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 3m7w_1_F DATA FIRST_RESID 2 DATA SEQUENCE KTVTVRDLVV GEGAPKIIVS LMGKTITDVK SEALAYREAD FDILEWRVDH DATA SEQUENCE FANVTTAESV LEAAGAIREI ITDKPLLFTF RSAKEGGEQA LTTGQYIDLN DATA SEQUENCE RAAVDSGLVD MIDLELFTGD DEVKATVGYA HQHNVAVIMS NHDFHKTPAA DATA SEQUENCE EEIVQRLRKM QELGADIPKI AVMPQTKADV LTLLTATVEM QERYADRPII DATA SEQUENCE TMSMSKTGVI SRLAGEVFGS AATFGAVKKA SAPGQISVAD LRTVLTILHQ DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.608 176.600 0.013 0.000 0.988 2 K CA 0.000 56.293 56.287 0.011 0.000 0.838 2 K CB 0.000 32.506 32.500 0.010 0.000 1.064 3 T N -1.576 112.983 114.554 0.008 0.000 2.927 3 T HA 0.743 5.095 4.350 0.002 0.000 0.286 3 T C -0.883 173.822 174.700 0.008 0.000 1.040 3 T CA -0.727 61.379 62.100 0.010 0.000 1.010 3 T CB 1.653 70.525 68.868 0.007 0.000 1.177 3 T HN 0.170 nan 8.240 nan 0.000 0.546 4 V N 1.316 121.237 119.914 0.012 0.000 2.525 4 V HA 0.524 4.645 4.120 0.002 0.000 0.299 4 V C -0.270 175.832 176.094 0.013 0.000 1.034 4 V CA -0.725 61.583 62.300 0.014 0.000 0.863 4 V CB 1.907 33.746 31.823 0.027 0.000 0.999 4 V HN 1.157 nan 8.190 nan 0.000 0.423 5 T N 4.514 119.073 114.554 0.009 0.000 2.771 5 T HA 0.611 4.963 4.350 0.002 0.000 0.281 5 T C -0.393 174.316 174.700 0.015 0.000 0.982 5 T CA -0.386 61.719 62.100 0.008 0.000 0.978 5 T CB 1.460 70.329 68.868 0.001 0.000 0.930 5 T HN 0.356 nan 8.240 nan 0.000 0.447 6 V N 5.653 125.578 119.914 0.018 0.000 2.407 6 V HA 0.505 4.626 4.120 0.002 0.000 0.291 6 V C 0.815 176.922 176.094 0.021 0.000 1.018 6 V CA -0.836 61.480 62.300 0.027 0.000 0.842 6 V CB 0.965 32.812 31.823 0.040 0.000 0.996 6 V HN 0.927 nan 8.190 nan 0.000 0.426 7 R N 2.359 122.871 120.500 0.019 0.000 3.883 7 R HA -0.270 4.071 4.340 0.002 0.000 0.407 7 R C 0.553 176.855 176.300 0.004 0.000 0.242 7 R CA 1.855 57.962 56.100 0.012 0.000 1.306 7 R CB -0.861 29.448 30.300 0.016 0.000 0.973 7 R HN 0.788 nan 8.270 nan 0.000 0.574 8 D N 0.624 121.023 120.400 -0.001 0.000 2.368 8 D HA 0.225 4.866 4.640 0.002 0.000 0.218 8 D C -0.697 175.597 176.300 -0.009 0.000 1.112 8 D CA -0.052 53.944 54.000 -0.007 0.000 0.834 8 D CB 0.226 41.019 40.800 -0.012 0.000 0.953 8 D HN 0.126 nan 8.370 nan 0.000 0.505 9 L N 0.977 122.197 121.223 -0.004 0.000 2.282 9 L HA 0.419 4.760 4.340 0.002 0.000 0.288 9 L C -0.923 175.946 176.870 -0.003 0.000 1.033 9 L CA -0.635 54.201 54.840 -0.007 0.000 0.807 9 L CB 1.734 43.791 42.059 -0.004 0.000 1.209 9 L HN -0.252 nan 8.230 nan 0.000 0.423 10 V N 6.277 126.187 119.914 -0.007 0.000 2.318 10 V HA 0.336 4.457 4.120 0.002 0.000 0.271 10 V C -0.079 176.013 176.094 -0.003 0.000 1.030 10 V CA -0.706 61.592 62.300 -0.003 0.000 0.844 10 V CB 1.283 33.104 31.823 -0.003 0.000 1.015 10 V HN 0.504 nan 8.190 nan 0.000 0.460 11 V N 4.656 124.573 119.914 0.004 0.000 2.461 11 V HA 0.696 4.818 4.120 0.002 0.000 0.275 11 V C 1.236 177.337 176.094 0.010 0.000 1.047 11 V CA 1.001 63.305 62.300 0.006 0.000 0.955 11 V CB 0.650 32.481 31.823 0.014 0.000 0.988 11 V HN 1.152 nan 8.190 nan 0.000 0.471 12 G N 3.924 112.730 108.800 0.010 0.000 2.211 12 G HA2 -0.160 3.801 3.960 0.002 0.000 0.201 12 G HA3 -0.160 3.801 3.960 0.002 0.000 0.201 12 G C 0.021 174.929 174.900 0.014 0.000 0.997 12 G CA 0.149 45.258 45.100 0.015 0.000 0.652 12 G HN 0.725 nan 8.290 nan 0.000 0.500 13 E N 0.060 120.265 120.200 0.008 0.000 2.238 13 E HA 0.539 4.891 4.350 0.002 0.000 0.267 13 E C 1.051 177.656 176.600 0.009 0.000 0.887 13 E CA 0.221 56.629 56.400 0.012 0.000 0.769 13 E CB 1.332 31.037 29.700 0.008 0.000 1.187 13 E HN 1.516 nan 8.360 nan 0.000 0.416 14 G N 2.563 111.385 108.800 0.037 0.000 2.547 14 G HA2 -0.271 3.690 3.960 0.002 0.000 0.271 14 G HA3 -0.271 3.690 3.960 0.002 0.000 0.271 14 G C 0.048 174.956 174.900 0.013 0.000 1.209 14 G CA -0.177 44.961 45.100 0.063 0.000 0.959 14 G HN 0.978 nan 8.290 nan 0.000 0.563 15 A N 1.506 124.216 122.820 -0.184 0.000 2.407 15 A HA 0.679 5.000 4.320 0.002 0.000 0.248 15 A C -1.604 175.925 177.584 -0.092 0.000 1.082 15 A CA -0.141 51.783 52.037 -0.188 0.000 0.785 15 A CB -0.013 18.713 19.000 -0.457 0.000 1.020 15 A HN 0.637 nan 8.150 nan 0.000 0.489 16 P HA 0.077 nan 4.420 nan 0.000 0.266 16 P C -0.564 176.709 177.300 -0.046 0.000 1.195 16 P CA 0.144 63.228 63.100 -0.025 0.000 0.768 16 P CB 0.358 32.058 31.700 0.001 0.000 0.838 17 K N 2.892 123.266 120.400 -0.044 0.000 2.174 17 K HA 0.371 4.693 4.320 0.002 0.000 0.275 17 K C 0.321 176.881 176.600 -0.066 0.000 1.015 17 K CA -0.382 55.874 56.287 -0.051 0.000 0.933 17 K CB 0.610 33.084 32.500 -0.043 0.000 1.025 17 K HN 0.439 nan 8.250 nan 0.000 0.463 18 I N 4.098 124.641 120.570 -0.046 0.000 2.342 18 I HA 0.278 4.449 4.170 0.002 0.000 0.291 18 I C 0.250 176.326 176.117 -0.068 0.000 1.010 18 I CA -0.506 60.764 61.300 -0.049 0.000 1.308 18 I CB 0.542 38.554 38.000 0.020 0.000 1.400 18 I HN 0.261 nan 8.210 nan 0.000 0.488 19 I N 6.971 127.378 120.570 -0.272 0.000 2.474 19 I HA 0.472 4.643 4.170 0.002 0.000 0.294 19 I C -0.305 175.639 176.117 -0.289 0.000 1.005 19 I CA -0.983 60.080 61.300 -0.395 0.000 1.113 19 I CB 1.981 39.379 38.000 -1.005 0.000 1.289 19 I HN 0.290 nan 8.210 nan 0.000 0.436 20 V N 1.401 121.196 119.914 -0.198 0.000 2.769 20 V HA 0.644 4.765 4.120 0.002 0.000 0.312 20 V C -0.224 175.898 176.094 0.047 0.000 1.061 20 V CA -0.445 61.787 62.300 -0.114 0.000 0.931 20 V CB 1.759 33.342 31.823 -0.401 0.000 1.010 20 V HN 0.701 nan 8.190 nan 0.000 0.433 21 S N 4.144 119.957 115.700 0.188 0.000 2.442 21 S HA 0.658 5.130 4.470 0.002 0.000 0.297 21 S C -0.481 174.223 174.600 0.174 0.000 1.131 21 S CA -0.442 57.868 58.200 0.183 0.000 1.092 21 S CB 1.251 64.532 63.200 0.135 0.000 0.998 21 S HN 0.929 nan 8.310 nan 0.000 0.478 22 L N 4.463 125.721 121.223 0.059 0.000 2.275 22 L HA 0.604 4.945 4.340 0.002 0.000 0.288 22 L C -1.087 175.771 176.870 -0.020 0.000 1.046 22 L CA -0.407 54.336 54.840 -0.161 0.000 0.805 22 L CB 0.554 42.395 42.059 -0.363 0.000 1.193 22 L HN 0.662 nan 8.230 nan 0.000 0.426 23 M N 5.457 124.995 119.600 -0.103 0.000 2.093 23 M HA 0.536 5.018 4.480 0.002 0.000 0.297 23 M C -0.287 176.016 176.300 0.006 0.000 0.938 23 M CA -0.298 54.916 55.300 -0.143 0.000 0.920 23 M CB 1.887 34.175 32.600 -0.520 0.000 1.517 23 M HN 0.663 nan 8.290 nan 0.000 0.427 24 G N 1.781 110.690 108.800 0.183 0.000 2.682 24 G HA2 0.464 4.426 3.960 0.002 0.000 0.300 24 G HA3 0.464 4.426 3.960 0.002 0.000 0.300 24 G C -0.237 174.855 174.900 0.320 0.000 1.391 24 G CA -0.594 44.629 45.100 0.205 0.000 0.990 24 G HN 0.732 nan 8.290 nan 0.000 0.501 25 K N -0.362 120.145 120.400 0.179 0.000 2.137 25 K HA 0.083 4.404 4.320 0.002 0.000 0.202 25 K C 1.422 177.953 176.600 -0.116 0.000 1.052 25 K CA 1.370 57.694 56.287 0.062 0.000 0.961 25 K CB 0.137 32.640 32.500 0.006 0.000 0.741 25 K HN 0.657 nan 8.250 nan 0.000 0.452 26 T N -2.392 112.169 114.554 0.012 0.000 2.888 26 T HA 0.233 4.584 4.350 0.002 0.000 0.288 26 T C 0.920 175.774 174.700 0.257 0.000 1.063 26 T CA -0.874 61.220 62.100 -0.010 0.000 1.010 26 T CB 1.224 70.078 68.868 -0.024 0.000 1.214 26 T HN -0.093 nan 8.240 nan 0.000 0.533 27 I N 1.116 121.851 120.570 0.276 0.000 2.208 27 I HA -0.099 4.073 4.170 0.002 0.000 0.245 27 I C 2.354 178.532 176.117 0.103 0.000 1.097 27 I CA 2.073 63.510 61.300 0.228 0.000 1.363 27 I CB -0.923 37.180 38.000 0.172 0.000 1.051 27 I HN 0.900 nan 8.210 nan 0.000 0.413 28 T N 0.637 115.235 114.554 0.074 0.000 2.684 28 T HA -0.185 4.166 4.350 0.002 0.000 0.267 28 T C 1.603 176.322 174.700 0.033 0.000 1.036 28 T CA 1.839 63.962 62.100 0.039 0.000 1.148 28 T CB -0.443 68.443 68.868 0.030 0.000 0.863 28 T HN 0.407 nan 8.240 nan 0.000 0.436 29 D N 0.723 121.153 120.400 0.050 0.000 2.117 29 D HA -0.049 4.593 4.640 0.002 0.000 0.197 29 D C 2.320 178.631 176.300 0.017 0.000 0.987 29 D CA 0.650 54.675 54.000 0.042 0.000 0.829 29 D CB -0.583 40.258 40.800 0.068 0.000 0.961 29 D HN 0.195 nan 8.370 nan 0.000 0.460 30 V N 1.323 121.263 119.914 0.043 0.000 2.332 30 V HA -0.258 3.864 4.120 0.002 0.000 0.248 30 V C 2.372 178.391 176.094 -0.125 0.000 1.055 30 V CA 1.637 63.899 62.300 -0.063 0.000 1.038 30 V CB -0.337 31.428 31.823 -0.097 0.000 0.651 30 V HN 0.186 nan 8.190 nan 0.000 0.450 31 K N 0.665 121.022 120.400 -0.071 0.000 2.026 31 K HA -0.152 4.169 4.320 0.002 0.000 0.208 31 K C 2.432 179.000 176.600 -0.053 0.000 1.048 31 K CA 1.808 58.054 56.287 -0.069 0.000 0.929 31 K CB -0.415 32.064 32.500 -0.035 0.000 0.713 31 K HN 0.639 nan 8.250 nan 0.000 0.439 32 S N 1.286 116.968 115.700 -0.029 0.000 2.382 32 S HA -0.126 4.346 4.470 0.002 0.000 0.228 32 S C 1.819 176.409 174.600 -0.017 0.000 1.027 32 S CA 0.879 59.073 58.200 -0.010 0.000 0.991 32 S CB -0.176 63.029 63.200 0.007 0.000 0.823 32 S HN 