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 2izu_1_A DATA FIRST_RESID 36 DATA SEQUENCE VLMVGPNFRV GKKIGCXXFG ELRLGKNLYT NEYVAIKLEP MKSRAPQLHL DATA SEQUENCE EYRFYKQLGS GDGIPQVYYF GPCGKYNAMV LELLGPSLED LFDLCDRTFS DATA SEQUENCE LKTVLMIAIQ LISRMEYVHS KNLIYRDVKP ENFLIGRPGN KTQQVIHIID DATA SEQUENCE FALAKEYIDP ETKKHIPYRE HKSLTGTARY MSINTHLGKE QSRRDDLEAL DATA SEQUENCE GHMFMYFLRG SLPWQGLKAD TLKERYQKIG DTKRATPIEV LCENFPEMAT DATA SEQUENCE YLRYVRRLDF FEKPDYDYLR KLFTDLFDRK GYMFDYEYDW IGKQLPTPV 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.099 176.094 0.008 0.000 1.182 36 V CA 0.000 62.304 62.300 0.008 0.000 1.235 36 V CB 0.000 31.824 31.823 0.001 0.000 1.184 37 L N 5.730 126.960 121.223 0.012 0.000 2.360 37 L HA 0.501 4.853 4.340 0.020 0.000 0.276 37 L C -0.271 176.598 176.870 -0.002 0.000 1.121 37 L CA 0.255 55.104 54.840 0.014 0.000 0.845 37 L CB 0.907 42.977 42.059 0.019 0.000 1.143 37 L HN 0.537 nan 8.230 nan 0.000 0.452 38 M N 3.914 123.510 119.600 -0.006 0.000 2.535 38 M HA 0.485 4.977 4.480 0.020 0.000 0.314 38 M C -0.736 175.549 176.300 -0.025 0.000 1.153 38 M CA -0.733 54.552 55.300 -0.024 0.000 0.924 38 M CB 2.165 34.738 32.600 -0.045 0.000 1.710 38 M HN 0.097 nan 8.290 nan 0.000 0.451 39 V N 1.017 120.911 119.914 -0.032 0.000 2.448 39 V HA 0.825 4.958 4.120 0.020 0.000 0.295 39 V C 0.726 176.712 176.094 -0.180 0.000 1.025 39 V CA -0.212 62.052 62.300 -0.060 0.000 0.859 39 V CB 0.784 32.568 31.823 -0.066 0.000 0.988 39 V HN 1.115 nan 8.190 nan 0.000 0.431 40 G N 6.669 115.329 108.800 -0.234 0.000 2.641 40 G HA2 -0.170 3.802 3.960 0.020 0.000 0.254 40 G HA3 -0.170 3.802 3.960 0.020 0.000 0.254 40 G C -1.260 173.485 174.900 -0.259 0.000 1.315 40 G CA 0.185 45.053 45.100 -0.387 0.000 0.907 40 G HN 0.646 nan 8.290 nan 0.000 0.572 41 P HA 0.062 nan 4.420 nan 0.000 0.231 41 P C 0.893 177.905 177.300 -0.479 0.000 1.168 41 P CA 1.779 64.716 63.100 -0.272 0.000 0.779 41 P CB 0.028 31.619 31.700 -0.182 0.000 0.844 42 N N -1.781 116.481 118.700 -0.729 0.000 2.067 42 N HA 0.029 4.781 4.740 0.020 0.000 0.227 42 N C -0.476 174.529 175.510 -0.842 0.000 1.348 42 N CA -0.229 52.189 53.050 -1.054 0.000 0.879 42 N CB -0.174 37.149 38.487 -1.939 0.000 1.109 42 N HN 0.022 nan 8.380 nan 0.000 0.501 43 F N 2.192 121.917 119.950 -0.374 0.000 2.385 43 F HA 0.444 4.984 4.527 0.021 0.000 0.360 43 F C 0.939 176.631 175.800 -0.180 0.000 1.122 43 F CA -0.938 56.908 58.000 -0.256 0.000 1.090 43 F CB 1.501 40.353 39.000 -0.245 0.000 1.150 43 F HN -0.254 nan 8.300 nan 0.000 0.472 44 R N 2.873 123.386 120.500 0.022 0.000 2.349 44 R HA 0.581 4.933 4.340 0.020 0.000 0.299 44 R C -1.278 175.042 176.300 0.033 0.000 1.027 44 R CA -0.502 55.601 56.100 0.005 0.000 0.958 44 R CB 1.098 31.390 30.300 -0.015 0.000 1.047 44 R HN 0.505 nan 8.270 nan 0.000 0.468 45 V N 4.791 124.711 119.914 0.010 0.000 2.383 45 V HA 0.401 4.533 4.120 0.020 0.000 0.275 45 V C 0.935 177.030 176.094 0.001 0.000 1.036 45 V CA -0.177 62.120 62.300 -0.005 0.000 0.889 45 V CB 1.039 32.837 31.823 -0.043 0.000 0.985 45 V HN 1.031 nan 8.190 nan 0.000 0.459 46 G N 4.347 113.155 108.800 0.013 0.000 2.940 46 G HA2 0.438 4.410 3.960 0.020 0.000 0.164 46 G HA3 0.438 4.410 3.960 0.020 0.000 0.164 46 G C -0.161 174.735 174.900 -0.006 0.000 1.326 46 G CA -0.859 44.252 45.100 0.018 0.000 1.020 46 G HN 0.765 nan 8.290 nan 0.000 0.586 47 K N 0.080 120.478 120.400 -0.004 0.000 2.319 47 K HA 0.259 4.591 4.320 0.020 0.000 0.265 47 K C -0.003 176.581 176.600 -0.028 0.000 1.000 47 K CA -0.371 55.906 56.287 -0.016 0.000 0.943 47 K CB 0.982 33.472 32.500 -0.016 0.000 0.950 47 K HN 0.335 nan 8.250 nan 0.000 0.485 48 K N 2.526 122.908 120.400 -0.030 0.000 2.412 48 K HA 0.027 4.359 4.320 0.020 0.000 0.281 48 K C 0.553 177.136 176.600 -0.028 0.000 1.027 48 K CA -0.141 56.126 56.287 -0.033 0.000 0.989 48 K CB 0.231 32.715 32.500 -0.027 0.000 0.935 48 K HN 0.824 nan 8.250 nan 0.000 0.475 49 I N 0.371 120.924 120.570 -0.029 0.000 4.154 49 I HA 0.446 4.628 4.170 0.020 0.000 0.334 49 I C 0.458 176.563 176.117 -0.019 0.000 1.371 49 I CA -0.505 60.779 61.300 -0.026 0.000 1.110 49 I CB 0.857 38.838 38.000 -0.032 0.000 1.085 49 I HN 0.646 nan 8.210 nan 0.000 0.398 50 G N -0.184 108.606 108.800 -0.016 0.000 2.328 50 G HA2 0.413 4.385 3.960 0.020 0.000 0.295 50 G HA3 0.413 4.385 3.960 0.020 0.000 0.295 50 G C -1.704 173.192 174.900 -0.006 0.000 1.413 50 G CA -0.413 44.681 45.100 -0.009 0.000 0.817 50 G HN 0.094 nan 8.290 nan 0.000 0.546 55 G N 1.439 110.274 108.800 0.058 0.000 2.760 55 G HA2 0.255 4.227 3.960 0.020 0.000 0.246 55 G HA3 0.255 4.227 3.960 0.020 0.000 0.246 55 G C -0.791 174.126 174.900 0.028 0.000 1.359 55 G CA -0.242 44.892 45.100 0.057 0.000 0.861 55 G HN 1.594 nan 8.290 nan 0.000 0.541 56 E N -1.123 119.073 120.200 -0.006 0.000 2.221 56 E HA 0.618 4.980 4.350 0.020 0.000 0.268 56 E C -0.615 175.957 176.600 -0.047 0.000 0.933 56 E CA -0.952 55.428 56.400 -0.033 0.000 0.809 56 E CB 2.414 32.070 29.700 -0.073 0.000 1.190 56 E HN 0.528 nan 8.360 nan 0.000 0.406 57 L N 2.316 123.518 121.223 -0.035 0.000 2.296 57 L HA 0.377 4.730 4.340 0.020 0.000 0.286 57 L C -1.005 175.836 176.870 -0.049 0.000 1.023 57 L CA -0.355 54.464 54.840 -0.036 0.000 0.812 57 L CB 0.656 42.706 42.059 -0.015 0.000 1.223 57 L HN 0.374 nan 8.230 nan 0.000 0.421 58 R N 4.024 124.489 120.500 -0.059 0.000 2.664 58 R HA 0.474 4.826 4.340 0.020 0.000 0.286 58 R C -1.079 175.206 176.300 -0.025 0.000 0.967 58 R CA -1.171 54.897 56.100 -0.053 0.000 0.933 58 R CB 1.597 31.850 30.300 -0.078 0.000 1.146 58 R HN 0.578 nan 8.270 nan 0.000 0.468 59 L N 1.145 122.361 121.223 -0.012 0.000 2.455 59 L HA 0.415 4.767 4.340 0.020 0.000 0.272 59 L C 0.277 177.183 176.870 0.060 0.000 1.174 59 L CA 0.741 55.593 54.840 0.019 0.000 0.869 59 L CB 0.742 42.797 42.059 -0.007 0.000 1.130 59 L HN 0.779 nan 8.230 nan 0.000 0.474 60 G N 3.859 112.728 108.800 0.115 0.000 2.730 60 G HA2 0.574 4.546 3.960 0.020 0.000 0.289 60 G HA3 0.574 4.546 3.960 0.020 0.000 0.289 60 G C -1.659 173.365 174.900 0.207 0.000 1.341 60 G CA -0.742 44.436 45.100 0.130 0.000 0.932 60 G HN 0.668 nan 8.290 nan 0.000 0.481 61 K N 0.248 120.723 120.400 0.125 0.000 2.507 61 K HA 0.257 4.589 4.320 0.020 0.000 0.251 61 K C -1.141 175.454 176.600 -0.008 0.000 0.943 61 K CA -0.820 55.459 56.287 -0.013 0.000 0.794 61 K CB 1.537 33.942 32.500 -0.158 0.000 1.188 61 K HN 0.417 nan 8.250 nan 0.000 0.428 62 N N 5.426 124.103 118.700 -0.039 0.000 2.402 62 N HA 0.065 4.817 4.740 0.020 0.000 0.259 62 N C 0.738 176.100 175.510 -0.246 0.000 1.167 62 N CA 0.077 52.989 53.050 -0.230 0.000 0.949 62 N CB 0.415 38.784 38.487 -0.197 0.000 1.212 62 N HN 0.679 nan 8.380 nan 0.000 0.493 63 L N 3.151 124.216 121.223 -0.264 0.000 2.201 63 L HA -0.131 4.221 4.340 0.020 0.000 0.212 63 L C 1.202 178.079 176.870 0.011 0.000 1.105 63 L CA 0.729 55.491 54.840 -0.129 0.000 0.775 63 L CB -0.383 41.615 42.059 -0.101 0.000 0.913 63 L HN 0.509 nan 8.230 nan 0.000 0.440 64 Y N 0.332 120.476 120.300 -0.260 0.000 2.373 64 Y HA -0.118 4.444 4.550 0.021 0.000 0.293 64 Y C 2.662 178.458 175.900 -0.173 0.000 1.129 64 Y CA 1.183 59.156 58.100 -0.211 0.000 1.226 64 Y CB -0.744 37.570 38.460 -0.243 0.000 1.000 64 Y HN 0.313 nan 8.280 nan 0.000 0.549 65 T N -4.942 109.593 114.554 -0.032 0.000 3.043 65 T HA 0.178 4.540 4.350 0.020 0.000 0.272 65 T C 0.431 175.076 174.700 -0.092 0.000 0.990 65 T CA 0.223 62.284 62.100 -0.065 0.000 0.897 65 T CB -0.342 68.478 68.868 -0.079 0.000 1.111 65 T HN 0.083 nan 8.240 nan 0.000 0.529 66 N N 1.699 120.325 118.700 -0.124 0.000 2.740 66 N HA -0.161 4.592 4.740 0.020 0.000 0.248 66 N C -1.148 174.238 175.510 -0.208 0.000 1.062 66 N CA 0.734 53.684 53.050 -0.167 0.000 0.704 66 N CB -1.414 37.006 38.487 -0.111 0.000 0.968 66 N HN 0.826 nan 8.380 nan 0.000 0.547 67 E N 0.197 120.263 120.200 -0.224 0.000 2.234 67 E HA 0.260 4.623 4.350 0.020 0.000 0.266 67 E C -0.736 175.744 176.600 -0.200 0.000 0.877 67 E CA -0.770 55.530 56.400 -0.167 0.000 0.758 67 E CB 0.884 30.532 29.700 -0.086 0.000 1.170 67 E HN 0.171 nan 8.360 nan 0.000 0.415 68 Y N 1.012 121.324 120.300 0.021 0.000 2.336 68 Y HA 0.284 4.846 4.550 0.020 0.000 0.331 68 Y C 0.631 176.565 175.900 0.056 0.000 1.211 68 Y CA -0.349 57.771 58.100 0.033 0.000 1.346 68 Y CB 0.807 39.279 38.460 0.021 0.000 1.271 68 Y HN 0.256 nan 8.280 nan 0.000 0.538 69 V N -0.910 119.147 119.914 0.238 0.000 3.160 69 V HA 0.988 5.120 4.120 0.020 0.000 0.310 69 V C -0.755 175.412 176.094 0.121 0.000 1.181 69 V CA -1.575 60.836 62.300 0.185 0.000 1.047 69 V CB 1.485 33.420 31.823 0.187 0.000 1.068 69 V HN 0.866 nan 8.190 nan 0.000 0.441 70 A N 1.730 124.593 122.820 0.071 0.000 2.305 70 A HA 0.905 5.237 4.320 0.020 0.000 0.322 70 A C -0.539 177.031 177.584 -0.022 0.000 1.187 70 A CA -0.660 51.387 52.037 0.017 0.000 0.825 70 A CB 0.446 19.445 19.000 -0.002 0.000 1.164 70 A HN 0.907 nan 8.150 nan 0.000 0.498 71 I N 2.024 122.572 120.570 -0.037 0.000 2.439 71 I HA 0.294 4.476 4.170 0.020 0.000 0.283 71 I C -0.052 176.023 176.117 -0.071 0.000 1.023 71 I CA -0.398 60.857 61.300 -0.074 0.000 1.100 71 I CB 1.841 39.786 38.000 -0.091 0.000 1.238 71 I HN 0.644 nan 8.210 nan 0.000 0.445 72 K N 7.024 127.392 120.400 -0.054 0.000 2.227 72 K HA 0.604 4.936 4.320 0.020 0.000 0.280 72 K C -1.135 175.426 176.600 -0.066 0.000 1.041 72 K CA -0.414 55.855 56.287 -0.030 0.000 0.905 72 K CB 0.957 33.480 32.500 0.039 0.000 1.068 72 K HN 0.549 nan 8.250 nan 0.000 0.470 73 L N 3.450 124.616 121.223 -0.096 0.000 2.329 73 L HA 0.443 4.795 4.340 0.020 0.000 0.279 73 L C -0.332 176.549 176.870 0.018 0.000 1.014 73 L CA -0.634 54.127 54.840 -0.131 0.000 0.814 73 L CB 1.761 43.555 42.059 -0.441 0.000 1.257 73 L HN 0.689 nan 8.230 nan 0.000 0.424 74 E N 4.439 124.711 120.200 0.120 0.000 2.224 74 E HA 0.414 4.776 4.350 0.020 0.000 0.265 74 E C -2.591 174.155 176.600 0.243 0.000 0.878 74 E CA -2.107 54.395 56.400 0.170 0.000 0.759 74 E CB 2.459 32.236 29.700 0.127 0.000 1.164 74 E HN 0.213 nan 8.360 nan 0.000 0.414 75 P HA -0.024 nan 4.420 nan 0.000 0.262 75 P C 0.469 177.773 177.300 0.007 0.000 1.182 75 P CA 0.489 63.613 63.100 0.039 0.000 0.761 75 P CB 0.464 32.165 31.700 0.003 0.000 0.795 76 M N 2.727 122.296 119.600 -0.051 0.000 2.202 