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 2rbc_1_A DATA FIRST_RESID 6 DATA SEQUENCE GGKHVLCVGA AVLDTLFRVA DXPKGEGKVL PYEVLQIAEG XASSAAYAVH DATA SEQUENCE RXGGRASLWG AVGDDETGTR ILRDLSESGI DTSGXTVAPG ARSALSTIII DATA SEQUENCE DNRGERLIVP FYDHRLHEKK RACTPEDIAL FDAVLVDVRW PELALDVLTV DATA SEQUENCE ARALGKPAIL DGDVAPVETL EGLAPAATHI VFSEPAATRL TGLETVKDXL DATA SEQUENCE PVLHARYPQT FIAVTAGPAG CWWTEADDPT VHFQTTXQVE AVDTLAAGDI DATA SEQUENCE FHGTFALAXA EGXQSRAAVR LSSVAAALKC TVFGGRIGAP TREETEEAXR DATA SEQUENCE QWLERE 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 3.966 3.960 0.009 0.000 0.244 6 G C 0.000 174.870 174.900 -0.051 0.000 0.946 6 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 7 G N -0.527 108.245 108.800 -0.047 0.000 2.705 7 G HA2 0.262 4.228 3.960 0.009 0.000 0.686 7 G HA3 0.262 4.228 3.960 0.009 0.000 0.686 7 G C -0.488 174.394 174.900 -0.030 0.000 1.285 7 G CA 0.005 45.075 45.100 -0.048 0.000 0.800 7 G HN 0.668 nan 8.290 nan 0.000 0.611 8 K N 0.540 120.926 120.400 -0.023 0.000 2.319 8 K HA 0.177 4.503 4.320 0.009 0.000 0.265 8 K C 0.407 177.058 176.600 0.084 0.000 1.000 8 K CA -0.150 56.145 56.287 0.014 0.000 0.943 8 K CB 0.650 33.139 32.500 -0.019 0.000 0.950 8 K HN 0.727 nan 8.250 nan 0.000 0.485 9 H N 0.757 119.838 119.070 0.018 0.000 2.541 9 H HA 0.320 4.883 4.556 0.011 0.000 0.316 9 H C -1.021 174.385 175.328 0.130 0.000 1.043 9 H CA -0.816 55.285 56.048 0.088 0.000 1.232 9 H CB 0.851 30.675 29.762 0.104 0.000 1.406 9 H HN 0.077 nan 8.280 nan 0.000 0.469 10 V N 6.624 126.703 119.914 0.274 0.000 2.417 10 V HA 0.089 4.215 4.120 0.009 0.000 0.291 10 V C -0.315 175.639 176.094 -0.233 0.000 1.024 10 V CA -0.858 61.432 62.300 -0.017 0.000 0.861 10 V CB 1.476 33.272 31.823 -0.045 0.000 0.985 10 V HN 0.541 nan 8.190 nan 0.000 0.436 11 L N 6.114 126.900 121.223 -0.729 0.000 2.313 11 L HA 0.466 4.812 4.340 0.009 0.000 0.282 11 L C -0.172 176.327 176.870 -0.618 0.000 1.092 11 L CA 0.497 54.676 54.840 -1.102 0.000 0.831 11 L CB 0.336 41.244 42.059 -1.918 0.000 1.159 11 L HN 0.782 nan 8.230 nan 0.000 0.442 12 C N 4.490 123.532 119.300 -0.431 0.000 2.355 12 C HA 0.762 5.227 4.460 0.009 0.000 0.332 12 C C -0.176 174.684 174.990 -0.215 0.000 1.255 12 C CA -0.932 57.941 59.018 -0.241 0.000 1.792 12 C CB 1.175 28.856 27.740 -0.098 0.000 2.300 12 C HN 0.606 nan 8.230 nan 0.000 0.515 13 V N 3.145 122.976 119.914 -0.138 0.000 2.531 13 V HA 0.947 5.072 4.120 0.009 0.000 0.301 13 V C 0.537 176.666 176.094 0.059 0.000 1.034 13 V CA 0.757 63.043 62.300 -0.024 0.000 0.865 13 V CB 0.975 32.746 31.823 -0.087 0.000 0.995 13 V HN 1.343 nan 8.190 nan 0.000 0.424 14 G N 3.452 112.360 108.800 0.181 0.000 2.350 14 G HA2 0.450 4.415 3.960 0.009 0.000 0.085 14 G HA3 0.450 4.415 3.960 0.009 0.000 0.085 14 G C -0.143 174.868 174.900 0.185 0.000 1.159 14 G CA 0.138 45.344 45.100 0.177 0.000 1.146 14 G HN 1.315 nan 8.290 nan 0.000 0.449 15 A N -0.084 122.801 122.820 0.107 0.000 2.477 15 A HA 0.754 5.079 4.320 0.009 0.000 0.246 15 A C 0.493 178.141 177.584 0.107 0.000 1.078 15 A CA 1.329 53.428 52.037 0.102 0.000 0.770 15 A CB 0.200 19.226 19.000 0.043 0.000 1.011 15 A HN 2.400 nan 8.150 nan 0.000 0.494 16 A N 2.626 125.512 122.820 0.111 0.000 2.499 16 A HA 0.592 4.917 4.320 0.009 0.000 0.280 16 A C -0.980 176.647 177.584 0.071 0.000 1.135 16 A CA -0.316 51.774 52.037 0.087 0.000 0.744 16 A CB 0.919 19.980 19.000 0.102 0.000 1.213 16 A HN 1.213 nan 8.150 nan 0.000 0.434 17 V N 2.665 122.610 119.914 0.052 0.000 2.686 17 V HA 0.411 4.537 4.120 0.009 0.000 0.306 17 V C -0.692 175.422 176.094 0.033 0.000 1.065 17 V CA -0.577 61.755 62.300 0.054 0.000 0.894 17 V CB 1.889 33.744 31.823 0.053 0.000 1.004 17 V HN 0.826 nan 8.190 nan 0.000 0.424 18 L N 4.186 125.433 121.223 0.039 0.000 2.363 18 L HA 0.482 4.828 4.340 0.009 0.000 0.286 18 L C -0.285 176.594 176.870 0.015 0.000 1.106 18 L CA 0.430 55.279 54.840 0.015 0.000 0.859 18 L CB 0.033 42.101 42.059 0.016 0.000 1.223 18 L HN 0.564 nan 8.230 nan 0.000 0.446 19 D N 2.964 123.357 120.400 -0.012 0.000 2.256 19 D HA 0.325 4.971 4.640 0.009 0.000 0.250 19 D C -0.317 175.945 176.300 -0.063 0.000 1.093 19 D CA 0.028 54.015 54.000 -0.021 0.000 0.882 19 D CB 1.339 42.116 40.800 -0.039 0.000 1.185 19 D HN 0.435 nan 8.370 nan 0.000 0.437 20 T N 2.722 117.236 114.554 -0.068 0.000 2.772 20 T HA 0.409 4.764 4.350 0.009 0.000 0.288 20 T C 0.154 174.707 174.700 -0.246 0.000 0.994 20 T CA -0.616 61.355 62.100 -0.213 0.000 0.951 20 T CB 0.410 69.123 68.868 -0.257 0.000 0.933 20 T HN 0.066 nan 8.240 nan 0.000 0.447 21 L N 4.183 125.244 121.223 -0.270 0.000 2.276 21 L HA 0.542 4.887 4.340 0.009 0.000 0.286 21 L C -0.866 175.939 176.870 -0.108 0.000 1.024 21 L CA -0.759 54.031 54.840 -0.084 0.000 0.826 21 L CB 0.485 42.509 42.059 -0.059 0.000 1.211 21 L HN 0.563 nan 8.230 nan 0.000 0.422 22 F N 2.582 122.583 119.950 0.084 0.000 2.388 22 F HA 0.433 4.965 4.527 0.009 0.000 0.358 22 F C 0.613 176.376 175.800 -0.061 0.000 1.122 22 F CA -0.503 57.500 58.000 0.005 0.000 1.056 22 F CB 1.222 40.215 39.000 -0.011 0.000 1.155 22 F HN 0.392 nan 8.300 nan 0.000 0.461 23 R N 3.886 124.311 120.500 -0.126 0.000 2.202 23 R HA 0.627 4.972 4.340 0.009 0.000 0.334 23 R C -1.013 174.926 176.300 -0.602 0.000 1.036 23 R CA -0.432 55.369 56.100 -0.499 0.000 0.878 23 R CB 0.825 30.430 30.300 -1.159 0.000 1.067 23 R HN 0.607 nan 8.270 nan 0.000 0.457 24 V N 0.805 120.574 119.914 -0.241 0.000 3.074 24 V HA 0.696 4.821 4.120 0.009 0.000 0.314 24 V C 0.555 176.775 176.094 0.210 0.000 1.117 24 V CA -0.396 61.902 62.300 -0.002 0.000 1.014 24 V CB 1.659 33.500 31.823 0.031 0.000 1.057 24 V HN 0.801 nan 8.190 nan 0.000 0.438 25 A N 1.118 124.101 122.820 0.272 0.000 1.832 25 A HA 0.172 4.497 4.320 0.009 0.000 0.214 25 A C 0.904 178.550 177.584 0.105 0.000 1.204 25 A CA 1.443 53.592 52.037 0.188 0.000 0.606 25 A CB -0.598 18.463 19.000 0.102 0.000 0.849 25 A HN 0.954 nan 8.150 nan 0.000 0.445 29 K N 0.155 120.555 120.400 0.001 0.000 2.706 29 K HA 0.608 4.934 4.320 0.009 0.000 0.203 29 K C 0.420 177.020 176.600 0.001 0.000 1.102 29 K CA 0.456 56.745 56.287 0.003 0.000 1.058 29 K CB 1.568 34.071 32.500 0.006 0.000 0.779 29 K HN 1.021 nan 8.250 nan 0.000 0.483 30 G N 1.385 110.183 108.800 -0.004 0.000 2.362 30 G HA2 -0.005 3.961 3.960 0.009 0.000 0.288 30 G HA3 -0.005 3.961 3.960 0.009 0.000 0.288 30 G C -1.366 173.527 174.900 -0.011 0.000 1.305 30 G CA -0.843 44.254 45.100 -0.005 0.000 0.910 30 G HN 0.111 nan 8.290 nan 0.000 0.518 31 E N -0.459 119.735 120.200 -0.010 0.000 2.447 31 E HA 0.541 4.896 4.350 0.009 0.000 0.259 31 E C 1.024 177.614 176.600 -0.016 0.000 1.196 31 E CA 0.946 57.337 56.400 -0.014 0.000 0.995 31 E CB 0.676 30.369 29.700 -0.011 0.000 0.974 31 E HN 2.414 nan 8.360 nan 0.000 0.465 32 G N 0.150 108.938 108.800 -0.020 0.000 2.317 32 G HA2 -0.011 3.955 3.960 0.009 0.000 0.196 32 G HA3 -0.011 3.955 3.960 0.009 0.000 0.196 32 G C -1.173 173.710 174.900 -0.029 0.000 1.255 32 G CA -0.250 44.838 45.100 -0.020 0.000 1.243 32 G HN 0.804 nan 8.290 nan 0.000 0.535 33 K N -1.017 119.366 120.400 -0.028 0.000 2.525 33 K HA 0.658 4.984 4.320 0.009 0.000 0.254 33 K C -1.932 174.648 176.600 -0.033 0.000 0.934 33 K CA -0.699 55.565 56.287 -0.037 0.000 0.802 33 K CB 2.583 35.066 32.500 -0.028 0.000 1.295 33 K HN 1.246 nan 8.250 nan 0.000 0.433 34 V N 6.042 125.927 119.914 -0.050 0.000 2.638 34 V HA 0.471 4.596 4.120 0.009 0.000 0.306 34 V C -1.257 174.818 176.094 -0.032 0.000 1.052 34 V CA -0.860 61.420 62.300 -0.033 0.000 0.885 34 V CB 1.560 33.362 31.823 -0.034 0.000 0.999 34 V HN 0.760 nan 8.190 nan 0.000 0.424 35 L N 9.155 130.382 121.223 0.007 0.000 2.265 35 L HA 0.524 4.870 4.340 0.009 0.000 0.288 35 L C -2.015 174.892 176.870 0.062 0.000 1.058 35 L CA -1.551 53.307 54.840 0.029 0.000 0.809 35 L CB 1.536 43.620 42.059 0.041 0.000 1.179 35 L HN 0.522 nan 8.230 nan 0.000 0.429 36 P HA 0.099 nan 4.420 nan 0.000 0.278 36 P C -0.507 176.836 177.300 0.073 0.000 1.238 36 P CA -0.270 62.863 63.100 0.056 0.000 0.794 36 P CB 0.672 32.472 31.700 0.168 0.000 0.955 37 Y N -0.882 119.418 120.300 0.000 0.000 2.478 37 Y HA 0.481 5.036 4.550 0.010 0.000 0.261 37 Y C 0.442 176.313 175.900 -0.049 0.000 1.127 37 Y CA -0.338 57.746 58.100 -0.026 0.000 1.288 37 Y CB 0.465 38.898 38.460 -0.046 0.000 1.084 37 Y HN 0.322 nan 8.280 nan 0.000 0.530 38 E N 0.644 120.659 120.200 -0.308 0.000 2.321 38 E HA 0.606 4.961 4.350 0.009 0.000 0.278 38 E C -2.087 174.411 176.600 -0.170 0.000 0.902 38 E CA -0.918 55.349 56.400 -0.222 0.000 0.758 38 E CB 2.687 32.157 29.700 -0.384 0.000 1.213 38 E HN -0.013 nan 8.360 nan 0.000 0.426 39 V N 4.128 124.001 119.914 -0.068 0.000 2.638 39 V HA 0.513 4.639 4.120 0.009 0.000 0.306 39 V C -1.145 174.910 176.094 -0.064 0.000 1.052 39 V CA -0.821 61.408 62.300 -0.118 0.000 0.885 39 V CB 1.646 33.366 31.823 -0.172 0.000 0.999 39 V HN 0.600 nan 8.190 nan 0.000 0.424 40 L N 4.366 125.545 121.223 -0.072 0.000 2.409 40 L HA 0.589 4.935 4.340 0.009 0.000 0.272 40 L C -0.459 176.323 176.870 -0.147 0.000 0.980 40 L CA 0.069 54.871 54.840 -0.064 0.000 0.826 40 L CB 2.096 44.145 42.059 -0.016 0.000 1.268 40 L HN 0.711 nan 8.230 nan 0.000 0.407 41 Q N 5.724 125.449 119.800 -0.126 0.000 2.314 41 Q HA 0.581 4.927 4.340 0.009 0.000 0.259 41 Q C -1.178 174.762 176.000 -0.101 0.000 0.951 41 Q CA -0.255 55.477 55.803 -0.118 0.000 0.909 41 Q CB 2.541 31.221 28.738 -0.097 0.000 1.236 41 Q HN 0.674 nan 8.270 nan 0.000 0.444 42 I N 1.041 121.548 120.570 -0.105 0.000 2.607 42 I HA 0.498 4.674 4.170 0.009 0.000 0.290 42 I C -1.255 174.808 176.117 -0.090 0.000 1.129 42 I CA -0.715 60.517 61.300 -0.113 0.000 1.042 42 I CB 1.570 39.481 38.000 -0.149 