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 3cwt_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.227 176.300 -0.122 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.113 0.000 1.302 2 Y N 1.719 122.051 120.300 0.053 0.000 2.528 2 Y HA 0.862 5.417 4.550 0.008 0.000 0.335 2 Y C 0.152 176.048 175.900 -0.006 0.000 1.093 2 Y CA -0.010 58.105 58.100 0.025 0.000 1.134 2 Y CB 1.925 40.401 38.460 0.028 0.000 1.253 2 Y HN 0.268 nan 8.280 nan 0.000 0.478 3 T N 0.442 115.082 114.554 0.145 0.000 2.912 3 T HA 0.771 5.126 4.350 0.009 0.000 0.299 3 T C -1.597 173.104 174.700 0.003 0.000 1.052 3 T CA -0.798 61.278 62.100 -0.041 0.000 0.996 3 T CB 1.401 70.165 68.868 -0.172 0.000 1.070 3 T HN 0.276 nan 8.240 nan 0.000 0.465 4 L N 3.176 124.395 121.223 -0.008 0.000 2.410 4 L HA 0.562 4.907 4.340 0.009 0.000 0.270 4 L C -0.148 176.765 176.870 0.071 0.000 0.983 4 L CA -0.729 54.147 54.840 0.059 0.000 0.822 4 L CB 2.108 44.241 42.059 0.124 0.000 1.285 4 L HN 0.977 nan 8.230 nan 0.000 0.409 5 N N 0.558 119.297 118.700 0.065 0.000 2.495 5 N HA 0.662 5.407 4.740 0.009 0.000 0.280 5 N C -1.095 174.530 175.510 0.193 0.000 1.168 5 N CA -0.665 52.411 53.050 0.044 0.000 0.978 5 N CB 1.172 39.659 38.487 -0.001 0.000 1.191 5 N HN 0.551 nan 8.380 nan 0.000 0.497 6 W N -1.035 120.319 121.300 0.090 0.000 3.029 6 W HA 0.526 5.191 4.660 0.008 0.000 0.339 6 W C -1.537 174.982 176.519 0.000 0.000 1.198 6 W CA -0.884 56.512 57.345 0.085 0.000 1.148 6 W CB 0.876 30.431 29.460 0.159 0.000 1.451 6 W HN 0.257 nan 8.180 nan 0.000 0.564 7 Q N 2.127 122.173 119.800 0.410 0.000 2.278 7 Q HA 0.405 4.751 4.340 0.009 0.000 0.257 7 Q C -2.268 173.943 176.000 0.352 0.000 0.928 7 Q CA -2.028 53.878 55.803 0.172 0.000 0.932 7 Q CB 1.290 30.064 28.738 0.061 0.000 1.221 7 Q HN 0.197 nan 8.270 nan 0.000 0.434 8 P HA 0.213 nan 4.420 nan 0.000 0.274 8 P C -2.303 175.059 177.300 0.104 0.000 1.231 8 P CA -0.984 62.270 63.100 0.256 0.000 0.790 8 P CB 0.243 32.030 31.700 0.145 0.000 0.951 9 P HA 0.268 nan 4.420 nan 0.000 0.282 9 P C -1.746 175.614 177.300 0.101 0.000 1.259 9 P CA -0.278 62.910 63.100 0.147 0.000 0.826 9 P CB 0.815 32.555 31.700 0.066 0.000 1.064 10 Y N 0.558 120.857 120.300 -0.001 0.000 2.329 10 Y HA 0.231 4.786 4.550 0.008 0.000 0.328 10 Y C -0.517 175.199 175.900 -0.307 0.000 0.992 10 Y CA -0.918 56.971 58.100 -0.353 0.000 1.151 10 Y CB 1.316 39.243 38.460 -0.888 0.000 1.150 10 Y HN 0.272 nan 8.280 nan 0.000 0.450 11 D N 5.406 125.666 120.400 -0.234 0.000 2.517 11 D HA 0.016 4.661 4.640 0.009 0.000 0.220 11 D C 0.243 176.588 176.300 0.075 0.000 1.158 11 D CA 0.070 54.059 54.000 -0.019 0.000 0.992 11 D CB 0.154 40.910 40.800 -0.073 0.000 1.058 11 D HN 0.783 nan 8.370 nan 0.000 0.516 12 W N 1.468 122.916 121.300 0.246 0.000 2.402 12 W HA -0.136 4.528 4.660 0.007 0.000 0.286 12 W C 2.684 179.276 176.519 0.120 0.000 1.221 12 W CA 0.328 57.762 57.345 0.149 0.000 1.257 12 W CB -0.116 29.320 29.460 -0.040 0.000 1.120 12 W HN 0.298 nan 8.180 nan 0.000 0.551 13 S N -0.582 115.316 115.700 0.331 0.000 2.368 13 S HA -0.262 4.213 4.470 0.009 0.000 0.225 13 S C 1.543 176.268 174.600 0.209 0.000 1.030 13 S CA 1.634 59.977 58.200 0.237 0.000 0.999 13 S CB -0.594 62.729 63.200 0.205 0.000 0.844 13 S HN 0.434 nan 8.310 nan 0.000 0.459 14 W N 1.195 122.517 121.300 0.037 0.000 2.379 14 W HA -0.019 4.647 4.660 0.009 0.000 0.307 14 W C 2.192 178.698 176.519 -0.022 0.000 1.200 14 W CA 1.652 58.980 57.345 -0.030 0.000 1.297 14 W CB -0.575 28.800 29.460 -0.141 0.000 1.140 14 W HN 0.355 nan 8.180 nan 0.000 0.507 15 M N 0.354 119.971 119.600 0.029 0.000 2.059 15 M HA -0.188 4.297 4.480 0.009 0.000 0.259 15 M C 1.892 178.154 176.300 -0.063 0.000 1.072 15 M CA 1.872 57.088 55.300 -0.139 0.000 1.117 15 M CB -1.206 31.407 32.600 0.022 0.000 1.320 15 M HN -0.030 nan 8.290 nan 0.000 0.408 16 L N -0.240 121.051 121.223 0.113 0.000 2.079 16 L HA -0.105 4.240 4.340 0.009 0.000 0.210 16 L C 2.496 179.395 176.870 0.049 0.000 1.081 16 L CA 2.070 56.991 54.840 0.135 0.000 0.752 16 L CB -2.617 39.550 42.059 0.180 0.000 0.896 16 L HN 0.552 nan 8.230 nan 0.000 0.433 17 G N -1.164 107.626 108.800 -0.018 0.000 2.402 17 G HA2 -0.318 3.647 3.960 0.009 0.000 0.216 17 G HA3 -0.318 3.647 3.960 0.009 0.000 0.216 17 G C 1.593 176.430 174.900 -0.105 0.000 1.162 17 G CA 0.474 45.542 45.100 -0.053 0.000 0.777 17 G HN 0.316 nan 8.290 nan 0.000 0.539 18 F N 1.481 121.156 119.950 -0.458 0.000 2.075 18 F HA 0.005 4.536 4.527 0.007 0.000 0.297 18 F C 2.435 178.088 175.800 -0.246 0.000 1.113 18 F CA 1.274 58.982 58.000 -0.487 0.000 1.218 18 F CB -0.322 38.108 39.000 -0.949 0.000 0.984 18 F HN 0.045 nan 8.300 nan 0.000 0.472 19 L N -0.091 121.251 121.223 0.199 0.000 2.056 19 L HA -0.146 4.200 4.340 0.009 0.000 0.207 19 L C 2.828 179.758 176.870 0.100 0.000 1.078 19 L CA 1.074 56.011 54.840 0.162 0.000 0.749 19 L CB -1.446 40.654 42.059 0.068 0.000 0.901 19 L HN 0.237 nan 8.230 nan 0.000 0.433 20 A N 0.482 123.345 122.820 0.072 0.000 1.917 20 A HA -0.233 4.092 4.320 0.009 0.000 0.219 20 A C 2.526 180.112 177.584 0.003 0.000 1.182 20 A CA 2.010 54.077 52.037 0.051 0.000 0.633 20 A CB -0.732 18.286 19.000 0.030 0.000 0.819 20 A HN 0.418 nan 8.150 nan 0.000 0.448 21 A N -0.711 122.077 122.820 -0.054 0.000 2.015 21 A HA -0.074 4.252 4.320 0.009 0.000 0.219 21 A C 2.078 179.609 177.584 -0.090 0.000 1.163 21 A CA 1.366 53.348 52.037 -0.092 0.000 0.646 21 A CB -0.270 18.634 19.000 -0.160 0.000 0.806 21 A HN 0.549 nan 8.150 nan 0.000 0.448 22 R N -0.531 119.921 120.500 -0.080 0.000 2.393 22 R HA 0.381 4.726 4.340 0.009 0.000 0.244 22 R C 0.469 176.797 176.300 0.048 0.000 0.920 22 R CA 0.275 56.354 56.100 -0.037 0.000 1.076 22 R CB 0.184 30.448 30.300 -0.060 0.000 1.119 22 R HN 0.381 nan 8.270 nan 0.000 0.524 23 A N 1.161 124.020 122.820 0.065 0.000 2.511 23 A HA 0.179 4.504 4.320 0.009 0.000 0.242 23 A C 0.228 177.866 177.584 0.089 0.000 1.069 23 A CA 0.006 52.107 52.037 0.107 0.000 0.763 23 A CB 0.430 19.489 19.000 0.098 0.000 1.001 23 A HN 0.053 nan 8.150 nan 0.000 0.498 24 V N 3.877 123.864 119.914 0.121 0.000 2.333 24 V HA 0.151 4.276 4.120 0.009 0.000 0.274 24 V C 0.593 176.737 176.094 0.083 0.000 1.028 24 V CA -0.359 62.007 62.300 0.109 0.000 0.851 24 V CB 0.877 32.804 31.823 0.172 0.000 1.000 24 V HN 0.959 nan 8.190 nan 0.000 0.456 25 S N 4.054 119.780 115.700 0.044 0.000 2.642 25 S HA 0.056 4.531 4.470 0.009 0.000 0.308 25 S C 1.231 175.844 174.600 0.021 0.000 1.255 25 S CA 0.675 58.886 58.200 0.019 0.000 1.057 25 S CB 0.289 63.489 63.200 -0.001 0.000 0.785 25 S HN 1.102 nan 8.310 nan 0.000 0.500 26 S N 0.155 115.855 115.700 -0.001 0.000 2.524 26 S HA -0.173 4.302 4.470 0.009 0.000 0.254 26 S C 1.006 175.684 174.600 0.130 0.000 1.258 26 S CA 1.063 59.260 58.200 -0.004 0.000 1.448 26 S CB -1.255 61.947 63.200 0.003 0.000 1.806 26 S HN 0.552 nan 8.310 nan 0.000 0.630 27 V N 0.682 120.697 119.914 0.168 0.000 2.806 27 V HA 0.217 4.342 4.120 0.009 0.000 0.239 27 V C 0.740 176.990 176.094 0.259 0.000 1.113 27 V CA 1.123 63.570 62.300 0.245 0.000 1.137 27 V CB 0.173 32.133 31.823 0.229 0.000 0.865 27 V HN 0.539 nan 8.190 nan 0.000 0.482 28 E N -0.548 119.761 120.200 0.182 0.000 2.336 28 E HA 0.627 4.982 4.350 0.009 0.000 0.267 28 E C -1.252 175.393 176.600 0.074 0.000 0.906 28 E CA -0.522 55.930 56.400 0.086 0.000 0.781 28 E CB 2.145 31.888 29.700 0.072 0.000 1.261 28 E HN 0.054 nan 8.360 nan 0.000 0.436 29 T N 0.958 115.502 114.554 -0.016 0.000 2.937 29 T HA 0.384 4.739 4.350 0.009 0.000 0.297 29 T C -1.048 173.578 174.700 -0.123 0.000 0.991 29 T CA -0.608 61.480 62.100 -0.021 0.000 0.990 29 T CB 1.084 69.993 68.868 0.069 0.000 0.991 29 T HN 0.197 nan 8.240 nan 0.000 0.440 30 V N 2.504 122.374 119.914 -0.073 0.000 2.487 30 V HA 0.907 5.032 4.120 0.009 0.000 0.298 30 V C 0.056 176.051 176.094 -0.165 0.000 1.028 30 V CA -0.746 61.519 62.300 -0.057 0.000 0.860 30 V CB 1.326 33.222 31.823 0.122 0.000 0.991 30 V HN 1.079 nan 8.190 nan 0.000 0.427 31 A N 2.531 125.149 122.820 -0.337 0.000 2.387 31 A HA 0.708 5.033 4.320 0.009 0.000 0.303 31 A C 0.481 178.006 177.584 -0.098 0.000 1.145 31 A CA -0.503 51.381 52.037 -0.256 0.000 0.801 31 A CB 1.078 19.822 19.000 -0.427 0.000 1.342 31 A HN 0.684 nan 8.150 nan 0.000 0.440 32 D N 0.377 120.774 120.400 -0.005 0.000 2.265 32 D HA -0.098 4.547 4.640 0.009 0.000 0.208 32 D C 1.692 178.032 176.300 0.067 0.000 0.977 32 D CA 2.142 56.171 54.000 0.048 0.000 0.871 32 D CB 0.047 40.883 40.800 0.061 0.000 0.925 32 D HN 0.517 nan 8.370 nan 0.000 0.485 33 S N -1.744 114.009 115.700 0.088 0.000 2.604 33 S HA 0.163 4.638 4.470 0.009 0.000 0.235 33 S C 0.212 174.909 174.600 0.162 0.000 1.043 33 S CA -0.653 57.612 58.200 0.108 0.000 0.997 33 S CB 0.177 63.457 63.200 0.133 0.000 0.956 33 S HN 0.331 nan 8.310 nan 0.000 0.535 34 Y N -1.141 119.173 120.300 0.023 0.000 2.638 34 Y HA 0.780 5.334 4.550 0.007 0.000 0.335 34 Y C -1.654 174.356 175.900 0.184 0.000 1.155 34 Y CA -2.361 55.767 58.100 0.047 0.000 1.046 34 Y CB 0.545 39.018 38.460 0.022 0.000 1.303 34 Y HN 0.048 nan 8.280 nan 0.000 0.460 35 Y N 1.586 121.964 120.300 0.131 0.000 2.425 35 Y HA 0.890 5.445 4.550 0.008 0.000 0.344 35 Y C -1.370 174.669 175.900 0.232 0.000 0.969 35 Y CA -0.936 57.243 58.100 0.132 0.000 1.052 35 Y CB 1.884 40.540 38.460 0.326 0.000 1.215 35 Y HN 1.122 nan 8.280 nan 0.000 0.451 36 A N 6.498 129.039 122.820 -0.466 0.000 2.547 36 A HA 0.925 5.250 4.320 0.009 0.000 0.297 36 A C -1.484 175.826 177.584 -0.457 0.000 1.056 36 A CA -0.885 50.977 52.037 -0.293 0.000 0.688 36 A CB 1.707 20.752 19.000 0.074 0.000 1.282 36 A HN 0.953 nan 8.150 nan 0.000 0.400 