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 2ote_1_A DATA FIRST_RESID 6 DATA SEQUENCE GVIKPDMKIK LKMEGNVNGH AFVIEGEGEG KPYDGTNTIN LEVKEGAPLP DATA SEQUENCE FSYDILTNAF XXXNRAFTKY PDDIPNYFKQ SFPEGYSWER TMTFEDKGIV DATA SEQUENCE KVKSDISMEE DSFIYEIHLK GENFPPNGPV MQKKTLKWEP STEILYVRDG DATA SEQUENCE VLVGDIKHKL LLEGGGHHRV DFKTIYRAKK AVKLPDYHFV DHRIEILNHD DATA SEQUENCE KDYNKVTVYE SAVARY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.921 174.900 0.036 0.000 0.946 6 G CA 0.000 45.123 45.100 0.038 0.000 0.502 7 V N 0.848 120.789 119.914 0.046 0.000 2.427 7 V HA 0.065 4.185 4.120 0.000 0.000 0.248 7 V C 1.369 177.454 176.094 -0.015 0.000 1.051 7 V CA 1.176 63.492 62.300 0.027 0.000 1.048 7 V CB -0.518 31.343 31.823 0.064 0.000 0.666 7 V HN 0.541 nan 8.190 nan 0.000 0.456 8 I N 1.509 122.094 120.570 0.024 0.000 2.315 8 I HA 0.251 4.421 4.170 0.000 0.000 0.291 8 I C 0.137 176.300 176.117 0.077 0.000 1.006 8 I CA -0.470 60.806 61.300 -0.041 0.000 1.265 8 I CB 0.881 38.857 38.000 -0.040 0.000 1.387 8 I HN 0.057 nan 8.210 nan 0.000 0.475 9 K N 7.620 128.016 120.400 -0.007 0.000 2.126 9 K HA 0.290 4.610 4.320 0.000 0.000 0.257 9 K C -1.756 174.953 176.600 0.181 0.000 1.007 9 K CA -2.065 54.264 56.287 0.070 0.000 0.928 9 K CB 0.349 32.850 32.500 0.001 0.000 1.013 9 K HN 0.181 nan 8.250 nan 0.000 0.473 10 P HA -0.044 nan 4.420 nan 0.000 0.226 10 P C -0.499 176.927 177.300 0.210 0.000 1.153 10 P CA 1.197 64.472 63.100 0.290 0.000 0.777 10 P CB 0.444 32.254 31.700 0.184 0.000 0.794 11 D N -0.143 120.342 120.400 0.141 0.000 2.505 11 D HA 0.274 4.914 4.640 0.000 0.000 0.250 11 D C -0.367 175.994 176.300 0.103 0.000 1.164 11 D CA -0.188 53.894 54.000 0.137 0.000 0.870 11 D CB 1.203 42.063 40.800 0.100 0.000 1.160 11 D HN -0.127 nan 8.370 nan 0.000 0.549 12 M N 1.777 121.478 119.600 0.168 0.000 2.383 12 M HA 0.336 4.816 4.480 0.000 0.000 0.325 12 M C 0.238 176.644 176.300 0.177 0.000 1.092 12 M CA -0.610 54.741 55.300 0.084 0.000 0.961 12 M CB 2.453 35.027 32.600 -0.043 0.000 1.672 12 M HN -0.022 nan 8.290 nan 0.000 0.438 13 K N 1.847 122.282 120.400 0.057 0.000 2.118 13 K HA 0.709 5.029 4.320 0.000 0.000 0.240 13 K C -0.656 176.026 176.600 0.135 0.000 1.035 13 K CA -0.340 55.993 56.287 0.077 0.000 0.899 13 K CB 1.039 33.548 32.500 0.016 0.000 1.085 13 K HN 0.554 nan 8.250 nan 0.000 0.498 14 I N 0.601 121.217 120.570 0.076 0.000 2.571 14 I HA 0.168 4.338 4.170 0.000 0.000 0.289 14 I C -0.937 175.119 176.117 -0.101 0.000 1.115 14 I CA -0.742 60.560 61.300 0.002 0.000 1.045 14 I CB 2.126 40.130 38.000 0.006 0.000 1.238 14 I HN 0.224 nan 8.210 nan 0.000 0.424 15 K N 6.787 127.081 120.400 -0.176 0.000 2.422 15 K HA 0.928 5.248 4.320 0.000 0.000 0.251 15 K C -1.481 175.004 176.600 -0.191 0.000 0.933 15 K CA -0.494 55.712 56.287 -0.135 0.000 0.798 15 K CB 2.175 34.639 32.500 -0.059 0.000 1.238 15 K HN 0.573 nan 8.250 nan 0.000 0.428 16 L N -0.389 120.778 121.223 -0.093 0.000 2.540 16 L HA 0.738 5.078 4.340 0.000 0.000 0.256 16 L C -0.976 175.927 176.870 0.054 0.000 1.001 16 L CA -0.789 54.051 54.840 0.001 0.000 0.843 16 L CB 2.134 44.259 42.059 0.110 0.000 1.436 16 L HN 0.695 nan 8.230 nan 0.000 0.410 17 K N 1.913 122.365 120.400 0.086 0.000 2.468 17 K HA 0.758 5.078 4.320 0.000 0.000 0.252 17 K C -1.730 174.913 176.600 0.072 0.000 0.932 17 K CA -0.723 55.606 56.287 0.070 0.000 0.794 17 K CB 2.100 34.613 32.500 0.021 0.000 1.241 17 K HN 0.963 nan 8.250 nan 0.000 0.428 18 M N 2.851 122.522 119.600 0.119 0.000 2.253 18 M HA 0.281 4.761 4.480 0.000 0.000 0.314 18 M C -1.456 174.798 176.300 -0.077 0.000 1.019 18 M CA -0.324 55.009 55.300 0.055 0.000 0.932 18 M CB 1.990 34.767 32.600 0.295 0.000 1.606 18 M HN 0.455 nan 8.290 nan 0.000 0.430 19 E N 2.735 122.784 120.200 -0.251 0.000 2.134 19 E HA 0.752 5.102 4.350 0.000 0.000 0.278 19 E C -0.137 176.238 176.600 -0.376 0.000 0.959 19 E CA -0.512 55.727 56.400 -0.268 0.000 0.783 19 E CB 1.899 31.507 29.700 -0.153 0.000 1.095 19 E HN 0.920 nan 8.360 nan 0.000 0.399 20 G N 1.420 109.748 108.800 -0.787 0.000 2.642 20 G HA2 0.538 4.498 3.960 0.000 0.000 0.293 20 G HA3 0.538 4.498 3.960 0.000 0.000 0.293 20 G C -0.975 173.453 174.900 -0.787 0.000 1.341 20 G CA -0.698 43.848 45.100 -0.923 0.000 0.916 20 G HN 0.422 nan 8.290 nan 0.000 0.474 21 N N 0.080 118.647 118.700 -0.222 0.000 2.519 21 N HA 0.365 5.105 4.740 0.000 0.000 0.291 21 N C -1.740 173.850 175.510 0.134 0.000 1.107 21 N CA -0.222 52.850 53.050 0.037 0.000 0.904 21 N CB 2.310 40.788 38.487 -0.014 0.000 1.500 21 N HN 0.223 nan 8.380 nan 0.000 0.510 22 V N 3.951 123.987 119.914 0.203 0.000 2.378 22 V HA 0.333 4.454 4.120 0.000 0.000 0.288 22 V C 0.273 176.425 176.094 0.097 0.000 1.016 22 V CA -0.620 61.652 62.300 -0.046 0.000 0.840 22 V CB 1.004 32.361 31.823 -0.777 0.000 0.994 22 V HN 0.803 nan 8.190 nan 0.000 0.431 23 N N 4.047 122.801 118.700 0.091 0.000 2.735 23 N HA -0.210 4.530 4.740 0.000 0.000 0.248 23 N C 1.104 176.555 175.510 -0.098 0.000 1.083 23 N CA 1.839 54.938 53.050 0.082 0.000 0.703 23 N CB -1.022 37.586 38.487 0.201 0.000 1.005 23 N HN 1.448 nan 8.380 nan 0.000 0.550 24 G N -1.958 106.785 108.800 -0.095 0.000 2.195 24 G HA2 -0.308 3.652 3.960 0.000 0.000 0.246 24 G HA3 -0.308 3.652 3.960 0.000 0.000 0.246 24 G C -0.331 174.459 174.900 -0.182 0.000 0.984 24 G CA 0.313 45.306 45.100 -0.178 0.000 0.633 24 G HN 0.652 nan 8.290 nan 0.000 0.525 25 H N 1.162 120.308 119.070 0.128 0.000 2.705 25 H HA 0.615 5.171 4.556 0.000 0.000 0.291 25 H C 0.734 176.244 175.328 0.303 0.000 1.085 25 H CA 0.246 56.415 56.048 0.203 0.000 1.357 25 H CB 1.075 30.985 29.762 0.247 0.000 1.419 25 H HN 0.558 nan 8.280 nan 0.000 0.462 26 A N 4.477 127.477 122.820 0.300 0.000 2.340 26 A HA 0.582 4.902 4.320 0.000 0.000 0.268 26 A C -0.373 177.415 177.584 0.340 0.000 1.100 26 A CA -0.246 51.914 52.037 0.205 0.000 0.803 26 A CB -0.075 18.974 19.000 0.082 0.000 1.043 26 A HN 0.688 nan 8.150 nan 0.000 0.488 27 F N -0.980 119.052 119.950 0.137 0.000 2.713 27 F HA 0.693 5.220 4.527 0.000 0.000 0.311 27 F C -1.283 174.587 175.800 0.117 0.000 1.141 27 F CA -1.240 56.842 58.000 0.138 0.000 0.939 27 F CB 1.250 40.358 39.000 0.180 0.000 1.325 27 F HN 0.358 nan 8.300 nan 0.000 0.453 28 V N 2.571 122.618 119.914 0.221 0.000 2.686 28 V HA 0.578 4.698 4.120 0.000 0.000 0.306 28 V C -0.653 175.596 176.094 0.258 0.000 1.065 28 V CA -0.640 61.741 62.300 0.135 0.000 0.894 28 V CB 1.921 33.787 31.823 0.071 0.000 1.004 28 V HN 0.743 nan 8.190 nan 0.000 0.424 29 I N 3.462 124.197 120.570 0.274 0.000 2.509 29 I HA 0.541 4.711 4.170 0.000 0.000 0.293 29 I C -0.269 175.939 176.117 0.151 0.000 1.020 29 I CA -0.418 61.037 61.300 0.258 0.000 1.088 29 I CB 2.318 40.558 38.000 0.400 0.000 1.267 29 I HN 0.622 nan 8.210 nan 0.000 0.430 30 E N 3.331 123.575 120.200 0.074 0.000 2.244 30 E HA 0.764 5.114 4.350 0.000 0.000 0.266 30 E C -0.513 176.065 176.600 -0.038 0.000 0.914 30 E CA -0.885 55.531 56.400 0.027 0.000 0.794 30 E CB 2.655 32.371 29.700 0.026 0.000 1.210 30 E HN 0.745 nan 8.360 nan 0.000 0.414 31 G N 0.410 109.178 108.800 -0.053 0.000 2.696 31 G HA2 0.493 4.453 3.960 0.000 0.000 0.295 31 G HA3 0.493 4.453 3.960 0.000 0.000 0.295 31 G C -1.301 173.561 174.900 -0.064 0.000 1.398 31 G CA -0.372 44.672 45.100 -0.095 0.000 0.920 31 G HN 