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 2gx0_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHSE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.634 174.600 0.057 0.000 1.055 2 S CA 0.000 58.238 58.200 0.063 0.000 1.107 2 S CB 0.000 63.247 63.200 0.078 0.000 0.593 3 V N -0.203 119.749 119.914 0.063 0.000 2.719 3 V HA 0.468 4.587 4.120 -0.000 0.000 0.252 3 V C 0.845 176.939 176.094 0.000 0.000 1.065 3 V CA 0.883 63.207 62.300 0.040 0.000 1.086 3 V CB -0.949 30.921 31.823 0.079 0.000 0.700 3 V HN 0.567 nan 8.190 nan 0.000 0.467 4 I N 2.452 123.051 120.570 0.049 0.000 2.354 4 I HA 0.419 4.589 4.170 -0.000 0.000 0.286 4 I C -0.197 175.989 176.117 0.115 0.000 1.007 4 I CA -0.571 60.729 61.300 0.000 0.000 1.167 4 I CB 1.256 39.238 38.000 -0.030 0.000 1.320 4 I HN 0.086 nan 8.210 nan 0.000 0.458 5 K N 6.841 127.270 120.400 0.048 0.000 2.098 5 K HA 0.377 4.697 4.320 -0.000 0.000 0.257 5 K C -1.865 174.849 176.600 0.189 0.000 0.999 5 K CA -1.983 54.385 56.287 0.135 0.000 0.924 5 K CB 0.710 33.242 32.500 0.054 0.000 1.028 5 K HN 0.115 nan 8.250 nan 0.000 0.466 6 P HA -0.107 nan 4.420 nan 0.000 0.216 6 P C -0.525 176.888 177.300 0.189 0.000 1.150 6 P CA 1.453 64.746 63.100 0.322 0.000 0.837 6 P CB 0.352 32.199 31.700 0.245 0.000 0.786 7 D N -0.484 119.996 120.400 0.134 0.000 2.492 7 D HA 0.367 5.007 4.640 -0.000 0.000 0.248 7 D C 0.021 176.376 176.300 0.092 0.000 1.101 7 D CA -0.019 54.050 54.000 0.115 0.000 0.840 7 D CB 1.554 42.404 40.800 0.084 0.000 1.209 7 D HN 0.006 nan 8.370 nan 0.000 0.524 8 M N 1.014 120.700 119.600 0.143 0.000 2.658 8 M HA 0.386 4.865 4.480 -0.000 0.000 0.295 8 M C -0.243 176.150 176.300 0.156 0.000 1.248 8 M CA -0.819 54.545 55.300 0.107 0.000 0.843 8 M CB 3.001 35.645 32.600 0.073 0.000 1.749 8 M HN -0.114 nan 8.290 nan 0.000 0.464 9 K N 0.982 121.426 120.400 0.074 0.000 2.139 9 K HA 0.832 5.152 4.320 -0.000 0.000 0.243 9 K C -1.205 175.469 176.600 0.123 0.000 0.983 9 K CA -0.609 55.717 56.287 0.066 0.000 0.890 9 K CB 1.844 34.343 32.500 -0.002 0.000 1.090 9 K HN 0.493 nan 8.250 nan 0.000 0.445 10 I N 1.128 121.724 120.570 0.042 0.000 2.619 10 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 10 I C -0.997 175.040 176.117 -0.132 0.000 1.100 10 I CA -0.824 60.450 61.300 -0.043 0.000 1.043 10 I CB 2.172 40.120 38.000 -0.087 0.000 1.239 10 I HN 0.346 nan 8.210 nan 0.000 0.420 11 K N 6.445 126.718 120.400 -0.211 0.000 2.535 11 K HA 0.752 5.072 4.320 -0.000 0.000 0.250 11 K C -1.685 174.804 176.600 -0.185 0.000 0.948 11 K CA -0.687 55.515 56.287 -0.141 0.000 0.796 11 K CB 2.860 35.320 32.500 -0.066 0.000 1.216 11 K HN 0.457 nan 8.250 nan 0.000 0.432 12 L N -0.900 120.276 121.223 -0.079 0.000 2.479 12 L HA 0.700 5.039 4.340 -0.000 0.000 0.255 12 L C -1.254 175.687 176.870 0.119 0.000 1.026 12 L CA -0.868 54.001 54.840 0.049 0.000 0.842 12 L CB 2.104 44.264 42.059 0.169 0.000 1.444 12 L HN 0.607 nan 8.230 nan 0.000 0.409 13 R N 2.166 122.768 120.500 0.169 0.000 2.533 13 R HA 0.722 5.061 4.340 -0.000 0.000 0.288 13 R C -1.786 174.621 176.300 0.179 0.000 1.039 13 R CA -0.633 55.561 56.100 0.156 0.000 0.909 13 R CB 1.748 32.104 30.300 0.093 0.000 1.195 13 R HN 1.009 nan 8.270 nan 0.000 0.438 14 M N 3.754 123.489 119.600 0.225 0.000 2.294 14 M HA 0.424 4.904 4.480 -0.000 0.000 0.335 14 M C -1.360 174.970 176.300 0.050 0.000 1.079 14 M CA -0.256 55.144 55.300 0.166 0.000 0.982 14 M CB 1.757 34.522 32.600 0.276 0.000 1.651 14 M HN 0.638 nan 8.290 nan 0.000 0.437 15 E N 3.040 123.208 120.200 -0.054 0.000 2.210 15 E HA 0.769 5.119 4.350 -0.000 0.000 0.266 15 E C -0.623 175.804 176.600 -0.289 0.000 0.883 15 E CA -0.736 55.565 56.400 -0.165 0.000 0.761 15 E CB 2.456 32.103 29.700 -0.088 0.000 1.156 15 E HN 0.962 nan 8.360 nan 0.000 0.412 16 G N 0.860 109.297 108.800 -0.603 0.000 2.561 16 G HA2 0.732 4.692 3.960 -0.000 0.000 0.310 16 G HA3 0.732 4.692 3.960 -0.000 0.000 0.310 16 G C -1.772 172.788 174.900 -0.566 0.000 1.292 16 G CA -0.105 44.667 45.100 -0.547 0.000 0.811 16 G HN 0.603 nan 8.290 nan 0.000 0.482 17 A N -1.501 121.266 122.820 -0.089 0.000 2.589 17 A HA 0.759 5.079 4.320 -0.000 0.000 0.296 17 A C -1.756 176.049 177.584 0.370 0.000 1.062 17 A CA -0.439 51.735 52.037 0.229 0.000 0.686 17 A CB 1.842 20.909 19.000 0.110 0.000 1.282 17 A HN 1.623 nan 8.150 nan 0.000 0.404 18 V N 2.477 122.585 119.914 0.324 0.000 2.525 18 V HA 0.414 4.534 4.120 -0.000 0.000 0.299 18 V C -0.199 175.945 176.094 0.084 0.000 1.034 18 V CA -0.520 61.839 62.300 0.099 0.000 0.863 18 V CB 1.336 32.897 31.823 -0.437 0.000 0.999 18 V HN 1.021 nan 8.190 nan 0.000 0.423 19 N N 3.977 122.719 118.700 0.071 0.000 2.735 19 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 19 N C 1.152 176.562 175.510 -0.167 0.000 1.083 19 N CA 1.836 54.875 53.050 -0.019 0.000 0.703 19 N CB -1.133 37.352 38.487 -0.004 0.000 1.005 19 N HN 1.551 nan 8.380 nan 0.000 0.550 20 G N -1.832 106.925 108.800 -0.072 0.000 2.179 20 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.260 20 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.260 20 G C -0.162 174.745 174.900 0.012 0.000 0.977 20 G CA 0.618 45.673 45.100 -0.074 0.000 0.641 20 G HN 0.755 nan 8.290 nan 0.000 0.533 21 H N 1.911 121.074 119.070 0.154 0.000 2.556 21 H HA 0.428 4.984 4.556 -0.000 0.000 0.310 21 H C -2.048 173.447 175.328 0.277 0.000 1.057 21 H CA -1.766 54.394 56.048 0.187 0.000 1.264 21 H CB 1.915 31.790 29.762 0.190 0.000 1.404 21 H HN 0.215 nan 8.280 nan 0.000 0.462 22 P HA 0.098 nan 4.420 nan 0.000 0.274 22 P C -0.878 176.648 177.300 0.376 0.000 1.237 22 P CA -0.117 63.128 63.100 0.243 0.000 0.793 22 P CB 1.105 32.874 31.700 0.116 0.000 0.977 23 F N -2.463 117.577 119.950 0.149 0.000 2.773 23 F HA 0.785 5.312 4.527 -0.000 0.000 0.314 23 F C -2.162 173.710 175.800 0.121 0.000 1.160 23 F CA -1.368 56.714 58.000 0.137 0.000 0.920 23 F CB 0.737 39.844 39.000 0.179 0.000 1.323 23 F HN 0.527 nan 8.300 nan 0.000 0.457 24 A N 1.794 124.771 122.820 0.261 0.000 2.488 24 A HA 0.849 5.168 4.320 -0.000 0.000 0.298 24 A C -1.769 175.979 177.584 0.272 0.000 1.044 24 A CA -0.659 51.471 52.037 0.156 0.000 0.693 24 A CB 1.357 20.406 19.000 0.082 0.000 1.272 24 A HN 0.844 nan 8.150 nan 0.000 0.402 25 I N 1.189 121.932 120.570 0.289 0.000 2.582 25 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 25 I C -0.436 175.810 176.117 0.215 0.000 1.066 25 I CA -0.337 61.135 61.300 0.287 0.000 1.053 25 I CB 2.521 40.787 38.000 0.444 0.000 1.241 25 I HN 0.734 nan 8.210 nan 0.000 0.421 26 E N 2.954 123.227 120.200 0.121 0.000 2.256 26 E HA 0.765 5.115 4.350 -0.000 0.000 0.267 26 E C -0.598 176.003 176.600 0.003 0.000 0.892 26 E CA -0.858 55.587 56.400 0.076 0.000 0.775 26 E CB 2.909 32.643 29.700 0.056 0.000 1.207 26 E HN 0.778 nan 8.360 nan 0.000 0.420 27 G N 0.102 108.892 108.800 -0.016 0.000 2.690 27 G HA2 0.569 4.528 3.960 -0.000 0.000 0.293 27 G HA3 0.569 4.528 3.960 -0.000 0.000 0.293 27 G C -1.191 173.671 174.900 -0.063 0.000 1.399 27 G CA -0.645 44.411 45.100 -0.073 0.000 0.890 27 G HN 0.383 nan 8.290 nan 0.000 0.485 28 V N -1.317 118.554 119.914 -0.071 0.000 2.789 28 V HA 1.058 5.178 4.120 -0.000 0.000 0.311 28 V C 0.204 176.251 176.094 -0.079 0.000 1.073 28 V CA 0.059 62.318 62.300 -0.068 0.000 0.921 28 V CB 1.356 33.150 31.823 -0.049 0.000 1.009 28 V HN 1.769 nan 8.190 nan 0.000 0.426 29 G N 2.751 111.503 108.800 -0.081 0.000 2.682 29 G HA2 0.839 4.799 3.960 -0.000 0.000 0.303 29 G HA3 0.839 4.799 3.960 -0.000 0.000 0.303 29 G C -1.410 173.446 174.900 -0.074 0.000 1.341 29 G CA -0.323 44.720 45.100 -0.096 0.000 0.784 29 G HN 1.870 nan 8.290 nan 0.000 0.497 30 L N -2.863 118.295 121.223 -0.108 0.000 2.518 30 L HA 0.992 5.332 4.340 -0.000 0.000 0.257 30 L C -0.284 176.504 176.870 -0.137 0.000 0.980 30 L CA -0.750 54.056 54.840 -0.056 0.000 0.837 30 L CB 1.847 43.889 42.059 -0.028 0.000 1.410 30 L HN 1.392 nan 8.230 nan 0.000 0.410 31 G N 0.879 109.673 108.800 -0.010 0.000 2.649 31 G HA2 0.538 4.497 3.960 -0.000 0.000 0.290 31 G HA3 0.538 4.497 3.960 -0.000 0.000 0.290 31 G C -1.988 173.092 174.900 0.299 0.000 1.426 31 G CA -0.886 44.198 45.100 -0.027 0.000 0.794 31 G HN 0.573 nan 8.290 nan 0.000 0.483 32 K N 1.547 122.126 120.400 0.298 0.000 2.530 32 K HA 0.304 4.623 4.320 -0.000 0.000 0.230 32 K C -2.017 174.751 176.600 0.280 0.000 1.002 32 K CA -1.657 54.786 56.287 0.260 0.000 1.014 32 K CB 2.850 35.460 32.500 0.182 0.000 1.286 32 K HN 0.071 nan 8.250 nan 0.000 0.480 33 P HA -0.192 nan 4.420 nan 0.000 0.216 33 P C 0.483 177.665 177.300 -0.196 0.000 1.154 33 P CA 1.448 64.413 63.100 -0.225 0.000 0.865 33 P CB 0.114 31.431 31.700 -0.639 0.000 0.789 34 F N -0.833 119.202 119.950 0.141 0.000 2.558 34 F HA 0.001 4.527 4.527 -0.001 0.000 0.298 34 F C 2.027 177.912 175.800 0.142 0.000 1.119 34 F CA 0.767 58.845 58.000 0.131 0.000 1.451 34 F CB -0.496 38.564 39.000 0.100 0.000 1.091 34 F HN -0.028 nan 8.300 nan 0.000 0.563 35 E N -0.294 120.075 120.200 0.280 0.000 2.452 35 E HA 0.142 4.491 4.350 -0.000 0.000 0.197 35 E C 1.530 178.277 176.600 0.244 0.000 1.022 35 E CA 0.384 56.922 56.400 0.229 0.000 0.890 35 E CB 0.263 30.068 29.700 0.175 0.000 0.918 35 E HN 0.334 nan 8.360 nan 0.000 0.496 36 G N 2.516 111.468 108.800 0.254 0.000 2.221 36 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.265 36 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.265 36 G C -0.168 174.924 174.900 0.321 0.000 1.041 36 G CA 0.587 45.856 45.100 0.280 0.000 0.807 36 G HN 0.117 nan 8.290 nan 0.000 0.502 37 K N -0.192 120.357 120.400 0.248 0.000 2.371 37 K HA 0.646 4.966 4.320 -0.000 0.000 0.251 37 K C 0.089 176.695 176.600 0.010 0.000 0.934 37 K CA -0.741 55.628 56.287 0.136 0.000 0.798 37 K CB 1.849 34.378 32.500 0.048 0.000 1.204 37 K HN 0.578 nan 8.250 nan 0.000 0.427 38 Q N -0.448 119.283 119.800 -0.116 0.000 2.482 38 Q HA 0.636 4.976 4.340 -0.000 0.000 0.286 38 Q C -1.461 174.338 176.000 -0.334 0.000 1.007 38 Q CA -1.065 54.525 55.803 -0.355 0.000 0.801 38 Q CB 2.113 30.398 28.738 -0.756 0.000 1.455 38 Q HN 0.595 nan 8.270 nan 0.000 0.398 39 S N 0.952 116.408 115.700 -0.408 0.000 2.537 39 S HA 0.861 5.331 4.470 -0.000 0.000 0.270 39 S C -0.664 173.748 174.600 -0.314 0.000 1.142 39 S CA -0.791 57.077 58.200 -0.553 0.000 0.870 39 S CB 1.590 64.199 63.200 -0.985 0.000 1.112 39 S HN 0.951 nan 8.310 nan 0.000 0.466 40 M N 0.341 119.807 119.600 -0.223 0.000 2.644 40 M HA 0.671 5.151 4.480 -0.000 0.000 0.273 40 M C -2.361 173.885 176.300 -0.090 0.000 1.253 40 M CA -0.672 54.550 55.300 -0.131 0.000 0.852 40 M CB 2.032 34.573 32.600 -0.098 0.000 1.708 40 M HN 0.419 nan 8.290 nan 0.000 0.471 41 D N 2.716 123.065 120.400 -0.085 0.000 2.344 41 D HA 0.650 5.290 4.640 -0.000 0.000 0.239 41 D C -1.275 174.967 176.300 -0.097 0.000 1.064 41 D CA -0.164 53.794 54.000 -0.071 0.000 0.829 41 D CB 2.426 43.194 40.800 -0.053 0.000 1.129 41 D HN 0.543 nan 8.370 nan 0.000 0.506 42 L N 1.963 123.119 121.223 -0.111 0.000 2.329 42 L HA 0.463 4.803 4.340 -0.000 0.000 0.279 42 L C 0.027 176.870 176.870 -0.045 0.000 1.014 42 L CA -0.785 53.973 54.840 -0.137 0.000 0.814 42 L CB 1.671 43.581 42.059 -0.249 0.000 1.257 42 L HN 0.080 nan 8.230 nan 0.000 0.424 43 K N 2.070 122.466 120.400 -0.007 0.000 2.463 43 K HA 0.498 4.818 4.320 -0.000 0.000 0.255 43 K C -1.302 175.351 176.600 0.088 0.000 0.942 43 K CA -0.537 55.770 56.287 0.033 0.000 0.814 43 K CB 1.848 34.357 32.500 0.015 0.000 1.122 43 K HN 0.294 nan 8.250 nan 0.000 0.425 44 V N 6.410 126.393 119.914 0.115 0.000 2.439 44 V HA 0.097 4.217 4.120 -0.000 0.000 0.271 44 V C 0.743 176.904 176.094 0.111 0.000 1.040 44 V CA -0.011 62.378 62.300 0.149 0.000 1.002 44 V CB 0.993 32.901 31.823 0.142 0.000 1.000 44 V HN 0.832 nan 8.190 nan 0.000 0.477 45 K N 3.123 123.597 120.400 0.124 0.000 2.335 45 K HA 0.290 4.610 4.320 -0.000 0.000 0.195 45 K C 0.269 176.926 176.600 0.095 0.000 1.058 45 K CA 0.390 56.733 56.287 0.092 0.000 0.988 45 K CB 0.949 33.498 32.500 0.082 0.000 0.880 45 K HN 0.686 nan 8.250 nan 0.000 0.513 46 E N -0.797 119.482 120.200 0.132 0.000 2.356 46 E HA 0.369 4.719 4.350 -0.000 0.000 0.275 46 E C -0.273 176.439 176.600 0.187 0.000 0.904 46 E CA -0.305 56.172 56.400 0.130 0.000 0.757 46 E CB 2.114 31.882 29.700 0.112 0.000 1.232 46 E HN 0.187 nan 8.360 nan 0.000 0.442 47 G N 1.602 110.491 108.800 0.149 0.000 2.184 47 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.264 47 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.264 47 G C 0.449 175.402 174.900 0.089 0.000 0.975 47 G CA 0.009 45.209 45.100 0.166 0.000 0.642 47 G HN 0.730 nan 8.290 nan 0.000 0.536 48 G N 0.257 109.095 108.800 0.063 0.000 2.451 48 G HA2 0.700 4.660 3.960 -0.000 0.000 0.303 48 G HA3 0.700 4.660 3.960 -0.000 0.000 0.303 48 G C -1.280 173.619 174.900 -0.001 0.000 1.166 48 G CA -0.424 44.682 45.100 0.010 0.000 0.884 48 G HN 0.351 nan 8.290 nan 0.000 0.514 49 P HA 0.179 nan 4.420 nan 0.000 0.271 49 P C 0.033 177.258 177.300 -0.125 0.000 1.220 49 P CA -0.292 62.781 63.100 -0.045 0.000 0.768 49 P CB 1.055 32.739 31.700 -0.026 0.000 0.848 50 L N 5.714 126.792 121.223 -0.242 0.000 2.540 50 L HA 0.010 4.350 4.340 -0.000 0.000 0.276 50 L C -0.883 175.693 176.870 -0.489 0.000 1.212 50 L CA -0.996 53.508 54.840 -0.560 0.000 0.893 50 L CB -0.135 41.278 42.059 -1.077 0.000 1.138 50 L HN 0.336 nan 8.230 nan 0.000 0.491 51 P HA 0.036 nan 4.420 nan 0.000 0.257 51 P C -0.619 176.624 177.300 -0.095 0.000 1.325 51 P CA 0.275 63.292 63.100 -0.138 0.000 0.850 51 P CB -0.123 31.592 31.700 0.025 0.000 1.324 52 F N -2.239 117.592 119.950 -0.197 0.000 2.629 52 F HA 0.797 5.323 4.527 -0.001 0.000 0.316 52 F C -0.517 175.093 175.800 -0.316 0.000 1.081 52 F CA -2.464 55.372 58.000 -0.272 0.000 0.954 52 F CB 0.391 39.192 39.000 -0.332 0.000 1.337 52 F HN -0.209 nan 8.300 nan 0.000 0.474 53 A N 1.497 124.268 122.820 -0.081 0.000 2.545 53 A HA 0.053 4.372 4.320 -0.000 0.000 0.253 53 A C 0.431 177.953 177.584 -0.104 0.000 1.074 53 A CA -0.042 51.883 52.037 -0.187 0.000 0.760 53 A CB -0.913 17.972 19.000 -0.191 0.000 1.005 53 A HN 0.993 nan 8.150 nan 0.000 0.506 54 Y N 1.813 121.862 120.300 -0.417 0.000 2.315 54 Y HA -0.225 4.325 4.550 -0.001 0.000 0.288 54 Y C 1.661 177.547 175.900 -0.023 0.000 1.154 54 Y CA 2.356 60.294 58.100 -0.270 0.000 1.229 54 Y CB 0.181 38.381 38.460 -0.433 0.000 0.980 54 Y HN 0.798 nan 8.280 nan 0.000 0.540 55 D N 0.462 120.922 120.400 0.100 0.000 2.228 55 D HA -0.222 4.417 4.640 -0.000 0.000 0.203 55 D C 2.089 178.637 176.300 0.413 0.000 0.988 55 D CA 1.783 55.895 54.000 0.187 0.000 0.864 55 D CB -0.475 40.225 40.800 -0.167 0.000 0.928 55 D HN 0.685 nan 8.370 nan 0.000 0.469 56 I N -2.240 118.491 120.570 0.267 0.000 2.916 56 I HA -0.114 4.056 4.170 -0.000 0.000 0.267 56 I C 1.734 