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 2yy5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMKRALTGIQ ASGKQHLGNY LGVMQSLIEL QEQCQLFVFV ADLHSITVDF DATA SEQUENCE QPQALKQNNF DLVRTLLAVG LDPQKACLFL QSDLLEHSMM GYLMMVQSNL DATA SEQUENCE GELQRMTQFK AKKAEQTRNP NGTLNIPTGL LTYPALMAGD ILLYQPDIVP DATA SEQUENCE VGNDQKQHLE LTRDLAQRIQ KKFKLKLRLP QFVQNKDTNR IMDLFDPTKK DATA SEQUENCE MSKSSKNQNG VIYLDDPKEV VVKKIRQATT DSFNKIRFAS KTQPGVTNML DATA SEQUENCE TILKALLKEP VNQSLTNQLG NDLEAYFSTK SYLDLKNALT EATVNLLVNI DATA SEQUENCE QRKREQISRE QVFNCLQAGK NQAQATARTT LALFYDGFGL GSQNIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 M N 2.576 122.190 119.600 0.023 0.000 2.166 2 M HA -0.138 4.342 4.480 0.000 0.000 0.468 2 M C -0.626 175.698 176.300 0.040 0.000 1.270 2 M CA 1.017 56.332 55.300 0.025 0.000 0.685 2 M CB 0.196 32.806 32.600 0.017 0.000 1.934 2 M HN 0.438 nan 8.290 nan 0.000 0.548 3 K N 5.389 125.811 120.400 0.036 0.000 2.326 3 K HA 0.285 4.605 4.320 0.000 0.000 0.275 3 K C -0.383 176.255 176.600 0.063 0.000 1.018 3 K CA -0.605 55.711 56.287 0.048 0.000 0.962 3 K CB 0.862 33.383 32.500 0.036 0.000 0.953 3 K HN 0.708 nan 8.250 nan 0.000 0.475 4 R N 1.207 121.763 120.500 0.093 0.000 2.474 4 R HA 0.537 4.877 4.340 0.000 0.000 0.295 4 R C -1.347 175.037 176.300 0.140 0.000 0.980 4 R CA -0.575 55.611 56.100 0.142 0.000 0.934 4 R CB 1.496 31.922 30.300 0.209 0.000 1.101 4 R HN 0.852 nan 8.270 nan 0.000 0.469 5 A N 4.605 127.522 122.820 0.161 0.000 2.356 5 A HA 0.582 4.903 4.320 0.000 0.000 0.310 5 A C -1.694 176.014 177.584 0.208 0.000 1.075 5 A CA -0.713 51.404 52.037 0.133 0.000 0.746 5 A CB 1.453 20.488 19.000 0.058 0.000 1.221 5 A HN 0.633 nan 8.150 nan 0.000 0.443 6 L N 1.661 122.992 121.223 0.180 0.000 2.408 6 L HA 0.915 5.255 4.340 0.000 0.000 0.268 6 L C -0.412 176.544 176.870 0.143 0.000 0.986 6 L CA 0.265 55.235 54.840 0.216 0.000 0.820 6 L CB 2.466 44.670 42.059 0.241 0.000 1.303 6 L HN 0.816 nan 8.230 nan 0.000 0.411 7 T N 2.456 117.069 114.554 0.098 0.000 2.942 7 T HA 0.748 5.098 4.350 0.000 0.000 0.327 7 T C -1.027 173.429 174.700 -0.407 0.000 1.360 7 T CA -0.060 61.999 62.100 -0.068 0.000 1.055 7 T CB 1.328 70.133 68.868 -0.104 0.000 1.261 7 T HN 0.951 nan 8.240 nan 0.000 0.485 8 G N 2.412 110.822 108.800 -0.650 0.000 2.542 8 G HA2 0.756 4.716 3.960 0.000 0.000 0.311 8 G HA3 0.756 4.716 3.960 0.000 0.000 0.311 8 G C -1.354 173.126 174.900 -0.700 0.000 1.298 8 G CA -0.616 43.653 45.100 -1.387 0.000 0.973 8 G HN 0.805 nan 8.290 nan 0.000 0.487 9 I N 0.821 121.015 120.570 -0.627 0.000 2.498 9 I HA 0.276 4.446 4.170 0.000 0.000 0.290 9 I C -0.017 175.938 176.117 -0.270 0.000 1.032 9 I CA -0.622 60.468 61.300 -0.349 0.000 1.073 9 I CB 2.477 40.315 38.000 -0.270 0.000 1.251 9 I HN 0.336 nan 8.210 nan 0.000 0.426 10 Q N 3.620 123.307 119.800 -0.189 0.000 2.288 10 Q HA 0.565 4.905 4.340 0.000 0.000 0.254 10 Q C -0.172 175.765 176.000 -0.106 0.000 0.932 10 Q CA -0.500 55.230 55.803 -0.122 0.000 0.902 10 Q CB 1.736 30.418 28.738 -0.093 0.000 1.203 10 Q HN 0.776 nan 8.270 nan 0.000 0.415 11 A N 2.136 124.908 122.820 -0.081 0.000 2.322 11 A HA 0.611 4.931 4.320 0.000 0.000 0.269 11 A C -0.399 177.158 177.584 -0.045 0.000 1.094 11 A CA -0.092 51.907 52.037 -0.063 0.000 0.807 11 A CB 1.200 20.174 19.000 -0.043 0.000 1.047 11 A HN 0.581 nan 8.150 nan 0.000 0.487 12 S N -0.141 115.536 115.700 -0.038 0.000 2.669 12 S HA 0.401 4.871 4.470 0.000 0.000 0.304 12 S C 0.571 175.151 174.600 -0.034 0.000 1.021 12 S CA 0.141 58.325 58.200 -0.026 0.000 0.854 12 S CB 0.236 63.424 63.200 -0.020 0.000 1.048 12 S HN 1.813 nan 8.310 nan 0.000 0.452 13 G N 2.226 111.000 108.800 -0.044 0.000 2.653 13 G HA2 -0.016 3.944 3.960 0.000 0.000 0.212 13 G HA3 -0.016 3.944 3.960 0.000 0.000 0.212 13 G C 0.775 175.591 174.900 -0.139 0.000 1.138 13 G CA 0.431 45.485 45.100 -0.078 0.000 0.782 13 G HN 0.597 nan 8.290 nan 0.000 0.535 14 K N -0.304 120.045 120.400 -0.086 0.000 2.410 14 K HA 0.233 4.553 4.320 0.000 0.000 0.200 14 K C 0.768 177.476 176.600 0.180 0.000 1.023 14 K CA -0.314 55.962 56.287 -0.018 0.000 1.149 14 K CB 0.285 32.830 32.500 0.075 0.000 0.859 14 K HN 0.114 nan 8.250 nan 0.000 0.514 15 Q N 1.336 121.169 119.800 0.055 0.000 2.269 15 Q HA -0.047 4.293 4.340 0.000 0.000 0.300 15 Q C -0.535 175.537 176.000 0.120 0.000 1.070 15 Q CA 0.800 56.596 55.803 -0.012 0.000 0.957 15 Q CB 0.167 28.889 28.738 -0.026 0.000 1.131 15 Q HN 0.391 nan 8.270 nan 0.000 0.377 16 H N -0.008 119.147 119.070 0.141 0.000 2.869 16 H HA 0.365 4.921 4.556 0.000 0.000 0.342 16 H C 0.169 175.542 175.328 0.076 0.000 1.250 16 H CA -0.990 55.119 56.048 0.102 0.000 1.217 16 H CB 0.288 30.076 29.762 0.042 0.000 1.917 16 H HN 0.556 nan 8.280 nan 0.000 0.586 17 L N 0.009 121.416 121.223 0.306 0.000 2.187 17 L HA -0.107 4.233 4.340 0.000 0.000 0.213 17 L C 2.278 179.332 176.870 0.307 0.000 1.100 17 L CA 1.687 56.669 54.840 0.238 0.000 0.765 17 L CB -0.656 41.468 42.059 0.108 0.000 0.904 17 L HN 1.020 nan 8.230 nan 0.000 0.437 18 G N -0.404 108.713 108.800 0.529 0.000 2.418 18 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 18 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 18 G C 1.346 176.390 174.900 0.239 0.000 1.158 18 G CA 0.595 45.917 45.100 0.369 0.000 0.771 18 G HN 0.375 nan 8.290 nan 0.000 0.545 19 N N -0.248 118.512 118.700 0.102 0.000 2.142 19 N HA -0.113 4.627 4.740 0.000 0.000 0.186 19 N C 1.882 177.390 175.510 -0.003 0.000 1.023 19 N CA 1.116 54.128 53.050 -0.063 0.000 0.852 19 N CB -0.494 37.853 38.487 -0.234 0.000 0.998 19 N HN 0.437 nan 8.380 nan 0.000 0.424 20 Y N 1.557 121.842 120.300 -0.025 0.000 2.089 20 Y HA -0.134 4.417 4.550 0.000 0.000 0.282 20 Y C 2.111 178.005 175.900 -0.010 0.000 1.139 20 Y CA 1.291 59.379 58.100 -0.020 0.000 1.123 20 Y CB -0.429 38.029 38.460 -0.004 0.000 0.980 20 Y HN -0.113 nan 8.280 nan 0.000 0.493 21 L N 0.132 121.392 121.223 0.062 0.000 2.141 21 L HA -0.038 4.302 4.340 0.000 0.000 0.209 21 L C 2.657 179.488 176.870 -0.064 0.000 1.094 21 L CA 1.829 56.664 54.840 -0.009 0.000 0.763 21 L CB -1.610 40.509 42.059 0.101 0.000 0.908 21 L HN 0.421 nan 8.230 nan 0.000 0.437 22 G N -1.309 107.473 108.800 -0.031 0.000 2.402 22 G HA2 -0.078 3.883 3.960 0.000 0.000 0.216 22 G HA3 -0.078 3.883 3.960 0.000 0.000 0.216 22 G C 1.320 176.164 174.900 -0.093 0.000 1.162 22 G CA 1.719 46.797 45.100 -0.037 0.000 0.777 22 G HN 0.380 nan 8.290 nan 0.000 0.539 23 V N -4.623 115.206 119.914 -0.140 0.000 3.154 23 V HA 0.307 4.427 4.120 0.000 0.000 0.221 23 V C 2.409 178.371 176.094 -0.220 0.000 1.504 23 V CA 0.808 63.011 62.300 -0.162 0.000 1.243 23 V CB -0.380 31.360 31.823 -0.138 0.000 1.115 23 V HN 0.156 nan 8.190 nan 0.000 0.481 24 M N 1.007 120.445 119.600 -0.269 0.000 2.088 24 M HA -0.283 4.197 4.480 0.000 0.000 0.256 24 M C 2.456 178.486 176.300 -0.450 0.000 1.071 24 M CA 3.068 58.173 55.300 -0.325 0.000 1.097 24 M CB -0.599 31.823 32.600 -0.298 0.000 1.315 24 M HN 0.647 nan 8.290 nan 0.000 0.406 25 Q N 0.332 119.672 119.800 -0.766 0.000 2.152 25 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 25 Q C 1.752 177.591 176.000 -0.268 0.000 0.985 25 Q CA 2.238 57.669 55.803 -0.619 0.000 0.863 25 Q CB -0.106 28.272 28.738 -0.600 0.000 0.904 25 Q HN 0.605 nan 8.270 nan 0.000 0.422 26 S N -0.735 114.833 115.700 -0.221 0.000 2.603 26 S HA -0.001 4.469 4.470 0.000 0.000 0.220 26 S C 1.635 176.164 174.600 -0.118 0.000 0.967 26 S CA -0.035 58.082 58.200 -0.139 0.000 0.920 26 S CB 0.083 63.210 63.200 -0.122 0.000 0.773 26 S HN 0.308 nan 8.310 nan 0.000 0.529 27 L N 1.778 122.919 121.223 -0.136 0.000 2.131 27 L HA 0.166 4.506 4.340 0.000 0.000 0.210 27 L C 2.092 178.914 176.870 -0.080 0.000 1.092 27 L CA 1.305 56.081 54.840 -0.106 0.000 0.759 27 L CB -0.699 41.292 42.059 -0.114 0.000 0.903 27 L HN 0.397 nan 8.230 nan 0.000 0.435 28 I N -1.141 119.385 120.570 -0.073 0.000 2.614 28 I HA -0.227 3.944 4.170 0.000 0.000 0.258 28 I C 1.997 178.087 176.117 -0.045 0.000 1.189 28 I CA 0.804 62.074 61.300 -0.050 0.000 1.462 28 I CB -0.184 37.795 38.000 -0.036 0.000 1.092 28 I HN 0.364 nan 8.210 nan 0.000 0.442 29 E N 0.709 120.878 120.200 -0.051 0.000 2.102 29 E HA -0.048 4.302 4.350 0.000 0.000 0.190 29 E C 2.299 178.873 176.600 -0.043 0.000 0.971 29 E CA 0.631 57.005 56.400 -0.043 0.000 0.821 29 E CB -0.008 29.665 29.700 -0.045 0.000 0.777 29 E HN 0.402 nan 8.360 nan 0.000 0.460 30 L N 1.781 122.973 121.223 -0.052 0.000 1.989 30 L HA -0.250 4.090 4.340 0.000 0.000 0.211 30 L C 2.838 179.680 176.870 -0.046 0.000 1.071 30 L CA 1.724 56.535 54.840 -0.047 0.000 0.749 30 L CB -0.658 41.368 42.059 -0.054 0.000 0.890 30 L HN 0.208 nan 8.230 nan 0.000 0.431 31 Q N -0.518 119.250 119.800 -0.054 0.000 2.439 31 Q HA -0.238 4.102 4.340 0.000 0.000 0.211 31 Q C 1.612 177.581 176.000 -0.050 0.000 0.978 31 Q CA 1.429 57.195 55.803 -0.060 0.000 0.897 31 Q CB -0.123 28.577 28.738 -0.063 0.000 0.956 31 Q HN 0.397 nan 8.270 nan 0.000 0.483 32 E N 0.227 120.403 120.200 -0.040 0.000 2.251 32 E HA -0.012 4.338 4.350 0.000 0.000 0.194 32 E C 1.776 178.360 176.600 -0.027 0.000 0.964 32 E CA 0.613 56.993 56.400 -0.032 0.000 0.868 32 E CB 0.417 30.101 29.700 -0.028 0.000 0.828 32 E HN 0.273 nan 8.360 nan 0.000 0.481 33 Q N -1.074 118.710 119.800 -0.027 0.000 2.373 33 Q HA 0.175 4.515 4.340 0.000 0.000 0.210 33 Q C 0.208 176.199 176.000 -0.015 0.000 0.913 33 Q CA 0.422 56.214 55.803 -0.019 0.000 0.911 33 Q CB 0.792 29.518 28.738 -0.019 0.000 1.040 33 Q HN 0.245 nan 8.270 nan 0.000 0.521 34 C N -0.015 119.273 119.300 -0.020 0.000 2.973 34 C HA 0.425 4.885 4.460 0.000 0.000 0.329 34 C C 0.170 175.142 174.990 -0.030 0.000 1.327 34 C CA -1.011 58.001 59.018 -0.010 0.000 1.632 34 C CB 1.444 29.186 27.740 0.004 0.000 2.098 34 C HN 0.291 nan 8.230 nan 0.000 0.469 35 Q N 1.333 121.123 119.800 -0.016 0.000 2.389 35 Q HA 0.481 4.821 4.340 0.000 0.000 0.244 35 Q C -1.183 174.758 176.000 -0.099 0.000 1.056 35 Q CA -0.254 55.507 55.803 -0.071 0.000 0.908 35 Q CB 0.400 29.139 28.738 0.002 0.000 1.273 35 Q HN 0.643 nan 8.270 nan 0.000 0.471 36 L N 4.820 125.929 121.223 -0.190 0.000 2.289 36 L HA 0.543 4.883 4.340 0.000 0.000 0.285 36 L C -1.718 174.961 176.870 -0.320 0.000 1.049 36 L CA 0.040 54.790 54.840 -0.149 0.000 0.804 36 L CB 0.810 42.812 42.059 -0.096 0.000 1.195 36 L HN 0.542 nan 8.230 nan 0.000 0.428 37 F N 4.557 124.513 119.950 0.010 0.000 2.493 37 F HA 0.693 5.221 4.527 0.000 0.000 0.329 37 F C -0.422 175.408 175.800 0.050 0.000 1.126 37 F CA -0.583 57.436 58.000 0.032 0.000 0.937 37 F CB 2.123 41.075 39.000 -0.079 0.000 1.146 37 F HN 0.160 nan 8.300 nan 0.000 0.442 38 V N 4.683 124.733 119.914 0.228 0.000 2.760 38 V HA 0.594 4.714 4.120 0.000 0.000 0.309 38 V C -0.922 175.091 176.094 -0.135 0.000 1.077 38 V CA -0.989 61.313 62.300 0.005 0.000 0.910 38 V CB 1.975 33.754 31.823 -0.074 0.000 1.008 38 V HN 0.549 nan 8.190 nan 0.000 0.424 39 F N 2.145 121.798 119.950 -0.495 0.000 2.626 39 F HA 0.877 5.404 4.527 0.000 0.000 0.311 39 F C -0.868 174.657 175.800 -0.458 0.000 1.088 39 F CA -1.448 56.052 58.000 -0.833 0.000 0.949 39 F CB 1.618 39.547 39.000 -1.786 0.000 1.322 39 F HN 0.151 nan 8.300 nan 0.000 0.461 40 V N 2.710 122.480 119.914 -0.241 0.000 2.372 40 V HA 0.479 4.599 4.120 0.000 0.000 0.261 40 V C 0.675 176.757 176.094 -0.020 0.000 1.055 40 V CA -0.258 61.943 62.300 -0.165 0.000 0.930 40 V CB 0.420 32.191 31.823 -0.087 0.000 1.031 40 V HN 1.016 nan 8.190 nan 0.000 0.479 41 A N 4.010 126.794 122.820 -0.060 0.000 3.051 41 A HA 0.156 4.476 4.320 0.000 0.000 0.257 41 A C 1.368 179.013 177.584 0.102 0.000 1.785 41 A CA -0.181 51.963 52.037 0.178 0.000 1.420 41 A CB -0.543 18.551 19.000 0.157 0.000 1.063 41 A HN 0.929 nan 8.150 nan 0.000 0.630 42 D N 0.216 120.632 120.400 0.027 0.000 2.371 42 D HA -0.137 4.503 4.640 0.000 0.000 0.221 42 D C 1.153 177.393 176.300 -0.100 0.000 0.986 42 D CA 0.508 54.476 54.000 -0.052 0.000 0.899 42 D CB -0.190 40.573 40.800 -0.062 0.000 0.902 42 D HN 0.563 nan 8.370 nan 0.000 0.530 43 L N -0.479 120.705 121.223 -0.065 0.000 2.418 43 L HA 0.020 4.360 4.340 0.000 