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 2vsu_1_C DATA FIRST_RESID 6 DATA SEQUENCE GRWKTVKVEI EDGIAFVILN RPEKRNAMSP TLNREMIDVL ETLEQDPAAG DATA SEQUENCE VLVLTGAGEA WTAGMDLKEY FREVDAGPEI LQEKIRREAS QWQWKLLRMY DATA SEQUENCE AKPTIAMVNG WCFGGGFAPL VACDLAICAD EATFGLSEIN WGIPPGNLVS DATA SEQUENCE KAMADTVGHR QSLYYIMTGK TFGGQKAAEM GLVNESVPLA QLREVTIELA DATA SEQUENCE RNLLEKNPVV LRAAKHGFKR CRELTWEQNE DYLYAKLDQS RLLDTGGREQ DATA SEQUENCE G 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 6 G C 0.000 174.811 174.900 -0.148 0.000 0.946 6 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 7 R N -0.515 119.825 120.500 -0.267 0.000 2.090 7 R HA 0.117 4.457 4.340 0.001 0.000 0.228 7 R C 0.183 176.085 176.300 -0.665 0.000 1.110 7 R CA 0.762 56.502 56.100 -0.599 0.000 0.973 7 R CB 0.139 29.790 30.300 -1.081 0.000 0.869 7 R HN 0.278 nan 8.270 nan 0.000 0.440 8 W N 0.253 121.528 121.300 -0.042 0.000 2.761 8 W HA 0.234 4.894 4.660 0.001 0.000 0.340 8 W C 0.624 177.110 176.519 -0.055 0.000 1.072 8 W CA -1.081 56.230 57.345 -0.056 0.000 1.215 8 W CB 1.625 31.038 29.460 -0.078 0.000 1.420 8 W HN -0.087 nan 8.180 nan 0.000 0.519 9 K N 0.691 121.194 120.400 0.173 0.000 2.031 9 K HA -0.140 4.181 4.320 0.001 0.000 0.205 9 K C 1.663 178.296 176.600 0.056 0.000 1.049 9 K CA 2.327 58.659 56.287 0.075 0.000 0.939 9 K CB -0.223 32.306 32.500 0.047 0.000 0.717 9 K HN 0.396 nan 8.250 nan 0.000 0.438 10 T N -2.467 112.115 114.554 0.047 0.000 3.085 10 T HA 0.347 4.698 4.350 0.001 0.000 0.264 10 T C -0.285 174.373 174.700 -0.070 0.000 1.019 10 T CA -0.552 61.532 62.100 -0.026 0.000 0.910 10 T CB 0.309 69.135 68.868 -0.069 0.000 1.059 10 T HN -0.110 nan 8.240 nan 0.000 0.542 11 V N 0.696 120.600 119.914 -0.018 0.000 2.851 11 V HA 0.499 4.620 4.120 0.001 0.000 0.307 11 V C -0.977 175.159 176.094 0.071 0.000 1.129 11 V CA -1.210 61.039 62.300 -0.085 0.000 0.932 11 V CB 2.514 34.138 31.823 -0.331 0.000 1.024 11 V HN 0.167 nan 8.190 nan 0.000 0.426 12 K N 2.267 122.692 120.400 0.042 0.000 2.207 12 K HA 0.842 5.162 4.320 0.001 0.000 0.255 12 K C -1.437 175.227 176.600 0.108 0.000 0.941 12 K CA -0.719 55.634 56.287 0.111 0.000 0.825 12 K CB 2.535 35.074 32.500 0.066 0.000 1.119 12 K HN 0.455 nan 8.250 nan 0.000 0.430 13 V N 2.862 122.884 119.914 0.181 0.000 2.540 13 V HA 0.302 4.423 4.120 0.001 0.000 0.302 13 V C -0.731 175.459 176.094 0.160 0.000 1.035 13 V CA -0.842 61.558 62.300 0.166 0.000 0.873 13 V CB 1.784 33.736 31.823 0.215 0.000 0.992 13 V HN 0.755 nan 8.190 nan 0.000 0.428 14 E N 5.223 125.528 120.200 0.176 0.000 2.224 14 E HA 0.600 4.951 4.350 0.001 0.000 0.265 14 E C -1.396 175.336 176.600 0.221 0.000 0.878 14 E CA -0.619 55.879 56.400 0.162 0.000 0.759 14 E CB 2.942 32.706 29.700 0.107 0.000 1.164 14 E HN 0.520 nan 8.360 nan 0.000 0.414 15 I N 2.090 122.757 120.570 0.162 0.000 2.355 15 I HA 0.353 4.524 4.170 0.001 0.000 0.288 15 I C 0.037 176.237 176.117 0.138 0.000 0.999 15 I CA -0.284 61.108 61.300 0.155 0.000 1.163 15 I CB 1.554 39.620 38.000 0.109 0.000 1.316 15 I HN 0.636 nan 8.210 nan 0.000 0.454 16 E N 4.283 124.587 120.200 0.174 0.000 2.218 16 E HA 0.323 4.674 4.350 0.001 0.000 0.263 16 E C -0.236 176.436 176.600 0.120 0.000 0.879 16 E CA -0.789 55.693 56.400 0.137 0.000 0.762 16 E CB 1.042 30.833 29.700 0.151 0.000 1.166 16 E HN 0.720 nan 8.360 nan 0.000 0.415 17 D N 1.618 122.065 120.400 0.080 0.000 2.702 17 D HA -0.238 4.403 4.640 0.001 0.000 0.233 17 D C 1.189 177.521 176.300 0.053 0.000 1.164 17 D CA 2.563 56.599 54.000 0.060 0.000 0.638 17 D CB -1.359 39.475 40.800 0.058 0.000 1.041 17 D HN 1.918 nan 8.370 nan 0.000 0.422 18 G N -0.990 107.842 108.800 0.054 0.000 2.195 18 G HA2 -0.324 3.637 3.960 0.001 0.000 0.246 18 G HA3 -0.324 3.637 3.960 0.001 0.000 0.246 18 G C 0.349 175.266 174.900 0.029 0.000 0.984 18 G CA 0.138 45.261 45.100 0.039 0.000 0.633 18 G HN 0.509 nan 8.290 nan 0.000 0.525 19 I N 1.823 122.414 120.570 0.035 0.000 2.304 19 I HA 0.574 4.745 4.170 0.001 0.000 0.291 19 I C 0.737 176.848 176.117 -0.009 0.000 1.018 19 I CA -0.271 61.007 61.300 -0.037 0.000 1.260 19 I CB 1.715 39.666 38.000 -0.082 0.000 1.390 19 I HN 0.246 nan 8.210 nan 0.000 0.475 20 A N 7.520 130.308 122.820 -0.053 0.000 2.366 20 A HA 0.516 4.836 4.320 0.001 0.000 0.322 20 A C -0.556 176.983 177.584 -0.075 0.000 1.397 20 A CA -0.327 51.719 52.037 0.015 0.000 0.984 20 A CB -0.384 18.643 19.000 0.046 0.000 1.149 20 A HN 0.547 nan 8.150 nan 0.000 0.540 21 F N 2.520 122.494 119.950 0.040 0.000 2.466 21 F HA 0.258 4.786 4.527 0.002 0.000 0.363 21 F C 0.443 176.250 175.800 0.012 0.000 1.109 21 F CA 0.306 58.326 58.000 0.033 0.000 1.161 21 F CB 1.050 40.070 39.000 0.034 0.000 1.117 21 F HN 0.261 nan 8.300 nan 0.000 0.539 22 V N 6.576 126.547 119.914 0.095 0.000 2.348 22 V HA 0.268 4.389 4.120 0.001 0.000 0.270 22 V C 0.150 176.244 176.094 0.000 0.000 1.037 22 V CA -0.510 61.789 62.300 -0.002 0.000 0.872 22 V CB 0.658 32.421 31.823 -0.100 0.000 1.002 22 V HN 0.461 nan 8.190 nan 0.000 0.464 23 I N 6.073 126.638 120.570 -0.008 0.000 2.359 23 I HA 0.335 4.505 4.170 0.001 0.000 0.284 23 I C 0.020 176.080 176.117 -0.095 0.000 1.018 23 I CA -0.378 60.913 61.300 -0.014 0.000 1.173 23 I CB 1.236 39.255 38.000 0.032 0.000 1.326 23 I HN 0.371 nan 8.210 nan 0.000 0.462 24 L N 6.288 127.411 121.223 -0.167 0.000 2.559 24 L HA 0.045 4.385 4.340 0.001 0.000 0.274 24 L C 0.812 177.607 176.870 -0.124 0.000 1.205 24 L CA 0.568 55.282 54.840 -0.211 0.000 0.907 24 L CB -0.090 41.797 42.059 -0.286 0.000 1.153 24 L HN 0.722 nan 8.230 nan 0.000 0.490 25 N N 3.755 122.392 118.700 -0.105 0.000 2.679 25 N HA 0.225 4.966 4.740 0.001 0.000 0.302 25 N C -0.415 175.069 175.510 -0.043 0.000 1.941 25 N CA -0.358 52.661 53.050 -0.052 0.000 0.875 25 N CB 0.382 38.852 38.487 -0.027 0.000 1.278 25 N HN 0.597 nan 8.380 nan 0.000 0.490 26 R N 1.074 121.546 120.500 -0.047 0.000 2.881 26 R HA 0.230 4.571 4.340 0.001 0.000 0.331 26 R C -1.770 174.519 176.300 -0.018 0.000 1.207 26 R CA -1.317 54.764 56.100 -0.032 0.000 1.265 26 R CB 0.993 31.268 30.300 -0.041 0.000 1.351 26 R HN 0.331 nan 8.270 nan 0.000 0.613 27 P HA -0.201 nan 4.420 nan 0.000 0.216 27 P C 0.292 177.599 177.300 0.011 0.000 1.150 27 P CA 1.445 64.553 63.100 0.013 0.000 0.843 27 P CB 0.411 32.122 31.700 0.019 0.000 0.787 28 E N 0.456 120.657 120.200 0.000 0.000 2.331 28 E HA -0.116 4.235 4.350 0.001 0.000 0.199 28 E C 1.887 178.476 176.600 -0.019 0.000 1.008 28 E CA 1.849 58.246 56.400 -0.006 0.000 0.843 28 E CB -1.368 28.327 29.700 -0.009 0.000 0.761 28 E HN 0.381 nan 8.360 nan 0.000 0.507 29 K N 0.843 121.230 120.400 -0.022 0.000 2.478 29 K HA 0.283 4.604 4.320 0.001 0.000 0.205 29 K C 0.244 176.822 176.600 -0.037 0.000 1.033 29 K CA -0.060 56.204 56.287 -0.038 0.000 1.091 29 K CB -0.500 31.976 32.500 -0.039 0.000 0.844 29 K HN 0.119 nan 8.250 nan 0.000 0.507 30 R N 1.041 121.532 120.500 -0.014 0.000 3.525 30 R HA -0.174 4.167 4.340 0.001 0.000 0.276 30 R C -0.736 175.582 176.300 0.030 0.000 1.116 30 R CA 0.519 56.632 56.100 0.022 0.000 0.745 30 R CB -2.402 27.879 30.300 -0.033 0.000 1.185 30 R HN 0.705 nan 8.270 nan 0.000 0.454 31 N N -2.785 115.914 118.700 -0.002 0.000 2.725 31 N HA -0.213 4.528 4.740 0.001 0.000 0.249 31 N C 0.193 175.684 175.510 -0.032 0.000 1.103 31 N CA 1.429 54.457 53.050 -0.036 0.000 0.707 31 N CB -1.068 37.378 38.487 -0.069 0.000 1.043 31 N HN 0.656 nan 8.380 nan 0.000 0.553 32 A N 0.117 122.926 122.820 -0.020 0.000 2.520 32 A HA 0.308 4.628 4.320 0.001 0.000 0.235 32 A C 0.974 178.555 177.584 -0.005 0.000 1.065 32 A CA 0.224 52.255 52.037 -0.011 0.000 0.764 32 A CB 0.221 19.199 19.000 -0.036 0.000 1.002 32 A HN 0.308 nan 8.150 nan 0.000 0.502 33 M N 3.342 122.961 119.600 0.031 0.000 2.151 33 M HA 0.194 4.675 4.480 0.001 0.000 0.349 33 M C 0.531 176.868 176.300 0.061 0.000 1.284 33 M CA -0.010 55.334 55.300 0.074 0.000 1.173 33 M CB 0.394 33.107 32.600 0.189 0.000 1.469 33 M HN 0.807 nan 8.290 nan 0.000 0.439 34 S N 2.815 118.534 115.700 0.032 0.000 2.693 34 S HA 0.492 4.963 4.470 0.001 0.000 0.276 34 S C -2.137 172.496 174.600 0.055 0.000 1.192 34 S CA -1.337 56.884 58.200 0.035 0.000 0.994 34 S CB 0.873 64.075 63.200 0.004 0.000 1.012 34 S HN 0.333 nan 8.310 nan 0.000 0.550 35 P HA -0.077 nan 4.420 nan 0.000 0.216 35 P C 1.454 178.766 177.300 0.020 0.000 1.153 35 P CA 1.535 64.665 63.100 0.050 0.000 0.858 35 P CB -0.380 31.334 31.700 0.023 0.000 0.789 36 T N 0.139 114.694 114.554 0.002 0.000 2.635 36 T HA -0.207 4.143 4.350 0.001 0.000 0.267 36 T C 1.741 176.408 174.700 -0.054 0.000 1.040 36 T CA 1.318 63.409 62.100 -0.014 0.000 1.156 36 T CB -1.126 67.736 68.868 -0.011 0.000 0.863 36 T HN 0.077 nan 8.240 nan 0.000 0.430 37 L N 1.219 122.397 121.223 -0.074 0.000 2.042 37 L HA -0.196 4.145 4.340 0.001 0.000 0.210 37 L C 2.317 179.015 176.870 -0.287 0.000 1.076 37 L CA 1.546 56.279 54.840 -0.178 0.000 0.749 37 L CB -0.426 41.539 42.059 -0.156 0.000 0.893 37 L HN 0.175 nan 8.230 nan 0.000 0.432 38 N N 0.251 118.894 118.700 -0.095 0.000 2.043 38 N HA -0.213 4.528 4.740 0.001 0.000 0.193 38 N C 1.885 177.352 175.510 -0.072 0.000 1.037 38 N CA 1.667 54.730 53.050 0.021 0.000 0.851 38 N CB -0.395 38.256 38.487 0.273 0.000 1.027 38 N HN 0.382 nan 8.380 nan 0.000 0.422 39 R N 0.989 121.468 120.500 -0.036 0.000 2.081 39 R HA -0.051 4.290 4.340 0.001 0.000 0.235 39 R C 1.975 178.222 176.300 -0.088 0.000 1.131 39 R CA 1.102 57.185 56.100 -0.027 0.000 0.960 39 R CB -0.140 30.162 30.300 0.003 0.000 0.856 39 R HN 0.460 nan 8.270 nan 0.000 0.436 40 E N -0.176 119.928 120.200 -0.159 0.000 2.107 40 E HA -0.120 4.231 4.350 0.001 0.000 0.191 40 E C 2.007 178.279 176.600 -0.547 0.000 0.982 40 E CA 0.709 56.967 56.400 -0.236 0.000 0.809 40 E CB 0.062 29.660 29.700 -0.169 0.000 0.756 40 E HN 0.171 nan 8.360 nan 0.000 0.459 41 M N 0.445 119.646 119.600 -0.663 0.000 2.213 41 M HA -0.128 4.352 4.480 0.001 0.000 0.263 41 M C 2.194 178.232 176.300 -0.436 0.000 1.062 41 M CA 1.212 56.012 55.300 -0.833 0.000 1.105 41 M CB -0.628 30.963 32.600 -1.682 0.000 1.385 41 M HN 0.151 nan 8.290 nan 0.000 0.417 42 I N -0.033 120.407 120.570 -0.217 0.000 2.127 42 I HA -0.326 3.845 4.170 0.001 0.000 0.241 42 I C 2.169 178.253 176.117 -0.056 0.000 1.075 42 I CA 1.650 62.928 61.300 -0.038 0.000 1.334 42 I CB -0.541 37.473 38.000 0.023 0.000 1.040 42 I HN 0.230 nan 8.210 nan 0.000 0.405 43 D N 0.507 120.868 120.400 -0.065 0.000 2.123 43 D HA -0.148 4.493 4.640 0.001 0.000 0.196 43 D C 2.146 178.438 176.300 -0.012 0.000 0.992 43 D CA 1.141 55.174 54.000 0.055 0.000 0.833 43 D CB 0.062 41.008 40.800 0.244 0.000 0.954 43 D HN 0.084 nan 8.370 nan 0.000 0.455 44 V N 0.476 120.144 119.914 -0.409 0.000 2.261 44 V HA -0.230 3.891 4.120 0.001 0.000 0.246 44 V C 2.706 178.678 176.094 -0.204 0.000 1.047 44 V CA 1.349 63.285 62.300 -0.606 0.000 1.015 44 V CB -0.553 30.669 31.823 -1.001 0.000 0.642 44 V HN 0.304 nan 8.190 nan 0.000 0.446 45 L N -0.420 120.702 121.223 -0.168 0.000 2.046 45 L HA -0.216 4.125 4.340 0.001 0.000 0.208 45 L C 2.596 179.576 176.870 0.183 0.000 1.077 45 L CA 1.795 56.616 54.840 -0.031 0.000 0.747 45 L CB -0.668 41.345 42.059 -0.077 0.000 0.896 45 L HN 0.402 nan 8.230 nan 0.000 0.432 46 E N -0.547 119.727 120.200 0.124 0.000 2.072 46 E HA -0.167 4.184 4.350 0.001 0.000 0.191 46 E C 2.115 178.803 176.600 0.146 0.000 0.985 46 E CA 1.707 58.193 56.400 0.142 0.000 0.801 46 E CB -0.025 29.738 29.700 0.105 0.000 0.750 46 E HN 0.447 nan 8.360 nan 0.000 0.452 47 T N 1.509 116.158 114.554 0.159 0.000 2.643 47 T HA -0.120 4.230 4.350 0.001 0.000 0.264 47 T C 1.943 176.743 174.700 0.167 0.000 1.045 47 T CA 0.837 63.049 62.100 0.187 0.000 1.155 47 T CB -0.262 68.796 68.868 0.317 0.000 0.863 47 T HN 0.089 nan 8.240 nan 0.000 0.420 48 L N 0.856 122.184 121.223 0.174 0.000 2.187 48 L HA -0.105 4.236 4.340 0.001 0.000 0.213 48 L C 2.763 179.741 176.870 0.180 0.000 1.100 48 L CA 1.232 56.176 54.840 0.175 0.000 0.765 48 L CB -0.526 41.633 42.059 0.166 0.000 0.904 48 L HN 0.395 nan 8.230 nan 0.000 0.437 49 E N 0.119 120.441 120.200 0.202 0.000 2.118 49 E HA -0.259 4.092 4.350 0.001 0.000 0.195 49 E C 1.903 178.517 176.600 0.023 0.000 0.992 49 E CA 1.174 57.610 56.400 0.059 0.000 0.804 49 E CB 0.119 29.843 29.700 0.040 0.000 0.741 49 E HN 0.558 nan 8.360 nan 0.000 0.458 50 Q N -0.018 119.817 119.800 0.057 0.000 2.360 50 Q HA -0.014 4.327 4.340 0.001 0.000 0.202 50 Q C -0.315 175.712 176.000 0.045 0.000 0.915 50 Q CA -0.088 55.740 55.803 0.042 0.000 0.943 50 Q CB 0.502 29.269 28.738 0.050 0.000 1.064 50 Q HN 0.070 nan 8.270 nan 0.000 0.511 51 D N 1.569 122.005 120.400 0.060 0.000 2.393 51 D HA 0.057 4.698 4.640 0.001 0.000 0.232 51 D C -1.640 174.686 176.300 0.044 0.000 1.192 51 D CA -2.171 51.865 54.000 0.060 0.000 0.882 51 D CB 1.331 42.181 40.800 0.083 0.000 1.038 51 D HN 0.010 nan 8.370 nan 0.000 0.499 52 P HA -0.057 nan 4.420 nan 0.000 0.230 52 P C 0.801 178.117 177.300 0.026 0.000 1.158 52 P CA 0.360 63.473 63.100 0.023 0.000 0.769 52 P CB 0.343 32.054 31.700 0.018 0.000 0.807 53 A N -0.123 122.718 122.820 0.036 0.000 2.123 53 A HA 0.345 4.666 4.320 0.001 0.000 0.214 53 A C 1.469 179.079 177.584 0.044 0.000 1.152 53 A CA 0.544 52.604 52.037 0.038 0.000 0.728 53 A CB -0.577 18.449 19.000 0.044 0.000 0.814 53 A HN 0.272 nan 8.150 nan 0.000 0.464 54 A N -0.515 122.334 122.820 0.049 0.000 2.260 54 A HA 0.566 4.887 4.320 0.001 0.000 0.314 54 A C 0.967 178.577 177.584 0.043 0.000 1.257 54 A CA 0.080 52.149 52.037 0.054 0.000 0.871 54 A CB 0.669 19.715 19.000 0.077 0.000 1.166 54 A HN 0.559 nan 8.150 nan 0.000 0.522 55 G N 1.141 109.959 108.800 0.031 0.000 2.848 55 G HA2 0.432 4.392 3.960 0.001 0.000 0.213 55 G HA3 0.432 4.392 3.960 0.001 0.000 0.213 55 G C -0.076 174.838 174.900 0.023 0.000 1.101 55 G CA 0.342 45.455 45.100 0.021 0.000 0.778 55 G HN 0.717 nan 8.290 nan 0.000 0.536 56 V N 0.802 120.726 119.914 0.017 0.000 2.888 56 V HA 0.505 4.626 4.120 0.001 0.000 0.309 56 V C -1.309 174.776 176.094 -0.015 0.000 1.114 56 V CA -0.776 61.528 62.300 0.007 0.000 0.940 56 V CB 2.343 34.146 31.823 -0.033 0.000 1.021 56 V HN 0.038 nan 8.190 nan 0.000 0.426 57 L N 4.059 125.290 121.223 0.013 0.000 2.307 57 L HA 0.680 5.020 4.340 0.001 0.000 0.284 57 L C -0.351 176.464 176.870 -0.092 0.000 1.023 57 L CA -0.189 54.632 54.840 -0.032 0.000 0.810 57 L CB 1.935 43.999 42.059 0.010 0.000 1.231 57 L HN 0.439 nan 8.230 nan 0.000 0.423 58 V N 4.607 124.410 119.914 -0.185 0.000 2.350 58 V HA 0.379 4.500 4.120 0.001 0.000 0.285 58 V C -0.558 175.534 176.094 -0.002 0.000 1.014 58 V CA -0.652 61.549 62.300 -0.164 0.000 0.831 58 V CB 1.672 33.219 31.823 -0.460 0.000 1.000 58 V HN 0.471 nan 8.190 nan 0.000 0.433 59 L N 5.557 126.853 121.223 0.121 0.000 2.257 59 L HA 0.800 5.141 4.340 0.001 0.000 0.290 59 L C -0.021 177.102 176.870 0.421 0.000 1.044 59 L CA 1.096 56.056 54.840 0.200 0.000 0.810 59 L CB 1.286 43.490 42.059 0.241 0.000 1.193 59 L HN 0.755 nan 8.230 nan 0.000 0.425 60 T N 2.688 117.398 114.554 0.261 0.000 2.812 60 T HA 0.838 5.188 4.350 0.001 0.000 0.294 60 T C -0.570 174.132 174.700 0.005 0.000 1.159 60 T CA -0.163 62.137 62.100 0.334 0.000 1.008 60 T CB 1.416 70.484 68.868 0.334 0.000 1.289 60 T HN 0.813 nan 8.240 nan 0.000 0.514 61 G N 0.428 109.270 108.800 0.070 0.000 2.432 61 G HA2 0.678 4.639 3.960 0.001 0.000 0.331 61 G HA3 0.678 4.639 3.960 0.001 0.000 0.331 61 G C -0.551 174.369 174.900 0.035 0.000 1.170 61 G CA -0.369 44.713 45.100 -0.030 0.000 0.943 61 G HN 0.923 nan 8.290 nan 0.000 0.483 62 A N 0.328 123.151 122.820 0.005 0.000 2.388 62 A HA 0.775 5.096 4.320 0.001 0.000 0.257 62 A C 1.300 178.908 177.584 0.041 0.000 1.095 62 A CA 0.965 53.013 52.037 0.018 0.000 0.791 62 A CB -0.085 18.916 19.000 0.001 0.000 1.029 62 A HN 2.651 nan 8.150 nan 0.000 0.489 63 G N 1.002 109.827 108.800 0.043 0.000 2.552 63 G HA2 -0.255 3.705 3.960 0.001 0.000 0.265 63 G HA3 -0.255 3.705 3.960 0.001 0.000 0.265 63 G C 0.772 175.724 174.900 0.086 0.000 1.234 63 G CA 1.460 46.596 45.100 0.061 0.000 0.944 63 G HN 2.009 nan 8.290 nan 0.000 0.568 64 E N -0.615 119.664 120.200 0.133 0.000 2.299 64 E HA 0.555 4.905 4.350 0.001 0.000 0.193 64 E C 1.408 178.121 176.600 0.188 0.000 0.998 64 E CA 1.576 58.062 56.400 0.144 0.000 0.851 64 E CB -0.393 29.438 29.700 0.218 0.000 0.795 64 E HN 2.131 nan 8.360 nan 0.000 0.492 65 A N -0.299 122.707 122.820 0.310 0.000 2.293 65 A HA 0.577 4.898 4.320 0.001 0.000 0.302 65 A C 0.188 177.924 177.584 0.253 0.000 1.119 65 A CA -0.282 51.985 52.037 0.384 0.000 0.823 65 A CB 0.502 19.741 19.000 0.398 0.000 1.097 65 A HN 0.462 nan 8.150 nan 0.000 0.491 66 W N 1.626 122.962 121.300 0.060 0.000 2.558 66 W HA 0.209 4.870 4.660 0.001 0.000 0.317 66 W C 0.838 177.402 176.519 0.075 0.000 1.139 66 W CA 2.038 59.396 57.345 0.022 0.000 1.408 66 W CB -0.105 29.317 29.460 -0.063 0.000 1.184 66 W HN 0.659 nan 8.180 nan 0.000 0.481 67 T N -0.958 113.705 114.554 0.181 0.000 2.993 67 T HA 0.510 4.861 4.350 0.001 0.000 0.312 67 T C 0.124 174.989 174.700 0.275 0.000 1.115 67 T CA -0.169 61.984 62.100 0.090 0.000 1.027 67 T CB 1.307 70.136 68.868 -0.064 0.000 1.116 67 T HN 0.204 nan 8.240 nan 0.000 0.464 68 A N 2.556 125.510 122.820 0.223 0.000 2.238 68 A HA 0.639 4.960 4.320 0.001 0.000 0.208 68 A C 1.461 179.181 177.584 0.227 0.000 1.177 68 A CA 1.097 53.293 52.037 0.265 0.000 0.804 68 A CB -1.200 17.830 19.000 0.050 0.000 0.823 68 A HN 1.985 nan 8.150 nan 0.000 0.482 69 G N -0.564 