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 2dfk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQTIKCVVVG DGAVGKTCLL ISYTTNKFPS EYVPTVFDNY AVTVMIGGEP DATA SEQUENCE YTLGLFDTAG QEDYDRLRPL SYPQTDVFLV CFSVVSPSSF ENVKEKWVPE DATA SEQUENCE ITHHcPKTPF LLVGTQIDLR DDPSTIEKLA KNKQKPITPE TAEKLARDLK DATA SEQUENCE AVKYVECSAL TQKGLKNVFD EAILAALEPX XXXKSRRcVL L 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 0.000 176.237 176.300 -0.104 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.105 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.084 0.000 1.302 2 Q N 2.565 122.257 119.800 -0.179 0.000 2.373 2 Q HA 0.496 4.838 4.340 0.002 0.000 0.255 2 Q C -0.367 175.649 176.000 0.027 0.000 0.980 2 Q CA -0.059 55.690 55.803 -0.090 0.000 0.882 2 Q CB 0.807 29.481 28.738 -0.107 0.000 1.249 2 Q HN 0.695 nan 8.270 nan 0.000 0.438 3 T N -1.025 113.585 114.554 0.094 0.000 2.912 3 T HA 0.757 5.108 4.350 0.002 0.000 0.288 3 T C -0.053 174.740 174.700 0.154 0.000 1.030 3 T CA -0.887 61.290 62.100 0.127 0.000 1.020 3 T CB 0.970 69.892 68.868 0.090 0.000 1.056 3 T HN 0.547 nan 8.240 nan 0.000 0.480 4 I N 1.589 122.251 120.570 0.152 0.000 2.411 4 I HA 0.399 4.570 4.170 0.002 0.000 0.284 4 I C -0.129 176.060 176.117 0.121 0.000 1.012 4 I CA -0.849 60.519 61.300 0.115 0.000 1.119 4 I CB 1.886 39.947 38.000 0.102 0.000 1.261 4 I HN 0.641 nan 8.210 nan 0.000 0.448 5 K N 6.265 126.712 120.400 0.078 0.000 2.248 5 K HA 0.474 4.796 4.320 0.002 0.000 0.281 5 K C -1.101 175.514 176.600 0.024 0.000 1.054 5 K CA -0.359 55.984 56.287 0.093 0.000 0.903 5 K CB 1.236 33.709 32.500 -0.045 0.000 1.077 5 K HN 0.724 nan 8.250 nan 0.000 0.474 6 C N 5.568 124.952 119.300 0.140 0.000 2.301 6 C HA 0.579 5.041 4.460 0.002 0.000 0.323 6 C C -0.920 174.158 174.990 0.146 0.000 1.265 6 C CA -0.479 58.589 59.018 0.082 0.000 1.503 6 C CB 0.134 27.968 27.740 0.158 0.000 2.195 6 C HN 0.628 nan 8.230 nan 0.000 0.477 7 V N 7.002 126.910 119.914 -0.010 0.000 2.417 7 V HA 0.461 4.582 4.120 0.002 0.000 0.291 7 V C -0.125 176.074 176.094 0.176 0.000 1.024 7 V CA -0.416 61.951 62.300 0.111 0.000 0.861 7 V CB 1.781 33.623 31.823 0.031 0.000 0.985 7 V HN 0.716 nan 8.190 nan 0.000 0.436 8 V N 6.290 126.307 119.914 0.171 0.000 2.350 8 V HA 0.558 4.679 4.120 0.002 0.000 0.276 8 V C 0.024 176.140 176.094 0.036 0.000 1.028 8 V CA -0.342 62.008 62.300 0.083 0.000 0.860 8 V CB 1.423 33.266 31.823 0.033 0.000 0.990 8 V HN 0.746 nan 8.190 nan 0.000 0.453 9 V N 2.343 122.223 119.914 -0.057 0.000 3.074 9 V HA 1.168 5.289 4.120 0.002 0.000 0.314 9 V C 0.075 175.794 176.094 -0.627 0.000 1.117 9 V CA 0.040 62.159 62.300 -0.301 0.000 1.014 9 V CB 1.652 33.329 31.823 -0.244 0.000 1.057 9 V HN 1.406 nan 8.190 nan 0.000 0.438 10 G N 0.961 108.999 108.800 -1.269 0.000 2.368 10 G HA2 0.264 4.225 3.960 0.002 0.000 0.302 10 G HA3 0.264 4.225 3.960 0.002 0.000 0.302 10 G C -1.668 172.779 174.900 -0.755 0.000 1.329 10 G CA -0.506 43.801 45.100 -1.322 0.000 0.935 10 G HN 0.936 nan 8.290 nan 0.000 0.590 11 D N -0.086 120.231 120.400 -0.139 0.000 2.378 11 D HA 0.471 5.113 4.640 0.002 0.000 0.238 11 D C 1.282 177.622 176.300 0.067 0.000 1.180 11 D CA 1.177 55.291 54.000 0.191 0.000 0.895 11 D CB 0.652 41.609 40.800 0.261 0.000 1.192 11 D HN 0.766 nan 8.370 nan 0.000 0.438 12 G N -0.589 108.276 108.800 0.107 0.000 2.491 12 G HA2 0.376 4.337 3.960 0.002 0.000 0.242 12 G HA3 0.376 4.337 3.960 0.002 0.000 0.242 12 G C 0.540 175.472 174.900 0.053 0.000 1.266 12 G CA 0.154 45.292 45.100 0.065 0.000 0.844 12 G HN 0.878 nan 8.290 nan 0.000 0.571 13 A N -0.269 122.572 122.820 0.035 0.000 2.860 13 A HA -0.173 4.148 4.320 0.002 0.000 0.267 13 A C 1.529 179.128 177.584 0.024 0.000 1.421 13 A CA 1.772 53.827 52.037 0.029 0.000 0.831 13 A CB -2.100 16.924 19.000 0.039 0.000 1.041 13 A HN 2.268 nan 8.150 nan 0.000 0.623 14 V N -3.648 116.273 119.914 0.012 0.000 3.647 14 V HA 0.593 4.715 4.120 0.002 0.000 0.279 14 V C 1.598 177.670 176.094 -0.036 0.000 1.314 14 V CA 1.059 63.359 62.300 0.001 0.000 1.125 14 V CB -0.287 31.544 31.823 0.013 0.000 0.907 14 V HN 2.466 nan 8.190 nan 0.000 0.434 15 G N 0.841 109.620 108.800 -0.035 0.000 2.132 15 G HA2 -0.270 3.691 3.960 0.002 0.000 0.228 15 G HA3 -0.270 3.691 3.960 0.002 0.000 0.228 15 G C 0.666 175.524 174.900 -0.069 0.000 1.000 15 G CA 0.521 45.590 45.100 -0.051 0.000 0.693 15 G HN 0.504 nan 8.290 nan 0.000 0.515 16 K N -0.458 119.900 120.400 -0.070 0.000 2.034 16 K HA -0.201 4.120 4.320 0.002 0.000 0.214 16 K C 2.835 179.374 176.600 -0.101 0.000 1.051 16 K CA 2.317 58.554 56.287 -0.083 0.000 0.931 16 K CB -0.311 32.145 32.500 -0.073 0.000 0.715 16 K HN 0.589 nan 8.250 nan 0.000 0.446 17 T N -0.693 113.813 114.554 -0.079 0.000 2.942 17 T HA -0.087 4.264 4.350 0.002 0.000 0.265 17 T C 2.232 176.854 174.700 -0.129 0.000 1.062 17 T CA 1.139 63.179 62.100 -0.101 0.000 1.139 17 T CB -0.434 68.437 68.868 0.005 0.000 0.883 17 T HN 0.272 nan 8.240 nan 0.000 0.468 18 C N 0.870 120.115 119.300 -0.092 0.000 2.413 18 C HA 0.098 4.559 4.460 0.002 0.000 0.276 18 C C 2.614 177.547 174.990 -0.096 0.000 1.248 18 C CA 0.780 59.744 59.018 -0.089 0.000 1.742 18 C CB -1.637 26.061 27.740 -0.069 0.000 2.017 18 C HN 0.703 nan 8.230 nan 0.000 0.481 19 L N 0.162 121.330 121.223 -0.093 0.000 2.012 19 L HA -0.169 4.173 4.340 0.002 0.000 0.210 19 L C 2.423 179.249 176.870 -0.074 0.000 1.073 19 L CA 1.740 56.547 54.840 -0.054 0.000 0.748 19 L CB -0.306 41.723 42.059 -0.050 0.000 0.891 19 L HN 0.333 nan 8.230 nan 0.000 0.431 20 L N -0.565 120.510 121.223 -0.248 0.000 2.056 20 L HA -0.219 4.123 4.340 0.002 0.000 0.207 20 L C 2.457 179.050 176.870 -0.461 0.000 1.078 20 L CA 1.277 55.789 54.840 -0.546 0.000 0.749 20 L CB -0.337 40.942 42.059 -1.301 0.000 0.901 20 L HN 0.261 nan 8.230 nan 0.000 0.433 21 I N -0.989 119.398 120.570 -0.305 0.000 2.226 21 I HA -0.320 3.851 4.170 0.002 0.000 0.245 21 I C 2.786 178.837 176.117 -0.111 0.000 1.100 21 I CA 1.604 62.840 61.300 -0.106 0.000 1.374 21 I CB -0.230 37.740 38.000 -0.050 0.000 1.057 21 I HN 0.235 nan 8.210 nan 0.000 0.413 22 S N -0.307 115.338 115.700 -0.092 0.000 2.406 22 S HA -0.210 4.262 4.470 0.002 0.000 0.228 22 S C 2.148 176.721 174.600 -0.045 0.000 1.020 22 S CA 0.745 58.907 58.200 -0.064 0.000 0.965 22 S CB -0.356 62.819 63.200 -0.041 0.000 0.798 22 S HN 0.490 nan 8.310 nan 0.000 0.488 23 Y