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 3b77_1_F DATA FIRST_RESID 15 DATA SEQUENCE IGQVIHPDDF DKAAADDYVL HEDGEKIYFL IKSKTDEYCF TNLALVHLDG DATA SEQUENCE XXXXXXKRVL YRYPYAHYPI RHVXFETAGT VDLDVEIKFE IGGKHYSIDV DATA SEQUENCE DKKQLEHVKD LYKALLAIAE KQYEGQKXLE FANSSLNHSV TILGGLRQGD DATA SEQUENCE XNVPQTFKDL SQESFDWLQG HYYKWNQKDF GSFYEKYIN 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 15 I HA 0.000 nan 4.170 nan 0.000 0.288 15 I C 0.000 176.183 176.117 0.111 0.000 1.063 15 I CA 0.000 61.351 61.300 0.085 0.000 1.566 15 I CB 0.000 38.040 38.000 0.067 0.000 1.214 16 G N 2.302 111.188 108.800 0.144 0.000 2.634 16 G HA2 0.584 4.545 3.960 0.001 0.000 0.255 16 G HA3 0.584 4.545 3.960 0.001 0.000 0.255 16 G C -0.256 174.743 174.900 0.165 0.000 1.205 16 G CA -0.083 45.125 45.100 0.180 0.000 0.884 16 G HN 0.933 nan 8.290 nan 0.000 0.549 17 Q N -0.464 119.436 119.800 0.167 0.000 2.340 17 Q HA 0.324 4.665 4.340 0.001 0.000 0.268 17 Q C -0.590 175.493 176.000 0.137 0.000 1.031 17 Q CA -0.754 55.130 55.803 0.134 0.000 0.804 17 Q CB 2.244 31.044 28.738 0.103 0.000 1.286 17 Q HN 0.273 nan 8.270 nan 0.000 0.448 18 V N 4.187 124.160 119.914 0.098 0.000 2.446 18 V HA 0.079 4.199 4.120 0.001 0.000 0.276 18 V C 0.572 176.640 176.094 -0.044 0.000 1.030 18 V CA -0.166 62.134 62.300 0.001 0.000 1.033 18 V CB 0.005 31.770 31.823 -0.096 0.000 0.993 18 V HN 0.542 nan 8.190 nan 0.000 0.477 19 I N 4.375 124.960 120.570 0.024 0.000 2.519 19 I HA 0.216 4.386 4.170 0.001 0.000 0.287 19 I C 0.622 176.737 176.117 -0.003 0.000 1.047 19 I CA -0.162 61.185 61.300 0.079 0.000 1.381 19 I CB 0.371 38.499 38.000 0.213 0.000 1.417 19 I HN 0.630 nan 8.210 nan 0.000 0.540 20 H N 7.477 126.439 119.070 -0.180 0.000 2.683 20 H HA 0.121 4.678 4.556 0.001 0.000 0.339 20 H C -1.696 173.212 175.328 -0.700 0.000 1.081 20 H CA -1.268 54.579 56.048 -0.336 0.000 1.432 20 H CB 1.776 31.401 29.762 -0.228 0.000 1.462 20 H HN 0.257 nan 8.280 nan 0.000 0.557 21 P HA -0.214 nan 4.420 nan 0.000 0.220 21 P C 1.074 177.790 177.300 -0.974 0.000 1.155 21 P CA 2.463 64.476 63.100 -1.811 0.000 0.880 21 P CB -0.255 30.842 31.700 -1.004 0.000 0.790 22 D N -0.860 119.298 120.400 -0.404 0.000 2.265 22 D HA -0.167 4.473 4.640 0.001 0.000 0.208 22 D C 1.265 177.513 176.300 -0.086 0.000 0.977 22 D CA 1.284 55.225 54.000 -0.098 0.000 0.871 22 D CB -0.765 40.100 40.800 0.109 0.000 0.925 22 D HN 0.258 nan 8.370 nan 0.000 0.485 23 D N -1.417 118.908 120.400 -0.124 0.000 2.402 23 D HA 0.137 4.777 4.640 0.001 0.000 0.216 23 D C 0.861 177.235 176.300 0.123 0.000 1.128 23 D CA -0.385 53.614 54.000 -0.001 0.000 0.833 23 D CB 0.170 40.988 40.800 0.030 0.000 0.971 23 D HN 0.356 nan 8.370 nan 0.000 0.503 24 F N 2.313 122.263 119.950 -0.000 0.000 2.134 24 F HA -0.120 4.407 4.527 0.001 0.000 0.299 24 F C 2.090 177.902 175.800 0.019 0.000 1.097 24 F CA 0.872 58.874 58.000 0.004 0.000 1.264 24 F CB -0.870 38.121 39.000 -0.014 0.000 1.001 24 F HN 0.041 nan 8.300 nan 0.000 0.479 25 D N -0.041 120.478 120.400 0.199 0.000 2.310 25 D HA -0.171 4.470 4.640 0.001 0.000 0.212 25 D C 1.349 177.691 176.300 0.070 0.000 0.965 25 D CA 0.990 55.049 54.000 0.100 0.000 0.879 25 D CB -0.817 40.005 40.800 0.036 0.000 0.921 25 D HN 0.248 nan 8.370 nan 0.000 0.510 26 K N -0.106 120.342 120.400 0.081 0.000 2.426 26 K HA 0.316 4.636 4.320 0.001 0.000 0.193 26 K C 0.716 177.361 176.600 0.074 0.000 1.028 26 K CA 0.202 56.525 56.287 0.061 0.000 1.047 26 K CB 0.493 33.025 32.500 0.052 0.000 0.821 26 K HN 0.166 nan 8.250 nan 0.000 0.513 27 A N 0.773 123.655 122.820 0.103 0.000 2.302 27 A HA 0.509 4.829 4.320 0.001 0.000 0.285 27 A C 1.264 178.899 177.584 0.084 0.000 1.105 27 A CA 0.036 52.134 52.037 0.102 0.000 0.816 27 A CB 0.701 19.777 19.000 0.126 0.000 1.067 27 A HN 0.195 nan 8.150 nan 0.000 0.489 28 A N 1.358 124.234 122.820 0.092 0.000 1.933 28 A HA 0.139 4.460 4.320 0.001 0.000 0.218 28 A C 2.264 179.965 177.584 0.196 0.000 1.175 28 A CA 2.259 54.371 52.037 0.125 0.000 0.628 28 A CB -0.991 18.086 19.000 0.128 0.000 0.814 28 A HN 1.704 nan 8.150 nan 0.000 0.444 29 A N -0.364 122.556 122.820 0.167 0.000 2.070 29 A HA -0.158 4.163 4.320 0.001 0.000 0.220 29 A C 1.737 179.402 177.584 0.135 0.000 1.159 29 A CA 1.972 54.126 52.037 0.195 0.000 0.656 29 A CB -0.628 18.423 19.000 0.084 0.000 0.800 29 A HN 0.537 nan 8.150 nan 0.000 0.453 30 D N 0.043 120.488 120.400 0.076 0.000 2.178 30 D HA -0.137 4.503 4.640 0.001 0.000 0.201 30 D C 1.282 177.610 176.300 0.046 0.000 0.980 30 D CA 1.254 55.304 54.000 0.083 0.000 0.842 30 D CB -0.110 40.769 40.800 0.131 0.000 0.948 30 D HN 0.397 nan 8.370 nan 0.000 0.472 31 D N -0.804 119.508 120.400 -0.147 0.000 2.178 31 D HA -0.169 4.472 4.640 0.001 0.000 0.201 31 D C 0.885 176.860 176.300 -0.541 0.000 0.980 31 D CA 0.886 54.636 54.000 -0.415 0.000 0.842 31 D CB -0.053 40.301 40.800 -0.743 0.000 0.948 31 D HN 0.476 nan 8.370 nan 0.000 0.472 32 Y N 0.063 120.346 120.300 -0.028 0.000 2.468 32 Y HA 0.179 4.729 4.550 0.001 0.000 0.268 32 Y C 0.701 176.528 175.900 -0.122 0.000 1.177 32 Y CA -0.323 57.736 58.100 -0.069 0.000 1.265 32 Y CB 0.262 38.677 38.460 -0.075 0.000 1.103 32 Y HN -0.308 nan 8.280 nan 0.000 0.522 33 V N 2.311 122.149 119.914 -0.127 0.000 2.649 33 V HA 0.040 4.161 4.120 0.001 0.000 0.292 33 V C 0.487 176.334 176.094 -0.412 0.000 1.055 33 V CA -0.704 61.413 62.300 -0.304 0.000 1.023 33 V CB 1.337 32.881 31.823 -0.465 0.000 0.992 33 V HN 0.194 nan 8.190 nan 0.000 0.480 34 L N 5.609 126.676 121.223 -0.260 0.000 2.423 34 L HA 0.234 4.575 4.340 0.001 0.000 0.249 34 L C 1.448 178.234 176.870 -0.141 0.000 1.276 34 L CA -0.309 54.443 54.840 -0.146 0.000 1.199 34 L CB -0.736 41.289 42.059 -0.058 0.000 1.407 34 L HN 0.753 nan 8.230 nan 0.000 0.410 35 H N 0.763 119.831 119.070 -0.003 0.000 2.421 35 H HA -0.147 4.410 4.556 0.001 0.000 0.298 35 H C 1.506 176.836 175.328 0.002 0.000 1.087 35 H CA 1.328 57.375 56.048 -0.001 0.000 1.330 35 H CB 0.219 29.975 29.762 -0.011 0.000 1.388 35 H HN 0.534 nan 8.280 nan 0.000 