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 3mlp_1_B DATA FIRST_RESID 36 DATA SEQUENCE VLDANTAAQS GVGLARAHFE KQPPSNLRKS NFFHFVLALY DRQGQPVEIE DATA SEQUENCE RTAFVGFVEK EKEANSEKTN NGIHYRLQLL YSNGIRTEQD FYVRLIDSMT DATA SEQUENCE KQAIVYEGQD KNPEMCRVLL THEIMCSRCC DKKSCGNRNE TPSDPVIIDR DATA SEQUENCE FFLKFFLKCN QNCLKNAGNP RDMRRFQVVV STTVNVDGHV LAVSDNMFVH DATA SEQUENCE NNSKHGRXXX XXXXXXAATP CIKAISPSEG WTTGGATVII IGDNFFDGLQ DATA SEQUENCE VIFGTMLVWS ELITPHAIRV QTPPRHIPGV VEVTLSYKSK QFCKGTPGRF DATA SEQUENCE IYTALNEPTI DYGFQRLQKV IPXXXXXXXR LPKEVILKRA ADLVEALY 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.103 176.094 0.014 0.000 1.182 36 V CA 0.000 62.307 62.300 0.012 0.000 1.235 36 V CB 0.000 31.830 31.823 0.012 0.000 1.184 37 L N 2.031 123.266 121.223 0.021 0.000 2.331 37 L HA 0.798 5.138 4.340 0.001 0.000 0.268 37 L C -0.794 176.094 176.870 0.030 0.000 1.015 37 L CA -0.040 54.812 54.840 0.019 0.000 0.807 37 L CB 1.500 43.564 42.059 0.009 0.000 1.293 37 L HN 0.592 nan 8.230 nan 0.000 0.451 38 D N 0.780 121.197 120.400 0.028 0.000 2.326 38 D HA 0.472 5.113 4.640 0.001 0.000 0.251 38 D C 0.709 177.036 176.300 0.045 0.000 1.023 38 D CA -0.020 54.005 54.000 0.041 0.000 0.966 38 D CB 1.115 41.938 40.800 0.039 0.000 1.156 38 D HN 0.643 nan 8.370 nan 0.000 0.494 39 A N 1.893 124.754 122.820 0.068 0.000 1.859 39 A HA -0.348 3.973 4.320 0.001 0.000 0.218 39 A C 1.792 179.403 177.584 0.045 0.000 1.209 39 A CA 2.303 54.386 52.037 0.076 0.000 0.639 39 A CB -1.227 17.838 19.000 0.109 0.000 0.835 39 A HN 0.690 nan 8.150 nan 0.000 0.450 40 N N -0.492 118.235 118.700 0.044 0.000 2.084 40 N HA -0.089 4.652 4.740 0.001 0.000 0.190 40 N C 1.723 177.241 175.510 0.013 0.000 1.030 40 N CA 1.952 55.020 53.050 0.030 0.000 0.849 40 N CB -1.042 37.465 38.487 0.033 0.000 1.012 40 N HN 0.541 nan 8.380 nan 0.000 0.423 41 T N 0.397 114.957 114.554 0.011 0.000 2.699 41 T HA -0.147 4.203 4.350 0.001 0.000 0.268 41 T C 1.903 176.594 174.700 -0.015 0.000 1.036 41 T CA 1.542 63.642 62.100 0.000 0.000 1.147 41 T CB -0.443 68.426 68.868 0.003 0.000 0.862 41 T HN 0.381 nan 8.240 nan 0.000 0.446 42 A N 1.366 124.170 122.820 -0.026 0.000 1.874 42 A HA 0.360 4.680 4.320 0.001 0.000 0.214 42 A C 2.722 180.265 177.584 -0.068 0.000 1.189 42 A CA 1.512 53.509 52.037 -0.066 0.000 0.615 42 A CB -1.227 17.711 19.000 -0.104 0.000 0.830 42 A HN 0.482 nan 8.150 nan 0.000 0.443 43 A N -0.470 122.327 122.820 -0.039 0.000 1.940 43 A HA -0.351 3.969 4.320 0.001 0.000 0.221 43 A C 2.127 179.698 177.584 -0.021 0.000 1.190 43 A CA 2.475 54.499 52.037 -0.022 0.000 0.647 43 A CB -0.731 18.275 19.000 0.009 0.000 0.821 43 A HN 0.632 nan 8.150 nan 0.000 0.457 44 Q N -0.016 119.774 119.800 -0.016 0.000 2.062 44 Q HA -0.171 4.169 4.340 0.001 0.000 0.209 44 Q C 2.015 178.001 176.000 -0.023 0.000 0.996 44 Q CA 2.376 58.170 55.803 -0.014 0.000 0.859 44 Q CB -0.370 28.361 28.738 -0.010 0.000 0.920 44 Q HN 0.571 nan 8.270 nan 0.000 0.415 45 S N -0.916 114.763 115.700 -0.035 0.000 2.603 45 S HA 0.137 4.608 4.470 0.001 0.000 0.229 45 S C 0.906 175.476 174.600 -0.050 0.000 0.972 45 S CA 0.629 58.804 58.200 -0.042 0.000 0.935 45 S CB -0.174 62.995 63.200 -0.053 0.000 0.769 45 S HN 0.728 nan 8.310 nan 0.000 0.536 46 G N 0.698 109.469 108.800 -0.048 0.000 2.160 46 G HA2 -0.223 3.738 3.960 0.001 0.000 0.244 46 G HA3 -0.223 3.738 3.960 0.001 0.000 0.244 46 G C -0.117 174.738 174.900 -0.074 0.000 1.022 46 G CA 0.045 45.119 45.100 -0.043 0.000 0.741 46 G HN 0.430 nan 8.290 nan 0.000 0.508 47 V N -0.236 119.598 119.914 -0.135 0.000 2.540 47 V HA 0.966 5.087 4.120 0.001 0.000 0.302 47 V C 0.623 176.559 176.094 -0.264 0.000 1.035 47 V CA 0.366 62.493 62.300 -0.287 0.000 0.873 47 V CB 1.613 33.157 31.823 -0.465 0.000 0.992 47 V HN 1.558 nan 8.190 nan 0.000 0.428 48 G N 3.207 111.908 108.800 -0.165 0.000 2.338 48 G HA2 0.382 4.342 3.960 0.001 0.000 0.295 48 G HA3 0.382 4.342 3.960 0.001 0.000 0.295 48 G C -1.561 173.533 174.900 0.323 0.000 1.461 48 G CA -1.025 44.135 45.100 0.101 0.000 0.817 48 G HN 0.591 nan 8.290 nan 0.000 0.556 49 L N 0.547 121.969 121.223 0.333 0.000 2.456 49 L HA 0.402 4.742 4.340 0.001 0.000 0.272 49 L C 1.498 178.492 176.870 0.207 0.000 1.189 49 L CA 0.407 55.411 54.840 0.274 0.000 0.846 49 L CB 1.329 43.538 42.059 0.249 0.000 1.111 49 L HN 0.875 nan 8.230 nan 0.000 0.475 50 A N 3.993 126.931 122.820 0.197 0.000 2.074 50 A HA 0.278 4.598 4.320 0.001 0.000 0.200 50 A C 0.779 178.459 177.584 0.160 0.000 1.335 50 A CA 0.129 52.259 52.037 0.156 0.000 0.922 50 A CB 0.531 19.616 19.000 0.142 0.000 0.972 50 A HN 0.759 nan 8.150 nan 0.000 0.475 51 R N -2.086 118.533 120.500 0.199 0.000 2.712 51 R HA 0.616 4.957 4.340 0.001 0.000 0.272 51 R C -2.047 174.389 176.300 0.226 0.000 1.032 51 R CA 0.016 56.245 56.100 0.216 0.000 0.874 51 R CB 1.677 32.121 30.300 0.239 0.000 1.256 51 R HN 0.469 nan 8.270 nan 0.000 0.468 52 A N 1.450 124.396 122.820 0.209 0.000 2.572 52 A HA 0.458 4.779 4.320 0.001 0.000 0.295 52 A C -1.949 175.766 177.584 0.218 0.000 1.072 52 A CA -0.599 51.522 52.037 0.140 0.000 0.691 52 A CB 1.575 20.610 19.000 0.059 0.000 1.291 52 A HN 0.764 nan 8.150 nan 0.000 0.404 53 H N 1.071 120.197 119.070 0.094 0.000 2.569 53 H HA 0.613 5.170 4.556 0.001 0.000 0.357 53 H C -1.605 173.767 175.328 0.073 0.000 1.153 53 H CA -0.719 55.450 56.048 0.202 0.000 1.193 53 H CB 1.060 31.065 29.762 0.405 0.000 1.602 53 H HN 0.494 nan 8.280 nan 0.000 0.523 54 F N 3.646 123.396 119.950 -0.333 0.000 2.404 54 F HA 0.024 4.551 4.527 0.001 0.000 0.359 54 F C 1.503 176.919 175.800 -0.640 0.000 1.134 54 F CA -0.252 57.568 58.000 -0.301 0.000 1.160 54 F CB 1.038 39.958 39.000 -0.134 0.000 1.186 54 F HN 0.720 nan 8.300 nan 0.000 0.526 55 E N 2.710 122.774 120.200 -0.227 0.000 2.107 55 E HA -0.050 4.300 4.350 0.001 0.000 0.191 55 E C -0.137 176.430 176.600 -0.056 0.000 0.982 55 E CA 1.326 57.637 56.400 -0.148 0.000 0.809 55 E CB 0.297 29.874 29.700 -0.205 0.000 0.756 55 E HN 0.436 nan 8.360 nan 0.000 0.459 56 K N 0.547 120.973 120.400 0.044 0.000 2.397 56 K HA 0.276 4.597 4.320 0.001 0.000 0.253 56 K C -0.882 175.881 176.600 0.271 0.000 0.932 56 K CA -0.794 55.566 56.287 0.122 0.000 0.795 56 K CB 1.818 34.380 32.500 0.104 0.000 1.159 56 K HN -0.037 nan 8.250 nan 0.000 0.424 57 Q N 2.154 122.058 119.800 0.173 0.000 2.312 57 Q HA 0.321 4.662 4.340 0.001 0.000 0.236 57 Q C -2.167 173.920 176.000 0.145 0.000 0.965 57 Q CA -1.834 54.023 55.803 0.090 0.000 0.894 57 Q CB 0.630 29.335 28.738 -0.055 0.000 1.225 57 Q HN 0.390 nan 8.270 nan 0.000 0.478 58 P HA 0.176 nan 4.420 nan 0.000 0.273 58 P C -2.475 174.814 177.300 -0.018 0.000 1.250 58 P CA -1.148 62.027 63.100 0.125 0.000 0.793 58 P CB -0.460 31.272 31.700 0.053 0.000 1.011 59 P HA 0.071 nan 4.420 nan 0.000 0.282 59 P C 0.808 178.059 177.300 -0.081 0.000 1.249 59 P CA -0.213 62.852 63.100 -0.058 0.000 0.806 59 P CB 0.651 32.316 31.700 -0.058 0.000 0.984 60 S N 2.079 117.757 115.700 -0.036 0.000 2.381 60 S HA -0.195 4.275 4.470 0.001 0.000 0.230 60 S C 0.823 175.427 174.600 0.006 0.000 1.052 60 S CA 1.089 59.283 58.200 -0.011 0.000 1.068 60 S CB -1.055 62.161 63.200 0.027 0.000 0.918 60 S HN 0.766 nan 8.310 nan 0.000 0.448 61 N N 0.059 118.758 118.700 -0.002 0.000 2.284 61 N HA 0.596 5.337 4.740 0.001 0.000 0.289 61 N C -1.865 173.543 175.510 -0.170 0.000 1.179 61 N CA -0.925 52.102 53.050 -0.039 0.000 0.774 61 N CB 2.006 40.553 38.487 0.100 0.000 1.548 61 N HN 0.306 nan 8.380 nan 0.000 0.473 62 L N 0.489 121.484 121.223 -0.378 0.000 2.470 62 L HA 0.442 4.782 4.340 0.001 0.000 0.268 62 L C -0.438 175.919 176.870 -0.854 0.000 0.964 62 L CA -0.493 54.077 54.840 -0.451 0.000 0.839 62 L CB 1.877 43.701 42.059 -0.391 0.000 1.276 62 L HN 0.751 nan 8.230 nan 0.000 0.403 63 R N 3.547 123.653 120.500 -0.656 0.000 2.370 63 R HA 0.148 4.488 4.340 0.001 0.000 0.309 63 R C 1.274 177.358 176.300 -0.361 0.000 1.059 63 R CA 0.133 55.856 56.100 -0.629 0.000 0.981 63 R CB 0.715 30.861 30.300 -0.256 0.000 0.972 63 R HN 0.785 nan 8.270 nan 0.000 0.437 64 K N 2.052 122.246 120.400 -0.343 0.000 2.127 64 K HA -0.254 4.067 4.320 0.001 0.000 0.212 64 K C 1.204 177.744 176.600 -0.099 0.000 1.050 64 K CA 2.395 58.578 56.287 -0.174 0.000 0.929 64 K CB -0.106 32.324 32.500 -0.116 0.000 0.715 64 K HN 0.703 nan 8.250 nan 0.000 0.457 65 S N 0.014 115.665 115.700 -0.080 0.000 2.631 65 S HA 0.051 4.521 4.470 0.001 0.000 0.217 65 S C -0.077 174.519 174.600 -0.007 0.000 0.958 65 S CA -0.486 57.694 58.200 -0.033 0.000 0.920 65 S CB -0.062 63.136 63.200 -0.002 0.000 0.776 65 S HN 0.188 nan 8.310 nan 0.000 0.517 66 N N 0.960 119.651 118.700 -0.015 0.000 2.362 66 N HA 0.500 5.241 4.740 0.001 0.000 0.298 66 N C -0.973 174.602 175.510 0.109 0.000 1.048 66 N CA -0.703 52.393 53.050 0.078 0.000 0.858 66 N CB 0.696 39.219 38.487 0.061 0.000 1.218 66 N HN 0.149 nan 8.380 nan 0.000 0.488 67 F N 1.616 121.661 119.950 0.158 0.000 2.490 67 F HA 0.237 4.764 4.527 0.000 0.000 0.336 67 F C 0.764 176.738 175.800 0.289 0.000 1.178 67 F CA 0.243 58.364 58.000 0.201 0.000 1.301 67 F CB 0.331 39.426 39.000 0.159 0.000 1.175 67 F HN 0.423 nan 8.300 nan 0.000 0.593 68 F N -0.161 119.960 119.950 0.285 0.000 2.706 68 F HA 0.681 5.208 4.527 0.001 0.000 0.328 68 F C -1.077 174.843 175.800 0.201 0.000 1.123 68 F CA -1.146 56.934 58.000 0.134 0.000 0.978 68 F CB 1.489 40.513 39.000 0.039 0.000 1.404 68 F HN 0.531 nan 8.300 nan 0.000 0.497 69 H N -0.642 118.587 119.070 0.266 0.000 3.017 69 H HA 0.697 5.253 4.556 0.001 0.000 0.346 69 H C -2.092 173.379 175.328 0.239 0.000 1.286 69 H CA -1.102 54.911 56.048 -0.058 0.000 1.120 69 H CB 2.335 31.842 29.762 -0.426 0.000 1.860 69 H HN 0.942 nan 8.280 nan 0.000 0.542 70 F N -0.785 119.308 119.950 0.238 0.000 2.645 70 F HA 0.677 5.205 4.527 0.001 0.000 0.310 70 F C -1.972 173.934 175.800 0.177 0.000 1.102 70 F CA -1.163 56.998 58.000 0.268 0.000 0.952 70 F CB 1.357 40.594 39.000 0.394 0.000 1.326 70 F HN 0.330 nan 8.300 nan 0.000 0.456 71 V N 3.174 123.264 119.914 0.294 0.000 2.540 71 V HA 0.550 4.670 4.120 0.001 0.000 0.302 71 V C -0.339 175.861 176.094 0.176 0.000 1.035 71 V CA -0.667 61.693 62.300 0.100 0.000 0.873 71 V CB 1.665 33.452 31.823 -0.060 0.000 0.992 71 V HN 0.759 nan 8.190 nan 0.000 0.428 72 L N 3.258 124.570 121.223 0.148 0.000 2.313 72 L HA 0.950 5.290 4.340 0.001 0.000 0.268 72 L C 0.041 176.980 176.870 0.114 0.000 1.010 72 L CA -0.707 54.164 54.840 0.051 0.000 0.814 72 L CB 2.117 44.210 42.059 0.056 0.000 1.304 72 L HN 0.733 nan 8.230 nan 0.000 0.441 73 A N 2.122 124.959 122.820 0.028 0.000 2.386 73 A HA 0.823 5.143 4.320 0.001 0.000 0.311 73 A C -1.183 176.132 177.584 -0.448 0.000 1.068 73 A CA -0.493 51.475 52.037 -0.115 0.000 0.743 73 A CB 1.374 20.368 19.000 -0.010 0.000 1.258 73 A HN 0.589 nan 8.150 nan 0.000 0.429 74 L N 1.773 122.682 121.223 -0.524 0.000 2.329 74 L HA 0.617 4.957 4.340 0.001 0.000 0.279 74 L C -1.451 175.141 176.870 -0.464 0.000 1.014 74 L CA -0.621 53.985 54.840 -0.390 0.000 0.814 74 L CB 1.528 43.473 42.059 -0.191 0.000 1.257 74 L HN 0.706 nan 8.230 nan 0.000 0.424 75 Y N 0.212 120.561 120.300 0.081 0.000 2.442 75 Y HA 0.354 4.904 4.550 0.001 0.000 0.344 75 Y C -0.073 175.888 175.900 0.101 0.000 0.976 75 Y CA -1.738 56.406 58.100 0.073 0.000 1.040 75 Y CB 1.621 40.123 38.460 0.070 0.000 1.228 75 Y HN 0.626 nan 8.280 nan 0.000 0.451 76 D N 0.230 120.796 120.400 0.277 0.000 2.539 76 D HA 0.304 4.945 