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 2xtg_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII ARRKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.564 177.584 -0.033 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 3 V N 1.396 121.280 119.914 -0.050 0.000 3.814 3 V HA -0.209 3.908 4.120 -0.006 0.000 0.480 3 V C 0.264 176.333 176.094 -0.042 0.000 0.682 3 V CA 1.512 63.782 62.300 -0.050 0.000 1.959 3 V CB -1.553 30.255 31.823 -0.025 0.000 2.372 3 V HN 0.678 nan 8.190 nan 0.000 0.501 4 K N 3.162 123.531 120.400 -0.053 0.000 2.326 4 K HA 0.513 4.830 4.320 -0.006 0.000 0.275 4 K C 0.010 176.630 176.600 0.034 0.000 1.018 4 K CA -0.550 55.707 56.287 -0.050 0.000 0.962 4 K CB 0.839 33.292 32.500 -0.078 0.000 0.953 4 K HN 0.499 nan 8.250 nan 0.000 0.475 5 K N 1.388 121.760 120.400 -0.047 0.000 2.238 5 K HA 0.525 4.842 4.320 -0.006 0.000 0.239 5 K C -1.369 175.152 176.600 -0.131 0.000 0.987 5 K CA -0.484 55.824 56.287 0.035 0.000 0.857 5 K CB 0.767 33.264 32.500 -0.005 0.000 1.154 5 K HN 0.285 nan 8.250 nan 0.000 0.439 6 F N 0.990 120.909 119.950 -0.052 0.000 2.556 6 F HA 0.443 4.967 4.527 -0.006 0.000 0.314 6 F C 0.335 176.051 175.800 -0.141 0.000 1.106 6 F CA -0.833 57.112 58.000 -0.091 0.000 0.911 6 F CB 1.826 40.725 39.000 -0.168 0.000 1.190 6 F HN 0.251 nan 8.300 nan 0.000 0.448 7 K N 3.381 123.785 120.400 0.007 0.000 2.286 7 K HA 0.132 4.449 4.320 -0.006 0.000 0.256 7 K C -1.965 174.548 176.600 -0.144 0.000 0.999 7 K CA -1.210 55.077 56.287 -0.001 0.000 0.908 7 K CB 0.313 32.896 32.500 0.138 0.000 0.981 7 K HN 0.274 nan 8.250 nan 0.000 0.500 8 P HA 0.010 nan 4.420 nan 0.000 0.235 8 P C -0.680 176.583 177.300 -0.062 0.000 1.725 8 P CA 0.096 63.109 63.100 -0.145 0.000 0.894 8 P CB -0.514 31.120 31.700 -0.110 0.000 1.704 9 Y N -1.137 119.162 120.300 -0.001 0.000 2.496 9 Y HA 0.492 5.039 4.550 -0.005 0.000 0.313 9 Y C 0.331 176.225 175.900 -0.010 0.000 1.184 9 Y CA -0.818 57.282 58.100 0.000 0.000 1.275 9 Y CB -0.730 37.744 38.460 0.023 0.000 1.103 9 Y HN 0.056 nan 8.280 nan 0.000 0.513 10 T N -0.414 114.116 114.554 -0.040 0.000 3.253 10 T HA 0.197 4.543 4.350 -0.006 0.000 0.398 10 T C -3.435 171.176 174.700 -0.149 0.000 1.770 10 T CA -1.197 60.882 62.100 -0.034 0.000 1.100 10 T CB 1.157 70.057 68.868 0.054 0.000 1.663 10 T HN -0.013 nan 8.240 nan 0.000 0.482 11 P HA 0.177 nan 4.420 nan 0.000 0.271 11 P C 0.882 178.074 177.300 -0.180 0.000 1.244 11 P CA 1.307 64.301 63.100 -0.177 0.000 0.793 11 P CB 0.464 32.105 31.700 -0.099 0.000 0.984 12 S N -1.402 114.185 115.700 -0.188 0.000 2.879 12 S HA -0.308 4.159 4.470 -0.006 0.000 0.280 12 S C 1.331 175.834 174.600 -0.161 0.000 1.317 12 S CA 1.698 59.838 58.200 -0.100 0.000 1.310 12 S CB -2.088 61.075 63.200 -0.062 0.000 1.616 12 S HN 0.746 nan 8.310 nan 0.000 0.717 13 R N 1.484 121.832 120.500 -0.253 0.000 2.373 13 R HA 0.280 4.617 4.340 -0.006 0.000 0.221 13 R C 2.251 178.371 176.300 -0.301 0.000 0.893 13 R CA 0.326 56.246 56.100 -0.299 0.000 1.049 13 R CB 0.146 30.225 30.300 -0.369 0.000 1.119 13 R HN 0.772 nan 8.270 nan 0.000 0.535 14 R N -0.955 119.314 120.500 -0.385 0.000 2.119 14 R HA 0.035 4.372 4.340 -0.006 0.000 0.222 14 R C 0.936 177.122 176.300 -0.191 0.000 1.088 14 R CA 1.102 56.993 56.100 -0.348 0.000 0.984 14 R CB -0.405 29.571 30.300 -0.540 0.000 0.884 14 R HN 0.044 nan 8.270 nan 0.000 0.447 15 F N 1.575 121.482 119.950 -0.072 0.000 2.149 15 F HA 0.166 4.690 4.527 -0.006 0.000 0.294 15 F C 1.556 177.317 175.800 -0.064 0.000 1.095 15 F CA -0.410 57.553 58.000 -0.062 0.000 1.276 15 F CB -0.704 38.253 39.000 -0.071 0.000 1.023 15 F HN -0.026 nan 8.300 nan 0.000 0.480 16 M N 2.619 122.268 119.600 0.081 0.000 2.409 16 M HA 0.019 4.496 4.480 -0.006 0.000 0.376 16 M C -0.058 176.236 176.300 -0.010 0.000 1.631 16 M CA 0.442 55.716 55.300 -0.043 0.000 0.987 16 M CB -0.027 32.454 32.600 -0.198 0.000 2.090 16 M HN 0.328 nan 8.290 nan 0.000 0.474 17 T N 2.710 117.279 114.554 0.025 0.000 2.945 17 T HA 0.699 5.046 4.350 -0.006 0.000 0.286 17 T C -0.569 174.161 174.700 0.050 0.000 1.025 17 T CA -0.999 61.161 62.100 0.102 0.000 1.039 17 T CB 2.072 70.974 68.868 0.056 0.000 1.068 17 T HN 0.610 nan 8.240 nan 0.000 0.497 18 V N 1.472 121.457 119.914 0.118 0.000 2.709 18 V HA 0.717 4.833 4.120 -0.006 0.000 0.308 18 V C 0.464 176.506 176.094 -0.086 0.000 1.062 18 V CA -0.781 61.546 62.300 0.045 0.000 0.901 18 V CB 1.216 33.106 31.823 0.112 0.000 1.003 18 V HN 1.489 nan 8.190 nan 0.000 0.425 19 A N 4.299 127.028 122.820 -0.151 0.000 2.642 19 A HA 0.038 4.355 4.320 -0.006 0.000 0.228 19 A C 0.164 177.298 177.584 -0.750 0.000 1.045 19 A CA 0.734 52.586 52.037 -0.309 0.000 0.760 19 A CB -0.119 18.819 19.000 -0.104 0.000 0.958 19 A HN 0.907 nan 8.150 nan 0.000 0.505 20 D N 0.915 121.032 120.400 -0.471 0.000 2.280 20 D HA 0.454 5.090 4.640 -0.006 0.000 0.243 20 D C -0.296 175.839 176.300 -0.276 0.000 1.129 20 D CA -0.294 53.470 54.000 -0.394 0.000 0.848 20 D CB 0.226 40.944 40.800 -0.136 0.000 1.107 20 D HN 0.276 nan 8.370 nan 0.000 0.471 21 F N 1.150 121.130 119.950 0.049 0.000 2.641 21 F HA 0.060 4.583 4.527 -0.006 0.000 0.302 21 F C 2.300 178.119 175.800 0.032 0.000 1.098 21 F CA -0.262 57.765 58.000 0.045 0.000 1.318 21 F CB -0.547 38.465 39.000 0.020 0.000 1.035 21 F HN 0.307 nan 8.300 nan 0.000 0.551 22 S N -1.503 114.298 115.700 0.169 0.000 2.555 22 S HA -0.091 4.376 4.470 -0.006 0.000 0.230 22 S C 1.771 176.434 174.600 0.104 0.000 0.978 22 S CA 0.517 58.783 58.200 0.110 0.000 0.934 22 S CB -0.086 63.150 63.200 0.060 0.000 0.766 22 S HN 0.242 nan 8.310 nan 0.000 0.533 23 E N 2.178 122.459 120.200 0.135 0.000 1.996 23 E HA -0.079 4.267 4.350 -0.006 0.000 0.197 23 E C 1.971 178.630 176.600 0.097 0.000 1.002 23 E CA 1.083 57.549 56.400 0.109 0.000 0.840 23 E CB -0.710 29.073 29.700 0.138 0.000 0.786 23 E HN 0.549 nan 8.360 nan 0.000 0.469 24 I N 1.205 121.852 120.570 0.130 0.000 2.224 24 I HA -0.323 3.843 4.170 -0.006 0.000 0.223 24 I C -0.002 176.150 176.117 0.059 0.000 0.979 24 I CA 2.363 63.716 61.300 0.088 0.000 1.295 24 I CB -0.968 37.088 38.000 0.093 0.000 1.002 24 I HN 0.317 nan 8.210 nan 0.000 0.381 25 T N 1.278 115.865 114.554 0.055 0.000 0.541 25 T HA -0.213 4.134 4.350 -0.006 0.000 0.774 25 T C 0.053 174.766 174.700 0.021 0.000 0.992 25 T CA 0.820 62.941 62.100 0.036 0.000 4.077 25 T CB -0.638 68.255 68.868 0.043 0.000 2.303 25 T HN 0.702 nan 8.240 nan 0.000 0.398 26 K N -0.309 120.099 120.400 0.014 0.000 4.854 26 K HA 0.080 4.396 4.320 -0.006 0.000 0.338 26 K C 0.022 176.628 176.600 0.010 0.000 1.013 26 K CA 1.884 58.176 56.287 0.008 0.000 1.072 26 K CB -1.515 30.988 32.500 0.004 0.000 1.642 26 K HN 1.577 nan 8.250 nan 0.000 0.426 27 T N -0.837 113.722 114.554 0.008 0.000 3.117 27 T HA 0.074 4.420 4.350 -0.006 0.000 0.393 27 T C 0.018 174.721 174.700 0.006 0.000 0.990 27 T CA 0.327 62.435 62.100 0.014 0.000 1.038 27 T CB -0.123 68.763 68.868 0.030 0.000 1.443 27 T HN 0.332 nan 8.240 nan 0.000 0.425 28 E N 3.577 123.776 120.200 -0.001 0.000 2.290 28 E HA 0.298 4.645 4.350 -0.006 0.000 0.195 28 E C -2.146 174.461 176.600 0.012 0.000 0.938 28 E CA 0.306 56.697 56.400 -0.015 0.000 1.018 28 E CB -0.374 29.298 29.700 -0.046 0.000 1.042 28 E HN 0.606 nan 8.360 nan 0.000 0.483 29 P HA -0.052 nan 4.420 nan 0.000 0.255 29 P C -0.295 177.036 177.300 0.052 0.000 1.173 29 P CA 0.447 63.564 63.100 0.028 0.000 0.780 29 P CB 0.455 32.167 31.700 0.020 0.000 0.758 30 E N 2.466 122.708 120.200 0.069 0.000 2.494 30 E HA -0.067 4.280 4.350 -0.006 0.000 0.262 30 E C 0.312 176.972 176.600 0.099 0.000 1.294 30 E CA 0.134 56.606 56.400 0.120 0.000 1.062 30 E CB 0.209 29.984 29.700 0.124 0.000 0.982 30 E HN 0.264 nan 8.360 nan 0.000 0.495 31 K N 1.002 121.468 120.400 0.111 0.000 2.219 31 K HA 0.030 4.347 4.320 -0.006 0.000 0.280 31 K C 0.888 177.485 176.600 -0.006 0.000 1.104 31 K CA 0.214 56.503 56.287 0.004 0.000 0.925 31 K CB -0.000 32.425 32.500 -0.124 0.000 1.261 31 K HN 0.419 nan 8.250 nan 0.000 0.445 32 S N 4.412 120.117 115.700 0.008 0.000 2.453 32 S HA -0.235 4.232 4.470 -0.006 0.000 0.250 32 S C 1.420 176.014 174.600 -0.010 0.000 1.044 32 S CA 1.768 59.971 58.200 0.006 0.000 1.010 32 S CB -0.248 62.955 63.200 0.005 0.000 0.793 32 S HN 0.719 nan 8.310 nan 0.000 0.493 33 L N 0.959 122.160 121.223 -0.038 0.000 1.971 33 L HA -0.007 4.329 4.340 -0.006 0.000 0.208 33 L C 2.366 179.203 176.870 -0.055 0.000 1.083 33 L CA 1.884 56.693 54.840 -0.052 0.000 0.753 33 L CB -0.698 41.315 42.059 -0.076 0.000 0.893 33 L HN 0.428 nan 8.230 nan 0.000 0.436 34 V N -1.590 118.260 119.914 -0.105 0.000 2.265 34 V HA -0.210 3.907 4.120 -0.006 0.000 0.224 34 V C 2.450 178.537 176.094 -0.011 0.000 1.023 34 V CA 1.420 63.663 62.300 -0.095 0.000 1.011 34 V CB -1.344 30.332 31.823 -0.245 0.000 0.651 34 V HN 0.582 nan 8.190 nan 0.000 0.466 35 K N 1.702 122.123 120.400 0.036 0.000 2.026 35 K HA -0.227 4.090 4.320 -0.006 0.000 0.225 35 K C -1.334 175.316 176.600 0.083 0.000 0.925 35 K CA 2.885 59.232 56.287 0.099 0.000 1.000 35 K CB -2.792 29.814 32.500 0.177 0.000 0.806 35 K HN 0.699 nan 8.250 nan 0.000 0.500 36 P HA -0.148 nan 4.420 nan 0.000 0.246 36 P C -0.472 176.893 177.300 0.108 0.000 1.092 36 P CA 1.198 64.344 63.100 0.076 0.000 0.795 36 P CB -0.276 31.452 31.700 0.047 0.000 0.700 37 L N 2.376 123.685 121.223 0.142 0.000 2.795 37 L HA 0.191 4.528 4.340 -0.006 0.000 0.260 37 L C 0.369 177.315 176.870 0.128 0.000 0.935 37 L CA -0.856 54.071 54.840 0.145 0.000 0.985 37 L CB 1.999 44.203 42.059 0.241 0.000 1.433 37 L HN 0.229 nan 8.230 nan 0.000 0.447 38 K N 4.883 125.325 120.400 0.069 0.000 2.405 38 K HA -0.021 4.295 4.320 -0.006 0.000 0.276 38 K C -0.362 176.260 176.600 0.037 0.000 1.099 38 K CA 0.278 56.594 56.287 0.048 0.000 1.120 38 K CB 0.453 32.967 32.500 0.024 0.000 0.877 38 K HN 0.456 nan 8.250 nan 0.000 0.472 39 K N 4.173 124.608 120.400 0.060 0.000 2.253 39 K HA 0.128 4.445 4.320 -0.006 0.000 0.277 39 K C -1.076 175.538 176.600 0.022 0.000 1.053 39 K CA -0.500 55.809 56.287 0.037 0.000 0.892 39 K CB 1.026 33.591 32.500 0.109 0.000 1.102 39 K HN 0.508 nan 8.250 nan 0.000 0.469 40 T N 2.900 117.452 114.554 -0.002 0.000 2.856 40 T HA 0.214 4.561 4.350 -0.006 0.000 0.292 40 T C 1.008 175.712 174.700 0.008 0.000 0.980 40 T CA -0.596 61.505 62.100 0.002 0.000 1.091 40 T CB 1.617 70.481 68.868 -0.007 0.000 0.936 40 T HN 0.780 nan 8.240 nan 0.000 0.503 41 G N 1.486 110.295 108.800 0.015 0.000 2.572 41 G HA2 0.432 4.389 3.960 -0.006 0.000 0.144 41 G HA3 0.432 4.389 3.960 -0.006 0.000 0.144 41 G C 0.658 175.568 174.900 0.016 0.000 1.747 41 G CA 0.067 45.180 45.100 0.021 0.000 1.007 41 G HN 1.468 nan 8.290 nan 0.000 0.452 42 G N -1.702 107.108 108.800 0.018 0.000 3.285 42 G HA2 0.102 4.059 3.960 -0.006 0.000 0.685 42 G HA3 0.102 4.059 3.960 -0.006 0.000 0.685 42 G C 0.289 175.198 174.900 0.015 0.000 0.938 42 G CA 0.336 45.444 45.100 0.013 0.000 0.778 42 G HN 1.068 nan 8.290 nan 0.000 0.515 43 R N 1.117 121.625 120.500 0.013 0.000 2.356 43 R HA 0.268 4.605 4.340 -0.006 0.000 0.234 43 R C 0.877 177.178 176.300 0.000 0.000 0.929 43 R CA 0.333 56.439 56.100 0.011 0.000 1.084 43 R CB -0.173 30.132 30.300 0.009 0.000 1.105 43 R HN 0.884 nan 8.270 nan 0.000 0.515 44 N N -0.693 118.006 118.700 -0.001 0.000 3.277 44 N HA 0.111 4.848 4.740 -0.006 0.000 0.278 44 N C -0.833 174.673 175.510 -0.006 0.000 1.544 44 N CA -0.619 52.428 53.050 -0.006 0.000 0.869 44 N CB 0.450 38.932 38.487 -0.008 0.000 1.584 44 N HN 0.006 nan 8.380 nan 0.000 0.564 45 N N -0.043 118.651 118.700 -0.009 0.000 2.019 45 N HA 0.085 4.821 4.740 -0.006 0.000 0.197 45 N C -0.381 175.124 175.510 -0.008 0.000 1.232 45 N CA 0.493 53.537 53.050 -0.010 0.000 1.059 45 N CB -0.669 37.810 38.487 -0.013 0.000 1.352 45 N HN 0.518 nan 8.380 nan 0.000 0.428 46 Q N 0.381 120.176 119.800 -0.009 0.000 2.835 46 Q HA 0.551 4.888 4.340 -0.006 0.000 0.235 46 Q C 0.351 176.348 176.000 -0.005 0.000 1.313 46 Q CA 0.266 56.065 55.803 -0.007 0.000 1.053 46 Q CB 0.205 28.938 28.738 -0.007 0.000 1.443 46 Q HN 0.840 nan 8.270 nan 0.000 0.576 47 G N 0.552 109.350 108.800 -0.004 0.000 4.492 47 G HA2 -0.253 3.704 3.960 -0.006 0.000 0.265 47 G HA3 -0.253 3.704 3.960 -0.006 0.000 0.265 47 G C -0.138 174.761 174.900 -0.002 0.000 1.702 47 G CA -0.741 44.358 45.100 -0.002 0.000 1.266 47 G HN 0.393 nan 8.290 nan 0.000 0.643 48 R N 1.933 122.433 120.500 -0.001 0.000 2.861 48 R HA 0.390 4.727 4.340 -0.006 0.000 0.268 48 R C 1.070 177.368 176.300 -0.003 0.000 1.027 48 R CA 0.395 56.495 56.100 0.001 0.000 1.163 48 R CB -0.627 29.677 30.300 0.006 0.000 1.060 48 R HN 1.044 nan 8.270 nan 0.000 0.483 49 I N -1.843 118.725 120.570 -0.004 0.000 2.385 49 I HA 0.300 4.467 4.170 -0.006 0.000 0.294 49 I C 0.763 176.875 176.117 -0.008 0.000 0.988 49 I CA -0.492 60.800 61.300 -0.012 0.000 1.265 49 I CB 1.836 39.819 38.000 -0.029 0.000 1.388 49 I HN 0.625 nan 8.210 nan 0.000 0.480 50 T N 1.632 116.178 114.554 -0.013 0.000 2.985 50 T HA 0.296 4.642 4.350 -0.006 0.000 0.254 50 T C 0.386 175.080 174.700 -0.009 0.000 1.021 50 T CA -0.081 62.011 62.100 -0.014 0.000 0.957 50 T CB 0.147 69.001 68.868 -0.024 0.000 1.047 50 T HN 0.430 nan 8.240 nan 0.000 0.511 51 V N 2.668 122.573 119.914 -0.014 0.000 2.419 51 V HA 0.462 4.579 4.120 -0.006 0.000 0.287 51 V C -0.343 175.710 176.094 -0.069 0.000 1.017 51 V CA -1.294 61.004 62.300 -0.004 0.000 0.844 51 V CB 1.272 33.107 31.823 0.020 0.000 1.011 51 V HN 0.313 nan 8.190 nan 0.000 0.429 52 R N 3.547 123.949 120.500 -0.165 0.000 2.643 52 R HA 0.390 4.726 4.340 -0.006 0.000 0.270 52 R C -0.010 175.957 176.300 -0.554 0.000 1.061 52 R CA -0.253 55.503 56.100 -0.573 0.000 1.107 52 R CB -0.039 29.627 30.300 -1.056 0.000 0.999 52 R HN 0.618 nan 8.270 nan 0.000 0.460 53 F N -1.589 118.330 119.950 -0.051 0.000 3.074 53 F HA -0.269 4.254 4.527 -0.006 0.000 0.287 53 F C 0.124 175.925 175.800 0.002 0.000 0.932 53 F CA 0.397 58.375 58.000 -0.036 0.000 0.995 53 F CB -1.400 37.548 39.000 -0.086 0.000 0.966 53 F HN 0.438 nan 8.300 nan 0.000 0.721 54 R N 0.462 121.023 120.500 0.102 0.000 2.828 54 R HA 0.901 5.237 4.340 -0.006 0.000 0.264 54 R C 0.724 177.073 176.300 0.082 0.000 1.022 54 R CA -0.310 55.847 56.100 0.095 0.000 1.021 54 R CB 1.580 31.918 30.300 0.063 0.000 1.163 54 R HN 0.654 nan 8.270 nan 0.000 0.494 55 G N -0.894 107.956 108.800 0.084 0.000 2.408 55 G HA2 0.322 4.279 3.960 -0.006 0.000 0.682 55 G HA3 0.322 4.279 3.960 -0.006 0.000 0.682 55 G C 0.044 174.998 174.900 0.089 0.000 1.303 55 G CA -0.006 45.138 45.100 0.074 0.000 0.966 55 G HN 1.011 nan 8.290 nan 0.000 0.560 56 G N -0.875 107.973 108.800 0.080 0.000 2.539 56 G HA2 0.433 4.389 3.960 -0.006 0.000 0.256 56 G HA3 0.433 4.389 3.960 -0.006 0.000 0.256 56 G C 1.622 176.590 174.900 0.112 0.000 1.233 56 G CA 1.772 46.929 45.100 0.095 0.000 0.936 56 G HN 3.286 nan 8.290 nan 0.000 0.571 57 G N -1.706 107.189 108.800 0.158 0.000 2.801 57 G HA2 0.209 4.165 3.960 -0.006 0.000 0.686 57 G HA3 0.209 4.165 3.960 -0.006 0.000 0.686 57 G C 0.026 175.033 174.900 0.178 0.000 1.507 57 G CA 1.003 46.225 45.100 0.204 0.000 0.980 57 G HN 2.301 nan 8.290 nan 0.000 0.589 58 H N 0.386 119.523 119.070 0.111 0.000 3.163 58 H HA 0.189 4.742 4.556 -0.006 0.000 0.321 58 H C 1.243 176.607 175.328 0.060 0.000 1.006 58 H CA 1.391 57.477 56.048 0.062 0.000 1.344 58 H CB 0.520 30.315 29.762 0.056 0.000 1.272 58 H HN 0.808 nan 8.280 nan 0.000 0.594 59 K N 2.896 123.044 120.400 -0.419 0.000 2.485 59 K HA 0.096 4.412 4.320 -0.006 0.000 0.277 59 K C -0.395 176.192 176.600 -0.023 0.000 0.990 59 K CA 0.227 56.389 56.287 -0.209 0.000 0.994 59 K CB 0.423 32.761 32.500 -0.269 0.000 0.906 59 K HN 0.668 nan 8.250 nan 0.000 0.488 60 R N 4.386 124.916 120.500 0.050 0.000 2.574 60 R HA 0.358 4.695 4.340 -0.006 0.000 0.288 60 R C -1.510 174.850 176.300 0.100 0.000 1.004 60 R CA -0.828 55.341 56.100 0.114 0.000 0.895 60 R CB 0.808 31.188 30.300 0.133 0.000 1.191 60 R HN 0.459 nan 8.270 nan 0.000 0.444 61 L N 4.275 125.562 121.223 0.106 0.000 2.322 61 L HA 0.354 4.690 4.340 -0.006 0.000 0.279 61 L C -0.914 176.028 176.870 0.120 0.000 1.036 61 L CA -0.549 54.353 54.840 0.103 0.000 0.807 61 L CB 1.242 43.349 42.059 0.079 0.000 1.226 61 L HN 0.679 nan 8.230 nan 0.000 0.433 62 Y N 4.023 124.335 120.300 0.021 0.000 2.404 62 Y HA 0.353 4.899 4.550 -0.006 0.000 0.344 62 Y C -0.107 175.802 175.900 0.014 0.000 0.995 62 Y CA -0.433 57.672 58.100 0.008 0.000 1.201 62 Y CB 0.503 38.967 38.460 0.005 0.000 1.151 62 Y HN 0.511 nan 8.280 nan 0.000 0.517 63 R N 6.609 126.654 120.500 -0.759 0.000 2.294 63 R HA 0.440 4.777 4.340 -0.006 0.000 0.319 63 R C -0.942 174.816 176.300 -0.903 0.000 0.984 63 R CA -0.583 55.185 56.100 -0.554 0.000 0.861 63 R CB 1.351 31.392 30.300 -0.431 0.000 1.104 63 R HN 0.793 nan 8.270 nan 0.000 0.451 64 I N 4.942 125.304 120.570 -0.347 0.000 2.440 64 I HA 0.401 4.568 4.170 -0.006 0.000 0.294 64 I C -0.469 175.604 176.117 -0.072 0.000 0.995 64 I CA -0.666 60.547 61.300 -0.145 0.000 1.306 64 I CB 0.620 38.700 38.000 0.133 0.000 1.407 64 I HN 0.583 nan 8.210 nan 0.000 0.501 65 I N 3.459 123.908 120.570 -0.202 0.000 2.769 65 I HA 0.413 4.580 4.170 -0.006 0.000 0.298 65 I C -1.125 174.774 176.117 -0.363 0.000 1.128 65 I CA -0.830 60.309 61.300 -0.268 0.000 1.031 65 I CB 1.583 39.300 38.000 -0.472 0.000 1.235 65 I HN 0.447 nan 8.210 nan 0.000 0.423 66 D N 3.659 123.954 120.400 -0.175 0.000 2.342 66 D HA 0.179 4.815 4.640 -0.006 0.000 0.260 66 D C -0.216 176.097 176.300 0.022 0.000 1.278 66 D CA 0.133 54.079 54.000 -0.090 0.000 0.910 66 D CB 0.136 40.918 40.800 -0.030 0.000 1.079 66 D HN 0.375 nan 8.370 nan 0.000 0.496 67 F N 3.305 123.193 119.950 -0.103 0.000 2.664 67 F HA 0.192 4.715 4.527 -0.006 0.000 0.303 67 F C 0.296 175.969 175.800 -0.212 0.000 1.092 67 F CA -0.128 57.809 58.000 -0.106 0.000 1.305 67 F CB -0.106 38.864 39.000 -0.050 0.000 1.054 67 F HN 0.415 nan 8.300 nan 0.000 0.565 68 K N -0.895 119.392 120.400 -0.189 0.000 2.707 68 K HA 0.288 4.604 4.320 -0.006 0.000 0.283 68 K C 0.251 176.419 176.600 -0.720 0.000 1.105 68 K CA -0.521 55.384 56.287 -0.637 0.000 1.018 68 K CB 1.010 32.821 32.500 -1.149 0.000 1.315 68 K HN -0.054 nan 8.250 nan 0.000 0.495 69 R N 1.518 121.781 120.500 -0.395 0.000 2.299 69 R HA -0.011 4.326 4.340 -0.006 0.000 0.197 69 R C 0.734 176.848 176.300 -0.309 0.000 0.971 69 R CA 0.835 56.785 56.100 -0.249 0.000 1.030 69 R CB -0.006 30.290 30.300 -0.006 0.000 0.932 69 R HN 0.799 nan 8.270 nan 0.000 0.477 70 W N 0.724 121.815 121.300 -0.349 0.000 2.662 70 W HA -0.098 4.559 4.660 -0.006 0.000 0.249 70 W C 0.495 176.853 176.519 -0.269 0.000 1.251 70 W CA 0.095 57.141 57.345 -0.498 0.000 1.277 70 W CB -0.373 28.621 29.460 -0.776 0.000 1.140 70 W HN -0.037 nan 8.180 nan 0.000 0.645 71 D N 1.057 121.316 120.400 -0.234 0.000 2.117 71 D HA -0.135 4.501 4.640 -0.006 0.000 0.197 71 D C 0.584 176.847 176.300 -0.062 0.000 