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 3ei4_1_D DATA FIRST_RESID 54 DATA SEQUENCE WVGLAGPQIL PPCRSIVRTL HQHKLGRASW PSVQQGLQQS FLHTLDSYRI DATA SEQUENCE LQKAAPFDRR ATSLAWHPTH PSTVAVGSKG GDIMLWNFGI KDKPTFIKGI DATA SEQUENCE GAGGSITGLK FNPLNTNQFY ASSMEGTTRL QDFKGNILRV FASSDTINIW DATA SEQUENCE FCSLDVSASS RMVVTGDNVG NVILLNMDGK ELWNLRMHKK KVTHVALNPC DATA SEQUENCE CDWFLATASV DQTVKIWDLR QVRGKASFLY SLPHRHPVNA ACFSPDGARL DATA SEQUENCE LTTDQKSEIR VYSASQWDCP LGLIPHPHRH FQHLTPIKAA WHPRYNLIVV DATA SEQUENCE GRYPDPNFKS CTPYELRTID VFDGNSGKMM CQLYDPESSG ISSLNEFNPM DATA SEQUENCE GDTLASAMGY HILIWSQE 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 54 W HA 0.000 nan 4.660 nan 0.000 0.303 54 W C 0.000 176.505 176.519 -0.023 0.000 1.175 54 W CA 0.000 57.325 57.345 -0.034 0.000 1.226 54 W CB 0.000 29.443 29.460 -0.028 0.000 1.126 55 V N 3.287 123.422 119.914 0.369 0.000 2.488 55 V HA 0.499 4.619 4.120 -0.001 0.000 0.277 55 V C 1.236 177.408 176.094 0.131 0.000 1.046 55 V CA 0.539 62.975 62.300 0.227 0.000 0.986 55 V CB 0.364 32.238 31.823 0.086 0.000 0.989 55 V HN 0.243 nan 8.190 nan 0.000 0.475 56 G N 6.382 115.249 108.800 0.111 0.000 2.778 56 G HA2 0.427 4.386 3.960 -0.001 0.000 0.287 56 G HA3 0.427 4.386 3.960 -0.001 0.000 0.287 56 G C -0.070 174.850 174.900 0.035 0.000 0.747 56 G CA 0.028 45.162 45.100 0.058 0.000 1.961 56 G HN 1.614 nan 8.290 nan 0.000 0.539 57 L N -0.328 120.910 121.223 0.025 0.000 1.299 57 L HA -0.108 4.231 4.340 -0.001 0.000 0.392 57 L C 0.472 177.350 176.870 0.013 0.000 1.003 57 L CA -0.117 54.731 54.840 0.012 0.000 1.227 57 L CB -1.712 40.346 42.059 -0.001 0.000 0.619 57 L HN 1.239 nan 8.230 nan 0.000 0.333 58 A N 4.232 127.055 122.820 0.005 0.000 3.311 58 A HA 0.518 4.838 4.320 -0.001 0.000 0.285 58 A C 1.685 179.262 177.584 -0.010 0.000 2.091 58 A CA 1.177 53.212 52.037 -0.005 0.000 1.442 58 A CB -2.058 16.934 19.000 -0.013 0.000 0.870 58 A HN 2.969 nan 8.150 nan 0.000 0.583 59 G N 2.303 111.101 108.800 -0.002 0.000 3.137 59 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.686 59 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.686 59 G C -1.813 173.078 174.900 -0.016 0.000 0.988 59 G CA -0.338 44.758 45.100 -0.008 0.000 0.789 59 G HN 0.531 nan 8.290 nan 0.000 0.544 60 P HA 0.141 nan 4.420 nan 0.000 0.228 60 P C 0.486 177.756 177.300 -0.050 0.000 1.748 60 P CA -0.281 62.796 63.100 -0.039 0.000 0.909 60 P CB -0.192 31.481 31.700 -0.045 0.000 1.882 61 Q N 0.530 120.305 119.800 -0.042 0.000 2.398 61 Q HA -0.045 4.294 4.340 -0.001 0.000 0.329 61 Q C 0.429 176.396 176.000 -0.055 0.000 1.079 61 Q CA 0.627 56.404 55.803 -0.044 0.000 1.041 61 Q CB -0.077 28.640 28.738 -0.035 0.000 1.084 61 Q HN 0.339 nan 8.270 nan 0.000 0.386 62 I N 5.339 125.873 120.570 -0.060 0.000 2.269 62 I HA 0.155 4.324 4.170 -0.001 0.000 0.293 62 I C -0.044 176.040 176.117 -0.055 0.000 1.106 62 I CA -0.143 61.113 61.300 -0.072 0.000 1.248 62 I CB -0.602 37.347 38.000 -0.085 0.000 1.444 62 I HN 0.934 nan 8.210 nan 0.000 0.497 63 L N 5.612 126.804 121.223 -0.050 0.000 6.780 63 L HA -0.251 4.088 4.340 -0.001 0.000 0.053 63 L C -1.983 174.877 176.870 -0.017 0.000 1.778 63 L CA 0.750 55.571 54.840 -0.031 0.000 1.657 63 L CB -1.815 40.226 42.059 -0.030 0.000 2.738 63 L HN 0.532 nan 8.230 nan 0.000 1.065 64 P HA 0.274 nan 4.420 nan 0.000 0.281 64 P C -2.565 174.731 177.300 -0.006 0.000 1.249 64 P CA -1.427 61.673 63.100 0.002 0.000 0.810 64 P CB 0.093 31.803 31.700 0.017 0.000 1.008 65 P HA -0.190 nan 4.420 nan 0.000 0.255 65 P C 0.313 177.603 177.300 -0.015 0.000 1.132 65 P CA 0.693 63.787 63.100 -0.011 0.000 0.766 65 P CB -0.784 30.911 31.700 -0.008 0.000 0.715 66 C N 0.544 119.832 119.300 -0.020 0.000 4.498 66 C HA -0.255 4.205 4.460 -0.001 0.000 0.286 66 C C 1.241 176.213 174.990 -0.030 0.000 1.663 66 C CA 0.852 59.854 59.018 -0.026 0.000 1.923 66 C CB -3.107 24.618 27.740 -0.026 0.000 1.883 66 C HN 1.042 nan 8.230 nan 0.000 0.696 67 R N -0.606 119.879 120.500 -0.025 0.000 2.837 67 R HA 0.053 4.392 4.340 -0.001 0.000 0.264 67 R C 0.049 176.331 176.300 -0.030 0.000 0.906 67 R CA 1.928 58.013 56.100 -0.026 0.000 0.711 67 R CB -2.387 27.891 30.300 -0.036 0.000 1.701 67 R HN 2.154 nan 8.270 nan 0.000 0.514 68 S N 0.816 116.504 115.700 -0.021 0.000 2.523 68 S HA 0.473 4.942 4.470 -0.001 0.000 0.275 68 S C 1.680 176.277 174.600 -0.005 0.000 1.281 68 S CA -0.125 58.063 58.200 -0.019 0.000 1.050 68 S CB 0.683 63.875 63.200 -0.014 0.000 0.937 68 S HN 0.654 nan 8.310 nan 0.000 0.492 69 I N 5.410 125.977 120.570 -0.005 0.000 2.236 69 I HA -0.194 3.976 4.170 -0.001 0.000 0.249 69 I C 2.313 178.455 176.117 0.041 0.000 1.102 69 I CA 1.349 62.658 61.300 0.015 0.000 1.365 69 I CB -0.422 37.590 38.000 0.020 0.000 1.051 69 I HN 0.647 nan 8.210 nan 0.000 0.420 70 V N 0.054 119.991 119.914 0.038 0.000 2.287 70 V HA -0.324 3.795 4.120 -0.001 0.000 0.248 70 V C 2.596 178.734 176.094 0.074 0.000 1.053 70 V CA 2.121 64.454 62.300 0.055 0.000 1.027 70 V CB -0.828 31.014 31.823 0.032 0.000 0.646 70 V HN 0.371 nan 8.190 nan 0.000 0.447 71 R N -0.197 120.331 120.500 0.047 0.000 2.091 71 R HA -0.160 4.179 4.340 -0.001 0.000 0.238 71 R C 2.408 178.758 176.300 0.083 0.000 1.136 71 R CA 2.100 58.232 56.100 0.054 0.000 0.959 71 R CB -0.417 29.896 30.300 0.023 0.000 0.856 71 R HN 0.592 nan 8.270 nan 0.000 0.437 72 T N 0.939 115.530 114.554 0.062 0.000 2.770 72 T HA -0.054 4.295 4.350 -0.001 0.000 0.263 72 T C 1.764 176.529 174.700 0.109 0.000 1.039 72 T CA 0.999 63.133 62.100 0.058 0.000 1.142 72 T CB -0.088 68.787 68.868 0.013 0.000 0.868 72 T HN 0.141 nan 8.240 nan 0.000 0.435 73 L N 0.253 121.552 121.223 0.126 0.000 2.046 73 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 73 L C 2.735 179.707 176.870 0.171 0.000 1.077 73 L CA 1.489 56.431 54.840 0.170 0.000 0.747 73 L CB -0.642 41.505 42.059 0.147 0.000 0.896 73 L HN 0.425 nan 8.230 nan 0.000 0.432 74 H N -0.176 118.939 119.070 0.075 0.000 2.357 74 H HA -0.140 4.416 4.556 -0.001 0.000 0.301 74 H C 2.254 177.621 175.328 0.066 0.000 1.082 74 H CA 1.320 57.401 56.048 0.055 0.000 1.342 74 H CB 0.327 30.110 29.762 0.036 0.000 1.389 74 H HN 0.346 nan 8.280 nan 0.000 0.511 75 Q N 0.066 119.961 119.800 0.159 0.000 2.077 75 Q HA -0.206 4.133 4.340 -0.001 0.000 0.206 75 Q C 2.346 178.409 176.000 0.105 0.000 0.989 75 Q CA 1.652 57.521 55.803 0.110 0.000 0.853 75 Q CB -0.710 28.090 28.738 0.104 0.000 0.907 75 Q HN 0.612 nan 8.270 nan 0.000 0.418 76 H N 1.041 120.125 119.070 0.023 0.000 2.387 76 H HA -0.068 4.488 4.556 -0.001 0.000 0.299 76 H C 1.966 177.293 175.328 -0.002 0.000 1.099 76 H CA 1.948 58.023 56.048 0.046 0.000 1.315 76 H CB 0.050 29.877 29.762 0.109 0.000 1.380 76 H HN 0.095 nan 8.280 nan 0.000 0.513 77 K N -0.160 120.164 120.400 -0.127 0.000 2.097 77 K HA -0.059 4.261 4.320 -0.001 0.000 0.206 77 K C 2.149 178.617 176.600 -0.220 0.000 1.049 77 K CA 1.219 57.350 56.287 -0.260 0.000 0.933 77 K CB -0.047 32.252 32.500 -0.334 0.000 0.717 77 K HN 0.316 nan 8.250 nan 0.000 0.442 78 L N -0.933 120.175 121.223 -0.192 0.000 2.478 78 L HA 0.008 4.347 4.340 -0.001 0.000 0.223 78 L C 1.394 178.239 176.870 -0.041 0.000 1.140 78 L CA 0.833 55.605 54.840 -0.114 0.000 0.842 78 L CB 0.028 42.046 42.059 -0.068 0.000 0.953 78 L HN 0.610 nan 8.230 nan 0.000 0.452 79 G N -0.438 108.355 108.800 -0.010 0.000 2.213 79 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.226 79 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.226 79 G C 1.022 175.958 174.900 0.059 0.000 0.992 79 G CA -0.199 44.918 45.100 0.028 0.000 0.632 79 G HN 0.207 nan 8.290 nan 0.000 0.511 80 R N 0.665 121.197 120.500 0.054 0.000 2.323 80 R HA 0.463 4.803 4.340 -0.001 0.000 0.198 80 R C 0.906 177.246 176.300 0.066 0.000 0.988 80 R CA 1.009 57.141 56.100 0.053 0.000 1.041 80 R CB 0.156 30.483 30.300 0.045 0.000 0.926 80 R HN 0.846 nan 8.270 nan 0.000 0.476 81 A N 1.071 123.954 122.820 0.105 0.000 2.357 81 A HA 0.257 4.577 4.320 -0.001 0.000 0.295 81 A C -0.022 177.609 177.584 0.078 0.000 1.121 81 A CA -0.524 51.563 52.037 0.083 0.000 0.742 81 A CB 1.239 20.292 19.000 0.088 0.000 1.181 81 A HN 0.114 nan 8.150 nan 0.000 0.454 82 S N 3.567 119.284 115.700 0.028 0.000 2.593 82 S HA -0.061 4.408 4.470 -0.001 0.000 0.300 82 S C 1.146 175.727 174.600 -0.032 0.000 1.267 82 S CA 0.362 58.575 58.200 0.022 0.000 1.065 82 S CB 0.003 63.198 63.200 -0.009 0.000 0.807 82 S HN 0.951 nan 8.310 nan 0.000 0.499 83 W N 6.320 127.533 121.300 -0.145 0.000 2.333 83 W HA -0.086 4.573 4.660 -0.001 0.000 0.316 83 W C -1.606 174.811 176.519 -0.170 0.000 1.215 83 W CA 1.647 58.841 57.345 -0.251 0.000 1.278 83 W CB -1.854 27.512 29.460 -0.155 0.000 1.154 83 W HN 0.646 nan 8.180 nan 0.000 0.486 84 P HA -0.205 nan 4.420 nan 0.000 0.218 84 P C 1.822 178.902 177.300 -0.368 0.000 1.147 84 P CA 2.797 65.687 63.100 -0.350 0.000 0.827 84 P CB -0.234 31.395 31.700 -0.117 0.000 0.778 85 S N -1.098 114.421 115.700 -0.303 0.000 2.336 85 S HA -0.082 4.388 4.470 -0.001 0.000 0.216 85 S C 1.995 176.399 174.600 -0.326 0.000 1.032 85 S CA 1.207 59.262 58.200 -0.241 0.000 0.973 85 S CB -1.185 61.926 63.200 -0.147 0.000 0.888 85 S HN -0.041 nan 8.310 nan 0.000 0.455 86 V N 2.411 122.066 119.914 -0.431 0.000 2.278 86 V HA -0.317 3.803 4.120 -0.001 0.000 0.251 86 V C 2.576 178.288 176.094 -0.638 0.000 1.062 86 V CA 2.329 64.335 62.300 -0.490 0.000 1.038 86 V CB -1.079 30.365 31.823 -0.632 0.000 0.646 86 V HN 0.407 nan 8.190 nan 0.000 0.447 87 Q N 0.326 119.473 119.800 -1.089 0.000 2.047 87 Q HA -0.352 3.987 4.340 -0.001 0.000 0.211 87 Q C 2.284 178.084 176.000 -0.333 0.000 1.005 87 Q CA 2.858 58.161 55.803 -0.834 0.000 0.866 87 Q CB -0.525 27.704 28.738 -0.848 0.000 0.938 87 Q HN 0.655 nan 8.270 nan 0.000 0.414 88 Q N -0.708 118.920 119.800 -0.286 0.000 2.124 88 Q HA -0.064 4.276 4.340 -0.001 0.000 0.202 88 Q C 1.881 177.793 176.000 -0.147 0.000 0.977 88 Q CA 2.065 57.768 55.803 -0.166 0.000 0.850 88 Q CB -0.993 27.660 28.738 -0.141 0.000 0.901 88 Q HN 0.520 nan 8.270 nan 0.000 0.429 89 G N 0.392 109.095 108.800 -0.161 0.000 2.421 89 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.216 89 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.216 89 G C 1.355 176.199 174.900 -0.093 0.000 1.171 89 G CA 0.998 46.031 45.100 -0.113 0.000 0.775 89 G HN 0.399 nan 8.290 nan 0.000 0.543 90 L N 0.065 121.238 121.223 -0.083 0.000 2.012 90 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 90 L C 2.981 179.729 176.870 -0.204 0.000 1.073 90 L CA 1.821 56.651 54.840 -0.017 0.000 0.748 90 L CB -0.601 41.547 42.059 0.149 0.000 0.891 90 L HN 0.341 nan 8.230 nan 0.000 0.431 91 Q N -0.113 119.521 119.800 -0.277 0.000 2.096 91 Q HA -0.278 4.062 4.340 -0.001 0.000 0.204 91 Q C 2.267 178.080 176.000 -0.312 0.000 0.982 91 Q CA 1.796 57.275 55.803 -0.541 0.000 0.850 91 Q CB -0.004 28.603 28.738 -0.218 0.000 0.901 91 Q HN 0.536 nan 8.270 nan 0.000 0.422 92 Q N -0.622 119.073 119.800 -0.175 0.000 2.046 92 Q HA -0.137 4.202 4.340 -0.001 0.000 0.200 92 Q C 2.276 178.226 176.000 -0.084 0.000 0.975 92 Q CA 1.400 57.137 55.803 -0.110 0.000 0.836 92 Q CB -0.153 28.532 28.738 -0.089 0.000 0.896 92 Q HN 0.329 nan 8.270 nan 0.000 0.428 93 S N 0.180 115.836 115.700 -0.073 0.000 2.370 93 S HA -0.198 4.271 4.470 -0.001 0.000 0.226 93 S C 1.642 176.239 174.600 -0.006 0.000 1.033 93 S CA 1.199 59.394 58.200 -0.009 0.000 1.011 93 S CB -0.319 62.892 63.200 0.017 0.000 0.852 93 S HN 0.437 nan 8.310 nan 0.000 0.457 94 F N 1.877 121.650 119.950 -0.295 0.000 2.051 94 F HA 0.013 4.539 4.527 -0.001 0.000 0.296 94 F C 1.936 177.550 175.800 -0.310 0.000 1.122 94 F CA 1.589 59.364 58.000 -0.375 0.000 1.201 94 F CB -0.616 37.876 39.000 -0.846 0.000 0.978 94 F HN 0.171 nan 8.300 nan 0.000 0.472 95 L N -0.134 120.938 121.223 -0.252 0.000 2.129 95 L HA -0.327 4.012 4.340 -0.001 0.000 0.212 95 L C 2.735 179.453 176.870 -0.254 0.000 1.087 95 L CA 1.903 56.569 54.840 -0.290 0.000 0.757 95 L CB -0.974 41.016 42.059 -0.115 0.000 0.896 95 L HN 0.427 nan 8.230 nan 0.000 0.434 96 H N -0.309 118.616 119.070 -0.242 0.000 2.326 96 H HA -0.160 4.395 4.556 -0.001 0.000 0.301 96 H C 2.259 177.486 175.328 -0.169 0.000 1.081 96 H CA 1.934 57.883 56.048 -0.164 0.000 1.334 96 H CB 0.254 29.956 29.762 -0.101 0.000 1.385 96 H HN 0.431 nan 8.280 nan 0.000 0.504 97 T N -0.426 113.954 114.554 -0.290 0.000 2.881 97 T HA -0.160 4.190 4.350 -0.001 0.000 0.270 97 T C 2.060 176.613 174.700 -0.245 0.000 1.068 97 T CA 1.118 63.070 62.100 -0.246 0.000 1.131 97 T CB -0.628 68.186 68.868 -0.090 0.000 0.871 97 T HN 0.187 nan 8.240 nan 0.000 0.479 98 L N 1.527 122.391 121.223 -0.599 0.000 2.275 98 L HA 0.034 4.374 4.340 -0.001 0.000 0.215 98 L C 1.818 178.534 176.870 -0.257 0.000 1.119 98 L CA 1.549 55.961 54.840 -0.715 0.000 0.790 98 L CB -0.606 40.878 42.059 -0.958 0.000 0.919 98 L HN 0.165 nan 8.230 nan 0.000 0.443 99 D N -1.193 119.083 120.400 -0.207 0.000 