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 3cvt_1_D 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 0.000 176.231 176.300 -0.115 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.507 32.600 -0.155 0.000 1.302 2 Y N 1.234 121.572 120.300 0.063 0.000 2.295 2 Y HA 0.772 5.323 4.550 0.001 0.000 0.331 2 Y C 1.121 177.090 175.900 0.115 0.000 1.311 2 Y CA 0.314 58.457 58.100 0.072 0.000 1.430 2 Y CB 1.099 39.593 38.460 0.056 0.000 1.339 2 Y HN 0.456 nan 8.280 nan 0.000 0.552 3 T N 2.133 116.856 114.554 0.282 0.000 2.993 3 T HA 0.675 5.026 4.350 0.001 0.000 0.312 3 T C -1.671 173.077 174.700 0.080 0.000 1.115 3 T CA -0.682 61.507 62.100 0.149 0.000 1.027 3 T CB 0.310 69.264 68.868 0.143 0.000 1.116 3 T HN 0.526 nan 8.240 nan 0.000 0.464 4 L N 3.830 125.074 121.223 0.035 0.000 2.354 4 L HA 0.618 4.958 4.340 0.001 0.000 0.264 4 L C 0.277 177.170 176.870 0.039 0.000 1.008 4 L CA -1.176 53.699 54.840 0.058 0.000 0.819 4 L CB 2.331 44.457 42.059 0.112 0.000 1.339 4 L HN 0.664 nan 8.230 nan 0.000 0.420 5 N N 0.361 119.091 118.700 0.050 0.000 2.495 5 N HA 0.598 5.339 4.740 0.001 0.000 0.280 5 N C -1.545 174.077 175.510 0.187 0.000 1.168 5 N CA -0.511 52.547 53.050 0.014 0.000 0.978 5 N CB 1.460 39.941 38.487 -0.011 0.000 1.191 5 N HN 0.507 nan 8.380 nan 0.000 0.497 6 W N 0.093 121.446 121.300 0.088 0.000 3.167 6 W HA 0.378 5.039 4.660 0.001 0.000 0.324 6 W C -1.804 174.760 176.519 0.076 0.000 1.230 6 W CA -0.855 56.560 57.345 0.118 0.000 1.184 6 W CB 0.357 29.941 29.460 0.206 0.000 1.414 6 W HN 0.329 nan 8.180 nan 0.000 0.551 7 Q N 2.530 122.577 119.800 0.412 0.000 2.241 7 Q HA 0.512 4.852 4.340 0.001 0.000 0.254 7 Q C -2.316 173.868 176.000 0.307 0.000 0.917 7 Q CA -1.803 54.117 55.803 0.195 0.000 0.919 7 Q CB 1.791 30.579 28.738 0.083 0.000 1.237 7 Q HN 0.119 nan 8.270 nan 0.000 0.434 8 P HA 0.212 nan 4.420 nan 0.000 0.279 8 P C -2.393 174.906 177.300 -0.003 0.000 1.252 8 P CA -1.277 61.854 63.100 0.053 0.000 0.811 8 P CB 0.251 31.789 31.700 -0.270 0.000 1.035 9 P HA 0.253 nan 4.420 nan 0.000 0.278 9 P C -1.664 175.651 177.300 0.025 0.000 1.266 9 P CA -0.133 62.993 63.100 0.044 0.000 0.807 9 P CB 0.666 32.366 31.700 -0.001 0.000 1.094 10 Y N 0.004 120.244 120.300 -0.099 0.000 2.330 10 Y HA 0.209 4.760 4.550 0.001 0.000 0.324 10 Y C -0.834 174.836 175.900 -0.384 0.000 1.093 10 Y CA -1.117 56.727 58.100 -0.427 0.000 1.103 10 Y CB 1.164 39.068 38.460 -0.926 0.000 1.183 10 Y HN 0.256 nan 8.280 nan 0.000 0.433 11 D N 5.211 125.494 120.400 -0.194 0.000 2.483 11 D HA 0.024 4.664 4.640 0.001 0.000 0.220 11 D C 0.326 176.665 176.300 0.064 0.000 1.173 11 D CA 0.086 54.078 54.000 -0.013 0.000 0.964 11 D CB 0.165 40.928 40.800 -0.061 0.000 1.046 11 D HN 0.750 nan 8.370 nan 0.000 0.517 12 W N 1.669 123.105 121.300 0.227 0.000 2.381 12 W HA -0.161 4.499 4.660 0.001 0.000 0.301 12 W C 2.737 179.324 176.519 0.113 0.000 1.205 12 W CA 0.663 58.075 57.345 0.112 0.000 1.285 12 W CB -0.378 29.014 29.460 -0.115 0.000 1.133 12 W HN 0.311 nan 8.180 nan 0.000 0.521 13 S N -0.429 115.455 115.700 0.306 0.000 2.365 13 S HA -0.302 4.168 4.470 0.001 0.000 0.225 13 S C 1.585 176.289 174.600 0.173 0.000 1.039 13 S CA 1.867 60.195 58.200 0.213 0.000 1.033 13 S CB -0.766 62.546 63.200 0.187 0.000 0.887 13 S HN 0.430 nan 8.310 nan 0.000 0.447 14 W N 1.275 122.589 121.300 0.022 0.000 2.355 14 W HA -0.119 4.541 4.660 0.000 0.000 0.309 14 W C 2.289 178.784 176.519 -0.039 0.000 1.206 14 W CA 1.973 59.294 57.345 -0.040 0.000 1.284 14 W CB -0.636 28.742 29.460 -0.136 0.000 1.145 14 W HN 0.406 nan 8.180 nan 0.000 0.502 15 M N 0.621 120.253 119.600 0.054 0.000 2.065 15 M HA -0.201 4.280 4.480 0.001 0.000 0.259 15 M C 2.057 178.329 176.300 -0.046 0.000 1.071 15 M CA 2.126 57.368 55.300 -0.096 0.000 1.109 15 M CB -1.211 31.449 32.600 0.100 0.000 1.313 15 M HN 0.136 nan 8.290 nan 0.000 0.408 16 L N -0.467 120.830 121.223 0.125 0.000 2.081 16 L HA -0.155 4.185 4.340 0.001 0.000 0.212 16 L C 2.482 179.377 176.870 0.041 0.000 1.080 16 L CA 1.290 56.226 54.840 0.161 0.000 0.754 16 L CB -1.611 40.565 42.059 0.194 0.000 0.893 16 L HN 0.620 nan 8.230 nan 0.000 0.433 17 G N -0.401 108.362 108.800 -0.062 0.000 2.418 17 G HA2 -0.324 3.637 3.960 0.001 0.000 0.217 17 G HA3 -0.324 3.637 3.960 0.001 0.000 0.217 17 G C 1.465 176.257 174.900 -0.179 0.000 1.158 17 G CA 0.566 45.596 45.100 -0.116 0.000 0.771 17 G HN 0.312 nan 8.290 nan 0.000 0.545 18 F N 1.245 120.879 119.950 -0.528 0.000 2.134 18 F HA 0.033 4.560 4.527 0.001 0.000 0.299 18 F C 2.389 178.044 175.800 -0.242 0.000 1.097 18 F CA 1.227 58.916 58.000 -0.518 0.000 1.264 18 F CB -0.129 38.307 39.000 -0.940 0.000 1.001 18 F HN 0.046 nan 8.300 nan 0.000 0.479 19 L N -0.354 120.927 121.223 0.096 0.000 2.109 19 L HA -0.090 4.250 4.340 0.001 0.000 0.207 19 L C 2.806 179.709 176.870 0.055 0.000 1.086 19 L CA 0.858 55.771 54.840 0.121 0.000 0.760 19 L CB -1.279 40.901 42.059 0.201 0.000 0.910 19 L HN 0.215 nan 8.230 nan 0.000 0.437 20 A N 0.647 123.485 122.820 0.030 0.000 1.873 20 A HA -0.267 4.053 4.320 0.001 0.000 0.218 20 A C 2.555 180.109 177.584 -0.051 0.000 1.193 20 A CA 2.115 54.154 52.037 0.002 0.000 0.629 20 A CB -0.892 18.101 19.000 -0.011 0.000 0.826 20 A HN 0.394 nan 8.150 nan 0.000 0.447 21 A N -0.569 122.182 122.820 -0.115 0.000 1.978 21 A HA -0.163 4.157 4.320 0.001 0.000 0.220 21 A C 2.136 179.635 177.584 -0.141 0.000 1.170 21 A CA 1.623 53.575 52.037 -0.141 0.000 0.636 21 A CB -0.371 18.507 19.000 -0.204 0.000 0.810 21 A HN 0.588 nan 8.150 nan 0.000 0.448 22 R N -0.573 119.831 120.500 -0.159 0.000 2.362 22 R HA 0.365 4.705 4.340 0.001 0.000 0.227 22 R C 0.578 176.868 176.300 -0.017 0.000 0.905 22 R CA 0.283 56.317 56.100 -0.110 0.000 1.067 22 R CB -0.014 30.184 30.300 -0.170 0.000 1.078 22 R HN 0.391 nan 8.270 nan 0.000 0.516 23 A N 1.519 124.341 122.820 0.004 0.000 2.566 23 A HA 0.120 4.440 4.320 0.001 0.000 0.245 23 A C 0.320 177.927 177.584 0.040 0.000 1.056 23 A CA 0.103 52.165 52.037 0.041 0.000 0.757 23 A CB 0.245 19.259 19.000 0.023 0.000 0.979 23 A HN 0.041 nan 8.150 nan 0.000 0.508 24 V N 4.078 124.037 119.914 0.074 0.000 2.348 24 V HA 0.195 4.316 4.120 0.001 0.000 0.270 24 V C 1.033 177.171 176.094 0.074 0.000 1.037 24 V CA -0.212 62.140 62.300 0.085 0.000 0.872 24 V CB 0.890 32.804 31.823 0.151 0.000 1.002 24 V HN 1.026 nan 8.190 nan 0.000 0.464 25 S N 4.349 120.074 115.700 0.042 0.000 2.702 25 S HA 0.017 4.487 4.470 0.001 0.000 0.314 25 S C 1.335 175.956 174.600 0.036 0.000 1.244 25 S CA 1.085 59.299 58.200 0.024 0.000 1.058 25 S CB -0.098 63.106 63.200 0.007 0.000 0.783 25 S HN 1.190 nan 8.310 nan 0.000 0.503 26 S N 1.695 117.406 115.700 0.017 0.000 1.831 26 S HA -0.197 4.274 4.470 0.001 0.000 0.238 26 S C 1.124 175.819 174.600 0.157 0.000 0.971 26 S CA 1.250 59.462 58.200 0.021 0.000 1.450 26 S CB -1.621 61.596 63.200 0.027 0.000 1.824 26 S HN 0.676 nan 8.310 nan 0.000 0.543 27 V N 1.456 121.471 119.914 0.169 0.000 2.331 27 V HA 0.079 4.200 4.120 0.001 0.000 0.242 27 V C 0.817 177.037 176.094 0.211 0.000 1.034 27 V CA 1.735 64.169 62.300 0.223 0.000 1.027 27 V CB -0.262 31.696 31.823 0.226 0.000 0.667 27 V HN 0.593 nan 8.190 nan 0.000 0.457 28 E N -0.810 119.467 120.200 0.128 0.000 2.256 28 E HA 0.580 4.930 4.350 0.001 0.000 0.267 28 E C -1.100 175.488 176.600 -0.020 0.000 0.892 28 E CA -0.441 55.951 56.400 -0.013 0.000 0.775 28 E CB 2.022 31.688 29.700 -0.057 0.000 1.207 28 E HN 0.027 nan 8.360 nan 0.000 0.420 29 T N 1.427 115.909 114.554 -0.120 0.000 2.892 29 T HA 0.337 4.687 4.350 0.001 0.000 0.311 29 T C -0.934 173.606 174.700 -0.267 0.000 1.033 29 T CA -0.542 61.503 62.100 -0.091 0.000 0.991 29 T CB 0.753 69.665 68.868 0.073 0.000 0.981 29 T HN 0.168 nan 8.240 nan 0.000 0.457 30 V N 2.984 122.782 119.914 -0.192 0.000 2.417 30 V HA 0.919 5.039 4.120 0.001 0.000 0.291 30 V C 0.209 176.185 176.094 -0.197 0.000 1.024 30 V CA -0.578 61.625 62.300 -0.161 0.000 0.861 30 V CB 1.224 33.072 31.823 0.042 0.000 0.985 30 V HN 1.031 nan 8.190 nan 0.000 0.436 31 A N 2.886 125.517 122.820 -0.315 0.000 2.475 31 A HA 0.692 5.012 4.320 0.001 0.000 0.281 31 A C 0.341 177.860 177.584 -0.108 0.000 1.263 31 A CA -0.416 51.474 52.037 -0.245 0.000 0.776 31 A CB 1.012 19.773 19.000 -0.399 0.000 1.347 31 A HN 0.704 nan 8.150 nan 0.000 0.443 32 D N 0.288 120.675 120.400 -0.023 0.000 2.144 32 D HA -0.078 4.563 4.640 0.001 0.000 0.200 32 D C 1.656 177.992 176.300 0.060 0.000 0.978 32 D CA 2.102 56.125 54.000 0.038 0.000 0.833 32 D CB -0.018 40.814 40.800 0.053 0.000 0.961 32 D HN 0.448 nan 8.370 nan 0.000 0.470 33 S N -1.410 114.348 115.700 0.097 0.000 2.539 33 S HA 0.230 4.700 4.470 0.001 0.000 0.221 33 S C -0.082 174.638 174.600 0.201 0.000 0.987 33 S CA -0.701 57.574 58.200 0.125 0.000 0.929 33 S CB -0.364 62.922 63.200 0.142 0.000 0.832 33 S HN 0.463 nan 8.310 nan 0.000 0.492 34 Y N -1.892 118.420 120.300 0.020 0.000 2.662 34 Y HA 0.711 5.261 4.550 0.001 0.000 0.334 34 Y C -1.716 174.276 175.900 0.153 0.000 1.185 34 Y CA -2.326 55.799 58.100 0.041 0.000 1.074 34 Y CB 0.336 38.812 38.460 0.027 0.000 1.330 34 Y HN 0.033 nan 8.280 nan 0.000 0.458 35 Y N 1.900 122.265 120.300 0.109 0.000 2.485 35 Y HA 0.924 5.475 4.550 0.001 0.000 0.345 35 Y C -1.163 174.877 175.900 0.234 0.000 0.998 35 Y CA -0.642 57.528 58.100 0.117 0.000 1.059 35 Y CB 2.041 40.694 38.460 0.323 0.000 1.234 35 Y HN 1.144 nan 8.280 nan 0.000 0.461 36 A N 5.703 128.289 122.820 -0.389 0.000 2.566 36 A HA 0.852 5.172 4.320 0.001 0.000 0.297 36 A C -1.571 175.775 177.584 -0.396 0.000 1.059 36 A CA -0.884 51.054 52.037 -0.165 0.000 0.691 36 A CB 1.619 20.681 19.000 0.103 0.000 1.282 36 A