0.526 36 E N 0.733 121.000 120.200 0.111 0.000 2.118 36 E HA -0.135 4.216 4.350 0.001 0.000 0.195 36 E C 0.758 177.384 176.600 0.043 0.000 0.992 36 E CA 1.394 57.831 56.400 0.063 0.000 0.804 36 E CB -0.056 29.669 29.700 0.042 0.000 0.741 36 E HN 0.530 nan 8.360 nan 0.000 0.458 37 D N -1.271 119.148 120.400 0.032 0.000 2.395 37 D HA 0.250 4.891 4.640 0.001 0.000 0.226 37 D C 0.511 176.831 176.300 0.033 0.000 1.146 37 D CA 0.539 54.554 54.000 0.024 0.000 0.830 37 D CB 0.592 41.401 40.800 0.015 0.000 0.958 37 D HN 0.208 nan 8.370 nan 0.000 0.501 38 G N 1.177 110.006 108.800 0.049 0.000 2.153 38 G HA2 -0.369 3.592 3.960 0.001 0.000 0.252 38 G HA3 -0.369 3.592 3.960 0.001 0.000 0.252 38 G C 0.202 175.143 174.900 0.068 0.000 0.994 38 G CA 0.039 45.177 45.100 0.063 0.000 0.698 38 G HN 0.461 nan 8.290 nan 0.000 0.521 39 E N 0.303 120.524 120.200 0.034 0.000 2.384 39 E HA 0.420 4.771 4.350 0.001 0.000 0.266 39 E C 0.303 176.914 176.600 0.019 0.000 1.012 39 E CA 0.016 56.429 56.400 0.021 0.000 0.901 39 E CB 0.293 29.963 29.700 -0.050 0.000 0.967 39 E HN 0.381 nan 8.360 nan 0.000 0.435 40 K N 5.116 125.551 120.400 0.058 0.000 2.443 40 K HA 0.324 4.644 4.320 0.001 0.000 0.252 40 K C -0.968 175.569 176.600 -0.104 0.000 0.933 40 K CA -0.669 55.604 56.287 -0.024 0.000 0.792 40 K CB 0.983 33.445 32.500 -0.064 0.000 1.185 40 K HN 0.488 nan 8.250 nan 0.000 0.425 41 I N 5.124 125.586 120.570 -0.180 0.000 2.416 41 I HA 0.075 4.246 4.170 0.001 0.000 0.288 41 I C -0.078 175.825 176.117 -0.357 0.000 1.051 41 I CA -0.131 60.996 61.300 -0.288 0.000 1.375 41 I CB 0.528 38.183 38.000 -0.575 0.000 1.407 41 I HN 0.787 nan 8.210 nan 0.000 0.516 42 Y N 5.110 125.330 120.300 -0.134 0.000 2.462 42 Y HA 0.325 4.876 4.550 0.001 0.000 0.253 42 Y C 0.001 175.980 175.900 0.132 0.000 1.095 42 Y CA -0.070 58.031 58.100 0.002 0.000 1.283 42 Y CB 0.742 39.087 38.460 -0.191 0.000 1.138 42 Y HN 0.405 nan 8.280 nan 0.000 0.522 43 F N 0.443 120.346 119.950 -0.078 0.000 2.651 43 F HA 0.456 4.984 4.527 0.001 0.000 0.327 43 F C -2.102 173.727 175.800 0.047 0.000 1.133 43 F CA -1.337 56.694 58.000 0.050 0.000 1.076 43 F CB 1.281 40.289 39.000 0.014 0.000 1.315 43 F HN -0.339 nan 8.300 nan 0.000 0.499 44 L N 7.017 128.248 121.223 0.013 0.000 2.406 44 L HA 0.707 5.047 4.340 0.001 0.000 0.272 44 L C -1.599 175.419 176.870 0.246 0.000 0.980 44 L CA -0.467 54.451 54.840 0.130 0.000 0.831 44 L CB 1.589 43.602 42.059 -0.076 0.000 1.253 44 L HN 0.485 nan 8.230 nan 0.000 0.406 45 I N 4.973 125.792 120.570 0.415 0.000 2.354 45 I HA 0.402 4.573 4.170 0.001 0.000 0.286 45 I C -0.288 176.064 176.117 0.391 0.000 1.007 45 I CA -0.534 61.017 61.300 0.418 0.000 1.167 45 I CB 1.392 39.715 38.000 0.539 0.000 1.320 45 I HN 0.540 nan 8.210 nan 0.000 0.458 46 K N 5.220 125.782 120.400 0.269 0.000 2.213 46 K HA 0.525 4.845 4.320 0.001 0.000 0.270 46 K C -0.404 176.322 176.600 0.211 0.000 1.002 46 K CA -0.266 56.148 56.287 0.212 0.000 0.868 46 K CB 1.506 34.097 32.500 0.151 0.000 1.093 46 K HN 0.655 nan 8.250 nan 0.000 0.454 47 S N 2.694 118.520 115.700 0.209 0.000 2.689 47 S HA 0.234 4.705 4.470 0.001 0.000 0.306 47 S C 0.970 175.643 174.600 0.121 0.000 1.104 47 S CA -0.692 57.619 58.200 0.185 0.000 0.973 47 S CB 1.680 65.033 63.200 0.255 0.000 1.121 47 S HN 0.795 nan 8.310 nan 0.000 0.523 48 K N -0.034 120.427 120.400 0.103 0.000 2.113 48 K HA -0.120 4.200 4.320 0.001 0.000 0.208 48 K C 1.554 178.190 176.600 0.060 0.000 1.047 48 K CA 2.235 58.565 56.287 0.073 0.000 0.928 48 K CB -0.512 32.028 32.500 0.065 0.000 0.716 48 K HN 0.851 nan 8.250 nan 0.000 0.446 49 T N -3.269 111.327 114.554 0.070 0.000 2.978 49 T HA 0.132 4.483 4.350 0.001 0.000 0.248 49 T C -0.003 174.714 174.700 0.028 0.000 1.018 49 T CA -0.289 61.840 62.100 0.048 0.000 1.026 49 T CB 0.278 69.180 68.868 0.056 0.000 1.032 49 T HN -0.004 nan 8.240 nan 0.000 0.485 50 D N 0.280 120.706 120.400 0.044 0.000 2.477 50 D HA 0.669 5.309 4.640 0.001 0.000 0.234 50 D C -1.125 175.109 176.300 -0.110 0.000 1.048 50 D CA -0.576 53.382 54.000 -0.071 0.000 0.959 50 D CB 2.127 42.867 40.800 -0.100 0.000 1.408 50 D HN 0.239 nan 8.370 nan 0.000 0.496 51 E N 0.391 120.443 120.200 -0.247 0.000 2.260 51 E HA 0.318 4.669 4.350 0.001 0.000 0.266 51 E C -1.548 174.959 176.600 -0.156 0.000 0.887 51 E CA -0.701 55.644 56.400 -0.091 0.000 0.777 51 E CB 0.933 30.627 29.700 -0.009 0.000 1.205 51 E HN 0.375 nan 8.360 nan 0.000 0.414 52 Y N 2.455 122.890 120.300 0.225 0.000 2.388 52 Y HA 0.359 4.910 4.550 0.001 0.000 0.328 52 Y C -0.337 175.611 175.900 0.079 0.000 0.963 52 Y CA -0.914 57.271 58.100 0.141 0.000 1.240 52 Y CB 1.299 39.902 38.460 0.238 0.000 1.118 52 Y HN 0.407 nan 8.280 nan 0.000 0.484 53 C N 6.301 125.609 119.300 0.012 0.000 2.264 53 C HA 0.577 5.037 4.460 0.001 0.000 0.322 53 C C -0.771 174.140 174.990 -0.132 0.000 1.210 53 C CA -1.103 57.909 59.018 -0.010 0.000 1.539 53 C CB -1.726 25.991 27.740 -0.039 0.000 2.167 53 C HN 0.688 nan 8.230 nan 0.000 0.463 54 F N 4.965 124.948 119.950 0.055 0.000 2.371 54 F HA 0.442 4.969 4.527 0.001 0.000 0.363 54 F C 1.218 176.976 175.800 -0.071 0.000 1.122 54 F CA -0.132 57.883 58.000 0.025 0.000 1.129 54 F CB 1.221 40.213 39.000 -0.014 0.000 1.173 54 F HN 0.641 nan 8.300 nan 0.000 0.489 55 T N -1.396 113.259 114.554 0.169 0.000 2.889 55 T HA 0.221 4.572 4.350 0.001 0.000 0.278 55 T C 1.083 176.048 174.700 0.441 0.000 0.995 55 T CA -0.825 61.402 62.100 0.211 0.000 0.966 55 T CB 1.075 69.994 68.868 0.085 0.000 1.237 55 T HN 0.479 nan 8.240 nan 0.000 0.591 56 N N 0.203 119.209 118.700 0.510 0.000 2.550 56 N HA -0.003 4.737 4.740 0.001 0.000 0.186 56 N C 1.280 177.114 175.510 0.540 0.000 1.110 56 N CA 0.676 54.057 53.050 0.552 0.000 0.912 56 N CB -0.483 38.292 38.487 0.480 0.000 0.968 56 N HN 0.677 nan 8.380 nan 0.000 0.448 57 L N -1.734 119.678 121.223 0.315 0.000 2.766 57 L HA 0.550 4.890 4.340 0.001 0.000 0.241 57 L C 0.683 177.283 176.870 -0.449 0.000 1.080 57 L CA 0.071 54.970 54.840 0.100 0.000 0.909 57 L CB 0.311 42.398 42.059 