556 -0.016 0.000 0.283 165 H C 0.594 175.960 175.328 0.062 0.000 1.015 165 H CA 0.607 56.688 56.048 0.055 0.000 1.298 165 H CB -0.314 29.480 29.762 0.054 0.000 1.411 165 H HN 0.153 nan 8.280 nan 0.000 0.556 166 D N 1.223 121.220 120.400 -0.672 0.000 2.401 166 D HA -0.021 4.610 4.640 -0.015 0.000 0.254 166 D C 1.314 177.497 176.300 -0.195 0.000 1.192 166 D CA 0.092 53.704 54.000 -0.646 0.000 0.885 166 D CB 1.149 41.648 40.800 -0.502 0.000 1.147 166 D HN 0.527 nan 8.370 nan 0.000 0.478 167 L N 2.838 124.010 121.223 -0.085 0.000 2.131 167 L HA 0.119 4.450 4.340 -0.015 0.000 0.206 167 L C 1.359 178.226 176.870 -0.006 0.000 1.087 167 L CA 0.719 55.560 54.840 0.000 0.000 0.767 167 L CB -0.302 41.809 42.059 0.086 0.000 0.917 167 L HN 0.106 nan 8.230 nan 0.000 0.441 168 N N 0.077 118.773 118.700 -0.008 0.000 2.453 168 N HA 0.256 4.988 4.740 -0.015 0.000 0.270 168 N C -0.678 174.831 175.510 -0.002 0.000 1.195 168 N CA -0.320 52.732 53.050 0.003 0.000 0.902 168 N CB 0.170 38.670 38.487 0.021 0.000 1.186 168 N HN 0.145 nan 8.380 nan 0.000 0.510 169 L N 1.312 122.527 121.223 -0.013 0.000 2.360 169 L HA 0.307 4.638 4.340 -0.015 0.000 0.276 169 L C 0.576 177.461 176.870 0.025 0.000 1.121 169 L CA -0.144 54.702 54.840 0.011 0.000 0.845 169 L CB 0.458 42.532 42.059 0.024 0.000 1.143 169 L HN 0.223 nan 8.230 nan 0.000 0.452 170 S N 2.985 118.710 115.700 0.042 0.000 2.600 170 S HA 0.079 4.540 4.470 -0.015 0.000 0.265 170 S C 0.861 175.507 174.600 0.077 0.000 1.325 170 S CA 0.169 58.396 58.200 0.045 0.000 1.002 170 S CB 0.865 64.091 63.200 0.043 0.000 0.921 170 S HN 0.828 nan 8.310 nan 0.000 0.554 171 Q N 1.423 121.263 119.800 0.067 0.000 2.084 171 Q HA -0.136 4.195 4.340 -0.015 0.000 0.202 171 Q C 2.222 178.307 176.000 0.143 0.000 0.978 171 Q CA 1.663 57.528 55.803 0.103 0.000 0.844 171 Q CB -0.811 27.971 28.738 0.073 0.000 0.898 171 Q HN 0.951 nan 8.270 nan 0.000 0.426 172 A N 0.023 122.902 122.820 0.100 0.000 1.865 172 A HA -0.177 4.134 4.320 -0.015 0.000 0.217 172 A C 2.231 179.868 177.584 0.087 0.000 1.191 172 A CA 1.815 53.905 52.037 0.089 0.000 0.623 172 A CB -0.959 18.079 19.000 0.063 0.000 0.826 172 A HN 0.321 nan 8.150 nan 0.000 0.444 173 V N -1.532 118.434 119.914 0.087 0.000 2.343 173 V HA -0.275 3.836 4.120 -0.015 0.000 0.247 173 V C 2.362 178.508 176.094 0.086 0.000 1.051 173 V CA 2.088 64.433 62.300 0.074 0.000 1.036 173 V CB -1.083 30.781 31.823 0.069 0.000 0.654 173 V HN 0.689 nan 8.190 nan 0.000 0.451 174 Y N 0.470 120.782 120.300 0.020 0.000 2.151 174 Y HA -0.248 4.291 4.550 -0.019 0.000 0.284 174 Y C 2.209 178.121 175.900 0.020 0.000 1.166 174 Y CA 1.671 59.783 58.100 0.021 0.000 1.163 174 Y CB -0.232 38.242 38.460 0.023 0.000 0.974 174 Y HN 0.145 nan 8.280 nan 0.000 0.511 175 L N -0.071 121.180 121.223 0.045 0.000 2.056 175 L HA -0.203 4.128 4.340 -0.015 0.000 0.207 175 L C 2.569 179.379 176.870 -0.101 0.000 1.078 175 L CA 1.848 56.667 54.840 -0.036 0.000 0.749 175 L CB -0.620 41.486 42.059 0.079 0.000 0.901 175 L HN 0.301 nan 8.230 nan 0.000 0.433 176 E N 0.869 121.040 120.200 -0.049 0.000 2.110 176 E HA -0.242 4.099 4.350 -0.015 0.000 0.193 176 E C 2.288 178.840 176.600 -0.081 0.000 0.988 176 E CA 1.257 57.631 56.400 -0.043 0.000 0.804 176 E CB -0.014 29.683 29.700 -0.005 0.000 0.745 176 E HN 0.472 nan 8.360 nan 0.000 0.458 177 I N 1.384 121.876 120.570 -0.130 0.000 2.179 177 I HA -0.276 3.885 4.170 -0.015 0.000 0.242 177 I C 2.597 178.596 176.117 -0.196 0.000 1.088 177 I CA 1.308 62.515 61.300 -0.155 0.000 1.357 177 I CB -0.321 37.565 38.000 -0.190 0.000 1.051 177 I HN 0.307 nan 8.210 nan 0.000 0.409 178 I N -1.712 118.663 120.570 -0.325 0.000 2.761 178 I HA -0.171 3.991 4.170 -0.015 0.000 0.261 178 I C 2.416 178.444 176.117 -0.148 0.000 1.198 178 I CA 1.052 62.195 61.300 -0.261 0.000 1.482 178 I CB -0.535 37.249 38.000 -0.359 0.000 1.100 178 I HN 0.266 nan 8.210 nan 0.000 0.445 179 Q N 1.802 121.518 119.800 -0.140 0.000 2.119 179 Q HA -0.121 4.210 4.340 -0.015 0.000 0.201 179 Q C 2.350 178.327 176.000 -0.037 0.000 0.972 179 Q CA 1.801 57.550 55.803 -0.091 0.000 0.847 179 Q CB -0.059 28.631 28.738 -0.079 0.000 0.903 179 Q HN 0.680 nan 8.270 nan 0.000 0.433 180 A N 1.452 124.251 122.820 -0.035 0.000 1.898 180 A HA -0.151 4.160 4.320 -0.015 0.000 0.214 180 A C 1.918 179.508 177.584 0.010 0.000 1.183 180 A CA 1.552 53.586 52.037 -0.005 0.000 0.622 180 A CB -0.344 18.653 19.000 -0.005 0.000 0.824 180 A HN 0.445 nan 8.150 nan 0.000 0.444 181 K N -1.817 118.580 120.400 -0.005 0.000 2.356 181 K HA 0.126 4.437 4.320 -0.015 0.000 0.195 181 K C 1.077 177.705 176.600 0.046 0.000 1.037 181 K CA 1.499 57.797 56.287 0.019 0.000 1.014 181 K CB 0.101 32.606 32.500 0.008 0.000 0.815 181 K HN 0.247 nan 8.250 nan 0.000 0.507 182 T N -0.357 114.225 114.554 0.047 0.000 3.174 182 T HA 0.257 4.599 4.350 -0.015 0.000 0.252 182 T C 1.799 176.621 174.700 0.203 0.000 0.984 182 T CA 0.339 62.509 62.100 0.117 0.000 1.113 182 T CB 0.263 69.190 68.868 0.097 0.000 1.088 182 T