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 1t3i_1_A DATA FIRST_RESID 7 DATA SEQUENCE PSLAATVRQD FPILNQEING HPLVYLDNAA TSQKPRAVLE KLMHYYENDN DATA SEQUENCE ANVXXGAHQL SVRATDAYEA VRNKVAKFIN ARSPREIVYT RNATEAINLV DATA SEQUENCE AYSWGMNNLK AGDEIITTVM EHHSNLVPWQ MVAAKTGAVL KFVQLDEQES DATA SEQUENCE FDLEHFKTLL SEKTKLVTVV HISNTLGCVN PAEEIAQLAH QAGAKVLVDA DATA SEQUENCE CQSAPHYPLD VQLIDCDWLV ASGHKMCAPT GIGFLYGKEE ILEAMPPFFG DATA SEQUENCE GGEMIAEVFF DHFTTGELPH KFEAGTPAIA EAIALGAAVD YLTDLGMENI DATA SEQUENCE HNYEVELTHY LWQGLGQIPQ LRLYGPNPKH GDRAALASFN VAGLHASDVA DATA SEQUENCE TMVDQDGIAI RSGHHCTQPL HRLFDASGSA RASLYFYNTK EEIDLFLQSL DATA SEQUENCE QATIRFFS 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.273 177.300 -0.045 0.000 1.155 7 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 7 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 8 S N 0.909 116.578 115.700 -0.051 0.000 2.580 8 S HA 0.100 4.566 4.470 -0.006 0.000 0.266 8 S C 1.275 175.715 174.600 -0.268 0.000 1.354 8 S CA -0.288 57.833 58.200 -0.132 0.000 1.008 8 S CB 0.832 63.999 63.200 -0.055 0.000 0.898 8 S HN 0.542 nan 8.310 nan 0.000 0.555 9 L N 1.876 122.764 121.223 -0.559 0.000 2.042 9 L HA 0.004 4.341 4.340 -0.006 0.000 0.210 9 L C 2.592 179.264 176.870 -0.330 0.000 1.076 9 L CA 2.471 57.016 54.840 -0.491 0.000 0.749 9 L CB -1.663 39.998 42.059 -0.664 0.000 0.893 9 L HN 0.939 nan 8.230 nan 0.000 0.432 10 A N -0.360 122.192 122.820 -0.447 0.000 1.877 10 A HA -0.132 4.184 4.320 -0.006 0.000 0.216 10 A C 2.485 180.096 177.584 0.045 0.000 1.186 10 A CA 1.993 54.012 52.037 -0.030 0.000 0.620 10 A CB -1.300 17.778 19.000 0.130 0.000 0.822 10 A HN 0.610 nan 8.150 nan 0.000 0.443 11 A N -0.310 122.507 122.820 -0.004 0.000 1.940 11 A HA -0.150 4.166 4.320 -0.006 0.000 0.219 11 A C 2.386 179.994 177.584 0.041 0.000 1.176 11 A CA 2.612 54.667 52.037 0.030 0.000 0.631 11 A CB -1.377 17.628 19.000 0.009 0.000 0.814 11 A HN 0.864 nan 8.150 nan 0.000 0.446 12 T N -2.745 111.818 114.554 0.015 0.000 3.055 12 T HA 0.060 4.406 4.350 -0.006 0.000 0.265 12 T C 1.300 176.056 174.700 0.093 0.000 1.111 12 T CA 1.432 63.549 62.100 0.029 0.000 1.118 12 T CB -0.231 68.627 68.868 -0.017 0.000 0.909 12 T HN 0.874 nan 8.240 nan 0.000 0.501 13 V N -2.467 117.550 119.914 0.172 0.000 3.604 13 V HA 0.450 4.567 4.120 -0.006 0.000 0.277 13 V C 2.291 178.651 176.094 0.443 0.000 1.399 13 V CA -0.406 62.097 62.300 0.338 0.000 1.034 13 V CB -0.470 31.666 31.823 0.521 0.000 0.824 13 V HN 0.184 nan 8.190 nan 0.000 0.439 14 R N 1.077 121.765 120.500 0.314 0.000 2.139 14 R HA -0.170 4.167 4.340 -0.006 0.000 0.243 14 R C 2.557 179.014 176.300 0.262 0.000 1.145 14 R CA 2.318 58.590 56.100 0.286 0.000 0.976 14 R CB -0.591 29.808 30.300 0.165 0.000 0.866 14 R HN 0.756 nan 8.270 nan 0.000 0.449 15 Q N 1.017 120.931 119.800 0.189 0.000 2.364 15 Q HA -0.133 4.203 4.340 -0.006 0.000 0.207 15 Q C 1.262 177.320 176.000 0.097 0.000 0.970 15 Q CA 1.709 57.583 55.803 0.119 0.000 0.888 15 Q CB -0.267 28.521 28.738 0.083 0.000 0.951 15 Q HN 0.353 nan 8.270 nan 0.000 0.469 16 D N -1.183 119.303 120.400 0.143 0.000 2.317 16 D HA 0.078 4.714 4.640 -0.006 0.000 0.211 16 D C -0.634 175.444 176.300 -0.369 0.000 0.966 16 D CA 0.268 54.219 54.000 -0.082 0.000 0.876 16 D CB 0.098 40.851 40.800 -0.078 0.000 0.927 16 D HN 0.564 nan 8.370 nan 0.000 0.519 17 F N 1.397 121.313 119.950 -0.057 0.000 2.311 17 F HA 0.259 4.782 4.527 -0.007 0.000 0.371 17 F C -1.341 174.382 175.800 -0.128 0.000 1.083 17 F CA -2.343 55.567 58.000 -0.149 0.000 1.113 17 F CB 1.577 40.397 39.000 -0.300 0.000 1.349 17 F HN -0.208 nan 8.300 nan 0.000 0.470 18 P HA -0.205 nan 4.420 nan 0.000 0.218 18 P C 1.882 179.172 177.300 -0.016 0.000 1.148 18 P CA 1.353 64.445 63.100 -0.012 0.000 0.822 18 P CB 0.672 32.352 31.700 -0.033 0.000 0.784 19 I N -0.577 119.972 120.570 -0.035 0.000 2.614 19 I HA -0.164 4.002 4.170 -0.006 0.000 0.258 19 I C 2.155 178.228 176.117 -0.072 0.000 1.189 19 I CA 0.763 62.023 61.300 -0.066 0.000 1.462 19 I CB -0.178 37.752 38.000 -0.116 0.000 1.092 19 I HN -0.176 nan 8.210 nan 0.000 0.442 20 L N 0.189 121.369 121.223 -0.072 0.000 2.275 20 L HA -0.119 4.217 4.340 -0.006 0.000 0.215 20 L C 0.942 177.809 176.870 -0.005 0.000 1.119 20 L CA 0.513 55.317 54.840 -0.060 0.000 0.790 20 L CB -0.771 41.240 42.059 -0.081 0.000 0.919 20 L HN 0.257 nan 8.230 nan 0.000 0.443 21 N N 1.407 120.109 118.700 0.003 0.000 3.188 21 N HA 0.099 4.835 4.740 -0.006 0.000 0.279 21 N C -0.580 174.938 175.510 0.013 0.000 1.213 21 N CA -0.176 52.883 53.050 0.016 0.000 1.138 21 N CB 0.015 38.513 38.487 0.019 0.000 1.417 21 N HN 0.382 nan 8.380 nan 0.000 0.526 22 Q N -0.605 119.207 119.800 0.019 0.000 2.575 22 Q HA 0.414 4.750 4.340 -0.006 0.000 0.290 22 Q C -1.470 174.552 176.000 0.036 0.000 0.963 22 Q CA -1.024 54.792 55.803 0.021 0.000 0.783 22 Q CB 1.198 29.944 28.738 0.013 0.000 1.467 22 Q HN 0.123 nan 8.270 nan 0.000 0.402 23 E N 0.849 121.071 120.200 0.036 0.000 2.195 23 E HA 0.537 4.884 4.350 -0.006 0.000 0.271 23 E C -0.787 175.849 176.600 0.059 0.000 0.923 23 E CA -0.979 55.452 56.400 0.050 0.000 0.790 23 E CB 1.731 31.450 29.700 0.033 0.000 1.155 23 E HN 0.369 nan 8.360 nan 0.000 0.402 24 I N 2.979 123.602 120.570 0.089 0.000 2.436 24 I HA 0.155 4.321 4.170 -0.006 0.000 0.289 24 I C -0.009 176.187 176.117 0.132 0.000 1.010 24 I CA -0.666 60.689 61.300 0.092 0.000 1.098 24 I CB 1.288 39.343 38.000 0.091 0.000 1.266 24 I HN 0.593 nan 8.210 nan 0.000 0.434 25 N N 4.973 123.736 118.700 0.106 0.000 2.710 25 N HA -0.223 4.513 4.740 -0.006 0.000 0.249 25 N C 1.107 176.726 175.510 0.182 0.000 1.059 25 N CA 1.253 54.381 53.050 0.130 0.000 0.720 25 N CB -0.786 37.782 38.487 0.134 0.000 0.983 25 N HN 1.156 nan 8.380 nan 0.000 0.544 26 G N -1.658 107.183 108.800 0.069 0.000 2.176 26 G HA2 -0.315 3.642 3.960 -0.006 0.000 0.253 26 G HA3 -0.315 3.642 3.960 -0.006 0.000 0.253 26 G C -0.175 174.555 174.900 -0.284 0.000 0.979 26 G CA 0.819 45.861 45.100 -0.096 0.000 0.641 26 G HN 0.757 nan 8.290 nan 0.000 0.530 27 H N 0.333 119.421 119.070 0.029 0.000 2.747 27 H HA 0.580 5.132 4.556 -0.006 0.000 0.371 27 H C -2.423 172.929 175.328 0.040 0.000 1.161 27 H CA -1.585 54.484 56.048 0.035 0.000 1.167 27 H CB 2.134 31.920 29.762 0.040 0.000 1.732 27 H HN 0.079 nan 8.280 nan 0.000 0.544 28 P HA -0.025 nan 4.420 nan 0.000 0.268 28 P C -0.245 177.127 177.300 0.119 0.000 1.204 28 P CA -0.396 62.771 63.100 0.110 0.000 0.768 28 P CB 0.927 32.684 31.700 0.094 0.000 0.842 29 L N 4.992 126.273 121.223 0.097 0.000 2.525 29 L HA 0.056 4.392 4.340 -0.006 0.000 0.278 29 L C -0.519 176.419 176.870 0.113 0.000 1.218 29 L CA 0.570 55.471 54.840 0.103 0.000 0.878 29 L CB 0.231 42.341 42.059 0.085 0.000 1.127 29 L HN 0.134 nan 8.230 nan 0.000 0.492 30 V N 6.626 126.613 119.914 0.121 0.000 2.340 30 V HA 0.149 4.265 4.120 -0.006 0.000 0.277 30 V C -0.933 175.234 176.094 0.122 0.000 1.017 30 V CA -0.502 61.868 62.300 0.116 0.000 0.820 30 V CB 0.526 32.405 31.823 0.094 0.000 1.028 30 V HN 0.661 nan 8.190 nan 0.000 0.436 31 Y N 5.835 126.155 120.300 0.034 0.000 2.556 31 Y HA 0.480 5.026 4.550 -0.006 0.000 0.352 31 Y C 0.430 176.352 175.900 0.036 0.000 1.006 31 Y CA -0.441 57.680 58.100 0.034 0.000 1.277 31 Y CB 0.708 39.194 38.460 0.044 0.000 1.136 31 Y HN 0.558 nan 8.280 nan 0.000 0.523 32 L N 5.838 126.805 121.223 -0.425 0.000 3.141 32 L HA 0.266 4.602 4.340 -0.006 0.000 0.263 32 L C -0.111 176.456 176.870 -0.505 0.000 1.312 32 L CA 0.051 54.655 54.840 -0.393 0.000 1.012 32 L CB 0.290 42.122 42.059 -0.378 0.000 1.408 32 L HN 0.475 nan 8.230 nan 0.000 0.559 33 D N -0.538 119.351 120.400 -0.852 0.000 2.891 33 D HA 0.102 4.739 4.640 -0.006 0.000 0.332 33 D C 1.028 177.120 176.300 -0.346 0.000 1.369 33 D CA 0.049 53.711 54.000 -0.564 0.000 0.827 33 D CB 0.390 40.895 40.800 -0.492 0.000 1.141 33 D HN 0.022 nan 8.370 nan 0.000 0.464 34 N N 0.085 118.665 118.700 -0.200 0.000 2.381 34 N HA -0.093 4.643 4.740 -0.006 0.000 0.182 34 N C 1.560 177.074 175.510 0.007 0.000 1.025 34 N CA 0.757 53.844 53.050 0.062 0.000 0.888 34 N CB 0.296 38.814 38.487 0.052 0.000 0.965 34 N HN 0.299 nan 8.380 nan 0.000 0.438 35 A N 0.820 123.612 122.820 -0.046 0.000 2.066 35 A HA 0.165 4.481 4.320 -0.006 0.000 0.218 35 A C 2.309 179.912 177.584 0.033 0.000 1.157 35 A CA 1.330 53.350 52.037 -0.027 0.000 0.670 35 A CB -0.217 18.738 19.000 -0.076 0.000 0.804 35 A HN 0.301 nan 8.150 nan 0.000 0.453 36 A N -2.017 120.839 122.820 0.061 0.000 1.878 36 A HA 0.359 4.676 4.320 -0.006 0.000 0.213 36 A C 1.161 178.892 177.584 0.246 0.000 1.192 36 A CA 1.736 53.858 52.037 0.141 0.000 0.619 36 A CB -0.163 18.907 19.000 0.116 0.000 0.837 36 A HN 0.526 nan 8.150 nan 0.000 0.446 37 T N -1.511 113.204 114.554 0.267 0.000 2.893 37 T HA 0.467 4.813 4.350 -0.006 0.000 0.337 37 T C -0.802 174.101 174.700 0.338 0.000 1.587 37 T CA 0.020 62.331 62.100 0.352 0.000 1.066 37 T CB 1.103 70.209 68.868 0.397 0.000 1.414 37 T HN 0.722 nan 8.240 nan 0.000 0.488 38 S N 3.212 119.077 115.700 0.275 0.000 2.687 38 S HA 0.782 5.248 4.470 -0.006 0.000 0.283 38 S C -0.410 174.343 174.600 0.255 0.000 1.170 38 S CA -0.811 57.590 58.200 0.335 0.000 1.008 38 S CB 1.292 64.700 63.200 0.347 0.000 1.026 38 S HN 0.653 nan 8.310 nan 0.000 0.541 39 Q N 0.817 120.768 119.800 0.252 0.000 2.212 39 Q HA 0.503 4.840 4.340 -0.006 0.000 0.238 39 Q C -0.586 175.593 176.000 0.299 0.000 0.955 39 Q CA -0.609 55.230 55.803 0.061 0.000 0.906 39 Q CB 0.926 29.492 28.738 -0.286 0.000 1.215 39 Q HN 0.616 nan 8.270 nan 0.000 0.478 40 K N 1.741 122.258 120.400 0.196 0.000 2.164 40 K HA 0.559 4.875 4.320 -0.006 0.000 0.258 40 K C -2.416 174.005 176.600 -0.298 0.000 0.951 40 K CA -2.054 54.273 56.287 0.067 0.000 0.844 40 K CB 1.215 33.709 32.500 -0.010 0.000 1.099 40 K HN 0.354 nan 8.250 nan 0.000 0.435 41 P HA 0.329 nan 4.420 nan 0.000 0.279 41 P C 0.151 177.105 177.300 -0.578 0.000 1.252 41 P CA -0.523 61.832 63.100 -1.242 0.000 0.811 41 P CB 1.145 31.819 31.700 -1.710 0.000 1.035 42 R N 1.383 121.626 120.500 -0.429 0.000 2.117 42 R HA -0.170 4.166 4.340 -0.006 0.000 0.243 42 R C 2.245 178.450 176.300 -0.159 0.000 1.143 42 R CA 2.055 58.027 56.100 -0.214 0.000 0.968 42 R CB -1.137 29.080 30.300 -0.138 0.000 0.863 42 R HN 0.545 nan 8.270 nan 0.000 0.444 43 A N 0.702 123.418 122.820 -0.173 0.000 1.917 43 A HA -0.170 4.146 4.320 -0.006 0.000 0.219 43 A C 2.362 179.898 177.584 -0.081 0.000 1.182 43 A CA 1.790 53.779 52.037 -0.079 0.000 0.633 43 A CB -0.573 18.434 19.000 0.012 0.000 0.819 43 A HN 0.145 nan 8.150 nan 0.000 0.448 44 V N -0.045 119.783 119.914 -0.143 0.000 2.323 44 V HA -0.204 3.912 4.120 -0.006 0.000 0.244 44 V C 2.548 178.613 176.094 -0.048 0.000 1.041 44 V CA 1.807 64.053 62.300 -0.089 0.000 1.025 44 V CB -0.733 31.025 31.823 -0.109 0.000 0.656 44 V HN 0.570 nan 8.190 nan 0.000 0.451 45 L N -0.228 120.957 121.223 -0.064 0.000 2.083 45 L HA -0.176 4.160 4.340 -0.006 0.000 0.209 45 L C 2.533 179.414 176.870 0.019 0.000 1.083 45 L CA 1.648 56.478 54.840 -0.017 0.000 0.752 45 L CB -0.709 41.328 42.059 -0.038 0.000 0.899 45 L HN 0.407 nan 8.230 nan 0.000 0.433 46 E N 0.124 120.326 120.200 0.004 0.000 2.150 46 E HA -0.230 4.116 4.350 -0.006 0.000 0.193 46 E C 2.028 178.676 176.600 0.080 0.000 0.985 46 E CA 0.744 57.167 56.400 0.039 0.000 0.814 46 E CB 0.050 29.758 29.700 0.013 0.000 0.752 46 E HN 0.202 nan 8.360 nan 0.000 0.466 47 K N 1.105 121.533 120.400 0.047 0.000 2.057 47 K HA -0.138 4.178 4.320 -0.006 0.000 0.206 47 K C 1.908 178.572 176.600 0.108 0.000 1.050 47 K CA 0.627 56.953 56.287 0.064 0.000 0.935 47 K CB -0.270 32.237 32.500 0.012 0.000 0.715 47 K HN 0.013 nan 8.250 nan 0.000 0.439 48 L N 0.128 121.402 121.223 0.085 0.000 2.005 48 L HA -0.090 4.246 4.340 -0.006 0.000 0.207 48 L C 2.065 179.062 176.870 0.211 0.000 1.072 48 L CA 1.739 56.647 54.840 0.113 0.000 0.744 48 L CB -0.489 41.647 42.059 0.127 0.000 0.895 48 L HN 0.253 nan 8.230 nan 0.000 0.433 49 M N -1.359 118.357 119.600 0.194 0.000 2.117 49 M HA -0.238 4.238 4.480 -0.006 0.000 0.262 49 M C 2.424 178.821 176.300 0.162 0.000 1.065 49 M CA 1.764 57.181 55.300 0.194 0.000 1.114 49 M CB -1.425 31.250 32.600 0.125 0.000 1.361 49 M HN 0.448 nan 8.290 nan 0.000 0.408 50 H N -0.707 118.413 119.070 0.082 0.000 2.353 50 H HA -0.238 4.314 4.556 -0.006 0.000 0.300 50 H C 1.976 177.332 175.328 0.047 0.000 1.090 50 H CA 2.387 58.468 56.048 0.056 0.000 1.327 50 H CB -0.294 29.495 29.762 0.046 0.000 1.383 50 H HN 0.361 nan 8.280 nan 0.000 0.508 51 Y N -0.122 120.182 120.300 0.006 0.000 2.097 51 Y HA -0.314 4.232 4.550 -0.006 0.000 0.282 51 Y C 1.683 177.491 175.900 -0.154 0.000 1.152 51 Y CA 1.919 59.950 58.100 -0.114 0.000 1.136 51 Y CB -0.836 37.487 38.460 -0.228 0.000 0.975 51 Y HN 0.248 nan 8.280 nan 0.000 0.498 52 Y N 0.781 121.005 120.300 -0.126 0.000 2.352 52 Y HA -0.120 4.426 4.550 -0.006 0.000 0.292 52 Y C 2.245 178.011 175.900 -0.223 0.000 1.136 52 Y CA 1.693 59.667 58.100 -0.209 0.000 1.227 52 Y CB -0.381 38.076 38.460 -0.004 0.000 0.991 52 Y HN 0.324 nan 8.280 nan 0.000 0.545 53 E N -1.162 119.002 120.200 -0.059 0.000 2.447 53 E HA -0.017 4.329 4.350 -0.006 0.000 0.195 53 E C 0.784 177.261 176.600 -0.204 0.000 1.028 53 E CA 0.590 56.925 56.400 -0.108 0.000 0.876 53 E CB 0.084 29.735 29.700 -0.081 0.000 0.885 53 E HN 0.574 nan 8.360 nan 0.000 0.500 54 N N -0.613 117.894 118.700 -0.322 0.000 2.372 54 N HA -0.002 4.735 4.740 -0.006 0.000 0.242 54 N C 0.470 175.836 175.510 -0.241 0.000 1.124 54 N CA 0.197 53.061 53.050 -0.309 0.000 0.824 54 N CB 0.822 39.009 38.487 -0.500 0.000 1.468 54 N HN -0.093 nan 8.380 nan 0.000 0.470 55 D N -0.208 119.999 120.400 -0.322 0.000 2.441 55 D HA 0.058 4.695 4.640 -0.006 0.000 0.210 55 D C -0.261 175.805 176.300 -0.390 0.000 1.102 55 D CA -0.028 53.828 54.000 -0.241 0.000 0.840 55 D CB -0.169 40.604 40.800 -0.045 0.000 0.990 55 D HN 0.105 nan 8.370 nan 0.000 0.505 56 N N 1.496 119.745 118.700 -0.752 0.000 2.315 56 N HA 0.145 4.881 4.740 -0.006 0.000 0.270 56 N C -0.824 174.604 175.510 -0.136 0.000 1.329 56 N CA 0.341 53.001 53.050 -0.651 0.000 0.860 56 N CB 0.248 38.480 38.487 -0.424 0.000 1.095 56 N HN 0.117 nan 