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 1npy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MINKDTQLCM SLSGRPSNFG TTFHNYLYDK LGLNFIYKAF TTQDIEHAIK DATA SEQUENCE GVRALGIRGC AVSMPFKETC MPFLDEIHPS AQAIESVNTI VNDNGFLRAY DATA SEQUENCE NTDYIAIVKL IEKYHLNKNA KVIVHGSGGM AKAVVAAFKN SGFEKLKIYA DATA SEQUENCE RNVKTGQYLA ALYGYAYINS LENQQADILV NVTSIGMKGG KEEMDLAFPK DATA SEQUENCE AFIDNASVAF DVVAMPVETP FIRYAQARGK QTISGAAVIV LQAVEQFELY DATA SEQUENCE THQRPSDELI AEAAAFART VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 I N 3.167 123.749 120.570 0.021 0.000 2.648 2 I HA 0.254 4.419 4.170 -0.009 0.000 0.284 2 I C 0.346 176.461 176.117 -0.002 0.000 1.153 2 I CA 0.151 61.457 61.300 0.010 0.000 1.426 2 I CB 0.471 38.480 38.000 0.014 0.000 1.381 2 I HN 0.828 nan 8.210 nan 0.000 0.571 3 N N 4.096 122.787 118.700 -0.016 0.000 2.761 3 N HA 0.294 5.028 4.740 -0.009 0.000 0.283 3 N C 0.186 175.676 175.510 -0.035 0.000 1.377 3 N CA -1.126 51.912 53.050 -0.020 0.000 0.791 3 N CB 0.601 39.077 38.487 -0.018 0.000 1.540 3 N HN 0.511 nan 8.380 nan 0.000 0.539 4 K N -1.335 119.045 120.400 -0.033 0.000 2.281 4 K HA -0.105 4.210 4.320 -0.009 0.000 0.203 4 K C -0.386 176.178 176.600 -0.061 0.000 1.046 4 K CA 1.426 57.688 56.287 -0.042 0.000 0.938 4 K CB -0.211 32.269 32.500 -0.033 0.000 0.737 4 K HN 0.462 nan 8.250 nan 0.000 0.458 5 D N 1.178 121.540 120.400 -0.064 0.000 2.349 5 D HA 0.017 4.651 4.640 -0.009 0.000 0.214 5 D C -0.178 176.041 176.300 -0.134 0.000 1.063 5 D CA 0.318 54.267 54.000 -0.085 0.000 0.847 5 D CB 0.332 41.096 40.800 -0.062 0.000 0.933 5 D HN 0.137 nan 8.370 nan 0.000 0.513 6 T N 1.884 116.361 114.554 -0.128 0.000 2.902 6 T HA 0.072 4.416 4.350 -0.009 0.000 0.301 6 T C 0.493 175.019 174.700 -0.291 0.000 1.012 6 T CA 0.094 62.084 62.100 -0.183 0.000 1.151 6 T CB 0.861 69.662 68.868 -0.110 0.000 0.946 6 T HN -0.009 nan 8.240 nan 0.000 0.542 7 Q N 1.688 121.162 119.800 -0.544 0.000 2.261 7 Q HA 0.505 4.839 4.340 -0.009 0.000 0.252 7 Q C -0.566 175.128 176.000 -0.510 0.000 0.915 7 Q CA -0.712 54.683 55.803 -0.680 0.000 0.915 7 Q CB 1.054 29.036 28.738 -1.260 0.000 1.204 7 Q HN 0.437 nan 8.270 nan 0.000 0.421 8 L N 2.525 123.560 121.223 -0.313 0.000 2.275 8 L HA 0.436 4.770 4.340 -0.009 0.000 0.288 8 L C -1.323 175.431 176.870 -0.193 0.000 1.046 8 L CA -0.131 54.605 54.840 -0.174 0.000 0.805 8 L CB 0.786 42.780 42.059 -0.108 0.000 1.193 8 L HN 0.758 nan 8.230 nan 0.000 0.426 9 C N 5.974 125.207 119.300 -0.112 0.000 2.562 9 C HA 0.900 5.354 4.460 -0.009 0.000 0.332 9 C C 0.182 174.845 174.990 -0.546 0.000 1.201 9 C CA -0.725 58.136 59.018 -0.262 0.000 1.803 9 C CB 1.340 29.054 27.740 -0.043 0.000 2.328 9 C HN 0.998 nan 8.230 nan 0.000 0.500 10 M N 0.933 120.098 119.600 -0.725 0.000 3.008 10 M HA 0.743 5.217 4.480 -0.009 0.000 0.271 10 M C -0.946 175.108 176.300 -0.409 0.000 1.265 10 M CA -0.268 54.630 55.300 -0.671 0.000 0.817 10 M CB 1.877 34.364 32.600 -0.188 0.000 1.638 10 M HN 0.611 nan 8.290 nan 0.000 0.479 11 S N 0.295 115.955 115.700 -0.066 0.000 2.595 11 S HA 0.882 5.347 4.470 -0.009 0.000 0.281 11 S C -1.357 173.359 174.600 0.193 0.000 1.117 11 S CA -0.838 57.451 58.200 0.148 0.000 0.873 11 S CB 2.088 65.474 63.200 0.309 0.000 1.108 11 S HN 0.805 nan 8.310 nan 0.000 0.477 12 L N 1.899 123.241 121.223 0.199 0.000 2.381 12 L HA 0.753 5.087 4.340 -0.009 0.000 0.274 12 L C -0.797 176.309 176.870 0.392 0.000 0.988 12 L CA -0.234 54.744 54.840 0.230 0.000 0.824 12 L CB 2.141 44.234 42.059 0.056 0.000 1.263 12 L HN 0.972 nan 8.230 nan 0.000 0.410 13 S N 0.361 116.318 115.700 0.429 0.000 2.570 13 S HA 0.379 4.843 4.470 -0.009 0.000 0.270 13 S C 0.582 175.348 174.600 0.276 0.000 1.149 13 S CA -0.258 58.138 58.200 0.326 0.000 0.837 13 S CB 1.660 64.970 63.200 0.182 0.000 1.124 13 S HN 0.724 nan 8.310 nan 0.000 0.465 14 G N 0.215 109.016 108.800 0.002 0.000 2.448 14 G HA2 0.027 3.981 3.960 -0.009 0.000 0.218 14 G HA3 0.027 3.981 3.960 -0.009 0.000 0.218 14 G C 0.282 175.208 174.900 0.043 0.000 1.135 14 G CA 0.517 45.609 45.100 -0.014 0.000 0.784 14 G HN 0.377 nan 8.290 nan 0.000 0.543 15 R N 0.603 121.129 120.500 0.043 0.000 2.629 15 R HA 0.317 4.651 4.340 -0.009 0.000 0.275 15 R C -2.847 173.497 176.300 0.074 0.000 1.719 15 R CA -1.979 54.150 56.100 0.049 0.000 1.472 15 R CB 0.793 31.106 30.300 0.021 0.000 1.237 15 R HN 0.098 nan 8.270 nan 0.000 0.589 16 P HA 0.029 nan 4.420 nan 0.000 0.266 16 P C 0.048 177.409 177.300 0.101 0.000 1.195 16 P CA 0.181 63.352 63.100 0.117 0.000 0.768 16 P CB 0.819 32.587 31.700 0.113 0.000 0.838 17 S N 1.666 117.443 115.700 0.129 0.000 2.718 17 S HA 0.295 4.760 4.470 -0.009 0.000 0.300 17 S C 0.825 175.514 174.600 0.148 0.000 1.117 17 S CA -0.667 57.609 58.200 0.128 0.000 1.002 17 S CB 0.671 63.956 63.200 0.141 0.000 1.092 17 S HN 0.271 nan 8.310 nan 0.000 0.542 18 N N 0.628 119.405 118.700 0.129 0.000 2.336 18 N HA 0.096 4.830 4.740 -0.009 0.000 0.189 18 N C 0.981 176.563 175.510 0.120 0.000 1.113 18 N CA 0.104 53.219 53.050 0.109 0.000 0.858 18 N CB -0.338 38.181 38.487 0.053 0.000 0.970 18 N HN 0.680 nan 8.380 nan 0.000 0.471 19 F N 1.630 121.608 119.950 0.046 0.000 2.046 19 F HA -0.099 4.421 4.527 -0.011 0.000 0.297 19 F C 2.213 178.054 175.800 0.068 0.000 1.123 19 F CA 2.016 60.029 58.000 0.023 0.000 1.199 19 F CB -0.665 38.322 39.000 -0.022 0.000 0.972 19 F HN -0.015 nan 8.300 nan 0.000 0.474 20 G N -1.153 107.695 108.800 0.080 0.000 2.402 20 G HA2 -0.203 3.752 3.960 -0.009 0.000 0.216 20 G HA3 -0.203 3.752 3.960 -0.009 0.000 0.216 20 G C 1.596 176.394 174.900 -0.170 0.000 1.162 20 G CA 1.240 46.322 45.100 -0.030 0.000 0.777 20 G HN 0.420 nan 8.290 nan 0.000 0.539 21 T N 1.034 115.631 114.554 0.072 0.000 2.720 21 T HA -0.133 4.211 4.350 -0.009 0.000 0.268 21 T C 2.618 177.373 174.700 0.091 0.000 1.037 21 T CA 1.822 64.041 62.100 0.197 0.000 1.144 21 T CB -0.472 68.544 68.868 0.246 0.000 0.864 21 T HN 0.296 nan 8.240 nan 0.000 0.444 22 T N 1.487 116.044 114.554 0.005 0.000 2.737 22 T HA 0.006 4.350 4.350 -0.009 0.000 0.265 22 T C 1.543 176.282 174.700 0.065 0.000 1.038 22 T CA 0.935 63.043 62.100 0.013 0.000 1.144 22 T CB -0.470 68.317 68.868 -0.136 0.000 0.866 22 T HN 0.352 nan 8.240 nan 0.000 0.434 23 F N 1.357 121.098 119.950 -0.347 0.000 2.084 23 F HA -0.084 4.438 4.527 -0.008 0.000 0.296 23 F C 2.366 177.951 175.800 -0.359 0.000 1.111 23 F CA 1.527 59.255 58.000 -0.454 0.000 1.224 23 F CB -0.390 38.036 39.000 -0.957 0.000 0.991 23 F HN 0.225 nan 8.300 nan 0.000 0.471 24 H N -0.448 118.465 119.070 -0.262 0.000 2.357 24 H HA -0.085 4.465 4.556 -0.010 0.000 0.301 24 H C 1.916 176.858 175.328 -0.644 0.000 1.082 24 H CA 2.116 57.896 56.048 -0.448 0.000 1.342 24 H CB -0.582 28.885 29.762 -0.492 0.000 1.389 24 H HN 0.337 nan 8.280 nan 0.000 0.511 25 N N -0.547 118.090 118.700 -0.104 0.000 2.166 25 N HA -0.200 4.535 4.740 -0.009 0.000 0.186 25 N C 1.412 176.954 175.510 0.052 0.000 1.019 25 N CA 0.900 54.008 53.050 0.097 0.000 0.856 25 N CB -0.163 38.479 38.487 0.258 0.000 0.993 25 N HN 0.299 nan 8.380 nan 0.000 0.426 26 Y N 1.503 121.727 120.300 -0.127 0.000 2.128 26 Y HA -0.163 4.381 4.550 -0.009 0.000 0.284 26 Y C 1.815 177.535 175.900 -0.300 0.000 1.154 26 Y CA 1.449 59.397 58.100 -0.252 0.000 1.149 26 Y CB -0.242 38.008 38.460 -0.350 0.000 0.976 26 Y HN 0.016 nan 8.280 nan 0.000 0.505 27 L N -1.381 119.656 121.223 -0.310 0.000 2.093 27 L HA -0.247 4.087 4.340 -0.009 0.000 0.208 27 L C 2.204 179.026 176.870 -0.080 0.000 1.085 27 L CA 1.035 55.638 54.840 -0.395 0.000 0.755 27 L CB -0.824 40.741 42.059 -0.824 0.000 0.904 27 L HN 0.237 nan 8.230 nan 0.000 0.435 28 Y N 0.067 120.446 120.300 0.132 0.000 2.165 28 Y HA -0.317 4.227 4.550 -0.010 0.000 0.286 28 Y C 2.410 178.318 175.900 0.014 0.000 1.155 28 Y CA 1.345 59.524 58.100 0.131 0.000 1.164 28 Y CB -1.012 37.559 38.460 0.185 0.000 0.978 28 Y HN 0.293 nan 8.280 nan 0.000 0.513 29 D N -0.115 120.336 120.400 0.085 0.000 2.084 29 D HA -0.154 4.480 4.640 -0.009 0.000 0.194 29 D C 1.953 178.172 176.300 -0.136 0.000 0.990 29 D CA 1.514 55.485 54.000 -0.047 0.000 0.826 29 D CB 0.093 40.811 40.800 -0.137 0.000 0.971 29 D HN -0.028 nan 8.370 nan 0.000 0.453 30 K N -0.155 120.078 120.400 -0.279 0.000 2.147 30 K HA -0.024 4.290 4.320 -0.009 0.000 0.205 30 K C 1.953 178.471 176.600 -0.136 0.000 1.049 30 K CA 0.540 56.656 56.287 -0.284 0.000 0.936 30 K CB -0.184 32.056 32.500 -0.432 0.000 0.722 30 K HN 0.364 nan 8.250 nan 0.000 0.446 31 L N -0.060 121.128 121.223 -0.058 0.000 2.607 31 L HA 0.120 4.455 4.340 -0.009 0.000 0.228 31 L C 0.690 177.583 176.870 0.039 0.000 1.123 31 L CA 0.175 55.021 54.840 0.010 0.000 0.890 31 L CB -0.115 41.994 42.059 0.085 0.000 1.103 31 L HN 0.309 nan 8.230 nan 0.000 0.468 32 G N 1.361 110.182 108.800 0.035 0.000 2.221 32 G HA2 -0.288 3.667 3.960 -0.009 0.000 0.265 32 G HA3 -0.288 3.667 3.960 -0.009 0.000 0.265 32 G C -0.050 174.897 174.900 0.077 0.000 1.041 32 G CA -0.009 45.117 45.100 0.044 0.000 0.807 32 G HN 0.248 nan 8.290 nan 0.000 0.502 33 L N -0.070 121.223 121.223 0.117 0.000 2.289 33 L HA 0.378 4.713 4.340 -0.009 0.000 0.285 33 L C 0.699 177.670 176.870 0.167 0.000 1.049 33 L CA -1.015 53.906 54.840 0.135 0.000 0.804 33 L CB 1.331 43.422 42.059 0.053 0.000 1.195 33 L HN 0.122 nan 8.230 nan 0.000 0.428 34 N N 3.220 122.037 118.700 0.194 0.000 3.124 34 N HA 0.246 4.981 4.740 -0.009 0.000 0.284 34 N C -1.488 174.025 175.510 