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 1i4o_1_B DATA FIRST_RESID 58 DATA SEQUENCE YQYNMNFEKL GKCIIINNKN FDKVTGMGVR NGTDKDAEAL FKCFRSLGFD DATA SEQUENCE VIVYNDCSCA KMQDLLKKAS EEDHTNAACF ACILLSHGEE NVIYGKDGVT DATA SEQUENCE PIKDLTAHFR GDRCKTLLEK PKLFFIQACR GTELDDGIQX XXXXXXXXXX DATA SEQUENCE XXXYKIPVEA DFLFAYSTVP GYYSWRSPGR GSWFVQALCS ILEEHGKDLE DATA SEQUENCE IMQILTRVND RVARHFESQS DDPHFHEKKQ IPCVVSMLTK ELYFSQ 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 58 Y HA 0.000 nan 4.550 nan 0.000 0.201 58 Y C 0.000 175.867 175.900 -0.054 0.000 1.272 58 Y CA 0.000 58.084 58.100 -0.027 0.000 1.940 58 Y CB 0.000 38.438 38.460 -0.037 0.000 1.050 59 Q N 1.749 121.124 119.800 -0.708 0.000 2.445 59 Q HA 0.539 4.880 4.340 0.001 0.000 0.281 59 Q C -1.577 174.105 176.000 -0.530 0.000 1.101 59 Q CA -1.121 54.396 55.803 -0.476 0.000 0.833 59 Q CB 2.316 30.969 28.738 -0.142 0.000 1.416 59 Q HN 0.581 nan 8.270 nan 0.000 0.451 60 Y N 1.221 121.403 120.300 -0.196 0.000 2.526 60 Y HA 0.011 4.562 4.550 0.001 0.000 0.330 60 Y C 0.739 176.606 175.900 -0.055 0.000 1.156 60 Y CA 0.217 58.254 58.100 -0.105 0.000 1.419 60 Y CB 0.407 38.826 38.460 -0.068 0.000 1.250 60 Y HN 0.675 nan 8.280 nan 0.000 0.540 61 N N 3.731 122.560 118.700 0.215 0.000 2.452 61 N HA -0.018 4.723 4.740 0.001 0.000 0.266 61 N C 0.156 175.887 175.510 0.368 0.000 1.209 61 N CA -0.295 52.889 53.050 0.223 0.000 0.929 61 N CB 0.379 39.018 38.487 0.253 0.000 1.063 61 N HN 0.561 nan 8.380 nan 0.000 0.472 62 M N 1.919 121.661 119.600 0.237 0.000 2.405 62 M HA 0.059 4.540 4.480 0.001 0.000 0.292 62 M C 0.203 176.653 176.300 0.250 0.000 1.111 62 M CA 0.040 55.498 55.300 0.264 0.000 0.979 62 M CB -0.915 31.768 32.600 0.138 0.000 1.426 62 M HN 0.481 nan 8.290 nan 0.000 0.509 63 N N 1.198 119.958 118.700 0.099 0.000 3.188 63 N HA 0.192 4.932 4.740 0.001 0.000 0.279 63 N C -1.636 173.710 175.510 -0.272 0.000 1.213 63 N CA 0.183 53.195 53.050 -0.063 0.000 1.138 63 N CB 0.126 38.540 38.487 -0.122 0.000 1.417 63 N HN -0.031 nan 8.380 nan 0.000 0.526 64 F N -0.377 119.580 119.950 0.012 0.000 2.611 64 F HA 0.337 4.864 4.527 0.000 0.000 0.324 64 F C 1.739 177.543 175.800 0.007 0.000 1.061 64 F CA -0.646 57.363 58.000 0.016 0.000 0.954 64 F CB 0.510 39.523 39.000 0.022 0.000 1.301 64 F HN 0.198 nan 8.300 nan 0.000 0.482 65 E N 0.879 121.197 120.200 0.198 0.000 2.085 65 E HA -0.104 4.247 4.350 0.001 0.000 0.194 65 E C 0.272 176.931 176.600 0.098 0.000 0.994 65 E CA 1.469 57.935 56.400 0.110 0.000 0.801 65 E CB -0.446 29.308 29.700 0.090 0.000 0.743 65 E HN 0.547 nan 8.360 nan 0.000 0.453 66 K N -1.131 119.340 120.400 0.119 0.000 2.267 66 K HA 0.612 4.932 4.320 0.001 0.000 0.246 66 K C 0.900 177.508 176.600 0.012 0.000 0.954 66 K CA -0.423 55.897 56.287 0.054 0.000 0.824 66 K CB 2.317 34.848 32.500 0.050 0.000 1.167 66 K HN 0.123 nan 8.250 nan 0.000 0.431 67 L N 0.514 121.685 121.223 -0.087 0.000 2.044 67 L HA 0.058 4.399 4.340 0.001 0.000 0.205 67 L C 0.562 177.281 176.870 -0.252 0.000 1.075 67 L CA 1.605 56.308 54.840 -0.229 0.000 0.747 67 L CB 0.187 41.964 42.059 -0.469 0.000 0.903 67 L HN 0.981 nan 8.230 nan 0.000 0.435 68 G N -0.501 108.208 108.800 -0.152 0.000 2.368 68 G HA2 0.013 3.973 3.960 0.001 0.000 0.302 68 G HA3 0.013 3.973 3.960 0.001 0.000 0.302 68 G C -1.727 173.319 174.900 0.243 0.000 1.329 68 G CA -0.638 44.500 45.100 0.064 0.000 0.935 68 G HN 0.047 nan 8.290 nan 0.000 0.590 69 K N -1.236 119.379 120.400 0.358 0.000 2.110 69 K HA 0.619 4.939 4.320 0.001 0.000 0.263 69 K C -0.801 175.879 176.600 0.134 0.000 0.975 69 K CA -0.577 55.900 56.287 0.316 0.000 0.895 69 K CB 1.509 34.258 32.500 0.415 0.000 1.060 69 K HN 0.836 nan 8.250 nan 0.000 0.448 70 C N 7.218 126.520 119.300 0.003 0.000 2.356 70 C HA 0.471 4.931 4.460 0.001 0.000 0.324 70 C C -0.725 174.099 174.990 -0.277 0.000 1.167 70 C CA -0.950 57.853 59.018 -0.359 0.000 1.420 70 C CB -0.635 26.829 27.740 -0.460 0.000 2.036 70 C HN 0.660 nan 8.230 nan 0.000 0.435 71 I N 7.258 127.625 120.570 -0.338 0.000 2.337 71 I HA 0.333 4.503 4.170 0.001 0.000 0.291 71 I C 0.251 176.277 176.117 -0.153 0.000 1.046 71 I CA 0.038 61.284 61.300 -0.089 0.000 1.324 71 I CB 0.786 38.806 38.000 0.034 0.000 1.409 71 I HN 0.575 nan 8.210 nan 0.000 0.494 72 I N 6.921 127.461 120.570 -0.051 0.000 2.362 72 I HA 0.347 4.517 4.170 0.001 0.000 0.289 72 I C -0.196 175.954 176.117 0.054 0.000 0.994 72 I CA -0.598 60.651 61.300 -0.085 0.000 1.158 72 I CB 1.863 39.781 38.000 -0.137 0.000 1.315 72 I HN 0.233 nan 8.210 nan 0.000 0.451 73 I N 5.933 126.521 120.570 0.030 0.000 2.328 73 I HA 0.209 4.379 4.170 0.001 0.000 0.287 73 I C -0.034 176.101 176.117 0.030 0.000 1.012 73 I CA -0.184 61.155 61.300 0.065 0.000 1.195 73 I CB 0.950 38.978 38.000 0.048 0.000 1.350 73 I HN 0.651 nan 8.210 nan 0.000 0.464 74 N N 6.911 125.624 118.700 0.021 0.000 2.527 74 N HA 0.215 4.956 4.740 0.001 0.000 0.236 74 N C -0.850 174.637 175.510 -0.037 0.000 0.999 74 N CA -0.409 52.634 53.050 -0.010 0.000 0.935 74 N CB 0.663 39.135 38.487 -0.026 0.000 1.132 74 N HN 0.454 nan 8.380 nan 0.000 0.511 75 N N 3.365 122.041 118.700 -0.041 0.000 2.437 75 N HA 0.079 4.820 4.740 0.001 0.000 0.259 75 N C 0.288 175.711 175.510 -0.145 0.000 0.983 75 N CA -0.208 52.748 53.050 -0.157 0.000 0.937 75 N CB 2.344 40.750 38.487 -0.136 0.000 1.122 75 N HN 0.647 nan 8.380 nan 0.000 0.499 76 K N 1.631 121.905 120.400 -0.211 0.000 2.344 76 K HA 0.191 4.512 4.320 0.001 0.000 0.200 76 K C -0.260 176.320 176.600 -0.033 0.000 1.132 76 K CA 0.282 56.533 56.287 -0.060 0.000 0.935 76 K CB 0.504 32.980 32.500 -0.040 0.000 1.089 76 K HN 0.359 nan 8.250 nan 0.000 0.496 77 N N 0.772 119.331 118.700 -0.234 0.000 2.400 77 N HA 0.236 4.977 4.740 0.001 0.000 0.288 77 N C -1.363 173.935 175.510 -0.353 0.000 1.024 77 N CA -0.220 52.764 53.050 -0.109 0.000 0.894 77 N CB 1.246 39.697 38.487 -0.059 0.000 1.173 77 N HN -0.067 nan 8.380 nan 0.000 0.487 78 F N 0.037 120.021 119.950 0.057 0.000 2.522 78 F HA 0.271 4.798 4.527 0.001 0.000 0.324 78 F C 0.839 176.680 175.800 0.067 0.000 1.077 78 F CA -1.009 57.041 58.000 0.084 0.000 0.944 78 F CB 0.929 40.011 39.000 0.137 0.000 1.175 78 F HN 0.179 nan 8.300 nan 0.000 0.468 79 D N 1.525 122.052 120.400 0.212 0.000 2.506 79 D HA -0.050 4.590 4.640 0.001 0.000 0.234 79 D C 1.234 177.618 176.300 0.139 0.000 1.143 79 D CA 0.300 54.381 54.000 0.135 0.000 0.871 79 D CB 0.890 41.753 40.800 0.105 0.000 1.190 79 D HN 0.443 nan 8.370 nan 0.000 0.459 80 K N 1.759 122.215 120.400 0.092 0.000 2.089 80 K HA -0.156 4.164 4.320 0.001 0.000 0.210 80 K C 1.604 178.244 176.600 0.067 0.000 1.048 80 K CA 1.070 57.400 56.287 0.072 0.000 0.926 80 K CB -0.521 32.009 32.500 0.049 0.000 0.714 80 K HN 0.300 nan 8.250 nan 0.000 0.448 81 V N 0.756 120.710 119.914 0.067 0.000 2.688 81 V HA -0.245 3.875 4.120 0.001 0.000 0.256 81 V C 2.132 178.268 176.094 0.070 0.000 1.084 81 V CA 2.186 64.521 62.300 0.058 0.000 1.103 81 V CB -1.076 30.778 31.823 0.052 0.000 0.688 81 V HN 0.706 nan 8.190 nan 0.000 0.480 82 T N -3.261 111.356 114.554 0.106 0.000 3.067 82 T HA 0.242 4.592 4.350 0.001 0.000 0.257 82 T C 1.731 176.471 174.700 0.066 0.000 1.105 82 T CA 0.959 63.137 62.100 0.131 0.000 1.104 82 T CB 0.475 69.492 68.868 0.249 0.000 0.925 82 T HN 0.867 nan 8.240 nan 0.000 0.498 83 G N 1.746 110.570 108.800 0.040 0.000 2.189 83 G HA2 -0.255 3.705 3.960 0.001 0.000 0.267 83 G HA3 -0.255 3.705 3.960 0.001 0.000 0.267 83 G C 0.181 175.034 174.900 -0.078 0.000 0.975 83 G CA 0.432 45.526 45.100 -0.011 0.000 0.644 83 G HN 0.506 nan 8.290 nan 0.000 0.537 84 M N 1.664 121.194 119.600 -0.117 0.000 2.217 84 M HA 0.434 4.915 4.480 0.001 0.000 0.352 84 M C 1.392 177.602 176.300 -0.149 0.000 1.376 84 M CA -0.471 54.628 55.300 -0.335 0.000 1.107 84 M CB -0.059 32.161 32.600 -0.633 0.000 1.723 84 M HN 0.287 nan 8.290 nan 0.000 0.461 85 G N 2.627 111.334 108.800 -0.156 0.000 2.667 85 G HA2 0.357 4.317 3.960 0.001 0.000 0.250 85 G HA3 0.357 4.317 3.960 0.001 0.000 0.250 85 G C -0.281 174.734 174.900 0.191 0.000 1.212 85 G CA -0.671 