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 3lcp_1_A DATA FIRST_RESID 41 DATA SEQUENCE LPHRRFEYKY SFKGPHLVQS DGTVPFWAHA GNAIPSSDQI RVAPSLKSQR DATA SEQUENCE GSVWTKTKAA FENWEVEVTF RVTGRGRIGA DGLAIWYAEN QGLEGPVFGS DATA SEQUENCE ADLWNGVGIF FDSFDNDGKK NNPAIVIIGN NGQIHYDHQN DGASQALASc DATA SEQUENCE QRDFRNKPYP VRAKITYYQN TLTVMINNGF TPDKNDYEFc AKVENMIIPA DATA SEQUENCE QGHFGISAAT GGLADDHDVL SFLTFQLTEP GKEP 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 41 L HA 0.000 nan 4.340 nan 0.000 0.249 41 L C 0.000 176.859 176.870 -0.018 0.000 1.165 41 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 41 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 42 P HA 0.126 nan 4.420 nan 0.000 0.280 42 P C -0.658 176.619 177.300 -0.038 0.000 1.244 42 P CA -0.064 62.974 63.100 -0.103 0.000 0.784 42 P CB 0.804 32.244 31.700 -0.434 0.000 0.913 43 H N 4.120 123.157 119.070 -0.054 0.000 2.886 43 H HA 0.115 4.828 4.556 0.262 0.000 0.329 43 H C -0.103 175.206 175.328 -0.031 0.000 1.044 43 H CA 0.092 56.123 56.048 -0.030 0.000 1.456 43 H CB 0.672 30.435 29.762 0.002 0.000 1.464 43 H HN 0.255 nan 8.280 nan 0.000 0.573 44 R N 4.784 125.004 120.500 -0.467 0.000 2.265 44 R HA 0.220 4.716 4.340 0.260 0.000 0.328 44 R C -0.173 175.962 176.300 -0.274 0.000 0.969 44 R CA -0.632 55.306 56.100 -0.271 0.000 0.832 44 R CB 1.555 31.724 30.300 -0.218 0.000 1.139 44 R HN 0.618 nan 8.270 nan 0.000 0.457 45 R N 3.597 124.062 120.500 -0.058 0.000 2.393 45 R HA 0.216 4.712 4.340 0.260 0.000 0.315 45 R C -0.919 175.460 176.300 0.132 0.000 0.952 45 R CA -0.598 55.519 56.100 0.028 0.000 0.842 45 R CB 0.860 31.159 30.300 -0.003 0.000 1.163 45 R HN 0.382 nan 8.270 nan 0.000 0.450 46 F N 3.550 123.500 119.950 -0.000 0.000 2.529 46 F HA 0.123 4.803 4.527 0.256 0.000 0.365 46 F C -0.223 175.461 175.800 -0.193 0.000 1.102 46 F CA 0.303 58.094 58.000 -0.349 0.000 1.271 46 F CB 0.807 39.619 39.000 -0.313 0.000 1.120 46 F HN 0.433 nan 8.300 nan 0.000 0.579 47 E N 7.210 126.737 120.200 -1.122 0.000 2.141 47 E HA 0.009 4.515 4.350 0.260 0.000 0.259 47 E C 0.004 176.004 176.600 -0.999 0.000 0.883 47 E CA -0.335 55.654 56.400 -0.685 0.000 0.744 47 E CB 0.703 30.296 29.700 -0.178 0.000 1.150 47 E HN 0.860 nan 8.360 nan 0.000 0.420 48 Y N 2.460 122.409 120.300 -0.586 0.000 2.314 48 Y HA 0.024 4.729 4.550 0.259 0.000 0.293 48 Y C 1.911 177.668 175.900 -0.238 0.000 1.129 48 Y CA 0.993 58.944 58.100 -0.248 0.000 1.201 48 Y CB 0.078 38.599 38.460 0.101 0.000 0.999 48 Y HN 0.238 nan 8.280 nan 0.000 0.541 49 K N -0.208 119.343 120.400 -1.415 0.000 2.283 49 K HA -0.108 4.368 4.320 0.260 0.000 0.202 49 K C -0.173 175.872 176.600 -0.926 0.000 1.048 49 K CA 1.002 56.401 56.287 -1.480 0.000 0.948 49 K CB -0.176 31.340 32.500 -1.641 0.000 0.742 49 K HN 0.520 nan 8.250 nan 0.000 0.458 50 Y N -0.337 119.848 120.300 -0.192 0.000 2.751 50 Y HA 0.305 5.010 4.550 0.258 0.000 0.289 50 Y C -0.248 175.873 175.900 0.370 0.000 1.110 50 Y CA -0.653 57.445 58.100 -0.003 0.000 1.251 50 Y CB 0.810 39.253 38.460 -0.028 0.000 1.178 50 Y HN -0.170 nan 8.280 nan 0.000 0.540 51 S N 0.625 116.687 115.700 0.604 0.000 2.661 51 S HA 0.813 5.439 4.470 0.260 0.000 0.285 51 S C -1.205 173.730 174.600 0.558 0.000 1.138 51 S CA -0.735 57.778 58.200 0.522 0.000 0.855 51 S CB 2.280 65.628 63.200 0.246 0.000 1.136 51 S HN 0.229 nan 8.310 nan 0.000 0.484 52 F N -0.303 119.754 119.950 0.179 0.000 2.703 52 F HA 0.847 5.530 4.527 0.259 0.000 0.308 52 F C -1.282 174.539 175.800 0.034 0.000 1.126 52 F CA -1.032 56.973 58.000 0.009 0.000 0.959 52 F CB 0.886 39.655 39.000 -0.384 0.000 1.297 52 F HN 0.732 nan 8.300 nan 0.000 0.441 53 K N 0.978 121.609 120.400 0.384 0.000 2.711 53 K HA 0.683 5.159 4.320 0.260 0.000 0.294 53 K C -0.758 175.944 176.600 0.170 0.000 1.037 53 K CA -0.847 55.589 56.287 0.248 0.000 0.858 53 K CB 1.163 33.747 32.500 0.141 0.000 1.521 53 K HN 1.203 nan 8.250 nan 0.000 0.386 54 G N 0.200 109.064 108.800 0.108 0.000 2.651 54 G HA2 0.410 4.526 3.960 0.260 0.000 0.260 54 G HA3 0.410 4.526 3.960 0.260 0.000 0.260 54 G C -1.799 173.131 174.900 0.050 0.000 1.216 54 G CA -1.078 44.048 45.100 0.044 0.000 0.913 54 G HN 0.532 nan 8.290 nan 0.000 0.535 55 P HA 0.197 nan 4.420 nan 0.000 0.272 55 P C -0.141 176.929 177.300 -0.384 0.000 1.408 55 P CA 0.200 63.204 63.100 -0.160 0.000 0.996 55 P CB 0.355 31.937 31.700 -0.196 0.000 1.481 56 H N -0.034 119.044 119.070 0.014 0.000 2.534 56 H HA 0.245 4.958 4.556 0.261 0.000 0.250 56 H C 1.277 176.603 175.328 -0.003 0.000 1.256 56 H CA -0.411 55.638 56.048 0.002 0.000 1.000 56 H CB 0.583 30.348 29.762 0.005 0.000 1.801 56 H HN 0.046 nan 8.280 nan 0.000 0.569 57 L N 0.290 121.533 121.223 0.033 0.000 2.043 57 L HA -0.097 4.399 4.340 0.260 0.000 0.212 57 L C 0.791 177.625 176.870 -0.060 0.000 1.075 57 L CA 1.240 56.081 54.840 0.002 0.000 0.752 57 L CB 0.356 42.390 42.059 -0.042 0.000 0.891 57 L HN 0.116 nan 8.230 nan 0.000 0.432 58 V N -0.416 119.454 119.914 -0.073 0.000 2.713 58 V HA 0.217 4.493 4.120 0.260 0.000 0.307 58 V C -0.125 175.937 176.094 -0.053 0.000 1.052 58 V CA -0.687 61.549 62.300 -0.105 0.000 0.967 58 V CB 1.818 33.562 31.823 -0.131 0.000 1.019 58 V HN 0.250 nan 8.190 nan 0.000 0.459 59 Q N 1.507 121.265 119.800 -0.070 0.000 2.221 59 Q HA 0.260 4.756 4.340 0.260 0.000 0.242 59 Q C 1.378 177.359 176.000 -0.032 0.000 0.940 59 Q CA 0.291 56.067 55.803 -0.045 0.000 0.896 59 Q CB 1.537 30.238 28.738 -0.063 0.000 1.226 59 Q HN 1.019 nan 8.270 nan 0.000 0.463 60 S N 0.481 116.171 115.700 -0.017 0.000 2.441 60 S HA -0.217 4.409 4.470 0.260 0.000 0.242 60 S C 0.945 175.538 174.600 -0.012 0.000 1.018 60 S CA 1.886 60.081 58.200 -0.009 0.000 0.988 60 S CB -0.197 62.999 63.200 -0.006 0.000 0.778 60 S HN 0.822 nan 8.310 nan 0.000 0.498 61 D N -0.073 120.317 120.400 -0.017 0.000 2.340 61 D HA 0.273 5.069 4.640 0.260 0.000 0.217 61 D C 1.356 177.652 176.300 -0.007 0.000 1.081 61 D CA 0.521 54.516 54.000 -0.009 0.000 0.842 61 D CB -0.357 40.440 40.800 -0.006 0.000 0.934 61 D HN 0.590 nan 8.370 nan 0.000 0.511 62 G N 0.502 109.285 108.800 -0.028 0.000 2.195 62 G HA2 -0.272 3.844 3.960 0.260 0.000 0.246 62 G HA3 -0.272 3.844 3.960 0.260 0.000 0.246 62 G C 0.502 175.345 174.900 -0.096 0.000 0.984 62 G CA 0.455 45.530 45.100 -0.042 0.000 0.633 62 G HN 0.757 nan 8.290 nan 0.000 0.525 63 T N -0.938 113.571 114.554 -0.075 0.000 2.910 63 T HA 0.597 5.103 4.350 0.260 0.000 0.293 63 T C 0.341 174.930 174.700 -0.184 0.000 1.015 63 T CA -0.177 61.858 62.100 -0.109 0.000 1.094 63 T CB 2.387 71.235 68.868 -0.033 0.000 0.968 63 T HN 0.838 nan 8.240 nan 0.000 0.521 64 V N 5.469 125.241 119.914 -0.237 0.000 2.405 64 V HA 0.268 4.544 4.120 0.260 0.000 0.264 64 V C -1.817 174.220 176.094 -0.094 0.000 1.048 64 V CA -1.868 60.308 62.300 -0.207 0.000 0.966 64 V CB 0.032 31.649 31.823 -0.343 0.000 1.015 64 V HN 0.835 nan 8.190 nan 0.000 0.477 65 P HA 0.024 nan 4.420 nan 0.000 0.263 65 P C 0.163 177.226 177.300 -0.394 0.000 1.175 65 P CA 0.384 63.155 63.100 -0.549 0.000 0.761 65 P CB 0.092 31.233 31.700 -0.932 0.000 0.794 66 F N -1.538 118.530 119.950 0.197 0.000 2.825 66 F HA -0.195 4.486 4.527 0.258 0.000 0.358 66 F C -0.100 175.733 175.800 0.055 0.000 0.639 66 F CA 0.606 58.667 58.000 0.103 0.000 1.153 66 F CB -2.903 36.124 39.000 0.045 0.000 1.610 66 F HN 0.307 nan 8.300 nan 0.000 0.305 67 W N 0.450 121.818 121.300 0.113 0.000 2.736 67 W HA 0.802 5.619 4.660 0.261 0.000 0.335 67 W C -0.217 176.352 176.519 0.082 0.000 1.059 67 W CA -1.132 56.278 57.345 0.108 0.000 1.226 67 W CB 1.643 31.154 29.460 0.084 0.000 1.416 67 W HN 0.155 nan 8.180 nan 0.000 0.505 68 A N 2.287 125.303 122.820 0.326 0.000 2.276 68 A HA 0.663 5.139 4.320 0.260 0.000 0.316 68 A C -0.840 176.946 177.584 0.337 0.000 1.229 68 A CA -0.550 51.646 52.037 0.264 0.000 0.851 68 A CB -0.119 18.953 19.000 0.121 0.000 1.165 68 A HN 0.788 nan 8.150 nan 0.000 0.513 69 H N 0.131 119.260 119.070 0.099 0.000 2.567 69 H HA 0.894 5.605 4.556 0.259 0.000 0.345 69 H C -0.258 175.103 175.328 0.054 0.000 1.169 69 H CA -0.547 55.546 56.048 0.076 0.000 1.227 69 H CB 1.688 31.454 29.762 0.008 0.000 