76 M HA -0.212 4.280 4.480 0.020 0.000 0.262 76 M C 1.980 178.269 176.300 -0.018 0.000 1.063 76 M CA 2.129 57.416 55.300 -0.022 0.000 1.097 76 M CB -0.558 32.016 32.600 -0.044 0.000 1.382 76 M HN 0.235 nan 8.290 nan 0.000 0.413 77 K N -0.591 119.784 120.400 -0.041 0.000 2.504 77 K HA 0.082 4.414 4.320 0.020 0.000 0.195 77 K C 0.747 177.344 176.600 -0.005 0.000 1.036 77 K CA 0.694 56.965 56.287 -0.027 0.000 0.984 77 K CB -1.296 31.178 32.500 -0.042 0.000 0.788 77 K HN 0.373 nan 8.250 nan 0.000 0.488 78 S N 1.114 116.820 115.700 0.009 0.000 2.593 78 S HA 0.228 4.710 4.470 0.020 0.000 0.300 78 S C 0.388 175.001 174.600 0.022 0.000 1.267 78 S CA 0.362 58.576 58.200 0.024 0.000 1.065 78 S CB -0.145 63.082 63.200 0.044 0.000 0.807 78 S HN 0.898 nan 8.310 nan 0.000 0.499 79 R N 3.383 123.895 120.500 0.020 0.000 2.234 79 R HA 0.727 5.079 4.340 0.020 0.000 0.324 79 R C 0.893 177.207 176.300 0.023 0.000 1.054 79 R CA 0.072 56.183 56.100 0.018 0.000 0.912 79 R CB -0.699 29.610 30.300 0.013 0.000 1.030 79 R HN 2.343 nan 8.270 nan 0.000 0.455 80 A N 2.830 125.665 122.820 0.024 0.000 2.620 80 A HA -0.033 4.300 4.320 0.020 0.000 0.289 80 A C -2.147 175.461 177.584 0.040 0.000 1.424 80 A CA -0.109 51.945 52.037 0.028 0.000 0.727 80 A CB -1.859 17.155 19.000 0.024 0.000 1.116 80 A HN 0.697 nan 8.150 nan 0.000 0.404 81 P HA 0.350 nan 4.420 nan 0.000 0.268 81 P C 0.704 178.047 177.300 0.072 0.000 1.205 81 P CA 0.232 63.371 63.100 0.065 0.000 0.771 81 P CB 0.527 32.267 31.700 0.068 0.000 0.858 82 Q N 0.762 120.620 119.800 0.095 0.000 2.210 82 Q HA 0.120 4.472 4.340 0.020 0.000 0.252 82 Q C 1.332 177.421 176.000 0.149 0.000 0.811 82 Q CA -0.215 55.653 55.803 0.107 0.000 0.953 82 Q CB -0.084 28.714 28.738 0.101 0.000 1.136 82 Q HN 0.217 nan 8.270 nan 0.000 0.491 83 L N 0.228 121.564 121.223 0.189 0.000 2.056 83 L HA -0.162 4.190 4.340 0.020 0.000 0.207 83 L C 2.267 179.321 176.870 0.307 0.000 1.078 83 L CA 2.022 57.037 54.840 0.290 0.000 0.749 83 L CB -0.538 41.723 42.059 0.337 0.000 0.901 83 L HN 0.174 nan 8.230 nan 0.000 0.433 84 H N -1.174 118.000 119.070 0.174 0.000 2.387 84 H HA -0.054 4.514 4.556 0.020 0.000 0.299 84 H C 2.232 177.493 175.328 -0.112 0.000 1.090 84 H CA 1.504 57.445 56.048 -0.177 0.000 1.332 84 H CB -0.591 29.065 29.762 -0.176 0.000 1.386 84 H HN 0.395 nan 8.280 nan 0.000 0.516 85 L N 0.062 121.258 121.223 -0.046 0.000 2.056 85 L HA -0.106 4.246 4.340 0.020 0.000 0.207 85 L C 2.768 179.579 176.870 -0.098 0.000 1.078 85 L CA 1.747 56.497 54.840 -0.150 0.000 0.749 85 L CB -0.543 41.483 42.059 -0.054 0.000 0.901 85 L HN 0.365 nan 8.230 nan 0.000 0.433 86 E N -0.095 120.206 120.200 0.168 0.000 2.058 86 E HA -0.297 4.065 4.350 0.020 0.000 0.194 86 E C 2.221 179.011 176.600 0.318 0.000 0.997 86 E CA 1.514 58.110 56.400 0.326 0.000 0.801 86 E CB -0.196 29.718 29.700 0.357 0.000 0.746 86 E HN 0.428 nan 8.360 nan 0.000 0.450 87 Y N 0.557 120.940 120.300 0.139 0.000 2.165 87 Y HA -0.299 4.263 4.550 0.021 0.000 0.286 87 Y C 2.535 178.424 175.900 -0.018 0.000 1.155 87 Y CA 3.058 61.213 58.100 0.092 0.000 1.164 87 Y CB -0.720 37.652 38.460 -0.146 0.000 0.978 87 Y HN 0.040 nan 8.280 nan 0.000 0.513 88 R N -0.263 120.127 120.500 -0.183 0.000 2.091 88 R HA -0.162 4.190 4.340 0.020 0.000 0.238 88 R C 2.036 178.168 176.300 -0.280 0.000 1.136 88 R CA 1.972 57.876 56.100 -0.327 0.000 0.959 88 R CB -2.192 27.878 30.300 -0.383 0.000 0.856 88 R HN 0.489 nan 8.270 nan 0.000 0.437 89 F N -0.283 119.597 119.950 -0.117 0.000 2.134 89 F HA -0.013 4.527 4.527 0.021 0.000 0.299 89 F C 2.240 177.862 175.800 -0.298 0.000 1.097 89 F CA 0.736 58.630 58.000 -0.176 0.000 1.264 89 F CB -1.024 37.902 39.000 -0.124 0.000 1.001 89 F HN 0.245 nan 8.300 nan 0.000 0.479 90 Y N 0.396 120.638 120.300 -0.096 0.000 2.165 90 Y HA -0.278 4.284 4.550 0.021 0.000 0.286 90 Y C 2.336 178.087 175.900 -0.248 0.000 1.155 90 Y CA 1.056 59.019 58.100 -0.229 0.000 1.164 90 Y CB -0.183 38.185 38.460 -0.154 0.000 0.978 90 Y HN -0.165 nan 8.280 nan 0.000 0.513 91 K N 0.183 120.476 120.400 -0.179 0.000 2.097 91 K HA -0.209 4.123 4.320 0.020 0.000 0.205 91 K C 1.929 178.457 176.600 -0.120 0.000 1.050 91 K CA 1.253 57.405 56.287 -0.225 0.000 0.938 91 K CB -0.692 31.577 32.500 -0.385 0.000 0.718 91 K HN 0.439 nan 8.250 nan 0.000 0.442 92 Q N 0.449 120.191 119.800 -0.097 0.000 2.124 92 Q HA -0.042 4.311 4.340 0.020 0.000 0.202 92 Q C 1.971 177.945 176.000 -0.044 0.000 0.977 92 Q CA 0.958 56.729 55.803 -0.053 0.000 0.850 92 Q CB 0.012 28.750 28.738 -0.000 0.000 0.901 92 Q HN 0.221 nan 8.270 nan 0.000 0.429 93 L N -0.337 120.852 121.223 -0.056 0.000 2.093 93 L HA 0.005 4.357 4.340 0.020 0.000 0.208 93 L C 1.484 178.423 176.870 0.116 0.000 1.085 93 L CA 0.604 55.445 54.840 0.002 0.000 0.755 93 L CB -0.773 41.237 42.059 -0.081 0.000 0.904 93 L HN 0.535 nan 8.230 nan 0.000 0.435 94 G N -0.375 108.455 108.800 0.050 0.000 2.569 94 G HA2 -0.344 3.629 3.960 0.020 0.000 0.259 94 G HA3 -0.344 3.629 3.960 0.020 0.000 0.259 94 G C -0.040 174.904 174.900 0.073 0.000 1.263 94 G CA -0.048 45.086 45.100 0.057 0.000 0.928 94 G HN 0.250 nan 8.290 nan 0.000 0.572 95 S N 0.691 116.430 115.700 0.065 0.000 2.411 95 S HA 0.643 5.125 4.470 0.020 0.000 0.294 95 S C 0.457 175.048 174.600 -0.015 0.000 1.115 95 S CA 0.824 59.038 58.200 0.023 0.000 1.071 95 S CB 0.054 63.271 63.200 0.027 0.000 0.967 95 S HN 2.027 nan 8.310 nan 0.000 0.488 96 G N 2.763 111.471 108.800 -0.152 0.000 2.696 96 G HA2 0.386 4.358 3.960 0.020 0.000 0.295 96 G HA3 0.386 4.358 3.960 0.020 0.000 0.295 96 G C -1.474 173.206 174.900 -0.367 0.000 1.398 96 G CA -0.747 44.050 45.100 -0.507 0.000 0.920 96 G HN 0.582 nan 8.290 nan 0.000 0.492 97 D N -0.080 120.090 120.400 -0.384 0.000 2.487 97 D HA 0.389 5.042 4.640 0.020 0.000 0.243 97 D C 1.528 177.693 176.300 -0.226 0.000 1.154 97 D CA 1.770 55.629 54.000 -0.234 0.000 0.876 97 D CB 0.606 41.289 40.800 -0.195 0.000 1.161 97 D HN 1.372 nan 8.370 nan 0.000 0.478 98 G N 3.642 112.329 108.800 -0.188 0.000 2.148 98 G HA2 -0.210 3.762 3.960 0.020 0.000 0.254 98 G HA3 -0.210 3.762 3.960 0.020 0.000 0.254 98 G C 0.323 175.243 174.900 0.033 0.000 0.981 98 G CA 0.157 45.122 45.100 -0.224 0.000 0.670 98 G HN 0.515 nan 8.290 nan 0.000 0.528 99 I N 1.398 121.996 120.570 0.047 0.000 2.321 99 I HA 0.312 4.494 4.170 0.020 0.000 0.291 99 I C -1.979 174.245 176.117 0.179 0.000 0.998 99 I CA -2.993 58.395 61.300 0.146 0.000 1.227 99 I CB 0.934 38.962 38.000 0.047 0.000 1.368 99 I HN -0.172 nan 8.210 nan 0.000 0.466 100 P HA 0.061 nan 4.420 nan 0.000 0.264 100 P C -0.453 176.767 177.300 -0.133 0.000 1.193 100 P CA -0.057 63.071 63.100 0.047 0.000 0.763 100 P CB 0.374 32.078 31.700 0.007 0.000 0.810 101 Q N 0.889 120.572 119.800 -0.194 0.000 2.364 101 Q HA 0.273 4.625 4.340 0.020 0.000 0.267 101 Q C -0.393 175.176 176.000 -0.719 0.000 0.999 101 Q CA -0.257 55.332 55.803 -0.358 0.000 0.886 101 Q CB 0.555 29.132 28.738 -0.269 0.000 1.243 101 Q HN 0.227 nan 8.270 nan 0.000 0.415 102 V N 3.132 122.687 119.914 -0.598 0.000 2.459 102 V HA 0.139 4.271 4.120 0.020 0.000 0.295 102 V C -0.688 175.187 176.094 -0.366 0.000 1.029 102 V CA -0.372 61.609 62.300 -0.531 0.000 0.874 102 V CB 0.933 32.588 31.823 -0.281 0.000 0.985 102 V HN 0.771 nan 8.190 nan 0.000 0.438 103 Y N 3.030 123.351 120.300 0.035 0.000 2.535 103 Y HA 0.429 4.991 4.550 0.021 0.000 0.264 103 Y C 0.148 176.173 175.900 0.208 0.000 1.087 103 Y CA -0.598 57.562 58.100 0.101 0.000 1.285 103 Y CB 0.417 38.897 38.460 0.034 0.000 1.200 103 Y HN 0.565 nan 8.280 nan 0.000 0.514 104 Y N -0.901 119.438 120.300 0.066 0.000 2.573 104 Y HA 0.417 4.979 4.550 0.020 0.000 0.328 104 Y C -2.217 173.665 175.900 -0.030 0.000 1.170 104 Y CA -2.230 55.888 58.100 0.031 0.000 1.078 104 Y CB 1.552 39.956 38.460 -0.094 0.000 1.341 104 Y HN -0.174 nan 8.280 nan 0.000 0.459 105 F N 3.699 123.352 119.950 -0.496 0.000 2.539 105 F HA 0.836 5.375 4.527 0.020 0.000 0.318 105 F C -0.339 175.221 175.800 -0.401 0.000 1.135 105 F CA 0.024 57.712 58.000 -0.520 0.000 0.915 105 F CB 1.771 40.056 39.000 -1.192 0.000 1.176 105 F HN 0.659 nan 8.300 nan 0.000 0.440 106 G N 4.800 113.287 108.800 -0.522 0.000 2.441 106 G HA2 0.424 4.396 3.960 0.020 0.000 0.294 106 G HA3 0.424 4.396 3.960 0.020 0.000 0.294 106 G C -3.469 171.303 174.900 -0.215 0.000 1.393 106 G CA -1.032 43.944 45.100 -0.207 0.000 0.796 106 G HN 0.338 nan 8.290 nan 0.000 0.494 107 P HA 0.446 nan 4.420 nan 0.000 0.275 107 P C -0.647 176.654 177.300 0.001 0.000 1.228 107 P CA -0.249 62.830 63.100 -0.035 0.000 0.786 107 P CB 1.706 33.410 31.700 0.006 0.000 0.927 108 C N 3.044 122.361 119.300 0.028 0.000 3.027 108 C HA 0.594 5.066 4.460 0.020 0.000 0.350 108 C C 1.115 176.190 174.990 0.143 0.000 1.042 108 C CA 0.989 60.046 59.018 0.065 0.000 1.350 108 C CB -0.818 26.945 27.740 0.038 0.000 1.809 108 C HN 0.988 nan 8.230 nan 0.000 0.513 109 G N 5.219 114.070 108.800 0.085 0.000 2.660 109 G HA2 -0.339 3.633 3.960 0.020 0.000 0.321 109 G HA3 -0.339 3.633 3.960 0.020 0.000 0.321 109 G C 0.899 175.792 174.900 -0.011 0.000 1.246 109 G CA 1.405 46.541 45.100 0.059 0.000 1.000 109 G HN 1.995 nan 8.290 nan 0.000 0.550 110 K N -0.153 120.164 120.400 -0.140 0.000 2.476 110 K HA 0.515 4.848 4.320 0.020 0.000 0.196 110 K C 0.279 176.623 176.600 -0.427 0.000 1.025 110 K CA 0.843 56.944 56.287 -0.310 0.000 1.138 110 K CB -0.503 31.743 32.500 -0.422 0.000 0.860 110 K HN 0.803 nan 8.250 nan 0.000 0.515 111 Y N 0.349 120.630 120.300 -0.032 0.000 2.509 111 Y HA 0.456 5.018 4.550 0.020 0.000 0.341 111 Y C 0.084 175.934 175.900 -0.082 0.000 1.038 111 Y CA -1.635 56.438 58.100 -0.046 0.000 1.089 111 Y CB 1.518 39.947 38.460 -0.051 0.000 1.241 111 Y HN 0.069 nan 8.280 nan 0.000 0.468 112 N N 0.761 119.503 118.700 0.070 0.000 2.499 112 N HA 0.667 5.420 4.740 0.020 0.000 0.281 112 N C -1.182 174.206 175.510 -0.203 0.000 1.098 112 N CA -0.509 52.462 53.050 -0.132 0.000 0.979 112 N CB 1.053 39.476 38.487 -0.107 0.000 1.121 112 N HN 0.690 nan 8.380 nan 0.000 0.466 113 A N 1.996 124.558 122.820 -0.431 0.000 2.371 113 A HA 0.621 4.954 4.320 0.020 0.000 0.311 113 A C -0.935 176.369 177.584 -0.466 0.000 1.068 113 A CA -0.597 51.247 52.037 -0.322 0.000 0.744 113 A CB 0.998 19.881 19.000 -0.194 0.000 1.239 