44.443 45.100 0.023 0.000 0.874 85 G HN 0.568 nan 8.290 nan 0.000 0.561 86 V N 0.992 121.000 119.914 0.157 0.000 2.555 86 V HA 0.139 4.259 4.120 0.001 0.000 0.286 86 V C 0.918 177.086 176.094 0.123 0.000 1.044 86 V CA -0.069 62.339 62.300 0.179 0.000 1.026 86 V CB 1.099 32.989 31.823 0.111 0.000 0.981 86 V HN 0.648 nan 8.190 nan 0.000 0.480 87 R N 4.071 124.635 120.500 0.106 0.000 3.266 87 R HA 0.192 4.532 4.340 0.001 0.000 0.224 87 R C -0.147 176.168 176.300 0.024 0.000 1.525 87 R CA -0.307 55.798 56.100 0.009 0.000 1.364 87 R CB -0.381 29.869 30.300 -0.082 0.000 1.276 87 R HN 0.619 nan 8.270 nan 0.000 0.660 88 N N 0.974 119.697 118.700 0.039 0.000 2.468 88 N HA 0.022 4.762 4.740 0.001 0.000 0.265 88 N C 1.178 176.718 175.510 0.049 0.000 1.199 88 N CA 1.038 54.115 53.050 0.044 0.000 0.928 88 N CB 1.538 40.056 38.487 0.052 0.000 1.059 88 N HN 0.779 nan 8.380 nan 0.000 0.467 89 G N 1.164 109.993 108.800 0.048 0.000 2.253 89 G HA2 -0.297 3.663 3.960 0.001 0.000 0.209 89 G HA3 -0.297 3.663 3.960 0.001 0.000 0.209 89 G C 1.018 175.947 174.900 0.047 0.000 0.997 89 G CA 0.412 45.548 45.100 0.061 0.000 0.640 89 G HN 0.555 nan 8.290 nan 0.000 0.496 90 T N 0.473 115.044 114.554 0.028 0.000 2.867 90 T HA -0.006 4.344 4.350 0.001 0.000 0.268 90 T C 1.939 176.646 174.700 0.012 0.000 1.057 90 T CA 2.092 64.202 62.100 0.015 0.000 1.136 90 T CB -0.328 68.539 68.868 -0.001 0.000 0.874 90 T HN 0.351 nan 8.240 nan 0.000 0.466 91 D N 0.732 121.138 120.400 0.011 0.000 2.219 91 D HA -0.054 4.586 4.640 0.001 0.000 0.205 91 D C 2.033 178.343 176.300 0.017 0.000 0.970 91 D CA 0.837 54.839 54.000 0.004 0.000 0.851 91 D CB -0.147 40.653 40.800 -0.000 0.000 0.943 91 D HN 0.486 nan 8.370 nan 0.000 0.488 92 K N 0.696 121.114 120.400 0.030 0.000 2.116 92 K HA -0.108 4.213 4.320 0.001 0.000 0.203 92 K C 1.349 177.972 176.600 0.039 0.000 1.052 92 K CA 0.914 57.225 56.287 0.040 0.000 0.952 92 K CB 0.286 32.817 32.500 0.052 0.000 0.729 92 K HN -0.133 nan 8.250 nan 0.000 0.446 93 D N 0.666 121.088 120.400 0.036 0.000 2.117 93 D HA -0.146 4.495 4.640 0.001 0.000 0.197 93 D C 1.766 178.072 176.300 0.009 0.000 0.987 93 D CA 1.402 55.418 54.000 0.026 0.000 0.829 93 D CB -0.100 40.718 40.800 0.030 0.000 0.961 93 D HN 0.352 nan 8.370 nan 0.000 0.460 94 A N 1.070 123.895 122.820 0.009 0.000 1.969 94 A HA -0.157 4.163 4.320 0.001 0.000 0.218 94 A C 2.101 179.722 177.584 0.062 0.000 1.169 94 A CA 1.077 53.117 52.037 0.005 0.000 0.635 94 A CB -0.215 18.776 19.000 -0.015 0.000 0.810 94 A HN -0.007 nan 8.150 nan 0.000 0.445 95 E N 0.258 120.499 120.200 0.069 0.000 2.023 95 E HA -0.177 4.173 4.350 0.001 0.000 0.196 95 E C 2.410 179.094 176.600 0.139 0.000 1.003 95 E CA 1.457 57.938 56.400 0.136 0.000 0.809 95 E CB -0.625 29.127 29.700 0.086 0.000 0.755 95 E HN 0.489 nan 8.360 nan 0.000 0.449 96 A N 1.041 123.893 122.820 0.054 0.000 1.883 96 A HA -0.168 4.153 4.320 0.001 0.000 0.217 96 A C 2.509 180.080 177.584 -0.022 0.000 1.186 96 A CA 1.459 53.496 52.037 0.001 0.000 0.624 96 A CB -0.827 18.168 19.000 -0.007 0.000 0.822 96 A HN 0.252 nan 8.150 nan 0.000 0.444 97 L N -1.659 119.559 121.223 -0.009 0.000 2.083 97 L HA -0.165 4.175 4.340 0.001 0.000 0.209 97 L C 2.519 179.392 176.870 0.006 0.000 1.083 97 L CA 1.615 56.436 54.840 -0.031 0.000 0.752 97 L CB -0.598 41.378 42.059 -0.137 0.000 0.899 97 L HN 0.581 nan 8.230 nan 0.000 0.433 98 F N 1.283 121.182 119.950 -0.085 0.000 2.102 98 F HA -0.226 4.301 4.527 0.001 0.000 0.298 98 F C 2.358 178.146 175.800 -0.020 0.000 1.105 98 F CA 1.591 59.547 58.000 -0.073 0.000 1.239 98 F CB -0.385 38.570 39.000 -0.074 0.000 0.991 98 F HN -0.133 nan 8.300 nan 0.000 0.474 99 K N 0.043 119.998 120.400 -0.743 0.000 2.002 99 K HA -0.170 4.150 4.320 0.001 0.000 0.209 99 K C 2.262 178.623 176.600 -0.397 0.000 1.048 99 K CA 1.776 57.612 56.287 -0.752 0.000 0.930 99 K CB -1.032 31.222 32.500 -0.411 0.000 0.714 99 K HN 0.344 nan 8.250 nan 0.000 0.438 100 C N 0.497 119.657 119.300 -0.234 0.000 2.393 100 C HA -0.141 4.319 4.460 0.001 0.000 0.276 100 C C 2.457 177.279 174.990 -0.280 0.000 1.215 100 C CA 0.732 59.613 59.018 -0.228 0.000 1.743 100 C CB -1.013 26.604 27.740 -0.205 0.000 2.044 100 C HN 0.345 nan 8.230 nan 0.000 0.464 101 F N 0.731 120.484 119.950 -0.328 0.000 2.293 101 F HA -0.034 4.494 4.527 0.001 0.000 0.300 101 F C 2.509 178.250 175.800 -0.099 0.000 1.086 101 F CA 1.373 59.208 58.000 -0.276 0.000 1.375 101 F CB -0.631 38.081 39.000 -0.480 0.000 1.045 101 F HN 0.198 nan 8.300 nan 0.000 0.516 102 R N 0.568 121.032 120.500 -0.060 0.000 2.062 102 R HA -0.154 4.187 4.340 0.001 0.000 0.231 102 R C 2.466 178.712 176.300 -0.090 0.000 1.136 102 R CA 1.860 57.910 56.100 -0.082 0.000 0.948 102 R CB -0.467 29.656 30.300 -0.295 0.000 0.845 102 R HN 0.313 nan 8.270 nan 0.000 0.430 103 S N 0.596 116.202 115.700 -0.158 0.000 2.442 103 S HA -0.100 4.370 4.470 0.001 0.000 0.236 103 S C 2.058 176.586 174.600 -0.120 0.000 1.007 103 S CA 0.924 59.044 58.200 -0.133 0.000 0.965 103 S CB -0.403 62.706 63.200 -0.151 0.000 0.773 103 S HN 0.366 nan 8.310 nan 0.000 0.504 104 L N 0.744 121.879 121.223 -0.147 0.000 2.201 104 L HA 0.152 4.492 4.340 0.001 0.000 0.212 104 L C 2.195 178.982 176.870 -0.139 0.000 1.105 104 L CA 0.967 55.704 54.840 -0.172 0.000 0.775 104 L CB -0.699 41.174 42.059 -0.309 0.000 0.913 104 L HN 0.684 nan 8.230 nan 0.000 0.440 105 G N -1.629 107.119 108.800 -0.086 0.000 2.227 105 G HA2 -0.205 3.755 3.960 0.001 0.000 0.168 105 G HA3 -0.205 3.755 3.960 0.001 0.000 0.168 105 G C 0.089 174.910 174.900 -0.131 0.000 1.006 105 G CA -0.698 44.331 45.100 -0.119 0.000 0.684 105 G HN 0.072 nan 8.290 nan 0.000 0.489 106 F N 2.046 121.966 119.950 -0.050 0.000 2.450 106 F HA 0.415 4.942 4.527 0.001 0.000 0.339 106 F C 0.577 176.388 175.800 0.017 0.000 1.146 106 F CA -0.132 57.865 58.000 -0.005 0.000 1.267 106 F CB 0.651 39.662 39.000 0.020 0.000 1.178 106 F HN -0.094 nan 8.300 nan 0.000 0.585 107 D N 2.411 122.951 120.400 0.233 0.000 2.441 107 D HA 0.207 4.847 4.640 0.001 0.000 0.221 107 D C -0.513 175.885 176.300 0.163 0.000 1.156 107 D CA 0.068 54.164 54.000 0.159 0.000 0.896 107 D CB 1.043 41.918 40.800 0.125 0.000 1.028 107 D HN 0.043 nan 8.370 nan 0.000 0.509 108 V N 3.590 123.599 119.914 0.159 0.000 2.546 108 V HA 0.360 4.480 4.120 0.001 0.000 0.284 108 V C 0.688 176.816 176.094 0.056 0.000 1.050 108 V CA -0.473 61.895 62.300 0.114 0.000 0.981 108 V CB 1.289 33.232 31.823 0.200 0.000 0.990 108 V HN 0.308 nan 8.190 nan 0.000 0.474 109 I N 4.540 125.111 120.570 0.000 0.000 2.466 109 I HA 0.455 4.626 4.170 0.001 0.000 0.289 109 I C -0.825 175.209 176.117 -0.139 0.000 1.026 109 I CA -0.775 60.470 61.300 -0.091 0.000 1.078 109 I CB 2.201 40.188 38.000 -0.022 0.000 1.249 109 I HN 0.264 nan 8.210 nan 0.000 0.429 110 V N 6.596 126.347 119.914 -0.272 0.000 2.357 110 V HA 0.370 4.490 4.120 0.001 0.000 0.284 110 V C -0.811 175.102 176.094 -0.302 0.000 1.018 110 V CA -0.610 61.564 62.300 -0.210 0.000 0.841 110 V CB 1.006 32.702 31.823 -0.211 0.000 0.991 110 V HN 0.411 nan 8.190 nan 0.000 0.437 111 Y N 3.154 123.412 120.300 -0.070 0.000 2.361 111 Y HA 0.539 5.090 4.550 0.001 0.000 0.332 111 Y C 0.409 176.271 175.900 -0.064 0.000 1.101 111 Y CA -0.576 57.492 58.100 -0.055 0.000 1.137 111 Y CB 1.560 40.002 38.460 -0.029 0.000 1.207 111 Y HN 0.638 nan 8.280 nan 0.000 0.463 112 N N 1.687 120.431 118.700 0.074 0.000 2.238 112 N HA 0.292 5.032 4.740 0.001 0.000 0.302 112 N C -1.928 173.569 175.510 -0.022 0.000 1.072 112 N CA -0.884 52.166 53.050 0.000 0.000 0.792 112 N CB 1.299 39.760 38.487 -0.043 0.000 1.425 112 N HN 0.478 nan 8.380 nan 0.000 0.478 113 D N 0.234 120.584 120.400 -0.083 0.000 2.802 113 D HA -0.170 4.471 4.640 0.001 0.000 0.229 113 D C -0.756 175.489 176.300 -0.091 0.000 1.203 113 D CA 0.593 54.503 54.000 -0.150 0.000 0.712 113 D CB -1.156 39.552 40.800 -0.153 0.000 0.973 113 D HN 0.395 nan 8.370 nan 0.000 0.407 114 C N 1.263 120.528 119.300 -0.058 0.000 2.401 114 C HA 0.545 5.005 4.460 0.001 0.000 0.365 114 C C 1.461 176.437 174.990 -0.023 0.000 1.250 114 