N 2.742 122.923 120.300 -0.198 0.000 2.242 23 Y HA -0.033 4.518 4.550 0.002 0.000 0.291 23 Y C 2.530 178.271 175.900 -0.265 0.000 1.137 23 Y CA 2.027 59.974 58.100 -0.256 0.000 1.181 23 Y CB -0.655 37.492 38.460 -0.523 0.000 0.989 23 Y HN 0.491 nan 8.280 nan 0.000 0.527 24 T N -3.035 111.339 114.554 -0.300 0.000 3.060 24 T HA 0.194 4.545 4.350 0.002 0.000 0.249 24 T C 0.649 175.148 174.700 -0.335 0.000 1.079 24 T CA 0.353 62.199 62.100 -0.423 0.000 1.013 24 T CB -0.660 67.817 68.868 -0.652 0.000 0.975 24 T HN 0.301 nan 8.240 nan 0.000 0.518 25 T N -0.393 114.021 114.554 -0.233 0.000 2.910 25 T HA 0.607 4.958 4.350 0.002 0.000 0.287 25 T C -0.823 173.786 174.700 -0.153 0.000 1.050 25 T CA -0.959 61.041 62.100 -0.167 0.000 1.011 25 T CB 1.654 70.447 68.868 -0.125 0.000 1.195 25 T HN -0.028 nan 8.240 nan 0.000 0.540 26 N N 0.222 118.840 118.700 -0.137 0.000 2.886 26 N HA 0.294 5.035 4.740 0.002 0.000 0.285 26 N C -0.931 174.451 175.510 -0.214 0.000 1.706 26 N CA -0.471 52.477 53.050 -0.170 0.000 0.904 26 N CB 0.233 38.617 38.487 -0.172 0.000 1.224 26 N HN 0.447 nan 8.380 nan 0.000 0.488 27 K N 0.792 121.093 120.400 -0.165 0.000 2.185 27 K HA 0.236 4.557 4.320 0.002 0.000 0.271 27 K C -0.262 176.214 176.600 -0.207 0.000 1.013 27 K CA -0.417 55.797 56.287 -0.121 0.000 0.943 27 K CB 1.019 33.502 32.500 -0.028 0.000 0.998 27 K HN 0.147 nan 8.250 nan 0.000 0.468 28 F N 2.720 122.664 119.950 -0.009 0.000 2.563 28 F HA 0.016 4.544 4.527 0.002 0.000 0.363 28 F C -0.996 174.801 175.800 -0.005 0.000 1.123 28 F CA -1.420 56.577 58.000 -0.005 0.000 1.307 28 F CB 0.161 39.161 39.000 0.001 0.000 1.115 28 F HN 0.492 nan 8.300 nan 0.000 0.592 29 P HA -0.150 nan 4.420 nan 0.000 0.220 29 P C 1.259 178.615 177.300 0.093 0.000 1.148 29 P CA 1.501 64.653 63.100 0.086 0.000 0.803 29 P CB -0.162 31.577 31.700 0.064 0.000 0.782 30 S N -1.599 114.174 115.700 0.120 0.000 2.515 30 S HA -0.056 4.415 4.470 0.002 0.000 0.231 30 S C 0.769 175.428 174.600 0.098 0.000 0.987 30 S CA 0.161 58.412 58.200 0.086 0.000 0.936 30 S CB -0.888 62.345 63.200 0.056 0.000 0.766 30 S HN 0.249 nan 8.310 nan 0.000 0.528 31 E N 0.657 120.934 120.200 0.128 0.000 2.374 31 E HA 0.208 4.559 4.350 0.002 0.000 0.260 31 E C -0.662 176.020 176.600 0.137 0.000 1.101 31 E CA -0.801 55.681 56.400 0.137 0.000 0.907 31 E CB 0.349 30.139 29.700 0.150 0.000 1.014 31 E HN 0.432 nan 8.360 nan 0.000 0.427 32 Y N 1.405 121.726 120.300 0.035 0.000 2.610 32 Y HA 0.100 4.651 4.550 0.002 0.000 0.332 32 Y C -0.658 175.259 175.900 0.027 0.000 1.201 32 Y CA -0.201 57.915 58.100 0.027 0.000 1.465 32 Y CB 0.503 38.977 38.460 0.023 0.000 1.283 32 Y HN 0.117 nan 8.280 nan 0.000 0.563 33 V N 9.373 128.864 119.914 -0.705 0.000 2.328 33 V HA 0.292 4.413 4.120 0.002 0.000 0.278 33 V C -2.005 173.554 176.094 -0.892 0.000 1.021 33 V CA -1.979 59.977 62.300 -0.573 0.000 0.838 33 V CB 0.812 32.470 31.823 -0.276 0.000 0.999 33 V HN 0.755 nan 8.190 nan 0.000 0.447 34 P HA 0.009 nan 4.420 nan 0.000 0.267 34 P C 0.988 178.191 177.300 -0.161 0.000 1.201 34 P CA 0.297 63.214 63.100 -0.305 0.000 0.775 34 P CB 0.575 32.243 31.700 -0.053 0.000 0.854 35 T N 0.338 114.870 114.554 -0.037 0.000 3.088 35 T HA 0.114 4.465 4.350 0.002 0.000 0.259 35 T C 0.394 175.122 174.700 0.046 0.000 1.122 35 T CA 0.449 62.556 62.100 0.012 0.000 1.095 35 T CB -0.084 68.821 68.868 0.061 0.000 0.930 35 T HN 0.089 nan 8.240 nan 0.000 0.508 36 V N 1.590 121.541 119.914 0.063 0.000 2.656 36 V HA 0.600 4.721 4.120 0.002 0.000 0.307 36 V C -1.338 174.839 176.094 0.138 0.000 1.051 36 V CA -1.195 61.162 62.300 0.094 0.000 0.893 36 V CB 1.955 33.820 31.823 0.070 0.000 0.999 36 V HN 0.347 nan 8.190 nan 0.000 0.426 37 F N 3.788 123.733 119.950 -0.008 0.000 2.460 37 F HA 0.562 5.090 4.527 0.002 0.000 0.341 37 F C -0.131 175.663 175.800 -0.011 0.000 1.130 37 F CA -0.571 57.414 58.000 -0.024 0.000 0.962 37 F CB 1.225 40.207 39.000 -0.030 0.000 1.171 37 F HN 0.477 nan 8.300 nan 0.000 0.436 38 D N 4.347 124.423 120.400 -0.540 0.000 2.345 38 D HA 0.088 4.729 4.640 0.002 0.000 0.247 38 D C -0.313 175.549 176.300 -0.731 0.000 1.108 38 D CA 0.020 53.743 54.000 -0.462 0.000 0.894 38 D CB 0.720 41.346 40.800 -0.290 0.000 1.203 38 D HN 0.486 nan 8.370 nan 0.000 0.430 39 N N 2.112 120.564 118.700 -0.415 0.000 2.219 39 N HA -0.144 4.597 4.740 0.002 0.000 0.263 39 N C -0.606 174.688 175.510 -0.360 0.000 1.269 39 N CA 0.724 53.492 53.050 -0.470 0.000 0.831 39 N CB 0.036 38.178 38.487 -0.575 0.000 1.059 39 N HN 0.385 nan 8.380 nan 0.000 0.475 40 Y N 0.340 120.398 120.300 -0.403 0.000 2.425 40 Y HA 0.542 5.093 4.550 0.002 0.000 0.344 40 Y C -0.847 174.985 175.900 -0.113 0.000 0.969 40 Y CA -1.147 56.818 58.100 -0.224 0.000 1.052 40 Y CB 1.393 39.812 38.460 -0.068 0.000 1.215 40 Y HN 0.599 nan 8.280 nan 0.000 0.451 41 A N 4.736 127.231 122.820 -0.542 0.000 2.330 41 A HA 0.825 5.146 4.320 0.002 0.000 0.327 41 A C -1.702 175.587 177.584 -0.492 0.000 1.155 41 A CA -0.654 51.171 52.037 -0.353 0.000 0.803 41 A CB 1.425 20.271 19.000 -0.256 0.000 1.208 41 A HN 0.808 nan 8.150 nan 0.000 0.477 42 V N 1.676 121.482 119.914 -0.181 0.000 3.012 42 V HA 0.608 4.730 4.120 0.002 0.000 0.307 42 V C -0.277 175.810 176.094 -0.011 0.000 1.166 42 V CA -0.350 61.881 62.300 -0.114 0.000 0.974 42 V CB 2.540 34.357 31.823 -0.011 0.000 1.040 42 V HN 0.973 nan 8.190 nan 0.000 0.428 43 T N 5.346 119.893 114.554 -0.012 0.000 2.832 43 T HA 0.538 4.889 4.350 0.002 0.000 0.296 43 T C -0.277 174.456 174.700 0.055 0.000 0.968 43 T CA 0.085 62.202 62.100 0.029 0.000 1.107 43 T CB 0.870 69.742 68.868 0.008 0.000 0.916 43 T HN 1.117 nan 8.240 nan 0.000 0.517 44 V N 1.472 121.447 119.914 0.101 0.000 2.769 44 V HA 0.726 4.848 4.120 0.002 0.000 0.312 44 V C -0.597 175.578 176.094 0.135 0.000 1.061 44 V CA -1.236 61.125 62.300 0.102 0.000 0.931 44 V CB 2.099 33.986 31.823 0.107 0.000 1.010 44 V HN 0.639 nan 8.190 nan 0.000 0.433 45 M N 4.582 124.242 119.600 0.100 0.000 2.205 45 M HA 0.666 5.147 4.480 0.002 0.000 0.344 45 M C -1.046 175.305 176.300 0.085 0.000 1.085 45 M CA -0.329 55.040 55.300 0.116 0.000 1.001 45 M CB 1.136 33.780 32.600 0.074 0.000 1.626 45 M HN 0.855 nan 8.290 nan 0.000 0.442 46 I N 1.060 121.701 120.570 0.118 0.000 2.644 46 I HA 0.531 4.703 4.170 0.002 0.000 0.291 46 I C 0.543 176.718 176.117 0.096 0.000 1.180 46 I CA 0.617 61.937 61.300 