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 1b5q_1_B DATA FIRST_RESID 5 DATA SEQUENCE PRVIVVGAGM SGISAAKRLS EAGITDLLIL EATDHIGGRM HKTNFAGINV DATA SEQUENCE ELGANWVEGV NGGKMNPIWP IVNSTLKLRN FRSDFDYLAQ NVYKEDGGVY DATA SEQUENCE DEDYVQKRIE LADSVEEMGE KLSATLHASG RDDMSILAMQ RLNEHQPNGP DATA SEQUENCE ATPVDMVVDY YKFDYEFAEP PRVTSLQNTV PLATFSDFGD DVYFVADQRG DATA SEQUENCE YEAVVYYLAG QYLKTDDKSG KIVDPRLQLN KVVREIKYSP GGVTVKTEDN DATA SEQUENCE SVYSADYVMV SASLGVLQSD LIQFKPKLPT WKVRAIYQFD MAVYTKIFLK DATA SEQUENCE FPRKFWPEGK GREFFLYASS RRGYYGVWQE FEKQYPDANV LLVTVTDEES DATA SEQUENCE RRIEQQSDEQ TKAEIMQVLR KMFPGKDVPD ATDILVPRWW SDRFYKGTFS DATA SEQUENCE NWPVGVNRYE YDQLRAPVGR VYFTGEHTSE HYNGYVHGAY LSGIDSAEIL DATA SEQUENCE INcAQKKMcK YH 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.340 177.300 0.067 0.000 1.155 5 P CA 0.000 63.149 63.100 0.081 0.000 0.800 5 P CB 0.000 31.817 31.700 0.195 0.000 0.726 6 R N 0.979 121.510 120.500 0.051 0.000 2.407 6 R HA 0.718 5.058 4.340 0.000 0.000 0.303 6 R C -1.223 175.121 176.300 0.073 0.000 0.981 6 R CA -0.554 55.569 56.100 0.038 0.000 0.905 6 R CB 1.199 31.509 30.300 0.017 0.000 1.099 6 R HN 0.239 nan 8.270 nan 0.000 0.459 7 V N 6.172 126.117 119.914 0.051 0.000 2.638 7 V HA 0.420 4.540 4.120 0.000 0.000 0.306 7 V C -0.241 175.854 176.094 0.001 0.000 1.052 7 V CA -0.740 61.593 62.300 0.055 0.000 0.885 7 V CB 1.910 33.742 31.823 0.016 0.000 0.999 7 V HN 0.728 nan 8.190 nan 0.000 0.424 8 I N 4.301 124.871 120.570 0.001 0.000 2.377 8 I HA 0.499 4.669 4.170 0.000 0.000 0.293 8 I C -0.634 175.455 176.117 -0.046 0.000 0.987 8 I CA -0.755 60.519 61.300 -0.043 0.000 1.185 8 I CB 1.988 39.963 38.000 -0.041 0.000 1.341 8 I HN 0.285 nan 8.210 nan 0.000 0.455 9 V N 7.228 127.102 119.914 -0.067 0.000 2.384 9 V HA 0.293 4.413 4.120 0.000 0.000 0.287 9 V C -0.024 176.026 176.094 -0.073 0.000 1.020 9 V CA -0.737 61.525 62.300 -0.063 0.000 0.850 9 V CB 1.799 33.588 31.823 -0.056 0.000 0.987 9 V HN 0.360 nan 8.190 nan 0.000 0.436 10 V N 4.534 124.410 119.914 -0.063 0.000 2.385 10 V HA 0.819 4.939 4.120 0.000 0.000 0.269 10 V C 0.694 176.754 176.094 -0.057 0.000 1.043 10 V CA 0.530 62.790 62.300 -0.067 0.000 0.906 10 V CB 0.563 32.354 31.823 -0.052 0.000 0.995 10 V HN 1.302 nan 8.190 nan 0.000 0.467 11 G N 4.237 112.988 108.800 -0.082 0.000 3.067 11 G HA2 0.296 4.256 3.960 0.000 0.000 0.686 11 G HA3 0.296 4.256 3.960 0.000 0.000 0.686 11 G C -0.245 174.620 174.900 -0.058 0.000 1.119 11 G CA -0.305 44.749 45.100 -0.075 0.000 0.790 11 G HN 1.529 nan 8.290 nan 0.000 0.605 12 A N 1.672 124.450 122.820 -0.071 0.000 3.041 12 A HA 0.805 5.125 4.320 0.000 0.000 0.307 12 A C 1.248 178.815 177.584 -0.028 0.000 1.116 12 A CA 1.058 53.060 52.037 -0.058 0.000 1.001 12 A CB -0.160 18.783 19.000 -0.096 0.000 1.112 12 A HN 2.138 nan 8.150 nan 0.000 0.556 13 G N -1.041 107.772 108.800 0.022 0.000 2.510 13 G HA2 0.382 4.342 3.960 0.000 0.000 0.280 13 G HA3 0.382 4.342 3.960 0.000 0.000 0.280 13 G C 0.888 175.820 174.900 0.053 0.000 1.386 13 G CA 0.120 45.261 45.100 0.068 0.000 1.047 13 G HN 0.326 nan 8.290 nan 0.000 0.527 14 M N 0.518 120.160 119.600 0.071 0.000 2.108 14 M HA -0.126 4.354 4.480 0.000 0.000 0.261 14 M C 2.587 178.937 176.300 0.082 0.000 1.066 14 M CA 2.695 58.048 55.300 0.088 0.000 1.107 14 M CB -0.575 32.083 32.600 0.095 0.000 1.356 14 M HN 0.525 nan 8.290 nan 0.000 0.406 15 S N -1.067 114.671 115.700 0.063 0.000 2.387 15 S HA 0.073 4.543 4.470 0.000 0.000 0.226 15 S C 2.166 176.764 174.600 -0.003 0.000 1.026 15 S CA 0.797 59.011 58.200 0.024 0.000 0.972 15 S CB -1.612 61.602 63.200 0.023 0.000 0.814 15 S HN 0.582 nan 8.310 nan 0.000 0.477 16 G N 1.979 110.786 108.800 0.012 0.000 2.408 16 G HA2 -0.000 3.960 3.960 0.000 0.000 0.217 16 G HA3 -0.000 3.960 3.960 0.000 0.000 0.217 16 G C 1.371 176.275 174.900 0.006 0.000 1.150 16 G CA 0.723 45.819 45.100 -0.007 0.000 0.776 16 G HN 0.438 nan 8.290 nan 0.000 0.542 17 I N 1.363 121.955 120.570 0.037 0.000 2.315 17 I HA -0.096 4.074 4.170 0.000 0.000 0.248 17 I C 2.910 179.079 176.117 0.087 0.000 1.117 17 I CA 1.476 62.840 61.300 0.107 0.000 1.404 17 I CB -0.758 37.291 38.000 0.082 0.000 1.071 17 I HN 0.282 nan 8.210 nan 0.000 0.419 18 S N 0.781 116.494 115.700 0.021 0.000 2.383 18 S HA -0.080 4.390 4.470 0.000 0.000 0.227 18 S C 2.233 176.727 174.600 -0.177 0.000 1.026 18 S CA 1.294 59.443 58.200 -0.085 0.000 0.981 18 S CB -0.047 63.060 63.200 -0.155 0.000 0.818 18 S HN 0.430 nan 8.310 nan 0.000 0.472 19 A N 1.391 124.127 122.820 -0.140 0.000 1.898 19 A HA 0.287 4.607 4.320 0.000 0.000 0.216 19 A C 2.494 179.956 177.584 -0.204 0.000 1.181 19 A CA 1.695 53.633 52.037 -0.166 0.000 0.620 19 A CB -1.414 17.511 19.000 -0.126 0.000 0.819 19 A HN 0.788 nan 8.150 nan 0.000 0.442 20 A N -0.147 122.570 122.820 -0.172 0.000 1.933 20 A HA -0.175 4.145 4.320 0.000 0.000 0.218 20 A C 2.117 179.347 177.584 -0.589 0.000 1.175 20 A CA 2.030 53.937 52.037 -0.217 0.000 0.628 20 A CB -0.448 18.559 19.000 0.012 0.000 0.814 20 A HN 0.573 nan 8.150 nan 0.000 0.444 21 K N -0.638 119.288 120.400 -0.791 0.000 2.057 21 K HA -0.209 4.111 4.320 0.000 0.000 0.207 21 K C 2.272 178.552 176.600 -0.533 0.000 1.049 21 K CA 1.659 57.290 56.287 -1.093 0.000 0.931 21 K CB -0.136 32.020 32.500 -0.573 0.000 0.714 21 K HN 0.292 nan 8.250 nan 0.000 0.440 22 R N 0.944 121.234 120.500 -0.350 0.000 2.092 22 R HA -0.009 4.331 4.340 0.000 0.000 0.231 22 R C 2.058 178.226 176.300 -0.220 0.000 1.119 22 R CA 1.263 57.219 56.100 -0.240 0.000 0.970 22 R CB -0.442 29.735 30.300 -0.205 0.000 0.864 22 R HN 0.257 nan 8.270 nan 0.000 0.440 23 L N -0.446 120.633 121.223 -0.241 0.000 2.027 23 L HA -0.121 4.219 4.340 0.000 0.000 0.206 23 L C 2.478 179.244 176.870 -0.174 0.000 1.074 23 L CA 1.685 56.408 54.840 -0.195 0.000 0.745 23 L CB -0.718 41.230 42.059 -0.185 0.000 0.898 23 L HN 0.299 nan 8.230 nan 0.000 0.433 24 S N -0.095 115.468 115.700 -0.229 0.000 2.370 24 S HA -0.240 4.230 4.470 0.000 0.000 0.226 24 S C 1.819 176.341 174.600 -0.130 0.000 1.033 24 S CA 1.708 59.806 58.200 -0.169 0.000 1.011 24 S CB -0.156 62.896 63.200 -0.247 0.000 0.852 24 S HN 0.433 nan 8.310 nan 0.000 0.457 25 E N 0.572 120.676 120.200 -0.160 0.000 2.153 25 E HA -0.052 4.298 4.350 0.000 0.000 0.194 25 E C 1.949 178.501 176.600 -0.080 0.000 0.988 25 E CA 1.017 57.355 56.400 -0.103 0.000 0.811 25 E CB -0.227 29.411 29.700 -0.102 0.000 0.746 25 E HN 0.615 nan 8.360 nan 0.000 0.466 26 A N 0.084 122.849 122.820 -0.093 0.000 2.259 26 A HA 0.271 4.591 4.320 0.000 0.000 0.208 26 A C 1.612 179.160 177.584 -0.059 0.000 1.201 26 A CA 0.727 52.720 52.037 -0.074 0.000 0.824 26 A CB -0.380 18.567 19.000 -0.089 0.000 0.838 26 A HN 0.324 nan 8.150 nan 0.000 0.485 27 G N -0.872 107.894 108.800 -0.057 0.000 2.141 27 G HA2 -0.215 3.745 3.960 0.000 0.000 0.242 27 G HA3 -0.215 3.745 3.960 0.000 0.000 0.242 27 G C 0.090 174.967 174.900 -0.038 0.000 0.982 27 G CA 0.204 45.281 45.100 -0.039 0.000 0.662 27 G HN 0.504 nan 8.290 nan 0.000 0.527 28 I N 2.539 123.076 120.570 -0.055 0.000 2.269 28 I HA 0.277 4.447 4.170 0.000 0.000 0.293 28 I C 1.594 177.686 176.117 -0.041 0.000 1.106 28 I CA 0.490 61.762 61.300 -0.045 0.000 1.248 28 I CB 0.883 38.842 38.000 -0.068 0.000 1.444 28 I HN 0.245 nan 8.210 nan 0.000 0.497 29 T N -0.937 113.606 114.554 -0.018 0.000 3.054 29 T HA 0.056 4.406 4.350 0.000 0.000 0.255 29 T C 0.640 175.343 174.700 0.005 0.000 1.035 29 T CA -0.264 61.835 62.100 -0.003 0.000 0.941 29 T CB -0.037 68.835 68.868 0.006 0.000 1.026 29 T HN 0.320 nan 8.240 nan 0.000 0.533 30 D N 1.972 122.373 120.400 0.001 0.000 2.551 30 D HA 0.307 4.947 4.640 0.000 0.000 0.223 30 D C -0.416 175.884 176.300 -0.001 0.000 1.144 30 D CA -0.317 53.685 54.000 0.004 0.000 1.025 30 D CB -0.619 40.187 40.800 0.009 0.000 1.085 30 D HN 0.463 nan 8.370 nan 0.000 0.506 31 L N 2.043 123.264 121.223 -0.004 0.000 2.333 31 L HA 0.582 4.922 4.340 0.000 0.000 0.269 31 L C -0.677 176.170 176.870 -0.038 0.000 1.010 31 L CA -1.335 53.496 54.840 -0.015 0.000 0.818 31 L CB 2.023 44.086 42.059 0.007 0.000 1.306 31 L HN 0.101 nan 8.230 nan 0.000 0.430 32 L N 3.146 124.328 121.223 -0.069 0.000 2.491 32 L HA 0.541 4.882 4.340 0.000 0.000 0.267 32 L C -1.130 175.656 176.870 -0.139 0.000 0.971 32 L CA 0.034 54.794 54.840 -0.134 0.000 0.857 32 L CB 1.457 43.385 42.059 -0.218 0.000 1.226 32 L HN 0.375 nan 8.230 nan 0.000 0.408 33 I N 6.089 126.585 120.570 -0.122 0.000 2.312 33 I HA 0.344 4.514 4.170 0.000 0.000 0.290 33 I C -0.597 175.430 176.117 -0.150 0.000 1.008 33 I CA -0.354 60.880 61.300 -0.109 0.000 1.226 33 I CB 1.095 39.054 38.000 -0.069 0.000 1.371 33 I HN 0.449 nan 8.210 nan 0.000 0.468 34 L N 6.443 127.570 121.223 -0.159 0.000 2.276 34 L HA 0.447 4.787 4.340 0.000 0.000 0.286 34 L C -0.208 176.570 176.870 -0.153 0.000 1.024 34 L CA -0.460 54.278 54.840 -0.169 0.000 0.826 34 L CB 1.179 43.132 42.059 -0.177 0.000 1.211 34 L HN 0.515 nan 8.230 nan 0.000 0.422 35 E N 2.333 122.433 120.200 -0.167 0.000 2.171 35 E HA 0.510 4.861 4.350 0.000 0.000 0.271 35 E C 0.330 176.763 176.600 -0.278 0.000 0.916 35 E CA -0.292 55.982 56.400 -0.210 0.000 0.774 35 E CB 2.078 31.662 29.700 -0.193 0.000 1.128 35 E HN 0.542 nan 8.360 nan 0.000 0.403 36 A N 3.489 126.056 122.820 -0.421 0.000 1.902 36 A HA -0.019 4.301 4.320 0.000 0.000 0.217 36 A C 1.322 178.529 177.584 -0.629 0.000 1.181 36 A CA 1.814 53.454 52.037 -0.662 0.000 0.623 36 A CB -1.077 17.143 19.000 -1.299 0.000 0.818 36 A HN 0.741 nan 8.150 nan 0.000 0.443 37 T N -1.917 112.295 114.554 -0.571 0.000 2.814 37 T HA 0.329 4.680 4.350 0.000 0.000 0.284 37 T C 0.459 175.020 174.700 -0.230 0.000 0.998 37 T CA 0.246 62.126 62.100 -0.367 0.000 0.935 37 T CB 0.678 69.284 68.868 -0.437 0.000 1.167 37 T HN 0.345 nan 8.240 nan 0.000 0.545 38 D N -0.847 119.511 120.400 -0.070 0.000 2.328 38 D HA 0.032 4.672 4.640 0.000 0.000 0.226 38 D C 0.674 177.042 176.300 0.113 0.000 1.066 38 D CA -0.008 54.018 54.000 0.043 0.000 0.861 38 D CB -0.531 40.342 40.800 0.121 0.000 0.912 38 D HN 0.835 nan 8.370 nan 0.000 0.521 39 H N -1.372 117.717 119.070 0.031 0.000 2.966 39 H HA 0.466 5.022 4.556 0.000 0.000 0.330 39 H C -0.178 175.169 175.328 0.031 0.000 1.292 39 H CA -1.193 54.907 56.048 0.088 0.000 1.127 39 H CB 0.742 30.615 29.762 0.184 0.000 1.863 39 H HN 0.001 nan 8.280 nan 0.000 0.543 40 I N -3.027 117.586 120.570 0.071 0.000 3.062 40 I HA 0.692 4.862 4.170 0.000 0.000 0.316 40 I C 1.018 177.175 176.117 0.065 0.000 1.041 40 I CA -0.203 61.041 61.300 -0.093 0.000 1.069 40 I CB 1.628 39.459 38.000 -0.281 0.000 1.300 40 I HN 0.913 nan 8.210 nan 0.000 0.518 41 G N 0.650 109.467 108.800 0.028 0.000 2.284 41 G HA2 -0.032 3.928 3.960 0.000 0.000 0.216 41 G HA3 -0.032 3.928 3.960 0.000 0.000 0.216 41 G C 0.985 176.006 174.900 0.201 0.000 1.009 41 G CA 0.193 45.378 45.100 0.142 0.000 0.625 41 G HN 2.036 nan 8.290 nan 0.000 0.501 42 G N 0.621 109.568 108.800 0.245 0.000 2.665 42 G HA2 -0.419 3.541 3.960 0.000 0.000 0.326 42 G HA3 -0.419 3.541 3.960 0.000 0.000 0.326 42 G C 0.978 176.052 174.900 0.290 0.000 1.231 42 G CA 1.570 46.887 45.100 0.362 0.000 0.992 42 G HN 1.207 nan 8.290 nan 0.000 0.549 43 R N 0.314 120.915 120.500 0.167 0.000 2.357 43 R HA 0.208 4.548 4.340 0.000 0.000 0.202 43 R C 0.908 177.229 176.300 0.035 0.000 1.047 43 R CA 0.542 56.592 56.100 -0.083 0.000 1.034 43 R CB -0.141 30.012 30.300 -0.246 0.000 0.875 43 R HN 0.424 nan 8.270 nan 0.000 0.473 44 M N 0.316 119.995 119.600 0.131 0.000 2.055 44 M HA 0.181 4.661 4.480 0.000 0.000 0.346 44 M C -1.037 175.454 176.300 0.320 0.000 1.074 44 M CA -0.306 55.063 55.300 0.114 0.000 1.009 44 M CB 1.321 33.903 32.600 -0.030 0.000 1.423 44 M HN -0.070 nan 8.290 nan 0.000 0.410 45 H N 2.904 122.109 119.070 0.225 0.000 3.099 45 H HA 0.390 4.946 4.556 0.000 0.000 0.342 45 H C -1.485 173.939 175.328 0.161 0.000 1.054 45 H CA -0.981 55.189 56.048 0.203 0.000 1.328 45 H CB 1.422 31.331 29.762 0.245 0.000 1.876 45 H HN 0.600 nan 8.280 nan 0.000 0.495 46 K N 2.443 122.613 120.400 -0.384 0.000 2.132 46 K HA 0.735 5.055 4.320 0.000 0.000 0.241 46 K C -0.785 175.574 176.600 -0.402 0.000 1.000 46 K CA -0.854 55.276 56.287 -0.263 0.000 0.911 46 K CB 2.210 34.613 32.500 -0.162 0.000 1.093 46 K HN 0.431 nan 8.250 nan 0.000 0.460 47 T N -0.359 114.058 114.554 -0.229 0.000 2.853 47 T HA 0.161 4.511 4.350 0.000 0.000 0.311 47 T C -1.640 172.973 174.700 -0.143 0.000 1.307 47 T CA -0.890 61.100 62.100 -0.185 0.000 1.019 47 T CB 1.364 70.163 68.868 -0.116 0.000 1.264 47 T HN 0.710 nan 8.240 nan 0.000 0.497 48 N N 2.409 121.050 118.700 -0.098 0.000 2.458 48 N HA 0.301 5.041 4.740 0.000 0.000 0.270 48 N C -1.504 173.994 175.510 -0.021 0.000 1.102 48 N CA 0.019 53.020 53.050 -0.082 0.000 0.967 48 N CB 0.422 38.866 38.487 -0.071 0.000 1.078 48 N HN 0.474 nan 8.380 nan 0.000 0.471 49 F N 3.512 123.317 119.950 -0.242 0.000 2.496 49 F HA 0.459 4.986 4.527 0.000 0.000 0.341 49 F C 0.372 176.059 175.800 -0.188 0.000 1.134 49 F CA -0.698 57.163 58.000 -0.232 0.000 0.968 49 F CB 0.673 39.455 39.000 -0.364 0.000 1.205 49 F HN 0.642 nan 8.300 nan 0.000 0.436 50 A N 4.002 126.440 122.820 -0.637 0.000 2.745 50 A HA 0.131 4.451 4.320 0.000 0.000 0.296 50 A C 1.663 179.054 177.584 -0.322 0.000 1.500 50 A CA 1.516 53.197 52.037 -0.593 0.000 0.766 50 A CB -2.111 16.341 19.000 -0.913 0.000 1.030 50 A HN 2.666 nan 8.150 nan 0.000 0.489 51 G N -2.324 106.346 108.800 -0.216 0.000 2.176 51 G HA2 -0.103 3.857 3.960 0.000 0.000 0.253 51 G HA3 -0.103 3.857 3.960 0.000 0.000 0.253 51 G C 0.314 175.134 174.900 -0.134 0.000 0.979 51 G CA 0.635 45.647 45.100 -0.147 0.000 0.641 51 G HN 2.507 nan 8.290 nan 0.000 0.530 52 I N -3.190 117.275 120.570 -0.175 0.000 2.828 52 I HA 0.708 4.878 4.170 0.000 0.000 0.302 52 I C -0.860 175.133 176.117 -0.207 0.000 1.101 52 I CA -1.576 59.613 61.300 -0.185 0.000 1.031 52 I CB 1.810 39.635 38.000 -0.291 0.000 1.231 52 I HN -0.155 nan 8.210 nan 0.000 0.427 53 N N 3.627 122.228 118.700 -0.167 0.000 2.488 53 N HA 0.540 5.280 4.740 0.000 0.000 0.274 53 N C -0.461 174.908 175.510 -0.235 0.000 1.111 53 N CA -0.237 52.715 53.050 -0.164 0.000 0.974 53 N CB 1.884 40.313 38.487 -0.097 0.000 1.089 53 N HN 0.619 nan 8.380 nan 0.000 0.465 54 V N -0.919 118.811 119.914 -0.307 0.000 3.074 54 V HA 0.583 4.704 4.120 0.000 0.000 0.314 54 V C -0.181 175.807 176.094 -0.177 0.000 1.117 54 V CA -0.982 61.094 62.300 -0.374 0.000 1.014 54 V CB 2.328 33.562 31.823 -0.981 0.000 1.057 54 V HN 0.322 nan 8.190 nan 0.000 0.438 55 E N 1.748 121.958 120.200 0.016 0.000 2.194 55 E HA 0.411 4.761 4.350 0.000 0.000 0.284 55 E C 0.540 177.323 176.600 0.304 0.000 1.035 55 E CA -0.199 56.288 56.400 0.145 0.000 0.836 55 E CB 1.870 31.671 29.700 0.169 0.000 1.070 55 E HN 0.718 nan 8.360 nan 0.000 0.401 56 L N 1.425 122.841 121.223 0.322 0.000 2.240 56 L HA 0.015 4.355 4.340 0.000 0.000 0.211 56 L C 1.446 178.772 176.870 0.761 0.000 1.106 56 L CA 1.050 56.194 54.840 0.506 0.000 0.793 56 L CB -0.010 42.300 42.059 0.418 0.000 0.927 56 L HN 0.496 nan 8.230 nan 0.000 0.446 57 G N -0.936 108.226 108.800 0.602 0.000 3.410 57 G HA2 0.535 4.495 3.960 0.000 0.000 0.189 57 G HA3 0.535 4.495 3.960 0.000 0.000 0.189 57 G C -0.330 174.705 174.900 0.225 0.000 1.404 57 G CA 0.175 45.461 45.100 0.309 0.000 0.898 57 G HN 0.176 nan 8.290 nan 0.000 0.650 58 A N -0.663 122.229 122.820 0.119 0.000 2.561 58 A HA 0.335 4.655 4.320 0.000 0.000 0.234 58 A C 0.630 178.428 177.584 0.355 0.000 1.055 58 A CA 1.038 53.189 52.037 0.190 0.000 0.756 58 A CB 0.001 19.035 19.000 0.057 0.000 0.986 58 A HN 0.726 nan 8.150 nan 0.000 0.505 59 N N -0.320 118.597 118.700 0.363 0.000 2.149 59 N HA 0.125 4.865 4.740 0.000 0.000 0.229 59 N C -0.591 174.737 175.510 -0.303 0.000 1.284 59 N CA -0.290 52.714 53.050 -0.077 0.000 0.864 59 N CB 0.345 38.529 38.487 -0.505 0.000 1.169 59 N HN 0.765 nan 8.380 nan 0.000 0.478 60 W N 1.548 122.916 121.300 0.113 0.000 2.706 60 W HA 0.529 5.189 4.660 0.000 0.000 0.346 60 W C -0.672 175.971 176.519 0.206 0.000 1.071 60 W CA -0.572 56.841 57.345 0.112 0.000 1.206 60 W CB 1.394 30.989 29.460 0.225 0.000 1.413 60 W HN -0.407 nan 8.180 nan 0.000 0.542 61 V