C CA -0.767 58.238 59.018 -0.022 0.000 2.131 114 C CB 1.002 28.738 27.740 -0.007 0.000 2.445 114 C HN 0.579 nan 8.230 nan 0.000 0.550 115 S N 1.355 117.048 115.700 -0.011 0.000 2.608 115 S HA 0.090 4.560 4.470 0.001 0.000 0.261 115 S C 0.985 175.593 174.600 0.013 0.000 1.314 115 S CA -0.480 57.722 58.200 0.004 0.000 0.992 115 S CB 0.185 63.387 63.200 0.004 0.000 0.935 115 S HN 0.819 nan 8.310 nan 0.000 0.564 116 C N 0.786 120.099 119.300 0.021 0.000 2.425 116 C HA 0.024 4.484 4.460 0.001 0.000 0.277 116 C C 3.121 178.121 174.990 0.017 0.000 1.280 116 C CA 0.930 59.961 59.018 0.022 0.000 1.744 116 C CB -2.155 25.590 27.740 0.009 0.000 1.989 116 C HN 0.980 nan 8.230 nan 0.000 0.491 117 A N 0.431 123.257 122.820 0.009 0.000 1.930 117 A HA -0.160 4.161 4.320 0.001 0.000 0.217 117 A C 2.081 179.662 177.584 -0.005 0.000 1.175 117 A CA 1.988 54.028 52.037 0.005 0.000 0.627 117 A CB -0.405 18.596 19.000 0.002 0.000 0.815 117 A HN 0.496 nan 8.150 nan 0.000 0.443 118 K N -0.054 120.340 120.400 -0.010 0.000 2.025 118 K HA 0.007 4.328 4.320 0.001 0.000 0.207 118 K C 1.930 178.497 176.600 -0.054 0.000 1.049 118 K CA 1.843 58.113 56.287 -0.029 0.000 0.933 118 K CB -0.472 32.016 32.500 -0.020 0.000 0.714 118 K HN 0.481 nan 8.250 nan 0.000 0.438 119 M N 0.286 119.868 119.600 -0.030 0.000 2.149 119 M HA -0.252 4.229 4.480 0.001 0.000 0.261 119 M C 2.249 178.557 176.300 0.013 0.000 1.064 119 M CA 1.807 57.094 55.300 -0.020 0.000 1.102 119 M CB -0.319 32.298 32.600 0.029 0.000 1.369 119 M HN 0.227 nan 8.290 nan 0.000 0.408 120 Q N -0.109 119.709 119.800 0.031 0.000 2.020 120 Q HA -0.196 4.145 4.340 0.001 0.000 0.198 120 Q C 1.722 177.689 176.000 -0.055 0.000 0.974 120 Q CA 1.679 57.520 55.803 0.062 0.000 0.829 120 Q CB -0.255 28.537 28.738 0.089 0.000 0.894 120 Q HN 0.467 nan 8.270 nan 0.000 0.433 121 D N 0.412 120.775 120.400 -0.062 0.000 2.123 121 D HA -0.191 4.449 4.640 0.001 0.000 0.196 121 D C 1.763 177.992 176.300 -0.119 0.000 0.992 121 D CA 0.659 54.600 54.000 -0.097 0.000 0.833 121 D CB -0.003 40.762 40.800 -0.059 0.000 0.954 121 D HN 0.052 nan 8.370 nan 0.000 0.455 122 L N 0.292 121.447 121.223 -0.113 0.000 1.970 122 L HA -0.101 4.240 4.340 0.001 0.000 0.212 122 L C 2.173 179.000 176.870 -0.072 0.000 1.071 122 L CA 1.697 56.447 54.840 -0.151 0.000 0.751 122 L CB -0.885 40.994 42.059 -0.300 0.000 0.889 122 L HN 0.216 nan 8.230 nan 0.000 0.432 123 L N -0.615 120.609 121.223 0.002 0.000 2.083 123 L HA -0.228 4.112 4.340 0.001 0.000 0.209 123 L C 2.628 179.458 176.870 -0.066 0.000 1.083 123 L CA 1.546 56.500 54.840 0.190 0.000 0.752 123 L CB -0.593 41.709 42.059 0.404 0.000 0.899 123 L HN 0.376 nan 8.230 nan 0.000 0.433 124 K N 0.781 120.948 120.400 -0.388 0.000 2.026 124 K HA -0.209 4.111 4.320 0.001 0.000 0.208 124 K C 2.096 178.486 176.600 -0.350 0.000 1.048 124 K CA 1.494 57.366 56.287 -0.691 0.000 0.929 124 K CB 0.068 32.130 32.500 -0.730 0.000 0.713 124 K HN 0.187 nan 8.250 nan 0.000 0.439 125 K N -0.110 120.171 120.400 -0.198 0.000 2.148 125 K HA -0.067 4.254 4.320 0.001 0.000 0.204 125 K C 2.091 178.652 176.600 -0.066 0.000 1.050 125 K CA 1.016 57.237 56.287 -0.111 0.000 0.942 125 K CB -0.068 32.397 32.500 -0.058 0.000 0.724 125 K HN 0.214 nan 8.250 nan 0.000 0.446 126 A N 1.481 124.298 122.820 -0.006 0.000 2.015 126 A HA -0.145 4.175 4.320 0.001 0.000 0.219 126 A C 2.123 179.738 177.584 0.052 0.000 1.163 126 A CA 1.924 54.036 52.037 0.125 0.000 0.646 126 A CB -0.461 18.751 19.000 0.352 0.000 0.806 126 A HN 0.375 nan 8.150 nan 0.000 0.448 127 S N -0.389 115.119 115.700 -0.321 0.000 2.496 127 S HA -0.021 4.450 4.470 0.001 0.000 0.224 127 S C 1.235 175.711 174.600 -0.207 0.000 0.996 127 S CA 0.893 58.758 58.200 -0.559 0.000 0.927 127 S CB -0.244 62.286 63.200 -1.117 0.000 0.774 127 S HN 0.683 nan 8.310 nan 0.000 0.524 128 E N 1.030 121.141 120.200 -0.147 0.000 2.478 128 E HA 0.130 4.480 4.350 0.001 0.000 0.194 128 E C 0.167 176.731 176.600 -0.060 0.000 1.045 128 E CA 0.059 56.405 56.400 -0.090 0.000 0.868 128 E CB 0.161 29.806 29.700 -0.091 0.000 0.885 128 E HN 0.695 nan 8.360 nan 0.000 0.505 129 E N 1.500 121.659 120.200 -0.068 0.000 2.374 129 E HA 0.023 4.374 4.350 0.001 0.000 0.260 129 E C -0.282 176.193 176.600 -0.209 0.000 1.101 129 E CA -0.275 56.037 56.400 -0.148 0.000 0.907 129 E CB 0.596 30.168 29.700 -0.213 0.000 1.014 129 E HN -0.061 nan 8.360 nan 0.000 0.427 130 D N 1.091 121.371 120.400 -0.200 0.000 2.325 130 D HA 0.011 4.651 4.640 0.001 0.000 0.251 130 D C -0.058 176.111 176.300 -0.219 0.000 1.196 130 D CA 0.103 54.028 54.000 -0.125 0.000 0.866 130 D CB 0.391 41.159 40.800 -0.054 0.000 1.101 130 D HN 0.485 nan 8.370 nan 0.000 0.476 131 H N 2.575 121.655 119.070 0.017 0.000 2.594 131 H HA 0.053 4.609 4.556 0.001 0.000 0.279 131 H C 1.329 176.661 175.328 0.006 0.000 1.042 131 H CA 0.083 56.139 56.048 0.013 0.000 1.177 131 H CB 0.627 30.387 29.762 -0.003 0.000 1.524 131 H HN 0.403 nan 8.280 nan 0.000 0.537 132 T N 1.435 116.061 114.554 0.120 0.000 2.680 132 T HA -0.178 4.172 4.350 0.001 0.000 0.268 132 T C 1.593 176.417 174.700 0.207 0.000 1.033 132 T CA 1.422 63.606 62.100 0.141 0.000 1.152 132 T CB -0.039 68.898 68.868 0.115 0.000 0.859 132 T HN 0.463 nan 8.240 nan 0.000 0.452 133 N N 1.103 119.907 118.700 0.173 0.000 2.314 133 N HA 0.346 5.087 4.740 0.001 0.000 0.200 133 N C -0.124 175.509 175.510 0.204 0.000 1.135 133 N CA -0.026 53.176 53.050 0.253 0.000 0.835 133 N CB 0.315 38.897 38.487 0.159 0.000 0.989 133 N HN 0.379 nan 8.380 nan 0.000 0.478 134 A N -0.267 122.565 122.820 0.020 0.000 2.325 134 A HA 0.733 5.053 4.320 0.001 0.000 0.333 134 A C 0.993 178.208 177.584 -0.615 0.000 1.155 134 A CA -0.455 51.517 52.037 -0.109 0.000 0.814 134 A CB 1.191 20.233 19.000 0.070 0.000 1.206 134 A HN 0.137 nan 8.150 nan 0.000 0.482 135 A N 0.639 123.143 122.820 -0.528 0.000 1.930 135 A HA 0.305 4.625 4.320 0.001 0.000 0.215 135 A C 1.225 178.556 177.584 -0.420 0.000 1.176 135 A CA 1.724 53.352 52.037 -0.683 0.000 0.632 135 A CB -0.993 17.905 19.000 -0.170 0.000 0.819 135 A HN 1.985 nan 8.150 nan 0.000 0.445 136 C N -5.468 113.703 119.300 -0.214 0.000 3.258 136 C HA 0.858 5.318 4.460 0.001 0.000 0.376 136 C C -1.065 173.975 174.990 0.084 0.000 1.869 136 C CA -1.249 57.705 59.018 -0.108 0.000 1.189 136 C CB 0.742 28.448 27.740 -0.058 0.000 2.230 136 C HN 0.682 nan 8.230 nan 0.000 0.432 137 F N 0.747 120.643 119.950 -0.090 0.000 2.608 137 F HA 0.781 5.309 4.527 0.001 0.000 0.309 137 F C -0.548 175.141 175.800 -0.185 0.000 1.103 137 F CA 0.141 58.069 58.000 -0.120 0.000 0.954 137 F CB 1.649 40.435 39.000 -0.356 0.000 1.267 137 F HN 1.305 nan 8.300 nan 0.000 0.444 138 A N 3.456 125.558 122.820 -1.196 0.000 2.449 138 A HA 0.775 5.095 4.320 0.001 0.000 0.302 138 A C -1.817 174.910 177.584 -1.428 0.000 1.048 138 A CA -0.639 50.754 52.037 -1.074 0.000 0.708 138 A CB 1.362 19.936 19.000 -0.709 0.000 1.274 138 A HN 1.147 nan 8.150 nan 0.000 0.410 139 C N 2.954 121.579 119.300 -1.125 0.000 2.481 139 C HA 0.764 5.224 4.460 0.001 0.000 0.324 139 C C -1.197 173.555 174.990 -0.396 0.000 1.170 139 C CA -0.515 58.041 59.018 -0.770 0.000 1.361 139 C CB -0.418 26.901 27.740 -0.700 0.000 1.977 139 C HN 0.706 nan 8.230 nan 0.000 0.459 140 I N 6.515 126.899 120.570 -0.311 0.000 2.406 140 I HA 0.441 4.611 4.170 0.001 0.000 0.290 140 I C -0.612 175.469 176.117 -0.060 0.000 0.999 140 I CA -0.424 60.769 61.300 -0.179 0.000 1.124 140 I CB 1.465 39.228 38.000 -0.395 0.000 1.289 140 I HN 0.454 nan 8.210 nan 0.000 0.441 141 L N 7.428 128.672 121.223 0.036 0.000 2.305 141 L HA 0.566 4.906 4.340 0.001 0.000 0.284 141 L C -0.815 176.096 176.870 0.067 0.000 1.013 141 L CA -0.603 54.276 54.840 0.064 0.000 0.819 141 L CB 1.416 43.540 42.059 0.109 0.000 1.227 141 L HN 0.428 nan 8.230 nan 0.000 0.417 142 L N 3.358 124.611 121.223 0.051 0.000 2.353 142 L HA 0.654 4.995 4.340 0.001 0.000 0.270 142 L C -0.145 176.757 176.870 0.053 0.000 1.003 142 L CA 0.003 54.869 54.840 0.043 0.000 0.862 142 L CB 1.550 43.620 42.059 0.017 0.000 1.221 142 L HN 0.700 nan 8.230 nan 