108.351 108.800 0.192 0.000 2.416 69 G HA2 -0.002 3.959 3.960 0.001 0.000 0.203 69 G HA3 -0.002 3.959 3.960 0.001 0.000 0.203 69 G C 0.099 175.042 174.900 0.072 0.000 1.227 69 G CA -0.294 44.907 45.100 0.170 0.000 1.041 69 G HN 1.330 nan 8.290 nan 0.000 0.546 70 M N 0.498 120.113 119.600 0.025 0.000 2.239 70 M HA 0.548 5.029 4.480 0.001 0.000 0.348 70 M C -0.184 176.065 176.300 -0.086 0.000 1.239 70 M CA 0.039 55.318 55.300 -0.035 0.000 1.114 70 M CB 1.016 33.547 32.600 -0.115 0.000 1.641 70 M HN 0.447 nan 8.290 nan 0.000 0.453 71 D N 4.047 124.410 120.400 -0.061 0.000 2.374 71 D HA 0.084 4.725 4.640 0.001 0.000 0.240 71 D C 0.275 176.495 176.300 -0.134 0.000 1.229 71 D CA -0.183 53.765 54.000 -0.085 0.000 0.895 71 D CB 0.869 41.645 40.800 -0.039 0.000 1.046 71 D HN 0.812 nan 8.370 nan 0.000 0.498 72 L N 5.127 126.210 121.223 -0.233 0.000 2.217 72 L HA -0.020 4.321 4.340 0.001 0.000 0.211 72 L C 2.097 178.786 176.870 -0.302 0.000 1.107 72 L CA 1.378 55.986 54.840 -0.386 0.000 0.783 72 L CB -0.115 41.659 42.059 -0.475 0.000 0.919 72 L HN 0.281 nan 8.230 nan 0.000 0.442 73 K N -0.676 119.646 120.400 -0.131 0.000 2.001 73 K HA -0.175 4.146 4.320 0.001 0.000 0.208 73 K C 1.990 178.604 176.600 0.024 0.000 1.048 73 K CA 1.332 57.614 56.287 -0.008 0.000 0.932 73 K CB -0.078 32.414 32.500 -0.013 0.000 0.715 73 K HN 0.123 nan 8.250 nan 0.000 0.437 74 E N 0.377 120.574 120.200 -0.005 0.000 2.153 74 E HA -0.184 4.167 4.350 0.001 0.000 0.194 74 E C 1.667 178.287 176.600 0.034 0.000 0.988 74 E CA 0.999 57.407 56.400 0.013 0.000 0.811 74 E CB -0.230 29.470 29.700 0.001 0.000 0.746 74 E HN 0.309 nan 8.360 nan 0.000 0.466 75 Y N -0.538 119.688 120.300 -0.123 0.000 2.109 75 Y HA -0.216 4.335 4.550 0.001 0.000 0.285 75 Y C 1.719 177.607 175.900 -0.021 0.000 1.131 75 Y CA 1.705 59.725 58.100 -0.133 0.000 1.121 75 Y CB -0.397 37.890 38.460 -0.289 0.000 0.987 75 Y HN 0.004 nan 8.280 nan 0.000 0.495 76 F N 0.632 120.673 119.950 0.151 0.000 2.216 76 F HA -0.118 4.409 4.527 0.001 0.000 0.300 76 F C 2.836 178.607 175.800 -0.049 0.000 1.085 76 F CA 1.518 59.540 58.000 0.037 0.000 1.326 76 F CB -1.671 37.383 39.000 0.091 0.000 1.027 76 F HN 0.121 nan 8.300 nan 0.000 0.497 77 R N 0.693 121.284 120.500 0.151 0.000 2.113 77 R HA -0.227 4.113 4.340 0.001 0.000 0.244 77 R C 2.023 178.328 176.300 0.010 0.000 1.142 77 R CA 2.209 58.345 56.100 0.061 0.000 0.953 77 R CB -1.657 nan 30.300 nan 0.000 0.860 77 R HN 0.507 nan 8.270 nan 0.000 0.438 78 E N -0.228 119.950 120.200 -0.037 0.000 2.060 78 E HA 0.072 4.422 4.350 0.001 0.000 0.189 78 E C 2.583 179.124 176.600 -0.098 0.000 0.974 78 E CA 0.816 57.172 56.400 -0.073 0.000 0.808 78 E CB -0.255 29.387 29.700 -0.097 0.000 0.768 78 E HN 0.473 nan 8.360 nan 0.000 0.453 79 V N 1.746 121.559 119.914 -0.168 0.000 2.490 79 V HA -0.226 3.895 4.120 0.001 0.000 0.250 79 V C 1.781 177.845 176.094 -0.050 0.000 1.061 79 V CA 2.698 64.903 62.300 -0.159 0.000 1.064 79 V CB -0.469 31.186 31.823 -0.280 0.000 0.670 79 V HN 0.013 nan 8.190 nan 0.000 0.461 80 D N -0.684 119.705 120.400 -0.018 0.000 2.354 80 D HA 0.406 5.047 4.640 0.001 0.000 0.209 80 D C 2.113 178.398 176.300 -0.025 0.000 1.015 80 D CA 0.919 54.903 54.000 -0.026 0.000 0.867 80 D CB 0.753 41.527 40.800 -0.042 0.000 0.933 80 D HN 0.897 nan 8.370 nan 0.000 0.520 81 A N 0.164 122.970 122.820 -0.023 0.000 2.238 81 A HA 0.560 4.881 4.320 0.001 0.000 0.210 81 A C 1.351 178.922 177.584 -0.022 0.000 1.179 81 A CA 0.571 52.596 52.037 -0.020 0.000 0.827 81 A CB 0.259 19.249 19.000 -0.017 0.000 0.856 81 A HN 0.387 nan 8.150 nan 0.000 0.488 82 G N -0.277 108.507 108.800 -0.027 0.000 2.630 82 G HA2 0.581 4.542 3.960 0.001 0.000 0.296 82 G HA3 0.581 4.542 3.960 0.001 0.000 0.296 82 G C -2.927 171.961 174.900 -0.020 0.000 1.285 82 G CA -1.517 43.568 45.100 -0.024 0.000 0.958 82 G HN 0.044 nan 8.290 nan 0.000 0.479 83 P HA 0.120 nan 4.420 nan 0.000 0.273 83 P C 0.679 177.976 177.300 -0.005 0.000 1.250 83 P CA -0.347 62.748 63.100 -0.008 0.000 0.793 83 P CB 1.379 33.075 31.700 -0.005 0.000 1.011 84 E N 0.657 120.858 120.200 0.002 0.000 2.136 84 E HA -0.222 4.128 4.350 0.001 0.000 0.202 84 E C 1.660 178.267 176.600 0.012 0.000 1.019 84 E CA 1.471 57.878 56.400 0.011 0.000 0.819 84 E CB -0.330 29.380 29.700 0.016 0.000 0.739 84 E HN 0.484 nan 8.360 nan 0.000 0.458 85 I N 0.533 121.108 120.570 0.008 0.000 2.567 85 I HA -0.248 3.923 4.170 0.001 0.000 0.257 85 I C 2.337 178.457 176.117 0.005 0.000 1.184 85 I CA 0.291 61.597 61.300 0.010 0.000 1.451 85 I CB -0.023 37.982 38.000 0.008 0.000 1.089 85 I HN 0.141 nan 8.210 nan 0.000 0.441 86 L N 0.625 121.844 121.223 -0.006 0.000 2.079 86 L HA -0.285 4.056 4.340 0.001 0.000 0.210 86 L C 2.395 179.251 176.870 -0.023 0.000 1.081 86 L CA 1.935 56.764 54.840 -0.019 0.000 0.752 86 L CB -1.028 41.010 42.059 -0.036 0.000 0.896 86 L HN 0.392 nan 8.230 nan 0.000 0.433 87 Q N -0.870 118.922 119.800 -0.013 0.000 2.096 87 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 87 Q C 1.918 177.946 176.000 0.047 0.000 0.982 87 Q CA 1.776 57.586 55.803 0.012 0.000 0.850 87 Q CB 0.001 28.773 28.738 0.058 0.000 0.901 87 Q HN 0.563 nan 8.270 nan 0.000 0.422 88 E N 0.856 121.080 120.200 0.039 0.000 2.049 88 E HA -0.253 4.098 4.350 0.001 0.000 0.198 88 E C 1.872 178.494 176.600 0.036 0.000 1.007 88 E CA 1.504 57.929 56.400 0.042 0.000 0.809 88 E CB -0.309 29.410 29.700 0.031 0.000 0.749 88 E HN 0.384 nan 8.360 nan 0.000 0.450 89 K N 0.740 121.152 120.400 0.021 0.000 2.057 89 K HA -0.138 4.183 4.320 0.001 0.000 0.207 89 K C 2.322 178.935 176.600 0.023 0.000 1.049 89 K CA 1.151 57.447 56.287 0.015 0.000 0.931 89 K CB -0.194 32.309 32.500 0.006 0.000 0.714 89 K HN 0.022 nan 8.250 nan 0.000 0.440 90 I N 0.767 121.350 120.570 0.021 0.000 2.252 90 I HA -0.247 3.924 4.170 0.001 0.000 0.245 90 I C 2.494 178.669 176.117 0.096 0.000 1.102 90 I CA 1.199 62.521 61.300 0.038 0.000 1.385 90 I CB -0.114 37.865 38.000 -0.034 0.000 1.064 90 I HN 0.152 nan 8.210 nan 0.000 0.414 91 R N 0.126 120.693 120.500 0.111 0.000 2.075 91 R HA -0.139 4.201 4.340 0.001 0.000 0.232 91 R C 2.430 178.763 176.300 0.056 0.000 1.126 91 R CA 1.131 57.300 56.100 0.114 0.000 0.963 91 R CB -0.405 29.971 30.300 0.126 0.000 0.858 91 R HN 0.282 nan 8.270 nan 0.000 0.435 92 R N 1.490 122.008 120.500 0.031 0.000 2.105 92 R HA -0.194 4.146 4.340 0.001 0.000 0.239 92 R C 1.515 177.789 176.300 -0.044 0.000 1.135 92 R CA 1.839 57.928 56.100 -0.019 0.000 0.967 92 R CB -0.020 30.272 30.300 -0.013 0.000 0.861 92 R HN 0.319 nan 8.270 nan 0.000 0.442 93 E N -0.163 120.042 120.200 0.009 0.000 2.072 93 E HA -0.128 4.223 4.350 0.001 0.000 0.190 93 E C 2.001 178.650 176.600 0.081 0.000 0.982 93 E CA 1.050 57.475 56.400 0.043 0.000 0.803 93 E CB -0.088 29.653 29.700 0.068 0.000 0.755 93 E HN 0.481 nan 8.360 nan 0.000 0.453 94 A N 0.838 123.698 122.820 0.066 0.000 1.883 94 A HA -0.207 4.114 4.320 0.001 0.000 0.217 94 A C 2.347 179.781 177.584 -0.250 0.000 1.186 94 A CA 1.800 53.843 52.037 0.010 0.000 0.624 94 A CB -0.601 18.432 19.000 0.054 0.000 0.822 94 A HN 0.122 nan 8.150 nan 0.000 0.444 95 S N -0.974 114.591 115.700 -0.225 0.000 2.382 95 S HA -0.178 4.293 4.470 0.001 0.000 0.228 95 S C 2.144 176.272 174.600 -0.787 0.000 1.027 95 S CA 1.583 59.456 58.200 -0.545 0.000 0.991 95 S CB -0.273 62.675 63.200 -0.419 0.000 0.823 95 S HN 0.678 nan 8.310 nan 0.000 0.469 96 Q N 1.111 120.659 119.800 -0.419 0.000 2.030 96 Q HA -0.146 4.195 4.340 0.001 0.000 0.204 96 Q C 1.954 177.841 176.000 -0.187 0.000 0.986 96 Q CA 2.147 57.772 55.803 -0.297 0.000 0.843 96 Q CB -0.438 28.233 28.738 -0.112 0.000 0.904 96 Q HN 0.845 nan 8.270 nan 0.000 0.420 97 W N -0.235 120.947 121.300 -0.197 0.000 2.494 97 W HA -0.002 4.658 4.660 0.001 0.000 0.286 97 W C 1.340 177.785 176.519 -0.123 0.000 1.218 97 W CA 0.689 57.941 57.345 -0.155 0.000 1.313 97 W CB -0.558 28.815 29.460 -0.145 0.000 1.105 97 W HN 0.202 nan 8.180 nan 0.000 0.561 98 Q N 0.095 119.179 119.800 -1.193 0.000 2.135 98 Q HA -0.189 4.152 4.340 0.001 0.000 0.204 98 Q C 1.954 177.805 176.000 -0.250 0.000 0.981 98 Q CA 2.834 58.008 55.803 -1.049 0.000 0.856 98 Q CB -0.434 27.808 28.738 -0.826 0.000 0.902 98 Q HN 0.706 nan 8.270 nan 0.000 0.425 99 W N -2.401 118.753 121.300 -0.243 0.000 2.607 99 W HA 0.292 4.953 4.660 0.001 0.000 0.189 99 W C 1.034 177.525 176.519 -0.047 0.000 0.941 99 W CA -0.326 56.953 57.345 -0.109 0.000 1.190 99 W CB -0.133 29.271 29.460 -0.094 0.000 0.738 99 W HN -0.147 nan 8.180 nan 0.000 0.734 100 K N 1.638 121.679 120.400 -0.598 0.000 2.026 100 K HA -0.038 4.283 4.320 0.001 0.000 0.208 100 K C 2.111 178.649 176.600 -0.103 0.000 1.048 100 K CA 2.008 58.037 56.287 -0.431 0.000 0.929 100 K CB -0.179 31.939 32.500 -0.637 