178.066 176.117 0.358 0.000 1.263 56 I CA 0.839 62.419 61.300 0.466 0.000 1.471 56 I CB -0.213 37.935 38.000 0.246 0.000 1.089 56 I HN -0.090 nan 8.210 nan 0.000 0.468 57 L N 1.044 122.294 121.223 0.044 0.000 2.408 57 L HA 0.022 4.362 4.340 -0.000 0.000 0.215 57 L C 2.826 179.687 176.870 -0.014 0.000 1.081 57 L CA 1.002 55.679 54.840 -0.272 0.000 0.840 57 L CB -0.800 40.927 42.059 -0.553 0.000 1.002 57 L HN 0.350 nan 8.230 nan 0.000 0.468 58 T N -2.412 112.352 114.554 0.350 0.000 2.685 58 T HA -0.278 4.072 4.350 -0.000 0.000 0.268 58 T C 1.835 176.753 174.700 0.363 0.000 1.034 58 T CA 2.152 64.562 62.100 0.517 0.000 1.149 58 T CB -1.080 68.148 68.868 0.599 0.000 0.860 58 T HN 0.454 nan 8.240 nan 0.000 0.449 59 T N -0.745 113.953 114.554 0.239 0.000 3.113 59 T HA 0.147 4.497 4.350 -0.000 0.000 0.263 59 T C 1.803 176.571 174.700 0.114 0.000 1.143 59 T CA 0.549 62.709 62.100 0.100 0.000 1.090 59 T CB -0.524 68.344 68.868 0.001 0.000 0.922 59 T HN 0.322 nan 8.240 nan 0.000 0.521 60 V N -0.289 119.712 119.914 0.146 0.000 2.725 60 V HA 0.260 4.379 4.120 -0.000 0.000 0.247 60 V C 1.231 177.464 176.094 0.231 0.000 1.058 60 V CA 0.313 62.765 62.300 0.253 0.000 1.080 60 V CB -0.646 31.275 31.823 0.163 0.000 0.713 60 V HN 0.440 nan 8.190 nan 0.000 0.465 66 R N 1.825 122.234 120.500 -0.152 0.000 2.357 66 R HA 0.163 4.503 4.340 -0.000 0.000 0.202 66 R C 1.363 177.403 176.300 -0.433 0.000 1.047 66 R CA 0.515 56.261 56.100 -0.590 0.000 1.034 66 R CB -0.475 28.789 30.300 -1.727 0.000 0.875 66 R HN 0.450 nan 8.270 nan 0.000 0.473 67 V N -0.255 119.539 119.914 -0.200 0.000 2.667 67 V HA -0.039 4.081 4.120 -0.000 0.000 0.252 67 V C 0.184 176.081 176.094 -0.328 0.000 1.065 67 V CA 1.098 63.271 62.300 -0.212 0.000 1.083 67 V CB -0.221 31.370 31.823 -0.386 0.000 0.692 67 V HN 0.179 nan 8.190 nan 0.000 0.468 68 F N 1.373 121.295 119.950 -0.047 0.000 2.626 68 F HA 0.619 5.146 4.527 -0.001 0.000 0.353 68 F C 0.320 176.141 175.800 0.035 0.000 1.230 68 F CA 0.358 58.360 58.000 0.003 0.000 1.298 68 F CB -0.002 39.017 39.000 0.033 0.000 1.670 68 F HN 0.135 nan 8.300 nan 0.000 0.633 69 A N 1.974 124.896 122.820 0.170 0.000 2.465 69 A HA 0.410 4.730 4.320 -0.000 0.000 0.292 69 A C -0.794 176.905 177.584 0.191 0.000 1.041 69 A CA -1.020 51.097 52.037 0.134 0.000 0.718 69 A CB 1.059 20.106 19.000 0.078 0.000 1.266 69 A HN 0.353 nan 8.150 nan 0.000 0.403 70 K N 2.681 123.157 120.400 0.126 0.000 2.278 70 K HA 0.303 4.623 4.320 -0.000 0.000 0.289 70 K C -1.506 175.149 176.600 0.091 0.000 1.080 70 K CA 0.216 56.602 56.287 0.165 0.000 0.934 70 K CB -0.038 32.558 32.500 0.159 0.000 1.093 70 K HN 0.610 nan 8.250 nan 0.000 0.459 71 Y N 4.980 125.357 120.300 0.128 0.000 2.326 71 Y HA 0.265 4.815 4.550 0.000 0.000 0.337 71 Y C -1.788 174.168 175.900 0.093 0.000 1.023 71 Y CA -2.035 56.124 58.100 0.098 0.000 1.143 71 Y CB 1.160 39.669 38.460 0.083 0.000 1.183 71 Y HN 0.630 nan 8.280 nan 0.000 0.485 72 P HA 0.132 nan 4.420 nan 0.000 0.274 72 P C 0.101 177.482 177.300 0.136 0.000 1.237 72 P CA -0.287 62.892 63.100 0.131 0.000 0.793 72 P CB 0.867 32.623 31.700 0.094 0.000 0.977 73 E N 0.448 120.704 120.200 0.094 0.000 2.265 73 E HA -0.199 4.150 4.350 -0.000 0.000 0.196 73 E C 1.093 177.726 176.600 0.055 0.000 0.996 73 E CA 1.200 57.642 56.400 0.069 0.000 0.832 73 E CB -0.436 29.291 29.700 0.045 0.000 0.756 73 E HN 0.599 nan 8.360 nan 0.000 0.491 74 N N 0.319 119.054 118.700 0.058 0.000 2.461 74 N HA 0.022 4.762 4.740 -0.000 0.000 0.188 74 N C 0.136 175.669 175.510 0.037 0.000 1.134 74 N CA 0.043 53.120 53.050 0.045 0.000 0.878 74 N CB 0.264 38.780 38.487 0.048 0.000 0.972 74 N HN 0.005 nan 8.380 nan 0.000 0.456 75 I N 1.241 121.842 120.570 0.051 0.000 2.436 75 I HA 0.233 4.403 4.170 -0.000 0.000 0.289 75 I C -0.315 175.796 176.117 -0.010 0.000 1.010 75 I CA -1.357 59.950 61.300 0.012 0.000 1.098 75 I CB 2.371 40.385 38.000 0.024 0.000 1.266 75 I HN -0.164 nan 8.210 nan 0.000 0.434 76 V N 4.659 124.513 119.914 -0.100 0.000 2.540 76 V HA -0.062 4.058 4.120 -0.000 0.000 0.297 76 V C 0.349 176.255 176.094 -0.314 0.000 1.024 76 V CA 0.392 62.603 62.300 -0.148 0.000 1.105 76 V CB 0.501 32.253 31.823 -0.118 0.000 0.938 76 V HN 0.663 nan 8.190 nan 0.000 0.482 77 D N 3.731 123.901 120.400 -0.384 0.000 2.441 77 D HA 0.084 4.724 4.640 -0.000 0.000 0.221 77 D C 0.513 176.514 176.300 -0.500 0.000 1.156 77 D CA -0.301 53.277 54.000 -0.704 0.000 0.896 77 D CB 0.616 41.106 40.800 -0.516 0.000 1.028 77 D HN 0.592 nan 8.370 nan 0.000 0.509 78 Y N 4.065 123.893 120.300 -0.786 0.000 2.224 78 Y HA -0.210 4.340 4.550 -0.000 0.000 0.289 78 Y C 1.136 176.503 175.900 -0.889 0.000 1.146 78 Y CA 1.669 59.263 58.100 -0.842 0.000 1.182 78 Y CB -0.046 37.758 38.460 -1.094 0.000 0.983 78 Y HN 0.325 nan 8.280 nan 0.000 0.524 79 F N 0.121 119.856 119.950 -0.358 0.000 2.098 79 F HA -0.055 4.472 4.527 -0.001 0.000 0.294 79 F C 2.266 177.976 175.800 -0.150 0.000 1.107 79 F CA 1.409 59.158 58.000 -0.419 0.000 1.234 79 F CB -0.829 37.943 39.000 -0.380 0.000 1.002 79 F HN -0.222 nan 8.300 nan 0.000 0.472 80 K N 0.172 120.600 120.400 0.046 0.000 2.209 80 K HA -0.178 4.141 4.320 -0.000 0.000 0.204 80 K C 1.999 178.657 176.600 0.096 0.000 1.048 80 K CA 1.241 57.605 56.287 0.128 0.000 0.940 80 K CB -0.329 32.201 32.500 0.049 0.000 0.729 80 K HN 0.416 nan 8.250 nan 0.000 0.451 81 Q N 0.214 119.963 119.800 -0.084 0.000 2.167 81 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 81 Q C 2.165 178.074 176.000 -0.153 0.000 0.970 81 Q CA 1.583 57.314 55.803 -0.121 0.000 0.855 81 Q CB 0.017 28.623 28.738 -0.220 0.000 0.911 81 Q HN 0.344 nan 8.270 nan 0.000 0.438 82 S N -0.296 115.238 115.700 -0.277 0.000 2.442 82 S HA -0.085 4.385 4.470 -0.000 0.000 0.236 82 S C 0.517 174.910 174.600 -0.345 0.000 1.007 82 S CA 0.256 58.228 58.200 -0.380 0.000 0.965 82 S CB -0.252 62.627 63.200 -0.534 0.000 0.773 82 S HN 0.103 nan 8.310 nan 0.000 0.504 83 F N 2.594 122.563 119.950 0.032 0.000 2.378 83 F HA 0.389 4.916 4.527 -0.001 0.000 0.319 83 F C -0.811 175.008 175.800 0.032 0.000 1.155 83 F CA -2.187 55.857 58.000 0.074 0.000 1.157 83 F CB 0.479 39.557 39.000 0.131 0.000 1.252 83 F HN -0.097 nan 8.300 nan 0.000 0.550 84 P HA -0.107 nan 4.420 nan 0.000 0.226 84 P C 0.651 178.091 177.300 0.233 0.000 1.153 84 P CA 1.204 64.483 63.100 0.299 0.000 0.777 84 P CB 0.220 32.014 31.700 0.156 0.000 0.794 85 E N 0.348 120.585 120.200 0.062 0.000 2.085 85 E HA 0.065 4.415 4.350 -0.000 0.000 0.194 85 E C 1.442 177.992 176.600 -0.084 0.000 0.994 85 E CA 1.537 57.931 56.400 -0.009 0.000 0.801 85 E CB -0.792 28.877 29.700 -0.052 0.000 0.743 85 E HN 0.385 nan 8.360 nan 0.000 0.453 86 G N -0.987 107.576 108.800 -0.395 0.000 2.548 86 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.208 86 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.208 86 G C -0.907 173.800 174.900 -0.321 0.000 1.308 86 G CA -0.411 44.249 45.100 -0.733 0.000 0.924 86 G HN 0.395 nan 8.290 nan 0.000 0.540 87 Y N -2.087 118.036 120.300 -0.295 0.000 2.725 87 Y HA 0.846 5.396 4.550 -0.000 0.000 0.333 87 Y C -0.136 175.790 175.900 0.044 0.000 1.242 87 Y CA -0.424 57.623 58.100 -0.088 0.000 1.059 87 Y CB 0.908 39.356 38.460 -0.021 0.000 1.306 87 Y HN 1.957 nan 8.280 nan 0.000 0.454 88 S N 1.119 116.872 115.700 0.088 0.000 2.599 88 S HA 0.841 5.311 4.470 -0.000 0.000 0.287 88 S C -1.533 173.215 174.600 0.247 