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 1a48_1_A DATA FIRST_RESID 2 DATA SEQUENCE SITKTELDGI LPLVARGKVR DIYEVDAGTL LFVATDRISA YDVIMENSIP DATA SEQUENCE EKGILLTKLS EFWFKFLSND VRNHLVDIAP GKTIFDYLPA KLSEPKYKTQ DATA SEQUENCE LEDRSLLVHK HKLIPLEVIV RGYITGSAWK EYVKTGTVHG LKQPQGLKES DATA SEQUENCE QEFPEPIFTP STXXXXXXXD ENISPAQAAE LVGEDLSRRV AELAVKLYSK DATA SEQUENCE CKDYAKEKGI IIADTKFEFG IDEKTNEIIL VDEVLTPDSS RFWNGASYKV DATA SEQUENCE GESQDSYDKQ FLRDWLTANK LNGVNGVKMP QDIVDRTRAK YIEAYETLTG DATA SEQUENCE SKWSH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.618 174.600 0.031 0.000 1.055 2 S CA 0.000 58.220 58.200 0.034 0.000 1.107 2 S CB 0.000 63.217 63.200 0.028 0.000 0.593 3 I N 4.286 124.874 120.570 0.031 0.000 2.410 3 I HA 0.350 4.524 4.170 0.007 0.000 0.286 3 I C 1.053 177.188 176.117 0.030 0.000 1.009 3 I CA -0.240 61.081 61.300 0.036 0.000 1.111 3 I CB 1.062 39.091 38.000 0.047 0.000 1.262 3 I HN 0.756 nan 8.210 nan 0.000 0.443 4 T N 4.509 119.082 114.554 0.031 0.000 3.039 4 T HA 0.154 4.508 4.350 0.007 0.000 0.250 4 T C 0.760 175.480 174.700 0.033 0.000 1.052 4 T CA 0.539 62.655 62.100 0.027 0.000 1.125 4 T CB 0.671 69.554 68.868 0.025 0.000 0.908 4 T HN 0.367 nan 8.240 nan 0.000 0.473 5 K N 2.223 122.650 120.400 0.045 0.000 2.543 5 K HA 0.325 4.650 4.320 0.007 0.000 0.255 5 K C -1.143 175.507 176.600 0.085 0.000 0.934 5 K CA -0.413 55.908 56.287 0.057 0.000 0.810 5 K CB 2.018 34.547 32.500 0.049 0.000 1.315 5 K HN 0.174 nan 8.250 nan 0.000 0.433 6 T N 0.272 114.899 114.554 0.122 0.000 2.889 6 T HA 0.371 4.725 4.350 0.007 0.000 0.291 6 T C -0.324 174.484 174.700 0.179 0.000 0.995 6 T CA -0.680 61.518 62.100 0.163 0.000 1.092 6 T CB 1.161 70.174 68.868 0.242 0.000 0.954 6 T HN 0.369 nan 8.240 nan 0.000 0.506 7 E N 3.089 123.386 120.200 0.161 0.000 2.325 7 E HA 0.251 4.605 4.350 0.007 0.000 0.248 7 E C -0.090 176.630 176.600 0.200 0.000 0.912 7 E CA -0.413 56.084 56.400 0.162 0.000 0.782 7 E CB 1.573 31.350 29.700 0.128 0.000 1.264 7 E HN 0.646 nan 8.360 nan 0.000 0.417 8 L N 1.040 122.332 121.223 0.115 0.000 2.769 8 L HA 0.116 4.461 4.340 0.007 0.000 0.240 8 L C -0.193 176.627 176.870 -0.083 0.000 1.163 8 L CA -0.211 54.595 54.840 -0.058 0.000 0.962 8 L CB -0.043 41.811 42.059 -0.340 0.000 1.258 8 L HN 0.356 nan 8.230 nan 0.000 0.513 9 D N 1.545 121.988 120.400 0.072 0.000 2.737 9 D HA -0.210 4.434 4.640 0.007 0.000 0.233 9 D C 1.339 177.643 176.300 0.008 0.000 1.155 9 D CA 1.203 55.242 54.000 0.064 0.000 0.667 9 D CB -1.057 39.820 40.800 0.128 0.000 1.060 9 D HN 0.649 nan 8.370 nan 0.000 0.427 10 G N -0.522 108.286 108.800 0.013 0.000 2.179 10 G HA2 -0.389 3.576 3.960 0.007 0.000 0.257 10 G HA3 -0.389 3.576 3.960 0.007 0.000 0.257 10 G C 1.285 176.164 174.900 -0.035 0.000 1.010 10 G CA 0.486 45.593 45.100 0.012 0.000 0.736 10 G HN 0.565 nan 8.290 nan 0.000 0.513 11 I N -1.481 119.017 120.570 -0.119 0.000 2.286 11 I HA -0.022 4.152 4.170 0.007 0.000 0.248 11 I C 0.891 176.950 176.117 -0.096 0.000 1.115 11 I CA 0.956 62.162 61.300 -0.156 0.000 1.392 11 I CB -0.147 37.667 38.000 -0.310 0.000 1.065 11 I HN 0.147 nan 8.210 nan 0.000 0.418 12 L N 0.399 121.579 121.223 -0.073 0.000 2.401 12 L HA 0.485 4.829 4.340 0.007 0.000 0.266 12 L C -2.466 174.502 176.870 0.163 0.000 0.991 12 L CA -2.238 52.617 54.840 0.024 0.000 0.818 12 L CB 1.258 43.304 42.059 -0.021 0.000 1.321 12 L HN -0.234 nan 8.230 nan 0.000 0.413 13 P HA 0.188 nan 4.420 nan 0.000 0.275 13 P C -0.578 176.810 177.300 0.147 0.000 1.227 13 P CA -0.437 62.739 63.100 0.127 0.000 0.781 13 P CB 0.894 32.632 31.700 0.063 0.000 0.906 14 L N 3.806 125.047 121.223 0.029 0.000 2.319 14 L HA 0.059 4.403 4.340 0.007 0.000 0.280 14 L C 1.273 178.050 176.870 -0.156 0.000 1.099 14 L CA -0.167 54.541 54.840 -0.220 0.000 0.828 14 L CB 1.361 43.302 42.059 -0.196 0.000 1.150 14 L HN 0.193 nan 8.230 nan 0.000 0.442 15 V N 4.476 124.271 119.914 -0.198 0.000 2.492 15 V HA 0.244 4.369 4.120 0.007 0.000 0.241 15 V C 0.602 176.613 176.094 -0.137 0.000 1.041 15 V CA 1.085 63.313 62.300 -0.121 0.000 1.057 15 V CB 0.320 32.094 31.823 -0.083 0.000 0.711 15 V HN 0.856 nan 8.190 nan 0.000 0.468 16 A N -0.460 122.238 122.820 -0.203 0.000 2.599 16 A HA 0.704 5.028 4.320 0.007 0.000 0.294 16 A C -0.972 176.487 177.584 -0.208 0.000 1.055 16 A CA -0.703 51.230 52.037 -0.175 0.000 0.683 16 A CB 1.227 20.137 19.000 -0.149 0.000 1.278 16 A HN 0.166 nan 8.150 nan 0.000 0.412 17 R N 1.074 121.486 120.500 -0.148 0.000 2.320 17 R HA 0.508 4.852 4.340 0.007 0.000 0.319 17 R C 0.498 176.742 176.300 -0.093 0.000 0.969 17 R CA -0.048 55.977 56.100 -0.124 0.000 0.857 17 R CB 1.881 32.129 30.300 -0.086 0.000 1.160 17 R HN 0.952 nan 8.270 nan 0.000 0.491 18 G N 1.129 109.871 108.800 -0.097 0.000 2.543 18 G HA2 0.052 4.017 3.960 0.007 0.000 0.267 18 G HA3 0.052 4.017 3.960 0.007 0.000 0.267 18 G C 0.646 175.519 174.900 -0.045 0.000 1.406 18 G CA -0.358 44.700 45.100 -0.071 0.000 1.048 18 G HN 0.286 nan 8.290 nan 0.000 0.548 19 K N -1.327 119.053 120.400 -0.033 0.000 2.063 19 K HA -0.042 4.282 4.320 0.007 0.000 0.208 19 K C 2.166 178.753 176.600 -0.021 0.000 1.048 19 K CA 1.008 57.284 56.287 -0.019 0.000 0.928 19 K CB -0.531 31.961 32.500 -0.014 0.000 0.713 19 K HN 0.219 nan 8.250 nan 0.000 0.442 20 V N -0.814 119.082 119.914 -0.031 0.000 3.371 20 V HA 0.124 4.249 4.120 0.007 0.000 0.246 20 V C 0.258 176.332 176.094 -0.033 0.000 1.303 20 V CA -0.101 62.180 62.300 -0.031 0.000 1.156 20 V CB 0.365 32.167 31.823 -0.036 0.000 0.929 20 V HN 0.046 nan 8.190 nan 0.000 0.459 21 R N 1.258 121.727 120.500 -0.052 0.000 2.407 21 R HA 0.529 4.873 4.340 0.007 0.000 0.303 21 R C -1.306 174.927 176.300 -0.112 0.000 0.981 21 R CA -0.251 55.805 56.100 -0.074 0.000 0.905 21 R CB 0.929 31.155 30.300 -0.123 0.000 1.099 21 R HN 0.148 nan 8.270 nan 0.000 0.459 22 D N 2.834 123.180 120.400 -0.090 0.000 2.303 22 D HA 0.339 4.984 4.640 0.007 0.000 0.236 22 D C -0.351 175.826 176.300 -0.204 0.000 1.068 22 D CA -0.162 53.754 54.000 -0.140 0.000 0.830 22 D CB 1.347 42.132 40.800 -0.025 0.000 1.109 22 D HN 0.307 nan 8.370 nan 0.000 0.496 23 I N 2.565 122.918 120.570 -0.363 0.000 2.406 23 I HA 0.301 4.475 4.170 0.007 0.000 0.290 23 I C -0.745 175.146 176.117 -0.377 0.000 0.999 23 I CA -0.855 60.257 61.300 -0.313 0.000 1.124 23 I CB 0.900 38.648 38.000 -0.420 0.000 1.289 23 I HN 0.169 nan 8.210 nan 0.000 0.441 24 Y N 3.460 123.761 120.300 0.001 0.000 2.487 24 Y HA 0.396 4.951 4.550 0.008 0.000 0.337 24 Y C 0.215 176.134 175.900 0.032 0.000 1.076 24 Y CA -0.817 57.289 58.100 0.011 0.000 1.115 24 Y CB 1.458 39.922 38.460 0.008 0.000 1.235 24 Y HN 0.464 nan 8.280 nan 0.000 0.468 25 E N 0.999 121.304 120.200 0.175 0.000 2.174 25 E HA 0.350 4.704 4.350 0.007 0.000 0.282 25 E C -0.494 176.166 176.600 0.100 0.000 0.992 25 E CA -0.194 56.273 56.400 0.112 0.000 0.803 25 E CB 1.189 30.931 29.700 0.070 0.000 1.090 25 E HN 0.628 nan 8.360 nan 0.000 0.396 26 V N 3.814 123.770 119.914 0.071 0.000 2.426 26 V HA -0.001 4.123 4.120 0.007 0.000 0.242 26 V C 0.365 176.476 176.094 0.028 0.000 1.036 26 V CA 1.605 63.929 62.300 0.040 0.000 1.044 26 V CB -0.331 31.506 31.823 0.023 0.000 0.688 26 V HN 0.854 nan 8.190 nan 0.000 0.462 27 D N -2.763 117.655 120.400 0.029 0.000 2.838 27 D HA 0.424 5.068 4.640 0.007 0.000 0.334 27 D C 0.762 177.077 176.300 0.025 0.000 1.315 27 D CA 0.088 54.102 54.000 0.023 0.000 0.917 27 D CB 0.877 41.689 40.800 0.019 0.000 1.435 27 D HN -0.003 nan 8.370 nan 0.000 0.517 28 A N -0.766 122.066 122.820 0.020 0.000 2.024 28 A HA 0.220 4.544 4.320 0.007 0.000 0.220 28 A C 1.709 179.304 177.584 0.018 0.000 1.164 28 A CA 1.966 54.014 52.037 0.019 0.000 0.643 28 A CB -1.100 17.908 19.000 0.014 0.000 0.806 28 A HN 0.726 nan 8.150 nan 0.000 0.451 29 G N -2.034 106.778 108.800 0.021 0.000 3.519 29 G HA2 0.433 4.398 3.960 0.007 0.000 0.269 29 G HA3 0.433 4.398 3.960 0.007 0.000 0.269 29 G C -0.005 174.912 174.900 0.028 0.000 1.028 29 G CA 0.587 45.698 45.100 0.019 0.000 0.809 29 G HN 0.298 nan 8.290 nan 0.000 0.521 30 T N 0.795 115.360 114.554 0.019 0.000 2.916 30 T HA 0.634 4.988 4.350 0.007 0.000 0.298 30 T C -0.665 174.044 174.700 0.015 0.000 1.031 30 T CA -0.367 61.725 62.100 -0.012 0.000 0.993 30 T CB 2.402 71.255 68.868 -0.025 0.000 1.045 30 T HN -0.020 nan 8.240 nan 0.000 0.454 31 L N 2.150 123.380 121.223 0.012 0.000 2.303 31 L HA 0.754 5.098 4.340 0.007 0.000 0.266 31 L C -1.159 175.772 176.870 0.103 0.000 1.011 31 L CA -1.325 53.581 54.840 0.111 0.000 0.818 31 L CB 1.810 44.022 42.059 0.255 0.000 1.326 31 L HN 0.393 nan 8.230 nan 0.000 0.435 32 L N 1.267 122.621 121.223 0.219 0.000 2.343 32 L HA 0.543 4.887 4.340 0.007 0.000 0.278 32 L C -1.359 175.756 176.870 0.408 0.000 0.996 32 L CA 0.060 55.029 54.840 0.216 0.000 0.831 32 L CB 0.979 43.132 42.059 0.156 0.000 1.232 32 L HN 0.153 nan 8.230 nan 0.000 0.413 33 F N 5.214 125.177 119.950 0.022 0.000 2.391 33 F HA 0.479 5.009 4.527 0.006 0.000 0.359 33 F C 0.074 175.911 175.800 0.062 0.000 1.122 33 F CA -0.809 57.219 58.000 0.047 0.000 1.120 33 F CB 1.551 40.578 39.000 0.043 0.000 1.142 33 F HN 0.097 nan 8.300 nan 0.000 0.483 34 V N 4.011 124.047 119.914 0.204 0.000 2.347 34 V HA 0.597 4.722 4.120 0.007 0.000 0.280 34 V C 0.203 176.358 176.094 0.102 0.000 1.021 34 V CA -1.113 61.281 62.300 0.156 0.000 0.847 34 V CB 1.030 32.965 31.823 0.186 0.000 0.990 34 V HN 0.828 nan 8.190 nan 0.000 0.444 35 A N 4.237 127.111 122.820 0.090 0.000 2.347 35 A HA 0.622 4.946 4.320 0.007 0.000 0.287 35 A C 0.777 178.374 177.584 0.023 0.000 1.199 35 A CA -0.041 52.023 52.037 0.045 0.000 0.851 35 A CB 0.144 19.165 19.000 0.034 0.000 1.118 35 A HN 0.944 nan 8.150 nan 0.000 0.525 36 T N -0.524 114.036 114.554 0.010 0.000 2.814 36 T HA 0.330 4.685 4.350 0.007 0.000 0.284 36 T C 0.067 174.751 174.700 -0.026 0.000 0.998 36 T CA -0.187 61.917 62.100 0.007 0.000 0.935 36 T CB 0.585 69.462 68.868 0.015 0.000 1.167 36 T HN 0.393 nan 8.240 nan 0.000 0.545 37 D N -0.284 120.104 120.400 -0.021 0.000 2.328 37 D HA 0.164 4.808 4.640 0.007 0.000 0.221 37 D C 0.652 176.932 176.300 -0.033 0.000 1.072 37 D CA -0.036 53.939 54.000 -0.042 0.000 0.850 37 D CB -0.018 40.770 40.800 -0.019 0.000 0.922 37 D HN 0.395 nan 8.370 nan 0.000 0.516 38 R N 0.538 121.025 120.500 -0.021 0.000 2.694 38 R