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 1z8x_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LSNYVMYLSL DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMSYE MVLEAVKVAI DATA SEQUENCE EVALEELL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 1.697 122.136 120.400 0.065 0.000 2.397 2 K HA 0.851 5.175 4.320 0.007 0.000 0.253 2 K C -1.166 175.497 176.600 0.106 0.000 0.932 2 K CA -0.835 55.544 56.287 0.154 0.000 0.795 2 K CB 3.223 35.805 32.500 0.138 0.000 1.159 2 K HN 0.445 nan 8.250 nan 0.000 0.424 3 V N 3.960 123.977 119.914 0.171 0.000 2.448 3 V HA 0.371 4.495 4.120 0.007 0.000 0.295 3 V C -0.519 175.655 176.094 0.134 0.000 1.025 3 V CA -0.950 61.401 62.300 0.085 0.000 0.859 3 V CB 1.781 33.622 31.823 0.029 0.000 0.988 3 V HN 0.639 nan 8.190 nan 0.000 0.431 4 L N 5.882 127.110 121.223 0.009 0.000 2.296 4 L HA 0.717 5.061 4.340 0.007 0.000 0.286 4 L C -1.165 175.636 176.870 -0.116 0.000 1.023 4 L CA -0.371 54.458 54.840 -0.019 0.000 0.812 4 L CB 1.788 43.792 42.059 -0.091 0.000 1.223 4 L HN 0.462 nan 8.230 nan 0.000 0.421 5 V N 3.458 123.322 119.914 -0.083 0.000 2.487 5 V HA 0.500 4.624 4.120 0.007 0.000 0.298 5 V C 0.172 176.190 176.094 -0.127 0.000 1.028 5 V CA -0.466 61.744 62.300 -0.150 0.000 0.860 5 V CB 2.205 33.964 31.823 -0.106 0.000 0.991 5 V HN 0.894 nan 8.190 nan 0.000 0.427 6 T N 1.489 115.938 114.554 -0.174 0.000 2.932 6 T HA 0.918 5.272 4.350 0.007 0.000 0.289 6 T C -0.016 174.548 174.700 -0.226 0.000 1.039 6 T CA -0.315 61.693 62.100 -0.153 0.000 1.024 6 T CB 2.149 70.963 68.868 -0.091 0.000 1.090 6 T HN 0.977 nan 8.240 nan 0.000 0.496 7 G N 0.138 108.797 108.800 -0.235 0.000 2.798 7 G HA2 0.727 4.691 3.960 0.007 0.000 0.286 7 G HA3 0.727 4.691 3.960 0.007 0.000 0.286 7 G C -1.830 172.893 174.900 -0.294 0.000 1.389 7 G CA -1.075 43.918 45.100 -0.179 0.000 0.894 7 G HN 0.638 nan 8.290 nan 0.000 0.488 8 F N -0.063 119.941 119.950 0.090 0.000 2.579 8 F HA 0.420 4.950 4.527 0.006 0.000 0.324 8 F C 0.793 176.670 175.800 0.129 0.000 1.058 8 F CA -0.805 57.252 58.000 0.094 0.000 0.944 8 F CB 2.192 41.246 39.000 0.091 0.000 1.245 8 F HN 0.676 nan 8.300 nan 0.000 0.477 9 E N 1.483 121.896 120.200 0.354 0.000 2.376 9 E HA 0.379 4.733 4.350 0.007 0.000 0.254 9 E C -2.740 174.051 176.600 0.319 0.000 1.213 9 E CA -1.937 54.614 56.400 0.251 0.000 0.945 9 E CB -0.084 29.726 29.700 0.182 0.000 1.057 9 E HN 0.139 nan 8.360 nan 0.000 0.479 10 P HA 0.091 nan 4.420 nan 0.000 0.269 10 P C -1.085 176.384 177.300 0.281 0.000 1.215 10 P CA 0.183 63.404 63.100 0.202 0.000 0.780 10 P CB 0.155 31.911 31.700 0.095 0.000 0.898 11 F N -2.673 117.326 119.950 0.081 0.000 2.741 11 F HA 0.656 5.187 4.527 0.006 0.000 0.313 11 F C 0.712 176.555 175.800 0.071 0.000 1.153 11 F CA -0.664 57.378 58.000 0.069 0.000 0.931 11 F CB 0.447 39.486 39.000 0.066 0.000 1.335 11 F HN 0.531 nan 8.300 nan 0.000 0.460 12 G N 0.342 109.229 108.800 0.145 0.000 2.258 12 G HA2 0.217 4.181 3.960 0.007 0.000 0.274 12 G HA3 0.217 4.181 3.960 0.007 0.000 0.274 12 G C 1.258 176.116 174.900 -0.070 0.000 1.021 12 G CA 1.215 46.325 45.100 0.018 0.000 0.798 12 G HN 2.732 nan 8.290 nan 0.000 0.507 13 G N -1.691 107.085 108.800 -0.041 0.000 2.225 13 G HA2 -0.269 3.695 3.960 0.007 0.000 0.254 13 G HA3 -0.269 3.695 3.960 0.007 0.000 0.254 13 G C 0.294 175.154 174.900 -0.067 0.000 0.988 13 G CA 0.728 45.805 45.100 -0.039 0.000 0.625 13 G HN 0.985 nan 8.290 nan 0.000 0.527 14 E N 0.446 120.567 120.200 -0.133 0.000 2.413 14 E HA 0.279 4.633 4.350 0.007 0.000 0.263 14 E C 1.115 177.679 176.600 -0.060 0.000 1.015 14 E CA 0.034 56.364 56.400 -0.116 0.000 0.916 14 E CB 0.807 30.388 29.700 -0.199 0.000 0.947 14 E HN 0.186 nan 8.360 nan 0.000 0.440 15 K N 1.170 121.548 120.400 -0.037 0.000 2.228 15 K HA 0.100 4.424 4.320 0.007 0.000 0.202 15 K C 0.971 177.574 176.600 0.004 0.000 1.051 15 K CA 0.622 56.900 56.287 -0.015 0.000 0.960 15 K CB -0.042 32.447 32.500 -0.019 0.000 0.743 15 K HN 0.576 nan 8.250 nan 0.000 0.458 16 I N -3.529 117.047 120.570 0.011 0.000 3.074 16 I HA 0.479 4.653 4.170 0.007 0.000 0.310 16 I C -1.361 174.804 176.117 0.079 0.000 1.153 16 I CA -1.123 60.202 61.300 0.041 0.000 0.993 16 I CB 2.348 40.364 38.000 0.028 0.000 1.237 16 I HN -0.284 nan 8.210 nan 0.000 0.443 17 N N 3.993 122.767 118.700 0.123 0.000 2.504 17 N HA 0.407 5.151 4.740 0.007 0.000 0.280 17 N C -2.190 173.432 175.510 0.187 0.000 1.052 17 N CA -2.140 51.029 53.050 0.198 0.000 0.887 17 N CB 2.472 41.132 38.487 0.289 0.000 1.323 17 N HN 0.471 nan 8.380 nan 0.000 0.509 18 P HA -0.132 nan 4.420 nan 0.000 0.221 18 P C 1.057 178.513 177.300 0.260 0.000 1.145 18 P CA 1.315 64.554 63.100 0.233 0.000 0.795 18 P CB 0.071 31.948 31.700 0.294 0.000 0.775 19 T N -2.736 111.957 114.554 0.233 0.000 2.995 19 T HA -0.119 4.235 4.350 0.007 0.000 0.269 19 T C 1.892 176.675 174.700 0.140 0.000 1.091 19 T CA 0.932 63.141 62.100 0.183 0.000 1.128 19 T CB -0.669 68.315 68.868 0.193 0.000 0.891 19 T HN 0.234 nan 8.240 nan 0.000 0.492 20 E N 1.206 121.496 120.200 0.151 0.000 2.072 20 E HA -0.156 4.198 4.350 0.007 0.000 0.191 20 E C 2.492 179.143 176.600 0.084 0.000 0.985 20 E CA 0.690 57.153 56.400 0.104 0.000 0.801 20 E CB -0.148 29.618 29.700 0.109 0.000 0.750 20 E HN 0.537 nan 8.360 nan 0.000 0.452 21 R N 0.349 120.906 120.500 0.095 0.000 2.092 21 R HA -0.069 4.275 4.340 0.007 0.000 0.231 21 R C 2.332 178.744 176.300 0.187 0.000 1.119 21 R CA 1.301 57.443 56.100 0.070 0.000 0.970 21 R CB -0.200 30.039 30.300 -0.103 0.000 0.864 21 R HN 0.269 nan 8.270 nan 0.000 0.440 22 I N 0.554 121.277 120.570 0.254 0.000 2.179 22 I HA -0.274 3.900 4.170 0.007 0.000 0.242 22 I C 2.501 178.666 176.117 0.080 0.000 1.088 22 I CA 1.394 62.806 61.300 0.185 0.000 1.357 22 I CB -0.452 37.607 38.000 0.099 0.000 1.051 22 I HN 0.315 nan 8.210 nan 0.000 0.409 23 A N 0.809 123.658 122.820 0.048 0.000 1.908 23 A HA -0.236 4.088 4.320 0.007 0.000 0.218 23 A C 2.312 179.908 177.584 0.019 0.000 1.181 23 A CA 1.746 53.789 52.037 0.010 0.000 0.627 23 A CB -0.472 18.522 19.000 -0.010 0.000 0.818 23 A HN 0.340 nan 8.150 nan 0.000 0.445 24 K N -0.618 119.803 120.400 0.034 0.000 2.097 24 K HA -0.119 4.205 4.320 0.007 0.000 0.205 24 K C 1.367 177.983 176.600 0.027 0.000 1.050 24 K CA 1.351 57.654 56.287 0.026 0.000 0.938 24 K CB -0.193 32.322 32.500 0.024 0.000 0.718 24 K HN 0.359 nan 8.250 nan 0.000 0.442 25 D N 0.781 121.214 120.400 0.056 0.000 2.183 25 D HA -0.070 4.574 4.640 0.007 0.000 0.203 25 D C 1.681 177.995 176.300 0.023 0.000 0.969 25 D CA 0.918 54.953 54.000 0.060 0.000 0.842 25 D CB 0.107 40.987 40.800 0.134 0.000 0.957 25 D HN 0.135 nan 8.370 nan 0.000 0.484 26 L N 0.083 121.311 121.223 0.010 0.000 2.477 26 L HA 0.064 4.408 4.340 0.007 0.000 0.220 26 L C 0.554 177.398 176.870 -0.043 0.000 1.106 26 L CA -0.174 54.654 54.840 -0.021 0.000 0.851 26 L CB 0.020 42.062 42.059 -0.028 0.000 0.994 26 L HN -0.159 nan 8.230 nan 0.000 0.462 27 D N 0.557 120.938 120.400 -0.033 0.000 2.450 27 D HA 0.242 4.886 4.640 0.007 0.000 0.247 27 D C 1.227 177.469 176.300 -0.097 0.000 1.162 27 D CA 