0.034 0.000 1.040 46 I CB 2.113 40.033 38.000 -0.133 0.000 1.255 46 I HN 0.909 nan 8.210 nan 0.000 0.422 47 G N 4.776 113.610 108.800 0.058 0.000 2.249 47 G HA2 -0.006 3.955 3.960 0.002 0.000 0.273 47 G HA3 -0.006 3.955 3.960 0.002 0.000 0.273 47 G C 1.075 176.023 174.900 0.080 0.000 1.036 47 G CA 0.540 45.681 45.100 0.067 0.000 0.824 47 G HN 2.189 nan 8.290 nan 0.000 0.504 48 G N -1.703 107.141 108.800 0.072 0.000 2.187 48 G HA2 -0.197 3.764 3.960 0.002 0.000 0.261 48 G HA3 -0.197 3.764 3.960 0.002 0.000 0.261 48 G C 0.021 174.961 174.900 0.068 0.000 1.000 48 G CA 1.063 46.199 45.100 0.059 0.000 0.718 48 G HN 1.055 nan 8.290 nan 0.000 0.519 49 E N 0.284 120.554 120.200 0.117 0.000 2.248 49 E HA 0.433 4.784 4.350 0.002 0.000 0.267 49 E C -2.663 174.028 176.600 0.152 0.000 0.877 49 E CA -2.024 54.435 56.400 0.099 0.000 0.759 49 E CB 2.680 32.437 29.700 0.096 0.000 1.182 49 E HN 0.161 nan 8.360 nan 0.000 0.418 50 P HA 0.255 nan 4.420 nan 0.000 0.280 50 P C -1.071 176.216 177.300 -0.023 0.000 1.244 50 P CA -0.139 62.997 63.100 0.060 0.000 0.784 50 P CB 0.389 32.087 31.700 -0.002 0.000 0.913 51 Y N -0.338 119.971 120.300 0.014 0.000 2.499 51 Y HA 0.363 4.914 4.550 0.002 0.000 0.347 51 Y C 0.784 176.695 175.900 0.019 0.000 0.987 51 Y CA -0.549 57.563 58.100 0.019 0.000 1.044 51 Y CB 1.737 40.214 38.460 0.029 0.000 1.245 51 Y HN 0.155 nan 8.280 nan 0.000 0.461 52 T N 4.076 118.722 114.554 0.153 0.000 2.744 52 T HA 0.364 4.716 4.350 0.002 0.000 0.291 52 T C -0.905 173.876 174.700 0.134 0.000 0.957 52 T CA -0.436 61.722 62.100 0.097 0.000 1.002 52 T CB 0.356 69.250 68.868 0.044 0.000 0.919 52 T HN 0.371 nan 8.240 nan 0.000 0.468 53 L N 4.090 125.388 121.223 0.124 0.000 2.264 53 L HA 0.696 5.038 4.340 0.002 0.000 0.289 53 L C 0.343 177.296 176.870 0.139 0.000 1.044 53 L CA -0.027 54.902 54.840 0.148 0.000 0.807 53 L CB 0.454 42.614 42.059 0.169 0.000 1.192 53 L HN 0.677 nan 8.230 nan 0.000 0.425 54 G N 6.457 115.368 108.800 0.185 0.000 2.335 54 G HA2 0.568 4.529 3.960 0.002 0.000 0.316 54 G HA3 0.568 4.529 3.960 0.002 0.000 0.316 54 G C -1.130 173.955 174.900 0.308 0.000 1.129 54 G CA -0.564 44.660 45.100 0.206 0.000 0.899 54 G HN 0.600 nan 8.290 nan 0.000 0.448 55 L N 2.051 123.391 121.223 0.195 0.000 2.313 55 L HA 0.546 4.888 4.340 0.002 0.000 0.283 55 L C -1.056 175.935 176.870 0.203 0.000 1.013 55 L CA -0.680 54.349 54.840 0.315 0.000 0.816 55 L CB 1.682 43.959 42.059 0.363 0.000 1.236 55 L HN 0.363 nan 8.230 nan 0.000 0.419 56 F N 1.042 121.155 119.950 0.271 0.000 2.507 56 F HA 0.334 4.862 4.527 0.002 0.000 0.328 56 F C 0.229 176.168 175.800 0.231 0.000 1.136 56 F CA -0.834 57.318 58.000 0.253 0.000 0.930 56 F CB 1.621 40.716 39.000 0.159 0.000 1.166 56 F HN 0.356 nan 8.300 nan 0.000 0.436 57 D N 0.637 121.280 120.400 0.405 0.000 2.348 57 D HA 0.339 4.981 4.640 0.002 0.000 0.249 57 D C 0.562 177.003 176.300 0.234 0.000 1.110 57 D CA -0.084 54.072 54.000 0.261 0.000 0.967 57 D CB 1.529 42.501 40.800 0.287 0.000 1.139 57 D HN 0.594 nan 8.370 nan 0.000 0.466 58 T N -0.963 113.684 114.554 0.156 0.000 3.288 58 T HA 0.566 4.917 4.350 0.002 0.000 0.293 58 T C 0.435 175.201 174.700 0.110 0.000 1.008 58 T CA -0.433 61.752 62.100 0.141 0.000 0.929 58 T CB -0.019 68.929 68.868 0.132 0.000 1.152 58 T HN 0.419 nan 8.240 nan 0.000 0.517 59 A N 0.511 123.394 122.820 0.106 0.000 2.498 59 A HA 0.573 4.895 4.320 0.002 0.000 0.239 59 A C 1.743 179.396 177.584 0.116 0.000 1.068 59 A CA 0.464 52.555 52.037 0.090 0.000 0.766 59 A CB -0.917 18.133 19.000 0.083 0.000 1.003 59 A HN 1.610 nan 8.150 nan 0.000 0.497 60 G N 1.019 109.889 108.800 0.118 0.000 2.205 60 G HA2 -0.302 3.659 3.960 0.002 0.000 0.261 60 G HA3 -0.302 3.659 3.960 0.002 0.000 0.261 60 G C 0.614 175.655 174.900 0.235 0.000 0.980 60 G CA 0.854 46.050 45.100 0.160 0.000 0.632 60 G HN 0.833 nan 8.290 nan 0.000 0.533 61 Q N -0.315 119.610 119.800 0.208 0.000 2.360 61 Q HA 0.261 4.603 4.340 0.002 0.000 0.202 61 Q C 1.830 177.948 176.000 0.198 0.000 0.915 61 Q CA 0.618 56.583 55.803 0.270 0.000 0.943 61 Q CB 0.162 29.025 28.738 0.208 0.000 1.064 61 Q HN 0.622 nan 8.270 nan 0.000 0.511 62 E N 0.782 121.063 120.200 0.136 0.000 2.268 62 E HA -0.136 4.216 4.350 0.002 0.000 0.195 62 E C 0.612 177.221 176.600 0.014 0.000 0.995 62 E CA 0.924 57.450 56.400 0.211 0.000 0.836 62 E CB 0.202 30.033 29.700 0.218 0.000 0.763 62 E HN 0.235 nan 8.360 nan 0.000 0.491 63 D N -0.951 119.274 120.400 -0.291 0.000 2.363 63 D HA 0.024 4.665 4.640 0.002 0.000 0.214 63 D C -0.565 175.398 176.300 -0.562 0.000 1.093 63 D CA 0.108 53.828 54.000 -0.466 0.000 0.837 63 D CB 0.252 40.678 40.800 -0.623 0.000 0.948 63 D HN 0.286 nan 8.370 nan 0.000 0.507 64 Y N 1.651 121.986 120.300 0.058 0.000 2.919 64 Y HA 0.112 4.663 4.550 0.002 0.000 0.341 64 Y C 1.219 177.136 175.900 0.028 0.000 1.045 64 Y CA -0.954 57.168 58.100 0.038 0.000 1.218 64 Y CB 0.754 39.236 38.460 0.037 0.000 1.137 64 Y HN -0.173 nan 8.280 nan 0.000 0.577 65 D N 0.269 120.732 120.400 0.106 0.000 2.269 65 D HA -0.125 4.517 4.640 0.002 0.000 0.208 65 D C 1.422 177.760 176.300 0.064 0.000 0.963 65 D CA 0.853 54.888 54.000 0.057 0.000 0.864 65 D CB 0.289 41.098 40.800 0.014 0.000 0.936 65 D HN 0.287 nan 8.370 nan 0.000 0.505 66 R N -0.080 120.468 120.500 0.080 0.000 2.300 66 R HA 0.288 4.629 4.340 0.002 0.000 0.199 66 R C 2.141 178.461 176.300 0.033 0.000 0.920 66 R CA -0.024 56.112 56.100 0.059 0.000 1.046 66 R CB -0.027 30.308 30.300 0.059 0.000 0.984 66 R HN 0.339 nan 8.270 nan 0.000 0.493 67 L N -0.477 120.776 121.223 0.050 0.000 2.357 67 L HA 0.148 4.489 4.340 0.002 0.000 0.211 67 L C 2.313 179.155 176.870 -0.046 0.000 1.075 67 L CA 0.316 55.165 54.840 0.015 0.000 0.830 67 L CB -0.258 41.828 42.059 0.044 0.000 0.996 67 L HN -0.001 nan 8.230 nan 0.000 0.467 68 R N 0.747 121.222 120.500 -0.042 0.000 2.096 68 R HA -0.181 4.160 4.340 0.002 0.000 0.240 68 R C -0.481 175.463 176.300 -0.594 0.000 1.139 68 R CA 1.739 57.739 56.100 -0.167 0.000 0.952 68 R CB -1.546 28.741 30.300 -0.022 0.000 0.854 68 R HN 0.324 nan 8.270 nan 0.000 0.436 69 P HA -0.075 nan 4.420 nan 0.000 0.226 69 P C 0.919 177.938 177.300 -0.469 0.000 1.153 69 P CA 0.941 63.553 63.100 -0.814 0.000 0.777 69 P CB -0.047 31.455 31.700 -0.330 0.000 0.794 70 L N -1.331 119.727 121.223 -0.274 0.000 2.265 70 L HA -0.113 4.228 4.340 0.002 0.000 0.215 70 