0.000 1.242 42 I HN 0.672 nan 8.210 nan 0.000 0.421 43 A N 7.128 129.897 122.820 -0.085 0.000 2.354 43 A HA 0.604 4.930 4.320 0.009 0.000 0.281 43 A C -0.097 177.446 177.584 -0.069 0.000 1.174 43 A CA 0.113 52.116 52.037 -0.057 0.000 0.828 43 A CB 0.154 19.129 19.000 -0.041 0.000 1.099 43 A HN 0.873 nan 8.150 nan 0.000 0.516 44 E N 2.097 122.275 120.200 -0.037 0.000 1.958 44 E HA 0.743 5.099 4.350 0.009 0.000 0.166 44 E C 0.149 176.754 176.600 0.009 0.000 1.340 44 E CA -0.681 55.703 56.400 -0.027 0.000 0.910 44 E CB 0.370 30.038 29.700 -0.054 0.000 2.030 44 E HN 2.014 nan 8.360 nan 0.000 0.534 48 S N 0.805 116.550 115.700 0.075 0.000 2.368 48 S HA -0.069 4.406 4.470 0.009 0.000 0.224 48 S C 2.023 176.683 174.600 0.099 0.000 1.029 48 S CA 1.832 60.078 58.200 0.078 0.000 0.988 48 S CB -0.144 63.090 63.200 0.057 0.000 0.838 48 S HN 0.588 nan 8.310 nan 0.000 0.462 49 S N 1.570 117.326 115.700 0.093 0.000 2.383 49 S HA 0.045 4.521 4.470 0.009 0.000 0.227 49 S C 2.258 176.951 174.600 0.155 0.000 1.026 49 S CA 0.832 59.109 58.200 0.129 0.000 0.981 49 S CB -0.424 62.828 63.200 0.086 0.000 0.818 49 S HN 0.579 nan 8.310 nan 0.000 0.472 50 A N 1.824 124.715 122.820 0.119 0.000 1.883 50 A HA 0.036 4.362 4.320 0.009 0.000 0.217 50 A C 2.370 180.006 177.584 0.086 0.000 1.186 50 A CA 1.803 53.903 52.037 0.104 0.000 0.624 50 A CB -1.194 17.870 19.000 0.107 0.000 0.822 50 A HN 0.512 nan 8.150 nan 0.000 0.444 51 A N -1.434 121.440 122.820 0.091 0.000 1.883 51 A HA -0.169 4.156 4.320 0.009 0.000 0.217 51 A C 2.163 179.836 177.584 0.148 0.000 1.186 51 A CA 1.843 53.935 52.037 0.092 0.000 0.624 51 A CB -0.940 18.110 19.000 0.082 0.000 0.822 51 A HN 0.746 nan 8.150 nan 0.000 0.444 52 Y N 0.751 121.081 120.300 0.049 0.000 2.165 52 Y HA -0.168 4.387 4.550 0.008 0.000 0.286 52 Y C 2.672 178.624 175.900 0.087 0.000 1.155 52 Y CA 1.220 59.364 58.100 0.074 0.000 1.164 52 Y CB -0.698 37.790 38.460 0.045 0.000 0.978 52 Y HN 0.316 nan 8.280 nan 0.000 0.513 53 A N -0.739 122.071 122.820 -0.016 0.000 1.902 53 A HA -0.159 4.167 4.320 0.009 0.000 0.217 53 A C 2.411 179.923 177.584 -0.119 0.000 1.181 53 A CA 1.993 53.959 52.037 -0.119 0.000 0.623 53 A CB -1.351 17.631 19.000 -0.031 0.000 0.818 53 A HN 0.329 nan 8.150 nan 0.000 0.443 54 V N -0.172 119.716 119.914 -0.043 0.000 2.287 54 V HA -0.339 3.786 4.120 0.009 0.000 0.248 54 V C 2.515 178.580 176.094 -0.049 0.000 1.053 54 V CA 2.693 64.970 62.300 -0.040 0.000 1.027 54 V CB -1.054 30.771 31.823 0.003 0.000 0.646 54 V HN 0.895 nan 8.190 nan 0.000 0.447 55 H N 0.630 119.632 119.070 -0.114 0.000 2.290 55 H HA -0.083 4.478 4.556 0.009 0.000 0.298 55 H C 1.704 176.920 175.328 -0.187 0.000 1.087 55 H CA 1.395 57.367 56.048 -0.126 0.000 1.291 55 H CB -0.046 29.661 29.762 -0.092 0.000 1.369 55 H HN 0.213 nan 8.280 nan 0.000 0.492 59 G N -0.120 108.621 108.800 -0.097 0.000 2.557 59 G HA2 0.631 4.596 3.960 0.009 0.000 0.302 59 G HA3 0.631 4.596 3.960 0.009 0.000 0.302 59 G C -0.575 174.315 174.900 -0.017 0.000 1.311 59 G CA -0.852 44.218 45.100 -0.050 0.000 1.030 59 G HN 0.226 nan 8.290 nan 0.000 0.509 60 R N -0.673 119.819 120.500 -0.014 0.000 2.393 60 R HA 0.600 4.946 4.340 0.009 0.000 0.310 60 R C -0.552 175.794 176.300 0.076 0.000 0.968 60 R CA -0.388 55.671 56.100 -0.068 0.000 0.867 60 R CB 1.917 32.010 30.300 -0.346 0.000 1.124 60 R HN 0.580 nan 8.270 nan 0.000 0.450 61 A N 1.844 124.726 122.820 0.102 0.000 2.343 61 A HA 0.634 4.960 4.320 0.009 0.000 0.316 61 A C -0.773 176.943 177.584 0.219 0.000 1.104 61 A CA -0.561 51.580 52.037 0.172 0.000 0.768 61 A CB 1.712 20.778 19.000 0.110 0.000 1.213 61 A HN 0.603 nan 8.150 nan 0.000 0.456 62 S N 0.447 116.285 115.700 0.229 0.000 2.536 62 S HA 0.738 5.214 4.470 0.009 0.000 0.298 62 S C -1.133 173.455 174.600 -0.021 0.000 1.083 62 S CA -0.436 57.870 58.200 0.177 0.000 0.995 62 S CB 1.502 64.880 63.200 0.297 0.000 1.058 62 S HN 0.839 nan 8.310 nan 0.000 0.488 63 L N 2.418 123.691 121.223 0.083 0.000 2.385 63 L HA 0.693 5.038 4.340 0.009 0.000 0.273 63 L C -2.097 174.971 176.870 0.331 0.000 0.990 63 L CA -0.225 54.670 54.840 0.093 0.000 0.821 63 L CB 1.007 43.138 42.059 0.120 0.000 1.279 63 L HN 0.645 nan 8.230 nan 0.000 0.412 64 W N 4.759 126.080 121.300 0.035 0.000 2.475 64 W HA 0.843 5.511 4.660 0.013 0.000 0.317 64 W C 0.339 176.990 176.519 0.221 0.000 1.046 64 W CA -1.069 56.332 57.345 0.094 0.000 1.215 64 W CB 1.593 31.045 29.460 -0.014 0.000 1.335 64 W HN 0.789 nan 8.180 nan 0.000 0.471 65 G N 0.297 109.441 108.800 0.574 0.000 2.506 65 G HA2 0.707 4.672 3.960 0.009 0.000 0.292 65 G HA3 0.707 4.672 3.960 0.009 0.000 0.292 65 G C -2.175 172.970 174.900 0.407 0.000 1.425 65 G CA -0.530 44.891 45.100 0.536 0.000 0.788 65 G HN 0.583 nan 8.290 nan 0.000 0.490 66 A N -0.766 122.165 122.820 0.185 0.000 2.386 66 A HA 0.947 5.273 4.320 0.009 0.000 0.311 66 A C -0.116 177.438 177.584 -0.050 0.000 1.068 66 A CA -0.181 51.837 52.037 -0.031 0.000 0.743 66 A CB 1.642 20.404 19.000 -0.398 0.000 1.258 66 A HN 2.217 nan 8.150 nan 0.000 0.429 67 V N -0.448 119.439 119.914 -0.045 0.000 3.074 67 V HA 0.991 5.116 4.120 0.009 0.000 0.314 67 V C 0.504 176.553 176.094 -0.076 0.000 1.117 67 V CA -0.255 62.017 62.300 -0.047 0.000 1.014 67 V CB 1.233 33.055 31.823 -0.002 0.000 1.057 67 V HN 1.382 nan 8.190 nan 0.000 0.438 68 G N -0.328 108.432 108.800 -0.067 0.000 2.562 68 G HA2 0.365 4.330 3.960 0.009 0.000 0.275 68 G HA3 0.365 4.330 3.960 0.009 0.000 0.275 68 G C -0.483 174.395 174.900 -0.037 0.000 1.196 68 G CA -0.175 44.886 45.100 -0.065 0.000 0.908 68 G HN 0.896 nan 8.290 nan 0.000 0.524 69 D N 0.460 120.839 120.400 -0.036 0.000 2.688 69 D HA 0.216 4.861 4.640 0.009 0.000 0.228 69 D C -0.322 175.966 176.300 -0.021 0.000 1.116 69 D CA -0.346 53.639 54.000 -0.024 0.000 1.023 69 D CB -0.324 40.462 40.800 -0.024 0.000 1.100 69 D HN 0.409 nan 8.370 nan 0.000 0.487 70 D N -1.480 118.910 120.400 -0.017 0.000 2.652 70 D HA 0.159 4.805 4.640 0.009 0.000 0.285 70 D C 0.821 177.114 176.300 -0.011 0.000 1.173 70 D CA -0.628 53.363 54.000 -0.015 0.000 0.981 70 D CB 0.495 41.285 40.800 -0.017 0.000 1.440 70 D HN -0.062 nan 8.370 nan 0.000 0.485 71 E N -0.669 119.523 120.200 -0.013 0.000 2.106 71 E HA -0.105 4.251 4.350 0.009 0.000 0.192 71 E C 1.430 178.026 176.600 -0.007 0.000 0.984 71 E CA 1.702 58.096 56.400 -0.011 0.000 0.806 71 E CB -0.154 29.538 29.700 -0.014 0.000 0.750 71 E HN 0.520 nan 8.360 nan 0.000 0.458 72 T N 0.189 114.740 114.554 -0.004 0.000 2.720 72 T HA -0.155 4.201 4.350 0.009 0.000 0.268 72 T C 1.900 176.605 174.700 0.008 0.000 1.037 72 T CA 1.228 63.331 62.100 0.005 0.000 1.144 72 T CB -0.567 68.312 68.868 0.018 0.000 0.864 72 T HN 0.385 nan 8.240 nan 0.000 0.444 73 G N 1.128 109.931 108.800 0.006 0.000 2.418 73 G HA2 -0.215 3.750 3.960 0.009 0.000 0.217 73 G HA3 -0.215 3.750 3.960 0.009 0.000 0.217 73 G C 1.723 176.627 174.900 0.006 0.000 1.158 73 G CA 1.406 46.510 45.100 0.006 0.000 0.771 73 G HN 0.451 nan 8.290 nan 0.000 0.545 74 T N 0.111 114.666 114.554 0.002 0.000 2.720 74 T HA -0.111 4.244 4.350 0.009 0.000 0.268 74 T C 2.337 177.037 174.700 0.001 0.000 1.037 74 T CA 1.423 63.524 62.100 0.002 0.000 1.144 74 T CB -0.082 68.785 68.868 -0.002 0.000 0.864 74 T HN 0.332 nan 8.240 nan 0.000 0.444 75 R N 0.420 120.919 120.500 -0.002 0.000 2.073 75 R HA 0.083 4.428 4.340 0.009 0.000 0.229 75 R C 2.364 178.660 176.300 -0.006 0.000 1.120 75 R CA 0.984 57.080 56.100 -0.006 0.000 0.967 75 R CB -0.352 29.943 30.300 -0.009 0.000 0.862 75 R HN 0.371 nan 8.270 nan 0.000 0.436 76 I N 0.746 121.316 120.570 0.001 0.000 2.163 76 I HA -0.329 3.847 4.170 0.009 0.000 0.243 76 I C 2.098 178.221 176.117 0.009 0.000 1.085 76 I CA 1.349 62.652 61.300 0.005 0.000 1.347 76 I CB -0.266 37.745 38.000 0.019 0.000 1.044 76 I HN 0.226 nan 8.210 nan 0.000 0.408 77 L N 0.226 121.459 121.223 0.016 0.000 2.042 77 L HA -0.233 4.112 4.340 0.009 0.000 0.210 77 L C 2.786 179.663 176.870 0.013 0.000 1.076 77 L CA 1.461 56.315 54.840 0.023 0.000 0.749 77 L CB -0.635 41.439 42.059 0.027 0.000 0.893 77 L HN 0.247 nan 8.230 nan 0.000 0.432 78 R N 0.197 120.699 120.500 0.004 0.000 2.073 78 R HA -0.216 4.130 4.340 0.009 0.000 0.234 78 R C 2.090 178.382 176.300 -0.013 0.000 1.134 78 R CA 2.028 58.127 56.100 -0.003 0.000 0.952 78 R CB -0.281 30.016 30.300 -0.005 0.000 0.850 78 R HN 0.269 nan 8.270 nan 0.000 0.433 79 D N 0.362 120.749 120.400 -0.022 0.000 2.084 79 D HA -0.153 4.493 4.640 0.009 0.000 0.194 79 D C 2.054 178.325 176.300 -0.048 0.000 0.990 79 D CA 1.405 55.380 54.000 -0.042 0.000 0.826 79 D CB -0.125 40.642 40.800 -0.055 0.000 0.971 79 D HN 0.312 nan 8.370 nan 0.000 0.453 80 L N 0.415 121.619 121.223 -0.030 0.000 2.017 80 L HA -0.175 4.170 4.340 0.009 0.000 0.208 80 L C 2.673 179.537 176.870 -0.010 0.000 1.073 80 L CA 1.575 56.404 54.840 -0.019 0.000 0.745 80 L CB -0.642 41.425 42.059 0.014 0.000 0.894 80 L HN 0.115 nan 8.230 nan 0.000 0.432 81 S N -0.846 114.853 115.700 -0.002 0.000 2.406 81 S HA -0.151 4.324 4.470 0.009 0.000 0.228 81 S C 1.651 176.235 174.600 -0.026 0.000 1.020 81 S CA 0.771 58.967 58.200 -0.006 0.000 0.965 81 S CB -0.357 62.849 63.200 0.010 0.000 0.798 81 S HN 0.453 nan 8.310 nan 0.000 0.488 82 E N 1.420 121.606 120.200 -0.023 0.000 2.338 82 E HA 0.034 4.390 4.350 0.009 0.000 0.197 82 E C 1.118 177.701 176.600 -0.028 0.000 1.007 82 E CA 0.824 57.210 56.400 -0.023 0.000 0.849 82 E CB -0.109 29.581 29.700 -0.017 0.000 0.774 82 E HN 0.473 nan 8.360 nan 0.000 0.506 83 S N -0.658 115.018 115.700 -0.039 0.000 2.605 83 S HA 0.166 4.642 4.470 0.009 0.000 0.217 83 S C 1.121 175.676 174.600 -0.075 0.000 0.958 83 S CA 0.461 58.663 58.200 0.003 0.000 0.919 83 S CB 0.882 64.032 63.200 -0.084 0.000 0.780 83 S HN 0.485 nan 8.310 nan 0.000 0.507 84 G N 1.444 110.096 108.800 -0.247 0.000 2.144 84 G HA2 -0.207 3.759 3.960 0.009 0.000 0.218 84 G HA3 -0.207 3.759 3.960 0.009 0.000 0.218 84 G C -0.073 174.617 174.900 -0.351 0.000 0.988 84 G CA -0.433 44.301 45.100 -0.610 0.000 0.659 84 G HN 0.482 nan 8.290 nan 0.000 0.522 85 I N 1.247 121.749 120.570 -0.114 0.000 2.359 85 I HA 0.293 4.468 4.170 0.009 0.000 0.294 85 I C -0.039 176.097 176.117 0.032 0.000 0.987 85 I CA -0.868 60.431 61.300 -0.001 0.000 1.225 85 I CB 1.445 39.477 38.000 0.054 0.000 1.366 85 I HN 0.018 nan 8.210 nan 0.000 0.466 86 D N 4.830 125.276 120.400 0.078 0.000 2.346 86 D HA -0.001 4.645 4.640 0.009 0.000 0.260 86 D C 0.983 177.374 176.300 0.152 0.000 1.252 86 D CA 0.094 54.165 54.000 0.119 0.000 0.895 86 D CB 0.914 41.823 40.800 0.181 0.000 1.097 86 D HN 0.668 nan 8.370 nan 0.000 0.489 87 T N -0.517 114.112 114.554 0.124 0.000 3.105 87 T HA -0.008 4.347 4.350 0.009 0.000 0.253 87 T C 1.665 176.452 174.700 0.144 0.000 1.047 87 T CA 0.242 62.424 62.100 0.136 0.000 0.944 87 T CB -0.148 68.775 68.868 0.092 0.000 1.016 87 T HN 0.234 nan 8.240 nan 0.000 0.544 88 S N 0.648 116.440 115.700 0.152 0.000 2.447 88 S HA 0.208 4.684 4.470 0.009 0.000 0.233 88 S C 1.303 175.982 174.600 0.132 0.000 1.006 88 S CA 0.230 58.506 58.200 0.128 0.000 0.957 88 S CB -0.665 62.608 63.200 0.122 0.000 0.773 88 S HN 0.723 nan 8.310 nan 0.000 0.507 92 V N 2.587 122.514 119.914 0.020 0.000 2.311 92 V HA 0.679 4.805 4.120 0.009 0.000 0.275 92 V C 0.506 176.585 176.094 -0.024 0.000 1.022 92 V CA -0.672 61.624 62.300 -0.007 0.000 0.830 92 V CB 1.034 32.855 31.823 -0.003 0.000 1.012 92 V HN 1.101 nan 8.190 nan 0.000 0.452 93 A N 8.888 131.671 122.820 -0.061 0.000 2.343 93 A HA 0.624 4.949 4.320 0.009 0.000 0.305 93 A C -2.157 175.383 177.584 -0.072 0.000 1.308 93 A CA -1.438 50.551 52.037 -0.080 0.000 0.949 93 A CB -0.072 18.835 19.000 -0.156 0.000 1.148 93 A HN 0.587 nan 8.150 nan 0.000 0.545 94 P HA 0.150 nan 4.420 nan 0.000 0.268 94 P C 1.034 178.300 177.300 -0.056 0.000 1.204 94 P CA 1.506 64.580 63.100 -0.043 0.000 0.768 94 P CB 0.916 32.599 31.700 -0.028 0.000 0.842 95 G N 1.682 110.450 108.800 -0.055 0.000 2.189 95 G HA2 -0.230 3.736 3.960 0.009 0.000 0.267 95 G HA3 -0.230 3.736 3.960 0.009 0.000 0.267 95 G C 0.415 175.260 174.900 -0.092 0.000 0.975 95 G CA 0.276 45.338 45.100 -0.063 0.000 0.644 95 G HN 0.914 nan 8.290 nan 0.000 0.537 96 A N -0.203 122.546 122.820 -0.118 0.000 2.302 96 A HA 0.817 5.142 4.320 0.009 0.000 0.285 96 A C 0.591 178.109 177.584 -0.110 0.000 1.105 96 A CA -0.245 51.691 52.037 -0.168 0.000 0.816 96 A CB 0.532 19.385 19.000 -0.245 0.000 1.067 96 A HN 0.471 nan 8.150 nan 0.000 0.489 97 R N 1.017 121.465 120.500 -0.088 0.000 2.407 97 R HA 0.444 4.790 4.340 0.009 0.000 0.303 97 R C -0.310 176.006 176.300 0.027 0.000 0.981 97 R CA -0.315 55.805 56.100 0.033 0.000 0.905 97 R CB 1.539 31.966 30.300 0.212 0.000 1.099 97 R HN 0.741 nan 8.270 nan 0.000 0.459 98 S N 1.501 117.233 115.700 0.052 0.000 2.572 98 S HA 0.187 4.663 4.470 0.009 0.000 0.279 98 S C 0.163 174.850 174.600 0.145 0.000 1.341 98 S CA -0.611 57.614 58.200 0.042 0.000 1.043 98 S CB 1.163 64.385 63.200 0.036 0.000 0.887 98 S HN 0.687 nan 8.310 nan 0.000 0.516 99 A N 2.041 124.916 122.820 0.091 0.000 2.425 99 A HA 0.576 4.902 4.320 0.009 0.000 0.249 99 A C -0.309 177.385 177.584 0.184 0.000 1.084 99 A CA -0.394 51.731 52.037 0.147 0.000 0.781 99 A CB -0.437 18.646 19.000 0.139 0.000 1.019 99 A HN 0.794 nan 8.150 nan 0.000 0.490 100 L N -0.572 120.805 121.223 0.256 0.000 2.465 100 L HA 0.908 5.253 4.340 0.009 0.000 0.257 100 L C -0.493 176.487 176.870 0.183 0.000 0.988 100 L CA -0.396 54.551 54.840 0.177 0.000 0.827 100 L CB 1.827 43.974 42.059 0.145 0.000 1.397 100 L HN 0.387 nan 8.230 nan 0.000 0.410 101 S N -0.429 115.345 115.700 0.122 0.000 2.549 101 S HA 0.757 5.232 4.470 0.009 0.000 0.280 101 S C -0.691 173.979 174.600 0.118 0.000 1.109 101 S CA -0.698 57.575 58.200 0.122 0.000 0.905 101 S CB 2.048 65.305 63.200 0.094 0.000 1.081 101 S HN 0.769 nan 8.310 nan 0.000 0.477 102 T N 2.490 117.133 114.554 0.148 0.000 2.799 102 T HA 0.572 4.928 4.350 0.009 0.000 0.286 102 T C -0.420 174.386 174.700 0.178 0.000 0.973 102 T CA -0.215 62.013 62.100 0.214 0.000 1.035 102 T CB -0.028 68.998 68.868 0.262 0.000 0.932 102 T HN 0.400 nan 8.240 nan 0.000 0.469 103 I N 4.437 125.126 120.570 0.198 0.000 2.447 103 I HA 0.442 4.617 4.170 0.009 0.000 0.287 103 I C -0.523 175.731 176.117 0.228 0.000 1.023 103 I CA -0.762 60.632 61.300 0.157 0.000 1.083 103 I CB 1.766 39.820 38.000 0.090 0.000 1.245 103 I HN 0.456 nan 8.210 nan 0.000 0.434 104 I N 7.163 127.842 120.570 0.180 0.000 2.312 104 I HA 0.398 4.573 4.170 0.009 0.000 0.290 104 I C -0.311 175.882 176.117 0.127 0.000 1.008 104 I CA -0.312 61.090 61.300 0.169 0.000 1.226 104 I CB 1.034 39.083 38.000 0.081 0.000 1.371 104 I HN 0.368 nan 8.210 nan 0.000 0.468 105 I N 6.009 126.664 120.570 0.142 0.000 2.354 105 I HA 0.223 4.398 4.170 0.009 0.000 0.286 105 I C -0.223 175.945 176.117 0.085 0.000 1.007 105 I CA -0.835 60.545 61.300 0.134 0.000 1.167 105 I CB 1.089 39.228 38.000 0.232 0.000 1.320 105 I HN 0.556 nan 8.210 nan 0.000 0.458 106 D N 4.775 125.223 120.400 0.079 0.000 2.447 106 D HA -0.013 4.633 4.640 0.009 0.000 0.265 106 D C 0.773 177.128 176.300 0.092 0.000 1.250 106 D CA -0.498 53.547 54.000 0.075 0.000 1.046 106 D CB 0.373 41.212 40.800 0.065 0.000 1.095 106 D HN 0.539 nan 8.370 nan 0.000 0.555 107 N N -0.893 117.870 118.700 0.105 0.000 2.521 107 N HA -0.093 4.653 4.740 0.009 0.000 0.188 107 N C 0.670 176.227 175.510 0.079 0.000 1.146 107 N CA 0.276 53.391 53.050 0.108 0.000 0.893 107 N CB -0.264 38.287 38.487 0.107 0.000 0.975 107 N HN 0.375 nan 8.380 nan 0.000 0.451 108 R N -0.631 119.910 120.500 0.070 0.000 2.317 108 R HA 0.234 4.579 4.340 0.009 0.000 0.208 108 R C 0.866 177.206 176.300 0.068 0.000 0.914 108 R CA 0.408 56.544 56.100 0.061 0.000 1.060 108 R CB -0.030 30.300 30.300 0.050 0.000 1.015 108 R HN 0.302 nan 8.270 nan 0.000 0.498 109 G N 1.655 110.506 108.800 0.085 0.000 2.175 109 G HA2 -0.332 3.633 3.960 0.009 0.000 0.265 109 G HA3 -0.332 3.633 3.960 0.009 0.000 0.265 109 G C -0.097 174.851 174.900 0.080 0.000 0.979 109 G CA 0.299 45.456 45.100 0.095 0.000 0.663 109 G HN 0.422 nan 8.290 nan 0.000 0.533 110 E N -0.036 120.206 120.200 0.069 0.000 2.374 110 E HA 0.538 4.894 4.350 0.009 0.000 0.260 110 E C 0.648 177.288 176.600 0.066 0.000 1.101 110 E CA -0.230 56.206 56.400 0.060 0.000 0.907 110 E CB 0.599 30.329 29.700 0.050 0.000 1.014 110 E HN 0.403 nan 8.360 nan 0.000 0.427 111 R N 1.165 121.700 120.500 0.059 0.000 2.686 111 R HA 0.470 4.816 4.340 0.009 0.000 0.286 111 R C -1.225 175.108 176.300 0.055 0.000 0.969 111 R CA -1.116 55.022 56.100 0.064 0.000 0.898 111 R CB 1.397 31.733 30.300 0.060 0.000 1.183 111 R HN 0.264 nan 8.270 nan 0.000 0.456 112 L N 3.707 124.966 121.223 0.060 0.000 2.325 112 L HA 0.510 4.855 4.340 0.009 0.000 0.281 112 L C -1.161 175.747 176.870 0.064 0.000 1.004 112 L CA -0.527 54.344 54.840 0.052 0.000 0.823 112 L CB 1.394 43.478 42.059 0.042 0.000 1.236 112 L HN 0.484 nan 8.230 nan 0.000 0.415 113 I N 6.179 126.784 120.570 0.058 0.000 2.404 113 I HA 0.446 4.622 4.170 0.009 0.000 0.293 113 I C -0.528 175.629 176.117 0.067 0.000 0.992 113 I CA -0.734 60.606 61.300 0.066 0.000 1.149 113 I CB 1.707 39.740 38.000 0.055 0.000 1.315 113 I HN 0.310 nan 8.210 nan 0.000 0.446 114 V N 7.416 127.380 119.914 0.082 0.000 2.327 114 V HA 0.322 4.448 4.120 0.009 0.000 0.272 114 V C -2.427 173.736 176.094 0.114 0.000 1.019 114 V CA -1.146 61.206 62.300 0.088 0.000 0.814 114 V CB 1.530 33.400 31.823 0.077 0.000 1.040 114 V HN 0.605 nan 8.190 nan 0.000 0.440 115 P HA 0.448 nan 4.420 nan 0.000 0.298 115 P C -1.146 176.274 177.300 0.200 0.000 1.314 115 P CA -0.579 62.603 63.100 0.138 0.000 0.854 115 P CB 1.858 33.611 31.700 0.089 0.000 1.019 116 F N 5.164 125.163 119.950 0.082 0.000 2.427 116 F HA 0.550 5.083 4.527 0.010 0.000 0.346 116 F C -1.536 174.349 175.800 0.142 0.000 1.120 116 F CA -0.846 57.204 58.000 0.082 0.000 1.033 116 F CB 0.929 39.953 39.000 0.041 0.000 1.126 116 F HN 0.252 nan 8.300 nan 0.000 0.462 117 Y N 5.906 125.694 120.300 -0.854 0.000 2.361 117 Y HA 0.340 4.895 4.550 0.007 0.000 0.328 117 Y C -1.670 173.745 175.900 -0.808 0.000 1.044 117 Y CA -1.348 56.338 58.100 -0.690 0.000 1.085 117 Y CB 1.044 39.341 38.460 -0.272 0.000 1.194 117 Y HN 0.613 nan 8.280 nan 0.000 0.438 118 D N 4.822 124.380 120.400 -1.403 0.000 2.373 118 D HA 0.111 4.757 4.640 0.009 0.000 0.227 118 D C 1.296 176.791 176.300 -1.343 0.000 1.091 118 D CA -0.027 53.312 54.000 -1.102 0.000 0.840 118 D CB 0.480 40.871 40.800 -0.681 0.000 1.060 118 D HN 0.853 nan 8.370 nan 0.000 0.502 119 H N 3.965 122.479 119.070 -0.928 0.000 2.460 119 H HA -0.105 4.455 4.556 0.007 0.000 0.297 119 H C 0.950 176.054 175.328 -0.373 0.000 1.103 119 H CA 0.757 56.481 56.048 -0.540 0.000 1.292 119 H CB 0.080 29.740 29.762 -0.170 0.000 1.376 119 H HN 0.381 nan 8.280 nan 0.000 0.531 120 R N 0.549 120.533 120.500 -0.860 0.000 2.241 120 R HA -0.010 4.335 4.340 0.009 0.000 0.224 120 R C 2.651 178.707 176.300 -0.407 0.000 1.101 120 R CA 0.804 56.614 56.100 -0.483 0.000 0.995 120 R CB -0.151 29.870 30.300 -0.465 0.000 0.870 120 R HN 0.327 nan 8.270 nan 0.000 0.463 121 L N -0.542 120.328 121.223 -0.587 0.000 2.081 121 L HA -0.228 4.118 4.340 0.009 0.000 0.212 121 L C 0.965 177.357 176.870 -0.797 0.000 1.080 121 L CA 1.585 55.992 54.840 -0.721 0.000 0.754 121 L CB -0.225 41.246 42.059 -0.980 0.000 0.893 121 L HN 0.365 nan 8.230 nan 0.000 0.433 122 H N -2.060 