1.374 55.341 54.000 -0.055 0.000 0.879 27 D CB 0.872 41.660 40.800 -0.021 0.000 1.163 27 D HN 0.281 nan 8.370 nan 0.000 0.472 28 G N 3.045 111.734 108.800 -0.185 0.000 2.225 28 G HA2 -0.271 3.693 3.960 0.007 0.000 0.254 28 G HA3 -0.271 3.693 3.960 0.007 0.000 0.254 28 G C 0.743 175.541 174.900 -0.171 0.000 0.988 28 G CA 0.337 45.314 45.100 -0.204 0.000 0.625 28 G HN 0.814 nan 8.290 nan 0.000 0.527 29 I N -1.454 119.035 120.570 -0.136 0.000 2.823 29 I HA 0.742 4.916 4.170 0.007 0.000 0.290 29 I C 0.083 176.129 176.117 -0.118 0.000 1.091 29 I CA -0.667 60.572 61.300 -0.102 0.000 1.365 29 I CB 0.844 38.803 38.000 -0.069 0.000 1.427 29 I HN -0.014 nan 8.210 nan 0.000 0.583 30 K N 5.255 125.602 120.400 -0.088 0.000 2.316 30 K HA 0.635 4.959 4.320 0.007 0.000 0.251 30 K C -1.173 175.394 176.600 -0.056 0.000 0.934 30 K CA -0.615 55.624 56.287 -0.080 0.000 0.802 30 K CB 2.542 34.998 32.500 -0.073 0.000 1.171 30 K HN 0.565 nan 8.250 nan 0.000 0.426 31 I N 2.919 123.460 120.570 -0.048 0.000 2.464 31 I HA 0.234 4.408 4.170 0.007 0.000 0.277 31 I C 0.705 176.804 176.117 -0.030 0.000 1.040 31 I CA -0.089 61.189 61.300 -0.037 0.000 1.153 31 I CB 0.984 38.963 38.000 -0.035 0.000 1.274 31 I HN 1.003 nan 8.210 nan 0.000 0.469 32 G N 5.607 114.391 108.800 -0.027 0.000 2.531 32 G HA2 -0.265 3.699 3.960 0.007 0.000 0.274 32 G HA3 -0.265 3.699 3.960 0.007 0.000 0.274 32 G C 0.369 175.255 174.900 -0.024 0.000 1.159 32 G CA 0.281 45.367 45.100 -0.022 0.000 0.969 32 G HN 0.550 nan 8.290 nan 0.000 0.554 33 D N 1.941 122.330 120.400 -0.019 0.000 2.349 33 D HA 0.419 5.063 4.640 0.007 0.000 0.214 33 D C 1.335 177.624 176.300 -0.017 0.000 1.063 33 D CA 0.867 54.856 54.000 -0.018 0.000 0.847 33 D CB 0.191 40.983 40.800 -0.013 0.000 0.933 33 D HN 0.801 nan 8.370 nan 0.000 0.513 34 A N 1.042 123.851 122.820 -0.018 0.000 2.409 34 A HA 0.260 4.584 4.320 0.007 0.000 0.262 34 A C 0.224 177.791 177.584 -0.028 0.000 1.113 34 A CA -0.185 51.847 52.037 -0.010 0.000 0.790 34 A CB 0.739 19.735 19.000 -0.008 0.000 1.046 34 A HN -0.072 nan 8.150 nan 0.000 0.496 35 Q N 1.929 121.720 119.800 -0.014 0.000 2.257 35 Q HA 0.529 4.873 4.340 0.007 0.000 0.255 35 Q C -1.095 174.839 176.000 -0.110 0.000 0.920 35 Q CA -0.107 55.629 55.803 -0.111 0.000 0.927 35 Q CB 1.357 30.014 28.738 -0.135 0.000 1.229 35 Q HN 0.483 nan 8.270 nan 0.000 0.433 36 V N 5.402 125.178 119.914 -0.231 0.000 2.435 36 V HA 0.521 4.645 4.120 0.007 0.000 0.290 36 V C -0.796 175.116 176.094 -0.304 0.000 1.030 36 V CA -0.533 61.689 62.300 -0.130 0.000 0.881 36 V CB 0.833 32.604 31.823 -0.087 0.000 0.983 36 V HN 0.657 nan 8.190 nan 0.000 0.445 37 F N 2.164 122.082 119.950 -0.053 0.000 2.467 37 F HA 0.742 5.273 4.527 0.006 0.000 0.336 37 F C 0.726 176.492 175.800 -0.058 0.000 1.123 37 F CA -0.703 57.268 58.000 -0.048 0.000 0.964 37 F CB 1.990 40.961 39.000 -0.047 0.000 1.136 37 F HN 0.545 nan 8.300 nan 0.000 0.447 38 G N 3.639 112.493 108.800 0.090 0.000 2.417 38 G HA2 0.703 4.667 3.960 0.007 0.000 0.320 38 G HA3 0.703 4.667 3.960 0.007 0.000 0.320 38 G C -0.837 174.083 174.900 0.033 0.000 1.204 38 G CA -0.721 44.399 45.100 0.033 0.000 0.923 38 G HN 0.367 nan 8.290 nan 0.000 0.466 39 R N 1.516 122.018 120.500 0.003 0.000 2.686 39 R HA 0.471 4.815 4.340 0.007 0.000 0.283 39 R C -1.072 175.200 176.300 -0.047 0.000 0.978 39 R CA -0.804 55.291 56.100 -0.008 0.000 0.897 39 R CB 2.258 32.554 30.300 -0.007 0.000 1.192 39 R HN 0.341 nan 8.270 nan 0.000 0.457 40 V N 4.447 124.341 119.914 -0.032 0.000 2.439 40 V HA 0.440 4.564 4.120 0.007 0.000 0.282 40 V C 0.437 176.498 176.094 -0.055 0.000 1.039 40 V CA -0.668 61.606 62.300 -0.044 0.000 0.913 40 V CB 1.444 33.272 31.823 0.009 0.000 0.983 40 V HN 0.463 nan 8.190 nan 0.000 0.460 41 L N 7.124 128.269 121.223 -0.130 0.000 2.344 41 L HA 0.577 4.921 4.340 0.007 0.000 0.272 41 L C -2.220 174.717 176.870 0.110 0.000 1.035 41 L CA -1.859 52.932 54.840 -0.082 0.000 0.807 41 L CB 2.273 44.158 42.059 -0.289 0.000 1.237 41 L HN 0.419 nan 8.230 nan 0.000 0.442 42 P HA 0.083 nan 4.420 nan 0.000 0.281 42 P C -0.472 176.920 177.300 0.152 0.000 1.249 42 P CA -0.345 62.834 63.100 0.133 0.000 0.810 42 P CB 1.598 33.338 31.700 0.067 0.000 1.008 43 V N 3.063 123.003 119.914 0.042 0.000 2.056 43 V HA 0.119 4.243 4.120 0.007 0.000 0.267 43 V C 0.275 176.168 176.094 -0.334 0.000 1.535 43 V CA 0.086 62.238 62.300 -0.246 0.000 1.475 43 V CB -0.233 31.433 31.823 -0.261 0.000 1.441 43 V HN 0.268 nan 8.190 nan 0.000 0.500 44 V N 2.274 122.000 119.914 -0.313 0.000 2.612 44 V HA 0.445 4.569 4.120 0.007 0.000 0.301 44 V C -0.268 175.640 176.094 -0.310 0.000 1.059 44 V CA -0.894 61.235 62.300 -0.285 0.000 0.886 44 V CB 1.914 33.690 31.823 -0.079 0.000 1.007 44 V HN 0.433 nan 8.190 nan 0.000 0.426 45 F N 3.080 122.860 119.950 -0.283 0.000 2.545 45 F HA 0.466 4.997 4.527 0.006 0.000 0.348 45 F C 1.680 177.415 175.800 -0.108 0.000 1.163 45 F CA 2.152 59.907 58.000 -0.409 0.000 1.331 45 F CB 0.572 39.270 39.000 -0.503 0.000 1.138 45 F HN 0.838 nan 8.300 nan 0.000 0.602 46 G N 1.490 110.447 108.800 0.261 0.000 5.155 46 G HA2 -0.448 3.516 3.960 0.007 0.000 0.239 46 G HA3 -0.448 3.516 3.960 0.007 0.000 0.239 46 G C 1.324 176.329 174.900 0.174 0.000 1.409 46 G CA 0.533 45.763 45.100 0.218 0.000 0.927 46 G HN 0.673 nan 8.290 nan 0.000 0.710 47 K N 1.368 121.836 120.400 0.114 0.000 2.063 47 K HA 0.174 4.498 4.320 0.007 0.000 0.208 47 K C 2.941 179.602 176.600 0.102 0.000 1.048 47 K CA 2.279 58.617 56.287 0.085 0.000 0.928 47 K CB -0.468 32.065 32.500 0.054 0.000 0.713 47 K HN 0.819 nan 8.250 nan 0.000 0.442 48 A N 1.519 124.418 122.820 0.130 0.000 1.940 48 A HA -0.226 4.098 4.320 0.007 0.000 0.219 48 A C 2.041 179.723 177.584 0.164 0.000 1.176 48 A CA 1.924 54.058 52.037 0.161 0.000 0.631 48 A CB -0.519 18.616 19.000 0.224 0.000 0.814 48 A HN 0.434 nan 8.150 nan 0.000 0.446 49 K N -0.150 120.395 120.400 0.242 0.000 2.057 49 K HA -0.183 4.141 4.320 0.007 0.000 0.206 49 K C 1.889 178.525 176.600 0.061 0.000 1.050 49 K CA 1.633 57.987 56.287 0.113 0.000 0.935 49 K CB -0.210 32.384 32.500 0.156 0.000 0.715 49 K HN 0.615 nan 8.250 nan 0.000 0.439 50 E N 0.145 120.393 120.200 0.080 0.000 2.038 50 E HA -0.182 4.172 4.350 0.007 0.000 0.195 50 E C 2.027 178.644 176.600 0.029 0.000 1.000 50 E CA 1.638 58.070 56.400 0.052 0.000 0.803 50 E CB -0.033 29.701 29.700 0.056 0.000 0.750 50 E HN 0.104 nan 8.360 nan 0.000 0.448 51 V N 1.918 121.850 119.914 0.030 0.000 2.343 51 V HA -0.261 3.863 4.120 0.007 0.000 0.247 51 V C 2.344 178.428 176.094 -0.016 0.000 1.051 51 V CA 1.407 63.713 62.300 0.009 0.000 1.036 51 V CB -0.486 31.345 31.823 0.013 0.000 0.654 51 V HN 0.341 nan 8.190 nan 0.000 0.451 52 L N -0.150 121.057 121.223 -0.026 0.000 1.989 52 L HA -0.176 4.168 4.340 0.007 0.000 0.211 52 L C 2.881 179.697 176.870 -0.091 0.000 1.071 52 L CA 1.953 56.752 54.840 -0.069 0.000 0.749 52 L CB -0.466 41.534 42.059 -0.099 0.000 0.890 52 L HN 0.379 nan 8.230 nan 0.000 0.431 53 E N 0.400 120.561 120.200 -0.063 0.000 2.058 53 E HA -0.255 4.099 4.350 0.007 0.000 0.194 53 E C 2.072 178.649 