L C 1.929 178.719 176.870 -0.133 0.000 1.117 70 L CA 1.246 56.006 54.840 -0.133 0.000 0.782 70 L CB -0.833 41.184 42.059 -0.070 0.000 0.914 70 L HN -0.002 nan 8.230 nan 0.000 0.441 71 S N -1.611 113.951 115.700 -0.229 0.000 2.527 71 S HA -0.013 4.459 4.470 0.002 0.000 0.222 71 S C 1.679 176.298 174.600 0.031 0.000 0.985 71 S CA 0.343 58.483 58.200 -0.100 0.000 0.921 71 S CB -0.051 63.141 63.200 -0.014 0.000 0.772 71 S HN 0.440 nan 8.310 nan 0.000 0.529 72 Y N 1.320 121.640 120.300 0.032 0.000 2.314 72 Y HA 0.085 4.636 4.550 0.002 0.000 0.294 72 Y C -1.567 174.345 175.900 0.020 0.000 1.119 72 Y CA -1.051 57.109 58.100 0.099 0.000 1.179 72 Y CB -1.410 37.170 38.460 0.199 0.000 1.025 72 Y HN 0.116 nan 8.280 nan 0.000 0.541 73 P HA -0.096 nan 4.420 nan 0.000 0.263 73 P C -0.262 177.028 177.300 -0.016 0.000 1.175 73 P CA 1.240 64.379 63.100 0.065 0.000 0.761 73 P CB 0.406 32.130 31.700 0.039 0.000 0.794 74 Q N -1.503 118.288 119.800 -0.015 0.000 2.324 74 Q HA -0.161 4.180 4.340 0.002 0.000 0.200 74 Q C -0.163 175.777 176.000 -0.100 0.000 0.645 74 Q CA 1.600 57.374 55.803 -0.048 0.000 1.377 74 Q CB -2.945 25.761 28.738 -0.053 0.000 1.486 74 Q HN 0.471 nan 8.270 nan 0.000 0.796 75 T N 1.027 115.494 114.554 -0.146 0.000 2.888 75 T HA 0.060 4.412 4.350 0.002 0.000 0.301 75 T C 0.828 175.406 174.700 -0.202 0.000 1.001 75 T CA 0.281 62.208 62.100 -0.287 0.000 1.147 75 T CB 0.498 69.007 68.868 -0.599 0.000 0.931 75 T HN 0.105 nan 8.240 nan 0.000 0.541 76 D N 1.234 121.533 120.400 -0.168 0.000 2.388 76 D HA 0.181 4.822 4.640 0.002 0.000 0.208 76 D C 0.358 176.606 176.300 -0.086 0.000 1.035 76 D CA 0.434 54.385 54.000 -0.082 0.000 0.875 76 D CB 0.808 41.593 40.800 -0.025 0.000 0.984 76 D HN 0.301 nan 8.370 nan 0.000 0.508 77 V N 0.510 120.321 119.914 -0.171 0.000 2.924 77 V HA 0.352 4.473 4.120 0.002 0.000 0.300 77 V C -1.964 174.006 176.094 -0.206 0.000 1.227 77 V CA -0.763 61.479 62.300 -0.097 0.000 0.954 77 V CB 2.053 33.859 31.823 -0.027 0.000 1.055 77 V HN -0.172 nan 8.190 nan 0.000 0.429 78 F N 5.665 125.648 119.950 0.055 0.000 2.443 78 F HA 0.652 5.181 4.527 0.002 0.000 0.335 78 F C 0.103 175.930 175.800 0.045 0.000 1.104 78 F CA -0.706 57.317 58.000 0.038 0.000 1.013 78 F CB 1.911 40.921 39.000 0.017 0.000 1.136 78 F HN 0.259 nan 8.300 nan 0.000 0.470 79 L N 4.495 125.826 121.223 0.180 0.000 2.265 79 L HA 0.447 4.788 4.340 0.002 0.000 0.289 79 L C -0.767 176.148 176.870 0.075 0.000 1.033 79 L CA -0.843 54.037 54.840 0.066 0.000 0.814 79 L CB 1.082 43.076 42.059 -0.108 0.000 1.203 79 L HN 0.291 nan 8.230 nan 0.000 0.423 80 V N 2.887 122.877 119.914 0.125 0.000 2.334 80 V HA 0.190 4.311 4.120 0.002 0.000 0.267 80 V C 0.107 176.260 176.094 0.098 0.000 1.040 80 V CA -0.370 61.971 62.300 0.067 0.000 0.866 80 V CB 0.990 32.883 31.823 0.118 0.000 1.019 80 V HN 0.822 nan 8.190 nan 0.000 0.468 81 C N 6.521 125.810 119.300 -0.018 0.000 2.350 81 C HA 0.800 5.261 4.460 0.002 0.000 0.348 81 C C 0.010 175.071 174.990 0.118 0.000 1.260 81 C CA -0.823 58.184 59.018 -0.017 0.000 1.966 81 C CB -0.078 27.592 27.740 -0.116 0.000 2.380 81 C HN 0.841 nan 8.230 nan 0.000 0.535 82 F N 0.641 120.629 119.950 0.064 0.000 2.603 82 F HA 0.731 5.259 4.527 0.002 0.000 0.317 82 F C -0.203 175.646 175.800 0.082 0.000 1.066 82 F CA -0.794 57.270 58.000 0.106 0.000 0.941 82 F CB 0.995 40.137 39.000 0.238 0.000 1.291 82 F HN 0.404 nan 8.300 nan 0.000 0.472 83 S N 1.117 116.879 115.700 0.102 0.000 2.513 83 S HA 0.318 4.789 4.470 0.002 0.000 0.276 83 S C 1.009 175.688 174.600 0.132 0.000 1.254 83 S CA -0.236 57.958 58.200 -0.009 0.000 1.053 83 S CB 1.184 64.411 63.200 0.045 0.000 0.958 83 S HN 1.272 nan 8.310 nan 0.000 0.491 84 V N 4.096 123.994 119.914 -0.025 0.000 2.913 84 V HA -0.008 4.113 4.120 0.002 0.000 0.260 84 V C 1.411 177.553 176.094 0.079 0.000 1.098 84 V CA 1.756 64.115 62.300 0.099 0.000 1.121 84 V CB -0.987 30.848 31.823 0.020 0.000 0.714 84 V HN 0.934 nan 8.190 nan 0.000 0.487 85 V N -1.520 118.429 119.914 0.057 0.000 3.421 85 V HA 0.488 4.610 4.120 0.002 0.000 0.316 85 V C 0.687 176.826 176.094 0.074 0.000 1.347 85 V CA 0.588 62.919 62.300 0.051 0.000 1.183 85 V CB -0.499 31.341 31.823 0.027 0.000 1.092 85 V HN 0.524 nan 8.190 nan 0.000 0.433 86 S N 0.850 116.624 115.700 0.124 0.000 2.524 86 S HA 0.563 5.035 4.470 0.002 0.000 0.227 86 S C -1.830 172.879 174.600 0.181 0.000 1.304 86 S CA -0.870 57.411 58.200 0.135 0.000 1.185 86 S CB 1.755 65.037 63.200 0.137 0.000 1.104 86 S HN 0.242 nan 8.310 nan 0.000 0.475 87 P HA -0.135 nan 4.420 nan 0.000 0.218 87 P C 1.737 179.135 177.300 0.165 0.000 1.148 87 P CA 1.340 64.531 63.100 0.151 0.000 0.822 87 P CB 0.041 31.797 31.700 0.094 0.000 0.784 88 S N -0.527 115.248 115.700 0.125 0.000 2.402 88 S HA -0.132 4.339 4.470 0.002 0.000 0.229 88 S C 2.087 176.770 174.600 0.138 0.000 1.021 88 S CA 1.520 59.781 58.200 0.102 0.000 0.974 88 S CB -1.550 61.695 63.200 0.076 0.000 0.800 88 S HN 0.267 nan 8.310 nan 0.000 0.484 89 S N 0.532 116.351 115.700 0.198 0.000 2.423 89 S HA -0.003 4.468 4.470 0.002 0.000 0.231 89 S C 1.593 176.371 174.600 0.298 0.000 1.014 89 S CA 0.601 58.960 58.200 0.264 0.000 0.965 89 S CB -1.033 62.341 63.200 0.290 0.000 0.785 89 S HN 0.614 nan 8.310 nan 0.000 0.495 90 F N 2.417 122.394 119.950 0.046 0.000 2.163 90 F HA 0.023 4.552 4.527 0.002 0.000 0.297 90 F C 2.541 178.249 175.800 -0.154 0.000 1.094 90 F CA 1.555 59.407 58.000 -0.246 0.000 1.290 90 F CB -0.188 38.583 39.000 -0.382 0.000 1.017 90 F HN 0.258 nan 8.300 nan 0.000 0.483 91 E N 0.842 120.979 120.200 -0.105 0.000 2.085 91 E HA -0.266 4.085 4.350 0.002 0.000 0.194 91 E C 1.630 178.136 176.600 -0.157 0.000 0.994 91 E CA 2.129 58.419 56.400 -0.183 0.000 0.801 91 E CB -0.592 29.070 29.700 -0.062 0.000 0.743 91 E HN 0.539 nan 8.360 nan 0.000 0.453 92 N N -0.954 117.724 118.700 -0.037 0.000 2.381 92 N HA -0.117 4.625 4.740 0.002 0.000 0.182 92 N C 1.586 177.115 175.510 0.031 0.000 1.025 92 N CA 0.728 53.764 53.050 -0.022 0.000 0.888 92 N CB 0.160 38.707 38.487 0.099 0.000 0.965 92 N HN 0.006 nan 8.380 nan 0.000 0.438 93 V N 1.447 121.406 119.914 0.075 0.000 2.282 93 V HA -0.301 3.821 4.120 0.002 0.000 0.249 93 V C 2.269 178.317 176.094 -0.076 0.000 1.057 93 V CA 1.730 64.080 62.300 0.084 0.000 1.032 93 V CB -0.374 31.423 31.823 -0.043 0.000 0.645 93 V HN 0.354 nan 8.190 nan 0.000 0.447 