HN 0.956 nan 8.150 nan 0.000 0.401 37 R N -0.230 120.090 120.500 -0.300 0.000 2.733 37 R HA 0.758 5.099 4.340 0.001 0.000 0.272 37 R C -0.477 175.634 176.300 -0.315 0.000 1.029 37 R CA -0.117 55.837 56.100 -0.243 0.000 0.888 37 R CB 1.012 31.286 30.300 -0.043 0.000 1.251 37 R HN 1.129 nan 8.270 nan 0.000 0.464 38 S N 0.863 116.463 115.700 -0.167 0.000 2.580 38 S HA 0.529 4.999 4.470 0.001 0.000 0.274 38 S C -0.306 174.293 174.600 -0.002 0.000 1.329 38 S CA -0.657 57.480 58.200 -0.105 0.000 1.036 38 S CB 1.014 64.262 63.200 0.080 0.000 0.919 38 S HN 0.482 nan 8.310 nan 0.000 0.515 39 L N 2.018 123.246 121.223 0.009 0.000 2.476 39 L HA 0.749 5.090 4.340 0.001 0.000 0.269 39 L C -0.516 176.407 176.870 0.090 0.000 0.965 39 L CA -0.353 54.521 54.840 0.057 0.000 0.845 39 L CB 1.518 43.599 42.059 0.037 0.000 1.259 39 L HN 1.071 nan 8.230 nan 0.000 0.403 40 A N 4.259 127.149 122.820 0.117 0.000 2.337 40 A HA 0.890 5.210 4.320 0.001 0.000 0.329 40 A C -1.348 176.314 177.584 0.131 0.000 1.146 40 A CA -0.518 51.599 52.037 0.132 0.000 0.800 40 A CB 1.625 20.711 19.000 0.144 0.000 1.220 40 A HN 0.525 nan 8.150 nan 0.000 0.472 41 V N 2.725 122.730 119.914 0.152 0.000 2.498 41 V HA 0.589 4.709 4.120 0.001 0.000 0.283 41 V C 0.925 177.135 176.094 0.192 0.000 1.015 41 V CA 0.353 62.745 62.300 0.154 0.000 0.867 41 V CB 0.138 32.046 31.823 0.141 0.000 1.025 41 V HN 2.173 nan 8.190 nan 0.000 0.441 42 G N 4.358 113.240 108.800 0.136 0.000 2.687 42 G HA2 -0.252 3.708 3.960 0.001 0.000 0.303 42 G HA3 -0.252 3.708 3.960 0.001 0.000 0.303 42 G C 0.430 175.366 174.900 0.060 0.000 1.209 42 G CA 0.789 45.953 45.100 0.108 0.000 0.968 42 G HN 0.632 nan 8.290 nan 0.000 0.549 43 E N -0.168 120.024 120.200 -0.014 0.000 2.714 43 E HA 0.262 4.612 4.350 0.001 0.000 0.219 43 E C -0.699 175.787 176.600 -0.191 0.000 0.979 43 E CA -0.195 56.142 56.400 -0.106 0.000 1.092 43 E CB 0.841 30.445 29.700 -0.161 0.000 1.049 43 E HN 0.434 nan 8.360 nan 0.000 0.487 44 Y N 1.229 121.562 120.300 0.055 0.000 2.316 44 Y HA 0.337 4.888 4.550 0.000 0.000 0.331 44 Y C 0.574 176.513 175.900 0.064 0.000 1.083 44 Y CA -0.023 58.112 58.100 0.058 0.000 1.206 44 Y CB 0.814 39.305 38.460 0.052 0.000 1.195 44 Y HN -0.220 nan 8.280 nan 0.000 0.497 45 R N 1.371 121.992 120.500 0.200 0.000 2.771 45 R HA 0.840 5.181 4.340 0.001 0.000 0.274 45 R C -0.416 175.974 176.300 0.149 0.000 0.987 45 R CA -0.980 55.211 56.100 0.152 0.000 0.908 45 R CB 2.464 32.838 30.300 0.123 0.000 1.213 45 R HN 0.857 nan 8.270 nan 0.000 0.468 46 G N 0.060 108.920 108.800 0.099 0.000 2.428 46 G HA2 0.401 4.362 3.960 0.001 0.000 0.305 46 G HA3 0.401 4.362 3.960 0.001 0.000 0.305 46 G C -1.916 172.915 174.900 -0.116 0.000 1.260 46 G CA -0.454 44.677 45.100 0.052 0.000 0.853 46 G HN 0.323 nan 8.290 nan 0.000 0.480 47 V N 0.179 119.911 119.914 -0.304 0.000 2.588 47 V HA 0.624 4.745 4.120 0.001 0.000 0.304 47 V C -0.228 175.674 176.094 -0.319 0.000 1.042 47 V CA -0.611 61.383 62.300 -0.508 0.000 0.877 47 V CB 1.580 32.791 31.823 -1.019 0.000 0.996 47 V HN 0.666 nan 8.190 nan 0.000 0.425 48 V N 3.674 123.459 119.914 -0.215 0.000 2.532 48 V HA 0.607 4.727 4.120 0.001 0.000 0.295 48 V C 0.174 176.256 176.094 -0.020 0.000 1.041 48 V CA -0.273 61.995 62.300 -0.052 0.000 0.926 48 V CB 2.005 33.859 31.823 0.052 0.000 0.992 48 V HN 0.928 nan 8.190 nan 0.000 0.457 49 T N 3.681 118.269 114.554 0.057 0.000 2.890 49 T HA 0.668 5.019 4.350 0.001 0.000 0.295 49 T C -0.294 174.515 174.700 0.181 0.000 0.993 49 T CA -0.276 61.898 62.100 0.123 0.000 0.979 49 T CB 1.452 70.344 68.868 0.039 0.000 0.967 49 T HN 0.933 nan 8.240 nan 0.000 0.441 50 A N 4.043 127.027 122.820 0.273 0.000 2.288 50 A HA 0.848 5.168 4.320 0.001 0.000 0.320 50 A C -0.467 177.170 177.584 0.088 0.000 1.217 50 A CA -0.653 51.491 52.037 0.179 0.000 0.840 50 A CB 0.293 19.431 19.000 0.230 0.000 1.179 50 A HN 0.880 nan 8.150 nan 0.000 0.504 51 I N 4.971 125.538 120.570 -0.005 0.000 2.448 51 I HA 0.299 4.470 4.170 0.001 0.000 0.281 51 I C -2.323 173.668 176.117 -0.209 0.000 1.027 51 I CA -2.106 59.166 61.300 -0.048 0.000 1.111 51 I CB 2.499 40.520 38.000 0.036 0.000 1.236 51 I HN 0.475 nan 8.210 nan 0.000 0.452 52 P HA 0.101 nan 4.420 nan 0.000 0.275 52 P C -1.029 176.104 177.300 -0.279 0.000 1.227 52 P CA -0.062 62.609 63.100 -0.715 0.000 0.781 52 P CB 1.354 31.964 31.700 -1.817 0.000 0.906 53 D N 2.537 122.874 120.400 -0.106 0.000 2.432 53 D HA 0.169 4.809 4.640 0.001 0.000 0.265 53 D C 1.351 177.666 176.300 0.024 0.000 1.160 53 D CA -0.441 53.538 54.000 -0.036 0.000 0.911 53 D CB -0.002 40.767 40.800 -0.051 0.000 1.052 53 D HN -0.010 nan 8.370 nan 0.000 0.508 54 I N 1.898 122.557 120.570 0.149 0.000 2.264 54 I HA -0.233 3.937 4.170 0.001 0.000 0.248 54 I C 2.297 178.514 176.117 0.166 0.000 1.111 54 I CA 1.028 62.515 61.300 0.311 0.000 1.382 54 I CB -1.415 36.749 38.000 0.274 0.000 1.060 54 I HN 0.431 nan 8.210 nan 0.000 0.418 55 A N 0.745 123.588 122.820 0.039 0.000 1.859 55 A HA -0.233 4.087 4.320 0.001 0.000 0.217 55 A C 2.310 179.769 177.584 -0.207 0.000 1.198 55 A CA 1.879 53.887 52.037 -0.049 0.000 0.629 55 A CB -0.572 18.406 19.000 -0.037 0.000 0.830 55 A HN 0.288 nan 8.150 nan 0.000 0.446 56 R N -0.914 119.458 120.500 -0.214 0.000 2.391 56 R HA 0.194 4.534 4.340 0.001 0.000 0.249 56 R C -0.336 175.702 176.300 -0.437 0.000 0.957 56 R CA -0.027 55.885 56.100 -0.314 0.000 1.093 56 R CB -1.331 28.857 30.300 -0.187 0.000 1.156 56 R HN 0.788 nan 8.270 nan 0.000 0.526 57 H N -1.732 117.000 119.070 -0.564 0.000 2.636 57 H HA -0.218 4.338 4.556 0.001 0.000 0.312 57 H C -0.410 173.983 175.328 -1.559 0.000 1.106 57 H CA 0.896 56.221 56.048 -1.206 0.000 1.139 57 H CB -0.910 28.408 29.762 -0.741 0.000 1.423 57 H HN 0.162 nan 8.280 nan 0.000 0.407 58 T N 0.480 114.373 114.554 -1.102 0.000 2.916 58 T HA 0.551 4.901 4.350 0.001 0.000 0.292 58 T C -0.778 173.715 174.700 -0.344 0.000 1.055 58 T CA -0.801 60.915 62.100 -0.640 0.000 1.009 58 T CB 2.116 70.702 68.868 -0.471 0.000 1.118 58 T HN 0.172 nan 8.240 nan 0.000 0.497 59 L N 3.321 124.454 121.223 -0.149 0.000 2.349 59 L HA 0.496 4.837 4.340 0.001 0.000 0.278 59 L C -1.021 175.709 176.870 -0.233 0.000 0.996 59 L CA -0.428 54.344 54.840 -0.113 0.000 0.825 59 L CB 1.041 43.146 42.059 0.077 0.000 1.243 59 L HN 0.636 nan 8.230 nan 0.000 0.412 60 H N 6.441 125.501 119.070 -0.017 0.000 2.552 60 H HA 0.454 5.011 4.556 0.001 0.000 0.311 60 H C -0.568 174.783 175.328 0.040 0.000 1.071 60 H CA -0.434 55.620 56.048 0.011 0.000 1.307 60 H CB 1.326 31.073 29.762 -0.024 0.000 1.416 60 H HN 0.381 nan 8.280 nan 0.000 0.464 61 I N 3.072 123.768 120.570 0.210 0.000 2.378 61 I HA 0.155 4.325 4.170 0.001 0.000 0.291 61 I C 0.443 176.689 176.117 0.214 0.000 0.992 61 I CA -0.622 60.797 61.300 0.197 0.000 1.154 61 I CB 1.285 39.404 38.000 0.199 0.000 1.315 61 I HN 0.508 nan 8.210 nan 0.000 0.448 62 N N 6.231 125.021 118.700 0.149 0.000 2.284 62 N HA 0.664 5.404 4.740 0.001 0.000 0.300 62 N C -1.512 174.059 175.510 0.102 0.000 1.047 62 N CA -0.423 52.694 53.050 0.113 0.000 0.821 62 N CB 1.599 40.108 38.487 0.037 0.000 1.337 62 N HN 0.484 nan 8.380 nan 0.000 0.482 63 L N 1.716 123.018 121.223 0.131 0.000 2.334 63 L HA 0.544 4.885 4.340 0.001 0.000 0.273 63 L C 1.090 178.002 176.870 0.071 0.000 1.013 63 L CA -0.757 54.142 54.840 0.097 0.000 0.816 63 L CB 1.780 43.934 42.059 0.159 0.000 1.278 63 L HN 0.729 nan 8.230 nan 0.000 0.431 64 S N 1.648 117.372 115.700 0.040 0.000 2.278 64 S HA 0.224 4.694 4.470 0.001 0.000 0.218 64 S C 1.000 175.685 174.600 0.142 0.000 1.345 64 S CA 0.261 58.529 58.200 0.113 0.000 1.006 64 S CB 0.054 63.341 63.200 0.144 0.000 0.811 64 S HN 0.693 nan 8.310 nan 0.000 0.459 65 A N -0.161 122.769 122.820 0.183 0.000 2.013 65 A HA 0.512 4.833 4.320 0.001 0.000 0.204 65 A C 2.003 179.679 177.584 0.153 0.000 1.262 65 A CA 0.551 52.675 52.037 0.145 0.000 0.800 65 A CB -1.165 17.915 19.000 0.133 0.000 0.909 65 A HN 0.924 nan 8.150 nan 0.000 0.472 66 G N -0.552 108.358 108.800 0.184 0.000 2.882 66 G HA2 0.208 4.168 3.960 0.001 0.000 0.206 66 G HA3 0.208 4.168 3.960 0.001 0.000 0.206 66 G C 0.993 176.032 174.900 0.232 0.000 1.155 66 G CA 0.651 45.880 45.100 0.215 0.000 0.800 66 G HN 0.393 nan 8.290 nan 0.000 0.524 67 L N -1.275 120.037 121.223 0.147 0.000 2.840 67 L HA 0.232 4.573 4.340 0.001 0.000 0.249 67 L C 2.098 178.978 176.870 0.017 0.000 1.119 67 L CA -0.104 54.789 54.840 0.089 0.000 0.930 67 L CB 0.166 42.271 42.059 0.078 0.000 1.295 67 L HN -0.020 nan 8.230 nan 0.000 0.534 68 E N 1.125 121.357 120.200 0.053 0.000 2.130 68 E HA -0.205 4.146 4.350 0.001 0.000 0.196 68 E C -0.511 176.062 176.600 -0.046 0.000 0.998 68 E CA 1.512 57.945 56.400 0.054 0.000 0.806 68 E CB -1.117 28.634 29.700 0.086 0.000 0.738 68 E HN 0.403 nan 8.360 nan 0.000 0.459 69 P HA -0.112 nan 4.420 nan 0.000 0.218 69 P C 1.039 178.133 177.300 -0.344 0.000 1.148 69 P CA 1.173 64.084 63.100 -0.316 0.000 0.822 69 P CB 0.085 31.387 31.700 -0.663 0.000 0.784 70 V N -5.248 114.456 119.914 -0.350 0.000 2.887 70 V HA 0.600 4.720 4.120 0.001 0.000 0.370 70 V C 1.510 177.525 176.094 -0.131 0.000 1.322 70 V CA -0.033 62.132 62.300 -0.225 0.000 1.267 70 V CB -0.645 31.056 31.823 -0.204 0.000 1.344 70 V HN -0.054 nan 8.190 nan 0.000 0.573 71 A N 1.765 124.510 122.820 -0.124 0.000 1.884 71 A HA -0.129 4.191 4.320 0.001 0.000 0.219 71 A C 2.498 179.943 177.584 -0.232 0.000 1.197 71 A CA 2.839 54.773 52.037 -0.173 0.000 0.637 71 A CB -0.952 17.916 19.000 -0.219 0.000 0.827 71 A HN 1.248 nan 8.150 nan 0.000 0.450 72 A N -0.740 121.959 122.820 -0.201 0.000 1.892 72 A HA -0.264 4.057 4.320 0.001 0.000 0.218 72 A C 