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 3io4_1_C DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LAAAQTNAAA MATLEKLMKA FESLKSFQQQ QQQQQQQQ 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.593 176.600 -0.012 0.000 0.988 1 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 1 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 2 I N -1.489 119.075 120.570 -0.010 0.000 4.875 2 I HA -0.078 4.092 4.170 0.000 0.000 0.039 2 I C 1.475 177.597 176.117 0.007 0.000 0.634 2 I CA 4.382 65.678 61.300 -0.007 0.000 0.354 2 I CB -1.977 36.010 38.000 -0.022 0.000 0.404 2 I HN 2.432 nan 8.210 nan 0.000 0.151 3 E N -2.360 117.841 120.200 0.001 0.000 3.377 3 E HA 0.501 4.851 4.350 0.000 0.000 0.249 3 E C 0.401 177.003 176.600 0.002 0.000 1.185 3 E CA 1.463 57.865 56.400 0.005 0.000 1.577 3 E CB -0.035 29.668 29.700 0.006 0.000 2.625 3 E HN 2.606 nan 8.360 nan 0.000 0.885 4 E N -0.835 119.365 120.200 0.002 0.000 6.605 4 E HA 0.025 4.376 4.350 0.000 0.000 0.187 4 E C 0.385 176.987 176.600 0.004 0.000 1.061 4 E CA 1.541 57.943 56.400 0.002 0.000 1.499 4 E CB -1.505 28.195 29.700 -0.000 0.000 0.942 4 E HN 2.172 nan 8.360 nan 0.000 0.316 5 G N 1.930 110.735 108.800 0.008 0.000 2.138 5 G HA2 -0.271 3.690 3.960 0.000 0.000 0.193 5 G HA3 -0.271 3.690 3.960 0.000 0.000 0.193 5 G C 0.231 175.138 174.900 0.012 0.000 0.998 5 G CA 0.963 46.069 45.100 0.009 0.000 0.668 5 G HN 0.671 nan 8.290 nan 0.000 0.516 6 K N -1.442 118.967 120.400 0.015 0.000 2.056 6 K HA 0.907 5.227 4.320 0.000 0.000 0.252 6 K C -1.072 175.529 176.600 0.001 0.000 0.900 6 K CA -1.234 55.062 56.287 0.014 0.000 0.763 6 K CB 1.126 33.629 32.500 0.006 0.000 1.558 6 K HN 0.330 nan 8.250 nan 0.000 0.448 7 L N 1.688 122.893 121.223 -0.030 0.000 2.596 7 L HA 0.391 4.731 4.340 0.000 0.000 0.265 7 L C -1.526 175.310 176.870 -0.057 0.000 0.962 7 L CA -1.013 53.778 54.840 -0.081 0.000 0.891 7 L CB 2.180 44.108 42.059 -0.220 0.000 1.248 7 L HN 0.488 nan 8.230 nan 0.000 0.410 8 V N 5.406 125.314 119.914 -0.009 0.000 2.398 8 V HA 0.674 4.794 4.120 0.000 0.000 0.286 8 V C -0.638 175.520 176.094 0.106 0.000 1.026 8 V CA -0.106 62.228 62.300 0.057 0.000 0.868 8 V CB 1.506 33.384 31.823 0.091 0.000 0.982 8 V HN 0.549 nan 8.190 nan 0.000 0.443 9 I N 6.846 127.527 120.570 0.184 0.000 2.647 9 I HA 0.618 4.788 4.170 0.000 0.000 0.295 9 I C -0.865 175.537 176.117 0.475 0.000 1.078 9 I CA -0.222 61.237 61.300 0.264 0.000 1.048 9 I CB 1.860 39.995 38.000 0.225 0.000 1.239 9 I HN 0.532 nan 8.210 nan 0.000 0.421 10 W N 4.746 126.094 121.300 0.080 0.000 2.578 10 W HA 0.760 5.420 4.660 0.000 0.000 0.364 10 W C 0.573 177.234 176.519 0.237 0.000 1.144 10 W CA -0.509 56.896 57.345 0.100 0.000 1.242 10 W CB 0.863 30.332 29.460 0.016 0.000 1.382 10 W HN 0.447 nan 8.180 nan 0.000 0.625 11 I N -0.412 120.441 120.570 0.472 0.000 3.295 11 I HA 0.258 4.429 4.170 0.000 0.000 0.269 11 I C -0.651 175.743 176.117 0.462 0.000 1.032 11 I CA 0.506 62.082 61.300 0.461 0.000 1.577 11 I CB 0.199 38.391 38.000 0.319 0.000 1.927 11 I HN 0.493 nan 8.210 nan 0.000 0.361 12 N N -1.669 117.238 118.700 0.346 0.000 4.780 12 N HA 0.148 4.888 4.740 0.000 0.000 0.217 12 N C -0.001 175.666 175.510 0.261 0.000 1.162 12 N CA 0.471 53.717 53.050 0.327 0.000 0.669 12 N CB -0.730 37.981 38.487 0.374 0.000 1.659 12 N HN 0.309 nan 8.380 nan 0.000 0.419 13 G N -0.421 108.513 108.800 0.223 0.000 2.547 13 G HA2 -0.079 3.881 3.960 0.000 0.000 0.214 13 G HA3 -0.079 3.881 3.960 0.000 0.000 0.214 13 G C -0.368 174.644 174.900 0.185 0.000 1.254 13 G CA 1.031 46.267 45.100 0.226 0.000 0.817 13 G HN 0.769 nan 8.290 nan 0.000 0.551 14 D N 1.180 121.642 120.400 0.104 0.000 2.598 14 D HA 0.316 4.957 4.640 0.000 0.000 0.231 14 D C 0.299 176.610 176.300 0.019 0.000 1.127 14 D CA 0.100 54.126 54.000 0.043 0.000 1.126 14 D CB 0.321 41.132 40.800 0.017 0.000 1.124 14 D HN 0.175 nan 8.370 nan 0.000 0.485 15 K N 0.086 120.508 120.400 0.037 0.000 2.598 15 K HA 0.195 4.515 4.320 0.000 0.000 0.185 15 K C 0.794 177.390 176.600 -0.008 0.000 1.458 15 K CA -0.398 55.900 56.287 0.018 0.000 1.079 15 K CB -0.127 32.420 32.500 0.078 0.000 1.253 15 K HN 0.323 nan 8.250 nan 0.000 0.592 16 G N 3.421 112.180 108.800 -0.069 0.000 2.195 16 G HA2 -0.323 3.637 3.960 0.000 0.000 0.256 16 G HA3 -0.323 3.637 3.960 0.000 0.000 0.256 16 G C 0.681 175.491 174.900 -0.150 0.000 0.817 16 G CA 0.928 45.910 45.100 -0.196 0.000 1.235 16 G HN 0.458 nan 8.290 nan 0.000 0.358 17 Y N -0.285 119.987 120.300 -0.047 0.000 2.384 17 Y HA -0.130 4.421 4.550 0.000 0.000 0.289 17 Y C 2.059 177.954 175.900 -0.008 0.000 1.152 17 Y CA 1.237 59.327 58.100 -0.017 0.000 1.258 17 Y CB -0.611 37.849 38.460 -0.001 0.000 0.979 17 Y HN 0.403 nan 8.280 nan 0.000 0.549 18 N N 0.800 119.426 118.700 -0.124 0.000 2.354 18 N HA -0.003 4.737 4.740 0.000 0.000 0.179 18 N C 2.095 177.591 175.510 -0.024 0.000 1.021 18 N CA 1.065 54.083 53.050 -0.053 0.000 0.887 18 N CB -0.794 37.618 38.487 -0.125 0.000 0.974 18 N HN 0.541 nan 8.380 nan 0.000 0.437 19 G N 0.781 109.551 108.800 -0.050 0.000 2.469 19 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 19 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 19 G C 1.231 176.136 174.900 0.008 0.000 1.136 19 G CA 0.692 45.773 45.100 -0.032 0.000 0.759 19 G HN 0.166 nan 8.290 nan 0.000 0.562 20 L N 0.982 122.224 121.223 0.031 0.000 2.240 20 L HA 0.275 4.616 4.340 0.000 0.000 0.211 20 L C 3.138 180.070 176.870 0.104 0.000 1.106 20 L CA 1.133 56.025 54.840 0.087 0.000 0.793 20 L CB -0.648 41.474 42.059 0.104 0.000 0.927 20 L HN 0.252 nan 8.230 nan 0.000 0.446 21 A N -0.546 122.322 122.820 0.080 0.000 1.940 21 A HA -0.247 4.073 4.320 0.000 0.000 0.219 21 A C 2.280 179.914 177.584 0.084 0.000 1.176 21 A CA 1.777 53.861 52.037 0.077 0.000 0.631 21 A CB -0.413 18.625 19.000 0.064 0.000 0.814 21 A HN 0.372 nan 8.150 nan 0.000 0.446 22 E N -0.564 119.683 120.200 0.078 0.000 2.106 22 E HA -0.095 4.256 4.350 0.000 0.000 0.192 22 E C 1.932 178.616 176.600 0.139 0.000 0.984 22 E CA 1.345 57.798 56.400 0.088 0.000 0.806 22 E CB -0.170 29.567 29.700 0.061 0.000 0.750 22 E HN 0.430 nan 8.360 nan 0.000 0.458 23 V N -0.768 119.250 119.914 0.173 0.000 2.591 23 V HA 0.000 4.120 4.120 0.000 0.000 0.249 23 V C 2.109 178.425 176.094 0.370 0.000 1.053 23 V CA 1.580 64.056 62.300 0.294 0.000 1.068 23 V CB -0.470 31.549 31.823 0.327 0.000 0.689 23 V HN 0.350 nan 8.190 nan 0.000 0.462 24 G N -0.405 108.520 108.800 0.209 0.000 2.623 24 G HA2 -0.049 3.911 3.960 0.000 0.000 0.214 24 G HA3 -0.049 3.911 3.960 0.000 0.000 0.214 24 G C 1.587 176.570 174.900 0.138 0.000 1.138 24 G CA 0.055 45.221 45.100 0.110 0.000 0.794 24 G HN 0.353 nan 8.290 nan 0.000 0.535 25 K N 0.512 120.996 120.400 0.140 0.000 2.166 25 K HA 0.141 4.461 4.320 0.000 0.000 0.201 25 K C 2.114 178.798 176.600 0.140 0.000 1.052 25 K CA 0.150 56.505 56.287 0.113 0.000 0.969 25 K CB -0.089 32.463 32.500 0.087 0.000 0.761 25 K HN 0.060 nan 8.250 nan 0.000 0.459 26 K N 0.515 121.036 120.400 0.203 0.000 2.211 26 K HA -0.026 4.294 4.320 0.000 0.000 0.203 26 K C 1.922 178.709 176.600 0.311 0.000 1.050 26 K CA 0.700 57.140 56.287 0.255 0.000 0.945 26 K CB -0.138 32.541 32.500 0.298 0.000 0.732 26 K HN 0.052 nan 8.250 nan 0.000 0.451 27 F N 1.416 121.428 119.950 0.104 0.000 2.206 27 F HA -0.096 4.431 4.527 0.000 0.000 0.298 27 F C 2.295 178.011 175.800 -0.141 0.000 1.090 27 F CA 1.134 59.051 58.000 -0.139 0.000 1.323 27 F CB 0.233 39.191 39.000 -0.070 0.000 1.028 27 F HN 0.096 nan 8.300 nan 0.000 0.492 28 E N 0.440 120.649 120.200 0.014 0.000 2.274 28 E HA -0.214 4.136 4.350 0.000 0.000 0.194 28 E C 1.821 178.378 176.600 -0.072 0.000 0.996 28 E CA 1.123 57.492 56.400 -0.052 0.000 0.840 28 E CB 0.122 29.833 29.700 0.019 0.000 0.772 28 E HN 0.503 nan 8.360 nan 0.000 0.491 29 K N -0.152 120.230 120.400 -0.031 0.000 2.166 29 K HA 0.016 4.336 4.320 0.000 0.000 0.201 29 K C 1.555 178.137 176.600 -0.030 0.000 1.052 29 K CA 1.164 57.445 56.287 -0.011 0.000 0.969 29 K CB 0.122 32.643 32.500 0.036 0.000 0.761 29 K HN -0.072 nan 8.250 nan 0.000 0.459 30 D N 0.677 121.049 120.400 -0.047 0.000 2.149 30 D HA -0.056 4.584 4.640 0.000 0.000 0.206 30 D C 1.520 177.743 176.300 -0.129 0.000 0.967 30 D CA 2.079 56.068 54.000 -0.018 0.000 0.848 30 D CB 0.264 41.175 40.800 0.185 0.000 0.998 30 D HN 0.532 nan 8.370 nan 0.000 0.474 31 T N -3.580 110.775 114.554 -0.332 0.000 2.990 31 T HA 0.360 4.710 4.350 0.000 0.000 0.250 31 T C 1.489 176.031 174.700 -0.264 0.000 1.041 31 T CA 0.553 62.449 62.100 -0.339 0.000 1.010 31 T CB 1.173 69.707 68.868 -0.556 0.000 1.003 31 T HN 0.166 nan 8.240 nan 0.000 0.499 32 G N 1.890 110.539 108.800 -0.251 0.000 2.204 32 G HA2 -0.127 3.833 3.960 0.000 0.000 0.244 32 G HA3 -0.127 3.833 3.960 0.000 0.000 0.244 32 G C -0.267 174.549 174.900 -0.140 0.000 1.062 32 G CA -0.238 44.772 45.100 -0.150 0.000 0.798 32 G HN 0.515 nan 8.290 nan 0.000 0.496 33 I N 0.390 120.842 120.570 -0.197 0.000 2.378 33 I HA 0.345 4.515 4.170 0.000 0.000 0.291 33 I C 0.358 176.487 176.117 0.019 0.000 0.992 33 I CA -1.520 59.730 61.300 -0.085 0.000 1.154 33 I CB 1.613 39.569 38.000 -0.073 0.000 1.315 33 I HN 0.103 nan 8.210 nan 0.000 0.448 34 K N 5.231 125.642 120.400 0.018 0.000 2.379 34 K HA 0.391 4.712 4.320 0.000 0.000 0.284 34 K C -0.512 176.098 176.600 0.016 0.000 1.044 34 K CA -0.205 56.093 56.287 0.019 0.000 0.974 34 K CB 0.460 32.964 32.500 0.007 0.000 0.962 34 K HN 0.314 nan 8.250 nan 0.000 0.474 35 V N 3.112 123.027 119.914 0.003 0.000 2.380 35 V HA 0.199 4.319 4.120 0.000 0.000 0.272 35 V C -0.626 175.449 176.094 -0.032 0.000 1.011 35 V CA -0.943 61.319 62.300 -0.063 0.000 0.826 35 V CB 0.990 32.715 31.823 -0.163 0.000 1.040 35 V HN 0.941 nan 8.190 nan 0.000 0.441 36 T N 1.495 116.042 114.554 -0.012 0.000 2.799 36 T HA 0.750 5.101 4.350 0.000 0.000 0.286 36 T C -0.351 174.374 174.700 0.042 0.000 0.973 36 T CA -0.662 61.450 62.100 0.019 0.000 1.035 36 T CB 1.860 70.740 68.868 0.020 0.000 0.932 36 T HN 0.194 nan 8.240 nan 0.000 0.469 37 V N 3.006 122.961 119.914 0.069 0.000 2.483 37 V HA 0.488 4.609 4.120 0.000 0.000 0.295 37 V C 0.125 176.263 176.094 0.074 0.000 1.035 37 V CA -0.816 61.550 62.300 0.110 0.000 0.896 37 V CB 1.448 33.362 31.823 0.152 0.000 0.986 37 V HN 0.951 nan 8.190 nan 0.000 0.447 38 E N 1.486 121.697 120.200 0.019 0.000 2.264 38 E HA 0.573 4.924 4.350 0.000 0.000 0.260 38 E C -0.939 175.566 176.600 -0.159 0.000 0.961 38 E CA -0.703 55.594 56.400 -0.171 0.000 0.834 38 E CB 1.583 31.049 29.700 -0.390 0.000 1.230 38 E HN 0.990 nan 8.360 nan 0.000 0.412 39 H N -1.523 117.321 119.070 -0.377 0.000 2.624 39 H HA 0.367 4.923 4.556 0.000 0.000 0.233 39 H C -2.616 172.520 175.328 -0.321 0.000 1.376 39 H CA -2.064 53.754 56.048 -0.383 0.000 1.137 39 H CB -0.552 28.727 29.762 -0.804 0.000 1.867 39 H HN 0.114 nan 8.280 nan 0.000 0.547 40 P HA 0.145 nan 4.420 nan 0.000 0.292 40 P C -0.153 177.042 177.300 -0.175 0.000 1.287 40 P CA -0.304 62.542 63.100 -0.423 0.000 0.800 40 P CB 1.799 33.032 31.700 -0.777 0.000 0.945 41 D N 2.091 122.437 120.400 -0.090 0.000 2.393 41 D HA 0.032 4.673 4.640 0.000 0.000 0.246 41 D C 0.265 176.571 176.300 0.010 0.000 1.275 41 D CA -0.394 53.612 54.000 0.010 0.000 0.979 41 D CB 0.362 41.176 40.800 0.024 0.000 1.101 41 D HN 0.260 nan 8.370 nan 0.000 0.505 42 K N -0.637 119.786 120.400 0.039 0.000 3.012 42 K HA -0.203 4.117 4.320 0.000 0.000 0.259 42 K C 1.079 177.730 176.600 0.085 0.000 0.989 42 K CA 0.137 56.448 56.287 0.040 0.000 0.728 42 K CB -1.161 31.356 32.500 0.029 0.000 1.260 42 K HN 0.484 nan 8.250 nan 0.000 0.480 43 L N 1.811 123.087 121.223 0.089 0.000 1.994 43 L HA -0.162 4.179 4.340 0.000 0.000 0.208 43 L C 2.389 179.290 176.870 0.051 0.000 1.071 43 L CA 2.560 57.528 54.840 0.214 0.000 0.745 43 L CB -0.479 41.669 42.059 0.148 0.000 0.892 43 L HN 0.372 nan 8.230 nan 0.000 0.431 44 E N -0.811 119.291 120.200 -0.164 0.000 2.396 44 E HA -0.220 4.131 4.350 0.000 0.000 0.200 44 E C 1.240 177.857 176.600 0.028 0.000 1.023 44 E CA 1.375 57.712 56.400 -0.105 0.000 0.857 44 E CB -0.269 29.287 29.700 -0.239 0.000 0.775 44 E HN 0.688 nan 8.360 nan 0.000 0.525 45 E N 0.685 120.902 120.200 0.028 0.000 2.207 45 E HA 0.078 4.428 4.350 0.000 0.000 0.197 45 E C 1.688 178.300 176.600 0.020 0.000 0.914 45 E CA 0.350 56.763 56.400 0.022 0.000 0.914 45 E CB -0.134 29.578 29.700 0.019 0.000 0.893 45 E HN 0.046 nan 8.360 nan 0.000 0.479 46 K N 0.749 121.201 120.400 0.086 0.000 2.432 46 K HA 0.057 4.377 4.320 0.000 0.000 0.196 46 K C 1.607 178.263 176.600 0.094 0.000 1.038 46 K CA 0.136 56.495 56.287 0.120 0.000 0.986 46 K CB -0.260 32.361 32.500 0.202 0.000 0.782 46 K HN 0.066 nan 8.250 nan 0.000 0.485 47 F N 1.324 121.180 119.950 -0.157 0.000 2.118 47 F HA 0.057 4.584 4.527 0.000 0.000 0.293 47 F C -1.175 174.368 175.800 -0.428 0.000 1.102 47 F CA 0.240 57.952 58.000 -0.480 0.000 1.247 47 F CB -0.577 38.000 39.000 -0.706 0.000 1.017 47 F HN -0.019 nan 8.300 nan 0.000 0.475 48 P HA -0.110 nan 4.420 nan 0.000 0.226 48 P C 1.061 178.071 177.300 -0.483 0.000 1.153 48 P CA 1.271 63.876 63.100 -0.824 0.000 0.777 48 P CB -0.033 31.446 31.700 -0.368 0.000 0.794 49 Q N -0.363 119.246 119.800 -0.319 0.000 2.049 49 Q HA -0.096 4.245 4.340 0.000 0.000 0.198 49 Q C 2.029 177.902 176.000 -0.211 0.000 0.971 49 Q CA 1.519 57.204 55.803 -0.196 0.000 0.833 49 Q CB -0.879 27.798 28.738 -0.102 0.000 0.896 49 Q HN 0.184 nan 8.270 nan 0.000 0.434 50 V N -2.713 117.060 119.914 -0.236 0.000 2.649 50 V HA 0.134 4.254 4.120 0.000 0.000 0.248 50 V C 1.882 177.820 176.094 -0.260 0.000 1.054 50 V CA 1.322 63.511 62.300 -0.186 0.000 1.073 50 V CB -0.975 30.792 31.823 -0.093 0.000 0.699 50 V HN 0.242 nan 8.190 nan 0.000 0.463 51 A N 0.341 122.887 122.820 -0.457 0.000 2.209 51 A HA 0.417 4.738 4.320 0.000 0.000 