94 K N -0.476 119.802 120.400 -0.203 0.000 2.137 94 K HA -0.082 4.239 4.320 0.002 0.000 0.202 94 K C 2.033 178.530 176.600 -0.172 0.000 1.052 94 K CA 1.113 57.279 56.287 -0.201 0.000 0.961 94 K CB 0.001 32.341 32.500 -0.266 0.000 0.741 94 K HN 0.495 nan 8.250 nan 0.000 0.452 95 E N -0.046 120.045 120.200 -0.183 0.000 2.230 95 E HA -0.087 4.264 4.350 0.002 0.000 0.192 95 E C 1.519 177.980 176.600 -0.232 0.000 0.987 95 E CA 0.695 56.986 56.400 -0.181 0.000 0.841 95 E CB 0.500 30.102 29.700 -0.163 0.000 0.783 95 E HN 0.247 nan 8.360 nan 0.000 0.481 96 K N -0.498 119.712 120.400 -0.317 0.000 2.524 96 K HA 0.031 4.353 4.320 0.002 0.000 0.210 96 K C 1.540 177.829 176.600 -0.518 0.000 1.340 96 K CA -0.126 55.849 56.287 -0.521 0.000 0.880 96 K CB -0.118 31.903 32.500 -0.798 0.000 1.616 96 K HN -0.050 nan 8.250 nan 0.000 0.457 97 W N 1.272 122.492 121.300 -0.132 0.000 2.407 97 W HA -0.079 4.582 4.660 0.002 0.000 0.305 97 W C 2.005 178.340 176.519 -0.306 0.000 1.196 97 W CA 0.324 57.559 57.345 -0.183 0.000 1.311 97 W CB -0.343 29.030 29.460 -0.145 0.000 1.135 97 W HN -0.104 nan 8.180 nan 0.000 0.514 98 V N 1.131 120.966 119.914 -0.131 0.000 2.358 98 V HA -0.203 3.919 4.120 0.002 0.000 0.246 98 V C -0.568 175.372 176.094 -0.257 0.000 1.047 98 V CA 1.821 63.913 62.300 -0.347 0.000 1.035 98 V CB -1.966 29.656 31.823 -0.336 0.000 0.658 98 V HN -0.029 nan 8.190 nan 0.000 0.452 99 P HA -0.194 nan 4.420 nan 0.000 0.216 99 P C 1.630 178.891 177.300 -0.064 0.000 1.150 99 P CA 1.623 64.655 63.100 -0.114 0.000 0.837 99 P CB 0.102 31.730 31.700 -0.120 0.000 0.786 100 E N 0.151 120.302 120.200 -0.081 0.000 2.047 100 E HA -0.157 4.194 4.350 0.002 0.000 0.191 100 E C 1.963 178.570 176.600 0.011 0.000 0.987 100 E CA 1.196 57.619 56.400 0.038 0.000 0.799 100 E CB -0.540 29.163 29.700 0.006 0.000 0.752 100 E HN 0.236 nan 8.360 nan 0.000 0.449 101 I N -0.444 119.951 120.570 -0.293 0.000 2.353 101 I HA -0.114 4.057 4.170 0.002 0.000 0.248 101 I C 2.510 178.448 176.117 -0.298 0.000 1.119 101 I CA 1.548 62.484 61.300 -0.607 0.000 1.417 101 I CB -0.900 36.323 38.000 -1.294 0.000 1.078 101 I HN 0.074 nan 8.210 nan 0.000 0.421 102 T N -2.114 112.319 114.554 -0.201 0.000 2.915 102 T HA -0.232 4.119 4.350 0.002 0.000 0.269 102 T C 2.014 176.739 174.700 0.041 0.000 1.071 102 T CA 1.550 63.615 62.100 -0.059 0.000 1.132 102 T CB -1.049 67.793 68.868 -0.043 0.000 0.878 102 T HN 0.602 nan 8.240 nan 0.000 0.479 103 H N 0.565 119.623 119.070 -0.019 0.000 2.357 103 H HA -0.093 4.465 4.556 0.002 0.000 0.301 103 H C 1.980 177.293 175.328 -0.025 0.000 1.082 103 H CA 1.598 57.635 56.048 -0.019 0.000 1.342 103 H CB -0.117 29.634 29.762 -0.020 0.000 1.389 103 H HN 0.561 nan 8.280 nan 0.000 0.511 104 H N -1.632 117.366 119.070 -0.121 0.000 2.547 104 H HA 0.109 4.666 4.556 0.002 0.000 0.272 104 H C 0.379 175.687 175.328 -0.033 0.000 0.971 104 H CA 0.596 56.576 56.048 -0.113 0.000 1.245 104 H CB 0.642 30.471 29.762 0.112 0.000 1.440 104 H HN 0.246 nan 8.280 nan 0.000 0.540 105 c N 1.959 120.611 118.600 0.087 0.000 3.421 105 c HA 0.154 4.725 4.570 0.002 0.000 0.194 105 c C -1.383 172.763 174.090 0.092 0.000 1.418 105 c CA -0.945 55.458 56.329 0.124 0.000 1.226 105 c CB 0.874 43.536 42.510 0.252 0.000 1.875 105 c HN 0.319 nan 8.230 nan 0.000 0.561 106 P HA -0.105 nan 4.420 nan 0.000 0.222 106 P C 0.849 178.196 177.300 0.079 0.000 1.147 106 P CA 1.419 64.553 63.100 0.056 0.000 0.790 106 P CB 0.243 31.965 31.700 0.035 0.000 0.780 107 K N -0.948 119.502 120.400 0.083 0.000 2.373 107 K HA 0.164 4.485 4.320 0.002 0.000 0.202 107 K C 0.136 176.800 176.600 0.105 0.000 1.025 107 K CA 0.128 56.464 56.287 0.082 0.000 1.115 107 K CB 0.354 32.889 32.500 0.059 0.000 0.858 107 K HN 0.042 nan 8.250 nan 0.000 0.525 108 T N 4.142 118.789 114.554 0.156 0.000 2.767 108 T HA 0.219 4.571 4.350 0.002 0.000 0.288 108 T C -2.349 172.505 174.700 0.256 0.000 0.963 108 T CA -1.514 60.701 62.100 0.192 0.000 1.019 108 T CB 1.441 70.469 68.868 0.268 0.000 0.923 108 T HN 0.048 nan 8.240 nan 0.000 0.468 109 P HA 0.358 nan 4.420 nan 0.000 0.272 109 P C -0.954 176.522 177.300 0.295 0.000 1.223 109 P CA -0.417 62.776 63.100 0.155 0.000 0.784 109 P CB 0.388 32.114 31.700 0.043 0.000 0.923 110 F N -0.127 119.882 119.950 0.100 0.000 2.619 110 F HA 0.656 5.184 4.527 0.003 0.000 0.308 110 F C -1.962 173.874 175.800 0.059 0.000 1.097 110 F CA -1.490 56.578 58.000 0.113 0.000 0.953 110 F CB 0.735 39.806 39.000 0.118 0.000 1.287 110 F HN -0.032 nan 8.300 nan 0.000 0.446 111 L N 3.221 124.505 121.223 0.102 0.000 2.334 111 L HA 0.592 4.933 4.340 0.002 0.000 0.272 111 L C -0.851 176.138 176.870 0.198 0.000 1.020 111 L CA -0.880 53.962 54.840 0.004 0.000 0.812 111 L CB 1.657 43.681 42.059 -0.058 0.000 1.264 111 L HN 0.763 nan 8.230 nan 0.000 0.439 112 L N 2.973 124.316 121.223 0.200 0.000 2.264 112 L HA 0.574 4.916 4.340 0.002 0.000 0.289 112 L C -0.853 176.164 176.870 0.245 0.000 1.044 112 L CA -0.004 55.059 54.840 0.371 0.000 0.807 112 L CB 1.144 43.507 42.059 0.506 0.000 1.192 112 L HN 0.294 nan 8.230 nan 0.000 0.425 113 V N 5.111 125.117 119.914 0.153 0.000 2.378 113 V HA 0.593 4.714 4.120 0.002 0.000 0.288 113 V C 0.648 176.557 176.094 -0.308 0.000 1.016 113 V CA -0.555 61.659 62.300 -0.143 0.000 0.840 113 V CB 1.287 32.986 31.823 -0.206 0.000 0.994 113 V HN 0.885 nan 8.190 nan 0.000 0.431 114 G N 3.116 111.634 108.800 -0.470 0.000 2.339 114 G HA2 0.546 4.508 3.960 0.002 0.000 0.287 114 G HA3 0.546 4.508 3.960 0.002 0.000 0.287 114 G C 0.179 174.785 174.900 -0.490 0.000 1.163 114 G CA 0.032 44.658 45.100 -0.790 0.000 0.872 114 G HN 0.760 nan 8.290 nan 0.000 0.464 115 T N -0.257 114.024 114.554 -0.455 0.000 2.948 115 T HA 0.502 4.853 4.350 0.002 0.000 0.285 115 T C 0.327 174.924 174.700 -0.173 0.000 1.019 115 T CA -0.507 61.443 62.100 -0.251 0.000 1.013 115 T CB 1.485 70.237 68.868 -0.193 0.000 1.117 115 T HN 0.686 nan 8.240 nan 0.000 0.533 116 Q N -0.205 119.528 119.800 -0.112 0.000 2.502 116 Q HA -0.165 4.176 4.340 0.002 0.000 0.273 116 Q C 1.136 177.103 176.000 -0.056 0.000 1.127 116 Q CA 0.711 56.474 55.803 -0.068 0.000 0.952 116 Q CB -1.922 26.786 28.738 -0.050 0.000 1.333 116 Q HN 0.871 nan 8.270 nan 0.000 0.494 117 I N -1.965 118.566 120.570 -0.065 0.000 2.567 117 I HA -0.203 3.968 4.170 0.002 0.000 0.257 117 I C 1.815 177.917 176.117 -0.026 0.000 1.184 117 I