8.380 nan 0.000 0.487 57 A N 3.142 125.982 122.820 0.034 0.000 2.567 57 A HA 0.346 4.662 4.320 -0.006 0.000 0.291 57 A C -0.916 176.733 177.584 0.107 0.000 1.048 57 A CA -0.921 51.182 52.037 0.111 0.000 0.661 57 A CB 0.693 19.807 19.000 0.190 0.000 1.288 57 A HN 0.661 nan 8.150 nan 0.000 0.424 58 N N -0.076 118.670 118.700 0.077 0.000 2.482 58 N HA 0.452 5.188 4.740 -0.006 0.000 0.260 58 N C 0.394 175.888 175.510 -0.028 0.000 1.236 58 N CA 0.572 53.632 53.050 0.017 0.000 0.938 58 N CB 1.370 39.862 38.487 0.007 0.000 1.128 58 N HN 1.045 nan 8.380 nan 0.000 0.448 63 A N -0.097 122.628 122.820 -0.159 0.000 1.975 63 A HA 0.331 4.647 4.320 -0.006 0.000 0.215 63 A C 1.109 178.667 177.584 -0.044 0.000 1.170 63 A CA 1.683 53.678 52.037 -0.070 0.000 0.656 63 A CB -0.912 18.084 19.000 -0.006 0.000 0.821 63 A HN 1.374 nan 8.150 nan 0.000 0.449 64 H N -2.469 116.601 119.070 -0.000 0.000 2.679 64 H HA 0.453 5.006 4.556 -0.006 0.000 0.369 64 H C 1.018 176.348 175.328 0.003 0.000 1.178 64 H CA 0.216 56.263 56.048 -0.001 0.000 1.419 64 H CB 0.434 30.193 29.762 -0.005 0.000 1.458 64 H HN 0.135 nan 8.280 nan 0.000 0.605 65 Q N 1.008 120.909 119.800 0.167 0.000 2.112 65 Q HA -0.131 4.205 4.340 -0.006 0.000 0.206 65 Q C 1.648 177.716 176.000 0.113 0.000 0.987 65 Q CA 1.772 57.635 55.803 0.100 0.000 0.858 65 Q CB -0.450 28.334 28.738 0.075 0.000 0.905 65 Q HN 0.798 nan 8.270 nan 0.000 0.420 66 L N -0.245 121.111 121.223 0.220 0.000 2.046 66 L HA -0.121 4.215 4.340 -0.006 0.000 0.208 66 L C 2.473 179.407 176.870 0.107 0.000 1.077 66 L CA 2.066 57.002 54.840 0.161 0.000 0.747 66 L CB -1.279 40.879 42.059 0.165 0.000 0.896 66 L HN 0.252 nan 8.230 nan 0.000 0.432 67 S N -1.202 114.498 115.700 0.001 0.000 2.382 67 S HA -0.136 4.331 4.470 -0.006 0.000 0.228 67 S C 2.068 176.624 174.600 -0.073 0.000 1.027 67 S CA 1.312 59.413 58.200 -0.166 0.000 0.991 67 S CB -0.169 62.680 63.200 -0.585 0.000 0.823 67 S HN 0.187 nan 8.310 nan 0.000 0.469 68 V N 1.713 121.592 119.914 -0.058 0.000 2.295 68 V HA -0.138 3.978 4.120 -0.006 0.000 0.246 68 V C 2.692 178.807 176.094 0.035 0.000 1.049 68 V CA 2.134 64.428 62.300 -0.010 0.000 1.024 68 V CB -0.705 31.117 31.823 -0.000 0.000 0.648 68 V HN 0.408 nan 8.190 nan 0.000 0.447 69 R N -0.016 120.515 120.500 0.052 0.000 2.081 69 R HA -0.107 4.230 4.340 -0.006 0.000 0.235 69 R C 2.414 178.785 176.300 0.119 0.000 1.131 69 R CA 1.563 57.711 56.100 0.080 0.000 0.960 69 R CB -0.639 29.708 30.300 0.079 0.000 0.856 69 R HN 0.544 nan 8.270 nan 0.000 0.436 70 A N -0.059 122.841 122.820 0.132 0.000 1.898 70 A HA -0.133 4.183 4.320 -0.006 0.000 0.216 70 A C 2.107 179.793 177.584 0.170 0.000 1.181 70 A CA 1.876 54.045 52.037 0.219 0.000 0.620 70 A CB -0.720 18.425 19.000 0.242 0.000 0.819 70 A HN 0.295 nan 8.150 nan 0.000 0.442 71 T N 0.254 114.875 114.554 0.111 0.000 2.777 71 T HA -0.113 4.234 4.350 -0.006 0.000 0.266 71 T C 1.498 176.288 174.700 0.149 0.000 1.040 71 T CA 1.458 63.633 62.100 0.125 0.000 1.141 71 T CB -0.382 68.523 68.868 0.062 0.000 0.868 71 T HN 0.450 nan 8.240 nan 0.000 0.444 72 D N 1.415 121.877 120.400 0.104 0.000 2.097 72 D HA -0.018 4.618 4.640 -0.006 0.000 0.195 72 D C 2.401 178.753 176.300 0.087 0.000 0.989 72 D CA 1.282 55.332 54.000 0.084 0.000 0.827 72 D CB -0.483 40.355 40.800 0.062 0.000 0.966 72 D HN 0.392 nan 8.370 nan 0.000 0.456 73 A N 0.225 123.107 122.820 0.104 0.000 1.877 73 A HA -0.224 4.092 4.320 -0.006 0.000 0.216 73 A C 2.230 179.856 177.584 0.069 0.000 1.186 73 A CA 1.429 53.516 52.037 0.082 0.000 0.620 73 A CB -1.142 17.925 19.000 0.112 0.000 0.822 73 A HN 0.366 nan 8.150 nan 0.000 0.443 74 Y N 0.655 120.946 120.300 -0.014 0.000 2.145 74 Y HA -0.190 4.356 4.550 -0.005 0.000 0.286 74 Y C 2.272 178.194 175.900 0.038 0.000 1.145 74 Y CA 2.251 60.333 58.100 -0.031 0.000 1.148 74 Y CB -0.194 38.248 38.460 -0.030 0.000 0.981 74 Y HN 0.444 nan 8.280 nan 0.000 0.507 75 E N -0.062 120.171 120.200 0.055 0.000 2.204 75 E HA -0.171 4.175 4.350 -0.006 0.000 0.195 75 E C 2.184 178.759 176.600 -0.042 0.000 0.990 75 E CA 0.658 57.059 56.400 0.001 0.000 0.821 75 E CB -0.215 29.552 29.700 0.112 0.000 0.750 75 E HN 0.602 nan 8.360 nan 0.000 0.477 76 A N 0.764 123.565 122.820 -0.032 0.000 2.067 76 A HA -0.090 4.227 4.320 -0.006 0.000 0.219 76 A C 2.381 179.933 177.584 -0.054 0.000 1.158 76 A CA 0.665 52.685 52.037 -0.029 0.000 0.661 76 A CB -0.268 18.724 19.000 -0.013 0.000 0.801 76 A HN 0.096 nan 8.150 nan 0.000 0.452 77 V N -0.128 119.726 119.914 -0.100 0.000 2.343 77 V HA -0.259 3.857 4.120 -0.006 0.000 0.247 77 V C 2.546 178.626 176.094 -0.023 0.000 1.051 77 V CA 2.190 64.436 62.300 -0.091 0.000 1.036 77 V CB -0.809 30.904 31.823 -0.184 0.000 0.654 77 V HN 0.617 nan 8.190 nan 0.000 0.451 78 R N 0.264 120.767 120.500 0.005 0.000 2.103 78 R HA -0.228 4.109 4.340 -0.006 0.000 0.242 78 R C 2.324 178.590 176.300 -0.057 0.000 1.142 78 R CA 2.070 58.155 56.100 -0.025 0.000 0.960 78 R CB -0.419 29.824 30.300 -0.095 0.000 0.858 78 R HN 0.628 nan 8.270 nan 0.000 0.439 79 N N 0.259 118.935 118.700 -0.040 0.000 2.331 79 N HA -0.126 4.610 4.740 -0.006 0.000 0.180 79 N C 1.113 176.608 175.510 -0.025 0.000 1.019 79 N CA 0.779 53.810 53.050 -0.031 0.000 0.881 79 N CB 0.196 38.672 38.487 -0.018 0.000 0.972 79 N HN 0.235 nan 8.380 nan 0.000 0.435 80 K N 0.253 120.635 120.400 -0.031 0.000 2.057 80 K HA -0.054 4.262 4.320 -0.006 0.000 0.207 80 K C 2.027 178.614 176.600 -0.021 0.000 1.049 80 K CA 0.942 57.215 56.287 -0.024 0.000 0.931 80 K CB 0.076 32.548 32.500 -0.046 0.000 0.714 80 K HN 0.008 nan 8.250 nan 0.000 0.440 81 V N 1.300 121.168 119.914 -0.077 0.000 2.358 81 V HA -0.213 3.903 4.120 -0.006 0.000 0.246 81 V C 2.342 178.379 176.094 -0.095 0.000 1.047 81 V CA 1.922 64.128 62.300 -0.157 0.000 1.035 81 V CB -0.647 30.968 31.823 -0.346 0.000 0.658 81 V HN 0.337 nan 8.190 nan 0.000 0.452 82 A N 0.529 123.301 122.820 -0.080 0.000 1.883 82 A HA -0.253 4.063 4.320 -0.006 0.000 0.217 82 A C 2.469 180.040 177.584 -0.021 0.000 1.186 82 A CA 2.835 54.843 52.037 -0.047 0.000 0.624 82 A CB -0.769 18.212 19.000 -0.031 0.000 0.822 82 A HN 0.531 nan 8.150 nan 0.000 0.444 83 K N -1.165 119.238 120.400 0.005 0.000 2.148 83 K HA -0.031 4.285 4.320 -0.006 0.000 0.204 83 K C 1.927 178.557 176.600 0.050 0.000 1.050 83 K CA 1.439 57.735 56.287 0.015 0.000 0.942 83 K CB -1.227 31.287 32.500 0.023 0.000 0.724 83 K HN 0.601 nan 8.250 nan 0.000 0.446 84 F N 1.261 121.171 119.950 -0.067 0.000 2.171 84 F HA -0.032 4.492 4.527 -0.004 0.000 0.300 84 F C 1.785 177.565 175.800 -0.034 0.000 1.090 84 F CA 1.785 59.761 58.000 -0.041 0.000 1.293 84 F CB 0.193 39.175 39.000 -0.031 0.000 1.013 84 F HN 0.241 nan 8.300 nan 0.000 0.486 85 I N -2.747 117.794 120.570 -0.049 0.000 3.941 85 I HA 0.185 4.352 4.170 -0.006 0.000 0.335 85 I C 0.673 176.678 176.117 -0.187 0.000 1.402 85 I CA 0.149 61.358 61.300 -0.151 0.000 1.112 85 I CB -0.648 37.322 38.000 -0.050 0.000 1.043 85 I HN 0.301 nan 8.210 nan 0.000 0.395 86 N N 1.864 120.479 118.700 -0.140 0.000 2.735 86 N HA -0.183 4.553 4.740 -0.006 0.000 0.248 86 N C 0.290 175.714 175.510 -0.142 0.000 1.083 86 N CA 0.333 53.308 53.050 -0.125 0.000 0.703 86 N CB -0.367 38.041 38.487 -0.130 0.000 1.005 86 N HN 0.704 nan 8.380 nan 0.000 0.550 87 A N 0.522 123.258 122.820 -0.141 0.000 2.386 87 A HA 0.216 4.532 4.320 -0.006 0.000 0.248 87 A C 1.284 178.864 177.584 -0.007 0.000 1.082 87 A CA -0.072 51.906 52.037 -0.099 0.000 0.789 87 A CB 0.462 19.467 19.000 0.008 0.000 1.025 87 A HN 0.519 nan 8.150 nan 0.000 0.490 88 R N 0.178 120.706 120.500 0.046 0.000 2.115 88 R HA -0.004 4.332 4.340 -0.006 0.000 0.230 88 R C 0.517 176.833 176.300 0.027 0.000 1.111 88 R CA 1.486 57.603 56.100 0.029 0.000 0.976 88 R CB -0.030 30.292 30.300 0.036 0.000 0.870 88 R HN 0.635 nan 8.270 nan 0.000 0.445 89 S N -1.184 114.544 115.700 0.047 0.000 2.541 89 S HA 0.275 4.741 4.470 -0.006 0.000 0.271 89 S C -2.287 172.325 174.600 0.020 0.000 1.133 89 S CA -1.681 56.534 58.200 0.024 0.000 0.876 89 S CB 2.114 65.324 63.200 0.017 0.000 1.105 89 S HN -0.156 nan 8.310 nan 0.000 0.470 90 P HA -0.037 nan 4.420 nan 0.000 0.225 90 P C 0.751 178.014 177.300 -0.063 0.000 1.148 90 P CA 0.598 63.674 63.100 -0.039 0.000 0.779 90 P CB 0.013 31.686 31.700 -0.045 0.000 0.780 91 R N 0.349 120.824 120.500 -0.042 0.000 2.285 91 R HA -0.035 4.302 4.340 -0.006 0.000 0.213 91 R C 1.727 178.006 176.300 -0.036 0.000 1.068 91 R CA 0.802 56.868 56.100 -0.057 0.000 1.004 91 R CB -0.367 29.915 30.300 -0.030 0.000 0.873 91 R HN 0.394 nan 8.270 nan 0.000 0.467 92 E N 0.139 120.335 120.200 -0.007 0.000 2.479 92 E HA 0.058 4.404 4.350 -0.006 0.000 0.193 92 E C -0.175 176.437 176.600 0.021 0.000 1.049 92 E CA 0.083 56.479 56.400 -0.007 0.000 0.870 92 E CB 0.475 30.215 29.700 0.067 0.000 0.944 92 E HN 0.115 nan 8.360 nan 0.000 0.492 93 I N 1.958 122.515 120.570 -0.022 0.000 2.354 93 I HA 0.226 4.393 4.170 -0.006 0.000 0.292 93 I C -0.193 175.814 176.117 -0.184 0.000 0.989 93 I CA -0.756 60.505 61.300 -0.065 0.000 1.188 93 I CB 1.471 39.358 38.000 -0.187 0.000 1.342 93 I HN -0.268 nan 8.210 nan 0.000 0.457 94 V N 7.298 127.164 119.914 -0.079 0.000 2.444 94 V HA 0.346 4.462 4.120 -0.006 0.000 0.294 94 V C -0.582 175.534 176.094 0.037 0.000 1.022 94 V CA -0.807 61.448 62.300 -0.075 0.000 0.850 94 V CB 1.593 33.425 31.823 0.015 0.000 0.992 94 V HN 0.372 nan 8.190 nan 0.000 0.426 95 Y N 3.065 123.467 120.300 0.171 0.000 2.346 95 Y HA 0.563 5.109 4.550 -0.006 0.000 0.330 95 Y C 1.061 177.053 175.900 0.154 0.000 1.178 95 Y CA -0.466 57.745 58.100 0.186 0.000 1.331 95 Y CB 1.091 39.658 38.460 0.178 0.000 1.253 95 Y HN 0.800 nan 8.280 nan 0.000 0.529 96 T N -0.951 113.793 114.554 0.318 0.000 2.804 96 T HA 0.412 4.758 4.350 -0.006 0.000 0.290 96 T C 0.840 175.643 174.700 0.172 0.000 1.099 96 T CA -1.123 61.088 62.100 0.185 0.000 1.011 96 T CB 2.058 70.995 68.868 0.113 0.000 1.291 96 T HN 0.606 nan 8.240 nan 0.000 0.523 97 R N 0.820 121.399 120.500 0.132 0.000 2.093 97 R HA 0.050 4.387 4.340 -0.006 0.000 0.224 97 R C -0.092 176.282 176.300 0.123 0.000 1.101 97 R CA 1.528 57.703 56.100 0.124 0.000 0.979 97 R CB -0.385 29.984 30.300 0.114 0.000 0.877 97 R HN 0.853 nan 8.270 nan 0.000 0.441 98 N N -3.551 115.215 118.700 0.109 0.000 3.106 98 N HA 0.172 4.909 4.740 -0.006 0.000 0.253 98 N C -0.140 175.397 175.510 0.046 0.000 1.506 98 N CA -0.052 53.060 53.050 0.103 0.000 0.876 98 N CB 0.445 39.007 38.487 0.124 0.000 1.452 98 N HN -0.129 nan 8.380 nan 0.000 0.542 99 A N -0.452 122.370 122.820 0.004 0.000 1.972 99 A HA -0.069 4.247 4.320 -0.006 0.000 0.219 99 A C 1.677 179.244 177.584 -0.028 0.000 1.169 99 A CA 2.148 54.152 52.037 -0.056 0.000 0.635 99 A CB -1.446 17.492 19.000 -0.104 0.000 0.810 99 A HN 0.740 nan 8.150 nan 0.000 0.446 100 T N -0.379 114.177 114.554 0.004 0.000 2.684 100 T HA -0.183 4.163 4.350 -0.006 0.000 0.267 100 T C 1.863 176.575 174.700 0.020 0.000 1.036 100 T CA 1.654 63.767 62.100 0.020 0.000 1.148 100 T CB -0.233 68.674 68.868 0.066 0.000 0.863 100 T HN 0.772 nan 8.240 nan 0.000 0.436 101 E N 0.961 121.187 120.200 0.043 0.000 2.110 101 E HA -0.121 4.226 4.350 -0.006 0.000 0.193 101 E C 2.354 178.957 176.600 0.004 0.000 0.988 101 E CA 1.018 57.449 56.400 0.052 0.000 0.804 101 E CB -0.246 29.493 29.700 0.065 0.000 0.745 101 E HN 0.473 nan 8.360 nan 0.000 0.458 102 A N 1.102 123.913 122.820 -0.015 0.000 1.902 102 A HA -0.158 4.158 4.320 -0.006 0.000 0.217 102 A C 2.177 179.696 177.584 -0.108 0.000 1.181 102 A CA 1.412 53.418 52.037 -0.052 0.000 0.623 102 A CB -0.588 18.389 19.000 -0.038 0.000 0.818 102 A HN 0.370 nan 8.150 nan 0.000 0.443 103 I N -0.178 120.334 120.570 -0.096 0.000 2.252 103 I HA -0.230 3.936 4.170 -0.006 0.000 0.245 103 I C 2.176 178.125 176.117 -0.280 0.000 1.102 103 I CA 1.036 62.248 61.300 -0.146 0.000 1.385 103 I CB -0.461 37.484 38.000 -0.092 0.000 1.064 103 I HN 0.371 nan 8.210 nan 0.000 0.414 104 N N 0.980 119.567 118.700 -0.188 0.000 2.223 104 N HA -0.167 4.569 4.740 -0.006 0.000 0.185 104 N C 2.017 177.405 175.510 -0.203 0.000 1.016 104 N CA 1.125 54.091 53.050 -0.140 0.000 0.863 104 N CB -0.103 38.447 38.487 0.106 0.000 0.983 104 N HN 0.358 nan 8.380 nan 0.000 0.429 105 L N 1.132 122.220 121.223 -0.225 0.000 2.017 105 L HA -0.150 4.187 4.340 -0.006 0.000 0.208 105 L C 2.098 178.709 176.870 -0.431 0.000 1.073 105 L CA 1.081 55.682 54.840 -0.398 0.000 0.745 105 L CB -0.204 41.741 42.059 -0.190 0.000 0.894 105 L HN -0.112 nan 8.230 nan 0.000 0.432 106 V N 0.234 119.913 119.914 -0.392 0.000 2.343 106 V HA -0.272 3.845 4.120 -0.006 0.000 0.247 106 V C 2.822 178.768 176.094 -0.246 0.000 1.051 106 V CA 1.637 63.670 62.300 -0.444 0.000 1.036 106 V CB -1.120 30.268 31.823 -0.726 0.000 0.654 106 V HN 0.605 nan 8.190 nan 0.000 0.451 107 A N -1.017 121.573 122.820 -0.383 0.000 1.877 107 A HA -0.232 4.084 4.320 -0.006 0.000 0.216 107 A C 2.092 179.469 177.584 -0.344 0.000 1.186 107 A CA 2.003 53.758 52.037 -0.471 0.000 0.620 107 A CB -0.734 17.651 19.000 -1.025 0.000 0.822 107 A HN 0.553 nan 8.150 nan 0.000 0.443 108 Y N -0.483 119.576 120.300 -0.401 0.000 2.184 108 Y HA -0.087 4.460 4.550 -0.006 0.000 0.290 108 Y C 3.219 178.967 175.900 -0.254 0.000 1.129 108 Y CA 1.542 59.414 58.100 -0.379 0.000 1.144 108 Y CB -0.362 37.650 38.460 -0.747 0.000 0.995 108 Y HN 0.375 nan 8.280 nan 0.000 0.513 109 S N -1.245 114.372 115.700 -0.138 0.000 2.348 109 S HA -0.198 4.269 4.470 -0.006 0.000 0.219 109 S C 1.795 176.482 174.600 0.145 0.000 1.033 109 S CA 1.293 59.532 58.200 0.065 0.000 0.974 109 S CB -0.519 62.761 63.200 0.133 0.000 0.868 109 S HN 0.591 nan 8.310 nan 0.000 0.459 110 W N 1.532 122.808 121.300 -0.040 0.000 2.539 110 W HA 0.264 4.921 4.660 -0.005 0.000 0.299 110 W C 2.337 178.877 176.519 0.036 0.000 1.165 110 W CA 0.985 58.352 57.345 0.037 0.000 1.400 110 W CB -0.852 28.623 29.460 0.026 0.000 1.123 110 W HN 0.348 nan 8.180 nan 0.000 0.533 111 G N 0.915 109.903 108.800 0.312 0.000 2.514 111 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.217 111 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.217 111 G C 1.358 176.222 174.900 -0.059 0.000 1.198 111 G CA 1.683 46.903 45.100 