0.212 51 A C 2.267 179.643 177.584 -0.346 0.000 1.158 51 A CA 1.361 53.118 52.037 -0.467 0.000 0.742 51 A CB -0.614 17.881 19.000 -0.842 0.000 0.790 51 A HN 0.884 nan 8.150 nan 0.000 0.472 52 A N -0.280 122.359 122.820 -0.301 0.000 2.016 52 A HA 0.033 4.353 4.320 0.000 0.000 0.217 52 A C 2.119 179.616 177.584 -0.144 0.000 1.162 52 A CA 1.784 53.699 52.037 -0.203 0.000 0.662 52 A CB -0.742 18.153 19.000 -0.175 0.000 0.812 52 A HN 0.675 nan 8.150 nan 0.000 0.450 53 T N -4.633 109.838 114.554 -0.137 0.000 3.144 53 T HA 0.423 4.773 4.350 0.000 0.000 0.249 53 T C 1.277 175.923 174.700 -0.089 0.000 1.089 53 T CA 0.999 63.040 62.100 -0.097 0.000 0.989 53 T CB 0.117 68.937 68.868 -0.079 0.000 0.992 53 T HN 1.575 nan 8.240 nan 0.000 0.540 54 G N 0.938 109.673 108.800 -0.108 0.000 2.176 54 G HA2 -0.217 3.744 3.960 0.000 0.000 0.253 54 G HA3 -0.217 3.744 3.960 0.000 0.000 0.253 54 G C -0.208 174.643 174.900 -0.083 0.000 0.979 54 G CA 0.152 45.198 45.100 -0.090 0.000 0.641 54 G HN 0.595 nan 8.290 nan 0.000 0.530 55 D N -0.137 120.208 120.400 -0.093 0.000 2.496 55 D HA 0.640 5.280 4.640 0.000 0.000 0.283 55 D C 1.195 177.438 176.300 -0.096 0.000 1.214 55 D CA 1.148 55.108 54.000 -0.067 0.000 1.089 55 D CB -0.018 40.757 40.800 -0.042 0.000 1.141 55 D HN 1.380 nan 8.370 nan 0.000 0.580 56 G N -0.554 108.213 108.800 -0.055 0.000 2.698 56 G HA2 -0.086 3.874 3.960 0.000 0.000 0.225 56 G HA3 -0.086 3.874 3.960 0.000 0.000 0.225 56 G C -2.658 172.182 174.900 -0.099 0.000 1.345 56 G CA -0.690 44.339 45.100 -0.118 0.000 0.871 56 G HN 0.469 nan 8.290 nan 0.000 0.540 57 P HA 0.344 nan 4.420 nan 0.000 0.274 57 P C -0.071 177.152 177.300 -0.129 0.000 1.237 57 P CA 0.008 63.004 63.100 -0.173 0.000 0.793 57 P CB 0.702 32.148 31.700 -0.422 0.000 0.977 58 D N -0.356 120.004 120.400 -0.067 0.000 2.347 58 D HA 0.126 4.767 4.640 0.000 0.000 0.215 58 D C 0.581 176.830 176.300 -0.086 0.000 0.976 58 D CA 0.880 54.843 54.000 -0.062 0.000 0.884 58 D CB 0.001 40.778 40.800 -0.039 0.000 0.915 58 D HN 0.333 nan 8.370 nan 0.000 0.526 59 I N -1.040 119.455 120.570 -0.125 0.000 2.828 59 I HA 0.352 4.522 4.170 0.000 0.000 0.295 59 I C -2.157 173.820 176.117 -0.233 0.000 1.459 59 I CA -0.888 60.314 61.300 -0.164 0.000 1.015 59 I CB 1.975 39.904 38.000 -0.117 0.000 1.345 59 I HN -0.273 nan 8.210 nan 0.000 0.449 60 I N 5.195 125.570 120.570 -0.326 0.000 2.828 60 I HA 0.585 4.755 4.170 0.000 0.000 0.302 60 I C -1.870 174.099 176.117 -0.247 0.000 1.101 60 I CA -0.680 60.446 61.300 -0.290 0.000 1.031 60 I CB 2.253 39.899 38.000 -0.590 0.000 1.231 60 I HN 0.570 nan 8.210 nan 0.000 0.427 61 F N 6.254 126.366 119.950 0.269 0.000 2.507 61 F HA 0.550 5.077 4.527 0.000 0.000 0.328 61 F C -0.618 175.520 175.800 0.564 0.000 1.136 61 F CA -0.279 57.939 58.000 0.363 0.000 0.930 61 F CB 1.489 40.638 39.000 0.249 0.000 1.166 61 F HN 0.401 nan 8.300 nan 0.000 0.436 62 W N 1.415 122.988 121.300 0.455 0.000 2.881 62 W HA 0.662 5.323 4.660 0.000 0.000 0.380 62 W C -1.453 175.140 176.519 0.124 0.000 1.170 62 W CA -1.160 56.404 57.345 0.365 0.000 1.171 62 W CB 1.533 31.316 29.460 0.538 0.000 1.464 62 W HN 0.566 nan 8.180 nan 0.000 0.574 63 A N 0.781 123.563 122.820 -0.064 0.000 2.388 63 A HA 0.234 4.554 4.320 0.000 0.000 0.257 63 A C 0.789 178.299 177.584 -0.124 0.000 1.095 63 A CA 0.706 52.675 52.037 -0.113 0.000 0.791 63 A CB 0.099 18.975 19.000 -0.206 0.000 1.029 63 A HN 0.799 nan 8.150 nan 0.000 0.489 64 H N 1.120 120.055 119.070 -0.225 0.000 2.431 64 H HA -0.250 4.307 4.556 0.000 0.000 0.297 64 H C 1.160 176.499 175.328 0.018 0.000 1.115 64 H CA 1.929 57.824 56.048 -0.255 0.000 1.277 64 H CB -0.215 29.458 29.762 -0.148 0.000 1.372 64 H HN 0.721 nan 8.280 nan 0.000 0.516 65 D N 1.040 121.038 120.400 -0.671 0.000 2.097 65 D HA -0.175 4.466 4.640 0.000 0.000 0.195 65 D C 1.919 178.157 176.300 -0.103 0.000 0.989 65 D CA 0.803 54.596 54.000 -0.345 0.000 0.827 65 D CB -0.332 40.242 40.800 -0.377 0.000 0.966 65 D HN 0.272 nan 8.370 nan 0.000 0.456 66 R N 0.129 120.625 120.500 -0.007 0.000 2.120 66 R HA -0.011 4.329 4.340 0.000 0.000 0.234 66 R C 2.421 178.368 176.300 -0.588 0.000 1.123 66 R CA 0.344 56.312 56.100 -0.219 0.000 0.975 66 R CB -1.159 29.059 30.300 -0.137 0.000 0.866 66 R HN 0.363 nan 8.270 nan 0.000 0.446 67 F N 0.035 119.718 119.950 -0.446 0.000 2.373 67 F HA -0.142 4.385 4.527 0.000 0.000 0.300 67 F C 2.374 178.048 175.800 -0.210 0.000 1.080 67 F CA 0.638 58.487 58.000 -0.253 0.000 1.417 67 F CB -0.275 38.761 39.000 0.060 0.000 1.070 67 F HN 0.188 nan 8.300 nan 0.000 0.546 68 G N 0.029 108.787 108.800 -0.069 0.000 2.414 68 G HA2 -0.185 3.776 3.960 0.000 0.000 0.215 68 G HA3 -0.185 3.776 3.960 0.000 0.000 0.215 68 G C 1.991 176.730 174.900 -0.268 0.000 1.188 68 G CA 0.737 45.764 45.100 -0.121 0.000 0.783 68 G HN 0.439 nan 8.290 nan 0.000 0.537 69 G N -0.141 108.501 108.800 -0.263 0.000 2.442 69 G HA2 -0.173 3.787 3.960 0.000 0.000 0.219 69 G HA3 -0.173 3.787 3.960 0.000 0.000 0.219 69 G C 1.569 176.415 174.900 -0.090 0.000 1.141 69 G CA 0.945 45.929 45.100 -0.193 0.000 0.763 69 G HN 0.561 nan 8.290 nan 0.000 0.554 70 Y N 0.834 121.050 120.300 -0.139 0.000 2.092 70 Y HA -0.006 4.544 4.550 0.000 0.000 0.282 70 Y C 3.356 179.145 175.900 -0.185 0.000 1.126 70 Y CA 0.300 58.309 58.100 -0.151 0.000 1.111 70 Y CB -0.479 37.899 38.460 -0.137 0.000 0.987 70 Y HN 0.248 nan 8.280 nan 0.000 0.489 71 A N 0.502 123.303 122.820 -0.030 0.000 1.903 71 A HA -0.382 3.938 4.320 0.000 0.000 0.219 71 A C 2.160 179.548 177.584 -0.328 0.000 1.191 71 A CA 2.431 54.385 52.037 -0.137 0.000 0.638 71 A CB -1.201 17.714 19.000 -0.141 0.000 0.823 71 A HN 0.620 nan 8.150 nan 0.000 0.451 72 Q N -0.249 119.167 119.800 -0.640 0.000 2.061 72 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 72 Q C 1.462 177.365 176.000 -0.162 0.000 0.984 72 Q CA 1.902 57.386 55.803 -0.533 0.000 0.846 72 Q CB -0.174 28.295 28.738 -0.448 0.000 0.902 72 Q HN 0.601 nan 8.270 nan 0.000 0.421 73 S N -0.382 115.244 115.700 -0.122 0.000 2.803 73 S HA 0.197 4.667 4.470 0.000 0.000 0.228 73 S C 0.820 175.382 174.600 -0.063 0.000 0.953 73 S CA 0.420 58.580 58.200 -0.068 0.000 0.983 73 S CB 0.123 63.285 63.200 -0.064 0.000 0.784 73 S HN 0.691 nan 8.310 nan 0.000 0.498 74 G N 1.441 110.210 108.800 -0.051 0.000 2.203 74 G HA2 -0.289 3.671 3.960 0.000 0.000 0.263 74 G HA3 -0.289 3.671 3.960 0.000 0.000 0.263 74 G C 0.575 175.451 174.900 -0.041 0.000 1.012 74 G CA 0.498 45.583 45.100 -0.026 0.000 0.749 74 G HN 0.567 nan 8.290 nan 0.000 0.512 75 L N -1.098 120.091 121.223 -0.057 0.000 2.313 75 L HA 0.274 4.614 4.340 0.000 0.000 0.214 75 L C 1.455 178.308 176.870 -0.029 0.000 1.119 75 L CA 0.570 55.353 54.840 -0.094 0.000 0.809 75 L CB -0.104 41.848 42.059 -0.178 0.000 0.933 75 L HN 0.247 nan 8.230 nan 0.000 0.449 76 L N 0.019 121.253 121.223 0.018 0.000 2.317 76 L HA 0.529 4.869 4.340 0.000 0.000 0.281 76 L C 0.201 177.108 176.870 0.062 0.000 1.024 76 L CA -0.661 54.211 54.840 0.052 0.000 0.810 76 L CB 1.604 43.726 42.059 0.105 0.000 1.240 76 L HN -0.106 nan 8.230 nan 0.000 0.427 77 A N 2.498 125.355 122.820 0.062 0.000 2.409 77 A HA 0.151 4.471 4.320 0.000 0.000 0.262 77 A C 0.237 177.876 177.584 0.092 0.000 1.113 77 A CA -0.278 51.797 52.037 0.065 0.000 0.790 77 A CB 0.206 19.240 19.000 0.055 0.000 1.046 77 A HN 0.801 nan 8.150 nan 0.000 0.496 78 E N 1.282 121.531 120.200 0.081 0.000 2.480 78 E HA 0.167 4.517 4.350 0.000 0.000 0.258 78 E C -0.663 175.986 176.600 0.081 0.000 0.984 78 E CA 0.132 56.581 56.400 0.082 0.000 0.930 78 E CB 0.083 29.821 29.700 0.064 0.000 0.936 78 E HN 0.539 nan 8.360 nan 0.000 0.466 79 I N 1.630 122.247 120.570 0.079 0.000 2.355 79 I HA 0.301 4.472 4.170 0.000 0.000 0.288 79 I C -0.242 175.871 176.117 -0.006 0.000 0.999 79 I CA -0.651 60.695 61.300 0.077 0.000 1.163 79 I CB 1.715 39.780 38.000 0.108 0.000 1.316 79 I HN 0.183 nan 8.210 nan 0.000 0.454 80 T N 3.988 118.549 114.554 0.012 0.000 2.893 80 T HA 0.630 4.980 4.350 0.000 0.000 0.324 80 T C -1.701 172.984 174.700 -0.025 0.000 1.082 80 T CA -1.027 61.056 62.100 -0.029 0.000 0.983 80 T CB 0.940 69.800 68.868 -0.013 0.000 1.005 80 T HN 0.586 nan 8.240 nan 0.000 0.475 81 P HA 0.465 nan 4.420 nan 0.000 0.311 81 P C -0.922 176.358 177.300 -0.034 0.000 1.395 81 P CA 0.094 63.159 63.100 -0.057 0.000 0.860 81 P CB 0.537 32.180 31.700 -0.096 0.000 2.148 82 D N -2.014 118.390 120.400 0.008 0.000 2.661 82 D HA 0.121 4.761 4.640 0.000 0.000 0.228 82 D C 0.356 176.649 176.300 -0.011 0.000 1.183 82 D CA -0.663 53.343 54.000 0.009 0.000 0.844 82 D CB 1.923 42.755 40.800 0.054 0.000 1.555 82 D HN 0.248 nan 8.370 nan 0.000 0.453 83 K N -0.267 120.099 120.400 -0.057 0.000 2.280 83 K HA -0.024 4.297 4.320 0.000 0.000 0.202 83 K C 1.460 178.035 176.600 -0.042 0.000 1.047 83 K CA 1.445 57.676 56.287 -0.093 0.000 0.942 83 K CB -0.194 32.255 32.500 -0.085 0.000 0.739 83 K HN 0.306 nan 8.250 nan 0.000 0.457 84 A N -0.218 122.610 122.820 0.013 0.000 2.169 84 A HA 0.112 4.433 4.320 0.000 0.000 0.212 84 A C 1.686 179.321 177.584 0.085 0.000 1.153 84 A CA 0.297 52.355 52.037 0.034 0.000 0.756 84 A CB -0.547 18.479 19.000 0.043 0.000 0.813 84 A HN 0.485 nan 8.150 nan 0.000 0.471 85 F N -0.017 119.927 119.950 -0.010 0.000 2.374 85 F HA 0.041 4.568 4.527 0.000 0.000 0.291 85 F C 2.272 178.112 175.800 0.067 0.000 1.084 85 F CA 1.111 59.137 58.000 0.043 0.000 1.413 85 F CB -0.017 39.030 39.000 0.079 0.000 1.099 85 F HN 0.211 nan 8.300 nan 0.000 0.534 86 Q N 0.085 119.920 119.800 0.059 0.000 2.297 86 Q HA -0.210 4.130 4.340 0.000 0.000 0.208 86 Q C 1.017 177.047 176.000 0.049 0.000 0.981 86 Q CA 1.571 57.304 55.803 -0.117 0.000 0.876 86 Q CB -0.159 28.247 28.738 -0.553 0.000 0.921 86 Q HN 0.418 nan 8.270 nan 0.000 0.446 87 D N -0.123 120.257 120.400 -0.034 0.000 2.347 87 D HA -0.038 4.602 4.640 0.000 0.000 0.213 87 D C 1.119 177.361 176.300 -0.098 0.000 0.985 87 D CA 0.597 54.575 54.000 -0.037 0.000 0.879 87 D CB 0.134 40.904 40.800 -0.051 0.000 0.919 87 D HN 0.204 nan 8.370 nan 0.000 0.526 88 K N -0.018 120.277 120.400 -0.176 0.000 2.283 88 K HA 0.040 4.360 4.320 0.000 0.000 0.202 88 K C 0.946 177.422 176.600 -0.206 0.000 1.048 88 K CA 0.559 56.693 56.287 -0.255 0.000 0.948 88 K CB 0.463 32.669 32.500 -0.488 0.000 0.742 88 K HN 0.134 nan 8.250 nan 0.000 0.458 89 L N -0.396 120.777 121.223 -0.083 0.000 2.335 89 L HA 0.325 4.665 4.340 0.000 0.000 0.268 89 L C -0.224 176.601 176.870 -0.075 0.000 1.016 89 L CA -1.304 53.491 54.840 -0.075 0.000 0.805 89 L CB 0.392 42.396 42.059 -0.092 0.000 1.311 89 L HN -0.100 nan 8.230 nan 0.000 0.456 90 Y N 1.446 121.691 120.300 -0.091 0.000 2.480 90 Y HA 0.106 4.657 4.550 0.000 0.000 0.341 90 Y C -1.306 174.584 175.900 -0.017 0.000 1.031 90 Y CA -1.390 56.694 58.100 -0.026 0.000 1.295 90 Y CB 0.234 38.677 38.460 -0.027 0.000 1.162 90 Y HN 0.369 nan 8.280 nan 0.000 0.523 91 P HA -0.297 nan 4.420 nan 0.000 0.218 91 P C 1.405 178.928 177.300 0.371 0.000 1.147 91 P CA 1.686 65.062 63.100 0.461 0.000 0.827 91 P CB -0.202 31.676 31.700 0.296 0.000 0.778 92 F N 0.754 120.833 119.950 0.215 0.000 2.163 92 F HA -0.094 4.433 4.527 0.000 0.000 0.297 92 F C 2.015 177.839 175.800 0.040 0.000 1.094 92 F CA 1.691 59.761 58.000 0.117 0.000 1.290 92 F CB -2.236 36.801 39.000 0.062 0.000 1.017 92 F HN -0.135 nan 8.300 nan 0.000 0.483 93 T N -3.038 110.885 114.554 -1.052 0.000 2.897 93 T HA -0.253 4.097 4.350 0.000 0.000 0.271 93 T C 1.440 175.849 174.700 -0.485 0.000 1.084 93 T CA 1.452 63.021 62.100 -0.884 0.000 1.123 93 T CB -1.279 67.008 68.868 -0.969 0.000 0.865 93 T HN 0.633 nan 8.240 nan 0.000 0.496 94 W N 1.707 122.920 121.300 -0.146 0.000 2.476 94 W HA 0.150 4.811 4.660 0.000 0.000 0.281 94 W C 1.590 178.119 176.519 0.017 0.000 1.230 94 W CA -0.045 57.274 57.345 -0.044 0.000 1.287 94 W CB -0.084 29.368 29.460 -0.013 0.000 1.108 94 W HN 0.181 nan 8.180 nan 0.000 0.567 95 D N -0.006 120.539 120.400 0.242 0.000 2.392 95 D HA -0.051 4.589 4.640 0.000 0.000 0.228 95 D C 1.694 178.026 176.300 0.053 0.000 1.003 95 D CA 0.960 55.083 54.000 0.205 0.000 0.917 95 D CB -0.256 40.635 40.800 0.152 0.000 0.890 95 D HN 0.129 nan 8.370 nan 0.000 0.532 96 A N -0.143 122.686 122.820 0.014 0.000 2.430 96 A HA 0.277 4.597 4.320 0.000 0.000 0.243 96 A C 0.746 178.335 177.584 0.009 0.000 1.254 96 A CA -0.184 51.807 52.037 -0.076 0.000 0.914 96 A CB 0.390 19.229 19.000 -0.268 0.000 0.998 96 A HN 0.102 nan 8.150 nan 0.000 0.515 97 V N -1.444 118.540 119.914 0.116 0.000 2.719 97 V HA 0.483 4.603 4.120 0.000 0.000 0.330 97 V C -0.536 175.698 176.094 0.234 0.000 1.224 97 V CA -0.638 61.759 62.300 0.161 0.000 1.314 97 V CB -0.730 31.156 31.823 0.106 0.000 1.416 97 V HN 0.468 nan 8.190 nan 0.000 0.651 98 R N -0.039 120.621 120.500 0.267 0.000 2.713 98 R HA 0.401 4.741 4.340 0.000 0.000 0.282 98 R C -1.963 174.506 176.300 0.282 0.000 1.472 98 R CA -0.611 55.643 56.100 0.256 0.000 1.060 98 R CB 1.159 31.589 30.300 0.217 0.000 1.237 98 R HN 0.367 nan 8.270 nan 0.000 0.484 99 Y N 3.426 123.823 120.300 0.162 0.000 2.404 99 Y HA 0.135 4.685 4.550 0.000 0.000 0.344 99 Y C 0.017 175.982 175.900 0.107 0.000 0.995 99 Y CA 0.267 58.451 58.100 0.139 0.000 1.201 99 Y CB 0.699 39.233 38.460 0.123 0.000 1.151 99 Y HN 0.864 nan 8.280 nan 0.000 0.517 100 N N 4.403 122.902 118.700 -0.336 0.000 2.688 100 N HA -0.255 4.485 4.740 0.000 0.000 0.258 100 N C 0.925 176.408 175.510 -0.044 0.000 1.016 100 N CA 0.681 53.609 53.050 -0.204 0.000 0.747 100 N CB -0.923 37.447 38.487 -0.195 0.000 0.895 100 N HN 1.157 nan 8.380 nan 0.000 0.543 101 G N -0.146 108.646 108.800 -0.012 0.000 2.609 101 G HA2 -0.443 3.517 3.960 0.000 0.000 0.235 101 G HA3 -0.443 3.517 3.960 0.000 0.000 0.235 101 G C 0.099 175.027 174.900 0.046 0.000 1.177 101 G CA 0.976 46.081 45.100 0.008 0.000 0.707 101 G HN 0.667 