0.000 0.713 100 K HN 0.114 nan 8.250 nan 0.000 0.439 101 L N 0.242 121.424 121.223 -0.068 0.000 2.162 101 L HA -0.085 4.255 4.340 0.001 0.000 0.205 101 L C 2.314 179.290 176.870 0.177 0.000 1.086 101 L CA 0.175 55.068 54.840 0.088 0.000 0.778 101 L CB -0.198 41.932 42.059 0.118 0.000 0.928 101 L HN 0.125 nan 8.230 nan 0.000 0.446 102 L N 0.260 121.539 121.223 0.093 0.000 2.095 102 L HA -0.102 4.239 4.340 0.001 0.000 0.204 102 L C 2.688 179.662 176.870 0.172 0.000 1.080 102 L CA 1.576 56.469 54.840 0.089 0.000 0.759 102 L CB -0.624 41.461 42.059 0.044 0.000 0.914 102 L HN 0.107 nan 8.230 nan 0.000 0.439 103 R N -0.950 119.656 120.500 0.176 0.000 2.081 103 R HA -0.099 4.242 4.340 0.001 0.000 0.235 103 R C 0.811 177.182 176.300 0.119 0.000 1.131 103 R CA 1.334 57.535 56.100 0.167 0.000 0.960 103 R CB -0.043 30.377 30.300 0.200 0.000 0.856 103 R HN 0.227 nan 8.270 nan 0.000 0.436 104 M N 0.962 120.586 119.600 0.041 0.000 3.123 104 M HA 0.097 4.578 4.480 0.001 0.000 0.283 104 M C -0.999 175.319 176.300 0.031 0.000 1.191 104 M CA -0.609 54.538 55.300 -0.255 0.000 1.012 104 M CB -0.248 32.078 32.600 -0.457 0.000 1.247 104 M HN 0.075 nan 8.290 nan 0.000 0.542 105 Y N 0.414 120.796 120.300 0.137 0.000 2.578 105 Y HA 0.120 4.671 4.550 0.002 0.000 0.339 105 Y C 1.508 177.583 175.900 0.292 0.000 1.231 105 Y CA 0.294 58.503 58.100 0.182 0.000 1.461 105 Y CB 1.075 39.617 38.460 0.137 0.000 1.323 105 Y HN 0.529 nan 8.280 nan 0.000 0.590 106 A N 5.202 127.763 122.820 -0.430 0.000 2.019 106 A HA -0.079 4.242 4.320 0.001 0.000 0.219 106 A C 0.552 177.991 177.584 -0.241 0.000 1.164 106 A CA 1.222 53.089 52.037 -0.284 0.000 0.644 106 A CB -0.254 18.530 19.000 -0.359 0.000 0.805 106 A HN 0.702 nan 8.150 nan 0.000 0.449 107 K N -0.239 119.990 120.400 -0.284 0.000 2.267 107 K HA 0.435 4.756 4.320 0.001 0.000 0.246 107 K C -2.968 173.745 176.600 0.187 0.000 0.954 107 K CA -2.567 53.712 56.287 -0.013 0.000 0.824 107 K CB 1.582 34.104 32.500 0.036 0.000 1.167 107 K HN -0.035 nan 8.250 nan 0.000 0.431 108 P HA -0.012 nan 4.420 nan 0.000 0.271 108 P C -0.810 176.572 177.300 0.137 0.000 1.216 108 P CA -0.100 63.066 63.100 0.110 0.000 0.776 108 P CB 0.600 32.328 31.700 0.045 0.000 0.881 109 T N 0.285 114.913 114.554 0.124 0.000 2.886 109 T HA 0.761 5.112 4.350 0.001 0.000 0.292 109 T C -0.335 174.399 174.700 0.056 0.000 1.012 109 T CA -0.752 61.405 62.100 0.095 0.000 0.982 109 T CB 0.838 69.774 68.868 0.113 0.000 1.018 109 T HN 0.210 nan 8.240 nan 0.000 0.451 110 I N 1.834 122.423 120.570 0.032 0.000 2.499 110 I HA 0.598 4.768 4.170 0.001 0.000 0.288 110 I C 0.174 176.324 176.117 0.057 0.000 1.048 110 I CA -1.397 59.915 61.300 0.019 0.000 1.062 110 I CB 2.015 40.004 38.000 -0.018 0.000 1.238 110 I HN 0.931 nan 8.210 nan 0.000 0.426 111 A N 7.337 130.188 122.820 0.053 0.000 2.347 111 A HA 0.500 4.820 4.320 0.001 0.000 0.287 111 A C -0.148 177.421 177.584 -0.026 0.000 1.199 111 A CA -0.264 51.822 52.037 0.081 0.000 0.851 111 A CB 0.306 19.259 19.000 -0.078 0.000 1.118 111 A HN 0.837 nan 8.150 nan 0.000 0.525 112 M N 5.053 124.712 119.600 0.098 0.000 2.289 112 M HA 0.308 4.789 4.480 0.001 0.000 0.354 112 M C -1.193 175.097 176.300 -0.017 0.000 1.210 112 M CA -0.376 54.952 55.300 0.048 0.000 1.174 112 M CB 0.035 32.724 32.600 0.148 0.000 1.297 112 M HN 0.346 nan 8.290 nan 0.000 0.423 113 V N 6.430 126.144 119.914 -0.333 0.000 2.352 113 V HA 0.033 4.154 4.120 0.001 0.000 0.253 113 V C 1.249 177.225 176.094 -0.197 0.000 1.083 113 V CA -0.282 61.669 62.300 -0.582 0.000 0.993 113 V CB -0.598 30.776 31.823 -0.749 0.000 1.111 113 V HN 0.861 nan 8.190 nan 0.000 0.490 114 N N 3.700 122.409 118.700 0.014 0.000 2.467 114 N HA 0.115 4.856 4.740 0.001 0.000 0.184 114 N C 0.624 176.081 175.510 -0.087 0.000 1.106 114 N CA 0.900 53.952 53.050 0.005 0.000 0.892 114 N CB 1.263 39.803 38.487 0.089 0.000 0.969 114 N HN 0.664 nan 8.380 nan 0.000 0.454 115 G N -0.375 108.336 108.800 -0.148 0.000 2.441 115 G HA2 0.195 4.156 3.960 0.001 0.000 0.225 115 G HA3 0.195 4.156 3.960 0.001 0.000 0.225 115 G C -1.856 172.860 174.900 -0.306 0.000 1.200 115 G CA -1.033 43.882 45.100 -0.309 0.000 0.947 115 G HN 0.177 nan 8.290 nan 0.000 0.484 116 W N -0.148 121.103 121.300 -0.082 0.000 2.551 116 W HA 0.356 5.017 4.660 0.001 0.000 0.336 116 W C 0.597 177.047 176.519 -0.116 0.000 1.158 116 W CA 0.290 57.591 57.345 -0.074 0.000 1.258 116 W CB 0.181 29.761 29.460 0.200 0.000 1.157 116 W HN 0.465 nan 8.180 nan 0.000 0.562 117 C N 7.116 126.268 119.300 -0.247 0.000 2.654 117 C HA 0.599 5.060 4.460 0.001 0.000 0.315 117 C C -0.783 174.125 174.990 -0.138 0.000 1.054 117 C CA -1.286 57.649 59.018 -0.138 0.000 1.419 117 C CB -1.432 26.009 27.740 -0.499 0.000 1.889 117 C HN 0.519 nan 8.230 nan 0.000 0.447 118 F N 3.730 123.885 119.950 0.343 0.000 2.561 118 F HA 0.764 5.291 4.527 0.001 0.000 0.321 118 F C 1.246 177.292 175.800 0.411 0.000 1.065 118 F CA 1.007 59.246 58.000 0.398 0.000 0.934 118 F CB 1.751 40.895 39.000 0.240 0.000 1.215 118 F HN 0.907 nan 8.300 nan 0.000 0.471 119 G N 1.501 110.596 108.800 0.493 0.000 2.660 119 G HA2 -0.339 3.622 3.960 0.001 0.000 0.321 119 G HA3 -0.339 3.622 3.960 0.001 0.000 0.321 119 G C 1.360 176.432 174.900 0.287 0.000 1.246 119 G CA 0.436 45.686 45.100 0.249 0.000 1.000 119 G HN 1.341 nan 8.290 nan 0.000 0.550 120 G N 0.743 109.671 108.800 0.213 0.000 2.498 120 G HA2 0.231 4.192 3.960 0.001 0.000 0.219 120 G HA3 0.231 4.192 3.960 0.001 0.000 0.219 120 G C 1.831 176.887 174.900 0.259 0.000 1.119 120 G CA 1.714 46.921 45.100 0.178 0.000 0.766 120 G HN 1.768 nan 8.290 nan 0.000 0.552 121 G N 0.485 109.504 108.800 0.366 0.000 2.485 121 G HA2 -0.208 3.753 3.960 0.001 0.000 0.221 121 G HA3 -0.208 3.753 3.960 0.001 0.000 0.221 121 G C 1.483 176.691 174.900 0.514 0.000 1.115 121 G CA 0.472 45.838 45.100 0.444 0.000 0.751 121 G HN 0.463 nan 8.290 nan 0.000 0.567 122 F N 1.204 121.296 119.950 0.237 0.000 2.293 122 F HA 0.071 4.598 4.527 0.001 0.000 0.300 122 F C 2.917 178.797 175.800 0.133 0.000 1.086 122 F CA 0.408 58.519 58.000 0.185 0.000 1.375 122 F CB 0.165 39.248 39.000 0.139 0.000 1.045 122 F HN 0.254 nan 8.300 nan 0.000 0.516 123 A N 0.932 123.917 122.820 0.274 0.000 1.854 123 A HA -0.067 4.254 4.320 0.001 0.000 0.214 123 A C -0.251 177.405 177.584 0.121 0.000 1.192 123 A CA 1.114 53.236 52.037 0.142 0.000 0.611 123 A CB -1.983 17.078 19.000 0.102 0.000 0.832 123 A HN 0.150 nan 8.150 nan 0.000 0.442 124 P HA -0.132 nan 4.420 nan 0.000 0.218 124 P C 1.667 179.135 177.300 0.279 0.000 1.149 124 P CA 0.918 64.072 63.100 0.089 0.000 0.817 124 P CB -0.195 31.474 31.700 -0.053 0.000 0.785 125 L N 0.264 121.714 121.223 0.378 0.000 2.021 125 L HA -0.172 4.169 4.340 0.001 0.000 0.215 125 L C 2.271 179.174 176.870 0.055 0.000 1.074 125 L CA 2.120 57.047 54.840 0.146 0.000 0.760 125 L CB -1.260 40.747 42.059 -0.087 0.000 0.889 125 L HN -0.183 nan 8.230 nan 0.000 0.433 126 V N -0.782 119.178 119.914 0.077 0.000 2.878 126 V HA 0.009 4.129 4.120 0.001 0.000 0.250 126 V C 2.626 178.766 176.094 0.077 0.000 1.075 126 V CA 0.931 63.264 62.300 0.055 0.000 1.096 126 V CB -0.649 31.208 31.823 0.057 0.000 0.724 126 V HN 0.571 nan 8.190 nan 0.000 0.467 127 A N -0.840 122.042 122.820 0.103 0.000 1.883 127 A HA -0.220 4.100 4.320 0.001 0.000 0.217 127 A C 1.472 179.131 177.584 0.125 0.000 1.186 127 A CA 1.287 53.399 52.037 0.125 0.000 0.624 127 A CB -0.920 18.166 19.000 0.143 0.000 0.822 127 A HN 0.542 nan 8.150 nan 0.000 0.444 128 C N 1.257 120.633 119.300 0.126 0.000 2.611 128 C HA 0.056 4.516 4.460 0.001 0.000 0.416 128 C C 1.477 176.519 174.990 0.087 0.000 1.366 128 C CA -0.190 58.897 59.018 0.115 0.000 1.761 128 C CB -0.554 27.262 27.740 0.127 0.000 2.619 128 C HN 0.600 nan 8.230 nan 0.000 0.606 129 D N 1.370 121.825 120.400 0.092 0.000 2.084 129 D HA -0.042 4.599 4.640 0.001 0.000 0.194 129 D C 0.561 176.879 176.300 0.030 0.000 0.990 129 D CA 1.474 55.522 54.000 0.079 0.000 0.826 129 D CB 0.093 40.946 40.800 0.088 0.000 0.971 129 D HN 0.513 nan 8.370 nan 0.000 0.453 130 L N -0.849 120.381 121.223 0.012 0.000 2.301 130 L HA 0.693 5.034 4.340 0.001 0.000 0.264 130 L C -0.541 176.308 176.870 -0.034 0.000 1.016 130 L CA -1.016 53.811 54.840 -0.022 0.000 0.821 130 L CB 2.230 44.271 42.059 -0.030 0.000 1.346 130 L HN -0.152 nan 8.230 nan 0.000 0.429 131 A N 1.777 124.560 122.820 -0.062 0.000 2.488 131 A HA 0.768 5.089 4.320 0.001 0.000 0.295 131 A C -1.412 176.116 177.584 -0.094 0.000 1.045 131 A CA -0.366 51.614 52.037 -0.095 0.000 0.703 131 A CB 1.289 20.201 19.000 -0.147 0.000 1.271 131 A HN 0.401 nan 8.150 nan 0.000 0.400 132 I N 2.032 122.551 120.570 -0.085 0.000 2.406 132 I HA 0.495 4.666 4.170 0.001 0.000 0.290 132 I C 0.360 176.429 