0.987 71 D CA 1.373 55.337 54.000 -0.059 0.000 0.829 71 D CB -0.162 40.515 40.800 -0.204 0.000 0.961 71 D HN 0.286 nan 8.370 nan 0.000 0.460 72 K N 1.451 121.772 120.400 -0.131 0.000 2.459 72 K HA 0.277 4.594 4.320 -0.006 0.000 0.218 72 K C -0.690 175.907 176.600 -0.004 0.000 1.067 72 K CA -0.290 55.923 56.287 -0.124 0.000 1.045 72 K CB 1.818 34.107 32.500 -0.353 0.000 1.623 72 K HN -0.148 nan 8.250 nan 0.000 0.509 73 V N 0.635 120.560 119.914 0.019 0.000 2.843 73 V HA 0.054 4.170 4.120 -0.006 0.000 0.305 73 V C 1.610 177.743 176.094 0.064 0.000 1.065 73 V CA 0.646 62.978 62.300 0.053 0.000 1.116 73 V CB 0.859 32.707 31.823 0.041 0.000 0.968 73 V HN 1.028 nan 8.190 nan 0.000 0.487 74 G N 3.766 112.617 108.800 0.085 0.000 2.230 74 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.270 74 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.270 74 G C 0.234 175.185 174.900 0.086 0.000 0.987 74 G CA 0.316 45.463 45.100 0.077 0.000 0.664 74 G HN 0.537 nan 8.290 nan 0.000 0.539 75 I N 2.759 123.397 120.570 0.113 0.000 2.322 75 I HA 0.242 4.409 4.170 -0.006 0.000 0.292 75 I C -1.467 174.780 176.117 0.216 0.000 1.060 75 I CA -2.662 58.728 61.300 0.151 0.000 1.309 75 I CB 0.533 38.619 38.000 0.143 0.000 1.415 75 I HN -0.010 nan 8.210 nan 0.000 0.492 76 P HA 0.365 nan 4.420 nan 0.000 0.274 76 P C -0.885 176.439 177.300 0.040 0.000 1.237 76 P CA -0.297 62.849 63.100 0.077 0.000 0.793 76 P CB 1.910 33.639 31.700 0.049 0.000 0.977 77 A N 1.318 124.067 122.820 -0.118 0.000 2.556 77 A HA 0.614 4.931 4.320 -0.006 0.000 0.294 77 A C -0.807 176.677 177.584 -0.168 0.000 1.091 77 A CA -0.754 51.125 52.037 -0.264 0.000 0.704 77 A CB 1.649 20.104 19.000 -0.907 0.000 1.300 77 A HN 0.542 nan 8.150 nan 0.000 0.406 78 K N 0.786 121.120 120.400 -0.110 0.000 2.166 78 K HA 0.643 4.959 4.320 -0.006 0.000 0.245 78 K C -1.033 175.492 176.600 -0.125 0.000 0.967 78 K CA -0.531 55.704 56.287 -0.087 0.000 0.863 78 K CB 1.640 34.112 32.500 -0.047 0.000 1.107 78 K HN 0.463 nan 8.250 nan 0.000 0.436 79 V N 3.856 123.701 119.914 -0.114 0.000 2.439 79 V HA 0.062 4.178 4.120 -0.006 0.000 0.271 79 V C 1.186 177.173 176.094 -0.178 0.000 1.040 79 V CA 0.157 62.388 62.300 -0.115 0.000 1.002 79 V CB 0.383 32.164 31.823 -0.070 0.000 1.000 79 V HN 0.985 nan 8.190 nan 0.000 0.477 80 A N 4.404 127.076 122.820 -0.247 0.000 1.872 80 A HA 0.578 4.895 4.320 -0.006 0.000 0.214 80 A C 1.088 178.584 177.584 -0.146 0.000 1.187 80 A CA 1.312 53.145 52.037 -0.339 0.000 0.614 80 A CB -0.013 18.725 19.000 -0.437 0.000 0.826 80 A HN 1.459 nan 8.150 nan 0.000 0.442 81 A N -2.110 120.671 122.820 -0.065 0.000 2.522 81 A HA 0.553 4.870 4.320 -0.006 0.000 0.291 81 A C -1.408 176.184 177.584 0.015 0.000 1.039 81 A CA -0.634 51.392 52.037 -0.018 0.000 0.643 81 A CB -0.085 18.915 19.000 -0.001 0.000 1.310 81 A HN 0.381 nan 8.150 nan 0.000 0.436 82 I N 0.908 121.487 120.570 0.015 0.000 2.412 82 I HA 0.540 4.706 4.170 -0.006 0.000 0.296 82 I C 0.251 176.380 176.117 0.020 0.000 0.987 82 I CA -0.220 61.089 61.300 0.015 0.000 1.180 82 I CB 1.699 39.707 38.000 0.013 0.000 1.340 82 I HN 0.730 nan 8.210 nan 0.000 0.455 83 E N 3.313 123.511 120.200 -0.003 0.000 2.412 83 E HA 0.369 4.715 4.350 -0.006 0.000 0.255 83 E C -1.629 174.972 176.600 0.001 0.000 0.933 83 E CA -0.952 55.452 56.400 0.007 0.000 0.823 83 E CB 2.083 31.782 29.700 -0.003 0.000 1.352 83 E HN 0.484 nan 8.360 nan 0.000 0.406 84 Y N 1.337 121.563 120.300 -0.122 0.000 2.330 84 Y HA 0.236 4.782 4.550 -0.006 0.000 0.336 84 Y C -0.900 174.908 175.900 -0.153 0.000 1.036 84 Y CA -0.355 57.661 58.100 -0.139 0.000 1.125 84 Y CB 1.098 39.443 38.460 -0.191 0.000 1.194 84 Y HN 0.321 nan 8.280 nan 0.000 0.469 85 D N 7.798 127.804 120.400 -0.656 0.000 2.505 85 D HA 0.293 4.929 4.640 -0.006 0.000 0.249 85 D C -2.408 173.451 176.300 -0.735 0.000 1.082 85 D CA -2.223 51.458 54.000 -0.533 0.000 0.839 85 D CB 2.901 43.455 40.800 -0.410 0.000 1.317 85 D HN 0.388 nan 8.370 nan 0.000 0.497 86 P HA 0.130 nan 4.420 nan 0.000 0.261 86 P C -0.034 177.217 177.300 -0.081 0.000 1.268 86 P CA 0.020 62.980 63.100 -0.234 0.000 0.833 86 P CB 0.538 32.312 31.700 0.123 0.000 1.231 87 N N 1.336 119.985 118.700 -0.085 0.000 2.251 87 N HA 0.085 4.822 4.740 -0.006 0.000 0.217 87 N C 0.436 175.932 175.510 -0.024 0.000 1.124 87 N CA 0.017 53.066 53.050 -0.001 0.000 0.843 87 N CB 0.601 39.130 38.487 0.071 0.000 1.024 87 N HN 0.410 nan 8.380 nan 0.000 0.501 88 R N -1.866 118.575 120.500 -0.098 0.000 2.664 88 R HA 0.273 4.609 4.340 -0.006 0.000 0.260 88 R C 0.509 176.709 176.300 -0.166 0.000 1.062 88 R CA -0.591 55.450 56.100 -0.099 0.000 0.902 88 R CB 0.257 30.505 30.300 -0.087 0.000 1.258 88 R HN -0.129 nan 8.270 nan 0.000 0.465 89 S N 1.082 116.652 115.700 -0.217 0.000 2.372 89 S HA -0.223 4.244 4.470 -0.006 0.000 0.227 89 S C 1.461 175.884 174.600 -0.294 0.000 1.044 89 S CA 0.990 58.911 58.200 -0.466 0.000 1.050 89 S CB -0.660 62.133 63.200 -0.678 0.000 0.901 89 S HN 0.816 nan 8.310 nan 0.000 0.447 90 A N 2.482 125.185 122.820 -0.196 0.000 2.275 90 A HA 0.527 4.844 4.320 -0.006 0.000 0.276 90 A C 0.656 178.156 177.584 -0.141 0.000 1.232 90 A CA -0.122 51.833 52.037 -0.137 0.000 0.814 90 A CB 0.128 19.070 19.000 -0.098 0.000 1.145 90 A HN 0.530 nan 8.150 nan 0.000 0.508 91 R N -0.768 119.663 120.500 -0.115 0.000 2.651 91 R HA 0.438 4.774 4.340 -0.006 0.000 0.278 91 R C -1.084 175.143 176.300 -0.123 0.000 1.010 91 R CA -0.684 55.345 56.100 -0.117 0.000 0.896 91 R CB 1.846 32.119 30.300 -0.046 0.000 1.211 91 R HN 0.759 nan 8.270 nan 0.000 0.456 92 I N -0.557 119.909 120.570 -0.174 0.000 2.648 92 I HA 0.809 4.976 4.170 -0.006 0.000 0.304 92 I C -0.840 175.199 176.117 -0.129 0.000 1.009 92 I CA -0.750 60.430 61.300 -0.200 0.000 1.114 92 I CB 1.616 39.356 38.000 -0.433 0.000 1.293 92 I HN 0.661 nan 8.210 nan 0.000 0.449 93 A N 6.261 129.061 122.820 -0.033 0.000 2.355 93 A HA 0.719 5.035 4.320 -0.006 0.000 0.324 93 A C -1.089 176.626 177.584 0.217 0.000 1.117 93 A CA -0.741 51.331 52.037 0.060 0.000 0.785 93 A CB 1.483 20.505 19.000 0.037 0.000 1.254 93 A HN 0.898 nan 8.150 nan 0.000 0.453 94 L N 2.427 123.777 121.223 0.211 0.000 2.282 94 L HA 0.619 4.956 4.340 -0.006 0.000 0.288 94 L C -1.562 175.346 176.870 0.064 0.000 1.033 94 L CA -0.813 54.149 54.840 0.205 0.000 0.807 94 L CB 0.999 43.165 42.059 0.178 0.000 1.209 94 L HN 0.689 nan 8.230 nan 0.000 0.423 95 L N 3.033 124.294 121.223 0.064 0.000 2.381 95 L HA 0.472 4.809 4.340 -0.006 0.000 0.268 95 L C -0.791 176.182 176.870 0.172 0.000 0.997 95 L CA -0.761 54.079 54.840 0.001 0.000 0.818 95 L CB 1.356 43.306 42.059 -0.181 0.000 1.310 95 L HN 0.329 nan 8.230 nan 0.000 0.416 96 H N 1.503 120.507 119.070 -0.109 0.000 2.746 96 H HA 0.380 4.933 4.556 -0.006 0.000 0.269 96 H C -1.020 174.269 175.328 -0.066 0.000 1.248 96 H CA -0.868 55.153 56.048 -0.044 0.000 1.258 96 H CB -0.169 29.575 29.762 -0.031 0.000 1.441 96 H HN 0.413 nan 8.280 nan 0.000 0.508 97 Y N 1.441 121.783 120.300 0.070 0.000 2.620 97 Y HA -0.116 4.430 4.550 -0.006 0.000 0.330 97 Y C 1.772 177.684 175.900 0.020 0.000 1.186 97 Y CA 0.038 58.157 58.100 0.032 0.000 1.467 97 Y CB 0.620 39.082 38.460 0.003 0.000 1.262 97 Y HN 0.372 nan 8.280 nan 0.000 0.550 98 V N 2.200 122.212 119.914 0.164 0.000 2.453 98 V HA -0.331 3.785 4.120 -0.006 0.000 0.252 98 V C 2.067 178.210 176.094 0.082 0.000 1.068 98 V CA 2.188 64.547 62.300 0.097 0.000 1.070 98 V CB -0.379 31.491 31.823 0.079 0.000 0.664 98 V HN 0.890 nan 8.190 nan 0.000 0.461 99 D N 0.017 120.479 120.400 0.103 0.000 2.092 99 D HA -0.091 4.546 4.640 -0.006 0.000 0.193 99 D C 1.779 178.093 176.300 0.024 0.000 0.994 99 D CA 2.271 56.302 54.000 0.051 0.000 0.828 99 D CB 0.160 40.979 40.800 0.032 0.000 0.963 99 D HN 0.516 nan 8.370 nan 0.000 0.450 100 G N 0.241 109.057 108.800 0.027 0.000 3.110 100 G HA2 -0.161 3.796 3.960 -0.006 0.000 0.205 100 G HA3 -0.161 3.796 3.960 -0.006 0.000 0.205 100 G C 0.184 175.057 174.900 -0.046 0.000 1.019 100 G CA 0.231 45.316 45.100 -0.025 0.000 0.826 100 G HN 0.443 nan 8.290 nan 0.000 0.481 101 E N 1.193 121.380 120.200 -0.021 0.000 2.373 101 E HA 0.517 4.864 4.350 -0.006 0.000 0.263 101 E C -0.407 176.222 176.600 0.049 0.000 1.073 101 E CA -0.087 56.292 56.400 -0.035 0.000 0.894 101 E CB 0.490 30.131 29.700 -0.099 0.000 1.008 101 E HN 0.223 nan 8.360 nan 0.000 0.420 102 K N 3.232 123.634 120.400 0.003 0.000 2.259 102 K HA 0.512 4.828 4.320 -0.006 0.000 0.252 102 K C -0.453 176.169 176.600 0.037 0.000 0.936 102 K CA -0.747 55.567 56.287 0.045 0.000 0.810 102 K CB 1.874 34.324 32.500 -0.083 0.000 1.143 102 K HN 0.439 nan 8.250 nan 0.000 0.427 103 R N 1.239 121.814 120.500 0.125 0.000 2.764 103 R HA 0.358 4.694 4.340 -0.006 0.000 0.270 103 R C -1.406 174.936 176.300 0.071 0.000 1.014 103 R CA -1.025 55.118 56.100 0.071 0.000 0.904 103 R CB 1.165 31.575 30.300 0.183 0.000 1.236 103 R HN 0.408 nan 8.270 nan 0.000 0.466 104 Y N 0.935 121.246 120.300 0.018 0.000 2.341 104 Y HA 0.508 5.054 4.550 -0.005 0.000 0.337 104 Y C -0.220 175.654 175.900 -0.043 0.000 1.014 104 Y CA -1.232 56.847 58.100 -0.036 0.000 1.111 104 Y CB 1.321 39.721 38.460 -0.100 0.000 1.194 104 Y HN 0.419 nan 8.280 nan 0.000 0.462 105 I N 4.665 125.336 120.570 0.169 0.000 2.647 105 I HA 0.433 4.599 4.170 -0.006 0.000 0.295 105 I C -0.826 175.320 176.117 0.049 0.000 1.078 105 I CA -1.083 60.277 61.300 0.101 0.000 1.048 105 I CB 1.643 39.715 38.000 0.120 0.000 1.239 105 I