4.640 0.001 0.000 0.276 76 D C 0.817 177.236 176.300 0.199 0.000 1.206 76 D CA -0.565 53.601 54.000 0.278 0.000 1.081 76 D CB 0.719 41.760 40.800 0.401 0.000 1.142 76 D HN 0.446 nan 8.370 nan 0.000 0.595 77 R N -1.453 119.147 120.500 0.167 0.000 2.159 77 R HA -0.136 4.205 4.340 0.001 0.000 0.237 77 R C 1.468 177.813 176.300 0.075 0.000 1.131 77 R CA 1.450 57.610 56.100 0.100 0.000 0.982 77 R CB -0.174 30.166 30.300 0.067 0.000 0.868 77 R HN 0.441 nan 8.270 nan 0.000 0.453 78 Q N -1.349 118.500 119.800 0.082 0.000 2.360 78 Q HA 0.183 4.523 4.340 0.001 0.000 0.202 78 Q C 0.789 176.812 176.000 0.038 0.000 0.915 78 Q CA 0.651 56.485 55.803 0.052 0.000 0.943 78 Q CB 1.275 30.041 28.738 0.048 0.000 1.064 78 Q HN 0.471 nan 8.270 nan 0.000 0.511 79 G N -0.444 108.393 108.800 0.061 0.000 2.159 79 G HA2 -0.262 3.698 3.960 0.001 0.000 0.256 79 G HA3 -0.262 3.698 3.960 0.001 0.000 0.256 79 G C 0.067 174.979 174.900 0.019 0.000 0.977 79 G CA -0.175 44.933 45.100 0.014 0.000 0.652 79 G HN 0.203 nan 8.290 nan 0.000 0.531 80 Q N 0.491 120.346 119.800 0.091 0.000 2.373 80 Q HA 0.340 4.680 4.340 0.001 0.000 0.255 80 Q C -2.209 173.914 176.000 0.205 0.000 0.980 80 Q CA -1.310 54.556 55.803 0.105 0.000 0.882 80 Q CB 0.929 29.733 28.738 0.110 0.000 1.249 80 Q HN 0.249 nan 8.270 nan 0.000 0.438 81 P HA 0.105 nan 4.420 nan 0.000 0.275 81 P C -0.844 176.579 177.300 0.205 0.000 1.228 81 P CA -0.175 63.054 63.100 0.216 0.000 0.786 81 P CB 0.670 32.314 31.700 -0.094 0.000 0.927 82 V N 2.509 122.493 119.914 0.117 0.000 2.409 82 V HA 0.219 4.339 4.120 0.001 0.000 0.291 82 V C 0.464 176.464 176.094 -0.157 0.000 1.020 82 V CA -0.705 61.515 62.300 -0.134 0.000 0.848 82 V CB 1.026 32.558 31.823 -0.484 0.000 0.990 82 V HN 0.558 nan 8.190 nan 0.000 0.430 83 E N 4.015 124.002 120.200 -0.355 0.000 2.398 83 E HA 0.323 4.674 4.350 0.001 0.000 0.263 83 E C -1.136 175.171 176.600 -0.489 0.000 1.046 83 E CA -0.425 55.486 56.400 -0.816 0.000 0.908 83 E CB 0.840 30.035 29.700 -0.842 0.000 0.963 83 E HN 0.541 nan 8.360 nan 0.000 0.431 84 I N 3.650 123.942 120.570 -0.463 0.000 2.412 84 I HA 0.173 4.343 4.170 0.001 0.000 0.296 84 I C 0.769 176.716 176.117 -0.284 0.000 0.987 84 I CA 0.044 61.148 61.300 -0.326 0.000 1.180 84 I CB 1.785 39.605 38.000 -0.300 0.000 1.340 84 I HN 0.705 nan 8.210 nan 0.000 0.455 85 E N 3.480 123.549 120.200 -0.217 0.000 2.367 85 E HA 0.331 4.681 4.350 0.001 0.000 0.204 85 E C 0.201 176.718 176.600 -0.139 0.000 0.840 85 E CA 0.137 56.434 56.400 -0.171 0.000 1.051 85 E CB 0.874 30.492 29.700 -0.137 0.000 1.051 85 E HN 0.454 nan 8.360 nan 0.000 0.509 86 R N -0.604 119.816 120.500 -0.134 0.000 2.739 86 R HA 0.459 4.799 4.340 0.001 0.000 0.271 86 R C -1.549 174.676 176.300 -0.125 0.000 1.010 86 R CA -0.378 55.654 56.100 -0.113 0.000 0.897 86 R CB 2.512 32.762 30.300 -0.083 0.000 1.236 86 R HN -0.132 nan 8.270 nan 0.000 0.466 87 T N 0.599 115.086 114.554 -0.113 0.000 2.993 87 T HA 0.746 5.097 4.350 0.001 0.000 0.312 87 T C -1.789 172.877 174.700 -0.056 0.000 1.115 87 T CA -0.681 61.347 62.100 -0.119 0.000 1.027 87 T CB 1.871 70.628 68.868 -0.186 0.000 1.116 87 T HN 0.650 nan 8.240 nan 0.000 0.464 88 A N 2.254 125.072 122.820 -0.003 0.000 2.488 88 A HA 0.700 5.021 4.320 0.001 0.000 0.295 88 A C -1.265 176.385 177.584 0.111 0.000 1.045 88 A CA -0.815 51.243 52.037 0.036 0.000 0.703 88 A CB 0.909 19.888 19.000 -0.035 0.000 1.271 88 A HN 0.872 nan 8.150 nan 0.000 0.400 89 F N 4.009 123.957 119.950 -0.003 0.000 2.502 89 F HA 0.417 4.945 4.527 0.001 0.000 0.371 89 F C 0.568 176.219 175.800 -0.248 0.000 1.083 89 F CA 0.189 58.081 58.000 -0.182 0.000 1.174 89 F CB 0.760 39.655 39.000 -0.175 0.000 1.096 89 F HN 0.264 nan 8.300 nan 0.000 0.545 90 V N 5.261 124.542 119.914 -1.055 0.000 2.403 90 V HA 0.453 4.574 4.120 0.001 0.000 0.239 90 V C 1.314 176.699 176.094 -1.181 0.000 1.041 90 V CA 0.878 62.641 62.300 -0.896 0.000 1.051 90 V CB -0.871 30.524 31.823 -0.713 0.000 0.704 90 V HN 1.058 nan 8.190 nan 0.000 0.472 91 G N -1.436 106.601 108.800 -1.273 0.000 2.340 91 G HA2 0.469 4.430 3.960 0.001 0.000 0.299 91 G HA3 0.469 4.430 3.960 0.001 0.000 0.299 91 G C -1.888 172.706 174.900 -0.510 0.000 1.291 91 G CA -0.806 43.763 45.100 -0.884 0.000 0.841 91 G HN -0.009 nan 8.290 nan 0.000 0.500 92 F N -0.065 119.912 119.950 0.044 0.000 2.385 92 F HA 0.518 5.046 4.527 0.001 0.000 0.336 92 F C 0.886 176.722 175.800 0.061 0.000 1.100 92 F CA -0.656 57.406 58.000 0.102 0.000 1.116 92 F CB 2.105 41.170 39.000 0.108 0.000 1.166 92 F HN 0.135 nan 8.300 nan 0.000 0.511 93 V N 3.716 123.787 119.914 0.261 0.000 2.397 93 V HA 0.190 4.311 4.120 0.001 0.000 0.262 93 V C -0.123 176.051 176.094 0.133 0.000 1.047 93 V CA 0.215 62.613 62.300 0.163 0.000 1.003 93 V CB -0.448 31.474 31.823 0.165 0.000 1.037 93 V HN 0.858 nan 8.190 nan 0.000 0.480 94 E N 4.420 124.676 120.200 0.093 0.000 2.416 94 E HA 0.504 4.855 4.350 0.001 0.000 0.280 94 E C -0.244 176.377 176.600 0.035 0.000 1.055 94 E CA -0.976 55.459 56.400 0.058 0.000 0.825 94 E CB 1.624 31.358 29.700 0.057 0.000 1.312 94 E HN 0.262 nan 8.360 nan 0.000 0.452 95 K N -0.396 120.016 120.400 0.020 0.000 2.844 95 K HA -0.274 4.047 4.320 0.001 0.000 0.177 95 K C 1.117 177.723 176.600 0.009 0.000 0.804 95 K CA 2.144 58.439 56.287 0.013 0.000 0.458 95 K CB -1.225 31.284 32.500 0.015 0.000 0.759 95 K HN 0.658 nan 8.250 nan 0.000 0.761 96 E N 1.074 121.279 120.200 0.008 0.000 2.250 96 E HA -0.011 4.340 4.350 0.001 0.000 0.192 96 E C 1.404 178.002 176.600 -0.003 0.000 0.986 96 E CA 0.845 57.246 56.400 0.002 0.000 0.849 96 E CB 0.083 29.785 29.700 0.003 0.000 0.797 96 E HN 0.359 nan 8.360 nan 0.000 0.482 97 K N 1.017 121.418 120.400 0.001 0.000 2.555 97 K HA 0.031 4.351 4.320 0.001 0.000 0.193 97 K C 1.094 177.686 176.600 -0.013 0.000 1.032 97 K CA 0.173 56.453 56.287 -0.011 0.000 1.004 97 K CB 0.334 32.828 32.500 -0.009 0.000 0.804 97 K HN 0.150 nan 8.250 nan 0.000 0.496 98 E N 0.598 120.795 120.200 -0.005 0.000 3.196 98 E HA 0.250 4.601 4.350 0.001 0.000 0.268 98 E C -0.752 175.828 176.600 -0.033 0.000 1.430 98 E CA -0.331 56.063 56.400 -0.010 0.000 1.176 98 E CB 0.557 30.257 29.700 0.001 0.000 1.228 98 E HN 0.156 nan 8.360 nan 0.000 0.730 99 A N 1.831 124.628 122.820 -0.038 0.000 2.360 99 A HA 0.414 4.735 4.320 0.001 0.000 0.309 99 A C -0.945 176.618 177.584 -0.036 0.000 1.311 99 A CA -0.485 51.522 52.037 -0.050 0.000 0.805 99 A CB -0.079 18.878 19.000 -0.073 0.000 1.144 99 A HN 0.726 nan 8.150 nan 0.000 0.486 100 N N 0.427 119.109 118.700 -0.029 0.000 2.926 100 N HA -0.162 4.579 4.740 0.001 0.000 0.249 100 N C 0.134 175.635 175.510 -0.015 0.000 1.100 100 N CA 1.573 54.610 53.050 -0.022 0.000 0.777 100 N CB -1.929 36.544 38.487 -0.024 0.000 1.112 100 N HN 1.395 nan 8.380 nan 0.000 0.552 101 S N -1.431 114.262 115.700 -0.012 0.000 3.711 101 S HA -0.262 4.208 4.470 0.001 0.000 0.374 101 S C 1.044 175.641 174.600 -0.005 0.000 0.969 101 S CA 1.387 59.583 58.200 -0.006 0.000 1.198 101 S CB -1.027 62.170 63.200 -0.005 0.000 0.903 101 S HN 0.534 nan 8.310 nan 0.000 0.493 102 E N 0.643 120.840 120.200 -0.006 0.000 2.158 102 E HA 0.024 4.374 4.350 0.001 0.000 0.191 102 E C 0.906 177.508 176.600 0.004 0.000 0.982 102 E CA 0.791 57.188 56.400 -0.005 0.000 0.823 102 E CB -0.024 29.670 29.700 -0.010 0.000 0.766 102 E HN 0.763 nan 8.360 nan 0.000 0.468 103 K N -0.478 119.927 120.400 0.009 0.000 3.192 103 K HA -0.189 4.131 4.320 0.001 0.000 0.278 103 K C 0.956 177.574 176.600 0.030 0.000 1.164 103 K CA 0.712 57.011 56.287 0.019 0.000 0.816 103 K CB -2.207 30.305 32.500 0.019 0.000 1.256 103 K HN 0.337 nan 8.250 nan 0.000 0.497 104 T N -2.035 112.534 114.554 0.025 0.000 2.851 104 T HA -0.109 4.242 4.350 0.001 0.000 0.262 104 T C 0.775 175.506 174.700 0.052 0.000 1.043 104 T CA 0.753 62.873 62.100 0.032 0.000 1.140 104 T CB -0.106 68.771 68.868 0.014 0.000 0.872 104 T HN 0.379 nan 8.240 nan 0.000 0.446 105 N N 2.765 121.486 118.700 0.035 0.000 2.727 105 N HA -0.148 4.593 4.740 0.001 0.000 0.251 105 N C -0.918 174.609 175.510 0.028 0.000 1.040 105 N CA 0.724 53.781 53.050 0.011 0.000 0.712 105 N CB -1.615 36.843 38.487 -0.048 0.000 0.912 105 N HN 0.619 nan 8.380 nan 0.000 0.545 106 N N 0.746 119.482 118.700 0.060 0.000 2.609 106 N HA 0.554 5.294 4.740 0.001 0.000 0.268 106 N C -0.378 175.204 175.510 0.120 0.000 1.106 106 N CA 0.526 53.619 53.050 0.073 0.000 0.823 106 N CB 1.147 39.649 38.487 0.024 0.000 1.263 106 N HN 0.520 nan 8.380 nan 0.000 0.533 107 G N 2.078 110.993 108.800 0.192 0.000 2.352 107 G HA2 0.224 4.185 3.960 0.001 0.000 0.303 107 G HA3 0.224 4.185 3.960 0.001 0.000 0.303 107 G C -1.619 173.454 174.900 0.288 0.000 1.593 107 G CA -0.804 44.436 45.100 0.233 0.000 0.963 107 G HN 0.325 nan 8.290 nan 0.000 0.685 108 I N 0.368 121.090 120.570 0.252 0.000 2.740 108 I HA 0.575 4.746 4.170 0.001 0.000 0.303 108 I C -0.573 175.542 176.117 -0.003 0.000 1.044 108 I CA -1.086 60.258 61.300 0.074 0.000 1.064 108 I CB 2.589 40.620 38.000 0.052 0.000 1.249 108 I HN 0.721 nan 8.210 nan 0.000 0.433 109 H N 4.585 123.378 119.070 -0.463 0.000 3.013 109 H HA 0.533 5.090 4.556 0.001 0.000 0.326 109 H C -1.980 173.016 175.328 -0.555 0.000 0.973 109 H CA -0.407 55.334 56.048 -0.512 0.000 1.369 109 H CB 0.753 30.245 29.762 -0.449 0.000 1.598 109 H HN 0.380 nan 8.280 nan 0.000 0.518 110 Y N 2.773 122.836 120.300 -0.395 0.000 2.650 110 Y HA 0.573 5.124 4.550 0.001 0.000 0.331 110 Y C 0.126 175.826 175.900 -0.334 0.000 1.082 110 Y CA -1.301 56.633 58.100 -0.276 0.000 1.171 110 Y CB 1.595 40.094 38.460 0.064 0.000 1.326 110 Y HN 0.525 nan 8.280 nan 0.000 0.513 111 R N 1.345 121.825 120.500 -0.033 0.000 2.518 111 R HA 0.525 4.865 4.340 0.001 0.000 0.296 111 R C -2.292 173.986 176.300 -0.037 0.000 1.080 111 R CA -0.290 55.776 56.100 -0.056 0.000 0.922 111 R CB 0.640 30.866 30.300 -0.122 0.000 1.184 111 R HN 0.694 nan 8.270 nan 0.000 0.445 112 L N 3.128 124.330 121.223 -0.035 0.000 2.325 112 L HA 0.463 4.804 4.340 0.001 0.000 0.279 112 L C 0.014 176.849 176.870 -0.059 0.000 1.054 112 L CA -0.746 54.036 54.840 -0.097 0.000 0.804 112 L CB 1.728 43.683 42.059 -0.174 0.000 1.200 112 L HN 0.568 nan 8.230 nan 0.000 0.436 113 Q N 3.276 123.029 119.800 -0.079 0.000 2.278 113 Q HA 0.604 4.944 4.340 0.001 0.000 0.257 113 Q C -1.596 174.354 176.000 -0.084 0.000 0.928 113 Q CA -0.482 55.288 55.803 -0.055 0.000 0.932 113 Q CB 1.224 29.929 28.738 -0.055 0.000 1.221 113 Q HN 0.564 nan 8.270 nan 0.000 0.434 114 L N 4.140 125.336 121.223 -0.044 0.000 2.362 114 L HA 0.538 4.879 4.340 0.001 0.000 0.271 114 L C -1.131 175.712 176.870 -0.045 0.000 1.002 114 L CA -1.222 53.556 54.840 -0.104 0.000 0.818 114 L CB 1.762 43.753 42.059 -0.114 0.000 1.298 114 L HN 0.559 nan 8.230 nan 0.000 0.420 115 L N 2.902 124.037 121.223 -0.147 0.000 2.325 115 L HA 0.513 4.854 4.340 0.001 0.000 0.281 115 L C -0.996 175.819 176.870 -0.091 0.000 1.004 115 L CA -0.131 54.684 54.840 -0.041 0.000 0.823 115 L CB 1.100 43.112 42.059 -0.078 0.000 1.236 115 L HN 0.269 nan 8.230 nan 0.000 0.415 116 Y N 1.760 122.069 120.300 0.014 0.000 2.432 116 Y HA 0.245 4.795 4.550 0.001 0.000 0.322 116 Y C 1.811 177.743 175.900 0.054 0.000 1.246 116 Y CA 0.360 58.488 58.100 0.047 0.000 1.268 116 Y CB 1.582 40.067 38.460 0.043 0.000 1.276 116 Y HN 0.771 nan 8.280 nan 0.000 0.499 117 S N 0.349 116.187 115.700 0.231 0.000 2.392 117 S HA -0.299 4.171 4.470 0.001 0.000 0.232 117 S C 1.180 175.849 