2.043 179.568 177.584 -0.098 0.000 1.188 72 A CA 2.144 54.086 52.037 -0.158 0.000 0.631 72 A CB -0.631 18.308 19.000 -0.103 0.000 0.822 72 A HN 0.702 nan 8.150 nan 0.000 0.447 73 E N -1.084 119.074 120.200 -0.069 0.000 2.150 73 E HA -0.153 4.198 4.350 0.001 0.000 0.193 73 E C 1.925 178.511 176.600 -0.024 0.000 0.985 73 E CA 1.133 57.514 56.400 -0.033 0.000 0.814 73 E CB -0.248 29.444 29.700 -0.013 0.000 0.752 73 E HN 0.659 nan 8.360 nan 0.000 0.466 74 C N 0.242 119.519 119.300 -0.038 0.000 2.432 74 C HA -0.084 4.376 4.460 0.001 0.000 0.277 74 C C 2.506 177.490 174.990 -0.011 0.000 1.249 74 C CA 0.420 59.430 59.018 -0.013 0.000 1.725 74 C CB -0.901 26.831 27.740 -0.014 0.000 2.028 74 C HN 0.480 nan 8.230 nan 0.000 0.477 75 L N 1.008 122.196 121.223 -0.059 0.000 2.046 75 L HA -0.172 4.168 4.340 0.001 0.000 0.208 75 L C 2.875 179.749 176.870 0.007 0.000 1.077 75 L CA 1.643 56.460 54.840 -0.038 0.000 0.747 75 L CB -0.767 41.220 42.059 -0.120 0.000 0.896 75 L HN 0.350 nan 8.230 nan 0.000 0.432 76 A N -0.035 122.780 122.820 -0.009 0.000 1.933 76 A HA -0.217 4.104 4.320 0.001 0.000 0.218 76 A C 2.325 179.918 177.584 0.015 0.000 1.175 76 A CA 1.616 53.657 52.037 0.007 0.000 0.628 76 A CB -0.319 18.680 19.000 -0.002 0.000 0.814 76 A HN 0.316 nan 8.150 nan 0.000 0.444 77 K N -1.057 119.350 120.400 0.011 0.000 2.057 77 K HA -0.077 4.244 4.320 0.001 0.000 0.207 77 K C 2.010 178.607 176.600 -0.004 0.000 1.049 77 K CA 1.464 57.752 56.287 0.001 0.000 0.931 77 K CB -0.227 32.278 32.500 0.009 0.000 0.714 77 K HN 0.367 nan 8.250 nan 0.000 0.440 78 M N 0.630 120.260 119.600 0.050 0.000 2.254 78 M HA -0.091 4.389 4.480 0.001 0.000 0.265 78 M C 2.364 178.760 176.300 0.159 0.000 1.066 78 M CA 1.495 56.864 55.300 0.114 0.000 1.123 78 M CB -0.960 31.788 32.600 0.247 0.000 1.388 78 M HN 0.122 nan 8.290 nan 0.000 0.425 79 S N -0.130 115.649 115.700 0.133 0.000 2.447 79 S HA -0.057 4.413 4.470 0.001 0.000 0.233 79 S C 2.025 176.675 174.600 0.084 0.000 1.006 79 S CA 0.644 58.934 58.200 0.150 0.000 0.957 79 S CB -0.302 62.967 63.200 0.115 0.000 0.773 79 S HN 0.458 nan 8.310 nan 0.000 0.507 80 R N -0.067 120.440 120.500 0.012 0.000 2.100 80 R HA 0.236 4.577 4.340 0.001 0.000 0.220 80 R C 2.310 178.538 176.300 -0.121 0.000 1.091 80 R CA 0.916 56.992 56.100 -0.040 0.000 0.986 80 R CB -0.493 29.778 30.300 -0.049 0.000 0.888 80 R HN 0.417 nan 8.270 nan 0.000 0.444 81 L N -0.018 121.077 121.223 -0.212 0.000 2.046 81 L HA -0.073 4.267 4.340 0.001 0.000 0.208 81 L C 1.102 177.664 176.870 -0.512 0.000 1.077 81 L CA 1.824 56.396 54.840 -0.447 0.000 0.747 81 L CB -0.159 41.477 42.059 -0.706 0.000 0.896 81 L HN -0.006 nan 8.230 nan 0.000 0.432 82 F N -0.101 119.823 119.950 -0.044 0.000 2.660 82 F HA 0.210 4.737 4.527 0.001 0.000 0.302 82 F C 0.896 176.706 175.800 0.017 0.000 1.103 82 F CA -0.246 57.752 58.000 -0.004 0.000 1.340 82 F CB -0.770 38.289 39.000 0.100 0.000 1.048 82 F HN 0.110 nan 8.300 nan 0.000 0.551 83 D N 0.753 121.206 120.400 0.088 0.000 2.701 83 D HA -0.232 4.409 4.640 0.001 0.000 0.235 83 D C 1.197 177.568 176.300 0.118 0.000 1.155 83 D CA 0.391 54.420 54.000 0.049 0.000 0.649 83 D CB -1.037 39.738 40.800 -0.042 0.000 1.050 83 D HN 0.331 nan 8.370 nan 0.000 0.425 84 L N -0.399 120.944 121.223 0.200 0.000 2.261 84 L HA -0.245 4.095 4.340 0.001 0.000 0.216 84 L C 2.599 179.575 176.870 0.176 0.000 1.114 84 L CA 1.703 56.694 54.840 0.252 0.000 0.777 84 L CB -0.433 41.788 42.059 0.270 0.000 0.910 84 L HN 0.326 nan 8.230 nan 0.000 0.440 85 Q N -0.290 119.576 119.800 0.111 0.000 2.297 85 Q HA -0.096 4.244 4.340 0.001 0.000 0.204 85 Q C 1.268 177.289 176.000 0.036 0.000 0.962 85 Q CA 0.573 56.421 55.803 0.076 0.000 0.879 85 Q CB -1.182 27.595 28.738 0.065 0.000 0.947 85 Q HN 0.371 nan 8.270 nan 0.000 0.462 86 C N 2.718 122.021 119.300 0.004 0.000 2.523 86 C HA 0.093 4.553 4.460 0.001 0.000 0.406 86 C C 0.176 175.085 174.990 -0.135 0.000 1.449 86 C CA -0.193 58.759 59.018 -0.110 0.000 1.588 86 C CB -1.116 26.510 27.740 -0.190 0.000 2.514 86 C HN 0.588 nan 8.230 nan 0.000 0.606 87 N N 7.489 126.063 118.700 -0.212 0.000 2.678 87 N HA 0.281 5.022 4.740 0.001 0.000 0.231 87 N C -1.211 174.117 175.510 -0.304 0.000 1.038 87 N CA -1.931 51.007 53.050 -0.185 0.000 0.932 87 N CB 1.341 39.741 38.487 -0.145 0.000 1.176 87 N HN 0.532 nan 8.380 nan 0.000 0.511 88 P HA -0.204 nan 4.420 nan 0.000 0.218 88 P C 1.137 178.270 177.300 -0.279 0.000 1.149 88 P CA 1.065 63.961 63.100 -0.341 0.000 0.817 88 P CB 0.367 31.901 31.700 -0.276 0.000 0.785 89 Q N 0.111 119.797 119.800 -0.190 0.000 2.234 89 Q HA -0.141 4.200 4.340 0.001 0.000 0.206 89 Q C 2.052 177.959 176.000 -0.156 0.000 0.980 89 Q CA 1.284 57.002 55.803 -0.141 0.000 0.869 89 Q CB -0.506 28.178 28.738 -0.089 0.000 0.912 89 Q HN 0.245 nan 8.270 nan 0.000 0.436 90 I N -0.038 120.408 120.570 -0.206 0.000 2.400 90 I HA -0.172 3.999 4.170 0.001 0.000 0.248 90 I C 2.173 178.098 176.117 -0.320 0.000 1.109 90 I CA 0.385 61.569 61.300 -0.193 0.000 1.425 90 I CB 0.093 37.994 38.000 -0.164 0.000 1.094 90 I HN 0.063 nan 8.210 nan 0.000 0.425 91 V N 1.271 120.822 119.914 -0.606 0.000 2.358 91 V HA -0.227 3.893 4.120 0.001 0.000 0.246 91 V C 2.059 177.913 176.094 -0.400 0.000 1.047 91 V CA 1.729 63.532 62.300 -0.827 0.000 1.035 91 V CB -0.785 30.345 31.823 -1.155 0.000 0.658 91 V HN 0.448 nan 8.190 nan 0.000 0.452 92 N N 1.038 119.544 118.700 -0.325 0.000 2.270 92 N HA -0.087 4.654 4.740 0.001 0.000 0.181 92 N C 1.903 177.344 175.510 -0.116 0.000 1.016 92 N CA 1.469 54.392 53.050 -0.212 0.000 0.870 92 N CB -0.512 37.856 38.487 -0.198 0.000 0.979 92 N HN 0.531 nan 8.380 nan 0.000 0.431 93 G N 0.174 108.913 108.800 -0.101 0.000 2.498 93 G HA2 -0.049 3.912 3.960 0.001 0.000 0.219 93 G HA3 -0.049 3.912 3.960 0.001 0.000 0.219 93 G C 1.450 176.361 174.900 0.018 0.000 1.119 93 G CA 1.013 46.091 45.100 -0.036 0.000 0.766 93 G HN 0.449 nan 8.290 nan 0.000 0.552 94 A N 0.002 122.847 122.820 0.041 0.000 1.944 94 A HA 0.409 4.729 4.320 0.001 0.000 0.207 94 A C 2.218 179.902 177.584 0.167 0.000 1.265 94 A CA 0.172 52.301 52.037 0.154 0.000 0.712 94 A CB -0.122 19.086 19.000 0.347 0.000 0.915 94 A HN 0.228 nan 8.150 nan 0.000 0.470 95 L N -0.488 120.798 121.223 0.104 0.000 2.201 95 L HA 0.082 4.423 4.340 0.001 0.000 0.212 95 L C 1.952 178.871 176.870 0.083 0.000 1.105 95 L CA 0.705 55.603 54.840 0.096 0.000 0.775 95 L CB -1.044 40.936 42.059 -0.131 0.000 0.913 95 L HN 0.665 nan 8.230 nan 0.000 0.440 96 G N -0.030 108.781 108.800 0.018 0.000 2.574 96 G HA2 -0.389 3.571 3.960 0.001 0.000 0.286 96 G HA3 -0.389 3.571 3.960 0.001 0.000 0.286 96 G C 0.959 175.857 174.900 -0.003 0.000 1.212 96 G CA 0.466 45.578 45.100 0.021 0.000 0.979 96 G HN 0.141 nan 8.290 nan 0.000 0.557 97 R N -0.423 120.104 120.500 0.045 0.000 2.162 97 R HA -0.185 4.155 4.340 0.001 0.000 0.245 97 R C 2.799 179.114 176.300 0.024 0.000 1.129 97 R CA 2.725 58.855 56.100 0.050 0.000 0.940 97 R CB -1.154 29.207 30.300 0.102 0.000 0.875 97 R HN 0.784 nan 8.270 nan 0.000 0.437 98 L N -0.094 121.163 121.223 0.056 0.000 2.103 98 L HA -0.171 4.169 4.340 0.001 0.000 0.215 98 L C 1.823 178.499 176.870 -0.325 0.000 1.080 98 L CA 2.497 57.312 54.840 -0.041 0.000 0.764 98 L CB -0.812 41.183 42.059 -0.105 0.000 0.890 98 L HN 0.382 nan 8.230 nan 0.000 0.435 99 G N -2.896 105.632 108.800 -0.454 0.000 3.393 99 G HA2 0.305 4.266 3.960 0.001 0.000 0.255 99 G HA3 0.305 4.266 3.960 0.001 0.000 0.255 99 G C 1.328 176.066 174.900 -0.272 0.000 1.097 99 G CA 0.354 45.019 45.100 -0.725 0.000 0.780 99 G HN 0.543 nan 8.290 nan 0.000 0.540 100 A N 0.885 123.619 122.820 -0.144 0.000 1.969 100 A HA 0.345 4.666 4.320 0.001 0.000 0.218 100 A C 2.614 180.176 177.584 -0.037 0.000 1.169 100 A CA 1.900 53.895 52.037 -0.071 0.000 0.635 100 A CB -0.293 18.686 19.000 -0.035 0.000 0.810 100 A HN 0.608 nan 8.150 nan 0.000 0.445 101 A N -0.418 122.393 122.820 -0.014 0.000 1.968 101 A HA 0.029 4.349 4.320 0.001 0.000 0.217 101 A C 1.502 179.089 177.584 0.005 0.000 1.169 101 A CA 0.742 52.788 52.037 0.014 0.000 0.638 101 A CB -0.044 18.983 19.000 0.047 0.000 0.812 101 A HN 0.454 nan 8.150 nan 0.000 0.446 102 R N -0.503 120.001 120.500 0.007 0.000 2.738 102 R HA 0.180 4.520 4.340 0.001 0.000 0.280 102 R C -2.343 173.915 176.300 -0.071 0.000 1.456 102 R CA -1.275 54.783 56.100 -0.069 0.000 1.612 102 R CB 0.607 30.790 30.300 -0.195 0.000 1.286 102 R HN 0.284 nan 8.270 nan 0.000 0.660 103 P HA -0.144 nan 4.420 nan 0.000 0.223 103 P C 0.959 178.134 177.300 -0.208 0.000 1.144 103 P CA 1.246 64.273 63.100 -0.123 0.000 0.783 103 P CB 0.297 31.936 31.700 -0.102 0.000 0.771 104 G N -0.134 108.522 108.800 -0.240 0.000 3.233 104 G HA2 0.078 4.038 3.960 0.001 0.000 0.227 104 G HA3 0.078 4.038 3.960 0.001 0.000 0.227 104 G C 0.514 175.083 174.900 -0.551 0.000 1.175 104 G CA -0.234 44.665 45.100 -0.336 0.000 0.781 104 G HN 0.176 nan 8.290 nan 0.000 0.542 105 L N 1.161 122.024 121.223 -0.601 0.000 2.485 105 L HA 0.355 4.696 4.340 0.001 0.000 0.275 105 L C -0.228 176.224 176.870 -0.697 0.000 1.207 105 L CA 0.677 54.989 54.840 -0.881 0.000 0.855 105 L CB 0.615 42.011 42.059 -1.105 0.000 1.114 105 L HN 0.098 nan 8.230 nan 0.000 0.485 106 R N 3.213 123.333 120.500 -0.634 0.000 2.855 106 R HA 0.462 4.802 4.340 0.001 0.000 0.266 106 R C -1.292 174.890 176.300 -0.196 0.000 1.034 106 R CA -1.055 54.808 56.100 -0.395 0.000 0.944 106 R CB 1.398 31.300 30.300 -0.664 0.000 1.219 106 R HN 0.459 nan 8.270 nan 0.000 0.474 107 L N 3.348 124.492 121.223 -0.131 0.000 2.255 107 L HA 0.449 4.790 4.340 0.001 0.000 0.289 107 L C -2.292 174.416 176.870 -0.270 0.000 1.046 107 L CA -1.827 52.856 