0.182 nan 8.310 nan 0.000 0.469 33 E N 2.081 122.240 120.200 -0.069 0.000 2.072 33 E HA 0.017 4.368 4.350 0.002 0.000 0.191 33 E C 2.492 178.956 176.600 -0.226 0.000 0.985 33 E CA 1.196 57.508 56.400 -0.145 0.000 0.801 33 E CB -0.755 28.782 29.700 -0.272 0.000 0.750 33 E HN 0.666 nan 8.360 nan 0.000 0.452 34 A N 1.353 124.041 122.820 -0.221 0.000 1.902 34 A HA -0.141 4.181 4.320 0.002 0.000 0.217 34 A C 2.388 179.980 177.584 0.013 0.000 1.181 34 A CA 1.059 53.005 52.037 -0.152 0.000 0.623 34 A CB -0.706 18.203 19.000 -0.151 0.000 0.818 34 A HN 0.164 nan 8.150 nan 0.000 0.443 35 L N -0.908 120.323 121.223 0.013 0.000 2.046 35 L HA -0.192 4.149 4.340 0.002 0.000 0.208 35 L C 3.089 180.021 176.870 0.103 0.000 1.077 35 L CA 1.059 55.929 54.840 0.050 0.000 0.747 35 L CB -0.526 41.549 42.059 0.028 0.000 0.896 35 L HN 0.445 nan 8.230 nan 0.000 0.432 36 A N -0.944 121.956 122.820 0.132 0.000 1.972 36 A HA -0.219 4.102 4.320 0.002 0.000 0.219 36 A C 1.964 179.719 177.584 0.286 0.000 1.169 36 A CA 1.316 53.467 52.037 0.189 0.000 0.635 36 A CB -0.689 18.437 19.000 0.210 0.000 0.810 36 A HN 0.370 nan 8.150 nan 0.000 0.446 37 Y N -0.037 120.300 120.300 0.062 0.000 2.509 37 Y HA -0.002 4.550 4.550 0.003 0.000 0.293 37 Y C 2.368 178.405 175.900 0.228 0.000 1.133 37 Y CA 0.445 58.622 58.100 0.128 0.000 1.283 37 Y CB -0.377 38.123 38.460 0.067 0.000 1.001 37 Y HN 0.283 nan 8.280 nan 0.000 0.555 38 R N 0.243 120.908 120.500 0.275 0.000 2.159 38 R HA -0.174 4.167 4.340 0.002 0.000 0.237 38 R C 1.469 177.830 176.300 0.102 0.000 1.131 38 R CA 1.464 57.662 56.100 0.164 0.000 0.982 38 R CB -0.206 30.151 30.300 0.094 0.000 0.868 38 R HN 0.502 nan 8.270 nan 0.000 0.453 39 E N 0.002 120.264 120.200 0.104 0.000 2.481 39 E HA 0.070 4.421 4.350 0.002 0.000 0.195 39 E C 0.039 176.668 176.600 0.049 0.000 1.047 39 E CA -0.095 56.338 56.400 0.055 0.000 0.867 39 E CB 0.443 30.171 29.700 0.046 0.000 0.858 39 E HN 0.225 nan 8.360 nan 0.000 0.513 40 A N 1.527 124.411 122.820 0.106 0.000 2.293 40 A HA 0.187 4.509 4.320 0.002 0.000 0.302 40 A C -0.491 177.145 177.584 0.085 0.000 1.119 40 A CA -0.590 51.519 52.037 0.120 0.000 0.823 40 A CB 0.800 19.885 19.000 0.142 0.000 1.097 40 A HN -0.075 nan 8.150 nan 0.000 0.491 41 D N 1.490 121.924 120.400 0.057 0.000 2.479 41 D HA 0.501 5.142 4.640 0.002 0.000 0.218 41 D C -0.832 175.497 176.300 0.049 0.000 1.131 41 D CA 0.092 54.070 54.000 -0.036 0.000 0.916 41 D CB -0.463 40.321 40.800 -0.028 0.000 1.022 41 D HN 0.325 nan 8.370 nan 0.000 0.515 42 F N 0.290 120.216 119.950 -0.041 0.000 2.664 42 F HA 0.542 5.071 4.527 0.002 0.000 0.317 42 F C 0.307 176.085 175.800 -0.037 0.000 1.108 42 F CA -0.917 57.056 58.000 -0.045 0.000 0.957 42 F CB 1.118 40.092 39.000 -0.043 0.000 1.365 42 F HN -0.140 nan 8.300 nan 0.000 0.475 43 D N 0.685 121.170 120.400 0.142 0.000 2.379 43 D HA 0.292 4.934 4.640 0.002 0.000 0.218 43 D C 0.203 176.584 176.300 0.136 0.000 1.006 43 D CA 1.131 55.152 54.000 0.035 0.000 0.893 43 D CB 1.255 42.056 40.800 0.002 0.000 1.019 43 D HN 0.366 nan 8.370 nan 0.000 0.503 44 I N 1.277 122.007 120.570 0.268 0.000 2.569 44 I HA 0.202 4.373 4.170 0.002 0.000 0.290 44 I C -1.275 174.995 176.117 0.255 0.000 1.088 44 I CA -1.037 60.392 61.300 0.214 0.000 1.047 44 I CB 3.077 41.113 38.000 0.061 0.000 1.237 44 I HN -0.231 nan 8.210 nan 0.000 0.421 45 L N 6.244 127.619 121.223 0.253 0.000 2.265 45 L HA 0.407 4.748 4.340 0.002 0.000 0.289 45 L C -0.055 176.889 176.870 0.122 0.000 1.033 45 L CA 0.140 55.043 54.840 0.106 0.000 0.814 45 L CB 1.033 43.205 42.059 0.189 0.000 1.203 45 L HN 0.590 nan 8.230 nan 0.000 0.423 46 E N 4.709 124.979 120.200 0.117 0.000 2.146 46 E HA 0.097 4.449 4.350 0.002 0.000 0.282 46 E C -1.612 175.117 176.600 0.215 0.000 0.989 46 E CA -0.743 55.775 56.400 0.197 0.000 0.799 46 E CB 0.635 30.509 29.700 0.292 0.000 1.088 46 E HN 0.658 nan 8.360 nan 0.000 0.397 47 W N 6.687 127.982 121.300 -0.008 0.000 2.342 47 W HA 0.235 4.896 4.660 0.001 0.000 0.310 47 W C -0.589 175.854 176.519 -0.126 0.000 1.128 47 W CA -1.271 56.025 57.345 -0.081 0.000 1.322 47 W CB 0.644 30.053 29.460 -0.084 0.000 1.251 47 W HN 0.444 nan 8.180 nan 0.000 0.439 48 R N 6.002 126.478 120.500 -0.040 0.000 2.612 48 R HA 0.064 4.405 4.340 0.002 0.000 0.273 48 R C 0.924 176.953 176.300 -0.450 0.000 1.376 48 R CA -0.034 55.938 56.100 -0.212 0.000 1.171 48 R CB -0.104 30.146 30.300 -0.083 0.000 1.151 48 R HN 0.537 nan 8.270 nan 0.000 0.560 49 V N 1.767 121.151 119.914 -0.884 0.000 2.594 49 V HA -0.254 3.868 4.120 0.002 0.000 0.253 49 V C 2.038 177.933 176.094 -0.332 0.000 1.069 49 V CA 2.078 63.740 62.300 -1.063 0.000 1.082 49 V CB -0.442 30.592 31.823 -1.315 0.000 0.680 49 V HN 0.623 nan 8.190 nan 0.000 0.469 50 D N -0.562 119.594 120.400 -0.407 0.000 2.263 50 D HA -0.262 4.380 4.640 0.002 0.000 0.208 50 D C 1.714 177.895 176.300 -0.199 0.000 0.971 50 D CA 1.368 55.059 54.000 -0.515 0.000 0.867 50 D CB -0.571 39.583 40.800 -1.077 0.000 0.929 50 D HN 0.579 nan 8.370 nan 0.000 0.492 51 H N -0.940 118.042 119.070 -0.146 0.000 2.524 51 H HA 0.025 4.582 4.556 0.002 0.000 0.282 51 H C 0.138 175.522 175.328 0.093 0.000 1.016 51 H CA 0.000 56.031 56.048 -0.028 0.000 1.270 51 H CB -0.042 29.720 29.762 0.000 0.000 1.394 51 H HN 0.128 nan 8.280 nan 0.000 0.568 52 F N 1.188 121.184 119.950 0.076 0.000 2.456 52 F HA 0.231 4.759 4.527 0.002 0.000 0.358 52 F C 1.275 177.127 175.800 0.087 0.000 1.095 52 F CA -0.327 57.748 58.000 0.126 0.000 1.216 52 F CB 0.887 39.981 39.000 0.157 0.000 1.125 52 F HN -0.060 nan 8.300 nan 0.000 0.549 53 A N 4.249 126.827 122.820 -0.404 0.000 1.968 53 A HA -0.071 4.250 4.320 0.002 0.000 0.217 53 A C 0.842 178.303 177.584 -0.206 0.000 1.169 53 A CA 1.066 52.938 52.037 -0.274 0.000 0.638 53 A CB -0.353 18.477 19.000 -0.284 0.000 0.812 53 A HN 0.702 nan 8.150 nan 0.000 0.446 54 N N 0.606 119.118 118.700 -0.313 0.000 2.886 54 N HA 0.212 4.954 4.740 0.002 0.000 0.285 54 N C 0.823 176.493 175.510 0.267 0.000 1.706 54 N CA 0.450 53.496 53.050 -0.007 0.000 0.904 54 N CB 1.378 39.847 38.487 -0.030 0.000 1.224 54 N HN 0.279 nan 8.380 nan 0.000 0.488 55 V N -1.603 118.475 119.914 0.273 0.000 2.809 55 V HA -0.073 4.048 4.120 0.002 0.000 0.256 55 V C 1.900 178.076 176.094 0.136 0.000 1.080 55 V CA 1.651 64.115 62.300 0.273 0.000 1.102 55 V CB -1.005 30.941 31.823 0.206 0.000 0.705 55 V HN 0.387 nan 8.190 nan 0.000 0.475 56 T N -2.777 111.831 114.554 0.090 0.000 3.129 56 T HA 0.104 4.456 4.350 0.002 0.000 0.251 56 T C 0.783 175.521 174.700 0.063 0.000 1.117 56 T CA 0.574 62.702 62.100 0.046 0.000 1.034 56 T CB -0.592 68.286 68.868 0.017 0.000 0.968 56 T HN 0.483 nan 8.240 nan 0.000 0.526 57 T N 2.347 116.966 114.554 0.108 0.000 2.811 57 T HA 0.638 4.990 4.350 0.002 0.000 0.309 57 T C 1.553 176.329 174.700 0.127 0.000 1.005 57 T CA -0.144 62.018 62.100 0.104 0.000 0.955 57 T CB 1.073 70.007 68.868 0.109 0.000 0.970 57 T HN 0.318 nan 8.240 nan 0.000 0.496 58 A N 3.028 125.898 122.820 0.083 0.000 1.892 58 A HA -0.179 4.142 4.320 0.002 0.000 0.218 58 A C 2.175 179.813 177.584 0.091 0.000 1.188 58 A CA 1.880 53.961 52.037 0.074 0.000 0.631 58 A CB -0.486 18.535 19.000 0.036 0.000 0.822 58 A HN 0.834 nan 8.150 nan 0.000 0.447 59 E N -0.275 119.976 120.200 0.085 0.000 2.118 59 E HA -0.154 4.198 4.350 0.002 0.000 0.195 59 E C 2.112 178.785 176.600 0.121 0.000 0.992 59 E CA 1.362 57.812 56.400 0.083 0.000 0.804 59 E CB -0.069 29.671 29.700 0.067 0.000 0.741 59 E HN 0.605 nan 8.360 nan 0.000 0.458 60 S N -0.187 115.622 115.700 0.182 0.000 2.357 60 S HA -0.114 4.358 4.470 0.002 0.000 0.221 60 S C 2.048 176.821 174.600 0.288 0.000 1.031 60 S CA 1.024 59.399 58.200 0.293 0.000 0.982 60 S CB -0.141 63.302 63.200 0.406 0.000 0.853 60 S HN 0.140 nan 8.310 nan 0.000 0.458 61 V N 2.567 122.637 119.914 0.261 0.000 2.287 61 V HA -0.175 3.946 4.120 0.002 0.000 0.248 61 V C 2.180 178.377 176.094 0.172 0.000 1.053 61 V CA 1.596 64.001 62.300 0.174 0.000 1.027 61 V CB -0.791 31.160 31.823 0.213 0.000 0.646 61 V HN 0.429 nan 8.190 nan 0.000 0.447 62 L N -0.385 120.909 121.223 0.118 0.000 2.141 62 L HA -0.159 4.183 4.340 0.002 0.000 0.209 62 L C 2.557 179.442 176.870 0.024 0.000 1.094 62 L CA 1.663 56.544 54.840 0.068 0.000 0.763 62 L CB -0.597 41.487 42.059 0.042 0.000 0.908 62 L HN 0.443 nan 8.230 nan 0.000 0.437 63 E N 0.704 120.925 120.200 0.035 0.000 2.051 63 E HA -0.239 4.113 4.350 0.002 0.000 0.192 63 E C 2.255 178.819 176.600 -0.060 0.000 0.991 63 E CA 1.258 57.665 56.400 0.011 0.000 0.799 63 E CB 0.048 29.782 29.700 0.058 0.000 0.748 63 E HN 0.442 nan 8.360 nan 0.000 0.449 64 A N 1.338 124.093 122.820 -0.109 0.000 1.877 64 A HA -0.138 4.183 4.320 0.002 0.000 0.216 64 A C 2.428 179.683 177.584 -0.549 0.000 1.186 