HN 0.569 nan 8.210 nan 0.000 0.421 106 I N 7.653 128.271 120.570 0.080 0.000 2.576 106 I HA 0.280 4.446 4.170 -0.006 0.000 0.288 106 I C 0.242 176.390 176.117 0.052 0.000 1.126 106 I CA -0.105 61.228 61.300 0.056 0.000 1.362 106 I CB 0.222 38.312 38.000 0.151 0.000 1.419 106 I HN 0.814 nan 8.210 nan 0.000 0.533 107 A N 10.328 133.142 122.820 -0.011 0.000 2.491 107 A HA 0.386 4.702 4.320 -0.006 0.000 0.261 107 A C -2.237 175.297 177.584 -0.084 0.000 1.101 107 A CA -0.954 51.071 52.037 -0.020 0.000 0.772 107 A CB -0.427 18.559 19.000 -0.023 0.000 1.043 107 A HN 0.652 nan 8.150 nan 0.000 0.501 108 P HA 0.202 nan 4.420 nan 0.000 0.282 108 P C -0.556 176.696 177.300 -0.080 0.000 1.287 108 P CA -0.560 62.428 63.100 -0.187 0.000 0.792 108 P CB 0.545 32.168 31.700 -0.128 0.000 1.163 109 D N -1.506 118.852 120.400 -0.070 0.000 2.493 109 D HA 0.283 4.919 4.640 -0.006 0.000 0.240 109 D C 1.590 177.889 176.300 -0.002 0.000 1.142 109 D CA 2.266 56.250 54.000 -0.026 0.000 0.872 109 D CB -0.322 40.467 40.800 -0.018 0.000 1.173 109 D HN 0.681 nan 8.370 nan 0.000 0.467 110 G N 3.257 112.058 108.800 0.003 0.000 2.507 110 G HA2 -0.296 3.661 3.960 -0.006 0.000 0.240 110 G HA3 -0.296 3.661 3.960 -0.006 0.000 0.240 110 G C 0.418 175.324 174.900 0.010 0.000 1.119 110 G CA 0.153 45.258 45.100 0.009 0.000 0.664 110 G HN 0.598 nan 8.290 nan 0.000 0.516 111 L N 2.128 123.357 121.223 0.010 0.000 2.628 111 L HA 0.322 4.659 4.340 -0.006 0.000 0.274 111 L C 0.475 177.348 176.870 0.005 0.000 1.209 111 L CA 1.418 56.266 54.840 0.012 0.000 0.930 111 L CB -0.042 42.028 42.059 0.018 0.000 1.183 111 L HN 0.647 nan 8.230 nan 0.000 0.492 112 Q N 2.708 122.509 119.800 0.002 0.000 2.416 112 Q HA 0.502 4.838 4.340 -0.006 0.000 0.279 112 Q C -0.767 175.225 176.000 -0.012 0.000 1.101 112 Q CA -0.989 54.813 55.803 -0.002 0.000 0.830 112 Q CB 2.475 31.213 28.738 0.001 0.000 1.402 112 Q HN 0.471 nan 8.270 nan 0.000 0.445 113 V N 0.963 120.867 119.914 -0.017 0.000 2.637 113 V HA 0.362 4.479 4.120 -0.006 0.000 0.296 113 V C 1.123 177.197 176.094 -0.032 0.000 1.046 113 V CA 1.402 63.683 62.300 -0.033 0.000 1.066 113 V CB 0.514 32.315 31.823 -0.036 0.000 0.968 113 V HN 1.095 nan 8.190 nan 0.000 0.483 114 G N 3.343 112.117 108.800 -0.045 0.000 2.184 114 G HA2 -0.162 3.794 3.960 -0.006 0.000 0.206 114 G HA3 -0.162 3.794 3.960 -0.006 0.000 0.206 114 G C 0.025 174.908 174.900 -0.028 0.000 0.995 114 G CA -0.007 45.072 45.100 -0.034 0.000 0.651 114 G HN 0.613 nan 8.290 nan 0.000 0.511 115 Q N -0.440 119.341 119.800 -0.031 0.000 2.195 115 Q HA 0.705 5.041 4.340 -0.006 0.000 0.250 115 Q C -0.222 175.758 176.000 -0.032 0.000 0.988 115 Q CA -0.582 55.208 55.803 -0.022 0.000 0.911 115 Q CB 1.327 30.057 28.738 -0.014 0.000 1.258 115 Q HN 0.294 nan 8.270 nan 0.000 0.475 116 Q N 1.324 121.110 119.800 -0.023 0.000 2.275 116 Q HA 0.474 4.811 4.340 -0.006 0.000 0.266 116 Q C -1.822 174.167 176.000 -0.019 0.000 1.002 116 Q CA -0.385 55.400 55.803 -0.031 0.000 0.761 116 Q CB 2.039 30.766 28.738 -0.018 0.000 1.255 116 Q HN 0.532 nan 8.270 nan 0.000 0.446 117 V N 3.628 123.522 119.914 -0.034 0.000 3.211 117 V HA 0.910 5.027 4.120 -0.006 0.000 0.319 117 V C -1.256 174.841 176.094 0.006 0.000 1.096 117 V CA -0.258 62.038 62.300 -0.007 0.000 1.029 117 V CB 1.991 33.812 31.823 -0.003 0.000 1.137 117 V HN 0.645 nan 8.190 nan 0.000 0.453 118 V N 1.939 121.882 119.914 0.049 0.000 3.177 118 V HA 0.859 4.976 4.120 -0.006 0.000 0.287 118 V C -0.189 175.979 176.094 0.123 0.000 1.465 118 V CA 0.072 62.428 62.300 0.092 0.000 1.020 118 V CB 1.692 33.565 31.823 0.082 0.000 1.152 118 V HN 1.629 nan 8.190 nan 0.000 0.448 119 A N 2.784 125.701 122.820 0.161 0.000 2.806 119 A HA 1.062 5.379 4.320 -0.006 0.000 0.254 119 A C 0.586 178.292 177.584 0.203 0.000 1.437 119 A CA -0.110 52.054 52.037 0.212 0.000 0.903 119 A CB 0.617 19.747 19.000 0.217 0.000 1.609 119 A HN 2.865 nan 8.150 nan 0.000 0.505 120 G N -2.526 106.467 108.800 0.322 0.000 2.675 120 G HA2 0.043 4.000 3.960 -0.006 0.000 0.686 120 G HA3 0.043 4.000 3.960 -0.006 0.000 0.686 120 G C -2.405 172.520 174.900 0.042 0.000 1.215 120 G CA -0.213 45.007 45.100 0.200 0.000 0.777 120 G HN 0.482 nan 8.290 nan 0.000 0.638 121 P HA 0.042 nan 4.420 nan 0.000 0.234 121 P C 1.369 178.601 177.300 -0.114 0.000 1.167 121 P CA 1.533 64.386 63.100 -0.412 0.000 0.763 121 P CB 0.077 31.377 31.700 -0.667 0.000 0.835 122 D N -0.053 120.335 120.400 -0.020 0.000 2.162 122 D HA -0.042 4.594 4.640 -0.006 0.000 0.205 122 D C 0.770 177.101 176.300 0.051 0.000 0.964 122 D CA 0.109 54.132 54.000 0.038 0.000 0.847 122 D CB -0.994 39.830 40.800 0.041 0.000 0.988 122 D HN -0.028 nan 8.370 nan 0.000 0.480 123 A N 3.347 126.196 122.820 0.049 0.000 2.517 123 A HA -0.038 4.278 4.320 -0.006 0.000 0.286 123 A C -1.966 175.650 177.584 0.054 0.000 0.908 123 A CA -0.252 51.819 52.037 0.056 0.000 1.089 123 A CB -0.633 18.405 19.000 0.063 0.000 0.754 123 A HN 0.290 nan 8.150 nan 0.000 0.410 124 P HA 0.108 nan 4.420 nan 0.000 0.271 124 P C -0.063 177.263 177.300 0.044 0.000 1.226 124 P CA -0.251 62.876 63.100 0.045 0.000 0.765 124 P CB 0.556 32.280 31.700 0.039 0.000 0.835 125 I N 4.669 125.266 120.570 0.044 0.000 2.849 125 I HA -0.089 4.078 4.170 -0.006 0.000 0.288 125 I C 1.089 177.228 176.117 0.037 0.000 1.156 125 I CA 1.332 62.657 61.300 0.040 0.000 1.394 125 I CB -1.775 36.249 38.000 0.038 0.000 1.462 125 I HN 0.586 nan 8.210 nan 0.000 0.587 126 Q N 4.029 123.853 119.800 0.040 0.000 2.593 126 Q HA 0.255 4.592 4.340 -0.006 0.000 0.242 126 Q C -1.129 174.900 176.000 0.049 0.000 0.944 126 Q CA -0.814 55.013 55.803 0.041 0.000 1.041 126 Q CB 0.946 29.705 28.738 0.035 0.000 1.588 126 Q HN 0.045 nan 8.270 nan 0.000 0.464 127 V N 2.862 122.811 119.914 0.058 0.000 3.099 127 V HA -0.107 4.010 4.120 -0.006 0.000 0.272 127 V C 1.517 177.659 176.094 0.080 0.000 1.559 127 V CA 2.585 64.933 62.300 0.080 0.000 1.518 127 V CB -0.445 31.422 31.823 0.074 0.000 0.834 127 V HN 1.238 nan 8.190 nan 0.000 0.466 128 G N 4.134 113.001 108.800 0.111 0.000 3.349 128 G HA2 -0.227 3.730 3.960 -0.006 0.000 0.202 128 G HA3 -0.227 3.730 3.960 -0.006 0.000 0.202 128 G C 0.240 175.187 174.900 0.078 0.000 1.588 128 G CA 0.049 45.208 45.100 0.099 0.000 1.198 128 G HN 0.744 nan 8.290 nan 0.000 0.588 129 N N 2.094 120.831 118.700 0.063 0.000 2.206 129 N HA 0.433 5.169 4.740 -0.006 0.000 0.226 129 N C 0.270 175.820 175.510 0.066 0.000 1.272 129 N CA 1.307 54.396 53.050 0.066 0.000 0.863 129 N CB 0.463 38.985 38.487 0.058 0.000 1.092 129 N HN 1.467 nan 8.380 nan 0.000 0.440 130 A N 0.566 123.448 122.820 0.104 0.000 2.455 130 A HA 0.723 5.040 4.320 -0.006 0.000 0.300 130 A C -1.299 176.372 177.584 0.144 0.000 1.040 130 A CA -0.529 51.587 52.037 0.131 0.000 0.697 130 A CB 0.882 20.003 19.000 0.201 0.000 1.265 130 A HN 0.386 nan 8.150 nan 0.000 0.407 131 L N 0.526 121.697 121.223 -0.086 0.000 2.600 131 L HA 0.666 5.002 4.340 -0.006 0.000 0.257 131 L C -2.891 173.505 176.870 -0.791 0.000 1.048 131 L CA -2.036 52.492 54.840 -0.521 0.000 0.869 131 L CB 1.085 43.012 42.059 -0.219 0.000 1.482 131 L HN 0.301 nan 8.230 nan 0.000 0.408 132 P HA 0.289 nan 4.420 nan 0.000 0.271 132 P C 0.941 178.181 177.300 -0.099 0.000 1.220 132 P CA -0.254 62.541 63.100 -0.508 0.000 0.768 132 P CB 0.576 32.062 31.700 -0.358 0.000 0.848 133 L N 3.194 124.403 121.223 -0.023 0.000 2.054 133 L HA -0.311 4.025 4.340 -0.006 0.000 0.220 133 L C 2.429 179.343 176.870 0.073 0.000 1.081 133 L CA 2.063 56.920 54.840 0.029 0.000 0.780 133 L CB -0.903 41.182 42.059 0.043 0.000 0.893 133 L HN 0.498 nan 8.230 nan 0.000 0.438 134 R N -0.825 119.749 120.500 0.122 0.000 2.355 134 R HA -0.166 4.170 4.340 -0.006 0.000 0.219 134 R C 1.232 177.532 176.300 0.001 0.000 1.107 134 R CA 1.499 57.646 56.100 0.079 0.000 1.021 134 R CB -0.502 29.875 30.300 0.128 0.000 0.852 134 R HN 0.265 nan 8.270 nan 0.000 0.475 135 F N -0.011 119.900 119.950 -0.065 0.000 2.682 135 F HA 0.374 4.898 4.527 -0.006 0.000 0.308 135 F C 0.068 175.840 175.800 -0.047 0.000 1.093 135 F CA -0.949 57.017 58.000 -0.056 0.000 1.244 135 F CB 0.612 39.566 39.000 -0.076 0.000 1.052 135 F HN -0.125 nan 8.300 nan 0.000 0.573 136 I N 2.123 122.749 120.570 0.095 0.000 2.315 136 I HA 0.291 4.458 4.170 -0.006 0.000 0.291 136 I C -2.097 174.033 176.117 0.022 0.000 1.006 136 I CA -2.913 58.417 61.300 0.049 0.000 1.265 136 I CB 0.397 38.414 38.000 0.029 0.000 1.387 136 I HN -0.180 nan 8.210 nan 0.000 0.475 137 P HA -0.098 nan 4.420 nan 0.000 0.261 137 P C -0.368 176.935 177.300 0.006 0.000 1.165 137 P CA 0.003 63.107 63.100 0.006 0.000 0.759 137 P CB 0.235 31.942 31.700 0.011 0.000 0.772 138 V N 4.251 124.164 119.914 -0.001 0.000 2.540 138 V HA 0.328 4.445 4.120 -0.006 0.000 0.297 138 V C 1.322 177.420 176.094 0.006 0.000 1.024 138 V CA 1.793 64.093 62.300 0.001 0.000 1.105 138 V CB -0.545 31.276 31.823 -0.004 0.000 0.938 138 V HN 0.978 nan 8.190 nan 0.000 0.482 139 G N 3.617 112.423 108.800 0.010 0.000 2.184 139 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.206 139 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.206 139 G C 0.225 175.136 174.900 0.017 0.000 0.995 139 G CA 0.199 45.307 45.100 0.013 0.000 0.651 139 G HN 1.580 nan 8.290 nan 0.000 0.511 140 T N -0.214 114.351 114.554 0.019 0.000 2.869 140 T HA 0.671 5.017 4.350 -0.006 0.000 0.295 140 T C 0.821 175.538 174.700 0.030 0.000 0.987 140 T CA -0.126 61.989 62.100 0.025 0.000 1.109 140 T CB 2.144 