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 3nf0_1_A DATA FIRST_RESID 6 DATA SEQUENCE EVIKEFMRFK EHMEGSVNGH EFEIEGEGEG RPYEGTQTAR LKVTKGGPLP DATA SEQUENCE FAWDILSPQI XXXSKAYVKH PADIPDYLKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GEFIYKVKVR GTNFPSDGPV MQKKTMGWEA SSERMYPEDG DATA SEQUENCE ALKGEMKMRL RLKDGGHYDA EVKTTYMAKK PVQLPGAYKT DTKLDITSHN DATA SEQUENCE EDYTIVEQYE RNEGRHSTGA 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.628 176.600 0.047 0.000 1.382 6 E CA 0.000 56.431 56.400 0.051 0.000 0.976 6 E CB 0.000 29.732 29.700 0.054 0.000 0.812 7 V N 2.300 122.246 119.914 0.054 0.000 3.052 7 V HA 0.432 4.534 4.120 -0.030 0.000 0.254 7 V C 0.868 176.940 176.094 -0.038 0.000 1.100 7 V CA 0.606 62.914 62.300 0.014 0.000 1.112 7 V CB -0.102 31.743 31.823 0.037 0.000 0.738 7 V HN 0.612 nan 8.190 nan 0.000 0.469 8 I N 2.931 123.513 120.570 0.020 0.000 2.282 8 I HA 0.358 4.510 4.170 -0.030 0.000 0.290 8 I C 0.025 176.230 176.117 0.147 0.000 1.090 8 I CA -0.547 60.759 61.300 0.010 0.000 1.231 8 I CB 0.492 38.525 38.000 0.054 0.000 1.434 8 I HN 0.125 nan 8.210 nan 0.000 0.487 9 K N 4.676 125.116 120.400 0.068 0.000 2.230 9 K HA 0.099 4.401 4.320 -0.030 0.000 0.253 9 K C 1.069 177.824 176.600 0.258 0.000 1.008 9 K CA -0.077 56.294 56.287 0.140 0.000 0.910 9 K CB 0.701 33.247 32.500 0.077 0.000 0.994 9 K HN 0.450 nan 8.250 nan 0.000 0.495 10 E N 0.103 120.467 120.200 0.274 0.000 2.268 10 E HA -0.102 4.230 4.350 -0.030 0.000 0.195 10 E C -0.102 176.698 176.600 0.333 0.000 0.995 10 E CA 0.629 57.233 56.400 0.341 0.000 0.836 10 E CB 0.046 29.882 29.700 0.226 0.000 0.763 10 E HN 0.335 nan 8.360 nan 0.000 0.491 11 F N 1.029 121.061 119.950 0.137 0.000 2.482 11 F HA 0.390 4.899 4.527 -0.030 0.000 0.331 11 F C -0.928 174.931 175.800 0.098 0.000 1.115 11 F CA -0.910 57.169 58.000 0.132 0.000 0.955 11 F CB 1.052 40.110 39.000 0.097 0.000 1.136 11 F HN -0.312 nan 8.300 nan 0.000 0.452 12 M N 6.663 125.969 119.600 -0.490 0.000 2.267 12 M HA 0.423 4.884 4.480 -0.030 0.000 0.289 12 M C -0.569 175.479 176.300 -0.421 0.000 1.043 12 M CA -0.422 54.635 55.300 -0.406 0.000 0.928 12 M CB 2.502 34.962 32.600 -0.234 0.000 1.613 12 M HN 0.684 nan 8.290 nan 0.000 0.450 13 R N 1.744 122.013 120.500 -0.384 0.000 2.549 13 R HA 0.843 5.165 4.340 -0.030 0.000 0.259 13 R C -0.901 175.449 176.300 0.083 0.000 1.095 13 R CA -0.327 55.671 56.100 -0.171 0.000 1.148 13 R CB 1.363 31.575 30.300 -0.147 0.000 1.181 13 R HN 0.616 nan 8.270 nan 0.000 0.571 14 F N -1.842 118.095 119.950 -0.023 0.000 2.654 14 F HA 0.597 5.106 4.527 -0.029 0.000 0.308 14 F C -1.601 174.145 175.800 -0.090 0.000 1.108 14 F CA -1.273 56.679 58.000 -0.081 0.000 0.957 14 F CB 1.367 40.297 39.000 -0.116 0.000 1.309 14 F HN 0.054 nan 8.300 nan 0.000 0.446 15 K N 1.630 122.161 120.400 0.217 0.000 2.435 15 K HA 0.504 4.806 4.320 -0.030 0.000 0.251 15 K C -1.713 175.062 176.600 0.291 0.000 0.954 15 K CA -0.655 55.743 56.287 0.185 0.000 0.820 15 K CB 2.537 35.086 32.500 0.082 0.000 1.292 15 K HN 0.964 nan 8.250 nan 0.000 0.436 16 E N 1.064 121.466 120.200 0.337 0.000 2.275 16 E HA 0.205 4.537 4.350 -0.030 0.000 0.270 16 E C -1.650 175.160 176.600 0.349 0.000 0.882 16 E CA -0.429 56.209 56.400 0.397 0.000 0.758 16 E CB 1.547 31.588 29.700 0.568 0.000 1.195 16 E HN 0.614 nan 8.360 nan 0.000 0.419 17 H N 5.359 124.538 119.070 0.181 0.000 2.505 17 H HA 0.468 5.006 4.556 -0.029 0.000 0.338 17 H C -1.179 174.217 175.328 0.114 0.000 1.057 17 H CA -0.950 55.178 56.048 0.133 0.000 1.202 17 H CB 1.331 31.146 29.762 0.089 0.000 1.466 17 H HN 0.485 nan 8.280 nan 0.000 0.499 18 M N 5.648 125.394 119.600 0.243 0.000 2.326 18 M HA 0.291 4.753 4.480 -0.030 0.000 0.306 18 M C -1.620 174.659 176.300 -0.035 0.000 1.054 18 M CA -0.500 54.836 55.300 0.059 0.000 0.922 18 M CB 1.987 34.707 32.600 0.200 0.000 1.632 18 M HN 0.731 nan 8.290 nan 0.000 0.436 19 E N 3.351 123.416 120.200 -0.225 0.000 2.312 19 E HA 0.921 5.253 4.350 -0.030 0.000 0.267 19 E C -0.780 175.516 176.600 -0.505 0.000 0.894 19 E CA -1.177 55.025 56.400 -0.330 0.000 0.773 19 E CB 2.600 32.134 29.700 -0.277 0.000 1.241 19 E HN 0.846 nan 8.360 nan 0.000 0.432 20 G N 0.350 108.583 108.800 -0.945 0.000 2.494 20 G HA2 0.526 4.468 3.960 -0.030 0.000 0.308 20 G HA3 0.526 4.468 3.960 -0.030 0.000 0.308 20 G C -1.330 173.070 174.900 -0.833 0.000 1.263 20 G CA -0.184 44.399 45.100 -0.861 0.000 0.840 20 G HN 1.044 nan 8.290 nan 0.000 0.479 21 S N -1.858 113.667 115.700 -0.291 0.000 2.556 21 S HA 0.613 5.065 4.470 -0.030 0.000 0.280 21 S C -1.822 172.877 174.600 0.165 0.000 1.141 21 S CA -0.503 57.744 58.200 0.078 0.000 0.883 21 S CB 1.601 64.800 63.200 -0.001 0.000 1.103 21 S HN 1.487 nan 8.310 nan 0.000 0.453 22 V N 3.256 123.266 119.914 0.160 0.000 2.482 22 V HA 0.529 4.631 4.120 -0.030 0.000 0.295 22 V C -0.291 175.844 176.094 0.069 0.000 1.026 22 V CA -0.785 61.472 62.300 -0.072 0.000 0.856 22 V CB 1.126 32.432 31.823 -0.862 0.000 1.001 22 V HN 1.079 nan 8.190 nan 0.000 0.424 23 N N 3.918 122.678 118.700 0.099 0.000 2.716 23 N HA -0.216 4.505 4.740 -0.030 0.000 0.250 23 N C 1.213 176.703 175.510 -0.034 0.000 1.033 23 N CA 1.888 54.991 53.050 0.088 0.000 0.727 23 N CB -0.969 37.622 38.487 0.173 0.000 0.950 23 N HN 1.547 nan 8.380 nan 0.000 0.541 24 G N -2.074 106.703 108.800 -0.039 0.000 2.179 24 G HA2 -0.361 3.581 3.960 -0.030 0.000 0.260 24 G HA3 -0.361 3.581 3.960 -0.030 0.000 0.260 24 G C -0.122 174.693 174.900 -0.142 0.000 0.977 24 G CA 0.536 45.569 45.100 -0.113 0.000 0.641 24 G HN 0.735 nan 8.290 nan 0.000 0.533 25 H N 1.715 120.878 119.070 0.156 0.000 2.782 25 H HA 0.500 5.037 4.556 -0.032 0.000 0.285 25 H C 0.500 176.010 175.328 0.303 0.000 1.093 25 H CA -0.159 56.027 56.048 0.230 0.000 1.410 25 H CB 0.590 30.542 29.762 0.317 0.000 1.439 25 H HN 0.467 nan 8.280 nan 0.000 0.469 26 E N 3.490 123.866 120.200 0.293 0.000 2.349 26 E HA 0.331 4.663 4.350 -0.030 0.000 0.265 26 E C -0.648 176.154 176.600 0.338 0.000 1.064 26 E CA -0.465 56.049 56.400 0.191 0.000 0.886 26 E CB 1.233 30.975 29.700 0.070 0.000 1.036 26 E HN 0.474 nan 8.360 nan 0.000 0.413 27 F N -1.551 118.487 119.950 0.146 0.000 2.713 27 F HA 0.556 5.063 4.527 -0.033 0.000 0.311 27 F C -0.985 174.893 175.800 0.129 0.000 1.141 27 F CA -1.051 57.035 58.000 0.144 0.000 0.939 27 F CB 1.364 40.471 39.000 0.177 0.000 1.325 27 F HN 0.212 nan 8.300 nan 0.000 0.453 28 E N 1.454 121.868 120.200 0.356 0.000 2.343 28 E HA 0.748 5.080 4.350 -0.030 0.000 0.270 28 E C -1.534 175.308 176.600 0.405 0.000 0.895 28 E CA -0.949 55.633 56.400 0.304 0.000 0.767 28 E CB 3.399 33.249 29.700 0.250 0.000 1.248 28 E HN 0.641 nan 8.360 nan 0.000 0.440 29 I N 1.532 122.342 120.570 0.399 0.000 2.722 29 I HA 0.287 4.439 4.170 -0.030 0.000 0.295 29 I C -0.851 175.466 176.117 0.333 0.000 1.161 29 I CA -0.514 61.002 61.300 0.360 0.000 1.032 29 I CB 2.356 40.578 38.000 0.369 0.000 1.244 29 I HN 0.413 nan 8.210 nan 0.000 0.421 30 E N 2.694 123.049 120.200 0.258 0.000 2.343 30 E HA 0.774 5.105 4.350 -0.030 0.000 0.270 30 E C -0.724 176.006 176.600 0.218 0.000 0.895 30 E CA -0.939 55.588 56.400 0.212 0.000 0.767 30 E CB 2.972 32.725 29.700 0.088 0.000 1.248 30 E HN 0.733 nan 8.360 nan 0.000 0.440 31 G N 0.946 109.876 108.800 0.217 0.000 2.690 31 G HA2 0.565 4.507 3.960 -0.030 0.000 0.291 31 G HA3 0.565 4.507 3.960 -0.030 0.000 0.291 31 G C -1.579 173.367 174.900 0.078 0.000 1.403 31 G CA -0.768 44.444 45.100 0.187 0.000 0.864 31 G HN 