64 A CA 2.004 53.835 52.037 -0.344 0.000 0.620 64 A CB -0.919 17.745 19.000 -0.559 0.000 0.822 64 A HN 0.418 nan 8.150 nan 0.000 0.443 65 A N -0.506 122.047 122.820 -0.445 0.000 1.883 65 A HA 0.063 4.385 4.320 0.002 0.000 0.217 65 A C 2.452 179.926 177.584 -0.183 0.000 1.186 65 A CA 2.127 53.983 52.037 -0.302 0.000 0.624 65 A CB -1.500 17.545 19.000 0.075 0.000 0.822 65 A HN 0.799 nan 8.150 nan 0.000 0.444 66 G N -0.597 108.134 108.800 -0.115 0.000 2.440 66 G HA2 -0.023 3.938 3.960 0.002 0.000 0.218 66 G HA3 -0.023 3.938 3.960 0.002 0.000 0.218 66 G C 1.760 176.602 174.900 -0.097 0.000 1.154 66 G CA 1.569 46.623 45.100 -0.076 0.000 0.767 66 G HN 0.844 nan 8.290 nan 0.000 0.552 67 A N 0.729 123.471 122.820 -0.131 0.000 1.902 67 A HA 0.021 4.342 4.320 0.002 0.000 0.217 67 A C 2.414 179.910 177.584 -0.147 0.000 1.181 67 A CA 1.361 53.324 52.037 -0.123 0.000 0.623 67 A CB -0.362 18.562 19.000 -0.127 0.000 0.818 67 A HN 0.391 nan 8.150 nan 0.000 0.443 68 I N -1.179 119.253 120.570 -0.230 0.000 2.142 68 I HA -0.255 3.917 4.170 0.002 0.000 0.240 68 I C 2.762 178.814 176.117 -0.108 0.000 1.078 68 I CA 1.196 62.365 61.300 -0.219 0.000 1.343 68 I CB -0.356 37.434 38.000 -0.350 0.000 1.046 68 I HN 0.231 nan 8.210 nan 0.000 0.405 69 R N 0.801 121.248 120.500 -0.088 0.000 2.127 69 R HA -0.170 4.172 4.340 0.002 0.000 0.238 69 R C 2.051 178.334 176.300 -0.028 0.000 1.134 69 R CA 1.376 57.454 56.100 -0.037 0.000 0.975 69 R CB -0.400 29.884 30.300 -0.028 0.000 0.865 69 R HN 0.535 nan 8.270 nan 0.000 0.447 70 E N -0.109 120.067 120.200 -0.039 0.000 2.106 70 E HA -0.107 4.244 4.350 0.002 0.000 0.192 70 E C 2.045 178.633 176.600 -0.020 0.000 0.984 70 E CA 0.924 57.308 56.400 -0.027 0.000 0.806 70 E CB -0.008 29.674 29.700 -0.030 0.000 0.750 70 E HN 0.311 nan 8.360 nan 0.000 0.458 71 I N 0.796 121.351 120.570 -0.026 0.000 2.333 71 I HA -0.101 4.071 4.170 0.002 0.000 0.246 71 I C 0.771 176.895 176.117 0.011 0.000 1.106 71 I CA 0.511 61.804 61.300 -0.011 0.000 1.411 71 I CB 0.309 38.296 38.000 -0.023 0.000 1.082 71 I HN -0.008 nan 8.210 nan 0.000 0.420 72 I N 1.810 122.391 120.570 0.018 0.000 2.388 72 I HA 0.103 4.274 4.170 0.002 0.000 0.281 72 I C 1.127 177.262 176.117 0.029 0.000 1.046 72 I CA 0.143 61.473 61.300 0.050 0.000 1.187 72 I CB 0.483 38.553 38.000 0.116 0.000 1.351 72 I HN 0.170 nan 8.210 nan 0.000 0.472 73 T N -0.658 113.904 114.554 0.013 0.000 3.040 73 T HA 0.013 4.365 4.350 0.002 0.000 0.250 73 T C 0.934 175.634 174.700 0.001 0.000 1.058 73 T CA 0.111 62.214 62.100 0.005 0.000 0.988 73 T CB 0.191 69.058 68.868 -0.002 0.000 0.993 73 T HN 0.472 nan 8.240 nan 0.000 0.519 74 D N 1.256 121.651 120.400 -0.008 0.000 2.290 74 D HA 0.029 4.670 4.640 0.002 0.000 0.224 74 D C 0.565 176.858 176.300 -0.012 0.000 0.967 74 D CA 0.485 54.472 54.000 -0.023 0.000 0.893 74 D CB -0.343 40.424 40.800 -0.054 0.000 1.037 74 D HN 0.146 nan 8.370 nan 0.000 0.477 75 K N 2.003 122.401 120.400 -0.004 0.000 2.382 75 K HA 0.268 4.589 4.320 0.002 0.000 0.275 75 K C -2.291 174.357 176.600 0.080 0.000 1.009 75 K CA -1.828 54.481 56.287 0.036 0.000 0.970 75 K CB 0.014 32.574 32.500 0.100 0.000 0.934 75 K HN 0.106 nan 8.250 nan 0.000 0.479 76 P HA 0.022 nan 4.420 nan 0.000 0.269 76 P C -0.557 176.818 177.300 0.125 0.000 1.209 76 P CA -0.368 62.784 63.100 0.087 0.000 0.776 76 P CB 0.391 32.136 31.700 0.075 0.000 0.876 77 L N 4.440 125.737 121.223 0.125 0.000 2.305 77 L HA 0.500 4.842 4.340 0.002 0.000 0.284 77 L C -1.242 175.741 176.870 0.187 0.000 1.013 77 L CA -0.802 54.134 54.840 0.159 0.000 0.819 77 L CB 0.957 43.105 42.059 0.148 0.000 1.227 77 L HN 0.131 nan 8.230 nan 0.000 0.417 78 L N 5.605 126.953 121.223 0.208 0.000 2.272 78 L HA 0.518 4.859 4.340 0.002 0.000 0.289 78 L C -1.326 175.722 176.870 0.297 0.000 1.032 78 L CA -0.005 54.971 54.840 0.227 0.000 0.810 78 L CB 1.026 43.199 42.059 0.191 0.000 1.205 78 L HN 0.591 nan 8.230 nan 0.000 0.422 79 F N 4.522 124.557 119.950 0.141 0.000 2.371 79 F HA 0.579 5.108 4.527 0.004 0.000 0.363 79 F C -0.340 175.498 175.800 0.064 0.000 1.122 79 F CA 0.045 58.114 58.000 0.116 0.000 1.129 79 F CB 0.877 39.930 39.000 0.090 0.000 1.173 79 F HN 0.552 nan 8.300 nan 0.000 0.489 80 T N 7.699 122.106 114.554 -0.245 0.000 2.906 80 T HA 0.242 4.594 4.350 0.002 0.000 0.302 80 T C -1.258 173.268 174.700 -0.291 0.000 1.002 80 T CA -0.296 61.720 62.100 -0.141 0.000 0.988 80 T CB 0.374 69.231 68.868 -0.018 0.000 0.972 80 T HN 0.426 nan 8.240 nan 0.000 0.447 81 F N 4.275 124.073 119.950 -0.254 0.000 2.334 81 F HA 0.620 5.150 4.527 0.005 0.000 0.367 81 F C 0.302 176.114 175.800 0.020 0.000 1.115 81 F CA -1.167 56.737 58.000 -0.161 0.000 1.116 81 F CB 0.481 39.449 39.000 -0.053 0.000 1.230 81 F HN 0.297 nan 8.300 nan 0.000 0.484 82 R N 4.393 124.594 120.500 -0.497 0.000 2.210 82 R HA 0.274 4.615 4.340 0.002 0.000 0.338 82 R C -0.327 175.652 176.300 -0.535 0.000 1.062 82 R CA -0.219 55.664 56.100 -0.362 0.000 0.902 82 R CB 0.209 30.309 30.300 -0.333 0.000 1.050 82 R HN 0.680 nan 8.270 nan 0.000 0.461 83 S N 3.231 118.803 115.700 -0.214 0.000 2.579 83 S HA 0.226 4.698 4.470 0.002 0.000 0.275 83 S C 1.455 175.967 174.600 -0.146 0.000 1.345 83 S CA -0.236 57.909 58.200 -0.091 0.000 1.031 83 S CB 1.543 64.743 63.200 0.000 0.000 0.892 83 S HN 0.694 nan 8.310 nan 0.000 0.529 84 A N 2.949 125.705 122.820 -0.106 0.000 1.917 84 A HA -0.219 4.103 4.320 0.002 0.000 0.219 84 A C 2.130 179.665 177.584 -0.082 0.000 1.182 84 A CA 2.039 54.007 52.037 -0.114 0.000 0.633 84 A CB -1.095 17.863 19.000 -0.071 0.000 0.819 84 A HN 1.053 nan 8.150 nan 0.000 0.448 85 K N -0.468 119.907 120.400 -0.042 0.000 2.360 85 K HA -0.079 4.242 4.320 0.002 0.000 0.201 85 K C 0.559 177.173 176.600 0.022 0.000 1.046 85 K CA 1.526 57.806 56.287 -0.011 0.000 0.945 85 K CB -0.060 32.437 32.500 -0.006 0.000 0.750 85 K HN 0.519 nan 8.250 nan 0.000 0.464 86 E N 0.296 120.499 120.200 0.005 0.000 2.585 86 E HA 0.105 4.456 4.350 0.002 0.000 0.206 86 E C 0.125 176.767 176.600 0.070 0.000 1.007 86 E CA 0.182 56.630 56.400 0.079 0.000 1.028 86 E CB 1.045 30.792 29.700 0.078 0.000 1.087 86 E HN 0.587 nan 8.360 nan 0.000 0.455 87 G N 1.159 109.908 108.800 -0.086 0.000 2.141 87 G HA2 -0.246 3.715 3.960 0.002 0.000 0.242 87 G HA3 -0.246 3.715 3.960 0.002 0.000 0.242 87 G C 0.595 175.253 174.900 -0.403 0.000 0.982 87 G CA -0.138 44.730 45.100 -0.387 0.000 0.662 87 G HN 0.481 nan 8.290 nan 0.000 0.527 88 G N -0.906 107.716 108.800 -0.298 0.000 2.535 88 G HA2 0.522 4.483 3.960 0.002 0.000 0.282 88 G HA3 0.522 4.483 3.960 0.002 0.000 0.282 88 G C 0.662 175.344 174.900 -0.363 0.000 1.350 88 G CA 0.218 45.105 45.100 -0.354 0.000 1.039 88 G HN 0.115 nan 8.290 nan 0.000 0.509 89 E N -0.618 119.313 120.200 -0.449 0.000 2.474 89 E HA 0.057 4.409 4.350 0.002 0.000 0.194 89 E C 0.718 177.161 176.600 -0.261 0.000 1.041 89 E CA 0.456 56.606 56.400 -0.417 0.000 0.874 89 E CB 0.305 29.625 29.700 -0.633 0.000 0.914 89 E HN 0.670 nan 8.360 nan 0.000 0.498 90 Q N -1.482 118.192 119.800 -0.209 0.000 2.647 90 Q HA 0.644 4.985 4.340 0.002 0.000 0.283 90 Q C -1.584 174.473 176.000 0.095 0.000 0.943 90 Q CA -0.884 54.900 55.803 -0.031 0.000 0.813 90 Q CB 1.164 29.935 28.738 0.055 0.000 1.477 90 Q HN -0.073 nan 8.270 nan 0.000 0.393 91 A N 1.793 124.674 122.820 0.101 0.000 2.312 91 A HA 0.858 5.179 4.320 0.002 0.000 0.326 91 A C -0.958 176.699 177.584 0.122 0.000 1.172 91 A CA -0.642 51.460 52.037 0.109 0.000 0.821 91 A CB 0.853 19.873 19.000 0.034 0.000 1.166 91 A HN 0.598 nan 8.150 nan 0.000 0.493 92 L N 0.651 121.929 121.223 0.091 0.000 2.376 92 L HA 0.546 4.887 4.340 0.002 0.000 0.258 92 L C 0.712 177.579 176.870 -0.005 0.000 1.013 92 L CA -0.920 53.923 54.840 0.005 0.000 0.822 92 L CB 2.653 44.637 42.059 -0.125 0.000 1.388 92 L HN 0.916 nan 8.230 nan 0.000 0.413 93 T N -3.416 111.132 114.554 -0.010 0.000 2.813 93 T HA 0.089 4.440 4.350 0.002 0.000 0.297 93 T C 1.046 175.754 174.700 0.014 0.000 1.036 93 T CA -0.242 61.856 62.100 -0.003 0.000 1.044 93 T CB 1.084 69.950 68.868 -0.004 0.000 0.993 93 T HN 0.648 nan 8.240 nan 0.000 0.535 94 T N 1.827 116.392 114.554 0.019 0.000 2.699 94 T HA -0.045 4.307 4.350 0.002 0.000 0.268 94 T C 2.295 177.044 174.700 0.082 0.000 1.036 94 T CA 1.738 63.872 62.100 0.057 0.000 1.147 94 T CB -1.070 67.822 68.868 0.040 0.000 0.862 94 T HN 0.867 nan 8.240 nan 0.000 0.446 95 G N 0.789 109.607 108.800 0.031 0.000 2.418 95 G HA2 -0.229 3.733 3.960 0.002 0.000 0.217 95 G HA3 -0.229 3.733 3.960 0.002 0.000 0.217 95 G C 1.520 176.413 174.900 -0.012 0.000 1.158 95 G CA 0.639 45.741 45.100 0.005 0.000 0.771 95 G HN 0.492 nan 8.290 nan 0.000 0.545 96 Q N -1.117 118.676 119.800 -0.012 0.000 2.119 96 Q HA -0.101 4.240 4.340 0.002 0.000 0.201 96 Q C 2.232 