0.005 0.000 1.209 34 N CA 0.208 53.311 53.050 0.088 0.000 1.149 34 N CB -0.394 38.107 38.487 0.022 0.000 1.434 34 N HN 0.234 nan 8.380 nan 0.000 0.529 35 F N 0.942 120.693 119.950 -0.330 0.000 2.601 35 F HA 0.528 5.049 4.527 -0.010 0.000 0.309 35 F C 0.092 175.630 175.800 -0.437 0.000 1.089 35 F CA -1.095 56.539 58.000 -0.609 0.000 0.940 35 F CB 1.367 39.502 39.000 -1.442 0.000 1.273 35 F HN 0.038 nan 8.300 nan 0.000 0.450 36 I N -0.225 120.328 120.570 -0.029 0.000 2.828 36 I HA 0.640 4.805 4.170 -0.009 0.000 0.302 36 I C -2.103 174.285 176.117 0.452 0.000 1.101 36 I CA -1.113 60.356 61.300 0.282 0.000 1.031 36 I CB 2.743 40.847 38.000 0.173 0.000 1.231 36 I HN 0.592 nan 8.210 nan 0.000 0.427 37 Y N 3.102 123.667 120.300 0.441 0.000 2.409 37 Y HA 0.651 5.194 4.550 -0.011 0.000 0.343 37 Y C -0.888 175.139 175.900 0.211 0.000 0.973 37 Y CA -0.558 57.748 58.100 0.343 0.000 1.064 37 Y CB 1.789 40.469 38.460 0.368 0.000 1.207 37 Y HN 0.683 nan 8.280 nan 0.000 0.452 38 K N 3.879 124.319 120.400 0.068 0.000 2.523 38 K HA 0.775 5.090 4.320 -0.009 0.000 0.257 38 K C -1.583 175.008 176.600 -0.016 0.000 0.932 38 K CA -0.858 55.461 56.287 0.053 0.000 0.812 38 K CB 1.667 34.076 32.500 -0.151 0.000 1.326 38 K HN 0.759 nan 8.250 nan 0.000 0.433 39 A N 3.384 126.237 122.820 0.054 0.000 2.388 39 A HA 0.602 4.916 4.320 -0.009 0.000 0.257 39 A C -1.040 176.487 177.584 -0.096 0.000 1.095 39 A CA 0.010 52.109 52.037 0.103 0.000 0.791 39 A CB -0.114 18.987 19.000 0.168 0.000 1.029 39 A HN 0.553 nan 8.150 nan 0.000 0.489 40 F N -0.376 119.601 119.950 0.044 0.000 2.631 40 F HA 0.695 5.214 4.527 -0.014 0.000 0.328 40 F C 0.692 176.534 175.800 0.070 0.000 1.067 40 F CA -0.369 57.651 58.000 0.033 0.000 0.969 40 F CB 2.585 41.577 39.000 -0.014 0.000 1.332 40 F HN 0.602 nan 8.300 nan 0.000 0.490 41 T N -0.637 114.084 114.554 0.278 0.000 2.864 41 T HA 0.698 5.042 4.350 -0.009 0.000 0.289 41 T C -1.292 173.508 174.700 0.165 0.000 1.082 41 T CA -0.302 61.938 62.100 0.232 0.000 1.009 41 T CB 1.894 70.879 68.868 0.195 0.000 1.234 41 T HN 0.779 nan 8.240 nan 0.000 0.526 42 T N 0.614 115.264 114.554 0.159 0.000 2.830 42 T HA 0.385 4.730 4.350 -0.009 0.000 0.322 42 T C -1.032 173.756 174.700 0.147 0.000 1.501 42 T CA -0.410 61.725 62.100 0.057 0.000 1.036 42 T CB 1.809 70.595 68.868 -0.137 0.000 1.379 42 T HN 0.598 nan 8.240 nan 0.000 0.493 43 Q N 1.125 120.979 119.800 0.089 0.000 2.179 43 Q HA 0.250 4.585 4.340 -0.009 0.000 0.213 43 Q C -0.861 175.179 176.000 0.067 0.000 0.833 43 Q CA -0.148 55.727 55.803 0.119 0.000 0.990 43 Q CB 0.687 29.480 28.738 0.092 0.000 1.132 43 Q HN 0.441 nan 8.270 nan 0.000 0.493 44 D N 0.557 120.949 120.400 -0.014 0.000 2.429 44 D HA 0.080 4.715 4.640 -0.009 0.000 0.255 44 D C 0.218 176.406 176.300 -0.186 0.000 1.257 44 D CA -0.321 53.650 54.000 -0.048 0.000 0.890 44 D CB 0.575 41.383 40.800 0.012 0.000 1.267 44 D HN -0.021 nan 8.370 nan 0.000 0.521 45 I N 2.284 122.708 120.570 -0.244 0.000 2.194 45 I HA -0.168 3.996 4.170 -0.009 0.000 0.246 45 I C 1.972 177.825 176.117 -0.440 0.000 1.093 45 I CA 1.723 62.793 61.300 -0.382 0.000 1.355 45 I CB -0.111 37.737 38.000 -0.253 0.000 1.046 45 I HN 0.545 nan 8.210 nan 0.000 0.413 46 E N -0.496 119.347 120.200 -0.595 0.000 2.049 46 E HA -0.301 4.043 4.350 -0.009 0.000 0.198 46 E C 2.070 178.115 176.600 -0.925 0.000 1.007 46 E CA 1.794 57.440 56.400 -1.257 0.000 0.809 46 E CB -0.268 28.706 29.700 -1.209 0.000 0.749 46 E HN 0.626 nan 8.360 nan 0.000 0.450 47 H N -0.829 118.000 119.070 -0.402 0.000 2.512 47 H HA 0.116 4.665 4.556 -0.011 0.000 0.279 47 H C 1.900 177.073 175.328 -0.259 0.000 0.999 47 H CA 0.857 56.734 56.048 -0.284 0.000 1.283 47 H CB 0.069 29.713 29.762 -0.197 0.000 1.421 47 H HN 0.316 nan 8.280 nan 0.000 0.554 48 A N 1.488 124.183 122.820 -0.209 0.000 1.877 48 A HA -0.112 4.203 4.320 -0.009 0.000 0.216 48 A C 2.327 179.770 177.584 -0.236 0.000 1.186 48 A CA 1.087 52.984 52.037 -0.233 0.000 0.620 48 A CB -0.337 18.485 19.000 -0.296 0.000 0.822 48 A HN 0.136 nan 8.150 nan 0.000 0.443 49 I N -0.101 120.314 120.570 -0.258 0.000 2.286 49 I HA -0.156 4.008 4.170 -0.009 0.000 0.245 49 I C 2.158 178.181 176.117 -0.155 0.000 1.104 49 I CA 1.466 62.658 61.300 -0.180 0.000 1.397 49 I CB -1.323 36.612 38.000 -0.108 0.000 1.072 49 I HN 0.337 nan 8.210 nan 0.000 0.417 50 K N 0.742 121.021 120.400 -0.202 0.000 2.152 50 K HA -0.116 4.198 4.320 -0.009 0.000 0.206 50 K C 2.149 178.691 176.600 -0.096 0.000 1.048 50 K CA 1.302 57.512 56.287 -0.128 0.000 0.933 50 K CB -0.453 31.968 32.500 -0.131 0.000 0.721 50 K HN 0.431 nan 8.250 nan 0.000 0.447 51 G N 0.906 109.636 108.800 -0.117 0.000 2.418 51 G HA2 -0.208 3.746 3.960 -0.009 0.000 0.217 51 G HA3 -0.208 3.746 3.960 -0.009 0.000 0.217 51 G C 1.564 176.378 174.900 -0.143 0.000 1.158 51 G CA 0.570 45.596 45.100 -0.124 0.000 0.771 51 G HN 0.086 nan 8.290 nan 0.000 0.545 52 V N 0.772 120.588 119.914 -0.163 0.000 2.287 52 V HA -0.213 3.902 4.120 -0.009 0.000 0.248 52 V C 2.812 178.836 176.094 -0.117 0.000 1.053 52 V CA 2.329 64.531 62.300 -0.165 0.000 1.027 52 V CB -0.482 31.246 31.823 -0.158 0.000 0.646 52 V HN 0.429 nan 8.190 nan 0.000 0.447 53 R N 0.138 120.585 120.500 -0.087 0.000 2.073 53 R HA -0.149 4.185 4.340 -0.009 0.000 0.234 53 R C 2.276 178.545 176.300 -0.051 0.000 1.134 53 R CA 1.754 57.821 56.100 -0.055 0.000 0.952 53 R CB -0.471 29.808 30.300 -0.035 0.000 0.850 53 R HN 0.473 nan 8.270 nan 0.000 0.433 54 A N 0.792 123.578 122.820 -0.057 0.000 1.969 54 A HA -0.056 4.258 4.320 -0.009 0.000 0.218 54 A C 2.027 179.576 177.584 -0.058 0.000 1.169 54 A CA 0.998 53.005 52.037 -0.049 0.000 0.635 54 A CB -0.250 18.722 19.000 -0.047 0.000 0.810 54 A HN 0.369 nan 8.150 nan 0.000 0.445 55 L N -1.237 119.938 121.223 -0.080 0.000 2.592 55 L HA 0.212 4.546 4.340 -0.009 0.000 0.227 55 L C 1.537 178.353 176.870 -0.091 0.000 1.127 55 L CA 0.425 55.212 54.840 -0.088 0.000 0.884 55 L CB -0.188 41.803 42.059 -0.113 0.000 1.065 55 L HN 0.543 nan 8.230 nan 0.000 0.457 56 G N 1.383 110.133 108.800 -0.084 0.000 2.221 56 G HA2 -0.291 3.663 3.960 -0.009 0.000 0.265 56 G HA3 -0.291 3.663 3.960 -0.009 0.000 0.265 56 G C 0.237 175.066 174.900 -0.118 0.000 1.041 56 G CA -0.143 44.907 45.100 -0.084 0.000 0.807 56 G HN 0.311 nan 8.290 nan 0.000 0.502 57 I N -0.406 120.080 120.570 -0.139 0.000 2.618 57 I HA 0.139 4.304 4.170 -0.009 0.000 0.284 57 I C 1.756 177.769 176.117 -0.174 0.000 1.146 57 I CA -0.413 60.779 61.300 -0.180 0.000 1.425 57 I CB 0.993 38.865 38.000 -0.212 0.000 1.383 57 I HN 0.175 nan 8.210 nan 0.000 0.562 58 R N 4.979 125.354 120.500 -0.209 0.000 2.093 58 R HA 0.126 4.461 4.340 -0.009 0.000 0.224 58 R C 0.355 176.521 176.300 -0.224 0.000 1.101 58 R CA 0.909 56.905 56.100 -0.173 0.000 0.979 58 R CB -0.061 30.135 30.300 -0.173 0.000 0.877 58 R HN 0.789 nan 8.270 nan 0.000 0.441 59 G N -1.761 106.775 108.800 -0.440 0.000 2.719 59 G HA2 0.456 4.411 3.960 -0.009 0.000 0.298 59 G HA3 0.456 4.411 3.960 -0.009 0.000 0.298 59 G C -1.793 172.743 174.900 -0.607 0.000 1.411 59 G CA -0.363 44.228 45.100 -0.847 0.000 0.991 59 G HN 0.208 nan 8.290 nan 0.000 0.509 60 C N 2.230 121.375 119.300 -0.258 0.000 2.505 60 C HA 0.807 5.261 4.460 -0.009 0.000 0.342 60 C C 0.612 175.695 174.990 0.155 0.000 1.121 60 C CA -0.064 58.905 59.018 -0.082 0.000 1.306 60 C CB -0.081 27.606 27.740 -0.088 0.000 1.897 60 C HN 1.228 nan 8.230 nan 0.000 0.446 61 A N 4.743 127.705 122.820 0.237 0.000 2.371 61 A HA 0.668 4.982 4.320 -0.009 0.000 0.257 61 A C -0.462 177.262 177.584 0.233 0.000 1.089 61 A CA -0.135 52.087 52.037 0.308 0.000 0.794 61 A CB 0.474 19.710 19.000 0.393 0.000 1.029 61 A HN 1.110 nan 8.150 nan 0.000 0.488 62 V N 2.310 122.363 119.914 0.232 0.000 2.444 62 V HA 0.525 4.640 4.120 -0.009 0.000 0.294 62 V C 0.201 176.429 176.094 0.223 0.000 1.022 62 V CA -0.360 62.080 62.300 0.233 0.000 0.850 62 V CB 1.368 33.318 31.823 0.211 0.000 0.992 62 V HN 0.956 nan 8.190 nan 0.000 0.426 63 S N 3.727 119.570 115.700 0.239 0.000 2.759 63 S HA 0.663 5.128 4.470 -0.009 0.000 0.310 63 S C -0.074 174.569 174.600 0.072 0.000 1.123 63 S CA -0.842 57.449 58.200 0.152 0.000 0.959 63 S CB 1.527 64.808 63.200 0.136 0.000 1.172 63 S HN 0.667 nan 8.310 nan 0.000 0.539 64 M N 3.278 122.868 119.600 -0.017 0.000 2.245 64 M HA 0.079 4.553 4.480 -0.009 0.000 0.335 64 M C -1.803 174.263 176.300 -0.390 0.000 1.155 64 M CA -0.518 54.696 55.300 -0.142 0.000 1.055 64 M CB 0.177 32.721 32.600 -0.093 0.000 1.670 64 M HN 0.312 nan 8.290 nan 0.000 0.447 65 P HA 0.187 nan 4.420 nan 0.000 0.250 65 P C -0.535 176.542 177.300 -0.371 0.000 1.808 65 P CA 0.182 62.988 63.100 -0.490 0.000 1.117 65 P CB -0.207 31.241 31.700 -0.421 0.000 1.602 66 F N -0.481 119.502 119.950 0.056 0.000 2.706 66 F HA 0.369 4.902 4.527 0.009 0.000 0.313 66 F C 1.870 177.710 175.800 0.066 0.000 1.096 66 F CA -0.320 57.717 58.000 0.062 0.000 1.219 66 F CB 0.046 39.085 39.000 0.065 0.000 1.051 66 F HN -0.142 nan 8.300 nan 0.000 0.568 67 K N 0.421 120.932 120.400 0.186 0.000 2.217 67 K HA -0.097 4.217 4.320 -0.009 0.000 0.202 67 K C 1.124 177.795 176.600 0.117 0.000 1.051 67 K CA 1.348 57.724 56.287 0.148 0.000 0.952 67 K CB 0.099 32.665 32.500 0.109 0.000 0.736 67 K HN 0.221 nan 8.250 nan 0.000 0.453 68 E N -0.683 119.579 120.200 0.105 0.000 2.244 68 E HA -0.060 4.284 4.350 -0.009 0.000 0.196 68 E C 1.845 178.493 176.600 0.079 0.000 0.939 68 E CA 1.123 