37 R N -0.204 120.040 120.500 -0.427 0.000 2.728 37 R HA 0.720 5.065 4.340 0.009 0.000 0.274 37 R C -0.514 175.521 176.300 -0.442 0.000 1.030 37 R CA -0.204 55.685 56.100 -0.351 0.000 0.876 37 R CB 0.853 31.023 30.300 -0.217 0.000 1.259 37 R HN 0.998 nan 8.270 nan 0.000 0.468 38 S N 1.031 116.540 115.700 -0.318 0.000 2.592 38 S HA 0.511 4.986 4.470 0.009 0.000 0.271 38 S C 0.011 174.568 174.600 -0.073 0.000 1.326 38 S CA -0.686 57.375 58.200 -0.233 0.000 1.024 38 S CB 0.852 64.038 63.200 -0.023 0.000 0.921 38 S HN 0.520 nan 8.310 nan 0.000 0.527 39 L N 1.210 122.408 121.223 -0.042 0.000 2.493 39 L HA 0.674 5.019 4.340 0.009 0.000 0.265 39 L C -1.187 175.720 176.870 0.062 0.000 0.954 39 L CA -0.730 54.123 54.840 0.022 0.000 0.844 39 L CB 1.967 44.029 42.059 0.005 0.000 1.302 39 L HN 0.995 nan 8.230 nan 0.000 0.405 40 A N 4.524 127.399 122.820 0.092 0.000 2.332 40 A HA 0.700 5.025 4.320 0.009 0.000 0.300 40 A C -1.238 176.412 177.584 0.110 0.000 1.153 40 A CA -0.392 51.710 52.037 0.109 0.000 0.764 40 A CB 1.555 20.625 19.000 0.116 0.000 1.174 40 A HN 0.352 nan 8.150 nan 0.000 0.467 41 V N 3.834 123.829 119.914 0.134 0.000 2.284 41 V HA 0.610 4.735 4.120 0.009 0.000 0.274 41 V C 1.079 177.273 176.094 0.167 0.000 1.023 41 V CA 0.853 63.236 62.300 0.139 0.000 0.808 41 V CB -0.087 31.819 31.823 0.138 0.000 1.035 41 V HN 1.956 nan 8.190 nan 0.000 0.445 42 G N 5.047 113.906 108.800 0.098 0.000 2.531 42 G HA2 -0.230 3.735 3.960 0.009 0.000 0.274 42 G HA3 -0.230 3.735 3.960 0.009 0.000 0.274 42 G C 0.504 175.398 174.900 -0.010 0.000 1.159 42 G CA 0.371 45.497 45.100 0.044 0.000 0.969 42 G HN 0.540 nan 8.290 nan 0.000 0.554 43 E N 0.490 120.605 120.200 -0.142 0.000 2.479 43 E HA 0.217 4.572 4.350 0.009 0.000 0.193 43 E C -0.001 176.469 176.600 -0.216 0.000 1.049 43 E CA 0.138 56.426 56.400 -0.185 0.000 0.870 43 E CB 0.151 29.703 29.700 -0.248 0.000 0.944 43 E HN 0.433 nan 8.360 nan 0.000 0.492 44 Y N 0.930 121.254 120.300 0.041 0.000 2.316 44 Y HA 0.339 4.906 4.550 0.028 0.000 0.331 44 Y C 0.824 176.753 175.900 0.049 0.000 1.083 44 Y CA -0.099 58.027 58.100 0.044 0.000 1.206 44 Y CB 0.833 39.317 38.460 0.039 0.000 1.195 44 Y HN -0.272 nan 8.280 nan 0.000 0.497 45 R N 1.046 121.675 120.500 0.214 0.000 2.774 45 R HA 0.841 5.186 4.340 0.009 0.000 0.272 45 R C -0.437 175.943 176.300 0.134 0.000 1.000 45 R CA -0.954 55.233 56.100 0.146 0.000 0.906 45 R CB 2.543 32.915 30.300 0.121 0.000 1.227 45 R HN 0.872 nan 8.270 nan 0.000 0.468 46 G N -0.011 108.832 108.800 0.073 0.000 2.336 46 G HA2 0.322 4.287 3.960 0.009 0.000 0.286 46 G HA3 0.322 4.287 3.960 0.009 0.000 0.286 46 G C -1.894 172.895 174.900 -0.185 0.000 1.269 46 G CA -0.618 44.493 45.100 0.019 0.000 0.873 46 G HN 0.327 nan 8.290 nan 0.000 0.494 47 V N -0.205 119.481 119.914 -0.379 0.000 2.581 47 V HA 0.720 4.845 4.120 0.009 0.000 0.303 47 V C -0.156 175.753 176.094 -0.309 0.000 1.041 47 V CA -0.676 61.284 62.300 -0.566 0.000 0.907 47 V CB 1.650 32.847 31.823 -1.043 0.000 0.994 47 V HN 0.696 nan 8.190 nan 0.000 0.442 48 V N 2.814 122.579 119.914 -0.248 0.000 2.495 48 V HA 0.576 4.701 4.120 0.009 0.000 0.298 48 V C -0.065 175.998 176.094 -0.052 0.000 1.031 48 V CA -0.301 61.949 62.300 -0.083 0.000 0.871 48 V CB 2.094 33.914 31.823 -0.004 0.000 0.988 48 V HN 0.964 nan 8.190 nan 0.000 0.432 49 T N 3.997 118.569 114.554 0.030 0.000 2.840 49 T HA 0.726 5.081 4.350 0.009 0.000 0.287 49 T C -0.260 174.538 174.700 0.163 0.000 0.991 49 T CA -0.328 61.826 62.100 0.091 0.000 0.964 49 T CB 1.586 70.477 68.868 0.039 0.000 0.954 49 T HN 0.917 nan 8.240 nan 0.000 0.438 50 A N 3.918 126.888 122.820 0.250 0.000 2.318 50 A HA 0.854 5.179 4.320 0.009 0.000 0.317 50 A C -0.618 177.043 177.584 0.129 0.000 1.159 50 A CA -0.693 51.478 52.037 0.224 0.000 0.799 50 A CB 0.431 19.654 19.000 0.371 0.000 1.194 50 A HN 0.870 nan 8.150 nan 0.000 0.479 51 I N 4.659 125.254 120.570 0.042 0.000 2.439 51 I HA 0.344 4.519 4.170 0.009 0.000 0.285 51 I C -2.429 173.613 176.117 -0.126 0.000 1.021 51 I CA -2.105 59.175 61.300 -0.033 0.000 1.091 51 I CB 2.795 40.786 38.000 -0.014 0.000 1.242 51 I HN 0.446 nan 8.210 nan 0.000 0.439 52 P HA 0.118 nan 4.420 nan 0.000 0.286 52 P C -1.147 176.031 177.300 -0.203 0.000 1.269 52 P CA -0.177 62.574 63.100 -0.581 0.000 0.787 52 P CB 1.604 32.163 31.700 -1.902 0.000 0.920 53 D N 3.824 124.264 120.400 0.066 0.000 2.485 53 D HA 0.128 4.773 4.640 0.009 0.000 0.229 53 D C 1.124 177.473 176.300 0.082 0.000 1.101 53 D CA -0.577 53.462 54.000 0.065 0.000 0.906 53 D CB 0.227 41.141 40.800 0.190 0.000 1.019 53 D HN -0.039 nan 8.370 nan 0.000 0.516 54 I N 3.335 123.992 120.570 0.145 0.000 2.127 54 I HA -0.232 3.944 4.170 0.009 0.000 0.241 54 I C 2.567 178.738 176.117 0.089 0.000 1.075 54 I CA 1.299 62.770 61.300 0.285 0.000 1.334 54 I CB -1.162 36.993 38.000 0.257 0.000 1.040 54 I HN 0.465 nan 8.210 nan 0.000 0.405 55 A N 1.679 124.508 122.820 0.015 0.000 1.970 55 A HA -0.303 4.022 4.320 0.009 0.000 0.227 55 A C 2.025 179.490 177.584 -0.200 0.000 1.568 55 A CA 2.922 54.926 52.037 -0.055 0.000 0.813 55 A CB -1.116 17.847 19.000 -0.062 0.000 0.833 55 A HN 0.606 nan 8.150 nan 0.000 0.492 56 R N 0.344 120.666 120.500 -0.296 0.000 2.788 56 R HA 0.167 4.512 4.340 0.009 0.000 0.264 56 R C -0.171 175.574 176.300 -0.924 0.000 1.267 56 R CA 0.438 56.184 56.100 -0.590 0.000 1.213 56 R CB -1.028 29.060 30.300 -0.354 0.000 1.256 56 R HN 0.848 nan 8.270 nan 0.000 0.556 57 H N -1.252 117.512 119.070 -0.511 0.000 2.000 57 H HA -0.201 4.360 4.556 0.008 0.000 0.321 57 H C -0.955 173.427 175.328 -1.577 0.000 0.878 57 H CA 1.098 56.327 56.048 -1.365 0.000 1.061 57 H CB -1.880 27.184 29.762 -1.163 0.000 1.579 57 H HN 0.406 nan 8.280 nan 0.000 0.316 58 T N 0.929 114.898 114.554 -0.975 0.000 2.916 58 T HA 0.517 4.872 4.350 0.009 0.000 0.305 58 T C -1.051 173.624 174.700 -0.041 0.000 1.119 58 T CA -1.180 60.666 62.100 -0.422 0.000 1.008 58 T CB 1.312 69.959 68.868 -0.368 0.000 1.129 58 T HN 0.456 nan 8.240 nan 0.000 0.480 59 L N 4.542 125.805 121.223 0.067 0.000 2.280 59 L HA 0.580 4.925 4.340 0.009 0.000 0.287 59 L C -0.972 175.836 176.870 -0.103 0.000 1.023 59 L CA -0.212 54.669 54.840 0.067 0.000 0.819 59 L CB 0.527 42.686 42.059 0.168 0.000 1.212 59 L HN 0.780 nan 8.230 nan 0.000 0.420 60 H N 5.578 124.653 119.070 0.008 0.000 2.604 60 H HA 0.535 5.096 4.556 0.008 0.000 0.306 60 H C -0.546 174.817 175.328 0.060 0.000 1.075 60 H CA 0.017 56.081 56.048 0.027 0.000 1.357 60 H CB 0.773 30.525 29.762 -0.017 0.000 1.426 60 H HN 0.529 nan 8.280 nan 0.000 0.470 61 I N 2.809 123.496 120.570 0.195 0.000 2.433 61 I HA 0.210 4.385 4.170 0.009 0.000 0.292 61 I C -0.218 176.029 176.117 0.217 0.000 1.001 61 I CA -0.685 60.738 61.300 0.205 0.000 1.119 61 I CB 1.598 39.725 38.000 0.212 0.000 1.289 61 I HN 0.575 nan 8.210 nan 0.000 0.438 62 N N 6.535 125.329 118.700 0.157 0.000 2.321 62 N HA 0.560 5.305 4.740 0.009 0.000 0.299 62 N C -1.648 173.929 175.510 0.112 0.000 1.048 62 N CA -0.499 52.624 53.050 0.121 0.000 0.836 62 N CB 1.229 39.748 38.487 0.053 0.000 1.269 62 N HN 0.309 nan 8.380 nan 0.000 0.486 63 L N 1.614 122.917 121.223 0.134 0.000 2.346 63 L HA 0.491 4.836 4.340 0.009 0.000 0.274 63 L C 0.696 177.608 176.870 0.070 0.000 1.007 63 L CA -0.658 54.240 54.840 0.096 0.000 0.818 63 L CB 1.095 43.240 42.059 0.143 0.000 1.284 63 L HN 0.627 nan 8.230 nan 0.000 0.424 64 S N 1.230 116.950 115.700 0.034 0.000 2.576 64 S HA 0.273 4.748 4.470 0.009 0.000 0.272 64 S C 1.440 176.110 174.600 0.116 0.000 1.352 64 S CA 0.299 58.555 58.200 0.092 0.000 1.021 64 S CB 1.052 64.296 63.200 0.073 0.000 0.887 64 S HN 0.745 nan 8.310 nan 0.000 0.542 65 A N 3.682 126.587 122.820 0.141 0.000 1.978 65 A HA 0.002 4.328 4.320 0.009 0.000 0.220 65 A C 2.164 179.813 177.584 0.107 0.000 1.170 65 A CA 2.044 54.145 52.037 0.107 0.000 0.636 65 A CB -1.535 17.524 19.000 0.098 0.000 0.810 65 A HN 1.053 nan 8.150 nan 0.000 0.448 66 G N -0.696 108.188 108.800 0.141 0.000 2.432 66 G HA2 -0.086 3.879 3.960 0.009 0.000 0.219 66 G HA3 -0.086 3.879 3.960 0.009 0.000 0.219 66 G C 1.151 176.134 174.900 0.139 0.000 1.135 66 G CA 1.034 46.230 45.100 0.160 0.000 0.767 66 G HN 0.381 nan 8.290 nan 0.000 0.550 67 L N 0.296 121.568 121.223 0.082 0.000 2.529 67 L HA 0.226 4.571 4.340 0.009 0.000 0.223 67 L C 2.279 179.114 176.870 -0.057 0.000 1.113 67 L CA 0.445 55.298 54.840 0.022 0.000 0.861 67 L CB -0.419 41.659 42.059 0.032 0.000 1.012 67 L HN 0.163 nan 8.230 nan 0.000 0.461 68 E N 1.124 121.318 120.200 -0.010 0.000 2.114 68 E HA -0.203 4.152 4.350 0.009 0.000 0.199 68 E C -0.617 175.921 176.600 -0.102 0.000 1.008 68 E CA 1.772 58.172 56.400 -0.000 0.000 0.810 68 E CB -0.853 28.870 29.700 0.038 0.000 0.739 68 E HN 0.263 nan 8.360 nan 0.000 0.456 69 P HA -0.088 nan 4.420 nan 0.000 0.225 69 P C 0.207 177.264 177.300 -0.405 0.000 1.148 69 P CA 1.189 64.064 63.100 -0.374 0.000 0.779 69 P CB 0.205 31.510 31.700 -0.659 0.000 0.780 70 V N -5.729 113.954 119.914 -0.384 0.000 2.915 70 V HA 0.572 4.697 4.120 0.009 0.000 0.364 70 V C 1.573 177.585 176.094 -0.138 0.000 1.354 70 V CA -0.016 62.147 62.300 -0.228 0.000 1.213 70 V CB -0.549 31.171 31.823 -0.173 0.000 1.268 70 V HN -0.081 nan 8.190 nan 0.000 0.557 71 A N 1.681 124.419 122.820 -0.136 0.000 1.915 71 A HA -0.170 4.156 4.320 0.009 0.000 0.220 71 A C 2.478 179.918 177.584 -0.239 0.000 1.198 71 A CA 3.003 54.932 52.037 -0.180 0.000 0.647 71 A CB -0.879 18.008 19.000 -0.188 0.000 0.825 71 A HN 1.247 nan 8.150 nan 0.000 0.456 72 A N -0.638 122.068 122.820 -0.190 0.000 1.883 72 A HA -0.217 4.108 4.320 0.009 0.000 0.217 72 A C 1.953 179.476 177.584 -0.101 0.000 1.186 