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 2uyk_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKIIETQRAP GAIGPYVQGV DLGSMVFTSG QIPVXPQTGE IPADVQDQAR DATA SEQUENCE LSLENVKAIV VAAGLSVGDI IKMTVFITDL NDFATINEVY KQFFDEHQAT DATA SEQUENCE YPTRSCVQVA RLPKDVKLEI EAIAVRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.617 176.600 0.029 0.000 0.988 2 K CA 0.000 56.307 56.287 0.034 0.000 0.838 2 K CB 0.000 32.518 32.500 0.029 0.000 1.064 3 K N 3.546 123.967 120.400 0.035 0.000 2.535 3 K HA 0.387 4.703 4.320 -0.006 0.000 0.251 3 K C -0.988 175.632 176.600 0.034 0.000 0.942 3 K CA -0.778 55.526 56.287 0.029 0.000 0.798 3 K CB 1.668 34.185 32.500 0.028 0.000 1.267 3 K HN 0.674 nan 8.250 nan 0.000 0.434 4 I N 4.942 125.527 120.570 0.025 0.000 2.648 4 I HA 0.065 4.232 4.170 -0.006 0.000 0.284 4 I C 0.190 176.323 176.117 0.026 0.000 1.153 4 I CA 0.008 61.322 61.300 0.025 0.000 1.426 4 I CB 0.502 38.507 38.000 0.008 0.000 1.381 4 I HN 0.447 nan 8.210 nan 0.000 0.571 5 I N 6.321 126.912 120.570 0.035 0.000 2.359 5 I HA 0.313 4.480 4.170 -0.006 0.000 0.294 5 I C -0.003 176.127 176.117 0.023 0.000 0.987 5 I CA -0.207 61.113 61.300 0.033 0.000 1.225 5 I CB 1.193 39.221 38.000 0.046 0.000 1.366 5 I HN 0.587 nan 8.210 nan 0.000 0.466 6 E N 4.208 124.417 120.200 0.014 0.000 2.275 6 E HA 0.526 4.873 4.350 -0.006 0.000 0.270 6 E C -1.371 175.235 176.600 0.010 0.000 0.882 6 E CA -0.476 55.928 56.400 0.005 0.000 0.758 6 E CB 2.130 31.827 29.700 -0.006 0.000 1.195 6 E HN 0.559 nan 8.360 nan 0.000 0.419 7 T N 2.486 117.048 114.554 0.012 0.000 2.956 7 T HA 0.137 4.484 4.350 -0.006 0.000 0.312 7 T C -0.021 174.687 174.700 0.014 0.000 1.151 7 T CA -0.490 61.618 62.100 0.015 0.000 1.024 7 T CB 1.617 70.498 68.868 0.021 0.000 1.140 7 T HN 0.397 nan 8.240 nan 0.000 0.473 8 Q N 2.300 122.108 119.800 0.012 0.000 2.482 8 Q HA 0.151 4.488 4.340 -0.006 0.000 0.209 8 Q C 1.510 177.520 176.000 0.017 0.000 0.961 8 Q CA 0.570 56.380 55.803 0.012 0.000 0.945 8 Q CB 0.157 28.901 28.738 0.009 0.000 1.012 8 Q HN 0.595 nan 8.270 nan 0.000 0.515 9 R N -0.331 120.180 120.500 0.020 0.000 2.317 9 R HA 0.324 4.660 4.340 -0.006 0.000 0.208 9 R C 0.348 176.663 176.300 0.026 0.000 0.914 9 R CA 0.188 56.302 56.100 0.023 0.000 1.060 9 R CB 0.645 30.959 30.300 0.024 0.000 1.015 9 R HN -0.032 nan 8.270 nan 0.000 0.498 10 A N 1.632 124.469 122.820 0.029 0.000 2.423 10 A HA 0.600 4.917 4.320 -0.006 0.000 0.304 10 A C -2.631 174.977 177.584 0.039 0.000 1.104 10 A CA -2.065 49.993 52.037 0.035 0.000 0.757 10 A CB 1.108 20.133 19.000 0.042 0.000 1.313 10 A HN -0.166 nan 8.150 nan 0.000 0.423 11 P HA 0.227 nan 4.420 nan 0.000 0.265 11 P C 0.433 177.770 177.300 0.063 0.000 1.193 11 P CA 0.502 63.634 63.100 0.053 0.000 0.765 11 P CB 0.491 32.228 31.700 0.062 0.000 0.823 12 G N 2.508 111.333 108.800 0.041 0.000 2.491 12 G HA2 0.379 4.336 3.960 -0.006 0.000 0.242 12 G HA3 0.379 4.336 3.960 -0.006 0.000 0.242 12 G C -0.207 174.698 174.900 0.009 0.000 1.266 12 G CA -0.291 44.817 45.100 0.013 0.000 0.844 12 G HN 0.619 nan 8.290 nan 0.000 0.571 13 A N 1.986 124.743 122.820 -0.105 0.000 2.451 13 A HA 0.491 4.808 4.320 -0.006 0.000 0.266 13 A C 0.128 177.543 177.584 -0.281 0.000 1.119 13 A CA -0.132 51.668 52.037 -0.396 0.000 0.786 13 A CB -0.003 18.549 19.000 -0.747 0.000 1.061 13 A HN 0.505 nan 8.150 nan 0.000 0.503 14 I N 3.094 123.597 120.570 -0.113 0.000 2.464 14 I HA 0.604 4.770 4.170 -0.006 0.000 0.277 14 I C 0.655 176.809 176.117 0.061 0.000 1.040 14 I CA 0.557 61.843 61.300 -0.023 0.000 1.153 14 I CB -0.138 37.887 38.000 0.042 0.000 1.274 14 I HN 1.017 nan 8.210 nan 0.000 0.469 15 G N 8.337 117.117 108.800 -0.032 0.000 2.316 15 G HA2 0.015 3.971 3.960 -0.006 0.000 0.349 15 G HA3 0.015 3.971 3.960 -0.006 0.000 0.349 15 G C -2.885 172.022 174.900 0.013 0.000 1.274 15 G CA -0.707 44.435 45.100 0.070 0.000 1.018 15 G HN 0.321 nan 8.290 nan 0.000 0.486 16 P HA 0.383 nan 4.420 nan 0.000 0.220 16 P C -1.016 176.410 177.300 0.209 0.000 1.778 16 P CA 0.235 63.396 63.100 0.103 0.000 0.912 16 P CB -0.954 30.797 31.700 0.086 0.000 1.861 17 Y N -1.305 118.995 120.300 0.001 0.000 2.655 17 Y HA 0.666 5.214 4.550 -0.004 0.000 0.336 17 Y C -0.936 174.969 175.900 0.009 0.000 1.154 17 Y CA -1.994 56.108 