N 2.684 122.844 119.914 0.410 0.000 2.348 61 V HA 0.112 4.232 4.120 0.000 0.000 0.270 61 V C 0.043 176.360 176.094 0.371 0.000 1.037 61 V CA -0.352 62.189 62.300 0.402 0.000 0.872 61 V CB 0.678 32.733 31.823 0.387 0.000 1.002 61 V HN 0.367 nan 8.190 nan 0.000 0.464 62 E N 3.555 123.948 120.200 0.322 0.000 2.175 62 E HA 0.608 4.958 4.350 0.000 0.000 0.278 62 E C 0.477 177.054 176.600 -0.038 0.000 0.969 62 E CA -0.266 56.262 56.400 0.214 0.000 0.796 62 E CB 1.855 31.661 29.700 0.178 0.000 1.104 62 E HN 0.940 nan 8.360 nan 0.000 0.395 63 G N 1.502 110.346 108.800 0.073 0.000 2.980 63 G HA2 -0.101 3.859 3.960 0.000 0.000 0.255 63 G HA3 -0.101 3.859 3.960 0.000 0.000 0.255 63 G C -0.659 174.207 174.900 -0.057 0.000 1.020 63 G CA -0.577 44.513 45.100 -0.018 0.000 1.230 63 G HN 0.333 nan 8.290 nan 0.000 0.580 64 V N 1.981 121.880 119.914 -0.025 0.000 3.007 64 V HA 0.741 4.861 4.120 0.000 0.000 0.311 64 V C 0.691 176.730 176.094 -0.091 0.000 1.120 64 V CA -0.388 61.775 62.300 -0.229 0.000 0.980 64 V CB 2.015 33.489 31.823 -0.581 0.000 1.033 64 V HN 0.850 nan 8.190 nan 0.000 0.429 65 N N 0.807 119.426 118.700 -0.135 0.000 2.829 65 N HA -0.132 4.608 4.740 0.000 0.000 0.250 65 N C 0.233 175.754 175.510 0.018 0.000 1.090 65 N CA 1.204 54.234 53.050 -0.033 0.000 0.781 65 N CB -0.976 37.519 38.487 0.012 0.000 1.124 65 N HN 1.065 nan 8.380 nan 0.000 0.559 66 G N -0.772 108.051 108.800 0.037 0.000 2.736 66 G HA2 0.566 4.526 3.960 0.000 0.000 0.229 66 G HA3 0.566 4.526 3.960 0.000 0.000 0.229 66 G C 1.130 176.061 174.900 0.051 0.000 1.380 66 G CA 0.140 45.270 45.100 0.050 0.000 1.040 66 G HN 0.129 nan 8.290 nan 0.000 0.568 67 G N -1.091 107.733 108.800 0.040 0.000 2.443 67 G HA2 0.060 4.020 3.960 0.000 0.000 0.219 67 G HA3 0.060 4.020 3.960 0.000 0.000 0.219 67 G C 0.785 175.722 174.900 0.061 0.000 1.131 67 G CA 0.668 45.789 45.100 0.035 0.000 0.775 67 G HN 0.409 nan 8.290 nan 0.000 0.547 68 K N -0.838 119.629 120.400 0.111 0.000 2.340 68 K HA 0.512 4.832 4.320 0.000 0.000 0.244 68 K C -1.176 175.571 176.600 0.245 0.000 0.973 68 K CA -1.098 55.297 56.287 0.179 0.000 0.828 68 K CB 2.161 34.790 32.500 0.216 0.000 1.226 68 K HN 0.042 nan 8.250 nan 0.000 0.437 69 M N 2.882 122.569 119.600 0.145 0.000 2.120 69 M HA 0.134 4.614 4.480 0.000 0.000 0.354 69 M C -0.317 175.830 176.300 -0.256 0.000 1.287 69 M CA -0.294 55.014 55.300 0.014 0.000 1.103 69 M CB 0.309 32.919 32.600 0.017 0.000 1.623 69 M HN 0.376 nan 8.290 nan 0.000 0.471 70 N N 7.104 125.437 118.700 -0.613 0.000 2.440 70 N HA 0.068 4.808 4.740 0.000 0.000 0.265 70 N C -1.956 173.214 175.510 -0.567 0.000 1.239 70 N CA -1.087 51.197 53.050 -1.276 0.000 0.909 70 N CB 0.950 38.857 38.487 -0.968 0.000 1.066 70 N HN 0.482 nan 8.380 nan 0.000 0.474 71 P HA -0.114 nan 4.420 nan 0.000 0.225 71 P C 1.334 178.437 177.300 -0.328 0.000 1.148 71 P CA 0.660 63.583 63.100 -0.294 0.000 0.779 71 P CB 0.403 31.982 31.700 -0.200 0.000 0.780 72 I N -1.738 118.656 120.570 -0.294 0.000 2.716 72 I HA -0.094 4.076 4.170 0.000 0.000 0.259 72 I C 2.445 178.544 176.117 -0.029 0.000 1.172 72 I CA 0.407 61.607 61.300 -0.166 0.000 1.478 72 I CB -1.532 36.467 38.000 -0.001 0.000 1.104 72 I HN 0.109 nan 8.210 nan 0.000 0.439 73 W N 3.385 124.543 121.300 -0.237 0.000 2.335 73 W HA -0.190 4.470 4.660 0.000 0.000 0.311 73 W C -0.777 175.628 176.519 -0.189 0.000 1.213 73 W CA 1.574 58.795 57.345 -0.207 0.000 1.274 73 W CB -1.234 28.084 29.460 -0.236 0.000 1.148 73 W HN 0.074 nan 8.180 nan 0.000 0.498 74 P HA -0.175 nan 4.420 nan 0.000 0.217 74 P C 1.612 178.685 177.300 -0.379 0.000 1.150 74 P CA 2.074 64.955 63.100 -0.365 0.000 0.832 74 P CB -0.294 31.297 31.700 -0.182 0.000 0.787 75 I N -1.678 118.714 120.570 -0.297 0.000 2.315 75 I HA -0.176 3.994 4.170 0.000 0.000 0.248 75 I C 2.154 178.065 176.117 -0.343 0.000 1.117 75 I CA 1.206 62.316 61.300 -0.316 0.000 1.404 75 I CB -0.717 37.155 38.000 -0.213 0.000 1.071 75 I HN -0.163 nan 8.210 nan 0.000 0.419 76 V N 0.949 120.663 119.914 -0.333 0.000 2.283 76 V HA -0.223 3.897 4.120 0.000 0.000 0.243 76 V C 2.084 177.859 176.094 -0.531 0.000 1.039 76 V CA 2.185 64.287 62.300 -0.330 0.000 1.016 76 V CB -0.661 31.017 31.823 -0.242 0.000 0.650 76 V HN 0.418 nan 8.190 nan 0.000 0.449 77 N N -1.105 117.043 118.700 -0.919 0.000 2.446 77 N HA -0.034 4.706 4.740 0.000 0.000 0.179 77 N C 1.583 176.725 175.510 -0.614 0.000 1.054 77 N CA 1.150 53.596 53.050 -1.006 0.000 0.905 77 N CB 0.365 37.741 38.487 -1.853 0.000 0.973 77 N HN 0.377 nan 8.380 nan 0.000 0.448 78 S N -2.514 112.885 115.700 -0.502 0.000 3.186 78 S HA 0.100 4.570 4.470 0.000 0.000 0.253 78 S C 1.537 175.969 174.600 -0.280 0.000 1.071 78 S CA 0.087 58.086 58.200 -0.335 0.000 0.796 78 S CB -0.070 62.959 63.200 -0.286 0.000 0.818 78 S HN 0.211 nan 8.310 nan 0.000 0.498 79 T N 3.106 117.471 114.554 -0.316 0.000 2.777 79 T HA 0.120 4.470 4.350 0.000 0.000 0.266 79 T C 1.504 176.018 174.700 -0.309 0.000 1.040 79 T CA 1.100 63.007 62.100 -0.322 0.000 1.141 79 T CB -0.242 68.340 68.868 -0.478 0.000 0.868 79 T HN 0.186 nan 8.240 nan 0.000 0.444 80 L N -0.215 120.816 121.223 -0.320 0.000 2.556 80 L HA 0.281 4.621 4.340 0.000 0.000 0.226 80 L C 0.429 177.189 176.870 -0.182 0.000 1.089 80 L CA 0.007 54.708 54.840 -0.231 0.000 0.864 80 L CB -0.129 41.809 42.059 -0.202 0.000 1.067 80 L HN 0.151 nan 8.230 nan 0.000 0.477 81 K N 1.506 121.772 120.400 -0.222 0.000 3.257 81 K HA -0.167 4.153 4.320 0.000 0.000 0.270 81 K C -0.409 176.092 176.600 -0.164 0.000 0.984 81 K CA 0.313 56.482 56.287 -0.197 0.000 0.739 81 K CB -1.869 30.543 32.500 -0.146 0.000 1.351 81 K HN 0.304 nan 8.250 nan 0.000 0.463 82 L N 1.028 122.145 121.223 -0.177 0.000 2.410 82 L HA 0.169 4.509 4.340 0.000 0.000 0.273 82 L C 1.188 177.972 176.870 -0.143 0.000 1.152 82 L CA -0.282 54.482 54.840 -0.126 0.000 0.855 82 L CB 0.506 42.500 42.059 -0.108 0.000 1.129 82 L HN 0.242 nan 8.230 nan 0.000 0.463 83 R N 3.554 123.990 120.500 -0.106 0.000 2.522 83 R HA 0.077 4.417 4.340 0.000 0.000 0.284 83 R C -0.593 175.603 176.300 -0.174 0.000 1.032 83 R CA 0.157 56.167 56.100 -0.150 0.000 1.049 83 R CB 0.270 30.532 30.300 -0.062 0.000 0.956 83 R HN 0.899 nan 8.270 nan 0.000 0.422 84 N N 2.125 120.611 118.700 -0.357 0.000 2.823 84 N HA 0.386 5.126 4.740 0.000 0.000 0.251 84 N C -1.781 173.437 175.510 -0.486 0.000 1.392 84 N CA -0.800 52.146 53.050 -0.173 0.000 0.864 84 N CB 0.996 39.537 38.487 0.090 0.000 1.481 84 N HN 0.296 nan 8.380 nan 0.000 0.508 85 F N -0.927 119.213 119.950 0.317 0.000 2.581 85 F HA 0.503 5.030 4.527 0.000 0.000 0.311 85 F C 0.414 176.291 175.800 0.129 0.000 1.113 85 F CA -0.881 57.256 58.000 0.228 0.000 0.935 85 F CB 2.259 41.315 39.000 0.093 0.000 1.232 85 F HN 0.427 nan 8.300 nan 0.000 0.445 86 R N 1.436 121.967 120.500 0.051 0.000 2.489 86 R HA 0.338 4.678 4.340 0.000 0.000 0.287 86 R C -0.523 175.721 176.300 -0.093 0.000 1.053 86 R CA 0.055 55.845 56.100 -0.517 0.000 1.036 86 R CB 0.551 30.544 30.300 -0.512 0.000 0.966 86 R HN 0.707 nan 8.270 nan 0.000 0.432 87 S N 2.925 118.612 115.700 -0.022 0.000 2.523 87 S HA 0.031 4.501 4.470 0.000 0.000 0.275 87 S C -0.500 173.965 174.600 -0.225 0.000 1.281 87 S CA -0.463 57.750 58.200 0.021 0.000 1.050 87 S CB 1.085 64.350 63.200 0.109 0.000 0.937 87 S HN 0.525 nan 8.310 nan 0.000 0.492 88 D N 1.508 121.811 120.400 -0.160 0.000 2.414 88 D HA 0.286 4.926 4.640 0.000 0.000 0.232 88 D C -0.686 175.537 176.300 -0.129 0.000 1.070 88 D CA -0.659 53.287 54.000 -0.089 0.000 0.839 88 D CB 0.361 41.222 40.800 0.101 0.000 1.079 88 D HN 0.411 nan 8.370 nan 0.000 0.521 89 F N 1.405 121.415 119.950 0.101 0.000 2.641 89 F HA 0.157 4.684 4.527 0.000 0.000 0.302 89 F C 1.555 177.358 175.800 0.005 0.000 1.098 89 F CA -0.504 57.521 58.000 0.043 0.000 1.318 89 F CB 0.578 39.538 39.000 -0.068 0.000 1.035 89 F HN 0.234 nan 8.300 nan 0.000 0.551 90 D N -0.485 119.975 120.400 0.100 0.000 2.350 90 D HA -0.161 4.479 4.640 0.000 0.000 0.216 90 D C 0.856 176.950 176.300 -0.343 0.000 0.968 90 D CA 1.326 55.222 54.000 -0.172 0.000 0.894 90 D CB -0.153 40.424 40.800 -0.372 0.000 0.909 90 D HN 0.367 nan 8.370 nan 0.000 0.520 91 Y N -0.114 120.229 120.300 0.072 0.000 2.607 91 Y HA 0.284 4.834 4.550 0.000 0.000 0.266 91 Y C 1.838 177.772 175.900 0.058 0.000 1.178 91 Y CA -0.316 57.817 58.100 0.056 0.000 1.226 91 Y CB -0.181 38.316 38.460 0.061 0.000 1.144 91 Y HN -0.141 nan 8.280 nan 0.000 0.528 92 L N -0.133 121.168 121.223 0.131 0.000 2.079 92 L HA -0.277 4.063 4.340 0.000 0.000 0.210 92 L C 2.544 179.437 176.870 0.038 0.000 1.081 92 L CA 1.393 56.271 54.840 0.063 0.000 0.752 92 L CB -0.473 41.508 42.059 -0.130 0.000 0.896 92 L HN 0.404 nan 8.230 nan 0.000 0.433 93 A N -0.850 121.971 122.820 0.002 0.000 2.076 93 A HA -0.232 4.088 4.320 0.000 0.000 0.220 93 A C 2.059 179.663 177.584 0.034 0.000 1.160 93 A CA 1.417 53.448 52.037 -0.010 0.000 0.653 93 A CB -0.347 18.631 19.000 -0.037 0.000 0.801 93 A HN 0.550 nan 8.150 nan 0.000 0.455 94 Q N -0.738 119.106 119.800 0.074 0.000 2.360 94 Q HA 0.113 4.453 4.340 0.000 0.000 0.202 94 Q C -0.184 175.838 176.000 0.037 0.000 0.915 94 Q CA 0.005 55.847 55.803 0.065 0.000 0.943 94 Q CB 0.267 29.070 28.738 0.109 0.000 1.064 94 Q HN 0.567 nan 8.270 nan 0.000 0.511 95 N N 0.298 119.044 118.700 0.076 0.000 2.571 95 N HA 0.143 4.883 4.740 0.000 0.000 0.298 95 N C -1.299 174.308 175.510 0.162 0.000 1.671 95 N CA 0.128 53.244 53.050 0.110 0.000 0.900 95 N CB 1.855 40.510 38.487 0.279 0.000 1.365 95 N HN -0.104 nan 8.380 nan 0.000 0.493 96 V N 2.002 121.952 119.914 0.060 0.000 2.347 96 V HA 0.335 4.455 4.120 0.000 0.000 0.280 96 V C -0.425 175.771 176.094 0.171 0.000 1.021 96 V CA -0.593 61.822 62.300 0.191 0.000 0.847 96 V CB 0.225 32.129 31.823 0.135 0.000 0.990 96 V HN 0.132 nan 8.190 nan 0.000 0.444 97 Y N 3.221 123.688 120.300 0.277 0.000 2.299 97 Y HA 0.381 4.931 4.550 0.000 0.000 0.326 97 Y C 0.940 176.968 175.900 0.213 0.000 1.164 97 Y CA -0.533 57.682 58.100 0.192 0.000 1.234 97 Y CB 0.838 39.380 38.460 0.138 0.000 1.219 97 Y HN 0.485 nan 8.280 nan 0.000 0.497 98 K N 1.667 122.122 120.400 0.092 0.000 2.237 98 K HA -0.001 4.319 4.320 0.000 0.000 0.270 98 K C 1.059 177.733 176.600 0.124 0.000 1.015 98 K CA -0.300 55.961 56.287 -0.043 0.000 0.949 98 K CB 0.805 33.113 32.500 -0.320 0.000 0.976 98 K HN 0.790 nan 8.250 nan 0.000 0.472 99 E N 1.695 121.919 120.200 0.040 0.000 2.114 99 E HA -0.251 4.099 4.350 0.000 0.000 0.199 99 E C -0.011 176.747 176.600 0.263 0.000 1.008 99 E CA 1.457 57.903 56.400 0.076 0.000 0.810 99 E CB 0.230 29.946 29.700 0.027 0.000 0.739 99 E HN 0.442 nan 8.360 nan 0.000 0.456 100 D N -0.453 120.021 120.400 0.122 0.000 3.035 100 D HA 0.223 4.863 4.640 0.000 0.000 0.290 100 D C -0.560 175.764 176.300 0.040 0.000 1.360 100 D CA 0.540 54.591 54.000 0.085 0.000 0.862 100 D CB 0.500 41.336 40.800 0.060 0.000 1.078 100 D HN 0.311 nan 8.370 nan 0.000 0.487 101 G N 0.201 109.037 108.800 0.060 0.000 3.039 101 G HA2 0.308 4.268 3.960 0.000 0.000 0.686 101 G HA3 0.308 4.268 3.960 0.000 0.000 0.686 101 G C 0.263 175.147 174.900 -0.027 0.000 1.066 101 G CA -0.540 44.570 45.100 0.017 0.000 0.774 101 G HN 0.623 nan 8.290 nan 0.000 0.591 102 G N -0.765 108.034 108.800 -0.001 0.000 2.758 102 G HA2 0.415 4.375 3.960 0.000 0.000 0.686 102 G HA3 0.415 4.375 3.960 0.000 0.000 0.686 102 G C 0.442 175.213 174.900 -0.216 0.000 1.389 102 G CA 0.302 45.355 45.100 -0.078 0.000 0.845 102 G HN 2.521 nan 8.290 nan 0.000 0.572 103 V N -0.944 118.768 119.914 -0.336 0.000 2.863 103 V HA 0.775 4.895 4.120 0.000 0.000 0.307 103 V C 0.685 176.652 176.094 -0.212 0.000 1.061 103 V CA -1.283 60.781 62.300 -0.393 0.000 1.024 103 V CB 1.121 32.660 31.823 -0.472 0.000 1.049 103 V HN 0.901 nan 8.190 nan 0.000 0.471 104 Y N 0.822 121.067 120.300 -0.092 0.000 2.299 104 Y HA 0.281 4.831 4.550 0.000 0.000 0.335 104 Y C 0.929 176.839 175.900 0.017 0.000 1.287 104 Y CA 0.643 58.749 58.100 0.010 0.000 1.424 104 Y CB 0.414 38.939 38.460 0.109 0.000 1.326 104 Y HN 0.975 nan 8.280 nan 0.000 0.567 105 D N 0.960 121.508 120.400 0.245 0.000 2.458 105 D HA -0.056 4.584 4.640 0.000 0.000 0.243 105 D C 1.079 177.490 176.300 0.184 0.000 1.146 105 D CA 0.157 54.257 54.000 0.167 0.000 0.877 105 D CB 0.704 41.590 40.800 0.144 0.000 1.176 105 D HN 0.687 nan 8.370 nan 0.000 0.461 106 E N 2.496 122.757 120.200 0.101 0.000 2.085 106 E HA -0.278 4.072 4.350 0.000 0.000 0.194 106 E C 0.752 177.382 176.600 0.049 0.000 0.994 106 E CA 1.476 57.915 56.400 0.065 0.000 0.801 106 E CB 0.139 29.867 29.700 0.047 0.000 0.743 106 E HN 0.616 nan 8.360 nan 0.000 0.453 107 D N -0.479 119.962 120.400 0.070 0.000 2.178 107 D HA -0.155 4.485 4.640 0.000 0.000 0.202 107 D C 1.695 178.040 176.300 0.075 0.000 0.974 107 D CA 0.720 54.753 54.000 0.055 0.000 0.841 107 D CB -0.285 40.548 40.800 0.055 0.000 0.953 107 D HN 0.306 nan 8.370 nan 0.000 0.478 108 Y N 2.304 122.610 120.300 0.010 0.000 2.114 108 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 108 Y C 2.208 178.091 175.900 -0.029 0.000 1.143 108 Y CA 0.969 59.071 58.100 0.003 0.000 1.135 108 Y CB -0.614 37.868 38.460 0.038 0.000 0.980 108 Y HN -0.233 nan 8.280 nan 0.000 0.499 109 V N 0.598 120.362 119.914 -0.251 0.000 2.295 109 V HA -0.316 3.804 4.120 0.000 0.000 0.246 109 V C 2.381 178.313 176.094 -0.271 0.000 1.049 109 V CA 2.186 64.263 62.300 -0.371 0.000 1.024 109 V CB -0.998 30.721 31.823 -0.174 0.000 0.648 109 V HN 0.350 nan 8.190 nan 0.000 0.447 110 Q N 0.518 120.229 119.800 -0.148 0.000 2.152 110 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 110 Q C 2.138 178.060 176.000 -0.130 0.000 0.985 110 Q CA 1.857 57.590 55.803 -0.116 0.000 0.863 110 Q CB -0.319 28.378 28.738 -0.068 0.000 0.904 110 Q HN 0.606 nan 8.270 nan 0.000 0.422 111 K N -0.694 119.618 120.400 -0.146 0.000 2.097 111 K HA -0.085 4.235 4.320 0.000 0.000 0.205 111 K C 1.976 178.480 176.600 -0.161 0.000 1.050 111 K CA 1.034 57.247 56.287 -0.124 0.000 0.938 111 K CB 0.001 32.451 32.500 -0.083 0.000 0.718 111 K HN 0.090 nan 8.250 nan 0.000 0.442 112 R N 0.920 121.256 120.500 -0.273 0.000 2.115 112 R HA -0.022 4.318 4.340 0.000 0.000 0.230 112 R C 2.181 178.389 176.300 -0.153 0.000 1.111 112 R CA 1.052 57.008 56.100 -0.240 0.000 0.976 112 R CB -0.708 29.363 30.300 -0.382 0.000 0.870 112 R HN 0.298 nan 8.270 nan 0.000 0.445 113 I N 1.111 121.590 120.570 -0.153 0.000 2.315 113 I HA -0.189 3.981 4.170 0.000 0.000 0.248 113 I C 1.945 178.014 176.117 -0.080 0.000 1.117 113 I CA 1.080 62.316 61.300 -0.106 0.000 1.404 113 I CB -0.154 37.781 38.000 -0.109 0.000 1.071 113 I HN 0.042 nan 8.210 nan 0.000 0.419 114 E N 0.787 120.937 120.200 -0.083 0.000 2.106 114 E HA -0.121 4.229 4.350 0.000 0.000 0.192 114 E C 2.330 178.899 176.600 -0.051 0.000 0.984 114 E CA 1.023 57.386 56.400 -0.062 0.000 0.806 114 E CB -0.292 29.374 29.700 -0.057 0.000 0.750 114 E HN 0.487 nan 8.360 nan 0.000 0.458 115 L N 0.479 121.669 121.223 -0.055 0.000 2.093 115 L HA -0.110 4.230 4.340 0.000 0.000 0.208 115 L C 2.503 179.359 176.870 -0.023 0.000 1.085 115 L CA 1.095 55.911 54.840 -0.040 0.000 0.755 115 L CB -0.555 41.479 42.059 -0.041 0.000 0.904 115 L HN 0.048 nan 8.230 nan 0.000 0.435 116 A N -0.053 122.754 122.820 -0.021 0.000 1.902 116 A HA -0.225 4.095 4.320 0.000 0.000 0.217 116 A C 1.924 179.519 177.584 0.018 0.000 1.181 116 A CA 1.982 54.029 52.037 0.017 0.000 0.623 116 A CB -0.468 18.542 19.000 0.017 0.000 0.818 116 A HN 0.342 nan 8.150 nan 0.000 0.443 117 D N 0.023 120.412 120.400 -0.018 0.000 2.117 117 D HA -0.118 4.522 4.640 0.000 0.000 0.198 117 D C 2.507 178.801 176.300 -0.009 0.000 0.982 117 D CA 1.769 55.754 54.000 -0.026 0.000 0.828 117 D CB -0.406 40.366 40.800 -0.047 0.000 0.967 117 D HN 0.581 nan 8.370 nan 0.000 0.464 118 S N 0.093 115.784 115.700 -0.015 0.000 2.382 118 S HA -0.116 4.354 4.470 0.000 0.000 0.228 118 S C 2.223 176.820 174.600 -0.004 0.000 1.027 118 S CA 0.831 59.022 58.200 -0.015 0.000 0.991 118 S CB -0.665 62.520 63.200 -0.025 0.000 0.823 118 S HN 0.081 nan 8.310 nan 0.000 0.469 119 V N 2.302 122.221 119.914 0.008 0.000 2.358 119 V HA -0.151 3.970 4.120 0.000 0.000 0.246 119 V C 2.827 178.947 176.094 