nan 8.290 nan 0.000 0.513 102 K N 1.398 121.836 120.400 0.064 0.000 2.322 102 K HA 0.631 4.951 4.320 0.000 0.000 0.283 102 K C 0.018 176.687 176.600 0.116 0.000 1.042 102 K CA -0.848 55.484 56.287 0.076 0.000 0.958 102 K CB 1.411 33.955 32.500 0.074 0.000 0.984 102 K HN 0.211 nan 8.250 nan 0.000 0.473 103 L N 3.629 124.907 121.223 0.091 0.000 2.453 103 L HA 0.077 4.417 4.340 0.000 0.000 0.272 103 L C 1.110 178.061 176.870 0.135 0.000 1.182 103 L CA 0.364 55.273 54.840 0.115 0.000 0.858 103 L CB 0.121 42.213 42.059 0.055 0.000 1.120 103 L HN 0.812 nan 8.230 nan 0.000 0.474 104 I N -0.811 119.867 120.570 0.180 0.000 4.541 104 I HA 0.741 4.912 4.170 0.000 0.000 0.337 104 I C 0.258 176.529 176.117 0.255 0.000 1.338 104 I CA -0.175 61.252 61.300 0.212 0.000 1.244 104 I CB 0.533 38.687 38.000 0.257 0.000 1.417 104 I HN 0.523 nan 8.210 nan 0.000 0.501 105 A N 0.426 123.378 122.820 0.220 0.000 2.594 105 A HA 0.646 4.966 4.320 0.000 0.000 0.296 105 A C -2.062 175.611 177.584 0.149 0.000 1.056 105 A CA -0.348 51.833 52.037 0.240 0.000 0.693 105 A CB 0.558 19.715 19.000 0.262 0.000 1.278 105 A HN 0.160 nan 8.150 nan 0.000 0.408 106 Y N 2.211 122.575 120.300 0.105 0.000 2.365 106 Y HA 0.423 4.973 4.550 0.000 0.000 0.340 106 Y C -1.860 174.008 175.900 -0.053 0.000 1.016 106 Y CA -1.524 56.620 58.100 0.073 0.000 1.196 106 Y CB 0.898 39.418 38.460 0.100 0.000 1.167 106 Y HN 0.432 nan 8.280 nan 0.000 0.509 107 P HA 0.136 nan 4.420 nan 0.000 0.279 107 P C -0.121 177.143 177.300 -0.061 0.000 1.239 107 P CA 0.081 63.067 63.100 -0.190 0.000 0.789 107 P CB 1.788 33.198 31.700 -0.484 0.000 0.933 108 I N 0.630 121.191 120.570 -0.014 0.000 3.623 108 I HA 0.327 4.497 4.170 0.000 0.000 0.253 108 I C 0.913 177.033 176.117 0.004 0.000 1.144 108 I CA 0.163 61.488 61.300 0.043 0.000 1.461 108 I CB -1.016 37.064 38.000 0.133 0.000 1.575 108 I HN 0.296 nan 8.210 nan 0.000 0.445 109 A N 1.263 124.079 122.820 -0.006 0.000 2.414 109 A HA 0.714 5.034 4.320 0.000 0.000 0.306 109 A C -1.010 176.567 177.584 -0.011 0.000 1.054 109 A CA -0.356 51.675 52.037 -0.009 0.000 0.724 109 A CB 1.907 20.897 19.000 -0.016 0.000 1.267 109 A HN -0.077 nan 8.150 nan 0.000 0.418 110 V N 1.643 121.558 119.914 0.001 0.000 2.435 110 V HA 0.541 4.661 4.120 0.000 0.000 0.290 110 V C 0.008 176.123 176.094 0.036 0.000 1.030 110 V CA -0.309 62.010 62.300 0.032 0.000 0.881 110 V CB 1.399 33.258 31.823 0.059 0.000 0.983 110 V HN 0.953 nan 8.190 nan 0.000 0.445 111 E N 3.574 123.819 120.200 0.076 0.000 2.244 111 E HA 0.736 5.086 4.350 0.000 0.000 0.260 111 E C -0.865 175.833 176.600 0.163 0.000 0.884 111 E CA -0.408 56.044 56.400 0.087 0.000 0.777 111 E CB 1.628 31.388 29.700 0.099 0.000 1.197 111 E HN 0.874 nan 8.360 nan 0.000 0.416 112 A N 4.327 127.218 122.820 0.118 0.000 2.527 112 A HA 0.610 4.930 4.320 0.000 0.000 0.293 112 A C -0.963 176.675 177.584 0.089 0.000 1.117 112 A CA -0.804 51.321 52.037 0.145 0.000 0.723 112 A CB 0.954 20.005 19.000 0.085 0.000 1.313 112 A HN 0.662 nan 8.150 nan 0.000 0.411 113 L N 0.995 122.280 121.223 0.104 0.000 2.452 113 L HA 0.454 4.794 4.340 0.000 0.000 0.267 113 L C 0.465 177.349 176.870 0.023 0.000 1.188 113 L CA 0.080 54.956 54.840 0.060 0.000 0.821 113 L CB 1.035 43.143 42.059 0.081 0.000 1.102 113 L HN 0.688 nan 8.230 nan 0.000 0.470 114 S N 1.396 117.105 115.700 0.015 0.000 2.627 114 S HA 0.515 4.985 4.470 0.000 0.000 0.283 114 S C -0.773 173.819 174.600 -0.013 0.000 1.127 114 S CA -0.688 57.520 58.200 0.015 0.000 0.863 114 S CB 1.976 65.213 63.200 0.062 0.000 1.121 114 S HN 0.426 nan 8.310 nan 0.000 0.479 115 L N 2.542 123.753 121.223 -0.021 0.000 2.261 115 L HA 0.481 4.821 4.340 0.000 0.000 0.289 115 L C -1.613 175.282 176.870 0.042 0.000 1.059 115 L CA -0.497 54.320 54.840 -0.038 0.000 0.816 115 L CB 0.072 42.086 42.059 -0.075 0.000 1.191 115 L HN 0.534 nan 8.230 nan 0.000 0.431 116 I N 5.969 126.510 120.570 -0.047 0.000 2.336 116 I HA 0.318 4.488 4.170 0.000 0.000 0.292 116 I C -0.279 175.852 176.117 0.023 0.000 0.991 116 I CA -0.232 61.027 61.300 -0.068 0.000 1.227 116 I CB 0.931 38.741 38.000 -0.316 0.000 1.366 116 I HN 0.391 nan 8.210 nan 0.000 0.466 117 Y N 3.308 123.698 120.300 0.149 0.000 2.662 117 Y HA 0.703 5.254 4.550 0.000 0.000 0.335 117 Y C -0.713 175.426 175.900 0.399 0.000 1.066 117 Y CA -1.449 56.813 58.100 0.269 0.000 1.116 117 Y CB 1.142 39.663 38.460 0.102 0.000 1.308 117 Y HN 0.449 nan 8.280 nan 0.000 0.502 118 N N 0.970 119.891 118.700 0.369 0.000 2.518 118 N HA 0.248 4.988 4.740 0.000 0.000 0.254 118 N C -0.339 175.263 175.510 0.153 0.000 0.979 118 N CA -0.639 52.485 53.050 0.124 0.000 0.930 118 N CB 1.326 39.812 38.487 -0.002 0.000 1.152 118 N HN 0.766 nan 8.380 nan 0.000 0.505 119 K N 1.191 121.623 120.400 0.053 0.000 2.442 119 K HA -0.113 4.208 4.320 0.000 0.000 0.199 119 K C 0.118 176.758 176.600 0.067 0.000 1.044 119 K CA 1.022 57.373 56.287 0.107 0.000 0.941 119 K CB 0.310 32.819 32.500 0.015 0.000 0.759 119 K HN 0.562 nan 8.250 nan 0.000 0.472 120 D N 0.729 121.149 120.400 0.032 0.000 2.110 120 D HA -0.091 4.550 4.640 0.000 0.000 0.202 120 D C 1.875 178.191 176.300 0.028 0.000 0.975 120 D CA 1.073 55.082 54.000 0.014 0.000 0.839 120 D CB -0.121 40.671 40.800 -0.014 0.000 0.996 120 D HN 0.147 nan 8.370 nan 0.000 0.464 121 L N -0.663 120.584 121.223 0.041 0.000 2.307 121 L HA 0.121 4.461 4.340 0.000 0.000 0.211 121 L C 0.294 177.202 176.870 0.063 0.000 1.099 121 L CA 0.185 55.051 54.840 0.045 0.000 0.816 121 L CB 0.349 42.434 42.059 0.043 0.000 0.952 121 L HN -0.019 nan 8.230 nan 0.000 0.455 122 L N 0.754 122.038 121.223 0.102 0.000 2.518 122 L HA 0.397 4.737 4.340 0.000 0.000 0.262 122 L C -2.175 174.784 176.870 0.148 0.000 0.982 122 L CA -1.630 53.268 54.840 0.096 0.000 0.873 122 L CB 1.554 43.664 42.059 0.084 0.000 1.198 122 L HN -0.287 nan 8.230 nan 0.000 0.427 123 P HA -0.008 nan 4.420 nan 0.000 0.224 123 P C -0.285 177.061 177.300 0.077 0.000 1.157 123 P CA 0.638 63.804 63.100 0.110 0.000 0.799 123 P CB 0.420 32.150 31.700 0.050 0.000 0.809 124 N N 0.078 118.758 118.700 -0.033 0.000 2.519 124 N HA 0.243 4.983 4.740 0.000 0.000 0.286 124 N C -2.823 172.555 175.510 -0.220 0.000 1.079 124 N CA -1.721 51.248 53.050 -0.136 0.000 0.878 124 N CB 2.306 40.744 38.487 -0.081 0.000 1.375 124 N HN -0.185 nan 8.380 nan 0.000 0.514 125 P HA 0.291 nan 4.420 nan 0.000 0.275 125 P C -2.083 175.063 177.300 -0.257 0.000 1.266 125 P CA -0.808 62.043 63.100 -0.414 0.000 0.793 125 P CB 0.643 31.883 31.700 -0.766 0.000 1.074 126 P HA -0.089 nan 4.420 nan 0.000 0.209 126 P C 0.193 177.395 177.300 -0.164 0.000 1.203 126 P CA 1.373 64.382 63.100 -0.152 0.000 0.916 126 P CB -0.049 31.572 31.700 -0.133 0.000 0.763 127 K N -2.695 117.580 120.400 -0.209 0.000 3.510 127 K HA -0.074 4.246 4.320 0.000 0.000 0.280 127 K C -0.065 176.427 176.600 -0.180 0.000 1.307 127 K CA 1.282 57.447 56.287 -0.204 0.000 0.955 127 K CB -2.514 29.893 32.500 -0.156 0.000 1.363 127 K HN 0.471 nan 8.250 nan 0.000 0.492 128 T N -1.640 112.820 114.554 -0.157 0.000 2.949 128 T HA 0.368 4.718 4.350 0.000 0.000 0.300 128 T C 0.687 175.384 174.700 -0.004 0.000 0.988 128 T CA -0.277 61.781 62.100 -0.070 0.000 0.993 128 T CB 0.202 69.062 68.868 -0.014 0.000 0.984 128 T HN 0.285 nan 8.240 nan 0.000 0.442 129 W N 2.637 123.959 121.300 0.037 0.000 2.274 129 W HA -0.212 4.448 4.660 0.000 0.000 0.314 129 W C 1.966 178.634 176.519 0.249 0.000 1.254 129 W CA 1.776 59.184 57.345 0.105 0.000 1.265 129 W CB 0.106 29.548 29.460 -0.030 0.000 1.141 129 W HN 0.777 nan 8.180 nan 0.000 0.505 130 E N -0.673 119.755 120.200 0.379 0.000 2.204 130 E HA -0.202 4.148 4.350 0.000 0.000 0.194 130 E C 1.799 178.554 176.600 0.259 0.000 0.989 130 E CA 1.285 57.901 56.400 0.360 0.000 0.824 130 E CB -0.284 29.529 29.700 0.188 0.000 0.756 130 E HN 0.354 nan 8.360 nan 0.000 0.477 131 E N 0.360 120.654 120.200 0.156 0.000 2.216 131 E HA -0.108 4.242 4.350 0.000 0.000 0.192 131 E C 1.828 178.471 176.600 0.072 0.000 0.988 131 E CA 0.274 56.724 56.400 0.083 0.000 0.834 131 E CB 0.053 29.769 29.700 0.026 0.000 0.772 131 E HN 0.226 nan 8.360 nan 0.000 0.479 132 I N 1.395 122.028 120.570 0.104 0.000 2.248 132 I HA -0.253 3.917 4.170 0.000 0.000 0.248 132 I C -0.984 175.113 176.117 -0.034 0.000 1.107 132 I CA 1.078 62.411 61.300 0.056 0.000 1.373 132 I CB -0.706 37.372 38.000 0.129 0.000 1.055 132 I HN 0.185 nan 8.210 nan 0.000 0.418 133 P HA -0.139 nan 4.420 nan 0.000 0.216 133 P C 1.484 178.710 177.300 -0.123 0.000 1.153 133 P CA 1.680 64.547 63.100 -0.388 0.000 0.848 133 P CB -0.039 31.515 31.700 -0.242 0.000 0.787 134 A N -0.406 122.415 122.820 0.002 0.000 1.972 134 A HA -0.142 4.178 4.320 0.000 0.000 0.219 134 A C 2.132 179.747 177.584 0.052 0.000 1.169 134 A CA 1.225 53.293 52.037 0.051 0.000 0.635 134 A CB -1.479 17.550 19.000 0.048 0.000 0.810 134 A HN 0.061 nan 8.150 nan 0.000 0.446 135 L N -0.267 120.975 121.223 0.032 0.000 2.056 135 L HA -0.175 4.165 4.340 0.000 0.000 0.207 135 L C 2.284 179.194 176.870 0.066 0.000 1.078 135 L CA 2.397 57.260 54.840 0.038 0.000 0.749 135 L CB -1.448 40.624 42.059 0.022 0.000 0.901 135 L HN 0.494 nan 8.230 nan 0.000 0.433 136 D N 0.337 120.792 120.400 0.092 0.000 2.106 136 D HA -0.248 4.392 4.640 0.000 0.000 0.191 136 D C 2.054 178.437 176.300 0.137 0.000 0.997 136 D CA 1.622 55.715 54.000 0.154 0.000 0.834 136 D CB 0.233 41.223 40.800 0.318 0.000 0.956 136 D HN 0.008 nan 8.370 nan 0.000 0.448 137 K N 0.311 120.801 120.400 0.150 0.000 2.059 137 K HA -0.212 4.108 4.320 0.000 0.000 0.212 137 K C 2.107 178.747 176.600 0.067 0.000 1.050 137 K CA 1.652 58.000 56.287 0.102 0.000 0.927 137 K CB -0.277 32.285 32.500 0.103 0.000 0.714 137 K HN 0.374 nan 8.250 nan 0.000 0.447 138 E N 0.319 120.555 120.200 0.061 0.000 2.047 138 E HA -0.177 4.173 4.350 0.000 0.000 0.191 138 E C 1.801 178.427 176.600 0.042 0.000 0.987 138 E CA 1.082 57.509 56.400 0.044 0.000 0.799 138 E CB 0.023 29.745 29.700 0.036 0.000 0.752 138 E HN 0.218 nan 8.360 nan 0.000 0.449 139 L N 0.790 122.044 121.223 0.051 0.000 2.034 139 L HA -0.079 4.261 4.340 0.000 0.000 0.203 139 L C 2.868 179.766 176.870 0.046 0.000 1.074 139 L CA 1.193 56.062 54.840 0.049 0.000 0.748 139 L CB -0.712 41.382 42.059 0.059 0.000 0.905 139 L HN 0.147 nan 8.230 nan 0.000 0.439 140 K N 1.119 121.553 120.400 0.056 0.000 2.184 140 K HA -0.333 3.987 4.320 0.000 0.000 0.210 140 K C 1.944 178.564 176.600 0.033 0.000 1.048 140 K CA 1.982 58.297 56.287 0.047 0.000 0.931 140 K CB -0.224 32.308 32.500 0.054 0.000 0.718 140 K HN 0.310 nan 8.250 nan 0.000 0.465 141 A N 1.955 124.795 122.820 0.032 0.000 1.903 141 A HA -0.241 4.079 4.320 0.000 0.000 0.219 141 A C 1.931 179.527 177.584 0.019 0.000 1.191 141 A CA 2.391 54.443 52.037 0.024 0.000 0.638 141 A CB -0.577 18.438 19.000 0.024 0.000 0.823 141 A HN 0.689 nan 8.150 nan 0.000 0.451 142 K N -1.290 119.123 120.400 0.021 0.000 2.404 142 K HA 0.417 4.737 4.320 0.000 0.000 0.194 142 K C 0.744 177.353 176.600 0.016 0.000 1.023 142 K CA 0.511 56.808 56.287 0.016 0.000 1.094 142 K CB -0.438 32.072 32.500 0.016 0.000 0.841 142 K HN 1.095 nan 8.250 nan 0.000 0.523 143 G N 1.133 109.945 108.800 0.020 0.000 2.685 143 G HA2 -0.175 3.785 3.960 0.000 0.000 0.387 143 G HA3 -0.175 3.785 3.960 0.000 0.000 0.387 143 G C -1.359 173.558 174.900 0.029 0.000 1.324 143 G CA -0.534 44.579 45.100 0.021 0.000 0.878 143 G HN 0.361 nan 8.290 nan 0.000 0.527 144 K N -1.391 119.028 120.400 0.031 0.000 7.076 144 K HA 0.069 4.389 4.320 0.000 0.000 0.747 144 K C 0.617 177.254 176.600 0.061 0.000 2.505 144 K CA 1.098 57.411 56.287 0.043 0.000 1.814 144 K CB -1.039 31.483 32.500 0.038 0.000 2.142 144 K HN 1.950 nan 8.250 nan 0.000 0.274 145 S N 1.633 117.379 115.700 0.077 0.000 2.617 145 S HA 0.644 5.114 4.470 0.000 0.000 0.269 145 S C 1.423 176.094 174.600 0.118 0.000 1.292 145 S CA -0.390 57.869 58.200 0.099 0.000 1.010 145 S CB 1.848 65.112 63.200 0.106 0.000 0.944 145 S HN 0.718 nan 8.310 nan 0.000 0.536 146 A N 0.876 123.772 122.820 0.126 0.000 1.872 146 A HA 0.302 4.622 4.320 0.000 0.000 0.214 146 A C 0.584 178.258 177.584 0.150 0.000 1.187 146 A CA 0.936 53.045 52.037 0.121 0.000 0.614 146 A CB -0.555 18.504 19.000 0.098 0.000 0.826 146 A HN 0.820 nan 8.150 nan 0.000 0.442 147 L N -1.341 119.990 121.223 0.180 0.000 2.464 147 L HA 0.721 5.061 4.340 0.000 0.000 0.266 147 L C -1.151 175.885 176.870 0.276 0.000 0.965 147 L CA -0.152 54.833 54.840 0.242 0.000 0.833 147 L CB 1.820 44.042 42.059 0.271 0.000 1.296 147 L HN 0.317 nan 8.230 nan 0.000 0.405 148 M N 6.267 126.056 119.600 0.314 0.000 2.224 148 M HA 0.569 5.049 4.480 0.000 0.000 0.281 148 M C -1.583 174.932 176.300 0.359 0.000 1.025 148 M CA -0.365 55.087 55.300 0.252 0.000 0.954 148 M CB 1.868 34.567 32.600 0.165 0.000 1.639 148 M HN 0.628 nan 8.290 nan 0.000 0.461 149 F N 0.490 120.507 119.950 0.112 0.000 2.831 149 F HA 0.587 5.114 4.527 0.000 0.000 0.318 149 F C -0.847 175.013 175.800 0.099 0.000 1.174 149 F CA -1.312 56.763 58.000 0.125 0.000 0.918 149 F CB 0.873 39.986 39.000 0.188 0.000 1.364 149 F HN 0.379 nan 8.300 nan 0.000 0.475 150 N N 1.330 120.109 118.700 0.131 0.000 2.427 150 N HA 0.218 4.958 4.740 0.000 0.000 0.269 150 N C -0.152 175.298 175.510 -0.100 0.000 1.235 150 N CA 0.128 53.123 53.050 -0.093 0.000 0.934 150 N CB 0.475 38.683 38.487 -0.466 0.000 1.121 150 N HN 0.767 nan 8.380 nan 0.000 0.480 151 L N 2.357 123.475 121.223 -0.175 0.000 2.693 151 L HA 0.150 4.490 4.340 0.000 0.000 0.235 151 L C 1.729 178.585 176.870 -0.023 0.000 1.127 151 L CA -0.116 54.642 54.840 -0.138 0.000 0.914 151 L CB 0.185 42.106 42.059 -0.231 0.000 1.193 151 L HN 0.445 nan 8.230 nan 0.000 0.502 152 Q N 0.267 120.060 119.800 -0.012 0.000 2.061 152 Q HA 0.082 4.422 4.340 0.000 0.000 0.195 152 Q C 0.450 176.494 176.000 0.073 0.000 0.967 