HA 0.421 4.766 4.340 0.007 0.000 0.268 38 R C 0.161 176.451 176.300 -0.015 0.000 1.061 38 R CA 0.096 56.191 56.100 -0.008 0.000 1.133 38 R CB 1.309 31.608 30.300 -0.002 0.000 1.020 38 R HN 0.079 nan 8.270 nan 0.000 0.475 39 I N -0.226 120.349 120.570 0.009 0.000 2.686 39 I HA 0.221 4.395 4.170 0.007 0.000 0.295 39 I C -1.023 175.113 176.117 0.032 0.000 1.114 39 I CA -0.355 60.960 61.300 0.024 0.000 1.038 39 I CB 2.406 40.443 38.000 0.061 0.000 1.238 39 I HN 0.497 nan 8.210 nan 0.000 0.420 40 S N 4.649 120.363 115.700 0.024 0.000 2.532 40 S HA 0.948 5.422 4.470 0.007 0.000 0.301 40 S C -1.065 173.532 174.600 -0.004 0.000 1.083 40 S CA -0.318 57.894 58.200 0.019 0.000 1.025 40 S CB 1.663 64.866 63.200 0.004 0.000 1.056 40 S HN 0.782 nan 8.310 nan 0.000 0.494 41 A N 2.319 125.134 122.820 -0.009 0.000 2.488 41 A HA 0.640 4.964 4.320 0.007 0.000 0.295 41 A C -1.251 176.296 177.584 -0.061 0.000 1.045 41 A CA -0.534 51.419 52.037 -0.141 0.000 0.703 41 A CB 0.279 19.216 19.000 -0.106 0.000 1.271 41 A HN 1.170 nan 8.150 nan 0.000 0.400 42 Y N 1.043 121.373 120.300 0.050 0.000 3.825 42 Y HA -0.256 4.298 4.550 0.007 0.000 0.221 42 Y C 0.649 176.570 175.900 0.034 0.000 1.195 42 Y CA 1.359 59.484 58.100 0.040 0.000 1.699 42 Y CB -2.078 36.405 38.460 0.037 0.000 1.531 42 Y HN 0.945 nan 8.280 nan 0.000 0.640 43 D N -2.943 117.525 120.400 0.114 0.000 3.077 43 D HA -0.145 4.499 4.640 0.007 0.000 0.212 43 D C -0.271 176.073 176.300 0.074 0.000 1.125 43 D CA 1.098 55.146 54.000 0.080 0.000 0.970 43 D CB -1.187 39.661 40.800 0.080 0.000 1.110 43 D HN 0.279 nan 8.370 nan 0.000 0.419 44 V N 0.976 120.944 119.914 0.090 0.000 2.680 44 V HA 0.482 4.607 4.120 0.007 0.000 0.309 44 V C 0.715 176.851 176.094 0.070 0.000 1.052 44 V CA -0.804 61.545 62.300 0.081 0.000 0.908 44 V CB 2.353 34.240 31.823 0.107 0.000 1.001 44 V HN -0.008 nan 8.190 nan 0.000 0.431 45 I N 4.992 125.595 120.570 0.056 0.000 2.395 45 I HA 0.276 4.450 4.170 0.007 0.000 0.289 45 I C 0.287 176.442 176.117 0.063 0.000 1.023 45 I CA -0.246 61.083 61.300 0.048 0.000 1.350 45 I CB 1.181 39.201 38.000 0.032 0.000 1.409 45 I HN 0.411 nan 8.210 nan 0.000 0.507 46 M N 3.982 123.622 119.600 0.067 0.000 2.228 46 M HA 0.098 4.583 4.480 0.007 0.000 0.326 46 M C 1.247 177.584 176.300 0.061 0.000 1.122 46 M CA 0.001 55.349 55.300 0.080 0.000 1.161 46 M CB 0.491 33.141 32.600 0.083 0.000 1.437 46 M HN 0.497 nan 8.290 nan 0.000 0.465 47 E N 1.331 121.569 120.200 0.064 0.000 2.107 47 E HA -0.061 4.293 4.350 0.007 0.000 0.191 47 E C 0.241 176.863 176.600 0.037 0.000 0.982 47 E CA 0.896 57.326 56.400 0.049 0.000 0.809 47 E CB 0.007 29.739 29.700 0.053 0.000 0.756 47 E HN 0.710 nan 8.360 nan 0.000 0.459 48 N N -0.871 117.849 118.700 0.032 0.000 2.518 48 N HA 0.183 4.928 4.740 0.007 0.000 0.284 48 N C -0.363 175.159 175.510 0.020 0.000 1.230 48 N CA -0.517 52.545 53.050 0.020 0.000 0.941 48 N CB 1.062 39.553 38.487 0.007 0.000 1.219 48 N HN -0.336 nan 8.380 nan 0.000 0.560 49 S N -0.755 114.954 115.700 0.015 0.000 2.690 49 S HA 0.553 5.027 4.470 0.007 0.000 0.291 49 S C -0.229 174.381 174.600 0.017 0.000 1.138 49 S CA -0.746 57.462 58.200 0.015 0.000 1.013 49 S CB 0.428 63.636 63.200 0.013 0.000 1.053 49 S HN 0.415 nan 8.310 nan 0.000 0.539 50 I N 3.510 124.092 120.570 0.020 0.000 2.337 50 I HA 0.312 4.487 4.170 0.007 0.000 0.285 50 I C -2.518 173.609 176.117 0.017 0.000 1.041 50 I CA -2.897 58.426 61.300 0.038 0.000 1.199 50 I CB 0.360 38.415 38.000 0.091 0.000 1.370 50 I HN 0.220 nan 8.210 nan 0.000 0.470 51 P HA 0.021 nan 4.420 nan 0.000 0.261 51 P C 0.295 177.616 177.300 0.034 0.000 1.183 51 P CA 0.539 63.662 63.100 0.039 0.000 0.761 51 P CB 0.247 31.983 31.700 0.060 0.000 0.785 52 E N 0.355 120.567 120.200 0.020 0.000 3.496 52 E HA -0.344 4.010 4.350 0.007 0.000 0.300 52 E C 1.173 177.681 176.600 -0.155 0.000 0.877 52 E CA 1.015 57.408 56.400 -0.011 0.000 1.050 52 E CB -1.344 28.415 29.700 0.099 0.000 1.532 52 E HN 0.555 nan 8.360 nan 0.000 0.447 53 K N 0.978 121.272 120.400 -0.177 0.000 2.044 53 K HA -0.204 4.120 4.320 0.007 0.000 0.210 53 K C 2.182 178.587 176.600 -0.325 0.000 1.049 53 K CA 2.084 58.159 56.287 -0.354 0.000 0.927 53 K CB -0.439 31.826 32.500 -0.391 0.000 0.713 53 K HN 0.275 nan 8.250 nan 0.000 0.443 54 G N 0.925 109.613 108.800 -0.187 0.000 2.422 54 G HA2 -0.172 3.793 3.960 0.007 0.000 0.218 54 G HA3 -0.172 3.793 3.960 0.007 0.000 0.218 54 G C 1.482 176.322 174.900 -0.099 0.000 1.140 54 G CA 0.762 45.790 45.100 -0.121 0.000 0.775 54 G HN 0.295 nan 8.290 nan 0.000 0.545 55 I N 0.129 120.633 120.570 -0.109 0.000 2.233 55 I HA -0.071 4.103 4.170 0.007 0.000 0.243 55 I C 2.660 178.631 176.117 -0.242 0.000 1.093 55 I CA 0.553 61.798 61.300 -0.092 0.000 1.380 55 I CB -0.186 37.821 38.000 0.011 0.000 1.067 55 I HN 0.115 nan 8.210 nan 0.000 0.413 56 L N -0.166 120.790 121.223 -0.444 0.000 2.012 56 L HA -0.244 4.100 4.340 0.007 0.000 0.210 56 L C 2.463 179.164 176.870 -0.281 0.000 1.073 56 L CA 1.128 55.610 54.840 -0.597 0.000 0.748 56 L CB -0.557 41.118 42.059 -0.640 0.000 0.891 56 L HN 0.225 nan 8.230 nan 0.000 0.431 57 L N -0.744 120.351 121.223 -0.214 0.000 2.141 57 L HA -0.149 4.196 4.340 0.007 0.000 0.209 57 L C 2.580 179.452 176.870 0.003 0.000 1.094 57 L CA 1.787 56.570 54.840 -0.095 0.000 0.763 57 L CB -1.278 40.688 42.059 -0.155 0.000 0.908 57 L HN 0.215 nan 8.230 nan 0.000 0.437 58 T N -0.807 113.748 114.554 0.002 0.000 2.674 58 T HA -0.192 4.162 4.350 0.007 0.000 0.265 58 T C 1.936 176.703 174.700 0.112 0.000 1.039 58 T CA 1.344 63.487 62.100 0.072 0.000 1.150 58 T CB -0.069 68.838 68.868 0.066 0.000 0.864 58 T HN 0.268 nan 8.240 nan 0.000 0.427 59 K N 0.488 120.935 120.400 0.077 0.000 2.097 59 K HA 0.013 4.337 4.320 0.007 0.000 0.206 59 K C 2.154 178.905 176.600 0.251 0.000 1.049 59 K CA 0.732 57.119 56.287 0.167 0.000 0.933 59 K CB -0.298 32.276 32.500 0.125 0.000 0.717 59 K HN 0.106 nan 8.250 nan 0.000 0.442 60 L N 0.881 122.236 121.223 0.220 0.000 2.056 60 L HA -0.122 4.223 4.340 0.007 0.000 0.207 60 L C 2.024 179.055 176.870 0.267 0.000 1.078 60 L CA 1.710 56.686 54.840 0.228 0.000 0.749 60 L CB -0.451 41.747 42.059 0.232 0.000 0.901 60 L HN -0.020 nan 8.230 nan 0.000 0.433 61 S N -0.475 115.371 115.700 0.245 0.000 2.368 61 S HA -0.187 4.287 4.470 0.007 0.000 0.225 61 S C 1.755 176.449 174.600 0.156 0.000 1.030 61 S CA 1.453 59.756 58.200 0.171 0.000 0.999 61 S CB -0.261 62.996 63.200 0.096 0.000 0.844 61 S HN 0.546 nan 8.310 nan 0.000 0.459 62 E N 0.117 120.474 120.200 0.262 0.000 2.118 62 E HA -0.175 4.180 4.350 0.007 0.000 0.195 62 E C 1.766 178.513 176.600 0.244 0.000 0.992 62 E CA 1.174 57.763 56.400 0.315 0.000 0.804 62 E CB -0.245 29.602 29.700 0.246 0.000 0.741 62 E HN 0.586 nan 8.360 nan 0.000 0.458 63 F N 0.136 120.115 119.950 0.048 0.000 2.102 63 F HA -0.198 4.333 4.527 0.007 0.000 0.298 63 F C 1.644 177.420 175.800 -0.041 0.000 1.105 63 F CA 1.577 59.529 58.000 -0.081 0.000 1.239 63 F CB -0.459 38.363 39.000 -0.296 0.000 0.991 63 F HN 0.016 nan 8.300 nan 0.000 0.474 64 W N -0.664 120.544 121.300 -0.155 0.000 2.363 64 W HA -0.172 4.494 4.660 0.009 0.000 0.296 64 W C 2.257 178.697 176.519 -0.132 0.000 1.212 64 W CA 0.626 57.827 57.345 -0.239 0.000 1.260 64 W CB -0.795 28.597 29.460 -0.112 0.000 1.131 64 W HN -0.006 nan 8.180 nan 0.000 0.530 65 F N 1.001 121.070 119.950 0.198 0.000 2.095 65 F HA -0.217 4.314 4.527 0.006 0.000 0.298 65 F C 2.160 177.981 175.800 0.035 0.000 1.104 65 F CA 1.573 59.640 58.000 0.111 0.000 1.232 65 F CB -1.104 37.953 39.000 0.097 0.000 0.987 65 F HN -0.179 nan 8.300 nan 0.000 0.475 66 K N -0.988 119.503 120.400 0.152 0.000 2.057 66 K HA -0.178 4.146 4.320 0.007 0.000 0.206 66 K C 2.052 178.625 176.600 -0.044 0.000 1.050 66 K CA 1.445 57.748 56.287 0.026 0.000 0.935 66 K CB -0.625 31.865 32.500 -0.017 0.000 0.715 66 K HN 0.165 nan 8.250 nan 0.000 0.439 67 F N 1.446 121.188 119.950 -0.346 0.000 2.161 67 F HA -0.123 4.408 4.527 0.007 0.000 0.300 67 F C 1.297 177.018 175.800 -0.132 0.000 1.089 67 F CA 1.323 59.113 58.000 -0.350 0.000 1.282 67 F CB 0.127 38.785 39.000 -0.569 0.000 1.010 67 F HN -0.106 nan 8.300 nan 0.000 0.485 68 L N -0.017 121.234 121.223 0.047 0.000 2.741 68 L HA 0.100 4.444 4.340 0.007 0.000 0.237 68 L C 2.034 178.902 176.870 -0.003 0.000 1.178 68 L CA 0.466 55.307 54.840 0.001 0.000 0.973 68 L CB -0.483 41.646 42.059 0.116 0.000 1.255 68 L HN 0.149 nan 8.230 nan 0.000 0.498 69 S N -1.106 114.586 115.700 -0.012 0.000 2.442 69 S HA -0.096 4.378 4.470 0.007 0.000 0.236 69 S C 1.474 176.054 174.600 -0.034 0.000 1.007 69 S CA 0.851 59.050 58.200 -0.002 0.000 0.965 69 S CB -0.173 63.028 63.200 0.001 0.000 0.773 69 S HN 0.474 nan 8.310 nan 0.000 0.504 70 N N 1.262 119.921 118.700 -0.068 0.000 2.325 70 N HA 0.116 4.860 4.740 0.007 0.000 0.182 70 N C 0.478 175.948 175.510 -0.066 0.000 1.088 70 N CA 0.557 53.567 53.050 -0.068 0.000 0.879 70 N CB 0.074 38.510 38.487 -0.085 0.000 0.983 70 N HN 0.517 nan 8.380 nan 0.000 0.471 71 D N -0.041 120.319 120.400 -0.066 0.000 2.338 71 D HA 0.059 4.703 4.640 0.007 0.000 0.208 71 D C 0.283 176.555 176.300 -0.047 0.000 0.997 71 D CA 0.444 54.407 54.000 -0.061 0.000 0.880 71 D CB 1.473 42.235 40.800 -0.065 0.000 0.980 71 D HN -0.101 nan 8.370 nan 0.000 0.509 72 V N 0.363 120.263 119.914 -0.023 0.000 3.098 72 V HA 0.252 4.376 4.120 0.007 0.000 0.294 72 V C -1.320 174.779 176.094 0.009 0.000 1.351 72 V CA -0.861 61.432 62.300 -0.011 0.000 0.999 72 V CB 2.743 34.572 31.823 0.010 0.000 1.104 72 V HN -0.179 nan 8.190 nan 0.000 0.438 73 R N 2.935 123.430 120.500 -0.009 0.000 2.615 73 R HA 0.474 4.818 4.340 0.007 0.000 0.270 73 R C -0.396 175.902 176.300 -0.003 0.000 1.081 73 R CA -0.003 56.089 56.100 -0.015 0.000 1.154 73 R CB 0.785 31.059 30.300 -0.044 0.000 1.063 73 R HN 0.915 nan 8.270 nan 0.000 0.519 74 N N -1.447 117.237 118.700 -0.026 0.000 2.629 74 N HA 0.085 4.829 4.740 0.007 0.000 0.279 74 N C -0.109 175.393 175.510 -0.012 0.000 1.344 74 N CA -0.858 52.151 53.050 -0.069 0.000 0.789 74 N CB 0.574 38.924 38.487 -0.229 0.000 1.508 74 N HN 0.680 nan 8.380 nan 0.000 0.516 75 H N -1.256 117.701 119.070 -0.188 0.000 2.539 75 H HA 0.359 4.919 4.556 0.008 0.000 0.267 75 H C -0.194 175.057 175.328 -0.129 0.000 0.982 75 H CA -0.750 55.288 56.048 -0.017 0.000 1.146 