176.600 -0.039 0.000 0.997 53 E CA 1.372 57.739 56.400 -0.055 0.000 0.801 53 E CB -0.224 29.487 29.700 0.020 0.000 0.746 53 E HN 0.552 nan 8.360 nan 0.000 0.450 54 K N 0.164 120.554 120.400 -0.016 0.000 2.032 54 K HA -0.087 4.237 4.320 0.007 0.000 0.209 54 K C 2.314 178.895 176.600 -0.031 0.000 1.048 54 K CA 1.689 57.971 56.287 -0.008 0.000 0.927 54 K CB -0.296 32.203 32.500 -0.001 0.000 0.712 54 K HN 0.062 nan 8.250 nan 0.000 0.441 55 T N 2.107 116.631 114.554 -0.050 0.000 2.746 55 T HA -0.097 4.257 4.350 0.007 0.000 0.267 55 T C 1.911 176.551 174.700 -0.101 0.000 1.039 55 T CA 1.050 63.107 62.100 -0.072 0.000 1.142 55 T CB -0.204 68.626 68.868 -0.063 0.000 0.866 55 T HN 0.103 nan 8.240 nan 0.000 0.444 56 L N 0.642 121.791 121.223 -0.123 0.000 2.046 56 L HA -0.101 4.242 4.340 0.007 0.000 0.208 56 L C 2.825 179.714 176.870 0.031 0.000 1.077 56 L CA 1.523 56.278 54.840 -0.142 0.000 0.747 56 L CB -0.502 41.265 42.059 -0.487 0.000 0.896 56 L HN 0.359 nan 8.230 nan 0.000 0.432 57 E N 0.213 120.437 120.200 0.039 0.000 2.072 57 E HA -0.269 4.085 4.350 0.007 0.000 0.191 57 E C 2.094 178.703 176.600 0.015 0.000 0.985 57 E CA 1.202 57.680 56.400 0.131 0.000 0.801 57 E CB 0.064 29.829 29.700 0.110 0.000 0.750 57 E HN 0.438 nan 8.360 nan 0.000 0.452 58 E N 0.427 120.605 120.200 -0.038 0.000 2.017 58 E HA -0.188 4.166 4.350 0.007 0.000 0.193 58 E C 2.140 178.646 176.600 -0.157 0.000 0.997 58 E CA 1.423 57.776 56.400 -0.080 0.000 0.804 58 E CB -0.084 29.571 29.700 -0.074 0.000 0.757 58 E HN 0.378 nan 8.360 nan 0.000 0.448 59 I N 0.285 120.714 120.570 -0.234 0.000 2.584 59 I HA -0.091 4.083 4.170 0.007 0.000 0.255 59 I C 0.498 176.411 176.117 -0.340 0.000 1.145 59 I CA 0.393 61.444 61.300 -0.415 0.000 1.462 59 I CB -0.009 37.596 38.000 -0.659 0.000 1.102 59 I HN 0.032 nan 8.210 nan 0.000 0.433 60 K N 0.284 120.542 120.400 -0.236 0.000 3.419 60 K HA -0.153 4.171 4.320 0.007 0.000 0.272 60 K C -2.350 174.110 176.600 -0.233 0.000 0.973 60 K CA -0.308 55.774 56.287 -0.342 0.000 0.749 60 K CB -1.647 30.496 32.500 -0.596 0.000 1.403 60 K HN 0.251 nan 8.250 nan 0.000 0.456 61 P HA 0.003 nan 4.420 nan 0.000 0.272 61 P C 0.318 177.616 177.300 -0.003 0.000 1.223 61 P CA -0.171 62.879 63.100 -0.084 0.000 0.784 61 P CB 0.572 32.221 31.700 -0.085 0.000 0.923 62 D N 0.961 121.355 120.400 -0.010 0.000 2.249 62 D HA 0.066 4.710 4.640 0.007 0.000 0.205 62 D C 0.641 176.945 176.300 0.007 0.000 0.962 62 D CA 1.277 55.283 54.000 0.009 0.000 0.860 62 D CB 0.404 41.203 40.800 -0.001 0.000 0.955 62 D HN 0.326 nan 8.370 nan 0.000 0.505 63 I N 0.404 120.967 120.570 -0.013 0.000 2.533 63 I HA 0.405 4.579 4.170 0.007 0.000 0.290 63 I C -0.945 175.123 176.117 -0.081 0.000 1.056 63 I CA -0.850 60.426 61.300 -0.039 0.000 1.057 63 I CB 2.468 40.444 38.000 -0.040 0.000 1.240 63 I HN -0.246 nan 8.210 nan 0.000 0.423 64 A N 7.567 130.309 122.820 -0.129 0.000 2.335 64 A HA 0.828 5.152 4.320 0.007 0.000 0.304 64 A C -0.870 176.462 177.584 -0.419 0.000 1.118 64 A CA -0.350 51.520 52.037 -0.278 0.000 0.757 64 A CB 0.727 19.597 19.000 -0.217 0.000 1.188 64 A HN 0.660 nan 8.150 nan 0.000 0.460 65 I N 4.339 124.610 120.570 -0.499 0.000 2.420 65 I HA 0.270 4.444 4.170 0.007 0.000 0.282 65 I C -0.672 175.075 176.117 -0.616 0.000 1.019 65 I CA -0.518 60.514 61.300 -0.446 0.000 1.130 65 I CB 1.169 39.014 38.000 -0.259 0.000 1.262 65 I HN 0.623 nan 8.210 nan 0.000 0.454 66 H N 5.798 124.657 119.070 -0.352 0.000 2.517 66 H HA 0.478 5.038 4.556 0.006 0.000 0.317 66 H C -0.450 174.177 175.328 -1.168 0.000 1.080 66 H CA -0.458 55.236 56.048 -0.591 0.000 1.301 66 H CB 1.989 31.533 29.762 -0.363 0.000 1.425 66 H HN 0.192 nan 8.280 nan 0.000 0.471 67 V N 2.093 121.551 119.914 -0.759 0.000 2.715 67 V HA 0.740 4.864 4.120 0.007 0.000 0.310 67 V C 0.670 176.607 176.094 -0.263 0.000 1.054 67 V CA -0.759 61.159 62.300 -0.636 0.000 0.928 67 V CB 2.059 33.726 31.823 -0.260 0.000 1.007 67 V HN 0.961 nan 8.190 nan 0.000 0.437 68 G N 1.797 110.628 108.800 0.051 0.000 2.695 68 G HA2 0.604 4.568 3.960 0.007 0.000 0.290 68 G HA3 0.604 4.568 3.960 0.007 0.000 0.290 68 G C -1.839 173.368 174.900 0.511 0.000 1.410 68 G CA -0.743 44.679 45.100 0.536 0.000 0.844 68 G HN 0.662 nan 8.290 nan 0.000 0.478 69 L N 0.896 122.433 121.223 0.523 0.000 2.292 69 L HA 0.673 5.017 4.340 0.007 0.000 0.284 69 L C 0.158 177.244 176.870 0.360 0.000 1.065 69 L CA -0.770 54.309 54.840 0.398 0.000 0.806 69 L CB 1.433 43.719 42.059 0.379 0.000 1.175 69 L HN 0.641 nan 8.230 nan 0.000 0.431 70 A N 6.873 129.786 122.820 0.155 0.000 2.664 70 A HA 0.559 4.883 4.320 0.007 0.000 0.338 70 A C -2.463 175.005 177.584 -0.194 0.000 1.280 70 A CA -1.451 50.550 52.037 -0.061 0.000 0.809 70 A CB 0.190 19.091 19.000 -0.165 0.000 1.114 70 A HN 0.507 nan 8.150 nan 0.000 0.479 71 P HA 0.220 nan 4.420 nan 0.000 0.261 71 P C 1.246 178.389 177.300 -0.261 0.000 1.183 71 P CA 2.209 64.898 63.100 -0.684 0.000 0.761 71 P CB 0.730 32.163 31.700 -0.445 0.000 0.785 72 G N 2.627 111.340 108.800 -0.145 0.000 2.258 72 G HA2 -0.255 3.709 3.960 0.007 0.000 0.233 72 G HA3 -0.255 3.709 3.960 0.007 0.000 0.233 72 G C 0.366 175.292 174.900 0.044 0.000 1.006 72 G CA -0.449 44.672 45.100 0.034 0.000 0.620 72 G HN 0.535 nan 8.290 nan 0.000 0.511 73 R N 1.106 121.619 120.500 0.023 0.000 2.543 73 R HA 0.473 4.817 4.340 0.007 0.000 0.277 73 R C 1.853 178.228 176.300 0.124 0.000 1.074 73 R CA 0.627 56.785 56.100 0.097 0.000 1.076 73 R CB 0.834 31.207 30.300 0.121 0.000 0.993 73 R HN 0.420 nan 8.270 nan 0.000 0.459 74 S N 0.754 116.542 115.700 0.147 0.000 2.548 74 S HA 0.271 4.745 4.470 0.007 0.000 0.215 74 S C 0.508 175.204 174.600 0.160 0.000 0.976 74 S CA 0.121 58.400 58.200 0.131 0.000 0.908 74 S CB 0.547 63.798 63.200 0.085 0.000 0.781 74 S HN 0.614 nan 8.310 nan 0.000 0.519 75 A N 0.700 123.663 122.820 0.239 0.000 2.588 75 A HA 0.664 4.988 4.320 0.007 0.000 0.290 75 A C -0.775 176.921 177.584 0.186 0.000 1.136 75 A CA -0.896 51.279 52.037 0.229 0.000 0.681 75 A CB 0.418 19.598 19.000 0.299 0.000 1.282 75 A HN 0.183 nan 8.150 nan 0.000 0.421 76 I N 2.196 122.837 120.570 0.118 0.000 2.710 76 I HA 0.226 4.400 4.170 0.007 0.000 0.286 76 I C 0.673 176.717 176.117 -0.122 0.000 1.181 76 I CA 0.816 62.137 61.300 0.035 0.000 1.430 76 I CB 0.304 38.323 38.000 0.032 0.000 1.367 76 I HN 0.681 nan 8.210 nan 0.000 0.577 77 S N 6.873 122.469 115.700 -0.175 0.000 2.561 77 S HA 0.711 5.185 4.470 0.007 0.000 0.303 77 S C -0.682 173.840 174.600 -0.129 0.000 1.110 77 S CA -0.862 57.079 58.200 -0.432 0.000 1.034 77 S CB 1.668 64.531 63.200 -0.561 0.000 1.010 77 S HN 0.367 nan 8.310 nan 0.000 0.482 78 I N 2.816 123.306 120.570 -0.133 0.000 2.321 78 I HA 0.303 4.477 4.170 0.007 0.000 0.291 78 I C 0.032 176.178 176.117 0.048 0.000 0.998 78 I CA -0.602 60.693 61.300 -0.009 0.000 1.227 78 I CB 1.093 39.077 38.000 -0.026 0.000 1.368 78 I HN 0.570 nan 8.210 nan 0.000 0.466 79 E N 6.172 126.457 120.200 0.142 0.000 2.290 79 E HA 0.068 4.422 4.350 0.007 0.000 0.277 79 E C 0.727 177.423 176.600 0.160 0.000 1.035 79 E CA -0.030 56.472 56.400 0.171 0.000 