72 A CA 1.750 53.694 52.037 -0.155 0.000 0.624 72 A CB -0.600 18.342 19.000 -0.097 0.000 0.822 72 A HN 0.663 nan 8.150 nan 0.000 0.444 73 E N -0.852 119.307 120.200 -0.070 0.000 2.153 73 E HA -0.172 4.183 4.350 0.009 0.000 0.194 73 E C 2.084 178.666 176.600 -0.029 0.000 0.988 73 E CA 1.196 57.575 56.400 -0.034 0.000 0.811 73 E CB -0.349 29.346 29.700 -0.009 0.000 0.746 73 E HN 0.709 nan 8.360 nan 0.000 0.466 74 C N 0.494 119.766 119.300 -0.047 0.000 2.440 74 C HA -0.089 4.376 4.460 0.009 0.000 0.278 74 C C 2.518 177.495 174.990 -0.022 0.000 1.295 74 C CA 0.120 59.123 59.018 -0.025 0.000 1.738 74 C CB -0.773 26.950 27.740 -0.028 0.000 1.987 74 C HN 0.330 nan 8.230 nan 0.000 0.492 75 L N 1.600 122.778 121.223 -0.075 0.000 2.046 75 L HA -0.084 4.261 4.340 0.009 0.000 0.208 75 L C 2.747 179.617 176.870 0.001 0.000 1.077 75 L CA 2.220 57.028 54.840 -0.053 0.000 0.747 75 L CB -1.279 40.694 42.059 -0.143 0.000 0.896 75 L HN 0.318 nan 8.230 nan 0.000 0.432 76 A N -0.874 121.937 122.820 -0.014 0.000 1.930 76 A HA -0.206 4.119 4.320 0.009 0.000 0.217 76 A C 2.343 179.932 177.584 0.008 0.000 1.175 76 A CA 1.522 53.560 52.037 0.003 0.000 0.627 76 A CB -0.395 18.601 19.000 -0.006 0.000 0.815 76 A HN 0.370 nan 8.150 nan 0.000 0.443 77 K N -0.997 119.405 120.400 0.003 0.000 2.097 77 K HA -0.083 4.242 4.320 0.009 0.000 0.206 77 K C 1.960 178.550 176.600 -0.017 0.000 1.049 77 K CA 1.412 57.695 56.287 -0.007 0.000 0.933 77 K CB -0.216 32.285 32.500 0.001 0.000 0.717 77 K HN 0.363 nan 8.250 nan 0.000 0.442 78 M N 0.504 120.126 119.600 0.035 0.000 2.200 78 M HA -0.088 4.397 4.480 0.009 0.000 0.265 78 M C 2.437 178.818 176.300 0.134 0.000 1.066 78 M CA 1.524 56.878 55.300 0.090 0.000 1.127 78 M CB -0.959 31.782 32.600 0.235 0.000 1.379 78 M HN 0.134 nan 8.290 nan 0.000 0.420 79 S N 0.204 115.979 115.700 0.125 0.000 2.402 79 S HA -0.096 4.379 4.470 0.009 0.000 0.229 79 S C 2.051 176.696 174.600 0.075 0.000 1.021 79 S CA 0.807 59.093 58.200 0.143 0.000 0.974 79 S CB -0.381 62.882 63.200 0.106 0.000 0.800 79 S HN 0.457 nan 8.310 nan 0.000 0.484 80 R N 0.204 120.705 120.500 0.002 0.000 2.075 80 R HA 0.172 4.517 4.340 0.009 0.000 0.226 80 R C 2.408 178.632 176.300 -0.127 0.000 1.114 80 R CA 1.121 57.193 56.100 -0.047 0.000 0.972 80 R CB -0.610 29.657 30.300 -0.055 0.000 0.869 80 R HN 0.437 nan 8.270 nan 0.000 0.437 81 L N 0.015 121.106 121.223 -0.219 0.000 2.083 81 L HA -0.084 4.261 4.340 0.009 0.000 0.209 81 L C 1.130 177.693 176.870 -0.513 0.000 1.083 81 L CA 1.808 56.384 54.840 -0.440 0.000 0.752 81 L CB -0.147 41.518 42.059 -0.657 0.000 0.899 81 L HN -0.009 nan 8.230 nan 0.000 0.433 82 F N -0.072 119.848 119.950 -0.049 0.000 2.693 82 F HA 0.225 4.758 4.527 0.009 0.000 0.303 82 F C 0.819 176.609 175.800 -0.017 0.000 1.097 82 F CA -0.367 57.612 58.000 -0.035 0.000 1.330 82 F CB -0.894 38.140 39.000 0.057 0.000 1.067 82 F HN 0.135 nan 8.300 nan 0.000 0.565 83 D N 0.927 121.372 120.400 0.076 0.000 2.692 83 D HA -0.236 4.409 4.640 0.009 0.000 0.233 83 D C 0.936 177.303 176.300 0.112 0.000 1.172 83 D CA 0.394 54.421 54.000 0.045 0.000 0.636 83 D CB -0.924 39.857 40.800 -0.032 0.000 1.028 83 D HN 0.370 nan 8.370 nan 0.000 0.419 84 L N -0.215 121.121 121.223 0.187 0.000 2.362 84 L HA -0.160 4.185 4.340 0.009 0.000 0.219 84 L C 2.497 179.470 176.870 0.172 0.000 1.134 84 L CA 1.243 56.226 54.840 0.239 0.000 0.807 84 L CB -0.466 41.756 42.059 0.272 0.000 0.927 84 L HN 0.335 nan 8.230 nan 0.000 0.447 85 Q N -0.390 119.476 119.800 0.110 0.000 2.435 85 Q HA -0.052 4.294 4.340 0.009 0.000 0.207 85 Q C 1.122 177.145 176.000 0.039 0.000 0.956 85 Q CA 0.311 56.160 55.803 0.077 0.000 0.917 85 Q CB -0.986 27.791 28.738 0.065 0.000 0.997 85 Q HN 0.350 nan 8.270 nan 0.000 0.497 86 C N 2.654 121.962 119.300 0.014 0.000 2.590 86 C HA 0.176 4.641 4.460 0.009 0.000 0.411 86 C C 0.131 175.048 174.990 -0.122 0.000 1.420 86 C CA -0.333 58.633 59.018 -0.086 0.000 1.643 86 C CB -0.987 26.665 27.740 -0.147 0.000 2.528 86 C HN 0.577 nan 8.230 nan 0.000 0.606 87 N N 7.557 126.140 118.700 -0.194 0.000 2.678 87 N HA 0.285 5.030 4.740 0.009 0.000 0.231 87 N C -1.053 174.284 175.510 -0.289 0.000 1.038 87 N CA -2.127 50.817 53.050 -0.177 0.000 0.932 87 N CB 1.168 39.572 38.487 -0.139 0.000 1.176 87 N HN 0.538 nan 8.380 nan 0.000 0.511 88 P HA -0.210 nan 4.420 nan 0.000 0.217 88 P C 0.905 178.039 177.300 -0.278 0.000 1.148 88 P CA 1.291 64.193 63.100 -0.330 0.000 0.828 88 P CB 0.567 32.116 31.700 -0.251 0.000 0.783 89 Q N -0.765 118.920 119.800 -0.191 0.000 2.112 89 Q HA -0.146 4.199 4.340 0.009 0.000 0.206 89 Q C 2.212 178.110 176.000 -0.170 0.000 0.987 89 Q CA 1.175 56.891 55.803 -0.146 0.000 0.858 89 Q CB -0.417 28.264 28.738 -0.096 0.000 0.905 89 Q HN 0.269 nan 8.270 nan 0.000 0.420 90 I N -0.187 120.254 120.570 -0.214 0.000 2.315 90 I HA -0.166 4.009 4.170 0.009 0.000 0.248 90 I C 2.229 178.122 176.117 -0.374 0.000 1.117 90 I CA 0.988 62.157 61.300 -0.219 0.000 1.404 90 I CB -0.959 36.917 38.000 -0.207 0.000 1.071 90 I HN 0.050 nan 8.210 nan 0.000 0.419 91 V N 1.184 120.740 119.914 -0.597 0.000 2.331 91 V HA -0.122 4.003 4.120 0.009 0.000 0.242 91 V C 2.159 178.020 176.094 -0.387 0.000 1.034 91 V CA 1.286 63.133 62.300 -0.757 0.000 1.027 91 V CB -0.664 30.508 31.823 -1.084 0.000 0.667 91 V HN 0.351 nan 8.190 nan 0.000 0.457 92 N N 1.165 119.669 118.700 -0.327 0.000 2.289 92 N HA -0.104 4.641 4.740 0.009 0.000 0.184 92 N C 1.654 177.083 175.510 -0.136 0.000 1.016 92 N CA 1.500 54.419 53.050 -0.217 0.000 0.872 92 N CB -0.329 38.040 38.487 -0.196 0.000 0.973 92 N HN 0.541 nan 8.380 nan 0.000 0.433 93 G N -0.909 107.817 108.800 -0.124 0.000 3.181 93 G HA2 0.309 4.274 3.960 0.009 0.000 0.219 93 G HA3 0.309 4.274 3.960 0.009 0.000 0.219 93 G C 0.928 175.825 174.900 -0.005 0.000 1.182 93 G CA 0.528 45.593 45.100 -0.057 0.000 0.791 93 G HN 0.366 nan 8.290 nan 0.000 0.537 94 A N -0.737 122.087 122.820 0.007 0.000 2.474 94 A HA 0.486 4.811 4.320 0.009 0.000 0.221 94 A C 1.298 178.982 177.584 0.166 0.000 1.298 94 A CA 0.139 52.249 52.037 0.123 0.000 1.008 94 A CB 0.348 19.501 19.000 0.254 0.000 1.217 94 A HN 0.196 nan 8.150 nan 0.000 0.553 95 L N -0.902 120.371 121.223 0.083 0.000 2.638 95 L HA 0.338 4.683 4.340 0.009 0.000 0.232 95 L C 1.704 178.622 176.870 0.080 0.000 1.099 95 L CA 1.008 55.913 54.840 0.107 0.000 0.883 95 L CB -1.005 41.028 42.059 -0.044 0.000 1.136 95 L HN 0.546 nan 8.230 nan 0.000 0.492 96 G N 1.845 110.664 108.800 0.031 0.000 2.634 96 G HA2 -0.455 3.510 3.960 0.009 0.000 0.309 96 G HA3 -0.455 3.510 3.960 0.009 0.000 0.309 96 G C 1.379 176.278 174.900 -0.003 0.000 1.265 96 G CA 1.029 46.144 45.100 0.025 0.000 0.998 96 G HN 0.402 nan 8.290 nan 0.000 0.551 97 R N -0.119 120.405 120.500 0.041 0.000 2.136 97 R HA -0.129 4.216 4.340 0.009 0.000 0.242 97 R C 2.834 179.138 176.300 0.005 0.000 1.131 97 R CA 2.093 58.217 56.100 0.039 0.000 0.937 97 R CB -0.954 29.401 30.300 0.092 0.000 0.863 97 R HN 0.524 nan 8.270 nan 0.000 0.435 98 L N 0.854 122.110 121.223 0.055 0.000 2.082 98 L HA -0.179 4.166 4.340 0.009 0.000 0.223 98 L C 1.158 177.813 176.870 -0.357 0.000 1.086 98 L CA 1.916 56.730 54.840 -0.043 0.000 0.793 98 L CB -0.610 41.402 42.059 -0.078 0.000 0.896 98 L HN 0.590 nan 8.230 nan 0.000 0.441 99 G N -2.375 106.112 108.800 -0.522 0.000 4.232 99 G HA2 0.487 4.452 3.960 0.009 0.000 0.304 99 G HA3 0.487 4.452 3.960 0.009 0.000 0.304 99 G C 0.278 174.927 174.900 -0.417 0.000 1.295 99 G CA 0.329 44.853 45.100 -0.959 0.000 1.398 99 G HN 0.468 nan 8.290 nan 0.000 0.571 100 A N 0.531 123.204 122.820 -0.246 0.000 2.141 100 A HA 0.643 4.969 4.320 0.009 0.000 0.201 100 A C 2.150 179.690 177.584 -0.073 0.000 1.344 100 A CA 1.231 53.195 52.037 -0.123 0.000 0.971 100 A CB 0.101 19.059 19.000 -0.069 0.000 1.035 100 A HN 0.769 nan 8.150 nan 0.000 0.480 101 A N 0.342 123.129 122.820 -0.056 0.000 2.067 101 A HA 0.153 4.478 4.320 0.009 0.000 0.217 101 A C 1.154 178.731 177.584 -0.011 0.000 1.156 101 A CA 0.562 52.593 52.037 -0.009 0.000 0.683 101 A CB -0.075 18.941 19.000 0.026 0.000 0.808 101 A HN 0.402 nan 8.150 nan 0.000 0.455 102 R N -0.431 120.051 120.500 -0.029 0.000 2.687 102 R HA 0.205 4.550 4.340 0.009 0.000 0.264 102 R C -2.551 173.720 176.300 -0.048 0.000 1.715 102 R CA -1.233 54.834 56.100 -0.054 0.000 1.633 102 R CB 0.798 31.029 30.300 -0.114 0.000 1.353 102 R HN 0.163 nan 8.270 nan 0.000 0.653 103 P HA -0.040 nan 4.420 nan 0.000 0.237 103 P C 0.793 177.984 177.300 -0.181 0.000 1.178 103 P CA 0.841 63.871 63.100 -0.117 0.000 0.766 103 P CB 0.437 32.077 31.700 -0.099 0.000 0.876 104 G N 0.046 108.722 108.800 -0.208 0.000 3.189 104 G HA2 0.060 4.025 3.960 0.009 0.000 0.225 104 G HA3 0.060 4.025 3.960 0.009 0.000 0.225 104 G C 0.444 175.039 174.900 -0.509 0.000 1.159 104 G CA -0.154 44.766 45.100 -0.300 0.000 0.763 104 G HN 0.176 nan 8.290 nan 0.000 0.549 105 L N 1.847 122.748 121.223 -0.536 0.000 2.584 105 L HA 0.287 4.633 4.340 0.009 0.000 0.272 105 L C -0.499 175.969 176.870 -0.670 0.000 1.195 105 L CA 0.594 54.936 54.840 -0.831 0.000 0.920 105 L CB 0.242 41.696 42.059 -1.008 0.000 1.173 105 L HN 0.052 nan 8.230 nan 0.000 0.489 106 R N 4.170 124.310 120.500 -0.600 0.000 2.854 106 R HA 0.434 4.780 4.340 0.009 0.000 0.271 106 R C -0.964 175.242 176.300 -0.157 0.000 0.996 106 R CA -1.210 54.664 56.100 -0.376 0.000 0.961 106 R CB 1.501 31.421 30.300 -0.634 0.000 1.182 106 R HN 0.518 nan 8.270 nan 0.000 0.479 107 L N 3.968 125.133 121.223 -0.096 0.000 2.325 107 L HA 0.347 4.692 4.340 0.009 0.000 0.284 107 L C -2.183 174.530 176.870 -0.262 0.000 1.089 107 L CA -1.589 53.113 54.840 -0.231 0.000 0.836 107 L CB 0.592 