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 3bzu_1_C DATA FIRST_RESID 24 DATA SEQUENCE NEEFRPEMLQ GKKVIVTGAS KGIGREMAYH LAKMGAHVVV TARSKETLQK DATA SEQUENCE VVSHCLELGA ASAHYIAGTM EDMTFAEQFV AQAGKLMGGL DMLILNHITN DATA SEQUENCE TSLNLFHDDI HHVRKSMEVN FLSYVVLTVA ALPMLKQSNG SIVVVSSLAG DATA SEQUENCE KVAYPMVAAY SASKFALDGF FSSIRKEYSV SRVNVSITLC VLGLIDTETA DATA SEQUENCE MKAVXXXXXM QAAPKEECAL EIIKGGALRQ EEVYYDSSLW TTLLIRNPSR DATA SEQUENCE KILEFLYST 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.525 175.510 0.025 0.000 1.280 24 N CA 0.000 53.064 53.050 0.023 0.000 0.885 24 N CB 0.000 38.498 38.487 0.019 0.000 1.341 25 E N 0.789 121.008 120.200 0.031 0.000 2.447 25 E HA 0.354 4.700 4.350 -0.006 0.000 0.258 25 E C -1.121 175.508 176.600 0.048 0.000 0.916 25 E CA -0.910 55.510 56.400 0.033 0.000 0.846 25 E CB 1.522 31.238 29.700 0.027 0.000 1.517 25 E HN 0.387 nan 8.360 nan 0.000 0.418 26 E N -0.012 120.218 120.200 0.050 0.000 2.339 26 E HA 0.460 4.807 4.350 -0.006 0.000 0.262 26 E C -1.281 175.382 176.600 0.105 0.000 0.934 26 E CA -0.846 55.603 56.400 0.081 0.000 0.802 26 E CB 1.338 31.076 29.700 0.064 0.000 1.275 26 E HN 0.293 nan 8.360 nan 0.000 0.427 27 F N 1.742 121.693 119.950 0.001 0.000 2.396 27 F HA 0.416 4.939 4.527 -0.006 0.000 0.343 27 F C -0.291 175.509 175.800 0.000 0.000 1.104 27 F CA -0.426 57.572 58.000 -0.003 0.000 1.161 27 F CB 0.816 39.809 39.000 -0.010 0.000 1.146 27 F HN 0.524 nan 8.300 nan 0.000 0.522 28 R N 6.091 125.970 120.500 -1.035 0.000 2.604 28 R HA 0.378 4.715 4.340 -0.006 0.000 0.281 28 R C -2.778 172.808 176.300 -1.190 0.000 1.020 28 R CA -1.878 53.714 56.100 -0.846 0.000 0.899 28 R CB 1.305 31.390 30.300 -0.359 0.000 1.205 28 R HN 0.279 nan 8.270 nan 0.000 0.450 29 P HA -0.206 nan 4.420 nan 0.000 0.217 29 P C 0.335 177.512 177.300 -0.205 0.000 1.148 29 P CA 1.357 64.285 63.100 -0.288 0.000 0.834 29 P CB 0.313 31.999 31.700 -0.022 0.000 0.783 30 E N -0.804 119.266 120.200 -0.216 0.000 2.401 30 E HA -0.103 4.244 4.350 -0.006 0.000 0.199 30 E C 1.983 178.520 176.600 -0.105 0.000 1.023 30 E CA 0.910 57.237 56.400 -0.122 0.000 0.859 30 E CB -0.982 28.653 29.700 -0.107 0.000 0.780 30 E HN 0.359 nan 8.360 nan 0.000 0.523 31 M N -0.551 118.949 119.600 -0.168 0.000 2.374 31 M HA -0.084 4.392 4.480 -0.006 0.000 0.264 31 M C 0.952 177.262 176.300 0.016 0.000 1.067 31 M CA 0.755 56.010 55.300 -0.075 0.000 1.103 31 M CB 0.165 32.714 32.600 -0.086 0.000 1.402 31 M HN 0.086 nan 8.290 nan 0.000 0.444 32 L N -0.532 120.715 121.223 0.038 0.000 2.556 32 L HA 0.159 4.496 4.340 -0.006 0.000 0.226 32 L C 1.032 177.937 176.870 0.059 0.000 1.089 32 L CA 0.582 55.470 54.840 0.081 0.000 0.864 32 L CB -0.795 41.343 42.059 0.132 0.000 1.067 32 L HN 0.340 nan 8.230 nan 0.000 0.477 33 Q N 0.715 120.533 119.800 0.030 0.000 2.362 33 Q HA 0.136 4.472 4.340 -0.006 0.000 0.305 33 Q C 1.157 177.183 176.000 0.043 0.000 1.120 33 Q CA 1.028 56.843 55.803 0.021 0.000 1.011 33 Q CB 0.109 28.846 28.738 -0.001 0.000 1.048 33 Q HN 0.522 nan 8.270 nan 0.000 0.386 34 G N 3.310 112.148 108.800 0.063 0.000 2.179 34 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.260 34 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.260 34 G C -0.159 174.862 174.900 0.201 0.000 0.977 34 G CA 0.057 45.244 45.100 0.144 0.000 0.641 34 G HN 0.519 nan 8.290 nan 0.000 0.533 35 K N 0.634 121.120 120.400 0.143 0.000 2.237 35 K HA 0.373 4.689 4.320 -0.006 0.000 0.270 35 K C 0.411 177.107 176.600 0.159 0.000 1.015 35 K CA -0.048 56.311 56.287 0.119 0.000 0.949 35 K CB 0.801 33.352 32.500 0.086 0.000 0.976 35 K HN 0.370 nan 8.250 nan 0.000 0.472 36 K N 1.434 121.888 120.400 0.090 0.000 2.281 36 K HA 0.349 4.666 4.320 -0.006 0.000 0.272 36 K C -0.688 175.951 176.600 0.065 0.000 1.048 36 K CA -0.564 55.769 56.287 0.077 0.000 0.898 36 K CB 1.221 33.706 32.500 -0.025 0.000 1.128 36 K HN 0.138 nan 8.250 nan 0.000 0.460 37 V N 4.839 124.808 119.914 0.092 0.000 2.531 37 V HA 0.390 4.507 4.120 -0.006 0.000 0.301 37 V C -0.231 175.917 176.094 0.090 0.000 1.034 37 V CA -0.880 61.468 62.300 0.080 0.000 0.865 37 V CB 1.622 33.497 31.823 0.086 0.000 0.995 37 V HN 0.683 nan 8.190 nan 0.000 0.424 38 I N 4.497 125.116 120.570 0.083 0.000 2.365 38 I HA 0.447 4.613 4.170 -0.006 0.000 0.291 38 I C -0.606 175.583 176.117 0.120 0.000 1.004 38 I CA -0.545 60.836 61.300 0.136 0.000 1.311 38 I CB 1.791 39.884 38.000 0.155 0.000 1.401 38 I HN 0.318 nan 8.210 nan 0.000 0.491 39 V N 4.993 124.990 119.914 0.137 0.000 2.407 39 V HA 0.312 4.429 4.120 -0.006 0.000 0.291 39 V C 0.342 176.478 176.094 0.070 0.000 1.018 39 V CA -0.663 61.684 62.300 0.079 0.000 0.842 39 V CB 1.525 33.381 31.823 0.056 0.000 0.996 39 V HN 0.855 nan 8.190 nan 0.000 0.426 40 T N 0.845 115.423 114.554 0.041 0.000 2.881 40 T HA 0.573 4.920 4.350 -0.006 0.000 0.278 40 T C 1.041 175.778 174.700 0.061 0.000 0.982 40 T CA 0.259 62.372 62.100 0.022 0.000 0.989 40 T CB 1.415 70.346 68.868 0.103 0.000 1.058 40 T HN 1.945 nan 8.240 nan 0.000 0.529 41 G N 0.179 109.025 108.800 0.076 0.000 2.421 41 G HA2 -0.013 3.943 3.960 -0.006 0.000 0.300 41 G HA3 -0.013 3.943 3.960 -0.006 0.000 0.300 41 G C 0.654 175.570 174.900 0.026 0.000 0.974 41 G CA 0.179 45.330 45.100 0.084 0.000 1.062 41 G HN 1.515 nan 8.290 nan 0.000 0.514 42 A N -0.340 122.479 122.820 -0.002 0.000 2.348 42 A HA 0.534 4.851 4.320 -0.006 0.000 0.224 42 A C 2.250 179.796 177.584 -0.063 0.000 1.227 42 A CA 1.358 53.376 52.037 -0.031 0.000 0.885 42 A CB -0.085 18.910 19.000 -0.008 0.000 0.933 42 A HN 1.464 nan 8.150 nan 0.000 0.506 43 S N 0.403 116.074 115.700 -0.047 0.000 2.461 43 S HA 0.069 4.536 4.470 -0.006 0.000 0.228 43 S C 0.832 175.395 174.600 -0.063 0.000 1.005 43 S CA 0.615 58.780 58.200 -0.059 0.000 0.942 43 S CB -0.194 62.975 63.200 -0.053 0.000 0.776 43 S HN 0.664 nan 8.310 nan 0.000 0.514 44 K N -0.921 119.448 120.400 -0.052 0.000 2.428 44 K HA 0.631 4.948 4.320 -0.006 0.000 0.279 44 K C 0.617 177.194 176.600 -0.038 0.000 1.041 44 K CA -0.744 55.516 56.287 -0.046 0.000 0.887 44 K CB 0.187 32.675 32.500 -0.021 0.000 1.535 44 K HN 0.259 nan 8.250 nan 0.000 0.417 45 G N 0.842 109.629 108.800 -0.022 0.000 2.582 45 G HA2 -0.339 3.617 3.960 -0.006 0.000 0.288 45 G HA3 -0.339 3.617 3.960 -0.006 0.000 0.288 45 G C 0.808 175.700 174.900 -0.013 0.000 1.247 45 G CA 0.502 45.599 45.100 -0.004 0.000 0.972 45 G HN 0.633 nan 8.290 nan 0.000 0.557 46 I N 1.590 122.162 120.570 0.004 0.000 2.208 46 I HA -0.074 4.092 4.170 -0.006 0.000 0.245 46 I C 3.085 179.190 176.117 -0.020 0.000 1.097 46 I CA 2.083 63.383 61.300 -0.001 0.000 1.363 46 I CB -0.684 37.320 38.000 0.008 0.000 1.051 46 I HN 0.657 nan 8.210 nan 0.000 0.413 47 G N 0.444 109.231 108.800 -0.021 0.000 2.418 47 G HA2 -0.281 3.675 3.960 -0.006 0.000 0.217 47 G HA3 -0.281 3.675 3.960 -0.006 0.000 0.217 47 G C 1.752 176.597 174.900 -0.093 0.000 1.158 47 G CA 0.802 45.883 45.100 -0.032 0.000 0.771 47 G HN 0.295 nan 8.290 nan 0.000 0.545 48 R N 0.321 120.731 120.500 -0.150 0.000 2.073 48 R HA -0.089 4.247 4.340 -0.006 0.000 0.234 48 R C 2.442 178.455 176.300 -0.478 0.000 1.134 48 R CA 1.635 57.529 56.100 -0.343 0.000 0.952 48 R CB -0.181 29.922 30.300 -0.327 0.000 0.850 48 R HN 0.215 nan 8.270 nan 0.000 0.433 49 E N 0.601 120.671 120.200 -0.217 0.000 2.085 49 E HA -0.245 4.101 4.350 -0.006 0.000 0.194 49 E C 2.039 178.685 176.600 0.075 0.000 0.994 49 E CA 1.639 58.011 56.400 -0.047 0.000 0.801 49 E CB -0.307 29.437 29.700 0.074 0.000 0.743 49 E HN 0.515 nan 8.360 nan 0.000 0.453 50 M N 0.249 119.878 119.600 0.049 0.000 2.117 50 M HA -0.137 4.340 4.480 -0.006 0.000 0.262 50 M C 2.412 178.764 176.300 0.086 0.000 1.065 50 M CA 1.610 56.964 55.300 0.089 0.000 1.114 50 M CB -0.386 32.227 32.600 0.022 0.000 1.361 50 M HN 0.085 nan 8.290 nan 0.000 0.408 51 A N -0.193 122.625 122.820 -0.004 0.000 1.902 51 A HA -0.175 4.141 4.320 -0.006 0.000 0.217 51 A C 1.836 179.509 177.584 0.147 0.000 1.181 51 A CA 1.415 53.471 52.037 0.032 0.000 0.623 51 A CB -0.934 18.042 19.000 -0.041 0.000 0.818 51 A HN 0.417 nan 8.150 nan 0.000 0.443 52 Y N 0.030 120.342 120.300 0.021 0.000 2.145 52 Y HA -0.201 4.345 4.550 -0.006 0.000 0.286 52 Y C 2.658 178.515 175.900 -0.071 0.000 1.145 52 Y CA 1.023 59.096 58.100 -0.045 0.000 1.148 52 Y CB -1.291 37.128 38.460 -0.068 0.000 0.981 52 Y HN 0.465 nan 8.280 nan 0.000 0.507 53 H N -0.249 118.933 119.070 0.185 0.000 2.319 53 H HA -0.151 4.401 4.556 -0.006 0.000 0.299 53 H C 2.420 177.803 175.328 0.092 0.000 1.092 53 H CA 1.850 57.964 56.048 0.109 0.000 1.302 53 H CB -0.584 29.219 29.762 0.069 0.000 1.373 53 H HN 0.298 nan 8.280 nan 0.000 0.497 54 L N 0.119 121.467 121.223 0.209 0.000 2.083 54 L HA -0.145 4.192 4.340 -0.006 0.000 0.209 54 L C 2.966 179.894 176.870 0.096 0.000 1.083 54 L CA 0.940 55.864 54.840 0.140 0.000 0.752 54 L CB -0.503 41.625 42.059 0.116 0.000 0.899 54 L HN 0.198 nan 8.230 