0.000 0.218 43 L C 2.228 178.965 176.870 -0.222 0.000 1.125 43 L CA 0.456 55.208 54.840 -0.146 0.000 0.835 43 L CB -0.301 41.671 42.059 -0.145 0.000 0.953 43 L HN 0.112 nan 8.230 nan 0.000 0.454 44 H N -1.289 117.746 119.070 -0.057 0.000 2.497 44 H HA 0.098 4.654 4.556 0.000 0.000 0.282 44 H C 2.332 177.561 175.328 -0.165 0.000 1.003 44 H CA 0.802 56.793 56.048 -0.095 0.000 1.307 44 H CB 0.549 30.268 29.762 -0.072 0.000 1.437 44 H HN 0.215 nan 8.280 nan 0.000 0.544 45 S N 1.255 116.915 115.700 -0.068 0.000 2.387 45 S HA -0.065 4.405 4.470 0.000 0.000 0.226 45 S C 2.039 176.511 174.600 -0.213 0.000 1.026 45 S CA 0.779 58.900 58.200 -0.132 0.000 0.972 45 S CB -0.198 62.910 63.200 -0.152 0.000 0.814 45 S HN 0.498 nan 8.310 nan 0.000 0.477 46 I N 1.536 121.898 120.570 -0.347 0.000 3.686 46 I HA 0.102 4.272 4.170 0.000 0.000 0.308 46 I C 1.462 177.537 176.117 -0.070 0.000 1.254 46 I CA 0.496 61.544 61.300 -0.420 0.000 1.175 46 I CB -0.829 36.796 38.000 -0.625 0.000 1.009 46 I HN 0.124 nan 8.210 nan 0.000 0.459 47 T N -0.954 113.569 114.554 -0.052 0.000 3.113 47 T HA 0.210 4.560 4.350 0.000 0.000 0.256 47 T C 0.710 175.451 174.700 0.069 0.000 1.131 47 T CA 0.349 62.457 62.100 0.013 0.000 1.074 47 T CB -0.589 68.268 68.868 -0.019 0.000 0.944 47 T HN 0.365 nan 8.240 nan 0.000 0.516 48 V N -2.059 117.908 119.914 0.089 0.000 3.102 48 V HA 0.627 4.748 4.120 0.000 0.000 0.312 48 V C -0.730 175.492 176.094 0.213 0.000 1.135 48 V CA -1.752 60.621 62.300 0.122 0.000 1.022 48 V CB 1.416 33.289 31.823 0.083 0.000 1.056 48 V HN 0.083 nan 8.190 nan 0.000 0.436 49 D N 1.369 121.864 120.400 0.158 0.000 2.571 49 D HA 0.326 4.966 4.640 0.000 0.000 0.231 49 D C -0.557 175.863 176.300 0.200 0.000 1.133 49 D CA 1.004 55.081 54.000 0.128 0.000 0.862 49 D CB 0.160 40.985 40.800 0.042 0.000 1.179 49 D HN 0.805 nan 8.370 nan 0.000 0.474 50 F N 0.277 120.233 119.950 0.009 0.000 2.713 50 F HA 0.440 4.967 4.527 0.000 0.000 0.311 50 F C -1.690 174.114 175.800 0.006 0.000 1.141 50 F CA -1.154 56.850 58.000 0.007 0.000 0.939 50 F CB 1.056 40.060 39.000 0.007 0.000 1.325 50 F HN 0.047 nan 8.300 nan 0.000 0.453 51 Q N 3.047 122.813 119.800 -0.057 0.000 2.347 51 Q HA 0.308 4.648 4.340 0.000 0.000 0.262 51 Q C -2.080 173.964 176.000 0.073 0.000 0.980 51 Q CA -2.300 53.421 55.803 -0.137 0.000 0.867 51 Q CB 2.023 30.740 28.738 -0.036 0.000 1.242 51 Q HN 0.458 nan 8.270 nan 0.000 0.453 52 P HA -0.236 nan 4.420 nan 0.000 0.218 52 P C 0.796 178.187 177.300 0.151 0.000 1.146 52 P CA 1.415 64.653 63.100 0.229 0.000 0.820 52 P CB 0.570 32.335 31.700 0.109 0.000 0.778 53 Q N -0.405 119.441 119.800 0.075 0.000 2.083 53 Q HA -0.043 4.298 4.340 0.000 0.000 0.198 53 Q C 2.418 178.462 176.000 0.073 0.000 0.969 53 Q CA 1.664 57.499 55.803 0.054 0.000 0.838 53 Q CB -0.865 27.886 28.738 0.021 0.000 0.900 53 Q HN 0.246 nan 8.270 nan 0.000 0.436 54 A N 1.495 124.368 122.820 0.087 0.000 1.898 54 A HA -0.126 4.194 4.320 0.000 0.000 0.216 54 A C 2.092 179.743 177.584 0.112 0.000 1.181 54 A CA 0.819 52.910 52.037 0.090 0.000 0.620 54 A CB -0.693 18.360 19.000 0.087 0.000 0.819 54 A HN 0.327 nan 8.150 nan 0.000 0.442 55 L N -0.525 120.798 121.223 0.166 0.000 1.989 55 L HA -0.216 4.124 4.340 0.000 0.000 0.211 55 L C 2.384 179.310 176.870 0.092 0.000 1.071 55 L CA 2.473 57.386 54.840 0.122 0.000 0.749 55 L CB -0.669 41.477 42.059 0.146 0.000 0.890 55 L HN 0.398 nan 8.230 nan 0.000 0.431 56 K N -0.576 119.886 120.400 0.104 0.000 2.032 56 K HA -0.290 4.030 4.320 0.000 0.000 0.209 56 K C 2.061 178.733 176.600 0.119 0.000 1.048 56 K CA 2.005 58.348 56.287 0.093 0.000 0.927 56 K CB -0.167 32.373 32.500 0.067 0.000 0.712 56 K HN 0.213 nan 8.250 nan 0.000 0.441 57 Q N 1.229 121.096 119.800 0.110 0.000 2.096 57 Q HA -0.150 4.191 4.340 0.000 0.000 0.204 57 Q C 1.305 177.423 176.000 0.195 0.000 0.982 57 Q CA 1.943 57.841 55.803 0.158 0.000 0.850 57 Q CB -0.274 28.528 28.738 0.107 0.000 0.901 57 Q HN 0.382 nan 8.270 nan 0.000 0.422 58 N N -0.596 118.173 118.700 0.113 0.000 2.106 58 N HA -0.118 4.622 4.740 0.000 0.000 0.188 58 N C 1.409 176.953 175.510 0.056 0.000 1.029 58 N CA 0.899 53.988 53.050 0.065 0.000 0.848 58 N CB -0.138 38.370 38.487 0.033 0.000 1.007 58 N HN 0.269 nan 8.380 nan 0.000 0.423 59 N N 1.108 119.853 118.700 0.075 0.000 2.104 59 N HA -0.188 4.552 4.740 0.000 0.000 0.190 59 N C 1.495 177.067 175.510 0.104 0.000 1.024 59 N CA 0.897 53.986 53.050 0.064 0.000 0.853 59 N CB -0.595 37.937 38.487 0.075 0.000 1.008 59 N HN 0.294 nan 8.380 nan 0.000 0.424 60 F N 1.975 121.935 119.950 0.016 0.000 2.075 60 F HA -0.154 4.373 4.527 0.000 0.000 0.297 60 F C 1.757 177.564 175.800 0.012 0.000 1.113 60 F CA 1.333 59.347 58.000 0.024 0.000 1.218 60 F CB -0.106 38.911 39.000 0.030 0.000 0.984 60 F HN -0.112 nan 8.300 nan 0.000 0.472 61 D N 0.787 121.070 120.400 -0.195 0.000 2.182 61 D HA -0.180 4.461 4.640 0.000 0.000 0.201 61 D C 2.164 178.327 176.300 -0.229 0.000 0.986 61 D CA 1.275 55.091 54.000 -0.306 0.000 0.847 61 D CB -0.455 40.293 40.800 -0.086 0.000 0.942 61 D HN 0.337 nan 8.370 nan 0.000 0.467 62 L N 0.500 121.641 121.223 -0.137 0.000 2.056 62 L HA -0.113 4.227 4.340 0.000 0.000 0.207 62 L C 2.270 179.063 176.870 -0.128 0.000 1.078 62 L CA 1.137 55.909 54.840 -0.114 0.000 0.749 62 L CB -0.381 41.623 42.059 -0.090 0.000 0.901 62 L HN -0.153 nan 8.230 nan 0.000 0.433 63 V N -0.086 119.749 119.914 -0.131 0.000 2.332 63 V HA -0.297 3.824 4.120 0.000 0.000 0.248 63 V C 2.737 178.746 176.094 -0.141 0.000 1.055 63 V CA 2.001 64.236 62.300 -0.108 0.000 1.038 63 V CB -0.711 31.080 31.823 -0.054 0.000 0.651 63 V HN 0.446 nan 8.190 nan 0.000 0.450 64 R N -0.463 119.886 120.500 -0.251 0.000 2.081 64 R HA -0.131 4.209 4.340 0.000 0.000 0.235 64 R C 2.439 178.654 176.300 -0.142 0.000 1.131 64 R CA 1.883 57.843 56.100 -0.234 0.000 0.960 64 R CB -0.672 29.391 30.300 -0.394 0.000 0.856 64 R HN 0.502 nan 8.270 nan 0.000 0.436 65 T N 1.779 116.253 114.554 -0.133 0.000 2.708 65 T HA -0.095 4.255 4.350 0.000 0.000 0.266 65 T C 1.884 176.561 174.700 -0.038 0.000 1.037 65 T CA 1.065 63.122 62.100 -0.072 0.000 1.146 65 T CB -0.154 68.679 68.868 -0.058 0.000 0.865 65 T HN 0.140 nan 8.240 nan 0.000 0.435 66 L N 0.131 121.321 121.223 -0.055 0.000 2.083 66 L HA -0.088 4.252 4.340 0.000 0.000 0.209 66 L C 2.322 179.172 176.870 -0.034 0.000 1.083 66 L CA 0.707 55.521 54.840 -0.045 0.000 0.752 66 L CB -0.504 41.513 42.059 -0.069 0.000 0.899 66 L HN 0.222 nan 8.230 nan 0.000 0.433 67 L N -0.150 121.048 121.223 -0.042 0.000 2.068 67 L HA -0.033 4.307 4.340 0.000 0.000 0.204 67 L C 2.758 179.617 176.870 -0.019 0.000 1.076 67 L CA 1.886 56.708 54.840 -0.030 0.000 0.753 67 L CB -1.262 40.777 42.059 -0.034 0.000 0.910 67 L HN 0.120 nan 8.230 nan 0.000 0.439 68 A N -1.302 121.502 122.820 -0.025 0.000 2.076 68 A HA -0.135 4.185 4.320 0.000 0.000 0.220 68 A C 2.309 179.898 177.584 0.009 0.000 1.160 68 A CA 1.675 53.703 52.037 -0.015 0.000 0.653 68 A CB -0.662 18.320 19.000 -0.029 0.000 0.801 68 A HN 0.247 nan 8.150 nan 0.000 0.455 69 V N -1.882 118.049 119.914 0.028 0.000 3.052 69 V HA 0.287 4.407 4.120 0.000 0.000 0.254 69 V C 1.811 177.934 176.094 0.048 0.000 1.100 69 V CA 1.429 63.777 62.300 0.080 0.000 1.112 69 V CB 0.144 32.053 31.823 0.143 0.000 0.738 69 V HN 0.966 nan 8.190 nan 0.000 0.469 70 G N -0.269 108.538 108.800 0.013 0.000 2.273 70 G HA2 -0.151 3.809 3.960 0.000 0.000 0.162 70 G HA3 -0.151 3.809 3.960 0.000 0.000 0.162 70 G C -0.095 174.794 174.900 -0.018 0.000 1.006 70 G CA -0.044 45.055 45.100 -0.001 0.000 0.704 70 G HN 0.278 nan 8.290 nan 0.000 0.487 71 L N 2.543 123.750 121.223 -0.026 0.000 2.562 71 L HA 0.563 4.903 4.340 0.000 0.000 0.271 71 L C -0.347 176.503 176.870 -0.032 0.000 1.167 71 L CA -0.376 54.441 54.840 -0.038 0.000 0.917 71 L CB 0.790 42.821 42.059 -0.047 0.000 1.187 71 L HN 0.149 nan 8.230 nan 0.000 0.482 72 D N 7.494 127.873 120.400 -0.035 0.000 2.373 72 D HA 0.307 4.948 4.640 0.000 0.000 0.227 72 D C -1.807 174.471 176.300 -0.036 0.000 1.091 72 D CA -2.126 51.855 54.000 -0.031 0.000 0.840 72 D CB 1.752 42.534 40.800 -0.029 0.000 1.060 72 D HN 0.380 nan 8.370 nan 0.000 0.502 73 P HA -0.120 nan 4.420 nan 0.000 0.231 73 P C 0.747 178.026 177.300 -0.036 0.000 1.158 73 P CA 0.867 63.951 63.100 -0.028 0.000 0.763 73 P CB 0.529 32.221 31.700 -0.014 0.000 0.805 74 Q N -0.365 119.414 119.800 -0.034 0.000 2.376 74 Q HA 0.057 4.397 4.340 0.000 0.000 0.206 74 Q C 1.798 177.770 176.000 -0.047 0.000 0.921 74 Q CA 0.758 56.540 55.803 -0.035 0.000 0.911 74 Q CB 0.180 28.903 28.738 -0.025 0.000 1.032 74 Q HN 0.348 nan 8.270 nan 0.000 0.510 75 K N -0.603 119.765 120.400 -0.053 0.000 2.348 75 K HA 0.248 4.568 4.320 0.000 0.000 0.194 75 K C 0.362 176.905 176.600 -0.095 0.000 1.052 75 K CA 0.296 56.545 56.287 -0.064 0.000 1.004 75 K CB 1.054 33.523 32.500 -0.052 0.000 0.873 75 K HN -0.020 nan 8.250 nan 0.000 0.523 76 A N 0.142 122.901 122.820 -0.102 0.000 2.483 76 A HA 0.553 4.873 4.320 0.000 0.000 0.286 76 A C -1.453 176.041 177.584 -0.151 0.000 1.207 76 A CA -0.692 51.256 52.037 -0.148 0.000 0.764 76 A CB 1.515 20.448 19.000 -0.111 0.000 1.341 76 A HN 0.215 nan 8.150 nan 0.000 0.428 77 C N 0.918 120.102 119.300 -0.193 0.000 2.316 77 C HA 0.729 5.189 4.460 0.000 0.000 0.324 77 C C -1.187 173.872 174.990 0.116 0.000 1.226 77 C CA -0.517 58.452 59.018 -0.082 0.000 1.450 77 C CB -0.706 26.894 27.740 -0.232 0.000 2.123 77 C HN 0.874 nan 8.230 nan 0.000 0.454 78 L N 8.674 129.981 121.223 0.139 0.000 2.319 78 L HA 0.868 5.208 4.340 0.000 0.000 0.281 78 L C -0.594 176.431 176.870 0.258 0.000 1.005 78 L CA -0.082 54.847 54.840 0.149 0.000 0.828 78 L CB 0.749 42.830 42.059 0.035 0.000 1.227 78 L HN 0.729 nan 8.230 nan 0.000 0.415 79 F N 3.560 123.557 119.950 0.079 0.000 2.664 79 F HA 0.752 5.279 4.527 0.000 0.000 0.329 79 F C -1.616 174.241 175.800 0.095 0.000 1.090 79 F CA -1.460 56.584 58.000 0.072 0.000 0.978 79 F CB 1.257 40.304 39.000 0.079 0.000 1.378 79 F HN 0.335 nan 8.300 nan 0.000 0.495 80 L N 2.571 123.917 121.223 0.205 0.000 2.276 80 L HA 0.347 4.688 4.340 0.000 0.000 0.286 80 L C 1.325 178.258 176.870 0.105 0.000 1.024 80 L CA -0.078 54.804 54.840 0.070 0.000 0.826 80 L CB 1.216 43.326 42.059 0.084 0.000 1.211 80 L HN 0.957 nan 8.230 nan 0.000 0.422 81 Q N 1.996 121.760 119.800 -0.060 0.000 2.142 81 Q HA -0.289 4.051 4.340 0.000 0.000 0.213 81 Q C 1.614 177.563 176.000 -0.085 0.000 1.004 81 Q CA 2.804 58.468 55.803 -0.232 0.000 0.883 81 Q CB 0.077 28.687 28.738 -0.214 0.000 0.939 81 Q HN 0.951 nan 8.270 nan 0.000 0.413 82 S N -0.433 115.258 115.700 -0.016 0.000 2.469 82 S HA -0.130 4.340 4.470 0.000 0.000 0.238 82 S C 1.155 175.785 174.600 0.050 0.000 0.998 82 S CA 1.192 59.400 58.200 0.012 0.000 0.957 82 S CB -0.087 63.116 63.200 0.004 0.000 0.764 82 S HN 0.367 nan 8.310 nan 0.000 0.514 83 D N 0.861 121.312 120.400 0.085 0.000 2.348 83 D HA 0.138 4.778 4.640 0.000 0.000 0.216 83 D C -0.455 175.893 176.300 0.081 0.000 0.970 83 D CA 0.516 54.569 54.000 0.089 0.000 0.889 83 D CB -0.079 40.787 40.800 0.110 0.000 0.912 83 D HN 0.349 nan 8.370 nan 0.000 0.524 84 L N 1.152 122.445 121.223 0.118 0.000 2.324 84 L HA 0.130 4.470 4.340 0.000 0.000 0.274 84 L C 0.859 177.785 176.870 0.093 0.000 1.012 84 L CA -0.316 54.593 54.840 0.114 0.000 0.859 84 L CB 1.715 43.909 42.059 0.225 0.000 1.224 84 L HN -0.241 nan 8.230 nan 0.000 0.429 85 L N 1.681 122.916 121.223 0.019 0.000 2.261 85 L HA -0.154 4.186 4.340 0.000 0.000 0.216 85 L C 1.971 178.815 176.870 -0.042 0.000 1.114 85 L CA 1.206 56.042 54.840 -0.007 0.000 0.777 85 L CB -0.773 41.267 42.059 -0.032 0.000 0.910 85 L HN 0.599 nan 8.230 nan 0.000 0.440 86 E N -1.592 118.553 120.200 -0.091 0.000 2.209 86 E HA -0.182 4.168 4.350 0.000 0.000 0.196 86 E C 2.161 178.606 176.600 -0.258 0.000 0.993 86 E CA 0.829 57.099 56.400 -0.217 0.000 0.819 86 E CB -0.149 29.355 29.700 -0.327 0.000 0.745 86 E HN 0.528 nan 8.360 nan 0.000 0.477 87 H N -0.544 118.453 119.070 -0.123 0.000 2.326 87 H HA -0.046 4.510 4.556 0.000 0.000 0.301 87 H C 2.366 177.649 175.328 -0.075 0.000 1.081 87 