0.042 0.000 1.047 119 V CA 2.185 64.495 62.300 0.016 0.000 1.035 119 V CB -0.836 31.004 31.823 0.028 0.000 0.658 119 V HN 0.662 nan 8.190 nan 0.000 0.452 120 E N 0.226 120.474 120.200 0.079 0.000 2.077 120 E HA -0.262 4.088 4.350 0.000 0.000 0.193 120 E C 2.116 178.751 176.600 0.058 0.000 0.989 120 E CA 1.607 58.078 56.400 0.118 0.000 0.800 120 E CB -0.084 29.708 29.700 0.152 0.000 0.746 120 E HN 0.713 nan 8.360 nan 0.000 0.452 121 E N -0.146 120.070 120.200 0.026 0.000 2.110 121 E HA -0.184 4.166 4.350 0.000 0.000 0.193 121 E C 2.117 178.720 176.600 0.004 0.000 0.988 121 E CA 1.256 57.662 56.400 0.009 0.000 0.804 121 E CB -0.034 29.663 29.700 -0.005 0.000 0.745 121 E HN 0.374 nan 8.360 nan 0.000 0.458 122 M N -0.122 119.479 119.600 0.002 0.000 2.213 122 M HA -0.050 4.430 4.480 0.000 0.000 0.263 122 M C 2.421 178.720 176.300 -0.002 0.000 1.062 122 M CA 1.317 56.614 55.300 -0.005 0.000 1.105 122 M CB -0.970 31.622 32.600 -0.013 0.000 1.385 122 M HN 0.205 nan 8.290 nan 0.000 0.417 123 G N 0.239 109.043 108.800 0.007 0.000 2.443 123 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 123 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 123 G C 1.461 176.358 174.900 -0.005 0.000 1.131 123 G CA 0.420 45.519 45.100 -0.001 0.000 0.775 123 G HN 0.517 nan 8.290 nan 0.000 0.547 124 E N 0.351 120.554 120.200 0.005 0.000 2.106 124 E HA -0.072 4.278 4.350 0.000 0.000 0.192 124 E C 2.421 179.012 176.600 -0.016 0.000 0.984 124 E CA 0.783 57.181 56.400 -0.003 0.000 0.806 124 E CB -0.032 29.671 29.700 0.004 0.000 0.750 124 E HN 0.373 nan 8.360 nan 0.000 0.458 125 K N 0.439 120.831 120.400 -0.013 0.000 2.097 125 K HA -0.128 4.192 4.320 0.000 0.000 0.205 125 K C 2.179 178.767 176.600 -0.020 0.000 1.050 125 K CA 0.654 56.931 56.287 -0.017 0.000 0.938 125 K CB -0.086 32.406 32.500 -0.013 0.000 0.718 125 K HN 0.042 nan 8.250 nan 0.000 0.442 126 L N 0.845 122.057 121.223 -0.019 0.000 2.027 126 L HA -0.115 4.225 4.340 0.000 0.000 0.206 126 L C 2.258 179.110 176.870 -0.031 0.000 1.074 126 L CA 1.733 56.560 54.840 -0.021 0.000 0.745 126 L CB -0.884 41.163 42.059 -0.021 0.000 0.898 126 L HN -0.009 nan 8.230 nan 0.000 0.433 127 S N -0.507 115.169 115.700 -0.039 0.000 2.365 127 S HA -0.253 4.217 4.470 0.000 0.000 0.225 127 S C 2.142 176.708 174.600 -0.056 0.000 1.039 127 S CA 1.436 59.603 58.200 -0.056 0.000 1.033 127 S CB -0.617 62.546 63.200 -0.061 0.000 0.887 127 S HN 0.724 nan 8.310 nan 0.000 0.447 128 A N 0.343 123.135 122.820 -0.047 0.000 2.024 128 A HA -0.104 4.216 4.320 0.000 0.000 0.220 128 A C 2.296 179.853 177.584 -0.045 0.000 1.164 128 A CA 2.255 54.263 52.037 -0.049 0.000 0.643 128 A CB -1.174 17.802 19.000 -0.040 0.000 0.806 128 A HN 0.761 nan 8.150 nan 0.000 0.451 129 T N -2.338 112.195 114.554 -0.035 0.000 3.081 129 T HA 0.344 4.694 4.350 0.000 0.000 0.255 129 T C 0.617 175.306 174.700 -0.020 0.000 1.113 129 T CA -0.198 61.886 62.100 -0.027 0.000 1.082 129 T CB -0.560 68.298 68.868 -0.017 0.000 0.939 129 T HN 0.240 nan 8.240 nan 0.000 0.506 130 L N 1.935 123.144 121.223 -0.022 0.000 2.461 130 L HA 0.280 4.620 4.340 0.000 0.000 0.272 130 L C 0.843 177.725 176.870 0.019 0.000 1.197 130 L CA -0.728 54.113 54.840 0.003 0.000 0.836 130 L CB 0.018 42.068 42.059 -0.015 0.000 1.105 130 L HN 0.328 nan 8.230 nan 0.000 0.477 131 H N 1.278 120.332 119.070 -0.028 0.000 2.928 131 H HA 0.040 4.597 4.556 0.000 0.000 0.338 131 H C 0.911 176.227 175.328 -0.020 0.000 1.047 131 H CA 0.548 56.584 56.048 -0.020 0.000 1.435 131 H CB 1.246 31.000 29.762 -0.013 0.000 1.428 131 H HN 0.720 nan 8.280 nan 0.000 0.590 132 A N 3.239 125.860 122.820 -0.332 0.000 2.076 132 A HA -0.197 4.123 4.320 0.000 0.000 0.220 132 A C 2.374 179.985 177.584 0.046 0.000 1.160 132 A CA 1.583 53.533 52.037 -0.144 0.000 0.653 132 A CB -0.902 17.978 19.000 -0.199 0.000 0.801 132 A HN 0.818 nan 8.150 nan 0.000 0.455 133 S N -1.802 114.082 115.700 0.307 0.000 2.474 133 S HA 0.256 4.726 4.470 0.000 0.000 0.235 133 S C 1.640 176.367 174.600 0.213 0.000 0.997 133 S CA 1.300 59.682 58.200 0.303 0.000 0.949 133 S CB -0.536 62.874 63.200 0.349 0.000 0.766 133 S HN 1.931 nan 8.310 nan 0.000 0.517 134 G N 1.561 110.463 108.800 0.170 0.000 2.176 134 G HA2 -0.299 3.661 3.960 0.000 0.000 0.253 134 G HA3 -0.299 3.661 3.960 0.000 0.000 0.253 134 G C 0.937 175.891 174.900 0.091 0.000 0.979 134 G CA 0.278 45.441 45.100 0.105 0.000 0.641 134 G HN 0.513 nan 8.290 nan 0.000 0.530 135 R N 0.238 120.790 120.500 0.087 0.000 2.193 135 R HA -0.001 4.339 4.340 0.000 0.000 0.229 135 R C 0.792 177.097 176.300 0.008 0.000 1.110 135 R CA 1.366 57.481 56.100 0.025 0.000 0.988 135 R CB -0.077 30.196 30.300 -0.045 0.000 0.871 135 R HN 0.367 nan 8.270 nan 0.000 0.458 136 D N 0.218 120.631 120.400 0.021 0.000 2.424 136 D HA 0.023 4.663 4.640 0.000 0.000 0.220 136 D C -0.085 176.214 176.300 -0.002 0.000 1.150 136 D CA -0.017 53.987 54.000 0.007 0.000 0.831 136 D CB 0.051 40.862 40.800 0.018 0.000 0.981 136 D HN 0.063 nan 8.370 nan 0.000 0.500 137 D N 1.442 121.840 120.400 -0.004 0.000 2.354 137 D HA 0.199 4.839 4.640 0.000 0.000 0.238 137 D C 0.410 176.689 176.300 -0.035 0.000 1.250 137 D CA 0.224 54.204 54.000 -0.033 0.000 0.911 137 D CB 0.679 41.457 40.800 -0.038 0.000 1.163 137 D HN 0.018 nan 8.370 nan 0.000 0.456 138 M N -1.315 118.250 119.600 -0.057 0.000 2.721 138 M HA 0.406 4.886 4.480 0.000 0.000 0.271 138 M C -0.579 175.672 176.300 -0.082 0.000 1.259 138 M CA -0.997 54.271 55.300 -0.055 0.000 0.835 138 M CB 1.551 34.121 32.600 -0.049 0.000 1.689 138 M HN 0.257 nan 8.290 nan 0.000 0.470 139 S N 0.248 115.899 115.700 -0.082 0.000 2.624 139 S HA 0.423 4.893 4.470 0.000 0.000 0.263 139 S C 0.902 175.414 174.600 -0.146 0.000 1.287 139 S CA -0.744 57.388 58.200 -0.114 0.000 0.990 139 S CB 0.593 63.733 63.200 -0.099 0.000 0.950 139 S HN 0.749 nan 8.310 nan 0.000 0.561 140 I N 0.395 120.840 120.570 -0.210 0.000 2.315 140 I HA -0.118 4.052 4.170 0.000 0.000 0.248 140 I C 2.339 178.314 176.117 -0.236 0.000 1.117 140 I CA 0.855 61.986 61.300 -0.281 0.000 1.404 140 I CB -0.466 37.233 38.000 -0.503 0.000 1.071 140 I HN 0.597 nan 8.210 nan 0.000 0.419 141 L N 1.448 122.556 121.223 -0.191 0.000 2.046 141 L HA -0.165 4.175 4.340 0.000 0.000 0.208 141 L C 2.585 179.405 176.870 -0.084 0.000 1.077 141 L CA 2.144 56.907 54.840 -0.129 0.000 0.747 141 L CB -0.770 41.235 42.059 -0.090 0.000 0.896 141 L HN 0.179 nan 8.230 nan 0.000 0.432 142 A N -0.582 122.193 122.820 -0.075 0.000 1.908 142 A HA -0.249 4.071 4.320 0.000 0.000 0.218 142 A C 2.365 179.925 177.584 -0.041 0.000 1.181 142 A CA 2.109 54.117 52.037 -0.048 0.000 0.627 142 A CB -0.771 18.201 19.000 -0.046 0.000 0.818 142 A HN 0.583 nan 8.150 nan 0.000 0.445 143 M N -0.233 119.330 119.600 -0.061 0.000 2.159 143 M HA -0.190 4.290 4.480 0.000 0.000 0.263 143 M C 2.016 178.296 176.300 -0.033 0.000 1.063 143 M CA 1.956 57.228 55.300 -0.046 0.000 1.110 143 M CB -0.893 31.667 32.600 -0.066 0.000 1.374 143 M HN 0.591 nan 8.290 nan 0.000 0.411 144 Q N -0.343 119.426 119.800 -0.051 0.000 2.084 144 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 144 Q C 2.152 178.151 176.000 -0.001 0.000 0.978 144 Q CA 1.564 57.351 55.803 -0.026 0.000 0.844 144 Q CB -0.202 28.515 28.738 -0.035 0.000 0.898 144 Q HN 0.553 nan 8.270 nan 0.000 0.426 145 R N 0.253 120.753 120.500 0.001 0.000 2.083 145 R HA -0.179 4.161 4.340 0.000 0.000 0.237 145 R C 2.352 178.696 176.300 0.073 0.000 1.137 145 R CA 1.267 57.384 56.100 0.029 0.000 0.951 145 R CB -0.546 29.762 30.300 0.014 0.000 0.851 145 R HN 0.197 nan 8.270 nan 0.000 0.434 146 L N 1.683 122.942 121.223 0.058 0.000 2.012 146 L HA -0.171 4.169 4.340 0.000 0.000 0.210 146 L C 1.461 178.418 176.870 0.144 0.000 1.073 146 L CA 1.867 56.769 54.840 0.103 0.000 0.748 146 L CB -0.549 41.538 42.059 0.047 0.000 0.891 146 L HN 0.138 nan 8.230 nan 0.000 0.431 147 N N -0.411 118.311 118.700 0.036 0.000 2.376 147 N HA -0.098 4.642 4.740 0.000 0.000 0.177 147 N C 1.497 176.923 175.510 -0.141 0.000 1.024 147 N CA 1.103 54.122 53.050 -0.051 0.000 0.893 147 N CB 0.031 38.495 38.487 -0.038 0.000 0.980 147 N HN 0.575 nan 8.380 nan 0.000 0.439 148 E N -0.378 119.792 120.200 -0.050 0.000 2.452 148 E HA 0.086 4.436 4.350 0.000 0.000 0.197 148 E C -0.680 175.921 176.600 0.001 0.000 1.022 148 E CA -0.069 56.288 56.400 -0.071 0.000 0.890 148 E CB 0.061 29.760 29.700 -0.002 0.000 0.918 148 E HN 0.403 nan 8.360 nan 0.000 0.496 149 H N 0.460 119.529 119.070 -0.002 0.000 2.765 149 H HA -0.139 4.417 4.556 0.000 0.000 0.332 149 H C -0.491 174.837 175.328 -0.000 0.000 1.180 149 H CA -0.214 55.833 56.048 -0.002 0.000 1.142 149 H CB -0.852 28.909 29.762 -0.001 0.000 1.576 149 H HN 0.109 nan 8.280 nan 0.000 0.420 150 Q N 0.461 120.333 119.800 0.120 0.000 2.456 150 Q HA 0.239 4.579 4.340 0.000 0.000 0.284 150 Q C -2.131 173.892 176.000 0.039 0.000 1.061 150 Q CA -1.678 54.164 55.803 0.064 0.000 0.799 150 Q CB 2.165 30.933 28.738 0.051 0.000 1.445 150 Q HN 0.166 nan 8.270 nan 0.000 0.411 151 P HA 0.082 nan 4.420 nan 0.000 0.256 151 P C -0.877 176.430 177.300 0.012 0.000 1.384 151 P CA 0.318 63.425 63.100 0.013 0.000 0.879 151 P CB 0.179 31.884 31.700 0.008 0.000 1.403 152 N N -2.470 116.240 118.700 0.016 0.000 2.823 152 N HA 0.487 5.227 4.740 0.000 0.000 0.251 152 N C -0.139 175.380 175.510 0.015 0.000 1.392 152 N CA -0.910 52.148 53.050 0.013 0.000 0.864 152 N CB 0.327 38.823 38.487 0.015 0.000 1.481 152 N HN -0.179 nan 8.380 nan 0.000 0.508 153 G N -0.972 107.835 108.800 0.011 0.000 2.574 153 G HA2 0.521 4.482 3.960 0.000 0.000 0.248 153 G HA3 0.521 4.482 3.960 0.000 0.000 0.248 153 G C -2.449 172.467 174.900 0.028 0.000 1.422 153 G CA -1.666 43.443 45.100 0.014 0.000 1.051 153 G HN 0.514 nan 8.290 nan 0.000 0.560 154 P HA 0.196 nan 4.420 nan 0.000 0.261 154 P C -0.016 177.309 177.300 0.042 0.000 1.173 154 P CA 0.989 64.116 63.100 0.045 0.000 0.760 154 P CB 1.163 32.903 31.700 0.068 0.000 0.783 155 A N 2.022 124.863 122.820 0.035 0.000 2.606 155 A HA 0.215 4.535 4.320 0.000 0.000 0.230 155 A C 0.698 178.300 177.584 0.031 0.000 1.279 155 A CA 0.241 52.297 52.037 0.032 0.000 1.010 155 A CB -0.191 18.826 19.000 0.028 0.000 1.271 155 A HN 0.493 nan 8.150 nan 0.000 0.584 156 T N -3.159 111.414 114.554 0.031 0.000 2.902 156 T HA 0.488 4.838 4.350 0.000 0.000 0.280 156 T C -1.860 172.854 174.700 0.024 0.000 0.992 156 T CA -1.548 60.573 62.100 0.034 0.000 1.015 156 T CB 1.405 70.301 68.868 0.048 0.000 1.044 156 T HN -0.135 nan 8.240 nan 0.000 0.520 157 P HA -0.129 nan 4.420 nan 0.000 0.216 157 P C 1.721 179.005 177.300 -0.027 0.000 1.157 157 P CA 0.696 63.803 63.100 0.011 0.000 0.880 157 P CB -0.148 31.582 31.700 0.049 0.000 0.791 158 V N 0.039 119.904 119.914 -0.083 0.000 2.379 158 V HA -0.197 3.923 4.120 0.000 0.000 0.245 158 V C 1.929 177.952 176.094 -0.119 0.000 1.044 158 V CA 2.073 64.248 62.300 -0.207 0.000 1.036 158 V CB -1.186 30.373 31.823 -0.440 0.000 0.664 158 V HN 0.083 nan 8.190 nan 0.000 0.453 159 D N -0.415 119.942 120.400 -0.070 0.000 2.178 159 D HA -0.114 4.526 4.640 0.000 0.000 0.202 159 D C 2.180 178.495 176.300 0.025 0.000 0.974 159 D CA 1.201 55.182 54.000 -0.032 0.000 0.841 159 D CB -0.145 40.651 40.800 -0.007 0.000 0.953 159 D HN 0.358 nan 8.370 nan 0.000 0.478 160 M N -0.085 119.536 119.600 0.035 0.000 2.132 160 M HA -0.098 4.382 4.480 0.000 0.000 0.263 160 M C 2.340 178.712 176.300 0.119 0.000 1.065 160 M CA 0.745 56.093 55.300 0.081 0.000 1.122 160 M CB -0.073 32.564 32.600 0.062 0.000 1.365 160 M HN -0.110 nan 8.290 nan 0.000 0.411 161 V N -0.076 119.880 119.914 0.071 0.000 2.667 161 V HA -0.136 3.984 4.120 0.000 0.000 0.252 161 V C 2.084 178.275 176.094 0.162 0.000 1.065 161 V CA 1.163 63.529 62.300 0.109 0.000 1.083 161 V CB 0.059 31.916 31.823 0.055 0.000 0.692 161 V HN 0.241 nan 8.190 nan 0.000 0.468 162 V N 0.350 120.318 119.914 0.090 0.000 2.427 162 V HA -0.216 3.904 4.120 0.000 0.000 0.248 162 V C 2.296 178.490 176.094 0.165 0.000 1.051 162 V CA 2.433 64.792 62.300 0.098 0.000 1.048 162 V CB -0.614 31.210 31.823 0.003 0.000 0.666 162 V HN 0.679 nan 8.190 nan 0.000 0.456 163 D N -1.128 119.378 120.400 0.177 0.000 2.117 163 D HA -0.222 4.418 4.640 0.000 0.000 0.198 163 D C 2.000 178.466 176.300 0.276 0.000 0.982 163 D CA 1.282 55.434 54.000 0.254 0.000 0.828 163 D CB -0.192 40.755 40.800 0.244 0.000 0.967 163 D HN 0.508 nan 8.370 nan 0.000 0.464 164 Y N -0.509 119.876 120.300 0.142 0.000 2.181 164 Y HA -0.261 4.289 4.550 0.000 0.000 0.288 164 Y C 2.074 178.023 175.900 0.082 0.000 1.146 164 Y CA 1.868 60.044 58.100 0.126 0.000 1.164 164 Y CB -0.551 37.966 38.460 0.094 0.000 0.982 164 Y HN 0.117 nan 8.280 nan 0.000 0.515 165 Y N 0.931 121.315 120.300 0.139 0.000 2.181 165 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 165 Y C 2.107 177.917 175.900 -0.149 0.000 1.146 165 Y CA 2.036 60.120 58.100 -0.026 0.000 1.164 165 Y CB -0.386 38.020 38.460 -0.090 0.000 0.982 165 Y HN 0.005 nan 8.280 nan 0.000 0.515 166 K N -1.211 118.929 120.400 -0.433 0.000 2.155 166 K HA -0.063 4.257 4.320 0.000 0.000 0.203 166 K C 1.332 177.349 176.600 -0.972 0.000 1.052 166 K CA 1.695 57.474 56.287 -0.847 0.000 0.948 166 K CB -0.123 31.817 32.500 -0.933 0.000 0.728 166 K HN 0.342 nan 8.250 nan 0.000 0.448 167 F N -0.083 119.749 119.950 -0.198 0.000 2.522 167 F HA 0.065 4.592 4.527 0.000 0.000 0.275 167 F C 1.588 177.295 175.800 -0.154 0.000 0.890 167 F CA -0.248 57.698 58.000 -0.090 0.000 1.157 167 F CB -0.078 38.966 39.000 0.074 0.000 1.117 167 F HN -0.170 nan 8.300 nan 0.000 0.787 168 D N -0.074 120.283 120.400 -0.072 0.000 2.149 168 D HA -0.249 4.391 4.640 0.000 0.000 0.198 168 D C 1.680 177.824 176.300 -0.259 0.000 0.990 168 D CA 1.327 55.142 54.000 -0.309 0.000 0.839 168 D CB -0.584 39.625 40.800 -0.985 0.000 0.948 168 D HN 0.256 nan 8.370 nan 0.000 0.460 169 Y N 0.785 120.811 120.300 -0.457 0.000 2.497 169 Y HA -0.105 4.445 4.550 0.000 0.000 0.292 169 Y C 1.951 177.750 175.900 -0.167 0.000 1.137 169 Y CA 1.048 59.012 58.100 -0.227 0.000 1.285 169 Y CB 0.138 38.445 38.460 -0.256 0.000 0.991 169 Y HN -0.118 nan 8.280 nan 0.000 0.556 170 E N -1.085 118.857 120.200 -0.429 0.000 2.175 170 E HA 0.049 4.399 4.350 0.000 0.000 0.195 170 E C 1.401 177.700 176.600 -0.501 0.000 0.934 170 E CA 1.087 57.084 56.400 -0.673 0.000 0.870 170 E CB -0.550 28.504 29.700 -1.076 0.000 0.838 170 E HN 0.379 nan 8.360 nan 0.000 0.474 171 F N -0.092 119.895 119.950 0.062 0.000 2.698 171 F HA 0.391 4.918 4.527 0.000 0.000 0.295 171 F C 1.382 177.334 175.800 0.253 0.000 1.124 171 F CA 0.243 58.342 58.000 0.165 0.000 1.426 171 F CB 0.387 39.454 39.000 0.113 0.000 1.120 171 F HN 0.114 nan 8.300 nan 0.000 0.583 172 A N 0.306 123.313 122.820 0.313 0.000 2.899 172 A HA -0.244 4.076 4.320 0.000 0.000 0.257 172 A C 0.224 177.857 177.584 0.082 0.000 1.335 172 A CA 1.302 53.453 52.037 0.190 0.000 0.924 172 A CB -2.181 16.887 19.000 0.113 0.000 1.105 172 A HN 0.503 nan 8.150 nan 0.000 0.765 173 E N -1.446 118.818 120.200 0.106 0.000 2.413 173 E HA 0.522 4.872 4.350 0.000 0.000 0.277 173 E C -3.085 173.545 176.600 0.050 0.000 0.958 173 E CA -2.362 54.065 56.400 0.045 0.000 0.779 173 E CB 1.961 31.674 29.700 0.021 0.000 1.278 173 E HN 0.163 nan 8.360 nan 0.000 0.456 174 P HA 0.112 nan 4.420 nan 0.000 0.274 174 P C -2.175 175.112 177.300 -0.023 0.000 1.237 174 P CA -1.202 61.911 63.100 0.022 0.000 0.793 174 P CB 0.221 31.937 31.700 0.027 0.000 0.977 175 P HA -0.161 nan 4.420 nan 0.000 0.218 175 P C 1.221 178.424 177.300 -0.162 0.000 1.148 175 P CA 1.619 64.594 63.100 -0.209 0.000 0.822 175 P CB -0.188 31.305 31.700 -0.346 0.000 0.784 176 R N -1.076 119.366 120.500 -0.097 0.000 2.285 176 R HA 0.023 4.363 4.340 0.000 0.000 0.213 176 R C 1.250 177.505 176.300 -0.074 0.000 1.068 176 R CA 0.984 57.036 56.100 -0.080 0.000 1.004 176 R CB -0.986 29.285 30.300 -0.048 0.000 0.873 176 R HN 0.081 nan 8.270 nan 0.000 0.467 177 V N 0.686 120.556 119.914 -0.074 0.000 3.661 177 V HA 0.048 4.169 4.120 0.000 0.000 0.271 177 V C 0.339 176.376 176.094 -0.094 0.000 1.315 177 V CA 0.621 62.879 62.300 -0.069 0.000 1.072 177 V CB 0.855 32.645 31.823 -0.055 0.000 0.830 177 V HN 0.289 nan 8.190 