nan 0.000 0.433 55 A N 0.046 122.919 122.820 0.088 0.000 1.883 55 A HA -0.278 4.039 4.320 -0.006 0.000 0.217 55 A C 2.391 179.974 177.584 -0.001 0.000 1.186 55 A CA 2.081 54.136 52.037 0.031 0.000 0.624 55 A CB -0.476 18.539 19.000 0.025 0.000 0.822 55 A HN 0.303 nan 8.150 nan 0.000 0.444 56 K N -1.163 119.245 120.400 0.013 0.000 2.147 56 K HA 0.003 4.319 4.320 -0.006 0.000 0.205 56 K C 1.851 178.469 176.600 0.031 0.000 1.049 56 K CA 1.447 57.736 56.287 0.004 0.000 0.936 56 K CB -0.192 32.319 32.500 0.018 0.000 0.722 56 K HN 0.530 nan 8.250 nan 0.000 0.446 57 M N -0.864 118.776 119.600 0.066 0.000 2.619 57 M HA 0.046 4.522 4.480 -0.006 0.000 0.251 57 M C 0.722 177.039 176.300 0.027 0.000 1.106 57 M CA 0.886 56.225 55.300 0.064 0.000 1.086 57 M CB 0.629 33.296 32.600 0.112 0.000 1.465 57 M HN 0.389 nan 8.290 nan 0.000 0.506 58 G N 1.081 109.884 108.800 0.006 0.000 2.171 58 G HA2 -0.153 3.803 3.960 -0.006 0.000 0.238 58 G HA3 -0.153 3.803 3.960 -0.006 0.000 0.238 58 G C 0.036 174.912 174.900 -0.040 0.000 1.039 58 G CA 0.015 45.097 45.100 -0.030 0.000 0.759 58 G HN 0.674 nan 8.290 nan 0.000 0.501 59 A N 0.051 122.867 122.820 -0.006 0.000 2.287 59 A HA 0.699 5.015 4.320 -0.006 0.000 0.273 59 A C 0.480 178.032 177.584 -0.053 0.000 1.091 59 A CA -0.486 51.564 52.037 0.022 0.000 0.817 59 A CB 0.377 19.424 19.000 0.079 0.000 1.069 59 A HN 0.491 nan 8.150 nan 0.000 0.492 60 H N -0.060 119.039 119.070 0.048 0.000 2.646 60 H HA 0.401 4.953 4.556 -0.006 0.000 0.325 60 H C -0.277 175.095 175.328 0.073 0.000 1.075 60 H CA 0.362 56.447 56.048 0.061 0.000 1.421 60 H CB 1.067 30.861 29.762 0.054 0.000 1.461 60 H HN 0.565 nan 8.280 nan 0.000 0.525 61 V N 1.123 121.148 119.914 0.185 0.000 2.638 61 V HA 0.466 4.583 4.120 -0.006 0.000 0.306 61 V C -0.599 175.613 176.094 0.196 0.000 1.052 61 V CA -0.816 61.581 62.300 0.161 0.000 0.885 61 V CB 1.728 33.625 31.823 0.124 0.000 0.999 61 V HN 0.388 nan 8.190 nan 0.000 0.424 62 V N 5.937 125.966 119.914 0.192 0.000 2.350 62 V HA 0.584 4.700 4.120 -0.006 0.000 0.285 62 V C 0.194 176.460 176.094 0.286 0.000 1.014 62 V CA -0.254 62.188 62.300 0.237 0.000 0.831 62 V CB 1.632 33.545 31.823 0.149 0.000 1.000 62 V HN 1.092 nan 8.190 nan 0.000 0.433 63 V N 2.307 122.392 119.914 0.285 0.000 2.612 63 V HA 0.907 5.023 4.120 -0.006 0.000 0.301 63 V C -0.110 176.129 176.094 0.242 0.000 1.046 63 V CA -0.156 62.281 62.300 0.228 0.000 0.946 63 V CB 1.690 33.607 31.823 0.157 0.000 1.003 63 V HN 0.787 nan 8.190 nan 0.000 0.459 64 T N 1.833 116.431 114.554 0.072 0.000 2.896 64 T HA 0.917 5.264 4.350 -0.006 0.000 0.297 64 T C -0.523 174.138 174.700 -0.065 0.000 1.108 64 T CA 0.356 62.424 62.100 -0.054 0.000 1.004 64 T CB 1.649 70.189 68.868 -0.546 0.000 1.159 64 T HN 2.246 nan 8.240 nan 0.000 0.499 65 A N 2.088 124.873 122.820 -0.059 0.000 2.343 65 A HA 0.510 4.826 4.320 -0.006 0.000 0.296 65 A C 0.216 177.747 177.584 -0.089 0.000 1.020 65 A CA -0.495 51.498 52.037 -0.073 0.000 0.579 65 A CB 0.189 19.162 19.000 -0.045 0.000 1.441 65 A HN 0.769 nan 8.150 nan 0.000 0.552 66 R N 0.194 120.636 120.500 -0.097 0.000 2.127 66 R HA 0.146 4.483 4.340 -0.006 0.000 0.217 66 R C 0.275 176.523 176.300 -0.086 0.000 1.074 66 R CA 1.136 57.166 56.100 -0.118 0.000 0.991 66 R CB 0.021 30.257 30.300 -0.106 0.000 0.895 66 R HN 0.479 nan 8.270 nan 0.000 0.450 67 S N 2.063 117.717 115.700 -0.076 0.000 3.065 67 S HA 0.042 4.509 4.470 -0.006 0.000 0.311 67 S C 0.895 175.420 174.600 -0.125 0.000 1.204 67 S CA -0.088 58.063 58.200 -0.082 0.000 1.040 67 S CB 0.753 63.910 63.200 -0.073 0.000 1.436 67 S HN 0.233 nan 8.310 nan 0.000 0.532 68 K N 2.833 123.168 120.400 -0.108 0.000 2.059 68 K HA -0.240 4.077 4.320 -0.006 0.000 0.212 68 K C 1.728 178.159 176.600 -0.282 0.000 1.050 68 K CA 1.806 57.996 56.287 -0.163 0.000 0.927 68 K CB -0.053 32.442 32.500 -0.008 0.000 0.714 68 K HN 0.428 nan 8.250 nan 0.000 0.447 69 E N -0.488 119.620 120.200 -0.153 0.000 2.158 69 E HA -0.062 4.284 4.350 -0.006 0.000 0.191 69 E C 1.652 178.168 176.600 -0.140 0.000 0.982 69 E CA 1.503 57.828 56.400 -0.126 0.000 0.823 69 E CB 0.116 29.778 29.700 -0.062 0.000 0.766 69 E HN 0.352 nan 8.360 nan 0.000 0.468 70 T N 0.560 115.034 114.554 -0.133 0.000 2.821 70 T HA -0.074 4.273 4.350 -0.006 0.000 0.267 70 T C 1.756 176.369 174.700 -0.146 0.000 1.046 70 T CA 0.877 62.913 62.100 -0.107 0.000 1.139 70 T CB -0.136 68.686 68.868 -0.077 0.000 0.871 70 T HN 0.115 nan 8.240 nan 0.000 0.454 71 L N 0.809 121.871 121.223 -0.268 0.000 2.056 71 L HA -0.129 4.207 4.340 -0.006 0.000 0.207 71 L C 2.933 179.583 176.870 -0.366 0.000 1.078 71 L CA 1.287 55.925 54.840 -0.337 0.000 0.749 71 L CB -0.646 41.115 42.059 -0.496 0.000 0.901 71 L HN 0.301 nan 8.230 nan 0.000 0.433 72 Q N 0.073 119.557 119.800 -0.527 0.000 2.112 72 Q HA -0.267 4.069 4.340 -0.006 0.000 0.206 72 Q C 2.227 178.216 176.000 -0.018 0.000 0.987 72 Q CA 1.568 57.269 55.803 -0.170 0.000 0.858 72 Q CB -0.198 28.485 28.738 -0.091 0.000 0.905 72 Q HN 0.455 nan 8.270 nan 0.000 0.420 73 K N 0.170 120.550 120.400 -0.034 0.000 2.057 73 K HA -0.112 4.204 4.320 -0.006 0.000 0.207 73 K C 2.141 178.809 176.600 0.113 0.000 1.049 73 K CA 1.202 57.508 56.287 0.031 0.000 0.931 73 K CB -0.061 32.445 32.500 0.010 0.000 0.714 73 K HN 0.046 nan 8.250 nan 0.000 0.440 74 V N 0.988 120.967 119.914 0.109 0.000 2.343 74 V HA -0.224 3.893 4.120 -0.006 0.000 0.247 74 V C 2.298 178.539 176.094 0.245 0.000 1.051 74 V CA 1.444 63.874 62.300 0.217 0.000 1.036 74 V CB -0.302 31.561 31.823 0.067 0.000 0.654 74 V HN 0.081 nan 8.190 nan 0.000 0.451 75 V N -0.166 119.842 119.914 0.157 0.000 2.295 75 V HA -0.240 3.876 4.120 -0.006 0.000 0.246 75 V C 2.577 178.736 176.094 0.110 0.000 1.049 75 V CA 2.411 64.800 62.300 0.148 0.000 1.024 75 V CB -0.596 31.347 31.823 0.199 0.000 0.648 75 V HN 0.568 nan 8.190 nan 0.000 0.447 76 S N -1.092 114.672 115.700 0.106 0.000 2.382 76 S HA -0.257 4.210 4.470 -0.006 0.000 0.228 76 S C 1.965 176.614 174.600 0.082 0.000 1.027 76 S CA 1.838 60.084 58.200 0.076 0.000 0.991 76 S CB -0.434 62.808 63.200 0.070 0.000 0.823 76 S HN 0.786 nan 8.310 nan 0.000 0.469 77 H N 0.071 119.151 119.070 0.016 0.000 2.462 77 H HA 0.081 4.633 4.556 -0.006 0.000 0.292 77 H C 2.010 177.293 175.328 -0.074 0.000 1.049 77 H CA 0.849 56.854 56.048 -0.071 0.000 1.334 77 H CB -0.523 29.142 29.762 -0.162 0.000 1.404 77 H HN 0.343 nan 8.280 nan 0.000 0.544 78 C N -0.172 119.128 119.300 -0.000 0.000 2.446 78 C HA -0.042 4.414 4.460 -0.006 0.000 0.277 78 C C 2.805 177.739 174.990 -0.092 0.000 1.275 78 C CA 0.638 59.645 59.018 -0.020 0.000 1.727 78 C CB -0.991 26.813 27.740 0.106 0.000 2.010 78 C HN 0.544 nan 8.230 nan 0.000 0.486 79 L N 0.357 121.541 121.223 -0.065 0.000 1.976 79 L HA -0.180 4.156 4.340 -0.006 0.000 0.209 79 L C 2.664 179.473 176.870 -0.102 0.000 1.071 79 L CA 1.626 56.422 54.840 -0.074 0.000 0.746 79 L CB -1.033 40.997 42.059 -0.049 0.000 0.890 79 L HN 0.388 nan 8.230 nan 0.000 0.432 80 E N 0.315 120.446 120.200 -0.115 0.000 2.113 80 E HA -0.305 4.041 4.350 -0.006 0.000 0.210 80 E C 2.193 178.678 176.600 -0.191 0.000 1.040 80 E CA 1.832 58.149 56.400 -0.139 0.000 0.847 80 E CB -0.337 29.277 29.700 -0.142 0.000 0.755 80 E HN 0.447 nan 8.360 nan 0.000 0.459 81 L N -1.164 119.876 121.223 -0.304 0.000 2.465 81 L HA -0.048 4.289 4.340 -0.006 0.000 0.224 81 L C 1.522 178.304 176.870 -0.147 0.000 1.145 81 L CA 0.720 55.398 54.840 -0.270 0.000 0.834 81 L CB 0.038 41.881 42.059 -0.360 0.000 0.944 81 L HN 0.436 nan 8.230 nan 0.000 0.451 82 G N -0.911 107.817 108.800 -0.119 0.000 2.159 82 G HA2 -0.145 3.811 3.960 -0.006 0.000 0.170 82 G HA3 -0.145 3.811 3.960 -0.006 0.000 0.170 82 G C 0.339 175.191 174.900 -0.079 0.000 1.007 82 G CA -0.279 44.771 45.100 -0.084 0.000 0.672 82 G HN 0.426 nan 8.290 nan 0.000 0.507 83 A N 0.297 123.068 122.820 -0.081 0.000 2.561 83 A HA 0.670 4.986 4.320 -0.006 0.000 0.234 83 A C 1.903 179.402 177.584 -0.141 0.000 1.055 83 A CA 1.151 53.136 52.037 -0.087 0.000 0.756 83 A CB 0.244 19.210 19.000 -0.057 0.000 0.986 83 A HN 1.849 nan 8.150 nan 0.000 0.505 84 A N 2.015 124.689 122.820 -0.243 0.000 1.908 84 A HA 0.249 4.565 4.320 -0.006 0.000 0.218 84 A C 1.274 178.650 177.584 -0.346 0.000 1.181 84 A CA 2.036 53.829 52.037 -0.406 0.000 0.627 84 A CB -0.634 17.857 19.000 -0.848 0.000 0.818 84 A HN 2.252 nan 8.150 nan 0.000 0.445 85 S N -4.033 111.504 115.700 -0.272 0.000 2.587 85 S HA 0.698 5.164 4.470 -0.006 0.000 0.269 85 S C -0.873 173.718 174.600 -0.014 0.000 1.154 85 S CA -0.153 58.013 58.200 -0.057 0.000 0.824 85 S CB 1.083 64.391 63.200 0.179 0.000 1.118 85 S HN 1.764 nan 8.310 nan 0.000 0.462 86 A N 1.452 124.203 122.820 -0.114 0.000 2.517 86 A HA 0.828 5.144 4.320 -0.006 0.000 0.297 86 A C -1.265 176.162 177.584 -0.262 0.000 1.050 86 A CA -0.613 51.392 52.037 -0.054 0.000 0.694 86 A CB 1.109 20.105 19.000 -0.006 0.000 1.277 