58.100 0.004 0.000 1.055 17 Y CB 0.716 39.180 38.460 0.006 0.000 1.295 17 Y HN -0.092 nan 8.280 nan 0.000 0.465 18 V N -0.725 119.209 119.914 0.033 0.000 2.919 18 V HA 0.479 4.595 4.120 -0.006 0.000 0.316 18 V C 0.601 176.771 176.094 0.126 0.000 1.077 18 V CA -0.840 61.437 62.300 -0.039 0.000 0.977 18 V CB 1.805 33.625 31.823 -0.005 0.000 1.039 18 V HN 1.025 nan 8.190 nan 0.000 0.441 19 Q N 1.967 121.814 119.800 0.077 0.000 2.084 19 Q HA 0.239 4.576 4.340 -0.006 0.000 0.202 19 Q C 0.954 177.035 176.000 0.134 0.000 0.978 19 Q CA 1.772 57.658 55.803 0.139 0.000 0.844 19 Q CB 0.006 28.794 28.738 0.085 0.000 0.898 19 Q HN 1.077 nan 8.270 nan 0.000 0.426 20 G N -1.355 107.509 108.800 0.107 0.000 2.623 20 G HA2 0.507 4.463 3.960 -0.006 0.000 0.290 20 G HA3 0.507 4.463 3.960 -0.006 0.000 0.290 20 G C -1.872 173.092 174.900 0.107 0.000 1.437 20 G CA -0.604 44.568 45.100 0.119 0.000 0.798 20 G HN -0.063 nan 8.290 nan 0.000 0.488 21 V N 0.680 120.678 119.914 0.140 0.000 2.709 21 V HA 0.528 4.645 4.120 -0.006 0.000 0.308 21 V C -1.362 174.821 176.094 0.148 0.000 1.062 21 V CA -0.715 61.658 62.300 0.122 0.000 0.901 21 V CB 2.047 33.933 31.823 0.105 0.000 1.003 21 V HN 0.781 nan 8.190 nan 0.000 0.425 22 D N 3.713 124.175 120.400 0.103 0.000 2.349 22 D HA 0.408 5.044 4.640 -0.006 0.000 0.232 22 D C 0.412 176.766 176.300 0.090 0.000 1.071 22 D CA -0.238 53.817 54.000 0.092 0.000 0.832 22 D CB 1.695 42.530 40.800 0.059 0.000 1.086 22 D HN 0.433 nan 8.370 nan 0.000 0.504 23 L N 2.948 124.239 121.223 0.113 0.000 2.607 23 L HA 0.291 4.627 4.340 -0.006 0.000 0.228 23 L C 1.783 178.694 176.870 0.069 0.000 1.123 23 L CA 0.314 55.215 54.840 0.101 0.000 0.890 23 L CB -0.068 42.083 42.059 0.152 0.000 1.103 23 L HN 0.748 nan 8.230 nan 0.000 0.468 24 G N 0.598 109.431 108.800 0.055 0.000 3.586 24 G HA2 -0.404 3.552 3.960 -0.006 0.000 0.212 24 G HA3 -0.404 3.552 3.960 -0.006 0.000 0.212 24 G C 1.178 176.097 174.900 0.031 0.000 1.411 24 G CA 0.589 45.712 45.100 0.038 0.000 0.898 24 G HN 0.384 nan 8.290 nan 0.000 0.575 25 S N 0.808 116.530 115.700 0.036 0.000 2.446 25 S HA 0.484 4.951 4.470 -0.006 0.000 0.225 25 S C 1.117 175.723 174.600 0.010 0.000 1.016 25 S CA 1.515 59.730 58.200 0.024 0.000 0.943 25 S CB -0.210 63.008 63.200 0.030 0.000 0.786 25 S HN 1.651 nan 8.310 nan 0.000 0.508 26 M N -0.352 119.260 119.600 0.021 0.000 2.520 26 M HA 0.756 5.233 4.480 -0.006 0.000 0.283 26 M C -2.112 174.185 176.300 -0.005 0.000 1.237 26 M CA -1.000 54.278 55.300 -0.036 0.000 0.885 26 M CB 2.292 34.833 32.600 -0.099 0.000 1.727 26 M HN -0.185 nan 8.290 nan 0.000 0.468 27 V N 2.362 122.221 119.914 -0.092 0.000 2.540 27 V HA 0.599 4.715 4.120 -0.006 0.000 0.302 27 V C -1.357 174.657 176.094 -0.133 0.000 1.035 27 V CA -0.305 61.988 62.300 -0.011 0.000 0.873 27 V CB 1.946 33.771 31.823 0.003 0.000 0.992 27 V HN 0.738 nan 8.190 nan 0.000 0.428 28 F N 2.559 122.534 119.950 0.041 0.000 2.443 28 F HA 0.617 5.140 4.527 -0.007 0.000 0.335 28 F C 0.794 176.627 175.800 0.054 0.000 1.104 28 F CA -0.452 57.577 58.000 0.048 0.000 1.013 28 F CB 2.119 41.147 39.000 0.047 0.000 1.136 28 F HN 0.538 nan 8.300 nan 0.000 0.470 29 T N -0.568 114.115 114.554 0.214 0.000 2.943 29 T HA 0.533 4.880 4.350 -0.006 0.000 0.284 29 T C 0.186 174.994 174.700 0.180 0.000 1.015 29 T CA -0.831 61.370 62.100 0.167 0.000 1.042 29 T CB 1.302 70.237 68.868 0.112 0.000 1.055 29 T HN 0.446 nan 8.240 nan 0.000 0.500 30 S N 0.596 116.391 115.700 0.158 0.000 2.589 30 S HA 0.469 4.936 4.470 -0.006 0.000 0.265 30 S C 1.043 175.706 174.600 0.105 0.000 1.342 30 S CA -0.261 58.016 58.200 0.128 0.000 1.005 30 S CB 0.079 63.369 63.200 0.150 0.000 0.909 30 S HN 1.085 nan 8.310 nan 0.000 0.555 31 G N 1.636 110.483 108.800 0.078 0.000 2.313 31 G HA2 0.234 4.191 3.960 -0.006 0.000 0.250 31 G HA3 0.234 4.191 3.960 -0.006 0.000 0.250 31 G C -0.476 174.457 174.900 0.055 0.000 1.281 31 G CA -0.373 44.785 45.100 0.095 0.000 0.917 31 G HN 0.464 nan 8.290 nan 0.000 0.501 32 Q N 1.269 121.111 119.800 0.069 0.000 2.278 32 Q HA 0.357 4.694 4.340 -0.006 0.000 0.257 32 Q C 0.588 176.612 176.000 0.040 0.000 0.928 32 Q CA -0.374 55.457 55.803 0.047 0.000 0.932 32 Q CB 2.000 30.760 28.738 0.037 0.000 1.221 32 Q HN 0.725 nan 8.270 nan 0.000 0.434 33 I N -0.242 120.344 120.570 0.026 0.000 2.676 33 I HA 0.553 4.719 4.170 -0.006 0.000 0.309 33 I C -2.005 174.123 176.117 0.018 0.000 0.990 33 I CA -2.763 58.550 61.300 0.022 0.000 1.168 33 I CB 1.912 39.917 38.000 0.009 0.000 1.343 33 I HN 0.250 nan 8.210 nan 0.000 0.482 34 P HA 0.170 nan 4.420 nan 0.000 0.226 34 P C -0.210 177.098 177.300 0.013 0.000 1.783 34 P CA 0.080 63.187 63.100 0.011 0.000 0.980 34 P CB 0.206 31.913 31.700 0.012 0.000 1.967 38 Q N 0.302 120.112 119.800 0.017 0.000 2.398 38 Q HA 0.119 4.455 4.340 -0.006 0.000 0.204 38 Q C 1.815 177.823 176.000 0.013 0.000 0.932 38 Q CA 1.793 57.605 55.803 0.014 0.000 0.916 38 Q CB 0.081 28.828 28.738 0.013 0.000 1.024 38 Q HN 0.785 nan 8.270 nan 0.000 0.504 39 T N -5.521 109.042 114.554 0.014 0.000 2.969 39 T HA 0.387 4.734 4.350 -0.006 0.000 0.258 39 T C 1.630 176.339 174.700 0.014 0.000 0.962 39 T CA 0.663 62.771 62.100 0.013 0.000 0.903 39 T CB 0.589 69.464 68.868 0.012 0.000 1.177 39 T HN 0.624 nan 8.240 nan 0.000 0.511 40 G N 1.382 110.192 108.800 0.017 0.000 2.166 40 G HA2 -0.244 3.713 3.960 -0.006 0.000 0.260 40 G HA3 -0.244 3.713 3.960 -0.006 0.000 0.260 40 G C -0.232 174.678 174.900 0.017 0.000 0.986 40 G CA 0.555 45.666 45.100 0.019 0.000 0.683 40 G HN 0.699 nan 8.290 nan 0.000 0.527 41 E N -1.056 119.153 120.200 0.015 0.000 2.222 41 E HA 0.707 5.053 4.350 -0.006 0.000 0.267 41 E C 0.010 176.618 176.600 0.014 0.000 0.963 41 E CA -0.974 55.434 56.400 0.013 0.000 0.837 41 E CB 1.519 31.227 29.700 0.012 0.000 1.183 41 E HN 0.260 nan 8.360 nan 0.000 0.403 42 I N 3.187 123.765 120.570 0.012 0.000 2.362 42 I HA 0.272 4.439 4.170 -0.006 0.000 0.289 42 I C -2.061 174.063 176.117 0.012 0.000 0.994 42 I CA -2.113 59.194 61.300 0.012 0.000 1.158 42 I CB 1.185 39.192 38.000 0.012 0.000 1.315 42 I HN 0.272 nan 8.210 nan 0.000 0.451 43 P HA 0.143 nan 4.420 nan 0.000 0.271 43 P C 0.347 177.655 177.300 0.014 0.000 1.216 43 P CA -0.296 62.812 63.100 0.013 0.000 0.776 43 P CB 1.414 33.123 31.700 0.014 0.000 0.881 44 A N 2.436 125.264 122.820 0.013 0.000 1.930 44 A HA -0.084 4.233 4.320 -0.006 0.000 0.217 44 A C 1.089 178.682 177.584 0.016 0.000 1.175 44 A CA 0.967 53.012 52.037 0.013 0.000 0.627 44 A CB -0.597 18.410 19.000 0.012 0.000 0.815 44 A HN 0.648 nan 8.150 nan 0.000 0.443 45 D N 0.000 120.410 120.400 0.017 0.000 2.351 45 D HA 0.157 4.794 4.640 -0.006 0.000 0.251 45 D C 1.092 177.406 176.300 0.023 0.000 1.137 45 D CA 0.039 54.050 54.000 0.019 0.000 0.879 45 D CB 1.650 42.461 40.800 0.019 0.000 1.181 45 D HN -0.018 nan 8.370 nan 0.000 0.448 46 V N 4.417 124.347 119.914 0.026 0.000 2.490 46 V HA -0.246 3.870 4.120 -0.006 0.000 0.250 46 V C 2.216 178.331 176.094 0.034 0.000 1.061 46 V CA 1.860 64.179 62.300 0.032 0.000 1.064 46 V CB -0.194 31.652 31.823 0.038 0.000 0.670 46 V HN 0.601 nan 8.190 nan 0.000 0.461 47 Q N -0.822 118.997 119.800 0.032 0.000 2.084 47 Q HA -0.219 4.118 4.340 -0.006 0.000 0.202 47 Q C 2.000 178.018 176.000 0.030 0.000 0.978 47 Q CA 1.985 57.808 55.803 0.034 0.000 0.844 47 Q CB -0.172 28.585 28.738 0.032 0.000 0.898 47 Q HN 0.651 nan 8.270 nan 0.000 0.426 48 D N 0.228 120.643 120.400 0.025 0.000 2.144 48 D HA -0.132 4.504 4.640 -0.006 0.000 0.200 48 D C 1.897 178.206 176.300 0.016 0.000 0.978 48 D CA 0.977 54.990 54.000 0.021 0.000 0.833 48 D CB -0.037 40.775 40.800 0.019 0.000 0.961 48 D HN 0.310 nan 8.370 nan 0.000 0.470 49 Q N 0.447 120.258 119.800 0.018 0.000 2.084 49 Q HA -0.090 4.247 4.340 -0.006 0.000 0.202 49 Q C 2.238 178.244 176.000 0.010 0.000 0.978 49 Q CA 1.310 57.123 55.803 0.016 0.000 0.844 49 Q CB -0.095 28.657 28.738 0.023 0.000 0.898 49 Q HN 0.192 nan 8.270 nan 0.000 0.426 50 A N 1.339 124.170 122.820 0.020 0.000 1.877 50 A HA -0.236 4.081 4.320 -0.006 0.000 0.216 50 A C 2.087 179.645 177.584 -0.043 0.000 1.186 50 A CA 1.748 53.795 52.037 0.018 0.000 0.620 50 A CB -0.465 18.568 19.000 0.055 0.000 0.822 50 A HN 0.136 nan 8.150 nan 0.000 0.443 51 R N -0.449 120.033 120.500 -0.030 0.000 2.081 51 R HA -0.089 4.248 4.340 -0.006 0.000 0.235 51 R C 1.864 178.105 176.300 -0.099 0.000 1.131 51 R CA 1.768 57.831 56.100 -0.063 0.000 0.960 51 R CB -0.985 29.325 30.300 0.016 0.000 0.856 51 R HN 0.428 nan 8.270 nan 0.000 0.436 52 L N 0.128 121.322 121.223 -0.049 