54.840 -0.262 0.000 0.816 107 L CB 0.932 42.755 42.059 -0.393 0.000 1.197 107 L HN 0.296 nan 8.230 nan 0.000 0.427 108 P HA 0.180 nan 4.420 nan 0.000 0.264 108 P C 0.262 177.366 177.300 -0.327 0.000 1.236 108 P CA 0.106 62.960 63.100 -0.410 0.000 0.811 108 P CB 0.625 31.855 31.700 -0.783 0.000 0.840 109 G N 2.720 111.338 108.800 -0.305 0.000 2.803 109 G HA2 0.395 4.356 3.960 0.001 0.000 0.177 109 G HA3 0.395 4.356 3.960 0.001 0.000 0.177 109 G C -0.223 174.516 174.900 -0.269 0.000 1.629 109 G CA 0.154 45.088 45.100 -0.277 0.000 1.077 109 G HN 0.674 nan 8.290 nan 0.000 0.556 110 C N -3.968 115.182 119.300 -0.249 0.000 3.312 110 C HA 0.624 5.084 4.460 0.001 0.000 0.332 110 C C 0.758 175.640 174.990 -0.180 0.000 1.340 110 C CA -0.173 58.714 59.018 -0.218 0.000 1.265 110 C CB 1.143 28.748 27.740 -0.225 0.000 1.563 110 C HN 0.785 nan 8.230 nan 0.000 0.471 111 V N 0.550 120.379 119.914 -0.143 0.000 3.660 111 V HA 0.301 4.421 4.120 0.001 0.000 0.276 111 V C 0.032 176.098 176.094 -0.047 0.000 1.317 111 V CA 1.956 64.205 62.300 -0.085 0.000 1.097 111 V CB -0.556 31.238 31.823 -0.047 0.000 0.863 111 V HN 1.011 nan 8.190 nan 0.000 0.438 112 D N -1.971 118.390 120.400 -0.065 0.000 2.871 112 D HA 0.495 5.135 4.640 0.001 0.000 0.209 112 D C 0.626 176.927 176.300 0.001 0.000 1.292 112 D CA 0.329 54.328 54.000 -0.002 0.000 0.869 112 D CB 1.750 42.567 40.800 0.029 0.000 1.663 112 D HN 0.013 nan 8.370 nan 0.000 0.557 113 A N 3.058 125.928 122.820 0.083 0.000 1.972 113 A HA -0.085 4.236 4.320 0.001 0.000 0.219 113 A C 1.792 179.547 177.584 0.284 0.000 1.169 113 A CA 1.069 53.191 52.037 0.142 0.000 0.635 113 A CB -0.664 18.496 19.000 0.266 0.000 0.810 113 A HN 0.620 nan 8.150 nan 0.000 0.446 114 F N 0.875 120.896 119.950 0.119 0.000 2.075 114 F HA -0.132 4.396 4.527 0.001 0.000 0.297 114 F C 2.140 177.966 175.800 0.044 0.000 1.113 114 F CA 1.997 60.063 58.000 0.110 0.000 1.218 114 F CB -0.672 38.395 39.000 0.112 0.000 0.984 114 F HN 0.455 nan 8.300 nan 0.000 0.472 115 E N -0.251 119.753 120.200 -0.326 0.000 2.049 115 E HA -0.376 3.975 4.350 0.001 0.000 0.198 115 E C 2.275 178.568 176.600 -0.512 0.000 1.007 115 E CA 1.738 57.660 56.400 -0.798 0.000 0.809 115 E CB -0.397 28.709 29.700 -0.990 0.000 0.749 115 E HN 0.405 nan 8.360 nan 0.000 0.450 116 Q N 0.133 119.767 119.800 -0.276 0.000 2.152 116 Q HA -0.114 4.226 4.340 0.001 0.000 0.206 116 Q C 1.943 177.943 176.000 0.000 0.000 0.985 116 Q CA 2.024 57.737 55.803 -0.149 0.000 0.863 116 Q CB -0.926 27.695 28.738 -0.195 0.000 0.904 116 Q HN 0.411 nan 8.270 nan 0.000 0.422 117 G N -0.842 107.996 108.800 0.063 0.000 2.418 117 G HA2 -0.195 3.765 3.960 0.001 0.000 0.217 117 G HA3 -0.195 3.765 3.960 0.001 0.000 0.217 117 G C 1.462 176.300 174.900 -0.103 0.000 1.158 117 G CA 0.988 46.080 45.100 -0.013 0.000 0.771 117 G HN 0.318 nan 8.290 nan 0.000 0.545 118 V N 0.742 120.522 119.914 -0.223 0.000 2.358 118 V HA -0.146 3.974 4.120 0.001 0.000 0.246 118 V C 2.931 179.036 176.094 0.019 0.000 1.047 118 V CA 1.840 64.069 62.300 -0.119 0.000 1.035 118 V CB -0.442 31.324 31.823 -0.094 0.000 0.658 118 V HN 0.314 nan 8.190 nan 0.000 0.452 119 R N 0.094 120.607 120.500 0.021 0.000 2.096 119 R HA -0.111 4.229 4.340 0.001 0.000 0.235 119 R C 2.422 178.817 176.300 0.158 0.000 1.127 119 R CA 1.391 57.546 56.100 0.091 0.000 0.968 119 R CB -0.602 29.736 30.300 0.062 0.000 0.861 119 R HN 0.547 nan 8.270 nan 0.000 0.440 120 A N 1.707 124.636 122.820 0.180 0.000 1.845 120 A HA -0.167 4.153 4.320 0.001 0.000 0.215 120 A C 2.199 179.928 177.584 0.240 0.000 1.195 120 A CA 1.304 53.520 52.037 0.300 0.000 0.616 120 A CB -0.586 18.570 19.000 0.260 0.000 0.832 120 A HN 0.152 nan 8.150 nan 0.000 0.443 121 I N -0.104 120.549 120.570 0.138 0.000 2.127 121 I HA -0.267 3.904 4.170 0.001 0.000 0.241 121 I C 1.989 178.160 176.117 0.090 0.000 1.075 121 I CA 1.231 62.596 61.300 0.109 0.000 1.334 121 I CB -0.352 37.682 38.000 0.057 0.000 1.040 121 I HN 0.258 nan 8.210 nan 0.000 0.405 122 L N 0.553 121.821 121.223 0.075 0.000 2.633 122 L HA -0.072 4.268 4.340 0.001 0.000 0.235 122 L C 1.781 178.678 176.870 0.045 0.000 1.163 122 L CA 0.649 55.521 54.840 0.052 0.000 0.859 122 L CB -0.744 41.349 42.059 0.055 0.000 0.973 122 L HN 0.351 nan 8.230 nan 0.000 0.451 123 G N -1.253 107.593 108.800 0.076 0.000 3.519 123 G HA2 0.130 4.090 3.960 0.001 0.000 0.269 123 G HA3 0.130 4.090 3.960 0.001 0.000 0.269 123 G C 0.340 175.219 174.900 -0.035 0.000 1.028 123 G CA -0.349 44.773 45.100 0.038 0.000 0.809 123 G HN 0.257 nan 8.290 nan 0.000 0.521 124 Q N 0.080 119.866 119.800 -0.024 0.000 2.304 124 Q HA 0.449 4.789 4.340 0.001 0.000 0.260 124 Q C 0.779 176.661 176.000 -0.197 0.000 0.965 124 Q CA -0.428 55.291 55.803 -0.139 0.000 0.898 124 Q CB 1.805 30.527 28.738 -0.028 0.000 1.196 124 Q HN 0.093 nan 8.270 nan 0.000 0.402 125 L N 1.657 122.692 121.223 -0.314 0.000 4.252 125 L HA -0.320 4.021 4.340 0.001 0.000 0.370 125 L C 0.311 177.034 176.870 -0.245 0.000 0.743 125 L CA 2.104 56.777 54.840 -0.279 0.000 2.767 125 L CB -1.682 40.261 42.059 -0.193 0.000 0.809 125 L HN 0.602 nan 8.230 nan 0.000 0.696 126 V N -0.980 118.825 119.914 -0.182 0.000 3.385 126 V HA 0.616 4.736 4.120 0.001 0.000 0.301 126 V C 1.105 177.103 176.094 -0.160 0.000 1.082 126 V CA -0.085 62.127 62.300 -0.148 0.000 1.085 126 V CB 1.145 32.910 31.823 -0.097 0.000 1.152 126 V HN 0.796 nan 8.190 nan 0.000 0.465 127 S N 0.978 116.601 115.700 -0.129 0.000 2.624 127 S HA 0.329 4.799 4.470 0.001 0.000 0.263 127 S C 0.865 175.398 174.600 -0.112 0.000 1.287 127 S CA 0.079 58.205 58.200 -0.122 0.000 0.990 127 S CB 1.240 64.383 63.200 -0.096 0.000 0.950 127 S HN 0.852 nan 8.310 nan 0.000 0.561 128 V N 1.878 121.719 119.914 -0.122 0.000 2.216 128 V HA -0.150 3.970 4.120 0.001 0.000 0.242 128 V C 3.068 179.105 176.094 -0.094 0.000 1.042 128 V CA 2.484 64.710 62.300 -0.125 0.000 0.991 128 V CB -1.787 29.936 31.823 -0.166 0.000 0.633 128 V HN 1.069 nan 8.190 nan 0.000 0.449 129 A N -0.825 121.941 122.820 -0.088 0.000 1.997 129 A HA -0.348 3.972 4.320 0.001 0.000 0.221 129 A C 2.117 179.671 177.584 -0.051 0.000 1.172 129 A CA 2.784 54.781 52.037 -0.066 0.000 0.645 129 A CB -0.636 18.328 19.000 -0.060 0.000 0.813 129 A HN 0.526 nan 8.150 nan 0.000 0.454 130 M N 0.112 119.678 119.600 -0.056 0.000 2.062 130 M HA 0.044 4.525 4.480 0.001 0.000 0.259 130 M C 2.261 178.541 176.300 -0.034 0.000 1.076 130 M CA 1.889 57.162 55.300 -0.046 0.000 1.122 130 M CB -1.192 31.375 32.600 -0.056 0.000 1.312 130 M HN 0.380 nan 8.290 nan 0.000 0.412 131 A N -0.001 122.795 122.820 -0.039 0.000 1.971 131 A HA -0.138 4.183 4.320 0.001 0.000 0.222 131 A C 2.373 179.959 177.584 0.002 0.000 1.182 131 A CA 2.734 54.760 52.037 -0.017 0.000 0.649 131 A CB -1.605 17.384 19.000 -0.018 0.000 0.818 131 A HN 0.729 nan 8.150 nan 0.000 0.458 132 A N -0.475 122.339 122.820 -0.010 0.000 1.845 132 A HA -0.153 4.167 4.320 0.001 0.000 0.215 132 A C 2.093 179.685 177.584 0.013 0.000 1.195 132 A CA 2.298 54.338 52.037 0.005 0.000 0.616 132 A CB -0.501 18.489 19.000 -0.016 0.000 0.832 132 A HN 0.452 nan 8.150 nan 0.000 0.443 133 K N -0.233 120.166 120.400 -0.002 0.000 2.103 133 K HA -0.069 4.251 4.320 0.001 0.000 0.207 133 K C 1.867 178.471 176.600 0.007 0.000 1.048 133 K CA 1.421 57.709 56.287 0.000 0.000 0.930 133 K CB -0.456 32.038 32.500 -0.009 0.000 0.716 133 K HN 0.505 nan 8.250 nan 0.000 0.444 134 L N -0.121 121.105 121.223 0.006 0.000 1.988 134 L HA -0.209 4.131 4.340 0.001 0.000 0.207 134 L C 1.852 178.735 176.870 0.021 0.000 1.071 134 L CA 2.020 56.866 54.840 0.010 0.000 0.744 134 L CB -0.778 41.284 42.059 0.005 0.000 0.893 134 L HN 0.221 nan 8.230 nan 0.000 0.433 135 T N 0.281 114.857 114.554 0.036 0.000 2.721 135 T HA -0.255 4.095 4.350 0.001 0.000 0.268 135 T C 1.776 176.500 174.700 0.040 0.000 1.038 135 T CA 1.430 63.565 62.100 0.059 0.000 1.145 135 T CB -0.364 68.573 68.868 0.116 0.000 0.858 135 T HN 0.604 nan 8.240 nan 0.000 0.459 136 A N 1.176 124.020 122.820 0.040 0.000 2.019 136 A HA -0.089 4.231 4.320 0.001 0.000 0.219 136 A C 2.347 179.940 177.584 0.015 0.000 1.164 136 A CA 1.302 53.358 52.037 0.031 0.000 0.644 136 A CB -0.366 18.651 19.000 0.028 0.000 0.805 136 A HN 0.468 nan 8.150 nan 0.000 0.449 137 R N -0.863 119.647 120.500 0.017 0.000 2.062 137 R HA -0.019 4.321 4.340 0.001 0.000 0.229 137 R C 2.023 178.350 176.300 0.045 0.000 1.128 137 R CA 1.263 57.377 56.100 0.023 0.000 0.960 137 R CB -0.544 29.771 30.300 0.025 0.000 0.855 137 R HN 0.352 nan 8.270 nan 0.000 0.432 138 V N 1.392 121.329 119.914 0.038 0.000 2.287 138 V HA -0.271 3.849 4.120 0.001 0.000 0.248 138 V C 2.434 178.562 176.094 0.057 0.000 1.053 138 V CA 2.085 64.427 62.300 0.070 0.000 1.027 138 V CB -0.747 31.039 31.823 -0.061 0.000 0.646 138 V HN 0.426 nan 8.190 nan 0.000 0.447 139 A N -0.361 122.401 122.820 -0.098 0.000 2.019 139 A HA -0.277 4.043 4.320 0.001 0.000 0.219 139 A C 2.164 179.734 177.584 -0.024 0.000 1.164 139 A CA 2.054 53.998 52.037 -0.155 0.000 0.644 139 A CB -0.459 18.452 19.000 -0.149 0.000 0.805 139 A HN 0.599 nan 8.150 nan 0.000 0.449 140 Q N -0.590 119.212 119.800 0.005 0.000 2.083 140 Q HA -0.059 4.281 4.340 0.001 0.000 0.198 140 Q C 1.712 177.693 176.000 -0.030 0.000 0.969 140 Q CA 1.756 57.558 55.803 -0.002 0.000 0.838 140 Q CB -0.446 28.291 28.738 -0.001 0.000 0.900 140 Q HN 0.459 nan 8.270 nan 0.000 0.436 141 L N -0.807 120.397 121.223 -0.031 0.000 2.418 141 L HA 0.120 4.460 4.340 0.001 0.000 0.218 141 L C 0.628 177.183 176.870 -0.525 0.000 1.125 141 L CA 1.375 56.064 54.840 -0.251 0.000 0.835 141 L CB -0.013 41.873 42.059 -0.289 0.000 0.953 141 L HN 0.337 nan 8.230 nan 