0.200 0.000 0.780 111 G HN 0.109 nan 8.290 nan 0.000 0.565 112 M N 1.071 120.635 119.600 -0.061 0.000 2.346 112 M HA -0.011 4.465 4.480 -0.006 0.000 0.263 112 M C 1.534 177.789 176.300 -0.075 0.000 1.064 112 M CA 0.870 56.134 55.300 -0.060 0.000 1.083 112 M CB -0.844 31.747 32.600 -0.015 0.000 1.399 112 M HN 0.211 nan 8.290 nan 0.000 0.435 113 N N -0.201 118.423 118.700 -0.127 0.000 2.254 113 N HA 0.041 4.778 4.740 -0.006 0.000 0.190 113 N C 0.383 175.730 175.510 -0.272 0.000 1.107 113 N CA 0.358 53.322 53.050 -0.143 0.000 0.869 113 N CB 0.169 38.612 38.487 -0.074 0.000 0.983 113 N HN 0.416 nan 8.380 nan 0.000 0.487 114 N N -0.411 117.995 118.700 -0.489 0.000 2.159 114 N HA 0.257 4.993 4.740 -0.006 0.000 0.217 114 N C -0.617 174.628 175.510 -0.441 0.000 1.223 114 N CA 0.041 52.717 53.050 -0.624 0.000 0.896 114 N CB 1.262 38.933 38.487 -1.361 0.000 1.064 114 N HN -0.013 nan 8.380 nan 0.000 0.518 115 L N 0.816 121.857 121.223 -0.303 0.000 2.322 115 L HA 0.704 5.040 4.340 -0.006 0.000 0.281 115 L C 0.282 177.102 176.870 -0.083 0.000 1.014 115 L CA -0.731 54.023 54.840 -0.144 0.000 0.815 115 L CB 1.332 43.353 42.059 -0.063 0.000 1.247 115 L HN -0.011 nan 8.230 nan 0.000 0.421 116 K N 1.750 122.118 120.400 -0.053 0.000 2.306 116 K HA 0.892 5.208 4.320 -0.006 0.000 0.236 116 K C -0.039 176.552 176.600 -0.016 0.000 1.013 116 K CA -0.214 56.053 56.287 -0.033 0.000 0.857 116 K CB 1.336 33.818 32.500 -0.032 0.000 1.214 116 K HN 0.728 nan 8.250 nan 0.000 0.449 117 A N -0.265 122.549 122.820 -0.010 0.000 2.567 117 A HA 0.461 4.777 4.320 -0.006 0.000 0.240 117 A C 1.689 179.271 177.584 -0.003 0.000 1.053 117 A CA 1.506 53.541 52.037 -0.003 0.000 0.755 117 A CB -1.187 17.812 19.000 -0.001 0.000 0.978 117 A HN 2.527 nan 8.150 nan 0.000 0.507 118 G N 2.144 110.943 108.800 -0.001 0.000 2.299 118 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.237 118 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.237 118 G C 0.089 174.986 174.900 -0.005 0.000 1.027 118 G CA 0.321 45.420 45.100 -0.002 0.000 0.619 118 G HN 0.848 nan 8.290 nan 0.000 0.513 119 D N 2.010 122.408 120.400 -0.004 0.000 2.472 119 D HA 0.433 5.069 4.640 -0.006 0.000 0.237 119 D C 0.673 176.970 176.300 -0.005 0.000 1.141 119 D CA 0.632 54.631 54.000 -0.001 0.000 0.875 119 D CB 0.555 41.356 40.800 0.002 0.000 1.192 119 D HN 0.597 nan 8.370 nan 0.000 0.450 120 E N 0.961 121.155 120.200 -0.011 0.000 2.183 120 E HA 0.512 4.858 4.350 -0.006 0.000 0.271 120 E C -0.300 176.273 176.600 -0.045 0.000 0.919 120 E CA -0.651 55.729 56.400 -0.033 0.000 0.781 120 E CB 1.899 31.572 29.700 -0.045 0.000 1.140 120 E HN 0.296 nan 8.360 nan 0.000 0.402 121 I N 3.850 124.367 120.570 -0.087 0.000 2.389 121 I HA 0.337 4.504 4.170 -0.006 0.000 0.288 121 I C -0.423 175.577 176.117 -0.196 0.000 0.999 121 I CA -0.615 60.597 61.300 -0.147 0.000 1.129 121 I CB 1.130 39.017 38.000 -0.188 0.000 1.288 121 I HN 0.347 nan 8.210 nan 0.000 0.444 122 I N 5.618 126.097 120.570 -0.153 0.000 2.336 122 I HA 0.353 4.520 4.170 -0.006 0.000 0.292 122 I C 0.349 176.388 176.117 -0.131 0.000 0.991 122 I CA 0.082 61.313 61.300 -0.115 0.000 1.227 122 I CB 1.769 39.811 38.000 0.069 0.000 1.366 122 I HN 0.571 nan 8.210 nan 0.000 0.466 123 T N 3.456 117.895 114.554 -0.192 0.000 2.604 123 T HA 0.614 4.961 4.350 -0.006 0.000 0.267 123 T C -0.423 174.322 174.700 0.075 0.000 0.923 123 T CA -0.274 61.778 62.100 -0.080 0.000 1.077 123 T CB 1.833 70.638 68.868 -0.106 0.000 1.392 123 T HN 0.724 nan 8.240 nan 0.000 0.531 124 T N -1.006 113.681 114.554 0.223 0.000 2.916 124 T HA 0.494 4.840 4.350 -0.006 0.000 0.292 124 T C 1.371 176.310 174.700 0.398 0.000 1.064 124 T CA -0.029 62.246 62.100 0.291 0.000 1.011 124 T CB 1.044 70.066 68.868 0.256 0.000 1.152 124 T HN 0.751 nan 8.240 nan 0.000 0.510 125 V N 0.092 120.183 119.914 0.295 0.000 3.141 125 V HA 0.036 4.152 4.120 -0.006 0.000 0.265 125 V C 1.972 178.160 176.094 0.157 0.000 1.126 125 V CA 1.576 63.986 62.300 0.182 0.000 1.141 125 V CB -1.541 30.350 31.823 0.113 0.000 0.743 125 V HN 0.914 nan 8.190 nan 0.000 0.492 126 M N -1.404 118.303 119.600 0.178 0.000 2.428 126 M HA 0.384 4.860 4.480 -0.006 0.000 0.239 126 M C 0.294 176.694 176.300 0.166 0.000 1.121 126 M CA 0.125 55.513 55.300 0.147 0.000 1.019 126 M CB -0.117 32.560 32.600 0.129 0.000 1.485 126 M HN 0.147 nan 8.290 nan 0.000 0.484 127 E N 2.637 122.962 120.200 0.209 0.000 2.467 127 E HA -0.058 4.289 4.350 -0.006 0.000 0.264 127 E C -0.681 176.057 176.600 0.230 0.000 1.020 127 E CA 0.507 57.048 56.400 0.234 0.000 0.945 127 E CB 0.266 30.134 29.700 0.280 0.000 0.942 127 E HN 0.452 nan 8.360 nan 0.000 0.449 128 H N 0.945 120.092 119.070 0.128 0.000 2.690 128 H HA 0.047 4.599 4.556 -0.006 0.000 0.365 128 H C 1.143 176.566 175.328 0.158 0.000 1.142 128 H CA 0.241 56.333 56.048 0.074 0.000 1.417 128 H CB 0.577 30.380 29.762 0.068 0.000 1.446 128 H HN 0.564 nan 8.280 nan 0.000 0.599 129 H N 1.519 120.547 119.070 -0.070 0.000 2.426 129 H HA -0.152 4.400 4.556 -0.006 0.000 0.298 129 H C 1.881 177.332 175.328 0.205 0.000 1.107 129 H CA 1.100 57.174 56.048 0.043 0.000 1.298 129 H CB 0.299 30.015 29.762 -0.076 0.000 1.377 129 H HN 0.511 nan 8.280 nan 0.000 0.519 130 S N 0.370 116.423 115.700 0.589 0.000 2.447 130 S HA -0.114 4.353 4.470 -0.006 0.000 0.233 130 S C 1.483 176.189 174.600 0.178 0.000 1.006 130 S CA 0.840 59.224 58.200 0.308 0.000 0.957 130 S CB -0.077 63.252 63.200 0.215 0.000 0.773 130 S HN 0.393 nan 8.310 nan 0.000 0.507 131 N N 0.218 119.080 118.700 0.271 0.000 2.328 131 N HA 0.249 4.986 4.740 -0.006 0.000 0.247 131 N C 0.392 176.176 175.510 0.458 0.000 1.165 131 N CA -0.035 53.212 53.050 0.328 0.000 0.873 131 N CB 0.306 38.980 38.487 0.312 0.000 1.125 131 N HN 0.248 nan 8.380 nan 0.000 0.513 132 L N -1.590 119.829 121.223 0.327 0.000 2.678 132 L HA 0.361 4.697 4.340 -0.006 0.000 0.187 132 L C 1.470 178.455 176.870 0.192 0.000 1.073 132 L CA 0.721 55.775 54.840 0.356 0.000 0.883 132 L CB -0.590 41.656 42.059 0.312 0.000 1.501 132 L HN -0.113 nan 8.230 nan 0.000 0.488 133 V N 1.736 121.701 119.914 0.086 0.000 2.282 133 V HA -0.192 3.924 4.120 -0.006 0.000 0.249 133 V C -0.423 175.605 176.094 -0.109 0.000 1.057 133 V CA 2.648 64.949 62.300 0.001 0.000 1.032 133 V CB -1.861 29.960 31.823 -0.003 0.000 0.645 133 V HN 0.311 nan 8.190 nan 0.000 0.447 134 P HA -0.169 nan 4.420 nan 0.000 0.216 134 P C 1.258 178.198 177.300 -0.600 0.000 1.150 134 P CA 1.711 64.479 63.100 -0.553 0.000 0.837 134 P CB -0.135 31.050 31.700 -0.858 0.000 0.786 135 W N -0.425 120.853 121.300 -0.037 0.000 2.436 135 W HA -0.014 4.643 4.660 -0.006 0.000 0.284 135 W C 2.450 178.954 176.519 -0.025 0.000 1.225 135 W CA 0.207 57.528 57.345 -0.039 0.000 1.271 135 W CB -0.832 28.618 29.460 -0.017 0.000 1.114 135 W HN 0.010 nan 8.180 nan 0.000 0.559 136 Q N 0.098 119.985 119.800 0.145 0.000 2.167 136 Q HA -0.149 4.187 4.340 -0.006 0.000 0.202 136 Q C 2.146 178.164 176.000 0.030 0.000 0.970 136 Q CA 1.338 57.201 55.803 0.100 0.000 0.855 136 Q CB -0.333 28.457 28.738 0.086 0.000 0.911 136 Q HN 0.416 nan 8.270 nan 0.000 0.438 137 M N -0.428 119.148 119.600 -0.040 0.000 2.156 137 M HA -0.142 4.334 4.480 -0.006 0.000 0.264 137 M C 2.197 178.442 176.300 -0.091 0.000 1.067 137 M CA 1.027 56.279 55.300 -0.080 0.000 1.131 137 M CB -0.101 32.406 32.600 -0.156 0.000 1.368 137 M HN 0.041 nan 8.290 nan 0.000 0.416 138 V N 0.546 120.398 119.914 -0.104 0.000 2.295 138 V HA -0.260 3.856 4.120 -0.006 0.000 0.246 138 V C 2.663 178.768 176.094 0.018 0.000 1.049 138 V CA 2.070 64.338 62.300 -0.052 0.000 1.024 138 V CB -1.197 30.667 31.823 0.068 0.000 0.648 138 V HN 0.516 nan 8.190 nan 0.000 0.447 139 A N 0.075 122.932 122.820 0.062 0.000 1.883 139 A HA -0.185 4.131 4.320 -0.006 0.000 0.217 139 A C 2.429 180.033 177.584 0.033 0.000 1.186 139 A CA 2.301 54.372 52.037 0.056 0.000 0.624 139 A CB -0.902 18.143 19.000 0.076 0.000 0.822 139 A HN 0.602 nan 8.150 nan 0.000 0.444 140 A N -0.860 121.976 122.820 0.026 0.000 1.978 140 A HA 0.038 4.354 4.320 -0.006 0.000 0.220 140 A C 2.321 179.914 177.584 0.015 0.000 1.170 140 A CA 2.746 54.796 52.037 0.020 0.000 0.636 140 A CB -0.707 18.303 19.000 0.018 0.000 0.810 140 A HN 0.732 nan 8.150 nan 0.000 0.448 141 K N -0.951 119.452 120.400 0.006 0.000 2.262 141 K HA 0.060 4.376 4.320 -0.006 0.000 0.200 141 K C 1.897 178.501 176.600 0.006 0.000 1.049 141 K CA 1.729 58.020 56.287 0.008 0.000 0.979 141 K CB -1.058 31.443 32.500 0.002 0.000 0.773 141 K HN 0.788 nan 8.250 nan 0.000 0.474 142 T N -5.242 109.314 114.554 0.003 0.000 3.014 142 T HA 0.374 4.720 4.350 -0.006 0.000 0.250 142 T C 1.759 176.461 174.700 0.003 0.000 1.060 142 T CA 1.168 63.267 62.100 -0.001 0.000 1.040 142 T CB 0.525 69.388 68.868 -0.010 0.000 0.971 142 T HN 1.286 nan 8.240 nan 0.000 0.497 143 G N 1.524 110.330 108.800 0.010 0.000 2.176 143 G HA2 -0.044 3.913 3.960 -0.006 0.000 0.253 143 G HA3 -0.044 3.913 3.960 -0.006 0.000 0.253 143 G C 0.404 175.311 174.900 0.013 0.000 0.979 143 G CA -0.043 45.064 45.100 0.011 0.000 0.641 143 G HN 1.170 nan 8.290 nan 0.000 0.530 144 A N -0.484 122.345 122.820 0.016 0.000 2.448 144 A HA 0.677 4.993 4.320 -0.006 0.000 0.239 144 A C 0.811 178.406 177.584 0.019 0.000 1.080 144 A CA 0.713 52.760 52.037 0.017 0.000 0.779 144 A CB 0.590 19.608 19.000 0.030 0.000 1.026 144 A HN 1.946 nan 8.150 nan 0.000 0.499 145 V N -0.349 119.568 119.914 0.005 0.000 2.680 145 V HA 0.748 4.864 4.120 -0.006 0.000 0.309 145 V C -0.750 175.321 176.094 -0.038 0.000 1.052 145 V CA -1.083 61.218 62.300 0.002 0.000 0.908 145 V CB 1.257 33.082 31.823 0.003 0.000 1.001 145 V HN 0.640 nan 8.190 nan 0.000 0.431 146 L N 4.010 125.202 121.223 -0.052 0.000 2.325 146 L HA 0.646 4.982 4.340 -0.006 0.000 0.279 146 L C 0.306 177.000 176.870 -0.293 0.000 1.054 146 L CA 0.125 54.836 54.840 -0.217 0.000 0.804 146 L CB 1.265 43.173 42.059 -0.252 0.000 1.200 146 L HN 0.754 nan 8.230 nan 0.000 0.436 147 K N 2.557 122.691 120.400 -0.443 0.000 2.375 147 K HA 0.625 4.942 4.320 -0.006 0.000 0.249 147 K C -1.552 174.744 176.600 -0.507 0.000 0.942 147 K CA -0.521 55.594 56.287 -0.286 0.000 0.806 147 K CB 2.023 34.446 32.500 -0.129 0.000 1.227 147 K HN 0.199 nan 8.250 nan 0.000 0.430 148 F N 1.110 121.100 119.950 0.066 0.000 2.467 148 F HA 0.277 4.801 4.527 -0.006 0.000 0.336 148 F C 0.109 175.990 175.800 0.135 0.000 1.123 148 F CA -1.140 56.912 58.000 0.088 0.000 0.964 148 F CB 1.523 40.571 39.000 0.079 0.000 1.136 148 F HN 0.027 nan 8.300 nan 0.000 0.447 149 V N 4.163 124.214 119.914 0.227 0.000 2.508 149 V HA 0.104 4.221 4.120 -0.006 0.000 0.281 149 V C 0.271 176.473 176.094 0.180 0.000 1.041 149 V CA -0.602 61.791 62.300 0.155 0.000 1.016 149 V CB 0.751 32.438 31.823 -0.225 0.000 0.984 149 V HN 0.829 nan 8.190 nan 0.000 0.478 150 Q N 5.433 125.379 119.800 0.243 0.000 2.316 150 Q HA 0.576 4.912 4.340 -0.006 0.000 0.215 150 Q C -0.768 175.230 176.000 -0.003 0.000 1.020 150 Q CA -0.765 55.052 55.803 0.022 0.000 0.970 150 Q CB 1.002 29.599 28.738 -0.235 0.000 1.187 150 Q HN 0.584 nan 8.270 nan 0.000 0.546 151 L N 1.701 122.955 121.223 0.052 0.000 2.375 151 L HA 0.267 4.603 4.340 -0.006 0.000 0.271 151 L C 0.134 177.015 176.870 0.018 0.000 1.107 151 L CA -0.864 54.000 54.840 0.041 0.000 0.806 151 L CB 0.861 42.954 42.059 0.057 0.000 1.146 151 L HN 0.838 nan 8.230 nan 0.000 0.447 152 D N 1.014 121.419 120.400 0.010 0.000 2.511 152 D HA 0.182 4.819 4.640 -0.006 0.000 0.276 152 D C 0.981 177.285 176.300 0.007 0.000 1.220 152 D CA 0.070 54.075 54.000 0.008 0.000 1.077 152 D CB 0.364 41.174 40.800 0.017 0.000 1.126 152 D HN 0.534 nan 8.370 nan 0.000 0.583 153 E N -1.130 119.071 120.200 0.002 0.000 2.209 153 E HA -0.199 4.147 4.350 -0.006 0.000 0.196 153 E C 1.680 178.278 176.600 -0.003 0.000 0.993 153 E CA 1.463 57.862 56.400 -0.001 0.000 0.819 153 E CB -0.938 28.756 29.700 -0.009 0.000 0.745 153 E HN 0.600 nan 8.360 nan 0.000 0.477 154 Q N -0.748 119.047 119.800 -0.009 0.000 2.212 154 Q HA 0.198 4.534 4.340 -0.006 0.000 0.213 154 Q C -0.691 175.322 176.000 0.022 0.000 0.874 154 Q CA 0.110 55.917 55.803 0.007 0.000 0.965 154 Q CB 0.244 28.967 28.738 -0.024 0.000 1.074 154 Q HN 0.636 nan 8.270 nan 0.000 0.473 155 E N 0.103 120.303 120.200 -0.000 0.000 2.269 155 E HA -0.196 4.151 4.350 -0.006 0.000 0.223 155 E C -0.735 175.869 176.600 0.008 0.000 1.244 155 E CA 0.336 56.719 56.400 -0.028 0.000 0.713 155 E CB -1.247 28.431 29.700 -0.036 0.000 1.178 155 E HN 0.220 nan 8.360 nan 0.000 0.370 156 S N -0.703 115.016 115.700 0.031 0.000 2.806 156 S HA 0.559 5.025 4.470 -0.006 0.000 0.306 156 S C -0.464 174.208 174.600 0.119 0.000 1.167 156 S CA -0.953 57.292 58.200 0.075 0.000 0.847 156 S CB 0.829 64.070 63.200 0.068 0.000 1.216 156 S HN 0.304 nan 8.310 nan 0.000 0.532 157 F N 3.176 123.131 119.950 0.008 0.000 2.590 157 F HA 0.049 4.573 4.527 -0.005 0.000 0.389 157 F C 0.530 176.356 175.800 0.043 0.000 1.049 157 F CA 0.183 58.194 58.000 0.018 0.000 1.199 157 F CB 0.248 39.230 39.000 -0.030 0.000 1.058 157 F HN 0.399 nan 8.300 nan 0.000 0.556 158 D N 7.050 127.283 120.400 -0.279 0.000 2.422 158 D HA 0.003 4.639 4.640 -0.006 0.000 0.227 158 D C 0.995 177.248 176.300 -0.079 0.000 1.190 158 D CA -0.139 53.805 54.000 -0.092 0.000 0.905 158 D CB 0.683 41.460 40.800 -0.038 0.000 1.034 158 D HN 0.684 nan 8.370 nan 0.000 0.507 159 L N 4.554 125.892 121.223 0.193 0.000 2.083 159 L HA -0.134 4.203 4.340 -0.006 0.000 0.209 159 L C 1.873 178.904 176.870 0.268 0.000 1.083 159 L CA 1.727 56.785 54.840 0.362 0.000 0.752 159 L CB -0.118 42.132 42.059 0.319 0.000 0.899 159 L HN 0.297 nan 8.230 nan 0.000 0.433 160 E N -1.058 119.240 120.200 0.163 0.000 2.072 160 E HA -0.255 4.092 4.350 -0.006 0.000 0.191 160 E C 2.145 178.816 176.600 0.117 0.000 0.985 160 E CA 1.396 57.868 56.400 0.120 0.000 0.801 160 E CB -0.580 29.172 29.700 0.087 0.000 0.750 160 E HN 0.703 nan 8.360 nan 0.000 0.452 161 H N -0.513 118.569 119.070 0.020 0.000 2.353 161 H HA -0.152 4.400 4.556 -0.006 0.000 0.300 161 H C 2.109 177.446 175.328 0.015 0.000 1.090 161 H CA 1.330 57.375 56.048 -0.005 0.000 1.327 161 H CB -0.151 29.589 29.762 -0.036 0.000 1.383 161 H HN 0.117 nan 8.280 nan 