nan 0.000 0.443 178 T N 0.984 115.461 114.554 -0.129 0.000 2.856 178 T HA 0.190 4.540 4.350 0.000 0.000 0.292 178 T C 0.298 174.879 174.700 -0.198 0.000 0.980 178 T CA 0.250 62.240 62.100 -0.184 0.000 1.091 178 T CB 1.324 70.039 68.868 -0.255 0.000 0.936 178 T HN 0.282 nan 8.240 nan 0.000 0.503 179 S N 2.457 118.044 115.700 -0.187 0.000 2.498 179 S HA 0.056 4.526 4.470 0.000 0.000 0.281 179 S C 1.296 175.729 174.600 -0.278 0.000 1.265 179 S CA -0.794 57.281 58.200 -0.210 0.000 1.071 179 S CB -0.082 62.952 63.200 -0.277 0.000 0.894 179 S HN 0.629 nan 8.310 nan 0.000 0.491 180 L N 5.637 126.728 121.223 -0.221 0.000 2.017 180 L HA -0.062 4.278 4.340 0.000 0.000 0.208 180 L C 2.558 179.300 176.870 -0.212 0.000 1.073 180 L CA 2.113 56.834 54.840 -0.198 0.000 0.745 180 L CB -0.826 41.147 42.059 -0.144 0.000 0.894 180 L HN 0.926 nan 8.230 nan 0.000 0.432 181 Q N -0.738 118.920 119.800 -0.236 0.000 2.124 181 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 181 Q C 1.377 177.163 176.000 -0.356 0.000 0.977 181 Q CA 1.700 57.352 55.803 -0.250 0.000 0.850 181 Q CB -0.005 28.589 28.738 -0.240 0.000 0.901 181 Q HN 0.622 nan 8.270 nan 0.000 0.429 182 N N -0.798 117.576 118.700 -0.543 0.000 2.336 182 N HA -0.018 4.722 4.740 0.000 0.000 0.189 182 N C 0.643 175.930 175.510 -0.372 0.000 1.113 182 N CA 1.201 53.848 53.050 -0.671 0.000 0.858 182 N CB 0.930 38.542 38.487 -1.459 0.000 0.970 182 N HN 0.365 nan 8.380 nan 0.000 0.471 183 T N -4.201 110.184 114.554 -0.283 0.000 3.080 183 T HA 0.228 4.578 4.350 0.000 0.000 0.280 183 T C 0.144 174.857 174.700 0.022 0.000 0.926 183 T CA -0.106 61.895 62.100 -0.165 0.000 0.883 183 T CB 0.359 68.903 68.868 -0.540 0.000 1.194 183 T HN -0.230 nan 8.240 nan 0.000 0.541 184 V N 4.563 124.461 119.914 -0.027 0.000 2.380 184 V HA 0.526 4.646 4.120 0.000 0.000 0.286 184 V C -2.531 173.566 176.094 0.005 0.000 1.015 184 V CA -2.047 60.287 62.300 0.057 0.000 0.834 184 V CB 2.085 33.942 31.823 0.057 0.000 1.009 184 V HN 0.220 nan 8.190 nan 0.000 0.428 185 P HA 0.333 nan 4.420 nan 0.000 0.276 185 P C -0.904 176.451 177.300 0.092 0.000 1.261 185 P CA -0.612 62.531 63.100 0.072 0.000 0.800 185 P CB 1.491 33.216 31.700 0.041 0.000 1.066 186 L N 0.658 121.990 121.223 0.181 0.000 2.282 186 L HA 0.467 4.807 4.340 0.000 0.000 0.288 186 L C 1.506 178.441 176.870 0.107 0.000 1.033 186 L CA -0.394 54.568 54.840 0.202 0.000 0.807 186 L CB 0.623 42.926 42.059 0.406 0.000 1.209 186 L HN 0.520 nan 8.230 nan 0.000 0.423 187 A N 3.007 125.847 122.820 0.034 0.000 1.978 187 A HA -0.159 4.161 4.320 0.000 0.000 0.220 187 A C 1.932 179.507 177.584 -0.016 0.000 1.170 187 A CA 2.317 54.336 52.037 -0.031 0.000 0.636 187 A CB -0.802 18.113 19.000 -0.141 0.000 0.810 187 A HN 0.865 nan 8.150 nan 0.000 0.448 188 T N -0.568 113.983 114.554 -0.004 0.000 2.684 188 T HA -0.158 4.192 4.350 0.000 0.000 0.267 188 T C 1.473 175.900 174.700 -0.455 0.000 1.036 188 T CA 1.937 63.888 62.100 -0.250 0.000 1.148 188 T CB -0.448 67.963 68.868 -0.762 0.000 0.863 188 T HN 0.536 nan 8.240 nan 0.000 0.436 189 F N 0.955 120.880 119.950 -0.042 0.000 2.234 189 F HA 0.030 4.557 4.527 0.000 0.000 0.296 189 F C 2.903 178.663 175.800 -0.068 0.000 1.089 189 F CA 0.408 58.376 58.000 -0.053 0.000 1.343 189 F CB -0.432 38.539 39.000 -0.048 0.000 1.040 189 F HN 0.031 nan 8.300 nan 0.000 0.498 190 S N 0.051 115.792 115.700 0.068 0.000 2.368 190 S HA -0.176 4.294 4.470 0.000 0.000 0.225 190 S C 1.498 176.042 174.600 -0.095 0.000 1.030 190 S CA 1.663 59.858 58.200 -0.007 0.000 0.999 190 S CB -0.311 62.866 63.200 -0.038 0.000 0.844 190 S HN 0.330 nan 8.310 nan 0.000 0.459 191 D N 0.357 120.616 120.400 -0.234 0.000 2.120 191 D HA 0.070 4.710 4.640 0.000 0.000 0.202 191 D C 1.356 177.453 176.300 -0.339 0.000 0.972 191 D CA 0.923 54.685 54.000 -0.397 0.000 0.837 191 D CB -0.276 40.054 40.800 -0.785 0.000 0.989 191 D HN 0.454 nan 8.370 nan 0.000 0.469 192 F N 0.159 120.046 119.950 -0.104 0.000 2.746 192 F HA 0.361 4.888 4.527 0.000 0.000 0.297 192 F C 1.296 177.038 175.800 -0.096 0.000 1.113 192 F CA 0.123 58.029 58.000 -0.156 0.000 1.367 192 F CB 0.890 39.691 39.000 -0.332 0.000 1.111 192 F HN -0.036 nan 8.300 nan 0.000 0.590 193 G N 0.594 109.463 108.800 0.115 0.000 2.539 193 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 193 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 193 G C -0.637 174.403 174.900 0.234 0.000 1.258 193 G CA -0.746 44.427 45.100 0.122 0.000 0.846 193 G HN -0.017 nan 8.290 nan 0.000 0.647 194 D N 0.027 120.521 120.400 0.157 0.000 2.317 194 D HA 0.089 4.729 4.640 0.000 0.000 0.211 194 D C 0.749 177.098 176.300 0.081 0.000 0.966 194 D CA 0.847 54.904 54.000 0.095 0.000 0.876 194 D CB 0.170 40.960 40.800 -0.016 0.000 0.927 194 D HN 0.430 nan 8.370 nan 0.000 0.519 195 D N -0.154 120.317 120.400 0.117 0.000 2.348 195 D HA 0.262 4.902 4.640 0.000 0.000 0.249 195 D C 0.317 176.724 176.300 0.178 0.000 1.110 195 D CA -0.385 53.673 54.000 0.097 0.000 0.967 195 D CB 2.038 42.901 40.800 0.106 0.000 1.139 195 D HN -0.134 nan 8.370 nan 0.000 0.466 196 V N -1.203 118.789 119.914 0.131 0.000 2.841 196 V HA 0.600 4.720 4.120 0.000 0.000 0.310 196 V C -1.620 174.588 176.094 0.191 0.000 1.090 196 V CA -0.814 61.657 62.300 0.285 0.000 0.930 196 V CB 1.473 33.465 31.823 0.282 0.000 1.014 196 V HN 0.363 nan 8.190 nan 0.000 0.425 197 Y N 3.504 124.015 120.300 0.352 0.000 2.350 197 Y HA 0.598 5.148 4.550 0.000 0.000 0.338 197 Y C -0.404 175.734 175.900 0.397 0.000 0.961 197 Y CA -0.900 57.415 58.100 0.358 0.000 1.100 197 Y CB 2.085 40.654 38.460 0.181 0.000 1.179 197 Y HN 0.829 nan 8.280 nan 0.000 0.454 198 F N 4.226 124.312 119.950 0.228 0.000 2.444 198 F HA 0.475 5.002 4.527 0.000 0.000 0.360 198 F C -0.350 175.427 175.800 -0.039 0.000 1.106 198 F CA -0.654 57.221 58.000 -0.210 0.000 1.170 198 F CB 0.411 39.298 39.000 -0.189 0.000 1.113 198 F HN 0.177 nan 8.300 nan 0.000 0.521 199 V N 6.455 126.173 119.914 -0.326 0.000 2.455 199 V HA 0.440 4.560 4.120 0.000 0.000 0.273 199 V C 0.312 176.368 176.094 -0.063 0.000 1.045 199 V CA -0.100 62.077 62.300 -0.205 0.000 0.976 199 V CB 0.644 32.181 31.823 -0.477 0.000 0.993 199 V HN 0.889 nan 8.190 nan 0.000 0.475 200 A N 4.318 127.232 122.820 0.156 0.000 3.082 200 A HA 0.516 4.836 4.320 0.000 0.000 0.328 200 A C -0.521 177.171 177.584 0.180 0.000 1.089 200 A CA -0.460 51.729 52.037 0.253 0.000 0.802 200 A CB 0.177 19.369 19.000 0.319 0.000 1.138 200 A HN 0.734 nan 8.150 nan 0.000 0.474 201 D N 0.494 120.965 120.400 0.119 0.000 2.619 201 D HA 0.210 4.850 4.640 0.000 0.000 0.241 201 D C 0.295 176.639 176.300 0.072 0.000 1.087 201 D CA -0.368 53.679 54.000 0.078 0.000 0.851 201 D CB 1.632 42.446 40.800 0.023 0.000 1.474 201 D HN 0.240 nan 8.370 nan 0.000 0.478 202 Q N 1.859 121.693 119.800 0.057 0.000 2.297 202 Q HA -0.095 4.245 4.340 0.000 0.000 0.208 202 Q C 1.482 177.482 176.000 -0.001 0.000 0.981 202 Q CA 1.032 56.851 55.803 0.027 0.000 0.876 202 Q CB 0.075 28.821 28.738 0.015 0.000 0.921 202 Q HN 0.458 nan 8.270 nan 0.000 0.446 203 R N -0.225 120.276 120.500 0.002 0.000 2.276 203 R HA 0.131 4.471 4.340 0.000 0.000 0.203 203 R C 0.661 176.969 176.300 0.013 0.000 1.017 203 R CA 0.574 56.666 56.100 -0.013 0.000 1.010 203 R CB 0.104 30.399 30.300 -0.010 0.000 0.900 203 R HN 0.254 nan 8.270 nan 0.000 0.469 204 G N -0.036 108.790 108.800 0.043 0.000 2.716 204 G HA2 -0.327 3.633 3.960 0.000 0.000 0.686 204 G HA3 -0.327 3.633 3.960 0.000 0.000 0.686 204 G C -0.041 174.966 174.900 0.178 0.000 1.337 204 G CA -0.260 44.894 45.100 0.090 0.000 0.829 204 G HN 0.368 nan 8.290 nan 0.000 0.599 205 Y N 0.612 120.941 120.300 0.049 0.000 2.333 205 Y HA -0.178 4.372 4.550 0.000 0.000 0.290 205 Y C 2.818 178.788 175.900 0.117 0.000 1.144 205 Y CA 1.834 59.973 58.100 0.065 0.000 1.228 205 Y CB 0.172 38.667 38.460 0.058 0.000 0.985 205 Y HN 0.826 nan 8.280 nan 0.000 0.542 206 E N 0.161 120.524 120.200 0.272 0.000 2.333 206 E HA -0.214 4.136 4.350 0.000 0.000 0.198 206 E C 2.020 178.838 176.600 0.364 0.000 1.007 206 E CA 0.779 57.343 56.400 0.272 0.000 0.845 206 E CB -0.349 29.563 29.700 0.354 0.000 0.766 206 E HN 0.470 nan 8.360 nan 0.000 0.507 207 A N 1.634 124.631 122.820 0.296 0.000 1.986 207 A HA -0.143 4.177 4.320 0.000 0.000 0.220 207 A C 2.459 180.219 177.584 0.293 0.000 1.171 207 A CA 1.502 53.704 52.037 0.274 0.000 0.640 207 A CB -0.732 18.352 19.000 0.140 0.000 0.811 207 A HN 0.219 nan 8.150 nan 0.000 0.451 208 V N -0.483 119.580 119.914 0.248 0.000 2.343 208 V HA -0.238 3.882 4.120 0.000 0.000 0.247 208 V C 2.555 178.799 176.094 0.249 0.000 1.051 208 V CA 2.039 64.473 62.300 0.223 0.000 1.036 208 V CB -0.715 31.215 31.823 0.179 0.000 0.654 208 V HN 0.411 nan 8.190 nan 0.000 0.451 209 V N -1.365 118.663 119.914 0.190 0.000 2.358 209 V HA -0.254 3.866 4.120 0.000 0.000 0.246 209 V C 2.175 178.301 176.094 0.054 0.000 1.047 209 V CA 1.898 64.259 62.300 0.101 0.000 1.035 209 V CB -0.846 30.987 31.823 0.016 0.000 0.658 209 V HN 0.503 nan 8.190 nan 0.000 0.452 210 Y N -0.963 119.413 120.300 0.127 0.000 2.224 210 Y HA -0.269 4.281 4.550 0.000 0.000 0.289 210 Y C 2.446 178.402 175.900 0.094 0.000 1.146 210 Y CA 2.205 60.358 58.100 0.090 0.000 1.182 210 Y CB -0.617 37.898 38.460 0.091 0.000 0.983 210 Y HN 0.331 nan 8.280 nan 0.000 0.524 211 Y N 0.264 120.672 120.300 0.180 0.000 2.114 211 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 211 Y C 1.979 177.935 175.900 0.094 0.000 1.143 211 Y CA 1.586 59.752 58.100 0.111 0.000 1.135 211 Y CB -0.688 37.822 38.460 0.085 0.000 0.980 211 Y HN 0.021 nan 8.280 nan 0.000 0.499 212 L N -0.067 121.151 121.223 -0.009 0.000 2.046 212 L HA -0.211 4.129 4.340 0.000 0.000 0.208 212 L C 2.822 179.687 176.870 -0.009 0.000 1.077 212 L CA 1.197 56.009 54.840 -0.047 0.000 0.747 212 L CB -1.121 41.051 42.059 0.189 0.000 0.896 212 L HN 0.337 nan 8.230 nan 0.000 0.432 213 A N 0.520 123.299 122.820 -0.068 0.000 1.908 213 A HA -0.147 4.173 4.320 0.000 0.000 0.218 213 A C 2.377 179.693 177.584 -0.447 0.000 1.181 213 A CA 1.772 53.621 52.037 -0.313 0.000 0.627 213 A CB -1.301 17.540 19.000 -0.265 0.000 0.818 213 A HN 0.450 nan 8.150 nan 0.000 0.445 214 G N -1.487 107.170 108.800 -0.239 0.000 2.559 214 G HA2 -0.111 3.849 3.960 0.000 0.000 0.216 214 G HA3 -0.111 3.849 3.960 0.000 0.000 0.216 214 G C 1.352 176.133 174.900 -0.197 0.000 1.126 214 G CA 0.647 45.630 45.100 -0.195 0.000 0.778 214 G HN 0.482 nan 8.290 nan 0.000 0.543 215 Q N -0.591 119.089 119.800 -0.201 0.000 2.435 215 Q HA -0.001 4.339 4.340 0.000 0.000 0.207 215 Q C 1.435 177.476 176.000 0.068 0.000 0.956 215 Q CA 0.825 56.574 55.803 -0.089 0.000 0.917 215 Q CB 0.033 28.727 28.738 -0.073 0.000 0.997 215 Q HN 0.968 nan 8.270 nan 0.000 0.497 216 Y N -4.076 116.168 120.300 -0.092 0.000 2.515 216 Y HA 0.375 4.925 4.550 0.000 0.000 0.267 216 Y C -0.035 175.834 175.900 -0.052 0.000 1.058 216 Y CA -0.724 57.337 58.100 -0.065 0.000 1.231 216 Y CB 0.472 38.895 38.460 -0.063 0.000 1.350 216 Y HN -0.195 nan 8.280 nan 0.000 0.554 217 L N 2.857 123.794 121.223 -0.477 0.000 2.331 217 L HA 0.426 4.766 4.340 0.000 0.000 0.275 217 L C -0.145 176.623 176.870 -0.170 0.000 1.022 217 L CA -1.498 53.146 54.840 -0.328 0.000 0.812 217 L CB 1.694 43.491 42.059 -0.437 0.000 1.257 217 L HN 0.072 nan 8.230 nan 0.000 0.435 218 K N 1.159 121.499 120.400 -0.100 0.000 2.401 218 K HA 0.354 4.674 4.320 0.000 0.000 0.278 218 K C -0.058 176.511 176.600 -0.053 0.000 1.018 218 K CA -0.065 56.187 56.287 -0.060 0.000 0.981 218 K CB 0.403 32.881 32.500 -0.037 0.000 0.933 218 K HN 0.775 nan 8.250 nan 0.000 0.477 219 T N -1.036 113.498 114.554 -0.034 0.000 2.908 219 T HA 0.152 4.502 4.350 0.000 0.000 0.290 219 T C -0.525 174.171 174.700 -0.007 0.000 1.034 219 T CA -1.135 60.955 62.100 -0.017 0.000 1.010 219 T CB 1.664 70.527 68.868 -0.009 0.000 1.068 219 T HN 0.474 nan 8.240 nan 0.000 0.481 220 D N 0.936 121.336 120.400 0.000 0.000 2.425 220 D HA 0.137 4.777 4.640 0.000 0.000 0.247 220 D C 0.703 177.004 176.300 0.002 0.000 1.147 220 D CA -0.021 53.980 54.000 0.001 0.000 0.879 220 D CB 0.657 41.460 40.800 0.004 0.000 1.179 220 D HN 0.458 nan 8.370 nan 0.000 0.456 221 D N 2.921 123.322 120.400 0.001 0.000 2.123 221 D HA -0.172 4.468 4.640 0.000 0.000 0.196 221 D C 1.477 177.778 176.300 0.002 0.000 0.992 221 D CA 1.130 55.131 54.000 0.002 0.000 0.833 221 D CB 0.099 40.900 40.800 0.001 0.000 0.954 221 D HN 0.496 nan 8.370 nan 0.000 0.455 222 K N 0.196 120.597 120.400 0.001 0.000 2.128 222 K HA -0.015 4.305 4.320 0.000 0.000 0.202 222 K C 2.027 178.627 176.600 -0.001 0.000 1.050 222 K CA 0.925 57.212 56.287 -0.000 0.000 0.966 222 K CB 0.250 32.749 32.500 -0.001 0.000 0.759 222 K HN 0.100 nan 8.250 nan 0.000 0.454 223 S N -1.128 114.572 115.700 -0.001 0.000 2.478 223 S HA 0.141 4.611 4.470 0.000 0.000 0.222 223 S C 1.454 176.052 174.600 -0.003 0.000 1.008 223 S CA 0.482 58.680 58.200 -0.004 0.000 0.928 223 S CB 0.343 63.542 63.200 -0.001 0.000 0.781 223 S HN 0.503 nan 8.310 nan 0.000 0.518 224 G N 1.389 110.191 108.800 0.003 0.000 2.162 224 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 224 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 224 G C -0.039 174.874 174.900 0.021 0.000 0.976 224 G CA 0.375 45.481 45.100 0.010 0.000 0.655 224 G HN 0.597 nan 8.290 nan 0.000 0.533 225 K N -0.009 120.402 120.400 0.019 0.000 2.326 225 K HA 0.464 4.784 4.320 0.000 0.000 0.275 225 K C 0.939 177.562 176.600 0.038 0.000 1.018 225 K CA -0.442 55.868 56.287 0.039 0.000 0.962 225 K CB 0.898 33.417 32.500 0.031 0.000 0.953 225 K HN 0.295 nan 8.250 nan 0.000 0.475 226 I N 2.848 123.454 120.570 0.059 0.000 2.556 226 I HA -0.097 4.073 4.170 0.000 0.000 0.284 226 I C 1.146 177.263 176.117 0.000 0.000 1.114 226 I CA 0.074 61.381 61.300 0.012 0.000 1.418 226 I CB 0.676 38.671 38.000 -0.009 0.000 1.394 226 I HN 0.476 nan 8.210 nan 0.000 0.552 227 V N 0.585 120.489 119.914 -0.017 0.000 3.432 227 V HA 0.226 4.346 4.120 0.000 0.000 0.298 227 V C 0.517 176.596 176.094 -0.024 0.000 1.464 227 V CA -0.377 61.915 62.300 -0.013 0.000 1.046 227 V CB 0.101 31.920 31.823 -0.007 0.000 0.887 227 V HN 0.685 nan 8.190 nan 0.000 0.441 228 D N 3.695 124.070 120.400 -0.042 0.000 2.487 228 D HA 0.131 4.771 4.640 0.000 0.000 0.243 228 D C -1.182 175.093 176.300 -0.041 0.000 1.154 228 D CA -1.118 52.855 54.000 -0.046 0.000 0.876 228 D CB 2.115 42.870 40.800 -0.075 0.000 1.161 228 D HN 0.233 nan 8.370 nan 0.000 0.478 229 P HA -0.042 nan 4.420 nan 0.000 0.230 229 P C 0.900 178.176 177.300 -0.041 0.000 1.158 229 P CA 0.490 63.574 63.100 -0.027 0.000 0.769 229 P CB 0.335 32.027 31.700 -0.014 0.000 0.807 230 R N -0.901 119.572 120.500 -0.045 0.000 2.280 230 R HA 0.061 4.402 4.340 0.000 0.000 0.207 230 R C 0.638 176.893 176.300 -0.076 0.000 1.043 230 R CA 0.085 56.153 56.100 -0.054 0.000 1.006 230 R CB -0.282 30.000 30.300 -0.029 0.000 0.885 230 R HN 0.173 nan 8.270 nan 0.000 0.467 231 L N 1.283 122.459 121.223 -0.078 0.000 2.296 231 L HA 0.246 4.586 4.340 0.000 0.000 0.286 231 L C -1.131 175.688 176.870 -0.085 0.000 1.023 231 L CA -0.201 54.585 54.840 -0.090 0.000 0.812 231 L CB 1.669 43.673 42.059 -0.093 0.000 1.223 231 L HN -0.122 nan 8.230 nan 0.000 0.421 232 Q N 6.185 125.923 119.800 -0.105 0.000 2.320 232 Q HA 0.444 4.784 4.340 0.000 0.000 0.268 232 Q C -0.921 175.024 176.000 -0.092 0.000 1.023 232 Q CA -0.370 55.379 55.803 -0.089 0.000 0.744 232 Q CB 2.190 30.860 28.738 -0.112 0.000 1.246 232 Q HN 0.710 nan 8.270 nan 0.000 0.462 233 L N 1.591 122.772 121.223 -0.069 0.000 2.479 233 L HA 0.313 4.653 4.340 0.000 0.000 0.249 233 L C 0.784 177.610 176.870 -0.073 0.000 1.178 233 L CA -0.605 54.186 54.840 -0.082 0.000 0.811 233 L CB 0.323 42.353 42.059 -0.048 0.000 1.187 233 L HN 0.667 nan 8.230 nan 0.000 0.480 234 N N 0.244 118.884 118.700 -0.099 0.000 2.721 234 N HA -0.159 4.581 4.740 0.000 0.000 0.249 234 N C -0.818 174.651 175.510 -0.067 0.000 1.072 234 N CA 0.903 53.907 53.050 -0.078 0.000 0.710 234 N CB -0.908 37.563 38.487 -0.025 0.000 0.993 234 N HN 0.466 nan 8.380 nan 0.000 0.547 235 K N 0.813 121.153 120.400 -0.101 0.000 2.521 235 K HA 0.390 4.710 4.320 0.000 0.000 0.248 235 K C -0.378 