0.239 nan 8.290 nan 0.000 0.492 32 E N -1.308 118.859 120.200 -0.054 0.000 2.292 32 E HA 0.838 5.188 4.350 0.000 0.000 0.272 32 E C 0.132 176.715 176.600 -0.028 0.000 0.881 32 E CA -0.263 56.112 56.400 -0.041 0.000 0.754 32 E CB 2.140 31.825 29.700 -0.026 0.000 1.201 32 E HN 1.417 nan 8.360 nan 0.000 0.425 33 G N 0.309 109.098 108.800 -0.019 0.000 2.706 33 G HA2 0.682 4.642 3.960 0.000 0.000 0.307 33 G HA3 0.682 4.642 3.960 0.000 0.000 0.307 33 G C -1.231 173.678 174.900 0.016 0.000 1.307 33 G CA -0.518 44.579 45.100 -0.004 0.000 0.790 33 G HN 0.544 nan 8.290 nan 0.000 0.503 34 E N -1.923 118.281 120.200 0.008 0.000 2.401 34 E HA 0.577 4.927 4.350 0.000 0.000 0.280 34 E C -0.644 175.936 176.600 -0.033 0.000 1.039 34 E CA -0.419 56.007 56.400 0.044 0.000 0.814 34 E CB 2.007 31.739 29.700 0.054 0.000 1.275 34 E HN 1.214 nan 8.360 nan 0.000 0.448 35 G N 0.324 109.162 108.800 0.062 0.000 2.606 35 G HA2 0.426 4.386 3.960 0.000 0.000 0.300 35 G HA3 0.426 4.386 3.960 0.000 0.000 0.300 35 G C -1.698 173.426 174.900 0.374 0.000 1.360 35 G CA -0.628 44.484 45.100 0.020 0.000 0.783 35 G HN 0.235 nan 8.290 nan 0.000 0.484 36 K N 1.261 121.880 120.400 0.365 0.000 2.530 36 K HA 0.469 4.789 4.320 0.000 0.000 0.230 36 K C -2.000 174.822 176.600 0.370 0.000 1.002 36 K CA -1.290 55.199 56.287 0.337 0.000 1.014 36 K CB 1.639 34.277 32.500 0.230 0.000 1.286 36 K HN 0.365 nan 8.250 nan 0.000 0.480 37 P HA -0.126 nan 4.420 nan 0.000 0.216 37 P C 0.616 177.789 177.300 -0.211 0.000 1.150 37 P CA 1.274 64.306 63.100 -0.112 0.000 0.837 37 P CB 0.014 31.427 31.700 -0.478 0.000 0.786 38 Y N -1.157 119.226 120.300 0.139 0.000 2.517 38 Y HA 0.000 4.550 4.550 0.000 0.000 0.281 38 Y C 1.702 177.677 175.900 0.124 0.000 1.125 38 Y CA 0.673 58.844 58.100 0.118 0.000 1.283 38 Y CB -0.656 37.857 38.460 0.088 0.000 1.042 38 Y HN -0.044 nan 8.280 nan 0.000 0.547 39 D N -0.986 119.557 120.400 0.239 0.000 2.354 39 D HA 0.121 4.761 4.640 0.000 0.000 0.209 39 D C 1.726 178.117 176.300 0.153 0.000 1.015 39 D CA 1.053 55.164 54.000 0.184 0.000 0.867 39 D CB 0.117 41.021 40.800 0.172 0.000 0.933 39 D HN 0.309 nan 8.370 nan 0.000 0.520 40 G N 1.504 110.403 108.800 0.165 0.000 2.182 40 G HA2 -0.225 3.735 3.960 0.000 0.000 0.248 40 G HA3 -0.225 3.735 3.960 0.000 0.000 0.248 40 G C 0.370 175.326 174.900 0.094 0.000 1.042 40 G CA 0.672 45.853 45.100 0.136 0.000 0.775 40 G HN 0.450 nan 8.290 nan 0.000 0.501 41 T N -2.252 112.369 114.554 0.111 0.000 2.893 41 T HA 0.744 5.094 4.350 0.000 0.000 0.291 41 T C -0.590 174.011 174.700 -0.165 0.000 1.028 41 T CA -0.148 61.931 62.100 -0.036 0.000 0.995 41 T CB 2.439 71.376 68.868 0.115 0.000 1.051 41 T HN 1.479 nan 8.240 nan 0.000 0.470 42 N N -0.577 117.899 118.700 -0.373 0.000 2.598 42 N HA 0.587 5.327 4.740 0.000 0.000 0.263 42 N C -1.739 173.639 175.510 -0.220 0.000 1.254 42 N CA -0.903 51.871 53.050 -0.461 0.000 0.863 42 N CB 2.038 39.856 38.487 -1.115 0.000 1.586 42 N HN 0.607 nan 8.380 nan 0.000 0.491 43 T N 1.051 115.562 114.554 -0.071 0.000 2.881 43 T HA 0.645 4.995 4.350 0.000 0.000 0.290 43 T C -1.096 173.622 174.700 0.030 0.000 1.000 43 T CA -0.350 61.801 62.100 0.086 0.000 0.978 43 T CB 0.642 69.604 68.868 0.157 0.000 0.997 43 T HN 0.494 nan 8.240 nan 0.000 0.443 44 I N 2.530 123.136 120.570 0.060 0.000 2.569 44 I HA 0.370 4.540 4.170 0.000 0.000 0.290 44 I C -0.365 175.759 176.117 0.012 0.000 1.088 44 I CA -0.690 60.627 61.300 0.029 0.000 1.047 44 I CB 2.002 40.032 38.000 0.049 0.000 1.237 44 I HN 0.504 nan 8.210 nan 0.000 0.421 45 N N 6.111 124.801 118.700 -0.017 0.000 2.434 45 N HA 0.715 5.455 4.740 0.000 0.000 0.272 45 N C -1.359 174.110 175.510 -0.069 0.000 1.040 45 N CA -0.516 52.515 53.050 -0.032 0.000 0.956 45 N CB 1.152 39.624 38.487 -0.025 0.000 1.108 45 N HN 0.380 nan 8.380 nan 0.000 0.481 46 L N 1.497 122.672 121.223 -0.080 0.000 2.385 46 L HA 0.458 4.798 4.340 0.000 0.000 0.273 46 L C -0.359 176.494 176.870 -0.028 0.000 0.990 46 L CA -0.575 54.199 54.840 -0.111 0.000 0.821 46 L CB 1.983 43.933 42.059 -0.181 0.000 1.279 46 L HN 0.539 nan 8.230 nan 0.000 0.412 47 E N 2.335 122.535 120.200 -0.001 0.000 2.224 47 E HA 0.448 4.798 4.350 0.000 0.000 0.265 47 E C -1.370 175.287 176.600 0.096 0.000 0.878 47 E CA -0.800 55.624 56.400 0.040 0.000 0.759 47 E CB 2.202 31.913 29.700 0.019 0.000 1.164 47 E HN 0.321 nan 8.360 nan 0.000 0.414 48 V N 6.015 126.007 119.914 0.130 0.000 2.446 48 V HA 0.031 4.151 4.120 0.000 0.000 0.276 48 V C 0.904 177.071 176.094 0.122 0.000 1.030 48 V CA 0.073 62.472 62.300 0.165 0.000 1.033 48 V CB 0.817 32.737 31.823 0.162 0.000 0.993 48 V HN 0.689 nan 8.190 nan 0.000 0.477 49 K N 2.588 123.066 120.400 0.131 0.000 2.308 49 K HA 0.277 4.597 4.320 0.000 0.000 0.197 49 K C 0.384 177.043 176.600 0.098 0.000 1.049 49 K CA 0.435 56.779 56.287 0.095 0.000 0.991 49 K CB 0.548 33.097 32.500 0.081 0.000 0.836 49 K HN 0.623 nan 8.250 nan 0.000 0.500 50 E N -0.853 119.428 120.200 0.135 0.000 2.343 50 E HA 0.406 4.756 4.350 0.000 0.000 0.278 50 E C 0.080 176.798 176.600 0.197 0.000 0.910 50 E CA -0.197 56.283 56.400 0.134 0.000 0.757 50 E CB 1.871 31.639 29.700 0.112 0.000 1.218 50 E HN 0.153 nan 8.360 nan 0.000 0.435 51 G N 1.008 109.910 108.800 0.170 0.000 2.175 51 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 51 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 51 G C 0.453 175.432 174.900 0.132 0.000 0.982 51 G CA 0.067 45.291 45.100 0.207 0.000 0.641 51 G HN 0.776 nan 8.290 nan 0.000 0.527 52 A N 0.994 123.870 122.820 0.093 0.000 2.462 52 A HA 0.642 4.962 4.320 0.000 0.000 0.243 52 A C -0.732 176.864 177.584 0.020 0.000 1.076 52 A CA -0.098 51.963 52.037 0.041 0.000 0.773 52 A CB 0.099 19.127 19.000 0.047 0.000 1.010 52 A HN 0.442 nan 8.150 nan 0.000 0.493 53 P HA 0.396 nan 4.420 nan 0.000 0.288 53 P C -0.790 176.430 177.300 -0.133 0.000 1.267 53 P CA -0.494 62.576 63.100 -0.050 0.000 0.815 53 P CB 0.678 32.351 31.700 -0.045 0.000 0.989 54 L N 4.552 125.633 121.223 -0.237 0.000 2.513 54 L HA 0.091 4.431 4.340 0.000 0.000 0.272 54 L C -1.179 175.356 176.870 -0.557 0.000 1.187 54 L CA -1.091 53.428 54.840 -0.536 0.000 0.895 54 L CB 0.048 41.575 42.059 -0.886 0.000 1.147 54 L HN 0.314 nan 8.230 nan 0.000 0.483 55 P HA 0.106 nan 4.420 nan 0.000 0.244 55 P C -0.819 176.327 177.300 -0.257 0.000 1.632 55 P CA 0.100 62.995 63.100 -0.343 0.000 0.944 55 P CB -0.280 31.193 31.700 -0.379 0.000 1.569 56 F N -3.424 116.332 119.950 -0.323 0.000 2.715 56 F HA 0.623 5.151 4.527 0.000 0.000 0.318 56 F C -0.175 175.406 175.800 -0.365 0.000 1.141 56 F CA -1.919 55.871 58.000 -0.350 0.000 0.950 56 F CB 0.352 39.117 39.000 -0.392 0.000 1.374 56 F HN -0.333 nan 8.300 nan 0.000 0.477 57 S N 0.577 116.184 115.700 -0.156 0.000 2.525 57 S HA 0.026 4.497 4.470 0.000 0.000 0.285 57 S C 0.574 175.081 174.600 -0.154 0.000 1.283 57 S CA -0.191 57.859 58.200 -0.249 0.000 1.072 57 S CB -0.276 62.784 63.200 -0.233 0.000 0.867 57 S HN 0.721 nan 8.310 nan 0.000 0.492 58 Y N 3.890 123.906 120.300 -0.473 0.000 2.352 58 Y HA -0.097 4.453 4.550 0.000 0.000 0.292 58 Y C 1.784 177.684 175.900 -0.001 0.000 1.136 58 Y CA 1.801 59.737 58.100 -0.273 0.000 1.227 58 Y CB 0.050 38.260 38.460 -0.416 0.000 0.991 58 Y HN 0.727 nan 8.280 nan 0.000 0.545 59 D N 0.532 120.985 120.400 0.089 