86 A HN 0.888 nan 8.150 nan 0.000 0.400 87 H N 0.158 119.301 119.070 0.121 0.000 2.985 87 H HA 0.589 5.142 4.556 -0.006 0.000 0.360 87 H C -1.595 173.847 175.328 0.191 0.000 1.221 87 H CA -0.153 55.956 56.048 0.102 0.000 1.121 87 H CB 2.211 31.991 29.762 0.030 0.000 1.854 87 H HN 0.853 nan 8.280 nan 0.000 0.551 88 Y N -0.482 119.964 120.300 0.243 0.000 2.545 88 Y HA 0.748 5.294 4.550 -0.006 0.000 0.348 88 Y C -1.464 174.576 175.900 0.233 0.000 1.002 88 Y CA -1.161 57.065 58.100 0.210 0.000 1.039 88 Y CB 1.448 39.991 38.460 0.137 0.000 1.271 88 Y HN 0.411 nan 8.280 nan 0.000 0.467 89 I N 2.969 123.785 120.570 0.410 0.000 2.512 89 I HA 0.654 4.821 4.170 -0.006 0.000 0.287 89 I C -0.660 175.741 176.117 0.473 0.000 1.069 89 I CA -1.272 60.255 61.300 0.378 0.000 1.056 89 I CB 1.962 40.250 38.000 0.480 0.000 1.229 89 I HN 0.944 nan 8.210 nan 0.000 0.429 90 A N 4.457 127.532 122.820 0.425 0.000 2.310 90 A HA 0.962 5.279 4.320 -0.006 0.000 0.299 90 A C 0.209 177.736 177.584 -0.095 0.000 1.147 90 A CA -0.077 52.075 52.037 0.190 0.000 0.818 90 A CB 1.008 20.104 19.000 0.160 0.000 1.096 90 A HN 0.990 nan 8.150 nan 0.000 0.495 91 G N -0.713 107.779 108.800 -0.513 0.000 2.328 91 G HA2 0.480 4.436 3.960 -0.006 0.000 0.295 91 G HA3 0.480 4.436 3.960 -0.006 0.000 0.295 91 G C -0.787 173.566 174.900 -0.911 0.000 1.413 91 G CA 0.140 44.459 45.100 -1.302 0.000 0.817 91 G HN 1.017 nan 8.290 nan 0.000 0.546 92 T N 0.515 114.638 114.554 -0.718 0.000 2.837 92 T HA 0.456 4.802 4.350 -0.006 0.000 0.285 92 T C 1.267 175.872 174.700 -0.158 0.000 0.984 92 T CA -0.563 61.346 62.100 -0.320 0.000 1.049 92 T CB 0.699 69.461 68.868 -0.176 0.000 0.947 92 T HN 0.330 nan 8.240 nan 0.000 0.472 93 M N 3.411 122.967 119.600 -0.072 0.000 2.563 93 M HA 0.136 4.613 4.480 -0.006 0.000 0.231 93 M C 1.417 177.774 176.300 0.095 0.000 1.136 93 M CA 0.531 55.846 55.300 0.025 0.000 1.026 93 M CB -0.626 31.851 32.600 -0.206 0.000 1.597 93 M HN 0.750 nan 8.290 nan 0.000 0.495 94 E N -0.114 120.120 120.200 0.057 0.000 2.358 94 E HA -0.090 4.256 4.350 -0.006 0.000 0.195 94 E C 0.316 176.955 176.600 0.065 0.000 1.010 94 E CA 0.362 56.800 56.400 0.064 0.000 0.856 94 E CB 0.081 29.804 29.700 0.039 0.000 0.795 94 E HN 0.264 nan 8.360 nan 0.000 0.504 95 D N 0.489 120.935 120.400 0.078 0.000 2.412 95 D HA 0.059 4.696 4.640 -0.006 0.000 0.224 95 D C 0.902 177.292 176.300 0.150 0.000 1.093 95 D CA -0.257 53.804 54.000 0.101 0.000 0.850 95 D CB 0.849 41.704 40.800 0.093 0.000 1.046 95 D HN -0.176 nan 8.370 nan 0.000 0.507 96 M N 2.112 121.773 119.600 0.103 0.000 2.229 96 M HA -0.091 4.385 4.480 -0.006 0.000 0.264 96 M C 1.634 177.986 176.300 0.086 0.000 1.063 96 M CA 0.985 56.337 55.300 0.086 0.000 1.114 96 M CB -1.124 31.506 32.600 0.050 0.000 1.387 96 M HN 0.329 nan 8.290 nan 0.000 0.420 97 T N 0.570 115.182 114.554 0.096 0.000 2.777 97 T HA -0.139 4.208 4.350 -0.006 0.000 0.266 97 T C 1.583 176.353 174.700 0.117 0.000 1.040 97 T CA 1.134 63.286 62.100 0.087 0.000 1.141 97 T CB -0.568 68.350 68.868 0.082 0.000 0.868 97 T HN 0.301 nan 8.240 nan 0.000 0.444 98 F N 2.624 122.595 119.950 0.035 0.000 2.095 98 F HA -0.052 4.472 4.527 -0.006 0.000 0.298 98 F C 2.488 178.340 175.800 0.087 0.000 1.104 98 F CA 0.999 59.030 58.000 0.050 0.000 1.232 98 F CB -0.805 38.207 39.000 0.020 0.000 0.987 98 F HN 0.153 nan 8.300 nan 0.000 0.475 99 A N 0.790 123.626 122.820 0.027 0.000 1.892 99 A HA -0.284 4.032 4.320 -0.006 0.000 0.218 99 A C 2.210 179.763 177.584 -0.053 0.000 1.188 99 A CA 2.156 54.168 52.037 -0.041 0.000 0.631 99 A CB -1.195 17.851 19.000 0.075 0.000 0.822 99 A HN 0.707 nan 8.150 nan 0.000 0.447 100 E N -0.485 119.697 120.200 -0.029 0.000 2.047 100 E HA -0.263 4.083 4.350 -0.006 0.000 0.191 100 E C 2.005 178.556 176.600 -0.081 0.000 0.987 100 E CA 1.301 57.681 56.400 -0.035 0.000 0.799 100 E CB -0.521 29.171 29.700 -0.012 0.000 0.752 100 E HN 0.737 nan 8.360 nan 0.000 0.449 101 Q N -0.092 119.650 119.800 -0.096 0.000 2.170 101 Q HA -0.134 4.202 4.340 -0.006 0.000 0.203 101 Q C 1.960 177.844 176.000 -0.194 0.000 0.976 101 Q CA 1.576 57.310 55.803 -0.114 0.000 0.858 101 Q CB -0.293 28.412 28.738 -0.054 0.000 0.907 101 Q HN 0.379 nan 8.270 nan 0.000 0.433 102 F N 0.327 119.997 119.950 -0.468 0.000 2.134 102 F HA -0.196 4.327 4.527 -0.006 0.000 0.299 102 F C 1.824 177.464 175.800 -0.266 0.000 1.097 102 F CA 1.082 58.776 58.000 -0.510 0.000 1.264 102 F CB -0.286 38.198 39.000 -0.860 0.000 1.001 102 F HN -0.198 nan 8.300 nan 0.000 0.479 103 V N 0.636 120.271 119.914 -0.464 0.000 2.548 103 V HA -0.212 3.905 4.120 -0.006 0.000 0.249 103 V C 2.765 178.640 176.094 -0.366 0.000 1.055 103 V CA 1.512 63.529 62.300 -0.471 0.000 1.065 103 V CB -1.347 30.378 31.823 -0.162 0.000 0.681 103 V HN 0.521 nan 8.190 nan 0.000 0.462 104 A N -0.356 122.308 122.820 -0.260 0.000 1.877 104 A HA -0.298 4.018 4.320 -0.006 0.000 0.216 104 A C 2.170 179.622 177.584 -0.220 0.000 1.186 104 A CA 2.213 54.136 52.037 -0.191 0.000 0.620 104 A CB -0.513 18.409 19.000 -0.130 0.000 0.822 104 A HN 0.527 nan 8.150 nan 0.000 0.443 105 Q N -0.352 119.291 119.800 -0.262 0.000 2.172 105 Q HA 0.072 4.408 4.340 -0.006 0.000 0.200 105 Q C 1.985 177.796 176.000 -0.315 0.000 0.964 105 Q CA 1.808 57.463 55.803 -0.247 0.000 0.855 105 Q CB -0.542 28.081 28.738 -0.192 0.000 0.918 105 Q HN 0.548 nan 8.270 nan 0.000 0.444 106 A N -0.183 122.344 122.820 -0.489 0.000 1.877 106 A HA -0.052 4.265 4.320 -0.006 0.000 0.216 106 A C 2.290 179.704 177.584 -0.283 0.000 1.186 106 A CA 1.593 53.357 52.037 -0.455 0.000 0.620 106 A CB -1.434 17.125 19.000 -0.734 0.000 0.822 106 A HN 0.544 nan 8.150 nan 0.000 0.443 107 G N -0.364 108.279 108.800 -0.262 0.000 2.442 107 G HA2 -0.244 3.713 3.960 -0.006 0.000 0.219 107 G HA3 -0.244 3.713 3.960 -0.006 0.000 0.219 107 G C 1.676 176.479 174.900 -0.162 0.000 1.141 107 G CA 1.132 46.123 45.100 -0.181 0.000 0.763 107 G HN 0.578 nan 8.290 nan 0.000 0.554 108 K N -0.189 120.108 120.400 -0.171 0.000 2.057 108 K HA 0.073 4.389 4.320 -0.006 0.000 0.207 108 K C 2.474 178.975 176.600 -0.166 0.000 1.049 108 K CA 0.757 56.953 56.287 -0.150 0.000 0.931 108 K CB -0.271 32.145 32.500 -0.141 0.000 0.714 108 K HN 0.278 nan 8.250 nan 0.000 0.440 109 L N 0.236 121.329 121.223 -0.217 0.000 2.201 109 L HA -0.093 4.244 4.340 -0.006 0.000 0.212 109 L C 2.305 179.067 176.870 -0.179 0.000 1.105 109 L CA 0.965 55.635 54.840 -0.283 0.000 0.775 109 L CB -0.141 41.638 42.059 -0.467 0.000 0.913 109 L HN 0.217 nan 8.230 nan 0.000 0.440 110 M N -1.426 118.085 119.600 -0.149 0.000 2.461 110 M HA 0.225 4.701 4.480 -0.006 0.000 0.255 110 M C 1.198 177.376 176.300 -0.205 0.000 1.137 110 M CA 0.674 55.882 55.300 -0.153 0.000 1.086 110 M CB 0.581 33.114 32.600 -0.112 0.000 1.356 110 M HN 0.333 nan 8.290 nan 0.000 0.487 111 G N 1.837 110.545 108.800 -0.153 0.000 2.182 111 G HA2 -0.026 3.930 3.960 -0.006 0.000 0.248 111 G HA3 -0.026 3.930 3.960 -0.006 0.000 0.248 111 G C 0.304 175.132 174.900 -0.120 0.000 1.042 111 G CA 0.188 45.209 45.100 -0.132 0.000 0.775 111 G HN 0.855 nan 8.290 nan 0.000 0.501 112 G N -1.792 106.939 108.800 -0.115 0.000 2.315 112 G HA2 0.506 4.463 3.960 -0.006 0.000 0.296 112 G HA3 0.506 4.463 3.960 -0.006 0.000 0.296 112 G C -1.345 173.503 174.900 -0.086 0.000 1.289 112 G CA -0.081 44.963 45.100 -0.092 0.000 0.996 112 G HN 1.812 nan 8.290 nan 0.000 0.487 113 L N -0.148 121.039 121.223 -0.060 0.000 2.588 113 L HA 0.681 5.017 4.340 -0.006 0.000 0.263 113 L C -0.263 176.597 176.870 -0.017 0.000 0.935 113 L CA -0.392 54.424 54.840 -0.039 0.000 0.891 113 L CB 1.967 44.000 42.059 -0.044 0.000 1.318 113 L HN 0.655 nan 8.230 nan 0.000 0.409 114 D N 3.882 124.283 120.400 0.001 0.000 2.379 114 D HA 0.190 4.826 4.640 -0.006 0.000 0.218 114 D C 0.024 176.338 176.300 0.024 0.000 1.006 114 D CA 0.651 54.660 54.000 0.014 0.000 0.893 114 D CB 0.928 41.743 40.800 0.026 0.000 1.019 114 D HN 0.454 nan 8.370 nan 0.000 0.503 115 M N 1.280 120.897 119.600 0.028 0.000 2.322 115 M HA 0.288 4.765 4.480 -0.006 0.000 0.286 115 M C -2.267 174.049 176.300 0.027 0.000 1.111 115 M CA -0.754 54.564 55.300 0.030 0.000 0.941 115 M CB 2.663 35.283 32.600 0.035 0.000 1.671 115 M HN -0.174 nan 8.290 nan 0.000 0.470 116 L N 6.948 128.183 121.223 0.020 0.000 2.318 116 L HA 0.607 4.943 4.340 -0.006 0.000 0.277 116 L C -1.672 175.184 176.870 -0.024 0.000 1.008 116 L CA -0.066 54.783 54.840 0.015 0.000 0.846 116 L CB 1.054 43.129 42.059 0.027 0.000 1.220 116 L HN 0.691 nan 8.230 nan 0.000 0.423 117 I N 6.381 126.938 120.570 -0.022 0.000 2.306 117 I HA 0.265 4.431 4.170 -0.006 0.000 0.288 117 I C -0.569 175.480 176.117 -0.112 0.000 1.036 117 I CA -0.311 60.951 61.300 -0.063 0.000 1.221 117 I CB 0.856 38.837 38.000 -0.031 0.000 1.385 117 I HN 0.442 nan 8.210 nan 0.000 0.472 118 L N 6.604 127.680 121.223 -0.244 0.000 2.262 118 L HA 0.334 4.671 4.340 -0.006 0.000 0.288 118 