178.191 176.000 -0.069 0.000 0.972 96 Q CA 1.263 57.038 55.803 -0.047 0.000 0.847 96 Q CB -0.274 28.429 28.738 -0.058 0.000 0.903 96 Q HN 0.644 nan 8.270 nan 0.000 0.433 97 Y N 1.023 121.216 120.300 -0.179 0.000 2.200 97 Y HA -0.226 4.325 4.550 0.002 0.000 0.290 97 Y C 1.864 177.696 175.900 -0.112 0.000 1.137 97 Y CA 1.148 59.121 58.100 -0.210 0.000 1.163 97 Y CB -0.013 38.366 38.460 -0.136 0.000 0.988 97 Y HN 0.024 nan 8.280 nan 0.000 0.518 98 I N 0.526 121.054 120.570 -0.070 0.000 2.202 98 I HA -0.257 3.915 4.170 0.002 0.000 0.242 98 I C 1.847 177.849 176.117 -0.192 0.000 1.091 98 I CA 1.493 62.697 61.300 -0.160 0.000 1.368 98 I CB -1.345 36.624 38.000 -0.052 0.000 1.058 98 I HN 0.256 nan 8.210 nan 0.000 0.410 99 D N 0.647 120.961 120.400 -0.143 0.000 2.144 99 D HA -0.173 4.468 4.640 0.002 0.000 0.199 99 D C 2.162 178.373 176.300 -0.148 0.000 0.984 99 D CA 0.847 54.762 54.000 -0.143 0.000 0.834 99 D CB -0.282 40.458 40.800 -0.101 0.000 0.955 99 D HN 0.175 nan 8.370 nan 0.000 0.465 100 L N 1.140 122.270 121.223 -0.154 0.000 2.017 100 L HA -0.115 4.226 4.340 0.002 0.000 0.208 100 L C 1.611 178.396 176.870 -0.143 0.000 1.073 100 L CA 1.676 56.448 54.840 -0.113 0.000 0.745 100 L CB -0.584 41.397 42.059 -0.129 0.000 0.894 100 L HN -0.054 nan 8.230 nan 0.000 0.432 101 N N -0.291 118.288 118.700 -0.202 0.000 2.188 101 N HA -0.156 4.586 4.740 0.002 0.000 0.184 101 N C 1.920 177.298 175.510 -0.221 0.000 1.018 101 N CA 1.267 54.187 53.050 -0.216 0.000 0.858 101 N CB -0.134 38.202 38.487 -0.252 0.000 0.989 101 N HN 0.436 nan 8.380 nan 0.000 0.426 102 R N 0.824 121.211 120.500 -0.188 0.000 2.092 102 R HA 0.022 4.364 4.340 0.002 0.000 0.231 102 R C 2.266 178.507 176.300 -0.098 0.000 1.119 102 R CA 1.169 57.190 56.100 -0.131 0.000 0.970 102 R CB -0.216 29.889 30.300 -0.326 0.000 0.864 102 R HN 0.157 nan 8.270 nan 0.000 0.440 103 A N 1.278 124.003 122.820 -0.158 0.000 1.902 103 A HA -0.097 4.224 4.320 0.002 0.000 0.217 103 A C 2.371 179.823 177.584 -0.220 0.000 1.181 103 A CA 1.601 53.552 52.037 -0.143 0.000 0.623 103 A CB -0.619 18.315 19.000 -0.111 0.000 0.818 103 A HN 0.385 nan 8.150 nan 0.000 0.443 104 A N -0.487 122.080 122.820 -0.422 0.000 1.883 104 A HA -0.039 4.282 4.320 0.002 0.000 0.217 104 A C 2.249 179.627 177.584 -0.343 0.000 1.186 104 A CA 1.891 53.547 52.037 -0.635 0.000 0.624 104 A CB -1.041 17.043 19.000 -1.526 0.000 0.822 104 A HN 0.393 nan 8.150 nan 0.000 0.444 105 V N 0.412 120.169 119.914 -0.261 0.000 2.287 105 V HA -0.259 3.862 4.120 0.002 0.000 0.248 105 V C 2.329 178.289 176.094 -0.222 0.000 1.053 105 V CA 2.537 64.718 62.300 -0.198 0.000 1.027 105 V CB -0.789 30.929 31.823 -0.175 0.000 0.646 105 V HN 0.647 nan 8.190 nan 0.000 0.447 106 D N -0.142 120.132 120.400 -0.210 0.000 2.264 106 D HA -0.115 4.526 4.640 0.002 0.000 0.208 106 D C 2.281 178.541 176.300 -0.066 0.000 0.966 106 D CA 1.197 55.097 54.000 -0.166 0.000 0.864 106 D CB -0.056 40.699 40.800 -0.074 0.000 0.933 106 D HN 0.554 nan 8.370 nan 0.000 0.499 107 S N -1.081 114.571 115.700 -0.080 0.000 2.423 107 S HA 0.016 4.487 4.470 0.002 0.000 0.231 107 S C 2.012 176.596 174.600 -0.026 0.000 1.014 107 S CA 1.147 59.318 58.200 -0.048 0.000 0.965 107 S CB -0.454 62.710 63.200 -0.061 0.000 0.785 107 S HN 0.388 nan 8.310 nan 0.000 0.495 108 G N 0.810 109.593 108.800 -0.027 0.000 2.168 108 G HA2 -0.240 3.721 3.960 0.002 0.000 0.263 108 G HA3 -0.240 3.721 3.960 0.002 0.000 0.263 108 G C 0.508 175.407 174.900 -0.002 0.000 0.977 108 G CA 0.596 45.693 45.100 -0.006 0.000 0.659 108 G HN 0.572 nan 8.290 nan 0.000 0.533 109 L N -0.140 121.078 121.223 -0.008 0.000 2.554 109 L HA 0.348 4.690 4.340 0.002 0.000 0.225 109 L C 1.320 178.213 176.870 0.038 0.000 1.104 109 L CA 0.738 55.584 54.840 0.010 0.000 0.866 109 L CB 0.483 42.548 42.059 0.009 0.000 1.047 109 L HN 0.401 nan 8.230 nan 0.000 0.468 110 V N -4.881 115.052 119.914 0.030 0.000 2.628 110 V HA 0.405 4.526 4.120 0.002 0.000 0.306 110 V C 0.010 176.140 176.094 0.059 0.000 1.045 110 V CA -0.704 61.640 62.300 0.074 0.000 0.905 110 V CB 2.028 33.907 31.823 0.094 0.000 0.997 110 V HN 0.014 nan 8.190 nan 0.000 0.436 111 D N 3.282 123.732 120.400 0.084 0.000 2.327 111 D HA 0.251 4.892 4.640 0.002 0.000 0.205 111 D C 0.318 176.670 176.300 0.086 0.000 0.989 111 D CA 1.207 55.251 54.000 0.073 0.000 0.873 111 D CB 0.634 41.477 40.800 0.073 0.000 0.955 111 D HN 0.620 nan 8.370 nan 0.000 0.515 112 M N 0.517 120.184 119.600 0.113 0.000 2.520 112 M HA 0.411 4.893 4.480 0.002 0.000 0.280 112 M C -1.151 175.245 176.300 0.160 0.000 1.232 112 M CA -0.827 54.547 55.300 0.124 0.000 0.892 112 M CB 3.430 36.108 32.600 0.130 0.000 1.728 112 M HN -0.223 nan 8.290 nan 0.000 0.475 113 I N -2.108 118.550 120.570 0.146 0.000 2.785 113 I HA 0.670 4.842 4.170 0.002 0.000 0.302 113 I C -1.398 174.819 176.117 0.167 0.000 1.069 113 I CA -0.632 60.781 61.300 0.188 0.000 1.045 113 I CB 2.225 40.302 38.000 0.128 0.000 1.236 113 I HN 0.563 nan 8.210 nan 0.000 0.429 114 D N 5.846 126.361 120.400 0.192 0.000 2.233 114 D HA 0.496 5.137 4.640 0.002 0.000 0.240 114 D C -1.324 175.089 176.300 0.188 0.000 1.074 114 D CA -0.226 53.879 54.000 0.176 0.000 0.838 114 D CB 1.750 42.657 40.800 0.178 0.000 1.124 114 D HN 0.587 nan 8.370 nan 0.000 0.475 115 L N 3.241 124.568 121.223 0.173 0.000 2.356 115 L HA 0.330 4.672 4.340 0.002 0.000 0.277 115 L C 0.319 177.314 176.870 0.208 0.000 0.996 115 L CA -0.857 54.115 54.840 0.221 0.000 0.822 115 L CB 2.079 44.217 42.059 0.132 0.000 1.256 115 L HN 0.282 nan 8.230 nan 0.000 0.413 116 E N 2.118 122.483 120.200 0.276 0.000 2.299 116 E HA -0.013 4.339 4.350 0.002 0.000 0.272 116 E C 0.708 177.330 176.600 0.036 0.000 1.043 116 E CA -0.323 56.155 56.400 0.130 0.000 0.895 116 E CB 1.451 31.202 29.700 0.086 0.000 1.011 116 E HN 0.414 nan 8.360 nan 0.000 0.432 117 L N 4.470 125.632 121.223 -0.101 0.000 2.021 117 L HA -0.198 4.144 4.340 0.002 0.000 0.215 117 L C 0.619 177.319 176.870 -0.283 0.000 1.074 117 L CA 1.867 56.537 54.840 -0.284 0.000 0.760 117 L CB -0.122 41.582 42.059 -0.591 0.000 0.889 117 L HN 0.486 nan 8.230 nan 0.000 0.433 118 F N -0.138 119.832 119.950 0.034 0.000 2.752 118 F HA 0.255 4.783 4.527 0.002 0.000 0.332 118 F C 1.569 177.367 175.800 -0.003 0.000 1.188 118 F CA -0.030 57.979 58.000 0.015 0.000 1.296 118 F CB -0.810 38.196 39.000 0.009 0.000 1.526 118 F HN -0.079 nan 8.300 nan 0.000 0.576 119 T N -0.818 113.817 114.554 0.134 0.000 3.023 119 T HA 0.427 4.778 4.350 0.002 0.000 0.249 119 T C 0.792 175.547 174.700 0.091 0.000 1.050 119 T CA 0.589 62.738 62.100 0.081 0.000 1.088 119 T CB 0.348 69.295 68.868 0.132 0.000 0.946 119 T HN 0.498 nan 8.240 nan 0.000 0.480 120 G N 1.247 110.109 108.800 0.104 0.000 2.677 120 G HA2 0.069 4.030 3.960 0.002 0.000 0.321 120 G HA3 0.069 4.030 3.960 0.002 0.000 0.321 120 G C -0.451 174.492 174.900 0.072 0.000 1.449 120 G CA -0.622 44.528 45.100 0.083 0.000 1.064 120 G HN -0.038 nan 8.290 nan 0.000 0.627 121 D N 1.148 121.588 120.400 0.067 0.000 2.133 121 D HA -0.092 4.549 4.640 0.002 0.000 0.195 121 D C 1.922 178.246 176.300 0.041 0.000 0.997 121 D CA 1.663 55.694 54.000 0.051 0.000 0.840 121 D CB 0.214 41.043 40.800 0.048 0.000 0.947 121 D HN 0.487 nan 8.370 nan 0.000 0.452 122 D N 0.317 120.740 120.400 0.037 0.000 2.097 122 D HA -0.114 4.527 4.640 0.002 0.000 0.195 122 D C 2.049 178.365 176.300 0.027 0.000 0.989 122 D CA 0.901 54.918 54.000 0.029 0.000 0.827 122 D CB -0.221 40.593 40.800 0.023 0.000 0.966 122 D HN 0.225 nan 8.370 nan 0.000 0.456 123 E N 0.160 120.382 120.200 0.035 0.000 2.077 123 E HA -0.089 4.262 4.350 0.002 0.000 0.193 123 E C 2.313 178.937 176.600 0.040 0.000 0.989 123 E CA 0.311 56.732 56.400 0.036 0.000 0.800 123 E CB -0.253 29.483 29.700 0.060 0.000 0.746 123 E HN 0.070 nan 8.360 nan 0.000 0.452 124 V N 1.175 121.121 119.914 0.053 0.000 2.261 124 V HA -0.294 3.827 4.120 0.002 0.000 0.246 124 V C 2.003 178.111 176.094 0.022 0.000 1.047 124 V CA 1.938 64.267 62.300 0.047 0.000 1.015 124 V CB -0.423 31.428 31.823 0.047 0.000 0.642 124 V HN 0.212 nan 8.190 nan 0.000 0.446 125 K N 0.358 120.772 120.400 0.023 0.000 2.032 125 K HA -0.177 4.145 4.320 0.002 0.000 0.209 125 K C 2.319 178.930 176.600 0.019 0.000 1.048 125 K CA 1.620 57.919 56.287 0.020 0.000 0.927 125 K CB -0.518 31.998 32.500 0.027 0.000 0.712 125 K HN 0.469 nan 8.250 nan 0.000 0.441 126 A N 0.914 123.745 122.820 0.019 0.000 1.908 126 A HA -0.165 4.156 4.320 0.002 0.000 0.218 126 A C 2.205 179.805 177.584 0.026 0.000 1.181 126 A CA 2.132 54.181 52.037 0.020 0.000 0.627 126 A CB -0.902 18.098 19.000 -0.001 0.000 0.818 126 A HN 0.292 nan 8.150 nan 0.000 0.445 127 T N -0.712 113.844 114.554 0.005 0.000 2.942 127 T HA -0.030 4.321 4.350 0.002 0.000 0.265 