116.768 119.070 -0.403 0.000 2.510 122 H HA 0.058 4.618 4.556 0.006 0.000 0.266 122 H C 1.045 176.319 175.328 -0.089 0.000 1.146 122 H CA -0.092 55.617 56.048 -0.565 0.000 0.993 122 H CB 0.455 29.812 29.762 -0.674 0.000 1.727 122 H HN 0.361 nan 8.280 nan 0.000 0.590 123 E N 0.411 120.636 120.200 0.041 0.000 2.472 123 E HA 0.057 4.412 4.350 0.009 0.000 0.196 123 E C 0.467 177.150 176.600 0.138 0.000 1.033 123 E CA 0.044 56.513 56.400 0.116 0.000 0.886 123 E CB 0.626 30.377 29.700 0.085 0.000 0.944 123 E HN 0.109 nan 8.360 nan 0.000 0.492 124 K N 1.316 121.813 120.400 0.161 0.000 2.208 124 K HA 0.269 4.595 4.320 0.009 0.000 0.247 124 K C -0.727 176.027 176.600 0.256 0.000 0.953 124 K CA -0.781 55.603 56.287 0.161 0.000 0.837 124 K CB 1.428 33.991 32.500 0.105 0.000 1.131 124 K HN -0.173 nan 8.250 nan 0.000 0.431 125 K N 2.869 123.368 120.400 0.164 0.000 2.339 125 K HA 0.108 4.434 4.320 0.009 0.000 0.286 125 K C -0.153 176.503 176.600 0.094 0.000 1.050 125 K CA -0.288 56.076 56.287 0.129 0.000 0.956 125 K CB 0.948 33.487 32.500 0.065 0.000 0.990 125 K HN 0.359 nan 8.250 nan 0.000 0.475 126 R N 2.019 122.538 120.500 0.032 0.000 2.460 126 R HA 0.296 4.642 4.340 0.009 0.000 0.303 126 R C -0.812 175.379 176.300 -0.181 0.000 0.968 126 R CA -0.386 55.662 56.100 -0.088 0.000 0.889 126 R CB 1.524 31.713 30.300 -0.185 0.000 1.123 126 R HN 0.760 nan 8.270 nan 0.000 0.455 127 A N 2.728 125.433 122.820 -0.193 0.000 2.462 127 A HA 0.156 4.482 4.320 0.009 0.000 0.243 127 A C -0.250 177.219 177.584 -0.191 0.000 1.076 127 A CA -0.197 51.746 52.037 -0.157 0.000 0.773 127 A CB 0.193 19.118 19.000 -0.125 0.000 1.010 127 A HN 0.794 nan 8.150 nan 0.000 0.493 128 C N 3.531 122.798 119.300 -0.055 0.000 3.362 128 C HA 0.582 5.047 4.460 0.009 0.000 0.276 128 C C 0.377 175.420 174.990 0.088 0.000 1.102 128 C CA 0.135 59.200 59.018 0.078 0.000 1.361 128 C CB -0.938 26.868 27.740 0.110 0.000 1.822 128 C HN 1.121 nan 8.230 nan 0.000 0.538 129 T N 2.264 116.877 114.554 0.098 0.000 2.928 129 T HA 0.517 4.873 4.350 0.009 0.000 0.284 129 T C -1.641 173.113 174.700 0.089 0.000 1.008 129 T CA -1.369 60.773 62.100 0.070 0.000 1.057 129 T CB 1.613 70.509 68.868 0.047 0.000 1.018 129 T HN 0.291 nan 8.240 nan 0.000 0.493 130 P HA -0.065 nan 4.420 nan 0.000 0.218 130 P C 1.301 178.630 177.300 0.048 0.000 1.148 130 P CA 1.035 64.165 63.100 0.050 0.000 0.822 130 P CB 0.110 31.828 31.700 0.030 0.000 0.784 131 E N -0.527 119.698 120.200 0.042 0.000 2.077 131 E HA -0.179 4.177 4.350 0.009 0.000 0.193 131 E C 1.574 178.200 176.600 0.043 0.000 0.989 131 E CA 1.020 57.437 56.400 0.028 0.000 0.800 131 E CB -0.467 29.245 29.700 0.020 0.000 0.746 131 E HN 0.293 nan 8.360 nan 0.000 0.452 132 D N 0.799 121.261 120.400 0.103 0.000 2.106 132 D HA -0.172 4.473 4.640 0.009 0.000 0.191 132 D C 1.848 178.271 176.300 0.205 0.000 0.997 132 D CA 0.983 55.105 54.000 0.203 0.000 0.834 132 D CB -0.124 40.905 40.800 0.382 0.000 0.956 132 D HN 0.146 nan 8.370 nan 0.000 0.448 133 I N 0.815 121.506 120.570 0.202 0.000 2.617 133 I HA -0.049 4.127 4.170 0.009 0.000 0.256 133 I C 2.283 178.462 176.117 0.104 0.000 1.167 133 I CA 0.338 61.770 61.300 0.220 0.000 1.469 133 I CB -1.171 36.901 38.000 0.121 0.000 1.098 133 I HN -0.136 nan 8.210 nan 0.000 0.436 134 A N 0.812 123.641 122.820 0.015 0.000 2.121 134 A HA -0.072 4.254 4.320 0.009 0.000 0.218 134 A C 2.218 179.736 177.584 -0.110 0.000 1.154 134 A CA 0.817 52.837 52.037 -0.029 0.000 0.679 134 A CB -0.603 18.383 19.000 -0.022 0.000 0.795 134 A HN 0.414 nan 8.150 nan 0.000 0.458 135 L N -1.592 119.480 121.223 -0.252 0.000 2.478 135 L HA 0.078 4.424 4.340 0.009 0.000 0.223 135 L C 0.010 176.500 176.870 -0.634 0.000 1.140 135 L CA 0.052 54.623 54.840 -0.449 0.000 0.842 135 L CB -0.377 41.321 42.059 -0.602 0.000 0.953 135 L HN 0.277 nan 8.230 nan 0.000 0.452 136 F N -0.575 119.267 119.950 -0.180 0.000 2.440 136 F HA 0.214 4.745 4.527 0.006 0.000 0.328 136 F C 1.369 177.087 175.800 -0.136 0.000 1.070 136 F CA -0.767 57.085 58.000 -0.248 0.000 1.011 136 F CB 0.689 39.480 39.000 -0.347 0.000 1.226 136 F HN -0.178 nan 8.300 nan 0.000 0.491 137 D N 0.483 120.940 120.400 0.095 0.000 2.301 137 D HA 0.289 4.934 4.640 0.009 0.000 0.206 137 D C 0.272 176.562 176.300 -0.017 0.000 0.979 137 D CA 0.723 54.737 54.000 0.023 0.000 0.874 137 D CB 0.623 41.434 40.800 0.018 0.000 0.968 137 D HN 0.432 nan 8.370 nan 0.000 0.510 138 A N 0.245 123.047 122.820 -0.031 0.000 2.609 138 A HA 0.582 4.908 4.320 0.009 0.000 0.291 138 A C -1.211 176.274 177.584 -0.165 0.000 1.096 138 A CA -0.659 51.318 52.037 -0.099 0.000 0.684 138 A CB 1.659 20.572 19.000 -0.144 0.000 1.282 138 A HN -0.025 nan 8.150 nan 0.000 0.412 139 V N -1.228 118.570 119.914 -0.194 0.000 2.823 139 V HA 0.922 5.047 4.120 0.009 0.000 0.312 139 V C -1.268 174.700 176.094 -0.210 0.000 1.072 139 V CA -0.812 61.318 62.300 -0.285 0.000 0.937 139 V CB 1.461 33.093 31.823 -0.318 0.000 1.013 139 V HN 1.535 nan 8.190 nan 0.000 0.430 140 L N 5.528 126.617 121.223 -0.223 0.000 2.410 140 L HA 0.911 5.256 4.340 0.009 0.000 0.270 140 L C -0.557 176.219 176.870 -0.156 0.000 0.983 140 L CA -0.362 54.388 54.840 -0.150 0.000 0.822 140 L CB 1.906 43.906 42.059 -0.098 0.000 1.285 140 L HN 1.143 nan 8.230 nan 0.000 0.409 141 V N 1.485 121.318 119.914 -0.134 0.000 2.735 141 V HA 0.850 4.975 4.120 0.009 0.000 0.310 141 V C -0.775 175.258 176.094 -0.101 0.000 1.061 141 V CA -0.509 61.723 62.300 -0.115 0.000 0.913 141 V CB 1.755 33.509 31.823 -0.116 0.000 1.005 141 V HN 0.898 nan 8.190 nan 0.000 0.428 142 D N 2.860 123.222 120.400 -0.063 0.000 2.529 142 D HA 0.389 5.034 4.640 0.009 0.000 0.273 142 D C 0.970 177.244 176.300 -0.042 0.000 1.197 142 D CA 0.007 53.974 54.000 -0.056 0.000 1.070 142 D CB 1.532 42.320 40.800 -0.021 0.000 1.134 142 D HN 0.890 nan 8.370 nan 0.000 0.590 143 V N -2.946 116.945 119.914 -0.037 0.000 3.623 143 V HA 0.236 4.362 4.120 0.009 0.000 0.271 143 V C 1.874 177.951 176.094 -0.028 0.000 1.248 143 V CA 0.480 62.764 62.300 -0.026 0.000 1.156 143 V CB -0.779 31.034 31.823 -0.016 0.000 0.870 143 V HN 0.456 nan 8.190 nan 0.000 0.453 144 R N -0.005 120.469 120.500 -0.043 0.000 2.119 144 R HA 0.020 4.366 4.340 0.009 0.000 0.222 144 R C 0.885 177.095 176.300 -0.150 0.000 1.088 144 R CA 0.949 56.983 56.100 -0.109 0.000 0.984 144 R CB -0.113 30.117 30.300 -0.117 0.000 0.884 144 R HN 0.654 nan 8.270 nan 0.000 0.447 145 W N 1.272 122.381 121.300 -0.318 0.000 2.148 145 W HA 0.414 5.079 4.660 0.008 0.000 0.288 145 W C -2.400 174.039 176.519 -0.134 0.000 0.920 145 W CA -3.263 53.866 57.345 -0.359 0.000 1.904 145 W CB 1.357 30.563 29.460 -0.423 0.000 2.083 145 W HN 0.042 nan 8.180 nan 0.000 0.398 146 P HA -0.224 nan 4.420 nan 0.000 0.217 146 P C 1.470 178.796 177.300 0.042 0.000 1.150 146 P CA 1.935 65.080 63.100 0.076 0.000 0.832 146 P CB 0.313 32.058 31.700 0.075 0.000 0.787 147 E N -0.556 119.703 120.200 0.099 0.000 2.038 147 E HA -0.209 4.147 4.350 0.009 0.000 0.195 147 E C 1.866 178.400 176.600 -0.111 0.000 1.000 147 E CA 0.995 57.417 56.400 0.036 0.000 0.803 147 E CB -0.613 29.165 29.700 0.130 0.000 0.750 147 E HN -0.011 nan 8.360 nan 0.000 0.448 148 L N 0.727 121.738 121.223 -0.354 0.000 2.056 148 L HA -0.017 4.328 4.340 0.009 0.000 0.207 148 L C 2.257 178.961 176.870 -0.278 0.000 1.078 148 L CA 2.134 56.656 54.840 -0.530 0.000 0.749 148 L CB -0.859 40.409 42.059 -1.318 0.000 0.901 148 L HN 0.209 nan 8.230 nan 0.000 0.433 149 A N -0.519 122.175 122.820 -0.209 0.000 1.908 149 A HA -0.243 4.083 4.320 0.009 0.000 0.218 149 A C 2.259 179.788 177.584 -0.091 0.000 1.181 149 A CA 2.070 54.035 52.037 -0.120 0.000 0.627 149 A CB -1.100 17.857 19.000 -0.072 0.000 0.818 149 A HN 0.481 nan 8.150 nan 0.000 0.445 150 L N 0.019 121.200 121.223 -0.069 0.000 2.042 150 L HA -0.184 4.162 4.340 0.009 0.000 0.210 150 L C 1.681 178.524 176.870 -0.045 0.000 1.076 150 L CA 2.580 57.393 54.840 -0.046 0.000 0.749 150 L CB -0.707 41.337 42.059 -0.024 0.000 0.893 150 L HN 0.341 nan 8.230 nan 0.000 0.432 151 D N -1.112 119.255 120.400 -0.054 0.000 2.117 151 D HA -0.130 4.516 4.640 0.009 0.000 0.198 151 D C 2.336 178.620 176.300 -0.027 0.000 0.982 151 D CA 1.478 55.458 54.000 -0.035 0.000 0.828 151 D CB -0.168 40.608 40.800 -0.039 0.000 0.967 151 D HN 0.244 nan 8.370 nan 0.000 0.464 152 V N 0.945 120.830 119.914 -0.048 0.000 2.343 152 V HA -0.203 3.922 4.120 0.009 0.000 0.247 152 V C 2.616 178.662 176.094 -0.080 0.000 1.051 152 V CA 1.088 63.347 62.300 -0.068 0.000 1.036 152 V CB -0.425 31.315 31.823 -0.139 0.000 0.654 152 V HN 0.198 nan 8.190 nan 0.000 0.451 153 L N -0.419 120.758 121.223 -0.077 0.000 2.017 153 L HA -0.192 4.153 4.340 0.009 0.000 0.208 153 L C 2.658 179.507 176.870 -0.035 0.000 1.073 153 L CA 2.106 56.909 54.840 -0.062 0.000 0.745 153 L CB -1.112 40.911 42.059 -0.060 0.000 0.894 153 L HN 0.343 nan 8.230 nan 0.000 0.432 154 T N -0.511 114.028 114.554 -0.026 0.000 2.652 154 T HA -0.171 4.184 4.350 0.009 0.000 0.267 154 T C 1.979 176.676 174.700 -0.004 0.000 1.039 154 T CA 1.559 63.653 62.100 -0.010 0.000 1.153 154 T CB -0.291 68.573 68.868 -0.006 0.000 0.863 154 T HN 0.060 nan 8.240 nan 0.000 0.428 155 V N 1.652 121.564 119.914 -0.003 0.000 2.358 155 V HA -0.135 3.991 4.120 0.009 0.000 0.246 155 V C 2.899 178.995 176.094 0.004 0.000 1.047 155 V CA 1.609 63.914 62.300 0.009 0.000 1.035 155 V CB -1.262 30.577 31.823 0.026 0.000 0.658 155 V HN 0.532 nan 8.190 nan 0.000 0.452 156 A N 0.323 123.135 122.820 -0.013 0.000 1.883 156 A HA -0.291 4.035 4.320 0.009 0.000 0.217 156 A C 2.390 179.971 177.584 -0.005 0.000 1.186 156 A CA 2.299 54.326 52.037 -0.018 0.000 0.624 156 A CB -0.590 18.378 19.000 -0.053 0.000 0.822 156 A HN 