57.568 56.400 0.075 0.000 0.884 68 E CB -0.108 29.623 29.700 0.051 0.000 0.850 68 E HN 0.279 nan 8.360 nan 0.000 0.481 69 T N -0.790 113.842 114.554 0.131 0.000 2.962 69 T HA -0.177 4.167 4.350 -0.009 0.000 0.270 69 T C 2.193 177.011 174.700 0.197 0.000 1.088 69 T CA 1.100 63.294 62.100 0.158 0.000 1.127 69 T CB -1.040 67.962 68.868 0.223 0.000 0.883 69 T HN 0.418 nan 8.240 nan 0.000 0.493 70 C N 0.789 120.207 119.300 0.197 0.000 2.432 70 C HA 0.258 4.712 4.460 -0.009 0.000 0.282 70 C C 2.600 177.658 174.990 0.113 0.000 1.388 70 C CA -0.101 59.043 59.018 0.209 0.000 1.777 70 C CB -1.597 26.232 27.740 0.148 0.000 1.882 70 C HN 0.489 nan 8.230 nan 0.000 0.520 71 M N 1.487 121.089 119.600 0.004 0.000 2.175 71 M HA -0.006 4.468 4.480 -0.009 0.000 0.264 71 M C -0.472 175.705 176.300 -0.206 0.000 1.063 71 M CA 1.836 57.095 55.300 -0.069 0.000 1.119 71 M CB -1.462 31.107 32.600 -0.051 0.000 1.377 71 M HN 0.208 nan 8.290 nan 0.000 0.415 72 P HA -0.119 nan 4.420 nan 0.000 0.223 72 P C 0.638 177.487 177.300 -0.753 0.000 1.144 72 P CA 1.212 63.917 63.100 -0.659 0.000 0.783 72 P CB -0.115 31.013 31.700 -0.954 0.000 0.771 73 F N -2.083 117.825 119.950 -0.069 0.000 2.695 73 F HA 0.217 4.736 4.527 -0.012 0.000 0.303 73 F C 1.083 176.824 175.800 -0.099 0.000 1.091 73 F CA -0.276 57.672 58.000 -0.087 0.000 1.300 73 F CB -0.466 38.473 39.000 -0.101 0.000 1.071 73 F HN -0.216 nan 8.300 nan 0.000 0.578 74 L N 0.025 121.227 121.223 -0.036 0.000 2.352 74 L HA 0.340 4.674 4.340 -0.009 0.000 0.269 74 L C 0.837 177.603 176.870 -0.173 0.000 1.034 74 L CA -0.613 54.173 54.840 -0.089 0.000 0.806 74 L CB 1.055 43.068 42.059 -0.076 0.000 1.244 74 L HN -0.087 nan 8.230 nan 0.000 0.447 75 D N 0.047 120.258 120.400 -0.315 0.000 2.277 75 D HA 0.002 4.636 4.640 -0.009 0.000 0.209 75 D C 0.230 176.278 176.300 -0.420 0.000 0.970 75 D CA 1.031 54.733 54.000 -0.496 0.000 0.874 75 D CB 0.918 41.078 40.800 -1.066 0.000 0.982 75 D HN 0.522 nan 8.370 nan 0.000 0.504 76 E N 0.723 120.726 120.200 -0.329 0.000 2.313 76 E HA 0.180 4.524 4.350 -0.009 0.000 0.280 76 E C -1.348 175.217 176.600 -0.058 0.000 0.898 76 E CA -0.432 55.899 56.400 -0.115 0.000 0.803 76 E CB 1.592 31.330 29.700 0.063 0.000 1.286 76 E HN -0.202 nan 8.360 nan 0.000 0.401 77 I N 4.863 125.386 120.570 -0.078 0.000 2.297 77 I HA 0.231 4.395 4.170 -0.009 0.000 0.291 77 I C 0.704 176.755 176.117 -0.110 0.000 1.033 77 I CA -0.325 60.929 61.300 -0.077 0.000 1.253 77 I CB 0.194 38.152 38.000 -0.070 0.000 1.396 77 I HN 0.561 nan 8.210 nan 0.000 0.476 78 H N 7.550 126.469 119.070 -0.252 0.000 2.671 78 H HA 0.107 4.657 4.556 -0.010 0.000 0.372 78 H C -1.330 173.941 175.328 -0.095 0.000 1.227 78 H CA -1.053 54.872 56.048 -0.204 0.000 1.426 78 H CB 1.100 30.599 29.762 -0.438 0.000 1.480 78 H HN 0.292 nan 8.280 nan 0.000 0.611 79 P HA -0.180 nan 4.420 nan 0.000 0.218 79 P C 1.561 178.829 177.300 -0.053 0.000 1.148 79 P CA 1.855 64.954 63.100 -0.001 0.000 0.822 79 P CB 0.127 31.857 31.700 0.049 0.000 0.784 80 S N -0.320 115.408 115.700 0.048 0.000 2.370 80 S HA -0.170 4.294 4.470 -0.009 0.000 0.226 80 S C 2.102 176.625 174.600 -0.129 0.000 1.033 80 S CA 1.379 59.552 58.200 -0.046 0.000 1.011 80 S CB -1.476 61.909 63.200 0.308 0.000 0.852 80 S HN 0.142 nan 8.310 nan 0.000 0.457 81 A N 1.370 124.185 122.820 -0.007 0.000 1.970 81 A HA 0.062 4.377 4.320 -0.009 0.000 0.216 81 A C 2.296 179.853 177.584 -0.045 0.000 1.170 81 A CA 0.919 52.954 52.037 -0.003 0.000 0.645 81 A CB -0.596 18.418 19.000 0.025 0.000 0.816 81 A HN 0.614 nan 8.150 nan 0.000 0.447 82 Q N -0.420 119.340 119.800 -0.067 0.000 2.167 82 Q HA -0.079 4.255 4.340 -0.009 0.000 0.202 82 Q C 2.288 178.244 176.000 -0.074 0.000 0.970 82 Q CA 1.168 56.934 55.803 -0.063 0.000 0.855 82 Q CB -0.364 28.336 28.738 -0.063 0.000 0.911 82 Q HN 0.678 nan 8.270 nan 0.000 0.438 83 A N 1.291 124.015 122.820 -0.160 0.000 2.019 83 A HA -0.118 4.196 4.320 -0.009 0.000 0.219 83 A C 1.849 179.428 177.584 -0.009 0.000 1.164 83 A CA 1.301 53.237 52.037 -0.170 0.000 0.644 83 A CB -0.407 18.253 19.000 -0.566 0.000 0.805 83 A HN 0.553 nan 8.150 nan 0.000 0.449 84 I N -6.442 114.117 120.570 -0.018 0.000 4.160 84 I HA 0.286 4.450 4.170 -0.009 0.000 0.325 84 I C -0.519 175.644 176.117 0.076 0.000 1.455 84 I CA -0.167 61.187 61.300 0.091 0.000 1.142 84 I CB 0.377 38.435 38.000 0.096 0.000 1.262 84 I HN -0.079 nan 8.210 nan 0.000 0.483 85 E N 1.877 122.098 120.200 0.035 0.000 2.228 85 E HA -0.228 4.116 4.350 -0.009 0.000 0.213 85 E C -0.167 176.459 176.600 0.044 0.000 1.282 85 E CA 1.034 57.453 56.400 0.030 0.000 0.707 85 E CB -1.400 28.320 29.700 0.033 0.000 1.150 85 E HN 0.651 nan 8.360 nan 0.000 0.362 86 S N -0.871 114.858 115.700 0.048 0.000 2.543 86 S HA 0.519 4.983 4.470 -0.009 0.000 0.273 86 S C -0.875 173.772 174.600 0.078 0.000 1.152 86 S CA -0.614 57.626 58.200 0.067 0.000 0.910 86 S CB 1.797 65.045 63.200 0.081 0.000 1.105 86 S HN 0.029 nan 8.310 nan 0.000 0.465 87 V N 5.371 125.340 119.914 0.093 0.000 2.459 87 V HA 0.518 4.632 4.120 -0.009 0.000 0.295 87 V C 0.476 176.657 176.094 0.146 0.000 1.029 87 V CA -0.655 61.714 62.300 0.115 0.000 0.874 87 V CB 1.734 33.616 31.823 0.099 0.000 0.985 87 V HN 0.936 nan 8.190 nan 0.000 0.438 88 N N 1.650 120.454 118.700 0.173 0.000 2.159 88 N HA 0.101 4.835 4.740 -0.009 0.000 0.217 88 N C -0.195 175.452 175.510 0.228 0.000 1.223 88 N CA -0.187 52.976 53.050 0.189 0.000 0.896 88 N CB 1.406 39.996 38.487 0.171 0.000 1.064 88 N HN 0.542 nan 8.380 nan 0.000 0.518 89 T N 1.307 116.012 114.554 0.251 0.000 3.071 89 T HA 0.502 4.847 4.350 -0.009 0.000 0.311 89 T C -0.790 174.108 174.700 0.329 0.000 1.042 89 T CA -0.442 61.847 62.100 0.316 0.000 1.028 89 T CB 1.672 70.730 68.868 0.317 0.000 1.068 89 T HN 0.050 nan 8.240 nan 0.000 0.451 90 I N 2.475 123.228 120.570 0.305 0.000 2.465 90 I HA 0.623 4.788 4.170 -0.009 0.000 0.291 90 I C -0.667 175.613 176.117 0.271 0.000 1.014 90 I CA -1.179 60.264 61.300 0.237 0.000 1.093 90 I CB 2.110 40.177 38.000 0.111 0.000 1.267 90 I HN 0.279 nan 8.210 nan 0.000 0.431 91 V N 4.542 124.629 119.914 0.288 0.000 2.409 91 V HA 0.331 4.445 4.120 -0.009 0.000 0.291 91 V C -0.215 175.977 176.094 0.164 0.000 1.020 91 V CA -0.749 61.705 62.300 0.257 0.000 0.848 91 V CB 1.718 33.739 31.823 0.331 0.000 0.990 91 V HN 0.668 nan 8.190 nan 0.000 0.430 92 N N 3.687 122.441 118.700 0.089 0.000 2.469 92 N HA 0.160 4.894 4.740 -0.009 0.000 0.239 92 N C -0.744 174.831 175.510 0.108 0.000 1.053 92 N CA -0.241 52.852 53.050 0.072 0.000 0.937 92 N CB 0.621 39.109 38.487 0.001 0.000 1.163 92 N HN 0.588 nan 8.380 nan 0.000 0.509 93 D N 3.458 123.962 120.400 0.173 0.000 2.479 93 D HA 0.148 4.782 4.640 -0.009 0.000 0.218 93 D C -0.094 176.303 176.300 0.161 0.000 1.131 93 D CA -0.183 53.926 54.000 0.183 0.000 0.916 93 D CB 0.120 41.066 40.800 0.242 0.000 1.022 93 D HN 0.497 nan 8.370 nan 0.000 0.515 94 N N 1.905 120.666 118.700 0.102 0.000 2.716 94 N HA -0.241 4.493 4.740 -0.009 0.000 0.250 94 N C 1.086 176.653 175.510 0.094 0.000 1.033 94 N CA 1.102 54.197 53.050 0.076 0.000 0.727 94 N CB -0.921 37.603 38.487 0.062 0.000 0.950 94 N HN 0.820 nan 8.380 nan 0.000 0.541 95 G N -1.007 107.850 108.800 0.095 0.000 2.194 95 G HA2 -0.323 3.632 3.960 -0.009 0.000 0.236 95 G HA3 -0.323 3.632 3.960 -0.009 0.000 0.236 95 G C -0.225 174.765 174.900 0.152 0.000 0.987 95 G CA 0.203 45.359 45.100 0.093 0.000 0.635 95 G HN 0.448 nan 8.290 nan 0.000 0.520 96 F N 2.699 122.669 119.950 0.034 0.000 2.334 96 F HA 0.681 5.204 4.527 -0.007 0.000 0.367 96 F C 0.430 176.265 175.800 0.058 0.000 1.115 96 F CA -1.195 56.833 58.000 0.045 0.000 1.116 96 F CB 0.546 39.579 39.000 0.054 0.000 1.230 96 F HN 0.013 nan 8.300 nan 0.000 0.484 97 L N 7.492 128.571 121.223 -0.241 0.000 2.283 97 L HA 0.451 4.786 4.340 -0.009 0.000 0.287 97 L C 0.001 176.749 176.870 -0.203 0.000 1.073 97 L CA -0.392 54.366 54.840 -0.137 0.000 0.822 97 L CB 0.557 42.555 42.059 -0.101 0.000 1.186 97 L HN 0.531 nan 8.230 nan 0.000 0.436 98 R N 2.819 123.310 120.500 -0.014 0.000 2.407 98 R HA 0.741 5.076 4.340 -0.009 0.000 0.303 98 R C -0.491 175.781 176.300 -0.047 0.000 0.981 98 R CA -0.589 55.503 56.100 -0.014 0.000 0.905 98 R CB 1.996 32.352 30.300 0.094 0.000 1.099 98 R HN 0.676 nan 8.270 nan 0.000 0.459 99 A N 3.243 125.944 122.820 -0.198 0.000 2.330 99 A HA 0.691 5.006 4.320 -0.009 0.000 0.327 99 A C -1.379 176.000 177.584 -0.340 0.000 1.155 99 A CA -0.501 51.470 52.037 -0.110 0.000 0.803 99 A CB 0.697 19.671 19.000 -0.044 0.000 1.208 99 A HN 0.698 nan 8.150 nan 0.000 0.477 100 Y N 0.477 120.842 120.300 0.109 0.000 2.638 100 Y HA 0.530 5.074 4.550 -0.011 0.000 0.339 100 Y C 0.150 176.123 175.900 0.122 0.000 1.084 100 Y CA -1.020 57.151 58.100 0.117 0.000 1.068 100 Y CB 1.983 40.498 38.460 0.091 0.000 1.294 100 Y HN 0.644 nan 8.280 nan 0.000 0.480 101 N N 0.570 119.454 118.700 0.307 0.000 2.573 101 N HA 0.106 4.840 4.740 -0.009 0.000 0.262 101 N C 0.135 175.807 175.510 0.269 0.000 1.029 101 N CA -0.026 53.172 53.050 0.247 0.000 0.882 101 N CB 1.457 40.057 38.487 0.188 0.000 1.204 101 N HN 0.888 nan 8.380 nan 0.000 0.519 102 T N -0.633 114.048 114.554 0.212 0.000 3.085 102 T HA 0.004 4.349 4.350 -0.009 0.000 0.263 102 T C 0.925 175.702 174.700 0.128 0.000 1.127 102 T CA 0.669 62.863 62.100 0.156 0.000 1.103 102 T CB 0.260 69.189 68.868 0.103 0.000 0.921 102 T HN 0.212 nan 8.240 nan 0.000 0.510 103 D N 0.746 