0.047 0.000 1.277 57 L HN 0.205 nan 8.230 nan 0.000 0.510 58 A N 0.170 122.622 122.820 -0.613 0.000 2.564 58 A HA 0.610 4.930 4.320 0.001 0.000 0.291 58 A C -2.199 175.123 177.584 -0.438 0.000 1.102 58 A CA -0.458 51.093 52.037 -0.811 0.000 0.660 58 A CB 1.238 20.048 19.000 -0.317 0.000 1.283 58 A HN -0.077 nan 8.150 nan 0.000 0.430 59 L N 1.096 122.148 121.223 -0.284 0.000 2.265 59 L HA 0.681 5.022 4.340 0.001 0.000 0.289 59 L C -1.013 175.778 176.870 -0.131 0.000 1.033 59 L CA -0.250 54.456 54.840 -0.224 0.000 0.814 59 L CB 1.059 42.988 42.059 -0.216 0.000 1.203 59 L HN 0.423 nan 8.230 nan 0.000 0.423 60 V N 5.867 125.700 119.914 -0.135 0.000 2.350 60 V HA 0.347 4.467 4.120 0.001 0.000 0.276 60 V C -0.306 175.798 176.094 0.017 0.000 1.028 60 V CA -0.503 61.757 62.300 -0.066 0.000 0.860 60 V CB 0.855 32.642 31.823 -0.061 0.000 0.990 60 V HN 0.809 nan 8.190 nan 0.000 0.453 61 H N 5.680 124.721 119.070 -0.049 0.000 2.646 61 H HA 0.517 5.074 4.556 0.001 0.000 0.328 61 H C -1.591 173.725 175.328 -0.020 0.000 0.998 61 H CA -1.073 54.977 56.048 0.003 0.000 1.225 61 H CB 1.648 31.539 29.762 0.216 0.000 1.457 61 H HN 0.468 nan 8.280 nan 0.000 0.505 62 L N 5.604 126.689 121.223 -0.230 0.000 2.259 62 L HA 0.131 4.472 4.340 0.001 0.000 0.288 62 L C 0.058 176.651 176.870 -0.462 0.000 1.051 62 L CA -0.160 54.484 54.840 -0.328 0.000 0.824 62 L CB 0.834 42.778 42.059 -0.191 0.000 1.206 62 L HN 0.612 nan 8.230 nan 0.000 0.429 63 D N 2.228 122.314 120.400 -0.523 0.000 2.232 63 D HA 0.592 5.232 4.640 0.001 0.000 0.242 63 D C 0.120 176.338 176.300 -0.137 0.000 1.093 63 D CA -0.173 53.615 54.000 -0.352 0.000 0.845 63 D CB 1.661 42.339 40.800 -0.203 0.000 1.124 63 D HN 0.522 nan 8.370 nan 0.000 0.467 72 R N 1.254 121.697 120.500 -0.095 0.000 2.437 72 R HA 0.599 4.939 4.340 0.001 0.000 0.310 72 R C -0.665 175.509 176.300 -0.209 0.000 0.955 72 R CA -1.058 54.959 56.100 -0.140 0.000 0.851 72 R CB 1.619 31.833 30.300 -0.144 0.000 1.161 72 R HN 0.443 nan 8.270 nan 0.000 0.446 73 V N 4.623 124.393 119.914 -0.241 0.000 2.432 73 V HA 0.168 4.289 4.120 0.001 0.000 0.271 73 V C 0.286 176.058 176.094 -0.536 0.000 1.046 73 V CA -0.648 61.426 62.300 -0.378 0.000 0.945 73 V CB 1.130 32.739 31.823 -0.355 0.000 0.992 73 V HN 0.478 nan 8.190 nan 0.000 0.471 74 L N 7.325 128.202 121.223 -0.578 0.000 2.268 74 L HA 0.461 4.801 4.340 0.001 0.000 0.289 74 L C -0.704 175.813 176.870 -0.588 0.000 1.064 74 L CA 0.267 54.774 54.840 -0.556 0.000 0.824 74 L CB 0.120 41.812 42.059 -0.613 0.000 1.202 74 L HN 0.510 nan 8.230 nan 0.000 0.433 75 Y N 4.180 124.298 120.300 -0.304 0.000 2.419 75 Y HA 0.626 5.177 4.550 0.001 0.000 0.328 75 Y C 0.214 175.830 175.900 -0.474 0.000 1.162 75 Y CA -0.537 57.325 58.100 -0.396 0.000 1.174 75 Y CB 1.292 39.569 38.460 -0.306 0.000 1.228 75 Y HN 0.499 nan 8.280 nan 0.000 0.473 76 R N 2.077 122.272 120.500 -0.509 0.000 2.514 76 R HA 0.444 4.784 4.340 0.001 0.000 0.296 76 R C -2.457 173.487 176.300 -0.593 0.000 1.012 76 R CA -0.651 55.203 56.100 -0.411 0.000 0.897 76 R CB 0.606 30.788 30.300 -0.196 0.000 1.184 76 R HN 0.693 nan 8.270 nan 0.000 0.440 77 Y N 4.893 125.109 120.300 -0.141 0.000 2.686 77 Y HA 0.372 4.923 4.550 0.001 0.000 0.331 77 Y C -2.216 173.674 175.900 -0.016 0.000 0.996 77 Y CA -2.806 55.165 58.100 -0.215 0.000 1.293 77 Y CB 1.485 39.707 38.460 -0.397 0.000 1.092 77 Y HN 0.518 nan 8.280 nan 0.000 0.524 78 P HA 0.011 nan 4.420 nan 0.000 0.268 78 P C 0.170 177.560 177.300 0.150 0.000 1.204 78 P CA 0.093 63.233 63.100 0.066 0.000 0.768 78 P CB 0.702 32.512 31.700 0.183 0.000 0.842 79 Y N 2.403 122.815 120.300 0.187 0.000 2.165 79 Y HA -0.223 4.327 4.550 0.001 0.000 0.286 79 Y C 2.575 178.515 175.900 0.067 0.000 1.155 79 Y CA 1.723 59.882 58.100 0.098 0.000 1.164 79 Y CB -2.045 36.420 38.460 0.010 0.000 0.978 79 Y HN 0.382 nan 8.280 nan 0.000 0.513 80 A N -0.390 122.521 122.820 0.152 0.000 1.986 80 A HA -0.223 4.098 4.320 0.001 0.000 0.220 80 A C 1.619 179.048 177.584 -0.259 0.000 1.171 80 A CA 2.170 54.148 52.037 -0.099 0.000 0.640 80 A CB -0.707 18.125 19.000 -0.280 0.000 0.811 80 A HN 0.594 nan 8.150 nan 0.000 0.451 81 H N -3.920 115.170 119.070 0.034 0.000 2.705 81 H HA 0.236 4.793 4.556 0.001 0.000 0.269 81 H C -0.796 174.244 175.328 -0.480 0.000 0.998 81 H CA 0.130 56.050 56.048 -0.213 0.000 1.193 81 H CB 0.292 29.866 29.762 -0.314 0.000 1.485 81 H HN 0.562 nan 8.280 nan 0.000 0.521 82 Y N 1.197 121.618 120.300 0.202 0.000 2.535 82 Y HA 0.324 4.874 4.550 0.001 0.000 0.341 82 Y C -2.528 173.432 175.900 0.100 0.000 1.041 82 Y CA -2.806 55.385 58.100 0.152 0.000 1.307 82 Y CB 1.458 40.034 38.460 0.193 0.000 1.095 82 Y HN -0.043 nan 8.280 nan 0.000 0.534 83 P HA 0.171 nan 4.420 nan 0.000 0.271 83 P C -0.128 177.189 177.300 0.028 0.000 1.218 83 P CA 0.002 63.129 63.100 0.045 0.000 0.780 83 P CB 1.161 32.866 31.700 0.008 0.000 0.901 84 I N 3.586 124.111 120.570 -0.075 0.000 2.365 84 I HA 0.335 4.505 4.170 0.001 0.000 0.291 84 I C 0.938 176.986 176.117 -0.114 0.000 1.004 84 I CA -0.081 61.164 61.300 -0.091 0.000 1.311 84 I CB 0.527 38.369 38.000 -0.262 0.000 1.401 84 I HN 0.234 nan 8.210 nan 0.000 0.491 85 R N 4.098 124.566 120.500 -0.053 0.000 2.774 85 R HA 0.429 4.770 4.340 0.001 0.000 0.272 85 R C -0.885 175.372 176.300 -0.073 0.000 1.000 85 R CA -1.071 54.914 56.100 -0.192 0.000 0.906 85 R CB 1.428 31.568 30.300 -0.266 0.000 1.227 85 R HN 0.602 nan 8.270 nan 0.000 0.468 86 H N -1.029 118.051 119.070 0.017 0.000 2.677 86 H HA -0.136 4.421 4.556 0.001 0.000 0.321 86 H C 0.045 175.433 175.328 0.100 0.000 1.171 86 H CA 0.342 56.418 56.048 0.047 0.000 1.139 86 H CB -1.742 28.058 29.762 0.064 0.000 1.515 86 H HN 0.199 nan 8.280 nan 0.000 0.423 90 E N 3.027 122.688 120.200 -0.899 0.000 2.260 90 E HA 0.474 4.825 4.350 0.001 0.000 0.266 90 E C -0.930 175.164 176.600 -0.844 0.000 0.887 90 E CA -0.645 55.382 56.400 -0.621 0.000 0.777 90 E CB 1.758 31.250 29.700 -0.346 0.000 1.205 90 E HN 0.741 nan 8.360 nan 0.000 0.414 91 T N 0.719 114.973 114.554 -0.500 