0.000 2.221 59 D HA -0.206 4.434 4.640 0.000 0.000 0.204 59 D C 1.999 178.539 176.300 0.399 0.000 0.982 59 D CA 1.714 55.829 54.000 0.192 0.000 0.857 59 D CB -0.464 40.212 40.800 -0.207 0.000 0.934 59 D HN 0.680 nan 8.370 nan 0.000 0.475 60 I N -2.212 118.507 120.570 0.249 0.000 3.334 60 I HA -0.052 4.118 4.170 0.000 0.000 0.282 60 I C 1.489 177.762 176.117 0.260 0.000 1.313 60 I CA 0.639 62.170 61.300 0.385 0.000 1.396 60 I CB -0.167 37.933 38.000 0.167 0.000 1.054 60 I HN -0.109 nan 8.210 nan 0.000 0.495 61 L N 0.662 121.962 121.223 0.127 0.000 2.515 61 L HA 0.082 4.422 4.340 0.000 0.000 0.223 61 L C 2.630 179.408 176.870 -0.153 0.000 1.079 61 L CA 0.883 55.657 54.840 -0.109 0.000 0.857 61 L CB -0.546 41.316 42.059 -0.330 0.000 1.050 61 L HN 0.324 nan 8.230 nan 0.000 0.476 62 T N -3.030 111.652 114.554 0.213 0.000 2.904 62 T HA -0.090 4.260 4.350 0.000 0.000 0.267 62 T C 1.481 176.324 174.700 0.238 0.000 1.059 62 T CA 1.021 63.343 62.100 0.371 0.000 1.137 62 T CB -0.461 68.727 68.868 0.534 0.000 0.879 62 T HN 0.341 nan 8.240 nan 0.000 0.467 63 N N 2.166 120.951 118.700 0.142 0.000 2.512 63 N HA 0.073 4.813 4.740 0.000 0.000 0.183 63 N C 2.020 177.565 175.510 0.058 0.000 1.073 63 N CA 0.932 54.017 53.050 0.060 0.000 0.911 63 N CB -0.214 38.270 38.487 -0.003 0.000 0.964 63 N HN 0.602 nan 8.380 nan 0.000 0.447 64 A N 0.913 123.751 122.820 0.030 0.000 2.016 64 A HA 0.115 4.435 4.320 0.000 0.000 0.217 64 A C 0.763 178.467 177.584 0.199 0.000 1.162 64 A CA 0.401 52.528 52.037 0.150 0.000 0.662 64 A CB -0.169 18.819 19.000 -0.020 0.000 0.812 64 A HN 0.026 nan 8.150 nan 0.000 0.450 70 R N 1.446 121.765 120.500 -0.301 0.000 2.357 70 R HA 0.077 4.417 4.340 0.000 0.000 0.202 70 R C 1.346 177.291 176.300 -0.592 0.000 1.047 70 R CA 0.843 56.488 56.100 -0.758 0.000 1.034 70 R CB -0.293 28.859 30.300 -1.914 0.000 0.875 70 R HN 0.605 nan 8.270 nan 0.000 0.473 71 A N 0.355 122.981 122.820 -0.323 0.000 2.070 71 A HA -0.096 4.224 4.320 0.000 0.000 0.220 71 A C 0.666 178.009 177.584 -0.401 0.000 1.159 71 A CA 0.735 52.584 52.037 -0.313 0.000 0.656 71 A CB -0.293 18.407 19.000 -0.499 0.000 0.800 71 A HN 0.139 nan 8.150 nan 0.000 0.453 72 F N 1.300 121.152 119.950 -0.162 0.000 2.573 72 F HA 0.347 4.874 4.527 0.000 0.000 0.349 72 F C 0.247 176.000 175.800 -0.079 0.000 1.213 72 F CA 0.327 58.276 58.000 -0.084 0.000 1.300 72 F CB 0.029 39.004 39.000 -0.041 0.000 1.661 72 F HN -0.164 nan 8.300 nan 0.000 0.616 73 T N 0.747 115.354 114.554 0.088 0.000 2.952 73 T HA 0.200 4.550 4.350 0.000 0.000 0.305 73 T C -0.686 174.131 174.700 0.196 0.000 1.064 73 T CA -1.068 61.105 62.100 0.122 0.000 1.008 73 T CB 2.091 71.056 68.868 0.161 0.000 1.078 73 T HN 0.205 nan 8.240 nan 0.000 0.459 74 K N 2.748 123.226 120.400 0.129 0.000 2.312 74 K HA 0.332 4.652 4.320 0.000 0.000 0.287 74 K C -1.394 175.256 176.600 0.084 0.000 1.062 74 K CA -0.211 56.159 56.287 0.138 0.000 0.934 74 K CB 0.345 32.899 32.500 0.090 0.000 1.027 74 K HN 0.548 nan 8.250 nan 0.000 0.478 75 Y N 4.517 124.843 120.300 0.043 0.000 2.429 75 Y HA 0.336 4.886 4.550 0.000 0.000 0.342 75 Y C -1.739 174.166 175.900 0.008 0.000 1.004 75 Y CA -2.068 56.034 58.100 0.003 0.000 1.075 75 Y CB 1.463 39.928 38.460 0.009 0.000 1.214 75 Y HN 0.652 nan 8.280 nan 0.000 0.455 76 P HA 0.133 nan 4.420 nan 0.000 0.276 76 P C -0.292 177.087 177.300 0.131 0.000 1.252 76 P CA -0.211 62.934 63.100 0.076 0.000 0.802 76 P CB 1.285 32.999 31.700 0.023 0.000 1.035 77 D N 0.107 120.577 120.400 0.117 0.000 2.264 77 D HA -0.126 4.514 4.640 0.000 0.000 0.208 77 D C 0.831 177.185 176.300 0.091 0.000 0.966 77 D CA 1.229 55.287 54.000 0.097 0.000 0.864 77 D CB -0.287 40.556 40.800 0.072 0.000 0.933 77 D HN 0.533 nan 8.370 nan 0.000 0.499 78 D N -0.035 120.438 120.400 0.122 0.000 2.342 78 D HA 0.021 4.661 4.640 0.000 0.000 0.221 78 D C 0.331 176.697 176.300 0.111 0.000 1.101 78 D CA -0.191 53.874 54.000 0.109 0.000 0.837 78 D CB -0.207 40.663 40.800 0.116 0.000 0.938 78 D HN 0.180 nan 8.370 nan 0.000 0.508 79 I N 1.021 121.646 120.570 0.092 0.000 2.382 79 I HA 0.272 4.442 4.170 0.000 0.000 0.285 79 I C -2.438 173.686 176.117 0.011 0.000 1.007 79 I CA -2.426 58.886 61.300 0.020 0.000 1.142 79 I CB 1.928 39.867 38.000 -0.102 0.000 1.289 79 I HN -0.384 nan 8.210 nan 0.000 0.453 80 P HA -0.050 nan 4.420 nan 0.000 0.262 80 P C -0.511 176.667 177.300 -0.204 0.000 1.182 80 P CA -0.000 63.050 63.100 -0.082 0.000 0.761 80 P CB 0.361 32.028 31.700 -0.055 0.000 0.795 81 N N 2.686 121.198 118.700 -0.312 0.000 2.602 81 N HA 0.006 4.746 4.740 0.000 0.000 0.238 81 N C 0.678 175.915 175.510 -0.455 0.000 1.084 81 N CA -0.120 52.564 53.050 -0.610 0.000 0.952 81 N CB -0.292 37.874 38.487 -0.533 0.000 1.244 81 N HN 0.397 nan 8.380 nan 0.000 0.512 82 Y N 3.878 123.752 120.300 -0.709 0.000 2.207 82 Y HA -0.252 4.298 4.550 0.000 0.000 0.287 82 Y C 0.870 176.290 175.900 -0.799 0.000 1.156 82 Y CA 1.918 59.557 58.100 -0.767 0.000 1.182 82 Y CB -0.019 37.846 38.460 -0.992 0.000 0.979 82 Y HN 0.458 nan 8.280 nan 0.000 0.521 83 F N 0.008 119.736 119.950 -0.370 0.000 2.128 83 F HA -0.062 4.465 4.527 0.000 0.000 0.295 83 F C 2.254 177.921 175.800 -0.221 0.000 1.100 83 F CA 1.380 59.074 58.000 -0.511 0.000 1.260 83 F CB -0.731 37.962 39.000 -0.511 0.000 1.009 83 F HN -0.210 nan 8.300 nan 0.000 0.476 84 K N 0.205 120.614 120.400 0.015 0.000 2.148 84 K HA -0.140 4.180 4.320 0.000 0.000 0.204 84 K C 1.966 178.630 176.600 0.107 0.000 1.050 84 K CA 1.067 57.442 56.287 0.147 0.000 0.942 84 K CB -0.324 32.191 32.500 0.025 0.000 0.724 84 K HN 0.392 nan 8.250 nan 0.000 0.446 85 Q N 0.339 120.085 119.800 -0.090 0.000 2.224 85 Q HA -0.106 4.234 4.340 0.000 0.000 0.203 85 Q C 2.055 177.970 176.000 -0.142 0.000 0.970 85 Q CA 1.548 57.284 55.803 -0.112 0.000 0.865 85 Q CB 0.010 28.629 28.738 -0.198 0.000 0.922 85 Q HN 0.323 nan 8.270 nan 0.000 0.445 86 S N -0.472 115.072 115.700 -0.260 0.000 2.481 86 S HA -0.042 4.428 4.470 0.000 0.000 0.231 86 S C 0.455 174.871 174.600 -0.306 0.000 0.996 86 S CA 0.015 58.001 58.200 -0.357 0.000 0.942 86 S CB -0.171 62.729 63.200 -0.501 0.000 0.768 86 S HN 0.102 nan 8.310 nan 0.000 0.520 87 F N 2.706 122.680 119.950 0.040 0.000 2.380 87 F HA 0.376 4.904 4.527 0.000 0.000 0.325 87 F C -0.908 174.920 175.800 0.045 0.000 1.136 87 F CA -2.131 55.923 58.000 0.090 0.000 1.171 87 F CB 0.718 39.810 39.000 0.153 0.000 1.230 87 F HN -0.056 nan 8.300 nan 0.000 0.554 88 P HA -0.027 nan 4.420 nan 0.000 0.241 88 P C 0.535 177.981 177.300 0.243 0.000 1.191 88 P CA 0.889 64.185 63.100 0.327 0.000 0.771 88 P CB 0.275 32.082 31.700 0.178 0.000 0.929 89 E N 0.553 120.794 120.200 0.068 0.000 2.051 89 E HA 0.110 4.460 4.350 0.000 0.000 0.192 89 E C 1.433 177.986 176.600 -0.079 0.000 0.991 89 E CA 1.609 58.008 56.400 -0.002 0.000 0.799 89 E CB -0.714 28.962 29.700 -0.039 0.000 0.748 89 E HN 0.352 nan 8.360 nan 0.000 0.449 90 G N -0.964 107.614 108.800 -0.370 0.000 2.548 90 G HA2 -0.095 3.865 3.960 0.000 0.000 0.208 90 G HA3 -0.095 3.865 3.960 0.000 0.000 0.208 90 G C -1.015 173.743 174.900 -0.235 0.000 1.308 90 G CA -0.435 44.285 45.100 -0.635 0.000 0.924 90 G HN 0.421 nan 8.290 nan 0.000 0.540 91 Y N -1.888 118.264 120.300 -0.246 0.000 2.677 91 Y HA 0.808 5.358 4.550 0.000 0.000 0.334 91 Y C -0.110 175.817 175.900 