176.117 -0.081 0.000 0.999 132 I CA -0.607 60.654 61.300 -0.066 0.000 1.124 132 I CB 0.643 38.622 38.000 -0.034 0.000 1.289 132 I HN 0.892 nan 8.210 nan 0.000 0.441 133 C N 3.115 122.379 119.300 -0.059 0.000 2.595 133 C HA 0.948 5.409 4.460 0.001 0.000 0.338 133 C C 0.592 175.560 174.990 -0.035 0.000 1.219 133 C CA -0.816 58.173 59.018 -0.048 0.000 1.811 133 C CB 1.230 29.016 27.740 0.078 0.000 2.313 133 C HN 0.903 nan 8.230 nan 0.000 0.499 134 A N 1.299 124.084 122.820 -0.059 0.000 2.388 134 A HA 0.364 4.685 4.320 0.001 0.000 0.257 134 A C 1.017 178.576 177.584 -0.043 0.000 1.095 134 A CA -0.009 51.994 52.037 -0.057 0.000 0.791 134 A CB 0.119 19.066 19.000 -0.088 0.000 1.029 134 A HN 0.951 nan 8.150 nan 0.000 0.489 135 D N 1.533 121.914 120.400 -0.032 0.000 2.158 135 D HA -0.161 4.480 4.640 0.001 0.000 0.197 135 D C 1.294 177.570 176.300 -0.040 0.000 0.995 135 D CA 2.021 56.009 54.000 -0.020 0.000 0.846 135 D CB 0.004 40.792 40.800 -0.020 0.000 0.941 135 D HN 0.782 nan 8.370 nan 0.000 0.456 136 E N 0.309 120.460 120.200 -0.082 0.000 2.482 136 E HA 0.145 4.495 4.350 0.001 0.000 0.196 136 E C 0.499 176.955 176.600 -0.241 0.000 1.047 136 E CA 0.084 56.403 56.400 -0.135 0.000 0.869 136 E CB 0.074 29.694 29.700 -0.133 0.000 0.836 136 E HN 0.189 nan 8.360 nan 0.000 0.520 137 A N 0.714 123.391 122.820 -0.238 0.000 2.445 137 A HA 0.299 4.620 4.320 0.001 0.000 0.242 137 A C 0.197 177.528 177.584 -0.422 0.000 1.075 137 A CA 0.051 51.832 52.037 -0.426 0.000 0.777 137 A CB 0.467 19.187 19.000 -0.467 0.000 1.013 137 A HN 0.026 nan 8.150 nan 0.000 0.493 138 T N 2.344 116.524 114.554 -0.624 0.000 2.792 138 T HA 0.602 4.953 4.350 0.001 0.000 0.280 138 T C -0.922 173.317 174.700 -0.768 0.000 0.990 138 T CA 0.113 61.950 62.100 -0.439 0.000 0.960 138 T CB 0.274 69.031 68.868 -0.186 0.000 0.939 138 T HN 0.361 nan 8.240 nan 0.000 0.439 139 F N 1.092 120.563 119.950 -0.797 0.000 2.507 139 F HA 0.832 5.359 4.527 0.001 0.000 0.327 139 F C 0.893 176.081 175.800 -1.019 0.000 1.068 139 F CA -0.636 56.740 58.000 -1.040 0.000 0.965 139 F CB 2.213 40.435 39.000 -1.297 0.000 1.192 139 F HN 0.737 nan 8.300 nan 0.000 0.476 140 G N 0.959 109.517 108.800 -0.403 0.000 2.667 140 G HA2 0.491 4.452 3.960 0.001 0.000 0.294 140 G HA3 0.491 4.452 3.960 0.001 0.000 0.294 140 G C -2.021 173.032 174.900 0.254 0.000 1.467 140 G CA -0.835 44.313 45.100 0.080 0.000 0.852 140 G HN 0.580 nan 8.290 nan 0.000 0.521 141 L N 2.727 124.027 121.223 0.129 0.000 2.589 141 L HA 0.191 4.532 4.340 0.001 0.000 0.244 141 L C 1.734 178.659 176.870 0.090 0.000 1.159 141 L CA -0.468 54.348 54.840 -0.039 0.000 1.074 141 L CB 0.949 42.909 42.059 -0.164 0.000 1.391 141 L HN 0.708 nan 8.230 nan 0.000 0.423 142 S N -1.290 114.528 115.700 0.196 0.000 2.474 142 S HA -0.143 4.328 4.470 0.001 0.000 0.235 142 S C 1.415 176.055 174.600 0.068 0.000 0.997 142 S CA 0.362 58.624 58.200 0.104 0.000 0.949 142 S CB 0.025 63.321 63.200 0.161 0.000 0.766 142 S HN 0.547 nan 8.310 nan 0.000 0.517 143 E N 1.492 121.775 120.200 0.138 0.000 2.149 143 E HA -0.226 4.125 4.350 0.001 0.000 0.215 143 E C 1.745 178.392 176.600 0.079 0.000 1.055 143 E CA 1.656 58.139 56.400 0.139 0.000 0.870 143 E CB -0.603 29.133 29.700 0.060 0.000 0.764 143 E HN 0.586 nan 8.360 nan 0.000 0.463 144 I N 1.116 121.688 120.570 0.002 0.000 2.264 144 I HA -0.281 3.889 4.170 0.001 0.000 0.248 144 I C 1.284 177.356 176.117 -0.076 0.000 1.111 144 I CA 1.591 62.872 61.300 -0.031 0.000 1.382 144 I CB -0.164 37.804 38.000 -0.053 0.000 1.060 144 I HN 0.086 nan 8.210 nan 0.000 0.418 145 N N -0.611 117.978 118.700 -0.185 0.000 2.457 145 N HA -0.125 4.616 4.740 0.001 0.000 0.180 145 N C 1.241 176.516 175.510 -0.391 0.000 1.050 145 N CA 1.080 53.923 53.050 -0.344 0.000 0.906 145 N CB -0.358 37.821 38.487 -0.514 0.000 0.968 145 N HN 0.569 nan 8.380 nan 0.000 0.445 146 W N 0.172 121.460 121.300 -0.021 0.000 3.290 146 W HA 0.270 4.931 4.660 0.001 0.000 0.287 146 W C 1.104 177.619 176.519 -0.006 0.000 1.288 146 W CA 0.016 57.349 57.345 -0.019 0.000 1.725 146 W CB 0.444 29.885 29.460 -0.031 0.000 1.103 146 W HN 0.062 nan 8.180 nan 0.000 0.670 147 G N 1.647 110.538 108.800 0.152 0.000 2.132 147 G HA2 -0.279 3.682 3.960 0.001 0.000 0.234 147 G HA3 -0.279 3.682 3.960 0.001 0.000 0.234 147 G C -0.213 174.740 174.900 0.088 0.000 0.989 147 G CA 0.071 45.231 45.100 0.099 0.000 0.676 147 G HN 0.355 nan 8.290 nan 0.000 0.522 148 I N -2.611 118.014 120.570 0.090 0.000 2.730 148 I HA 0.826 4.997 4.170 0.001 0.000 0.298 148 I C -2.316 173.822 176.117 0.036 0.000 1.089 148 I CA -3.226 58.110 61.300 0.060 0.000 1.041 148 I CB 2.329 40.363 38.000 0.056 0.000 1.235 148 I HN -0.094 nan 8.210 nan 0.000 0.423 149 P HA 0.300 nan 4.420 nan 0.000 0.273 149 P C -2.655 174.645 177.300 -0.001 0.000 1.250 149 P CA -1.419 61.682 63.100 0.002 0.000 0.793 149 P CB -0.600 31.099 31.700 -0.002 0.000 1.011 150 P HA 0.102 nan 4.420 nan 0.000 0.264 150 P C 0.460 177.750 177.300 -0.017 0.000 1.193 150 P CA 0.679 63.765 63.100 -0.024 0.000 0.763 150 P CB -0.021 31.649 31.700 -0.050 0.000 0.810 151 G N 2.335 111.128 108.800 -0.013 0.000 2.502 151 G HA2 0.265 4.226 3.960 0.001 0.000 0.305 151 G HA3 0.265 4.226 3.960 0.001 0.000 0.305 151 G C 0.220 175.124 174.900 0.007 0.000 1.190 151 G CA -0.263 44.831 45.100 -0.010 0.000 0.933 151 G HN 0.682 nan 8.290 nan 0.000 0.503 152 N N -2.024 116.695 118.700 0.031 0.000 1.170 152 N HA -0.227 4.514 4.740 0.001 0.000 0.121 152 N C 0.578 176.092 175.510 0.007 0.000 0.786 152 N CA 1.170 54.265 53.050 0.075 0.000 0.876 152 N CB -0.757 37.798 38.487 0.113 0.000 1.094 152 N HN 0.276 nan 8.380 nan 0.000 0.586 153 L N 1.798 122.998 121.223 -0.038 0.000 2.700 153 L HA 0.167 4.507 4.340 0.001 0.000 0.234 153 L C 1.969 178.769 176.870 -0.117 0.000 1.156 153 L CA 0.285 54.998 54.840 -0.213 0.000 0.946 153 L CB -0.427 41.272 42.059 -0.599 0.000 1.216 153 L HN 0.359 nan 8.230 nan 0.000 0.493 154 V N -0.100 119.796 119.914 -0.031 0.000 2.278 154 V HA -0.317 3.804 4.120 0.001 0.000 0.251 154 V C 2.466 178.551 176.094 -0.016 0.000 1.062 154 V CA 2.199 64.506 62.300 0.012 0.000 1.038 154 V CB -0.336 31.484 31.823 -0.005 0.000 0.646 154 V HN 0.462 nan 8.190 nan 0.000 0.447 155 S N -1.090 114.582 115.700 -0.047 0.000 2.428 155 S HA -0.146 4.325 4.470 0.001 0.000 0.230 155 S C 1.987 176.561 174.600 -0.043 0.000 1.014 155 S CA 1.270 59.442 58.200 -0.046 0.000 0.957 155 S CB -0.209 62.961 63.200 -0.050 0.000 0.784 155 S HN 0.468 nan 8.310 nan 0.000 0.499 156 K N 2.437 122.791 120.400 -0.076 0.000 2.103 156 K HA 0.226 4.547 4.320 0.001 0.000 0.204 156 K C 1.921 178.486 176.600 -0.059 0.000 1.052 156 K CA 1.154 57.384 56.287 -0.095 0.000 0.945 156 K CB -0.727 31.665 32.500 -0.180 0.000 0.722 156 K HN 0.198 nan 8.250 nan 0.000 0.443 157 A N 0.684 123.484 122.820 -0.033 0.000 1.902 157 A HA -0.155 4.166 4.320 0.001 0.000 0.217 157 A C 2.105 179.737 177.584 0.080 0.000 1.181 157 A CA 1.774 53.831 52.037 0.034 0.000 0.623 157 A CB -0.454 18.610 19.000 0.107 0.000 0.818 157 A HN 0.262 nan 8.150 nan 0.000 0.443 158 M N -0.541 119.115 119.600 0.094 0.000 2.099 158 M HA -0.084 4.397 4.480 0.001 0.000 0.262 158 M C 2.591 178.920 176.300 0.048 0.000 1.067 158 M CA 1.568 56.928 55.300 0.100 0.000 1.124 158 M CB -1.578 31.069 32.600 0.079 0.000 1.353 158 M HN 0.481 nan 8.290 nan 0.000 0.410 159 A N 0.384 123.216 122.820 0.019 0.000 1.917 159 A HA -0.221 4.100 4.320 0.001 0.000 0.219 159 A C 1.874 179.470 177.584 0.020 0.000 1.182 159 A CA 2.256 54.301 52.037 0.013 0.000 0.633 159 A CB -0.849 18.148 19.000 -0.005 0.000 0.819 159 A HN 0.425 nan 8.150 nan 0.000 0.448 160 D N -1.417 118.992 120.400 0.015 0.000 2.224 160 D HA -0.052 4.588 4.640 0.001 0.000 0.205 160 D C 1.999 178.323 176.300 0.040 0.000 0.965 160 D CA 1.903 55.916 54.000 0.022 0.000 0.852 160 D CB -0.013 40.796 40.800 0.016 0.000 0.947 160 D HN 0.669 nan 8.370 nan 0.000 0.494 161 T N -3.777 110.798 114.554 0.035 0.000 2.954 161 T HA 0.275 4.626 4.350 0.001 0.000 0.252 161 T C 0.474 175.177 174.700 0.006 0.000 0.983 161 T CA -0.294 61.819 62.100 0.022 0.000 0.941 161 T CB 0.647 69.520 68.868 0.008 0.000 1.141 161 T HN -0.187 nan 8.240 nan 0.000 0.500 162 V N 1.836 121.761 119.914 0.018 0.000 2.588 162 V HA 0.763 4.884 4.120 0.001 0.000 0.304 162 V C 0.979 177.088 176.094 0.025 0.000 1.042 162 V CA -1.053 61.251 62.300 0.006 0.000 0.877 162 V CB 1.386 33.214 31.823 0.008 0.000 0.996 162 V HN 0.567 nan 8.190 nan 0.000 0.425 163 G N 0.984 109.797 108.800 0.022 0.000 2.670 163 G HA2 -0.013 3.948 3.960 0.001 0.000 0.233 163 G HA3 -0.013 3.948 3.960 0.001 0.000 0.233 163 G C 0.721 175.668 174.900 0.079 0.000 1.251 163 G CA 0.766 45.896 45.100 0.050 0.000 0.849 163 G HN 1.069 nan 8.290 