0.000 2.770 91 T HA 0.686 5.036 4.350 0.001 0.000 0.281 91 T C 0.376 174.957 174.700 -0.199 0.000 0.981 91 T CA -0.495 61.416 62.100 -0.315 0.000 0.955 91 T CB 1.366 70.172 68.868 -0.103 0.000 1.060 91 T HN 0.406 nan 8.240 nan 0.000 0.531 92 A N 0.037 122.794 122.820 -0.106 0.000 2.303 92 A HA 0.763 5.083 4.320 0.001 0.000 0.317 92 A C 0.706 178.264 177.584 -0.043 0.000 1.149 92 A CA -0.405 51.592 52.037 -0.067 0.000 0.822 92 A CB 0.491 19.472 19.000 -0.032 0.000 1.131 92 A HN 1.232 nan 8.150 nan 0.000 0.493 93 G N -0.792 107.986 108.800 -0.037 0.000 2.543 93 G HA2 0.479 4.439 3.960 0.001 0.000 0.290 93 G HA3 0.479 4.439 3.960 0.001 0.000 0.290 93 G C 1.011 175.903 174.900 -0.013 0.000 1.310 93 G CA 0.436 45.521 45.100 -0.025 0.000 1.025 93 G HN 1.143 nan 8.290 nan 0.000 0.502 94 T N -1.204 113.344 114.554 -0.009 0.000 2.759 94 T HA -0.038 4.313 4.350 0.001 0.000 0.269 94 T C 2.119 176.818 174.700 -0.002 0.000 1.042 94 T CA 2.230 64.328 62.100 -0.003 0.000 1.140 94 T CB -0.234 68.632 68.868 -0.003 0.000 0.864 94 T HN 0.225 nan 8.240 nan 0.000 0.455 95 V N 1.230 121.141 119.914 -0.006 0.000 3.052 95 V HA 0.070 4.190 4.120 0.001 0.000 0.254 95 V C 0.416 176.507 176.094 -0.005 0.000 1.100 95 V CA 0.226 62.524 62.300 -0.005 0.000 1.112 95 V CB -0.119 31.700 31.823 -0.007 0.000 0.738 95 V HN 0.521 nan 8.190 nan 0.000 0.469 96 D N 0.004 120.398 120.400 -0.009 0.000 2.304 96 D HA 0.287 4.928 4.640 0.001 0.000 0.247 96 D C 0.734 177.033 176.300 -0.001 0.000 1.089 96 D CA -0.108 53.886 54.000 -0.011 0.000 0.910 96 D CB 2.110 42.895 40.800 -0.025 0.000 1.199 96 D HN 0.076 nan 8.370 nan 0.000 0.426 97 L N 0.683 121.909 121.223 0.004 0.000 2.585 97 L HA 0.070 4.410 4.340 0.001 0.000 0.226 97 L C 0.217 177.101 176.870 0.023 0.000 1.113 97 L CA 0.140 54.990 54.840 0.017 0.000 0.876 97 L CB 0.021 42.093 42.059 0.022 0.000 1.072 97 L HN 0.371 nan 8.230 nan 0.000 0.468 98 D N -0.254 120.151 120.400 0.008 0.000 2.601 98 D HA 0.428 5.069 4.640 0.001 0.000 0.230 98 D C -0.445 175.837 176.300 -0.030 0.000 1.106 98 D CA -0.587 53.419 54.000 0.010 0.000 0.873 98 D CB 2.106 42.915 40.800 0.014 0.000 1.515 98 D HN -0.175 nan 8.370 nan 0.000 0.468 99 V N -2.136 117.763 119.914 -0.026 0.000 2.667 99 V HA 0.719 4.839 4.120 0.001 0.000 0.308 99 V C -0.266 175.746 176.094 -0.136 0.000 1.048 99 V CA -0.757 61.456 62.300 -0.145 0.000 0.928 99 V CB 1.679 33.450 31.823 -0.087 0.000 1.004 99 V HN 0.751 nan 8.190 nan 0.000 0.444 100 E N 2.971 122.996 120.200 -0.290 0.000 2.176 100 E HA 0.541 4.892 4.350 0.001 0.000 0.267 100 E C -1.576 174.950 176.600 -0.123 0.000 0.893 100 E CA -0.810 55.497 56.400 -0.156 0.000 0.761 100 E CB 2.318 31.934 29.700 -0.141 0.000 1.133 100 E HN 0.909 nan 8.360 nan 0.000 0.409 101 I N 4.037 124.670 120.570 0.104 0.000 2.377 101 I HA 0.379 4.550 4.170 0.001 0.000 0.293 101 I C -1.048 175.191 176.117 0.203 0.000 0.987 101 I CA -0.476 60.994 61.300 0.283 0.000 1.185 101 I CB 0.687 38.908 38.000 0.369 0.000 1.341 101 I HN 0.467 nan 8.210 nan 0.000 0.455 102 K N 7.353 127.897 120.400 0.241 0.000 2.385 102 K HA 0.730 5.050 4.320 0.001 0.000 0.248 102 K C -1.478 175.315 176.600 0.322 0.000 0.955 102 K CA -0.516 55.855 56.287 0.140 0.000 0.816 102 K CB 2.383 34.929 32.500 0.077 0.000 1.250 102 K HN 0.529 nan 8.250 nan 0.000 0.434 103 F N -1.958 118.080 119.950 0.147 0.000 2.842 103 F HA 0.400 4.928 4.527 0.001 0.000 0.319 103 F C -1.649 174.236 175.800 0.141 0.000 1.159 103 F CA -1.188 56.886 58.000 0.123 0.000 0.902 103 F CB 1.144 40.181 39.000 0.062 0.000 1.311 103 F HN 0.336 nan 8.300 nan 0.000 0.453 104 E N 1.848 122.225 120.200 0.295 0.000 2.187 104 E HA 0.636 4.986 4.350 0.001 0.000 0.268 104 E C -1.498 175.234 176.600 0.220 0.000 0.896 104 E CA -0.865 55.619 56.400 0.141 0.000 0.766 104 E CB 3.191 32.926 29.700 0.057 0.000 1.142 104 E HN 0.699 nan 8.360 nan 0.000 0.408 105 I N 2.560 123.214 120.570 0.141 0.000 2.418 105 I HA 0.470 4.641 4.170 0.001 0.000 0.287 105 I C 0.567 176.672 176.117 -0.020 0.000 1.008 105 I CA 0.217 61.565 61.300 0.081 0.000 1.104 105 I CB 0.668 38.688 38.000 0.034 0.000 1.264 105 I HN 0.780 nan 8.210 nan 0.000 0.438 106 G N 5.045 113.930 108.800 0.141 0.000 2.583 106 G HA2 -0.320 3.640 3.960 0.001 0.000 0.292 106 G HA3 -0.320 3.640 3.960 0.001 0.000 0.292 106 G C 0.726 175.664 174.900 0.064 0.000 1.203 106 G CA 0.312 45.544 45.100 0.220 0.000 0.987 106 G HN 1.143 nan 8.290 nan 0.000 0.554 107 G N 0.041 108.853 108.800 0.020 0.000 2.986 107 G HA2 0.387 4.347 3.960 0.001 0.000 0.213 107 G HA3 0.387 4.347 3.960 0.001 0.000 0.213 107 G C 0.693 175.463 174.900 -0.216 0.000 1.156 107 G CA 1.035 46.092 45.100 -0.071 0.000 0.763 107 G HN 0.702 nan 8.290 nan 0.000 0.547 108 K N 1.123 121.415 120.400 -0.181 0.000 2.379 108 K HA 0.179 4.499 4.320 0.001 0.000 0.284 108 K C -0.617 175.854 176.600 -0.215 0.000 1.044 108 K CA -0.454 55.706 56.287 -0.211 0.000 0.974 108 K CB 0.159 32.535 32.500 -0.206 0.000 0.962 108 K HN 0.302 nan 8.250 nan 0.000 0.474 109 H N 2.532 121.523 119.070 -0.133 0.000 2.767 109 H HA 0.117 4.673 4.556 0.001 0.000 0.316 109 H C -1.159 173.954 175.328 -0.358 0.000 1.059 109 H CA 0.235 56.184 56.048 -0.166 0.000 1.461 109 H CB 0.359 30.027 29.762 -0.157 0.000 1.475 109 H HN 0.397 nan 8.280 nan 0.000 0.531 110 Y N 1.182 121.256 120.300 -0.377 0.000 2.350 110 Y HA 0.340 4.891 4.550 0.001 0.000 0.338 110 Y C -0.174 175.422 175.900 -0.506 0.000 0.961 110 Y CA -0.505 57.239 58.100 -0.593 0.000 1.100 110 Y CB 2.122 39.853 38.460 -1.214 0.000 1.179 110 Y HN 0.513 nan 8.280 nan 0.000 0.454 111 S N 5.214 120.776 115.700 -0.231 0.000 2.733 111 S HA 0.665 5.136 4.470 0.001 0.000 0.294 111 S C -1.285 173.237 174.600 -0.130 0.000 1.149 111 S CA -0.449 57.664 58.200 -0.145 0.000 1.034 111 S CB 0.068 63.202 63.200 -0.111 0.000 1.015 111 S HN 0.555 nan 8.310 nan 0.000 0.486 112 I N 4.032 124.536 120.570 -0.110 0.000 2.410 112 I HA 0.362 4.533 4.170 0.001 0.000 0.286 112 I C -0.646 175.459 176.117 -0.020 0.000 1.009 112 I CA -0.740 