0.045 0.000 1.196 91 Y CA -0.313 57.743 58.100 -0.073 0.000 1.059 91 Y CB 0.963 39.413 38.460 -0.017 0.000 1.315 91 Y HN 1.801 nan 8.280 nan 0.000 0.455 92 S N 1.403 117.149 115.700 0.078 0.000 2.634 92 S HA 0.842 5.312 4.470 0.000 0.000 0.296 92 S C -1.416 173.312 174.600 0.214 0.000 1.104 92 S CA -0.605 57.559 58.200 -0.060 0.000 0.920 92 S CB 2.094 65.260 63.200 -0.057 0.000 1.111 92 S HN 1.387 nan 8.310 nan 0.000 0.493 93 W N -0.141 121.162 121.300 0.005 0.000 3.107 93 W HA 0.721 5.382 4.660 0.000 0.000 0.331 93 W C -1.667 174.800 176.519 -0.086 0.000 1.204 93 W CA -0.742 56.591 57.345 -0.020 0.000 1.184 93 W CB 0.897 30.352 29.460 -0.009 0.000 1.421 93 W HN 0.721 nan 8.180 nan 0.000 0.544 94 E N 2.360 122.731 120.200 0.286 0.000 2.256 94 E HA 0.482 4.832 4.350 0.000 0.000 0.268 94 E C -1.198 175.510 176.600 0.180 0.000 0.877 94 E CA -0.999 55.508 56.400 0.179 0.000 0.757 94 E CB 3.619 33.346 29.700 0.046 0.000 1.183 94 E HN 0.408 nan 8.360 nan 0.000 0.418 95 R N 1.506 122.135 120.500 0.215 0.000 2.744 95 R HA 0.503 4.844 4.340 0.000 0.000 0.279 95 R C -1.350 174.957 176.300 0.012 0.000 0.977 95 R CA -0.327 55.818 56.100 0.075 0.000 0.906 95 R CB 2.132 32.480 30.300 0.079 0.000 1.197 95 R HN 0.441 nan 8.270 nan 0.000 0.463 96 T N 4.396 118.918 114.554 -0.053 0.000 2.824 96 T HA 0.446 4.796 4.350 0.000 0.000 0.282 96 T C -0.632 173.974 174.700 -0.156 0.000 0.993 96 T CA -0.551 61.510 62.100 -0.066 0.000 0.967 96 T CB 1.199 70.046 68.868 -0.036 0.000 0.960 96 T HN 0.458 nan 8.240 nan 0.000 0.441 97 M N 2.772 122.266 119.600 -0.178 0.000 2.078 97 M HA 0.339 4.819 4.480 0.000 0.000 0.320 97 M C -0.384 175.872 176.300 -0.073 0.000 0.969 97 M CA -0.517 54.581 55.300 -0.338 0.000 0.929 97 M CB 1.659 33.935 32.600 -0.541 0.000 1.504 97 M HN 0.388 nan 8.290 nan 0.000 0.419 98 T N 3.857 118.353 114.554 -0.096 0.000 2.753 98 T HA 0.520 4.870 4.350 0.000 0.000 0.297 98 T C -0.466 174.246 174.700 0.020 0.000 0.981 98 T CA -0.238 61.883 62.100 0.035 0.000 0.956 98 T CB 0.094 68.971 68.868 0.016 0.000 0.936 98 T HN 0.270 nan 8.240 nan 0.000 0.463 99 F N 1.255 121.247 119.950 0.069 0.000 2.371 99 F HA 0.267 4.794 4.527 0.000 0.000 0.329 99 F C 1.981 177.795 175.800 0.023 0.000 1.107 99 F CA -0.680 57.411 58.000 0.153 0.000 1.137 99 F CB 0.795 39.999 39.000 0.340 0.000 1.214 99 F HN 0.585 nan 8.300 nan 0.000 0.536 100 E N 0.629 120.833 120.200 0.006 0.000 2.187 100 E HA -0.271 4.079 4.350 0.000 0.000 0.199 100 E C 0.637 177.217 176.600 -0.034 0.000 1.004 100 E CA 1.732 58.042 56.400 -0.151 0.000 0.813 100 E CB -0.044 29.314 29.700 -0.570 0.000 0.736 100 E HN 0.673 nan 8.360 nan 0.000 0.468 101 D N -1.556 118.900 120.400 0.094 0.000 2.501 101 D HA 0.062 4.703 4.640 0.000 0.000 0.226 101 D C 0.154 176.511 176.300 0.096 0.000 1.198 101 D CA -0.198 53.879 54.000 0.129 0.000 0.830 101 D CB 0.642 41.589 40.800 0.245 0.000 1.014 101 D HN -0.120 nan 8.370 nan 0.000 0.496 102 K N -1.113 119.330 120.400 0.072 0.000 3.533 102 K HA -0.061 4.259 4.320 0.000 0.000 0.289 102 K C 0.844 177.373 176.600 -0.119 0.000 1.317 102 K CA 0.840 57.125 56.287 -0.003 0.000 0.967 102 K CB -2.228 30.259 32.500 -0.022 0.000 1.323 102 K HN 0.445 nan 8.250 nan 0.000 0.477 103 G N 1.186 109.868 108.800 -0.196 0.000 2.484 103 G HA2 0.419 4.379 3.960 0.000 0.000 0.235 103 G HA3 0.419 4.379 3.960 0.000 0.000 0.235 103 G C 0.040 174.619 174.900 -0.536 0.000 1.282 103 G CA -0.091 44.481 45.100 -0.880 0.000 0.857 103 G HN 0.137 nan 8.290 nan 0.000 0.571 104 I N 0.674 120.830 120.570 -0.690 0.000 2.722 104 I HA 0.296 4.466 4.170 0.000 0.000 0.295 104 I C -0.800 175.249 176.117 -0.114 0.000 1.161 104 I CA -0.735 60.466 61.300 -0.164 0.000 1.032 104 I CB 2.192 40.126 38.000 -0.109 0.000 1.244 104 I HN 0.147 nan 8.210 nan 0.000 0.421 105 V N 4.114 124.103 119.914 0.124 0.000 2.531 105 V HA 0.414 4.534 4.120 0.000 0.000 0.301 105 V C -0.148 175.976 176.094 0.051 0.000 1.034 105 V CA -0.718 61.660 62.300 0.129 0.000 0.865 105 V CB 2.201 34.175 31.823 0.251 0.000 0.995 105 V HN 0.652 nan 8.190 nan 0.000 0.424 106 K N 3.120 123.538 120.400 0.030 0.000 2.292 106 K HA 0.854 5.174 4.320 0.000 0.000 0.257 106 K C -0.871 175.750 176.600 0.036 0.000 0.940 106 K CA -0.554 55.744 56.287 0.019 0.000 0.811 106 K CB 2.188 34.687 32.500 -0.001 0.000 1.120 106 K HN 0.528 nan 8.250 nan 0.000 0.428 107 V N 2.567 122.521 119.914 0.066 0.000 2.925 107 V HA 0.614 4.734 4.120 0.000 0.000 0.311 107 V C -0.818 175.281 176.094 0.009 0.000 1.104 107 V CA -1.112 61.227 62.300 0.066 0.000 0.954 107 V CB 2.216 34.138 31.823 0.165 0.000 1.022 107 V HN 0.924 nan 8.190 nan 0.000 0.427 108 K N 1.077 121.385 120.400 -0.153 0.000 2.426 108 K HA 0.885 5.205 4.320 0.000 0.000 0.251 108 K C -1.114 175.120 176.600 -0.610 0.000 0.941 108 K CA -0.554 55.541 56.287 -0.319 0.000 0.808 108 K CB 2.392 34.800 32.500 -0.152 0.000 1.265 108 K HN 0.549 nan 8.250 nan 0.000 0.432 109 S N 0.945 116.034 115.700 -1.019 0.000 2.540 109 S HA 0.250 4.720 4.470 0.000 0.000 0.275 109 S C -1.977 172.214 174.600 -0.682 0.000 1.123 109 S CA -0.731 56.880 58.200 -0.983 0.000 0.907 109 S CB 1.544 63.737 63.200 -1.678 0.000 1.081 109 S HN 0.771 nan 8.310 nan 0.000 0.476 110 D N 3.108 123.292 120.400 -0.360 0.000 2.303 110 D HA 0.474 5.114 4.640 0.000 0.000 0.236 110 D C -0.624 175.585 176.300 -0.152 0.000 1.068 110 D CA -0.458 53.408 54.000 -0.224 0.000 0.830 110 D CB 0.572 41.321 40.800 -0.086 0.000 1.109 110 D HN 0.338 nan 8.370 nan 0.000 0.496 111 I N 3.720 124.156 120.570 -0.223 0.000 2.355 111 I HA 0.305 4.475 4.170 0.000 0.000 0.288 111 I C 0.295 176.520 176.117 0.181 0.000 0.999 111 I CA -0.608 60.675 61.300 -0.028 0.000 1.163 111 I CB 0.430 38.233 38.000 -0.329 0.000 1.316 111 I HN 0.422 nan 8.210 nan 0.000 0.454 112 S N 6.215 122.129 115.700 0.357 0.000 2.745 112 S HA 0.839 5.309 4.470 0.000 0.000 0.306 112 S C -0.573 174.335 174.600 0.514 0.000 1.137 112 S CA -0.871 57.560 58.200 0.385 0.000 0.900 112 S CB 2.911 66.235 63.200 0.208 0.000 1.176 112 S HN 0.571 nan 8.310 nan 0.000 0.520 113 M N 0.844 120.670 119.600 0.377 0.000 2.465 113 M HA 0.542 5.022 4.480 0.000 0.000 0.316 113 M C -1.535 174.820 176.300 0.092 0.000 1.121 113 M CA -0.163 55.260 55.300 0.205 0.000 0.934 113 M CB 2.035 34.747 32.600 0.187 0.000 1.692 113 M HN 0.942 nan 8.290 nan 0.000 0.444 114 E N 3.730 123.938 120.200 0.013 0.000 2.316 114 E HA 0.255 4.605 4.350 0.000 0.000 0.254 114 E C -0.597 175.978 176.600 -0.042 0.000 0.902 114 E CA -0.115 56.286 56.400 0.002 0.000 0.801 114 E CB 0.974 30.683 29.700 0.014 0.000 1.270 114 E HN 0.902 nan 8.360 nan 0.000 0.414 115 E N 1.813 121.990 120.200 -0.038 0.000 3.360 115 E HA -0.297 4.053 4.350 0.000 0.000 0.397 115 E C -0.168 176.367 176.600 -0.109 0.000 1.549 115 E CA 1.829 58.197 56.400 -0.054 0.000 1.539 115 E CB -0.693 28.986 29.700 -0.036 0.000 1.621 115 E HN 0.759 nan 8.360 nan 0.000 0.465 116 D N 1.285 121.620 120.400 -0.107 0.000 2.706 116 D HA 0.202 4.842 4.640 0.000 0.000 0.236 116 D C -0.682 175.505 176.300 -0.188 0.000 1.231 116 D CA 0.003 53.910 54.000 -0.155 0.000 0.828 116 D CB 0.227 40.973 40.800 -0.089 0.000 1.015 116 D HN 0.114 nan 8.370 nan 0.000 0.484 117 S N -0.158 115.414 115.700 -0.214 0.000 2.536 117 S HA 0.528 4.998 4.470 0.000 0.000 0.287 117 S