75 H CB 0.019 29.827 29.762 0.077 0.000 1.382 75 H HN 0.127 nan 8.280 nan 0.000 0.577 76 L N 2.437 123.503 121.223 -0.263 0.000 2.490 76 L HA 0.016 4.360 4.340 0.007 0.000 0.274 76 L C 0.029 176.720 176.870 -0.299 0.000 1.201 76 L CA -0.382 54.219 54.840 -0.398 0.000 0.869 76 L CB 1.068 42.888 42.059 -0.398 0.000 1.123 76 L HN 0.148 nan 8.230 nan 0.000 0.484 77 V N 2.833 122.468 119.914 -0.465 0.000 2.555 77 V HA 0.006 4.130 4.120 0.007 0.000 0.286 77 V C 0.107 176.023 176.094 -0.296 0.000 1.044 77 V CA -0.394 61.611 62.300 -0.490 0.000 1.026 77 V CB 0.991 32.448 31.823 -0.609 0.000 0.981 77 V HN 0.604 nan 8.190 nan 0.000 0.480 78 D N 5.172 125.478 120.400 -0.156 0.000 2.336 78 D HA 0.222 4.866 4.640 0.007 0.000 0.249 78 D C -0.008 176.176 176.300 -0.194 0.000 1.213 78 D CA -0.229 53.693 54.000 -0.130 0.000 0.870 78 D CB 1.059 41.836 40.800 -0.039 0.000 1.076 78 D HN 0.172 nan 8.370 nan 0.000 0.483 79 I N 2.029 122.432 120.570 -0.278 0.000 2.416 79 I HA 0.146 4.320 4.170 0.007 0.000 0.288 79 I C 1.174 177.259 176.117 -0.053 0.000 1.051 79 I CA -1.004 60.078 61.300 -0.363 0.000 1.375 79 I CB -0.050 37.732 38.000 -0.363 0.000 1.407 79 I HN 0.237 nan 8.210 nan 0.000 0.516 80 A N 9.182 132.071 122.820 0.116 0.000 2.466 80 A HA 0.349 4.674 4.320 0.007 0.000 0.238 80 A C -2.131 175.502 177.584 0.082 0.000 1.074 80 A CA -0.782 51.323 52.037 0.114 0.000 0.774 80 A CB -0.780 18.319 19.000 0.165 0.000 1.015 80 A HN 0.540 nan 8.150 nan 0.000 0.498 81 P HA 0.261 nan 4.420 nan 0.000 0.264 81 P C 0.946 178.279 177.300 0.054 0.000 1.193 81 P CA 1.896 65.023 63.100 0.045 0.000 0.763 81 P CB 0.557 32.278 31.700 0.035 0.000 0.810 82 G N 1.581 110.412 108.800 0.052 0.000 2.179 82 G HA2 -0.218 3.746 3.960 0.007 0.000 0.260 82 G HA3 -0.218 3.746 3.960 0.007 0.000 0.260 82 G C 0.131 175.074 174.900 0.072 0.000 0.977 82 G CA -0.106 45.026 45.100 0.054 0.000 0.641 82 G HN 0.507 nan 8.290 nan 0.000 0.533 83 K N 0.448 120.907 120.400 0.099 0.000 2.238 83 K HA 0.745 5.069 4.320 0.007 0.000 0.239 83 K C 0.374 177.059 176.600 0.141 0.000 0.987 83 K CA 0.141 56.517 56.287 0.148 0.000 0.857 83 K CB 1.855 34.504 32.500 0.248 0.000 1.154 83 K HN 0.449 nan 8.250 nan 0.000 0.439 84 T N -3.165 111.495 114.554 0.176 0.000 2.888 84 T HA 0.343 4.697 4.350 0.007 0.000 0.288 84 T C 1.283 176.056 174.700 0.121 0.000 1.063 84 T CA -0.883 61.297 62.100 0.133 0.000 1.010 84 T CB 0.877 69.868 68.868 0.205 0.000 1.214 84 T HN 0.583 nan 8.240 nan 0.000 0.533 85 I N -0.341 120.196 120.570 -0.055 0.000 2.335 85 I HA -0.082 4.092 4.170 0.007 0.000 0.251 85 I C 1.603 177.621 176.117 -0.165 0.000 1.129 85 I CA 1.544 62.722 61.300 -0.204 0.000 1.402 85 I CB -0.209 37.551 38.000 -0.399 0.000 1.069 85 I HN 0.651 nan 8.210 nan 0.000 0.424 86 F N 1.087 121.096 119.950 0.098 0.000 2.269 86 F HA -0.226 4.305 4.527 0.008 0.000 0.301 86 F C 2.158 178.008 175.800 0.083 0.000 1.082 86 F CA 1.228 59.273 58.000 0.075 0.000 1.360 86 F CB -0.680 38.349 39.000 0.049 0.000 1.041 86 F HN 0.174 nan 8.300 nan 0.000 0.512 87 D N -1.473 119.072 120.400 0.243 0.000 2.312 87 D HA -0.142 4.503 4.640 0.007 0.000 0.211 87 D C 1.167 177.442 176.300 -0.040 0.000 0.964 87 D CA 1.105 55.168 54.000 0.105 0.000 0.877 87 D CB -0.208 40.641 40.800 0.080 0.000 0.924 87 D HN 0.346 nan 8.370 nan 0.000 0.515 88 Y N 0.052 120.339 120.300 -0.022 0.000 2.485 88 Y HA 0.320 4.875 4.550 0.007 0.000 0.260 88 Y C 0.662 176.530 175.900 -0.054 0.000 1.173 88 Y CA -0.070 58.002 58.100 -0.047 0.000 1.252 88 Y CB 0.449 38.861 38.460 -0.081 0.000 1.123 88 Y HN -0.220 nan 8.280 nan 0.000 0.524 89 L N 0.447 121.715 121.223 0.076 0.000 2.341 89 L HA 0.523 4.867 4.340 0.007 0.000 0.267 89 L C -2.347 174.543 176.870 0.035 0.000 1.009 89 L CA -2.385 52.477 54.840 0.036 0.000 0.819 89 L CB 1.670 43.739 42.059 0.018 0.000 1.323 89 L HN -0.176 nan 8.230 nan 0.000 0.425 90 P HA 0.002 nan 4.420 nan 0.000 0.264 90 P C 0.281 177.597 177.300 0.027 0.000 1.183 90 P CA 0.014 63.115 63.100 0.002 0.000 0.763 90 P CB 0.790 32.476 31.700 -0.024 0.000 0.807 91 A N 3.912 126.747 122.820 0.025 0.000 1.958 91 A HA -0.295 4.030 4.320 0.007 0.000 0.221 91 A C 2.076 179.687 177.584 0.045 0.000 1.178 91 A CA 2.180 54.239 52.037 0.037 0.000 0.642 91 A CB -1.004 18.007 19.000 0.019 0.000 0.816 91 A HN 0.540 nan 8.150 nan 0.000 0.453 92 K N -0.315 120.100 120.400 0.025 0.000 2.211 92 K HA 0.008 4.333 4.320 0.007 0.000 0.204 92 K C 1.516 178.163 176.600 0.078 0.000 1.047 92 K CA 1.052 57.361 56.287 0.036 0.000 0.935 92 K CB -0.369 32.116 32.500 -0.025 0.000 0.728 92 K HN 0.529 nan 8.250 nan 0.000 0.452 93 L N 0.076 121.328 121.223 0.049 0.000 2.551 93 L HA -0.032 4.313 4.340 0.007 0.000 0.228 93 L C 1.468 178.468 176.870 0.218 0.000 1.153 93 L CA 0.481 55.394 54.840 0.122 0.000 0.851 93 L CB -0.011 42.101 42.059 0.087 0.000 0.959 93 L HN 0.091 nan 8.230 nan 0.000 0.451 94 S N -1.085 114.687 115.700 0.121 0.000 2.593 94 S HA 0.037 4.511 4.470 0.007 0.000 0.217 94 S C 0.583 175.144 174.600 -0.065 0.000 0.966 94 S CA -0.032 58.129 58.200 -0.066 0.000 0.914 94 S CB -0.087 63.094 63.200 -0.033 0.000 0.776 94 S HN 0.393 nan 8.310 nan 0.000 0.523 95 E N 1.882 122.109 120.200 0.045 0.000 2.392 95 E HA 0.041 4.396 4.350 0.007 0.000 0.264 95 E C -1.715 174.857 176.600 -0.047 0.000 1.024 95 E CA -1.734 54.679 56.400 0.021 0.000 0.903 95 E CB 0.384 30.142 29.700 0.097 0.000 0.963 95 E HN -0.006 nan 8.360 nan 0.000 0.432 96 P HA -0.305 nan 4.420 nan 0.000 0.217 96 P C 1.082 178.287 177.300 -0.158 0.000 1.158 96 P CA 1.988 65.016 63.100 -0.119 0.000 0.887 96 P CB 0.076 31.715 31.700 -0.102 0.000 0.792 97 K N -2.022 118.213 120.400 -0.276 0.000 2.209 97 K HA -0.164 4.161 4.320 0.007 0.000 0.204 97 K C 1.515 177.835 176.600 -0.466 0.000 1.048 97 K CA 1.628 57.664 56.287 -0.418 0.000 0.940 97 K CB -0.878 31.295 32.500 -0.546 0.000 0.729 97 K HN 0.164 nan 8.250 nan 0.000 0.451 98 Y N 0.997 121.289 120.300 -0.014 0.000 2.441 98 Y HA 0.202 4.757 4.550 0.008 0.000 0.288 98 Y C 2.256 178.175 175.900 0.032 0.000 1.118 98 Y CA 0.176 58.280 58.100 0.006 0.000 1.215 98 Y CB -0.143 38.321 38.460 0.007 0.000 1.118 98 Y HN -0.036 nan 8.280 nan 0.000 0.547 99 K N 0.589 121.051 120.400 0.104 0.000 2.103 99 K HA -0.181 4.143 4.320 0.007 0.000 0.207 99 K C 1.919 178.540 176.600 0.034 0.000 1.048 99 K CA 2.016 58.293 56.287 -0.017 0.000 0.930 99 K CB -0.210 32.104 32.500 -0.309 0.000 0.716 99 K HN 0.456 nan 8.250 nan 0.000 0.444 100 T N -1.664 112.891 114.554 0.002 0.000 2.951 100 T HA -0.090 4.264 4.350 0.007 0.000 0.268 100 T C 1.675 176.412 174.700 0.061 0.000 1.073 100 T CA 0.909 63.019 62.100 0.015 0.000 1.134 100 T CB -0.076 68.781 68.868 -0.018 0.000 0.884 100 T HN 0.353 nan 8.240 nan 0.000 0.479 101 Q N 0.196 120.047 119.800 0.085 0.000 2.389 101 Q HA 0.295 4.640 4.340 0.007 0.000 0.204 101 Q C 2.020 178.098 176.000 0.129 0.000 0.944 101 Q CA 0.606 56.469 55.803 0.100 0.000 0.908 101 Q CB -0.045 28.759 28.738 0.111 0.000 1.002 101 Q HN 0.522 nan 8.270 nan 0.000 0.493 102 L N -0.359 120.974 121.223 0.184 0.000 2.500 102 L HA 0.163 4.507 4.340 0.007 0.000 0.219 102 L C 0.878 177.889 176.870 0.235 0.000 1.057 102 L CA -0.098 54.866 54.840 0.206 0.000 0.854 102 L CB 0.283 42.505 42.059 0.270 0.000 1.078 102 L HN 0.113 nan 8.230 nan 0.000 0.480 103 E N 1.281 121.676 120.200 0.325 0.000 2.452 103 E HA -0.131 4.223 4.350 0.007 0.000 0.261 103 E C -0.130 176.574 176.600 0.173 0.000 0.987 103 E CA 0.252 56.838 56.400 0.310 0.000 0.926 103 E CB 0.316 30.154 29.700 0.230 0.000 0.934 103 E HN 0.170 nan 8.360 nan 0.000 0.452 104 D N 1.766 122.253 120.400 0.146 0.000 2.978 104 D HA -0.246 4.398 4.640 0.007 0.000 0.205 104 D C 0.544 176.897 176.300 0.088 0.000 1.093 104 D CA 1.700 55.768 54.000 0.114 0.000 1.006 104 D CB -0.619 40.260 40.800 0.132 0.000 1.116 104 D HN 0.750 nan 8.370 nan 0.000 0.419 105 R N -0.602 119.946 120.500 0.080 0.000 2.600 105 R HA 0.438 4.782 4.340 0.007 0.000 0.392 105 R C -0.230 176.113 176.300 0.072 0.000 1.032 105 R CA -0.370 55.770 56.100 0.065 0.000 1.139 105 R CB 0.794 31.130 30.300 0.060 0.000 1.400 105 R HN -0.098 nan 8.270 nan 0.000 0.566 106 S N 1.206 116.937 115.700 0.052 0.000 2.500 106 S HA 0.575 5.050 4.470 0.007 0.000 0.301 106 S C -0.881 173.717 174.600 -0.003 0.000 1.092 106 S CA -0.665 57.556 58.200 0.035 0.000 1.030 106 S CB 1.814 65.000 63.200 -0.023 0.000 1.031 106 S HN 0.182 nan 8.310 nan 0.000 0.483 107 L N 2.828 124.057 121.223 0.010 0.000 2.385 107 L HA 0.563 4.907 4.340 0.007 0.000 0.273 107 L C -1.156 175.615 176.870 -0.165 0.000 0.990 107 L CA -0.838 53.951 54.840 -0.084 0.000 0.821 107 L CB 1.630 43.641 42.059 -0.080 0.000 1.279 107 L HN 0.415 nan 8.230 nan 0.000 0.412 108 L N 5.087 126.161 121.223 -0.248 0.000 2.257 108 L HA 0.624 4.969 4.340 0.007 0.000 0.290 108 L C -0.338 176.261 176.870 -0.452 0.000 1.044 108 L CA -0.182 54.481 54.840 -0.295 0.000 0.810 108 L CB 1.412 43.296 42.059 -0.292 0.000 1.193 108 L HN 0.405 nan 8.230 nan 0.000 0.425 109 V N 1.432 121.047 119.914 -0.498 0.000 2.962 109 V HA 0.600 4.725 4.120 0.007 0.000 0.313 109 V C -0.435 175.390 176.094 -0.449 0.000 1.099 109 V CA -0.799 61.104 62.300 -0.662 0.000 0.971 109 V CB 1.769 32.907 31.823 -1.141 0.000 1.028 109 V HN 0.645 nan 8.190 nan 0.000 0.430 110 H N 1.733 120.651 119.070 -0.254 0.000 2.582 110 H HA 0.430 4.990 4.556 0.007 0.000 0.345 110 H C -0.165 175.036 175.328 -0.211 0.000 1.104 110 H CA -0.223 55.702 56.048 -0.205 0.000 1.390 110 H CB 1.392 31.022 29.762 -0.220 0.000 1.461 110 H HN 0.652 nan 8.280 nan 0.000 0.551 111 K N 2.723 123.079 120.400 -0.073 0.000 2.350 111 K HA 0.152 4.476 4.320 0.007 0.000 0.279 111 K C -0.076 176.378 176.600 -0.243 0.000 1.027 111 K CA -0.067 56.190 56.287 -0.051 0.000 0.969 111 K CB 0.533 33.025 32.500 -0.013 0.000 0.954 111 K HN 0.508 nan 8.250 nan 0.000 0.474 112 H N 1.141 120.282 119.070 0.118 0.000 2.928 112 H HA 0.172 4.732 4.556 0.006 0.000 0.371 112 H C -0.847 174.528 175.328 0.078 0.000 1.186 112 H CA -0.964 55.136 56.048 0.087 0.000 1.134 112 H CB 1.919 31.737 29.762 0.093 0.000 1.824 112 H HN 0.341 nan 8.280 nan 0.000 0.554 113 K N 1.895 122.424 120.400 0.215 0.000 2.416 113 K HA 0.200 4.524 4.320 0.007 0.000 0.283 113 K C -0.662 176.020 176.600 0.137 0.000 1.037 113 K CA -0.216 