152 Q CA 0.769 56.582 55.803 0.017 0.000 0.829 152 Q CB 0.090 28.825 28.738 -0.005 0.000 0.900 152 Q HN 0.386 nan 8.270 nan 0.000 0.450 153 E N 1.518 121.783 120.200 0.109 0.000 2.374 153 E HA 0.087 4.437 4.350 0.000 0.000 0.260 153 E C -1.765 175.031 176.600 0.326 0.000 1.101 153 E CA -1.712 54.810 56.400 0.204 0.000 0.907 153 E CB 0.345 30.217 29.700 0.287 0.000 1.014 153 E HN 0.010 nan 8.360 nan 0.000 0.427 154 P HA 0.011 nan 4.420 nan 0.000 0.238 154 P C 1.219 178.895 177.300 0.627 0.000 1.183 154 P CA 0.408 63.790 63.100 0.470 0.000 0.813 154 P CB 0.024 32.020 31.700 0.494 0.000 0.944 155 Y N -0.204 120.317 120.300 0.369 0.000 2.274 155 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 155 Y C 1.478 177.519 175.900 0.236 0.000 1.145 155 Y CA 1.605 59.905 58.100 0.333 0.000 1.203 155 Y CB -0.621 37.789 38.460 -0.084 0.000 0.984 155 Y HN -0.212 nan 8.280 nan 0.000 0.533 156 F N -1.191 119.044 119.950 0.475 0.000 2.743 156 F HA 0.004 4.532 4.527 0.000 0.000 0.297 156 F C 2.213 178.287 175.800 0.456 0.000 1.131 156 F CA 1.138 59.409 58.000 0.451 0.000 1.426 156 F CB -0.161 39.107 39.000 0.447 0.000 1.116 156 F HN 0.083 nan 8.300 nan 0.000 0.583 157 T N -4.515 110.368 114.554 0.548 0.000 2.971 157 T HA -0.089 4.261 4.350 0.000 0.000 0.252 157 T C 1.768 176.651 174.700 0.306 0.000 1.022 157 T CA -0.218 62.130 62.100 0.413 0.000 0.980 157 T CB -0.604 68.448 68.868 0.307 0.000 1.044 157 T HN 0.467 nan 8.240 nan 0.000 0.501 158 W N 3.472 124.894 121.300 0.204 0.000 2.358 158 W HA -0.003 4.657 4.660 0.000 0.000 0.303 158 W C -1.672 174.834 176.519 -0.021 0.000 1.208 158 W CA 1.094 58.518 57.345 0.132 0.000 1.274 158 W CB -1.195 28.437 29.460 0.288 0.000 1.138 158 W HN 0.216 nan 8.180 nan 0.000 0.515 159 P HA -0.277 nan 4.420 nan 0.000 0.220 159 P C 2.037 179.220 177.300 -0.195 0.000 1.155 159 P CA 1.801 64.852 63.100 -0.082 0.000 0.880 159 P CB -0.591 31.136 31.700 0.045 0.000 0.790 160 L N -0.967 120.118 121.223 -0.230 0.000 2.131 160 L HA -0.037 4.303 4.340 0.000 0.000 0.206 160 L C 2.347 178.929 176.870 -0.480 0.000 1.087 160 L CA 1.438 56.014 54.840 -0.439 0.000 0.767 160 L CB -0.862 40.737 42.059 -0.765 0.000 0.917 160 L HN -0.088 nan 8.230 nan 0.000 0.441 161 I N 0.566 120.818 120.570 -0.529 0.000 2.252 161 I HA -0.207 3.963 4.170 0.000 0.000 0.245 161 I C 2.738 178.433 176.117 -0.704 0.000 1.102 161 I CA 1.121 62.074 61.300 -0.577 0.000 1.385 161 I CB -0.644 37.025 38.000 -0.552 0.000 1.064 161 I HN 0.219 nan 8.210 nan 0.000 0.414 162 A N 0.991 123.174 122.820 -1.062 0.000 2.125 162 A HA -0.064 4.256 4.320 0.000 0.000 0.219 162 A C 2.559 179.968 177.584 -0.290 0.000 1.156 162 A CA 1.428 53.037 52.037 -0.713 0.000 0.671 162 A CB -0.698 17.917 19.000 -0.642 0.000 0.794 162 A HN 0.434 nan 8.150 nan 0.000 0.459 163 A N 0.094 122.765 122.820 -0.250 0.000 1.915 163 A HA -0.282 4.038 4.320 0.000 0.000 0.220 163 A C 1.774 179.356 177.584 -0.003 0.000 1.198 163 A CA 2.269 54.269 52.037 -0.061 0.000 0.647 163 A CB -0.549 18.464 19.000 0.021 0.000 0.825 163 A HN 0.422 nan 8.150 nan 0.000 0.456 164 D N -2.552 117.854 120.400 0.010 0.000 2.325 164 D HA 0.349 4.989 4.640 0.000 0.000 0.225 164 D C 0.953 177.247 176.300 -0.010 0.000 1.096 164 D CA 1.070 55.065 54.000 -0.008 0.000 0.844 164 D CB 0.099 40.902 40.800 0.004 0.000 0.925 164 D HN 0.605 nan 8.370 nan 0.000 0.513 165 G N -0.984 107.817 108.800 0.003 0.000 2.198 165 G HA2 -0.087 3.873 3.960 0.000 0.000 0.156 165 G HA3 -0.087 3.873 3.960 0.000 0.000 0.156 165 G C 0.691 175.671 174.900 0.134 0.000 1.012 165 G CA -0.265 44.886 45.100 0.084 0.000 0.692 165 G HN 0.508 nan 8.290 nan 0.000 0.492 166 G N 0.095 108.884 108.800 -0.018 0.000 2.483 166 G HA2 0.693 4.654 3.960 0.000 0.000 0.248 166 G HA3 0.693 4.654 3.960 0.000 0.000 0.248 166 G C -0.316 174.694 174.900 0.183 0.000 1.248 166 G CA 0.342 45.386 45.100 -0.094 0.000 0.838 166 G HN 1.574 nan 8.290 nan 0.000 0.566 167 Y N -2.142 118.381 120.300 0.371 0.000 2.604 167 Y HA 0.647 5.197 4.550 0.000 0.000 0.331 167 Y C 0.702 176.819 175.900 0.361 0.000 1.158 167 Y CA -0.773 57.641 58.100 0.523 0.000 1.056 167 Y CB 0.637 39.260 38.460 0.271 0.000 1.330 167 Y HN 0.709 nan 8.280 nan 0.000 0.457 168 A N 1.867 124.825 122.820 0.231 0.000 1.824 168 A HA 0.226 4.546 4.320 0.000 0.000 0.215 168 A C -0.090 177.271 177.584 -0.372 0.000 1.209 168 A CA 1.591 53.403 52.037 -0.376 0.000 0.614 168 A CB -0.579 17.859 19.000 -0.936 0.000 0.852 168 A HN 0.630 nan 8.150 nan 0.000 0.447 169 F N -2.753 117.362 119.950 0.276 0.000 2.691 169 F HA 0.611 5.138 4.527 0.000 0.000 0.334 169 F C -0.103 175.872 175.800 0.293 0.000 1.107 169 F CA -1.035 57.162 58.000 0.329 0.000 0.991 169 F CB 1.204 40.331 39.000 0.211 0.000 1.400 169 F HN -0.073 nan 8.300 nan 0.000 0.503 170 K N 0.419 121.064 120.400 0.408 0.000 2.213 170 K HA 0.311 4.631 4.320 0.000 0.000 0.270 170 K C -0.875 175.793 176.600 0.112 0.000 1.002 170 K CA -0.381 55.963 56.287 0.095 0.000 0.868 170 K CB 0.328 32.841 32.500 0.023 0.000 1.093 170 K HN 0.470 nan 8.250 nan 0.000 0.454 171 Y N 3.216 123.419 120.300 -0.162 0.000 2.986 171 Y HA 0.237 4.787 4.550 0.000 0.000 0.509 171 Y C -0.178 175.576 175.900 -0.244 0.000 1.480 171 Y CA 0.782 58.662 58.100 -0.366 0.000 2.137 171 Y CB 0.098 38.365 38.460 -0.322 0.000 1.765 171 Y HN 0.852 nan 8.280 nan 0.000 0.675 172 E N 1.297 121.119 120.200 -0.631 0.000 7.682 172 E HA -0.247 4.103 4.350 0.000 0.000 0.456 172 E C -0.275 175.964 176.600 -0.602 0.000 0.479 172 E CA 0.638 56.737 56.400 -0.502 0.000 0.871 172 E CB -1.090 28.471 29.700 -0.232 0.000 0.970 172 E HN 1.029 nan 8.360 nan 0.000 0.262 173 N N 2.027 120.451 118.700 -0.459 0.000 2.713 173 N HA -0.289 4.451 4.740 0.000 0.000 0.251 173 N C 0.857 176.139 175.510 -0.379 0.000 1.117 173 N CA 2.306 55.155 53.050 -0.334 0.000 0.770 173 N CB -1.890 36.468 38.487 -0.216 0.000 1.137 173 N HN 1.958 nan 8.380 nan 0.000 0.566 174 G N -0.584 107.816 108.800 -0.667 0.000 2.160 174 G HA2 -0.282 3.679 3.960 0.000 0.000 0.244 174 G HA3 -0.282 3.679 3.960 0.000 0.000 0.244 174 G C -0.196 174.558 174.900 -0.243 0.000 1.022 174 G CA 1.043 45.899 45.100 -0.407 0.000 0.741 174 G HN 0.908 nan 8.290 nan 0.000 0.508 175 K N -1.329 118.808 120.400 -0.437 0.000 2.555 175 K HA 0.722 5.043 4.320 0.000 0.000 0.279 175 K C -1.501 174.931 176.600 -0.281 0.000 0.986 175 K CA -0.981 55.184 56.287 -0.202 0.000 0.880 175 K CB 0.941 33.357 32.500 -0.140 0.000 1.474 175 K HN 0.101 nan 8.250 nan 0.000 0.433 176 Y N 1.023 121.342 120.300 0.031 0.000 2.345 176 Y HA 0.233 4.783 4.550 0.000 0.000 0.331 176 Y C -0.486 175.417 175.900 0.006 0.000 0.959 176 Y CA -0.899 57.235 58.100 0.057 0.000 1.204 176 Y CB 1.557 40.020 38.460 0.006 0.000 1.135 176 Y HN 0.500 nan 8.280 nan 0.000 0.477 177 D N 3.968 124.471 120.400 0.172 0.000 2.349 177 D HA 0.049 4.689 4.640 0.000 0.000 0.266 177 D C 0.980 177.427 176.300 0.245 0.000 1.293 177 D CA 0.451 54.543 54.000 0.153 0.000 0.926 177 D CB 0.617 41.496 40.800 0.131 0.000 1.090 177 D HN 0.592 nan 8.370 nan 0.000 0.502 178 I N 2.908 123.567 120.570 0.148 0.000 3.010 178 I HA -0.204 3.966 4.170 0.000 0.000 0.271 178 I C 1.989 178.309 176.117 0.338 0.000 1.293 178 I CA 0.733 62.126 61.300 0.155 0.000 1.452 178 I CB -0.131 37.895 38.000 0.045 0.000 1.082 178 I HN 0.201 nan 8.210 nan 0.000 0.484 179 K N -0.245 120.320 120.400 0.276 0.000 2.365 179 K HA 0.085 4.405 4.320 0.000 0.000 0.195 179 K C 0.414 177.148 176.600 0.224 0.000 1.079 179 K CA 0.239 56.659 56.287 0.222 0.000 0.979 179 K CB 0.077 32.662 32.500 0.142 0.000 0.929 179 K HN 0.065 nan 8.250 nan 0.000 0.523 180 D N 2.484 123.048 120.400 0.272 0.000 2.671 180 D HA 0.038 4.678 4.640 0.000 0.000 0.228 180 D C -0.896 175.608 176.300 0.339 0.000 1.102 180 D CA -0.028 54.142 54.000 0.283 0.000 1.044 180 D CB -0.236 40.730 40.800 0.276 0.000 1.113 180 D HN -0.249 nan 8.370 nan 0.000 0.480 181 V N 1.814 121.806 119.914 0.130 0.000 2.368 181 V HA 0.393 4.513 4.120 0.000 0.000 0.266 181 V C 1.533 177.515 176.094 -0.186 0.000 1.045 181 V CA -0.480 61.765 62.300 -0.090 0.000 0.899 181 V CB 1.414 33.128 31.823 -0.182 0.000 1.006 181 V HN 0.462 nan 8.190 nan 0.000 0.470 182 G N 3.114 111.585 108.800 -0.549 0.000 3.518 182 G HA2 0.190 4.150 3.960 0.000 0.000 0.273 182 G HA3 0.190 4.150 3.960 0.000 0.000 0.273 182 G C 0.761 175.397 174.900 -0.440 0.000 1.199 182 G CA 0.370 44.884 45.100 -0.977 0.000 0.899 182 G HN 0.833 nan 8.290 nan 0.000 0.533 183 V N -1.783 118.044 119.914 -0.144 0.000 3.416 183 V HA 0.234 4.354 4.120 0.000 0.000 0.334 183 V C 0.731 176.801 176.094 -0.039 0.000 1.271 183 V CA 0.796 63.109 62.300 0.022 0.000 1.274 183 V CB -0.050 31.864 31.823 0.151 0.000 1.153 183 V HN 0.326 nan 8.190 nan 0.000 0.433 184 D N 0.316 120.665 120.400 -0.086 0.000 2.460 184 D HA 0.003 4.644 4.640 0.000 0.000 0.263 184 D C 0.522 176.788 176.300 -0.057 0.000 1.209 184 D CA 0.346 54.310 54.000 -0.060 0.000 0.818 184 D CB 0.282 41.053 40.800 -0.048 0.000 1.239 184 D HN 0.633 nan 8.370 nan 0.000 0.530 185 N N 1.095 119.748 118.700 -0.078 0.000 2.294 185 N HA 0.256 4.996 4.740 0.000 0.000 0.275 185 N C 1.383 176.871 175.510 -0.037 0.000 1.291 185 N CA 0.391 53.411 53.050 -0.051 0.000 0.933 185 N CB -0.139 38.316 38.487 -0.053 0.000 1.096 185 N HN -0.080 nan 8.380 nan 0.000 0.525 186 A N -1.348 121.459 122.820 -0.021 0.000 1.968 186 A HA 0.104 4.424 4.320 0.000 0.000 0.217 186 A C 2.097 179.676 177.584 -0.009 0.000 1.169 186 A CA 1.468 53.499 52.037 -0.011 0.000 0.638 186 A CB -1.617 17.379 19.000 -0.006 0.000 0.812 186 A HN 0.752 nan 8.150 nan 0.000 0.446 187 G N -0.177 108.610 108.800 -0.021 0.000 2.421 187 G HA2 -0.027 3.933 3.960 0.000 0.000 0.216 187 G HA3 -0.027 3.933 3.960 0.000 0.000 0.216 187 G C 1.768 176.627 174.900 -0.067 0.000 1.171 187 G CA 1.488 46.571 45.100 -0.028 0.000 0.775 187 G HN 0.751 nan 8.290 nan 0.000 0.543 188 A N 0.916 123.677 122.820 -0.097 0.000 1.877 188 A HA -0.037 4.284 4.320 0.000 0.000 0.216 188 A C 2.199 179.738 177.584 -0.075 0.000 1.186 188 A CA 2.276 54.241 52.037 -0.119 0.000 0.620 188 A CB -0.531 18.412 19.000 -0.094 0.000 0.822 188 A HN 0.443 nan 8.150 nan 0.000 0.443 189 K N -0.193 120.183 120.400 -0.040 0.000 1.987 189 K HA -0.168 4.152 4.320 0.000 0.000 0.216 189 K C 2.102 178.704 176.600 0.003 0.000 1.051 189 K CA 1.877 58.154 56.287 -0.016 0.000 0.942 189 K CB -0.470 32.028 32.500 -0.003 0.000 0.722 189 K HN 0.320 nan 8.250 nan 0.000 0.444 190 A N 0.553 123.400 122.820 0.044 0.000 1.930 190 A HA -0.014 4.306 4.320 0.000 0.000 0.217 190 A C 2.334 179.938 177.584 0.033 0.000 1.175 190 A CA 1.798 53.914 52.037 0.131 0.000 0.627 190 A CB -1.322 17.838 19.000 0.267 0.000 0.815 190 A HN 0.627 nan 8.150 nan 0.000 0.443 191 G N 0.226 108.992 108.800 -0.058 0.000 2.639 191 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 191 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 191 G C 1.482 176.247 174.900 -0.225 0.000 1.267 191 G CA 1.315 46.264 45.100 -0.250 0.000 0.801 191 G HN 0.493 nan 8.290 nan 0.000 0.592 192 L N 0.738 121.872 121.223 -0.148 0.000 2.012 192 L HA -0.066 4.274 4.340 0.000 0.000 0.210 192 L C 3.051 179.869 176.870 -0.088 0.000 1.073 192 L CA 2.779 57.554 54.840 -0.108 0.000 0.748 192 L CB -1.095 40.923 42.059 -0.068 0.000 0.891 192 L HN 0.287 nan 8.230 nan 0.000 0.431 193 T N -0.497 114.027 114.554 -0.050 0.000 2.570 193 T HA -0.331 4.019 4.350 0.000 0.000 0.266 193 T C 1.667 176.345 174.700 -0.035 0.000 1.071 193 T CA 2.299 64.388 62.100 -0.019 0.000 1.172 193 T CB -0.741 68.147 68.868 0.033 0.000 0.864 193 T HN 0.463 nan 8.240 nan 0.000 0.421 194 F N 1.090 120.914 119.950 -0.210 0.000 2.154 194 F HA -0.151 4.376 4.527 0.000 0.000 0.301 194 F C 1.981 177.633 175.800 -0.247 0.000 1.087 194 F CA 0.960 58.795 58.000 -0.275 0.000 1.274 194 F CB -0.278 38.339 39.000 -0.638 0.000 1.009 194 F HN 0.075 nan 8.300 nan 0.000 0.485 195 L N 0.045 121.083 121.223 -0.307 0.000 1.988 195 L HA -0.140 4.200 4.340 0.000 0.000 0.207 195 L C 2.364 179.099 176.870 -0.225 0.000 1.071 195 L CA 1.683 56.343 54.840 -0.300 0.000 0.744 195 L CB -1.248 40.699 42.059 -0.187 0.000 0.893 195 L HN 0.043 nan 8.230 nan 0.000 0.433 196 V N 0.525 120.350 119.914 -0.149 0.000 2.311 196 V HA -0.408 3.713 4.120 0.000 0.000 0.256 196 V C 2.113 178.144 176.094 -0.106 0.000 1.077 196 V CA 2.283 64.522 62.300 -0.101 0.000 1.067 196 V CB -0.860 30.921 31.823 -0.070 0.000 0.659 196 V HN 0.549 nan 8.190 nan 0.000 0.451 197 D N -0.549 119.759 120.400 -0.155 0.000 2.378 197 D HA -0.059 4.581 4.640 0.000 0.000 0.222 197 D C 1.860 178.107 176.300 -0.088 0.000 0.980 197 D CA 0.869 54.791 54.000 -0.129 0.000 0.907 197 D CB 0.088 40.793 40.800 -0.159 0.000 0.899 197 D HN 0.447 nan 8.370 nan 0.000 0.527 198 L N -0.474 120.678 121.223 -0.118 0.000 2.298 198 L HA 0.041 4.381 4.340 0.000 0.000 0.209 198 L C 2.092 179.031 176.870 0.114 0.000 1.084 198 L CA 0.203 55.080 54.840 0.061 0.000 0.816 198 L CB -0.131 41.886 42.059 -0.071 0.000 0.967 198 L HN -0.089 nan 8.230 nan 0.000 0.460 199 I N 0.376 120.946 120.570 0.001 0.000 2.193 199 I HA -0.217 3.953 4.170 0.000 0.000 0.240 199 I C 2.685 178.782 176.117 -0.034 0.000 1.084 199 I CA 1.170 62.459 61.300 -0.018 0.000 1.365 199 I CB -0.610 37.367 38.000 -0.040 0.000 1.064 199 I HN 0.182 nan 8.210 nan 0.000 0.410 200 K N 1.476 121.854 120.400 -0.036 0.000 2.059 200 K HA -0.286 4.034 4.320 0.000 0.000 0.212 200 K C 1.324 177.886 176.600 -0.063 0.000 1.050 200 K CA 2.174 58.437 56.287 -0.041 0.000 0.927 200 K CB -0.714 31.766 32.500 -0.034 0.000 0.714 200 K HN 0.443 nan 8.250 nan 0.000 0.447 201 N N 0.713 119.372 118.700 -0.068 0.000 2.389 201 N HA -0.006 4.734 4.740 0.000 0.000 0.237 201 N C -0.630 174.588 175.510 -0.486 0.000 1.148 201 N CA -0.047 52.881 53.050 -0.204 0.000 0.854 