176.162 176.600 -0.099 0.000 0.978 235 K CA -0.486 55.767 56.287 -0.056 0.000 0.947 235 K CB 1.918 34.391 32.500 -0.045 0.000 1.165 235 K HN -0.120 nan 8.250 nan 0.000 0.445 236 V N 3.767 123.639 119.914 -0.071 0.000 2.368 236 V HA 0.148 4.268 4.120 0.000 0.000 0.266 236 V C 0.502 176.581 176.094 -0.025 0.000 1.045 236 V CA -0.930 61.324 62.300 -0.076 0.000 0.899 236 V CB 1.380 33.218 31.823 0.024 0.000 1.006 236 V HN 0.334 nan 8.190 nan 0.000 0.470 237 V N 7.438 127.325 119.914 -0.044 0.000 2.529 237 V HA 0.123 4.243 4.120 0.000 0.000 0.292 237 V C 1.365 177.432 176.094 -0.046 0.000 1.028 237 V CA 0.285 62.563 62.300 -0.037 0.000 1.074 237 V CB 0.694 32.479 31.823 -0.062 0.000 0.958 237 V HN 1.040 nan 8.190 nan 0.000 0.481 238 R N 3.282 123.754 120.500 -0.047 0.000 2.344 238 R HA 0.393 4.733 4.340 0.000 0.000 0.209 238 R C 0.448 176.686 176.300 -0.104 0.000 0.886 238 R CA -0.132 55.935 56.100 -0.056 0.000 1.040 238 R CB 0.816 31.100 30.300 -0.027 0.000 1.114 238 R HN 0.667 nan 8.270 nan 0.000 0.547 239 E N 0.905 121.034 120.200 -0.117 0.000 2.335 239 E HA 0.370 4.720 4.350 0.000 0.000 0.280 239 E C -1.574 174.935 176.600 -0.152 0.000 0.918 239 E CA -0.756 55.553 56.400 -0.151 0.000 0.765 239 E CB 1.899 31.548 29.700 -0.084 0.000 1.218 239 E HN 0.201 nan 8.360 nan 0.000 0.425 240 I N 4.145 124.587 120.570 -0.214 0.000 2.439 240 I HA 0.348 4.518 4.170 0.000 0.000 0.283 240 I C -0.594 175.580 176.117 0.095 0.000 1.023 240 I CA -0.762 60.487 61.300 -0.084 0.000 1.100 240 I CB 1.605 39.503 38.000 -0.170 0.000 1.238 240 I HN 0.288 nan 8.210 nan 0.000 0.445 241 K N 7.077 127.532 120.400 0.093 0.000 2.206 241 K HA 0.581 4.901 4.320 0.000 0.000 0.264 241 K C -1.379 175.301 176.600 0.132 0.000 0.967 241 K CA -0.689 55.633 56.287 0.058 0.000 0.844 241 K CB 1.875 34.363 32.500 -0.020 0.000 1.099 241 K HN 0.481 nan 8.250 nan 0.000 0.441 242 Y N -1.403 118.918 120.300 0.034 0.000 2.524 242 Y HA 0.646 5.196 4.550 0.000 0.000 0.347 242 Y C -0.376 175.533 175.900 0.016 0.000 1.005 242 Y CA -1.090 57.026 58.100 0.026 0.000 1.025 242 Y CB 1.761 40.247 38.460 0.043 0.000 1.275 242 Y HN 0.626 nan 8.280 nan 0.000 0.460 243 S N 0.189 115.936 115.700 0.078 0.000 2.705 243 S HA 0.575 5.046 4.470 0.000 0.000 0.280 243 S C -2.715 171.921 174.600 0.061 0.000 1.174 243 S CA -1.553 56.657 58.200 0.015 0.000 0.823 243 S CB 1.752 64.935 63.200 -0.028 0.000 1.162 243 S HN 0.386 nan 8.310 nan 0.000 0.487 244 P HA 0.102 nan 4.420 nan 0.000 0.218 244 P C 1.436 178.745 177.300 0.015 0.000 1.148 244 P CA 1.712 64.835 63.100 0.039 0.000 0.822 244 P CB -0.357 31.358 31.700 0.025 0.000 0.784 245 G N -2.061 106.737 108.800 -0.003 0.000 2.603 245 G HA2 0.382 4.342 3.960 0.000 0.000 0.214 245 G HA3 0.382 4.342 3.960 0.000 0.000 0.214 245 G C 0.658 175.523 174.900 -0.057 0.000 1.140 245 G CA 0.663 45.747 45.100 -0.027 0.000 0.800 245 G HN 0.552 nan 8.290 nan 0.000 0.533 246 G N -1.814 106.961 108.800 -0.042 0.000 2.335 246 G HA2 0.439 4.399 3.960 0.000 0.000 0.291 246 G HA3 0.439 4.399 3.960 0.000 0.000 0.291 246 G C -2.081 172.818 174.900 -0.000 0.000 1.261 246 G CA 0.028 45.087 45.100 -0.069 0.000 0.871 246 G HN 0.556 nan 8.290 nan 0.000 0.491 247 V N -0.538 119.378 119.914 0.003 0.000 3.049 247 V HA 0.847 4.967 4.120 0.000 0.000 0.309 247 V C -0.412 175.706 176.094 0.040 0.000 1.148 247 V CA -0.604 61.731 62.300 0.058 0.000 0.990 247 V CB 2.207 34.076 31.823 0.076 0.000 1.039 247 V HN 0.979 nan 8.190 nan 0.000 0.430 248 T N 1.993 116.576 114.554 0.048 0.000 2.893 248 T HA 0.716 5.066 4.350 0.000 0.000 0.293 248 T C -1.081 173.644 174.700 0.042 0.000 1.027 248 T CA -0.454 61.668 62.100 0.036 0.000 0.988 248 T CB 1.882 70.755 68.868 0.008 0.000 1.043 248 T HN 0.412 nan 8.240 nan 0.000 0.461 249 V N 3.642 123.594 119.914 0.062 0.000 2.577 249 V HA 0.503 4.623 4.120 0.000 0.000 0.303 249 V C -0.524 175.613 176.094 0.071 0.000 1.042 249 V CA -0.949 61.389 62.300 0.063 0.000 0.872 249 V CB 2.013 33.891 31.823 0.091 0.000 0.998 249 V HN 0.728 nan 8.190 nan 0.000 0.423 250 K N 2.564 122.975 120.400 0.017 0.000 2.221 250 K HA 0.719 5.039 4.320 0.000 0.000 0.258 250 K C -0.139 176.468 176.600 0.013 0.000 0.944 250 K CA -0.615 55.668 56.287 -0.007 0.000 0.823 250 K CB 2.358 34.836 32.500 -0.038 0.000 1.113 250 K HN 0.838 nan 8.250 nan 0.000 0.431 251 T N -1.830 112.739 114.554 0.024 0.000 2.948 251 T HA 0.229 4.579 4.350 0.000 0.000 0.285 251 T C 1.004 175.708 174.700 0.007 0.000 1.019 251 T CA -0.813 61.308 62.100 0.034 0.000 1.013 251 T CB 1.361 70.283 68.868 0.090 0.000 1.117 251 T HN 0.539 nan 8.240 nan 0.000 0.533 252 E N 0.520 120.728 120.200 0.013 0.000 2.153 252 E HA -0.132 4.218 4.350 0.000 0.000 0.194 252 E C 0.880 177.483 176.600 0.004 0.000 0.988 252 E CA 1.336 57.742 56.400 0.011 0.000 0.811 252 E CB -0.082 29.636 29.700 0.029 0.000 0.746 252 E HN 0.796 nan 8.360 nan 0.000 0.466 253 D N -0.237 120.168 120.400 0.007 0.000 2.352 253 D HA -0.046 4.594 4.640 0.000 0.000 0.236 253 D C -0.090 176.199 176.300 -0.019 0.000 1.148 253 D CA -0.054 53.946 54.000 -0.000 0.000 0.844 253 D CB -0.305 40.500 40.800 0.009 0.000 0.933 253 D HN -0.001 nan 8.370 nan 0.000 0.507 254 N N -0.823 117.860 118.700 -0.028 0.000 2.878 254 N HA -0.161 4.579 4.740 0.000 0.000 0.247 254 N C -0.648 174.801 175.510 -0.101 0.000 1.021 254 N CA 0.805 53.822 53.050 -0.054 0.000 0.873 254 N CB -1.783 36.675 38.487 -0.048 0.000 1.128 254 N HN 0.221 nan 8.380 nan 0.000 0.571 255 S N 0.348 115.979 115.700 -0.116 0.000 2.593 255 S HA 0.496 4.966 4.470 0.000 0.000 0.269 255 S C 0.624 174.982 174.600 -0.402 0.000 1.334 255 S CA -0.339 57.688 58.200 -0.289 0.000 1.015 255 S CB 2.340 65.379 63.200 -0.269 0.000 0.912 255 S HN 0.130 nan 8.310 nan 0.000 0.541 256 V N 2.261 121.798 119.914 -0.629 0.000 2.686 256 V HA 0.496 4.616 4.120 0.000 0.000 0.306 256 V C -1.495 174.226 176.094 -0.621 0.000 1.065 256 V CA -0.665 61.368 62.300 -0.444 0.000 0.894 256 V CB 1.134 32.820 31.823 -0.229 0.000 1.004 256 V HN 0.873 nan 8.190 nan 0.000 0.424 257 Y N 1.066 121.351 120.300 -0.025 0.000 2.576 257 Y HA 0.745 5.295 4.550 0.000 0.000 0.346 257 Y C 0.375 176.262 175.900 -0.021 0.000 1.018 257 Y CA -0.724 57.363 58.100 -0.022 0.000 1.050 257 Y CB 2.633 41.079 38.460 -0.023 0.000 1.280 257 Y HN 0.539 nan 8.280 nan 0.000 0.474 258 S N 0.694 116.480 115.700 0.143 0.000 2.568 258 S HA 0.950 5.420 4.470 0.000 0.000 0.293 258 S C -1.050 173.582 174.600 0.053 0.000 1.089 258 S CA -0.644 57.596 58.200 0.067 0.000 0.945 258 S CB 1.952 65.169 63.200 0.029 0.000 1.077 258 S HN 0.835 nan 8.310 nan 0.000 0.485 259 A N 0.796 123.628 122.820 0.020 0.000 2.564 259 A HA 0.622 4.942 4.320 0.000 0.000 0.291 259 A C -0.487 177.056 177.584 -0.068 0.000 1.102 259 A CA -0.566 51.470 52.037 -0.003 0.000 0.660 259 A CB 0.400 19.413 19.000 0.022 0.000 1.283 259 A HN 0.642 nan 8.150 nan 0.000 0.430 260 D N -0.976 119.349 120.400 -0.125 0.000 2.213 260 D HA 0.152 4.792 4.640 0.000 0.000 0.205 260 D C -0.479 175.420 176.300 -0.668 0.000 0.961 260 D CA 2.006 55.758 54.000 -0.414 0.000 0.853 260 D CB 0.126 40.635 40.800 -0.485 0.000 0.967 260 D HN 0.476 nan 8.370 nan 0.000 0.496 261 Y N -1.373 118.944 120.300 0.029 0.000 2.625 261 Y HA 0.436 4.986 4.550 0.000 0.000 0.338 261 Y C -0.563 175.349 175.900 0.019 0.000 1.123 261 Y CA -1.152 56.979 58.100 0.052 0.000 1.046 261 Y CB 2.184 40.662 38.460 0.029 0.000 1.299 261 Y HN -0.374 nan 8.280 nan 0.000 0.464 262 V N 2.567 122.608 119.914 0.212 0.000 2.925 262 V HA 0.746 4.866 4.120 0.000 0.000 0.311 262 V C -1.638 174.478 176.094 0.036 0.000 1.104 262 V CA -0.768 61.575 62.300 0.072 0.000 0.954 262 V CB 2.003 33.842 31.823 0.026 0.000 1.022 262 V HN 0.766 nan 8.190 nan 0.000 0.427 263 M N 6.861 126.441 119.600 -0.032 0.000 2.142 263 M HA 0.645 5.125 4.480 0.000 0.000 0.299 263 M C -1.672 174.572 176.300 -0.094 0.000 0.960 263 M CA -0.175 55.082 55.300 -0.072 0.000 0.920 263 M CB 1.543 34.095 32.600 -0.081 0.000 1.541 263 M HN 0.382 nan 8.290 nan 0.000 0.429 264 V N 4.463 124.282 119.914 -0.159 0.000 2.383 264 V HA 0.489 4.609 4.120 0.000 0.000 0.275 264 V C 0.489 176.611 176.094 0.048 0.000 1.036 264 V CA 0.061 62.326 62.300 -0.058 0.000 0.889 264 V CB 1.011 32.795 31.823 -0.064 0.000 0.985 264 V HN 0.998 nan 8.190 nan 0.000 0.459 265 S N 2.980 118.717 115.700 0.061 0.000 2.730 265 S HA 0.419 4.889 4.470 0.000 0.000 0.244 265 S C 0.668 175.355 174.600 0.145 0.000 1.022 265 S CA 0.230 58.490 58.200 0.100 0.000 1.014 265 S CB 0.418 63.645 63.200 0.046 0.000 0.963 265 S HN 0.954 nan 8.310 nan 0.000 0.540 266 A N 2.498 125.394 122.820 0.126 0.000 2.466 266 A HA 0.575 4.895 4.320 0.000 0.000 0.238 266 A C 0.896 178.549 177.584 0.116 0.000 1.074 266 A CA 0.155 52.245 52.037 0.087 0.000 0.774 266 A CB -0.104 18.934 19.000 0.063 0.000 1.015 266 A HN 1.026 nan 8.150 nan 0.000 0.498 267 S N 1.023 116.758 115.700 0.059 0.000 2.587 267 S HA 0.135 4.605 4.470 0.000 0.000 0.260 267 S C 1.087 175.503 174.600 -0.307 0.000 1.353 267 S CA 0.242 58.420 58.200 -0.035 0.000 0.995 267 S CB 0.247 63.489 63.200 0.070 0.000 0.912 267 S HN 1.351 nan 8.310 nan 0.000 0.568 268 L N 1.973 122.823 121.223 -0.622 0.000 2.083 268 L HA 0.150 4.490 4.340 0.000 0.000 0.209 268 L C 2.342 179.077 176.870 -0.225 0.000 1.083 268 L CA 2.414 56.909 54.840 -0.576 0.000 0.752 268 L CB -1.464 40.346 42.059 -0.415 0.000 0.899 268 L HN 0.956 nan 8.230 nan 0.000 0.433 269 G N -1.101 107.646 108.800 -0.088 0.000 2.422 269 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 269 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 269 G C 1.513 176.416 174.900 0.004 0.000 1.146 269 G CA 0.998 46.106 45.100 0.014 0.000 0.769 269 G HN 0.333 nan 8.290 nan 0.000 0.547 270 V N 0.914 120.821 119.914 -0.011 0.000 2.358 270 V HA -0.102 4.018 4.120 0.000 0.000 0.246 270 V C 2.901 178.996 176.094 0.001 0.000 1.047 270 V CA 1.371 63.672 62.300 0.002 0.000 1.035 270 V CB -0.361 31.465 31.823 0.006 0.000 0.658 270 V HN 0.350 nan 8.190 nan 0.000 0.452 271 L N -0.589 120.606 121.223 -0.046 0.000 2.083 271 L HA -0.215 4.125 4.340 0.000 0.000 0.209 271 L C 2.523 179.318 176.870 -0.124 0.000 1.083 271 L CA 1.496 56.306 54.840 -0.049 0.000 0.752 271 L CB -0.560 41.407 42.059 -0.153 0.000 0.899 271 L HN 0.374 nan 8.230 nan 0.000 0.433 272 Q N -0.555 119.142 119.800 -0.172 0.000 2.436 272 Q HA -0.092 4.249 4.340 0.000 0.000 0.209 272 Q C 2.027 178.109 176.000 0.137 0.000 0.965 272 Q CA 1.270 56.957 55.803 -0.193 0.000 0.910 272 Q CB 0.098 28.764 28.738 -0.120 0.000 0.980 272 Q HN 0.550 nan 8.270 nan 0.000 0.491 273 S N -0.987 114.763 115.700 0.085 0.000 2.556 273 S HA 0.040 4.510 4.470 0.000 0.000 0.216 273 S C 0.018 174.672 174.600 0.090 0.000 0.970 273 S CA 0.026 58.284 58.200 0.096 0.000 0.912 273 S CB 0.382 63.606 63.200 0.039 0.000 0.790 273 S HN 0.188 nan 8.310 nan 0.000 0.504 274 D N 0.008 120.474 120.400 0.109 0.000 3.012 274 D HA -0.132 4.508 4.640 0.000 0.000 0.222 274 D C 0.482 176.814 176.300 0.054 0.000 1.167 274 D CA 0.811 54.872 54.000 0.102 0.000 0.854 274 D CB -1.704 39.156 40.800 0.099 0.000 1.107 274 D HN 0.487 nan 8.370 nan 0.000 0.421 275 L N -0.115 121.130 121.223 0.037 0.000 2.093 275 L HA 0.100 4.440 4.340 0.000 0.000 0.208 275 L C 0.808 177.671 176.870 -0.011 0.000 1.085 275 L CA 1.547 56.394 54.840 0.012 0.000 0.755 275 L CB 0.050 42.120 42.059 0.020 0.000 0.904 275 L HN 0.204 nan 8.230 nan 0.000 0.435 276 I N 1.017 121.572 120.570 -0.025 0.000 2.315 276 I HA 0.182 4.352 4.170 0.000 0.000 0.291 276 I C 0.047 176.040 176.117 -0.207 0.000 1.006 276 I CA -0.240 60.962 61.300 -0.163 0.000 1.265 276 I CB 1.121 38.952 38.000 -0.281 0.000 1.387 276 I HN 0.226 nan 8.210 nan 0.000 0.475 277 Q N 6.327 126.005 119.800 -0.203 0.000 2.274 277 Q HA 0.388 4.728 4.340 0.000 0.000 0.256 277 Q C -1.557 174.305 176.000 -0.229 0.000 0.927 277 Q CA -0.415 55.322 55.803 -0.109 0.000 0.939 277 Q CB 0.943 29.650 28.738 -0.053 0.000 1.201 277 Q HN 0.448 nan 8.270 nan 0.000 0.426 278 F N 2.873 122.870 119.950 0.078 0.000 2.399 278 F HA 0.447 4.974 4.527 0.000 0.000 0.334 278 F C 0.201 176.070 175.800 0.114 0.000 1.097 278 F CA -0.485 57.604 58.000 0.148 0.000 1.076 278 F CB 1.554 40.666 39.000 0.186 0.000 1.162 278 F HN 0.401 nan 8.300 nan 0.000 0.495 279 K N 5.207 125.749 120.400 0.237 0.000 2.637 279 K HA 0.351 4.671 4.320 0.000 0.000 0.248 279 K C -2.843 173.576 176.600 -0.301 0.000 0.971 279 K CA -2.079 54.210 56.287 0.004 0.000 0.858 279 K CB 1.802 34.286 32.500 -0.026 0.000 1.170 279 K HN 0.191 nan 8.250 nan 0.000 0.443 280 P HA 0.024 nan 4.420 nan 0.000 0.272 280 P C -0.844 176.511 177.300 0.092 0.000 1.240 280 P CA -0.257 62.756 63.100 -0.145 0.000 0.791 280 P CB 0.736 32.334 31.700 -0.170 0.000 0.978 281 K N 0.830 121.283 120.400 0.088 0.000 2.527 281 K HA 0.069 4.389 4.320 0.000 0.000 0.278 281 K C 0.480 177.133 176.600 0.088 0.000 0.981 281 K CA -0.051 56.307 56.287 0.118 0.000 1.009 281 K CB -0.146 32.385 32.500 0.051 0.000 0.895 281 K HN 0.390 nan 8.250 nan 0.000 0.493 282 L N 4.354 125.579 121.223 0.004 0.000 2.483 282 L HA 0.075 4.415 4.340 0.000 0.000 0.275 282 L C -1.774 174.943 176.870 -0.254 0.000 1.220 282 L CA -1.751 52.969 54.840 -0.201 0.000 0.833 282 L CB -0.160 41.635 42.059 -0.439 0.000 1.102 282 L HN 0.447 nan 8.230 nan 0.000 0.490 283 P HA 0.039 nan 4.420 nan 0.000 0.269 283 P C 0.558 177.556 177.300 -0.502 0.000 1.209 283 P CA -0.157 62.671 63.100 -0.454 0.000 0.776 283 P CB 0.511 31.710 31.700 -0.834 0.000 0.876 284 T N 0.878 115.290 114.554 -0.238 0.000 2.737 284 T HA -0.154 4.196 4.350 0.000 0.000 0.269 284 T C 1.508 176.146 174.700 -0.104 0.000 1.040 284 T CA 1.482 63.509 62.100 -0.121 0.000 1.142 284 T CB -0.515 68.353 68.868 0.001 0.000 0.861 284 T HN 0.635 nan 8.240 nan 0.000 0.456 285 W N 2.273 123.555 121.300 -0.030 0.000 2.374 285 W HA -0.036 4.624 4.660 0.000 0.000 0.288 285 W C 1.931 178.386 176.519 -0.106 0.000 1.218 285 W CA 1.103 58.419 57.345 -0.048 0.000 1.245 285 W CB -0.726 28.711 29.460 -0.037 0.000 1.126 285 W HN 0.164 nan 8.180 nan 0.000 0.545 286 K N 1.819 121.702 120.400 -0.861 0.000 2.062 286 K HA -0.087 4.233 4.320 0.000 0.000 0.205 286 K C 1.933 178.261 176.600 -0.454 0.000 1.051 286 K CA 2.200 57.965 56.287 -0.871 0.000 0.941 286 K CB -0.845 30.791 32.500 -1.441 0.000 0.719 286 K HN 0.036 nan 8.250 nan 0.000 0.440 287 V N 1.603 121.300 119.914 -0.361 0.000 2.332 287 V HA -0.228 3.892 4.120 0.000 0.000 0.248 287 V C 2.425 178.517 176.094 -0.004 0.000 1.055 287 V CA 2.148 64.360 62.300 -0.147 0.000 1.038 287 V CB -0.505 31.290 31.823 -0.047 0.000 0.651 287 V HN 0.324 nan 8.190 nan 0.000 0.450 288 R N -0.004 120.498 120.500 0.004 0.000 2.092 288 R HA -0.062 4.278 4.340 0.000 0.000 0.231 288 R C 2.433 178.758 176.300 0.041 0.000 1.119 288 R CA 1.326 57.470 56.100 0.073 0.000 0.970 288 R CB -0.544 29.803 30.300 0.079 0.000 0.864 288 R HN 0.539 nan 8.270 nan 0.000 0.440 289 A N 1.327 124.133 122.820 -0.023 0.000 1.933 289 A HA -0.132 4.188 4.320 0.000 0.000 0.218 289 A C 2.124 179.635 177.584 -0.122 0.000 1.175 289 A CA 1.122 53.126 52.037 -0.056 0.000 0.628 289 A CB -0.415 18.529 19.000 -0.093 0.000 0.814 289 A HN 0.165 nan 8.150 nan 0.000 0.444 290 I N -1.990 118.440 120.570 -0.233 0.000 2.179 290 I HA -0.285 3.885 4.170 0.000 0.000 0.242 290 I C 2.257 178.187 176.117 -0.312 0.000 1.088 290 I CA 1.498 62.586 61.300 -0.353 0.000 1.357 290 I CB -0.372 37.304 38.000 -0.540 0.000 1.051 290 I HN 0.423 nan 8.210 nan 0.000 0.409 291 Y N 0.512 120.789 120.300 -0.039 0.000 2.439 291 Y HA -0.139 4.411 4.550 0.000 0.000 0.292 291 Y C 2.574 178.483 175.900 0.017 0.000 1.130 291 Y CA 0.789 58.885 58.100 -0.007 0.000 1.254 291 Y CB -0.213 38.240 38.460 -0.012 0.000 1.000 291 Y HN 0.204 nan 8.280 nan 0.000 0.554 292 Q N -0.952 118.925 119.800 0.129 0.000 2.311 292 Q HA -0.058 4.282 4.340 0.000 0.000 0.203 292 Q C 0.169 176.216 176.000 0.078 0.000 0.954 292 Q CA 0.328 56.191 55.803 0.100 0.000 0.885 292 Q CB 0.054 28.848 28.738 0.092 0.000 0.963 292 Q HN 0.298 nan 8.270 nan 0.000 0.471 293 F N 1.604 121.509 119.950 -0.075 0.000 2.406 293 F HA 0.064 4.591 4.527 0.000 0.000 0.327 293 F C 