174.600 0.116 0.000 1.041 117 S CA 1.946 60.236 58.200 0.151 0.000 1.026 117 S CB -0.645 62.631 63.200 0.128 0.000 0.845 117 S HN 0.859 nan 8.310 nan 0.000 0.465 118 N N 1.613 120.386 118.700 0.122 0.000 2.521 118 N HA 0.222 4.962 4.740 0.001 0.000 0.188 118 N C 1.294 176.844 175.510 0.067 0.000 1.146 118 N CA 0.747 53.843 53.050 0.075 0.000 0.893 118 N CB -0.834 37.684 38.487 0.052 0.000 0.975 118 N HN 0.795 nan 8.380 nan 0.000 0.451 119 G N -0.391 108.462 108.800 0.089 0.000 2.157 119 G HA2 -0.223 3.737 3.960 0.001 0.000 0.248 119 G HA3 -0.223 3.737 3.960 0.001 0.000 0.248 119 G C -0.303 174.639 174.900 0.069 0.000 0.979 119 G CA -0.147 44.993 45.100 0.067 0.000 0.650 119 G HN 0.296 nan 8.290 nan 0.000 0.529 120 I N 1.200 121.825 120.570 0.091 0.000 2.471 120 I HA 0.319 4.490 4.170 0.001 0.000 0.286 120 I C 1.068 177.271 176.117 0.144 0.000 1.079 120 I CA -0.129 61.212 61.300 0.068 0.000 1.398 120 I CB 1.019 39.007 38.000 -0.020 0.000 1.403 120 I HN 0.202 nan 8.210 nan 0.000 0.530 121 R N 3.750 124.305 120.500 0.091 0.000 2.573 121 R HA 0.655 4.995 4.340 0.001 0.000 0.272 121 R C -0.864 175.497 176.300 0.103 0.000 1.009 121 R CA -0.316 55.845 56.100 0.101 0.000 1.059 121 R CB 1.422 31.750 30.300 0.047 0.000 1.112 121 R HN 0.655 nan 8.270 nan 0.000 0.517 122 T N 1.854 116.478 114.554 0.117 0.000 3.291 122 T HA 0.151 4.501 4.350 0.001 0.000 0.344 122 T C -1.542 173.212 174.700 0.090 0.000 1.293 122 T CA -0.718 61.458 62.100 0.127 0.000 1.108 122 T CB 1.544 70.573 68.868 0.267 0.000 1.231 122 T HN 0.543 nan 8.240 nan 0.000 0.474 123 E N 1.614 121.854 120.200 0.067 0.000 2.277 123 E HA 0.565 4.916 4.350 0.001 0.000 0.274 123 E C -0.572 176.081 176.600 0.088 0.000 1.022 123 E CA -0.744 55.689 56.400 0.055 0.000 0.853 123 E CB 1.344 31.064 29.700 0.033 0.000 1.086 123 E HN 0.329 nan 8.360 nan 0.000 0.397 124 Q N 2.456 122.311 119.800 0.092 0.000 2.296 124 Q HA 0.140 4.481 4.340 0.001 0.000 0.254 124 Q C -1.819 174.284 176.000 0.171 0.000 0.936 124 Q CA -0.451 55.443 55.803 0.151 0.000 0.834 124 Q CB 1.159 30.002 28.738 0.175 0.000 1.340 124 Q HN 0.346 nan 8.270 nan 0.000 0.428 125 D N 3.231 123.754 120.400 0.206 0.000 2.350 125 D HA 0.283 4.924 4.640 0.001 0.000 0.249 125 D C -0.877 175.628 176.300 0.342 0.000 1.119 125 D CA 0.513 54.640 54.000 0.211 0.000 0.886 125 D CB 0.678 41.670 40.800 0.320 0.000 1.195 125 D HN 0.399 nan 8.370 nan 0.000 0.437 126 F N 2.335 122.291 119.950 0.010 0.000 2.574 126 F HA 0.309 4.836 4.527 0.001 0.000 0.313 126 F C -1.618 174.252 175.800 0.118 0.000 1.130 126 F CA -0.743 57.361 58.000 0.173 0.000 0.936 126 F CB 1.319 40.419 39.000 0.166 0.000 1.219 126 F HN 0.159 nan 8.300 nan 0.000 0.445 127 Y N 4.644 124.904 120.300 -0.067 0.000 2.373 127 Y HA 0.629 5.180 4.550 0.001 0.000 0.336 127 Y C -0.875 175.017 175.900 -0.014 0.000 0.979 127 Y CA -1.234 56.924 58.100 0.097 0.000 1.080 127 Y CB 1.992 40.475 38.460 0.037 0.000 1.190 127 Y HN 0.292 nan 8.280 nan 0.000 0.446 128 V N 5.354 125.471 119.914 0.339 0.000 2.370 128 V HA 0.660 4.780 4.120 0.001 0.000 0.283 128 V C -0.276 175.955 176.094 0.228 0.000 1.023 128 V CA -0.840 61.598 62.300 0.230 0.000 0.857 128 V CB 1.316 33.319 31.823 0.300 0.000 0.985 128 V HN 0.769 nan 8.190 nan 0.000 0.443 129 R N 4.418 125.001 120.500 0.138 0.000 2.764 129 R HA 0.688 5.029 4.340 0.001 0.000 0.270 129 R C -1.702 174.630 176.300 0.053 0.000 1.014 129 R CA -1.015 55.149 56.100 0.107 0.000 0.904 129 R CB 2.231 32.575 30.300 0.074 0.000 1.236 129 R HN 0.445 nan 8.270 nan 0.000 0.466 130 L N 3.272 124.498 121.223 0.004 0.000 2.307 130 L HA 0.602 4.942 4.340 0.001 0.000 0.284 130 L C 0.082 176.882 176.870 -0.116 0.000 1.023 130 L CA -0.870 53.928 54.840 -0.070 0.000 0.810 130 L CB 1.321 43.265 42.059 -0.193 0.000 1.231 130 L HN 0.558 nan 8.230 nan 0.000 0.423 131 I N -1.724 118.805 120.570 -0.069 0.000 2.797 131 I HA 0.488 4.658 4.170 0.001 0.000 0.307 131 I C -0.364 175.754 176.117 0.001 0.000 1.033 131 I CA -0.832 60.439 61.300 -0.048 0.000 1.071 131 I CB 2.173 40.163 38.000 -0.016 0.000 1.255 131 I HN 0.474 nan 8.210 nan 0.000 0.445 132 D N 2.737 123.150 120.400 0.021 0.000 2.389 132 D HA 0.046 4.686 4.640 0.001 0.000 0.247 132 D C 1.063 177.407 176.300 0.074 0.000 1.128 132 D CA 0.091 54.151 54.000 0.100 0.000 0.884 132 D CB 1.665 42.509 40.800 0.075 0.000 1.194 132 D HN 0.750 nan 8.370 nan 0.000 0.441 133 S N 3.330 119.084 115.700 0.090 0.000 2.489 133 S HA -0.098 4.373 4.470 0.001 0.000 0.228 133 S C 1.649 176.264 174.600 0.024 0.000 0.995 133 S CA 0.196 58.423 58.200 0.045 0.000 0.934 133 S CB 0.173 63.393 63.200 0.034 0.000 0.771 133 S HN 0.462 nan 8.310 nan 0.000 0.522 134 M N 2.318 121.934 119.600 0.027 0.000 2.556 134 M HA 0.095 4.576 4.480 0.001 0.000 0.259 134 M C 2.573 178.880 176.300 0.013 0.000 1.175 134 M CA 1.945 57.254 55.300 0.014 0.000 1.202 134 M CB -1.772 30.834 32.600 0.010 0.000 1.298 134 M HN 0.628 nan 8.290 nan 0.000 0.492 135 T N -2.197 112.367 114.554 0.017 0.000 2.985 135 T HA -0.025 4.325 4.350 0.001 0.000 0.266 135 T C 0.888 175.591 174.700 0.005 0.000 1.076 135 T CA 0.724 62.830 62.100 0.009 0.000 1.135 135 T CB 0.062 68.936 68.868 0.010 0.000 0.890 135 T HN 0.286 nan 8.240 nan 0.000 0.480 136 K N 0.581 120.987 120.400 0.009 0.000 3.391 136 K HA -0.136 4.184 4.320 0.001 0.000 0.307 136 K C -0.266 176.329 176.600 -0.009 0.000 1.304 136 K CA 0.656 56.944 56.287 0.001 0.000 0.904 136 K CB -2.073 30.426 32.500 -0.002 0.000 1.293 136 K HN 0.655 nan 8.250 nan 0.000 0.470 137 Q N -0.132 119.662 119.800 -0.010 0.000 2.214 137 Q HA 0.572 4.912 4.340 0.001 0.000 0.251 137 Q C 0.194 176.175 176.000 -0.033 0.000 0.936 137 Q CA -0.149 55.641 55.803 -0.020 0.000 0.894 137 Q CB 1.453 30.182 28.738 -0.016 0.000 1.252 137 Q HN 0.295 nan 8.270 nan 0.000 0.448 138 A N 2.810 125.606 122.820 -0.040 0.000 2.546 138 A HA 0.069 4.390 4.320 0.001 0.000 0.243 138 A C 0.252 177.791 177.584 -0.075 0.000 1.063 138 A CA -0.180 51.825 52.037 -0.054 0.000 0.757 138 A CB -0.028 18.948 19.000 -0.040 0.000 0.991 138 A HN 0.556 nan 8.150 nan 0.000 0.503 139 I N 2.494 122.981 120.570 -0.140 0.000 2.754 139 I HA 0.120 4.291 4.170 0.001 0.000 0.285 139 I C 0.309 176.363 176.117 -0.106 0.000 1.166 139 I CA 0.383 61.560 61.300 -0.204 0.000 1.417 139 I CB 0.837 38.528 38.000 -0.514 0.000 1.382 139 I HN 0.322 nan 8.210 nan 0.000 0.588 140 V N 6.476 126.351 119.914 -0.065 0.000 2.628 140 V HA 0.216 4.336 4.120 0.001 0.000 0.306 140 V C -0.491 175.625 176.094 0.036 0.000 1.045 140 V CA -0.898 61.403 62.300 0.002 0.000 0.905 140 V CB 1.787 33.613 31.823 0.004 0.000 0.997 140 V HN 0.526 nan 8.190 nan 0.000 0.436 141 Y N 2.532 122.812 120.300 -0.034 0.000 2.436 141 Y HA 0.327 4.877 4.550 0.001 0.000 0.343 141 Y C 0.838 176.734 175.900 -0.007 0.000 1.008 141 Y CA 0.059 58.148 58.100 -0.019 0.000 1.241 141 Y CB 0.944 39.390 38.460 -0.023 0.000 1.153 141 Y HN 0.784 nan 8.280 nan 0.000 0.521 142 E N 3.470 123.363 120.200 -0.513 0.000 2.624 142 E HA 0.233 4.583 4.350 0.001 0.000 0.210 142 E C 0.634 176.894 176.600 -0.566 0.000 0.997 142 E CA -0.254 55.915 56.400 -0.385 0.000 0.999 142 E CB 0.568 30.161 29.700 -0.179 0.000 1.040 142 E HN 0.843 nan 8.360 nan 0.000 0.469 143 G N 0.599 108.601 108.800 -1.330 0.000 2.634 143 G HA2 0.005 3.965 3.960 0.001 0.000 0.255 143 G HA3 0.005 3.965 3.960 0.001 0.000 0.255 143 G C 0.506 175.258 174.900 -0.246 0.000 1.205 143 G CA -0.323 44.278 45.100 -0.833 0.000 0.884 143 G HN 0.049 nan 8.290 nan 0.000 0.549 144 Q N -0.086 119.684 119.800 -0.049 0.000 2.204 144 Q HA 0.125 4.465 4.340 0.001 0.000 0.209 144 Q C -0.281 175.761 176.000 0.071 0.000 0.861 144 Q CA -0.196 55.615 55.803 0.014 0.000 0.971 144 Q CB 0.687 29.422 28.738 -0.005 0.000 1.095 144 Q HN 0.492 nan 8.270 nan 0.000 0.486 145 D N 0.841 121.331 120.400 0.149 0.000 2.264 145 D HA 0.126 4.767 4.640 0.001 0.000 0.249 145 D C 0.474 176.818 176.300 0.072 0.000 1.070 145 D CA -0.082 53.984 54.000 0.110 0.000 0.912 145 D CB 1.742 42.618 40.800 0.126 0.000 1.193 145 D HN -0.165 nan 8.370 nan 0.000 0.427 146 K N 1.356 121.779 120.400 0.037 0.000 2.348 146 K HA 0.047 4.368 4.320 0.001 0.000 0.194 146 K C 0.197 176.799 176.600 0.003 0.000 1.052 146 K CA -0.139 56.160 56.287 0.021 0.000 1.004 146 K CB 0.139 32.650 32.500 0.017 0.000 0.873 146 K HN 0.202 nan 8.250 nan 0.000 0.523 147 N N 1.215 119.912 118.700 -0.005 0.000 2.401 147 N HA 0.101 4.842 4.740 0.001 0.000 0.255 147 N C -2.203 173.277 175.510 -0.051 0.000 1.110 147 N CA -2.072 50.963 53.050 -0.024 0.000 0.949 147 N CB 1.389 39.861 38.487 -0.025 0.000 1.110 147 N HN -0.098 nan 8.380 nan 0.000 0.490 148 P HA -0.137 nan 4.420 nan 0.000 0.218 148 P C 0.577 177.789 177.300 -0.147 0.000 1.146 148 P CA 1.130 64.179 63.100 -0.086 0.000 0.813 148 P CB 0.309 31.970 31.700 -0.064 0.000 0.778 149 E N -1.158 118.961 120.200 -0.134 0.000 2.265 149 E HA -0.090 4.261 4.350 0.001 0.000 0.196 149 E C 1.688 178.148 176.600 -0.233 0.000 0.996 149 E CA 0.954 57.243 56.400 -0.185 0.000 0.832 149 E CB -0.411 29.218 29.700 -0.118 0.000 0.756 149 E HN 0.336 nan 8.360 nan 0.000 0.491 150 M N -0.336 119.154 119.600 -0.183 0.000 2.476 150 M HA -0.003 4.477 4.480 0.001 0.000 0.262 150 M C 1.080 177.179 176.300 -0.334 0.000 1.111 150 M CA 0.303 55.495 55.300 -0.179 0.000 1.127 150 M CB -0.393 32.162 32.600 -0.074 0.000 1.376 150 M HN -0.021 nan 8.290 nan 0.000 0.465 151 C N 3.322 122.362 119.300 -0.433 0.000 3.183 151 C HA 0.310 4.770 4.460 0.001 0.000 0.545 151 C C 0.761 175.103 174.990 -1.081 0.000 1.044 151 C CA -0.316 58.165 59.018 -0.894 0.000 1.117 151 C CB -2.070 25.429 27.740 -0.402 0.000 1.393 151 C HN 0.320 nan 8.230 nan 0.000 0.611 152 R N 0.282 120.136 120.500 -1.076 0.000 2.629 152 R HA 0.269 4.609 4.340 0.001 0.000 0.266 152 R C 0.100 176.274 176.300 -0.209 0.000 1.051 152 R CA -0.724 55.067 56.100 -0.516 0.000 0.895 152 R CB 1.455 31.522 30.300 -0.389 0.000 1.246 152 R HN 0.070 nan 8.270 nan 0.000 0.459 153 V N 1.505 121.412 119.914 -0.010 0.000 2.407 153 V HA 0.023 4.144 4.120 0.001 0.000 0.245 153 V C 0.729 176.884 176.094 0.101 0.000 1.041 153 V CA 1.231 63.587 62.300 0.093 0.000 1.040 153 V CB -0.098 31.752 31.823 0.046 0.000 0.671 153 V HN 0.439 nan 8.190 nan 0.000 0.455 154 L N 0.193 121.488 121.223 0.121 0.000 2.346 154 L HA 0.574 4.915 4.340 0.001 0.000 0.276 154 L C -0.964 176.032 176.870 0.209 0.000 1.006 154 L CA -0.118 54.840 54.840 0.196 0.000 0.817 154 L CB 1.968 44.185 42.059 0.264 0.000 1.272 154 L HN 0.081 nan 8.230 nan 0.000 0.421 155 L N 1.660 122.985 121.223 0.169 0.000 2.381 155 L HA 0.607 4.948 4.340 0.001 0.000 0.268 155 L C -0.001 176.994 176.870 0.210 0.000 0.997 155 L CA -0.636 54.310 54.840 0.177 0.000 0.818 155 L CB 2.515 44.580 42.059 0.009 0.000 1.310 155 L HN 0.593 nan 8.230 nan 0.000 0.416 156 T N -3.669 111.035 114.554 0.251 0.000 2.934 156 T HA 0.229 4.580 4.350 0.001 0.000 0.283 156 T C 0.821 175.685 174.700 0.273 0.000 1.005 156 T CA -0.296 61.905 62.100 0.168 0.000 1.041 156 T CB 1.499 70.185 68.868 -0.304 0.000 1.042 156 T HN 0.707 nan 8.240 nan 0.000 0.505 157 H N 1.219 120.454 119.070 0.276 0.000 2.256 157 H HA -0.059 4.497 4.556 0.001 0.000 0.299 157 H C 1.901 177.251 175.328 0.037 0.000 1.071 157 H CA 2.450 58.604 56.048 0.176 0.000 1.280 157 H CB -0.263 29.374 29.762 -0.209 0.000 1.370 157 H HN 0.861 nan 8.280 nan 0.000 0.490 158 E N -0.440 119.671 120.200 -0.148 0.000 2.171 