H CA 1.746 57.731 56.048 -0.105 0.000 1.334 87 H CB -0.179 29.540 29.762 -0.073 0.000 1.385 87 H HN 0.268 nan 8.280 nan 0.000 0.504 88 S N 0.656 116.391 115.700 0.058 0.000 2.382 88 S HA -0.186 4.284 4.470 0.000 0.000 0.228 88 S C 2.239 176.855 174.600 0.026 0.000 1.027 88 S CA 1.485 59.705 58.200 0.034 0.000 0.991 88 S CB -0.288 62.923 63.200 0.018 0.000 0.823 88 S HN 0.160 nan 8.310 nan 0.000 0.469 89 M N 1.251 120.837 119.600 -0.023 0.000 2.099 89 M HA 0.221 4.701 4.480 0.000 0.000 0.262 89 M C 2.169 178.456 176.300 -0.022 0.000 1.067 89 M CA 1.676 56.966 55.300 -0.017 0.000 1.124 89 M CB -0.933 31.638 32.600 -0.049 0.000 1.353 89 M HN 0.431 nan 8.290 nan 0.000 0.410 90 M N -0.056 119.464 119.600 -0.135 0.000 2.175 90 M HA 0.086 4.566 4.480 0.000 0.000 0.264 90 M C 1.957 178.197 176.300 -0.100 0.000 1.063 90 M CA 2.079 57.252 55.300 -0.210 0.000 1.119 90 M CB -1.388 30.986 32.600 -0.377 0.000 1.377 90 M HN 0.336 nan 8.290 nan 0.000 0.415 91 G N -1.425 107.353 108.800 -0.037 0.000 2.432 91 G HA2 -0.299 3.662 3.960 0.000 0.000 0.219 91 G HA3 -0.299 3.662 3.960 0.000 0.000 0.219 91 G C 1.515 176.435 174.900 0.032 0.000 1.135 91 G CA 1.041 46.148 45.100 0.012 0.000 0.767 91 G HN 0.594 nan 8.290 nan 0.000 0.550 92 Y N 0.991 121.261 120.300 -0.050 0.000 2.200 92 Y HA 0.051 4.601 4.550 0.000 0.000 0.290 92 Y C 2.576 178.457 175.900 -0.033 0.000 1.137 92 Y CA 1.115 59.195 58.100 -0.034 0.000 1.163 92 Y CB -0.085 38.353 38.460 -0.036 0.000 0.988 92 Y HN 0.092 nan 8.280 nan 0.000 0.518 93 L N -1.012 120.220 121.223 0.015 0.000 2.083 93 L HA -0.250 4.090 4.340 0.000 0.000 0.209 93 L C 2.325 179.188 176.870 -0.010 0.000 1.083 93 L CA 1.266 56.060 54.840 -0.076 0.000 0.752 93 L CB -0.541 41.323 42.059 -0.325 0.000 0.899 93 L HN 0.311 nan 8.230 nan 0.000 0.433 94 M N -0.632 118.963 119.600 -0.008 0.000 2.086 94 M HA -0.228 4.252 4.480 0.000 0.000 0.261 94 M C 2.312 178.600 176.300 -0.020 0.000 1.067 94 M CA 1.837 57.157 55.300 0.033 0.000 1.116 94 M CB -0.480 32.137 32.600 0.028 0.000 1.348 94 M HN 0.169 nan 8.290 nan 0.000 0.407 95 M N -0.215 119.327 119.600 -0.097 0.000 2.080 95 M HA -0.183 4.297 4.480 0.000 0.000 0.260 95 M C 1.812 178.009 176.300 -0.171 0.000 1.068 95 M CA 2.120 57.334 55.300 -0.144 0.000 1.109 95 M CB -0.231 32.252 32.600 -0.194 0.000 1.342 95 M HN 0.228 nan 8.290 nan 0.000 0.405 96 V N -1.917 117.839 119.914 -0.263 0.000 2.913 96 V HA -0.126 3.994 4.120 0.000 0.000 0.260 96 V C 1.655 177.735 176.094 -0.023 0.000 1.098 96 V CA 1.157 63.348 62.300 -0.181 0.000 1.121 96 V CB -0.942 30.754 31.823 -0.212 0.000 0.714 96 V HN 0.522 nan 8.190 nan 0.000 0.487 97 Q N 1.485 121.302 119.800 0.029 0.000 2.319 97 Q HA 0.275 4.615 4.340 0.000 0.000 0.202 97 Q C 1.064 177.091 176.000 0.045 0.000 0.896 97 Q CA 0.681 56.539 55.803 0.092 0.000 0.942 97 Q CB 0.727 29.579 28.738 0.190 0.000 1.083 97 Q HN 0.914 nan 8.270 nan 0.000 0.510 98 S N 0.965 116.666 115.700 0.003 0.000 2.718 98 S HA 0.582 5.052 4.470 0.000 0.000 0.300 98 S C -0.004 174.581 174.600 -0.025 0.000 1.117 98 S CA -0.855 57.339 58.200 -0.010 0.000 1.002 98 S CB 1.585 64.769 63.200 -0.027 0.000 1.092 98 S HN 0.237 nan 8.310 nan 0.000 0.542 99 N N 0.305 118.989 118.700 -0.028 0.000 2.328 99 N HA 0.326 5.066 4.740 0.000 0.000 0.299 99 N C 0.712 176.194 175.510 -0.046 0.000 1.179 99 N CA -0.917 52.115 53.050 -0.031 0.000 0.793 99 N CB 1.359 39.834 38.487 -0.020 0.000 1.366 99 N HN 0.553 nan 8.380 nan 0.000 0.493 100 L N 0.520 121.715 121.223 -0.047 0.000 2.042 100 L HA -0.114 4.227 4.340 0.000 0.000 0.210 100 L C 2.579 179.415 176.870 -0.056 0.000 1.076 100 L CA 1.979 56.781 54.840 -0.063 0.000 0.749 100 L CB -0.890 41.142 42.059 -0.044 0.000 0.893 100 L HN 0.833 nan 8.230 nan 0.000 0.432 101 G N 1.046 109.829 108.800 -0.028 0.000 2.553 101 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 101 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 101 G C 1.380 176.271 174.900 -0.015 0.000 1.195 101 G CA 1.148 46.241 45.100 -0.012 0.000 0.779 101 G HN 0.658 nan 8.290 nan 0.000 0.577 102 E N 0.352 120.539 120.200 -0.022 0.000 2.153 102 E HA -0.040 4.310 4.350 0.000 0.000 0.194 102 E C 2.423 179.001 176.600 -0.036 0.000 0.988 102 E CA 0.738 57.127 56.400 -0.019 0.000 0.811 102 E CB -0.385 29.306 29.700 -0.015 0.000 0.746 102 E HN 0.486 nan 8.360 nan 0.000 0.466 103 L N 0.463 121.639 121.223 -0.080 0.000 2.179 103 L HA -0.090 4.250 4.340 0.000 0.000 0.208 103 L C 2.587 179.341 176.870 -0.194 0.000 1.096 103 L CA 0.993 55.741 54.840 -0.153 0.000 0.779 103 L CB -0.224 41.705 42.059 -0.217 0.000 0.922 103 L HN 0.137 nan 8.230 nan 0.000 0.443 104 Q N -0.334 119.396 119.800 -0.117 0.000 2.311 104 Q HA -0.113 4.228 4.340 0.000 0.000 0.203 104 Q C 1.944 178.062 176.000 0.196 0.000 0.954 104 Q CA 0.780 56.604 55.803 0.035 0.000 0.885 104 Q CB 0.154 28.936 28.738 0.073 0.000 0.963 104 Q HN 0.276 nan 8.270 nan 0.000 0.471 105 R N -0.438 120.119 120.500 0.095 0.000 2.299 105 R HA 0.102 4.442 4.340 0.000 0.000 0.197 105 R C 0.211 176.567 176.300 0.094 0.000 0.971 105 R CA 0.217 56.370 56.100 0.090 0.000 1.030 105 R CB 0.197 30.523 30.300 0.044 0.000 0.932 105 R HN 0.143 nan 8.270 nan 0.000 0.477 106 M N 1.421 121.086 119.600 0.109 0.000 2.284 106 M HA -0.058 4.422 4.480 0.000 0.000 0.351 106 M C 1.438 177.818 176.300 0.134 0.000 1.443 106 M CA 0.783 56.142 55.300 0.099 0.000 1.031 106 M CB 0.566 33.228 32.600 0.104 0.000 1.893 106 M HN 0.259 nan 8.290 nan 0.000 0.456 107 T N 0.429 115.017 114.554 0.057 0.000 2.788 107 T HA -0.218 4.132 4.350 0.000 0.000 0.268 107 T C 1.472 176.219 174.700 0.078 0.000 1.044 107 T CA 1.293 63.421 62.100 0.047 0.000 1.139 107 T CB -0.063 68.806 68.868 0.001 0.000 0.867 107 T HN 0.593 nan 8.240 nan 0.000 0.454 108 Q N -0.070 119.792 119.800 0.102 0.000 2.170 108 Q HA 0.069 4.409 4.340 0.000 0.000 0.203 108 Q C 1.745 177.901 176.000 0.260 0.000 0.976 108 Q CA 1.261 57.173 55.803 0.182 0.000 0.858 108 Q CB -0.607 28.291 28.738 0.268 0.000 0.907 108 Q HN 0.674 nan 8.270 nan 0.000 0.433 109 F N 0.513 120.534 119.950 0.120 0.000 2.163 109 F HA -0.055 4.473 4.527 0.000 0.000 0.297 109 F C 1.588 177.442 175.800 0.090 0.000 1.094 109 F CA 1.377 59.450 58.000 0.121 0.000 1.290 109 F CB -0.049 38.994 39.000 0.072 0.000 1.017 109 F HN -0.070 nan 8.300 nan 0.000 0.483 110 K N 0.262 120.608 120.400 -0.089 0.000 2.009 110 K HA -0.120 4.200 4.320 0.000 0.000 0.210 110 K C 2.181 178.686 176.600 -0.159 0.000 1.049 110 K CA 1.467 57.636 56.287 -0.197 0.000 0.929 110 K CB -0.679 31.800 32.500 -0.036 0.000 0.714 110 K HN 0.303 nan 8.250 nan 0.000 0.440 111 A N 0.987 123.776 122.820 -0.052 0.000 2.216 111 A HA -0.127 4.193 4.320 0.000 0.000 0.214 111 A C 1.881 179.453 177.584 -0.020 0.000 1.160 111 A CA 1.281 53.304 52.037 -0.024 0.000 0.725 111 A CB -0.132 18.877 19.000 0.015 0.000 0.784 111 A HN 0.191 nan 8.150 nan 0.000 0.472 112 K N 0.067 120.445 120.400 -0.036 0.000 2.313 112 K HA 0.041 4.361 4.320 0.000 0.000 0.197 112 K C 1.856 178.413 176.600 -0.071 0.000 1.061 112 K CA 0.822 57.111 56.287 0.003 0.000 0.980 112 K CB 0.053 32.626 32.500 0.121 0.000 0.888 112 K HN 0.478 nan 8.250 nan 0.000 0.502 113 K N -0.429 119.816 120.400 -0.257 0.000 2.439 113 K HA 0.077 4.397 4.320 0.000 0.000 0.197 113 K C 1.311 177.812 176.600 -0.165 0.000 1.041 113 K CA 1.136 57.246 56.287 -0.295 0.000 0.970 113 K CB 0.304 32.383 32.500 -0.703 0.000 0.773 113 K HN 0.034 nan 8.250 nan 0.000 0.479 114 A N 1.319 124.059 122.820 -0.132 0.000 2.267 114 A HA 0.086 4.406 4.320 0.000 0.000 0.213 114 A C 1.036 178.599 177.584 -0.035 0.000 1.192 114 A CA -0.061 51.931 52.037 -0.074 0.000 0.851 114 A CB 0.028 18.988 19.000 -0.067 0.000 0.881 114 A HN 0.371 nan 8.150 nan 0.000 0.494 115 E N 0.548 120.733 120.200 -0.026 0.000 2.403 115 E HA 0.037 4.387 4.350 0.000 0.000 0.188 115 E C -0.199 176.406 176.600 0.008 0.000 1.056 115 E CA 0.002 56.402 56.400 0.000 0.000 0.892 115 E CB 0.072 29.781 29.700 0.015 0.000 1.049 115 E HN 0.807 nan 8.360 nan 0.000 0.465 116 Q N -0.950 118.851 119.800 0.001 0.000 2.501 116 Q HA 0.367 4.707 4.340 0.000 0.000 0.288 116 Q C -0.445 175.561 176.000 0.010 0.000 1.051 116 Q CA -0.901 54.909 55.803 0.012 0.000 0.788 116 Q CB 0.749 29.501 28.738 0.023 0.000 1.469 116 Q HN -0.222 nan 8.270 nan 0.000 0.416 117 T N 1.547 116.110 114.554 0.015 0.000 2.906 117 T HA 0.063 4.414 4.350 0.000 0.000 0.329 117 T C -0.037 174.672 174.700 0.015 0.000 1.091 117 T CA 0.272 62.381 62.100 0.014 0.000 1.127 117 T CB 0.158 69.036 68.868 0.016 0.000 1.035 117 T HN 0.303 nan 8.240 nan 0.000 0.547 118 R N 1.931 122.439 120.500 0.013 0.000 2.540 118 R HA 0.342 4.682 4.340 0.000 0.000 0.287 118 R C 0.501 176.810 176.300 0.015 0.000 0.980 118 R CA -0.875 55.233 56.100 0.014 0.000 0.966 118 R CB 0.758 31.065 30.300 0.011 0.000 1.106 118 R HN 0.569 nan 8.270 nan 0.000 0.480 119 N N 1.879 120.590 118.700 0.018 0.000 2.294 119 N HA 0.050 4.790 4.740 0.000 0.000 0.248 119 N C -1.729 173.789 175.510 0.014 0.000 1.300 119 N CA -1.097 51.963 53.050 0.017 0.000 0.925 119 N CB 0.181 38.681 38.487 0.020 0.000 1.188 119 N HN 0.309 nan 8.380 nan 0.000 0.512 120 P HA -0.058 nan 4.420 nan 0.000 0.218 120 P C 0.589 177.896 177.300 0.011 0.000 1.149 120 P CA 1.156 64.263 63.100 0.011 0.000 0.817 120 P CB 0.109 31.815 31.700 0.010 0.000 0.785 121 N N -1.272 117.436 118.700 0.013 0.000 2.521 121 N HA -0.014 4.726 4.740 0.000 0.000 0.188 121 N C 1.426 176.944 175.510 0.013 0.000 1.146 121 N CA 1.285 54.342 53.050 0.013 0.000 0.893 121 N CB -0.402 38.093 38.487 0.014 0.000 0.975 121 N HN 0.215 nan 8.380 nan 0.000 0.451 122 G N 0.574 109.382 108.800 0.013 0.000 2.234 122 G HA2 -0.308 3.653 3.960 0.000 0.000 0.235 122 G HA3 -0.308 3.653 3.960 0.000 0.000 0.235 122 G C 0.347 175.255 174.900 0.014 0.000 0.997 122 G CA 0.402 45.509 45.100 0.012 0.000 0.623 122 G HN 0.663 nan 8.290 nan 0.000 0.514 123 T N 0.121 114.685 114.554 0.017 0.000 2.898 123 T HA 0.608 4.958 4.350 0.000 0.000 0.301 123 T C 0.719 175.432 174.700 0.022 0.000 1.049 123 T CA -0.444 61.669 62.100 0.021 0.000 1.095 123 T CB 1.606 70.489 68.868 0.026 0.000 0.976 123 T HN 0.533 nan 8.240 nan 0.000 0.539 124 L N 2.340 123.577 121.223 0.024 0.000 2.380 124 L HA 0.269 4.609 4.340 0.000 0.000 0.273 124 L C 0.778 177.671 176.870 0.038 0.000 1.138 124 L CA -0.523 54.331 54.840 0.024 0.000 0.832 124 L CB 0.430 42.497 42.059 0.014 0.000 1.124 124 L HN 0.760 nan 8.230 nan 0.000 0.454 125 N N 4.095 122.817 118.700 0.037 0.000 2.558 125 N HA 0.279 5.020 4.740 0.000 0.000 0.233 125 N C -1.068 174.480 175.510 0.063 0.000 1.038 125 N CA -0.356 52.723 53.050 0.048 0.000 0.934 125 N CB 0.381 38.892 38.487 0.039 0.000 1.175 125 N HN 0.273 nan 8.380 nan 0.000 0.512 126 I N 4.647 125.268 120.570 0.086 0.000 2.354 126 I HA 0.351 4.522 4.170 0.000 0.000 0.286 126 I C -1.934 174.264 176.117 0.135 0.000 1.007 126 I CA -2.485 58.889 61.300 0.123 0.000 1.167 126 I CB 0.729 38.835 38.000 0.176 0.000 1.320 126 I HN 0.373 nan 8.210 nan 0.000 0.458 127 P HA 0.103 nan 4.420 nan 0.000 0.265 127 P C 0.865 178.252 177.300 0.144 0.000 1.193 127 P CA 0.052 63.225 63.100 0.122 0.000 0.765 127 P CB 0.668 32.438 31.700 0.117 0.000 0.823 128 T N 2.004 116.626 114.554 0.114 0.000 2.849 128 T HA -0.125 4.225 4.350 0.000 0.000 0.270 128 T C 1.997 176.763 174.700 0.110 0.000 1.066 128 T CA 1.823 63.983 62.100 0.100 0.000 1.130 128 T CB -0.616 68.295 68.868 0.071 0.000 0.864 128 T HN 0.668 nan 8.240 nan 0.000 0.481 129 G N 0.962 109.837 108.800 0.126 0.000 2.470 129 G HA2 -0.091 3.869 3.960 0.000 0.000 0.220 129 G HA3 -0.091 3.869 3.960 0.000 0.000 0.220 129 G C 1.319 176.380 174.900 0.269 0.000 1.121 129 G CA 0.279 45.467 45.100 0.147 0.000 0.766 129 G HN 0.360 nan 8.290 nan 0.000 0.553 130 L N -0.019 121.379 121.223 0.292 0.000 2.217 130 L HA 0.221 4.561 4.340 0.000 0.000 0.211 130 L C 2.547 179.691 176.870 0.458 0.000 1.107 130 L CA 0.849 55.973 54.840 0.473 0.000 0.783 130 L CB -0.356 41.957 42.059 0.424 0.000 0.919 130 L HN 0.204 nan 8.230 nan 0.000 0.442 131 L N -1.179 120.121 121.223 0.128 0.000 2.162 