113 A HN 0.698 nan 8.150 nan 0.000 0.435 114 M N 3.361 122.830 119.600 -0.217 0.000 2.253 114 M HA 0.571 5.064 4.480 0.020 0.000 0.314 114 M C -1.794 174.456 176.300 -0.083 0.000 1.019 114 M CA -0.552 54.706 55.300 -0.069 0.000 0.932 114 M CB 1.494 34.197 32.600 0.172 0.000 1.606 114 M HN 0.397 nan 8.290 nan 0.000 0.430 115 V N 6.425 126.270 119.914 -0.115 0.000 2.370 115 V HA 0.574 4.706 4.120 0.020 0.000 0.283 115 V C -0.671 175.331 176.094 -0.153 0.000 1.023 115 V CA -0.561 61.609 62.300 -0.216 0.000 0.857 115 V CB 1.172 32.625 31.823 -0.617 0.000 0.985 115 V HN 0.784 nan 8.190 nan 0.000 0.443 116 L N 2.287 123.429 121.223 -0.134 0.000 2.341 116 L HA 0.563 4.915 4.340 0.020 0.000 0.254 116 L C 0.012 176.831 176.870 -0.085 0.000 1.040 116 L CA -0.811 53.856 54.840 -0.289 0.000 0.837 116 L CB 1.226 43.102 42.059 -0.306 0.000 1.425 116 L HN 0.573 nan 8.230 nan 0.000 0.414 117 E N 0.846 120.925 120.200 -0.202 0.000 2.465 117 E HA 0.134 4.497 4.350 0.020 0.000 0.260 117 E C -0.950 175.657 176.600 0.012 0.000 0.980 117 E CA -0.362 56.067 56.400 0.049 0.000 0.927 117 E CB 0.712 30.392 29.700 -0.032 0.000 0.934 117 E HN 0.467 nan 8.360 nan 0.000 0.459 118 L N 6.061 127.323 121.223 0.066 0.000 2.331 118 L HA 0.309 4.661 4.340 0.020 0.000 0.278 118 L C -1.051 175.797 176.870 -0.036 0.000 1.106 118 L CA 0.290 55.144 54.840 0.023 0.000 0.824 118 L CB 0.524 42.623 42.059 0.067 0.000 1.142 118 L HN 0.543 nan 8.230 nan 0.000 0.443 119 L N 3.710 124.888 121.223 -0.074 0.000 2.256 119 L HA 0.761 5.113 4.340 0.020 0.000 0.261 119 L C 0.792 177.612 176.870 -0.083 0.000 1.022 119 L CA -0.749 54.010 54.840 -0.135 0.000 0.828 119 L CB 1.565 43.498 42.059 -0.210 0.000 1.374 119 L HN 0.709 nan 8.230 nan 0.000 0.436 120 G N -0.428 108.322 108.800 -0.083 0.000 2.574 120 G HA2 0.491 4.464 3.960 0.020 0.000 0.248 120 G HA3 0.491 4.464 3.960 0.020 0.000 0.248 120 G C -2.612 172.243 174.900 -0.075 0.000 1.422 120 G CA -0.944 44.117 45.100 -0.065 0.000 1.051 120 G HN 0.348 nan 8.290 nan 0.000 0.560 121 P HA 0.141 nan 4.420 nan 0.000 0.270 121 P C 0.233 177.458 177.300 -0.126 0.000 1.223 121 P CA -0.123 62.911 63.100 -0.110 0.000 0.785 121 P CB 0.992 32.603 31.700 -0.147 0.000 0.923 122 S N 1.141 116.796 115.700 -0.076 0.000 2.645 122 S HA 0.197 4.679 4.470 0.020 0.000 0.266 122 S C 1.563 176.123 174.600 -0.067 0.000 1.258 122 S CA -0.681 57.498 58.200 -0.035 0.000 0.990 122 S CB 0.011 63.224 63.200 0.022 0.000 0.967 122 S HN 0.347 nan 8.310 nan 0.000 0.556 123 L N 0.177 121.414 121.223 0.023 0.000 2.127 123 L HA -0.099 4.253 4.340 0.020 0.000 0.211 123 L C 2.878 179.878 176.870 0.216 0.000 1.089 123 L CA 1.837 56.715 54.840 0.064 0.000 0.757 123 L CB -0.700 41.506 42.059 0.245 0.000 0.899 123 L HN 0.828 nan 8.230 nan 0.000 0.434 124 E N 0.622 120.965 120.200 0.238 0.000 2.051 124 E HA -0.221 4.142 4.350 0.020 0.000 0.192 124 E C 1.726 178.462 176.600 0.228 0.000 0.991 124 E CA 1.553 58.131 56.400 0.296 0.000 0.799 124 E CB -0.038 29.804 29.700 0.236 0.000 0.748 124 E HN 0.339 nan 8.360 nan 0.000 0.449 125 D N 0.112 120.578 120.400 0.109 0.000 2.116 125 D HA -0.182 4.470 4.640 0.020 0.000 0.193 125 D C 2.081 178.405 176.300 0.041 0.000 0.998 125 D CA 1.243 55.273 54.000 0.050 0.000 0.836 125 D CB -0.296 40.495 40.800 -0.015 0.000 0.951 125 D HN 0.277 nan 8.370 nan 0.000 0.449 126 L N -0.373 120.840 121.223 -0.016 0.000 2.141 126 L HA -0.108 4.245 4.340 0.020 0.000 0.209 126 L C 2.349 179.402 176.870 0.305 0.000 1.094 126 L CA 0.348 55.174 54.840 -0.024 0.000 0.763 126 L CB -0.319 41.408 42.059 -0.553 0.000 0.908 126 L HN -0.070 nan 8.230 nan 0.000 0.437 127 F N 1.427 121.438 119.950 0.102 0.000 2.102 127 F HA -0.244 4.295 4.527 0.020 0.000 0.298 127 F C 2.229 177.972 175.800 -0.095 0.000 1.105 127 F CA 1.616 59.482 58.000 -0.225 0.000 1.239 127 F CB -0.312 38.532 39.000 -0.260 0.000 0.991 127 F HN 0.118 nan 8.300 nan 0.000 0.474 128 D N 0.170 120.592 120.400 0.037 0.000 2.123 128 D HA -0.187 4.466 4.640 0.020 0.000 0.196 128 D C 2.307 178.581 176.300 -0.044 0.000 0.992 128 D CA 1.239 55.209 54.000 -0.051 0.000 0.833 128 D CB -0.667 40.150 40.800 0.028 0.000 0.954 128 D HN 0.292 nan 8.370 nan 0.000 0.455 129 L N 0.315 121.554 121.223 0.027 0.000 2.187 129 L HA -0.121 4.231 4.340 0.020 0.000 0.213 129 L C 1.520 178.429 176.870 0.065 0.000 1.100 129 L CA 1.330 56.201 54.840 0.052 0.000 0.765 129 L CB -0.038 42.072 42.059 0.084 0.000 0.904 129 L HN 0.038 nan 8.230 nan 0.000 0.437 130 C N 0.623 119.971 119.300 0.080 0.000 2.589 130 C HA 0.258 4.730 4.460 0.020 0.000 0.307 130 C C 0.424 175.360 174.990 -0.089 0.000 1.328 130 C CA -0.645 58.424 59.018 0.085 0.000 1.742 130 C CB -1.775 26.157 27.740 0.320 0.000 2.037 130 C HN 0.588 nan 8.230 nan 0.000 0.592 131 D N 1.295 121.601 120.400 -0.157 0.000 2.870 131 D HA -0.190 4.463 4.640 0.020 0.000 0.228 131 D C 0.548 176.608 176.300 -0.400 0.000 1.147 131 D CA 0.810 54.683 54.000 -0.211 0.000 0.757 131 D CB -1.078 39.651 40.800 -0.119 0.000 1.091 131 D HN 0.685 nan 8.370 nan 0.000 0.429 132 R N -2.020 118.018 120.500 -0.771 0.000 3.531 132 R HA -0.206 4.146 4.340 0.020 0.000 0.280 132 R C -0.007 175.572 176.300 -1.202 0.000 1.130 132 R CA 1.486 56.644 56.100 -1.570 0.000 0.757 132 R CB -2.704 27.054 30.300 -0.903 0.000 1.218 132 R HN 0.540 nan 8.270 nan 0.000 0.454 133 T N -3.378 110.742 114.554 -0.724 0.000 2.923 133 T HA 0.723 5.086 4.350 0.020 0.000 0.311 133 T C -0.694 174.041 174.700 0.058 0.000 1.183 133 T CA -0.912 61.097 62.100 -0.152 0.000 1.020 133 T CB 1.780 70.630 68.868 -0.031 0.000 1.165 133 T HN 0.044 nan 8.240 nan 0.000 0.482 134 F N 1.976 122.083 119.950 0.261 0.000 2.492 134 F HA 0.676 5.215 4.527 0.020 0.000 0.327 134 F C 1.240 177.065 175.800 0.042 0.000 1.079 134 F CA -1.380 56.690 58.000 0.117 0.000 0.967 134 F CB 1.979 41.013 39.000 0.057 0.000 1.169 134 F HN 0.927 nan 8.300 nan 0.000 0.472 135 S N 2.197 118.004 115.700 0.180 0.000 2.576 135 S HA 0.074 4.556 4.470 0.020 0.000 0.272 135 S C 1.157 175.759 174.600 0.003 0.000 1.352 135 S CA -0.620 57.608 58.200 0.046 0.000 1.021 135 S CB 0.545 63.700 63.200 -0.074 0.000 0.887 135 S HN 0.675 nan 8.310 nan 0.000 0.542 136 L N 1.543 122.781 121.223 0.025 0.000 2.042 136 L HA -0.089 4.264 4.340 0.020 0.000 0.210 136 L C 2.550 179.335 176.870 -0.141 0.000 1.076 136 L CA 2.234 57.091 54.840 0.029 0.000 0.749 136 L CB -1.098 41.100 42.059 0.233 0.000 0.893 136 L HN 0.991 nan 8.230 nan 0.000 0.432 137 K N -1.571 118.561 120.400 -0.447 0.000 2.032 137 K HA -0.184 4.148 4.320 0.020 0.000 0.209 137 K C 1.924 178.274 176.600 -0.417 0.000 1.048 137 K CA 1.989 57.839 56.287 -0.728 0.000 0.927 137 K CB -0.264 31.477 32.500 -1.265 0.000 0.712 137 K HN 0.386 nan 8.250 nan 0.000 0.441 138 T N 0.699 115.021 114.554 -0.386 0.000 2.746 138 T HA -0.107 4.255 4.350 0.020 0.000 0.267 138 T C 1.823 176.343 174.700 -0.300 0.000 1.039 138 T CA 1.464 63.337 62.100 -0.380 0.000 1.142 138 T CB -0.101 68.481 68.868 -0.478 0.000 0.866 138 T HN 0.027 nan 8.240 nan 0.000 0.444 139 V N 1.436 121.224 119.914 -0.209 0.000 2.407 139 V HA -0.098 4.034 4.120 0.020 0.000 0.248 139 V C 2.437 178.297 176.094 -0.389 0.000 1.055 139 V CA 1.408 63.598 62.300 -0.183 0.000 1.049 139 V CB -0.628 31.145 31.823 -0.084 0.000 0.662 139 V HN 0.443 nan 8.190 nan 0.000 0.455 140 L N -1.269 119.739 121.223 -0.357 0.000 2.056 140 L HA -0.171 4.181 4.340 0.020 0.000 0.207 140 L C 2.548 179.160 176.870 -0.430 0.000 1.078 140 L CA 1.539 56.135 54.840 -0.406 0.000 0.749 140 L CB -0.460 41.560 42.059 -0.066 0.000 0.901 140 L HN 0.300 nan 8.230 nan 0.000 0.433 141 M N -0.441 118.856 119.600 -0.505 0.000 2.117 141 M HA -0.230 4.262 4.480 0.020 0.000 0.262 141 M C 2.323 178.508 176.300 -0.192 0.000 1.065 141 M CA 1.882 56.758 55.300 -0.707 0.000 1.114 141 M CB -0.417 31.550 32.600 -1.056 0.000 1.361 141 M HN 0.208 nan 8.290 nan 0.000 0.408 142 I N 0.150 120.641 120.570 -0.132 0.000 2.142 142 I HA -0.276 3.906 4.170 0.020 0.000 0.240 142 I C 2.746 178.774 176.117 -0.148 0.000 1.078 142 I CA 1.403 62.675 61.300 -0.046 0.000 1.343 142 I CB -0.598 37.381 38.000 -0.035 0.000 1.046 142 I HN 0.256 nan 8.210 nan 0.000 0.405 143 A N 1.013 123.550 122.820 -0.472 0.000 1.877 143 A HA -0.173 4.159 4.320 0.020 0.000 0.216 143 A C 2.289 179.781 177.584 -0.154 0.000 1.186 143 A CA 1.522 53.113 52.037 -0.744 0.000 0.620 143 A CB -0.893 17.134 19.000 -1.622 0.000 0.822 143 A HN 0.365 nan 8.150 nan 0.000 0.443 144 I N -0.442 120.074 120.570 -0.090 0.000 2.151 144 I HA -0.369 3.813 4.170 0.020 0.000 0.243 144 I C 2.842 178.998 176.117 0.065 0.000 1.080 144 I CA 1.878 63.211 61.300 0.054 0.000 1.339 144 I CB -0.438 37.598 38.000 0.059 0.000 1.039 144 I HN 0.439 nan 8.210 nan 0.000 0.409 145 Q N 0.168 120.013 119.800 0.074 0.000 2.124 145 Q HA -0.150 4.203 4.340 0.020 0.000 0.202 145 Q C 2.343 178.374 176.000 0.052 0.000 0.977 145 Q CA 1.310 57.156 55.803 0.073 0.000 0.850 145 Q CB -0.062 28.756 28.738 0.133 0.000 0.901 145 Q HN 0.548 nan 8.270 nan 0.000 0.429 146 L N -0.068 121.185 121.223 0.050 0.000 2.240 146 L HA -0.078 4.274 4.340 0.020 0.000 0.211 146 L C 2.126 179.065 176.870 0.114 0.000 1.106 146 L CA 0.375 55.233 54.840 0.030 0.000 0.793 146 L CB -0.199 41.812 42.059 -0.080 0.000 0.927 146 L HN 0.243 nan 8.230 nan 0.000 0.446 147 I N -0.570 120.121 120.570 0.201 0.000 2.208 147 I HA -0.291 3.892 4.170 0.020 0.000 0.245 147 I C 2.595 178.796 176.117 0.140 0.000 1.097 147 I CA 1.217 62.669 61.300 0.254 0.000 1.363 147 I CB -0.215 37.974 38.000 0.315 0.000 1.051 147 I HN 0.152 nan 8.210 nan 0.000 0.413 148 S N 0.156 115.904 115.700 0.080 0.000 2.368 148 S HA -0.200 4.282 4.470 0.020 0.000 0.225 148 S C 2.052 176.656 174.600 0.006 0.000 1.030 148 S CA 1.209 59.420 58.200 0.018 0.000 0.999 148 S CB -0.269 62.936 63.200 0.009 0.000 0.844 148 S HN 0.263 nan 8.310 nan 0.000 0.459 149 R N 1.093 121.607 120.500 0.023 0.000 2.083 149 R HA 0.035 4.387 4.340 0.020 0.000 0.237 149 R C 2.203 178.518 176.300 0.025 0.000 1.137 149 R CA 1.527 57.650 56.100 0.040 0.000 0.951 149 R CB -0.608 29.721 30.300 0.050 0.000 0.851 149 R HN 0.286 nan 8.270 nan 0.000 0.434 150 M N 0.545 120.117 119.600 -0.047 0.000 2.175 150 M HA -0.072 4.421 4.480 0.020 0.000 0.264 150 M C 