158 E HA -0.164 4.186 4.350 0.001 0.000 0.197 158 E C 2.107 178.606 176.600 -0.168 0.000 0.997 158 E CA 1.019 57.300 56.400 -0.199 0.000 0.810 158 E CB -0.159 29.500 29.700 -0.069 0.000 0.738 158 E HN 0.470 nan 8.360 nan 0.000 0.467 159 I N 0.256 120.764 120.570 -0.104 0.000 2.454 159 I HA -0.214 3.957 4.170 0.001 0.000 0.254 159 I C 1.720 177.815 176.117 -0.038 0.000 1.156 159 I CA 1.518 62.824 61.300 0.010 0.000 1.433 159 I CB 0.116 38.233 38.000 0.195 0.000 1.082 159 I HN 0.105 nan 8.210 nan 0.000 0.432 160 M N -1.413 118.122 119.600 -0.108 0.000 2.337 160 M HA 0.152 4.632 4.480 0.001 0.000 0.256 160 M C 0.620 176.830 176.300 -0.150 0.000 1.075 160 M CA -0.120 55.118 55.300 -0.103 0.000 1.024 160 M CB 0.311 32.875 32.600 -0.061 0.000 1.429 160 M HN 0.270 nan 8.290 nan 0.000 0.497 161 C N 1.733 120.866 119.300 -0.278 0.000 2.435 161 C HA 0.301 4.762 4.460 0.001 0.000 0.375 161 C C 2.017 176.942 174.990 -0.109 0.000 1.281 161 C CA -0.068 58.799 59.018 -0.251 0.000 1.963 161 C CB 0.610 28.047 27.740 -0.506 0.000 2.490 161 C HN 0.629 nan 8.230 nan 0.000 0.557 162 S N 4.710 120.379 115.700 -0.051 0.000 2.489 162 S HA -0.032 4.438 4.470 0.001 0.000 0.228 162 S C 1.742 176.333 174.600 -0.015 0.000 0.995 162 S CA 0.540 58.724 58.200 -0.026 0.000 0.934 162 S CB -0.263 62.929 63.200 -0.013 0.000 0.771 162 S HN 0.916 nan 8.310 nan 0.000 0.522 163 R N 0.137 120.634 120.500 -0.006 0.000 2.055 163 R HA 0.120 4.460 4.340 0.001 0.000 0.226 163 R C 2.508 178.809 176.300 0.000 0.000 1.135 163 R CA 1.510 57.612 56.100 0.004 0.000 0.959 163 R CB -0.904 29.407 30.300 0.019 0.000 0.854 163 R HN 0.436 nan 8.270 nan 0.000 0.431 164 C N 0.053 119.352 119.300 -0.001 0.000 2.429 164 C HA -0.135 4.325 4.460 0.001 0.000 0.277 164 C C 2.813 177.795 174.990 -0.014 0.000 1.262 164 C CA 0.316 59.331 59.018 -0.006 0.000 1.733 164 C CB -0.761 26.967 27.740 -0.020 0.000 2.010 164 C HN 0.636 nan 8.230 nan 0.000 0.483 165 C N 0.453 119.738 119.300 -0.026 0.000 2.419 165 C HA -0.099 4.362 4.460 0.001 0.000 0.283 165 C C 1.651 176.640 174.990 -0.003 0.000 1.373 165 C CA 1.143 60.155 59.018 -0.011 0.000 1.781 165 C CB -1.458 26.273 27.740 -0.016 0.000 1.886 165 C HN 0.598 nan 8.230 nan 0.000 0.520 166 D N 0.361 120.758 120.400 -0.005 0.000 2.325 166 D HA 0.039 4.679 4.640 0.001 0.000 0.225 166 D C 0.804 177.102 176.300 -0.002 0.000 1.096 166 D CA 0.237 54.236 54.000 -0.002 0.000 0.844 166 D CB -0.060 40.738 40.800 -0.004 0.000 0.925 166 D HN 0.178 nan 8.370 nan 0.000 0.513 167 K N 0.229 120.628 120.400 -0.001 0.000 3.069 167 K HA -0.175 4.145 4.320 0.001 0.000 0.267 167 K C -0.279 176.318 176.600 -0.006 0.000 1.082 167 K CA 0.641 56.927 56.287 -0.002 0.000 0.782 167 K CB -1.310 31.189 32.500 -0.001 0.000 1.230 167 K HN 0.219 nan 8.250 nan 0.000 0.488 168 K N 0.730 121.126 120.400 -0.005 0.000 2.110 168 K HA 0.306 4.627 4.320 0.001 0.000 0.263 168 K C 0.352 176.946 176.600 -0.010 0.000 0.975 168 K CA -0.489 55.794 56.287 -0.008 0.000 0.895 168 K CB 1.235 33.731 32.500 -0.006 0.000 1.060 168 K HN 0.029 nan 8.250 nan 0.000 0.448 169 S N 0.772 116.462 115.700 -0.017 0.000 2.561 169 S HA -0.074 4.396 4.470 0.001 0.000 0.294 169 S C 0.285 174.871 174.600 -0.022 0.000 1.294 169 S CA -0.260 57.925 58.200 -0.025 0.000 1.055 169 S CB -0.023 63.159 63.200 -0.029 0.000 0.819 169 S HN 0.647 nan 8.310 nan 0.000 0.503 170 C N 2.926 122.207 119.300 -0.033 0.000 2.607 170 C HA 0.629 5.089 4.460 0.001 0.000 0.350 170 C C 1.368 176.307 174.990 -0.085 0.000 1.101 170 C CA -0.399 58.602 59.018 -0.029 0.000 1.282 170 C CB 0.222 27.980 27.740 0.030 0.000 1.825 170 C HN 1.028 nan 8.230 nan 0.000 0.460 171 G N 3.483 112.225 108.800 -0.097 0.000 2.559 171 G HA2 -0.107 3.853 3.960 0.001 0.000 0.216 171 G HA3 -0.107 3.853 3.960 0.001 0.000 0.216 171 G C 0.999 175.771 174.900 -0.213 0.000 1.126 171 G CA 0.928 45.950 45.100 -0.131 0.000 0.778 171 G HN 0.850 nan 8.290 nan 0.000 0.543 172 N N -0.430 118.100 118.700 -0.283 0.000 2.368 172 N HA 0.080 4.821 4.740 0.001 0.000 0.176 172 N C 2.093 177.234 175.510 -0.616 0.000 1.021 172 N CA -0.177 52.553 53.050 -0.534 0.000 0.888 172 N CB -0.068 37.955 38.487 -0.773 0.000 0.995 172 N HN 0.050 nan 8.380 nan 0.000 0.437 173 R N 1.249 121.524 120.500 -0.376 0.000 2.105 173 R HA -0.091 4.250 4.340 0.001 0.000 0.239 173 R C 0.920 177.047 176.300 -0.288 0.000 1.135 173 R CA 1.308 57.261 56.100 -0.245 0.000 0.967 173 R CB -0.198 30.044 30.300 -0.097 0.000 0.861 173 R HN 0.300 nan 8.270 nan 0.000 0.442 174 N N 0.551 119.092 118.700 -0.266 0.000 2.104 174 N HA -0.163 4.577 4.740 0.001 0.000 0.190 174 N C 1.430 176.719 175.510 -0.369 0.000 1.024 174 N CA 1.314 54.209 53.050 -0.258 0.000 0.853 174 N CB -0.151 38.217 38.487 -0.199 0.000 1.008 174 N HN 0.311 nan 8.380 nan 0.000 0.424 175 E N -0.837 119.096 120.200 -0.446 0.000 2.340 175 E HA 0.124 4.474 4.350 0.001 0.000 0.198 175 E C 0.063 176.168 176.600 -0.826 0.000 0.961 175 E CA 0.519 56.609 56.400 -0.517 0.000 0.905 175 E CB 0.548 30.024 29.700 -0.373 0.000 0.884 175 E HN 0.114 nan 8.360 nan 0.000 0.491 176 T N 2.974 117.025 114.554 -0.839 0.000 3.741 176 T HA 0.188 4.539 4.350 0.001 0.000 0.242 176 T C -2.704 171.638 174.700 -0.598 0.000 1.042 176 T CA -1.041 60.520 62.100 -0.898 0.000 1.278 176 T CB 1.300 69.563 68.868 -1.009 0.000 0.994 176 T HN 0.006 nan 8.240 nan 0.000 0.594 177 P HA 0.200 nan 4.420 nan 0.000 0.268 177 P C 0.694 177.954 177.300 -0.066 0.000 1.204 177 P CA 0.149 63.092 63.100 -0.261 0.000 0.768 177 P CB 1.242 32.792 31.700 -0.250 0.000 0.842 178 S N 1.143 116.822 115.700 -0.035 0.000 2.345 178 S HA -0.075 4.395 4.470 0.001 0.000 0.220 178 S C 0.472 175.154 174.600 0.136 0.000 1.031 178 S CA 1.091 59.285 58.200 -0.011 0.000 0.996 178 S CB -0.525 62.551 63.200 -0.207 0.000 0.882 178 S HN 0.599 nan 8.310 nan 0.000 0.445 179 D N 2.823 123.281 120.400 0.096 0.000 2.401 179 D HA 0.243 4.883 4.640 0.001 0.000 0.254 179 D C -2.472 173.796 176.300 -0.052 0.000 1.192 179 D CA -1.422 52.628 54.000 0.084 0.000 0.885 179 D CB 0.258 41.074 40.800 0.027 0.000 1.147 179 D HN 0.120 nan 8.370 nan 0.000 0.478 180 P HA -0.039 nan 4.420 nan 0.000 0.267 180 P C -0.263 176.850 177.300 -0.312 0.000 1.200 180 P CA -0.147 62.648 63.100 -0.508 0.000 0.772 180 P CB 0.627 31.644 31.700 -1.138 0.000 0.855 181 V N 5.086 124.858 119.914 -0.236 0.000 2.406 181 V HA 0.189 4.310 4.120 0.001 0.000 0.272 181 V C 0.690 176.683 176.094 -0.169 0.000 1.043 181 V CA -0.286 61.935 62.300 -0.131 0.000 0.915 181 V CB 0.546 32.370 31.823 0.002 0.000 0.988 181 V HN 0.388 nan 8.190 nan 0.000 0.466 182 I N 6.520 127.002 120.570 -0.147 0.000 2.347 182 I HA 0.275 4.446 4.170 0.001 0.000 0.294 182 I C -0.047 176.026 176.117 -0.074 0.000 1.090 182 I CA 0.247 61.466 61.300 -0.136 0.000 1.314 182 I CB 0.375 38.282 38.000 -0.155 0.000 1.423 182 I HN 0.436 nan 8.210 nan 0.000 0.503 183 I N 6.097 126.656 120.570 -0.018 0.000 2.331 183 I HA 0.129 4.299 4.170 0.001 0.000 0.292 183 I C 0.142 176.321 176.117 0.103 0.000 0.998 183 I CA -0.507 60.826 61.300 0.055 0.000 1.267 183 I CB 0.899 38.958 38.000 0.097 0.000 1.386 183 I HN 0.548 nan 8.210 nan 0.000 0.476 184 D N 6.421 126.863 120.400 0.071 0.000 2.745 184 D HA -0.239 4.402 4.640 0.001 0.000 0.225 184 D C 1.133 177.439 176.300 0.011 0.000 1.212 184 D CA 0.843 54.883 54.000 0.067 0.000 0.632 184 D CB -0.477 40.411 40.800 0.147 0.000 0.994 184 D HN 0.724 nan 8.370 nan 0.000 0.407 185 R N -2.489 117.948 120.500 -0.105 0.000 3.075 185 R HA -0.323 4.017 4.340 0.001 0.000 0.235 185 R C 1.354 177.338 176.300 -0.527 0.000 0.799 185 R CA 2.295 58.199 56.100 -0.326 0.000 1.783 185 R CB -1.627 28.432 30.300 -0.401 0.000 1.344 185 R HN 0.368 nan 8.270 nan 0.000 0.587 186 F N -1.109 118.676 119.950 -0.275 0.000 2.704 186 F HA 0.335 4.863 4.527 0.001 0.000 0.304 186 F C 0.469 176.031 175.800 -0.398 0.000 1.094 186 F CA -0.275 57.499 58.000 -0.378 0.000 1.275 186 F CB 0.532 39.247 39.000 -0.475 0.000 1.073 186 F HN -0.176 nan 8.300 nan 0.000 0.586 187 F N 1.109 121.078 119.950 0.031 0.000 2.425 187 F HA 0.563 5.091 4.527 0.001 0.000 0.331 187 F C -0.135 175.595 175.800 -0.116 0.000 1.085 187 F CA -1.783 56.200 58.000 -0.028 0.000 1.028 187 F CB 1.449 40.451 39.000 0.002 0.000 1.177 187 F HN -0.388 nan 8.300 nan 0.000 0.487 188 L N 3.852 125.123 121.223 0.080 0.000 2.491 188 L HA 0.356 4.697 4.340 0.001 0.000 0.267 188 L C -1.178 175.569 176.870 -0.204 0.000 0.971 188 L CA -0.390 54.366 54.840 -0.140 0.000 0.857 188 L CB 1.579 43.525 42.059 -0.189 0.000 1.226 188 L HN 0.679 nan 8.230 nan 0.000 0.408 189 K N 4.435 124.631 120.400 -0.339 0.000 2.235 189 K HA 0.535 4.855 4.320 0.001 0.000 0.266 189 K C -1.479 174.674 176.600 -0.745 0.000 0.980 189 K CA -0.448 55.571 56.287 -0.448 0.000 0.849 189 K CB 1.321 33.597 32.500 -0.373 0.000 1.098 189 K HN 0.329 nan 8.250 nan 0.000 0.445 190 F N 3.742 123.133 119.950 -0.931 0.000 2.422 190 F HA 0.443 4.970 4.527 0.001 0.000 0.333 190 F C -0.506 174.749 175.800 -0.907 0.000 1.095 190 F CA -0.460 57.019 58.000 -0.867 0.000 1.038 190 F CB 1.007 39.232 39.000 -1.291 0.000 1.156 190 F HN 0.358 nan 8.300 nan 0.000 0.483 191 F N 4.463 124.383 119.950 -0.050 0.000 2.499 191 F HA 0.642 5.169 4.527 0.001 0.000 0.333 191 F C -0.788 175.078 175.800 0.111 0.000 1.138 191 F CA -0.633 57.375 58.000 0.013 0.000 0.945 191 F CB 1.116 40.104 39.000 -0.020 0.000 1.181 191 F HN 0.133 nan 8.300 nan 0.000 0.435 192 L N 2.235 123.510 121.223 0.086 0.000 2.332 192 L HA 0.679 5.020 4.340 0.001 0.000 0.242 192 L C -1.028 175.693 176.870 -0.249 0.000 1.127 192 L CA -1.047 53.788 54.840 -0.007 0.000 0.948 192 L CB 2.219 44.200 42.059 -0.130 0.000 1.553 192 L HN 0.460 nan 8.230 nan 0.000 0.419 193 K N -0.378 119.908 120.400 -0.189 0.000 2.557 193 K HA 0.544 4.865 4.320 0.001 0.000 0.257 193 K C -1.920 174.750 176.600 0.117 0.000 0.933 193 K CA -0.479 55.684 56.287 -0.207 0.000 0.820 193 K CB 1.751 33.665 32.500 -0.977 0.000 1.330 193 K HN 0.664 nan 8.250 nan 0.000 0.432 194 C N 3.411 122.852 119.300 0.235 0.000 2.319 194 C HA 0.554 5.015 4.460 0.001 0.000 0.335 194 C C -0.047 175.003 174.990 0.100 0.000 1.274 194 C CA -0.427 58.711 59.018 0.200 0.000 1.806 194 C CB -0.055 27.814 27.740 0.214 0.000 2.329 194 C HN 0.989 nan 8.230 nan 0.000 0.524 195 N N 2.616 121.385 118.700 0.116 0.000 2.416 195 N HA 0.264 5.005 4.740 0.001 0.000 0.267 195 N C -0.827 174.818 175.510 0.224 0.000 1.294 195 N CA 0.101 53.226 53.050 0.126 0.000 0.891 195 N CB 0.150 38.694 38.487 0.095 0.000 1.238 195 N HN 0.834 nan 8.380 nan 0.000 0.508 196 Q N 0.403 120.329 119.800 0.210 0.000 2.292 196 Q HA 0.425 4.766 4.340 0.001 0.000 0.270 196 Q C -1.400 174.757 176.000 0.262 0.000 1.024 196 Q CA -0.637 55.287 55.803 0.202 0.000 0.768 196 Q CB 0.566 29.411 28.738 0.179 0.000 1.250 196 Q HN 0.131 nan 8.270 nan 0.000 0.447 197 N N 1.925 120.715 118.700 0.149 0.000 2.479 197 N HA 0.056 4.796 4.740 0.001 0.000 0.257 197 N C 0.430 176.050 175.510 0.184 0.000 1.232 197 N CA -0.030 53.078 53.050 0.096 0.000 0.920 197 N CB 0.573 39.083 38.487 0.040 0.000 1.105 197 N HN 0.703 nan 8.380 nan 0.000 0.444 198 C N 0.511 119.779 119.300 -0.054 0.000 2.446 198 C HA 0.003 4.464 4.460 0.001 0.000 0.277 198 C C 0.972 176.018 174.990 0.095 0.000 1.275 198 C CA 0.298 59.249 59.018 -0.113 0.000 1.727 198 C CB -0.789 26.867 27.740 -0.140 0.000 2.010 198 C HN 0.532 nan 8.230 nan 0.000 0.486 199 L N 1.333 122.634 