nan 0.000 0.588 164 H N 0.924 119.995 119.070 0.001 0.000 2.265 164 H HA -0.119 4.438 4.556 0.001 0.000 0.295 164 H C 2.676 178.008 175.328 0.006 0.000 1.084 164 H CA 2.248 58.298 56.048 0.004 0.000 1.261 164 H CB 0.217 29.978 29.762 -0.002 0.000 1.360 164 H HN 0.373 nan 8.280 nan 0.000 0.487 165 R N 0.359 120.942 120.500 0.139 0.000 2.073 165 R HA -0.118 4.222 4.340 0.001 0.000 0.234 165 R C 2.511 178.807 176.300 -0.007 0.000 1.134 165 R CA 1.779 57.913 56.100 0.058 0.000 0.952 165 R CB -0.692 29.640 30.300 0.053 0.000 0.850 165 R HN 0.622 nan 8.270 nan 0.000 0.433 166 Q N -0.086 119.711 119.800 -0.006 0.000 2.119 166 Q HA -0.045 4.295 4.340 0.001 0.000 0.201 166 Q C 2.230 178.290 176.000 0.099 0.000 0.972 166 Q CA 1.440 57.245 55.803 0.003 0.000 0.847 166 Q CB 0.013 28.767 28.738 0.028 0.000 0.903 166 Q HN 0.218 nan 8.270 nan 0.000 0.433 167 S N 0.912 116.645 115.700 0.055 0.000 2.353 167 S HA -0.144 4.327 4.470 0.001 0.000 0.222 167 S C 1.925 176.533 174.600 0.013 0.000 1.035 167 S CA 1.018 59.250 58.200 0.053 0.000 1.025 167 S CB -0.305 62.889 63.200 -0.009 0.000 0.902 167 S HN 0.265 nan 8.310 nan 0.000 0.440 168 L N -0.182 120.992 121.223 -0.082 0.000 2.013 168 L HA -0.197 4.144 4.340 0.001 0.000 0.212 168 L C 2.294 179.131 176.870 -0.054 0.000 1.073 168 L CA 1.844 56.625 54.840 -0.099 0.000 0.753 168 L CB -0.617 41.342 42.059 -0.167 0.000 0.890 168 L HN 0.362 nan 8.230 nan 0.000 0.432 169 Y N -0.423 119.769 120.300 -0.180 0.000 2.053 169 Y HA -0.384 4.167 4.550 0.001 0.000 0.277 169 Y C 2.458 178.199 175.900 -0.264 0.000 1.159 169 Y CA 2.054 59.990 58.100 -0.274 0.000 1.125 169 Y CB -0.416 37.779 38.460 -0.441 0.000 0.969 169 Y HN 0.060 nan 8.280 nan 0.000 0.492 170 Y N -0.490 119.858 120.300 0.080 0.000 2.314 170 Y HA -0.160 4.391 4.550 0.001 0.000 0.293 170 Y C 2.383 178.271 175.900 -0.020 0.000 1.129 170 Y CA 1.352 59.488 58.100 0.060 0.000 1.201 170 Y CB -0.559 38.019 38.460 0.197 0.000 0.999 170 Y HN 0.149 nan 8.280 nan 0.000 0.541 171 I N -0.785 119.828 120.570 0.071 0.000 2.202 171 I HA -0.341 3.830 4.170 0.001 0.000 0.242 171 I C 2.202 178.285 176.117 -0.057 0.000 1.091 171 I CA 1.580 62.874 61.300 -0.010 0.000 1.368 171 I CB -0.312 37.667 38.000 -0.035 0.000 1.058 171 I HN 0.230 nan 8.210 nan 0.000 0.410 172 M N -0.169 119.368 119.600 -0.106 0.000 2.156 172 M HA -0.141 4.340 4.480 0.001 0.000 0.264 172 M C 2.371 178.569 176.300 -0.169 0.000 1.067 172 M CA 2.195 57.416 55.300 -0.131 0.000 1.131 172 M CB -0.454 32.063 32.600 -0.139 0.000 1.368 172 M HN 0.392 nan 8.290 nan 0.000 0.416 173 T N -3.432 110.960 114.554 -0.270 0.000 3.035 173 T HA 0.226 4.577 4.350 0.001 0.000 0.259 173 T C 1.552 176.167 174.700 -0.141 0.000 1.078 173 T CA 0.719 62.651 62.100 -0.280 0.000 1.132 173 T CB -0.162 68.376 68.868 -0.551 0.000 0.900 173 T HN 0.574 nan 8.240 nan 0.000 0.480 174 G N 2.097 110.860 108.800 -0.061 0.000 2.168 174 G HA2 -0.274 3.687 3.960 0.001 0.000 0.257 174 G HA3 -0.274 3.687 3.960 0.001 0.000 0.257 174 G C -0.050 174.932 174.900 0.136 0.000 0.997 174 G CA 0.321 45.443 45.100 0.038 0.000 0.708 174 G HN 0.698 nan 8.290 nan 0.000 0.520 175 K N 1.091 121.605 120.400 0.190 0.000 2.295 175 K HA 0.427 4.748 4.320 0.001 0.000 0.270 175 K C 1.184 178.078 176.600 0.490 0.000 1.011 175 K CA 0.429 56.903 56.287 0.310 0.000 0.953 175 K CB 0.572 33.263 32.500 0.317 0.000 0.956 175 K HN 0.388 nan 8.250 nan 0.000 0.477 176 T N -0.494 114.287 114.554 0.379 0.000 2.874 176 T HA 0.559 4.910 4.350 0.001 0.000 0.281 176 T C -0.138 174.767 174.700 0.340 0.000 0.994 176 T CA -0.714 61.545 62.100 0.264 0.000 1.015 176 T CB 0.188 69.215 68.868 0.266 0.000 1.028 176 T HN 0.481 nan 8.240 nan 0.000 0.523 177 F N -2.139 117.880 119.950 0.115 0.000 2.645 177 F HA 0.810 5.338 4.527 0.001 0.000 0.310 177 F C 0.009 175.874 175.800 0.109 0.000 1.102 177 F CA -1.510 56.523 58.000 0.056 0.000 0.952 177 F CB 0.860 39.764 39.000 -0.160 0.000 1.326 177 F HN 0.903 nan 8.300 nan 0.000 0.456 178 G N -0.190 108.768 108.800 0.264 0.000 2.511 178 G HA2 0.443 4.404 3.960 0.001 0.000 0.316 178 G HA3 0.443 4.404 3.960 0.001 0.000 0.316 178 G C 0.659 175.697 174.900 0.230 0.000 1.210 178 G CA -0.549 44.658 45.100 0.178 0.000 0.969 178 G HN 1.146 nan 8.290 nan 0.000 0.492 179 G N -0.856 108.062 108.800 0.198 0.000 2.440 179 G HA2 -0.183 3.778 3.960 0.001 0.000 0.218 179 G HA3 -0.183 3.778 3.960 0.001 0.000 0.218 179 G C 1.623 176.548 174.900 0.041 0.000 1.154 179 G CA 0.964 46.176 45.100 0.186 0.000 0.767 179 G HN 0.456 nan 8.290 nan 0.000 0.552 180 Q N 0.325 120.144 119.800 0.032 0.000 2.061 180 Q HA -0.139 4.201 4.340 0.001 0.000 0.204 180 Q C 2.964 178.954 176.000 -0.017 0.000 0.984 180 Q CA 2.219 58.023 55.803 0.001 0.000 0.846 180 Q CB -0.629 28.113 28.738 0.007 0.000 0.902 180 Q HN 0.614 nan 8.270 nan 0.000 0.421 181 K N 0.450 120.857 120.400 0.013 0.000 2.217 181 K HA 0.134 4.455 4.320 0.001 0.000 0.202 181 K C 2.062 178.583 176.600 -0.131 0.000 1.051 181 K CA 1.283 57.554 56.287 -0.027 0.000 0.952 181 K CB -0.713 31.809 32.500 0.037 0.000 0.736 181 K HN 0.328 nan 8.250 nan 0.000 0.453 182 A N 1.026 123.780 122.820 -0.111 0.000 1.930 182 A HA 0.302 4.622 4.320 0.001 0.000 0.217 182 A C 2.776 180.207 177.584 -0.256 0.000 1.175 182 A CA 1.808 53.662 52.037 -0.305 0.000 0.627 182 A CB -0.695 17.875 19.000 -0.716 0.000 0.815 182 A HN 0.799 nan 8.150 nan 0.000 0.443 183 A N -0.281 122.439 122.820 -0.168 0.000 1.898 183 A HA -0.170 4.151 4.320 0.001 0.000 0.216 183 A C 2.040 179.558 177.584 -0.110 0.000 1.181 183 A CA 1.745 53.708 52.037 -0.124 0.000 0.620 183 A CB -0.535 18.416 19.000 -0.082 0.000 0.819 183 A HN 0.663 nan 8.150 nan 0.000 0.442 184 E N 0.070 120.208 120.200 -0.103 0.000 2.051 184 E HA -0.233 4.118 4.350 0.001 0.000 0.192 184 E C 2.091 178.631 176.600 -0.101 0.000 0.991 184 E CA 1.753 58.101 56.400 -0.087 0.000 0.799 184 E CB -0.238 29.417 29.700 -0.075 0.000 0.748 184 E HN 0.787 nan 8.360 nan 0.000 0.449 185 M N -2.469 117.043 119.600 -0.147 0.000 2.595 185 M HA 0.239 4.720 4.480 0.001 0.000 0.248 185 M C 1.337 177.568 176.300 -0.115 0.000 1.119 185 M CA 1.449 56.663 55.300 -0.144 0.000 1.079 185 M CB 0.696 33.161 32.600 -0.223 0.000 1.472 185 M HN 0.192 nan 8.290 nan 0.000 0.501 186 G N 1.230 109.959 108.800 -0.119 0.000 2.194 186 G HA2 -0.275 3.686 3.960 0.001 0.000 0.236 186 G HA3 -0.275 3.686 3.960 0.001 0.000 0.236 186 G C 0.444 175.281 174.900 -0.105 0.000 0.987 186 G CA 0.296 45.341 45.100 -0.090 0.000 0.635 186 G HN 0.450 nan 8.290 nan 0.000 0.520 187 L N 0.948 122.079 121.223 -0.154 0.000 2.043 187 L HA 0.262 4.603 4.340 0.001 0.000 0.212 187 L C 1.679 178.433 176.870 -0.194 0.000 1.075 187 L CA 2.810 57.544 54.840 -0.176 0.000 0.752 187 L CB -0.222 41.684 42.059 -0.255 0.000 0.891 187 L HN 1.018 nan 8.230 nan 0.000 0.432 188 V N -4.770 115.018 119.914 -0.210 0.000 3.113 188 V HA 0.458 4.579 4.120 0.001 0.000 0.316 188 V C 0.822 176.843 176.094 -0.121 0.000 1.125 188 V CA -0.545 61.653 62.300 -0.171 0.000 1.026 188 V CB 1.388 33.098 31.823 -0.189 0.000 1.080 188 V HN 0.152 nan 8.190 nan 0.000 0.444 189 N N 0.323 118.964 118.700 -0.098 0.000 2.171 189 N HA 0.079 4.820 4.740 0.001 0.000 0.184 189 N C 0.096 175.563 175.510 -0.072 0.000 1.021 189 N CA 1.572 54.574 53.050 -0.079 0.000 0.854 189 N CB 0.027 38.473 38.487 -0.068 0.000 0.994 189 N HN 0.865 nan 8.380 nan 0.000 0.426 190 E N -1.493 118.665 120.200 -0.070 0.000 2.412 190 E HA 0.399 4.750 4.350 0.001 0.000 0.279 190 E C -1.530 175.039 176.600 -0.051 0.000 0.984 190 E CA -0.593 55.775 56.400 -0.055 0.000 0.788 190 E CB 2.290 31.965 29.700 -0.042 0.000 1.277 190 E HN -0.117 nan 8.360 nan 0.000 0.455 191 S N 1.064 116.741 115.700 -0.039 0.000 2.557 191 S HA 0.708 5.179 4.470 0.001 0.000 0.291 191 S C -1.122 173.465 174.600 -0.021 0.000 1.116 191 S CA -0.551 57.633 58.200 -0.026 0.000 0.992 191 S CB 1.192 64.381 63.200 -0.018 0.000 1.028 191 S HN 0.475 nan 8.310 nan 0.000 0.484 192 V N 1.888 121.791 119.914 -0.019 0.000 3.114 192 V HA 0.801 4.921 4.120 0.001 0.000 0.308 192 V C -3.104 172.979 176.094 -0.017 0.000 1.168 192 V CA -2.833 59.458 62.300 -0.016 0.000 1.015 192 V CB 1.224 33.039 31.823 -0.012 0.000 1.050 192 V HN 0.637 nan 8.190 nan 0.000 0.433 193 P HA 0.113 nan 4.420 nan 0.000 0.265 193 P C 0.776 178.064 177.300 -0.021 0.000 1.187 193 P CA 0.033 63.121 63.100 -0.019 0.000 0.766 193 P CB 0.552 32.244 31.700 -0.014 0.000 0.820 194 L N 4.772 125.977 121.223 -0.030 0.000 2.089 194 L HA -0.269 4.072 4.340 0.001 0.000 0.213 194 L C 2.090 178.951 176.870 -0.016 0.000 1.079 194 L CA 2.467 57.289 54.840 -0.030 0.000 0.758 194 L CB -1.418 40.614 42.059 -0.044 0.000 0.891 194 L HN 0.442 nan 8.230 nan 0.000 0.433 195 A N -1.528 