0.000 1.105 88 S CA -0.611 57.553 58.200 -0.060 0.000 0.899 88 S CB 2.086 65.242 63.200 -0.074 0.000 1.100 88 S HN 1.456 nan 8.310 nan 0.000 0.482 89 W N 0.256 121.571 121.300 0.025 0.000 3.031 89 W HA 0.780 5.440 4.660 0.001 0.000 0.337 89 W C -1.576 174.879 176.519 -0.106 0.000 1.187 89 W CA -0.812 56.534 57.345 0.001 0.000 1.166 89 W CB 0.867 30.349 29.460 0.038 0.000 1.437 89 W HN 0.735 nan 8.180 nan 0.000 0.551 90 E N 1.886 122.263 120.200 0.294 0.000 2.266 90 E HA 0.596 4.946 4.350 -0.000 0.000 0.268 90 E C -1.175 175.517 176.600 0.154 0.000 0.879 90 E CA -1.052 55.438 56.400 0.151 0.000 0.762 90 E CB 3.484 33.189 29.700 0.007 0.000 1.199 90 E HN 0.390 nan 8.360 nan 0.000 0.422 91 R N 1.161 121.729 120.500 0.113 0.000 2.626 91 R HA 0.415 4.755 4.340 -0.000 0.000 0.274 91 R C -1.625 174.584 176.300 -0.151 0.000 1.031 91 R CA -0.533 55.524 56.100 -0.071 0.000 0.898 91 R CB 1.686 31.893 30.300 -0.156 0.000 1.222 91 R HN 0.665 nan 8.270 nan 0.000 0.455 92 S N 4.027 119.609 115.700 -0.196 0.000 2.478 92 S HA 0.532 5.001 4.470 -0.000 0.000 0.312 92 S C -0.351 174.097 174.600 -0.252 0.000 1.094 92 S CA -0.903 57.181 58.200 -0.193 0.000 1.081 92 S CB 1.332 64.454 63.200 -0.130 0.000 1.007 92 S HN 0.568 nan 8.310 nan 0.000 0.475 93 M N 3.969 123.404 119.600 -0.275 0.000 2.023 93 M HA 0.356 4.836 4.480 -0.000 0.000 0.325 93 M C -0.392 175.795 176.300 -0.187 0.000 0.963 93 M CA -0.446 54.669 55.300 -0.309 0.000 0.928 93 M CB 1.199 33.532 32.600 -0.445 0.000 1.429 93 M HN 0.663 nan 8.290 nan 0.000 0.404 94 N N 3.292 121.894 118.700 -0.164 0.000 2.500 94 N HA 0.220 4.960 4.740 -0.000 0.000 0.236 94 N C -1.687 173.729 175.510 -0.156 0.000 1.022 94 N CA -0.096 52.889 53.050 -0.107 0.000 0.935 94 N CB 0.443 38.891 38.487 -0.065 0.000 1.147 94 N HN 0.386 nan 8.380 nan 0.000 0.512 95 Y N 1.022 121.316 120.300 -0.010 0.000 2.304 95 Y HA 0.058 4.608 4.550 -0.000 0.000 0.327 95 Y C 1.919 177.794 175.900 -0.042 0.000 1.209 95 Y CA -0.345 57.717 58.100 -0.063 0.000 1.299 95 Y CB 0.952 39.422 38.460 0.017 0.000 1.249 95 Y HN 0.544 nan 8.280 nan 0.000 0.519 96 E N -0.055 120.193 120.200 0.079 0.000 2.267 96 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 96 E C 0.322 177.024 176.600 0.171 0.000 0.998 96 E CA 1.606 58.073 56.400 0.111 0.000 0.830 96 E CB -0.193 29.571 29.700 0.108 0.000 0.751 96 E HN 0.768 nan 8.360 nan 0.000 0.491 97 D N -0.547 120.020 120.400 0.278 0.000 2.342 97 D HA 0.125 4.765 4.640 -0.000 0.000 0.221 97 D C 1.276 177.645 176.300 0.114 0.000 1.101 97 D CA 0.389 54.517 54.000 0.214 0.000 0.837 97 D CB 0.522 41.483 40.800 0.270 0.000 0.938 97 D HN 0.354 nan 8.370 nan 0.000 0.508 98 G N -0.653 108.193 108.800 0.077 0.000 2.213 98 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.236 98 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.236 98 G C 0.704 175.526 174.900 -0.129 0.000 0.991 98 G CA -0.132 44.961 45.100 -0.013 0.000 0.629 98 G HN 0.774 nan 8.290 nan 0.000 0.517 99 G N 0.130 108.795 108.800 -0.224 0.000 2.398 99 G HA2 0.505 4.464 3.960 -0.000 0.000 0.246 99 G HA3 0.505 4.464 3.960 -0.000 0.000 0.246 99 G C -0.162 174.471 174.900 -0.445 0.000 1.289 99 G CA 0.118 44.699 45.100 -0.865 0.000 0.869 99 G HN 0.757 nan 8.290 nan 0.000 0.543 100 I N 1.041 121.338 120.570 -0.455 0.000 2.533 100 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 100 I C -0.621 175.431 176.117 -0.108 0.000 1.056 100 I CA -0.656 60.557 61.300 -0.146 0.000 1.057 100 I CB 2.392 40.313 38.000 -0.132 0.000 1.240 100 I HN 0.316 nan 8.210 nan 0.000 0.423 101 C N 4.586 123.871 119.300 -0.025 0.000 2.319 101 C HA 0.487 4.947 4.460 -0.000 0.000 0.323 101 C C -0.109 174.683 174.990 -0.329 0.000 1.277 101 C CA -0.759 58.141 59.018 -0.196 0.000 1.517 101 C CB 0.619 28.291 27.740 -0.114 0.000 2.206 101 C HN 0.602 nan 8.230 nan 0.000 0.486 102 N N 1.844 120.313 118.700 -0.384 0.000 2.400 102 N HA 0.794 5.534 4.740 -0.000 0.000 0.288 102 N C -0.497 174.789 175.510 -0.373 0.000 1.024 102 N CA 0.069 52.940 53.050 -0.299 0.000 0.894 102 N CB 1.837 40.202 38.487 -0.202 0.000 1.173 102 N HN 0.899 nan 8.380 nan 0.000 0.487 103 A N 0.587 123.271 122.820 -0.227 0.000 2.539 103 A HA 0.831 5.151 4.320 -0.000 0.000 0.296 103 A C -0.607 176.893 177.584 -0.139 0.000 1.073 103 A CA -0.636 51.310 52.037 -0.152 0.000 0.700 103 A CB 1.212 20.218 19.000 0.009 0.000 1.296 103 A HN 0.606 nan 8.150 nan 0.000 0.405 104 T N -1.131 113.219 114.554 -0.339 0.000 2.900 104 T HA 0.692 5.041 4.350 -0.000 0.000 0.303 104 T C -0.979 173.206 174.700 -0.859 0.000 1.142 104 T CA -0.710 61.057 62.100 -0.555 0.000 1.007 104 T CB 1.621 70.303 68.868 -0.310 0.000 1.156 104 T HN 0.790 nan 8.240 nan 0.000 0.490 105 N N 0.803 118.774 118.700 -1.214 0.000 2.500 105 N HA 0.331 5.071 4.740 -0.000 0.000 0.291 105 N C -2.144 172.939 175.510 -0.712 0.000 1.092 105 N CA -0.462 51.971 53.050 -1.029 0.000 0.890 105 N CB 1.790 39.393 38.487 -1.473 0.000 1.466 105 N HN 0.787 nan 8.380 nan 0.000 0.507 106 D N 4.105 124.278 120.400 -0.377 0.000 2.373 106 D HA 0.330 4.970 4.640 -0.000 0.000 0.227 106 D C -0.565 175.649 176.300 -0.144 0.000 1.091 106 D CA -0.272 53.586 54.000 -0.237 0.000 0.840 106 D CB 0.737 41.457 40.800 -0.132 0.000 1.060 106 D HN 0.379 nan 8.370 nan 0.000 0.502 107 I N 3.852 124.305 120.570 -0.194 0.000 2.321 107 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 107 I C 0.655 176.879 176.117 0.179 0.000 0.998 107 I CA -0.471 60.841 61.300 0.020 0.000 1.227 107 I CB 1.439 39.359 38.000 -0.132 0.000 1.368 107 I HN 0.375 nan 8.210 nan 0.000 0.466 108 T N 3.721 118.460 114.554 0.309 0.000 2.910 108 T HA 0.754 5.104 4.350 -0.000 0.000 0.287 108 T C -0.822 174.127 174.700 0.415 0.000 1.050 108 T CA -0.882 61.404 62.100 0.310 0.000 1.011 108 T CB 2.212 71.181 68.868 0.168 0.000 1.195 108 T HN 0.286 nan 8.240 nan 0.000 0.540 109 L N 1.127 122.536 121.223 0.309 0.000 2.409 109 L HA 0.718 5.058 4.340 -0.000 0.000 0.272 109 L C -1.761 175.143 176.870 0.056 0.000 0.980 109 L CA -0.351 54.581 54.840 0.153 0.000 0.826 109 L CB 1.911 44.066 42.059 0.159 0.000 1.268 109 L HN 0.881 nan 8.230 nan 0.000 0.407 110 D N 4.010 124.401 120.400 -0.015 0.000 2.408 110 D HA 0.599 5.239 4.640 -0.000 0.000 0.261 110 D C 0.648 176.914 176.300 -0.058 0.000 1.190 110 D CA 0.899 54.889 54.000 -0.016 0.000 0.910 110 D CB 0.877 41.677 40.800 -0.001 0.000 1.097 110 D HN 0.917 nan 8.370 nan 0.000 0.522 111 G N 4.380 113.146 108.800 -0.056 0.000 2.595 111 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.297 111 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.297 111 G C 0.533 175.356 174.900 -0.128 0.000 1.181 111 G CA 0.522 45.581 45.100 -0.068 0.000 0.963 111 G HN 0.610 nan 8.290 nan 0.000 0.541 112 D N 0.174 120.494 120.400 -0.133 0.000 2.424 112 D HA 0.350 4.990 4.640 -0.000 0.000 0.220 112 D C 0.355 176.509 176.300 -0.243 0.000 1.150 112 D CA 0.506 54.394 54.000 -0.187 0.000 0.831 112 D CB -0.245 40.495 40.800 -0.100 0.000 0.981 112 D HN 0.675 nan 8.370 nan 0.000 0.500 113 C N 1.344 120.504 119.300 -0.232 0.000 2.340 113 C HA 0.501 4.961 4.460 -0.000 0.000 0.323 113 C C -0.725 174.156 174.990 -0.182 0.000 1.260 113 C CA -0.756 58.156 59.018 -0.177 0.000 1.464 113 C CB -0.835 26.860 27.740 -0.076 0.000 2.156 113 C HN 0.238 nan 8.230 nan 0.000 0.476 114 Y N 6.080 126.379 120.300 -0.002 0.000 2.377 114 Y HA 0.469 5.019 4.550 -0.000 0.000 0.330 114 Y C 0.823 176.710 175.900 -0.020 0.000 1.108 114 Y CA -0.341 57.794 58.100 0.059 0.000 1.308 114 Y CB 0.459 39.043 38.460 0.207 0.000 1.216 114 Y HN 0.404 nan 8.280 nan 0.000 0.518 115 I N 4.906 125.626 120.570 0.250 0.000 2.362 115 I HA 0.181 4.351 4.170 -0.000 0.000 0.289 115 I C -0.861 175.458 176.117 0.336 0.000 0.994 115 I CA -1.412 59.977 61.300 0.147 0.000 1.158 115 I CB 0.555 38.625 38.000 0.116 0.000 1.315 115 I HN 0.436 nan 8.210 nan 0.000 0.451 116 Y N 3.532 123.904 120.300 0.119 0.000 2.360 116 Y HA 0.437 4.987 4.550 -0.000 0.000 0.337 116 Y C 0.547 176.466 175.900 0.032 0.000 1.039 116 Y CA -1.722 56.420 58.100 0.070 0.000 1.109 116 Y CB 1.210 39.736 38.460 0.111 0.000 1.201 116 Y HN 0.517 nan 8.280 nan 0.000 0.458 117 E N 4.112 124.389 120.200 0.128 0.000 2.141 117 E HA 0.520 4.870 4.350 -0.000 0.000 0.259 117 E C -1.404 175.173 176.600 -0.037 0.000 0.883 117 E CA -0.220 56.205 56.400 0.042 0.000 0.744 117 E CB 0.558 30.259 29.700 0.002 0.000 1.150 117 E HN 0.638 nan 8.360 nan 0.000 0.420 118 I N 3.311 123.880 120.570 -0.002 0.000 2.493 118 I HA 0.470 4.640 4.170 -0.000 0.000 0.298 118 I C -0.180 175.900 176.117 -0.062 0.000 0.998 118 I CA -0.979 60.278 61.300 -0.072 0.000 1.137 118 I CB 1.724 39.726 38.000 0.003 0.000 1.310 118 I HN 0.331 nan 8.210 nan 0.000 0.445 119 R N 5.167 125.606 120.500 -0.102 0.000 2.561 119 R HA 0.570 4.909 4.340 -0.000 0.000 0.297 119 R C -2.047 174.247 176.300 -0.010 0.000 0.969 119 R CA -0.531 55.526 56.100 -0.071 0.000 0.879 119 R CB 1.197 31.436 30.300 -0.103 0.000 1.178 119 R HN 0.472 nan 8.270 nan 0.000 0.445 120 F N 3.580 123.441 119.950 -0.148 0.000 2.562 120 F HA 0.507 5.034 4.527 -0.001 0.000 0.319 120 F C -1.435 174.325 175.800 -0.066 0.000 1.154 120 F CA -0.605 57.343 58.000 -0.086 0.000 0.931 120 F CB 1.926 40.911 39.000 -0.024 0.000 1.198 120 F HN 0.529 nan 8.300 nan 0.000 0.444 121 D N 4.743 124.938 120.400 -0.342 0.000 2.575 121 D HA 0.373 5.013 4.640 -0.000 0.000 0.250 121 D C -0.571 175.590 176.300 -0.231 0.000 1.279 121 D CA -0.349 53.556 54.000 -0.157 0.000 0.925 121 D CB 2.087 42.817 40.800 -0.116 0.000 1.261 121 D HN 0.765 nan 8.370 nan 0.000 0.567 122 G N 0.541 109.334 108.800 -0.012 0.000 2.452 122 G HA2 0.640 4.599 3.960 -0.000 0.000 0.324 122 G HA3 0.640 4.599 3.960 -0.000 0.000 0.324 122 G C -0.141 174.818 174.900 0.098 0.000 1.214 122 G CA -0.584 44.573 45.100 0.095 0.000 0.947 122 G HN 0.322 nan 8.290 nan 0.000 0.478 123 V N -0.454 119.437 119.914 -0.040 0.000 3.160 123 V HA 0.700 4.820 4.120 -0.000 0.000 0.310 123 V C 0.250 176.212 176.094 -0.220 0.000 1.181 123 V CA -1.173 61.085 62.300 -0.069 0.000 1.047 123 V CB 1.835 33.613 31.823 -0.075 0.000 1.068 123 V HN 0.737 nan 8.190 nan 0.000 0.441 124 N N -0.632 117.994 118.700 -0.124 0.000 2.741 124 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 124 N C -0.768 174.640 175.510 -0.170 0.000 1.115 124 N CA 1.155 54.123 53.050 -0.137 0.000 0.724 124 N CB -1.546 36.853 38.487 -0.148 0.000 1.090 124 N HN 0.736 nan 8.380 nan 0.000 0.558 125 F N 1.198 121.140 119.950 -0.014 0.000 2.445 125 F HA 0.293 4.820 4.527 -0.001 0.000 0.359 125 F C -1.384 174.406 175.800 -0.016 0.000 1.101 125 F CA -1.877 56.112 58.000 -0.019 0.000 1.177 125 F CB 0.471 39.438 39.000 -0.055 0.000 1.110 125 F HN -0.157 nan 8.300 nan 0.000 0.522 126 P HA 0.030 nan 4.420 nan 0.000 0.265 126 P C 0.129 177.473 177.300 0.073 0.000 1.193 126 P CA 0.188 63.340 63.100 0.087 0.000 0.765 126 P CB 0.924 32.663 31.700 0.065 0.000 0.823 127 A N 4.069 126.920 122.820 0.051 0.000 1.978 127 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 127 A C 1.520 179.112 177.584 0.014 0.000 1.170 127 A CA 1.725 53.785 52.037 0.038 0.000 0.636 127 A CB -0.897 18.123 19.000 0.034 0.000 0.810 127 A HN 0.707 nan 8.150 nan 0.000 0.448 128 N N 0.008 118.711 118.700 0.006 0.000 2.270 128 N HA 0.129 4.869 4.740 -0.000 0.000 0.198 128 N C 0.714 176.201 175.510 -0.038 0.000 1.117 128 N CA 0.623 53.665 53.050 -0.014 0.000 0.845 128 N CB -0.357 38.125 38.487 -0.008 0.000 0.980 128 N HN 0.254 nan 8.380 nan 0.000 0.486 129 G N 1.731 110.508 108.800 -0.038 0.000 2.599 129 G HA2 0.239 4.199 3.960 -0.000 0.000 0.264 129 G HA3 0.239 4.199 3.960 -0.000 0.000 0.264 129 G C -1.289 173.503 174.900 -0.180 0.000 1.200 129 G CA -1.029 44.013 45.100 -0.097 0.000 0.896 129 G HN -0.012 nan 8.290 nan 0.000 0.536 130 P HA -0.084 nan 4.420 nan 0.000 0.222 130 P C 1.778 178.890 177.300 -0.314 0.000 1.147 130 P CA 0.565 63.453 63.100 -0.354 0.000 0.790 130 P CB 0.224 31.592 31.700 -0.554 0.000 0.780 131 V N -0.003 119.709 119.914 -0.338 0.000 2.302 131 V HA -0.156 3.964 4.120 -0.000 0.000 0.243 131 V C 2.618 178.571 176.094 -0.236 0.000 1.036 131 V CA 1.636 63.729 62.300 -0.345 0.000 1.020 131 V CB -1.052 30.383 31.823 -0.647 0.000 0.657 131 V HN 0.004 nan 8.190 nan 0.000 0.453 132 M N -0.406 119.094 119.600 -0.166 0.000 2.374 132 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 132 M C 1.873 178.135 176.300 -0.063 0.000 1.067 132 M CA 1.271 56.531 55.300 -0.067 0.000 1.103 132 M CB -1.101 31.497 32.600 -0.005 0.000 1.402 132 M HN 0.416 nan 8.290 nan 0.000 0.444 133 Q N 0.212 119.956 119.800 -0.093 0.000 2.319 133 Q HA 0.093 4.433 4.340 -0.000 0.000 0.202 133 Q C -0.308 175.631 176.000 -0.101 0.000 0.896 133 Q CA -0.172 55.581 55.803 -0.083 0.000 0.942 133 Q CB 0.331 29.022 28.738 -0.078 0.000 1.083 133 Q HN 0.384 nan 8.270 nan 0.000 0.510 134 K N 0.769 121.088 120.400 -0.135 0.000 3.419 134 K HA -0.219 4.101 4.320 -0.000 0.000 0.272 134 K C -0.111 176.407 176.600 -0.136 0.000 0.973 134 K CA 0.408 56.600 56.287 -0.158 0.000 0.749 134 K CB -0.898 31.510 32.500 -0.153 0.000 1.403 134 K HN 0.251 nan 8.250 nan 0.000 0.456 135 R N 0.487 120.897 120.500 -0.150 0.000 2.552 135 R HA 0.022 4.361 4.340 -0.000 0.000 0.314 135 R C 0.468 176.686 176.300 -0.136 0.000 1.041 135 R CA 0.315 56.338 56.100 -0.128 0.000 1.076 135 R CB 0.598 30.822 30.300 -0.128 0.000 1.290 135 R HN 0.409 nan 8.270 nan 0.000 0.563 136 T N -3.501 110.962 114.554 -0.152 0.000 2.928 136 T HA 0.336 4.686 4.350 -0.000 0.000 0.284 136 T C 1.124 175.758 174.700 -0.111 0.000 1.008 136 T CA -0.787 61.224 62.100 -0.148 0.000 1.057 136 T CB 2.196 70.950 68.868 -0.192 0.000 1.018 136 T HN -0.210 nan 8.240 nan 0.000 0.493 137 V N 1.406 121.266 119.914 -0.090 0.000 2.599 137 V HA 0.357 4.477 4.120 -0.000 0.000 0.237 137 V C 0.602 176.690 176.094 -0.009 0.000 1.081 137 V CA 1.028 63.308 62.300 -0.033 0.000 1.107 137 V CB -0.545 31.266 31.823 -0.021 0.000 0.808 137 V HN 1.161 nan 8.190 nan 0.000 0.486 138 K N -1.789 118.596 120.400 -0.024 0.000 2.711 138 K HA 0.221 4.541 4.320 -0.000 0.000 0.294 138 K C -2.134 174.492 176.600 0.044 0.000 1.037 138 K CA -0.850 55.460 56.287 0.038 0.000 0.858 138 K CB 0.616 33.205 32.500 0.148 0.000 1.521 138 K HN 0.027 nan 8.250 nan 0.000 0.386 139 W N 1.768 123.177 121.300 0.182 0.000 2.261 139 W HA 0.248 4.907 4.660 -0.001 0.000 0.323 139 W C 0.445 177.068 176.519 0.174 0.000 1.243 139 W CA -0.213 57.234 57.345 0.169 0.000 1.210 139 W CB 0.892 30.443 29.460 0.152 0.000 1.149 139 W HN 0.321 nan 8.180 nan 0.000 0.562 140 E N 2.771 123.216 120.200 0.408 0.000 2.349 140 E HA 0.213 4.563 4.350 -0.000 0.000 0.262 140 E C -1.981 174.710 176.600 0.151 0.000 1.088 140 E CA -1.652 54.888 56.400 0.232 0.000 0.899 140 E CB -0.062 29.733 29.700 0.159 0.000 1.044 140 E HN 0.009 nan 8.360 nan 0.000 0.420 141 P HA 0.002 nan 4.420 nan 0.000 0.271 141 P C -0.613 176.671 177.300 -0.027 0.000 1.233 141 P CA 0.205 63.239 63.100 -0.110 0.000 0.789 141 P CB 0.619 32.110 31.700 -0.349 0.000 0.951 142 S N -1.017 114.689 115.700 0.008 0.000 2.671 142 S HA 0.696 5.166 4.470 -0.000 0.000 0.277 142 S C -1.180 173.455 174.600 0.059 0.000 1.165 142 S CA -0.662 57.535 58.200 -0.004 0.000 0.822 142 S CB 1.233 64.381 63.200 -0.086 0.000 1.150 142 S HN 0.229 nan 8.310 nan 0.000 0.479 143 T N 1.358 115.940 114.554 0.048 0.000 2.864 143 T HA 0.460 4.810 4.350 -0.000 0.000 0.299 143 T C -0.897 173.868 174.700 0.108 0.000 1.011 143 T CA -0.433 61.727 62.100 0.100 0.000 0.975 143 T CB 1.141 70.055 68.868 0.077 0.000 0.962 143 T HN 0.702 nan 8.240 nan 0.000 0.448 144 E N 2.584 122.872 120.200 0.146 0.000 2.283 144 E HA 0.334 4.684 4.350 -0.000 0.000 0.278 144 E C -0.776 175.844 176.600 0.034 0.000 1.027 144 E CA -0.801 55.656 56.400 0.096 0.000 0.843 144 E CB 0.554 30.365 29.700 0.185 0.000 1.062 144 E HN 0.153 nan 8.360 nan 0.000 0.401 145 K N 3.678 124.078 120.400 0.000 0.000 2.263 145 K HA 0.346 4.666 4.320 -0.000 0.000 0.272 145 K C -1.152 175.280 176.600 -0.280 0.000 1.033 145 K CA -0.384 55.806 56.287 -0.162 0.000 0.884 145 K CB 0.961 33.477 32.500 0.027 0.000 1.107 145 K HN 0.339 nan 8.250 nan 0.000 0.460 146 L N 4.844 125.676 121.223 -0.652 0.000 2.317 146 L HA 0.580 4.919 4.340 -0.000 0.000 0.281 146 L C -0.888 175.650 176.870 -0.553 0.000 1.024 146 L CA -0.801 53.695 54.840 -0.573 0.000 0.810 146 L CB 0.655 42.270 42.059 -0.740 0.000 1.240 146 L HN 0.559 nan 8.230 nan 0.000 0.427 147 Y N 0.937 121.001 120.300 -0.394 0.000 2.552 147 Y HA 0.728 5.278 4.550 -0.000 0.000 0.337 147 Y C -0.655 175.173 175.900 -0.120 0.000 1.094 147 Y CA -1.941 56.031 58.100 -0.214 0.000 1.028 147 Y CB 0.765 39.191 38.460 -0.056 0.000 1.321 147 Y HN 0.381 nan 8.280 nan 0.000 0.456 148 V N 1.310 121.215 119.914 -0.016 0.000 2.686 148 V HA 0.888 5.008 4.120 -0.000 0.000 0.295 148 V C -0.412 175.689 176.094 0.010 0.000 1.057 148 V CA -0.511 61.733 62.300 -0.093 0.000 1.012 148 V CB 1.451 33.235 31.823 -0.065 0.000 1.006 148 V HN 1.080 nan 8.190 nan 0.000 0.477 149 R N 2.648 123.119 120.500 -0.049 0.000 2.515 149 R HA 0.409 4.749 4.340 -0.000 0.000 0.278 149 R C -0.740 175.552 176.300 -0.014 0.000 1.107 149 R CA 0.131 56.240 56.100 0.015 0.000 0.945 149 R CB 0.959 31.283 30.300 0.039 0.000 1.219 149 R HN 0.916 nan 8.270 nan 0.000 0.434 150 D N 3.736 124.140 120.400 0.007 0.000 2.751 150 D HA -0.182 4.458 4.640 -0.000 0.000 0.233 150 D C 0.713 177.012 176.300 -0.001 0.000 1.149 150 D CA 2.228 56.230 54.000 0.003 0.000 0.682 150 D CB -1.093 39.707 40.800 0.001 0.000 1.068 150 D HN 1.118 nan 8.370 nan 0.000 0.429 151 G N -2.327 106.472 108.800 -0.002 0.000 2.212 151 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.266 151 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.266 151 G C 0.503 175.409 174.900 0.010 0.000 0.978 151 G CA 1.242 46.346 45.100 0.007 0.000 0.632 151 G HN 1.266 nan 8.290 nan 0.000 0.537 152 V N -2.544 117.352 119.914 -0.029 0.000 3.166 152 V HA 0.930 5.050 4.120 -0.000 0.000 0.317 152 V C 0.150 176.105 176.094 -0.230 0.000 1.136 152 V CA -1.392 60.870 62.300 -0.063 0.000 1.035 152 V CB 1.979 33.798 31.823 -0.007 0.000 1.110 152 V HN 0.749 nan 8.190 nan 0.000 0.450 153 L N 1.992 122.976 121.223 -0.398 0.000 2.295 153 L HA 0.672 5.012 4.340 -0.000 0.000 0.285 153 L C -0.191 176.532 176.870 -0.244 0.000 1.035 153 L CA -0.127 54.432 54.840 -0.468 0.000 0.806 153 L CB 1.097 42.608 42.059 -0.914 0.000 1.214 153 L HN 0.745 nan 8.230 nan 0.000 0.426 154 K N 3.457 123.593 120.400 -0.441 0.000 2.208 154 K HA 0.818 5.138 4.320 -0.000 0.000 0.247 154 K C -0.486 175.863 176.600 -0.419 0.000 0.953 154 K CA -0.668 55.298 56.287 -0.535 0.000 0.837 154 K CB 1.981 33.869 32.500 -1.021 0.000 1.131 154 K HN 0.790 nan 8.250 nan 0.000 0.431 155 G N 1.954 110.638 108.800 -0.192 0.000 2.744 155 G HA2 0.403 4.363 3.960 -0.000 0.000 0.286 155 G HA3 0.403 4.363 3.960 -0.000 0.000 0.286 155 G C -1.357 173.538 174.900 -0.009 0.000 1.497 155 G CA -0.468 44.627 45.100 -0.008 0.000 1.070 155 G HN 0.329 nan 8.290 nan 0.000 0.539 156 D N 0.597 121.035 120.400 0.064 0.000 2.350 156 D HA 0.658 5.298 4.640 -0.000 0.000 0.245 156 D C -0.293 176.031 176.300 0.039 0.000 1.036 156 D CA -0.253 53.794 54.000 0.078 0.000 0.848 156 D CB 2.602 43.491 40.800 0.148 0.000 1.307 156 D HN 0.292 nan 8.370 nan 0.000 0.469 157 V N 1.104 121.015 119.914 -0.005 0.000 2.808 157 V HA 0.388 4.507 4.120 -0.000 0.000 0.308 157 V C -0.386 175.602 176.094 -0.176 0.000 1.099 157 V CA -1.093 61.142 62.300 -0.109 0.000 0.920 157 V CB 2.003 33.664 31.823 -0.269 0.000 1.014 157 V HN 0.366 nan 8.190 nan 0.000 0.425 158 N N 4.109 122.722 118.700 -0.144 0.000 2.437 158 N HA 0.510 5.249 4.740 -0.000 0.000 0.243 158 N C -0.527 174.861 175.510 -0.203 0.000 1.041 158 N CA -0.480 52.488 53.050 -0.136 0.000 0.940 158 N CB 0.573 39.018 38.487 -0.069 0.000 1.133 158 N HN 0.529 nan 8.380 nan 0.000 0.506 159 M N 1.794 121.216 119.600 -0.296 0.000 2.528 159 M HA 0.625 5.105 4.480 -0.000 0.000 0.318 159 M C -0.316 176.033 176.300 0.082 0.000 1.195 159 M CA -0.781 54.363 55.300 -0.260 0.000 1.000 159 M CB 1.552 33.665 32.600 -0.811 0.000 1.615 159 M HN 0.404 nan 8.290 nan 0.000 0.469 160 A N 2.787 125.787 122.820 0.300 0.000 2.459 160 A HA 0.746 5.066 4.320 -0.000 0.000 0.296 160 A C -1.432 176.379 177.584 0.378 0.000 1.039 160 A CA -0.651 51.570 52.037 0.307 0.000 0.698 160 A CB 1.277 20.374 19.000 0.162 0.000 1.261 160 A HN 0.809 nan 8.150 nan 0.000 0.405 161 L N 1.950 123.281 121.223 0.181 0.000 2.275 161 L HA 0.464 4.804 4.340 -0.000 0.000 0.288 161 L C 0.882 177.788 176.870 0.060 0.000 1.046 161 L CA -0.463 54.344 54.840 -0.054 0.000 0.805 161 L CB 1.862 43.768 42.059 -0.254 0.000 1.193 161 L HN 0.755 nan 8.230 nan 0.000 0.426 162 S N 3.982 119.674 115.700 -0.013 0.000 2.549 162 S HA 0.473 4.943 4.470 -0.000 0.000 0.279 162 S C -0.282 174.214 174.600 -0.175 0.000 1.321 162 S CA -0.494 57.569 58.200 -0.230 0.000 1.054 162 S CB 0.266 63.401 63.200 -0.108 0.000 0.899 162 S HN 0.385 nan 8.310 nan 0.000 0.497 163 L N 3.592 124.688 121.223 -0.212 0.000 2.334 163 L HA 0.489 4.829 4.340 -0.000 0.000 0.272 163 L C 0.520 177.325 176.870 -0.108 0.000 1.020 163 L CA -0.857 53.903 54.840 -0.133 0.000 0.812 163 L CB 1.142 43.135 42.059 -0.110 0.000 1.264 163 L HN 0.648 nan 8.230 nan 0.000 0.439 164 E N 1.011 121.160 120.200 -0.085 0.000 2.417 164 E HA 0.172 4.522 4.350 -0.000 0.000 0.261 164 E C 0.780 177.348 176.600 -0.053 0.000 1.000 164 E CA 0.937 57.301 56.400 -0.059 0.000 0.919 164 E CB 0.491 30.161 29.700 -0.050 0.000 0.955 164 E HN 0.864 nan 8.360 nan 0.000 0.455 165 G N 2.403 111.179 108.800 -0.041 0.000 2.195 165 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.246 165 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.246 165 G C 0.501 175.380 174.900 -0.034 0.000 0.984 165 G CA -0.138 44.943 45.100 -0.032 0.000 0.633 165 G HN 1.231 nan 8.290 nan 0.000 0.525 166 G N -1.752 107.014 108.800 -0.057 0.000 2.515 166 G HA2 0.581 4.541 3.960 -0.000 0.000 0.686 166 G HA3 0.581 4.541 3.960 -0.000 0.000 0.686 166 G C 0.904 175.753 174.900 -0.085 0.000 1.274 166 G CA 1.042 