0.000 2.056 52 L HA 0.002 4.339 4.340 -0.006 0.000 0.207 52 L C 1.902 178.733 176.870 -0.065 0.000 1.078 52 L CA 1.853 56.669 54.840 -0.039 0.000 0.749 52 L CB -0.787 41.267 42.059 -0.009 0.000 0.901 52 L HN 0.165 nan 8.230 nan 0.000 0.433 53 S N -0.311 115.349 115.700 -0.066 0.000 2.370 53 S HA -0.174 4.292 4.470 -0.006 0.000 0.226 53 S C 1.940 176.450 174.600 -0.150 0.000 1.033 53 S CA 1.754 59.915 58.200 -0.065 0.000 1.011 53 S CB -0.491 62.694 63.200 -0.024 0.000 0.852 53 S HN 0.455 nan 8.310 nan 0.000 0.457 54 L N 1.372 122.411 121.223 -0.307 0.000 2.046 54 L HA -0.107 4.230 4.340 -0.006 0.000 0.208 54 L C 2.693 179.260 176.870 -0.505 0.000 1.077 54 L CA 1.065 55.515 54.840 -0.649 0.000 0.747 54 L CB -0.527 40.724 42.059 -1.346 0.000 0.896 54 L HN 0.226 nan 8.230 nan 0.000 0.432 55 E N 0.137 120.169 120.200 -0.280 0.000 2.110 55 E HA -0.175 4.172 4.350 -0.006 0.000 0.193 55 E C 1.928 178.513 176.600 -0.025 0.000 0.988 55 E CA 0.951 57.324 56.400 -0.046 0.000 0.804 55 E CB -0.328 29.384 29.700 0.020 0.000 0.745 55 E HN 0.505 nan 8.360 nan 0.000 0.458 56 N N 0.600 119.274 118.700 -0.043 0.000 2.120 56 N HA -0.113 4.623 4.740 -0.006 0.000 0.188 56 N C 2.093 177.601 175.510 -0.005 0.000 1.024 56 N CA 0.767 53.811 53.050 -0.009 0.000 0.852 56 N CB -0.506 37.982 38.487 0.001 0.000 1.003 56 N HN -0.009 nan 8.380 nan 0.000 0.424 57 V N 1.783 121.677 119.914 -0.034 0.000 2.255 57 V HA -0.253 3.864 4.120 -0.006 0.000 0.247 57 V C 2.481 178.573 176.094 -0.003 0.000 1.051 57 V CA 1.680 63.970 62.300 -0.015 0.000 1.018 57 V CB -0.528 31.270 31.823 -0.042 0.000 0.641 57 V HN 0.369 nan 8.190 nan 0.000 0.445 58 K N 0.298 120.692 120.400 -0.009 0.000 2.044 58 K HA -0.261 4.056 4.320 -0.006 0.000 0.210 58 K C 2.177 178.791 176.600 0.024 0.000 1.049 58 K CA 1.878 58.180 56.287 0.025 0.000 0.927 58 K CB -0.428 32.133 32.500 0.102 0.000 0.713 58 K HN 0.427 nan 8.250 nan 0.000 0.443 59 A N 1.142 123.980 122.820 0.029 0.000 1.908 59 A HA -0.170 4.147 4.320 -0.006 0.000 0.218 59 A C 2.098 179.698 177.584 0.028 0.000 1.181 59 A CA 1.798 53.853 52.037 0.030 0.000 0.627 59 A CB -0.573 18.445 19.000 0.030 0.000 0.818 59 A HN 0.398 nan 8.150 nan 0.000 0.445 60 I N -0.788 119.800 120.570 0.031 0.000 2.286 60 I HA -0.166 4.000 4.170 -0.006 0.000 0.245 60 I C 2.305 178.441 176.117 0.032 0.000 1.104 60 I CA 0.889 62.211 61.300 0.037 0.000 1.397 60 I CB -0.297 37.734 38.000 0.051 0.000 1.072 60 I HN 0.140 nan 8.210 nan 0.000 0.417 61 V N 0.423 120.352 119.914 0.025 0.000 2.343 61 V HA -0.221 3.896 4.120 -0.006 0.000 0.247 61 V C 2.433 178.535 176.094 0.013 0.000 1.051 61 V CA 1.488 63.798 62.300 0.017 0.000 1.036 61 V CB -0.367 31.462 31.823 0.010 0.000 0.654 61 V HN 0.240 nan 8.190 nan 0.000 0.451 62 V N 0.320 120.242 119.914 0.013 0.000 2.358 62 V HA -0.218 3.898 4.120 -0.006 0.000 0.246 62 V C 2.694 178.797 176.094 0.016 0.000 1.047 62 V CA 1.835 64.143 62.300 0.013 0.000 1.035 62 V CB -1.074 30.759 31.823 0.016 0.000 0.658 62 V HN 0.558 nan 8.190 nan 0.000 0.452 63 A N 0.054 122.885 122.820 0.019 0.000 2.024 63 A HA -0.077 4.240 4.320 -0.006 0.000 0.220 63 A C 2.242 179.837 177.584 0.020 0.000 1.164 63 A CA 1.805 53.853 52.037 0.019 0.000 0.643 63 A CB -0.552 18.461 19.000 0.022 0.000 0.806 63 A HN 0.594 nan 8.150 nan 0.000 0.451 64 A N -1.758 121.075 122.820 0.022 0.000 2.235 64 A HA 0.399 4.715 4.320 -0.006 0.000 0.208 64 A C 1.771 179.365 177.584 0.016 0.000 1.172 64 A CA 1.190 53.240 52.037 0.022 0.000 0.786 64 A CB -0.964 18.052 19.000 0.027 0.000 0.804 64 A HN 1.892 nan 8.150 nan 0.000 0.479 65 G N -1.537 107.271 108.800 0.013 0.000 2.136 65 G HA2 -0.205 3.752 3.960 -0.006 0.000 0.242 65 G HA3 -0.205 3.752 3.960 -0.006 0.000 0.242 65 G C 0.062 174.967 174.900 0.007 0.000 0.989 65 G CA 0.520 45.626 45.100 0.010 0.000 0.682 65 G HN 0.435 nan 8.290 nan 0.000 0.522 66 L N -0.057 121.170 121.223 0.007 0.000 2.347 66 L HA 0.861 5.197 4.340 -0.006 0.000 0.268 66 L C 0.972 177.842 176.870 -0.000 0.000 1.019 66 L CA -0.397 54.445 54.840 0.003 0.000 0.806 66 L CB 1.824 43.884 42.059 0.002 0.000 1.339 66 L HN 0.421 nan 8.230 nan 0.000 0.463 67 S N -1.662 114.035 115.700 -0.004 0.000 2.671 67 S HA 0.377 4.844 4.470 -0.006 0.000 0.299 67 S C 0.547 175.127 174.600 -0.034 