121.223 0.129 0.000 2.257 199 L HA 0.204 4.544 4.340 0.001 0.000 0.290 199 L C 0.929 177.841 176.870 0.071 0.000 1.044 199 L CA -0.200 54.705 54.840 0.108 0.000 0.810 199 L CB 0.953 43.098 42.059 0.144 0.000 1.193 199 L HN 0.152 nan 8.230 nan 0.000 0.425 200 K N 1.483 121.915 120.400 0.053 0.000 2.148 200 K HA -0.037 4.283 4.320 0.001 0.000 0.204 200 K C 0.186 176.796 176.600 0.016 0.000 1.050 200 K CA 1.116 57.420 56.287 0.028 0.000 0.942 200 K CB 0.059 32.571 32.500 0.020 0.000 0.724 200 K HN 0.526 nan 8.250 nan 0.000 0.446 201 N N -1.867 116.847 118.700 0.023 0.000 2.831 201 N HA 0.444 5.185 4.740 0.001 0.000 0.276 201 N C -1.267 174.257 175.510 0.024 0.000 1.416 201 N CA -0.456 52.604 53.050 0.017 0.000 0.799 201 N CB 1.290 39.783 38.487 0.010 0.000 1.554 201 N HN 0.027 nan 8.380 nan 0.000 0.541 202 A N -0.399 122.432 122.820 0.018 0.000 2.256 202 A HA 0.724 5.045 4.320 0.001 0.000 0.276 202 A C 0.700 178.297 177.584 0.021 0.000 1.259 202 A CA 0.540 52.590 52.037 0.021 0.000 0.813 202 A CB -0.964 18.045 19.000 0.015 0.000 1.200 202 A HN 1.104 nan 8.150 nan 0.000 0.506 203 G N -0.990 107.822 108.800 0.020 0.000 2.795 203 G HA2 -0.104 3.856 3.960 0.001 0.000 0.664 203 G HA3 -0.104 3.856 3.960 0.001 0.000 0.664 203 G C -0.229 174.681 174.900 0.016 0.000 1.381 203 G CA 0.025 45.133 45.100 0.014 0.000 0.853 203 G HN 1.353 nan 8.290 nan 0.000 0.545 204 N N 1.515 120.219 118.700 0.006 0.000 2.454 204 N HA 0.428 5.168 4.740 0.001 0.000 0.260 204 N C -1.308 174.200 175.510 -0.004 0.000 1.218 204 N CA -0.320 52.730 53.050 0.000 0.000 0.904 204 N CB 0.480 38.961 38.487 -0.010 0.000 1.065 204 N HN 0.552 nan 8.380 nan 0.000 0.462 205 P HA -0.011 nan 4.420 nan 0.000 0.264 205 P C -0.712 176.569 177.300 -0.032 0.000 1.193 205 P CA 0.332 63.421 63.100 -0.018 0.000 0.763 205 P CB 0.527 32.196 31.700 -0.053 0.000 0.810 206 R N 2.182 122.668 120.500 -0.022 0.000 2.935 206 R HA 0.226 4.566 4.340 0.001 0.000 0.354 206 R C -0.809 175.475 176.300 -0.026 0.000 1.206 206 R CA -0.189 55.897 56.100 -0.023 0.000 1.082 206 R CB -0.044 30.249 30.300 -0.012 0.000 1.431 206 R HN 0.468 nan 8.270 nan 0.000 0.582 207 D N 0.250 120.624 120.400 -0.043 0.000 2.751 207 D HA 0.069 4.710 4.640 0.001 0.000 0.236 207 D C -0.752 175.497 176.300 -0.085 0.000 1.196 207 D CA -0.483 53.491 54.000 -0.044 0.000 0.741 207 D CB 1.170 41.959 40.800 -0.019 0.000 1.474 207 D HN 0.041 nan 8.370 nan 0.000 0.452 208 M N 2.562 122.111 119.600 -0.085 0.000 3.101 208 M HA 0.214 4.695 4.480 0.001 0.000 0.307 208 M C 0.008 176.242 176.300 -0.111 0.000 1.315 208 M CA -0.462 54.758 55.300 -0.134 0.000 0.734 208 M CB 0.136 32.669 32.600 -0.113 0.000 1.392 208 M HN 0.332 nan 8.290 nan 0.000 0.496 209 R N 1.457 121.905 120.500 -0.086 0.000 2.340 209 R HA 0.362 4.703 4.340 0.001 0.000 0.300 209 R C -0.539 175.704 176.300 -0.095 0.000 1.069 209 R CA 0.144 56.227 56.100 -0.028 0.000 0.984 209 R CB 0.818 31.148 30.300 0.051 0.000 1.003 209 R HN 0.206 nan 8.270 nan 0.000 0.459 210 R N 3.585 124.057 120.500 -0.045 0.000 2.795 210 R HA 0.400 4.741 4.340 0.001 0.000 0.275 210 R C -1.027 175.334 176.300 0.102 0.000 0.981 210 R CA -0.806 55.239 56.100 -0.092 0.000 0.917 210 R CB 1.047 31.311 30.300 -0.060 0.000 1.202 210 R HN 0.380 nan 8.270 nan 0.000 0.469 211 F N 0.463 120.415 119.950 0.003 0.000 2.457 211 F HA 0.533 5.060 4.527 0.001 0.000 0.330 211 F C 0.521 176.284 175.800 -0.061 0.000 1.069 211 F CA -0.970 57.015 58.000 -0.026 0.000 1.009 211 F CB 0.795 39.774 39.000 -0.034 0.000 1.276 211 F HN 0.127 nan 8.300 nan 0.000 0.492 212 Q N 0.111 120.002 119.800 0.151 0.000 2.309 212 Q HA 0.469 4.810 4.340 0.001 0.000 0.273 212 Q C -1.594 174.398 176.000 -0.013 0.000 1.040 212 Q CA -0.876 54.933 55.803 0.010 0.000 0.834 212 Q CB 3.233 31.963 28.738 -0.013 0.000 1.345 212 Q HN 0.310 nan 8.270 nan 0.000 0.414 213 V N 2.216 122.080 119.914 -0.083 0.000 2.488 213 V HA 0.250 4.371 4.120 0.001 0.000 0.277 213 V C -0.403 175.685 176.094 -0.010 0.000 1.046 213 V CA -0.304 61.959 62.300 -0.061 0.000 0.986 213 V CB 1.385 33.096 31.823 -0.186 0.000 0.989 213 V HN 0.529 nan 8.190 nan 0.000 0.475 214 V N 7.620 127.540 119.914 0.009 0.000 2.407 214 V HA 0.602 4.723 4.120 0.001 0.000 0.291 214 V C -0.353 175.728 176.094 -0.022 0.000 1.018 214 V CA -0.416 61.896 62.300 0.020 0.000 0.842 214 V CB 2.028 33.854 31.823 0.004 0.000 0.996 214 V HN 0.761 nan 8.190 nan 0.000 0.426 215 V N 4.316 124.197 119.914 -0.054 0.000 2.472 215 V HA 0.991 5.111 4.120 0.001 0.000 0.290 215 V C -0.231 175.727 176.094 -0.225 0.000 1.037 215 V CA 0.082 62.255 62.300 -0.211 0.000 0.908 215 V CB 1.421 33.109 31.823 -0.224 0.000 0.985 215 V HN 1.103 nan 8.190 nan 0.000 0.454 216 S N 2.095 117.586 115.700 -0.349 0.000 2.547 216 S HA 0.418 4.889 4.470 0.001 0.000 0.270 216 S C 0.377 174.883 174.600 -0.156 0.000 1.150 216 S CA 0.272 58.361 58.200 -0.185 0.000 0.850 216 S CB 2.042 65.176 63.200 -0.110 0.000 1.118 216 S HN 1.073 nan 8.310 nan 0.000 0.461 217 T N 2.062 116.609 114.554 -0.010 0.000 3.043 217 T HA 0.229 4.580 4.350 0.001 0.000 0.263 217 T C 0.614 175.410 174.700 0.160 0.000 1.094 217 T CA 1.261 63.452 62.100 0.152 0.000 1.127 217 T CB -0.253 68.716 68.868 0.168 0.000 0.905 217 T HN 0.712 nan 8.240 nan 0.000 0.490 218 T N 0.577 115.085 114.554 -0.075 0.000 2.943 218 T HA 0.402 4.753 4.350 0.001 0.000 0.284 218 T C 1.426 175.660 174.700 -0.777 0.000 1.015 218 T CA -0.695 61.212 62.100 -0.320 0.000 1.042 218 T CB 1.887 70.648 68.868 -0.179 0.000 1.055 218 T HN -0.151 nan 8.240 nan 0.000 0.500 219 V N 1.058 120.363 119.914 -1.015 0.000 2.358 219 V HA -0.068 4.053 4.120 0.001 0.000 0.246 219 V C 1.375 177.254 176.094 -0.360 0.000 1.047 219 V CA 1.050 62.859 62.300 -0.819 0.000 1.035 219 V CB -0.542 30.965 31.823 -0.526 0.000 0.658 219 V HN 0.751 nan 8.190 nan 0.000 0.452 220 N N 1.126 119.667 118.700 -0.265 0.000 2.359 220 N HA -0.023 4.717 4.740 0.001 0.000 0.261 220 N C 0.632 176.059 175.510 -0.139 0.000 1.267 220 N CA 0.668 53.621 53.050 -0.161 0.000 0.864 220 N CB 1.627 40.037 38.487 -0.128 0.000 1.063 220 N HN 0.330 nan 8.380 nan 0.000 0.474 221 V N -0.347 119.506 119.914 -0.102 0.000 3.578 221 V HA 0.145 4.266 4.120 0.001 0.000 0.290 221 V C 0.904 176.957 176.094 -0.068 0.000 1.376 221 V CA 0.448 62.701 62.300 -0.077 0.000 1.083 221 V CB -0.085 31.704 31.823 -0.057 0.000 0.911 221 V HN 0.576 nan 8.190 nan 0.000 0.433 222 D N 0.582 120.934 120.400 -0.080 0.000 2.339 222 D HA 0.270 4.910 4.640 0.001 0.000 0.217 222 D C 1.262 177.483 176.300 -0.131 0.000 1.050 222 D CA 0.579 54.528 54.000 -0.086 0.000 0.856 222 D CB 0.160 40.914 40.800 -0.077 0.000 0.922 222 D HN 0.489 nan 8.370 nan 0.000 0.518 223 G N -0.457 108.263 108.800 -0.132 0.000 2.570 223 G HA2 0.065 4.025 3.960 0.001 0.000 0.276 223 G HA3 0.065 4.025 3.960 0.001 0.000 0.276 223 G C -0.240 174.526 174.900 -0.223 0.000 1.346 223 G CA -0.644 44.346 45.100 -0.183 0.000 1.034 223 G HN 0.300 nan 8.290 nan 0.000 0.512 224 H N -0.136 118.932 119.070 -0.003 0.000 2.878 224 H HA 0.261 4.818 4.556 0.001 0.000 0.290 224 H C 0.702 176.036 175.328 0.009 0.000 1.065 224 H CA -0.108 55.946 56.048 0.010 0.000 1.477 224 H CB 0.588 30.361 29.762 0.019 0.000 1.484 224 H HN 0.363 nan 8.280 nan 0.000 0.504 225 V N 1.787 121.764 119.914 0.105 0.000 3.234 225 V HA 0.329 4.450 4.120 0.001 0.000 0.317 225 V C 0.766 176.908 176.094 0.081 0.000 1.147 225 V CA -0.819 61.515 62.300 0.057 0.000 1.037 225 V CB 1.519 33.356 31.823 0.023 0.000 1.148 225 V HN 0.629 nan 8.190 nan 0.000 0.455 226 L N 0.727 121.986 121.223 0.060 0.000 2.286 226 L HA 0.708 5.048 4.340 0.001 0.000 0.203 226 L C 0.956 177.894 176.870 0.112 0.000 1.068 226 L CA 1.101 55.996 54.840 0.092 0.000 0.811 226 L CB 0.294 42.405 42.059 0.087 0.000 0.989 226 L HN 0.971 nan 8.230 nan 0.000 0.467 227 A N -0.654 122.228 122.820 0.103 0.000 2.605 227 A HA 0.647 4.968 4.320 0.001 0.000 0.294 227 A C -1.591 176.139 177.584 0.244 0.000 1.062 227 A CA -0.352 51.801 52.037 0.192 0.000 0.682 227 A CB 1.736 20.838 19.000 0.170 0.000 1.278 227 A HN -0.214 nan 8.150 nan 0.000 0.410 228 V N 2.417 122.493 119.914 0.270 0.000 2.447 228 V HA 0.508 4.628 4.120 0.001 0.000 0.292 228 V C 0.775 176.861 176.094 -0.013 0.000 1.021 228 V CA -0.028 62.359 62.300 0.146 0.000 0.850 228 V CB 1.413 33.271 31.823 0.058 0.000 1.005 228 V HN 1.391 nan 8.190 nan 0.000 0.426 229 S N 3.813 119.292 115.700 -0.369 0.000 2.572 229 S HA 0.119 4.589 4.470 0.001 0.000 0.262 229 S C 0.077 174.452 174.600 -0.374 0.000 1.375 229 S CA -0.295 57.383 58.200 -0.870 0.000 0.996 229 S CB 0.471 63.043 63.200 -1.047 0.000 0.892 229 S HN 0.663 nan 8.310 nan 0.000 0.562 230 D N 0.697 120.890 120.400 -0.346 0.000 2.393 230 D HA 0.201 4.842 4.640 0.001 0.000 0.246 230 D C 0.171 176.381 176.300 -0.150 0.000 1.275 230 D CA -0.205 53.688 54.000 -0.179 0.000 0.979 230 D CB -0.021 40.697 40.800 -0.135 0.000 1.101 230 D HN 0.602 nan 8.370 nan 0.000 0.505 231 N N 0.355 119.001 118.700 -0.089 0.000 2.497 231 N HA 0.155 4.896 4.740 0.001 0.000 0.271 231 N C -0.386 175.085 175.510 -0.066 0.000 1.142 231 N CA 0.149 53.163 53.050 -0.060 0.000 0.965 231 N CB 0.814 39.277 38.487 -0.040 0.000 1.077 231 N HN 0.198 nan 8.380 nan 0.000 0.462 232 M N 2.165 121.723 119.600 -0.070 0.000 2.294 232 M HA 0.349 4.829 4.480 0.001 0.000 0.335 232 M C -0.563 175.691 176.300 -0.076 0.000 1.079 232 M CA -0.696 54.546 55.300 -0.097 0.000 0.982 232 M CB 1.928 34.410 32.600 -0.196 0.000 1.651 232 M HN 0.394 nan 8.290 nan 0.000 0.437 233 F N 3.318 123.141 119.950 -0.211 0.000 2.405 233 F HA 0.602 5.130 4.527 0.001 0.000 0.355 233 F C -0.968 174.680 175.800 -0.252 0.000 1.121 233 F CA -0.985 56.875 58.000 -0.234 0.000 1.112 233 F CB 0.820 39.767 39.000 -0.090 0.000 1.126 233 F HN 0.264 nan 8.300 nan 0.000 0.481 234 V N 6.800 126.363 119.914 -0.586 0.000 2.293 234 V HA 0.252 4.372 4.120 0.001 0.000 0.275 234 V C -0.524 175.159 176.094 -0.685 0.000 1.021 234 V CA -0.485 61.444 62.300 -0.620 0.000 0.815 234 V CB 0.432 32.031 31.823 -0.374 0.000 1.025 234 V HN 0.884 nan 8.190 nan 0.000 0.448 235 H N 2.161 120.777 119.070 -0.757 0.000 2.896 235 H HA 0.687 5.243 4.556 0.001 0.000 0.318 235 H C -0.369 174.760 175.328 -0.332 0.000 1.409 235 H CA -1.301 54.377 56.048 -0.616 0.000 1.328 235 H CB 1.261 30.496 29.762 -0.877 0.000 1.940 235 H HN 0.298 nan 8.280 nan 0.000 0.665 236 N N -0.156 118.545 118.700 0.002 0.000 2.723 236 N HA 0.172 4.912 4.740 0.001 0.000 0.290 236 N C -1.660 173.916 175.510 0.110 0.000 1.882 236 N CA -0.437 52.619 53.050 0.010 0.000 0.851 236 N CB -0.066 38.412 38.487 -0.015 0.000 1.234 236 N HN 0.697 nan 8.380 nan 0.000 0.491 237 N N -0.508 118.350 118.700 0.263 0.000 2.594 237 N HA 0.138 4.879 4.740 0.001 0.000 0.280 237 N C 0.536 176.108 175.510 0.104 0.000 1.156 237 N CA -0.336 52.785 53.050 0.119 0.000 0.831 237 N CB 1.000 39.487 38.487 -0.000 0.000 1.379 237 N HN 0.088 nan 8.380 nan 0.000 0.536 238 S N 3.048 118.797 115.700 0.081 0.000 2.368 238 S HA -0.075 4.396 4.470 0.001 0.000 0.224 238 S C 0.735 175.380 174.600 0.075 0.000 1.029 238 S CA 0.796 59.042 58.200 0.077 0.000 0.988 238 S CB -0.311 62.921 63.200 0.053 0.000 0.838 238 S HN 0.548 nan 8.310 nan 0.000 0.462 239 K N 1.442 121.875 120.400 0.055 0.000 3.233 239 K HA 0.120 4.440 4.320 0.001 0.000 0.283 239 K C 0.262 176.889 176.600 0.045 0.000 1.209 239 K CA -0.010 56.300 56.287 0.039 0.000 1.197 239 K CB -0.337 32.175 32.500 0.020 0.000 1.431 239 K HN 0.393 nan 8.250 nan 0.000 0.326 240 H N 0.519 119.549 119.070 -0.066 0.000 2.556 240 H HA 0.070 4.626 4.556 0.001 0.000 0.273 240 H C 1.062 176.357 175.328 -0.055 0.000 1.030 240 H CA 0.473 56.451 56.048 -0.117 0.000 1.156 240 H CB -0.103 29.559 29.762 -0.167 0.000 1.326 240 H HN 0.635 nan 8.280 nan 0.000 0.609 241 G N -0.803 107.975 108.800 -0.036 0.000 2.182 241 G HA2 -0.095 3.865 3.960 0.001 0.000 0.248 241 G HA3 -0.095 3.865 3.960 0.001 0.000 0.248 241 G C 0.267 175.137 174.900 -0.050 0.000 1.042 241 G CA 0.713 45.774 45.100 -0.065 0.000 0.775 241 G HN 0.794 nan 8.290 nan 0.000 0.501 253 A N 2.066 124.842 122.820 -0.073 0.000 2.366 253 A HA 0.642 4.962 4.320 0.001 0.000 0.322 253 A C 0.459 177.979 177.584 -0.108 0.000 1.397 253 A CA -0.001 51.993 52.037 -0.071 0.000 0.984 253 A CB -0.512 18.451 19.000 -0.063 0.000 1.149 253 A HN 1.012 nan 8.150 nan 0.000 0.540 254 T N 5.134 119.614 114.554 -0.123 0.000 2.928 254 T HA 0.284 4.634 4.350 0.001 0.000 0.305 254 T C -2.221 172.361 174.700 -0.197 0.000 1.035 254 T CA -0.055 61.895 62.100 -0.250 0.000 1.145 254 T CB 0.259 69.018 68.868 -0.181 0.000 0.963 254 T HN 0.441 nan 8.240 nan 0.000 0.545 255 P HA 0.218 nan 4.420 nan 0.000 0.268 255 P C -0.800 176.558 177.300 0.096 0.000 1.208 255 P CA -0.384 62.737 63.100 0.035 0.000 0.777 255 P CB 0.416 32.170 31.700 0.090 0.000 0.875 256 C N 4.279 123.723 119.300 0.240 0.000 2.716 256 C HA 0.474 4.934 4.460 0.001 0.000 0.366 256 C C -0.802 174.341 174.990 0.256 0.000 1.073 256 C CA -0.598 58.521 59.018 0.169 0.000 1.260 256 C CB -0.477 27.302 27.740 0.065 0.000 1.755 256 C HN 0.451 nan 8.230 nan 0.000 0.475 257 I N 6.761 127.469 120.570 0.231 0.000 2.312 257 I HA 0.293 4.464 4.170 0.001 0.000 0.291 257 I C 0.849 177.047 176.117 0.135 0.000 1.031 257 I CA 0.120 61.558 61.300 0.230 0.000 1.293 257 I CB 1.153 39.248 38.000 0.157 0.000 1.403 257 I HN 0.703 nan 8.210 nan 0.000 0.484 258 K N 4.607 125.076 120.400 0.115 0.000 2.313 258 K HA 0.413 4.734 4.320 0.001 0.000 0.197 258 K C 0.425 177.061 176.600 0.060 0.000 1.061 258 K CA 0.235 56.561 56.287 0.065 0.000 0.980 258 K CB 0.711 33.231 32.500 0.033 0.000 0.888 258 K HN 0.725 nan 8.250 nan 0.000 0.502 259 A N 0.949 123.817 122.820 0.079 0.000 2.609 259 A HA 0.675 4.995 4.320 0.001 0.000 0.291 259 A C -1.611 176.025 177.584 0.088 0.000 1.096 259 A CA -0.698 51.380 52.037 0.067 0.000 0.684 259 A CB 1.322 20.352 19.000 0.048 0.000 1.282 259 A HN 0.069 nan 8.150 nan 0.000 0.412 260 I N 1.131 121.748 120.570 0.079 0.000 2.478 260 I HA 0.520 4.690 4.170 0.001 0.000 0.287 260 I C -0.327 175.851 176.117 0.102 0.000 1.042 260 I CA -0.291 61.070 61.300 0.101 0.000 1.067 260 I CB 2.014 40.087 38.000 0.122 0.000 1.233 260 I HN 0.522 nan 8.210 nan 0.000 0.431 261 S N 7.496 123.256 115.700 0.099 0.000 2.571 261 S HA 0.609 5.079 4.470 0.001 0.000 0.284 261 S C -2.707 171.944 174.600 0.086 0.000 1.128 261 S CA -1.308 56.940 58.200 0.080 0.000 0.970 261 S CB 1.894 65.125 63.200 0.051 0.000 1.039 261 S HN 0.180 nan 8.310 nan 0.000 0.485 262 P HA 0.144 nan 4.420 nan 0.000 0.270 262 P C 0.252 177.655 177.300 0.172 0.000 1.223 262 P CA -0.154 62.994 63.100 0.080 0.000 0.785 262 P CB 0.530 32.257 31.700 0.045 0.000 0.923 263 S N -0.766 114.947 115.700 0.022 0.000 2.556 263 S HA 0.140 4.610 4.470 0.001 0.000 0.216 263 S C 0.291 174.534 174.600 -0.595 0.000 0.970 263 S CA 0.026 58.188 58.200 -0.064 0.000 0.912 263 S CB -0.240 62.908 63.200 -0.086 0.000 0.790 263 S HN 0.427 nan 8.310 nan 0.000 0.504 264 E N -0.139 119.682 120.200 -0.633 0.000 2.317 264 E HA 0.681 5.032 4.350 0.001 0.000 0.270 264 E C -0.625 175.517 176.600 -0.765 0.000 0.885 264 E CA -1.015 54.839 56.400 -0.910 0.000 0.760 264 E CB 2.239 31.607 29.700 -0.553 0.000 1.227 264 E HN 0.332 nan 8.360 nan 0.000 0.434 265 G N 0.921 109.225 108.800 -0.826 0.000 2.623 265 G HA2 0.412 4.372 3.960 0.001 0.000 0.290 265 G HA3 0.412 4.372 3.960 0.001 0.000 0.290 265 G C -1.699 172.960 174.900 -0.402 0.000 1.437 265 G CA -0.925 43.879 45.100 -0.494 0.000 0.798 265 G HN 0.392 nan 8.290 nan 0.000 0.488 266 W N -0.295 121.033 121.300 0.046 0.000 2.086 266 W HA 0.377 5.038 4.660 0.001 0.000 0.355 266 W C 1.977 178.629 176.519 0.221 0.000 1.313 266 W CA 0.158 57.547 57.345 0.074 0.000 1.358 266 W CB 0.828 30.288 29.460 0.001 0.000 1.166 266 W HN 0.631 nan 8.180 nan 0.000 0.630 267 T N -3.210 111.620 114.554 0.460 0.000 3.023 267 T HA -0.071 4.280 4.350 0.001 0.000 0.266 267 T C 0.872 175.677 174.700 0.175 0.000 1.093 267 T CA 0.663 62.959 62.100 0.326 0.000 1.129 267 T CB -0.878 68.093 68.868 0.172 0.000 0.899 267 T HN 0.440 nan 8.240 nan 0.000 0.491 268 T N 0.537 115.144 114.554 0.089 0.000 2.901 268 T HA 0.554 4.905 4.350 0.001 0.000 0.301 268 T C 1.053 175.776 174.700 0.038 0.000 1.012 268 T CA -0.437 61.602 62.100 -0.101 0.000 1.135 268 T CB 1.281 69.776 68.868 -0.620 0.000 0.936 268 T HN 0.323 nan 8.240 nan 0.000 0.539 269 G N 0.887 109.718 108.800 0.050 0.000 2.735 269 G HA2 0.508 4.469 3.960 0.001 0.000 0.192 269 G HA3 0.508 4.469 3.960 0.001 0.000 0.192 269 G C 1.073 176.030 174.900 0.095 0.000 1.547 269 G CA -0.376 44.791 45.100 0.112 0.000 1.080 269 G HN 1.942 nan 8.290 nan 0.000 0.569 270 G N -1.893 106.953 108.800 0.078 0.000 2.234 270 G HA2 0.162 4.123 3.960 0.001 0.000 0.235 270 G HA3 0.162 4.123 3.960 0.001 0.000 0.235 270 G C 0.678 175.640 174.900 0.103 0.000 0.997 270 G CA 0.754 45.927 45.100 0.122 0.000 0.623 270 G HN 1.854 nan 8.290 nan 0.000 0.514 271 A N 0.922 123.788 122.820 0.077 0.000 2.488 271 A HA 0.591 4.911 4.320 0.001 0.000 0.249 271 A C 0.790 178.386 177.584 0.021 0.000 1.083 271 A CA 1.243 53.319 52.037 0.065 0.000 0.768 271 A CB 0.188 19.230 19.000 0.070 0.000 1.017 271 A HN 0.784 nan 8.150 nan 0.000 0.496 272 T N 2.379 116.954 114.554 0.036 0.000 2.834 272 T HA 0.440 4.790 4.350 0.001 0.000 0.298 272 T C -0.047 174.662 174.700 0.015 0.000 0.966 272 T CA 0.149 62.263 62.100 0.022 0.000 1.141 272 T CB 0.315 69.202 68.868 0.032 0.000 0.905 272 T HN 0.471 nan 8.240 nan 0.000 0.535 273 V N 4.178 124.089 119.914 -0.004 0.000 2.925 273 V HA 0.531 4.651 4.120 0.001 0.000 0.311 273 V C -0.831 175.280 176.094 0.028 0.000 1.104 273 V CA -0.959 61.348 62.300 0.012 0.000 0.954 273 V CB 2.237 34.032 31.823 -0.046 0.000 1.022 273 V HN 0.679 nan 8.190 nan 0.000 0.427 274 I N 4.471 125.074 120.570 0.055 0.000 2.378 274 I HA 0.431 4.602 4.170 0.001 0.000 0.291 274 I C -0.342 175.831 176.117 0.094 0.000 0.992 274 I CA -0.341 61.001 61.300 0.071 0.000 1.154 274 I CB 1.548 39.593 38.000 0.076 0.000 1.315 274 I HN 0.256 nan 8.210 nan 0.000 0.448 275 I N 7.163 127.795 120.570 0.103 0.000 2.322 275 I HA 0.261 4.431 4.170 0.001 0.000 0.292 275 I C 0.161 176.450 176.117 0.286 0.000 1.060 275 I CA -0.217 61.168 61.300 0.141 0.000 1.309 275 I CB 0.040 38.059 38.000 0.033 0.000 1.415 275 I HN 0.378 nan 8.210 nan 0.000 0.492 276 I N 5.322 126.035 120.570 0.239 0.000 2.428 276 I HA 0.754 4.925 4.170 0.001 0.000 0.296 276 I C 0.850 177.096 176.117 0.214 0.000 0.985 276 I CA 0.378 61.807 61.300 0.215 0.000 1.260 276 I CB 1.764 39.828 38.000 0.107 0.000 1.389 276 I HN 0.776 nan 8.210 nan 0.000 0.484 277 G N 3.793 112.615 108.800 0.036 0.000 2.452 277 G HA2 0.246 4.207 3.960 0.001 0.000 0.224 277 G HA3 0.246 4.207 3.960 0.001 0.000 0.224 277 G C -2.124 172.586 174.900 -0.318 0.000 1.208 277 G CA -0.581 44.454 45.100 -0.109 0.000 0.946 277 G HN 0.389 nan 8.290 nan 0.000 0.481 278 D N 0.612 120.764 120.400 -0.415 0.000 2.671 278 D HA 0.551 5.192 4.640 0.001 0.000 0.232 278 D C -0.277 175.733 176.300 -0.483 0.000 1.114 278 D CA -0.295 53.535 54.000 -0.284 0.000 0.858 278 D CB 1.685 42.477 40.800 -0.012 0.000 1.544 278 D HN 0.414 nan 8.370 nan 0.000 0.471 279 N N 0.160 118.598 118.700 -0.436 0.000 2.990 279 N HA -0.156 4.584 4.740 0.001 0.000 0.247 279 N C -0.700 174.913 175.510 0.172 0.000 1.096 279 N CA 0.340 53.311 53.050 -0.133 0.000 0.797 279 N CB -1.574 36.885 38.487 -0.048 0.000 1.114 279 N HN 0.230 nan 8.380 nan 0.000 0.549 280 F N 1.242 121.181 119.950 -0.018 0.000 2.380 280 F HA 0.630 5.158 4.527 0.001 0.000 0.325 280 F C 1.051 176.913 175.800 0.103 0.000 1.136 280 F CA -0.949 57.041 58.000 -0.017 0.000 1.171 280 F CB 0.145 39.093 39.000 -0.086 0.000 1.230 280 F HN 0.034 nan 8.300 nan 0.000 0.554 281 F N -1.694 118.301 119.950 0.075 0.000 2.641 281 F HA 0.444 4.971 4.527 0.001 0.000 0.308 281 F C -0.895 174.863 175.800 -0.069 0.000 1.105 281 F CA -1.749 56.233 58.000 -0.030 0.000 0.964 281 F CB 0.400 39.345 39.000 -0.092 0.000 1.294 281 F HN 0.176 nan 8.300 nan 0.000 0.442 282 D N 1.810 122.245 120.400 0.058 0.000 2.531 282 D HA 0.363 5.004 4.640 0.001 0.000 0.239 282 D C 1.243 177.503 176.300 -0.068 0.000 1.144 282 D CA 2.391 56.382 54.000 -0.015 0.000 0.869 282 D CB 0.908 41.734 40.800 0.044 0.000 1.160 282 D HN 1.190 nan 8.370 nan 0.000 0.484 283 G N 1.683 110.414 108.800 -0.115 0.000 2.157 283 G HA2 -0.271 3.689 3.960 0.001 0.000 0.239 283 G HA3 -0.271 3.689 3.960 0.001 0.000 0.239 283 G C 0.221 175.001 174.900 -0.199 0.000 0.982 283 G CA -0.169 44.896 45.100 -0.059 0.000 0.650 283 G HN 0.485 nan 8.290 nan 0.000 0.527 284 L N 1.611 122.512 121.223 -0.536 0.000 2.477 284 L HA 0.507 4.848 4.340 0.001 0.000 0.272 284 L C 0.714 177.451 176.870 -0.222 0.000 1.157 284 L CA 0.043 54.534 54.840 -0.581 0.000 0.889 284 L CB 0.384 41.904 42.059 -0.899 0.000 1.158 284 L HN 0.391 nan 8.230 nan 0.000 0.473 285 Q N 2.861 122.632 119.800 -0.049 0.000 2.327 285 Q HA 0.458 4.798 4.340 0.001 0.000 0.254 285 Q C -0.865 175.109 176.000 -0.042 0.000 0.952 285 Q CA -0.326 55.469 55.803 -0.014 0.000 0.884 285 Q CB 1.543 30.305 28.738 0.040 0.000 1.224 285 Q HN 0.538 nan 8.270 nan 0.000 0.422 286 V N 4.079 123.976 119.914 -0.028 0.000 2.483 286 V HA 0.511 4.631 4.120 0.001 0.000 0.295 286 V C -0.188 175.952 176.094 0.076 0.000 1.035 286 V CA -0.629 61.674 62.300 0.004 0.000 0.896 286 V CB 1.374 33.203 31.823 0.010 0.000 0.986 286 V HN 0.637 nan 8.190 nan 0.000 0.447 287 I N 3.735 124.370 120.570 0.108 0.000 2.545 287 I HA 0.467 4.637 4.170 0.001 0.000 0.292 287 I C -1.229 175.019 176.117 0.219 0.000 1.040 287 I CA -0.303 61.080 61.300 0.140 0.000 1.068 287 I CB 2.316 40.345 38.000 0.049 0.000 1.251 287 I HN 0.474 nan 8.210 nan 0.000 0.424 288 F N 4.309 124.236 119.950 -0.038 0.000 2.311 288 F HA 0.472 4.999 4.527 0.001 0.000 0.371 288 F C 1.127 176.924 175.800 -0.004 0.000 1.083 288 F CA 0.088 58.083 58.000 -0.008 0.000 1.113 288 F CB 1.300 40.294 39.000 -0.009 0.000 1.349 288 F HN 0.807 nan 8.300 nan 0.000 0.470 289 G N 2.349 111.188 108.800 0.065 0.000 2.675 289 G HA2 -0.413 3.548 3.960 0.001 0.000 0.312 289 G HA3 -0.413 3.548 3.960 0.001 0.000 0.312 289 G C 0.987 175.904 174.900 0.029 0.000 1.186 289 G CA 0.624 45.746 45.100 0.035 0.000 0.965 289 G HN 0.686 nan 8.290 nan 0.000 0.548 290 T N -1.749 112.821 114.554 0.026 0.000 3.092 290 T HA 0.635 4.986 4.350 0.001 0.000 0.258 290 T C 0.739 175.448 174.700 0.014 0.000 1.031 290 T CA 1.010 63.118 62.100 0.013 0.000 0.925 290 T CB 0.342 69.211 68.868 0.001 0.000 1.036 290 T HN 0.618 nan 8.240 nan 0.000 0.544 291 M N 2.530 122.152 119.600 0.037 0.000 2.061 291 M HA 0.484 4.964 4.480 0.001 0.000 0.346 291 M C -0.849 175.457 176.300 0.010 0.000 1.112 291 M CA -0.896 54.407 55.300 0.004 0.000 1.021 291 M CB 0.502 33.095 32.600 -0.011 0.000 1.530 