0.000 0.508 162 F N 2.207 122.034 119.950 -0.205 0.000 2.126 162 F HA -0.183 4.340 4.527 -0.007 0.000 0.299 162 F C 2.301 178.030 175.800 -0.118 0.000 1.096 162 F CA 1.633 59.515 58.000 -0.197 0.000 1.255 162 F CB -0.312 38.695 39.000 0.010 0.000 0.997 162 F HN 0.005 nan 8.300 nan 0.000 0.479 163 K N -0.485 119.787 120.400 -0.213 0.000 2.103 163 K HA -0.169 4.147 4.320 -0.006 0.000 0.207 163 K C 2.072 178.507 176.600 -0.276 0.000 1.048 163 K CA 1.952 58.062 56.287 -0.295 0.000 0.930 163 K CB -0.629 31.825 32.500 -0.077 0.000 0.716 163 K HN 0.516 nan 8.250 nan 0.000 0.444 164 T N -0.656 113.773 114.554 -0.208 0.000 2.995 164 T HA -0.020 4.326 4.350 -0.006 0.000 0.269 164 T C 1.781 176.349 174.700 -0.220 0.000 1.091 164 T CA 0.662 62.664 62.100 -0.164 0.000 1.128 164 T CB -0.163 68.659 68.868 -0.075 0.000 0.891 164 T HN 0.085 nan 8.240 nan 0.000 0.492 165 L N -0.044 120.977 121.223 -0.336 0.000 2.341 165 L HA 0.334 4.671 4.340 -0.006 0.000 0.214 165 L C 1.008 177.717 176.870 -0.269 0.000 1.115 165 L CA 0.061 54.725 54.840 -0.293 0.000 0.820 165 L CB -0.406 41.463 42.059 -0.317 0.000 0.944 165 L HN 0.250 nan 8.230 nan 0.000 0.452 166 L N 0.618 121.622 121.223 -0.366 0.000 2.490 166 L HA 0.052 4.389 4.340 -0.006 0.000 0.274 166 L C 0.557 177.322 176.870 -0.176 0.000 1.201 166 L CA 0.215 54.875 54.840 -0.301 0.000 0.869 166 L CB 0.579 42.412 42.059 -0.377 0.000 1.123 166 L HN 0.259 nan 8.230 nan 0.000 0.484 167 S N 0.335 115.961 115.700 -0.122 0.000 2.790 167 S HA 0.473 4.940 4.470 -0.006 0.000 0.292 167 S C 0.524 175.092 174.600 -0.054 0.000 1.197 167 S CA -0.132 58.020 58.200 -0.080 0.000 0.851 167 S CB 1.378 64.537 63.200 -0.068 0.000 1.217 167 S HN 0.505 nan 8.310 nan 0.000 0.526 168 E N -0.392 119.786 120.200 -0.037 0.000 2.338 168 E HA 0.108 4.455 4.350 -0.006 0.000 0.197 168 E C 1.868 178.460 176.600 -0.014 0.000 1.007 168 E CA 1.599 57.986 56.400 -0.022 0.000 0.849 168 E CB -1.308 28.382 29.700 -0.017 0.000 0.774 168 E HN 0.994 nan 8.360 nan 0.000 0.506 169 K N 0.363 120.751 120.400 -0.021 0.000 2.400 169 K HA 0.153 4.470 4.320 -0.006 0.000 0.194 169 K C 1.486 178.080 176.600 -0.009 0.000 1.033 169 K CA 0.713 56.992 56.287 -0.013 0.000 1.021 169 K CB -0.658 31.831 32.500 -0.018 0.000 0.808 169 K HN 0.355 nan 8.250 nan 0.000 0.505 170 T N 1.843 116.385 114.554 -0.020 0.000 2.793 170 T HA 0.382 4.728 4.350 -0.006 0.000 0.289 170 T C 1.413 176.131 174.700 0.030 0.000 0.956 170 T CA 0.619 62.710 62.100 -0.014 0.000 1.177 170 T CB 1.228 70.070 68.868 -0.043 0.000 0.897 170 T HN 0.535 nan 8.240 nan 0.000 0.533 171 K N 2.301 122.738 120.400 0.061 0.000 2.435 171 K HA 0.528 4.844 4.320 -0.006 0.000 0.199 171 K C 0.165 176.894 176.600 0.214 0.000 1.153 171 K CA 0.003 56.379 56.287 0.149 0.000 0.974 171 K CB 0.427 33.023 32.500 0.159 0.000 0.997 171 K HN 0.523 nan 8.250 nan 0.000 0.547 172 L N 0.006 121.289 121.223 0.099 0.000 2.482 172 L HA 0.660 4.996 4.340 -0.006 0.000 0.263 172 L C -1.759 175.055 176.870 -0.092 0.000 0.957 172 L CA -0.986 53.859 54.840 0.008 0.000 0.836 172 L CB 2.681 44.726 42.059 -0.023 0.000 1.324 172 L HN -0.094 nan 8.230 nan 0.000 0.406 173 V N 3.185 123.036 119.914 -0.105 0.000 2.443 173 V HA 0.621 4.738 4.120 -0.006 0.000 0.293 173 V C -0.376 175.613 176.094 -0.176 0.000 1.021 173 V CA -0.378 61.870 62.300 -0.087 0.000 0.848 173 V CB 1.689 33.529 31.823 0.028 0.000 0.998 173 V HN 0.829 nan 8.190 nan 0.000 0.424 174 T N 5.151 119.558 114.554 -0.244 0.000 2.840 174 T HA 0.733 5.079 4.350 -0.006 0.000 0.287 174 T C -0.910 173.731 174.700 -0.099 0.000 0.991 174 T CA -0.332 61.629 62.100 -0.232 0.000 0.964 174 T CB 0.994 69.562 68.868 -0.500 0.000 0.954 174 T HN 0.851 nan 8.240 nan 0.000 0.438 175 V N 2.822 122.704 119.914 -0.054 0.000 3.049 175 V HA 0.830 4.946 4.120 -0.006 0.000 0.309 175 V C -0.130 175.970 176.094 0.011 0.000 1.148 175 V CA -1.078 61.216 62.300 -0.010 0.000 0.990 175 V CB 1.390 33.158 31.823 -0.092 0.000 1.039 175 V HN 0.631 nan 8.190 nan 0.000 0.430 176 V N 2.531 122.481 119.914 0.060 0.000 2.686 176 V HA 0.255 4.371 4.120 -0.006 0.000 0.295 176 V C 1.279 177.405 176.094 0.053 0.000 1.055 176 V CA 0.800 63.143 62.300 0.071 0.000 1.050 176 V CB 0.744 32.626 31.823 0.098 0.000 0.984 176 V HN 1.110 nan 8.190 nan 0.000 0.482 177 H N 4.925 123.953 119.070 -0.070 0.000 2.284 177 H HA 0.239 4.790 4.556 -0.007 0.000 0.304 177 H C 0.386 175.624 175.328 -0.148 0.000 1.069 177 H CA 0.999 56.972 56.048 -0.124 0.000 1.327 177 H CB 0.373 30.073 29.762 -0.103 0.000 1.387 177 H HN 0.529 nan 8.280 nan 0.000 0.498 178 I N 1.042 121.568 120.570 -0.074 0.000 2.466 178 I HA 0.059 4.225 4.170 -0.006 0.000 0.289 178 I C -0.315 175.770 176.117 -0.053 0.000 1.026 178 I CA -0.603 60.600 61.300 -0.161 0.000 1.078 178 I CB 2.066 39.888 38.000 -0.297 0.000 1.249 178 I HN 0.100 nan 8.210 nan 0.000 0.429 179 S N 4.632 120.319 115.700 -0.021 0.000 2.533 179 S HA 0.038 4.504 4.470 -0.006 0.000 0.282 179 S C 1.304 175.915 174.600 0.018 0.000 1.304 179 S CA -0.521 57.696 58.200 0.028 0.000 1.063 179 S CB 0.347 63.576 63.200 0.048 0.000 0.881 179 S HN 0.757 nan 8.310 nan 0.000 0.493 180 N N 3.820 122.552 118.700 0.052 0.000 2.521 180 N HA -0.027 4.709 4.740 -0.006 0.000 0.188 180 N C 0.781 176.303 175.510 0.020 0.000 1.146 180 N CA 0.494 53.566 53.050 0.035 0.000 0.893 180 N CB -0.103 38.441 38.487 0.094 0.000 0.975 180 N HN 0.517 nan 8.380 nan 0.000 0.451 181 T N 0.335 114.925 114.554 0.060 0.000 3.182 181 T HA 0.305 4.652 4.350 -0.006 0.000 0.244 181 T C 1.834 176.582 174.700 0.079 0.000 0.981 181 T CA -0.126 62.022 62.100 0.079 0.000 1.182 181 T CB 0.116 69.081 68.868 0.161 0.000 1.043 181 T HN -0.024 nan 8.240 nan 0.000 0.424 182 L N 0.969 122.232 121.223 0.066 0.000 2.217 182 L HA 0.207 4.543 4.340 -0.006 0.000 0.211 182 L C 2.115 179.042 176.870 0.095 0.000 1.107 182 L CA 0.944 55.836 54.840 0.087 0.000 0.783 182 L CB -0.620 41.467 42.059 0.046 0.000 0.919 182 L HN 0.625 nan 8.230 nan 0.000 0.442 183 G N -0.097 108.729 108.800 0.043 0.000 2.162 183 G HA2 -0.323 3.633 3.960 -0.006 0.000 0.260 183 G HA3 -0.323 3.633 3.960 -0.006 0.000 0.260 183 G C 0.482 175.349 174.900 -0.056 0.000 0.976 183 G CA 0.178 45.275 45.100 -0.005 0.000 0.655 183 G HN 0.492 nan 8.290 nan 0.000 0.533 184 C N -0.032 119.251 119.300 -0.029 0.000 2.644 184 C HA 0.708 5.165 4.460 -0.006 0.000 0.417 184 C C 0.992 175.932 174.990 -0.083 0.000 1.304 184 C CA -1.212 57.779 59.018 -0.045 0.000 2.035 184 C CB 0.936 28.682 27.740 0.011 0.000 2.673 184 C HN 0.580 nan 8.230 nan 0.000 0.602 185 V N 5.203 125.045 119.914 -0.121 0.000 2.368 185 V HA 0.234 4.350 4.120 -0.006 0.000 0.266 185 V C 0.141 176.168 176.094 -0.111 0.000 1.045 185 V CA 0.084 62.268 62.300 -0.194 0.000 0.899 185 V CB 0.118 31.776 31.823 -0.276 0.000 1.006 185 V HN 0.860 nan 8.190 nan 0.000 0.470 186 N N 7.052 125.694 118.700 -0.098 0.000 2.530 186 N HA 0.258 4.994 4.740 -0.006 0.000 0.273 186 N C -2.110 173.263 175.510 -0.227 0.000 1.173 186 N CA -1.666 51.262 53.050 -0.203 0.000 0.967 186 N CB 0.930 39.225 38.487 -0.319 0.000 1.109 186 N HN 0.401 nan 8.380 nan 0.000 0.453 187 P HA 0.063 nan 4.420 nan 0.000 0.235 187 P C 0.271 177.380 177.300 -0.318 0.000 1.765 187 P CA -0.047 62.905 63.100 -0.247 0.000 1.034 187 P CB -0.326 31.256 31.700 -0.197 0.000 1.984 188 A N 2.474 125.124 122.820 -0.284 0.000 1.884 188 A HA -0.255 4.061 4.320 -0.006 0.000 0.219 188 A C 2.302 179.735 177.584 -0.250 0.000 1.197 188 A CA 1.961 53.798 52.037 -0.334 0.000 0.637 188 A CB -1.130 17.590 19.000 -0.466 0.000 0.827 188 A HN 0.417 nan 8.150 nan 0.000 0.450 189 E N -0.628 119.472 120.200 -0.167 0.000 2.031 189 E HA -0.266 4.080 4.350 -0.006 0.000 0.193 189 E C 2.099 178.639 176.600 -0.099 0.000 0.994 189 E CA 1.484 57.817 56.400 -0.111 0.000 0.800 189 E CB -0.213 29.449 29.700 -0.064 0.000 0.752 189 E HN 0.758 nan 8.360 nan 0.000 0.447 190 E N 0.169 120.314 120.200 -0.093 0.000 2.106 190 E HA -0.173 4.174 4.350 -0.006 0.000 0.192 190 E C 2.187 178.754 176.600 -0.055 0.000 0.984 190 E CA 0.984 57.354 56.400 -0.051 0.000 0.806 190 E CB -0.076 29.610 29.700 -0.023 0.000 0.750 190 E HN 0.362 nan 8.360 nan 0.000 0.458 191 I N 0.854 121.318 120.570 -0.176 0.000 2.226 191 I HA -0.278 3.888 4.170 -0.006 0.000 0.245 191 I C 2.511 178.545 176.117 -0.138 0.000 1.100 191 I CA 1.074 62.234 61.300 -0.234 0.000 1.374 191 I CB -0.288 37.362 38.000 -0.583 0.000 1.057 191 I HN 0.193 nan 8.210 nan 0.000 0.413 192 A N -0.080 122.609 122.820 -0.218 0.000 1.930 192 A HA -0.274 4.043 4.320 -0.006 0.000 0.217 192 A C 2.305 179.704 177.584 -0.309 0.000 1.175 192 A CA 1.730 53.554 52.037 -0.354 0.000 0.627 192 A CB -0.664 18.167 19.000 -0.281 0.000 0.815 192 A HN 0.515 nan 8.150 nan 0.000 0.443 193 Q N -0.285 119.463 119.800 -0.087 0.000 2.020 193 Q HA -0.155 4.181 4.340 -0.006 0.000 0.202 193 Q C 1.992 178.011 176.000 0.031 0.000 0.982 193 Q CA 1.738 57.551 55.803 0.016 0.000 0.838 193 Q CB -0.253 28.499 28.738 0.023 0.000 0.899 193 Q HN 0.665 nan 8.270 nan 0.000 0.423 194 L N 0.204 121.459 121.223 0.054 0.000 2.056 194 L HA -0.147 4.190 4.340 -0.006 0.000 0.207 194 L C 2.628 179.527 176.870 0.049 0.000 1.078 194 L CA 0.985 55.873 54.840 0.081 0.000 0.749 194 L CB -0.622 41.552 42.059 0.192 0.000 0.901 194 L HN 0.303 nan 8.230 nan 0.000 0.433 195 A N -0.464 122.387 122.820 0.051 0.000 1.877 195 A HA -0.248 4.069 4.320 -0.006 0.000 0.216 195 A C 2.023 179.611 177.584 0.006 0.000 1.186 195 A CA 1.731 53.773 52.037 0.008 0.000 0.620 195 A CB -1.009 17.956 19.000 -0.059 0.000 0.822 195 A HN 0.492 nan 8.150 nan 0.000 0.443 196 H N -1.471 117.606 119.070 0.012 0.000 2.421 196 H HA -0.057 4.495 4.556 -0.007 0.000 0.298 196 H C 2.806 178.129 175.328 -0.007 0.000 1.087 196 H CA 1.387 57.428 56.048 -0.011 0.000 1.330 196 H CB 0.054 29.799 29.762 -0.027 0.000 1.388 196 H HN 0.678 nan 8.280 nan 0.000 0.526 197 Q N 0.967 120.835 119.800 0.112 0.000 2.167 197 Q HA 0.079 4.415 4.340 -0.006 0.000 0.202 197 Q C 2.312 178.331 176.000 0.032 0.000 0.970 197 Q CA 1.213 57.049 55.803 0.056 0.000 0.855 197 Q CB -0.634 28.124 28.738 0.033 0.000 0.911 197 Q HN 0.609 nan 8.270 nan 0.000 0.438 198 A N -1.030 121.804 122.820 0.023 0.000 2.208 198 A HA 0.464 4.781 4.320 -0.006 0.000 0.209 198 A C 2.019 179.618 177.584 0.025 0.000 1.161 198 A CA 1.215 53.252 52.037 0.000 0.000 0.782 198 A CB -0.333 18.645 19.000 -0.036 0.000 0.816 198 A HN 1.745 nan 8.150 nan 0.000 0.477 199 G N -2.264 106.570 108.800 0.056 0.000 2.132 199 G HA2 0.150 4.106 3.960 -0.006 0.000 0.234 199 G HA3 0.150 4.106 3.960 -0.006 0.000 0.234 199 G C 0.287 175.246 174.900 0.099 0.000 0.989 199 G CA 0.329 45.471 45.100 0.070 0.000 0.676 199 G HN 1.518 nan 8.290 nan 0.000 0.522 200 A N -0.545 122.339 122.820 0.106 0.000 2.281 200 A HA 0.857 5.173 4.320 -0.006 0.000 0.329 200 A C 0.300 177.962 177.584 0.130 0.000 1.122 200 A CA -0.532 51.573 52.037 0.114 0.000 0.850 200 A CB 1.100 20.138 19.000 0.065 0.000 1.207 200 A HN 0.139 nan 8.150 nan 0.000 0.495 201 K N -0.027 120.421 120.400 0.081 0.000 2.095 201 K HA 0.631 4.947 4.320 -0.006 0.000 0.252 201 K C -1.127 175.432 176.600 -0.069 0.000 0.977 201 K CA -0.428 55.831 56.287 -0.046 0.000 0.900 201 K CB 1.772 34.112 32.500 -0.266 0.000 1.060 201 K HN 0.385 nan 8.250 nan 0.000 0.449 202 V N 2.825 122.675 119.914 -0.107 0.000 2.531 202 V HA 0.425 4.542 4.120 -0.006 0.000 0.301 202 V C -0.522 175.614 176.094 0.070 0.000 1.034 202 V CA -1.000 61.252 62.300 -0.081 0.000 0.865 202 V CB 1.861 33.558 31.823 -0.210 0.000 0.995 202 V HN 0.606 nan 8.190 nan 0.000 0.424 203 L N 5.359 126.640 121.223 0.098 0.000 2.322 203 L HA 0.809 5.146 4.340 -0.006 0.000 0.281 203 L C -1.044 175.858 176.870 0.053 0.000 1.014 203 L CA -0.426 54.528 54.840 0.190 0.000 0.815 203 L CB 1.868 44.007 42.059 0.132 0.000 1.247 203 L HN 0.477 nan 8.230 nan 0.000 0.421 204 V N 3.568 123.522 119.914 0.067 0.000 2.448 204 V HA 0.274 4.390 4.120 -0.006 0.000 0.295 204 V C -0.683 175.439 176.094 0.046 0.000 1.025 204 V CA -0.609 61.691 62.300 -0.001 0.000 0.859 204 V CB 1.604 33.373 31.823 -0.091 0.000 0.988 204 V HN 0.696 nan 8.190 nan 0.000 0.431 205 D N 4.643 125.072 120.400 0.049 0.000 2.441 205 D HA 0.366 5.002 4.640 -0.006 0.000 0.221 205 D C 0.550 176.887 176.300 0.061 0.000 1.156 205 D CA -0.258 53.773 54.000 0.051 0.000 0.896 205 D CB 1.535 42.374 40.800 0.066 0.000 1.028 205 D HN 0.620 nan 8.370 nan 0.000 0.509 206 A N 3.321 126.176 122.820 0.058 0.000 2.577 206 A HA 0.141 4.457 4.320 -0.006 0.000 0.280 206 A C 2.016 179.624 177.584 0.041 0.000 1.331 206 A CA -0.423 51.679 52.037 0.108 0.000 0.935 206 A CB -0.639 18.463 19.000 0.170 0.000 1.082 206 A HN 0.723 nan 8.150 nan 0.000 0.525 207 C N -0.641 118.648 119.300 -0.018 0.000 2.411 207 C HA -0.108 4.348 4.460 -0.006 0.000 0.279 207 C C 2.451 177.431 174.990 -0.018 0.000 1.288 207 C CA 1.067 60.049 59.018 -0.060 0.000 1.764 207 C CB -0.596 27.078 27.740 -0.110 0.000 1.974 207 C HN 0.658 nan 8.230 nan 0.000 0.498 208 Q N 0.323 120.128 119.800 0.008 0.000 2.408 208 Q HA 0.030 4.366 4.340 -0.006 0.000 0.205 208 Q C 2.245 178.305 176.000 0.100 0.000 0.919 208 Q CA 1.170 57.001 55.803 0.047 0.000 0.932 208 Q CB -0.139 28.591 28.738 -0.015 0.000 1.058 208 Q HN 0.860 nan 8.270 nan 0.000 0.517 209 S N -0.575 115.148 115.700 0.039 0.000 2.460 209 S HA 0.166 4.632 4.470 -0.006 0.000 0.226 209 S C 2.121 176.836 174.600 0.192 0.000 1.057 209 S CA 0.463 58.680 58.200 0.027 0.000 0.948 209 S CB -0.111 62.959 63.200 -0.218 0.000 0.822 209 S HN 0.212 nan 8.310 nan 0.000 0.512 210 A N 3.221 126.159 122.820 0.196 0.000 1.958 210 A HA 0.005 4.321 4.320 -0.006 0.000 0.221 210 A C -0.070 177.723 177.584 0.349 0.000 1.178 210 A CA 1.882 54.096 52.037 0.295 0.000 0.642 210 A CB -1.839 17.343 19.000 0.305 0.000 0.816 210 A HN 0.588 nan 8.150 nan 0.000 0.453 211 P HA 0.003 nan 4.420 nan 0.000 0.230 211 P C 0.745 178.064 177.300 0.031 0.000 1.168 211 P CA 1.026 64.152 63.100 0.044 0.000 0.793 211 P CB 0.059 31.524 31.700 -0.392 0.000 0.851 212 H N -4.332 114.925 119.070 0.311 0.000 3.205 212 H HA 0.225 4.777 4.556 -0.007 0.000 0.252 212 H C -0.211 175.330 175.328 0.355 0.000 