0.481 nan 8.290 nan 0.000 0.480 32 E N -0.756 119.407 120.200 -0.061 0.000 2.292 32 E HA 0.763 5.095 4.350 -0.030 0.000 0.272 32 E C -0.095 176.229 176.600 -0.459 0.000 0.881 32 E CA -0.856 55.411 56.400 -0.222 0.000 0.754 32 E CB 1.965 31.599 29.700 -0.110 0.000 1.201 32 E HN 0.961 nan 8.360 nan 0.000 0.425 33 G N 0.943 109.212 108.800 -0.885 0.000 2.727 33 G HA2 0.708 4.650 3.960 -0.030 0.000 0.289 33 G HA3 0.708 4.650 3.960 -0.030 0.000 0.289 33 G C -1.492 173.070 174.900 -0.563 0.000 1.418 33 G CA -0.782 43.714 45.100 -1.007 0.000 0.818 33 G HN 0.821 nan 8.290 nan 0.000 0.486 34 E N -1.438 118.596 120.200 -0.277 0.000 2.390 34 E HA 0.685 5.017 4.350 -0.030 0.000 0.280 34 E C -0.527 176.063 176.600 -0.017 0.000 0.992 34 E CA -0.841 55.486 56.400 -0.122 0.000 0.790 34 E CB 1.807 31.534 29.700 0.044 0.000 1.248 34 E HN 1.521 nan 8.360 nan 0.000 0.447 35 G N 0.796 109.623 108.800 0.046 0.000 2.430 35 G HA2 0.441 4.383 3.960 -0.030 0.000 0.300 35 G HA3 0.441 4.383 3.960 -0.030 0.000 0.300 35 G C -1.589 173.530 174.900 0.365 0.000 1.330 35 G CA -1.072 44.134 45.100 0.177 0.000 0.813 35 G HN 0.378 nan 8.290 nan 0.000 0.487 36 R N 0.873 121.609 120.500 0.393 0.000 2.407 36 R HA 0.318 4.640 4.340 -0.030 0.000 0.298 36 R C -2.119 174.352 176.300 0.284 0.000 1.166 36 R CA -1.568 54.732 56.100 0.332 0.000 1.006 36 R CB 2.553 33.031 30.300 0.296 0.000 1.145 36 R HN 0.187 nan 8.270 nan 0.000 0.538 37 P HA -0.179 nan 4.420 nan 0.000 0.216 37 P C 0.342 177.496 177.300 -0.244 0.000 1.150 37 P CA 1.446 64.411 63.100 -0.225 0.000 0.843 37 P CB 0.147 31.516 31.700 -0.552 0.000 0.787 38 Y N -1.213 119.144 120.300 0.096 0.000 2.517 38 Y HA 0.022 4.554 4.550 -0.030 0.000 0.281 38 Y C 2.172 178.133 175.900 0.102 0.000 1.125 38 Y CA 0.428 58.581 58.100 0.088 0.000 1.283 38 Y CB -0.213 38.289 38.460 0.071 0.000 1.042 38 Y HN -0.077 nan 8.280 nan 0.000 0.547 39 E N -0.768 119.572 120.200 0.233 0.000 2.340 39 E HA 0.142 4.473 4.350 -0.030 0.000 0.194 39 E C 1.727 178.415 176.600 0.147 0.000 0.996 39 E CA 0.841 57.352 56.400 0.186 0.000 0.869 39 E CB 0.205 30.018 29.700 0.189 0.000 0.835 39 E HN 0.397 nan 8.360 nan 0.000 0.493 40 G N 1.687 110.573 108.800 0.144 0.000 2.134 40 G HA2 -0.210 3.732 3.960 -0.030 0.000 0.209 40 G HA3 -0.210 3.732 3.960 -0.030 0.000 0.209 40 G C 0.293 175.239 174.900 0.077 0.000 0.993 40 G CA 0.429 45.589 45.100 0.101 0.000 0.669 40 G HN 0.282 nan 8.290 nan 0.000 0.519 41 T N -1.679 112.950 114.554 0.126 0.000 2.876 41 T HA 0.787 5.119 4.350 -0.030 0.000 0.289 41 T C -0.628 174.070 174.700 -0.004 0.000 1.014 41 T CA 0.034 62.161 62.100 0.044 0.000 0.986 41 T CB 2.461 71.426 68.868 0.162 0.000 1.021 41 T HN 1.216 nan 8.240 nan 0.000 0.458 42 Q N 0.196 119.902 119.800 -0.156 0.000 2.575 42 Q HA 0.732 5.054 4.340 -0.030 0.000 0.290 42 Q C -1.480 174.509 176.000 -0.018 0.000 0.963 42 Q CA -1.276 54.439 55.803 -0.146 0.000 0.783 42 Q CB 1.781 30.264 28.738 -0.424 0.000 1.467 42 Q HN 0.823 nan 8.270 nan 0.000 0.402 43 T N -2.085 112.504 114.554 0.058 0.000 2.903 43 T HA 0.938 5.270 4.350 -0.030 0.000 0.299 43 T C -0.948 173.775 174.700 0.039 0.000 1.093 43 T CA -0.269 61.905 62.100 0.125 0.000 1.002 43 T CB 1.915 70.889 68.868 0.177 0.000 1.127 43 T HN 1.062 nan 8.240 nan 0.000 0.488 44 A N 1.329 124.194 122.820 0.075 0.000 2.587 44 A HA 0.906 5.208 4.320 -0.030 0.000 0.293 44 A C -1.301 176.314 177.584 0.051 0.000 1.087 44 A CA -1.145 50.883 52.037 -0.015 0.000 0.692 44 A CB 1.641 20.672 19.000 0.052 0.000 1.291 44 A HN 0.712 nan 8.150 nan 0.000 0.407 45 R N 0.348 120.856 120.500 0.012 0.000 2.387 45 R HA 0.738 5.060 4.340 -0.030 0.000 0.314 45 R C -1.130 175.226 176.300 0.094 0.000 0.958 45 R CA -0.490 55.635 56.100 0.042 0.000 0.846 45 R CB 1.199 31.504 30.300 0.008 0.000 1.147 45 R HN 0.479 nan 8.270 nan 0.000 0.447 46 L N 2.808 124.115 121.223 0.140 0.000 2.381 46 L HA 0.632 4.954 4.340 -0.030 0.000 0.268 46 L C -0.272 176.715 176.870 0.195 0.000 0.997 46 L CA -0.868 54.122 54.840 0.249 0.000 0.818 46 L CB 1.577 43.933 42.059 0.495 0.000 1.310 46 L HN 0.654 nan 8.230 nan 0.000 0.416 47 K N 0.407 120.943 120.400 0.227 0.000 2.512 47 K HA 0.745 5.047 4.320 -0.030 0.000 0.263 47 K C -1.411 175.342 176.600 0.254 0.000 0.966 47 K CA -0.878 55.529 56.287 0.201 0.000 0.851 47 K CB 2.035 34.602 32.500 0.112 0.000 1.395 47 K HN 0.097 nan 8.250 nan 0.000 0.440 48 V N 2.793 122.850 119.914 0.239 0.000 2.372 48 V HA 0.090 4.192 4.120 -0.030 0.000 0.261 48 V C 1.023 177.222 176.094 0.174 0.000 1.055 48 V CA 0.172 62.617 62.300 0.242 0.000 0.930 48 V CB 0.274 32.225 31.823 0.213 0.000 1.031 48 V HN 1.098 nan 8.190 nan 0.000 0.479 49 T N 0.929 115.592 114.554 0.182 0.000 3.037 49 T HA 0.283 4.615 4.350 -0.030 0.000 0.252 49 T C 0.642 175.417 174.700 0.126 0.000 1.073 49 T CA 0.715 62.893 62.100 0.129 0.000 1.091 49 T CB 0.089 69.020 68.868 0.105 0.000 0.935 49 T HN 0.740 nan 8.240 nan 0.000 0.488 50 K N 0.001 120.502 120.400 0.168 0.000 2.468 50 K HA 0.688 4.990 4.320 -0.030 0.000 0.252 50 K C 0.719 177.441 176.600 0.205 0.000 0.932 50 K CA -0.595 55.786 56.287 0.157 0.000 0.794 50 K CB 0.807 33.391 32.500 0.141 0.000 1.241 50 K HN 1.042 nan 8.250 nan 0.000 0.428 51 G N 0.116 109.015 108.800 0.165 0.000 2.141 51 G HA2 0.024 3.966 3.960 -0.030 0.000 0.231 51 G HA3 0.024 3.966 3.960 -0.030 0.000 0.231 51 G C 0.670 175.643 174.900 0.121 0.000 0.984 51 G CA 0.572 45.782 45.100 0.182 0.000 0.660 51 G HN 1.739 nan 8.290 nan 0.000 0.525 52 G N 0.070 108.927 108.800 0.094 0.000 2.476 52 G HA2 0.630 4.572 3.960 -0.030 0.000 0.269 52 G HA3 0.630 4.572 3.960 -0.030 0.000 0.269 52 G C -1.495 173.418 174.900 0.020 0.000 1.195 52 G CA -0.783 44.344 45.100 0.046 0.000 0.843 52 G HN 0.206 nan 8.290 nan 0.000 0.545 53 P HA 0.135 nan 4.420 nan 0.000 0.268 53 P C 0.082 177.305 177.300 -0.130 0.000 1.204 53 P CA -0.158 62.915 63.100 -0.046 0.000 0.768 53 P CB 0.589 32.261 31.700 -0.046 0.000 0.842 54 L N 5.531 126.604 121.223 -0.249 0.000 2.499 54 L HA 0.058 4.379 4.340 -0.030 0.000 0.273 54 L C -1.129 175.409 176.870 -0.554 0.000 1.195 54 L CA -1.295 53.195 54.840 -0.584 0.000 0.882 54 L CB -0.060 41.338 42.059 -1.103 0.000 1.133 54 L HN 0.311 nan 8.230 nan 0.000 0.483 55 P HA -0.103 nan 4.420 nan 0.000 0.234 55 P C -0.591 176.605 177.300 -0.173 0.000 1.162 55 P CA 1.079 63.998 63.100 -0.302 0.000 0.759 55 P CB -0.106 31.340 31.700 -0.425 0.000 0.813 56 F N -3.801 116.017 119.950 -0.220 0.000 2.664 56 F HA 0.787 5.299 4.527 -0.025 0.000 0.317 56 F C -0.463 175.176 175.800 -0.268 0.000 1.108 56 F CA -2.676 55.170 58.000 -0.256 0.000 0.957 56 F CB 0.335 39.159 39.000 -0.293 0.000 1.365 56 F HN -0.333 nan 8.300 nan 0.000 0.475 57 A N 2.108 124.874 122.820 -0.090 0.000 2.531 57 A HA 0.011 4.313 4.320 -0.030 0.000 0.236 57 A C 0.667 178.172 177.584 -0.132 0.000 1.062 57 A CA -0.044 51.873 52.037 -0.199 0.000 0.760 57 A CB -0.179 18.686 19.000 -0.225 0.000 0.995 57 A HN 1.077 nan 8.150 nan 0.000 0.501 58 W N 1.914 122.939 121.300 -0.458 0.000 2.425 58 W HA -0.123 4.521 4.660 -0.027 0.000 0.277 58 W C 0.446 176.910 176.519 -0.092 0.000 1.231 58 W CA 1.802 58.963 57.345 -0.307 0.000 1.248 58 W CB -0.146 29.055 29.460 -0.431 0.000 1.117 58 W HN 0.852 nan 8.180 nan 0.000 0.568 59 D N 1.265 121.689 120.400 0.041 0.000 2.190 59 D HA -0.239 4.383 4.640 -0.030 0.000 0.200 59 D C 2.019 178.513 176.300 0.325 0.000 0.992 59 D CA 2.223 56.306 54.000 0.138 0.000 0.854 59 D CB -0.664 40.034 