0.043 175.810 175.800 -0.055 0.000 1.153 293 F CA -0.450 57.489 58.000 -0.101 0.000 1.218 293 F CB 0.825 39.742 39.000 -0.138 0.000 1.215 293 F HN -0.133 nan 8.300 nan 0.000 0.570 294 D N 3.491 123.737 120.400 -0.258 0.000 2.168 294 D HA 0.249 4.889 4.640 0.000 0.000 0.246 294 D C -0.715 175.602 176.300 0.030 0.000 1.050 294 D CA -0.214 53.728 54.000 -0.096 0.000 0.857 294 D CB 1.629 42.330 40.800 -0.166 0.000 1.169 294 D HN 0.329 nan 8.370 nan 0.000 0.453 295 M N 2.708 122.332 119.600 0.040 0.000 2.055 295 M HA 0.501 4.981 4.480 0.000 0.000 0.347 295 M C -0.664 175.621 176.300 -0.024 0.000 1.123 295 M CA -0.433 54.893 55.300 0.044 0.000 1.035 295 M CB 0.625 33.263 32.600 0.063 0.000 1.484 295 M HN 0.380 nan 8.290 nan 0.000 0.428 296 A N 4.164 126.924 122.820 -0.099 0.000 2.272 296 A HA 0.793 5.113 4.320 0.000 0.000 0.275 296 A C -0.903 176.509 177.584 -0.287 0.000 1.096 296 A CA -0.649 51.267 52.037 -0.202 0.000 0.822 296 A CB 0.711 19.566 19.000 -0.242 0.000 1.088 296 A HN 0.702 nan 8.150 nan 0.000 0.495 297 V N 0.095 119.865 119.914 -0.241 0.000 2.577 297 V HA 0.390 4.510 4.120 0.000 0.000 0.303 297 V C -1.333 174.721 176.094 -0.067 0.000 1.042 297 V CA -0.255 61.959 62.300 -0.143 0.000 0.872 297 V CB 1.251 33.029 31.823 -0.076 0.000 0.998 297 V HN 0.785 nan 8.190 nan 0.000 0.423 298 Y N 2.811 122.993 120.300 -0.197 0.000 2.332 298 Y HA 0.608 5.158 4.550 0.000 0.000 0.326 298 Y C 0.014 175.971 175.900 0.095 0.000 0.978 298 Y CA -0.205 57.870 58.100 -0.042 0.000 1.205 298 Y CB 1.774 40.205 38.460 -0.049 0.000 1.131 298 Y HN 0.659 nan 8.280 nan 0.000 0.462 299 T N 6.688 121.267 114.554 0.042 0.000 2.756 299 T HA 0.314 4.664 4.350 0.000 0.000 0.290 299 T C -0.632 174.062 174.700 -0.010 0.000 0.985 299 T CA -0.820 61.350 62.100 0.117 0.000 0.955 299 T CB 0.479 69.404 68.868 0.095 0.000 0.930 299 T HN 0.487 nan 8.240 nan 0.000 0.451 300 K N 3.734 124.198 120.400 0.107 0.000 2.250 300 K HA 0.376 4.696 4.320 0.000 0.000 0.280 300 K C -0.319 176.183 176.600 -0.163 0.000 1.098 300 K CA -0.265 55.986 56.287 -0.060 0.000 0.916 300 K CB 0.547 33.116 32.500 0.115 0.000 1.209 300 K HN 0.571 nan 8.250 nan 0.000 0.461 301 I N 4.399 124.831 120.570 -0.230 0.000 2.301 301 I HA 0.174 4.344 4.170 0.000 0.000 0.292 301 I C -0.227 175.718 176.117 -0.286 0.000 1.046 301 I CA -0.532 60.670 61.300 -0.163 0.000 1.282 301 I CB 0.171 38.114 38.000 -0.094 0.000 1.409 301 I HN 0.304 nan 8.210 nan 0.000 0.484 302 F N 6.776 126.589 119.950 -0.229 0.000 2.385 302 F HA 0.565 5.092 4.527 0.000 0.000 0.336 302 F C 0.038 175.652 175.800 -0.311 0.000 1.100 302 F CA -0.455 57.330 58.000 -0.359 0.000 1.116 302 F CB 1.056 39.531 39.000 -0.874 0.000 1.166 302 F HN 0.197 nan 8.300 nan 0.000 0.511 303 L N 2.787 124.123 121.223 0.188 0.000 2.408 303 L HA 0.513 4.853 4.340 0.000 0.000 0.268 303 L C -0.825 176.188 176.870 0.239 0.000 0.986 303 L CA -0.953 53.986 54.840 0.165 0.000 0.820 303 L CB 2.187 44.263 42.059 0.028 0.000 1.303 303 L HN 0.406 nan 8.230 nan 0.000 0.411 304 K N 2.227 122.681 120.400 0.089 0.000 2.244 304 K HA 0.731 5.051 4.320 0.000 0.000 0.260 304 K C -1.664 174.798 176.600 -0.229 0.000 0.951 304 K CA -0.072 56.230 56.287 0.025 0.000 0.826 304 K CB 0.960 33.380 32.500 -0.133 0.000 1.108 304 K HN 0.280 nan 8.250 nan 0.000 0.433 305 F N 4.659 124.783 119.950 0.290 0.000 2.561 305 F HA 0.428 4.955 4.527 0.000 0.000 0.321 305 F C -1.308 174.610 175.800 0.195 0.000 1.065 305 F CA -2.036 56.139 58.000 0.291 0.000 0.934 305 F CB 2.104 41.396 39.000 0.487 0.000 1.215 305 F HN 0.521 nan 8.300 nan 0.000 0.471 306 P HA -0.075 nan 4.420 nan 0.000 0.223 306 P C -0.521 176.871 177.300 0.154 0.000 1.151 306 P CA 1.231 64.447 63.100 0.193 0.000 0.787 306 P CB 0.518 32.307 31.700 0.148 0.000 0.788 307 R N -2.027 118.586 120.500 0.188 0.000 2.728 307 R HA 0.452 4.792 4.340 0.000 0.000 0.274 307 R C -0.958 175.289 176.300 -0.089 0.000 1.030 307 R CA -1.153 54.966 56.100 0.031 0.000 0.876 307 R CB 0.890 31.182 30.300 -0.013 0.000 1.259 307 R HN -0.308 nan 8.270 nan 0.000 0.468 308 K N 1.277 121.411 120.400 -0.444 0.000 2.205 308 K HA 0.228 4.548 4.320 0.000 0.000 0.279 308 K C -0.688 175.283 176.600 -1.048 0.000 1.027 308 K CA -0.443 55.079 56.287 -1.276 0.000 0.932 308 K CB 0.488 32.261 32.500 -1.212 0.000 1.032 308 K HN 0.656 nan 8.250 nan 0.000 0.466 309 F N 1.031 120.279 119.950 -1.170 0.000 2.899 309 F HA 0.336 4.863 4.527 0.000 0.000 0.337 309 F C -0.693 174.594 175.800 -0.855 0.000 1.129 309 F CA -1.289 56.267 58.000 -0.739 0.000 1.128 309 F CB -0.435 38.248 39.000 -0.528 0.000 1.154 309 F HN 0.386 nan 8.300 nan 0.000 0.531 310 W N 0.930 121.488 121.300 -1.236 0.000 2.576 310 W HA 0.881 5.541 4.660 0.000 0.000 0.360 310 W C -2.925 173.221 176.519 -0.621 0.000 1.109 310 W CA -2.989 53.633 57.345 -1.205 0.000 1.237 310 W CB -0.490 28.260 29.460 -1.184 0.000 1.369 310 W HN -0.348 nan 8.180 nan 0.000 0.609 311 P HA 0.174 nan 4.420 nan 0.000 0.272 311 P C -0.912 176.348 177.300 -0.066 0.000 1.223 311 P CA -0.025 62.999 63.100 -0.126 0.000 0.784 311 P CB 0.869 32.548 31.700 -0.036 0.000 0.923 312 E N 0.133 120.272 120.200 -0.101 0.000 2.367 312 E HA 0.701 5.051 4.350 0.000 0.000 0.273 312 E C -0.312 176.234 176.600 -0.091 0.000 0.903 312 E CA -0.839 55.520 56.400 -0.069 0.000 0.764 312 E CB 2.134 31.784 29.700 -0.083 0.000 1.252 312 E HN 0.683 nan 8.360 nan 0.000 0.446 313 G N 1.460 110.200 108.800 -0.099 0.000 2.315 313 G HA2 -0.097 3.863 3.960 0.000 0.000 0.296 313 G HA3 -0.097 3.863 3.960 0.000 0.000 0.296 313 G C -1.249 173.558 174.900 -0.155 0.000 1.289 313 G CA -0.946 44.086 45.100 -0.114 0.000 0.996 313 G HN 0.447 nan 8.290 nan 0.000 0.487 314 K N 0.659 120.946 120.400 -0.187 0.000 2.436 314 K HA 0.410 4.730 4.320 0.000 0.000 0.282 314 K C 1.397 177.715 176.600 -0.471 0.000 1.044 314 K CA 1.334 57.430 56.287 -0.317 0.000 1.028 314 K CB -0.179 32.141 32.500 -0.300 0.000 0.919 314 K HN 2.396 nan 8.250 nan 0.000 0.474 315 G N 4.125 112.580 108.800 -0.575 0.000 2.155 315 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 315 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 315 G C 0.654 175.504 174.900 -0.083 0.000 0.983 315 G CA 0.216 45.034 45.100 -0.470 0.000 0.676 315 G HN 0.683 nan 8.290 nan 0.000 0.528 316 R N 0.148 120.588 120.500 -0.099 0.000 2.300 316 R HA 0.200 4.540 4.340 0.000 0.000 0.199 316 R C 1.941 178.238 176.300 -0.005 0.000 0.920 316 R CA 0.782 56.870 56.100 -0.020 0.000 1.046 316 R CB -0.277 29.987 30.300 -0.059 0.000 0.984 316 R HN 0.745 nan 8.270 nan 0.000 0.493 317 E N 0.017 120.142 120.200 -0.126 0.000 2.085 317 E HA -0.121 4.229 4.350 0.000 0.000 0.194 317 E C -0.556 175.767 176.600 -0.462 0.000 0.994 317 E CA 1.021 57.178 56.400 -0.405 0.000 0.801 317 E CB 0.137 29.422 29.700 -0.690 0.000 0.743 317 E HN 0.087 nan 8.360 nan 0.000 0.453 318 F N 0.068 120.133 119.950 0.192 0.000 2.469 318 F HA 0.392 4.919 4.527 0.000 0.000 0.332 318 F C -0.367 175.676 175.800 0.406 0.000 1.103 318 F CA -1.190 56.961 58.000 0.253 0.000 0.979 318 F CB 1.404 40.565 39.000 0.268 0.000 1.137 318 F HN -0.080 nan 8.300 nan 0.000 0.463 319 F N 1.029 121.187 119.950 0.346 0.000 2.631 319 F HA 0.856 5.383 4.527 0.000 0.000 0.308 319 F C -2.125 173.911 175.800 0.392 0.000 1.097 319 F CA -1.410 56.797 58.000 0.346 0.000 0.952 319 F CB 1.383 40.609 39.000 0.377 0.000 1.307 319 F HN 0.179 nan 8.300 nan 0.000 0.450 320 L N 2.197 123.727 121.223 0.513 0.000 2.354 320 L HA 0.476 4.816 4.340 0.000 0.000 0.269 320 L C -1.646 175.559 176.870 0.559 0.000 1.005 320 L CA -1.211 53.876 54.840 0.411 0.000 0.819 320 L CB 2.316 44.512 42.059 0.228 0.000 1.311 320 L HN 0.730 nan 8.230 nan 0.000 0.423 321 Y N 1.644 122.159 120.300 0.359 0.000 2.356 321 Y HA 0.569 5.119 4.550 0.000 0.000 0.334 321 Y C 0.054 176.105 175.900 0.251 0.000 0.958 321 Y CA -1.392 56.900 58.100 0.320 0.000 1.196 321 Y CB 1.585 40.256 38.460 0.352 0.000 1.137 321 Y HN 0.576 nan 8.280 nan 0.000 0.485 322 A N 5.107 127.846 122.820 -0.135 0.000 3.037 322 A HA 0.328 4.648 4.320 0.000 0.000 0.272 322 A C 0.506 177.862 177.584 -0.381 0.000 1.723 322 A CA 0.051 52.003 52.037 -0.141 0.000 1.413 322 A CB -0.926 18.137 19.000 0.105 0.000 1.112 322 A HN 0.657 nan 8.150 nan 0.000 0.606 323 S N 0.850 116.274 115.700 -0.459 0.000 2.585 323 S HA 0.211 4.681 4.470 0.000 0.000 0.273 323 S C 1.610 176.156 174.600 -0.090 0.000 1.339 323 S CA 0.111 58.135 58.200 -0.294 0.000 1.028 323 S CB 0.555 63.780 63.200 0.042 0.000 0.906 323 S HN 1.118 nan 8.310 nan 0.000 0.528 324 S N 2.999 118.676 115.700 -0.038 0.000 2.561 324 S HA 0.061 4.531 4.470 0.000 0.000 0.225 324 S C 0.745 175.337 174.600 -0.014 0.000 0.977 324 S CA -0.002 58.191 58.200 -0.013 0.000 0.926 324 S CB -0.200 62.999 63.200 -0.001 0.000 0.769 324 S HN 0.715 nan 8.310 nan 0.000 0.533 325 R N 2.016 122.506 120.500 -0.017 0.000 2.215 325 R HA 0.314 4.654 4.340 0.000 0.000 0.337 325 R C -0.165 176.142 176.300 0.012 0.000 1.010 325 R CA -0.708 55.374 56.100 -0.029 0.000 0.871 325 R CB 0.542 30.763 30.300 -0.132 0.000 1.134 325 R HN 0.245 nan 8.270 nan 0.000 0.477 326 R N 2.853 123.359 120.500 0.010 0.000 2.504 326 R HA -0.028 4.312 4.340 0.000 0.000 0.291 326 R C 0.522 176.803 176.300 -0.032 0.000 0.974 326 R CA 1.820 57.927 56.100 0.012 0.000 1.077 326 R CB 0.191 30.529 30.300 0.063 0.000 0.926 326 R HN 1.005 nan 8.270 nan 0.000 0.407 327 G N 3.164 111.820 108.800 -0.240 0.000 2.162 327 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 327 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 327 G C -0.410 174.287 174.900 -0.338 0.000 0.976 327 G CA 0.360 45.101 45.100 -0.599 0.000 0.655 327 G HN 0.706 nan 8.290 nan 0.000 0.533 328 Y N 1.160 121.305 120.300 -0.258 0.000 2.539 328 Y HA 0.452 5.002 4.550 0.000 0.000 0.352 328 Y C 1.102 176.988 175.900 -0.023 0.000 1.004 328 Y CA -0.788 57.200 58.100 -0.187 0.000 1.278 328 Y CB -0.480 37.975 38.460 -0.009 0.000 1.136 328 Y HN 0.364 nan 8.280 nan 0.000 0.528 329 Y N 3.013 123.105 120.300 -0.347 0.000 2.973 329 Y HA -0.326 4.224 4.550 0.000 0.000 0.210 329 Y C 1.564 177.439 175.900 -0.042 0.000 1.191 329 Y CA 0.509 58.428 58.100 -0.301 0.000 0.991 329 Y CB -1.103 37.178 38.460 -0.299 0.000 1.231 329 Y HN 0.849 nan 8.280 nan 0.000 0.504 330 G N -0.655 108.082 108.800 -0.105 0.000 2.539 330 G HA2 0.218 4.178 3.960 0.000 0.000 0.215 330 G HA3 0.218 4.178 3.960 0.000 0.000 0.215 330 G C 0.187 175.103 174.900 0.027 0.000 1.141 330 G CA 0.632 45.736 45.100 0.005 0.000 0.806 330 G HN 0.197 nan 8.290 nan 0.000 0.533 331 V N 0.722 120.500 119.914 -0.226 0.000 2.378 331 V HA 0.505 4.625 4.120 0.000 0.000 0.288 331 V C -1.173 174.635 176.094 -0.476 0.000 1.016 331 V CA -1.007 61.147 62.300 -0.244 0.000 0.840 331 V CB 0.985 32.578 31.823 -0.383 0.000 0.994 331 V HN 0.289 nan 8.190 nan 0.000 0.431 332 W N 2.743 123.807 121.300 -0.393 0.000 2.639 332 W HA 0.748 5.408 4.660 0.000 0.000 0.347 332 W C 0.010 176.181 176.519 -0.580 0.000 1.067 332 W CA -0.426 56.495 57.345 -0.707 0.000 1.218 332 W CB 1.584 30.000 29.460 -1.741 0.000 1.393 332 W HN 0.460 nan 8.180 nan 0.000 0.557 333 Q N 2.014 121.650 119.800 -0.273 0.000 2.331 333 Q HA 0.353 4.693 4.340 0.000 0.000 0.272 333 Q C -1.216 174.404 176.000 -0.634 0.000 1.062 333 Q CA -0.757 54.808 55.803 -0.397 0.000 0.806 333 Q CB 2.180 30.727 28.738 -0.319 0.000 1.312 333 Q HN 0.548 nan 8.270 nan 0.000 0.431 334 E N 1.987 121.827 120.200 -0.600 0.000 2.207 334 E HA 0.359 4.709 4.350 0.000 0.000 0.270 334 E C -1.196 174.984 176.600 -0.699 0.000 0.927 334 E CA -0.595 55.464 56.400 -0.568 0.000 0.799 334 E CB 0.832 30.356 29.700 -0.294 0.000 1.172 334 E HN 0.521 nan 8.360 nan 0.000 0.404 335 F N 1.338 121.267 119.950 -0.035 0.000 2.983 335 F HA 0.178 4.705 4.527 0.000 0.000 0.307 335 F C 1.211 176.941 175.800 -0.117 0.000 1.218 335 F CA -0.430 57.502 58.000 -0.114 0.000 1.323 335 F CB 0.202 39.261 39.000 0.098 0.000 0.989 335 F HN 0.675 nan 8.300 nan 0.000 0.509 336 E N 0.314 120.507 120.200 -0.012 0.000 2.171 336 E HA -0.233 4.117 4.350 0.000 0.000 0.197 336 E C 1.364 177.880 176.600 -0.140 0.000 0.997 336 E CA 1.408 57.789 56.400 -0.032 0.000 0.810 336 E CB -0.155 29.511 29.700 -0.056 0.000 0.738 336 E HN 0.485 nan 8.360 nan 0.000 0.467 337 K N 0.167 120.373 120.400 -0.322 0.000 2.168 337 K HA -0.001 4.319 4.320 0.000 0.000 0.201 337 K C 2.261 178.496 176.600 -0.608 0.000 1.049 337 K CA 0.891 56.844 56.287 -0.557 0.000 0.974 337 K CB 0.085 31.947 32.500 -1.063 0.000 0.792 337 K HN 0.002 nan 8.250 nan 0.000 0.463 338 Q N -0.103 119.319 119.800 -0.629 0.000 2.046 338 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 338 Q C 0.090 175.736 176.000 -0.591 0.000 0.975 338 Q CA 1.401 56.796 55.803 -0.681 0.000 0.836 338 Q CB 0.143 28.247 28.738 -1.058 0.000 0.896 338 Q HN 0.360 nan 8.270 nan 0.000 0.428 339 Y N 0.104 120.434 120.300 0.051 0.000 2.470 339 Y HA 0.339 4.889 4.550 0.000 0.000 0.352 339 Y C -2.222 173.734 175.900 0.094 0.000 0.967 339 Y CA -2.837 55.301 58.100 0.063 0.000 1.121 339 Y CB 0.506 38.986 38.460 0.032 0.000 1.149 339 Y HN 0.018 nan 8.280 nan 0.000 0.641 340 P HA -0.087 nan 4.420 nan 0.000 0.262 340 P C 0.081 177.453 177.300 0.120 0.000 1.182 340 P CA 0.855 64.017 63.100 0.104 0.000 0.761 340 P CB 0.837 32.567 31.700 0.050 0.000 0.795 341 D N 1.079 121.546 120.400 0.112 0.000 2.978 341 D HA -0.228 4.412 4.640 0.000 0.000 0.205 341 D C 1.175 177.553 176.300 0.130 0.000 1.093 341 D CA 1.779 55.834 54.000 0.092 0.000 1.006 341 D CB -1.631 39.199 40.800 0.050 0.000 1.116 341 D HN 0.545 nan 8.370 nan 0.000 0.419 342 A N 0.300 123.235 122.820 0.192 0.000 2.119 342 A HA -0.034 4.286 4.320 0.000 0.000 0.216 342 A C 1.030 178.770 177.584 0.260 0.000 1.152 342 A CA 1.156 53.304 52.037 0.186 0.000 0.708 342 A CB 0.072 19.179 19.000 0.177 0.000 0.805 342 A HN 0.271 nan 8.150 nan 0.000 0.460 343 N N -1.409 117.513 118.700 0.370 0.000 2.780 343 N HA -0.123 4.617 4.740 0.000 0.000 0.248 343 N C -0.538 175.379 175.510 0.678 0.000 1.102 343 N CA 1.023 54.416 53.050 0.572 0.000 0.697 343 N CB -1.847 36.886 38.487 0.410 0.000 1.028 343 N HN 0.256 nan 8.380 nan 0.000 0.554 344 V N 0.680 120.938 119.914 0.574 0.000 2.612 344 V HA 0.620 4.740 4.120 0.000 0.000 0.301 344 V C 0.737 177.097 176.094 0.444 0.000 1.046 344 V CA -0.578 62.055 62.300 0.555 0.000 0.946 344 V CB 2.327 34.487 31.823 0.563 0.000 1.003 344 V HN 0.132 nan 8.190 nan 0.000 0.459 345 L N 3.870 125.330 121.223 0.396 0.000 2.350 345 L HA 0.658 4.998 4.340 0.000 0.000 0.260 345 L C -1.339 175.722 176.870 0.319 0.000 1.015 345 L CA -0.862 54.096 54.840 0.198 0.000 0.821 345 L CB 2.223 44.361 42.059 0.133 0.000 1.370 345 L HN 0.441 nan 8.230 nan 0.000 0.416 346 L N 2.217 123.523 121.223 0.137 0.000 2.372 346 L HA 0.646 4.987 4.340 0.000 0.000 0.274 346 L C -1.246 175.424 176.870 -0.332 0.000 0.988 346 L CA -0.366 54.409 54.840 -0.108 0.000 0.833 346 L CB 1.808 43.888 42.059 0.035 0.000 1.236 346 L HN 0.316 nan 8.230 nan 0.000 0.410 347 V N 4.955 124.519 119.914 -0.584 0.000 2.483 347 V HA 0.698 4.818 4.120 0.000 0.000 0.295 347 V C -0.271 175.515 176.094 -0.514 0.000 1.035 347 V CA 0.050 61.757 62.300 -0.990 0.000 0.896 347 V CB 2.054 32.864 31.823 -1.690 0.000 0.986 347 V HN 0.937 nan 8.190 nan 0.000 0.447 348 T N 6.479 120.790 114.554 -0.404 0.000 2.823 348 T HA 0.678 5.028 4.350 0.000 0.000 0.279 348 T C -0.436 174.142 174.700 -0.205 0.000 0.998 348 T CA -0.250 61.695 62.100 -0.259 0.000 0.994 348 T CB 1.422 70.210 68.868 -0.133 0.000 0.960 348 T HN 1.008 nan 8.240 nan 0.000 0.448 349 V N 0.613 120.417 119.914 -0.184 0.000 3.141 349 V HA 1.024 5.145 4.120 0.000 0.000 0.312 349 V C -0.261 175.805 176.094 -0.047 0.000 1.157 349 V CA -0.904 61.339 62.300 -0.094 0.000 1.041 349 V CB 1.855 33.571 31.823 -0.179 0.000 1.071 349 V HN 1.022 nan 8.190 nan 0.000 0.441 350 T N -2.265 112.325 114.554 0.061 0.000 2.778 350 T HA 0.648 4.998 4.350 0.000 0.000 0.293 350 T C 0.061 174.766 174.700 0.008 0.000 1.144 350 T CA 0.493 62.615 62.100 0.038 0.000 1.010 350 T CB 1.515 70.431 68.868 0.080 0.000 1.325 350 T HN 1.571 nan 8.240 nan 0.000 0.515 351 D N 0.411 120.786 120.400 -0.042 0.000 3.740 