1.015 212 H CA -0.001 56.262 56.048 0.359 0.000 1.192 212 H CB 0.594 30.500 29.762 0.241 0.000 1.474 212 H HN 0.109 nan 8.280 nan 0.000 0.484 213 Y N 2.425 122.839 120.300 0.190 0.000 2.376 213 Y HA 0.368 4.914 4.550 -0.005 0.000 0.340 213 Y C -2.629 173.229 175.900 -0.071 0.000 0.965 213 Y CA -2.786 55.319 58.100 0.007 0.000 1.078 213 Y CB 1.739 40.147 38.460 -0.086 0.000 1.193 213 Y HN -0.169 nan 8.280 nan 0.000 0.452 214 P HA 0.091 nan 4.420 nan 0.000 0.263 214 P C -1.056 176.080 177.300 -0.272 0.000 1.195 214 P CA 0.634 63.528 63.100 -0.343 0.000 0.762 214 P CB 0.373 31.840 31.700 -0.390 0.000 0.799 215 L N 3.834 124.913 121.223 -0.241 0.000 2.307 215 L HA 0.458 4.794 4.340 -0.006 0.000 0.284 215 L C 0.204 176.972 176.870 -0.169 0.000 1.023 215 L CA -0.284 54.486 54.840 -0.116 0.000 0.810 215 L CB 1.603 43.621 42.059 -0.068 0.000 1.231 215 L HN 0.282 nan 8.230 nan 0.000 0.423 216 D N 2.171 122.499 120.400 -0.120 0.000 2.358 216 D HA 0.146 4.783 4.640 -0.006 0.000 0.253 216 D C 0.642 176.853 176.300 -0.148 0.000 1.288 216 D CA -0.396 53.518 54.000 -0.143 0.000 0.950 216 D CB 1.919 42.646 40.800 -0.122 0.000 1.197 216 D HN 0.291 nan 8.370 nan 0.000 0.550 217 V N 1.865 121.642 119.914 -0.228 0.000 2.626 217 V HA -0.180 3.937 4.120 -0.006 0.000 0.252 217 V C 1.763 177.758 176.094 -0.166 0.000 1.067 217 V CA 1.210 63.342 62.300 -0.280 0.000 1.081 217 V CB -0.591 30.802 31.823 -0.718 0.000 0.686 217 V HN 0.416 nan 8.190 nan 0.000 0.468 218 Q N -0.087 119.630 119.800 -0.137 0.000 2.172 218 Q HA -0.012 4.324 4.340 -0.006 0.000 0.200 218 Q C 2.183 178.149 176.000 -0.057 0.000 0.964 218 Q CA 1.575 57.335 55.803 -0.071 0.000 0.855 218 Q CB -0.195 28.506 28.738 -0.063 0.000 0.918 218 Q HN 0.630 nan 8.270 nan 0.000 0.444 219 L N 1.273 122.454 121.223 -0.071 0.000 2.044 219 L HA -0.081 4.255 4.340 -0.006 0.000 0.205 219 L C 2.070 178.909 176.870 -0.052 0.000 1.075 219 L CA 1.448 56.254 54.840 -0.057 0.000 0.747 219 L CB -0.361 41.661 42.059 -0.063 0.000 0.903 219 L HN 0.278 nan 8.230 nan 0.000 0.435 220 I N -3.620 116.908 120.570 -0.070 0.000 2.761 220 I HA 0.010 4.177 4.170 -0.006 0.000 0.261 220 I C 0.776 176.859 176.117 -0.056 0.000 1.198 220 I CA 1.070 62.319 61.300 -0.085 0.000 1.482 220 I CB -0.635 37.278 38.000 -0.145 0.000 1.100 220 I HN 0.304 nan 8.210 nan 0.000 0.445 221 D N 1.672 122.057 120.400 -0.026 0.000 2.837 221 D HA -0.188 4.449 4.640 -0.006 0.000 0.230 221 D C 0.315 176.665 176.300 0.083 0.000 1.152 221 D CA 0.838 54.860 54.000 0.036 0.000 0.736 221 D CB -1.423 39.419 40.800 0.070 0.000 1.084 221 D HN 0.769 nan 8.370 nan 0.000 0.429 222 C N -1.590 117.727 119.300 0.028 0.000 2.657 222 C HA 0.406 4.863 4.460 -0.006 0.000 0.404 222 C C 1.844 176.854 174.990 0.032 0.000 1.291 222 C CA -0.550 58.478 59.018 0.017 0.000 2.218 222 C CB 1.081 28.827 27.740 0.010 0.000 2.687 222 C HN 0.258 nan 8.230 nan 0.000 0.634 223 D N -0.019 120.297 120.400 -0.140 0.000 2.213 223 D HA 0.057 4.693 4.640 -0.006 0.000 0.205 223 D C 0.344 176.210 176.300 -0.723 0.000 0.961 223 D CA 1.337 55.006 54.000 -0.552 0.000 0.853 223 D CB 0.277 40.491 40.800 -0.976 0.000 0.967 223 D HN 0.721 nan 8.370 nan 0.000 0.496 224 W N 0.294 121.544 121.300 -0.084 0.000 3.107 224 W HA 0.573 5.230 4.660 -0.005 0.000 0.331 224 W C -0.789 175.779 176.519 0.082 0.000 1.204 224 W CA -0.725 56.573 57.345 -0.079 0.000 1.184 224 W CB 1.404 30.779 29.460 -0.141 0.000 1.421 224 W HN -0.314 nan 8.180 nan 0.000 0.544 225 L N 2.741 124.218 121.223 0.423 0.000 2.472 225 L HA 0.725 5.061 4.340 -0.006 0.000 0.260 225 L C -1.208 175.782 176.870 0.199 0.000 0.963 225 L CA -0.703 54.310 54.840 0.288 0.000 0.829 225 L CB 1.935 44.174 42.059 0.300 0.000 1.348 225 L HN 0.233 nan 8.230 nan 0.000 0.408 226 V N 1.450 121.397 119.914 0.055 0.000 2.914 226 V HA 1.079 5.196 4.120 -0.006 0.000 0.314 226 V C -0.583 175.367 176.094 -0.241 0.000 1.084 226 V CA 0.144 62.385 62.300 -0.099 0.000 0.963 226 V CB 1.421 33.206 31.823 -0.063 0.000 1.025 226 V HN 1.151 nan 8.190 nan 0.000 0.432 227 A N 2.128 124.633 122.820 -0.525 0.000 2.606 227 A HA 0.872 5.188 4.320 -0.006 0.000 0.293 227 A C -0.585 176.747 177.584 -0.421 0.000 1.082 227 A CA -0.518 51.223 52.037 -0.493 0.000 0.685 227 A CB 1.844 20.470 19.000 -0.622 0.000 1.284 227 A HN 1.084 nan 8.150 nan 0.000 0.408 228 S N -0.128 115.432 115.700 -0.234 0.000 2.449 228 S HA 0.503 4.969 4.470 -0.006 0.000 0.310 228 S C 1.313 175.851 174.600 -0.102 0.000 1.096 228 S CA 0.110 58.225 58.200 -0.142 0.000 1.095 228 S CB 1.576 64.667 63.200 -0.181 0.000 1.007 228 S HN 1.321 nan 8.310 nan 0.000 0.474 229 G N 1.708 110.535 108.800 0.044 0.000 2.432 229 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.219 229 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.219 229 G C 1.059 176.005 174.900 0.077 0.000 1.135 229 G CA 1.212 46.371 45.100 0.098 0.000 0.767 229 G HN 0.957 nan 8.290 nan 0.000 0.550 230 H N -0.256 118.862 119.070 0.080 0.000 2.518 230 H HA 0.190 4.743 4.556 -0.006 0.000 0.289 230 H C 2.034 177.419 175.328 0.096 0.000 1.051 230 H CA 1.326 57.425 56.048 0.085 0.000 1.280 230 H CB -0.042 29.764 29.762 0.073 0.000 1.380 230 H HN 0.333 nan 8.280 nan 0.000 0.566 231 K N 0.521 120.707 120.400 -0.357 0.000 2.393 231 K HA 0.128 4.445 4.320 -0.006 0.000 0.193 231 K C 0.579 177.129 176.600 -0.083 0.000 1.026 231 K CA 0.633 56.784 56.287 -0.227 0.000 1.064 231 K CB 0.354 32.657 32.500 -0.329 0.000 0.833 231 K HN 0.556 nan 8.250 nan 0.000 0.521 232 M N -1.684 117.942 119.600 0.044 0.000 3.036 232 M HA 0.313 4.789 4.480 -0.006 0.000 0.323 232 M C -0.478 175.985 176.300 0.272 0.000 1.248 232 M CA -0.571 54.847 55.300 0.197 0.000 0.819 232 M CB 0.201 32.899 32.600 0.164 0.000 1.361 232 M HN -0.042 nan 8.290 nan 0.000 0.510 233 C N 0.059 119.555 119.300 0.326 0.000 4.400 233 C HA -0.126 4.330 4.460 -0.006 0.000 0.275 233 C C 1.262 176.341 174.990 0.150 0.000 1.391 233 C CA 0.693 59.884 59.018 0.287 0.000 1.816 233 C CB -2.862 25.077 27.740 0.331 0.000 1.404 233 C HN 0.917 nan 8.230 nan 0.000 0.754 234 A N 0.980 123.880 122.820 0.134 0.000 2.299 234 A HA 0.867 5.184 4.320 -0.006 0.000 0.332 234 A C -1.997 175.654 177.584 0.113 0.000 1.131 234 A CA -1.304 50.788 52.037 0.092 0.000 0.844 234 A CB 0.858 19.906 19.000 0.080 0.000 1.251 234 A HN 0.245 nan 8.150 nan 0.000 0.486 235 P HA 0.196 nan 4.420 nan 0.000 0.272 235 P C 0.139 177.515 177.300 0.126 0.000 1.240 235 P CA 0.108 63.265 63.100 0.095 0.000 0.791 235 P CB 0.178 31.922 31.700 0.073 0.000 0.978 236 T N -3.693 110.926 114.554 0.108 0.000 2.766 236 T HA 0.420 4.766 4.350 -0.006 0.000 0.295 236 T C 1.255 176.006 174.700 0.085 0.000 1.024 236 T CA 0.383 62.538 62.100 0.092 0.000 1.018 236 T CB -0.170 68.692 68.868 -0.010 0.000 1.002 236 T HN 0.828 nan 8.240 nan 0.000 0.532 237 G N -0.305 108.546 108.800 0.086 0.000 2.176 237 G HA2 -0.131 3.825 3.960 -0.006 0.000 0.232 237 G HA3 -0.131 3.825 3.960 -0.006 0.000 0.232 237 G C -0.244 174.715 174.900 0.098 0.000 0.986 237 G CA 0.074 45.225 45.100 0.084 0.000 0.643 237 G HN 1.062 nan 8.290 nan 0.000 0.522 238 I N 0.628 121.269 120.570 0.117 0.000 2.607 238 I HA 0.786 4.952 4.170 -0.006 0.000 0.290 238 I C 0.143 176.360 176.117 0.167 0.000 1.129 238 I CA 0.108 61.482 61.300 0.122 0.000 1.042 238 I CB 1.709 39.747 38.000 0.063 0.000 1.242 238 I HN 0.698 nan 8.210 nan 0.000 0.421 239 G N 5.375 114.296 108.800 0.201 0.000 2.788 239 G HA2 0.780 4.736 3.960 -0.006 0.000 0.293 239 G HA3 0.780 4.736 3.960 -0.006 0.000 0.293 239 G C -1.744 173.349 174.900 0.322 0.000 1.392 239 G CA -0.561 44.643 45.100 0.173 0.000 0.810 239 G HN 0.769 nan 8.290 nan 0.000 0.508 240 F N -1.754 118.292 119.950 0.160 0.000 2.668 240 F HA 0.822 5.345 4.527 -0.007 0.000 0.309 240 F C -1.821 174.053 175.800 0.124 0.000 1.117 240 F CA -1.544 56.559 58.000 0.171 0.000 0.951 240 F CB 1.786 40.917 39.000 0.218 0.000 1.323 240 F HN 0.582 nan 8.300 nan 0.000 0.451 241 L N 3.197 124.621 121.223 0.335 0.000 2.346 241 L HA 0.618 4.954 4.340 -0.006 0.000 0.276 241 L C -1.702 175.377 176.870 0.348 0.000 1.006 241 L CA -0.829 54.142 54.840 0.218 0.000 0.817 241 L CB 1.605 43.695 42.059 0.052 0.000 1.272 241 L HN 0.764 nan 8.230 nan 0.000 0.421 242 Y N 4.051 124.510 120.300 0.265 0.000 2.377 242 Y HA 0.828 5.374 4.550 -0.006 0.000 0.339 242 Y C -0.257 175.746 175.900 0.171 0.000 1.011 242 Y CA -0.579 57.647 58.100 0.209 0.000 1.093 242 Y CB 1.838 40.431 38.460 0.222 0.000 1.201 242 Y HN 0.762 nan 8.280 nan 0.000 0.455 243 G N 5.348 113.600 108.800 -0.913 0.000 2.731 243 G HA2 0.309 4.265 3.960 -0.006 0.000 0.298 243 G HA3 0.309 4.265 3.960 -0.006 0.000 0.298 243 G C -1.714 172.652 174.900 -0.888 0.000 1.424 243 G CA -1.266 43.369 45.100 -0.776 0.000 1.029 243 G HN 0.631 nan 8.290 nan 0.000 0.518 244 K N 1.212 121.148 120.400 -0.774 0.000 2.511 244 K HA -0.036 4.281 4.320 -0.006 0.000 0.280 244 K C 1.229 177.679 176.600 -0.250 0.000 1.008 244 K CA 0.136 56.179 56.287 -0.408 0.000 1.050 244 K CB 1.507 33.810 32.500 -0.330 0.000 0.889 244 K HN 0.791 nan 8.250 nan 0.000 0.484 245 E N 3.209 123.330 120.200 -0.132 0.000 2.086 245 E HA -0.349 3.997 4.350 -0.006 0.000 0.200 245 E C 2.154 178.739 176.600 -0.025 0.000 1.012 245 E CA 2.232 58.600 56.400 -0.054 0.000 0.812 245 E CB 0.199 29.887 29.700 -0.019 0.000 0.743 245 E HN 0.730 nan 8.360 nan 0.000 0.453 246 E N 0.681 120.855 120.200 -0.044 0.000 2.118 246 E HA -0.190 4.157 4.350 -0.006 0.000 0.195 246 E C 1.851 178.455 176.600 0.006 0.000 0.992 246 E CA 1.591 57.981 56.400 -0.017 0.000 0.804 246 E CB -0.762 28.915 29.700 -0.038 0.000 0.741 246 E HN 0.453 nan 8.360 nan 0.000 0.458 247 I N -0.082 120.457 120.570 -0.053 0.000 2.233 247 I HA -0.147 4.019 4.170 -0.006 0.000 0.243 247 I C 2.743 178.950 176.117 0.151 0.000 1.093 247 I CA 0.983 62.282 61.300 -0.000 0.000 1.380 247 I CB -0.166 37.677 38.000 -0.262 0.000 1.067 247 I HN 0.217 nan 8.210 nan 0.000 0.413 248 L N 0.363 121.653 121.223 0.112 0.000 2.083 248 L HA -0.202 4.134 4.340 -0.006 0.000 0.209 248 L C 2.569 179.649 176.870 0.351 0.000 1.083 248 L CA 1.130 56.127 54.840 0.261 0.000 0.752 248 L CB -0.545 41.629 42.059 0.190 0.000 0.899 248 L HN 0.236 nan 8.230 nan 0.000 0.433 249 E N 0.738 121.057 120.200 0.199 0.000 2.110 249 E HA -0.194 4.152 4.350 -0.006 0.000 0.193 249 E C 2.087 178.786 176.600 0.165 0.000 0.988 249 E CA 1.559 58.053 56.400 0.156 0.000 0.804 249 E CB -0.040 29.713 29.700 0.090 0.000 0.745 249 E HN 0.371 nan 8.360 nan 0.000 0.458 250 A N 0.008 122.936 122.820 0.180 0.000 2.016 250 A HA 0.113 4.430 4.320 -0.006 0.000 0.217 250 A C 1.143 178.869 177.584 0.238 0.000 1.162 250 A CA 0.296 52.441 52.037 0.179 0.000 0.662 250 A CB -0.353 18.748 19.000 0.168 0.000 0.812 250 A HN 0.269 nan 8.150 nan 0.000 0.450 251 M N 1.806 121.615 119.600 0.347 0.000 2.239 251 M HA 0.167 4.643 4.480 -0.006 0.000 0.348 251 M C -2.147 174.388 176.300 0.391 0.000 1.239 251 M CA -1.473 54.081 55.300 0.422 0.000 1.114 251 M CB 0.568 33.494 32.600 0.544 0.000 1.641 251 M HN 0.106 nan 8.290 nan 0.000 0.453 252 P HA 0.249 nan 4.420 nan 0.000 0.276 252 P C -2.740 174.742 177.300 0.303 0.000 1.244 252 P CA -1.366 61.878 63.100 0.241 0.000 0.801 252 P CB -0.273 31.550 31.700 0.204 0.000 1.006 253 P HA -0.025 nan 4.420 nan 0.000 0.269 253 P C 0.014 177.570 177.300 0.426 0.000 1.217 253 P CA 0.106 63.283 63.100 0.129 0.000 0.783 253 P CB 0.479 32.238 31.700 0.099 0.000 0.898 254 F N 1.642 121.775 119.950 0.305 0.000 2.478 254 F HA 0.352 4.875 4.527 -0.006 0.000 0.260 254 F C 0.632 176.647 175.800 0.357 0.000 0.974 254 F CA -0.654 57.529 58.000 0.305 0.000 1.075 254 F CB -0.694 38.456 39.000 0.250 0.000 1.165 254 F HN 0.101 nan 8.300 nan 0.000 0.692 255 F N 1.058 120.942 119.950 -0.110 0.000 2.429 255 F HA 0.438 4.962 4.527 -0.006 0.000 0.348 255 F C 0.891 176.614 175.800 -0.129 0.000 1.109 255 F CA -0.153 57.684 58.000 -0.271 0.000 1.232 255 F CB 0.497 39.362 39.000 -0.226 0.000 1.157 255 F HN 0.144 nan 8.300 nan 0.000 0.564 256 G N 1.106 109.882 108.800 -0.040 0.000 2.420 256 G HA2 0.651 4.607 3.960 -0.006 0.000 0.331 256 G HA3 0.651 4.607 3.960 -0.006 0.000 0.331 256 G C -0.520 174.272 174.900 -0.179 0.000 1.168 256 G CA -0.245 44.753 45.100 -0.170 0.000 0.936 256 G HN 1.023 nan 8.290 nan 0.000 0.479 257 G N -0.880 107.799 108.800 -0.202 0.000 2.350 257 G HA2 0.533 4.489 3.960 -0.006 0.000 0.282 257 G HA3 0.533 4.489 3.960 -0.006 0.000 0.282 257 G C 0.188 175.026 174.900 -0.104 0.000 1.314 257 G CA 0.090 45.101 45.100 -0.148 0.000 0.915 257 G HN 1.420 nan 8.290 nan 0.000 0.499 258 G N -1.199 107.557 108.800 -0.073 0.000 2.559 258 G HA2 0.471 4.428 3.960 -0.006 0.000 0.235 258 G HA3 0.471 4.428 3.960 -0.006 0.000 0.235 258 G C 0.808 175.694 174.900 -0.022 0.000 1.266 258 G CA 1.474 46.542 45.100 -0.053 0.000 0.847 258 G HN 1.490 nan 8.290 nan 0.000 0.583 259 E N -0.742 119.445 120.200 -0.022 0.000 4.250 259 E HA -0.343 4.003 4.350 -0.006 0.000 0.325 259 E C 1.637 178.259 176.600 0.037 0.000 0.640 259 E CA 2.114 58.514 56.400 -0.000 0.000 1.343 259 E CB -1.433 28.279 29.700 0.022 0.000 1.759 259 E HN 0.795 nan 8.360 nan 0.000 0.401 260 M N -0.352 119.271 119.600 0.038 0.000 2.428 260 M HA 0.301 4.777 4.480 -0.006 0.000 0.239 260 M C 0.871 177.206 176.300 0.058 0.000 1.121 260 M CA 0.246 55.585 55.300 0.064 0.000 1.019 260 M CB -0.144 32.490 32.600 0.056 0.000 1.485 260 M HN 0.121 nan 8.290 nan 0.000 0.484 261 I N -1.964 118.628 120.570 0.036 0.000 2.918 261 I HA 0.910 5.076 4.170 -0.006 0.000 0.316 261 I C 0.865 177.015 176.117 0.056 0.000 1.001 261 I CA -0.344 61.001 61.300 0.075 0.000 1.142 261 I CB 1.007 39.032 38.000 0.042 0.000 1.356 261 I HN 0.012 nan 8.210 nan 0.000 0.524 262 A N 0.983 123.849 122.820 0.076 0.000 1.969 262 A HA 0.448 4.764 4.320 -0.006 0.000 0.205 262 A C 0.629 178.216 177.584 0.004 0.000 1.364 262 A CA 0.401 52.465 52.037 0.045 0.000 0.756 262 A CB -0.144 18.897 19.000 0.070 0.000 0.988 262 A HN 0.795 nan 8.150 nan 0.000 0.490 263 E N -0.784 119.425 120.200 0.015 0.000 2.356 263 E HA 0.562 4.908 4.350 -0.006 0.000 0.275 263 E C -1.999 174.518 176.600 -0.138 0.000 0.904 263 E CA -0.603 55.730 56.400 -0.112 0.000 