1.904 177.930 176.300 -0.456 0.000 1.063 150 M CA 1.711 56.877 55.300 -0.222 0.000 1.119 150 M CB -0.357 32.163 32.600 -0.134 0.000 1.377 150 M HN 0.284 nan 8.290 nan 0.000 0.415 151 E N -1.480 118.488 120.200 -0.386 0.000 2.085 151 E HA -0.283 4.080 4.350 0.020 0.000 0.194 151 E C 2.019 178.435 176.600 -0.307 0.000 0.994 151 E CA 1.560 57.539 56.400 -0.701 0.000 0.801 151 E CB -0.360 28.827 29.700 -0.855 0.000 0.743 151 E HN 0.628 nan 8.360 nan 0.000 0.453 152 Y N 0.688 120.859 120.300 -0.214 0.000 2.114 152 Y HA -0.259 4.303 4.550 0.020 0.000 0.284 152 Y C 2.152 178.028 175.900 -0.039 0.000 1.143 152 Y CA 1.804 59.844 58.100 -0.100 0.000 1.135 152 Y CB -0.418 38.003 38.460 -0.064 0.000 0.980 152 Y HN -0.096 nan 8.280 nan 0.000 0.499 153 V N 0.485 120.433 119.914 0.057 0.000 2.252 153 V HA -0.416 3.716 4.120 0.020 0.000 0.249 153 V C 2.159 178.332 176.094 0.132 0.000 1.056 153 V CA 2.586 64.940 62.300 0.090 0.000 1.022 153 V CB -0.995 30.944 31.823 0.194 0.000 0.641 153 V HN 0.576 nan 8.190 nan 0.000 0.445 154 H N 0.144 119.243 119.070 0.049 0.000 2.421 154 H HA -0.126 4.442 4.556 0.020 0.000 0.298 154 H C 2.452 177.860 175.328 0.134 0.000 1.087 154 H CA 1.237 57.369 56.048 0.141 0.000 1.330 154 H CB 0.010 29.824 29.762 0.086 0.000 1.388 154 H HN 0.604 nan 8.280 nan 0.000 0.526 155 S N 0.550 116.273 115.700 0.039 0.000 2.481 155 S HA -0.047 4.435 4.470 0.020 0.000 0.231 155 S C 1.538 176.063 174.600 -0.125 0.000 0.996 155 S CA 0.602 58.764 58.200 -0.065 0.000 0.942 155 S CB 0.149 63.231 63.200 -0.195 0.000 0.768 155 S HN 0.156 nan 8.310 nan 0.000 0.520 156 K N 1.518 121.823 120.400 -0.159 0.000 2.446 156 K HA 0.262 4.594 4.320 0.020 0.000 0.203 156 K C -0.118 176.441 176.600 -0.069 0.000 1.027 156 K CA -0.094 56.103 56.287 -0.150 0.000 1.166 156 K CB -0.452 31.921 32.500 -0.212 0.000 0.869 156 K HN 0.358 nan 8.250 nan 0.000 0.504 157 N N 0.261 118.935 118.700 -0.043 0.000 2.782 157 N HA -0.183 4.570 4.740 0.020 0.000 0.251 157 N C -0.772 174.672 175.510 -0.111 0.000 1.101 157 N CA 0.689 53.570 53.050 -0.282 0.000 0.764 157 N CB -1.663 36.624 38.487 -0.333 0.000 1.122 157 N HN 0.246 nan 8.380 nan 0.000 0.561 158 L N 0.785 122.140 121.223 0.220 0.000 2.334 158 L HA 0.653 5.005 4.340 0.020 0.000 0.273 158 L C 0.890 177.995 176.870 0.392 0.000 1.013 158 L CA -1.157 53.831 54.840 0.246 0.000 0.816 158 L CB 1.604 43.727 42.059 0.107 0.000 1.278 158 L HN 0.079 nan 8.230 nan 0.000 0.431 159 I N -1.782 118.930 120.570 0.237 0.000 2.607 159 I HA 0.302 4.484 4.170 0.020 0.000 0.305 159 I C 0.018 176.221 176.117 0.142 0.000 0.995 159 I CA -0.604 60.784 61.300 0.147 0.000 1.148 159 I CB 1.562 39.528 38.000 -0.057 0.000 1.323 159 I HN 0.565 nan 8.210 nan 0.000 0.461 160 Y N 3.975 124.304 120.300 0.048 0.000 2.239 160 Y HA 0.207 4.769 4.550 0.020 0.000 0.293 160 Y C 1.424 177.247 175.900 -0.129 0.000 1.126 160 Y CA 0.939 59.004 58.100 -0.059 0.000 1.128 160 Y CB 0.206 38.643 38.460 -0.038 0.000 1.066 160 Y HN 0.734 nan 8.280 nan 0.000 0.516 161 R N -0.114 120.287 120.500 -0.165 0.000 3.989 161 R HA -0.225 4.127 4.340 0.020 0.000 0.377 161 R C -0.678 175.399 176.300 -0.372 0.000 1.158 161 R CA 1.053 57.018 56.100 -0.225 0.000 1.035 161 R CB -2.227 27.959 30.300 -0.190 0.000 1.557 161 R HN 0.372 nan 8.270 nan 0.000 0.551 162 D N 0.269 120.261 120.400 -0.681 0.000 2.940 162 D HA 0.166 4.818 4.640 0.020 0.000 0.366 162 D C -0.588 175.563 176.300 -0.248 0.000 1.446 162 D CA -0.198 53.470 54.000 -0.553 0.000 0.780 162 D CB 0.793 41.144 40.800 -0.748 0.000 1.206 162 D HN -0.012 nan 8.370 nan 0.000 0.454 163 V N 2.450 122.394 119.914 0.051 0.000 2.529 163 V HA 0.228 4.360 4.120 0.020 0.000 0.292 163 V C 0.370 176.476 176.094 0.019 0.000 1.028 163 V CA 0.604 63.035 62.300 0.218 0.000 1.074 163 V CB 0.347 32.309 31.823 0.233 0.000 0.958 163 V HN 0.333 nan 8.190 nan 0.000 0.481 164 K N 4.175 124.535 120.400 -0.067 0.000 2.610 164 K HA 0.435 4.767 4.320 0.020 0.000 0.278 164 K C -2.932 173.588 176.600 -0.133 0.000 0.964 164 K CA -1.547 54.550 56.287 -0.316 0.000 0.859 164 K CB 1.439 33.888 32.500 -0.086 0.000 1.434 164 K HN 0.103 nan 8.250 nan 0.000 0.410 165 P HA -0.145 nan 4.420 nan 0.000 0.219 165 P C 0.260 177.661 177.300 0.168 0.000 1.146 165 P CA 1.209 64.418 63.100 0.182 0.000 0.808 165 P CB 0.154 31.989 31.700 0.225 0.000 0.779 166 E N -0.951 119.281 120.200 0.053 0.000 2.338 166 E HA -0.091 4.272 4.350 0.020 0.000 0.197 166 E C 1.143 177.715 176.600 -0.045 0.000 1.007 166 E CA 0.685 57.101 56.400 0.026 0.000 0.849 166 E CB -0.707 29.006 29.700 0.021 0.000 0.774 166 E HN 0.224 nan 8.360 nan 0.000 0.506 167 N N -0.581 118.014 118.700 -0.175 0.000 2.230 167 N HA 0.103 4.856 4.740 0.020 0.000 0.202 167 N C -0.973 174.184 175.510 -0.589 0.000 1.119 167 N CA 0.114 52.945 53.050 -0.365 0.000 0.851 167 N CB 0.423 38.646 38.487 -0.441 0.000 0.990 167 N HN 0.044 nan 8.380 nan 0.000 0.497 168 F N 0.654 120.632 119.950 0.046 0.000 2.460 168 F HA 0.444 4.984 4.527 0.021 0.000 0.341 168 F C -0.445 175.379 175.800 0.038 0.000 1.130 168 F CA -1.011 57.022 58.000 0.055 0.000 0.962 168 F CB 1.280 40.324 39.000 0.072 0.000 1.171 168 F HN -0.311 nan 8.300 nan 0.000 0.436 169 L N 4.646 125.993 121.223 0.206 0.000 2.365 169 L HA 0.562 4.915 4.340 0.020 0.000 0.273 169 L C 0.163 177.131 176.870 0.164 0.000 1.000 169 L CA -0.932 53.966 54.840 0.098 0.000 0.819 169 L CB 1.698 43.779 42.059 0.036 0.000 1.284 169 L HN 0.495 nan 8.230 nan 0.000 0.418 170 I N -0.794 119.798 120.570 0.036 0.000 3.138 170 I HA 0.619 4.801 4.170 0.020 0.000 0.288 170 I C 0.937 177.115 176.117 0.102 0.000 1.148 170 I CA -0.272 61.095 61.300 0.112 0.000 1.315 170 I CB 0.361 38.350 38.000 -0.018 0.000 1.426 170 I HN 0.593 nan 8.210 nan 0.000 0.615 171 G N 1.766 110.674 108.800 0.181 0.000 2.651 171 G HA2 0.305 4.278 3.960 0.020 0.000 0.260 171 G HA3 0.305 4.278 3.960 0.020 0.000 0.260 171 G C -0.268 174.642 174.900 0.017 0.000 1.216 171 G CA -0.956 44.176 45.100 0.053 0.000 0.913 171 G HN 0.723 nan 8.290 nan 0.000 0.535 172 R N 0.904 121.403 120.500 -0.002 0.000 2.484 172 R HA 0.097 4.449 4.340 0.020 0.000 0.293 172 R C -2.238 174.079 176.300 0.029 0.000 1.023 172 R CA -0.825 55.278 56.100 0.004 0.000 1.037 172 R CB 0.258 30.565 30.300 0.011 0.000 0.951 172 R HN 0.248 nan 8.270 nan 0.000 0.418 173 P HA -0.103 nan 4.420 nan 0.000 0.258 173 P C 0.656 177.981 177.300 0.041 0.000 1.172 173 P CA 1.204 64.329 63.100 0.042 0.000 0.762 173 P CB 0.694 32.411 31.700 0.029 0.000 0.764 174 G N 2.422 111.253 108.800 0.052 0.000 2.313 174 G HA2 -0.200 3.773 3.960 0.020 0.000 0.215 174 G HA3 -0.200 3.773 3.960 0.020 0.000 0.215 174 G C 0.486 175.413 174.900 0.045 0.000 1.023 174 G CA -0.407 44.720 45.100 0.045 0.000 0.626 174 G HN 0.496 nan 8.290 nan 0.000 0.503 175 N N 0.652 119.381 118.700 0.048 0.000 2.405 175 N HA 0.556 5.308 4.740 0.020 0.000 0.269 175 N C 1.433 176.970 175.510 0.046 0.000 1.249 175 N CA 0.669 53.747 53.050 0.048 0.000 0.974 175 N CB 0.504 39.023 38.487 0.053 0.000 1.204 175 N HN 0.579 nan 8.380 nan 0.000 0.565 176 K N -0.871 119.553 120.400 0.040 0.000 2.504 176 K HA -0.036 4.297 4.320 0.020 0.000 0.195 176 K C 1.313 177.927 176.600 0.024 0.000 1.036 176 K CA 1.545 57.847 56.287 0.025 0.000 0.984 176 K CB -1.129 31.384 32.500 0.022 0.000 0.788 176 K HN 0.764 nan 8.250 nan 0.000 0.488 177 T N -3.501 111.090 114.554 0.062 0.000 3.132 177 T HA 0.114 4.476 4.350 0.020 0.000 0.274 177 T C 1.470 176.262 174.700 0.154 0.000 1.011 177 T CA 0.167 62.330 62.100 0.104 0.000 0.899 177 T CB 0.466 69.451 68.868 0.196 0.000 1.089 177 T HN 0.406 nan 8.240 nan 0.000 0.543 178 Q N 1.461 121.328 119.800 0.111 0.000 2.234 178 Q HA -0.206 4.146 4.340 0.020 0.000 0.206 178 Q C 2.297 178.417 176.000 0.201 0.000 0.980 178 Q CA 1.602 57.491 55.803 0.143 0.000 0.869 178 Q CB -0.017 28.796 28.738 0.126 0.000 0.912 178 Q HN 0.772 nan 8.270 nan 0.000 0.436 179 Q N -0.332 119.544 119.800 0.126 0.000 2.378 179 Q HA 0.017 4.370 4.340 0.020 0.000 0.205 179 Q C 0.385 176.528 176.000 0.239 0.000 0.954 179 Q CA 0.347 56.250 55.803 0.166 0.000 0.901 179 Q CB -0.102 28.430 28.738 -0.343 0.000 0.981 179 Q HN 0.130 nan 8.270 nan 0.000 0.483 180 V N 3.359 123.344 119.914 0.119 0.000 2.530 180 V HA 0.125 4.257 4.120 0.020 0.000 0.282 180 V C 0.379 176.511 176.094 0.063 0.000 1.048 180 V CA -0.572 61.752 62.300 0.040 0.000 0.997 180 V CB 1.094 32.804 31.823 -0.189 0.000 0.987 180 V HN 0.204 nan 8.190 nan 0.000 0.477 181 I N 5.179 125.807 120.570 0.096 0.000 2.322 181 I HA 0.305 4.488 4.170 0.020 0.000 0.292 181 I C 0.254 176.400 176.117 0.049 0.000 1.060 181 I CA -0.134 61.246 61.300 0.133 0.000 1.309 181 I CB -0.019 38.068 38.000 0.144 0.000 1.415 181 I HN 0.630 nan 8.210 nan 0.000 0.492 182 H N 5.565 124.733 119.070 0.163 0.000 2.482 182 H HA 0.530 5.098 4.556 0.021 0.000 0.344 182 H C -0.067 175.401 175.328 0.235 0.000 1.151 182 H CA -0.520 55.627 56.048 0.166 0.000 1.300 182 H CB 2.027 31.862 29.762 0.121 0.000 1.494 182 H HN 0.560 nan 8.280 nan 0.000 0.542 183 I N 3.665 124.428 120.570 0.323 0.000 2.377 183 I HA 0.376 4.558 4.170 0.020 0.000 0.293 183 I C -0.718 175.509 176.117 0.184 0.000 0.987 183 I CA -0.691 60.696 61.300 0.145 0.000 1.185 183 I CB 0.405 38.444 38.000 0.064 0.000 1.341 183 I HN 0.633 nan 8.210 nan 0.000 0.455 184 I N 3.835 124.401 120.570 -0.006 0.000 3.206 184 I HA 0.621 4.803 4.170 0.020 0.000 0.313 184 I C -0.981 175.113 176.117 -0.038 0.000 1.103 184 I CA -0.659 60.735 61.300 0.157 0.000 0.985 184 I CB 1.857 39.941 38.000 0.140 0.000 1.240 184 I HN 0.621 nan 8.210 nan 0.000 0.464 185 D N 1.750 122.222 120.400 0.120 0.000 4.161 185 D HA -0.195 4.457 4.640 0.020 0.000 0.246 185 D C -0.844 175.313 176.300 -0.238 0.000 1.064 185 D CA 0.648 54.651 54.000 0.004 0.000 1.187 185 D CB -0.628 40.135 40.800 -0.062 0.000 0.871 185 D HN 0.597 nan 8.370 nan 0.000 0.413 186 F N 0.896 120.790 119.950 -0.093 0.000 2.668 186 F HA 0.412 4.951 4.527 0.021 0.000 0.297 186 F C 2.068 177.835 175.800 -0.055 0.000 1.124 186 F CA 0.363 58.273 58.000 -0.150 0.000 1.353 186 F CB 0.181 39.004 39.000 -0.295 0.000 0.992 186 F HN 0.394 nan 8.300 nan 0.000 0.524 187 A N -0.191 122.676 122.820 0.078 0.000 2.019 187 A HA -0.065 4.267 4.320 0.020 0.000 0.219 