40.800 -0.171 0.000 0.936 59 D HN 0.491 nan 8.370 nan 0.000 0.462 60 I N -2.428 118.234 120.570 0.153 0.000 2.830 60 I HA -0.086 4.065 4.170 -0.030 0.000 0.263 60 I C 1.839 178.081 176.117 0.208 0.000 1.230 60 I CA 0.765 62.233 61.300 0.281 0.000 1.480 60 I CB -0.164 37.819 38.000 -0.028 0.000 1.095 60 I HN -0.083 nan 8.210 nan 0.000 0.455 61 L N 0.993 122.217 121.223 0.001 0.000 2.298 61 L HA -0.008 4.314 4.340 -0.030 0.000 0.209 61 L C 2.941 179.774 176.870 -0.063 0.000 1.084 61 L CA 1.032 55.789 54.840 -0.138 0.000 0.816 61 L CB -0.460 41.281 42.059 -0.531 0.000 0.967 61 L HN 0.428 nan 8.230 nan 0.000 0.460 62 S N 1.012 116.727 115.700 0.026 0.000 2.365 62 S HA -0.123 4.328 4.470 -0.030 0.000 0.225 62 S C -0.516 174.173 174.600 0.148 0.000 1.039 62 S CA 1.182 59.512 58.200 0.217 0.000 1.033 62 S CB -2.003 61.486 63.200 0.481 0.000 0.887 62 S HN 0.235 nan 8.310 nan 0.000 0.447 63 P HA 0.025 nan 4.420 nan 0.000 0.230 63 P C 1.006 178.314 177.300 0.013 0.000 1.158 63 P CA 0.840 63.875 63.100 -0.108 0.000 0.769 63 P CB -0.102 31.380 31.700 -0.365 0.000 0.807 64 Q N -1.393 118.478 119.800 0.119 0.000 2.319 64 Q HA 0.224 4.546 4.340 -0.030 0.000 0.209 64 Q C 1.023 177.160 176.000 0.230 0.000 0.884 64 Q CA 0.073 56.032 55.803 0.260 0.000 0.938 64 Q CB 0.327 29.202 28.738 0.228 0.000 1.098 64 Q HN 0.343 nan 8.270 nan 0.000 0.517 70 K N 1.372 121.735 120.400 -0.062 0.000 2.487 70 K HA 0.432 4.733 4.320 -0.030 0.000 0.192 70 K C 1.763 178.282 176.600 -0.135 0.000 1.027 70 K CA 0.875 57.070 56.287 -0.153 0.000 1.054 70 K CB -0.280 31.988 32.500 -0.386 0.000 0.824 70 K HN 0.569 nan 8.250 nan 0.000 0.510 71 A N -0.067 122.701 122.820 -0.086 0.000 2.209 71 A HA -0.047 4.254 4.320 -0.030 0.000 0.212 71 A C 0.253 177.573 177.584 -0.439 0.000 1.158 71 A CA 0.604 52.444 52.037 -0.328 0.000 0.742 71 A CB -0.421 18.047 19.000 -0.887 0.000 0.790 71 A HN 0.294 nan 8.150 nan 0.000 0.472 72 Y N -0.282 119.911 120.300 -0.177 0.000 2.813 72 Y HA 0.437 4.968 4.550 -0.031 0.000 0.378 72 Y C -0.224 175.631 175.900 -0.074 0.000 1.023 72 Y CA -0.479 57.555 58.100 -0.111 0.000 1.567 72 Y CB 0.343 38.773 38.460 -0.051 0.000 1.492 72 Y HN -0.047 nan 8.280 nan 0.000 0.533 73 V N 1.332 121.274 119.914 0.047 0.000 2.495 73 V HA 0.265 4.367 4.120 -0.030 0.000 0.298 73 V C -0.089 176.114 176.094 0.181 0.000 1.031 73 V CA -1.510 60.847 62.300 0.095 0.000 0.871 73 V CB 1.989 33.900 31.823 0.147 0.000 0.988 73 V HN 0.247 nan 8.190 nan 0.000 0.432 74 K N 3.541 124.001 120.400 0.099 0.000 2.297 74 K HA 0.388 4.690 4.320 -0.030 0.000 0.286 74 K C -1.014 175.642 176.600 0.093 0.000 1.053 74 K CA -0.288 56.076 56.287 0.129 0.000 0.940 74 K CB 0.331 32.885 32.500 0.091 0.000 1.019 74 K HN 0.775 nan 8.250 nan 0.000 0.475 75 H N 3.304 122.382 119.070 0.015 0.000 2.572 75 H HA 0.361 4.898 4.556 -0.031 0.000 0.359 75 H C -2.098 173.219 175.328 -0.019 0.000 1.134 75 H CA -1.714 54.310 56.048 -0.041 0.000 1.187 75 H CB 1.313 31.018 29.762 -0.095 0.000 1.597 75 H HN 0.600 nan 8.280 nan 0.000 0.524 76 P HA 0.098 nan 4.420 nan 0.000 0.271 76 P C 0.311 177.646 177.300 0.058 0.000 1.244 76 P CA -0.313 62.813 63.100 0.043 0.000 0.793 76 P CB 0.710 32.428 31.700 0.030 0.000 0.984 77 A N 1.279 124.136 122.820 0.061 0.000 2.015 77 A HA -0.144 4.158 4.320 -0.030 0.000 0.219 77 A C 1.313 178.923 177.584 0.044 0.000 1.163 77 A CA 1.709 53.776 52.037 0.050 0.000 0.646 77 A CB -1.012 18.013 19.000 0.040 0.000 0.806 77 A HN 0.668 nan 8.150 nan 0.000 0.448 78 D N -0.830 119.609 120.400 0.066 0.000 2.342 78 D HA 0.143 4.765 4.640 -0.030 0.000 0.221 78 D C 0.135 176.459 176.300 0.040 0.000 1.101 78 D CA -0.091 53.950 54.000 0.069 0.000 0.837 78 D CB -0.311 40.554 40.800 0.108 0.000 0.938 78 D HN 0.415 nan 8.370 nan 0.000 0.508 79 I N 1.560 122.102 120.570 -0.046 0.000 2.328 79 I HA 0.249 4.401 4.170 -0.030 0.000 0.287 79 I C -2.313 173.734 176.117 -0.117 0.000 1.012 79 I CA -2.272 58.921 61.300 -0.180 0.000 1.195 79 I CB 1.635 39.374 38.000 -0.434 0.000 1.350 79 I HN -0.366 nan 8.210 nan 0.000 0.464 80 P HA -0.037 nan 4.420 nan 0.000 0.266 80 P C -0.576 176.638 177.300 -0.143 0.000 1.195 80 P CA -0.094 62.965 63.100 -0.069 0.000 0.768 80 P CB 0.545 32.231 31.700 -0.023 0.000 0.838 81 D N 1.981 122.262 120.400 -0.197 0.000 2.564 81 D HA 0.014 4.636 4.640 -0.030 0.000 0.226 81 D C 0.805 176.981 176.300 -0.206 0.000 1.149 81 D CA -0.484 53.239 54.000 -0.460 0.000 0.994 81 D CB -0.462 40.048 40.800 -0.484 0.000 1.029 81 D HN 0.298 nan 8.370 nan 0.000 0.517 82 Y N 2.781 122.928 120.300 -0.256 0.000 2.139 82 Y HA -0.251 4.280 4.550 -0.030 0.000 0.282 82 Y C 1.583 177.359 175.900 -0.207 0.000 1.179 82 Y CA 1.812 59.806 58.100 -0.177 0.000 1.161 82 Y CB -0.010 38.360 38.460 -0.150 0.000 0.970 82 Y HN 0.372 nan 8.280 nan 0.000 0.511 83 L N -0.413 120.681 121.223 -0.215 0.000 2.217 83 L HA -0.145 4.176 4.340 -0.030 0.000 0.211 83 L C 2.354 179.148 176.870 -0.127 0.000 1.107 83 L CA 1.193 55.771 54.840 -0.436 0.000 0.783 83 L CB -0.449 41.158 42.059 -0.753 0.000 0.919 83 L HN 0.110 nan 8.230 nan 0.000 0.442 84 K N 0.357 120.713 120.400 -0.074 0.000 2.103 84 K HA -0.051 4.250 4.320 -0.030 0.000 0.204 84 K C 2.084 178.795 176.600 0.184 0.000 1.052 84 K CA 0.890 57.258 56.287 0.136 0.000 0.945 84 K CB -0.104 32.383 32.500 -0.022 0.000 0.722 84 K HN 0.209 nan 8.250 nan 0.000 0.443 85 L N 1.485 122.719 121.223 0.018 0.000 2.189 85 L HA -0.215 4.107 4.340 -0.030 0.000 0.214 85 L C 2.512 179.349 176.870 -0.055 0.000 1.097 85 L CA 1.302 56.139 54.840 -0.005 0.000 0.764 85 L CB -0.618 41.414 42.059 -0.045 0.000 0.900 85 L HN 0.278 nan 8.230 nan 0.000 0.436 86 S N -0.673 114.925 115.700 -0.169 0.000 2.447 86 S HA -0.070 4.381 4.470 -0.030 0.000 0.233 86 S C 0.719 175.143 174.600 -0.294 0.000 1.006 86 S CA 0.033 58.053 58.200 -0.301 0.000 0.957 86 S CB -0.490 62.449 63.200 -0.435 0.000 0.773 86 S HN 0.143 nan 8.310 nan 0.000 0.507 87 F N 2.568 122.554 119.950 0.060 0.000 2.406 87 F HA 0.393 4.902 4.527 -0.031 0.000 0.327 87 F C -0.991 174.838 175.800 0.047 0.000 1.153 87 F CA -2.078 55.976 58.000 0.089 0.000 1.218 87 F CB 0.273 39.371 39.000 0.163 0.000 1.215 87 F HN -0.027 nan 8.300 nan 0.000 0.570 88 P HA -0.053 nan 4.420 nan 0.000 0.240 88 P C 1.107 178.523 177.300 0.194 0.000 1.190 88 P CA 0.787 64.063 63.100 0.294 0.000 0.781 88 P CB 0.090 31.884 31.700 0.156 0.000 0.931 89 E N 0.340 120.557 120.200 0.029 0.000 2.051 89 E HA 0.046 4.378 4.350 -0.030 0.000 0.192 89 E C 0.969 177.484 176.600 -0.142 0.000 0.991 89 E CA 1.248 57.627 56.400 -0.036 0.000 0.799 89 E CB -0.245 29.419 29.700 -0.059 0.000 0.748 89 E HN 0.216 nan 8.360 nan 0.000 0.449 90 G N -1.031 107.519 108.800 -0.416 0.000 2.396 90 G HA2 -0.021 3.921 3.960 -0.030 0.000 0.254 90 G HA3 -0.021 3.921 3.960 -0.030 0.000 0.254 90 G C -0.717 173.959 174.900 -0.373 0.000 1.248 90 G CA -0.453 44.204 45.100 -0.738 0.000 1.033 90 G HN 0.358 nan 8.290 nan 0.000 0.502 91 F N -1.616 118.123 119.950 -0.350 0.000 2.715 91 F HA 0.934 5.442 4.527 -0.032 0.000 0.318 91 F C -0.540 175.247 175.800 -0.022 0.000 1.141 91 F CA -1.353 56.547 58.000 -0.166 0.000 0.950 91 F CB 1.463 40.375 39.000 -0.146 0.000 1.374 91 F HN 0.635 nan 8.300 nan 0.000 0.477 92 K N 1.070 121.607 120.400 0.229 0.000 2.443 92 K HA 0.516 4.818 4.320 -0.030 0.000 0.251 92 K C -1.782 175.028 176.600 0.350 0.000 0.972 92 K CA -0.788 55.553 56.287 0.090 0.000 0.833 92 K CB 3.035 35.537 32.500 0.003 0.000 1.317 92 K HN 