0.000 1.116 67 S CA -0.769 57.422 58.200 -0.015 0.000 0.912 67 S CB 1.599 64.797 63.200 -0.004 0.000 1.130 67 S HN 0.229 nan 8.310 nan 0.000 0.501 68 V N 1.466 121.317 119.914 -0.105 0.000 2.392 68 V HA -0.060 4.056 4.120 -0.006 0.000 0.249 68 V C 2.635 178.736 176.094 0.012 0.000 1.059 68 V CA 2.472 64.671 62.300 -0.169 0.000 1.051 68 V CB -1.494 29.947 31.823 -0.636 0.000 0.658 68 V HN 1.063 nan 8.190 nan 0.000 0.455 69 G N -0.724 108.087 108.800 0.018 0.000 2.535 69 G HA2 -0.180 3.776 3.960 -0.006 0.000 0.218 69 G HA3 -0.180 3.776 3.960 -0.006 0.000 0.218 69 G C 1.034 175.964 174.900 0.051 0.000 1.122 69 G CA 0.715 45.851 45.100 0.061 0.000 0.769 69 G HN 0.533 nan 8.290 nan 0.000 0.549 70 D N 0.104 120.526 120.400 0.036 0.000 2.350 70 D HA 0.090 4.727 4.640 -0.006 0.000 0.213 70 D C 0.980 177.296 176.300 0.026 0.000 1.031 70 D CA -0.102 53.910 54.000 0.020 0.000 0.861 70 D CB 0.565 41.367 40.800 0.005 0.000 0.926 70 D HN 0.292 nan 8.370 nan 0.000 0.520 71 I N 1.760 122.374 120.570 0.073 0.000 2.533 71 I HA -0.030 4.136 4.170 -0.006 0.000 0.284 71 I C 1.325 177.473 176.117 0.053 0.000 1.109 71 I CA -0.085 61.265 61.300 0.084 0.000 1.412 71 I CB 0.882 39.004 38.000 0.203 0.000 1.396 71 I HN -0.136 nan 8.210 nan 0.000 0.543 72 I N 2.758 123.330 120.570 0.004 0.000 4.288 72 I HA 0.369 4.535 4.170 -0.006 0.000 0.331 72 I C 0.124 176.231 176.117 -0.017 0.000 1.322 72 I CA 0.128 61.420 61.300 -0.014 0.000 1.149 72 I CB 0.100 38.083 38.000 -0.029 0.000 1.112 72 I HN 0.345 nan 8.210 nan 0.000 0.403 73 K N 1.367 121.759 120.400 -0.013 0.000 2.525 73 K HA 0.752 5.069 4.320 -0.006 0.000 0.254 73 K C -1.593 175.022 176.600 0.026 0.000 0.934 73 K CA -0.488 55.797 56.287 -0.002 0.000 0.802 73 K CB 1.717 34.207 32.500 -0.016 0.000 1.295 73 K HN 0.199 nan 8.250 nan 0.000 0.433 74 M N 2.026 121.654 119.600 0.047 0.000 2.572 74 M HA 0.461 4.938 4.480 -0.006 0.000 0.299 74 M C -0.837 175.457 176.300 -0.011 0.000 1.205 74 M CA -0.951 54.389 55.300 0.066 0.000 0.876 74 M CB 2.613 35.323 32.600 0.184 0.000 1.728 74 M HN 0.574 nan 8.290 nan 0.000 0.458 75 T N 1.679 116.188 114.554 -0.076 0.000 2.812 75 T HA 0.563 4.909 4.350 -0.006 0.000 0.282 75 T C -0.707 173.774 174.700 -0.365 0.000 0.990 75 T CA -0.562 61.363 62.100 -0.291 0.000 0.960 75 T CB 1.601 70.207 68.868 -0.436 0.000 0.948 75 T HN 0.407 nan 8.240 nan 0.000 0.438 76 V N 4.668 124.358 119.914 -0.373 0.000 2.326 76 V HA 0.451 4.567 4.120 -0.006 0.000 0.281 76 V C -0.855 175.065 176.094 -0.290 0.000 1.015 76 V CA -0.868 61.308 62.300 -0.206 0.000 0.823 76 V CB 0.073 31.866 31.823 -0.050 0.000 1.009 76 V HN 0.765 nan 8.190 nan 0.000 0.436 77 F N 5.981 125.931 119.950 0.001 0.000 2.411 77 F HA 0.701 5.223 4.527 -0.009 0.000 0.350 77 F C 0.390 176.176 175.800 -0.023 0.000 1.114 77 F CA -0.671 57.315 58.000 -0.024 0.000 1.135 77 F CB 1.150 40.139 39.000 -0.019 0.000 1.120 77 F HN 0.448 nan 8.300 nan 0.000 0.495 78 I N -1.065 119.581 120.570 0.127 0.000 2.934 78 I HA 0.564 4.731 4.170 -0.006 0.000 0.306 78 I C 0.496 176.636 176.117 0.038 0.000 1.110 78 I CA -0.787 60.551 61.300 0.063 0.000 1.019 78 I CB 2.470 40.480 38.000 0.016 0.000 1.227 78 I HN 0.552 nan 8.210 nan 0.000 0.434 79 T N -2.402 112.169 114.554 0.027 0.000 3.044 79 T HA 0.200 4.546 4.350 -0.006 0.000 0.250 79 T C 0.125 174.825 174.700 0.002 0.000 1.081 79 T CA 0.331 62.438 62.100 0.011 0.000 1.040 79 T CB -0.236 68.638 68.868 0.010 0.000 0.962 79 T HN 0.698 nan 8.240 nan 0.000 0.506 80 D N 0.040 120.442 120.400 0.003 0.000 2.470 80 D HA 0.284 4.921 4.640 -0.006 0.000 0.233 80 D C 0.564 176.866 176.300 0.003 0.000 1.372 80 D CA -0.516 53.486 54.000 0.002 0.000 0.994 80 D CB 1.235 42.043 40.800 0.013 0.000 1.377 80 D HN 0.043 nan 8.370 nan 0.000 0.586 81 L N 2.808 124.014 121.223 -0.027 0.000 2.353 81 L HA -0.087 4.250 4.340 -0.006 0.000 0.220 81 L C 1.742 178.648 176.870 0.060 0.000 1.133 81 L CA 0.536 55.355 54.840 -0.036 0.000 0.798 81 L CB -0.064 41.931 42.059 -0.106 0.000 0.922 81 L HN 0.355 nan 8.230 nan 0.000 0.445 82 N N -0.110 118.617 118.700 0.045 0.000 2.364 82 N HA -0.165 4.571 4.740 -0.006 0.000 0.183 82 N C 1.047 176.602 175.510 0.075 0.000 1.022 82 N CA 1.045 54.129 53.050 0.057 0.000 0.883 82 N CB -0.175 38.332 38.487 0.033 0.000 