187 A C 1.911 179.526 177.584 0.052 0.000 1.164 187 A CA 1.289 53.401 52.037 0.125 0.000 0.644 187 A CB -0.493 18.555 19.000 0.079 0.000 0.805 187 A HN 0.451 nan 8.150 nan 0.000 0.449 188 L N -0.709 120.440 121.223 -0.123 0.000 2.628 188 L HA 0.263 4.615 4.340 0.020 0.000 0.229 188 L C 1.266 177.992 176.870 -0.240 0.000 1.137 188 L CA -0.211 54.526 54.840 -0.171 0.000 0.909 188 L CB -0.235 41.674 42.059 -0.249 0.000 1.137 188 L HN 0.384 nan 8.230 nan 0.000 0.470 189 A N 0.875 123.481 122.820 -0.356 0.000 2.327 189 A HA 0.384 4.716 4.320 0.020 0.000 0.255 189 A C 0.078 177.371 177.584 -0.486 0.000 1.099 189 A CA 0.126 51.843 52.037 -0.534 0.000 0.801 189 A CB 0.585 19.093 19.000 -0.821 0.000 1.062 189 A HN 0.205 nan 8.150 nan 0.000 0.496 190 K N 0.094 120.304 120.400 -0.318 0.000 2.542 190 K HA 0.242 4.574 4.320 0.020 0.000 0.259 190 K C -1.159 175.457 176.600 0.027 0.000 0.932 190 K CA -0.377 55.883 56.287 -0.046 0.000 0.820 190 K CB 1.520 34.024 32.500 0.007 0.000 1.345 190 K HN 0.789 nan 8.250 nan 0.000 0.432 191 E N 3.566 123.840 120.200 0.124 0.000 2.292 191 E HA -0.031 4.332 4.350 0.020 0.000 0.265 191 E C 0.007 176.598 176.600 -0.015 0.000 1.093 191 E CA 0.140 56.569 56.400 0.049 0.000 0.922 191 E CB 0.231 29.959 29.700 0.047 0.000 1.001 191 E HN 0.484 nan 8.360 nan 0.000 0.444 192 Y N 2.913 123.132 120.300 -0.135 0.000 2.523 192 Y HA 0.210 4.773 4.550 0.021 0.000 0.279 192 Y C 0.270 175.969 175.900 -0.335 0.000 1.139 192 Y CA -0.233 57.692 58.100 -0.290 0.000 1.296 192 Y CB 0.496 38.696 38.460 -0.432 0.000 1.045 192 Y HN 0.188 nan 8.280 nan 0.000 0.538 193 I N 2.856 123.014 120.570 -0.686 0.000 2.328 193 I HA 0.142 4.324 4.170 0.020 0.000 0.287 193 I C -0.551 175.443 176.117 -0.205 0.000 1.012 193 I CA -1.098 59.951 61.300 -0.418 0.000 1.195 193 I CB 0.722 38.439 38.000 -0.471 0.000 1.350 193 I HN 0.142 nan 8.210 nan 0.000 0.464 194 D N 9.921 130.264 120.400 -0.094 0.000 2.371 194 D HA 0.127 4.779 4.640 0.020 0.000 0.256 194 D C -1.489 174.786 176.300 -0.043 0.000 1.193 194 D CA -1.646 52.329 54.000 -0.041 0.000 0.881 194 D CB 1.757 42.560 40.800 0.005 0.000 1.143 194 D HN 0.252 nan 8.370 nan 0.000 0.473 195 P HA -0.081 nan 4.420 nan 0.000 0.223 195 P C 0.953 178.239 177.300 -0.023 0.000 1.151 195 P CA 0.521 63.597 63.100 -0.039 0.000 0.787 195 P CB 0.452 32.128 31.700 -0.039 0.000 0.788 196 E N -0.029 120.163 120.200 -0.014 0.000 2.047 196 E HA -0.121 4.241 4.350 0.020 0.000 0.191 196 E C 2.255 178.855 176.600 -0.000 0.000 0.987 196 E CA 2.081 58.478 56.400 -0.005 0.000 0.799 196 E CB -1.876 27.825 29.700 0.001 0.000 0.752 196 E HN 0.618 nan 8.360 nan 0.000 0.449 197 T N -2.736 111.821 114.554 0.005 0.000 3.051 197 T HA 0.020 4.382 4.350 0.020 0.000 0.255 197 T C 1.197 175.902 174.700 0.009 0.000 1.085 197 T CA 0.765 62.873 62.100 0.014 0.000 1.109 197 T CB -0.070 68.817 68.868 0.033 0.000 0.921 197 T HN 0.119 nan 8.240 nan 0.000 0.488 198 K N 0.127 120.524 120.400 -0.005 0.000 3.274 198 K HA -0.144 4.189 4.320 0.020 0.000 0.300 198 K C -0.038 176.564 176.600 0.003 0.000 1.230 198 K CA 1.603 57.882 56.287 -0.014 0.000 0.884 198 K CB -2.586 29.907 32.500 -0.011 0.000 1.242 198 K HN 0.830 nan 8.250 nan 0.000 0.467 199 K N 0.084 120.502 120.400 0.029 0.000 2.281 199 K HA 0.400 4.732 4.320 0.020 0.000 0.242 199 K C 0.100 176.778 176.600 0.129 0.000 0.971 199 K CA -1.084 55.254 56.287 0.084 0.000 0.834 199 K CB 1.138 33.696 32.500 0.096 0.000 1.181 199 K HN 0.275 nan 8.250 nan 0.000 0.435 200 H N 3.047 122.190 119.070 0.121 0.000 3.092 200 H HA -0.044 4.524 4.556 0.021 0.000 0.332 200 H C 0.135 175.617 175.328 0.256 0.000 1.029 200 H CA 0.350 56.522 56.048 0.206 0.000 1.376 200 H CB 0.346 30.323 29.762 0.359 0.000 1.329 200 H HN 0.532 nan 8.280 nan 0.000 0.598 201 I N 3.851 124.554 120.570 0.221 0.000 2.872 201 I HA 0.132 4.314 4.170 0.020 0.000 0.291 201 I C -2.200 174.280 176.117 0.605 0.000 1.216 201 I CA -1.635 59.852 61.300 0.312 0.000 1.424 201 I CB 0.224 38.332 38.000 0.180 0.000 1.351 201 I HN 0.368 nan 8.210 nan 0.000 0.592 202 P HA 0.018 nan 4.420 nan 0.000 0.274 202 P C -1.093 176.364 177.300 0.261 0.000 1.237 202 P CA 0.021 63.383 63.100 0.437 0.000 0.793 202 P CB 0.423 32.267 31.700 0.241 0.000 0.977 203 Y N 3.237 123.482 120.300 -0.092 0.000 2.425 203 Y HA 0.204 4.766 4.550 0.021 0.000 0.331 203 Y C 0.912 176.607 175.900 -0.341 0.000 1.157 203 Y CA 0.517 58.157 58.100 -0.766 0.000 1.372 203 Y CB 0.498 38.468 38.460 -0.816 0.000 1.253 203 Y HN 0.474 nan 8.280 nan 0.000 0.536 204 R N 3.137 122.965 120.500 -1.120 0.000 2.747 204 R HA 0.631 4.983 4.340 0.020 0.000 0.272 204 R C -1.471 174.305 176.300 -0.873 0.000 1.032 204 R CA -1.111 54.520 56.100 -0.782 0.000 0.896 204 R CB 1.667 31.779 30.300 -0.314 0.000 1.253 204 R HN 0.612 nan 8.270 nan 0.000 0.461 205 E N -0.870 119.066 120.200 -0.439 0.000 2.476 205 E HA 0.229 4.592 4.350 0.020 0.000 0.246 205 E C -1.068 175.488 176.600 -0.073 0.000 0.872 205 E CA -1.321 54.925 56.400 -0.256 0.000 0.867 205 E CB 0.918 30.538 29.700 -0.134 0.000 1.533 205 E HN 0.828 nan 8.360 nan 0.000 0.399 206 H N 0.179 119.169 119.070 -0.135 0.000 2.713 206 H HA -0.133 4.435 4.556 0.020 0.000 0.311 206 H C -1.062 174.201 175.328 -0.110 0.000 1.175 206 H CA 0.408 56.394 56.048 -0.103 0.000 1.143 206 H CB -0.864 28.850 29.762 -0.080 0.000 1.434 206 H HN 0.038 nan 8.280 nan 0.000 0.418 207 K N 0.639 120.926 120.400 -0.189 0.000 2.143 207 K HA 0.312 4.644 4.320 0.020 0.000 0.272 207 K C 0.475 176.925 176.600 -0.251 0.000 1.001 207 K CA 0.068 56.243 56.287 -0.188 0.000 0.915 207 K CB 1.290 33.696 32.500 -0.156 0.000 1.047 207 K HN 0.429 nan 8.250 nan 0.000 0.458 208 S N 1.887 117.455 115.700 -0.220 0.000 2.549 208 S HA 0.162 4.644 4.470 0.020 0.000 0.279 208 S C 0.236 174.691 174.600 -0.243 0.000 1.321 208 S CA -0.793 57.268 58.200 -0.232 0.000 1.054 208 S CB 0.224 63.325 63.200 -0.165 0.000 0.899 208 S HN 0.306 nan 8.310 nan 0.000 0.497 209 L N 3.411 124.434 121.223 -0.333 0.000 2.477 209 L HA 0.267 4.620 4.340 0.020 0.000 0.272 209 L C 0.953 177.648 176.870 -0.291 0.000 1.157 209 L CA 0.947 55.542 54.840 -0.409 0.000 0.889 209 L CB 0.231 41.822 42.059 -0.781 0.000 1.158 209 L HN 0.819 nan 8.230 nan 0.000 0.473 210 T N 3.080 117.504 114.554 -0.218 0.000 2.795 210 T HA 0.706 5.068 4.350 0.020 0.000 0.282 210 T C 0.302 174.926 174.700 -0.127 0.000 0.980 210 T CA 0.386 62.395 62.100 -0.152 0.000 1.012 210 T CB 1.165 69.951 68.868 -0.137 0.000 0.936 210 T HN 1.014 nan 8.240 nan 0.000 0.457 211 G N 2.905 111.652 108.800 -0.089 0.000 2.627 211 G HA2 -0.154 3.818 3.960 0.020 0.000 0.214 211 G HA3 -0.154 3.818 3.960 0.020 0.000 0.214 211 G C -0.369 174.547 174.900 0.025 0.000 1.331 211 G CA -0.695 44.371 45.100 -0.056 0.000 0.891 211 G HN 0.798 nan 8.290 nan 0.000 0.539 212 T N 1.258 115.848 114.554 0.059 0.000 2.771 212 T HA 0.571 4.934 4.350 0.020 0.000 0.291 212 T C 1.721 176.457 174.700 0.059 0.000 0.954 212 T CA 0.923 63.072 62.100 0.082 0.000 1.045 212 T CB 1.404 70.364 68.868 0.155 0.000 0.917 212 T HN 1.711 nan 8.240 nan 0.000 0.484 213 A N 3.727 126.568 122.820 0.034 0.000 1.940 213 A HA -0.151 4.181 4.320 0.020 0.000 0.219 213 A C 2.297 179.862 177.584 -0.032 0.000 1.176 213 A CA 1.465 53.519 52.037 0.028 0.000 0.631 213 A CB -0.477 18.426 19.000 -0.162 0.000 0.814 213 A HN 0.817 nan 8.150 nan 0.000 0.446 214 R N -1.999 118.383 120.500 -0.197 0.000 2.120 214 R HA -0.170 4.182 4.340 0.020 0.000 0.234 214 R C 1.256 177.366 176.300 -0.317 0.000 1.123 214 R CA 1.939 57.837 56.100 -0.337 0.000 0.975 214 R CB -0.198 29.578 30.300 -0.874 0.000 0.866 214 R HN 0.676 nan 8.270 nan 0.000 0.446 215 Y N -0.495 119.875 120.300 0.116 0.000 2.462 215 Y HA 0.173 4.735 4.550 0.020 0.000 0.253 215 Y C 0.858 176.915 175.900 0.262 0.000 1.095 215 Y CA -0.471 57.732 58.100 0.172 0.000 1.283 215 Y CB -0.073 38.411 38.460 0.039 0.000 1.138 215 Y HN 0.019 nan 8.280 nan 0.000 0.522 216 M N 0.783 120.515 119.600 0.220 0.000 2.250 216 M HA 0.236 4.729 4.480 0.020 0.000 0.325 216 M C 0.716 177.141 176.300 0.210 0.000 1.084 216 M CA -0.178 55.197 55.300 0.125 0.000 1.161 216 M CB 0.483 33.033 32.600 -0.083 0.000 1.481 216 M HN 0.171 nan 8.290 nan 0.000 0.449 217 S N 2.029 117.809 115.700 0.133 0.000 2.584 217 S HA 0.207 4.689 4.470 0.020 0.000 0.270 217 S C 0.921 175.631 174.600 0.183 0.000 1.346 217 S CA -0.651 57.641 58.200 0.154 0.000 1.018 217 S CB 0.465 63.699 63.200 0.056 0.000 0.899 217 S HN 0.797 nan 8.310 nan 0.000 0.542 218 I N 1.404 122.077 120.570 0.172 0.000 2.163 218 I HA -0.221 3.961 4.170 0.020 0.000 0.243 218 I C 2.174 178.354 176.117 0.105 0.000 1.085 218 I CA 1.299 62.672 61.300 0.120 0.000 1.347 218 I CB -0.565 37.458 38.000 0.037 0.000 1.044 218 I HN 0.658 nan 8.210 nan 0.000 0.408 219 N N 0.274 119.016 118.700 0.070 0.000 2.289 219 N HA -0.124 4.628 4.740 0.020 0.000 0.184 219 N C 1.792 177.317 175.510 0.025 0.000 1.016 219 N CA 1.539 54.621 53.050 0.055 0.000 0.872 219 N CB -0.455 38.072 38.487 0.067 0.000 0.973 219 N HN 0.356 nan 8.380 nan 0.000 0.433 220 T N 0.602 115.155 114.554 -0.002 0.000 2.708 220 T HA -0.109 4.253 4.350 0.020 0.000 0.266 220 T C 1.561 176.175 174.700 -0.144 0.000 1.037 220 T CA 0.932 62.977 62.100 -0.091 0.000 1.146 220 T CB -0.336 68.451 68.868 -0.134 0.000 0.865 220 T HN 0.368 nan 8.240 nan 0.000 0.435 221 H N 1.037 120.059 119.070 -0.080 0.000 2.390 221 H HA -0.017 4.551 4.556 0.021 0.000 0.298 221 H C 1.983 177.256 175.328 -0.091 0.000 1.106 221 H CA 1.125 57.118 56.048 -0.091 0.000 1.297 221 H CB -0.376 29.343 29.762 -0.073 0.000 1.375 221 H HN 0.319 nan 8.280 nan 0.000 0.509 222 L N -0.241 121.014 121.223 0.054 0.000 2.610 222 L HA 0.062 4.414 4.340 0.020 0.000 0.232 222 L C 1.511 178.361 176.870 -0.033 0.000 1.149 222 L CA 0.522 55.371 54.840 0.015 0.000 0.872 222 L CB 0.022 42.098 42.059 0.028 0.000 0.992 222 L HN 0.375 nan 8.230 nan 0.000 0.447 223 G N 0.356 109.106 108.800 -0.085 0.000 2.136 223 G HA2 -0.274 3.698 3.960 0.020 0.000 0.242 223 G HA3 -0.274 3.698 3.960 0.020 0.000 0.242 223 G C 0.204 175.023 174.900 -0.136 0.000 0.989 223 G CA -0.103 44.916 45.100 -0.135 0.000 0.682 223 G HN 0.393 nan 8.290 nan 0.000 0.522 224 K N 0.299 120.634 120.400 -0.109 0.000 2.185 224 K HA 0.423 4.755 