1.607 69 H HN 0.848 nan 8.280 nan 0.000 0.534 70 A N 1.021 123.842 122.820 0.002 0.000 2.599 70 A HA 0.683 5.159 4.320 0.260 0.000 0.290 70 A C 0.541 178.117 177.584 -0.014 0.000 1.101 70 A CA -0.272 51.726 52.037 -0.065 0.000 0.674 70 A CB 0.786 19.772 19.000 -0.023 0.000 1.277 70 A HN 1.651 nan 8.150 nan 0.000 0.419 71 G N 0.828 109.608 108.800 -0.033 0.000 2.531 71 G HA2 -0.231 3.885 3.960 0.260 0.000 0.274 71 G HA3 -0.231 3.885 3.960 0.260 0.000 0.274 71 G C -0.129 174.767 174.900 -0.007 0.000 1.159 71 G CA 0.427 45.522 45.100 -0.008 0.000 0.969 71 G HN 1.436 nan 8.290 nan 0.000 0.554 72 N N 2.237 120.949 118.700 0.020 0.000 2.671 72 N HA 0.539 5.435 4.740 0.260 0.000 0.303 72 N C 0.242 175.786 175.510 0.056 0.000 1.351 72 N CA 0.605 53.673 53.050 0.029 0.000 0.991 72 N CB 0.847 39.352 38.487 0.030 0.000 1.307 72 N HN 0.991 nan 8.380 nan 0.000 0.512 73 A N 0.917 123.784 122.820 0.078 0.000 2.320 73 A HA 0.465 4.941 4.320 0.260 0.000 0.287 73 A C -0.061 177.612 177.584 0.149 0.000 1.181 73 A CA -0.270 51.836 52.037 0.115 0.000 0.831 73 A CB 0.385 19.475 19.000 0.150 0.000 1.102 73 A HN 0.190 nan 8.150 nan 0.000 0.513 74 I N 5.486 126.097 120.570 0.067 0.000 2.371 74 I HA 0.304 4.630 4.170 0.260 0.000 0.282 74 I C -2.344 173.735 176.117 -0.063 0.000 1.031 74 I CA -2.851 58.467 61.300 0.030 0.000 1.180 74 I CB 1.157 39.171 38.000 0.023 0.000 1.336 74 I HN 0.377 nan 8.210 nan 0.000 0.467 75 P HA 0.302 nan 4.420 nan 0.000 0.287 75 P C -0.307 176.895 177.300 -0.164 0.000 1.281 75 P CA -0.054 62.897 63.100 -0.248 0.000 0.781 75 P CB 1.550 32.987 31.700 -0.439 0.000 0.903 76 S N 1.435 117.054 115.700 -0.135 0.000 2.855 76 S HA 0.423 5.049 4.470 0.260 0.000 0.308 76 S C 1.204 175.744 174.600 -0.101 0.000 1.077 76 S CA -0.050 58.092 58.200 -0.097 0.000 0.896 76 S CB 0.321 63.482 63.200 -0.065 0.000 1.339 76 S HN 0.346 nan 8.310 nan 0.000 0.602 77 S N 0.130 115.781 115.700 -0.082 0.000 2.503 77 S HA 0.071 4.697 4.470 0.260 0.000 0.217 77 S C 0.730 175.280 174.600 -0.084 0.000 0.999 77 S CA 0.646 58.793 58.200 -0.088 0.000 0.914 77 S CB -0.563 62.572 63.200 -0.110 0.000 0.782 77 S HN 0.830 nan 8.310 nan 0.000 0.520 78 D N 0.773 121.134 120.400 -0.064 0.000 2.454 78 D HA 0.106 4.902 4.640 0.260 0.000 0.214 78 D C 0.692 176.990 176.300 -0.002 0.000 1.088 78 D CA 0.068 54.046 54.000 -0.037 0.000 0.855 78 D CB -0.176 40.600 40.800 -0.040 0.000 1.025 78 D HN 0.684 nan 8.370 nan 0.000 0.502 79 Q N -0.480 119.310 119.800 -0.017 0.000 2.630 79 Q HA 0.500 4.996 4.340 0.260 0.000 0.295 79 Q C -1.451 174.514 176.000 -0.058 0.000 0.944 79 Q CA -0.988 54.818 55.803 0.005 0.000 0.766 79 Q CB 1.333 30.088 28.738 0.028 0.000 1.471 79 Q HN -0.008 nan 8.270 nan 0.000 0.416 80 I N 1.349 121.885 120.570 -0.057 0.000 2.382 80 I HA 0.402 4.728 4.170 0.260 0.000 0.285 80 I C -0.309 175.799 176.117 -0.015 0.000 1.007 80 I CA -0.672 60.560 61.300 -0.114 0.000 1.142 80 I CB 1.630 39.472 38.000 -0.262 0.000 1.289 80 I HN 0.549 nan 8.210 nan 0.000 0.453 81 R N 5.448 125.947 120.500 -0.002 0.000 2.309 81 R HA 0.229 4.725 4.340 0.260 0.000 0.331 81 R C 0.379 176.715 176.300 0.061 0.000 1.116 81 R CA -0.127 55.998 56.100 0.042 0.000 0.970 81 R CB 0.642 30.962 30.300 0.034 0.000 1.024 81 R HN 0.632 nan 8.270 nan 0.000 0.472 82 V N 3.382 123.351 119.914 0.092 0.000 2.323 82 V HA 0.019 4.295 4.120 0.260 0.000 0.244 82 V C 0.798 176.955 176.094 0.105 0.000 1.041 82 V CA 1.686 64.038 62.300 0.087 0.000 1.025 82 V CB -0.268 31.601 31.823 0.077 0.000 0.656 82 V HN 0.819 nan 8.190 nan 0.000 0.451 83 A N 0.429 123.350 122.820 0.167 0.000 2.385 83 A HA 0.764 5.239 4.320 0.260 0.000 0.290 83 A C -3.028 174.691 177.584 0.226 0.000 1.094 83 A CA -1.450 50.697 52.037 0.185 0.000 0.729 83 A CB 1.371 20.471 19.000 0.166 0.000 1.194 83 A HN 0.175 nan 8.150 nan 0.000 0.442 84 P HA 0.203 nan 4.420 nan 0.000 0.276 84 P C 0.713 178.055 177.300 0.070 0.000 1.261 84 P CA -0.312 62.835 63.100 0.077 0.000 0.800 84 P CB 0.687 32.417 31.700 0.049 0.000 1.066 85 S N -0.692 115.024 115.700 0.027 0.000 2.906 85 S HA 0.117 4.743 4.470 0.260 0.000 0.234 85 S C 0.451 175.060 174.600 0.015 0.000 0.973 85 S CA -0.069 58.138 58.200 0.013 0.000 1.036 85 S CB -1.443 61.751 63.200 -0.011 0.000 0.798 85 S HN 0.202 nan 8.310 nan 0.000 0.498 86 L N 0.596 121.834 121.223 0.024 0.000 2.387 86 L HA 0.452 4.948 4.340 0.260 0.000 0.266 86 L C 0.565 177.444 176.870 0.015 0.000 1.059 86 L CA -1.065 53.785 54.840 0.016 0.000 0.801 86 L CB 0.698 42.767 42.059 0.016 0.000 1.223 86 L HN 0.014 nan 8.230 nan 0.000 0.456 87 K N 0.622 121.023 120.400 0.003 0.000 2.350 87 K HA 0.108 4.584 4.320 0.260 0.000 0.279 87 K C 0.411 177.008 176.600 -0.005 0.000 1.027 87 K CA 0.336 56.618 56.287 -0.007 0.000 0.969 87 K CB 0.656 33.148 32.500 -0.013 0.000 0.954 87 K HN 0.781 nan 8.250 nan 0.000 0.474 88 S N 1.747 117.438 115.700 -0.015 0.000 3.524 88 S HA -0.176 4.450 4.470 0.260 0.000 0.377 88 S C -0.265 174.336 174.600 0.001 0.000 0.949 88 S CA 0.558 58.749 58.200 -0.014 0.000 1.264 88 S CB -1.163 62.026 63.200 -0.017 0.000 0.918 88 S HN 0.554 nan 8.310 nan 0.000 0.517 89 Q N 0.943 120.751 119.800 0.014 0.000 2.222 89 Q HA 0.651 5.147 4.340 0.260 0.000 0.252 89 Q C 0.400 176.417 176.000 0.027 0.000 0.926 89 Q CA -0.298 55.521 55.803 0.028 0.000 0.899 89 Q CB 1.457 30.225 28.738 0.050 0.000 1.250 89 Q HN 0.714 nan 8.270 nan 0.000 0.441 90 R N -0.158 120.360 120.500 0.031 0.000 2.533 90 R HA 0.745 5.241 4.340 0.260 0.000 0.288 90 R C -0.678 175.650 176.300 0.048 0.000 1.039 90 R CA -0.580 55.542 56.100 0.036 0.000 0.909 90 R CB 2.157 32.474 30.300 0.029 0.000 1.195 90 R HN 0.759 nan 8.270 nan 0.000 0.438 91 G N 0.531 109.371 108.800 0.066 0.000 2.706 91 G HA2 0.557 4.673 3.960 0.260 0.000 0.297 91 G HA3 0.557 4.673 3.960 0.260 0.000 0.297 91 G C -1.244 173.727 174.900 0.119 0.000 1.403 91 G CA -0.531 44.618 45.100 0.082 0.000 0.954 91 G HN 0.519 nan 8.290 nan 0.000 0.500 92 S N -1.052 114.738 115.700 0.151 0.000 2.556 92 S HA 0.794 5.420 4.470 0.260 0.000 0.271 92 S C -1.231 173.513 174.600 0.240 0.000 1.135 92 S CA -0.838 57.491 58.200 0.216 0.000 0.858 92 S CB 2.066 65.485 63.200 0.365 0.000 1.114 92 S HN 1.105 nan 8.310 nan 0.000 0.468 93 V N 1.379 121.416 119.914 0.206 0.000 2.482 93 V HA 0.591 4.867 4.120 0.260 0.000 0.295 93 V C -1.442 174.868 176.094 0.360 0.000 1.026 93 V CA -0.445 62.036 62.300 0.300 0.000 0.856 93 V CB 0.625 32.535 31.823 0.144 0.000 1.001 93 V HN 0.958 nan 8.190 nan 0.000 0.424 94 W N 1.635 123.119 121.300 0.307 0.000 2.799 94 W HA 0.670 5.494 4.660 0.273 0.000 0.349 94 W C 0.670 177.079 176.519 -0.183 0.000 1.100 94 W CA -0.679 56.720 57.345 0.089 0.000 1.174 94 W CB 1.669 31.060 29.460 -0.114 0.000 1.427 94 W HN 0.645 nan 8.180 nan 0.000 0.547 95 T N -1.169 113.141 114.554 -0.407 0.000 2.918 95 T HA 0.194 4.700 4.350 0.260 0.000 0.302 95 T C 0.689 175.316 174.700 -0.122 0.000 1.045 95 T CA -0.261 61.465 62.100 -0.622 0.000 1.114 95 T CB 1.228 69.819 68.868 -0.462 0.000 0.965 95 T HN 0.513 nan 8.240 nan 0.000 0.540 96 K N 0.545 120.885 120.400 -0.101 0.000 2.186 96 K HA 0.060 4.536 4.320 0.260 0.000 0.202 96 K C 1.252 177.904 176.600 0.086 0.000 1.052 96 K CA 0.886 57.169 56.287 -0.007 0.000 0.965 96 K CB 0.072 32.585 32.500 0.022 0.000 0.746 96 K HN 0.899 nan 8.250 nan 0.000 0.457 97 T N -1.393 113.222 114.554 0.101 0.000 2.930 97 T HA 0.340 4.846 4.350 0.260 0.000 0.290 97 T C -0.561 174.174 174.700 0.058 0.000 1.052 97 T CA -1.086 61.083 62.100 0.116 0.000 1.017 97 T CB 1.988 70.868 68.868 0.020 0.000 1.137 97 T HN -0.184 nan 8.240 nan 0.000 0.511 98 K N 1.179 121.447 120.400 -0.220 0.000 2.322 98 K HA 0.545 5.021 4.320 0.260 0.000 0.283 98 K C 0.169 176.590 176.600 -0.299 0.000 1.042 98 K CA -0.535 55.474 56.287 -0.463 0.000 0.958 98 K CB 0.978 33.165 32.500 -0.521 0.000 0.984 98 K HN 0.802 nan 8.250 nan 0.000 0.473 99 A N 1.997 124.477 122.820 -0.567 0.000 2.401 99 A HA 0.443 4.919 4.320 0.260 0.000 0.259 99 A C 0.044 177.184 177.584 -0.740 0.000 1.103 99 A CA -0.365 51.045 52.037 -1.045 0.000 0.789 99 A CB 0.475 18.620 19.000 -1.425 0.000 1.035 99 A HN 