L C 0.475 177.081 176.870 -0.441 0.000 1.035 118 L CA 0.029 54.551 54.840 -0.531 0.000 0.820 118 L CB 0.870 42.385 42.059 -0.907 0.000 1.204 118 L HN 0.634 nan 8.230 nan 0.000 0.424 119 N N 0.584 119.139 118.700 -0.240 0.000 2.200 119 N HA -0.040 4.697 4.740 -0.006 0.000 0.233 119 N C 0.372 175.940 175.510 0.097 0.000 1.236 119 N CA -0.307 52.736 53.050 -0.012 0.000 0.845 119 N CB 0.368 38.858 38.487 0.004 0.000 1.257 119 N HN 0.696 nan 8.380 nan 0.000 0.472 120 H N 0.689 119.827 119.070 0.114 0.000 2.852 120 H HA 0.390 4.943 4.556 -0.006 0.000 0.362 120 H C 0.363 175.843 175.328 0.254 0.000 1.122 120 H CA 0.207 56.350 56.048 0.159 0.000 1.419 120 H CB 0.417 30.243 29.762 0.107 0.000 1.401 120 H HN 0.255 nan 8.280 nan 0.000 0.609 121 I N -1.677 119.043 120.570 0.250 0.000 2.994 121 I HA 0.444 4.611 4.170 -0.006 0.000 0.306 121 I C -0.315 175.935 176.117 0.223 0.000 1.195 121 I CA -1.311 60.110 61.300 0.202 0.000 1.001 121 I CB 2.369 40.510 38.000 0.234 0.000 1.244 121 I HN 0.688 nan 8.210 nan 0.000 0.437 122 T N 1.435 116.111 114.554 0.202 0.000 2.882 122 T HA 0.270 4.617 4.350 -0.006 0.000 0.287 122 T C 0.170 174.976 174.700 0.178 0.000 1.014 122 T CA -0.331 61.877 62.100 0.180 0.000 1.049 122 T CB 0.158 69.125 68.868 0.166 0.000 1.001 122 T HN 0.716 nan 8.240 nan 0.000 0.525 123 N N 2.568 121.352 118.700 0.141 0.000 2.294 123 N HA 0.077 4.813 4.740 -0.006 0.000 0.263 123 N C -0.670 174.927 175.510 0.144 0.000 1.281 123 N CA 0.483 53.598 53.050 0.109 0.000 0.846 123 N CB 0.374 38.907 38.487 0.075 0.000 1.061 123 N HN 0.519 nan 8.380 nan 0.000 0.478 124 T N 0.603 115.214 114.554 0.095 0.000 2.923 124 T HA 0.381 4.727 4.350 -0.006 0.000 0.311 124 T C -0.810 173.883 174.700 -0.012 0.000 1.183 124 T CA -0.785 61.368 62.100 0.088 0.000 1.020 124 T CB 1.757 70.729 68.868 0.173 0.000 1.165 124 T HN 0.272 nan 8.240 nan 0.000 0.482 125 S N 1.067 116.737 115.700 -0.051 0.000 2.638 125 S HA 0.659 5.125 4.470 -0.006 0.000 0.302 125 S C -0.448 174.128 174.600 -0.041 0.000 1.096 125 S CA -0.965 57.202 58.200 -0.055 0.000 0.953 125 S CB 0.989 64.151 63.200 -0.063 0.000 1.107 125 S HN 0.552 nan 8.310 nan 0.000 0.503 126 L N 2.488 123.688 121.223 -0.039 0.000 2.418 126 L HA 0.389 4.726 4.340 -0.006 0.000 0.274 126 L C -0.271 176.596 176.870 -0.005 0.000 1.135 126 L CA 0.101 54.930 54.840 -0.017 0.000 0.870 126 L CB -0.125 41.919 42.059 -0.026 0.000 1.154 126 L HN 0.621 nan 8.230 nan 0.000 0.462 127 N N 2.373 121.088 118.700 0.025 0.000 2.446 127 N HA 0.413 5.149 4.740 -0.006 0.000 0.272 127 N C -1.182 174.374 175.510 0.076 0.000 1.127 127 N CA -0.653 52.414 53.050 0.029 0.000 0.896 127 N CB 1.775 40.264 38.487 0.003 0.000 1.658 127 N HN 0.316 nan 8.380 nan 0.000 0.483 128 L N 1.666 122.926 121.223 0.061 0.000 2.456 128 L HA 0.268 4.604 4.340 -0.006 0.000 0.272 128 L C -0.074 176.888 176.870 0.154 0.000 1.189 128 L CA 0.036 54.934 54.840 0.097 0.000 0.846 128 L CB 0.159 42.246 42.059 0.046 0.000 1.111 128 L HN 0.509 nan 8.230 nan 0.000 0.475 129 F N 3.199 123.193 119.950 0.074 0.000 2.445 129 F HA 0.144 4.668 4.527 -0.006 0.000 0.359 129 F C 0.860 176.744 175.800 0.141 0.000 1.101 129 F CA 0.341 58.398 58.000 0.096 0.000 1.177 129 F CB 0.217 39.262 39.000 0.074 0.000 1.110 129 F HN 0.471 nan 8.300 nan 0.000 0.522 130 H N 3.117 121.773 119.070 -0.689 0.000 2.772 130 H HA 0.142 4.694 4.556 -0.006 0.000 0.222 130 H C -0.172 174.680 175.328 -0.794 0.000 1.135 130 H CA 0.505 56.238 56.048 -0.524 0.000 1.513 130 H CB 0.740 30.342 29.762 -0.267 0.000 1.377 130 H HN 0.612 nan 8.280 nan 0.000 0.524 131 D N -0.153 119.782 120.400 -0.774 0.000 2.837 131 D HA 0.076 4.713 4.640 -0.006 0.000 0.340 131 D C -0.849 175.218 176.300 -0.389 0.000 1.451 131 D CA -0.249 53.383 54.000 -0.615 0.000 0.798 131 D CB 0.171 40.687 40.800 -0.474 0.000 1.169 131 D HN 0.044 nan 8.370 nan 0.000 0.449 132 D N 0.669 120.799 120.400 -0.450 0.000 2.896 132 D HA 0.198 4.835 4.640 -0.006 0.000 0.240 132 D C 1.099 177.534 176.300 0.225 0.000 1.193 132 D CA -0.302 53.688 54.000 -0.017 0.000 0.983 132 D CB 0.028 40.882 40.800 0.089 0.000 1.074 132 D HN 0.174 nan 8.370 nan 0.000 0.496 133 I N 0.944 121.562 120.570 0.079 0.000 2.264 133 I HA -0.274 3.892 4.170 -0.006 0.000 0.248 133 I C 2.163 178.304 176.117 0.040 0.000 1.111 133 I CA 1.034 62.365 61.300 0.053 0.000 1.382 133 I CB -0.132 37.800 38.000 -0.114 0.000 1.060 133 I HN 0.372 nan 8.210 nan 0.000 0.418 134 H N -1.038 118.108 119.070 0.127 0.000 2.389 134 H HA -0.160 4.393 4.556 -0.006 0.000 0.299 134 H C 2.159 177.577 175.328 0.149 0.000 1.081 134 H CA 1.631 57.745 56.048 0.111 0.000 1.345 134 H CB -0.543 29.272 29.762 0.088 0.000 1.393 134 H HN 0.516 nan 8.280 nan 0.000 0.520 135 H N 0.639 119.833 119.070 0.206 0.000 2.357 135 H HA -0.062 4.490 4.556 -0.006 0.000 0.301 135 H C 2.110 177.528 175.328 0.151 0.000 1.082 135 H CA 1.203 57.351 56.048 0.167 0.000 1.342 135 H CB 0.312 30.173 29.762 0.165 0.000 1.389 135 H HN 0.042 nan 8.280 nan 0.000 0.511 136 V N 1.424 121.359 119.914 0.036 0.000 2.287 136 V HA -0.260 3.856 4.120 -0.006 0.000 0.248 136 V C 2.818 178.880 176.094 -0.053 0.000 1.053 136 V CA 2.213 64.473 62.300 -0.067 0.000 1.027 136 V CB -0.659 31.160 31.823 -0.006 0.000 0.646 136 V HN 0.381 nan 8.190 nan 0.000 0.447 137 R N 0.357 120.874 120.500 0.029 0.000 2.075 137 R HA -0.201 4.135 4.340 -0.006 0.000 0.232 137 R C 2.451 178.778 176.300 0.045 0.000 1.126 137 R CA 2.020 58.148 56.100 0.048 0.000 0.963 137 R CB -0.244 30.116 30.300 0.100 0.000 0.858 137 R HN 0.555 nan 8.270 nan 0.000 0.435 138 K N -0.169 120.266 120.400 0.058 0.000 2.097 138 K HA -0.064 4.252 4.320 -0.006 0.000 0.206 138 K C 1.887 178.503 176.600 0.026 0.000 1.049 138 K CA 1.825 58.149 56.287 0.061 0.000 0.933 138 K CB -0.003 32.559 32.500 0.103 0.000 0.717 138 K HN 0.044 nan 8.250 nan 0.000 0.442 139 S N 0.813 116.474 115.700 -0.065 0.000 2.356 139 S HA -0.158 4.309 4.470 -0.006 0.000 0.223 139 S C 1.768 176.353 174.600 -0.025 0.000 1.032 139 S CA 1.552 59.704 58.200 -0.080 0.000 1.005 139 S CB -0.254 62.817 63.200 -0.215 0.000 0.867 139 S HN 0.300 nan 8.310 nan 0.000 0.449 140 M N 1.752 121.343 119.600 -0.016 0.000 2.159 140 M HA -0.055 4.422 4.480 -0.006 0.000 0.263 140 M C 1.796 178.160 176.300 0.105 0.000 1.063 140 M CA 1.375 56.704 55.300 0.048 0.000 1.110 140 M CB -0.477 32.142 32.600 0.030 0.000 1.374 140 M HN 0.162 nan 8.290 nan 0.000 0.411 141 E N -1.038 119.206 120.200 0.073 0.000 2.028 141 E HA -0.125 4.221 4.350 -0.006 0.000 0.191 141 E C 2.100 178.754 176.600 0.090 0.000 0.988 141 E CA 1.671 58.116 56.400 0.076 0.000 0.799 141 E CB -0.519 29.224 29.700 0.071 0.000 0.755 141 E HN 0.376 nan 8.360 nan 0.000 0.447 142 V N 2.268 122.246 119.914 0.107 0.000 2.346 142 V HA -0.161 3.955 4.120 -0.006 0.000 0.244 142 V C 1.737 177.910 176.094 0.132 0.000 1.037 142 V CA 1.572 63.984 62.300 0.186 0.000 1.029 142 V CB -0.466 31.470 31.823 0.190 0.000 0.663 142 V HN 0.147 nan 8.190 nan 0.000 0.454 143 N N -0.890 117.799 118.700 -0.019 0.000 2.354 143 N HA -0.013 4.723 4.740 -0.006 0.000 0.179 143 N C 1.301 176.504 175.510 -0.512 0.000 1.021 143 N CA 1.065 53.959 53.050 -0.260 0.000 0.887 143 N CB -0.001 38.380 38.487 -0.177 0.000 0.974 143 N HN 0.572 nan 8.380 nan 0.000 0.437 144 F N -0.198 119.543 119.950 -0.348 0.000 2.522 144 F HA 0.293 4.817 4.527 -0.006 0.000 0.275 144 F C 1.733 177.461 175.800 -0.120 0.000 0.890 144 F CA -0.231 57.594 58.000 -0.293 0.000 1.157 144 F CB -0.657 38.231 39.000 -0.187 0.000 1.117 144 F HN -0.157 nan 8.300 nan 0.000 0.787 145 L N 0.961 121.988 121.223 -0.328 0.000 2.093 145 L HA -0.075 4.262 4.340 -0.006 0.000 0.208 145 L C 2.618 179.365 176.870 -0.204 0.000 1.085 145 L CA 2.207 56.781 54.840 -0.445 0.000 0.755 145 L CB -0.866 41.102 42.059 -0.151 0.000 0.904 145 L HN 0.439 nan 8.230 nan 0.000 0.435 146 S N -1.721 113.994 115.700 0.026 0.000 2.419 146 S HA -0.243 4.223 4.470 -0.006 0.000 0.233 146 S C 1.999 176.756 174.600 0.261 0.000 1.016 146 S CA 1.092 59.401 58.200 0.182 0.000 0.974 146 S CB -0.887 62.523 63.200 0.351 0.000 0.786 146 S HN 0.488 nan 8.310 nan 0.000 0.492 147 Y N 1.826 122.111 120.300 -0.025 0.000 2.242 147 Y HA 0.076 4.622 4.550 -0.006 0.000 0.291 147 Y C 2.734 178.682 175.900 0.079 0.000 1.137 147 Y CA -0.018 58.118 58.100 0.060 0.000 1.181 147 Y CB -0.958 37.559 38.460 0.094 0.000 0.989 147 Y HN 0.163 nan 8.280 nan 0.000 0.527 148 V N -1.286 118.580 119.914 -0.081 0.000 2.323 148 V HA -0.227 3.890 4.120 -0.006 0.000 0.244 148 V C 2.334 178.374 176.094 -0.091 0.000 1.041 148 V CA 1.454 63.580 62.300 -0.289 0.000 1.025 148 V CB -1.048 30.288 31.823 -0.813 0.000 0.656 148 V HN 0.171 nan 8.190 nan 0.000 0.451 149 V N 0.158 120.027 119.914 -0.075 0.000 2.332 149 V HA -0.286 3.831 4.120 -0.006 0.000 0.248 149 V C 2.325 178.445 176.094 0.043 0.000 1.055 149 V CA 2.124 64.418 62.300 -0.010 0.000 