HN 0.272 nan 8.240 nan 0.000 0.442 183 A N 1.450 124.339 122.820 0.115 0.000 1.975 183 A HA 0.085 4.396 4.320 -0.015 0.000 0.215 183 A C 2.065 179.741 177.584 0.153 0.000 1.170 183 A CA 1.566 53.684 52.037 0.135 0.000 0.656 183 A CB -0.441 18.544 19.000 -0.026 0.000 0.821 183 A HN 0.379 nan 8.150 nan 0.000 0.449 184 E N 0.014 120.266 120.200 0.087 0.000 2.097 184 E HA -0.218 4.123 4.350 -0.015 0.000 0.196 184 E C 1.718 178.357 176.600 0.065 0.000 1.000 184 E CA 1.410 57.851 56.400 0.068 0.000 0.804 184 E CB -0.403 29.327 29.700 0.050 0.000 0.740 184 E HN 0.385 nan 8.360 nan 0.000 0.454 185 L N -0.469 120.780 121.223 0.042 0.000 2.083 185 L HA -0.040 4.292 4.340 -0.015 0.000 0.209 185 L C 2.033 178.842 176.870 -0.101 0.000 1.083 185 L CA 1.603 56.409 54.840 -0.055 0.000 0.752 185 L CB -0.733 41.243 42.059 -0.138 0.000 0.899 185 L HN 0.193 nan 8.230 nan 0.000 0.433 186 F N -0.541 119.389 119.950 -0.034 0.000 2.134 186 F HA -0.185 4.331 4.527 -0.018 0.000 0.299 186 F C 2.481 178.280 175.800 -0.002 0.000 1.097 186 F CA 1.409 59.392 58.000 -0.029 0.000 1.264 186 F CB -0.889 38.090 39.000 -0.035 0.000 1.001 186 F HN 0.162 nan 8.300 nan 0.000 0.479 187 A N -0.044 122.890 122.820 0.190 0.000 1.902 187 A HA -0.099 4.212 4.320 -0.015 0.000 0.217 187 A C 2.363 179.995 177.584 0.081 0.000 1.181 187 A CA 1.792 53.901 52.037 0.120 0.000 0.623 187 A CB -1.290 17.763 19.000 0.088 0.000 0.818 187 A HN 0.318 nan 8.150 nan 0.000 0.443 188 A N -0.220 122.630 122.820 0.050 0.000 1.898 188 A HA 0.220 4.531 4.320 -0.015 0.000 0.216 188 A C 2.508 180.091 177.584 -0.003 0.000 1.181 188 A CA 1.923 53.971 52.037 0.019 0.000 0.620 188 A CB -1.026 17.977 19.000 0.005 0.000 0.819 188 A HN 1.042 nan 8.150 nan 0.000 0.442 189 A N -0.739 122.069 122.820 -0.020 0.000 1.883 189 A HA -0.159 4.152 4.320 -0.015 0.000 0.217 189 A C 2.505 180.089 177.584 -0.001 0.000 1.186 189 A CA 2.337 54.351 52.037 -0.038 0.000 0.624 189 A CB -1.031 17.919 19.000 -0.083 0.000 0.822 189 A HN 0.522 nan 8.150 nan 0.000 0.444 190 S N -1.077 114.652 115.700 0.048 0.000 2.345 190 S HA -0.191 4.270 4.470 -0.015 0.000 0.220 190 S C 2.074 176.688 174.600 0.024 0.000 1.031 190 S CA 1.565 59.798 58.200 0.055 0.000 0.996 190 S CB -0.356 62.932 63.200 0.146 0.000 0.882 190 S HN 0.656 nan 8.310 nan 0.000 0.445 191 E N 0.248 120.472 120.200 0.041 0.000 2.085 191 E HA -0.150 4.191 4.350 -0.015 0.000 0.194 191 E C 2.094 178.699 176.600 0.008 0.000 0.994 191 E CA 1.069 57.488 56.400 0.032 0.000 0.801 191 E CB -0.313 29.412 29.700 0.042 0.000 0.743 191 E HN 0.581 nan 8.360 nan 0.000 0.453 192 A N 0.723 123.540 122.820 -0.005 0.000 1.873 192 A HA -0.084 4.227 4.320 -0.015 0.000 0.215 192 A C 2.423 179.999 177.584 -0.014 0.000 1.186 192 A CA 1.681 53.708 52.037 -0.017 0.000 0.616 192 A CB -1.213 17.762 19.000 -0.040 0.000 0.823 192 A HN 0.447 nan 8.150 nan 0.000 0.442 193 G N -0.255 108.530 108.800 -0.026 0.000 2.476 193 G HA2 -0.093 3.858 3.960 -0.015 0.000 0.218 193 G HA3 -0.093 3.858 3.960 -0.015 0.000 0.218 193 G C 1.785 176.631 174.900 -0.090 0.000 1.164 193 G CA 1.803 46.869 45.100 -0.057 0.000 0.768 193 G HN 0.844 nan 8.290 nan 0.000 0.560 194 A N -0.040 122.734 122.820 -0.077 0.000 1.883 194 A HA 0.039 4.350 4.320 -0.015 0.000 0.217 194 A C 2.607 180.177 177.584 -0.023 0.000 1.186 194 A CA 2.008 54.008 52.037 -0.061 0.000 0.624 194 A CB -0.711 18.280 19.000 -0.013 0.000 0.822 194 A HN 0.315 nan 8.150 nan 0.000 0.444 195 V N 1.077 120.989 119.914 -0.003 0.000 2.515 195 V HA -0.210 3.901 4.120 -0.015 0.000 0.250 195 V C 2.882 178.988 176.094 0.019 0.000 1.058 195 V CA 2.187 64.493 62.300 0.010 0.000 1.064 195 V CB -0.805 31.025 31.823 0.011 0.000 0.675 195 V HN 0.821 nan 8.190 nan 0.000 0.461 196 S N 0.922 116.637 115.700 0.026 0.000 2.447 196 S HA -0.031 4.430 4.470 -0.015 0.000 0.233 196 S C 1.947 176.587 174.600 0.065 0.000 1.006 196 S CA 1.035 59.281 58.200 0.075 0.000 0.957 196 S CB -0.301 62.975 63.200 0.128 0.000 0.773 196 S HN 0.548 nan 8.310 nan 0.000 0.507 197 A N 1.178 123.999 122.820 0.001 0.000 2.119 197 A HA 0.495 4.807 4.320 -0.015 0.000 0.216 197 A C 1.867 179.449 177.584 -0.004 0.000 1.152 197 A CA 0.743 52.762 52.037 -0.029 0.000 0.708 197 A CB -1.209 17.734 19.000 -0.096 0.000 0.805 197 A HN 1.576 nan 8.150 nan 0.000 0.460 198 G N -0.873 107.934 108.800 0.012 0.000 2.137 198 G HA2 -0.127 3.825 3.960 -0.015 0.000 0.237 198 G HA3 -0.127 3.825 3.960 -0.015 0.000 0.237 198 G C 0.359 175.269 174.900 0.015 0.000 1.002 198 G CA 0.506 45.617 45.100 0.018 0.000 0.702 198 G HN 1.611 nan 8.290 nan 0.000 0.515 199 V N -1.528 118.396 119.914 0.018 0.000 3.214 199 V HA 0.711 4.822 4.120 -0.015 0.000 0.306 199 V C 0.790 176.900 176.094 0.027 0.000 1.078 199 V CA -0.386 61.931 62.300 0.028 0.000 1.077 199 V CB 0.851 32.707 31.823 0.055 0.000 1.121 199 V HN 0.500 nan 8.190 nan 0.000 0.468 200 D N 0.171 120.586 120.400 0.024 0.000 2.371 200 D HA 0.184 4.815 4.640 -0.015 0.000 0.242 200 D C 0.986 177.300 176.300 0.024 