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_B 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 0.000 176.607 176.600 0.011 0.000 0.988 2 K CA 0.000 56.292 56.287 0.009 0.000 0.838 2 K CB 0.000 32.505 32.500 0.009 0.000 1.064 3 T N -1.801 112.757 114.554 0.008 0.000 2.888 3 T HA 0.722 5.071 4.350 -0.002 0.000 0.288 3 T C -1.008 173.697 174.700 0.009 0.000 1.063 3 T CA -0.737 61.368 62.100 0.010 0.000 1.010 3 T CB 1.683 70.555 68.868 0.007 0.000 1.214 3 T HN 0.156 nan 8.240 nan 0.000 0.533 4 V N 1.517 121.439 119.914 0.013 0.000 2.447 4 V HA 0.475 4.594 4.120 -0.002 0.000 0.292 4 V C -0.219 175.884 176.094 0.015 0.000 1.021 4 V CA -0.693 61.616 62.300 0.015 0.000 0.850 4 V CB 1.636 33.477 31.823 0.029 0.000 1.005 4 V HN 1.143 nan 8.190 nan 0.000 0.426 5 T N 4.992 119.552 114.554 0.010 0.000 2.744 5 T HA 0.561 4.910 4.350 -0.002 0.000 0.291 5 T C -0.207 174.503 174.700 0.017 0.000 0.957 5 T CA -0.355 61.751 62.100 0.010 0.000 1.002 5 T CB 1.231 70.101 68.868 0.003 0.000 0.919 5 T HN 0.642 nan 8.240 nan 0.000 0.468 6 V N 2.727 122.654 119.914 0.021 0.000 2.487 6 V HA 0.743 4.862 4.120 -0.002 0.000 0.298 6 V C 0.465 176.573 176.094 0.024 0.000 1.028 6 V CA -1.208 61.111 62.300 0.030 0.000 0.860 6 V CB 1.372 33.222 31.823 0.045 0.000 0.991 6 V HN 0.804 nan 8.190 nan 0.000 0.427 7 R N 2.572 123.086 120.500 0.023 0.000 3.853 7 R HA -0.255 4.084 4.340 -0.002 0.000 0.440 7 R C 0.677 176.981 176.300 0.007 0.000 0.241 7 R CA 1.827 57.937 56.100 0.015 0.000 1.395 7 R CB -1.444 28.867 30.300 0.018 0.000 0.984 7 R HN 1.040 nan 8.270 nan 0.000 0.570 8 D N 0.848 121.249 120.400 0.001 0.000 2.388 8 D HA 0.232 4.871 4.640 -0.002 0.000 0.221 8 D C -0.402 175.894 176.300 -0.007 0.000 1.133 8 D CA -0.078 53.919 54.000 -0.005 0.000 0.831 8 D CB 0.091 40.885 40.800 -0.010 0.000 0.962 8 D HN 0.150 nan 8.370 nan 0.000 0.502 9 L N 1.107 122.328 121.223 -0.002 0.000 2.275 9 L HA 0.379 4.718 4.340 -0.002 0.000 0.288 9 L C -0.827 176.042 176.870 -0.001 0.000 1.046 9 L CA -0.571 54.266 54.840 -0.005 0.000 0.805 9 L CB 1.587 43.645 42.059 -0.001 0.000 1.193 9 L HN -0.232 nan 8.230 nan 0.000 0.426 10 V N 6.531 126.442 119.914 -0.005 0.000 2.320 10 V HA 0.271 4.390 4.120 -0.002 0.000 0.265 10 V C 0.051 176.145 176.094 0.000 0.000 1.048 10 V CA -0.672 61.628 62.300 -0.001 0.000 0.865 10 V CB 1.053 32.875 31.823 -0.002 0.000 1.043 10 V HN 0.505 nan 8.190 nan 0.000 0.474 11 V N 4.703 124.621 119.914 0.007 0.000 2.488 11 V HA 0.648 4.767 4.120 -0.002 0.000 0.277 11 V C 1.291 177.393 176.094 0.013 0.000 1.046 11 V CA 1.039 63.345 62.300 0.009 0.000 0.986 11 V CB 0.589 32.423 31.823 0.018 0.000 0.989 11 V HN 1.140 nan 8.190 nan 0.000 0.475 12 G N 4.012 112.819 108.800 0.013 0.000 2.184 12 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.206 12 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.206 12 G C -0.073 174.835 174.900 0.013 0.000 0.995 12 G CA -0.096 45.014 45.100 0.016 0.000 0.651 12 G HN 0.620 nan 8.290 nan 0.000 0.511 13 E N -0.393 119.812 120.200 0.009 0.000 2.277 13 E HA 0.553 4.902 4.350 -0.002 0.000 0.266 13 E C 0.877 177.484 176.600 0.010 0.000 0.901 13 E CA -0.243 56.163 56.400 0.011 0.000 0.782 13 E CB 2.016 31.721 29.700 0.008 0.000 1.228 13 E HN 1.291 nan 8.360 nan 0.000 0.424 14 G N 1.522 110.341 108.800 0.031 0.000 2.564 14 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.273 14 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.273 14 G C 0.000 174.915 174.900 0.025 0.000 1.242 14 G CA -0.303 44.827 45.100 0.049 0.000 0.951 14 G HN 0.796 nan 8.290 nan 0.000 0.564 15 A N 1.376 124.141 122.820 -0.092 0.000 2.386 15 A HA 0.685 5.004 4.320 -0.002 0.000 0.248 15 A C -1.567 175.986 177.584 -0.052 0.000 1.082 15 A CA -0.120 51.861 52.037 -0.093 0.000 0.789 15 A CB -0.028 18.804 19.000 -0.280 0.000 1.025 15 A HN 0.671 nan 8.150 nan 0.000 0.490 16 P HA 0.103 nan 4.420 nan 0.000 0.267 16 P C -0.655 176.627 177.300 -0.030 0.000 1.200 16 P CA 0.067 63.162 63.100 -0.008 0.000 0.772 16 P CB 0.348 32.057 31.700 0.015 0.000 0.855 17 K N 2.813 123.195 120.400 -0.031 0.000 2.205 17 K HA 0.367 4.686 4.320 -0.002 0.000 0.279 17 K C 0.326 176.892 176.600 -0.056 0.000 1.027 17 K CA -0.443 55.819 56.287 -0.041 0.000 0.932 17 K CB 0.639 33.118 32.500 -0.035 0.000 1.032 17 K HN 0.449 nan 8.250 nan 0.000 0.466 18 I N 4.441 124.988 120.570 -0.037 0.000 2.371 18 I HA 0.218 4.387 4.170 -0.002 0.000 0.290 18 I C 0.360 176.439 176.117 -0.064 0.000 1.028 18 I CA -0.337 60.940 61.300 -0.040 0.000 1.345 18 I CB 0.400 38.414 38.000 0.023 0.000 1.407 18 I HN 0.264 nan 8.210 nan 0.000 0.501 19 I N 7.030 127.438 120.570 -0.269 0.000 2.441 19 I HA 0.482 4.651 4.170 -0.002 0.000 0.295 19 I C -0.262 175.667 176.117 -0.313 0.000 0.994 19 I CA -0.962 60.085 61.300 -0.422 0.000 1.144 19 I CB 1.933 39.282 38.000 -1.084 0.000 1.314 19 I HN 0.290 nan 8.210 nan 0.000 0.445 20 V N 1.298 121.083 119.914 -0.215 0.000 2.864 20 V HA 0.640 4.759 4.120 -0.002 0.000 0.314 20 V C -0.230 175.896 176.094 0.054 0.000 1.073 20 V CA -0.498 61.737 62.300 -0.109 0.000 0.956 20 V CB 1.762 33.358 31.823 -0.378 0.000 1.023 20 V HN 0.706 nan 8.190 nan 0.000 0.435 21 S N 3.770 119.589 115.700 0.198 0.000 2.437 21 S HA 0.652 5.121 4.470 -0.002 0.000 0.305 21 S C -0.484 174.230 174.600 0.190 0.000 1.109 21 S CA -0.427 57.889 58.200 0.194 0.000 1.099 21 S CB 1.229 64.516 63.200 0.145 0.000 1.004 21 S HN 0.911 nan 8.310 nan 0.000 0.475 22 L N 4.450 125.711 121.223 0.064 0.000 2.292 22 L HA 0.595 4.934 4.340 -0.002 0.000 0.284 22 L C -1.028 175.825 176.870 -0.028 0.000 1.065 22 L CA -0.353 54.386 54.840 -0.169 0.000 0.806 22 L CB 0.540 42.401 42.059 -0.329 0.000 1.175 22 L HN 0.662 nan 8.230 nan 0.000 0.431 23 M N 5.391 124.926 119.600 -0.108 0.000 2.106 23 M HA 0.523 5.002 4.480 -0.002 0.000 0.288 23 M C -0.330 175.977 176.300 0.011 0.000 0.941 23 M CA -0.300 54.907 55.300 -0.156 0.000 0.934 23 M CB 1.905 34.192 32.600 -0.522 0.000 1.551 23 M HN 0.661 nan 8.290 nan 0.000 0.437 24 G N 1.741 110.654 108.800 0.188 0.000 2.701 24 G HA2 0.503 4.462 3.960 -0.002 0.000 0.300 24 G HA3 0.503 4.462 3.960 -0.002 0.000 0.300 24 G C -0.341 174.745 174.900 0.310 0.000 1.410 24 G CA -0.550 44.675 45.100 0.209 0.000 1.014 24 G HN 0.632 nan 8.290 nan 0.000 0.509 25 K N -0.255 120.246 120.400 0.167 0.000 2.098 25 K HA 0.157 4.476 4.320 -0.002 0.000 0.203 25 K C 1.671 178.201 176.600 -0.117 0.000 1.051 25 K CA 1.484 57.801 56.287 0.050 0.000 0.957 25 K CB 0.154 32.654 32.500 0.001 0.000 0.738 25 K HN 0.699 nan 8.250 nan 0.000 0.447 26 T N -2.634 111.917 114.554 -0.005 0.000 2.910 26 T HA 0.256 4.606 4.350 -0.002 0.000 0.287 26 T C 0.956 175.781 174.700 0.208 0.000 1.050 26 T CA -0.832 61.247 62.100 -0.035 0.000 1.011 26 T CB 1.026 69.872 68.868 -0.036 0.000 1.195 26 T HN -0.085 nan 8.240 nan 0.000 0.540 27 I N 1.170 121.885 120.570 0.241 0.000 2.208 27 I HA -0.117 4.052 4.170 -0.002 0.000 0.245 27 I C 2.298 178.474 176.117 0.098 0.000 1.097 27 I CA 2.089 63.520 61.300 0.219 0.000 1.363 27 I CB -0.984 37.114 38.000 0.165 0.000 1.051 27 I HN 0.897 nan 8.210 nan 0.000 0.413 28 T N 0.239 114.834 114.554 0.067 0.000 2.684 28 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 28 T C 1.612 176.329 174.700 0.028 0.000 1.036 28 T CA 1.839 63.960 62.100 0.035 0.000 1.148 28 T CB -0.499 68.384 68.868 0.026 0.000 0.863 28 T HN 0.371 nan 8.240 nan 0.000 0.436 29 D N 0.588 121.014 120.400 0.044 0.000 2.104 29 D HA -0.081 4.558 4.640 -0.002 0.000 0.194 29 D C 2.211 178.520 176.300 0.015 0.000 0.994 29 D CA 0.678 54.702 54.000 0.039 0.000 0.830 29 D CB -0.548 40.293 40.800 0.069 0.000 0.959 29 D HN 0.140 nan 8.370 nan 0.000 0.452 30 V N 0.627 120.564 119.914 0.039 0.000 2.287 30 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 30 V C 2.257 178.278 176.094 -0.123 0.000 1.053 30 V CA 1.702 63.965 62.300 -0.061 0.000 1.027 30 V CB -0.348 31.424 31.823 -0.084 0.000 0.646 30 V HN 0.216 nan 8.190 nan 0.000 0.447 31 K N 0.711 121.068 120.400 -0.072 0.000 2.026 31 K HA -0.170 4.149 4.320 -0.002 0.000 0.208 31 K C 2.438 179.006 176.600 -0.054 0.000 1.048 31 K CA 1.840 58.086 56.287 -0.069 0.000 0.929 31 K CB -0.399 32.079 32.500 -0.036 0.000 0.713 31 K HN 0.649 nan 8.250 nan 0.000 0.439 32 S N 1.212 116.893 115.700 -0.032 0.000 2.368 32 S HA -0.121 4.348 4.470 -0.002 0.000 0.224 32 S C 1.846 176.433 174.600 -0.021 0.000 1.029 32 S CA 0.829 59.021 58.200 -0.013 0.000 0.988 32 S CB -0.163 63.040 63.200 0.005 0.000 0.838 32 S HN 0.170 nan 8.310 nan 0.000 0.462 33 E N 2.082 122.239 120.200 -0.071 0.000 2.077 33 E HA -0.001 4.348 4.350 -0.002 0.000 0.193 33 E C 2.481 178.940 176.600 -0.235 0.000 0.989 33 E CA 1.194 57.505 56.400 -0.149 0.000 0.800 33 E CB -0.764 28.769 29.700 -0.278 0.000 0.746 33 E HN 0.678 nan 8.360 nan 0.000 