0.881 nan 8.250 nan 0.000 0.441 93 W N 0.381 121.718 121.300 0.062 0.000 3.118 93 W HA 0.531 5.169 4.660 -0.036 0.000 0.328 93 W C -1.412 175.033 176.519 -0.122 0.000 1.239 93 W CA -0.639 56.681 57.345 -0.043 0.000 1.176 93 W CB 1.037 30.469 29.460 -0.046 0.000 1.433 93 W HN 0.502 nan 8.180 nan 0.000 0.562 94 E N 1.968 122.247 120.200 0.132 0.000 2.263 94 E HA 0.448 4.780 4.350 -0.030 0.000 0.268 94 E C -1.141 175.504 176.600 0.076 0.000 0.884 94 E CA -0.892 55.526 56.400 0.029 0.000 0.766 94 E CB 3.639 33.323 29.700 -0.027 0.000 1.196 94 E HN 0.384 nan 8.360 nan 0.000 0.416 95 R N 1.954 122.526 120.500 0.121 0.000 2.807 95 R HA 0.667 4.989 4.340 -0.030 0.000 0.276 95 R C -1.601 174.720 176.300 0.035 0.000 0.979 95 R CA -0.648 55.501 56.100 0.083 0.000 0.928 95 R CB 1.706 32.142 30.300 0.227 0.000 1.191 95 R HN 0.300 nan 8.270 nan 0.000 0.471 96 V N 4.683 124.593 119.914 -0.007 0.000 2.531 96 V HA 0.440 4.542 4.120 -0.030 0.000 0.301 96 V C -0.471 175.598 176.094 -0.042 0.000 1.034 96 V CA -0.683 61.610 62.300 -0.011 0.000 0.865 96 V CB 1.775 33.581 31.823 -0.028 0.000 0.995 96 V HN 0.757 nan 8.190 nan 0.000 0.424 97 M N 4.532 124.115 119.600 -0.028 0.000 2.227 97 M HA 0.566 5.028 4.480 -0.030 0.000 0.335 97 M C -0.815 175.401 176.300 -0.140 0.000 1.053 97 M CA -0.514 54.703 55.300 -0.139 0.000 0.973 97 M CB 1.676 34.169 32.600 -0.178 0.000 1.623 97 M HN 0.443 nan 8.290 nan 0.000 0.434 98 N N 3.105 121.663 118.700 -0.236 0.000 2.476 98 N HA 0.462 5.183 4.740 -0.030 0.000 0.257 98 N C -1.463 173.892 175.510 -0.259 0.000 0.970 98 N CA -0.099 52.859 53.050 -0.155 0.000 0.938 98 N CB 0.883 39.306 38.487 -0.107 0.000 1.144 98 N HN 0.438 nan 8.380 nan 0.000 0.500 99 F N 0.788 120.710 119.950 -0.047 0.000 2.375 99 F HA 0.139 4.651 4.527 -0.026 0.000 0.333 99 F C 2.111 177.861 175.800 -0.084 0.000 1.104 99 F CA -0.707 57.236 58.000 -0.097 0.000 1.149 99 F CB 1.154 40.170 39.000 0.027 0.000 1.190 99 F HN 0.488 nan 8.300 nan 0.000 0.533 100 E N 0.033 120.259 120.200 0.044 0.000 2.219 100 E HA -0.260 4.072 4.350 -0.030 0.000 0.198 100 E C 0.668 177.365 176.600 0.161 0.000 0.998 100 E CA 1.759 58.202 56.400 0.071 0.000 0.818 100 E CB -0.409 29.320 29.700 0.049 0.000 0.741 100 E HN 0.695 nan 8.360 nan 0.000 0.477 101 D N -0.723 119.853 120.400 0.292 0.000 2.340 101 D HA 0.124 4.746 4.640 -0.030 0.000 0.217 101 D C 1.281 177.660 176.300 0.133 0.000 1.081 101 D CA 0.436 54.580 54.000 0.240 0.000 0.842 101 D CB 0.624 41.616 40.800 0.321 0.000 0.934 101 D HN 0.369 nan 8.370 nan 0.000 0.511 102 G N -0.893 107.960 108.800 0.088 0.000 2.218 102 G HA2 -0.132 3.810 3.960 -0.030 0.000 0.216 102 G HA3 -0.132 3.810 3.960 -0.030 0.000 0.216 102 G C 0.668 175.479 174.900 -0.147 0.000 0.994 102 G CA -0.163 44.929 45.100 -0.013 0.000 0.637 102 G HN 0.743 nan 8.290 nan 0.000 0.505 103 G N -0.560 108.070 108.800 -0.283 0.000 2.527 103 G HA2 0.609 4.551 3.960 -0.030 0.000 0.248 103 G HA3 0.609 4.551 3.960 -0.030 0.000 0.248 103 G C -0.330 174.292 174.900 -0.463 0.000 1.231 103 G CA 0.514 44.988 45.100 -1.043 0.000 0.838 103 G HN 1.105 nan 8.290 nan 0.000 0.570 104 V N 0.925 120.541 119.914 -0.498 0.000 2.841 104 V HA 0.525 4.626 4.120 -0.030 0.000 0.310 104 V C -0.492 175.670 176.094 0.113 0.000 1.090 104 V CA -0.685 61.592 62.300 -0.037 0.000 0.930 104 V CB 2.149 33.935 31.823 -0.061 0.000 1.014 104 V HN 0.593 nan 8.190 nan 0.000 0.425 105 V N 2.721 122.793 119.914 0.263 0.000 2.588 105 V HA 0.752 4.854 4.120 -0.030 0.000 0.304 105 V C -0.008 176.173 176.094 0.145 0.000 1.042 105 V CA -0.358 62.109 62.300 0.279 0.000 0.877 105 V CB 2.364 34.443 31.823 0.426 0.000 0.996 105 V HN 1.075 nan 8.190 nan 0.000 0.425 106 T N 1.627 116.238 114.554 0.095 0.000 2.887 106 T HA 0.892 5.223 4.350 -0.030 0.000 0.288 106 T C -0.959 173.762 174.700 0.034 0.000 1.021 106 T CA -0.760 61.369 62.100 0.049 0.000 1.000 106 T CB 1.953 70.828 68.868 0.011 0.000 1.034 106 T HN 0.392 nan 8.240 nan 0.000 0.467 107 V N 2.000 121.922 119.914 0.013 0.000 2.888 107 V HA 0.781 4.882 4.120 -0.030 0.000 0.309 107 V C -0.075 175.914 176.094 -0.176 0.000 1.114 107 V CA -0.870 61.391 62.300 -0.065 0.000 0.940 107 V CB 2.287 34.113 31.823 0.004 0.000 1.021 107 V HN 1.333 nan 8.190 nan 0.000 0.426 108 T N 0.855 115.242 114.554 -0.278 0.000 2.876 108 T HA 0.805 5.137 4.350 -0.030 0.000 0.289 108 T C -1.047 173.331 174.700 -0.537 0.000 1.014 108 T CA -0.707 61.179 62.100 -0.356 0.000 0.986 108 T CB 2.371 71.108 68.868 -0.219 0.000 1.021 108 T HN 0.681 nan 8.240 nan 0.000 0.458 109 Q N 1.707 121.085 119.800 -0.703 0.000 2.295 109 Q HA 0.257 4.579 4.340 -0.030 0.000 0.268 109 Q C -2.163 173.507 176.000 -0.549 0.000 1.010 109 Q CA -0.411 54.916 55.803 -0.793 0.000 0.856 109 Q CB 2.759 30.550 28.738 -1.579 0.000 1.349 109 Q HN 0.962 nan 8.270 nan 0.000 0.412 110 D N 1.348 121.541 120.400 -0.345 0.000 2.192 110 D HA 0.384 5.005 4.640 -0.030 0.000 0.246 110 D C -0.759 175.415 176.300 -0.210 0.000 1.042 110 D CA -0.220 53.634 54.000 -0.243 0.000 0.847 110 D CB 1.410 42.123 40.800 -0.144 0.000 1.186 110 D HN 0.436 nan 8.370 nan 0.000 0.461 111 S N 1.447 116.962 115.700 -0.310 0.000 2.592 111 S HA 0.050 4.501 4.470 -0.030 0.000 0.243 111 S C 1.418 176.100 174.600 0.136 0.000 1.160 111 S CA -0.522 57.604 58.200 -0.124 0.000 1.145 111 S CB 0.426 63.269 63.200 -0.596 0.000 0.909 111 S HN 0.540 nan 8.310 nan 0.000 0.487 112 S N 1.512 117.292 115.700 0.133 0.000 2.406 112 S HA 0.210 4.662 4.470 -0.030 0.000 0.211 112 S C 0.348 175.262 174.600 0.524 0.000 1.045 112 S CA 0.369 58.746 58.200 0.295 0.000 1.058 112 S CB -0.264 63.016 63.200 0.132 0.000 1.044 112 S HN 0.580 nan 8.310 nan 0.000 0.413 113 L N 0.713 122.102 121.223 0.276 0.000 5.519 113 L HA 0.202 4.524 4.340 -0.030 0.000 0.238 113 L C -1.977 174.933 176.870 0.067 0.000 1.203 113 L CA 0.141 55.081 54.840 0.166 0.000 0.939 113 L CB -0.148 42.013 42.059 0.170 0.000 1.577 113 L HN 0.613 nan 8.230 nan 0.000 0.387 114 Q N 3.096 122.900 119.800 0.007 0.000 2.359 114 Q HA 0.543 4.865 4.340 -0.030 0.000 0.274 114 Q C -0.664 175.316 176.000 -0.033 0.000 1.074 114 Q CA -0.705 55.099 55.803 0.000 0.000 0.810 114 Q CB 2.371 31.118 28.738 0.014 0.000 1.342 114 Q HN 0.536 nan 8.270 nan 0.000 0.427 115 D N 0.809 121.193 120.400 -0.027 0.000 2.792 115 D HA -0.224 4.398 4.640 -0.030 0.000 0.231 115 D C 0.743 177.006 176.300 -0.063 0.000 1.160 115 D CA 1.819 55.799 54.000 -0.034 0.000 0.697 115 D CB -1.175 39.612 40.800 -0.022 0.000 1.070 115 D HN 1.126 nan 8.370 nan 0.000 0.426 116 G N -0.463 108.278 108.800 -0.097 0.000 2.159 116 G HA2 -0.317 3.625 3.960 -0.030 0.000 0.256 116 G HA3 -0.317 3.625 3.960 -0.030 0.000 0.256 116 G C -0.010 174.734 174.900 -0.260 0.000 0.977 116 G CA 0.517 45.528 45.100 -0.149 0.000 0.652 116 G HN 0.501 nan 8.290 nan 0.000 0.531 117 E N -0.913 119.132 120.200 -0.259 0.000 2.293 117 E HA 0.558 4.890 4.350 -0.030 0.000 0.270 117 E C -0.381 176.034 176.600 -0.309 0.000 0.879 117 E CA -1.013 55.212 56.400 -0.292 0.000 0.756 117 E CB 1.326 30.951 29.700 -0.126 0.000 1.208 117 E HN 0.144 nan 8.360 nan 0.000 0.428 118 F N 2.394 122.259 119.950 -0.142 0.000 2.471 118 F HA 0.199 4.709 4.527 -0.028 0.000 0.353 118 F C 0.595 176.253 175.800 -0.237 0.000 1.113 118 F CA -0.265 57.614 58.000 -0.202 0.000 1.262 118 F CB 0.547 39.357 39.000 -0.317 0.000 1.146 118 F HN 0.149 nan 8.300 nan 0.000 0.578 119 I N 3.913 124.509 120.570 0.044 0.000 2.439 119 I HA 0.225 4.377 4.170 -0.030 0.000 0.285 119 I C -1.050 175.122 176.117 0.091 0.000 1.021 119 I CA -0.860 60.451 61.300 0.019 0.000 1.091 119 I CB 1.211 39.255 38.000 0.073 0.000 1.242 119 I HN 0.418 nan 8.210 nan 0.000 0.439 120 Y N 4.734 125.114 120.300 0.133 0.000 2.377 120 Y HA 0.523 5.056 4.550 -0.028 0.000 0.339 120 Y C 0.155 176.075 175.900 0.033 0.000 1.011 120 Y CA -1.421 56.700 58.100 0.036 0.000 1.093 120 Y CB 1.539 40.008 38.460 0.014 0.000 1.201 120 Y HN 0.337 nan 8.280 nan 0.000 0.455 121 K N 2.627 123.093 120.400 0.110 0.000 2.463 121 K HA 0.732 5.033 4.320 -0.030 0.000 0.255 121 K C -1.639 174.891 176.600 -0.116 0.000 0.942 121 K CA -0.657 55.632 56.287 0.003 0.000 0.814 121 K CB 2.208 34.692 32.500 -0.027 0.000 1.122 121 K HN 0.390 nan 8.250 nan 0.000 0.425 122 V N 2.600 122.435 119.914 -0.132 0.000 2.638 122 V HA 0.430 4.531 4.120 -0.030 0.000 0.306 122 V C -0.792 175.186 176.094 -0.193 0.000 1.052 122 V CA -1.073 61.110 62.300 -0.195 0.000 0.885 122 V CB 1.849 33.606 31.823 -0.110 0.000 0.999 122 V HN 0.643 nan 8.190 nan 0.000 0.424 123 K N 3.141 123.412 120.400 -0.215 0.000 2.358 123 K HA 0.797 5.099 4.320 -0.030 0.000 0.260 123 K C -1.386 175.130 176.600 -0.140 0.000 0.956 123 K CA -0.631 55.546 56.287 -0.184 0.000 0.834 123 K CB 2.478 34.872 32.500 -0.177 0.000 1.102 123 K HN 0.466 nan 8.250 nan 0.000 0.431 124 V N 2.833 122.688 119.914 -0.099 0.000 2.604 124 V HA 0.497 4.599 4.120 -0.030 0.000 0.305 124 V C -0.601 175.487 176.094 -0.009 0.000 1.043 124 V CA -0.921 61.375 62.300 -0.007 0.000 0.888 124 V CB 1.843 33.742 31.823 0.127 0.000 0.995 124 V HN 0.705 nan 8.190 nan 0.000 0.429 125 R N 2.342 122.859 120.500 0.028 0.000 2.483 125 R HA 0.666 4.988 4.340 -0.030 0.000 0.303 125 R C -0.280 176.075 176.300 0.091 0.000 0.987 125 R CA -0.249 55.870 56.100 0.033 0.000 0.881 125 R CB 1.645 31.943 30.300 -0.003 0.000 1.177 125 R HN 0.932 nan 8.270 nan 0.000 0.451 126 G N 1.128 110.000 108.800 0.119 0.000 2.388 126 G HA2 0.539 4.481 3.960 -0.030 0.000 0.330 126 G HA3 0.539 4.481 3.960 -0.030 0.000 0.330 126 G C -1.123 173.879 174.900 0.170 0.000 1.142 126 G CA -0.325 44.917 45.100 0.236 0.000 0.908 126 G HN 0.466 nan 8.290 nan 0.000 0.473 127 T N -0.373 114.233 114.554 0.086 0.000 2.889 127 T HA 0.407 4.739 4.350 -0.030 0.000 0.315 127 T C 0.221 174.809 174.700 -0.187 0.000 1.291 127 T CA -0.153 61.944 62.100 -0.006 0.000 1.028 127 T CB 1.282 70.137 68.868 -0.022 0.000 1.235 127 T HN 0.925 nan 8.240 nan 0.000 0.491 128 N N 1.021 119.662 118.700 -0.100 0.000 2.782 128 N HA -0.147 4.574 4.740 -0.030 0.000 0.251 128 N C -0.940 174.442 175.510 -0.212 0.000 1.101 128 N CA 0.723 53.692 53.050 -0.136 0.000 0.764 128 N CB -2.006 36.391 38.487 -0.150 0.000 1.122 128 N HN 0.547 nan 8.380 nan 0.000 0.561 129 F N 0.746 120.696 119.950 -0.001 0.000 2.495 129 F HA 0.300 4.818 4.527 -0.014 0.000 0.365 129 F C -1.232 174.564 175.800 -0.007 0.000 1.090 129 F CA -1.399 56.591 58.000 -0.016 0.000 1.235 129 F CB 0.435 39.395 39.000 -0.067 0.000 1.119 129 F HN -0.033 nan 8.300 nan 0.000 0.562 130 P HA -0.008 nan 4.420 nan 0.000 0.268 130 P C 0.516 177.869 177.300 0.088 0.000 1.204 130 P CA 0.130 63.288 63.100 0.097 0.000 0.768 130 P CB 0.917 32.660 31.700 0.072 0.000 0.842 131 S N 1.036 116.777 115.700 0.068 0.000 2.400 131 S HA -0.170 4.281 4.470 -0.030 0.000 0.232 131 S C 0.919 175.537 174.600 0.029 0.000 1.025 131 S CA 1.419 59.654 58.200 0.059 0.000 0.993 131 S CB -0.587 62.645 63.200 0.053 0.000 0.808 131 S HN 0.363 nan 8.310 nan 0.000 0.478 132 D N 1.630 122.042 120.400 0.020 0.000 2.388 132 D HA 0.365 4.986 4.640 -0.030 0.000 0.221 132 D C 0.794 177.079 176.300 -0.025 0.000 1.133 132 D CA 0.188 54.186 54.000 -0.002 0.000 0.831 132 D CB 0.209 41.010 40.800 0.002 0.000 0.962 132 D HN 0.512 nan 8.370 nan 0.000 0.502 133 G N 1.172 109.955 108.800 -0.028 0.000 2.547 133 G HA2 0.274 4.216 3.960 -0.030 0.000 0.291 133 G HA3 0.274 4.216 3.960 -0.030 0.000 0.291 133 G C -1.470 173.325 174.900 -0.175 0.000 1.211 133 G CA -0.979 44.073 45.100 -0.080 0.000 0.950 133 G HN -0.128 nan 8.290 nan 0.000 0.504 134 P HA -0.050 nan 4.420 nan 0.000 0.223 134 P C 1.764 178.848 177.300 -0.359 0.000 1.151 134 P CA 0.419 63.303 63.100 -0.360 0.000 0.787 134 P CB 0.243 31.619 31.700 -0.539 0.000 0.788 135 V N 0.032 119.702 119.914 -0.406 0.000 2.346 135 V HA -0.146 3.955 4.120 -0.030 0.000 0.244 135 V C 2.591 178.535 176.094 -0.251 0.000 1.037 135 V CA 1.594 63.649 62.300 -0.409 0.000 1.029 135 V CB -0.979 30.406 31.823 -0.730 0.000 0.663 135 V HN 0.019 nan 8.190 nan 0.000 0.454 136 M N -0.540 118.956 119.600 -0.174 0.000 2.419 136 M HA 0.008 4.470 4.480 -0.030 0.000 0.264 136 M C 1.788 178.047 176.300 -0.068 0.000 1.082 136 M CA 1.113 56.372 55.300 -0.068 0.000 1.119 136 M CB -0.814 31.784 32.600 -0.003 0.000 1.398 136 M HN 0.341 nan 8.290 nan 0.000 0.453 137 Q N 0.780 120.522 119.800 -0.095 0.000 2.365 137 Q HA 0.098 4.420 4.340 -0.030 0.000 0.203 137 Q C -0.112 175.827 176.000 -0.102 0.000 0.929 137 Q CA 0.017 55.769 55.803 -0.085 0.000 0.948 137 Q CB 0.032 28.720 28.738 -0.082 0.000 1.043 137 Q HN 0.452 nan 8.270 nan 0.000 0.505 138 K N 1.292 121.613 120.400 -0.131 0.000 3.278 138 K HA -0.163 4.139 4.320 -0.030 0.000 0.270 138 K C -0.136 176.383 176.600 -0.135 0.000 0.955 138 K CA 0.425 56.623 56.287 -0.148 0.000 0.723 138 K CB -0.570 31.857 32.500 -0.121 0.000 1.382 138 K HN 0.084 nan 8.250 nan 0.000 0.461 139 K N 0.342 120.647 120.400 -0.157 0.000 2.699 139 K HA 0.053 4.355 4.320 -0.030 0.000 0.210 139 K C 0.522 177.032 176.600 -0.151 0.000 1.076 139 K CA 0.143 56.350 56.287 -0.134 0.000 1.109 139 K CB 0.806 33.230 32.500 -0.127 0.000 0.862 139 K HN 0.475 nan 8.250 nan 0.000 0.470 140 T N -2.796 111.653 114.554 -0.175 0.000 2.948 140 T HA 0.576 4.908 4.350 -0.030 0.000 0.285 140 T C 0.675 175.293 174.700 -0.137 0.000 1.019 140 T CA -0.785 61.207 62.100 -0.179 0.000 1.013 140 T CB 1.698 70.421 68.868 -0.242 0.000 1.117 140 T HN 0.020 nan 8.240 nan 0.000 0.533 141 M N 0.814 120.343 119.600 -0.119 0.000 3.039 141 M HA 0.369 4.831 4.480 -0.030 0.000 0.442 141 M C 0.488 176.769 176.300 -0.032 0.000 1.408 141 M CA -0.115 55.156 55.300 -0.048 0.000 0.804 141 M CB 0.667 33.255 32.600 -0.020 0.000 1.471 141 M HN 1.296 nan 8.290 nan 0.000 0.516 142 G N 0.488 109.218 108.800 -0.117 0.000 2.662 142 G HA2 -0.167 3.775 3.960 -0.030 0.000 0.686 142 G HA3 -0.167 3.775 3.960 -0.030 0.000 0.686 142 G C -1.503 173.348 174.900 -0.082 0.000 1.271 142 G CA -1.113 43.953 45.100 -0.056 0.000 0.816 142 G HN 0.411 nan 8.290 nan 0.000 0.608 143 W N 1.170 122.558 121.300 0.147 0.000 2.315 143 W HA 0.564 5.201 4.660 -0.040 0.000 0.316 143 W C 0.868 177.457 176.519 0.117 0.000 1.211 143 W CA -0.581 56.845 57.345 0.135 0.000 1.201 143 W CB 0.869 30.397 29.460 0.114 0.000 1.184 143 W HN 0.491 nan 8.180 nan 0.000 0.544 144 E N 1.749 122.148 120.200 0.332 0.000 2.390 144 E HA 0.289 4.621 4.350 -0.030 0.000 0.261 144 E C 0.288 177.000 176.600 0.188 0.000 1.076 144 E CA -0.213 56.318 56.400 0.219 0.000 0.905 144 E CB 0.602 30.384 29.700 0.136 0.000 0.984 144 E HN 0.512 nan 8.360 nan 0.000 0.427 145 A N 2.084 124.982 122.820 0.129 0.000 2.555 145 A HA 0.221 4.523 4.320 -0.030 0.000 0.233 145 A C 0.323 177.933 177.584 0.043 0.000 1.060 145 A CA 0.333 52.420 52.037 0.082 0.000 0.759 145 A CB 0.004 19.044 19.000 0.066 0.000 0.995 145 A HN 0.617 nan 8.150 nan 0.000 0.506 146 S N 0.025 115.728 115.700 0.005 0.000 2.697 