0.000 1.218 200 D CA -0.203 53.806 54.000 0.016 0.000 0.945 200 D CB 0.826 41.628 40.800 0.004 0.000 1.137 200 D HN 0.185 nan 8.370 nan 0.000 0.464 201 V N 0.571 120.496 119.914 0.018 0.000 2.392 201 V HA -0.274 3.837 4.120 -0.015 0.000 0.249 201 V C 2.420 178.529 176.094 0.026 0.000 1.059 201 V CA 2.449 64.763 62.300 0.023 0.000 1.051 201 V CB -1.090 30.744 31.823 0.018 0.000 0.658 201 V HN 0.781 nan 8.190 nan 0.000 0.455 202 A N -0.515 122.311 122.820 0.009 0.000 1.902 202 A HA -0.263 4.048 4.320 -0.015 0.000 0.217 202 A C 2.296 179.882 177.584 0.003 0.000 1.181 202 A CA 2.103 54.137 52.037 -0.005 0.000 0.623 202 A CB -0.413 18.566 19.000 -0.036 0.000 0.818 202 A HN 0.552 nan 8.150 nan 0.000 0.443 203 K N 0.155 120.566 120.400 0.019 0.000 2.025 203 K HA -0.108 4.204 4.320 -0.015 0.000 0.207 203 K C 2.452 179.184 176.600 0.219 0.000 1.049 203 K CA 1.592 57.948 56.287 0.115 0.000 0.933 203 K CB -0.185 32.402 32.500 0.146 0.000 0.714 203 K HN 0.663 nan 8.250 nan 0.000 0.438 204 S N 0.827 116.601 115.700 0.123 0.000 2.402 204 S HA -0.145 4.317 4.470 -0.015 0.000 0.229 204 S C 1.969 176.631 174.600 0.103 0.000 1.021 204 S CA 1.079 59.339 58.200 0.100 0.000 0.974 204 S CB -0.130 63.105 63.200 0.058 0.000 0.800 204 S HN 0.185 nan 8.310 nan 0.000 0.484 205 E N 2.195 122.449 120.200 0.090 0.000 2.051 205 E HA 0.033 4.374 4.350 -0.015 0.000 0.192 205 E C 2.198 178.867 176.600 0.114 0.000 0.991 205 E CA 1.357 57.807 56.400 0.084 0.000 0.799 205 E CB -0.763 28.973 29.700 0.058 0.000 0.748 205 E HN 0.615 nan 8.360 nan 0.000 0.449 206 A N 0.135 123.040 122.820 0.142 0.000 1.902 206 A HA -0.154 4.157 4.320 -0.015 0.000 0.217 206 A C 2.263 180.004 177.584 0.262 0.000 1.181 206 A CA 1.347 53.501 52.037 0.195 0.000 0.623 206 A CB -0.717 18.401 19.000 0.197 0.000 0.818 206 A HN 0.303 nan 8.150 nan 0.000 0.443 207 L N -1.157 120.223 121.223 0.263 0.000 2.093 207 L HA -0.144 4.187 4.340 -0.015 0.000 0.208 207 L C 2.748 179.734 176.870 0.193 0.000 1.085 207 L CA 1.512 56.465 54.840 0.188 0.000 0.755 207 L CB -0.398 41.693 42.059 0.054 0.000 0.904 207 L HN 0.497 nan 8.230 nan 0.000 0.435 208 R N 0.302 120.889 120.500 0.146 0.000 2.094 208 R HA -0.235 4.097 4.340 -0.015 0.000 0.239 208 R C 1.949 178.328 176.300 0.132 0.000 1.137 208 R CA 2.239 58.412 56.100 0.122 0.000 0.943 208 R CB -0.336 30.018 30.300 0.091 0.000 0.850 208 R HN 0.322 nan 8.270 nan 0.000 0.433 209 D N -0.655 119.829 120.400 0.139 0.000 2.149 209 D HA -0.215 4.416 4.640 -0.015 0.000 0.198 209 D C 1.651 178.037 176.300 0.143 0.000 0.990 209 D CA 1.338 55.415 54.000 0.128 0.000 0.839 209 D CB -0.299 40.577 40.800 0.127 0.000 0.948 209 D HN 0.338 nan 8.370 nan 0.000 0.460 210 Y N 1.387 121.742 120.300 0.091 0.000 2.128 210 Y HA -0.185 4.357 4.550 -0.014 0.000 0.284 210 Y C 2.344 178.290 175.900 0.077 0.000 1.154 210 Y CA 2.306 60.455 58.100 0.083 0.000 1.149 210 Y CB -0.628 37.879 38.460 0.078 0.000 0.976 210 Y HN -0.070 nan 8.280 nan 0.000 0.505 211 G N 0.315 109.160 108.800 0.074 0.000 2.421 211 G HA2 -0.287 3.664 3.960 -0.015 0.000 0.216 211 G HA3 -0.287 3.664 3.960 -0.015 0.000 0.216 211 G C 1.616 176.498 174.900 -0.029 0.000 1.171 211 G CA 1.023 46.142 45.100 0.033 0.000 0.775 211 G HN 0.462 nan 8.290 nan 0.000 0.543 212 L N 1.085 122.314 121.223 0.009 0.000 1.989 212 L HA -0.064 4.267 4.340 -0.015 0.000 0.211 212 L C 2.484 179.296 176.870 -0.096 0.000 1.071 212 L CA 1.879 56.712 54.840 -0.012 0.000 0.749 212 L CB -0.485 41.585 42.059 0.018 0.000 0.890 212 L HN 0.120 nan 8.230 nan 0.000 0.431 213 N N -0.547 118.102 118.700 -0.085 0.000 2.166 213 N HA -0.190 4.541 4.740 -0.015 0.000 0.186 213 N C 1.852 177.255 175.510 -0.178 0.000 1.019 213 N CA 1.576 54.587 53.050 -0.065 0.000 0.856 213 N CB -0.410 38.103 38.487 0.044 0.000 0.993 213 N HN 0.298 nan 8.380 nan 0.000 0.426 214 L N 1.335 122.352 121.223 -0.344 0.000 2.012 214 L HA -0.060 4.271 4.340 -0.015 0.000 0.210 214 L C 2.186 178.854 176.870 -0.337 0.000 1.073 214 L CA 1.962 56.556 54.840 -0.410 0.000 0.748 214 L CB -1.111 40.573 42.059 -0.626 0.000 0.891 214 L HN 0.124 nan 8.230 nan 0.000 0.431 215 G N -0.459 108.091 108.800 -0.417 0.000 2.440 215 G HA2 -0.267 3.684 3.960 -0.015 0.000 0.218 215 G HA3 -0.267 3.684 3.960 -0.015 0.000 0.218 215 G C 1.602 176.375 174.900 -0.211 0.000 1.154 215 G CA 1.228 46.069 45.100 -0.430 0.000 0.767 215 G HN 0.451 nan 8.290 nan 0.000 0.552 216 L N 0.573 121.643 121.223 -0.256 0.000 2.083 216 L HA -0.035 4.296 4.340 -0.015 0.000 0.209 216 L C 3.398 180.145 176.870 -0.205 0.000 1.083 216 L CA 0.994 55.625 54.840 -0.348 0.000 0.752 216 L CB -0.370 41.192 42.059 -0.829 0.000 0.899 216 L HN 0.312 nan 8.230 nan 0.000 0.433 217 A N -0.396 122.333 122.820 -0.151 0.000 1.898 217 A HA -0.186 4.125 4.320 -0.015 0.000 0.216 217 A C 2.049 179.548 177.584 -0.142 0.000 1.181 217 A CA 1.258 53.235 52.037 -0.099 0.000 0.620 217 A CB -0.692 18.217 19.000 -0.152 0.000 0.819 217 A HN 0.257 nan 8.150 nan 0.000 0.442 218 F N -0.205 119.644 