0.452 34 A N 1.368 124.054 122.820 -0.224 0.000 1.902 34 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 34 A C 2.403 179.993 177.584 0.010 0.000 1.181 34 A CA 1.132 53.075 52.037 -0.158 0.000 0.623 34 A CB -0.755 18.153 19.000 -0.153 0.000 0.818 34 A HN 0.170 nan 8.150 nan 0.000 0.443 35 L N -0.809 120.422 121.223 0.012 0.000 2.046 35 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 35 L C 3.075 180.008 176.870 0.106 0.000 1.077 35 L CA 1.143 56.014 54.840 0.052 0.000 0.747 35 L CB -0.535 41.541 42.059 0.029 0.000 0.896 35 L HN 0.438 nan 8.230 nan 0.000 0.432 36 A N -1.056 121.846 122.820 0.135 0.000 1.969 36 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 36 A C 1.983 179.736 177.584 0.283 0.000 1.169 36 A CA 1.261 53.410 52.037 0.187 0.000 0.635 36 A CB -0.690 18.429 19.000 0.199 0.000 0.810 36 A HN 0.370 nan 8.150 nan 0.000 0.445 37 Y N 0.123 120.459 120.300 0.060 0.000 2.509 37 Y HA -0.018 4.530 4.550 -0.002 0.000 0.293 37 Y C 2.375 178.419 175.900 0.239 0.000 1.133 37 Y CA 0.511 58.685 58.100 0.123 0.000 1.283 37 Y CB -0.323 38.167 38.460 0.051 0.000 1.001 37 Y HN 0.291 nan 8.280 nan 0.000 0.555 38 R N 0.117 120.790 120.500 0.289 0.000 2.193 38 R HA -0.138 4.201 4.340 -0.002 0.000 0.229 38 R C 1.378 177.743 176.300 0.109 0.000 1.110 38 R CA 1.197 57.404 56.100 0.177 0.000 0.988 38 R CB -0.083 30.278 30.300 0.102 0.000 0.871 38 R HN 0.357 nan 8.270 nan 0.000 0.458 39 E N 0.299 120.564 120.200 0.109 0.000 2.371 39 E HA 0.056 4.405 4.350 -0.002 0.000 0.194 39 E C 0.522 177.152 176.600 0.050 0.000 1.012 39 E CA 0.265 56.700 56.400 0.058 0.000 0.860 39 E CB 0.114 29.843 29.700 0.049 0.000 0.811 39 E HN 0.215 nan 8.360 nan 0.000 0.502 40 A N 1.605 124.489 122.820 0.107 0.000 2.302 40 A HA 0.182 4.501 4.320 -0.002 0.000 0.285 40 A C -0.209 177.426 177.584 0.086 0.000 1.105 40 A CA -0.460 51.648 52.037 0.117 0.000 0.816 40 A CB 0.505 19.587 19.000 0.137 0.000 1.067 40 A HN -0.136 nan 8.150 nan 0.000 0.489 41 D N 1.602 122.033 120.400 0.052 0.000 2.524 41 D HA 0.460 5.099 4.640 -0.002 0.000 0.222 41 D C -0.806 175.510 176.300 0.028 0.000 1.142 41 D CA -0.023 53.953 54.000 -0.040 0.000 0.973 41 D CB -0.604 40.176 40.800 -0.032 0.000 1.025 41 D HN 0.315 nan 8.370 nan 0.000 0.519 42 F N -0.387 119.536 119.950 -0.044 0.000 2.611 42 F HA 0.575 5.101 4.527 -0.002 0.000 0.324 42 F C 0.577 176.353 175.800 -0.039 0.000 1.061 42 F CA -0.914 57.056 58.000 -0.049 0.000 0.954 42 F CB 1.217 40.189 39.000 -0.047 0.000 1.301 42 F HN -0.196 nan 8.300 nan 0.000 0.482 43 D N 0.873 121.350 120.400 0.129 0.000 2.394 43 D HA 0.256 4.895 4.640 -0.002 0.000 0.226 43 D C 0.315 176.701 176.300 0.143 0.000 0.990 43 D CA 1.145 55.162 54.000 0.028 0.000 0.902 43 D CB 1.094 41.894 40.800 -0.001 0.000 1.038 43 D HN 0.354 nan 8.370 nan 0.000 0.499 44 I N 1.261 121.991 120.570 0.266 0.000 2.545 44 I HA 0.219 4.388 4.170 -0.002 0.000 0.292 44 I C -1.172 175.087 176.117 0.236 0.000 1.040 44 I CA -1.056 60.372 61.300 0.213 0.000 1.068 44 I CB 3.023 41.055 38.000 0.054 0.000 1.251 44 I HN -0.218 nan 8.210 nan 0.000 0.424 45 L N 6.076 127.435 121.223 0.227 0.000 2.265 45 L HA 0.402 4.741 4.340 -0.002 0.000 0.289 45 L C -0.096 176.835 176.870 0.103 0.000 1.033 45 L CA 0.093 54.974 54.840 0.068 0.000 0.814 45 L CB 1.070 43.218 42.059 0.147 0.000 1.203 45 L HN 0.587 nan 8.230 nan 0.000 0.423 46 E N 4.586 124.846 120.200 0.099 0.000 2.174 46 E HA 0.118 4.467 4.350 -0.002 0.000 0.282 46 E C -1.637 175.094 176.600 0.217 0.000 0.992 46 E CA -0.745 55.770 56.400 0.192 0.000 0.803 46 E CB 0.662 30.540 29.700 0.296 0.000 1.090 46 E HN 0.647 nan 8.360 nan 0.000 0.396 47 W N 6.388 127.683 121.300 -0.009 0.000 2.332 47 W HA 0.260 4.919 4.660 -0.002 0.000 0.306 47 W C -0.666 175.779 176.519 -0.123 0.000 1.149 47 W CA -1.256 56.040 57.345 -0.083 0.000 1.271 47 W CB 0.750 30.157 29.460 -0.088 0.000 1.243 47 W HN 0.444 nan 8.180 nan 0.000 0.459 48 R N 6.104 126.558 120.500 -0.077 0.000 2.608 48 R HA 0.093 4.432 4.340 -0.002 0.000 0.277 48 R C 0.907 176.919 176.300 -0.480 0.000 1.341 48 R CA -0.082 55.874 56.100 -0.240 0.000 1.199 48 R CB 0.070 30.311 30.300 -0.098 0.000 1.156 48 R HN 0.553 nan 8.270 nan 0.000 0.558 49 V N 1.740 121.107 119.914 -0.912 0.000 2.490 49 V HA -0.266 3.853 4.120 -0.002 0.000 0.250 49 V C 2.036 177.929 176.094 -0.335 0.000 1.061 49 V CA 2.130 63.799 62.300 -1.052 0.000 1.064 49 V CB -0.433 30.606 31.823 -1.305 0.000 0.670 49 V HN 0.625 nan 8.190 nan 0.000 0.461 50 D N -0.566 119.583 120.400 -0.418 0.000 2.263 50 D HA -0.261 4.378 4.640 -0.002 0.000 0.208 50 D C 1.727 177.894 176.300 -0.222 0.000 0.971 50 D CA 1.402 55.078 54.000 -0.539 0.000 0.867 50 D CB -0.589 39.576 40.800 -1.058 0.000 0.929 50 D HN 0.584 nan 8.370 nan 0.000 0.492 51 H N -0.873 118.100 119.070 -0.161 0.000 2.524 51 H HA 0.016 4.571 4.556 -0.002 0.000 0.282 51 H C 0.117 175.491 175.328 0.077 0.000 1.016 51 H CA 0.037 56.062 56.048 -0.039 0.000 1.270 51 H CB -0.069 29.689 29.762 -0.006 0.000 1.394 51 H HN 0.131 nan 8.280 nan 0.000 0.568 52 F N 1.349 121.338 119.950 0.065 0.000 2.467 52 F HA 0.239 4.765 4.527 -0.001 0.000 0.362 52 F C 1.257 177.105 175.800 0.080 0.000 1.090 52 F CA -0.401 57.668 58.000 0.115 0.000 1.202 52 F CB 0.827 39.912 39.000 0.142 0.000 1.113 52 F HN -0.055 nan 8.300 nan 0.000 0.541 53 A N 4.274 126.871 122.820 -0.371 0.000 1.969 53 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 53 A C 1.058 178.522 177.584 -0.201 0.000 1.169 53 A CA 1.214 53.100 52.037 -0.252 0.000 0.635 53 A CB -0.416 18.437 19.000 -0.245 0.000 0.810 53 A HN 0.705 nan 8.150 nan 0.000 0.445 54 N N 0.572 119.060 118.700 -0.354 0.000 2.839 54 N HA 0.197 4.936 4.740 -0.002 0.000 0.314 54 N C 1.033 176.700 175.510 0.262 0.000 1.449 54 N CA 0.510 53.545 53.050 -0.024 0.000 1.050 54 N CB 0.762 39.233 38.487 -0.027 0.000 1.364 54 N HN 0.328 nan 8.380 nan 0.000 0.512 55 V N -1.818 118.269 119.914 0.288 0.000 2.594 55 V HA -0.153 3.966 4.120 -0.002 0.000 0.253 55 V C 1.965 178.147 176.094 0.148 0.000 1.069 55 V CA 2.023 64.496 62.300 0.289 0.000 1.082 55 V CB -1.366 30.594 31.823 0.228 0.000 0.680 55 V HN 0.412 nan 8.190 nan 0.000 0.469 56 T N -2.821 111.791 114.554 0.095 0.000 3.129 56 T HA 0.096 4.445 4.350 -0.002 0.000 0.251 56 T C 0.739 175.475 174.700 0.061 0.000 1.117 56 T CA 0.615 62.742 62.100 0.046 0.000 1.034 56 T CB -0.645 68.233 68.868 0.017 0.000 0.968 56 T HN 0.507 nan 8.240 nan 0.000 0.526 57 T N 2.186 116.802 114.554 0.104 0.000 2.832 57 T HA 0.651 5.000 4.350 -0.002 0.000 0.313 57 T C 1.499 176.274 174.700 0.125 0.000 1.035 57 T CA -0.192 61.967 62.100 0.099 0.000 0.950 57 T CB 1.093 70.024 68.868 0.104 0.000 0.984 57 T HN 0.312 nan 8.240 nan 0.000 0.486 58 A N 2.783 125.652 122.820 0.082 0.000 1.940 58 A HA -0.155 4.164 4.320 -0.002 0.000 0.219 58 A C 2.160 179.797 177.584 0.088 0.000 1.176 58 A CA 1.719 53.801 52.037 0.074 0.000 0.631 58 A CB -0.400 18.620 19.000 0.033 0.000 0.814 58 A HN 0.823 nan 8.150 nan 0.000 0.446 59 E N -0.239 120.012 120.200 0.084 0.000 2.110 59 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 59 E C 2.079 178.752 176.600 0.120 0.000 0.988 59 E CA 1.260 57.709 56.400 0.082 0.000 0.804 59 E CB -0.051 29.689 29.700 0.066 0.000 0.745 59 E HN 0.593 nan 8.360 nan 0.000 0.458 60 S N -0.203 115.605 115.700 0.180 0.000 2.355 60 S HA -0.115 4.354 4.470 -0.002 0.000 0.222 60 S C 2.030 176.801 174.600 0.285 0.000 1.031 60 S CA 1.019 59.392 58.200 0.289 0.000 0.993 60 S CB -0.116 63.324 63.200 0.401 0.000 0.859 60 S HN 0.137 nan 8.310 nan 0.000 0.453 61 V N 2.106 122.168 119.914 0.247 0.000 2.287 61 V HA -0.164 3.955 4.120 -0.002 0.000 0.248 61 V C 2.296 178.485 176.094 0.159 0.000 1.053 61 V CA 1.671 64.061 62.300 0.150 0.000 1.027 61 V CB -0.706 31.238 31.823 0.203 0.000 0.646 61 V HN 0.356 nan 8.190 nan 0.000 0.447 62 L N 0.259 121.552 121.223 0.117 0.000 2.042 62 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 62 L C 2.461 179.346 176.870 0.025 0.000 1.076 62 L CA 2.359 57.239 54.840 0.067 0.000 0.749 62 L CB -0.720 41.366 42.059 0.045 0.000 0.893 62 L HN 0.472 nan 8.230 nan 0.000 0.432 63 E N -0.722 119.500 120.200 0.036 0.000 2.051 63 E HA -0.249 4.100 4.350 -0.002 0.000 0.192 63 E C 2.070 178.637 176.600 -0.054 0.000 0.991 63 E CA 1.196 57.603 56.400 0.013 0.000 0.799 63 E CB -0.167 29.568 29.700 0.059 0.000 0.748 63 E HN 0.617 nan 8.360 nan 0.000 0.449 64 A N 1.297 124.058 122.820 -0.098 0.000 1.877 64 A HA -0.098 4.221 4.320 -0.002 0.000 0.216 64 A C 2.427 179.688 177.584 -0.538 0.000 1.186 64 A CA 1.905 53.754 52.037 -0.312 0.000 0.620 64 A CB -0.865 17.854 19.000 -0.469 0.000 0.822 64 A HN 0.417 nan 8.150 nan 0.000 0.443 65 A N -0.503 122.045 122.820 -0.453 0.000 1.940 65 A HA 0.079 4.398 4.320 -0.002 0.000 0.219 65 A C 2.402 179.868 