1.038 149 V CB -0.673 31.151 31.823 0.001 0.000 0.651 149 V HN 0.444 nan 8.190 nan 0.000 0.450 150 L N -0.575 120.699 121.223 0.084 0.000 2.056 150 L HA -0.134 4.202 4.340 -0.006 0.000 0.207 150 L C 2.638 179.572 176.870 0.106 0.000 1.078 150 L CA 1.851 56.751 54.840 0.100 0.000 0.749 150 L CB -1.093 41.038 42.059 0.120 0.000 0.901 150 L HN 0.300 nan 8.230 nan 0.000 0.433 151 T N -0.400 114.249 114.554 0.158 0.000 2.652 151 T HA -0.187 4.160 4.350 -0.006 0.000 0.267 151 T C 2.028 176.814 174.700 0.144 0.000 1.039 151 T CA 1.606 63.829 62.100 0.206 0.000 1.153 151 T CB -0.315 68.772 68.868 0.364 0.000 0.863 151 T HN 0.048 nan 8.240 nan 0.000 0.428 152 V N 1.648 121.626 119.914 0.107 0.000 2.332 152 V HA -0.211 3.905 4.120 -0.006 0.000 0.248 152 V C 2.823 178.945 176.094 0.048 0.000 1.055 152 V CA 1.822 64.168 62.300 0.077 0.000 1.038 152 V CB -1.120 30.731 31.823 0.046 0.000 0.651 152 V HN 0.561 nan 8.190 nan 0.000 0.450 153 A N -0.575 122.266 122.820 0.034 0.000 2.014 153 A HA 0.105 4.421 4.320 -0.006 0.000 0.218 153 A C 2.246 179.828 177.584 -0.005 0.000 1.163 153 A CA 1.612 53.652 52.037 0.004 0.000 0.652 153 A CB -0.423 18.571 19.000 -0.010 0.000 0.808 153 A HN 0.569 nan 8.150 nan 0.000 0.449 154 A N -1.210 121.622 122.820 0.020 0.000 2.132 154 A HA 0.318 4.634 4.320 -0.006 0.000 0.213 154 A C 1.882 179.477 177.584 0.019 0.000 1.154 154 A CA 0.721 52.763 52.037 0.010 0.000 0.753 154 A CB -0.353 18.666 19.000 0.032 0.000 0.826 154 A HN 0.386 nan 8.150 nan 0.000 0.469 155 L N 0.460 121.706 121.223 0.039 0.000 1.989 155 L HA -0.066 4.270 4.340 -0.006 0.000 0.211 155 L C -0.687 176.175 176.870 -0.012 0.000 1.071 155 L CA 2.265 57.124 54.840 0.032 0.000 0.749 155 L CB -0.917 41.176 42.059 0.057 0.000 0.890 155 L HN 0.162 nan 8.230 nan 0.000 0.431 156 P HA -0.245 nan 4.420 nan 0.000 0.217 156 P C 1.946 179.224 177.300 -0.037 0.000 1.158 156 P CA 1.950 65.030 63.100 -0.033 0.000 0.887 156 P CB -0.105 31.576 31.700 -0.032 0.000 0.792 157 M N -1.981 117.598 119.600 -0.035 0.000 2.132 157 M HA -0.093 4.384 4.480 -0.006 0.000 0.263 157 M C 2.137 178.419 176.300 -0.030 0.000 1.065 157 M CA 1.574 56.850 55.300 -0.039 0.000 1.122 157 M CB -0.742 31.829 32.600 -0.049 0.000 1.365 157 M HN -0.086 nan 8.290 nan 0.000 0.411 158 L N -0.326 120.887 121.223 -0.018 0.000 2.217 158 L HA -0.175 4.162 4.340 -0.006 0.000 0.211 158 L C 2.298 179.154 176.870 -0.023 0.000 1.107 158 L CA 1.052 55.887 54.840 -0.007 0.000 0.783 158 L CB -0.474 41.598 42.059 0.022 0.000 0.919 158 L HN 0.252 nan 8.230 nan 0.000 0.442 159 K N -0.049 120.325 120.400 -0.043 0.000 2.025 159 K HA -0.192 4.125 4.320 -0.006 0.000 0.207 159 K C 2.138 178.710 176.600 -0.047 0.000 1.049 159 K CA 1.312 57.562 56.287 -0.062 0.000 0.933 159 K CB -0.137 32.314 32.500 -0.082 0.000 0.714 159 K HN 0.276 nan 8.250 nan 0.000 0.438 160 Q N 0.136 119.912 119.800 -0.041 0.000 2.133 160 Q HA -0.194 4.142 4.340 -0.006 0.000 0.208 160 Q C 1.954 177.936 176.000 -0.030 0.000 0.991 160 Q CA 2.163 57.944 55.803 -0.036 0.000 0.867 160 Q CB -0.136 28.579 28.738 -0.037 0.000 0.911 160 Q HN 0.352 nan 8.270 nan 0.000 0.417 161 S N -1.147 114.538 115.700 -0.026 0.000 2.540 161 S HA 0.100 4.567 4.470 -0.006 0.000 0.218 161 S C 0.116 174.709 174.600 -0.011 0.000 0.977 161 S CA -0.097 58.092 58.200 -0.018 0.000 0.918 161 S CB 0.316 63.507 63.200 -0.015 0.000 0.806 161 S HN 0.309 nan 8.310 nan 0.000 0.496 162 N N 1.797 120.487 118.700 -0.015 0.000 2.725 162 N HA -0.098 4.639 4.740 -0.006 0.000 0.251 162 N C 0.282 175.797 175.510 0.007 0.000 1.031 162 N CA 0.909 53.954 53.050 -0.009 0.000 0.720 162 N CB -1.579 36.904 38.487 -0.007 0.000 0.930 162 N HN 0.719 nan 8.380 nan 0.000 0.543 163 G N -1.480 107.326 108.800 0.010 0.000 2.494 163 G HA2 0.650 4.606 3.960 -0.006 0.000 0.270 163 G HA3 0.650 4.606 3.960 -0.006 0.000 0.270 163 G C -0.338 174.587 174.900 0.042 0.000 1.423 163 G CA -0.125 44.989 45.100 0.024 0.000 1.055 163 G HN 0.221 nan 8.290 nan 0.000 0.536 164 S N -1.205 114.522 115.700 0.045 0.000 2.540 164 S HA 0.513 4.979 4.470 -0.006 0.000 0.275 164 S C -0.834 173.795 174.600 0.047 0.000 1.123 164 S CA -0.304 57.926 58.200 0.050 0.000 0.907 164 S CB 1.612 64.832 63.200 0.034 0.000 1.081 164 S HN 0.440 nan 8.310 nan 0.000 0.476 165 I N 2.397 123.000 120.570 0.055 0.000 2.378 165 I HA 0.476 4.643 4.170 -0.006 0.000 0.291 165 I C -0.944 175.144 176.117 -0.048 0.000 0.992 165 I CA -0.760 60.554 61.300 0.024 0.000 1.154 165 I CB 1.654 39.714 38.000 0.099 0.000 1.315 165 I HN 0.240 nan 8.210 nan 0.000 0.448 166 V N 7.346 127.205 119.914 -0.093 0.000 2.378 166 V HA 0.348 4.464 4.120 -0.006 0.000 0.288 166 V C -0.174 175.812 176.094 -0.180 0.000 1.016 166 V CA -0.668 61.563 62.300 -0.115 0.000 0.840 166 V CB 1.842 33.616 31.823 -0.081 0.000 0.994 166 V HN 0.382 nan 8.190 nan 0.000 0.431 167 V N 5.914 125.708 119.914 -0.199 0.000 2.347 167 V HA 0.371 4.487 4.120 -0.006 0.000 0.280 167 V C 0.030 176.084 176.094 -0.067 0.000 1.021 167 V CA -0.643 61.535 62.300 -0.204 0.000 0.847 167 V CB 1.796 33.396 31.823 -0.372 0.000 0.990 167 V HN 0.610 nan 8.190 nan 0.000 0.444 168 V N 4.635 124.553 119.914 0.006 0.000 2.432 168 V HA 0.518 4.634 4.120 -0.006 0.000 0.271 168 V C 0.482 176.614 176.094 0.063 0.000 1.046 168 V CA 0.457 62.778 62.300 0.034 0.000 0.945 168 V CB 1.090 32.936 31.823 0.038 0.000 0.992 168 V HN 0.954 nan 8.190 nan 0.000 0.471 169 S N 3.804 119.530 115.700 0.043 0.000 2.971 169 S HA 0.851 5.318 4.470 -0.006 0.000 0.320 169 S C -0.476 174.173 174.600 0.081 0.000 1.111 169 S CA -0.406 57.810 58.200 0.026 0.000 0.870 169 S CB 2.244 65.438 63.200 -0.009 0.000 1.331 169 S HN 0.706 nan 8.310 nan 0.000 0.635 170 S N 0.099 115.850 115.700 0.084 0.000 2.607 170 S HA 0.479 4.945 4.470 -0.006 0.000 0.273 170 S C 0.842 175.545 174.600 0.171 0.000 1.148 170 S CA -0.789 57.516 58.200 0.175 0.000 0.833 170 S CB 1.224 64.604 63.200 0.300 0.000 1.130 170 S HN 0.627 nan 8.310 nan 0.000 0.470 171 L N 1.072 122.435 121.223 0.233 0.000 2.042 171 L HA -0.130 4.206 4.340 -0.006 0.000 0.210 171 L C 2.479 179.533 176.870 0.307 0.000 1.076 171 L CA 1.714 56.710 54.840 0.260 0.000 0.749 171 L CB -0.642 41.629 42.059 0.354 0.000 0.893 171 L HN 0.904 nan 8.230 nan 0.000 0.432 172 A N -0.029 123.075 122.820 0.474 0.000 2.248 172 A HA -0.001 4.315 4.320 -0.006 0.000 0.210 172 A C 1.918 179.696 177.584 0.323 0.000 1.174 172 A CA 1.232 53.566 52.037 0.494 0.000 0.750 172 A CB -0.763 18.644 19.000 0.679 0.000 0.780 172 A HN 0.470 nan 8.150 nan 0.000 0.478 173 G N -1.880 107.001 108.800 0.136 0.000 3.393 173 G HA2 0.253 4.209 3.960 -0.006 0.000 0.255 173 G HA3 0.253 4.209 3.960 -0.006 0.000 0.255 173 G C 1.076 175.634 174.900 -0.571 0.000 1.097 173 G CA -0.021 45.025 45.100 -0.089 0.000 0.780 173 G HN 0.248 nan 8.290 nan 0.000 0.540 174 K N -0.260 119.942 120.400 -0.331 0.000 2.511 174 K HA 0.252 4.568 4.320 -0.006 0.000 0.209 174 K C 0.292 176.813 176.600 -0.133 0.000 1.301 174 K CA 0.384 56.438 56.287 -0.388 0.000 0.967 174 K CB 1.509 33.909 32.500 -0.165 0.000 1.109 174 K HN 0.355 nan 8.250 nan 0.000 0.561 175 V N -2.485 117.448 119.914 0.032 0.000 3.147 175 V HA 0.817 4.934 4.120 -0.006 0.000 0.306 175 V C -1.155 174.870 176.094 -0.116 0.000 1.209 175 V CA -1.421 60.863 62.300 -0.027 0.000 1.023 175 V CB 1.730 33.414 31.823 -0.232 0.000 1.059 175 V HN 0.002 nan 8.190 nan 0.000 0.435 176 A N 2.113 124.821 122.820 -0.187 0.000 2.366 176 A HA 0.811 5.128 4.320 -0.006 0.000 0.272 176 A C -1.196 176.204 177.584 -0.308 0.000 1.135 176 A CA -0.114 51.815 52.037 -0.181 0.000 0.804 176 A CB -0.037 18.892 19.000 -0.118 0.000 1.064 176 A HN 1.029 nan 8.150 nan 0.000 0.499 177 Y N 2.644 122.991 120.300 0.079 0.000 2.373 177 Y HA 0.443 4.989 4.550 -0.006 0.000 0.336 177 Y C -1.964 173.970 175.900 0.057 0.000 0.979 177 Y CA -2.536 55.606 58.100 0.071 0.000 1.080 177 Y CB 1.589 40.103 38.460 0.090 0.000 1.190 177 Y HN 0.572 nan 8.280 nan 0.000 0.446 178 P HA 0.124 nan 4.420 nan 0.000 0.270 178 P C 0.027 177.408 177.300 0.135 0.000 1.223 178 P CA 0.129 63.312 63.100 0.139 0.000 0.785 178 P CB 0.915 32.679 31.700 0.106 0.000 0.923 179 M N -1.695 117.976 119.600 0.119 0.000 2.949 179 M HA -0.208 4.268 4.480 -0.006 0.000 0.194 179 M C 0.567 176.939 176.300 0.119 0.000 0.618 179 M CA 1.410 56.773 55.300 0.105 0.000 0.742 179 M CB -2.235 30.402 32.600 0.062 0.000 2.662 179 M HN 0.263 nan 8.290 nan 0.000 0.291 180 V N -2.946 117.059 119.914 0.152 0.000 2.915 180 V HA 0.771 4.888 4.120 -0.006 0.000 0.364 180 V C 1.383 177.611 176.094 0.223 0.000 1.354 180 V CA 0.301 62.714 62.300 0.188 0.000 1.213 180 V CB 0.180 32.117 31.823 0.190 0.000 1.268 180 V HN 0.360 nan 8.190 nan 0.000 0.557 181 A N 1.440 124.353 122.820 0.155 0.000 1.877 181 A HA 0.097 4.413 4.320 -0.006 0.000 0.216 181 A C 2.413 179.994 177.584 -0.005 0.000 1.186 181 A CA 2.286 54.346 52.037 