0.000 0.430 143 S N 0.399 116.133 115.700 0.057 0.000 2.671 143 S HA 0.460 4.930 4.470 0.001 0.000 0.270 143 S C -1.302 173.289 174.600 -0.016 0.000 1.166 143 S CA -0.694 57.572 58.200 0.109 0.000 0.868 143 S CB 1.165 64.516 63.200 0.252 0.000 1.190 143 S HN 0.584 nan 8.310 nan 0.000 0.494 144 H N -0.053 119.021 119.070 0.007 0.000 2.508 144 H HA 0.693 5.250 4.556 0.001 0.000 0.358 144 H C 0.606 175.911 175.328 -0.037 0.000 1.212 144 H CA 0.615 56.499 56.048 -0.273 0.000 1.356 144 H CB 1.041 30.301 29.762 -0.836 0.000 1.525 144 H HN 0.925 nan 8.280 nan 0.000 0.578 145 G N -0.062 108.784 108.800 0.077 0.000 2.608 145 G HA2 0.461 4.422 3.960 0.001 0.000 0.291 145 G HA3 0.461 4.422 3.960 0.001 0.000 0.291 145 G C -1.344 173.626 174.900 0.118 0.000 1.425 145 G CA -0.676 44.543 45.100 0.197 0.000 0.787 145 G HN 0.510 nan 8.290 nan 0.000 0.484 146 E N -0.794 119.489 120.200 0.138 0.000 2.446 146 E HA 0.354 4.705 4.350 0.001 0.000 0.276 146 E C -1.200 175.422 176.600 0.038 0.000 0.969 146 E CA -1.045 55.398 56.400 0.072 0.000 0.800 146 E CB 2.426 32.183 29.700 0.096 0.000 1.341 146 E HN 0.429 nan 8.360 nan 0.000 0.460 147 E N 1.844 122.043 120.200 -0.001 0.000 2.614 147 E HA -0.118 4.232 4.350 0.001 0.000 0.245 147 E C -0.472 176.110 176.600 -0.029 0.000 1.039 147 E CA 0.793 57.173 56.400 -0.034 0.000 0.948 147 E CB -0.518 29.151 29.700 -0.050 0.000 0.937 147 E HN 0.583 nan 8.360 nan 0.000 0.498 148 N N 1.290 119.973 118.700 -0.029 0.000 2.979 148 N HA -0.162 4.579 4.740 0.001 0.000 0.234 148 N C -0.671 174.848 175.510 0.015 0.000 0.938 148 N CA 1.126 54.164 53.050 -0.020 0.000 0.961 148 N CB -1.880 36.576 38.487 -0.051 0.000 1.089 148 N HN 0.409 nan 8.380 nan 0.000 0.576 149 V N -1.905 118.035 119.914 0.045 0.000 3.049 149 V HA 0.918 5.039 4.120 0.001 0.000 0.309 149 V C -0.125 176.041 176.094 0.119 0.000 1.148 149 V CA -1.266 61.066 62.300 0.053 0.000 0.990 149 V CB 2.474 34.299 31.823 0.003 0.000 1.039 149 V HN 0.114 nan 8.190 nan 0.000 0.430 150 I N 0.110 120.755 120.570 0.125 0.000 2.785 150 I HA 0.741 4.911 4.170 0.001 0.000 0.302 150 I C -1.000 175.254 176.117 0.229 0.000 1.069 150 I CA -1.252 60.176 61.300 0.212 0.000 1.045 150 I CB 1.546 39.657 38.000 0.185 0.000 1.236 150 I HN 0.631 nan 8.210 nan 0.000 0.429 151 Y N 2.074 122.467 120.300 0.155 0.000 2.299 151 Y HA 0.725 5.276 4.550 0.001 0.000 0.326 151 Y C 0.979 177.056 175.900 0.296 0.000 1.164 151 Y CA 0.200 58.437 58.100 0.228 0.000 1.234 151 Y CB 1.584 40.200 38.460 0.260 0.000 1.219 151 Y HN 0.893 nan 8.280 nan 0.000 0.497 152 G N 1.646 110.642 108.800 0.327 0.000 2.705 152 G HA2 0.224 4.185 3.960 0.001 0.000 0.299 152 G HA3 0.224 4.185 3.960 0.001 0.000 0.299 152 G C 0.446 175.497 174.900 0.252 0.000 1.315 152 G CA -0.685 44.536 45.100 0.202 0.000 1.045 152 G HN 0.658 nan 8.290 nan 0.000 0.517 153 K N -0.782 119.640 120.400 0.036 0.000 2.057 153 K HA -0.112 4.208 4.320 0.001 0.000 0.207 153 K C 1.473 178.164 176.600 0.152 0.000 1.049 153 K CA 2.045 58.311 56.287 -0.034 0.000 0.931 153 K CB 0.031 32.467 32.500 -0.107 0.000 0.714 153 K HN 0.534 nan 8.250 nan 0.000 0.440 154 D N -1.578 118.888 120.400 0.111 0.000 2.349 154 D HA 0.163 4.804 4.640 0.001 0.000 0.214 154 D C 0.651 177.002 176.300 0.085 0.000 1.063 154 D CA 0.166 54.225 54.000 0.097 0.000 0.847 154 D CB 0.931 41.760 40.800 0.048 0.000 0.933 154 D HN 0.298 nan 8.370 nan 0.000 0.513 155 G N -1.315 107.537 108.800 0.087 0.000 2.392 155 G HA2 0.374 4.335 3.960 0.001 0.000 0.260 155 G HA3 0.374 4.335 3.960 0.001 0.000 0.260 155 G C -1.993 172.745 174.900 -0.270 0.000 1.226 155 G CA -0.208 44.856 45.100 -0.060 0.000 0.913 155 G HN 0.159 nan 8.290 nan 0.000 0.483 156 V N 0.139 119.845 119.914 -0.347 0.000 2.680 156 V HA 0.850 4.970 4.120 0.001 0.000 0.309 156 V C -0.616 175.375 176.094 -0.172 0.000 1.052 156 V CA -0.182 61.862 62.300 -0.426 0.000 0.908 156 V CB 2.117 33.606 31.823 -0.557 0.000 1.001 156 V HN 1.016 nan 8.190 nan 0.000 0.431 157 T N 7.680 122.176 114.554 -0.096 0.000 2.921 157 T HA 0.474 4.825 4.350 0.001 0.000 0.297 157 T C -2.973 171.720 174.700 -0.011 0.000 1.013 157 T CA -1.012 61.068 62.100 -0.033 0.000 0.990 157 T CB 2.051 70.925 68.868 0.009 0.000 1.023 157 T HN 0.599 nan 8.240 nan 0.000 0.447 158 P HA 0.235 nan 4.420 nan 0.000 0.267 158 P C 0.717 178.018 177.300 0.002 0.000 1.205 158 P CA -0.183 62.907 63.100 -0.015 0.000 0.765 158 P CB 0.904 32.584 31.700 -0.034 0.000 0.828 159 I N 2.398 122.979 120.570 0.018 0.000 2.226 159 I HA -0.257 3.914 4.170 0.001 0.000 0.245 159 I C 2.299 178.406 176.117 -0.016 0.000 1.100 159 I CA 1.470 62.794 61.300 0.040 0.000 1.374 159 I CB -0.494 37.563 38.000 0.095 0.000 1.057 159 I HN 0.346 nan 8.210 nan 0.000 0.413 160 K N 0.772 121.132 120.400 -0.067 0.000 2.059 160 K HA -0.231 4.090 4.320 0.001 0.000 0.212 160 K C 1.568 178.095 176.600 -0.120 0.000 1.050 160 K CA 1.677 57.891 56.287 -0.122 0.000 0.927 160 K CB -0.689 31.734 32.500 -0.128 0.000 0.714 160 K HN 0.420 nan 8.250 nan 0.000 0.447 161 D N 0.683 121.027 120.400 -0.093 0.000 2.264 161 D HA -0.078 4.562 4.640 0.001 0.000 0.208 161 D C 2.089 178.316 176.300 -0.122 0.000 0.966 161 D CA 0.582 54.506 54.000 -0.126 0.000 0.864 161 D CB -0.001 40.754 40.800 -0.074 0.000 0.933 161 D HN 0.175 nan 8.370 nan 0.000 0.499 162 L N 0.790 122.018 121.223 0.008 0.000 2.044 162 L HA -0.109 4.232 4.340 0.001 0.000 0.205 162 L C 2.731 179.731 176.870 0.218 0.000 1.075 162 L CA 1.514 56.451 54.840 0.162 0.000 0.747 162 L CB -0.697 41.462 42.059 0.166 0.000 0.903 162 L HN 0.097 nan 8.230 nan 0.000 0.435 163 T N -2.768 111.795 114.554 0.015 0.000 2.951 163 T HA -0.008 4.343 4.350 0.001 0.000 0.268 163 T C 1.928 176.711 174.700 0.138 0.000 1.073 163 T CA 0.686 62.756 62.100 -0.050 0.000 1.134 163 T CB -0.254 68.332 68.868 -0.469 0.000 0.884 163 T HN 0.262 nan 8.240 nan 0.000 0.479 164 A N 1.799 124.576 122.820 -0.072 0.000 1.986 164 A HA -0.200 4.121 4.320 0.001 0.000 0.220 164 A C 1.966 179.529 177.584 -0.034 0.000 1.171 164 A CA 1.893 53.863 52.037 -0.112 0.000 0.640 164 A CB -1.251 17.610 19.000 -0.232 0.000 0.811 164 A HN 0.795 nan 8.150 nan 0.000 0.451 165 H N -2.385 116.742 119.070 0.095 0.000 2.518 165 H HA -0.071 4.486 4.556 0.001 0.000 0.292 165 H C 0.734 175.909 175.328 -0.255 0.000 1.068 165 H CA 1.467 57.445 56.048 -0.117 0.000 1.275 165 H CB -0.203 29.398 29.762 -0.269 0.000 1.375 165 H HN 0.621 nan 8.280 nan 0.000 0.563 166 F N 0.328 120.432 119.950 0.257 0.000 2.641 166 F HA 0.192 4.720 4.527 0.002 0.000 0.302 166 F C 0.924 176.890 175.800 0.277 0.000 1.098 166 F CA -0.433 57.691 58.000 0.206 0.000 1.318 166 F CB 0.198 39.323 39.000 0.208 0.000 1.035 166 F HN -0.108 nan 8.300 nan 0.000 0.551 167 R N 0.089 120.835 120.500 0.411 0.000 2.861 167 R HA 0.084 4.425 4.340 0.001 0.000 0.268 167 R C 1.764 178.195 176.300 0.219 0.000 1.027 167 R CA 0.461 56.786 56.100 0.376 0.000 1.163 167 R CB -0.027 30.395 30.300 0.203 0.000 1.060 167 R HN 0.325 nan 8.270 nan 0.000 0.483 168 G N 1.309 110.224 108.800 0.192 0.000 2.469 168 G HA2 -0.318 3.643 3.960 0.001 0.000 0.219 168 G HA3 -0.318 3.643 3.960 0.001 0.000 0.219 168 G C 0.942 175.891 174.900 0.082 0.000 1.150 168 G CA 1.220 46.389 45.100 0.115 0.000 0.763 168 G HN 0.844 nan 8.290 nan 0.000 0.561 169 D N -0.044 120.403 120.400 0.078 0.000 2.317 169 D HA -0.045 4.596 4.640 0.001 0.000 0.211 169 D C 2.039 178.362 176.300 0.038 0.000 0.966 169 D CA 0.350 54.381 54.000 0.052 0.000 0.876 169 D CB -0.187 40.639 40.800 0.045 0.000 0.927 169 D HN 0.239 nan 8.370 nan 0.000 0.519 170 R N -0.213 120.312 120.500 0.041 0.000 2.282 170 R HA 0.143 4.484 4.340 0.001 0.000 0.195 170 R C 0.438 176.727 176.300 -0.018 0.000 0.909 170 R CA 0.058 56.167 56.100 0.015 0.000 1.039 170 R CB -0.094 30.216 30.300 0.018 0.000 1.015 170 R HN 0.188 nan 8.270 nan 0.000 0.513 171 C N 2.021 121.318 119.300 -0.004 0.000 3.445 171 C HA 0.467 4.927 4.460 0.001 0.000 0.213 171 C C 1.451 176.451 174.990 0.017 0.000 1.319 171 C CA -0.162 58.839 59.018 -0.028 0.000 1.402 171 C CB -0.058 27.624 27.740 -0.097 