177.584 -0.197 0.000 1.176 65 A CA 2.028 53.861 52.037 -0.341 0.000 0.631 65 A CB -1.391 17.664 19.000 0.092 0.000 0.814 65 A HN 0.760 nan 8.150 nan 0.000 0.446 66 G N -0.654 108.072 108.800 -0.123 0.000 2.422 66 G HA2 0.025 3.984 3.960 -0.002 0.000 0.218 66 G HA3 0.025 3.984 3.960 -0.002 0.000 0.218 66 G C 1.725 176.565 174.900 -0.099 0.000 1.146 66 G CA 1.374 46.426 45.100 -0.080 0.000 0.769 66 G HN 0.794 nan 8.290 nan 0.000 0.547 67 A N 0.760 123.499 122.820 -0.134 0.000 1.902 67 A HA 0.057 4.376 4.320 -0.002 0.000 0.217 67 A C 2.392 179.885 177.584 -0.151 0.000 1.181 67 A CA 1.244 53.205 52.037 -0.126 0.000 0.623 67 A CB -0.340 18.581 19.000 -0.131 0.000 0.818 67 A HN 0.376 nan 8.150 nan 0.000 0.443 68 I N -1.166 119.260 120.570 -0.239 0.000 2.179 68 I HA -0.242 3.927 4.170 -0.002 0.000 0.242 68 I C 2.728 178.778 176.117 -0.112 0.000 1.088 68 I CA 1.133 62.296 61.300 -0.228 0.000 1.357 68 I CB -0.317 37.464 38.000 -0.366 0.000 1.051 68 I HN 0.198 nan 8.210 nan 0.000 0.409 69 R N 0.631 121.076 120.500 -0.092 0.000 2.120 69 R HA -0.185 4.154 4.340 -0.002 0.000 0.234 69 R C 2.043 178.326 176.300 -0.028 0.000 1.123 69 R CA 1.244 57.321 56.100 -0.038 0.000 0.975 69 R CB -0.421 29.864 30.300 -0.025 0.000 0.866 69 R HN 0.504 nan 8.270 nan 0.000 0.446 70 E N 0.044 120.220 120.200 -0.040 0.000 2.152 70 E HA -0.077 4.272 4.350 -0.002 0.000 0.192 70 E C 1.823 178.410 176.600 -0.021 0.000 0.983 70 E CA 0.695 57.078 56.400 -0.028 0.000 0.818 70 E CB 0.106 29.787 29.700 -0.032 0.000 0.758 70 E HN 0.268 nan 8.360 nan 0.000 0.467 71 I N 0.309 120.862 120.570 -0.027 0.000 2.494 71 I HA -0.003 4.166 4.170 -0.002 0.000 0.250 71 I C 0.701 176.824 176.117 0.012 0.000 1.112 71 I CA 0.493 61.786 61.300 -0.012 0.000 1.438 71 I CB 0.471 38.456 38.000 -0.025 0.000 1.111 71 I HN 0.008 nan 8.210 nan 0.000 0.431 72 I N 1.225 121.806 120.570 0.018 0.000 2.428 72 I HA 0.074 4.243 4.170 -0.002 0.000 0.279 72 I C 1.001 177.139 176.117 0.034 0.000 1.040 72 I CA -0.072 61.260 61.300 0.054 0.000 1.171 72 I CB 1.270 39.345 38.000 0.125 0.000 1.312 72 I HN 0.089 nan 8.210 nan 0.000 0.470 73 T N -1.204 113.360 114.554 0.017 0.000 3.040 73 T HA 0.020 4.369 4.350 -0.002 0.000 0.250 73 T C 1.033 175.735 174.700 0.004 0.000 1.058 73 T CA 0.302 62.407 62.100 0.008 0.000 0.988 73 T CB -0.028 68.840 68.868 -0.000 0.000 0.993 73 T HN 0.539 nan 8.240 nan 0.000 0.519 74 D N 1.284 121.681 120.400 -0.004 0.000 2.269 74 D HA 0.042 4.681 4.640 -0.002 0.000 0.220 74 D C 0.672 176.965 176.300 -0.011 0.000 0.962 74 D CA 0.579 54.566 54.000 -0.021 0.000 0.884 74 D CB -0.253 40.516 40.800 -0.052 0.000 1.023 74 D HN 0.185 nan 8.370 nan 0.000 0.484 75 K N 1.521 121.922 120.400 0.002 0.000 2.202 75 K HA 0.349 4.668 4.320 -0.002 0.000 0.264 75 K C -2.382 174.268 176.600 0.083 0.000 1.010 75 K CA -2.054 54.256 56.287 0.039 0.000 0.940 75 K CB 0.061 32.622 32.500 0.101 0.000 0.983 75 K HN 0.084 nan 8.250 nan 0.000 0.475 76 P HA 0.098 nan 4.420 nan 0.000 0.271 76 P C -0.650 176.726 177.300 0.127 0.000 1.218 76 P CA -0.474 62.680 63.100 0.090 0.000 0.780 76 P CB 0.416 32.162 31.700 0.077 0.000 0.901 77 L N 4.045 125.343 121.223 0.126 0.000 2.325 77 L HA 0.519 4.858 4.340 -0.002 0.000 0.281 77 L C -1.274 175.708 176.870 0.187 0.000 1.004 77 L CA -0.827 54.107 54.840 0.158 0.000 0.823 77 L CB 1.035 43.182 42.059 0.146 0.000 1.236 77 L HN 0.140 nan 8.230 nan 0.000 0.415 78 L N 5.534 126.882 121.223 0.208 0.000 2.287 78 L HA 0.527 4.866 4.340 -0.002 0.000 0.287 78 L C -1.358 175.692 176.870 0.300 0.000 1.022 78 L CA -0.038 54.940 54.840 0.231 0.000 0.814 78 L CB 1.087 43.261 42.059 0.193 0.000 1.217 78 L HN 0.589 nan 8.230 nan 0.000 0.420 79 F N 4.518 124.554 119.950 0.144 0.000 2.371 79 F HA 0.572 5.098 4.527 -0.002 0.000 0.363 79 F C -0.344 175.491 175.800 0.058 0.000 1.122 79 F CA 0.048 58.117 58.000 0.114 0.000 1.129 79 F CB 0.845 39.901 39.000 0.092 0.000 1.173 79 F HN 0.553 nan 8.300 nan 0.000 0.489 80 T N 7.718 122.135 114.554 -0.228 0.000 2.864 80 T HA 0.230 4.579 4.350 -0.002 0.000 0.299 80 T C -1.193 173.343 174.700 -0.274 0.000 1.011 80 T CA -0.295 61.731 62.100 -0.124 0.000 0.975 80 T CB 0.326 69.187 68.868 -0.011 0.000 0.962 80 T HN 0.431 nan 8.240 nan 0.000 0.448 81 F N 4.334 124.139 119.950 -0.240 0.000 2.350 81 F HA 0.618 5.144 4.527 -0.002 0.000 0.365 81 F C 0.328 176.138 175.800 0.016 0.000 1.122 81 F CA -1.148 56.758 58.000 -0.158 0.000 1.139 81 F CB 0.450 39.422 39.000 -0.047 0.000 1.220 81 F HN 0.298 nan 8.300 nan 0.000 0.499 82 R N 4.342 124.550 120.500 -0.487 0.000 2.196 82 R HA 0.321 4.660 4.340 -0.002 0.000 0.340 82 R C -0.511 175.469 176.300 -0.534 0.000 1.043 82 R CA -0.124 55.761 56.100 -0.357 0.000 0.883 82 R CB 0.308 30.409 30.300 -0.332 0.000 1.078 82 R HN 0.640 nan 8.270 nan 0.000 0.462 83 S N 3.202 118.776 115.700 -0.209 0.000 2.572 83 S HA 0.162 4.631 4.470 -0.002 0.000 0.279 83 S C 1.323 175.837 174.600 -0.144 0.000 1.341 83 S CA 0.003 58.156 58.200 -0.078 0.000 1.043 83 S CB 1.353 64.551 63.200 -0.004 0.000 0.887 83 S HN 0.767 nan 8.310 nan 0.000 0.516 84 A N 3.076 125.836 122.820 -0.100 0.000 1.917 84 A HA -0.206 4.114 4.320 -0.002 0.000 0.219 84 A C 1.994 179.533 177.584 -0.075 0.000 1.182 84 A CA 1.885 53.855 52.037 -0.112 0.000 0.633 84 A CB -0.678 18.280 19.000 -0.070 0.000 0.819 84 A HN 0.913 nan 8.150 nan 0.000 0.448 85 K N -0.763 119.618 120.400 -0.031 0.000 2.442 85 K HA -0.050 4.269 4.320 -0.002 0.000 0.198 85 K C 0.333 176.960 176.600 0.046 0.000 1.042 85 K CA 1.346 57.637 56.287 0.006 0.000 0.958 85 K CB 0.038 32.548 32.500 0.015 0.000 0.766 85 K HN 0.393 nan 8.250 nan 0.000 0.474 86 E N 0.350 120.562 120.200 0.020 0.000 2.569 86 E HA 0.090 4.439 4.350 -0.002 0.000 0.205 86 E C 0.315 176.957 176.600 0.071 0.000 1.006 86 E CA 0.264 56.715 56.400 0.085 0.000 0.985 86 E CB 1.103 30.819 29.700 0.026 0.000 1.060 86 E HN 0.587 nan 8.360 nan 0.000 0.460 87 G N 1.053 109.804 108.800 -0.081 0.000 2.157 87 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.248 87 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.248 87 G C 0.663 175.319 174.900 -0.407 0.000 0.979 87 G CA -0.020 44.841 45.100 -0.398 0.000 0.650 87 G HN 0.483 nan 8.290 nan 0.000 0.529 88 G N -0.870 107.752 108.800 -0.298 0.000 2.535 88 G HA2 0.513 4.472 3.960 -0.002 0.000 0.282 88 G HA3 0.513 4.472 3.960 -0.002 0.000 0.282 88 G C 0.692 175.375 174.900 -0.360 0.000 1.350 88 G CA 0.270 45.160 45.100 -0.349 0.000 1.039 88 G HN 0.119 nan 8.290 nan 0.000 0.509 89 E N -0.611 119.319 120.200 -0.450 0.000 2.478 89 E HA 0.047 4.396 4.350 -0.002 0.000 0.194 89 E C 0.791 177.226 176.600 -0.275 0.000 1.045 89 E CA 0.499 56.644 56.400 -0.425 0.000 0.868 89 E CB 0.281 29.589 29.700 -0.654 0.000 0.885 89 E HN 0.675 nan 8.360 nan 0.000 0.505 90 Q N -1.419 118.241 119.800 -0.232 0.000 2.633 90 Q HA 0.659 4.998 4.340 -0.002 0.000 0.289 90 Q C -1.537 174.519 176.000 0.093 0.000 0.940 90 Q CA -0.904 54.874 55.803 -0.043 0.000 0.785 90 Q CB 1.275 30.043 28.738 0.050 0.000 1.467 90 Q HN -0.078 nan 8.270 nan 0.000 0.401 91 A N 1.726 124.614 122.820 0.114 0.000 2.312 91 A HA 0.860 5.179 4.320 -0.002 0.000 0.328 91 A C -0.930 176.743 177.584 0.148 0.000 1.158 91 A CA -0.655 51.462 52.037 0.133 0.000 0.821 91 A CB 0.856 19.883 19.000 0.045 0.000 1.170 91 A HN 0.601 nan 8.150 nan 0.000 0.490 92 L N 0.620 121.909 121.223 0.109 0.000 2.376 92 L HA 0.534 4.873 4.340 -0.002 0.000 0.258 92 L C 0.677 177.545 176.870 -0.004 0.000 1.013 92 L CA -0.927 53.916 54.840 0.004 0.000 0.822 92 L CB 2.649 44.615 42.059 -0.154 0.000 1.388 92 L HN 0.923 nan 8.230 nan 0.000 0.413 93 T N -3.416 111.132 114.554 -0.011 0.000 2.813 93 T HA 0.094 4.443 4.350 -0.002 0.000 0.297 93 T C 1.043 175.749 174.700 0.011 0.000 1.036 93 T CA -0.232 61.865 62.100 -0.005 0.000 1.044 93 T CB 1.086 69.951 68.868 -0.006 0.000 0.993 93 T HN 0.642 nan 8.240 nan 0.000 0.535 94 T N 1.658 116.220 114.554 0.015 0.000 2.684 94 T HA -0.034 4.316 4.350 -0.002 0.000 0.267 94 T C 2.289 177.032 174.700 0.072 0.000 1.036 94 T CA 1.721 63.852 62.100 0.051 0.000 1.148 94 T CB -1.078 67.810 68.868 0.034 0.000 0.863 94 T HN 0.858 nan 8.240 nan 0.000 0.436 95 G N 0.868 109.682 108.800 0.024 0.000 2.421 95 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.216 95 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.216 95 G C 1.516 176.405 174.900 -0.018 0.000 1.171 95 G CA 0.685 45.784 45.100 -0.002 0.000 0.775 95 G HN 0.491 nan 8.290 nan 0.000 0.543 96 Q N -1.042 118.746 119.800 -0.021 0.000 2.084 96 Q HA -0.148 4.191 4.340 -0.002 0.000 0.202 96 Q C 2.242 178.192 176.000 -0.084 0.000 0.978 96 Q CA 1.467 57.237 55.803 -0.056 0.000 0.844 96 Q CB -0.299 28.400 28.738 -0.065 0.000 0.898 96 Q HN 0.673 nan 8.270 nan 0.000 0.426 97 Y N 0.957 121.142 120.300 -0.190 0.000 2.200 