42.425 42.059 -0.377 0.000 1.184 107 L HN 0.332 nan 8.230 nan 0.000 0.444 108 P HA 0.219 nan 4.420 nan 0.000 0.275 108 P C 0.143 177.219 177.300 -0.373 0.000 1.276 108 P CA -0.045 62.752 63.100 -0.506 0.000 0.782 108 P CB 0.832 31.870 31.700 -1.105 0.000 0.851 109 G N 2.577 111.184 108.800 -0.322 0.000 2.873 109 G HA2 0.454 4.419 3.960 0.009 0.000 0.170 109 G HA3 0.454 4.419 3.960 0.009 0.000 0.170 109 G C -0.294 174.442 174.900 -0.274 0.000 1.608 109 G CA -0.017 44.914 45.100 -0.282 0.000 1.084 109 G HN 0.661 nan 8.290 nan 0.000 0.563 110 C N -3.946 115.208 119.300 -0.244 0.000 3.321 110 C HA 0.659 5.124 4.460 0.009 0.000 0.329 110 C C 0.824 175.714 174.990 -0.167 0.000 1.394 110 C CA -0.264 58.630 59.018 -0.207 0.000 1.291 110 C CB 1.164 28.783 27.740 -0.202 0.000 1.606 110 C HN 0.667 nan 8.230 nan 0.000 0.463 111 V N 0.640 120.479 119.914 -0.126 0.000 3.644 111 V HA 0.276 4.401 4.120 0.009 0.000 0.267 111 V C -0.031 176.038 176.094 -0.042 0.000 1.277 111 V CA 1.989 64.245 62.300 -0.073 0.000 1.096 111 V CB -0.368 31.438 31.823 -0.029 0.000 0.828 111 V HN 0.998 nan 8.190 nan 0.000 0.446 112 D N -1.987 118.377 120.400 -0.060 0.000 2.931 112 D HA 0.494 5.139 4.640 0.009 0.000 0.215 112 D C 0.619 176.921 176.300 0.002 0.000 1.297 112 D CA 0.323 54.321 54.000 -0.004 0.000 0.892 112 D CB 1.802 42.614 40.800 0.020 0.000 1.642 112 D HN 0.010 nan 8.370 nan 0.000 0.560 113 A N 3.149 126.020 122.820 0.086 0.000 1.902 113 A HA -0.096 4.230 4.320 0.009 0.000 0.217 113 A C 1.873 179.623 177.584 0.277 0.000 1.181 113 A CA 1.246 53.377 52.037 0.157 0.000 0.623 113 A CB -0.784 18.380 19.000 0.273 0.000 0.818 113 A HN 0.642 nan 8.150 nan 0.000 0.443 114 F N 0.886 120.907 119.950 0.118 0.000 2.102 114 F HA -0.157 4.377 4.527 0.012 0.000 0.298 114 F C 2.157 177.967 175.800 0.017 0.000 1.105 114 F CA 2.114 60.169 58.000 0.091 0.000 1.239 114 F CB -0.442 38.608 39.000 0.084 0.000 0.991 114 F HN 0.457 nan 8.300 nan 0.000 0.474 115 E N -0.284 119.752 120.200 -0.274 0.000 2.058 115 E HA -0.345 4.010 4.350 0.009 0.000 0.194 115 E C 2.210 178.500 176.600 -0.518 0.000 0.997 115 E CA 1.505 57.457 56.400 -0.747 0.000 0.801 115 E CB -0.329 28.808 29.700 -0.939 0.000 0.746 115 E HN 0.428 nan 8.360 nan 0.000 0.450 116 Q N 0.037 119.685 119.800 -0.254 0.000 2.226 116 Q HA -0.070 4.275 4.340 0.009 0.000 0.204 116 Q C 1.806 177.819 176.000 0.022 0.000 0.975 116 Q CA 1.735 57.467 55.803 -0.117 0.000 0.866 116 Q CB -0.615 28.045 28.738 -0.129 0.000 0.915 116 Q HN 0.380 nan 8.270 nan 0.000 0.440 117 G N -0.883 107.919 108.800 0.002 0.000 2.394 117 G HA2 -0.163 3.802 3.960 0.009 0.000 0.214 117 G HA3 -0.163 3.802 3.960 0.009 0.000 0.214 117 G C 1.415 176.211 174.900 -0.174 0.000 1.176 117 G CA 0.822 45.822 45.100 -0.167 0.000 0.786 117 G HN 0.296 nan 8.290 nan 0.000 0.533 118 V N 0.775 120.525 119.914 -0.274 0.000 2.343 118 V HA -0.187 3.938 4.120 0.009 0.000 0.247 118 V C 2.950 179.065 176.094 0.035 0.000 1.051 118 V CA 2.053 64.278 62.300 -0.125 0.000 1.036 118 V CB -0.487 31.293 31.823 -0.072 0.000 0.654 118 V HN 0.305 nan 8.190 nan 0.000 0.451 119 R N 0.090 120.618 120.500 0.046 0.000 2.073 119 R HA -0.125 4.220 4.340 0.009 0.000 0.234 119 R C 2.507 178.913 176.300 0.178 0.000 1.134 119 R CA 1.494 57.669 56.100 0.125 0.000 0.952 119 R CB -0.728 29.628 30.300 0.093 0.000 0.850 119 R HN 0.523 nan 8.270 nan 0.000 0.433 120 A N 1.421 124.357 122.820 0.194 0.000 1.892 120 A HA -0.209 4.116 4.320 0.009 0.000 0.218 120 A C 2.187 179.932 177.584 0.269 0.000 1.188 120 A CA 1.577 53.801 52.037 0.312 0.000 0.631 120 A CB -0.642 18.499 19.000 0.236 0.000 0.822 120 A HN 0.225 nan 8.150 nan 0.000 0.447 121 I N -1.030 119.630 120.570 0.149 0.000 2.252 121 I HA -0.214 3.961 4.170 0.009 0.000 0.245 121 I C 1.949 178.134 176.117 0.113 0.000 1.102 121 I CA 0.902 62.278 61.300 0.126 0.000 1.385 121 I CB -0.255 37.785 38.000 0.066 0.000 1.064 121 I HN 0.210 nan 8.210 nan 0.000 0.414 122 L N 0.483 121.768 121.223 0.102 0.000 2.376 122 L HA -0.025 4.320 4.340 0.009 0.000 0.219 122 L C 2.279 179.190 176.870 0.068 0.000 1.133 122 L CA 1.287 56.173 54.840 0.076 0.000 0.816 122 L CB -1.201 40.908 42.059 0.083 0.000 0.933 122 L HN 0.178 nan 8.230 nan 0.000 0.449 123 G N -1.631 107.241 108.800 0.120 0.000 2.985 123 G HA2 -0.030 3.935 3.960 0.009 0.000 0.209 123 G HA3 -0.030 3.935 3.960 0.009 0.000 0.209 123 G C 0.576 175.491 174.900 0.024 0.000 1.165 123 G CA -0.328 44.831 45.100 0.098 0.000 0.776 123 G HN 0.329 nan 8.290 nan 0.000 0.541 124 Q N -0.033 119.776 119.800 0.016 0.000 2.286 124 Q HA 0.411 4.756 4.340 0.009 0.000 0.267 124 Q C 0.702 176.566 176.000 -0.226 0.000 1.028 124 Q CA -0.299 55.414 55.803 -0.150 0.000 0.901 124 Q CB 1.439 30.154 28.738 -0.038 0.000 1.183 124 Q HN 0.159 nan 8.270 nan 0.000 0.392 125 L N 2.268 123.265 121.223 -0.377 0.000 3.467 125 L HA -0.328 4.017 4.340 0.009 0.000 0.185 125 L C 0.278 176.979 176.870 -0.282 0.000 4.356 125 L CA 2.207 56.852 54.840 -0.325 0.000 0.777 125 L CB -1.808 40.116 42.059 -0.225 0.000 3.491 125 L HN 0.563 nan 8.230 nan 0.000 0.841 126 V N 0.572 120.367 119.914 -0.198 0.000 3.524 126 V HA 0.393 4.518 4.120 0.009 0.000 0.303 126 V C 1.140 177.127 176.094 -0.178 0.000 1.130 126 V CA 0.040 62.242 62.300 -0.164 0.000 1.225 126 V CB 0.166 31.924 31.823 -0.108 0.000 1.056 126 V HN 1.274 nan 8.190 nan 0.000 0.495 127 S N 1.005 116.614 115.700 -0.152 0.000 2.624 127 S HA 0.335 4.810 4.470 0.009 0.000 0.263 127 S C 0.900 175.424 174.600 -0.126 0.000 1.287 127 S CA -0.065 58.045 58.200 -0.150 0.000 0.990 127 S CB 1.256 64.380 63.200 -0.126 0.000 0.950 127 S HN 0.930 nan 8.310 nan 0.000 0.561 128 V N 1.736 121.567 119.914 -0.139 0.000 2.282 128 V HA -0.227 3.898 4.120 0.009 0.000 0.249 128 V C 3.017 179.058 176.094 -0.089 0.000 1.057 128 V CA 2.531 64.754 62.300 -0.128 0.000 1.032 128 V CB -1.832 29.889 31.823 -0.171 0.000 0.645 128 V HN 1.025 nan 8.190 nan 0.000 0.447 129 A N -0.809 121.960 122.820 -0.085 0.000 1.933 129 A HA -0.272 4.053 4.320 0.009 0.000 0.218 129 A C 2.142 179.696 177.584 -0.049 0.000 1.175 129 A CA 2.447 54.447 52.037 -0.061 0.000 0.628 129 A CB -0.527 18.437 19.000 -0.059 0.000 0.814 129 A HN 0.488 nan 8.150 nan 0.000 0.444 130 M N 0.109 119.674 119.600 -0.058 0.000 2.156 130 M HA 0.124 4.609 4.480 0.009 0.000 0.264 130 M C 2.121 178.401 176.300 -0.034 0.000 1.067 130 M CA 1.439 56.711 55.300 -0.048 0.000 1.131 130 M CB -0.846 31.717 32.600 -0.061 0.000 1.368 130 M HN 0.346 nan 8.290 nan 0.000 0.416 131 A N -0.046 122.752 122.820 -0.036 0.000 1.877 131 A HA 0.034 4.359 4.320 0.009 0.000 0.216 131 A C 2.401 179.993 177.584 0.014 0.000 1.186 131 A CA 2.191 54.223 52.037 -0.008 0.000 0.620 131 A CB -1.498 17.499 19.000 -0.006 0.000 0.822 131 A HN 0.630 nan 8.150 nan 0.000 0.443 132 A N -0.337 122.485 122.820 0.004 0.000 1.908 132 A HA -0.215 4.110 4.320 0.009 0.000 0.218 132 A C 2.160 179.755 177.584 0.018 0.000 1.181 132 A CA 2.130 54.180 52.037 0.022 0.000 0.627 132 A CB -0.465 18.539 19.000 0.006 0.000 0.818 132 A HN 0.562 nan 8.150 nan 0.000 0.445 133 K N -0.621 119.779 120.400 -0.000 0.000 2.097 133 K HA 0.022 4.347 4.320 0.009 0.000 0.205 133 K C 1.965 178.563 176.600 -0.004 0.000 1.050 133 K CA 0.959 57.243 56.287 -0.006 0.000 0.938 133 K CB -0.234 32.257 32.500 -0.016 0.000 0.718 133 K HN 0.477 nan 8.250 nan 0.000 0.442 134 L N 0.719 121.942 121.223 -0.000 0.000 2.017 134 L HA -0.184 4.161 4.340 0.009 0.000 0.208 134 L C 2.062 178.939 176.870 0.011 0.000 1.073 134 L CA 1.699 56.541 54.840 0.004 0.000 0.745 134 L CB -0.446 41.617 42.059 0.007 0.000 0.894 134 L HN 0.336 nan 8.230 nan 0.000 0.432 135 T N -0.193 114.379 114.554 0.029 0.000 2.708 135 T HA -0.166 4.189 4.350 0.009 0.000 0.266 135 T C 1.902 176.590 174.700 -0.020 0.000 1.037 135 T CA 1.212 63.333 62.100 0.035 0.000 1.146 135 T CB -0.342 68.597 68.868 0.118 0.000 0.865 135 T HN 0.495 nan 8.240 nan 0.000 0.435 136 A N 1.898 124.717 122.820 -0.001 0.000 1.948 136 A HA -0.176 4.149 4.320 0.009 0.000 0.220 136 A C 2.388 179.947 177.584 -0.042 0.000 1.177 136 A CA 1.486 53.512 52.037 -0.018 0.000 0.636 136 A CB -0.527 18.471 19.000 -0.003 0.000 0.815 136 A HN 0.407 nan 8.150 nan 0.000 0.449 137 R N -0.891 119.588 120.500 -0.034 0.000 2.115 137 R HA -0.040 4.305 4.340 0.009 0.000 0.230 137 R C 1.985 178.251 176.300 -0.057 0.000 1.111 137 R CA 1.290 57.363 56.100 -0.044 0.000 0.976 137 R CB -0.408 29.873 30.300 -0.031 0.000 0.870 137 R HN 0.433 nan 8.270 nan 0.000 0.445 138 V N 0.835 120.725 119.914 -0.042 0.000 2.379 138 V HA -0.177 3.948 4.120 0.009 0.000 0.245 138 V C 2.431 178.490 176.094 -0.058 0.000 1.044 138 V CA 1.860 64.158 62.300 -0.003 0.000 1.036 138 V CB -0.555 31.272 31.823 0.008 0.000 0.664 138 V HN 0.352 nan 8.190 nan 0.000 0.453 139 A N -0.545 122.173 122.820 -0.171 0.000 1.933 139 A HA -0.294 4.031 4.320 0.009 0.000 0.218 139 A C 2.156 179.684 177.584 -0.093 0.000 1.175 139 A CA 2.157 54.074 52.037 -0.200 0.000 0.628 139 A CB -0.496 18.368 19.000 -0.226 0.000 0.814 139 A HN 0.528 nan 8.150 nan 0.000 0.444 140 Q N -0.457 119.291 119.800 -0.087 0.000 2.119 140 Q HA -0.013 4.332 4.340 0.009 0.000 0.201 140 Q C 1.889 177.815 176.000 -0.124 0.000 0.972 140 Q CA 1.453 57.208 55.803 -0.079 0.000 0.847 140 Q CB -0.316 28.379 28.738 -0.071 0.000 0.903 140 Q HN 0.650 nan 8.270 nan 0.000 0.433 141 L N -1.256 119.842 121.223 -0.208 0.000 2.131 141 L HA -0.097 4.248 4.340 0.009 0.000 0.206 141 L C 0.939 177.510 176.870 -0.498 0.000 1.087 141 L CA 1.225 55.816 54.840 -0.414 0.000 0.767 141 L CB 0.051 41.717 42.059 -0.654 0.000 0.917 141 L HN 0.345 nan 8.230 nan 0.000 0.441 142 Y N -1.034 