0.772 nan 8.150 nan 0.000 0.491 100 A N 2.793 125.148 122.820 -0.775 0.000 3.150 100 A HA 0.627 5.102 4.320 0.260 0.000 0.328 100 A C -0.944 176.568 177.584 -0.121 0.000 1.104 100 A CA -0.338 51.507 52.037 -0.319 0.000 0.937 100 A CB -0.399 18.516 19.000 -0.142 0.000 1.073 100 A HN 0.529 nan 8.150 nan 0.000 0.497 101 F N 0.033 120.058 119.950 0.125 0.000 2.458 101 F HA 0.399 5.080 4.527 0.257 0.000 0.336 101 F C 1.159 177.132 175.800 0.289 0.000 1.114 101 F CA -1.239 56.891 58.000 0.215 0.000 0.987 101 F CB 1.538 40.714 39.000 0.294 0.000 1.130 101 F HN 0.545 nan 8.300 nan 0.000 0.458 102 E N 1.093 121.537 120.200 0.406 0.000 2.107 102 E HA -0.051 4.455 4.350 0.260 0.000 0.191 102 E C -0.116 176.652 176.600 0.279 0.000 0.982 102 E CA 0.878 57.455 56.400 0.295 0.000 0.809 102 E CB 0.155 29.964 29.700 0.181 0.000 0.756 102 E HN 0.429 nan 8.360 nan 0.000 0.459 103 N N 0.156 119.014 118.700 0.263 0.000 2.238 103 N HA 0.250 5.145 4.740 0.260 0.000 0.302 103 N C -0.910 174.761 175.510 0.270 0.000 1.072 103 N CA -0.430 52.709 53.050 0.147 0.000 0.792 103 N CB 1.666 40.270 38.487 0.195 0.000 1.425 103 N HN 0.148 nan 8.380 nan 0.000 0.478 104 W N -0.029 121.414 121.300 0.238 0.000 3.025 104 W HA 0.601 5.411 4.660 0.250 0.000 0.343 104 W C -1.449 175.146 176.519 0.125 0.000 1.246 104 W CA -0.669 56.782 57.345 0.177 0.000 1.178 104 W CB 1.360 31.013 29.460 0.321 0.000 1.463 104 W HN 0.416 nan 8.180 nan 0.000 0.578 105 E N 1.480 122.010 120.200 0.549 0.000 2.304 105 E HA 0.474 4.980 4.350 0.260 0.000 0.277 105 E C -1.699 175.101 176.600 0.332 0.000 0.898 105 E CA -0.708 55.912 56.400 0.366 0.000 0.764 105 E CB 2.924 32.675 29.700 0.085 0.000 1.216 105 E HN 0.527 nan 8.360 nan 0.000 0.419 106 V N 0.682 120.720 119.914 0.207 0.000 2.540 106 V HA 0.647 4.923 4.120 0.260 0.000 0.302 106 V C -0.814 175.200 176.094 -0.133 0.000 1.035 106 V CA -0.705 61.534 62.300 -0.102 0.000 0.873 106 V CB 1.671 33.214 31.823 -0.465 0.000 0.992 106 V HN 0.676 nan 8.190 nan 0.000 0.428 107 E N 3.475 123.595 120.200 -0.133 0.000 2.145 107 E HA 0.659 5.165 4.350 0.260 0.000 0.270 107 E C -1.310 175.170 176.600 -0.201 0.000 0.906 107 E CA -0.748 55.605 56.400 -0.078 0.000 0.761 107 E CB 2.516 32.261 29.700 0.074 0.000 1.116 107 E HN 0.647 nan 8.360 nan 0.000 0.408 108 V N 2.865 122.683 119.914 -0.161 0.000 2.448 108 V HA 0.341 4.616 4.120 0.260 0.000 0.295 108 V C -0.131 176.000 176.094 0.061 0.000 1.025 108 V CA -0.649 61.561 62.300 -0.151 0.000 0.859 108 V CB 1.889 33.600 31.823 -0.186 0.000 0.988 108 V HN 0.672 nan 8.190 nan 0.000 0.431 109 T N 6.417 121.008 114.554 0.062 0.000 2.779 109 T HA 0.799 5.305 4.350 0.260 0.000 0.280 109 T C -0.681 174.106 174.700 0.145 0.000 0.987 109 T CA -0.211 61.916 62.100 0.044 0.000 0.966 109 T CB 0.727 69.597 68.868 0.003 0.000 0.933 109 T HN 0.613 nan 8.240 nan 0.000 0.442 110 F N 0.063 119.973 119.950 -0.066 0.000 2.686 110 F HA 0.764 5.464 4.527 0.288 0.000 0.311 110 F C -1.184 174.599 175.800 -0.028 0.000 1.128 110 F CA -1.518 56.451 58.000 -0.052 0.000 0.946 110 F CB 1.541 40.475 39.000 -0.109 0.000 1.336 110 F HN 0.239 nan 8.300 nan 0.000 0.457 111 R N 1.655 122.278 120.500 0.207 0.000 2.480 111 R HA 0.720 5.216 4.340 0.260 0.000 0.306 111 R C -1.841 174.613 176.300 0.256 0.000 0.958 111 R CA -1.181 54.992 56.100 0.122 0.000 0.861 111 R CB 2.554 32.882 30.300 0.046 0.000 1.171 111 R HN 0.614 nan 8.270 nan 0.000 0.445 112 V N 2.970 123.047 119.914 0.271 0.000 2.357 112 V HA 0.344 4.619 4.120 0.260 0.000 0.284 112 V C -0.292 175.839 176.094 0.061 0.000 1.018 112 V CA -0.489 61.933 62.300 0.204 0.000 0.841 112 V CB 1.739 33.830 31.823 0.447 0.000 0.991 112 V HN 0.776 nan 8.190 nan 0.000 0.437 113 T N 3.187 117.722 114.554 -0.030 0.000 2.824 113 T HA 0.793 5.299 4.350 0.260 0.000 0.282 113 T C 0.165 174.830 174.700 -0.058 0.000 0.993 113 T CA -0.625 61.452 62.100 -0.038 0.000 0.967 113 T CB 1.813 70.660 68.868 -0.035 0.000 0.960 113 T HN 0.951 nan 8.240 nan 0.000 0.441 114 G N 0.999 109.777 108.800 -0.037 0.000 2.753 114 G HA2 0.398 4.514 3.960 0.260 0.000 0.297 114 G HA3 0.398 4.514 3.960 0.260 0.000 0.297 114 G C 0.303 175.193 174.900 -0.016 0.000 1.430 114 G CA -0.947 44.136 45.100 -0.028 0.000 1.040 114 G HN 0.596 nan 8.290 nan 0.000 0.530 115 R N 0.353 120.845 120.500 -0.013 0.000 2.249 115 R HA -0.031 4.464 4.340 0.260 0.000 0.230 115 R C 1.470 177.769 176.300 -0.001 0.000 1.121 115 R CA 1.132 57.227 56.100 -0.008 0.000 0.997 115 R CB 0.160 30.456 30.300 -0.006 0.000 0.867 115 R HN 0.490 nan 8.270 nan 0.000 0.465 116 G N -0.777 108.026 108.800 0.005 0.000 2.820 116 G HA2 0.277 4.393 3.960 0.260 0.000 0.291 116 G HA3 0.277 4.393 3.960 0.260 0.000 0.291 116 G C -0.130 174.778 174.900 0.013 0.000 1.323 116 G CA -0.634 44.473 45.100 0.013 0.000 1.055 116 G HN 0.007 nan 8.290 nan 0.000 0.520 117 R N -1.603 118.909 120.500 0.020 0.000 2.312 117 R HA 0.337 4.833 4.340 0.260 0.000 0.205 117 R C 0.073 176.389 176.300 0.027 0.000 0.904 117 R CA 0.168 56.278 56.100 0.017 0.000 1.052 117 R CB -0.033 30.277 30.300 0.016 0.000 1.014 117 R HN 0.422 nan 8.270 nan 0.000 0.503 118 I N 0.027 120.628 120.570 0.052 0.000 2.466 118 I HA 0.449 4.775 4.170 0.260 0.000 0.289 118 I C 0.182 176.369 176.117 0.116 0.000 1.026 118 I CA -0.930 60.428 61.300 0.095 0.000 1.078 118 I CB 2.156 40.237 38.000 0.134 0.000 1.249 118 I HN -0.035 nan 8.210 nan 0.000 0.429 119 G N 3.797 112.681 108.800 0.141 0.000 3.013 119 G HA2 0.939 5.055 3.960 0.260 0.000 0.278 119 G HA3 0.939 5.055 3.960 0.260 0.000 0.278 119 G C -1.649 173.387 174.900 0.227 0.000 1.353 119 G CA -0.826 44.357 45.100 0.139 0.000 1.043 119 G HN 0.843 nan 8.290 nan 0.000 0.523 120 A N -0.929 121.994 122.820 0.172 0.000 2.594 120 A HA 0.656 5.132 4.320 0.260 0.000 0.296 120 A C -0.448 177.278 177.584 0.237 0.000 1.061 120 A CA -0.374 51.753 52.037 0.150 0.000 0.689 120 A CB 1.500 20.365 19.000 -0.225 0.000 1.280 120 A HN 0.421 nan 8.150 nan 0.000 0.406 121 D N 0.098 120.646 120.400 0.247 0.000 2.394 121 D HA 0.420 5.215 4.640 0.260 0.000 0.226 121 D C 0.981 177.569 176.300 0.479 0.000 0.990 121 D CA 1.935 56.056 54.000 0.202 0.000 0.902 121 D CB 1.193 41.948 40.800 -0.075 0.000 1.038 121 D HN 1.304 nan 8.370 nan 0.000 0.499 122 G N 0.253 109.327 108.800 0.457 0.000 2.350 122 G HA2 0.241 4.357 3.960 0.260 0.000 0.282 122 G HA3 0.241 4.357 3.960 0.260 0.000 0.282 122 G C -2.123 172.850 174.900 0.122 0.000 1.314 122 G CA -0.525 44.889 45.100 0.525 0.000 0.915 122 G HN 0.178 nan 8.290 nan 0.000 0.499 123 L N -0.328 120.855 121.223 -0.066 0.000 2.381 123 L HA 0.949 5.445 4.340 0.260 0.000 0.268 123 L C -0.038 176.608 176.870 -0.374 0.000 0.997 123 L CA -0.506 54.172 54.840 -0.270 0.000 0.818 123 L CB 1.925 43.737 42.059 -0.413 0.000 1.310 123 L HN 1.714 nan 8.230 nan 0.000 0.416 124 A N 5.505 128.139 122.820 -0.309 0.000 2.355 124 A HA 0.783 5.258 4.320 0.260 0.000 0.317 124 A C -0.976 176.354 177.584 -0.423 0.000 1.094 124 A CA -0.549 51.248 52.037 -0.400 0.000 0.764 124 A CB 0.961 19.657 19.000 -0.507 0.000 1.230 124 A HN 0.687 nan 8.150 nan 0.000 0.448 125 I N 1.419 121.729 120.570 -0.434 0.000 2.404 125 I HA 0.442 4.768 4.170 0.260 0.000 0.293 125 I C -1.123 174.747 176.117 -0.412 0.000 0.992 125 I CA -0.265 60.895 61.300 -0.234 0.000 1.149 125 I CB 1.439 39.449 38.000 0.016 0.000 1.315 125 I HN 0.729 nan 8.210 nan 0.000 0.446 126 W N 5.704 126.967 121.300 -0.060 0.000 2.736 126 W HA 0.469 5.296 4.660 0.278 0.000 0.335 126 W C -0.996 175.557 176.519 0.057 0.000 1.059 126 W CA -0.769 56.515 57.345 -0.101 0.000 1.226 126 W CB 1.183 30.422 29.460 -0.369 0.000 1.416 126 W HN 0.257 nan 8.180 nan 0.000 0.505 127 Y N 2.493 122.919 120.300 0.210 0.000 2.326 127 Y HA 0.764 5.468 4.550 0.257 0.000 0.329 127 Y C -0.635 175.366 175.900 0.168 0.000 0.973 127 Y CA -0.990 57.093 58.100 -0.029 0.000 1.162 127 Y CB 0.658 38.978 38.460 -0.233 0.000 1.147 127 Y HN 0.564 nan 8.280 nan 0.000 0.456 128 A N 4.815 127.459 122.820 -0.293 0.000 2.566 128 A HA 0.374 4.850 4.320 0.260 0.000 0.292 128 A C 0.404 177.800 177.584 -0.314 0.000 1.112 128 A CA -0.523 51.459 52.037 -0.092 0.000 0.707 128 A CB 1.528 20.675 19.000 0.245 0.000 1.302 128 A HN 0.819 nan 8.150 nan 0.000 0.409 129 E N 0.492 120.576 120.200 -0.193 0.000 2.051 129 E HA -0.128 4.378 4.350 0.260 0.000 0.192 129 E C -0.129 176.402 176.600 -0.115 0.000 0.991 129 E CA 0.941 57.222 56.400 -0.199 0.000 0.799 129 E CB -0.006 29.624 29.700 -0.117 0.000 0.748 129 E HN 0.636 nan 8.360 nan 0.000 0.449 130 N N 0.883 119.519 118.700 -0.107 0.000 2.384 130 N HA 0.130 5.026 4.740 0.260 0.000 0.301 130 N C -1.000 174.228 175.510 -0.470 0.000 1.133 130 N CA -0.334 52.623 53.050 -0.155 0.000 0.853 130 N CB 1.559 39.922 38.487 -0.206 0.000 1.241 130 N HN 0.087 nan 8.380 nan 0.000 0.502 131 Q N -0.005 119.353 119.800 -0.737 0.000 2.286 131 Q HA 0.185 4.681 4.340 0.260 0.000 0.290 131 Q C 0.618 175.791 176.000 -1.378 0.000 1.049 131 Q CA 0.200 55.171 55.803 -1.387 0.000 0.923 131 Q CB 0.428 28.517 28.738 -1.081 0.000 1.183 131 Q HN 0.663 nan 8.270 nan 0.000 0.383 132 G N 3.449 110.960 108.800 -2.149 0.000 3.964 132 G HA2 0.234 4.350 3.960 0.260 0.000 0.289 132 G HA3 0.234 4.350 3.960 0.260 0.000 0.289 132 G C 0.665 175.109 174.900 -0.760 0.000 1.176 132 G CA -0.279 44.157 45.100 -1.106 0.000 1.553 132 G HN 0.647 nan 8.290 nan 0.000 0.588 133 L N -0.568 120.274 121.223 -0.635 0.000 2.012 133 L HA 0.021 4.517 4.340 0.260 0.000 0.210 133 L C 1.305 178.113 176.870 -0.104 0.000 1.073 133 L CA 1.325 55.977 54.840 -0.312 0.000 0.748 133 L CB 0.078 41.983 42.059 -0.257 0.000 0.891 133 L HN 0.399 nan 8.230 nan 0.000 0.431 134 E N -1.988 118.141 120.200 -0.118 0.000 2.367 134 E HA 0.595 5.101 4.350 0.260 0.000 0.273 134 E C -0.563 176.011 176.600 -0.042 0.000 0.903 134 E CA 0.029 56.402 56.400 -0.046 0.000 0.764 134 E CB 2.233 31.905 29.700 -0.045 0.000 1.252 134 E HN 0.098 nan 8.360 nan 0.000 0.446 135 G N 1.708 110.508 108.800 -0.000 0.000 2.356 135 G HA2 0.121 4.237 3.960 0.260 0.000 0.288 135 G HA3 0.121 4.237 3.960 0.260 0.000 0.288 135 G C -2.603 172.328 174.900 0.052 0.000 1.302 135 G CA -0.397 44.716 45.100 0.021 0.000 0.887 135 G HN 0.403 nan 8.290 nan 0.000 0.521 136 P HA 0.253 nan 4.420 nan 0.000 0.261 136 P C 0.284 177.646 177.300 0.103 0.000 1.268 136 P CA 0.168 63.327 63.100 0.097 0.000 0.833 136 P CB 0.652 32.425 31.700 0.122 0.000 1.231 137 V N 1.917 121.905 119.914 0.122 0.000 2.284 137 V HA 0.219 4.495 4.120 0.260 0.000 0.260 137 V C 0.279 176.463 176.094 0.149 0.000 1.084 137 V CA -0.454 61.910 62.300 0.107 0.000 0.894 137 V CB -1.839 30.137 31.823 0.255 0.000 1.119 137 V HN 0.043 nan 8.190 nan 0.000 0.484 138 F N 3.613 123.485 119.950 -0.131 0.000 3.056 138 F HA -0.244 4.448 4.527 0.274 0.000 0.266 138 F C 1.647 177.443 175.800 -0.006 0.000 0.957 138 F CA 1.293 59.212 58.000 -0.136 0.000 0.894 138 F CB -1.347 37.451 39.000 -0.336 0.000 0.832 138 F HN 0.775 nan 8.300 nan 0.000 0.745 139 G N -1.153 107.720 108.800 0.121 0.000 2.195 139 G HA2 -0.061 4.055 3.960 0.260 0.000 0.224 139 G HA3 -0.061 4.055 3.960 0.260 0.000 0.224 139 G C 0.194 175.171 174.900 0.129 0.000 0.990 139 G CA 0.255 45.425 45.100 0.117 0.000 0.639 139 G HN 1.356 nan 8.290 nan 0.000 0.514 140 S N -0.746 115.037 115.700 0.139 0.000 2.732 140 S HA 0.880 5.506 4.470 0.260 0.000 0.293 140 S C 0.273 174.854 174.600 -0.031 0.000 1.159 140 S CA 0.248 58.470 58.200 0.038 0.000 0.847 140 S CB 1.549 64.763 63.200 0.023 0.000 1.169 140 S HN 1.939 nan 8.310 nan 0.000 0.501 141 A N 0.961 123.699 122.820 -0.137 0.000 2.565 141 A HA 0.316 4.792 4.320 0.260 0.000 0.237 141 A C 0.341 177.966 177.584 0.069 0.000 1.053 141 A CA 0.213 52.204 52.037 -0.077 0.000 0.755 141 A CB -0.630 18.272 19.000 -0.165 0.000 0.980 141 A HN 0.787 nan 8.150 nan 0.000 0.506 142 D N 0.545 121.046 120.400 0.167 0.000 2.393 142 D HA 0.299 5.095 4.640 0.260 0.000 0.246 142 D C 0.850 177.289 176.300 0.232 0.000 1.275 142 D CA -0.000 54.194 54.000 0.323 0.000 0.979 142 D CB 0.160 41.111 40.800 0.252 0.000 1.101 142 D HN 0.604 nan 8.370 nan 0.000 0.505 143 L N -0.762 120.522 121.223 0.101 0.000 3.739 143 L HA -0.218 4.278 4.340 0.260 0.000 0.442 143 L C -0.377 176.454 176.870 -0.065 0.000 1.241 143 L CA 0.001 54.752 54.840 -0.148 0.000 0.819 143 L CB -1.985 39.955 42.059 -0.199 0.000 1.679 143 L HN 0.411 nan 8.230 nan 0.000 0.889 144 W N -0.330 120.978 121.300 0.014 0.000 2.184 144 W HA 0.506 5.326 4.660 0.268 0.000 0.338 144 W C 0.547 177.077 176.519 0.019 0.000 1.257 144 W CA -0.848 56.493 57.345 -0.006 0.000 1.243 144 W CB 0.198 29.692 29.460 0.056 0.000 1.122 144 W HN 0.125 nan 8.180 nan 0.000 0.585 145 N N 2.038 120.795 118.700 0.096 0.000 2.589 145 N HA 0.504 5.400 4.740 0.260 0.000 0.232 145 N C 0.010 175.621 175.510 0.169 0.000 1.015 145 N CA 0.642 53.705 53.050 0.022 0.000 0.931 145 N CB 0.533 39.005 38.487 -0.025 0.000 1.150 145 N HN 0.946 nan 8.380 nan 0.000 0.512 146 G N 0.359 109.323 108.800 0.274 0.000 2.470 146 G HA2 0.120 4.236 3.960 0.260 0.000 0.145 146 G HA3 0.120 4.236 3.960 0.260 0.000 0.145 146 G C -1.856 173.395 174.900 0.585 0.000 1.223 146 G CA -0.062 45.268 45.100 0.383 0.000 1.058 146 G HN 0.523 nan 8.290 nan 0.000 0.469 147 V N 0.671 120.923 119.914 0.562 0.000 2.735 147 V HA 0.900 5.176 4.120 0.260 0.000 0.310 147 V C 0.224 176.436 176.094 0.197 0.000 1.061 147 V CA 0.589 63.150 62.300 0.434 0.000 0.913 147 V CB 1.577 33.559 31.823 0.267 0.000 1.005 147 V HN 2.016 nan 8.190 nan 0.000 0.428 148 G N 5.462 114.140 108.800 -0.203 0.000 2.542 148 G HA2 0.698 4.814 3.960 0.260 0.000 0.311 148 G HA3 0.698 4.814 3.960 0.260 0.000 0.311 148 G C -1.671 172.618 174.900 -1.018 0.000 1.298 148 G CA -0.605 43.894 45.100 -1.002 0.000 0.973 148 G HN 0.651 nan 8.290 nan 0.000 0.487 149 I N 1.895 121.958 120.570 -0.845 0.000 2.382 149 I HA 0.392 4.717 4.170 0.260 0.000 0.285 149 I C -1.048 174.724 176.117 -0.575 0.000 1.007 149 I CA -0.523 60.394 61.300 -0.638 0.000 1.142 149 I CB 1.282 39.100 38.000 -0.303 0.000 1.289 149 I HN 0.164 nan 8.210 nan 0.000 0.453 150 F N 5.970 125.530 119.950 -0.650 0.000 2.415 150 F HA 0.458 5.132 4.527 0.246 0.000 0.348 150 F C -0.200 175.171 175.800 -0.715 0.000 1.119 150 F CA -1.321 56.220 58.000 -0.764 0.000 1.069 150 F CB 0.664 39.201 39.000 -0.773 0.000 1.124 150 F HN 0.176 nan 8.300 nan 0.000 0.472 151 F N 2.310 121.981 119.950 -0.465 0.000 2.309 151 F HA 0.207 4.808 4.527 0.123 0.000 0.366 151 F C 0.448 176.209 175.800 -0.065 0.000 1.104 151 F CA -0.786 56.902 58.000 -0.519 0.000 1.179 151 F CB 0.317 38.680 39.000 -1.062 0.000 1.437 151 F HN 0.288 nan 8.300 nan 0.000 0.528 152 D N 1.567 122.195 120.400 0.381 0.000 2.412 152 D HA 0.107 4.903 4.640 0.260 0.000 0.224 152 D C 0.896 177.572 176.300 0.625 0.000 1.093 152 D CA 0.080 54.405 54.000 0.541 0.000 0.850 152 D CB 1.316 42.399 40.800 0.471 0.000 1.046 152 D HN 0.473 nan 8.370 nan 0.000 0.507 153 S N 3.158 119.249 115.700 0.651 0.000 2.503 153 S HA 0.079 4.705 4.470 0.260 0.000 0.217 153 S C 0.559 175.361 174.600 0.338 0.000 0.999 153 S CA -0.366 58.051 58.200 0.361 0.000 0.914 153 S CB 0.069 63.453 63.200 0.307 0.000 0.782 153 S HN 0.334 nan 8.310 nan 0.000 0.520 154 F N 3.113 123.206 119.950 0.239 0.000 2.411 154 F HA 0.498 5.177 4.527 0.253 0.000 0.352 154 F C -0.454 175.429 175.800 0.139 0.000 1.123 154 F CA -1.532 56.559 58.000 0.153 0.000 1.044 154 F CB 1.405 40.478 39.000 0.121 0.000 1.135 154 F HN -0.072 nan 8.300 nan 0.000 0.461 155 D N 4.552 124.536 120.400 -0.692 0.000 2.470 155 D HA 0.097 4.893 4.640 0.260 0.000 0.226 155 D C 0.474 176.442 176.300 -0.553 0.000 1.196 155 D CA 0.341 54.076 54.000 -0.441 0.000 0.979 155 D CB -0.047 40.563 40.800 -0.317 0.000 1.059 155 D HN 0.636 nan 8.370 nan 0.000 0.515 156 N N 1.141 119.700 118.700 -0.236 0.000 2.300 156 N HA -0.094 4.802 4.740 0.260 0.000 0.179 156 N C 0.685 176.162 175.510 -0.055 0.000 1.016 156 N CA 0.792 53.790 53.050 -0.086 0.000 0.876 156 N CB 0.305 38.854 38.487 0.103 0.000 0.979 156 N HN 0.395 nan 8.380 nan 0.000 0.432 157 D N -0.870 119.506 120.400 -0.040 0.000 2.328 157 D HA 0.147 4.943 4.640 0.260 0.000 0.221 157 D C 0.992 177.270 176.300 -0.036 0.000 1.072 157 D CA -0.056 53.934 54.000 -0.018 0.000 