131 L HA -0.107 4.233 4.340 0.000 0.000 0.205 131 L C 2.256 178.977 176.870 -0.248 0.000 1.086 131 L CA 1.510 56.134 54.840 -0.359 0.000 0.778 131 L CB -0.177 41.638 42.059 -0.408 0.000 0.928 131 L HN 0.470 nan 8.230 nan 0.000 0.446 132 T N -3.663 110.851 114.554 -0.066 0.000 3.054 132 T HA -0.153 4.197 4.350 0.000 0.000 0.259 132 T C 1.836 176.523 174.700 -0.020 0.000 1.092 132 T CA 0.573 62.637 62.100 -0.060 0.000 1.121 132 T CB -0.622 68.237 68.868 -0.015 0.000 0.912 132 T HN 0.511 nan 8.240 nan 0.000 0.489 133 Y N 2.597 122.903 120.300 0.009 0.000 2.298 133 Y HA 0.078 4.629 4.550 0.000 0.000 0.287 133 Y C -0.966 174.977 175.900 0.071 0.000 1.164 133 Y CA 0.583 58.712 58.100 0.049 0.000 1.229 133 Y CB -2.172 36.376 38.460 0.147 0.000 0.977 133 Y HN 0.240 nan 8.280 nan 0.000 0.538 134 P HA -0.033 nan 4.420 nan 0.000 0.230 134 P C 1.122 178.349 177.300 -0.121 0.000 1.158 134 P CA 1.817 64.669 63.100 -0.414 0.000 0.769 134 P CB 0.018 31.461 31.700 -0.429 0.000 0.807 135 A N -0.273 122.508 122.820 -0.064 0.000 1.984 135 A HA 0.032 4.352 4.320 0.000 0.000 0.214 135 A C 2.199 179.806 177.584 0.039 0.000 1.173 135 A CA 0.298 52.328 52.037 -0.013 0.000 0.673 135 A CB -1.267 17.712 19.000 -0.036 0.000 0.830 135 A HN 0.107 nan 8.150 nan 0.000 0.453 136 L N -0.945 120.323 121.223 0.075 0.000 2.056 136 L HA -0.163 4.177 4.340 0.000 0.000 0.207 136 L C 2.640 179.645 176.870 0.226 0.000 1.078 136 L CA 1.933 56.838 54.840 0.109 0.000 0.749 136 L CB -0.246 41.823 42.059 0.016 0.000 0.901 136 L HN 0.574 nan 8.230 nan 0.000 0.433 137 M N -0.700 119.076 119.600 0.293 0.000 2.065 137 M HA -0.235 4.246 4.480 0.000 0.000 0.259 137 M C 2.301 178.706 176.300 0.175 0.000 1.069 137 M CA 2.142 57.594 55.300 0.253 0.000 1.110 137 M CB -0.166 32.475 32.600 0.068 0.000 1.328 137 M HN 0.315 nan 8.290 nan 0.000 0.405 138 A N 0.034 122.921 122.820 0.111 0.000 1.917 138 A HA -0.146 4.174 4.320 0.000 0.000 0.219 138 A C 2.256 179.889 177.584 0.082 0.000 1.182 138 A CA 2.098 54.194 52.037 0.098 0.000 0.633 138 A CB -1.783 17.262 19.000 0.076 0.000 0.819 138 A HN 0.671 nan 8.150 nan 0.000 0.448 139 G N -0.453 108.382 108.800 0.058 0.000 2.402 139 G HA2 -0.199 3.762 3.960 0.000 0.000 0.216 139 G HA3 -0.199 3.762 3.960 0.000 0.000 0.216 139 G C 1.130 176.010 174.900 -0.032 0.000 1.162 139 G CA 1.089 46.173 45.100 -0.027 0.000 0.777 139 G HN 0.490 nan 8.290 nan 0.000 0.539 140 D N 0.798 121.275 120.400 0.127 0.000 2.149 140 D HA -0.106 4.535 4.640 0.000 0.000 0.198 140 D C 2.507 178.961 176.300 0.257 0.000 0.990 140 D CA 0.677 54.821 54.000 0.240 0.000 0.839 140 D CB -0.072 40.969 40.800 0.403 0.000 0.948 140 D HN 0.397 nan 8.370 nan 0.000 0.460 141 I N 0.468 121.166 120.570 0.214 0.000 2.110 141 I HA -0.229 3.942 4.170 0.000 0.000 0.236 141 I C 2.066 178.248 176.117 0.109 0.000 1.068 141 I CA 0.489 61.913 61.300 0.205 0.000 1.333 141 I CB -0.218 37.885 38.000 0.172 0.000 1.054 141 I HN -0.039 nan 8.210 nan 0.000 0.402 142 L N 0.505 121.743 121.223 0.025 0.000 2.349 142 L HA -0.169 4.171 4.340 0.000 0.000 0.220 142 L C 2.304 179.014 176.870 -0.267 0.000 1.130 142 L CA 1.529 56.336 54.840 -0.055 0.000 0.791 142 L CB -1.261 40.793 42.059 -0.008 0.000 0.918 142 L HN 0.312 nan 8.230 nan 0.000 0.444 143 L N -2.110 118.868 121.223 -0.408 0.000 2.201 143 L HA -0.221 4.119 4.340 0.000 0.000 0.212 143 L C 1.553 177.872 176.870 -0.918 0.000 1.105 143 L CA 1.075 55.451 54.840 -0.774 0.000 0.775 143 L CB -0.114 41.318 42.059 -1.045 0.000 0.913 143 L HN 0.276 nan 8.230 nan 0.000 0.440 144 Y N -1.866 118.266 120.300 -0.281 0.000 2.467 144 Y HA 0.137 4.687 4.550 0.000 0.000 0.250 144 Y C 0.661 176.464 175.900 -0.161 0.000 1.155 144 Y CA -0.838 57.065 58.100 -0.329 0.000 1.249 144 Y CB 0.214 38.372 38.460 -0.503 0.000 1.146 144 Y HN 0.036 nan 8.280 nan 0.000 0.524 145 Q N 0.622 120.411 119.800 -0.019 0.000 2.416 145 Q HA -0.194 4.147 4.340 0.000 0.000 0.319 145 Q C -2.505 173.549 176.000 0.089 0.000 1.318 145 Q CA 0.512 56.340 55.803 0.042 0.000 0.915 145 Q CB -1.479 27.277 28.738 0.031 0.000 1.184 145 Q HN 0.369 nan 8.270 nan 0.000 0.444 146 P HA 0.078 nan 4.420 nan 0.000 0.274 146 P C 0.422 177.789 177.300 0.112 0.000 1.237 146 P CA -0.248 62.937 63.100 0.141 0.000 0.793 146 P CB 0.814 32.615 31.700 0.169 0.000 0.977 147 D N 0.284 120.745 120.400 0.102 0.000 2.137 147 D HA 0.009 4.649 4.640 0.000 0.000 0.202 147 D C 0.920 177.264 176.300 0.073 0.000 0.970 147 D CA 1.412 55.459 54.000 0.079 0.000 0.837 147 D CB 0.141 40.981 40.800 0.066 0.000 0.981 147 D HN 0.378 nan 8.370 nan 0.000 0.475 148 I N -1.783 118.828 120.570 0.068 0.000 3.002 148 I HA 0.470 4.641 4.170 0.000 0.000 0.310 148 I C -0.952 175.197 176.117 0.052 0.000 1.087 148 I CA -1.056 60.272 61.300 0.045 0.000 1.017 148 I CB 2.123 40.127 38.000 0.006 0.000 1.226 148 I HN -0.363 nan 8.210 nan 0.000 0.443 149 V N 4.647 124.575 119.914 0.023 0.000 2.385 149 V HA 0.339 4.460 4.120 0.000 0.000 0.277 149 V C -2.456 173.596 176.094 -0.069 0.000 1.012 149 V CA -1.041 61.276 62.300 0.029 0.000 0.832 149 V CB 1.478 33.358 31.823 0.095 0.000 1.028 149 V HN 0.652 nan 8.190 nan 0.000 0.436 150 P HA 0.329 nan 4.420 nan 0.000 0.276 150 P C -0.601 176.616 177.300 -0.138 0.000 1.264 150 P CA 0.250 63.259 63.100 -0.151 0.000 0.769 150 P CB 1.575 33.206 31.700 -0.115 0.000 0.840 151 V N 0.915 120.715 119.914 -0.190 0.000 3.202 151 V HA 0.870 4.990 4.120 0.000 0.000 0.306 151 V C 0.210 176.275 176.094 -0.048 0.000 1.283 151 V CA -1.116 61.137 62.300 -0.078 0.000 1.065 151 V CB 1.257 33.109 31.823 0.049 0.000 1.079 151 V HN 0.534 nan 8.190 nan 0.000 0.448 152 G N -0.069 108.760 108.800 0.050 0.000 2.599 152 G HA2 0.310 4.271 3.960 0.000 0.000 0.264 152 G HA3 0.310 4.271 3.960 0.000 0.000 0.264 152 G C 0.448 175.480 174.900 0.219 0.000 1.200 152 G CA 0.307 45.462 45.100 0.092 0.000 0.896 152 G HN 1.113 nan 8.290 nan 0.000 0.536 153 N N 0.491 119.313 118.700 0.203 0.000 2.061 153 N HA -0.215 4.525 4.740 0.000 0.000 0.193 153 N C 1.926 177.515 175.510 0.132 0.000 1.030 153 N CA 2.161 55.349 53.050 0.230 0.000 0.856 153 N CB -0.099 38.465 38.487 0.128 0.000 1.023 153 N HN 0.617 nan 8.380 nan 0.000 0.424 154 D N -0.784 119.672 120.400 0.093 0.000 2.315 154 D HA -0.193 4.447 4.640 0.000 0.000 0.211 154 D C 0.617 176.924 176.300 0.012 0.000 0.977 154 D CA 0.882 54.907 54.000 0.041 0.000 0.894 154 D CB -0.270 40.569 40.800 0.064 0.000 0.910 154 D HN 0.415 nan 8.370 nan 0.000 0.490 155 Q N 0.199 120.063 119.800 0.107 0.000 2.246 155 Q HA 0.090 4.430 4.340 0.000 0.000 0.202 155 Q C 1.767 177.804 176.000 0.062 0.000 0.883 155 Q CA -0.037 55.851 55.803 0.142 0.000 0.952 155 Q CB 0.548 29.451 28.738 0.274 0.000 1.078 155 Q HN 0.507 nan 8.270 nan 0.000 0.493 156 K N 0.869 121.164 120.400 -0.175 0.000 2.026 156 K HA -0.146 4.175 4.320 0.000 0.000 0.208 156 K C 1.773 178.190 176.600 -0.305 0.000 1.048 156 K CA 1.123 57.082 56.287 -0.547 0.000 0.929 156 K CB 0.248 32.339 32.500 -0.683 0.000 0.713 156 K HN 0.130 nan 8.250 nan 0.000 0.439 157 Q N -0.364 119.286 119.800 -0.250 0.000 2.096 157 Q HA -0.212 4.129 4.340 0.000 0.000 0.204 157 Q C 1.956 177.920 176.000 -0.060 0.000 0.982 157 Q CA 1.973 57.671 55.803 -0.175 0.000 0.850 157 Q CB -0.178 28.437 28.738 -0.204 0.000 0.901 157 Q HN 0.627 nan 8.270 nan 0.000 0.422 158 H N -0.493 118.570 119.070 -0.012 0.000 2.353 158 H HA -0.116 4.440 4.556 0.000 0.000 0.300 158 H C 2.031 177.384 175.328 0.043 0.000 1.090 158 H CA 0.566 56.626 56.048 0.019 0.000 1.327 158 H CB 0.241 30.035 29.762 0.053 0.000 1.383 158 H HN 0.132 nan 8.280 nan 0.000 0.508 159 L N 1.204 122.533 121.223 0.178 0.000 2.083 159 L HA -0.153 4.188 4.340 0.000 0.000 0.209 159 L C 1.970 178.898 176.870 0.096 0.000 1.083 159 L CA 1.649 56.588 54.840 0.166 0.000 0.752 159 L CB -0.742 41.467 42.059 0.250 0.000 0.899 159 L HN 0.454 nan 8.230 nan 0.000 0.433 160 E N -0.468 119.750 120.200 0.029 0.000 2.047 160 E HA -0.232 4.118 4.350 0.000 0.000 0.191 160 E C 2.279 178.903 176.600 0.039 0.000 0.987 160 E CA 0.630 57.038 56.400 0.014 0.000 0.799 160 E CB -0.107 29.572 29.700 -0.034 0.000 0.752 160 E HN 0.352 nan 8.360 nan 0.000 0.449 161 L N 1.181 122.435 121.223 0.052 0.000 2.079 161 L HA -0.181 4.159 4.340 0.000 0.000 0.210 161 L C 2.176 179.086 176.870 0.067 0.000 1.081 161 L CA 1.430 56.303 54.840 0.054 0.000 0.752 161 L CB -0.395 41.704 42.059 0.066 0.000 0.896 161 L HN 0.221 nan 8.230 nan 0.000 0.433 162 T N -0.454 114.153 114.554 0.088 0.000 2.788 162 T HA -0.165 4.186 4.350 0.000 0.000 0.268 162 T C 1.870 176.628 174.700 0.096 0.000 1.044 162 T CA 1.185 63.344 62.100 0.098 0.000 1.139 162 T CB -0.126 68.814 68.868 0.120 0.000 0.867 162 T HN 0.420 nan 8.240 nan 0.000 0.454 163 R N 0.981 121.533 120.500 0.087 0.000 2.115 163 R HA -0.008 4.332 4.340 0.000 0.000 0.226 163 R C 1.978 178.318 176.300 0.067 0.000 1.100 163 R CA 1.132 57.280 56.100 0.080 0.000 0.980 163 R CB -0.222 30.121 30.300 0.072 0.000 0.875 163 R HN 0.347 nan 8.270 nan 0.000 0.445 164 D N 1.134 121.568 120.400 0.056 0.000 2.117 164 D HA -0.102 4.538 4.640 0.000 0.000 0.198 164 D C 2.020 178.354 176.300 0.057 0.000 0.982 164 D CA 0.990 55.017 54.000 0.045 0.000 0.828 164 D CB -0.090 40.730 40.800 0.033 0.000 0.967 164 D HN 0.169 nan 8.370 nan 0.000 0.464 165 L N 0.632 121.897 121.223 0.071 0.000 2.093 165 L HA -0.076 4.264 4.340 0.000 0.000 0.208 165 L C 2.534 179.474 176.870 0.117 0.000 1.085 165 L CA 0.905 55.800 54.840 0.092 0.000 0.755 165 L CB -0.416 41.700 42.059 0.096 0.000 0.904 165 L HN -0.028 nan 8.230 nan 0.000 0.435 166 A N -0.323 122.566 122.820 0.116 0.000 1.902 166 A HA -0.246 4.074 4.320 0.000 0.000 0.217 166 A C 2.227 179.868 177.584 0.095 0.000 1.181 166 A CA 1.541 53.655 52.037 0.128 0.000 0.623 166 A CB -0.438 18.635 19.000 0.122 0.000 0.818 166 A HN 0.451 nan 8.150 nan 0.000 0.443 167 Q N -1.280 118.564 119.800 0.072 0.000 2.119 167 Q HA -0.173 4.167 4.340 0.000 0.000 0.201 167 Q C 2.342 178.367 176.000 0.041 0.000 0.972 167 Q CA 1.515 57.347 55.803 0.049 0.000 0.847 167 Q CB -0.142 28.618 28.738 0.037 0.000 0.903 167 Q HN 0.645 nan 8.270 nan 0.000 0.433 168 R N 0.869 121.400 120.500 0.052 0.000 2.080 168 R HA -0.160 4.180 4.340 0.000 0.000 0.236 168 R C 2.040 178.381 176.300 0.070 0.000 1.137 168 R CA 1.491 57.617 56.100 0.043 0.000 0.943 168 R CB -0.327 30.008 30.300 0.057 0.000 0.846 168 R HN 0.160 nan 8.270 nan 0.000 0.431 169 I N 1.073 121.728 120.570 0.140 0.000 2.226 169 I HA -0.268 3.902 4.170 0.000 0.000 0.245 169 I C 2.484 178.698 176.117 0.163 0.000 1.100 169 I CA 1.649 63.092 61.300 0.240 0.000 1.374 169 I CB -1.372 36.736 38.000 0.180 0.000 1.057 169 I HN 0.491 nan 8.210 nan 0.000 0.413 170 Q N 1.151 120.991 119.800 0.067 0.000 2.084 170 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 170 Q C 2.322 178.320 176.000 -0.003 0.000 0.978 170 Q CA 1.886 57.703 55.803 0.024 0.000 0.844 170 Q CB 0.046 28.799 28.738 0.024 0.000 0.898 170 Q HN 0.377 nan 8.270 nan 0.000 0.426 171 K N 0.383 120.772 120.400 -0.018 0.000 2.002 171 K HA -0.201 4.119 4.320 0.000 0.000 0.209 171 K C 2.192 178.716 176.600 -0.126 0.000 1.048 171 K CA 1.670 57.922 56.287 -0.058 0.000 0.930 171 K CB -0.084 32.384 32.500 -0.054 0.000 0.714 171 K HN 0.042 nan 8.250 nan 0.000 0.438 172 K N -0.499 119.778 120.400 -0.206 0.000 2.031 172 K HA -0.096 4.224 4.320 0.000 0.000 0.205 172 K C 1.417 177.659 176.600 -0.597 0.000 1.049 172 K CA 1.432 57.443 56.287 -0.461 0.000 0.939 172 K CB 0.007 32.073 32.500 -0.723 0.000 0.717 172 K HN 0.100 nan 8.250 nan 0.000 0.438 173 F N 1.248 121.068 119.950 -0.218 0.000 2.727 173 F HA 0.231 4.758 4.527 0.000 0.000 0.302 173 F C 0.049 175.751 175.800 -0.163 0.000 1.097 173 F CA -0.314 57.541 58.000 -0.242 0.000 1.330 173 F CB 0.564 39.335 39.000 -0.382 0.000 1.084 173 F HN -0.140 nan 8.300 nan 0.000 0.578 174 K N 0.707 121.104 120.400 -0.006 0.000 3.077 174 K HA -0.206 4.114 4.320 0.000 0.000 0.264 174 K C -0.687 175.912 176.600 -0.002 0.000 1.008 174 K CA 0.197 56.476 56.287 -0.013 0.000 0.740 174 K CB -1.940 30.545 32.500 -0.025 0.000 1.273 174 K