121.283 122.820 -0.015 0.000 2.019 195 A HA -0.171 4.150 4.320 0.001 0.000 0.219 195 A C 2.185 179.766 177.584 -0.004 0.000 1.164 195 A CA 2.068 54.099 52.037 -0.010 0.000 0.644 195 A CB -0.825 18.169 19.000 -0.009 0.000 0.805 195 A HN 0.632 nan 8.150 nan 0.000 0.449 196 Q N -1.212 118.586 119.800 -0.003 0.000 2.247 196 Q HA 0.536 4.877 4.340 0.001 0.000 0.211 196 Q C 1.726 177.732 176.000 0.010 0.000 0.861 196 Q CA 0.618 56.423 55.803 0.003 0.000 0.949 196 Q CB -0.702 28.036 28.738 0.000 0.000 1.115 196 Q HN 0.560 nan 8.270 nan 0.000 0.507 197 L N 0.850 122.078 121.223 0.009 0.000 1.989 197 L HA -0.107 4.233 4.340 0.001 0.000 0.211 197 L C 2.480 179.378 176.870 0.047 0.000 1.071 197 L CA 2.741 57.592 54.840 0.018 0.000 0.749 197 L CB -0.421 41.644 42.059 0.010 0.000 0.890 197 L HN 0.525 nan 8.230 nan 0.000 0.431 198 R N -0.316 120.216 120.500 0.054 0.000 2.081 198 R HA -0.213 4.128 4.340 0.001 0.000 0.235 198 R C 2.237 178.596 176.300 0.098 0.000 1.131 198 R CA 1.786 57.943 56.100 0.094 0.000 0.960 198 R CB -0.358 29.973 30.300 0.051 0.000 0.856 198 R HN 0.768 nan 8.270 nan 0.000 0.436 199 E N -0.132 120.102 120.200 0.056 0.000 2.072 199 E HA -0.126 4.225 4.350 0.001 0.000 0.191 199 E C 1.857 178.485 176.600 0.046 0.000 0.985 199 E CA 1.437 57.867 56.400 0.050 0.000 0.801 199 E CB -0.285 29.433 29.700 0.029 0.000 0.750 199 E HN 0.199 nan 8.360 nan 0.000 0.452 200 V N 1.817 121.752 119.914 0.035 0.000 2.343 200 V HA -0.240 3.880 4.120 0.001 0.000 0.247 200 V C 2.427 178.538 176.094 0.028 0.000 1.051 200 V CA 2.279 64.593 62.300 0.023 0.000 1.036 200 V CB -0.833 30.996 31.823 0.010 0.000 0.654 200 V HN 0.413 nan 8.190 nan 0.000 0.451 201 T N 0.152 114.734 114.554 0.047 0.000 2.777 201 T HA -0.060 4.291 4.350 0.001 0.000 0.266 201 T C 1.837 176.563 174.700 0.043 0.000 1.040 201 T CA 1.528 63.654 62.100 0.044 0.000 1.141 201 T CB -0.226 68.688 68.868 0.076 0.000 0.868 201 T HN 0.334 nan 8.240 nan 0.000 0.444 202 I N 1.424 122.048 120.570 0.090 0.000 2.252 202 I HA -0.128 4.043 4.170 0.001 0.000 0.245 202 I C 3.246 179.392 176.117 0.048 0.000 1.102 202 I CA 1.587 62.943 61.300 0.093 0.000 1.385 202 I CB -0.691 37.406 38.000 0.161 0.000 1.064 202 I HN 0.359 nan 8.210 nan 0.000 0.414 203 E N 1.146 121.369 120.200 0.038 0.000 2.051 203 E HA -0.268 4.082 4.350 0.001 0.000 0.192 203 E C 2.063 178.668 176.600 0.008 0.000 0.991 203 E CA 1.606 58.019 56.400 0.021 0.000 0.799 203 E CB -1.024 28.686 29.700 0.016 0.000 0.748 203 E HN 0.375 nan 8.360 nan 0.000 0.449 204 L N 0.707 121.932 121.223 0.003 0.000 2.012 204 L HA 0.029 4.369 4.340 0.001 0.000 0.210 204 L C 2.787 179.649 176.870 -0.013 0.000 1.073 204 L CA 2.605 57.440 54.840 -0.009 0.000 0.748 204 L CB -0.956 41.095 42.059 -0.014 0.000 0.891 204 L HN 0.353 nan 8.230 nan 0.000 0.431 205 A N -0.569 122.241 122.820 -0.017 0.000 1.908 205 A HA -0.224 4.097 4.320 0.001 0.000 0.218 205 A C 2.446 180.020 177.584 -0.015 0.000 1.181 205 A CA 1.821 53.839 52.037 -0.031 0.000 0.627 205 A CB -0.556 18.404 19.000 -0.066 0.000 0.818 205 A HN 0.521 nan 8.150 nan 0.000 0.445 206 R N -0.872 119.627 120.500 -0.001 0.000 2.075 206 R HA -0.161 4.180 4.340 0.001 0.000 0.232 206 R C 2.240 178.539 176.300 -0.000 0.000 1.126 206 R CA 1.542 57.645 56.100 0.006 0.000 0.963 206 R CB -0.496 29.814 30.300 0.015 0.000 0.858 206 R HN 0.729 nan 8.270 nan 0.000 0.435 207 N N 0.870 119.568 118.700 -0.003 0.000 2.061 207 N HA -0.172 4.568 4.740 0.001 0.000 0.193 207 N C 1.732 177.236 175.510 -0.011 0.000 1.030 207 N CA 1.293 54.338 53.050 -0.008 0.000 0.856 207 N CB -0.122 38.358 38.487 -0.011 0.000 1.023 207 N HN 0.107 nan 8.380 nan 0.000 0.424 208 L N 0.026 121.242 121.223 -0.012 0.000 2.141 208 L HA -0.100 4.241 4.340 0.001 0.000 0.209 208 L C 2.117 178.981 176.870 -0.010 0.000 1.094 208 L CA 0.612 55.444 54.840 -0.013 0.000 0.763 208 L CB -0.402 41.649 42.059 -0.013 0.000 0.908 208 L HN 0.296 nan 8.230 nan 0.000 0.437 209 L N -0.391 120.827 121.223 -0.008 0.000 2.275 209 L HA -0.179 4.161 4.340 0.001 0.000 0.215 209 L C 2.279 179.146 176.870 -0.004 0.000 1.119 209 L CA 1.005 55.843 54.840 -0.004 0.000 0.790 209 L CB -0.392 41.668 42.059 0.001 0.000 0.919 209 L HN 0.312 nan 8.230 nan 0.000 0.443 210 E N -0.262 119.935 120.200 -0.005 0.000 2.338 210 E HA -0.078 4.273 4.350 0.001 0.000 0.197 210 E C 0.283 176.878 176.600 -0.009 0.000 1.007 210 E CA 0.466 56.863 56.400 -0.005 0.000 0.849 210 E CB 0.255 29.952 29.700 -0.005 0.000 0.774 210 E HN 0.266 nan 8.360 nan 0.000 0.506 211 K N 1.418 121.810 120.400 -0.013 0.000 2.118 211 K HA 0.108 4.429 4.320 0.001 0.000 0.264 211 K C 0.095 176.684 176.600 -0.019 0.000 1.000 211 K CA -0.564 55.712 56.287 -0.017 0.000 0.929 211 K CB 0.344 32.831 32.500 -0.021 0.000 1.021 211 K HN -0.062 nan 8.250 nan 0.000 0.463 212 N N 2.864 121.551 118.700 -0.021 0.000 2.434 212 N HA -0.029 4.712 4.740 0.001 0.000 0.268 212 N C -1.801 173.689 175.510 -0.033 0.000 1.256 212 N CA -0.967 52.068 53.050 -0.024 0.000 0.914 212 N CB 0.693 39.166 38.487 -0.024 0.000 1.088 212 N HN 0.142 nan 8.380 nan 0.000 0.478 213 P HA -0.171 nan 4.420 nan 0.000 0.215 213 P C 1.446 178.706 177.300 -0.066 0.000 1.157 213 P CA 0.942 64.014 63.100 -0.045 0.000 0.874 213 P CB 0.327 32.004 31.700 -0.039 0.000 0.790 214 V N -0.939 118.939 119.914 -0.061 0.000 2.515 214 V HA -0.160 3.961 4.120 0.001 0.000 0.250 214 V C 2.383 178.427 176.094 -0.082 0.000 1.058 214 V CA 1.549 63.806 62.300 -0.073 0.000 1.064 214 V CB -0.940 30.853 31.823 -0.051 0.000 0.675 214 V HN -0.026 nan 8.190 nan 0.000 0.461 215 V N -0.603 119.273 119.914 -0.064 0.000 2.346 215 V HA -0.153 3.968 4.120 0.001 0.000 0.244 215 V C 2.317 178.369 176.094 -0.069 0.000 1.037 215 V CA 1.524 63.789 62.300 -0.059 0.000 1.029 215 V CB -0.485 31.314 31.823 -0.041 0.000 0.663 215 V HN 0.468 nan 8.190 nan 0.000 0.454 216 L N 0.571 121.756 121.223 -0.064 0.000 2.043 216 L HA -0.196 4.145 4.340 0.001 0.000 0.212 216 L C 2.570 179.377 176.870 -0.104 0.000 1.075 216 L CA 2.109 56.911 54.840 -0.064 0.000 0.752 216 L CB -0.860 41.170 42.059 -0.047 0.000 0.891 216 L HN 0.226 nan 8.230 nan 0.000 0.432 217 R N -0.769 119.633 120.500 -0.164 0.000 2.083 217 R HA -0.199 4.142 4.340 0.001 0.000 0.237 217 R C 2.115 178.179 176.300 -0.393 0.000 1.137 217 R CA 1.645 57.535 56.100 -0.349 0.000 0.951 217 R CB -0.423 29.668 30.300 -0.349 0.000 0.851 217 R HN 0.503 nan 8.270 nan 0.000 0.434 218 A N 0.517 123.211 122.820 -0.210 0.000 1.933 218 A HA -0.089 4.232 4.320 0.001 0.000 0.218 218 A C 2.316 179.865 177.584 -0.058 0.000 1.175 218 A CA 1.671 53.633 52.037 -0.126 0.000 0.628 218 A CB -0.629 18.315 19.000 -0.094 0.000 0.814 218 A HN 0.558 nan 8.150 nan 0.000 0.444 219 A N 0.999 123.789 122.820 -0.050 0.000 1.855 219 A HA -0.166 4.155 4.320 0.001 0.000 0.215 219 A C 2.164 179.794 177.584 0.078 0.000 1.191 219 A CA 1.995 54.033 52.037 0.001 0.000 0.613 219 A CB -0.513 18.476 19.000 -0.017 0.000 0.829 219 A HN 0.681 nan 8.150 nan 0.000 0.442 220 K N -0.770 119.669 120.400 0.066 0.000 2.057 220 K HA -0.182 4.139 4.320 0.001 0.000 0.206 220 K C 1.792 178.579 176.600 0.311 0.000 1.050 220 K CA 1.646 58.032 56.287 0.165 0.000 0.935 220 K CB -0.755 31.819 32.500 0.123 0.000 0.715 220 K HN 0.717 nan 8.250 nan 0.000 0.439 221 H N 0.393 119.541 119.070 0.131 0.000 2.321 221 H HA -0.054 4.502 4.556 0.001 0.000 0.300 221 H C 2.416 177.859 175.328 0.192 0.000 1.087 221 H CA 0.690 56.827 56.048 0.149 0.000 1.319 221 H CB -0.048 29.791 29.762 0.128 0.000 1.379 221 H HN 0.536 nan 8.280 nan 0.000 0.501 222 G N 0.610 109.595 108.800 0.309 0.000 2.418 222 G HA2 -0.300 3.661 3.960 0.001 0.000 0.217 222 G HA3 -0.300 3.661 3.960 0.001 0.000 0.217 222 G C 1.557 176.602 174.900 0.243 0.000 1.158 222 G CA 0.673 45.948 45.100 0.291 0.000 0.771 222 G HN 0.375 nan 8.290 nan 0.000 0.545 223 F N 1.597 121.607 119.950 0.101 0.000 2.095 223 F HA -0.033 4.494 4.527 0.001 0.000 0.298 223 F C 2.716 178.546 175.800 0.049 0.000 1.104 223 F CA 2.056 60.085 58.000 0.049 0.000 1.232 223 F CB -0.065 38.948 39.000 0.022 0.000 0.987 223 F HN 0.035 nan 8.300 nan 0.000 0.475 224 K N -0.321 120.112 120.400 0.056 0.000 2.057 224 K HA -0.209 4.112 4.320 0.001 0.000 0.207 224 K C 2.221 178.725 176.600 -0.161 0.000 1.049 224 K CA 1.511 57.777 56.287 -0.035 0.000 0.931 224 K CB -0.262 32.311 32.500 0.122 0.000 0.714 224 K HN 0.116 nan 8.250 nan 0.000 0.440 225 R N 1.391 121.832 120.500 -0.098 0.000 2.090 225 R HA -0.109 4.232 4.340 0.001 0.000 0.228 225 R C 2.420 178.537 176.300 -0.304 0.000 1.110 225 R CA 1.673 57.643 56.100 -0.217 0.000 0.973 225 R CB -0.834 29.281 30.300 -0.308 0.000 0.869 225 R HN 0.484 nan 8.270 nan 0.000 0.440 226 C N 0.310 119.469 119.300 -0.235 0.000 2.419 