0.850 157 D CB -0.534 40.274 40.800 0.012 0.000 0.922 157 D HN 0.118 nan 8.370 nan 0.000 0.516 158 G N 1.281 110.033 108.800 -0.080 0.000 2.258 158 G HA2 -0.379 3.736 3.960 0.260 0.000 0.274 158 G HA3 -0.379 3.736 3.960 0.260 0.000 0.274 158 G C 0.869 175.744 174.900 -0.042 0.000 1.021 158 G CA 0.477 45.533 45.100 -0.073 0.000 0.798 158 G HN 0.433 nan 8.290 nan 0.000 0.507 159 K N 0.181 120.562 120.400 -0.031 0.000 2.505 159 K HA 0.060 4.535 4.320 0.260 0.000 0.192 159 K C 1.058 177.653 176.600 -0.008 0.000 1.025 159 K CA 0.382 56.664 56.287 -0.009 0.000 1.086 159 K CB 0.035 32.540 32.500 0.008 0.000 0.840 159 K HN 0.425 nan 8.250 nan 0.000 0.514 160 K N 1.085 121.470 120.400 -0.024 0.000 3.117 160 K HA -0.140 4.336 4.320 0.260 0.000 0.269 160 K C -0.444 176.156 176.600 -0.000 0.000 1.098 160 K CA 0.964 57.241 56.287 -0.017 0.000 0.785 160 K CB -2.198 30.297 32.500 -0.007 0.000 1.242 160 K HN 0.443 nan 8.250 nan 0.000 0.491 161 N N 0.501 119.204 118.700 0.005 0.000 2.642 161 N HA 0.222 5.118 4.740 0.260 0.000 0.308 161 N C -0.925 174.613 175.510 0.047 0.000 1.914 161 N CA -0.595 52.473 53.050 0.030 0.000 0.893 161 N CB 0.370 38.880 38.487 0.038 0.000 1.322 161 N HN 0.117 nan 8.380 nan 0.000 0.490 162 N N -0.164 118.557 118.700 0.034 0.000 2.494 162 N HA 0.528 5.424 4.740 0.260 0.000 0.270 162 N C -2.942 172.573 175.510 0.010 0.000 1.285 162 N CA -1.056 52.024 53.050 0.050 0.000 0.812 162 N CB 1.362 39.873 38.487 0.040 0.000 1.557 162 N HN 0.004 nan 8.380 nan 0.000 0.487 163 P HA 0.348 nan 4.420 nan 0.000 0.266 163 P C -1.323 176.073 177.300 0.159 0.000 1.195 163 P CA -0.142 62.944 63.100 -0.022 0.000 0.768 163 P CB 0.572 31.970 31.700 -0.504 0.000 0.838 164 A N 2.559 125.575 122.820 0.326 0.000 2.515 164 A HA 0.768 5.244 4.320 0.260 0.000 0.296 164 A C -1.114 176.618 177.584 0.246 0.000 1.094 164 A CA -0.656 51.533 52.037 0.253 0.000 0.718 164 A CB 1.090 20.189 19.000 0.165 0.000 1.307 164 A HN 0.440 nan 8.150 nan 0.000 0.408 165 I N 1.155 121.748 120.570 0.039 0.000 2.418 165 I HA 0.549 4.875 4.170 0.260 0.000 0.287 165 I C -0.601 175.389 176.117 -0.213 0.000 1.008 165 I CA -0.911 60.234 61.300 -0.257 0.000 1.104 165 I CB 1.848 39.541 38.000 -0.511 0.000 1.264 165 I HN 0.429 nan 8.210 nan 0.000 0.438 166 V N 7.778 127.557 119.914 -0.225 0.000 2.656 166 V HA 0.581 4.857 4.120 0.260 0.000 0.307 166 V C -0.660 175.268 176.094 -0.278 0.000 1.051 166 V CA -0.452 61.763 62.300 -0.141 0.000 0.893 166 V CB 2.016 33.866 31.823 0.044 0.000 0.999 166 V HN 0.576 nan 8.190 nan 0.000 0.426 167 I N 7.474 127.918 120.570 -0.210 0.000 2.315 167 I HA 0.467 4.793 4.170 0.260 0.000 0.291 167 I C -0.402 175.633 176.117 -0.137 0.000 1.006 167 I CA -0.159 61.007 61.300 -0.222 0.000 1.265 167 I CB 1.242 39.166 38.000 -0.127 0.000 1.387 167 I HN 0.476 nan 8.210 nan 0.000 0.475 168 I N 6.008 126.464 120.570 -0.191 0.000 2.439 168 I HA 0.365 4.691 4.170 0.260 0.000 0.283 168 I C 0.557 176.817 176.117 0.238 0.000 1.023 168 I CA -0.445 60.879 61.300 0.039 0.000 1.100 168 I CB 1.680 39.751 38.000 0.119 0.000 1.238 168 I HN 0.589 nan 8.210 nan 0.000 0.445 169 G N 4.178 113.088 108.800 0.184 0.000 2.448 169 G HA2 0.377 4.493 3.960 0.260 0.000 0.285 169 G HA3 0.377 4.493 3.960 0.260 0.000 0.285 169 G C -0.738 174.199 174.900 0.062 0.000 1.176 169 G CA -0.179 45.037 45.100 0.193 0.000 0.852 169 G HN 0.542 nan 8.290 nan 0.000 0.530 170 N N -0.634 118.017 118.700 -0.081 0.000 2.396 170 N HA 0.174 5.070 4.740 0.260 0.000 0.275 170 N C -0.286 175.055 175.510 -0.283 0.000 1.218 170 N CA -0.733 52.049 53.050 -0.446 0.000 0.812 170 N CB 1.942 39.562 38.487 -1.446 0.000 1.592 170 N HN 0.453 nan 8.380 nan 0.000 0.480 171 N N 0.469 119.021 118.700 -0.247 0.000 2.235 171 N HA 0.266 5.162 4.740 0.260 0.000 0.231 171 N C 0.782 176.199 175.510 -0.155 0.000 1.177 171 N CA 0.275 53.237 53.050 -0.145 0.000 0.874 171 N CB 0.546 38.978 38.487 -0.091 0.000 1.097 171 N HN 0.761 nan 8.380 nan 0.000 0.518 172 G N -0.278 108.385 108.800 -0.228 0.000 2.157 172 G HA2 -0.279 3.837 3.960 0.260 0.000 0.239 172 G HA3 -0.279 3.837 3.960 0.260 0.000 0.239 172 G C 0.559 175.343 174.900 -0.193 0.000 0.982 172 G CA 0.425 45.415 45.100 -0.183 0.000 0.650 172 G HN 0.422 nan 8.290 nan 0.000 0.527 173 Q N -1.058 118.609 119.800 -0.221 0.000 2.254 173 Q HA 0.351 4.847 4.340 0.260 0.000 0.259 173 Q C 0.754 176.618 176.000 -0.226 0.000 0.815 173 Q CA 0.057 55.748 55.803 -0.187 0.000 0.961 173 Q CB 1.241 29.912 28.738 -0.113 0.000 1.140 173 Q HN 0.595 nan 8.270 nan 0.000 0.502 174 I N 2.181 122.598 120.570 -0.254 0.000 2.365 174 I HA 0.138 4.464 4.170 0.260 0.000 0.291 174 I C 0.091 176.067 176.117 -0.234 0.000 1.004 174 I CA -0.526 60.663 61.300 -0.185 0.000 1.311 174 I CB 0.846 38.765 38.000 -0.135 0.000 1.401 174 I HN 0.027 nan 8.210 nan 0.000 0.491 175 H N 5.256 124.324 119.070 -0.003 0.000 2.646 175 H HA 0.044 4.756 4.556 0.259 0.000 0.325 175 H C -0.641 174.771 175.328 0.139 0.000 1.075 175 H CA -0.399 55.685 56.048 0.061 0.000 1.421 175 H CB 0.767 30.547 29.762 0.029 0.000 1.461 175 H HN 0.472 nan 8.280 nan 0.000 0.525 176 Y N 2.789 123.240 120.300 0.250 0.000 2.721 176 Y HA -0.124 4.582 4.550 0.261 0.000 0.329 176 Y C 0.242 176.232 175.900 0.150 0.000 1.211 176 Y CA -0.244 58.050 58.100 0.323 0.000 1.512 176 Y CB 0.106 38.868 38.460 0.504 0.000 1.249 176 Y HN 0.532 nan 8.280 nan 0.000 0.549 177 D N 5.342 125.504 120.400 -0.396 0.000 2.468 177 D HA 0.047 4.843 4.640 0.260 0.000 0.218 177 D C 0.653 176.556 176.300 -0.661 0.000 1.155 177 D CA -0.217 53.551 54.000 -0.386 0.000 0.924 177 D CB -0.102 40.626 40.800 -0.121 0.000 1.029 177 D HN 0.677 nan 8.370 nan 0.000 0.515 178 H N 1.758 120.456 119.070 -0.619 0.000 2.535 178 H HA 0.053 4.763 4.556 0.258 0.000 0.273 178 H C 0.991 176.278 175.328 -0.069 0.000 0.983 178 H CA 0.468 56.307 56.048 -0.349 0.000 1.238 178 H CB -0.077 29.740 29.762 0.092 0.000 1.412 178 H HN 0.317 nan 8.280 nan 0.000 0.562 179 Q N 0.545 120.507 119.800 0.271 0.000 2.378 179 Q HA 0.032 4.527 4.340 0.260 0.000 0.205 179 Q C 0.423 176.461 176.000 0.064 0.000 0.954 179 Q CA 0.458 56.315 55.803 0.089 0.000 0.901 179 Q CB 0.165 28.951 28.738 0.079 0.000 0.981 179 Q HN 0.475 nan 8.270 nan 0.000 0.483 180 N N 1.014 119.748 118.700 0.056 0.000 2.275 180 N HA 0.016 4.912 4.740 0.260 0.000 0.236 180 N C -0.824 174.741 175.510 0.091 0.000 1.154 180 N CA -0.006 53.077 53.050 0.055 0.000 0.866 180 N CB 0.634 39.147 38.487 0.042 0.000 1.093 180 N HN -0.024 nan 8.380 nan 0.000 0.515 181 D N 0.054 120.536 120.400 0.137 0.000 2.811 181 D HA -0.192 4.604 4.640 0.260 0.000 0.231 181 D C 1.072 177.564 176.300 0.321 0.000 1.157 181 D CA 1.364 55.531 54.000 0.277 0.000 0.716 181 D CB -1.358 39.584 40.800 0.236 0.000 1.077 181 D HN 0.510 nan 8.370 nan 0.000 0.428 182 G N -0.874 108.041 108.800 0.192 0.000 2.175 182 G HA2 -0.336 3.780 3.960 0.260 0.000 0.265 182 G HA3 -0.336 3.780 3.960 0.260 0.000 0.265 182 G C 1.342 176.362 174.900 0.200 0.000 0.979 182 G CA 1.073 46.331 45.100 0.264 0.000 0.663 182 G HN 1.067 nan 8.290 nan 0.000 0.533 183 A N 0.359 123.266 122.820 0.145 0.000 2.076 183 A HA 0.150 4.626 4.320 0.260 0.000 0.220 183 A C 2.531 180.167 177.584 0.087 0.000 1.160 183 A CA 2.556 54.658 52.037 0.108 0.000 0.653 183 A CB -0.554 18.497 19.000 0.086 0.000 0.801 183 A HN 1.632 nan 8.150 nan 0.000 0.455 184 S N -1.688 114.061 115.700 0.081 0.000 2.562 184 S HA 0.050 4.676 4.470 0.260 0.000 0.221 184 S C 1.322 175.968 174.600 0.075 0.000 0.975 184 S CA 0.788 59.027 58.200 0.065 0.000 0.918 184 S CB 0.069 63.299 63.200 0.051 0.000 0.772 184 S HN 0.712 nan 8.310 nan 0.000 0.531 185 Q N 0.189 120.053 119.800 0.105 0.000 2.179 185 Q HA 0.465 4.961 4.340 0.260 0.000 0.244 185 Q C 0.239 176.310 176.000 0.119 0.000 0.808 185 Q CA 0.050 55.925 55.803 0.118 0.000 0.955 185 Q CB 0.881 29.724 28.738 0.175 0.000 1.141 185 Q HN 0.551 nan 8.270 nan 0.000 0.485 186 A N 1.035 123.924 122.820 0.115 0.000 2.492 186 A HA 0.167 4.643 4.320 0.260 0.000 0.254 186 A C 0.766 178.386 177.584 0.059 0.000 1.091 186 A CA 0.009 52.100 52.037 0.089 0.000 0.768 186 A CB 0.169 