2.183 99 D HA -0.110 4.530 4.640 -0.001 0.000 0.203 99 D C 2.109 178.391 176.300 -0.030 0.000 0.969 99 D CA 1.466 55.404 54.000 -0.103 0.000 0.842 99 D CB 0.134 40.872 40.800 -0.103 0.000 0.957 99 D HN 0.542 nan 8.370 nan 0.000 0.484 100 S N -0.717 114.961 115.700 -0.037 0.000 2.575 100 S HA -0.047 4.423 4.470 -0.001 0.000 0.215 100 S C 1.700 176.385 174.600 0.142 0.000 0.966 100 S CA -0.315 57.902 58.200 0.027 0.000 0.911 100 S CB -0.359 62.817 63.200 -0.040 0.000 0.780 100 S HN 0.080 nan 8.310 nan 0.000 0.514 101 Y N 3.620 123.913 120.300 -0.012 0.000 2.465 101 Y HA -0.116 4.434 4.550 -0.001 0.000 0.289 101 Y C 2.418 178.459 175.900 0.235 0.000 1.150 101 Y CA 0.836 58.995 58.100 0.098 0.000 1.293 101 Y CB -0.676 37.836 38.460 0.087 0.000 0.977 101 Y HN 0.480 nan 8.280 nan 0.000 0.556 102 R N 0.502 121.203 120.500 0.335 0.000 2.343 102 R HA -0.220 4.120 4.340 -0.001 0.000 0.264 102 R C 0.118 176.604 176.300 0.310 0.000 1.212 102 R CA 1.481 57.797 56.100 0.360 0.000 1.037 102 R CB -1.434 28.982 30.300 0.192 0.000 0.874 102 R HN 0.267 nan 8.270 nan 0.000 0.489 103 I N 2.053 122.721 120.570 0.163 0.000 2.371 103 I HA 0.117 4.286 4.170 -0.001 0.000 0.290 103 I C 0.067 176.103 176.117 -0.136 0.000 1.028 103 I CA -0.750 60.542 61.300 -0.013 0.000 1.345 103 I CB 1.377 39.354 38.000 -0.038 0.000 1.407 103 I HN 0.033 nan 8.210 nan 0.000 0.501 104 L N 7.440 128.431 121.223 -0.387 0.000 2.385 104 L HA 0.180 4.520 4.340 -0.001 0.000 0.285 104 L C 0.221 176.904 176.870 -0.312 0.000 1.125 104 L CA 0.105 54.609 54.840 -0.560 0.000 0.890 104 L CB -0.437 41.181 42.059 -0.735 0.000 1.251 104 L HN 0.593 nan 8.230 nan 0.000 0.445 105 Q N 5.929 125.580 119.800 -0.248 0.000 2.673 105 Q HA 0.335 4.674 4.340 -0.001 0.000 0.224 105 Q C -1.003 174.886 176.000 -0.184 0.000 1.226 105 Q CA -0.387 55.313 55.803 -0.172 0.000 1.019 105 Q CB 0.446 29.105 28.738 -0.131 0.000 1.312 105 Q HN 0.309 nan 8.270 nan 0.000 0.566 106 K N 0.255 120.580 120.400 -0.126 0.000 1.911 106 K HA 0.035 4.354 4.320 -0.001 0.000 1.037 106 K C -1.702 174.908 176.600 0.016 0.000 0.953 106 K CA 0.162 56.444 56.287 -0.009 0.000 0.921 106 K CB -1.093 31.396 32.500 -0.019 0.000 3.484 106 K HN 0.544 nan 8.250 nan 0.000 0.103 107 A N 1.433 124.315 122.820 0.102 0.000 2.469 107 A HA 1.013 5.333 4.320 -0.001 0.000 0.299 107 A C -1.220 176.428 177.584 0.108 0.000 1.098 107 A CA 0.147 52.235 52.037 0.086 0.000 0.737 107 A CB 2.152 21.127 19.000 -0.042 0.000 1.312 107 A HN 1.317 nan 8.150 nan 0.000 0.414 108 A N 0.992 123.854 122.820 0.070 0.000 2.586 108 A HA 0.926 5.246 4.320 -0.001 0.000 0.291 108 A C -3.288 174.245 177.584 -0.085 0.000 1.062 108 A CA -0.961 51.004 52.037 -0.119 0.000 0.666 108 A CB 1.426 20.073 19.000 -0.588 0.000 1.281 108 A HN 0.677 nan 8.150 nan 0.000 0.421 109 P HA 0.788 nan 4.420 nan 0.000 0.350 109 P C -0.094 177.043 177.300 -0.271 0.000 1.178 109 P CA -0.014 62.938 63.100 -0.248 0.000 0.790 109 P CB 1.216 32.865 31.700 -0.084 0.000 1.448 110 F N -3.190 116.694 119.950 -0.111 0.000 1.772 110 F HA 0.574 5.100 4.527 -0.001 0.000 0.237 110 F C -0.621 175.123 175.800 -0.093 0.000 1.224 110 F CA -0.389 57.588 58.000 -0.040 0.000 1.315 110 F CB 0.449 39.572 39.000 0.205 0.000 1.872 110 F HN 0.267 nan 8.300 nan 0.000 0.307 111 D N -1.285 119.445 120.400 0.550 0.000 2.926 111 D HA 0.264 4.904 4.640 -0.001 0.000 0.282 111 D C 0.331 176.537 176.300 -0.156 0.000 1.201 111 D CA -0.198 53.800 54.000 -0.004 0.000 0.735 111 D CB 1.225 42.045 40.800 0.033 0.000 1.257 111 D HN 0.329 nan 8.370 nan 0.000 0.428 112 R N -0.033 120.353 120.500 -0.189 0.000 1.196 112 R HA -0.208 4.132 4.340 -0.001 0.000 0.018 112 R C -0.281 175.995 176.300 -0.040 0.000 0.961 112 R CA 2.051 58.120 56.100 -0.051 0.000 1.985 112 R CB -1.173 29.093 30.300 -0.057 0.000 0.134 112 R HN 0.853 nan 8.270 nan 0.000 0.731 113 R N -1.498 118.966 120.500 -0.060 0.000 4.584 113 R HA 0.356 4.696 4.340 -0.001 0.000 0.251 113 R C -1.688 174.683 176.300 0.118 0.000 0.957 113 R CA 0.406 56.508 56.100 0.002 0.000 1.195 113 R CB 0.413 30.758 30.300 0.074 0.000 1.233 113 R HN 0.431 nan 8.270 nan 0.000 0.630 114 A N 1.148 124.008 122.820 0.066 0.000 2.363 114 A HA 0.459 4.779 4.320 -0.001 0.000 0.270 114 A C 0.868 178.492 177.584 0.067 0.000 1.121 114 A CA 0.565 52.655 52.037 0.089 0.000 0.800 114 A CB 0.658 19.641 19.000 -0.028 0.000 1.052 114 A HN 0.837 nan 8.150 nan 0.000 0.493 115 T N -2.108 112.491 114.554 0.074 0.000 3.028 115 T HA 0.353 4.703 4.350 -0.001 0.000 0.262 115 T C 0.231 174.952 174.700 0.036 0.000 0.916 115 T CA 0.486 62.609 62.100 0.040 0.000 0.873 115 T CB 0.083 68.962 68.868 0.019 0.000 1.232 115 T HN 0.552 nan 8.240 nan 0.000 0.529 116 S N 0.710 116.433 115.700 0.039 0.000 2.572 116 S HA 0.692 5.162 4.470 -0.001 0.000 0.274 116 S C -1.629 172.985 174.600 0.023 0.000 1.150 116 S CA -0.767 57.449 58.200 0.025 0.000 0.944 116 S CB 2.216 65.420 63.200 0.006 0.000 1.071 116 S HN 0.424 nan 8.310 nan 0.000 0.479 117 L N 2.726 123.969 121.223 0.033 0.000 2.385 117 L HA 0.891 5.231 4.340 -0.001 0.000 0.273 117 L C -0.912 176.000 176.870 0.070 0.000 0.990 117 L CA -0.502 54.353 54.840 0.025 0.000 0.821 117 L CB 1.512 43.586 42.059 0.025 0.000 1.279 117 L HN 0.852 nan 8.230 nan 0.000 0.412 118 A N 3.856 126.723 122.820 0.080 0.000 2.398 118 A HA 0.535 4.855 4.320 -0.001 0.000 0.301 118 A C -2.051 175.733 177.584 0.332 0.000 1.041 118 A CA -0.408 51.779 52.037 0.249 0.000 0.711 118 A CB 0.906 20.076 19.000 0.282 0.000 1.240 118 A HN 0.771 nan 8.150 nan 0.000 0.420 119 W N 2.280 123.768 121.300 0.313 0.000 2.365 119 W HA 0.336 4.996 4.660 -0.001 0.000 0.316 119 W C 0.881 177.416 176.519 0.027 0.000 1.164 119 W CA 0.153 57.628 57.345 0.218 0.000 1.204 119 W CB 0.737 30.278 29.460 0.136 0.000 1.213 119 W HN 0.734 nan 8.180 nan 0.000 0.539 120 H N 6.477 125.523 119.070 -0.040 0.000 3.034 120 H HA -0.031 4.525 4.556 -0.001 0.000 0.324 120 H C -1.299 173.773 175.328 -0.427 0.000 1.015 120 H CA -0.456 55.022 56.048 -0.951 0.000 1.429 120 H CB 1.335 30.669 29.762 -0.713 0.000 1.429 120 H HN 0.235 nan 8.280 nan 0.000 0.585 121 P HA -0.104 nan 4.420 nan 0.000 0.221 121 P C 0.623 177.785 177.300 -0.231 0.000 1.145 121 P CA 1.256 64.120 63.100 -0.394 0.000 0.795 121 P CB 0.529 31.980 31.700 -0.415 0.000 0.775 122 T N -3.113 111.344 114.554 -0.161 0.000 3.221 122 T HA 0.071 4.420 4.350 -0.001 0.000 0.250 122 T C 0.461 175.254 174.700 0.154 0.000 0.988 122 T CA -0.095 62.018 62.100 0.022 0.000 1.163 122 T CB -0.546 68.338 68.868 0.027 0.000 1.098 122 T HN 0.103 nan 8.240 nan 0.000 0.422 123 H N 2.991 122.202 119.070 0.236 0.000 2.929 123 H HA 0.223 4.778 4.556 -0.001 0.000 0.317 123 H C -2.181 173.150 175.328 0.004 0.000 1.031 123 H CA -2.307 53.693 56.048 -0.080 0.000 1.466 123 H CB 0.086 29.606 29.762 -0.404 0.000 1.482 123 H HN 0.178 nan 8.280 nan 0.000 0.561 124 P HA 0.130 nan 4.420 nan 0.000 0.256 124 P C 0.702 178.054 177.300 0.086 0.000 1.384 124 P CA 0.347 63.470 63.100 0.039 0.000 0.879 124 P CB 0.648 32.353 31.700 0.008 0.000 1.403 125 S N -2.151 113.513 115.700 -0.061 0.000 2.619 125 S HA 0.102 4.572 4.470 -0.001 0.000 0.238 125 S C 0.630 174.836 174.600 -0.656 0.000 1.068 125 S CA 0.149 57.944 58.200 -0.674 0.000 0.926 125 S CB 0.117 62.911 63.200 -0.677 0.000 0.864 125 S HN 0.101 nan 8.310 nan 0.000 0.493 126 T N 2.132 116.583 114.554 -0.172 0.000 2.794 126 T HA 0.521 4.870 4.350 -0.001 0.000 0.296 126 T C -0.614 174.098 174.700 0.020 0.000 0.949 126 T CA 0.050 62.082 62.100 -0.114 0.000 1.101 126 T CB 1.457 70.260 68.868 -0.107 0.000 0.905 126 T HN -0.045 nan 8.240 nan 0.000 0.516 127 V N 2.295 122.165 119.914 -0.073 0.000 2.638 127 V HA 0.715 4.835 4.120 -0.001 0.000 0.306 127 V C -0.268 175.872 176.094 0.076 0.000 1.052 127 V CA -0.952 61.265 62.300 -0.139 0.000 0.885 127 V CB 1.915 33.436 31.823 -0.504 0.000 0.999 127 V HN 1.098 nan 8.190 nan 0.000 0.424 128 A N 4.868 127.779 122.820 0.152 0.000 2.312 128 A HA 0.903 5.222 4.320 -0.001 0.000 0.326 128 A C -0.952 176.629 177.584 -0.006 0.000 1.172 128 A CA -0.466 51.587 52.037 0.026 0.000 0.821 128 A CB 1.480 20.387 19.000 -0.154 0.000 1.166 128 A HN 0.757 nan 8.150 nan 0.000 0.493 129 V N 1.352 121.271 119.914 0.009 0.000 2.760 129 V HA 0.689 4.808 4.120 -0.001 0.000 0.309 129 V C 0.623 176.769 176.094 0.087 0.000 1.077 129 V CA -0.136 62.192 62.300 0.046 0.000 0.910 129 V CB 2.047 33.903 31.823 0.054 0.000 1.008 129 V HN 1.252 nan 8.190 nan 0.000 0.424 130 G N 1.637 110.480 108.800 0.071 0.000 2.441 130 G HA2 0.661 4.620 3.960 -0.001 0.000 0.334 130 G HA3 0.661 4.620 3.960 -0.001 0.000 0.334 130 G C -0.660 174.322 174.900 0.137 0.000 1.161 130 G CA -0.386 44.728 45.100 0.023 0.000 0.935 130 G HN 0.826 nan 8.290 nan 0.000 0.488 131 S N -0.209 115.469 115.700 -0.038 0.000 2.542 131 S HA 0.357 4.826 4.470 -0.001 0.000 0.293 131 S C 1.046 175.588 174.600 -0.097 0.000 1.089 131 S CA -0.624 57.536 58.200 -0.066 0.000 0.961 131 S CB 2.000 64.878 63.200 -0.537 0.000 1.062 131 S HN 0.540 nan 8.310 nan 0.000 0.483 132 K N 3.026 123.392 120.400 -0.057 0.000 2.218 132 K HA -0.026 4.294 4.320 -0.001 0.000 0.205 132 K C 1.785 178.322 176.600 -0.104 0.000 1.046 132 K CA 2.133 58.374 56.287 -0.076 0.000 0.933 132 K CB -0.858 31.603 32.500 -0.065 0.000 0.728 132 K HN 0.761 nan 8.250 nan 0.000 0.454 133 G N -1.485 107.236 108.800 -0.132 0.000 2.394 133 G HA2 0.037 3.996 3.960 -0.001 0.000 0.215 133 G HA3 0.037 3.996 3.960 -0.001 0.000 0.215 133 G C 0.975 175.782 174.900 -0.156 0.000 1.165 133 G CA 0.734 45.749 45.100 -0.141 0.000 0.784 133 G HN 0.530 nan 8.290 nan 0.000 0.535 134 G N -0.589 108.091 108.800 -0.200 0.000 2.321 134 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.174 134 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.174 134 G C -0.394 174.350 174.900 -0.259 0.000 1.008 134 G CA 0.025 45.017 45.100 -0.180 0.000 0.739 134 G HN 0.345 nan 8.290 nan 0.000 0.502 135 D N 0.463 120.613 120.400 -0.416 0.000 2.345 135 D HA 0.520 5.160 4.640 -0.001 0.000 0.247 135 D C 0.002 175.948 176.300 -0.591 0.000 1.108 135 D CA 0.441 54.050 54.000 -0.651 0.000 0.894 135 D CB 1.937 42.105 40.800 -1.054 0.000 1.203 135 D HN 0.145 nan 8.370 nan 0.000 0.430 136 I N 1.740 121.918 120.570 -0.654 0.000 2.447 136 I HA 0.234 4.404 4.170 -0.001 0.000 0.287 136 I C -0.166 175.648 176.117 -0.504 0.000 1.023 136 I CA -0.358 60.654 61.300 -0.479 0.000 1.083 136 I CB 1.865 39.564 38.000 -0.502 0.000 1.245 136 I HN 0.136 nan 8.210 nan 0.000 0.434 137 M N 7.252 126.750 119.600 -0.170 0.000 2.227 137 M HA 0.460 4.940 4.480 -0.001 0.000 0.335 137 M C -1.809 174.540 176.300 0.081 0.000 1.053 137 M CA -0.694 54.622 55.300 0.027 0.000 0.973 137 M CB 1.341 34.108 32.600 0.278 0.000 1.623 137 M HN 0.456 nan 8.290 nan 0.000 0.434 138 L N 7.175 128.445 121.223 0.078 0.000 2.287 138 L HA 0.372 4.711 4.340 -0.001 0.000 0.280 138 L C -2.101 174.851 176.870 0.136 0.000 1.055 138 L CA 0.066 54.877 54.840 -0.049 0.000 0.863 138 L CB 0.492 42.310 42.059 -0.402 0.000 1.245 138 L HN 0.958 nan 8.230 nan 0.000 0.432 139 W N 6.366 127.644 121.300 -0.037 0.000 2.362 139 W HA 0.334 4.994 4.660 -0.001 0.000 0.316 139 W C -0.564 175.934 176.519 -0.035 0.000 1.024 139 W CA -1.464 55.883 57.345 0.005 0.000 1.270 139 W CB 0.836 30.329 29.460 0.056 0.000 1.273 139 W HN 0.608 nan 8.180 nan 0.000 0.424 140 N N 6.405 125.153 118.700 0.081 0.000 2.500 140 N HA 0.284 5.024 4.740 -0.001 0.000 0.236 140 N C -0.019 175.325 175.510 -0.276 0.000 1.022 140 N CA -0.537 52.351 53.050 -0.270 0.000 0.935 140 N CB 0.268 38.661 38.487 -0.157 0.000 1.147 140 N HN 0.193 nan 8.380 nan 0.000 0.512 141 F N 1.904 121.502 119.950 -0.586 0.000 2.390 141 F HA 0.523 5.049 4.527 -0.001 0.000 0.307 141 F C 1.523 177.264 175.800 -0.098 0.000 1.227 141 F CA -0.543 57.246 58.000 -0.351 0.000 1.179 141 F CB -0.038 38.553 39.000 -0.682 0.000 1.280 141 F HN 0.435 nan 8.300 nan 0.000 0.548 142 G N 0.605 109.561 108.800 0.259 0.000 2.249 142 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.273 142 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.273 142 G C -0.043 174.887 174.900 0.050 0.000 1.036 142 G CA 0.760 45.944 45.100 0.140 0.000 0.824 142 G HN 0.950 nan 8.290 nan 0.000 0.504 143 I N -1.828 118.795 120.570 0.088 0.000 5.157 143 I HA 0.203 4.373 4.170 -0.001 0.000 0.350 143 I C 0.647 176.821 176.117 0.095 0.000 1.233 143 I CA 0.284 61.620 61.300 0.060 0.000 1.476 143 I CB 0.295 38.305 38.000 0.017 0.000 1.619 143 I HN 0.125 nan 8.210 nan 0.000 0.557 144 K N 1.743 122.239 120.400 0.160 0.000 3.244 144 K HA -0.250 4.069 4.320 -0.001 0.000 0.270 144 K C -0.536 176.120 176.600 0.093 0.000 1.016 144 K CA 0.961 57.329 56.287 0.136 0.000 0.754 144 K CB -1.495 31.060 32.500 0.092 0.000 1.326 144 K HN 0.324 nan 8.250 nan 0.000 0.465 145 D N 0.762 121.228 120.400 0.109 0.000 2.563 145 D HA 0.117 4.756 4.640 -0.001 0.000 0.237 145 D C -0.998 175.338 176.300 0.061 0.000 1.282 145 D CA -0.191 53.852 54.000 0.072 0.000 0.816 145 D CB 0.462 41.303 40.800 0.068 0.000 1.066 145 D HN 0.266 nan 8.370 nan 0.000 0.501 146 K N 1.111 121.538 120.400 0.044 0.000 6.228 146 K HA -0.106 4.214 4.320 -0.001 0.000 0.581 146 K C -2.498 174.126 176.600 0.041 0.000 1.437 146 K CA -0.024 56.266 56.287 0.004 0.000 1.549 146 K CB -1.122 31.376 32.500 -0.003 0.000 1.807 146 K HN 0.198 nan 8.250 nan 0.000 0.358 147 P HA -0.096 nan 4.420 nan 0.000 0.263 147 P C -0.129 177.269 177.300 0.163 0.000 1.175 147 P CA 0.319 63.493 63.100 0.123 0.000 0.761 147 P CB 0.382 32.127 31.700 0.074 0.000 0.794 148 T N 3.439 118.087 114.554 0.156 0.000 2.934 148 T HA 0.168 4.517 4.350 -0.001 0.000 0.306 148 T C -0.125 174.726 174.700 0.251 0.000 1.042 148 T CA 0.675 62.882 62.100 0.178 0.000 1.145 148 T CB -0.228 68.726 68.868 0.144 0.000 0.982 148 T HN 0.248 nan 8.240 nan 0.000 0.544 149 F N 2.418 122.414 119.950 0.076 0.000 2.556 149 F HA 0.632 5.158 4.527 -0.001 0.000 0.314 149 F C -0.975 174.855 175.800 0.050 0.000 1.106 149 F CA -1.254 56.779 58.000 0.054 0.000 0.911 149 F CB 1.291 40.303 39.000 0.019 0.000 1.190 149 F HN 0.399 nan 8.300 nan 0.000 0.448 150 I N 5.183 125.568 120.570 -0.308 0.000 2.418 150 I HA 0.333 4.502 4.170 -0.001 0.000 0.287 150 I C -0.713 175.231 176.117 -0.288 0.000 1.008 150 I CA -0.829 60.380 61.300 -0.151 0.000 1.104 150 I CB 1.871 39.806 38.000 -0.109 0.000 1.264 150 I HN 0.437 nan 8.210 nan 0.000 0.438 151 K N 4.253 124.662 120.400 0.014 0.000 2.201 151 K HA 0.606 4.926 4.320 -0.001 0.000 0.278 151 K C 0.113 176.680 176.600 -0.056 0.000 1.027 151 K CA -0.280 56.023 56.287 0.026 0.000 0.909 151 K CB 1.464 34.058 32.500 0.156 0.000 1.062 151 K HN 0.828 nan 8.250 nan 0.000 0.465 152 G N 2.647 111.381 108.800 -0.109 0.000 2.613 152 G HA2 0.176 4.136 3.960 -0.001 0.000 0.303 152 G HA3 0.176 4.136 3.960 -0.001 0.000 0.303 152 G C 1.091 175.947 174.900 -0.074 0.000 1.312 152 G CA -0.730 44.312 45.100 -0.098 0.000 1.036 152 G HN 0.505 nan 8.290 nan 0.000 0.513 153 I N 0.734 121.262 120.570 -0.070 0.000 2.091 153 I HA -0.175 3.994 4.170 -0.001 0.000 0.240 153 I C 2.724 178.803 176.117 -0.063 0.000 1.046 153 I CA 2.610 63.873 61.300 -0.061 0.000 1.306 153 I CB -1.515 36.445 38.000 -0.067 0.000 1.018 153 I HN 1.011 nan 8.210 nan 0.000 0.404 154 G N -0.646 108.106 108.800 -0.080 0.000 2.358 154 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.224 154 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.224 154 G C 1.224 176.085 174.900 -0.065 0.000 1.073 154 G CA 0.999 46.056 45.100 -0.072 0.000 0.635 154 G HN 0.735 nan 8.290 nan 0.000 0.509 155 A N 0.600 123.381 122.820 -0.066 0.000 1.935 155 A HA 0.579 4.898 4.320 -0.001 0.000 0.211 155 A C 2.364 179.887 177.584 -0.102 0.000 1.388 155 A CA 2.383 54.379 52.037 -0.068 0.000 0.600 155 A CB -1.165 17.799 19.000 -0.060 0.000 1.011 155 A HN 1.819 nan 8.150 nan 0.000 0.481 156 G N -3.063 105.658 108.800 -0.132 0.000 3.048 156 G HA2 0.378 4.337 3.960 -0.001 0.000 0.151 156 G HA3 0.378 4.337 3.960 -0.001 0.000 0.151 156 G C 1.290 176.075 174.900 -0.192 0.000 1.803 156 G CA 0.611 45.585 45.100 -0.211 0.000 1.047 156 G HN 1.908 nan 8.290 nan 0.000 0.513 157 G N -1.364 107.315 108.800 -0.202 0.000 2.175 157 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.265 157 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.265 157 G C 0.778 175.598 174.900 -0.134 0.000 0.979 157 G CA 1.311 46.326 45.100 -0.142 0.000 0.663 157 G HN 1.464 nan 8.290 nan 0.000 0.533 158 S N -0.652 114.950 115.700 -0.163 0.000 2.561 158 S HA 0.248 4.717 4.470 -0.001 0.000 0.294 158 S C 0.724 175.282 174.600 -0.070 0.000 1.294 158 S CA -0.070 58.059 58.200 -0.120 0.000 1.055 158 S CB 0.058 63.184 63.200 -0.123 0.000 0.819 158 S HN 0.507 nan 8.310 nan 0.000 0.503 159 I N 4.901 125.440 120.570 -0.052 0.000 2.308 159 I HA 0.146 4.315 4.170 -0.001 0.000 0.293 159 I C 1.606 177.732 176.117 0.014 0.000 1.078 159 I CA 0.219 61.510 61.300 -0.016 0.000 1.292 159 I CB 1.133 39.107 38.000 -0.042 0.000 1.423 159 I HN 0.865 nan 8.210 nan 0.000 0.493 160 T N 1.278 115.864 114.554 0.055 0.000 3.081 160 T HA 0.400 4.749 4.350 -0.001 0.000 0.250 160 T C 0.690 175.418 174.700 0.048 0.000 1.100 160 T CA 0.122 62.267 62.100 0.075 0.000 1.038 160 T CB 0.011 68.972 68.868 0.156 0.000 0.962 160 T HN 0.637 nan 8.240 nan 0.000 0.516 161 G N 1.065 109.887 108.800 0.038 0.000 2.752 161 G HA2 0.531 4.491 3.960 -0.001 0.000 0.298 161 G HA3 0.531 4.491 3.960 -0.001 0.000 0.298 161 G C -1.896 173.016 174.900 0.021 0.000 1.434 161 G CA -1.022 44.083 45.100 0.008 0.000 1.004 161 G HN 0.761 nan 8.290 nan 0.000 0.560 162 L N -0.196 121.037 121.223 0.015 0.000 2.516 162 L HA 0.941 5.280 4.340 -0.001 0.000 0.267 162 L C -1.387 175.520 176.870 0.061 0.000 0.957 162 L CA -0.988 53.873 54.840 0.035 0.000 0.860 162 L CB 2.055 44.087 42.059 -0.044 0.000 1.265 162 L HN 0.282 nan 8.230 nan 0.000 0.403 163 K N 3.538 124.006 120.400 0.114 0.000 2.259 163 K HA 0.629 4.948 4.320 -0.001 0.000 0.252 163 K C -0.930 175.829 176.600 0.265 0.000 0.936 163 K CA -0.275 56.120 56.287 0.181 0.000 0.810 163 K CB 1.599 34.168 32.500 0.115 0.000 1.143 163 K HN 0.448 nan 8.250 nan 0.000 0.427 164 F N 1.502 121.586 119.950 0.223 0.000 2.553 164 F HA 0.030 4.557 4.527 -0.001 0.000 0.356 164 F C 1.301 177.247 175.800 0.245 0.000 1.142 164 F CA 0.141 58.298 58.000 0.262 0.000 1.322 164 F CB 0.378 39.472 39.000 0.157 0.000 1.126 164 F HN 0.434 nan 8.300 nan 0.000 0.599 165 N N 4.406 123.355 118.700 0.415 0.000 2.406 165 N HA 0.096 4.836 4.740 -0.001 0.000 0.265 165 N C -1.993 173.671 175.510 0.256 0.000 1.203 165 N CA -1.855 51.396 53.050 0.335 0.000 0.945 165 N CB 0.862 39.399 38.487 0.082 0.000 1.165 165 N HN 0.133 nan 8.380 nan 0.000 0.485 166 P HA -0.109 nan 4.420 nan 0.000 0.216 166 P C 1.303 178.648 177.300 0.076 0.000 1.150 166 P CA 1.143 64.301 63.100 0.096 0.000 0.837 166 P CB 0.286 32.019 31.700 0.056 0.000 0.786 167 L N -2.242 119.040 121.223 0.098 0.000 2.291 167 L HA 0.013 4.352 4.340 -0.001 0.000 0.214 167 L C 1.115 178.032 176.870 0.080 0.000 1.120 167 L CA 0.774 55.660 54.840 0.076 0.000 0.799 167 L CB -0.393 41.713 42.059 0.078 0.000 0.925 167 L HN 0.084 nan 8.230 nan 0.000 0.446 168 N N -0.613 118.149 118.700 0.103 0.000 2.599 168 N HA 0.014 4.754 4.740 -0.001 0.000 0.283 168 N C 0.444 176.068 175.510 0.190 0.000 1.160 168 N CA 0.154 53.275 53.050 0.118 0.000 0.869 168 N CB 1.379 39.919 38.487 0.089 0.000 1.448 168 N HN -0.075 nan 8.380 nan 0.000 0.535 169 T N -0.052 114.639 114.554 0.227 0.000 3.160 169 T HA 0.066 4.416 4.350 -0.001 0.000 0.257 169 T C 0.827 175.857 174.700 0.550 0.000 1.147 169 T CA 0.403 62.736 62.100 0.388 0.000 1.064 169 T CB -0.175 68.801 68.868 0.180 0.000 0.949 169 T HN 0.343 nan 8.240 nan 0.000 0.526 170 N N 1.372 120.310 118.700 0.396 0.000 2.467 170 N HA 0.098 4.838 4.740 -0.001 0.000 0.184 170 N C 0.368 176.167 175.510 0.481 0.000 1.106 170 N CA 0.379 53.689 53.050 0.433 0.000 0.892 170 N CB 0.182 38.824 38.487 0.257 0.000 0.969 170 N HN 0.686 nan 8.380 nan 0.000 0.454 171 Q N -0.410 119.580 119.800 0.317 0.000 2.399 171 Q HA 0.543 4.882 4.340 -0.001 0.000 0.276 171 Q C -1.018 174.951 176.000 -0.052 0.000 1.098 171 Q CA -0.917 54.866 55.803 -0.033 0.000 0.827 171 Q CB 2.249 30.888 28.738 -0.165 0.000 1.386 171 Q HN 0.131 nan 8.270 nan 0.000 0.443 172 F N -1.976 117.664 119.950 -0.516 0.000 2.629 172 F HA 0.668 5.194 4.527 -0.001 0.000 0.316 172 F C -1.430 174.090 175.800 -0.465 0.000 1.081 172 F CA -1.236 56.485 58.000 -0.465 0.000 0.954 172 F CB 0.871 39.414 39.000 -0.761 0.000 1.337 172 F HN 0.375 nan 8.300 nan 0.000 0.474 173 Y N 0.945 121.190 120.300 -0.092 0.000 2.453 173 Y HA 0.773 5.322 4.550 -0.001 0.000 0.326 173 Y C 0.074 175.988 175.900 0.024 0.000 1.186 173 Y CA -0.697 57.307 58.100 -0.160 0.000 1.200 173 Y CB 1.927 40.269 38.460 -0.196 0.000 1.247 173 Y HN 0.968 nan 8.280 nan 0.000 0.482 174 A N 0.692 123.587 122.820 0.125 0.000 2.488 174 A HA 0.640 4.959 4.320 -0.001 0.000 0.298 174 A C -1.263 176.362 177.584 0.069 0.000 1.044 174 A CA -0.753 51.359 52.037 0.125 0.000 0.693 174 A CB 1.135 20.247 19.000 0.187 0.000 1.272 174 A HN 0.531 nan 8.150 nan 0.000 0.402 175 S N 1.268 117.013 115.700 0.075 0.000 2.404 175 S HA 0.525 4.994 4.470 -0.001 0.000 0.309 175 S C 0.110 174.804 174.600 0.156 0.000 1.076 175 S CA -0.149 58.122 58.200 0.119 0.000 1.095 175 S CB 0.730 64.000 63.200 0.116 0.000 0.972 175 S HN 0.826 nan 8.310 nan 0.000 0.484 176 S N 3.007 118.824 115.700 0.196 0.000 2.549 176 S HA 0.406 4.876 4.470 -0.001 0.000 0.297 176 S C 0.957 175.660 174.600 0.171 0.000 1.115 176 S CA -0.734 57.548 58.200 0.137 0.000 1.059 176 S CB 0.892 64.143 63.200 0.085 0.000 1.046 176 S HN 0.809 nan 8.310 nan 0.000 0.506 177 M N 3.126 122.703 119.600 -0.038 0.000 2.630 177 M HA 0.050 4.529 4.480 -0.001 0.000 0.254 177 M C 1.077 177.209 176.300 -0.280 0.000 1.092 177 M CA 1.146 56.195 55.300 -0.418 0.000 1.087 177 M CB -0.177 31.989 32.600 -0.724 0.000 1.453 177 M HN 0.792 nan 8.290 nan 0.000 0.509 178 E N 0.070 120.226 120.200 -0.073 0.000 2.338 178 E HA -0.023 4.326 4.350 -0.001 0.000 0.197 178 E C 0.946 177.604 176.600 0.097 0.000 1.007 178 E CA 0.671 57.064 56.400 -0.013 0.000 0.849 178 E CB 0.035 29.737 29.700 0.003 0.000 0.774 178 E HN 0.751 nan 8.360 nan 0.000 0.506 179 G N 1.474 110.404 108.800 0.216 0.000 2.141 179 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.195 179 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.195 179 G C 0.153 175.333 174.900 0.466 0.000 1.012 179 G CA 0.217 45.486 45.100 0.283 0.000 0.696 179 G HN 0.286 nan 8.290 nan 0.000 0.508 180 T N -2.432 112.386 114.554 0.439 0.000 2.893 180 T HA 0.683 5.032 4.350 -0.001 0.000 0.293 180 T C -0.432 174.367 174.700 0.165 0.000 1.027 180 T CA -0.099 62.186 62.100 0.308 0.000 0.988 180 T CB 2.414 71.371 68.868 0.148 0.000 1.043 180 T HN 0.392 nan 8.240 nan 0.000 0.461 181 T N 3.363 117.879 114.554 -0.064 0.000 2.929 181 T HA 0.454 4.803 4.350 -0.001 0.000 0.331 181 T C 0.071 174.775 174.700 0.007 0.000 1.120 181 T CA -0.753 61.284 62.100 -0.105 0.000 0.973 181 T CB 0.079 68.756 68.868 -0.319 0.000 1.036 181 T HN 0.524 nan 8.240 nan 0.000 0.502 182 R N 1.961 122.457 120.500 -0.006 0.000 2.500 182 R HA 0.534 4.874 4.340 -0.001 0.000 0.275 182 R C -0.361 175.846 176.300 -0.156 0.000 1.051 182 R CA -0.812 55.256 56.100 -0.055 0.000 1.088 182 R CB 0.667 30.893 30.300 -0.123 0.000 1.063 182 R HN 0.388 nan 8.270 nan 0.000 0.511 183 L N 2.471 123.582 121.223 -0.186 0.000 2.305 183 L HA 0.443 4.783 4.340 -0.001 0.000 0.284 183 L C -1.124 175.425 176.870 -0.534 0.000 1.013 183 L CA -0.167 54.359 54.840 -0.524 0.000 0.819 183 L CB 1.221 43.038 42.059 -0.403 0.000 1.227 183 L HN 0.749 nan 8.230 nan 0.000 0.417 184 Q N 3.154 122.427 119.800 -0.880 0.000 2.379 184 Q HA 0.278 4.618 4.340 -0.001 0.000 0.278 184 Q C -1.458 173.962 176.000 -0.966 0.000 1.068 184 Q CA -0.711 54.565 55.803 -0.878 0.000 0.816 184 Q CB 2.735 30.875 28.738 -0.997 0.000 1.387 184 Q HN 0.656 nan 8.270 nan 0.000 0.413 185 D N 1.573 121.688 120.400 -0.474 0.000 2.304 185 D HA 0.104 4.743 4.640 -0.001 0.000 0.247 185 D C 0.421 176.691 176.300 -0.050 0.000 1.089 185 D CA 0.041 53.913 54.000 -0.214 0.000 0.910 185 D CB 0.729 41.495 40.800 -0.056 0.000 1.199 185 D HN 0.546 nan 8.370 nan 0.000 0.426 186 F N 1.226 121.314 119.950 0.230 0.000 2.293 186 F HA -0.060 4.467 4.527 -0.001 0.000 0.300 186 F C 2.168 178.059 175.800 0.151 0.000 1.086 186 F CA 1.057 59.224 58.000 0.277 0.000 1.375 186 F CB -0.140 38.978 39.000 0.197 0.000 1.045 186 F HN 0.346 nan 8.300 nan 0.000 0.516 187 K N 1.199 121.759 120.400 0.267 0.000 2.715 187 K HA 0.383 4.703 4.320 -0.001 0.000 0.248 187 K C 1.002 177.662 176.600 0.100 0.000 1.276 187 K CA 0.286 56.669 56.287 0.160 0.000 1.209 187 K CB -1.566 31.009 32.500 0.124 0.000 1.509 187 K HN 0.391 nan 8.250 nan 0.000 0.261 188 G N 2.858 111.722 108.800 0.106 0.000 1.993 188 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.241 188 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.241 188 G C -0.035 174.867 174.900 0.003 0.000 0.727 188 G CA 0.661 45.793 45.100 0.053 0.000 1.019 188 G HN 1.180 nan 8.290 nan 0.000 0.367 189 N N 0.527 119.203 118.700 -0.040 0.000 2.455 189 N HA 0.306 5.045 4.740 -0.001 0.000 0.285 189 N C -0.297 175.140 175.510 -0.121 0.000 1.080 189 N CA -1.082 51.931 53.050 -0.062 0.000 0.932 189 N CB 1.017 39.484 38.487 -0.034 0.000 1.610 189 N HN 0.099 nan 8.380 nan 0.000 0.493 190 I N 1.237 121.734 120.570 -0.121 0.000 2.993 190 I HA -0.033 4.137 4.170 -0.001 0.000 0.286 190 I C 1.054 177.092 176.117 -0.131 0.000 1.215 190 I CA -0.269 60.938 61.300 -0.153 0.000 1.393 190 I CB 0.526 38.459 38.000 -0.113 0.000 1.371 190 I HN 0.496 nan 8.210 nan 0.000 0.602 191 L N 2.974 124.110 121.223 -0.145 0.000 2.586 191 L HA 0.277 4.616 4.340 -0.001 0.000 0.204 191 L C 0.268 177.084 176.870 -0.091 0.000 1.053 191 L CA 0.529 55.305 54.840 -0.107 0.000 0.856 191 L CB 0.152 42.143 42.059 -0.113 0.000 1.192 191 L HN 0.619 nan 8.230 nan 0.000 0.484 192 R N -0.928 119.522 120.500 -0.083 0.000 2.522 192 R HA 0.395 4.734 4.340 -0.001 0.000 0.273 192 R C -1.586 174.684 176.300 -0.050 0.000 1.133 192 R CA -0.662 55.372 56.100 -0.111 0.000 0.969 192 R CB 0.856 31.023 30.300 -0.222 0.000 1.235 192 R HN -0.238 nan 8.270 nan 0.000 0.433 193 V N 4.820 124.701 119.914 -0.055 0.000 2.409 193 V HA 0.039 4.158 4.120 -0.001 0.000 0.270 193 V C 1.005 177.094 176.094 -0.008 0.000 1.019 193 V CA 0.384 62.687 62.300 0.005 0.000 1.066 193 V CB -0.477 31.345 31.823 -0.000 0.000 1.021 193 V HN 0.712 nan 8.190 nan 0.000 0.476 194 F N 3.031 122.939 119.950 -0.070 0.000 2.234 194 F HA 0.196 4.723 4.527 -0.001 0.000 0.299 194 F C 1.328 177.072 175.800 -0.093 0.000 1.087 194 F CA 1.175 59.136 58.000 -0.065 0.000 1.340 194 F CB 0.291 39.265 39.000 -0.043 0.000 1.031 194 F HN 0.603 nan 8.300 nan 0.000 0.500 195 A N -0.773 122.060 122.820 0.022 0.000 2.517 195 A HA 0.596 4.916 4.320 -0.001 0.000 0.297 195 A C -0.704 176.949 177.584 0.116 0.000 1.050 195 A CA -0.404 51.624 52.037 -0.016 0.000 0.694 195 A CB 0.856 19.712 19.000 -0.240 0.000 1.277 195 A HN 0.017 nan 8.150 nan 0.000 0.400 196 S N 0.390 116.232 115.700 0.236 0.000 2.600 196 S HA 0.683 5.153 4.470 -0.001 0.000 0.300 196 S C 1.074 175.861 174.600 0.312 0.000 1.087 196 S CA 0.160 58.543 58.200 0.307 0.000 0.965 196 S CB 1.540 64.834 63.200 0.156 0.000 1.089 196 S HN 1.827 nan 8.310 nan 0.000 0.496 197 S N 0.799 116.626 115.700 0.212 0.000 2.338 197 S HA -0.115 4.354 4.470 -0.001 0.000 0.218 197 S C 1.249 175.872 174.600 0.039 0.000 1.032 197 S CA 1.722 59.950 58.200 0.047 0.000 0.999 197 S CB -0.980 62.216 63.200 -0.007 0.000 0.905 197 S HN 1.398 nan 8.310 nan 0.000 0.439 198 D N -0.001 120.428 120.400 0.048 0.000 2.202 198 D HA -0.175 4.464 4.640 -0.001 0.000 0.165 198 D C -0.503 175.808 176.300 0.018 0.000 1.170 198 D CA 1.913 55.933 54.000 0.034 0.000 1.110 198 D CB -2.126 38.696 40.800 0.036 0.000 1.160 198 D HN 0.551 nan 8.370 nan 0.000 0.496 199 T N 1.266 115.823 114.554 0.006 0.000 2.861 199 T HA 0.619 4.968 4.350 -0.001 0.000 0.287 199 T C 0.095 174.807 174.700 0.020 0.000 1.003 199 T CA -0.573 61.531 62.100 0.006 0.000 0.977 199 T CB 2.132 70.994 68.868 -0.009 0.000 0.996 199 T HN 0.294 nan 8.240 nan 0.000 0.448 200 I N 2.884 123.475 120.570 0.035 0.000 2.882 200 I HA 0.212 4.381 4.170 -0.001 0.000 0.286 200 I C 0.946 177.115 176.117 0.087 0.000 1.139 200 I CA 0.785 62.123 61.300 0.064 0.000 1.379 200 I CB -0.076 37.955 38.000 0.052 0.000 1.410 200 I HN 0.795 nan 8.210 nan 0.000 0.594 201 N N 2.901 121.710 118.700 0.181 0.000 2.967 201 N HA -0.217 4.522 4.740 -0.001 0.000 0.212 201 N C -0.345 175.233 175.510 0.114 0.000 0.884 201 N CA 1.394 54.594 53.050 0.250 0.000 1.030 201 N CB -1.316 37.243 38.487 0.120 0.000 1.018 201 N HN 0.507 nan 8.380 nan 0.000 0.596 202 I N 1.647 122.234 120.570 0.028 0.000 2.307 202 I HA 0.365 4.534 4.170 -0.001 0.000 0.289 202 I C 0.307 176.361 176.117 -0.105 0.000 1.021 202 I CA -0.735 60.456 61.300 -0.182 0.000 1.224 202 I CB 0.236 38.118 38.000 -0.196 0.000 1.376 202 I HN 0.182 nan 8.210 nan 0.000 0.470 203 W N 5.585 126.713 121.300 -0.287 0.000 3.055 203 W HA 0.731 5.390 4.660 -0.001 0.000 0.340 203 W C -1.976 174.267 176.519 -0.461 0.000 1.180 203 W CA -1.213 55.925 57.345 -0.345 0.000 1.077 203 W CB 0.254 29.644 29.460 -0.117 0.000 1.479 203 W HN -0.009 nan 8.180 nan 0.000 0.593 204 F N 1.000 121.112 119.950 0.271 0.000 2.421 204 F HA 0.450 4.976 4.527 -0.001 0.000 0.337 204 F C 0.649 176.556 175.800 0.179 0.000 1.105 204 F CA -0.674 57.399 58.000 0.121 0.000 1.049 204 F CB 1.390 40.451 39.000 0.101 0.000 1.139 204 F HN 0.492 nan 8.300 nan 0.000 0.479 205 C N 0.038 119.477 119.300 0.231 0.000 3.097 205 C HA 0.278 4.738 4.460 -0.001 0.000 0.335 205 C C 0.217 175.266 174.990 0.098 0.000 1.283 205 C CA 0.055 59.169 59.018 0.159 0.000 1.778 205 C CB -0.736 27.029 27.740 0.042 0.000 2.365 205 C HN 0.805 nan 8.230 nan 0.000 0.627 206 S N 0.070 115.814 115.700 0.074 0.000 2.537 206 S HA 0.753 5.223 4.470 -0.001 0.000 0.270 206 S C -1.468 173.109 174.600 -0.039 0.000 1.142 206 S CA -0.504 57.681 58.200 -0.025 0.000 0.870 206 S CB 1.949 65.112 63.200 -0.062 0.000 1.112 206 S HN 0.117 nan 8.310 nan 0.000 0.466 207 L N 1.452 122.618 121.223 -0.096 0.000 2.422 207 L HA 0.948 5.288 4.340 -0.001 0.000 0.264 207 L C -1.878 174.910 176.870 -0.136 0.000 0.984 207 L CA 0.003 54.773 54.840 -0.117 0.000 0.819 207 L CB 2.160 44.165 42.059 -0.090 0.000 1.330 207 L HN 1.001 nan 8.230 nan 0.000 0.410 208 D N 1.693 121.999 120.400 -0.156 0.000 2.655 208 D HA 0.664 5.304 4.640 -0.001 0.000 0.229 208 D C -1.712 174.446 176.300 -0.237 0.000 1.229 208 D CA -0.003 53.914 54.000 -0.138 0.000 0.807 208 D CB 2.472 43.246 40.800 -0.044 0.000 1.514 208 D HN 0.503 nan 8.370 nan 0.000 0.444 209 V N -0.404 119.365 119.914 -0.242 0.000 2.876 209 V HA 0.876 4.995 4.120 -0.001 0.000 0.312 209 V C -0.640 175.349 176.094 -0.175 0.000 1.085 209 V CA -0.718 61.380 62.300 -0.337 0.000 0.945 209 V CB 1.702 33.165 31.823 -0.600 0.000 1.017 209 V HN 0.490 nan 8.190 nan 0.000 0.428 210 S N 2.060 117.667 115.700 -0.155 0.000 2.707 210 S HA 0.691 5.161 4.470 -0.001 0.000 0.312 210 S C 1.037 175.597 174.600 -0.067 0.000 1.116 210 S CA 0.133 58.282 58.200 -0.085 0.000 1.078 210 S CB 1.298 64.458 63.200 -0.067 0.000 0.997 210 S HN 1.642 nan 8.310 nan 0.000 0.477 211 A N 4.012 126.808 122.820 -0.041 0.000 1.917 211 A HA -0.061 4.258 4.320 -0.001 0.000 0.219 211 A C 2.427 180.002 177.584 -0.015 0.000 1.182 211 A CA 2.355 54.382 52.037 -0.016 0.000 0.633 211 A CB -1.212 17.786 19.000 -0.004 0.000 0.819 211 A HN 0.866 nan 8.150 nan 0.000 0.448 212 S N -0.054 115.631 115.700 -0.025 0.000 2.356 212 S HA -0.134 4.336 4.470 -0.001 0.000 0.223 212 S C 2.048 176.640 174.600 -0.013 0.000 1.032 212 S CA 2.122 60.309 58.200 -0.023 0.000 1.005 212 S CB -0.408 62.767 63.200 -0.040 0.000 0.867 212 S HN 0.815 nan 8.310 nan 0.000 0.449 213 S N 0.061 115.749 115.700 -0.018 0.000 2.575 213 S HA 0.350 4.820 4.470 -0.001 0.000 0.215 213 S C 0.559 175.154 174.600 -0.008 0.000 0.966 213 S CA -0.182 58.017 58.200 -0.002 0.000 0.911 213 S CB -0.216 62.986 63.200 0.003 0.000 0.780 213 S HN 0.575 nan 8.310 nan 0.000 0.514 214 R N 0.441 120.931 120.500 -0.018 0.000 3.336 214 R HA -0.091 4.248 4.340 -0.001 0.000 0.260 214 R C -0.730 175.550 176.300 -0.034 0.000 1.032 214 R CA 0.705 56.798 56.100 -0.012 0.000 0.693 214 R CB -1.676 28.635 30.300 0.018 0.000 1.134 214 R HN 0.408 nan 8.270 nan 0.000 0.433 215 M N -0.061 119.487 119.600 -0.087 0.000 2.705 215 M HA 0.557 5.036 4.480 -0.001 0.000 0.311 215 M C 0.023 176.186 176.300 -0.228 0.000 1.214 215 M CA -0.902 54.319 55.300 -0.131 0.000 0.920 215 M CB 2.104 34.618 32.600 -0.143 0.000 1.687 215 M HN -0.105 nan 8.290 nan 0.000 0.481 216 V N 2.226 121.990 119.914 -0.250 0.000 2.612 216 V HA 0.544 4.664 4.120 -0.001 0.000 0.301 216 V C -0.743 175.188 176.094 -0.272 0.000 1.059 216 V CA -0.902 61.176 62.300 -0.370 0.000 0.886 216 V CB 2.133 33.643 31.823 -0.521 0.000 1.007 216 V HN 0.684 nan 8.190 nan 0.000 0.426 217 V N 1.862 121.620 119.914 -0.260 0.000 2.495 217 V HA 0.858 4.977 4.120 -0.001 0.000 0.298 217 V C -0.087 175.910 176.094 -0.162 0.000 1.031 217 V CA -0.411 61.770 62.300 -0.198 0.000 0.871 217 V CB 1.610 33.329 31.823 -0.173 0.000 0.988 217 V HN 0.842 nan 8.190 nan 0.000 0.432 218 T N 2.392 116.875 114.554 -0.119 0.000 2.861 218 T HA 0.734 5.084 4.350 -0.001 0.000 0.287 218 T C 0.225 174.967 174.700 0.069 0.000 1.003 218 T CA -0.369 61.685 62.100 -0.077 0.000 0.977 218 T CB 1.839 70.553 68.868 -0.257 0.000 0.996 218 T HN 1.148 nan 8.240 nan 0.000 0.448 219 G N 1.936 110.802 108.800 0.110 0.000 2.335 219 G HA2 0.548 4.507 3.960 -0.001 0.000 0.316 219 G HA3 0.548 4.507 3.960 -0.001 0.000 0.316 219 G C -0.461 174.559 174.900 0.201 0.000 1.129 219 G CA -0.739 44.437 45.100 0.126 0.000 0.899 219 G HN 0.767 nan 8.290 nan 0.000 0.448 220 D N 0.050 120.527 120.400 0.129 0.000 2.423 220 D HA 0.036 4.675 4.640 -0.001 0.000 0.255 220 D C 1.083 177.236 176.300 -0.244 0.000 1.174 220 D CA -0.899 53.016 54.000 -0.140 0.000 1.008 220 D CB 0.682 41.266 40.800 -0.361 0.000 1.101 220 D HN 0.476 nan 8.370 nan 0.000 0.516 221 N N -0.806 117.602 118.700 -0.487 0.000 2.461 221 N HA -0.025 4.715 4.740 -0.001 0.000 0.188 221 N C 0.645 175.932 175.510 -0.371 0.000 1.134 221 N CA -0.098 52.634 53.050 -0.530 0.000 0.878 221 N CB 0.256 38.093 38.487 -1.082 0.000 0.972 221 N HN 0.164 nan 8.380 nan 0.000 0.456 222 V N -1.097 118.650 119.914 -0.279 0.000 3.085 222 V HA 0.414 4.533 4.120 -0.001 0.000 0.245 222 V C 1.622 177.666 176.094 -0.084 0.000 1.114 222 V CA 0.919 63.113 62.300 -0.177 0.000 1.108 222 V CB 0.423 32.147 31.823 -0.164 0.000 0.798 222 V HN 0.605 nan 8.190 nan 0.000 0.471 223 G N 0.228 108.994 108.800 -0.057 0.000 2.672 223 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.197 223 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.197 223 G C -0.154 174.782 174.900 0.060 0.000 0.995 223 G CA -0.266 44.858 45.100 0.039 0.000 0.754 223 G HN 0.486 nan 8.290 nan 0.000 0.505 224 N N 0.100 118.808 118.700 0.013 0.000 2.508 224 N HA 0.497 5.236 4.740 -0.001 0.000 0.264 224 N C -0.339 175.217 175.510 0.076 0.000 1.216 224 N CA 0.159 53.231 53.050 0.036 0.000 0.943 224 N CB 1.972 40.474 38.487 0.025 0.000 1.113 224 N HN 0.112 nan 8.380 nan 0.000 0.447 225 V N 2.594 122.555 119.914 0.079 0.000 2.483 225 V HA 0.411 4.531 4.120 -0.001 0.000 0.297 225 V C -0.146 176.053 176.094 0.175 0.000 1.027 225 V CA -0.653 61.710 62.300 0.104 0.000 0.855 225 V CB 0.969 32.814 31.823 0.037 0.000 0.995 225 V HN 0.524 nan 8.190 nan 0.000 0.424 226 I N 5.363 126.029 120.570 0.159 0.000 2.437 226 I HA 0.478 4.647 4.170 -0.001 0.000 0.298 226 I C -0.578 175.564 176.117 0.041 0.000 0.984 226 I CA -0.623 60.774 61.300 0.161 0.000 1.214 226 I CB 1.698 39.776 38.000 0.131 0.000 1.365 226 I HN 0.313 nan 8.210 nan 0.000 0.469 227 L N 7.124 128.361 121.223 0.023 0.000 2.356 227 L HA 0.632 4.972 4.340 -0.001 0.000 0.277 227 L C -1.510 175.297 176.870 -0.106 0.000 0.996 227 L CA -0.495 54.193 54.840 -0.252 0.000 0.822 227 L CB 1.579 43.080 42.059 -0.930 0.000 1.256 227 L HN 0.549 nan 8.230 nan 0.000 0.413 228 L N 3.859 125.033 121.223 -0.082 0.000 2.370 228 L HA 0.496 4.836 4.340 -0.001 0.000 0.266 228 L C -0.153 176.734 176.870 0.027 0.000 1.002 228 L CA -0.595 54.269 54.840 0.039 0.000 0.818 228 L CB 2.089 44.276 42.059 0.212 0.000 1.325 228 L HN 0.726 nan 8.230 nan 0.000 0.418 229 N N 1.014 119.757 118.700 0.072 0.000 2.493 229 N HA 0.301 5.040 4.740 -0.001 0.000 0.275 229 N C 0.268 175.910 175.510 0.219 0.000 1.186 229 N CA -0.521 52.577 53.050 0.080 0.000 0.978 229 N CB 0.784 39.302 38.487 0.052 0.000 1.184 229 N HN 0.665 nan 8.380 nan 0.000 0.487 230 M N 0.094 119.815 119.600 0.201 0.000 2.700 230 M HA -0.049 4.431 4.480 -0.001 0.000 0.249 230 M C 0.084 176.601 176.300 0.361 0.000 1.082 230 M CA 0.620 56.134 55.300 0.356 0.000 1.077 230 M CB -0.175 32.550 32.600 0.208 0.000 1.477 230 M HN 0.601 nan 8.290 nan 0.000 0.529 231 D N 0.015 120.514 120.400 0.165 0.000 2.183 231 D HA 0.057 4.697 4.640 -0.001 0.000 0.205 231 D C 1.652 177.846 176.300 -0.177 0.000 0.962 231 D CA 1.473 55.484 54.000 0.018 0.000 0.849 231 D CB 0.395 41.196 40.800 0.002 0.000 0.978 231 D HN 0.474 nan 8.370 nan 0.000 0.488 232 G N -0.002 108.712 108.800 -0.143 0.000 2.321 232 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.174 232 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.174 232 G C 0.036 174.861 174.900 -0.125 0.000 1.008 232 G CA -0.546 44.329 45.100 -0.375 0.000 0.739 232 G HN -0.009 nan 8.290 nan 0.000 0.502 233 K N 1.606 121.988 120.400 -0.029 0.000 2.322 233 K HA 0.310 4.629 4.320 -0.001 0.000 0.283 233 K C 0.370 176.993 176.600 0.038 0.000 1.042 233 K CA -0.219 56.068 56.287 0.000 0.000 0.958 233 K CB 1.230 33.736 32.500 0.011 0.000 0.984 233 K HN 0.470 nan 8.250 nan 0.000 0.473 234 E N 2.573 122.801 120.200 0.047 0.000 2.360 234 E HA 0.022 4.372 4.350 -0.001 0.000 0.269 234 E C 0.419 177.092 176.600 0.120 0.000 1.022 234 E CA -0.065 56.386 56.400 0.086 0.000 0.887 234 E CB 0.630 30.382 29.700 0.087 0.000 0.990 234 E HN 0.311 nan 8.360 nan 0.000 0.426 235 L N 2.152 123.486 121.223 0.185 0.000 2.803 235 L HA 0.260 4.600 4.340 -0.001 0.000 0.246 235 L C 0.231 177.470 176.870 0.614 0.000 1.100 235 L CA -0.005 55.023 54.840 0.313 0.000 0.919 235 L CB 0.410 42.610 42.059 0.236 0.000 1.285 235 L HN 0.480 nan 8.230 nan 0.000 0.522 236 W N -0.773 120.522 121.300 -0.008 0.000 2.894 236 W HA 0.346 5.005 4.660 -0.001 0.000 0.345 236 W C 0.550 177.060 176.519 -0.015 0.000 1.152 236 W CA -0.701 56.629 57.345 -0.025 0.000 1.089 236 W CB 1.901 31.330 29.460 -0.052 0.000 1.454 236 W HN -0.183 nan 8.180 nan 0.000 0.589 237 N N 0.183 118.951 118.700 0.112 0.000 1.939 237 N HA -0.096 4.643 4.740 -0.001 0.000 0.265 237 N C -0.185 175.318 175.510 -0.011 0.000 1.348 237 N CA 0.137 53.236 53.050 0.082 0.000 0.746 237 N CB 0.227 38.755 38.487 0.069 0.000 1.341 237 N HN 0.213 nan 8.380 nan 0.000 0.582 238 L N 1.905 123.049 121.223 -0.132 0.000 2.628 238 L HA 0.066 4.406 4.340 -0.001 0.000 0.292 238 L C 0.712 177.528 176.870 -0.091 0.000 1.250 238 L CA 0.629 55.382 54.840 -0.145 0.000 0.892 238 L CB -0.641 41.273 42.059 -0.241 0.000 1.138 238 L HN 0.099 nan 8.230 nan 0.000 0.502 239 R N 3.246 123.720 120.500 -0.042 0.000 2.605 239 R HA 0.161 4.500 4.340 -0.001 0.000 0.271 239 R C 1.277 177.586 176.300 0.014 0.000 1.418 239 R CA -0.017 56.081 56.100 -0.005 0.000 1.102 239 R CB 0.188 30.490 30.300 0.004 0.000 1.131 239 R HN 0.756 nan 8.270 nan 0.000 0.554 240 M N 1.185 120.779 119.600 -0.011 0.000 2.319 240 M HA -0.062 4.418 4.480 -0.001 0.000 0.265 240 M C 0.345 176.616 176.300 -0.048 0.000 1.068 240 M CA 1.264 56.559 55.300 -0.008 0.000 1.118 240 M CB 0.041 32.480 32.600 -0.268 0.000 1.395 240 M HN 0.477 nan 8.290 nan 0.000 0.435 241 H N -0.892 118.237 119.070 0.098 0.000 2.797 241 H HA 0.291 4.847 4.556 -0.001 0.000 0.372 241 H C 0.056 175.408 175.328 0.039 0.000 1.168 241 H CA -0.491 55.604 56.048 0.079 0.000 1.163 241 H CB 1.604 31.397 29.762 0.051 0.000 1.778 241 H HN -0.019 nan 8.280 nan 0.000 0.551 242 K N 0.607 121.101 120.400 0.157 0.000 2.361 242 K HA 0.125 4.444 4.320 -0.001 0.000 0.196 242 K C 0.262 176.891 176.600 0.048 0.000 1.039 242 K CA 0.773 57.107 56.287 0.079 0.000 1.001 242 K CB 0.663 33.200 32.500 0.063 0.000 0.795 242 K HN 0.330 nan 8.250 nan 0.000 0.495 243 K N 0.611 121.045 120.400 0.057 0.000 2.283 243 K HA 0.210 4.530 4.320 -0.001 0.000 0.257 243 K C -0.923 175.653 176.600 -0.039 0.000 1.066 243 K CA -1.005 55.279 56.287 -0.005 0.000 0.891 243 K CB 1.397 33.894 32.500 -0.006 0.000 1.438 243 K HN -0.203 nan 8.250 nan 0.000 0.464 244 K N 1.647 121.994 120.400 -0.089 0.000 2.511 244 K HA -0.058 4.261 4.320 -0.001 0.000 0.277 244 K C -0.665 175.862 176.600 -0.121 0.000 1.025 244 K CA 0.089 56.299 56.287 -0.128 0.000 1.112 244 K CB 0.154 32.579 32.500 -0.126 0.000 0.859 244 K HN 0.248 nan 8.250 nan 0.000 0.485 245 V N 6.394 126.234 119.914 -0.123 0.000 2.370 245 V HA -0.029 4.090 4.120 -0.001 0.000 0.257 245 V C 1.575 177.614 176.094 -0.093 0.000 1.064 245 V CA 0.181 62.387 62.300 -0.156 0.000 0.975 245 V CB 0.217 31.986 31.823 -0.089 0.000 1.067 245 V HN 1.066 nan 8.190 nan 0.000 0.485 246 T N 0.775 115.276 114.554 -0.089 0.000 2.777 246 T HA -0.117 4.233 4.350 -0.001 0.000 0.266 246 T C 0.731 175.452 174.700 0.035 0.000 1.040 246 T CA 1.025 63.116 62.100 -0.016 0.000 1.141 246 T CB 0.032 68.896 68.868 -0.006 0.000 0.868 246 T HN 0.602 nan 8.240 nan 0.000 0.444 247 H N -0.482 118.539 119.070 -0.082 0.000 2.947 247 H HA 0.605 5.161 4.556 -0.001 0.000 0.354 247 H C -2.047 173.245 175.328 -0.060 0.000 1.085 247 H CA -0.852 55.162 56.048 -0.057 0.000 1.253 247 H CB 2.152 31.876 29.762 -0.063 0.000 1.757 247 H HN 0.070 nan 8.280 nan 0.000 0.523 248 V N 3.287 123.269 119.914 0.114 0.000 2.540 248 V HA 0.771 4.890 4.120 -0.001 0.000 0.302 248 V C -0.478 175.718 176.094 0.169 0.000 1.035 248 V CA -0.423 61.949 62.300 0.121 0.000 0.873 248 V CB 1.414 33.240 31.823 0.005 0.000 0.992 248 V HN 0.915 nan 8.190 nan 0.000 0.428 249 A N 6.007 128.937 122.820 0.184 0.000 2.456 249 A HA 0.790 5.110 4.320 -0.001 0.000 0.288 249 A C -1.019 176.727 177.584 0.270 0.000 1.042 249 A CA -0.534 51.630 52.037 0.211 0.000 0.738 249 A CB 1.310 20.455 19.000 0.242 0.000 1.266 249 A HN 1.068 nan 8.150 nan 0.000 0.407 250 L N 0.441 121.816 121.223 0.253 0.000 2.309 250 L HA 0.685 5.024 4.340 -0.001 0.000 0.282 250 L C 0.051 177.080 176.870 0.266 0.000 1.036 250 L CA -0.898 54.109 54.840 0.278 0.000 0.806 250 L CB 1.135 43.258 42.059 0.107 0.000 1.220 250 L HN 0.603 nan 8.230 nan 0.000 0.429 251 N N 4.212 122.986 118.700 0.123 0.000 2.359 251 N HA 0.042 4.782 4.740 -0.001 0.000 0.261 251 N C -1.387 173.986 175.510 -0.228 0.000 1.267 251 N CA -0.879 51.937 53.050 -0.391 0.000 0.864 251 N CB 0.698 38.827 38.487 -0.598 0.000 1.063 251 N HN 0.546 nan 8.380 nan 0.000 0.474 252 P HA -0.096 nan 4.420 nan 0.000 0.219 252 P C 0.162 177.354 177.300 -0.179 0.000 1.146 252 P CA 1.141 64.166 63.100 -0.125 0.000 0.808 252 P CB 0.202 31.851 31.700 -0.085 0.000 0.779 253 C N -1.903 117.239 119.300 -0.263 0.000 3.183 253 C HA 0.371 4.831 4.460 -0.001 0.000 0.285 253 C C 1.045 175.833 174.990 -0.336 0.000 1.313 253 C CA -0.234 58.629 59.018 -0.258 0.000 1.711 253 C CB -1.122 26.474 27.740 -0.241 0.000 2.135 253 C HN 0.286 nan 8.230 nan 0.000 0.651 254 C N 1.622 120.661 119.300 -0.435 0.000 3.123 254 C HA 0.282 4.742 4.460 -0.001 0.000 0.284 254 C C 1.081 175.661 174.990 -0.684 0.000 1.076 254 C CA -0.583 58.037 59.018 -0.663 0.000 1.416 254 C CB -1.125 26.091 27.740 -0.873 0.000 1.841 254 C HN 0.510 nan 8.230 nan 0.000 0.501 255 D N 2.229 122.316 120.400 -0.521 0.000 2.248 255 D HA -0.175 4.464 4.640 -0.001 0.000 0.191 255 D C 1.421 177.659 176.300 -0.103 0.000 1.013 255 D CA 2.074 55.923 54.000 -0.252 0.000 0.883 255 D CB 0.063 40.801 40.800 -0.103 0.000 0.915 255 D HN 0.915 nan 8.370 nan 0.000 0.448 256 W N -1.262 120.096 121.300 0.096 0.000 3.015 256 W HA 0.369 5.028 4.660 -0.001 0.000 0.429 256 W C -0.476 176.170 176.519 0.211 0.000 0.976 256 W CA -0.885 56.529 57.345 0.115 0.000 2.086 256 W CB -0.815 28.711 29.460 0.110 0.000 1.125 256 W HN -0.224 nan 8.180 nan 0.000 0.721 257 F N 3.113 123.131 119.950 0.114 0.000 2.359 257 F HA 0.457 4.983 4.527 -0.001 0.000 0.370 257 F C -0.625 175.289 175.800 0.189 0.000 1.077 257 F CA -1.051 57.042 58.000 0.154 0.000 1.136 257 F CB 0.552 39.429 39.000 -0.205 0.000 1.387 257 F HN -0.158 nan 8.300 nan 0.000 0.468 258 L N 5.026 126.357 121.223 0.180 0.000 2.289 258 L HA 0.762 5.102 4.340 -0.001 0.000 0.285 258 L C -0.612 176.415 176.870 0.263 0.000 1.049 258 L CA -0.496 54.495 54.840 0.253 0.000 0.804 258 L CB 1.248 43.433 42.059 0.210 0.000 1.195 258 L HN 0.641 nan 8.230 nan 0.000 0.428 259 A N 3.334 126.290 122.820 0.226 0.000 2.288 259 A HA 0.720 5.039 4.320 -0.001 0.000 0.320 259 A C -0.500 177.142 177.584 0.096 0.000 1.217 259 A CA -0.383 51.677 52.037 0.038 0.000 0.840 259 A CB 1.007 19.771 19.000 -0.394 0.000 1.179 259 A HN 0.698 nan 8.150 nan 0.000 0.504 260 T N 1.570 116.252 114.554 0.213 0.000 2.841 260 T HA 0.679 5.029 4.350 -0.001 0.000 0.285 260 T C -0.195 174.579 174.700 0.124 0.000 0.991 260 T CA -0.119 62.115 62.100 0.224 0.000 0.966 260 T CB 1.587 70.728 68.868 0.455 0.000 0.962 260 T HN 1.129 nan 8.240 nan 0.000 0.438 261 A N 2.270 125.050 122.820 -0.067 0.000 2.337 261 A HA 0.911 5.231 4.320 -0.001 0.000 0.329 261 A C -0.018 177.360 177.584 -0.344 0.000 1.146 261 A CA -0.739 51.193 52.037 -0.176 0.000 0.800 261 A CB 1.582 20.488 19.000 -0.157 0.000 1.220 261 A HN 0.736 nan 8.150 nan 0.000 0.472 262 S N 0.589 116.066 115.700 -0.371 0.000 2.618 262 S HA 0.435 4.904 4.470 -0.001 0.000 0.277 262 S C 0.700 175.221 174.600 -0.131 0.000 1.138 262 S CA -0.219 57.777 58.200 -0.339 0.000 0.844 262 S CB 1.443 64.290 63.200 -0.589 0.000 1.127 262 S HN 0.837 nan 8.310 nan 0.000 0.474 263 V N 2.371 122.234 119.914 -0.086 0.000 2.720 263 V HA -0.106 4.014 4.120 -0.001 0.000 0.256 263 V C 1.689 177.785 176.094 0.003 0.000 1.082 263 V CA 2.211 64.491 62.300 -0.033 0.000 1.101 263 V CB -0.973 30.831 31.823 -0.030 0.000 0.693 263 V HN 0.932 nan 8.190 nan 0.000 0.479 264 D N 0.200 120.614 120.400 0.024 0.000 2.379 264 D HA -0.169 4.470 4.640 -0.001 0.000 0.243 264 D C 0.968 177.313 176.300 0.075 0.000 1.088 264 D CA 0.225 54.265 54.000 0.067 0.000 0.925 264 D CB -0.631 40.243 40.800 0.123 0.000 0.888 264 D HN 0.628 nan 8.370 nan 0.000 0.529 265 Q N -1.318 118.518 119.800 0.059 0.000 2.481 265 Q HA -0.186 4.153 4.340 -0.001 0.000 0.258 265 Q C -0.321 175.766 176.000 0.146 0.000 0.961 265 Q CA 1.287 57.142 55.803 0.086 0.000 1.121 265 Q CB -2.887 25.900 28.738 0.081 0.000 1.503 265 Q HN 0.692 nan 8.270 nan 0.000 0.544 266 T N -3.534 111.101 114.554 0.134 0.000 2.930 266 T HA 0.757 5.107 4.350 -0.001 0.000 0.290 266 T C -0.171 174.612 174.700 0.139 0.000 1.052 266 T CA -0.773 61.428 62.100 0.169 0.000 1.017 266 T CB 2.738 71.658 68.868 0.086 0.000 1.137 266 T HN 0.027 nan 8.240 nan 0.000 0.511 267 V N 1.603 121.580 119.914 0.105 0.000 2.487 267 V HA 0.631 4.750 4.120 -0.001 0.000 0.298 267 V C -0.357 175.696 176.094 -0.069 0.000 1.028 267 V CA -0.846 61.463 62.300 0.016 0.000 0.860 267 V CB 1.669 33.445 31.823 -0.079 0.000 0.991 267 V HN 0.905 nan 8.190 nan 0.000 0.427 268 K N 3.789 124.199 120.400 0.016 0.000 2.203 268 K HA 0.764 5.083 4.320 -0.001 0.000 0.251 268 K C -1.134 175.354 176.600 -0.187 0.000 0.944 268 K CA -0.296 55.840 56.287 -0.253 0.000 0.829 268 K CB 1.940 34.321 32.500 -0.198 0.000 1.125 268 K HN 0.572 nan 8.250 nan 0.000 0.430 269 I N 2.486 122.756 120.570 -0.500 0.000 2.465 269 I HA 0.472 4.642 4.170 -0.001 0.000 0.291 269 I C -1.181 174.634 176.117 -0.504 0.000 1.014 269 I CA -0.705 60.379 61.300 -0.361 0.000 1.093 269 I CB 1.269 39.056 38.000 -0.355 0.000 1.267 269 I HN 0.496 nan 8.210 nan 0.000 0.431 270 W N 3.750 124.960 121.300 -0.150 0.000 2.975 270 W HA 0.456 5.115 4.660 -0.001 0.000 0.342 270 W C -0.702 175.812 176.519 -0.007 0.000 1.168 270 W CA -0.487 56.866 57.345 0.014 0.000 1.141 270 W CB 0.904 30.453 29.460 0.148 0.000 1.445 270 W HN 0.212 nan 8.180 nan 0.000 0.560 271 D N 1.639 122.257 120.400 0.364 0.000 2.481 271 D HA 0.254 4.893 4.640 -0.001 0.000 0.246 271 D C 0.591 177.120 176.300 0.382 0.000 1.109 271 D CA -0.345 53.864 54.000 0.349 0.000 0.845 271 D CB 1.490 42.378 40.800 0.145 0.000 1.160 271 D HN 0.482 nan 8.370 nan 0.000 0.534 272 L N 3.567 125.029 121.223 0.399 0.000 2.044 272 L HA 0.004 4.344 4.340 -0.001 0.000 0.205 272 L C 2.340 179.412 176.870 0.336 0.000 1.075 272 L CA 0.482 55.558 54.840 0.392 0.000 0.747 272 L CB -0.714 41.326 42.059 -0.031 0.000 0.903 272 L HN 0.239 nan 8.230 nan 0.000 0.435 273 R N 0.376 120.960 120.500 0.140 0.000 2.120 273 R HA -0.169 4.170 4.340 -0.001 0.000 0.234 273 R C 2.028 178.320 176.300 -0.014 0.000 1.123 273 R CA 1.561 57.676 56.100 0.026 0.000 0.975 273 R CB -0.801 29.433 30.300 -0.110 0.000 0.866 273 R HN 0.428 nan 8.270 nan 0.000 0.446 274 Q N 0.302 120.063 119.800 -0.065 0.000 2.178 274 Q HA 0.226 4.566 4.340 -0.001 0.000 0.195 274 Q C -0.027 175.977 176.000 0.006 0.000 0.960 274 Q CA 0.951 56.709 55.803 -0.076 0.000 0.843 274 Q CB 0.890 29.529 28.738 -0.166 0.000 0.927 274 Q HN 0.200 nan 8.270 nan 0.000 0.487 275 V N 2.423 122.381 119.914 0.074 0.000 2.205 275 V HA 0.221 4.341 4.120 -0.001 0.000 0.263 275 V C 0.160 176.307 176.094 0.087 0.000 1.138 275 V CA -0.201 62.140 62.300 0.069 0.000 1.059 275 V CB 0.510 32.371 31.823 0.062 0.000 1.232 275 V HN 0.263 nan 8.190 nan 0.000 0.469 276 R N 1.904 122.400 120.500 -0.006 0.000 2.073 276 R HA 0.074 4.413 4.340 -0.001 0.000 0.229 276 R C 1.819 177.908 176.300 -0.353 0.000 1.120 276 R CA 0.761 56.645 56.100 -0.361 0.000 0.967 276 R CB -0.480 29.698 30.300 -0.202 0.000 0.862 276 R HN 0.622 nan 8.270 nan 0.000 0.436 277 G N 3.368 112.066 108.800 -0.171 0.000 2.384 277 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.289 277 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.289 277 G C -0.387 174.429 174.900 -0.139 0.000 0.823 277 G CA -0.177 44.840 45.100 -0.139 0.000 1.740 277 G HN 0.133 nan 8.290 nan 0.000 0.422 278 K N 1.091 121.386 120.400 -0.175 0.000 4.901 278 K HA -0.239 4.080 4.320 -0.001 0.000 0.477 278 K C 1.100 177.660 176.600 -0.067 0.000 1.116 278 K CA 0.941 57.147 56.287 -0.136 0.000 1.104 278 K CB -1.036 31.403 32.500 -0.102 0.000 1.914 278 K HN 1.969 nan 8.250 nan 0.000 0.297 279 A N 2.731 125.544 122.820 -0.011 0.000 2.409 279 A HA -0.233 4.086 4.320 -0.001 0.000 0.290 279 A C 0.524 178.193 177.584 0.142 0.000 1.440 279 A CA 1.595 53.748 52.037 0.194 0.000 0.775 279 A CB -0.930 18.147 19.000 0.127 0.000 1.069 279 A HN 0.631 nan 8.150 nan 0.000 0.389 280 S N -0.332 115.403 115.700 0.058 0.000 2.300 280 S HA 0.522 4.991 4.470 -0.001 0.000 0.172 280 S C 0.571 174.875 174.600 -0.494 0.000 1.484 280 S CA -0.172 57.797 58.200 -0.386 0.000 1.265 280 S CB -0.537 62.494 63.200 -0.281 0.000 1.313 280 S HN 1.099 nan 8.310 nan 0.000 0.387 281 F N 0.549 120.226 119.950 -0.454 0.000 2.560 281 F HA 0.022 4.549 4.527 -0.001 0.000 0.251 281 F C 1.253 176.753 175.800 -0.499 0.000 1.089 281 F CA 0.530 58.021 58.000 -0.848 0.000 1.231 281 F CB -0.143 37.727 39.000 -1.883 0.000 1.289 281 F