0.757 263 E CB 2.729 32.394 29.700 -0.060 0.000 1.232 263 E HN 0.047 nan 8.360 nan 0.000 0.442 264 V N 2.986 122.671 119.914 -0.381 0.000 2.638 264 V HA 0.530 4.646 4.120 -0.006 0.000 0.306 264 V C -1.094 174.635 176.094 -0.608 0.000 1.052 264 V CA -0.679 61.446 62.300 -0.290 0.000 0.885 264 V CB 0.915 32.624 31.823 -0.191 0.000 0.999 264 V HN 0.522 nan 8.190 nan 0.000 0.424 265 F N 1.799 121.586 119.950 -0.271 0.000 2.639 265 F HA 0.585 5.108 4.527 -0.006 0.000 0.339 265 F C 0.863 176.556 175.800 -0.179 0.000 1.071 265 F CA -0.861 56.974 58.000 -0.274 0.000 0.994 265 F CB 1.174 40.049 39.000 -0.208 0.000 1.341 265 F HN 0.341 nan 8.300 nan 0.000 0.498 266 F N 0.621 120.702 119.950 0.219 0.000 2.234 266 F HA -0.163 4.361 4.527 -0.006 0.000 0.299 266 F C 2.123 178.024 175.800 0.167 0.000 1.087 266 F CA 1.201 59.288 58.000 0.145 0.000 1.340 266 F CB -0.052 39.015 39.000 0.112 0.000 1.031 266 F HN 0.504 nan 8.300 nan 0.000 0.500 267 D N -1.419 119.215 120.400 0.391 0.000 2.346 267 D HA -0.053 4.584 4.640 -0.006 0.000 0.206 267 D C 0.386 176.897 176.300 0.351 0.000 1.001 267 D CA 0.759 54.947 54.000 0.313 0.000 0.871 267 D CB -0.361 40.587 40.800 0.246 0.000 0.943 267 D HN 0.408 nan 8.370 nan 0.000 0.518 268 H N -1.697 117.501 119.070 0.213 0.000 2.950 268 H HA 0.444 4.996 4.556 -0.006 0.000 0.307 268 H C -1.654 173.875 175.328 0.335 0.000 1.403 268 H CA -1.181 54.975 56.048 0.180 0.000 1.145 268 H CB 0.076 29.837 29.762 -0.001 0.000 1.844 268 H HN -0.016 nan 8.280 nan 0.000 0.515 269 F N -0.036 119.948 119.950 0.057 0.000 2.613 269 F HA 0.694 5.217 4.527 -0.006 0.000 0.314 269 F C -0.908 174.953 175.800 0.101 0.000 1.075 269 F CA -0.624 57.378 58.000 0.004 0.000 0.945 269 F CB 2.009 41.015 39.000 0.010 0.000 1.310 269 F HN 0.758 nan 8.300 nan 0.000 0.467 270 T N -0.929 113.715 114.554 0.150 0.000 2.885 270 T HA 0.530 4.877 4.350 -0.006 0.000 0.285 270 T C -0.431 174.402 174.700 0.221 0.000 1.019 270 T CA -0.676 61.471 62.100 0.078 0.000 1.010 270 T CB 1.580 70.522 68.868 0.124 0.000 1.022 270 T HN 0.970 nan 8.240 nan 0.000 0.466 271 T N 1.235 115.883 114.554 0.157 0.000 2.909 271 T HA 0.587 4.934 4.350 -0.006 0.000 0.289 271 T C 0.947 175.710 174.700 0.105 0.000 1.005 271 T CA -0.066 62.143 62.100 0.181 0.000 1.084 271 T CB 0.102 69.047 68.868 0.128 0.000 0.975 271 T HN 0.973 nan 8.240 nan 0.000 0.509 272 G N 2.559 111.417 108.800 0.095 0.000 2.616 272 G HA2 0.418 4.375 3.960 -0.006 0.000 0.268 272 G HA3 0.418 4.375 3.960 -0.006 0.000 0.268 272 G C -0.204 174.748 174.900 0.087 0.000 1.213 272 G CA -0.526 44.631 45.100 0.095 0.000 0.926 272 G HN 0.709 nan 8.290 nan 0.000 0.523 273 E N -0.816 119.457 120.200 0.121 0.000 2.369 273 E HA 0.196 4.542 4.350 -0.006 0.000 0.255 273 E C 0.546 177.184 176.600 0.063 0.000 1.172 273 E CA -0.379 56.076 56.400 0.093 0.000 0.932 273 E CB 0.989 30.753 29.700 0.105 0.000 1.040 273 E HN 0.242 nan 8.360 nan 0.000 0.454 274 L N 2.827 124.059 121.223 0.016 0.000 2.461 274 L HA 0.044 4.381 4.340 -0.006 0.000 0.272 274 L C -1.129 175.619 176.870 -0.203 0.000 1.197 274 L CA -0.897 53.927 54.840 -0.027 0.000 0.836 274 L CB 0.187 42.266 42.059 0.034 0.000 1.105 274 L HN 0.352 nan 8.230 nan 0.000 0.477 275 P HA -0.015 nan 4.420 nan 0.000 0.257 275 P C 0.958 178.205 177.300 -0.090 0.000 1.241 275 P CA 0.551 63.558 63.100 -0.155 0.000 0.816 275 P CB 0.162 31.749 31.700 -0.188 0.000 1.150 276 H N 1.330 120.453 119.070 0.087 0.000 2.431 276 H HA -0.161 4.392 4.556 -0.006 0.000 0.297 276 H C 1.964 177.324 175.328 0.053 0.000 1.115 276 H CA 1.404 57.505 56.048 0.087 0.000 1.277 276 H CB -0.660 29.145 29.762 0.070 0.000 1.372 276 H HN 0.276 nan 8.280 nan 0.000 0.516 277 K N 0.700 121.135 120.400 0.059 0.000 2.127 277 K HA -0.174 4.143 4.320 -0.006 0.000 0.208 277 K C 0.994 177.437 176.600 -0.261 0.000 1.047 277 K CA 1.532 57.733 56.287 -0.143 0.000 0.927 277 K CB -0.161 32.145 32.500 -0.323 0.000 0.716 277 K HN 0.197 nan 8.250 nan 0.000 0.450 278 F N 0.682 120.703 119.950 0.118 0.000 2.641 278 F HA 0.220 4.744 4.527 -0.006 0.000 0.302 278 F C -0.282 175.580 175.800 0.104 0.000 1.098 278 F CA -0.291 57.778 58.000 0.115 0.000 1.318 278 F CB 0.721 39.775 39.000 0.091 0.000 1.035 278 F HN -0.111 nan 8.300 nan 0.000 0.551 279 E N 1.307 121.655 120.200 0.247 0.000 2.255 279 E HA 0.529 4.875 4.350 -0.006 0.000 0.245 279 E C -0.569 176.148 176.600 0.195 0.000 0.909 279 E CA -0.505 56.036 56.400 0.235 0.000 0.747 279 E CB 1.361 31.226 29.700 0.276 0.000 1.215 279 E HN 0.117 nan 8.360 nan 0.000 0.424 280 A N 2.836 125.776 122.820 0.200 0.000 2.301 280 A HA 0.809 5.125 4.320 -0.006 0.000 0.312 280 A C 0.658 178.318 177.584 0.127 0.000 1.182 280 A CA 0.333 52.462 52.037 0.153 0.000 0.826 280 A CB 0.663 19.770 19.000 0.179 0.000 1.134 280 A HN 0.719 nan 8.150 nan 0.000 0.501 281 G N 0.945 109.782 108.800 0.062 0.000 2.828 281 G HA2 -0.002 3.955 3.960 -0.006 0.000 0.463 281 G HA3 -0.002 3.955 3.960 -0.006 0.000 0.463 281 G C -0.036 174.888 174.900 0.040 0.000 1.394 281 G CA -0.383 44.739 45.100 0.037 0.000 0.862 281 G HN 1.365 nan 8.290 nan 0.000 0.540 282 T N 3.847 118.411 114.554 0.017 0.000 2.902 282 T HA 0.443 4.789 4.350 -0.006 0.000 0.301 282 T C -0.825 173.881 174.700 0.010 0.000 1.012 282 T CA 0.530 62.627 62.100 -0.005 0.000 1.151 282 T CB 0.855 69.719 68.868 -0.006 0.000 0.946 282 T HN 0.717 nan 8.240 nan 0.000 0.542 283 P HA 0.363 nan 4.420 nan 0.000 0.277 283 P C -0.900 176.393 177.300 -0.012 0.000 1.271 283 P CA -0.759 62.350 63.100 0.015 0.000 0.795 283 P CB 0.646 32.347 31.700 0.002 0.000 1.101 284 A N 1.169 124.012 122.820 0.038 0.000 3.037 284 A HA 0.198 4.515 4.320 -0.006 0.000 0.272 284 A C 1.637 179.196 177.584 -0.041 0.000 1.723 284 A CA -0.481 51.568 52.037 0.020 0.000 1.413 284 A CB -1.683 17.344 19.000 0.045 0.000 1.112 284 A HN 0.449 nan 8.150 nan 0.000 0.606 285 I N 0.957 121.450 120.570 -0.128 0.000 2.087 285 I HA -0.383 3.783 4.170 -0.006 0.000 0.240 285 I C 2.899 178.777 176.117 -0.398 0.000 1.054 285 I CA 1.902 63.050 61.300 -0.254 0.000 1.311 285 I CB -0.429 37.370 38.000 -0.335 0.000 1.024 285 I HN 0.552 nan 8.210 nan 0.000 0.402 286 A N 0.367 122.850 122.820 -0.562 0.000 1.902 286 A HA -0.220 4.097 4.320 -0.006 0.000 0.217 286 A C 2.119 179.524 177.584 -0.298 0.000 1.181 286 A CA 1.933 53.543 52.037 -0.712 0.000 0.623 286 A CB -0.557 18.051 19.000 -0.653 0.000 0.818 286 A HN 0.418 nan 8.150 nan 0.000 0.443 287 E N 0.224 120.345 120.200 -0.131 0.000 2.106 287 E HA 0.003 4.349 4.350 -0.006 0.000 0.192 287 E C 2.173 178.707 176.600 -0.109 0.000 0.984 287 E CA 1.283 57.647 56.400 -0.059 0.000 0.806 287 E CB -0.561 29.142 29.700 0.004 0.000 0.750 287 E HN 0.581 nan 8.360 nan 0.000 0.458 288 A N 0.651 123.373 122.820 -0.164 0.000 1.873 288 A HA -0.152 4.164 4.320 -0.006 0.000 0.215 288 A C 2.555 180.000 177.584 -0.233 0.000 1.186 288 A CA 1.408 53.273 52.037 -0.286 0.000 0.616 288 A CB -0.738 18.027 19.000 -0.393 0.000 0.823 288 A HN 0.192 nan 8.150 nan 0.000 0.442 289 I N -0.208 120.243 120.570 -0.198 0.000 2.264 289 I HA -0.223 3.943 4.170 -0.006 0.000 0.248 289 I C 3.042 179.086 176.117 -0.122 0.000 1.111 289 I CA 1.015 62.215 61.300 -0.167 0.000 1.382 289 I CB -1.854 36.017 38.000 -0.216 0.000 1.060 289 I HN 0.593 nan 8.210 nan 0.000 0.418 290 A N 0.071 122.822 122.820 -0.115 0.000 1.930 290 A HA -0.163 4.154 4.320 -0.006 0.000 0.217 290 A C 2.221 179.774 177.584 -0.052 0.000 1.175 290 A CA 1.674 53.674 52.037 -0.062 0.000 0.627 290 A CB -0.681 18.297 19.000 -0.035 0.000 0.815 290 A HN 0.520 nan 8.150 nan 0.000 0.443 291 L N 0.198 121.382 121.223 -0.066 0.000 2.083 291 L HA -0.013 4.323 4.340 -0.006 0.000 0.209 291 L C 2.297 179.120 176.870 -0.078 0.000 1.083 291 L CA 2.272 57.081 54.840 -0.050 0.000 0.752 291 L CB -0.992 41.039 42.059 -0.047 0.000 0.899 291 L HN 0.272 nan 8.230 nan 0.000 0.433 292 G N -1.036 107.706 108.800 -0.096 0.000 2.422 292 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.218 292 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.218 292 G C 1.585 176.449 174.900 -0.062 0.000 1.146 292 G CA 0.728 45.775 45.100 -0.089 0.000 0.769 292 G HN 0.634 nan 8.290 nan 0.000 0.547 293 A N 1.042 123.836 122.820 -0.044 0.000 1.930 293 A HA 0.349 4.665 4.320 -0.006 0.000 0.217 293 A C 2.787 180.380 177.584 0.016 0.000 1.175 293 A CA 2.030 54.059 52.037 -0.014 0.000 0.627 293 A CB -0.654 18.335 19.000 -0.018 0.000 0.815 293 A HN 0.693 nan 8.150 nan 0.000 0.443 294 A N -0.450 122.366 122.820 -0.006 0.000 1.877 294 A HA -0.007 4.309 4.320 -0.006 0.000 0.216 294 A C 2.218 179.804 177.584 0.003 0.000 1.186 294 A CA 1.764 53.818 52.037 0.028 0.000 0.620 294 A CB -1.014 17.997 19.000 0.019 0.000 0.822 294 A HN 0.376 nan 8.150 nan 0.000 0.443 295 V N 0.749 120.581 119.914 -0.137 0.000 2.332 295 V HA -0.274 3.843 4.120 -0.006 0.000 0.248 295 V C 2.206 178.238 176.094 -0.103 0.000 1.055 295 V CA 2.427 64.543 62.300 -0.306 0.000 1.038 295 V CB -0.873 30.735 31.823 -0.359 0.000 0.651 295 V HN 0.500 nan 8.190 nan 0.000 0.450 296 D N -1.304 119.078 120.400 -0.030 0.000 2.117 296 D HA -0.196 4.441 4.640 -0.006 0.000 0.197 296 D C 1.899 178.220 176.300 0.035 0.000 0.987 296 D CA 1.481 55.485 54.000 0.007 0.000 0.829 296 D CB -0.299 40.506 40.800 0.008 0.000 0.961 296 D HN 0.592 nan 8.370 nan 0.000 0.460 297 Y N 1.205 121.480 120.300 -0.042 0.000 2.145 297 Y HA -0.150 4.396 4.550 -0.006 0.000 0.286 297 Y C 2.190 178.069 175.900 -0.035 0.000 1.145 297 Y CA 1.388 59.470 58.100 -0.029 0.000 1.148 297 Y CB -0.302 38.155 38.460 -0.004 0.000 0.981 297 Y HN -0.088 nan 8.280 nan 0.000 0.507 298 L N -1.016 120.286 121.223 0.131 0.000 2.046 298 L HA -0.232 4.104 4.340 -0.006 0.000 0.208 298 L C 2.297 179.176 176.870 0.015 0.000 1.077 298 L CA 1.804 56.679 54.840 0.059 0.000 0.747 298 L CB -0.956 41.222 42.059 0.198 0.000 0.896 298 L HN 0.199 nan 8.230 nan 0.000 0.432 299 T N -1.209 113.385 114.554 0.066 0.000 2.821 299 T HA -0.220 4.126 4.350 -0.006 0.000 0.267 299 T C 1.648 176.323 174.700 -0.041 0.000 1.046 299 T CA 1.480 63.622 62.100 0.069 0.000 1.139 299 T CB -0.271 68.656 68.868 0.098 0.000 0.871 299 T HN 0.448 nan 8.240 nan 0.000 0.454 300 D N 1.059 121.393 120.400 -0.109 0.000 2.144 300 D HA -0.087 4.549 4.640 -0.006 0.000 0.199 300 D C 2.054 178.232 176.300 -0.202 0.000 0.984 300 D CA 0.884 54.790 54.000 -0.157 0.000 0.834 300 D CB -0.044 40.632 40.800 -0.206 0.000 0.955 300 D HN 0.345 nan 8.370 nan 0.000 0.465 301 L N -0.008 121.041 121.223 -0.290 0.000 2.109 301 L HA 0.094 4.430 4.340 -0.006 0.000 0.207 301 L C 1.254 178.016 176.870 -0.180 0.000 1.086 301 L CA 0.754 55.415 54.840 -0.298 0.000 0.760 301 L CB -0.543 41.234 42.059 -0.470 0.000 0.910 301 L HN 0.231 nan 8.230 nan 0.000 0.437 302 G N -0.601 108.126 108.800 -0.122 0.000 3.338 302 G HA2 -0.179 3.777 3.960 -0.006 0.000 0.686 302 G HA3 -0.179 3.777 3.960 -0.006 0.000 0.686 302 G C 0.143 175.022 174.900 -0.034 0.000 1.053 302 G CA -0.504 44.559 45.100 -0.061 0.000 0.852 302 G HN -0.141 nan 8.290 nan 0.000 0.545 303 M N 1.855 121.457 119.600 0.002 0.000 2.213 303 M HA -0.010 4.466 4.480 -0.006 0.000 0.263 303 M C 2.734 179.059 176.300 0.042 0.000 1.062 303 M CA 2.501 57.822 55.300 0.035 0.000 1.105 303 M CB -1.749 30.840 32.600 -0.019 0.000 1.385 303 M HN 1.159 nan 8.290 nan 0.000 0.417 304 E N 0.861 121.060 120.200 -0.003 0.000 2.106 304 E HA -0.179 4.167 4.350 -0.006 0.000 0.192 304 E C 1.668 178.320 176.600 0.086 0.000 0.984 304 E CA 1.799 58.216 56.400 0.027 0.000 0.806 304 E CB -1.373 28.317 29.700 -0.018 0.000 0.750 304 E HN 0.772 nan 8.360 nan 0.000 0.458 305 N N -0.310 118.413 118.700 0.039 0.000 2.142 305 N HA 0.002 4.738 4.740 -0.006 0.000 0.186 305 N C 2.023 177.585 175.510 0.087 0.000 1.023 305 N CA 1.212 54.283 53.050 0.035 0.000 0.852 305 N CB -0.154 38.315 38.487 -0.029 0.000 0.998 305 N HN 0.373 nan 8.380 nan 0.000 0.424 306 I N 0.701 121.319 120.570 0.081 0.000 2.179 306 I HA -0.324 3.843 4.170 -0.006 0.000 0.242 306 I C 2.532 178.818 176.117 0.281 0.000 1.088 306 I CA 1.174 62.574 61.300 0.166 0.000 1.357 306 I CB -0.444 37.637 38.000 0.135 0.000 1.051 306 I HN 0.384 nan 8.210 nan 0.000 0.409 307 H N 1.468 120.638 119.070 0.167 0.000 2.353 307 H HA -0.172 4.380 4.556 -0.006 0.000 0.300 307 H C 1.903 177.313 175.328 0.137 0.000 1.090 307 H CA 1.799 57.946 56.048 0.165 0.000 1.327 307 H CB 0.069 29.890 29.762 0.098 0.000 1.383 307 H HN 0.315 nan 8.280 nan 0.000 0.508 308 N N 0.360 119.078 118.700 0.031 0.000 2.120 308 N HA -0.180 4.556 4.740 -0.006 0.000 0.188 308 N C 1.906 177.433 175.510 0.029 0.000 1.024 308 N CA 1.127 54.165 53.050 -0.021 0.000 0.852 308 N CB -0.844 37.680 38.487 0.061 0.000 1.003 308 N HN 0.448 nan 8.380 nan 0.000 0.424 309 Y N 2.148 122.442 120.300 -0.009 0.000 2.200 309 Y HA -0.078 4.468 4.550 -0.007 0.000 0.290 309 Y C 2.016 177.931 175.900 0.026 0.000 1.137 309 Y CA 1.417 59.528 58.100 0.018 0.000 1.163 309 Y CB -0.220 38.271 38.460 0.051 0.000 0.988 309 Y HN 0.116 nan 8.280 nan 0.000 0.518 310 E N -0.781 119.380 120.200 -0.065 0.000 2.110 310 E HA -0.169 4.177 4.350 -0.006 0.000 0.193 310 E C 2.287 178.790 176.600 -0.162 0.000 0.988 310 E CA 1.453 57.775 56.400 -0.131 0.000 0.804 310 E CB -0.267 29.464 29.700 0.051 0.000 0.745 310 E HN 0.340 nan 8.360 nan 0.000 0.458 311 V N 1.645 121.449 119.914 -0.184 0.000 2.332 311 V HA -0.282 3.834 4.120 -0.006 0.000 0.248 311 V C 2.382 178.503 176.094 0.044 0.000 1.055 311 V CA 2.072 64.307 62.300 -0.108 0.000 1.038 311 V CB -0.459 31.270 31.823 -0.156 0.000 0.651 311 V HN 0.299 nan 8.190 nan 0.000 0.450 312 E N -0.056 120.120 120.200 -0.041 0.000 2.077 312 E HA -0.208 4.138 4.350 -0.006 0.000 0.193 312 E C 2.232 178.820 176.600 -0.021 0.000 0.989 312 E CA 1.340 57.727 56.400 -0.021 0.000 0.800 312 E CB -0.109 29.552 29.700 -0.066 0.000 0.746 312 E HN 0.568 nan 8.360 nan 0.000 0.452 313 L N 0.292 121.407 121.223 -0.179 0.000 2.093 313 L HA -0.138 4.198 4.340 -0.006 0.000 0.208 313 L C 2.600 179.502 176.870 0.054 0.000 1.085 313 L CA 1.359 56.132 54.840 -0.113 0.000 0.755 313 L CB -0.505 41.394 42.059 -0.266 0.000 0.904 313 L HN 0.213 nan 8.230 nan 0.000 0.435 314 T N -1.903 