121.230 120.400 0.140 0.000 2.097 103 D HA -0.080 4.554 4.640 -0.009 0.000 0.195 103 D C 1.592 177.961 176.300 0.116 0.000 0.989 103 D CA 1.184 55.249 54.000 0.109 0.000 0.827 103 D CB -0.496 40.368 40.800 0.106 0.000 0.966 103 D HN 0.519 nan 8.370 nan 0.000 0.456 104 Y N 1.638 121.973 120.300 0.058 0.000 2.128 104 Y HA -0.214 4.330 4.550 -0.010 0.000 0.284 104 Y C 2.271 178.197 175.900 0.043 0.000 1.154 104 Y CA 1.459 59.587 58.100 0.047 0.000 1.149 104 Y CB -0.447 38.053 38.460 0.066 0.000 0.976 104 Y HN -0.102 nan 8.280 nan 0.000 0.505 105 I N 0.375 120.996 120.570 0.085 0.000 2.163 105 I HA -0.366 3.798 4.170 -0.009 0.000 0.243 105 I C 2.724 178.790 176.117 -0.084 0.000 1.085 105 I CA 1.365 62.661 61.300 -0.007 0.000 1.347 105 I CB -0.878 37.192 38.000 0.117 0.000 1.044 105 I HN 0.375 nan 8.210 nan 0.000 0.408 106 A N 0.893 123.694 122.820 -0.031 0.000 1.940 106 A HA -0.177 4.137 4.320 -0.009 0.000 0.219 106 A C 2.268 179.814 177.584 -0.064 0.000 1.176 106 A CA 1.650 53.668 52.037 -0.031 0.000 0.631 106 A CB -0.804 18.199 19.000 0.005 0.000 0.814 106 A HN 0.408 nan 8.150 nan 0.000 0.446 107 I N -0.788 119.724 120.570 -0.096 0.000 2.286 107 I HA -0.164 4.000 4.170 -0.009 0.000 0.245 107 I C 2.322 178.296 176.117 -0.239 0.000 1.104 107 I CA 0.785 62.027 61.300 -0.096 0.000 1.397 107 I CB -0.251 37.701 38.000 -0.080 0.000 1.072 107 I HN 0.135 nan 8.210 nan 0.000 0.417 108 V N 1.028 120.733 119.914 -0.348 0.000 2.287 108 V HA -0.319 3.796 4.120 -0.009 0.000 0.248 108 V C 2.452 178.432 176.094 -0.191 0.000 1.053 108 V CA 1.893 63.995 62.300 -0.329 0.000 1.027 108 V CB -0.731 30.861 31.823 -0.385 0.000 0.646 108 V HN 0.389 nan 8.190 nan 0.000 0.447 109 K N -0.295 120.019 120.400 -0.143 0.000 2.063 109 K HA -0.144 4.171 4.320 -0.009 0.000 0.208 109 K C 2.090 178.632 176.600 -0.096 0.000 1.048 109 K CA 1.413 57.643 56.287 -0.095 0.000 0.928 109 K CB -0.338 32.122 32.500 -0.066 0.000 0.713 109 K HN 0.373 nan 8.250 nan 0.000 0.442 110 L N 0.690 121.854 121.223 -0.097 0.000 2.141 110 L HA -0.134 4.200 4.340 -0.009 0.000 0.209 110 L C 2.301 179.130 176.870 -0.067 0.000 1.094 110 L CA 0.788 55.588 54.840 -0.067 0.000 0.763 110 L CB -0.308 41.668 42.059 -0.140 0.000 0.908 110 L HN 0.146 nan 8.230 nan 0.000 0.437 111 I N -0.105 120.371 120.570 -0.157 0.000 2.163 111 I HA -0.324 3.840 4.170 -0.009 0.000 0.243 111 I C 2.655 178.754 176.117 -0.030 0.000 1.085 111 I CA 1.550 62.764 61.300 -0.144 0.000 1.347 111 I CB -0.177 37.622 38.000 -0.334 0.000 1.044 111 I HN 0.335 nan 8.210 nan 0.000 0.408 112 E N 1.308 121.472 120.200 -0.061 0.000 2.051 112 E HA -0.303 4.042 4.350 -0.009 0.000 0.192 112 E C 2.250 178.719 176.600 -0.218 0.000 0.991 112 E CA 1.441 57.806 56.400 -0.059 0.000 0.799 112 E CB -0.024 29.650 29.700 -0.044 0.000 0.748 112 E HN 0.271 nan 8.360 nan 0.000 0.449 113 K N -0.517 119.741 120.400 -0.236 0.000 2.074 113 K HA -0.200 4.115 4.320 -0.009 0.000 0.209 113 K C 1.420 177.615 176.600 -0.675 0.000 1.048 113 K CA 1.643 57.678 56.287 -0.419 0.000 0.926 113 K CB -0.196 32.108 32.500 -0.326 0.000 0.713 113 K HN 0.234 nan 8.250 nan 0.000 0.444 114 Y N 0.366 120.452 120.300 -0.356 0.000 2.471 114 Y HA 0.045 4.589 4.550 -0.009 0.000 0.286 114 Y C -0.243 175.584 175.900 -0.122 0.000 1.188 114 Y CA 0.300 58.254 58.100 -0.244 0.000 1.286 114 Y CB 0.047 38.402 38.460 -0.175 0.000 1.072 114 Y HN 0.179 nan 8.280 nan 0.000 0.517 115 H N -0.698 118.425 119.070 0.089 0.000 2.626 115 H HA -0.194 4.357 4.556 -0.009 0.000 0.317 115 H C -0.031 175.380 175.328 0.138 0.000 1.140 115 H CA 0.412 56.510 56.048 0.084 0.000 1.134 115 H CB -1.912 27.875 29.762 0.041 0.000 1.486 115 H HN 0.318 nan 8.280 nan 0.000 0.417 116 L N 0.804 122.190 121.223 0.271 0.000 2.456 116 L HA 0.048 4.382 4.340 -0.009 0.000 0.272 116 L C 1.353 178.437 176.870 0.356 0.000 1.189 116 L CA 0.426 55.475 54.840 0.349 0.000 0.846 116 L CB 0.445 42.776 42.059 0.454 0.000 1.111 116 L HN 0.335 nan 8.230 nan 0.000 0.475 117 N N 2.284 121.133 118.700 0.248 0.000 2.406 117 N HA 0.039 4.773 4.740 -0.009 0.000 0.251 117 N C 1.100 176.446 175.510 -0.274 0.000 1.069 117 N CA -0.535 52.536 53.050 0.035 0.000 0.947 117 N CB 0.721 39.234 38.487 0.043 0.000 1.111 117 N HN 0.610 nan 8.380 nan 0.000 0.497 118 K N 2.863 122.877 120.400 -0.642 0.000 2.360 118 K HA -0.114 4.200 4.320 -0.009 0.000 0.201 118 K C 0.305 176.480 176.600 -0.709 0.000 1.046 118 K CA 1.036 56.462 56.287 -1.434 0.000 0.940 118 K CB 0.053 32.068 32.500 -0.810 0.000 0.748 118 K HN 0.486 nan 8.250 nan 0.000 0.465 119 N N 1.013 119.519 118.700 -0.323 0.000 2.412 119 N HA 0.055 4.790 4.740 -0.009 0.000 0.184 119 N C 0.187 175.655 175.510 -0.071 0.000 1.101 119 N CA 0.541 53.504 53.050 -0.145 0.000 0.881 119 N CB 0.313 38.750 38.487 -0.085 0.000 0.969 119 N HN 0.342 nan 8.380 nan 0.000 0.459 120 A N 1.035 123.826 122.820 -0.048 0.000 2.351 120 A HA 0.240 4.554 4.320 -0.009 0.000 0.257 120 A C 0.283 177.919 177.584 0.086 0.000 1.087 120 A CA -0.232 51.834 52.037 0.048 0.000 0.798 120 A CB 0.526 19.598 19.000 0.120 0.000 1.033 120 A HN 0.060 nan 8.150 nan 0.000 0.488 121 K N 0.835 121.261 120.400 0.044 0.000 2.297 121 K HA 0.448 4.762 4.320 -0.009 0.000 0.286 121 K C -0.999 175.597 176.600 -0.007 0.000 1.053 121 K CA -0.162 56.136 56.287 0.019 0.000 0.940 121 K CB 1.150 33.646 32.500 -0.006 0.000 1.019 121 K HN 0.397 nan 8.250 nan 0.000 0.475 122 V N 5.219 125.092 119.914 -0.068 0.000 2.513 122 V HA 0.442 4.557 4.120 -0.009 0.000 0.299 122 V C -0.077 175.916 176.094 -0.169 0.000 1.035 122 V CA -0.836 61.345 62.300 -0.198 0.000 0.889 122 V CB 1.483 33.012 31.823 -0.490 0.000 0.988 122 V HN 0.630 nan 8.190 nan 0.000 0.440 123 I N 4.122 124.630 120.570 -0.104 0.000 2.418 123 I HA 0.423 4.588 4.170 -0.009 0.000 0.287 123 I C -0.714 175.441 176.117 0.062 0.000 1.008 123 I CA -0.800 60.500 61.300 0.000 0.000 1.104 123 I CB 2.150 40.234 38.000 0.139 0.000 1.264 123 I HN 0.269 nan 8.210 nan 0.000 0.438 124 V N 5.790 125.725 119.914 0.034 0.000 2.364 124 V HA 0.181 4.296 4.120 -0.009 0.000 0.272 124 V C 0.028 176.226 176.094 0.173 0.000 1.036 124 V CA -0.471 61.876 62.300 0.078 0.000 0.880 124 V CB 0.995 32.799 31.823 -0.033 0.000 0.991 124 V HN 0.642 nan 8.190 nan 0.000 0.460 125 H N 4.266 123.365 119.070 0.047 0.000 2.705 125 H HA 0.614 5.166 4.556 -0.008 0.000 0.291 125 H C 0.405 175.604 175.328 -0.215 0.000 1.085 125 H CA 0.413 56.335 56.048 -0.209 0.000 1.357 125 H CB 0.591 29.992 29.762 -0.602 0.000 1.419 125 H HN 0.969 nan 8.280 nan 0.000 0.462 126 G N 2.009 110.795 108.800 -0.023 0.000 2.362 126 G HA2 -0.099 3.855 3.960 -0.009 0.000 0.656 126 G HA3 -0.099 3.855 3.960 -0.009 0.000 0.656 126 G C -0.024 174.865 174.900 -0.018 0.000 1.376 126 G CA -0.144 44.891 45.100 -0.108 0.000 0.971 126 G HN 0.687 nan 8.290 nan 0.000 0.636 127 S N -0.969 114.721 115.700 -0.017 0.000 2.787 127 S HA 0.647 5.111 4.470 -0.009 0.000 0.255 127 S C 0.931 175.549 174.600 0.030 0.000 1.051 127 S CA 0.985 59.206 58.200 0.035 0.000 1.124 127 S CB 0.763 63.997 63.200 0.056 0.000 1.104 127 S HN 2.143 nan 8.310 nan 0.000 0.623 128 G N -0.444 108.352 108.800 -0.006 0.000 3.042 128 G HA2 0.671 4.626 3.960 -0.009 0.000 0.278 128 G HA3 0.671 4.626 3.960 -0.009 0.000 0.278 128 G C 0.626 175.517 174.900 -0.015 0.000 1.371 128 G CA -0.162 44.935 45.100 -0.005 0.000 1.009 128 G HN 1.115 nan 8.290 nan 0.000 0.523 129 G N -0.119 108.674 108.800 -0.012 0.000 2.629 129 G HA2 -0.310 3.645 3.960 -0.009 0.000 0.313 129 G HA3 -0.310 3.645 3.960 -0.009 0.000 0.313 129 G C 1.229 176.130 174.900 0.001 0.000 1.217 129 G CA 0.962 46.054 45.100 -0.014 0.000 0.994 129 G HN 0.765 nan 8.290 nan 0.000 0.549 130 M N 2.089 121.681 119.600 -0.014 0.000 2.561 130 M HA 0.256 4.731 4.480 -0.009 0.000 0.238 130 M C 2.738 179.035 176.300 -0.006 0.000 1.131 130 M CA 1.237 56.534 55.300 -0.005 0.000 1.046 130 M CB -0.708 31.873 32.600 -0.031 0.000 1.532 130 M HN 0.732 nan 8.290 nan 0.000 0.497 131 A N 1.216 124.034 122.820 -0.005 0.000 1.892 131 A HA -0.225 4.090 4.320 -0.009 0.000 0.218 131 A C 2.312 179.908 177.584 0.019 0.000 1.188 131 A CA 1.983 54.021 52.037 0.002 0.000 0.631 131 A CB -0.525 18.486 19.000 0.019 0.000 0.822 131 A HN 0.447 nan 8.150 nan 0.000 0.447 132 K N -0.653 119.776 120.400 0.049 0.000 2.057 132 K HA -0.088 4.227 4.320 -0.009 0.000 0.207 132 K C 2.233 178.844 176.600 0.017 0.000 1.049 132 K CA 1.163 57.485 56.287 0.057 0.000 0.931 132 K CB -0.324 32.259 32.500 0.137 0.000 0.714 132 K HN 0.405 nan 8.250 nan 0.000 0.440 133 A N 0.542 123.406 122.820 0.073 0.000 1.902 133 A HA -0.132 4.183 4.320 -0.009 0.000 0.217 133 A C 2.234 179.869 177.584 0.084 0.000 1.181 133 A CA 1.675 53.794 52.037 0.138 0.000 0.623 133 A CB -0.680 18.400 19.000 0.134 0.000 0.818 133 A HN 0.165 nan 8.150 nan 0.000 0.443 134 V N -0.404 119.527 119.914 0.028 0.000 2.261 134 V HA -0.244 3.870 4.120 -0.009 0.000 0.246 134 V C 2.593 178.764 176.094 0.127 0.000 1.047 134 V CA 2.085 64.412 62.300 0.045 0.000 1.015 134 V CB -0.838 30.979 31.823 -0.010 0.000 0.642 134 V HN 0.376 nan 8.190 nan 0.000 0.446 135 V N 0.274 120.201 119.914 0.022 0.000 2.343 135 V HA -0.265 3.849 4.120 -0.009 0.000 0.247 135 V C 2.673 178.709 176.094 -0.098 0.000 1.051 135 V CA 2.106 64.400 62.300 -0.011 0.000 1.036 135 V CB -1.143 30.627 31.823 -0.088 0.000 0.654 135 V HN 0.568 nan 8.190 nan 0.000 0.451 136 A N -0.195 122.436 122.820 -0.315 