97 Y HA -0.218 4.331 4.550 -0.002 0.000 0.290 97 Y C 1.887 177.713 175.900 -0.124 0.000 1.137 97 Y CA 1.097 59.061 58.100 -0.227 0.000 1.163 97 Y CB -0.008 38.352 38.460 -0.166 0.000 0.988 97 Y HN 0.016 nan 8.280 nan 0.000 0.518 98 I N 0.668 121.198 120.570 -0.067 0.000 2.179 98 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 98 I C 1.886 177.882 176.117 -0.203 0.000 1.088 98 I CA 1.543 62.752 61.300 -0.151 0.000 1.357 98 I CB -1.383 36.586 38.000 -0.051 0.000 1.051 98 I HN 0.274 nan 8.210 nan 0.000 0.409 99 D N 0.695 121.002 120.400 -0.156 0.000 2.104 99 D HA -0.185 4.454 4.640 -0.002 0.000 0.194 99 D C 2.178 178.380 176.300 -0.164 0.000 0.994 99 D CA 0.917 54.824 54.000 -0.156 0.000 0.830 99 D CB -0.411 40.323 40.800 -0.110 0.000 0.959 99 D HN 0.167 nan 8.370 nan 0.000 0.452 100 L N 1.236 122.359 121.223 -0.167 0.000 1.990 100 L HA -0.175 4.164 4.340 -0.002 0.000 0.213 100 L C 1.664 178.436 176.870 -0.164 0.000 1.072 100 L CA 1.739 56.504 54.840 -0.124 0.000 0.755 100 L CB -0.617 41.359 42.059 -0.138 0.000 0.889 100 L HN -0.026 nan 8.230 nan 0.000 0.432 101 N N -0.323 118.241 118.700 -0.226 0.000 2.142 101 N HA -0.167 4.572 4.740 -0.002 0.000 0.186 101 N C 1.938 177.303 175.510 -0.241 0.000 1.023 101 N CA 1.478 54.380 53.050 -0.246 0.000 0.852 101 N CB -0.193 38.129 38.487 -0.276 0.000 0.998 101 N HN 0.424 nan 8.380 nan 0.000 0.424 102 R N 0.886 121.255 120.500 -0.219 0.000 2.105 102 R HA -0.022 4.317 4.340 -0.002 0.000 0.239 102 R C 2.260 178.485 176.300 -0.125 0.000 1.135 102 R CA 1.262 57.247 56.100 -0.192 0.000 0.967 102 R CB -0.260 29.782 30.300 -0.429 0.000 0.861 102 R HN 0.184 nan 8.270 nan 0.000 0.442 103 A N 1.231 123.947 122.820 -0.174 0.000 1.902 103 A HA -0.104 4.215 4.320 -0.002 0.000 0.217 103 A C 2.373 179.825 177.584 -0.221 0.000 1.181 103 A CA 1.614 53.561 52.037 -0.150 0.000 0.623 103 A CB -0.628 18.302 19.000 -0.116 0.000 0.818 103 A HN 0.393 nan 8.150 nan 0.000 0.443 104 A N -0.430 122.141 122.820 -0.415 0.000 1.858 104 A HA -0.039 4.280 4.320 -0.002 0.000 0.216 104 A C 2.239 179.614 177.584 -0.348 0.000 1.190 104 A CA 1.898 53.550 52.037 -0.643 0.000 0.617 104 A CB -1.122 16.945 19.000 -1.555 0.000 0.827 104 A HN 0.418 nan 8.150 nan 0.000 0.443 105 V N 0.517 120.279 119.914 -0.254 0.000 2.282 105 V HA -0.290 3.829 4.120 -0.002 0.000 0.249 105 V C 2.335 178.313 176.094 -0.194 0.000 1.057 105 V CA 2.601 64.801 62.300 -0.167 0.000 1.032 105 V CB -0.865 30.897 31.823 -0.102 0.000 0.645 105 V HN 0.657 nan 8.190 nan 0.000 0.447 106 D N -0.097 120.190 120.400 -0.188 0.000 2.264 106 D HA -0.118 4.521 4.640 -0.002 0.000 0.208 106 D C 2.277 178.526 176.300 -0.085 0.000 0.966 106 D CA 1.201 55.096 54.000 -0.176 0.000 0.864 106 D CB -0.081 40.668 40.800 -0.084 0.000 0.933 106 D HN 0.567 nan 8.370 nan 0.000 0.499 107 S N -1.085 114.562 115.700 -0.088 0.000 2.419 107 S HA -0.007 4.462 4.470 -0.002 0.000 0.233 107 S C 2.052 176.633 174.600 -0.032 0.000 1.016 107 S CA 1.180 59.348 58.200 -0.054 0.000 0.974 107 S CB -0.528 62.633 63.200 -0.065 0.000 0.786 107 S HN 0.398 nan 8.310 nan 0.000 0.492 108 G N 0.923 109.703 108.800 -0.033 0.000 2.189 108 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.267 108 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.267 108 G C 0.572 175.471 174.900 -0.002 0.000 0.975 108 G CA 0.649 45.744 45.100 -0.008 0.000 0.644 108 G HN 0.574 nan 8.290 nan 0.000 0.537 109 L N -0.029 121.191 121.223 -0.006 0.000 2.446 109 L HA 0.315 4.654 4.340 -0.002 0.000 0.219 109 L C 1.409 178.303 176.870 0.041 0.000 1.116 109 L CA 0.870 55.718 54.840 0.013 0.000 0.844 109 L CB 0.260 42.328 42.059 0.014 0.000 0.970 109 L HN 0.411 nan 8.230 nan 0.000 0.457 110 V N -5.092 114.843 119.914 0.035 0.000 2.628 110 V HA 0.387 4.506 4.120 -0.002 0.000 0.306 110 V C 0.077 176.209 176.094 0.065 0.000 1.045 110 V CA -0.752 61.595 62.300 0.079 0.000 0.905 110 V CB 2.019 33.907 31.823 0.107 0.000 0.997 110 V HN -0.000 nan 8.190 nan 0.000 0.436 111 D N 2.789 123.242 120.400 0.089 0.000 2.271 111 D HA 0.223 4.862 4.640 -0.002 0.000 0.206 111 D C 0.341 176.696 176.300 0.092 0.000 0.967 111 D CA 1.362 55.409 54.000 0.079 0.000 0.867 111 D CB 0.608 41.454 40.800 0.077 0.000 0.960 111 D HN 0.572 nan 8.370 nan 0.000 0.509 112 M N 0.409 120.080 119.600 0.119 0.000 2.575 112 M HA 0.422 4.901 4.480 -0.002 0.000 0.284 112 M C -1.094 175.306 176.300 0.166 0.000 1.253 112 M CA -0.791 54.588 55.300 0.132 0.000 0.861 112 M CB 3.591 36.273 32.600 0.136 0.000 1.733 112 M HN -0.206 nan 8.290 nan 0.000 0.462 113 I N -2.286 118.377 120.570 0.155 0.000 2.689 113 I HA 0.626 4.795 4.170 -0.002 0.000 0.299 113 I C -1.320 174.904 176.117 0.178 0.000 1.059 113 I CA -0.705 60.711 61.300 0.194 0.000 1.055 113 I CB 2.088 40.162 38.000 0.123 0.000 1.243 113 I HN 0.526 nan 8.210 nan 0.000 0.425 114 D N 5.990 126.513 120.400 0.204 0.000 2.232 114 D HA 0.494 5.133 4.640 -0.002 0.000 0.242 114 D C -1.290 175.132 176.300 0.203 0.000 1.093 114 D CA -0.211 53.901 54.000 0.187 0.000 0.845 114 D CB 1.687 42.597 40.800 0.184 0.000 1.124 114 D HN 0.571 nan 8.370 nan 0.000 0.467 115 L N 3.179 124.516 121.223 0.190 0.000 2.362 115 L HA 0.339 4.678 4.340 -0.002 0.000 0.275 115 L C 0.253 177.253 176.870 0.218 0.000 0.998 115 L CA -0.875 54.114 54.840 0.247 0.000 0.820 115 L CB 2.142 44.301 42.059 0.167 0.000 1.270 115 L HN 0.282 nan 8.230 nan 0.000 0.415 116 E N 1.949 122.306 120.200 0.261 0.000 2.290 116 E HA 0.017 4.366 4.350 -0.002 0.000 0.277 116 E C 0.616 177.245 176.600 0.049 0.000 1.035 116 E CA -0.397 56.067 56.400 0.106 0.000 0.873 116 E CB 1.608 31.334 29.700 0.044 0.000 1.029 116 E HN 0.406 nan 8.360 nan 0.000 0.419 117 L N 4.031 125.214 121.223 -0.067 0.000 2.013 117 L HA -0.199 4.141 4.340 -0.002 0.000 0.212 117 L C 1.077 177.942 176.870 -0.008 0.000 1.073 117 L CA 1.869 56.637 54.840 -0.120 0.000 0.753 117 L CB -0.200 41.650 42.059 -0.348 0.000 0.890 117 L HN 0.560 nan 8.230 nan 0.000 0.432 118 F N -0.317 119.652 119.950 0.032 0.000 2.716 118 F HA 0.093 4.619 4.527 -0.001 0.000 0.301 118 F C 2.091 177.887 175.800 -0.006 0.000 1.210 118 F CA 0.383 58.390 58.000 0.012 0.000 1.422 118 F CB -1.799 37.206 39.000 0.007 0.000 1.073 118 F HN 0.048 nan 8.300 nan 0.000 0.525 119 T N -0.714 113.931 114.554 0.152 0.000 2.904 119 T HA 0.272 4.621 4.350 -0.002 0.000 0.267 119 T C 1.086 175.840 174.700 0.090 0.000 1.059 119 T CA 1.218 63.366 62.100 0.080 0.000 1.137 119 T CB -0.330 68.608 68.868 0.117 0.000 0.879 119 T HN 0.431 nan 8.240 nan 0.000 0.467 120 G N 0.685 109.551 108.800 0.109 0.000 2.542 120 G HA2 0.085 4.044 3.960 -0.002 0.000 0.391 120 G HA3 0.085 4.044 3.960 -0.002 0.000 0.391 120 G C -0.421 174.527 174.900 0.081 0.000 1.551 120 G CA -0.531 44.618 45.100 0.082 0.000 0.946 120 G HN -0.043 nan 8.290 nan 0.000 0.662 121 D N 0.918 121.362 120.400 0.073 0.000 2.116 121 D HA -0.089 4.550 4.640 -0.002 0.000 0.193 121 D C 1.958 178.289 176.300 0.052 0.000 0.998 121 D CA 1.708 55.746 54.000 0.064 0.000 0.836 121 D CB 0.198 41.031 40.800 0.055 0.000 0.951 121 D HN 0.498 nan 8.370 nan 0.000 0.449 122 D N 0.429 120.854 120.400 0.043 0.000 2.084 122 D HA -0.119 4.520 4.640 -0.002 0.000 0.194 122 D C 2.070 178.392 176.300 0.036 0.000 0.990 122 D CA 0.907 54.928 54.000 0.035 0.000 0.826 122 D CB -0.291 40.525 40.800 0.027 0.000 0.971 122 D HN 0.217 nan 8.370 nan 0.000 0.453 123 E N 0.497 120.722 120.200 0.041 0.000 2.058 123 E HA -0.117 4.232 4.350 -0.002 0.000 0.194 123 E C 2.347 178.979 176.600 0.052 0.000 0.997 123 E CA 0.407 56.834 56.400 0.044 0.000 0.801 123 E CB -0.414 29.323 29.700 0.063 0.000 0.746 123 E HN 0.063 nan 8.360 nan 0.000 0.450 124 V N 1.321 121.277 119.914 0.070 0.000 2.233 124 V HA -0.296 3.823 4.120 -0.002 0.000 0.247 124 V C 2.189 178.310 176.094 0.045 0.000 1.050 124 V CA 1.765 64.109 62.300 0.072 0.000 1.010 124 V CB -0.466 31.406 31.823 0.081 0.000 0.637 124 V HN 0.209 nan 8.190 nan 0.000 0.444 125 K N 0.225 120.650 120.400 0.043 0.000 2.059 125 K HA -0.226 4.093 4.320 -0.002 0.000 0.212 125 K C 2.291 178.909 176.600 0.031 0.000 1.050 125 K CA 1.887 58.196 56.287 0.036 0.000 0.927 125 K CB -0.848 31.676 32.500 0.040 0.000 0.714 125 K HN 0.503 nan 8.250 nan 0.000 0.447 126 A N 0.732 123.571 122.820 0.031 0.000 1.933 126 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 126 A C 2.294 179.902 177.584 0.040 0.000 1.175 126 A CA 2.195 54.252 52.037 0.033 0.000 0.628 126 A CB -0.769 18.240 19.000 0.014 0.000 0.814 126 A HN 0.355 nan 8.150 nan 0.000 0.444 127 T N -0.674 113.890 114.554 0.017 0.000 2.942 127 T HA -0.027 4.322 4.350 -0.002 0.000 0.265 127 T C 1.832 176.538 174.700 0.010 0.000 1.062 127 T CA 1.188 63.298 62.100 0.016 0.000 1.139 127 T CB -0.206 68.651 68.868 -0.018 0.000 0.883 127 T HN 0.148 nan 8.240 nan 0.000 0.468 