119.950 -0.170 0.000 2.102 218 F HA -0.195 4.323 4.527 -0.016 0.000 0.298 218 F C 2.665 178.423 175.800 -0.069 0.000 1.105 218 F CA 2.079 59.995 58.000 -0.139 0.000 1.239 218 F CB -0.549 38.313 39.000 -0.230 0.000 0.991 218 F HN 0.278 nan 8.300 nan 0.000 0.474 219 Q N 0.501 120.380 119.800 0.131 0.000 2.050 219 Q HA -0.148 4.183 4.340 -0.015 0.000 0.202 219 Q C 2.077 178.146 176.000 0.114 0.000 0.980 219 Q CA 1.728 57.595 55.803 0.106 0.000 0.840 219 Q CB -0.608 28.159 28.738 0.048 0.000 0.898 219 Q HN 0.477 nan 8.270 nan 0.000 0.424 220 L N -0.419 120.857 121.223 0.089 0.000 2.141 220 L HA -0.063 4.268 4.340 -0.015 0.000 0.209 220 L C 2.271 179.197 176.870 0.092 0.000 1.094 220 L CA 0.932 55.845 54.840 0.120 0.000 0.763 220 L CB -0.524 41.614 42.059 0.132 0.000 0.908 220 L HN 0.286 nan 8.230 nan 0.000 0.437 221 A N -0.513 122.338 122.820 0.051 0.000 1.929 221 A HA -0.235 4.077 4.320 -0.015 0.000 0.216 221 A C 1.929 179.543 177.584 0.051 0.000 1.176 221 A CA 1.785 53.835 52.037 0.022 0.000 0.628 221 A CB -0.482 18.487 19.000 -0.051 0.000 0.816 221 A HN 0.374 nan 8.150 nan 0.000 0.444 222 D N -0.110 120.340 120.400 0.084 0.000 2.144 222 D HA -0.130 4.501 4.640 -0.015 0.000 0.200 222 D C 1.121 177.477 176.300 0.094 0.000 0.978 222 D CA 1.300 55.356 54.000 0.093 0.000 0.833 222 D CB -0.040 40.832 40.800 0.121 0.000 0.961 222 D HN 0.336 nan 8.370 nan 0.000 0.470 223 D N -0.442 120.032 120.400 0.123 0.000 2.178 223 D HA -0.090 4.541 4.640 -0.015 0.000 0.201 223 D C 1.830 178.239 176.300 0.182 0.000 0.980 223 D CA 1.083 55.175 54.000 0.152 0.000 0.842 223 D CB -0.236 40.671 40.800 0.179 0.000 0.948 223 D HN 0.296 nan 8.370 nan 0.000 0.472 224 A N 0.268 123.174 122.820 0.143 0.000 1.935 224 A HA 0.041 4.352 4.320 -0.015 0.000 0.214 224 A C 2.146 179.812 177.584 0.137 0.000 1.178 224 A CA 0.255 52.384 52.037 0.153 0.000 0.640 224 A CB -0.590 18.462 19.000 0.085 0.000 0.825 224 A HN 0.175 nan 8.150 nan 0.000 0.447 225 L N -0.317 120.953 121.223 0.078 0.000 2.633 225 L HA -0.104 4.227 4.340 -0.015 0.000 0.235 225 L C 0.919 177.804 176.870 0.025 0.000 1.163 225 L CA 0.812 55.680 54.840 0.047 0.000 0.859 225 L CB -0.233 41.841 42.059 0.024 0.000 0.973 225 L HN 0.310 nan 8.230 nan 0.000 0.451 226 D N -1.931 118.470 120.400 0.000 0.000 2.342 226 D HA 0.083 4.714 4.640 -0.015 0.000 0.221 226 D C -0.601 175.501 176.300 -0.331 0.000 1.101 226 D CA 0.246 54.150 54.000 -0.161 0.000 0.837 226 D CB 0.336 41.000 40.800 -0.227 0.000 0.938 226 D HN 0.068 nan 8.370 nan 0.000 0.508 248 T N -2.189 112.366 114.554 0.002 0.000 2.852 248 T HA 0.549 4.890 4.350 -0.015 0.000 0.281 248 T C 1.312 175.734 174.700 -0.463 0.000 0.993 248 T CA 0.136 62.132 62.100 -0.173 0.000 0.933 248 T CB 0.482 69.393 68.868 0.071 0.000 1.187 248 T HN 0.687 nan 8.240 nan 0.000 0.559 249 L N 1.354 122.181 121.223 -0.660 0.000 2.012 249 L HA 0.125 4.456 4.340 -0.015 0.000 0.210 249 L C -0.851 175.888 176.870 -0.219 0.000 1.073 249 L CA 1.856 56.405 54.840 -0.484 0.000 0.748 249 L CB -1.382 40.515 42.059 -0.270 0.000 0.891 249 L HN 0.531 nan 8.230 nan 0.000 0.431 250 P HA -0.195 nan 4.420 nan 0.000 0.215 250 P C 1.863 179.022 177.300 -0.236 0.000 1.153 250 P CA 1.308 64.297 63.100 -0.184 0.000 0.853 250 P CB -0.075 31.477 31.700 -0.245 0.000 0.788 251 L N -1.296 119.810 121.223 -0.195 0.000 2.109 251 L HA -0.067 4.265 4.340 -0.015 0.000 0.207 251 L C 2.207 179.006 176.870 -0.119 0.000 1.086 251 L CA 1.590 56.341 54.840 -0.149 0.000 0.760 251 L CB -1.225 40.820 42.059 -0.024 0.000 0.910 251 L HN -0.138 nan 8.230 nan 0.000 0.437 252 L N -1.345 119.796 121.223 -0.137 0.000 2.083 252 L HA -0.222 4.109 4.340 -0.015 0.000 0.209 252 L C 2.412 179.223 176.870 -0.098 0.000 1.083 252 L CA 1.168 55.935 54.840 -0.122 0.000 0.752 252 L CB -0.398 41.554 42.059 -0.179 0.000 0.899 252 L HN 0.314 nan 8.230 nan 0.000 0.433 253 L N -0.938 120.218 121.223 -0.111 0.000 2.072 253 L HA -0.121 4.210 4.340 -0.015 0.000 0.205 253 L C 2.870 179.691 176.870 -0.081 0.000 1.079 253 L CA 0.958 55.748 54.840 -0.084 0.000 0.752 253 L CB -0.674 41.336 42.059 -0.082 0.000 0.906 253 L HN 0.200 nan 8.230 nan 0.000 0.436 254 A N 0.504 123.260 122.820 -0.107 0.000 1.883 254 A HA -0.233 4.078 4.320 -0.015 0.000 0.217 254 A C 2.205 179.744 177.584 -0.074 0.000 1.186 254 A CA 1.811 53.786 52.037 -0.104 0.000 0.624 254 A CB -0.779 18.134 19.000 -0.145 0.000 0.822 254 A HN 0.352 nan 8.150 nan 0.000 0.444 255 I N -0.413 120.117 120.570 -0.067 0.000 2.286 255 I HA -0.253 3.909 4.170 -0.015 0.000 0.248 255 I C 2.809 178.909 176.117 -0.028 0.000 1.115 255 I CA 0.978 62.254 61.300 -0.041 0.000 1.392 255 I CB -0.152 37.829 38.000 -0.032 0.000 1.065 255 I HN 0.364 nan 8.210 nan 0.000 0.418 256 A N 0.334 123.135 122.820 -0.033 0.000 2.066 256 A HA -0.082 4.229 4.320 -0.015 0.000 0.218 256 A C 2.229 179.800 177.584 -0.023 0.000 1.157 256 A CA 1.065 53.089 52.037 -0.023 0.000 0.670 256 A CB -0.323 18.663 19.000 -0.023 0.000 0.804 256 A HN 0.348 nan 8.150 nan 