0.000 0.454 142 Y N -1.519 118.750 120.300 -0.052 0.000 2.471 142 Y HA 0.460 5.011 4.550 0.001 0.000 0.249 142 Y C 1.476 177.354 175.900 -0.037 0.000 1.116 142 Y CA -0.309 57.766 58.100 -0.041 0.000 1.240 142 Y CB -0.171 38.261 38.460 -0.047 0.000 1.251 142 Y HN 0.027 nan 8.280 nan 0.000 0.527 143 G N 0.926 109.766 108.800 0.065 0.000 2.441 143 G HA2 0.164 4.124 3.960 0.001 0.000 0.243 143 G HA3 0.164 4.124 3.960 0.001 0.000 0.243 143 G C -0.606 174.330 174.900 0.060 0.000 1.281 143 G CA -0.187 44.944 45.100 0.051 0.000 0.854 143 G HN 0.097 nan 8.290 nan 0.000 0.560 144 E N 1.070 121.320 120.200 0.083 0.000 2.001 144 E HA 0.189 4.539 4.350 0.001 0.000 0.279 144 E C 0.712 177.365 176.600 0.089 0.000 1.045 144 E CA -0.294 56.153 56.400 0.078 0.000 0.833 144 E CB 0.062 29.814 29.700 0.086 0.000 1.077 144 E HN 0.406 nan 8.360 nan 0.000 0.397 145 R N 3.200 123.745 120.500 0.076 0.000 2.590 145 R HA 0.189 4.529 4.340 0.001 0.000 0.274 145 R C -0.006 176.359 176.300 0.110 0.000 1.061 145 R CA -0.202 55.954 56.100 0.094 0.000 1.081 145 R CB 0.429 30.769 30.300 0.068 0.000 0.984 145 R HN 0.450 nan 8.270 nan 0.000 0.448 146 L N 2.658 123.973 121.223 0.154 0.000 2.331 146 L HA 0.104 4.445 4.340 0.001 0.000 0.278 146 L C 0.662 177.618 176.870 0.143 0.000 1.106 146 L CA -0.185 54.762 54.840 0.177 0.000 0.824 146 L CB 0.864 43.090 42.059 0.279 0.000 1.142 146 L HN 0.554 nan 8.230 nan 0.000 0.443 147 D N 1.348 121.810 120.400 0.104 0.000 2.324 147 D HA -0.057 4.584 4.640 0.001 0.000 0.235 147 D C 0.599 176.912 176.300 0.022 0.000 1.095 147 D CA 0.486 54.519 54.000 0.055 0.000 0.871 147 D CB 0.361 41.185 40.800 0.039 0.000 0.906 147 D HN 0.633 nan 8.370 nan 0.000 0.522 148 D N -1.019 119.409 120.400 0.048 0.000 2.502 148 D HA -0.025 4.616 4.640 0.001 0.000 0.232 148 D C 0.138 176.147 176.300 -0.485 0.000 1.137 148 D CA -0.161 53.754 54.000 -0.141 0.000 0.827 148 D CB 0.106 40.908 40.800 0.003 0.000 1.141 148 D HN 0.035 nan 8.370 nan 0.000 0.517 149 F N 0.247 120.261 119.950 0.107 0.000 2.883 149 F HA 0.302 4.829 4.527 0.001 0.000 0.383 149 F C -2.220 173.663 175.800 0.139 0.000 1.342 149 F CA -1.430 56.663 58.000 0.155 0.000 1.150 149 F CB 2.004 41.163 39.000 0.265 0.000 2.189 149 F HN -0.285 nan 8.300 nan 0.000 0.593 150 P HA -0.224 nan 4.420 nan 0.000 0.220 150 P C 1.608 178.968 177.300 0.099 0.000 1.144 150 P CA 1.523 64.692 63.100 0.116 0.000 0.800 150 P CB 0.218 31.950 31.700 0.052 0.000 0.772 151 E N -0.999 119.254 120.200 0.087 0.000 2.077 151 E HA -0.194 4.157 4.350 0.001 0.000 0.193 151 E C 0.454 177.000 176.600 -0.090 0.000 0.989 151 E CA 1.194 57.568 56.400 -0.043 0.000 0.800 151 E CB -1.140 28.481 29.700 -0.130 0.000 0.746 151 E HN 0.257 nan 8.360 nan 0.000 0.452 152 Y N 0.533 120.906 120.300 0.122 0.000 2.295 152 Y HA 0.503 5.053 4.550 0.001 0.000 0.331 152 Y C 0.674 176.627 175.900 0.089 0.000 1.311 152 Y CA -0.433 57.720 58.100 0.089 0.000 1.430 152 Y CB 0.851 39.353 38.460 0.070 0.000 1.339 152 Y HN 0.012 nan 8.280 nan 0.000 0.552 153 I N 0.070 120.810 120.570 0.283 0.000 2.775 153 I HA 0.348 4.519 4.170 0.001 0.000 0.295 153 I C -1.340 174.885 176.117 0.180 0.000 1.287 153 I CA -0.554 60.855 61.300 0.183 0.000 1.029 153 I CB 1.040 39.111 38.000 0.118 0.000 1.282 153 I HN 0.581 nan 8.210 nan 0.000 0.426 154 C N 5.339 124.734 119.300 0.158 0.000 2.604 154 C HA 0.281 4.741 4.460 0.001 0.000 0.396 154 C C 0.281 175.389 174.990 0.196 0.000 1.282 154 C CA -0.172 58.953 59.018 0.179 0.000 2.292 154 C CB 0.189 28.026 27.740 0.161 0.000 2.633 154 C HN 0.584 nan 8.230 nan 0.000 0.620 155 F N 3.284 123.305 119.950 0.118 0.000 2.459 155 F HA 0.321 4.849 4.527 0.000 0.000 0.346 155 F C -1.672 174.222 175.800 0.157 0.000 1.128 155 F CA -1.402 56.672 58.000 0.123 0.000 1.268 155 F CB 0.264 39.327 39.000 0.105 0.000 1.161 155 F HN 0.447 nan 8.300 nan 0.000 0.583 156 P HA 0.028 nan 4.420 nan 0.000 0.267 156 P C -0.872 176.661 177.300 0.388 0.000 1.201 156 P CA 0.123 63.242 63.100 0.032 0.000 0.775 156 P CB 0.381 31.975 31.700 -0.177 0.000 0.854 157 T N -0.897 113.838 114.554 0.301 0.000 2.952 157 T HA 0.420 4.770 4.350 0.001 0.000 0.286 157 T C -2.111 172.653 174.700 0.107 0.000 1.024 157 T CA -2.131 60.121 62.100 0.253 0.000 1.029 157 T CB 1.170 70.114 68.868 0.127 0.000 1.094 157 T HN 0.077 nan 8.240 nan 0.000 0.515 158 P HA -0.121 nan 4.420 nan 0.000 0.217 158 P C 1.835 179.020 177.300 -0.192 0.000 1.150 158 P CA 1.011 63.751 63.100 -0.601 0.000 0.832 158 P CB 0.048 31.263 31.700 -0.808 0.000 0.787 159 Q N -0.548 119.190 119.800 -0.103 0.000 2.187 159 Q HA -0.080 4.260 4.340 0.001 0.000 0.199 159 Q C 2.018 178.030 176.000 0.021 0.000 0.957 159 Q CA 1.111 56.892 55.803 -0.038 0.000 0.857 159 Q CB -0.736 27.986 28.738 -0.025 0.000 0.929 159 Q HN 0.095 nan 8.270 nan 0.000 0.453 160 R N 0.895 121.430 120.500 0.060 0.000 2.235 160 R HA 0.146 4.486 4.340 0.001 0.000 0.213 160 R C 1.633 178.033 176.300 0.166 0.000 1.059 160 R CA 0.626 56.804 56.100 0.130 0.000 0.997 160 R CB -0.181 30.216 30.300 0.162 0.000 0.884 160 R HN 0.394 nan 8.270 nan 0.000 0.462 161 L N -1.398 119.868 121.223 0.071 0.000 2.701 161 L HA 0.382 4.722 4.340 0.001 0.000 0.238 161 L C 1.438 178.307 176.870 -0.002 0.000 1.106 161 L CA 0.543 55.363 54.840 -0.033 0.000 0.898 161 L CB 0.149 42.213 42.059 0.008 0.000 1.188 161 L HN 0.226 nan 8.230 nan 0.000 0.508 162 A N -0.331 122.496 122.820 0.011 0.000 2.123 162 A HA 0.194 4.515 4.320 0.001 0.000 0.214 162 A C 1.786 179.376 177.584 0.011 0.000 1.152 162 A CA 0.989 53.024 52.037 -0.003 0.000 0.728 162 A CB -0.260 18.717 19.000 -0.038 0.000 0.814 162 A HN 0.340 nan 8.150 nan 0.000 0.464 163 A N -0.657 122.185 122.820 0.037 0.000 2.507 163 A HA 0.673 4.994 4.320 0.001 0.000 0.270 163 A C 0.896 178.535 177.584 0.091 0.000 1.318 163 A CA 0.436 52.503 52.037 0.051 0.000 0.924 163 A CB -0.701 18.330 19.000 0.051 0.000 1.061 163 A HN 0.730 nan 8.150 nan 0.000 0.516 164 A N 0.238 123.115 122.820 0.096 0.000 2.310 164 A HA 0.506 4.827 4.320 0.001 0.000 0.299 164 A C -0.398 177.245 177.584 0.099 0.000 1.147 164 A CA -0.379 51.751 52.037 0.156 0.000 0.818 164 A CB 0.225 19.268 19.000 0.072 0.000 1.096 164 A HN 0.325 nan 8.150 nan 0.000 0.495 165 D N 2.829 123.299 120.400 0.117 0.000 2.317 165 D HA 0.345 4.985 4.640 0.001 0.000 0.252 165 D C -1.681 174.661 176.300 0.071 0.000 1.174 165 D CA -1.559 52.486 54.000 0.075 0.000 0.866 165 D CB 1.075 41.913 40.800 0.065 0.000 1.127 165 D HN 0.124 nan 8.370 nan 0.000 0.467 166 P HA -0.241 nan 4.420 nan 0.000 0.212 166 P C 1.229 178.554 177.300 0.042 0.000 1.174 166 P CA 1.429 64.552 63.100 0.039 0.000 0.934 166 P CB 0.160 31.878 31.700 0.030 0.000 0.791 167 Q N -0.783 119.039 119.800 0.036 0.000 2.103 167 Q HA -0.261 4.079 4.340 0.001 0.000 0.213 167 Q C 2.250 178.275 176.000 0.042 0.000 1.008 167 Q CA 2.584 58.406 55.803 0.032 0.000 0.879 167 Q CB -1.634 27.120 28.738 0.026 0.000 0.946 167 Q HN 0.216 nan 8.270 nan 0.000 0.413 168 A N -0.289 122.566 122.820 0.057 0.000 1.917 168 A HA -0.215 4.105 4.320 0.001 0.000 0.219 168 A C 2.142 179.785 177.584 0.097 0.000 1.182 168 A CA 1.702 53.784 52.037 0.075 0.000 0.633 168 A CB -0.802 18.257 19.000 0.099 0.000 0.819 168 A HN 0.398 nan 8.150 nan 0.000 0.448 169 L N -0.810 120.473 121.223 0.100 0.000 2.005 169 L HA -0.189 4.151 4.340 0.001 0.000 0.207 169 L C 2.659 179.559 176.870 0.049 0.000 1.072 169 L CA 1.945 56.833 54.840 0.081 0.000 0.744 169 L CB -0.439 41.640 42.059 0.033 0.000 0.895 169 L HN 0.534 nan 8.230 nan 0.000 0.433 170 K N 0.691 121.112 120.400 0.036 0.000 2.074 170 K HA -0.244 4.076 4.320 0.001 0.000 0.209 170 K C 2.013 178.626 176.600 0.022 0.000 1.048 170 K CA 1.624 57.925 56.287 0.023 0.000 0.926 170 K CB -0.210 32.301 32.500 0.019 0.000 0.713 170 K HN 0.268 nan 8.250 nan 0.000 0.444 171 A N 1.256 124.092 122.820 0.027 0.000 2.084 171 A HA -0.130 4.191 4.320 0.001 0.000 0.221 171 A C 2.020 179.617 177.584 0.022 0.000 1.161 171 A CA 1.328 53.378 52.037 0.022 0.000 0.653 171 A CB -0.542 18.473 19.000 0.024 0.000 0.802 171 A HN 0.401 nan 8.150 nan 0.000 0.457 172 L N -1.836 119.406 121.223 0.032 0.000 2.395 172 L HA 0.124 4.465 4.340 0.001 0.000 0.218 172 L C 1.381 178.260 176.870 0.016 0.000 1.130 172 L CA 0.729 55.587 54.840 0.030 0.000 0.826 172 L CB -0.166 41.922 42.059 0.049 0.000 0.941 172 L HN 0.618 nan 8.230 nan 0.000 0.451 173 G N 0.905 109.712 108.800 0.011 0.000 2.565 173 G HA2 -0.052 3.908 3.960 0.001 0.000 0.156 173 G HA3 -0.052 3.908 3.960 0.001 0.000 0.156 173 G C -0.346 174.552 174.900 -0.003 0.000 1.074 173 G CA -0.108 44.993 45.100 0.001 0.000 0.804 173 G HN 0.184 nan 8.290 nan 0.000 0.496 174 M N -2.167 117.433 119.600 0.000 0.000 2.471 174 M HA 0.714 5.194 4.480 0.001 0.000 0.284 174 M C -3.177 173.122 176.300 -0.002 0.000 1.203 174 M CA -2.078 53.220 55.300 -0.003 0.000 0.915 174 M CB 1.247 33.848 32.600 0.001 0.000 1.734 174 M HN -0.086 nan 8.290 nan 0.000 0.485 175 P HA 0.059 nan 4.420 nan 0.000 0.271 175 P C 0.363 177.665 177.300 0.004 0.000 1.238 175 P CA -0.476 62.621 63.100 -0.004 0.000 0.794 175 P CB 0.531 32.226 31.700 -0.008 0.000 0.959 176 L N 1.349 122.575 121.223 0.005 0.000 2.007 176 L HA -0.115 4.225 4.340 0.001 0.000 0.205 176 L C 1.950 178.828 176.870 0.013 0.000 1.073 176 L CA 1.871 56.717 54.840 0.011 0.000 0.744 176 L CB -0.835 41.230 42.059 0.010 0.000 0.898 176 L HN 0.115 nan 8.230 nan 0.000 0.435 177 K N -0.064 120.342 120.400 0.010 0.000 2.163 177 K HA -0.304 4.016 4.320 0.001 0.000 0.210 177 K C 2.344 178.954 176.600 0.016 0.000 1.048 177 K CA 2.181 58.475 56.287 0.012 0.000 0.928 177 K CB -0.479 32.024 32.500 0.006 0.000 