128 V N 1.664 121.552 119.914 -0.043 0.000 2.295 128 V HA -0.094 4.025 4.120 -0.002 0.000 0.246 128 V C 2.881 178.808 176.094 -0.280 0.000 1.049 128 V CA 2.033 64.217 62.300 -0.194 0.000 1.024 128 V CB -1.336 30.404 31.823 -0.138 0.000 0.648 128 V HN 0.572 nan 8.190 nan 0.000 0.447 129 G N -1.558 107.205 108.800 -0.063 0.000 2.440 129 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.218 129 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.218 129 G C 1.575 176.527 174.900 0.086 0.000 1.154 129 G CA 1.224 46.342 45.100 0.030 0.000 0.767 129 G HN 0.538 nan 8.290 nan 0.000 0.552 130 Y N 1.964 122.260 120.300 -0.007 0.000 2.181 130 Y HA -0.001 4.548 4.550 -0.001 0.000 0.288 130 Y C 2.967 178.941 175.900 0.123 0.000 1.146 130 Y CA 1.331 59.471 58.100 0.066 0.000 1.164 130 Y CB -0.379 38.080 38.460 -0.001 0.000 0.982 130 Y HN 0.260 nan 8.280 nan 0.000 0.515 131 A N -0.413 122.448 122.820 0.069 0.000 1.883 131 A HA -0.266 4.053 4.320 -0.002 0.000 0.217 131 A C 1.939 179.569 177.584 0.078 0.000 1.186 131 A CA 2.144 54.186 52.037 0.008 0.000 0.624 131 A CB -1.351 17.612 19.000 -0.062 0.000 0.822 131 A HN 0.752 nan 8.150 nan 0.000 0.444 132 H N -0.885 118.214 119.070 0.048 0.000 2.421 132 H HA -0.105 4.451 4.556 0.001 0.000 0.298 132 H C 2.117 177.425 175.328 -0.035 0.000 1.087 132 H CA 1.196 57.252 56.048 0.015 0.000 1.330 132 H CB 0.003 29.778 29.762 0.020 0.000 1.388 132 H HN 0.614 nan 8.280 nan 0.000 0.526 133 Q N 0.016 119.843 119.800 0.046 0.000 2.437 133 Q HA -0.101 4.238 4.340 -0.002 0.000 0.210 133 Q C 0.475 176.212 176.000 -0.438 0.000 0.972 133 Q CA 0.916 56.613 55.803 -0.177 0.000 0.903 133 Q CB 0.296 28.893 28.738 -0.235 0.000 0.967 133 Q HN 0.677 nan 8.270 nan 0.000 0.486 134 H N -1.432 117.549 119.070 -0.148 0.000 2.662 134 H HA 0.174 4.729 4.556 -0.001 0.000 0.268 134 H C -0.401 174.890 175.328 -0.062 0.000 1.152 134 H CA -0.326 55.637 56.048 -0.141 0.000 1.072 134 H CB 0.456 30.076 29.762 -0.235 0.000 1.660 134 H HN 0.101 nan 8.280 nan 0.000 0.584 135 N N 0.413 119.141 118.700 0.047 0.000 2.735 135 N HA -0.170 4.569 4.740 -0.002 0.000 0.248 135 N C -1.340 174.216 175.510 0.076 0.000 1.083 135 N CA 0.508 53.588 53.050 0.049 0.000 0.703 135 N CB -1.276 37.222 38.487 0.017 0.000 1.005 135 N HN 0.144 nan 8.380 nan 0.000 0.550 136 V N 0.342 120.323 119.914 0.112 0.000 2.398 136 V HA 0.804 4.923 4.120 -0.002 0.000 0.286 136 V C 0.912 177.108 176.094 0.171 0.000 1.026 136 V CA -0.449 61.914 62.300 0.106 0.000 0.868 136 V CB 1.309 33.170 31.823 0.063 0.000 0.982 136 V HN 0.422 nan 8.190 nan 0.000 0.443 137 A N 4.839 127.748 122.820 0.147 0.000 2.351 137 A HA 0.720 5.039 4.320 -0.002 0.000 0.257 137 A C -0.383 177.296 177.584 0.159 0.000 1.087 137 A CA -0.325 51.819 52.037 0.177 0.000 0.798 137 A CB 0.801 19.874 19.000 0.121 0.000 1.033 137 A HN 0.692 nan 8.150 nan 0.000 0.488 138 V N 2.849 122.870 119.914 0.178 0.000 2.409 138 V HA 0.310 4.429 4.120 -0.002 0.000 0.291 138 V C -0.264 175.907 176.094 0.128 0.000 1.020 138 V CA -0.178 62.199 62.300 0.128 0.000 0.848 138 V CB 1.354 33.223 31.823 0.077 0.000 0.990 138 V HN 0.707 nan 8.190 nan 0.000 0.430 139 I N 5.397 126.043 120.570 0.127 0.000 2.315 139 I HA 0.402 4.571 4.170 -0.002 0.000 0.291 139 I C 0.001 176.187 176.117 0.116 0.000 1.006 139 I CA -0.068 61.306 61.300 0.124 0.000 1.265 139 I CB 1.339 39.427 38.000 0.147 0.000 1.387 139 I HN 0.561 nan 8.210 nan 0.000 0.475 140 M N 7.069 126.723 119.600 0.091 0.000 2.238 140 M HA 0.359 4.838 4.480 -0.002 0.000 0.350 140 M C -0.239 176.092 176.300 0.052 0.000 1.138 140 M CA -0.110 55.234 55.300 0.073 0.000 1.040 140 M CB 1.103 33.733 32.600 0.051 0.000 1.639 140 M HN 0.688 nan 8.290 nan 0.000 0.451 141 S N 4.152 119.886 115.700 0.056 0.000 2.634 141 S HA 0.668 5.137 4.470 -0.002 0.000 0.296 141 S C -1.099 173.491 174.600 -0.018 0.000 1.104 141 S CA -0.941 57.285 58.200 0.043 0.000 0.920 141 S CB 1.962 65.258 63.200 0.160 0.000 1.111 141 S HN 0.862 nan 8.310 nan 0.000 0.493 142 N N 0.213 118.874 118.700 -0.065 0.000 2.324 142 N HA 0.344 5.083 4.740 -0.002 0.000 0.285 142 N C -2.235 173.191 175.510 -0.140 0.000 1.076 142 N CA -0.285 52.694 53.050 -0.118 0.000 0.864 142 N CB 1.727 40.035 38.487 -0.299 0.000 1.632 142 N HN 0.807 nan 8.380 nan 0.000 0.478 143 H N 0.380 119.398 119.070 -0.087 0.000 2.717 143 H HA 0.382 4.937 4.556 -0.002 0.000 0.366 143 H C -1.284 174.010 175.328 -0.058 0.000 1.132 143 H CA -0.447 55.527 56.048 -0.124 0.000 1.180 143 H CB 1.905 31.632 29.762 -0.058 0.000 1.678 143 H HN 0.361 nan 8.280 nan 0.000 0.537 144 D N 2.793 123.139 120.400 -0.090 0.000 2.575 144 D HA 0.107 4.746 4.640 -0.002 0.000 0.250 144 D C -0.451 175.769 176.300 -0.134 0.000 1.279 144 D CA -0.374 53.632 54.000 0.009 0.000 0.925 144 D CB 0.592 41.411 40.800 0.031 0.000 1.261 144 D HN 0.419 nan 8.370 nan 0.000 0.567 145 F N 1.581 121.536 119.950 0.009 0.000 2.797 145 F HA 0.138 4.664 4.527 -0.001 0.000 0.302 145 F C 1.905 177.506 175.800 -0.332 0.000 1.130 145 F CA 0.272 58.183 58.000 -0.149 0.000 1.387 145 F CB 0.393 39.269 39.000 -0.206 0.000 1.107 145 F HN 0.477 nan 8.300 nan 0.000 0.577 146 H N -0.490 118.659 119.070 0.132 0.000 3.205 146 H HA 0.242 4.797 4.556 -0.002 0.000 0.252 146 H C 0.461 175.812 175.328 0.038 0.000 1.015 146 H CA 0.340 56.437 56.048 0.082 0.000 1.192 146 H CB 0.838 30.645 29.762 0.074 0.000 1.474 146 H HN 0.196 nan 8.280 nan 0.000 0.484 147 K N 0.114 120.588 120.400 0.123 0.000 2.571 147 K HA 0.398 4.717 4.320 -0.002 0.000 0.289 147 K C -1.334 175.278 176.600 0.020 0.000 1.028 147 K CA -0.780 55.545 56.287 0.064 0.000 0.895 147 K CB 1.962 34.505 32.500 0.071 0.000 1.534 147 K HN -0.252 nan 8.250 nan 0.000 0.421 148 T N 2.880 117.439 114.554 0.007 0.000 2.788 148 T HA 0.378 4.727 4.350 -0.002 0.000 0.296 148 T C -2.536 172.164 174.700 0.001 0.000 1.009 148 T CA -1.243 60.850 62.100 -0.011 0.000 0.949 148 T CB 1.204 70.059 68.868 -0.022 0.000 0.946 148 T HN 0.394 nan 8.240 nan 0.000 0.453 149 P HA 0.357 nan 4.420 nan 0.000 0.271 149 P C -0.314 176.990 177.300 0.006 0.000 1.233 149 P CA -0.580 62.528 63.100 0.014 0.000 0.789 149 P CB 0.366 32.081 31.700 0.025 0.000 0.951 150 A N 1.192 124.018 122.820 0.010 0.000 2.507 150 A HA 0.328 4.647 4.320 -0.002 0.000 0.235 150 A C 1.705 179.293 177.584 0.007 0.000 1.070 150 A CA 0.439 52.480 52.037 0.007 0.000 0.768 150 A CB -0.623 18.383 19.000 0.010 0.000 1.011 150 A HN 0.601 nan 8.150 nan 0.000 0.502 151 A N 0.362 123.186 122.820 0.007 0.000 1.917 151 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 151 A C 1.937 179.532 177.584 0.019 0.000 1.182 151 A CA 2.129 54.172 52.037 0.011 0.000 0.633 151 A CB -0.729 18.280 19.000 0.014 0.000 0.819 151 A HN 1.009 nan 8.150 nan 0.000 0.448 152 E N -0.506 119.706 120.200 0.019 0.000 2.085 152 E HA -0.281 4.068 4.350 -0.002 0.000 0.194 152 E C 2.045 178.650 176.600 0.009 0.000 0.994 152 E CA 1.592 58.003 56.400 0.017 0.000 0.801 152 E CB -0.158 29.551 29.700 0.015 0.000 0.743 152 E HN 0.790 nan 8.360 nan 0.000 0.453 153 E N 0.093 120.301 120.200 0.013 0.000 2.107 153 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 153 E C 2.171 178.780 176.600 0.016 0.000 0.982 153 E CA 0.871 57.283 56.400 0.020 0.000 0.809 153 E CB -0.044 29.674 29.700 0.030 0.000 0.756 153 E HN 0.343 nan 8.360 nan 0.000 0.459 154 I N 0.457 121.032 120.570 0.008 0.000 2.179 154 I HA -0.269 3.900 4.170 -0.002 0.000 0.242 154 I C 2.324 178.439 176.117 -0.003 0.000 1.088 154 I CA 0.790 62.088 61.300 -0.004 0.000 1.357 154 I CB -0.193 37.801 38.000 -0.010 0.000 1.051 154 I HN 0.074 nan 8.210 nan 0.000 0.409 155 V N 0.462 120.380 119.914 0.007 0.000 2.343 155 V HA -0.323 3.796 4.120 -0.002 0.000 0.247 155 V C 2.484 178.556 176.094 -0.036 0.000 1.051 155 V CA 2.040 64.344 62.300 0.006 0.000 1.036 155 V CB -0.747 31.095 31.823 0.032 0.000 0.654 155 V HN 0.522 nan 8.190 nan 0.000 0.451 156 Q N 0.018 119.797 119.800 -0.035 0.000 2.096 156 Q HA -0.246 4.093 4.340 -0.002 0.000 0.204 156 Q C 2.471 178.459 176.000 -0.020 0.000 0.982 156 Q CA 1.873 57.652 55.803 -0.039 0.000 0.850 156 Q CB -0.044 28.685 28.738 -0.014 0.000 0.901 156 Q HN 0.584 nan 8.270 nan 0.000 0.422 157 R N -0.113 120.382 120.500 -0.008 0.000 2.066 157 R HA -0.098 4.241 4.340 -0.002 0.000 0.232 157 R C 2.487 178.764 176.300 -0.039 0.000 1.131 157 R CA 1.412 57.496 56.100 -0.025 0.000 0.955 157 R CB -0.363 29.904 30.300 -0.054 0.000 0.851 157 R HN 0.302 nan 8.270 nan 0.000 0.432 158 L N 0.380 121.585 121.223 -0.029 0.000 2.046 158 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 158 L C 2.612 179.479 176.870 -0.005 0.000 1.077 158 L CA 1.503 56.335 54.840 -0.013 0.000 0.747 158 L CB -0.360 41.704 42.059 0.008 0.000 0.896 158 L HN 0.173 nan 8.230 nan 0.000 0.432 159 R N -0.163 120.322 120.500 -0.025 