56.153 56.287 0.136 0.000 0.995 113 K CB -0.050 32.512 32.500 0.103 0.000 0.938 113 K HN 0.309 nan 8.250 nan 0.000 0.475 114 L N 5.134 126.429 121.223 0.120 0.000 2.418 114 L HA 0.348 4.692 4.340 0.007 0.000 0.265 114 L C 0.166 177.094 176.870 0.098 0.000 1.143 114 L CA -0.381 54.528 54.840 0.115 0.000 0.809 114 L CB 0.664 42.788 42.059 0.108 0.000 1.124 114 L HN 0.553 nan 8.230 nan 0.000 0.456 115 I N 3.566 124.202 120.570 0.110 0.000 2.330 115 I HA 0.225 4.399 4.170 0.007 0.000 0.286 115 I C -1.826 174.358 176.117 0.112 0.000 1.025 115 I CA -1.580 59.784 61.300 0.106 0.000 1.197 115 I CB 1.300 39.374 38.000 0.123 0.000 1.358 115 I HN 0.425 nan 8.210 nan 0.000 0.467 116 P HA 0.208 nan 4.420 nan 0.000 0.235 116 P C -0.826 176.528 177.300 0.090 0.000 1.765 116 P CA -0.025 63.125 63.100 0.083 0.000 1.034 116 P CB 0.196 31.934 31.700 0.065 0.000 1.984 117 L N 1.261 122.553 121.223 0.114 0.000 2.505 117 L HA 0.380 4.724 4.340 0.007 0.000 0.259 117 L C -0.594 176.363 176.870 0.145 0.000 0.952 117 L CA -0.547 54.372 54.840 0.132 0.000 0.840 117 L CB 2.550 44.715 42.059 0.176 0.000 1.358 117 L HN -0.157 nan 8.230 nan 0.000 0.409 118 E N 3.030 123.302 120.200 0.121 0.000 2.105 118 E HA 0.298 4.652 4.350 0.007 0.000 0.285 118 E C -0.824 175.869 176.600 0.156 0.000 1.055 118 E CA -0.193 56.272 56.400 0.109 0.000 0.843 118 E CB 1.365 31.105 29.700 0.065 0.000 1.067 118 E HN 0.284 nan 8.360 nan 0.000 0.398 119 V N 6.182 126.235 119.914 0.232 0.000 2.299 119 V HA 0.214 4.339 4.120 0.007 0.000 0.255 119 V C 0.516 176.760 176.094 0.251 0.000 1.100 119 V CA -0.306 62.216 62.300 0.370 0.000 0.938 119 V CB -0.531 31.641 31.823 0.582 0.000 1.139 119 V HN 0.465 nan 8.190 nan 0.000 0.490 120 I N 4.522 125.153 120.570 0.102 0.000 2.342 120 I HA 0.388 4.562 4.170 0.007 0.000 0.291 120 I C -0.214 175.863 176.117 -0.066 0.000 1.010 120 I CA -0.375 60.899 61.300 -0.044 0.000 1.308 120 I CB 1.598 39.541 38.000 -0.096 0.000 1.400 120 I HN 0.205 nan 8.210 nan 0.000 0.488 121 V N 6.928 126.749 119.914 -0.156 0.000 2.448 121 V HA 0.466 4.591 4.120 0.007 0.000 0.295 121 V C -0.082 175.711 176.094 -0.502 0.000 1.025 121 V CA -0.756 61.383 62.300 -0.268 0.000 0.859 121 V CB 1.573 33.267 31.823 -0.216 0.000 0.988 121 V HN 0.659 nan 8.190 nan 0.000 0.431 122 R N 2.862 123.123 120.500 -0.398 0.000 2.387 122 R HA 0.554 4.899 4.340 0.007 0.000 0.314 122 R C 1.005 177.224 176.300 -0.135 0.000 0.958 122 R CA -0.308 55.651 56.100 -0.236 0.000 0.846 122 R CB 1.866 32.154 30.300 -0.020 0.000 1.147 122 R HN 0.876 nan 8.270 nan 0.000 0.447 123 G N 1.893 110.695 108.800 0.005 0.000 2.762 123 G HA2 0.031 3.995 3.960 0.007 0.000 0.209 123 G HA3 0.031 3.995 3.960 0.007 0.000 0.209 123 G C -0.352 174.558 174.900 0.018 0.000 1.134 123 G CA 0.423 45.644 45.100 0.202 0.000 0.781 123 G HN 0.395 nan 8.290 nan 0.000 0.528 124 Y N -0.999 119.388 120.300 0.146 0.000 2.512 124 Y HA 0.511 5.065 4.550 0.007 0.000 0.348 124 Y C -0.395 175.459 175.900 -0.076 0.000 0.990 124 Y CA -1.563 56.515 58.100 -0.036 0.000 1.033 124 Y CB 1.988 40.464 38.460 0.028 0.000 1.259 124 Y HN -0.113 nan 8.280 nan 0.000 0.461 125 I N 2.662 123.122 120.570 -0.183 0.000 2.322 125 I HA 0.390 4.565 4.170 0.007 0.000 0.292 125 I C -0.230 175.987 176.117 0.167 0.000 1.060 125 I CA 0.852 62.103 61.300 -0.081 0.000 1.309 125 I CB 0.082 37.878 38.000 -0.341 0.000 1.415 125 I HN 0.798 nan 8.210 nan 0.000 0.492 126 T N 3.505 118.232 114.554 0.288 0.000 2.693 126 T HA 0.583 4.937 4.350 0.007 0.000 0.304 126 T C 0.179 175.072 174.700 0.323 0.000 1.471 126 T CA 0.424 62.710 62.100 0.311 0.000 0.993 126 T CB 0.740 69.860 68.868 0.421 0.000 1.554 126 T HN 0.991 nan 8.240 nan 0.000 0.496 127 G N 1.708 110.683 108.800 0.292 0.000 2.611 127 G HA2 -0.339 3.626 3.960 0.007 0.000 0.301 127 G HA3 -0.339 3.626 3.960 0.007 0.000 0.301 127 G C 1.375 176.427 174.900 0.254 0.000 1.233 127 G CA 1.735 46.981 45.100 0.243 0.000 0.993 127 G HN 1.982 nan 8.290 nan 0.000 0.553 128 S N 0.334 116.152 115.700 0.198 0.000 2.447 128 S HA 0.258 4.732 4.470 0.007 0.000 0.233 128 S C 2.609 177.327 174.600 0.197 0.000 1.006 128 S CA 1.875 60.174 58.200 0.166 0.000 0.957 128 S CB -0.417 62.850 63.200 0.111 0.000 0.773 128 S HN 2.000 nan 8.310 nan 0.000 0.507 129 A N 1.717 124.694 122.820 0.262 0.000 1.898 129 A HA -0.015 4.310 4.320 0.007 0.000 0.216 129 A C 1.932 179.724 177.584 0.346 0.000 1.181 129 A CA 1.112 53.334 52.037 0.308 0.000 0.620 129 A CB -1.336 17.866 19.000 0.337 0.000 0.819 129 A HN 0.849 nan 8.150 nan 0.000 0.442 130 W N 0.917 122.328 121.300 0.185 0.000 2.381 130 W HA -0.163 4.501 4.660 0.007 0.000 0.301 130 W C 1.544 178.180 176.519 0.195 0.000 1.205 130 W CA 1.914 59.368 57.345 0.183 0.000 1.285 130 W CB -0.109 29.432 29.460 0.135 0.000 1.133 130 W HN 0.230 nan 8.180 nan 0.000 0.521 131 K N 0.710 121.150 120.400 0.065 0.000 2.057 131 K HA -0.212 4.112 4.320 0.007 0.000 0.207 131 K C 1.981 178.520 176.600 -0.101 0.000 1.049 131 K CA 1.963 58.210 56.287 -0.067 0.000 0.931 131 K CB -0.869 31.662 32.500 0.052 0.000 0.714 131 K HN 0.241 nan 8.250 nan 0.000 0.440 132 E N -0.593 119.607 120.200 0.000 0.000 2.047 132 E HA -0.226 4.129 4.350 0.007 0.000 0.191 132 E C 1.947 178.528 176.600 -0.031 0.000 0.987 132 E CA 0.996 57.396 56.400 -0.000 0.000 0.799 132 E CB -0.218 29.514 29.700 0.053 0.000 0.752 132 E HN 0.360 nan 8.360 nan 0.000 0.449 133 Y N 0.970 121.196 120.300 -0.122 0.000 2.151 133 Y HA -0.264 4.290 4.550 0.006 0.000 0.284 133 Y C 2.124 177.845 175.900 -0.299 0.000 1.166 133 Y CA 1.685 59.691 58.100 -0.156 0.000 1.163 133 Y CB -0.329 38.086 38.460 -0.076 0.000 0.974 133 Y HN -0.087 nan 8.280 nan 0.000 0.511 134 V N 0.511 120.123 119.914 -0.503 0.000 2.407 134 V HA -0.319 3.806 4.120 0.007 0.000 0.248 134 V C 2.240 178.118 176.094 -0.359 0.000 1.055 134 V CA 2.367 64.334 62.300 -0.555 0.000 1.049 134 V CB -0.483 30.950 31.823 -0.649 0.000 0.662 134 V HN 0.380 nan 8.190 nan 0.000 0.455 135 K N 0.039 120.283 120.400 -0.261 0.000 1.991 135 K HA -0.084 4.241 4.320 0.007 0.000 0.207 135 K C 1.913 178.409 176.600 -0.173 0.000 1.045 135 K CA 1.922 58.103 56.287 -0.177 0.000 0.937 135 K CB -0.278 32.152 32.500 -0.118 0.000 0.720 135 K HN 0.645 nan 8.250 nan 0.000 0.438 136 T N -3.925 110.525 114.554 -0.173 0.000 3.040 136 T HA 0.260 4.614 4.350 0.007 0.000 0.266 136 T C 1.065 175.659 174.700 -0.178 0.000 1.005 136 T CA 0.203 62.218 62.100 -0.142 0.000 0.906 136 T CB 1.085 69.904 68.868 -0.082 0.000 1.082 136 T HN 0.333 nan 8.240 nan 0.000 0.531 137 G N 1.865 110.472 108.800 -0.321 0.000 2.147 137 G HA2 -0.204 3.761 3.960 0.007 0.000 0.244 137 G HA3 -0.204 3.761 3.960 0.007 0.000 0.244 137 G C 0.139 175.012 174.900 -0.045 0.000 1.005 137 G CA 0.447 45.311 45.100 -0.393 0.000 0.713 137 G HN 1.227 nan 8.290 nan 0.000 0.515 138 T N -3.209 111.366 114.554 0.035 0.000 2.916 138 T HA 0.750 5.104 4.350 0.007 0.000 0.292 138 T C -0.669 174.149 174.700 0.197 0.000 1.064 138 T CA -0.571 61.603 62.100 0.124 0.000 1.011 138 T CB 3.090 71.993 68.868 0.058 0.000 1.152 138 T HN 0.877 nan 8.240 nan 0.000 0.510 139 V N 2.580 122.606 119.914 0.186 0.000 2.419 139 V HA 0.413 4.537 4.120 0.007 0.000 0.287 139 V C 0.248 176.472 176.094 0.216 0.000 1.017 139 V CA -0.651 61.774 62.300 0.209 0.000 0.844 139 V CB 0.013 31.942 31.823 0.176 0.000 1.011 139 V HN 1.161 nan 8.190 nan 0.000 0.429 140 H N 3.464 122.531 119.070 -0.005 0.000 2.791 140 H HA -0.247 4.313 4.556 0.007 0.000 0.302 140 H C 1.553 176.859 175.328 -0.037 0.000 1.198 140 H CA 0.789 56.812 56.048 -0.042 0.000 1.145 140 H CB -0.702 29.001 29.762 -0.097 0.000 1.385 140 H HN 1.332 nan 8.280 nan 0.000 0.409 141 G N -0.227 108.617 108.800 0.074 0.000 2.184 141 G HA2 -0.340 3.624 3.960 0.007 0.000 0.264 141 G HA3 -0.340 3.624 3.960 0.007 0.000 0.264 141 G C 0.392 175.317 174.900 0.041 0.000 0.975 141 G CA 0.445 45.569 45.100 0.040 0.000 0.642 141 G HN 0.404 nan 8.290 nan 0.000 0.536 142 L N 0.613 121.866 121.223 0.050 0.000 2.319 142 L HA 0.415 4.759 4.340 0.007 0.000 0.280 142 L C 0.776 177.680 176.870 0.058 0.000 1.099 142 L CA -0.585 54.276 54.840 0.035 0.000 0.828 142 L CB 0.871 42.931 42.059 0.003 0.000 1.150 142 L HN 0.018 nan 8.230 nan 0.000 0.442 143 K N 2.821 123.253 120.400 0.052 0.000 2.350 143 K HA 0.193 4.518 4.320 0.007 0.000 0.279 143 K C -0.313 176.350 176.600 0.104 0.000 1.027 143 K CA -0.200 56.130 56.287 0.071 0.000 0.969 143 K CB 0.545 33.075 32.500 0.050 0.000 0.954 143 K HN 0.331 nan 8.250 nan 0.000 0.474 144 Q N 1.878 121.780 119.800 0.171 0.000 2.416 144 Q HA 0.466 4.810 4.340 0.007 0.000 0.279 144 Q C -2.296 173.849 176.000 0.243 0.000 1.101 144 Q CA -2.341 53.605 55.803 0.239 0.000 0.830 144 Q CB 1.003 29.992 28.738 0.418 0.000 1.402 144 Q HN 0.426 nan 8.270 nan 0.000 0.445 145 P HA 0.073 nan 4.420 nan 0.000 0.269 145 P C -0.661 176.799 177.300 0.266 0.000 1.215 145 P CA -0.181 63.032 63.100 0.188 0.000 0.780 145 P CB 0.602 32.389 31.700 0.145 0.000 0.898 146 Q N 0.375 120.293 119.800 0.197 0.000 2.306 146 Q HA 0.402 4.747 4.340 0.007 0.000 0.241 146 Q C 0.850 176.977 176.000 0.212 0.000 0.948 146 Q CA 0.350 56.274 55.803 0.202 0.000 0.886 146 Q CB 0.206 29.004 28.738 0.100 0.000 1.227 146 Q HN 0.815 nan 8.270 nan 0.000 0.457 147 G N 2.210 111.157 108.800 0.246 0.000 2.136 147 G HA2 -0.231 3.733 3.960 0.007 0.000 0.242 147 G HA3 -0.231 3.733 3.960 0.007 0.000 0.242 147 G C -0.246 174.770 174.900 0.194 0.000 0.989 147 G CA 0.077 45.295 45.100 0.198 0.000 0.682 147 G HN 0.492 nan 8.290 nan 0.000 0.522 148 L N 0.141 121.512 121.223 0.246 0.000 2.349 148 L HA 0.463 4.808 4.340 0.007 0.000 0.275 148 L C 0.839 177.855 176.870 0.243 0.000 1.115 148 L CA -0.221 54.676 54.840 0.095 0.000 0.820 148 L CB 0.891 42.840 42.059 -0.184 0.000 1.135 148 L HN 0.075 nan 8.230 nan 0.000 0.445 149 K N 2.037 122.485 120.400 0.079 0.000 2.118 149 K HA 0.255 4.579 4.320 0.007 0.000 0.254 149 K C -0.371 176.003 176.600 -0.378 0.000 0.961 149 K CA -0.812 55.469 56.287 -0.011 0.000 0.876 149 K CB 1.404 33.875 32.500 -0.049 0.000 1.077 149 K HN 0.447 nan 8.250 nan 0.000 0.440 150 E N 0.955 120.621 120.200 -0.889 0.000 2.558 150 E HA -0.123 4.231 4.350 0.007 0.000 0.255 150 E C -0.623 175.620 176.600 -0.595 0.000 0.968 150 E CA 0.708 56.303 56.400 -1.341 0.000 0.939 