119.247 120.300 -0.032 0.000 2.430 142 Y HA 0.317 4.865 4.550 -0.003 0.000 0.248 142 Y C 1.459 177.353 175.900 -0.011 0.000 1.108 142 Y CA -0.207 57.884 58.100 -0.015 0.000 1.264 142 Y CB -0.269 38.187 38.460 -0.006 0.000 1.172 142 Y HN 0.007 nan 8.280 nan 0.000 0.520 143 G N 0.617 109.463 108.800 0.078 0.000 2.636 143 G HA2 0.219 4.184 3.960 0.009 0.000 0.246 143 G HA3 0.219 4.184 3.960 0.009 0.000 0.246 143 G C -0.765 174.177 174.900 0.071 0.000 1.216 143 G CA -0.222 44.914 45.100 0.059 0.000 0.854 143 G HN 0.133 nan 8.290 nan 0.000 0.572 144 E N -0.280 119.971 120.200 0.086 0.000 2.156 144 E HA 0.331 4.686 4.350 0.009 0.000 0.279 144 E C 0.424 177.080 176.600 0.093 0.000 0.965 144 E CA -0.515 55.936 56.400 0.085 0.000 0.789 144 E CB 0.587 30.342 29.700 0.091 0.000 1.098 144 E HN 0.409 nan 8.360 nan 0.000 0.397 145 R N 3.340 123.891 120.500 0.084 0.000 2.531 145 R HA 0.403 4.749 4.340 0.009 0.000 0.273 145 R C -0.219 176.154 176.300 0.122 0.000 1.070 145 R CA -0.697 55.465 56.100 0.103 0.000 1.112 145 R CB 0.682 31.030 30.300 0.079 0.000 1.049 145 R HN 0.491 nan 8.270 nan 0.000 0.508 146 L N 1.996 123.320 121.223 0.169 0.000 2.275 146 L HA 0.143 4.488 4.340 0.009 0.000 0.288 146 L C 0.522 177.486 176.870 0.157 0.000 1.046 146 L CA -0.306 54.651 54.840 0.195 0.000 0.805 146 L CB 1.470 43.715 42.059 0.310 0.000 1.193 146 L HN 0.585 nan 8.230 nan 0.000 0.426 147 D N 0.590 121.054 120.400 0.106 0.000 2.178 147 D HA -0.165 4.480 4.640 0.009 0.000 0.201 147 D C 0.983 177.280 176.300 -0.005 0.000 0.980 147 D CA 1.461 55.490 54.000 0.049 0.000 0.842 147 D CB 0.164 40.985 40.800 0.035 0.000 0.948 147 D HN 0.595 nan 8.370 nan 0.000 0.472 148 D N -1.440 118.950 120.400 -0.018 0.000 2.349 148 D HA 0.058 4.703 4.640 0.009 0.000 0.215 148 D C -0.292 175.557 176.300 -0.752 0.000 1.016 148 D CA 0.431 54.237 54.000 -0.324 0.000 0.870 148 D CB 0.226 40.840 40.800 -0.311 0.000 0.917 148 D HN 0.208 nan 8.370 nan 0.000 0.524 149 F N -1.065 118.948 119.950 0.104 0.000 2.971 149 F HA 0.282 4.810 4.527 0.003 0.000 0.373 149 F C -2.073 173.809 175.800 0.135 0.000 1.288 149 F CA -1.793 56.299 58.000 0.154 0.000 1.204 149 F CB 1.895 41.059 39.000 0.273 0.000 1.852 149 F HN -0.229 nan 8.300 nan 0.000 0.624 150 P HA -0.221 nan 4.420 nan 0.000 0.220 150 P C 1.506 178.859 177.300 0.089 0.000 1.144 150 P CA 1.416 64.577 63.100 0.101 0.000 0.800 150 P CB 0.244 31.970 31.700 0.043 0.000 0.772 151 E N -1.446 118.805 120.200 0.086 0.000 2.216 151 E HA -0.133 4.222 4.350 0.009 0.000 0.192 151 E C 0.130 176.670 176.600 -0.099 0.000 0.988 151 E CA 0.816 57.187 56.400 -0.049 0.000 0.834 151 E CB -0.708 28.903 29.700 -0.148 0.000 0.772 151 E HN 0.254 nan 8.360 nan 0.000 0.479 152 Y N 0.494 120.865 120.300 0.117 0.000 2.320 152 Y HA 0.510 5.064 4.550 0.006 0.000 0.324 152 Y C 0.285 176.233 175.900 0.081 0.000 1.190 152 Y CA -0.787 57.363 58.100 0.084 0.000 1.215 152 Y CB 1.338 39.838 38.460 0.067 0.000 1.221 152 Y HN -0.054 nan 8.280 nan 0.000 0.486 153 I N 1.930 122.662 120.570 0.272 0.000 2.582 153 I HA 0.417 4.592 4.170 0.009 0.000 0.292 153 I C -1.112 175.106 176.117 0.168 0.000 1.066 153 I CA -0.544 60.858 61.300 0.170 0.000 1.053 153 I CB 0.900 38.958 38.000 0.097 0.000 1.241 153 I HN 0.596 nan 8.210 nan 0.000 0.421 154 C N 6.115 125.503 119.300 0.146 0.000 2.601 154 C HA 0.225 4.690 4.460 0.009 0.000 0.409 154 C C 0.304 175.405 174.990 0.185 0.000 1.293 154 C CA -0.320 58.797 59.018 0.164 0.000 2.101 154 C CB -0.165 27.664 27.740 0.149 0.000 2.639 154 C HN 0.605 nan 8.230 nan 0.000 0.592 155 F N 4.435 124.450 119.950 0.109 0.000 2.572 155 F HA 0.220 4.750 4.527 0.005 0.000 0.370 155 F C -1.572 174.318 175.800 0.151 0.000 1.103 155 F CA -1.031 57.041 58.000 0.120 0.000 1.286 155 F CB 0.320 39.385 39.000 0.109 0.000 1.105 155 F HN 0.481 nan 8.300 nan 0.000 0.583 156 P HA -0.012 nan 4.420 nan 0.000 0.264 156 P C -0.756 176.799 177.300 0.424 0.000 1.179 156 P CA 0.132 63.341 63.100 0.182 0.000 0.763 156 P CB 0.347 32.086 31.700 0.066 0.000 0.806 157 T N 0.447 115.170 114.554 0.280 0.000 2.902 157 T HA 0.328 4.683 4.350 0.009 0.000 0.280 157 T C -1.947 172.805 174.700 0.087 0.000 0.992 157 T CA -1.992 60.231 62.100 0.205 0.000 1.015 157 T CB 0.784 69.700 68.868 0.079 0.000 1.044 157 T HN 0.118 nan 8.240 nan 0.000 0.520 158 P HA -0.124 nan 4.420 nan 0.000 0.218 158 P C 1.679 178.844 177.300 -0.225 0.000 1.148 158 P CA 1.033 63.757 63.100 -0.627 0.000 0.822 158 P CB 0.026 31.188 31.700 -0.897 0.000 0.784 159 Q N -0.452 119.258 119.800 -0.151 0.000 2.124 159 Q HA -0.183 4.162 4.340 0.009 0.000 0.202 159 Q C 1.990 177.958 176.000 -0.054 0.000 0.977 159 Q CA 1.573 57.324 55.803 -0.086 0.000 0.850 159 Q CB -0.162 28.541 28.738 -0.058 0.000 0.901 159 Q HN 0.001 nan 8.270 nan 0.000 0.429 160 R N 0.074 120.555 120.500 -0.032 0.000 2.066 160 R HA 0.171 4.516 4.340 0.009 0.000 0.224 160 R C 2.250 178.441 176.300 -0.183 0.000 1.122 160 R CA 1.102 57.180 56.100 -0.037 0.000 0.974 160 R CB -0.481 29.851 30.300 0.054 0.000 0.871 160 R HN 0.253 nan 8.270 nan 0.000 0.435 161 L N 0.059 121.178 121.223 -0.173 0.000 2.079 161 L HA -0.158 4.187 4.340 0.009 0.000 0.210 161 L C 2.238 179.017 176.870 -0.152 0.000 1.081 161 L CA 1.437 56.131 54.840 -0.242 0.000 0.752 161 L CB -0.522 41.556 42.059 0.031 0.000 0.896 161 L HN 0.255 nan 8.230 nan 0.000 0.433 162 A N -0.408 122.357 122.820 -0.091 0.000 2.067 162 A HA -0.014 4.311 4.320 0.009 0.000 0.219 162 A C 2.303 179.842 177.584 -0.074 0.000 1.158 162 A CA 1.483 53.474 52.037 -0.077 0.000 0.661 162 A CB -0.399 18.549 19.000 -0.088 0.000 0.801 162 A HN 0.402 nan 8.150 nan 0.000 0.452 163 A N -0.825 121.946 122.820 -0.082 0.000 2.267 163 A HA 0.639 4.964 4.320 0.009 0.000 0.213 163 A C 1.320 178.877 177.584 -0.046 0.000 1.192 163 A CA 0.629 52.637 52.037 -0.049 0.000 0.851 163 A CB -0.649 18.335 19.000 -0.026 0.000 0.881 163 A HN 0.907 nan 8.150 nan 0.000 0.494 164 A N 0.620 123.364 122.820 -0.126 0.000 2.507 164 A HA 0.328 4.653 4.320 0.009 0.000 0.235 164 A C -0.048 177.536 177.584 -0.000 0.000 1.070 164 A CA 0.307 52.276 52.037 -0.113 0.000 0.768 164 A CB -0.137 18.598 19.000 -0.441 0.000 1.011 164 A HN 0.409 nan 8.150 nan 0.000 0.502 165 D N 1.793 122.243 120.400 0.084 0.000 2.316 165 D HA 0.378 5.023 4.640 0.009 0.000 0.245 165 D C -1.706 174.636 176.300 0.071 0.000 1.171 165 D CA -1.622 52.420 54.000 0.070 0.000 0.856 165 D CB 1.010 41.859 40.800 0.081 0.000 1.090 165 D HN 0.119 nan 8.370 nan 0.000 0.476 166 P HA -0.216 nan 4.420 nan 0.000 0.216 166 P C 1.067 178.397 177.300 0.051 0.000 1.154 166 P CA 1.100 64.226 63.100 0.043 0.000 0.865 166 P CB 0.236 31.954 31.700 0.030 0.000 0.789 167 Q N -0.919 118.908 119.800 0.046 0.000 2.167 167 Q HA -0.053 4.292 4.340 0.009 0.000 0.202 167 Q C 2.161 178.191 176.000 0.050 0.000 0.970 167 Q CA 1.744 57.571 55.803 0.040 0.000 0.855 167 Q CB -1.314 27.442 28.738 0.030 0.000 0.911 167 Q HN 0.162 nan 8.270 nan 0.000 0.438 168 A N -0.259 122.606 122.820 0.075 0.000 1.898 168 A HA -0.128 4.197 4.320 0.009 0.000 0.216 168 A C 2.057 179.700 177.584 0.099 0.000 1.181 168 A CA 1.147 53.235 52.037 0.085 0.000 0.620 168 A CB -0.677 18.404 19.000 0.135 0.000 0.819 168 A HN 0.388 nan 8.150 nan 0.000 0.442 169 L N -0.567 120.743 121.223 0.145 0.000 2.046 169 L HA -0.190 4.155 4.340 0.009 0.000 0.208 169 L C 2.623 179.538 176.870 0.074 0.000 1.077 169 L CA 1.858 56.783 54.840 0.141 0.000 0.747 169 L CB -0.365 41.774 42.059 0.133 0.000 0.896 169 L HN 0.470 nan 8.230 nan 0.000 0.432 170 K N 0.576 121.009 120.400 0.054 0.000 2.032 170 K HA -0.218 4.107 4.320 0.009 0.000 0.209 170 K C 2.048 178.660 176.600 0.021 0.000 1.048 170 K CA 1.496 57.802 56.287 0.032 0.000 0.927 170 K CB -0.166 32.349 32.500 0.025 0.000 0.712 170 K HN 0.272 nan 8.250 nan 0.000 0.441 171 A N 1.113 123.946 122.820 0.021 0.000 2.131 171 A HA -0.100 4.225 4.320 0.009 0.000 0.220 171 A C 1.847 179.431 177.584 0.001 0.000 1.158 171 A CA 1.084 53.125 52.037 0.007 0.000 0.665 171 A CB -0.498 18.504 19.000 0.004 0.000 0.795 171 A HN 0.367 nan 8.150 nan 0.000 0.460 172 L N -1.409 119.819 121.223 0.009 0.000 2.599 172 L HA 0.184 4.529 4.340 0.009 0.000 0.230 172 L C 1.344 178.213 176.870 -0.001 0.000 1.141 172 L CA 0.543 55.383 54.840 0.000 0.000 0.877 172 L CB -0.291 41.774 42.059 0.011 0.000 1.009 172 L HN 0.577 nan 8.230 nan 0.000 0.447 173 G N 1.367 110.168 108.800 0.000 0.000 2.427 173 G HA2 -0.173 3.793 3.960 0.009 0.000 0.193 173 G HA3 -0.173 3.793 3.960 0.009 0.000 0.193 173 G C -0.225 174.672 174.900 -0.004 0.000 1.086 173 G CA 0.100 45.196 45.100 -0.006 0.000 0.818 173 G HN 0.298 nan 8.290 nan 0.000 0.490 174 M N -2.146 117.455 119.600 0.003 0.000 2.520 174 M HA 0.794 5.279 4.480 0.009 0.000 0.283 174 M C -3.132 173.170 176.300 0.004 0.000 1.237 174 M CA -2.297 53.005 55.300 0.003 0.000 0.885 174 M CB 1.653 34.262 32.600 0.015 0.000 1.727 174 M HN -0.100 nan 8.290 nan 0.000 0.468 175 P HA 0.060 nan 4.420 nan 0.000 0.270 175 P C 0.444 177.750 177.300 0.009 0.000 1.223 175 P CA -0.512 62.587 63.100 -0.001 0.000 0.785 175 P CB 0.548 32.244 31.700 -0.007 0.000 0.923 176 L N 2.465 123.693 121.223 0.009 0.000 2.079 176 L HA -0.183 4.162 4.340 0.009 0.000 0.210 176 L C 1.825 178.705 176.870 0.017 0.000 1.081 176 L CA 2.027 56.876 54.840 0.014 0.000 0.752 176 L CB -0.798 41.268 42.059 0.011 0.000 0.896 176 L HN 0.185 nan 8.230 nan 0.000 0.433 177 K N -0.294 120.113 120.400 0.011 0.000 2.097 177 K HA -0.198 4.127 4.320 0.009 0.000 0.206 177 K C 2.342 178.954 176.600 0.021 0.000 1.049 177 K CA 1.455 57.750 56.287 0.013 0.000 0.933 177 K CB -0.325 32.178 32.500 0.006 0.000 0.717 177 K