60.473 61.300 -0.145 0.000 1.111 112 I CB 1.678 39.510 38.000 -0.280 0.000 1.262 112 I HN 0.459 nan 8.210 nan 0.000 0.443 113 D N 6.513 126.920 120.400 0.011 0.000 2.264 113 D HA 0.393 5.034 4.640 0.001 0.000 0.250 113 D C -0.414 175.938 176.300 0.085 0.000 1.113 113 D CA 0.056 54.078 54.000 0.036 0.000 0.871 113 D CB 2.553 43.371 40.800 0.030 0.000 1.167 113 D HN 0.077 nan 8.370 nan 0.000 0.447 114 V N 1.761 121.734 119.914 0.098 0.000 2.789 114 V HA 0.073 4.193 4.120 0.001 0.000 0.311 114 V C 0.069 176.236 176.094 0.122 0.000 1.073 114 V CA -1.088 61.297 62.300 0.142 0.000 0.921 114 V CB 2.324 34.269 31.823 0.204 0.000 1.009 114 V HN 0.425 nan 8.190 nan 0.000 0.426 115 D N 3.276 123.751 120.400 0.125 0.000 2.570 115 D HA -0.069 4.572 4.640 0.001 0.000 0.243 115 D C 1.466 177.835 176.300 0.115 0.000 1.171 115 D CA 0.412 54.476 54.000 0.106 0.000 0.879 115 D CB 0.899 41.762 40.800 0.106 0.000 1.143 115 D HN 0.761 nan 8.370 nan 0.000 0.511 116 K N 3.532 123.984 120.400 0.088 0.000 2.218 116 K HA -0.223 4.098 4.320 0.001 0.000 0.205 116 K C 1.370 178.031 176.600 0.102 0.000 1.046 116 K CA 0.993 57.333 56.287 0.088 0.000 0.933 116 K CB 0.012 32.543 32.500 0.053 0.000 0.728 116 K HN 0.287 nan 8.250 nan 0.000 0.454 117 K N 0.960 121.419 120.400 0.098 0.000 2.103 117 K HA -0.150 4.171 4.320 0.001 0.000 0.207 117 K C 1.532 178.218 176.600 0.144 0.000 1.048 117 K CA 1.716 58.064 56.287 0.102 0.000 0.930 117 K CB -0.036 32.518 32.500 0.088 0.000 0.716 117 K HN 0.351 nan 8.250 nan 0.000 0.444 118 Q N 0.814 120.726 119.800 0.186 0.000 2.228 118 Q HA 0.123 4.464 4.340 0.001 0.000 0.211 118 Q C 1.399 177.575 176.000 0.292 0.000 0.890 118 Q CA -0.228 55.756 55.803 0.301 0.000 0.953 118 Q CB 0.207 29.119 28.738 0.291 0.000 1.053 118 Q HN 0.293 nan 8.270 nan 0.000 0.471 119 L N 0.583 121.926 121.223 0.200 0.000 2.051 119 L HA -0.302 4.038 4.340 0.001 0.000 0.214 119 L C 2.128 179.067 176.870 0.116 0.000 1.076 119 L CA 1.675 56.630 54.840 0.191 0.000 0.758 119 L CB 0.093 42.249 42.059 0.161 0.000 0.890 119 L HN 0.264 nan 8.230 nan 0.000 0.433 120 E N -0.604 119.616 120.200 0.033 0.000 2.171 120 E HA -0.271 4.080 4.350 0.001 0.000 0.197 120 E C 1.808 178.340 176.600 -0.112 0.000 0.997 120 E CA 2.022 58.365 56.400 -0.095 0.000 0.810 120 E CB -0.068 29.508 29.700 -0.206 0.000 0.738 120 E HN 0.710 nan 8.360 nan 0.000 0.467 121 H N -1.713 117.460 119.070 0.171 0.000 2.355 121 H HA 0.051 4.607 4.556 0.001 0.000 0.303 121 H C 2.044 177.571 175.328 0.333 0.000 1.061 121 H CA 1.242 57.467 56.048 0.295 0.000 1.368 121 H CB -0.014 29.930 29.762 0.304 0.000 1.412 121 H HN -0.002 nan 8.280 nan 0.000 0.523 122 V N 2.032 122.172 119.914 0.375 0.000 2.469 122 V HA -0.288 3.833 4.120 0.001 0.000 0.251 122 V C 2.295 178.308 176.094 -0.135 0.000 1.064 122 V CA 2.133 64.539 62.300 0.177 0.000 1.066 122 V CB -0.548 31.450 31.823 0.292 0.000 0.667 122 V HN 0.538 nan 8.190 nan 0.000 0.461 123 K N 0.168 120.451 120.400 -0.196 0.000 2.148 123 K HA -0.210 4.111 4.320 0.001 0.000 0.204 123 K C 1.496 177.976 176.600 -0.200 0.000 1.050 123 K CA 1.962 58.019 56.287 -0.384 0.000 0.942 123 K CB -0.337 31.991 32.500 -0.288 0.000 0.724 123 K HN 0.365 nan 8.250 nan 0.000 0.446 124 D N 1.082 121.429 120.400 -0.088 0.000 2.183 124 D HA -0.099 4.542 4.640 0.001 0.000 0.203 124 D C 1.890 178.078 176.300 -0.186 0.000 0.969 124 D CA 0.611 54.583 54.000 -0.047 0.000 0.842 124 D CB -0.041 40.838 40.800 0.132 0.000 0.957 124 D HN 0.184 nan 8.370 nan 0.000 0.484 125 L N 0.102 121.108 121.223 -0.363 0.000 2.056 125 L HA -0.148 4.192 4.340 0.001 0.000 0.207 125 L C 2.235 178.827 176.870 -0.464 0.000 1.078 125 L CA 1.383 55.844 54.840 -0.632 0.000 0.749 125 L CB -0.775 40.595 42.059 -1.148 0.000 0.901 125 L HN -0.019 nan 8.230 nan 0.000 0.433 126 Y N 0.765 120.775 120.300 -0.483 0.000 2.081 126 Y HA -0.332 4.219 4.550 0.001 0.000 0.280 126 Y C 2.412 178.040 175.900 -0.453 0.000 1.163 126 Y CA 2.363 60.207 58.100 -0.427 0.000 1.135 126 Y CB -0.290 37.857 38.460 -0.522 0.000 0.970 126 Y HN 0.189 nan 8.280 nan 0.000 0.498 127 K N -0.144 119.910 120.400 -0.576 0.000 2.057 127 K HA -0.155 4.165 4.320 0.001 0.000 0.207 127 K C 2.364 178.347 176.600 -1.029 0.000 1.049 127 K CA 1.170 56.923 56.287 -0.890 0.000 0.931 127 K CB -0.414 31.499 32.500 -0.978 0.000 0.714 127 K HN 0.434 nan 8.250 nan 0.000 0.440 128 A N 1.555 123.927 122.820 -0.748 0.000 1.873 128 A HA -0.103 4.218 4.320 0.001 0.000 0.215 128 A C 2.149 179.354 177.584 -0.632 0.000 1.186 128 A CA 1.098 52.806 52.037 -0.549 0.000 0.616 128 A CB -0.663 18.052 19.000 -0.475 0.000 0.823 128 A HN 0.137 nan 8.150 nan 0.000 0.442 129 L N -1.073 119.764 121.223 -0.643 0.000 2.079 129 L HA -0.198 4.142 4.340 0.001 0.000 0.210 129 L C 2.557 179.084 176.870 -0.572 0.000 1.081 129 L CA 1.014 55.475 54.840 -0.632 0.000 0.752 129 L CB -0.554 41.152 42.059 -0.588 0.000 0.896 129 L HN 0.374 nan 8.230 nan 0.000 0.433 130 L N 0.001 120.863 121.223 -0.602 0.000 2.046 130 L HA -0.161 4.180 4.340 0.001 0.000 0.208 130 L C 2.634 179.268 176.870 -0.393 0.000 1.077 130 L CA 2.055 56.572 54.840 -0.539 0.000 0.747 130 L CB -0.752 40.869 42.059 -0.730 0.000 0.896 130 L HN 0.165 nan 8.230 nan 0.000 0.432 131 A N -0.793 121.818 122.820 -0.348 0.000 1.897 131 A HA -0.115 4.205 4.320 0.001 0.000 0.215 131 A C 2.264 179.712 177.584 -0.227 0.000 1.181 131 A CA 1.609 53.587 52.037 -0.097 0.000 0.620 131 A CB -0.662 18.492 19.000 0.257 0.000 0.821 131 A HN 0.425 nan 8.150 nan 0.000 0.443 132 I N -0.107 120.120 120.570 -0.573 0.000 2.179 132 I HA -0.299 3.872 4.170 0.001 0.000 0.242 132 I C 2.999 178.725 176.117 -0.652 0.000 1.088 132 I CA 1.114 61.833 61.300 -0.968 0.000 1.357 132 I CB -0.403 36.825 38.000 -1.287 0.000 1.051 132 I HN 0.362 nan 8.210 nan 0.000 0.409 133 A N 0.406 122.932 122.820 -0.491 0.000 1.908 133 A HA -0.296 4.025 4.320 0.001 0.000 0.218 133 A C 2.290 179.751 177.584 -0.206 0.000 1.181 133 A CA 2.224 54.062 52.037 -0.331 0.000 0.627 133 A CB -0.676 18.144 19.000 -0.301 