0.515 nan 8.150 nan 0.000 0.444 157 R N -0.351 120.148 120.500 -0.002 0.000 2.081 157 R HA -0.074 4.272 4.340 0.009 0.000 0.235 157 R C 2.236 178.543 176.300 0.012 0.000 1.131 157 R CA 1.562 57.668 56.100 0.010 0.000 0.960 157 R CB -0.474 29.833 30.300 0.011 0.000 0.856 157 R HN 0.409 nan 8.270 nan 0.000 0.436 158 A N 0.742 123.568 122.820 0.010 0.000 1.978 158 A HA -0.108 4.218 4.320 0.009 0.000 0.220 158 A C 2.008 179.599 177.584 0.011 0.000 1.170 158 A CA 1.199 53.243 52.037 0.011 0.000 0.636 158 A CB -0.408 18.599 19.000 0.011 0.000 0.810 158 A HN 0.387 nan 8.150 nan 0.000 0.448 159 L N -1.222 120.007 121.223 0.010 0.000 2.599 159 L HA 0.195 4.541 4.340 0.009 0.000 0.230 159 L C 1.591 178.465 176.870 0.007 0.000 1.141 159 L CA 0.521 55.366 54.840 0.008 0.000 0.877 159 L CB -0.113 41.952 42.059 0.009 0.000 1.009 159 L HN 0.586 nan 8.230 nan 0.000 0.447 160 G N 0.183 108.989 108.800 0.010 0.000 2.132 160 G HA2 -0.265 3.701 3.960 0.009 0.000 0.234 160 G HA3 -0.265 3.701 3.960 0.009 0.000 0.234 160 G C 0.186 175.092 174.900 0.010 0.000 0.989 160 G CA -0.107 45.000 45.100 0.012 0.000 0.676 160 G HN 0.356 nan 8.290 nan 0.000 0.522 161 K N 0.566 120.969 120.400 0.006 0.000 2.118 161 K HA 0.531 4.856 4.320 0.009 0.000 0.254 161 K C -2.556 174.046 176.600 0.003 0.000 0.961 161 K CA -2.211 54.073 56.287 -0.006 0.000 0.876 161 K CB 1.438 33.929 32.500 -0.014 0.000 1.077 161 K HN -0.060 nan 8.250 nan 0.000 0.440 162 P HA -0.014 nan 4.420 nan 0.000 0.267 162 P C -1.400 175.883 177.300 -0.029 0.000 1.205 162 P CA 0.027 63.118 63.100 -0.015 0.000 0.765 162 P CB 0.665 32.251 31.700 -0.190 0.000 0.828 163 A N 4.759 127.604 122.820 0.042 0.000 2.483 163 A HA 0.523 4.849 4.320 0.009 0.000 0.308 163 A C -0.412 177.185 177.584 0.023 0.000 1.291 163 A CA -0.536 51.500 52.037 -0.003 0.000 0.774 163 A CB -0.199 18.801 19.000 0.000 0.000 1.134 163 A HN 0.441 nan 8.150 nan 0.000 0.471 164 I N 2.370 122.922 120.570 -0.030 0.000 2.377 164 I HA 0.357 4.532 4.170 0.009 0.000 0.293 164 I C -0.496 175.573 176.117 -0.080 0.000 0.987 164 I CA -0.790 60.505 61.300 -0.008 0.000 1.185 164 I CB 1.793 39.790 38.000 -0.006 0.000 1.341 164 I HN 0.541 nan 8.210 nan 0.000 0.455 165 L N 6.415 127.566 121.223 -0.119 0.000 2.287 165 L HA 0.413 4.759 4.340 0.009 0.000 0.287 165 L C -0.387 176.298 176.870 -0.310 0.000 1.022 165 L CA -0.174 54.543 54.840 -0.205 0.000 0.814 165 L CB 1.117 43.033 42.059 -0.238 0.000 1.217 165 L HN 0.464 nan 8.230 nan 0.000 0.420 166 D N 3.896 124.094 120.400 -0.336 0.000 2.374 166 D HA 0.262 4.907 4.640 0.009 0.000 0.240 166 D C 0.337 176.441 176.300 -0.326 0.000 1.229 166 D CA -0.083 53.607 54.000 -0.517 0.000 0.895 166 D CB 0.846 41.362 40.800 -0.472 0.000 1.046 166 D HN 0.708 nan 8.370 nan 0.000 0.498 167 G N 3.848 112.439 108.800 -0.348 0.000 3.286 167 G HA2 0.155 4.121 3.960 0.009 0.000 0.303 167 G HA3 0.155 4.121 3.960 0.009 0.000 0.303 167 G C 0.003 174.940 174.900 0.062 0.000 0.974 167 G CA -0.574 44.421 45.100 -0.174 0.000 1.635 167 G HN 0.417 nan 8.290 nan 0.000 0.535 168 D N 0.720 121.137 120.400 0.028 0.000 2.478 168 D HA 0.314 4.960 4.640 0.009 0.000 0.263 168 D C 0.606 176.949 176.300 0.072 0.000 1.153 168 D CA -0.533 53.510 54.000 0.072 0.000 1.038 168 D CB 1.936 42.768 40.800 0.052 0.000 1.120 168 D HN 0.045 nan 8.370 nan 0.000 0.564 169 V N 0.662 120.611 119.914 0.058 0.000 2.617 169 V HA 0.427 4.553 4.120 0.009 0.000 0.304 169 V C 0.564 176.674 176.094 0.027 0.000 1.040 169 V CA 0.754 63.080 62.300 0.043 0.000 1.149 169 V CB 0.046 31.887 31.823 0.031 0.000 0.914 169 V HN 0.682 nan 8.190 nan 0.000 0.487 170 A N 6.414 129.252 122.820 0.029 0.000 2.566 170 A HA 0.776 5.101 4.320 0.009 0.000 0.290 170 A C -3.147 174.452 177.584 0.025 0.000 1.071 170 A CA -1.328 50.720 52.037 0.020 0.000 0.658 170 A CB 1.059 20.073 19.000 0.022 0.000 1.285 170 A HN 0.582 nan 8.150 nan 0.000 0.427 171 P HA 0.188 nan 4.420 nan 0.000 0.265 171 P C 1.382 178.702 177.300 0.032 0.000 1.187 171 P CA 0.397 63.512 63.100 0.024 0.000 0.766 171 P CB 0.410 32.124 31.700 0.024 0.000 0.820 172 V N 1.248 121.179 119.914 0.028 0.000 2.392 172 V HA -0.247 3.879 4.120 0.009 0.000 0.249 172 V C 1.522 177.643 176.094 0.045 0.000 1.059 172 V CA 1.637 63.958 62.300 0.035 0.000 1.051 172 V CB -1.361 30.474 31.823 0.021 0.000 0.658 172 V HN 0.489 nan 8.190 nan 0.000 0.455 173 E N 0.439 120.661 120.200 0.038 0.000 2.274 173 E HA -0.086 4.269 4.350 0.009 0.000 0.194 173 E C 2.249 178.877 176.600 0.045 0.000 0.996 173 E CA 1.356 57.781 56.400 0.041 0.000 0.840 173 E CB -0.262 29.458 29.700 0.033 0.000 0.772 173 E HN 0.689 nan 8.360 nan 0.000 0.491 174 T N 1.676 116.256 114.554 0.043 0.000 2.737 174 T HA -0.082 4.274 4.350 0.009 0.000 0.265 174 T C 2.002 176.731 174.700 0.048 0.000 1.038 174 T CA 0.688 62.813 62.100 0.042 0.000 1.144 174 T CB -0.151 68.738 68.868 0.036 0.000 0.866 174 T HN 0.082 nan 8.240 nan 0.000 0.434 175 L N 0.709 121.972 121.223 0.067 0.000 2.042 175 L HA -0.133 4.213 4.340 0.009 0.000 0.210 175 L C 2.688 179.623 176.870 0.110 0.000 1.076 175 L CA 1.534 56.436 54.840 0.104 0.000 0.749 175 L CB -0.516 41.635 42.059 0.154 0.000 0.893 175 L HN 0.337 nan 8.230 nan 0.000 0.432 176 E N -0.415 119.851 120.200 0.109 0.000 2.204 176 E HA -0.132 4.223 4.350 0.009 0.000 0.194 176 E C 2.185 178.843 176.600 0.097 0.000 0.989 176 E CA 0.818 57.297 56.400 0.132 0.000 0.824 176 E CB -0.198 29.567 29.700 0.110 0.000 0.756 176 E HN 0.555 nan 8.360 nan 0.000 0.477 177 G N 0.731 109.569 108.800 0.063 0.000 2.403 177 G HA2 -0.166 3.800 3.960 0.009 0.000 0.216 177 G HA3 -0.166 3.800 3.960 0.009 0.000 0.216 177 G C 1.510 176.423 174.900 0.022 0.000 1.154 177 G CA 0.256 45.382 45.100 0.044 0.000 0.784 177 G HN 0.079 nan 8.290 nan 0.000 0.538 178 L N 0.253 121.480 121.223 0.006 0.000 2.202 178 L HA 0.183 4.528 4.340 0.009 0.000 0.205 178 L C 3.324 180.149 176.870 -0.075 0.000 1.083 178 L CA 0.624 55.445 54.840 -0.031 0.000 0.790 178 L CB -0.308 41.727 42.059 -0.040 0.000 0.942 178 L HN 0.255 nan 8.230 nan 0.000 0.452 179 A N 1.163 123.921 122.820 -0.103 0.000 1.917 179 A HA -0.165 4.160 4.320 0.009 0.000 0.219 179 A C -0.173 177.243 177.584 -0.281 0.000 1.182 179 A CA 1.921 53.786 52.037 -0.286 0.000 0.633 179 A CB -1.871 16.863 19.000 -0.443 0.000 0.819 179 A HN 0.284 nan 8.150 nan 0.000 0.448 180 P HA 0.000 nan 4.420 nan 0.000 0.225 180 P C 1.231 178.526 177.300 -0.009 0.000 1.148 180 P CA 1.424 64.531 63.100 0.010 0.000 0.779 180 P CB -0.011 31.742 31.700 0.089 0.000 0.780 181 A N -1.003 121.797 122.820 -0.033 0.000 2.178 181 A HA 0.409 4.735 4.320 0.009 0.000 0.211 181 A C 1.281 178.847 177.584 -0.030 0.000 1.157 181 A CA 0.404 52.426 52.037 -0.024 0.000 0.780 181 A CB -0.696 18.288 19.000 -0.026 0.000 0.828 181 A HN 0.230 nan 8.150 nan 0.000 0.476 182 A N -0.536 122.251 122.820 -0.055 0.000 2.293 182 A HA 0.501 4.826 4.320 0.009 0.000 0.302 182 A C 1.334 178.919 177.584 0.001 0.000 1.119 182 A CA 0.372 52.387 52.037 -0.036 0.000 0.823 182 A CB 0.298 19.251 19.000 -0.078 0.000 1.097 182 A HN 0.573 nan 8.150 nan 0.000 0.491 183 T N -1.428 113.162 114.554 0.059 0.000 3.051 183 T HA 0.198 4.553 4.350 0.009 0.000 0.255 183 T C 0.259 174.936 174.700 -0.040 0.000 1.085 183 T CA 1.069 63.197 62.100 0.046 0.000 1.109 183 T CB -0.327 68.615 68.868 0.124 0.000 0.921 183 T HN 0.690 nan 8.240 nan 0.000 0.488 184 H N -0.315 118.812 119.070 0.095 0.000 2.856 184 H HA 0.671 5.232 4.556 0.008 0.000 0.355 184 H C -1.191 174.179 175.328 0.069 0.000 1.079 184 H CA -0.830 55.344 56.048 0.210 0.000 1.240 184 H CB 1.556 31.439 29.762 0.202 0.000 1.701 184 H HN 0.184 nan 8.280 nan 0.000 0.527 185 I N 2.737 123.394 120.570 0.146 0.000 2.498 185 I HA 0.397 4.573 4.170 0.009 0.000 0.290 185 I C -0.710 175.276 176.117 -0.217 0.000 1.032 185 I CA -1.120 60.045 61.300 -0.226 0.000 1.073 185 I CB 2.251 39.883 38.000 -0.613 0.000 1.251 185 I HN 0.241 nan 8.210 nan 0.000 0.426 186 V N 6.185 125.908 119.914 -0.317 0.000 2.326 186 V HA 0.379 4.504 4.120 0.009 0.000 0.281 186 V C -0.407 175.541 176.094 -0.243 0.000 1.015 186 V CA -0.477 61.709 62.300 -0.190 0.000 0.823 186 V CB 0.643 32.415 31.823 -0.085 0.000 1.009 186 V HN 0.374 nan 8.190 nan 0.000 0.436 187 F N 2.500 122.449 119.950 -0.001 0.000 2.375 187 F HA 0.499 5.031 4.527 0.009 0.000 0.333 187 F C 1.231 177.042 175.800 0.018 0.000 1.104 187 F CA -0.181 57.820 58.000 0.002 0.000 1.149 187 F CB 1.465 40.477 39.000 0.019 0.000 1.190 187 F HN 0.548 nan 8.300 nan 0.000 0.533 188 S N 0.784 116.622 115.700 0.231 0.000 2.617 188 S HA 0.139 4.615 4.470 0.009 0.000 0.269 188 S C 1.116 175.790 174.600 0.123 0.000 1.292 188 S CA -0.543 57.740 58.200 0.139 0.000 1.010 188 S CB 1.221 64.487 63.200 0.111 0.000 0.944 188 S HN 0.830 nan 8.310 nan 0.000 0.536 189 E N 1.498 121.746 120.200 0.081 0.000 2.070 189 E HA -0.136 4.219 4.350 0.009 0.000 0.197 189 E C -0.908 175.704 176.600 0.020 0.000 1.004 189 E CA 1.599 58.029 56.400 0.049 0.000 0.805 189 E CB -1.215 28.512 29.700 0.047 0.000 0.744 189 E HN 0.596 nan 8.360 nan 0.000 0.451 190 P HA -0.134 nan 4.420 nan 0.000 0.216 190 P C 0.950 178.257 177.300 0.011 0.000 1.150 190 P CA 2.008 65.117 63.100 0.015 0.000 0.837 190 P CB -0.109 31.606 31.700 0.025 0.000 0.786 191 A N 0.185 123.032 122.820 0.044 0.000 1.873 191 A HA -0.051 4.275 4.320 0.009 0.000 0.215 191 A C 2.371 179.917 177.584 -0.063 0.000 1.186 191 A CA 2.046 54.114 52.037 0.052 0.000 0.616 191 A CB -1.582 17.526 19.000 0.181 0.000 0.823 191 A HN 0.192 nan 8.150 nan 0.000 0.442 192 A N -0.904 121.844 122.820 -0.120 0.000 1.933 192 A HA -0.074 4.252 4.320 0.009 0.000 0.218 192 A C 2.280 179.743 177.584 -0.200 0.000 1.175 192 A CA 