0.000 1.819 171 C HN 0.503 nan 8.230 nan 0.000 0.491 172 K N 0.556 120.972 120.400 0.027 0.000 2.360 172 K HA -0.135 4.185 4.320 0.001 0.000 0.201 172 K C 1.489 178.119 176.600 0.050 0.000 1.046 172 K CA 2.322 58.633 56.287 0.040 0.000 0.940 172 K CB -1.063 31.460 32.500 0.038 0.000 0.748 172 K HN 0.976 nan 8.250 nan 0.000 0.465 173 T N -2.406 112.187 114.554 0.065 0.000 3.113 173 T HA 0.218 4.568 4.350 0.001 0.000 0.256 173 T C 1.439 176.179 174.700 0.066 0.000 1.131 173 T CA 0.496 62.651 62.100 0.092 0.000 1.074 173 T CB -0.010 68.942 68.868 0.139 0.000 0.944 173 T HN 0.324 nan 8.240 nan 0.000 0.516 174 L N 0.397 121.621 121.223 0.002 0.000 2.857 174 L HA 0.470 4.810 4.340 0.001 0.000 0.249 174 L C 0.461 177.299 176.870 -0.053 0.000 1.172 174 L CA -0.365 54.425 54.840 -0.084 0.000 0.980 174 L CB 0.257 42.203 42.059 -0.189 0.000 1.299 174 L HN 0.261 nan 8.230 nan 0.000 0.535 175 L N 1.357 122.583 121.223 0.005 0.000 2.499 175 L HA -0.047 4.293 4.340 0.001 0.000 0.273 175 L C 0.777 177.677 176.870 0.050 0.000 1.195 175 L CA 0.701 55.561 54.840 0.034 0.000 0.882 175 L CB 0.304 42.397 42.059 0.057 0.000 1.133 175 L HN 0.398 nan 8.230 nan 0.000 0.483 176 E N 1.124 121.367 120.200 0.072 0.000 3.286 176 E HA -0.229 4.121 4.350 0.001 0.000 0.292 176 E C -0.606 176.080 176.600 0.144 0.000 0.928 176 E CA 0.771 57.254 56.400 0.138 0.000 0.982 176 E CB -0.767 29.024 29.700 0.151 0.000 1.500 176 E HN 0.563 nan 8.360 nan 0.000 0.441 177 K N 0.846 121.236 120.400 -0.016 0.000 2.324 177 K HA 0.359 4.680 4.320 0.001 0.000 0.253 177 K C -2.577 173.816 176.600 -0.344 0.000 0.932 177 K CA -2.078 54.092 56.287 -0.194 0.000 0.799 177 K CB 2.004 34.375 32.500 -0.214 0.000 1.154 177 K HN -0.160 nan 8.250 nan 0.000 0.425 178 P HA 0.015 nan 4.420 nan 0.000 0.267 178 P C -1.216 175.889 177.300 -0.325 0.000 1.209 178 P CA 0.010 62.770 63.100 -0.566 0.000 0.763 178 P CB 0.485 31.686 31.700 -0.832 0.000 0.816 179 K N 3.581 123.785 120.400 -0.326 0.000 2.404 179 K HA 0.363 4.684 4.320 0.001 0.000 0.257 179 K C -0.587 175.876 176.600 -0.228 0.000 1.026 179 K CA -0.864 55.246 56.287 -0.295 0.000 0.951 179 K CB 0.753 32.930 32.500 -0.538 0.000 1.203 179 K HN 0.309 nan 8.250 nan 0.000 0.446 180 L N 3.693 124.715 121.223 -0.335 0.000 2.292 180 L HA 0.446 4.787 4.340 0.001 0.000 0.284 180 L C -0.599 175.790 176.870 -0.801 0.000 1.065 180 L CA -0.163 54.436 54.840 -0.401 0.000 0.806 180 L CB -0.014 41.967 42.059 -0.129 0.000 1.175 180 L HN 0.415 nan 8.230 nan 0.000 0.431 181 F N 3.743 123.298 119.950 -0.658 0.000 2.553 181 F HA 0.462 4.990 4.527 0.001 0.000 0.335 181 F C -0.467 174.973 175.800 -0.601 0.000 1.148 181 F CA -0.499 57.141 58.000 -0.601 0.000 0.963 181 F CB 0.969 39.453 39.000 -0.859 0.000 1.217 181 F HN 0.147 nan 8.300 nan 0.000 0.441 182 F N 4.408 124.279 119.950 -0.133 0.000 2.415 182 F HA 0.563 5.091 4.527 0.001 0.000 0.348 182 F C 0.104 175.899 175.800 -0.007 0.000 1.119 182 F CA -0.998 57.000 58.000 -0.004 0.000 1.069 182 F CB 1.015 40.037 39.000 0.037 0.000 1.124 182 F HN 0.186 nan 8.300 nan 0.000 0.472 183 I N 3.374 123.996 120.570 0.086 0.000 2.420 183 I HA 0.211 4.381 4.170 0.001 0.000 0.282 183 I C -0.663 175.494 176.117 0.066 0.000 1.019 183 I CA -0.881 60.443 61.300 0.039 0.000 1.130 183 I CB 1.617 39.550 38.000 -0.111 0.000 1.262 183 I HN 0.434 nan 8.210 nan 0.000 0.454 184 Q N 6.530 126.410 119.800 0.133 0.000 2.456 184 Q HA 0.733 5.074 4.340 0.001 0.000 0.234 184 Q C -1.150 174.878 176.000 0.047 0.000 1.061 184 Q CA -0.269 55.606 55.803 0.120 0.000 0.896 184 Q CB 1.005 29.851 28.738 0.181 0.000 1.233 184 Q HN 0.759 nan 8.270 nan 0.000 0.506 185 A N 2.277 125.104 122.820 0.011 0.000 2.599 185 A HA 0.531 4.851 4.320 0.001 0.000 0.294 185 A C -0.831 176.721 177.584 -0.053 0.000 1.055 185 A CA -0.795 51.236 52.037 -0.009 0.000 0.683 185 A CB 0.500 19.544 19.000 0.073 0.000 1.278 185 A HN 0.655 nan 8.150 nan 0.000 0.412 186 C N 0.474 119.699 119.300 -0.126 0.000 2.657 186 C HA 0.473 4.934 4.460 0.001 0.000 0.404 186 C C 1.461 176.427 174.990 -0.040 0.000 1.291 186 C CA -0.132 58.788 59.018 -0.163 0.000 2.218 186 C CB -0.103 27.474 27.740 -0.270 0.000 2.687 186 C HN 0.824 nan 8.230 nan 0.000 0.634 187 R N 1.061 121.549 120.500 -0.020 0.000 2.659 187 R HA 0.448 4.789 4.340 0.001 0.000 0.418 187 R C 0.424 176.719 176.300 -0.008 0.000 1.076 187 R CA 0.250 56.344 56.100 -0.009 0.000 1.093 187 R CB 0.572 30.847 30.300 -0.042 0.000 1.400 187 R HN 1.041 nan 8.270 nan 0.000 0.583 188 G N -0.221 108.577 108.800 -0.004 0.000 2.362 188 G HA2 -0.125 3.836 3.960 0.001 0.000 0.288 188 G HA3 -0.125 3.836 3.960 0.001 0.000 0.288 188 G C 0.060 174.967 174.900 0.012 0.000 1.305 188 G CA -0.207 44.880 45.100 -0.020 0.000 0.910 188 G HN -0.013 nan 8.290 nan 0.000 0.518 189 T N -1.831 112.704 114.554 -0.032 0.000 3.085 189 T HA 0.407 4.757 4.350 0.001 0.000 0.264 189 T C 0.418 175.068 174.700 -0.083 0.000 1.019 189 T CA 0.363 62.446 62.100 -0.028 0.000 0.910 189 T CB 0.210 69.032 68.868 -0.076 0.000 1.059 189 T HN 0.548 nan 8.240 nan 0.000 0.542 190 E N 1.402 121.495 120.200 -0.178 0.000 2.404 190 E HA 0.440 4.790 4.350 0.001 0.000 0.261 190 E C -0.661 175.908 176.600 -0.052 0.000 1.074 190 E CA -0.154 56.063 56.400 -0.306 0.000 0.917 190 E CB 0.940 30.139 29.700 -0.836 0.000 0.965 190 E HN 0.394 nan 8.360 nan 0.000 0.433 191 L N 1.576 122.866 121.223 0.112 0.000 2.362 191 L HA 0.294 4.635 4.340 0.001 0.000 0.271 191 L C -0.153 176.999 176.870 0.471 0.000 1.002 191 L CA -0.850 54.219 54.840 0.381 0.000 0.818 191 L CB 1.794 44.050 42.059 0.328 0.000 1.298 191 L HN 0.464 nan 8.230 nan 0.000 0.420 192 D N 1.948 122.649 120.400 0.501 0.000 2.396 192 D HA 0.065 4.705 4.640 0.001 0.000 0.225 192 D C 0.043 176.477 176.300 0.223 0.000 1.121 192 D CA -0.254 53.946 54.000 0.333 0.000 0.853 192 D CB 1.303 42.198 40.800 0.158 0.000 1.043 192 D HN 0.487 nan 8.370 nan 0.000 0.500 193 D N 3.023 123.528 120.400 0.176 0.000 2.264 193 D HA 0.049 4.689 4.640 0.001 0.000 0.208 193 D C 1.402 177.747 176.300 0.075 0.000 0.966 193 D CA 0.922 54.990 54.000 0.114 0.000 0.864 193 D CB 0.076 40.928 40.800 0.086 0.000 0.933 193 D HN 0.745 nan 8.370 nan 0.000 0.499 194 G N 0.376 109.223 108.800 0.077 0.000 2.627 194 G HA2 -0.063 3.897 3.960 0.001 0.000 0.214 194 G HA3 -0.063 3.897 3.960 0.001 0.000 0.214 194 G C -1.022 173.900 174.900 0.036 0.000 1.331 194 G CA -0.272 44.858 45.100 0.050 0.000 0.891 194 G HN 0.284 nan 8.290 nan 0.000 0.539 195 I N -0.891 119.693 120.570 0.024 0.000 2.828 195 I HA 0.611 4.781 4.170 0.001 0.000 0.295 195 I C -0.326 175.798 176.117 0.011 0.000 1.459 195 I CA -0.453 60.858 61.300 0.019 0.000 1.015 195 I CB 1.974 39.986 38.000 0.021 0.000 1.345 195 I HN 1.078 nan 8.210 nan 0.000 0.449 212 K N -1.312 119.115 120.400 0.045 0.000 3.529 212 K HA -0.123 4.198 4.320 0.001 0.000 0.313 212 K C -0.861 175.769 176.600 0.050 0.000 1.316 212 K CA 1.563 57.875 56.287 0.042 0.000 0.988 212 K CB -1.776 30.747 32.500 0.039 0.000 1.252 212 K HN 2.143 nan 8.250 nan 0.000 0.438 213 I N -2.097 118.508 120.570 0.057 0.000 2.764 213 I HA 0.130 4.301 4.170 0.001 0.000 0.270 213 I C -2.912 173.251 176.117 0.077 0.000 1.551 213 I CA -1.222 60.119 61.300 0.069 0.000 1.262 213 I CB 1.007 39.052 38.000 0.074 0.000 1.639 213 I HN -0.198 nan 8.210 nan 0.000 0.402 214 P HA -0.010 nan 4.420 nan 0.000 0.263 214 P C 1.239 178.606 177.300 0.112 0.000 1.168 214 P CA 0.431 63.583 63.100 0.087 0.000 0.759 214 P CB 0.454 32.206 31.700 0.088 0.000 0.782 215 V N 1.412 121.389 119.914 0.106 0.000 2.759 215 V HA -0.144 3.976 4.120 0.001 0.000 0.256 215 V C 1.218 177.438 176.094 0.211 0.000 1.080 215 V CA 1.582 63.962 62.300 0.135 0.000 1.101 215 V CB -0.922 30.961 31.823 0.100 0.000 0.698 215 V HN 0.397 nan 8.190 nan 0.000 0.477 216 E N 1.138 121.447 120.200 0.181 0.000 2.465 216 E HA 0.413 4.763 4.350 0.001 0.000 0.191 216 E C 0.991 177.794 176.600 0.339 0.000 1.053 216 E CA 0.611 57.142 56.400 0.218 0.000 0.869 216 E CB 0.491 30.238 29.700 0.079 0.000 0.977 216 E HN 0.794 nan 8.360 nan 0.000 0.483 