C -0.687 173.767 174.600 -0.243 0.000 1.101 117 S CA -0.754 57.341 58.200 -0.176 0.000 0.950 117 S CB 1.089 64.252 63.200 -0.062 0.000 1.056 117 S HN 0.082 nan 8.310 nan 0.000 0.481 118 F N 2.130 122.088 119.950 0.015 0.000 2.379 118 F HA 0.564 5.091 4.527 0.000 0.000 0.332 118 F C 0.359 176.158 175.800 -0.001 0.000 1.096 118 F CA -0.886 57.158 58.000 0.073 0.000 1.105 118 F CB 0.724 39.867 39.000 0.239 0.000 1.189 118 F HN 0.253 nan 8.300 nan 0.000 0.515 119 I N 3.295 124.052 120.570 0.312 0.000 2.498 119 I HA 0.289 4.459 4.170 0.000 0.000 0.290 119 I C -1.302 175.005 176.117 0.317 0.000 1.032 119 I CA -0.921 60.461 61.300 0.137 0.000 1.073 119 I CB 1.644 39.713 38.000 0.114 0.000 1.251 119 I HN 0.371 nan 8.210 nan 0.000 0.426 120 Y N 2.146 122.520 120.300 0.124 0.000 2.364 120 Y HA 0.587 5.137 4.550 0.000 0.000 0.340 120 Y C 0.703 176.614 175.900 0.018 0.000 0.975 120 Y CA -1.743 56.396 58.100 0.066 0.000 1.089 120 Y CB 0.976 39.499 38.460 0.105 0.000 1.192 120 Y HN 0.665 nan 8.280 nan 0.000 0.454 121 E N 3.672 123.941 120.200 0.114 0.000 2.114 121 E HA 0.740 5.090 4.350 0.000 0.000 0.266 121 E C -1.208 175.329 176.600 -0.105 0.000 0.896 121 E CA -0.623 55.779 56.400 0.004 0.000 0.750 121 E CB 0.767 30.483 29.700 0.027 0.000 1.121 121 E HN 0.665 nan 8.360 nan 0.000 0.413 122 I N 2.272 122.727 120.570 -0.192 0.000 2.474 122 I HA 0.440 4.610 4.170 0.000 0.000 0.294 122 I C -0.308 175.517 176.117 -0.486 0.000 1.005 122 I CA -1.065 60.082 61.300 -0.254 0.000 1.113 122 I CB 1.994 39.940 38.000 -0.090 0.000 1.289 122 I HN 0.583 nan 8.210 nan 0.000 0.436 123 H N 6.441 125.430 119.070 -0.135 0.000 2.609 123 H HA 0.597 5.153 4.556 0.000 0.000 0.344 123 H C -1.258 174.006 175.328 -0.106 0.000 1.040 123 H CA -0.630 55.349 56.048 -0.115 0.000 1.216 123 H CB 2.937 32.632 29.762 -0.112 0.000 1.529 123 H HN 0.434 nan 8.280 nan 0.000 0.519 124 L N 1.841 123.055 121.223 -0.015 0.000 2.431 124 L HA 0.457 4.797 4.340 0.000 0.000 0.266 124 L C -1.178 175.687 176.870 -0.008 0.000 0.978 124 L CA -0.623 54.216 54.840 -0.003 0.000 0.822 124 L CB 1.842 43.910 42.059 0.016 0.000 1.310 124 L HN 0.297 nan 8.230 nan 0.000 0.409 125 K N 3.040 123.448 120.400 0.013 0.000 2.541 125 K HA 0.813 5.133 4.320 0.000 0.000 0.250 125 K C -0.725 175.890 176.600 0.024 0.000 0.950 125 K CA 0.044 56.335 56.287 0.007 0.000 0.805 125 K CB 1.603 34.097 32.500 -0.011 0.000 1.166 125 K HN 0.969 nan 8.250 nan 0.000 0.430 126 G N 2.728 111.553 108.800 0.043 0.000 2.416 126 G HA2 0.691 4.651 3.960 0.000 0.000 0.329 126 G HA3 0.691 4.651 3.960 0.000 0.000 0.329 126 G C -0.835 174.082 174.900 0.029 0.000 1.173 126 G CA -0.624 44.534 45.100 0.096 0.000 0.929 126 G HN 0.805 nan 8.290 nan 0.000 0.475 127 E N 0.446 120.548 120.200 -0.163 0.000 2.445 127 E HA 0.357 4.707 4.350 0.000 0.000 0.279 127 E C -0.394 175.979 176.600 -0.378 0.000 1.018 127 E CA -1.151 55.150 56.400 -0.166 0.000 0.816 127 E CB 1.115 30.750 29.700 -0.108 0.000 1.356 127 E HN 0.286 nan 8.360 nan 0.000 0.462 128 N N -0.501 118.073 118.700 -0.210 0.000 2.741 128 N HA -0.155 4.585 4.740 0.000 0.000 0.251 128 N C -1.147 174.209 175.510 -0.257 0.000 1.112 128 N CA 0.821 53.752 53.050 -0.197 0.000 0.750 128 N CB -1.241 37.125 38.487 -0.202 0.000 1.119 128 N HN 0.390 nan 8.380 nan 0.000 0.561 129 F N 1.402 121.292 119.950 -0.100 0.000 2.495 129 F HA 0.217 4.745 4.527 0.000 0.000 0.365 129 F C -1.370 174.394 175.800 -0.060 0.000 1.090 129 F CA -1.609 56.319 58.000 -0.120 0.000 1.235 129 F CB 0.112 38.998 39.000 -0.190 0.000 1.119 129 F HN -0.150 nan 8.300 nan 0.000 0.562 130 P HA 0.002 nan 4.420 nan 0.000 0.260 130 P C -2.063 175.290 177.300 0.088 0.000 1.185 130 P CA -0.694 62.464 63.100 0.096 0.000 0.763 130 P CB 0.311 32.068 31.700 0.094 0.000 0.776 131 P HA -0.177 nan 4.420 nan 0.000 0.217 131 P C 0.204 177.525 177.300 0.035 0.000 1.148 131 P CA 1.590 64.728 63.100 0.062 0.000 0.834 131 P CB -0.003 31.730 31.700 0.054 0.000 0.783 132 N N -1.954 116.762 118.700 0.027 0.000 2.282 132 N HA 0.213 4.953 4.740 0.000 0.000 0.240 132 N C 0.628 176.140 175.510 0.004 0.000 1.182 132 N CA -0.121 52.935 53.050 0.010 0.000 0.874 132 N CB 0.382 38.876 38.487 0.012 0.000 1.126 132 N HN 0.025 nan 8.380 nan 0.000 0.516 133 G N 0.773 109.578 108.800 0.010 0.000 2.543 133 G HA2 0.187 4.147 3.960 0.000 0.000 0.290 133 G HA3 0.187 4.147 3.960 0.000 0.000 0.290 133 G C -1.311 173.551 174.900 -0.063 0.000 1.310 133 G CA -0.963 44.138 45.100 0.002 0.000 1.025 133 G HN -0.081 nan 8.290 nan 0.000 0.502 134 P HA -0.071 nan 4.420 nan 0.000 0.218 134 P C 1.882 179.043 177.300 -0.232 0.000 1.149 134 P CA 0.575 63.574 63.100 -0.169 0.000 0.817 134 P CB 0.168 31.740 31.700 -0.213 0.000 0.785 135 V N 0.013 119.750 119.914 -0.294 0.000 2.323 135 V HA -0.162 3.958 4.120 0.000 0.000 0.244 135 V C 2.581 178.493 176.094 -0.304 0.000 1.041 135 V CA 1.627 63.694 62.300 -0.389 0.000 1.025 135 V CB -1.003 30.384 31.823 -0.726 0.000 0.656 135 V HN 0.021 nan 8.190 nan 0.000 0.451 136 M N -0.662 118.796 119.600 -0.237 0.000 2.492 136 M HA 0.017 4.497 4.480 0.000 0.000 0.262 136 M C 1.518 177.754 176.300 -0.108 0.000 1.090 136 M CA 1.114 56.333 55.300 -0.134 0.000 1.110 136 M CB -0.677 31.890 32.600 -0.056 0.000 1.407 136 M HN 0.335 nan 8.290 nan 0.000 0.470 137 Q N 0.363 120.094 119.800 -0.115 0.000 2.188 137 Q HA 0.171 4.511 4.340 0.000 0.000 0.212 137 Q C -0.240 175.686 176.000 -0.123 0.000 0.846 137 Q CA -0.050 55.693 55.803 -0.099 0.000 0.989 137 Q CB 0.419 29.116 28.738 -0.070 0.000 1.114 137 Q HN 0.415 nan 8.270 nan 0.000 0.488 138 K N 0.019 120.321 120.400 -0.165 0.000 3.244 138 K HA -0.145 4.175 4.320 0.000 0.000 0.270 138 K C -0.022 176.480 176.600 -0.163 0.000 1.016 138 K CA 0.497 56.666 56.287 -0.196 0.000 0.754 138 K CB -1.361 31.016 32.500 -0.206 0.000 1.326 138 K HN -0.071 nan 8.250 nan 0.000 0.465 139 K N -0.457 119.847 120.400 -0.161 0.000 2.440 139 K HA 0.048 4.368 4.320 0.000 0.000 0.206 139 K C 0.540 177.048 176.600 -0.153 0.000 1.025 139 K CA 0.652 56.860 56.287 -0.132 0.000 1.135 139 K CB 0.741 33.176 32.500 -0.109 0.000 0.856 139 K HN 0.548 nan 8.250 nan 0.000 0.502 140 T N -2.003 112.435 114.554 -0.193 0.000 2.922 140 T HA 0.506 4.856 4.350 0.000 0.000 0.285 140 T C 1.140 175.740 174.700 -0.168 0.000 1.005 140 T CA -0.736 61.236 62.100 -0.213 0.000 1.061 140 T CB 1.052 69.744 68.868 -0.293 0.000 1.007 140 T HN 0.042 nan 8.240 nan 0.000 0.502 141 L N 0.629 121.758 121.223 -0.157 0.000 2.349 141 L HA 0.410 4.750 4.340 0.000 0.000 0.200 141 L C 0.955 177.779 176.870 -0.077 0.000 1.064 141 L CA 0.215 55.001 54.840 -0.091 0.000 0.821 141 L CB -0.100 41.914 42.059 -0.075 0.000 1.027 141 L HN 0.881 nan 8.230 nan 0.000 0.476 142 K N -1.977 118.341 120.400 -0.137 0.000 2.772 142 K HA 0.155 4.475 4.320 0.000 0.000 0.292 142 K C -2.111 174.368 176.600 -0.202 0.000 1.049 142 K CA -0.876 55.351 56.287 -0.101 0.000 0.846 142 K CB 0.257 32.780 32.500 0.037 0.000 1.514 142 K HN -0.212 nan 8.250 nan 0.000 0.373 143 W N 1.974 123.289 121.300 0.025 0.000 2.272 143 W HA 0.244 4.904 4.660 0.000 0.000 0.318 143 W C 0.402 176.952 176.519 0.051 0.000 1.255 143 W CA -0.186 57.140 57.345 -0.032 0.000 1.200 143 W CB 0.737 30.119 29.460 -0.131 0.000 1.170 143 W HN 0.290 nan 8.180 nan 0.000 0.549 144 E N 3.644 