0.000 0.818 133 A HN 0.542 nan 8.150 nan 0.000 0.445 134 E N -0.459 119.629 120.200 -0.187 0.000 2.072 134 E HA -0.225 4.125 4.350 0.001 0.000 0.190 134 E C 2.013 178.626 176.600 0.022 0.000 0.982 134 E CA 1.479 57.828 56.400 -0.084 0.000 0.803 134 E CB -0.094 29.558 29.700 -0.080 0.000 0.755 134 E HN 0.434 nan 8.360 nan 0.000 0.453 135 K N 0.743 121.143 120.400 -0.000 0.000 2.032 135 K HA -0.197 4.124 4.320 0.001 0.000 0.209 135 K C 2.140 178.801 176.600 0.102 0.000 1.048 135 K CA 1.986 58.336 56.287 0.104 0.000 0.927 135 K CB -0.113 32.474 32.500 0.145 0.000 0.712 135 K HN 0.194 nan 8.250 nan 0.000 0.441 136 Q N -1.327 118.480 119.800 0.012 0.000 2.084 136 Q HA -0.210 4.131 4.340 0.001 0.000 0.202 136 Q C 1.981 178.000 176.000 0.031 0.000 0.978 136 Q CA 1.848 57.665 55.803 0.024 0.000 0.844 136 Q CB -0.341 28.346 28.738 -0.083 0.000 0.898 136 Q HN 0.451 nan 8.270 nan 0.000 0.426 137 Y N 1.605 121.847 120.300 -0.096 0.000 2.097 137 Y HA -0.278 4.273 4.550 0.001 0.000 0.282 137 Y C 2.109 177.946 175.900 -0.105 0.000 1.152 137 Y CA 1.959 59.997 58.100 -0.104 0.000 1.136 137 Y CB -0.010 38.383 38.460 -0.112 0.000 0.975 137 Y HN 0.062 nan 8.280 nan 0.000 0.498 138 E N -0.573 119.680 120.200 0.089 0.000 2.077 138 E HA -0.165 4.185 4.350 0.001 0.000 0.193 138 E C 2.395 178.880 176.600 -0.192 0.000 0.989 138 E CA 1.161 57.539 56.400 -0.037 0.000 0.800 138 E CB -0.637 29.108 29.700 0.075 0.000 0.746 138 E HN 0.660 nan 8.360 nan 0.000 0.452 139 G N 0.433 109.195 108.800 -0.063 0.000 2.442 139 G HA2 -0.292 3.668 3.960 0.001 0.000 0.219 139 G HA3 -0.292 3.668 3.960 0.001 0.000 0.219 139 G C 1.471 176.246 174.900 -0.208 0.000 1.141 139 G CA 0.508 45.592 45.100 -0.026 0.000 0.763 139 G HN 0.149 nan 8.290 nan 0.000 0.554 140 Q N 0.316 119.976 119.800 -0.232 0.000 2.170 140 Q HA 0.010 4.350 4.340 0.001 0.000 0.203 140 Q C 1.401 177.127 176.000 -0.455 0.000 0.976 140 Q CA 0.699 56.326 55.803 -0.294 0.000 0.858 140 Q CB -0.169 28.399 28.738 -0.282 0.000 0.907 140 Q HN 0.323 nan 8.270 nan 0.000 0.433 144 E N 0.829 120.836 120.200 -0.322 0.000 2.033 144 E HA -0.204 4.147 4.350 0.001 0.000 0.199 144 E C 1.829 178.346 176.600 -0.138 0.000 1.011 144 E CA 2.146 58.387 56.400 -0.264 0.000 0.815 144 E CB -0.095 29.372 29.700 -0.388 0.000 0.755 144 E HN 0.300 nan 8.360 nan 0.000 0.451 145 F N 0.899 120.769 119.950 -0.134 0.000 2.154 145 F HA -0.196 4.331 4.527 0.001 0.000 0.301 145 F C 2.419 178.201 175.800 -0.030 0.000 1.087 145 F CA 0.936 58.890 58.000 -0.077 0.000 1.274 145 F CB -1.279 37.662 39.000 -0.098 0.000 1.009 145 F HN 0.023 nan 8.300 nan 0.000 0.485 146 A N 0.501 123.352 122.820 0.051 0.000 1.883 146 A HA -0.219 4.102 4.320 0.001 0.000 0.217 146 A C 2.249 179.968 177.584 0.225 0.000 1.186 146 A CA 2.033 54.067 52.037 -0.005 0.000 0.624 146 A CB -0.842 17.947 19.000 -0.351 0.000 0.822 146 A HN 0.354 nan 8.150 nan 0.000 0.444 147 N N 0.369 119.125 118.700 0.093 0.000 2.062 147 N HA -0.096 4.644 4.740 0.001 0.000 0.191 147 N C 1.996 177.516 175.510 0.018 0.000 1.042 147 N CA 1.689 54.786 53.050 0.078 0.000 0.845 147 N CB -0.785 37.715 38.487 0.022 0.000 1.024 147 N HN 0.428 nan 8.380 nan 0.000 0.424 148 S N 0.852 116.541 115.700 -0.018 0.000 2.392 148 S HA -0.122 4.349 4.470 0.001 0.000 0.232 148 S C 2.187 176.656 174.600 -0.218 0.000 1.041 148 S CA 1.330 59.432 58.200 -0.164 0.000 1.026 148 S CB -0.349 62.833 63.200 -0.030 0.000 0.845 148 S HN 0.318 nan 8.310 nan 0.000 0.465 149 S N 1.572 117.295 115.700 0.039 0.000 2.355 149 S HA -0.012 4.459 4.470 0.001 0.000 0.222 149 S C 1.837 176.366 174.600 -0.118 0.000 1.031 149 S CA 1.046 59.291 58.200 0.075 0.000 0.993 149 S CB -0.523 62.800 63.200 0.204 0.000 0.859 149 S HN 0.435 nan 8.310 nan 0.000 0.453 150 L N 2.295 123.402 121.223 -0.193 0.000 2.013 150 L HA -0.229 4.112 4.340 0.001 0.000 0.212 150 L C 1.929 178.690 176.870 -0.182 0.000 1.073 150 L CA 1.593 56.246 54.840 -0.313 0.000 0.753 150 L CB -0.513 41.425 42.059 -0.201 0.000 0.890 150 L HN 0.189 nan 8.230 nan 0.000 0.432 151 N N -0.837 117.768 118.700 -0.158 0.000 2.084 151 N HA -0.212 4.528 4.740 0.001 0.000 0.190 151 N C 1.809 177.247 175.510 -0.121 0.000 1.030 151 N CA 1.586 54.543 53.050 -0.155 0.000 0.849 151 N CB -0.716 37.642 38.487 -0.216 0.000 1.012 151 N HN 0.486 nan 8.380 nan 0.000 0.423 152 H N 0.593 119.635 119.070 -0.046 0.000 2.390 152 H HA 0.010 4.566 4.556 0.001 0.000 0.298 152 H C 1.984 177.272 175.328 -0.067 0.000 1.106 152 H CA 1.246 57.266 56.048 -0.047 0.000 1.297 152 H CB -0.396 29.340 29.762 -0.043 0.000 1.375 152 H HN 0.191 nan 8.280 nan 0.000 0.509 153 S N -0.112 115.588 115.700 0.000 0.000 2.428 153 S HA -0.045 4.426 4.470 0.001 0.000 0.230 153 S C 2.514 177.087 174.600 -0.044 0.000 1.014 153 S CA 0.644 58.812 58.200 -0.054 0.000 0.957 153 S CB -0.082 63.031 63.200 -0.144 0.000 0.784 153 S HN 0.116 nan 8.310 nan 0.000 0.499 154 V N 1.896 121.781 119.914 -0.047 0.000 2.453 154 V HA -0.133 3.988 4.120 0.001 0.000 0.247 154 V C 2.458 178.546 176.094 -0.009 0.000 1.048 154 V CA 1.900 64.181 62.300 -0.032 0.000 1.049 154 V CB -1.062 30.738 31.823 -0.038 0.000 0.672 154 V HN 0.499 nan 8.190 nan 0.000 0.457 155 T N 0.238 114.795 114.554 0.005 0.000 2.777 155 T HA -0.067 4.283 4.350 0.001 0.000 0.266 155 T C 1.843 176.551 174.700 0.014 0.000 1.040 155 T CA 1.540 63.651 62.100 0.019 0.000 1.141 155 T CB -0.189 68.708 68.868 0.048 0.000 0.868 155 T HN 0.305 nan 8.240 nan 0.000 0.444 156 I N 0.660 121.237 120.570 0.012 0.000 2.142 156 I HA -0.127 4.043 4.170 0.001 0.000 0.240 156 I C 2.118 178.232 176.117 -0.004 0.000 1.078 156 I CA 1.476 62.776 61.300 0.000 0.000 1.343 156 I CB -0.301 37.694 38.000 -0.007 0.000 1.046 156 I HN 0.191 nan 8.210 nan 0.000 0.405 157 L N 0.244 121.462 121.223 -0.008 0.000 2.446 157 L HA 0.144 4.484 4.340 0.001 0.000 0.219 157 L C 1.483 178.353 176.870 0.000 0.000 1.116 157 L CA -0.225 54.611 54.840 -0.008 0.000 0.844 157 L CB -0.691 41.359 42.059 -0.015 0.000 0.970 157 L HN 0.185 nan 8.230 nan 0.000 0.457 158 