351 D HA -0.280 4.360 4.640 0.000 0.000 0.147 351 D C 1.296 177.524 176.300 -0.120 0.000 0.885 351 D CA 2.254 56.204 54.000 -0.084 0.000 1.051 351 D CB -1.040 39.751 40.800 -0.016 0.000 0.480 351 D HN 0.839 nan 8.370 nan 0.000 0.469 352 E N -0.325 119.830 120.200 -0.075 0.000 2.110 352 E HA -0.183 4.167 4.350 0.000 0.000 0.193 352 E C 1.966 178.523 176.600 -0.072 0.000 0.988 352 E CA 1.190 57.538 56.400 -0.086 0.000 0.804 352 E CB -0.113 29.562 29.700 -0.041 0.000 0.745 352 E HN 0.341 nan 8.360 nan 0.000 0.458 353 E N 0.297 120.469 120.200 -0.046 0.000 2.106 353 E HA -0.099 4.251 4.350 0.000 0.000 0.192 353 E C 2.207 178.771 176.600 -0.059 0.000 0.984 353 E CA 0.588 56.953 56.400 -0.059 0.000 0.806 353 E CB -0.077 29.555 29.700 -0.113 0.000 0.750 353 E HN 0.061 nan 8.360 nan 0.000 0.458 354 S N 0.693 116.355 115.700 -0.063 0.000 2.356 354 S HA -0.113 4.357 4.470 0.000 0.000 0.223 354 S C 1.913 176.487 174.600 -0.042 0.000 1.032 354 S CA 0.909 59.089 58.200 -0.033 0.000 1.005 354 S CB -0.087 63.091 63.200 -0.037 0.000 0.867 354 S HN 0.242 nan 8.310 nan 0.000 0.449 355 R N 0.714 121.094 120.500 -0.199 0.000 2.096 355 R HA -0.005 4.336 4.340 0.000 0.000 0.235 355 R C 2.585 178.879 176.300 -0.009 0.000 1.127 355 R CA 1.062 56.977 56.100 -0.310 0.000 0.968 355 R CB -0.233 29.661 30.300 -0.676 0.000 0.861 355 R HN 0.311 nan 8.270 nan 0.000 0.440 356 R N 1.056 121.551 120.500 -0.009 0.000 2.066 356 R HA -0.076 4.264 4.340 0.000 0.000 0.232 356 R C 2.148 178.509 176.300 0.102 0.000 1.131 356 R CA 1.319 57.453 56.100 0.057 0.000 0.955 356 R CB -0.157 30.167 30.300 0.041 0.000 0.851 356 R HN 0.161 nan 8.270 nan 0.000 0.432 357 I N 0.832 121.455 120.570 0.089 0.000 2.315 357 I HA -0.206 3.964 4.170 0.000 0.000 0.248 357 I C 1.929 178.132 176.117 0.144 0.000 1.117 357 I CA 1.271 62.641 61.300 0.116 0.000 1.404 357 I CB -0.201 37.856 38.000 0.096 0.000 1.071 357 I HN 0.302 nan 8.210 nan 0.000 0.419 358 E N 0.467 120.778 120.200 0.185 0.000 2.265 358 E HA -0.237 4.113 4.350 0.000 0.000 0.196 358 E C 1.662 178.379 176.600 0.195 0.000 0.996 358 E CA 0.819 57.352 56.400 0.221 0.000 0.832 358 E CB -0.047 29.872 29.700 0.365 0.000 0.756 358 E HN 0.610 nan 8.360 nan 0.000 0.491 359 Q N 0.377 120.300 119.800 0.205 0.000 2.365 359 Q HA -0.008 4.332 4.340 0.000 0.000 0.203 359 Q C 0.530 176.599 176.000 0.116 0.000 0.929 359 Q CA 0.143 56.044 55.803 0.164 0.000 0.948 359 Q CB 0.268 29.121 28.738 0.192 0.000 1.043 359 Q HN 0.313 nan 8.270 nan 0.000 0.505 360 Q N -0.949 118.918 119.800 0.112 0.000 2.587 360 Q HA 0.525 4.865 4.340 0.000 0.000 0.293 360 Q C -0.549 175.503 176.000 0.087 0.000 1.083 360 Q CA -0.955 54.904 55.803 0.094 0.000 0.792 360 Q CB 1.065 29.864 28.738 0.102 0.000 1.484 360 Q HN 0.004 nan 8.270 nan 0.000 0.446 361 S N -0.218 115.528 115.700 0.076 0.000 2.593 361 S HA 0.059 4.529 4.470 0.000 0.000 0.269 361 S C 0.009 174.654 174.600 0.075 0.000 1.334 361 S CA -0.031 58.210 58.200 0.068 0.000 1.015 361 S CB 0.568 63.804 63.200 0.059 0.000 0.912 361 S HN 0.629 nan 8.310 nan 0.000 0.541 362 D N 0.644 121.085 120.400 0.069 0.000 2.218 362 D HA -0.086 4.554 4.640 0.000 0.000 0.204 362 D C 1.693 178.033 176.300 0.066 0.000 0.976 362 D CA 1.307 55.349 54.000 0.071 0.000 0.853 362 D CB -0.268 40.573 40.800 0.068 0.000 0.939 362 D HN 0.873 nan 8.370 nan 0.000 0.481 363 E N 0.236 120.472 120.200 0.060 0.000 2.072 363 E HA -0.241 4.109 4.350 0.000 0.000 0.191 363 E C 1.891 178.528 176.600 0.061 0.000 0.985 363 E CA 0.873 57.306 56.400 0.055 0.000 0.801 363 E CB 0.158 29.887 29.700 0.049 0.000 0.750 363 E HN 0.033 nan 8.360 nan 0.000 0.452 364 Q N 0.214 120.057 119.800 0.071 0.000 2.079 364 Q HA -0.095 4.246 4.340 0.000 0.000 0.200 364 Q C 1.958 178.018 176.000 0.099 0.000 0.974 364 Q CA 2.374 58.227 55.803 0.084 0.000 0.840 364 Q CB -0.488 28.304 28.738 0.090 0.000 0.898 364 Q HN 0.181 nan 8.270 nan 0.000 0.430 365 T N 0.545 115.161 114.554 0.105 0.000 2.746 365 T HA -0.154 4.196 4.350 0.000 0.000 0.267 365 T C 1.562 176.285 174.700 0.039 0.000 1.039 365 T CA 1.553 63.726 62.100 0.121 0.000 1.142 365 T CB -0.240 68.705 68.868 0.128 0.000 0.866 365 T HN 0.386 nan 8.240 nan 0.000 0.444 366 K N 1.054 121.476 120.400 0.037 0.000 2.057 366 K HA -0.010 4.310 4.320 0.000 0.000 0.207 366 K C 2.414 179.024 176.600 0.017 0.000 1.049 366 K CA 1.222 57.519 56.287 0.017 0.000 0.931 366 K CB -0.284 32.237 32.500 0.035 0.000 0.714 366 K HN 0.274 nan 8.250 nan 0.000 0.440 367 A N 1.021 123.865 122.820 0.039 0.000 1.969 367 A HA -0.144 4.176 4.320 0.000 0.000 0.218 367 A C 1.770 179.380 177.584 0.043 0.000 1.169 367 A CA 1.451 53.515 52.037 0.046 0.000 0.635 367 A CB -0.346 18.688 19.000 0.058 0.000 0.810 367 A HN 0.469 nan 8.150 nan 0.000 0.445 368 E N -0.282 119.948 120.200 0.050 0.000 2.072 368 E HA -0.127 4.223 4.350 0.000 0.000 0.191 368 E C 1.807 178.346 176.600 -0.101 0.000 0.985 368 E CA 1.164 57.617 56.400 0.089 0.000 0.801 368 E CB -0.255 29.580 29.700 0.225 0.000 0.750 368 E HN 0.687 nan 8.360 nan 0.000 0.452 369 I N 0.755 121.136 120.570 -0.315 0.000 2.226 369 I HA -0.279 3.891 4.170 0.000 0.000 0.245 369 I C 2.278 178.352 176.117 -0.072 0.000 1.100 369 I CA 0.728 61.803 61.300 -0.376 0.000 1.374 369 I CB -0.122 37.685 38.000 -0.322 0.000 1.057 369 I HN 0.190 nan 8.210 nan 0.000 0.413 370 M N -0.171 119.431 119.600 0.004 0.000 2.213 370 M HA -0.215 4.265 4.480 0.000 0.000 0.263 370 M C 2.237 178.535 176.300 -0.003 0.000 1.062 370 M CA 1.722 57.045 55.300 0.039 0.000 1.105 370 M CB -1.196 31.438 32.600 0.058 0.000 1.385 370 M HN 0.335 nan 8.290 nan 0.000 0.417 371 Q N -0.581 119.225 119.800 0.010 0.000 2.079 371 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 371 Q C 2.277 178.271 176.000 -0.010 0.000 0.974 371 Q CA 1.280 57.098 55.803 0.024 0.000 0.840 371 Q CB -0.227 28.561 28.738 0.083 0.000 0.898 371 Q HN 0.319 nan 8.270 nan 0.000 0.430 372 V N 1.343 121.231 119.914 -0.044 0.000 2.255 372 V HA -0.280 3.840 4.120 0.000 0.000 0.247 372 V C 2.238 178.144 176.094 -0.313 0.000 1.051 372 V CA 1.667 63.838 62.300 -0.214 0.000 1.018 372 V CB -0.544 31.125 31.823 -0.256 0.000 0.641 372 V HN 0.349 nan 8.190 nan 0.000 0.445 373 L N -0.649 120.451 121.223 -0.205 0.000 2.079 373 L HA -0.210 4.130 4.340 0.000 0.000 0.210 373 L C 2.723 179.532 176.870 -0.103 0.000 1.081 373 L CA 1.708 56.454 54.840 -0.156 0.000 0.752 373 L CB -0.515 41.516 42.059 -0.047 0.000 0.896 373 L HN 0.251 nan 8.230 nan 0.000 0.433 374 R N -0.363 120.072 120.500 -0.109 0.000 2.189 374 R HA -0.090 4.250 4.340 0.000 0.000 0.218 374 R C 2.195 178.460 176.300 -0.058 0.000 1.074 374 R CA 0.740 56.789 56.100 -0.084 0.000 0.991 374 R CB -0.011 30.247 30.300 -0.071 0.000 0.883 374 R HN 0.333 nan 8.270 nan 0.000 0.457 375 K N 0.107 120.461 120.400 -0.076 0.000 2.116 375 K HA 0.016 4.336 4.320 0.000 0.000 0.203 375 K C 1.952 178.505 176.600 -0.077 0.000 1.052 375 K CA 1.080 57.349 56.287 -0.030 0.000 0.952 375 K CB 0.085 32.612 32.500 0.045 0.000 0.729 375 K HN 0.095 nan 8.250 nan 0.000 0.446 376 M N -0.477 118.976 119.600 -0.246 0.000 2.229 376 M HA -0.062 4.418 4.480 0.000 0.000 0.264 376 M C 0.181 176.103 176.300 -0.629 0.000 1.063 376 M CA 1.471 56.482 55.300 -0.482 0.000 1.114 376 M CB 0.269 32.238 32.600 -1.052 0.000 1.387 376 M HN -0.023 nan 8.290 nan 0.000 0.420 377 F N -0.392 119.524 119.950 -0.058 0.000 2.542 377 F HA 0.275 4.802 4.527 0.000 0.000 0.323 377 F C -1.633 174.139 175.800 -0.048 0.000 1.411 377 F CA -1.759 56.229 58.000 -0.021 0.000 1.124 377 F CB 0.145 39.144 39.000 -0.002 0.000 1.331 377 F HN -0.053 nan 8.300 nan 0.000 0.560 378 P HA -0.116 nan 4.420 nan 0.000 0.220 378 P C 1.602 178.925 177.300 0.038 0.000 1.148 378 P CA 1.273 64.394 63.100 0.035 0.000 0.803 378 P CB 0.269 31.979 31.700 0.017 0.000 0.782 379 G N -0.807 108.032 108.800 0.065 0.000 2.920 379 G HA2 -0.025 3.935 3.960 0.000 0.000 0.208 379 G HA3 -0.025 3.935 3.960 0.000 0.000 0.208 379 G C 0.824 175.741 174.900 0.030 0.000 1.159 379 G CA 0.100 45.224 45.100 0.041 0.000 0.784 379 G HN 0.174 nan 8.290 nan 0.000 0.535 380 K N 0.438 120.864 120.400 0.043 0.000 2.132 380 K HA 0.308 4.629 4.320 0.000 0.000 0.241 380 K C -1.312 175.252 176.600 -0.059 0.000 1.000 380 K CA -0.713 55.572 56.287 -0.003 0.000 0.911 380 K CB 1.419 33.931 32.500 0.021 0.000 1.093 380 K HN 0.003 nan 8.250 nan 0.000 0.460 381 D N 0.786 121.135 120.400 -0.084 0.000 2.454 381 D HA 0.186 4.826 4.640 0.000 0.000 0.225 381 D C -1.123 175.065 176.300 -0.186 0.000 1.081 381 D CA -0.448 53.491 54.000 -0.102 0.000 0.864 381 D CB 0.588 41.350 40.800 -0.064 0.000 1.040 381 D HN -0.000 nan 8.370 nan 0.000 0.517 382 V N 6.911 126.644 119.914 -0.303 0.000 2.368 382 V HA 0.356 4.476 4.120 0.000 0.000 0.266 382 V C -1.654 174.257 176.094 -0.306 0.000 1.045 382 V CA -1.237 60.695 62.300 -0.612 0.000 0.899 382 V CB 0.879 32.257 31.823 -0.742 0.000 1.006 382 V HN 0.561 nan 8.190 nan 0.000 0.470 383 P HA 0.204 nan 4.420 nan 0.000 0.278 383 P C -0.602 176.804 177.300 0.178 0.000 1.238 383 P CA -0.442 62.681 63.100 0.038 0.000 0.794 383 P CB 1.061 32.836 31.700 0.124 0.000 0.955 384 D N 1.106 121.601 120.400 0.159 0.000 2.443 384 D HA 0.214 4.854 4.640 0.000 0.000 0.239 384 D C 0.054 176.499 176.300 0.241 0.000 1.136 384 D CA 0.091 54.204 54.000 0.188 0.000 0.879 384 D CB 0.582 41.440 40.800 0.096 0.000 1.195 384 D HN 0.402 nan 8.370 nan 0.000 0.443 385 A N 2.337 125.240 122.820 0.138 0.000 2.498 385 A HA 0.272 4.592 4.320 0.000 0.000 0.239 385 A C 1.282 178.822 177.584 -0.073 0.000 1.068 385 A CA 0.393 52.288 52.037 -0.237 0.000 0.766 385 A CB 0.055 18.795 19.000 -0.433 0.000 1.003 385 A HN 0.688 nan 8.150 nan 0.000 0.497 386 T N -1.415 113.092 114.554 -0.077 0.000 3.060 386 T HA 0.252 4.602 4.350 0.000 0.000 0.249 386 T C 0.073 174.748 174.700 -0.042 0.000 1.079 386 T CA 0.565 62.649 62.100 -0.028 0.000 1.013 386 T CB 0.008 68.866 68.868 -0.016 0.000 0.975 386 T HN 0.621 nan 8.240 nan 0.000 0.518 387 D N -0.161 120.211 120.400 -0.046 0.000 2.655 387 D HA 0.598 5.238 4.640 0.000 0.000 0.229 387 D C -1.766 174.671 176.300 0.228 0.000 1.229 387 D CA -0.662 53.358 54.000 0.034 0.000 0.807 387 D CB 2.755 43.460 40.800 -0.157 0.000 1.514 387 D HN 0.280 nan 8.370 nan 0.000 0.444 388 I N 1.732 122.488 120.570 0.310 0.000 2.827 388 I HA 0.564 4.734 4.170 0.000 0.000 0.298 388 I C -2.158 174.093 176.117 0.223 0.000 1.235 388 I CA -0.901 60.551 61.300 0.254 0.000 1.021 388 I CB 2.125 40.188 38.000 0.104 0.000 1.259 388 I HN 0.291 nan 8.210 nan 0.000 0.427 389 L N 7.919 129.143 121.223 0.001 0.000 2.406 389 L HA 0.657 4.997 4.340 0.000 0.000 0.272 389 L C -1.756 175.132 176.870 0.030 0.000 0.980 389 L CA -0.382 54.450 54.840 -0.013 0.000 0.831 389 L CB 1.835 43.748 42.059 -0.244 0.000 1.253 389 L HN 0.327 nan 8.230 nan 0.000 0.406 390 V N 6.531 126.481 119.914 0.060 0.000 2.304 390 V HA 0.473 4.593 4.120 0.000 0.000 0.278 390 V C -2.107 174.035 176.094 0.079 0.000 1.018 390 V CA -1.290 61.057 62.300 0.079 0.000 0.814 390 V CB 1.146 33.018 31.823 0.082 0.000 1.021 390 V HN 0.722 nan 8.190 nan 0.000 0.440 391 P HA 0.305 nan 4.420 nan 0.000 0.271 391 P C -0.181 177.150 177.300 0.052 0.000 1.216 391 P CA -0.127 62.994 63.100 0.035 0.000 0.771 391 P CB 0.458 32.279 31.700 0.202 0.000 0.864 392 R N 2.433 122.892 120.500 -0.070 0.000 3.194 392 R HA 0.162 4.502 4.340 0.000 0.000 0.306 392 R C 0.254 176.611 176.300 0.095 0.000 1.347 392 R CA -0.122 56.017 56.100 0.064 0.000 1.540 392 R CB -0.075 30.250 30.300 0.042 0.000 1.352 392 R HN 0.628 nan 8.270 nan 0.000 0.621 393 W N -0.402 121.007 121.300 0.182 0.000 2.388 393 W HA -0.166 4.494 4.660 0.000 0.000 0.294 393 W C 1.810 178.484 176.519 0.257 0.000 1.212 393 W CA 0.357 57.818 57.345 0.193 0.000 1.271 393 W CB -0.090 29.467 29.460 0.161 0.000 1.126 393 W HN 0.537 nan 8.180 nan 0.000 0.535 394 W N 0.853 122.330 121.300 0.295 0.000 2.388 394 W HA -0.131 4.529 4.660 0.000 0.000 0.294 394 W C 2.061 178.660 176.519 0.134 0.000 1.212 394 W CA 1.868 59.324 57.345 0.185 0.000 1.271 394 W CB -0.673 28.863 29.460 0.128 0.000 1.126 394 W HN -0.343 nan 8.180 nan 0.000 0.535 395 S N -0.205 115.481 115.700 -0.022 0.000 2.489 395 S HA -0.108 4.362 4.470 0.000 0.000 0.228 395 S C 0.284 174.786 174.600 -0.163 0.000 0.995 395 S CA 0.556 58.593 58.200 -0.271 0.000 0.934 395 S CB -0.441 62.675 63.200 -0.139 0.000 0.771 395 S HN 0.163 nan 8.310 nan 0.000 0.522 396 D N 1.897 122.292 120.400 -0.009 0.000 2.317 396 D HA 0.054 4.694 4.640 0.000 0.000 0.252 396 D C 1.264 177.520 176.300 -0.074 0.000 1.174 396 D CA -0.392 53.602 54.000 -0.009 0.000 0.866 396 D CB 0.782 41.706 40.800 0.207 0.000 1.127 396 D HN 0.289 nan 8.370 nan 0.000 0.467 397 R N 3.183 123.496 120.500 -0.311 0.000 2.193 397 R HA -0.101 4.239 4.340 0.000 0.000 0.229 397 R C 1.124 177.215 176.300 -0.348 0.000 1.110 397 R CA 1.105 56.985 56.100 -0.366 0.000 0.988 397 R CB -0.410 29.610 30.300 -0.466 0.000 0.871 397 R HN 0.365 nan 8.270 nan 0.000 0.458 398 F N -0.825 119.039 119.950 -0.143 0.000 2.797 398 F HA 0.200 4.727 4.527 0.000 0.000 0.302 398 F C 0.648 175.957 175.800 -0.819 0.000 1.130 398 F CA -0.058 57.673 58.000 -0.447 0.000 1.387 398 F CB 0.326 38.978 39.000 -0.581 0.000 1.107 398 F HN -0.052 nan 8.300 nan 0.000 0.577 399 Y N -1.955 118.492 120.300 0.244 0.000 2.965 399 Y HA 0.168 4.718 4.550 0.000 0.000 0.242 399 Y C 0.840 176.858 175.900 0.197 0.000 1.078 399 Y CA -0.773 57.490 58.100 0.271 0.000 1.288 399 Y CB 0.133 38.883 38.460 0.484 0.000 1.459 399 Y HN -0.391 nan 8.280 nan 0.000 0.438 400 K N 1.141 121.730 120.400 0.315 0.000 3.071 400 K HA -0.110 4.210 4.320 0.000 0.000 0.265 400 K C 0.122 176.940 176.600 0.362 0.000 1.060 400 K CA 1.103 57.537 56.287 0.245 0.000 0.767 400 K CB -1.760 30.819 32.500 0.132 0.000 1.241 400 K HN 0.850 nan 8.250 nan 0.000 0.486 401 G N -2.292 106.753 108.800 0.408 0.000 2.369 401 G HA2 0.101 4.061 3.960 0.000 0.000 0.295 401 G HA3 0.101 4.061 3.960 0.000 0.000 0.295 401 G C 0.444 175.426 174.900 0.136 0.000 1.298 401 G CA 0.518 45.783 45.100 0.275 0.000 0.940 401 G HN 0.225 nan 8.290 nan 0.000 0.536 402 T N -2.646 111.827 114.554 -0.133 0.000 3.056 402 T HA 0.629 4.979 4.350 0.000 0.000 0.241 402 T C 0.482 175.055 174.700 -0.210 0.000 1.006 402 T CA 1.622 63.506 62.100 -0.361 0.000 1.115 402 T CB 0.105 68.663 68.868 -0.515 0.000 0.939 402 T HN 1.905 nan 8.240 nan 0.000 0.462 403 F N 0.764 120.678 119.950 -0.059 0.000 2.725 403 F HA 0.708 5.235 4.527 0.000 0.000 0.309 403 F C -0.527 175.297 175.800 0.039 0.000 1.132 403 F CA -1.685 56.292 58.000 -0.040 0.000 0.957 403 F CB 0.657 39.574 39.000 -0.138 0.000 1.286 403 F HN 0.129 nan 8.300 nan 0.000 0.440 404 S N 1.339 117.253 115.700 0.356 0.000 2.585 404 S HA 0.567 5.037 4.470 0.000 0.000 0.273 404 S C -0.710 174.133 174.600 0.405 0.000 1.339 404 S CA -0.267 58.158 58.200 0.374 0.000 1.028 404 S CB 1.231 64.741 63.200 0.517 0.000 0.906 404 S HN 0.893 nan 8.310 nan 0.000 0.528 405 N N 0.718 119.545 118.700 0.213 0.000 2.260 405 N HA 0.261 5.001 4.740 0.000 0.000 0.293 405 N C -1.825 173.487 175.510 -0.329 0.000 1.058 405 N CA -0.626 52.482 53.050 0.096 0.000 0.824 405 N CB 1.067 39.595 38.487 0.068 0.000 1.551 405 N HN 0.810 nan 8.380 nan 0.000 0.475 406 W N 6.846 127.881 121.300 -0.443 0.000 2.437 406 W HA 0.384 5.044 4.660 0.000 0.000 0.312 406 W C -2.503 173.709 176.519 -0.511 0.000 1.242 406 W CA -1.766 55.152 57.345 -0.710 0.000 1.340 406 W CB 0.259 29.579 29.460 -0.233 0.000 1.327 406 W HN 0.436 nan 8.180 nan 0.000 0.476 407 P HA 0.085 nan 4.420 nan 0.000 0.281 407 P C -0.576 176.760 177.300 0.060 0.000 1.264 407 P CA -0.443 62.598 63.100 -0.097 0.000 0.824 407 P CB 1.984 33.582 31.700 -0.170 0.000 1.092 408 V N 0.800 120.712 119.914 -0.004 0.000 2.637 408 V HA 0.430 4.550 4.120 0.000 0.000 0.296 408 V C 1.234 177.352 176.094 0.040 0.000 1.046 408 V CA 1.833 64.143 62.300 0.016 0.000 1.066 408 V CB -0.394 31.413 31.823 -0.027 0.000 0.968 408 V HN 1.016 nan 8.190 nan 0.000 0.483 409 G N 4.355 113.203 108.800 0.080 0.000 2.352 409 G HA2 -0.170 3.790 3.960 0.000 0.000 0.204 409 G HA3 -0.170 3.790 3.960 0.000 0.000 0.204 409 G C -0.006 