0.000 1.930 136 A HA -0.030 4.284 4.320 -0.009 0.000 0.217 136 A C 2.410 180.113 177.584 0.199 0.000 1.175 136 A CA 1.845 53.764 52.037 -0.197 0.000 0.627 136 A CB -0.677 18.282 19.000 -0.068 0.000 0.815 136 A HN 0.556 nan 8.150 nan 0.000 0.443 137 A N -1.069 121.826 122.820 0.125 0.000 1.902 137 A HA 0.006 4.320 4.320 -0.009 0.000 0.217 137 A C 1.934 179.431 177.584 -0.144 0.000 1.181 137 A CA 1.463 53.414 52.037 -0.143 0.000 0.623 137 A CB -0.728 18.031 19.000 -0.402 0.000 0.818 137 A HN 0.447 nan 8.150 nan 0.000 0.443 138 F N 0.029 119.934 119.950 -0.076 0.000 2.134 138 F HA -0.108 4.412 4.527 -0.010 0.000 0.299 138 F C 2.297 178.209 175.800 0.187 0.000 1.097 138 F CA 1.916 59.832 58.000 -0.140 0.000 1.264 138 F CB -0.158 38.662 39.000 -0.299 0.000 1.001 138 F HN 0.162 nan 8.300 nan 0.000 0.479 139 K N 0.593 121.249 120.400 0.426 0.000 2.025 139 K HA -0.118 4.196 4.320 -0.009 0.000 0.207 139 K C 1.498 178.280 176.600 0.302 0.000 1.049 139 K CA 1.601 58.128 56.287 0.400 0.000 0.933 139 K CB -0.358 32.290 32.500 0.246 0.000 0.714 139 K HN 0.012 nan 8.250 nan 0.000 0.438 140 N N -0.138 118.719 118.700 0.261 0.000 2.515 140 N HA -0.008 4.726 4.740 -0.009 0.000 0.185 140 N C 0.578 176.212 175.510 0.206 0.000 1.109 140 N CA 0.560 53.750 53.050 0.233 0.000 0.903 140 N CB 0.306 38.967 38.487 0.290 0.000 0.969 140 N HN 0.081 nan 8.380 nan 0.000 0.450 141 S N -0.805 115.033 115.700 0.231 0.000 2.575 141 S HA 0.247 4.711 4.470 -0.009 0.000 0.215 141 S C 1.292 176.116 174.600 0.374 0.000 0.966 141 S CA 0.366 58.728 58.200 0.269 0.000 0.911 141 S CB 0.360 63.700 63.200 0.233 0.000 0.780 141 S HN 0.530 nan 8.310 nan 0.000 0.514 142 G N 1.154 110.170 108.800 0.360 0.000 2.131 142 G HA2 -0.232 3.723 3.960 -0.009 0.000 0.223 142 G HA3 -0.232 3.723 3.960 -0.009 0.000 0.223 142 G C -0.081 174.977 174.900 0.263 0.000 0.990 142 G CA -0.641 44.609 45.100 0.251 0.000 0.671 142 G HN 0.473 nan 8.290 nan 0.000 0.521 143 F N 0.954 121.055 119.950 0.251 0.000 2.424 143 F HA 0.445 4.967 4.527 -0.008 0.000 0.356 143 F C 1.426 177.425 175.800 0.332 0.000 1.110 143 F CA -0.559 57.603 58.000 0.271 0.000 1.161 143 F CB 1.038 40.238 39.000 0.333 0.000 1.115 143 F HN -0.035 nan 8.300 nan 0.000 0.507 144 E N 2.081 122.495 120.200 0.357 0.000 2.460 144 E HA 0.045 4.389 4.350 -0.009 0.000 0.200 144 E C 0.003 176.816 176.600 0.354 0.000 1.011 144 E CA 0.339 56.959 56.400 0.366 0.000 0.912 144 E CB 0.355 30.171 29.700 0.193 0.000 0.953 144 E HN 0.537 nan 8.360 nan 0.000 0.494 145 K N 1.225 121.762 120.400 0.228 0.000 2.423 145 K HA 0.400 4.714 4.320 -0.009 0.000 0.234 145 K C -0.611 175.976 176.600 -0.023 0.000 1.051 145 K CA -0.200 56.153 56.287 0.110 0.000 1.021 145 K CB 1.060 33.604 32.500 0.072 0.000 1.474 145 K HN -0.064 nan 8.250 nan 0.000 0.474 146 L N 1.780 122.882 121.223 -0.202 0.000 2.455 146 L HA 0.464 4.799 4.340 -0.009 0.000 0.264 146 L C -1.594 175.070 176.870 -0.344 0.000 0.968 146 L CA -0.627 53.913 54.840 -0.499 0.000 0.827 146 L CB 1.799 43.156 42.059 -1.170 0.000 1.317 146 L HN 0.308 nan 8.230 nan 0.000 0.407 147 K N 4.871 125.150 120.400 -0.202 0.000 2.316 147 K HA 0.579 4.893 4.320 -0.009 0.000 0.251 147 K C -1.420 175.156 176.600 -0.041 0.000 0.934 147 K CA -0.673 55.572 56.287 -0.070 0.000 0.802 147 K CB 2.744 35.222 32.500 -0.038 0.000 1.171 147 K HN 0.384 nan 8.250 nan 0.000 0.426 148 I N 2.767 123.364 120.570 0.045 0.000 2.312 148 I HA 0.124 4.288 4.170 -0.009 0.000 0.290 148 I C -0.957 175.215 176.117 0.093 0.000 1.008 148 I CA -0.589 60.776 61.300 0.109 0.000 1.226 148 I CB 0.483 38.606 38.000 0.205 0.000 1.371 148 I HN 0.461 nan 8.210 nan 0.000 0.468 149 Y N 7.847 128.091 120.300 -0.093 0.000 2.385 149 Y HA 0.808 5.354 4.550 -0.007 0.000 0.341 149 Y C -0.417 175.456 175.900 -0.044 0.000 0.965 149 Y CA -1.318 56.653 58.100 -0.214 0.000 1.180 149 Y CB 0.684 38.937 38.460 -0.344 0.000 1.139 149 Y HN 0.622 nan 8.280 nan 0.000 0.502 150 A N 6.617 129.372 122.820 -0.110 0.000 2.604 150 A HA 0.476 4.791 4.320 -0.009 0.000 0.295 150 A C 0.169 177.760 177.584 0.011 0.000 1.067 150 A CA -0.709 51.288 52.037 -0.067 0.000 0.683 150 A CB 1.103 20.176 19.000 0.123 0.000 1.281 150 A HN 0.860 nan 8.150 nan 0.000 0.407 151 R N 1.046 121.505 120.500 -0.068 0.000 2.153 151 R HA 0.009 4.343 4.340 -0.009 0.000 0.218 151 R C 0.275 176.591 176.300 0.027 0.000 1.072 151 R CA 1.259 57.348 56.100 -0.018 0.000 0.990 151 R CB -0.208 30.053 30.300 -0.065 0.000 0.889 151 R HN 0.604 nan 8.270 nan 0.000 0.452 152 N N 0.980 119.687 118.700 0.012 0.000 2.421 152 N HA 0.042 4.777 4.740 -0.009 0.000 0.260 152 N C 0.702 176.191 175.510 -0.036 0.000 1.173 152 N CA -0.326 52.720 53.050 -0.008 0.000 0.960 152 N CB 1.204 39.679 38.487 -0.020 0.000 1.273 152 N HN -0.028 nan 8.380 nan 0.000 0.497 153 V N 3.845 123.722 119.914 -0.062 0.000 2.343 153 V HA -0.222 3.893 4.120 -0.009 0.000 0.247 153 V C 2.184 178.070 176.094 -0.348 0.000 1.051 153 V CA 1.583 63.742 62.300 -0.235 0.000 1.036 153 V CB -0.330 31.444 31.823 -0.082 0.000 0.654 153 V HN 0.698 nan 8.190 nan 0.000 0.451 154 K N -0.411 119.888 120.400 -0.169 0.000 2.062 154 K HA -0.101 4.214 4.320 -0.009 0.000 0.205 154 K C 2.257 178.808 176.600 -0.083 0.000 1.051 154 K CA 1.727 57.938 56.287 -0.127 0.000 0.941 154 K CB -0.341 32.110 32.500 -0.083 0.000 0.719 154 K HN 0.462 nan 8.250 nan 0.000 0.440 155 T N 0.247 114.769 114.554 -0.053 0.000 2.777 155 T HA -0.092 4.253 4.350 -0.009 0.000 0.266 155 T C 1.902 176.639 174.700 0.062 0.000 1.040 155 T CA 1.355 63.484 62.100 0.048 0.000 1.141 155 T CB -0.474 68.416 68.868 0.038 0.000 0.868 155 T HN 0.424 nan 8.240 nan 0.000 0.444 156 G N 1.124 109.886 108.800 -0.064 0.000 2.446 156 G HA2 -0.270 3.684 3.960 -0.009 0.000 0.217 156 G HA3 -0.270 3.684 3.960 -0.009 0.000 0.217 156 G C 1.517 176.348 174.900 -0.115 0.000 1.168 156 G CA 0.775 45.844 45.100 -0.051 0.000 0.771 156 G HN 0.469 nan 8.290 nan 0.000 0.551 157 Q N -1.163 118.409 119.800 -0.381 0.000 2.119 157 Q HA -0.109 4.226 4.340 -0.009 0.000 0.201 157 Q C 2.238 178.257 176.000 0.033 0.000 0.972 157 Q CA 1.264 56.961 55.803 -0.176 0.000 0.847 157 Q CB -0.287 28.318 28.738 -0.222 0.000 0.903 157 Q HN 0.632 nan 8.270 nan 0.000 0.433 158 Y N 1.178 121.441 120.300 -0.062 0.000 2.128 158 Y HA -0.242 4.302 4.550 -0.009 0.000 0.284 158 Y C 1.726 177.652 175.900 0.044 0.000 1.154 158 Y CA 1.439 59.530 58.100 -0.015 0.000 1.149 158 Y CB -0.347 38.099 38.460 -0.023 0.000 0.976 158 Y HN 0.020 nan 8.280 nan 0.000 0.505 159 L N -0.323 120.866 121.223 -0.057 0.000 2.017 159 L HA -0.238 4.096 4.340 -0.009 0.000 0.208 159 L C 2.804 179.748 176.870 0.123 0.000 1.073 159 L CA 1.262 56.094 54.840 -0.014 0.000 0.745 159 L CB -1.105 41.047 42.059 0.155 0.000 0.894 159 L HN 0.375 nan 8.230 nan 0.000 0.432 160 A N 0.071 122.990 122.820 0.165 0.000 1.883 160 A HA -0.240 4.074 4.320 -0.009 0.000 0.217 160 A C 2.499 180.149 177.584 0.109 0.000 1.186 160 A CA 2.016 54.187 52.037 0.224 0.000 0.624 160 A CB -0.779 18.374 19.000 0.254 0.000 0.822 160 A HN 0.437 nan 8.150 nan 0.000 0.444 161 A N -0.967 121.864 122.820 0.019 0.000 1.930 161 A HA 0.015 4.329 4.320 -0.009 0.000 0.217 161 A C 2.137 179.634 177.584 -0.145 0.000 1.175 161 A CA 1.674 53.691 52.037 -0.033 0.000 0.627 161 A CB -0.529 18.466 19.000 -0.007 0.000 0.815 161 A HN 0.633 nan 8.150 nan 0.000 0.443 162 L N -1.933 119.107 121.223 -0.306 0.000 2.056 162 L HA -0.039 4.295 4.340 -0.009 0.000 0.207 162 L C 1.642 178.148 176.870 -0.607 0.000 1.078 162 L CA 1.741 56.258 54.840 -0.539 0.000 0.749 162 L CB -0.437 41.086 42.059 -0.893 0.000 0.901 162 L HN 0.462 nan 8.230 nan 0.000 0.433 163 Y N -0.211 119.992 120.300 -0.162 0.000 2.493 163 Y HA 0.439 4.982 4.550 -0.011 0.000 0.275 163 Y C 1.611 177.260 175.900 -0.417 0.000 1.183 163 Y CA -0.021 57.944 58.100 -0.226 0.000 1.258 163 Y CB -0.196 38.185 38.460 -0.131 0.000 1.108 163 Y HN 0.205 nan 8.280 nan 0.000 0.521 164 G N -0.359 108.344 108.800 -0.162 0.000 2.221 164 G HA2 -0.317 3.638 3.960 -0.009 0.000 0.265 164 G HA3 -0.317 3.638 3.960 -0.009 0.000 0.265 164 G C -0.419 174.420 174.900 -0.102 0.000 1.041 164 G CA 0.102 45.115 45.100 -0.145 0.000 0.807 164 G HN 0.291 nan 8.290 nan 0.000 0.502 165 Y N -0.611 119.758 120.300 0.114 0.000 2.732 165 Y HA 0.825 5.369 4.550 -0.010 0.000 0.327 165 Y C 0.687 176.649 175.900 0.103 0.000 1.162 165 Y CA -1.093 57.074 58.100 0.110 0.000 1.238 165 Y CB 1.065 39.600 38.460 0.125 0.000 1.443 165 Y HN 0.544 nan 8.280 nan 0.000 0.584 166 A N -0.203 122.791 122.820 0.290 0.000 2.356 166 A HA 0.612 4.926 4.320 -0.009 0.000 0.323 166 A C -2.154 175.556 177.584 0.210 0.000 1.119 166 A CA -0.548 51.611 52.037 0.202 0.000 0.790 166 A CB 0.742 19.822 19.000 0.134 0.000 1.273 166 A HN 0.612 nan 8.150 nan 0.000 0.452 167 Y N 1.909 122.264 120.300 0.091 0.000 2.360 167 Y HA 0.682 5.226 4.550 -0.010 0.000 0.337 167 Y C -0.403 175.539 175.900 0.070 0.000 1.039 167 Y CA -1.123 57.027 58.100 0.083 0.000 1.109 167 Y CB 1.173 39.682 38.460 0.082 0.000 1.201 167 Y HN 0.708 nan 8.280 nan 0.000 0.458 168 I N 2.471 122.542 120.570 -0.832 0.000 2.582 168 I HA 0.535 4.699 4.170 -0.009 0.000 0.292 168 I C -0.672 174.928 176.117 -0.861 0.000 1.066 168 I CA -0.908 59.992 61.300 -0.666 0.000 1.053 168 I CB 2.411 40.229 38.000 -0.304 0.000 1.241 168 I HN 0.638 nan 8.210 nan 0.000 0.421 169 N N 2.685 121.111 118.700 -0.457 0.000 2.353 169 N HA 0.101 