G N -0.131 108.671 108.800 0.003 0.000 2.474 158 G HA2 0.296 4.257 3.960 0.001 0.000 0.233 158 G HA3 0.296 4.257 3.960 0.001 0.000 0.233 158 G C 0.869 175.774 174.900 0.008 0.000 1.278 158 G CA 0.387 45.492 45.100 0.009 0.000 0.861 158 G HN 0.425 nan 8.290 nan 0.000 0.567 159 G N 0.598 109.404 108.800 0.010 0.000 2.356 159 G HA2 -0.148 3.813 3.960 0.001 0.000 0.233 159 G HA3 -0.148 3.813 3.960 0.001 0.000 0.233 159 G C 0.237 175.141 174.900 0.007 0.000 1.105 159 G CA 0.089 45.194 45.100 0.008 0.000 0.861 159 G HN 0.689 nan 8.290 nan 0.000 0.493 160 L N -0.946 120.283 121.223 0.010 0.000 2.642 160 L HA 0.760 5.101 4.340 0.001 0.000 0.229 160 L C 1.214 178.088 176.870 0.008 0.000 1.179 160 L CA -0.998 53.848 54.840 0.009 0.000 0.834 160 L CB 0.586 42.653 42.059 0.013 0.000 1.515 160 L HN 0.367 nan 8.230 nan 0.000 0.512 161 R N -0.634 119.871 120.500 0.008 0.000 2.912 161 R HA 0.230 4.570 4.340 0.001 0.000 0.262 161 R C 0.384 176.689 176.300 0.008 0.000 1.057 161 R CA -0.595 55.509 56.100 0.006 0.000 0.981 161 R CB 1.689 31.992 30.300 0.005 0.000 1.201 161 R HN 0.614 nan 8.270 nan 0.000 0.484 162 Q N 0.787 120.591 119.800 0.007 0.000 2.020 162 Q HA 0.008 4.349 4.340 0.001 0.000 0.198 162 Q C 0.699 176.704 176.000 0.009 0.000 0.974 162 Q CA 1.963 57.771 55.803 0.008 0.000 0.829 162 Q CB -0.286 28.455 28.738 0.005 0.000 0.894 162 Q HN 0.927 nan 8.270 nan 0.000 0.433 163 G N 1.477 110.281 108.800 0.007 0.000 2.582 163 G HA2 -0.342 3.618 3.960 0.001 0.000 0.288 163 G HA3 -0.342 3.618 3.960 0.001 0.000 0.288 163 G C -0.340 174.565 174.900 0.008 0.000 1.247 163 G CA 0.369 45.474 45.100 0.007 0.000 0.972 163 G HN 0.632 nan 8.290 nan 0.000 0.557 167 V N 3.808 123.743 119.914 0.035 0.000 2.295 167 V HA -0.070 4.051 4.120 0.001 0.000 0.246 167 V C -0.844 175.302 176.094 0.087 0.000 1.049 167 V CA 1.744 64.072 62.300 0.048 0.000 1.024 167 V CB -1.130 30.703 31.823 0.017 0.000 0.648 167 V HN 0.530 nan 8.190 nan 0.000 0.447 168 P HA -0.154 nan 4.420 nan 0.000 0.216 168 P C 1.706 179.101 177.300 0.158 0.000 1.153 168 P CA 1.212 64.383 63.100 0.118 0.000 0.848 168 P CB -0.007 31.729 31.700 0.061 0.000 0.787 169 Q N -0.355 119.502 119.800 0.095 0.000 2.084 169 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 169 Q C 1.950 177.996 176.000 0.076 0.000 0.978 169 Q CA 2.220 58.068 55.803 0.074 0.000 0.844 169 Q CB -1.507 27.259 28.738 0.048 0.000 0.898 169 Q HN 0.130 nan 8.270 nan 0.000 0.426 170 T N 0.061 114.669 114.554 0.089 0.000 2.904 170 T HA -0.080 4.271 4.350 0.001 0.000 0.267 170 T C 1.204 175.965 174.700 0.102 0.000 1.059 170 T CA 0.999 63.146 62.100 0.078 0.000 1.137 170 T CB -0.396 68.516 68.868 0.073 0.000 0.879 170 T HN 0.372 nan 8.240 nan 0.000 0.467 171 F N 2.117 122.071 119.950 0.008 0.000 2.186 171 F HA 0.090 4.618 4.527 0.001 0.000 0.299 171 F C 2.120 177.926 175.800 0.010 0.000 1.090 171 F CA 1.044 59.048 58.000 0.008 0.000 1.307 171 F CB -0.119 38.883 39.000 0.004 0.000 1.019 171 F HN -0.047 nan 8.300 nan 0.000 0.489 172 K N 0.232 120.596 120.400 -0.061 0.000 1.980 172 K HA -0.159 4.162 4.320 0.001 0.000 0.208 172 K C 1.826 178.351 176.600 -0.125 0.000 1.043 172 K CA 1.848 58.060 56.287 -0.124 0.000 0.938 172 K CB -0.441 32.062 32.500 0.004 0.000 0.724 172 K HN 0.098 nan 8.250 nan 0.000 0.438 173 D N 1.106 121.478 120.400 -0.047 0.000 2.158 173 D HA -0.189 4.452 4.640 0.001 0.000 0.197 173 D C 1.858 178.136 176.300 -0.037 0.000 0.995 173 D CA 0.871 54.857 54.000 -0.024 0.000 0.846 173 D CB -0.192 40.610 40.800 0.004 0.000 0.941 173 D HN 0.173 nan 8.370 nan 0.000 0.456 174 L N 0.741 121.925 121.223 -0.065 0.000 2.072 174 L HA -0.044 4.296 4.340 0.001 0.000 0.205 174 L C 2.142 178.956 176.870 -0.093 0.000 1.079 174 L CA 1.559 56.362 54.840 -0.062 0.000 0.752 174 L CB -0.835 41.194 42.059 -0.050 0.000 0.906 174 L HN -0.167 nan 8.230 nan 0.000 0.436 175 S N -0.606 114.971 115.700 -0.205 0.000 2.382 175 S HA -0.224 4.247 4.470 0.001 0.000 0.228 175 S C 1.835 176.410 174.600 -0.042 0.000 1.027 175 S CA 1.362 59.450 58.200 -0.187 0.000 0.991 175 S CB -0.214 62.766 63.200 -0.367 0.000 0.823 175 S HN 0.570 nan 8.310 nan 0.000 0.469 176 Q N 0.493 120.272 119.800 -0.035 0.000 2.050 176 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 176 Q C 2.238 178.312 176.000 0.125 0.000 0.980 176 Q CA 1.052 56.886 55.803 0.051 0.000 0.840 176 Q CB -0.138 28.614 28.738 0.023 0.000 0.898 176 Q HN 0.386 nan 8.270 nan 0.000 0.424 177 E N 0.239 120.486 120.200 0.078 0.000 2.058 177 E HA -0.174 4.176 4.350 0.001 0.000 0.194 177 E C 2.067 178.755 176.600 0.146 0.000 0.997 177 E CA 1.125 57.587 56.400 0.103 0.000 0.801 177 E CB -0.439 29.293 29.700 0.053 0.000 0.746 177 E HN 0.158 nan 8.360 nan 0.000 0.450 178 S N -0.150 115.614 115.700 0.105 0.000 2.383 178 S HA -0.162 4.308 4.470 0.001 0.000 0.229 178 S C 1.831 176.554 174.600 0.206 0.000 1.030 178 S CA 0.990 59.265 58.200 0.125 0.000 1.002 178 S CB -0.317 62.921 63.200 0.063 0.000 0.829 178 S HN 0.277 nan 8.310 nan 0.000 0.467 179 F N 2.176 122.168 119.950 0.069 0.000 2.146 179 F HA 0.003 4.531 4.527 0.001 0.000 0.298 179 F C 2.055 177.916 175.800 0.100 0.000 1.096 179 F CA 1.794 59.831 58.000 0.062 0.000 1.275 179 F CB -0.630 38.381 39.000 0.019 0.000 1.008 179 F HN 0.231 nan 8.300 nan 0.000 0.480 180 D N -0.105 120.402 120.400 0.177 0.000 2.123 180 D HA -0.278 4.362 4.640 0.001 0.000 0.196 180 D C 2.169 178.527 176.300 0.097 0.000 0.992 180 D CA 1.589 55.657 54.000 0.113 0.000 0.833 180 D CB -0.646 40.260 40.800 0.176 0.000 0.954 180 D HN 0.520 nan 8.370 nan 0.000 0.455 181 W N 1.004 122.317 121.300 0.021 0.000 2.379 181 W HA -0.115 4.546 4.660 0.001 0.000 0.307 181 W C 1.936 178.527 176.519 0.120 0.000 1.200 181 W CA 0.659 58.081 57.345 0.128 0.000 1.297 181 W CB -0.577 28.959 29.460 0.126 0.000 1.140 181 W HN 0.019 nan 8.180 nan 0.000 0.507 182 L N 0.425 121.768 121.223 0.200 0.000 2.079 182 L HA -0.278 4.063 4.340 0.001 0.000 0.210 182 L C 2.800 179.585 176.870 -0.142 0.000 1.081 182 L CA 1.817 56.679 54.840 