217 A N 1.160 124.154 122.820 0.291 0.000 2.257 217 A HA 0.251 4.571 4.320 0.001 0.000 0.289 217 A C 0.305 178.050 177.584 0.267 0.000 1.095 217 A CA -0.249 51.944 52.037 0.260 0.000 0.836 217 A CB 0.385 19.487 19.000 0.171 0.000 1.111 217 A HN 0.203 nan 8.150 nan 0.000 0.497 218 D N -1.792 118.741 120.400 0.222 0.000 2.907 218 D HA -0.147 4.493 4.640 0.001 0.000 0.226 218 D C -0.925 175.373 176.300 -0.004 0.000 1.141 218 D CA 1.263 55.346 54.000 0.137 0.000 0.779 218 D CB -1.380 39.465 40.800 0.075 0.000 1.095 218 D HN 0.351 nan 8.370 nan 0.000 0.430 219 F N 0.231 120.276 119.950 0.157 0.000 2.492 219 F HA 0.646 5.173 4.527 0.000 0.000 0.327 219 F C 0.442 176.346 175.800 0.172 0.000 1.079 219 F CA -0.739 57.367 58.000 0.177 0.000 0.967 219 F CB 1.740 40.916 39.000 0.293 0.000 1.169 219 F HN -0.091 nan 8.300 nan 0.000 0.472 220 L N 3.776 125.165 121.223 0.276 0.000 2.470 220 L HA 0.563 4.903 4.340 0.001 0.000 0.268 220 L C -1.959 174.910 176.870 -0.003 0.000 0.964 220 L CA -0.419 54.524 54.840 0.172 0.000 0.839 220 L CB 1.175 43.252 42.059 0.029 0.000 1.276 220 L HN 0.425 nan 8.230 nan 0.000 0.403 221 F N 4.058 124.012 119.950 0.008 0.000 2.427 221 F HA 0.622 5.149 4.527 0.001 0.000 0.348 221 F C 0.479 176.182 175.800 -0.163 0.000 1.125 221 F CA -0.539 57.381 58.000 -0.132 0.000 0.989 221 F CB 2.064 40.988 39.000 -0.127 0.000 1.165 221 F HN 0.490 nan 8.300 nan 0.000 0.442 222 A N 4.755 127.466 122.820 -0.182 0.000 2.412 222 A HA 0.554 4.875 4.320 0.001 0.000 0.334 222 A C -1.324 176.216 177.584 -0.074 0.000 1.419 222 A CA -0.399 51.629 52.037 -0.015 0.000 0.930 222 A CB -0.562 18.464 19.000 0.044 0.000 1.149 222 A HN 0.650 nan 8.150 nan 0.000 0.515 223 Y N 1.358 121.609 120.300 -0.082 0.000 2.299 223 Y HA 0.195 4.745 4.550 0.001 0.000 0.326 223 Y C 1.921 177.392 175.900 -0.715 0.000 1.164 223 Y CA 0.660 58.611 58.100 -0.248 0.000 1.234 223 Y CB 1.463 39.855 38.460 -0.114 0.000 1.219 223 Y HN 0.796 nan 8.280 nan 0.000 0.497 224 S N -0.217 115.007 115.700 -0.794 0.000 2.423 224 S HA -0.072 4.398 4.470 0.001 0.000 0.231 224 S C 0.802 175.180 174.600 -0.369 0.000 1.014 224 S CA 1.183 58.702 58.200 -1.135 0.000 0.965 224 S CB -0.116 62.786 63.200 -0.496 0.000 0.785 224 S HN 0.694 nan 8.310 nan 0.000 0.495 225 T N -0.188 114.269 114.554 -0.162 0.000 2.804 225 T HA 0.583 4.934 4.350 0.001 0.000 0.290 225 T C -1.071 173.597 174.700 -0.053 0.000 1.099 225 T CA -0.645 61.421 62.100 -0.056 0.000 1.011 225 T CB 1.633 70.501 68.868 -0.001 0.000 1.291 225 T HN 0.009 nan 8.240 nan 0.000 0.523 226 V N 3.217 123.103 119.914 -0.046 0.000 2.785 226 V HA 0.396 4.516 4.120 0.001 0.000 0.300 226 V C -2.121 173.986 176.094 0.022 0.000 1.062 226 V CA -1.848 60.417 62.300 -0.058 0.000 1.029 226 V CB 1.217 32.972 31.823 -0.114 0.000 1.024 226 V HN 0.793 nan 8.190 nan 0.000 0.477 227 P HA 0.138 nan 4.420 nan 0.000 0.261 227 P C 0.832 178.196 177.300 0.107 0.000 1.173 227 P CA 1.684 64.763 63.100 -0.035 0.000 0.760 227 P CB 0.312 31.957 31.700 -0.092 0.000 0.783 228 G N 0.975 109.796 108.800 0.035 0.000 2.199 228 G HA2 -0.254 3.706 3.960 0.001 0.000 0.254 228 G HA3 -0.254 3.706 3.960 0.001 0.000 0.254 228 G C -0.225 174.600 174.900 -0.124 0.000 0.982 228 G CA -0.323 44.753 45.100 -0.041 0.000 0.632 228 G HN 0.430 nan 8.290 nan 0.000 0.529 229 Y N -0.939 119.362 120.300 0.001 0.000 2.534 229 Y HA 0.704 5.255 4.550 0.001 0.000 0.329 229 Y C 0.544 176.474 175.900 0.050 0.000 1.154 229 Y CA -1.520 56.609 58.100 0.047 0.000 1.192 229 Y CB 0.628 39.130 38.460 0.071 0.000 1.275 229 Y HN 0.164 nan 8.280 nan 0.000 0.491 230 Y N 0.390 120.731 120.300 0.069 0.000 2.299 230 Y HA 0.363 4.913 4.550 0.001 0.000 0.335 230 Y C 0.116 175.944 175.900 -0.120 0.000 1.287 230 Y CA -0.209 57.815 58.100 -0.126 0.000 1.424 230 Y CB 1.027 39.316 38.460 -0.286 0.000 1.326 230 Y HN 0.448 nan 8.280 nan 0.000 0.567 231 S N 4.160 119.433 115.700 -0.713 0.000 2.659 231 S HA 0.390 4.861 4.470 0.001 0.000 0.312 231 S C -1.575 172.573 174.600 -0.753 0.000 1.114 231 S CA -0.639 57.270 58.200 -0.486 0.000 1.063 231 S CB -0.003 63.002 63.200 -0.325 0.000 0.996 231 S HN 0.579 nan 8.310 nan 0.000 0.478 232 W N 4.401 125.339 121.300 -0.604 0.000 2.251 232 W HA 0.602 5.262 4.660 0.001 0.000 0.329 232 W C 0.930 177.013 176.519 -0.727 0.000 1.234 232 W CA -0.446 56.409 57.345 -0.817 0.000 1.228 232 W CB 0.627 29.088 29.460 -1.664 0.000 1.135 232 W HN 0.679 nan 8.180 nan 0.000 0.576 233 R N 0.594 120.978 120.500 -0.193 0.000 2.707 233 R HA 0.691 5.031 4.340 0.001 0.000 0.272 233 R C -1.294 175.127 176.300 0.202 0.000 1.011 233 R CA -1.027 55.077 56.100 0.007 0.000 0.893 233 R CB 1.729 32.022 30.300 -0.011 0.000 1.233 233 R HN 0.286 nan 8.270 nan 0.000 0.464 234 S N 1.913 117.797 115.700 0.307 0.000 2.433 234 S HA 0.356 4.827 4.470 0.001 0.000 0.310 234 S C -1.575 173.147 174.600 0.204 0.000 1.097 234 S CA -1.960 56.431 58.200 0.319 0.000 1.103 234 S CB 1.291 64.727 63.200 0.393 0.000 0.992 234 S HN 0.656 nan 8.310 nan 0.000 0.469 235 P HA 0.043 nan 4.420 nan 0.000 0.228 235 P C 1.013 178.379 177.300 0.109 0.000 1.151 235 P CA 0.885 64.055 63.100 0.117 0.000 0.770 235 P CB -0.082 31.679 31.700 0.102 0.000 0.786 236 G N -0.919 107.958 108.800 0.129 0.000 2.743 236 G HA2 0.068 4.028 3.960 0.001 0.000 0.206 236 G HA3 0.068 4.028 3.960 0.001 0.000 0.206 236 G C 1.694 176.662 174.900 0.114 0.000 1.115 236 G CA 0.301 45.466 45.100 0.108 0.000 0.782 236 G HN 0.382 nan 8.290 nan 0.000 0.524 237 R N 0.182 120.774 120.500 0.154 0.000 2.437 237 R HA 0.594 4.934 4.340 0.001 0.000 0.257 237 R C 1.245 177.651 176.300 0.177 0.000 0.927 237 R CA 1.122 57.318 56.100 0.161 0.000 1.078 237 R CB -0.644 29.772 30.300 0.194 0.000 1.161 237 R HN 1.693 nan 8.270 nan 0.000 0.529 238 G N -0.322 108.584 108.800 0.176 0.000 2.685 238 G HA2 -0.036 3.924 3.960 0.001 0.000 0.387 238 G HA3 -0.036 3.924 3.960 0.001 0.000 0.387 238 G C 0.074 175.106 174.900 0.220 0.000 1.324 238 G CA -0.110 45.085 45.100 0.157 0.000 0.878 238 G HN 1.494 nan 8.290 nan 0.000 0.527 239 S N -0.376 115.423 115.700 0.165 0.000 2.576 239 S HA 0.382 4.852 4.470 0.001 0.000 0.276 239 S C 1.203 175.971 174.600 0.279 0.000 1.339 239 S CA 0.595 58.900 58.200 0.176 0.000 1.039 239 S CB 0.915 64.174 63.200 0.098 0.000 0.902 239 S HN 0.826 nan 8.310 nan 0.000 0.516 240 W N 1.370 122.656 121.300 -0.023 0.000 2.317 240 W HA -0.100 4.560 4.660 0.001 0.000 0.318 240 W C 2.073 178.400 176.519 -0.320 0.000 1.227 240 W CA 0.222 57.320 57.345 -0.412 0.000 1.269 240 W CB -1.620 27.483 29.460 -0.595 0.000 1.155 240 W HN 0.886 nan 8.180 nan 0.000 0.484 241 F N 0.731 120.707 119.950 0.043 0.000 2.126 241 F HA -0.231 4.296 4.527 0.001 0.000 0.299 241 F C 2.100 177.925 175.800 0.041 0.000 1.096 241 F CA 1.846 59.866 58.000 0.034 0.000 1.255 241 F CB -0.798 38.245 39.000 0.071 0.000 0.997 241 F HN -0.291 nan 8.300 nan 0.000 0.479 242 V N 0.181 120.070 119.914 -0.041 0.000 2.323 242 V HA -0.287 3.833 4.120 0.001 0.000 0.244 242 V C 2.366 178.398 176.094 -0.104 0.000 1.041 242 V CA 2.065 64.284 62.300 -0.135 0.000 1.025 242 V CB -0.878 30.945 31.823 -0.001 0.000 0.656 242 V HN 0.335 nan 8.190 nan 0.000 0.451 243 Q N -0.119 119.683 119.800 0.003 0.000 2.077 243 Q HA -0.265 4.075 4.340 0.001 0.000 0.206 243 Q C 2.416 178.418 176.000 0.003 0.000 0.989 243 Q CA 2.160 57.995 55.803 0.053 0.000 0.853 243 Q CB -0.430 28.433 28.738 0.208 0.000 0.907 243 Q HN 0.686 nan 8.270 nan 0.000 0.418 244 A N 0.627 123.429 122.820 -0.030 0.000 1.858 244 A HA -0.186 4.134 4.320 0.001 0.000 0.216 244 A C 2.032 179.551 177.584 -0.107 0.000 1.190 244 A CA 1.293 53.309 52.037 -0.035 0.000 0.617 244 A CB -0.794 18.193 19.000 -0.021 0.000 0.827 244 A HN 0.371 nan 8.150 nan 0.000 0.443 245 L N 0.041 121.116 121.223 -0.247 0.000 2.013 245 L HA -0.224 4.116 4.340 0.001 0.000 0.212 245 L C 2.472 179.239 176.870 -0.171 0.000 1.073 245 L CA 2.397 57.077 54.840 -0.266 0.000 0.753 245 L CB -0.934 40.830 42.059 -0.492 0.000 0.890 245 L HN 0.488 nan 8.230 nan 0.000 0.432 246 C N -0.819 118.389 119.300 -0.154 