4.835 4.740 -0.009 0.000 0.185 169 N C -0.304 175.224 175.510 0.032 0.000 1.098 169 N CA 0.469 53.450 53.050 -0.116 0.000 0.872 169 N CB 0.435 38.969 38.487 0.077 0.000 0.970 169 N HN 0.878 nan 8.380 nan 0.000 0.467 170 S N -2.015 113.617 115.700 -0.114 0.000 2.615 170 S HA 0.313 4.777 4.470 -0.009 0.000 0.269 170 S C 0.034 174.322 174.600 -0.519 0.000 1.161 170 S CA -0.830 57.222 58.200 -0.246 0.000 0.817 170 S CB 0.474 63.601 63.200 -0.122 0.000 1.131 170 S HN -0.007 nan 8.310 nan 0.000 0.467 171 L N 0.466 121.290 121.223 -0.665 0.000 2.591 171 L HA 0.221 4.556 4.340 -0.009 0.000 0.228 171 L C 0.057 176.822 176.870 -0.174 0.000 1.133 171 L CA 0.064 54.563 54.840 -0.569 0.000 0.880 171 L CB -0.359 41.177 42.059 -0.873 0.000 1.033 171 L HN 0.610 nan 8.230 nan 0.000 0.450 172 E N 1.195 121.314 120.200 -0.135 0.000 2.415 172 E HA -0.059 4.285 4.350 -0.009 0.000 0.263 172 E C 0.278 176.869 176.600 -0.016 0.000 0.995 172 E CA 0.221 56.593 56.400 -0.046 0.000 0.915 172 E CB 0.072 29.743 29.700 -0.048 0.000 0.951 172 E HN 0.281 nan 8.360 nan 0.000 0.449 173 N N 0.366 119.074 118.700 0.013 0.000 2.936 173 N HA -0.177 4.558 4.740 -0.009 0.000 0.236 173 N C -0.518 175.000 175.510 0.013 0.000 0.930 173 N CA 0.559 53.612 53.050 0.005 0.000 0.966 173 N CB -0.310 38.172 38.487 -0.008 0.000 1.090 173 N HN 0.443 nan 8.380 nan 0.000 0.592 174 Q N 1.220 121.063 119.800 0.071 0.000 2.235 174 Q HA 0.325 4.660 4.340 -0.009 0.000 0.250 174 Q C 0.188 176.187 176.000 -0.002 0.000 0.909 174 Q CA 0.075 55.938 55.803 0.099 0.000 0.910 174 Q CB 1.724 30.581 28.738 0.199 0.000 1.223 174 Q HN 0.401 nan 8.270 nan 0.000 0.432 175 Q N 0.055 119.794 119.800 -0.103 0.000 2.399 175 Q HA 0.862 5.196 4.340 -0.009 0.000 0.276 175 Q C -1.774 174.117 176.000 -0.181 0.000 1.098 175 Q CA -0.883 54.737 55.803 -0.304 0.000 0.827 175 Q CB 2.249 30.857 28.738 -0.217 0.000 1.386 175 Q HN 0.585 nan 8.270 nan 0.000 0.443 176 A N 1.207 123.876 122.820 -0.250 0.000 2.594 176 A HA 0.428 4.742 4.320 -0.009 0.000 0.296 176 A C -0.897 176.623 177.584 -0.106 0.000 1.061 176 A CA -0.588 51.394 52.037 -0.092 0.000 0.689 176 A CB 1.336 20.365 19.000 0.048 0.000 1.280 176 A HN 0.836 nan 8.150 nan 0.000 0.406 177 D N 0.324 120.694 120.400 -0.050 0.000 2.277 177 D HA 0.151 4.786 4.640 -0.009 0.000 0.209 177 D C 0.157 176.453 176.300 -0.007 0.000 0.970 177 D CA 1.361 55.345 54.000 -0.026 0.000 0.874 177 D CB 0.469 41.275 40.800 0.009 0.000 0.982 177 D HN 0.516 nan 8.370 nan 0.000 0.504 178 I N 1.890 122.454 120.570 -0.010 0.000 2.410 178 I HA 0.225 4.389 4.170 -0.009 0.000 0.286 178 I C -0.735 175.336 176.117 -0.076 0.000 1.009 178 I CA -0.476 60.822 61.300 -0.003 0.000 1.111 178 I CB 2.103 40.124 38.000 0.036 0.000 1.262 178 I HN -0.340 nan 8.210 nan 0.000 0.443 179 L N 7.135 128.305 121.223 -0.089 0.000 2.287 179 L HA 0.619 4.954 4.340 -0.009 0.000 0.287 179 L C -0.652 176.242 176.870 0.040 0.000 1.022 179 L CA -0.917 53.729 54.840 -0.324 0.000 0.814 179 L CB 1.637 43.208 42.059 -0.815 0.000 1.217 179 L HN 0.258 nan 8.230 nan 0.000 0.420 180 V N 2.014 121.995 119.914 0.112 0.000 2.448 180 V HA 0.337 4.451 4.120 -0.009 0.000 0.295 180 V C -0.337 175.940 176.094 0.304 0.000 1.025 180 V CA -0.713 61.692 62.300 0.175 0.000 0.859 180 V CB 1.861 33.641 31.823 -0.072 0.000 0.988 180 V HN 0.725 nan 8.190 nan 0.000 0.431 181 N N 3.316 122.183 118.700 0.278 0.000 2.425 181 N HA 0.465 5.200 4.740 -0.009 0.000 0.268 181 N C -0.017 175.469 175.510 -0.040 0.000 0.991 181 N CA -0.473 52.635 53.050 0.098 0.000 0.931 181 N CB 1.846 40.378 38.487 0.074 0.000 1.130 181 N HN 0.559 nan 8.380 nan 0.000 0.493 182 V N 0.513 120.361 119.914 -0.109 0.000 3.070 182 V HA 0.364 4.478 4.120 -0.009 0.000 0.345 182 V C 0.495 176.492 176.094 -0.162 0.000 1.403 182 V CA -0.074 62.152 62.300 -0.123 0.000 1.155 182 V CB -0.829 30.934 31.823 -0.100 0.000 1.140 182 V HN 0.665 nan 8.190 nan 0.000 0.505 183 T N -1.891 112.513 114.554 -0.249 0.000 2.897 183 T HA 0.401 4.746 4.350 -0.009 0.000 0.278 183 T C 1.245 175.830 174.700 -0.192 0.000 0.981 183 T CA 0.370 62.298 62.100 -0.287 0.000 0.973 183 T CB 1.418 69.980 68.868 -0.511 0.000 1.092 183 T HN 0.656 nan 8.240 nan 0.000 0.543 184 S N -0.470 115.129 115.700 -0.168 0.000 2.607 184 S HA 0.121 4.585 4.470 -0.009 0.000 0.224 184 S C 0.766 175.298 174.600 -0.114 0.000 0.969 184 S CA -0.418 57.712 58.200 -0.118 0.000 0.927 184 S CB -1.032 62.110 63.200 -0.097 0.000 0.772 184 S HN 0.644 nan 8.310 nan 0.000 0.533 185 I N 2.347 122.819 120.570 -0.162 0.000 2.683 185 I HA 0.279 4.443 4.170 -0.009 0.000 0.286 185 I C 1.609 177.691 176.117 -0.059 0.000 1.175 185 I CA 1.144 62.365 61.300 -0.130 0.000 1.429 185 I CB 0.114 37.994 38.000 -0.201 0.000 1.371 185 I HN 0.463 nan 8.210 nan 0.000 0.569 186 G N 5.116 113.903 108.800 -0.022 0.000 2.199 186 G HA2 -0.289 3.666 3.960 -0.009 0.000 0.254 186 G HA3 -0.289 3.666 3.960 -0.009 0.000 0.254 186 G C 0.382 175.287 174.900 0.007 0.000 0.982 186 G CA -0.368 44.742 45.100 0.018 0.000 0.632 186 G HN 0.514 nan 8.290 nan 0.000 0.529 187 M N 1.173 120.764 119.600 -0.014 0.000 2.217 187 M HA 0.219 4.693 4.480 -0.009 0.000 0.352 187 M C 0.854 177.146 176.300 -0.013 0.000 1.376 187 M CA 0.065 55.355 55.300 -0.017 0.000 1.107 187 M CB 0.780 33.361 32.600 -0.031 0.000 1.723 187 M HN 0.259 nan 8.290 nan 0.000 0.461 188 K N 2.223 122.618 120.400 -0.009 0.000 2.511 188 K HA 0.039 4.353 4.320 -0.009 0.000 0.280 188 K C 1.035 177.628 176.600 -0.012 0.000 1.008 188 K CA 1.266 57.549 56.287 -0.008 0.000 1.050 188 K CB 0.111 32.607 32.500 -0.007 0.000 0.889 188 K HN 0.874 nan 8.250 nan 0.000 0.484 189 G N 2.371 111.165 108.800 -0.010 0.000 2.253 189 G HA2 -0.260 3.694 3.960 -0.009 0.000 0.251 189 G HA3 -0.260 3.694 3.960 -0.009 0.000 0.251 189 G C 0.435 175.325 174.900 -0.016 0.000 0.998 189 G CA 0.026 45.118 45.100 -0.012 0.000 0.621 189 G HN 0.997 nan 8.290 nan 0.000 0.524 190 G N 0.066 108.854 108.800 -0.020 0.000 2.572 190 G HA2 0.523 4.478 3.960 -0.009 0.000 0.261 190 G HA3 0.523 4.478 3.960 -0.009 0.000 0.261 190 G C 0.948 175.833 174.900 -0.025 0.000 1.197 190 G CA 0.462 45.546 45.100 -0.026 0.000 0.870 190 G HN 0.894 nan 8.290 nan 0.000 0.548 191 K N -0.831 119.551 120.400 -0.029 0.000 2.362 191 K HA -0.020 4.295 4.320 -0.009 0.000 0.200 191 K C 0.894 177.475 176.600 -0.031 0.000 1.046 191 K CA 1.402 57.672 56.287 -0.028 0.000 0.952 191 K CB 0.241 32.723 32.500 -0.030 0.000 0.753 191 K HN 0.531 nan 8.250 nan 0.000 0.466 192 E N 0.994 121.171 120.200 -0.039 0.000 2.585 192 E HA 0.016 4.360 4.350 -0.009 0.000 0.206 192 E C 0.678 177.260 176.600 -0.030 0.000 1.007 192 E CA -0.207 56.168 56.400 -0.042 0.000 1.028 192 E CB 0.638 30.298 29.700 -0.067 0.000 1.087 192 E HN 0.378 nan 8.360 nan 0.000 0.455 193 E N 0.783 120.971 120.200 -0.019 0.000 2.085 193 E HA -0.177 4.168 4.350 -0.009 0.000 0.194 193 E C 1.165 177.768 176.600 0.005 0.000 0.994 193 E CA 1.047 57.443 56.400 -0.007 0.000 0.801 193 E CB 0.261 29.958 29.700 -0.005 0.000 0.743 193 E HN 0.158 nan 8.360 nan 0.000 0.453 194 M N 1.617 121.219 119.600 0.003 0.000 2.475 194 M HA 0.202 4.676 4.480 -0.009 0.000 0.261 194 M C -0.751 175.556 176.300 0.010 0.000 1.177 194 M CA 0.121 55.428 55.300 0.012 0.000 0.979 194 M CB 0.052 32.657 32.600 0.009 0.000 1.482 194 M HN -0.131 nan 8.290 nan 0.000 0.484 195 D N 0.719 121.120 120.400 0.001 0.000 2.229 195 D HA 0.455 5.090 4.640 -0.009 0.000 0.249 195 D C -0.077 176.229 176.300 0.009 0.000 1.027 195 D CA -0.309 53.687 54.000 -0.007 0.000 0.923 195 D CB 1.880 42.661 40.800 -0.032 0.000 1.174 195 D HN 0.120 nan 8.370 nan 0.000 0.443 196 L N 1.345 122.572 121.223 0.007 0.000 2.331 196 L HA 0.274 4.608 4.340 -0.009 0.000 0.278 196 L C 1.417 178.260 176.870 -0.045 0.000 1.106 196 L CA -0.415 54.444 54.840 0.031 0.000 0.824 196 L CB 1.222 43.297 42.059 0.026 0.000 1.142 196 L HN 0.497 nan 8.230 nan 0.000 0.443 197 A N 4.059 126.819 122.820 -0.100 0.000 2.066 197 A HA 0.111 4.426 4.320 -0.009 0.000 0.218 197 A C 0.393 177.665 177.584 -0.519 0.000 1.157 197 A CA 1.040 52.885 52.037 -0.321 0.000 0.670 197 A CB -0.064 18.681 19.000 -0.425 0.000 0.804 197 A HN 0.512 nan 8.150 nan 0.000 0.453 198 F N -1.730 118.046 119.950 -0.291 0.000 2.588 198 F HA 0.485 5.007 4.527 -0.008 0.000 0.310 198 F C -2.633 173.118 175.800 -0.081 0.000 1.082 198 F CA -2.583 55.288 58.000 -0.215 0.000 0.929 198 F CB 1.650 40.516 39.000 -0.223 0.000 1.254 198 F HN -0.229 nan 8.300 nan 0.000 0.455 199 P HA 0.125 nan 4.420 nan 0.000 0.269 199 P C 0.224 177.594 177.300 0.118 0.000 1.209 199 P CA -0.164 62.978 63.100 0.069 0.000 0.776 199 P CB 0.791 32.524 31.700 0.055 0.000 0.876 200 K N 2.029 122.393 120.400 -0.060 0.000 2.074 200 K HA -0.223 4.091 4.320 -0.009 0.000 0.209 200 K C 1.914 178.580 176.600 0.111 0.000 1.048 200 K CA 2.059 58.230 56.287 -0.194 0.000 0.926 200 K CB -0.655 31.527 32.500 -0.530 0.000 0.713 200 K HN 0.482 nan 8.250 nan 0.000 0.444 201 A N 0.737 123.622 122.820 0.109 0.000 1.933 201 A HA -0.168 4.147 4.320 -0.009 0.000 0.218 201 A C 1.966 179.636 177.584 0.144 0.000 1.175 201 A CA 1.205 53.317 52.037 0.124 0.000 0.628 201 A CB -0.599 18.459 19.000 0.095 0.000 0.814 201 A HN 0.240 nan 8.150 nan 0.000 0.444 202 F N 0.149 120.134 119.950 0.058 0.000 2.113 202 F HA -0.071 4.451 4.527 -0.008 0.000 0.297 202 F C 2.107 177.948 175.800 0.069 0.000 1.103 202 F CA 1.606 59.636 58.000 0.051 0.000 