127 T C 1.831 176.529 174.700 -0.003 0.000 1.062 127 T CA 1.188 63.293 62.100 0.008 0.000 1.139 127 T CB -0.236 68.615 68.868 -0.028 0.000 0.883 127 T HN 0.142 nan 8.240 nan 0.000 0.468 128 V N 1.646 121.525 119.914 -0.058 0.000 2.343 128 V HA -0.100 4.022 4.120 0.002 0.000 0.247 128 V C 2.851 178.777 176.094 -0.280 0.000 1.051 128 V CA 2.025 64.199 62.300 -0.211 0.000 1.036 128 V CB -1.268 30.457 31.823 -0.164 0.000 0.654 128 V HN 0.585 nan 8.190 nan 0.000 0.451 129 G N -1.695 107.072 108.800 -0.056 0.000 2.418 129 G HA2 -0.323 3.639 3.960 0.002 0.000 0.217 129 G HA3 -0.323 3.639 3.960 0.002 0.000 0.217 129 G C 1.558 176.520 174.900 0.103 0.000 1.158 129 G CA 1.042 46.169 45.100 0.045 0.000 0.771 129 G HN 0.540 nan 8.290 nan 0.000 0.545 130 Y N 1.936 122.227 120.300 -0.014 0.000 2.200 130 Y HA 0.062 4.613 4.550 0.002 0.000 0.290 130 Y C 2.930 178.873 175.900 0.072 0.000 1.137 130 Y CA 1.224 59.348 58.100 0.039 0.000 1.163 130 Y CB -0.357 38.087 38.460 -0.027 0.000 0.988 130 Y HN 0.247 nan 8.280 nan 0.000 0.518 131 A N -0.386 122.442 122.820 0.012 0.000 1.883 131 A HA -0.256 4.065 4.320 0.002 0.000 0.217 131 A C 1.934 179.543 177.584 0.041 0.000 1.186 131 A CA 2.102 54.111 52.037 -0.047 0.000 0.624 131 A CB -1.355 17.600 19.000 -0.074 0.000 0.822 131 A HN 0.752 nan 8.150 nan 0.000 0.444 132 H N -0.883 118.204 119.070 0.027 0.000 2.421 132 H HA -0.122 4.436 4.556 0.002 0.000 0.298 132 H C 2.165 177.483 175.328 -0.018 0.000 1.087 132 H CA 1.279 57.334 56.048 0.012 0.000 1.330 132 H CB 0.015 29.789 29.762 0.020 0.000 1.388 132 H HN 0.616 nan 8.280 nan 0.000 0.526 133 Q N -0.117 119.732 119.800 0.083 0.000 2.369 133 Q HA -0.097 4.245 4.340 0.002 0.000 0.206 133 Q C 0.637 176.490 176.000 -0.245 0.000 0.963 133 Q CA 0.892 56.654 55.803 -0.067 0.000 0.894 133 Q CB 0.325 29.011 28.738 -0.087 0.000 0.965 133 Q HN 0.650 nan 8.270 nan 0.000 0.475 134 H N -1.096 117.871 119.070 -0.171 0.000 2.528 134 H HA 0.165 4.721 4.556 -0.000 0.000 0.282 134 H C -0.414 174.864 175.328 -0.083 0.000 1.097 134 H CA -0.255 55.692 56.048 -0.168 0.000 1.121 134 H CB 0.426 30.019 29.762 -0.281 0.000 1.590 134 H HN 0.117 nan 8.280 nan 0.000 0.553 135 N N 0.354 119.079 118.700 0.041 0.000 2.758 135 N HA -0.168 4.573 4.740 0.002 0.000 0.248 135 N C -1.494 174.054 175.510 0.064 0.000 1.076 135 N CA 0.492 53.567 53.050 0.041 0.000 0.696 135 N CB -1.311 37.182 38.487 0.010 0.000 0.979 135 N HN 0.114 nan 8.380 nan 0.000 0.550 136 V N 0.305 120.276 119.914 0.094 0.000 2.448 136 V HA 0.840 4.961 4.120 0.002 0.000 0.295 136 V C 0.791 176.976 176.094 0.152 0.000 1.025 136 V CA -0.501 61.850 62.300 0.087 0.000 0.859 136 V CB 1.424 33.269 31.823 0.037 0.000 0.988 136 V HN 0.437 nan 8.190 nan 0.000 0.431 137 A N 4.655 127.558 122.820 0.138 0.000 2.304 137 A HA 0.761 5.083 4.320 0.002 0.000 0.271 137 A C -0.407 177.263 177.584 0.143 0.000 1.091 137 A CA -0.345 51.796 52.037 0.173 0.000 0.812 137 A CB 0.882 19.954 19.000 0.120 0.000 1.056 137 A HN 0.715 nan 8.150 nan 0.000 0.489 138 V N 2.618 122.627 119.914 0.157 0.000 2.487 138 V HA 0.321 4.443 4.120 0.002 0.000 0.298 138 V C -0.281 175.880 176.094 0.111 0.000 1.028 138 V CA -0.166 62.196 62.300 0.103 0.000 0.860 138 V CB 1.350 33.196 31.823 0.038 0.000 0.991 138 V HN 0.716 nan 8.190 nan 0.000 0.427 139 I N 5.248 125.886 120.570 0.113 0.000 2.331 139 I HA 0.433 4.604 4.170 0.002 0.000 0.292 139 I C -0.030 176.148 176.117 0.102 0.000 0.998 139 I CA -0.076 61.292 61.300 0.113 0.000 1.267 139 I CB 1.391 39.474 38.000 0.140 0.000 1.386 139 I HN 0.552 nan 8.210 nan 0.000 0.476 140 M N 7.014 126.660 119.600 0.076 0.000 2.227 140 M HA 0.396 4.878 4.480 0.002 0.000 0.335 140 M C -0.428 175.893 176.300 0.036 0.000 1.053 140 M CA -0.200 55.132 55.300 0.053 0.000 0.973 140 M CB 1.241 33.853 32.600 0.021 0.000 1.623 140 M HN 0.697 nan 8.290 nan 0.000 0.434 141 S N 4.055 119.785 115.700 0.050 0.000 2.638 141 S HA 0.678 5.149 4.470 0.002 0.000 0.302 141 S C -1.088 173.522 174.600 0.016 0.000 1.096 141 S CA -0.895 57.333 58.200 0.047 0.000 0.953 141 S CB 2.016 65.308 63.200 0.154 0.000 1.107 141 S HN 0.864 nan 8.310 nan 0.000 0.503 142 N N 0.242 118.930 118.700 -0.019 0.000 2.406 142 N HA 0.318 5.059 4.740 0.002 0.000 0.283 142 N C -2.227 173.228 175.510 -0.092 0.000 1.074 142 N CA -0.278 52.778 53.050 0.011 0.000 0.916 142 N CB 1.639 40.089 38.487 -0.061 0.000 1.639 142 N HN 0.806 nan 8.380 nan 0.000 0.485 143 H N 0.463 119.535 119.070 0.004 0.000 2.690 143 H HA 0.405 4.962 4.556 0.002 0.000 0.368 143 H C -1.262 174.038 175.328 -0.048 0.000 1.150 143 H CA -0.399 55.596 56.048 -0.087 0.000 1.174 143 H CB 1.952 31.684 29.762 -0.049 0.000 1.684 143 H HN 0.366 nan 8.280 nan 0.000 0.538 144 D N 2.602 122.946 120.400 -0.093 0.000 2.476 144 D HA 0.103 4.745 4.640 0.002 0.000 0.251 144 D C -0.552 175.647 176.300 -0.169 0.000 1.291 144 D CA -0.362 53.627 54.000 -0.018 0.000 0.939 144 D CB 0.513 41.318 40.800 0.008 0.000 1.221 144 D HN 0.407 nan 8.370 nan 0.000 0.567 145 F N 1.555 121.485 119.950 -0.034 0.000 2.797 145 F HA 0.141 4.669 4.527 0.002 0.000 0.302 145 F C 1.882 177.455 175.800 -0.379 0.000 1.130 145 F CA 0.292 58.175 58.000 -0.194 0.000 1.387 145 F CB 0.391 39.232 39.000 -0.264 0.000 1.107 145 F HN 0.475 nan 8.300 nan 0.000 0.577 146 H N -0.556 118.589 119.070 0.124 0.000 3.091 146 H HA 0.247 4.804 4.556 0.002 0.000 0.249 146 H C 0.494 175.841 175.328 0.032 0.000 0.985 146 H CA 0.375 56.468 56.048 0.075 0.000 1.177 146 H CB 0.792 30.593 29.762 0.066 0.000 1.456 146 H HN 0.195 nan 8.280 nan 0.000 0.467 147 K N 0.038 120.509 120.400 0.118 0.000 2.533 147 K HA 0.432 4.754 4.320 0.002 0.000 0.284 147 K C -1.305 175.303 176.600 0.014 0.000 1.025 147 K CA -0.783 55.539 56.287 0.059 0.000 0.900 147 K CB 2.068 34.605 32.500 0.062 0.000 1.519 147 K HN -0.249 nan 8.250 nan 0.000 0.432 148 T N 2.814 117.370 114.554 0.003 0.000 2.809 148 T HA 0.389 4.741 4.350 0.002 0.000 0.296 148 T C -2.560 172.137 174.700 -0.005 0.000 1.015 148 T CA -1.243 60.848 62.100 -0.014 0.000 0.954 148 T CB 1.308 70.162 68.868 -0.023 0.000 0.950 148 T HN 0.406 nan 8.240 nan 0.000 0.450 149 P HA 0.392 nan 4.420 nan 0.000 0.272 149 P C -0.366 176.933 177.300 -0.002 0.000 1.240 149 P CA -0.616 62.487 63.100 0.004 0.000 0.791 149 P CB 0.367 32.075 31.700 0.013 0.000 0.978 150 A N 1.135 123.956 122.820 0.001 0.000 2.507 150 A HA 0.302 4.623 4.320 0.002 0.000 0.235 150 A C 1.709 179.293 177.584 -0.000 0.000 1.070 150 A CA 0.477 52.514 52.037 -0.001 0.000 0.768 150 A CB -0.660 18.341 19.000 0.002 0.000 1.011 150 A HN 0.606 nan 8.150 nan 0.000 0.502 151 A N 1.035 123.854 122.820 -0.002 0.000 1.917 151 A HA -0.240 4.081 4.320 0.002 0.000 0.219 151 A C 1.894 179.484 177.584 0.010 0.000 1.182 151 A CA 2.146 54.183 52.037 0.001 0.000 0.633 151 A CB -0.848 18.152 19.000 0.001 0.000 0.819 151 A HN 1.039 nan 8.150 nan 0.000 0.448 152 E N -0.337 119.871 120.200 0.013 0.000 2.110 152 E HA -0.257 4.094 4.350 0.002 0.000 0.193 152 E C 1.911 178.512 176.600 0.002 0.000 0.988 152 E CA 1.387 57.794 56.400 0.013 0.000 0.804 152 E CB -0.401 29.307 29.700 0.013 0.000 0.745 152 E HN 0.782 nan 8.360 nan 0.000 0.458 153 E N 0.925 121.128 120.200 0.006 0.000 2.072 153 E HA -0.134 4.217 4.350 0.002 0.000 0.190 153 E C 2.173 178.782 176.600 0.015 0.000 0.982 153 E CA 1.015 57.423 56.400 0.013 0.000 0.803 153 E CB -0.052 29.659 29.700 0.020 0.000 0.755 153 E HN 0.385 nan 8.360 nan 0.000 0.453 154 I N 0.514 121.088 120.570 0.008 0.000 2.163 154 I HA -0.276 3.896 4.170 0.002 0.000 0.243 154 I C 2.347 178.460 176.117 -0.006 0.000 1.085 154 I CA 0.788 62.088 61.300 0.000 0.000 1.347 154 I CB -0.262 37.732 38.000 -0.009 0.000 1.044 154 I HN 0.070 nan 8.210 nan 0.000 0.408 155 V N 0.434 120.345 119.914 -0.004 0.000 2.343 155 V HA -0.340 3.781 4.120 0.002 0.000 0.247 155 V C 2.504 178.554 176.094 -0.073 0.000 1.051 155 V CA 2.100 64.389 62.300 -0.018 0.000 1.036 155 V CB -0.772 31.055 31.823 0.007 0.000 0.654 155 V HN 0.510 nan 8.190 nan 0.000 0.451 156 Q N -0.198 119.564 119.800 -0.064 0.000 2.096 156 Q HA -0.238 4.103 4.340 0.002 0.000 0.204 156 Q C 2.504 178.477 176.000 -0.045 0.000 0.982 156 Q CA 1.808 57.569 55.803 -0.071 0.000 0.850 156 Q CB -0.033 28.686 28.738 -0.031 0.000 0.901 156 Q HN 0.584 nan 8.270 nan 0.000 0.422 157 R N -0.161 120.328 120.500 -0.017 0.000 2.073 157 R HA -0.111 4.230 4.340 0.002 0.000 0.234 157 R C 2.453 178.712 176.300 -0.069 0.000 1.134 157 R CA 1.356 57.435 56.100 -0.036 0.000 0.952 157 R CB -0.368 29.922 30.300 -0.017 0.000 0.850 157 R HN 0.300 nan 8.270 nan 0.000 0.433 158 L N 0.345 121.538 121.223 -0.050 0.000 2.046 158 L HA -0.185 4.156 4.340 0.002 0.000 0.208 158 L C 2.610 179.458 176.870 -0.037 0.000 1.077 158 L CA 1.478 