0.965 82 N HN 0.355 nan 8.380 nan 0.000 0.438 83 D N -0.225 120.226 120.400 0.084 0.000 2.363 83 D HA -0.053 4.583 4.640 -0.006 0.000 0.220 83 D C 1.453 177.846 176.300 0.155 0.000 0.994 83 D CA -0.021 54.036 54.000 0.094 0.000 0.890 83 D CB -0.215 40.633 40.800 0.079 0.000 0.906 83 D HN 0.135 nan 8.370 nan 0.000 0.530 84 F N 2.270 122.209 119.950 -0.019 0.000 2.134 84 F HA -0.105 4.420 4.527 -0.003 0.000 0.299 84 F C 2.208 177.985 175.800 -0.039 0.000 1.097 84 F CA 0.905 58.883 58.000 -0.036 0.000 1.264 84 F CB -0.446 38.526 39.000 -0.046 0.000 1.001 84 F HN -0.042 nan 8.300 nan 0.000 0.479 85 A N -0.868 121.929 122.820 -0.038 0.000 1.933 85 A HA -0.163 4.153 4.320 -0.006 0.000 0.218 85 A C 2.239 179.756 177.584 -0.112 0.000 1.175 85 A CA 2.241 54.184 52.037 -0.157 0.000 0.628 85 A CB -1.336 17.622 19.000 -0.070 0.000 0.814 85 A HN 0.407 nan 8.150 nan 0.000 0.444 86 T N 0.222 114.757 114.554 -0.032 0.000 2.737 86 T HA -0.048 4.299 4.350 -0.006 0.000 0.265 86 T C 1.811 176.512 174.700 0.002 0.000 1.038 86 T CA 1.418 63.514 62.100 -0.006 0.000 1.144 86 T CB -0.384 68.496 68.868 0.020 0.000 0.866 86 T HN 0.413 nan 8.240 nan 0.000 0.434 87 I N 1.643 122.225 120.570 0.020 0.000 2.208 87 I HA -0.222 3.945 4.170 -0.006 0.000 0.245 87 I C 2.506 178.626 176.117 0.005 0.000 1.097 87 I CA 0.978 62.308 61.300 0.050 0.000 1.363 87 I CB -0.390 37.678 38.000 0.114 0.000 1.051 87 I HN 0.177 nan 8.210 nan 0.000 0.413 88 N N 0.516 119.115 118.700 -0.167 0.000 2.104 88 N HA -0.232 4.505 4.740 -0.006 0.000 0.190 88 N C 1.825 177.289 175.510 -0.077 0.000 1.024 88 N CA 1.343 54.236 53.050 -0.260 0.000 0.853 88 N CB -0.277 37.889 38.487 -0.534 0.000 1.008 88 N HN 0.330 nan 8.380 nan 0.000 0.424 89 E N 0.770 120.938 120.200 -0.054 0.000 2.077 89 E HA -0.055 4.292 4.350 -0.006 0.000 0.193 89 E C 1.897 178.547 176.600 0.084 0.000 0.989 89 E CA 0.708 57.112 56.400 0.006 0.000 0.800 89 E CB -0.249 29.448 29.700 -0.005 0.000 0.746 89 E HN 0.058 nan 8.360 nan 0.000 0.452 90 V N 0.379 120.352 119.914 0.098 0.000 2.343 90 V HA -0.239 3.878 4.120 -0.006 0.000 0.247 90 V C 2.143 178.377 176.094 0.234 0.000 1.051 90 V CA 2.028 64.410 62.300 0.138 0.000 1.036 90 V CB -0.767 31.117 31.823 0.102 0.000 0.654 90 V HN 0.372 nan 8.190 nan 0.000 0.451 91 Y N 1.229 121.589 120.300 0.099 0.000 2.145 91 Y HA -0.244 4.304 4.550 -0.002 0.000 0.286 91 Y C 2.658 178.757 175.900 0.331 0.000 1.145 91 Y CA 2.272 60.492 58.100 0.200 0.000 1.148 91 Y CB -0.251 38.278 38.460 0.114 0.000 0.981 91 Y HN 0.146 nan 8.280 nan 0.000 0.507 92 K N -0.316 120.338 120.400 0.422 0.000 2.032 92 K HA -0.308 4.009 4.320 -0.006 0.000 0.209 92 K C 2.248 179.062 176.600 0.357 0.000 1.048 92 K CA 1.929 58.394 56.287 0.296 0.000 0.927 92 K CB -0.245 32.301 32.500 0.076 0.000 0.712 92 K HN 0.281 nan 8.250 nan 0.000 0.441 93 Q N 0.169 120.124 119.800 0.259 0.000 2.124 93 Q HA -0.145 4.191 4.340 -0.006 0.000 0.202 93 Q C 1.760 177.890 176.000 0.216 0.000 0.977 93 Q CA 1.613 57.538 55.803 0.203 0.000 0.850 93 Q CB -0.427 28.396 28.738 0.141 0.000 0.901 93 Q HN 0.425 nan 8.270 nan 0.000 0.429 94 F N -0.680 119.328 119.950 0.096 0.000 2.095 94 F HA -0.223 4.301 4.527 -0.005 0.000 0.298 94 F C 1.425 177.217 175.800 -0.014 0.000 1.104 94 F CA 1.564 59.562 58.000 -0.004 0.000 1.232 94 F CB -0.246 38.649 39.000 -0.174 0.000 0.987 94 F HN 0.130 nan 8.300 nan 0.000 0.475 95 F N 0.756 120.816 119.950 0.184 0.000 2.186 95 F HA -0.156 4.367 4.527 -0.006 0.000 0.299 95 F C 2.259 178.104 175.800 0.075 0.000 1.090 95 F CA 1.504 59.568 58.000 0.107 0.000 1.307 95 F CB -0.784 38.397 39.000 0.300 0.000 1.019 95 F HN -0.056 nan 8.300 nan 0.000 0.489 96 D N 0.197 120.774 120.400 0.296 0.000 2.117 96 D HA -0.161 4.475 4.640 -0.006 0.000 0.197 96 D C 2.017 178.331 176.300 0.023 0.000 0.987 96 D CA 1.225 55.314 54.000 0.149 0.000 0.829 96 D CB -0.418 40.486 40.800 0.173 0.000 0.961 96 D HN 0.362 nan 8.370 nan 0.000 0.460 97 E N -0.595 119.585 120.200 -0.033 0.000 2.265 97 E HA -0.145 4.201 4.350 -0.006 0.000 0.196 97 E C 0.917 177.312 176.600 -0.342 0.000 0.996 97 E CA 0.696 56.986 56.400 -0.183 0.000 0.832 97 E CB -0.041 29.517 29.700 -0.237 0.000 0.756 97 E HN 0.482 nan 8.360 nan 0.000 0.491 98 H N 0.016 118.933 119.070 -0.256 0.000 