4.320 0.020 0.000 0.271 224 K C 0.500 177.003 176.600 -0.161 0.000 1.013 224 K CA -0.648 55.540 56.287 -0.166 0.000 0.943 224 K CB 0.933 33.415 32.500 -0.029 0.000 0.998 224 K HN 0.238 nan 8.250 nan 0.000 0.468 225 E N 2.433 122.470 120.200 -0.272 0.000 2.529 225 E HA -0.139 4.223 4.350 0.020 0.000 0.259 225 E C -0.710 175.966 176.600 0.126 0.000 0.966 225 E CA 0.747 57.089 56.400 -0.097 0.000 0.937 225 E CB 0.394 30.011 29.700 -0.138 0.000 0.923 225 E HN 0.217 nan 8.360 nan 0.000 0.468 226 Q N 2.261 122.112 119.800 0.086 0.000 2.340 226 Q HA 0.375 4.727 4.340 0.020 0.000 0.249 226 Q C -0.298 175.739 176.000 0.061 0.000 0.957 226 Q CA -0.150 55.698 55.803 0.075 0.000 0.882 226 Q CB 1.377 30.110 28.738 -0.008 0.000 1.235 226 Q HN 0.737 nan 8.270 nan 0.000 0.439 227 S N 0.693 116.356 115.700 -0.062 0.000 2.911 227 S HA 0.405 4.888 4.470 0.020 0.000 0.319 227 S C 0.490 174.892 174.600 -0.329 0.000 1.154 227 S CA -0.949 57.068 58.200 -0.306 0.000 0.857 227 S CB 1.056 63.874 63.200 -0.638 0.000 1.279 227 S HN 0.656 nan 8.310 nan 0.000 0.593 228 R N 1.028 121.209 120.500 -0.532 0.000 2.091 228 R HA -0.101 4.251 4.340 0.020 0.000 0.238 228 R C 2.625 178.831 176.300 -0.156 0.000 1.136 228 R CA 1.877 57.630 56.100 -0.579 0.000 0.959 228 R CB -0.574 29.280 30.300 -0.742 0.000 0.856 228 R HN 0.765 nan 8.270 nan 0.000 0.437 229 R N 1.011 121.417 120.500 -0.158 0.000 2.103 229 R HA -0.166 4.186 4.340 0.020 0.000 0.242 229 R C 1.145 177.428 176.300 -0.028 0.000 1.142 229 R CA 2.062 58.109 56.100 -0.088 0.000 0.960 229 R CB -0.655 29.575 30.300 -0.117 0.000 0.858 229 R HN 0.222 nan 8.270 nan 0.000 0.439 230 D N 0.942 121.328 120.400 -0.023 0.000 2.178 230 D HA -0.127 4.525 4.640 0.020 0.000 0.201 230 D C 1.257 177.586 176.300 0.049 0.000 0.980 230 D CA 1.203 55.208 54.000 0.009 0.000 0.842 230 D CB -0.231 40.573 40.800 0.006 0.000 0.948 230 D HN 0.325 nan 8.370 nan 0.000 0.472 231 D N 0.729 121.190 120.400 0.102 0.000 2.117 231 D HA -0.071 4.581 4.640 0.020 0.000 0.197 231 D C 2.409 178.806 176.300 0.163 0.000 0.987 231 D CA 0.418 54.530 54.000 0.186 0.000 0.829 231 D CB -0.226 40.778 40.800 0.340 0.000 0.961 231 D HN 0.244 nan 8.370 nan 0.000 0.460 232 L N 0.555 121.880 121.223 0.170 0.000 2.109 232 L HA -0.086 4.267 4.340 0.020 0.000 0.207 232 L C 2.459 179.421 176.870 0.154 0.000 1.086 232 L CA 0.844 55.801 54.840 0.195 0.000 0.760 232 L CB -0.313 41.840 42.059 0.156 0.000 0.910 232 L HN 0.025 nan 8.230 nan 0.000 0.437 233 E N 0.690 120.909 120.200 0.032 0.000 2.051 233 E HA -0.246 4.116 4.350 0.020 0.000 0.192 233 E C 2.241 178.706 176.600 -0.226 0.000 0.991 233 E CA 1.270 57.621 56.400 -0.081 0.000 0.799 233 E CB 0.009 29.641 29.700 -0.113 0.000 0.748 233 E HN 0.431 nan 8.360 nan 0.000 0.449 234 A N 1.131 123.898 122.820 -0.088 0.000 1.933 234 A HA -0.165 4.167 4.320 0.020 0.000 0.218 234 A C 2.220 179.742 177.584 -0.103 0.000 1.175 234 A CA 1.142 53.176 52.037 -0.005 0.000 0.628 234 A CB -0.692 18.366 19.000 0.098 0.000 0.814 234 A HN 0.333 nan 8.150 nan 0.000 0.444 235 L N -0.765 120.346 121.223 -0.185 0.000 2.012 235 L HA -0.189 4.163 4.340 0.020 0.000 0.210 235 L C 2.870 179.089 176.870 -1.085 0.000 1.073 235 L CA 1.264 55.744 54.840 -0.600 0.000 0.748 235 L CB -0.939 40.867 42.059 -0.422 0.000 0.891 235 L HN 0.516 nan 8.230 nan 0.000 0.431 236 G N -1.165 107.359 108.800 -0.460 0.000 2.446 236 G HA2 -0.294 3.678 3.960 0.020 0.000 0.217 236 G HA3 -0.294 3.678 3.960 0.020 0.000 0.217 236 G C 1.214 176.093 174.900 -0.036 0.000 1.168 236 G CA 1.069 46.069 45.100 -0.167 0.000 0.771 236 G HN 0.484 nan 8.290 nan 0.000 0.551 237 H N -0.849 118.261 119.070 0.068 0.000 2.352 237 H HA -0.048 4.520 4.556 0.019 0.000 0.299 237 H C 2.526 177.909 175.328 0.092 0.000 1.097 237 H CA 1.408 57.577 56.048 0.200 0.000 1.311 237 H CB -0.084 29.882 29.762 0.341 0.000 1.377 237 H HN 0.307 nan 8.280 nan 0.000 0.504 238 M N 0.328 119.913 119.600 -0.025 0.000 2.117 238 M HA -0.180 4.313 4.480 0.020 0.000 0.262 238 M C 1.298 177.361 176.300 -0.395 0.000 1.065 238 M CA 1.492 56.567 55.300 -0.374 0.000 1.114 238 M CB 0.012 32.209 32.600 -0.673 0.000 1.361 238 M HN 0.142 nan 8.290 nan 0.000 0.408 239 F N 0.290 120.132 119.950 -0.180 0.000 2.126 239 F HA -0.262 4.277 4.527 0.019 0.000 0.299 239 F C 2.290 178.036 175.800 -0.091 0.000 1.096 239 F CA 1.184 59.120 58.000 -0.108 0.000 1.255 239 F CB -1.308 37.584 39.000 -0.180 0.000 0.997 239 F HN 0.196 nan 8.300 nan 0.000 0.479 240 M N -1.211 118.463 119.600 0.123 0.000 2.175 240 M HA -0.197 4.296 4.480 0.020 0.000 0.264 240 M C 2.228 178.559 176.300 0.052 0.000 1.063 240 M CA 1.202 56.539 55.300 0.062 0.000 1.119 240 M CB -1.701 30.982 32.600 0.138 0.000 1.377 240 M HN 0.291 nan 8.290 nan 0.000 0.415 241 Y N 1.018 121.259 120.300 -0.099 0.000 2.114 241 Y HA -0.292 4.270 4.550 0.019 0.000 0.282 241 Y C 1.993 177.835 175.900 -0.098 0.000 1.165 241 Y CA 1.822 59.837 58.100 -0.141 0.000 1.148 241 Y CB -0.555 37.798 38.460 -0.179 0.000 0.972 241 Y HN 0.030 nan 8.280 nan 0.000 0.504 242 F N -0.045 119.793 119.950 -0.187 0.000 2.134 242 F HA -0.198 4.341 4.527 0.020 0.000 0.299 242 F C 2.290 178.068 175.800 -0.036 0.000 1.097 242 F CA 1.304 59.100 58.000 -0.340 0.000 1.264 242 F CB -1.212 37.769 39.000 -0.031 0.000 1.001 242 F HN 0.095 nan 8.300 nan 0.000 0.479 243 L N -0.732 120.556 121.223 0.109 0.000 2.072 243 L HA -0.137 4.215 4.340 0.020 0.000 0.205 243 L C 2.470 179.362 176.870 0.037 0.000 1.079 243 L CA 1.279 56.092 54.840 -0.045 0.000 0.752 243 L CB -0.448 41.294 42.059 -0.528 0.000 0.906 243 L HN 0.005 nan 8.230 nan 0.000 0.436 244 R N -0.731 119.787 120.500 0.030 0.000 2.161 244 R HA 0.080 4.432 4.340 0.020 0.000 0.213 244 R C 1.595 177.916 176.300 0.035 0.000 1.055 244 R CA 0.771 56.907 56.100 0.062 0.000 0.996 244 R CB 0.023 30.342 30.300 0.031 0.000 0.901 244 R HN 0.461 nan 8.270 nan 0.000 0.456 245 G N 0.312 109.129 108.800 0.028 0.000 2.234 245 G HA2 -0.299 3.673 3.960 0.020 0.000 0.235 245 G HA3 -0.299 3.673 3.960 0.020 0.000 0.235 245 G C 0.131 174.994 174.900 -0.063 0.000 0.997 245 G CA 0.230 45.334 45.100 0.006 0.000 0.623 245 G HN 0.539 nan 8.290 nan 0.000 0.514 246 S N -1.213 114.456 115.700 -0.052 0.000 2.611 246 S HA 0.773 5.255 4.470 0.020 0.000 0.268 246 S C -1.051 173.511 174.600 -0.063 0.000 1.156 246 S CA -0.858 57.345 58.200 0.004 0.000 0.817 246 S CB 2.012 65.199 63.200 -0.022 0.000 1.122 246 S HN 0.875 nan 8.310 nan 0.000 0.466 247 L N 1.359 122.467 121.223 -0.190 0.000 2.334 247 L HA 0.563 4.915 4.340 0.020 0.000 0.273 247 L C -1.640 174.802 176.870 -0.713 0.000 1.013 247 L CA -2.573 51.878 54.840 -0.648 0.000 0.816 247 L CB 2.353 43.767 42.059 -1.074 0.000 1.278 247 L HN 0.551 nan 8.230 nan 0.000 0.431 248 P HA -0.106 nan 4.420 nan 0.000 0.230 248 P C 0.523 177.724 177.300 -0.166 0.000 1.158 248 P CA 0.862 63.761 63.100 -0.335 0.000 0.769 248 P CB -0.055 31.539 31.700 -0.176 0.000 0.807 249 W N -0.909 120.356 121.300 -0.058 0.000 3.239 249 W HA 0.424 5.094 4.660 0.017 0.000 0.348 249 W C 0.373 176.840 176.519 -0.087 0.000 1.183 249 W CA -0.739 56.557 57.345 -0.081 0.000 1.819 249 W CB -1.314 28.075 29.460 -0.117 0.000 1.091 249 W HN -0.179 nan 8.180 nan 0.000 0.629 250 Q N 0.935 120.672 119.800 -0.105 0.000 2.392 250 Q HA 0.345 4.697 4.340 0.020 0.000 0.262 250 Q C 1.457 177.448 176.000 -0.016 0.000 1.003 250 Q CA 1.163 56.933 55.803 -0.054 0.000 0.888 250 Q CB 0.877 29.561 28.738 -0.090 0.000 1.260 250 Q HN 0.498 nan 8.270 nan 0.000 0.435 251 G N 1.819 110.613 108.800 -0.010 0.000 2.168 251 G HA2 -0.290 3.682 3.960 0.020 0.000 0.263 251 G HA3 -0.290 3.682 3.960 0.020 0.000 0.263 251 G C 0.033 174.931 174.900 -0.004 0.000 0.977 251 G CA -0.096 44.998 45.100 -0.010 0.000 0.659 251 G HN 0.480 nan 8.290 nan 0.000 0.533 252 L N 0.322 121.550 121.223 0.008 0.000 2.453 252 L HA 0.552 4.904 4.340 0.020 0.000 0.272 252 L C 0.895 177.756 176.870 -0.016 0.000 1.182 252 L CA 0.751 55.594 54.840 0.006 0.000 0.858 252 L CB 0.556 42.629 42.059 0.024 0.000 1.120 252 L HN 0.431 nan 8.230 nan 0.000 0.474 253 K N 2.550 122.942 120.400 -0.015 0.000 2.328 253 K HA 0.951 5.283 4.320 0.020 0.000 0.246 253 K C -0.856 175.734 176.600 -0.017 0.000 0.955 253 K CA -0.039 56.234 56.287 -0.022 0.000 0.817 253 K CB 2.115 34.605 32.500 -0.017 0.000 1.208 253 K HN 0.789 nan 8.250 nan 0.000 0.432 254 A N 0.052 122.860 122.820 -0.020 0.000 2.593 254 A HA 0.617 4.949 4.320 0.020 0.000 0.290 254 A C -0.206 177.373 177.584 -0.008 0.000 1.126 254 A CA -0.272 51.759 52.037 -0.010 0.000 0.695 254 A CB 1.151 20.148 19.000 -0.005 0.000 1.290 254 A HN 0.659 nan 8.150 nan 0.000 0.414 255 D N 0.475 120.875 120.400 -0.001 0.000 2.178 255 D HA -0.011 4.642 4.640 0.020 0.000 0.201 255 D C 1.058 177.360 176.300 0.003 0.000 0.980 255 D CA 2.321 56.322 54.000 0.001 0.000 0.842 255 D CB 0.008 40.810 40.800 0.004 0.000 0.948 255 D HN 0.774 nan 8.370 nan 0.000 0.472 256 T N -2.661 111.898 114.554 0.008 0.000 2.930 256 T HA 0.355 4.717 4.350 0.020 0.000 0.290 256 T C 0.955 175.666 174.700 0.019 0.000 1.052 256 T CA -0.866 61.243 62.100 0.016 0.000 1.017 256 T CB 2.024 70.908 68.868 0.026 0.000 1.137 256 T HN -0.205 nan 8.240 nan 0.000 0.511 257 L N 1.117 122.359 121.223 0.033 0.000 2.046 257 L HA 0.140 4.492 4.340 0.020 0.000 0.208 257 L C 2.721 179.686 176.870 0.158 0.000 1.077 257 L CA 1.875 56.742 54.840 0.044 0.000 0.747 257 L CB -0.701 41.409 42.059 0.086 0.000 0.896 257 L HN 0.916 nan 8.230 nan 0.000 0.432 258 K N -0.527 119.972 120.400 0.165 0.000 2.032 258 K HA -0.281 4.051 4.320 0.020 0.000 0.209 258 K C 2.148 178.835 176.600 0.145 0.000 1.048 258 K CA 2.021 58.413 56.287 0.175 0.000 0.927 258 K CB -0.222 32.325 32.500 0.079 0.000 0.712 258 K HN 0.495 nan 8.250 nan 0.000 0.441 259 E N 0.394 120.642 120.200 0.081 0.000 2.106 259 E HA -0.212 4.151 4.350 0.020 0.000 0.192 259 E C 2.222 178.850 176.600 0.046 0.000 0.984 259 E CA 0.690 57.122 56.400 0.053 0.000 0.806 259 E CB 0.011 29.728 29.700 0.028 0.000 0.750 259 E HN 0.222 nan 8.360 nan 0.000 0.458 260 R N -0.465 120.049 120.500 0.023 0.000 2.073 260 R HA -0.182 4.171 4.340 0.020 0.000 0.234 260 R C 2.132 178.426 176.300 -0.010 0.000 1.134 260 R CA 1.700 57.782 56.100 -0.031 0.000 0.952 260 R CB -0.419 29.816 