71.028 68.868 0.026 0.000 0.932 140 T HN 1.542 nan 8.240 nan 0.000 0.518 141 V N 1.429 121.366 119.914 0.038 0.000 3.051 141 V HA 0.769 4.885 4.120 -0.006 0.000 0.306 141 V C 0.433 176.563 176.094 0.060 0.000 1.083 141 V CA -0.739 61.590 62.300 0.048 0.000 1.104 141 V CB 0.821 32.677 31.823 0.055 0.000 1.027 141 V HN 0.951 nan 8.190 nan 0.000 0.483 142 V N 2.806 122.761 119.914 0.068 0.000 3.216 142 V HA 0.685 4.802 4.120 -0.006 0.000 0.302 142 V C -1.090 175.072 176.094 0.113 0.000 1.286 142 V CA -0.337 62.002 62.300 0.066 0.000 1.048 142 V CB 2.286 34.112 31.823 0.004 0.000 1.081 142 V HN 1.488 nan 8.190 nan 0.000 0.442 143 H N 2.370 121.457 119.070 0.027 0.000 2.949 143 H HA 0.781 5.334 4.556 -0.006 0.000 0.310 143 H C 0.213 175.556 175.328 0.025 0.000 1.405 143 H CA -0.441 55.620 56.048 0.022 0.000 1.253 143 H CB 1.452 31.228 29.762 0.023 0.000 1.932 143 H HN 2.092 nan 8.280 nan 0.000 0.602 144 A N 0.256 123.101 122.820 0.042 0.000 2.610 144 A HA -0.102 4.214 4.320 -0.006 0.000 0.299 144 A C -0.178 177.356 177.584 -0.083 0.000 1.487 144 A CA 0.836 52.853 52.037 -0.033 0.000 0.743 144 A CB -2.542 16.441 19.000 -0.029 0.000 1.070 144 A HN 0.488 nan 8.150 nan 0.000 0.439 145 V N 0.071 119.955 119.914 -0.051 0.000 3.134 145 V HA 0.426 4.542 4.120 -0.006 0.000 0.313 145 V C 0.896 176.980 176.094 -0.017 0.000 1.069 145 V CA -0.575 61.712 62.300 -0.022 0.000 1.048 145 V CB 1.581 33.399 31.823 -0.008 0.000 1.119 145 V HN 0.657 nan 8.190 nan 0.000 0.461 146 E N 0.207 120.431 120.200 0.038 0.000 2.248 146 E HA 0.290 4.637 4.350 -0.006 0.000 0.272 146 E C 0.059 176.681 176.600 0.036 0.000 1.008 146 E CA -0.676 55.757 56.400 0.055 0.000 0.856 146 E CB 1.659 31.451 29.700 0.152 0.000 1.120 146 E HN 0.409 nan 8.360 nan 0.000 0.397 147 L N 1.093 122.329 121.223 0.022 0.000 2.316 147 L HA 0.162 4.498 4.340 -0.006 0.000 0.207 147 L C 0.060 176.939 176.870 0.014 0.000 1.070 147 L CA 1.435 56.276 54.840 0.002 0.000 0.820 147 L CB 0.321 42.373 42.059 -0.011 0.000 0.992 147 L HN 0.472 nan 8.230 nan 0.000 0.466 148 E N 0.007 120.232 120.200 0.042 0.000 2.340 148 E HA 0.330 4.676 4.350 -0.006 0.000 0.273 148 E C -2.557 174.081 176.600 0.064 0.000 0.891 148 E CA -2.187 54.238 56.400 0.042 0.000 0.757 148 E CB 2.138 31.854 29.700 0.027 0.000 1.231 148 E HN -0.150 nan 8.360 nan 0.000 0.439 149 P HA -0.033 nan 4.420 nan 0.000 0.268 149 P C -0.410 176.880 177.300 -0.018 0.000 1.204 149 P CA 0.059 63.152 63.100 -0.012 0.000 0.768 149 P CB 0.577 32.197 31.700 -0.135 0.000 0.842 150 K N 1.046 121.441 120.400 -0.008 0.000 3.407 150 K HA -0.161 4.156 4.320 -0.006 0.000 0.312 150 K C 0.853 177.657 176.600 0.339 0.000 1.302 150 K CA 1.168 57.506 56.287 0.084 0.000 0.931 150 K CB -1.808 30.589 32.500 -0.172 0.000 1.257 150 K HN 0.632 nan 8.250 nan 0.000 0.454 151 K N -0.083 120.485 120.400 0.280 0.000 2.262 151 K HA 0.216 4.533 4.320 -0.006 0.000 0.200 151 K C 1.073 177.770 176.600 0.162 0.000 1.058 151 K CA 0.926 57.316 56.287 0.172 0.000 0.974 151 K CB 0.771 33.330 32.500 0.098 0.000 0.910 151 K HN 0.324 nan 8.250 nan 0.000 0.484 152 G N 0.927 109.831 108.800 0.172 0.000 2.357 152 G HA2 0.205 4.162 3.960 -0.006 0.000 0.643 152 G HA3 0.205 4.162 3.960 -0.006 0.000 0.643 152 G C -1.262 173.622 174.900 -0.026 0.000 1.358 152 G CA -0.601 44.528 45.100 0.049 0.000 0.986 152 G HN 0.291 nan 8.290 nan 0.000 0.620 153 A N -0.254 122.484 122.820 -0.136 0.000 2.466 153 A HA 0.726 5.042 4.320 -0.006 0.000 0.238 153 A C 1.054 178.438 177.584 -0.333 0.000 1.074 153 A CA 1.375 53.271 52.037 -0.236 0.000 0.774 153 A CB 0.400 19.200 19.000 -0.332 0.000 1.015 153 A HN 1.149 nan 8.150 nan 0.000 0.498 154 K N -0.198 120.057 120.400 -0.241 0.000 2.706 154 K HA 0.138 4.454 4.320 -0.006 0.000 0.179 154 K C -1.043 175.481 176.600 -0.126 0.000 1.768 154 K CA -0.302 55.863 56.287 -0.203 0.000 1.281 154 K CB -0.030 32.401 32.500 -0.114 0.000 1.819 154 K HN 0.423 nan 8.250 nan 0.000 0.602 155 L N 1.600 122.773 121.223 -0.083 0.000 2.292 155 L HA 0.527 4.863 4.340 -0.006 0.000 0.284 155 L C 0.057 176.921 176.870 -0.010 0.000 1.065 155 L CA 0.023 54.840 54.840 -0.037 0.000 0.806 155 L CB 1.017 43.064 42.059 -0.020 0.000 1.175 155 L HN 0.348 nan 8.230 nan 0.000 0.431 156 A N 3.663 126.490 122.820 0.013 0.000 2.514 156 A HA -0.165 4.151 4.320 -0.006 0.000 0.290 156 A C 0.944 178.571 177.584 0.072 0.000 1.435 156 A CA 0.816 52.883 52.037 0.050 0.000 0.728 156 A CB -1.499 17.556 19.000 0.091 0.000 1.128 156 A HN 0.834 nan 8.150 nan 0.000 0.394 157 R N -0.516 120.003 120.500 0.032 0.000 2.544 157 R HA 0.438 4.775 4.340 -0.006 0.000 0.303 157 R C 0.886 177.192 176.300 0.011 0.000 0.939 157 R CA 0.434 56.559 56.100 0.041 0.000 1.102 157 R CB 0.681 30.992 30.300 0.019 0.000 1.440 157 R HN 1.173 nan 8.270 nan 0.000 0.532 158 A N 1.566 124.382 122.820 -0.007 0.000 2.296 158 A HA 0.674 4.990 4.320 -0.006 0.000 0.264 158 A C 0.142 177.686 177.584 -0.066 0.000 1.097 158 A CA -0.311 51.698 52.037 -0.046 0.000 0.811 158 A CB 0.319 19.305 19.000 -0.023 0.000 1.072 158 A HN 0.271 nan 8.150 nan 0.000 0.495 159 A N -0.335 122.411 122.820 -0.124 0.000 2.454 159 A HA 0.498 4.815 4.320 -0.006 0.000 0.260 159 A C 1.439 179.003 177.584 -0.032 0.000 1.106 159 A CA 0.544 52.522 52.037 -0.099 0.000 0.780 159 A CB -1.002 17.909 19.000 -0.149 0.000 1.044 159 A HN 2.706 nan 8.150 nan 0.000 0.498 160 G N 2.325 111.104 108.800 -0.036 0.000 2.155 160 G HA2 -0.225 3.732 3.960 -0.006 0.000 0.257 160 G HA3 -0.225 3.732 3.960 -0.006 0.000 0.257 160 G C 0.594 175.493 174.900 -0.001 0.000 0.983 160 G CA 1.267 46.358 45.100 -0.014 0.000 0.676 160 G HN 1.994 nan 8.290 nan 0.000 0.528 161 T N -1.647 112.905 114.554 -0.002 0.000 2.816 161 T HA 0.822 5.169 4.350 -0.006 0.000 0.282 161 T C 0.296 175.014 174.700 0.030 0.000 0.993 161 T CA 0.859 62.968 62.100 0.016 0.000 0.994 161 T CB 2.098 70.977 68.868 0.018 0.000 1.025 161 T HN 2.130 nan 8.240 nan 0.000 0.529 162 S N -0.876 114.850 115.700 0.044 0.000 2.701 162 S HA 0.613 5.079 4.470 -0.006 0.000 0.267 162 S C -1.092 173.539 174.600 0.052 0.000 1.034 162 S CA -0.804 57.437 58.200 0.069 0.000 0.867 162 S CB 0.364 63.612 63.200 0.079 0.000 1.123 162 S HN 1.781 nan 8.310 nan 0.000 0.470 163 A N 0.242 123.095 122.820 0.055 0.000 2.386 163 A HA 0.909 5.226 4.320 -0.006 0.000 0.308 163 A C -0.824 176.782 177.584 0.036 0.000 1.128 163 A CA -0.734 51.325 52.037 0.037 0.000 0.789 163 A CB 1.909 20.925 19.000 0.028 0.000 1.325 163 A HN 0.943 nan 8.150 nan 0.000 0.437 164 Q N 0.857 120.673 119.800 0.026 0.000 2.347 164 Q HA 0.477 4.814 4.340 -0.006 0.000 0.271 164 Q C -1.278 174.733 176.000 0.018 0.000 1.064 164 Q CA -0.831 54.987 55.803 0.024 0.000 0.800 164 Q CB 1.332 30.084 28.738 0.023 0.000 1.304 164 Q HN 0.657 nan 8.270 nan 0.000 0.438 165 I N 3.939 124.520 120.570 0.017 0.000 2.581 165 I HA -0.083 4.084 4.170 -0.006 0.000 0.285 165 I C 0.876 176.999 176.117 0.011 0.000 1.129 165 I CA 0.727 62.035 61.300 0.014 0.000 1.397 165 I CB 0.870 38.878 38.000 0.013 0.000 1.399 165 I HN 0.857 nan 8.210 nan 0.000 0.537 166 Q N 5.317 125.123 119.800 0.010 0.000 2.107 166 Q HA 0.246 4.582 4.340 -0.006 0.000 0.195 166 Q C 0.725 176.730 176.000 0.008 0.000 0.964 166 Q CA 1.133 56.942 55.803 0.009 0.000 0.833 166 Q CB 0.458 29.201 28.738 0.009 0.000 0.910 166 Q HN 0.902 nan 8.270 nan 0.000 0.465 167 G N -1.251 107.554 108.800 0.008 0.000 2.548 167 G HA2 0.535 4.492 3.960 -0.006 0.000 0.301 167 G HA3 0.535 4.492 3.960 -0.006 0.000 0.301 167 G C -1.510 173.395 174.900 0.008 0.000 1.349 167 G CA -0.989 44.114 45.100 0.006 0.000 0.792 167 G HN 0.014 nan 8.290 nan 0.000 0.481 168 R N -0.138 120.363 120.500 0.003 0.000 2.664 168 R HA 0.652 4.989 4.340 -0.006 0.000 0.286 168 R C -1.132 175.172 176.300 0.007 0.000 0.967 168 R CA -0.707 55.395 56.100 0.003 0.000 0.933 168 R CB 2.251 32.542 30.300 -0.016 0.000 1.146 168 R HN 0.534 nan 8.270 nan 0.000 0.468 169 E N 0.963 121.173 120.200 0.016 0.000 2.646 169 E HA 0.181 4.528 4.350 -0.006 0.000 0.336 169 E C -0.140 176.464 176.600 0.006 0.000 1.027 169 E CA -0.169 56.245 56.400 0.022 0.000 0.765 169 E CB 1.595 31.326 29.700 0.052 0.000 1.545 169 E HN 0.923 nan 8.360 nan 0.000 0.382 170 G N 3.233 112.016 108.800 -0.030 0.000 2.614 170 G HA2 -0.397 3.559 3.960 -0.006 0.000 0.303 170 G HA3 -0.397 3.559 3.960 -0.006 0.000 0.303 170 G C 0.626 175.447 174.900 -0.131 0.000 1.270 170 G CA 0.573 45.628 45.100 -0.075 0.000 0.988 170 G HN 0.642 nan 8.290 nan 0.000 0.551 171 D N -0.415 119.828 120.400 -0.262 0.000 2.310 171 D HA 0.004 4.640 4.640 -0.006 0.000 0.212 171 D C 0.393 176.403 176.300 -0.482 0.000 0.965 171 D CA 1.114 54.861 54.000 -0.421 0.000 0.879 171 D CB 0.088 40.496 40.800 -0.654 0.000 0.921 171 D HN 0.233 nan 8.370 nan 0.000 0.510 172 Y N 0.400 120.549 120.300 -0.251 0.000 2.361 172 Y HA 0.364 4.910 4.550 -0.005 0.000 0.332 172 Y C 0.276 176.115 175.900 -0.101 0.000 1.101 172 Y CA -1.243 56.736 58.100 -0.201 0.000 1.137 172 Y CB 1.567 39.934 38.460 -0.155 0.000 1.207 172 Y HN -0.360 nan 8.280 nan 0.000 0.463 173 V N 5.338 125.326 119.914 0.122 0.000 2.628 173 V HA 0.564 4.680 4.120 -0.006 0.000 0.306 173 V C -0.722 175.386 176.094 0.024 0.000 1.045 173 V CA -0.942 61.389 62.300 0.052 0.000 0.905 173 V CB 1.671 33.518 31.823 0.041 0.000 0.997 173 V HN 0.636 nan 8.190 nan 0.000 0.436 174 I N 7.151 127.730 120.570 0.016 0.000 2.312 174 I HA 0.379 4.546 4.170 -0.006 0.000 0.290 174 I C -0.095 