226 C HA 0.078 4.539 4.460 0.001 0.000 0.283 226 C C 2.164 176.972 174.990 -0.303 0.000 1.373 226 C CA 0.334 59.209 59.018 -0.238 0.000 1.781 226 C CB -0.921 26.718 27.740 -0.168 0.000 1.886 226 C HN 0.435 nan 8.230 nan 0.000 0.520 227 R N 1.347 121.614 120.500 -0.387 0.000 2.127 227 R HA -0.119 4.222 4.340 0.001 0.000 0.238 227 R C 2.093 178.283 176.300 -0.185 0.000 1.134 227 R CA 1.999 57.917 56.100 -0.302 0.000 0.975 227 R CB -0.398 29.709 30.300 -0.320 0.000 0.865 227 R HN 0.737 nan 8.270 nan 0.000 0.447 228 E N -0.014 120.074 120.200 -0.188 0.000 2.435 228 E HA -0.005 4.346 4.350 0.001 0.000 0.195 228 E C -0.215 176.313 176.600 -0.121 0.000 1.029 228 E CA 0.238 56.554 56.400 -0.141 0.000 0.865 228 E CB 0.247 29.854 29.700 -0.157 0.000 0.833 228 E HN 0.028 nan 8.360 nan 0.000 0.510 229 L N 0.744 121.883 121.223 -0.139 0.000 2.322 229 L HA 0.204 4.545 4.340 0.001 0.000 0.269 229 L C 0.677 177.527 176.870 -0.033 0.000 1.012 229 L CA -0.619 54.161 54.840 -0.098 0.000 0.815 229 L CB 1.493 43.466 42.059 -0.143 0.000 1.295 229 L HN -0.075 nan 8.230 nan 0.000 0.438 230 T N -3.025 111.546 114.554 0.027 0.000 2.726 230 T HA 0.044 4.395 4.350 0.001 0.000 0.294 230 T C 0.975 175.772 174.700 0.162 0.000 1.013 230 T CA -0.068 62.108 62.100 0.127 0.000 0.996 230 T CB 0.330 69.271 68.868 0.122 0.000 1.016 230 T HN 0.437 nan 8.240 nan 0.000 0.529 231 W N 0.869 122.169 121.300 -0.000 0.000 2.335 231 W HA 0.039 4.700 4.660 0.001 0.000 0.311 231 W C 2.491 179.027 176.519 0.028 0.000 1.213 231 W CA 1.362 58.714 57.345 0.012 0.000 1.274 231 W CB -0.868 28.599 29.460 0.011 0.000 1.148 231 W HN 0.817 nan 8.180 nan 0.000 0.498 232 E N -0.240 120.113 120.200 0.255 0.000 2.106 232 E HA -0.210 4.141 4.350 0.001 0.000 0.192 232 E C 1.987 178.660 176.600 0.122 0.000 0.984 232 E CA 1.534 58.033 56.400 0.165 0.000 0.806 232 E CB -0.644 29.132 29.700 0.126 0.000 0.750 232 E HN 0.382 nan 8.360 nan 0.000 0.458 233 Q N 0.212 120.072 119.800 0.099 0.000 2.124 233 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 233 Q C 1.748 177.806 176.000 0.096 0.000 0.977 233 Q CA 1.028 56.877 55.803 0.077 0.000 0.850 233 Q CB -0.087 28.673 28.738 0.037 0.000 0.901 233 Q HN 0.258 nan 8.270 nan 0.000 0.429 234 N N 0.648 119.388 118.700 0.067 0.000 2.244 234 N HA -0.162 4.579 4.740 0.001 0.000 0.183 234 N C 1.535 177.080 175.510 0.059 0.000 1.016 234 N CA 0.800 53.888 53.050 0.063 0.000 0.866 234 N CB -0.061 38.376 38.487 -0.084 0.000 0.980 234 N HN 0.356 nan 8.380 nan 0.000 0.430 235 E N 0.833 121.083 120.200 0.084 0.000 2.070 235 E HA -0.237 4.114 4.350 0.001 0.000 0.197 235 E C 1.291 178.016 176.600 0.209 0.000 1.004 235 E CA 1.451 57.936 56.400 0.142 0.000 0.805 235 E CB 0.023 29.835 29.700 0.186 0.000 0.744 235 E HN 0.179 nan 8.360 nan 0.000 0.451 236 D N -0.725 119.778 120.400 0.171 0.000 2.085 236 D HA -0.183 4.458 4.640 0.001 0.000 0.199 236 D C 1.952 178.348 176.300 0.159 0.000 0.981 236 D CA 1.258 55.356 54.000 0.164 0.000 0.834 236 D CB -0.543 40.335 40.800 0.131 0.000 0.992 236 D HN 0.330 nan 8.370 nan 0.000 0.457 237 Y N 0.938 121.261 120.300 0.039 0.000 2.114 237 Y HA -0.129 4.422 4.550 0.001 0.000 0.284 237 Y C 2.253 178.155 175.900 0.003 0.000 1.143 237 Y CA 1.659 59.769 58.100 0.016 0.000 1.135 237 Y CB -0.352 38.102 38.460 -0.011 0.000 0.980 237 Y HN -0.030 nan 8.280 nan 0.000 0.499 238 L N -1.105 120.006 121.223 -0.188 0.000 2.141 238 L HA -0.224 4.117 4.340 0.001 0.000 0.209 238 L C 2.143 178.841 176.870 -0.287 0.000 1.094 238 L CA 1.384 56.021 54.840 -0.338 0.000 0.763 238 L CB -0.763 41.144 42.059 -0.253 0.000 0.908 238 L HN 0.290 nan 8.230 nan 0.000 0.437 239 Y N -0.265 119.967 120.300 -0.114 0.000 2.200 239 Y HA -0.223 4.328 4.550 0.002 0.000 0.290 239 Y C 2.682 178.519 175.900 -0.105 0.000 1.137 239 Y CA 0.863 58.913 58.100 -0.084 0.000 1.163 239 Y CB -0.276 38.160 38.460 -0.040 0.000 0.988 239 Y HN 0.137 nan 8.280 nan 0.000 0.518 240 A N 0.518 123.365 122.820 0.045 0.000 1.892 240 A HA -0.249 4.072 4.320 0.001 0.000 0.218 240 A C 2.171 179.688 177.584 -0.111 0.000 1.188 240 A CA 1.919 53.938 52.037 -0.031 0.000 0.631 240 A CB -0.444 18.545 19.000 -0.019 0.000 0.822 240 A HN 0.222 nan 8.150 nan 0.000 0.447 241 K N -0.280 119.957 120.400 -0.271 0.000 2.097 241 K HA -0.072 4.249 4.320 0.001 0.000 0.206 241 K C 1.947 178.471 176.600 -0.128 0.000 1.049 241 K CA 0.892 57.032 56.287 -0.245 0.000 0.933 241 K CB -0.884 31.389 32.500 -0.379 0.000 0.717 241 K HN 0.506 nan 8.250 nan 0.000 0.442 242 L N 1.909 123.073 121.223 -0.098 0.000 1.994 242 L HA -0.209 4.132 4.340 0.001 0.000 0.208 242 L C 1.297 178.165 176.870 -0.004 0.000 1.071 242 L CA 2.092 56.911 54.840 -0.035 0.000 0.745 242 L CB -0.720 41.350 42.059 0.018 0.000 0.892 242 L HN 0.132 nan 8.230 nan 0.000 0.431 243 D N -0.641 119.769 120.400 0.016 0.000 2.178 243 D HA -0.232 4.409 4.640 0.001 0.000 0.202 243 D C 2.086 178.383 176.300 -0.005 0.000 0.974 243 D CA 1.120 55.127 54.000 0.012 0.000 0.841 243 D CB -0.022 40.790 40.800 0.019 0.000 0.953 243 D HN 0.516 nan 8.370 nan 0.000 0.478 244 Q N 0.877 120.667 119.800 -0.018 0.000 2.046 244 Q HA -0.165 4.175 4.340 0.001 0.000 0.200 244 Q C 2.109 178.095 176.000 -0.022 0.000 0.975 244 Q CA 2.125 57.917 55.803 -0.018 0.000 0.836 244 Q CB 0.011 28.735 28.738 -0.024 0.000 0.896 244 Q HN 0.265 nan 8.270 nan 0.000 0.428 245 S N 0.331 116.011 115.700 -0.034 0.000 2.353 245 S HA -0.235 4.235 4.470 0.001 0.000 0.222 245 S C 1.927 176.512 174.600 -0.024 0.000 1.035 245 S CA 1.265 59.443 58.200 -0.036 0.000 1.025 245 S CB -0.520 62.653 63.200 -0.046 0.000 0.902 245 S HN 0.437 nan 8.310 nan 0.000 0.440 246 R N 0.631 121.122 120.500 -0.016 0.000 2.103 246 R HA -0.041 4.300 4.340 0.001 0.000 0.242 246 R C 2.498 178.792 176.300 -0.009 0.000 1.142 246 R CA 1.614 57.708 56.100 -0.010 0.000 0.960 246 R CB -0.780 29.518 30.300 -0.003 0.000 0.858 246 R HN 0.476 nan 8.270 nan 0.000 0.439 247 L N 0.781 121.999 121.223 -0.008 0.000 1.994 247 L HA -0.124 4.217 4.340 0.001 0.000 0.208 247 L C 1.902 178.767 176.870 -0.009 0.000 1.071 247 L CA 1.698 56.534 54.840 -0.007 0.000 0.745 247 L CB -0.202 41.855 42.059 -0.004 0.000 0.892 247 L HN 0.139 nan 8.230 nan 0.000 0.431 248 L N -0.655 120.560 121.223 -0.012 0.000 2.376 248 L HA -0.041 4.300 4.340 0.001 0.000 0.219 248 L C 0.313 177.173 176.870 -0.017 0.000 1.133 248 L CA 0.265 55.097 54.840 -0.014 0.000 0.816 248 L CB -0.610 41.439 42.059 -0.017 0.000 0.933 248 L HN 0.338 nan 8.230 nan 0.000 0.449 249 D N -0.468 119.920 120.400 -0.019 0.000 2.393 249 D HA 0.038 4.679 4.640 0.001 0.000 0.232 249 D C 0.906 177.197 176.300 -0.014 0.000 1.192 249 D CA 0.157 54.145 54.000 -0.019 0.000 0.882 249 D CB 1.184 41.971 40.800 -0.022 0.000 1.038 249 D HN -0.106 nan 8.370 nan 0.000 0.499 250 T N 2.139 116.686 114.554 -0.013 0.000 2.901 250 T HA 0.209 4.560 4.350 0.001 0.000 0.252 250 T C 1.622 176.318 174.700 -0.008 0.000 1.035 250 T CA 0.693 62.788 62.100 -0.009 0.000 1.142 250 T CB -0.528 68.335 68.868 -0.007 0.000 0.869 250 T HN 0.660 nan 8.240 nan 0.000 0.442 251 G N 1.541 110.336 108.800 -0.008 0.000 4.982 251 G HA2 -0.097 3.864 3.960 0.001 0.000 0.351 251 G HA3 -0.097 3.864 3.960 0.001 0.000 0.351 251 G C 0.787 175.681 174.900 -0.009 0.000 1.462 251 G CA 0.625 45.719 45.100 -0.010 0.000 1.248 251 G HN 1.673 nan 8.290 nan 0.000 0.842 252 G N -0.552 108.243 108.800 -0.009 0.000 2.728 252 G HA2 0.270 4.231 3.960 0.001 0.000 0.686 252 G HA3 0.270 4.231 3.960 0.001 0.000 0.686 252 G C -0.123 174.772 174.900 -0.009 0.000 1.337 252 G CA 0.824 45.919 45.100 -0.008 0.000 0.861 252 G HN 2.022 nan 8.290 nan 0.000 0.597 253 R N 1.031 121.527 120.500 -0.008 0.000 2.402 253 R HA 0.452 4.793 4.340 0.001 0.000 0.290 253 R C 0.384 176.681 176.300 -0.005 0.000 1.321 253 R CA 0.028 56.123 56.100 -0.008 0.000 1.283 253 R CB 0.376 30.671 30.300 -0.008 0.000 1.111 253 R HN 0.858 nan 8.270 nan 0.000 0.578 254 E N 1.754 121.951 120.200 -0.005 0.000 2.734 254 E HA 0.093 4.444 4.350 0.001 0.000 0.211 254 E C 1.122 177.720 176.600 -0.003 0.000 0.991 254 E CA 0.211 56.609 56.400 -0.004 0.000 1.065 254 E CB 0.688 30.386 29.700 -0.004 0.000 1.047 254 E HN 0.582 nan 8.360 nan 0.000 0.470 255 Q N 2.033 121.831 119.800 -0.003 0.000 1.910 255 Q HA -0.204 4.136 4.340 0.001 0.000 0.241 255 Q C 1.491 177.490 176.000 -0.001 0.000 1.057 255 Q CA 2.431 58.233 55.803 -0.002 0.000 0.898 255 Q CB -2.182 26.555 28.738 -0.002 0.000 1.016 255 Q HN 0.650 nan 8.270 nan 0.000 0.424 256 G N 0.000 108.800 108.800 0.000 0.000 5.446 256 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 256 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 256 G CA 0.000 45.101 45.100 0.001 0.000 0.502 256 G HN 0.000 nan 8.290 nan 0.000 0.925