56.296 54.840 -0.036 0.000 0.747 158 L CB -0.352 41.703 42.059 -0.008 0.000 0.896 158 L HN 0.165 nan 8.230 nan 0.000 0.432 159 R N -0.078 120.382 120.500 -0.067 0.000 2.092 159 R HA -0.185 4.157 4.340 0.002 0.000 0.231 159 R C 2.310 178.576 176.300 -0.056 0.000 1.119 159 R CA 1.252 57.302 56.100 -0.083 0.000 0.970 159 R CB -0.235 29.949 30.300 -0.195 0.000 0.864 159 R HN 0.259 nan 8.270 nan 0.000 0.440 160 K N 0.859 121.224 120.400 -0.058 0.000 2.097 160 K HA -0.108 4.214 4.320 0.002 0.000 0.206 160 K C 2.052 178.626 176.600 -0.043 0.000 1.049 160 K CA 1.315 57.575 56.287 -0.045 0.000 0.933 160 K CB 0.051 32.525 32.500 -0.044 0.000 0.717 160 K HN 0.068 nan 8.250 nan 0.000 0.442 161 M N 0.525 120.091 119.600 -0.056 0.000 2.108 161 M HA -0.228 4.253 4.480 0.002 0.000 0.261 161 M C 2.230 178.529 176.300 -0.002 0.000 1.066 161 M CA 1.739 57.016 55.300 -0.040 0.000 1.107 161 M CB -0.242 32.332 32.600 -0.043 0.000 1.356 161 M HN 0.194 nan 8.290 nan 0.000 0.406 162 Q N 0.196 119.999 119.800 0.005 0.000 2.084 162 Q HA -0.191 4.150 4.340 0.002 0.000 0.202 162 Q C 1.894 177.910 176.000 0.027 0.000 0.978 162 Q CA 1.436 57.255 55.803 0.026 0.000 0.844 162 Q CB -0.216 28.540 28.738 0.031 0.000 0.898 162 Q HN 0.602 nan 8.270 nan 0.000 0.426 163 E N 0.545 120.752 120.200 0.013 0.000 2.153 163 E HA -0.152 4.200 4.350 0.002 0.000 0.194 163 E C 1.707 178.321 176.600 0.024 0.000 0.988 163 E CA 0.738 57.148 56.400 0.017 0.000 0.811 163 E CB -0.023 29.681 29.700 0.006 0.000 0.746 163 E HN 0.337 nan 8.360 nan 0.000 0.466 164 L N -0.441 120.794 121.223 0.019 0.000 2.599 164 L HA 0.104 4.445 4.340 0.002 0.000 0.230 164 L C 1.287 178.182 176.870 0.042 0.000 1.141 164 L CA 0.398 55.252 54.840 0.024 0.000 0.877 164 L CB 0.033 42.096 42.059 0.007 0.000 1.009 164 L HN 0.300 nan 8.230 nan 0.000 0.447 165 G N -0.110 108.728 108.800 0.063 0.000 2.141 165 G HA2 -0.231 3.731 3.960 0.002 0.000 0.231 165 G HA3 -0.231 3.731 3.960 0.002 0.000 0.231 165 G C 0.393 175.381 174.900 0.147 0.000 0.984 165 G CA -0.124 45.047 45.100 0.119 0.000 0.660 165 G HN 0.469 nan 8.290 nan 0.000 0.525 166 A N 0.149 123.022 122.820 0.089 0.000 2.540 166 A HA 0.477 4.798 4.320 0.002 0.000 0.239 166 A C 1.291 178.947 177.584 0.120 0.000 1.061 166 A CA 0.960 53.052 52.037 0.092 0.000 0.758 166 A CB 0.278 19.311 19.000 0.056 0.000 0.991 166 A HN 0.291 nan 8.150 nan 0.000 0.502 167 D N 1.025 121.515 120.400 0.150 0.000 2.162 167 D HA 0.024 4.665 4.640 0.002 0.000 0.203 167 D C 0.154 176.503 176.300 0.082 0.000 0.967 167 D CA 1.521 55.593 54.000 0.120 0.000 0.840 167 D CB 0.153 41.038 40.800 0.142 0.000 0.972 167 D HN 0.565 nan 8.370 nan 0.000 0.482 168 I N 1.740 122.360 120.570 0.083 0.000 2.517 168 I HA 0.204 4.375 4.170 0.002 0.000 0.280 168 I C -2.661 173.494 176.117 0.064 0.000 1.061 168 I CA -2.022 59.320 61.300 0.070 0.000 1.091 168 I CB 2.624 40.668 38.000 0.074 0.000 1.205 168 I HN -0.377 nan 8.210 nan 0.000 0.459 169 P HA 0.138 nan 4.420 nan 0.000 0.269 169 P C -0.941 176.377 177.300 0.031 0.000 1.209 169 P CA -0.267 62.851 63.100 0.029 0.000 0.776 169 P CB 0.670 32.380 31.700 0.018 0.000 0.876 170 K N 2.975 123.384 120.400 0.014 0.000 2.513 170 K HA 0.638 4.959 4.320 0.002 0.000 0.251 170 K C -1.840 174.720 176.600 -0.067 0.000 0.939 170 K CA -0.715 55.575 56.287 0.006 0.000 0.793 170 K CB 1.425 33.957 32.500 0.054 0.000 1.241 170 K HN 0.413 nan 8.250 nan 0.000 0.431 171 I N 2.750 123.259 120.570 -0.101 0.000 2.569 171 I HA 0.580 4.752 4.170 0.002 0.000 0.290 171 I C -1.703 174.266 176.117 -0.247 0.000 1.088 171 I CA -0.508 60.684 61.300 -0.181 0.000 1.047 171 I CB 2.029 39.962 38.000 -0.112 0.000 1.237 171 I HN 0.814 nan 8.210 nan 0.000 0.421 172 A N 7.633 130.193 122.820 -0.433 0.000 2.335 172 A HA 0.768 5.090 4.320 0.002 0.000 0.304 172 A C -1.133 176.223 177.584 -0.380 0.000 1.118 172 A CA -0.464 51.310 52.037 -0.438 0.000 0.757 172 A CB 1.320 19.918 19.000 -0.669 0.000 1.188 172 A HN 0.739 nan 8.150 nan 0.000 0.460 173 V N 0.007 119.768 119.914 -0.255 0.000 3.074 173 V HA 0.903 5.024 4.120 0.002 0.000 0.314 173 V C -0.492 175.494 176.094 -0.179 0.000 1.117 173 V CA -1.067 61.113 62.300 -0.200 0.000 1.014 173 V CB 1.887 33.640 31.823 -0.116 0.000 1.057 173 V HN 0.933 nan 8.190 nan 0.000 0.438 174 M N 4.522 124.040 119.600 -0.136 0.000 2.149 174 M HA 0.664 5.145 4.480 0.002 0.000 0.342 174 M C -2.807 173.469 176.300 -0.040 0.000 1.068 174 M CA -2.417 52.828 55.300 -0.092 0.000 0.991 174 M CB 1.889 34.444 32.600 -0.075 0.000 1.596 174 M HN 0.613 nan 8.290 nan 0.000 0.439 175 P HA 0.163 nan 4.420 nan 0.000 0.281 175 P C -0.951 176.350 177.300 0.002 0.000 1.252 175 P CA 0.033 63.123 63.100 -0.017 0.000 0.778 175 P CB 0.818 32.507 31.700 -0.019 0.000 0.895 176 Q N 1.016 120.822 119.800 0.010 0.000 2.354 176 Q HA 0.060 4.402 4.340 0.002 0.000 0.203 176 Q C 0.817 176.824 176.000 0.012 0.000 0.933 176 Q CA 0.949 56.764 55.803 0.020 0.000 0.901 176 Q CB 0.233 28.986 28.738 0.026 0.000 1.007 176 Q HN 0.629 nan 8.270 nan 0.000 0.495 177 T N -3.904 110.652 114.554 0.005 0.000 2.865 177 T HA 0.342 4.693 4.350 0.002 0.000 0.294 177 T C 0.300 174.998 174.700 -0.004 0.000 1.119 177 T CA -0.931 61.170 62.100 0.002 0.000 1.007 177 T CB 1.778 70.647 68.868 0.001 0.000 1.225 177 T HN -0.180 nan 8.240 nan 0.000 0.515 178 K N 0.207 120.604 120.400 -0.004 0.000 2.097 178 K HA 0.057 4.378 4.320 0.002 0.000 0.205 178 K C 2.499 179.090 176.600 -0.015 0.000 1.050 178 K CA 1.214 57.497 56.287 -0.008 0.000 0.938 178 K CB -0.524 31.974 32.500 -0.003 0.000 0.718 178 K HN 0.675 nan 8.250 nan 0.000 0.442 179 A N 1.891 124.703 122.820 -0.014 0.000 2.024 179 A HA -0.212 4.109 4.320 0.002 0.000 0.220 179 A C 1.468 179.036 177.584 -0.027 0.000 1.164 179 A CA 1.825 53.850 52.037 -0.020 0.000 0.643 179 A CB -0.357 18.635 19.000 -0.014 0.000 0.806 179 A HN 0.176 nan 8.150 nan 0.000 0.451 180 D N -0.306 120.081 120.400 -0.023 0.000 2.178 180 D HA -0.086 4.555 4.640 0.002 0.000 0.201 180 D C 2.013 178.289 176.300 -0.040 0.000 0.980 180 D CA 1.250 55.234 54.000 -0.027 0.000 0.842 180 D CB -0.271 40.518 40.800 -0.019 0.000 0.948 180 D HN 0.256 nan 8.370 nan 0.000 0.472 181 V N 0.966 120.855 119.914 -0.041 0.000 2.343 181 V HA -0.199 3.922 4.120 0.002 0.000 0.247 181 V C 2.552 178.597 176.094 -0.083 0.000 1.051 181 V CA 1.096 63.364 62.300 -0.053 0.000 1.036 181 V CB -0.418 31.381 31.823 -0.040 0.000 0.654 181 V HN 0.207 nan 8.190 nan 0.000 0.451 182 L N -0.502 120.672 121.223 -0.081 0.000 2.156 182 L HA -0.112 4.229 4.340 0.002 0.000 0.208 182 L C 2.576 179.379 176.870 -0.110 0.000 1.095 182 L CA 1.480 56.252 54.840 -0.114 0.000 0.770 182 L CB -0.970 41.038 42.059 -0.085 0.000 0.914 182 L HN 0.317 nan 8.230 nan 0.000 0.439 183 T N 0.500 115.009 114.554 -0.074 0.000 2.746 183 T HA -0.154 4.198 4.350 0.002 0.000 0.267 183 T C 1.915 176.574 174.700 -0.067 0.000 1.039 183 T CA 0.997 63.062 62.100 -0.059 0.000 1.142 183 T CB -0.137 68.708 68.868 -0.038 0.000 0.866 183 T HN 0.172 nan 8.240 nan 0.000 0.444 184 L N 1.049 122.227 121.223 -0.075 0.000 2.046 184 L HA -0.004 4.338 4.340 0.002 0.000 0.208 184 L C 2.148 178.960 176.870 -0.097 0.000 1.077 184 L CA 1.760 56.556 54.840 -0.074 0.000 0.747 184 L CB -0.991 41.025 42.059 -0.072 0.000 0.896 184 L HN 0.335 nan 8.230 nan 0.000 0.432 185 L N -0.544 120.581 121.223 -0.163 0.000 2.093 185 L HA -0.194 4.148 4.340 0.002 0.000 0.208 185 L C 2.479 179.211 176.870 -0.229 0.000 1.085 185 L CA 1.519 56.190 54.840 -0.282 0.000 0.755 185 L CB -0.924 40.803 42.059 -0.553 0.000 0.904 185 L HN 0.244 nan 8.230 nan 0.000 0.435 186 T N 0.030 114.486 114.554 -0.164 0.000 2.746 186 T HA -0.181 4.171 4.350 0.002 0.000 0.267 186 T C 2.003 176.684 174.700 -0.032 0.000 1.039 186 T CA 1.439 63.486 62.100 -0.088 0.000 1.142 186 T CB -0.184 68.648 68.868 -0.060 0.000 0.866 186 T HN 0.456 nan 8.240 nan 0.000 0.444 187 A N 1.096 123.900 122.820 -0.026 0.000 1.930 187 A HA -0.090 4.232 4.320 0.002 0.000 0.217 187 A C 2.538 180.137 177.584 0.025 0.000 1.175 187 A CA 1.937 53.979 52.037 0.008 0.000 0.627 187 A CB -1.120 17.879 19.000 -0.001 0.000 0.815 187 A HN 0.476 nan 8.150 nan 0.000 0.443 188 T N -0.188 114.370 114.554 0.006 0.000 2.674 188 T HA -0.135 4.216 4.350 0.002 0.000 0.265 188 T C 1.904 176.644 174.700 0.068 0.000 1.039 188 T CA 1.676 63.798 62.100 0.037 0.000 1.150 188 T CB -0.542 68.347 68.868 0.035 0.000 0.864 188 T HN 0.149 nan 8.240 nan 0.000 0.427 189 V N 1.639 121.592 119.914 0.066 0.000 2.287 189 V HA -0.218 3.903 4.120 0.002 0.000 0.248 189 V C 2.530 178.663 176.094 0.066 0.000 1.053 189 V CA 1.826 64.183 62.300 0.095 0.000 1.027 189 V CB -0.664 31.222 31.823 0.104 0.000 0.646 189 V HN 0.554 nan 8.190 nan 0.000 0.447 190 E N -0.662 119.573 