0.000 0.453 257 R N -0.207 120.273 120.500 -0.033 0.000 2.334 257 R HA 0.054 4.385 4.340 -0.015 0.000 0.212 257 R C 1.081 177.363 176.300 -0.030 0.000 0.897 257 R CA 0.764 56.844 56.100 -0.032 0.000 1.056 257 R CB 0.151 30.426 30.300 -0.040 0.000 1.046 257 R HN 0.538 nan 8.270 nan 0.000 0.513 258 S N -0.124 115.558 115.700 -0.030 0.000 2.552 258 S HA 0.315 4.776 4.470 -0.015 0.000 0.246 258 S C 0.680 175.272 174.600 -0.013 0.000 1.019 258 S CA 0.021 58.205 58.200 -0.026 0.000 1.045 258 S CB 0.410 63.590 63.200 -0.033 0.000 0.784 258 S HN 0.440 nan 8.310 nan 0.000 0.453 259 G N 1.669 110.464 108.800 -0.010 0.000 2.796 259 G HA2 -0.103 3.848 3.960 -0.015 0.000 0.571 259 G HA3 -0.103 3.848 3.960 -0.015 0.000 0.571 259 G C -2.798 172.105 174.900 0.006 0.000 1.370 259 G CA -0.679 44.420 45.100 -0.002 0.000 0.856 259 G HN 0.412 nan 8.290 nan 0.000 0.538 260 P HA 0.163 nan 4.420 nan 0.000 0.302 260 P C 1.351 178.671 177.300 0.034 0.000 1.301 260 P CA 0.005 63.115 63.100 0.017 0.000 0.770 260 P CB 0.105 31.812 31.700 0.012 0.000 1.458 261 R N -0.182 120.342 120.500 0.041 0.000 2.355 261 R HA -0.136 4.196 4.340 -0.015 0.000 0.219 261 R C 1.280 177.649 176.300 0.115 0.000 1.107 261 R CA 1.127 57.273 56.100 0.077 0.000 1.021 261 R CB -0.460 29.866 30.300 0.043 0.000 0.852 261 R HN 0.536 nan 8.270 nan 0.000 0.475 262 E N -0.865 119.380 120.200 0.074 0.000 2.476 262 E HA 0.120 4.461 4.350 -0.015 0.000 0.196 262 E C 0.641 177.268 176.600 0.046 0.000 1.029 262 E CA 0.163 56.605 56.400 0.069 0.000 0.896 262 E CB 1.069 30.798 29.700 0.048 0.000 1.012 262 E HN 0.292 nan 8.360 nan 0.000 0.475 263 A N 0.280 123.123 122.820 0.040 0.000 2.653 263 A HA 0.171 4.482 4.320 -0.015 0.000 0.248 263 A C 1.309 178.907 177.584 0.024 0.000 1.211 263 A CA -0.261 51.787 52.037 0.018 0.000 0.991 263 A CB 0.474 19.474 19.000 0.001 0.000 1.252 263 A HN -0.012 nan 8.150 nan 0.000 0.593 264 E N -0.881 119.354 120.200 0.057 0.000 2.035 264 E HA 0.051 4.392 4.350 -0.015 0.000 0.191 264 E C 1.363 178.038 176.600 0.126 0.000 0.966 264 E CA 0.866 57.313 56.400 0.077 0.000 0.823 264 E CB -0.134 29.619 29.700 0.089 0.000 0.791 264 E HN 0.499 nan 8.360 nan 0.000 0.459 265 F N 0.156 120.112 119.950 0.009 0.000 2.456 265 F HA -0.066 4.454 4.527 -0.012 0.000 0.298 265 F C 2.211 178.021 175.800 0.017 0.000 1.104 265 F CA 1.287 59.297 58.000 0.017 0.000 1.435 265 F CB -0.517 38.495 39.000 0.019 0.000 1.078 265 F HN 0.194 nan 8.300 nan 0.000 0.546 266 W N 0.075 121.363 121.300 -0.020 0.000 2.418 266 W HA 0.053 4.704 4.660 -0.015 0.000 0.292 266 W C 2.392 178.846 176.519 -0.109 0.000 1.213 266 W CA 1.761 59.051 57.345 -0.092 0.000 1.283 266 W CB -1.359 28.095 29.460 -0.011 0.000 1.119 266 W HN 0.214 nan 8.180 nan 0.000 0.542 267 E N 0.568 120.730 120.200 -0.065 0.000 2.158 267 E HA -0.012 4.330 4.350 -0.015 0.000 0.191 267 E C 2.096 178.654 176.600 -0.070 0.000 0.982 267 E CA 2.730 59.098 56.400 -0.052 0.000 0.823 267 E CB -1.218 28.466 29.700 -0.027 0.000 0.766 267 E HN 0.759 nan 8.360 nan 0.000 0.468 268 R N 0.286 120.728 120.500 -0.096 0.000 2.148 268 R HA 0.461 4.792 4.340 -0.015 0.000 0.223 268 R C 2.687 178.871 176.300 -0.193 0.000 1.088 268 R CA 1.667 57.709 56.100 -0.097 0.000 0.985 268 R CB -1.056 29.233 30.300 -0.019 0.000 0.880 268 R HN 0.747 nan 8.270 nan 0.000 0.451 269 A N 0.444 123.049 122.820 -0.358 0.000 2.014 269 A HA 0.308 4.619 4.320 -0.015 0.000 0.218 269 A C 2.526 180.014 177.584 -0.160 0.000 1.163 269 A CA 1.537 53.369 52.037 -0.342 0.000 0.652 269 A CB -0.406 18.312 19.000 -0.470 0.000 0.808 269 A HN 1.038 nan 8.150 nan 0.000 0.449 270 I N -0.865 119.636 120.570 -0.116 0.000 3.728 270 I HA 0.453 4.614 4.170 -0.015 0.000 0.307 270 I C 1.411 177.515 176.117 -0.021 0.000 1.276 270 I CA 0.799 62.067 61.300 -0.054 0.000 1.285 270 I CB -1.599 36.378 38.000 -0.039 0.000 1.038 270 I HN 0.368 nan 8.210 nan 0.000 0.445 277 E N 1.972 122.206 120.200 0.056 0.000 2.152 277 E HA 0.158 4.499 4.350 -0.015 0.000 0.192 277 E C 2.226 178.898 176.600 0.120 0.000 0.983 277 E CA 1.359 57.794 56.400 0.060 0.000 0.818 277 E CB -0.190 29.508 29.700 -0.003 0.000 0.758 277 E HN 0.681 nan 8.360 nan 0.000 0.467 278 A N 0.669 123.540 122.820 0.085 0.000 1.968 278 A HA -0.156 4.155 4.320 -0.015 0.000 0.217 278 A C 1.827 179.467 177.584 0.093 0.000 1.169 278 A CA 1.584 53.670 52.037 0.081 0.000 0.638 278 A CB -0.345 18.684 19.000 0.048 0.000 0.812 278 A HN 0.138 nan 8.150 nan 0.000 0.446 279 D N -1.998 118.460 120.400 0.096 0.000 2.363 279 D HA 0.031 4.662 4.640 -0.015 0.000 0.226 279 D C 1.227 177.598 176.300 0.118 0.000 1.020 279 D CA 0.244 54.293 54.000 0.081 0.000 0.892 279 D CB -0.151 40.685 40.800 0.060 0.000 0.900 279 D HN 0.430 nan 8.370 nan 0.000 0.531 280 F N 0.711 120.674 119.950 0.022 0.000 2.074 280 F HA 0.076 4.611 4.527 0.013 0.000 0.293 280 F C 2.024 177.855 175.800 0.051 0.000 1.116 280 F CA 1.070 59.093 58.000 0.039 0.000 1.212 280 F CB -0.056 38.965 39.000 0.035 0.000 0.998 280 F HN -0.228 nan 