0.038 0.000 0.620 181 A CB -0.712 18.256 19.000 -0.053 0.000 0.822 181 A HN 1.182 nan 8.150 nan 0.000 0.443 182 A N -1.602 121.245 122.820 0.046 0.000 1.898 182 A HA -0.097 4.219 4.320 -0.006 0.000 0.216 182 A C 2.157 179.751 177.584 0.018 0.000 1.181 182 A CA 1.653 53.668 52.037 -0.037 0.000 0.620 182 A CB -0.853 18.073 19.000 -0.123 0.000 0.819 182 A HN 0.759 nan 8.150 nan 0.000 0.442 183 Y N 0.901 121.205 120.300 0.007 0.000 2.181 183 Y HA -0.206 4.340 4.550 -0.006 0.000 0.288 183 Y C 2.892 178.820 175.900 0.047 0.000 1.146 183 Y CA 2.035 60.156 58.100 0.034 0.000 1.164 183 Y CB -0.369 38.148 38.460 0.095 0.000 0.982 183 Y HN 0.345 nan 8.280 nan 0.000 0.515 184 S N 0.110 115.912 115.700 0.169 0.000 2.383 184 S HA -0.148 4.318 4.470 -0.006 0.000 0.227 184 S C 2.242 176.868 174.600 0.044 0.000 1.026 184 S CA 1.090 59.370 58.200 0.132 0.000 0.981 184 S CB -0.828 62.482 63.200 0.183 0.000 0.818 184 S HN 0.610 nan 8.310 nan 0.000 0.472 185 A N 1.546 124.320 122.820 -0.077 0.000 1.908 185 A HA -0.078 4.238 4.320 -0.006 0.000 0.218 185 A C 2.528 180.038 177.584 -0.122 0.000 1.181 185 A CA 2.355 54.306 52.037 -0.143 0.000 0.627 185 A CB -1.339 17.552 19.000 -0.183 0.000 0.818 185 A HN 0.884 nan 8.150 nan 0.000 0.445 186 S N -0.667 114.950 115.700 -0.139 0.000 2.387 186 S HA -0.107 4.359 4.470 -0.006 0.000 0.226 186 S C 1.853 176.352 174.600 -0.168 0.000 1.026 186 S CA 1.242 59.343 58.200 -0.166 0.000 0.972 186 S CB -0.188 62.925 63.200 -0.145 0.000 0.814 186 S HN 0.439 nan 8.310 nan 0.000 0.477 187 K N 0.705 120.990 120.400 -0.191 0.000 2.103 187 K HA 0.171 4.488 4.320 -0.006 0.000 0.204 187 K C 1.718 178.293 176.600 -0.041 0.000 1.052 187 K CA 0.796 56.983 56.287 -0.166 0.000 0.945 187 K CB -0.804 31.529 32.500 -0.278 0.000 0.722 187 K HN 0.488 nan 8.250 nan 0.000 0.443 188 F N 1.682 121.543 119.950 -0.147 0.000 2.095 188 F HA -0.251 4.272 4.527 -0.007 0.000 0.298 188 F C 2.503 178.222 175.800 -0.134 0.000 1.104 188 F CA 1.385 59.316 58.000 -0.114 0.000 1.232 188 F CB -0.400 38.527 39.000 -0.122 0.000 0.987 188 F HN 0.035 nan 8.300 nan 0.000 0.475 189 A N 0.238 123.024 122.820 -0.056 0.000 1.917 189 A HA -0.199 4.117 4.320 -0.006 0.000 0.219 189 A C 2.204 179.708 177.584 -0.134 0.000 1.182 189 A CA 1.649 53.478 52.037 -0.347 0.000 0.633 189 A CB -1.150 17.283 19.000 -0.945 0.000 0.819 189 A HN 0.416 nan 8.150 nan 0.000 0.448 190 L N -0.624 120.655 121.223 0.095 0.000 2.012 190 L HA -0.234 4.102 4.340 -0.006 0.000 0.210 190 L C 2.544 179.644 176.870 0.383 0.000 1.073 190 L CA 1.800 56.905 54.840 0.441 0.000 0.748 190 L CB -0.661 41.545 42.059 0.244 0.000 0.891 190 L HN 0.434 nan 8.230 nan 0.000 0.431 191 D N 0.149 120.633 120.400 0.139 0.000 2.092 191 D HA -0.169 4.468 4.640 -0.006 0.000 0.193 191 D C 2.068 178.427 176.300 0.099 0.000 0.994 191 D CA 1.736 55.781 54.000 0.075 0.000 0.828 191 D CB -0.235 40.513 40.800 -0.087 0.000 0.963 191 D HN 0.244 nan 8.370 nan 0.000 0.450 192 G N -0.856 107.989 108.800 0.074 0.000 2.422 192 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.218 192 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.218 192 G C 1.663 176.608 174.900 0.076 0.000 1.146 192 G CA 0.657 45.789 45.100 0.053 0.000 0.769 192 G HN 0.363 nan 8.290 nan 0.000 0.547 193 F N 0.497 120.478 119.950 0.052 0.000 2.098 193 F HA 0.141 4.665 4.527 -0.006 0.000 0.294 193 F C 2.227 177.958 175.800 -0.116 0.000 1.107 193 F CA 1.180 59.181 58.000 0.002 0.000 1.234 193 F CB -0.084 39.005 39.000 0.147 0.000 1.002 193 F HN 0.105 nan 8.300 nan 0.000 0.472 194 F N -0.048 120.002 119.950 0.167 0.000 2.325 194 F HA -0.097 4.427 4.527 -0.006 0.000 0.299 194 F C 2.523 178.244 175.800 -0.133 0.000 1.090 194 F CA 1.176 59.175 58.000 -0.001 0.000 1.392 194 F CB -0.810 38.264 39.000 0.122 0.000 1.053 194 F HN -0.110 nan 8.300 nan 0.000 0.521 195 S N -0.809 114.919 115.700 0.048 0.000 2.387 195 S HA -0.123 4.344 4.470 -0.006 0.000 0.226 195 S C 2.224 176.755 174.600 -0.114 0.000 1.026 195 S CA 1.160 59.345 58.200 -0.025 0.000 0.972 195 S CB -0.295 62.903 63.200 -0.003 0.000 0.814 195 S HN 0.254 nan 8.310 nan 0.000 0.477 196 S N 2.573 118.166 115.700 -0.179 0.000 2.343 196 S HA -0.072 4.394 4.470 -0.006 0.000 0.219 196 S C 2.059 176.470 174.600 -0.315 0.000 1.033 196 S CA 1.543 59.606 58.200 -0.228 0.000 1.014 196 S CB -0.648 62.404 63.200 -0.246 0.000 0.915 196 S HN 0.727 nan 8.310 nan 0.000 0.435 197 I N 0.714 120.974 120.570 -0.517 0.000 2.335 197 I HA -0.176 3.991 4.170 -0.006 0.000 0.251 197 I C 2.395 178.130 176.117 -0.637 0.000 1.129 197 I CA 1.535 62.464 61.300 -0.620 0.000 1.402 197 I CB -0.387 37.106 38.000 -0.846 0.000 1.069 197 I HN 0.118 nan 8.210 nan 0.000 0.424 198 R N 2.027 122.270 120.500 -0.429 0.000 2.103 198 R HA -0.179 4.157 4.340 -0.006 0.000 0.242 198 R C 2.224 178.442 176.300 -0.137 0.000 1.142 198 R CA 2.044 57.987 56.100 -0.261 0.000 0.960 198 R CB -0.143 30.090 30.300 -0.111 0.000 0.858 198 R HN 0.508 nan 8.270 nan 0.000 0.439 199 K N 0.090 120.416 120.400 -0.124 0.000 2.155 199 K HA -0.115 4.202 4.320 -0.006 0.000 0.203 199 K C 1.925 178.502 176.600 -0.038 0.000 1.052 199 K CA 1.269 57.515 56.287 -0.068 0.000 0.948 199 K CB -0.044 32.416 32.500 -0.066 0.000 0.728 199 K HN 0.399 nan 8.250 nan 0.000 0.448 200 E N 0.265 120.425 120.200 -0.067 0.000 2.110 200 E HA -0.163 4.184 4.350 -0.006 0.000 0.193 200 E C 1.795 178.501 176.600 0.177 0.000 0.988 200 E CA 1.073 57.484 56.400 0.018 0.000 0.804 200 E CB -0.083 29.605 29.700 -0.020 0.000 0.745 200 E HN 0.292 nan 8.360 nan 0.000 0.458 201 Y N 1.041 121.317 120.300 -0.041 0.000 2.242 201 Y HA -0.092 4.455 4.550 -0.006 0.000 0.291 201 Y C 2.553 178.440 175.900 -0.022 0.000 1.137 201 Y CA 0.312 58.397 58.100 -0.025 0.000 1.181 201 Y CB -0.802 37.650 38.460 -0.012 0.000 0.989 201 Y HN -0.058 nan 8.280 nan 0.000 0.527 202 S N 0.253 116.032 115.700 0.131 0.000 2.426 202 S HA -0.225 4.241 4.470 -0.006 0.000 0.220 202 S C 2.419 177.041 174.600 0.038 0.000 1.040 202 S CA 2.249 60.481 58.200 0.054 0.000 1.094 202 S CB -1.122 62.085 63.200 0.011 0.000 1.072 202 S HN 0.406 nan 8.310 nan 0.000 0.415 203 V N 2.030 121.960 119.914 0.027 0.000 2.317 203 V HA -0.177 3.940 4.120 -0.006 0.000 0.251 203 V C 2.015 178.120 176.094 0.018 0.000 1.065 203 V CA 2.401 64.711 62.300 0.016 0.000 1.049 203 V CB -1.436 30.393 31.823 0.010 0.000 0.651 203 V HN 0.627 nan 8.190 nan 0.000 0.450 204 S N 1.771 117.490 115.700 0.032 0.000 2.603 204 S HA 0.033 4.500 4.470 -0.006 0.000 0.220 204 S C 1.137 175.731 174.600 -0.009 0.000 0.967 204 S CA 0.275 58.483 58.200 0.013 0.000 0.920 204 S CB -0.561 62.653 63.200 0.023 0.000 0.773 204 S HN 1.088 nan 8.310 nan 0.000 0.529 205 R N -0.129 120.371 120.500 -0.000 0.000 3.251 205 R HA -0.141 4.196 4.340 -0.006 0.000 0.249 205 R C -1.287 174.984 176.300 -0.048 0.000 0.949 205 R CA 0.508 56.600 56.100 -0.013 0.000 0.645 205 R CB -3.155 27.137 30.300 -0.014 0.000 1.065 205 R HN 0.368 nan 8.270 nan 0.000 0.452 206 V N 2.510 122.378 119.914 -0.078 0.000 2.364 206 V HA 0.141 4.258 4.120 -0.006 0.000 0.272 206 V C 0.962 176.994 176.094 -0.103 0.000 1.036 206 V CA -0.543 61.643 62.300 -0.191 0.000 0.880 206 V CB 1.552 33.055 31.823 -0.534 0.000 0.991 206 V HN 0.386 nan 8.190 nan 0.000 0.460 207 N N 4.082 122.736 118.700 -0.076 0.000 2.802 207 N HA 0.119 4.855 4.740 -0.006 0.000 0.288 207 N C -0.499 175.012 175.510 0.001 0.000 1.268 207 N CA 0.097 53.136 53.050 -0.018 0.000 1.035 207 N CB 0.977 39.454 38.487 -0.016 0.000 1.353 207 N HN 0.405 nan 8.380 nan 0.000 0.522 208 V N 1.093 121.022 119.914 0.025 0.000 2.347 208 V HA 0.198 4.314 4.120 -0.006 0.000 0.280 208 V C 0.637 176.842 176.094 0.185 0.000 1.021 208 V CA -0.918 61.441 62.300 0.098 0.000 0.847 208 V CB 1.217 33.105 31.823 0.108 0.000 0.990 208 V HN 0.286 nan 8.190 nan 0.000 0.444 209 S N 5.874 121.645 115.700 0.117 0.000 2.592 209 S HA 0.695 5.161 4.470 -0.006 0.000 0.271 209 S C -0.458 174.204 174.600 0.102 0.000 1.326 209 S CA -0.528 57.730 58.200 0.098 0.000 1.024 209 S CB 1.001 64.233 63.200 0.054 0.000 0.921 209 S HN 0.522 nan 8.310 nan 0.000 0.527 210 I N 1.708 122.321 120.570 0.070 0.000 2.468 210 I HA 0.254 4.421 4.170 -0.006 0.000 0.284 210 I C -0.602 175.517 176.117 0.004 0.000 1.038 210 I CA -0.436 60.895 61.300 0.052 0.000 1.083 210 I CB 2.098 40.146 38.000 0.081 0.000 1.223 210 I HN 0.611 nan 8.210 nan 0.000 0.443 211 T N 6.899 121.434 114.554 -0.031 0.000 2.758 211 T HA 0.452 4.798 4.350 -0.006 0.000 0.285 211 T C -0.483 174.167 174.700 -0.083 0.000 0.981 211 T CA -0.350 61.713 62.100 -0.061 0.000 0.965 211 T CB 1.443 70.268 68.868 -0.071 0.000 0.927 211 T HN 0.228 nan 8.240 nan 0.000 0.448 212 L N 4.285 125.464 121.223 -0.073 0.000 2.272 212 L HA 0.523 4.860 4.340 -0.006 0.000 0.289 212 L C -0.752 176.078 176.870 -0.067 0.000 1.032 212 L CA -0.412 54.391 54.840 -0.062 0.000 0.810 212 L CB 0.279 