176.024 176.117 0.003 0.000 1.008 174 I CA -0.008 61.294 61.300 0.004 0.000 1.226 174 I CB 1.151 39.158 38.000 0.011 0.000 1.371 174 I HN 0.422 nan 8.210 nan 0.000 0.468 175 L N 6.126 127.346 121.223 -0.005 0.000 2.365 175 L HA 0.594 4.931 4.340 -0.006 0.000 0.267 175 L C 0.222 177.094 176.870 0.004 0.000 1.033 175 L CA -0.923 53.917 54.840 0.001 0.000 0.802 175 L CB 1.310 43.368 42.059 -0.002 0.000 1.267 175 L HN 0.513 nan 8.230 nan 0.000 0.457 176 R N 1.370 121.875 120.500 0.008 0.000 2.487 176 R HA 0.429 4.766 4.340 -0.006 0.000 0.288 176 R C -1.076 175.232 176.300 0.013 0.000 1.394 176 R CA -0.471 55.635 56.100 0.011 0.000 1.155 176 R CB 0.572 30.879 30.300 0.012 0.000 1.156 176 R HN 0.487 nan 8.270 nan 0.000 0.553 177 L N 4.628 125.857 121.223 0.011 0.000 2.499 177 L HA 0.128 4.465 4.340 -0.006 0.000 0.281 177 L C -1.248 175.633 176.870 0.017 0.000 1.234 177 L CA -1.460 53.387 54.840 0.013 0.000 0.839 177 L CB 0.353 42.417 42.059 0.009 0.000 1.104 177 L HN 0.364 nan 8.230 nan 0.000 0.500 178 P HA -0.149 nan 4.420 nan 0.000 0.223 178 P C 0.657 177.970 177.300 0.021 0.000 1.140 178 P CA 1.151 64.264 63.100 0.022 0.000 0.783 178 P CB 0.193 31.907 31.700 0.024 0.000 0.759 179 S N -1.885 113.827 115.700 0.019 0.000 2.583 179 S HA 0.354 4.820 4.470 -0.006 0.000 0.239 179 S C 1.671 176.281 174.600 0.017 0.000 0.966 179 S CA 0.327 58.538 58.200 0.019 0.000 0.973 179 S CB -0.549 62.662 63.200 0.019 0.000 0.794 179 S HN 0.315 nan 8.310 nan 0.000 0.463 180 G N 2.207 111.017 108.800 0.016 0.000 2.480 180 G HA2 -0.366 3.591 3.960 -0.006 0.000 0.246 180 G HA3 -0.366 3.591 3.960 -0.006 0.000 0.246 180 G C 0.113 175.020 174.900 0.012 0.000 1.073 180 G CA 0.633 45.741 45.100 0.014 0.000 0.643 180 G HN 0.592 nan 8.290 nan 0.000 0.525 181 E N 0.718 120.926 120.200 0.012 0.000 2.481 181 E HA 0.322 4.669 4.350 -0.006 0.000 0.263 181 E C 0.383 176.988 176.600 0.009 0.000 0.992 181 E CA -0.179 56.227 56.400 0.011 0.000 0.938 181 E CB 0.075 29.782 29.700 0.011 0.000 0.933 181 E HN 0.393 nan 8.360 nan 0.000 0.453 182 L N 4.394 125.622 121.223 0.009 0.000 2.309 182 L HA 0.524 4.860 4.340 -0.006 0.000 0.282 182 L C 0.138 177.012 176.870 0.007 0.000 1.036 182 L CA -0.519 54.325 54.840 0.007 0.000 0.806 182 L CB 1.503 43.567 42.059 0.009 0.000 1.220 182 L HN 0.600 nan 8.230 nan 0.000 0.429 183 R N 2.111 122.611 120.500 -0.001 0.000 2.668 183 R HA 0.382 4.719 4.340 -0.006 0.000 0.272 183 R C -1.320 174.954 176.300 -0.044 0.000 1.019 183 R CA -0.736 55.357 56.100 -0.011 0.000 0.894 183 R CB 1.981 32.270 30.300 -0.020 0.000 1.228 183 R HN 0.425 nan 8.270 nan 0.000 0.460 184 K N 1.970 122.324 120.400 -0.076 0.000 2.143 184 K HA 0.520 4.837 4.320 -0.006 0.000 0.272 184 K C -0.975 175.379 176.600 -0.410 0.000 1.001 184 K CA -0.643 55.532 56.287 -0.188 0.000 0.915 184 K CB 1.812 34.205 32.500 -0.179 0.000 1.047 184 K HN 0.249 nan 8.250 nan 0.000 0.458 185 V N 1.424 121.142 119.914 -0.326 0.000 3.049 185 V HA 0.135 4.252 4.120 -0.006 0.000 0.309 185 V C -0.650 175.490 176.094 0.077 0.000 1.148 185 V CA -1.059 61.092 62.300 -0.249 0.000 0.990 185 V CB 1.789 33.564 31.823 -0.080 0.000 1.039 185 V HN 0.791 nan 8.190 nan 0.000 0.430 186 H N 1.274 120.475 119.070 0.218 0.000 2.815 186 H HA 0.325 4.877 4.556 -0.006 0.000 0.350 186 H C 1.344 176.762 175.328 0.150 0.000 1.080 186 H CA 1.178 57.433 56.048 0.346 0.000 1.433 186 H CB 1.693 31.580 29.762 0.209 0.000 1.432 186 H HN 0.854 nan 8.280 nan 0.000 0.592 187 G N 3.013 111.965 108.800 0.253 0.000 2.442 187 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.219 187 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.219 187 G C 1.288 176.319 174.900 0.218 0.000 1.141 187 G CA 0.395 45.612 45.100 0.195 0.000 0.763 187 G HN 0.620 nan 8.290 nan 0.000 0.554 188 E N -0.185 120.185 120.200 0.283 0.000 2.409 188 E HA -0.027 4.320 4.350 -0.006 0.000 0.198 188 E C 0.977 177.652 176.600 0.126 0.000 1.024 188 E CA -0.047 56.434 56.400 0.134 0.000 0.861 188 E CB -0.427 29.269 29.700 -0.007 0.000 0.788 188 E HN 0.323 nan 8.360 nan 0.000 0.521 189 C N 1.821 121.212 119.300 0.152 0.000 2.648 189 C HA 0.097 4.554 4.460 -0.006 0.000 0.419 189 C C 0.775 175.888 174.990 0.205 0.000 1.352 189 C CA -0.740 58.392 59.018 0.190 0.000 1.816 189 C CB -1.306 26.525 27.740 0.151 0.000 2.598 189 C HN 0.156 nan 8.230 nan 0.000 0.598 190 Y N 1.196 121.597 120.300 0.168 0.000 2.300 190 Y HA 0.514 5.060 4.550 -0.006 0.000 0.328 190 Y C 0.614 176.568 175.900 0.090 0.000 1.270 190 Y CA 0.458 58.649 58.100 0.151 0.000 1.352 190 Y CB 0.730 39.347 38.460 0.262 0.000 1.286 190 Y HN 0.863 nan 8.280 nan 0.000 0.536 191 A N 1.025 123.913 122.820 0.112 0.000 2.589 191 A HA 0.537 4.853 4.320 -0.006 0.000 0.296 191 A C -1.091 176.479 177.584 -0.023 0.000 1.062 191 A CA -0.585 51.469 52.037 0.030 0.000 0.686 191 A CB 1.322 20.324 19.000 0.002 0.000 1.282 191 A HN 0.565 nan 8.150 nan 0.000 0.404 192 T N 0.725 115.194 114.554 -0.142 0.000 2.779 192 T HA 0.509 4.855 4.350 -0.006 0.000 0.280 192 T C 0.024 174.568 174.700 -0.261 0.000 0.987 192 T CA -0.181 61.800 62.100 -0.197 0.000 0.966 192 T CB 0.695 69.440 68.868 -0.204 0.000 0.933 192 T HN 1.854 nan 8.240 nan 0.000 0.442 193 V N 5.580 125.452 119.914 -0.071 0.000 2.953 193 V HA 0.452 4.569 4.120 -0.006 0.000 0.304 193 V C 1.041 177.213 176.094 0.129 0.000 1.138 193 V CA 2.079 64.390 62.300 0.017 0.000 1.266 193 V CB -0.449 31.397 31.823 0.039 0.000 0.923 193 V HN 1.701 nan 8.190 nan 0.000 0.505 194 G N 3.634 112.529 108.800 0.158 0.000 2.707 194 G HA2 0.371 4.328 3.960 -0.006 0.000 0.686 194 G HA3 0.371 4.328 3.960 -0.006 0.000 0.686 194 G C -0.350 174.720 174.900 0.284 0.000 1.315 194 G CA -0.288 44.931 45.100 0.198 0.000 0.832 194 G HN 2.111 nan 8.290 nan 0.000 0.573 195 A N -0.759 122.128 122.820 0.113 0.000 2.282 195 A HA 0.794 5.111 4.320 -0.006 0.000 0.319 195 A C 1.597 179.055 177.584 -0.211 0.000 1.121 195 A CA 0.391 52.441 52.037 0.022 0.000 0.836 195 A CB 1.381 20.388 19.000 0.013 0.000 1.146 195 A HN 1.888 nan 8.150 nan 0.000 0.494 196 V N 1.414 121.192 119.914 -0.227 0.000 2.568 196 V HA 0.060 4.176 4.120 -0.006 0.000 0.253 196 V C 1.556 177.515 176.094 -0.226 0.000 1.072 196 V CA 1.444 63.533 62.300 -0.351 0.000 1.084 196 V CB -2.231 29.490 31.823 -0.169 0.000 0.676 196 V HN 1.950 nan 8.190 nan 0.000 0.469 197 G N 0.653 109.378 108.800 -0.124 0.000 2.880 197 G HA2 -0.306 3.651 3.960 -0.006 0.000 0.686 197 G HA3 -0.306 3.651 3.960 -0.006 0.000 0.686 197 G C 0.087 174.962 174.900 -0.042 0.000 1.505 197 G CA 0.355 45.413 45.100 -0.070 0.000 1.057 197 G HN 1.072 nan 8.290 nan 0.000 0.599 198 N N -1.130 117.569 118.700 -0.002 0.000 3.053 198 N HA 0.017 4.754 4.740 -0.006 0.000 0.252 198 N C 1.282 176.828 175.510 0.060 0.000 1.092 198 N CA 0.937 54.008 53.050 0.035 0.000 0.668 198 N CB -1.244 37.265 38.487 0.035 0.000 1.009 198 N HN 1.990 nan 8.380 nan 0.000 0.572 199 A N 0.566 123.414 122.820 0.048 0.000 2.067 199 A HA -0.099 4.218 4.320 -0.006 0.000 0.219 199 A C 1.522 179.147 177.584 0.069 0.000 1.158 199 A CA 1.865 53.935 52.037 0.055 0.000 0.661 199 A CB -0.134 18.886 19.000 0.033 0.000 0.801 199 A HN 0.675 nan 8.150 nan 0.000 0.452 200 D N -1.430 119.010 120.400 0.066 0.000 2.149 200 D HA -0.178 4.458 4.640 -0.006 0.000 0.198 200 D C 1.655 177.994 176.300 0.065 0.000 0.990 200 D CA 1.481 55.513 54.000 0.052 0.000 0.839 200 D CB -0.269 40.555 40.800 0.040 0.000 0.948 200 D HN 0.712 nan 8.370 nan 0.000 0.460 201 H N 1.689 120.774 119.070 0.026 0.000 2.312 201 H HA -0.244 4.309 4.556 -0.006 0.000 0.285 201 H C 0.760 176.103 175.328 0.025 0.000 1.120 201 H CA 2.214 58.282 56.048 0.033 0.000 1.179 201 H CB -0.104 29.676 29.762 0.031 0.000 1.349 201 H HN 0.155 nan 8.280 nan 0.000 0.473 202 K N -0.493 119.874 120.400 -0.057 0.000 2.968 202 K HA 0.068 4.384 4.320 -0.006 0.000 0.249 202 K C 0.218 176.762 176.600 -0.095 0.000 1.062 202 K CA 0.502 56.723 56.287 -0.110 0.000 1.215 202 K CB 0.240 32.758 32.500 0.029 0.000 1.097 202 K HN 0.335 nan 8.250 nan 0.000 0.462 203 N N 0.882 119.515 118.700 -0.112 0.000 2.166 203 N HA 0.121 4.857 4.740 -0.006 0.000 0.222 203 N C 0.295 175.758 175.510 -0.078 0.000 1.282 203 N CA -0.182 52.826 53.050 -0.070 0.000 0.890 203 N CB 0.525 38.989 38.487 -0.038 0.000 1.114 203 N HN 0.357 nan 8.380 nan 0.000 0.494 204 I N 0.361 120.864 120.570 -0.112 0.000 2.618 204 I HA 0.159 4.325 4.170 -0.006 0.000 0.284 204 I C 0.281 176.349 176.117 -0.081 0.000 1.146 204 I CA -0.389 60.861 61.300 -0.083 0.000 1.425 204 I CB 0.614 38.562 38.000 -0.087 0.000 1.383 204 I HN -0.395 nan 8.210 nan 0.000 0.562 205 V N 7.642 127.522 119.914 -0.056 0.000 2.320 205 V HA 0.115 4.231 4.120 -0.006 0.000 0.265 205 V C 1.143 177.195 176.094 -0.069 0.000 1.048 205 V CA -0.130 62.134 62.300 -0.059 0.000 0.865 205 V CB 0.775 32.579 31.823 -0.032 0.000 1.043 205 V HN 0.822 nan 8.190 nan 0.000 0.474 206 L N 4.210 125.379 121.223 -0.089 0.000 1.976 206 L HA -0.197 4.140 4.340 -0.006 0.000 0.223 206 L C 1.935 178.714 176.870 -0.151 0.000 1.081 206 L CA 2.616 57.383 54.840 -0.122 0.000 0.784 206 L CB -0.345 41.637 42.059 -0.128 0.000 0.896 206 L HN 0.906 nan 8.230 nan 0.000 0.438 207 G N -1.588 107.139 108.800 -0.120 0.000 2.882 207 G HA2 -0.195 3.762 3.960 -0.006 0.000 0.198 207 G HA3 -0.195 3.762 3.960 -0.006 0.000 0.198 207 G C 0.163 175.008 174.900 -0.092 0.000 1.977 207 G CA 0.113 45.157 45.100 -0.095 0.000 1.541 207 G HN 0.410 nan 8.290 