2.269 54.118 52.037 -0.312 0.000 0.628 192 A CB -1.252 17.605 19.000 -0.238 0.000 0.814 192 A HN 0.437 nan 8.150 nan 0.000 0.444 193 T N -0.699 113.787 114.554 -0.113 0.000 2.708 193 T HA -0.172 4.183 4.350 0.009 0.000 0.266 193 T C 2.078 176.729 174.700 -0.082 0.000 1.037 193 T CA 1.584 63.631 62.100 -0.089 0.000 1.146 193 T CB -0.229 68.604 68.868 -0.057 0.000 0.865 193 T HN 0.577 nan 8.240 nan 0.000 0.435 194 R N 0.470 120.930 120.500 -0.067 0.000 2.075 194 R HA 0.038 4.384 4.340 0.009 0.000 0.232 194 R C 2.423 178.685 176.300 -0.064 0.000 1.126 194 R CA 1.031 57.101 56.100 -0.050 0.000 0.963 194 R CB -0.381 29.904 30.300 -0.025 0.000 0.858 194 R HN 0.360 nan 8.270 nan 0.000 0.435 195 L N -0.013 121.149 121.223 -0.101 0.000 2.056 195 L HA -0.141 4.204 4.340 0.009 0.000 0.207 195 L C 2.506 179.313 176.870 -0.106 0.000 1.078 195 L CA 1.953 56.729 54.840 -0.107 0.000 0.749 195 L CB -0.409 41.532 42.059 -0.196 0.000 0.901 195 L HN 0.457 nan 8.230 nan 0.000 0.433 196 T N -4.628 109.848 114.554 -0.131 0.000 3.037 196 T HA 0.153 4.509 4.350 0.009 0.000 0.252 196 T C 1.492 176.139 174.700 -0.089 0.000 1.073 196 T CA 0.511 62.541 62.100 -0.116 0.000 1.091 196 T CB 0.436 69.222 68.868 -0.136 0.000 0.935 196 T HN 0.418 nan 8.240 nan 0.000 0.488 197 G N 1.516 110.267 108.800 -0.081 0.000 2.179 197 G HA2 -0.208 3.757 3.960 0.009 0.000 0.257 197 G HA3 -0.208 3.757 3.960 0.009 0.000 0.257 197 G C -0.074 174.785 174.900 -0.068 0.000 1.010 197 G CA 0.633 45.694 45.100 -0.065 0.000 0.736 197 G HN 0.657 nan 8.290 nan 0.000 0.513 198 L N -1.346 119.827 121.223 -0.084 0.000 2.331 198 L HA 0.617 4.963 4.340 0.009 0.000 0.268 198 L C 1.424 178.241 176.870 -0.089 0.000 1.015 198 L CA -0.622 54.166 54.840 -0.087 0.000 0.807 198 L CB 1.372 43.369 42.059 -0.102 0.000 1.293 198 L HN 0.184 nan 8.230 nan 0.000 0.451 199 E N -0.528 119.618 120.200 -0.091 0.000 2.244 199 E HA 0.060 4.416 4.350 0.009 0.000 0.196 199 E C -0.233 176.301 176.600 -0.110 0.000 0.939 199 E CA 0.295 56.644 56.400 -0.084 0.000 0.884 199 E CB 0.705 30.364 29.700 -0.069 0.000 0.850 199 E HN 0.634 nan 8.360 nan 0.000 0.481 200 T N 0.792 115.260 114.554 -0.143 0.000 2.794 200 T HA 0.170 4.526 4.350 0.009 0.000 0.280 200 T C 1.065 175.586 174.700 -0.297 0.000 0.987 200 T CA -0.480 61.499 62.100 -0.202 0.000 0.993 200 T CB 2.035 70.787 68.868 -0.194 0.000 0.939 200 T HN -0.130 nan 8.240 nan 0.000 0.449 201 V N 3.956 123.625 119.914 -0.409 0.000 2.332 201 V HA -0.238 3.888 4.120 0.009 0.000 0.248 201 V C 2.530 178.215 176.094 -0.682 0.000 1.055 201 V CA 2.029 64.029 62.300 -0.501 0.000 1.038 201 V CB -0.603 30.896 31.823 -0.539 0.000 0.651 201 V HN 0.910 nan 8.190 nan 0.000 0.450 202 K N 0.118 119.919 120.400 -0.998 0.000 2.209 202 K HA -0.121 4.204 4.320 0.009 0.000 0.204 202 K C 0.688 177.052 176.600 -0.392 0.000 1.048 202 K CA 1.413 57.184 56.287 -0.861 0.000 0.940 202 K CB -0.331 31.759 32.500 -0.683 0.000 0.729 202 K HN 0.396 nan 8.250 nan 0.000 0.451 206 P HA -0.078 nan 4.420 nan 0.000 0.216 206 P C 1.930 179.244 177.300 0.023 0.000 1.153 206 P CA 1.605 64.708 63.100 0.005 0.000 0.858 206 P CB 0.268 31.947 31.700 -0.035 0.000 0.789 207 V N -1.004 118.896 119.914 -0.022 0.000 2.379 207 V HA -0.164 3.962 4.120 0.009 0.000 0.245 207 V C 2.437 178.497 176.094 -0.056 0.000 1.044 207 V CA 1.432 63.700 62.300 -0.052 0.000 1.036 207 V CB -1.273 30.502 31.823 -0.080 0.000 0.664 207 V HN 0.050 nan 8.190 nan 0.000 0.453 208 L N -0.297 120.923 121.223 -0.005 0.000 2.093 208 L HA -0.151 4.194 4.340 0.009 0.000 0.208 208 L C 2.659 179.610 176.870 0.135 0.000 1.085 208 L CA 1.828 56.711 54.840 0.070 0.000 0.755 208 L CB -0.745 41.392 42.059 0.130 0.000 0.904 208 L HN 0.452 nan 8.230 nan 0.000 0.435 209 H N 0.322 119.427 119.070 0.058 0.000 2.321 209 H HA -0.148 4.413 4.556 0.010 0.000 0.300 209 H C 2.126 177.461 175.328 0.011 0.000 1.087 209 H CA 1.657 57.741 56.048 0.060 0.000 1.319 209 H CB 0.067 29.845 29.762 0.026 0.000 1.379 209 H HN 0.254 nan 8.280 nan 0.000 0.501 210 A N 0.862 123.589 122.820 -0.155 0.000 1.933 210 A HA -0.152 4.174 4.320 0.009 0.000 0.218 210 A C 2.448 179.868 177.584 -0.274 0.000 1.175 210 A CA 1.596 53.509 52.037 -0.207 0.000 0.628 210 A CB -0.452 18.497 19.000 -0.085 0.000 0.814 210 A HN 0.510 nan 8.150 nan 0.000 0.444 211 R N -2.211 118.084 120.500 -0.342 0.000 2.092 211 R HA -0.077 4.268 4.340 0.009 0.000 0.231 211 R C -0.207 175.679 176.300 -0.690 0.000 1.119 211 R CA 1.142 56.883 56.100 -0.598 0.000 0.970 211 R CB -0.130 29.627 30.300 -0.904 0.000 0.864 211 R HN 0.615 nan 8.270 nan 0.000 0.440 212 Y N -0.363 119.893 120.300 -0.074 0.000 2.473 212 Y HA 0.269 4.824 4.550 0.009 0.000 0.345 212 Y C -1.874 173.952 175.900 -0.123 0.000 0.932 212 Y CA -2.788 55.285 58.100 -0.045 0.000 1.124 212 Y CB 0.876 39.362 38.460 0.043 0.000 1.162 212 Y HN -0.002 nan 8.280 nan 0.000 0.629 213 P HA -0.176 nan 4.420 nan 0.000 0.226 213 P C 0.992 178.276 177.300 -0.026 0.000 1.153 213 P CA 1.239 64.115 63.100 -0.374 0.000 0.777 213 P CB 0.568 32.063 31.700 -0.340 0.000 0.794 214 Q N 0.006 119.833 119.800 0.045 0.000 2.246 214 Q HA 0.095 4.441 4.340 0.009 0.000 0.202 214 Q C -0.477 175.582 176.000 0.099 0.000 0.883 214 Q CA 0.272 56.125 55.803 0.084 0.000 0.952 214 Q CB 0.099 28.875 28.738 0.062 0.000 1.078 214 Q HN 0.069 nan 8.270 nan 0.000 0.493 215 T N 0.468 115.100 114.554 0.130 0.000 2.829 215 T HA 0.254 4.609 4.350 0.009 0.000 0.280 215 T C -0.846 173.962 174.700 0.181 0.000 0.999 215 T CA -0.569 61.603 62.100 0.120 0.000 0.983 215 T CB 0.811 69.749 68.868 0.116 0.000 0.968 215 T HN 0.172 nan 8.240 nan 0.000 0.446 216 F N 4.891 124.825 119.950 -0.027 0.000 2.571 216 F HA 0.345 4.877 4.527 0.008 0.000 0.384 216 F C -0.546 175.352 175.800 0.164 0.000 1.058 216 F CA -0.455 57.593 58.000 0.081 0.000 1.200 216 F CB 0.079 39.051 39.000 -0.047 0.000 1.077 216 F HN 0.289 nan 8.300 nan 0.000 0.558 217 I N 6.630 127.074 120.570 -0.210 0.000 2.447 217 I HA 0.488 4.663 4.170 0.009 0.000 0.287 217 I C -0.271 175.794 176.117 -0.086 0.000 1.023 217 I CA -0.736 60.566 61.300 0.003 0.000 1.083 217 I CB 0.856 38.989 38.000 0.222 0.000 1.245 217 I HN 0.710 nan 8.210 nan 0.000 0.434 218 A N 6.347 129.211 122.820 0.074 0.000 2.374 218 A HA 0.874 5.199 4.320 0.009 0.000 0.317 218 A C -0.971 176.776 177.584 0.273 0.000 1.094 218 A CA -0.545 51.611 52.037 0.198 0.000 0.765 218 A CB 1.877 20.988 19.000 0.185 0.000 1.268 218 A HN 0.386 nan 8.150 nan 0.000 0.438 219 V N 1.990 122.094 119.914 0.316 0.000 2.444 219 V HA 0.540 4.665 4.120 0.009 0.000 0.294 219 V C 0.404 176.649 176.094 0.252 0.000 1.022 219 V CA -0.283 62.188 62.300 0.284 0.000 0.850 219 V CB 1.621 33.591 31.823 0.245 0.000 0.992 219 V HN 1.091 nan 8.190 nan 0.000 0.426 220 T N 1.448 116.054 114.554 0.086 0.000 2.909 220 T HA 0.707 5.063 4.350 0.009 0.000 0.286 220 T C 0.354 175.118 174.700 0.108 0.000 1.002 220 T CA -0.004 62.082 62.100 -0.023 0.000 1.074 220 T CB 1.894 70.541 68.868 -0.368 0.000 0.984 220 T HN 0.989 nan 8.240 nan 0.000 0.495 221 A N 1.375 124.297 122.820 0.170 0.000 2.610 221 A HA 0.749 5.075 4.320 0.009 0.000 0.290 221 A C 1.363 179.033 177.584 0.144 0.000 1.001 221 A CA 0.100 52.268 52.037 0.218 0.000 1.004 221 A CB -0.833 18.444 19.000 0.461 0.000 1.220 221 A HN 1.900 nan 8.150 nan 0.000 0.507 222 G N 1.631 110.467 108.800 0.059 0.000 2.651 222 G HA2 -0.340 3.625 3.960 0.009 0.000 0.315 222 G HA3 -0.340 3.625 3.960 0.009 0.000 0.315 222 G C -0.682 174.253 174.900 0.059 0.000 1.258 222 G CA 0.641 45.764 45.100 0.038 0.000 1.002 222 G HN 0.429 nan 8.290 nan 0.000 0.551 223 P HA 0.166 nan 4.420 nan 0.000 0.230 223 P C 1.416 178.783 177.300 0.112 0.000 1.158 223 P CA 2.136 65.275 63.100 0.064 0.000 0.769 223 P CB -0.291 31.444 31.700 0.058 0.000 0.807 224 A N -0.843 122.075 122.820 0.164 0.000 2.208 224 A HA 0.485 4.810 4.320 0.009 0.000 0.209 224 A C 1.242 178.998 177.584 0.287 0.000 1.161 224 A CA 0.853 53.044 52.037 0.257 0.000 0.782 224 A CB -0.838 18.357 19.000 0.325 0.000 0.816 224 A HN 0.375 nan 8.150 nan 0.000 0.477 225 G N -2.009 106.890 108.800 0.164 0.000 2.451 225 G HA2 0.035 4.000 3.960 0.009 0.000 0.208 225 G HA3 0.035 4.000 3.960 0.009 0.000 0.208 225 G C -0.343 174.572 174.900 0.024 0.000 1.248 225 G CA -0.215 44.885 45.100 -0.001 0.000 0.989 225 G HN 1.536 nan 8.290 nan 0.000 0.559 226 C N 0.220 119.437 119.300 -0.138 0.000 2.642 226 C HA 0.756 5.222 4.460 0.009 0.000 0.344 226 C C -0.912 174.213 174.990 0.225 0.000 1.110 226 C CA -0.824 58.279 59.018 0.141 0.000 1.298 226 C CB 0.203 28.043 27.740 0.167 0.000 1.827 226 C HN 0.713 nan 8.230 nan 0.000 0.467 227 W N 5.311 126.873 121.300 0.435 0.000 2.551 227 W HA 0.605 5.270 4.660 0.009 0.000 0.330 227 W C -0.476 176.291 176.519 0.413 0.000 1.063 227 W CA -0.171 57.418 57.345 0.405 0.000 1.222 227 W CB 1.778 31.383 29.460 0.241 0.000 1.349 227 W HN 0.928 nan 8.180 nan 0.000 0.536 228 W N 1.255 122.730 121.300 0.291 0.000 3.074 228 W HA 0.607 5.273 4.660 0.009 0.000 0.332 228 W C -1.444 175.102 176.519 0.045 0.000 1.253 228 W CA -1.091 56.300 57.345 0.075 0.000 1.180 228 W CB 0.681 30.103 29.460 -0.063 0.000 1.445 228 W HN 0.264 nan 8.180 nan 0.000 0.573 229 T N -0.234 114.345 114.554 0.041 0.000 2.861 229 T HA 0.473 4.828 4.350 0.009 0.000 0.287 229 T C -0.576 174.169 174.700 0.076 0.000 1.003 229 T CA -0.841 61.243 62.100 -0.027 0.000 0.977 229 T CB 2.170 70.991 68.868 -0.077 0.000 0.996 229 T HN 0.564 nan 8.240 nan 0.000 0.448 230 E N 1.418 121.755 120.200 0.229 0.000 2.374 230 E HA 0.479 4.835 4.350 0.009 0.000 0.260 230 E C 0.619 177.375 176.600 0.260 0.000 1.101 230 E CA -0.530 56.076 56.400 0.343 0.000 0.907 230 E CB 0.787 30.712 29.700 