2.520 98 H HA 0.161 4.713 4.556 -0.006 0.000 0.284 98 H C -0.250 174.996 175.328 -0.135 0.000 1.037 98 H CA -0.011 55.889 56.048 -0.246 0.000 1.168 98 H CB 0.284 29.805 29.762 -0.401 0.000 1.497 98 H HN 0.034 nan 8.280 nan 0.000 0.547 99 Q N -0.516 119.272 119.800 -0.020 0.000 2.434 99 Q HA -0.200 4.136 4.340 -0.006 0.000 0.299 99 Q C -0.449 175.547 176.000 -0.006 0.000 1.286 99 Q CA 0.398 56.188 55.803 -0.021 0.000 0.872 99 Q CB -1.368 27.349 28.738 -0.035 0.000 1.193 99 Q HN 0.528 nan 8.270 nan 0.000 0.466 100 A N 0.306 123.148 122.820 0.037 0.000 2.317 100 A HA 0.587 4.903 4.320 -0.006 0.000 0.327 100 A C 0.337 177.898 177.584 -0.039 0.000 1.178 100 A CA -0.375 51.705 52.037 0.071 0.000 0.817 100 A CB 1.144 20.281 19.000 0.228 0.000 1.189 100 A HN 0.145 nan 8.150 nan 0.000 0.489 101 T N 2.499 116.995 114.554 -0.097 0.000 2.940 101 T HA 0.266 4.613 4.350 -0.006 0.000 0.309 101 T C -0.338 174.222 174.700 -0.232 0.000 1.056 101 T CA 0.890 62.853 62.100 -0.229 0.000 1.137 101 T CB -0.289 68.508 68.868 -0.119 0.000 0.976 101 T HN 0.327 nan 8.240 nan 0.000 0.547 102 Y N 3.680 123.912 120.300 -0.114 0.000 2.511 102 Y HA 0.258 4.806 4.550 -0.003 0.000 0.332 102 Y C -1.324 174.420 175.900 -0.260 0.000 1.177 102 Y CA -2.501 55.417 58.100 -0.303 0.000 1.422 102 Y CB -0.595 37.761 38.460 -0.174 0.000 1.271 102 Y HN 0.466 nan 8.280 nan 0.000 0.550 103 P HA 0.113 nan 4.420 nan 0.000 0.275 103 P C -0.262 177.023 177.300 -0.024 0.000 1.266 103 P CA -0.604 62.445 63.100 -0.085 0.000 0.793 103 P CB 0.366 32.018 31.700 -0.081 0.000 1.074 104 T N -1.684 112.862 114.554 -0.012 0.000 2.856 104 T HA 0.342 4.689 4.350 -0.006 0.000 0.306 104 T C 0.118 174.812 174.700 -0.009 0.000 1.062 104 T CA -0.380 61.715 62.100 -0.010 0.000 1.083 104 T CB 0.689 69.551 68.868 -0.009 0.000 0.984 104 T HN 0.543 nan 8.240 nan 0.000 0.542 105 R N 0.228 120.713 120.500 -0.026 0.000 2.643 105 R HA 0.529 4.865 4.340 -0.006 0.000 0.269 105 R C -1.530 174.730 176.300 -0.066 0.000 1.037 105 R CA -0.606 55.468 56.100 -0.044 0.000 0.894 105 R CB 2.154 32.410 30.300 -0.074 0.000 1.238 105 R HN 0.786 nan 8.270 nan 0.000 0.459 106 S N 1.238 116.878 115.700 -0.100 0.000 2.513 106 S HA 0.594 5.060 4.470 -0.006 0.000 0.299 106 S C -1.559 172.929 174.600 -0.187 0.000 1.087 106 S CA -0.581 57.543 58.200 -0.125 0.000 1.012 106 S CB 1.749 64.873 63.200 -0.126 0.000 1.044 106 S HN 0.615 nan 8.310 nan 0.000 0.485 107 C N 3.801 122.993 119.300 -0.181 0.000 2.551 107 C HA 0.863 5.319 4.460 -0.006 0.000 0.332 107 C C -1.003 173.838 174.990 -0.247 0.000 1.139 107 C CA -0.261 58.616 59.018 -0.234 0.000 1.328 107 C CB -0.424 27.178 27.740 -0.231 0.000 1.903 107 C HN 0.850 nan 8.230 nan 0.000 0.459 108 V N 3.750 123.542 119.914 -0.203 0.000 3.049 108 V HA 0.604 4.721 4.120 -0.006 0.000 0.309 108 V C -0.987 175.065 176.094 -0.070 0.000 1.148 108 V CA -0.563 61.665 62.300 -0.120 0.000 0.990 108 V CB 1.733 33.547 31.823 -0.014 0.000 1.039 108 V HN 0.946 nan 8.190 nan 0.000 0.430 109 Q N 2.183 121.939 119.800 -0.075 0.000 2.331 109 Q HA 0.627 4.963 4.340 -0.006 0.000 0.257 109 Q C -0.285 175.718 176.000 0.004 0.000 0.957 109 Q CA -0.537 55.241 55.803 -0.041 0.000 0.923 109 Q CB 1.672 30.369 28.738 -0.068 0.000 1.212 109 Q HN 1.155 nan 8.270 nan 0.000 0.443 110 V N 0.814 120.748 119.914 0.034 0.000 3.369 110 V HA 0.637 4.754 4.120 -0.006 0.000 0.309 110 V C 0.835 176.924 176.094 -0.009 0.000 1.069 110 V CA 0.356 62.664 62.300 0.014 0.000 1.042 110 V CB 0.844 32.667 31.823 -0.001 0.000 1.192 110 V HN 0.859 nan 8.190 nan 0.000 0.447 111 A N 0.203 123.009 122.820 -0.024 0.000 1.898 111 A HA 0.306 4.623 4.320 -0.006 0.000 0.214 111 A C 1.372 178.941 177.584 -0.025 0.000 1.183 111 A CA 1.105 53.128 52.037 -0.024 0.000 0.622 111 A CB -0.149 18.835 19.000 -0.027 0.000 0.824 111 A HN 0.891 nan 8.150 nan 0.000 0.444 112 R N -1.683 118.795 120.500 -0.037 0.000 2.663 112 R HA 0.633 4.970 4.340 -0.006 0.000 0.267 112 R C -2.158 174.109 176.300 -0.054 0.000 1.038 112 R CA -0.574 55.504 56.100 -0.036 0.000 0.886 112 R CB 1.018 31.297 30.300 -0.035 0.000 1.249 112 R HN 0.282 nan 8.270 nan 0.000 0.463 113 L N 2.553 123.750 121.223 -0.043 0.000 2.333 113 L HA 0.615 4.952 4.340 -0.006 0.000 0.263 113 L C -2.200 174.641 176.870 -0.048 0.000 1.014 113 L CA -2.496 52.310 54.840 -0.055 0.000 0.820 113 L CB 2.300 44.342 42.059 -0.029 0.000 1.352 113 L HN 0.524 nan 8.230 nan 0.000 0.421 114 P HA -0.023 nan 4.420 nan 0.000 0.263 114 P C -0.484 176.799 177.300 -0.028 0.000 1.175 114 P CA 0.260 63.330 63.100 -0.050 0.000 0.761 114 P CB 0.207 31.867 31.700 -0.067 0.000 0.794 115 K N 1.581 121.968 120.400 -0.020 0.000 3.193 115 K HA -0.278 4.039 4.320 -0.006 0.000 0.294 115 K C -0.037 176.559 176.600 -0.007 0.000 1.185 115 K CA 0.934 57.215 56.287 -0.010 0.000 0.866 115 K CB -1.627 30.871 32.500 -0.004 0.000 1.227 115 K HN 0.572 nan 8.250 nan 0.000 0.467 116 D N -1.075 119.318 120.400 -0.011 0.000 2.837 116 D HA -0.161 4.476 4.640 -0.006 0.000 0.230 116 D C 0.487 176.787 176.300 0.000 0.000 1.152 116 D CA 1.428 55.424 54.000 -0.006 0.000 0.736 116 D CB -1.646 39.151 40.800 -0.004 0.000 1.084 116 D HN 0.435 nan 8.370 nan 0.000 0.429 117 V N -2.222 117.693 119.914 0.001 0.000 3.237 117 V HA 0.094 4.210 4.120 -0.006 0.000 0.305 117 V C 1.528 177.632 176.094 0.016 0.000 1.096 117 V CA 0.097 62.404 62.300 0.010 0.000 1.130 117 V CB 0.978 32.809 31.823 0.012 0.000 1.048 117 V HN -0.007 nan 8.190 nan 0.000 0.484 118 K N 1.938 122.353 120.400 0.025 0.000 2.379 118 K HA 0.415 4.731 4.320 -0.006 0.000 0.194 118 K C 0.155 176.784 176.600 0.048 0.000 1.031 118 K CA 0.670 56.977 56.287 0.032 0.000 1.037 118 K CB 0.043 32.563 32.500 0.033 0.000 0.824 118 K HN 0.784 nan 8.250 nan 0.000 0.516 119 L N -2.636 118.620 121.223 0.056 0.000 2.622 119 L HA 0.530 4.867 4.340 -0.006 0.000 0.258 119 L C -1.922 175.003 176.870 0.092 0.000 0.996 119 L CA -1.006 53.884 54.840 0.084 0.000 0.858 119 L CB 2.272 44.383 42.059 0.086 0.000 1.449 119 L HN -0.192 nan 8.230 nan 0.000 0.411 120 E N 1.802 122.093 120.200 0.151 0.000 2.290 120 E HA 0.652 4.999 4.350 -0.006 0.000 0.274 120 E C -1.945 174.787 176.600 0.221 0.000 0.889 120 E CA -0.689 55.813 56.400 0.169 0.000 0.760 120 E CB 2.608 32.411 29.700 0.171 0.000 1.206 120 E HN 0.726 nan 8.360 nan 0.000 0.419 121 I N 4.095 124.754 120.570 0.148 0.000 2.466 121 I HA 0.268 4.435 4.170 -0.006 0.000 0.289 121 I C -0.438 175.750 176.117 0.118 0.000 1.026 121 I CA -0.715 60.654 61.300 0.116 0.000 1.078 121 I CB 1.878 39.931 38.000 0.089 0.000 1.249 121 I HN 0.535 nan 8.210 nan 0.000 0.429 122 E N 5.983 126.255 120.200 0.120 0.000 2.221 122 E HA 0.881 5.228 4.350 -0.006 0.000 0.268 122 E C -1.235 175.422 176.600 0.095 0.000 0.933 122 E CA -0.981 55.496 56.400 0.127 0.000 0.809 122 E CB 2.590 32.398 29.700 0.180 0.000 1.190 122 E HN 0.581 nan 8.360 nan 0.000 0.406 123 A N 2.653 125.528 122.820 0.092 0.000 2.515 123 A HA 0.698 5.015 4.320 -0.006 0.000 0.296 123 A C -1.051 176.533 177.584 0.000 0.000 1.094 123 A CA -0.925 51.146 52.037 0.057 0.000 0.718 123 A CB 1.130 20.167 19.000 0.061 0.000 1.307 123 A HN 0.632 nan 8.150 nan 0.000 0.408 124 I N 0.942 121.465 120.570 -0.080 0.000 2.466 124 I HA 0.617 4.784 4.170 -0.006 0.000 0.289 124 I C 0.257 176.270 176.117 -0.174 0.000 1.026 124 I CA -0.422 60.712 61.300 -0.276 0.000 1.078 124 I CB 2.033 39.801 38.000 -0.386 0.000 1.249 124 I HN 0.781 nan 8.210 nan 0.000 0.429 125 A N 5.773 128.485 122.820 -0.181 0.000 2.380 125 A HA 0.919 5.235 4.320 -0.006 0.000 0.315 125 A C -0.744 176.776 177.584 -0.107 0.000 1.101 125 A CA -0.616 51.365 52.037 -0.093 0.000 0.771 125 A CB 1.910 20.885 19.000 -0.041 0.000 1.287 125 A HN 0.585 nan 8.150 nan 0.000 0.436 126 V N -0.934 118.943 119.914 -0.061 0.000 2.769 126 V HA 0.761 4.877 4.120 -0.006 0.000 0.312 126 V C -0.160 175.920 176.094 -0.023 0.000 1.061 126 V CA -1.006 61.265 62.300 -0.048 0.000 0.931 126 V CB 1.599 33.396 31.823 -0.042 0.000 1.010 126 V HN 0.965 nan 8.190 nan 0.000 0.433 127 R N 2.716 123.207 120.500 -0.014 0.000 2.205 127 R HA 0.557 4.893 4.340 -0.006 0.000 0.342 127 R C 0.010 176.308 176.300 -0.003 0.000 1.058 127 R CA 0.029 56.126 56.100 -0.005 0.000 0.904 127 R CB 0.729 31.030 30.300 0.002 0.000 1.089 127 R HN 0.992 nan 8.270 nan 0.000 0.471 128 S N 0.000 115.698 115.700 -0.003 0.000 2.498 128 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 128 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 128 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517