0.000 2.446 246 C HA -0.092 4.369 4.460 0.001 0.000 0.277 246 C C 3.149 178.077 174.990 -0.104 0.000 1.275 246 C CA 0.958 59.902 59.018 -0.124 0.000 1.727 246 C CB -1.243 26.441 27.740 -0.093 0.000 2.010 246 C HN 0.813 nan 8.230 nan 0.000 0.486 247 S N 0.992 116.645 115.700 -0.079 0.000 2.383 247 S HA -0.055 4.415 4.470 0.001 0.000 0.227 247 S C 1.616 176.172 174.600 -0.074 0.000 1.026 247 S CA 1.442 59.598 58.200 -0.072 0.000 0.981 247 S CB -0.650 62.514 63.200 -0.060 0.000 0.818 247 S HN 0.635 nan 8.310 nan 0.000 0.472 248 I N 0.380 120.920 120.570 -0.050 0.000 2.406 248 I HA -0.014 4.156 4.170 0.001 0.000 0.249 248 I C 2.330 178.433 176.117 -0.022 0.000 1.122 248 I CA 0.546 61.844 61.300 -0.003 0.000 1.431 248 I CB -0.272 37.758 38.000 0.051 0.000 1.087 248 I HN 0.257 nan 8.210 nan 0.000 0.424 249 L N 1.460 122.642 121.223 -0.068 0.000 2.131 249 L HA -0.202 4.139 4.340 0.001 0.000 0.210 249 L C 2.812 179.605 176.870 -0.128 0.000 1.092 249 L CA 2.441 57.217 54.840 -0.107 0.000 0.759 249 L CB -1.025 40.902 42.059 -0.221 0.000 0.903 249 L HN 0.330 nan 8.230 nan 0.000 0.435 250 E N -0.783 119.334 120.200 -0.137 0.000 2.274 250 E HA -0.179 4.171 4.350 0.001 0.000 0.194 250 E C 1.901 178.405 176.600 -0.160 0.000 0.996 250 E CA 1.397 57.712 56.400 -0.141 0.000 0.840 250 E CB -0.460 29.164 29.700 -0.126 0.000 0.772 250 E HN 0.741 nan 8.360 nan 0.000 0.491 251 E N -1.080 118.988 120.200 -0.219 0.000 2.162 251 E HA 0.062 4.412 4.350 0.001 0.000 0.193 251 E C 1.213 177.498 176.600 -0.525 0.000 0.953 251 E CA 0.731 56.880 56.400 -0.417 0.000 0.849 251 E CB 0.374 29.723 29.700 -0.585 0.000 0.810 251 E HN 0.611 nan 8.360 nan 0.000 0.470 252 H N -1.043 118.026 119.070 -0.002 0.000 3.078 252 H HA 0.230 4.786 4.556 0.001 0.000 0.263 252 H C 1.689 177.047 175.328 0.050 0.000 1.177 252 H CA 0.485 56.550 56.048 0.027 0.000 1.128 252 H CB 0.716 30.501 29.762 0.038 0.000 1.623 252 H HN 0.187 nan 8.280 nan 0.000 0.592 253 G N 1.605 110.459 108.800 0.089 0.000 2.503 253 G HA2 -0.286 3.674 3.960 0.001 0.000 0.221 253 G HA3 -0.286 3.674 3.960 0.001 0.000 0.221 253 G C 1.445 176.456 174.900 0.184 0.000 1.131 253 G CA 0.706 45.858 45.100 0.087 0.000 0.756 253 G HN 0.294 nan 8.290 nan 0.000 0.572 254 K N -0.101 120.380 120.400 0.135 0.000 2.372 254 K HA 0.157 4.478 4.320 0.001 0.000 0.200 254 K C 0.630 177.326 176.600 0.160 0.000 1.022 254 K CA 0.233 56.610 56.287 0.150 0.000 1.125 254 K CB 0.586 33.131 32.500 0.074 0.000 0.855 254 K HN 0.236 nan 8.250 nan 0.000 0.524 255 D N 0.183 120.698 120.400 0.192 0.000 2.626 255 D HA 0.083 4.724 4.640 0.001 0.000 0.274 255 D C 0.682 177.132 176.300 0.251 0.000 1.045 255 D CA 0.179 54.285 54.000 0.176 0.000 0.925 255 D CB 0.655 41.559 40.800 0.172 0.000 1.260 255 D HN 0.015 nan 8.370 nan 0.000 0.490 256 L N 1.615 122.982 121.223 0.240 0.000 2.421 256 L HA 0.211 4.552 4.340 0.001 0.000 0.263 256 L C 0.813 177.747 176.870 0.107 0.000 1.122 256 L CA -0.528 54.431 54.840 0.197 0.000 0.804 256 L CB 1.085 43.194 42.059 0.084 0.000 1.150 256 L HN -0.089 nan 8.230 nan 0.000 0.457 257 E N 1.503 121.637 120.200 -0.110 0.000 2.354 257 E HA 0.028 4.378 4.350 0.001 0.000 0.269 257 E C 0.806 177.243 176.600 -0.272 0.000 1.036 257 E CA 0.012 56.033 56.400 -0.632 0.000 0.876 257 E CB 1.432 30.794 29.700 -0.563 0.000 1.009 257 E HN 0.592 nan 8.360 nan 0.000 0.416 258 I N 3.741 124.130 120.570 -0.301 0.000 2.248 258 I HA -0.321 3.849 4.170 0.001 0.000 0.248 258 I C 1.760 177.874 176.117 -0.005 0.000 1.107 258 I CA 1.135 62.381 61.300 -0.089 0.000 1.373 258 I CB 0.136 38.073 38.000 -0.105 0.000 1.055 258 I HN 0.529 nan 8.210 nan 0.000 0.418 259 M N -0.384 119.191 119.600 -0.042 0.000 2.296 259 M HA -0.187 4.293 4.480 0.001 0.000 0.265 259 M C 2.101 178.414 176.300 0.022 0.000 1.064 259 M CA 1.564 56.869 55.300 0.008 0.000 1.109 259 M CB -1.117 31.482 32.600 -0.002 0.000 1.396 259 M HN 0.384 nan 8.290 nan 0.000 0.430 260 Q N -0.147 119.650 119.800 -0.004 0.000 2.096 260 Q HA -0.018 4.323 4.340 0.001 0.000 0.197 260 Q C 2.169 178.192 176.000 0.039 0.000 0.964 260 Q CA 0.994 56.803 55.803 0.010 0.000 0.838 260 Q CB 0.057 28.790 28.738 -0.007 0.000 0.906 260 Q HN 0.460 nan 8.270 nan 0.000 0.444 261 I N 0.850 121.454 120.570 0.056 0.000 2.099 261 I HA -0.326 3.845 4.170 0.001 0.000 0.239 261 I C 2.164 178.350 176.117 0.115 0.000 1.066 261 I CA 1.348 62.708 61.300 0.099 0.000 1.324 261 I CB -0.296 37.788 38.000 0.139 0.000 1.037 261 I HN 0.214 nan 8.210 nan 0.000 0.401 262 L N -0.204 121.100 121.223 0.136 0.000 2.201 262 L HA -0.162 4.179 4.340 0.001 0.000 0.212 262 L C 2.517 179.477 176.870 0.150 0.000 1.105 262 L CA 1.151 56.095 54.840 0.173 0.000 0.775 262 L CB -0.824 41.354 42.059 0.197 0.000 0.913 262 L HN 0.275 nan 8.230 nan 0.000 0.440 263 T N -0.754 113.864 114.554 0.107 0.000 2.857 263 T HA -0.117 4.233 4.350 0.001 0.000 0.266 263 T C 2.051 176.806 174.700 0.092 0.000 1.048 263 T CA 1.025 63.180 62.100 0.092 0.000 1.139 263 T CB -0.062 68.844 68.868 0.063 0.000 0.874 263 T HN 0.276 nan 8.240 nan 0.000 0.455 264 R N 0.320 120.871 120.500 0.085 0.000 2.148 264 R HA 0.028 4.369 4.340 0.001 0.000 0.223 264 R C 2.357 178.718 176.300 0.101 0.000 1.088 264 R CA 0.638 56.788 56.100 0.083 0.000 0.985 264 R CB -0.327 30.019 30.300 0.077 0.000 0.880 264 R HN 0.240 nan 8.270 nan 0.000 0.451 265 V N 1.466 121.450 119.914 0.116 0.000 2.453 265 V HA -0.214 3.906 4.120 0.001 0.000 0.247 265 V C 1.678 177.873 176.094 0.170 0.000 1.048 265 V CA 1.547 63.921 62.300 0.124 0.000 1.049 265 V CB -0.469 31.430 31.823 0.127 0.000 0.672 265 V HN 0.310 nan 8.190 nan 0.000 0.457 266 N N 0.428 119.233 118.700 0.175 0.000 2.069 266 N HA -0.188 4.552 4.740 0.001 0.000 0.191 266 N C 1.691 177.284 175.510 0.139 0.000 1.031 266 N CA 1.829 54.978 53.050 0.166 0.000 0.852 266 N CB -0.510 38.057 38.487 0.134 0.000 1.018 266 N HN 0.507 nan 8.380 nan 0.000 0.423 267 D N 0.385 120.855 120.400 0.117 0.000 2.092 267 D HA -0.121 4.520 4.640 0.001 0.000 0.193 267 D C 2.043 178.421 176.300 0.130 0.000 0.994 267 D CA 0.974 55.037 54.000 0.105 0.000 0.828 267 D CB 0.000 40.851 40.800 0.084 0.000 0.963 267 D HN 0.019 nan 8.370 nan 0.000 0.450 268 R N 0.097 120.681 120.500 0.140 0.000 2.097 268 R HA -0.146 4.194 4.340 0.001 0.000 0.236 268 R C 2.469 178.947 176.300 0.296 0.000 1.135 268 R CA 2.182 58.391 56.100 0.181 0.000 0.934 268 R CB -0.901 29.483 30.300 0.141 0.000 0.846 268 R HN 0.279 nan 8.270 nan 0.000 0.431 269 V N -1.847 118.208 119.914 0.236 0.000 2.490 269 V HA -0.038 4.082 4.120 0.001 0.000 0.250 269 V C 2.092 178.332 176.094 0.244 0.000 1.061 269 V CA 1.774 64.191 62.300 0.196 0.000 1.064 269 V CB -1.124 30.763 31.823 0.106 0.000 0.670 269 V HN 0.372 nan 8.190 nan 0.000 0.461 270 A N 0.510 123.446 122.820 0.193 0.000 1.968 270 A HA 0.013 4.333 4.320 0.001 0.000 0.217 270 A C 2.440 180.095 177.584 0.118 0.000 1.169 270 A CA 1.593 53.719 52.037 0.147 0.000 0.638 270 A CB -0.323 18.744 19.000 0.112 0.000 0.812 270 A HN 0.600 nan 8.150 nan 0.000 0.446 271 R N -2.677 117.900 120.500 0.129 0.000 2.250 271 R HA 0.101 4.442 4.340 0.001 0.000 0.194 271 R C 1.835 178.163 176.300 0.045 0.000 0.927 271 R CA 0.583 56.728 56.100 0.074 0.000 1.052 271 R CB -0.120 30.219 30.300 0.065 0.000 1.055 271 R HN 0.615 nan 8.270 nan 0.000 0.537 272 H N -0.152 118.916 119.070 -0.003 0.000 2.553 272 H HA 0.187 4.743 4.556 0.001 0.000 0.265 272 H C -0.693 174.335 175.328 -0.501 0.000 0.964 272 H CA 0.365 56.287 56.048 -0.210 0.000 1.156 272 H CB 0.380 30.003 29.762 -0.231 0.000 1.411 272 H HN -0.100 nan 8.280 nan 0.000 0.558 273 F N 0.848 120.619 119.950 -0.299 0.000 2.532 273 F HA 0.447 4.974 4.527 0.001 0.000 0.321 273 F C -0.034 175.351 175.800 -0.692 0.000 1.089 273 F CA -0.868 56.678 58.000 -0.756 0.000 0.926 273 F CB 2.187 40.246 39.000 -1.568 0.000 1.168 273 F HN -0.039 nan 8.300 nan 0.000 0.459 274 E N 0.774 120.698 120.200 -0.459 0.000 2.352 274 E HA 0.429 4.779 4.350 0.001 0.000 0.280 274 E C -1.421 175.139 176.600 -0.067 0.000 0.930 274 E CA -0.679 55.614 56.400 -0.179 0.000 