nan 0.000 0.567 208 K N 0.174 120.466 120.400 -0.180 0.000 2.401 208 K HA 0.911 5.228 4.320 -0.006 0.000 0.255 208 K C 1.638 178.133 176.600 -0.175 0.000 1.062 208 K CA 0.142 56.335 56.287 -0.156 0.000 0.999 208 K CB 1.140 33.542 32.500 -0.163 0.000 1.415 208 K HN 0.737 nan 8.250 nan 0.000 0.576 209 A N 0.827 123.561 122.820 -0.143 0.000 1.855 209 A HA 0.125 4.441 4.320 -0.006 0.000 0.213 209 A C 1.490 178.967 177.584 -0.177 0.000 1.195 209 A CA 1.363 53.326 52.037 -0.122 0.000 0.610 209 A CB -1.545 17.416 19.000 -0.065 0.000 0.837 209 A HN 0.745 nan 8.150 nan 0.000 0.444 210 G N -2.589 106.082 108.800 -0.214 0.000 2.443 210 G HA2 0.231 4.187 3.960 -0.006 0.000 0.286 210 G HA3 0.231 4.187 3.960 -0.006 0.000 0.286 210 G C 0.698 175.100 174.900 -0.830 0.000 1.393 210 G CA 0.930 45.810 45.100 -0.367 0.000 1.080 210 G HN 0.749 nan 8.290 nan 0.000 0.566 211 R N -2.769 116.612 120.500 -1.865 0.000 1.200 211 R HA -0.265 4.072 4.340 -0.006 0.000 0.019 211 R C 2.336 178.334 176.300 -0.502 0.000 0.961 211 R CA 2.515 57.739 56.100 -1.460 0.000 1.980 211 R CB -1.778 27.938 30.300 -0.972 0.000 0.141 211 R HN 0.428 nan 8.270 nan 0.000 0.730 212 S N -0.049 115.447 115.700 -0.339 0.000 2.469 212 S HA -0.011 4.456 4.470 -0.006 0.000 0.238 212 S C 1.363 175.939 174.600 -0.041 0.000 0.998 212 S CA 1.135 59.258 58.200 -0.128 0.000 0.957 212 S CB -0.130 63.005 63.200 -0.109 0.000 0.764 212 S HN 0.247 nan 8.310 nan 0.000 0.514 213 R N 0.320 120.780 120.500 -0.067 0.000 2.064 213 R HA 0.098 4.434 4.340 -0.006 0.000 0.221 213 R C 1.663 178.110 176.300 0.246 0.000 1.136 213 R CA 0.722 56.876 56.100 0.089 0.000 0.980 213 R CB -1.056 29.316 30.300 0.119 0.000 0.876 213 R HN 0.477 nan 8.270 nan 0.000 0.437 214 W N 1.267 122.608 121.300 0.068 0.000 2.504 214 W HA -0.053 4.604 4.660 -0.005 0.000 0.257 214 W C 1.344 177.926 176.519 0.106 0.000 1.225 214 W CA 0.376 57.776 57.345 0.092 0.000 1.205 214 W CB -0.918 28.588 29.460 0.075 0.000 1.137 214 W HN 0.053 nan 8.180 nan 0.000 0.612 215 L N -0.207 121.182 121.223 0.277 0.000 2.693 215 L HA 0.341 4.677 4.340 -0.006 0.000 0.235 215 L C 1.517 178.483 176.870 0.160 0.000 1.127 215 L CA 0.462 55.422 54.840 0.200 0.000 0.914 215 L CB -0.467 41.679 42.059 0.145 0.000 1.193 215 L HN 0.072 nan 8.230 nan 0.000 0.502 216 G N 1.671 110.566 108.800 0.159 0.000 2.256 216 G HA2 -0.262 3.695 3.960 -0.006 0.000 0.272 216 G HA3 -0.262 3.695 3.960 -0.006 0.000 0.272 216 G C 0.005 174.976 174.900 0.119 0.000 1.076 216 G CA -0.264 44.916 45.100 0.133 0.000 0.882 216 G HN 0.367 nan 8.290 nan 0.000 0.497 217 R N 0.606 121.169 120.500 0.105 0.000 2.272 217 R HA 0.342 4.679 4.340 -0.006 0.000 0.323 217 R C 0.533 176.889 176.300 0.093 0.000 1.002 217 R CA -0.902 55.258 56.100 0.100 0.000 0.900 217 R CB 1.097 31.439 30.300 0.071 0.000 1.151 217 R HN 0.183 nan 8.270 nan 0.000 0.507 218 R N 2.679 123.265 120.500 0.143 0.000 2.679 218 R HA 0.179 4.515 4.340 -0.006 0.000 0.269 218 R C -2.005 174.341 176.300 0.078 0.000 1.076 218 R CA -1.771 54.418 56.100 0.149 0.000 1.160 218 R CB 0.111 30.555 30.300 0.240 0.000 1.054 218 R HN 0.383 nan 8.270 nan 0.000 0.507 219 P HA -0.025 nan 4.420 nan 0.000 0.263 219 P C -0.711 176.395 177.300 -0.325 0.000 1.195 219 P CA 0.444 63.496 63.100 -0.079 0.000 0.762 219 P CB 0.153 31.846 31.700 -0.012 0.000 0.799 220 H N 2.748 121.412 119.070 -0.677 0.000 2.872 220 H HA 0.313 4.865 4.556 -0.005 0.000 0.273 220 H C 0.086 175.060 175.328 -0.590 0.000 1.205 220 H CA -0.890 54.405 56.048 -1.255 0.000 1.342 220 H CB 0.512 29.715 29.762 -0.932 0.000 1.469 220 H HN 0.192 nan 8.280 nan 0.000 0.487 221 V N 5.681 125.516 119.914 -0.131 0.000 2.834 221 V HA 0.298 4.414 4.120 -0.006 0.000 0.301 221 V C 0.029 176.175 176.094 0.088 0.000 1.066 221 V CA -0.467 61.850 62.300 0.027 0.000 1.052 221 V CB 0.939 32.808 31.823 0.077 0.000 1.021 221 V HN 0.817 nan 8.190 nan 0.000 0.480 222 R N 4.041 124.524 120.500 -0.030 0.000 2.500 222 R HA 0.438 4.775 4.340 -0.006 0.000 0.275 222 R C 1.448 177.620 176.300 -0.214 0.000 1.051 222 R CA 0.136 56.177 56.100 -0.098 0.000 1.088 222 R CB 0.835 31.068 30.300 -0.112 0.000 1.063 222 R HN 0.957 nan 8.270 nan 0.000 0.511 223 G N 1.523 110.044 108.800 -0.466 0.000 2.639 223 G HA2 -0.286 3.671 3.960 -0.006 0.000 0.216 223 G HA3 -0.286 3.671 3.960 -0.006 0.000 0.216 223 G C 0.291 174.896 174.900 -0.493 0.000 1.267 223 G CA 0.752 45.147 45.100 -1.174 0.000 0.801 223 G HN 0.704 nan 8.290 nan 0.000 0.592 224 A N -0.225 122.477 122.820 -0.197 0.000 2.500 224 A HA 0.559 4.875 4.320 -0.006 0.000 0.285 224 A C 1.056 178.589 177.584 -0.084 0.000 1.183 224 A CA 1.343 53.339 52.037 -0.069 0.000 0.851 224 A CB -0.485 18.494 19.000 -0.035 0.000 1.091 224 A HN 1.879 nan 8.150 nan 0.000 0.521 225 A N 2.406 125.183 122.820 -0.070 0.000 2.973 225 A HA 0.102 4.419 4.320 -0.006 0.000 0.215 225 A C 0.551 178.112 177.584 -0.039 0.000 2.234 225 A CA 0.466 52.471 52.037 -0.052 0.000 1.408 225 A CB -1.125 17.839 19.000 -0.059 0.000 0.698 225 A HN 0.609 nan 8.150 nan 0.000 0.460 226 M N 1.119 120.687 119.600 -0.053 0.000 2.114 226 M HA 0.405 4.882 4.480 -0.006 0.000 0.280 226 M C 0.056 176.353 176.300 -0.004 0.000 1.209 226 M CA -0.077 55.209 55.300 -0.023 0.000 1.044 226 M CB 0.118 32.705 32.600 -0.022 0.000 1.404 226 M HN 0.502 nan 8.290 nan 0.000 0.499 227 N N -0.600 118.104 118.700 0.007 0.000 2.443 227 N HA 0.341 5.078 4.740 -0.006 0.000 0.293 227 N C -2.327 173.195 175.510 0.020 0.000 1.159 227 N CA -1.369 51.687 53.050 0.011 0.000 0.904 227 N CB 0.443 38.934 38.487 0.005 0.000 1.214 227 N HN 0.218 nan 8.380 nan 0.000 0.513 228 P HA -0.331 nan 4.420 nan 0.000 0.226 228 P C 1.458 178.763 177.300 0.007 0.000 1.154 228 P CA 1.644 64.755 63.100 0.018 0.000 0.918 228 P CB 0.063 31.771 31.700 0.012 0.000 0.790 229 V N -2.928 116.987 119.914 0.003 0.000 2.358 229 V HA -0.196 3.921 4.120 -0.006 0.000 0.246 229 V C 1.711 177.795 176.094 -0.017 0.000 1.047 229 V CA 2.384 64.680 62.300 -0.007 0.000 1.035 229 V CB -1.377 30.444 31.823 -0.004 0.000 0.658 229 V HN 0.028 nan 8.190 nan 0.000 0.452 230 D N -0.924 119.474 120.400 -0.004 0.000 2.289 230 D HA 0.090 4.727 4.640 -0.006 0.000 0.207 230 D C 0.689 176.996 176.300 0.012 0.000 0.966 230 D CA 1.212 55.208 54.000 -0.007 0.000 0.868 230 D CB 0.067 40.871 40.800 0.006 0.000 0.943 230 D HN 0.708 nan 8.370 nan 0.000 0.514 231 H N -1.360 117.638 119.070 -0.120 0.000 3.114 231 H HA 0.057 4.610 4.556 -0.005 0.000 0.325 231 H C -2.223 173.035 175.328 -0.116 0.000 1.206 231 H CA -0.861 55.081 56.048 -0.177 0.000 1.316 231 H CB 2.135 31.781 29.762 -0.193 0.000 1.981 231 H HN -0.308 nan 8.280 nan 0.000 0.527 232 P HA -0.173 nan 4.420 nan 0.000 0.216 232 P C 1.104 178.576 177.300 0.287 0.000 1.153 232 P CA 1.564 64.683 63.100 0.031 0.000 0.858 232 P CB 0.168 31.800 31.700 -0.112 0.000 0.789 233 H N -0.151 119.121 119.070 0.337 0.000 2.460 233 H HA -0.032 4.522 4.556 -0.004 0.000 0.297 233 H C 1.444 176.795 175.328 0.038 0.000 1.103 233 H CA -0.192 55.934 56.048 0.130 0.000 1.292 233 H CB -0.615 29.159 29.762 0.020 0.000 1.376 233 H HN 0.214 nan 8.280 nan 0.000 0.531 234 G N 0.269 109.182 108.800 0.188 0.000 2.707 234 G HA2 0.219 4.175 3.960 -0.006 0.000 0.231 234 G HA3 0.219 4.175 3.960 -0.006 0.000 0.231 234 G C 0.676 175.604 174.900 0.047 0.000 1.246 234 G CA 0.361 45.505 45.100 0.072 0.000 0.852 234 G HN 0.684 nan 8.290 nan 0.000 0.584 235 G N -0.542 108.271 108.800 0.020 0.000 2.482 235 G HA2 0.528 4.485 3.960 -0.006 0.000 0.214 235 G HA3 0.528 4.485 3.960 -0.006 0.000 0.214 235 G C 0.752 175.654 174.900 0.003 0.000 1.271 235 G CA 0.640 45.747 45.100 0.012 0.000 0.944 235 G HN 2.981 nan 8.290 nan 0.000 0.568 236 G N -1.028 107.773 108.800 0.001 0.000 3.000 236 G HA2 0.222 4.178 3.960 -0.006 0.000 0.686 236 G HA3 0.222 4.178 3.960 -0.006 0.000 0.686 236 G C -0.131 174.765 174.900 -0.006 0.000 1.114 236 G CA 0.691 45.788 45.100 -0.004 0.000 0.902 236 G HN 1.177 nan 8.290 nan 0.000 0.564 237 E N 1.475 121.672 120.200 -0.006 0.000 1.842 237 E HA 0.439 4.786 4.350 -0.006 0.000 0.278 237 E C 1.021 177.615 176.600 -0.009 0.000 1.171 237 E CA 1.099 57.496 56.400 -0.006 0.000 1.127 237 E CB -0.051 29.646 29.700 -0.005 0.000 1.100 237 E HN 2.068 nan 8.360 nan 0.000 0.456 238 G N 3.108 111.902 108.800 -0.011 0.000 3.269 238 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.668 238 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.668 238 G C -0.171 174.719 174.900 -0.016 0.000 1.100 238 G CA -0.373 44.720 45.100 -0.013 0.000 0.940 238 G HN 0.556 nan 8.290 nan 0.000 0.438 239 R N -0.659 119.830 120.500 -0.019 0.000 1.807 239 R HA 0.186 4.522 4.340 -0.006 0.000 0.324 239 R C 0.452 176.736 176.300 -0.027 0.000 1.252 239 R CA 2.526 58.612 56.100 -0.025 0.000 1.266 239 R CB -0.885 29.401 30.300 -0.024 0.000 3.480 239 R HN 2.438 nan 8.270 nan 0.000 0.472 240 A N 5.477 128.277 122.820 -0.034 0.000 2.599 240 A HA 0.663 4.980 4.320 -0.006 0.000 0.290 240 A C -2.422 175.130 177.584 -0.054 0.000 1.101 240 A CA -0.716 51.298 52.037 -0.037 0.000 0.674 240 A CB 1.415 20.397 19.000 -0.031 0.000 1.277 240 A HN 0.553 nan 8.150 nan 0.000 0.419 241 P HA 0.235 nan 4.420 nan 0.000 0.237 241 P C 0.445 177.681 177.300 -0.106 0.000 1.723 241 P CA -0.030 63.023 63.100 -0.078 0.000 0.882 241 P CB -0.230 31.435 31.700 -0.059 0.000 1.810 242 R N -0.906 119.522 120.500 -0.120 0.000 1.639 242 R HA -0.199 4.137 4.340 -0.006 0.000 0.043 242 R C 