146 S HA 0.851 5.302 4.470 -0.030 0.000 0.289 146 S C -0.625 173.942 174.600 -0.055 0.000 1.149 146 S CA -0.124 58.059 58.200 -0.029 0.000 0.850 146 S CB 1.655 64.824 63.200 -0.052 0.000 1.151 146 S HN 1.726 nan 8.310 nan 0.000 0.491 147 S N -0.503 115.155 115.700 -0.069 0.000 2.614 147 S HA 0.586 5.038 4.470 -0.030 0.000 0.288 147 S C -1.138 173.397 174.600 -0.108 0.000 1.137 147 S CA -0.732 57.417 58.200 -0.086 0.000 0.992 147 S CB 1.395 64.553 63.200 -0.069 0.000 1.026 147 S HN 0.854 nan 8.310 nan 0.000 0.486 148 E N 2.007 122.123 120.200 -0.139 0.000 2.174 148 E HA 0.251 4.583 4.350 -0.030 0.000 0.282 148 E C -0.301 176.199 176.600 -0.167 0.000 0.992 148 E CA -0.677 55.636 56.400 -0.146 0.000 0.803 148 E CB 0.879 30.477 29.700 -0.170 0.000 1.090 148 E HN 0.633 nan 8.360 nan 0.000 0.396 149 R N 5.644 126.076 120.500 -0.112 0.000 2.248 149 R HA 0.155 4.477 4.340 -0.030 0.000 0.328 149 R C -0.584 175.693 176.300 -0.038 0.000 1.067 149 R CA -0.386 55.650 56.100 -0.106 0.000 0.924 149 R CB 0.397 30.643 30.300 -0.090 0.000 1.013 149 R HN 0.497 nan 8.270 nan 0.000 0.454 150 M N 6.242 125.708 119.600 -0.223 0.000 2.300 150 M HA 0.288 4.749 4.480 -0.030 0.000 0.348 150 M C -0.892 175.402 176.300 -0.011 0.000 1.151 150 M CA -0.706 54.435 55.300 -0.264 0.000 1.046 150 M CB 0.893 33.053 32.600 -0.733 0.000 1.647 150 M HN 0.595 nan 8.290 nan 0.000 0.451 151 Y N 0.712 120.928 120.300 -0.141 0.000 2.474 151 Y HA 0.714 5.243 4.550 -0.036 0.000 0.326 151 Y C -3.202 172.652 175.900 -0.077 0.000 1.160 151 Y CA -2.119 55.934 58.100 -0.078 0.000 1.056 151 Y CB 1.143 39.561 38.460 -0.069 0.000 1.330 151 Y HN 0.465 nan 8.280 nan 0.000 0.447 152 P HA 0.250 nan 4.420 nan 0.000 0.281 152 P C -1.124 176.097 177.300 -0.130 0.000 1.252 152 P CA 0.180 63.170 63.100 -0.182 0.000 0.778 152 P CB 2.088 33.723 31.700 -0.108 0.000 0.895 153 E N 2.041 122.133 120.200 -0.181 0.000 2.354 153 E HA 0.143 4.475 4.350 -0.030 0.000 0.283 153 E C -0.912 175.643 176.600 -0.075 0.000 0.938 153 E CA -0.482 55.871 56.400 -0.079 0.000 0.777 153 E CB 0.928 30.607 29.700 -0.035 0.000 1.222 153 E HN 0.267 nan 8.360 nan 0.000 0.423 154 D N 3.053 123.435 120.400 -0.030 0.000 2.702 154 D HA -0.220 4.402 4.640 -0.030 0.000 0.233 154 D C 0.714 176.998 176.300 -0.027 0.000 1.164 154 D CA 1.916 55.902 54.000 -0.022 0.000 0.638 154 D CB -1.335 39.455 40.800 -0.018 0.000 1.041 154 D HN 0.991 nan 8.370 nan 0.000 0.422 155 G N -1.844 106.935 108.800 -0.034 0.000 2.162 155 G HA2 -0.045 3.897 3.960 -0.030 0.000 0.260 155 G HA3 -0.045 3.897 3.960 -0.030 0.000 0.260 155 G C 0.351 175.238 174.900 -0.023 0.000 0.976 155 G CA 0.715 45.803 45.100 -0.020 0.000 0.655 155 G HN 1.237 nan 8.290 nan 0.000 0.533 156 A N -1.111 121.664 122.820 -0.074 0.000 2.435 156 A HA 0.899 5.201 4.320 -0.030 0.000 0.296 156 A C -0.626 176.814 177.584 -0.241 0.000 1.147 156 A CA -0.531 51.456 52.037 -0.084 0.000 0.775 156 A CB 1.685 20.661 19.000 -0.040 0.000 1.340 156 A HN 1.411 nan 8.150 nan 0.000 0.427 157 L N 0.781 121.850 121.223 -0.255 0.000 2.264 157 L HA 0.514 4.836 4.340 -0.030 0.000 0.289 157 L C -0.182 176.605 176.870 -0.139 0.000 1.044 157 L CA 0.212 54.880 54.840 -0.287 0.000 0.807 157 L CB 0.527 42.367 42.059 -0.364 0.000 1.192 157 L HN 0.645 nan 8.230 nan 0.000 0.425 158 K N 3.392 123.551 120.400 -0.403 0.000 2.208 158 K HA 0.834 5.135 4.320 -0.030 0.000 0.247 158 K C -0.481 175.945 176.600 -0.289 0.000 0.953 158 K CA -0.855 55.173 56.287 -0.432 0.000 0.837 158 K CB 1.946 33.925 32.500 -0.870 0.000 1.131 158 K HN 0.802 nan 8.250 nan 0.000 0.431 159 G N 1.186 109.965 108.800 -0.035 0.000 2.638 159 G HA2 0.450 4.392 3.960 -0.030 0.000 0.302 159 G HA3 0.450 4.392 3.960 -0.030 0.000 0.302 159 G C -1.428 173.512 174.900 0.067 0.000 1.365 159 G CA -0.592 44.543 45.100 0.059 0.000 0.987 159 G HN 0.645 nan 8.290 nan 0.000 0.495 160 E N 0.492 120.743 120.200 0.085 0.000 2.343 160 E HA 0.775 5.107 4.350 -0.030 0.000 0.270 160 E C -0.670 175.901 176.600 -0.049 0.000 0.895 160 E CA -1.063 55.344 56.400 0.013 0.000 0.767 160 E CB 2.528 32.250 29.700 0.037 0.000 1.248 160 E HN 0.680 nan 8.360 nan 0.000 0.440 161 M N -0.142 119.409 119.600 -0.081 0.000 2.562 161 M HA 0.466 4.927 4.480 -0.030 0.000 0.281 161 M C -1.513 174.723 176.300 -0.107 0.000 1.195 161 M CA -1.097 54.144 55.300 -0.098 0.000 0.888 161 M CB 2.340 34.870 32.600 -0.118 0.000 1.731 161 M HN 0.383 nan 8.290 nan 0.000 0.493 162 K N 2.217 122.562 120.400 -0.091 0.000 2.227 162 K HA 0.704 5.006 4.320 -0.030 0.000 0.280 162 K C -1.454 175.105 176.600 -0.068 0.000 1.041 162 K CA -0.212 56.024 56.287 -0.085 0.000 0.905 162 K CB 1.110 33.570 32.500 -0.067 0.000 1.068 162 K HN 0.806 nan 8.250 nan 0.000 0.470 163 M N 3.767 123.334 119.600 -0.055 0.000 2.436 163 M HA 0.429 4.891 4.480 -0.030 0.000 0.331 163 M C -0.475 175.984 176.300 0.265 0.000 1.135 163 M CA -0.668 54.658 55.300 0.043 0.000 0.987 163 M CB 2.116 34.615 32.600 -0.168 0.000 1.687 163 M HN 0.355 nan 8.290 nan 0.000 0.445 164 R N 2.851 123.581 120.500 0.383 0.000 2.435 164 R HA 0.553 4.875 4.340 -0.030 0.000 0.308 164 R C -1.371 175.121 176.300 0.319 0.000 0.975 164 R CA -0.658 55.603 56.100 0.269 0.000 0.867 164 R CB 1.799 32.087 30.300 -0.021 0.000 1.171 164 R HN 0.676 nan 8.270 nan 0.000 0.470 165 L N 3.828 125.127 121.223 0.128 0.000 2.331 165 L HA 0.341 4.663 4.340 -0.030 0.000 0.278 165 L C 0.576 177.519 176.870 0.122 0.000 1.106 165 L CA -0.390 54.351 54.840 -0.165 0.000 0.824 165 L CB 0.722 42.585 42.059 -0.326 0.000 1.142 165 L HN 0.378 nan 8.230 nan 0.000 0.443 166 R N 4.146 124.688 120.500 0.070 0.000 2.590 166 R HA 0.355 4.676 4.340 -0.030 0.000 0.274 166 R C -0.864 175.404 176.300 -0.053 0.000 1.061 166 R CA -0.225 55.891 56.100 0.025 0.000 1.081 166 R CB 0.489 30.802 30.300 0.022 0.000 0.984 166 R HN 0.493 nan 8.270 nan 0.000 0.448 167 L N 2.624 123.795 121.223 -0.086 0.000 2.334 167 L HA 0.319 4.641 4.340 -0.030 0.000 0.276 167 L C 0.230 177.052 176.870 -0.080 0.000 1.014 167 L CA -0.797 53.993 54.840 -0.084 0.000 0.815 167 L CB 1.732 43.748 42.059 -0.070 0.000 1.268 167 L HN 0.413 nan 8.230 nan 0.000 0.428 168 K N 3.068 123.425 120.400 -0.071 0.000 2.046 168 K HA -0.072 4.230 4.320 -0.030 0.000 0.248 168 K C -0.080 176.488 176.600 -0.053 0.000 1.123 168 K CA 0.412 56.668 56.287 -0.052 0.000 1.145 168 K CB -0.019 32.454 32.500 -0.045 0.000 1.028 168 K HN 0.626 nan 8.250 nan 0.000 0.354 169 D N -0.074 120.292 120.400 -0.056 0.000 1.262 169 D HA -0.075 4.547 4.640 -0.030 0.000 0.732 169 D C 0.988 177.249 176.300 -0.066 0.000 0.888 169 D CA 0.967 54.932 54.000 -0.058 0.000 0.984 169 D CB -0.139 40.621 40.800 -0.066 0.000 2.704 169 D HN 0.478 nan 8.370 nan 0.000 0.290 170 G N 1.044 109.782 108.800 -0.104 0.000 2.541 170 G HA2 -0.011 3.931 3.960 -0.030 0.000 0.201 170 G HA3 -0.011 3.931 3.960 -0.030 0.000 0.201 170 G C 0.762 175.528 174.900 -0.223 0.000 1.026 170 G CA 0.644 45.673 45.100 -0.119 0.000 0.687 170 G HN 0.786 nan 8.290 nan 0.000 0.492 171 G N -0.691 107.989 108.800 -0.200 0.000 2.509 171 G HA2 0.613 4.555 3.960 -0.030 0.000 0.269 171 G HA3 0.613 4.555 3.960 -0.030 0.000 0.269 171 G C -0.697 173.960 174.900 -0.406 0.000 1.416 171 G CA -0.244 44.710 45.100 -0.244 0.000 1.052 171 G HN 0.621 nan 8.290 nan 0.000 0.542 172 H N -2.571 116.545 119.070 0.077 0.000 2.894 172 H HA 0.388 4.925 4.556 -0.031 0.000 0.367 172 H C -1.830 173.603 175.328 0.175 0.000 1.144 172 H CA -0.476 55.635 56.048 