0.765 274 E CB 1.838 31.441 29.700 -0.162 0.000 1.219 274 E HN 0.624 nan 8.360 nan 0.000 0.434 275 S N 1.688 117.362 115.700 -0.044 0.000 2.565 275 S HA 0.603 5.074 4.470 0.001 0.000 0.274 275 S C -0.115 174.458 174.600 -0.046 0.000 1.309 275 S CA -0.474 57.660 58.200 -0.110 0.000 1.043 275 S CB 1.449 64.161 63.200 -0.814 0.000 0.939 275 S HN 0.617 nan 8.310 nan 0.000 0.504 276 Q N 0.493 120.369 119.800 0.127 0.000 2.312 276 Q HA 0.763 5.103 4.340 0.001 0.000 0.263 276 Q C -0.318 175.893 176.000 0.351 0.000 0.995 276 Q CA -0.740 55.222 55.803 0.265 0.000 0.853 276 Q CB 1.793 30.654 28.738 0.206 0.000 1.300 276 Q HN 1.350 nan 8.270 nan 0.000 0.448 277 S N -0.112 115.869 115.700 0.469 0.000 2.542 277 S HA 0.341 4.812 4.470 0.001 0.000 0.276 277 S C -0.830 173.892 174.600 0.202 0.000 1.148 277 S CA -0.334 58.082 58.200 0.359 0.000 0.886 277 S CB 1.393 64.889 63.200 0.493 0.000 1.109 277 S HN 0.693 nan 8.310 nan 0.000 0.458 278 D N 1.519 122.007 120.400 0.147 0.000 2.312 278 D HA 0.004 4.644 4.640 0.001 0.000 0.211 278 D C 0.044 176.378 176.300 0.056 0.000 0.964 278 D CA 0.813 54.846 54.000 0.055 0.000 0.877 278 D CB 0.096 40.933 40.800 0.061 0.000 0.924 278 D HN 0.557 nan 8.370 nan 0.000 0.515 279 D N 0.895 121.378 120.400 0.138 0.000 2.396 279 D HA 0.056 4.697 4.640 0.001 0.000 0.225 279 D C -1.500 174.837 176.300 0.062 0.000 1.121 279 D CA -2.128 51.918 54.000 0.076 0.000 0.853 279 D CB 1.921 42.756 40.800 0.058 0.000 1.043 279 D HN -0.069 nan 8.370 nan 0.000 0.500 280 P HA -0.209 nan 4.420 nan 0.000 0.221 280 P C 0.678 177.968 177.300 -0.016 0.000 1.141 280 P CA 1.140 64.268 63.100 0.045 0.000 0.794 280 P CB 0.288 31.979 31.700 -0.015 0.000 0.764 281 H N -0.998 117.881 119.070 -0.319 0.000 2.389 281 H HA -0.008 4.549 4.556 0.001 0.000 0.299 281 H C 1.051 176.186 175.328 -0.321 0.000 1.081 281 H CA 1.281 57.037 56.048 -0.486 0.000 1.345 281 H CB -0.744 28.436 29.762 -0.970 0.000 1.393 281 H HN 0.214 nan 8.280 nan 0.000 0.520 282 F N -1.185 118.947 119.950 0.304 0.000 2.647 282 F HA 0.197 4.724 4.527 0.001 0.000 0.300 282 F C 0.501 176.522 175.800 0.369 0.000 1.106 282 F CA -0.704 57.518 58.000 0.370 0.000 1.313 282 F CB -0.639 38.586 39.000 0.375 0.000 1.007 282 F HN 0.093 nan 8.300 nan 0.000 0.536 283 H N 1.404 120.622 119.070 0.247 0.000 2.525 283 H HA 0.464 5.020 4.556 0.001 0.000 0.339 283 H C 0.791 176.179 175.328 0.099 0.000 1.109 283 H CA 0.301 56.443 56.048 0.157 0.000 1.352 283 H CB 0.861 30.680 29.762 0.094 0.000 1.461 283 H HN 0.305 nan 8.280 nan 0.000 0.533 284 E N 2.436 122.272 120.200 -0.607 0.000 2.222 284 E HA -0.178 4.173 4.350 0.001 0.000 0.189 284 E C -0.776 175.730 176.600 -0.157 0.000 1.415 284 E CA 1.156 57.290 56.400 -0.444 0.000 0.689 284 E CB -2.163 27.224 29.700 -0.520 0.000 1.107 284 E HN 0.500 nan 8.360 nan 0.000 0.350 285 K N 0.414 120.739 120.400 -0.126 0.000 2.221 285 K HA 0.745 5.066 4.320 0.001 0.000 0.243 285 K C 0.217 176.818 176.600 0.001 0.000 0.968 285 K CA -0.913 55.373 56.287 -0.002 0.000 0.846 285 K CB 1.492 34.097 32.500 0.175 0.000 1.141 285 K HN 0.303 nan 8.250 nan 0.000 0.434 286 K N 1.063 121.539 120.400 0.128 0.000 2.303 286 K HA 0.433 4.754 4.320 0.001 0.000 0.233 286 K C -0.618 176.163 176.600 0.302 0.000 1.046 286 K CA -0.759 55.653 56.287 0.208 0.000 0.895 286 K CB 1.683 34.260 32.500 0.128 0.000 1.220 286 K HN 0.574 nan 8.250 nan 0.000 0.470 287 Q N 0.542 120.548 119.800 0.345 0.000 2.391 287 Q HA 0.530 4.871 4.340 0.001 0.000 0.279 287 Q C -1.894 174.225 176.000 0.199 0.000 1.028 287 Q CA -0.763 55.220 55.803 0.301 0.000 0.836 287 Q CB 2.070 31.079 28.738 0.451 0.000 1.414 287 Q HN 0.469 nan 8.270 nan 0.000 0.397 288 I N 3.726 124.354 120.570 0.098 0.000 2.512 288 I HA 0.533 4.704 4.170 0.001 0.000 0.287 288 I C -2.795 173.351 176.117 0.048 0.000 1.069 288 I CA -2.220 59.123 61.300 0.071 0.000 1.056 288 I CB 2.125 40.130 38.000 0.009 0.000 1.229 288 I HN 0.499 nan 8.210 nan 0.000 0.429 289 P HA 0.244 nan 4.420 nan 0.000 0.274 289 P C -1.356 175.966 177.300 0.036 0.000 1.260 289 P CA -0.429 62.692 63.100 0.035 0.000 0.793 289 P CB 0.530 32.340 31.700 0.184 0.000 1.048 290 C N 1.606 120.927 119.300 0.035 0.000 2.442 290 C HA 0.471 4.931 4.460 0.001 0.000 0.335 290 C C -0.895 174.201 174.990 0.176 0.000 1.134 290 C CA -0.355 58.711 59.018 0.080 0.000 1.344 290 C CB -0.411 27.338 27.740 0.015 0.000 1.956 290 C HN 0.249 nan 8.230 nan 0.000 0.438 291 V N 6.692 126.699 119.914 0.154 0.000 2.394 291 V HA 0.562 4.682 4.120 0.001 0.000 0.282 291 V C -0.127 176.069 176.094 0.170 0.000 1.031 291 V CA -0.326 62.076 62.300 0.172 0.000 0.881 291 V CB 1.604 33.510 31.823 0.139 0.000 0.982 291 V HN 0.668 nan 8.190 nan 0.000 0.451 292 V N 3.777 123.826 119.914 0.225 0.000 2.407 292 V HA 0.523 4.644 4.120 0.001 0.000 0.291 292 V C -0.016 176.213 176.094 0.225 0.000 1.018 292 V CA -0.246 62.176 62.300 0.203 0.000 0.842 292 V CB 1.684 33.634 31.823 0.211 0.000 0.996 292 V HN 0.849 nan 8.190 nan 0.000 0.426 293 S N 4.369 120.167 115.700 0.165 0.000 2.473 293 S HA 0.739 5.209 4.470 0.001 0.000 0.307 293 S C 0.008 174.708 174.600 0.166 0.000 1.094 293 S CA -0.560 57.741 58.200 0.168 0.000 1.070 293 S CB 1.403 64.674 63.200 0.119 0.000 1.019 293 S HN 0.634 nan 8.310 nan 0.000 0.480 294 M N 4.312 124.039 119.600 0.212 0.000 2.347 294 M HA 0.422 4.902 4.480 0.001 0.000 0.324 294 M C -0.518 175.902 176.300 0.199 0.000 1.028 294 M CA 0.106 55.529 55.300 0.205 0.000 0.988 294 M CB 0.375 33.142 32.600 0.278 0.000 1.528 294 M HN 0.491 nan 8.290 nan 0.000 0.550 295 L N 0.840 122.178 121.223 0.192 0.000 2.490 295 L HA 0.108 4.449 4.340 0.001 0.000 0.274 295 L C 1.252 178.207 176.870 0.142 0.000 1.201 295 L CA 0.208 55.183 54.840 0.225 0.000 0.869 295 L CB 0.333 42.535 42.059 0.238 0.000 1.123 295 L HN 0.414 nan 8.230 nan 0.000 0.484 296 T N -1.176 113.448 114.554 0.117 0.000 3.086 296 T HA 0.247 4.597 4.350 0.001 0.000 0.250 296 T C 0.403 174.998 174.700 -0.174 0.000 1.074 296 T CA -0.087 62.010 62.100 -0.005 0.000 0.988 296 T CB 0.183 69.067 68.868 0.026 0.000 0.988 296 T HN 0.564 nan 8.240 nan 0.000 0.530 297 K N 0.218 120.403 120.400 -0.359 0.000 2.578 297 K HA 0.384 4.705 4.320 0.001 0.000 0.287 297 K C -1.271 175.119 176.600 -0.350 0.000 1.010 297 K CA -0.853 55.131 56.287 -0.506 0.000 0.889 297 K CB 2.022 33.956 32.500 -0.942 0.000 1.514 297 K HN 0.100 nan 8.250 nan 0.000 0.424 298 E N 1.041 121.102 120.200 -0.232 0.000 2.373 298 E HA 0.165 4.515 4.350 0.001 0.000 0.267 298 E C -1.048 175.501 176.600 -0.086 0.000 1.032 298 E CA -0.395 55.923 56.400 -0.138 0.000 0.889 298 E CB 0.737 30.390 29.700 -0.079 0.000 0.984 298 E HN 0.140 nan 8.360 nan 0.000 0.425 299 L N 4.107 125.207 121.223 -0.205 0.000 2.319 299 L HA 0.342 4.682 4.340 0.001 0.000 0.281 299 L C -1.866 174.627 176.870 -0.628 0.000 1.005 299 L CA -0.458 54.235 54.840 -0.245 0.000 0.828 299 L CB 0.522 42.440 42.059 -0.235 0.000 1.227 299 L HN 0.393 nan 8.230 nan 0.000 0.415 300 Y N 5.333 125.486 120.300 -0.245 0.000 2.338 300 Y HA 0.357 4.908 4.550 0.001 0.000 0.333 300 Y C 0.326 176.083 175.900 -0.239 0.000 0.968 300 Y CA -0.480 57.484 58.100 -0.228 0.000 1.123 300 Y CB 1.396 39.802 38.460 -0.090 0.000 1.165 300 Y HN 0.565 nan 8.280 nan 0.000 0.452 301 F N 0.866 120.889 119.950 0.123 0.000 2.084 301 F HA -0.061 4.467 4.527 0.001 0.000 0.296 301 F C 1.984 177.795 175.800 0.019 0.000 1.111 301 F CA 1.277 59.295 58.000 0.030 0.000 1.224 301 F CB -0.702 38.296 39.000 -0.003 0.000 0.991 301 F HN 0.568 nan 8.300 nan 0.000 0.471 302 S N 0.515 116.354 115.700 0.232 0.000 2.498 302 S HA 0.578 5.049 4.470 0.001 0.000 0.314 302 S C 0.276 174.925 174.600 0.081 0.000 1.141 302 S CA 0.397 58.668 58.200 0.119 0.000 1.087 302 S CB -0.904 62.351 63.200 0.093 0.000 1.178 302 S HN 0.442 nan 8.310 nan 0.000 0.533 303 Q N 0.000 119.838 119.800 0.063 0.000 2.315 303 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 303 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 303 Q CB 0.000 28.775 28.738 0.062 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481