HN 0.221 nan 8.250 nan 0.000 0.477 175 L N 1.045 122.261 121.223 -0.012 0.000 2.276 175 L HA 0.197 4.538 4.340 0.000 0.000 0.286 175 L C 0.111 176.958 176.870 -0.038 0.000 1.061 175 L CA -0.219 54.583 54.840 -0.063 0.000 0.807 175 L CB 0.906 42.837 42.059 -0.213 0.000 1.177 175 L HN -0.017 nan 8.230 nan 0.000 0.429 176 K N 4.713 125.106 120.400 -0.010 0.000 2.382 176 K HA 0.391 4.712 4.320 0.000 0.000 0.286 176 K C -0.757 175.867 176.600 0.039 0.000 1.062 176 K CA 0.305 56.602 56.287 0.017 0.000 1.000 176 K CB 0.036 32.551 32.500 0.026 0.000 0.954 176 K HN 0.297 nan 8.250 nan 0.000 0.470 177 L N 1.431 122.683 121.223 0.047 0.000 2.257 177 L HA 0.563 4.903 4.340 0.000 0.000 0.257 177 L C -0.499 176.417 176.870 0.076 0.000 1.033 177 L CA -0.756 54.134 54.840 0.084 0.000 0.835 177 L CB 1.787 43.906 42.059 0.099 0.000 1.398 177 L HN 0.515 nan 8.230 nan 0.000 0.429 178 R N 1.219 121.773 120.500 0.089 0.000 2.476 178 R HA 0.577 4.918 4.340 0.000 0.000 0.305 178 R C -1.680 174.672 176.300 0.087 0.000 0.965 178 R CA -0.602 55.544 56.100 0.077 0.000 0.867 178 R CB 0.919 31.263 30.300 0.075 0.000 1.176 178 R HN 0.600 nan 8.270 nan 0.000 0.447 179 L N 6.521 127.791 121.223 0.078 0.000 2.418 179 L HA 0.294 4.634 4.340 0.000 0.000 0.274 179 L C -1.602 175.322 176.870 0.090 0.000 1.135 179 L CA -1.770 53.121 54.840 0.085 0.000 0.870 179 L CB 0.652 42.755 42.059 0.073 0.000 1.154 179 L HN 0.472 nan 8.230 nan 0.000 0.462 180 P HA 0.010 nan 4.420 nan 0.000 0.271 180 P C -1.162 176.209 177.300 0.117 0.000 1.216 180 P CA -0.382 62.784 63.100 0.111 0.000 0.776 180 P CB 1.072 32.847 31.700 0.125 0.000 0.881 181 Q N 2.918 122.782 119.800 0.108 0.000 2.257 181 Q HA 0.308 4.649 4.340 0.000 0.000 0.255 181 Q C -1.103 174.981 176.000 0.140 0.000 0.920 181 Q CA -0.877 54.997 55.803 0.120 0.000 0.927 181 Q CB 0.547 29.335 28.738 0.083 0.000 1.229 181 Q HN 0.382 nan 8.270 nan 0.000 0.433 182 F N 4.748 124.724 119.950 0.044 0.000 2.495 182 F HA 0.389 4.916 4.527 0.000 0.000 0.365 182 F C -1.329 174.488 175.800 0.029 0.000 1.090 182 F CA -0.025 57.999 58.000 0.040 0.000 1.235 182 F CB 0.683 39.705 39.000 0.036 0.000 1.119 182 F HN 0.287 nan 8.300 nan 0.000 0.562 183 V N 6.848 126.288 119.914 -0.790 0.000 2.569 183 V HA 0.308 4.429 4.120 0.000 0.000 0.301 183 V C -0.828 174.810 176.094 -0.760 0.000 1.044 183 V CA -0.663 61.268 62.300 -0.615 0.000 0.874 183 V CB 1.636 33.304 31.823 -0.259 0.000 1.002 183 V HN 0.838 nan 8.190 nan 0.000 0.424 184 Q N 3.429 122.870 119.800 -0.600 0.000 2.399 184 Q HA 0.526 4.866 4.340 0.000 0.000 0.276 184 Q C -0.574 175.336 176.000 -0.151 0.000 1.098 184 Q CA -0.877 54.721 55.803 -0.341 0.000 0.827 184 Q CB 2.138 30.776 28.738 -0.168 0.000 1.386 184 Q HN 0.594 nan 8.270 nan 0.000 0.443 185 N N 1.435 120.077 118.700 -0.097 0.000 2.475 185 N HA -0.056 4.684 4.740 0.000 0.000 0.267 185 N C 0.692 176.184 175.510 -0.029 0.000 1.169 185 N CA 0.269 53.282 53.050 -0.062 0.000 0.947 185 N CB 1.048 39.502 38.487 -0.055 0.000 1.061 185 N HN 0.864 nan 8.380 nan 0.000 0.466 186 K N 3.631 124.015 120.400 -0.028 0.000 2.089 186 K HA -0.196 4.124 4.320 0.000 0.000 0.210 186 K C 0.222 176.818 176.600 -0.006 0.000 1.048 186 K CA 1.671 57.950 56.287 -0.013 0.000 0.926 186 K CB 0.097 32.584 32.500 -0.022 0.000 0.714 186 K HN 0.480 nan 8.250 nan 0.000 0.448 187 D N 0.490 120.884 120.400 -0.010 0.000 2.369 187 D HA -0.065 4.575 4.640 0.000 0.000 0.231 187 D C 1.537 177.853 176.300 0.026 0.000 0.967 187 D CA 1.781 55.782 54.000 0.003 0.000 0.905 187 D CB 0.017 40.814 40.800 -0.004 0.000 1.044 187 D HN 0.492 nan 8.370 nan 0.000 0.487 188 T N 0.035 114.600 114.554 0.018 0.000 3.244 188 T HA 0.016 4.367 4.350 0.000 0.000 0.254 188 T C 0.941 175.656 174.700 0.025 0.000 1.024 188 T CA -0.290 61.827 62.100 0.027 0.000 0.920 188 T CB -0.771 68.110 68.868 0.022 0.000 1.042 188 T HN 0.011 nan 8.240 nan 0.000 0.572 189 N N 1.133 119.850 118.700 0.028 0.000 2.573 189 N HA -0.107 4.633 4.740 0.000 0.000 0.187 189 N C 0.798 176.344 175.510 0.060 0.000 1.107 189 N CA 0.333 53.408 53.050 0.041 0.000 0.918 189 N CB -0.057 38.468 38.487 0.062 0.000 0.966 189 N HN 0.451 nan 8.380 nan 0.000 0.448 190 R N 0.162 120.693 120.500 0.052 0.000 3.101 190 R HA 0.232 4.572 4.340 0.000 0.000 0.242 190 R C -1.571 174.751 176.300 0.037 0.000 1.831 190 R CA -0.582 55.548 56.100 0.051 0.000 1.321 190 R CB 0.007 30.335 30.300 0.048 0.000 1.512 190 R HN 0.040 nan 8.270 nan 0.000 0.568 191 I N 4.090 124.682 120.570 0.038 0.000 2.556 191 I HA 0.096 4.266 4.170 0.000 0.000 0.284 191 I C 0.750 176.856 176.117 -0.018 0.000 1.114 191 I CA 0.410 61.720 61.300 0.015 0.000 1.418 191 I CB 0.644 38.660 38.000 0.026 0.000 1.394 191 I HN 0.347 nan 8.210 nan 0.000 0.552 192 M N 4.257 123.838 119.600 -0.031 0.000 2.359 192 M HA 0.205 4.685 4.480 0.000 0.000 0.322 192 M C 0.159 176.416 176.300 -0.072 0.000 1.166 192 M CA -0.559 54.712 55.300 -0.047 0.000 1.067 192 M CB 0.388 32.962 32.600 -0.043 0.000 1.523 192 M HN 0.498 nan 8.290 nan 0.000 0.467 193 D N 1.504 121.862 120.400 -0.070 0.000 2.425 193 D HA 0.054 4.694 4.640 0.000 0.000 0.247 193 D C 0.836 177.107 176.300 -0.048 0.000 1.147 193 D CA 0.008 53.969 54.000 -0.065 0.000 0.879 193 D CB 0.944 41.727 40.800 -0.028 0.000 1.179 193 D HN 0.532 nan 8.370 nan 0.000 0.456 194 L N 3.819 125.019 121.223 -0.039 0.000 2.275 194 L HA -0.150 4.190 4.340 0.000 0.000 0.215 194 L C 1.962 178.853 176.870 0.035 0.000 1.119 194 L CA 0.611 55.437 54.840 -0.023 0.000 0.790 194 L CB -0.291 41.750 42.059 -0.030 0.000 0.919 194 L HN 0.489 nan 8.230 nan 0.000 0.443 195 F N 0.142 120.050 119.950 -0.071 0.000 2.317 195 F HA 0.060 4.587 4.527 0.000 0.000 0.290 195 F C 0.887 176.660 175.800 -0.045 0.000 1.075 195 F CA 0.428 58.396 58.000 -0.053 0.000 1.380 195 F CB 0.345 39.317 39.000 -0.046 0.000 1.093 195 F HN -0.086 nan 8.300 nan 0.000 0.524 196 D N 1.822 122.070 120.400 -0.254 0.000 2.404 196 D HA 0.260 4.900 4.640 0.000 0.000 0.267 196 D C -2.181 174.030 176.300 -0.147 0.000 1.194 196 D CA -2.614 51.195 54.000 -0.319 0.000 0.910 196 D CB 1.061 41.735 40.800 -0.210 0.000 1.090 196 D HN 0.036 nan 8.370 nan 0.000 0.511 197 P HA -0.077 nan 4.420 nan 0.000 0.236 197 P C 0.896 178.154 177.300 -0.070 0.000 1.172 197 P CA 0.668 63.711 63.100 -0.094 0.000 0.759 197 P CB -0.195 31.445 31.700 -0.100 0.000 0.843 198 T N -4.473 110.037 114.554 -0.073 0.000 3.107 198 T HA 0.149 4.499 4.350 0.000 0.000 0.249 198 T C 0.654 175.335 174.700 -0.032 0.000 1.096 198 T CA -0.065 62.006 62.100 -0.047 0.000 1.012 198 T CB 0.169 69.008 68.868 -0.049 0.000 0.977 198 T HN 0.041 nan 8.240 nan 0.000 0.527 199 K N 1.508 121.888 120.400 -0.034 0.000 2.395 199 K HA 0.428 4.748 4.320 0.000 0.000 0.247 199 K C -0.616 175.970 176.600 -0.023 0.000 0.973 199 K CA -0.961 55.315 56.287 -0.018 0.000 0.828 199 K CB 2.025 34.520 32.500 -0.009 0.000 1.272 199 K HN 0.325 nan 8.250 nan 0.000 0.439 200 K N 2.243 122.635 120.400 -0.014 0.000 2.126 200 K HA 0.199 4.519 4.320 0.000 0.000 0.257 200 K C 0.006 176.571 176.600 -0.060 0.000 1.007 200 K CA -0.616 55.658 56.287 -0.022 0.000 0.928 200 K CB 0.955 33.460 32.500 0.007 0.000 1.013 200 K HN 0.508 nan 8.250 nan 0.000 0.473 201 M N 2.406 121.934 119.600 -0.121 0.000 2.268 201 M HA 0.038 4.518 4.480 0.000 0.000 0.349 201 M C -1.158 174.945 176.300 -0.330 0.000 1.485 201 M CA 0.693 55.819 55.300 -0.291 0.000 1.094 201 M CB 0.398 32.730 32.600 -0.446 0.000 1.843 201 M HN 0.721 nan 8.290 nan 0.000 0.460 202 S N 3.966 119.545 115.700 -0.202 0.000 2.548 202 S HA 0.365 4.835 4.470 0.000 0.000 0.286 202 S C 0.411 175.092 174.600 0.136 0.000 1.098 202 S CA -0.969 57.249 58.200 0.029 0.000 0.930 202 S CB 2.177 65.416 63.200 0.064 0.000 1.070 202 S HN 0.717 nan 8.310 nan 0.000 0.480 203 K N 1.110 121.694 120.400 0.307 0.000 2.209 203 K HA -0.088 4.232 4.320 0.000 0.000 0.204 203 K C 1.924 178.640 176.600 0.192 0.000 1.048 203 K CA 1.526 57.999 56.287 0.309 0.000 0.940 203 K CB -0.168 32.462 32.500 0.216 0.000 0.729 203 K HN 0.667 nan 8.250 nan 0.000 0.451 204 S N 0.344 116.125 115.700 0.136 0.000 2.527 204 S HA 0.018 4.488 4.470 0.000 0.000 0.222 204 S C 0.779 175.429 174.600 0.084 0.000 0.985 204 S CA -0.264 57.995 58.200 0.097 0.000 0.921 204 S CB 0.001 63.248 63.200 0.078 0.000 0.772 204 S HN -0.042 nan 8.310 nan 0.000 0.529 205 S N 3.423 119.173 115.700 0.083 0.000 2.575 205 S HA 0.066 4.536 4.470 0.000 0.000 0.295 205 S C 1.543 176.183 174.600 0.067 0.000 1.267 205 S CA -0.257 57.981 58.200 0.063 0.000 1.074 205 S CB 0.774 64.000 63.200 0.042 0.000 0.829 205 S HN 0.684 nan 8.310 nan 0.000 0.497 206 K N 4.065 124.494 120.400 0.048 0.000 2.009 206 K HA -0.194 4.126 4.320 0.000 0.000 0.210 206 K C 0.554 177.165 176.600 0.018 0.000 1.049 206 K CA 1.205 57.512 56.287 0.033 0.000 0.929 206 K CB -0.382 32.130 32.500 0.021 0.000 0.714 206 K HN 0.607 nan 8.250 nan 0.000 0.440 207 N N 1.303 119.998 118.700 -0.009 0.000 2.420 207 N HA -0.032 4.708 4.740 0.000 0.000 0.262 207 N C 0.390 175.881 175.510 -0.032 0.000 1.144 207 N CA -0.189 52.819 53.050 -0.071 0.000 0.952 207 N CB 0.685 39.064 38.487 -0.181 0.000 1.081 207 N HN 0.251 nan 8.380 nan 0.000 0.480 208 Q N 1.881 121.674 119.800 -0.011 0.000 2.425 208 Q HA 0.034 4.374 4.340 0.000 0.000 0.204 208 Q C 0.529 176.493 176.000 -0.060 0.000 0.933 208 Q CA 0.265 56.085 55.803 0.029 0.000 0.939 208 Q CB 0.290 29.138 28.738 0.183 0.000 1.044 208 Q HN 0.672 nan 8.270 nan 0.000 0.513 209 N N 0.362 119.013 118.700 -0.081 0.000 2.512 209 N HA -0.060 4.680 4.740 0.000 0.000 0.183 209 N C 1.485 176.964 175.510 -0.052 0.000 1.073 209 N CA 0.930 53.935 53.050 -0.074 0.000 0.911 209 N CB 0.163 38.594 38.487 -0.093 0.000 0.964 209 N HN 0.275 nan 8.380 nan 0.000 0.447 210 G N -0.131 108.643 108.800 -0.043 0.000 2.838 210 G HA2 0.144 4.104 3.960 0.000 0.000 0.210 210 G HA3 0.144 4.104 3.960 0.000 0.000 0.210 210 G C 0.342 175.164 174.900 -0.130 0.000 1.153 210 G CA 0.084 45.180 45.100 -0.006 0.000 0.778 210 G HN 0.048 nan 8.290 nan 0.000 0.539 211 V N 2.320 122.084 119.914 -0.250 0.000 2.448 211 V HA 0.363 4.483 4.120 0.000 0.000 0.295 211 V C -0.621 175.142 176.094 -0.552 0.000 1.025 211 V CA -0.985 61.052 62.300 -0.438 0.000 0.859 211 V CB 2.056 33.530 31.823 -0.583 0.000 0.988 211 V HN 0.024 nan 8.190 nan 0.000 0.431 212 I N 5.305 125.658 120.570 -0.360 0.000 2.287 212 I HA 0.313 4.483 4.170 0.000 0.000 0.290 212 I C -0.238 175.773 176.117 -0.178 0.000 1.069 212 I CA -0.466 60.693 61.300 -0.236 0.000 1.237 212 I CB 0.169 38.108 38.000 -0.102 0.000 1.418 212 I HN 0.500 nan 8.210 nan 0.000 0.481 213 Y N 5.042 125.372 120.300 0.050 0.000 2.336 213 Y HA 0.088 4.638 4.550 0.000 0.000 0.331 213 Y C 1.267 177.181 175.900 0.024 0.000 1.211 213 Y CA -0.541 57.596 58.100 0.061 0.000 1.346 213 Y CB 0.620 39.105 38.460 0.041 0.000 1.271 213 Y HN 0.334 nan 8.280 nan 0.000 0.538 214 L N 1.561 122.895 121.223 0.185 0.000 2.265 214 L HA -0.148 4.192 4.340 0.000 0.000 0.215 214 L C 1.159 178.056 176.870 0.045 0.000 1.117 214 L CA 1.489 56.367 54.840 0.064 0.000 0.782 214 L CB -0.866 41.213 42.059 0.034 0.000 0.914 214 L HN 0.721 nan 8.230 nan 0.000 0.441 215 D N -3.056 117.392 120.400 0.081 0.000 2.525 215 D HA 0.073 4.713 4.640 0.000 0.000 0.229 215 D C -0.132 176.207 176.300 0.065 0.000 1.202 215 D CA -0.351 53.674 54.000 0.043 0.000 0.828 215 D CB -0.346 40.462 40.800 0.013 0.000 1.008 215 D HN -0.031 nan 8.370 nan 0.000 0.493 216 D N 2.186 122.645 120.400 0.098 0.000 2.264 216 D HA 0.227 4.867 4.640 0.000 0.000 0.250 216 D C -2.060 174.268 176.300 0.046 0.000 1.113 216 D CA -1.733 52.327 54.000 0.100 0.000 0.871 216 D CB 1.446 42.318 40.800 0.120 0.000 1.167 216 D HN 0.121 nan 8.370 nan 0.000 0.447 217 P HA 0.051 nan 4.420 nan 0.000 0.274 217 P C 0.620 177.928 177.300 0.014 0.000 1.237 217 P CA -0.344 62.767 63.100 0.019 0.000 0.793 217 P CB 1.128 32.838 31.700 0.017 0.000 0.977 218 K N 1.329 121.732 120.400 0.006 0.000 2.089 218 K HA -0.237 4.083 4.320 0.000 0.000 0.210 218 K C 1.321 177.924 176.600 0.005 0.000 1.048 218 K CA 1.840 58.128 56.287 0.002 