201 N CB 0.118 38.566 38.487 -0.064 0.000 1.115 201 N HN 0.124 nan 8.380 nan 0.000 0.492 202 K N 0.253 120.507 120.400 -0.243 0.000 2.975 202 K HA -0.228 4.092 4.320 0.000 0.000 0.257 202 K C -0.053 176.420 176.600 -0.212 0.000 1.005 202 K CA 0.806 56.979 56.287 -0.189 0.000 0.738 202 K CB -1.924 30.486 32.500 -0.149 0.000 1.236 202 K HN 0.635 nan 8.250 nan 0.000 0.483 203 H N -0.672 118.395 119.070 -0.006 0.000 2.502 203 H HA 0.141 4.697 4.556 0.000 0.000 0.283 203 H C 1.149 176.490 175.328 0.022 0.000 1.015 203 H CA 1.311 57.368 56.048 0.015 0.000 1.298 203 H CB 0.198 29.972 29.762 0.021 0.000 1.411 203 H HN 0.446 nan 8.280 nan 0.000 0.556 204 M N -0.267 119.387 119.600 0.091 0.000 2.569 204 M HA 0.254 4.734 4.480 0.000 0.000 0.287 204 M C -1.726 174.570 176.300 -0.006 0.000 1.130 204 M CA -1.265 54.058 55.300 0.040 0.000 0.885 204 M CB 2.058 34.682 32.600 0.040 0.000 1.759 204 M HN -0.023 nan 8.290 nan 0.000 0.515 205 N N 1.616 120.303 118.700 -0.020 0.000 2.458 205 N HA 0.689 5.429 4.740 0.000 0.000 0.271 205 N C 0.534 176.013 175.510 -0.051 0.000 1.210 205 N CA -0.068 52.962 53.050 -0.033 0.000 0.978 205 N CB 1.185 39.656 38.487 -0.026 0.000 1.206 205 N HN 0.820 nan 8.380 nan 0.000 0.536 206 A N -0.383 122.409 122.820 -0.047 0.000 2.067 206 A HA -0.045 4.275 4.320 0.000 0.000 0.217 206 A C 0.907 178.461 177.584 -0.050 0.000 1.156 206 A CA 0.845 52.850 52.037 -0.054 0.000 0.683 206 A CB -0.460 18.517 19.000 -0.039 0.000 0.808 206 A HN 0.734 nan 8.150 nan 0.000 0.455 207 D N 0.264 120.640 120.400 -0.040 0.000 2.355 207 D HA 0.009 4.649 4.640 0.000 0.000 0.218 207 D C 0.097 176.375 176.300 -0.037 0.000 1.004 207 D CA 0.530 54.511 54.000 -0.032 0.000 0.880 207 D CB -0.405 40.381 40.800 -0.023 0.000 0.911 207 D HN 0.232 nan 8.370 nan 0.000 0.528 208 T N 2.302 116.825 114.554 -0.052 0.000 2.831 208 T HA 0.148 4.498 4.350 0.000 0.000 0.291 208 T C 0.372 175.032 174.700 -0.066 0.000 0.981 208 T CA 0.011 62.076 62.100 -0.058 0.000 1.174 208 T CB 0.611 69.427 68.868 -0.087 0.000 0.929 208 T HN 0.267 nan 8.240 nan 0.000 0.532 209 D N 1.466 121.841 120.400 -0.043 0.000 2.658 209 D HA 0.217 4.857 4.640 0.000 0.000 0.243 209 D C 1.182 177.477 176.300 -0.009 0.000 1.159 209 D CA -0.907 53.074 54.000 -0.033 0.000 1.084 209 D CB 0.133 40.925 40.800 -0.013 0.000 1.227 209 D HN 0.403 nan 8.370 nan 0.000 0.636 210 Y N -0.017 120.189 120.300 -0.157 0.000 2.109 210 Y HA -0.177 4.373 4.550 0.000 0.000 0.285 210 Y C 2.530 178.394 175.900 -0.060 0.000 1.131 210 Y CA 2.509 60.502 58.100 -0.178 0.000 1.121 210 Y CB -0.142 38.174 38.460 -0.239 0.000 0.987 210 Y HN 0.419 nan 8.280 nan 0.000 0.495 211 S N 0.195 115.727 115.700 -0.279 0.000 2.383 211 S HA -0.186 4.285 4.470 0.000 0.000 0.227 211 S C 1.898 176.404 174.600 -0.157 0.000 1.026 211 S CA 1.356 59.371 58.200 -0.308 0.000 0.981 211 S CB -0.985 62.117 63.200 -0.162 0.000 0.818 211 S HN 0.576 nan 8.310 nan 0.000 0.472 212 I N 2.076 122.596 120.570 -0.085 0.000 2.226 212 I HA -0.179 3.991 4.170 0.000 0.000 0.245 212 I C 3.024 179.130 176.117 -0.018 0.000 1.100 212 I CA 1.296 62.571 61.300 -0.040 0.000 1.374 212 I CB -0.579 37.406 38.000 -0.026 0.000 1.057 212 I HN 0.464 nan 8.210 nan 0.000 0.413 213 A N -0.112 122.699 122.820 -0.014 0.000 1.872 213 A HA -0.208 4.112 4.320 0.000 0.000 0.214 213 A C 2.324 179.949 177.584 0.067 0.000 1.187 213 A CA 1.377 53.444 52.037 0.050 0.000 0.614 213 A CB -0.576 18.480 19.000 0.094 0.000 0.826 213 A HN 0.402 nan 8.150 nan 0.000 0.442 214 E N 0.007 120.194 120.200 -0.022 0.000 2.077 214 E HA -0.159 4.191 4.350 0.000 0.000 0.193 214 E C 2.192 178.818 176.600 0.044 0.000 0.989 214 E CA 1.031 57.430 56.400 -0.002 0.000 0.800 214 E CB -0.214 29.376 29.700 -0.184 0.000 0.746 214 E HN 0.509 nan 8.360 nan 0.000 0.452 215 A N 1.257 124.068 122.820 -0.015 0.000 1.908 215 A HA -0.147 4.173 4.320 0.000 0.000 0.218 215 A C 2.377 179.982 177.584 0.034 0.000 1.181 215 A CA 1.958 53.995 52.037 0.001 0.000 0.627 215 A CB -0.692 18.294 19.000 -0.023 0.000 0.818 215 A HN 0.392 nan 8.150 nan 0.000 0.445 216 A N -1.630 121.225 122.820 0.059 0.000 1.930 216 A HA -0.004 4.316 4.320 0.000 0.000 0.217 216 A C 2.028 179.681 177.584 0.116 0.000 1.175 216 A CA 1.558 53.640 52.037 0.075 0.000 0.627 216 A CB -0.601 18.450 19.000 0.085 0.000 0.815 216 A HN 0.666 nan 8.150 nan 0.000 0.443 217 F N 1.040 120.999 119.950 0.014 0.000 2.234 217 F HA -0.035 4.492 4.527 0.000 0.000 0.296 217 F C 1.965 177.760 175.800 -0.009 0.000 1.089 217 F CA 1.543 59.553 58.000 0.016 0.000 1.343 217 F CB -0.314 38.703 39.000 0.027 0.000 1.040 217 F HN 0.258 nan 8.300 nan 0.000 0.498 218 N N 0.267 118.998 118.700 0.051 0.000 2.364 218 N HA -0.148 4.592 4.740 0.000 0.000 0.183 218 N C 1.084 176.532 175.510 -0.103 0.000 1.022 218 N CA 0.857 53.878 53.050 -0.048 0.000 0.883 218 N CB -0.099 38.401 38.487 0.022 0.000 0.965 218 N HN 0.399 nan 8.380 nan 0.000 0.438 219 K N -0.055 120.295 120.400 -0.084 0.000 2.374 219 K HA 0.125 4.445 4.320 0.000 0.000 0.196 219 K C 0.732 177.265 176.600 -0.112 0.000 1.023 219 K CA 0.093 56.334 56.287 -0.077 0.000 1.103 219 K CB 0.786 33.264 32.500 -0.037 0.000 0.848 219 K HN 0.077 nan 8.250 nan 0.000 0.528 220 G N 2.381 111.064 108.800 -0.196 0.000 2.225 220 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 220 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 220 G C 0.186 175.027 174.900 -0.098 0.000 1.060 220 G CA 0.231 45.198 45.100 -0.222 0.000 0.833 220 G HN 0.453 nan 8.290 nan 0.000 0.498 221 E N -1.141 119.034 120.200 -0.042 0.000 2.489 221 E HA 0.128 4.478 4.350 0.000 0.000 0.204 221 E C 0.953 177.590 176.600 0.061 0.000 1.006 221 E CA 0.659 57.066 56.400 0.012 0.000 0.936 221 E CB 0.808 30.519 29.700 0.017 0.000 1.002 221 E HN 0.356 nan 8.360 nan 0.000 0.488 222 T N -1.149 113.471 114.554 0.109 0.000 2.863 222 T HA 0.497 4.847 4.350 0.000 0.000 0.285 222 T C 0.632 175.475 174.700 0.238 0.000 1.009 222 T CA -0.084 62.128 62.100 0.186 0.000 0.989 222 T CB 1.751 70.769 68.868 0.250 0.000 1.004 222 T HN -0.010 nan 8.240 nan 0.000 0.455 223 A N 4.634 127.583 122.820 0.215 0.000 1.872 223 A HA 0.329 4.649 4.320 0.000 0.000 0.214 223 A C 0.970 178.795 177.584 0.402 0.000 1.187 223 A CA 0.923 53.103 52.037 0.237 0.000 0.614 223 A CB -0.297 18.799 19.000 0.160 0.000 0.826 223 A HN 0.755 nan 8.150 nan 0.000 0.442 224 M N -1.965 117.817 119.600 0.303 0.000 2.724 224 M HA 0.554 5.034 4.480 0.000 0.000 0.310 224 M C -0.406 175.939 176.300 0.076 0.000 1.217 224 M CA -0.215 55.207 55.300 0.204 0.000 0.894 224 M CB 2.482 35.130 32.600 0.080 0.000 1.719 224 M HN 0.176 nan 8.290 nan 0.000 0.479 225 T N 0.934 115.377 114.554 -0.185 0.000 2.802 225 T HA 0.765 5.115 4.350 0.000 0.000 0.311 225 T C -2.025 172.551 174.700 -0.207 0.000 1.405 225 T CA -0.579 61.398 62.100 -0.205 0.000 1.016 225 T CB 1.205 69.808 68.868 -0.443 0.000 1.352 225 T HN 0.534 nan 8.240 nan 0.000 0.498 226 I N 3.200 123.724 120.570 -0.077 0.000 2.498 226 I HA 0.690 4.861 4.170 0.000 0.000 0.290 226 I C -0.076 176.170 176.117 0.215 0.000 1.032 226 I CA -0.690 60.598 61.300 -0.020 0.000 1.073 226 I CB 2.183 40.102 38.000 -0.135 0.000 1.251 226 I HN 0.493 nan 8.210 nan 0.000 0.426 227 N N 1.971 120.772 118.700 0.168 0.000 3.339 227 N HA 0.631 5.371 4.740 0.000 0.000 0.275 227 N C -0.871 174.563 175.510 -0.126 0.000 1.514 227 N CA -0.273 52.928 53.050 0.252 0.000 0.879 227 N CB 1.764 40.414 38.487 0.273 0.000 1.557 227 N HN 0.753 nan 8.380 nan 0.000 0.524 228 G N -0.436 107.866 108.800 -0.829 0.000 3.107 228 G HA2 0.487 4.448 3.960 0.000 0.000 0.232 228 G HA3 0.487 4.448 3.960 0.000 0.000 0.232 228 G C -2.111 172.065 174.900 -1.205 0.000 1.339 228 G CA -0.828 43.521 45.100 -1.252 0.000 1.033 228 G HN 0.405 nan 8.290 nan 0.000 0.567 229 P HA 0.031 nan 4.420 nan 0.000 0.239 229 P C 0.871 177.704 177.300 -0.778 0.000 1.184 229 P CA 0.556 62.912 63.100 -1.240 0.000 0.760 229 P CB -0.023 31.084 31.700 -0.988 0.000 0.884 230 W N -0.911 120.288 121.300 -0.168 0.000 2.678 230 W HA 0.360 5.020 4.660 0.000 0.000 0.256 230 W C 1.572 178.136 176.519 0.076 0.000 1.280 230 W CA 0.470 57.790 57.345 -0.042 0.000 1.345 230 W CB -1.488 27.981 29.460 0.015 0.000 1.118 230 W HN -0.148 nan 8.180 nan 0.000 0.629 231 A N 1.239 124.084 122.820 0.041 0.000 2.028 231 A HA 0.091 4.411 4.320 0.000 0.000 0.213 231 A C 1.443 179.187 177.584 0.267 0.000 1.486 231 A CA 1.708 53.875 52.037 0.216 0.000 0.597 231 A CB -1.552 17.543 19.000 0.158 0.000 1.089 231 A HN 0.361 nan 8.150 nan 0.000 0.489 232 W N -0.982 120.259 121.300 -0.099 0.000 2.015 232 W HA -0.365 4.295 4.660 0.000 0.000 0.340 232 W C 2.716 179.228 176.519 -0.012 0.000 1.793 232 W CA 2.348 59.661 57.345 -0.053 0.000 2.045 232 W CB -2.078 27.386 29.460 0.007 0.000 0.925 232 W HN 0.452 nan 8.180 nan 0.000 0.461 233 S N 0.030 115.897 115.700 0.278 0.000 2.378 233 S HA -0.316 4.155 4.470 0.000 0.000 0.229 233 S C 1.525 176.195 174.600 0.116 0.000 1.052 233 S CA 2.540 60.840 58.200 0.168 0.000 1.084 233 S CB -0.678 62.605 63.200 0.139 0.000 0.950 233 S HN 0.513 nan 8.310 nan 0.000 0.440 234 N N 0.203 118.971 118.700 0.114 0.000 2.381 234 N HA 0.129 4.869 4.740 0.000 0.000 0.182 234 N C 1.591 177.122 175.510 0.035 0.000 1.025 234 N CA 1.372 54.468 53.050 0.078 0.000 0.888 234 N CB -0.109 38.436 38.487 0.097 0.000 0.965 234 N HN 0.489 nan 8.380 nan 0.000 0.438 235 I N -0.014 120.550 120.570 -0.010 0.000 2.731 235 I HA -0.065 4.105 4.170 0.000 0.000 0.260 235 I C 1.167 177.249 176.117 -0.059 0.000 1.138 235 I CA 0.563 61.796 61.300 -0.111 0.000 1.461 235 I CB -0.051 37.709 38.000 -0.400 0.000 1.128 235 I HN 0.009 nan 8.210 nan 0.000 0.438 236 D N 1.010 121.423 120.400 0.020 0.000 2.144 236 D HA -0.146 4.495 4.640 0.000 0.000 0.199 236 D C 2.159 178.493 176.300 0.056 0.000 0.984 236 D CA 1.592 55.649 54.000 0.096 0.000 0.834 236 D CB -0.361 40.513 40.800 0.124 0.000 0.955 236 D HN 0.258 nan 8.370 nan 0.000 0.465 237 T N 0.382 114.962 114.554 0.043 0.000 2.759 237 T HA -0.142 4.208 4.350 0.000 0.000 0.269 237 T C 2.050 176.758 174.700 0.014 0.000 1.042 237 T CA 1.696 63.815 62.100 0.030 0.000 1.140 237 T CB -0.230 68.657 68.868 0.033 0.000 0.864 237 T HN 0.238 nan 8.240 nan 0.000 0.455 238 S N 0.337 116.038 115.700 0.001 0.000 2.562 238 S HA 0.137 4.607 4.470 0.000 0.000 0.221 238 S C 0.964 175.552 174.600 -0.020 0.000 0.975 238 S CA 0.412 58.600 58.200 -0.020 0.000 0.918 238 S CB -0.336 62.838 63.200 -0.044 0.000 0.772 238 S HN 0.302 nan 8.310 nan 0.000 0.531 239 K N 0.381 120.785 120.400 0.007 0.000 3.096 239 K HA -0.111 4.209 4.320 0.000 0.000 0.266 239 K C -1.030 175.575 176.600 0.008 0.000 1.043 239 K CA 0.568 56.865 56.287 0.017 0.000 0.758 239 K CB -2.318 30.184 32.500 0.003 0.000 1.260 239 K HN 0.387 nan 8.250 nan 0.000 0.481 240 V N 1.780 121.706 119.914 0.020 0.000 2.383 240 V HA 0.183 4.303 4.120 0.000 0.000 0.275 240 V C 0.637 176.782 176.094 0.085 0.000 1.036 240 V CA -0.834 61.457 62.300 -0.015 0.000 0.889 240 V CB 1.496 33.230 31.823 -0.147 0.000 0.985 240 V HN 0.341 nan 8.190 nan 0.000 0.459 241 N N 5.072 123.772 118.700 0.000 0.000 2.484 241 N HA 0.031 4.772 4.740 0.000 0.000 0.295 241 N C -0.414 175.054 175.510 -0.071 0.000 1.240 241 N CA 0.221 53.241 53.050 -0.049 0.000 1.085 241 N CB -0.455 37.992 38.487 -0.067 0.000 1.465 241 N HN 0.684 nan 8.380 nan 0.000 0.496 242 Y N 0.186 120.368 120.300 -0.196 0.000 2.645 242 Y HA 0.898 5.448 4.550 0.000 0.000 0.341 242 Y C 0.675 176.295 175.900 -0.466 0.000 1.234 242 Y CA -1.099 56.837 58.100 -0.273 0.000 1.352 242 Y CB 0.552 38.959 38.460 -0.088 0.000 1.556 242 Y HN 0.173 nan 8.280 nan 0.000 0.607 243 G N -0.683 107.738 108.800 -0.632 0.000 2.616 243 G HA2 0.487 4.447 3.960 0.000 0.000 0.294 243 G HA3 0.487 4.447 3.960 0.000 0.000 0.294 243 G C -2.548 172.159 174.900 -0.321 0.000 1.489 243 G CA -0.781 43.888 45.100 -0.719 0.000 0.836 243 G HN 0.647 nan 8.290 nan 0.000 0.527 244 V N 0.524 120.359 119.914 -0.130 0.000 2.487 244 V HA 0.857 4.977 4.120 0.000 0.000 0.298 244 V C 0.106 176.247 176.094 0.078 0.000 1.028 244 V CA -0.326 61.979 62.300 0.009 0.000 0.860 244 V CB 1.690 33.474 31.823 -0.065 0.000 0.991 244 V HN 1.045 nan 8.190 nan 0.000 0.427 245 T N 2.827 117.447 114.554 0.110 0.000 2.841 245 T HA 0.470 4.821 4.350 0.000 0.000 0.296 245 T C -0.827 173.870 174.700 -0.005 0.000 1.166 245 T CA -0.333 61.799 62.100 0.054 0.000 1.007 245 T CB 1.914 70.814 68.868 0.052 0.000 1.253 245 T HN 0.641 nan 8.240 nan 0.000 0.511 246 V N 4.169 124.064 119.914 -0.032 0.000 2.720 246 V HA 0.225 4.346 4.120 0.000 0.000 0.307 246 V C 0.027 176.066 176.094 -0.091 0.000 1.071 246 V CA 0.218 62.486 62.300 -0.055 0.000 1.199 246 V CB -0.287 31.501 31.823 -0.058 0.000 0.900 246 V HN 0.764 nan 8.190 nan 0.000 0.494 247 L N 9.144 130.310 121.223 -0.094 0.000 2.479 247 L HA 0.320 4.660 4.340 0.000 0.000 0.270 247 L C -1.778 174.971 176.870 -0.202 0.000 1.236 247 L CA -0.717 54.031 54.840 -0.153 0.000 0.823 247 L CB -0.159 41.850 42.059 -0.083 0.000 1.098 247 L HN 0.592 nan 8.230 nan 0.000 0.500 248 P HA 0.104 nan 4.420 nan 0.000 0.275 248 P C -0.800 176.401 177.300 -0.165 0.000 1.228 248 P CA -0.471 62.367 63.100 -0.436 0.000 0.786 248 P CB 0.588 31.737 31.700 -0.918 0.000 0.927 249 T N -0.040 114.504 114.554 -0.017 0.000 2.875 249 T HA 0.524 4.874 4.350 0.000 0.000 0.284 249 T C -0.772 174.092 174.700 0.273 0.000 0.995 249 T CA -0.600 61.577 62.100 0.129 0.000 1.060 249 T CB 0.397 69.281 68.868 0.026 0.000 0.967 249 T HN 0.224 nan 8.240 nan 0.000 0.476 250 F N 2.905 122.914 119.950 0.098 0.000 2.444 250 F HA 0.522 5.049 4.527 0.000 0.000 0.342 250 F C 0.731 176.461 175.800 -0.117 0.000 1.121 250 F CA -1.312 56.651 58.000 -0.063 0.000 0.997 250 F CB 1.016 39.881 39.000 -0.225 0.000 1.130 250 F HN 0.926 nan 8.300 nan 