42.326 42.059 -0.021 0.000 1.205 212 L HN 0.737 nan 8.230 nan 0.000 0.422 213 C N 4.899 124.171 119.300 -0.046 0.000 2.285 213 C HA 0.577 5.034 4.460 -0.006 0.000 0.335 213 C C 0.102 175.121 174.990 0.049 0.000 1.267 213 C CA -1.059 57.945 59.018 -0.024 0.000 1.762 213 C CB 0.442 28.164 27.740 -0.030 0.000 2.365 213 C HN 0.545 nan 8.230 nan 0.000 0.527 214 V N 5.938 125.927 119.914 0.125 0.000 2.350 214 V HA 0.453 4.570 4.120 -0.006 0.000 0.276 214 V C -0.026 176.196 176.094 0.213 0.000 1.028 214 V CA -0.127 62.285 62.300 0.187 0.000 0.860 214 V CB 0.848 32.849 31.823 0.297 0.000 0.990 214 V HN 0.700 nan 8.190 nan 0.000 0.453 215 L N 4.118 125.451 121.223 0.185 0.000 2.346 215 L HA 0.785 5.121 4.340 -0.006 0.000 0.274 215 L C 0.887 177.866 176.870 0.182 0.000 1.007 215 L CA -0.429 54.535 54.840 0.206 0.000 0.818 215 L CB 1.943 44.116 42.059 0.189 0.000 1.284 215 L HN 0.711 nan 8.230 nan 0.000 0.424 216 G N 1.212 110.106 108.800 0.157 0.000 2.509 216 G HA2 0.408 4.365 3.960 -0.006 0.000 0.269 216 G HA3 0.408 4.365 3.960 -0.006 0.000 0.269 216 G C -0.716 174.236 174.900 0.087 0.000 1.416 216 G CA -0.707 44.455 45.100 0.103 0.000 1.052 216 G HN 0.382 nan 8.290 nan 0.000 0.542 217 L N 0.331 121.574 121.223 0.034 0.000 2.499 217 L HA 0.284 4.620 4.340 -0.006 0.000 0.273 217 L C -0.383 176.520 176.870 0.055 0.000 1.195 217 L CA 0.109 54.962 54.840 0.022 0.000 0.882 217 L CB 0.116 42.163 42.059 -0.019 0.000 1.133 217 L HN 0.131 nan 8.230 nan 0.000 0.483 218 I N 3.958 124.570 120.570 0.070 0.000 2.689 218 I HA 0.232 4.398 4.170 -0.006 0.000 0.299 218 I C -0.102 176.051 176.117 0.060 0.000 1.059 218 I CA -0.752 60.608 61.300 0.099 0.000 1.055 218 I CB 1.645 39.719 38.000 0.124 0.000 1.243 218 I HN 0.615 nan 8.210 nan 0.000 0.425 219 D N 2.300 122.737 120.400 0.061 0.000 2.977 219 D HA -0.014 4.623 4.640 -0.006 0.000 0.241 219 D C 0.437 176.756 176.300 0.032 0.000 1.206 219 D CA -0.275 53.748 54.000 0.038 0.000 0.902 219 D CB -0.676 40.146 40.800 0.038 0.000 1.131 219 D HN 0.545 nan 8.370 nan 0.000 0.447 220 T N -3.748 110.824 114.554 0.030 0.000 2.910 220 T HA 0.142 4.488 4.350 -0.006 0.000 0.293 220 T C 1.131 175.838 174.700 0.012 0.000 1.015 220 T CA -0.723 61.390 62.100 0.023 0.000 1.094 220 T CB 2.179 71.062 68.868 0.025 0.000 0.968 220 T HN 0.174 nan 8.240 nan 0.000 0.521 221 E N 1.417 121.622 120.200 0.009 0.000 2.114 221 E HA -0.216 4.130 4.350 -0.006 0.000 0.199 221 E C 1.963 178.563 176.600 -0.001 0.000 1.008 221 E CA 1.910 58.311 56.400 0.003 0.000 0.810 221 E CB -0.373 29.328 29.700 0.002 0.000 0.739 221 E HN 0.809 nan 8.360 nan 0.000 0.456 222 T N -0.567 113.988 114.554 0.001 0.000 2.777 222 T HA -0.098 4.248 4.350 -0.006 0.000 0.266 222 T C 1.642 176.335 174.700 -0.012 0.000 1.040 222 T CA 1.318 63.417 62.100 -0.002 0.000 1.141 222 T CB -0.238 68.635 68.868 0.007 0.000 0.868 222 T HN 0.366 nan 8.240 nan 0.000 0.444 223 A N 1.269 124.082 122.820 -0.011 0.000 1.897 223 A HA 0.018 4.334 4.320 -0.006 0.000 0.215 223 A C 2.271 179.839 177.584 -0.027 0.000 1.181 223 A CA 1.142 53.164 52.037 -0.026 0.000 0.620 223 A CB -0.454 18.537 19.000 -0.016 0.000 0.821 223 A HN 0.339 nan 8.150 nan 0.000 0.443 224 M N -0.261 119.330 119.600 -0.015 0.000 2.159 224 M HA -0.105 4.372 4.480 -0.006 0.000 0.263 224 M C 2.018 178.307 176.300 -0.019 0.000 1.063 224 M CA 1.943 57.233 55.300 -0.016 0.000 1.110 224 M CB -1.093 31.503 32.600 -0.008 0.000 1.374 224 M HN 0.564 nan 8.290 nan 0.000 0.411 225 K N 0.402 120.791 120.400 -0.018 0.000 2.062 225 K HA 0.003 4.319 4.320 -0.006 0.000 0.205 225 K C 1.968 178.552 176.600 -0.026 0.000 1.051 225 K CA 1.439 57.714 56.287 -0.020 0.000 0.941 225 K CB -0.103 32.388 32.500 -0.016 0.000 0.719 225 K HN 0.172 nan 8.250 nan 0.000 0.440 226 A N 1.081 123.881 122.820 -0.033 0.000 1.930 226 A HA 0.021 4.338 4.320 -0.006 0.000 0.217 226 A C 1.200 178.756 177.584 -0.047 0.000 1.175 226 A CA 1.130 53.142 52.037 -0.042 0.000 0.627 226 A CB -0.805 18.162 19.000 -0.055 0.000 0.815 226 A HN 0.252 nan 8.150 nan 0.000 0.443 234 Q N 2.749 122.522 119.800 -0.044 0.000 2.322 234 Q HA 0.838 5.174 4.340 -0.006 0.000 0.256 234 Q C -0.706 175.272 176.000 -0.036 0.000 0.960 234 Q CA 0.252 56.029 55.803 -0.044 0.000 0.934 234 Q CB 1.756 30.458 28.738 -0.060 0.000 1.200 234 Q HN 0.828 nan 8.270 nan 0.000 0.435 235 A N 3.592 126.399 122.820 -0.021 0.000 2.354 235 A HA 0.666 4.982 4.320 -0.006 0.000 0.281 235 A C -0.098 177.492 177.584 0.011 0.000 1.174 235 A CA 0.062 52.099 52.037 -0.001 0.000 0.828 235 A CB 0.134 19.137 19.000 0.006 0.000 1.099 235 A HN 0.902 nan 8.150 nan 0.000 0.516 236 A N 4.373 127.211 122.820 0.030 0.000 2.304 236 A HA 0.683 5.000 4.320 -0.006 0.000 0.271 236 A C -2.539 175.133 177.584 0.147 0.000 1.091 236 A CA -1.598 50.478 52.037 0.066 0.000 0.812 236 A CB -0.239 18.772 19.000 0.017 0.000 1.056 236 A HN 0.600 nan 8.150 nan 0.000 0.489 237 P HA 0.127 nan 4.420 nan 0.000 0.271 237 P C 0.256 177.645 177.300 0.149 0.000 1.220 237 P CA -0.215 62.974 63.100 0.148 0.000 0.768 237 P CB 0.732 32.514 31.700 0.137 0.000 0.848 238 K N 3.595 124.053 120.400 0.097 0.000 2.026 238 K HA -0.226 4.091 4.320 -0.006 0.000 0.208 238 K C 1.717 178.350 176.600 0.055 0.000 1.048 238 K CA 1.432 57.758 56.287 0.064 0.000 0.929 238 K CB -0.533 31.998 32.500 0.053 0.000 0.713 238 K HN 0.345 nan 8.250 nan 0.000 0.439 239 E N 1.312 121.572 120.200 0.101 0.000 2.070 239 E HA -0.265 4.082 4.350 -0.006 0.000 0.197 239 E C 2.153 178.855 176.600 0.171 0.000 1.004 239 E CA 1.541 58.057 56.400 0.194 0.000 0.805 239 E CB 0.024 29.831 29.700 0.178 0.000 0.744 239 E HN 0.504 nan 8.360 nan 0.000 0.451 240 E N -0.329 119.908 120.200 0.061 0.000 2.152 240 E HA -0.150 4.196 4.350 -0.006 0.000 0.192 240 E C 2.143 178.534 176.600 -0.347 0.000 0.983 240 E CA 0.750 57.125 56.400 -0.042 0.000 0.818 240 E CB -0.099 29.663 29.700 0.105 0.000 0.758 240 E HN 0.395 nan 8.360 nan 0.000 0.467 241 C N 0.420 119.440 119.300 -0.467 0.000 2.413 241 C HA -0.105 4.352 4.460 -0.006 0.000 0.277 241 C C 2.882 177.582 174.990 -0.483 0.000 1.228 241 C CA 1.452 59.955 59.018 -0.859 0.000 1.731 241 C CB -1.051 26.454 27.740 -0.392 0.000 2.042 241 C HN 0.559 nan 8.230 nan 0.000 0.468 242 A N 0.128 122.805 122.820 -0.238 0.000 1.892 242 A HA -0.178 4.138 4.320 -0.006 0.000 0.218 242 A C 2.102 179.513 177.584 -0.288 0.000 1.188 242 A CA 2.112 54.059 52.037 -0.150 0.000 0.631 242 A CB -0.958 18.078 19.000 0.060 0.000 0.822 242 A HN 0.645 nan 8.150 nan 0.000 0.447 243 L N -0.158 120.771 121.223 -0.490 0.000 2.046 243 L HA -0.131 4.205 4.340 -0.006 0.000 0.208 243 L C 2.169 178.761 176.870 -0.463 0.000 1.077 243 L CA 2.245 56.721 54.840 -0.606 0.000 0.747 243 L CB -0.744 40.910 42.059 -0.675 0.000 0.896 243 L HN 0.384 nan 8.230 nan 0.000 0.432 244 E N -0.270 119.680 120.200 -0.416 0.000 2.153 244 E HA -0.185 4.162 4.350 -0.006 0.000 0.194 244 E C 2.329 178.751 176.600 -0.298 0.000 0.988 244 E CA 1.451 57.644 56.400 -0.345 0.000 0.811 244 E CB -0.209 29.295 29.700 -0.327 0.000 0.746 244 E HN 0.591 nan 8.360 nan 0.000 0.466 245 I N 0.641 121.041 120.570 -0.282 0.000 2.202 245 I HA -0.243 3.924 4.170 -0.006 0.000 0.242 245 I C 2.389 178.387 176.117 -0.199 0.000 1.091 245 I CA 0.802 61.983 61.300 -0.199 0.000 1.368 245 I CB -0.255 37.655 38.000 -0.150 0.000 1.058 245 I HN 0.017 nan 8.210 nan 0.000 0.410 246 I N 0.730 121.162 120.570 -0.230 0.000 2.163 246 I HA -0.333 3.834 4.170 -0.006 0.000 0.243 246 I C 2.550 178.478 176.117 -0.316 0.000 1.085 246 I CA 1.556 62.727 61.300 -0.214 0.000 1.347 246 I CB -0.464 37.420 38.000 -0.192 0.000 1.044 246 I HN 0.162 nan 8.210 nan 0.000 0.408 247 K N 0.737 120.795 120.400 -0.571 0.000 2.009 247 K HA -0.170 4.146 4.320 -0.006 0.000 0.210 247 K C 2.231 178.655 176.600 -0.293 0.000 1.049 247 K CA 1.759 57.595 56.287 -0.752 0.000 0.929 247 K CB -0.739 31.317 32.500 -0.741 0.000 0.714 247 K HN 0.480 nan 8.250 nan 0.000 0.440 248 G N 0.774 109.443 108.800 -0.219 0.000 2.440 248 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.218 248 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.218 248 G C 1.595 176.443 174.900 -0.087 0.000 1.154 248 G CA 1.181 46.202 45.100 -0.132 0.000 0.767 248 G HN 0.444 nan 8.290 nan 0.000 0.552 249 G N 1.073 109.818 108.800 -0.091 0.000 2.421 249 G HA2 0.034 3.991 3.960 -0.006 0.000 0.216 249 G HA3 0.034 3.991 3.960 -0.006 0.000 0.216 249 G C 2.073 176.975 174.900 0.003 0.000 1.171 249 G CA 1.567 46.641 45.100 -0.044 0.000 0.775 249 G HN 0.671 nan 8.290 nan 0.000 0.543 250 A N 0.435 123.271 122.820 0.027 0.000 1.933 250 A HA 0.138 4.455 4.320 -0.006 0.000 0.218 250 A C 2.240 179.897 177.584 0.120 0.000 1.175 250 A CA 1.074 53.187 52.037 0.127 0.000 0.628 250 A CB -0.308 18.886 19.000 0.324 0.000 0.814 250 A HN 0.361 nan 8.150 nan 0.000 0.444 251 L N -1.775 119.501 121.223 0.089 0.000 2.591 251 L HA 0.123 4.459 