HN 0.215 nan 8.300 nan 0.000 0.548 282 L N -3.239 117.890 121.223 -0.156 0.000 2.713 282 L HA 0.318 4.658 4.340 -0.001 0.000 0.223 282 L C -0.889 175.695 176.870 -0.476 0.000 1.040 282 L CA -0.080 54.584 54.840 -0.293 0.000 0.894 282 L CB 0.534 42.472 42.059 -0.203 0.000 1.361 282 L HN 0.569 nan 8.230 nan 0.000 0.490 283 Y N -1.703 118.583 120.300 -0.022 0.000 2.571 283 Y HA 0.510 5.060 4.550 -0.001 0.000 0.341 283 Y C -0.400 175.281 175.900 -0.366 0.000 1.076 283 Y CA -0.878 57.188 58.100 -0.058 0.000 1.029 283 Y CB 2.100 40.537 38.460 -0.038 0.000 1.308 283 Y HN -0.339 nan 8.280 nan 0.000 0.461 284 S N 2.888 118.494 115.700 -0.157 0.000 2.647 284 S HA 0.693 5.162 4.470 -0.001 0.000 0.300 284 S C -1.628 172.891 174.600 -0.136 0.000 1.129 284 S CA -0.639 57.336 58.200 -0.375 0.000 1.029 284 S CB 0.233 63.080 63.200 -0.589 0.000 1.007 284 S HN 0.580 nan 8.310 nan 0.000 0.484 285 L N 6.165 127.303 121.223 -0.142 0.000 2.272 285 L HA 0.558 4.898 4.340 -0.001 0.000 0.289 285 L C -2.270 174.555 176.870 -0.076 0.000 1.032 285 L CA -2.124 52.643 54.840 -0.122 0.000 0.810 285 L CB 1.148 43.008 42.059 -0.332 0.000 1.205 285 L HN 0.423 nan 8.230 nan 0.000 0.422 286 P HA 0.273 nan 4.420 nan 0.000 0.284 286 P C -1.088 176.065 177.300 -0.246 0.000 1.253 286 P CA -0.108 62.950 63.100 -0.071 0.000 0.800 286 P CB 1.101 32.776 31.700 -0.043 0.000 0.961 287 H N 1.452 120.530 119.070 0.014 0.000 2.747 287 H HA 0.295 4.851 4.556 -0.001 0.000 0.371 287 H C 1.252 176.542 175.328 -0.063 0.000 1.161 287 H CA -0.689 55.364 56.048 0.009 0.000 1.167 287 H CB 2.158 31.942 29.762 0.038 0.000 1.732 287 H HN 0.341 nan 8.280 nan 0.000 0.544 288 R N 0.248 120.740 120.500 -0.014 0.000 2.105 288 R HA -0.072 4.268 4.340 -0.001 0.000 0.239 288 R C 0.195 176.125 176.300 -0.616 0.000 1.135 288 R CA 1.488 57.388 56.100 -0.334 0.000 0.967 288 R CB 0.144 30.217 30.300 -0.377 0.000 0.861 288 R HN 0.600 nan 8.270 nan 0.000 0.442 289 H N -2.137 117.000 119.070 0.110 0.000 3.220 289 H HA 0.372 4.928 4.556 -0.001 0.000 0.299 289 H C -2.379 172.978 175.328 0.048 0.000 1.604 289 H CA -2.328 53.757 56.048 0.061 0.000 1.260 289 H CB 0.413 30.201 29.762 0.043 0.000 1.846 289 H HN -0.196 nan 8.280 nan 0.000 0.632 290 P HA 0.016 nan 4.420 nan 0.000 0.269 290 P C -0.357 176.949 177.300 0.011 0.000 1.209 290 P CA -0.040 63.092 63.100 0.053 0.000 0.776 290 P CB 0.602 32.317 31.700 0.025 0.000 0.876 291 V N 3.926 123.799 119.914 -0.068 0.000 2.394 291 V HA 0.147 4.266 4.120 -0.001 0.000 0.282 291 V C 1.226 177.263 176.094 -0.095 0.000 1.031 291 V CA -0.085 62.123 62.300 -0.154 0.000 0.881 291 V CB 0.979 32.613 31.823 -0.314 0.000 0.982 291 V HN 0.487 nan 8.190 nan 0.000 0.451 292 N N 2.925 121.581 118.700 -0.073 0.000 2.333 292 N HA 0.212 4.951 4.740 -0.001 0.000 0.178 292 N C 0.333 175.838 175.510 -0.009 0.000 1.018 292 N CA 1.039 54.073 53.050 -0.027 0.000 0.882 292 N CB 0.394 38.868 38.487 -0.022 0.000 0.984 292 N HN 0.825 nan 8.380 nan 0.000 0.434 293 A N -0.934 121.832 122.820 -0.090 0.000 2.594 293 A HA 0.765 5.084 4.320 -0.001 0.000 0.296 293 A C -1.772 175.595 177.584 -0.362 0.000 1.056 293 A CA -0.381 51.555 52.037 -0.168 0.000 0.693 293 A CB 1.052 20.035 19.000 -0.027 0.000 1.278 293 A HN 0.078 nan 8.150 nan 0.000 0.408 294 A N 0.658 123.083 122.820 -0.659 0.000 2.499 294 A HA 0.668 4.988 4.320 -0.001 0.000 0.280 294 A C -0.397 176.821 177.584 -0.610 0.000 1.135 294 A CA 0.090 51.844 52.037 -0.472 0.000 0.744 294 A CB 0.080 18.879 19.000 -0.335 0.000 1.213 294 A HN 2.440 nan 8.150 nan 0.000 0.434 295 C N 0.331 119.421 119.300 -0.349 0.000 2.626 295 C HA 0.889 5.348 4.460 -0.001 0.000 0.310 295 C C -0.283 174.822 174.990 0.192 0.000 1.191 295 C CA -1.354 57.574 59.018 -0.150 0.000 1.517 295 C CB -0.184 27.573 27.740 0.028 0.000 2.102 295 C HN 0.660 nan 8.230 nan 0.000 0.479 296 F N 2.514 122.638 119.950 0.289 0.000 2.450 296 F HA 0.407 4.933 4.527 -0.001 0.000 0.339 296 F C 1.587 177.421 175.800 0.057 0.000 1.146 296 F CA 0.440 58.584 58.000 0.241 0.000 1.267 296 F CB 1.003 40.078 39.000 0.125 0.000 1.178 296 F HN 0.887 nan 8.300 nan 0.000 0.585 297 S N 3.364 118.938 115.700 -0.210 0.000 2.580 297 S HA 0.329 4.798 4.470 -0.001 0.000 0.274 297 S C -2.658 171.722 174.600 -0.367 0.000 1.329 297 S CA -1.544 56.012 58.200 -1.073 0.000 1.036 297 S CB 0.793 63.117 63.200 -1.459 0.000 0.919 297 S HN 0.288 nan 8.310 nan 0.000 0.515 298 P HA 0.139 nan 4.420 nan 0.000 0.263 298 P C 0.127 177.320 177.300 -0.179 0.000 1.195 298 P CA 0.937 63.949 63.100 -0.146 0.000 0.762 298 P CB 0.357 31.994 31.700 -0.105 0.000 0.799 299 D N 2.312 122.621 120.400 -0.151 0.000 2.380 299 D HA -0.166 4.473 4.640 -0.001 0.000 0.169 299 D C 0.981 177.172 176.300 -0.182 0.000 0.875 299 D CA 1.736 55.641 54.000 -0.157 0.000 0.970 299 D CB -2.001 38.710 40.800 -0.149 0.000 1.046 299 D HN 0.630 nan 8.370 nan 0.000 0.493 300 G N 0.838 109.525 108.800 -0.188 0.000 2.320 300 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.242 300 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.242 300 G C 0.741 175.593 174.900 -0.079 0.000 1.033 300 G CA 1.548 46.498 45.100 -0.250 0.000 0.620 300 G HN 1.664 nan 8.290 nan 0.000 0.517 301 A N 0.067 122.835 122.820 -0.086 0.000 2.445 301 A HA 0.719 5.038 4.320 -0.001 0.000 0.242 301 A C 0.940 178.550 177.584 0.043 0.000 1.075 301 A CA 1.315 53.306 52.037 -0.076 0.000 0.777 301 A CB 0.079 18.974 19.000 -0.176 0.000 1.013 301 A HN 1.747 nan 8.150 nan 0.000 0.493 302 R N -2.178 118.373 120.500 0.085 0.000 1.134 302 R HA -0.095 4.244 4.340 -0.001 0.000 0.422 302 R C -1.204 175.491 176.300 0.659 0.000 1.353 302 R CA 0.571 56.854 56.100 0.305 0.000 1.224 302 R CB -1.295 29.066 30.300 0.102 0.000 3.509 302 R HN 1.013 nan 8.270 nan 0.000 0.499 303 L N 2.852 124.543 121.223 0.780 0.000 2.381 303 L HA 0.724 5.064 4.340 -0.001 0.000 0.268 303 L C -1.366 175.854 176.870 0.585 0.000 0.997 303 L CA -0.891 54.321 54.840 0.621 0.000 0.818 303 L CB 1.849 44.140 42.059 0.385 0.000 1.310 303 L HN 0.585 nan 8.230 nan 0.000 0.416 304 L N 4.128 125.618 121.223 0.446 0.000 2.283 304 L HA 0.514 4.854 4.340 -0.001 0.000 0.281 304 L C -0.395 176.475 176.870 0.000 0.000 1.033 304 L CA 0.348 55.262 54.840 0.123 0.000 0.848 304 L CB 0.959 42.814 42.059 -0.340 0.000 1.226 304 L HN 0.678 nan 8.230 nan 0.000 0.429 305 T N 3.174 117.782 114.554 0.089 0.000 2.780 305 T HA 0.414 4.764 4.350 -0.001 0.000 0.294 305 T C -0.129 174.552 174.700 -0.031 0.000 0.949 305 T CA -0.076 62.045 62.100 0.035 0.000 1.074 305 T CB 0.426 69.463 68.868 0.280 0.000 0.910 305 T HN 0.616 nan 8.240 nan 0.000 0.501 306 T N 4.277 118.759 114.554 -0.120 0.000 2.842 306 T HA 0.318 4.668 4.350 -0.001 0.000 0.308 306 T C 0.082 174.715 174.700 -0.112 0.000 1.041 306 T CA -1.107 60.908 62.100 -0.141 0.000 0.964 306 T CB 0.695 69.427 68.868 -0.227 0.000 0.972 306 T HN 0.698 nan 8.240 nan 0.000 0.460 307 D N 1.902 122.328 120.400 0.043 0.000 2.414 307 D HA 0.047 4.686 4.640 -0.001 0.000 0.259 307 D C 1.100 177.524 176.300 0.208 0.000 1.269 307 D CA -0.614 53.450 54.000 0.106 0.000 1.028 307 D CB 0.799 41.723 40.800 0.208 0.000 1.093 307 D HN 0.436 nan 8.370 nan 0.000 0.545 308 Q N -1.119 118.795 119.800 0.191 0.000 2.331 308 Q HA -0.046 4.293 4.340 -0.001 0.000 0.203 308 Q C 0.736 176.852 176.000 0.194 0.000 0.944 308 Q CA 0.784 56.690 55.803 0.172 0.000 0.892 308 Q CB 0.215 28.995 28.738 0.071 0.000 0.983 308 Q HN 0.254 nan 8.270 nan 0.000 0.482 309 K N -0.603 119.847 120.400 0.082 0.000 2.323 309 K HA 0.163 4.482 4.320 -0.001 0.000 0.232 309 K C 0.560 176.956 176.600 -0.341 0.000 1.068 309 K CA 1.111 57.325 56.287 -0.122 0.000 0.892 309 K CB 0.732 32.964 32.500 -0.447 0.000 1.207 309 K HN -0.019 nan 8.250 nan 0.000 0.456 310 S N 0.090 115.643 115.700 -0.246 0.000 2.828 310 S HA 0.347 4.816 4.470 -0.001 0.000 0.240 310 S C -0.863 173.714 174.600 -0.039 0.000 0.912 310 S CA -0.737 57.222 58.200 -0.401 0.000 1.100 310 S CB 0.435 63.553 63.200 -0.137 0.000 1.271 310 S HN 0.164 nan 8.310 nan 0.000 0.476 311 E N 1.300 121.583 120.200 0.138 0.000 2.278 311 E HA 0.539 4.888 4.350 -0.001 0.000 0.272 311 E C -1.484 175.287 176.600 0.284 0.000 0.890 311 E CA -0.500 56.033 56.400 0.221 0.000 0.770 311 E CB 1.537 31.358 29.700 0.202 0.000 1.212 311 E HN 0.396 nan 8.360 nan 0.000 0.415 312 I N 3.208 123.873 120.570 0.159 0.000 2.493 312 I HA 0.499 4.669 4.170 -0.001 0.000 0.298 312 I C -0.255 175.837 176.117 -0.042 0.000 0.998 312 I CA -0.688 60.638 61.300 0.044 0.000 1.137 312 I CB 1.754 39.719 38.000 -0.058 0.000 1.310 312 I HN 0.291 nan 8.210 nan 0.000 0.445 313 R N 3.917 124.416 120.500 -0.002 0.000 2.686 313 R HA 0.722 5.062 4.340 -0.001 0.000 0.286 313 R C -1.474 174.820 176.300 -0.010 0.000 0.969 313 R CA -0.791 55.272 56.100 -0.061 0.000 0.898 313 R CB 2.623 32.936 30.300 0.020 0.000 1.183 313 R HN 0.284 nan 8.270 nan 0.000 0.456 314 V N 2.875 122.720 119.914 -0.116 0.000 2.435 314 V HA 0.404 4.523 4.120 -0.001 0.000 0.290 314 V C -1.058 175.006 176.094 -0.050 0.000 1.030 314 V CA -0.682 61.658 62.300 0.066 0.000 0.881 314 V CB 1.156 33.043 31.823 0.107 0.000 0.983 314 V HN 0.598 nan 8.190 nan 0.000 0.445 315 Y N 2.083 122.507 120.300 0.205 0.000 2.331 315 Y HA 0.478 5.028 4.550 -0.001 0.000 0.334 315 Y C 0.592 176.585 175.900 0.156 0.000 0.960 315 Y CA -0.199 58.022 58.100 0.201 0.000 1.130 315 Y CB 2.162 40.819 38.460 0.328 0.000 1.164 315 Y HN 0.647 nan 8.280 nan 0.000 0.458 316 S N 1.899 117.617 115.700 0.030 0.000 2.601 316 S HA 0.479 4.948 4.470 -0.001 0.000 0.271 316 S C 1.201 175.257 174.600 -0.907 0.000 1.305 316 S CA 0.058 58.096 58.200 -0.271 0.000 1.022 316 S CB 1.069 64.142 63.200 -0.212 0.000 0.940 316 S HN 0.880 nan 8.310 nan 0.000 0.525 317 A N 3.150 125.247 122.820 -1.204 0.000 1.969 317 A HA -0.015 4.305 4.320 -0.001 0.000 0.218 317 A C 2.249 179.166 177.584 -1.113 0.000 1.169 317 A CA 1.800 52.712 52.037 -1.875 0.000 0.635 317 A CB -1.228 17.250 19.000 -0.870 0.000 0.810 317 A HN 1.258 nan 8.150 nan 0.000 0.445 318 S N -1.567 113.783 115.700 -0.584 0.000 2.547 318 S HA -0.032 4.437 4.470 -0.001 0.000 0.235 318 S C 1.494 175.945 174.600 -0.248 0.000 0.980 318 S CA 1.303 59.314 58.200 -0.314 0.000 0.941 318 S CB 0.051 63.136 63.200 -0.192 0.000 0.763 318 S HN 0.590 nan 8.310 nan 0.000 0.532 319 Q N -0.349 119.242 119.800 -0.349 0.000 2.243 319 Q HA 0.324 4.663 4.340 -0.001 0.000 0.167 319 Q C 0.113 176.006 176.000 -0.178 0.000 0.619 319 Q CA 0.815 56.519 55.803 -0.165 0.000 0.745 319 Q CB -0.300 28.402 28.738 -0.060 0.000 1.071 319 Q HN 0.454 nan 8.270 nan 0.000 0.502 320 W N -1.308 119.958 121.300 -0.057 0.000 0.477 320 W HA -0.319 4.340 4.660 -0.000 0.000 0.216 320 W C 1.386 177.830 176.519 -0.124 0.000 0.920 320 W CA 0.667 57.911 57.345 -0.168 0.000 0.332 320 W CB -1.382 27.695 29.460 -0.640 0.000 1.914 320 W HN 0.396 nan 8.180 nan 0.000 1.143 321 D N 0.616 121.073 120.400 0.095 0.000 2.075 321 D HA -0.061 4.578 4.640 -0.001 0.000 0.196 321 D C 1.416 177.885 176.300 0.282 0.000 0.985 321 D CA 1.969 56.094 54.000 0.209 0.000 0.834 321 D CB -0.282 40.689 40.800 0.286 0.000 0.987 321 D HN 0.190 nan 8.370 nan 0.000 0.452 322 C N 0.207 119.641 119.300 0.224 0.000 2.358 322 C HA 0.772 5.231 4.460 -0.001 0.000 0.354 322 C C -2.545 172.455 174.990 0.018 0.000 1.183 322 C CA -1.955 57.154 59.018 0.152 0.000 2.150 322 C CB 1.391 29.163 27.740 0.053 0.000 2.361 322 C HN 0.080 nan 8.230 nan 0.000 0.535 323 P HA 0.189 nan 4.420 nan 0.000 0.275 323 P C 0.662 177.725 177.300 -0.395 0.000 1.228 323 P CA -0.283 62.338 63.100 -0.798 0.000 0.786 323 P CB 0.590 31.813 31.700 -0.794 0.000 0.927 324 L N 1.125 122.137 121.223 -0.351 0.000 2.023 324 L HA 0.144 4.484 4.340 -0.001 0.000 0.205 324 L C 1.116 177.819 176.870 -0.278 0.000 1.073 324 L CA 1.772 56.490 54.840 -0.203 0.000 0.745 324 L CB -0.522 41.472 42.059 -0.108 0.000 0.900 324 L HN 0.554 nan 8.230 nan 0.000 0.435 325 G N -1.421 107.109 108.800 -0.450 0.000 2.798 325 G HA2 0.533 4.493 3.960 -0.001 0.000 0.286 325 G HA3 0.533 4.493 3.960 -0.001 0.000 0.286 325 G C -1.840 172.549 174.900 -0.851 0.000 1.389 325 G CA -0.501 44.069 45.100 -0.882 0.000 0.894 325 G HN 0.134 nan 8.290 nan 0.000 0.488 326 L N -1.055 119.441 121.223 -1.212 0.000 2.409 326 L HA 0.813 5.152 4.340 -0.001 0.000 0.272 326 L C -1.337 175.152 176.870 -0.635 0.000 0.980 326 L CA -0.933 53.482 54.840 -0.708 0.000 0.826 326 L CB 1.860 43.645 42.059 -0.457 0.000 1.268 326 L HN 0.389 nan 8.230 nan 0.000 0.407 327 I N 5.580 125.949 120.570 -0.336 0.000 2.312 327 I HA 0.420 4.590 4.170 -0.001 0.000 0.290 327 I C -2.110 173.959 176.117 -0.080 0.000 1.008 327 I CA -1.858 59.307 61.300 -0.225 0.000 1.226 327 I CB 1.625 39.326 38.000 -0.498 0.000 1.371 327 I HN 0.488 nan 8.210 nan 0.000 0.468 328 P HA 0.135 nan 4.420 nan 0.000 0.282 328 P C -0.919 176.615 177.300 0.390 0.000 1.262 328 P CA 0.188 63.439 63.100 