1.246 177.506 176.300 -0.066 0.000 0.951 242 R CA 1.290 57.296 56.100 -0.156 0.000 1.908 242 R CB -2.281 27.816 30.300 -0.339 0.000 0.286 242 R HN 0.423 nan 8.270 nan 0.000 0.722 243 G N 0.525 109.285 108.800 -0.066 0.000 3.655 243 G HA2 0.011 3.968 3.960 -0.006 0.000 0.219 243 G HA3 0.011 3.968 3.960 -0.006 0.000 0.219 243 G C -0.431 174.452 174.900 -0.028 0.000 0.933 243 G CA 0.521 45.605 45.100 -0.028 0.000 0.856 243 G HN 0.566 nan 8.290 nan 0.000 0.523 244 R N 0.314 120.782 120.500 -0.053 0.000 0.959 244 R HA -0.090 4.247 4.340 -0.006 0.000 0.432 244 R C -3.355 172.947 176.300 0.005 0.000 1.366 244 R CA 0.873 56.951 56.100 -0.036 0.000 1.194 244 R CB -1.808 28.479 30.300 -0.022 0.000 3.435 244 R HN 0.411 nan 8.270 nan 0.000 0.516 245 P HA 0.476 nan 4.420 nan 0.000 0.304 245 P C -2.688 174.650 177.300 0.063 0.000 1.381 245 P CA -1.594 61.517 63.100 0.019 0.000 0.995 245 P CB 1.372 33.093 31.700 0.034 0.000 1.194 246 P HA 0.045 nan 4.420 nan 0.000 0.262 246 P C -0.717 176.742 177.300 0.264 0.000 1.118 246 P CA 1.323 64.549 63.100 0.212 0.000 0.754 246 P CB -0.258 31.515 31.700 0.122 0.000 0.706 247 A N 2.306 125.342 122.820 0.361 0.000 2.610 247 A HA 0.658 4.975 4.320 -0.006 0.000 0.291 247 A C -0.196 177.140 177.584 -0.414 0.000 1.086 247 A CA -0.204 51.803 52.037 -0.050 0.000 0.677 247 A CB 1.020 19.996 19.000 -0.039 0.000 1.278 247 A HN 0.469 nan 8.150 nan 0.000 0.414 248 S N 0.796 116.096 115.700 -0.666 0.000 2.652 248 S HA 0.589 5.056 4.470 -0.006 0.000 0.270 248 S C -1.508 172.475 174.600 -1.028 0.000 1.243 248 S CA -0.638 57.040 58.200 -0.870 0.000 0.999 248 S CB 0.924 63.366 63.200 -1.263 0.000 0.973 248 S HN 0.545 nan 8.310 nan 0.000 0.544 249 P HA -0.123 nan 4.420 nan 0.000 0.222 249 P C 0.531 177.173 177.300 -1.097 0.000 1.142 249 P CA 1.343 63.631 63.100 -1.353 0.000 0.788 249 P CB -0.062 30.861 31.700 -1.294 0.000 0.767 250 W N -1.042 120.043 121.300 -0.359 0.000 3.197 250 W HA 0.304 4.962 4.660 -0.004 0.000 0.274 250 W C 1.466 177.940 176.519 -0.075 0.000 1.297 250 W CA 0.836 58.111 57.345 -0.118 0.000 1.662 250 W CB -0.340 29.200 29.460 0.134 0.000 1.106 250 W HN 0.209 nan 8.180 nan 0.000 0.663 251 G N -0.083 108.644 108.800 -0.122 0.000 2.278 251 G HA2 -0.209 3.748 3.960 -0.006 0.000 0.210 251 G HA3 -0.209 3.748 3.960 -0.006 0.000 0.210 251 G C 0.068 175.016 174.900 0.080 0.000 1.000 251 G CA -0.183 44.908 45.100 -0.016 0.000 0.635 251 G HN 0.156 nan 8.290 nan 0.000 0.495 252 W N 2.317 123.666 121.300 0.083 0.000 2.218 252 W HA 0.726 5.384 4.660 -0.004 0.000 0.326 252 W C 0.285 176.849 176.519 0.075 0.000 1.276 252 W CA -0.956 56.437 57.345 0.080 0.000 1.210 252 W CB 0.128 29.645 29.460 0.094 0.000 1.143 252 W HN 0.187 nan 8.180 nan 0.000 0.563 253 Q N 1.267 121.274 119.800 0.344 0.000 2.414 253 Q HA -0.044 4.293 4.340 -0.006 0.000 0.288 253 Q C 0.445 176.632 176.000 0.312 0.000 1.086 253 Q CA 0.904 56.852 55.803 0.242 0.000 0.943 253 Q CB 0.703 29.560 28.738 0.199 0.000 1.282 253 Q HN 0.635 nan 8.270 nan 0.000 0.438 254 T N 0.421 115.090 114.554 0.192 0.000 3.332 254 T HA 0.107 4.453 4.350 -0.006 0.000 0.304 254 T C -0.640 174.151 174.700 0.153 0.000 0.971 254 T CA -0.191 62.027 62.100 0.196 0.000 0.954 254 T CB 0.239 69.152 68.868 0.074 0.000 1.175 254 T HN 0.203 nan 8.240 nan 0.000 0.519 255 K N 1.520 121.999 120.400 0.131 0.000 2.679 255 K HA 0.502 4.818 4.320 -0.006 0.000 0.188 255 K C 0.362 177.014 176.600 0.085 0.000 1.055 255 K CA -0.190 56.154 56.287 0.095 0.000 1.006 255 K CB 0.749 33.292 32.500 0.072 0.000 1.317 255 K HN 0.391 nan 8.250 nan 0.000 0.584 256 G N 1.975 110.829 108.800 0.091 0.000 2.452 256 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.275 256 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.275 256 G C -0.457 174.490 174.900 0.077 0.000 1.131 256 G CA -0.449 44.695 45.100 0.073 0.000 1.031 256 G HN 0.470 nan 8.290 nan 0.000 0.511 257 L N 0.993 122.275 121.223 0.098 0.000 2.337 257 L HA 0.379 4.716 4.340 -0.006 0.000 0.269 257 L C 0.803 177.706 176.870 0.055 0.000 1.018 257 L CA -0.818 54.075 54.840 0.088 0.000 0.876 257 L CB 0.491 42.633 42.059 0.138 0.000 1.236 257 L HN 0.249 nan 8.230 nan 0.000 0.436 258 K N 1.990 122.408 120.400 0.031 0.000 2.485 258 K HA 0.078 4.395 4.320 -0.006 0.000 0.277 258 K C 0.460 177.050 176.600 -0.016 0.000 0.990 258 K CA 0.134 56.427 56.287 0.010 0.000 0.994 258 K CB 1.183 33.687 32.500 0.006 0.000 0.906 258 K HN 0.520 nan 8.250 nan 0.000 0.488 259 T N 1.303 115.835 114.554 -0.036 0.000 3.182 259 T HA -0.014 4.333 4.350 -0.006 0.000 0.244 259 T C -0.177 174.480 174.700 -0.071 0.000 0.981 259 T CA -0.221 61.831 62.100 -0.080 0.000 1.182 259 T CB 0.030 68.829 68.868 -0.114 0.000 1.043 259 T HN 0.701 nan 8.240 nan 0.000 0.424 260 R N 3.114 123.583 120.500 -0.051 0.000 2.474 260 R HA -0.053 4.283 4.340 -0.006 0.000 0.275 260 R C -0.312 175.962 176.300 -0.042 0.000 0.945 260 R CA 0.426 56.501 56.100 -0.043 0.000 1.115 260 R CB -0.210 30.075 30.300 -0.025 0.000 0.874 260 R HN 0.121 nan 8.270 nan 0.000 0.421 261 K N 2.844 123.219 120.400 -0.043 0.000 2.472 261 K HA -0.095 4.222 4.320 -0.006 0.000 0.280 261 K C 0.981 177.562 176.600 -0.032 0.000 1.028 261 K CA 0.284 56.548 56.287 -0.039 0.000 1.045 261 K CB 0.435 32.912 32.500 -0.038 0.000 0.902 261 K HN 0.656 nan 8.250 nan 0.000 0.478 262 R N 2.719 123.200 120.500 -0.031 0.000 2.113 262 R HA -0.194 4.142 4.340 -0.006 0.000 0.244 262 R C 0.877 177.160 176.300 -0.028 0.000 1.142 262 R CA 1.912 57.995 56.100 -0.028 0.000 0.953 262 R CB 0.099 30.383 30.300 -0.025 0.000 0.860 262 R HN 0.528 nan 8.270 nan 0.000 0.438 263 R N 0.099 120.582 120.500 -0.028 0.000 2.507 263 R HA 0.120 4.456 4.340 -0.006 0.000 0.298 263 R C -0.267 176.017 176.300 -0.027 0.000 0.999 263 R CA -0.244 55.839 56.100 -0.029 0.000 1.082 263 R CB 0.525 30.810 30.300 -0.025 0.000 1.246 263 R HN -0.008 nan 8.270 nan 0.000 0.553 264 K N 2.970 123.356 120.400 -0.025 0.000 2.466 264 K HA -0.011 4.305 4.320 -0.006 0.000 0.278 264 K C -1.303 175.285 176.600 -0.020 0.000 1.048 264 K CA -0.909 55.367 56.287 -0.017 0.000 1.088 264 K CB 0.734 33.227 32.500 -0.012 0.000 0.884 264 K HN -0.064 nan 8.250 nan 0.000 0.478 265 P HA -0.180 nan 4.420 nan 0.000 0.219 265 P C 1.064 178.345 177.300 -0.033 0.000 1.146 265 P CA 1.061 64.145 63.100 -0.026 0.000 0.808 265 P CB 0.172 31.881 31.700 0.014 0.000 0.779 266 S N -0.742 114.982 115.700 0.040 0.000 2.520 266 S HA -0.074 4.393 4.470 -0.006 0.000 0.249 266 S C 1.178 175.801 174.600 0.038 0.000 0.983 266 S CA 0.588 58.857 58.200 0.115 0.000 0.958 266 S CB -0.832 62.428 63.200 0.099 0.000 0.750 266 S HN 0.201 nan 8.310 nan 0.000 0.527 267 S N 0.683 116.342 115.700 -0.068 0.000 2.463 267 S HA 0.315 4.782 4.470 -0.006 0.000 0.241 267 S C 1.074 175.517 174.600 -0.262 0.000 1.299 267 S CA -0.084 58.053 58.200 -0.104 0.000 0.979 267 S CB -0.187 62.957 63.200 -0.094 0.000 0.950 267 S HN 0.618 nan 8.310 nan 0.000 0.516 268 R N -1.306 119.048 120.500 -0.243 0.000 4.108 268 R HA -0.233 4.103 4.340 -0.006 0.000 0.432 268 R C 1.024 177.123 176.300 -0.335 0.000 0.892 268 R CA 2.048 57.938 56.100 -0.349 0.000 1.711 268 R CB -1.575 28.403 30.300 -0.538 0.000 2.361 268 R HN 0.503 nan 8.270 nan 0.000 0.497 269 F N 0.316 120.227 119.950 -0.065 0.000 2.678 269 F HA 0.245 4.768 4.527 -0.006 0.000 0.291 269 F C 0.954 176.697 175.800 -0.096 0.000 1.123 269 F CA -0.438 57.491 58.000 -0.118 0.000 1.395 269 F CB 0.153 39.037 39.000 -0.192 0.000 1.121 269 F HN -0.111 nan 8.300 nan 0.000 0.592 270 I N 0.330 120.952 120.570 0.087 0.000 2.529 270 I HA 0.159 4.325 4.170 -0.006 0.000 0.284 270 I C 0.548 176.675 176.117 0.016 0.000 1.082 270 I CA -0.381 60.943 61.300 0.040 0.000 1.406 270 I CB -0.049 37.967 38.000 0.026 0.000 1.405 270 I HN 0.122 nan 8.210 nan 0.000 0.548 271 I N 2.869 123.448 120.570 0.014 0.000 4.403 271 I HA 0.616 4.782 4.170 -0.006 0.000 0.331 271 I C 0.655 176.775 176.117 0.005 0.000 1.327 271 I CA 0.083 61.388 61.300 0.008 0.000 1.175 271 I CB 0.197 38.204 38.000 0.012 0.000 1.165 271 I HN 0.709 nan 8.210 nan 0.000 0.413 272 A N 0.988 123.811 122.820 0.006 0.000 2.488 272 A HA 0.542 4.858 4.320 -0.006 0.000 0.295 272 A C 0.414 178.002 177.584 0.007 0.000 1.045 272 A CA -0.579 51.462 52.037 0.006 0.000 0.703 272 A CB 1.726 20.730 19.000 0.007 0.000 1.271 272 A HN 0.082 nan 8.150 nan 0.000 0.400 273 R N 0.690 121.194 120.500 0.006 0.000 2.107 273 R HA 0.049 4.386 4.340 -0.006 0.000 0.223 273 R C 0.859 177.165 176.300 0.010 0.000 1.138 273 R CA 2.335 58.439 56.100 0.007 0.000 0.900 273 R CB 0.005 30.309 30.300 0.007 0.000 0.814 273 R HN 0.869 nan 8.270 nan 0.000 0.437 274 R N -2.118 118.389 120.500 0.011 0.000 4.160 274 R HA 0.240 4.577 4.340 -0.006 0.000 0.235 274 R C -1.481 174.827 176.300 0.012 0.000 0.948 274 R CA -0.805 55.303 56.100 0.013 0.000 0.737 274 R CB 0.329 30.639 30.300 0.015 0.000 1.765 274 R HN 0.075 nan 8.270 nan 0.000 0.375 275 K N 0.558 120.966 120.400 0.013 0.000 2.551 275 K HA 0.623 4.940 4.320 -0.006 0.000 0.269 275 K C -1.323 175.285 176.600 0.014 0.000 0.949 275 K CA -0.981 55.313 56.287 0.012 0.000 0.849 275 K CB 2.451 34.958 32.500 0.011 0.000 1.411 275 K HN 0.353 nan 8.250 nan 0.000 0.432 276 K N 0.000 120.407 120.400 0.012 0.000 2.780 276 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 276 K CA 0.000 56.295 56.287 0.013 0.000 0.838 276 K CB 0.000 32.509 32.500 0.015 0.000 1.064 276 K HN 0.000 nan 8.250 nan 0.000 0.543