46.104 45.100 -0.064 0.000 0.874 166 G HN 2.633 nan 8.290 nan 0.000 0.631 167 G N -0.616 108.129 108.800 -0.091 0.000 2.712 167 G HA2 0.434 4.393 3.960 -0.000 0.000 0.683 167 G HA3 0.434 4.393 3.960 -0.000 0.000 0.683 167 G C -0.647 174.112 174.900 -0.236 0.000 1.320 167 G CA 0.548 45.623 45.100 -0.042 0.000 0.847 167 G HN 2.029 nan 8.290 nan 0.000 0.553 168 H N -1.553 117.564 119.070 0.079 0.000 2.865 168 H HA 0.668 5.224 4.556 -0.000 0.000 0.372 168 H C -1.096 174.349 175.328 0.194 0.000 1.173 168 H CA -0.445 55.670 56.048 0.113 0.000 1.147 168 H CB 1.949 31.767 29.762 0.092 0.000 1.805 168 H HN 0.770 nan 8.280 nan 0.000 0.553 169 Y N 1.955 122.354 120.300 0.165 0.000 2.363 169 Y HA 0.391 4.941 4.550 -0.000 0.000 0.325 169 Y C -0.899 175.133 175.900 0.220 0.000 0.984 169 Y CA -1.016 57.177 58.100 0.155 0.000 1.248 169 Y CB 0.538 39.056 38.460 0.095 0.000 1.116 169 Y HN 0.490 nan 8.280 nan 0.000 0.470 170 R N 3.947 124.469 120.500 0.037 0.000 2.490 170 R HA 0.498 4.837 4.340 -0.000 0.000 0.278 170 R C -1.002 175.204 176.300 -0.157 0.000 1.069 170 R CA -0.242 55.843 56.100 -0.024 0.000 1.080 170 R CB 1.206 31.516 30.300 0.017 0.000 1.030 170 R HN 0.773 nan 8.270 nan 0.000 0.491 171 C N 2.174 121.409 119.300 -0.108 0.000 2.782 171 C HA 0.338 4.798 4.460 -0.000 0.000 0.328 171 C C -1.487 173.429 174.990 -0.122 0.000 1.145 171 C CA -0.716 58.160 59.018 -0.236 0.000 1.358 171 C CB 1.504 28.993 27.740 -0.419 0.000 1.841 171 C HN 0.703 nan 8.230 nan 0.000 0.477 172 D N 4.214 124.572 120.400 -0.070 0.000 2.280 172 D HA 0.461 5.101 4.640 -0.000 0.000 0.236 172 D C -0.660 175.738 176.300 0.164 0.000 1.082 172 D CA 0.063 54.064 54.000 0.002 0.000 0.834 172 D CB 0.915 41.705 40.800 -0.016 0.000 1.100 172 D HN 0.328 nan 8.370 nan 0.000 0.486 173 F N 1.486 121.324 119.950 -0.186 0.000 2.404 173 F HA 0.377 4.904 4.527 0.000 0.000 0.339 173 F C 0.825 176.532 175.800 -0.154 0.000 1.105 173 F CA -0.751 57.127 58.000 -0.202 0.000 1.087 173 F CB 1.169 40.015 39.000 -0.257 0.000 1.143 173 F HN -0.071 nan 8.300 nan 0.000 0.491 174 K N 2.199 122.583 120.400 -0.026 0.000 2.616 174 K HA 0.427 4.747 4.320 -0.000 0.000 0.241 174 K C -1.011 175.494 176.600 -0.158 0.000 0.961 174 K CA -0.398 55.852 56.287 -0.062 0.000 0.942 174 K CB 1.708 34.181 32.500 -0.045 0.000 1.153 174 K HN 0.555 nan 8.250 nan 0.000 0.452 175 T N 1.111 115.529 114.554 -0.225 0.000 2.855 175 T HA 0.393 4.743 4.350 -0.000 0.000 0.281 175 T C -0.325 174.103 174.700 -0.454 0.000 1.007 175 T CA -0.526 61.332 62.100 -0.405 0.000 1.009 175 T CB 1.688 70.152 68.868 -0.673 0.000 0.983 175 T HN 0.250 nan 8.240 nan 0.000 0.455 176 T N 2.932 117.243 114.554 -0.406 0.000 2.809 176 T HA 0.487 4.837 4.350 -0.000 0.000 0.284 176 T C -1.206 173.356 174.700 -0.230 0.000 0.992 176 T CA -0.489 61.444 62.100 -0.278 0.000 0.957 176 T CB 0.285 69.083 68.868 -0.117 0.000 0.942 176 T HN 0.402 nan 8.240 nan 0.000 0.439 177 Y N 2.082 122.437 120.300 0.092 0.000 2.341 177 Y HA 0.527 5.077 4.550 -0.000 0.000 0.337 177 Y C 0.684 176.738 175.900 0.257 0.000 1.014 177 Y CA -0.972 57.302 58.100 0.290 0.000 1.111 177 Y CB 1.279 39.913 38.460 0.290 0.000 1.194 177 Y HN 0.331 nan 8.280 nan 0.000 0.462 178 K N 2.562 123.273 120.400 0.518 0.000 2.604 178 K HA 0.674 4.994 4.320 -0.000 0.000 0.247 178 K C -0.737 176.058 176.600 0.325 0.000 0.956 178 K CA -0.717 55.786 56.287 0.360 0.000 0.896 178 K CB 1.762 34.378 32.500 0.194 0.000 1.131 178 K HN 0.759 nan 8.250 nan 0.000 0.440 179 A N 2.476 125.417 122.820 0.202 0.000 2.462 179 A HA 0.082 4.402 4.320 -0.000 0.000 0.243 179 A C 0.545 178.108 177.584 -0.034 0.000 1.076 179 A CA -0.006 51.976 52.037 -0.093 0.000 0.773 179 A CB 0.255 18.945 19.000 -0.518 0.000 1.010 179 A HN 0.793 nan 8.150 nan 0.000 0.493 180 K N 0.354 120.717 120.400 -0.062 0.000 2.487 180 K HA 0.009 4.329 4.320 -0.000 0.000 0.192 180 K C 0.286 176.850 176.600 -0.061 0.000 1.027 180 K CA 0.924 57.183 56.287 -0.047 0.000 1.054 180 K CB -0.163 32.307 32.500 -0.050 0.000 0.824 180 K HN 0.776 nan 8.250 nan 0.000 0.510 181 K N -1.859 118.483 120.400 -0.095 0.000 2.548 181 K HA 0.302 4.622 4.320 -0.000 0.000 0.282 181 K C -0.819 175.718 176.600 -0.104 0.000 1.006 181 K CA -0.981 55.255 56.287 -0.085 0.000 0.892 181 K CB 1.373 33.822 32.500 -0.085 0.000 1.499 181 K HN -0.315 nan 8.250 nan 0.000 0.433 182 V N 2.032 121.900 119.914 -0.076 0.000 2.479 182 V HA 0.228 4.347 4.120 -0.000 0.000 0.281 182 V C 0.191 176.221 176.094 -0.107 0.000 1.031 182 V CA -0.188 62.069 62.300 -0.072 0.000 1.038 182 V CB 0.362 32.159 31.823 -0.043 0.000 0.981 182 V HN 0.581 nan 8.190 nan 0.000 0.478 183 V N 2.409 122.243 119.914 -0.134 0.000 3.141 183 V HA 0.594 4.714 4.120 -0.000 0.000 0.312 183 V C -0.408 175.628 176.094 -0.096 0.000 1.157 183 V CA -1.132 61.065 62.300 -0.171 0.000 1.041 183 V CB 1.826 33.431 31.823 -0.364 0.000 1.071 183 V HN 0.764 nan 8.190 nan 0.000 0.441 184 Q N 1.045 120.792 119.800 -0.089 0.000 2.332 184 Q HA 0.479 4.819 4.340 -0.000 0.000 0.263 184 Q C -1.057 174.938 176.000 -0.008 0.000 0.979 184 Q CA -0.351 55.425 55.803 -0.045 0.000 0.885 184 Q CB 0.967 29.674 28.738 -0.053 0.000 1.218 184 Q HN 0.751 nan 8.270 nan 0.000 0.405 185 L N 6.993 128.225 121.223 0.015 0.000 2.326 185 L HA 0.472 4.812 4.340 -0.000 0.000 0.278 185 L C -1.831 175.030 176.870 -0.015 0.000 1.092 185 L CA -1.973 52.884 54.840 0.027 0.000 0.810 185 L CB 0.808 42.875 42.059 0.014 0.000 1.153 185 L HN 0.633 nan 8.230 nan 0.000 0.439 186 P HA 0.214 nan 4.420 nan 0.000 0.278 186 P C -1.149 176.160 177.300 0.015 0.000 1.258 186 P CA -0.602 62.468 63.100 -0.050 0.000 0.811 186 P CB 1.289 32.922 31.700 -0.110 0.000 1.063 187 D N -0.323 120.097 120.400 0.033 0.000 2.383 187 D HA 0.103 4.743 4.640 -0.000 0.000 0.248 187 D C -0.110 176.296 176.300 0.177 0.000 1.170 187 D CA -0.103 53.952 54.000 0.092 0.000 0.977 187 D CB 0.178 41.023 40.800 0.075 0.000 1.120 187 D HN 0.342 nan 8.370 nan 0.000 0.481 188 Y N 2.009 122.328 120.300 0.033 0.000 2.805 188 Y HA -0.066 4.483 4.550 -0.001 0.000 0.331 188 Y C 0.751 176.577 175.900 -0.123 0.000 1.241 188 Y CA 0.940 59.010 58.100 -0.050 0.000 1.546 188 Y CB -0.046 38.351 38.460 -0.105 0.000 1.248 188 Y HN 0.345 nan 8.280 nan 0.000 0.559 189 H N 3.636 122.304 119.070 -0.671 0.000 2.928 189 H HA 0.491 5.046 4.556 -0.001 0.000 0.285 189 H C -1.953 172.726 175.328 -1.081 0.000 1.438 189 H CA -1.324 54.295 56.048 -0.716 0.000 1.176 189 H CB 0.764 30.368 29.762 -0.262 0.000 1.864 189 H HN 0.483 nan 8.280 nan 0.000 0.567 190 F N -0.644 119.091 119.950 -0.359 0.000 2.593 190 F HA 0.603 5.131 4.527 0.001 0.000 0.320 190 F C -0.458 175.025 175.800 -0.527 0.000 1.060 190 F CA -1.100 56.575 58.000 -0.542 0.000 0.940 190 F CB 2.478 41.047 39.000 -0.720 0.000 1.268 190 F HN 0.275 nan 8.300 nan 0.000 0.475 191 V N 1.497 121.301 119.914 -0.184 0.000 2.488 191 V HA 0.282 4.401 4.120 -0.000 0.000 0.293 191 V C -1.176 174.785 176.094 -0.220 0.000 1.027 191 V CA -0.808 61.342 62.300 -0.250 0.000 0.862 191 V CB 1.536 33.155 31.823 -0.339 0.000 1.008 191 V HN 0.609 nan 8.190 nan 0.000 0.428 192 D N 3.582 123.924 120.400 -0.095 0.000 2.350 192 D HA 0.427 5.067 4.640 -0.000 0.000 0.249 192 D C -0.140 176.018 176.300 -0.237 0.000 1.119 192 D CA 0.248 54.215 54.000 -0.056 0.000 0.886 192 D CB 0.609 41.400 40.800 -0.015 0.000 1.195 192 D HN 0.526 nan 8.370 nan 