0.000 0.926 218 K CB -0.680 31.820 32.500 -0.000 0.000 0.714 218 K HN 0.238 nan 8.250 nan 0.000 0.448 219 E N 1.080 121.285 120.200 0.007 0.000 2.153 219 E HA -0.112 4.238 4.350 0.000 0.000 0.194 219 E C 2.052 178.657 176.600 0.009 0.000 0.988 219 E CA 1.237 57.641 56.400 0.007 0.000 0.811 219 E CB -0.121 29.584 29.700 0.008 0.000 0.746 219 E HN 0.165 nan 8.360 nan 0.000 0.466 220 V N 0.009 119.931 119.914 0.014 0.000 2.379 220 V HA -0.189 3.932 4.120 0.000 0.000 0.245 220 V C 2.171 178.269 176.094 0.008 0.000 1.044 220 V CA 1.114 63.424 62.300 0.017 0.000 1.036 220 V CB -0.330 31.515 31.823 0.036 0.000 0.664 220 V HN 0.142 nan 8.190 nan 0.000 0.453 221 V N -0.120 119.797 119.914 0.005 0.000 2.332 221 V HA -0.238 3.882 4.120 0.000 0.000 0.248 221 V C 2.451 178.540 176.094 -0.008 0.000 1.055 221 V CA 1.914 64.210 62.300 -0.007 0.000 1.038 221 V CB -0.498 31.319 31.823 -0.009 0.000 0.651 221 V HN 0.402 nan 8.190 nan 0.000 0.450 222 V N -0.131 119.781 119.914 -0.002 0.000 2.255 222 V HA -0.317 3.803 4.120 0.000 0.000 0.247 222 V C 2.459 178.554 176.094 0.001 0.000 1.051 222 V CA 2.506 64.806 62.300 0.001 0.000 1.018 222 V CB -0.645 31.181 31.823 0.005 0.000 0.641 222 V HN 0.555 nan 8.190 nan 0.000 0.445 223 K N 0.056 120.456 120.400 0.001 0.000 2.026 223 K HA -0.216 4.104 4.320 0.000 0.000 0.208 223 K C 2.267 178.865 176.600 -0.002 0.000 1.048 223 K CA 1.633 57.920 56.287 0.001 0.000 0.929 223 K CB -0.129 32.371 32.500 0.001 0.000 0.713 223 K HN 0.403 nan 8.250 nan 0.000 0.439 224 K N 0.379 120.774 120.400 -0.009 0.000 2.063 224 K HA -0.128 4.192 4.320 0.000 0.000 0.208 224 K C 2.146 178.738 176.600 -0.014 0.000 1.048 224 K CA 1.647 57.924 56.287 -0.017 0.000 0.928 224 K CB -0.142 32.336 32.500 -0.036 0.000 0.713 224 K HN 0.205 nan 8.250 nan 0.000 0.442 225 I N 0.323 120.883 120.570 -0.017 0.000 2.286 225 I HA -0.202 3.968 4.170 0.000 0.000 0.245 225 I C 2.502 178.612 176.117 -0.011 0.000 1.104 225 I CA 0.740 62.027 61.300 -0.021 0.000 1.397 225 I CB -0.091 37.894 38.000 -0.024 0.000 1.072 225 I HN 0.049 nan 8.210 nan 0.000 0.417 226 R N 1.271 121.771 120.500 -0.001 0.000 2.159 226 R HA -0.183 4.157 4.340 0.000 0.000 0.237 226 R C 1.868 178.176 176.300 0.014 0.000 1.131 226 R CA 1.533 57.638 56.100 0.009 0.000 0.982 226 R CB -0.124 30.183 30.300 0.012 0.000 0.868 226 R HN 0.447 nan 8.270 nan 0.000 0.453 227 Q N -0.426 119.384 119.800 0.016 0.000 2.319 227 Q HA 0.300 4.641 4.340 0.000 0.000 0.202 227 Q C -0.172 175.855 176.000 0.045 0.000 0.896 227 Q CA 0.109 55.932 55.803 0.034 0.000 0.942 227 Q CB 0.806 29.566 28.738 0.038 0.000 1.083 227 Q HN 0.292 nan 8.270 nan 0.000 0.510 228 A N 2.163 124.992 122.820 0.015 0.000 2.566 228 A HA 0.093 4.413 4.320 0.000 0.000 0.245 228 A C 0.640 178.214 177.584 -0.018 0.000 1.056 228 A CA 0.055 52.089 52.037 -0.004 0.000 0.757 228 A CB -0.132 18.839 19.000 -0.047 0.000 0.979 228 A HN 0.325 nan 8.150 nan 0.000 0.508 229 T N 1.643 116.180 114.554 -0.028 0.000 2.888 229 T HA 0.416 4.767 4.350 0.000 0.000 0.301 229 T C 0.847 175.491 174.700 -0.093 0.000 1.001 229 T CA 0.175 62.236 62.100 -0.066 0.000 1.147 229 T CB 0.555 69.331 68.868 -0.154 0.000 0.931 229 T HN 1.039 nan 8.240 nan 0.000 0.541 230 T N 1.125 115.639 114.554 -0.066 0.000 1.878 230 T HA 0.626 4.977 4.350 0.000 0.000 0.182 230 T C -0.512 174.176 174.700 -0.020 0.000 0.686 230 T CA 0.322 62.365 62.100 -0.095 0.000 1.483 230 T CB 0.097 68.917 68.868 -0.080 0.000 3.294 230 T HN 0.874 nan 8.240 nan 0.000 0.405 231 D N -0.631 119.833 120.400 0.106 0.000 2.738 231 D HA 0.359 4.999 4.640 0.000 0.000 0.308 231 D C -0.805 175.497 176.300 0.004 0.000 1.311 231 D CA -0.265 53.748 54.000 0.022 0.000 0.799 231 D CB 0.504 41.353 40.800 0.082 0.000 1.332 231 D HN 0.524 nan 8.370 nan 0.000 0.441 232 S N -1.098 114.418 115.700 -0.307 0.000 2.526 232 S HA 0.299 4.769 4.470 0.000 0.000 0.245 232 S C -0.326 174.069 174.600 -0.342 0.000 1.103 232 S CA -0.631 57.392 58.200 -0.295 0.000 1.095 232 S CB -0.793 62.237 63.200 -0.284 0.000 0.826 232 S HN 0.362 nan 8.310 nan 0.000 0.468 233 F N 1.885 121.854 119.950 0.032 0.000 2.731 233 F HA 0.416 4.943 4.527 0.000 0.000 0.298 233 F C 1.310 177.088 175.800 -0.037 0.000 1.106 233 F CA -1.152 56.859 58.000 0.017 0.000 1.329 233 F CB -0.439 38.599 39.000 0.062 0.000 1.100 233 F HN 0.359 nan 8.300 nan 0.000 0.592 234 N N 1.991 120.664 118.700 -0.045 0.000 2.678 234 N HA -0.266 4.474 4.740 0.000 0.000 0.268 234 N C -0.517 174.958 175.510 -0.059 0.000 1.010 234 N CA 0.523 53.326 53.050 -0.412 0.000 0.784 234 N CB -0.621 37.663 38.487 -0.339 0.000 0.905 234 N HN 0.294 nan 8.380 nan 0.000 0.552 235 K N 2.223 122.774 120.400 0.251 0.000 2.656 235 K HA 0.416 4.736 4.320 0.000 0.000 0.253 235 K C -0.645 176.136 176.600 0.302 0.000 1.002 235 K CA -0.435 55.993 56.287 0.235 0.000 0.880 235 K CB 0.823 33.412 32.500 0.149 0.000 1.232 235 K HN 0.233 nan 8.250 nan 0.000 0.456 236 I N 6.193 126.912 120.570 0.249 0.000 2.322 236 I HA 0.397 4.567 4.170 0.000 0.000 0.292 236 I C 0.220 176.353 176.117 0.027 0.000 1.060 236 I CA -0.021 61.329 61.300 0.084 0.000 1.309 236 I CB 0.240 38.277 38.000 0.063 0.000 1.415 236 I HN 0.604 nan 8.210 nan 0.000 0.492 237 R N 4.241 124.697 120.500 -0.074 0.000 2.752 237 R HA 0.435 4.775 4.340 0.000 0.000 0.277 237 R C -1.771 174.439 176.300 -0.151 0.000 1.024 237 R CA -0.949 55.134 56.100 -0.030 0.000 0.866 237 R CB 0.798 31.139 30.300 0.069 0.000 1.278 237 R HN 0.071 nan 8.270 nan 0.000 0.473 238 F N 0.889 120.842 119.950 0.005 0.000 2.404 238 F HA 0.568 5.095 4.527 0.000 0.000 0.359 238 F C 0.365 176.157 175.800 -0.014 0.000 1.134 238 F CA -0.009 57.985 58.000 -0.009 0.000 1.160 238 F CB 1.848 40.847 39.000 -0.001 0.000 1.186 238 F HN 0.752 nan 8.300 nan 0.000 0.526 239 A N 2.126 124.996 122.820 0.084 0.000 3.409 239 A HA 0.362 4.682 4.320 0.000 0.000 0.282 239 A C 1.173 178.772 177.584 0.025 0.000 1.064 239 A CA 0.028 52.093 52.037 0.046 0.000 0.889 239 A CB -0.298 18.703 19.000 0.002 0.000 1.251 239 A HN 0.701 nan 8.150 nan 0.000 0.538 240 S N 1.466 117.195 115.700 0.049 0.000 2.393 240 S HA -0.313 4.157 4.470 0.000 0.000 0.235 240 S C 1.864 176.471 174.600 0.012 0.000 1.061 240 S CA 1.742 59.960 58.200 0.029 0.000 1.129 240 S CB -0.391 62.834 63.200 0.041 0.000 1.011 240 S HN 0.516 nan 8.310 nan 0.000 0.436 241 K N 1.294 121.701 120.400 0.011 0.000 2.063 241 K HA -0.070 4.251 4.320 0.000 0.000 0.208 241 K C 2.654 179.254 176.600 0.000 0.000 1.048 241 K CA 2.010 58.299 56.287 0.003 0.000 0.928 241 K CB -1.293 31.207 32.500 -0.001 0.000 0.713 241 K HN 0.881 nan 8.250 nan 0.000 0.442 242 T N -2.414 112.135 114.554 -0.010 0.000 3.023 242 T HA 0.099 4.449 4.350 0.000 0.000 0.249 242 T C 0.906 175.633 174.700 0.044 0.000 1.050 242 T CA -0.118 61.975 62.100 -0.011 0.000 1.088 242 T CB 0.270 69.076 68.868 -0.103 0.000 0.946 242 T HN 0.090 nan 8.240 nan 0.000 0.480 243 Q N 1.643 121.458 119.800 0.025 0.000 3.075 243 Q HA 0.268 4.609 4.340 0.000 0.000 0.318 243 Q C -2.133 173.853 176.000 -0.023 0.000 0.907 243 Q CA -2.100 53.729 55.803 0.043 0.000 0.882 243 Q CB 1.931 30.694 28.738 0.043 0.000 1.386 243 Q HN 0.276 nan 8.270 nan 0.000 0.408 244 P HA -0.262 nan 4.420 nan 0.000 0.215 244 P C 1.262 178.513 177.300 -0.082 0.000 1.157 244 P CA 1.879 64.953 63.100 -0.044 0.000 0.874 244 P CB 0.245 31.923 31.700 -0.037 0.000 0.790 245 G N 0.407 109.148 108.800 -0.099 0.000 2.552 245 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 245 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 245 G C 1.845 176.623 174.900 -0.204 0.000 1.240 245 G CA 1.368 46.383 45.100 -0.141 0.000 0.796 245 G HN 0.179 nan 8.290 nan 0.000 0.568 246 V N 1.044 120.794 119.914 -0.272 0.000 2.332 246 V HA -0.209 3.911 4.120 0.000 0.000 0.248 246 V C 3.227 179.112 176.094 -0.347 0.000 1.055 246 V CA 2.462 64.522 62.300 -0.400 0.000 1.038 246 V CB -0.965 30.546 31.823 -0.521 0.000 0.651 246 V HN 0.448 nan 8.190 nan 0.000 0.450 247 T N -0.303 114.099 114.554 -0.254 0.000 2.746 247 T HA -0.237 4.113 4.350 0.000 0.000 0.267 247 T C 1.852 176.434 174.700 -0.197 0.000 1.039 247 T CA 1.832 63.782 62.100 -0.250 0.000 1.142 247 T CB -0.523 68.293 68.868 -0.088 0.000 0.866 247 T HN 0.601 nan 8.240 nan 0.000 0.444 248 N N 0.652 119.272 118.700 -0.133 0.000 2.043 248 N HA -0.106 4.634 4.740 0.000 0.000 0.193 248 N C 2.037 177.481 175.510 -0.111 0.000 1.037 248 N CA 1.263 54.261 53.050 -0.086 0.000 0.851 248 N CB -0.158 38.282 38.487 -0.079 0.000 1.027 248 N HN 0.362 nan 8.380 nan 0.000 0.422 249 M N 0.261 119.759 119.600 -0.169 0.000 2.202 249 M HA -0.167 4.313 4.480 0.000 0.000 0.262 249 M C 2.126 178.307 176.300 -0.198 0.000 1.063 249 M CA 0.940 56.135 55.300 -0.174 0.000 1.097 249 M CB -0.160 32.309 32.600 -0.220 0.000 1.382 249 M HN 0.217 nan 8.290 nan 0.000 0.413 250 L N 0.157 121.197 121.223 -0.305 0.000 2.056 250 L HA -0.137 4.204 4.340 0.000 0.000 0.207 250 L C 2.787 179.592 176.870 -0.108 0.000 1.078 250 L CA 2.223 56.825 54.840 -0.397 0.000 0.749 250 L CB -0.885 40.639 42.059 -0.893 0.000 0.901 250 L HN 0.382 nan 8.230 nan 0.000 0.433 251 T N -2.284 112.298 114.554 0.047 0.000 2.951 251 T HA -0.097 4.253 4.350 0.000 0.000 0.268 251 T C 1.985 176.765 174.700 0.132 0.000 1.073 251 T CA 1.213 63.484 62.100 0.285 0.000 1.134 251 T CB -0.383 68.665 68.868 0.299 0.000 0.884 251 T HN 0.317 nan 8.240 nan 0.000 0.479 252 I N 0.473 121.074 120.570 0.053 0.000 2.202 252 I HA -0.019 4.151 4.170 0.000 0.000 0.242 252 I C 2.596 178.742 176.117 0.048 0.000 1.091 252 I CA 0.934 62.260 61.300 0.042 0.000 1.368 252 I CB -0.362 37.642 38.000 0.006 0.000 1.058 252 I HN 0.262 nan 8.210 nan 0.000 0.410 253 L N 1.090 122.329 121.223 0.028 0.000 2.012 253 L HA -0.285 4.055 4.340 0.000 0.000 0.210 253 L C 2.643 179.561 176.870 0.080 0.000 1.073 253 L CA 1.844 56.708 54.840 0.041 0.000 0.748 253 L CB -0.370 41.701 42.059 0.020 0.000 0.891 253 L HN 0.260 nan 8.230 nan 0.000 0.431 254 K N -0.330 120.143 120.400 0.122 0.000 2.063 254 K HA -0.197 4.123 4.320 0.000 0.000 0.208 254 K C 1.945 178.597 176.600 0.086 0.000 1.048 254 K CA 1.461 57.827 56.287 0.131 0.000 0.928 254 K CB -0.098 32.519 32.500 0.194 0.000 0.713 254 K HN 0.411 nan 8.250 nan 0.000 0.442 255 A N 0.890 123.760 122.820 0.084 0.000 1.969 255 A HA -0.057 4.263 4.320 0.000 0.000 0.218 255 A C 2.013 179.646 177.584 0.080 0.000 1.169 255 A CA 1.029 53.109 52.037 0.072 0.000 0.635 255 A CB -0.417 18.628 19.000 0.075 0.000 0.810 255 A HN 0.310 nan 8.150 nan 0.000 0.445 256 L N -0.641 120.628 121.223 0.078 0.000 2.217 256 L HA -0.048 4.292 4.340 0.000 0.000 0.211 256 L C 2.166 179.065 176.870 0.050 0.000 1.107 256 L CA 0.487 55.369 54.840 0.069 0.000 0.783 256 L CB -0.439 41.647 42.059 0.045 0.000 0.919 256 L HN 0.349 nan 8.230 nan 0.000 0.442 257 L N -0.137 121.113 121.223 0.045 0.000 2.275 257 L HA -0.158 4.182 4.340 0.000 0.000 0.215 257 L C 2.268 179.154 176.870 0.026 0.000 1.119 257 L CA 1.011 55.869 54.840 0.029 0.000 0.790 257 L CB -0.411 41.665 42.059 0.028 0.000 0.919 257 L HN 0.266 nan 8.230 nan 0.000 0.443 258 K N -0.097 120.323 120.400 0.035 0.000 2.288 258 K HA -0.074 4.246 4.320 0.000 0.000 0.201 258 K C 0.711 177.329 176.600 0.030 0.000 1.048 258 K CA 0.268 56.571 56.287 0.027 0.000 0.956 258 K CB -0.047 32.469 32.500 0.027 0.000 0.746 258 K HN 0.092 nan 8.250 nan 0.000 0.461 259 E N 1.076 121.301 120.200 0.043 0.000 2.392 259 E HA 0.006 4.357 4.350 0.000 0.000 0.264 259 E C -1.889 174.726 176.600 0.024 0.000 1.024 259 E CA -1.788 54.639 56.400 0.045 0.000 0.903 259 E CB 0.890 30.623 29.700 0.056 0.000 0.963 259 E HN -0.182 nan 8.360 nan 0.000 0.432 260 P HA -0.170 nan 4.420 nan 0.000 0.214 260 P C -0.367 176.937 177.300 0.006 0.000 1.163 260 P CA 0.961 64.067 63.100 0.011 0.000 0.889 260 P CB 0.087 31.793 31.700 0.011 0.000 0.790 261 V N 0.489 120.406 119.914 0.005 0.000 2.999 261 V HA 0.004 4.124 4.120 0.000 0.000 0.307 261 V C 1.005 177.099 176.094 -0.001 0.000 1.084 261 V CA 0.587 62.886 62.300 -0.002 0.000 1.155 261 V CB -0.336 31.482 31.823 -0.009 0.000 0.975 261 V HN 0.343 nan 8.190 