30.300 -0.109 0.000 0.850 260 R HN 0.281 nan 8.270 nan 0.000 0.433 261 Y N 0.852 121.173 120.300 0.034 0.000 2.114 261 Y HA -0.305 4.257 4.550 0.020 0.000 0.282 261 Y C 2.688 178.647 175.900 0.098 0.000 1.165 261 Y CA 2.161 60.321 58.100 0.100 0.000 1.148 261 Y CB -0.562 37.937 38.460 0.065 0.000 0.972 261 Y HN 0.241 nan 8.280 nan 0.000 0.504 262 Q N 0.761 120.681 119.800 0.200 0.000 2.084 262 Q HA -0.184 4.168 4.340 0.020 0.000 0.202 262 Q C 1.915 177.901 176.000 -0.024 0.000 0.978 262 Q CA 1.975 57.821 55.803 0.072 0.000 0.844 262 Q CB -0.157 28.613 28.738 0.053 0.000 0.898 262 Q HN 0.356 nan 8.270 nan 0.000 0.426 263 K N -0.206 120.186 120.400 -0.013 0.000 2.057 263 K HA -0.097 4.235 4.320 0.020 0.000 0.207 263 K C 2.127 178.675 176.600 -0.086 0.000 1.049 263 K CA 1.557 57.821 56.287 -0.038 0.000 0.931 263 K CB -0.233 32.260 32.500 -0.012 0.000 0.714 263 K HN 0.275 nan 8.250 nan 0.000 0.440 264 I N 0.699 121.207 120.570 -0.103 0.000 2.163 264 I HA -0.240 3.942 4.170 0.020 0.000 0.243 264 I C 2.525 178.305 176.117 -0.561 0.000 1.085 264 I CA 1.518 62.699 61.300 -0.198 0.000 1.347 264 I CB -0.743 37.208 38.000 -0.081 0.000 1.044 264 I HN 0.312 nan 8.210 nan 0.000 0.408 265 G N 0.456 108.755 108.800 -0.834 0.000 2.440 265 G HA2 -0.262 3.710 3.960 0.020 0.000 0.218 265 G HA3 -0.262 3.710 3.960 0.020 0.000 0.218 265 G C 1.264 175.895 174.900 -0.447 0.000 1.154 265 G CA 1.097 45.600 45.100 -0.994 0.000 0.767 265 G HN 0.299 nan 8.290 nan 0.000 0.552 266 D N 0.157 120.401 120.400 -0.258 0.000 2.117 266 D HA -0.065 4.587 4.640 0.020 0.000 0.197 266 D C 2.722 178.954 176.300 -0.114 0.000 0.987 266 D CA 1.461 55.377 54.000 -0.139 0.000 0.829 266 D CB -0.596 40.158 40.800 -0.075 0.000 0.961 266 D HN 0.231 nan 8.370 nan 0.000 0.460 267 T N 0.978 115.467 114.554 -0.108 0.000 2.777 267 T HA -0.096 4.266 4.350 0.020 0.000 0.266 267 T C 1.892 176.584 174.700 -0.014 0.000 1.040 267 T CA 0.971 63.072 62.100 0.001 0.000 1.141 267 T CB 0.008 68.946 68.868 0.116 0.000 0.868 267 T HN 0.157 nan 8.240 nan 0.000 0.444 268 K N 0.913 121.119 120.400 -0.323 0.000 2.044 268 K HA -0.087 4.245 4.320 0.020 0.000 0.210 268 K C 2.587 179.082 176.600 -0.176 0.000 1.049 268 K CA 1.295 57.273 56.287 -0.515 0.000 0.927 268 K CB -0.146 31.792 32.500 -0.936 0.000 0.713 268 K HN 0.243 nan 8.250 nan 0.000 0.443 269 R N 0.070 120.476 120.500 -0.156 0.000 2.096 269 R HA -0.069 4.283 4.340 0.020 0.000 0.235 269 R C 2.175 178.470 176.300 -0.008 0.000 1.127 269 R CA 1.236 57.298 56.100 -0.063 0.000 0.968 269 R CB -0.219 30.041 30.300 -0.068 0.000 0.861 269 R HN 0.184 nan 8.270 nan 0.000 0.440 270 A N 0.432 123.253 122.820 0.002 0.000 2.169 270 A HA 0.032 4.364 4.320 0.020 0.000 0.212 270 A C 0.547 178.173 177.584 0.070 0.000 1.153 270 A CA 0.469 52.526 52.037 0.033 0.000 0.756 270 A CB 0.234 19.250 19.000 0.027 0.000 0.813 270 A HN 0.076 nan 8.150 nan 0.000 0.471 271 T N 3.204 117.823 114.554 0.109 0.000 2.762 271 T HA 0.434 4.796 4.350 0.020 0.000 0.303 271 T C -2.710 172.079 174.700 0.149 0.000 0.977 271 T CA -1.004 61.190 62.100 0.156 0.000 0.961 271 T CB 0.990 70.023 68.868 0.275 0.000 0.944 271 T HN 0.098 nan 8.240 nan 0.000 0.481 272 P HA 0.197 nan 4.420 nan 0.000 0.266 272 P C 0.975 178.364 177.300 0.149 0.000 1.195 272 P CA -0.232 62.938 63.100 0.116 0.000 0.768 272 P CB 0.571 32.327 31.700 0.092 0.000 0.838 273 I N 1.635 122.299 120.570 0.158 0.000 2.208 273 I HA -0.315 3.867 4.170 0.020 0.000 0.245 273 I C 1.693 177.918 176.117 0.179 0.000 1.097 273 I CA 1.700 63.114 61.300 0.191 0.000 1.363 273 I CB -0.434 37.679 38.000 0.188 0.000 1.051 273 I HN 0.415 nan 8.210 nan 0.000 0.413 274 E N 0.329 120.615 120.200 0.144 0.000 2.160 274 E HA -0.159 4.203 4.350 0.020 0.000 0.195 274 E C 2.115 178.789 176.600 0.123 0.000 0.991 274 E CA 1.062 57.538 56.400 0.128 0.000 0.810 274 E CB -0.421 29.338 29.700 0.098 0.000 0.742 274 E HN 0.314 nan 8.360 nan 0.000 0.466 275 V N 0.533 120.519 119.914 0.119 0.000 2.302 275 V HA -0.134 3.998 4.120 0.020 0.000 0.243 275 V C 2.122 178.293 176.094 0.128 0.000 1.036 275 V CA 1.135 63.500 62.300 0.108 0.000 1.020 275 V CB -0.434 31.445 31.823 0.093 0.000 0.657 275 V HN 0.196 nan 8.190 nan 0.000 0.453 276 L N 0.272 121.588 121.223 0.155 0.000 2.081 276 L HA -0.175 4.177 4.340 0.020 0.000 0.212 276 L C 1.736 178.727 176.870 0.202 0.000 1.080 276 L CA 2.131 57.071 54.840 0.165 0.000 0.754 276 L CB -0.517 41.677 42.059 0.225 0.000 0.893 276 L HN 0.419 nan 8.230 nan 0.000 0.433 277 C N 0.179 119.619 119.300 0.234 0.000 2.563 277 C HA 0.226 4.698 4.460 0.020 0.000 0.307 277 C C 0.795 175.958 174.990 0.287 0.000 1.371 277 C CA -1.044 58.159 59.018 0.308 0.000 1.772 277 C CB -1.764 26.158 27.740 0.303 0.000 2.283 277 C HN 0.423 nan 8.230 nan 0.000 0.570 278 E N 2.039 122.359 120.200 0.201 0.000 2.529 278 E HA -0.061 4.302 4.350 0.020 0.000 0.259 278 E C 0.356 176.961 176.600 0.009 0.000 0.966 278 E CA 0.653 57.115 56.400 0.103 0.000 0.937 278 E CB 0.240 29.984 29.700 0.075 0.000 0.923 278 E HN 0.514 nan 8.360 nan 0.000 0.468 279 N N 2.346 120.966 118.700 -0.132 0.000 2.965 279 N HA -0.228 4.524 4.740 0.020 0.000 0.232 279 N C -0.992 174.077 175.510 -0.735 0.000 0.913 279 N CA 1.376 54.158 53.050 -0.446 0.000 0.981 279 N CB -1.183 36.930 38.487 -0.624 0.000 1.077 279 N HN 0.406 nan 8.380 nan 0.000 0.589 280 F N -0.006 119.996 119.950 0.087 0.000 2.622 280 F HA 0.380 4.920 4.527 0.020 0.000 0.338 280 F C -1.731 174.147 175.800 0.130 0.000 1.334 280 F CA -1.723 56.340 58.000 0.104 0.000 1.179 280 F CB 1.567 40.632 39.000 0.108 0.000 1.471 280 F HN -0.230 nan 8.300 nan 0.000 0.576 281 P HA -0.188 nan 4.420 nan 0.000 0.216 281 P C 1.278 178.716 177.300 0.231 0.000 1.150 281 P CA 1.538 64.747 63.100 0.182 0.000 0.843 281 P CB 0.408 32.178 31.700 0.118 0.000 0.787 282 E N -1.534 118.828 120.200 0.270 0.000 2.150 282 E HA -0.101 4.261 4.350 0.020 0.000 0.193 282 E C 2.023 178.889 176.600 0.444 0.000 0.985 282 E CA 1.080 57.668 56.400 0.314 0.000 0.814 282 E CB -0.700 29.225 29.700 0.375 0.000 0.752 282 E HN 0.159 nan 8.360 nan 0.000 0.466 283 M N -0.152 119.725 119.600 0.462 0.000 2.175 283 M HA -0.015 4.478 4.480 0.020 0.000 0.264 283 M C 2.283 178.838 176.300 0.424 0.000 1.063 283 M CA 1.332 56.911 55.300 0.465 0.000 1.119 283 M CB -0.892 31.900 32.600 0.319 0.000 1.377 283 M HN 0.182 nan 8.290 nan 0.000 0.415 284 A N 0.135 123.161 122.820 0.343 0.000 1.877 284 A HA -0.147 4.185 4.320 0.020 0.000 0.216 284 A C 2.301 180.051 177.584 0.277 0.000 1.186 284 A CA 2.335 54.545 52.037 0.287 0.000 0.620 284 A CB -1.162 17.975 19.000 0.228 0.000 0.822 284 A HN 0.475 nan 8.150 nan 0.000 0.443 285 T N -1.475 113.235 114.554 0.261 0.000 2.684 285 T HA -0.213 4.150 4.350 0.020 0.000 0.267 285 T C 1.773 176.634 174.700 0.268 0.000 1.036 285 T CA 1.724 63.964 62.100 0.233 0.000 1.148 285 T CB -0.520 68.455 68.868 0.179 0.000 0.863 285 T HN 0.580 nan 8.240 nan 0.000 0.436 286 Y N 1.273 121.661 120.300 0.147 0.000 2.097 286 Y HA -0.179 4.383 4.550 0.019 0.000 0.282 286 Y C 2.213 178.255 175.900 0.237 0.000 1.152 286 Y CA 1.148 59.333 58.100 0.141 0.000 1.136 286 Y CB -0.430 38.150 38.460 0.200 0.000 0.975 286 Y HN 0.067 nan 8.280 nan 0.000 0.498 287 L N 0.822 122.330 121.223 0.475 0.000 2.056 287 L HA -0.131 4.221 4.340 0.020 0.000 0.207 287 L C 2.617 179.598 176.870 0.185 0.000 1.078 287 L CA 1.780 56.824 54.840 0.339 0.000 0.749 287 L CB -0.916 41.360 42.059 0.362 0.000 0.901 287 L HN 0.204 nan 8.230 nan 0.000 0.433 288 R N -2.049 118.568 120.500 0.195 0.000 2.081 288 R HA -0.258 4.095 4.340 0.020 0.000 0.235 288 R C 2.394 178.752 176.300 0.097 0.000 1.131 288 R CA 1.951 58.133 56.100 0.138 0.000 0.960 288 R CB -0.569 29.820 30.300 0.149 0.000 0.856 288 R HN 0.469 nan 8.270 nan 0.000 0.436 289 Y N 0.871 121.179 120.300 0.013 0.000 2.097 289 Y HA -0.267 4.293 4.550 0.018 0.000 0.282 289 Y C 2.058 177.899 175.900 -0.099 0.000 1.152 289 Y CA 2.081 60.162 58.100 -0.031 0.000 1.136 289 Y CB -0.356 38.114 38.460 0.016 0.000 0.975 289 Y HN 0.003 nan 8.280 nan 0.000 0.498 290 V N -0.886 118.985 119.914 -0.072 0.000 2.548 290 V HA -0.152 3.981 4.120 0.020 0.000 0.249 290 V C 2.235 178.236 176.094 -0.155 0.000 1.055 290 V CA 1.750 63.942 62.300 -0.180 0.000 1.065 290 V CB -0.719 30.988 31.823 -0.193 0.000 0.681 290 V HN 0.316 nan 8.190 nan 0.000 0.462 291 R N 0.757 121.210 120.500 -0.078 0.000 2.120 291 R HA -0.011 4.341 4.340 0.020 0.000 0.234 291 R C 2.333 178.585 176.300 -0.081 0.000 1.123 291 R CA 1.554 57.628 56.100 -0.044 0.000 0.975 291 R CB -0.360 29.950 30.300 0.017 0.000 0.866 291 R HN 0.548 nan 8.270 nan 0.000 0.446 292 R N 0.253 120.671 120.500 -0.137 0.000 2.317 292 R HA 0.197 4.549 4.340 0.020 0.000 0.208 292 R C 0.412 176.580 176.300 -0.220 0.000 0.914 292 R CA -0.183 55.825 56.100 -0.153 0.000 1.060 292 R CB 0.121 30.337 30.300 -0.139 0.000 1.015 292 R HN 0.051 nan 8.270 nan 0.000 0.498 293 L N 1.854 122.902 121.223 -0.291 0.000 2.485 293 L HA -0.033 4.319 4.340 0.020 0.000 0.275 293 L C 0.454 177.231 176.870 -0.155 0.000 1.207 293 L CA -0.024 54.642 54.840 -0.290 0.000 0.855 293 L CB 0.239 42.114 42.059 -0.307 0.000 1.114 293 L HN 0.070 nan 8.230 nan 0.000 0.485 294 D N 0.987 121.316 120.400 -0.119 0.000 2.382 294 D HA -0.090 4.562 4.640 0.020 0.000 0.240 294 D C 0.843 177.122 176.300 -0.036 0.000 1.146 294 D CA -0.104 53.873 54.000 -0.038 0.000 0.897 294 D CB 0.660 41.466 40.800 0.009 0.000 1.197 294 D HN 0.343 nan 8.370 nan 0.000 0.432 295 F N 2.250 122.094 119.950 -0.178 0.000 2.120 295 F HA -0.169 4.369 4.527 0.019 0.000 0.300 295 F C 1.223 176.749 175.800 -0.457 0.000 1.095 295 F CA 1.560 59.370 58.000 -0.316 0.000 1.249 295 F CB -0.225 38.502 39.000 -0.456 0.000 0.995 295 F HN 0.431 nan 8.300 nan 0.000 0.480 296 F N 0.174 119.930 119.950 -0.324 0.000 2.743 296 F HA 0.128 4.667 4.527 0.020 0.000 0.297 296 F C 1.140 176.723 175.800 -0.361 0.000 1.131 296 F CA 0.125 57.728 58.000 -0.662 0.000 1.426 296 F CB -0.727 38.038 39.000 -0.392 0.000 1.116 296 F HN -0.102 nan 8.300 nan 0.000 0.583 297 E N 2.135 122.287 120.200 -0.080 0.000 2.360 297 E HA -0.010 4.353 4.350 0.020 0.000 0.269 297 E C 0.036 176.603 176.600 -0.054 0.000 1.022 297 E CA -0.308 56.063 56.400 -0.048 0.000 0.887 