0.716 177 K HN 0.396 nan 8.250 nan 0.000 0.459 178 R N 0.054 120.563 120.500 0.014 0.000 2.080 178 R HA 0.029 4.370 4.340 0.001 0.000 0.222 178 R C 2.258 178.573 176.300 0.025 0.000 1.107 178 R CA 1.087 57.199 56.100 0.019 0.000 0.980 178 R CB -0.229 30.078 30.300 0.012 0.000 0.879 178 R HN 0.167 nan 8.270 nan 0.000 0.439 179 A N 1.162 123.994 122.820 0.019 0.000 1.986 179 A HA -0.224 4.096 4.320 0.001 0.000 0.220 179 A C 1.819 179.421 177.584 0.029 0.000 1.171 179 A CA 1.825 53.873 52.037 0.018 0.000 0.640 179 A CB -0.467 18.544 19.000 0.017 0.000 0.811 179 A HN 0.537 nan 8.150 nan 0.000 0.451 180 E N -0.252 119.970 120.200 0.036 0.000 2.072 180 E HA -0.072 4.278 4.350 0.001 0.000 0.191 180 E C 2.353 179.001 176.600 0.079 0.000 0.985 180 E CA 0.805 57.236 56.400 0.051 0.000 0.801 180 E CB -0.344 29.382 29.700 0.043 0.000 0.750 180 E HN 0.626 nan 8.360 nan 0.000 0.452 181 A N 1.727 124.586 122.820 0.065 0.000 1.917 181 A HA -0.213 4.107 4.320 0.001 0.000 0.219 181 A C 2.204 179.863 177.584 0.125 0.000 1.182 181 A CA 1.262 53.347 52.037 0.080 0.000 0.633 181 A CB -0.727 18.304 19.000 0.052 0.000 0.819 181 A HN 0.113 nan 8.150 nan 0.000 0.448 182 L N -0.795 120.484 121.223 0.093 0.000 1.948 182 L HA -0.195 4.146 4.340 0.001 0.000 0.212 182 L C 2.533 179.494 176.870 0.152 0.000 1.074 182 L CA 1.694 56.599 54.840 0.107 0.000 0.753 182 L CB -0.847 41.238 42.059 0.042 0.000 0.888 182 L HN 0.360 nan 8.230 nan 0.000 0.432 183 I N -0.504 120.123 120.570 0.095 0.000 2.161 183 I HA -0.475 3.696 4.170 0.001 0.000 0.246 183 I C 2.606 178.778 176.117 0.092 0.000 1.048 183 I CA 2.113 63.459 61.300 0.076 0.000 1.314 183 I CB -0.567 37.459 38.000 0.044 0.000 1.014 183 I HN 0.413 nan 8.210 nan 0.000 0.418 184 H N 0.660 119.750 119.070 0.033 0.000 2.270 184 H HA -0.237 4.319 4.556 0.000 0.000 0.299 184 H C 2.142 177.497 175.328 0.046 0.000 1.077 184 H CA 2.088 58.134 56.048 -0.002 0.000 1.294 184 H CB -0.151 29.591 29.762 -0.033 0.000 1.371 184 H HN 0.197 nan 8.280 nan 0.000 0.491 185 L N 0.511 121.984 121.223 0.416 0.000 2.089 185 L HA -0.216 4.125 4.340 0.001 0.000 0.213 185 L C 2.450 179.542 176.870 0.369 0.000 1.079 185 L CA 1.901 57.014 54.840 0.454 0.000 0.758 185 L CB -0.862 41.416 42.059 0.365 0.000 0.891 185 L HN 0.491 nan 8.230 nan 0.000 0.433 186 A N -0.704 122.297 122.820 0.301 0.000 1.902 186 A HA -0.252 4.068 4.320 0.001 0.000 0.217 186 A C 2.147 179.681 177.584 -0.084 0.000 1.181 186 A CA 2.106 54.200 52.037 0.094 0.000 0.623 186 A CB -0.901 18.164 19.000 0.108 0.000 0.818 186 A HN 0.692 nan 8.150 nan 0.000 0.443 187 N N -0.048 118.604 118.700 -0.081 0.000 2.084 187 N HA -0.124 4.617 4.740 0.001 0.000 0.190 187 N C 2.067 177.506 175.510 -0.119 0.000 1.030 187 N CA 1.034 53.998 53.050 -0.143 0.000 0.849 187 N CB -0.257 38.089 38.487 -0.235 0.000 1.012 187 N HN 0.476 nan 8.380 nan 0.000 0.423 188 A N 1.345 124.108 122.820 -0.095 0.000 1.948 188 A HA -0.164 4.156 4.320 0.001 0.000 0.220 188 A C 2.299 179.931 177.584 0.081 0.000 1.177 188 A CA 1.994 54.052 52.037 0.034 0.000 0.636 188 A CB -0.801 18.361 19.000 0.270 0.000 0.815 188 A HN 0.409 nan 8.150 nan 0.000 0.449 189 A N -0.689 122.159 122.820 0.046 0.000 1.930 189 A HA 0.065 4.385 4.320 0.001 0.000 0.217 189 A C 2.165 179.700 177.584 -0.082 0.000 1.175 189 A CA 1.283 53.307 52.037 -0.021 0.000 0.627 189 A CB -0.481 18.380 19.000 -0.232 0.000 0.815 189 A HN 0.475 nan 8.150 nan 0.000 0.443 190 L N -0.128 121.025 121.223 -0.117 0.000 2.017 190 L HA -0.196 4.145 4.340 0.001 0.000 0.208 190 L C 2.188 179.030 176.870 -0.046 0.000 1.073 190 L CA 1.860 56.643 54.840 -0.095 0.000 0.745 190 L CB -0.497 41.504 42.059 -0.097 0.000 0.894 190 L HN 0.685 nan 8.230 nan 0.000 0.432 191 E N -0.154 120.026 120.200 -0.033 0.000 2.368 191 E HA 0.156 4.507 4.350 0.001 0.000 0.188 191 E C 1.064 177.675 176.600 0.017 0.000 1.061 191 E CA 0.448 56.840 56.400 -0.012 0.000 0.933 191 E CB 0.002 29.689 29.700 -0.023 0.000 1.091 191 E HN 0.361 nan 8.360 nan 0.000 0.458 192 G N 1.152 109.971 108.800 0.032 0.000 2.203 192 G HA2 -0.337 3.623 3.960 0.001 0.000 0.263 192 G HA3 -0.337 3.623 3.960 0.001 0.000 0.263 192 G C 0.735 175.691 174.900 0.093 0.000 1.012 192 G CA 0.845 45.981 45.100 0.060 0.000 0.749 192 G HN 0.391 nan 8.290 nan 0.000 0.512 193 T N -0.809 113.816 114.554 0.118 0.000 3.107 193 T HA 0.317 4.668 4.350 0.001 0.000 0.249 193 T C 0.591 175.453 174.700 0.270 0.000 1.096 193 T CA 0.648 62.853 62.100 0.176 0.000 1.012 193 T CB 0.414 69.383 68.868 0.168 0.000 0.977 193 T HN 0.408 nan 8.240 nan 0.000 0.527 194 L N 3.105 124.478 121.223 0.250 0.000 2.301 194 L HA 0.468 4.808 4.340 0.001 0.000 0.278 194 L C -2.758 174.299 176.870 0.312 0.000 1.022 194 L CA -2.625 52.384 54.840 0.282 0.000 0.854 194 L CB 0.811 43.033 42.059 0.271 0.000 1.226 194 L HN -0.235 nan 8.230 nan 0.000 0.429 195 P HA 0.016 nan 4.420 nan 0.000 0.258 195 P C 0.405 177.988 177.300 0.472 0.000 1.172 195 P CA 0.299 63.592 63.100 0.320 0.000 0.762 195 P CB 0.393 32.224 31.700 0.217 0.000 0.764 196 M N 0.814 120.579 119.600 0.276 0.000 2.541 196 M HA 0.061 4.542 4.480 0.001 0.000 0.252 196 M C 0.924 177.353 176.300 0.214 0.000 1.125 196 M CA 0.903 56.363 55.300 0.266 0.000 1.091 196 M CB -0.513 32.190 32.600 0.171 0.000 1.420 196 M HN 0.278 nan 8.290 nan 0.000 0.486 197 T N -0.041 114.577 114.554 0.106 0.000 2.906 197 T HA 0.522 4.872 4.350 0.001 0.000 0.295 197 T C -0.620 173.918 174.700 -0.271 0.000 1.075 197 T CA -0.700 61.400 62.100 0.000 0.000 1.005 197 T CB 1.766 70.617 68.868 -0.029 0.000 1.136 197 T HN 0.146 nan 8.240 nan 0.000 0.498 198 I N 5.714 126.111 120.570 -0.289 0.000 2.741 198 I HA 0.227 4.397 4.170 0.001 0.000 0.288 198 I C -1.670 174.129 176.117 -0.529 0.000 1.192 198 I CA -1.330 59.632 61.300 -0.564 0.000 1.426 198 I CB 0.834 38.706 38.000 -0.213 0.000 1.367 198 I HN 0.521 nan 8.210 nan 0.000 0.563 199 P HA 0.181 nan 4.420 nan 0.000 0.278 199 P C 0.429 177.545 177.300 -0.307 0.000 1.258 199 P CA -0.421 62.396 63.100 -0.471 0.000 0.811 199 P CB 1.059 32.427 31.700 -0.553 0.000 1.063 200 G N 0.538 109.219 108.800 -0.198 0.000 2.418 200 G HA2 -0.179 3.781 3.960 0.001 0.000 0.217 200 G HA3 -0.179 3.781 3.960 0.001 0.000 0.217 200 G C 0.504 175.330 174.900 -0.123 0.000 1.158 200 G CA 0.643 45.662 45.100 -0.135 0.000 0.771 200 G HN 0.556 nan 8.290 nan 0.000 0.545 201 D N 0.406 120.731 120.400 -0.125 0.000 2.557 201 D HA 0.327 4.967 4.640 0.001 0.000 0.236 201 D C 1.662 177.905 176.300 -0.095 0.000 1.154 201 D CA -0.456 53.491 54.000 -0.088 0.000 0.985 201 D CB 0.817 41.581 40.800 -0.059 0.000 1.010 201 D HN -0.041 nan 8.370 nan 0.000 0.516 202 V N 2.639 122.494 119.914 -0.099 0.000 2.453 202 V HA -0.295 3.826 4.120 0.001 0.000 0.252 202 V C 1.843 177.980 176.094 0.071 0.000 1.068 202 V CA 1.810 64.085 62.300 -0.043 0.000 1.070 202 V CB -0.245 31.584 31.823 0.010 0.000 0.664 202 V HN 0.400 nan 8.190 nan 0.000 0.461 203 E N -0.644 119.577 120.200 0.035 0.000 2.028 203 E HA -0.183 4.167 4.350 0.001 0.000 0.191 203 E C 2.255 178.891 176.600 0.060 0.000 0.988 203 E CA 0.881 57.312 56.400 0.052 0.000 0.799 203 E CB -0.467 29.247 29.700 0.023 0.000 0.755 203 E HN 0.442 nan 8.360 nan 0.000 0.447 204 Q N 0.334 120.153 119.800 0.032 0.000 2.030 204 Q HA -0.141 4.199 4.340 0.001 0.000 0.204 204 Q C 2.221 178.259 176.000 0.065 0.000 0.986 204 Q CA 1.822 57.646 55.803 0.035 0.000 0.843 204 Q CB -0.421 28.323 28.738 0.009 0.000 0.904 204 Q HN 0.318 nan 8.270 nan 0.000 0.420 205 A N 0.307 123.163 122.820 0.061 0.000 2.024 205 A HA -0.184 4.137 4.320 0.001 0.000 0.220 205 A C 2.093 179.848 177.584 0.284 0.000 1.164 205 A CA 1.594 53.712 52.037 0.134 0.000 0.643 205 A CB -0.463 18.513 19.000 -0.041 0.000 0.806 205 A HN 0.396 nan 8.150 nan 0.000 0.451 206 M N -1.339 118.416 119.600 0.258 0.000 2.236 206 M HA -0.070 4.410 4.480 0.001 0.000 0.266 206 M C 2.255 178.600 176.300 0.076 0.000 1.070 206 M CA 1.636 57.044 55.300 0.180 0.000 1.137 206 M CB -0.245 32.446 32.600 0.151 0.000 1.378 206 M HN 0.491 nan 8.290 nan 0.000 0.426 207 K N 0.212 120.658 120.400 0.077 0.000 2.057 207 K HA -0.133 4.188 4.320 0.001 0.000 0.207 207 K C 1.660 178.298 176.600 0.064 0.000 1.049 207 K CA 1.771 58.093 56.287 0.059 0.000 0.931 207 K CB -0.022 32.511 32.500 0.055 0.000 0.714 207 K HN 0.193 nan 8.250 nan 0.000 0.440 208 T N 1.775 116.377 114.554 0.079 0.000 2.833 208 T HA -0.085 4.265 4.350 0.001 0.000 0.269 208 T C 1.696 176.439 174.700 0.070 0.000 1.054 208 T CA 1.007 63.175 62.100 0.113 0.000 1.135 208 T CB -0.035 68.912 68.868 0.132 0.000 0.869 208 T HN 0.179 nan 8.240 nan 0.000 0.466 209 L N 0.662 121.822 121.223 -0.104 0.000 2.217 209 L HA -0.053 4.288 4.340 0.001 0.000 0.211 209 L C 2.711 179.441 176.870 -0.234 0.000 1.107 209 L CA 1.130 55.683 54.840 -0.479 0.000 0.783 209 L CB -0.470 41.331 42.059 -0.430 0.000 0.919 209 L HN 0.330 nan 8.230 nan 0.000 0.442 210 Q N -0.743 119.030 119.800 -0.045 0.000 2.364 210 Q HA -0.146 4.194 4.340 0.001 0.000 0.207 210 Q C 2.119 178.170 176.000 0.085 0.000 0.970 210 Q CA 1.735 57.549 55.803 0.018 0.000 0.888 210 Q CB -0.057 28.698 28.738 0.030 0.000 0.951 210 Q HN 0.627 nan 8.270 nan 0.000 0.469 211 T N -1.762 112.887 114.554 0.159 0.000 2.904 211 T HA -0.063 4.287 4.350 0.001 0.000 0.267 211 T C 0.575 175.375 174.700 0.166 0.000 1.059 211 T CA -0.039 62.156 62.100 0.159 0.000 1.137 211 T CB -0.253 68.718 68.868 0.172 0.000 0.879 211 T HN -0.074 nan 8.240 nan 0.000 0.467 212 F N 4.042 123.919 119.950 -0.121 0.000 2.646 212 F HA 0.232 4.760 4.527 0.000 0.000 0.363 212 F C -1.714 173.919 175.800 -0.279 0.000 1.143 212 F CA -2.315 55.509 58.000 -0.294 0.000 1.356 212 F CB -0.167 38.683 39.000 -0.249 0.000 1.055 212 F HN 0.114 nan 8.300 nan 0.000 0.606 213 P HA 0.198 nan 4.420 nan 0.000 0.276 213 P C 0.534 177.807 177.300 -0.044 0.000 1.243 213 P CA 0.530 63.548 63.100 -0.136 0.000 0.768 213 P CB 1.132 32.735 31.700 -0.162 0.000 0.856 214 G N 3.138 111.937 108.800 -0.002 0.000 2.176 214 G HA2 -0.222 3.738 3.960 0.001 0.000 0.253 214 G HA3 -0.222 3.738 3.960 0.001 0.000 0.253 214 G C 0.008 174.930 174.900 0.037 0.000 0.979 214 G CA -0.247 44.866 45.100 0.021 0.000 0.641 214 G HN 0.524 nan 8.290 nan 0.000 0.530 215 I N 1.551 122.142 120.570 0.035 0.000 2.362 215 I HA 0.608 4.778 4.170 0.001 0.000 0.289 215 I C 0.966 177.106 176.117 0.040 0.000 0.994 215 I CA -0.253 61.064 61.300 0.027 0.000 1.158 215 I CB 1.546 39.525 38.000 -0.036 0.000 1.315 215 I HN 0.164 nan 8.210 nan 0.000 0.451 216 G N 4.261 113.105 108.800 0.073 0.000 2.887 216 G HA2 0.346 4.307 3.960 0.001 0.000 0.277 216 G HA3 0.346 4.307 3.960 0.001 0.000 0.277 216 G C 0.528 175.484 174.900 0.092 0.000 1.346 216 G CA -0.568 44.583 45.100 0.085 0.000 1.058 216 G HN 0.636 nan 8.290 nan 0.000 0.535 217 R N -1.421 119.140 120.500 0.101 0.000 2.083 217 R HA -0.144 4.196 4.340 0.001 0.000 0.237 217 R C 2.131 178.496 176.300 0.109 0.000 1.137 217 R CA 2.084 58.237 56.100 0.089 0.000 0.951 217 R CB -0.365 29.991 30.300 0.092 0.000 0.851 217 R HN 0.636 nan 8.270 nan 0.000 0.434 218 W N 1.048 122.370 121.300 0.037 0.000 2.338 218 W HA -0.177 4.483 4.660 0.000 0.000 0.304 218 W C 1.867 178.433 176.519 0.079 0.000 1.212 218 W CA 2.263 59.639 57.345 0.052 0.000 1.264 218 W CB -0.403 29.081 29.460 0.040 0.000 1.142 218 W HN 0.034 nan 8.180 nan 0.000 0.512 219 T N 0.384 115.047 114.554 0.182 0.000 2.777 219 T HA -0.154 4.196 4.350 0.001 0.000 0.266 219 T C 1.978 176.614 174.700 -0.106 0.000 1.040 219 T CA 1.878 63.999 62.100 0.035 0.000 1.141 219 T CB -0.999 67.966 68.868 0.161 0.000 0.868 219 T HN 0.243 nan 8.240 nan 0.000 0.444 220 A N 2.236 125.004 122.820 -0.086 0.000 1.858 220 A HA -0.175 4.145 4.320 0.001 0.000 0.216 220 A C 2.183 179.686 177.584 -0.135 0.000 1.190 220 A CA 1.875 53.845 52.037 -0.111 0.000 0.617 220 A CB -1.016 17.942 19.000 -0.071 0.000 0.827 220 A HN 0.596 nan 8.150 nan 0.000 0.443 221 N N -1.879 116.731 118.700 -0.151 0.000 2.036 221 N HA -0.254 4.487 4.740 0.001 0.000 0.195 221 N C 1.816 177.162 175.510 -0.273 0.000 1.037 221 N CA 1.869 54.809 53.050 -0.183 0.000 0.855 221 N CB -0.348 38.027 38.487 -0.187 0.000 1.033 221 N HN 0.589 nan 8.380 nan 0.000 0.423 222 Y N 0.840 120.808 120.300 -0.553 0.000 2.224 222 Y HA -0.208 4.342 4.550 0.000 0.000 0.289 222 Y C 2.108 177.783 175.900 -0.375 0.000 1.146 222 Y CA 1.177 58.941 58.100 -0.559 0.000 1.182 222 Y CB -0.510 37.372 38.460 -0.962 0.000 0.983 222 Y HN 0.065 nan 8.280 nan 0.000 0.524 223 F N 0.326 119.979 119.950 -0.495 0.000 2.102 223 F HA -0.130 4.398 4.527 0.001 0.000 0.298 223 F C 2.327 177.668 175.800 -0.766 0.000 1.105 223 F CA 1.658 59.297 58.000 -0.601 0.000 1.239 223 F CB -0.962 37.696 39.000 -0.570 0.000 0.991 223 F HN 0.027 nan 8.300 nan 0.000 0.474 224 A N 0.732 123.091 122.820 -0.769 0.000 1.908 224 A HA -0.203 4.118 4.320 0.001 0.000 0.218 224 A C 2.308 179.620 177.584 -0.454 0.000 1.181 224 A CA 1.879 53.499 52.037 -0.696 0.000 0.627 224 A CB -1.384 17.530 19.000 -0.142 0.000 0.818 224 A HN 0.595 nan 8.150 nan 0.000 0.445 225 L N -1.189 119.771 121.223 -0.438 0.000 2.017 225 L HA -0.179 4.161 4.340 0.001 0.000 0.208 225 L C 2.645 179.239 176.870 -0.461 0.000 1.073 225 L CA 1.691 56.294 54.840 -0.395 0.000 0.745 225 L CB -0.157 41.666 42.059 -0.394 0.000 0.894 225 L HN 0.287 nan 8.230 nan 0.000 0.432 226 R N -1.043 119.078 120.500 -0.631 0.000 2.146 226 R HA 0.122 4.463 4.340 0.001 0.000 0.206 226 R C 2.113 178.082 176.300 -0.551 0.000 1.049 226 R CA 0.910 56.673 56.100 -0.562 0.000 1.029 226 R CB -0.601 29.315 30.300 -0.641 0.000 0.949 226 R HN 0.481 nan 8.270 nan 0.000 0.471 227 G N -0.074 108.219 108.800 -0.845 0.000 2.403 227 G HA2 -0.176 3.784 3.960 0.001 0.000 0.216 227 G HA3 -0.176 3.784 3.960 0.001 0.000 0.216 227 G C 0.729 175.252 174.900 -0.627 0.000 1.154 227 G CA 0.191 44.703 45.100 -0.979 0.000 0.784 227 G HN 0.260 nan 8.290 nan 0.000 0.538 228 W N -0.661 120.291 121.300 -0.581 0.000 3.058 228 W HA 0.338 4.998 4.660 0.001 0.000 0.306 228 W C 0.870 177.229 176.519 -0.266 0.000 1.188 228 W CA -0.347 56.786 57.345 -0.353 0.000 1.651 228 W CB -0.104 29.178 29.460 -0.297 0.000 1.051 228 W HN 0.254 nan 8.180 nan 0.000 0.592 229 Q N -0.837 118.890 119.800 -0.121 0.000 2.487 229 Q HA -0.158 4.183 4.340 0.001 0.000 0.279 229 Q C 0.267 176.217 176.000 -0.084 0.000 1.228 229 Q CA 0.935 56.653 55.803 -0.143 0.000 0.873 229 Q CB -2.173 26.500 28.738 -0.110 0.000 1.260 229 Q HN 0.138 nan 8.270 nan 0.000 0.471 230 A N 0.523 123.316 122.820 -0.045 0.000 2.524 230 A HA 0.199 4.520 4.320 0.001 0.000 0.250 230 A C 1.016 178.555 177.584 -0.075 0.000 1.078 230 A CA 0.100 52.132 52.037 -0.007 0.000 0.761 230 A CB 0.430 19.465 19.000 0.059 0.000 1.012 230 A HN 0.169 nan 8.150 nan 0.000 0.500 231 K N 1.247 121.635 120.400 -0.021 0.000 2.400 231 K HA 0.013 4.333 4.320 0.001 0.000 0.194 231 K C -0.118 176.501 176.600 0.032 0.000 1.033 231 K CA 0.720 57.008 56.287 0.002 0.000 1.021 231 K CB 0.216 32.901 32.500 0.307 0.000 0.808 231 K HN 0.747 nan 8.250 nan 0.000 0.505 232 D N 0.959 121.356 120.400 -0.005 0.000 2.980 232 D HA 0.051 4.691 4.640 0.001 0.000 0.333 232 D C -0.959 175.357 176.300 0.026 0.000 1.356 232 D CA -0.310 53.694 54.000 0.006 0.000 0.847 232 D CB 0.332 41.091 40.800 -0.069 0.000 1.122 232 D HN -0.134 nan 8.370 nan 0.000 0.475 233 V N -1.765 118.156 119.914 0.011 0.000 2.628 233 V HA 0.729 4.849 4.120 0.001 0.000 0.306 233 V C -0.638 175.492 176.094 0.059 0.000 1.045 233 V CA -0.897 61.416 62.300 0.022 0.000 0.905 233 V CB 1.634 33.429 31.823 -0.046 0.000 0.997 233 V HN -0.020 nan 8.190 nan 0.000 0.436 234 F N 3.351 123.254 119.950 -0.079 0.000 2.598 234 F HA 0.830 5.357 4.527 0.000 0.000 0.327 234 F C -0.596 175.137 175.800 -0.111 0.000 1.057 234 F CA -1.210 56.732 58.000 -0.096 0.000 0.957 234 F CB 2.288 41.277 39.000 -0.019 0.000 1.278 234 F HN 0.448 nan 8.300 nan 0.000 0.484 235 L N 5.961 126.918 121.223 -0.442 0.000 2.506 235 L HA 0.367 4.708 4.340 0.001 0.000 0.247 235 L C -1.784 175.087 176.870 0.001 0.000 1.141 235 L CA -1.275 53.453 54.840 -0.187 0.000 0.973 235 L CB 0.781 42.690 42.059 -0.250 0.000 1.319 235 L HN 0.349 nan 8.230 nan 0.000 0.455 236 P HA -0.126 nan 4.420 nan 0.000 0.225 236 P C 0.150 177.545 177.300 0.158 0.000 1.148 236 P CA 1.160 64.356 63.100 0.160 0.000 0.779 236 P CB 0.501 32.278 31.700 0.129 0.000 0.780 237 D N -0.412 120.121 120.400 0.222 0.000 2.349 237 D HA 0.019 4.660 4.640 0.001 0.000 0.214 237 D C 0.324 176.804 176.300 0.300 0.000 1.063 237 D CA 0.116 54.264 54.000 0.248 0.000 0.847 237 D CB -0.003 40.961 40.800 0.273 0.000 0.933 237 D HN 0.255 nan 8.370 nan 0.000 0.513 238 D N -0.212 120.426 120.400 0.398 0.000 2.382 238 D HA -0.112 4.528 4.640 0.001 0.000 0.245 238 D C 1.219 177.692 176.300 0.287 0.000 1.120 238 D CA -0.289 53.959 54.000 0.415 0.000 0.890 238 D CB 0.930 42.104 40.800 0.623 0.000 1.201 238 D HN -0.157 nan 8.370 nan 0.000 0.433 239 Y N 3.719 124.037 120.300 0.030 0.000 2.030 239 Y HA -0.212 4.338 4.550 0.001 0.000 0.274 239 Y C 1.670 177.628 175.900 0.097 0.000 1.153 239 Y CA 1.688 59.790 58.100 0.004 0.000 1.115 239 Y CB -0.770 37.629 38.460 -0.101 0.000 0.969 239 Y HN 0.539 nan 8.280 nan 0.000 0.488 240 L N 0.115 121.361 121.223 0.037 0.000 2.046 240 L HA -0.189 4.152 4.340 0.001 0.000 0.208 240 L C 2.238 179.214 176.870 0.177 0.000 1.077 240 L CA 1.512 56.333 54.840 -0.032 0.000 0.747 240 L CB -1.092 40.983 42.059 0.027 0.000 0.896 240 L HN 0.313 nan 8.230 nan 0.000 0.432 241 I N -0.148 120.628 120.570 0.343 0.000 2.208 241 I HA -0.318 3.853 4.170 0.001 0.000 0.245 241 I C 2.437 178.799 176.117 0.409 0.000 1.097 241 I CA 1.383 62.910 61.300 0.379 0.000 1.363 241 I CB -1.227 36.931 38.000 0.265 0.000 1.051 241 I HN 0.361 nan 8.210 nan 0.000 0.413 242 K N 0.368 120.925 120.400 0.261 0.000 2.103 242 K HA -0.206 4.115 4.320 0.001 0.000 0.207 242 K C 2.039 178.758 176.600 0.199 0.000 1.048 242 K CA 1.284 57.705 56.287 0.223 0.000 0.930 242 K CB -0.159 32.433 32.500 0.153 0.000 0.716 242 K HN 0.508 nan 8.250 nan 0.000 0.444 243 Q N 0.030 119.890 119.800 0.101 0.000 2.172 243 Q HA -0.048 4.293 4.340 0.001 0.000 0.200 243 Q C 1.989 178.052 176.000 0.106 0.000 0.964 243 Q CA 0.709 56.538 55.803 0.044 0.000 0.855 243 Q CB 0.062 28.749 28.738 -0.086 0.000 0.918 243 Q HN 0.207 nan 8.270 nan 0.000 0.444 244 R N 0.016 120.632 120.500 0.193 0.000 2.148 244 R HA -0.008 4.333 4.340 0.001 0.000 0.223 244 R C 0.227 176.546 176.300 0.031 0.000 1.088 244 R CA 0.714 56.918 56.100 0.174 0.000 0.985 244 R CB 0.161 30.601 30.300 0.234 0.000 0.880 244 R HN 0.179 nan 8.270 nan 0.000 0.451 245 F N 1.398 121.472 119.950 0.206 0.000 2.438 245 F HA 0.347 4.874 4.527 0.001 0.000 0.315 245 F C -2.132 173.710 175.800 0.068 0.000 1.258 245 F CA -3.043 55.036 58.000 0.132 0.000 1.180 245 F CB 0.652 39.730 39.000 0.130 0.000 1.412 245 F HN -0.275 nan 8.300 nan 0.000 0.544 246 P HA 0.031 nan 4.420 nan 0.000 0.257 246 P C 1.049 178.405 177.300 0.094 0.000 1.162 246 P CA 1.396 64.552 63.100 0.092 0.000 0.762 246 P CB 0.476 32.196 31.700 0.033 0.000 0.753 247 G N 2.460 111.313 108.800 0.088 0.000 2.220 247 G HA2 -0.321 3.639 3.960 0.001 0.000 0.269 247 G HA3 -0.321 3.639 3.960 0.001 0.000 0.269 247 G C 0.262 175.212 174.900 0.084 0.000 0.977 247 