174.979 174.900 0.142 0.000 1.004 409 G CA -0.030 45.121 45.100 0.085 0.000 0.648 409 G HN 1.206 nan 8.290 nan 0.000 0.491 410 V N 4.195 124.236 119.914 0.212 0.000 2.432 410 V HA 0.446 4.566 4.120 0.000 0.000 0.275 410 V C 0.692 177.058 176.094 0.453 0.000 1.043 410 V CA -0.182 62.280 62.300 0.270 0.000 0.925 410 V CB 1.018 32.943 31.823 0.170 0.000 0.985 410 V HN 0.646 nan 8.190 nan 0.000 0.466 411 N N 5.034 123.942 118.700 0.347 0.000 2.538 411 N HA 0.338 5.079 4.740 0.000 0.000 0.292 411 N C 1.091 176.877 175.510 0.459 0.000 1.262 411 N CA -0.908 52.366 53.050 0.373 0.000 0.976 411 N CB 1.534 40.173 38.487 0.254 0.000 1.161 411 N HN 0.437 nan 8.380 nan 0.000 0.598 412 R N -0.810 119.929 120.500 0.398 0.000 2.073 412 R HA -0.222 4.118 4.340 0.000 0.000 0.234 412 R C 1.951 178.479 176.300 0.380 0.000 1.134 412 R CA 1.370 57.718 56.100 0.413 0.000 0.952 412 R CB -0.580 29.890 30.300 0.284 0.000 0.850 412 R HN 0.715 nan 8.270 nan 0.000 0.433 413 Y N 1.639 122.054 120.300 0.192 0.000 2.200 413 Y HA -0.119 4.431 4.550 0.000 0.000 0.290 413 Y C 1.712 177.689 175.900 0.129 0.000 1.137 413 Y CA 1.912 60.093 58.100 0.135 0.000 1.163 413 Y CB -0.068 38.443 38.460 0.084 0.000 0.988 413 Y HN 0.190 nan 8.280 nan 0.000 0.518 414 E N -1.394 118.866 120.200 0.101 0.000 2.110 414 E HA -0.273 4.077 4.350 0.000 0.000 0.193 414 E C 1.804 178.392 176.600 -0.021 0.000 0.988 414 E CA 1.416 57.821 56.400 0.007 0.000 0.804 414 E CB -0.450 29.319 29.700 0.114 0.000 0.745 414 E HN 0.586 nan 8.360 nan 0.000 0.458 415 Y N 1.538 121.791 120.300 -0.078 0.000 2.293 415 Y HA -0.187 4.363 4.550 0.000 0.000 0.291 415 Y C 1.822 177.602 175.900 -0.200 0.000 1.137 415 Y CA 1.666 59.611 58.100 -0.258 0.000 1.202 415 Y CB -0.037 38.229 38.460 -0.324 0.000 0.990 415 Y HN -0.024 nan 8.280 nan 0.000 0.537 416 D N -0.606 119.755 120.400 -0.065 0.000 2.178 416 D HA -0.173 4.467 4.640 0.000 0.000 0.202 416 D C 1.911 178.079 176.300 -0.219 0.000 0.974 416 D CA 1.311 55.251 54.000 -0.100 0.000 0.841 416 D CB -0.033 40.822 40.800 0.091 0.000 0.953 416 D HN 0.475 nan 8.370 nan 0.000 0.478 417 Q N -0.641 118.981 119.800 -0.296 0.000 2.224 417 Q HA -0.102 4.238 4.340 0.000 0.000 0.203 417 Q C 2.021 177.939 176.000 -0.135 0.000 0.970 417 Q CA 0.530 56.242 55.803 -0.152 0.000 0.865 417 Q CB -0.034 28.643 28.738 -0.101 0.000 0.922 417 Q HN 0.313 nan 8.270 nan 0.000 0.445 418 L N 0.936 121.953 121.223 -0.342 0.000 2.093 418 L HA -0.167 4.173 4.340 0.000 0.000 0.208 418 L C 1.927 178.463 176.870 -0.557 0.000 1.085 418 L CA 1.729 56.273 54.840 -0.494 0.000 0.755 418 L CB -0.088 41.593 42.059 -0.630 0.000 0.904 418 L HN 0.019 nan 8.230 nan 0.000 0.435 419 R N 0.254 120.437 120.500 -0.527 0.000 2.161 419 R HA 0.257 4.597 4.340 0.000 0.000 0.213 419 R C 1.097 177.183 176.300 -0.356 0.000 1.055 419 R CA 0.493 56.343 56.100 -0.417 0.000 0.996 419 R CB -0.647 29.453 30.300 -0.334 0.000 0.901 419 R HN 0.396 nan 8.270 nan 0.000 0.456 420 A N 3.730 126.318 122.820 -0.386 0.000 2.561 420 A HA 0.129 4.449 4.320 0.000 0.000 0.234 420 A C -2.059 175.332 177.584 -0.322 0.000 1.055 420 A CA -0.913 50.773 52.037 -0.586 0.000 0.756 420 A CB -0.197 18.630 19.000 -0.288 0.000 0.986 420 A HN 0.009 nan 8.150 nan 0.000 0.505 421 P HA 0.358 nan 4.420 nan 0.000 0.274 421 P C -0.847 176.306 177.300 -0.244 0.000 1.237 421 P CA -0.258 62.571 63.100 -0.451 0.000 0.793 421 P CB 0.863 32.002 31.700 -0.936 0.000 0.977 422 V N 1.627 121.374 119.914 -0.277 0.000 2.380 422 V HA 0.503 4.623 4.120 0.000 0.000 0.286 422 V C 1.007 176.925 176.094 -0.293 0.000 1.015 422 V CA 0.493 62.673 62.300 -0.200 0.000 0.834 422 V CB 0.337 31.986 31.823 -0.289 0.000 1.009 422 V HN 1.042 nan 8.190 nan 0.000 0.428 423 G N 6.024 114.752 108.800 -0.121 0.000 2.622 423 G HA2 -0.335 3.625 3.960 0.000 0.000 0.307 423 G HA3 -0.335 3.625 3.960 0.000 0.000 0.307 423 G C 0.705 175.547 174.900 -0.097 0.000 1.226 423 G CA 0.864 45.949 45.100 -0.024 0.000 0.997 423 G HN 0.687 nan 8.290 nan 0.000 0.551 424 R N -0.330 120.178 120.500 0.014 0.000 2.320 424 R HA 0.366 4.706 4.340 0.000 0.000 0.211 424 R C 0.149 176.483 176.300 0.057 0.000 0.931 424 R CA 0.141 56.345 56.100 0.173 0.000 1.071 424 R CB 0.342 30.753 30.300 0.185 0.000 1.025 424 R HN 0.223 nan 8.270 nan 0.000 0.495 425 V N 1.664 121.396 119.914 -0.304 0.000 2.370 425 V HA 0.219 4.339 4.120 0.000 0.000 0.279 425 V C -0.598 175.062 176.094 -0.724 0.000 1.029 425 V CA -0.666 61.385 62.300 -0.416 0.000 0.870 425 V CB 0.556 32.022 31.823 -0.596 0.000 0.984 425 V HN 0.054 nan 8.190 nan 0.000 0.451 426 Y N 4.152 124.156 120.300 -0.494 0.000 2.419 426 Y HA 0.694 5.244 4.550 0.000 0.000 0.328 426 Y C -0.201 175.253 175.900 -0.744 0.000 1.162 426 Y CA -0.801 57.018 58.100 -0.469 0.000 1.174 426 Y CB 1.535 39.828 38.460 -0.278 0.000 1.228 426 Y HN 0.486 nan 8.280 nan 0.000 0.473 427 F N 0.058 119.966 119.950 -0.070 0.000 2.546 427 F HA 0.660 5.187 4.527 0.000 0.000 0.320 427 F C 0.288 176.018 175.800 -0.117 0.000 1.076 427 F CA -0.601 57.338 58.000 -0.102 0.000 0.928 427 F CB 2.395 41.284 39.000 -0.185 0.000 1.189 427 F HN 0.354 nan 8.300 nan 0.000 0.465 428 T N 0.367 114.950 114.554 0.049 0.000 2.754 428 T HA 0.811 5.161 4.350 0.000 0.000 0.296 428 T C -0.798 173.831 174.700 -0.118 0.000 1.205 428 T CA -0.036 62.028 62.100 -0.059 0.000 1.009 428 T CB 1.638 70.478 68.868 -0.045 0.000 1.368 428 T HN 1.359 nan 8.240 nan 0.000 0.509 429 G N 1.184 109.904 108.800 -0.133 0.000 2.362 429 G HA2 0.139 4.099 3.960 0.000 0.000 0.656 429 G HA3 0.139 4.099 3.960 0.000 0.000 0.656 429 G C 0.176 174.987 174.900 -0.149 0.000 1.376 429 G CA 0.654 45.705 45.100 -0.081 0.000 0.971 429 G HN 0.980 nan 8.290 nan 0.000 0.636 430 E N -0.365 119.867 120.200 0.054 0.000 2.171 430 E HA -0.236 4.114 4.350 0.000 0.000 0.197 430 E C 1.688 178.331 176.600 0.071 0.000 0.997 430 E CA 2.568 59.023 56.400 0.091 0.000 0.810 430 E CB -0.677 29.104 29.700 0.135 0.000 0.738 430 E HN 1.073 nan 8.360 nan 0.000 0.467 431 H N -0.564 118.526 119.070 0.033 0.000 2.559 431 H HA 0.131 4.687 4.556 0.000 0.000 0.273 431 H C 1.305 176.519 175.328 -0.191 0.000 1.000 431 H CA 1.196 57.207 56.048 -0.062 0.000 1.195 431 H CB -0.254 29.429 29.762 -0.132 0.000 1.368 431 H HN 0.323 nan 8.280 nan 0.000 0.592 432 T N -2.684 111.554 114.554 -0.527 0.000 3.105 432 T HA 0.106 4.456 4.350 0.000 0.000 0.253 432 T C 0.780 175.404 174.700 -0.125 0.000 1.047 432 T CA -0.172 61.663 62.100 -0.442 0.000 0.944 432 T CB -0.050 68.569 68.868 -0.414 0.000 1.016 432 T HN 0.246 nan 8.240 nan 0.000 0.544 433 S N 1.051 116.781 115.700 0.050 0.000 2.481 433 S HA 0.164 4.634 4.470 0.000 0.000 0.276 433 S C 1.234 175.964 174.600 0.216 0.000 1.247 433 S CA -0.514 57.781 58.200 0.159 0.000 1.053 433 S CB 0.637 63.983 63.200 0.242 0.000 0.925 433 S HN 0.463 nan 8.310 nan 0.000 0.491 434 E N 3.282 123.540 120.200 0.098 0.000 2.058 434 E HA -0.166 4.184 4.350 0.000 0.000 0.194 434 E C 0.715 177.034 176.600 -0.468 0.000 0.997 434 E CA 1.426 57.759 56.400 -0.111 0.000 0.801 434 E CB -0.093 29.421 29.700 -0.310 0.000 0.746 434 E HN 0.783 nan 8.360 nan 0.000 0.450 435 H N -2.604 116.386 119.070 -0.133 0.000 3.170 435 H HA 0.122 4.678 4.556 0.000 0.000 0.264 435 H C -0.040 174.950 175.328 -0.564 0.000 1.113 435 H CA 0.154 55.946 56.048 -0.427 0.000 1.194 435 H CB 0.608 29.907 29.762 -0.771 0.000 1.553 435 H HN 0.183 nan 8.280 nan 0.000 0.538 436 Y N 1.856 122.339 120.300 0.304 0.000 2.669 436 Y HA 0.108 4.659 4.550 0.000 0.000 0.302 436 Y C 0.436 176.528 175.900 0.321 0.000 1.000 436 Y CA -1.155 57.141 58.100 0.327 0.000 1.222 436 Y CB -0.154 38.525 38.460 0.365 0.000 1.209 436 Y HN 0.149 nan 8.280 nan 0.000 0.571 437 N N -0.050 118.868 118.700 0.362 0.000 2.441 437 N HA 0.325 5.065 4.740 0.000 0.000 0.251 437 N C 1.253 176.891 175.510 0.214 0.000 1.242 437 N CA 0.995 54.229 53.050 0.306 0.000 0.898 437 N CB 0.829 39.526 38.487 0.350 0.000 1.100 437 N HN 0.457 nan 8.380 nan 0.000 0.443 438 G N -0.752 108.088 108.800 0.066 0.000 2.175 438 G HA2 -0.256 3.705 3.960 0.000 0.000 0.244 438 G HA3 -0.256 3.705 3.960 0.000 0.000 0.244 438 G C -0.672 173.771 174.900 -0.762 0.000 0.982 438 G CA 0.286 45.215 45.100 -0.286 0.000 0.641 438 G HN 0.646 nan 8.290 nan 0.000 0.527 439 Y N -1.741 118.442 120.300 -0.195 0.000 2.602 439 Y HA 0.555 5.105 4.550 0.000 0.000 0.342 439 Y C 1.450 177.184 175.900 -0.276 0.000 1.029 439 Y CA -0.526 57.357 58.100 -0.361 0.000 1.080 439 Y CB 1.748 39.722 38.460 -0.809 0.000 1.284 439 Y HN -0.092 nan 8.280 nan 0.000 0.485 440 V N 1.117 121.010 119.914 -0.036 0.000 2.358 440 V HA -0.286 3.834 4.120 0.000 0.000 0.246 440 V C 2.230 178.369 176.094 0.074 0.000 1.047 440 V CA 2.425 64.727 62.300 0.003 0.000 1.035 440 V CB -0.750 31.069 31.823 -0.007 0.000 0.658 440 V HN 0.914 nan 8.190 nan 0.000 0.452 441 H N -0.178 118.971 119.070 0.131 0.000 2.457 441 H HA 0.002 4.559 4.556 0.000 0.000 0.294 441 H C 2.329 177.777 175.328 0.199 0.000 1.064 441 H CA 1.463 57.557 56.048 0.077 0.000 1.330 441 H CB -0.633 29.042 29.762 -0.146 0.000 1.395 441 H HN 0.405 nan 8.280 nan 0.000 0.541 442 G N 1.000 109.833 108.800 0.054 0.000 2.408 442 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 442 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 442 G C 2.015 177.038 174.900 0.205 0.000 1.150 442 G CA 1.213 46.477 45.100 0.274 0.000 0.776 442 G HN 0.606 nan 8.290 nan 0.000 0.542 443 A N 0.077 122.982 122.820 0.143 0.000 1.902 443 A HA -0.033 4.287 4.320 0.000 0.000 0.217 443 A C 2.179 179.848 177.584 0.141 0.000 1.181 443 A CA 1.689 53.797 52.037 0.119 0.000 0.623 443 A CB -0.694 18.367 19.000 0.101 0.000 0.818 443 A HN 0.484 nan 8.150 nan 0.000 0.443 444 Y N 0.492 120.834 120.300 0.071 0.000 2.114 444 Y HA -0.169 4.381 4.550 0.000 0.000 0.284 444 Y C 1.937 177.884 175.900 0.077 0.000 1.143 444 Y CA 2.026 60.167 58.100 0.068 0.000 1.135 444 Y CB -0.301 38.204 38.460 0.074 0.000 0.980 444 Y HN 0.202 nan 8.280 nan 0.000 0.499 445 L N -0.096 121.223 121.223 0.160 0.000 2.141 445 L HA -0.176 4.164 4.340 0.000 0.000 0.209 445 L C 2.737 179.631 176.870 0.041 0.000 1.094 445 L CA 1.389 56.284 54.840 0.091 0.000 0.763 445 L CB -0.779 41.469 42.059 0.314 0.000 0.908 445 L HN 0.398 nan 8.230 nan 0.000 0.437 446 S N -0.208 115.534 115.700 0.070 0.000 2.402 446 S HA -0.106 4.364 4.470 0.000 0.000 0.229 446 S C 2.079 176.653 174.600 -0.043 0.000 1.021 446 S CA 0.925 59.139 58.200 0.024 0.000 0.974 446 S CB -0.837 62.368 63.200 0.008 0.000 0.800 446 S HN 0.413 nan 8.310 nan 0.000 0.484 447 G N 1.946 110.696 108.800 -0.084 0.000 2.421 447 G HA2 -0.057 3.903 3.960 0.000 0.000 0.216 447 G HA3 -0.057 3.903 3.960 0.000 0.000 0.216 447 G C 1.423 176.230 174.900 -0.155 0.000 1.171 447 G CA 0.964 45.990 45.100 -0.122 0.000 0.775 447 G HN 0.566 nan 8.290 nan 0.000 0.543 448 I N 1.016 121.464 120.570 -0.203 0.000 2.226 448 I HA -0.127 4.043 4.170 0.000 0.000 0.245 448 I C 2.273 178.330 176.117 -0.099 0.000 1.100 448 I CA 1.192 62.385 61.300 -0.178 0.000 1.374 448 I CB -0.162 37.719 38.000 -0.198 0.000 1.057 448 I HN 0.062 nan 8.210 nan 0.000 0.413 449 D N 0.485 120.854 120.400 -0.051 0.000 2.117 449 D HA -0.130 4.510 4.640 0.000 0.000 0.197 449 D C 2.376 178.667 176.300 -0.015 0.000 0.987 449 D CA 1.383 55.380 54.000 -0.004 0.000 0.829 449 D CB -0.165 40.663 40.800 0.047 0.000 0.961 449 D HN 0.221 nan 8.370 nan 0.000 0.460 450 S N 0.689 116.366 115.700 -0.039 0.000 2.383 450 S HA -0.085 4.385 4.470 0.000 0.000 0.227 450 S C 2.148 176.668 174.600 -0.134 0.000 1.026 450 S CA 0.968 59.141 58.200 -0.045 0.000 0.981 450 S CB -0.131 63.043 63.200 -0.043 0.000 0.818 450 S HN 0.354 nan 8.310 nan 0.000 0.472 451 A N 1.618 124.342 122.820 -0.159 0.000 1.933 451 A HA -0.143 4.177 4.320 0.000 0.000 0.218 451 A C 1.995 179.451 177.584 -0.214 0.000 1.175 451 A CA 1.442 53.346 52.037 -0.221 0.000 0.628 451 A CB -0.525 18.358 19.000 -0.196 0.000 0.814 451 A HN 0.530 nan 8.150 nan 0.000 0.444 452 E N -0.301 119.817 120.200 -0.137 0.000 2.110 452 E HA -0.140 4.211 4.350 0.000 0.000 0.193 452 E C 1.852 178.394 176.600 -0.097 0.000 0.988 452 E CA 1.170 57.508 56.400 -0.102 0.000 0.804 452 E CB -0.274 29.395 29.700 -0.051 0.000 0.745 452 E HN 0.723 nan 8.360 nan 0.000 0.458 453 I N 1.047 121.576 120.570 -0.070 0.000 2.179 453 I HA -0.237 3.933 4.170 0.000 0.000 0.242 453 I C 2.459 178.478 176.117 -0.164 0.000 1.088 453 I CA 0.496 61.790 61.300 -0.009 0.000 1.357 453 I CB -0.333 37.746 38.000 0.132 0.000 1.051 453 I HN 0.213 nan 8.210 nan 0.000 0.409 454 L N 1.516 122.460 121.223 -0.465 0.000 2.046 454 L HA -0.150 4.190 4.340 0.000 0.000 0.208 454 L C 2.250 178.813 176.870 -0.512 0.000 1.077 454 L CA 1.810 56.143 54.840 -0.845 0.000 0.747 454 L CB -0.991 40.301 42.059 -1.279 0.000 0.896 454 L HN 0.169 nan 8.230 nan 0.000 0.432 455 I N 0.343 120.713 120.570 -0.333 0.000 2.286 455 I HA -0.290 3.880 4.170 0.000 0.000 0.248 455 I C 2.100 178.132 176.117 -0.142 0.000 1.115 455 I CA 1.134 62.304 61.300 -0.217 0.000 1.392 455 I CB -0.531 37.374 38.000 -0.158 0.000 1.065 455 I HN 0.376 nan 8.210 nan 0.000 0.418 456 N N 0.187 118.822 118.700 -0.109 0.000 2.142 456 N HA -0.178 4.562 4.740 0.000 0.000 0.186 456 N C 1.927 177.417 175.510 -0.033 0.000 1.023 456 N CA 1.320 54.342 53.050 -0.046 0.000 0.852 456 N CB -0.693 37.790 38.487 -0.007 0.000 0.998 456 N HN 0.418 nan 8.380 nan 0.000 0.424 457 c N 0.782 119.347 118.600 -0.058 0.000 2.462 457 c HA 0.109 4.679 4.570 0.000 0.000 0.278 457 c C 2.748 176.835 174.090 -0.005 0.000 1.253 457 c CA 1.286 57.614 56.329 -0.002 0.000 1.713 457 c CB -1.214 41.316 42.510 0.035 0.000 2.049 457 c HN 0.459 nan 8.230 nan 0.000 0.477 458 A N -0.739 122.012 122.820 -0.116 0.000 1.902 458 A HA -0.186 4.134 4.320 0.000 0.000 0.217 458 A C 2.112 179.702 177.584 0.010 0.000 1.181 458 A CA 1.923 53.950 52.037 -0.017 0.000 0.623 458 A CB -0.593 18.335 19.000 -0.120 0.000 0.818 458 A HN 0.845 nan 8.150 nan 0.000 0.443 459 Q N -1.578 118.203 119.800 -0.031 0.000 2.396 459 Q HA 0.109 4.449 4.340 0.000 0.000 0.220 459 Q C 1.188 177.188 176.000 -0.001 0.000 0.900 459 Q CA 0.652 56.448 55.803 -0.012 0.000 0.925 459 Q CB 0.311 29.032 28.738 -0.029 0.000 1.065 459 Q HN 0.570 nan 8.270 nan 0.000 0.535 460 K N 0.316 120.715 120.400 -0.003 0.000 2.358 460 K HA 0.146 4.466 4.320 0.000 0.000 0.200 460 K C -0.311 176.302 176.600 0.021 0.000 1.030 460 K CA -0.004 56.287 56.287 0.007 0.000 1.097 460 K CB 0.625 33.126 32.500 0.002 0.000 0.862 460 K HN -0.041 nan 8.250 nan 0.000 0.534 461 K N 0.765 121.184 120.400 0.031 0.000 3.069 461 K HA -0.190 4.130 4.320 0.000 0.000 0.267 461 K C -0.630 175.999 176.600 0.049 0.000 1.082 461 K CA 0.775 57.091 56.287 0.048 0.000 0.782 461 K CB -1.475 31.052 32.500 0.045 0.000 1.230 461 K HN 0.257 nan 8.250 nan 0.000 0.488 462 M N 0.333 119.959 119.600 0.044 0.000 2.103 462 M HA 0.152 4.632 4.480 0.000 0.000 0.350 462 M C 0.532 176.876 176.300 0.073 0.000 1.100 462 M CA -0.479 54.851 55.300 0.051 0.000 1.042 462 M CB 0.937 33.560 32.600 0.039 0.000 1.368 462 M HN 0.144 nan 8.290 nan 0.000 0.404 463 c N 1.117 119.771 118.600 0.090 0.000 3.038 463 c HA 0.175 4.745 4.570 0.000 0.000 0.279 463 c C 0.972 175.138 174.090 0.127 0.000 1.276 463 c CA -0.205 56.197 56.329 0.121 0.000 1.697 463 c CB -0.555 42.033 42.510 0.130 0.000 2.032 463 c HN 0.685 nan 8.230 nan 0.000 0.636 464 K N 0.424 120.890 120.400 0.110 0.000 2.276 464 K HA 0.177 4.497 4.320 0.000 0.000 0.283 464 K C 0.364 177.061 176.600 0.162 0.000 1.044 464 K CA -0.240 56.116 56.287 0.114 0.000 0.944 464 K CB 0.962 33.509 32.500 0.078 0.000 1.012 464 K HN 0.267 nan 8.250 nan 0.000 0.472 465 Y N 2.911 123.223 120.300 0.021 0.000 2.117 465 Y HA -0.100 4.450 4.550 0.000 0.000 0.277 465 Y C 0.529 176.498 175.900 0.116 0.000 1.104 465 Y CA 1.604 59.701 58.100 -0.005 0.000 1.089 465 Y CB 0.349 38.739 38.460 -0.117 0.000 0.999 465 Y HN 0.595 nan 8.280 nan 0.000 0.480 466 H N 0.000 118.912 119.070 -0.264 0.000 2.539 466 H HA 0.000 4.556 4.556 0.000 0.000 0.296 466 H CA 0.000 55.852 56.048 -0.327 0.000 1.023 466 H CB 0.000 29.513 29.762 -0.416 0.000 1.292 466 H HN 0.000 nan 8.280 nan 0.000 0.496