150 E CB 0.114 29.007 29.700 -1.346 0.000 0.921 150 E HN 0.679 nan 8.360 nan 0.000 0.477 151 S N 1.256 116.739 115.700 -0.362 0.000 2.765 151 S HA -0.257 4.217 4.470 0.007 0.000 0.266 151 S C 0.258 175.018 174.600 0.267 0.000 1.302 151 S CA 1.102 59.321 58.200 0.032 0.000 1.274 151 S CB -1.208 61.880 63.200 -0.188 0.000 1.559 151 S HN 0.823 nan 8.310 nan 0.000 0.658 152 Q N 1.552 121.366 119.800 0.023 0.000 2.392 152 Q HA 0.260 4.604 4.340 0.007 0.000 0.262 152 Q C 0.193 176.176 176.000 -0.028 0.000 1.003 152 Q CA 0.044 55.880 55.803 0.054 0.000 0.888 152 Q CB 0.488 29.172 28.738 -0.090 0.000 1.260 152 Q HN 0.510 nan 8.270 nan 0.000 0.435 153 E N 2.653 122.816 120.200 -0.061 0.000 2.360 153 E HA 0.060 4.414 4.350 0.007 0.000 0.269 153 E C -1.072 175.335 176.600 -0.322 0.000 1.022 153 E CA -0.413 55.716 56.400 -0.452 0.000 0.887 153 E CB 0.492 29.918 29.700 -0.457 0.000 0.990 153 E HN 0.391 nan 8.360 nan 0.000 0.426 154 F N 5.002 124.833 119.950 -0.197 0.000 2.506 154 F HA 0.108 4.640 4.527 0.009 0.000 0.351 154 F C -1.101 174.642 175.800 -0.095 0.000 1.136 154 F CA -1.802 56.132 58.000 -0.110 0.000 1.298 154 F CB 0.199 39.143 39.000 -0.094 0.000 1.145 154 F HN 0.569 nan 8.300 nan 0.000 0.593 155 P HA -0.171 nan 4.420 nan 0.000 0.216 155 P C -0.849 176.492 177.300 0.069 0.000 1.154 155 P CA 1.561 64.712 63.100 0.085 0.000 0.865 155 P CB -0.018 31.733 31.700 0.085 0.000 0.789 156 E N -2.177 118.073 120.200 0.084 0.000 2.308 156 E HA 0.498 4.853 4.350 0.007 0.000 0.275 156 E C -3.095 173.533 176.600 0.047 0.000 0.890 156 E CA -2.950 53.483 56.400 0.056 0.000 0.754 156 E CB 1.142 30.860 29.700 0.030 0.000 1.207 156 E HN -0.171 nan 8.360 nan 0.000 0.426 157 P HA 0.095 nan 4.420 nan 0.000 0.266 157 P C -0.494 176.749 177.300 -0.095 0.000 1.195 157 P CA 0.025 63.141 63.100 0.027 0.000 0.768 157 P CB 0.299 32.100 31.700 0.170 0.000 0.838 158 I N -0.783 119.641 120.570 -0.243 0.000 2.569 158 I HA 0.549 4.724 4.170 0.007 0.000 0.296 158 I C -0.671 175.347 176.117 -0.164 0.000 1.028 158 I CA -1.425 59.730 61.300 -0.243 0.000 1.082 158 I CB 1.785 39.501 38.000 -0.473 0.000 1.264 158 I HN 0.060 nan 8.210 nan 0.000 0.429 159 F N 5.570 125.397 119.950 -0.205 0.000 2.444 159 F HA 0.536 5.066 4.527 0.004 0.000 0.360 159 F C 0.181 175.851 175.800 -0.216 0.000 1.106 159 F CA -0.068 57.835 58.000 -0.163 0.000 1.170 159 F CB 0.754 39.701 39.000 -0.088 0.000 1.113 159 F HN 0.652 nan 8.300 nan 0.000 0.521 160 T N 6.540 120.618 114.554 -0.794 0.000 3.077 160 T HA 0.446 4.801 4.350 0.007 0.000 0.359 160 T C -3.069 171.164 174.700 -0.780 0.000 1.108 160 T CA -1.868 59.634 62.100 -0.997 0.000 1.170 160 T CB 1.029 69.139 68.868 -1.263 0.000 1.045 160 T HN 0.366 nan 8.240 nan 0.000 0.505 161 P HA 0.447 nan 4.420 nan 0.000 0.274 161 P C -0.305 177.008 177.300 0.022 0.000 1.246 161 P CA -0.185 62.729 63.100 -0.310 0.000 0.795 161 P CB 1.223 32.756 31.700 -0.278 0.000 1.006 162 S N -0.590 115.137 115.700 0.045 0.000 2.588 162 S HA 0.748 5.222 4.470 0.007 0.000 0.275 162 S C -0.643 173.984 174.600 0.046 0.000 1.130 162 S CA -0.361 57.873 58.200 0.057 0.000 0.855 162 S CB 1.262 64.506 63.200 0.073 0.000 1.116 162 S HN 0.657 nan 8.310 nan 0.000 0.472 172 E N 0.618 120.809 120.200 -0.015 0.000 2.227 172 E HA 0.317 4.671 4.350 0.007 0.000 0.282 172 E C -0.763 175.793 176.600 -0.073 0.000 1.015 172 E CA -0.509 55.865 56.400 -0.043 0.000 0.823 172 E CB 0.492 30.171 29.700 -0.035 0.000 1.081 172 E HN 0.176 nan 8.360 nan 0.000 0.396 173 N N 4.222 122.826 118.700 -0.161 0.000 2.470 173 N HA 0.229 4.973 4.740 0.007 0.000 0.268 173 N C -0.236 175.087 175.510 -0.311 0.000 1.136 173 N CA 0.047 52.878 53.050 -0.365 0.000 0.961 173 N CB 0.503 38.545 38.487 -0.742 0.000 1.067 173 N HN 0.427 nan 8.380 nan 0.000 0.468 174 I N -1.976 118.502 120.570 -0.153 0.000 3.002 174 I HA 0.633 4.807 4.170 0.007 0.000 0.310 174 I C 0.392 176.536 176.117 0.045 0.000 1.087 174 I CA -1.087 60.183 61.300 -0.050 0.000 1.017 174 I CB 1.966 39.958 38.000 -0.013 0.000 1.226 174 I HN 0.324 nan 8.210 nan 0.000 0.443 175 S N 1.678 117.389 115.700 0.019 0.000 2.652 175 S HA 0.510 4.984 4.470 0.007 0.000 0.270 175 S C -1.926 172.675 174.600 0.002 0.000 1.243 175 S CA -1.024 57.191 58.200 0.025 0.000 0.999 175 S CB 0.935 64.147 63.200 0.022 0.000 0.973 175 S HN 0.617 nan 8.310 nan 0.000 0.544 176 P HA -0.071 nan 4.420 nan 0.000 0.216 176 P C 1.505 178.874 177.300 0.114 0.000 1.150 176 P CA 1.897 65.060 63.100 0.106 0.000 0.843 176 P CB -0.280 31.525 31.700 0.175 0.000 0.787 177 A N -0.394 122.466 122.820 0.067 0.000 1.902 177 A HA -0.262 4.063 4.320 0.007 0.000 0.217 177 A C 2.424 180.035 177.584 0.046 0.000 1.181 177 A CA 1.954 54.021 52.037 0.050 0.000 0.623 177 A CB -1.388 17.632 19.000 0.033 0.000 0.818 177 A HN 0.131 nan 8.150 nan 0.000 0.443 178 Q N -0.118 119.707 119.800 0.040 0.000 2.119 178 Q HA 0.017 4.361 4.340 0.007 0.000 0.201 178 Q C 2.011 178.042 176.000 0.051 0.000 0.972 178 Q CA 2.036 57.860 55.803 0.035 0.000 0.847 178 Q CB -0.611 28.139 28.738 0.021 0.000 0.903 178 Q HN 0.544 nan 8.270 nan 0.000 0.433 179 A N 0.196 123.062 122.820 0.076 0.000 1.930 179 A HA 0.002 4.327 4.320 0.007 0.000 0.217 179 A C 2.277 179.920 177.584 0.098 0.000 1.175 179 A CA 1.705 53.809 52.037 0.112 0.000 0.627 179 A CB -1.097 18.023 19.000 0.200 0.000 0.815 179 A HN 0.499 nan 8.150 nan 0.000 0.443 180 A N -0.435 122.437 122.820 0.087 0.000 1.933 180 A HA -0.141 4.184 4.320 0.007 0.000 0.218 180 A C 1.920 179.528 177.584 0.040 0.000 1.175 180 A CA 1.707 53.778 52.037 0.056 0.000 0.628 180 A CB -0.374 18.653 19.000 0.046 0.000 0.814 180 A HN 0.436 nan 8.150 nan 0.000 0.444 181 E N -0.365 119.858 120.200 0.039 0.000 2.106 181 E HA -0.122 4.232 4.350 0.007 0.000 0.192 181 E C 1.902 178.520 176.600 0.031 0.000 0.984 181 E CA 0.720 57.138 56.400 0.029 0.000 0.806 181 E CB -0.341 29.374 29.700 0.025 0.000 0.750 181 E HN 0.437 nan 8.360 nan 0.000 0.458 182 L N -0.004 121.243 121.223 0.040 0.000 2.072 182 L HA -0.094 4.251 4.340 0.007 0.000 0.205 182 L C 2.335 179.230 176.870 0.042 0.000 1.079 182 L CA 1.399 56.263 54.840 0.041 0.000 0.752 182 L CB -0.786 41.303 42.059 0.050 0.000 0.906 182 L HN 0.100 nan 8.230 nan 0.000 0.436 183 V N -4.186 115.756 119.914 0.046 0.000 3.432 183 V HA 0.719 4.844 4.120 0.007 0.000 0.298 183 V C 0.612 176.720 176.094 0.023 0.000 1.464 183 V CA 0.184 62.507 62.300 0.039 0.000 1.046 183 V CB -0.042 31.812 31.823 0.052 0.000 0.887 183 V HN 0.457 nan 8.190 nan 0.000 0.441 184 G N 0.616 109.429 108.800 0.021 0.000 2.697 184 G HA2 -0.134 3.830 3.960 0.007 0.000 0.686 184 G HA3 -0.134 3.830 3.960 0.007 0.000 0.686 184 G C -0.083 174.819 174.900 0.004 0.000 1.179 184 G CA 0.173 45.279 45.100 0.009 0.000 0.765 184 G HN 0.391 nan 8.290 nan 0.000 0.649 185 E N -0.053 120.147 120.200 -0.000 0.000 2.031 185 E HA -0.125 4.230 4.350 0.007 0.000 0.193 185 E C 1.954 178.538 176.600 -0.026 0.000 0.994 185 E CA 1.797 58.194 56.400 -0.006 0.000 0.800 185 E CB -0.021 29.676 29.700 -0.005 0.000 0.752 185 E HN 0.575 nan 8.360 nan 0.000 0.447 186 D N -0.488 119.894 120.400 -0.031 0.000 2.097 186 D HA -0.172 4.472 4.640 0.007 0.000 0.195 186 D C 1.919 178.177 176.300 -0.071 0.000 0.989 186 D CA 0.766 54.737 54.000 -0.049 0.000 0.827 186 D CB -0.098 40.676 40.800 -0.043 0.000 0.966 186 D HN 0.134 nan 8.370 nan 0.000 0.456 187 L N 0.486 121.673 121.223 -0.061 0.000 2.017 187 L HA -0.126 4.219 4.340 0.007 0.000 0.208 187 L C 2.456 179.262 176.870 -0.106 0.000 1.073 187 L CA 2.315 57.108 54.840 -0.078 0.000 0.745 187 L CB -1.199 40.833 42.059 -0.046 0.000 0.894 187 L HN 0.228 nan 8.230 nan 0.000 0.432 188 S N -0.678 114.980 115.700 -0.070 0.000 2.382 188 S HA -0.262 4.213 4.470 0.007 0.000 0.228 188 S C 2.250 176.734 174.600 -0.194 0.000 1.027 188 S CA 1.174 59.325 58.200 -0.081 0.000 0.991 188 S CB -0.663 62.558 63.200 0.035 0.000 0.823 188 S HN 0.574 nan 8.310 nan 0.000 0.469 189 R N 1.175 121.585 120.500 -0.149 0.000 2.075 189 R HA 0.037 4.381 4.340 0.007 0.000 0.232 189 R C 2.590 178.752 176.300 -0.231 0.000 1.126 189 R CA 1.091 57.087 56.100 -0.174 0.000 0.963 189 R CB -0.251 29.988 30.300 -0.102 0.000 0.858 189 R HN 0.424 nan 8.270 nan 0.000 0.435 190 R N 0.351 120.722 120.500 -0.215 0.000 2.081 190 R HA -0.109 4.236 4.340 0.007 0.000 0.235 190 R C 2.422 178.511 176.300 -0.350 0.000 1.131 190 R CA 1.750 57.707 56.100 -0.238 0.000 0.960 190 R CB -0.472 29.709 30.300 -0.198 0.000 0.856 190 R HN 0.306 nan 8.270 nan 0.000 0.436 191 V N -1.481 118.186 119.914 -0.412 0.000 2.427 191 V HA -0.060 4.064 4.120 0.007 0.000 0.248 191 V C 2.186 177.923 176.094 -0.595 0.000 1.051 191 V CA 1.739 63.696 62.300 -0.572 0.000 1.048 191 V CB -0.753 30.781 31.823 -0.482 0.000 0.666 191 V HN 0.258 nan 8.190 nan 0.000 0.456 192 A N 0.453 122.817 122.820 -0.759 0.000 1.877 192 A HA -0.191 4.134 4.320 0.007 0.000 0.216 192 A C 2.164 179.492 177.584 -0.427 0.000 1.186 192 A CA 1.974 53.437 52.037 -0.958 0.000 0.620 192 A CB -0.662 17.681 19.000 -1.094 0.000 0.822 192 A HN 0.698 nan 8.150 nan 0.000 0.443 193 E N -0.826 119.183 120.200 -0.318 0.000 2.072 193 E HA -0.158 4.196 4.350 0.007 0.000 0.191 193 E C 1.979 178.476 176.600 -0.171 0.000 0.985 193 E CA 1.130 57.413 56.400 -0.195 0.000 0.801 193 E CB -0.256 29.345 29.700 -0.166 0.000 0.750 193 E HN 0.489 nan 8.360 nan 0.000 0.452 194 L N 1.242 122.319 121.223 -0.244 0.000 2.017 194 L HA -0.115 4.229 4.340 0.007 0.000 0.208 194 L C 2.264 179.035 176.870 -0.165 0.000 1.073 194 L CA 2.053 56.752 54.840 -0.236 0.000 0.745 194 L CB -0.732 41.105 42.059 -0.370 0.000 0.894 194 L HN 0.027 nan 8.230 nan 0.000 0.432 195 A N -1.014 121.719 122.820 -0.145 0.000 1.883 195 A HA -0.194 4.131 4.320 0.007 0.000 0.217 195 A C 2.290 180.004 177.584 0.217 0.000 1.186 195 A CA 2.281 54.370 52.037 0.087 0.000 0.624 195 A CB -1.247 17.908 19.000 0.259 0.000 0.822 195 A HN 0.328 nan 8.150 nan 0.000 0.444 196 V N 0.175 120.163 119.914 0.123 0.000 2.343 196 V HA -0.254 3.870 4.120 0.007 0.000 0.247 196 V C 2.578 178.770 176.094 0.163 0.000 1.051 196 V CA 2.300 64.692 62.300 0.154 0.000 1.036 196 V CB -0.588 31.278 31.823 0.071 0.000 0.654 196 V HN 0.560 nan 8.190 nan 0.000 0.451 197 K N -0.256 120.188 120.400 0.073 0.000 2.057 197 K HA -0.121 4.203 4.320 0.007 0.000 