nan 0.000 0.490 262 N N 0.497 119.195 118.700 -0.004 0.000 3.002 262 N HA -0.189 4.551 4.740 0.000 0.000 0.229 262 N C 1.141 176.647 175.510 -0.007 0.000 0.927 262 N CA 1.198 54.245 53.050 -0.004 0.000 0.980 262 N CB -1.137 37.350 38.487 0.001 0.000 1.077 262 N HN 0.888 nan 8.380 nan 0.000 0.572 263 Q N 0.898 120.695 119.800 -0.005 0.000 2.061 263 Q HA 0.093 4.433 4.340 0.000 0.000 0.204 263 Q C 1.576 177.568 176.000 -0.014 0.000 0.984 263 Q CA 2.538 58.337 55.803 -0.007 0.000 0.846 263 Q CB -0.377 28.358 28.738 -0.005 0.000 0.902 263 Q HN 0.463 nan 8.270 nan 0.000 0.421 264 S N 0.168 115.860 115.700 -0.013 0.000 2.383 264 S HA -0.080 4.390 4.470 0.000 0.000 0.227 264 S C 1.759 176.342 174.600 -0.029 0.000 1.026 264 S CA 0.999 59.189 58.200 -0.017 0.000 0.981 264 S CB -0.374 62.819 63.200 -0.011 0.000 0.818 264 S HN 0.442 nan 8.310 nan 0.000 0.472 265 L N 0.986 122.191 121.223 -0.029 0.000 2.017 265 L HA -0.140 4.200 4.340 0.000 0.000 0.208 265 L C 2.774 179.600 176.870 -0.073 0.000 1.073 265 L CA 1.717 56.530 54.840 -0.044 0.000 0.745 265 L CB -0.664 41.379 42.059 -0.026 0.000 0.894 265 L HN 0.347 nan 8.230 nan 0.000 0.432 266 T N -0.672 113.852 114.554 -0.051 0.000 2.867 266 T HA -0.149 4.201 4.350 0.000 0.000 0.268 266 T C 1.527 176.186 174.700 -0.068 0.000 1.057 266 T CA 1.763 63.829 62.100 -0.057 0.000 1.136 266 T CB -0.125 68.729 68.868 -0.023 0.000 0.874 266 T HN 0.365 nan 8.240 nan 0.000 0.466 267 N N 1.211 119.881 118.700 -0.051 0.000 2.106 267 N HA -0.063 4.678 4.740 0.000 0.000 0.188 267 N C 1.846 177.320 175.510 -0.060 0.000 1.029 267 N CA 1.270 54.295 53.050 -0.042 0.000 0.848 267 N CB -0.513 37.959 38.487 -0.026 0.000 1.007 267 N HN 0.604 nan 8.380 nan 0.000 0.423 268 Q N -0.178 119.577 119.800 -0.074 0.000 2.234 268 Q HA -0.106 4.234 4.340 0.000 0.000 0.206 268 Q C 0.952 176.840 176.000 -0.186 0.000 0.980 268 Q CA 1.090 56.842 55.803 -0.084 0.000 0.869 268 Q CB 0.050 28.746 28.738 -0.071 0.000 0.912 268 Q HN 0.208 nan 8.270 nan 0.000 0.436 269 L N -0.525 120.519 121.223 -0.298 0.000 2.298 269 L HA 0.316 4.656 4.340 0.000 0.000 0.209 269 L C 1.057 177.761 176.870 -0.278 0.000 1.084 269 L CA 1.428 55.917 54.840 -0.585 0.000 0.816 269 L CB 0.017 41.713 42.059 -0.606 0.000 0.967 269 L HN 0.410 nan 8.230 nan 0.000 0.460 270 G N -0.250 108.477 108.800 -0.121 0.000 2.746 270 G HA2 -0.308 3.652 3.960 0.000 0.000 0.685 270 G HA3 -0.308 3.652 3.960 0.000 0.000 0.685 270 G C 0.350 175.243 174.900 -0.013 0.000 1.350 270 G CA 0.115 45.194 45.100 -0.035 0.000 0.837 270 G HN 0.258 nan 8.290 nan 0.000 0.564 271 N N -0.708 118.001 118.700 0.014 0.000 2.463 271 N HA -0.039 4.702 4.740 0.000 0.000 0.181 271 N C 0.161 175.706 175.510 0.058 0.000 1.078 271 N CA 0.512 53.579 53.050 0.028 0.000 0.902 271 N CB 0.100 38.599 38.487 0.020 0.000 0.970 271 N HN 0.457 nan 8.380 nan 0.000 0.451 272 D N 1.136 121.581 120.400 0.075 0.000 2.518 272 D HA 0.102 4.742 4.640 0.000 0.000 0.230 272 D C 1.374 177.780 176.300 0.178 0.000 1.138 272 D CA -0.269 53.799 54.000 0.114 0.000 0.964 272 D CB 0.338 41.194 40.800 0.094 0.000 1.011 272 D HN 0.186 nan 8.370 nan 0.000 0.517 273 L N 1.534 122.899 121.223 0.236 0.000 2.043 273 L HA -0.184 4.156 4.340 0.000 0.000 0.212 273 L C 2.123 179.264 176.870 0.451 0.000 1.075 273 L CA 1.161 56.220 54.840 0.366 0.000 0.752 273 L CB -0.183 42.139 42.059 0.438 0.000 0.891 273 L HN 0.383 nan 8.230 nan 0.000 0.432 274 E N 0.077 120.496 120.200 0.365 0.000 2.110 274 E HA -0.219 4.131 4.350 0.000 0.000 0.193 274 E C 2.288 179.026 176.600 0.230 0.000 0.988 274 E CA 1.204 57.785 56.400 0.302 0.000 0.804 274 E CB -0.119 29.735 29.700 0.256 0.000 0.745 274 E HN 0.521 nan 8.360 nan 0.000 0.458 275 A N 0.734 123.663 122.820 0.182 0.000 1.930 275 A HA -0.198 4.122 4.320 0.000 0.000 0.217 275 A C 2.003 179.634 177.584 0.079 0.000 1.175 275 A CA 1.204 53.309 52.037 0.113 0.000 0.627 275 A CB -0.676 18.380 19.000 0.092 0.000 0.815 275 A HN 0.379 nan 8.150 nan 0.000 0.443 276 Y N -0.710 119.572 120.300 -0.029 0.000 2.163 276 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 276 Y C 1.561 177.303 175.900 -0.263 0.000 1.136 276 Y CA 1.824 59.807 58.100 -0.195 0.000 1.147 276 Y CB -0.317 37.933 38.460 -0.350 0.000 0.987 276 Y HN 0.252 nan 8.280 nan 0.000 0.509 277 F N -0.595 119.425 119.950 0.116 0.000 2.811 277 F HA 0.031 4.558 4.527 0.000 0.000 0.301 277 F C 2.542 178.339 175.800 -0.005 0.000 1.151 277 F CA 0.866 58.890 58.000 0.040 0.000 1.412 277 F CB -0.692 38.389 39.000 0.136 0.000 1.113 277 F HN 0.010 nan 8.300 nan 0.000 0.579 278 S N 0.026 115.780 115.700 0.091 0.000 2.374 278 S HA -0.214 4.256 4.470 0.000 0.000 0.227 278 S C 2.077 176.689 174.600 0.021 0.000 1.037 278 S CA 2.144 60.380 58.200 0.061 0.000 1.024 278 S CB -0.382 62.834 63.200 0.026 0.000 0.861 278 S HN 0.499 nan 8.310 nan 0.000 0.456 279 T N -1.278 113.249 114.554 -0.045 0.000 3.174 279 T HA 0.434 4.784 4.350 0.000 0.000 0.269 279 T C -0.003 174.671 174.700 -0.043 0.000 1.017 279 T CA -0.567 61.503 62.100 -0.050 0.000 0.899 279 T CB 0.145 68.962 68.868 -0.084 0.000 1.077 279 T HN 0.180 nan 8.240 nan 0.000 0.552 280 K N 1.269 121.676 120.400 0.011 0.000 2.295 280 K HA 0.662 4.982 4.320 0.000 0.000 0.239 280 K C -0.059 176.622 176.600 0.135 0.000 0.991 280 K CA -0.893 55.434 56.287 0.067 0.000 0.845 280 K CB 1.883 34.438 32.500 0.091 0.000 1.197 280 K HN 0.260 nan 8.250 nan 0.000 0.441 281 S N -0.485 115.289 115.700 0.123 0.000 2.669 281 S HA 0.168 4.638 4.470 0.000 0.000 0.270 281 S C 0.999 175.736 174.600 0.228 0.000 1.225 281 S CA -0.538 57.722 58.200 0.100 0.000 0.991 281 S CB 0.176 63.405 63.200 0.047 0.000 0.987 281 S HN 0.662 nan 8.310 nan 0.000 0.552 282 Y N -0.165 120.142 120.300 0.012 0.000 2.333 282 Y HA -0.113 4.438 4.550 0.000 0.000 0.290 282 Y C 1.924 177.813 175.900 -0.018 0.000 1.144 282 Y CA 0.178 58.259 58.100 -0.031 0.000 1.228 282 Y CB -0.163 38.274 38.460 -0.039 0.000 0.985 282 Y HN 0.464 nan 8.280 nan 0.000 0.542 283 L N -0.335 120.993 121.223 0.176 0.000 2.141 283 L HA -0.202 4.138 4.340 0.000 0.000 0.209 283 L C 1.612 178.555 176.870 0.121 0.000 1.094 283 L CA 1.467 56.373 54.840 0.111 0.000 0.763 283 L CB -1.318 40.790 42.059 0.081 0.000 0.908 283 L HN 0.279 nan 8.230 nan 0.000 0.437 284 D N -0.093 120.411 120.400 0.174 0.000 2.219 284 D HA -0.135 4.506 4.640 0.000 0.000 0.205 284 D C 2.287 178.789 176.300 0.337 0.000 0.970 284 D CA 0.700 54.854 54.000 0.258 0.000 0.851 284 D CB 0.236 41.227 40.800 0.319 0.000 0.943 284 D HN 0.206 nan 8.370 nan 0.000 0.488 285 L N 1.314 122.627 121.223 0.150 0.000 2.044 285 L HA -0.064 4.276 4.340 0.000 0.000 0.205 285 L C 1.917 178.748 176.870 -0.065 0.000 1.075 285 L CA 1.677 56.416 54.840 -0.169 0.000 0.747 285 L CB -0.270 41.495 42.059 -0.489 0.000 0.903 285 L HN -0.223 nan 8.230 nan 0.000 0.435 286 K N -0.395 119.988 120.400 -0.028 0.000 2.097 286 K HA -0.169 4.151 4.320 0.000 0.000 0.206 286 K C 1.939 178.552 176.600 0.021 0.000 1.049 286 K CA 1.707 57.983 56.287 -0.019 0.000 0.933 286 K CB -0.268 32.229 32.500 -0.005 0.000 0.717 286 K HN 0.371 nan 8.250 nan 0.000 0.442 287 N N 0.614 119.352 118.700 0.063 0.000 2.069 287 N HA -0.167 4.573 4.740 0.000 0.000 0.191 287 N C 1.672 177.230 175.510 0.080 0.000 1.031 287 N CA 1.599 54.693 53.050 0.074 0.000 0.852 287 N CB -0.142 38.405 38.487 0.100 0.000 1.018 287 N HN 0.202 nan 8.380 nan 0.000 0.423 288 A N 0.060 122.957 122.820 0.129 0.000 1.969 288 A HA -0.042 4.278 4.320 0.000 0.000 0.218 288 A C 2.052 179.678 177.584 0.070 0.000 1.169 288 A CA 0.856 52.971 52.037 0.129 0.000 0.635 288 A CB -0.603 18.556 19.000 0.265 0.000 0.810 288 A HN 0.292 nan 8.150 nan 0.000 0.445 289 L N -0.407 120.838 121.223 0.038 0.000 2.093 289 L HA -0.062 4.278 4.340 0.000 0.000 0.208 289 L C 2.347 179.217 176.870 -0.000 0.000 1.085 289 L CA 2.668 57.508 54.840 0.000 0.000 0.755 289 L CB -0.990 41.044 42.059 -0.042 0.000 0.904 289 L HN 0.316 nan 8.230 nan 0.000 0.435 290 T N -0.757 113.800 114.554 0.005 0.000 2.867 290 T HA -0.188 4.162 4.350 0.000 0.000 0.268 290 T C 1.731 176.433 174.700 0.003 0.000 1.057 290 T CA 1.555 63.656 62.100 0.001 0.000 1.136 290 T CB -0.076 68.797 68.868 0.007 0.000 0.874 290 T HN 0.489 nan 8.240 nan 0.000 0.466 291 E N 0.675 120.883 120.200 0.013 0.000 2.046 291 E HA -0.028 4.322 4.350 0.000 0.000 0.190 291 E C 2.478 179.078 176.600 0.001 0.000 0.982 291 E CA 0.792 57.197 56.400 0.009 0.000 0.800 291 E CB -0.168 29.543 29.700 0.018 0.000 0.756 291 E HN 0.431 nan 8.360 nan 0.000 0.449 292 A N 0.428 123.251 122.820 0.004 0.000 1.908 292 A HA -0.183 4.137 4.320 0.000 0.000 0.218 292 A C 2.363 179.937 177.584 -0.017 0.000 1.181 292 A CA 2.141 54.177 52.037 -0.001 0.000 0.627 292 A CB -0.972 18.034 19.000 0.010 0.000 0.818 292 A HN 0.336 nan 8.150 nan 0.000 0.445 293 T N -0.420 114.123 114.554 -0.019 0.000 2.701 293 T HA -0.107 4.244 4.350 0.000 0.000 0.263 293 T C 1.913 176.587 174.700 -0.044 0.000 1.040 293 T CA 1.556 63.635 62.100 -0.036 0.000 1.147 293 T CB -0.540 68.310 68.868 -0.030 0.000 0.865 293 T HN 0.144 nan 8.240 nan 0.000 0.426 294 V N 2.599 122.496 119.914 -0.028 0.000 2.287 294 V HA -0.234 3.886 4.120 0.000 0.000 0.248 294 V C 2.464 178.538 176.094 -0.033 0.000 1.053 294 V CA 1.758 64.042 62.300 -0.026 0.000 1.027 294 V CB -0.810 31.005 31.823 -0.013 0.000 0.646 294 V HN 0.414 nan 8.190 nan 0.000 0.447 295 N N 0.125 118.808 118.700 -0.028 0.000 2.061 295 N HA -0.175 4.565 4.740 0.000 0.000 0.193 295 N C 1.737 177.218 175.510 -0.048 0.000 1.030 295 N CA 1.429 54.462 53.050 -0.029 0.000 0.856 295 N CB -0.688 37.786 38.487 -0.020 0.000 1.023 295 N HN 0.306 nan 8.380 nan 0.000 0.424 296 L N 0.419 121.600 121.223 -0.069 0.000 1.994 296 L HA -0.086 4.254 4.340 0.000 0.000 0.208 296 L C 1.800 178.584 176.870 -0.143 0.000 1.071 296 L CA 1.524 56.292 54.840 -0.121 0.000 0.745 296 L CB -1.020 40.935 42.059 -0.172 0.000 0.892 296 L HN 0.074 nan 8.230 nan 0.000 0.431 297 L N -0.405 120.743 121.223 -0.126 0.000 2.012 297 L HA -0.202 4.139 4.340 0.000 0.000 0.210 297 L C 2.729 179.557 176.870 -0.071 0.000 1.073 297 L CA 1.319 56.095 54.840 -0.106 0.000 0.748 297 L CB -1.431 40.587 42.059 -0.069 0.000 0.891 297 L HN 0.046 nan 8.230 nan 0.000 0.431 298 V N 0.242 120.125 119.914 -0.051 0.000 2.469 298 V HA -0.286 3.834 4.120 0.000 0.000 0.251 298 V C 2.343 178.415 176.094 -0.036 0.000 1.064 298 V CA 1.887 64.166 62.300 -0.035 0.000 1.066 298 V CB -0.720 31.088 31.823 -0.024 0.000 0.667 298 V HN 0.632 nan 8.190 nan 0.000 0.461 299 N N -0.189 118.483 118.700 -0.046 0.000 2.457 299 N HA -0.087 4.653 4.740 0.000 0.000 0.180 299 N C 1.602 177.084 175.510 -0.046 0.000 1.050 299 N CA 0.863 53.889 53.050 -0.040 0.000 0.906 299 N CB 0.196 38.661 38.487 -0.038 0.000 0.968 299 N HN 0.350 nan 8.380 nan 0.000 0.445 300 I N 1.322 121.851 120.570 -0.069 0.000 2.385 300 I HA -0.078 4.092 4.170 0.000 0.000 0.244 300 I C 2.208 178.296 176.117 -0.049 0.000 1.089 300 I CA 0.756 62.014 61.300 -0.069 0.000 1.410 300 I CB -1.311 36.620 38.000 -0.115 0.000 1.117 300 I HN 0.134 nan 8.210 nan 0.000 0.429 301 Q N 0.289 120.061 119.800 -0.048 0.000 2.181 301 Q HA -0.214 4.127 4.340 0.000 0.000 0.205 301 Q C 2.343 178.328 176.000 -0.024 0.000 0.980 301 Q CA 1.350 57.133 55.803 -0.033 0.000 0.862 301 Q CB -0.121 28.601 28.738 -0.025 0.000 0.905 301 Q HN 0.353 nan 8.270 nan 0.000 0.429 302 R N 1.286 121.772 120.500 -0.024 0.000 2.075 302 R HA -0.139 4.201 4.340 0.000 0.000 0.230 302 R C 1.907 178.199 176.300 -0.014 0.000 1.140 302 R CA 1.611 57.702 56.100 -0.016 0.000 0.928 302 R CB 0.002 30.293 30.300 -0.015 0.000 0.834 302 R HN 0.106 nan 8.270 nan 0.000 0.429 303 K N 0.024 120.414 120.400 -0.017 0.000 2.097 303 K HA -0.167 4.153 4.320 0.000 0.000 0.206 303 K C 2.247 178.834 176.600 -0.021 0.000 1.049 303 K CA 1.360 57.638 56.287 -0.015 0.000 0.933 303 K CB -0.217 32.274 32.500 -0.013 0.000 0.717 303 K HN 0.144 nan 8.250 nan 0.000 0.442 304 R N 1.612 122.093 120.500 -0.032 0.000 2.159 304 R HA -0.186 4.154 4.340 0.000 0.000 0.237 304 R C 2.027 178.301 176.300 -0.044 0.000 