19.221 19.000 0.087 0.000 1.028 186 A HN 0.375 nan 8.150 nan 0.000 0.498 187 L N 1.362 122.611 121.223 0.043 0.000 2.179 187 L HA 0.225 4.721 4.340 0.260 0.000 0.208 187 L C 1.174 178.061 176.870 0.028 0.000 1.096 187 L CA 1.253 56.115 54.840 0.037 0.000 0.779 187 L CB -0.294 41.788 42.059 0.038 0.000 0.922 187 L HN 0.848 nan 8.230 nan 0.000 0.443 188 A N -1.005 121.820 122.820 0.008 0.000 2.608 188 A HA 0.646 5.122 4.320 0.260 0.000 0.292 188 A C -0.910 176.655 177.584 -0.032 0.000 1.066 188 A CA -0.148 51.888 52.037 -0.002 0.000 0.676 188 A CB 1.451 20.447 19.000 -0.007 0.000 1.277 188 A HN 0.030 nan 8.150 nan 0.000 0.413 189 S N -1.006 114.677 115.700 -0.029 0.000 2.596 189 S HA 0.856 5.482 4.470 0.260 0.000 0.270 189 S C -0.361 174.215 174.600 -0.040 0.000 1.155 189 S CA -0.234 57.942 58.200 -0.041 0.000 0.827 189 S CB 0.883 64.087 63.200 0.006 0.000 1.130 189 S HN 2.600 nan 8.310 nan 0.000 0.467 190 c N -0.124 118.452 118.600 -0.039 0.000 3.318 190 c HA 0.775 5.500 4.570 0.260 0.000 0.322 190 c C -1.715 172.401 174.090 0.043 0.000 1.398 190 c CA -0.682 55.645 56.329 -0.004 0.000 1.339 190 c CB 1.187 43.673 42.510 -0.040 0.000 1.668 190 c HN 0.885 nan 8.230 nan 0.000 0.462 191 Q N 1.764 121.605 119.800 0.068 0.000 2.398 191 Q HA 0.535 5.031 4.340 0.260 0.000 0.251 191 Q C -0.797 175.278 176.000 0.125 0.000 0.999 191 Q CA 0.024 55.884 55.803 0.096 0.000 0.874 191 Q CB 1.374 30.159 28.738 0.078 0.000 1.215 191 Q HN 0.576 nan 8.270 nan 0.000 0.470 192 R N 1.689 122.302 120.500 0.187 0.000 2.532 192 R HA 0.225 4.721 4.340 0.260 0.000 0.297 192 R C -0.923 175.510 176.300 0.221 0.000 0.984 192 R CA -0.890 55.348 56.100 0.230 0.000 0.884 192 R CB 1.395 31.881 30.300 0.310 0.000 1.182 192 R HN 0.460 nan 8.270 nan 0.000 0.442 193 D N 3.449 123.919 120.400 0.116 0.000 2.383 193 D HA 0.028 4.824 4.640 0.260 0.000 0.245 193 D C 0.472 176.770 176.300 -0.003 0.000 1.263 193 D CA -0.310 53.671 54.000 -0.031 0.000 0.936 193 D CB 0.028 40.828 40.800 -0.000 0.000 1.053 193 D HN 0.478 nan 8.370 nan 0.000 0.507 194 F N 1.379 121.408 119.950 0.133 0.000 2.645 194 F HA 0.409 5.000 4.527 0.106 0.000 0.300 194 F C 0.485 176.330 175.800 0.075 0.000 1.115 194 F CA -0.914 57.154 58.000 0.112 0.000 1.355 194 F CB -0.071 39.111 39.000 0.303 0.000 1.026 194 F HN -0.107 nan 8.300 nan 0.000 0.536 195 R N 1.140 121.564 120.500 -0.127 0.000 2.532 195 R HA 0.278 4.773 4.340 0.260 0.000 0.295 195 R C -0.039 176.223 176.300 -0.063 0.000 0.968 195 R CA -0.855 55.209 56.100 -0.059 0.000 0.916 195 R CB 0.625 30.839 30.300 -0.143 0.000 1.124 195 R HN 0.132 nan 8.270 nan 0.000 0.463 196 N N 1.678 120.354 118.700 -0.041 0.000 2.725 196 N HA -0.172 4.724 4.740 0.260 0.000 0.251 196 N C -1.070 174.370 175.510 -0.116 0.000 1.031 196 N CA 1.164 54.174 53.050 -0.066 0.000 0.720 196 N CB -0.615 37.840 38.487 -0.052 0.000 0.930 196 N HN 0.470 nan 8.380 nan 0.000 0.543 197 K N -0.094 120.212 120.400 -0.158 0.000 2.118 197 K HA 0.283 4.759 4.320 0.260 0.000 0.267 197 K C -1.244 175.216 176.600 -0.233 0.000 0.991 197 K CA -1.564 54.563 56.287 -0.267 0.000 0.916 197 K CB 1.016 33.296 32.500 -0.365 0.000 1.041 197 K HN -0.148 nan 8.250 nan 0.000 0.455 198 P HA -0.130 nan 4.420 nan 0.000 0.216 198 P C -0.383 176.587 177.300 -0.549 0.000 1.150 198 P CA 1.536 64.419 63.100 -0.362 0.000 0.843 198 P CB 0.107 31.629 31.700 -0.296 0.000 0.787 199 Y N -2.799 117.416 120.300 -0.142 0.000 2.598 199 Y HA 0.455 5.152 4.550 0.245 0.000 0.340 199 Y C -2.161 173.636 175.900 -0.171 0.000 1.038 199 Y CA -3.243 54.780 58.100 -0.128 0.000 1.100 199 Y CB 0.013 38.409 38.460 -0.107 0.000 1.281 199 Y HN -0.338 nan 8.280 nan 0.000 0.488 200 P HA -0.015 nan 4.420 nan 0.000 0.262 200 P C -0.665 176.501 177.300 -0.222 0.000 1.182 200 P CA 0.133 63.162 63.100 -0.117 0.000 0.761 200 P CB 0.326 31.983 31.700 -0.073 0.000 0.795 201 V N 5.646 125.307 119.914 -0.422 0.000 2.775 201 V HA 0.180 4.456 4.120 0.260 0.000 0.299 201 V C 0.984 176.712 176.094 -0.611 0.000 1.062 201 V CA 0.175 62.138 62.300 -0.561 0.000 1.063 201 V CB 0.290 31.639 31.823 -0.791 0.000 0.994 201 V HN 0.500 nan 8.190 nan 0.000 0.483 202 R N 2.340 122.640 120.500 -0.335 0.000 2.740 202 R HA 0.805 5.301 4.340 0.260 0.000 0.282 202 R C -0.873 175.512 176.300 0.143 0.000 0.969 202 R CA -0.619 55.420 56.100 -0.102 0.000 0.918 202 R CB 2.102 32.362 30.300 -0.068 0.000 1.175 202 R HN 0.775 nan 8.270 nan 0.000 0.464 203 A N 2.252 125.217 122.820 0.242 0.000 2.318 203 A HA 0.415 4.891 4.320 0.260 0.000 0.317 203 A C -0.869 176.812 177.584 0.162 0.000 1.159 203 A CA -0.666 51.546 52.037 0.293 0.000 0.799 203 A CB 0.991 20.204 19.000 0.355 0.000 1.194 203 A HN 0.631 nan 8.150 nan 0.000 0.479 204 K N 3.271 123.694 120.400 0.038 0.000 2.316 204 K HA 0.612 5.088 4.320 0.260 0.000 0.267 204 K C -1.459 175.095 176.600 -0.077 0.000 1.025 204 K CA -0.239 55.943 56.287 -0.175 0.000 0.896 204 K CB 0.523 32.620 32.500 -0.671 0.000 1.124 204 K HN 0.695 nan 8.250 nan 0.000 0.451 205 I N 3.523 124.105 120.570 0.021 0.000 2.355 205 I HA 0.212 4.537 4.170 0.260 0.000 0.288 205 I C -0.483 175.726 176.117 0.154 0.000 0.999 205 I CA -0.560 60.810 61.300 0.116 0.000 1.163 205 I CB 2.102 40.238 38.000 0.227 0.000 1.316 205 I HN 0.462 nan 8.210 nan 0.000 0.454 206 T N 5.182 119.742 114.554 0.009 0.000 2.792 206 T HA 0.316 4.822 4.350 0.260 0.000 0.280 206 T C -1.081 173.472 174.700 -0.246 0.000 0.990 206 T CA -0.437 61.604 62.100 -0.098 0.000 0.960 206 T CB 0.941 69.746 68.868 -0.105 0.000 0.939 206 T HN 0.280 nan 8.240 nan 0.000 0.439 207 Y N 4.199 124.034 120.300 -0.775 0.000 2.402 207 Y HA 0.579 5.283 4.550 0.257 0.000 0.332 207 Y C -1.601 174.038 175.900 -0.434 0.000 0.960 207 Y CA -1.508 56.091 58.100 -0.835 0.000 1.228 207 Y CB 0.486 37.933 38.460 -1.688 0.000 1.120 207 Y HN 0.672 nan 8.280 nan 0.000 0.491 208 Y N 5.049 124.909 120.300 -0.734 0.000 2.361 208 Y HA 0.285 4.991 4.550 0.259 0.000 0.328 208 Y C -0.213 175.392 175.900 -0.492 0.000 1.044 208 Y CA -1.357 56.431 58.100 -0.519 0.000 1.085 208 Y CB 1.240 39.525 38.460 -0.292 0.000 1.194 208 Y HN 0.747 nan 8.280 nan 0.000 0.438 209 Q N 4.876 124.182 119.800 -0.822 0.000 2.453 209 Q HA -0.375 4.121 4.340 0.260 0.000 0.294 209 Q C 0.058 175.761 176.000 -0.495 0.000 1.295 209 Q CA 1.294 56.700 55.803 -0.661 0.000 0.853 209 Q CB -1.457 26.849 28.738 -0.721 0.000 1.193 209 Q HN 1.008 nan 8.270 nan 0.000 0.461 210 N N -3.490 114.815 118.700 -0.658 0.000 2.965 210 N HA -0.151 4.745 4.740 0.260 0.000 0.232 210 N C -0.903 174.420 175.510 -0.312 0.000 0.913 210 N CA 1.339 54.113 53.050 -0.460 0.000 0.981 210 N CB -0.785 37.597 38.487 -0.175 0.000 1.077 210 N HN 0.335 nan 8.380 nan 0.000 0.589 211 T N 0.944 115.268 114.554 -0.383 0.000 2.771 211 T HA 0.557 5.063 4.350 0.260 0.000 0.281 211 T C -0.466 174.170 174.700 -0.105 0.000 0.982 211 T CA -0.480 61.527 62.100 -0.155 0.000 0.978 211 T CB 1.973 70.776 68.868 -0.110 0.000 0.930 211 T HN 0.160 nan 8.240 nan 0.000 0.447 212 L N 4.065 125.311 121.223 0.039 0.000 2.280 212 L HA 0.562 5.058 4.340 0.260 0.000 0.287 212 L C -0.325 176.563 176.870 0.029 0.000 1.023 212 L CA 0.123 55.005 54.840 0.070 0.000 0.819 212 L CB 1.157 43.298 42.059 0.137 0.000 1.212 212 L HN 0.610 nan 8.230 nan 0.000 0.420 213 T N 4.258 118.814 114.554 0.004 0.000 2.807 213 T HA 0.618 5.124 4.350 0.260 0.000 0.279 213 T C -0.762 173.915 174.700 -0.039 0.000 0.993 213 T CA -0.465 61.639 62.100 0.006 0.000 0.970 213 T CB 1.675 70.569 68.868 0.043 0.000 0.950 213 T HN 0.270 nan 8.240 nan 0.000 0.441 214 V N 4.932 124.779 119.914 -0.111 0.000 2.417 214 V HA 0.545 4.821 4.120 0.260 0.000 0.291 214 V C -0.290 175.716 176.094 -0.147 0.000 1.024 214 V CA -0.763 61.469 62.300 -0.114 0.000 0.861 214 V CB 1.427 33.162 31.823 -0.146 0.000 0.985 214 V HN 0.788 nan 8.190 nan 0.000 0.436 215 M N 5.777 125.338 119.600 -0.066 0.000 2.456 215 M HA 0.630 5.266 4.480 0.260 0.000 0.324 215 M C -1.096 175.313 176.300 0.182 0.000 1.124 215 M CA -0.522 54.782 55.300 0.008 0.000 0.959 215 M CB 2.244 34.788 32.600 -0.093 0.000 1.692 215 M HN 0.325 nan 8.290 nan 0.000 0.444 216 