0.207 197 K C 2.134 178.779 176.600 0.074 0.000 1.049 197 K CA 1.449 57.765 56.287 0.047 0.000 0.931 197 K CB -0.229 32.264 32.500 -0.012 0.000 0.714 197 K HN 0.392 nan 8.250 nan 0.000 0.440 198 L N -0.264 121.005 121.223 0.077 0.000 2.017 198 L HA -0.216 4.129 4.340 0.007 0.000 0.208 198 L C 2.574 179.572 176.870 0.213 0.000 1.073 198 L CA 1.453 56.346 54.840 0.088 0.000 0.745 198 L CB -0.731 41.285 42.059 -0.072 0.000 0.894 198 L HN 0.225 nan 8.230 nan 0.000 0.432 199 Y N 0.727 121.163 120.300 0.227 0.000 2.145 199 Y HA -0.280 4.275 4.550 0.009 0.000 0.286 199 Y C 2.776 178.730 175.900 0.089 0.000 1.145 199 Y CA 1.854 60.062 58.100 0.180 0.000 1.148 199 Y CB -0.314 38.253 38.460 0.178 0.000 0.981 199 Y HN 0.057 nan 8.280 nan 0.000 0.507 200 S N 0.586 116.315 115.700 0.049 0.000 2.370 200 S HA -0.270 4.205 4.470 0.007 0.000 0.226 200 S C 1.987 176.549 174.600 -0.063 0.000 1.033 200 S CA 1.724 59.888 58.200 -0.061 0.000 1.011 200 S CB -0.470 62.770 63.200 0.065 0.000 0.852 200 S HN 0.559 nan 8.310 nan 0.000 0.457 201 K N 0.649 121.067 120.400 0.030 0.000 2.032 201 K HA -0.142 4.182 4.320 0.007 0.000 0.209 201 K C 2.100 178.842 176.600 0.237 0.000 1.048 201 K CA 1.857 58.220 56.287 0.127 0.000 0.927 201 K CB -0.441 32.125 32.500 0.110 0.000 0.712 201 K HN 0.382 nan 8.250 nan 0.000 0.441 202 C N 1.261 120.643 119.300 0.136 0.000 2.457 202 C HA 0.041 4.506 4.460 0.007 0.000 0.278 202 C C 2.610 177.566 174.990 -0.057 0.000 1.309 202 C CA 0.390 59.441 59.018 0.054 0.000 1.735 202 C CB -0.506 27.005 27.740 -0.380 0.000 1.992 202 C HN 0.559 nan 8.230 nan 0.000 0.493 203 K N 1.307 121.530 120.400 -0.295 0.000 2.026 203 K HA -0.180 4.144 4.320 0.007 0.000 0.208 203 K C 1.381 177.905 176.600 -0.126 0.000 1.048 203 K CA 1.933 58.007 56.287 -0.355 0.000 0.929 203 K CB -0.467 31.628 32.500 -0.675 0.000 0.713 203 K HN 0.373 nan 8.250 nan 0.000 0.439 204 D N -0.372 120.000 120.400 -0.046 0.000 2.117 204 D HA -0.158 4.486 4.640 0.007 0.000 0.198 204 D C 1.778 178.131 176.300 0.088 0.000 0.982 204 D CA 0.916 54.933 54.000 0.028 0.000 0.828 204 D CB -0.453 40.383 40.800 0.060 0.000 0.967 204 D HN 0.281 nan 8.370 nan 0.000 0.464 205 Y N 1.607 121.952 120.300 0.074 0.000 2.097 205 Y HA -0.237 4.318 4.550 0.007 0.000 0.282 205 Y C 2.229 178.138 175.900 0.016 0.000 1.152 205 Y CA 2.139 60.298 58.100 0.100 0.000 1.136 205 Y CB -0.425 38.136 38.460 0.168 0.000 0.975 205 Y HN -0.049 nan 8.280 nan 0.000 0.498 206 A N 0.329 123.164 122.820 0.025 0.000 1.933 206 A HA -0.200 4.124 4.320 0.007 0.000 0.218 206 A C 2.307 179.768 177.584 -0.205 0.000 1.175 206 A CA 1.821 53.783 52.037 -0.126 0.000 0.628 206 A CB -0.787 18.177 19.000 -0.060 0.000 0.814 206 A HN 0.542 nan 8.150 nan 0.000 0.444 207 K N -0.208 120.103 120.400 -0.150 0.000 2.097 207 K HA -0.177 4.148 4.320 0.007 0.000 0.206 207 K C 1.797 178.326 176.600 -0.120 0.000 1.049 207 K CA 1.620 57.832 56.287 -0.126 0.000 0.933 207 K CB -0.149 32.304 32.500 -0.078 0.000 0.717 207 K HN 0.628 nan 8.250 nan 0.000 0.442 208 E N -0.135 119.981 120.200 -0.139 0.000 2.204 208 E HA -0.116 4.239 4.350 0.007 0.000 0.194 208 E C 1.287 177.782 176.600 -0.175 0.000 0.989 208 E CA 0.734 57.052 56.400 -0.137 0.000 0.824 208 E CB 0.293 29.907 29.700 -0.143 0.000 0.756 208 E HN 0.113 nan 8.360 nan 0.000 0.477 209 K N -0.851 119.402 120.400 -0.245 0.000 2.404 209 K HA 0.109 4.433 4.320 0.007 0.000 0.194 209 K C 1.053 177.566 176.600 -0.145 0.000 1.023 209 K CA 0.707 56.856 56.287 -0.231 0.000 1.094 209 K CB 1.133 33.434 32.500 -0.333 0.000 0.841 209 K HN 0.235 nan 8.250 nan 0.000 0.523 210 G N 1.511 110.239 108.800 -0.120 0.000 2.144 210 G HA2 -0.211 3.753 3.960 0.007 0.000 0.218 210 G HA3 -0.211 3.753 3.960 0.007 0.000 0.218 210 G C 0.007 174.868 174.900 -0.064 0.000 0.988 210 G CA -0.267 44.793 45.100 -0.066 0.000 0.659 210 G HN 0.249 nan 8.290 nan 0.000 0.522 211 I N 1.066 121.542 120.570 -0.156 0.000 2.406 211 I HA 0.489 4.663 4.170 0.007 0.000 0.290 211 I C 0.198 176.140 176.117 -0.291 0.000 0.999 211 I CA -1.059 60.091 61.300 -0.251 0.000 1.124 211 I CB 1.788 39.525 38.000 -0.439 0.000 1.289 211 I HN -0.062 nan 8.210 nan 0.000 0.441 212 I N 7.064 127.473 120.570 -0.269 0.000 2.304 212 I HA 0.312 4.487 4.170 0.007 0.000 0.291 212 I C -0.139 175.685 176.117 -0.488 0.000 1.018 212 I CA -0.343 60.748 61.300 -0.348 0.000 1.260 212 I CB 0.932 38.706 38.000 -0.377 0.000 1.390 212 I HN 0.385 nan 8.210 nan 0.000 0.475 213 I N 6.535 126.819 120.570 -0.477 0.000 2.282 213 I HA 0.212 4.387 4.170 0.007 0.000 0.290 213 I C 1.322 177.275 176.117 -0.274 0.000 1.090 213 I CA -0.030 61.004 61.300 -0.442 0.000 1.231 213 I CB 1.353 39.104 38.000 -0.415 0.000 1.434 213 I HN 0.708 nan 8.210 nan 0.000 0.487 214 A N 5.095 127.571 122.820 -0.573 0.000 1.968 214 A HA -0.066 4.258 4.320 0.007 0.000 0.217 214 A C 0.453 177.970 177.584 -0.112 0.000 1.169 214 A CA 1.397 53.092 52.037 -0.570 0.000 0.638 214 A CB -0.339 17.744 19.000 -1.528 0.000 0.812 214 A HN 0.824 nan 8.150 nan 0.000 0.446 215 D N -5.142 115.166 120.400 -0.153 0.000 2.653 215 D HA 0.549 5.193 4.640 0.007 0.000 0.258 215 D C -0.652 175.554 176.300 -0.156 0.000 1.252 215 D CA -0.163 53.736 54.000 -0.167 0.000 0.777 215 D CB 0.838 41.550 40.800 -0.148 0.000 1.339 215 D HN -0.086 nan 8.370 nan 0.000 0.422 216 T N -1.036 113.361 114.554 -0.262 0.000 2.853 216 T HA 0.544 4.898 4.350 0.007 0.000 0.311 216 T C -1.906 172.554 174.700 -0.401 0.000 1.307 216 T CA -0.868 61.034 62.100 -0.330 0.000 1.019 216 T CB 1.446 70.034 68.868 -0.467 0.000 1.264 216 T HN 0.546 nan 8.240 nan 0.000 0.497 217 K N 2.875 123.049 120.400 -0.377 0.000 2.394 217 K HA 0.590 4.914 4.320 0.007 0.000 0.260 217 K C -1.390 175.036 176.600 -0.291 0.000 0.967 217 K CA -0.554 55.580 56.287 -0.256 0.000 0.855 217 K CB 0.532 32.960 32.500 -0.120 0.000 1.101 217 K HN 0.371 nan 8.250 nan 0.000 0.433 218 F N 1.642 121.544 119.950 -0.080 0.000 2.432 218 F HA 0.394 4.925 4.527 0.006 0.000 0.329 218 F C 0.324 175.975 175.800 -0.247 0.000 1.076 218 F CA -0.731 57.127 58.000 -0.236 0.000 1.018 218 F CB 1.560 40.334 39.000 -0.377 0.000 1.201 218 F HN 0.474 nan 8.300 nan 0.000 0.489 219 E N 1.357 121.451 120.200 -0.178 0.000 2.234 219 E HA 0.550 4.904 4.350 0.007 0.000 0.266 219 E C -1.851 174.492 176.600 -0.429 0.000 0.877 219 E CA -0.459 55.844 56.400 -0.161 0.000 0.758 219 E CB 1.186 30.868 29.700 -0.030 0.000 1.170 219 E HN 0.391 nan 8.360 nan 0.000 0.415 220 F N 1.252 121.228 119.950 0.043 0.000 2.579 220 F HA 0.726 5.256 4.527 0.005 0.000 0.324 220 F C 0.805 176.599 175.800 -0.010 0.000 1.058 220 F CA -0.441 57.549 58.000 -0.016 0.000 0.944 220 F CB 2.300 41.276 39.000 -0.041 0.000 1.245 220 F HN 0.499 nan 8.300 nan 0.000 0.477 221 G N 0.497 109.391 108.800 0.156 0.000 2.816 221 G HA2 0.795 4.760 3.960 0.007 0.000 0.288 221 G HA3 0.795 4.760 3.960 0.007 0.000 0.288 221 G C -1.796 173.119 174.900 0.024 0.000 1.334 221 G CA -0.834 44.318 45.100 0.088 0.000 0.978 221 G HN 0.432 nan 8.290 nan 0.000 0.493 222 I N -0.512 120.062 120.570 0.007 0.000 2.686 222 I HA 0.351 4.525 4.170 0.007 0.000 0.295 222 I C -1.457 174.659 176.117 -0.002 0.000 1.114 222 I CA -0.844 60.442 61.300 -0.024 0.000 1.038 222 I CB 2.590 40.587 38.000 -0.005 0.000 1.238 222 I HN 0.283 nan 8.210 nan 0.000 0.420 223 D N 4.092 124.468 120.400 -0.040 0.000 2.467 223 D HA 0.205 4.849 4.640 0.007 0.000 0.220 223 D C 0.605 176.909 176.300 0.007 0.000 1.103 223 D CA -0.093 53.915 54.000 0.013 0.000 0.886 223 D CB 1.024 41.808 40.800 -0.026 0.000 1.025 223 D HN 0.636 nan 8.370 nan 0.000 0.514 224 E N 2.020 122.236 120.200 0.026 0.000 2.409 224 E HA -0.146 4.209 4.350 0.007 0.000 0.198 224 E C 1.161 177.763 176.600 0.004 0.000 1.024 224 E CA 0.568 56.975 56.400 0.012 0.000 0.861 224 E CB 0.451 30.163 29.700 0.020 0.000 0.788 224 E HN 0.164 nan 8.360 nan 0.000 0.521 225 K N -0.338 120.066 120.400 0.006 0.000 2.314 225 K HA -0.024 4.301 4.320 0.007 0.000 0.198 225 K C 1.684 178.278 176.600 -0.009 0.000 1.045 225 K CA 1.282 57.568 56.287 -0.001 0.000 0.988 225 K CB 0.334 32.835 32.500 0.002 0.000 0.783 225 K HN 0.143 nan 8.250 nan 0.000 0.484 226 T N -3.802 110.744 114.554 -0.014 0.000 2.959 226 T HA 0.131 4.485 4.350 0.007 0.000 0.254 226 T C 0.397 175.079 174.700 -0.030 0.000 1.003 226 T CA 0.046 62.133 62.100 -0.023 0.000 0.950 226 T CB -0.209 68.643 68.868 -0.027 0.000 1.090 226 T HN 0.337 nan 8.240 nan 0.000 0.503 227 N N 1.212 119.895 118.700 -0.029 0.000 2.780 227 N HA -0.150 4.594 4.740 0.007 0.000 0.248 227 N C -1.079 174.398 175.510 -0.055 0.000 1.102 227 N CA 0.324 53.352 53.050 -0.037 0.000 0.697 227 N CB -0.714 37.751 38.487 -0.037 0.000 1.028 227 N HN 0.694 nan 8.380 nan 0.000 0.554 228 E N 0.674 120.837 120.200 -0.061 0.000 2.231 228 E HA 0.343 4.698 4.350 0.007 0.000 0.277 228 E C 0.332 176.874 176.600 -0.097 0.000 0.999 228 E CA -0.755 55.597 56.400 -0.081 0.000 0.827 228 E CB 1.134 30.788 29.700 -0.077 0.000 1.101 228 E HN 0.159 nan 8.360 nan 0.000 0.393 229 I N 3.908 124.410 120.570 -0.114 0.000 2.416 229 I HA 0.172 4.346 4.170 0.007 0.000 0.288 229 I C -0.004 176.074 176.117 -0.065 0.000 1.051 229 I CA -0.192 61.035 61.300 -0.122 0.000 1.375 229 I CB 0.032 37.882 38.000 -0.249 0.000 1.407 229 I HN 0.346 nan 8.210 nan 0.000 0.516 230 I N 6.592 127.148 120.570 -0.022 0.000 2.474 230 I HA 0.292 4.467 4.170 0.007 0.000 0.294 230 I C -0.156 176.015 176.117 0.091 0.000 1.005 230 I CA -1.127 60.141 61.300 -0.053 0.000 1.113 230 I CB 1.763 39.581 38.000 -0.304 0.000 1.289 230 I HN 0.280 nan 8.210 nan 0.000 0.436 231 L N 7.587 128.850 121.223 0.066 0.000 2.313 231 L HA 0.414 4.759 4.340 0.007 0.000 0.282 231 L C 0.135 176.911 176.870 -0.156 0.000 1.092 231 L CA 0.230 55.059 54.840 -0.018 0.000 0.831 231 L CB 0.757 42.872 42.059 0.093 0.000 1.159 231 L HN 0.493 nan 8.230 nan 0.000 0.442 232 V N 1.949 121.673 119.914 -0.317 0.000 3.229 232 V HA 0.750 4.875 4.120 0.007 0.000 0.310 232 V C 0.289 176.223 176.094 -0.267 0.000 1.206 232 V CA -0.557 61.360 62.300 -0.639 0.000 1.051 232 V CB 1.242 32.822 31.823 -0.404 0.000 1.183 232 V HN 0.861 nan 8.190 nan 0.000 0.466 233 D N 0.467 120.803 120.400 -0.106 0.000 3.555 233 D HA -0.248 4.396 4.640 0.007 0.000 0.255 233 D C 0.131 176.604 176.300 0.288 0.000 1.942 233 D CA 1.777 