HN 0.302 nan 8.250 nan 0.000 0.442 178 R N 0.605 121.117 120.500 0.021 0.000 2.073 178 R HA -0.013 4.332 4.340 0.009 0.000 0.229 178 R C 2.134 178.458 176.300 0.040 0.000 1.120 178 R CA 1.345 57.463 56.100 0.030 0.000 0.967 178 R CB -0.347 29.967 30.300 0.023 0.000 0.862 178 R HN 0.166 nan 8.270 nan 0.000 0.436 179 A N 0.697 123.540 122.820 0.037 0.000 1.908 179 A HA -0.203 4.122 4.320 0.009 0.000 0.218 179 A C 1.916 179.528 177.584 0.045 0.000 1.181 179 A CA 1.802 53.865 52.037 0.044 0.000 0.627 179 A CB -0.506 18.520 19.000 0.044 0.000 0.818 179 A HN 0.503 nan 8.150 nan 0.000 0.445 180 E N -0.436 119.789 120.200 0.041 0.000 2.204 180 E HA -0.050 4.305 4.350 0.009 0.000 0.194 180 E C 2.240 178.884 176.600 0.073 0.000 0.989 180 E CA 0.725 57.153 56.400 0.048 0.000 0.824 180 E CB -0.239 29.480 29.700 0.033 0.000 0.756 180 E HN 0.642 nan 8.360 nan 0.000 0.477 181 A N 1.076 123.937 122.820 0.068 0.000 1.898 181 A HA -0.144 4.181 4.320 0.009 0.000 0.216 181 A C 2.147 179.810 177.584 0.131 0.000 1.181 181 A CA 0.923 53.016 52.037 0.094 0.000 0.620 181 A CB -0.519 18.524 19.000 0.072 0.000 0.819 181 A HN 0.127 nan 8.150 nan 0.000 0.442 182 L N -0.642 120.639 121.223 0.097 0.000 2.017 182 L HA -0.175 4.170 4.340 0.009 0.000 0.208 182 L C 2.491 179.433 176.870 0.121 0.000 1.073 182 L CA 1.324 56.224 54.840 0.100 0.000 0.745 182 L CB -0.573 41.524 42.059 0.065 0.000 0.894 182 L HN 0.359 nan 8.230 nan 0.000 0.432 183 I N -0.800 119.819 120.570 0.082 0.000 2.226 183 I HA -0.337 3.839 4.170 0.009 0.000 0.245 183 I C 2.589 178.741 176.117 0.058 0.000 1.100 183 I CA 1.453 62.783 61.300 0.050 0.000 1.374 183 I CB -0.361 37.654 38.000 0.024 0.000 1.057 183 I HN 0.311 nan 8.210 nan 0.000 0.413 184 H N 0.626 119.701 119.070 0.009 0.000 2.389 184 H HA -0.160 4.402 4.556 0.011 0.000 0.299 184 H C 1.995 177.319 175.328 -0.006 0.000 1.081 184 H CA 1.378 57.403 56.048 -0.038 0.000 1.345 184 H CB 0.129 29.851 29.762 -0.068 0.000 1.393 184 H HN 0.177 nan 8.280 nan 0.000 0.520 185 L N 0.179 121.534 121.223 0.220 0.000 2.093 185 L HA 0.014 4.359 4.340 0.009 0.000 0.208 185 L C 2.404 179.447 176.870 0.288 0.000 1.085 185 L CA 1.685 56.705 54.840 0.299 0.000 0.755 185 L CB -0.888 41.350 42.059 0.298 0.000 0.904 185 L HN 0.389 nan 8.230 nan 0.000 0.435 186 A N -0.443 122.538 122.820 0.268 0.000 1.898 186 A HA -0.243 4.082 4.320 0.009 0.000 0.216 186 A C 2.114 179.637 177.584 -0.101 0.000 1.181 186 A CA 2.032 54.136 52.037 0.111 0.000 0.620 186 A CB -0.978 18.088 19.000 0.110 0.000 0.819 186 A HN 0.627 nan 8.150 nan 0.000 0.442 187 N N 0.020 118.647 118.700 -0.121 0.000 2.104 187 N HA -0.112 4.633 4.740 0.009 0.000 0.190 187 N C 1.911 177.301 175.510 -0.200 0.000 1.024 187 N CA 1.316 54.254 53.050 -0.187 0.000 0.853 187 N CB -0.254 38.082 38.487 -0.252 0.000 1.008 187 N HN 0.503 nan 8.380 nan 0.000 0.424 188 A N 0.899 123.585 122.820 -0.223 0.000 1.877 188 A HA -0.045 4.281 4.320 0.009 0.000 0.216 188 A C 2.293 179.871 177.584 -0.010 0.000 1.186 188 A CA 1.774 53.736 52.037 -0.125 0.000 0.620 188 A CB -1.001 17.990 19.000 -0.016 0.000 0.822 188 A HN 0.356 nan 8.150 nan 0.000 0.443 189 A N -0.898 121.920 122.820 -0.003 0.000 1.933 189 A HA -0.015 4.310 4.320 0.009 0.000 0.218 189 A C 2.044 179.562 177.584 -0.109 0.000 1.175 189 A CA 1.688 53.699 52.037 -0.042 0.000 0.628 189 A CB -0.535 18.339 19.000 -0.210 0.000 0.814 189 A HN 0.418 nan 8.150 nan 0.000 0.444 190 L N -0.100 121.029 121.223 -0.157 0.000 2.046 190 L HA -0.144 4.202 4.340 0.009 0.000 0.208 190 L C 2.336 179.159 176.870 -0.079 0.000 1.077 190 L CA 2.390 57.152 54.840 -0.130 0.000 0.747 190 L CB -0.661 41.317 42.059 -0.135 0.000 0.896 190 L HN 0.662 nan 8.230 nan 0.000 0.432 191 E N -1.283 118.876 120.200 -0.070 0.000 2.358 191 E HA 0.011 4.366 4.350 0.009 0.000 0.195 191 E C 1.293 177.885 176.600 -0.013 0.000 1.010 191 E CA 0.678 57.051 56.400 -0.045 0.000 0.856 191 E CB 0.033 29.697 29.700 -0.060 0.000 0.795 191 E HN 0.484 nan 8.360 nan 0.000 0.504 192 G N -0.048 108.754 108.800 0.004 0.000 2.141 192 G HA2 -0.239 3.726 3.960 0.009 0.000 0.231 192 G HA3 -0.239 3.726 3.960 0.009 0.000 0.231 192 G C 0.836 175.779 174.900 0.072 0.000 0.984 192 G CA 0.566 45.687 45.100 0.035 0.000 0.660 192 G HN 0.322 nan 8.290 nan 0.000 0.525 193 T N 0.154 114.761 114.554 0.090 0.000 3.113 193 T HA 0.282 4.637 4.350 0.009 0.000 0.256 193 T C 1.010 175.871 174.700 0.268 0.000 1.131 193 T CA 0.378 62.572 62.100 0.157 0.000 1.074 193 T CB 0.219 69.165 68.868 0.131 0.000 0.944 193 T HN 0.356 nan 8.240 nan 0.000 0.516 194 L N 3.130 124.504 121.223 0.252 0.000 2.265 194 L HA 0.357 4.702 4.340 0.009 0.000 0.289 194 L C -2.574 174.490 176.870 0.323 0.000 1.033 194 L CA -2.427 52.600 54.840 0.311 0.000 0.814 194 L CB 1.469 43.710 42.059 0.303 0.000 1.203 194 L HN -0.113 nan 8.230 nan 0.000 0.423 195 P HA 0.062 nan 4.420 nan 0.000 0.265 195 P C 0.396 177.995 177.300 0.498 0.000 1.222 195 P CA -0.027 63.267 63.100 0.324 0.000 0.767 195 P CB 0.534 32.350 31.700 0.194 0.000 0.801 196 M N 0.758 120.520 119.600 0.269 0.000 2.502 196 M HA 0.091 4.577 4.480 0.009 0.000 0.243 196 M C 0.752 177.158 176.300 0.176 0.000 1.130 196 M CA 0.822 56.281 55.300 0.265 0.000 1.055 196 M CB -0.363 32.337 32.600 0.166 0.000 1.457 196 M HN 0.233 nan 8.290 nan 0.000 0.488 197 T N 0.223 114.793 114.554 0.025 0.000 2.909 197 T HA 0.491 4.846 4.350 0.009 0.000 0.299 197 T C -0.693 173.743 174.700 -0.440 0.000 1.073 197 T CA -0.622 61.419 62.100 -0.098 0.000 0.999 197 T CB 1.858 70.679 68.868 -0.078 0.000 1.098 197 T HN 0.161 nan 8.240 nan 0.000 0.477 198 I N 6.428 126.744 120.570 -0.423 0.000 2.828 198 I HA 0.157 4.333 4.170 0.009 0.000 0.292 198 I C -1.662 174.107 176.117 -0.580 0.000 1.206 198 I CA -1.127 59.789 61.300 -0.639 0.000 1.420 198 I CB 0.764 38.621 38.000 -0.239 0.000 1.368 198 I HN 0.478 nan 8.210 nan 0.000 0.556 199 P HA 0.162 nan 4.420 nan 0.000 0.276 199 P C 0.460 177.579 177.300 -0.300 0.000 1.252 199 P CA -0.395 62.421 63.100 -0.475 0.000 0.802 199 P CB 0.961 32.345 31.700 -0.527 0.000 1.035 200 G N 0.430 109.115 108.800 -0.192 0.000 2.422 200 G HA2 -0.164 3.801 3.960 0.009 0.000 0.218 200 G HA3 -0.164 3.801 3.960 0.009 0.000 0.218 200 G C 0.481 175.315 174.900 -0.110 0.000 1.146 200 G CA 0.602 45.624 45.100 -0.129 0.000 0.769 200 G HN 0.563 nan 8.290 nan 0.000 0.547 201 D N 0.523 120.859 120.400 -0.107 0.000 2.540 201 D HA 0.309 4.954 4.640 0.009 0.000 0.251 201 D C 1.663 177.926 176.300 -0.062 0.000 1.159 201 D CA -0.471 53.488 54.000 -0.068 0.000 0.974 201 D CB 0.986 41.759 40.800 -0.046 0.000 0.996 201 D HN -0.027 nan 8.370 nan 0.000 0.512 202 V N 2.454 122.336 119.914 -0.054 0.000 2.453 202 V HA -0.246 3.879 4.120 0.009 0.000 0.252 202 V C 2.307 178.462 176.094 0.102 0.000 1.068 202 V CA 1.555 63.872 62.300 0.028 0.000 1.070 202 V CB -0.367 31.503 31.823 0.079 0.000 0.664 202 V HN 0.396 nan 8.190 nan 0.000 0.461 203 E N -0.095 120.135 120.200 0.050 0.000 2.017 203 E HA -0.198 4.157 4.350 0.009 0.000 0.193 203 E C 2.368 179.005 176.600 0.061 0.000 0.997 203 E CA 1.332 57.764 56.400 0.054 0.000 0.804 203 E CB -0.303 29.414 29.700 0.028 0.000 0.757 203 E HN 0.447 nan 8.360 nan 0.000 0.448 204 Q N -0.260 119.564 119.800 0.040 0.000 2.050 204 Q HA -0.122 4.223 4.340 0.009 0.000 0.202 204 Q C 2.127 178.169 176.000 0.070 0.000 0.980 204 Q CA 1.543 57.372 55.803 0.042 0.000 0.840 204 Q CB -0.553 28.197 28.738 0.020 0.000 0.898 204 Q HN 0.349 nan 8.270 nan 0.000 0.424 205 A N 0.793 123.660 122.820 0.077 0.000 1.873 205 A HA -0.217 4.108 4.320 0.009 0.000 0.218 205 A C 2.196 179.930 177.584 0.250 0.000 1.193 205 A CA 1.954 54.080 52.037 0.149 0.000 0.629 205 A CB -0.629 18.406 19.000 0.059 0.000 0.826 205 A HN 0.372 nan 8.150 nan 0.000 0.447 206 M N -1.209 118.549 119.600 0.264 0.000 2.159 206 M HA -0.172 4.314 4.480 0.009 0.000 0.263 206 M C 2.294 178.636 176.300 0.071 0.000 1.063 206 M CA 2.000 57.398 55.300 0.165 0.000 1.110 206 M CB -0.376 32.302 32.600 0.129 0.000 1.374 206 M HN 0.471 nan 8.290 nan 0.000 0.411 207 K N -0.059 120.386 120.400 0.075 0.000 2.057 207 K HA -0.129 4.196 4.320 0.009 0.000 0.207 207 K C 1.799 178.433 176.600 0.057 0.000 1.049 207 K CA 1.699 58.019 56.287 0.056 0.000 0.931 207 K CB 0.001 32.535 32.500 0.055 0.000 0.714 207 K HN 0.219 nan 8.250 nan 0.000 0.440 208 T N 1.555 116.151 114.554 0.071 0.000 2.788 208 T HA -0.090 4.265 4.350 0.009 0.000 0.268 208 T C 1.678 176.403 174.700 0.042 0.000 1.044 208 T CA 0.940 63.099 62.100 0.098 0.000 1.139 208 T CB -0.064 68.880 68.868 0.126 0.000 0.867 208 T HN 0.160 nan 8.240 nan 0.000 0.454 209 L N 0.766 121.917 121.223 -0.120 0.000 2.131 209 L HA -0.121 4.224 4.340 0.009 0.000 0.210 209 L C 2.697 179.402 176.870 -0.276 0.000 1.092 209 L CA 1.300 55.836 54.840 -0.506 0.000 0.759 209 L CB -0.432 41.383 42.059 -0.408 0.000 0.903 209 L HN 0.332 nan 8.230 nan 0.000 0.435 210 Q N -1.022 118.738 119.800 -0.068 0.000 2.500 210 Q HA -0.149 4.196 4.340 0.009 0.000 0.213 210 Q C 1.888 177.934 176.000 0.076 0.000 0.974 210 Q CA 1.578 57.386 55.803 0.009 0.000 0.918 210 Q CB -0.021 28.733 28.738 0.027 0.000 0.980 210 Q HN 0.608 nan 8.270 nan 0.000 0.505 211 T N -2.607 112.034 114.554 0.146 0.000 3.081 211 T HA 0.050 4.405 4.350 0.009 0.000 0.255 211 T C 0.327 175.170 174.700 0.239 0.000 1.113 211 T CA -0.231 61.976 62.100 0.178 0.000 1.082 211 T CB -0.010 68.972 68.868 0.190 0.000 0.939 211 T HN -0.113 nan 8.240 nan 0.000 0.506 212 F N 3.916 123.833 119.950 -0.055 0.000 2.484 212 F HA 0.391 4.922 4.527 0.007 0.000 0.360 212 F C -1.899 173.780 175.800 -0.202 0.000 1.101 212 F CA -3.247 54.654 58.000 -0.165 0.000 