120.200 0.058 0.000 2.077 190 E HA -0.296 4.055 4.350 0.002 0.000 0.193 190 E C 2.106 178.767 176.600 0.101 0.000 0.989 190 E CA 1.755 58.194 56.400 0.065 0.000 0.800 190 E CB -0.259 29.494 29.700 0.088 0.000 0.746 190 E HN 0.486 nan 8.360 nan 0.000 0.452 191 M N 0.927 120.613 119.600 0.144 0.000 2.086 191 M HA -0.189 4.292 4.480 0.002 0.000 0.261 191 M C 2.201 178.576 176.300 0.125 0.000 1.067 191 M CA 1.625 57.045 55.300 0.199 0.000 1.116 191 M CB -0.088 32.594 32.600 0.137 0.000 1.348 191 M HN -0.078 nan 8.290 nan 0.000 0.407 192 Q N 0.288 120.138 119.800 0.083 0.000 2.079 192 Q HA -0.188 4.153 4.340 0.002 0.000 0.200 192 Q C 1.821 177.838 176.000 0.028 0.000 0.974 192 Q CA 2.013 57.852 55.803 0.060 0.000 0.840 192 Q CB -0.209 28.569 28.738 0.066 0.000 0.898 192 Q HN 0.717 nan 8.270 nan 0.000 0.430 193 E N -0.560 119.645 120.200 0.008 0.000 2.112 193 E HA -0.084 4.267 4.350 0.002 0.000 0.190 193 E C 2.172 178.709 176.600 -0.105 0.000 0.979 193 E CA 0.579 56.960 56.400 -0.032 0.000 0.814 193 E CB 0.166 29.853 29.700 -0.022 0.000 0.762 193 E HN 0.255 nan 8.360 nan 0.000 0.460 194 R N -0.871 119.506 120.500 -0.205 0.000 2.167 194 R HA 0.072 4.413 4.340 0.002 0.000 0.201 194 R C 1.184 177.157 176.300 -0.544 0.000 1.024 194 R CA 0.659 56.468 56.100 -0.486 0.000 1.053 194 R CB 0.343 30.084 30.300 -0.932 0.000 0.987 194 R HN 0.200 nan 8.270 nan 0.000 0.493 195 Y N -0.384 119.926 120.300 0.017 0.000 2.452 195 Y HA 0.411 4.963 4.550 0.003 0.000 0.262 195 Y C 0.667 176.577 175.900 0.016 0.000 1.089 195 Y CA -0.695 57.414 58.100 0.016 0.000 1.262 195 Y CB 0.327 38.796 38.460 0.015 0.000 1.236 195 Y HN -0.098 nan 8.280 nan 0.000 0.512 196 A N 1.498 124.407 122.820 0.148 0.000 2.450 196 A HA 0.293 4.614 4.320 0.002 0.000 0.255 196 A C 0.202 177.825 177.584 0.066 0.000 1.096 196 A CA 0.364 52.460 52.037 0.099 0.000 0.778 196 A CB -0.165 18.883 19.000 0.079 0.000 1.031 196 A HN 0.427 nan 8.150 nan 0.000 0.494 197 D N 0.861 121.297 120.400 0.059 0.000 2.535 197 D HA 0.158 4.799 4.640 0.002 0.000 0.229 197 D C 0.311 176.631 176.300 0.034 0.000 1.238 197 D CA -0.206 53.818 54.000 0.041 0.000 0.824 197 D CB -0.007 40.817 40.800 0.040 0.000 1.045 197 D HN 0.701 nan 8.370 nan 0.000 0.500 198 R N -1.608 118.915 120.500 0.039 0.000 2.747 198 R HA 0.626 4.967 4.340 0.002 0.000 0.272 198 R C -3.322 173.002 176.300 0.039 0.000 1.032 198 R CA -1.592 54.529 56.100 0.035 0.000 0.896 198 R CB -0.191 30.131 30.300 0.038 0.000 1.253 198 R HN -0.285 nan 8.270 nan 0.000 0.461 199 P HA 0.278 nan 4.420 nan 0.000 0.275 199 P C -0.596 176.732 177.300 0.047 0.000 1.228 199 P CA -0.471 62.653 63.100 0.040 0.000 0.786 199 P CB 0.559 32.281 31.700 0.036 0.000 0.927 200 I N -1.034 119.566 120.570 0.049 0.000 2.785 200 I HA 0.641 4.812 4.170 0.002 0.000 0.302 200 I C -1.017 175.133 176.117 0.054 0.000 1.069 200 I CA -1.307 60.023 61.300 0.050 0.000 1.045 200 I CB 2.204 40.234 38.000 0.049 0.000 1.236 200 I HN 0.105 nan 8.210 nan 0.000 0.429 201 I N 3.662 124.267 120.570 0.057 0.000 2.418 201 I HA 0.476 4.648 4.170 0.002 0.000 0.287 201 I C -0.318 175.828 176.117 0.048 0.000 1.008 201 I CA -0.290 61.052 61.300 0.071 0.000 1.104 201 I CB 2.212 40.277 38.000 0.109 0.000 1.264 201 I HN 0.819 nan 8.210 nan 0.000 0.438 202 T N 5.021 119.603 114.554 0.046 0.000 2.903 202 T HA 0.852 5.203 4.350 0.002 0.000 0.299 202 T C -0.715 173.993 174.700 0.013 0.000 1.093 202 T CA -0.809 61.297 62.100 0.009 0.000 1.002 202 T CB 2.279 71.149 68.868 0.004 0.000 1.127 202 T HN 0.532 nan 8.240 nan 0.000 0.488 203 M N 0.465 120.045 119.600 -0.033 0.000 2.414 203 M HA 0.554 5.036 4.480 0.002 0.000 0.287 203 M C -1.382 174.873 176.300 -0.074 0.000 1.181 203 M CA -0.713 54.569 55.300 -0.031 0.000 0.933 203 M CB 1.329 33.923 32.600 -0.008 0.000 1.732 203 M HN 0.679 nan 8.290 nan 0.000 0.486 204 S N 3.367 119.034 115.700 -0.054 0.000 2.438 204 S HA 0.698 5.170 4.470 0.002 0.000 0.293 204 S C -0.124 174.442 174.600 -0.057 0.000 1.141 204 S CA -0.597 57.563 58.200 -0.066 0.000 1.080 204 S CB 0.427 63.596 63.200 -0.051 0.000 0.978 204 S HN 0.751 nan 8.310 nan 0.000 0.479 205 M N 3.475 123.023 119.600 -0.086 0.000 2.114 205 M HA 0.360 4.842 4.480 0.002 0.000 0.293 205 M C 0.667 176.952 176.300 -0.025 0.000 1.201 205 M CA 0.098 55.360 55.300 -0.064 0.000 1.107 205 M CB 0.710 33.238 32.600 -0.121 0.000 1.405 205 M HN 1.075 nan 8.290 nan 0.000 0.486 206 S N -0.845 114.856 115.700 0.002 0.000 3.860 206 S HA -0.126 4.345 4.470 0.002 0.000 0.712 206 S C 0.131 174.740 174.600 0.016 0.000 1.287 206 S CA 0.434 58.643 58.200 0.015 0.000 1.330 206 S CB -0.457 62.751 63.200 0.012 0.000 0.442 206 S HN 0.850 nan 8.310 nan 0.000 0.798 207 K N 0.496 120.907 120.400 0.019 0.000 2.103 207 K HA -0.083 4.239 4.320 0.002 0.000 0.207 207 K C 2.302 178.911 176.600 0.016 0.000 1.048 207 K CA 1.943 58.242 56.287 0.019 0.000 0.930 207 K CB -0.762 31.749 32.500 0.019 0.000 0.716 207 K HN 0.698 nan 8.250 nan 0.000 0.444 208 T N 0.264 114.825 114.554 0.012 0.000 2.803 208 T HA -0.116 4.236 4.350 0.002 0.000 0.269 208 T C 1.759 176.462 174.700 0.004 0.000 1.052 208 T CA 1.530 63.635 62.100 0.008 0.000 1.136 208 T CB -0.223 68.648 68.868 0.005 0.000 0.864 208 T HN 0.487 nan 8.240 nan 0.000 0.467 209 G N 0.237 109.037 108.800 0.001 0.000 3.141 209 G HA2 0.151 4.113 3.960 0.002 0.000 0.218 209 G HA3 0.151 4.113 3.960 0.002 0.000 0.218 209 G C 1.429 176.335 174.900 0.011 0.000 1.170 209 G CA -0.114 44.984 45.100 -0.004 0.000 0.769 209 G HN 0.374 nan 8.290 nan 0.000 0.546 210 V N 1.018 120.944 119.914 0.020 0.000 2.453 210 V HA -0.214 3.908 4.120 0.002 0.000 0.252 210 V C 2.454 178.575 176.094 0.045 0.000 1.068 210 V CA 1.975 64.294 62.300 0.033 0.000 1.070 210 V CB -0.262 31.581 31.823 0.033 0.000 0.664 210 V HN 0.525 nan 8.190 nan 0.000 0.461 211 I N 0.586 121.184 120.570 0.047 0.000 2.236 211 I HA -0.286 3.885 4.170 0.002 0.000 0.249 211 I C 2.536 178.709 176.117 0.093 0.000 1.102 211 I CA 2.236 63.579 61.300 0.073 0.000 1.365 211 I CB -0.175 37.869 38.000 0.074 0.000 1.051 211 I HN 0.641 nan 8.210 nan 0.000 0.420 212 S N 0.421 116.158 115.700 0.061 0.000 2.453 212 S HA -0.106 4.365 4.470 0.002 0.000 0.231 212 S C 1.911 176.560 174.600 0.082 0.000 1.005 212 S CA 0.441 58.681 58.200 0.067 0.000 0.949 212 S CB -0.428 62.782 63.200 0.016 0.000 0.774 212 S HN 0.535 nan 8.310 nan 0.000 0.510 213 R N 0.256 120.800 120.500 0.073 0.000 2.276 213 R HA 0.354 4.695 4.340 0.002 0.000 0.196 213 R C 1.502 177.848 176.300 0.077 0.000 0.961 213 R CA 0.467 56.615 56.100 0.081 0.000 1.024 213 R CB -0.187 30.160 30.300 0.079 0.000 0.940 213 R HN 0.439 nan 8.270 nan 0.000 0.480 214 L N -1.000 120.271 121.223 0.080 0.000 2.500 214 L HA 0.286 4.627 4.340 0.002 0.000 0.219 214 L C 1.454 178.369 176.870 0.074 0.000 1.057 214 L CA 0.108 54.990 54.840 0.069 0.000 0.854 214 L CB 0.224 42.322 42.059 0.064 0.000 1.078 214 L HN -0.025 nan 8.230 nan 0.000 0.480 215 A N 0.285 123.174 122.820 0.116 0.000 2.833 215 A HA 0.419 4.740 4.320 0.002 0.000 0.293 215 A C 1.716 179.373 177.584 0.121 0.000 1.338 215 A CA 0.362 52.466 52.037 0.111 0.000 0.959 215 A CB -0.658 18.475 19.000 0.222 0.000 1.094 215 A HN 0.310 nan 8.150 nan 0.000 0.569 216 G N -0.041 108.816 108.800 0.096 0.000 2.422 216 G HA2 -0.237 3.725 3.960 0.002 0.000 0.218 216 G HA3 -0.237 3.725 3.960 0.002 0.000 0.218 216 G C 1.273 176.202 174.900 0.049 0.000 1.146 216 G CA 1.062 46.217 45.100 0.092 0.000 0.769 216 G HN 0.645 nan 8.290 nan 0.000 0.547 217 E N -0.449 119.760 120.200 0.015 0.000 2.110 217 E HA -0.090 4.262 4.350 0.002 0.000 0.193 217 E C 2.452 179.015 176.600 -0.060 0.000 0.988 217 E CA 1.127 57.527 56.400 -0.001 0.000 0.804 217 E CB -0.113 29.603 29.700 0.027 0.000 0.745 217 E HN 0.244 nan 8.360 nan 0.000 0.458 218 V N -0.601 119.212 119.914 -0.167 0.000 2.599 218 V HA -0.084 4.037 4.120 0.002 0.000 0.245 218 V C 1.275 177.160 176.094 -0.348 0.000 1.046 218 V CA 1.192 63.292 62.300 -0.333 0.000 1.065 218 V CB -0.206 31.265 31.823 -0.586 0.000 0.703 218 V HN 0.262 nan 8.190 nan 0.000 0.464 219 F N 0.803 120.764 119.950 0.018 0.000 2.698 219 F HA 0.514 5.042 4.527 0.002 0.000 0.295 219 F C 1.888 177.699 175.800 0.018 0.000 1.124 219 F CA 0.708 58.717 58.000 0.016 0.000 1.426 219 F CB 0.317 39.326 39.000 0.015 0.000 1.120 219 F HN 0.312 nan 8.300 nan 0.000 0.583 220 G N -0.776 108.117 108.800 0.155 0.000 2.260 220 G HA2 -0.202 3.759 3.960 0.002 0.000 0.179 220 G HA3 -0.202 3.759 3.960 0.002 0.000 0.179 220 G C 0.318 175.270 174.900 0.087 0.000 1.002 220 G CA -0.002 45.160 45.100 0.103 0.000 0.677 220 G HN 0.278 nan 8.290 nan 0.000 0.486 221 S N 0.697 116.455 115.700 0.098 0.000 2.505 221 S HA 0.618 5.090 4.470 0.002 0.000 0.276 221 S C 1.519 176.154 