0.105 0.000 1.180 172 H CB 2.472 32.287 29.762 0.087 0.000 1.758 172 H HN 0.472 nan 8.280 nan 0.000 0.541 173 Y N 2.340 122.748 120.300 0.180 0.000 2.328 173 Y HA 0.342 4.880 4.550 -0.019 0.000 0.337 173 Y C -1.294 174.747 175.900 0.235 0.000 0.966 173 Y CA -0.895 57.302 58.100 0.163 0.000 1.136 173 Y CB 0.796 39.313 38.460 0.096 0.000 1.170 173 Y HN 0.609 nan 8.280 nan 0.000 0.470 174 D N 4.503 124.812 120.400 -0.153 0.000 2.248 174 D HA 0.678 5.300 4.640 -0.030 0.000 0.246 174 D C -1.078 175.088 176.300 -0.223 0.000 1.027 174 D CA -0.253 53.691 54.000 -0.093 0.000 0.853 174 D CB 1.985 42.767 40.800 -0.030 0.000 1.243 174 D HN 0.683 nan 8.370 nan 0.000 0.462 175 A N 1.680 124.368 122.820 -0.221 0.000 2.374 175 A HA 0.578 4.880 4.320 -0.030 0.000 0.317 175 A C -0.407 177.007 177.584 -0.283 0.000 1.094 175 A CA -0.677 51.074 52.037 -0.477 0.000 0.765 175 A CB 1.198 19.678 19.000 -0.866 0.000 1.268 175 A HN 0.471 nan 8.150 nan 0.000 0.438 176 E N 0.531 120.568 120.200 -0.271 0.000 2.175 176 E HA 0.541 4.872 4.350 -0.030 0.000 0.278 176 E C -1.232 175.251 176.600 -0.196 0.000 0.969 176 E CA -0.504 55.788 56.400 -0.181 0.000 0.796 176 E CB 1.995 31.617 29.700 -0.130 0.000 1.104 176 E HN 0.390 nan 8.360 nan 0.000 0.395 177 V N 3.517 123.334 119.914 -0.163 0.000 2.656 177 V HA 0.433 4.534 4.120 -0.030 0.000 0.307 177 V C -0.520 175.509 176.094 -0.108 0.000 1.051 177 V CA -0.921 61.286 62.300 -0.155 0.000 0.893 177 V CB 1.894 33.604 31.823 -0.189 0.000 0.999 177 V HN 0.587 nan 8.190 nan 0.000 0.426 178 K N 2.390 122.733 120.400 -0.094 0.000 2.443 178 K HA 0.760 5.062 4.320 -0.030 0.000 0.252 178 K C -0.867 175.664 176.600 -0.115 0.000 0.933 178 K CA -0.675 55.566 56.287 -0.076 0.000 0.792 178 K CB 2.532 35.002 32.500 -0.050 0.000 1.185 178 K HN 0.881 nan 8.250 nan 0.000 0.425 179 T N -1.386 113.061 114.554 -0.178 0.000 2.912 179 T HA 0.426 4.757 4.350 -0.030 0.000 0.299 179 T C -0.508 173.937 174.700 -0.424 0.000 1.052 179 T CA -0.676 61.214 62.100 -0.350 0.000 0.996 179 T CB 1.701 70.200 68.868 -0.615 0.000 1.070 179 T HN 0.298 nan 8.240 nan 0.000 0.465 180 T N 3.237 117.559 114.554 -0.386 0.000 2.770 180 T HA 0.520 4.851 4.350 -0.030 0.000 0.283 180 T C -1.295 173.236 174.700 -0.281 0.000 0.988 180 T CA -0.389 61.546 62.100 -0.275 0.000 0.957 180 T CB 0.200 68.994 68.868 -0.123 0.000 0.930 180 T HN 0.591 nan 8.240 nan 0.000 0.443 181 Y N 2.537 122.859 120.300 0.036 0.000 2.335 181 Y HA 0.643 5.176 4.550 -0.028 0.000 0.338 181 Y C 0.134 176.147 175.900 0.189 0.000 0.977 181 Y CA -1.042 57.140 58.100 0.136 0.000 1.114 181 Y CB 1.692 40.138 38.460 -0.024 0.000 1.182 181 Y HN 0.468 nan 8.280 nan 0.000 0.463 182 M N 3.147 122.965 119.600 0.363 0.000 2.165 182 M HA 0.736 5.197 4.480 -0.030 0.000 0.283 182 M C -1.038 175.394 176.300 0.220 0.000 0.978 182 M CA -0.589 54.889 55.300 0.297 0.000 0.948 182 M CB 1.148 33.848 32.600 0.167 0.000 1.599 182 M HN 0.787 nan 8.290 nan 0.000 0.450 183 A N 4.066 126.923 122.820 0.061 0.000 2.445 183 A HA 0.256 4.558 4.320 -0.030 0.000 0.242 183 A C 0.485 178.034 177.584 -0.058 0.000 1.075 183 A CA -0.043 51.889 52.037 -0.176 0.000 0.777 183 A CB 0.385 18.976 19.000 -0.681 0.000 1.013 183 A HN 1.032 nan 8.150 nan 0.000 0.493 184 K N 0.112 120.465 120.400 -0.078 0.000 2.288 184 K HA -0.028 4.274 4.320 -0.030 0.000 0.201 184 K C 0.292 176.864 176.600 -0.047 0.000 1.048 184 K CA 1.003 57.258 56.287 -0.053 0.000 0.956 184 K CB 0.032 32.490 32.500 -0.070 0.000 0.746 184 K HN 0.456 nan 8.250 nan 0.000 0.461 185 K N 0.059 120.417 120.400 -0.071 0.000 2.350 185 K HA 0.282 4.584 4.320 -0.030 0.000 0.241 185 K C -2.662 173.918 176.600 -0.034 0.000 0.994 185 K CA -2.168 54.093 56.287 -0.042 0.000 0.839 185 K CB 1.270 33.742 32.500 -0.047 0.000 1.244 185 K HN -0.251 nan 8.250 nan 0.000 0.443 186 P HA 0.072 nan 4.420 nan 0.000 0.231 186 P C 0.295 177.636 177.300 0.068 0.000 1.811 186 P CA -0.281 62.855 63.100 0.060 0.000 1.051 186 P CB -0.242 31.487 31.700 0.048 0.000 1.951 187 V N -0.373 119.565 119.914 0.041 0.000 3.264 187 V HA 0.242 4.344 4.120 -0.030 0.000 0.304 187 V C 0.738 176.952 176.094 0.201 0.000 1.086 187 V CA -0.978 61.353 62.300 0.052 0.000 1.090 187 V CB 0.114 31.906 31.823 -0.053 0.000 1.112 187 V HN 0.241 nan 8.190 nan 0.000 0.472 188 Q N 0.418 120.305 119.800 0.145 0.000 2.286 188 Q HA 0.264 4.586 4.340 -0.030 0.000 0.290 188 Q C -0.838 175.285 176.000 0.206 0.000 1.049 188 Q CA 0.062 55.941 55.803 0.127 0.000 0.923 188 Q CB 0.433 29.212 28.738 0.068 0.000 1.183 188 Q HN 0.694 nan 8.270 nan 0.000 0.383 189 L N 6.524 127.779 121.223 0.054 0.000 2.379 189 L HA 0.526 4.847 4.340 -0.030 0.000 0.269 189 L C -1.910 174.909 176.870 -0.084 0.000 1.084 189 L CA -2.000 52.744 54.840 -0.160 0.000 0.802 189 L CB 1.196 43.109 42.059 -0.243 0.000 1.175 189 L HN 0.672 nan 8.230 nan 0.000 0.448 190 P HA 0.242 nan 4.420 nan 0.000 0.280 190 P C -0.315 176.990 177.300 0.008 0.000 1.272 190 P CA -0.416 62.660 63.100 -0.039 0.000 0.819 190 P CB 0.956 32.636 31.700 -0.033 0.000 1.122 191 G N -0.264 108.558 108.800 0.038 0.000 2.570 191 G HA2 0.445 4.387 3.960 -0.030 0.000 0.276 191 G HA3 0.445 4.387 3.960 -0.030 0.000 0.276 191 G C -0.243 174.766 174.900 0.182 0.000 1.346 191 G CA -0.285 44.865 45.100 0.085 0.000 1.034 191 G HN 0.671 nan 8.290 nan 0.000 0.512 192 A N -1.223 121.701 122.820 0.173 0.000 2.332 192 A HA 0.723 5.025 4.320 -0.030 0.000 0.258 192 A C -0.393 177.364 177.584 0.288 0.000 1.087 192 A CA 0.321 52.480 52.037 0.203 0.000 0.802 192 A CB 0.094 19.168 19.000 0.122 0.000 1.042 192 A HN 1.676 nan 8.150 nan 0.000 0.489 193 Y N -1.889 118.405 120.300 -0.009 0.000 2.952 193 Y HA 0.664 5.198 4.550 -0.027 0.000 0.346 193 Y C -1.311 174.553 175.900 -0.060 0.000 1.388 193 Y CA -1.488 56.579 58.100 -0.055 0.000 1.097 193 Y CB 0.746 39.121 38.460 -0.141 0.000 1.732 193 Y HN 0.422 nan 8.280 nan 0.000 0.431 194 K N 1.048 121.352 120.400 -0.160 0.000 2.259 194 K HA 0.598 4.900 4.320 -0.030 0.000 0.252 194 K C -1.396 175.071 176.600 -0.222 0.000 0.936 194 K CA -0.781 55.371 56.287 -0.225 0.000 0.810 194 K CB 2.037 34.481 32.500 -0.092 0.000 1.143 194 K HN 0.816 nan 8.250 nan 0.000 0.427 195 T N 2.071 116.469 114.554 -0.259 0.000 2.770 195 T HA 0.256 4.588 4.350 -0.030 0.000 0.283 195 T C -0.776 173.844 174.700 -0.132 0.000 0.988 195 T CA -0.735 61.255 62.100 -0.182 0.000 0.957 195 T CB 0.853 69.588 68.868 -0.221 0.000 0.930 195 T HN 0.219 nan 8.240 nan 0.000 0.443 196 D N 2.905 123.251 120.400 -0.090 0.000 2.225 196 D HA 0.446 5.068 4.640 -0.030 0.000 0.248 196 D C -0.252 176.013 176.300 -0.059 0.000 1.096 196 D CA -0.030 53.932 54.000 -0.062 0.000 0.863 196 D CB 1.452 42.232 40.800 -0.033 0.000 1.156 196 D HN 0.355 nan 8.370 nan 0.000 0.450 197 T N 1.835 116.356 114.554 -0.056 0.000 2.879 197 T HA 0.419 4.750 4.350 -0.030 0.000 0.290 197 T C -0.279 174.411 174.700 -0.018 0.000 0.993 197 T CA -0.803 61.262 62.100 -0.060 0.000 0.975 197 T CB 1.911 70.717 68.868 -0.103 0.000 0.981 197 T HN 0.062 nan 8.240 nan 0.000 0.439 198 K N 2.994 123.397 120.400 0.004 0.000 2.463 198 K HA 0.654 4.955 4.320 -0.030 0.000 0.255 198 K C -1.600 175.042 176.600 0.071 0.000 0.942 198 K CA -0.749 55.580 56.287 0.069 0.000 0.814 198 K CB 1.115 33.683 32.500 0.114 0.000 1.122 198 K HN 0.558 nan 8.250 nan 0.000 0.425 199 L N 3.778 125.076 121.223 0.125 0.000 2.333 199 L HA 0.577 4.899 4.340 -0.030 0.000 0.280 199 L C -1.370 175.656 176.870 0.259 0.000 1.004 