0.000 0.454 251 K N 4.795 124.790 120.400 -0.675 0.000 3.096 251 K HA -0.217 4.104 4.320 0.000 0.000 0.266 251 K C 0.999 177.429 176.600 -0.284 0.000 1.043 251 K CA 0.776 56.718 56.287 -0.575 0.000 0.758 251 K CB -1.570 30.449 32.500 -0.801 0.000 1.260 251 K HN 1.380 nan 8.250 nan 0.000 0.481 252 G N -0.433 108.266 108.800 -0.168 0.000 2.353 252 G HA2 -0.356 3.604 3.960 0.000 0.000 0.258 252 G HA3 -0.356 3.604 3.960 0.000 0.000 0.258 252 G C -0.015 174.839 174.900 -0.078 0.000 1.013 252 G CA 0.701 45.741 45.100 -0.101 0.000 0.622 252 G HN 0.349 nan 8.290 nan 0.000 0.535 253 Q N 1.866 121.607 119.800 -0.097 0.000 2.296 253 Q HA 0.362 4.702 4.340 0.000 0.000 0.262 253 Q C -2.206 173.793 176.000 -0.002 0.000 0.981 253 Q CA -1.800 53.969 55.803 -0.057 0.000 0.905 253 Q CB 1.057 29.750 28.738 -0.074 0.000 1.186 253 Q HN 0.402 nan 8.270 nan 0.000 0.399 254 P HA -0.036 nan 4.420 nan 0.000 0.271 254 P C 0.505 177.825 177.300 0.034 0.000 1.216 254 P CA 0.173 63.280 63.100 0.011 0.000 0.771 254 P CB 0.858 32.546 31.700 -0.019 0.000 0.864 255 S N 4.050 119.798 115.700 0.079 0.000 2.404 255 S HA -0.177 4.293 4.470 0.000 0.000 0.216 255 S C 0.552 175.159 174.600 0.010 0.000 1.039 255 S CA 1.083 59.349 58.200 0.109 0.000 1.062 255 S CB -1.029 62.321 63.200 0.250 0.000 1.046 255 S HN 0.791 nan 8.310 nan 0.000 0.415 256 K N 0.163 120.561 120.400 -0.003 0.000 4.950 256 K HA -0.077 4.243 4.320 0.000 0.000 0.899 256 K C -3.582 172.976 176.600 -0.070 0.000 2.003 256 K CA 0.118 56.380 56.287 -0.042 0.000 1.492 256 K CB -1.622 30.853 32.500 -0.042 0.000 2.919 256 K HN 0.403 nan 8.250 nan 0.000 0.166 257 P HA 0.508 nan 4.420 nan 0.000 0.309 257 P C -0.643 176.543 177.300 -0.189 0.000 1.302 257 P CA -0.873 62.136 63.100 -0.152 0.000 0.835 257 P CB 0.481 32.103 31.700 -0.129 0.000 1.324 258 F N -0.780 119.138 119.950 -0.052 0.000 2.429 258 F HA 0.236 4.763 4.527 0.000 0.000 0.348 258 F C 0.937 176.822 175.800 0.143 0.000 1.109 258 F CA 0.086 58.115 58.000 0.048 0.000 1.232 258 F CB 0.126 39.200 39.000 0.122 0.000 1.157 258 F HN -0.078 nan 8.300 nan 0.000 0.564 259 V N 0.841 120.980 119.914 0.374 0.000 3.234 259 V HA 0.821 4.941 4.120 0.000 0.000 0.317 259 V C 0.401 176.731 176.094 0.393 0.000 1.081 259 V CA -0.811 61.669 62.300 0.301 0.000 1.037 259 V CB 1.589 33.528 31.823 0.194 0.000 1.148 259 V HN 0.887 nan 8.190 nan 0.000 0.453 260 G N 0.331 109.319 108.800 0.314 0.000 3.582 260 G HA2 0.449 4.409 3.960 0.000 0.000 0.302 260 G HA3 0.449 4.409 3.960 0.000 0.000 0.302 260 G C -0.994 174.042 174.900 0.227 0.000 1.418 260 G CA -0.243 45.066 45.100 0.349 0.000 0.718 260 G HN 0.449 nan 8.290 nan 0.000 0.479 261 V N 2.766 122.815 119.914 0.226 0.000 2.485 261 V HA 0.118 4.238 4.120 0.000 0.000 0.287 261 V C 0.736 176.874 176.094 0.073 0.000 1.022 261 V CA -0.328 62.011 62.300 0.065 0.000 1.067 261 V CB 1.045 32.798 31.823 -0.116 0.000 0.967 261 V HN 0.633 nan 8.190 nan 0.000 0.479 262 L N 7.193 128.416 121.223 0.000 0.000 2.416 262 L HA 0.529 4.870 4.340 0.000 0.000 0.272 262 L C 0.317 177.184 176.870 -0.005 0.000 1.161 262 L CA 0.917 55.750 54.840 -0.012 0.000 0.845 262 L CB 0.983 43.044 42.059 0.003 0.000 1.119 262 L HN 0.841 nan 8.230 nan 0.000 0.464 263 S N 2.962 118.641 115.700 -0.034 0.000 2.596 263 S HA 0.912 5.382 4.470 0.000 0.000 0.270 263 S C -0.947 173.654 174.600 0.002 0.000 1.155 263 S CA -0.475 57.676 58.200 -0.082 0.000 0.827 263 S CB 1.354 64.367 63.200 -0.312 0.000 1.130 263 S HN 1.025 nan 8.310 nan 0.000 0.467 264 A N 0.654 123.488 122.820 0.025 0.000 2.310 264 A HA 0.845 5.166 4.320 0.000 0.000 0.304 264 A C 0.291 177.966 177.584 0.152 0.000 1.231 264 A CA -0.315 51.640 52.037 -0.137 0.000 0.799 264 A CB 0.368 19.055 19.000 -0.523 0.000 1.162 264 A HN 1.286 nan 8.150 nan 0.000 0.486 265 G N 0.748 109.722 108.800 0.290 0.000 2.552 265 G HA2 0.657 4.617 3.960 0.000 0.000 0.318 265 G HA3 0.657 4.617 3.960 0.000 0.000 0.318 265 G C -0.604 174.329 174.900 0.055 0.000 1.240 265 G CA -0.734 44.522 45.100 0.261 0.000 1.002 265 G HN 0.684 nan 8.290 nan 0.000 0.493 266 I N 0.579 121.188 120.570 0.065 0.000 2.447 266 I HA 0.157 4.327 4.170 0.000 0.000 0.287 266 I C -0.423 175.695 176.117 0.002 0.000 1.023 266 I CA -0.958 60.352 61.300 0.016 0.000 1.083 266 I CB 1.936 39.968 38.000 0.054 0.000 1.245 266 I HN 0.355 nan 8.210 nan 0.000 0.434 267 N N 4.363 123.046 118.700 -0.029 0.000 2.223 267 N HA -0.066 4.674 4.740 0.000 0.000 0.271 267 N C 1.092 176.589 175.510 -0.021 0.000 1.315 267 N CA 0.698 53.734 53.050 -0.024 0.000 0.835 267 N CB 1.162 39.623 38.487 -0.043 0.000 1.066 267 N HN 0.780 nan 8.380 nan 0.000 0.486 268 A N 3.949 126.753 122.820 -0.027 0.000 2.024 268 A HA -0.094 4.227 4.320 0.000 0.000 0.220 268 A C 2.054 179.623 177.584 -0.026 0.000 1.164 268 A CA 1.865 53.891 52.037 -0.019 0.000 0.643 268 A CB -0.827 18.157 19.000 -0.026 0.000 0.806 268 A HN 0.800 nan 8.150 nan 0.000 0.451 269 A N -0.232 122.563 122.820 -0.042 0.000 1.874 269 A HA 0.380 4.700 4.320 0.000 0.000 0.214 269 A C 1.773 179.340 177.584 -0.028 0.000 1.189 269 A CA 1.151 53.163 52.037 -0.040 0.000 0.615 269 A CB -1.380 17.585 19.000 -0.058 0.000 0.830 269 A HN 1.335 nan 8.150 nan 0.000 0.443 270 S N 1.623 117.305 115.700 -0.030 0.000 3.723 270 S HA 0.121 4.591 4.470 0.000 0.000 0.440 270 S C -0.467 174.127 174.600 -0.010 0.000 0.901 270 S CA 0.117 58.304 58.200 -0.022 0.000 1.831 270 S CB -0.662 62.524 63.200 -0.024 0.000 1.036 270 S HN 0.432 nan 8.310 nan 0.000 0.614 271 P HA -0.106 nan 4.420 nan 0.000 0.228 271 P C 0.471 177.775 177.300 0.006 0.000 1.151 271 P CA 0.605 63.704 63.100 -0.002 0.000 0.770 271 P CB 0.184 31.881 31.700 -0.004 0.000 0.786 272 N N 0.285 118.989 118.700 0.006 0.000 2.250 272 N HA -0.061 4.680 4.740 0.000 0.000 0.181 272 N C 1.388 176.913 175.510 0.026 0.000 1.017 272 N CA 0.555 53.614 53.050 0.016 0.000 0.866 272 N CB -0.350 38.145 38.487 0.012 0.000 0.985 272 N HN 0.027 nan 8.380 nan 0.000 0.429 273 K N 0.730 121.144 120.400 0.022 0.000 5.968 273 K HA -0.288 4.032 4.320 0.000 0.000 0.416 273 K C 1.292 177.921 176.600 0.048 0.000 0.672 273 K CA 2.138 58.445 56.287 0.033 0.000 1.347 273 K CB -1.321 31.198 32.500 0.031 0.000 1.063 273 K HN 0.321 nan 8.250 nan 0.000 0.824 274 E N 0.950 121.180 120.200 0.050 0.000 2.273 274 E HA -0.137 4.213 4.350 0.000 0.000 0.198 274 E C 2.202 178.856 176.600 0.090 0.000 1.002 274 E CA 1.210 57.647 56.400 0.062 0.000 0.828 274 E CB -0.185 29.546 29.700 0.052 0.000 0.747 274 E HN 0.536 nan 8.360 nan 0.000 0.491 275 L N -0.414 120.866 121.223 0.095 0.000 2.416 275 L HA 0.123 4.463 4.340 0.000 0.000 0.216 275 L C 2.421 179.366 176.870 0.125 0.000 1.098 275 L CA 0.506 55.440 54.840 0.157 0.000 0.840 275 L CB -0.336 41.807 42.059 0.140 0.000 0.981 275 L HN -0.010 nan 8.230 nan 0.000 0.462 276 A N 1.664 124.519 122.820 0.057 0.000 1.841 276 A HA -0.201 4.119 4.320 0.000 0.000 0.214 276 A C 2.285 179.875 177.584 0.010 0.000 1.195 276 A CA 1.813 53.866 52.037 0.027 0.000 0.611 276 A CB -0.315 18.691 19.000 0.010 0.000 0.835 276 A HN 0.328 nan 8.150 nan 0.000 0.443 277 K N 0.259 120.660 120.400 0.002 0.000 1.991 277 K HA -0.164 4.156 4.320 0.000 0.000 0.212 277 K C 1.895 178.469 176.600 -0.042 0.000 1.049 277 K CA 1.426 57.673 56.287 -0.067 0.000 0.932 277 K CB -0.522 32.004 32.500 0.042 0.000 0.717 277 K HN 0.363 nan 8.250 nan 0.000 0.441 278 E N 0.572 120.829 120.200 0.094 0.000 2.136 278 E HA -0.254 4.096 4.350 0.000 0.000 0.208 278 E C 1.810 178.616 176.600 0.342 0.000 1.035 278 E CA 1.711 58.247 56.400 0.227 0.000 0.838 278 E CB -0.289 29.592 29.700 0.302 0.000 0.748 278 E HN 0.434 nan 8.360 nan 0.000 0.459 279 F N 0.499 120.451 119.950 0.003 0.000 2.060 279 F HA -0.200 4.327 4.527 0.000 0.000 0.295 279 F C 2.321 178.044 175.800 -0.128 0.000 1.120 279 F CA 1.260 59.039 58.000 -0.368 0.000 1.205 279 F CB -0.327 38.034 39.000 -1.064 0.000 0.986 279 F HN -0.042 nan 8.300 nan 0.000 0.470 280 L N 0.570 121.448 121.223 -0.574 0.000 1.955 280 L HA -0.235 4.105 4.340 0.000 0.000 0.213 280 L C 2.564 179.193 176.870 -0.402 0.000 1.072 280 L CA 1.614 56.057 54.840 -0.662 0.000 0.755 280 L CB -1.101 40.495 42.059 -0.771 0.000 0.888 280 L HN 0.115 nan 8.230 nan 0.000 0.432 281 E N 0.450 120.443 120.200 -0.345 0.000 2.170 281 E HA -0.294 4.056 4.350 0.000 0.000 0.229 281 E C 1.500 178.097 176.600 -0.006 0.000 1.074 281 E CA 2.187 58.443 56.400 -0.240 0.000 0.930 281 E CB -0.422 29.173 29.700 -0.175 0.000 0.806 281 E HN 0.604 nan 8.360 nan 0.000 0.478 282 N N -2.291 116.419 118.700 0.017 0.000 2.168 282 N HA 0.033 4.773 4.740 0.000 0.000 0.216 282 N C 1.216 176.589 175.510 -0.228 0.000 1.259 282 N CA 0.108 53.127 53.050 -0.052 0.000 0.902 282 N CB 0.286 38.728 38.487 -0.076 0.000 1.079 282 N HN 0.173 nan 8.380 nan 0.000 0.507 283 Y N 0.155 120.428 120.300 -0.045 0.000 2.481 283 Y HA 0.276 4.826 4.550 0.000 0.000 0.258 283 Y C 1.660 177.429 175.900 -0.217 0.000 1.103 283 Y CA 0.199 58.295 58.100 -0.007 0.000 1.287 283 Y CB 0.639 39.293 38.460 0.324 0.000 1.108 283 Y HN -0.068 nan 8.280 nan 0.000 0.529 284 L N -1.168 119.845 121.223 -0.351 0.000 2.966 284 L HA 0.397 4.737 4.340 0.000 0.000 0.262 284 L C 0.018 176.774 176.870 -0.190 0.000 1.165 284 L CA 0.833 55.443 54.840 -0.383 0.000 0.978 284 L CB 0.434 42.013 42.059 -0.800 0.000 1.337 284 L HN 0.060 nan 8.230 nan 0.000 0.563 285 L N 0.009 121.169 121.223 -0.105 0.000 3.288 285 L HA 0.309 4.649 4.340 0.000 0.000 0.293 285 L C 0.187 177.066 176.870 0.015 0.000 1.294 285 L CA -0.048 54.804 54.840 0.019 0.000 1.006 285 L CB 0.279 42.477 42.059 0.231 0.000 1.407 285 L HN 0.185 nan 8.230 nan 0.000 0.592 286 T N -5.958 108.561 114.554 -0.058 0.000 2.889 286 T HA 0.270 4.620 4.350 0.000 0.000 0.278 286 T C 0.776 175.392 174.700 -0.139 0.000 0.995 286 T CA -0.716 61.347 62.100 -0.061 0.000 0.966 286 T CB 1.395 70.226 68.868 -0.062 0.000 1.237 286 T HN -0.130 nan 8.240 nan 0.000 0.591 287 D N 0.689 121.036 120.400 -0.088 0.000 2.160 287 D HA -0.155 4.485 4.640 0.000 0.000 0.189 287 D C 1.950 178.025 176.300 -0.375 0.000 1.003 287 D CA 1.868 55.781 54.000 -0.145 0.000 0.846 287 D CB -0.313 40.538 40.800 0.084 0.000 0.949 287 D HN 0.679 nan 8.370 nan 0.000 0.446 288 E N 0.075 120.171 120.200 -0.174 0.000 2.023 288 E HA -0.080 4.271 4.350 0.000 0.000 0.196 288 E C 2.274 178.775 176.600 -0.166 0.000 1.003 288 E CA 1.328 57.650 56.400 -0.129 0.000 0.809 288 E CB -0.872 28.799 29.700 -0.047 0.000 0.755 288 E HN 0.342 nan 8.360 nan 0.000 0.449 289 G N 1.013 109.724 108.800 -0.148 0.000 2.503 289 G HA2 -0.261 3.700 3.960 0.000 0.000 0.221 289 G HA3 -0.261 3.700 3.960 0.000 0.000 0.221 289 G C 1.329 176.112 174.900 -0.195 0.000 1.131 289 G CA 0.916 45.938 45.100 -0.131 0.000 0.756 289 G HN 0.077 nan 8.290 nan 0.000 0.572 290 L N 0.053 121.057 121.223 -0.365 0.000 2.102 290 L HA 0.083 4.424 4.340 0.000 0.000 0.202 290 L C 2.616 179.224 176.870 -0.437 0.000 1.076 290 L CA 1.644 56.195 54.840 -0.481 0.000 0.761 290 L CB -1.252 40.292 42.059 -0.858 0.000 0.921 290 L HN 0.357 nan 8.230 nan 0.000 0.444 291 E N 0.884 120.747 120.200 -0.561 0.000 2.065 291 E HA -0.257 4.093 4.350 0.000 0.000 0.201 291 E C 2.153 178.731 176.600 -0.036 0.000 1.016 291 E CA 2.071 58.400 56.400 -0.117 0.000 0.818 291 E CB -0.052 29.624 29.700 -0.040 0.000 0.749 291 E HN 0.367 nan 8.360 nan 0.000 0.453 292 A N -0.109 122.671 122.820 -0.067 0.000 1.978 292 A HA -0.149 4.171 4.320 0.000 0.000 0.220 292 A C 2.388 179.955 177.584 -0.029 0.000 1.170 292 A CA 1.716 53.737 52.037 -0.026 0.000 0.636 292 A CB -0.460 18.533 19.000 -0.011 0.000 0.810 292 A HN 0.238 nan 8.150 nan 0.000 0.448 293 V N 0.157 120.041 119.914 -0.051 0.000 2.535 293 V HA -0.148 3.972 4.120 0.000 0.000 0.246 293 V C 2.216 178.295 176.094 -0.025 0.000 1.045 293 V CA 1.602 63.869 62.300 -0.054 0.000 1.058 293 V CB -0.979 30.792 31.823 -0.088 0.000 0.689 293 V HN 0.476 nan 8.190 nan 0.000 0.461 294 N N 1.559 120.267 118.700 0.014 0.000 2.061 294 N HA -0.214 4.526 4.740 0.000 0.000 0.193 294 N C 1.860 177.392 175.510 0.037 0.000 1.030 294 N CA 2.009 55.093 53.050 0.057 0.000 0.856 294 N CB -0.346 38.233 38.487 0.154 0.000 1.023 294 N HN 0.695 nan 8.380 nan 0.000 0.424 295 K N -0.055 120.363 120.400 0.032 0.000 2.097 295 K HA -0.122 4.198 4.320 0.000 0.000 0.206 295 K C 1.444 178.040 176.600 -0.007 0.000 1.049 295 K CA 1.349 57.648 56.287 0.019 0.000 0.933 295 K CB -0.137 32.375 32.500 0.019 0.000 0.717 295 K HN 0.067 nan 8.250 nan 0.000 0.442 296 D N 1.441 121.824 120.400 -0.028 0.000 2.092 296 D HA -0.060 4.580 4.640 0.000 0.000 0.203 296 D C -0.023 176.241 176.300 -0.061 0.000 0.978 296 D CA 1.204 55.166 54.000 -0.062 0.000 0.861 296 D CB 0.174 40.920 40.800 -0.089 0.000 1.005 296 D HN 0.021 nan 8.370 nan 0.000 0.450 297 K N 0.513 120.878 120.400 -0.057 0.000 2.358 297 K HA 0.363 4.683 4.320 0.000 0.000 0.260 297 K C -2.636 173.945 176.600 -0.032 0.000 0.956 297 K CA -2.320 53.937 56.287 -0.051 0.000 0.834 297 K CB 2.234 34.694 32.500 -0.067 0.000 1.102 297 K HN -0.102 nan 8.250 nan 0.000 0.431 298 P HA 0.056 nan 4.420 nan 0.000 0.268 298 P C -0.791 176.470 177.300 -0.065 0.000 1.282 298 P CA 0.031 63.121 63.100 -0.017 0.000 0.880 298 P CB 0.108 31.810 31.700 0.004 0.000 0.971 299 L N 3.086 124.286 121.223 -0.039 0.000 2.325 299 L HA 0.241 4.581 4.340 0.000 0.000 0.284 299 L C 2.064 178.900 176.870 -0.057 0.000 1.089 299 L CA -0.432 54.373 54.840 -0.057 0.000 0.836 299 L CB 0.091 42.135 42.059 -0.025 0.000 1.184 299 L HN 0.356 nan 8.230 nan 0.000 0.444 300 G N 3.396 112.111 108.800 -0.143 0.000 2.912 300 G HA2 -0.207 3.754 3.960 0.000 0.000 0.214 300 G HA3 -0.207 3.754 3.960 0.000 0.000 0.214 300 G C 0.579 175.468 174.900 -0.018 0.000 1.341 300 G CA 0.777 45.789 45.100 -0.146 0.000 0.794 300 G HN 0.736 nan 8.290 nan 