8.300 nan 0.000 0.471 281 R N 0.893 121.243 120.500 -0.251 0.000 2.280 281 R HA -0.100 4.231 4.340 -0.015 0.000 0.207 281 R C 2.451 178.608 176.300 -0.238 0.000 1.043 281 R CA 0.620 56.495 56.100 -0.375 0.000 1.006 281 R CB -0.350 29.902 30.300 -0.080 0.000 0.885 281 R HN 0.400 nan 8.270 nan 0.000 0.467 282 R N 0.025 120.433 120.500 -0.152 0.000 2.066 282 R HA -0.079 4.252 4.340 -0.015 0.000 0.232 282 R C 1.817 178.038 176.300 -0.133 0.000 1.131 282 R CA 1.620 57.657 56.100 -0.105 0.000 0.955 282 R CB -0.221 30.046 30.300 -0.055 0.000 0.851 282 R HN 0.135 nan 8.270 nan 0.000 0.432 283 A N 1.305 124.028 122.820 -0.160 0.000 2.016 283 A HA -0.082 4.229 4.320 -0.015 0.000 0.217 283 A C 2.216 179.661 177.584 -0.230 0.000 1.162 283 A CA 0.889 52.833 52.037 -0.156 0.000 0.662 283 A CB -0.510 18.432 19.000 -0.096 0.000 0.812 283 A HN 0.416 nan 8.150 nan 0.000 0.450 284 R N 0.126 120.431 120.500 -0.324 0.000 2.096 284 R HA -0.149 4.182 4.340 -0.015 0.000 0.235 284 R C 1.824 177.992 176.300 -0.220 0.000 1.127 284 R CA 1.726 57.633 56.100 -0.321 0.000 0.968 284 R CB -0.280 29.776 30.300 -0.406 0.000 0.861 284 R HN 0.656 nan 8.270 nan 0.000 0.440 285 E N 0.459 120.552 120.200 -0.177 0.000 2.077 285 E HA -0.193 4.149 4.350 -0.015 0.000 0.193 285 E C 2.075 178.605 176.600 -0.116 0.000 0.989 285 E CA 1.303 57.630 56.400 -0.121 0.000 0.800 285 E CB -0.072 29.572 29.700 -0.094 0.000 0.746 285 E HN 0.378 nan 8.360 nan 0.000 0.452 286 L N 0.474 121.620 121.223 -0.127 0.000 2.201 286 L HA -0.160 4.171 4.340 -0.015 0.000 0.212 286 L C 2.278 179.062 176.870 -0.142 0.000 1.105 286 L CA 0.585 55.355 54.840 -0.116 0.000 0.775 286 L CB -0.166 41.831 42.059 -0.104 0.000 0.913 286 L HN 0.168 nan 8.230 nan 0.000 0.440 287 I N -0.309 120.140 120.570 -0.202 0.000 2.162 287 I HA -0.282 3.879 4.170 -0.015 0.000 0.238 287 I C 2.272 178.280 176.117 -0.182 0.000 1.076 287 I CA 1.423 62.571 61.300 -0.253 0.000 1.353 287 I CB -0.059 37.661 38.000 -0.467 0.000 1.063 287 I HN 0.082 nan 8.210 nan 0.000 0.408 288 I N 0.364 120.842 120.570 -0.154 0.000 2.163 288 I HA -0.174 3.987 4.170 -0.015 0.000 0.240 288 I C 2.637 178.707 176.117 -0.079 0.000 1.081 288 I CA 1.621 62.861 61.300 -0.100 0.000 1.353 288 I CB -1.092 36.863 38.000 -0.075 0.000 1.054 288 I HN 0.239 nan 8.210 nan 0.000 0.407 289 G N 0.415 109.169 108.800 -0.077 0.000 2.462 289 G HA2 -0.261 3.691 3.960 -0.015 0.000 0.220 289 G HA3 -0.261 3.691 3.960 -0.015 0.000 0.220 289 G C 1.681 176.548 174.900 -0.055 0.000 1.121 289 G CA 1.165 46.229 45.100 -0.060 0.000 0.758 289 G HN 0.523 nan 8.290 nan 0.000 0.559 290 S N -0.768 114.892 115.700 -0.066 0.000 2.575 290 S HA 0.385 4.846 4.470 -0.015 0.000 0.215 290 S C 1.663 176.230 174.600 -0.055 0.000 0.966 290 S CA 0.878 59.043 58.200 -0.058 0.000 0.911 290 S CB 0.014 63.176 63.200 -0.063 0.000 0.780 290 S HN 1.524 nan 8.310 nan 0.000 0.514 291 G N 0.589 109.354 108.800 -0.058 0.000 2.198 291 G HA2 -0.164 3.787 3.960 -0.015 0.000 0.257 291 G HA3 -0.164 3.787 3.960 -0.015 0.000 0.257 291 G C 0.737 175.603 174.900 -0.057 0.000 1.042 291 G CA 0.106 45.176 45.100 -0.051 0.000 0.791 291 G HN 1.098 nan 8.290 nan 0.000 0.502 292 A N -0.738 122.035 122.820 -0.078 0.000 1.943 292 A HA 0.465 4.777 4.320 -0.015 0.000 0.213 292 A C 2.264 179.795 177.584 -0.089 0.000 1.181 292 A CA 1.535 53.519 52.037 -0.089 0.000 0.653 292 A CB -0.182 18.745 19.000 -0.120 0.000 0.833 292 A HN 0.793 nan 8.150 nan 0.000 0.451 293 L N 0.382 121.545 121.223 -0.100 0.000 2.093 293 L HA -0.147 4.184 4.340 -0.015 0.000 0.208 293 L C 1.400 178.250 176.870 -0.034 0.000 1.085 293 L CA 2.129 56.925 54.840 -0.073 0.000 0.755 293 L CB -0.900 41.114 42.059 -0.074 0.000 0.904 293 L HN 0.451 nan 8.230 nan 0.000 0.435 294 D N -0.126 120.253 120.400 -0.036 0.000 2.183 294 D HA -0.108 4.523 4.640 -0.015 0.000 0.203 294 D C 2.060 178.348 176.300 -0.020 0.000 0.969 294 D CA 1.189 55.174 54.000 -0.024 0.000 0.842 294 D CB 0.304 41.088 40.800 -0.027 0.000 0.957 294 D HN 0.369 nan 8.370 nan 0.000 0.484 295 A N 0.988 123.793 122.820 -0.025 0.000 1.969 295 A HA -0.104 4.207 4.320 -0.015 0.000 0.218 295 A C 2.362 179.945 177.584 -0.002 0.000 1.169 295 A CA 1.460 53.487 52.037 -0.017 0.000 0.635 295 A CB -0.618 18.369 19.000 -0.023 0.000 0.810 295 A HN 0.137 nan 8.150 nan 0.000 0.445 296 T N 0.408 114.962 114.554 -0.000 0.000 2.770 296 T HA -0.034 4.308 4.350 -0.015 0.000 0.263 296 T C 1.814 176.535 174.700 0.036 0.000 1.039 296 T CA 1.354 63.470 62.100 0.027 0.000 1.142 296 T CB -0.358 68.525 68.868 0.025 0.000 0.868 296 T HN 0.342 nan 8.240 nan 0.000 0.435 297 L N 0.973 122.206 121.223 0.017 0.000 2.083 297 L HA -0.123 4.208 4.340 -0.015 0.000 0.209 297 L C 2.381 179.252 176.870 0.000 0.000 1.083 297 L CA 1.154 55.999 54.840 0.009 0.000 0.752 297 L CB -0.508 41.550 42.059 -0.001 0.000 0.899 297 L HN 0.160 nan 8.230 nan 0.000 0.433 298 D N -0.407 119.990 120.400 -0.005 0.000 2.123 298 D HA -0.138 4.493 4.640 -0.015 0.000 0.200 298 D C 2.073 178.358 