0.873 79 E CB 1.383 31.222 29.700 0.232 0.000 1.029 79 E HN 0.516 nan 8.360 nan 0.000 0.419 80 R N 3.364 123.960 120.500 0.160 0.000 2.127 80 R HA 0.177 4.521 4.340 0.007 0.000 0.217 80 R C 0.615 177.097 176.300 0.303 0.000 1.074 80 R CA 0.550 56.762 56.100 0.187 0.000 0.991 80 R CB 0.458 30.854 30.300 0.160 0.000 0.895 80 R HN 0.584 nan 8.270 nan 0.000 0.450 81 I N 0.166 120.895 120.570 0.264 0.000 2.722 81 I HA 0.456 4.630 4.170 0.007 0.000 0.295 81 I C -1.763 174.469 176.117 0.192 0.000 1.161 81 I CA -1.011 60.443 61.300 0.257 0.000 1.032 81 I CB 2.235 40.373 38.000 0.229 0.000 1.244 81 I HN 0.086 nan 8.210 nan 0.000 0.421 82 A N 6.704 129.652 122.820 0.213 0.000 2.317 82 A HA 0.766 5.090 4.320 0.007 0.000 0.327 82 A C -1.256 176.502 177.584 0.290 0.000 1.178 82 A CA -0.465 51.727 52.037 0.258 0.000 0.817 82 A CB 1.418 20.614 19.000 0.326 0.000 1.189 82 A HN 0.432 nan 8.150 nan 0.000 0.489 83 V N 2.401 122.423 119.914 0.181 0.000 2.513 83 V HA 0.245 4.369 4.120 0.007 0.000 0.299 83 V C 0.420 176.390 176.094 -0.207 0.000 1.035 83 V CA -0.843 61.479 62.300 0.037 0.000 0.889 83 V CB 1.733 33.553 31.823 -0.005 0.000 0.988 83 V HN 0.902 nan 8.190 nan 0.000 0.440 84 N N 3.397 121.841 118.700 -0.427 0.000 3.103 84 N HA 0.422 5.166 4.740 0.007 0.000 0.305 84 N C -0.396 174.872 175.510 -0.403 0.000 1.232 84 N CA 0.353 52.907 53.050 -0.828 0.000 1.190 84 N CB -0.113 37.974 38.487 -0.667 0.000 1.461 84 N HN 0.924 nan 8.380 nan 0.000 0.538 85 A N 1.336 123.989 122.820 -0.278 0.000 2.605 85 A HA 0.623 4.947 4.320 0.007 0.000 0.294 85 A C -1.279 176.253 177.584 -0.087 0.000 1.062 85 A CA -0.675 51.269 52.037 -0.156 0.000 0.682 85 A CB 0.987 19.918 19.000 -0.114 0.000 1.278 85 A HN 0.264 nan 8.150 nan 0.000 0.410 86 I N 1.440 121.951 120.570 -0.098 0.000 2.439 86 I HA 0.446 4.620 4.170 0.007 0.000 0.285 86 I C -1.291 174.760 176.117 -0.111 0.000 1.021 86 I CA -0.230 61.003 61.300 -0.112 0.000 1.091 86 I CB 2.139 39.963 38.000 -0.295 0.000 1.242 86 I HN 0.590 nan 8.210 nan 0.000 0.439 87 D N 5.679 126.055 120.400 -0.039 0.000 2.472 87 D HA 0.390 5.034 4.640 0.007 0.000 0.248 87 D C -0.373 175.941 176.300 0.023 0.000 1.271 87 D CA -0.136 53.846 54.000 -0.031 0.000 0.888 87 D CB 1.375 42.158 40.800 -0.029 0.000 1.337 87 D HN 0.569 nan 8.370 nan 0.000 0.526 88 A N 2.464 125.319 122.820 0.058 0.000 2.409 88 A HA 0.273 4.597 4.320 0.007 0.000 0.262 88 A C 1.442 179.029 177.584 0.006 0.000 1.113 88 A CA -0.288 51.830 52.037 0.136 0.000 0.790 88 A CB 0.679 19.887 19.000 0.347 0.000 1.046 88 A HN 0.534 nan 8.150 nan 0.000 0.496 89 R N 1.709 122.155 120.500 -0.090 0.000 2.153 89 R HA 0.098 4.442 4.340 0.007 0.000 0.218 89 R C 0.350 176.593 176.300 -0.095 0.000 1.072 89 R CA 1.214 57.257 56.100 -0.096 0.000 0.990 89 R CB -0.207 30.018 30.300 -0.124 0.000 0.889 89 R HN 0.857 nan 8.270 nan 0.000 0.452 90 I N -2.286 118.195 120.570 -0.150 0.000 2.969 90 I HA 0.583 4.756 4.170 0.007 0.000 0.307 90 I C -2.795 173.359 176.117 0.061 0.000 1.149 90 I CA -3.121 58.136 61.300 -0.072 0.000 1.008 90 I CB 2.550 40.482 38.000 -0.113 0.000 1.232 90 I HN -0.206 nan 8.210 nan 0.000 0.435 91 P HA 0.140 nan 4.420 nan 0.000 0.274 91 P C -1.170 176.295 177.300 0.275 0.000 1.246 91 P CA 0.012 63.229 63.100 0.195 0.000 0.795 91 P CB 0.681 32.451 31.700 0.117 0.000 1.006 92 D N -0.496 120.050 120.400 0.242 0.000 2.447 92 D HA 0.010 4.654 4.640 0.007 0.000 0.265 92 D C 0.633 176.981 176.300 0.080 0.000 1.250 92 D CA -0.483 53.569 54.000 0.087 0.000 1.046 92 D CB -0.778 39.920 40.800 -0.171 0.000 1.095 92 D HN 0.318 nan 8.370 nan 0.000 0.555 93 N N -0.807 117.911 118.700 0.029 0.000 2.635 93 N HA -0.088 4.656 4.740 0.007 0.000 0.191 93 N C 0.212 175.751 175.510 0.048 0.000 1.155 93 N CA 0.275 53.360 53.050 0.059 0.000 0.927 93 N CB 0.190 38.711 38.487 0.057 0.000 0.976 93 N HN 0.353 nan 8.380 nan 0.000 0.448 94 E N -0.622 119.604 120.200 0.043 0.000 2.538 94 E HA 0.111 4.465 4.350 0.007 0.000 0.207 94 E C 0.989 177.621 176.600 0.054 0.000 1.002 94 E CA -0.102 56.324 56.400 0.045 0.000 0.952 94 E CB 0.838 30.562 29.700 0.040 0.000 1.031 94 E HN 0.316 nan 8.360 nan 0.000 0.476 95 G N 2.425 111.266 108.800 0.067 0.000 2.147 95 G HA2 -0.231 3.733 3.960 0.007 0.000 0.244 95 G HA3 -0.231 3.733 3.960 0.007 0.000 0.244 95 G C -0.001 174.942 174.900 0.072 0.000 1.005 95 G CA 0.076 45.216 45.100 0.066 0.000 0.713 95 G HN -0.017 nan 8.290 nan 0.000 0.515 96 K N 0.295 120.754 120.400 0.098 0.000 2.213 96 K HA 0.486 4.810 4.320 0.007 0.000 0.270 96 K C -0.085 176.597 176.600 0.137 0.000 1.002 96 K CA -0.726 55.620 56.287 0.098 0.000 0.868 96 K CB 1.979 34.542 32.500 0.106 0.000 1.093 96 K HN 0.291 nan 8.250 nan 0.000 0.454 97 K N 4.680 125.124 120.400 0.073 0.000 2.484 97 K HA 0.317 4.641 4.320 0.007 0.000 0.226 97 K C -0.432 176.153 176.600 -0.025 0.000 1.031 97 K CA -0.332 55.996 56.287 0.068 0.000 1.026 97 K CB 0.245 32.774 32.500 0.048 0.000 1.412 97 K HN 0.558 nan 8.250 nan 0.000 0.492 98 I N 3.143 123.636 120.570 -0.128 0.000 2.529 98 I HA 0.073 4.247 4.170 0.007 0.000 0.284 98 I C 0.117 176.127 176.117 -0.178 0.000 1.082 98 I CA 0.222 61.374 61.300 -0.246 0.000 1.406 98 I CB 0.888 38.553 38.000 -0.559 0.000 1.405 98 I HN 0.487 nan 8.210 nan 0.000 0.548 99 E N 4.983 125.103 120.200 -0.133 0.000 2.272 99 E HA 0.206 4.560 4.350 0.007 0.000 0.269 99 E C -1.310 175.234 176.600 -0.094 0.000 0.877 99 E CA -0.890 55.453 56.400 -0.095 0.000 0.755 99 E CB 1.581 31.245 29.700 -0.060 0.000 1.192 99 E HN 0.475 nan 8.360 nan 0.000 0.422 100 D N 2.634 122.984 120.400 -0.083 0.000 3.091 100 D HA -0.217 4.427 4.640 0.007 0.000 0.215 100 D C -0.551 175.696 176.300 -0.089 0.000 1.214 100 D CA 1.429 55.383 54.000 -0.077 0.000 0.870 100 D CB -0.369 40.396 40.800 -0.059 0.000 0.874 100 D HN 0.504 nan 8.370 nan 0.000 0.393 101 E N 0.635 120.770 120.200 -0.109 0.000 2.335 101 E HA 0.357 4.711 4.350 0.007 0.000 0.280 101 E C -2.771 173.757 176.600 -0.121 0.000 0.918 101 E CA -1.715 54.617 56.400 -0.113 0.000 0.765 101 E CB 2.551 32.170 29.700 -0.136 0.000 1.218 101 E HN -0.113 nan 8.360 nan 0.000 0.425 102 P HA 0.173 nan 4.420 nan 0.000 0.276 102 P C 0.401 177.626 177.300 -0.126 0.000 1.244 102 P CA -0.087 62.929 63.100 -0.140 0.000 0.801 102 P CB 1.285 32.911 31.700 -0.124 0.000 1.006 103 I N 0.381 120.839 120.570 -0.187 0.000 2.339 103 I HA -0.038 4.136 4.170 0.007 0.000 0.245 103 I C 0.676 176.748 176.117 -0.075 0.000 1.096 103 I CA 1.194 62.437 61.300 -0.096 0.000 1.408 103 I CB 0.108 37.987 38.000 -0.201 0.000 1.092 103 I HN 0.035 nan 8.210 nan 0.000 0.423 104 V N 2.324 122.157 119.914 -0.134 0.000 2.385 104 V HA 0.294 4.418 4.120 0.007 0.000 0.277 104 V C -2.463 173.580 176.094 -0.084 0.000 1.012 104 V CA -1.526 60.720 62.300 -0.089 0.000 0.832 104 V CB 1.023 32.748 31.823 -0.163 0.000 1.028 104 V HN -0.014 nan 8.190 nan 0.000 0.436 105 P HA 0.172 nan 4.420 nan 0.000 0.262 105 P C 1.155 178.439 177.300 -0.028 0.000 1.182 105 P CA 1.705 64.778 63.100 -0.045 0.000 0.761 105 P CB 0.634 32.316 31.700 -0.029 0.000 0.795 106 G N 1.688 110.471 108.800 -0.030 0.000 2.234 106 G HA2 -0.239 3.725 3.960 0.007 0.000 0.260 106 G HA3 -0.239 3.725 3.960 0.007 0.000 0.260 106 G C 0.532 175.433 174.900 0.002 0.000 0.987 106 G CA 0.139 45.232 45.100 -0.012 0.000 0.625 106 G HN 0.863 nan 8.290 nan 0.000 0.532 107 A N 0.718 123.538 122.820 0.000 0.000 2.296 107 A HA 0.731 5.055 4.320 0.007 0.000 0.264 107 A C -1.462 176.126 177.584 0.005 0.000 1.097 107 A CA -0.630 51.434 52.037 0.045 0.000 0.811 107 A CB 0.049 19.056 19.000 0.012 0.000 1.072 107 A HN 0.213 nan 8.150 nan 0.000 0.495 108 P HA 0.073 nan 4.420 nan 0.000 0.265 108 P C 0.759 177.978 177.300 -0.135 0.000 1.187 108 P CA 0.340 63.327 63.100 -0.189 0.000 0.766 108 P CB 0.321 31.723 31.700 -0.497 0.000 0.820 109 T N 0.389 114.858 114.554 -0.141 0.000 2.803 109 T HA 0.048 4.402 4.350 0.007 0.000 0.269 109 T C 0.734 175.376 174.700 -0.096 0.000 1.052 109 T CA 1.714 63.740 62.100 -0.122 0.000 1.136 109 T CB -0.128 68.674 68.868 -0.110 0.000 0.864 109 T HN 0.660 nan 8.240 nan 0.000 0.467 110 A N -0.609 122.120 122.820 -0.151 0.000 2.610 110 A HA 0.716 5.040 4.320 0.007 0.000 0.291 110 A C -2.153 175.241 177.584 -0.316 0.000 1.086 110 A CA -0.860 51.119 52.037 -0.097 0.000 0.677 110 A CB 1.042 19.956 19.000 -0.142 0.000 1.278 110 A HN 0.254 nan 8.150 nan 0.000 0.414 111 Y N -0.626 119.647 120.300 -0.045 0.000 2.442 111 Y HA 0.569 5.123 4.550 0.006 0.000 0.344 111 Y C -0.460 175.406 175.900 -0.057 0.000 0.976 111 Y CA -0.383 57.653 58.100 -0.107 0.000 1.040 111 Y CB 2.150 40.538 38.460 -0.121 0.000 1.228 111 Y HN 0.649 nan 8.280 nan 0.000 0.451 112 F N 1.334 121.408 119.950 0.207 0.000 2.389 112 F HA 0.223 4.754 4.527 0.007 0.000 0.337 112 F C 0.976 176.846 175.800 0.117 0.000 1.112 112 F CA -0.495 57.586 58.000 0.134 0.000 1.192 112 F CB 1.143 40.200 39.000 0.096 0.000 1.185 112 F HN 0.381 nan 8.300 nan 0.000 0.552 113 S N 0.866 116.760 115.700 0.323 0.000 2.568 113 S HA 0.016 4.490 4.470 0.007 0.000 0.282 113 S C 0.882 175.565 174.600 0.140 0.000 1.338 113 S CA -0.210 58.104 58.200 0.189 0.000 1.045 113 S CB 0.562 63.856 63.200 0.156 0.000 0.873 113 S HN 0.788 nan 8.310 nan 0.000 0.516 114 T N 3.131 117.736 114.554 0.086 0.000 3.134 114 T HA 0.339 4.693 4.350 0.007 0.000 0.260 114 T C 0.502 175.218 174.700 0.025 0.000 1.027 114 T CA -0.345 61.787 62.100 0.054 0.000 0.913 114 T CB -0.446 68.443 68.868 0.035 0.000 1.046 114 T HN 0.461 nan 8.240 nan 0.000 0.553 115 L N 2.529 123.766 121.223 0.024 0.000 2.418 115 L HA 0.374 4.717 4.340 0.007 0.000 0.265 115 L C -1.849 175.019 176.870 -0.004 0.000 1.143 115 L CA -2.469 52.372 54.840 0.001 0.000 0.809 115 L CB 0.508 42.565 42.059 -0.004 0.000 1.124 115 L HN -0.048 nan 8.230 nan 0.000 0.456 116 P HA 0.069 nan 4.420 nan 0.000 0.238 116 P C 0.985 178.268 177.300 -0.028 0.000 1.794 116 P CA -0.119 62.968 63.100 -0.022 0.000 1.088 116 P CB -0.193 31.493 31.700 -0.023 0.000 1.923 117 I N -0.485 120.071 120.570 -0.023 0.000 2.194 117 I HA -0.251 3.923 4.170 0.007 0.000 0.246 117 I C 1.532 177.623 176.117 -0.043 0.000 1.093 117 I CA 1.482 62.766 61.300 -0.027 0.000 1.355 117 I CB -0.744 37.250 38.000 -0.009 0.000 1.046 117 I HN -0.066 nan 8.210 nan 0.000 0.413 118 K N 1.828 122.202 120.400 -0.043 0.000 2.057 118 K HA -0.069 4.255 4.320 0.007 0.000 0.206 118 K C 2.074 178.637 176.600 -0.062 0.000 1.050 118 K CA 1.467 57.725 56.287 -0.049 0.000 0.935 118 K CB -0.378 32.099 32.500 -0.038 0.000 0.715 118 K HN 0.506 nan 8.250 nan 0.000 0.439 119 K N 0.475 120.845 120.400 -0.050 0.000 2.097 119 K HA 0.012 4.336 4.320 0.007 0.000 0.205 119 K C 2.255 178.817 176.600 -0.064 0.000 1.050 119 K CA 0.829 57.087 56.287 -0.049 0.000 0.938 119 K CB -0.106 32.373 32.500 -0.035 0.000 0.718 119 K HN 0.066 nan 8.250 nan 0.000 0.442 120 I N 1.070 121.601 120.570 -0.065 0.000 2.202 120 I HA -0.285 3.889 4.170 0.007 0.000 0.242 120 I C 2.653 178.702 176.117 -0.113 0.000 1.091 120 I CA 1.096 62.352 61.300 -0.072 0.000 1.368 120 I CB -0.146 37.818 38.000 -0.060 0.000 1.058 120 I HN 0.218 nan 8.210 nan 0.000 0.410 121 M N 0.703 120.213 119.600 -0.150 0.000 2.108 121 M HA -0.254 4.230 4.480 0.007 0.000 0.261 121 M C 2.386 178.406 176.300 -0.465 0.000 1.066 121 M CA 1.804 56.930 55.300 -0.291 0.000 1.107 121 M CB -0.172 32.276 32.600 -0.254 0.000 1.356 121 M HN 0.025 nan 8.290 nan 0.000 0.406 122 K N 0.579 120.820 120.400 -0.265 0.000 2.057 122 K HA -0.225 4.099 4.320 0.007 0.000 0.207 122 K C 1.948 178.497 176.600 -0.086 0.000 1.049 122 K CA 1.698 57.883 56.287 -0.170 0.000 0.931 122 K CB -0.200 32.257 32.500 -0.072 0.000 0.714 122 K HN 0.196 nan 8.250 nan 0.000 0.440 123 K N 1.137 121.493 120.400 -0.072 0.000 2.097 123 K HA -0.008 4.316 4.320 0.007 0.000 0.205 123 K C 2.186 178.779 176.600 -0.011 0.000 1.050 123 K CA 0.950 57.219 56.287 -0.030 0.000 0.938 123 K CB -0.270 32.211 32.500 -0.032 0.000 0.718 123 K HN 0.138 nan 8.250 nan 0.000 0.442 124 L N -0.372 120.828 121.223 -0.039 0.000 2.046 124 L HA -0.222 4.122 4.340 0.007 0.000 0.208 124 L C 2.269 179.215 176.870 0.127 0.000 1.077 124 L CA 1.712 56.563 54.840 0.018 0.000 0.747 124 L CB -0.553 41.505 42.059 -0.000 0.000 0.896 124 L HN 0.427 nan 8.230 nan 0.000 0.432 125 H N -0.470 118.610 119.070 0.017 0.000 2.387 125 H HA -0.159 4.400 4.556 0.005 0.000 0.299 125 H C 2.099 177.436 175.328 0.015 0.000 1.090 125 H CA 1.068 57.129 56.048 0.021 0.000 1.332 125 H CB 0.188 29.965 29.762 0.025 0.000 1.386 125 H HN 0.424 nan 8.280 nan 0.000 0.516 126 E N 0.510 120.791 120.200 0.135 0.000 2.204 126 E HA -0.104 4.250 4.350 0.007 0.000 0.195 126 E C 1.769 178.400 176.600 0.052 0.000 0.990 126 E CA 0.332 56.776 56.400 0.073 0.000 0.821 126 E CB 0.207 29.934 29.700 0.044 0.000 0.750 126 E HN 0.266 nan 8.360 nan 0.000 0.477 127 R N -0.300 120.232 120.500 0.053 0.000 2.310 127 R HA 0.055 4.399 4.340 0.007 0.000 0.202 127 R C 0.928 177.251 176.300 0.039 0.000 0.933 127 R CA 0.668 56.789 56.100 0.035 0.000 1.054 127 R CB 0.412 30.726 30.300 0.023 0.000 0.985 127 R HN 0.286 nan 8.270 nan 0.000 0.489 128 G N 1.614 110.446 108.800 0.054 0.000 2.160 128 G HA2 -0.253 3.711 3.960 0.007 0.000 0.244 128 G HA3 -0.253 3.711 3.960 0.007 0.000 0.244 128 G C 0.086 175.016 174.900 0.049 0.000 1.022 128 G CA -0.066 45.059 45.100 0.041 0.000 0.741 128 G HN 0.301 nan 8.290 nan 0.000 0.508 129 I N 2.174 122.792 120.570 0.081 0.000 2.328 129 I HA 0.271 4.445 4.170 0.007 0.000 0.287 129 I C -1.836 174.367 176.117 0.145 0.000 1.012 129 I CA -2.435 58.918 61.300 0.088 0.000 1.195 129 I CB 1.623 39.664 38.000 0.069 0.000 1.350 129 I HN -0.117 nan 8.210 nan 0.000 0.464 130 P HA 0.191 nan 4.420 nan 0.000 0.264 130 P C -0.752 176.678 177.300 0.216 0.000 1.193 130 P CA 0.107 63.284 63.100 0.129 0.000 0.763 130 P CB 1.074 32.826 31.700 0.088 0.000 0.810 131 A N 3.502 126.528 122.820 0.344 0.000 2.605 131 A HA 0.746 5.070 4.320 0.007 0.000 0.294 131 A C -1.688 176.157 177.584 0.435 0.000 1.062 131 A CA -0.626 51.591 52.037 0.300 0.000 0.682 131 A CB 1.220 20.309 19.000 0.149 0.000 1.278 131 A HN 0.608 nan 8.150 nan 0.000 0.410 132 Y N -0.882 119.507 120.300 0.149 