0.000 0.691 301 A N -1.158 121.656 122.820 -0.009 0.000 2.311 301 A HA 0.722 5.042 4.320 0.000 0.000 0.334 301 A C -0.360 177.247 177.584 0.038 0.000 1.139 301 A CA 0.122 52.173 52.037 0.024 0.000 0.830 301 A CB 1.828 20.839 19.000 0.019 0.000 1.234 301 A HN 1.596 nan 8.150 nan 0.000 0.483 302 V N -2.098 117.860 119.914 0.073 0.000 2.876 302 V HA 0.771 4.892 4.120 0.000 0.000 0.312 302 V C 0.686 176.840 176.094 0.099 0.000 1.085 302 V CA -0.076 62.279 62.300 0.092 0.000 0.945 302 V CB 1.103 33.030 31.823 0.174 0.000 1.017 302 V HN 1.521 nan 8.190 nan 0.000 0.428 303 A N 2.962 125.808 122.820 0.043 0.000 2.119 303 A HA 0.136 4.456 4.320 0.000 0.000 0.217 303 A C 1.207 178.868 177.584 0.128 0.000 1.153 303 A CA 0.825 52.884 52.037 0.037 0.000 0.692 303 A CB -0.461 18.430 19.000 -0.181 0.000 0.799 303 A HN 1.186 nan 8.150 nan 0.000 0.458 304 L N 0.949 122.233 121.223 0.101 0.000 2.617 304 L HA 0.083 4.423 4.340 0.000 0.000 0.282 304 L C 1.379 178.312 176.870 0.105 0.000 1.174 304 L CA 0.390 55.271 54.840 0.069 0.000 1.016 304 L CB -0.672 41.437 42.059 0.084 0.000 1.337 304 L HN 0.387 nan 8.230 nan 0.000 0.460 305 K N 1.673 122.050 120.400 -0.039 0.000 2.097 305 K HA -0.306 4.014 4.320 0.000 0.000 0.214 305 K C 2.016 178.613 176.600 -0.005 0.000 1.052 305 K CA 2.163 58.347 56.287 -0.170 0.000 0.932 305 K CB -0.048 32.127 32.500 -0.543 0.000 0.716 305 K HN 0.826 nan 8.250 nan 0.000 0.455 306 S N -0.455 115.238 115.700 -0.012 0.000 2.365 306 S HA -0.241 4.230 4.470 0.000 0.000 0.221 306 S C 1.948 176.610 174.600 0.103 0.000 1.037 306 S CA 1.665 59.886 58.200 0.035 0.000 1.060 306 S CB -0.637 62.580 63.200 0.028 0.000 0.974 306 S HN 0.525 nan 8.310 nan 0.000 0.427 307 Y N 1.946 122.253 120.300 0.011 0.000 2.293 307 Y HA 0.031 4.581 4.550 0.000 0.000 0.291 307 Y C 2.328 178.257 175.900 0.049 0.000 1.137 307 Y CA 1.976 60.090 58.100 0.025 0.000 1.202 307 Y CB -0.619 37.852 38.460 0.018 0.000 0.990 307 Y HN 0.471 nan 8.280 nan 0.000 0.537 308 E N 0.866 121.127 120.200 0.101 0.000 2.023 308 E HA -0.252 4.098 4.350 0.000 0.000 0.196 308 E C 1.888 178.489 176.600 0.001 0.000 1.003 308 E CA 2.225 58.664 56.400 0.065 0.000 0.809 308 E CB -0.410 29.433 29.700 0.238 0.000 0.755 308 E HN 0.568 nan 8.360 nan 0.000 0.449 309 E N -0.096 120.138 120.200 0.055 0.000 2.284 309 E HA -0.235 4.115 4.350 0.000 0.000 0.200 309 E C 1.870 178.449 176.600 -0.036 0.000 1.008 309 E CA 1.023 57.442 56.400 0.031 0.000 0.829 309 E CB -0.025 29.701 29.700 0.043 0.000 0.744 309 E HN 0.295 nan 8.360 nan 0.000 0.491 310 E N 0.404 120.537 120.200 -0.111 0.000 2.042 310 E HA -0.105 4.245 4.350 0.000 0.000 0.189 310 E C 2.085 178.576 176.600 -0.181 0.000 0.974 310 E CA 0.659 56.961 56.400 -0.163 0.000 0.806 310 E CB 0.067 29.616 29.700 -0.252 0.000 0.769 310 E HN 0.309 nan 8.360 nan 0.000 0.451 311 L N -0.612 120.452 121.223 -0.264 0.000 2.551 311 L HA 0.178 4.519 4.340 0.000 0.000 0.228 311 L C 2.305 179.130 176.870 -0.075 0.000 1.153 311 L CA 0.812 55.548 54.840 -0.172 0.000 0.851 311 L CB -0.642 41.302 42.059 -0.192 0.000 0.959 311 L HN -0.078 nan 8.230 nan 0.000 0.451 312 A N 2.058 124.841 122.820 -0.062 0.000 2.076 312 A HA -0.191 4.129 4.320 0.000 0.000 0.220 312 A C 2.448 180.018 177.584 -0.024 0.000 1.160 312 A CA 1.704 53.726 52.037 -0.025 0.000 0.653 312 A CB -0.486 18.508 19.000 -0.010 0.000 0.801 312 A HN 0.599 nan 8.150 nan 0.000 0.455 313 K N 0.098 120.477 120.400 -0.034 0.000 2.362 313 K HA -0.145 4.176 4.320 0.000 0.000 0.200 313 K C -0.323 176.256 176.600 -0.035 0.000 1.046 313 K CA 0.998 57.265 56.287 -0.032 0.000 0.952 313 K CB -0.376 32.105 32.500 -0.033 0.000 0.753 313 K HN 0.307 nan 8.250 nan 0.000 0.466 314 D N 2.934 123.317 120.400 -0.030 0.000 2.339 314 D HA 0.082 4.722 4.640 0.000 0.000 0.256 314 D C -1.526 174.753 176.300 -0.035 0.000 1.214 314 D CA -2.389 51.591 54.000 -0.032 0.000 0.877 314 D CB 1.634 42.437 40.800 0.005 0.000 1.111 314 D HN -0.007 nan 8.370 nan 0.000 0.478 315 P HA -0.121 nan 4.420 nan 0.000 0.217 315 P C 1.122 178.384 177.300 -0.065 0.000 1.150 315 P CA 0.783 63.843 63.100 -0.066 0.000 0.832 315 P CB 0.441 32.086 31.700 -0.093 0.000 0.787 316 R N -0.886 119.534 120.500 -0.133 0.000 2.170 316 R HA -0.102 4.238 4.340 0.000 0.000 0.242 316 R C 2.230 178.603 176.300 0.120 0.000 1.145 316 R CA 1.130 57.136 56.100 -0.157 0.000 0.984 316 R CB -0.976 28.941 30.300 -0.639 0.000 0.869 316 R HN 0.250 nan 8.270 nan 0.000 0.455 317 I N -0.572 120.080 120.570 0.137 0.000 2.364 317 I HA -0.030 4.140 4.170 0.000 0.000 0.241 317 I C 2.255 178.413 176.117 0.068 0.000 1.082 317 I CA 1.121 62.516 61.300 0.158 0.000 1.401 317 I CB -0.560 37.517 38.000 0.130 0.000 1.126 317 I HN 0.083 nan 8.210 nan 0.000 0.429 318 A N 0.649 123.486 122.820 0.029 0.000 1.997 318 A HA -0.279 4.041 4.320 0.000 0.000 0.221 318 A C 2.457 180.040 177.584 -0.001 0.000 1.172 318 A CA 2.344 54.383 52.037 0.004 0.000 0.645 318 A CB -1.125 17.871 19.000 -0.006 0.000 0.813 318 A HN 0.444 nan 8.150 nan 0.000 0.454 319 A N -1.493 121.334 122.820 0.011 0.000 1.872 319 A HA -0.028 4.292 4.320 0.000 0.000 0.214 319 A C 2.311 179.903 177.584 0.013 0.000 1.187 319 A CA 2.163 54.205 52.037 0.008 0.000 0.614 319 A CB -1.282 17.729 19.000 0.018 0.000 0.826 319 A HN 0.419 nan 8.150 nan 0.000 0.442 320 T N -0.172 114.412 114.554 0.049 0.000 2.635 320 T HA -0.239 4.111 4.350 0.000 0.000 0.267 320 T C 1.960 176.662 174.700 0.004 0.000 1.040 320 T CA 2.194 64.322 62.100 0.047 0.000 1.156 320 T CB -0.322 68.600 68.868 0.090 0.000 0.863 320 T HN 0.433 nan 8.240 nan 0.000 0.430 321 M N 1.370 120.964 119.600 -0.010 0.000 2.086 321 M HA -0.010 4.471 4.480 0.000 0.000 0.261 321 M C 2.083 178.319 176.300 -0.107 0.000 1.067 321 M CA 1.606 56.872 55.300 -0.058 0.000 1.116 321 M CB -0.656 31.898 32.600 -0.076 0.000 1.348 321 M HN 0.240 nan 8.290 nan 0.000 0.407 322 E N -0.299 119.852 120.200 -0.082 0.000 2.070 322 E HA -0.263 4.087 4.350 0.000 0.000 0.197 322 E C 1.711 178.246 176.600 -0.108 0.000 1.004 322 E CA 1.625 57.969 56.400 -0.093 0.000 0.805 322 E CB -0.126 29.538 29.700 -0.059 0.000 0.744 322 E HN 0.579 nan 8.360 nan 0.000 0.451 323 N N 0.161 118.816 118.700 -0.076 0.000 2.149 323 N HA -0.168 4.573 4.740 0.000 0.000 0.188 323 N C 1.595 177.044 175.510 -0.102 0.000 1.019 323 N CA 1.305 54.312 53.050 -0.070 0.000 0.857 323 N CB -0.352 38.116 38.487 -0.032 0.000 0.997 323 N HN 0.219 nan 8.380 nan 0.000 0.426 324 A N 1.138 123.888 122.820 -0.116 0.000 1.897 324 A HA -0.107 4.214 4.320 0.000 0.000 0.215 324 A C 2.159 179.474 177.584 -0.449 0.000 1.181 324 A CA 0.969 52.910 52.037 -0.159 0.000 0.620 324 A CB -0.524 18.460 19.000 -0.027 0.000 0.821 324 A HN 0.279 nan 8.150 nan 0.000 0.443 325 Q N -0.074 119.405 119.800 -0.534 0.000 2.096 325 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 325 Q C 0.868 176.600 176.000 -0.446 0.000 0.982 325 Q CA 1.547 56.923 55.803 -0.713 0.000 0.850 325 Q CB -0.171 28.320 28.738 -0.413 0.000 0.901 325 Q HN 0.581 nan 8.270 nan 0.000 0.422 326 K N 0.298 120.538 120.400 -0.267 0.000 2.596 326 K HA 0.195 4.515 4.320 0.000 0.000 0.211 326 K C 0.057 176.575 176.600 -0.136 0.000 1.046 326 K CA -0.102 56.086 56.287 -0.165 0.000 1.202 326 K CB 0.750 33.184 32.500 -0.109 0.000 0.925 326 K HN 0.038 nan 8.250 nan 0.000 0.486 327 G N 0.889 109.584 108.800 -0.176 0.000 2.482 327 G HA2 0.154 4.115 3.960 0.000 0.000 0.317 327 G HA3 0.154 4.115 3.960 0.000 0.000 0.317 327 G C -1.345 173.517 174.900 -0.064 0.000 1.241 327 G CA -0.507 44.531 45.100 -0.104 0.000 0.967 327 G HN 0.136 nan 8.290 nan 0.000 0.482 328 E N 1.424 121.613 120.200 -0.019 0.000 2.328 328 E HA 0.057 4.407 4.350 0.000 0.000 0.265 328 E C 0.396 177.056 176.600 0.101 0.000 1.057 328 E CA -0.480 55.943 56.400 0.038 0.000 0.916 328 E CB 0.383 30.109 29.700 0.042 0.000 0.993 328 E HN 0.153 nan 8.360 nan 0.000 0.446 329 I N 5.527 126.153 120.570 0.092 0.000 2.587 329 I HA -0.079 4.091 4.170 0.000 0.000 0.284 329 I C 0.761 176.982 176.117 0.174 0.000 1.134 329 I CA 0.427 61.782 61.300 0.092 0.000 1.410 329 I CB 0.090 38.086 38.000 -0.007 0.000 1.392 329 I HN 0.749 nan 8.210 nan 0.000 0.545 330 M N 9.968 129.727 119.600 0.264 0.000 2.269 330 M HA 0.153 4.633 4.480 0.000 0.000 0.350 330 M C -2.191 174.199 176.300 0.150 0.000 1.429 330 M CA -0.601 54.869 55.300 0.283 0.000 1.063 330 M CB 0.484 33.294 32.600 0.350 0.000 1.841 330 M HN 0.267 nan 8.290 nan 0.000 0.455 331 P HA 0.244 nan 4.420 nan 0.000 0.277 331 P C -1.049 176.123 177.300 -0.214 0.000 1.271 331 P CA -0.209 62.648 63.100 -0.405 0.000 0.795 331 P CB 0.543 31.799 31.700 -0.739 0.000 1.101 332 N N -0.891 117.676 118.700 -0.221 0.000 2.166 332 N HA 0.088 4.828 4.740 0.000 0.000 0.213 332 N C 0.302 175.755 175.510 -0.094 0.000 1.222 332 N CA -0.138 52.862 53.050 -0.083 0.000 0.900 332 N CB -0.768 37.761 38.487 0.070 0.000 1.055 332 N HN 0.338 nan 8.380 nan 0.000 0.515 333 I N -1.373 119.097 120.570 -0.165 0.000 2.556 333 I HA 0.284 4.454 4.170 0.000 0.000 0.284 333 I C -1.305 174.718 176.117 -0.157 0.000 1.114 333 I CA -1.629 59.606 61.300 -0.108 0.000 1.418 333 I CB 0.506 38.401 38.000 -0.176 0.000 1.394 333 I HN -0.249 nan 8.210 nan 0.000 0.552 334 P HA -0.291 nan 4.420 nan 0.000 0.220 334 P C 1.231 178.498 177.300 -0.056 0.000 1.155 334 P CA 1.798 64.864 63.100 -0.057 0.000 0.880 334 P CB 0.019 31.706 31.700 -0.021 0.000 0.790 335 Q N -1.652 118.100 119.800 -0.080 0.000 2.308 335 Q HA -0.164 4.176 4.340 0.000 0.000 0.209 335 Q C 2.158 178.198 176.000 0.067 0.000 0.985 335 Q CA 1.458 57.266 55.803 0.007 0.000 0.881 335 Q CB -0.893 27.838 28.738 -0.013 0.000 0.917 335 Q HN 0.220 nan 8.270 nan 0.000 0.443 336 M N -0.124 119.427 119.600 -0.083 0.000 2.229 336 M HA -0.089 4.391 4.480 0.000 0.000 0.264 336 M C 1.567 177.721 176.300 -0.244 0.000 1.063 336 M CA 1.529 56.715 55.300 -0.190 0.000 1.114 336 M CB -0.205 32.177 32.600 -0.363 0.000 1.387 336 M HN 0.216 nan 8.290 nan 0.000 0.420 337 S N -0.337 115.315 115.700 -0.081 0.000 2.442 337 S HA 0.011 4.481 4.470 0.000 0.000 0.236 337 S C 1.990 176.669 174.600 0.131 0.000 1.007 337 S CA 0.887 59.121 58.200 0.057 0.000 0.965 337 S CB -0.909 62.337 63.200 0.077 0.000 0.773 337 S HN 0.551 nan 8.310 nan 0.000 0.504 338 A N 1.065 123.953 122.820 0.113 0.000 1.943 338 A HA 0.294 4.615 4.320 0.000 0.000 0.213 338 A C 1.752 179.445 177.584 0.181 0.000 1.181 338 A CA 0.458 52.607 52.037 0.187 0.000 0.653 338 A CB -0.888 18.219 19.000 0.177 0.000 0.833 338 A HN 0.476 nan 8.150 nan 0.000 0.451 339 F N -0.288 119.608 119.950 -0.091 0.000 2.154 339 F HA -0.257 4.271 4.527 0.000 0.000 0.301 339 F C 1.927 177.658 175.800 -0.115 0.000 1.087 339 F CA 1.771 59.650 58.000 -0.203 0.000 1.274 339 F CB -0.324 38.425 39.000 -0.419 0.000 1.009 339 F HN 0.458 nan 8.300 nan 0.000 0.485 340 W N -1.126 120.249 121.300 0.124 0.000 2.332 340 W HA -0.291 4.370 4.660 0.000 0.000 0.321 340 W C 2.556 179.086 176.519 0.019 0.000 1.219 340 W CA 1.170 58.549 57.345 0.056 0.000 1.277 340 W CB -1.182 28.344 29.460 0.109 0.000 1.161 340 W HN 0.189 nan 8.180 nan 0.000 0.476 341 Y N 1.411 121.847 120.300 0.226 0.000 2.165 341 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 341 Y C 2.184 178.103 175.900 0.033 0.000 1.155 341 Y CA 1.831 59.997 58.100 0.110 0.000 1.164 341 Y CB -1.145 37.368 38.460 0.089 0.000 0.978 341 Y HN -0.079 nan 8.280 nan 0.000 0.513 342 A N -0.409 122.155 122.820 -0.426 0.000 1.930 342 A HA -0.086 4.234 4.320 0.000 0.000 0.217 342 A C 2.330 179.685 177.584 -0.380 0.000 1.175 342 A CA 2.079 53.780 52.037 -0.560 0.000 0.627 342 A CB -1.163 17.613 19.000 -0.372 0.000 0.815 342 A HN 0.364 nan 8.150 nan 0.000 0.443 343 V N -0.589 119.114 119.914 -0.352 0.000 2.599 343 V HA -0.097 4.024 4.120 0.000 0.000 0.245 343 V C 2.497 178.562 176.094 -0.048 0.000 1.046 343 V CA 1.573 63.722 62.300 -0.252 0.000 1.065 343 V CB -0.704 30.838 31.823 -0.467 0.000 0.703 343 V HN 0.610 nan 8.190 nan 0.000 0.464 344 R N 0.303 120.819 120.500 0.026 0.000 2.103 344 R HA -0.208 4.133 4.340 0.000 0.000 0.242 344 R C 2.282 178.604 176.300 0.037 0.000 1.142 344 R CA 2.323 58.475 56.100 0.087 0.000 0.960 344 R CB -0.426 29.954 30.300 0.133 0.000 0.858 344 R HN 0.570 nan 8.270 nan 0.000 0.439 345 T N 0.393 114.932 114.554 -0.024 0.000 2.737 345 T HA -0.097 4.253 4.350 0.000 0.000 0.265 345 T C 1.879 176.557 174.700 -0.037 0.000 1.038 345 T CA 1.300 63.379 62.100 -0.036 0.000 1.144 345 T CB -0.387 68.413 68.868 -0.112 0.000 0.866 345 T HN 0.445 nan 8.240 nan 0.000 0.434 346 A N 1.065 123.848 122.820 -0.062 0.000 1.917 346 A HA -0.093 4.228 4.320 0.000 0.000 0.219 346 A C 2.611 180.187 177.584 -0.013 0.000 1.182 346 A CA 1.555 53.566 52.037 -0.042 0.000 0.633 346 A CB -1.176 17.793 19.000 -0.052 0.000 0.819 346 A HN 0.346 nan 8.150 nan 0.000 0.448 347 V N -0.438 119.482 119.914 0.011 0.000 2.261 347 V HA -0.248 3.872 4.120 0.000 0.000 0.246 347 V C 2.385 178.487 176.094 0.013 0.000 1.047 347 V CA 2.179 64.495 62.300 0.027 0.000 1.015 347 V CB -0.607 31.260 31.823 0.073 0.000 0.642 347 V HN 0.533 nan 8.190 nan 0.000 0.446 348 I N 0.480 121.060 120.570 0.017 0.000 2.361 348 I HA -0.170 4.001 4.170 0.000 0.000 0.251 348 I C 2.182 178.299 176.117 0.000 0.000 1.133 348 I CA 1.281 62.587 61.300 0.010 0.000 1.413 348 I CB -0.589 37.422 38.000 0.019 0.000 1.073 348 I HN 0.298 nan 8.210 nan 0.000 0.424 349 N N 0.559 119.257 118.700 -0.003 0.000 2.106 349 N HA -0.074 4.666 4.740 0.000 0.000 0.188 349 N C 1.930 177.433 175.510 -0.012 0.000 1.029 349 N CA 1.608 54.654 53.050 -0.007 0.000 0.848 349 N CB -0.407 38.073 38.487 -0.012 0.000 1.007 349 N HN 0.370 nan 8.380 nan 0.000 0.423 350 A N 0.500 123.311 122.820 -0.015 0.000 2.015 350 A HA 0.149 4.470 4.320 0.000 0.000 0.219 350 A C 1.946 179.516 177.584 -0.023 0.000 1.163 350 