1.251 212 F CB 0.284 39.257 39.000 -0.046 0.000 1.132 212 F HN 0.018 nan 8.300 nan 0.000 0.570 213 P HA 0.170 nan 4.420 nan 0.000 0.271 213 P C 0.629 177.923 177.300 -0.011 0.000 1.216 213 P CA 0.590 63.622 63.100 -0.114 0.000 0.771 213 P CB 1.043 32.626 31.700 -0.196 0.000 0.864 214 G N 2.306 111.116 108.800 0.016 0.000 2.225 214 G HA2 -0.244 3.721 3.960 0.009 0.000 0.254 214 G HA3 -0.244 3.721 3.960 0.009 0.000 0.254 214 G C -0.098 174.838 174.900 0.059 0.000 0.988 214 G CA -0.149 44.974 45.100 0.039 0.000 0.625 214 G HN 0.478 nan 8.290 nan 0.000 0.527 215 I N 2.033 122.641 120.570 0.063 0.000 2.339 215 I HA 0.672 4.847 4.170 0.009 0.000 0.290 215 I C 1.022 177.170 176.117 0.050 0.000 0.994 215 I CA 0.048 61.375 61.300 0.045 0.000 1.191 215 I CB 1.385 39.368 38.000 -0.027 0.000 1.343 215 I HN 0.247 nan 8.210 nan 0.000 0.458 216 G N 4.528 113.379 108.800 0.084 0.000 2.971 216 G HA2 0.367 4.332 3.960 0.009 0.000 0.235 216 G HA3 0.367 4.332 3.960 0.009 0.000 0.235 216 G C 0.678 175.637 174.900 0.099 0.000 1.351 216 G CA -0.526 44.629 45.100 0.092 0.000 1.039 216 G HN 0.547 nan 8.290 nan 0.000 0.563 217 R N -1.561 119.009 120.500 0.116 0.000 2.075 217 R HA -0.078 4.267 4.340 0.009 0.000 0.232 217 R C 2.132 178.512 176.300 0.133 0.000 1.126 217 R CA 1.642 57.805 56.100 0.105 0.000 0.963 217 R CB -0.350 30.013 30.300 0.104 0.000 0.858 217 R HN 0.611 nan 8.270 nan 0.000 0.435 218 W N 1.217 122.533 121.300 0.027 0.000 2.354 218 W HA -0.150 4.514 4.660 0.008 0.000 0.315 218 W C 1.883 178.445 176.519 0.070 0.000 1.206 218 W CA 2.316 59.684 57.345 0.039 0.000 1.290 218 W CB -0.506 28.968 29.460 0.024 0.000 1.152 218 W HN -0.000 nan 8.180 nan 0.000 0.489 219 T N 0.605 115.313 114.554 0.257 0.000 2.746 219 T HA -0.185 4.170 4.350 0.009 0.000 0.267 219 T C 1.936 176.593 174.700 -0.072 0.000 1.039 219 T CA 1.903 64.048 62.100 0.075 0.000 1.142 219 T CB -0.976 68.012 68.868 0.201 0.000 0.866 219 T HN 0.268 nan 8.240 nan 0.000 0.444 220 A N 2.119 124.906 122.820 -0.056 0.000 1.877 220 A HA -0.161 4.164 4.320 0.009 0.000 0.216 220 A C 2.179 179.688 177.584 -0.125 0.000 1.186 220 A CA 1.844 53.825 52.037 -0.094 0.000 0.620 220 A CB -0.890 18.075 19.000 -0.059 0.000 0.822 220 A HN 0.611 nan 8.150 nan 0.000 0.443 221 N N -1.935 116.683 118.700 -0.136 0.000 2.058 221 N HA -0.202 4.543 4.740 0.009 0.000 0.191 221 N C 1.815 177.170 175.510 -0.257 0.000 1.037 221 N CA 1.610 54.558 53.050 -0.169 0.000 0.848 221 N CB -0.335 38.058 38.487 -0.158 0.000 1.021 221 N HN 0.570 nan 8.380 nan 0.000 0.422 222 Y N 0.926 120.909 120.300 -0.528 0.000 2.224 222 Y HA -0.219 4.336 4.550 0.008 0.000 0.289 222 Y C 2.057 177.735 175.900 -0.370 0.000 1.146 222 Y CA 1.176 58.944 58.100 -0.553 0.000 1.182 222 Y CB -0.443 37.426 38.460 -0.985 0.000 0.983 222 Y HN 0.066 nan 8.280 nan 0.000 0.524 223 F N 0.311 119.950 119.950 -0.518 0.000 2.113 223 F HA -0.083 4.448 4.527 0.007 0.000 0.297 223 F C 2.307 177.646 175.800 -0.769 0.000 1.103 223 F CA 1.522 59.151 58.000 -0.619 0.000 1.248 223 F CB -0.970 37.688 39.000 -0.570 0.000 0.999 223 F HN 0.025 nan 8.300 nan 0.000 0.475 224 A N 0.709 123.046 122.820 -0.806 0.000 1.902 224 A HA -0.160 4.165 4.320 0.009 0.000 0.217 224 A C 2.326 179.631 177.584 -0.464 0.000 1.181 224 A CA 1.736 53.315 52.037 -0.763 0.000 0.623 224 A CB -1.297 17.551 19.000 -0.252 0.000 0.818 224 A HN 0.580 nan 8.150 nan 0.000 0.443 225 L N -0.940 120.024 121.223 -0.432 0.000 1.994 225 L HA -0.183 4.162 4.340 0.009 0.000 0.208 225 L C 2.745 179.361 176.870 -0.424 0.000 1.071 225 L CA 1.754 56.373 54.840 -0.369 0.000 0.745 225 L CB -0.208 41.641 42.059 -0.350 0.000 0.892 225 L HN 0.327 nan 8.230 nan 0.000 0.431 226 R N -1.075 119.078 120.500 -0.579 0.000 2.112 226 R HA 0.058 4.404 4.340 0.009 0.000 0.216 226 R C 2.121 178.114 176.300 -0.512 0.000 1.080 226 R CA 0.829 56.619 56.100 -0.518 0.000 0.996 226 R CB -0.437 29.511 30.300 -0.588 0.000 0.902 226 R HN 0.491 nan 8.270 nan 0.000 0.449 227 G N -0.093 108.243 108.800 -0.774 0.000 2.430 227 G HA2 -0.161 3.805 3.960 0.009 0.000 0.216 227 G HA3 -0.161 3.805 3.960 0.009 0.000 0.216 227 G C 0.646 175.209 174.900 -0.562 0.000 1.146 227 G CA 0.164 44.733 45.100 -0.885 0.000 0.793 227 G HN 0.270 nan 8.290 nan 0.000 0.537 228 W N -0.592 120.371 121.300 -0.562 0.000 2.998 228 W HA 0.354 5.017 4.660 0.006 0.000 0.336 228 W C 0.703 177.064 176.519 -0.263 0.000 1.112 228 W CA -0.592 56.540 57.345 -0.355 0.000 1.682 228 W CB -0.125 29.147 29.460 -0.313 0.000 1.065 228 W HN 0.234 nan 8.180 nan 0.000 0.570 229 Q N -0.497 119.238 119.800 -0.109 0.000 2.475 229 Q HA -0.167 4.178 4.340 0.009 0.000 0.280 229 Q C 0.316 176.270 176.000 -0.078 0.000 1.234 229 Q CA 1.012 56.736 55.803 -0.131 0.000 0.873 229 Q CB -2.125 26.553 28.738 -0.100 0.000 1.256 229 Q HN 0.155 nan 8.270 nan 0.000 0.475 230 A N 0.523 123.315 122.820 -0.045 0.000 2.492 230 A HA 0.228 4.553 4.320 0.009 0.000 0.254 230 A C 0.976 178.516 177.584 -0.074 0.000 1.091 230 A CA -0.057 51.973 52.037 -0.011 0.000 0.768 230 A CB 0.441 19.472 19.000 0.052 0.000 1.028 230 A HN 0.160 nan 8.150 nan 0.000 0.498 231 K N 1.319 121.705 120.400 -0.023 0.000 2.459 231 K HA 0.009 4.335 4.320 0.009 0.000 0.193 231 K C -0.142 176.475 176.600 0.027 0.000 1.030 231 K CA 0.668 56.958 56.287 0.004 0.000 1.026 231 K CB 0.175 32.871 32.500 0.327 0.000 0.809 231 K HN 0.735 nan 8.250 nan 0.000 0.504 232 D N 0.987 121.374 120.400 -0.021 0.000 3.010 232 D HA 0.066 4.711 4.640 0.009 0.000 0.347 232 D C -1.138 175.170 176.300 0.013 0.000 1.340 232 D CA -0.386 53.605 54.000 -0.016 0.000 0.858 232 D CB 0.242 40.984 40.800 -0.097 0.000 1.111 232 D HN -0.124 nan 8.370 nan 0.000 0.482 233 V N -1.352 118.569 119.914 0.012 0.000 2.656 233 V HA 0.714 4.839 4.120 0.009 0.000 0.307 233 V C -0.841 175.294 176.094 0.067 0.000 1.051 233 V CA -0.945 61.371 62.300 0.026 0.000 0.893 233 V CB 1.483 33.285 31.823 -0.036 0.000 0.999 233 V HN -0.006 nan 8.190 nan 0.000 0.426 234 F N 4.030 123.940 119.950 -0.068 0.000 2.557 234 F HA 0.775 5.307 4.527 0.009 0.000 0.336 234 F C -0.089 175.656 175.800 -0.093 0.000 1.058 234 F CA -1.467 56.481 58.000 -0.086 0.000 0.988 234 F CB 2.186 41.177 39.000 -0.015 0.000 1.275 234 F HN 0.527 nan 8.300 nan 0.000 0.488 235 L N 5.318 126.137 121.223 -0.673 0.000 2.679 235 L HA 0.270 4.615 4.340 0.009 0.000 0.238 235 L C -1.809 174.967 176.870 -0.158 0.000 1.330 235 L CA -1.353 53.298 54.840 -0.314 0.000 0.935 235 L CB 0.770 42.654 42.059 -0.292 0.000 1.243 235 L HN 0.440 nan 8.230 nan 0.000 0.484 236 P HA -0.176 nan 4.420 nan 0.000 0.222 236 P C 0.402 177.763 177.300 0.101 0.000 1.142 236 P CA 1.238 64.405 63.100 0.112 0.000 0.788 236 P CB 0.435 32.216 31.700 0.135 0.000 0.767 237 D N -0.575 119.923 120.400 0.163 0.000 2.354 237 D HA -0.012 4.633 4.640 0.009 0.000 0.209 237 D C 0.460 176.913 176.300 0.256 0.000 1.015 237 D CA 0.242 54.368 54.000 0.210 0.000 0.867 237 D CB -0.357 40.599 40.800 0.261 0.000 0.933 237 D HN 0.229 nan 8.370 nan 0.000 0.520 238 D N -0.235 120.381 120.400 0.359 0.000 2.488 238 D HA -0.148 4.497 4.640 0.009 0.000 0.238 238 D C 1.081 177.542 176.300 0.268 0.000 1.138 238 D CA 0.051 54.300 54.000 0.416 0.000 0.873 238 D CB 0.739 41.879 40.800 0.566 0.000 1.183 238 D HN -0.085 nan 8.370 nan 0.000 0.458 239 Y N 4.104 124.429 120.300 0.041 0.000 2.070 239 Y HA -0.188 4.367 4.550 0.009 0.000 0.280 239 Y C 1.809 177.756 175.900 0.078 0.000 1.148 239 Y CA 1.421 59.523 58.100 0.003 0.000 1.125 239 Y CB -0.299 38.104 38.460 -0.095 0.000 0.975 239 Y HN 0.499 nan 8.280 nan 0.000 0.492 240 L N 0.559 121.886 121.223 0.175 0.000 2.043 240 L HA -0.259 4.086 4.340 0.009 0.000 0.212 240 L C 2.266 179.255 176.870 0.198 0.000 1.075 240 L CA 2.001 56.896 54.840 0.091 0.000 0.752 240 L CB -1.117 40.963 42.059 0.035 0.000 0.891 240 L HN 0.487 nan 8.230 nan 0.000 0.432 241 I N -0.481 120.292 120.570 0.339 0.000 2.546 241 I HA -0.276 3.899 4.170 0.009 0.000 0.255 241 I C 2.318 178.649 176.117 0.358 0.000 1.163 241 I CA 0.728 62.249 61.300 0.367 0.000 1.457 241 I CB -0.038 38.099 38.000 0.230 0.000 1.092 241 I HN 0.280 nan 8.210 nan 0.000 0.434 242 K N 0.283 120.793 120.400 0.183 0.000 2.217 242 K HA -0.146 4.179 4.320 0.009 0.000 0.202 242 K C 1.895 178.565 176.600 0.117 0.000 1.051 242 K CA 0.944 57.313 56.287 0.137 0.000 0.952 242 K CB -0.002 32.520 32.500 0.036 0.000 0.736 242 K HN 0.476 nan 8.250 nan 0.000 0.453 243 Q N -0.006 119.811 119.800 0.029 0.000 2.245 243 Q HA 0.007 4.352 4.340 0.009 0.000 0.201 243 Q C 1.745 177.806 176.000 0.103 0.000 0.955 243 Q CA 0.499 56.300 55.803 -0.002 0.000 0.870 243 Q CB 0.180 28.852 28.738 -0.110 0.000 0.945 243 Q HN 0.137 nan 8.270 nan 0.000 0.461 244 R N -0.065 120.567 120.500 0.220 0.000 2.236 244 R HA 0.039 4.384 4.340 0.009 0.000 0.208 244 R C 0.027 176.375 176.300 0.081 0.000 1.036 244 R CA 0.581 56.816 56.100 0.226 0.000 1.001 244 R CB 0.274 30.763 30.300 0.315 0.000 0.896 244 R HN 0.157 nan 8.270 nan 0.000 0.464 245 F N 0.960 121.021 119.950 0.185 0.000 2.584 245 F HA 0.361 4.893 4.527 0.008 0.000 0.328 245 F C -2.231 173.612 175.800 0.071 0.000 1.407 245 F CA -3.023 55.059 58.000 0.136 0.000 1.145 245 F CB 1.027 40.112 39.000 0.142 0.000 1.440 245 F HN -0.254 nan 8.300 nan 0.000 0.580 246 P HA 0.182 nan 4.420 nan 0.000 0.265 246 P C 1.052 178.409 177.300 0.095 0.000 1.193 246 P CA 1.075 64.230 63.100 0.091 0.000 0.765 246 P CB 0.924 32.647 31.700 0.038 0.000 0.823 247 G N 1.746 110.592 108.800 0.077 0.000 2.284 247 G HA2 -0.317 3.648 3.960 0.009 0.000 0.261 247 G HA3 -0.317 3.648 3.960 0.009 0.000 0.261 247 G C 0.245 175.197 174.900 0.086 0.000 0.997 247 G CA 0.072 