0.000 2.670 132 Y HA 0.829 5.382 4.550 0.005 0.000 0.334 132 Y C -1.319 174.635 175.900 0.090 0.000 1.185 132 Y CA -1.593 56.582 58.100 0.125 0.000 1.053 132 Y CB 0.649 39.175 38.460 0.112 0.000 1.298 132 Y HN 0.421 nan 8.280 nan 0.000 0.459 133 I N 2.285 122.955 120.570 0.166 0.000 2.342 133 I HA 0.373 4.547 4.170 0.007 0.000 0.291 133 I C 0.204 176.414 176.117 0.155 0.000 1.010 133 I CA -0.013 61.329 61.300 0.071 0.000 1.308 133 I CB 1.257 39.310 38.000 0.089 0.000 1.400 133 I HN 0.662 nan 8.210 nan 0.000 0.488 134 S N 4.623 120.351 115.700 0.048 0.000 2.508 134 S HA 0.400 4.874 4.470 0.007 0.000 0.284 134 S C 0.576 175.263 174.600 0.145 0.000 1.192 134 S CA -0.483 57.801 58.200 0.140 0.000 1.070 134 S CB 0.318 63.565 63.200 0.079 0.000 1.004 134 S HN 0.663 nan 8.310 nan 0.000 0.493 135 N N 1.938 120.730 118.700 0.153 0.000 2.230 135 N HA 0.185 4.929 4.740 0.007 0.000 0.202 135 N C -0.893 174.689 175.510 0.121 0.000 1.119 135 N CA -0.187 52.946 53.050 0.140 0.000 0.851 135 N CB 0.765 39.330 38.487 0.129 0.000 0.990 135 N HN 0.380 nan 8.380 nan 0.000 0.497 136 S N -0.238 115.528 115.700 0.110 0.000 2.649 136 S HA 0.525 4.999 4.470 0.007 0.000 0.274 136 S C -0.450 174.195 174.600 0.074 0.000 1.176 136 S CA -0.651 57.599 58.200 0.083 0.000 0.988 136 S CB 1.075 64.311 63.200 0.059 0.000 1.071 136 S HN 0.154 nan 8.310 nan 0.000 0.478 137 A N 3.163 126.027 122.820 0.073 0.000 2.337 137 A HA 0.676 5.000 4.320 0.007 0.000 0.227 137 A C 1.323 178.925 177.584 0.029 0.000 1.259 137 A CA 0.521 52.605 52.037 0.078 0.000 0.870 137 A CB -1.171 17.830 19.000 0.003 0.000 0.927 137 A HN 2.153 nan 8.150 nan 0.000 0.497 138 G N -1.109 107.701 108.800 0.016 0.000 2.698 138 G HA2 -0.121 3.843 3.960 0.007 0.000 0.225 138 G HA3 -0.121 3.843 3.960 0.007 0.000 0.225 138 G C -0.148 174.777 174.900 0.043 0.000 1.345 138 G CA -0.209 44.899 45.100 0.014 0.000 0.871 138 G HN 0.660 nan 8.290 nan 0.000 0.540 139 L N 0.144 121.409 121.223 0.070 0.000 3.347 139 L HA 0.383 4.727 4.340 0.007 0.000 0.306 139 L C 0.385 177.374 176.870 0.199 0.000 1.301 139 L CA -0.414 54.481 54.840 0.091 0.000 0.985 139 L CB 0.171 42.255 42.059 0.042 0.000 1.400 139 L HN 0.583 nan 8.230 nan 0.000 0.601 140 Y N -0.303 120.015 120.300 0.031 0.000 3.136 140 Y HA 0.337 4.891 4.550 0.006 0.000 0.366 140 Y C 1.293 177.188 175.900 -0.008 0.000 1.255 140 Y CA -0.212 57.918 58.100 0.049 0.000 1.071 140 Y CB 0.328 38.730 38.460 -0.096 0.000 1.301 140 Y HN -0.099 nan 8.280 nan 0.000 0.848 141 L N -0.188 120.567 121.223 -0.781 0.000 2.156 141 L HA -0.136 4.208 4.340 0.007 0.000 0.208 141 L C 2.238 178.943 176.870 -0.276 0.000 1.095 141 L CA 1.531 55.913 54.840 -0.762 0.000 0.770 141 L CB -0.532 40.712 42.059 -1.359 0.000 0.914 141 L HN 0.478 nan 8.230 nan 0.000 0.439 142 S N -0.138 115.380 115.700 -0.304 0.000 2.348 142 S HA -0.226 4.248 4.470 0.007 0.000 0.221 142 S C 1.753 176.146 174.600 -0.345 0.000 1.033 142 S CA 1.861 59.870 58.200 -0.320 0.000 1.010 142 S CB -0.465 62.441 63.200 -0.489 0.000 0.891 142 S HN 0.488 nan 8.310 nan 0.000 0.442 143 N N 0.240 118.846 118.700 -0.156 0.000 2.166 143 N HA -0.158 4.586 4.740 0.007 0.000 0.186 143 N C 1.602 177.196 175.510 0.141 0.000 1.019 143 N CA 1.201 54.241 53.050 -0.017 0.000 0.856 143 N CB -0.389 38.127 38.487 0.048 0.000 0.993 143 N HN 0.438 nan 8.380 nan 0.000 0.426 144 Y N 0.961 121.284 120.300 0.039 0.000 2.081 144 Y HA -0.250 4.304 4.550 0.006 0.000 0.280 144 Y C 2.275 178.247 175.900 0.120 0.000 1.163 144 Y CA 2.319 60.483 58.100 0.107 0.000 1.135 144 Y CB -0.775 37.764 38.460 0.133 0.000 0.970 144 Y HN 0.092 nan 8.280 nan 0.000 0.498 145 V N -1.143 118.878 119.914 0.178 0.000 2.427 145 V HA -0.291 3.833 4.120 0.007 0.000 0.248 145 V C 2.381 178.437 176.094 -0.063 0.000 1.051 145 V CA 2.041 64.343 62.300 0.003 0.000 1.048 145 V CB -1.062 30.836 31.823 0.125 0.000 0.666 145 V HN 0.607 nan 8.190 nan 0.000 0.456 146 M N -0.655 119.010 119.600 0.108 0.000 2.080 146 M HA -0.190 4.294 4.480 0.007 0.000 0.260 146 M C 2.303 178.669 176.300 0.111 0.000 1.068 146 M CA 2.547 57.955 55.300 0.180 0.000 1.109 146 M CB -0.396 32.320 32.600 0.194 0.000 1.342 146 M HN 0.507 nan 8.290 nan 0.000 0.405 147 Y N 0.992 121.308 120.300 0.028 0.000 2.145 147 Y HA -0.219 4.335 4.550 0.006 0.000 0.286 147 Y C 1.900 177.798 175.900 -0.004 0.000 1.145 147 Y CA 1.999 60.133 58.100 0.057 0.000 1.148 147 Y CB -0.358 38.135 38.460 0.056 0.000 0.981 147 Y HN 0.200 nan 8.280 nan 0.000 0.507 148 L N -1.059 120.177 121.223 0.021 0.000 2.079 148 L HA -0.254 4.090 4.340 0.007 0.000 0.210 148 L C 2.788 179.597 176.870 -0.101 0.000 1.081 148 L CA 1.620 56.426 54.840 -0.057 0.000 0.752 148 L CB -0.776 41.175 42.059 -0.180 0.000 0.896 148 L HN 0.219 nan 8.230 nan 0.000 0.433 149 S N -0.005 115.613 115.700 -0.137 0.000 2.355 149 S HA -0.108 4.366 4.470 0.007 0.000 0.222 149 S C 1.967 176.485 174.600 -0.136 0.000 1.031 149 S CA 1.071 59.214 58.200 -0.094 0.000 0.993 149 S CB -0.135 63.076 63.200 0.018 0.000 0.859 149 S HN 0.295 nan 8.310 nan 0.000 0.453 150 L N 0.350 121.430 121.223 -0.238 0.000 2.141 150 L HA -0.058 4.286 4.340 0.007 0.000 0.209 150 L C 2.511 178.891 176.870 -0.816 0.000 1.094 150 L CA 1.548 56.117 54.840 -0.452 0.000 0.763 150 L CB -0.534 41.256 42.059 -0.449 0.000 0.908 150 L HN 0.443 nan 8.230 nan 0.000 0.437 151 H N -1.039 117.501 119.070 -0.883 0.000 2.389 151 H HA -0.217 4.343 4.556 0.006 0.000 0.299 151 H C 2.279 177.372 175.328 -0.392 0.000 1.081 151 H CA 2.007 57.613 56.048 -0.738 0.000 1.345 151 H CB 0.012 29.538 29.762 -0.394 0.000 1.393 151 H HN 0.325 nan 8.280 nan 0.000 0.520 152 H N -0.946 117.883 119.070 -0.401 0.000 2.353 152 H HA -0.111 4.449 4.556 0.006 0.000 0.300 152 H C 2.578 177.629 175.328 -0.462 0.000 1.090 152 H CA 1.894 57.698 56.048 -0.406 0.000 1.327 152 H CB -0.217 29.356 29.762 -0.315 0.000 1.383 152 H HN 0.321 nan 8.280 nan 0.000 0.508 153 S N -0.641 114.904 115.700 -0.258 0.000 2.368 153 S HA -0.155 4.319 4.470 0.007 0.000 0.225 153 S C 2.317 176.749 174.600 -0.280 0.000 1.030 153 S CA 1.090 59.143 58.200 -0.244 0.000 0.999 153 S CB -0.609 62.487 63.200 -0.174 0.000 0.844 153 S HN 0.600 nan 8.310 nan 0.000 0.459 154 A N -0.094 122.511 122.820 -0.358 0.000 1.968 154 A HA 0.037 4.361 4.320 0.007 0.000 0.217 154 A C 2.277 179.702 177.584 -0.266 0.000 1.169 154 A CA 1.874 53.756 52.037 -0.259 0.000 0.638 154 A CB -0.976 17.895 19.000 -0.215 0.000 0.812 154 A HN 0.579 nan 8.150 nan 0.000 0.446 155 T N -0.805 113.495 114.554 -0.423 0.000 3.031 155 T HA 0.052 4.406 4.350 0.007 0.000 0.254 155 T C 1.524 176.008 174.700 -0.361 0.000 1.060 155 T CA 0.946 62.807 62.100 -0.399 0.000 1.135 155 T CB 0.081 68.614 68.868 -0.558 0.000 0.896 155 T HN 0.281 nan 8.240 nan 0.000 0.472 156 K N 0.072 120.189 120.400 -0.472 0.000 2.373 156 K HA 0.373 4.697 4.320 0.007 0.000 0.200 156 K C 1.504 177.981 176.600 -0.205 0.000 1.054 156 K CA 0.586 56.618 56.287 -0.423 0.000 1.065 156 K CB 0.860 32.859 32.500 -0.834 0.000 0.886 156 K HN 0.364 nan 8.250 nan 0.000 0.546 157 G N 1.829 110.523 108.800 -0.176 0.000 