A CA 1.409 53.434 52.037 -0.020 0.000 0.646 350 A CB -0.508 18.479 19.000 -0.023 0.000 0.806 350 A HN 0.275 nan 8.150 nan 0.000 0.448 351 A N -0.858 121.949 122.820 -0.021 0.000 2.261 351 A HA 0.318 4.638 4.320 0.000 0.000 0.208 351 A C 1.513 179.083 177.584 -0.023 0.000 1.223 351 A CA 1.155 53.177 52.037 -0.026 0.000 0.833 351 A CB -0.314 18.671 19.000 -0.026 0.000 0.830 351 A HN 0.361 nan 8.150 nan 0.000 0.483 352 S N -2.370 113.319 115.700 -0.018 0.000 2.679 352 S HA 0.371 4.841 4.470 0.000 0.000 0.258 352 S C 1.195 175.786 174.600 -0.015 0.000 1.068 352 S CA 0.337 58.528 58.200 -0.015 0.000 1.115 352 S CB 0.530 63.724 63.200 -0.010 0.000 1.078 352 S HN 1.572 nan 8.310 nan 0.000 0.603 353 G N 2.607 111.398 108.800 -0.015 0.000 2.249 353 G HA2 -0.305 3.655 3.960 0.000 0.000 0.273 353 G HA3 -0.305 3.655 3.960 0.000 0.000 0.273 353 G C 0.804 175.698 174.900 -0.010 0.000 1.036 353 G CA 0.630 45.722 45.100 -0.014 0.000 0.824 353 G HN 0.324 nan 8.290 nan 0.000 0.504 354 R N 0.079 120.573 120.500 -0.009 0.000 2.200 354 R HA 0.080 4.420 4.340 0.000 0.000 0.208 354 R C 1.218 177.514 176.300 -0.007 0.000 1.033 354 R CA 1.919 58.015 56.100 -0.006 0.000 1.000 354 R CB 0.055 30.352 30.300 -0.004 0.000 0.906 354 R HN 0.865 nan 8.270 nan 0.000 0.462 355 Q N -1.721 118.073 119.800 -0.009 0.000 2.738 355 Q HA 0.214 4.554 4.340 0.000 0.000 0.301 355 Q C -1.050 174.943 176.000 -0.012 0.000 0.901 355 Q CA -0.900 54.898 55.803 -0.010 0.000 0.756 355 Q CB 1.167 29.899 28.738 -0.010 0.000 1.463 355 Q HN -0.035 nan 8.270 nan 0.000 0.432 356 T N -1.929 112.619 114.554 -0.012 0.000 2.847 356 T HA 0.392 4.742 4.350 0.000 0.000 0.279 356 T C 1.345 176.036 174.700 -0.015 0.000 0.984 356 T CA -0.041 62.052 62.100 -0.012 0.000 0.988 356 T CB 0.975 69.838 68.868 -0.009 0.000 1.040 356 T HN 0.466 nan 8.240 nan 0.000 0.528 357 V N 1.546 121.450 119.914 -0.016 0.000 2.217 357 V HA -0.232 3.889 4.120 0.000 0.000 0.248 357 V C 2.587 178.670 176.094 -0.018 0.000 1.050 357 V CA 2.330 64.619 62.300 -0.019 0.000 1.007 357 V CB -0.937 30.876 31.823 -0.017 0.000 0.639 357 V HN 0.934 nan 8.190 nan 0.000 0.452 358 D N 0.501 120.892 120.400 -0.014 0.000 2.190 358 D HA -0.187 4.453 4.640 0.000 0.000 0.200 358 D C 2.090 178.382 176.300 -0.015 0.000 0.992 358 D CA 1.776 55.768 54.000 -0.013 0.000 0.854 358 D CB -0.155 40.641 40.800 -0.008 0.000 0.936 358 D HN 0.539 nan 8.370 nan 0.000 0.462 359 A N 1.117 123.928 122.820 -0.014 0.000 1.930 359 A HA 0.151 4.472 4.320 0.000 0.000 0.215 359 A C 2.371 179.942 177.584 -0.020 0.000 1.176 359 A CA 1.452 53.480 52.037 -0.015 0.000 0.632 359 A CB -0.382 18.611 19.000 -0.012 0.000 0.819 359 A HN 0.229 nan 8.150 nan 0.000 0.445 360 A N -0.175 122.631 122.820 -0.024 0.000 1.873 360 A HA 0.003 4.323 4.320 0.000 0.000 0.215 360 A C 2.175 179.735 177.584 -0.040 0.000 1.186 360 A CA 1.500 53.518 52.037 -0.032 0.000 0.616 360 A CB -0.537 18.445 19.000 -0.030 0.000 0.823 360 A HN 0.441 nan 8.150 nan 0.000 0.442 361 L N -1.117 120.085 121.223 -0.034 0.000 2.068 361 L HA -0.049 4.291 4.340 0.000 0.000 0.204 361 L C 3.024 179.872 176.870 -0.037 0.000 1.076 361 L CA 0.895 55.713 54.840 -0.037 0.000 0.753 361 L CB -0.435 41.606 42.059 -0.030 0.000 0.910 361 L HN 0.401 nan 8.230 nan 0.000 0.439 362 A N -0.144 122.659 122.820 -0.029 0.000 2.067 362 A HA -0.044 4.277 4.320 0.000 0.000 0.219 362 A C 2.197 179.766 177.584 -0.025 0.000 1.158 362 A CA 1.493 53.516 52.037 -0.024 0.000 0.661 362 A CB -0.472 18.518 19.000 -0.017 0.000 0.801 362 A HN 0.389 nan 8.150 nan 0.000 0.452 363 A N -1.123 121.680 122.820 -0.030 0.000 2.275 363 A HA 0.574 4.895 4.320 0.000 0.000 0.212 363 A C 1.967 179.518 177.584 -0.054 0.000 1.201 363 A CA 0.968 52.985 52.037 -0.032 0.000 0.843 363 A CB -0.411 18.573 19.000 -0.026 0.000 0.873 363 A HN 0.756 nan 8.150 nan 0.000 0.492 364 A N -0.722 122.057 122.820 -0.068 0.000 1.975 364 A HA 0.009 4.329 4.320 0.000 0.000 0.215 364 A C 1.956 179.485 177.584 -0.091 0.000 1.170 364 A CA 1.279 53.252 52.037 -0.107 0.000 0.656 364 A CB -0.255 18.672 19.000 -0.122 0.000 0.821 364 A HN 0.448 nan 8.150 nan 0.000 0.449 365 Q N -0.028 119.739 119.800 -0.055 0.000 2.170 365 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 365 Q C 2.268 178.261 176.000 -0.012 0.000 0.976 365 Q CA 2.265 58.050 55.803 -0.030 0.000 0.858 365 Q CB -0.527 28.201 28.738 -0.016 0.000 0.907 365 Q HN 0.886 nan 8.270 nan 0.000 0.433 366 T N -1.260 113.285 114.554 -0.016 0.000 2.595 366 T HA -0.187 4.163 4.350 0.000 0.000 0.264 366 T C 1.651 176.351 174.700 0.001 0.000 1.058 366 T CA 1.498 63.597 62.100 -0.001 0.000 1.166 366 T CB -0.505 68.362 68.868 -0.002 0.000 0.863 366 T HN 0.133 nan 8.240 nan 0.000 0.415 367 N N 2.206 120.884 118.700 -0.037 0.000 2.192 367 N HA 0.028 4.768 4.740 0.000 0.000 0.188 367 N C 2.097 177.596 175.510 -0.018 0.000 1.013 367 N CA 1.469 54.485 53.050 -0.057 0.000 0.863 367 N CB -0.819 37.526 38.487 -0.237 0.000 0.990 367 N HN 0.708 nan 8.380 nan 0.000 0.430 368 A N 0.638 123.443 122.820 -0.026 0.000 1.840 368 A HA 0.121 4.441 4.320 0.000 0.000 0.214 368 A C 2.345 179.983 177.584 0.090 0.000 1.198 368 A CA 1.796 53.851 52.037 0.030 0.000 0.608 368 A CB -1.098 17.909 19.000 0.012 0.000 0.839 368 A HN 0.275 nan 8.150 nan 0.000 0.443 369 A N -0.016 122.849 122.820 0.076 0.000 1.917 369 A HA 0.070 4.390 4.320 0.000 0.000 0.219 369 A C 2.506 180.141 177.584 0.086 0.000 1.182 369 A CA 2.430 54.520 52.037 0.088 0.000 0.633 369 A CB -1.122 17.920 19.000 0.069 0.000 0.819 369 A HN 1.147 nan 8.150 nan 0.000 0.448 370 A N -1.218 121.650 122.820 0.081 0.000 1.908 370 A HA -0.156 4.164 4.320 0.000 0.000 0.218 370 A C 2.148 179.795 177.584 0.105 0.000 1.181 370 A CA 2.250 54.340 52.037 0.088 0.000 0.627 370 A CB -0.462 18.594 19.000 0.094 0.000 0.818 370 A HN 0.432 nan 8.150 nan 0.000 0.445 371 M N -0.408 119.276 119.600 0.139 0.000 2.064 371 M HA 0.021 4.501 4.480 0.000 0.000 0.260 371 M C 2.527 178.891 176.300 0.108 0.000 1.073 371 M CA 1.317 56.703 55.300 0.143 0.000 1.124 371 M CB -1.770 30.956 32.600 0.210 0.000 1.326 371 M HN 0.439 nan 8.290 nan 0.000 0.410 372 A N -1.230 121.659 122.820 0.116 0.000 2.042 372 A HA -0.205 4.115 4.320 0.000 0.000 0.222 372 A C 2.434 180.065 177.584 0.077 0.000 1.167 372 A CA 2.506 54.604 52.037 0.102 0.000 0.649 372 A CB -1.036 18.041 19.000 0.129 0.000 0.809 372 A HN 0.548 nan 8.150 nan 0.000 0.457 373 T N -1.556 113.042 114.554 0.074 0.000 3.039 373 T HA 0.101 4.451 4.350 0.000 0.000 0.250 373 T C 1.728 176.459 174.700 0.051 0.000 1.052 373 T CA 0.717 62.852 62.100 0.059 0.000 1.125 373 T CB -0.276 68.626 68.868 0.057 0.000 0.908 373 T HN 0.311 nan 8.240 nan 0.000 0.473 374 L N 1.212 122.467 121.223 0.052 0.000 2.093 374 L HA 0.031 4.371 4.340 0.000 0.000 0.208 374 L C 2.027 178.917 176.870 0.033 0.000 1.085 374 L CA 2.000 56.862 54.840 0.037 0.000 0.755 374 L CB -0.991 41.087 42.059 0.033 0.000 0.904 374 L HN 0.380 nan 8.230 nan 0.000 0.435 375 E N 0.304 120.529 120.200 0.043 0.000 2.049 375 E HA -0.298 4.053 4.350 0.000 0.000 0.198 375 E C 2.139 178.759 176.600 0.033 0.000 1.007 375 E CA 1.832 58.254 56.400 0.037 0.000 0.809 375 E CB -0.048 29.680 29.700 0.046 0.000 0.749 375 E HN 0.491 nan 8.360 nan 0.000 0.450 376 K N 0.413 120.836 120.400 0.038 0.000 2.074 376 K HA -0.197 4.123 4.320 0.000 0.000 0.209 376 K C 2.248 178.872 176.600 0.039 0.000 1.048 376 K CA 1.111 57.420 56.287 0.036 0.000 0.926 376 K CB -0.205 32.319 32.500 0.039 0.000 0.713 376 K HN 0.126 nan 8.250 nan 0.000 0.444 377 L N 0.436 121.685 121.223 0.044 0.000 1.943 377 L HA -0.283 4.058 4.340 0.000 0.000 0.215 377 L C 2.636 179.549 176.870 0.071 0.000 1.074 377 L CA 1.275 56.152 54.840 0.062 0.000 0.759 377 L CB -0.573 41.512 42.059 0.042 0.000 0.888 377 L HN 0.272 nan 8.230 nan 0.000 0.433 378 M N -0.017 119.603 119.600 0.032 0.000 2.088 378 M HA -0.283 4.197 4.480 0.000 0.000 0.256 378 M C 2.207 178.529 176.300 0.037 0.000 1.071 378 M CA 2.010 57.323 55.300 0.021 0.000 1.097 378 M CB -1.236 31.362 32.600 -0.003 0.000 1.315 378 M HN 0.221 nan 8.290 nan 0.000 0.406 379 K N 0.283 120.697 120.400 0.023 0.000 2.020 379 K HA -0.126 4.195 4.320 0.000 0.000 0.212 379 K C 2.218 178.811 176.600 -0.011 0.000 1.050 379 K CA 1.839 58.130 56.287 0.007 0.000 0.929 379 K CB -0.448 32.058 32.500 0.010 0.000 0.714 379 K HN 0.377 nan 8.250 nan 0.000 0.443 380 A N 0.723 123.546 122.820 0.005 0.000 1.873 380 A HA -0.132 4.188 4.320 0.000 0.000 0.215 380 A C 2.055 179.592 177.584 -0.078 0.000 1.186 380 A CA 1.103 53.118 52.037 -0.036 0.000 0.616 380 A CB -0.741 18.257 19.000 -0.004 0.000 0.823 380 A HN 0.290 nan 8.150 nan 0.000 0.442 381 F N 0.499 120.379 119.950 -0.117 0.000 2.216 381 F HA -0.118 4.409 4.527 0.000 0.000 0.300 381 F C 2.040 177.732 175.800 -0.179 0.000 1.085 381 F CA 1.864 59.787 58.000 -0.128 0.000 1.326 381 F CB -0.054 38.898 39.000 -0.081 0.000 1.027 381 F HN 0.268 nan 8.300 nan 0.000 0.497 382 E N -0.303 119.924 120.200 0.044 0.000 2.515 382 E HA -0.105 4.246 4.350 0.000 0.000 0.201 382 E C 2.086 178.511 176.600 -0.291 0.000 1.071 382 E CA 0.772 57.141 56.400 -0.053 0.000 0.880 382 E CB -0.173 29.516 29.700 -0.018 0.000 0.828 382 E HN 0.490 nan 8.360 nan 0.000 0.540 383 S N -0.472 114.911 115.700 -0.529 0.000 2.310 383 S HA -0.103 4.367 4.470 0.000 0.000 0.201 383 S C 1.946 175.752 174.600 -1.323 0.000 1.032 383 S CA 0.498 57.869 58.200 -1.383 0.000 0.993 383 S CB -0.826 61.736 63.200 -1.064 0.000 0.970 383 S HN 0.298 nan 8.310 nan 0.000 0.446 384 L N 1.492 122.252 121.223 -0.772 0.000 2.058 384 L HA -0.297 4.043 4.340 0.000 0.000 0.226 384 L C 2.993 179.712 176.870 -0.251 0.000 1.089 384 L CA 2.276 56.846 54.840 -0.450 0.000 0.799 384 L CB -0.572 41.142 42.059 -0.575 0.000 0.900 384 L HN 0.491 nan 8.230 nan 0.000 0.442 385 K N -0.528 119.750 120.400 -0.204 0.000 1.985 385 K HA -0.179 4.141 4.320 0.000 0.000 0.210 385 K C 2.123 178.737 176.600 0.023 0.000 1.047 385 K CA 1.960 58.242 56.287 -0.008 0.000 0.932 385 K CB -0.175 32.393 32.500 0.114 0.000 0.716 385 K HN 0.416 nan 8.250 nan 0.000 0.439 386 S N -0.118 115.589 115.700 0.012 0.000 2.522 386 S HA -0.015 4.455 4.470 0.000 0.000 0.227 386 S C 1.596 176.396 174.600 0.333 0.000 0.986 386 S CA 0.437 58.718 58.200 0.136 0.000 0.929 386 S CB -0.405 62.875 63.200 0.133 0.000 0.769 386 S HN 0.255 nan 8.310 nan 0.000 0.529 387 F N 0.935 120.871 119.950 -0.023 0.000 2.789 387 F HA 0.174 4.701 4.527 0.000 0.000 0.300 387 F C 2.608 178.391 175.800 -0.029 0.000 1.132 387 F CA -0.039 57.942 58.000 -0.031 0.000 1.404 387 F CB 0.006 38.980 39.000 -0.044 0.000 1.114 387 F HN 0.327 nan 8.300 nan 0.000 0.584 388 Q N 0.968 120.864 119.800 0.160 0.000 2.224 388 Q HA -0.160 4.181 4.340 0.000 0.000 0.203 388 Q C 1.919 177.954 176.000 0.059 0.000 0.970 388 Q CA 1.438 57.290 55.803 0.081 0.000 0.865 388 Q CB -0.067 28.703 28.738 0.054 0.000 0.922 388 Q HN 0.427 nan 8.270 nan 0.000 0.445 389 Q N -0.363 119.476 119.800 0.065 0.000 2.033 389 Q HA -0.153 4.187 4.340 0.000 0.000 0.196 389 Q C 2.081 178.091 176.000 0.017 0.000 0.970 389 Q CA 1.415 57.240 55.803 0.037 0.000 0.828 389 Q CB -0.128 28.632 28.738 0.037 0.000 0.895 389 Q HN 0.674 nan 8.270 nan 0.000 0.440 390 Q N 0.732 120.538 119.800 0.010 0.000 2.226 390 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 390 Q C 1.930 177.915 176.000 -0.024 0.000 0.975 390 Q CA 1.603 57.389 55.803 -0.028 0.000 0.866 390 Q CB -0.280 28.409 28.738 -0.082 0.000 0.915 390 Q HN 0.276 nan 8.270 nan 0.000 0.440 391 Q N 1.248 121.049 119.800 0.001 0.000 2.045 391 Q HA -0.254 4.087 4.340 0.000 0.000 0.206 391 Q C 2.076 178.076 176.000 0.000 0.000 0.991 391 Q CA 2.358 58.164 55.803 0.005 0.000 0.851 391 Q CB -0.074 28.682 28.738 0.029 0.000 0.911 391 Q HN 0.587 nan 8.270 nan 0.000 0.418 392 Q N -1.306 118.497 119.800 0.005 0.000 2.339 392 Q HA -0.034 4.306 4.340 0.000 0.000 0.205 392 Q C 2.095 178.093 176.000 -0.003 0.000 0.925 392 Q CA 0.434 56.239 55.803 0.002 0.000 0.898 392 Q CB 0.246 28.989 28.738 0.008 0.000 1.013 392 Q HN 0.519 nan 8.270 nan 0.000 0.504 393 Q N -0.090 119.707 119.800 -0.006 0.000 2.084 393 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 393 Q C 1.906 177.897 176.000 -0.015 0.000 0.978 393 Q CA 1.572 57.368 55.803 -0.010 0.000 0.844 393 Q CB 0.129 28.859 28.738 -0.013 0.000 0.898 393 Q HN 0.418 nan 8.270 nan 0.000 0.426 394 Q N -0.041 119.747 119.800 -0.019 0.000 2.163 394 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 394 Q C 2.032 178.021 176.000 -0.018 0.000 0.954 394 Q CA 0.652 56.441 55.803 -0.023 0.000 0.851 394 Q CB 0.097 28.816 28.738 -0.032 0.000 0.928 394 Q HN 0.340 nan 8.270 nan 0.000 0.459 395 Q N -0.323 119.469 119.800 -0.014 0.000 2.077 395 Q HA -0.287 4.053 4.340 0.000 0.000 0.206 395 Q C 1.852 177.847 176.000 -0.009 0.000 0.989 395 Q CA 2.533 58.330 55.803 -0.011 0.000 0.853 395 Q CB 0.103 28.837 28.738 -0.007 0.000 0.907 395 Q HN 0.459 nan 8.270 nan 0.000 0.418 396 Q N -2.272 117.523 119.800 -0.008 0.000 1.650 396 Q HA 0.358 4.698 4.340 0.000 0.000 0.145 396 Q C 0.135 176.131 176.000 -0.007 0.000 0.480 396 Q CA 1.160 56.958 55.803 -0.007 0.000 0.791 396 Q CB -0.327 28.407 28.738 -0.005 0.000 0.867 396 Q HN 0.495 nan 8.270 nan 0.000 0.209 397 Q N -1.351 118.446 119.800 -0.005 0.000 2.430 397 Q HA 0.473 4.813 4.340 0.000 0.000 0.282 397 Q C 1.089 177.087 176.000 -0.004 0.000 1.301 397 Q CA 1.762 57.562 55.803 -0.004 0.000 0.754 397 Q CB -3.312 25.422 28.738 -0.006 0.000 1.158 397 Q HN 2.848 nan 8.270 nan 0.000 0.417 398 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 398 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 398 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 398 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 398 Q HN 0.000 nan 8.270 nan 0.000 0.481