0.250 0.000 0.773 328 P CB 0.691 32.557 31.700 0.276 0.000 0.879 329 H N 4.400 123.545 119.070 0.125 0.000 3.188 329 H HA 0.229 4.785 4.556 -0.001 0.000 0.325 329 H C -3.019 172.021 175.328 -0.480 0.000 1.033 329 H CA -1.790 54.199 56.048 -0.098 0.000 1.443 329 H CB 2.541 32.371 29.762 0.113 0.000 1.968 329 H HN 0.184 nan 8.280 nan 0.000 0.449 330 P HA 0.124 nan 4.420 nan 0.000 0.271 330 P C 0.014 176.830 177.300 -0.805 0.000 1.216 330 P CA 0.410 62.827 63.100 -1.138 0.000 0.771 330 P CB 0.599 31.626 31.700 -1.121 0.000 0.864 331 H N 0.956 119.881 119.070 -0.242 0.000 3.943 331 H HA 0.262 4.817 4.556 -0.001 0.000 0.265 331 H C 0.747 176.189 175.328 0.190 0.000 1.133 331 H CA -0.629 55.425 56.048 0.009 0.000 1.188 331 H CB -0.018 29.765 29.762 0.035 0.000 1.486 331 H HN 0.271 nan 8.280 nan 0.000 0.795 332 R N 1.655 122.250 120.500 0.158 0.000 3.242 332 R HA -0.251 4.089 4.340 -0.001 0.000 0.675 332 R C -0.660 175.878 176.300 0.396 0.000 0.247 332 R CA 1.508 57.764 56.100 0.260 0.000 2.067 332 R CB -0.299 30.109 30.300 0.179 0.000 0.775 332 R HN 0.818 nan 8.270 nan 0.000 0.653 333 H N -0.538 118.658 119.070 0.210 0.000 2.457 333 H HA 0.668 5.224 4.556 -0.001 0.000 0.335 333 H C -0.826 174.687 175.328 0.308 0.000 1.115 333 H CA -0.937 55.232 56.048 0.201 0.000 1.219 333 H CB 1.191 31.019 29.762 0.111 0.000 1.471 333 H HN 0.347 nan 8.280 nan 0.000 0.491 334 F N 1.910 121.880 119.950 0.034 0.000 2.640 334 F HA 0.196 4.722 4.527 -0.001 0.000 0.324 334 F C 0.901 176.712 175.800 0.018 0.000 1.077 334 F CA -0.949 57.039 58.000 -0.020 0.000 0.965 334 F CB 2.223 41.216 39.000 -0.011 0.000 1.351 334 F HN 0.633 nan 8.300 nan 0.000 0.487 335 Q N 1.003 120.413 119.800 -0.649 0.000 1.858 335 Q HA -0.127 4.213 4.340 -0.001 0.000 0.224 335 Q C 0.784 176.795 176.000 0.019 0.000 0.980 335 Q CA 1.910 57.538 55.803 -0.292 0.000 0.868 335 Q CB -0.781 27.724 28.738 -0.387 0.000 0.920 335 Q HN 0.612 nan 8.270 nan 0.000 0.427 336 H N 0.421 119.533 119.070 0.071 0.000 2.794 336 H HA 0.287 4.842 4.556 -0.001 0.000 0.256 336 H C -0.909 174.554 175.328 0.226 0.000 1.637 336 H CA -0.144 55.994 56.048 0.151 0.000 1.222 336 H CB -0.720 29.125 29.762 0.139 0.000 1.545 336 H HN 0.163 nan 8.280 nan 0.000 0.518 337 L N 1.110 122.455 121.223 0.203 0.000 2.406 337 L HA 0.311 4.651 4.340 -0.001 0.000 0.272 337 L C -0.396 176.508 176.870 0.057 0.000 0.980 337 L CA -0.622 54.296 54.840 0.130 0.000 0.831 337 L CB 1.747 43.884 42.059 0.129 0.000 1.253 337 L HN 0.002 nan 8.230 nan 0.000 0.406 338 T N 5.286 119.856 114.554 0.026 0.000 2.902 338 T HA 0.171 4.520 4.350 -0.001 0.000 0.301 338 T C -2.430 172.297 174.700 0.045 0.000 1.012 338 T CA -0.436 61.679 62.100 0.026 0.000 1.151 338 T CB 0.160 69.044 68.868 0.026 0.000 0.946 338 T HN 0.467 nan 8.240 nan 0.000 0.542 339 P HA 0.111 nan 4.420 nan 0.000 0.262 339 P C -0.024 177.308 177.300 0.053 0.000 1.182 339 P CA -0.284 62.859 63.100 0.072 0.000 0.761 339 P CB 0.159 31.901 31.700 0.070 0.000 0.795 340 I N 4.069 124.674 120.570 0.058 0.000 2.710 340 I HA -0.029 4.141 4.170 -0.001 0.000 0.286 340 I C 1.017 177.116 176.117 -0.031 0.000 1.181 340 I CA 1.117 62.438 61.300 0.035 0.000 1.430 340 I CB 0.007 38.058 38.000 0.086 0.000 1.367 340 I HN 0.180 nan 8.210 nan 0.000 0.577 341 K N 5.518 125.911 120.400 -0.012 0.000 2.443 341 K HA 0.747 5.066 4.320 -0.001 0.000 0.252 341 K C -0.951 175.627 176.600 -0.036 0.000 0.933 341 K CA -0.889 55.378 56.287 -0.033 0.000 0.792 341 K CB 1.983 34.506 32.500 0.038 0.000 1.185 341 K HN 0.613 nan 8.250 nan 0.000 0.425 342 A N 1.824 124.587 122.820 -0.095 0.000 2.354 342 A HA 0.747 5.066 4.320 -0.001 0.000 0.269 342 A C -0.562 176.948 177.584 -0.124 0.000 1.109 342 A CA -0.251 51.721 52.037 -0.109 0.000 0.800 342 A CB 0.670 19.569 19.000 -0.168 0.000 1.045 342 A HN 0.768 nan 8.150 nan 0.000 0.489 343 A N 1.253 124.014 122.820 -0.098 0.000 2.515 343 A HA 0.703 5.022 4.320 -0.001 0.000 0.296 343 A C -1.189 176.365 177.584 -0.050 0.000 1.094 343 A CA -0.669 51.343 52.037 -0.043 0.000 0.718 343 A CB 0.628 19.701 19.000 0.121 0.000 1.307 343 A HN 0.860 nan 8.150 nan 0.000 0.408 344 W N -0.074 121.336 121.300 0.183 0.000 2.237 344 W HA 0.495 5.154 4.660 -0.001 0.000 0.335 344 W C 0.619 177.292 176.519 0.256 0.000 1.230 344 W CA 0.483 57.949 57.345 0.201 0.000 1.253 344 W CB 0.514 30.068 29.460 0.157 0.000 1.129 344 W HN 0.829 nan 8.180 nan 0.000 0.590 345 H N 4.341 123.672 119.070 0.434 0.000 2.646 345 H HA 0.109 4.664 4.556 -0.001 0.000 0.325 345 H C -1.196 174.198 175.328 0.111 0.000 1.075 345 H CA -1.432 54.746 56.048 0.215 0.000 1.421 345 H CB 1.399 31.109 29.762 -0.087 0.000 1.461 345 H HN 0.068 nan 8.280 nan 0.000 0.525 346 P HA -0.154 nan 4.420 nan 0.000 0.221 346 P C 0.478 177.698 177.300 -0.135 0.000 1.145 346 P CA 1.358 64.351 63.100 -0.178 0.000 0.795 346 P CB 0.533 32.069 31.700 -0.274 0.000 0.775 347 R N -2.163 118.308 120.500 -0.049 0.000 2.191 347 R HA 0.182 4.522 4.340 -0.001 0.000 0.187 347 R C 0.939 177.093 176.300 -0.243 0.000 1.078 347 R CA 0.130 56.114 56.100 -0.194 0.000 1.139 347 R CB -0.193 29.840 30.300 -0.444 0.000 1.120 347 R HN 0.186 nan 8.270 nan 0.000 0.536 348 Y N 1.494 121.788 120.300 -0.010 0.000 2.334 348 Y HA 0.146 4.695 4.550 -0.001 0.000 0.325 348 Y C 0.948 176.818 175.900 -0.051 0.000 1.308 348 Y CA -0.532 57.444 58.100 -0.208 0.000 1.389 348 Y CB 0.418 38.539 38.460 -0.566 0.000 1.328 348 Y HN -0.018 nan 8.280 nan 0.000 0.532 349 N N 2.504 121.295 118.700 0.152 0.000 3.050 349 N HA 0.189 4.928 4.740 -0.001 0.000 0.289 349 N C -1.671 173.995 175.510 0.260 0.000 1.209 349 N CA 0.189 53.358 53.050 0.199 0.000 1.154 349 N CB -0.522 38.046 38.487 0.135 0.000 1.444 349 N HN 0.505 nan 8.380 nan 0.000 0.529 350 L N 2.044 123.464 121.223 0.329 0.000 2.350 350 L HA 0.629 4.969 4.340 -0.001 0.000 0.260 350 L C -0.496 176.549 176.870 0.292 0.000 1.015 350 L CA -0.929 54.072 54.840 0.267 0.000 0.821 350 L CB 2.361 44.513 42.059 0.155 0.000 1.370 350 L HN 0.104 nan 8.230 nan 0.000 0.416 351 I N 1.800 122.482 120.570 0.187 0.000 2.436 351 I HA 0.441 4.610 4.170 -0.001 0.000 0.289 351 I C -0.533 175.665 176.117 0.135 0.000 1.010 351 I CA -1.013 60.327 61.300 0.067 0.000 1.098 351 I CB 2.056 40.015 38.000 -0.068 0.000 1.266 351 I HN 0.195 nan 8.210 nan 0.000 0.434 352 V N 4.982 124.971 119.914 0.124 0.000 2.532 352 V HA 0.857 4.977 4.120 -0.001 0.000 0.295 352 V C -0.154 175.946 176.094 0.010 0.000 1.041 352 V CA -0.641 61.705 62.300 0.077 0.000 0.926 352 V CB 1.388 33.257 31.823 0.076 0.000 0.992 352 V HN 0.550 nan 8.190 nan 0.000 0.457 353 V N 0.411 120.317 119.914 -0.014 0.000 3.120 353 V HA 0.859 4.978 4.120 -0.001 0.000 0.303 353 V C 0.335 176.489 176.094 0.100 0.000 1.238 353 V CA -0.350 61.967 62.300 0.028 0.000 1.008 353 V CB 1.359 33.177 31.823 -0.008 0.000 1.064 353 V HN 1.215 nan 8.190 nan 0.000 0.434 354 G N 1.148 110.050 108.800 0.171 0.000 2.349 354 G HA2 0.496 4.456 3.960 -0.001 0.000 0.281 354 G HA3 0.496 4.456 3.960 -0.001 0.000 0.281 354 G C -0.154 174.948 174.900 0.337 0.000 1.182 354 G CA -0.415 44.804 45.100 0.198 0.000 0.899 354 G HN 0.973 nan 8.290 nan 0.000 0.455 355 R N 2.112 122.800 120.500 0.314 0.000 2.441 355 R HA 0.314 4.653 4.340 -0.001 0.000 0.284 355 R C -1.170 175.222 176.300 0.154 0.000 1.070 355 R CA -0.636 55.594 56.100 0.217 0.000 1.047 355 R CB 0.522 30.942 30.300 0.200 0.000 1.016 355 R HN 0.626 nan 8.270 nan 0.000 0.477 356 Y N 6.384 126.604 120.300 -0.134 0.000 2.705 356 Y HA 0.357 4.906 4.550 -0.001 0.000 0.355 356 Y C -2.268 173.539 175.900 -0.155 0.000 1.039 356 Y CA -2.838 55.199 58.100 -0.105 0.000 1.233 356 Y CB 1.267 39.684 38.460 -0.071 0.000 1.103 356 Y HN 0.632 nan 8.280 nan 0.000 0.624 357 P HA -0.137 nan 4.420 nan 0.000 0.261 357 P C -1.024 176.057 177.300 -0.365 0.000 1.158 357 P CA 0.981 63.960 63.100 -0.203 0.000 0.758 357 P CB 0.465 32.120 31.700 -0.074 0.000 0.763 358 D N 4.129 124.381 120.400 -0.246 0.000 2.620 358 D HA 0.216 4.855 4.640 -0.001 0.000 0.252 358 D C -1.823 174.463 176.300 -0.023 0.000 1.207 358 D CA -2.443 51.439 54.000 -0.197 0.000 0.884 358 D CB 1.197 41.870 40.800 -0.211 0.000 1.262 358 D HN 0.066 nan 8.370 nan 0.000 0.552 359 P HA -0.070 nan 4.420 nan 0.000 0.226 359 P C 0.334 177.647 177.300 0.021 0.000 1.146 359 P CA 0.669 63.770 63.100 0.003 0.000 0.773 359 P CB 0.482 32.176 31.700 -0.008 0.000 0.772 360 N N -1.102 117.617 118.700 0.031 0.000 2.322 360 N HA 0.033 4.772 4.740 -0.001 0.000 0.181 360 N C 0.300 175.848 175.510 0.064 0.000 1.088 360 N CA -0.177 52.894 53.050 0.036 0.000 0.885 360 N CB -0.230 38.275 38.487 0.029 0.000 1.013 360 N HN 0.197 nan 8.380 nan 0.000 0.472 361 F N 2.677 122.589 119.950 -0.063 0.000 2.495 361 F HA 0.161 4.688 4.527 -0.001 0.000 0.365 361 F C 0.431 176.210 175.800 -0.036 0.000 1.090 361 F CA -0.660 57.305 58.000 -0.058 0.000 1.235 361 F CB 0.611 39.553 39.000 -0.096 0.000 1.119 361 F HN -0.308 nan 8.300 nan 0.000 0.562 362 K N 5.201 125.161 120.400 -0.734 0.000 2.095 362 K HA 0.107 4.427 4.320 -0.001 0.000 0.258 362 K C -0.205 175.924 176.600 -0.785 0.000 1.120 362 K CA -0.096 55.841 56.287 -0.583 0.000 1.026 362 K CB -0.215 32.055 32.500 -0.383 0.000 1.256 362 K HN 0.597 nan 8.250 nan 0.000 0.360 363 S N 1.369 116.834 115.700 -0.391 0.000 2.531 363 S HA -0.042 4.428 4.470 -0.001 0.000 0.279 363 S C 1.166 175.714 174.600 -0.087 0.000 1.305 363 S CA -0.886 57.256 58.200 -0.097 0.000 1.058 363 S CB 1.171 64.435 63.200 0.105 0.000 0.899 363 S HN 0.736 nan 8.310 nan 0.000 0.493 364 C N 3.552 122.846 119.300 -0.010 0.000 2.522 364 C HA 0.040 4.500 4.460 -0.001 0.000 0.280 364 C C 1.630 176.600 174.990 -0.033 0.000 1.303 364 C CA 0.924 59.932 59.018 -0.017 0.000 1.709 364 C CB -1.329 26.433 27.740 0.037 0.000 2.071 364 C HN 0.950 nan 8.230 nan 0.000 0.492 365 T N 0.252 114.801 114.554 -0.008 0.000 2.907 365 T HA 0.339 4.689 4.350 -0.001 0.000 0.298 365 T C -1.189 173.423 174.700 -0.147 0.000 1.017 365 T CA -0.879 61.166 62.100 -0.091 0.000 1.118 365 T CB 1.031 69.873 68.868 -0.042 0.000 0.948 365 T HN 0.390 nan 8.240 nan 0.000 0.531 366 P HA 0.061 nan 4.420 nan 0.000 0.231 366 P C -0.487 176.713 177.300 -0.166 0.000 1.168 366 P CA 0.468 63.377 63.100 -0.318 0.000 0.779 366 P CB -0.050 31.351 31.700 -0.498 0.000 0.844 367 Y N 0.453 120.754 120.300 0.001 0.000 2.356 367 Y HA 0.409 4.959 4.550 -0.001 0.000 0.334 367 Y C 0.708 176.591 175.900 -0.028 0.000 0.958 367 Y CA -1.022 57.067 58.100 -0.020 0.000 1.196 367 Y CB 1.467 39.906 38.460 -0.036 0.000 1.137 367 Y HN -0.261 nan 8.280 nan 0.000 0.485 368 E N 5.833 126.101 120.200 0.112 0.000 2.346 368 E HA 0.369 4.719 4.350 -0.001 0.000 0.239 368 E C -0.860 175.732 176.600 -0.014 0.000 0.943 368 E CA -0.177 56.251 56.400 0.046 0.000 0.751 368 E CB 1.535 31.270 29.700 0.058 0.000 1.241 368 E HN 0.716 nan 8.360 nan 0.000 0.423 369 L N 0.942 122.109 121.223 -0.093 0.000 2.299 369 L HA 0.526 4.865 4.340 -0.001 0.000 0.268 369 L C 0.680 177.502 176.870 -0.080 0.000 1.012 369 L CA -1.232 53.496 54.840 -0.187 0.000 0.816 369 L CB 0.859 42.555 42.059 -0.605 0.000 1.355 369 L HN 0.111 nan 8.230 nan 0.000 0.457 370 R N 0.509 121.044 120.500 0.058 0.000 4.556 370 R HA 0.123 4.463 4.340 -0.001 0.000 0.197 370 R C -0.079 176.403 176.300 0.304 0.000 1.791 370 R CA -0.049 56.178 56.100 0.212 0.000 1.526 370 R CB -0.514 29.946 30.300 0.267 0.000 1.410 370 R HN 0.460 nan 8.270 nan 0.000 0.826 371 T N -0.442 114.196 114.554 0.139 0.000 2.918 371 T HA 0.395 4.744 4.350 -0.001 0.000 0.283 371 T C 0.362 175.130 174.700 0.114 0.000 1.001 371 T CA -0.667 61.527 62.100 0.157 0.000 1.041 371 T CB 0.630 69.486 68.868 -0.020 0.000 1.028 371 T HN 0.255 nan 8.240 nan 0.000 0.511 372 I N 4.026 124.616 120.570 0.034 0.000 2.322 372 I HA 0.221 4.390 4.170 -0.001 0.000 0.292 372 I C -0.233 175.810 176.117 -0.125 0.000 1.060 372 I CA -0.505 60.753 61.300 -0.071 0.000 1.309 372 I CB 0.714 38.563 38.000 -0.251 0.000 1.415 372 I HN 0.619 nan 8.210 nan 0.000 0.492 373 D N 6.221 126.554 120.400 -0.112 0.000 2.210 373 D HA 0.344 4.983 4.640 -0.001 0.000 0.249 373 D C -0.511 175.592 176.300 -0.328 0.000 1.078 373 D CA -0.053 53.777 54.000 -0.284 0.000 0.875 373 D CB 2.071 42.662 40.800 -0.349 0.000 1.175 373 D HN 0.035 nan 8.370 nan 0.000 0.440 374 V N 3.467 123.139 119.914 -0.403 0.000 2.376 374 V HA 0.358 4.477 4.120 -0.001 0.000 0.287 374 V C -0.446 175.438 176.094 -0.349 0.000 1.015 374 V CA -0.729 61.432 62.300 -0.232 0.000 0.834 374 V CB 0.338 32.119 31.823 -0.070 0.000 1.001 374 V HN 0.360 nan 8.190 nan 0.000 0.428 375 F N 2.001 121.946 119.950 -0.007 0.000 2.403 375 F HA 0.358 4.885 4.527 -0.001 0.000 0.326 375 F C 1.541 177.366 175.800 0.043 0.000 1.081 375 F CA -0.246 57.760 58.000 0.010 0.000 1.041 375 F CB 1.013 40.005 39.000 -0.012 0.000 1.234 375 F HN 0.516 nan 8.300 nan 0.000 0.503 376 D N 1.091 121.659 120.400 0.280 0.000 2.106 376 