45.214 45.100 0.069 0.000 0.621 247 G HN 0.474 nan 8.290 nan 0.000 0.534 248 M N 2.021 121.695 119.600 0.124 0.000 2.274 248 M HA 0.449 4.934 4.480 0.009 0.000 0.344 248 M C 1.178 177.532 176.300 0.090 0.000 1.161 248 M CA 0.311 55.685 55.300 0.123 0.000 1.126 248 M CB 1.139 33.849 32.600 0.184 0.000 1.522 248 M HN 0.394 nan 8.290 nan 0.000 0.461 249 T N -0.738 113.857 114.554 0.068 0.000 2.918 249 T HA 0.335 4.690 4.350 0.009 0.000 0.283 249 T C -2.191 172.533 174.700 0.040 0.000 1.001 249 T CA -1.803 60.328 62.100 0.052 0.000 1.041 249 T CB 0.949 69.844 68.868 0.045 0.000 1.028 249 T HN 0.359 nan 8.240 nan 0.000 0.511 250 P HA -0.197 nan 4.420 nan 0.000 0.217 250 P C 1.670 178.987 177.300 0.030 0.000 1.158 250 P CA 1.991 65.114 63.100 0.039 0.000 0.887 250 P CB -0.287 31.445 31.700 0.053 0.000 0.792 251 A N -0.801 122.039 122.820 0.032 0.000 1.933 251 A HA -0.259 4.066 4.320 0.009 0.000 0.218 251 A C 2.221 179.820 177.584 0.025 0.000 1.175 251 A CA 1.604 53.657 52.037 0.028 0.000 0.628 251 A CB -1.184 17.833 19.000 0.027 0.000 0.814 251 A HN 0.236 nan 8.150 nan 0.000 0.444 252 Q N -0.566 119.255 119.800 0.035 0.000 2.079 252 Q HA -0.059 4.286 4.340 0.009 0.000 0.200 252 Q C 2.028 178.062 176.000 0.056 0.000 0.974 252 Q CA 1.414 57.252 55.803 0.059 0.000 0.840 252 Q CB -0.284 28.503 28.738 0.082 0.000 0.898 252 Q HN 0.735 nan 8.270 nan 0.000 0.430 253 I N 0.326 120.879 120.570 -0.028 0.000 2.252 253 I HA -0.272 3.903 4.170 0.009 0.000 0.245 253 I C 2.631 178.663 176.117 -0.141 0.000 1.102 253 I CA 1.027 62.192 61.300 -0.225 0.000 1.385 253 I CB -0.250 37.521 38.000 -0.381 0.000 1.064 253 I HN 0.146 nan 8.210 nan 0.000 0.414 254 R N 0.851 121.325 120.500 -0.043 0.000 2.081 254 R HA -0.183 4.162 4.340 0.009 0.000 0.235 254 R C 2.615 178.892 176.300 -0.039 0.000 1.131 254 R CA 1.261 57.351 56.100 -0.017 0.000 0.960 254 R CB -0.198 30.117 30.300 0.025 0.000 0.856 254 R HN 0.147 nan 8.270 nan 0.000 0.436 255 R N -0.230 120.262 120.500 -0.013 0.000 2.081 255 R HA -0.197 4.149 4.340 0.009 0.000 0.235 255 R C 1.944 178.214 176.300 -0.050 0.000 1.131 255 R CA 1.735 57.820 56.100 -0.026 0.000 0.960 255 R CB -0.736 29.562 30.300 -0.003 0.000 0.856 255 R HN 0.327 nan 8.270 nan 0.000 0.436 256 Y N 0.834 121.046 120.300 -0.147 0.000 2.114 256 Y HA -0.157 4.398 4.550 0.008 0.000 0.284 256 Y C 2.263 177.912 175.900 -0.418 0.000 1.143 256 Y CA 1.826 59.808 58.100 -0.196 0.000 1.135 256 Y CB -0.707 37.743 38.460 -0.017 0.000 0.980 256 Y HN 0.185 nan 8.280 nan 0.000 0.499 257 A N 0.254 122.985 122.820 -0.148 0.000 2.032 257 A HA -0.268 4.057 4.320 0.009 0.000 0.221 257 A C 1.978 179.424 177.584 -0.231 0.000 1.165 257 A CA 1.949 53.781 52.037 -0.343 0.000 0.645 257 A CB -0.813 17.698 19.000 -0.815 0.000 0.807 257 A HN 0.689 nan 8.150 nan 0.000 0.453 258 E N -0.389 119.690 120.200 -0.203 0.000 2.273 258 E HA -0.258 4.097 4.350 0.009 0.000 0.198 258 E C 2.062 178.549 176.600 -0.188 0.000 1.002 258 E CA 1.280 57.592 56.400 -0.147 0.000 0.828 258 E CB -0.255 29.368 29.700 -0.128 0.000 0.747 258 E HN 0.876 nan 8.360 nan 0.000 0.491 259 R N 0.281 120.557 120.500 -0.373 0.000 2.237 259 R HA -0.097 4.248 4.340 0.009 0.000 0.219 259 R C 1.098 177.243 176.300 -0.259 0.000 1.080 259 R CA 0.866 56.721 56.100 -0.408 0.000 0.995 259 R CB -0.107 29.797 30.300 -0.659 0.000 0.875 259 R HN 0.214 nan 8.270 nan 0.000 0.462 260 W N 2.211 123.506 121.300 -0.008 0.000 3.278 260 W HA 0.279 4.944 4.660 0.009 0.000 0.308 260 W C 0.267 176.806 176.519 0.034 0.000 1.253 260 W CA -1.002 56.369 57.345 0.043 0.000 1.759 260 W CB -0.134 29.364 29.460 0.063 0.000 1.093 260 W HN 0.044 nan 8.180 nan 0.000 0.648 261 K N 3.226 123.707 120.400 0.134 0.000 2.485 261 K HA -0.053 4.273 4.320 0.009 0.000 0.277 261 K C -1.377 175.177 176.600 -0.077 0.000 0.990 261 K CA -0.314 55.974 56.287 0.003 0.000 0.994 261 K CB 1.099 33.570 32.500 -0.050 0.000 0.906 261 K HN -0.206 nan 8.250 nan 0.000 0.488 262 P HA 0.113 nan 4.420 nan 0.000 0.257 262 P C -1.083 175.827 177.300 -0.649 0.000 1.737 262 P CA -0.163 62.633 63.100 -0.507 0.000 1.130 262 P CB -0.198 31.105 31.700 -0.662 0.000 1.572 263 W N -0.052 121.333 121.300 0.142 0.000 2.145 263 W HA 0.423 5.087 4.660 0.008 0.000 0.370 263 W C 1.607 178.229 176.519 0.171 0.000 0.850 263 W CA -0.628 56.832 57.345 0.192 0.000 2.615 263 W CB 0.339 29.930 29.460 0.220 0.000 1.376 263 W HN -0.134 nan 8.180 nan 0.000 0.654 264 R N -0.088 120.574 120.500 0.270 0.000 2.159 264 R HA -0.126 4.219 4.340 0.009 0.000 0.237 264 R C 1.933 178.348 176.300 0.192 0.000 1.131 264 R CA 1.559 57.819 56.100 0.268 0.000 0.982 264 R CB -0.121 30.327 30.300 0.247 0.000 0.868 264 R HN 0.078 nan 8.270 nan 0.000 0.453 265 S N -0.329 115.400 115.700 0.050 0.000 2.402 265 S HA -0.100 4.375 4.470 0.009 0.000 0.229 265 S C 1.338 175.792 174.600 -0.244 0.000 1.021 265 S CA 0.986 59.088 58.200 -0.164 0.000 0.974 265 S CB -0.143 62.879 63.200 -0.296 0.000 0.800 265 S HN 0.323 nan 8.310 nan 0.000 0.484 266 Y N 1.682 121.972 120.300 -0.016 0.000 2.220 266 Y HA 0.050 4.605 4.550 0.009 0.000 0.291 266 Y C 2.635 178.455 175.900 -0.133 0.000 1.129 266 Y CA 0.413 58.446 58.100 -0.113 0.000 1.161 266 Y CB -0.959 37.462 38.460 -0.065 0.000 0.997 266 Y HN 0.242 nan 8.280 nan 0.000 0.522 267 A N 0.111 122.940 122.820 0.016 0.000 1.908 267 A HA -0.215 4.110 4.320 0.009 0.000 0.218 267 A C 2.210 179.632 177.584 -0.272 0.000 1.181 267 A CA 1.809 53.654 52.037 -0.321 0.000 0.627 267 A CB -1.164 17.363 19.000 -0.789 0.000 0.818 267 A HN 0.441 nan 8.150 nan 0.000 0.445 268 L N -0.437 120.700 121.223 -0.143 0.000 2.012 268 L HA -0.158 4.187 4.340 0.009 0.000 0.210 268 L C 2.089 178.674 176.870 -0.473 0.000 1.073 268 L CA 1.803 56.394 54.840 -0.414 0.000 0.748 268 L CB -0.606 41.059 42.059 -0.656 0.000 0.891 268 L HN 0.273 nan 8.230 nan 0.000 0.431 269 L N -0.736 120.320 121.223 -0.277 0.000 2.046 269 L HA -0.219 4.126 4.340 0.009 0.000 0.208 269 L C 2.618 179.525 176.870 0.063 0.000 1.077 269 L CA 2.006 56.845 54.840 -0.002 0.000 0.747 269 L CB -1.650 40.332 42.059 -0.129 0.000 0.896 269 L HN 0.474 nan 8.230 nan 0.000 0.432 270 H N -0.676 118.336 119.070 -0.096 0.000 2.321 270 H HA -0.099 4.462 4.556 0.009 0.000 0.300 270 H C 2.369 177.635 175.328 -0.103 0.000 1.087 270 H CA 1.413 57.386 56.048 -0.126 0.000 1.319 270 H CB 0.118 29.738 29.762 -0.238 0.000 1.379 270 H HN 0.197 nan 8.280 nan 0.000 0.501 271 I N -0.615 119.864 120.570 -0.151 0.000 2.286 271 I HA -0.301 3.874 4.170 0.009 0.000 0.248 271 I C 1.822 177.979 176.117 0.067 0.000 1.115 271 I CA 0.594 61.711 61.300 -0.305 0.000 1.392 271 I CB -0.178 37.480 38.000 -0.571 0.000 1.065 271 I HN 0.416 nan 8.210 nan 0.000 0.418 272 W N 0.794 122.089 121.300 -0.008 0.000 2.335 272 W HA -0.204 4.461 4.660 0.008 0.000 0.311 272 W C 1.802 178.251 176.519 -0.116 0.000 1.213 272 W CA 1.022 58.361 57.345 -0.009 0.000 1.274 272 W CB -1.086 28.450 29.460 0.126 0.000 1.148 272 W HN 0.145 nan 8.180 nan 0.000 0.498 273 Y N -0.235 120.261 120.300 0.326 0.000 2.676 273 Y HA 0.181 4.736 4.550 0.008 0.000 0.331 273 Y C 0.200 176.202 175.900 0.170 0.000 1.128 273 Y CA 0.514 58.762 58.100 0.247 0.000 1.360 273 Y CB -0.499 38.136 38.460 0.291 0.000 1.176 273 Y HN -0.365 nan 8.280 nan 0.000 0.518 274 T N -0.640 114.036 114.554 0.203 0.000 3.133 274 T HA 0.059 4.414 4.350 0.009 0.000 0.368 274 T C 0.993 175.805 174.700 0.185 0.000 1.190 274 T CA -0.558 61.660 62.100 0.197 0.000 1.282 274 T CB 0.837 69.840 68.868 0.224 0.000 1.042 274 T HN 0.421 nan 8.240 nan 0.000 0.536 275 E N 2.595 122.873 120.200 0.129 0.000 2.130 275 E HA -0.153 4.202 4.350 0.009 0.000 0.196 275 E C 2.096 178.763 176.600 0.111 0.000 0.998 275 E CA 1.654 58.112 56.400 0.097 0.000 0.806 275 E CB -0.119 29.618 29.700 0.061 0.000 0.738 275 E HN 0.731 nan 8.360 nan 0.000 0.459 276 G N 0.095 108.966 108.800 0.118 0.000 2.712 276 G HA2 -0.178 3.787 3.960 0.009 0.000 0.212 276 G HA3 -0.178 3.787 3.960 0.009 0.000 0.212 276 G C 0.093 175.052 174.900 0.099 0.000 1.142 276 G CA -0.383 44.768 45.100 0.086 0.000 0.789 276 G HN 0.290 nan 8.290 nan 0.000 0.535 277 W N 2.398 123.696 121.300 -0.003 0.000 2.274 277 W HA 0.323 4.989 4.660 0.009 0.000 0.345 277 W C 0.556 177.027 176.519 -0.080 0.000 1.265 277 W CA 0.388 57.718 57.345 -0.024 0.000 1.293 277 W CB 0.454 29.908 29.460 -0.009 0.000 1.175 277 W HN 0.312 nan 8.180 nan 0.000 0.577 278 Q N 5.869 125.009 119.800 -1.099 0.000 2.479 278 Q HA 0.426 4.771 4.340 0.009 0.000 0.276 278 Q C -2.837 172.082 176.000 -1.801 0.000 0.989 278 Q CA -1.965 53.181 55.803 -1.095 0.000 0.864 278 Q CB 2.264 30.702 28.738 -0.499 0.000 1.444 278 Q HN 0.205 nan 8.270 nan 0.000 0.388 279 P HA 0.192 nan 4.420 nan 0.000 0.279 279 P C -0.904 176.232 177.300 -0.273 0.000 1.282 279 P CA -0.131 62.510 63.100 -0.766 0.000 0.788 279 P CB 0.673 32.039 31.700 -0.557 0.000 1.139 280 D N 0.263 120.708 120.400 0.075 0.000 2.168 280 D HA 0.223 4.868 4.640 0.009 0.000 0.246 280 D C -0.223 176.131 176.300 0.090 0.000 1.050 280 D CA -0.088 53.946 54.000 0.056 0.000 0.857 280 D CB 1.254 42.098 40.800 0.073 0.000 1.169 280 D HN 0.326 nan 8.370 nan 0.000 0.453 281 E N 0.856 121.071 120.200 0.025 0.000 2.167 281 E HA 0.535 4.890 4.350 0.009 0.000 0.247 281 E C -0.671 175.936 176.600 0.012 0.000 0.961 281 E CA -0.494 55.923 56.400 0.029 0.000 0.797 281 E CB 1.245 30.950 29.700 0.008 0.000 1.182 281 E HN 0.432 nan 8.360 nan 0.000 0.437 282 A N 0.000 122.826 122.820 0.011 0.000 2.254 282 A HA 0.000 4.325 4.320 0.009 0.000 0.244 282 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 282 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486