0.000 0.437 193 H N 0.911 119.968 119.070 -0.021 0.000 2.865 193 H HA 0.388 4.944 4.556 -0.000 0.000 0.372 193 H C -0.784 174.600 175.328 0.093 0.000 1.173 193 H CA -0.519 55.535 56.048 0.010 0.000 1.147 193 H CB 2.163 31.920 29.762 -0.008 0.000 1.805 193 H HN 0.375 nan 8.280 nan 0.000 0.553 194 H N 1.377 120.550 119.070 0.173 0.000 3.275 194 H HA 0.276 4.832 4.556 0.000 0.000 0.326 194 H C -1.520 173.927 175.328 0.199 0.000 1.096 194 H CA -0.411 55.734 56.048 0.162 0.000 1.579 194 H CB 0.282 30.130 29.762 0.143 0.000 1.834 194 H HN 0.590 nan 8.280 nan 0.000 0.510 195 I N 3.640 124.407 120.570 0.330 0.000 2.392 195 I HA 0.407 4.577 4.170 -0.000 0.000 0.295 195 I C -0.836 175.397 176.117 0.194 0.000 0.985 195 I CA -0.274 61.162 61.300 0.226 0.000 1.221 195 I CB 0.787 38.925 38.000 0.230 0.000 1.366 195 I HN 0.600 nan 8.210 nan 0.000 0.467 196 E N 7.130 127.410 120.200 0.133 0.000 2.308 196 E HA 0.403 4.753 4.350 -0.000 0.000 0.275 196 E C -1.213 175.482 176.600 0.158 0.000 0.890 196 E CA -0.683 55.781 56.400 0.106 0.000 0.754 196 E CB 2.772 32.434 29.700 -0.063 0.000 1.207 196 E HN 0.515 nan 8.360 nan 0.000 0.426 197 I N 3.787 124.462 120.570 0.175 0.000 2.308 197 I HA 0.062 4.232 4.170 -0.000 0.000 0.293 197 I C 1.241 177.423 176.117 0.109 0.000 1.078 197 I CA -0.214 61.191 61.300 0.175 0.000 1.292 197 I CB 0.476 38.597 38.000 0.202 0.000 1.423 197 I HN 0.339 nan 8.210 nan 0.000 0.493 198 K N 3.669 124.102 120.400 0.056 0.000 2.228 198 K HA 0.046 4.366 4.320 -0.000 0.000 0.202 198 K C 0.526 177.108 176.600 -0.031 0.000 1.051 198 K CA 0.515 56.769 56.287 -0.054 0.000 0.960 198 K CB 0.082 32.442 32.500 -0.233 0.000 0.743 198 K HN 0.753 nan 8.250 nan 0.000 0.458 199 S N -0.284 115.419 115.700 0.005 0.000 2.578 199 S HA 0.518 4.987 4.470 -0.000 0.000 0.272 199 S C -1.223 173.346 174.600 -0.051 0.000 1.145 199 S CA -1.060 57.093 58.200 -0.079 0.000 0.835 199 S CB 1.515 64.652 63.200 -0.106 0.000 1.104 199 S HN 0.458 nan 8.310 nan 0.000 0.458 200 H N -1.427 117.513 119.070 -0.216 0.000 3.024 200 H HA 0.667 5.223 4.556 -0.001 0.000 0.324 200 H C -1.491 173.628 175.328 -0.347 0.000 1.347 200 H CA -0.724 55.122 56.048 -0.335 0.000 1.182 200 H CB 0.044 29.461 29.762 -0.575 0.000 1.889 200 H HN 0.659 nan 8.280 nan 0.000 0.528 201 D N 0.499 120.765 120.400 -0.224 0.000 2.433 201 D HA 0.099 4.739 4.640 -0.000 0.000 0.255 201 D C 1.285 177.480 176.300 -0.175 0.000 1.226 201 D CA -0.763 53.114 54.000 -0.204 0.000 1.015 201 D CB 0.952 41.676 40.800 -0.127 0.000 1.091 201 D HN 0.718 nan 8.370 nan 0.000 0.527 202 K N -0.560 119.761 120.400 -0.131 0.000 2.034 202 K HA -0.241 4.079 4.320 -0.000 0.000 0.214 202 K C 0.510 177.085 176.600 -0.042 0.000 1.051 202 K CA 2.149 58.388 56.287 -0.080 0.000 0.931 202 K CB -0.270 32.199 32.500 -0.052 0.000 0.715 202 K HN 0.638 nan 8.250 nan 0.000 0.446 203 D N -1.949 118.440 120.400 -0.019 0.000 2.388 203 D HA -0.031 4.609 4.640 -0.000 0.000 0.221 203 D C -0.517 175.882 176.300 0.164 0.000 1.133 203 D CA -0.417 53.628 54.000 0.074 0.000 0.831 203 D CB -0.359 40.460 40.800 0.032 0.000 0.962 203 D HN 0.352 nan 8.370 nan 0.000 0.502 204 Y N -0.455 119.803 120.300 -0.069 0.000 4.409 204 Y HA -0.319 4.230 4.550 -0.001 0.000 0.228 204 Y C 1.730 177.551 175.900 -0.131 0.000 1.108 204 Y CA 0.615 58.604 58.100 -0.184 0.000 1.955 204 Y CB -2.623 35.667 38.460 -0.282 0.000 1.615 204 Y HN 0.055 nan 8.280 nan 0.000 0.665 205 S N -0.393 115.321 115.700 0.023 0.000 2.423 205 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 205 S C 0.738 175.342 174.600 0.006 0.000 1.014 205 S CA 0.996 59.215 58.200 0.032 0.000 0.965 205 S CB -0.031 63.176 63.200 0.011 0.000 0.785 205 S HN 0.453 nan 8.310 nan 0.000 0.495 206 N N 0.734 119.403 118.700 -0.052 0.000 2.352 206 N HA 0.474 5.214 4.740 -0.000 0.000 0.291 206 N C -1.562 173.872 175.510 -0.125 0.000 1.040 206 N CA -0.144 52.863 53.050 -0.071 0.000 0.864 206 N CB 2.495 40.945 38.487 -0.062 0.000 1.440 206 N HN -0.111 nan 8.380 nan 0.000 0.483 207 V N 2.037 121.869 119.914 -0.136 0.000 2.760 207 V HA 0.328 4.448 4.120 -0.000 0.000 0.309 207 V C -0.469 175.588 176.094 -0.062 0.000 1.077 207 V CA -0.887 61.322 62.300 -0.151 0.000 0.910 207 V CB 2.249 33.848 31.823 -0.374 0.000 1.008 207 V HN 0.612 nan 8.190 nan 0.000 0.424 208 N N 3.433 122.131 118.700 -0.004 0.000 2.469 208 N HA 0.584 5.324 4.740 -0.000 0.000 0.253 208 N C -1.271 174.326 175.510 0.145 0.000 0.970 208 N CA -0.303 52.780 53.050 0.055 0.000 0.940 208 N CB 1.305 39.836 38.487 0.073 0.000 1.128 208 N HN 0.603 nan 8.380 nan 0.000 0.503 209 L N 3.598 124.906 121.223 0.142 0.000 2.329 209 L HA 0.560 4.900 4.340 -0.000 0.000 0.279 209 L C -1.176 175.810 176.870 0.194 0.000 1.014 209 L CA -0.479 54.486 54.840 0.209 0.000 0.814 209 L CB 1.175 43.348 42.059 0.191 0.000 1.257 209 L HN 0.685 nan 8.230 nan 0.000 0.424 210 H N 2.440 121.547 119.070 0.061 0.000 2.690 210 H HA 0.694 5.250 4.556 -0.000 0.000 0.368 210 H C -1.195 174.173 175.328 0.067 0.000 1.150 210 H CA -0.675 55.395 56.048 0.036 0.000 1.174 210 H CB 1.866 31.633 29.762 0.007 0.000 1.684 210 H HN 0.597 nan 8.280 nan 0.000 0.538 211 E N 1.231 121.533 120.200 0.171 0.000 2.331 211 E HA 0.233 4.583 4.350 -0.000 0.000 0.275 211 E C -1.648 175.094 176.600 0.237 0.000 0.895 211 E CA -0.845 55.671 56.400 0.193 0.000 0.753 211 E CB 1.999 31.809 29.700 0.184 0.000 1.216 211 E HN 0.613 nan 8.360 nan 0.000 0.434 212 H N 1.842 120.998 119.070 0.143 0.000 2.658 212 H HA 0.730 5.286 4.556 -0.001 0.000 0.337 212 H C -1.929 173.476 175.328 0.129 0.000 1.009 212 H CA -0.318 55.809 56.048 0.131 0.000 1.231 212 H CB 1.433 31.273 29.762 0.129 0.000 1.508 212 H HN 0.540 nan 8.280 nan 0.000 0.517 213 A N 4.493 127.364 122.820 0.085 0.000 2.455 213 A HA 0.652 4.972 4.320 -0.000 0.000 0.300 213 A C -1.166 176.330 177.584 -0.146 0.000 1.040 213 A CA -0.752 51.199 52.037 -0.142 0.000 0.697 213 A CB 1.463 20.389 19.000 -0.124 0.000 1.265 213 A HN 0.750 nan 8.150 nan 0.000 0.407 214 E N 0.733 120.799 120.200 -0.224 0.000 2.275 214 E HA 0.562 4.912 4.350 -0.000 0.000 0.270 214 E C -0.530 175.987 176.600 -0.138 0.000 0.882 214 E CA -0.790 55.529 56.400 -0.135 0.000 0.758 214 E CB 2.351 32.000 29.700 -0.085 0.000 1.195 214 E HN 0.910 nan 8.360 nan 0.000 0.419 215 A N 2.681 125.341 122.820 -0.267 0.000 2.316 215 A HA 0.648 4.967 4.320 -0.000 0.000 0.284 215 A C -0.659 176.908 177.584 -0.029 0.000 1.115 215 A CA -0.093 51.734 52.037 -0.349 0.000 0.812 215 A CB 0.091 18.442 19.000 -1.082 0.000 1.064 215 A HN 0.801 nan 8.150 nan 0.000 0.489 216 H N -1.428 117.649 119.070 0.012 0.000 2.981 216 H HA 0.788 5.345 4.556 0.000 0.000 0.327 216 H C -0.493 175.012 175.328 0.295 0.000 1.342 216 H CA -0.235 55.877 56.048 0.106 0.000 1.123 216 H CB 1.065 30.867 29.762 0.066 0.000 1.851 216 H HN 0.903 nan 8.280 nan 0.000 0.531 217 S N -0.632 115.288 115.700 0.366 0.000 2.880 217 S HA 0.334 4.804 4.470 -0.000 0.000 0.308 217 S C -0.456 174.368 174.600 0.374 0.000 1.195 217 S CA -0.998 57.444 58.200 0.404 0.000 0.866 217 S CB 1.593 64.928 63.200 0.224 0.000 1.254 217 S HN 0.961 nan 8.310 nan 0.000 0.571 218 E N 0.000 120.398 120.200 0.330 0.000 2.725 218 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 218 E CA 0.000 56.537 56.400 0.229 0.000 0.976 218 E CB 0.000 29.816 29.700 0.194 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440