I N 2.519 123.247 120.570 0.264 0.000 2.498 216 I HA 0.313 4.639 4.170 0.260 0.000 0.290 216 I C -0.340 175.930 176.117 0.256 0.000 1.032 216 I CA -0.605 60.872 61.300 0.295 0.000 1.073 216 I CB 1.823 39.954 38.000 0.219 0.000 1.251 216 I HN 0.617 nan 8.210 nan 0.000 0.426 217 N N 4.887 123.645 118.700 0.098 0.000 2.457 217 N HA 0.162 5.058 4.740 0.260 0.000 0.250 217 N C 0.227 175.687 175.510 -0.083 0.000 0.982 217 N CA 0.081 53.034 53.050 -0.162 0.000 0.941 217 N CB 0.518 38.668 38.487 -0.560 0.000 1.120 217 N HN 0.566 nan 8.380 nan 0.000 0.505 218 N N 2.413 121.118 118.700 0.008 0.000 2.434 218 N HA 0.051 4.946 4.740 0.260 0.000 0.196 218 N C 0.471 175.889 175.510 -0.154 0.000 1.183 218 N CA 0.347 53.413 53.050 0.026 0.000 0.849 218 N CB -0.040 38.568 38.487 0.203 0.000 0.992 218 N HN 0.818 nan 8.380 nan 0.000 0.460 219 G N 0.245 108.956 108.800 -0.148 0.000 2.160 219 G HA2 -0.278 3.838 3.960 0.260 0.000 0.251 219 G HA3 -0.278 3.838 3.960 0.260 0.000 0.251 219 G C 0.309 175.130 174.900 -0.132 0.000 1.008 219 G CA 0.049 45.046 45.100 -0.172 0.000 0.724 219 G HN 0.390 nan 8.290 nan 0.000 0.514 220 F N 1.077 121.076 119.950 0.080 0.000 2.619 220 F HA 0.273 4.975 4.527 0.291 0.000 0.293 220 F C 1.914 177.800 175.800 0.145 0.000 1.119 220 F CA 1.362 59.438 58.000 0.127 0.000 1.445 220 F CB 0.403 39.435 39.000 0.053 0.000 1.119 220 F HN 0.385 nan 8.300 nan 0.000 0.573 221 T N -3.210 111.394 114.554 0.083 0.000 2.916 221 T HA 0.354 4.860 4.350 0.260 0.000 0.292 221 T C -2.125 172.107 174.700 -0.779 0.000 1.055 221 T CA -2.007 59.934 62.100 -0.265 0.000 1.009 221 T CB 2.233 71.017 68.868 -0.139 0.000 1.118 221 T HN -0.262 nan 8.240 nan 0.000 0.497 222 P HA 0.100 nan 4.420 nan 0.000 0.241 222 P C -0.020 177.053 177.300 -0.378 0.000 1.191 222 P CA 0.227 62.837 63.100 -0.817 0.000 0.771 222 P CB -0.111 31.220 31.700 -0.615 0.000 0.929 223 D N 1.883 122.106 120.400 -0.296 0.000 2.342 223 D HA -0.019 4.777 4.640 0.260 0.000 0.260 223 D C 1.313 177.482 176.300 -0.219 0.000 1.278 223 D CA -0.041 53.840 54.000 -0.199 0.000 0.910 223 D CB 0.769 41.480 40.800 -0.148 0.000 1.079 223 D HN 0.118 nan 8.370 nan 0.000 0.496 224 K N 2.343 122.626 120.400 -0.195 0.000 2.504 224 K HA 0.004 4.480 4.320 0.260 0.000 0.195 224 K C 0.420 176.835 176.600 -0.308 0.000 1.036 224 K CA 0.582 56.731 56.287 -0.230 0.000 0.984 224 K CB 0.186 32.605 32.500 -0.135 0.000 0.788 224 K HN 0.122 nan 8.250 nan 0.000 0.488 225 N N 1.275 119.851 118.700 -0.207 0.000 2.214 225 N HA -0.037 4.859 4.740 0.260 0.000 0.214 225 N C -0.627 174.817 175.510 -0.111 0.000 1.132 225 N CA 0.158 53.143 53.050 -0.109 0.000 0.856 225 N CB 0.520 39.012 38.487 0.007 0.000 1.020 225 N HN 0.225 nan 8.380 nan 0.000 0.509 226 D N 0.703 120.965 120.400 -0.229 0.000 2.713 226 D HA 0.004 4.800 4.640 0.260 0.000 0.229 226 D C -0.690 175.530 176.300 -0.134 0.000 1.136 226 D CA -0.259 53.666 54.000 -0.124 0.000 1.010 226 D CB -0.601 40.138 40.800 -0.102 0.000 1.084 226 D HN 0.030 nan 8.370 nan 0.000 0.495 227 Y N 0.806 121.114 120.300 0.014 0.000 2.299 227 Y HA 0.332 5.025 4.550 0.238 0.000 0.326 227 Y C 0.978 176.912 175.900 0.057 0.000 1.164 227 Y CA -0.271 57.848 58.100 0.030 0.000 1.234 227 Y CB 1.032 39.504 38.460 0.019 0.000 1.219 227 Y HN 0.100 nan 8.280 nan 0.000 0.497 228 E N 2.054 122.405 120.200 0.253 0.000 2.227 228 E HA 0.247 4.753 4.350 0.260 0.000 0.268 228 E C -1.411 175.324 176.600 0.224 0.000 0.907 228 E CA -1.150 55.377 56.400 0.212 0.000 0.786 228 E CB 1.716 31.517 29.700 0.167 0.000 1.191 228 E HN 0.456 nan 8.360 nan 0.000 0.411 229 F N 2.069 122.067 119.950 0.080 0.000 2.608 229 F HA -0.033 4.660 4.527 0.278 0.000 0.380 229 F C 0.753 176.590 175.800 0.062 0.000 1.083 229 F CA 0.134 58.167 58.000 0.055 0.000 1.266 229 F CB 0.554 39.574 39.000 0.033 0.000 1.076 229 F HN 0.547 nan 8.300 nan 0.000 0.574 230 c N 5.320 123.524 118.600 -0.660 0.000 2.463 230 c HA 0.841 5.567 4.570 0.260 0.000 0.322 230 c C 0.540 174.042 174.090 -0.980 0.000 1.556 230 c CA 0.697 56.690 56.329 -0.560 0.000 2.225 230 c CB -0.666 41.683 42.510 -0.269 0.000 1.995 230 c HN 1.064 nan 8.230 nan 0.000 0.678 231 A N 0.302 122.457 122.820 -1.109 0.000 2.612 231 A HA 0.733 5.209 4.320 0.260 0.000 0.293 231 A C -1.494 175.876 177.584 -0.356 0.000 1.075 231 A CA -0.421 51.222 52.037 -0.655 0.000 0.680 231 A CB 1.004 19.832 19.000 -0.287 0.000 1.279 231 A HN 0.470 nan 8.150 nan 0.000 0.411 232 K N 0.631 121.030 120.400 -0.002 0.000 2.501 232 K HA 0.644 5.119 4.320 0.260 0.000 0.252 232 K C -2.060 174.592 176.600 0.087 0.000 0.934 232 K CA -0.461 55.910 56.287 0.141 0.000 0.797 232 K CB 2.363 35.086 32.500 0.372 0.000 1.270 232 K HN 0.548 nan 8.250 nan 0.000 0.431 233 V N 3.758 123.711 119.914 0.064 0.000 2.419 233 V HA 0.249 4.525 4.120 0.260 0.000 0.287 233 V C -0.582 175.542 176.094 0.051 0.000 1.017 233 V CA -0.889 61.446 62.300 0.057 0.000 0.844 233 V CB 1.427 33.284 31.823 0.055 0.000 1.011 233 V HN 0.756 nan 8.190 nan 0.000 0.429 234 E N 4.186 124.409 120.200 0.039 0.000 2.331 234 E HA 0.315 4.821 4.350 0.260 0.000 0.272 234 E C -0.087 176.523 176.600 0.017 0.000 1.036 234 E CA -0.297 56.111 56.400 0.013 0.000 0.864 234 E CB 0.408 30.111 29.700 0.005 0.000 1.035 234 E HN 0.679 nan 8.360 nan 0.000 0.408 235 N N 1.558 120.257 118.700 -0.001 0.000 2.783 235 N HA -0.206 4.690 4.740 0.260 0.000 0.247 235 N C -0.711 174.832 175.510 0.055 0.000 1.089 235 N CA 0.753 53.809 53.050 0.011 0.000 0.690 235 N CB -1.228 37.262 38.487 0.005 0.000 0.991 235 N HN 0.581 nan 8.380 nan 0.000 0.552 236 M N 0.792 120.455 119.600 0.105 0.000 2.180 236 M HA 0.404 5.040 4.480 0.260 0.000 0.358 236 M C -0.212 176.207 176.300 0.198 0.000 1.233 236 M CA -0.216 55.176 55.300 0.153 0.000 1.114 236 M CB 0.690 33.407 32.600 0.195 0.000 1.594 236 M HN 0.141 nan 8.290 nan 0.000 0.467 237 I N 6.669 127.318 120.570 0.133 0.000 2.354 237 I HA 0.414 4.740 4.170 0.260 0.000 0.292 237 I C -0.803 175.372 176.117 0.096 0.000 0.989 237 I CA -0.786 60.588 61.300 0.124 0.000 1.188 237 I CB 1.249 39.301 38.000 0.085 0.000 1.342 237 I HN 0.680 nan 8.210 nan 0.000 0.457 238 I N 5.076 125.691 120.570 0.075 0.000 2.969 238 I HA 0.647 4.973 4.170 0.260 0.000 0.307 238 I C -2.625 173.578 176.117 0.144 0.000 1.149 238 I CA -2.341 59.019 61.300 0.101 0.000 1.008 238 I CB 0.881 38.922 38.000 0.069 0.000 1.232 238 I HN 0.221 nan 8.210 nan 0.000 0.435 239 P HA 0.085 nan 4.420 nan 0.000 0.267 239 P C 0.529 177.938 177.300 0.182 0.000 1.201 239 P CA -0.124 63.047 63.100 0.118 0.000 0.775 239 P CB 0.684 32.392 31.700 0.013 0.000 0.854 240 A N 2.161 125.045 122.820 0.108 0.000 2.015 240 A HA -0.127 4.349 4.320 0.260 0.000 0.219 240 A C 0.940 178.582 177.584 0.097 0.000 1.163 240 A CA 1.310 53.414 52.037 0.111 0.000 0.646 240 A CB -0.393 18.647 19.000 0.066 0.000 0.806 240 A HN 0.699 nan 8.150 nan 0.000 0.448 241 Q N -1.625 118.193 119.800 0.031 0.000 2.323 241 Q HA 0.559 5.055 4.340 0.260 0.000 0.271 241 Q C -0.476 175.380 176.000 -0.241 0.000 1.048 241 Q CA -0.198 55.552 55.803 -0.089 0.000 0.792 241 Q CB 2.353 31.005 28.738 -0.143 0.000 1.280 241 Q HN 0.392 nan 8.270 nan 0.000 0.441 242 G N 0.770 109.310 108.800 -0.434 0.000 2.677 242 G HA2 0.342 4.458 3.960 0.260 0.000 0.291 242 G HA3 0.342 4.458 3.960 0.260 0.000 0.291 242 G C -1.486 172.892 174.900 -0.869 0.000 1.435 242 G CA -0.600 43.946 45.100 -0.922 0.000 0.826 242 G HN 0.484 nan 8.290 nan 0.000 0.491 243 H N 0.152 118.927 119.070 -0.493 0.000 2.646 243 H HA 0.346 5.057 4.556 0.258 0.000 0.325 243 H C -0.462 174.717 175.328 -0.248 0.000 1.075 243 H CA 0.222 56.142 56.048 -0.214 0.000 1.421 243 H CB 0.958 30.742 29.762 0.036 0.000 1.461 243 H HN 0.180 nan 8.280 nan 0.000 0.525 244 F N 0.704 120.667 119.950 0.021 0.000 2.371 244 F HA 0.484 5.166 4.527 0.259 0.000 0.329 244 F C 1.138 176.778 175.800 -0.267 0.000 1.107 244 F CA 0.087 58.054 58.000 -0.056 0.000 1.137 244 F CB 1.669 40.620 39.000 -0.081 0.000 1.214 244 F HN 0.582 nan 8.300 nan 0.000 0.536 245 G N 1.576 110.246 108.800 -0.216 0.000 2.677 245 G HA2 0.622 4.738 3.960 0.260 0.000 0.291 245 G HA3 0.622 4.738 