124.060 120.200 0.360 0.000 2.404 144 E HA 0.100 4.450 4.350 0.000 0.000 0.261 144 E C -1.953 174.817 176.600 0.284 0.000 1.074 144 E CA -1.605 54.969 56.400 0.291 0.000 0.917 144 E CB -0.194 29.675 29.700 0.281 0.000 0.965 144 E HN -0.003 nan 8.360 nan 0.000 0.433 145 P HA -0.031 nan 4.420 nan 0.000 0.268 145 P C -0.529 176.781 177.300 0.017 0.000 1.208 145 P CA 0.168 63.281 63.100 0.022 0.000 0.777 145 P CB 0.556 32.256 31.700 -0.001 0.000 0.875 146 S N -0.120 115.528 115.700 -0.086 0.000 2.627 146 S HA 0.706 5.176 4.470 0.000 0.000 0.283 146 S C -0.907 173.651 174.600 -0.069 0.000 1.127 146 S CA -0.629 57.468 58.200 -0.172 0.000 0.863 146 S CB 1.220 64.053 63.200 -0.611 0.000 1.121 146 S HN 0.249 nan 8.310 nan 0.000 0.479 147 T N 1.528 116.020 114.554 -0.103 0.000 2.815 147 T HA 0.432 4.782 4.350 0.000 0.000 0.289 147 T C -0.755 173.916 174.700 -0.049 0.000 1.000 147 T CA -0.450 61.632 62.100 -0.031 0.000 0.958 147 T CB 1.135 70.006 68.868 0.004 0.000 0.944 147 T HN 0.736 nan 8.240 nan 0.000 0.442 148 E N 3.203 123.362 120.200 -0.067 0.000 2.259 148 E HA 0.354 4.704 4.350 0.000 0.000 0.281 148 E C -0.775 175.816 176.600 -0.016 0.000 1.027 148 E CA -0.610 55.733 56.400 -0.094 0.000 0.838 148 E CB 0.564 30.157 29.700 -0.177 0.000 1.066 148 E HN 0.469 nan 8.360 nan 0.000 0.401 149 I N 5.417 125.980 120.570 -0.013 0.000 2.315 149 I HA 0.206 4.376 4.170 0.000 0.000 0.291 149 I C -0.426 175.613 176.117 -0.130 0.000 1.006 149 I CA -0.140 61.093 61.300 -0.112 0.000 1.265 149 I CB 0.847 38.854 38.000 0.012 0.000 1.387 149 I HN 0.374 nan 8.210 nan 0.000 0.475 150 L N 8.027 129.048 121.223 -0.337 0.000 2.329 150 L HA 0.639 4.979 4.340 0.000 0.000 0.279 150 L C -0.994 175.765 176.870 -0.186 0.000 1.014 150 L CA -0.788 53.837 54.840 -0.359 0.000 0.814 150 L CB 1.256 42.944 42.059 -0.618 0.000 1.257 150 L HN 0.583 nan 8.230 nan 0.000 0.424 151 Y N 0.361 120.545 120.300 -0.193 0.000 2.641 151 Y HA 0.577 5.127 4.550 0.000 0.000 0.333 151 Y C -1.118 174.720 175.900 -0.104 0.000 1.174 151 Y CA -1.449 56.589 58.100 -0.104 0.000 1.057 151 Y CB 0.731 39.149 38.460 -0.069 0.000 1.322 151 Y HN 0.087 nan 8.280 nan 0.000 0.457 152 V N 3.269 123.207 119.914 0.039 0.000 2.555 152 V HA 0.409 4.529 4.120 0.000 0.000 0.286 152 V C -0.024 176.104 176.094 0.056 0.000 1.044 152 V CA -0.122 62.152 62.300 -0.045 0.000 1.026 152 V CB 0.934 32.754 31.823 -0.004 0.000 0.981 152 V HN 0.790 nan 8.190 nan 0.000 0.480 153 R N 3.498 123.977 120.500 -0.034 0.000 2.532 153 R HA 0.393 4.733 4.340 0.000 0.000 0.297 153 R C -0.745 175.557 176.300 0.004 0.000 0.984 153 R CA -0.463 55.660 56.100 0.039 0.000 0.884 153 R CB 1.030 31.373 30.300 0.072 0.000 1.182 153 R HN 0.751 nan 8.270 nan 0.000 0.442 154 D N 3.308 123.721 120.400 0.021 0.000 2.870 154 D HA -0.166 4.474 4.640 0.000 0.000 0.228 154 D C 0.763 177.071 176.300 0.012 0.000 1.147 154 D CA 2.076 56.085 54.000 0.015 0.000 0.757 154 D CB -1.100 39.707 40.800 0.011 0.000 1.091 154 D HN 1.061 nan 8.370 nan 0.000 0.429 155 G N -2.525 106.282 108.800 0.012 0.000 2.205 155 G HA2 -0.231 3.729 3.960 0.000 0.000 0.261 155 G HA3 -0.231 3.729 3.960 0.000 0.000 0.261 155 G C 0.521 175.438 174.900 0.028 0.000 0.980 155 G CA 1.218 46.332 45.100 0.023 0.000 0.632 155 G HN 1.315 nan 8.290 nan 0.000 0.533 156 V N -2.585 117.319 119.914 -0.015 0.000 3.182 156 V HA 0.941 5.061 4.120 0.000 0.000 0.311 156 V C 0.139 176.076 176.094 -0.262 0.000 1.221 156 V CA -1.255 61.016 62.300 -0.048 0.000 1.060 156 V CB 1.891 33.735 31.823 0.035 0.000 1.164 156 V HN 0.726 nan 8.190 nan 0.000 0.466 157 L N 0.664 121.612 121.223 -0.458 0.000 2.317 157 L HA 0.804 5.144 4.340 0.000 0.000 0.281 157 L C -0.541 176.194 176.870 -0.225 0.000 1.024 157 L CA -0.141 54.386 54.840 -0.522 0.000 0.810 157 L CB 1.725 43.180 42.059 -1.006 0.000 1.240 157 L HN 0.645 nan 8.230 nan 0.000 0.427 158 V N 3.253 122.925 119.914 -0.402 0.000 2.628 158 V HA 0.801 4.921 4.120 0.000 0.000 0.306 158 V C 0.269 176.129 176.094 -0.391 0.000 1.045 158 V CA -0.457 61.586 62.300 -0.429 0.000 0.905 158 V CB 1.645 33.056 31.823 -0.687 0.000 0.997 158 V HN 0.882 nan 8.190 nan 0.000 0.436 159 G N 2.027 110.757 108.800 -0.116 0.000 2.557 159 G HA2 0.629 4.589 3.960 0.000 0.000 0.310 159 G HA3 0.629 4.589 3.960 0.000 0.000 0.310 159 G C -1.317 173.560 174.900 -0.038 0.000 1.328 159 G CA -0.385 44.703 45.100 -0.020 0.000 0.945 159 G HN 0.563 nan 8.290 nan 0.000 0.494 160 D N 1.621 122.024 120.400 0.006 0.000 2.192 160 D HA 0.551 5.191 4.640 0.000 0.000 0.246 160 D C 0.010 176.302 176.300 -0.013 0.000 1.042 160 D CA 0.040 54.064 54.000 0.039 0.000 0.847 160 D CB 2.431 43.296 40.800 0.109 0.000 1.186 160 D HN 0.257 nan 8.370 nan 0.000 0.461 161 I N 0.773 121.327 120.570 -0.026 0.000 2.619 161 I HA 0.260 4.430 4.170 0.000 0.000 0.292 161 I C -0.117 175.968 176.117 -0.054 0.000 1.100 161 I CA -0.863 60.356 61.300 -0.135 0.000 1.043 161 I CB 2.355 40.106 38.000 -0.416 0.000 1.239 161 I HN -0.099 nan 8.210 nan 0.000 0.420 162 K N 4.626 124.988 120.400 -0.062 0.000 2.299 162 K HA 0.370 4.690 4.320 0.000 0.000 0.268 162 K C -0.708 175.908 176.600 0.026 0.000 1.075 162 K CA -0.544 55.754 56.287 0.018 0.000 0.936 162 K CB 0.525 33.035 32.500 0.017 0.000 1.228 162 K HN 0.392 nan 8.250 nan 0.000 0.454 163 H N 2.146 121.247 119.070 0.052 0.000 2.525 163 H HA 0.454 5.011 4.556 0.000 0.000 0.340 163 H C -0.725 174.744 175.328 0.236 0.000 1.168 163 H CA -0.423 55.679 56.048 0.090 0.000 1.247 163 H CB 1.227 30.972 29.762 -0.029 0.000 1.568 163 H HN 0.348 nan 8.280 nan 0.000 0.536 164 K N 2.688 123.448 120.400 0.600 0.000 2.427 164 K HA 0.368 4.689 4.320 0.000 0.000 0.252 164 K C -0.776 176.041 176.600 0.361 0.000 0.931 164 K CA -0.682 55.850 56.287 0.408 0.000 0.793 164 K CB 2.413 35.079 32.500 0.277 0.000 1.211 164 K HN 0.301 nan 8.250 nan 0.000 0.426 165 L N 3.430 124.746 121.223 0.156 0.000 2.305 165 L HA 0.303 4.643 4.340 0.000 0.000 0.281 165 L C -0.329 176.525 176.870 -0.026 0.000 1.085 165 L CA -0.893 53.851 54.840 -0.160 0.000 0.813 165 L CB 0.663 42.497 42.059 -0.375 0.000 1.157 165 L HN 0.390 nan 8.230 nan 0.000 0.436 166 L N 5.118 126.272 121.223 -0.116 0.000 2.319 166 L HA 0.369 4.709 4.340 0.000 0.000 0.280 166 L C -0.494 176.227 176.870 -0.248 0.000 1.099 166 L CA 0.417 55.072 54.840 -0.307 0.000 0.828 166 L CB 0.439 42.382 42.059 -0.194 0.000 1.150 166 L HN 0.389 nan 8.230 nan 0.000 0.442 167 L N 3.860 124.930 121.223 -0.254 0.000 2.352 167 L HA 0.440 4.780 4.340 0.000 0.000 0.269 167 L C 0.443 177.232 176.870 -0.135 0.000 1.034 167 L CA -0.987 53.752 54.840 -0.168 0.000 0.806 167 L CB 0.967 42.955 42.059 -0.118 0.000 1.244 167 L HN 0.575 nan 8.230 nan 0.000 0.447 168 E N 1.044 121.183 120.200 -0.102 0.000 2.652 168 E HA 0.030 4.381 4.350 0.000 0.000 0.255 168 E C 0.807 177.371 176.600 -0.061 0.000 0.952 168 E CA 1.120 57.477 56.400 -0.071 0.000 0.947 168 E CB 0.295 29.960 29.700 -0.058 0.000 0.912 168 E HN 0.887 nan 8.360 nan 0.000 0.489 169 G N 2.353 111.124 108.800 -0.049 0.000 2.232 169 G HA2 -0.283 3.677 3.960 0.000 0.000 0.226 169 G HA3 -0.283 3.677 3.960 0.000 0.000 0.226 169 G C 0.890 175.766 174.900 -0.041 0.000 0.996 169 G CA 0.051 45.129 45.100 -0.036 0.000 0.626 169 G HN 1.248 nan 8.290 nan 0.000 0.509 170 G N -0.967 107.788 