0.000 2.092 159 R HA -0.174 4.165 4.340 -0.002 0.000 0.231 159 R C 2.284 178.573 176.300 -0.019 0.000 1.119 159 R CA 1.049 57.127 56.100 -0.038 0.000 0.970 159 R CB -0.228 29.997 30.300 -0.125 0.000 0.864 159 R HN 0.082 nan 8.270 nan 0.000 0.440 160 K N 1.178 121.569 120.400 -0.016 0.000 2.097 160 K HA -0.059 4.260 4.320 -0.002 0.000 0.206 160 K C 1.921 178.528 176.600 0.012 0.000 1.049 160 K CA 1.477 57.766 56.287 0.003 0.000 0.933 160 K CB -0.068 32.442 32.500 0.017 0.000 0.717 160 K HN 0.054 nan 8.250 nan 0.000 0.442 161 M N 0.172 119.774 119.600 0.003 0.000 2.086 161 M HA -0.220 4.259 4.480 -0.002 0.000 0.261 161 M C 2.285 178.606 176.300 0.034 0.000 1.067 161 M CA 1.784 57.092 55.300 0.013 0.000 1.116 161 M CB -0.341 32.261 32.600 0.003 0.000 1.348 161 M HN 0.187 nan 8.290 nan 0.000 0.407 162 Q N -0.021 119.799 119.800 0.034 0.000 2.061 162 Q HA -0.249 4.090 4.340 -0.002 0.000 0.204 162 Q C 2.028 178.056 176.000 0.047 0.000 0.984 162 Q CA 1.764 57.594 55.803 0.046 0.000 0.846 162 Q CB -0.343 28.423 28.738 0.046 0.000 0.902 162 Q HN 0.581 nan 8.270 nan 0.000 0.421 163 E N 0.884 121.105 120.200 0.035 0.000 2.118 163 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 163 E C 1.743 178.369 176.600 0.045 0.000 0.992 163 E CA 0.739 57.160 56.400 0.035 0.000 0.804 163 E CB -0.026 29.688 29.700 0.023 0.000 0.741 163 E HN 0.336 nan 8.360 nan 0.000 0.458 164 L N -0.575 120.676 121.223 0.046 0.000 2.610 164 L HA 0.089 4.428 4.340 -0.002 0.000 0.232 164 L C 1.447 178.357 176.870 0.067 0.000 1.149 164 L CA 0.592 55.464 54.840 0.052 0.000 0.872 164 L CB 0.063 42.151 42.059 0.048 0.000 0.992 164 L HN 0.488 nan 8.230 nan 0.000 0.447 165 G N -0.355 108.495 108.800 0.083 0.000 2.144 165 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.218 165 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.218 165 G C 0.395 175.397 174.900 0.170 0.000 0.988 165 G CA -0.161 45.020 45.100 0.134 0.000 0.659 165 G HN 0.458 nan 8.290 nan 0.000 0.522 166 A N 0.280 123.168 122.820 0.114 0.000 2.540 166 A HA 0.450 4.769 4.320 -0.002 0.000 0.239 166 A C 1.302 178.965 177.584 0.132 0.000 1.061 166 A CA 1.048 53.154 52.037 0.115 0.000 0.758 166 A CB 0.257 19.303 19.000 0.078 0.000 0.991 166 A HN 0.286 nan 8.150 nan 0.000 0.502 167 D N 1.032 121.527 120.400 0.158 0.000 2.194 167 D HA 0.037 4.676 4.640 -0.002 0.000 0.204 167 D C 0.170 176.522 176.300 0.086 0.000 0.964 167 D CA 1.527 55.600 54.000 0.120 0.000 0.846 167 D CB 0.150 41.033 40.800 0.138 0.000 0.962 167 D HN 0.575 nan 8.370 nan 0.000 0.490 168 I N 1.357 121.981 120.570 0.090 0.000 2.540 168 I HA 0.191 4.360 4.170 -0.002 0.000 0.280 168 I C -2.724 173.436 176.117 0.072 0.000 1.083 168 I CA -1.933 59.412 61.300 0.076 0.000 1.080 168 I CB 2.801 40.848 38.000 0.079 0.000 1.205 168 I HN -0.394 nan 8.210 nan 0.000 0.459 169 P HA 0.153 nan 4.420 nan 0.000 0.271 169 P C -0.972 176.349 177.300 0.035 0.000 1.216 169 P CA -0.245 62.879 63.100 0.040 0.000 0.776 169 P CB 0.688 32.406 31.700 0.030 0.000 0.881 170 K N 3.383 123.793 120.400 0.017 0.000 2.482 170 K HA 0.629 4.948 4.320 -0.002 0.000 0.251 170 K C -1.795 174.759 176.600 -0.077 0.000 0.936 170 K CA -0.711 55.577 56.287 0.002 0.000 0.791 170 K CB 1.430 33.962 32.500 0.053 0.000 1.213 170 K HN 0.409 nan 8.250 nan 0.000 0.428 171 I N 2.766 123.264 120.570 -0.119 0.000 2.569 171 I HA 0.556 4.725 4.170 -0.002 0.000 0.290 171 I C -1.650 174.300 176.117 -0.279 0.000 1.088 171 I CA -0.543 60.632 61.300 -0.208 0.000 1.047 171 I CB 2.032 39.946 38.000 -0.143 0.000 1.237 171 I HN 0.823 nan 8.210 nan 0.000 0.421 172 A N 7.657 130.191 122.820 -0.476 0.000 2.335 172 A HA 0.758 5.077 4.320 -0.002 0.000 0.304 172 A C -1.173 176.156 177.584 -0.424 0.000 1.118 172 A CA -0.468 51.274 52.037 -0.492 0.000 0.757 172 A CB 1.293 19.836 19.000 -0.762 0.000 1.188 172 A HN 0.699 nan 8.150 nan 0.000 0.460 173 V N 0.124 119.866 119.914 -0.286 0.000 3.040 173 V HA 0.883 5.002 4.120 -0.002 0.000 0.312 173 V C -0.486 175.493 176.094 -0.191 0.000 1.115 173 V CA -1.048 61.121 62.300 -0.218 0.000 0.998 173 V CB 1.842 33.588 31.823 -0.129 0.000 1.042 173 V HN 0.934 nan 8.190 nan 0.000 0.433 174 M N 5.281 124.793 119.600 -0.147 0.000 2.129 174 M HA 0.649 5.129 4.480 -0.002 0.000 0.348 174 M C -2.746 173.525 176.300 -0.049 0.000 1.116 174 M CA -2.327 52.912 55.300 -0.101 0.000 1.022 174 M CB 1.708 34.262 32.600 -0.078 0.000 1.599 174 M HN 0.620 nan 8.290 nan 0.000 0.449 175 P HA 0.181 nan 4.420 nan 0.000 0.286 175 P C -1.025 176.270 177.300 -0.007 0.000 1.269 175 P CA -0.026 63.059 63.100 -0.025 0.000 0.787 175 P CB 0.896 32.577 31.700 -0.031 0.000 0.920 176 Q N 0.879 120.681 119.800 0.004 0.000 2.402 176 Q HA 0.079 4.418 4.340 -0.002 0.000 0.206 176 Q C 0.768 176.772 176.000 0.007 0.000 0.919 176 Q CA 0.839 56.650 55.803 0.014 0.000 0.923 176 Q CB 0.333 29.085 28.738 0.024 0.000 1.048 176 Q HN 0.627 nan 8.270 nan 0.000 0.515 177 T N -4.025 110.529 114.554 -0.001 0.000 2.841 177 T HA 0.331 4.680 4.350 -0.002 0.000 0.296 177 T C 0.307 175.001 174.700 -0.011 0.000 1.166 177 T CA -0.928 61.170 62.100 -0.004 0.000 1.007 177 T CB 1.825 70.691 68.868 -0.003 0.000 1.253 177 T HN -0.166 nan 8.240 nan 0.000 0.511 178 K N 0.380 120.773 120.400 -0.012 0.000 2.097 178 K HA 0.001 4.320 4.320 -0.002 0.000 0.206 178 K C 2.537 179.122 176.600 -0.025 0.000 1.049 178 K CA 1.326 57.603 56.287 -0.018 0.000 0.933 178 K CB -0.591 31.901 32.500 -0.014 0.000 0.717 178 K HN 0.681 nan 8.250 nan 0.000 0.442 179 A N 2.093 124.902 122.820 -0.020 0.000 1.940 179 A HA -0.230 4.090 4.320 -0.002 0.000 0.219 179 A C 1.545 179.112 177.584 -0.028 0.000 1.176 179 A CA 1.964 53.987 52.037 -0.023 0.000 0.631 179 A CB -0.438 18.553 19.000 -0.014 0.000 0.814 179 A HN 0.192 nan 8.150 nan 0.000 0.446 180 D N -0.304 120.081 120.400 -0.025 0.000 2.178 180 D HA -0.095 4.544 4.640 -0.002 0.000 0.201 180 D C 2.008 178.282 176.300 -0.044 0.000 0.980 180 D CA 1.289 55.272 54.000 -0.029 0.000 0.842 180 D CB -0.346 40.440 40.800 -0.022 0.000 0.948 180 D HN 0.258 nan 8.370 nan 0.000 0.472 181 V N 1.020 120.905 119.914 -0.049 0.000 2.343 181 V HA -0.207 3.912 4.120 -0.002 0.000 0.247 181 V C 2.575 178.616 176.094 -0.088 0.000 1.051 181 V CA 1.108 63.368 62.300 -0.066 0.000 1.036 181 V CB -0.429 31.357 31.823 -0.063 0.000 0.654 181 V HN 0.221 nan 8.190 nan 0.000 0.451 182 L N -0.447 120.726 121.223 -0.083 0.000 2.141 182 L HA -0.128 4.211 4.340 -0.002 0.000 0.209 182 L C 2.584 179.405 176.870 -0.080 0.000 1.094 182 L CA 1.580 56.360 54.840 -0.099 0.000 0.763 182 L CB -1.052 40.961 42.059 -0.076 0.000 0.908 182 L HN 0.343 nan 8.230 nan 0.000 0.437 183 T N 0.572 115.093 114.554 -0.055 0.000 2.746 183 T HA -0.169 4.180 4.350 -0.002 0.000 0.267 183 T C 1.934 176.607 174.700 -0.044 0.000 1.039 183 T CA 1.044 63.120 62.100 -0.039 0.000 1.142 183 T CB -0.180 68.672 68.868 -0.027 0.000 0.866 183 T HN 0.173 nan 8.240 nan 0.000 0.444 184 L N 1.004 122.193 121.223 -0.057 0.000 2.046 184 L HA -0.017 4.323 4.340 -0.002 0.000 0.208 184 L C 2.180 179.010 176.870 -0.066 0.000 1.077 184 L CA 1.794 56.598 54.840 -0.060 0.000 0.747 184 L CB -1.016 41.000 42.059 -0.071 0.000 0.896 184 L HN 0.333 nan 8.230 nan 0.000 0.432 185 L N -0.570 120.587 121.223 -0.110 0.000 2.093 185 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 185 L C 2.472 179.287 176.870 -0.092 0.000 1.085 185 L CA 1.467 56.210 54.840 -0.160 0.000 0.755 185 L CB -0.781 41.065 42.059 -0.356 0.000 0.904 185 L HN 0.250 nan 8.230 nan 0.000 0.435 186 T N -0.081 114.433 114.554 -0.068 0.000 2.708 186 T HA -0.179 4.170 4.350 -0.002 0.000 0.266 186 T C 2.017 176.727 174.700 0.016 0.000 1.037 186 T CA 1.402 63.493 62.100 -0.016 0.000 1.146 186 T CB -0.212 68.647 68.868 -0.014 0.000 0.865 186 T HN 0.448 nan 8.240 nan 0.000 0.435 187 A N 1.158 123.984 122.820 0.009 0.000 1.933 187 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 187 A C 2.539 180.150 177.584 0.045 0.000 1.175 187 A CA 2.075 54.130 52.037 0.030 0.000 0.628 187 A CB -1.190 17.817 19.000 0.013 0.000 0.814 187 A HN 0.483 nan 8.150 nan 0.000 0.444 188 T N -0.393 114.180 114.554 0.031 0.000 2.708 188 T HA -0.113 4.236 4.350 -0.002 0.000 0.266 188 T C 1.894 176.641 174.700 0.079 0.000 1.037 188 T CA 1.607 63.738 62.100 0.052 0.000 1.146 188 T CB -0.438 68.459 68.868 0.048 0.000 0.865 188 T HN 0.159 nan 8.240 nan 0.000 0.435 189 V N 1.426 121.395 119.914 0.091 0.000 2.295 189 V HA -0.172 3.947 4.120 -0.002 0.000 0.246 189 V C 2.550 178.682 176.094 0.063 0.000 1.049 189 V CA 1.942 64.306 62.300 0.106 0.000 1.024 189 V CB -0.593 31.318 31.823 0.147 0.000 0.648 189 V HN 0.557 nan 8.190 nan 0.000 0.447 190 E N -0.378 119.859 120.200 0.062 0.000 2.085 190 E HA -0.317 4.032 4.350 -0.002 0.000 0.194 190 E C 2.160 178.802 176.600 0.070 0.000 