112.658 114.554 0.013 0.000 2.746 314 T HA -0.212 4.134 4.350 -0.006 0.000 0.267 314 T C 1.746 176.483 174.700 0.063 0.000 1.039 314 T CA 1.500 63.618 62.100 0.030 0.000 1.142 314 T CB -0.299 68.492 68.868 -0.129 0.000 0.866 314 T HN 0.388 nan 8.240 nan 0.000 0.444 315 H N -0.798 118.298 119.070 0.044 0.000 2.353 315 H HA -0.012 4.540 4.556 -0.006 0.000 0.300 315 H C 1.952 177.365 175.328 0.141 0.000 1.090 315 H CA 1.656 57.741 56.048 0.062 0.000 1.327 315 H CB -0.276 29.499 29.762 0.021 0.000 1.383 315 H HN 0.329 nan 8.280 nan 0.000 0.508 316 Y N 0.413 120.797 120.300 0.139 0.000 2.145 316 Y HA -0.219 4.328 4.550 -0.006 0.000 0.286 316 Y C 2.324 178.272 175.900 0.079 0.000 1.145 316 Y CA 1.170 59.321 58.100 0.084 0.000 1.148 316 Y CB -0.465 38.023 38.460 0.046 0.000 0.981 316 Y HN 0.200 nan 8.280 nan 0.000 0.507 317 L N -0.842 120.499 121.223 0.196 0.000 1.994 317 L HA -0.208 4.129 4.340 -0.006 0.000 0.208 317 L C 1.886 178.754 176.870 -0.002 0.000 1.071 317 L CA 2.062 56.960 54.840 0.096 0.000 0.745 317 L CB -1.159 40.994 42.059 0.158 0.000 0.892 317 L HN 0.313 nan 8.230 nan 0.000 0.431 318 W N -0.100 121.139 121.300 -0.103 0.000 2.374 318 W HA -0.146 4.511 4.660 -0.004 0.000 0.288 318 W C 2.974 179.405 176.519 -0.147 0.000 1.218 318 W CA 2.471 59.735 57.345 -0.134 0.000 1.245 318 W CB -1.100 28.270 29.460 -0.150 0.000 1.126 318 W HN 0.370 nan 8.180 nan 0.000 0.545 319 Q N 0.183 120.022 119.800 0.064 0.000 2.079 319 Q HA -0.016 4.320 4.340 -0.006 0.000 0.200 319 Q C 2.262 178.172 176.000 -0.150 0.000 0.974 319 Q CA 1.935 57.717 55.803 -0.034 0.000 0.840 319 Q CB -1.666 27.047 28.738 -0.041 0.000 0.898 319 Q HN 0.403 nan 8.270 nan 0.000 0.430 320 G N 0.404 109.058 108.800 -0.243 0.000 2.402 320 G HA2 -0.093 3.863 3.960 -0.006 0.000 0.216 320 G HA3 -0.093 3.863 3.960 -0.006 0.000 0.216 320 G C 1.700 176.431 174.900 -0.283 0.000 1.162 320 G CA 0.992 45.916 45.100 -0.293 0.000 0.777 320 G HN 0.497 nan 8.290 nan 0.000 0.539 321 L N 0.818 121.847 121.223 -0.323 0.000 2.093 321 L HA 0.047 4.383 4.340 -0.006 0.000 0.208 321 L C 3.092 179.759 176.870 -0.338 0.000 1.085 321 L CA 0.821 55.405 54.840 -0.426 0.000 0.755 321 L CB -0.538 41.162 42.059 -0.599 0.000 0.904 321 L HN 0.321 nan 8.230 nan 0.000 0.435 322 G N -0.823 107.831 108.800 -0.243 0.000 2.498 322 G HA2 -0.220 3.737 3.960 -0.006 0.000 0.219 322 G HA3 -0.220 3.737 3.960 -0.006 0.000 0.219 322 G C 1.415 176.230 174.900 -0.140 0.000 1.119 322 G CA 0.206 45.209 45.100 -0.161 0.000 0.766 322 G HN 0.443 nan 8.290 nan 0.000 0.552 323 Q N -0.582 119.124 119.800 -0.157 0.000 2.403 323 Q HA 0.269 4.605 4.340 -0.006 0.000 0.203 323 Q C 0.254 176.172 176.000 -0.137 0.000 0.932 323 Q CA -0.081 55.644 55.803 -0.130 0.000 0.945 323 Q CB 0.511 29.173 28.738 -0.127 0.000 1.045 323 Q HN 0.426 nan 8.270 nan 0.000 0.511 324 I N 3.489 123.954 120.570 -0.175 0.000 2.291 324 I HA 0.076 4.242 4.170 -0.006 0.000 0.290 324 I C -1.384 174.653 176.117 -0.133 0.000 1.050 324 I CA -1.890 59.310 61.300 -0.166 0.000 1.245 324 I CB 1.138 39.001 38.000 -0.228 0.000 1.405 324 I HN -0.056 nan 8.210 nan 0.000 0.478 325 P HA -0.219 nan 4.420 nan 0.000 0.217 325 P C 0.885 178.148 177.300 -0.062 0.000 1.148 325 P CA 1.441 64.499 63.100 -0.070 0.000 0.828 325 P CB 0.319 31.989 31.700 -0.050 0.000 0.783 326 Q N -0.690 119.075 119.800 -0.059 0.000 2.435 326 Q HA 0.123 4.459 4.340 -0.006 0.000 0.207 326 Q C 0.998 176.970 176.000 -0.047 0.000 0.956 326 Q CA 0.387 56.167 55.803 -0.037 0.000 0.917 326 Q CB -0.508 28.221 28.738 -0.014 0.000 0.997 326 Q HN 0.353 nan 8.270 nan 0.000 0.497 327 L N 0.939 122.106 121.223 -0.092 0.000 2.350 327 L HA 0.381 4.718 4.340 -0.006 0.000 0.275 327 L C 0.334 177.114 176.870 -0.150 0.000 1.099 327 L CA -0.751 54.019 54.840 -0.115 0.000 0.808 327 L CB 0.824 42.743 42.059 -0.233 0.000 1.149 327 L HN -0.019 nan 8.230 nan 0.000 0.442 328 R N 3.748 124.142 120.500 -0.177 0.000 2.360 328 R HA 0.508 4.845 4.340 -0.006 0.000 0.318 328 R C -1.224 174.757 176.300 -0.532 0.000 0.950 328 R CA -0.631 55.287 56.100 -0.303 0.000 0.837 328 R CB 1.008 31.138 30.300 -0.282 0.000 1.165 328 R HN 0.569 nan 8.270 nan 0.000 0.458 329 L N 5.176 126.121 121.223 -0.464 0.000 2.307 329 L HA 0.412 4.748 4.340 -0.006 0.000 0.282 329 L C -0.575 176.068 176.870 -0.378 0.000 1.051 329 L CA -0.760 53.777 54.840 -0.504 0.000 0.804 329 L CB 0.840 42.544 42.059 -0.592 0.000 1.197 329 L HN 0.425 nan 8.230 nan 0.000 0.431 330 Y N 1.315 121.633 120.300 0.030 0.000 2.387 330 Y HA 0.727 5.273 4.550 -0.006 0.000 0.330 330 Y C 0.845 176.873 175.900 0.213 0.000 1.133 330 Y CA -0.466 57.672 58.100 0.062 0.000 1.152 330 Y CB 1.692 40.138 38.460 -0.023 0.000 1.215 330 Y HN 0.745 nan 8.280 nan 0.000 0.466 331 G N 2.337 111.313 108.800 0.293 0.000 2.712 331 G HA2 -0.104 3.852 3.960 -0.006 0.000 0.683 331 G HA3 -0.104 3.852 3.960 -0.006 0.000 0.683 331 G C -3.153 171.845 174.900 0.163 0.000 1.320 331 G CA -1.405 43.819 45.100 0.207 0.000 0.847 331 G HN 0.524 nan 8.290 nan 0.000 0.553 332 P HA 0.164 nan 4.420 nan 0.000 0.276 332 P C -0.208 176.854 177.300 -0.396 0.000 1.230 332 P CA -0.406 62.659 63.100 -0.059 0.000 0.776 332 P CB 0.796 32.477 31.700 -0.033 0.000 0.888 333 N N 3.741 122.241 118.700 -0.333 0.000 2.518 333 N HA 0.044 4.780 4.740 -0.006 0.000 0.266 333 N C -1.507 173.562 175.510 -0.735 0.000 1.196 333 N CA -1.510 51.133 53.050 -0.678 0.000 0.947 333 N CB 0.535 38.778 38.487 -0.407 0.000 1.098 333 N HN 0.174 nan 8.380 nan 0.000 0.450 334 P HA -0.139 nan 4.420 nan 0.000 0.217 334 P C 1.095 178.139 177.300 -0.427 0.000 1.148 334 P CA 2.043 64.684 63.100 -0.765 0.000 0.828 334 P CB 0.122 31.146 31.700 -1.128 0.000 0.783 335 K N -0.376 119.798 120.400 -0.376 0.000 2.218 335 K HA -0.223 4.093 4.320 -0.006 0.000 0.205 335 K C 1.796 178.306 176.600 -0.150 0.000 1.046 335 K CA 1.675 57.845 56.287 -0.195 0.000 0.933 335 K CB -2.009 30.329 32.500 -0.271 0.000 0.728 335 K HN 0.406 nan 8.250 nan 0.000 0.454 336 H N -0.995 118.030 119.070 -0.075 0.000 2.551 336 H HA 0.343 4.895 4.556 -0.007 0.000 0.266 336 H C 1.253 176.557 175.328 -0.041 0.000 0.977 336 H CA 0.591 56.608 56.048 -0.052 0.000 1.163 336 H CB 0.116 29.838 29.762 -0.066 0.000 1.381 336 H HN 0.686 nan 8.280 nan 0.000 0.581 337 G N 0.120 108.939 108.800 0.031 0.000 2.346 337 G HA2 -0.142 3.814 3.960 -0.006 0.000 0.294 337 G HA3 -0.142 3.814 3.960 -0.006 0.000 0.294 337 G C -1.644 173.248 174.900 -0.014 0.000 1.294 337 G CA -0.957 44.163 45.100 0.033 0.000 0.962 337 G HN 0.047 nan 8.290 nan 0.000 0.508 338 D N 1.041 121.466 120.400 0.042 0.000 2.525 338 D HA 0.475 5.111 4.640 -0.006 0.000 0.235 338 D C 1.038 177.308 176.300 -0.050 0.000 1.137 338 D CA 0.955 54.992 54.000 0.063 0.000 0.868 338 D CB 0.499 41.415 40.800 0.193 0.000 1.180 338 D HN 0.781 nan 8.370 nan 0.000 0.465 339 R N -0.132 120.309 120.500 -0.098 0.000 2.733 339 R HA 0.772 5.108 4.340 -0.006 0.000 0.272 339 R C -1.236 174.973 176.300 -0.152 0.000 1.029 339 R CA -1.170 54.828 56.100 -0.171 0.000 0.888 339 R CB 0.685 30.815 30.300 -0.283 0.000 1.251 339 R HN 0.260 nan 8.270 nan 0.000 0.464 340 A N 0.623 123.348 122.820 -0.158 0.000 2.425 340 A HA 0.525 4.841 4.320 -0.006 0.000 0.242 340 A C 0.481 177.983 177.584 -0.137 0.000 1.077 340 A CA -0.006 51.931 52.037 -0.166 0.000 0.781 340 A CB 0.110 19.011 19.000 -0.166 0.000 1.020 340 A HN 0.885 nan 8.150 nan 0.000 0.494 341 A N 1.690 124.400 122.820 -0.183 0.000 3.063 341 A HA 0.492 4.808 4.320 -0.006 0.000 0.263 341 A C -0.055 177.484 177.584 -0.075 0.000 1.736 341 A CA 0.128 52.097 52.037 -0.114 0.000 1.408 341 A CB -1.501 17.426 19.000 -0.122 0.000 1.108 341 A HN 1.691 nan 8.150 nan 0.000 0.621 342 L N -3.526 117.714 121.223 0.028 0.000 2.720 342 L HA 0.998 5.335 4.340 -0.006 0.000 0.261 342 L C -0.686 176.323 176.870 0.232 0.000 1.046 342 L CA -0.748 54.122 54.840 0.050 0.000 0.886 342 L CB 1.552 43.588 42.059 -0.039 0.000 1.493 342 L HN 0.455 nan 8.230 nan 0.000 0.407 343 A N 0.542 123.436 122.820 0.123 0.000 2.429 343 A HA 0.829 5.146 4.320 -0.006 0.000 0.289 343 A C -0.918 176.754 177.584 0.147 0.000 1.043 343 A CA -0.331 51.748 52.037 0.070 0.000 0.722 343 A CB 1.382 20.189 19.000 -0.322 0.000 1.243 343 A HN 0.675 nan 8.150 nan 0.000 0.415 344 S N 1.441 117.247 115.700 0.176 0.000 2.525 344 S HA 0.906 5.373 4.470 -0.006 0.000 0.290 344 S C -0.617 174.170 174.600 0.312 0.000 1.152 344 S CA -0.253 58.075 58.200 0.213 0.000 1.072 344 S CB 0.569 63.906 63.200 0.227 0.000 1.027 344 S HN 1.170 nan 8.310 nan 0.000 0.500 345 F N 0.055 120.059 119.950 0.089 0.000 2.877 345 F HA 0.679 5.202 4.527 -0.006 0.000 0.319 345 F C -1.301 174.518 175.800 0.032 0.000 1.174 345 F CA -1.092 56.827 58.000 -0.136 0.000 0.903 345 F CB 1.061 39.906 39.000 -0.259 0.000 1.357 345 F HN 0.330 nan 8.300 nan 0.000 0.472 346 N N 0.099 118.838 118.700 0.066 0.000 2.277 346 N HA 0.574 5.311 4.740 -0.006 0.000 0.286 346 N C -1.940 173.636 175.510 0.110 0.000 1.140 346 N CA -0.470 52.608 53.050 0.045 0.000 0.799 346 N CB 3.082 41.634 38.487 0.107 0.000 1.596 346 N HN 0.566 nan 8.380 nan 0.000 0.473 347 V N 1.280 121.246 119.914 0.087 0.000 2.407 347 V HA 0.487 4.603 4.120 -0.006 0.000 0.278 347 V C 0.683 176.791 176.094 0.023 0.000 1.037 347 V CA -1.085 61.257 62.300 0.070 0.000 0.900 347 V CB 0.976 32.848 31.823 0.082 0.000 0.983 347 V HN 0.804 nan 8.190 nan 0.000 0.459 348 A N 4.053 126.883 122.820 0.016 0.000 2.566 348 A HA 0.444 4.761 4.320 -0.006 0.000 0.245 348 A C 1.614 179.206 177.584 0.012 0.000 1.056 348 A CA 0.760 52.805 52.037 0.013 0.000 0.757 348 A CB -0.649 18.357 19.000 0.009 0.000 0.979 348 A HN 2.260 nan 8.150 nan 0.000 0.508 349 G N 0.335 109.142 108.800 0.010 0.000 2.168 349 G HA2 -0.124 3.833 3.960 -0.006 0.000 0.263 349 G HA3 -0.124 3.833 3.960 -0.006 0.000 0.263 349 G C -0.079 174.808 174.900 -0.021 0.000 0.977 349 G CA 0.778 45.882 45.100 0.007 0.000 0.659 349 G HN 1.712 nan 8.290 nan 0.000 0.533 350 L N 0.722 121.920 121.223 -0.042 0.000 2.381 350 L HA 0.616 4.952 4.340 -0.006 0.000 0.274 350 L C 0.179 176.994 176.870 -0.091 0.000 0.988 350 L CA -1.551 53.216 54.840 -0.122 0.000 0.824 350 L CB 1.402 43.374 42.059 -0.145 0.000 1.263 350 L HN 0.281 nan 8.230 nan 0.000 0.410 351 H N 3.516 122.479 119.070 -0.179 0.000 2.732 351 H HA 0.218 4.771 4.556 -0.006 0.000 0.351 351 H C 0.833 176.084 175.328 -0.129 0.000 1.090 351 H CA 0.631 56.604 56.048 -0.126 0.000 1.431 351 H CB 1.882 31.574 29.762 -0.117 0.000 1.447 351 H HN 0.905 nan 8.280 nan 0.000 0.582 352 A N 3.605 126.142 122.820 -0.472 0.000 1.978 352 A HA -0.233 4.083 4.320 -0.006 0.000 0.220 352 A C 2.508 180.047 177.584 -0.074 0.000 1.170 352 A CA 1.985 53.858 52.037 -0.272 0.000 0.636 352 A CB -0.792 18.003 19.000 -0.340 0.000 0.810 352 A HN 0.828 nan 8.150 nan 0.000 0.448 353 S N 0.248 116.037 115.700 0.148 0.000 2.370 353 S HA -0.222 4.244 4.470 -0.006 0.000 0.226 353 S C 1.462 176.108 174.600 0.076 0.000 1.033 353 S CA 1.522 59.809 58.200 0.146 0.000 1.011 353 S CB -0.564 62.753 63.200 0.195 0.000 0.852 353 S HN 0.556 nan 8.310 nan 0.000 0.457 354 D N 1.310 121.745 120.400 0.058 0.000 2.144 354 D HA -0.006 4.630 4.640 -0.006 0.000 0.200 354 D C 2.170 178.512 176.300 0.070 0.000 0.978 354 D CA 1.020 55.030 54.000 0.016 0.000 0.833 354 D CB -0.384 40.275 40.800 -0.235 0.000 0.961 354 D HN 0.362 nan 8.370 nan 0.000 0.470 355 V N 1.685 121.618 119.914 0.032 0.000 2.261 355 V HA -0.232 3.884 4.120 -0.006 0.000 0.246 355 V C 2.622 178.779 176.094 0.105 0.000 1.047 355 V CA 1.858 64.215 62.300 0.095 0.000 1.015 355 V CB -0.847 31.021 31.823 0.076 0.000 0.642 355 V HN 0.162 nan 8.190 nan 0.000 0.446 356 A N -0.300 122.555 122.820 0.058 0.000 1.908 356 A HA -0.240 4.076 4.320 -0.006 0.000 0.218 356 A C 2.395 180.009 177.584 0.049 0.000 1.181 356 A CA 2.607 54.674 52.037 0.051 0.000 0.627 356 A CB -1.031 17.977 19.000 0.012 0.000 0.818 356 A HN 0.509 nan 8.150 nan 0.000 0.445 357 T N -0.655 113.928 114.554 0.047 0.000 2.746 357 T HA -0.151 4.195 4.350 -0.006 0.000 0.267 357 T C 1.932 176.646 174.700 0.023 0.000 1.039 357 T CA 1.885 64.007 62.100 0.036 0.000 1.142 357 T CB -0.247 68.645 68.868 0.040 0.000 0.866 357 T HN 0.402 nan 8.240 nan 0.000 0.444 358 M N 1.929 121.552 119.600 0.038 0.000 2.099 358 M HA -0.023 4.453 4.480 -0.006 0.000 0.262 358 M C 2.296 178.590 176.300 -0.011 0.000 1.067 358 M CA 1.156 56.445 55.300 -0.018 0.000 1.124 358 M CB -0.617 31.984 32.600 0.002 0.000 1.353 358 M HN 0.212 nan 8.290 nan 0.000 0.410 359 V N -1.890 118.054 119.914 0.050 0.000 2.759 359 V HA -0.162 3.954 4.120 -0.006 0.000 0.256 359 V C 1.795 177.904 176.094 0.025 0.000 1.080 359 V CA 2.252 64.590 62.300 0.063 0.000 1.101 359 V CB -1.604 30.332 31.823 0.188 0.000 0.698 359 V HN 0.522 nan 8.190 nan 0.000 0.477 360 D N -0.164 120.249 120.400 0.022 0.000 2.264 360 D HA -0.171 4.466 4.640 -0.006 0.000 0.208 360 D C 2.158 178.455 176.300 -0.004 0.000 0.966 360 D CA 0.902 54.912 54.000 0.016 0.000 0.864 360 D CB -0.128 40.686 40.800 0.023 0.000 0.933 360 D HN 0.424 nan 8.370 nan 0.000 0.499 361 Q N -0.067 119.714 119.800 -0.032 0.000 2.291 361 Q HA -0.066 4.270 4.340 -0.006 0.000 0.205 361 Q C 0.655 176.576 176.000 -0.133 0.000 0.970 361 Q CA 0.823 56.599 55.803 -0.045 0.000 0.876 361 Q CB 0.099 28.797 28.738 -0.067 0.000 0.935 361 Q HN 0.428 nan 8.270 nan 0.000 0.455 362 D N -1.072 119.196 120.400 -0.220 0.000 2.368 362 D HA 0.166 4.802 4.640 -0.006 0.000 0.218 362 D C 0.820 176.946 176.300 -0.290 0.000 1.112 362 D CA 0.526 54.206 54.000 -0.532 0.000 0.834 362 D CB 0.600 41.208 40.800 -0.321 0.000 0.953 362 D HN 0.332 nan 8.370 nan 0.000 0.505 363 G N 0.834 109.593 108.800 -0.069 0.000 2.179 363 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.260 363 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.260 363 G C 0.305 175.236 174.900 0.053 0.000 0.977 363 G CA -0.239 44.890 45.100 0.048 0.000 0.641 363 G HN 0.276 nan 8.290 nan 0.000 0.533 364 I N 1.380 121.970 120.570 0.033 0.000 2.371 364 I HA 0.566 4.732 4.170 -0.006 0.000 0.290 364 I C 0.808 176.935 176.117 0.017 0.000 1.028 364 I CA -0.522 60.806 61.300 0.045 0.000 1.345 364 I CB 0.821 38.884 