G CA 0.009 45.154 45.100 0.074 0.000 0.634 247 G HN 0.464 nan 8.290 nan 0.000 0.539 248 M N 1.857 121.527 119.600 0.117 0.000 2.250 248 M HA 0.423 4.903 4.480 0.001 0.000 0.344 248 M C 1.230 177.577 176.300 0.078 0.000 1.150 248 M CA 0.353 55.715 55.300 0.103 0.000 1.147 248 M CB 0.969 33.653 32.600 0.140 0.000 1.498 248 M HN 0.383 nan 8.290 nan 0.000 0.461 249 T N -0.891 113.695 114.554 0.053 0.000 2.899 249 T HA 0.310 4.660 4.350 0.001 0.000 0.284 249 T C -2.184 172.531 174.700 0.026 0.000 1.004 249 T CA -1.776 60.350 62.100 0.043 0.000 1.043 249 T CB 0.931 69.821 68.868 0.037 0.000 1.013 249 T HN 0.356 nan 8.240 nan 0.000 0.518 250 P HA -0.184 nan 4.420 nan 0.000 0.217 250 P C 1.670 178.975 177.300 0.009 0.000 1.158 250 P CA 1.961 65.080 63.100 0.031 0.000 0.887 250 P CB -0.286 31.445 31.700 0.053 0.000 0.792 251 A N -0.911 121.917 122.820 0.013 0.000 1.933 251 A HA -0.258 4.062 4.320 0.001 0.000 0.218 251 A C 2.237 179.816 177.584 -0.007 0.000 1.175 251 A CA 1.616 53.655 52.037 0.005 0.000 0.628 251 A CB -1.198 17.808 19.000 0.011 0.000 0.814 251 A HN 0.215 nan 8.150 nan 0.000 0.444 252 Q N -0.390 119.409 119.800 -0.001 0.000 2.016 252 Q HA -0.105 4.235 4.340 0.001 0.000 0.200 252 Q C 2.082 178.066 176.000 -0.026 0.000 0.978 252 Q CA 1.597 57.406 55.803 0.011 0.000 0.833 252 Q CB -0.356 28.404 28.738 0.037 0.000 0.895 252 Q HN 0.720 nan 8.270 nan 0.000 0.427 253 I N 0.532 121.031 120.570 -0.119 0.000 2.118 253 I HA -0.367 3.803 4.170 0.001 0.000 0.241 253 I C 2.686 178.645 176.117 -0.265 0.000 1.070 253 I CA 1.533 62.607 61.300 -0.378 0.000 1.327 253 I CB -0.391 37.342 38.000 -0.446 0.000 1.034 253 I HN 0.209 nan 8.210 nan 0.000 0.405 254 R N 0.801 121.224 120.500 -0.129 0.000 2.096 254 R HA -0.162 4.178 4.340 0.001 0.000 0.235 254 R C 2.566 178.806 176.300 -0.100 0.000 1.127 254 R CA 1.222 57.266 56.100 -0.094 0.000 0.968 254 R CB -0.149 30.138 30.300 -0.021 0.000 0.861 254 R HN 0.209 nan 8.270 nan 0.000 0.440 255 R N -0.469 119.994 120.500 -0.062 0.000 2.073 255 R HA -0.199 4.141 4.340 0.001 0.000 0.234 255 R C 2.133 178.377 176.300 -0.093 0.000 1.134 255 R CA 1.857 57.921 56.100 -0.061 0.000 0.952 255 R CB -0.760 29.524 30.300 -0.025 0.000 0.850 255 R HN 0.337 nan 8.270 nan 0.000 0.433 256 Y N 0.954 121.138 120.300 -0.193 0.000 2.128 256 Y HA -0.231 4.320 4.550 0.000 0.000 0.284 256 Y C 2.122 177.748 175.900 -0.456 0.000 1.154 256 Y CA 1.707 59.667 58.100 -0.233 0.000 1.149 256 Y CB -0.477 37.947 38.460 -0.061 0.000 0.976 256 Y HN 0.125 nan 8.280 nan 0.000 0.505 257 A N 0.189 122.871 122.820 -0.230 0.000 2.234 257 A HA -0.174 4.146 4.320 0.001 0.000 0.216 257 A C 1.872 179.276 177.584 -0.299 0.000 1.167 257 A CA 1.546 53.340 52.037 -0.405 0.000 0.698 257 A CB -0.730 17.736 19.000 -0.890 0.000 0.779 257 A HN 0.698 nan 8.150 nan 0.000 0.475 258 E N -0.130 119.893 120.200 -0.295 0.000 2.418 258 E HA -0.177 4.173 4.350 0.001 0.000 0.197 258 E C 1.871 178.310 176.600 -0.268 0.000 1.026 258 E CA 0.876 57.150 56.400 -0.211 0.000 0.862 258 E CB -0.172 29.424 29.700 -0.174 0.000 0.799 258 E HN 0.875 nan 8.360 nan 0.000 0.518 259 R N 0.224 120.417 120.500 -0.511 0.000 2.307 259 R HA -0.045 4.295 4.340 0.001 0.000 0.199 259 R C 0.876 176.933 176.300 -0.404 0.000 1.000 259 R CA 0.521 56.283 56.100 -0.564 0.000 1.023 259 R CB -0.004 29.764 30.300 -0.886 0.000 0.908 259 R HN 0.191 nan 8.270 nan 0.000 0.473 260 W N 1.881 123.148 121.300 -0.055 0.000 3.008 260 W HA 0.319 4.980 4.660 0.001 0.000 0.355 260 W C 0.103 176.624 176.519 0.002 0.000 1.095 260 W CA -1.193 56.160 57.345 0.014 0.000 1.738 260 W CB 0.021 29.518 29.460 0.061 0.000 1.091 260 W HN -0.004 nan 8.180 nan 0.000 0.574 261 K N 3.540 124.000 120.400 0.100 0.000 2.469 261 K HA -0.064 4.256 4.320 0.001 0.000 0.274 261 K C -1.294 175.231 176.600 -0.126 0.000 0.983 261 K CA -0.217 56.050 56.287 -0.033 0.000 0.974 261 K CB 1.158 33.612 32.500 -0.077 0.000 0.913 261 K HN -0.223 nan 8.250 nan 0.000 0.493 262 P HA 0.099 nan 4.420 nan 0.000 0.254 262 P C -1.123 175.772 177.300 -0.675 0.000 1.620 262 P CA -0.122 62.638 63.100 -0.566 0.000 1.050 262 P CB -0.241 31.016 31.700 -0.739 0.000 1.539 263 W N -0.245 121.142 121.300 0.145 0.000 2.145 263 W HA 0.449 5.109 4.660 0.001 0.000 0.370 263 W C 1.572 178.195 176.519 0.174 0.000 0.850 263 W CA -0.649 56.813 57.345 0.196 0.000 2.615 263 W CB 0.226 29.833 29.460 0.246 0.000 1.376 263 W HN -0.146 nan 8.180 nan 0.000 0.654 264 R N 0.035 120.708 120.500 0.288 0.000 2.159 264 R HA -0.144 4.197 4.340 0.001 0.000 0.237 264 R C 1.998 178.442 176.300 0.240 0.000 1.131 264 R CA 1.760 58.055 56.100 0.326 0.000 0.982 264 R CB -0.123 30.357 30.300 0.300 0.000 0.868 264 R HN 0.092 nan 8.270 nan 0.000 0.453 265 S N -0.391 115.348 115.700 0.065 0.000 2.368 265 S HA -0.121 4.349 4.470 0.001 0.000 0.224 265 S C 1.430 175.889 174.600 -0.235 0.000 1.029 265 S CA 1.092 59.190 58.200 -0.170 0.000 0.988 265 S CB -0.201 62.811 63.200 -0.314 0.000 0.838 265 S HN 0.327 nan 8.310 nan 0.000 0.462 266 Y N 1.735 122.044 120.300 0.015 0.000 2.263 266 Y HA 0.028 4.578 4.550 0.001 0.000 0.292 266 Y C 2.626 178.501 175.900 -0.040 0.000 1.130 266 Y CA 0.354 58.423 58.100 -0.051 0.000 1.179 266 Y CB -0.960 37.474 38.460 -0.044 0.000 0.998 266 Y HN 0.243 nan 8.280 nan 0.000 0.532 267 A N 0.116 122.968 122.820 0.054 0.000 1.917 267 A HA -0.238 4.083 4.320 0.001 0.000 0.219 267 A C 2.251 179.718 177.584 -0.196 0.000 1.182 267 A CA 1.935 53.801 52.037 -0.285 0.000 0.633 267 A CB -1.194 17.515 19.000 -0.486 0.000 0.819 267 A HN 0.469 nan 8.150 nan 0.000 0.448 268 L N -0.421 120.732 121.223 -0.117 0.000 2.046 268 L HA -0.123 4.217 4.340 0.001 0.000 0.208 268 L C 2.297 178.943 176.870 -0.373 0.000 1.077 268 L CA 1.754 56.292 54.840 -0.503 0.000 0.747 268 L CB -0.302 41.248 42.059 -0.848 0.000 0.896 268 L HN 0.409 nan 8.230 nan 0.000 0.432 269 L N -1.375 119.729 121.223 -0.198 0.000 2.141 269 L HA -0.211 4.129 4.340 0.001 0.000 0.209 269 L C 2.403 179.284 176.870 0.018 0.000 1.094 269 L CA 1.138 55.990 54.840 0.019 0.000 0.763 269 L CB -0.665 41.314 42.059 -0.133 0.000 0.908 269 L HN 0.391 nan 8.230 nan 0.000 0.437 270 H N -0.563 118.428 119.070 -0.132 0.000 2.363 270 H HA -0.058 4.498 4.556 0.001 0.000 0.301 270 H C 2.295 177.545 175.328 -0.130 0.000 1.074 270 H CA 1.500 57.451 56.048 -0.162 0.000 1.354 270 H CB 0.135 29.739 29.762 -0.263 0.000 1.397 270 H HN 0.177 nan 8.280 nan 0.000 0.516 271 I N -0.840 119.638 120.570 -0.154 0.000 2.315 271 I HA -0.276 3.894 4.170 0.001 0.000 0.248 271 I C 1.767 177.908 176.117 0.040 0.000 1.117 271 I CA 0.558 61.660 61.300 -0.331 0.000 1.404 271 I CB -0.149 37.511 38.000 -0.568 0.000 1.071 271 I HN 0.401 nan 8.210 nan 0.000 0.419 272 W N 0.796 122.078 121.300 -0.031 0.000 2.358 272 W HA -0.175 4.485 4.660 0.001 0.000 0.303 272 W C 1.428 177.906 176.519 -0.068 0.000 1.208 272 W CA 0.920 58.272 57.345 0.012 0.000 1.274 272 W CB -0.734 28.835 29.460 0.182 0.000 1.138 272 W HN 0.121 nan 8.180 nan 0.000 0.515 273 Y N -0.201 120.276 120.300 0.294 0.000 2.882 273 Y HA 0.239 4.789 4.550 0.000 0.000 0.361 273 Y C 0.056 176.050 175.900 0.156 0.000 1.058 273 Y CA 0.296 58.540 58.100 0.240 0.000 1.575 273 Y CB -0.262 38.428 38.460 0.382 0.000 1.383 273 Y HN -0.380 nan 8.280 nan 0.000 0.515 274 T N 0.323 114.987 114.554 0.183 0.000 3.198 274 T HA 0.098 4.448 4.350 0.001 0.000 0.352 274 T C -0.365 174.436 174.700 0.168 0.000 1.197 274 T CA -0.713 61.496 62.100 0.181 0.000 1.427 274 T CB 0.329 69.320 68.868 0.204 0.000 0.983 274 T HN 0.074 nan 8.240 nan 0.000 0.560 275 E N 1.285 121.552 120.200 0.111 0.000 2.465 275 E HA 0.239 4.589 4.350 0.001 0.000 0.260 275 E C 1.364 178.024 176.600 0.100 0.000 0.980 275 E CA 1.325 57.771 56.400 0.078 0.000 0.927 275 E CB 0.764 30.490 29.700 0.044 0.000 0.934 275 E HN 1.003 nan 8.360 nan 0.000 0.459 276 G N 3.695 112.548 108.800 0.088 0.000 2.159 276 G HA2 -0.296 3.665 3.960 0.001 0.000 0.256 276 G HA3 -0.296 3.665 3.960 0.001 0.000 0.256 276 G C 0.009 174.954 174.900 0.076 0.000 0.977 276 G CA 0.302 45.438 45.100 0.061 0.000 0.652 276 G HN 0.601 nan 8.290 nan 0.000 0.531 277 W N 2.172 123.456 121.300 -0.028 0.000 2.158 277 W HA 0.573 5.233 4.660 0.001 0.000 0.339 277 W C 0.561 177.017 176.519 -0.106 0.000 1.294 277 W CA 0.511 57.830 57.345 -0.042 0.000 1.231 277 W CB 0.496 29.940 29.460 -0.026 0.000 1.143 277 W HN 0.558 nan 8.180 nan 0.000 0.571 278 Q N 6.287 125.374 119.800 -1.188 0.000 2.377 278 Q HA 0.513 4.853 4.340 0.001 0.000 0.279 278 Q C -2.773 172.168 176.000 -1.765 0.000 1.049 278 Q CA -2.225 52.898 55.803 -1.132 0.000 0.825 278 Q CB 2.422 30.845 28.738 -0.524 0.000 1.401 278 Q HN 0.241 nan 8.270 nan 0.000 0.404 279 P HA 0.080 nan 4.420 nan 0.000 0.272 279 P C -0.743 176.387 177.300 -0.283 0.000 1.230 279 P CA -0.037 62.607 63.100 -0.761 0.000 0.788 279 P CB 0.863 32.206 31.700 -0.595 0.000 0.949 280 D N 0.524 120.972 120.400 0.080 0.000 2.398 280 D HA 0.049 4.690 4.640 0.001 0.000 0.264 280 D C 1.083 177.431 176.300 0.080 0.000 1.263 280 D CA -0.089 53.950 54.000 0.067 0.000 1.037 280 D CB 0.502 41.371 40.800 0.115 0.000 1.101 280 D HN 0.395 nan 8.370 nan 0.000 0.551 281 E N -0.212 120.013 120.200 0.042 0.000 2.476 281 E HA 0.204 4.554 4.350 0.001 0.000 0.191 281 E C 0.383 177.010 176.600 0.045 0.000 1.064 281 E CA -0.333 56.087 56.400 0.032 0.000 0.866 281 E CB 0.390 30.094 29.700 0.007 0.000 0.952 281 E HN 0.299 nan 8.360 nan 0.000 0.492 282 A N 0.000 122.861 122.820 0.068 0.000 2.254 282 A HA 0.000 4.320 4.320 0.001 0.000 0.244 282 A CA 0.000 52.050 52.037 0.022 0.000 0.836 282 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486