0.994 190 E CA 1.961 58.393 56.400 0.053 0.000 0.801 190 E CB -0.157 29.602 29.700 0.097 0.000 0.743 190 E HN 0.472 nan 8.360 nan 0.000 0.453 191 M N 0.906 120.583 119.600 0.129 0.000 2.067 191 M HA -0.194 4.285 4.480 -0.002 0.000 0.260 191 M C 2.258 178.615 176.300 0.095 0.000 1.069 191 M CA 1.735 57.140 55.300 0.175 0.000 1.117 191 M CB -0.312 32.369 32.600 0.134 0.000 1.334 191 M HN 0.067 nan 8.290 nan 0.000 0.407 192 Q N 0.226 120.063 119.800 0.062 0.000 2.124 192 Q HA -0.207 4.132 4.340 -0.002 0.000 0.202 192 Q C 1.774 177.776 176.000 0.004 0.000 0.977 192 Q CA 2.043 57.870 55.803 0.041 0.000 0.850 192 Q CB -0.237 28.530 28.738 0.049 0.000 0.901 192 Q HN 0.731 nan 8.270 nan 0.000 0.429 193 E N -0.569 119.619 120.200 -0.021 0.000 2.076 193 E HA -0.066 4.283 4.350 -0.002 0.000 0.190 193 E C 2.118 178.637 176.600 -0.134 0.000 0.979 193 E CA 0.653 57.017 56.400 -0.060 0.000 0.807 193 E CB 0.226 29.894 29.700 -0.053 0.000 0.761 193 E HN 0.292 nan 8.360 nan 0.000 0.454 194 R N -1.139 119.208 120.500 -0.255 0.000 2.221 194 R HA 0.101 4.440 4.340 -0.002 0.000 0.195 194 R C 1.022 176.966 176.300 -0.593 0.000 0.956 194 R CA 0.467 56.249 56.100 -0.529 0.000 1.064 194 R CB 0.449 30.193 30.300 -0.927 0.000 1.049 194 R HN 0.180 nan 8.270 nan 0.000 0.534 195 Y N -0.170 120.141 120.300 0.018 0.000 2.452 195 Y HA 0.424 4.973 4.550 -0.002 0.000 0.262 195 Y C 0.706 176.617 175.900 0.018 0.000 1.089 195 Y CA -0.872 57.238 58.100 0.018 0.000 1.262 195 Y CB 0.365 38.835 38.460 0.018 0.000 1.236 195 Y HN -0.099 nan 8.280 nan 0.000 0.512 196 A N 1.398 124.302 122.820 0.141 0.000 2.401 196 A HA 0.377 4.696 4.320 -0.002 0.000 0.259 196 A C 0.094 177.716 177.584 0.063 0.000 1.103 196 A CA 0.194 52.289 52.037 0.097 0.000 0.789 196 A CB -0.102 18.944 19.000 0.076 0.000 1.035 196 A HN 0.379 nan 8.150 nan 0.000 0.491 197 D N 1.053 121.488 120.400 0.058 0.000 2.623 197 D HA 0.173 4.812 4.640 -0.002 0.000 0.252 197 D C 0.208 176.528 176.300 0.034 0.000 1.294 197 D CA -0.264 53.760 54.000 0.040 0.000 0.824 197 D CB -0.074 40.750 40.800 0.040 0.000 1.070 197 D HN 0.688 nan 8.370 nan 0.000 0.487 198 R N -1.760 118.763 120.500 0.039 0.000 2.728 198 R HA 0.578 4.917 4.340 -0.002 0.000 0.274 198 R C -3.383 172.940 176.300 0.040 0.000 1.030 198 R CA -1.533 54.588 56.100 0.036 0.000 0.876 198 R CB -0.150 30.174 30.300 0.040 0.000 1.259 198 R HN -0.283 nan 8.270 nan 0.000 0.468 199 P HA 0.239 nan 4.420 nan 0.000 0.272 199 P C -0.466 176.862 177.300 0.048 0.000 1.223 199 P CA -0.387 62.737 63.100 0.040 0.000 0.784 199 P CB 0.457 32.179 31.700 0.037 0.000 0.923 200 I N -1.692 118.907 120.570 0.049 0.000 2.892 200 I HA 0.641 4.810 4.170 -0.002 0.000 0.306 200 I C -1.003 175.146 176.117 0.054 0.000 1.078 200 I CA -1.383 59.948 61.300 0.051 0.000 1.032 200 I CB 2.271 40.300 38.000 0.049 0.000 1.229 200 I HN 0.089 nan 8.210 nan 0.000 0.435 201 I N 3.249 123.853 120.570 0.056 0.000 2.418 201 I HA 0.483 4.653 4.170 -0.002 0.000 0.287 201 I C -0.350 175.791 176.117 0.040 0.000 1.008 201 I CA -0.285 61.056 61.300 0.068 0.000 1.104 201 I CB 2.195 40.260 38.000 0.108 0.000 1.264 201 I HN 0.826 nan 8.210 nan 0.000 0.438 202 T N 4.936 119.511 114.554 0.035 0.000 2.903 202 T HA 0.860 5.209 4.350 -0.002 0.000 0.299 202 T C -0.706 173.990 174.700 -0.007 0.000 1.093 202 T CA -0.811 61.285 62.100 -0.006 0.000 1.002 202 T CB 2.313 71.176 68.868 -0.007 0.000 1.127 202 T HN 0.537 nan 8.240 nan 0.000 0.488 203 M N 0.367 119.934 119.600 -0.056 0.000 2.426 203 M HA 0.535 5.015 4.480 -0.002 0.000 0.289 203 M C -1.423 174.817 176.300 -0.100 0.000 1.168 203 M CA -0.702 54.563 55.300 -0.058 0.000 0.933 203 M CB 1.352 33.928 32.600 -0.041 0.000 1.750 203 M HN 0.674 nan 8.290 nan 0.000 0.494 204 S N 3.384 119.036 115.700 -0.080 0.000 2.422 204 S HA 0.686 5.155 4.470 -0.002 0.000 0.308 204 S C -0.093 174.458 174.600 -0.081 0.000 1.097 204 S CA -0.586 57.561 58.200 -0.089 0.000 1.099 204 S CB 0.419 63.576 63.200 -0.072 0.000 0.976 204 S HN 0.747 nan 8.310 nan 0.000 0.471 205 M N 3.414 122.948 119.600 -0.109 0.000 2.055 205 M HA 0.328 4.807 4.480 -0.002 0.000 0.279 205 M C 0.714 176.987 176.300 -0.045 0.000 1.236 205 M CA 0.166 55.413 55.300 -0.087 0.000 1.074 205 M CB 0.582 33.093 32.600 -0.147 0.000 1.394 205 M HN 1.067 nan 8.290 nan 0.000 0.492 206 S N -0.852 114.838 115.700 -0.017 0.000 3.860 206 S HA -0.135 4.334 4.470 -0.002 0.000 0.712 206 S C 0.182 174.782 174.600 -0.000 0.000 1.287 206 S CA 0.517 58.717 58.200 -0.000 0.000 1.330 206 S CB -0.444 62.754 63.200 -0.003 0.000 0.442 206 S HN 0.849 nan 8.310 nan 0.000 0.798 207 K N 0.609 121.013 120.400 0.005 0.000 2.103 207 K HA -0.106 4.213 4.320 -0.002 0.000 0.207 207 K C 2.322 178.922 176.600 0.000 0.000 1.048 207 K CA 2.036 58.326 56.287 0.006 0.000 0.930 207 K CB -0.813 31.692 32.500 0.008 0.000 0.716 207 K HN 0.716 nan 8.250 nan 0.000 0.444 208 T N 0.205 114.757 114.554 -0.004 0.000 2.759 208 T HA -0.125 4.224 4.350 -0.002 0.000 0.269 208 T C 1.792 176.482 174.700 -0.017 0.000 1.042 208 T CA 1.555 63.649 62.100 -0.009 0.000 1.140 208 T CB -0.253 68.609 68.868 -0.010 0.000 0.864 208 T HN 0.496 nan 8.240 nan 0.000 0.455 209 G N 0.176 108.963 108.800 -0.021 0.000 3.042 209 G HA2 0.137 4.096 3.960 -0.002 0.000 0.212 209 G HA3 0.137 4.096 3.960 -0.002 0.000 0.212 209 G C 1.445 176.332 174.900 -0.022 0.000 1.166 209 G CA -0.092 44.989 45.100 -0.032 0.000 0.767 209 G HN 0.377 nan 8.290 nan 0.000 0.546 210 V N 2.102 122.011 119.914 -0.008 0.000 2.453 210 V HA -0.248 3.871 4.120 -0.002 0.000 0.252 210 V C 2.737 178.838 176.094 0.011 0.000 1.068 210 V CA 2.229 64.533 62.300 0.006 0.000 1.070 210 V CB -0.319 31.512 31.823 0.013 0.000 0.664 210 V HN 0.608 nan 8.190 nan 0.000 0.461 211 I N -0.021 120.551 120.570 0.002 0.000 2.567 211 I HA -0.144 4.026 4.170 -0.002 0.000 0.257 211 I C 2.418 178.544 176.117 0.015 0.000 1.184 211 I CA 1.898 63.206 61.300 0.013 0.000 1.451 211 I CB -0.925 37.076 38.000 0.001 0.000 1.089 211 I HN 0.427 nan 8.210 nan 0.000 0.441 212 S N 1.559 117.252 115.700 -0.012 0.000 2.447 212 S HA -0.060 4.409 4.470 -0.002 0.000 0.233 212 S C 2.008 176.628 174.600 0.035 0.000 1.006 212 S CA 0.546 58.741 58.200 -0.008 0.000 0.957 212 S CB -0.497 62.681 63.200 -0.037 0.000 0.773 212 S HN 0.603 nan 8.310 nan 0.000 0.507 213 R N 0.153 120.678 120.500 0.041 0.000 2.280 213 R HA 0.385 4.724 4.340 -0.002 0.000 0.195 213 R C 1.560 177.899 176.300 0.065 0.000 0.935 213 R CA 0.355 56.492 56.100 0.061 0.000 1.033 213 R CB -0.145 30.192 30.300 0.062 0.000 0.964 213 R HN 0.420 nan 8.270 nan 0.000 0.489 214 L N -0.861 120.402 121.223 0.067 0.000 2.425 214 L HA 0.279 4.618 4.340 -0.002 0.000 0.215 214 L C 1.506 178.434 176.870 0.095 0.000 1.065 214 L CA 0.180 55.063 54.840 0.071 0.000 0.842 214 L CB 0.200 42.297 42.059 0.062 0.000 1.033 214 L HN 0.002 nan 8.230 nan 0.000 0.474 215 A N 0.162 123.066 122.820 0.141 0.000 2.684 215 A HA 0.392 4.711 4.320 -0.002 0.000 0.288 215 A C 1.743 179.465 177.584 0.230 0.000 1.337 215 A CA 0.371 52.535 52.037 0.213 0.000 0.946 215 A CB -0.635 18.597 19.000 0.386 0.000 1.093 215 A HN 0.314 nan 8.150 nan 0.000 0.543 216 G N -0.068 108.819 108.800 0.145 0.000 2.432 216 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.219 216 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.219 216 G C 1.257 176.203 174.900 0.077 0.000 1.135 216 G CA 1.056 46.229 45.100 0.121 0.000 0.767 216 G HN 0.656 nan 8.290 nan 0.000 0.550 217 E N -0.289 119.941 120.200 0.051 0.000 2.077 217 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 217 E C 2.581 179.156 176.600 -0.042 0.000 0.989 217 E CA 1.105 57.519 56.400 0.023 0.000 0.800 217 E CB -0.006 29.725 29.700 0.052 0.000 0.746 217 E HN 0.285 nan 8.360 nan 0.000 0.452 218 V N -0.107 119.733 119.914 -0.124 0.000 2.346 218 V HA -0.154 3.965 4.120 -0.002 0.000 0.244 218 V C 1.729 177.590 176.094 -0.388 0.000 1.037 218 V CA 1.441 63.536 62.300 -0.341 0.000 1.029 218 V CB -0.398 31.057 31.823 -0.613 0.000 0.663 218 V HN 0.265 nan 8.190 nan 0.000 0.454 219 F N 0.522 120.480 119.950 0.013 0.000 2.710 219 F HA 0.409 4.935 4.527 -0.001 0.000 0.298 219 F C 1.885 177.693 175.800 0.012 0.000 1.137 219 F CA 0.961 58.968 58.000 0.011 0.000 1.444 219 F CB -0.012 38.994 39.000 0.010 0.000 1.111 219 F HN 0.287 nan 8.300 nan 0.000 0.580 220 G N -0.780 108.098 108.800 0.132 0.000 2.229 220 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.189 220 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.189 220 G C 0.316 175.264 174.900 0.080 0.000 1.000 220 G CA -0.012 45.142 45.100 0.090 0.000 0.663 220 G HN 0.281 nan 8.290 nan 0.000 0.493 221 S N 0.751 116.506 115.700 0.092 0.000 2.499 221 S HA 0.635 5.104 4.470 -0.002 0.000 0.275 221 S C 1.503 176.138 174.600 0.059 0.000 1.257 221 S CA 0.866 59.110 