3.960 0.260 0.000 0.291 245 G C -2.279 172.457 174.900 -0.273 0.000 1.435 245 G CA -0.615 44.002 45.100 -0.804 0.000 0.826 245 G HN 0.685 nan 8.290 nan 0.000 0.491 246 I N 0.628 121.052 120.570 -0.243 0.000 2.656 246 I HA 0.738 5.064 4.170 0.260 0.000 0.292 246 I C -0.426 175.713 176.117 0.038 0.000 1.144 246 I CA -0.525 60.784 61.300 0.016 0.000 1.038 246 I CB 2.274 40.339 38.000 0.109 0.000 1.244 246 I HN 0.869 nan 8.210 nan 0.000 0.420 247 S N 5.394 121.179 115.700 0.141 0.000 2.570 247 S HA 0.983 5.609 4.470 0.260 0.000 0.270 247 S C -1.124 173.530 174.600 0.090 0.000 1.149 247 S CA -0.444 57.866 58.200 0.183 0.000 0.837 247 S CB 1.894 65.312 63.200 0.364 0.000 1.124 247 S HN 1.038 nan 8.310 nan 0.000 0.465 248 A N 0.539 123.387 122.820 0.048 0.000 2.566 248 A HA 1.066 5.542 4.320 0.260 0.000 0.292 248 A C -0.562 176.987 177.584 -0.059 0.000 1.112 248 A CA -0.559 51.420 52.037 -0.097 0.000 0.707 248 A CB 1.205 20.041 19.000 -0.274 0.000 1.302 248 A HN 2.268 nan 8.150 nan 0.000 0.409 249 A N -0.262 122.473 122.820 -0.141 0.000 2.609 249 A HA 0.920 5.396 4.320 0.260 0.000 0.291 249 A C -0.362 177.206 177.584 -0.027 0.000 1.096 249 A CA 0.136 52.137 52.037 -0.060 0.000 0.684 249 A CB 1.095 20.062 19.000 -0.054 0.000 1.282 249 A HN 2.153 nan 8.150 nan 0.000 0.412 250 T N -1.261 113.305 114.554 0.020 0.000 2.908 250 T HA 0.771 5.277 4.350 0.260 0.000 0.290 250 T C 0.555 175.226 174.700 -0.047 0.000 1.034 250 T CA 0.110 62.232 62.100 0.037 0.000 1.010 250 T CB 1.681 70.595 68.868 0.077 0.000 1.068 250 T HN 1.544 nan 8.240 nan 0.000 0.481 251 G N 0.640 109.374 108.800 -0.110 0.000 3.387 251 G HA2 0.528 4.644 3.960 0.260 0.000 0.195 251 G HA3 0.528 4.644 3.960 0.260 0.000 0.195 251 G C 1.090 175.907 174.900 -0.137 0.000 1.853 251 G CA 0.002 45.003 45.100 -0.166 0.000 0.879 251 G HN 0.996 nan 8.290 nan 0.000 0.651 252 G N -0.096 108.593 108.800 -0.185 0.000 2.417 252 G HA2 0.187 4.303 3.960 0.260 0.000 0.212 252 G HA3 0.187 4.303 3.960 0.260 0.000 0.212 252 G C 0.879 175.715 174.900 -0.106 0.000 1.187 252 G CA -0.029 44.997 45.100 -0.123 0.000 0.804 252 G HN 0.364 nan 8.290 nan 0.000 0.534 253 L N 0.790 121.920 121.223 -0.155 0.000 2.479 253 L HA 0.472 4.968 4.340 0.260 0.000 0.270 253 L C 0.235 177.063 176.870 -0.070 0.000 1.236 253 L CA -0.016 54.763 54.840 -0.102 0.000 0.823 253 L CB 0.806 42.800 42.059 -0.107 0.000 1.098 253 L HN 0.252 nan 8.230 nan 0.000 0.500 254 A N 1.123 123.935 122.820 -0.014 0.000 2.512 254 A HA 0.451 4.927 4.320 0.260 0.000 0.290 254 A C -1.452 176.138 177.584 0.011 0.000 1.041 254 A CA -0.753 51.299 52.037 0.025 0.000 0.911 254 A CB 0.753 19.762 19.000 0.015 0.000 1.407 254 A HN 0.577 nan 8.150 nan 0.000 0.398 255 D N 1.063 121.461 120.400 -0.004 0.000 2.268 255 D HA 0.384 5.180 4.640 0.260 0.000 0.249 255 D C -0.649 175.473 176.300 -0.295 0.000 1.008 255 D CA 0.051 53.955 54.000 -0.161 0.000 0.939 255 D CB 1.360 42.022 40.800 -0.230 0.000 1.170 255 D HN 0.512 nan 8.370 nan 0.000 0.468 256 D N 0.707 120.962 120.400 -0.240 0.000 2.308 256 D HA 0.114 4.910 4.640 0.260 0.000 0.251 256 D C -0.215 175.921 176.300 -0.274 0.000 1.127 256 D CA 0.170 54.069 54.000 -0.169 0.000 0.876 256 D CB 0.699 41.462 40.800 -0.062 0.000 1.176 256 D HN 0.282 nan 8.370 nan 0.000 0.446 257 H N 2.310 121.427 119.070 0.079 0.000 2.725 257 H HA 0.224 4.928 4.556 0.246 0.000 0.283 257 H C -0.745 174.627 175.328 0.072 0.000 1.110 257 H CA -0.522 55.578 56.048 0.087 0.000 1.289 257 H CB 0.884 30.689 29.762 0.072 0.000 1.400 257 H HN 0.262 nan 8.280 nan 0.000 0.493 258 D N 2.724 123.226 120.400 0.169 0.000 2.308 258 D HA 0.139 4.935 4.640 0.260 0.000 0.242 258 D C -0.177 176.231 176.300 0.180 0.000 1.059 258 D CA -0.460 53.621 54.000 0.135 0.000 0.830 258 D CB 3.406 44.260 40.800 0.090 0.000 1.161 258 D HN 0.199 nan 8.370 nan 0.000 0.494 259 V N 3.843 123.857 119.914 0.166 0.000 2.357 259 V HA 0.099 4.375 4.120 0.260 0.000 0.284 259 V C 0.460 176.695 176.094 0.236 0.000 1.018 259 V CA -0.355 62.078 62.300 0.222 0.000 0.841 259 V CB 1.196 33.168 31.823 0.249 0.000 0.991 259 V HN 0.403 nan 8.190 nan 0.000 0.437 260 L N 5.429 126.765 121.223 0.188 0.000 2.209 260 L HA 0.313 4.809 4.340 0.260 0.000 0.207 260 L C 0.965 177.946 176.870 0.185 0.000 1.094 260 L CA 1.490 56.419 54.840 0.149 0.000 0.790 260 L CB -0.171 41.936 42.059 0.079 0.000 0.932 260 L HN 0.935 nan 8.230 nan 0.000 0.447 261 S N -2.557 113.209 115.700 0.110 0.000 2.567 261 S HA 0.506 5.132 4.470 0.260 0.000 0.270 261 S C -1.216 173.181 174.600 -0.340 0.000 1.152 261 S CA -0.770 57.371 58.200 -0.099 0.000 0.835 261 S CB 1.357 64.546 63.200 -0.020 0.000 1.115 261 S HN -0.092 nan 8.310 nan 0.000 0.459 262 F N 1.761 121.170 119.950 -0.901 0.000 2.659 262 F HA 0.633 5.318 4.527 0.264 0.000 0.342 262 F C -1.569 174.017 175.800 -0.358 0.000 1.168 262 F CA -0.740 56.826 58.000 -0.723 0.000 1.003 262 F CB 0.905 39.163 39.000 -1.237 0.000 1.267 262 F HN 0.655 nan 8.300 nan 0.000 0.463 263 L N 5.825 126.942 121.223 -0.176 0.000 2.298 263 L HA 0.502 4.998 4.340 0.260 0.000 0.284 263 L C -0.337 176.525 176.870 -0.014 0.000 1.013 263 L CA -0.475 54.416 54.840 0.086 0.000 0.824 263 L CB 1.902 44.132 42.059 0.283 0.000 1.221 263 L HN 0.478 nan 8.230 nan 0.000 0.418 264 T N 3.062 117.502 114.554 -0.190 0.000 2.771 264 T HA 0.625 5.131 4.350 0.260 0.000 0.281 264 T C -0.664 173.733 174.700 -0.504 0.000 0.982 264 T CA -0.212 61.733 62.100 -0.258 0.000 0.978 264 T CB 0.740 69.475 68.868 -0.222 0.000 0.930 264 T HN 0.086 nan 8.240 nan 0.000 0.447 265 F N 1.622 121.524 119.950 -0.079 0.000 2.532 265 F HA 0.456 5.136 4.527 0.255 0.000 0.321 265 F C 0.459 176.169 175.800 -0.150 0.000 1.089 265 F CA -1.089 56.858 58.000 -0.089 0.000 0.926 265 F CB 1.879 40.867 39.000 -0.020 0.000 1.168 265 F HN 0.359 nan 8.300 nan 0.000 0.459 266 Q N 3.254 122.953 119.800 -0.170 0.000 2.261 266 Q HA 0.581 5.077 4.340 0.260 0.000 0.252 266 Q C -1.511 174.446 176.000 -0.072 0.000 0.915 266 Q CA -0.490 55.116 55.803 -0.329 0.000 0.915 266 Q CB 1.086 29.377 28.738 -0.745 0.000 1.204 266 Q HN 0.700 nan 8.270 nan 0.000 0.421 267 L N 3.018 124.244 121.223 0.005 0.000 2.322 267 L HA 0.491 4.986 4.340 0.260 0.000 0.281 267 L C -0.507 176.419 176.870 0.093 0.000 1.014 267 L CA -0.649 54.197 54.840 0.010 0.000 0.815 267 L CB 2.090 44.106 42.059 -0.072 0.000 1.247 267 L HN 0.619 nan 8.230 nan 0.000 0.421 268 T N 1.396 116.015 114.554 0.109 0.000 2.797 268 T HA 0.259 4.764 4.350 0.260 0.000 0.279 268 T C -0.244 174.562 174.700 0.176 0.000 0.991 268 T CA -0.663 61.528 62.100 0.152 0.000 0.979 268 T CB 1.451 70.415 68.868 0.159 0.000 0.943 268 T HN 0.463 nan 8.240 nan 0.000 0.444 269 E N 3.921 124.242 120.200 0.201 0.000 2.442 269 E HA 0.075 4.581 4.350 0.260 0.000 0.262 269 E C -2.028 174.640 176.600 0.114 0.000 1.004 269 E CA -1.349 55.168 56.400 0.195 0.000 0.928 269 E CB 0.316 30.076 29.700 0.100 0.000 0.937 269 E HN 0.316 nan 8.360 nan 0.000 0.446 270 P HA -0.085 nan 4.420 nan 0.000 0.258 270 P C 0.474 177.795 177.300 0.036 0.000 1.187 270 P CA 0.838 63.972 63.100 0.057 0.000 0.767 270 P CB 0.541 32.272 31.700 0.051 0.000 0.770 271 G N 2.898 111.710 108.800 0.020 0.000 2.480 271 G HA2 -0.153 3.963 3.960 0.260 0.000 0.193 271 G HA3 -0.153 3.963 3.960 0.260 0.000 0.193 271 G C 0.304 175.208 174.900 0.007 0.000 1.004 271 G CA -0.371 44.734 45.100 0.010 0.000 0.696 271 G HN 0.496 nan 8.290 nan 0.000 0.478 272 K N 0.274 120.684 120.400 0.016 0.000 2.632 272 K HA 0.714 5.190 4.320 0.260 0.000 0.267 272 K C -0.315 176.286 176.600 0.001 0.000 1.028 272 K CA -0.499 55.798 56.287 0.017 0.000 1.045 272 K CB 0.772 33.294 32.500 0.036 0.000 1.400 272 K HN 0.250 nan 8.250 nan 0.000 0.522 273 E N 1.407 121.613 120.200 0.010 0.000 2.308 273 E HA 0.285 4.791 4.350 0.260 0.000 0.275 273 E C -2.326 174.292 176.600 0.030 0.000 0.890 273 E CA -1.668 54.727 56.400 -0.008 0.000 0.754 273 E CB 1.838 31.534 29.700 -0.008 0.000 1.207 273 E HN 0.448 nan 8.360 nan 0.000 0.426 274 P HA 0.000 nan 4.420 nan 0.000 0.216 274 P CA 0.000 63.156 63.100 0.094 0.000 0.800 274 P CB 0.000 31.807 31.700 0.179 0.000 0.726