55.936 54.000 0.265 0.000 1.112 233 D CB -0.387 40.518 40.800 0.175 0.000 0.856 233 D HN 1.259 nan 8.370 nan 0.000 1.027 234 E N -0.448 119.881 120.200 0.215 0.000 2.313 234 E HA 0.478 4.832 4.350 0.007 0.000 0.276 234 E C -0.742 175.862 176.600 0.006 0.000 1.031 234 E CA -0.841 55.636 56.400 0.128 0.000 0.857 234 E CB 1.224 30.988 29.700 0.107 0.000 1.040 234 E HN 0.208 nan 8.360 nan 0.000 0.408 235 V N 5.209 125.071 119.914 -0.086 0.000 2.409 235 V HA 0.119 4.244 4.120 0.007 0.000 0.291 235 V C -0.061 175.962 176.094 -0.118 0.000 1.020 235 V CA -1.018 61.200 62.300 -0.136 0.000 0.848 235 V CB 1.284 32.898 31.823 -0.348 0.000 0.990 235 V HN 0.747 nan 8.190 nan 0.000 0.430 236 L N 3.855 124.956 121.223 -0.203 0.000 3.762 236 L HA -0.142 4.203 4.340 0.007 0.000 0.460 236 L C 0.719 177.679 176.870 0.150 0.000 1.255 236 L CA 1.573 56.275 54.840 -0.229 0.000 0.783 236 L CB -2.349 39.199 42.059 -0.852 0.000 1.600 236 L HN 1.106 nan 8.230 nan 0.000 0.862 237 T N -3.895 110.698 114.554 0.065 0.000 2.948 237 T HA 0.697 5.051 4.350 0.007 0.000 0.285 237 T C -1.534 172.940 174.700 -0.377 0.000 1.019 237 T CA -1.592 60.488 62.100 -0.033 0.000 1.013 237 T CB 2.246 71.096 68.868 -0.029 0.000 1.117 237 T HN -0.043 nan 8.240 nan 0.000 0.533 238 P HA 0.075 nan 4.420 nan 0.000 0.226 238 P C 0.573 177.712 177.300 -0.267 0.000 1.153 238 P CA 0.678 63.316 63.100 -0.770 0.000 0.777 238 P CB 0.071 31.470 31.700 -0.501 0.000 0.794 239 D N -1.463 118.839 120.400 -0.162 0.000 2.271 239 D HA -0.026 4.618 4.640 0.007 0.000 0.206 239 D C 1.682 177.934 176.300 -0.080 0.000 0.967 239 D CA 1.114 55.062 54.000 -0.087 0.000 0.867 239 D CB -0.182 40.578 40.800 -0.067 0.000 0.960 239 D HN 0.209 nan 8.370 nan 0.000 0.509 240 S N -1.264 114.380 115.700 -0.093 0.000 2.540 240 S HA 0.279 4.754 4.470 0.007 0.000 0.218 240 S C 0.544 175.080 174.600 -0.107 0.000 0.977 240 S CA -0.394 57.752 58.200 -0.090 0.000 0.918 240 S CB 0.556 63.697 63.200 -0.098 0.000 0.806 240 S HN -0.124 nan 8.310 nan 0.000 0.496 241 S N 0.481 116.132 115.700 -0.081 0.000 2.579 241 S HA 0.522 4.997 4.470 0.007 0.000 0.272 241 S C -1.037 173.567 174.600 0.008 0.000 1.141 241 S CA -0.965 57.218 58.200 -0.029 0.000 0.843 241 S CB 1.603 64.882 63.200 0.131 0.000 1.122 241 S HN 0.288 nan 8.310 nan 0.000 0.468 242 R N 0.947 121.430 120.500 -0.029 0.000 2.204 242 R HA 0.420 4.764 4.340 0.007 0.000 0.341 242 R C -1.452 174.788 176.300 -0.099 0.000 1.035 242 R CA -0.200 55.842 56.100 -0.097 0.000 0.887 242 R CB 0.225 30.357 30.300 -0.280 0.000 1.114 242 R HN 0.376 nan 8.270 nan 0.000 0.473 243 F N 3.039 122.855 119.950 -0.223 0.000 2.408 243 F HA 0.387 4.918 4.527 0.007 0.000 0.344 243 F C -0.162 175.659 175.800 0.035 0.000 1.112 243 F CA -0.863 57.019 58.000 -0.197 0.000 1.096 243 F CB 0.903 39.790 39.000 -0.189 0.000 1.129 243 F HN 0.306 nan 8.300 nan 0.000 0.486 244 W N 1.637 122.959 121.300 0.035 0.000 2.864 244 W HA 0.267 4.932 4.660 0.008 0.000 0.343 244 W C -0.326 176.240 176.519 0.077 0.000 1.109 244 W CA -1.414 55.961 57.345 0.050 0.000 1.192 244 W CB 1.098 30.518 29.460 -0.066 0.000 1.426 244 W HN 0.254 nan 8.180 nan 0.000 0.529 245 N N 0.600 119.540 118.700 0.400 0.000 2.420 245 N HA 0.173 4.917 4.740 0.007 0.000 0.262 245 N C 1.222 176.837 175.510 0.175 0.000 1.144 245 N CA 0.575 53.804 53.050 0.299 0.000 0.952 245 N CB 1.287 39.890 38.487 0.194 0.000 1.081 245 N HN 0.591 nan 8.380 nan 0.000 0.480 246 G N 2.831 111.700 108.800 0.114 0.000 2.432 246 G HA2 -0.223 3.741 3.960 0.007 0.000 0.219 246 G HA3 -0.223 3.741 3.960 0.007 0.000 0.219 246 G C 1.280 176.239 174.900 0.099 0.000 1.135 246 G CA 0.909 46.050 45.100 0.068 0.000 0.767 246 G HN 0.698 nan 8.290 nan 0.000 0.550 247 A N 1.146 124.014 122.820 0.079 0.000 1.933 247 A HA 0.018 4.342 4.320 0.007 0.000 0.218 247 A C 2.575 180.187 177.584 0.046 0.000 1.175 247 A CA 2.310 54.381 52.037 0.057 0.000 0.628 247 A CB -0.483 18.542 19.000 0.041 0.000 0.814 247 A HN 0.726 nan 8.150 nan 0.000 0.444 248 S N -2.237 113.488 115.700 0.041 0.000 2.575 248 S HA 0.137 4.611 4.470 0.007 0.000 0.215 248 S C 0.355 174.940 174.600 -0.024 0.000 0.966 248 S CA -0.413 57.783 58.200 -0.007 0.000 0.911 248 S CB -0.604 62.575 63.200 -0.035 0.000 0.780 248 S HN 0.446 nan 8.310 nan 0.000 0.514 249 Y N 2.953 123.198 120.300 -0.092 0.000 2.544 249 Y HA 0.414 4.968 4.550 0.007 0.000 0.330 249 Y C 0.038 175.869 175.900 -0.114 0.000 1.136 249 Y CA -0.026 57.995 58.100 -0.132 0.000 1.417 249 Y CB 0.262 38.683 38.460 -0.065 0.000 1.229 249 Y HN 0.076 nan 8.280 nan 0.000 0.532 250 K N 5.553 125.480 120.400 -0.787 0.000 2.541 250 K HA 0.429 4.754 4.320 0.007 0.000 0.250 250 K C -1.463 174.653 176.600 -0.808 0.000 0.950 250 K CA -0.849 55.031 56.287 -0.679 0.000 0.805 250 K CB 1.679 33.955 32.500 -0.374 0.000 1.166 250 K HN 0.507 nan 8.250 nan 0.000 0.430 251 V N 2.081 121.579 119.914 -0.693 0.000 2.740 251 V HA 0.229 4.353 4.120 0.007 0.000 0.303 251 V C 1.355 177.266 176.094 -0.305 0.000 1.054 251 V CA 1.318 63.361 62.300 -0.428 0.000 1.106 251 V CB 0.986 32.681 31.823 -0.213 0.000 0.957 251 V HN 1.128 nan 8.190 nan 0.000 0.486 252 G N 3.062 111.688 108.800 -0.289 0.000 2.175 252 G HA2 -0.180 3.784 3.960 0.007 0.000 0.244 252 G HA3 -0.180 3.784 3.960 0.007 0.000 0.244 252 G C -0.053 174.694 174.900 -0.255 0.000 0.982 252 G CA 0.282 45.236 45.100 -0.242 0.000 0.641 252 G HN 0.679 nan 8.290 nan 0.000 0.527 253 E N -0.499 119.512 120.200 -0.316 0.000 2.410 253 E HA 0.628 4.982 4.350 0.007 0.000 0.269 253 E C -0.508 175.882 176.600 -0.349 0.000 0.937 253 E CA -0.576 55.653 56.400 -0.286 0.000 0.793 253 E CB 1.795 31.331 29.700 -0.273 0.000 1.314 253 E HN 0.075 nan 8.360 nan 0.000 0.447 254 S N 0.841 116.374 115.700 -0.280 0.000 2.580 254 S HA 0.164 4.638 4.470 0.007 0.000 0.274 254 S C -0.726 173.654 174.600 -0.368 0.000 1.329 254 S CA -0.623 57.407 58.200 -0.283 0.000 1.036 254 S CB 0.515 63.620 63.200 -0.158 0.000 0.919 254 S HN 0.228 nan 8.310 nan 0.000 0.515 255 Q N 2.373 121.859 119.800 -0.523 0.000 2.235 255 Q HA 0.401 4.745 4.340 0.007 0.000 0.256 255 Q C -0.813 174.953 176.000 -0.389 0.000 0.951 255 Q CA -0.738 54.660 55.803 -0.675 0.000 0.890 255 Q CB 0.887 28.636 28.738 -1.649 0.000 1.279 255 Q HN 0.588 nan 8.270 nan 0.000 0.444 256 D N 0.665 120.907 120.400 -0.263 0.000 2.344 256 D HA 0.055 4.700 4.640 0.007 0.000 0.244 256 D C -0.022 176.280 176.300 0.003 0.000 1.134 256 D CA -0.005 53.921 54.000 -0.124 0.000 0.930 256 D CB 0.929 41.647 40.800 -0.137 0.000 1.175 256 D HN 0.333 nan 8.370 nan 0.000 0.437 257 S N 1.264 116.986 115.700 0.037 0.000 2.505 257 S HA -0.014 4.461 4.470 0.007 0.000 0.276 257 S C 1.079 175.719 174.600 0.067 0.000 1.274 257 S CA -0.455 57.825 58.200 0.133 0.000 1.053 257 S CB 0.089 63.312 63.200 0.038 0.000 0.919 257 S HN 0.435 nan 8.310 nan 0.000 0.490 258 Y N 4.383 124.719 120.300 0.060 0.000 2.114 258 Y HA -0.228 4.326 4.550 0.007 0.000 0.282 258 Y C 2.072 177.893 175.900 -0.132 0.000 1.165 258 Y CA 2.735 60.842 58.100 0.012 0.000 1.148 258 Y CB 0.015 38.570 38.460 0.157 0.000 0.972 258 Y HN 0.876 nan 8.280 nan 0.000 0.504 259 D N -1.528 118.892 120.400 0.034 0.000 2.324 259 D HA -0.039 4.605 4.640 0.007 0.000 0.212 259 D C 1.196 177.366 176.300 -0.217 0.000 0.984 259 D CA 0.673 54.553 54.000 -0.201 0.000 0.885 259 D CB -0.312 40.339 40.800 -0.249 0.000 0.996 259 D HN 0.346 nan 8.370 nan 0.000 0.505 260 K N -0.345 119.973 120.400 -0.137 0.000 2.358 260 K HA 0.114 4.438 4.320 0.007 0.000 0.200 260 K C 1.607 178.130 176.600 -0.129 0.000 1.030 260 K CA -0.145 56.084 56.287 -0.096 0.000 1.097 260 K CB 0.788 33.257 32.500 -0.051 0.000 0.862 260 K HN -0.117 nan 8.250 nan 0.000 0.534 261 Q N 0.602 120.242 119.800 -0.267 0.000 2.124 261 Q HA -0.110 4.234 4.340 0.007 0.000 0.202 261 Q C 1.274 177.171 176.000 -0.170 0.000 0.977 261 Q CA 1.794 57.452 55.803 -0.241 0.000 0.850 261 Q CB -0.168 28.354 28.738 -0.360 0.000 0.901 261 Q HN 0.206 nan 8.270 nan 0.000 0.429 262 F N -0.264 119.688 119.950 0.004 0.000 2.095 262 F HA -0.199 4.332 4.527 0.008 0.000 0.298 262 F C 1.978 177.835 175.800 0.096 0.000 1.104 262 F CA 1.031 59.048 58.000 0.027 0.000 1.232 262 F CB -1.211 37.777 39.000 -0.019 0.000 0.987 262 F HN 0.182 nan 8.300 nan 0.000 0.475 263 L N 0.573 121.948 121.223 0.253 0.000 2.017 263 L HA -0.140 4.205 4.340 0.007 0.000 0.208 263 L C 2.389 179.442 176.870 0.304 0.000 1.073 263 L CA 1.708 56.702 54.840 0.257 0.000 0.745 263 L CB -0.745 41.413 42.059 0.166 0.000 0.894 263 L HN -0.020 nan 8.230 nan 0.000 0.432 264 R N -0.299 120.316 120.500 0.192 0.000 2.073 264 R HA -0.154 4.190 4.340 0.007 0.000 0.234 264 R C 1.966 178.415 176.300 0.250 0.000 1.134 264 R CA 1.657 57.892 56.100 0.224 0.000 0.952 264 R CB -0.530 29.831 30.300 0.102 0.000 0.850 264 R HN 0.433 nan 8.270 nan 0.000 0.433 265 D N -0.600 119.917 120.400 0.196 0.000 2.144 265 D HA -0.194 4.451 4.640 0.007 0.000 0.199 265 D C 1.441 177.860 176.300 0.198 0.000 0.984 265 D CA 0.843 54.943 54.000 0.167 0.000 0.834 265 D CB -0.305 40.581 40.800 0.144 0.000 0.955 265 D HN 0.293 nan 8.370 nan 0.000 0.465 266 W N 1.544 122.903 121.300 0.098 0.000 2.355 266 W HA -0.099 4.565 4.660 0.007 0.000 0.309 266 W C 1.984 178.550 176.519 0.078 0.000 1.206 266 W CA 1.116 58.510 57.345 0.081 0.000 1.284 266 W CB -0.476 29.034 29.460 0.083 0.000 1.145 266 W HN -0.096 nan 8.180 nan 0.000 0.502 267 L N 0.255 121.534 121.223 0.094 0.000 1.994 267 L HA -0.264 4.080 4.340 0.007 0.000 0.208 267 L C 2.860 179.618 176.870 -0.186 0.000 1.071 267 L CA 2.341 57.106 54.840 -0.125 0.000 0.745 267 L CB -1.683 40.504 42.059 0.212 0.000 0.892 267 L HN 0.161 nan 8.230 nan 0.000 0.431 268 T N -2.464 112.056 114.554 -0.058 0.000 2.821 268 T HA -0.113 4.242 4.350 0.007 0.000 0.267 268 T C 1.949 176.571 174.700 -0.129 0.000 1.046 268 T CA 0.894 62.929 62.100 -0.108 0.000 1.139 268 T CB -0.424 68.415 68.868 -0.049 0.000 0.871 268 T HN 0.303 nan 8.240 nan 0.000 0.454 269 A N 2.514 125.261 122.820 -0.121 0.000 1.978 269 A HA -0.100 4.225 4.320 0.007 0.000 0.220 269 A C 2.251 179.714 177.584 -0.202 0.000 1.170 269 A CA 1.561 53.521 52.037 -0.128 0.000 0.636 269 A CB -0.627 18.320 19.000 -0.089 0.000 0.810 269 A HN 0.650 nan 8.150 nan 0.000 0.448 270 N N -0.746 117.752 118.700 -0.337 0.000 2.230 