176.300 -0.024 0.000 0.976 298 D CA 0.813 54.802 54.000 -0.019 0.000 0.831 298 D CB -0.133 40.652 40.800 -0.024 0.000 0.974 298 D HN 0.099 nan 8.370 nan 0.000 0.469 299 L N 1.170 122.391 121.223 -0.003 0.000 2.012 299 L HA -0.113 4.218 4.340 -0.015 0.000 0.210 299 L C 2.169 179.085 176.870 0.077 0.000 1.073 299 L CA 1.682 56.524 54.840 0.003 0.000 0.748 299 L CB -0.772 41.335 42.059 0.080 0.000 0.891 299 L HN -0.017 nan 8.230 nan 0.000 0.431 300 A N -0.548 122.340 122.820 0.113 0.000 1.892 300 A HA -0.247 4.064 4.320 -0.015 0.000 0.218 300 A C 2.445 180.059 177.584 0.050 0.000 1.188 300 A CA 2.275 54.380 52.037 0.112 0.000 0.631 300 A CB -1.261 17.765 19.000 0.043 0.000 0.822 300 A HN 0.583 nan 8.150 nan 0.000 0.447 301 A N -0.282 122.536 122.820 -0.003 0.000 1.898 301 A HA -0.142 4.169 4.320 -0.015 0.000 0.216 301 A C 1.743 179.300 177.584 -0.044 0.000 1.181 301 A CA 1.846 53.864 52.037 -0.030 0.000 0.620 301 A CB -0.605 18.373 19.000 -0.035 0.000 0.819 301 A HN 0.464 nan 8.150 nan 0.000 0.442 302 D N -1.073 119.273 120.400 -0.089 0.000 2.123 302 D HA -0.169 4.462 4.640 -0.015 0.000 0.196 302 D C 1.605 177.788 176.300 -0.195 0.000 0.992 302 D CA 1.426 55.323 54.000 -0.171 0.000 0.833 302 D CB -0.472 40.161 40.800 -0.279 0.000 0.954 302 D HN 0.686 nan 8.370 nan 0.000 0.455 303 Y N 0.914 121.192 120.300 -0.038 0.000 2.242 303 Y HA -0.122 4.420 4.550 -0.014 0.000 0.291 303 Y C 2.501 178.355 175.900 -0.076 0.000 1.137 303 Y CA 0.903 58.971 58.100 -0.052 0.000 1.181 303 Y CB -0.117 38.308 38.460 -0.058 0.000 0.989 303 Y HN -0.059 nan 8.280 nan 0.000 0.527 304 A N 0.051 122.899 122.820 0.047 0.000 1.930 304 A HA -0.177 4.134 4.320 -0.015 0.000 0.217 304 A C 1.774 179.365 177.584 0.011 0.000 1.175 304 A CA 1.922 53.949 52.037 -0.018 0.000 0.627 304 A CB -0.530 18.436 19.000 -0.056 0.000 0.815 304 A HN 0.335 nan 8.150 nan 0.000 0.443 305 D N -0.088 120.315 120.400 0.005 0.000 2.117 305 D HA -0.105 4.527 4.640 -0.015 0.000 0.198 305 D C 1.878 178.200 176.300 0.037 0.000 0.982 305 D CA 1.189 55.198 54.000 0.015 0.000 0.828 305 D CB -0.288 40.506 40.800 -0.010 0.000 0.967 305 D HN 0.442 nan 8.370 nan 0.000 0.464 306 K N 0.754 121.171 120.400 0.028 0.000 2.044 306 K HA -0.136 4.175 4.320 -0.015 0.000 0.210 306 K C 2.152 178.810 176.600 0.097 0.000 1.049 306 K CA 1.248 57.568 56.287 0.055 0.000 0.927 306 K CB -0.136 32.401 32.500 0.061 0.000 0.713 306 K HN 0.026 nan 8.250 nan 0.000 0.443 307 A N 2.003 124.873 122.820 0.083 0.000 1.883 307 A HA -0.231 4.080 4.320 -0.015 0.000 0.217 307 A C 1.958 179.739 177.584 0.328 0.000 1.186 307 A CA 1.694 53.797 52.037 0.111 0.000 0.624 307 A CB -0.346 18.564 19.000 -0.151 0.000 0.822 307 A HN 0.207 nan 8.150 nan 0.000 0.444 308 K N -0.521 120.014 120.400 0.225 0.000 2.026 308 K HA -0.084 4.228 4.320 -0.015 0.000 0.208 308 K C 2.326 179.020 176.600 0.157 0.000 1.048 308 K CA 1.187 57.595 56.287 0.201 0.000 0.929 308 K CB -0.417 32.157 32.500 0.124 0.000 0.713 308 K HN 0.442 nan 8.250 nan 0.000 0.439 309 A N 1.627 124.519 122.820 0.119 0.000 1.978 309 A HA -0.112 4.199 4.320 -0.015 0.000 0.220 309 A C 2.328 179.979 177.584 0.112 0.000 1.170 309 A CA 1.761 53.853 52.037 0.092 0.000 0.636 309 A CB -0.554 18.482 19.000 0.061 0.000 0.810 309 A HN 0.352 nan 8.150 nan 0.000 0.448 310 A N -0.541 122.374 122.820 0.159 0.000 2.125 310 A HA 0.067 4.379 4.320 -0.015 0.000 0.219 310 A C 1.839 179.558 177.584 0.225 0.000 1.156 310 A CA 1.212 53.360 52.037 0.184 0.000 0.671 310 A CB -0.461 18.678 19.000 0.231 0.000 0.794 310 A HN 0.491 nan 8.150 nan 0.000 0.459 311 L N -1.214 120.146 121.223 0.229 0.000 2.592 311 L HA 0.100 4.431 4.340 -0.015 0.000 0.227 311 L C 2.564 179.586 176.870 0.254 0.000 1.127 311 L CA 0.381 55.408 54.840 0.311 0.000 0.884 311 L CB -0.205 41.941 42.059 0.145 0.000 1.065 311 L HN 0.374 nan 8.230 nan 0.000 0.457 312 A N 1.190 124.078 122.820 0.113 0.000 2.070 312 A HA -0.200 4.111 4.320 -0.015 0.000 0.220 312 A C 2.296 179.864 177.584 -0.028 0.000 1.159 312 A CA 1.605 53.670 52.037 0.047 0.000 0.656 312 A CB -0.407 18.609 19.000 0.027 0.000 0.800 312 A HN 0.598 nan 8.150 nan 0.000 0.453 313 M N -2.659 116.846 119.600 -0.158 0.000 2.562 313 M HA 0.263 4.734 4.480 -0.015 0.000 0.257 313 M C -0.333 175.722 176.300 -0.408 0.000 1.099 313 M CA 0.508 55.611 55.300 -0.328 0.000 1.099 313 M CB -0.286 32.042 32.600 -0.454 0.000 1.427 313 M HN 0.110 nan 8.290 nan 0.000 0.489 314 F N 2.635 122.579 119.950 -0.010 0.000 2.377 314 F HA 0.508 5.026 4.527 -0.014 0.000 0.328 314 F C -1.775 174.022 175.800 -0.006 0.000 1.094 314 F CA -2.560 55.431 58.000 -0.015 0.000 1.093 314 F CB -0.091 38.892 39.000 -0.029 0.000 1.214 314 F HN -0.064 nan 8.300 nan 0.000 0.518 315 P HA -0.045 nan 4.420 nan 0.000 0.263 315 P C -0.700 176.665 177.300 0.108 0.000 1.175 315 P CA -0.067 63.100 63.100 0.112 0.000 0.761 315 P CB 0.368 32.130 31.700 0.103 0.000 0.794 316 A N 2.998 125.859 122.820 0.070 0.000 3.026 316 A HA 0.136 4.448 4.320 -0.015 0.000 