58.200 0.073 0.000 1.050 221 S CB 1.153 64.400 63.200 0.078 0.000 0.937 221 S HN 1.446 nan 8.310 nan 0.000 0.490 222 A N 4.029 126.878 122.820 0.048 0.000 2.169 222 A HA 0.628 4.947 4.320 -0.002 0.000 0.212 222 A C 0.860 178.456 177.584 0.021 0.000 1.153 222 A CA 0.632 52.689 52.037 0.033 0.000 0.756 222 A CB -0.242 18.777 19.000 0.032 0.000 0.813 222 A HN 1.196 nan 8.150 nan 0.000 0.471 223 A N -2.145 120.691 122.820 0.026 0.000 2.609 223 A HA 0.717 5.036 4.320 -0.002 0.000 0.291 223 A C -0.489 177.107 177.584 0.019 0.000 1.096 223 A CA 0.144 52.178 52.037 -0.006 0.000 0.684 223 A CB 0.958 19.933 19.000 -0.042 0.000 1.282 223 A HN 0.521 nan 8.150 nan 0.000 0.412 224 T N -0.142 114.395 114.554 -0.027 0.000 2.982 224 T HA 0.632 4.981 4.350 -0.002 0.000 0.321 224 T C -1.826 172.866 174.700 -0.013 0.000 1.229 224 T CA -0.266 61.868 62.100 0.057 0.000 1.044 224 T CB 0.415 69.321 68.868 0.062 0.000 1.184 224 T HN 0.494 nan 8.240 nan 0.000 0.477 225 F N 2.124 122.091 119.950 0.029 0.000 2.404 225 F HA 0.724 5.251 4.527 -0.002 0.000 0.339 225 F C 1.133 176.943 175.800 0.016 0.000 1.105 225 F CA 0.005 58.021 58.000 0.026 0.000 1.087 225 F CB 1.960 40.979 39.000 0.031 0.000 1.143 225 F HN 0.757 nan 8.300 nan 0.000 0.491 226 G N 0.474 109.368 108.800 0.156 0.000 2.630 226 G HA2 0.720 4.679 3.960 -0.002 0.000 0.296 226 G HA3 0.720 4.679 3.960 -0.002 0.000 0.296 226 G C -1.834 173.101 174.900 0.060 0.000 1.285 226 G CA -1.003 44.149 45.100 0.087 0.000 0.958 226 G HN 0.831 nan 8.290 nan 0.000 0.479 227 A N -0.269 122.563 122.820 0.021 0.000 2.317 227 A HA 0.675 4.994 4.320 -0.002 0.000 0.327 227 A C 0.693 178.228 177.584 -0.082 0.000 1.178 227 A CA -0.506 51.523 52.037 -0.013 0.000 0.817 227 A CB 1.567 20.572 19.000 0.009 0.000 1.189 227 A HN 0.699 nan 8.150 nan 0.000 0.489 228 V N 2.568 122.377 119.914 -0.174 0.000 2.365 228 V HA -0.029 4.090 4.120 -0.002 0.000 0.232 228 V C 2.074 178.094 176.094 -0.124 0.000 1.065 228 V CA 1.829 63.966 62.300 -0.271 0.000 1.054 228 V CB -0.612 30.760 31.823 -0.751 0.000 0.685 228 V HN 0.956 nan 8.190 nan 0.000 0.480 229 K N 0.253 120.614 120.400 -0.066 0.000 2.329 229 K HA 0.195 4.514 4.320 -0.002 0.000 0.198 229 K C 0.394 177.004 176.600 0.016 0.000 1.085 229 K CA 0.278 56.566 56.287 0.001 0.000 0.961 229 K CB 0.397 32.925 32.500 0.047 0.000 0.971 229 K HN 0.508 nan 8.250 nan 0.000 0.502 230 K N 0.050 120.467 120.400 0.028 0.000 2.477 230 K HA 0.625 4.944 4.320 -0.002 0.000 0.255 230 K C -1.290 175.328 176.600 0.029 0.000 0.952 230 K CA -0.955 55.349 56.287 0.029 0.000 0.826 230 K CB 2.190 34.711 32.500 0.035 0.000 1.331 230 K HN -0.107 nan 8.250 nan 0.000 0.437 231 A N 0.820 123.657 122.820 0.028 0.000 2.351 231 A HA 0.287 4.606 4.320 -0.002 0.000 0.257 231 A C 0.685 178.288 177.584 0.031 0.000 1.087 231 A CA -0.215 51.843 52.037 0.034 0.000 0.798 231 A CB 0.319 19.341 19.000 0.037 0.000 1.033 231 A HN 0.874 nan 8.150 nan 0.000 0.488 232 S N -0.161 115.558 115.700 0.031 0.000 2.556 232 S HA 0.555 5.024 4.470 -0.002 0.000 0.216 232 S C 0.345 174.959 174.600 0.024 0.000 0.970 232 S CA 0.374 58.580 58.200 0.010 0.000 0.912 232 S CB -0.278 62.914 63.200 -0.013 0.000 0.790 232 S HN 1.986 nan 8.310 nan 0.000 0.504 233 A N 1.103 123.951 122.820 0.045 0.000 2.599 233 A HA 0.689 5.008 4.320 -0.002 0.000 0.294 233 A C -3.388 174.247 177.584 0.085 0.000 1.055 233 A CA -1.449 50.649 52.037 0.102 0.000 0.683 233 A CB 0.159 19.195 19.000 0.060 0.000 1.278 233 A HN 0.112 nan 8.150 nan 0.000 0.412 234 P HA 0.393 nan 4.420 nan 0.000 0.268 234 P C 1.088 178.410 177.300 0.037 0.000 1.204 234 P CA 1.998 65.140 63.100 0.071 0.000 0.768 234 P CB 0.792 32.546 31.700 0.090 0.000 0.842 235 G N 1.507 110.325 108.800 0.030 0.000 2.213 235 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.236 235 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.236 235 G C 0.104 175.022 174.900 0.030 0.000 0.991 235 G CA -0.390 44.722 45.100 0.021 0.000 0.629 235 G HN 0.579 nan 8.290 nan 0.000 0.517 236 Q N 0.764 120.589 119.800 0.041 0.000 2.364 236 Q HA 0.546 4.885 4.340 -0.002 0.000 0.267 236 Q C 1.039 177.064 176.000 0.042 0.000 0.999 236 Q CA 0.574 56.410 55.803 0.056 0.000 0.886 236 Q CB 1.082 29.864 28.738 0.073 0.000 1.243 236 Q HN 0.807 nan 8.270 nan 0.000 0.415 237 I N -1.812 118.783 120.570 0.041 0.000 3.076 237 I HA 0.513 4.682 4.170 -0.002 0.000 0.313 237 I C 0.140 176.271 176.117 0.023 0.000 1.053 237 I CA -1.181 60.137 61.300 0.029 0.000 1.048 237 I CB 1.658 39.674 38.000 0.026 0.000 1.264 237 I HN 0.560 nan 8.210 nan 0.000 0.498 238 S N 1.808 117.516 115.700 0.013 0.000 2.560 238 S HA 0.024 4.493 4.470 -0.002 0.000 0.284 238 S C 0.919 175.520 174.600 0.003 0.000 1.327 238 S CA -0.183 58.018 58.200 0.001 0.000 1.055 238 S CB 1.484 64.683 63.200 -0.002 0.000 0.868 238 S HN 0.698 nan 8.310 nan 0.000 0.506 239 V N 3.528 123.436 119.914 -0.009 0.000 2.469 239 V HA -0.134 3.985 4.120 -0.002 0.000 0.251 239 V C 2.627 178.727 176.094 0.009 0.000 1.064 239 V CA 2.545 64.847 62.300 0.003 0.000 1.066 239 V CB -1.392 30.428 31.823 -0.005 0.000 0.667 239 V HN 1.077 nan 8.190 nan 0.000 0.461 240 A N -0.638 122.184 122.820 0.003 0.000 1.898 240 A HA -0.207 4.112 4.320 -0.002 0.000 0.216 240 A C 1.960 179.548 177.584 0.007 0.000 1.181 240 A CA 1.887 53.927 52.037 0.004 0.000 0.620 240 A CB -0.628 18.373 19.000 0.001 0.000 0.819 240 A HN 0.606 nan 8.150 nan 0.000 0.442 241 D N -0.515 119.890 120.400 0.009 0.000 2.144 241 D HA -0.092 4.547 4.640 -0.002 0.000 0.200 241 D C 1.822 178.132 176.300 0.017 0.000 0.978 241 D CA 0.916 54.923 54.000 0.012 0.000 0.833 241 D CB -0.332 40.476 40.800 0.013 0.000 0.961 241 D HN 0.323 nan 8.370 nan 0.000 0.470 242 L N 1.130 122.364 121.223 0.019 0.000 2.017 242 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 242 L C 2.262 179.143 176.870 0.018 0.000 1.073 242 L CA 1.650 56.504 54.840 0.023 0.000 0.745 242 L CB -0.515 41.561 42.059 0.028 0.000 0.894 242 L HN -0.175 nan 8.230 nan 0.000 0.432 243 R N -0.830 119.677 120.500 0.012 0.000 2.096 243 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 243 R C 2.080 178.384 176.300 0.007 0.000 1.127 243 R CA 2.225 58.327 56.100 0.004 0.000 0.968 243 R CB -1.083 29.216 30.300 -0.001 0.000 0.861 243 R HN 0.444 nan 8.270 nan 0.000 0.440 244 T N -0.183 114.378 114.554 0.011 0.000 2.708 244 T HA -0.096 4.253 4.350 -0.002 0.000 0.266 244 T C 1.779 176.492 174.700 0.021 0.000 1.037 244 T CA 1.676 63.784 62.100 0.014 0.000 1.146 244 T CB -0.297 68.579 68.868 0.013 0.000 0.865 244 T HN 0.040 nan 8.240 nan 0.000 0.435 245 V N 1.586 121.515 119.914 0.024 0.000 2.358 245 V HA -0.095 4.024 4.120 -0.002 0.000 0.246 245 V C 2.522 178.639 176.094 0.037 0.000 1.047 245 V CA 1.372 63.690 62.300 0.031 0.000 1.035 245 V CB -0.758 31.085 31.823 0.033 0.000 0.658 245 V HN 0.427 nan 8.190 nan 0.000 0.452 246 L N -0.205 121.038 121.223 0.032 0.000 2.042 246 L HA -0.196 4.144 4.340 -0.002 0.000 0.210 246 L C 2.655 179.557 176.870 0.053 0.000 1.076 246 L CA 2.069 56.930 54.840 0.035 0.000 0.749 246 L CB -1.116 40.948 42.059 0.009 0.000 0.893 246 L HN 0.362 nan 8.230 nan 0.000 0.432 247 T N 0.181 114.759 114.554 0.039 0.000 2.746 247 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 247 T C 1.931 176.681 174.700 0.083 0.000 1.039 247 T CA 1.321 63.458 62.100 0.062 0.000 1.142 247 T CB -0.203 68.684 68.868 0.031 0.000 0.866 247 T HN 0.187 nan 8.240 nan 0.000 0.444 248 I N 0.760 121.362 120.570 0.054 0.000 2.163 248 I HA -0.148 4.021 4.170 -0.002 0.000 0.243 248 I C 2.228 178.373 176.117 0.046 0.000 1.085 248 I CA 1.297 62.623 61.300 0.042 0.000 1.347 248 I CB -0.374 37.644 38.000 0.030 0.000 1.044 248 I HN 0.205 nan 8.210 nan 0.000 0.408 249 L N -0.425 120.832 121.223 0.057 0.000 2.141 249 L HA -0.231 4.108 4.340 -0.002 0.000 0.209 249 L C 2.603 179.512 176.870 0.065 0.000 1.094 249 L CA 1.200 56.071 54.840 0.051 0.000 0.763 249 L CB -0.785 41.307 42.059 0.056 0.000 0.908 249 L HN 0.332 nan 8.230 nan 0.000 0.437 250 H N 0.200 119.266 119.070 -0.007 0.000 2.428 250 H HA -0.078 4.476 4.556 -0.002 0.000 0.296 250 H C 1.885 177.206 175.328 -0.013 0.000 1.062 250 H CA 1.329 57.370 56.048 -0.012 0.000 1.350 250 H CB 0.314 30.071 29.762 -0.009 0.000 1.403 250 H HN 0.322 nan 8.280 nan 0.000 0.533 251 Q N -0.278 119.515 119.800 -0.013 0.000 2.282 251 Q HA 0.333 4.672 4.340 -0.002 0.000 0.206 251 Q C 0.472 176.442 176.000 -0.050 0.000 0.878 251 Q CA 0.033 55.801 55.803 -0.059 0.000 0.944 251 Q CB 1.126 29.871 28.738 0.012 0.000 1.100 251 Q HN 0.398 nan 8.270 nan 0.000 0.509 252 A N 0.000 122.797 122.820 -0.038 0.000 2.254 252 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 252 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 252 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486