4.340 -0.006 0.000 0.228 251 L C 0.619 177.510 176.870 0.035 0.000 1.133 251 L CA 0.006 54.889 54.840 0.072 0.000 0.880 251 L CB -0.176 41.922 42.059 0.065 0.000 1.033 251 L HN 0.383 nan 8.230 nan 0.000 0.450 252 R N -0.171 120.343 120.500 0.023 0.000 3.758 252 R HA -0.182 4.155 4.340 -0.006 0.000 0.299 252 R C -0.123 176.177 176.300 -0.001 0.000 1.182 252 R CA 0.385 56.494 56.100 0.015 0.000 0.809 252 R CB -1.922 28.394 30.300 0.026 0.000 1.249 252 R HN 0.540 nan 8.270 nan 0.000 0.497 253 Q N 0.646 120.434 119.800 -0.021 0.000 2.421 253 Q HA 0.015 4.351 4.340 -0.006 0.000 0.255 253 Q C 0.937 176.905 176.000 -0.052 0.000 1.013 253 Q CA 0.093 55.871 55.803 -0.041 0.000 0.895 253 Q CB 0.563 29.257 28.738 -0.072 0.000 1.271 253 Q HN 0.291 nan 8.270 nan 0.000 0.460 254 E N 0.988 121.157 120.200 -0.052 0.000 2.112 254 E HA -0.079 4.267 4.350 -0.006 0.000 0.190 254 E C -0.192 176.359 176.600 -0.082 0.000 0.979 254 E CA 0.925 57.298 56.400 -0.046 0.000 0.814 254 E CB 0.366 30.053 29.700 -0.022 0.000 0.762 254 E HN 0.520 nan 8.360 nan 0.000 0.460 255 E N 0.256 120.361 120.200 -0.159 0.000 2.356 255 E HA 0.460 4.806 4.350 -0.006 0.000 0.275 255 E C -1.336 174.961 176.600 -0.505 0.000 0.904 255 E CA -0.518 55.712 56.400 -0.285 0.000 0.757 255 E CB 3.157 32.699 29.700 -0.264 0.000 1.232 255 E HN -0.181 nan 8.360 nan 0.000 0.442 256 V N 2.226 121.835 119.914 -0.510 0.000 2.789 256 V HA 0.446 4.563 4.120 -0.006 0.000 0.311 256 V C -1.438 174.425 176.094 -0.385 0.000 1.073 256 V CA -0.732 61.304 62.300 -0.441 0.000 0.921 256 V CB 1.421 33.125 31.823 -0.198 0.000 1.009 256 V HN 0.583 nan 8.190 nan 0.000 0.426 257 Y N 3.399 123.742 120.300 0.071 0.000 2.425 257 Y HA 0.688 5.235 4.550 -0.006 0.000 0.344 257 Y C -0.953 175.049 175.900 0.171 0.000 0.969 257 Y CA -0.894 57.263 58.100 0.094 0.000 1.052 257 Y CB 2.244 40.742 38.460 0.063 0.000 1.215 257 Y HN 0.641 nan 8.280 nan 0.000 0.451 258 Y N 2.920 123.323 120.300 0.172 0.000 2.298 258 Y HA 0.316 4.862 4.550 -0.006 0.000 0.322 258 Y C -1.738 174.212 175.900 0.083 0.000 1.138 258 Y CA -0.732 57.425 58.100 0.095 0.000 1.127 258 Y CB 1.016 39.505 38.460 0.048 0.000 1.178 258 Y HN 0.720 nan 8.280 nan 0.000 0.428 259 D N 2.158 122.341 120.400 -0.363 0.000 2.661 259 D HA 0.158 4.795 4.640 -0.006 0.000 0.228 259 D C 0.507 176.575 176.300 -0.387 0.000 1.183 259 D CA 0.173 54.016 54.000 -0.261 0.000 0.844 259 D CB 2.517 43.271 40.800 -0.077 0.000 1.555 259 D HN 0.556 nan 8.370 nan 0.000 0.453 260 S N 0.847 116.393 115.700 -0.256 0.000 2.465 260 S HA -0.097 4.369 4.470 -0.006 0.000 0.241 260 S C 0.872 175.371 174.600 -0.168 0.000 1.000 260 S CA 0.498 58.578 58.200 -0.199 0.000 0.964 260 S CB -0.006 63.125 63.200 -0.116 0.000 0.763 260 S HN 0.248 nan 8.310 nan 0.000 0.512 261 S N -0.027 115.587 115.700 -0.143 0.000 2.530 261 S HA 0.497 4.963 4.470 -0.006 0.000 0.322 261 S C 0.493 175.059 174.600 -0.057 0.000 1.085 261 S CA -0.895 57.228 58.200 -0.129 0.000 1.096 261 S CB 0.977 64.106 63.200 -0.119 0.000 0.988 261 S HN 0.422 nan 8.310 nan 0.000 0.466 262 L N 4.338 125.535 121.223 -0.043 0.000 2.189 262 L HA -0.108 4.229 4.340 -0.006 0.000 0.214 262 L C 1.357 178.350 176.870 0.206 0.000 1.097 262 L CA 1.486 56.363 54.840 0.062 0.000 0.764 262 L CB -0.181 41.924 42.059 0.076 0.000 0.900 262 L HN 0.747 nan 8.230 nan 0.000 0.436 263 W N -0.034 121.250 121.300 -0.027 0.000 2.354 263 W HA -0.137 4.521 4.660 -0.003 0.000 0.315 263 W C 2.714 179.214 176.519 -0.031 0.000 1.206 263 W CA 1.425 58.756 57.345 -0.024 0.000 1.290 263 W CB -1.520 27.929 29.460 -0.018 0.000 1.152 263 W HN 0.085 nan 8.180 nan 0.000 0.489 264 T N -0.169 114.517 114.554 0.221 0.000 2.699 264 T HA -0.268 4.078 4.350 -0.006 0.000 0.268 264 T C 1.824 176.545 174.700 0.034 0.000 1.036 264 T CA 2.844 65.007 62.100 0.105 0.000 1.147 264 T CB -0.845 68.066 68.868 0.073 0.000 0.862 264 T HN 0.310 nan 8.240 nan 0.000 0.446 265 T N 1.202 115.778 114.554 0.036 0.000 2.904 265 T HA 0.041 4.387 4.350 -0.006 0.000 0.267 265 T C 1.982 176.651 174.700 -0.052 0.000 1.059 265 T CA 0.379 62.479 62.100 0.000 0.000 1.137 265 T CB -0.388 68.522 68.868 0.070 0.000 0.879 265 T HN 0.134 nan 8.240 nan 0.000 0.467 266 L N 0.240 121.466 121.223 0.005 0.000 2.083 266 L HA 0.129 4.465 4.340 -0.006 0.000 0.209 266 L C 2.585 179.407 176.870 -0.081 0.000 1.083 266 L CA 1.458 56.288 54.840 -0.017 0.000 0.752 266 L CB -0.854 41.212 42.059 0.012 0.000 0.899 266 L HN 0.410 nan 8.230 nan 0.000 0.433 267 L N -1.295 119.880 121.223 -0.079 0.000 2.341 267 L HA -0.123 4.213 4.340 -0.006 0.000 0.214 267 L C 2.345 179.126 176.870 -0.149 0.000 1.115 267 L CA 0.092 54.878 54.840 -0.090 0.000 0.820 267 L CB -0.070 41.963 42.059 -0.045 0.000 0.944 267 L HN 0.133 nan 8.230 nan 0.000 0.452 268 I N -0.137 120.282 120.570 -0.253 0.000 2.394 268 I HA -0.128 4.038 4.170 -0.006 0.000 0.251 268 I C 1.505 177.356 176.117 -0.443 0.000 1.136 268 I CA 0.673 61.757 61.300 -0.361 0.000 1.425 268 I CB -0.133 37.594 38.000 -0.456 0.000 1.079 268 I HN 0.066 nan 8.210 nan 0.000 0.425 269 R N 1.302 121.509 120.500 -0.489 0.000 2.697 269 R HA -0.046 4.291 4.340 -0.006 0.000 0.265 269 R C 0.135 176.378 176.300 -0.095 0.000 1.009 269 R CA 0.441 56.406 56.100 -0.224 0.000 1.099 269 R CB -0.280 29.972 30.300 -0.081 0.000 0.965 269 R HN 0.320 nan 8.270 nan 0.000 0.428 270 N N 2.459 121.149 118.700 -0.017 0.000 2.716 270 N HA 0.165 4.902 4.740 -0.006 0.000 0.253 270 N C -1.813 173.714 175.510 0.029 0.000 1.170 270 N CA -1.431 51.617 53.050 -0.003 0.000 0.807 270 N CB 1.049 39.533 38.487 -0.005 0.000 1.183 270 N HN 0.324 nan 8.380 nan 0.000 0.524 271 P HA -0.139 nan 4.420 nan 0.000 0.215 271 P C 1.086 178.411 177.300 0.043 0.000 1.153 271 P CA 1.122 64.245 63.100 0.038 0.000 0.853 271 P CB 0.362 32.074 31.700 0.019 0.000 0.788 272 S N -0.267 115.451 115.700 0.029 0.000 2.370 272 S HA -0.168 4.299 4.470 -0.006 0.000 0.226 272 S C 2.153 176.788 174.600 0.058 0.000 1.033 272 S CA 1.288 59.509 58.200 0.035 0.000 1.011 272 S CB -0.637 62.577 63.200 0.024 0.000 0.852 272 S HN 0.206 nan 8.310 nan 0.000 0.457 273 R N 1.372 121.905 120.500 0.056 0.000 2.081 273 R HA -0.045 4.291 4.340 -0.006 0.000 0.235 273 R C 2.334 178.692 176.300 0.097 0.000 1.131 273 R CA 1.450 57.592 56.100 0.069 0.000 0.960 273 R CB -0.181 30.146 30.300 0.046 0.000 0.856 273 R HN 0.212 nan 8.270 nan 0.000 0.436 274 K N 0.309 120.770 120.400 0.102 0.000 2.032 274 K HA -0.158 4.158 4.320 -0.006 0.000 0.209 274 K C 2.032 178.761 176.600 0.215 0.000 1.048 274 K CA 1.686 58.062 56.287 0.148 0.000 0.927 274 K CB -0.087 32.501 32.500 0.147 0.000 0.712 274 K HN 0.175 nan 8.250 nan 0.000 0.441 275 I N 1.562 122.221 120.570 0.149 0.000 2.127 275 I HA -0.300 3.867 4.170 -0.006 0.000 0.241 275 I C 2.404 178.613 176.117 0.155 0.000 1.075 275 I CA 1.438 62.807 61.300 0.115 0.000 1.334 275 I CB -1.359 36.651 38.000 0.016 0.000 1.040 275 I HN 0.197 nan 8.210 nan 0.000 0.405 276 L N 0.313 121.627 121.223 0.152 0.000 2.083 276 L HA -0.193 4.143 4.340 -0.006 0.000 0.209 276 L C 2.536 179.597 176.870 0.319 0.000 1.083 276 L CA 1.350 56.327 54.840 0.228 0.000 0.752 276 L CB -0.613 41.607 42.059 0.269 0.000 0.899 276 L HN 0.264 nan 8.230 nan 0.000 0.433 277 E N -0.625 119.713 120.200 0.231 0.000 2.106 277 E HA -0.216 4.131 4.350 -0.006 0.000 0.192 277 E C 2.063 178.767 176.600 0.175 0.000 0.984 277 E CA 1.059 57.568 56.400 0.182 0.000 0.806 277 E CB -0.128 29.629 29.700 0.096 0.000 0.750 277 E HN 0.276 nan 8.360 nan 0.000 0.458 278 F N 1.217 121.196 119.950 0.050 0.000 2.069 278 F HA -0.199 4.326 4.527 -0.004 0.000 0.298 278 F C 1.987 177.783 175.800 -0.006 0.000 1.113 278 F CA 1.200 59.212 58.000 0.019 0.000 1.214 278 F CB -0.399 38.606 39.000 0.007 0.000 0.978 278 F HN -0.050 nan 8.300 nan 0.000 0.474 279 L N -1.215 120.132 121.223 0.207 0.000 1.933 279 L HA -0.332 4.005 4.340 -0.006 0.000 0.220 279 L C 2.322 179.148 176.870 -0.073 0.000 1.078 279 L CA 1.830 56.650 54.840 -0.034 0.000 0.773 279 L CB -1.085 40.817 42.059 -0.262 0.000 0.890 279 L HN 0.081 nan 8.230 nan 0.000 0.434 280 Y N -0.990 119.348 120.300 0.065 0.000 2.651 280 Y HA -0.230 4.317 4.550 -0.006 0.000 0.293 280 Y C 2.776 178.692 175.900 0.027 0.000 1.151 280 Y CA 1.183 59.305 58.100 0.037 0.000 1.362 280 Y CB -0.693 37.782 38.460 0.024 0.000 0.973 280 Y HN 0.210 nan 8.280 nan 0.000 0.561 281 S N -0.474 115.307 115.700 0.136 0.000 2.493 281 S HA -0.118 4.348 4.470 -0.006 0.000 0.243 281 S C 1.228 175.859 174.600 0.053 0.000 0.991 281 S CA 0.976 59.217 58.200 0.068 0.000 0.957 281 S CB -0.597 62.612 63.200 0.016 0.000 0.756 281 S HN 0.591 nan 8.310 nan 0.000 0.521 282 T N 0.000 114.588 114.554 0.057 0.000 3.816 282 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 282 T CA 0.000 62.124 62.100 0.040 0.000 1.349 282 T CB 0.000 68.885 68.868 0.028 0.000 0.612 282 T HN 0.000 nan 8.240 nan 0.000 0.658