CA 1.775 63.049 61.300 -0.044 0.000 1.451 117 I CB -0.430 37.542 38.000 -0.047 0.000 1.089 117 I HN 0.185 nan 8.210 nan 0.000 0.441 118 D N 2.351 122.735 120.400 -0.026 0.000 2.218 118 D HA -0.211 4.430 4.640 0.002 0.000 0.204 118 D C 2.027 178.321 176.300 -0.010 0.000 0.976 118 D CA 1.144 55.134 54.000 -0.016 0.000 0.853 118 D CB -0.568 40.223 40.800 -0.015 0.000 0.939 118 D HN 0.508 nan 8.370 nan 0.000 0.481 119 L N -0.090 121.126 121.223 -0.011 0.000 2.551 119 L HA 0.062 4.404 4.340 0.002 0.000 0.228 119 L C 2.635 179.505 176.870 -0.001 0.000 1.153 119 L CA 0.123 54.961 54.840 -0.004 0.000 0.851 119 L CB -0.238 41.820 42.059 -0.003 0.000 0.959 119 L HN -0.096 nan 8.230 nan 0.000 0.451 120 R N 0.182 120.680 120.500 -0.003 0.000 2.152 120 R HA -0.136 4.205 4.340 0.002 0.000 0.232 120 R C 0.908 177.209 176.300 0.001 0.000 1.117 120 R CA 1.111 57.211 56.100 0.000 0.000 0.981 120 R CB -0.096 30.203 30.300 -0.001 0.000 0.870 120 R HN 0.354 nan 8.270 nan 0.000 0.451 121 D N 0.090 120.490 120.400 0.000 0.000 2.349 121 D HA -0.025 4.616 4.640 0.002 0.000 0.214 121 D C -0.325 175.976 176.300 0.003 0.000 1.063 121 D CA 0.353 54.354 54.000 0.001 0.000 0.847 121 D CB -0.037 40.764 40.800 0.001 0.000 0.933 121 D HN 0.126 nan 8.370 nan 0.000 0.513 122 D N 0.392 120.794 120.400 0.003 0.000 2.295 122 D HA 0.101 4.742 4.640 0.002 0.000 0.248 122 D C -1.585 174.719 176.300 0.006 0.000 1.154 122 D CA -1.807 52.196 54.000 0.005 0.000 0.857 122 D CB 1.921 42.724 40.800 0.005 0.000 1.117 122 D HN -0.213 nan 8.370 nan 0.000 0.468 123 P HA -0.157 nan 4.420 nan 0.000 0.215 123 P C 1.089 178.394 177.300 0.008 0.000 1.157 123 P CA 0.996 64.100 63.100 0.007 0.000 0.874 123 P CB 0.242 31.946 31.700 0.007 0.000 0.790 124 S N -1.425 114.281 115.700 0.009 0.000 2.371 124 S HA -0.104 4.367 4.470 0.002 0.000 0.224 124 S C 1.926 176.533 174.600 0.012 0.000 1.029 124 S CA 1.674 59.880 58.200 0.010 0.000 0.978 124 S CB -1.271 61.936 63.200 0.011 0.000 0.833 124 S HN 0.257 nan 8.310 nan 0.000 0.466 125 T N 2.778 117.339 114.554 0.012 0.000 2.720 125 T HA -0.046 4.305 4.350 0.002 0.000 0.268 125 T C 1.675 176.382 174.700 0.013 0.000 1.037 125 T CA 1.017 63.126 62.100 0.013 0.000 1.144 125 T CB -0.257 68.618 68.868 0.012 0.000 0.864 125 T HN 0.218 nan 8.240 nan 0.000 0.444 126 I N 1.220 121.796 120.570 0.010 0.000 2.252 126 I HA -0.054 4.117 4.170 0.002 0.000 0.245 126 I C 2.554 178.677 176.117 0.010 0.000 1.102 126 I CA 1.151 62.457 61.300 0.009 0.000 1.385 126 I CB -1.164 36.840 38.000 0.007 0.000 1.064 126 I HN 0.397 nan 8.210 nan 0.000 0.414 127 E N 1.296 121.501 120.200 0.010 0.000 2.077 127 E HA -0.268 4.083 4.350 0.002 0.000 0.193 127 E C 2.233 178.839 176.600 0.011 0.000 0.989 127 E CA 1.299 57.705 56.400 0.009 0.000 0.800 127 E CB 0.108 29.814 29.700 0.009 0.000 0.746 127 E HN 0.377 nan 8.360 nan 0.000 0.452 128 K N 0.414 120.821 120.400 0.013 0.000 2.025 128 K HA -0.107 4.214 4.320 0.002 0.000 0.207 128 K C 2.408 179.018 176.600 0.016 0.000 1.049 128 K CA 0.866 57.162 56.287 0.015 0.000 0.933 128 K CB -0.092 32.418 32.500 0.017 0.000 0.714 128 K HN 0.129 nan 8.250 nan 0.000 0.438 129 L N 0.681 121.914 121.223 0.018 0.000 2.013 129 L HA -0.235 4.106 4.340 0.002 0.000 0.212 129 L C 2.584 179.463 176.870 0.015 0.000 1.073 129 L CA 1.587 56.438 54.840 0.019 0.000 0.753 129 L CB -0.612 41.459 42.059 0.019 0.000 0.890 129 L HN 0.308 nan 8.230 nan 0.000 0.432 130 A N -0.669 122.158 122.820 0.012 0.000 2.067 130 A HA -0.188 4.133 4.320 0.002 0.000 0.219 130 A C 2.289 179.879 177.584 0.010 0.000 1.158 130 A CA 1.362 53.404 52.037 0.010 0.000 0.661 130 A CB -0.343 18.662 19.000 0.008 0.000 0.801 130 A HN 0.318 nan 8.150 nan 0.000 0.452 131 K N -0.099 120.307 120.400 0.011 0.000 2.147 131 K HA -0.076 4.245 4.320 0.002 0.000 0.205 131 K C 0.344 176.951 176.600 0.011 0.000 1.049 131 K CA 1.199 57.492 56.287 0.010 0.000 0.936 131 K CB -0.034 32.472 32.500 0.011 0.000 0.722 131 K HN 0.384 nan 8.250 nan 0.000 0.446 132 N N 1.081 119.788 118.700 0.012 0.000 2.295 132 N HA 0.027 4.769 4.740 0.002 0.000 0.221 132 N C -0.861 174.657 175.510 0.012 0.000 1.129 132 N CA 0.199 53.256 53.050 0.013 0.000 0.836 132 N CB 0.716 39.213 38.487 0.016 0.000 1.040 132 N HN 0.043 nan 8.380 nan 0.000 0.494 133 K N 0.412 120.818 120.400 0.010 0.000 3.071 133 K HA -0.236 4.086 4.320 0.002 0.000 0.262 133 K C -0.356 176.250 176.600 0.010 0.000 0.977 133 K CA 0.784 57.077 56.287 0.009 0.000 0.721 133 K CB -1.343 31.161 32.500 0.007 0.000 1.293 133 K HN 0.515 nan 8.250 nan 0.000 0.475 134 Q N 0.216 120.024 119.800 0.013 0.000 2.378 134 Q HA 0.584 4.925 4.340 0.002 0.000 0.276 134 Q C -0.252 175.755 176.000 0.011 0.000 1.083 134 Q CA -1.028 54.784 55.803 0.015 0.000 0.856 134 Q CB 2.377 31.128 28.738 0.022 0.000 1.383 134 Q HN 0.307 nan 8.270 nan 0.000 0.458 135 K N -1.132 119.273 120.400 0.009 0.000 2.548 135 K HA 0.619 4.941 4.320 0.002 0.000 0.282 135 K C -3.038 173.562 176.600 0.001 0.000 1.006 135 K CA -1.846 54.444 56.287 0.005 0.000 0.892 135 K CB 1.007 33.507 32.500 -0.001 0.000 1.499 135 K HN 0.188 nan 8.250 nan 0.000 0.433 136 P HA 0.095 nan 4.420 nan 0.000 0.271 136 P C -0.401 176.876 177.300 -0.037 0.000 1.233 136 P CA -0.489 62.609 63.100 -0.004 0.000 0.789 136 P CB 0.255 31.955 31.700 -0.001 0.000 0.951 137 I N 0.724 121.257 120.570 -0.062 0.000 2.529 137 I HA 0.110 4.281 4.170 0.002 0.000 0.284 137 I C 1.052 177.097 176.117 -0.120 0.000 1.082 137 I CA 0.389 61.580 61.300 -0.182 0.000 1.406 137 I CB -0.286 37.483 38.000 -0.385 0.000 1.405 137 I HN 0.230 nan 8.210 nan 0.000 0.548 138 T N 8.133 122.599 114.554 -0.147 0.000 2.913 138 T HA 0.231 4.582 4.350 0.002 0.000 0.287 138 T C -1.423 173.206 174.700 -0.118 0.000 1.008 138 T CA -1.021 61.025 62.100 -0.091 0.000 1.067 138 T CB 1.548 70.368 68.868 -0.080 0.000 0.996 138 T HN 0.402 nan 8.240 nan 0.000 0.513 139 P HA -0.051 nan 4.420 nan 0.000 0.216 139 P C 1.356 178.570 177.300 -0.143 0.000 1.153 139 P CA 0.711 63.788 63.100 -0.040 0.000 0.848 139 P CB 0.241 32.006 31.700 0.109 0.000 0.787 140 E N -0.551 119.602 120.200 -0.078 0.000 2.049 140 E HA -0.207 4.144 4.350 0.002 0.000 0.198 140 E C 1.609 178.148 176.600 -0.102 0.000 1.007 140 E CA 2.293 58.651 56.400 -0.070 0.000 0.809 140 E CB -0.685 28.991 29.700 -0.040 0.000 0.749 140 E HN 0.094 nan 8.360 nan 0.000 0.450 141 T N 