174.600 0.058 0.000 1.274 221 S CA 0.898 59.145 58.200 0.077 0.000 1.053 221 S CB 1.189 64.440 63.200 0.085 0.000 0.919 221 S HN 1.450 nan 8.310 nan 0.000 0.490 222 A N 3.941 126.789 122.820 0.048 0.000 2.178 222 A HA 0.647 4.968 4.320 0.002 0.000 0.211 222 A C 0.819 178.412 177.584 0.015 0.000 1.157 222 A CA 0.576 52.631 52.037 0.030 0.000 0.780 222 A CB -0.198 18.820 19.000 0.029 0.000 0.828 222 A HN 1.194 nan 8.150 nan 0.000 0.476 223 A N -1.983 120.849 122.820 0.020 0.000 2.587 223 A HA 0.718 5.039 4.320 0.002 0.000 0.293 223 A C -0.497 177.092 177.584 0.008 0.000 1.087 223 A CA 0.086 52.113 52.037 -0.017 0.000 0.692 223 A CB 1.048 20.017 19.000 -0.053 0.000 1.291 223 A HN 0.440 nan 8.150 nan 0.000 0.407 224 T N -0.027 114.499 114.554 -0.047 0.000 2.923 224 T HA 0.639 4.991 4.350 0.002 0.000 0.311 224 T C -1.793 172.877 174.700 -0.052 0.000 1.183 224 T CA -0.262 61.861 62.100 0.037 0.000 1.020 224 T CB 0.412 69.313 68.868 0.055 0.000 1.165 224 T HN 0.454 nan 8.240 nan 0.000 0.482 225 F N 2.141 122.111 119.950 0.034 0.000 2.404 225 F HA 0.702 5.231 4.527 0.002 0.000 0.339 225 F C 1.132 176.944 175.800 0.020 0.000 1.105 225 F CA -0.034 57.984 58.000 0.030 0.000 1.087 225 F CB 1.869 40.891 39.000 0.037 0.000 1.143 225 F HN 0.733 nan 8.300 nan 0.000 0.491 226 G N 0.575 109.464 108.800 0.149 0.000 2.600 226 G HA2 0.728 4.689 3.960 0.002 0.000 0.303 226 G HA3 0.728 4.689 3.960 0.002 0.000 0.303 226 G C -1.796 173.142 174.900 0.062 0.000 1.253 226 G CA -0.996 44.154 45.100 0.084 0.000 0.974 226 G HN 0.835 nan 8.290 nan 0.000 0.483 227 A N -0.269 122.564 122.820 0.022 0.000 2.317 227 A HA 0.678 5.000 4.320 0.002 0.000 0.327 227 A C 0.648 178.182 177.584 -0.083 0.000 1.178 227 A CA -0.516 51.514 52.037 -0.011 0.000 0.817 227 A CB 1.615 20.622 19.000 0.012 0.000 1.189 227 A HN 0.676 nan 8.150 nan 0.000 0.489 228 V N 2.561 122.369 119.914 -0.176 0.000 2.365 228 V HA -0.025 4.096 4.120 0.002 0.000 0.232 228 V C 2.059 178.076 176.094 -0.130 0.000 1.065 228 V CA 1.818 63.950 62.300 -0.280 0.000 1.054 228 V CB -0.599 30.758 31.823 -0.778 0.000 0.685 228 V HN 0.955 nan 8.190 nan 0.000 0.480 229 K N 0.236 120.595 120.400 -0.068 0.000 2.329 229 K HA 0.191 4.513 4.320 0.002 0.000 0.198 229 K C 0.353 176.962 176.600 0.016 0.000 1.085 229 K CA 0.250 56.536 56.287 -0.001 0.000 0.961 229 K CB 0.406 32.932 32.500 0.044 0.000 0.971 229 K HN 0.508 nan 8.250 nan 0.000 0.502 230 K N 0.129 120.546 120.400 0.028 0.000 2.498 230 K HA 0.598 4.920 4.320 0.002 0.000 0.254 230 K C -1.245 175.371 176.600 0.027 0.000 0.933 230 K CA -0.908 55.396 56.287 0.028 0.000 0.806 230 K CB 2.203 34.723 32.500 0.033 0.000 1.301 230 K HN -0.111 nan 8.250 nan 0.000 0.432 231 A N 1.094 123.929 122.820 0.026 0.000 2.386 231 A HA 0.243 4.564 4.320 0.002 0.000 0.248 231 A C 0.786 178.386 177.584 0.027 0.000 1.082 231 A CA -0.054 52.003 52.037 0.033 0.000 0.789 231 A CB 0.227 19.249 19.000 0.037 0.000 1.025 231 A HN 0.911 nan 8.150 nan 0.000 0.490 232 S N -0.009 115.706 115.700 0.026 0.000 2.540 232 S HA 0.558 5.030 4.470 0.002 0.000 0.218 232 S C 0.357 174.967 174.600 0.017 0.000 0.977 232 S CA 0.406 58.607 58.200 0.002 0.000 0.918 232 S CB -0.267 62.920 63.200 -0.021 0.000 0.806 232 S HN 2.012 nan 8.310 nan 0.000 0.496 233 A N 1.030 123.875 122.820 0.041 0.000 2.599 233 A HA 0.717 5.039 4.320 0.002 0.000 0.294 233 A C -3.388 174.249 177.584 0.088 0.000 1.055 233 A CA -1.464 50.632 52.037 0.099 0.000 0.683 233 A CB 0.197 19.238 19.000 0.068 0.000 1.278 233 A HN 0.137 nan 8.150 nan 0.000 0.412 234 P HA 0.411 nan 4.420 nan 0.000 0.268 234 P C 1.065 178.395 177.300 0.050 0.000 1.205 234 P CA 1.956 65.103 63.100 0.079 0.000 0.771 234 P CB 0.856 32.613 31.700 0.096 0.000 0.858 235 G N 1.157 109.982 108.800 0.041 0.000 2.217 235 G HA2 -0.240 3.721 3.960 0.002 0.000 0.246 235 G HA3 -0.240 3.721 3.960 0.002 0.000 0.246 235 G C 0.114 175.039 174.900 0.043 0.000 0.990 235 G CA -0.373 44.748 45.100 0.035 0.000 0.627 235 G HN 0.575 nan 8.290 nan 0.000 0.522 236 Q N 0.686 120.517 119.800 0.052 0.000 2.337 236 Q HA 0.530 4.872 4.340 0.002 0.000 0.270 236 Q C 1.014 177.043 176.000 0.049 0.000 1.002 236 Q CA 0.572 56.413 55.803 0.065 0.000 0.888 236 Q CB 0.997 29.784 28.738 0.080 0.000 1.222 236 Q HN 0.811 nan 8.270 nan 0.000 0.400 237 I N -1.648 118.951 120.570 0.047 0.000 2.947 237 I HA 0.509 4.680 4.170 0.002 0.000 0.314 237 I C 0.125 176.257 176.117 0.025 0.000 1.028 237 I CA -1.146 60.174 61.300 0.033 0.000 1.077 237 I CB 1.713 39.731 38.000 0.031 0.000 1.274 237 I HN 0.552 nan 8.210 nan 0.000 0.485 238 S N 2.567 118.276 115.700 0.014 0.000 2.558 238 S HA 0.057 4.528 4.470 0.002 0.000 0.288 238 S C 1.315 175.917 174.600 0.003 0.000 1.318 238 S CA -0.247 57.953 58.200 0.000 0.000 1.056 238 S CB 1.229 64.427 63.200 -0.003 0.000 0.853 238 S HN 0.941 nan 8.310 nan 0.000 0.505 239 V N 1.415 121.324 119.914 -0.009 0.000 2.380 239 V HA -0.139 3.982 4.120 0.002 0.000 0.251 239 V C 2.679 178.780 176.094 0.012 0.000 1.063 239 V CA 1.972 64.275 62.300 0.006 0.000 1.055 239 V CB -2.154 29.674 31.823 0.008 0.000 0.657 239 V HN 1.055 nan 8.190 nan 0.000 0.455 240 A N 0.645 123.468 122.820 0.005 0.000 1.877 240 A HA -0.225 4.096 4.320 0.002 0.000 0.216 240 A C 1.972 179.561 177.584 0.008 0.000 1.186 240 A CA 2.082 54.123 52.037 0.005 0.000 0.620 240 A CB -0.866 18.135 19.000 0.001 0.000 0.822 240 A HN 0.579 nan 8.150 nan 0.000 0.443 241 D N -0.545 119.860 120.400 0.009 0.000 2.144 241 D HA -0.103 4.539 4.640 0.002 0.000 0.200 241 D C 1.834 178.143 176.300 0.016 0.000 0.978 241 D CA 1.090 55.097 54.000 0.012 0.000 0.833 241 D CB -0.385 40.423 40.800 0.013 0.000 0.961 241 D HN 0.332 nan 8.370 nan 0.000 0.470 242 L N 1.038 122.272 121.223 0.018 0.000 2.017 242 L HA -0.130 4.212 4.340 0.002 0.000 0.208 242 L C 2.259 179.139 176.870 0.016 0.000 1.073 242 L CA 1.633 56.486 54.840 0.022 0.000 0.745 242 L CB -0.464 41.611 42.059 0.028 0.000 0.894 242 L HN -0.182 nan 8.230 nan 0.000 0.432 243 R N -0.757 119.750 120.500 0.011 0.000 2.081 243 R HA -0.132 4.210 4.340 0.002 0.000 0.235 243 R C 2.134 178.437 176.300 0.005 0.000 1.131 243 R CA 2.276 58.378 56.100 0.002 0.000 0.960 243 R CB -1.137 29.163 30.300 -0.001 0.000 0.856 243 R HN 0.429 nan 8.270 nan 0.000 0.436 244 T N -0.096 114.464 114.554 0.009 0.000 2.684 244 T HA -0.126 4.226 4.350 0.002 0.000 0.267 244 T C 1.754 176.464 174.700 0.017 0.000 1.036 244 T CA 1.776 63.883 62.100 0.012 0.000 1.148 244 T CB -0.293 68.581 68.868 0.011 0.000 0.863 244 T HN 0.054 nan 8.240 nan 0.000 0.436 245 V N 1.371 121.297 119.914 0.019 0.000 2.358 245 V HA -0.068 4.054 4.120 0.002 0.000 0.246 245 V C 2.502 178.613 176.094 0.028 0.000 1.047 245 V CA 1.302 63.617 62.300 0.024 0.000 1.035 245 V CB -0.707 31.132 31.823 0.026 0.000 0.658 245 V HN 0.431 nan 8.190 nan 0.000 0.452 246 L N -0.185 121.053 121.223 0.025 0.000 2.042 246 L HA -0.191 4.150 4.340 0.002 0.000 0.210 246 L C 2.650 179.549 176.870 0.048 0.000 1.076 246 L CA 1.987 56.842 54.840 0.026 0.000 0.749 246 L CB -1.081 40.978 42.059 0.000 0.000 0.893 246 L HN 0.361 nan 8.230 nan 0.000 0.432 247 T N 0.213 114.790 114.554 0.037 0.000 2.708 247 T HA -0.159 4.192 4.350 0.002 0.000 0.266 247 T C 1.931 176.679 174.700 0.081 0.000 1.037 247 T CA 1.373 63.513 62.100 0.066 0.000 1.146 247 T CB -0.212 68.678 68.868 0.036 0.000 0.865 247 T HN 0.187 nan 8.240 nan 0.000 0.435 248 I N 0.600 121.198 120.570 0.047 0.000 2.208 248 I HA -0.150 4.021 4.170 0.002 0.000 0.245 248 I C 2.226 178.362 176.117 0.031 0.000 1.097 248 I CA 1.250 62.569 61.300 0.032 0.000 1.363 248 I CB -0.316 37.697 38.000 0.021 0.000 1.051 248 I HN 0.204 nan 8.210 nan 0.000 0.413 249 L N -0.480 120.767 121.223 0.040 0.000 2.109 249 L HA -0.219 4.122 4.340 0.002 0.000 0.207 249 L C 2.586 179.484 176.870 0.047 0.000 1.086 249 L CA 1.107 55.965 54.840 0.029 0.000 0.760 249 L CB -0.659 41.415 42.059 0.024 0.000 0.910 249 L HN 0.304 nan 8.230 nan 0.000 0.437 250 H N 0.104 119.162 119.070 -0.021 0.000 2.521 250 H HA -0.088 4.470 4.556 0.002 0.000 0.286 250 H C 1.550 176.865 175.328 -0.021 0.000 1.034 250 H CA 1.247 57.281 56.048 -0.022 0.000 1.278 250 H CB 0.281 30.033 29.762 -0.017 0.000 1.386 250 H HN 0.353 nan 8.280 nan 0.000 0.567 251 Q N -0.473 119.294 119.800 -0.054 0.000 2.159 251 Q HA 0.370 4.711 4.340 0.002 0.000 0.217 251 Q C 0.137 176.097 176.000 -0.066 0.000 0.818 251 Q CA -0.017 55.728 55.803 -0.096 0.000 1.008 251 Q CB 1.388 30.112 28.738 -0.023 0.000 1.148 251 Q HN 0.386 nan 8.270 nan 0.000 0.491 252 A N 0.000 122.786 122.820 -0.056 0.000 2.254 252 A HA 0.000 4.321 4.320 0.002 0.000 0.244 252 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 252 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486