108.800 -0.075 0.000 2.213 170 G HA2 0.226 4.186 3.960 0.000 0.000 0.226 170 G HA3 0.226 4.186 3.960 0.000 0.000 0.226 170 G C 1.558 176.379 174.900 -0.132 0.000 0.992 170 G CA 1.010 46.057 45.100 -0.089 0.000 0.632 170 G HN 2.083 nan 8.290 nan 0.000 0.511 171 G N -0.839 107.898 108.800 -0.104 0.000 2.553 171 G HA2 0.573 4.533 3.960 0.000 0.000 0.278 171 G HA3 0.573 4.533 3.960 0.000 0.000 0.278 171 G C -0.457 174.299 174.900 -0.239 0.000 1.349 171 G CA -0.080 44.985 45.100 -0.059 0.000 1.037 171 G HN 0.569 nan 8.290 nan 0.000 0.508 172 H N -2.680 116.428 119.070 0.064 0.000 2.821 172 H HA 0.525 5.081 4.556 0.000 0.000 0.373 172 H C -1.157 174.260 175.328 0.148 0.000 1.165 172 H CA -0.532 55.569 56.048 0.088 0.000 1.154 172 H CB 2.183 31.994 29.762 0.081 0.000 1.765 172 H HN 0.637 nan 8.280 nan 0.000 0.549 173 H N 0.720 119.891 119.070 0.168 0.000 2.547 173 H HA 0.444 5.000 4.556 0.000 0.000 0.342 173 H C -0.587 174.843 175.328 0.170 0.000 1.048 173 H CA -0.814 55.322 56.048 0.148 0.000 1.204 173 H CB 0.724 30.561 29.762 0.125 0.000 1.493 173 H HN 0.497 nan 8.280 nan 0.000 0.511 174 R N 2.987 123.521 120.500 0.058 0.000 2.490 174 R HA 0.502 4.842 4.340 0.000 0.000 0.278 174 R C -0.945 175.403 176.300 0.079 0.000 1.069 174 R CA -0.683 55.474 56.100 0.094 0.000 1.080 174 R CB 1.168 31.492 30.300 0.040 0.000 1.030 174 R HN 0.259 nan 8.270 nan 0.000 0.491 175 V N 2.455 122.468 119.914 0.164 0.000 2.610 175 V HA 0.160 4.280 4.120 0.000 0.000 0.298 175 V C -0.998 175.240 176.094 0.240 0.000 1.067 175 V CA -0.980 61.358 62.300 0.063 0.000 0.894 175 V CB 1.986 33.819 31.823 0.017 0.000 1.015 175 V HN 0.729 nan 8.190 nan 0.000 0.432 176 D N 4.241 124.711 120.400 0.116 0.000 2.193 176 D HA 0.524 5.164 4.640 0.000 0.000 0.244 176 D C -0.751 175.680 176.300 0.219 0.000 1.064 176 D CA 0.074 54.188 54.000 0.190 0.000 0.845 176 D CB 2.019 42.872 40.800 0.089 0.000 1.148 176 D HN 0.345 nan 8.370 nan 0.000 0.464 177 F N 1.211 121.128 119.950 -0.055 0.000 2.443 177 F HA 0.341 4.868 4.527 0.000 0.000 0.335 177 F C 0.836 176.586 175.800 -0.082 0.000 1.104 177 F CA -0.911 57.038 58.000 -0.085 0.000 1.013 177 F CB 2.032 40.953 39.000 -0.132 0.000 1.136 177 F HN -0.088 nan 8.300 nan 0.000 0.470 178 K N 2.059 122.494 120.400 0.058 0.000 2.426 178 K HA 0.492 4.813 4.320 0.000 0.000 0.254 178 K C -1.413 175.143 176.600 -0.074 0.000 0.936 178 K CA -0.416 55.870 56.287 -0.002 0.000 0.801 178 K CB 1.750 34.246 32.500 -0.006 0.000 1.139 178 K HN 0.612 nan 8.250 nan 0.000 0.424 179 T N 4.505 118.963 114.554 -0.159 0.000 2.841 179 T HA 0.486 4.837 4.350 0.000 0.000 0.283 179 T C -0.331 174.129 174.700 -0.399 0.000 1.000 179 T CA -0.601 61.291 62.100 -0.347 0.000 0.977 179 T CB 0.752 69.215 68.868 -0.674 0.000 0.979 179 T HN 0.429 nan 8.240 nan 0.000 0.446 180 I N 3.177 123.561 120.570 -0.311 0.000 2.362 180 I HA 0.377 4.547 4.170 0.000 0.000 0.289 180 I C -1.023 174.999 176.117 -0.159 0.000 0.994 180 I CA -0.949 60.230 61.300 -0.202 0.000 1.158 180 I CB 0.922 38.877 38.000 -0.074 0.000 1.315 180 I HN 0.591 nan 8.210 nan 0.000 0.451 181 Y N 5.383 125.755 120.300 0.119 0.000 2.328 181 Y HA 0.530 5.080 4.550 0.000 0.000 0.337 181 Y C 0.283 176.355 175.900 0.288 0.000 1.008 181 Y CA -0.731 57.554 58.100 0.309 0.000 1.129 181 Y CB 1.151 39.804 38.460 0.322 0.000 1.185 181 Y HN 0.345 nan 8.280 nan 0.000 0.476 182 R N 2.499 123.313 120.500 0.522 0.000 2.352 182 R HA 0.573 4.913 4.340 0.000 0.000 0.304 182 R C -0.601 175.892 176.300 0.321 0.000 1.104 182 R CA -0.777 55.540 56.100 0.363 0.000 0.991 182 R CB 1.336 31.758 30.300 0.203 0.000 1.140 182 R HN 0.840 nan 8.270 nan 0.000 0.540 183 A N 2.392 125.323 122.820 0.185 0.000 2.540 183 A HA 0.023 4.344 4.320 0.000 0.000 0.239 183 A C 0.708 178.261 177.584 -0.050 0.000 1.061 183 A CA 0.266 52.228 52.037 -0.126 0.000 0.758 183 A CB 0.323 18.971 19.000 -0.588 0.000 0.991 183 A HN 0.708 nan 8.150 nan 0.000 0.502 184 K N 0.644 121.001 120.400 -0.071 0.000 2.505 184 K HA 0.029 4.349 4.320 0.000 0.000 0.192 184 K C 0.155 176.720 176.600 -0.058 0.000 1.025 184 K CA 0.799 57.059 56.287 -0.046 0.000 1.086 184 K CB -0.184 32.290 32.500 -0.043 0.000 0.840 184 K HN 0.797 nan 8.250 nan 0.000 0.514 185 K N -1.750 118.594 120.400 -0.092 0.000 2.548 185 K HA 0.523 4.843 4.320 0.000 0.000 0.282 185 K C -1.351 175.190 176.600 -0.098 0.000 1.006 185 K CA -1.067 55.173 56.287 -0.078 0.000 0.892 185 K CB 1.105 33.560 32.500 -0.075 0.000 1.499 185 K HN -0.146 nan 8.250 nan 0.000 0.433 186 A N 1.029 123.809 122.820 -0.067 0.000 2.520 186 A HA 0.438 4.758 4.320 0.000 0.000 0.245 186 A C 0.264 177.789 177.584 -0.098 0.000 1.072 186 A CA 0.017 52.016 52.037 -0.062 0.000 0.761 186 A CB -0.492 18.488 19.000 -0.034 0.000 1.004 186 A HN 0.842 nan 8.150 nan 0.000 0.499 187 V N 0.388 120.230 119.914 -0.120 0.000 3.102 187 V HA 0.643 4.764 4.120 0.000 0.000 0.312 187 V C -0.118 175.931 176.094 -0.074 0.000 1.135 187 V CA -1.301 60.911 62.300 -0.146 0.000 1.022 187 V CB 1.566 33.202 31.823 -0.311 0.000 1.056 187 V HN 0.941 nan 8.190 nan 0.000 0.436 188 K N 1.857 122.218 120.400 -0.065 0.000 2.379 188 K HA 0.441 4.761 4.320 0.000 0.000 0.284 188 K C -0.817 175.783 176.600 -0.000 0.000 1.044 188 K CA -0.361 55.909 56.287 -0.028 0.000 0.974 188 K CB 0.384 32.866 32.500 -0.031 0.000 0.962 188 K HN 0.734 nan 8.250 nan 0.000 0.474 189 L N 7.139 128.379 121.223 0.028 0.000 2.312 189 L HA 0.410 4.750 4.340 0.000 0.000 0.281 189 L C -1.760 175.126 176.870 0.026 0.000 1.070 189 L CA -2.136 52.737 54.840 0.054 0.000 0.805 189 L CB 1.176 43.264 42.059 0.047 0.000 1.174 189 L HN 0.686 nan 8.230 nan 0.000 0.434 190 P HA 0.221 nan 4.420 nan 0.000 0.284 190 P C -1.156 176.185 177.300 0.069 0.000 1.258 190 P CA -0.661 62.459 63.100 0.033 0.000 0.824 190 P CB 1.216 32.948 31.700 0.054 0.000 1.038 191 D N 0.461 120.891 120.400 0.050 0.000 2.384 191 D HA 0.050 4.690 4.640 0.000 0.000 0.244 191 D C 0.283 176.646 176.300 0.105 0.000 1.251 191 D CA 0.342 54.367 54.000 0.042 0.000 0.961 191 D CB 0.013 40.774 40.800 -0.065 0.000 1.116 191 D HN 0.412 nan 8.370 nan 0.000 0.484 192 Y N -0.375 119.981 120.300 0.093 0.000 2.550 192 Y HA 0.279 4.829 4.550 0.000 0.000 0.343 192 Y C 0.678 176.576 175.900 -0.003 0.000 1.245 192 Y CA -0.150 57.949 58.100 -0.003 0.000 1.462 192 Y CB 0.245 38.653 38.460 -0.087 0.000 1.340 192 Y HN 0.413 nan 8.280 nan 0.000 0.604 193 H N 0.273 119.205 119.070 -0.231 0.000 2.917 193 H HA 0.546 5.103 4.556 0.000 0.000 0.269 193 H C -2.173 172.761 175.328 -0.655 0.000 1.488 193 H CA -1.637 54.200 56.048 -0.351 0.000 1.173 193 H CB 0.723 30.405 29.762 -0.132 0.000 1.868 193 H HN 0.658 nan 8.280 nan 0.000 0.600 194 F N -0.367 119.606 119.950 0.038 0.000 2.588 194 F HA 0.574 5.101 4.527 0.000 0.000 0.314 194 F C -0.441 175.317 175.800 -0.070 0.000 1.069 194 F CA -1.082 56.890 58.000 -0.047 0.000 0.931 194 F CB 2.627 41.625 39.000 -0.004 0.000 1.260 194 F HN 0.270 nan 8.300 nan 0.000 0.465 195 V N 1.660 121.611 119.914 0.061 0.000 2.443 195 V HA 0.290 4.411 4.120 0.000 0.000 0.293 195 V C -1.102 174.997 176.094 0.008 0.000 1.021 195 V CA -0.883 61.407 62.300 -0.016 0.000 0.848 195 V CB 1.553 33.326 31.823 -0.082 0.000 0.998 195 V HN 0.589 nan 8.190 nan 0.000 0.424 196 D N 3.943 124.352 120.400 0.015 0.000 2.317 