2.176 157 G HA2 -0.299 3.665 3.960 0.007 0.000 0.253 157 G HA3 -0.299 3.665 3.960 0.007 0.000 0.253 157 G C -0.138 174.814 174.900 0.086 0.000 0.979 157 G CA 0.813 45.899 45.100 -0.023 0.000 0.641 157 G HN 0.397 nan 8.290 nan 0.000 0.530 158 Y N -1.563 118.724 120.300 -0.021 0.000 2.552 158 Y HA 0.764 5.318 4.550 0.007 0.000 0.337 158 Y C -2.940 173.014 175.900 0.091 0.000 1.094 158 Y CA -2.607 55.501 58.100 0.014 0.000 1.028 158 Y CB 0.939 39.404 38.460 0.009 0.000 1.321 158 Y HN 0.088 nan 8.280 nan 0.000 0.456 159 P HA 0.166 nan 4.420 nan 0.000 0.272 159 P C -0.469 176.869 177.300 0.064 0.000 1.230 159 P CA -0.207 62.979 63.100 0.143 0.000 0.788 159 P CB 1.885 33.621 31.700 0.061 0.000 0.949 160 K N 0.712 121.146 120.400 0.058 0.000 2.097 160 K HA 0.011 4.335 4.320 0.007 0.000 0.205 160 K C 0.964 177.568 176.600 0.007 0.000 1.050 160 K CA 1.394 57.697 56.287 0.027 0.000 0.938 160 K CB -0.154 32.360 32.500 0.023 0.000 0.718 160 K HN 0.501 nan 8.250 nan 0.000 0.442 161 M N 0.096 119.696 119.600 0.001 0.000 2.395 161 M HA 0.232 4.716 4.480 0.007 0.000 0.307 161 M C -1.015 175.273 176.300 -0.020 0.000 1.091 161 M CA -0.502 54.793 55.300 -0.009 0.000 0.919 161 M CB 2.551 35.142 32.600 -0.014 0.000 1.662 161 M HN -0.173 nan 8.290 nan 0.000 0.440 162 S N 1.428 117.122 115.700 -0.010 0.000 2.536 162 S HA 0.966 5.440 4.470 0.007 0.000 0.271 162 S C -0.932 173.694 174.600 0.043 0.000 1.134 162 S CA -0.330 57.870 58.200 0.001 0.000 0.897 162 S CB 1.976 65.186 63.200 0.018 0.000 1.094 162 S HN 1.000 nan 8.310 nan 0.000 0.473 163 G N 1.894 110.729 108.800 0.059 0.000 2.550 163 G HA2 0.639 4.602 3.960 0.007 0.000 0.293 163 G HA3 0.639 4.602 3.960 0.007 0.000 0.293 163 G C -2.363 172.638 174.900 0.167 0.000 1.402 163 G CA -0.534 44.638 45.100 0.120 0.000 0.784 163 G HN 0.643 nan 8.290 nan 0.000 0.482 164 F N -0.172 119.810 119.950 0.053 0.000 2.565 164 F HA 0.816 5.346 4.527 0.006 0.000 0.313 164 F C -0.673 175.111 175.800 -0.027 0.000 1.091 164 F CA -1.093 56.923 58.000 0.027 0.000 0.915 164 F CB 2.018 41.040 39.000 0.036 0.000 1.208 164 F HN 0.328 nan 8.300 nan 0.000 0.453 165 I N 4.694 125.152 120.570 -0.185 0.000 2.499 165 I HA 0.271 4.445 4.170 0.007 0.000 0.288 165 I C -1.106 175.024 176.117 0.021 0.000 1.048 165 I CA -0.590 60.695 61.300 -0.025 0.000 1.062 165 I CB 1.964 39.897 38.000 -0.110 0.000 1.238 165 I HN 0.592 nan 8.210 nan 0.000 0.426 166 H N 4.199 123.413 119.070 0.239 0.000 2.458 166 H HA 0.602 5.162 4.556 0.006 0.000 0.330 166 H C -0.462 174.934 175.328 0.114 0.000 1.111 166 H CA -0.428 55.770 56.048 0.249 0.000 1.245 166 H CB 1.908 31.800 29.762 0.217 0.000 1.456 166 H HN 0.384 nan 8.280 nan 0.000 0.488 167 V N 1.728 121.800 119.914 0.262 0.000 2.815 167 V HA 0.654 4.778 4.120 0.007 0.000 0.314 167 V C -2.830 173.353 176.094 0.148 0.000 1.064 167 V CA -2.727 59.670 62.300 0.163 0.000 0.952 167 V CB 2.065 33.965 31.823 0.128 0.000 1.020 167 V HN 0.577 nan 8.190 nan 0.000 0.439 168 P HA 0.345 nan 4.420 nan 0.000 0.279 168 P C -1.103 176.281 177.300 0.140 0.000 1.282 168 P CA -0.230 62.930 63.100 0.099 0.000 0.788 168 P CB 0.173 31.951 31.700 0.131 0.000 1.139 169 Y N -0.172 120.193 120.300 0.108 0.000 2.457 169 Y HA 0.103 4.657 4.550 0.007 0.000 0.341 169 Y C 1.170 177.128 175.900 0.095 0.000 1.240 169 Y CA 0.184 58.340 58.100 0.093 0.000 1.437 169 Y CB -0.406 38.091 38.460 0.061 0.000 1.328 169 Y HN 0.135 nan 8.280 nan 0.000 0.588 170 I N 0.375 121.116 120.570 0.284 0.000 2.664 170 I HA 0.380 4.553 4.170 0.007 0.000 0.308 170 I C -2.131 174.064 176.117 0.129 0.000 0.984 170 I CA -2.515 58.903 61.300 0.197 0.000 1.213 170 I CB 1.355 39.483 38.000 0.212 0.000 1.379 170 I HN 0.317 nan 8.210 nan 0.000 0.501 171 P HA -0.279 nan 4.420 nan 0.000 0.217 171 P C 1.186 178.491 177.300 0.009 0.000 1.158 171 P CA 2.231 65.359 63.100 0.047 0.000 0.887 171 P CB -0.106 31.623 31.700 0.050 0.000 0.792 172 E N -0.140 120.068 120.200 0.015 0.000 2.267 172 E HA -0.238 4.116 4.350 0.007 0.000 0.197 172 E C 1.763 178.336 176.600 -0.045 0.000 0.998 172 E CA 0.944 57.337 56.400 -0.012 0.000 0.830 172 E CB -0.901 28.796 29.700 -0.006 0.000 0.751 172 E HN 0.415 nan 8.360 nan 0.000 0.491 173 Q N -0.039 119.726 119.800 -0.057 0.000 2.378 173 Q HA -0.002 4.342 4.340 0.007 0.000 0.205 173 Q C 1.923 177.751 176.000 -0.285 0.000 0.954 173 Q CA 0.409 56.124 55.803 -0.147 0.000 0.901 173 Q CB 0.222 28.893 28.738 -0.113 0.000 0.981 173 Q HN 0.393 nan 8.270 nan 0.000 0.483 174 I N 0.482 120.920 120.570 -0.219 0.000 2.716 174 I HA -0.167 4.007 4.170 0.007 0.000 0.259 174 I C 2.049 178.084 176.117 -0.137 0.000 1.172 174 I CA 0.595 61.764 61.300 -0.218 0.000 1.478 174 I CB -0.798 37.129 38.000 -0.122 0.000 1.104 174 I HN 0.174 nan 8.210 nan 0.000 0.439 175 I N 2.453 122.966 120.570 -0.096 0.000 2.091 175 I HA -0.332 3.842 4.170 0.007 0.000 0.240 175 I C 2.108 178.185 176.117 -0.067 0.000 1.046 175 I CA 2.269 63.530 61.300 -0.066 0.000 1.306 175 I CB -1.742 36.228 38.000 -0.049 0.000 1.018 175 I HN 0.350 nan 8.210 nan 0.000 0.404 176 D N 0.262 120.615 120.400 -0.079 0.000 2.363 176 D HA -0.120 4.524 4.640 0.007 0.000 0.220 176 D C 1.674 177.929 176.300 -0.074 0.000 0.994 176 D CA 0.574 54.534 54.000 -0.067 0.000 0.890 176 D CB -0.201 40.562 40.800 -0.062 0.000 0.906 176 D HN 0.246 nan 8.370 nan 0.000 0.530 177 K N 0.640 120.980 120.400 -0.101 0.000 2.116 177 K HA 0.071 4.395 4.320 0.007 0.000 0.203 177 K C 2.188 178.751 176.600 -0.060 0.000 1.052 177 K CA 0.365 56.595 56.287 -0.095 0.000 0.952 177 K CB -0.257 32.156 32.500 -0.145 0.000 0.729 177 K HN 0.319 nan 8.250 nan 0.000 0.446 178 I N 1.138 121.674 120.570 -0.056 0.000 2.236 178 I HA -0.254 3.920 4.170 0.007 0.000 0.249 178 I C 2.382 178.483 176.117 -0.028 0.000 1.102 178 I CA 1.638 62.916 61.300 -0.036 0.000 1.365 178 I CB -0.762 37.218 38.000 -0.032 0.000 1.051 178 I HN 0.230 nan 8.210 nan 0.000 0.420 179 G N 0.813 109.595 108.800 -0.030 0.000 2.421 179 G HA2 -0.152 3.812 3.960 0.007 0.000 0.217 179 G HA3 -0.152 3.812 3.960 0.007 0.000 0.217 179 G C 1.431 176.318 174.900 -0.021 0.000 1.143 179 G CA 0.204 45.290 45.100 -0.023 0.000 0.784 179 G HN 0.190 nan 8.290 nan 0.000 0.541 180 K N 1.034 121.419 120.400 -0.025 0.000 2.591 180 K HA 0.134 4.458 4.320 0.007 0.000 0.197 180 K C 1.217 177.809 176.600 -0.014 0.000 1.026 180 K CA 0.215 56.490 56.287 -0.020 0.000 1.127 180 K CB -0.658 31.828 32.500 -0.024 0.000 0.871 180 K HN 0.350 nan 8.250 nan 0.000 0.507 181 G N 1.994 110.786 108.800 -0.014 0.000 2.370 181 G HA2 -0.218 3.746 3.960 0.007 0.000 0.295 181 G HA3 -0.218 3.746 3.960 0.007 0.000 0.295 181 G C -0.486 174.410 174.900 -0.006 0.000 1.045 181 G CA 0.072 45.166 45.100 -0.009 0.000 1.199 181 G HN 0.260 nan 8.290 nan 0.000 0.513 182 Q N -1.730 118.065 119.800 -0.008 0.000 2.837 182 Q HA 0.309 4.653 4.340 0.007 0.000 0.239 182 Q C -1.085 174.911 176.000 -0.007 0.000 1.001 182 Q CA -0.455 55.347 55.803 -0.002 0.000 0.960 182 Q CB 1.536 30.277 28.738 0.005 0.000 1.923 182 Q HN 0.785 nan 8.270 nan 0.000 0.471 183 V N 4.790 124.706 119.914 0.004 0.000 2.327 