297 E CB 0.566 30.218 29.700 -0.082 0.000 0.990 297 E HN -0.005 nan 8.360 nan 0.000 0.426 298 K N 5.643 126.046 120.400 0.005 0.000 2.349 298 K HA 0.180 4.513 4.320 0.020 0.000 0.288 298 K C -2.305 174.263 176.600 -0.053 0.000 1.058 298 K CA -1.664 54.640 56.287 0.029 0.000 0.953 298 K CB 0.546 33.113 32.500 0.113 0.000 0.997 298 K HN 0.262 nan 8.250 nan 0.000 0.477 299 P HA -0.048 nan 4.420 nan 0.000 0.269 299 P C -0.947 176.139 177.300 -0.356 0.000 1.209 299 P CA -0.128 62.794 63.100 -0.298 0.000 0.776 299 P CB 0.478 31.818 31.700 -0.600 0.000 0.876 300 D N 1.941 122.302 120.400 -0.065 0.000 2.470 300 D HA 0.022 4.674 4.640 0.020 0.000 0.226 300 D C 0.442 176.685 176.300 -0.094 0.000 1.196 300 D CA -0.056 53.916 54.000 -0.047 0.000 0.979 300 D CB -0.216 40.586 40.800 0.003 0.000 1.059 300 D HN 0.262 nan 8.370 nan 0.000 0.515 301 Y N 1.205 121.558 120.300 0.089 0.000 2.224 301 Y HA -0.160 4.403 4.550 0.022 0.000 0.289 301 Y C 2.034 177.949 175.900 0.026 0.000 1.146 301 Y CA 0.774 58.914 58.100 0.067 0.000 1.182 301 Y CB -0.016 38.493 38.460 0.082 0.000 0.983 301 Y HN 0.303 nan 8.280 nan 0.000 0.524 302 D N -0.822 119.686 120.400 0.181 0.000 2.097 302 D HA -0.234 4.418 4.640 0.020 0.000 0.195 302 D C 1.967 178.288 176.300 0.034 0.000 0.989 302 D CA 1.493 55.552 54.000 0.098 0.000 0.827 302 D CB -0.879 39.979 40.800 0.097 0.000 0.966 302 D HN 0.385 nan 8.370 nan 0.000 0.456 303 Y N 1.590 121.827 120.300 -0.106 0.000 2.114 303 Y HA -0.205 4.356 4.550 0.018 0.000 0.282 303 Y C 2.183 177.935 175.900 -0.247 0.000 1.165 303 Y CA 1.433 59.416 58.100 -0.195 0.000 1.148 303 Y CB -0.539 37.735 38.460 -0.310 0.000 0.972 303 Y HN -0.071 nan 8.280 nan 0.000 0.504 304 L N -0.389 120.576 121.223 -0.431 0.000 2.056 304 L HA -0.179 4.173 4.340 0.020 0.000 0.207 304 L C 2.718 179.336 176.870 -0.421 0.000 1.078 304 L CA 1.408 55.944 54.840 -0.507 0.000 0.749 304 L CB -0.566 41.374 42.059 -0.198 0.000 0.901 304 L HN 0.096 nan 8.230 nan 0.000 0.433 305 R N 0.240 120.643 120.500 -0.162 0.000 2.081 305 R HA -0.200 4.152 4.340 0.020 0.000 0.235 305 R C 2.354 178.585 176.300 -0.115 0.000 1.131 305 R CA 1.476 57.536 56.100 -0.068 0.000 0.960 305 R CB -0.174 30.135 30.300 0.016 0.000 0.856 305 R HN 0.249 nan 8.270 nan 0.000 0.436 306 K N 0.886 121.188 120.400 -0.163 0.000 2.155 306 K HA -0.070 4.262 4.320 0.020 0.000 0.203 306 K C 2.058 178.555 176.600 -0.170 0.000 1.052 306 K CA 0.694 56.907 56.287 -0.122 0.000 0.948 306 K CB 0.022 32.472 32.500 -0.085 0.000 0.728 306 K HN 0.101 nan 8.250 nan 0.000 0.448 307 L N 0.128 121.121 121.223 -0.384 0.000 2.021 307 L HA -0.240 4.112 4.340 0.020 0.000 0.215 307 L C 2.152 178.982 176.870 -0.068 0.000 1.074 307 L CA 1.463 56.089 54.840 -0.358 0.000 0.760 307 L CB -0.429 41.230 42.059 -0.666 0.000 0.889 307 L HN 0.196 nan 8.230 nan 0.000 0.433 308 F N -0.521 119.400 119.950 -0.049 0.000 2.335 308 F HA -0.086 4.453 4.527 0.019 0.000 0.296 308 F C 2.881 178.701 175.800 0.034 0.000 1.091 308 F CA 1.250 59.240 58.000 -0.016 0.000 1.399 308 F CB -1.565 37.386 39.000 -0.082 0.000 1.067 308 F HN 0.174 nan 8.300 nan 0.000 0.520 309 T N -2.542 112.113 114.554 0.169 0.000 2.857 309 T HA -0.131 4.231 4.350 0.020 0.000 0.266 309 T C 1.560 176.363 174.700 0.171 0.000 1.048 309 T CA 1.489 63.672 62.100 0.139 0.000 1.139 309 T CB -0.415 68.485 68.868 0.053 0.000 0.874 309 T HN 0.012 nan 8.240 nan 0.000 0.455 310 D N 1.231 121.695 120.400 0.108 0.000 2.117 310 D HA -0.015 4.638 4.640 0.020 0.000 0.197 310 D C 2.030 178.389 176.300 0.097 0.000 0.987 310 D CA 0.756 54.806 54.000 0.082 0.000 0.829 310 D CB -0.546 40.278 40.800 0.041 0.000 0.961 310 D HN 0.298 nan 8.370 nan 0.000 0.460 311 L N 0.011 121.316 121.223 0.137 0.000 2.012 311 L HA -0.139 4.213 4.340 0.020 0.000 0.210 311 L C 2.128 179.056 176.870 0.097 0.000 1.073 311 L CA 1.497 56.412 54.840 0.125 0.000 0.748 311 L CB -0.911 41.271 42.059 0.205 0.000 0.891 311 L HN -0.046 nan 8.230 nan 0.000 0.431 312 F N 0.680 120.651 119.950 0.036 0.000 2.091 312 F HA -0.292 4.247 4.527 0.019 0.000 0.299 312 F C 2.229 177.990 175.800 -0.066 0.000 1.103 312 F CA 2.225 60.254 58.000 0.048 0.000 1.228 312 F CB -0.381 38.684 39.000 0.110 0.000 0.984 312 F HN 0.251 nan 8.300 nan 0.000 0.477 313 D N -0.347 120.140 120.400 0.145 0.000 2.117 313 D HA -0.202 4.451 4.640 0.020 0.000 0.197 313 D C 2.309 178.550 176.300 -0.098 0.000 0.987 313 D CA 1.335 55.350 54.000 0.025 0.000 0.829 313 D CB -0.525 40.320 40.800 0.073 0.000 0.961 313 D HN 0.277 nan 8.370 nan 0.000 0.460 314 R N 0.800 121.245 120.500 -0.091 0.000 2.120 314 R HA -0.083 4.269 4.340 0.020 0.000 0.234 314 R C 1.583 177.746 176.300 -0.228 0.000 1.123 314 R CA 1.075 57.104 56.100 -0.119 0.000 0.975 314 R CB 0.203 30.461 30.300 -0.070 0.000 0.866 314 R HN -0.077 nan 8.270 nan 0.000 0.446 315 K N -0.638 119.516 120.400 -0.410 0.000 2.418 315 K HA 0.081 4.413 4.320 0.020 0.000 0.195 315 K C 0.908 177.089 176.600 -0.698 0.000 1.035 315 K CA 0.914 56.786 56.287 -0.691 0.000 1.003 315 K CB 0.397 32.094 32.500 -1.338 0.000 0.793 315 K HN 0.487 nan 8.250 nan 0.000 0.494 316 G N 1.510 110.015 108.800 -0.493 0.000 2.147 316 G HA2 -0.256 3.717 3.960 0.020 0.000 0.244 316 G HA3 -0.256 3.717 3.960 0.020 0.000 0.244 316 G C -0.324 174.406 174.900 -0.283 0.000 1.005 316 G CA -0.089 44.830 45.100 -0.301 0.000 0.713 316 G HN 0.131 nan 8.290 nan 0.000 0.515 317 Y N -0.190 119.811 120.300 -0.498 0.000 2.397 317 Y HA 0.631 5.193 4.550 0.020 0.000 0.335 317 Y C 1.069 176.652 175.900 -0.529 0.000 1.213 317 Y CA -1.030 56.606 58.100 -0.774 0.000 1.391 317 Y CB 0.541 37.989 38.460 -1.687 0.000 1.293 317 Y HN 0.080 nan 8.280 nan 0.000 0.557 318 M N 3.211 122.752 119.600 -0.099 0.000 2.336 318 M HA 0.187 4.679 4.480 0.020 0.000 0.342 318 M C -0.735 175.731 176.300 0.276 0.000 1.128 318 M CA -0.721 54.654 55.300 0.125 0.000 1.016 318 M CB 0.860 33.495 32.600 0.057 0.000 1.665 318 M HN 0.674 nan 8.290 nan 0.000 0.445 319 F N 4.235 124.370 119.950 0.309 0.000 2.651 319 F HA 0.036 4.575 4.527 0.020 0.000 0.347 319 F C 0.576 176.271 175.800 -0.175 0.000 1.284 319 F CA -0.171 57.826 58.000 -0.005 0.000 1.175 319 F CB -0.089 38.750 39.000 -0.268 0.000 1.542 319 F HN 0.580 nan 8.300 nan 0.000 0.661 320 D N 1.572 121.978 120.400 0.011 0.000 2.469 320 D HA -0.014 4.639 4.640 0.020 0.000 0.215 320 D C 0.210 176.539 176.300 0.048 0.000 1.154 320 D CA -0.222 53.808 54.000 0.050 0.000 0.832 320 D CB -0.656 40.148 40.800 0.007 0.000 1.008 320 D HN 0.448 nan 8.370 nan 0.000 0.506 321 Y N 0.147 120.304 120.300 -0.238 0.000 4.324 321 Y HA -0.222 4.340 4.550 0.021 0.000 0.224 321 Y C -0.169 175.360 175.900 -0.618 0.000 1.113 321 Y CA 0.558 58.325 58.100 -0.555 0.000 1.887 321 Y CB -2.157 36.180 38.460 -0.204 0.000 1.602 321 Y HN 0.139 nan 8.280 nan 0.000 0.654 322 E N 0.948 120.904 120.200 -0.407 0.000 1.979 322 E HA 0.114 4.476 4.350 0.020 0.000 0.285 322 E C -0.098 176.202 176.600 -0.500 0.000 1.188 322 E CA -0.141 56.057 56.400 -0.337 0.000 1.214 322 E CB -0.410 29.158 29.700 -0.220 0.000 1.210 322 E HN 0.354 nan 8.360 nan 0.000 0.477 323 Y N 0.635 120.564 120.300 -0.618 0.000 2.459 323 Y HA -0.080 4.481 4.550 0.020 0.000 0.349 323 Y C 1.767 177.144 175.900 -0.872 0.000 1.266 323 Y CA -0.046 57.428 58.100 -1.043 0.000 1.483 323 Y CB 0.438 37.636 38.460 -2.102 0.000 1.362 323 Y HN 0.205 nan 8.280 nan 0.000 0.628 324 D N 0.516 120.559 120.400 -0.595 0.000 2.221 324 D HA -0.197 4.455 4.640 0.020 0.000 0.204 324 D C 1.685 177.933 176.300 -0.087 0.000 0.982 324 D CA 1.587 55.440 54.000 -0.245 0.000 0.857 324 D CB -0.413 40.360 40.800 -0.044 0.000 0.934 324 D HN 0.820 nan 8.370 nan 0.000 0.475 325 W N 0.411 121.717 121.300 0.010 0.000 3.047 325 W HA 0.206 4.878 4.660 0.020 0.000 0.250 325 W C 0.304 176.845 176.519 0.038 0.000 1.314 325 W CA -0.587 56.774 57.345 0.027 0.000 1.540 325 W CB -0.402 29.062 29.460 0.006 0.000 1.127 325 W HN -0.301 nan 8.180 nan 0.000 0.679 326 I N 2.831 123.378 120.570 -0.039 0.000 2.618 326 I HA 0.179 4.361 4.170 0.020 0.000 0.284 326 I C 1.623 177.770 176.117 0.050 0.000 1.146 326 I CA 1.365 62.687 61.300 0.037 0.000 1.425 326 I CB -0.080 37.885 38.000 -0.058 0.000 1.383 326 I HN 0.602 nan 8.210 nan 0.000 0.562 327 G N 6.015 114.860 108.800 0.075 0.000 2.217 327 G HA2 -0.228 3.744 3.960 0.020 0.000 0.246 327 G HA3 -0.228 3.744 3.960 0.020 0.000 0.246 327 G C 0.511 175.453 174.900 0.069 0.000 0.990 327 G CA -0.255 44.878 45.100 0.055 0.000 0.627 327 G HN 0.550 nan 8.290 nan 0.000 0.522 328 K N -0.075 120.388 120.400 0.104 0.000 2.109 328 K HA 0.533 4.865 4.320 0.020 0.000 0.243 328 K C 0.068 176.721 176.600 0.089 0.000 1.006 328 K CA -0.765 55.581 56.287 0.099 0.000 0.917 328 K CB 0.704 33.282 32.500 0.131 0.000 1.081 328 K HN 0.079 nan 8.250 nan 0.000 0.468 329 Q N 2.072 121.910 119.800 0.064 0.000 2.344 329 Q HA 0.160 4.512 4.340 0.020 0.000 0.253 329 Q C -1.155 174.872 176.000 0.044 0.000 1.050 329 Q CA 0.213 56.044 55.803 0.047 0.000 0.912 329 Q CB -0.068 28.688 28.738 0.031 0.000 1.258 329 Q HN 0.371 nan 8.270 nan 0.000 0.443 330 L N 6.741 127.991 121.223 0.045 0.000 2.290 330 L HA 0.457 4.809 4.340 0.020 0.000 0.284 330 L C -1.729 175.140 176.870 -0.001 0.000 1.078 330 L CA -2.176 52.676 54.840 0.021 0.000 0.815 330 L CB 0.771 42.849 42.059 0.031 0.000 1.162 330 L HN 0.564 nan 8.230 nan 0.000 0.435 331 P HA 0.077 nan 4.420 nan 0.000 0.268 331 P C -0.458 176.822 177.300 -0.033 0.000 1.208 331 P CA -0.069 63.017 63.100 -0.025 0.000 0.777 331 P CB 0.692 32.374 31.700 -0.030 0.000 0.875 332 T N 0.623 115.155 114.554 -0.036 0.000 2.933 332 T HA 0.456 4.818 4.350 0.020 0.000 0.305 332 T C -1.882 172.781 174.700 -0.061 0.000 1.092 332 T CA -1.490 60.583 62.100 -0.046 0.000 1.008 332 T CB 0.976 69.819 68.868 -0.041 0.000 1.102 332 T HN 0.234 nan 8.240 nan 0.000 0.469 333 P HA 0.170 nan 4.420 nan 0.000 0.227 333 P C 0.380 177.595 177.300 -0.142 0.000 1.161 333 P CA 0.325 63.373 63.100 -0.087 0.000 0.788 333 P CB 0.134 31.791 31.700 -0.072 0.000 0.822 334 V N 0.000 119.800 119.914 -0.189 0.000 2.409 334 V HA 0.000 4.132 4.120 0.020 0.000 0.244 334 V CA 0.000 62.114 62.300 -0.309 0.000 1.235 334 V CB 0.000 31.497 31.823 -0.543 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556