196 D HA 0.390 5.030 4.640 0.000 0.000 0.252 196 D C -0.148 176.196 176.300 0.073 0.000 1.174 196 D CA 0.350 54.366 54.000 0.027 0.000 0.866 196 D CB 0.919 41.721 40.800 0.003 0.000 1.127 196 D HN 0.905 nan 8.370 nan 0.000 0.467 197 H N -0.806 118.215 119.070 -0.083 0.000 2.946 197 H HA 0.711 5.267 4.556 0.000 0.000 0.365 197 H C -0.886 174.424 175.328 -0.031 0.000 1.197 197 H CA -1.271 54.734 56.048 -0.072 0.000 1.131 197 H CB 1.752 31.445 29.762 -0.114 0.000 1.849 197 H HN 0.332 nan 8.280 nan 0.000 0.555 198 R N 2.994 123.241 120.500 -0.423 0.000 2.564 198 R HA 0.599 4.939 4.340 0.000 0.000 0.284 198 R C -2.021 174.132 176.300 -0.245 0.000 1.031 198 R CA -0.917 54.974 56.100 -0.348 0.000 0.904 198 R CB 1.601 31.854 30.300 -0.079 0.000 1.199 198 R HN 0.793 nan 8.270 nan 0.000 0.443 199 I N 1.709 122.195 120.570 -0.140 0.000 2.647 199 I HA 0.470 4.640 4.170 0.000 0.000 0.295 199 I C -1.437 174.797 176.117 0.195 0.000 1.078 199 I CA -0.627 60.715 61.300 0.071 0.000 1.048 199 I CB 2.158 40.250 38.000 0.153 0.000 1.239 199 I HN 0.946 nan 8.210 nan 0.000 0.421 200 E N 7.185 127.530 120.200 0.242 0.000 2.331 200 E HA 0.411 4.761 4.350 0.000 0.000 0.275 200 E C -1.593 175.164 176.600 0.262 0.000 0.895 200 E CA -0.725 55.825 56.400 0.249 0.000 0.753 200 E CB 2.047 31.883 29.700 0.227 0.000 1.216 200 E HN 0.575 nan 8.360 nan 0.000 0.434 201 I N 6.262 126.980 120.570 0.247 0.000 2.363 201 I HA 0.049 4.219 4.170 0.000 0.000 0.292 201 I C 1.326 177.539 176.117 0.159 0.000 1.075 201 I CA -0.095 61.340 61.300 0.224 0.000 1.333 201 I CB 0.599 38.754 38.000 0.258 0.000 1.415 201 I HN 0.653 nan 8.210 nan 0.000 0.502 202 L N 5.031 126.327 121.223 0.121 0.000 2.109 202 L HA -0.029 4.311 4.340 0.000 0.000 0.207 202 L C 0.711 177.581 176.870 -0.000 0.000 1.086 202 L CA 1.080 55.952 54.840 0.053 0.000 0.760 202 L CB -0.372 41.706 42.059 0.031 0.000 0.910 202 L HN 0.676 nan 8.230 nan 0.000 0.437 203 N N -1.482 117.209 118.700 -0.015 0.000 2.859 203 N HA 0.289 5.029 4.740 0.000 0.000 0.250 203 N C -1.382 174.045 175.510 -0.137 0.000 1.341 203 N CA -0.618 52.360 53.050 -0.119 0.000 0.881 203 N CB 1.286 39.694 38.487 -0.132 0.000 1.516 203 N HN 0.179 nan 8.380 nan 0.000 0.503 204 H N -1.753 117.144 119.070 -0.288 0.000 3.046 204 H HA 0.525 5.081 4.556 0.000 0.000 0.361 204 H C -1.228 173.851 175.328 -0.416 0.000 1.235 204 H CA -0.920 54.844 56.048 -0.472 0.000 1.146 204 H CB 0.772 29.946 29.762 -0.980 0.000 1.859 204 H HN 0.448 nan 8.280 nan 0.000 0.548 205 D N 0.240 120.485 120.400 -0.259 0.000 2.478 205 D HA 0.078 4.718 4.640 0.000 0.000 0.269 205 D C 1.438 177.669 176.300 -0.115 0.000 1.232 205 D CA -0.418 53.464 54.000 -0.196 0.000 1.059 205 D CB 0.815 41.540 40.800 -0.124 0.000 1.104 205 D HN 0.497 nan 8.370 nan 0.000 0.566 206 K N -0.472 119.886 120.400 -0.070 0.000 2.034 206 K HA -0.180 4.140 4.320 0.000 0.000 0.214 206 K C 0.644 177.268 176.600 0.041 0.000 1.051 206 K CA 2.015 58.297 56.287 -0.008 0.000 0.931 206 K CB -0.994 31.497 32.500 -0.014 0.000 0.715 206 K HN 0.577 nan 8.250 nan 0.000 0.446 207 D N -1.544 118.875 120.400 0.031 0.000 2.388 207 D HA 0.200 4.840 4.640 0.000 0.000 0.221 207 D C -0.484 175.932 176.300 0.193 0.000 1.133 207 D CA -0.166 53.894 54.000 0.100 0.000 0.831 207 D CB -0.036 40.781 40.800 0.028 0.000 0.962 207 D HN 0.514 nan 8.370 nan 0.000 0.502 208 Y N -0.122 120.121 120.300 -0.096 0.000 4.177 208 Y HA -0.296 4.254 4.550 0.000 0.000 0.227 208 Y C 1.394 177.211 175.900 -0.138 0.000 1.154 208 Y CA 0.044 58.019 58.100 -0.207 0.000 1.887 208 Y CB -2.160 36.102 38.460 -0.330 0.000 1.594 208 Y HN 0.111 nan 8.280 nan 0.000 0.668 209 N N 0.712 119.425 118.700 0.022 0.000 2.331 209 N HA -0.049 4.691 4.740 0.000 0.000 0.180 209 N C 0.270 175.785 175.510 0.009 0.000 1.019 209 N CA 1.294 54.366 53.050 0.036 0.000 0.881 209 N CB 0.110 38.608 38.487 0.018 0.000 0.972 209 N HN 0.448 nan 8.380 nan 0.000 0.435 210 K N 0.804 121.172 120.400 -0.053 0.000 2.502 210 K HA 0.485 4.805 4.320 0.000 0.000 0.254 210 K C -1.194 175.327 176.600 -0.131 0.000 0.947 210 K CA -0.381 55.864 56.287 -0.071 0.000 0.834 210 K CB 2.852 35.313 32.500 -0.066 0.000 1.112 210 K HN -0.276 nan 8.250 nan 0.000 0.427 211 V N 1.782 121.617 119.914 -0.132 0.000 2.841 211 V HA 0.382 4.502 4.120 0.000 0.000 0.310 211 V C -0.517 175.540 176.094 -0.061 0.000 1.090 211 V CA -0.742 61.463 62.300 -0.158 0.000 0.930 211 V CB 2.474 34.071 31.823 -0.377 0.000 1.014 211 V HN 0.725 nan 8.190 nan 0.000 0.425 212 T N 3.291 117.833 114.554 -0.021 0.000 2.779 212 T HA 0.634 4.984 4.350 0.000 0.000 0.280 212 T C -0.515 174.248 174.700 0.104 0.000 0.987 212 T CA -0.346 61.772 62.100 0.030 0.000 0.966 212 T CB 1.575 70.450 68.868 0.012 0.000 0.933 212 T HN 0.353 nan 8.240 nan 0.000 0.442 213 V N 3.843 123.849 119.914 0.153 0.000 2.581 213 V HA 0.559 4.679 4.120 0.000 0.000 0.303 213 V C -1.113 175.128 176.094 0.244 0.000 1.041 213 V CA -0.854 61.586 62.300 0.232 0.000 0.907 213 V CB 1.592 33.599 31.823 0.307 0.000 0.994 213 V HN 0.843 nan 8.190 nan 0.000 0.442 214 Y N 3.256 123.622 120.300 0.110 0.000 2.477 214 Y HA 0.670 5.220 4.550 0.000 0.000 0.347 214 Y C -0.442 175.511 175.900 0.088 0.000 0.981 214 Y CA -0.591 57.552 58.100 0.072 0.000 1.033 214 Y CB 1.730 40.220 38.460 0.050 0.000 1.245 214 Y HN 0.700 nan 8.280 nan 0.000 0.455 215 E N 3.193 122.969 120.200 -0.705 0.000 2.356 215 E HA 0.571 4.921 4.350 0.000 0.000 0.275 215 E C -1.835 174.371 176.600 -0.657 0.000 0.904 215 E CA -0.647 55.486 56.400 -0.446 0.000 0.757 215 E CB 2.002 31.636 29.700 -0.110 0.000 1.232 215 E HN 0.687 nan 8.360 nan 0.000 0.442 216 S N 1.509 117.019 115.700 -0.318 0.000 2.536 216 S HA 0.915 5.385 4.470 0.000 0.000 0.287 216 S C -1.075 173.515 174.600 -0.017 0.000 1.101 216 S CA -0.579 57.527 58.200 -0.157 0.000 0.950 216 S CB 1.840 65.020 63.200 -0.033 0.000 1.056 216 S HN 0.642 nan 8.310 nan 0.000 0.481 217 A N 1.523 124.350 122.820 0.011 0.000 2.488 217 A HA 0.814 5.134 4.320 0.000 0.000 0.295 217 A C -1.219 176.369 177.584 0.007 0.000 1.045 217 A CA -0.753 51.301 52.037 0.028 0.000 0.703 217 A CB 1.659 20.663 19.000 0.006 0.000 1.271 217 A HN 1.808 nan 8.150 nan 0.000 0.400 218 V N 2.100 122.001 119.914 -0.022 0.000 2.733 218 V HA 0.781 4.901 4.120 0.000 0.000 0.306 218 V C 0.130 176.137 176.094 -0.145 0.000 1.084 218 V CA 0.115 62.375 62.300 -0.067 0.000 0.905 218 V CB 1.564 33.365 31.823 -0.036 0.000 1.010 218 V HN 1.992 nan 8.190 nan 0.000 0.424 219 A N 6.842 129.471 122.820 -0.319 0.000 2.371 219 A HA 0.967 5.287 4.320 0.000 0.000 0.257 219 A C 0.067 177.443 177.584 -0.348 0.000 1.089 219 A CA -0.078 51.692 52.037 -0.446 0.000 0.794 219 A CB 0.533 18.812 19.000 -1.201 0.000 1.029 219 A HN 1.233 nan 8.150 nan 0.000 0.488 220 R N -0.223 120.132 120.500 -0.241 0.000 2.762 220 R HA 0.561 4.901 4.340 0.000 0.000 0.271 220 R C -1.382 174.772 176.300 -0.243 0.000 1.038 220 R CA -0.971 54.880 56.100 -0.415 0.000 0.906 220 R CB 0.285 30.463 30.300 -0.202 0.000 1.259 220 R HN 0.521 nan 8.270 nan 0.000 0.457 221 Y N 0.000 120.380 120.300 0.134 0.000 2.660 221 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 221 Y CA 0.000 58.218 58.100 0.196 0.000 1.940 221 Y CB 0.000 38.506 38.460 0.077 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758