291 M HN 0.141 nan 8.290 nan 0.000 0.437 292 L N 5.803 127.010 121.223 -0.028 0.000 2.490 292 L HA 0.226 4.567 4.340 0.001 0.000 0.274 292 L C 0.041 176.833 176.870 -0.130 0.000 1.201 292 L CA -0.333 54.484 54.840 -0.039 0.000 0.869 292 L CB 0.259 42.298 42.059 -0.033 0.000 1.123 292 L HN 0.581 nan 8.230 nan 0.000 0.484 293 V N -0.468 119.364 119.914 -0.137 0.000 3.177 293 V HA 0.501 4.621 4.120 0.001 0.000 0.319 293 V C -0.463 175.548 176.094 -0.139 0.000 1.125 293 V CA -1.115 61.016 62.300 -0.281 0.000 1.029 293 V CB 1.517 33.091 31.823 -0.415 0.000 1.119 293 V HN 0.550 nan 8.190 nan 0.000 0.452 294 W N 1.742 122.965 121.300 -0.129 0.000 2.216 294 W HA 0.636 5.297 4.660 0.001 0.000 0.326 294 W C 0.316 176.777 176.519 -0.096 0.000 1.319 294 W CA 0.144 57.435 57.345 -0.090 0.000 1.213 294 W CB 0.803 30.218 29.460 -0.075 0.000 1.171 294 W HN 0.966 nan 8.180 nan 0.000 0.557 295 S N 1.711 117.507 115.700 0.159 0.000 2.649 295 S HA 0.349 4.820 4.470 0.001 0.000 0.274 295 S C -1.207 173.402 174.600 0.015 0.000 1.176 295 S CA -1.011 57.217 58.200 0.046 0.000 0.988 295 S CB 2.379 65.578 63.200 -0.002 0.000 1.071 295 S HN 0.478 nan 8.310 nan 0.000 0.478 296 E N 3.334 123.534 120.200 0.000 0.000 2.199 296 E HA 0.310 4.661 4.350 0.001 0.000 0.265 296 E C -1.149 175.447 176.600 -0.007 0.000 0.882 296 E CA -0.883 55.511 56.400 -0.009 0.000 0.759 296 E CB 1.404 31.096 29.700 -0.013 0.000 1.148 296 E HN 0.737 nan 8.360 nan 0.000 0.412 297 L N 7.144 128.362 121.223 -0.010 0.000 2.361 297 L HA 0.197 4.538 4.340 0.001 0.000 0.278 297 L C 0.344 177.234 176.870 0.034 0.000 1.113 297 L CA 0.456 55.302 54.840 0.009 0.000 0.849 297 L CB 0.504 42.562 42.059 -0.001 0.000 1.155 297 L HN 0.849 nan 8.230 nan 0.000 0.452 298 I N 3.360 123.966 120.570 0.060 0.000 2.685 298 I HA 0.010 4.180 4.170 0.001 0.000 0.251 298 I C 0.862 177.016 176.117 0.062 0.000 1.102 298 I CA 0.774 62.108 61.300 0.057 0.000 1.442 298 I CB 0.372 38.410 38.000 0.063 0.000 1.194 298 I HN 0.757 nan 8.210 nan 0.000 0.448 299 T N -3.350 111.255 114.554 0.086 0.000 2.816 299 T HA 0.349 4.699 4.350 0.001 0.000 0.299 299 T C -2.502 172.226 174.700 0.047 0.000 1.230 299 T CA -1.545 60.592 62.100 0.062 0.000 1.007 299 T CB 1.569 70.479 68.868 0.070 0.000 1.289 299 T HN -0.299 nan 8.240 nan 0.000 0.508 300 P HA 0.001 nan 4.420 nan 0.000 0.226 300 P C 0.736 177.712 177.300 -0.541 0.000 1.146 300 P CA 0.976 63.940 63.100 -0.227 0.000 0.773 300 P CB -0.089 31.392 31.700 -0.366 0.000 0.772 301 H N -2.184 116.776 119.070 -0.184 0.000 2.755 301 H HA 0.588 5.145 4.556 0.001 0.000 0.273 301 H C 0.283 175.527 175.328 -0.139 0.000 1.055 301 H CA -0.015 55.823 56.048 -0.351 0.000 1.191 301 H CB 0.836 30.483 29.762 -0.191 0.000 1.536 301 H HN -0.015 nan 8.280 nan 0.000 0.529 302 A N 1.323 124.282 122.820 0.232 0.000 2.466 302 A HA 0.499 4.819 4.320 0.001 0.000 0.284 302 A C -0.817 176.960 177.584 0.321 0.000 1.049 302 A CA -0.491 51.736 52.037 0.318 0.000 0.760 302 A CB 0.830 19.933 19.000 0.172 0.000 1.274 302 A HN 0.125 nan 8.150 nan 0.000 0.412 303 I N 1.678 122.418 120.570 0.283 0.000 2.460 303 I HA 0.507 4.678 4.170 0.001 0.000 0.298 303 I C 0.534 176.679 176.117 0.046 0.000 0.989 303 I CA -0.584 60.754 61.300 0.063 0.000 1.173 303 I CB 1.817 39.716 38.000 -0.168 0.000 1.338 303 I HN 0.746 nan 8.210 nan 0.000 0.456 304 R N 6.008 126.524 120.500 0.026 0.000 2.294 304 R HA 0.654 4.994 4.340 0.001 0.000 0.319 304 R C -1.028 175.277 176.300 0.009 0.000 0.984 304 R CA -0.487 55.627 56.100 0.023 0.000 0.861 304 R CB 1.223 31.537 30.300 0.025 0.000 1.104 304 R HN 0.562 nan 8.270 nan 0.000 0.451 305 V N 0.733 120.647 119.914 0.000 0.000 3.103 305 V HA 0.579 4.699 4.120 0.001 0.000 0.318 305 V C -1.068 175.004 176.094 -0.037 0.000 1.114 305 V CA -1.022 61.265 62.300 -0.021 0.000 1.020 305 V CB 2.229 34.017 31.823 -0.059 0.000 1.085 305 V HN 0.638 nan 8.190 nan 0.000 0.446 306 Q N 0.895 120.668 119.800 -0.045 0.000 2.327 306 Q HA 0.430 4.771 4.340 0.001 0.000 0.270 306 Q C -0.391 175.475 176.000 -0.222 0.000 1.022 306 Q CA -0.333 55.453 55.803 -0.029 0.000 0.773 306 Q CB 1.723 30.575 28.738 0.190 0.000 1.251 306 Q HN 0.929 nan 8.270 nan 0.000 0.457 307 T N 5.638 120.036 114.554 -0.260 0.000 2.905 307 T HA 0.127 4.477 4.350 0.001 0.000 0.299 307 T C -2.033 172.520 174.700 -0.245 0.000 1.024 307 T CA -0.217 61.653 62.100 -0.383 0.000 1.151 307 T CB 0.140 68.894 68.868 -0.191 0.000 0.987 307 T HN 0.360 nan 8.240 nan 0.000 0.535 308 P HA 0.435 nan 4.420 nan 0.000 0.281 308 P C -2.837 174.479 177.300 0.026 0.000 1.264 308 P CA -2.274 60.724 63.100 -0.171 0.000 0.824 308 P CB 0.406 31.955 31.700 -0.253 0.000 1.092 309 P HA 0.324 nan 4.420 nan 0.000 0.274 309 P C -0.154 177.048 177.300 -0.163 0.000 1.256 309 P CA -0.014 63.086 63.100 -0.001 0.000 0.795 309 P CB 0.580 32.286 31.700 0.010 0.000 1.038 310 R N 0.615 120.961 120.500 -0.256 0.000 2.698 310 R HA 0.239 4.580 4.340 0.001 0.000 0.275 310 R C 0.948 177.141 176.300 -0.178 0.000 1.001 310 R CA -0.462 55.404 56.100 -0.391 0.000 0.896 310 R CB 1.293 31.113 30.300 -0.800 0.000 1.218 310 R HN 0.706 nan 8.270 nan 0.000 0.462 311 H N 0.312 119.321 119.070 -0.101 0.000 2.592 311 H HA 0.348 4.905 4.556 0.001 0.000 0.265 311 H C 0.354 175.661 175.328 -0.034 0.000 0.955 311 H CA 0.221 56.241 56.048 -0.046 0.000 1.175 311 H CB 0.997 30.740 29.762 -0.031 0.000 1.433 311 H HN 0.257 nan 8.280 nan 0.000 0.537 312 I N 3.481 123.898 120.570 -0.256 0.000 2.406 312 I HA 0.319 4.490 4.170 0.001 0.000 0.290 312 I C -2.541 173.514 176.117 -0.103 0.000 0.999 312 I CA -2.252 58.966 61.300 -0.135 0.000 1.124 312 I CB 2.131 40.028 38.000 -0.171 0.000 1.289 312 I HN -0.112 nan 8.210 nan 0.000 0.441 313 P HA 0.605 nan 4.420 nan 0.000 0.278 313 P C 0.046 177.377 177.300 0.051 0.000 1.266 313 P CA 0.076 63.213 63.100 0.062 0.000 0.807 313 P CB 1.283 33.036 31.700 0.088 0.000 1.094 314 G N -1.525 107.332 108.800 0.095 0.000 2.316 314 G HA2 0.102 4.062 3.960 0.001 0.000 0.349 314 G HA3 0.102 4.062 3.960 0.001 0.000 0.349 314 G C -1.466 173.497 174.900 0.104 0.000 1.274 314 G CA -0.617 44.521 45.100 0.064 0.000 1.018 314 G HN 0.436 nan 8.290 nan 0.000 0.486 315 V N -0.144 119.808 119.914 0.063 0.000 2.546 315 V HA 0.612 4.732 4.120 0.001 0.000 0.284 315 V C 0.513 176.670 176.094 0.105 0.000 1.050 315 V CA -0.586 61.753 62.300 0.065 0.000 0.981 315 V CB 1.260 33.093 31.823 0.016 0.000 0.990 315 V HN 0.827 nan 8.190 nan 0.000 0.474 316 V N 3.762 123.775 119.914 0.164 0.000 2.604 316 V HA 0.343 4.464 4.120 0.001 0.000 0.305 316 V C -0.032 176.059 176.094 -0.005 0.000 1.043 316 V CA -0.732 61.642 62.300 0.123 0.000 0.888 316 V CB 1.991 33.983 31.823 0.282 0.000 0.995 316 V HN 0.941 nan 8.190 nan 0.000 0.429 317 E N 2.970 123.143 120.200 -0.046 0.000 2.129 317 E HA 0.278 4.628 4.350 0.001 0.000 0.283 317 E C -0.809 175.679 176.600 -0.188 0.000 1.080 317 E CA -0.281 56.066 56.400 -0.087 0.000 0.867 317 E CB 1.365 31.040 29.700 -0.041 0.000 1.056 317 E HN 0.478 nan 8.360 nan 0.000 0.404 318 V N 4.423 124.165 119.914 -0.286 0.000 2.427 318 V HA 0.135 4.255 4.120 0.001 0.000 0.268 318 V C 0.635 176.642 176.094 -0.144 0.000 1.046 318 V CA -0.234 61.838 62.300 -0.379 0.000 0.970 318 V CB 0.442 31.941 31.823 -0.541 0.000 1.001 318 V HN 0.719 nan 8.190 nan 0.000 0.476 319 T N 3.617 118.121 114.554 -0.082 0.000 2.926 319 T HA 0.834 5.184 4.350 0.001 0.000 0.289 319 T C -0.629 174.076 174.700 0.007 0.000 1.054 319 T CA -0.883 61.211 62.100 -0.011 0.000 1.015 319 T CB 1.706 70.575 68.868 0.001 0.000 1.167 319 T HN 0.289 nan 8.240 nan 0.000 0.526 320 L N 1.018 122.274 121.223 0.054 0.000 2.313 320 L HA 0.862 5.203 4.340 0.001 0.000 0.268 320 L C 0.141 177.041 176.870 0.049 0.000 1.010 320 L CA -1.009 53.869 54.840 0.065 0.000 0.814 320 L CB 1.934 44.077 42.059 0.140 0.000 1.304 320 L HN 0.908 nan 8.230 nan 0.000 0.441 321 S N 0.303 116.019 115.700 0.026 0.000 2.552 321 S HA 0.628 5.099 4.470 0.001 0.000 0.272 321 S C -2.163 172.490 174.600 0.090 0.000 1.150 321 S CA -0.456 57.693 58.200 -0.085 0.000 0.849 321 S CB 1.575 64.730 63.200 -0.074 0.000 1.113 321 S HN 0.491 nan 8.310 nan 0.000 0.458 322 Y N 3.892 124.119 120.300 -0.122 0.000 2.298 322 Y HA 0.434 4.985 4.550 0.001 0.000 0.322 322 Y C 0.192 176.102 175.900 0.016 0.000 1.138 322 Y CA -0.505 57.621 58.100 0.042 0.000 1.127 322 Y CB 0.449 39.086 38.460 0.295 0.000 1.178 322 Y HN 0.943 nan 8.280 nan 0.000 0.428 323 K N 1.458 121.675 120.400 -0.306 0.000 2.081 323 K HA -0.256 4.064 4.320 0.001 0.000 0.150 323 K C 0.979 177.482 176.600 -0.162 0.000 0.905 323 K CA 1.961 58.072 56.287 -0.294 0.000 0.333 323 K CB -1.913 30.324 32.500 -0.439 0.000 0.733 323 K HN 0.586 nan 8.250 nan 0.000 0.766 324 S N 1.748 117.361 115.700 -0.146 0.000 2.556 324 S HA 0.100 4.571 4.470 0.001 0.000 0.216 324 S C 0.344 174.870 174.600 -0.123 0.000 0.970 324 S CA 0.100 58.237 58.200 -0.105 0.000 0.912 324 S CB 0.307 63.462 63.200 -0.074 0.000 0.790 324 S HN 0.214 nan 8.310 nan 0.000 0.504 325 K N 2.037 122.335 120.400 -0.170 0.000 2.172 325 K HA 0.348 4.668 4.320 0.001 0.000 0.276 325 K C -0.243 176.042 176.600 -0.525 0.000 1.013 325 K CA -0.200 55.892 56.287 -0.324 0.000 0.913 325 K CB 1.001 33.297 32.500 -0.340 0.000 1.055 325 K HN 0.109 nan 8.250 nan 0.000 0.461 326 Q N 3.517 123.020 119.800 -0.495 0.000 2.330 326 Q HA 0.362 4.703 4.340 0.001 0.000 0.269 326 Q C -1.488 174.260 176.000 -0.419 0.000 1.022 326 Q CA -0.645 54.900 55.803 -0.429 0.000 0.796 326 Q CB 0.752 29.385 28.738 -0.174 0.000 1.271 326 Q HN 0.356 nan 8.270 nan 0.000 0.450 327 F N 1.263 121.256 119.950 0.072 0.000 2.497 327 F HA 0.461 4.989 4.527 0.001 0.000 0.331 327 F C 0.614 176.447 175.800 0.055 0.000 1.060 327 F CA -1.006 57.039 58.000 0.075 0.000 0.989 327 F CB 1.387 40.450 39.000 0.104 0.000 1.245 327 F HN 0.791 nan 8.300 nan 0.000 0.486 328 C N 0.128 119.580 119.300 0.253 0.000 4.552 328 C HA -0.185 4.275 4.460 0.001 0.000 0.268 328 C C 2.059 177.104 174.990 0.091 0.000 1.288 328 C CA -0.361 58.748 59.018 0.152 0.000 1.776 328 C CB -2.339 25.488 27.740 0.145 0.000 1.415 328 C HN 0.921 nan 8.230 nan 0.000 0.729 329 K N 0.925 121.373 120.400 0.081 0.000 2.147 329 K HA -0.057 4.263 4.320 0.001 0.000 0.205 329 K C 1.958 178.585 176.600 0.044 0.000 1.049 329 K CA 1.874 58.189 56.287 0.046 0.000 0.936 329 K CB -0.300 32.221 32.500 0.035 0.000 0.722 329 K HN 0.802 nan 8.250 nan 0.000 0.446 330 G N -0.004 108.830 108.800 0.057 0.000 3.020 330 G HA2 -0.043 3.918 3.960 0.001 0.000 0.217 330 G HA3 -0.043 3.918 3.960 0.001 0.000 0.217 330 G C 0.401 175.332 174.900 0.052 0.000 1.144 330 G CA 0.335 45.465 45.100 0.051 0.000 0.760 330 G HN 0.300 nan 8.290 nan 0.000 0.548 331 T N -0.128 114.461 114.554 0.059 0.000 3.839 331 T HA 0.451 4.802 4.350 0.001 0.000 0.230 331 T C -2.936 171.798 174.700 0.056 0.000 1.095 331 T CA -1.393 60.742 62.100 0.057 0.000 1.470 331 T CB 2.060 70.966 68.868 0.064 0.000 0.881 331 T HN 0.041 nan 8.240 nan 0.000 0.637 332 P HA 0.494 nan 4.420 nan 0.000 0.278 332 P C 0.650 177.959 177.300 0.015 0.000 1.258 332 P CA -0.085 63.031 63.100 0.026 0.000 0.811 332 P CB 0.835 32.538 31.700 0.005 0.000 1.063 333 G N 1.661 110.461 108.800 -0.001 0.000 2.569 333 G HA2 0.365 4.325 3.960 0.001 0.000 0.249 333 G HA3 0.365 4.325 3.960 0.001 0.000 0.249 333 G C -0.277 174.596 174.900 -0.044 0.000 1.216 333 G CA -0.547 44.545 45.100 -0.014 0.000 0.845 333 G HN 0.417 