199 L CA -0.498 54.433 54.840 0.152 0.000 0.820 199 L CB 1.378 43.519 42.059 0.137 0.000 1.247 199 L HN 0.724 nan 8.230 nan 0.000 0.416 200 D N 5.407 125.981 120.400 0.290 0.000 2.646 200 D HA 0.384 5.006 4.640 -0.030 0.000 0.245 200 D C -0.355 176.118 176.300 0.288 0.000 1.099 200 D CA -0.312 53.865 54.000 0.296 0.000 0.849 200 D CB 2.903 43.881 40.800 0.296 0.000 1.448 200 D HN 0.237 nan 8.370 nan 0.000 0.489 201 I N 2.100 122.833 120.570 0.270 0.000 2.396 201 I HA 0.047 4.198 4.170 -0.030 0.000 0.289 201 I C 1.859 178.087 176.117 0.185 0.000 1.056 201 I CA 0.125 61.574 61.300 0.248 0.000 1.365 201 I CB 0.550 38.722 38.000 0.287 0.000 1.407 201 I HN 0.426 nan 8.210 nan 0.000 0.509 202 T N 0.885 115.521 114.554 0.136 0.000 3.023 202 T HA 0.109 4.441 4.350 -0.030 0.000 0.249 202 T C 0.733 175.429 174.700 -0.007 0.000 1.050 202 T CA -0.077 62.064 62.100 0.068 0.000 1.088 202 T CB 0.363 69.271 68.868 0.068 0.000 0.946 202 T HN 0.463 nan 8.240 nan 0.000 0.480 203 S N 1.319 117.006 115.700 -0.022 0.000 2.626 203 S HA 0.521 4.973 4.470 -0.030 0.000 0.275 203 S C -1.934 172.589 174.600 -0.128 0.000 1.175 203 S CA -0.852 57.275 58.200 -0.123 0.000 0.982 203 S CB 0.711 63.855 63.200 -0.093 0.000 1.093 203 S HN 0.800 nan 8.310 nan 0.000 0.472 204 H N 2.515 121.460 119.070 -0.208 0.000 3.096 204 H HA 0.695 5.233 4.556 -0.029 0.000 0.335 204 H C -0.330 174.761 175.328 -0.396 0.000 0.990 204 H CA -0.726 55.101 56.048 -0.370 0.000 1.393 204 H CB 0.636 30.051 29.762 -0.579 0.000 1.742 204 H HN 0.360 nan 8.280 nan 0.000 0.501 205 N N 1.367 119.926 118.700 -0.234 0.000 2.374 205 N HA 0.104 4.826 4.740 -0.030 0.000 0.127 205 N C -0.588 174.817 175.510 -0.174 0.000 1.501 205 N CA -0.091 52.827 53.050 -0.221 0.000 1.119 205 N CB 0.021 38.397 38.487 -0.184 0.000 1.122 205 N HN 0.744 nan 8.380 nan 0.000 0.346 206 E N 1.309 121.431 120.200 -0.130 0.000 3.249 206 E HA -0.187 4.144 4.350 -0.030 0.000 0.314 206 E C -0.219 176.309 176.600 -0.120 0.000 0.950 206 E CA 0.635 56.974 56.400 -0.102 0.000 1.019 206 E CB -0.023 29.631 29.700 -0.077 0.000 1.090 206 E HN 0.318 nan 8.360 nan 0.000 0.479 207 D N 1.244 121.606 120.400 -0.063 0.000 2.841 207 D HA -0.036 4.586 4.640 -0.030 0.000 0.244 207 D C -0.468 175.850 176.300 0.031 0.000 1.228 207 D CA -0.267 53.709 54.000 -0.042 0.000 0.872 207 D CB -1.060 39.730 40.800 -0.016 0.000 1.082 207 D HN 0.537 nan 8.370 nan 0.000 0.457 208 Y N -1.250 118.984 120.300 -0.110 0.000 3.414 208 Y HA -0.374 4.160 4.550 -0.027 0.000 0.214 208 Y C 1.842 177.650 175.900 -0.153 0.000 1.153 208 Y CA 1.166 59.144 58.100 -0.203 0.000 1.363 208 Y CB -2.068 36.281 38.460 -0.185 0.000 1.370 208 Y HN 0.253 nan 8.280 nan 0.000 0.605 209 T N -3.269 111.288 114.554 0.006 0.000 3.081 209 T HA 0.299 4.631 4.350 -0.030 0.000 0.250 209 T C 0.478 175.171 174.700 -0.012 0.000 1.100 209 T CA 0.106 62.225 62.100 0.032 0.000 1.038 209 T CB 0.719 69.605 68.868 0.030 0.000 0.962 209 T HN 0.193 nan 8.240 nan 0.000 0.516 210 I N 1.734 122.244 120.570 -0.099 0.000 2.534 210 I HA 0.575 4.727 4.170 -0.030 0.000 0.288 210 I C -1.148 174.838 176.117 -0.217 0.000 1.077 210 I CA -1.034 60.200 61.300 -0.110 0.000 1.051 210 I CB 2.311 40.270 38.000 -0.068 0.000 1.234 210 I HN -0.050 nan 8.210 nan 0.000 0.425 211 V N 5.432 125.188 119.914 -0.263 0.000 2.971 211 V HA 0.476 4.578 4.120 -0.030 0.000 0.309 211 V C -0.584 175.434 176.094 -0.128 0.000 1.130 211 V CA -0.748 61.338 62.300 -0.358 0.000 0.964 211 V CB 3.063 34.249 31.823 -1.061 0.000 1.029 211 V HN 0.684 nan 8.190 nan 0.000 0.427 212 E N 2.004 122.173 120.200 -0.052 0.000 2.288 212 E HA 0.677 5.009 4.350 -0.030 0.000 0.268 212 E C -1.383 175.290 176.600 0.121 0.000 0.885 212 E CA -0.801 55.628 56.400 0.049 0.000 0.767 212 E CB 2.937 32.654 29.700 0.028 0.000 1.220 212 E HN 0.635 nan 8.360 nan 0.000 0.427 213 Q N 1.179 121.094 119.800 0.191 0.000 2.423 213 Q HA 0.442 4.764 4.340 -0.030 0.000 0.278 213 Q C -1.674 174.488 176.000 0.270 0.000 1.097 213 Q CA -0.984 54.969 55.803 0.251 0.000 0.809 213 Q CB 2.738 31.659 28.738 0.304 0.000 1.391 213 Q HN 0.531 nan 8.270 nan 0.000 0.428 214 Y N 0.278 120.657 120.300 0.133 0.000 2.462 214 Y HA 0.512 5.044 4.550 -0.030 0.000 0.346 214 Y C -1.413 174.551 175.900 0.108 0.000 0.976 214 Y CA -0.538 57.625 58.100 0.104 0.000 1.044 214 Y CB 1.967 40.479 38.460 0.086 0.000 1.230 214 Y HN 0.667 nan 8.280 nan 0.000 0.455 215 E N 5.156 124.947 120.200 -0.682 0.000 2.292 215 E HA 0.415 4.747 4.350 -0.030 0.000 0.272 215 E C -1.706 174.470 176.600 -0.706 0.000 0.881 215 E CA -1.087 54.993 56.400 -0.532 0.000 0.754 215 E CB 1.654 31.230 29.700 -0.207 0.000 1.201 215 E HN 0.770 nan 8.360 nan 0.000 0.425 216 R N 3.256 123.500 120.500 -0.427 0.000 2.387 216 R HA 0.424 4.746 4.340 -0.030 0.000 0.314 216 R C -1.144 175.097 176.300 -0.098 0.000 0.958 216 R CA -0.473 55.500 56.100 -0.213 0.000 0.846 216 R CB 0.891 31.169 30.300 -0.035 0.000 1.147 216 R HN 0.469 nan 8.270 nan 0.000 0.447 217 N N 2.895 121.557 118.700 -0.063 0.000 2.296 217 N HA 0.194 4.916 4.740 -0.030 0.000 0.294 217 N C -1.627 173.863 175.510 -0.034 0.000 1.033 217 N CA -0.558 52.459 53.050 -0.055 0.000 0.839 217 N CB 2.445 40.896 38.487 -0.061 0.000 1.395 217 N HN 0.600 nan 8.380 nan 0.000 0.479 218 E N 0.717 120.886 120.200 -0.052 0.000 2.263 218 E HA 0.406 4.737 4.350 -0.030 0.000 0.268 218 E C -0.539 175.992 176.600 -0.114 0.000 0.884 218 E CA -0.785 55.576 56.400 -0.065 0.000 0.766 218 E CB 1.476 31.163 29.700 -0.022 0.000 1.196 218 E HN 0.639 nan 8.360 nan 0.000 0.416 219 G N 3.604 112.264 108.800 -0.232 0.000 2.406 219 G HA2 0.366 4.308 3.960 -0.030 0.000 0.251 219 G HA3 0.366 4.308 3.960 -0.030 0.000 0.251 219 G C -0.449 174.359 174.900 -0.155 0.000 1.271 219 G CA -0.257 44.684 45.100 -0.265 0.000 0.859 219 G HN 0.585 nan 8.290 nan 0.000 0.540 220 R N 1.363 121.846 120.500 -0.028 0.000 2.707 220 R HA 0.348 4.669 4.340 -0.030 0.000 0.272 220 R C -1.041 175.257 176.300 -0.003 0.000 1.011 220 R CA -1.005 55.076 56.100 -0.032 0.000 0.893 220 R CB 1.171 31.479 30.300 0.013 0.000 1.233 220 R HN 0.533 nan 8.270 nan 0.000 0.464 221 H N 0.996 120.095 119.070 0.047 0.000 2.707 221 H HA 0.118 4.656 4.556 -0.030 0.000 0.359 221 H C 0.255 175.612 175.328 0.048 0.000 1.113 221 H CA 0.707 56.790 56.048 0.059 0.000 1.422 221 H CB 1.381 31.158 29.762 0.025 0.000 1.443 221 H HN 0.742 nan 8.280 nan 0.000 0.591 222 S N 1.067 116.875 115.700 0.179 0.000 2.693 222 S HA 0.216 4.668 4.470 -0.030 0.000 0.276 222 S C 0.914 175.558 174.600 0.074 0.000 1.192 222 S CA -0.570 57.686 58.200 0.094 0.000 0.994 222 S CB 1.638 64.873 63.200 0.060 0.000 1.012 222 S HN 0.619 nan 8.310 nan 0.000 0.550 223 T N 0.375 114.952 114.554 0.039 0.000 2.980 223 T HA 0.602 4.933 4.350 -0.030 0.000 0.239 223 T C 0.978 175.687 174.700 0.014 0.000 1.011 223 T CA 0.562 62.677 62.100 0.024 0.000 1.171 223 T CB -0.589 68.288 68.868 0.015 0.000 0.873 223 T HN 1.302 nan 8.240 nan 0.000 0.431 224 G N 0.424 109.228 108.800 0.006 0.000 2.334 224 G HA2 0.502 4.444 3.960 -0.030 0.000 0.249 224 G HA3 0.502 4.444 3.960 -0.030 0.000 0.249 224 G C -1.604 173.290 174.900 -0.011 0.000 1.327 224 G CA -0.268 44.832 45.100 0.000 0.000 0.979 224 G HN 0.597 nan 8.290 nan 0.000 0.471 225 A N 0.000 122.810 122.820 -0.017 0.000 2.254 225 A HA 0.000 4.302 4.320 -0.030 0.000 0.244 225 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 225 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486