0.253 114.734 114.554 -0.122 0.000 2.759 141 T HA -0.139 4.212 4.350 0.002 0.000 0.269 141 T C 1.791 176.432 174.700 -0.098 0.000 1.042 141 T CA 1.305 63.347 62.100 -0.097 0.000 1.140 141 T CB -0.309 68.479 68.868 -0.133 0.000 0.864 141 T HN 0.377 nan 8.240 nan 0.000 0.455 142 A N 1.208 123.847 122.820 -0.302 0.000 1.968 142 A HA -0.024 4.297 4.320 0.002 0.000 0.217 142 A C 2.158 179.535 177.584 -0.345 0.000 1.169 142 A CA 1.236 53.045 52.037 -0.380 0.000 0.638 142 A CB -0.386 18.090 19.000 -0.873 0.000 0.812 142 A HN 0.522 nan 8.150 nan 0.000 0.446 143 E N -0.315 119.701 120.200 -0.308 0.000 2.106 143 E HA -0.148 4.204 4.350 0.002 0.000 0.192 143 E C 2.057 178.640 176.600 -0.029 0.000 0.984 143 E CA 1.039 57.378 56.400 -0.103 0.000 0.806 143 E CB -0.048 29.632 29.700 -0.033 0.000 0.750 143 E HN 0.500 nan 8.360 nan 0.000 0.458 144 K N 0.825 121.205 120.400 -0.033 0.000 2.057 144 K HA -0.112 4.209 4.320 0.002 0.000 0.206 144 K C 2.129 178.736 176.600 0.011 0.000 1.050 144 K CA 0.704 56.989 56.287 -0.004 0.000 0.935 144 K CB -0.097 32.401 32.500 -0.003 0.000 0.715 144 K HN 0.195 nan 8.250 nan 0.000 0.439 145 L N 0.580 121.821 121.223 0.031 0.000 2.109 145 L HA -0.114 4.227 4.340 0.002 0.000 0.207 145 L C 2.322 179.217 176.870 0.043 0.000 1.086 145 L CA 1.382 56.231 54.840 0.016 0.000 0.760 145 L CB -0.547 41.508 42.059 -0.007 0.000 0.910 145 L HN 0.180 nan 8.230 nan 0.000 0.437 146 A N 0.115 122.978 122.820 0.071 0.000 1.902 146 A HA -0.236 4.085 4.320 0.002 0.000 0.217 146 A C 2.279 179.889 177.584 0.043 0.000 1.181 146 A CA 1.468 53.563 52.037 0.096 0.000 0.623 146 A CB -0.491 18.588 19.000 0.133 0.000 0.818 146 A HN 0.401 nan 8.150 nan 0.000 0.443 147 R N -0.404 120.112 120.500 0.028 0.000 2.073 147 R HA -0.128 4.213 4.340 0.002 0.000 0.234 147 R C 1.617 177.926 176.300 0.016 0.000 1.134 147 R CA 1.544 57.651 56.100 0.012 0.000 0.952 147 R CB -0.493 29.812 30.300 0.009 0.000 0.850 147 R HN 0.484 nan 8.270 nan 0.000 0.433 148 D N 0.634 121.044 120.400 0.017 0.000 2.178 148 D HA -0.111 4.530 4.640 0.002 0.000 0.201 148 D C 1.701 178.021 176.300 0.033 0.000 0.980 148 D CA 1.058 55.066 54.000 0.014 0.000 0.842 148 D CB 0.026 40.825 40.800 -0.003 0.000 0.948 148 D HN 0.217 nan 8.370 nan 0.000 0.472 149 L N 0.093 121.357 121.223 0.068 0.000 2.592 149 L HA 0.077 4.418 4.340 0.002 0.000 0.227 149 L C 0.203 177.196 176.870 0.204 0.000 1.127 149 L CA -0.017 54.907 54.840 0.139 0.000 0.884 149 L CB 0.075 42.253 42.059 0.198 0.000 1.065 149 L HN -0.146 nan 8.230 nan 0.000 0.457 150 K N -0.568 119.883 120.400 0.085 0.000 3.167 150 K HA -0.148 4.173 4.320 0.002 0.000 0.272 150 K C 0.209 176.678 176.600 -0.219 0.000 1.137 150 K CA 0.806 57.097 56.287 0.007 0.000 0.800 150 K CB -2.122 30.415 32.500 0.063 0.000 1.253 150 K HN 0.306 nan 8.250 nan 0.000 0.497 151 A N 0.288 122.891 122.820 -0.360 0.000 2.425 151 A HA 0.382 4.703 4.320 0.002 0.000 0.249 151 A C 1.824 179.154 177.584 -0.423 0.000 1.084 151 A CA 0.052 51.580 52.037 -0.848 0.000 0.781 151 A CB 0.615 19.341 19.000 -0.457 0.000 1.019 151 A HN 0.018 nan 8.150 nan 0.000 0.490 152 V N 1.722 121.382 119.914 -0.424 0.000 2.252 152 V HA -0.160 3.962 4.120 0.002 0.000 0.249 152 V C 1.159 177.175 176.094 -0.132 0.000 1.056 152 V CA 2.646 64.822 62.300 -0.208 0.000 1.022 152 V CB -1.180 30.544 31.823 -0.165 0.000 0.641 152 V HN 1.093 nan 8.190 nan 0.000 0.445 153 K N -2.235 118.096 120.400 -0.115 0.000 2.580 153 K HA 0.368 4.690 4.320 0.002 0.000 0.288 153 K C -1.534 175.103 176.600 0.060 0.000 1.041 153 K CA -0.865 55.409 56.287 -0.021 0.000 0.855 153 K CB 1.322 33.812 32.500 -0.017 0.000 1.543 153 K HN -0.111 nan 8.250 nan 0.000 0.388 154 Y N 1.473 121.767 120.300 -0.010 0.000 2.331 154 Y HA 0.521 5.072 4.550 0.002 0.000 0.338 154 Y C -0.990 174.909 175.900 -0.001 0.000 0.992 154 Y CA -0.556 57.563 58.100 0.032 0.000 1.121 154 Y CB 1.423 39.926 38.460 0.073 0.000 1.184 154 Y HN 0.559 nan 8.280 nan 0.000 0.469 155 V N 2.633 122.119 119.914 -0.713 0.000 2.962 155 V HA 0.692 4.813 4.120 0.002 0.000 0.313 155 V C -1.033 174.532 176.094 -0.882 0.000 1.099 155 V CA -1.064 60.852 62.300 -0.640 0.000 0.971 155 V CB 2.069 33.683 31.823 -0.349 0.000 1.028 155 V HN 0.796 nan 8.190 nan 0.000 0.430 156 E N 0.586 120.439 120.200 -0.579 0.000 2.293 156 E HA 0.777 5.128 4.350 0.002 0.000 0.270 156 E C -1.313 175.138 176.600 -0.250 0.000 0.879 156 E CA -0.503 55.643 56.400 -0.423 0.000 0.756 156 E CB 2.317 31.861 29.700 -0.260 0.000 1.208 156 E HN 1.243 nan 8.360 nan 0.000 0.428 157 C N 0.453 119.630 119.300 -0.206 0.000 3.288 157 C HA 0.780 5.241 4.460 0.002 0.000 0.318 157 C C -0.697 174.231 174.990 -0.105 0.000 1.356 157 C CA -0.941 57.997 59.018 -0.134 0.000 1.359 157 C CB 1.206 28.870 27.740 -0.126 0.000 1.688 157 C HN 0.578 nan 8.230 nan 0.000 0.467 158 S N 0.453 116.112 115.700 -0.068 0.000 2.530 158 S HA 0.618 5.089 4.470 0.002 0.000 0.322 158 S C 0.908 175.485 174.600 -0.037 0.000 1.085 158 S CA 0.267 58.436 58.200 -0.053 0.000 1.096 158 S CB 1.207 64.384 63.200 -0.038 0.000 0.988 158 S HN 1.923 nan 8.310 nan 0.000 0.466 159 A N 4.887 127.683 122.820 -0.040 0.000 1.972 159 A HA -0.017 4.304 4.320 0.002 0.000 0.219 159 A C 1.883 179.451 177.584 -0.027 0.000 1.169 159 A CA 1.558 53.578 52.037 -0.028 0.000 0.635 159 A CB -0.679 18.297 19.000 -0.040 0.000 0.810 159 A HN 0.894 nan 8.150 nan 0.000 0.446 160 L N 0.165 121.372 121.223 -0.027 0.000 2.005 160 L HA -0.094 4.248 4.340 0.002 0.000 0.207 160 L C 2.590 179.451 176.870 -0.015 0.000 1.072 160 L CA 2.918 57.747 54.840 -0.019 0.000 0.744 160 L CB -0.682 41.369 42.059 -0.014 0.000 0.895 160 L HN 0.496 nan 8.230 nan 0.000 0.433 161 T N -4.644 109.902 114.554 -0.015 0.000 3.065 161 T HA 0.063 4.414 4.350 0.002 0.000 0.252 161 T C 1.026 175.718 174.700 -0.014 0.000 1.099 161 T CA 0.499 62.592 62.100 -0.012 0.000 1.063 161 T CB -0.028 68.834 68.868 -0.010 0.000 0.948 161 T HN 0.570 nan 8.240 nan 0.000 0.506 162 Q N -0.239 119.553 119.800 -0.014 0.000 2.374 162 Q HA -0.184 4.157 4.340 0.002 0.000 0.218 162 Q C 0.123 176.121 176.000 -0.004 0.000 0.691 162 Q CA 0.947 56.747 55.803 -0.004 0.000 1.340 162 Q CB -1.661 27.074 28.738 -0.005 0.000 1.498 162 Q HN 0.736 nan 8.270 nan 0.000 0.739 163 K N 0.784 121.175 120.400 -0.014 0.000 2.453 163 K HA 0.146 4.468 4.320 0.002 0.000 0.280 163 K C 1.225 177.807 