1.248 202 F CB -0.183 38.864 39.000 0.079 0.000 0.999 202 F HN 0.134 nan 8.300 nan 0.000 0.475 203 I N -0.245 120.534 120.570 0.349 0.000 2.208 203 I HA -0.320 3.845 4.170 -0.009 0.000 0.245 203 I C 1.914 178.154 176.117 0.205 0.000 1.097 203 I CA 1.359 62.851 61.300 0.320 0.000 1.363 203 I CB -0.593 37.719 38.000 0.520 0.000 1.051 203 I HN 0.064 nan 8.210 nan 0.000 0.413 204 D N 0.979 121.515 120.400 0.225 0.000 2.149 204 D HA -0.175 4.460 4.640 -0.009 0.000 0.198 204 D C 1.658 177.972 176.300 0.024 0.000 0.990 204 D CA 1.420 55.496 54.000 0.126 0.000 0.839 204 D CB -0.486 40.394 40.800 0.133 0.000 0.948 204 D HN 0.475 nan 8.370 nan 0.000 0.460 205 N N -0.373 118.310 118.700 -0.029 0.000 2.398 205 N HA 0.161 4.896 4.740 -0.009 0.000 0.188 205 N C 0.288 175.729 175.510 -0.115 0.000 1.122 205 N CA -0.213 52.774 53.050 -0.105 0.000 0.866 205 N CB 0.584 38.947 38.487 -0.207 0.000 0.970 205 N HN 0.041 nan 8.380 nan 0.000 0.462 206 A N 0.053 122.830 122.820 -0.072 0.000 2.248 206 A HA 0.482 4.796 4.320 -0.009 0.000 0.316 206 A C 0.970 178.537 177.584 -0.028 0.000 1.101 206 A CA -0.469 51.534 52.037 -0.057 0.000 0.875 206 A CB 0.656 19.639 19.000 -0.029 0.000 1.207 206 A HN 0.188 nan 8.150 nan 0.000 0.504 207 S N -1.583 114.107 115.700 -0.017 0.000 2.524 207 S HA 0.348 4.813 4.470 -0.009 0.000 0.222 207 S C -0.015 174.581 174.600 -0.007 0.000 1.040 207 S CA 0.323 58.518 58.200 -0.008 0.000 0.915 207 S CB 0.023 63.226 63.200 0.005 0.000 0.831 207 S HN 0.684 nan 8.310 nan 0.000 0.492 208 V N 1.585 121.497 119.914 -0.003 0.000 2.686 208 V HA 0.811 4.925 4.120 -0.009 0.000 0.306 208 V C -0.711 175.377 176.094 -0.010 0.000 1.065 208 V CA -0.677 61.614 62.300 -0.014 0.000 0.894 208 V CB 1.410 33.247 31.823 0.023 0.000 1.004 208 V HN 0.489 nan 8.190 nan 0.000 0.424 209 A N 5.213 127.981 122.820 -0.085 0.000 2.285 209 A HA 0.793 5.107 4.320 -0.009 0.000 0.310 209 A C -1.046 176.482 177.584 -0.095 0.000 1.266 209 A CA -0.374 51.565 52.037 -0.164 0.000 0.832 209 A CB 0.585 19.235 19.000 -0.582 0.000 1.163 209 A HN 0.889 nan 8.150 nan 0.000 0.499 210 F N 3.539 123.477 119.950 -0.021 0.000 2.382 210 F HA 0.373 4.895 4.527 -0.008 0.000 0.361 210 F C -0.964 174.956 175.800 0.200 0.000 1.109 210 F CA -0.780 57.224 58.000 0.007 0.000 1.031 210 F CB 0.887 39.905 39.000 0.031 0.000 1.234 210 F HN 0.543 nan 8.300 nan 0.000 0.445 211 D N 5.344 126.015 120.400 0.452 0.000 2.344 211 D HA 0.212 4.846 4.640 -0.009 0.000 0.239 211 D C 0.535 176.965 176.300 0.216 0.000 1.064 211 D CA -0.291 53.919 54.000 0.350 0.000 0.829 211 D CB 2.446 43.441 40.800 0.326 0.000 1.129 211 D HN 0.378 nan 8.370 nan 0.000 0.506 212 V N 2.940 122.886 119.914 0.053 0.000 3.041 212 V HA -0.038 4.077 4.120 -0.009 0.000 0.260 212 V C 1.083 177.192 176.094 0.025 0.000 1.105 212 V CA 0.307 62.615 62.300 0.013 0.000 1.125 212 V CB -0.060 31.701 31.823 -0.104 0.000 0.730 212 V HN 0.430 nan 8.190 nan 0.000 0.479 213 V N 1.032 120.969 119.914 0.038 0.000 2.599 213 V HA 0.185 4.299 4.120 -0.009 0.000 0.300 213 V C 1.271 177.377 176.094 0.019 0.000 1.034 213 V CA 1.000 63.311 62.300 0.019 0.000 1.115 213 V CB 0.803 32.646 31.823 0.032 0.000 0.934 213 V HN 0.400 nan 8.190 nan 0.000 0.485 214 A N 4.970 127.782 122.820 -0.015 0.000 2.167 214 A HA 0.438 4.753 4.320 -0.009 0.000 0.208 214 A C 0.698 178.263 177.584 -0.033 0.000 1.198 214 A CA 0.133 52.150 52.037 -0.033 0.000 0.863 214 A CB 0.165 19.117 19.000 -0.080 0.000 0.904 214 A HN 0.693 nan 8.150 nan 0.000 0.484 215 M N 1.352 120.936 119.600 -0.026 0.000 2.106 215 M HA 0.475 4.950 4.480 -0.009 0.000 0.288 215 M C -3.011 173.285 176.300 -0.007 0.000 0.941 215 M CA -2.721 52.567 55.300 -0.020 0.000 0.934 215 M CB 2.245 34.828 32.600 -0.028 0.000 1.551 215 M HN -0.078 nan 8.290 nan 0.000 0.437 216 P HA 0.177 nan 4.420 nan 0.000 0.276 216 P C 0.445 177.749 177.300 0.007 0.000 1.261 216 P CA -0.452 62.650 63.100 0.003 0.000 0.800 216 P CB 0.962 32.669 31.700 0.010 0.000 1.066 217 V N -0.058 119.858 119.914 0.002 0.000 2.295 217 V HA -0.147 3.968 4.120 -0.009 0.000 0.246 217 V C 1.372 177.472 176.094 0.010 0.000 1.049 217 V CA 1.791 64.092 62.300 0.003 0.000 1.024 217 V CB -1.031 30.789 31.823 -0.005 0.000 0.648 217 V HN 0.553 nan 8.190 nan 0.000 0.447 218 E N 2.115 122.322 120.200 0.012 0.000 1.979 218 E HA 0.143 4.488 4.350 -0.009 0.000 0.285 218 E C 0.554 177.178 176.600 0.040 0.000 1.188 218 E CA -0.043 56.368 56.400 0.018 0.000 1.214 218 E CB -0.092 29.617 29.700 0.015 0.000 1.210 218 E HN 0.723 nan 8.360 nan 0.000 0.477 219 T N -1.327 113.262 114.554 0.059 0.000 2.802 219 T HA 0.098 4.442 4.350 -0.009 0.000 0.305 219 T C -1.646 173.130 174.700 0.126 0.000 1.053 219 T CA -1.352 60.806 62.100 0.096 0.000 1.058 219 T CB 0.842 69.798 68.868 0.146 0.000 0.988 219 T HN -0.053 nan 8.240 nan 0.000 0.539 220 P HA -0.070 nan 4.420 nan 0.000 0.216 220 P C 1.256 178.718 177.300 0.269 0.000 1.150 220 P CA 0.581 63.781 63.100 0.165 0.000 0.837 220 P CB -0.138 31.636 31.700 0.122 0.000 0.786 221 F N 0.553 120.578 119.950 0.125 0.000 2.075 221 F HA -0.188 4.333 4.527 -0.010 0.000 0.297 221 F C 1.948 177.850 175.800 0.171 0.000 1.113 221 F CA 1.391 59.497 58.000 0.178 0.000 1.218 221 F CB -1.059 38.054 39.000 0.189 0.000 0.984 221 F HN -0.238 nan 8.300 nan 0.000 0.472 222 I N 0.552 121.092 120.570 -0.050 0.000 2.179 222 I HA -0.246 3.918 4.170 -0.009 0.000 0.242 222 I C 2.614 178.690 176.117 -0.068 0.000 1.088 222 I CA 1.289 62.467 61.300 -0.204 0.000 1.357 222 I CB -1.175 36.751 38.000 -0.123 0.000 1.051 222 I HN 0.203 nan 8.210 nan 0.000 0.409 223 R N -0.299 120.219 120.500 0.031 0.000 2.083 223 R HA -0.235 4.099 4.340 -0.009 0.000 0.237 223 R C 2.356 178.696 176.300 0.066 0.000 1.137 223 R CA 1.641 57.768 56.100 0.046 0.000 0.951 223 R CB -0.713 29.635 30.300 0.080 0.000 0.851 223 R HN 0.332 nan 8.270 nan 0.000 0.434 224 Y N 1.083 121.404 120.300 0.035 0.000 2.181 224 Y HA -0.205 4.339 4.550 -0.010 0.000 0.288 224 Y C 2.260 178.173 175.900 0.022 0.000 1.146 224 Y CA 1.315 59.445 58.100 0.051 0.000 1.164 224 Y CB -0.346 38.178 38.460 0.106 0.000 0.982 224 Y HN 0.083 nan 8.280 nan 0.000 0.515 225 A N 0.110 122.923 122.820 -0.012 0.000 1.908 225 A HA -0.283 4.032 4.320 -0.009 0.000 0.218 225 A C 2.101 179.584 177.584 -0.169 0.000 1.181 225 A CA 2.090 54.053 52.037 -0.122 0.000 0.627 225 A CB -0.760 18.128 19.000 -0.187 0.000 0.818 225 A HN 0.668 nan 8.150 nan 0.000 0.445 226 Q N -0.870 118.848 119.800 -0.137 0.000 2.119 226 Q HA -0.055 4.279 4.340 -0.009 0.000 0.201 226 Q C 2.300 178.221 176.000 -0.132 0.000 0.972 226 Q CA 1.227 56.962 55.803 -0.113 0.000 0.847 226 Q CB -0.356 28.336 28.738 -0.077 0.000 0.903 226 Q HN 0.690 nan 8.270 nan 0.000 0.433 227 A N 0.704 123.418 122.820 -0.176 0.000 2.121 227 A HA -0.093 4.222 4.320 -0.009 0.000 0.218 227 A C 1.639 179.069 177.584 -0.257 0.000 1.154 227 A CA 0.857 52.777 52.037 -0.195 0.000 0.679 227 A CB 0.053 18.934 19.000 -0.198 0.000 0.795 227 A HN 0.079 nan 8.150 nan 0.000 0.458 228 R N -1.248 119.055 120.500 -0.328 0.000 2.432 228 R HA 0.199 4.533 4.340 -0.009 0.000 0.260 228 R C 1.031 177.242 176.300 -0.147 0.000 0.935 228 R CA 0.523 56.466 56.100 -0.262 0.000 1.080 228 R CB -0.490 29.605 30.300 -0.340 0.000 1.155 228 R HN 0.723 nan 8.270 nan 0.000 0.531 229 G N 2.321 111.047 108.800 -0.124 0.000 2.221 229 G HA2 -0.266 3.689 3.960 -0.009 0.000 0.265 229 G HA3 -0.266 3.689 3.960 -0.009 0.000 0.265 229 G C -0.085 174.774 174.900 -0.067 0.000 1.041 229 G CA 0.234 45.286 45.100 -0.080 0.000 0.807 229 G HN 0.081 nan 8.290 nan 0.000 0.502 230 K N -0.109 120.242 120.400 -0.082 0.000 2.090 230 K HA 0.408 4.723 4.320 -0.009 0.000 0.250 230 K C 0.648 177.209 176.600 -0.065 0.000 1.004 230 K CA -0.747 55.501 56.287 -0.066 0.000 0.919 230 K CB 0.768 33.224 32.500 -0.072 0.000 1.045 230 K HN 0.505 nan 8.250 nan 0.000 0.471 231 Q N 1.014 120.784 119.800 -0.049 0.000 2.332 231 Q HA 0.099 4.433 4.340 -0.009 0.000 0.263 231 Q C -0.726 175.198 176.000 -0.127 0.000 0.979 231 Q CA 0.105 55.877 55.803 -0.051 0.000 0.885 231 Q CB 0.576 29.308 28.738 -0.010 0.000 1.218 231 Q HN 0.686 nan 8.270 nan 0.000 0.405 232 T N 1.597 116.056 114.554 -0.159 0.000 2.893 232 T HA 0.698 5.042 4.350 -0.009 0.000 0.291 232 T C -0.313 174.169 174.700 -0.363 0.000 1.028 232 T CA -0.827 61.131 62.100 -0.236 0.000 0.995 232 T CB 0.915 69.667 68.868 -0.192 0.000 1.051 232 T HN 0.522 nan 8.240 nan 0.000 0.470 233 I N 2.266 122.584 120.570 -0.420 0.000 2.466 233 I HA 0.508 4.673 4.170 -0.009 0.000 0.289 233 I C 0.127 176.139 176.117 -0.176 0.000 1.026 233 I CA -0.877 60.091 61.300 -0.553 0.000 1.078 233 I CB 2.099 39.410 38.000 -1.149 0.000 1.249 233 I HN 0.805 nan 8.210 nan 0.000 0.429 234 S N 3.396 119.040 115.700 -0.095 0.000 2.638 234 S HA 0.541 5.006 4.470 -0.009 0.000 0.298 234 S C 1.131 175.774 174.600 0.071 0.000 1.111 234 S CA -0.092 58.117 58.200 0.015 0.000 1.027 234 S CB 1.761 64.951 63.200 -0.016 0.000 1.064 234 S HN 0.813 nan 8.310 nan 0.000 0.525 235 G N 1.419 110.269 108.800 0.084 0.000 2.471 235 G HA2 0.050 4.004 3.960 -0.009 0.000 0.219 235 G HA3 0.050 4.004 3.960 -0.009 0.000 0.219 235 G C 1.458 176.356 174.900 -0.004 0.000 1.125 235 G CA 0.755 45.895 45.100 0.068 0.000 0.775 235 G HN 1.018 nan 8.290 nan 0.000 0.548 236 A N 1.321 124.126 122.820 -0.025 0.000 1.902 236 A HA 0.231 4.546 4.320 -0.009 0.000 0.217 236 A C 2.812 180.361 177.584 -0.058 0.000 1.181 236 A CA 2.142 54.140 52.037 -0.065 0.000 0.623 236 A CB -0.755 18.218 19.000 -0.045 0.000 0.818 236 A HN 0.730 nan 8.150 nan 0.000 0.443 237 A N -0.527 122.280 122.820 -0.023 0.000 1.940 237 A HA -0.023 4.291 4.320 -0.009 0.000 0.219 237 A C 2.231 179.804 177.584 -0.018 0.000 1.176 237 A CA 1.864 53.892 52.037 -0.015 0.000 0.631 237 A CB -0.907 18.090 19.000 -0.005 0.000 0.814 237 A HN 0.399 nan 8.150 nan 0.000 0.446 238 V N 0.187 120.104 119.914 0.005 0.000 2.295 238 V HA -0.270 3.845 4.120 -0.009 0.000 0.246 238 V C 2.422 178.486 176.094 -0.050 0.000 1.049 238 V CA 2.055 64.365 62.300 0.016 0.000 1.024 238 V CB -0.679 31.191 31.823 0.078 0.000 0.648 238 V HN 0.580 nan 8.190 nan 0.000 0.447 239 I N -0.323 120.176 120.570 -0.118 0.000 2.226 239 I HA -0.203 3.962 4.170 -0.009 0.000 0.245 239 I C 2.373 178.337 176.117 -0.254 0.000 1.100 239 I CA 1.223 62.380 61.300 -0.238 0.000 1.374 239 I CB -0.379 37.370 38.000 -0.417 0.000 1.057 239 I HN 0.157 nan 8.210 nan 0.000 0.413 240 V N 0.601 120.395 119.914 -0.201 0.000 2.307 240 V HA -0.258 3.857 4.120 -0.009 0.000 0.245 240 V C 2.339 178.382 176.094 -0.084 0.000 1.045 240 V CA 1.546 63.748 62.300 -0.165 0.000 1.024 240 V CB -0.497 31.292 31.823 -0.056 0.000 0.651 240 V HN 0.348 nan 8.190 nan 0.000 0.449 241 L N 0.861 122.060 121.223 -0.041 0.000 2.093 241 L HA -0.173 4.162 4.340 -0.009 0.000 0.208 241 L C 2.676 179.548 176.870 0.002 0.000 1.085 241 L CA 2.150 56.985 54.840 -0.009 0.000 0.755 241 L CB -0.924 41.129 42.059 -0.010 0.000 0.904 241 L HN 0.609 nan 8.230 nan 0.000 0.435 242 Q N -0.884 118.913 119.800 -0.005 0.000 2.124 242 Q HA -0.166 4.168 4.340 -0.009 0.000 0.202 242 Q C 1.935 177.969 176.000 0.056 0.000 0.977 242 Q CA 1.718 57.538 55.803 0.029 0.000 0.850 242 Q CB -0.606 28.154 28.738 0.036 0.000 0.901 242 Q HN 0.477 nan 8.270 nan 0.000 0.429 243 A N 1.317 124.157 122.820 0.032 0.000 1.898 243 A HA -0.055 4.259 4.320 -0.009 0.000 0.216 243 A C 2.388 180.070 177.584 0.162 0.000 1.181 243 A CA 1.297 53.391 52.037 0.095 0.000 0.620 243 A CB -0.755 18.179 19.000 -0.109 0.000 0.819 243 A HN 0.229 nan 8.150 nan 0.000 0.442 244 V N 0.624 120.614 119.914 0.126 0.000 2.324 244 V HA -0.271 3.844 4.120 -0.009 0.000 0.250 244 V C 2.572 178.734 176.094 0.112 0.000 1.060 244 V CA 2.284 64.665 62.300 0.135 0.000 1.042 244 V CB -0.733 31.137 31.823 0.079 0.000 0.650 244 V HN 0.549 nan 8.190 nan 0.000 0.450 245 E N -0.210 120.024 120.200 0.056 0.000 2.110 245 E HA -0.239 4.106 4.350 -0.009 0.000 0.193 245 E C 2.276 178.831 176.600 -0.074 0.000 0.988 245 E CA 1.261 57.663 56.400 0.003 0.000 0.804 245 E CB -0.262 29.438 29.700 -0.001 0.000 0.745 245 E HN 0.716 nan 8.360 nan 0.000 0.458 246 Q N -0.134 119.626 119.800 -0.067 0.000 2.061 246 Q HA -0.154 4.180 4.340 -0.009 0.000 0.204 246 Q C 2.080 177.759 176.000 -0.536 0.000 0.984 246 Q CA 1.382 56.979 55.803 -0.344 0.000 0.846 246 Q CB -0.341 28.326 28.738 -0.118 0.000 0.902 246 Q HN 0.228 nan 8.270 nan 0.000 0.421 247 F N 1.603 121.459 119.950 -0.158 0.000 2.126 247 F HA -0.248 4.273 4.527 -0.011 0.000 0.299 247 F C 2.283 178.019 175.800 -0.105 0.000 1.096 247 F CA 1.772 59.762 58.000 -0.017 0.000 1.255 247 F CB 0.078 39.097 39.000 0.032 0.000 0.997 247 F HN 0.071 nan 8.300 nan 0.000 0.479 248 E N 0.276 120.556 120.200 0.134 0.000 2.106 248 E HA -0.190 4.154 4.350 -0.009 0.000 0.192 248 E C 2.275 178.813 176.600 -0.104 0.000 0.984 248 E CA 1.161 57.596 56.400 0.057 0.000 0.806 248 E CB -0.211 29.533 29.700 0.073 0.000 0.750 248 E HN 0.512 nan 8.360 nan 0.000 0.458 249 L N 0.117 121.209 121.223 -0.217 0.000 2.046 249 L HA -0.208 4.127 4.340 -0.009 0.000 0.208 249 L C 2.319 179.081 176.870 -0.180 0.000 1.077 249 L CA 1.066 55.757 54.840 -0.248 0.000 0.747 249 L CB -0.414 41.418 42.059 -0.379 0.000 0.896 249 L HN 0.254 nan 8.230 nan 0.000 0.432 250 Y N -0.512 119.688 120.300 -0.167 0.000 2.243 250 Y HA -0.130 4.413 4.550 -0.011 0.000 0.293 250 Y C 2.894 178.609 175.900 -0.309 0.000 1.124 250 Y CA 1.242 59.252 58.100 -0.150 0.000 1.159 250 Y CB -1.327 37.127 38.460 -0.011 0.000 1.008 250 Y HN 0.286 nan 8.280 nan 0.000 0.527 251 T N -5.104 109.236 114.554 -0.357 0.000 2.990 251 T HA 0.119 4.463 4.350 -0.009 0.000 0.250 251 T C 0.237 174.802 174.700 -0.225 0.000 1.041 251 T CA 0.599 62.408 62.100 -0.485 0.000 1.010 251 T CB -0.538 67.856 68.868 -0.790 0.000 1.003 251 T HN 0.514 nan 8.240 nan 0.000 0.499 252 H N 0.767 119.819 119.070 -0.030 0.000 2.992 252 H HA -0.118 4.433 4.556 -0.009 0.000 0.266 252 H C -0.346 174.999 175.328 0.028 0.000 1.200 252 H CA 0.710 56.766 56.048 0.013 0.000 1.135 252 H CB -1.806 27.976 29.762 0.033 0.000 1.282 252 H HN 0.534 nan 8.280 nan 0.000 0.351 253 Q N 0.436 120.309 119.800 0.122 0.000 2.337 253 Q HA 0.382 4.717 4.340 -0.009 0.000 0.270 253 Q C -0.213 175.916 176.000 0.216 0.000 1.043 253 Q CA -0.874 55.022 55.803 0.156 0.000 0.794 253 Q CB 2.621 31.459 28.738 0.166 0.000 1.281 253 Q HN 0.227 nan 8.270 nan 0.000 0.446 254 R N 3.273 123.850 120.500 0.129 0.000 2.202 254 R HA 0.362 4.697 4.340 -0.009 0.000 0.334 254 R C -2.336 173.972 176.300 0.014 0.000 1.036 254 R CA -1.405 54.743 56.100 0.081 0.000 0.878 254 R CB 0.516 30.843 30.300 0.045 0.000 1.067 254 R HN 0.324 nan 8.270 nan 0.000 0.457 255 P HA 0.020 nan 4.420 nan 0.000 0.272 255 P C -0.627 176.611 177.300 -0.105 0.000 1.223 255 P CA -0.352 62.653 63.100 -0.159 0.000 0.784 255 P CB 0.945 32.417 31.700 -0.380 0.000 0.923 256 S N 0.532 116.179 115.700 -0.088 0.000 2.576 256 S HA 0.009 4.474 4.470 -0.009 0.000 0.272 256 S C 0.774 175.333 174.600 -0.068 0.000 1.352 256 S CA -0.179 57.983 58.200 -0.064 0.000 1.021 256 S CB 0.245 63.412 63.200 -0.055 0.000 0.887 256 S HN 0.363 nan 8.310 nan 0.000 0.542 257 D N 0.831 121.201 120.400 -0.049 0.000 2.149 257 D HA -0.139 4.495 4.640 -0.009 0.000 0.198 257 D C 1.756 178.032 176.300 -0.040 0.000 0.990 257 D CA 1.693 55.669 54.000 -0.041 0.000 0.839 257 D CB -0.365 40.413 40.800 -0.036 0.000 0.948 257 D HN 0.900 nan 8.370 nan 0.000 0.460 258 E N -0.016 120.160 120.200 -0.040 0.000 2.051 258 E HA -0.170 4.175 4.350 -0.009 0.000 0.192 258 E C 2.029 178.606 176.600 -0.040 0.000 0.991 258 E CA 0.540 56.919 56.400 -0.035 0.000 0.799 258 E CB -0.019 29.662 29.700 -0.032 0.000 0.748 258 E HN 0.040 nan 8.360 nan 0.000 0.449 259 L N 0.846 122.032 121.223 -0.062 0.000 2.156 259 L HA -0.065 4.270 4.340 -0.009 0.000 0.208 259 L C 2.140 178.948 176.870 -0.104 0.000 1.095 259 L CA 1.208 56.002 54.840 -0.076 0.000 0.770 259 L CB -0.289 41.690 42.059 -0.134 0.000 0.914 259 L HN 0.266 nan 8.230 nan 0.000 0.439 260 I N -1.004 119.499 120.570 -0.110 0.000 2.226 260 I HA -0.321 3.843 4.170 -0.009 0.000 0.245 260 I C 2.529 178.650 176.117 0.007 0.000 1.100 260 I CA 1.237 62.492 61.300 -0.074 0.000 1.374 260 I CB -0.552 37.441 38.000 -0.012 0.000 1.057 260 I HN 0.254 nan 8.210 nan 0.000 0.413 261 A N 0.385 123.204 122.820 -0.002 0.000 1.902 261 A HA -0.214 4.100 4.320 -0.009 0.000 0.217 261 A C 2.218 179.796 177.584 -0.010 0.000 1.181 261 A CA 1.637 53.681 52.037 0.011 0.000 0.623 261 A CB -0.550 18.450 19.000 -0.000 0.000 0.818 261 A HN 0.452 nan 8.150 nan 0.000 0.443 262 E N -0.211 119.966 120.200 -0.038 0.000 2.077 262 E HA -0.108 4.237 4.350 -0.009 0.000 0.193 262 E C 2.319 178.750 176.600 -0.283 0.000 0.989 262 E CA 0.916 57.262 56.400 -0.090 0.000 0.800 262 E CB -0.293 29.407 29.700 0.001 0.000 0.746 262 E HN 0.619 nan 8.360 nan 0.000 0.452 263 A N 1.555 124.199 122.820 -0.294 0.000 1.902 263 A HA -0.111 4.203 4.320 -0.009 0.000 0.217 263 A C 2.395 179.963 177.584 -0.027 0.000 1.181 263 A CA 1.675 53.435 52.037 -0.462 0.000 0.623 263 A CB -0.590 18.008 19.000 -0.671 0.000 0.818 263 A HN 0.290 nan 8.150 nan 0.000 0.443 264 A N -0.236 122.695 122.820 0.186 0.000 1.930 264 A HA 0.200 4.515 4.320 -0.009 0.000 0.217 264 A C 2.470 180.140 177.584 0.143 0.000 1.175 264 A CA 1.948 54.157 52.037 0.287 0.000 0.627 264 A CB -0.906 18.229 19.000 0.224 0.000 0.815 264 A HN 1.025 nan 8.150 nan 0.000 0.443 265 A N -1.478 121.375 122.820 0.055 0.000 1.930 265 A HA 0.015 4.330 4.320 -0.009 0.000 0.217 265 A C 1.984 179.586 177.584 0.031 0.000 1.175 265 A CA 1.451 53.507 52.037 0.031 0.000 0.627 265 A CB -0.636 18.369 19.000 0.008 0.000 0.815 265 A HN 0.608 nan 8.150 nan 0.000 0.443 266 F N 0.779 120.595 119.950 -0.223 0.000 2.234 266 F HA 0.043 4.565 4.527 -0.008 0.000 0.299 266 F C 2.258 177.966 175.800 -0.154 0.000 1.087 266 F CA 1.051 58.883 58.000 -0.279 0.000 1.340 266 F CB -0.143 38.469 39.000 -0.645 0.000 1.031 266 F HN 0.217 nan 8.300 nan 0.000 0.500 267 A N -0.657 122.127 122.820 -0.059 0.000 2.195 267 A HA 0.129 4.444 4.320 -0.009 0.000 0.210 267 A C 1.984 179.601 177.584 0.055 0.000 1.165 267 A CA 0.079 52.067 52.037 -0.082 0.000 0.806 267 A CB -0.300 18.616 19.000 -0.141 0.000 0.847 267 A HN 0.151 nan 8.150 nan 0.000 0.482 268 R N 0.769 121.306 120.500 0.062 0.000 2.161 268 R HA 0.009 4.343 4.340 -0.009 0.000 0.213 268 R C 1.469 177.770 176.300 0.001 0.000 1.055 268 R CA 1.064 57.203 56.100 0.064 0.000 0.996 268 R CB -1.468 28.864 30.300 0.053 0.000 0.901 268 R HN 0.660 nan 8.270 nan 0.000 0.456 269 T N 0.000 114.522 114.554 -0.053 0.000 3.816 269 T HA 0.000 4.344 4.350 -0.009 0.000 0.228 269 T CA 0.000 62.053 62.100 -0.078 0.000 1.349 269 T CB 0.000 68.793 68.868 -0.125 0.000 0.612 269 T HN 0.000 nan 8.240 nan 0.000 0.658