0.375 0.000 1.014 230 E HN 0.981 nan 8.360 nan 0.000 0.427 231 A N 1.609 124.598 122.820 0.281 0.000 2.561 231 A HA -0.047 4.279 4.320 0.009 0.000 0.234 231 A C 0.622 178.337 177.584 0.218 0.000 1.055 231 A CA 0.745 52.918 52.037 0.226 0.000 0.756 231 A CB -0.230 18.865 19.000 0.159 0.000 0.986 231 A HN 0.781 nan 8.150 nan 0.000 0.505 232 D N -0.523 120.023 120.400 0.243 0.000 2.911 232 D HA -0.157 4.489 4.640 0.009 0.000 0.227 232 D C -0.390 176.019 176.300 0.182 0.000 1.164 232 D CA 1.990 56.113 54.000 0.205 0.000 0.782 232 D CB -0.773 40.104 40.800 0.129 0.000 1.094 232 D HN 0.732 nan 8.370 nan 0.000 0.425 233 D N -1.755 118.743 120.400 0.164 0.000 2.931 233 D HA 0.177 4.823 4.640 0.009 0.000 0.215 233 D C -2.406 173.628 176.300 -0.443 0.000 1.297 233 D CA -1.143 52.835 54.000 -0.036 0.000 0.892 233 D CB 1.775 42.588 40.800 0.021 0.000 1.642 233 D HN -0.100 nan 8.370 nan 0.000 0.560 234 P HA 0.067 nan 4.420 nan 0.000 0.249 234 P C 0.279 177.343 177.300 -0.393 0.000 1.229 234 P CA 0.070 62.770 63.100 -0.667 0.000 0.788 234 P CB 0.023 31.565 31.700 -0.263 0.000 1.072 235 T N 1.333 115.696 114.554 -0.319 0.000 2.831 235 T HA 0.086 4.442 4.350 0.009 0.000 0.291 235 T C 0.516 174.863 174.700 -0.589 0.000 0.981 235 T CA 0.296 62.168 62.100 -0.380 0.000 1.174 235 T CB 0.254 68.914 68.868 -0.346 0.000 0.929 235 T HN -0.182 nan 8.240 nan 0.000 0.532 236 V N 6.270 125.898 119.914 -0.478 0.000 2.432 236 V HA 0.206 4.331 4.120 0.009 0.000 0.271 236 V C 0.447 176.189 176.094 -0.586 0.000 1.046 236 V CA -0.626 61.428 62.300 -0.410 0.000 0.945 236 V CB 0.259 32.004 31.823 -0.131 0.000 0.992 236 V HN 0.811 nan 8.190 nan 0.000 0.471 237 H N 4.060 122.828 119.070 -0.503 0.000 2.533 237 H HA 0.565 5.126 4.556 0.009 0.000 0.343 237 H C -0.973 174.016 175.328 -0.564 0.000 1.160 237 H CA -0.582 54.998 56.048 -0.779 0.000 1.218 237 H CB 2.282 30.986 29.762 -1.763 0.000 1.566 237 H HN 0.576 nan 8.280 nan 0.000 0.522 238 F N 1.458 121.165 119.950 -0.405 0.000 2.578 238 F HA 0.314 4.847 4.527 0.009 0.000 0.311 238 F C -1.171 174.606 175.800 -0.039 0.000 1.094 238 F CA -0.769 57.029 58.000 -0.337 0.000 0.923 238 F CB 2.103 40.828 39.000 -0.458 0.000 1.230 238 F HN 0.356 nan 8.300 nan 0.000 0.450 239 Q N 3.808 123.069 119.800 -0.898 0.000 2.292 239 Q HA 0.366 4.711 4.340 0.009 0.000 0.270 239 Q C -0.854 174.553 176.000 -0.990 0.000 1.024 239 Q CA -0.647 54.802 55.803 -0.589 0.000 0.768 239 Q CB 1.629 30.419 28.738 0.088 0.000 1.250 239 Q HN 0.823 nan 8.270 nan 0.000 0.447 240 T N 0.628 114.767 114.554 -0.692 0.000 2.856 240 T HA 0.390 4.745 4.350 0.009 0.000 0.306 240 T C 0.447 175.203 174.700 0.095 0.000 1.062 240 T CA -0.271 61.703 62.100 -0.210 0.000 1.083 240 T CB 1.095 70.039 68.868 0.126 0.000 0.984 240 T HN 0.546 nan 8.240 nan 0.000 0.542 244 V N -1.644 118.250 119.914 -0.034 0.000 3.167 244 V HA 0.692 4.817 4.120 0.009 0.000 0.310 244 V C -0.293 175.801 176.094 0.000 0.000 1.207 244 V CA -1.143 61.142 62.300 -0.025 0.000 1.059 244 V CB 2.347 34.142 31.823 -0.045 0.000 1.079 244 V HN 0.742 nan 8.190 nan 0.000 0.446 245 E N 1.444 121.650 120.200 0.009 0.000 2.180 245 E HA 0.550 4.906 4.350 0.009 0.000 0.283 245 E C 0.229 176.843 176.600 0.024 0.000 1.061 245 E CA -0.287 56.125 56.400 0.021 0.000 0.861 245 E CB 1.135 30.850 29.700 0.026 0.000 1.056 245 E HN 1.168 nan 8.360 nan 0.000 0.407 246 A N 5.272 128.109 122.820 0.028 0.000 2.906 246 A HA 0.114 4.439 4.320 0.009 0.000 0.289 246 A C 1.072 178.686 177.584 0.050 0.000 1.675 246 A CA -0.338 51.718 52.037 0.033 0.000 1.372 246 A CB -0.181 18.838 19.000 0.032 0.000 1.091 246 A HN 0.635 nan 8.150 nan 0.000 0.579 247 V N 1.031 120.980 119.914 0.059 0.000 2.343 247 V HA -0.086 4.040 4.120 0.009 0.000 0.247 247 V C 0.820 176.982 176.094 0.113 0.000 1.051 247 V CA 2.248 64.603 62.300 0.090 0.000 1.036 247 V CB -0.420 31.466 31.823 0.104 0.000 0.654 247 V HN 0.869 nan 8.190 nan 0.000 0.451 248 D N -1.228 119.224 120.400 0.085 0.000 2.452 248 D HA 0.151 4.796 4.640 0.009 0.000 0.226 248 D C 0.647 176.963 176.300 0.027 0.000 1.366 248 D CA 0.390 54.433 54.000 0.071 0.000 0.986 248 D CB 1.452 42.295 40.800 0.071 0.000 1.420 248 D HN 0.229 nan 8.370 nan 0.000 0.583 249 T N 1.070 115.641 114.554 0.027 0.000 3.129 249 T HA 0.109 4.465 4.350 0.009 0.000 0.251 249 T C 1.067 175.769 174.700 0.003 0.000 1.117 249 T CA -0.325 61.783 62.100 0.014 0.000 1.034 249 T CB -0.139 68.741 68.868 0.020 0.000 0.968 249 T HN 0.222 nan 8.240 nan 0.000 0.526 250 L N 2.020 123.240 121.223 -0.006 0.000 2.559 250 L HA 0.427 4.772 4.340 0.009 0.000 0.274 250 L C 1.132 177.989 176.870 -0.022 0.000 1.205 250 L CA 0.948 55.777 54.840 -0.017 0.000 0.907 250 L CB -0.510 41.525 42.059 -0.041 0.000 1.153 250 L HN 0.564 nan 8.230 nan 0.000 0.490 251 A N 3.092 125.908 122.820 -0.007 0.000 3.383 251 A HA -0.238 4.087 4.320 0.009 0.000 0.264 251 A C 1.798 179.383 177.584 0.001 0.000 1.154 251 A CA 1.431 53.471 52.037 0.004 0.000 1.179 251 A CB -2.462 16.539 19.000 0.002 0.000 1.133 251 A HN 1.608 nan 8.150 nan 0.000 0.933 252 A N -0.386 122.430 122.820 -0.008 0.000 1.883 252 A HA 0.202 4.528 4.320 0.009 0.000 0.217 252 A C 2.752 180.315 177.584 -0.035 0.000 1.186 252 A CA 2.288 54.319 52.037 -0.011 0.000 0.624 252 A CB -1.380 17.614 19.000 -0.009 0.000 0.822 252 A HN 2.018 nan 8.150 nan 0.000 0.444 253 G N -0.209 108.540 108.800 -0.085 0.000 2.422 253 G HA2 -0.247 3.719 3.960 0.009 0.000 0.218 253 G HA3 -0.247 3.719 3.960 0.009 0.000 0.218 253 G C 1.111 175.767 174.900 -0.408 0.000 1.146 253 G CA 1.238 46.178 45.100 -0.266 0.000 0.769 253 G HN 0.502 nan 8.290 nan 0.000 0.547 254 D N 0.684 121.030 120.400 -0.091 0.000 2.117 254 D HA -0.091 4.555 4.640 0.009 0.000 0.197 254 D C 2.413 178.733 176.300 0.033 0.000 0.987 254 D CA 0.543 54.568 54.000 0.041 0.000 0.829 254 D CB -0.166 40.684 40.800 0.084 0.000 0.961 254 D HN 0.237 nan 8.370 nan 0.000 0.460 255 I N 0.608 121.187 120.570 0.015 0.000 2.226 255 I HA -0.198 3.978 4.170 0.009 0.000 0.245 255 I C 2.137 178.256 176.117 0.003 0.000 1.100 255 I CA 0.514 61.823 61.300 0.015 0.000 1.374 255 I CB -0.632 37.372 38.000 0.007 0.000 1.057 255 I HN -0.094 nan 8.210 nan 0.000 0.413 256 F N 1.248 121.096 119.950 -0.171 0.000 2.065 256 F HA -0.304 4.228 4.527 0.008 0.000 0.298 256 F C 2.739 178.492 175.800 -0.078 0.000 1.112 256 F CA 2.158 60.054 58.000 -0.173 0.000 1.212 256 F CB -0.689 38.142 39.000 -0.282 0.000 0.975 256 F HN 0.231 nan 8.300 nan 0.000 0.476 257 H N -1.363 117.906 119.070 0.331 0.000 2.353 257 H HA -0.038 4.524 4.556 0.010 0.000 0.300 257 H C 2.491 177.892 175.328 0.122 0.000 1.090 257 H CA 0.752 56.943 56.048 0.237 0.000 1.327 257 H CB -0.801 29.045 29.762 0.139 0.000 1.383 257 H HN 0.431 nan 8.280 nan 0.000 0.508 258 G N -0.142 108.758 108.800 0.167 0.000 2.418 258 G HA2 -0.257 3.709 3.960 0.009 0.000 0.217 258 G HA3 -0.257 3.709 3.960 0.009 0.000 0.217 258 G C 1.701 176.595 174.900 -0.010 0.000 1.158 258 G CA 1.349 46.486 45.100 0.062 0.000 0.771 258 G HN 0.320 nan 8.290 nan 0.000 0.545 259 T N 0.632 115.155 114.554 -0.051 0.000 2.746 259 T HA -0.120 4.236 4.350 0.009 0.000 0.267 259 T C 1.930 176.535 174.700 -0.159 0.000 1.039 259 T CA 1.130 63.149 62.100 -0.135 0.000 1.142 259 T CB -0.273 68.475 68.868 -0.200 0.000 0.866 259 T HN 0.244 nan 8.240 nan 0.000 0.444 260 F N 1.981 121.772 119.950 -0.266 0.000 2.146 260 F HA 0.066 4.598 4.527 0.008 0.000 0.298 260 F C 2.441 178.099 175.800 -0.237 0.000 1.096 260 F CA 0.910 58.743 58.000 -0.278 0.000 1.275 260 F CB -0.569 38.316 39.000 -0.193 0.000 1.008 260 F HN 0.132 nan 8.300 nan 0.000 0.480 261 A N 0.301 123.083 122.820 -0.064 0.000 1.877 261 A HA -0.189 4.136 4.320 0.009 0.000 0.216 261 A C 2.102 179.542 177.584 -0.240 0.000 1.186 261 A CA 1.786 53.724 52.037 -0.164 0.000 0.620 261 A CB -1.304 17.661 19.000 -0.059 0.000 0.822 261 A HN 0.487 nan 8.150 nan 0.000 0.443 262 L N -0.139 120.972 121.223 -0.187 0.000 2.046 262 L HA 0.077 4.423 4.340 0.009 0.000 0.208 262 L C 1.802 178.521 176.870 -0.251 0.000 1.077 262 L CA 1.426 56.157 54.840 -0.181 0.000 0.747 262 L CB -0.998 40.979 42.059 -0.136 0.000 0.896 262 L HN 0.430 nan 8.230 nan 0.000 0.432 266 E N 0.612 120.715 120.200 -0.162 0.000 2.482 266 E HA 0.360 4.715 4.350 0.009 0.000 0.196 266 E C 1.111 177.632 176.600 -0.132 0.000 1.047 266 E CA 0.478 56.797 56.400 -0.135 0.000 0.869 266 E CB 0.035 29.649 29.700 -0.143 0.000 0.836 266 E HN 1.178 nan 8.360 nan 0.000 0.520 270 S N 0.446 116.134 115.700 -0.022 0.000 2.359 270 S HA -0.184 4.292 4.470 0.009 0.000 0.224 270 S C 1.524 176.018 174.600 -0.175 0.000 1.035 270 S CA 1.866 60.035 58.200 -0.053 0.000 1.018 270 S CB -0.015 63.322 63.200 0.228 0.000 0.876 270 S HN 0.531 nan 8.310 nan 0.000 0.448 271 R N 1.216 121.707 120.500 -0.016 0.000 2.073 271 R HA -0.057 4.289 4.340 0.009 0.000 0.234 271 R C 2.426 178.697 176.300 -0.049 0.000 1.134 271 R CA 1.275 57.374 56.100 -0.001 0.000 0.952 271 R CB -0.542 29.899 30.300 0.235 0.000 0.850 271 R HN 0.368 nan 8.270 nan 0.000 0.433 272 A N 0.808 123.602 122.820 -0.043 0.000 1.917 272 A HA -0.190 4.136 4.320 0.009 0.000 0.219 272 A C 2.355 179.875 177.584 -0.106 0.000 1.182 272 A CA 1.978 53.979 52.037 -0.060 0.000 0.633 272 A CB -0.846 18.114 19.000 -0.067 0.000 0.819 272 A HN 0.572 nan 8.150 nan 0.000 0.448 273 A N -0.872 121.849 122.820 -0.165 0.000 1.898 273 A HA 0.071 4.397 4.320 0.009 0.000 0.216 273 A C 2.228 179.728 177.584 -0.139 0.000 1.181 273 A CA 1.632 53.532 52.037 -0.228 0.000 0.620 273 A CB -0.819 17.931 19.000 -0.416 0.000 0.819 273 A HN 0.386 nan 8.150 nan 0.000 0.442 274 V N -0.038 119.808 119.914 -0.112 0.000 2.358 274 V HA -0.258 3.867 4.120 0.009 0.000 