183 V HA 0.439 4.562 4.120 0.007 0.000 0.272 183 V C -1.890 174.222 176.094 0.029 0.000 1.019 183 V CA -1.040 61.261 62.300 0.003 0.000 0.814 183 V CB 1.119 32.943 31.823 0.002 0.000 1.040 183 V HN 0.521 nan 8.190 nan 0.000 0.440 184 P HA 0.412 nan 4.420 nan 0.000 0.274 184 P C -2.744 174.632 177.300 0.126 0.000 1.246 184 P CA -1.499 61.672 63.100 0.119 0.000 0.795 184 P CB 0.307 32.149 31.700 0.237 0.000 1.006 185 P HA 0.164 nan 4.420 nan 0.000 0.272 185 P C -0.316 177.090 177.300 0.177 0.000 1.230 185 P CA 0.132 63.309 63.100 0.127 0.000 0.788 185 P CB 0.379 32.145 31.700 0.110 0.000 0.949 186 S N 0.746 116.530 115.700 0.139 0.000 2.638 186 S HA 0.832 5.306 4.470 0.007 0.000 0.274 186 S C -1.107 173.567 174.600 0.123 0.000 1.157 186 S CA -0.836 57.458 58.200 0.158 0.000 0.826 186 S CB 1.560 64.837 63.200 0.129 0.000 1.139 186 S HN 0.464 nan 8.310 nan 0.000 0.474 187 M N 2.395 122.072 119.600 0.128 0.000 2.371 187 M HA 0.474 4.958 4.480 0.007 0.000 0.287 187 M C -0.459 175.903 176.300 0.104 0.000 1.149 187 M CA -0.382 54.979 55.300 0.101 0.000 0.929 187 M CB 2.284 34.942 32.600 0.097 0.000 1.683 187 M HN 1.090 nan 8.290 nan 0.000 0.470 188 S N 2.820 118.570 115.700 0.083 0.000 2.563 188 S HA -0.025 4.449 4.470 0.007 0.000 0.284 188 S C 0.650 175.311 174.600 0.102 0.000 1.331 188 S CA -0.059 58.198 58.200 0.096 0.000 1.047 188 S CB 0.396 63.637 63.200 0.069 0.000 0.859 188 S HN 0.824 nan 8.310 nan 0.000 0.514 189 Y N 2.535 122.864 120.300 0.048 0.000 2.181 189 Y HA -0.107 4.447 4.550 0.007 0.000 0.288 189 Y C 2.014 177.936 175.900 0.036 0.000 1.146 189 Y CA 2.308 60.436 58.100 0.046 0.000 1.164 189 Y CB -0.628 37.857 38.460 0.041 0.000 0.982 189 Y HN 0.835 nan 8.280 nan 0.000 0.515 190 E N -0.056 120.109 120.200 -0.059 0.000 2.085 190 E HA -0.266 4.088 4.350 0.007 0.000 0.194 190 E C 2.358 178.868 176.600 -0.150 0.000 0.994 190 E CA 1.895 58.225 56.400 -0.117 0.000 0.801 190 E CB -0.480 29.224 29.700 0.006 0.000 0.743 190 E HN 0.648 nan 8.360 nan 0.000 0.453 191 M N -0.166 119.383 119.600 -0.085 0.000 2.156 191 M HA -0.121 4.363 4.480 0.007 0.000 0.264 191 M C 1.818 178.063 176.300 -0.093 0.000 1.067 191 M CA 1.129 56.393 55.300 -0.060 0.000 1.131 191 M CB 0.137 32.733 32.600 -0.008 0.000 1.368 191 M HN 0.037 nan 8.290 nan 0.000 0.416 192 V N 0.920 120.759 119.914 -0.126 0.000 2.343 192 V HA -0.259 3.865 4.120 0.007 0.000 0.247 192 V C 2.358 178.330 176.094 -0.203 0.000 1.051 192 V CA 1.615 63.842 62.300 -0.122 0.000 1.036 192 V CB -0.811 30.968 31.823 -0.074 0.000 0.654 192 V HN 0.566 nan 8.190 nan 0.000 0.451 193 L N 0.515 121.505 121.223 -0.389 0.000 2.017 193 L HA -0.146 4.198 4.340 0.007 0.000 0.208 193 L C 2.394 179.153 176.870 -0.184 0.000 1.073 193 L CA 2.368 56.995 54.840 -0.354 0.000 0.745 193 L CB -0.759 40.976 42.059 -0.539 0.000 0.894 193 L HN 0.386 nan 8.230 nan 0.000 0.432 194 E N -0.129 119.978 120.200 -0.154 0.000 2.110 194 E HA -0.164 4.190 4.350 0.007 0.000 0.193 194 E C 2.095 178.653 176.600 -0.070 0.000 0.988 194 E CA 1.432 57.778 56.400 -0.090 0.000 0.804 194 E CB -0.357 29.304 29.700 -0.065 0.000 0.745 194 E HN 0.558 nan 8.360 nan 0.000 0.458 195 A N 0.002 122.781 122.820 -0.069 0.000 1.908 195 A HA -0.162 4.162 4.320 0.007 0.000 0.218 195 A C 2.482 180.030 177.584 -0.060 0.000 1.181 195 A CA 1.750 53.758 52.037 -0.049 0.000 0.627 195 A CB -0.794 18.185 19.000 -0.034 0.000 0.818 195 A HN 0.207 nan 8.150 nan 0.000 0.445 196 V N 0.093 119.961 119.914 -0.078 0.000 2.358 196 V HA -0.258 3.866 4.120 0.007 0.000 0.246 196 V C 2.423 178.472 176.094 -0.076 0.000 1.047 196 V CA 2.282 64.531 62.300 -0.085 0.000 1.035 196 V CB -0.675 31.091 31.823 -0.095 0.000 0.658 196 V HN 0.541 nan 8.190 nan 0.000 0.452 197 K N -0.235 120.122 120.400 -0.071 0.000 2.057 197 K HA -0.135 4.189 4.320 0.007 0.000 0.207 197 K C 2.095 178.664 176.600 -0.051 0.000 1.049 197 K CA 1.370 57.621 56.287 -0.059 0.000 0.931 197 K CB -0.420 32.047 32.500 -0.055 0.000 0.714 197 K HN 0.323 nan 8.250 nan 0.000 0.440 198 V N 1.450 121.335 119.914 -0.048 0.000 2.343 198 V HA -0.269 3.855 4.120 0.007 0.000 0.247 198 V C 2.370 178.437 176.094 -0.045 0.000 1.051 198 V CA 2.035 64.311 62.300 -0.041 0.000 1.036 198 V CB -0.659 31.144 31.823 -0.034 0.000 0.654 198 V HN 0.369 nan 8.190 nan 0.000 0.451 199 A N -0.087 122.701 122.820 -0.053 0.000 1.908 199 A HA -0.201 4.123 4.320 0.007 0.000 0.218 199 A C 2.172 179.721 177.584 -0.057 0.000 1.181 199 A CA 2.041 54.043 52.037 -0.058 0.000 0.627 199 A CB -0.551 18.407 19.000 -0.070 0.000 0.818 199 A HN 0.519 nan 8.150 nan 0.000 0.445 200 I N -0.500 120.035 120.570 -0.060 0.000 2.179 200 I HA -0.281 3.893 4.170 0.007 0.000 0.242 200 I C 2.522 178.614 176.117 -0.042 0.000 1.088 200 I CA 1.774 63.042 61.300 -0.055 0.000 1.357 200 I CB -0.545 37.422 38.000 -0.055 0.000 1.051 200 I HN 0.436 nan 8.210 nan 0.000 0.409 201 E N 0.362 120.539 120.200 -0.039 0.000 2.058 201 E HA -0.192 4.162 4.350 0.007 0.000 0.194 201 E C 2.298 178.880 176.600 -0.029 0.000 0.997 201 E CA 1.468 57.849 56.400 -0.031 0.000 0.801 201 E CB -0.131 29.551 29.700 -0.029 0.000 0.746 201 E HN 0.293 nan 8.360 nan 0.000 0.450 202 V N 1.297 121.192 119.914 -0.032 0.000 2.358 202 V HA -0.257 3.867 4.120 0.007 0.000 0.246 202 V C 2.299 178.376 176.094 -0.029 0.000 1.047 202 V CA 1.749 64.031 62.300 -0.030 0.000 1.035 202 V CB -0.713 31.089 31.823 -0.035 0.000 0.658 202 V HN 0.327 nan 8.190 nan 0.000 0.452 203 A N -0.125 122.676 122.820 -0.033 0.000 1.877 203 A HA -0.165 4.159 4.320 0.007 0.000 0.216 203 A C 2.229 179.799 177.584 -0.024 0.000 1.186 203 A CA 1.807 53.826 52.037 -0.030 0.000 0.620 203 A CB -0.567 18.410 19.000 -0.038 0.000 0.822 203 A HN 0.488 nan 8.150 nan 0.000 0.443 204 L N -0.740 120.469 121.223 -0.024 0.000 2.042 204 L HA -0.237 4.107 4.340 0.007 0.000 0.210 204 L C 2.647 179.507 176.870 -0.016 0.000 1.076 204 L CA 1.823 56.652 54.840 -0.018 0.000 0.749 204 L CB -0.579 41.469 42.059 -0.019 0.000 0.893 204 L HN 0.494 nan 8.230 nan 0.000 0.432 205 E N -0.379 119.810 120.200 -0.017 0.000 2.072 205 E HA -0.255 4.099 4.350 0.007 0.000 0.191 205 E C 1.982 178.574 176.600 -0.013 0.000 0.985 205 E CA 1.053 57.444 56.400 -0.015 0.000 0.801 205 E CB 0.036 29.726 29.700 -0.016 0.000 0.750 205 E HN 0.294 nan 8.360 nan 0.000 0.452 206 E N 0.470 120.660 120.200 -0.015 0.000 2.358 206 E HA -0.054 4.300 4.350 0.007 0.000 0.195 206 E C -0.085 176.508 176.600 -0.011 0.000 1.010 206 E CA 0.076 56.468 56.400 -0.013 0.000 0.856 206 E CB 0.182 29.872 29.700 -0.016 0.000 0.795 206 E HN -0.025 nan 8.360 nan 0.000 0.504 207 L N 1.392 122.609 121.223 -0.011 0.000 2.325 207 L HA 0.266 4.610 4.340 0.007 0.000 0.284 207 L C -0.362 176.504 176.870 -0.006 0.000 1.089 207 L CA -0.045 54.790 54.840 -0.008 0.000 0.836 207 L CB 0.003 42.057 42.059 -0.008 0.000 1.184 207 L HN 0.196 nan 8.230 nan 0.000 0.444 208 L N 0.000 121.220 121.223 -0.005 0.000 2.949 208 L HA 0.000 4.344 4.340 0.007 0.000 0.249 208 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 208 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502