38.000 0.106 0.000 1.407 364 I HN 0.355 nan 8.210 nan 0.000 0.501 365 A N 8.726 131.533 122.820 -0.021 0.000 2.280 365 A HA 0.729 5.045 4.320 -0.006 0.000 0.320 365 A C -0.055 177.416 177.584 -0.188 0.000 1.366 365 A CA -0.471 51.531 52.037 -0.059 0.000 0.938 365 A CB 0.235 19.242 19.000 0.012 0.000 1.157 365 A HN 0.740 nan 8.150 nan 0.000 0.536 366 I N -0.876 119.611 120.570 -0.138 0.000 3.445 366 I HA 0.812 4.978 4.170 -0.006 0.000 0.303 366 I C -0.335 175.721 176.117 -0.100 0.000 1.129 366 I CA -1.440 59.754 61.300 -0.177 0.000 0.989 366 I CB 1.929 39.833 38.000 -0.161 0.000 1.314 366 I HN 0.515 nan 8.210 nan 0.000 0.488 367 R N 1.081 121.530 120.500 -0.085 0.000 2.750 367 R HA 0.659 4.995 4.340 -0.006 0.000 0.281 367 R C -1.049 175.281 176.300 0.049 0.000 0.972 367 R CA -0.373 55.721 56.100 -0.011 0.000 0.912 367 R CB 2.130 32.438 30.300 0.014 0.000 1.187 367 R HN 1.017 nan 8.270 nan 0.000 0.464 368 S N 1.203 116.917 115.700 0.023 0.000 2.726 368 S HA 0.959 5.425 4.470 -0.006 0.000 0.308 368 S C 0.150 174.651 174.600 -0.164 0.000 1.115 368 S CA -0.053 58.123 58.200 -0.040 0.000 0.965 368 S CB 2.086 65.247 63.200 -0.065 0.000 1.145 368 S HN 1.082 nan 8.310 nan 0.000 0.532 369 G N 0.559 109.157 108.800 -0.336 0.000 2.409 369 G HA2 -0.031 3.925 3.960 -0.006 0.000 0.421 369 G HA3 -0.031 3.925 3.960 -0.006 0.000 0.421 369 G C 0.077 174.413 174.900 -0.939 0.000 1.259 369 G CA -0.118 44.658 45.100 -0.540 0.000 1.011 369 G HN 1.542 nan 8.290 nan 0.000 0.497 370 H N -0.771 117.800 119.070 -0.831 0.000 2.551 370 H HA 0.195 4.747 4.556 -0.006 0.000 0.271 370 H C 0.873 175.713 175.328 -0.814 0.000 0.984 370 H CA 0.562 55.908 56.048 -1.169 0.000 1.164 370 H CB -0.073 29.268 29.762 -0.702 0.000 1.437 370 H HN 0.796 nan 8.280 nan 0.000 0.550 371 H N -0.174 118.840 119.070 -0.092 0.000 2.741 371 H HA -0.169 4.383 4.556 -0.006 0.000 0.305 371 H C 0.620 175.893 175.328 -0.092 0.000 1.169 371 H CA 0.762 56.794 56.048 -0.028 0.000 1.144 371 H CB -2.594 27.181 29.762 0.022 0.000 1.397 371 H HN 0.679 nan 8.280 nan 0.000 0.409 372 C N -0.876 118.408 119.300 -0.025 0.000 4.397 372 C HA -0.170 4.286 4.460 -0.006 0.000 0.291 372 C C 1.433 175.701 174.990 -1.202 0.000 1.408 372 C CA 1.587 60.107 59.018 -0.829 0.000 1.971 372 C CB -2.589 24.555 27.740 -0.993 0.000 1.258 372 C HN 0.996 nan 8.230 nan 0.000 0.795 373 T N -3.842 110.394 114.554 -0.529 0.000 3.630 373 T HA 0.336 4.682 4.350 -0.006 0.000 0.238 373 T C 0.499 175.207 174.700 0.013 0.000 1.195 373 T CA 0.074 62.079 62.100 -0.158 0.000 1.433 373 T CB 0.644 69.571 68.868 0.098 0.000 0.940 373 T HN 0.602 nan 8.240 nan 0.000 0.641 374 Q N 1.132 120.872 119.800 -0.100 0.000 2.084 374 Q HA -0.011 4.325 4.340 -0.006 0.000 0.202 374 Q C -0.876 175.138 176.000 0.024 0.000 0.978 374 Q CA 1.603 57.329 55.803 -0.130 0.000 0.844 374 Q CB -0.689 27.875 28.738 -0.290 0.000 0.898 374 Q HN 0.448 nan 8.270 nan 0.000 0.426 375 P HA -0.179 nan 4.420 nan 0.000 0.215 375 P C 1.209 178.508 177.300 -0.001 0.000 1.153 375 P CA 0.921 64.004 63.100 -0.027 0.000 0.853 375 P CB -0.082 31.582 31.700 -0.059 0.000 0.788 376 L N -1.038 120.223 121.223 0.064 0.000 1.994 376 L HA -0.197 4.139 4.340 -0.006 0.000 0.208 376 L C 2.157 179.073 176.870 0.076 0.000 1.071 376 L CA 2.145 57.035 54.840 0.083 0.000 0.745 376 L CB -1.475 40.623 42.059 0.065 0.000 0.892 376 L HN 0.001 nan 8.230 nan 0.000 0.431 377 H N -0.744 118.331 119.070 0.009 0.000 2.321 377 H HA -0.126 4.426 4.556 -0.006 0.000 0.300 377 H C 2.412 177.738 175.328 -0.003 0.000 1.087 377 H CA 2.134 58.174 56.048 -0.015 0.000 1.319 377 H CB -0.148 29.592 29.762 -0.038 0.000 1.379 377 H HN 0.279 nan 8.280 nan 0.000 0.501 378 R N 0.294 120.852 120.500 0.096 0.000 2.081 378 R HA -0.133 4.203 4.340 -0.006 0.000 0.235 378 R C 2.043 178.307 176.300 -0.060 0.000 1.131 378 R CA 1.143 57.251 56.100 0.013 0.000 0.960 378 R CB -0.361 29.927 30.300 -0.020 0.000 0.856 378 R HN 0.262 nan 8.270 nan 0.000 0.436 379 L N 0.163 121.319 121.223 -0.111 0.000 2.081 379 L HA -0.122 4.214 4.340 -0.006 0.000 0.212 379 L C 0.853 177.417 176.870 -0.512 0.000 1.080 379 L CA 1.815 56.464 54.840 -0.318 0.000 0.754 379 L CB -0.219 41.615 42.059 -0.374 0.000 0.893 379 L HN 0.142 nan 8.230 nan 0.000 0.433 380 F N -0.533 119.364 119.950 -0.088 0.000 2.750 380 F HA 0.233 4.757 4.527 -0.006 0.000 0.297 380 F C 0.769 176.534 175.800 -0.058 0.000 1.138 380 F CA -0.368 57.583 58.000 -0.082 0.000 1.346 380 F CB -0.401 38.524 39.000 -0.126 0.000 0.965 380 F HN 0.022 nan 8.300 nan 0.000 0.514 381 D N 1.722 122.146 120.400 0.041 0.000 2.686 381 D HA -0.226 4.411 4.640 -0.006 0.000 0.235 381 D C -0.056 176.283 176.300 0.064 0.000 1.160 381 D CA 0.683 54.708 54.000 0.041 0.000 0.645 381 D CB -0.636 40.183 40.800 0.031 0.000 1.039 381 D HN 0.322 nan 8.370 nan 0.000 0.423 382 A N 0.374 123.234 122.820 0.067 0.000 2.260 382 A HA 0.546 4.862 4.320 -0.006 0.000 0.314 382 A C 0.649 178.287 177.584 0.090 0.000 1.257 382 A CA 0.024 52.097 52.037 0.060 0.000 0.871 382 A CB 1.407 20.377 19.000 -0.049 0.000 1.166 382 A HN 0.280 nan 8.150 nan 0.000 0.522 383 S N 3.133 118.858 115.700 0.043 0.000 4.183 383 S HA 0.457 4.923 4.470 -0.006 0.000 0.195 383 S C 0.957 175.504 174.600 -0.089 0.000 1.421 383 S CA 0.785 59.001 58.200 0.025 0.000 0.920 383 S CB -1.611 61.633 63.200 0.074 0.000 1.525 383 S HN 2.443 nan 8.310 nan 0.000 0.447 384 G N 1.754 110.523 108.800 -0.052 0.000 2.750 384 G HA2 -0.080 3.876 3.960 -0.006 0.000 0.228 384 G HA3 -0.080 3.876 3.960 -0.006 0.000 0.228 384 G C -0.354 174.509 174.900 -0.062 0.000 1.367 384 G CA -0.367 44.589 45.100 -0.241 0.000 0.871 384 G HN 1.881 nan 8.290 nan 0.000 0.560 385 S N -1.584 114.058 115.700 -0.098 0.000 2.588 385 S HA 0.922 5.388 4.470 -0.006 0.000 0.269 385 S C -0.256 174.317 174.600 -0.046 0.000 1.157 385 S CA 0.429 58.646 58.200 0.028 0.000 0.824 385 S CB 1.430 64.800 63.200 0.284 0.000 1.126 385 S HN 2.570 nan 8.310 nan 0.000 0.464 386 A N 1.117 123.725 122.820 -0.352 0.000 2.310 386 A HA 0.844 5.160 4.320 -0.006 0.000 0.299 386 A C 0.056 177.363 177.584 -0.462 0.000 1.147 386 A CA -0.696 51.026 52.037 -0.526 0.000 0.818 386 A CB 0.673 19.046 19.000 -1.046 0.000 1.096 386 A HN 0.849 nan 8.150 nan 0.000 0.495 387 R N 1.627 122.001 120.500 -0.210 0.000 2.514 387 R HA 0.580 4.917 4.340 -0.006 0.000 0.296 387 R C -1.201 175.017 176.300 -0.137 0.000 1.012 387 R CA -0.326 55.676 56.100 -0.164 0.000 0.897 387 R CB 1.697 31.747 30.300 -0.416 0.000 1.184 387 R HN 0.894 nan 8.270 nan 0.000 0.440 388 A N 2.757 125.531 122.820 -0.075 0.000 2.271 388 A HA 0.524 4.840 4.320 -0.006 0.000 0.317 388 A C -0.787 176.690 177.584 -0.179 0.000 1.245 388 A CA -0.583 51.304 52.037 -0.251 0.000 0.857 388 A CB 1.068 19.790 19.000 -0.464 0.000 1.175 388 A HN 0.720 nan 8.150 nan 0.000 0.512 389 S N 2.662 118.237 115.700 -0.209 0.000 2.502 389 S HA 0.788 5.255 4.470 -0.006 0.000 0.304 389 S C -0.537 173.978 174.600 -0.141 0.000 1.097 389 S CA -0.647 57.458 58.200 -0.158 0.000 1.045 389 S CB 0.940 64.044 63.200 -0.159 0.000 1.019 389 S HN 0.541 nan 8.310 nan 0.000 0.481 390 L N 2.522 123.686 121.223 -0.098 0.000 2.365 390 L HA 0.699 5.036 4.340 -0.006 0.000 0.267 390 L C -0.615 176.272 176.870 0.030 0.000 1.033 390 L CA -0.966 53.847 54.840 -0.044 0.000 0.802 390 L CB 0.816 42.854 42.059 -0.034 0.000 1.267 390 L HN 0.685 nan 8.230 nan 0.000 0.457 391 Y N -0.504 119.661 120.300 -0.225 0.000 2.677 391 Y HA 0.239 4.785 4.550 -0.007 0.000 0.334 391 Y C 0.470 176.092 175.900 -0.462 0.000 1.154 391 Y CA -2.205 55.655 58.100 -0.401 0.000 1.070 391 Y CB 1.477 39.379 38.460 -0.930 0.000 1.294 391 Y HN 0.508 nan 8.280 nan 0.000 0.475 392 F N -0.015 119.775 119.950 -0.267 0.000 2.583 392 F HA -0.077 4.447 4.527 -0.005 0.000 0.297 392 F C 0.832 176.599 175.800 -0.054 0.000 1.131 392 F CA 0.787 58.753 58.000 -0.057 0.000 1.467 392 F CB -1.187 37.762 39.000 -0.086 0.000 1.097 392 F HN 0.331 nan 8.300 nan 0.000 0.586 393 Y N -0.467 119.652 120.300 -0.301 0.000 2.457 393 Y HA 0.405 4.952 4.550 -0.006 0.000 0.263 393 Y C -0.071 175.822 175.900 -0.012 0.000 1.164 393 Y CA -2.087 55.901 58.100 -0.186 0.000 1.274 393 Y CB -1.882 36.215 38.460 -0.604 0.000 1.097 393 Y HN 0.016 nan 8.280 nan 0.000 0.523 394 N N 0.860 119.656 118.700 0.160 0.000 2.493 394 N HA 0.434 5.171 4.740 -0.006 0.000 0.275 394 N C -0.089 175.557 175.510 0.226 0.000 1.186 394 N CA 0.126 53.291 53.050 0.192 0.000 0.978 394 N CB 0.875 39.425 38.487 0.105 0.000 1.184 394 N HN 0.338 nan 8.380 nan 0.000 0.487 395 T N -2.881 111.776 114.554 0.171 0.000 2.901 395 T HA 0.341 4.687 4.350 -0.006 0.000 0.293 395 T C 0.535 175.283 174.700 0.080 0.000 1.084 395 T CA -0.877 61.317 62.100 0.157 0.000 1.008 395 T CB 1.762 70.713 68.868 0.138 0.000 1.170 395 T HN 0.279 nan 8.240 nan 0.000 0.509 396 K N 0.068 120.460 120.400 -0.013 0.000 2.147 396 K HA -0.089 4.228 4.320 -0.006 0.000 0.205 396 K C 1.830 178.458 176.600 0.047 0.000 1.049 396 K CA 1.411 57.609 56.287 -0.149 0.000 0.936 396 K CB -0.094 32.047 32.500 -0.598 0.000 0.722 396 K HN 0.581 nan 8.250 nan 0.000 0.446 397 E N 1.030 121.262 120.200 0.053 0.000 2.110 397 E HA -0.159 4.187 4.350 -0.006 0.000 0.193 397 E C 1.638 178.316 176.600 0.129 0.000 0.988 397 E CA 1.181 57.638 56.400 0.095 0.000 0.804 397 E CB 0.003 29.749 29.700 0.076 0.000 0.745 397 E HN 0.319 nan 8.360 nan 0.000 0.458 398 E N 0.006 120.284 120.200 0.131 0.000 2.106 398 E HA -0.102 4.244 4.350 -0.006 0.000 0.192 398 E C 2.057 178.769 176.600 0.187 0.000 0.984 398 E CA 0.640 57.126 56.400 0.143 0.000 0.806 398 E CB -0.102 29.675 29.700 0.128 0.000 0.750 398 E HN 0.274 nan 8.360 nan 0.000 0.458 399 I N 1.601 122.300 120.570 0.216 0.000 2.286 399 I HA -0.258 3.908 4.170 -0.006 0.000 0.248 399 I C 1.774 178.049 176.117 0.263 0.000 1.115 399 I CA 0.956 62.429 61.300 0.289 0.000 1.392 399 I CB -0.174 38.039 38.000 0.356 0.000 1.065 399 I HN 0.031 nan 8.210 nan 0.000 0.418 400 D N 0.788 121.333 120.400 0.242 0.000 2.117 400 D HA -0.119 4.517 4.640 -0.006 0.000 0.198 400 D C 2.366 178.723 176.300 0.096 0.000 0.982 400 D CA 1.159 55.250 54.000 0.151 0.000 0.828 400 D CB -0.202 40.702 40.800 0.174 0.000 0.967 400 D HN 0.290 nan 8.370 nan 0.000 0.464 401 L N -0.041 121.259 121.223 0.128 0.000 2.046 401 L HA -0.165 4.171 4.340 -0.006 0.000 0.208 401 L C 2.377 179.318 176.870 0.119 0.000 1.077 401 L CA 0.743 55.647 54.840 0.107 0.000 0.747 401 L CB -0.401 41.729 42.059 0.119 0.000 0.896 401 L HN 0.001 nan 8.230 nan 0.000 0.432 402 F N 0.901 120.857 119.950 0.011 0.000 2.102 402 F HA -0.199 4.324 4.527 -0.006 0.000 0.298 402 F C 2.159 177.938 175.800 -0.034 0.000 1.105 402 F CA 1.465 59.460 58.000 -0.008 0.000 1.239 402 F CB -0.451 38.546 39.000 -0.005 0.000 0.991 402 F HN -0.128 nan 8.300 nan 0.000 0.474 403 L N 0.236 121.239 121.223 -0.367 0.000 2.083 403 L HA -0.239 4.098 4.340 -0.006 0.000 0.209 403 L C 2.998 179.682 176.870 -0.310 0.000 1.083 403 L CA 1.645 56.189 54.840 -0.494 0.000 0.752 403 L CB -1.613 40.269 42.059 -0.295 0.000 0.899 403 L HN 0.403 nan 8.230 nan 0.000 0.433 404 Q N -0.560 119.144 119.800 -0.160 0.000 2.079 404 Q HA -0.222 4.114 4.340 -0.006 0.000 0.200 404 Q C 2.391 178.333 176.000 -0.095 0.000 0.974 404 Q CA 1.998 57.743 55.803 -0.097 0.000 0.840 404 Q CB -1.098 27.619 28.738 -0.035 0.000 0.898 404 Q HN 0.462 nan 8.270 nan 0.000 0.430 405 S N -0.384 115.263 115.700 -0.088 0.000 2.382 405 S HA -0.098 4.368 4.470 -0.006 0.000 0.228 405 S C 1.998 176.550 174.600 -0.079 0.000 1.027 405 S CA 1.374 59.539 58.200 -0.059 0.000 0.991 405 S CB -0.298 62.900 63.200 -0.003 0.000 0.823 405 S HN 0.601 nan 8.310 nan 0.000 0.469 406 L N 1.766 122.869 121.223 -0.201 0.000 2.056 406 L HA -0.013 4.324 4.340 -0.006 0.000 0.207 406 L C 2.373 179.173 176.870 -0.117 0.000 1.078 406 L CA 1.920 56.640 54.840 -0.199 0.000 0.749 406 L CB -1.003 40.753 42.059 -0.506 0.000 0.901 406 L HN 0.355 nan 8.230 nan 0.000 0.433 407 Q N -0.784 118.927 119.800 -0.147 0.000 2.124 407 Q HA -0.160 4.176 4.340 -0.006 0.000 0.202 407 Q C 2.248 178.234 176.000 -0.024 0.000 0.977 407 Q CA 1.683 57.434 55.803 -0.087 0.000 0.850 407 Q CB -0.363 28.315 28.738 -0.099 0.000 0.901 407 Q HN 0.687 nan 8.270 nan 0.000 0.429 408 A N 0.237 123.044 122.820 -0.021 0.000 1.898 408 A HA -0.166 4.150 4.320 -0.006 0.000 0.216 408 A C 2.217 179.836 177.584 0.059 0.000 1.181 408 A CA 1.759 53.804 52.037 0.014 0.000 0.620 408 A CB -0.804 18.195 19.000 -0.002 0.000 0.819 408 A HN 0.303 nan 8.150 nan 0.000 0.442 409 T N 0.402 114.993 114.554 0.060 0.000 2.746 409 T HA -0.100 4.247 4.350 -0.006 0.000 0.267 409 T C 1.769 176.634 174.700 0.275 0.000 1.039 409 T CA 1.539 63.724 62.100 0.143 0.000 1.142 409 T CB -0.410 68.554 68.868 0.161 0.000 0.866 409 T HN 0.432 nan 8.240 nan 0.000 0.444 410 I N 0.579 121.260 120.570 0.185 0.000 2.286 410 I HA -0.176 3.990 4.170 -0.006 0.000 0.248 410 I C 2.795 179.013 176.117 0.169 0.000 1.115 410 I CA 1.258 62.671 61.300 0.189 0.000 1.392 410 I CB -0.311 37.738 38.000 0.081 0.000 1.065 410 I HN 0.151 nan 8.210 nan 0.000 0.418 411 R N 0.080 120.646 120.500 0.110 0.000 2.073 411 R HA -0.195 4.141 4.340 -0.006 0.000 0.234 411 R C 2.381 178.718 176.300 0.063 0.000 1.134 411 R CA 1.717 57.858 56.100 0.069 0.000 0.952 411 R CB -0.633 29.692 30.300 0.041 0.000 0.850 411 R HN 0.250 nan 8.270 nan 0.000 0.433 412 F N 0.696 120.592 119.950 -0.091 0.000 2.091 412 F HA -0.225 4.299 4.527 -0.006 0.000 0.299 412 F C 1.402 177.022 175.800 -0.301 0.000 1.103 412 F CA 1.580 59.431 58.000 -0.249 0.000 1.228 412 F CB -0.104 38.644 39.000 -0.420 0.000 0.984 412 F HN -0.108 nan 8.300 nan 0.000 0.477 413 F N 0.064 120.141 119.950 0.211 0.000 2.773 413 F HA 0.167 4.691 4.527 -0.006 0.000 0.304 413 F C 1.226 177.037 175.800 0.020 0.000 1.129 413 F CA -0.103 57.964 58.000 0.111 0.000 1.378 413 F CB -0.723 38.383 39.000 0.176 0.000 1.095 413 F HN -0.221 nan 8.300 nan 0.000 0.565 414 S N 0.000 115.768 115.700 0.113 0.000 2.498 414 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 414 S CA 0.000 58.236 58.200 0.060 0.000 1.107 414 S CB 0.000 63.227 63.200 0.044 0.000 0.593 414 S HN 0.000 nan 8.310 nan 0.000 0.517