0.272 316 A C 0.778 178.387 177.584 0.042 0.000 1.782 316 A CA -0.305 51.765 52.037 0.054 0.000 1.451 316 A CB -1.567 17.454 19.000 0.036 0.000 1.081 316 A HN 0.668 nan 8.150 nan 0.000 0.611 317 N N -0.801 117.932 118.700 0.054 0.000 2.813 317 N HA 0.251 4.982 4.740 -0.015 0.000 0.320 317 N C 0.185 175.695 175.510 0.000 0.000 1.315 317 N CA -0.748 52.325 53.050 0.038 0.000 0.871 317 N CB 0.395 38.930 38.487 0.080 0.000 1.241 317 N HN 0.045 nan 8.380 nan 0.000 0.602 318 D N -0.768 119.593 120.400 -0.066 0.000 2.117 318 D HA -0.082 4.549 4.640 -0.015 0.000 0.197 318 D C 1.442 177.621 176.300 -0.202 0.000 0.987 318 D CA 1.187 55.077 54.000 -0.184 0.000 0.829 318 D CB -0.214 40.397 40.800 -0.315 0.000 0.961 318 D HN 0.553 nan 8.370 nan 0.000 0.460 319 W N 1.493 122.746 121.300 -0.078 0.000 2.333 319 W HA -0.096 4.555 4.660 -0.016 0.000 0.316 319 W C 2.784 179.217 176.519 -0.143 0.000 1.215 319 W CA 0.618 57.891 57.345 -0.119 0.000 1.278 319 W CB -0.385 28.982 29.460 -0.154 0.000 1.154 319 W HN -0.091 nan 8.180 nan 0.000 0.486 320 R N 0.748 121.304 120.500 0.094 0.000 2.083 320 R HA -0.198 4.133 4.340 -0.015 0.000 0.237 320 R C 1.951 178.246 176.300 -0.008 0.000 1.137 320 R CA 2.078 58.179 56.100 0.002 0.000 0.951 320 R CB -0.381 29.944 30.300 0.041 0.000 0.851 320 R HN 0.266 nan 8.270 nan 0.000 0.434 321 E N -0.426 119.773 120.200 -0.002 0.000 2.106 321 E HA -0.167 4.175 4.350 -0.015 0.000 0.192 321 E C 1.917 178.511 176.600 -0.010 0.000 0.984 321 E CA 0.998 57.394 56.400 -0.007 0.000 0.806 321 E CB -0.077 29.611 29.700 -0.019 0.000 0.750 321 E HN 0.422 nan 8.360 nan 0.000 0.458 322 A N 1.282 124.083 122.820 -0.032 0.000 1.902 322 A HA -0.162 4.149 4.320 -0.015 0.000 0.217 322 A C 2.183 179.788 177.584 0.035 0.000 1.181 322 A CA 1.044 53.068 52.037 -0.022 0.000 0.623 322 A CB -0.571 18.387 19.000 -0.071 0.000 0.818 322 A HN 0.127 nan 8.150 nan 0.000 0.443 323 L N -0.975 120.256 121.223 0.013 0.000 2.056 323 L HA -0.191 4.140 4.340 -0.015 0.000 0.207 323 L C 2.594 179.533 176.870 0.115 0.000 1.078 323 L CA 1.606 56.441 54.840 -0.008 0.000 0.749 323 L CB -0.691 41.131 42.059 -0.396 0.000 0.901 323 L HN 0.466 nan 8.230 nan 0.000 0.433 324 E N 0.250 120.487 120.200 0.062 0.000 2.058 324 E HA -0.254 4.088 4.350 -0.015 0.000 0.194 324 E C 2.100 178.765 176.600 0.109 0.000 0.997 324 E CA 1.416 57.879 56.400 0.106 0.000 0.801 324 E CB -0.061 29.677 29.700 0.062 0.000 0.746 324 E HN 0.472 nan 8.360 nan 0.000 0.450 325 E N 0.346 120.594 120.200 0.081 0.000 2.118 325 E HA -0.213 4.128 4.350 -0.015 0.000 0.195 325 E C 2.107 178.784 176.600 0.128 0.000 0.992 325 E CA 0.619 57.068 56.400 0.082 0.000 0.804 325 E CB -0.067 29.660 29.700 0.044 0.000 0.741 325 E HN 0.107 nan 8.360 nan 0.000 0.458 326 L N 0.873 122.189 121.223 0.155 0.000 2.046 326 L HA -0.116 4.216 4.340 -0.015 0.000 0.208 326 L C 2.187 179.152 176.870 0.157 0.000 1.077 326 L CA 1.921 56.889 54.840 0.213 0.000 0.747 326 L CB -0.606 41.621 42.059 0.280 0.000 0.896 326 L HN 0.014 nan 8.230 nan 0.000 0.432 327 A N -0.919 121.984 122.820 0.139 0.000 1.933 327 A HA -0.204 4.107 4.320 -0.015 0.000 0.218 327 A C 1.996 179.552 177.584 -0.048 0.000 1.175 327 A CA 1.843 53.887 52.037 0.010 0.000 0.628 327 A CB -0.727 18.332 19.000 0.099 0.000 0.814 327 A HN 0.533 nan 8.150 nan 0.000 0.444 328 D N -1.152 119.263 120.400 0.025 0.000 2.117 328 D HA -0.115 4.517 4.640 -0.015 0.000 0.198 328 D C 1.621 177.917 176.300 -0.006 0.000 0.982 328 D CA 1.086 55.091 54.000 0.008 0.000 0.828 328 D CB -0.434 40.393 40.800 0.045 0.000 0.967 328 D HN 0.461 nan 8.370 nan 0.000 0.464 329 F N 2.060 121.961 119.950 -0.082 0.000 2.161 329 F HA -0.181 4.336 4.527 -0.016 0.000 0.300 329 F C 2.247 177.926 175.800 -0.200 0.000 1.089 329 F CA 1.356 59.309 58.000 -0.078 0.000 1.282 329 F CB -0.209 38.793 39.000 0.003 0.000 1.010 329 F HN -0.077 nan 8.300 nan 0.000 0.485 330 A N -0.537 122.025 122.820 -0.430 0.000 1.986 330 A HA -0.172 4.140 4.320 -0.015 0.000 0.220 330 A C 2.256 179.519 177.584 -0.534 0.000 1.171 330 A CA 2.209 53.675 52.037 -0.952 0.000 0.640 330 A CB -1.242 16.971 19.000 -1.312 0.000 0.811 330 A HN 0.298 nan 8.150 nan 0.000 0.451 331 V N 0.031 119.738 119.914 -0.345 0.000 2.426 331 V HA -0.128 3.983 4.120 -0.015 0.000 0.242 331 V C 2.905 178.874 176.094 -0.208 0.000 1.036 331 V CA 1.895 64.065 62.300 -0.217 0.000 1.044 331 V CB -0.472 31.270 31.823 -0.135 0.000 0.688 331 V HN 0.783 nan 8.190 nan 0.000 0.462 332 S N 2.290 117.852 115.700 -0.230 0.000 2.338 332 S HA -0.171 4.290 4.470 -0.015 0.000 0.218 332 S C 1.478 175.924 174.600 -0.258 0.000 1.032 332 S CA 0.605 58.691 58.200 -0.191 0.000 0.999 332 S CB -0.652 62.481 63.200 -0.113 0.000 0.905 332 S HN 0.718 nan 8.310 nan 0.000 0.439 333 R N 0.000 120.192 120.500 -0.514 0.000 2.786 333 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 333 R CA 0.000 55.802 56.100 -0.496 0.000 0.921 333 R CB 0.000 29.732 30.300 -0.947 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535