176.600 -0.029 0.000 1.045 163 K CA 1.324 57.600 56.287 -0.019 0.000 1.059 163 K CB -0.027 32.460 32.500 -0.022 0.000 0.901 163 K HN 0.380 nan 8.250 nan 0.000 0.475 164 G N 3.529 112.313 108.800 -0.027 0.000 2.189 164 G HA2 -0.302 3.659 3.960 0.002 0.000 0.267 164 G HA3 -0.302 3.659 3.960 0.002 0.000 0.267 164 G C 0.465 175.344 174.900 -0.035 0.000 0.975 164 G CA 0.449 45.522 45.100 -0.046 0.000 0.644 164 G HN 0.635 nan 8.290 nan 0.000 0.537 165 L N 0.779 122.007 121.223 0.009 0.000 2.044 165 L HA 0.173 4.514 4.340 0.002 0.000 0.205 165 L C 2.700 179.667 176.870 0.162 0.000 1.075 165 L CA 3.076 57.955 54.840 0.066 0.000 0.747 165 L CB -0.427 41.690 42.059 0.098 0.000 0.903 165 L HN 0.364 nan 8.230 nan 0.000 0.435 166 K N -0.684 119.829 120.400 0.188 0.000 2.147 166 K HA -0.150 4.172 4.320 0.002 0.000 0.205 166 K C 1.913 178.610 176.600 0.163 0.000 1.049 166 K CA 1.662 58.119 56.287 0.285 0.000 0.936 166 K CB -1.291 31.337 32.500 0.212 0.000 0.722 166 K HN 0.431 nan 8.250 nan 0.000 0.446 167 N N 1.143 119.876 118.700 0.055 0.000 2.188 167 N HA -0.139 4.603 4.740 0.002 0.000 0.184 167 N C 1.546 177.002 175.510 -0.089 0.000 1.018 167 N CA 1.157 54.200 53.050 -0.012 0.000 0.858 167 N CB 0.092 38.558 38.487 -0.035 0.000 0.989 167 N HN 0.068 nan 8.380 nan 0.000 0.426 168 V N 0.873 120.694 119.914 -0.155 0.000 2.252 168 V HA -0.254 3.867 4.120 0.002 0.000 0.249 168 V C 1.879 177.715 176.094 -0.430 0.000 1.056 168 V CA 1.849 63.944 62.300 -0.343 0.000 1.022 168 V CB -0.793 30.724 31.823 -0.509 0.000 0.641 168 V HN 0.254 nan 8.190 nan 0.000 0.445 169 F N 0.025 119.808 119.950 -0.278 0.000 2.259 169 F HA -0.078 4.450 4.527 0.002 0.000 0.298 169 F C 2.293 178.015 175.800 -0.130 0.000 1.088 169 F CA 1.308 59.122 58.000 -0.311 0.000 1.358 169 F CB -0.467 38.080 39.000 -0.754 0.000 1.040 169 F HN 0.196 nan 8.300 nan 0.000 0.505 170 D N 0.226 120.664 120.400 0.063 0.000 2.117 170 D HA -0.137 4.505 4.640 0.002 0.000 0.197 170 D C 2.085 178.372 176.300 -0.022 0.000 0.987 170 D CA 1.093 55.117 54.000 0.039 0.000 0.829 170 D CB -0.321 40.500 40.800 0.036 0.000 0.961 170 D HN 0.247 nan 8.370 nan 0.000 0.460 171 E N 0.826 120.987 120.200 -0.065 0.000 2.150 171 E HA -0.086 4.265 4.350 0.002 0.000 0.193 171 E C 2.080 178.624 176.600 -0.093 0.000 0.985 171 E CA 0.614 56.963 56.400 -0.085 0.000 0.814 171 E CB -0.200 29.433 29.700 -0.111 0.000 0.752 171 E HN 0.215 nan 8.360 nan 0.000 0.466 172 A N 1.278 124.027 122.820 -0.119 0.000 1.877 172 A HA -0.148 4.174 4.320 0.002 0.000 0.216 172 A C 2.333 179.889 177.584 -0.047 0.000 1.186 172 A CA 1.114 53.091 52.037 -0.101 0.000 0.620 172 A CB -0.640 18.272 19.000 -0.147 0.000 0.822 172 A HN 0.165 nan 8.150 nan 0.000 0.443 173 I N -0.310 120.245 120.570 -0.025 0.000 2.179 173 I HA -0.264 3.907 4.170 0.002 0.000 0.242 173 I C 2.405 178.480 176.117 -0.071 0.000 1.088 173 I CA 1.112 62.392 61.300 -0.033 0.000 1.357 173 I CB -0.348 37.642 38.000 -0.018 0.000 1.051 173 I HN 0.300 nan 8.210 nan 0.000 0.409 174 L N 0.491 121.676 121.223 -0.063 0.000 1.994 174 L HA -0.214 4.127 4.340 0.002 0.000 0.208 174 L C 2.893 179.730 176.870 -0.056 0.000 1.071 174 L CA 1.460 56.261 54.840 -0.064 0.000 0.745 174 L CB -0.864 41.163 42.059 -0.052 0.000 0.892 174 L HN 0.238 nan 8.230 nan 0.000 0.431 175 A N 0.087 122.875 122.820 -0.053 0.000 1.948 175 A HA -0.234 4.088 4.320 0.002 0.000 0.220 175 A C 2.485 180.050 177.584 -0.032 0.000 1.177 175 A CA 1.984 53.993 52.037 -0.046 0.000 0.636 175 A CB -0.720 18.249 19.000 -0.053 0.000 0.815 175 A HN 0.448 nan 8.150 nan 0.000 0.449 176 A N -0.934 121.865 122.820 -0.034 0.000 1.968 176 A HA 0.160 4.481 4.320 0.002 0.000 0.217 176 A C 1.952 179.523 177.584 -0.022 0.000 1.169 176 A CA 1.336 53.360 52.037 -0.022 0.000 0.638 176 A CB -0.311 18.676 19.000 -0.021 0.000 0.812 176 A HN 0.470 nan 8.150 nan 0.000 0.446 177 L N -0.790 120.405 121.223 -0.048 0.000 2.590 177 L HA 0.144 4.485 4.340 0.002 0.000 0.227 177 L C 0.118 176.972 176.870 -0.027 0.000 1.099 177 L CA -0.348 54.463 54.840 -0.047 0.000 0.872 177 L CB -0.062 41.922 42.059 -0.124 0.000 1.088 177 L HN 0.126 nan 8.230 nan 0.000 0.479 178 E N 1.735 121.919 120.200 -0.027 0.000 2.442 178 E HA 0.088 4.440 4.350 0.002 0.000 0.262 178 E C -1.780 174.817 176.600 -0.005 0.000 1.004 178 E CA -1.354 55.035 56.400 -0.019 0.000 0.928 178 E CB 0.121 29.808 29.700 -0.021 0.000 0.937 178 E HN -0.013 nan 8.360 nan 0.000 0.446 185 S N 2.640 118.356 115.700 0.027 0.000 1.324 185 S HA -0.037 4.434 4.470 0.002 0.000 0.253 185 S C 0.524 175.143 174.600 0.032 0.000 0.577 185 S CA 0.412 58.628 58.200 0.027 0.000 0.931 185 S CB -0.652 62.563 63.200 0.025 0.000 0.793 185 S HN 0.620 nan 8.310 nan 0.000 0.485 186 R N 1.245 121.765 120.500 0.033 0.000 2.275 186 R HA 0.258 4.599 4.340 0.002 0.000 0.199 186 R C 1.025 177.349 176.300 0.041 0.000 0.989 186 R CA 0.353 56.477 56.100 0.040 0.000 1.016 186 R CB 0.020 30.341 30.300 0.035 0.000 0.918 186 R HN 0.424 nan 8.270 nan 0.000 0.473 187 R N 0.746 121.264 120.500 0.030 0.000 2.347 187 R HA 0.058 4.399 4.340 0.002 0.000 0.304 187 R C -0.514 175.806 176.300 0.032 0.000 1.072 187 R CA -0.254 55.857 56.100 0.019 0.000 0.980 187 R CB 0.560 30.868 30.300 0.014 0.000 0.986 187 R HN 0.074 nan 8.270 nan 0.000 0.448 188 c N 4.613 123.235 118.600 0.038 0.000 2.634 188 c HA 0.317 4.889 4.570 0.002 0.000 0.417 188 c C -0.138 173.987 174.090 0.057 0.000 1.334 188 c CA -0.040 56.334 56.329 0.075 0.000 1.829 188 c CB -0.335 42.252 42.510 0.127 0.000 2.665 188 c HN 0.615 nan 8.230 nan 0.000 0.614 189 V N 6.539 126.490 119.914 0.062 0.000 2.971 189 V HA 0.395 4.517 4.120 0.002 0.000 0.309 189 V C -0.376 175.747 176.094 0.049 0.000 1.130 189 V CA -0.850 61.478 62.300 0.046 0.000 0.964 189 V CB 1.861 33.703 31.823 0.031 0.000 1.029 189 V HN 0.941 nan 8.190 nan 0.000 0.427 190 L N 5.085 126.333 121.223 0.043 0.000 4.551 190 L HA -0.169 4.172 4.340 0.002 0.000 0.576 190 L C -0.442 176.443 176.870 0.025 0.000 0.999 190 L CA 0.578 55.438 54.840 0.034 0.000 0.604 190 L CB -0.756 41.315 42.059 0.021 0.000 0.424 190 L HN 0.625 nan 8.230 nan 0.000 1.115 191 L N 0.000 121.243 121.223 0.034 0.000 2.949 191 L HA 0.000 4.341 4.340 0.002 0.000 0.249 191 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 191 L CB 0.000 42.077 42.059 0.030 0.000 0.961 191 L HN 0.000 nan 8.230 nan 0.000 0.502