270 N HA 0.025 4.769 4.740 0.007 0.000 0.202 270 N C -0.527 174.829 175.510 -0.257 0.000 1.119 270 N CA 0.085 52.929 53.050 -0.343 0.000 0.851 270 N CB 0.479 38.611 38.487 -0.591 0.000 0.990 270 N HN 0.113 nan 8.380 nan 0.000 0.497 271 K N 0.373 120.645 120.400 -0.214 0.000 3.071 271 K HA -0.145 4.179 4.320 0.007 0.000 0.265 271 K C 0.449 176.950 176.600 -0.165 0.000 1.060 271 K CA 0.372 56.559 56.287 -0.167 0.000 0.767 271 K CB -2.056 30.371 32.500 -0.122 0.000 1.241 271 K HN 0.364 nan 8.250 nan 0.000 0.486 272 L N 0.438 121.539 121.223 -0.204 0.000 2.728 272 L HA 0.057 4.402 4.340 0.007 0.000 0.238 272 L C 0.730 177.546 176.870 -0.090 0.000 1.143 272 L CA -0.349 54.401 54.840 -0.150 0.000 0.937 272 L CB 0.028 41.957 42.059 -0.216 0.000 1.225 272 L HN 0.219 nan 8.230 nan 0.000 0.507 273 N N 1.180 119.781 118.700 -0.165 0.000 2.468 273 N HA 0.031 4.775 4.740 0.007 0.000 0.265 273 N C 1.051 176.448 175.510 -0.188 0.000 1.199 273 N CA 0.930 53.814 53.050 -0.276 0.000 0.928 273 N CB 1.204 39.226 38.487 -0.775 0.000 1.059 273 N HN 0.208 nan 8.380 nan 0.000 0.467 274 G N 0.593 109.397 108.800 0.005 0.000 2.184 274 G HA2 -0.274 3.690 3.960 0.007 0.000 0.264 274 G HA3 -0.274 3.690 3.960 0.007 0.000 0.264 274 G C -0.190 174.733 174.900 0.039 0.000 0.975 274 G CA 0.355 45.484 45.100 0.050 0.000 0.642 274 G HN 0.597 nan 8.290 nan 0.000 0.536 275 V N 0.965 120.899 119.914 0.033 0.000 2.465 275 V HA 0.406 4.531 4.120 0.007 0.000 0.279 275 V C 0.672 176.800 176.094 0.056 0.000 1.045 275 V CA -0.709 61.608 62.300 0.029 0.000 0.938 275 V CB 1.333 33.161 31.823 0.007 0.000 0.986 275 V HN 0.384 nan 8.190 nan 0.000 0.467 276 N N 2.432 121.160 118.700 0.047 0.000 2.503 276 N HA 0.497 5.241 4.740 0.007 0.000 0.267 276 N C 1.052 176.594 175.510 0.054 0.000 1.214 276 N CA 0.733 53.814 53.050 0.052 0.000 0.959 276 N CB 0.782 39.292 38.487 0.039 0.000 1.142 276 N HN 1.100 nan 8.380 nan 0.000 0.455 277 G N -0.598 108.237 108.800 0.059 0.000 2.176 277 G HA2 -0.233 3.731 3.960 0.007 0.000 0.252 277 G HA3 -0.233 3.731 3.960 0.007 0.000 0.252 277 G C -0.398 174.549 174.900 0.079 0.000 1.024 277 G CA -0.023 45.113 45.100 0.060 0.000 0.755 277 G HN 0.395 nan 8.290 nan 0.000 0.507 278 V N 0.711 120.689 119.914 0.106 0.000 2.439 278 V HA 0.480 4.605 4.120 0.007 0.000 0.282 278 V C 0.676 176.865 176.094 0.157 0.000 1.039 278 V CA -0.608 61.786 62.300 0.157 0.000 0.913 278 V CB 1.812 33.757 31.823 0.203 0.000 0.983 278 V HN 0.302 nan 8.190 nan 0.000 0.460 279 K N 5.342 125.836 120.400 0.156 0.000 2.213 279 K HA 0.536 4.861 4.320 0.007 0.000 0.270 279 K C -0.531 176.092 176.600 0.038 0.000 1.002 279 K CA -0.550 55.788 56.287 0.085 0.000 0.868 279 K CB 1.118 33.653 32.500 0.059 0.000 1.093 279 K HN 0.637 nan 8.250 nan 0.000 0.454 280 M N 5.227 124.780 119.600 -0.078 0.000 2.233 280 M HA 0.186 4.671 4.480 0.007 0.000 0.350 280 M C -2.024 174.046 176.300 -0.385 0.000 1.176 280 M CA -1.693 53.395 55.300 -0.355 0.000 1.150 280 M CB 0.638 33.107 32.600 -0.219 0.000 1.530 280 M HN 0.321 nan 8.290 nan 0.000 0.459 281 P HA 0.029 nan 4.420 nan 0.000 0.272 281 P C -0.120 177.008 177.300 -0.287 0.000 1.223 281 P CA -0.147 62.719 63.100 -0.390 0.000 0.784 281 P CB 0.562 31.988 31.700 -0.457 0.000 0.923 282 Q N 2.274 121.967 119.800 -0.178 0.000 2.112 282 Q HA -0.243 4.102 4.340 0.007 0.000 0.206 282 Q C 1.377 177.290 176.000 -0.144 0.000 0.987 282 Q CA 2.358 58.084 55.803 -0.129 0.000 0.858 282 Q CB -0.794 27.892 28.738 -0.086 0.000 0.905 282 Q HN 0.532 nan 8.270 nan 0.000 0.420 283 D N -0.580 119.720 120.400 -0.167 0.000 2.144 283 D HA -0.177 4.467 4.640 0.007 0.000 0.199 283 D C 1.611 177.780 176.300 -0.217 0.000 0.984 283 D CA 0.991 54.886 54.000 -0.175 0.000 0.834 283 D CB -0.216 40.488 40.800 -0.160 0.000 0.955 283 D HN 0.319 nan 8.370 nan 0.000 0.465 284 I N 1.275 121.691 120.570 -0.257 0.000 2.286 284 I HA -0.163 4.012 4.170 0.007 0.000 0.245 284 I C 2.801 178.834 176.117 -0.141 0.000 1.104 284 I CA 0.381 61.549 61.300 -0.221 0.000 1.397 284 I CB -1.037 36.773 38.000 -0.316 0.000 1.072 284 I HN -0.054 nan 8.210 nan 0.000 0.417 285 V N 1.484 121.317 119.914 -0.135 0.000 2.282 285 V HA -0.300 3.824 4.120 0.007 0.000 0.249 285 V C 2.239 178.303 176.094 -0.051 0.000 1.057 285 V CA 2.100 64.360 62.300 -0.068 0.000 1.032 285 V CB -0.713 31.073 31.823 -0.062 0.000 0.645 285 V HN 0.345 nan 8.190 nan 0.000 0.447 286 D N -0.346 120.001 120.400 -0.089 0.000 2.117 286 D HA -0.101 4.543 4.640 0.007 0.000 0.198 286 D C 2.418 178.645 176.300 -0.121 0.000 0.982 286 D CA 1.045 54.995 54.000 -0.083 0.000 0.828 286 D CB -0.299 40.447 40.800 -0.090 0.000 0.967 286 D HN 0.404 nan 8.370 nan 0.000 0.464 287 R N 0.323 120.685 120.500 -0.232 0.000 2.092 287 R HA -0.039 4.306 4.340 0.007 0.000 0.231 287 R C 2.242 178.429 176.300 -0.188 0.000 1.119 287 R CA 1.166 57.018 56.100 -0.413 0.000 0.970 287 R CB -0.658 29.059 30.300 -0.972 0.000 0.864 287 R HN 0.172 nan 8.270 nan 0.000 0.440 288 T N 0.983 115.513 114.554 -0.041 0.000 2.674 288 T HA -0.159 4.196 4.350 0.007 0.000 0.265 288 T C 1.842 176.551 174.700 0.015 0.000 1.039 288 T CA 1.343 63.484 62.100 0.068 0.000 1.150 288 T CB -0.198 68.735 68.868 0.107 0.000 0.864 288 T HN 0.297 nan 8.240 nan 0.000 0.427 289 R N 1.055 121.602 120.500 0.080 0.000 2.105 289 R HA -0.043 4.302 4.340 0.007 0.000 0.239 289 R C 2.534 178.884 176.300 0.084 0.000 1.135 289 R CA 1.386 57.572 56.100 0.143 0.000 0.967 289 R CB -0.450 29.905 30.300 0.091 0.000 0.861 289 R HN 0.375 nan 8.270 nan 0.000 0.442 290 A N 1.024 123.860 122.820 0.026 0.000 1.972 290 A HA -0.131 4.193 4.320 0.007 0.000 0.219 290 A C 1.835 179.437 177.584 0.029 0.000 1.169 290 A CA 1.259 53.312 52.037 0.027 0.000 0.635 290 A CB -0.252 18.739 19.000 -0.015 0.000 0.810 290 A HN 0.156 nan 8.150 nan 0.000 0.446 291 K N -0.813 119.576 120.400 -0.018 0.000 2.057 291 K HA -0.099 4.225 4.320 0.007 0.000 0.206 291 K C 1.708 178.319 176.600 0.018 0.000 1.050 291 K CA 1.328 57.575 56.287 -0.067 0.000 0.935 291 K CB -0.746 31.630 32.500 -0.208 0.000 0.715 291 K HN 0.625 nan 8.250 nan 0.000 0.439 292 Y N 1.156 121.515 120.300 0.097 0.000 2.181 292 Y HA -0.102 4.452 4.550 0.007 0.000 0.288 292 Y C 2.271 178.187 175.900 0.026 0.000 1.146 292 Y CA 0.845 58.973 58.100 0.048 0.000 1.164 292 Y CB -0.610 37.815 38.460 -0.058 0.000 0.982 292 Y HN -0.044 nan 8.280 nan 0.000 0.515 293 I N -0.490 120.152 120.570 0.119 0.000 2.226 293 I HA -0.251 3.923 4.170 0.007 0.000 0.245 293 I C 2.390 178.613 176.117 0.177 0.000 1.100 293 I CA 1.577 62.918 61.300 0.068 0.000 1.374 293 I CB -0.240 37.799 38.000 0.065 0.000 1.057 293 I HN 0.114 nan 8.210 nan 0.000 0.413 294 E N 1.347 121.649 120.200 0.170 0.000 2.077 294 E HA -0.188 4.167 4.350 0.007 0.000 0.193 294 E C 2.132 178.858 176.600 0.210 0.000 0.989 294 E CA 1.594 58.102 56.400 0.180 0.000 0.800 294 E CB -0.150 29.650 29.700 0.167 0.000 0.746 294 E HN 0.418 nan 8.360 nan 0.000 0.452 295 A N -0.283 122.713 122.820 0.293 0.000 1.877 295 A HA -0.191 4.133 4.320 0.007 0.000 0.216 295 A C 2.240 179.903 177.584 0.131 0.000 1.186 295 A CA 1.653 53.830 52.037 0.232 0.000 0.620 295 A CB -1.081 18.104 19.000 0.309 0.000 0.822 295 A HN 0.536 nan 8.150 nan 0.000 0.443 296 Y N 0.819 121.137 120.300 0.031 0.000 2.145 296 Y HA -0.184 4.370 4.550 0.007 0.000 0.286 296 Y C 2.254 178.100 175.900 -0.089 0.000 1.145 296 Y CA 2.237 60.301 58.100 -0.061 0.000 1.148 296 Y CB -0.342 38.058 38.460 -0.100 0.000 0.981 296 Y HN 0.459 nan 8.280 nan 0.000 0.507 297 E N -0.814 119.301 120.200 -0.142 0.000 2.072 297 E HA -0.208 4.146 4.350 0.007 0.000 0.191 297 E C 2.251 178.718 176.600 -0.222 0.000 0.985 297 E CA 1.772 58.049 56.400 -0.206 0.000 0.801 297 E CB -0.338 29.385 29.700 0.038 0.000 0.750 297 E HN 0.602 nan 8.360 nan 0.000 0.452 298 T N 0.076 114.548 114.554 -0.137 0.000 2.821 298 T HA -0.092 4.262 4.350 0.007 0.000 0.267 298 T C 1.932 176.481 174.700 -0.252 0.000 1.046 298 T CA 0.827 62.841 62.100 -0.144 0.000 1.139 298 T CB -0.135 68.693 68.868 -0.066 0.000 0.871 298 T HN 0.045 nan 8.240 nan 0.000 0.454 299 L N 0.083 121.106 121.223 -0.332 0.000 2.209 299 L HA 0.147 4.492 4.340 0.007 0.000 0.207 299 L C 3.003 179.363 176.870 -0.849 0.000 1.094 299 L CA 1.018 55.575 54.840 -0.471 0.000 0.790 299 L CB -0.441 41.369 42.059 -0.416 0.000 0.932 299 L HN 0.262 nan 8.230 nan 0.000 0.447 300 T N -1.047 112.926 114.554 -0.969 0.000 3.054 300 T HA 0.099 4.453 4.350 0.007 0.000 0.259 300 T C 1.396 175.780 174.700 -0.526 0.000 1.092 300 T CA 0.940 62.374 62.100 -1.110 0.000 1.121 300 T CB 0.131 68.355 68.868 -1.073 0.000 0.912 300 T HN 0.576 nan 8.240 nan 0.000 0.489 301 G N 1.328 109.898 108.800 -0.383 0.000 2.162 301 G HA2 -0.250 3.715 3.960 0.007 0.000 0.260 301 G HA3 -0.250 3.715 3.960 0.007 0.000 0.260 301 G C 0.322 175.126 174.900 -0.159 0.000 0.976 301 G CA 0.445 45.427 45.100 -0.197 0.000 0.655 301 G HN 0.560 nan 8.290 nan 0.000 0.533 302 S N 0.035 115.594 115.700 -0.234 0.000 2.646 302 S HA 0.633 5.108 4.470 0.007 0.000 0.276 302 S C 0.191 174.783 174.600 -0.013 0.000 1.222 302 S CA -0.568 57.569 58.200 -0.105 0.000 1.014 302 S CB 1.868 65.034 63.200 -0.056 0.000 0.991 302 S HN 0.315 nan 8.310 nan 0.000 0.533 303 K N 1.719 122.189 120.400 0.116 0.000 2.206 303 K HA 0.162 4.486 4.320 0.007 0.000 0.264 303 K C -1.234 175.570 176.600 0.340 0.000 0.967 303 K CA -0.411 55.987 56.287 0.187 0.000 0.844 303 K CB 1.101 33.664 32.500 0.105 0.000 1.099 303 K HN 0.762 nan 8.250 nan 0.000 0.441 304 W N 4.359 125.781 121.300 0.204 0.000 2.342 304 W HA 0.083 4.748 4.660 0.008 0.000 0.310 304 W C -0.013 176.580 176.519 0.123 0.000 1.128 304 W CA -0.268 57.188 57.345 0.185 0.000 1.322 304 W CB 1.080 30.655 29.460 0.192 0.000 1.251 304 W HN 0.602 nan 8.180 nan 0.000 0.439 305 S N 3.367 118.822 115.700 -0.408 0.000 2.406 305 S HA -0.103 4.372 4.470 0.007 0.000 0.228 305 S C -0.229 174.241 174.600 -0.217 0.000 1.020 305 S CA 1.698 59.741 58.200 -0.262 0.000 0.965 305 S CB -0.160 62.905 63.200 -0.224 0.000 0.798 305 S HN 0.798 nan 8.310 nan 0.000 0.488 306 H N 0.000 118.600 119.070 -0.783 0.000 2.539 306 H HA 0.000 4.560 4.556 0.007 0.000 0.296 306 H CA 0.000 55.768 56.048 -0.466 0.000 1.023 306 H CB 0.000 29.705 29.762 -0.095 0.000 1.292 306 H HN 0.000 nan 8.280 nan 0.000 0.496