D HA -0.107 4.533 4.640 -0.001 0.000 0.194 376 D C 1.735 178.164 176.300 0.216 0.000 0.988 376 D CA 2.416 56.531 54.000 0.191 0.000 0.845 376 D CB -0.093 40.805 40.800 0.162 0.000 0.990 376 D HN 0.794 nan 8.370 nan 0.000 0.448 377 G N -0.244 108.694 108.800 0.229 0.000 2.255 377 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.196 377 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.196 377 G C 1.015 176.061 174.900 0.244 0.000 0.998 377 G CA 0.580 45.833 45.100 0.255 0.000 0.656 377 G HN 0.460 nan 8.290 nan 0.000 0.490 378 N N -0.059 118.759 118.700 0.197 0.000 2.606 378 N HA 0.139 4.878 4.740 -0.001 0.000 0.208 378 N C 2.296 177.930 175.510 0.206 0.000 1.046 378 N CA 0.814 53.968 53.050 0.172 0.000 0.891 378 N CB 0.254 38.808 38.487 0.113 0.000 1.344 378 N HN 0.319 nan 8.380 nan 0.000 0.437 379 S N -0.155 115.648 115.700 0.172 0.000 2.336 379 S HA 0.155 4.624 4.470 -0.001 0.000 0.214 379 S C 1.505 176.292 174.600 0.311 0.000 1.032 379 S CA 1.002 59.295 58.200 0.154 0.000 1.001 379 S CB -0.541 62.709 63.200 0.083 0.000 0.953 379 S HN 0.465 nan 8.310 nan 0.000 0.430 380 G N 0.703 109.685 108.800 0.304 0.000 2.247 380 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.111 380 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.111 380 G C -0.366 174.754 174.900 0.367 0.000 1.045 380 G CA -0.186 45.126 45.100 0.354 0.000 0.715 380 G HN 0.588 nan 8.290 nan 0.000 0.485 381 K N 0.545 121.192 120.400 0.411 0.000 2.604 381 K HA 0.665 4.985 4.320 -0.001 0.000 0.247 381 K C 0.690 177.462 176.600 0.287 0.000 0.956 381 K CA -1.098 55.372 56.287 0.305 0.000 0.896 381 K CB 0.721 33.308 32.500 0.145 0.000 1.131 381 K HN 0.246 nan 8.250 nan 0.000 0.440 382 M N 5.082 124.842 119.600 0.266 0.000 2.256 382 M HA -0.084 4.395 4.480 -0.001 0.000 0.392 382 M C -0.145 176.113 176.300 -0.069 0.000 1.406 382 M CA 0.885 56.120 55.300 -0.108 0.000 0.861 382 M CB 0.410 32.954 32.600 -0.094 0.000 1.977 382 M HN 0.796 nan 8.290 nan 0.000 0.492 383 M N 4.546 124.066 119.600 -0.133 0.000 2.538 383 M HA 0.257 4.736 4.480 -0.001 0.000 0.259 383 M C 0.084 176.324 176.300 -0.100 0.000 1.217 383 M CA 0.743 55.998 55.300 -0.075 0.000 1.131 383 M CB -0.785 31.791 32.600 -0.040 0.000 1.382 383 M HN 0.950 nan 8.290 nan 0.000 0.520 384 C N -1.049 118.158 119.300 -0.153 0.000 2.959 384 C HA 0.533 4.993 4.460 -0.001 0.000 0.327 384 C C -1.915 172.972 174.990 -0.172 0.000 1.315 384 C CA -1.144 57.792 59.018 -0.136 0.000 1.216 384 C CB 0.992 28.665 27.740 -0.111 0.000 1.343 384 C HN 0.427 nan 8.230 nan 0.000 0.454 385 Q N 0.762 120.487 119.800 -0.124 0.000 2.377 385 Q HA 0.744 5.084 4.340 -0.001 0.000 0.271 385 Q C -1.352 174.589 176.000 -0.098 0.000 1.077 385 Q CA -0.498 55.238 55.803 -0.112 0.000 0.820 385 Q CB 2.495 31.194 28.738 -0.065 0.000 1.347 385 Q HN 0.780 nan 8.270 nan 0.000 0.444 386 L N 2.460 123.602 121.223 -0.134 0.000 2.349 386 L HA 0.513 4.853 4.340 -0.001 0.000 0.278 386 L C -1.522 175.371 176.870 0.038 0.000 0.996 386 L CA -0.831 53.877 54.840 -0.220 0.000 0.825 386 L CB 1.180 42.808 42.059 -0.718 0.000 1.243 386 L HN 0.598 nan 8.230 nan 0.000 0.412 387 Y N 3.044 123.396 120.300 0.086 0.000 2.399 387 Y HA 0.306 4.856 4.550 -0.001 0.000 0.327 387 Y C -1.346 174.721 175.900 0.277 0.000 1.111 387 Y CA -1.053 57.168 58.100 0.201 0.000 1.047 387 Y CB 1.717 40.233 38.460 0.094 0.000 1.259 387 Y HN 0.445 nan 8.280 nan 0.000 0.434 388 D N 8.801 129.142 120.400 -0.098 0.000 2.462 388 D HA 0.328 4.967 4.640 -0.001 0.000 0.245 388 D C -2.902 173.114 176.300 -0.473 0.000 1.122 388 D CA -1.835 52.056 54.000 -0.181 0.000 0.864 388 D CB 2.306 43.012 40.800 -0.157 0.000 1.098 388 D HN 0.191 nan 8.370 nan 0.000 0.541 389 P HA 0.036 nan 4.420 nan 0.000 0.269 389 P C 0.397 177.568 177.300 -0.215 0.000 1.215 389 P CA 0.524 63.423 63.100 -0.336 0.000 0.780 389 P CB 0.535 32.172 31.700 -0.105 0.000 0.898 390 E N -0.452 119.645 120.200 -0.172 0.000 3.916 390 E HA -0.218 4.132 4.350 -0.001 0.000 0.331 390 E C -0.418 176.073 176.600 -0.182 0.000 0.729 390 E CA 1.441 57.755 56.400 -0.143 0.000 1.222 390 E CB -2.180 27.452 29.700 -0.114 0.000 1.633 390 E HN 0.342 nan 8.360 nan 0.000 0.437 391 S N -1.177 114.390 115.700 -0.223 0.000 2.590 391 S HA 0.187 4.657 4.470 -0.001 0.000 0.281 391 S C 0.199 174.674 174.600 -0.210 0.000 1.068 391 S CA 0.183 58.236 58.200 -0.246 0.000 1.193 391 S CB 1.072 64.106 63.200 -0.278 0.000 1.040 391 S HN 0.254 nan 8.310 nan 0.000 0.544 392 S N 1.218 116.789 115.700 -0.215 0.000 2.592 392 S HA 0.734 5.204 4.470 -0.001 0.000 0.271 392 S C 0.485 175.063 174.600 -0.036 0.000 1.326 392 S CA 0.094 58.229 58.200 -0.108 0.000 1.024 392 S CB 1.332 64.399 63.200 -0.221 0.000 0.921 392 S HN 0.624 nan 8.310 nan 0.000 0.527 393 G N 0.558 109.388 108.800 0.050 0.000 2.650 393 G HA2 0.520 4.479 3.960 -0.001 0.000 0.310 393 G HA3 0.520 4.479 3.960 -0.001 0.000 0.310 393 G C -1.536 173.413 174.900 0.081 0.000 1.270 393 G CA -0.892 44.242 45.100 0.057 0.000 0.810 393 G HN 0.558 nan 8.290 nan 0.000 0.493 394 I N 1.545 122.127 120.570 0.021 0.000 2.436 394 I HA 0.310 4.479 4.170 -0.001 0.000 0.289 394 I C 0.904 177.042 176.117 0.035 0.000 1.083 394 I CA 0.160 61.456 61.300 -0.007 0.000 1.372 394 I CB 1.631 39.502 38.000 -0.214 0.000 1.408 394 I HN 0.228 nan 8.210 nan 0.000 0.516 395 S N 4.522 120.272 115.700 0.083 0.000 2.681 395 S HA 0.180 4.649 4.470 -0.001 0.000 0.313 395 S C 1.300 175.946 174.600 0.076 0.000 1.137 395 S CA -0.467 57.793 58.200 0.100 0.000 1.045 395 S CB 0.058 63.337 63.200 0.133 0.000 1.208 395 S HN 0.719 nan 8.310 nan 0.000 0.523 396 S N 4.572 120.305 115.700 0.056 0.000 2.365 396 S HA -0.019 4.450 4.470 -0.001 0.000 0.221 396 S C 0.673 175.308 174.600 0.059 0.000 1.037 396 S CA 1.047 59.277 58.200 0.049 0.000 1.060 396 S CB -0.288 62.936 63.200 0.041 0.000 0.974 396 S HN 0.700 nan 8.310 nan 0.000 0.427 397 L N 1.914 123.174 121.223 0.062 0.000 2.325 397 L HA 0.504 4.844 4.340 -0.001 0.000 0.278 397 L C -0.593 176.317 176.870 0.066 0.000 1.023 397 L CA -0.542 54.336 54.840 0.064 0.000 0.811 397 L CB 0.989 43.086 42.059 0.063 0.000 1.249 397 L HN 0.179 nan 8.230 nan 0.000 0.431 398 N N 2.165 120.899 118.700 0.057 0.000 2.519 398 N HA 0.354 5.093 4.740 -0.001 0.000 0.291 398 N C -1.365 174.172 175.510 0.044 0.000 1.107 398 N CA -0.552 52.513 53.050 0.025 0.000 0.904 398 N CB 2.788 41.247 38.487 -0.047 0.000 1.500 398 N HN 0.532 nan 8.380 nan 0.000 0.510 399 E N 0.947 121.218 120.200 0.117 0.000 2.238 399 E HA 0.517 4.867 4.350 -0.001 0.000 0.267 399 E C -1.176 175.600 176.600 0.292 0.000 0.887 399 E CA -0.468 56.087 56.400 0.258 0.000 0.769 399 E CB 1.543 31.511 29.700 0.446 0.000 1.187 399 E HN 0.220 nan 8.360 nan 0.000 0.416 400 F N 1.447 121.550 119.950 0.254 0.000 2.370 400 F HA 0.309 4.835 4.527 -0.001 0.000 0.319 400 F C 1.471 176.960 175.800 -0.519 0.000 1.129 400 F CA -0.248 57.774 58.000 0.037 0.000 1.109 400 F CB 0.617 39.557 39.000 -0.100 0.000 1.262 400 F HN 0.410 nan 8.300 nan 0.000 0.534 401 N N 2.936 121.251 118.700 -0.641 0.000 2.239 401 N HA -0.091 4.649 4.740 -0.001 0.000 0.225 401 N C -1.569 173.557 175.510 -0.639 0.000 1.283 401 N CA -0.528 51.794 53.050 -1.214 0.000 0.868 401 N CB 0.280 38.407 38.487 -0.599 0.000 1.098 401 N HN 0.280 nan 8.380 nan 0.000 0.436 402 P HA -0.215 nan 4.420 nan 0.000 0.214 402 P C 1.069 178.230 177.300 -0.232 0.000 1.163 402 P CA 1.828 64.782 63.100 -0.243 0.000 0.889 402 P CB 0.057 31.665 31.700 -0.153 0.000 0.790 403 M N -1.963 117.512 119.600 -0.209 0.000 2.492 403 M HA 0.084 4.564 4.480 -0.001 0.000 0.262 403 M C 1.016 177.247 176.300 -0.115 0.000 1.090 403 M CA 1.215 56.441 55.300 -0.123 0.000 1.110 403 M CB -0.873 31.701 32.600 -0.043 0.000 1.407 403 M HN 0.069 nan 8.290 nan 0.000 0.470 404 G N 3.014 111.694 108.800 -0.199 0.000 2.338 404 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.296 404 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.296 404 G C -0.153 174.932 174.900 0.310 0.000 1.040 404 G CA 0.632 45.619 45.100 -0.189 0.000 1.004 404 G HN 0.717 nan 8.290 nan 0.000 0.509 405 D N -1.196 119.419 120.400 0.359 0.000 2.582 405 D HA 0.243 4.883 4.640 -0.001 0.000 0.246 405 D C 0.267 176.887 176.300 0.534 0.000 1.334 405 D CA 0.451 54.786 54.000 0.559 0.000 0.805 405 D CB 0.188 41.204 40.800 0.360 0.000 1.087 405 D HN 0.266 nan 8.370 nan 0.000 0.499 406 T N 0.605 115.496 114.554 0.561 0.000 3.041 406 T HA 0.403 4.752 4.350 -0.001 0.000 0.321 406 T C -1.462 173.614 174.700 0.628 0.000 1.184 406 T CA -0.688 61.711 62.100 0.498 0.000 1.050 406 T CB 2.172 71.258 68.868 0.362 0.000 1.159 406 T HN 0.065 nan 8.240 nan 0.000 0.469 407 L N 3.129 124.691 121.223 0.565 0.000 2.298 407 L HA 0.836 5.176 4.340 -0.001 0.000 0.284 407 L C -0.128 176.989 176.870 0.413 0.000 1.013 407 L CA -0.509 54.508 54.840 0.297 0.000 0.824 407 L CB 0.522 42.562 42.059 -0.031 0.000 1.221 407 L HN 0.865 nan 8.230 nan 0.000 0.418 408 A N 3.633 126.723 122.820 0.448 0.000 2.320 408 A HA 0.717 5.037 4.320 -0.001 0.000 0.287 408 A C -0.211 177.481 177.584 0.180 0.000 1.181 408 A CA -0.301 51.878 52.037 0.236 0.000 0.831 408 A CB 0.230 19.215 19.000 -0.024 0.000 1.102 408 A HN 0.718 nan 8.150 nan 0.000 0.513 409 S N 1.678 117.499 115.700 0.201 0.000 2.640 409 S HA 0.529 4.999 4.470 -0.001 0.000 0.320 409 S C 0.102 174.778 174.600 0.127 0.000 1.097 409 S CA -0.274 58.044 58.200 0.196 0.000 1.092 409 S CB 1.436 64.862 63.200 0.376 0.000 0.988 409 S HN 1.156 nan 8.310 nan 0.000 0.470 410 A N 4.757 127.628 122.820 0.085 0.000 2.544 410 A HA 0.337 4.657 4.320 -0.001 0.000 0.301 410 A C 0.404 178.041 177.584 0.089 0.000 1.368 410 A CA -0.066 52.007 52.037 0.060 0.000 1.045 410 A CB -0.388 18.634 19.000 0.037 0.000 1.129 410 A HN 0.823 nan 8.150 nan 0.000 0.540 411 M N 3.624 123.295 119.600 0.117 0.000 3.512 411 M HA 0.194 4.673 4.480 -0.001 0.000 0.231 411 M C 1.464 177.860 176.300 0.161 0.000 1.345 411 M CA 0.873 56.257 55.300 0.139 0.000 1.504 411 M CB -0.620 32.072 32.600 0.153 0.000 1.074 411 M HN 1.151 nan 8.290 nan 0.000 0.615 412 G N 1.811 110.680 108.800 0.116 0.000 5.218 412 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.342 412 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.342 412 G C 0.629 175.622 174.900 0.156 0.000 1.391 412 G CA 1.159 46.338 45.100 0.131 0.000 1.096 412 G HN 0.605 nan 8.290 nan 0.000 0.831 413 Y N 1.904 122.240 120.300 0.061 0.000 2.481 413 Y HA 0.483 5.033 4.550 -0.001 0.000 0.258 413 Y C 1.529 177.279 175.900 -0.250 0.000 1.103 413 Y CA 0.697 58.765 58.100 -0.054 0.000 1.287 413 Y CB 0.564 38.982 38.460 -0.070 0.000 1.108 413 Y HN 0.552 nan 8.280 nan 0.000 0.529 414 H N -0.316 118.829 119.070 0.124 0.000 2.651 414 H HA 0.527 5.083 4.556 -0.001 0.000 0.353 414 H C -1.133 174.169 175.328 -0.044 0.000 1.178 414 H CA -0.566 55.501 56.048 0.031 0.000 1.224 414 H CB 1.788 31.579 29.762 0.047 0.000 1.702 414 H HN -0.114 nan 8.280 nan 0.000 0.550 415 I N 2.436 123.056 120.570 0.084 0.000 2.389 415 I HA 0.244 4.413 4.170 -0.001 0.000 0.288 415 I C -0.954 175.240 176.117 0.128 0.000 0.999 415 I CA -0.245 61.106 61.300 0.085 0.000 1.129 415 I CB 1.119 39.177 38.000 0.096 0.000 1.288 415 I HN 0.155 nan 8.210 nan 0.000 0.444 416 L N 6.541 127.804 121.223 0.068 0.000 2.346 416 L HA 0.592 4.932 4.340 -0.001 0.000 0.276 416 L C -0.808 176.003 176.870 -0.098 0.000 1.006 416 L CA -0.895 53.905 54.840 -0.066 0.000 0.817 416 L CB 2.107 44.084 42.059 -0.137 0.000 1.272 416 L HN 0.379 nan 8.230 nan 0.000 0.421 417 I N 1.731 122.141 120.570 -0.266 0.000 2.420 417 I HA 0.222 4.392 4.170 -0.001 0.000 0.282 417 I C -0.955 175.006 176.117 -0.260 0.000 1.019 417 I CA -0.537 60.587 61.300 -0.294 0.000 1.130 417 I CB 1.070 38.645 38.000 -0.708 0.000 1.262 417 I HN 0.537 nan 8.210 nan 0.000 0.454 418 W N 5.128 126.387 121.300 -0.068 0.000 2.338 418 W HA 0.579 5.239 4.660 -0.001 0.000 0.307 418 W C 0.717 177.189 176.519 -0.080 0.000 1.167 418 W CA -0.266 57.073 57.345 -0.011 0.000 1.208 418 W CB 1.372 30.910 29.460 0.130 0.000 1.228 418 W HN 0.396 nan 8.180 nan 0.000 0.499 419 S N 1.530 117.196 115.700 -0.056 0.000 2.579 419 S HA 0.279 4.749 4.470 -0.001 0.000 0.272 419 S C -1.074 173.214 174.600 -0.519 0.000 1.141 419 S CA -0.812 57.146 58.200 -0.403 0.000 0.843 419 S CB 1.479 64.553 63.200 -0.210 0.000 1.122 419 S HN 0.494 nan 8.310 nan 0.000 0.468 420 Q N 1.848 121.206 119.800 -0.736 0.000 2.313 420 Q HA 0.431 4.771 4.340 -0.001 0.000 0.266 420 Q C 0.722 176.634 176.000 -0.148 0.000 0.989 420 Q CA 0.440 56.034 55.803 -0.348 0.000 0.890 420 Q CB 0.479 29.102 28.738 -0.191 0.000 1.200 420 Q HN 0.864 nan 8.270 nan 0.000 0.396 421 E N 0.000 120.155 120.200 -0.076 0.000 2.725 421 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 421 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 421 E CB 0.000 29.688 29.700 -0.021 0.000 0.812 421 E HN 0.000 nan 8.360 nan 0.000 0.440