nan 8.290 nan 0.000 0.568 334 R N 0.064 120.552 120.500 -0.019 0.000 2.628 334 R HA 0.420 4.761 4.340 0.001 0.000 0.288 334 R C -2.011 174.309 176.300 0.033 0.000 0.980 334 R CA -0.753 55.336 56.100 -0.018 0.000 0.891 334 R CB 2.266 32.556 30.300 -0.017 0.000 1.188 334 R HN 0.439 nan 8.270 nan 0.000 0.450 335 F N 2.770 122.620 119.950 -0.167 0.000 2.536 335 F HA 0.503 5.031 4.527 0.001 0.000 0.322 335 F C -0.547 175.172 175.800 -0.134 0.000 1.144 335 F CA -0.957 56.936 58.000 -0.178 0.000 0.924 335 F CB 1.202 40.062 39.000 -0.233 0.000 1.181 335 F HN 0.396 nan 8.300 nan 0.000 0.438 336 I N 6.182 126.336 120.570 -0.693 0.000 2.396 336 I HA 0.180 4.351 4.170 0.001 0.000 0.292 336 I C -1.109 174.639 176.117 -0.615 0.000 0.999 336 I CA -0.576 60.453 61.300 -0.451 0.000 1.310 336 I CB 0.905 38.686 38.000 -0.365 0.000 1.404 336 I HN 0.494 nan 8.210 nan 0.000 0.496 337 Y N 3.706 123.898 120.300 -0.180 0.000 2.328 337 Y HA 0.362 4.912 4.550 0.001 0.000 0.337 337 Y C 0.205 176.079 175.900 -0.043 0.000 0.966 337 Y CA -0.465 57.593 58.100 -0.070 0.000 1.136 337 Y CB 1.952 40.444 38.460 0.053 0.000 1.170 337 Y HN 0.434 nan 8.280 nan 0.000 0.470 338 T N 2.705 117.330 114.554 0.117 0.000 2.823 338 T HA 0.648 4.998 4.350 0.001 0.000 0.279 338 T C -0.269 174.641 174.700 0.350 0.000 0.998 338 T CA -0.846 61.360 62.100 0.176 0.000 0.994 338 T CB 1.354 70.286 68.868 0.107 0.000 0.960 338 T HN 0.708 nan 8.240 nan 0.000 0.448 339 A N 2.967 125.943 122.820 0.259 0.000 2.396 339 A HA 0.563 4.883 4.320 0.001 0.000 0.279 339 A C -0.352 177.339 177.584 0.179 0.000 1.165 339 A CA -0.381 51.782 52.037 0.210 0.000 0.824 339 A CB -0.336 18.735 19.000 0.118 0.000 1.100 339 A HN 0.683 nan 8.150 nan 0.000 0.516 340 L N 3.207 124.489 121.223 0.097 0.000 2.298 340 L HA 0.520 4.861 4.340 0.001 0.000 0.284 340 L C 0.127 176.909 176.870 -0.147 0.000 1.013 340 L CA -0.033 54.665 54.840 -0.237 0.000 0.824 340 L CB 1.134 42.657 42.059 -0.894 0.000 1.221 340 L HN 0.663 nan 8.230 nan 0.000 0.418 341 N N 1.479 120.116 118.700 -0.105 0.000 2.273 341 N HA 0.102 4.842 4.740 0.001 0.000 0.192 341 N C -0.094 175.394 175.510 -0.037 0.000 1.132 341 N CA 0.006 53.031 53.050 -0.041 0.000 0.887 341 N CB 0.442 38.923 38.487 -0.010 0.000 1.048 341 N HN 0.557 nan 8.380 nan 0.000 0.490 342 E N 1.413 121.570 120.200 -0.072 0.000 2.397 342 E HA 0.235 4.586 4.350 0.001 0.000 0.254 342 E C -2.063 174.521 176.600 -0.027 0.000 1.231 342 E CA -1.293 55.077 56.400 -0.050 0.000 0.954 342 E CB -0.511 29.148 29.700 -0.068 0.000 1.024 342 E HN 0.090 nan 8.360 nan 0.000 0.481 343 P HA 0.221 nan 4.420 nan 0.000 0.290 343 P C -0.595 176.720 177.300 0.026 0.000 1.276 343 P CA -0.294 62.830 63.100 0.041 0.000 0.808 343 P CB 1.006 32.720 31.700 0.024 0.000 0.966 344 T N 2.395 116.995 114.554 0.076 0.000 2.912 344 T HA 0.301 4.652 4.350 0.001 0.000 0.288 344 T C 1.532 176.307 174.700 0.126 0.000 1.030 344 T CA -0.708 61.423 62.100 0.052 0.000 1.020 344 T CB 0.482 69.336 68.868 -0.024 0.000 1.056 344 T HN 0.087 nan 8.240 nan 0.000 0.480 345 I N 2.361 122.999 120.570 0.115 0.000 2.151 345 I HA -0.146 4.024 4.170 0.001 0.000 0.243 345 I C 1.568 177.845 176.117 0.267 0.000 1.080 345 I CA 1.954 63.355 61.300 0.170 0.000 1.339 345 I CB -0.688 37.377 38.000 0.107 0.000 1.039 345 I HN 0.708 nan 8.210 nan 0.000 0.409 346 D N -1.454 119.071 120.400 0.209 0.000 2.323 346 D HA -0.152 4.488 4.640 0.001 0.000 0.209 346 D C 1.936 178.446 176.300 0.349 0.000 0.973 346 D CA 0.489 54.621 54.000 0.220 0.000 0.874 346 D CB -0.349 40.535 40.800 0.139 0.000 0.930 346 D HN 0.454 nan 8.370 nan 0.000 0.521 347 Y N 0.438 120.842 120.300 0.173 0.000 2.511 347 Y HA 0.153 4.704 4.550 0.001 0.000 0.279 347 Y C 2.100 178.078 175.900 0.130 0.000 1.157 347 Y CA 0.257 58.443 58.100 0.143 0.000 1.300 347 Y CB 0.394 38.910 38.460 0.093 0.000 1.052 347 Y HN -0.030 nan 8.280 nan 0.000 0.529 348 G N -0.426 108.419 108.800 0.075 0.000 2.453 348 G HA2 -0.178 3.782 3.960 0.001 0.000 0.215 348 G HA3 -0.178 3.782 3.960 0.001 0.000 0.215 348 G C 1.163 176.020 174.900 -0.072 0.000 1.147 348 G CA 0.300 45.351 45.100 -0.082 0.000 0.802 348 G HN 0.441 nan 8.290 nan 0.000 0.535 349 F N 0.276 120.227 119.950 0.002 0.000 2.367 349 F HA 0.076 4.603 4.527 0.001 0.000 0.298 349 F C 2.800 178.621 175.800 0.035 0.000 1.094 349 F CA 0.892 58.903 58.000 0.019 0.000 1.409 349 F CB 0.018 39.042 39.000 0.039 0.000 1.064 349 F HN 0.084 nan 8.300 nan 0.000 0.528 350 Q N 0.745 120.692 119.800 0.246 0.000 2.014 350 Q HA -0.209 4.131 4.340 0.001 0.000 0.207 350 Q C 2.291 178.349 176.000 0.097 0.000 0.993 350 Q CA 2.080 58.007 55.803 0.207 0.000 0.850 350 Q CB -0.071 28.880 28.738 0.357 0.000 0.916 350 Q HN 0.256 nan 8.270 nan 0.000 0.417 351 R N -1.071 119.413 120.500 -0.027 0.000 2.052 351 R HA -0.018 4.323 4.340 0.001 0.000 0.226 351 R C 2.669 178.934 176.300 -0.058 0.000 1.145 351 R CA 1.198 57.255 56.100 -0.072 0.000 0.952 351 R CB -1.320 28.859 30.300 -0.201 0.000 0.847 351 R HN 0.356 nan 8.270 nan 0.000 0.431 352 L N 1.394 122.556 121.223 -0.102 0.000 2.064 352 L HA -0.293 4.048 4.340 0.001 0.000 0.216 352 L C 2.397 179.236 176.870 -0.052 0.000 1.077 352 L CA 2.621 57.397 54.840 -0.106 0.000 0.766 352 L CB -1.719 40.225 42.059 -0.191 0.000 0.890 352 L HN 0.367 nan 8.230 nan 0.000 0.435 353 Q N -1.012 118.781 119.800 -0.012 0.000 2.077 353 Q HA -0.300 4.041 4.340 0.001 0.000 0.206 353 Q C 2.501 178.511 176.000 0.017 0.000 0.989 353 Q CA 2.402 58.217 55.803 0.021 0.000 0.853 353 Q CB -0.079 28.698 28.738 0.064 0.000 0.907 353 Q HN 0.846 nan 8.270 nan 0.000 0.418 354 K N -0.344 120.072 120.400 0.027 0.000 2.057 354 K HA -0.135 4.185 4.320 0.001 0.000 0.207 354 K C 2.134 178.742 176.600 0.013 0.000 1.049 354 K CA 1.656 57.963 56.287 0.033 0.000 0.931 354 K CB -0.144 32.391 32.500 0.058 0.000 0.714 354 K HN 0.280 nan 8.250 nan 0.000 0.440 355 V N -0.782 119.130 119.914 -0.004 0.000 2.788 355 V HA 0.102 4.223 4.120 0.001 0.000 0.251 355 V C 1.366 177.451 176.094 -0.016 0.000 1.068 355 V CA 0.718 63.011 62.300 -0.012 0.000 1.090 355 V CB -1.166 30.641 31.823 -0.028 0.000 0.710 355 V HN 0.158 nan 8.190 nan 0.000 0.467 356 I N 2.141 122.699 120.570 -0.019 0.000 2.505 356 I HA 0.602 4.773 4.170 0.001 0.000 0.287 356 I C -0.620 175.490 176.117 -0.011 0.000 1.104 356 I CA -1.938 59.351 61.300 -0.019 0.000 1.387 356 I CB -1.271 36.714 38.000 -0.024 0.000 1.404 356 I HN 0.299 nan 8.210 nan 0.000 0.528 366 L N 0.607 121.826 121.223 -0.007 0.000 2.183 366 L HA 1.000 5.341 4.340 0.001 0.000 0.253 366 L C -1.927 174.940 176.870 -0.005 0.000 1.048 366 L CA -1.231 53.602 54.840 -0.011 0.000 0.890 366 L CB 0.318 42.371 42.059 -0.011 0.000 1.476 366 L HN 0.732 nan 8.230 nan 0.000 0.455 367 P HA 0.577 nan 4.420 nan 0.000 0.270 367 P C -0.555 176.755 177.300 0.017 0.000 1.242 367 P CA 0.322 63.425 63.100 0.005 0.000 0.768 367 P CB 0.063 31.764 31.700 0.003 0.000 0.820 368 K N 1.418 121.833 120.400 0.025 0.000 2.466 368 K HA 0.536 4.856 4.320 0.001 0.000 0.260 368 K C -0.515 176.116 176.600 0.053 0.000 1.011 368 K CA -0.883 55.425 56.287 0.034 0.000 0.871 368 K CB 1.145 33.660 32.500 0.024 0.000 1.404 368 K HN 0.578 nan 8.250 nan 0.000 0.450 369 E N 1.045 121.286 120.200 0.068 0.000 2.751 369 E HA 0.458 4.808 4.350 0.001 0.000 0.219 369 E C 0.039 176.687 176.600 0.080 0.000 1.060 369 E CA -0.280 56.182 56.400 0.103 0.000 0.893 369 E CB 0.956 30.762 29.700 0.176 0.000 1.300 369 E HN 0.542 nan 8.360 nan 0.000 0.433 370 V N 2.581 122.525 119.914 0.049 0.000 3.121 370 V HA 0.176 4.296 4.120 0.001 0.000 0.344 370 V C 1.393 177.495 176.094 0.013 0.000 1.390 370 V CA 0.166 62.485 62.300 0.032 0.000 1.177 370 V CB -0.619 31.217 31.823 0.021 0.000 1.163 370 V HN 0.500 nan 8.190 nan 0.000 0.484 371 I N -0.463 120.112 120.570 0.008 0.000 2.163 371 I HA -0.278 3.893 4.170 0.001 0.000 0.243 371 I C 2.389 178.470 176.117 -0.060 0.000 1.085 371 I CA 1.576 62.856 61.300 -0.034 0.000 1.347 371 I CB -0.203 37.757 38.000 -0.067 0.000 1.044 371 I HN 0.495 nan 8.210 nan 0.000 0.408 372 L N 1.178 122.358 121.223 -0.071 0.000 2.010 372 L HA -0.345 3.996 4.340 0.001 0.000 0.219 372 L C 3.098 179.941 176.870 -0.044 0.000 1.077 372 L CA 2.547 57.341 54.840 -0.076 0.000 0.773 372 L CB -1.269 40.764 42.059 -0.044 0.000 0.892 372 L HN 0.301 nan 8.230 nan 0.000 0.436 373 K N 0.145 120.532 120.400 -0.022 0.000 2.062 373 K HA -0.119 4.201 4.320 0.001 0.000 0.205 373 K C 2.161 178.751 176.600 -0.016 0.000 1.051 373 K CA 1.423 57.702 56.287 -0.013 0.000 0.941 373 K CB -0.802 31.696 32.500 -0.003 0.000 0.719 373 K HN 0.284 nan 8.250 nan 0.000 0.440 374 R N -0.544 119.945 120.500 -0.018 0.000 2.152 374 R HA 0.010 4.351 4.340 0.001 0.000 0.232 374 R C 2.377 178.661 176.300 -0.026 0.000 1.117 374 R CA 1.244 57.333 56.100 -0.018 0.000 0.981 374 R CB -0.158 30.132 30.300 -0.016 0.000 0.870 374 R HN 0.506 nan 8.270 nan 0.000 0.451 375 A N -0.590 122.206 122.820 -0.040 0.000 2.220 375 A HA 0.249 4.569 4.320 0.001 0.000 0.211 375 A C 1.923 179.484 177.584 -0.038 0.000 1.176 375 A CA 0.627 52.636 52.037 -0.047 0.000 0.834 375 A CB 0.163 19.118 19.000 -0.074 0.000 0.868 375 A HN 0.326 nan 8.150 nan 0.000 0.488 376 A N 0.625 123.427 122.820 -0.031 0.000 1.929 376 A HA -0.077 4.243 4.320 0.001 0.000 0.216 376 A C 1.594 179.173 177.584 -0.009 0.000 1.176 376 A CA 1.654 53.679 52.037 -0.019 0.000 0.628 376 A CB -0.366 18.624 19.000 -0.016 0.000 0.816 376 A HN 0.392 nan 8.150 nan 0.000 0.444 377 D N 0.070 120.464 120.400 -0.010 0.000 2.117 377 D HA -0.100 4.540 4.640 0.001 0.000 0.197 377 D C 2.195 178.493 176.300 -0.003 0.000 0.987 377 D CA 1.742 55.739 54.000 -0.004 0.000 0.829 377 D CB -0.785 40.012 40.800 -0.005 0.000 0.961 377 D HN 0.367 nan 8.370 nan 0.000 0.460 378 L N 0.874 122.091 121.223 -0.010 0.000 2.141 378 L HA 0.183 4.524 4.340 0.001 0.000 0.209 378 L C 2.751 179.617 176.870 -0.006 0.000 1.094 378 L CA 2.073 56.907 54.840 -0.011 0.000 0.763 378 L CB -1.806 40.240 42.059 -0.022 0.000 0.908 378 L HN 0.211 nan 8.230 nan 0.000 0.437 379 V N -0.841 119.068 119.914 -0.007 0.000 2.788 379 V HA 0.213 4.333 4.120 0.001 0.000 0.251 379 V C 2.218 178.329 176.094 0.027 0.000 1.068 379 V CA 2.173 64.475 62.300 0.003 0.000 1.090 379 V CB -0.815 31.003 31.823 -0.008 0.000 0.710 379 V HN 0.702 nan 8.190 nan 0.000 0.467 380 E N -0.088 120.124 120.200 0.020 0.000 2.444 380 E HA 0.570 4.920 4.350 0.001 0.000 0.191 380 E C 1.835 178.452 176.600 0.029 0.000 1.041 380 E CA 1.050 57.466 56.400 0.026 0.000 0.883 380 E CB -0.038 29.669 29.700 0.012 0.000 1.024 380 E HN 0.980 nan 8.360 nan 0.000 0.470 381 A N -0.243 122.596 122.820 0.031 0.000 1.878 381 A HA 0.540 4.860 4.320 0.001 0.000 0.213 381 A C 1.575 179.197 177.584 0.063 0.000 1.192 381 A CA 1.474 53.531 52.037 0.033 0.000 0.619 381 A CB -0.102 18.910 19.000 0.020 0.000 0.837 381 A HN 1.311 nan 8.150 nan 0.000 0.446 382 L N -1.396 119.883 121.223 0.093 0.000 2.342 382 L HA 0.735 5.076 4.340 0.001 0.000 0.276 382 L C -0.093 176.977 176.870 0.332 0.000 0.997 382 L CA -1.157 53.806 54.840 0.204 0.000 0.838 382 L CB -1.139 40.998 42.059 0.130 0.000 1.224 382 L HN 0.570 nan 8.230 nan 0.000 0.416 383 Y N 0.000 120.293 120.300 -0.011 0.000 2.660 383 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 383 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 383 Y CB 0.000 38.453 38.460 -0.012 0.000 1.050 383 Y HN 0.000 nan 8.280 nan 0.000 0.758