0.246 274 V C 2.629 178.676 176.094 -0.078 0.000 1.047 274 V CA 2.219 64.462 62.300 -0.096 0.000 1.035 274 V CB -0.816 30.851 31.823 -0.260 0.000 0.658 274 V HN 0.519 nan 8.190 nan 0.000 0.452 275 R N -0.563 119.927 120.500 -0.018 0.000 2.080 275 R HA -0.190 4.155 4.340 0.009 0.000 0.236 275 R C 2.267 178.569 176.300 0.003 0.000 1.137 275 R CA 1.806 57.966 56.100 0.099 0.000 0.943 275 R CB -0.655 29.749 30.300 0.174 0.000 0.846 275 R HN 0.361 nan 8.270 nan 0.000 0.431 276 L N 0.659 121.839 121.223 -0.072 0.000 2.042 276 L HA -0.178 4.167 4.340 0.009 0.000 0.210 276 L C 2.017 178.757 176.870 -0.216 0.000 1.076 276 L CA 1.842 56.609 54.840 -0.121 0.000 0.749 276 L CB -0.363 41.612 42.059 -0.141 0.000 0.893 276 L HN 0.056 nan 8.230 nan 0.000 0.432 277 S N -1.126 114.352 115.700 -0.370 0.000 2.368 277 S HA -0.157 4.319 4.470 0.009 0.000 0.225 277 S C 2.001 176.319 174.600 -0.470 0.000 1.030 277 S CA 1.348 59.159 58.200 -0.648 0.000 0.999 277 S CB -0.352 61.983 63.200 -1.443 0.000 0.844 277 S HN 0.534 nan 8.310 nan 0.000 0.459 278 S N 1.252 116.794 115.700 -0.264 0.000 2.356 278 S HA -0.068 4.407 4.470 0.009 0.000 0.223 278 S C 2.066 176.575 174.600 -0.152 0.000 1.032 278 S CA 1.187 59.382 58.200 -0.007 0.000 1.005 278 S CB -0.436 62.772 63.200 0.013 0.000 0.867 278 S HN 0.336 nan 8.310 nan 0.000 0.449 279 V N 2.068 121.842 119.914 -0.233 0.000 2.343 279 V HA -0.183 3.942 4.120 0.009 0.000 0.247 279 V C 2.643 178.634 176.094 -0.171 0.000 1.051 279 V CA 1.625 63.763 62.300 -0.270 0.000 1.036 279 V CB -1.265 30.428 31.823 -0.216 0.000 0.654 279 V HN 0.531 nan 8.190 nan 0.000 0.451 280 A N 0.171 122.905 122.820 -0.144 0.000 1.883 280 A HA -0.171 4.154 4.320 0.009 0.000 0.217 280 A C 2.445 179.980 177.584 -0.080 0.000 1.186 280 A CA 2.305 54.274 52.037 -0.114 0.000 0.624 280 A CB -0.863 18.058 19.000 -0.131 0.000 0.822 280 A HN 0.578 nan 8.150 nan 0.000 0.444 281 A N -0.205 122.582 122.820 -0.056 0.000 1.902 281 A HA 0.146 4.471 4.320 0.009 0.000 0.217 281 A C 2.536 180.101 177.584 -0.033 0.000 1.181 281 A CA 2.227 54.259 52.037 -0.007 0.000 0.623 281 A CB -1.113 17.939 19.000 0.087 0.000 0.818 281 A HN 1.120 nan 8.150 nan 0.000 0.443 282 A N -0.226 122.550 122.820 -0.073 0.000 1.883 282 A HA -0.120 4.205 4.320 0.009 0.000 0.217 282 A C 2.200 179.739 177.584 -0.075 0.000 1.186 282 A CA 1.652 53.631 52.037 -0.097 0.000 0.624 282 A CB -0.718 18.169 19.000 -0.189 0.000 0.822 282 A HN 0.480 nan 8.150 nan 0.000 0.444 283 L N -0.493 120.682 121.223 -0.081 0.000 2.012 283 L HA -0.229 4.117 4.340 0.009 0.000 0.210 283 L C 2.707 179.560 176.870 -0.028 0.000 1.073 283 L CA 1.973 56.780 54.840 -0.055 0.000 0.748 283 L CB -0.393 41.631 42.059 -0.058 0.000 0.891 283 L HN 0.428 nan 8.230 nan 0.000 0.431 284 K N -0.212 120.173 120.400 -0.025 0.000 2.147 284 K HA -0.190 4.135 4.320 0.009 0.000 0.205 284 K C 2.007 178.606 176.600 -0.002 0.000 1.049 284 K CA 1.563 57.846 56.287 -0.006 0.000 0.936 284 K CB -0.203 32.296 32.500 -0.001 0.000 0.722 284 K HN 0.408 nan 8.250 nan 0.000 0.446 285 C N 0.858 120.154 119.300 -0.007 0.000 2.437 285 C HA -0.027 4.439 4.460 0.009 0.000 0.283 285 C C 2.424 177.425 174.990 0.019 0.000 1.424 285 C CA 1.369 60.389 59.018 0.004 0.000 1.782 285 C CB -1.120 26.619 27.740 -0.001 0.000 1.833 285 C HN 0.637 nan 8.230 nan 0.000 0.532 286 T N -2.709 111.855 114.554 0.016 0.000 3.129 286 T HA 0.190 4.545 4.350 0.009 0.000 0.251 286 T C 0.243 174.974 174.700 0.052 0.000 1.117 286 T CA 0.365 62.483 62.100 0.029 0.000 1.034 286 T CB -0.167 68.710 68.868 0.014 0.000 0.968 286 T HN 0.169 nan 8.240 nan 0.000 0.526 287 V N 2.198 122.144 119.914 0.053 0.000 2.487 287 V HA 0.472 4.598 4.120 0.009 0.000 0.298 287 V C -0.480 175.670 176.094 0.093 0.000 1.028 287 V CA -1.610 60.736 62.300 0.077 0.000 0.860 287 V CB 1.311 33.163 31.823 0.049 0.000 0.991 287 V HN 0.467 nan 8.190 nan 0.000 0.427 288 F N 4.099 124.062 119.950 0.022 0.000 2.578 288 F HA 0.536 5.069 4.527 0.010 0.000 0.376 288 F C 0.962 176.763 175.800 0.001 0.000 1.085 288 F CA 1.119 59.126 58.000 0.013 0.000 1.260 288 F CB 0.621 39.630 39.000 0.014 0.000 1.095 288 F HN 0.765 nan 8.300 nan 0.000 0.573 289 G N 3.452 111.666 108.800 -0.977 0.000 2.325 289 G HA2 0.406 4.371 3.960 0.009 0.000 0.214 289 G HA3 0.406 4.371 3.960 0.009 0.000 0.214 289 G C 0.402 175.029 174.900 -0.455 0.000 1.087 289 G CA -0.010 44.516 45.100 -0.957 0.000 0.811 289 G HN 1.890 nan 8.290 nan 0.000 0.486 290 G N 1.091 109.682 108.800 -0.348 0.000 2.561 290 G HA2 -0.258 3.708 3.960 0.009 0.000 0.289 290 G HA3 -0.258 3.708 3.960 0.009 0.000 0.289 290 G C 1.353 176.189 174.900 -0.106 0.000 1.169 290 G CA 1.614 46.604 45.100 -0.183 0.000 0.980 290 G HN 1.850 nan 8.290 nan 0.000 0.550 291 R N 0.338 120.792 120.500 -0.077 0.000 2.316 291 R HA 0.298 4.643 4.340 0.009 0.000 0.202 291 R C 2.451 178.783 176.300 0.053 0.000 1.029 291 R CA 1.444 57.549 56.100 0.009 0.000 1.018 291 R CB -0.210 30.104 30.300 0.022 0.000 0.888 291 R HN 0.471 nan 8.270 nan 0.000 0.471 292 I N 1.869 122.411 120.570 -0.047 0.000 2.454 292 I HA -0.030 4.145 4.170 0.009 0.000 0.254 292 I C 1.872 178.037 176.117 0.079 0.000 1.156 292 I CA 0.856 62.150 61.300 -0.011 0.000 1.433 292 I CB -0.452 37.499 38.000 -0.082 0.000 1.082 292 I HN 0.374 nan 8.210 nan 0.000 0.432 293 G N 0.185 109.012 108.800 0.044 0.000 2.848 293 G HA2 0.159 4.124 3.960 0.009 0.000 0.208 293 G HA3 0.159 4.124 3.960 0.009 0.000 0.208 293 G C 0.822 175.757 174.900 0.058 0.000 1.152 293 G CA 0.297 45.425 45.100 0.048 0.000 0.789 293 G HN 0.553 nan 8.290 nan 0.000 0.531 294 A N 1.846 124.735 122.820 0.115 0.000 2.545 294 A HA 0.441 4.766 4.320 0.009 0.000 0.253 294 A C -1.554 176.011 177.584 -0.031 0.000 1.074 294 A CA -0.684 51.378 52.037 0.041 0.000 0.760 294 A CB 0.288 19.316 19.000 0.046 0.000 1.005 294 A HN 0.263 nan 8.150 nan 0.000 0.506 295 P HA 0.224 nan 4.420 nan 0.000 0.276 295 P C 0.407 177.636 177.300 -0.119 0.000 1.252 295 P CA -0.154 62.903 63.100 -0.072 0.000 0.802 295 P CB 0.561 32.222 31.700 -0.066 0.000 1.035 296 T N -1.333 113.157 114.554 -0.107 0.000 2.802 296 T HA 0.104 4.459 4.350 0.009 0.000 0.305 296 T C 1.372 176.000 174.700 -0.120 0.000 1.053 296 T CA -0.190 61.832 62.100 -0.130 0.000 1.058 296 T CB 0.534 69.341 68.868 -0.103 0.000 0.988 296 T HN 0.246 nan 8.240 nan 0.000 0.539 297 R N 0.734 121.156 120.500 -0.131 0.000 2.081 297 R HA -0.067 4.279 4.340 0.009 0.000 0.235 297 R C 2.223 178.472 176.300 -0.085 0.000 1.131 297 R CA 1.940 57.972 56.100 -0.114 0.000 0.960 297 R CB -1.076 29.153 30.300 -0.119 0.000 0.856 297 R HN 0.844 nan 8.270 nan 0.000 0.436 298 E N 0.560 120.714 120.200 -0.075 0.000 2.152 298 E HA -0.125 4.230 4.350 0.009 0.000 0.192 298 E C 1.547 178.120 176.600 -0.045 0.000 0.983 298 E CA 1.512 57.879 56.400 -0.055 0.000 0.818 298 E CB -0.047 29.624 29.700 -0.048 0.000 0.758 298 E HN 0.521 nan 8.360 nan 0.000 0.467 299 E N -0.757 119.414 120.200 -0.049 0.000 2.077 299 E HA -0.156 4.199 4.350 0.009 0.000 0.193 299 E C 1.931 178.507 176.600 -0.040 0.000 0.989 299 E CA 1.779 58.156 56.400 -0.039 0.000 0.800 299 E CB -0.109 29.566 29.700 -0.041 0.000 0.746 299 E HN 0.273 nan 8.360 nan 0.000 0.452 300 T N 1.281 115.802 114.554 -0.056 0.000 2.708 300 T HA -0.132 4.223 4.350 0.009 0.000 0.266 300 T C 1.596 176.276 174.700 -0.033 0.000 1.037 300 T CA 1.000 63.065 62.100 -0.058 0.000 1.146 300 T CB -0.143 68.675 68.868 -0.083 0.000 0.865 300 T HN 0.118 nan 8.240 nan 0.000 0.435 301 E N 0.965 121.144 120.200 -0.035 0.000 2.077 301 E HA -0.155 4.201 4.350 0.009 0.000 0.193 301 E C 2.311 178.913 176.600 0.004 0.000 0.989 301 E CA 1.167 57.556 56.400 -0.018 0.000 0.800 301 E CB -0.234 29.448 29.700 -0.030 0.000 0.746 301 E HN 0.475 nan 8.360 nan 0.000 0.452 302 E N 1.392 121.591 120.200 -0.002 0.000 2.047 302 E HA -0.030 4.326 4.350 0.009 0.000 0.191 302 E C 0.757 177.375 176.600 0.032 0.000 0.987 302 E CA 0.846 57.252 56.400 0.010 0.000 0.799 302 E CB -0.256 29.445 29.700 0.001 0.000 0.752 302 E HN 0.176 nan 8.360 nan 0.000 0.449 306 Q N -0.011 119.844 119.800 0.092 0.000 2.084 306 Q HA -0.190 4.156 4.340 0.009 0.000 0.202 306 Q C 1.483 177.569 176.000 0.143 0.000 0.978 306 Q CA 2.043 57.902 55.803 0.092 0.000 0.844 306 Q CB -0.164 28.627 28.738 0.087 0.000 0.898 306 Q HN 0.417 nan 8.270 nan 0.000 0.426 307 W N 1.626 122.921 121.300 -0.009 0.000 2.358 307 W HA -0.121 4.544 4.660 0.009 0.000 0.303 307 W C 1.491 178.006 176.519 -0.007 0.000 1.208 307 W CA 1.057 58.398 57.345 -0.007 0.000 1.274 307 W CB -0.364 29.090 29.460 -0.010 0.000 1.138 307 W HN -0.002 nan 8.180 nan 0.000 0.515 308 L N 0.603 121.694 121.223 -0.220 0.000 2.353 308 L HA -0.124 4.222 4.340 0.009 0.000 0.220 308 L C 1.451 178.182 176.870 -0.232 0.000 1.133 308 L CA 1.292 55.890 54.840 -0.404 0.000 0.798 308 L CB -0.627 41.279 42.059 -0.256 0.000 0.922 308 L HN 0.044 nan 8.230 nan 0.000 0.445 309 E N 0.009 120.141 120.200 -0.114 0.000 2.465 309 E HA 0.044 4.400 4.350 0.009 0.000 0.195 309 E C 0.331 176.903 176.600 -0.046 0.000 1.028 309 E CA -0.347 56.011 56.400 -0.070 0.000 0.899 309 E CB 0.315 29.997 29.700 -0.029 0.000 1.032 309 E HN 0.420 nan 8.360 nan 0.000 0.468 310 R N 1.847 122.313 120.500 -0.055 0.000 2.784 310 R HA 0.122 4.468 4.340 0.009 0.000 0.266 310 R C 0.042 176.333 176.300 -0.015 0.000 1.044 310 R CA 0.183 56.282 56.100 -0.001 0.000 1.151 310 R CB 0.376 30.704 30.300 0.047 0.000 1.037 310 R HN -0.024 nan 8.270 nan 0.000 0.478 311 E N 0.000 120.206 120.200 0.010 0.000 2.725 311 E HA 0.000 4.356 4.350 0.009 0.000 0.291 311 E CA 0.000 56.404 56.400 0.007 0.000 0.976 311 E CB 0.000 29.701 29.700 0.002 0.000 0.812 311 E HN 0.000 nan 8.360 nan 0.000 0.440