1.131 304 R CA 1.581 57.650 56.100 -0.052 0.000 0.982 304 R CB 0.027 30.291 30.300 -0.061 0.000 0.868 304 R HN 0.250 nan 8.270 nan 0.000 0.453 305 E N -0.014 120.174 120.200 -0.019 0.000 2.158 305 E HA -0.187 4.163 4.350 0.000 0.000 0.191 305 E C 1.719 178.328 176.600 0.015 0.000 0.982 305 E CA 0.837 57.239 56.400 0.003 0.000 0.823 305 E CB 0.155 29.859 29.700 0.006 0.000 0.766 305 E HN 0.501 nan 8.360 nan 0.000 0.468 306 Q N 0.159 119.963 119.800 0.008 0.000 2.167 306 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 306 Q C 0.436 176.451 176.000 0.024 0.000 0.970 306 Q CA 0.409 56.221 55.803 0.015 0.000 0.855 306 Q CB 0.137 28.880 28.738 0.008 0.000 0.911 306 Q HN 0.264 nan 8.270 nan 0.000 0.438 307 I N 1.939 122.517 120.570 0.012 0.000 2.683 307 I HA -0.040 4.130 4.170 0.000 0.000 0.286 307 I C 0.756 176.917 176.117 0.075 0.000 1.175 307 I CA 0.467 61.779 61.300 0.021 0.000 1.429 307 I CB 0.150 38.134 38.000 -0.026 0.000 1.371 307 I HN 0.074 nan 8.210 nan 0.000 0.569 308 S N 6.129 121.893 115.700 0.107 0.000 2.690 308 S HA 0.485 4.955 4.470 0.000 0.000 0.291 308 S C 0.987 175.738 174.600 0.252 0.000 1.138 308 S CA -0.761 57.536 58.200 0.161 0.000 1.013 308 S CB 2.345 65.608 63.200 0.105 0.000 1.053 308 S HN 0.584 nan 8.310 nan 0.000 0.539 309 R N 1.253 121.908 120.500 0.257 0.000 2.094 309 R HA -0.181 4.160 4.340 0.000 0.000 0.239 309 R C 2.262 178.686 176.300 0.206 0.000 1.137 309 R CA 2.547 58.782 56.100 0.225 0.000 0.943 309 R CB -0.892 29.386 30.300 -0.037 0.000 0.850 309 R HN 0.965 nan 8.270 nan 0.000 0.433 310 E N -0.153 120.131 120.200 0.140 0.000 2.097 310 E HA -0.293 4.057 4.350 0.000 0.000 0.196 310 E C 1.994 178.717 176.600 0.205 0.000 1.000 310 E CA 1.691 58.189 56.400 0.164 0.000 0.804 310 E CB -0.449 29.314 29.700 0.104 0.000 0.740 310 E HN 0.459 nan 8.360 nan 0.000 0.454 311 Q N 0.495 120.391 119.800 0.159 0.000 2.096 311 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 311 Q C 2.450 178.532 176.000 0.138 0.000 0.982 311 Q CA 1.852 57.730 55.803 0.125 0.000 0.850 311 Q CB -0.111 28.683 28.738 0.094 0.000 0.901 311 Q HN 0.254 nan 8.270 nan 0.000 0.422 312 V N 0.363 120.396 119.914 0.199 0.000 2.295 312 V HA -0.248 3.872 4.120 0.000 0.000 0.246 312 V C 1.885 178.099 176.094 0.200 0.000 1.049 312 V CA 1.791 64.212 62.300 0.202 0.000 1.024 312 V CB -0.604 31.425 31.823 0.344 0.000 0.648 312 V HN 0.334 nan 8.190 nan 0.000 0.447 313 F N 2.052 122.066 119.950 0.107 0.000 2.069 313 F HA -0.192 4.335 4.527 0.000 0.000 0.298 313 F C 2.381 178.219 175.800 0.063 0.000 1.113 313 F CA 2.006 60.052 58.000 0.077 0.000 1.214 313 F CB -0.495 38.538 39.000 0.054 0.000 0.978 313 F HN 0.210 nan 8.300 nan 0.000 0.474 314 N N -0.082 118.619 118.700 0.001 0.000 2.166 314 N HA -0.230 4.510 4.740 0.000 0.000 0.186 314 N C 2.233 177.678 175.510 -0.108 0.000 1.019 314 N CA 1.470 54.463 53.050 -0.095 0.000 0.856 314 N CB -1.362 37.149 38.487 0.040 0.000 0.993 314 N HN 0.475 nan 8.380 nan 0.000 0.426 315 C N 1.372 120.650 119.300 -0.037 0.000 2.436 315 C HA 0.002 4.462 4.460 0.000 0.000 0.277 315 C C 2.718 177.689 174.990 -0.032 0.000 1.241 315 C CA 0.408 59.415 59.018 -0.018 0.000 1.721 315 C CB -1.179 26.570 27.740 0.014 0.000 2.043 315 C HN 0.378 nan 8.230 nan 0.000 0.472 316 L N 0.334 121.529 121.223 -0.047 0.000 2.093 316 L HA -0.132 4.208 4.340 0.000 0.000 0.208 316 L C 2.827 179.637 176.870 -0.099 0.000 1.085 316 L CA 1.500 56.325 54.840 -0.025 0.000 0.755 316 L CB -0.753 41.304 42.059 -0.003 0.000 0.904 316 L HN 0.370 nan 8.230 nan 0.000 0.435 317 Q N -0.084 119.551 119.800 -0.275 0.000 2.084 317 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 317 Q C 2.279 178.195 176.000 -0.139 0.000 0.978 317 Q CA 2.028 57.648 55.803 -0.304 0.000 0.844 317 Q CB -0.286 28.129 28.738 -0.538 0.000 0.898 317 Q HN 0.484 nan 8.270 nan 0.000 0.426 318 A N -0.728 122.032 122.820 -0.100 0.000 1.929 318 A HA 0.055 4.375 4.320 0.000 0.000 0.216 318 A C 2.224 179.797 177.584 -0.017 0.000 1.176 318 A CA 1.353 53.361 52.037 -0.050 0.000 0.628 318 A CB -1.067 17.910 19.000 -0.038 0.000 0.816 318 A HN 0.473 nan 8.150 nan 0.000 0.444 319 G N 0.056 108.866 108.800 0.016 0.000 2.421 319 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 319 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 319 G C 1.639 176.563 174.900 0.039 0.000 1.171 319 G CA 1.257 46.407 45.100 0.084 0.000 0.775 319 G HN 0.573 nan 8.290 nan 0.000 0.543 320 K N 0.444 120.869 120.400 0.041 0.000 2.034 320 K HA -0.230 4.090 4.320 0.000 0.000 0.214 320 K C 2.339 178.903 176.600 -0.061 0.000 1.051 320 K CA 1.799 58.082 56.287 -0.006 0.000 0.931 320 K CB -0.271 32.228 32.500 -0.002 0.000 0.715 320 K HN 0.218 nan 8.250 nan 0.000 0.446 321 N N 0.779 119.453 118.700 -0.044 0.000 2.084 321 N HA -0.202 4.538 4.740 0.000 0.000 0.190 321 N C 1.918 177.408 175.510 -0.034 0.000 1.030 321 N CA 1.307 54.332 53.050 -0.042 0.000 0.849 321 N CB -0.389 38.078 38.487 -0.034 0.000 1.012 321 N HN 0.411 nan 8.380 nan 0.000 0.423 322 Q N 0.644 120.434 119.800 -0.016 0.000 2.020 322 Q HA -0.067 4.274 4.340 0.000 0.000 0.202 322 Q C 1.944 177.987 176.000 0.073 0.000 0.982 322 Q CA 1.813 57.631 55.803 0.025 0.000 0.838 322 Q CB -0.116 28.636 28.738 0.024 0.000 0.899 322 Q HN 0.352 nan 8.270 nan 0.000 0.423 323 A N 0.543 123.358 122.820 -0.009 0.000 1.902 323 A HA -0.266 4.054 4.320 0.000 0.000 0.217 323 A C 1.949 179.482 177.584 -0.085 0.000 1.181 323 A CA 1.741 53.720 52.037 -0.097 0.000 0.623 323 A CB -0.741 17.663 19.000 -0.992 0.000 0.818 323 A HN 0.604 nan 8.150 nan 0.000 0.443 324 Q N -0.740 118.974 119.800 -0.142 0.000 2.291 324 Q HA -0.047 4.293 4.340 0.000 0.000 0.206 324 Q C 2.036 177.968 176.000 -0.113 0.000 0.976 324 Q CA 1.070 56.791 55.803 -0.137 0.000 0.875 324 Q CB -0.319 28.355 28.738 -0.108 0.000 0.927 324 Q HN 0.662 nan 8.270 nan 0.000 0.450 325 A N -0.176 122.611 122.820 -0.056 0.000 1.877 325 A HA -0.187 4.133 4.320 0.000 0.000 0.216 325 A C 2.210 179.757 177.584 -0.061 0.000 1.186 325 A CA 1.981 53.995 52.037 -0.038 0.000 0.620 325 A CB -1.039 17.968 19.000 0.012 0.000 0.822 325 A HN 0.514 nan 8.150 nan 0.000 0.443 326 T N -2.063 112.459 114.554 -0.052 0.000 3.035 326 T HA 0.287 4.637 4.350 0.000 0.000 0.259 326 T C 1.867 176.374 174.700 -0.320 0.000 1.078 326 T CA 1.405 63.431 62.100 -0.122 0.000 1.132 326 T CB -0.321 68.520 68.868 -0.046 0.000 0.900 326 T HN 0.470 nan 8.240 nan 0.000 0.480 327 A N 2.195 124.760 122.820 -0.425 0.000 1.902 327 A HA 0.002 4.322 4.320 0.000 0.000 0.217 327 A C 2.571 179.894 177.584 -0.435 0.000 1.181 327 A CA 1.170 52.833 52.037 -0.624 0.000 0.623 327 A CB -0.534 18.102 19.000 -0.608 0.000 0.818 327 A HN 0.565 nan 8.150 nan 0.000 0.443 328 R N -0.896 119.422 120.500 -0.302 0.000 2.075 328 R HA -0.081 4.259 4.340 0.000 0.000 0.232 328 R C 2.233 178.396 176.300 -0.230 0.000 1.126 328 R CA 1.735 57.681 56.100 -0.258 0.000 0.963 328 R CB -1.046 29.140 30.300 -0.190 0.000 0.858 328 R HN 0.498 nan 8.270 nan 0.000 0.435 329 T N 0.792 115.233 114.554 -0.188 0.000 2.684 329 T HA -0.143 4.207 4.350 0.000 0.000 0.267 329 T C 1.892 176.509 174.700 -0.139 0.000 1.036 329 T CA 2.086 64.105 62.100 -0.135 0.000 1.148 329 T CB -0.301 68.509 68.868 -0.098 0.000 0.863 329 T HN 0.353 nan 8.240 nan 0.000 0.436 330 T N 2.364 116.790 114.554 -0.213 0.000 2.701 330 T HA -0.022 4.328 4.350 0.000 0.000 0.263 330 T C 1.897 176.455 174.700 -0.236 0.000 1.040 330 T CA 0.863 62.832 62.100 -0.218 0.000 1.147 330 T CB -0.544 68.094 68.868 -0.383 0.000 0.865 330 T HN 0.117 nan 8.240 nan 0.000 0.426 331 L N 1.675 122.681 121.223 -0.363 0.000 2.079 331 L HA 0.011 4.351 4.340 0.000 0.000 0.210 331 L C 2.574 179.339 176.870 -0.175 0.000 1.081 331 L CA 1.843 56.475 54.840 -0.346 0.000 0.752 331 L CB -1.127 40.681 42.059 -0.419 0.000 0.896 331 L HN 0.243 nan 8.230 nan 0.000 0.433 332 A N -0.881 121.826 122.820 -0.188 0.000 1.902 332 A HA -0.159 4.161 4.320 0.000 0.000 0.217 332 A C 2.070 179.693 177.584 0.064 0.000 1.181 332 A CA 1.852 53.822 52.037 -0.112 0.000 0.623 332 A CB -0.757 18.175 19.000 -0.113 0.000 0.818 332 A HN 0.418 nan 8.150 nan 0.000 0.443 333 L N -1.622 119.657 121.223 0.094 0.000 2.093 333 L HA -0.019 4.322 4.340 0.000 0.000 0.208 333 L C 2.286 179.311 176.870 0.259 0.000 1.085 333 L CA 1.358 56.293 54.840 0.159 0.000 0.755 333 L CB -1.578 40.572 42.059 0.152 0.000 0.904 333 L HN 0.472 nan 8.230 nan 0.000 0.435 334 F N -2.287 117.676 119.950 0.021 0.000 2.186 334 F HA -0.275 4.252 4.527 0.000 0.000 0.299 334 F C 2.377 178.246 175.800 0.115 0.000 1.090 334 F CA 0.671 58.691 58.000 0.033 0.000 1.307 334 F CB -0.258 38.650 39.000 -0.153 0.000 1.019 334 F HN 0.032 nan 8.300 nan 0.000 0.489 335 Y N 0.788 121.141 120.300 0.089 0.000 2.165 335 Y HA -0.275 4.275 4.550 0.000 0.000 0.286 335 Y C 2.026 177.980 175.900 0.091 0.000 1.155 335 Y CA 1.585 59.711 58.100 0.042 0.000 1.164 335 Y CB -1.034 37.424 38.460 -0.004 0.000 0.978 335 Y HN 0.081 nan 8.280 nan 0.000 0.513 336 D N -1.249 119.289 120.400 0.231 0.000 2.092 336 D HA -0.163 4.477 4.640 0.000 0.000 0.193 336 D C 2.410 178.784 176.300 0.122 0.000 0.994 336 D CA 1.734 55.820 54.000 0.143 0.000 0.828 336 D CB -0.605 40.259 40.800 0.107 0.000 0.963 336 D HN 0.394 nan 8.370 nan 0.000 0.450 337 G N -0.636 108.238 108.800 0.124 0.000 2.422 337 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 337 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 337 G C 1.172 176.120 174.900 0.079 0.000 1.146 337 G CA 0.330 45.482 45.100 0.087 0.000 0.769 337 G HN 0.178 nan 8.290 nan 0.000 0.547 338 F N 0.596 120.432 119.950 -0.190 0.000 2.416 338 F HA 0.271 4.798 4.527 0.000 0.000 0.296 338 F C 2.245 178.014 175.800 -0.053 0.000 1.099 338 F CA 0.736 58.601 58.000 -0.224 0.000 1.427 338 F CB 0.108 38.891 39.000 -0.361 0.000 1.079 338 F HN 0.306 nan 8.300 nan 0.000 0.536 339 G N 0.248 109.115 108.800 0.111 0.000 2.131 339 G HA2 -0.213 3.747 3.960 0.000 0.000 0.223 339 G HA3 -0.213 3.747 3.960 0.000 0.000 0.223 339 G C -0.005 174.892 174.900 -0.006 0.000 0.990 339 G CA -0.300 44.834 45.100 0.056 0.000 0.671 339 G HN 0.087 nan 8.290 nan 0.000 0.521 340 L N 0.473 121.626 121.223 -0.117 0.000 2.454 340 L HA 0.833 5.173 4.340 0.000 0.000 0.256 340 L C 1.364 178.138 176.870 -0.161 0.000 1.136 340 L CA 0.669 55.319 54.840 -0.316 0.000 0.804 340 L CB 0.420 41.945 42.059 -0.889 0.000 1.181 340 L HN 1.671 nan 8.230 nan 0.000 0.469 341 G N 0.569 109.334 108.800 -0.059 0.000 2.733 341 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 341 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 341 G C 0.373 175.328 174.900 0.091 0.000 1.373 341 G CA -0.002 45.202 45.100 0.172 0.000 0.838 341 G HN 1.002 nan 8.290 nan 0.000 0.588 342 S N -1.144 114.605 115.700 0.082 0.000 2.524 342 S HA 0.032 4.502 4.470 0.000 0.000 0.216 342 S C 1.743 176.370 174.600 0.045 0.000 0.987 342 S CA 1.066 59.295 58.200 0.049 0.000 0.909 342 S CB 0.104 63.325 63.200 0.035 0.000 0.781 342 S HN 1.278 nan 8.310 nan 0.000 0.521 343 Q N 0.993 120.827 119.800 0.056 0.000 2.329 343 Q HA 0.241 4.581 4.340 0.000 0.000 0.208 343 Q C 0.692 176.720 176.000 0.046 0.000 0.934 343 Q CA 0.099 55.926 55.803 0.041 0.000 0.951 343 Q CB -0.636 28.121 28.738 0.032 0.000 1.017 343 Q HN 0.529 nan 8.270 nan 0.000 0.490 344 N N 0.707 119.438 118.700 0.052 0.000 2.299 344 N HA 0.153 4.893 4.740 0.000 0.000 0.187 344 N C -0.354 175.176 175.510 0.033 0.000 1.099 344 N CA 0.225 53.304 53.050 0.048 0.000 0.867 344 N CB 0.583 39.102 38.487 0.054 0.000 0.974 344 N HN 0.334 nan 8.380 nan 0.000 0.477 345 I N 1.295 121.881 120.570 0.028 0.000 2.503 345 I HA 0.195 4.365 4.170 0.000 0.000 0.277 345 I C 0.229 176.356 176.117 0.017 0.000 1.078 345 I CA -0.494 60.819 61.300 0.020 0.000 1.184 345 I CB 0.832 38.842 38.000 0.017 0.000 1.353 345 I HN -0.148 nan 8.210 nan 0.000 0.490 346 K N 0.000 120.409 120.400 0.016 0.000 2.780 346 K HA 0.000 4.320 4.320 0.000 0.000 0.191 346 K CA 0.000 56.295 56.287 0.013 0.000 0.838 346 K CB 0.000 32.506 32.500 0.010 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543