0.037 0.000 0.752 182 L CB -0.888 41.150 42.059 -0.036 0.000 0.896 182 L HN 0.133 nan 8.230 nan 0.000 0.433 183 Q N 0.004 119.619 119.800 -0.308 0.000 2.008 183 Q HA -0.115 4.225 4.340 0.001 0.000 0.196 183 Q C 2.199 178.060 176.000 -0.231 0.000 0.973 183 Q CA 1.428 56.989 55.803 -0.402 0.000 0.826 183 Q CB -0.232 28.170 28.738 -0.560 0.000 0.894 183 Q HN 0.435 nan 8.270 nan 0.000 0.439 184 G N 0.800 109.491 108.800 -0.181 0.000 2.505 184 G HA2 -0.298 3.663 3.960 0.001 0.000 0.220 184 G HA3 -0.298 3.663 3.960 0.001 0.000 0.220 184 G C 1.294 175.965 174.900 -0.382 0.000 1.145 184 G CA 1.214 46.175 45.100 -0.232 0.000 0.761 184 G HN 0.452 nan 8.290 nan 0.000 0.571 185 H N -1.410 117.480 119.070 -0.299 0.000 2.357 185 H HA -0.073 4.483 4.556 0.001 0.000 0.301 185 H C 2.225 177.482 175.328 -0.118 0.000 1.082 185 H CA 1.383 57.291 56.048 -0.234 0.000 1.342 185 H CB -0.303 29.352 29.762 -0.179 0.000 1.389 185 H HN 0.470 nan 8.280 nan 0.000 0.511 186 Y N 1.017 121.224 120.300 -0.155 0.000 2.165 186 Y HA -0.317 4.233 4.550 0.001 0.000 0.286 186 Y C 1.877 177.650 175.900 -0.211 0.000 1.155 186 Y CA 1.535 59.503 58.100 -0.219 0.000 1.164 186 Y CB -0.441 37.764 38.460 -0.425 0.000 0.978 186 Y HN 0.046 nan 8.280 nan 0.000 0.513 187 Y N 0.006 120.221 120.300 -0.142 0.000 2.420 187 Y HA 0.009 4.560 4.550 0.001 0.000 0.292 187 Y C 2.437 178.128 175.900 -0.349 0.000 1.119 187 Y CA 1.023 58.984 58.100 -0.232 0.000 1.229 187 Y CB -0.546 37.842 38.460 -0.120 0.000 1.026 187 Y HN 0.104 nan 8.280 nan 0.000 0.554 188 K N -0.687 119.498 120.400 -0.359 0.000 2.062 188 K HA -0.143 4.177 4.320 0.001 0.000 0.205 188 K C 1.136 177.319 176.600 -0.695 0.000 1.051 188 K CA 1.609 57.472 56.287 -0.706 0.000 0.941 188 K CB -0.292 31.474 32.500 -1.223 0.000 0.719 188 K HN 0.330 nan 8.250 nan 0.000 0.440 189 W N 0.724 121.950 121.300 -0.124 0.000 3.211 189 W HA 0.187 4.848 4.660 0.001 0.000 0.292 189 W C 0.222 176.655 176.519 -0.142 0.000 1.268 189 W CA -0.747 56.532 57.345 -0.111 0.000 1.702 189 W CB 0.427 29.832 29.460 -0.092 0.000 1.092 189 W HN -0.100 nan 8.180 nan 0.000 0.643 190 N N 2.201 120.847 118.700 -0.091 0.000 3.170 190 N HA 0.031 4.772 4.740 0.001 0.000 0.305 190 N C -0.147 175.292 175.510 -0.118 0.000 1.499 190 N CA -0.069 52.890 53.050 -0.151 0.000 1.110 190 N CB 0.149 38.385 38.487 -0.418 0.000 1.390 190 N HN 0.388 nan 8.380 nan 0.000 0.508 191 Q N -0.219 119.529 119.800 -0.086 0.000 2.392 191 Q HA 0.155 4.496 4.340 0.001 0.000 0.262 191 Q C 0.192 176.109 176.000 -0.137 0.000 1.003 191 Q CA 0.189 55.873 55.803 -0.200 0.000 0.888 191 Q CB 1.494 30.011 28.738 -0.367 0.000 1.260 191 Q HN 0.078 nan 8.270 nan 0.000 0.435 192 K N 0.737 121.046 120.400 -0.152 0.000 2.141 192 K HA 0.030 4.350 4.320 0.001 0.000 0.202 192 K C 0.004 176.635 176.600 0.052 0.000 1.045 192 K CA 0.496 56.771 56.287 -0.019 0.000 0.971 192 K CB 0.410 32.883 32.500 -0.045 0.000 0.795 192 K HN 0.646 nan 8.250 nan 0.000 0.459 193 D N -0.235 120.088 120.400 -0.128 0.000 2.317 193 D HA 0.095 4.736 4.640 0.001 0.000 0.234 193 D C -0.893 175.274 176.300 -0.221 0.000 1.112 193 D CA -0.300 53.683 54.000 -0.029 0.000 0.840 193 D CB 0.641 41.430 40.800 -0.018 0.000 1.078 193 D HN -0.038 nan 8.370 nan 0.000 0.486 194 F N 1.732 121.769 119.950 0.146 0.000 2.791 194 F HA 0.283 4.811 4.527 0.001 0.000 0.308 194 F C 1.942 177.827 175.800 0.142 0.000 1.138 194 F CA -0.647 57.377 58.000 0.041 0.000 1.294 194 F CB 1.084 39.858 39.000 -0.377 0.000 0.975 194 F HN 0.504 nan 8.300 nan 0.000 0.512 195 G N 0.342 109.290 108.800 0.246 0.000 2.418 195 G HA2 -0.301 3.660 3.960 0.001 0.000 0.217 195 G HA3 -0.301 3.660 3.960 0.001 0.000 0.217 195 G C 1.864 176.748 174.900 -0.027 0.000 1.158 195 G CA 1.257 46.385 45.100 0.046 0.000 0.771 195 G HN 0.436 nan 8.290 nan 0.000 0.545 196 S N 0.535 116.281 115.700 0.076 0.000 2.400 196 S HA -0.100 4.370 4.470 0.001 0.000 0.232 196 S C 2.063 176.601 174.600 -0.103 0.000 1.025 196 S CA 1.301 59.481 58.200 -0.034 0.000 0.993 196 S CB -0.549 62.581 63.200 -0.117 0.000 0.808 196 S HN 0.219 nan 8.310 nan 0.000 0.478 197 F N 0.876 120.756 119.950 -0.117 0.000 2.146 197 F HA 0.107 4.635 4.527 0.001 0.000 0.298 197 F C 2.363 178.077 175.800 -0.142 0.000 1.096 197 F CA 0.834 58.747 58.000 -0.145 0.000 1.275 197 F CB -0.913 37.967 39.000 -0.199 0.000 1.008 197 F HN 0.122 nan 8.300 nan 0.000 0.480 198 Y N 0.042 120.362 120.300 0.033 0.000 2.163 198 Y HA -0.188 4.362 4.550 0.001 0.000 0.288 198 Y C 2.478 178.381 175.900 0.006 0.000 1.136 198 Y CA 1.487 59.556 58.100 -0.052 0.000 1.147 198 Y CB -0.988 37.266 38.460 -0.344 0.000 0.987 198 Y HN 0.073 nan 8.280 nan 0.000 0.509 199 E N 0.398 120.643 120.200 0.075 0.000 2.097 199 E HA -0.283 4.067 4.350 0.001 0.000 0.196 199 E C 2.241 178.863 176.600 0.036 0.000 1.000 199 E CA 1.675 58.155 56.400 0.134 0.000 0.804 199 E CB -0.089 29.671 29.700 0.100 0.000 0.740 199 E HN 0.325 nan 8.360 nan 0.000 0.454 200 K N -0.811 119.525 120.400 -0.106 0.000 2.057 200 K HA -0.175 4.145 4.320 0.001 0.000 0.207 200 K C 1.463 177.868 176.600 -0.325 0.000 1.049 200 K CA 1.456 57.559 56.287 -0.307 0.000 0.931 200 K CB -0.001 32.148 32.500 -0.585 0.000 0.714 200 K HN 0.201 nan 8.250 nan 0.000 0.440 201 Y N -0.494 119.809 120.300 0.006 0.000 2.479 201 Y HA 0.092 4.643 4.550 0.001 0.000 0.283 201 Y C 1.638 177.585 175.900 0.078 0.000 1.109 201 Y CA -0.082 58.027 58.100 0.014 0.000 1.239 201 Y CB 0.205 38.646 38.460 -0.032 0.000 1.108 201 Y HN -0.048 nan 8.280 nan 0.000 0.548 202 I N 0.473 121.220 120.570 0.296 0.000 3.083 202 I HA -0.172 3.998 4.170 0.001 0.000 0.273 202 I C 0.625 176.880 176.117 0.231 0.000 1.297 202 I CA 0.191 61.682 61.300 0.319 0.000 1.452 202 I CB -1.114 37.147 38.000 0.434 0.000 1.078 202 I HN 0.119 nan 8.210 nan 0.000 0.484 203 N N 0.000 118.795 118.700 0.159 0.000 1.763 203 N HA 0.000 4.741 4.740 0.001 0.000 0.220 203 N CA 0.000 53.115 53.050 0.108 0.000 0.885 203 N CB 0.000 38.523 38.487 0.060 0.000 1.341 203 N HN 0.000 nan 8.380 nan 0.000 0.667