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 2rem_1_B DATA FIRST_RESID 4 DATA SEQUENCE HLPVVGEDYV EIPDGRPFAP LAGKIEVVEI FGYTCPHCAH FDSKLQAWGA DATA SEQUENCE RQAKDVRFTL VPAVFGGVWD PFARAYLAAD VLGVAKRSHT AMFEAIHEKG DATA SEQUENCE SVPIQNVGPD ELAVFYAGYG VQPDRFVATF NGPEVEKRFQ AARAYALKVR DATA SEQUENCE PVGTPTIVVN GRYMVTGHDF EDTLRITDYL VSRERAA 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.222 175.328 -0.177 0.000 0.993 4 H CA 0.000 56.009 56.048 -0.064 0.000 1.023 4 H CB 0.000 29.744 29.762 -0.031 0.000 1.292 5 L N 2.309 123.455 121.223 -0.128 0.000 2.456 5 L HA 0.205 4.545 4.340 0.000 0.000 0.272 5 L C -1.972 174.928 176.870 0.049 0.000 1.189 5 L CA -1.532 53.157 54.840 -0.252 0.000 0.846 5 L CB 0.286 42.256 42.059 -0.148 0.000 1.111 5 L HN 0.409 nan 8.230 nan 0.000 0.475 6 P HA 0.059 nan 4.420 nan 0.000 0.268 6 P C -0.984 176.494 177.300 0.297 0.000 1.205 6 P CA -0.114 63.146 63.100 0.266 0.000 0.771 6 P CB 0.747 32.620 31.700 0.290 0.000 0.858 7 V N 4.225 124.265 119.914 0.210 0.000 2.448 7 V HA 0.167 4.287 4.120 0.000 0.000 0.295 7 V C 0.338 176.254 176.094 -0.298 0.000 1.025 7 V CA -0.930 61.381 62.300 0.018 0.000 0.859 7 V CB 2.033 33.842 31.823 -0.024 0.000 0.988 7 V HN 0.340 nan 8.190 nan 0.000 0.431 8 V N 6.034 125.641 119.914 -0.512 0.000 2.599 8 V HA 0.433 4.553 4.120 0.000 0.000 0.300 8 V C 1.407 177.250 176.094 -0.418 0.000 1.034 8 V CA 1.927 63.700 62.300 -0.878 0.000 1.115 8 V CB 0.507 32.046 31.823 -0.473 0.000 0.934 8 V HN 1.434 nan 8.190 nan 0.000 0.485 9 G N 4.287 112.861 108.800 -0.376 0.000 2.225 9 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 9 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 9 G C 0.484 175.300 174.900 -0.139 0.000 0.988 9 G CA 0.690 45.678 45.100 -0.187 0.000 0.625 9 G HN 0.758 nan 8.290 nan 0.000 0.527 10 E N -0.847 119.260 120.200 -0.156 0.000 2.629 10 E HA 0.111 4.461 4.350 0.000 0.000 0.197 10 E C 1.110 177.706 176.600 -0.006 0.000 0.955 10 E CA 0.187 56.546 56.400 -0.068 0.000 1.191 10 E CB 0.227 29.889 29.700 -0.064 0.000 1.175 10 E HN 0.287 nan 8.360 nan 0.000 0.501 11 D N -0.264 120.151 120.400 0.026 0.000 2.366 11 D HA 0.071 4.711 4.640 0.000 0.000 0.205 11 D C -0.033 176.410 176.300 0.239 0.000 1.022 11 D CA 0.588 54.691 54.000 0.171 0.000 0.868 11 D CB 0.787 41.766 40.800 0.298 0.000 0.953 11 D HN 0.178 nan 8.370 nan 0.000 0.514 12 Y N -1.125 119.208 120.300 0.055 0.000 2.677 12 Y HA 0.472 5.021 4.550 -0.002 0.000 0.334 12 Y C -1.274 174.671 175.900 0.076 0.000 1.196 12 Y CA -1.583 56.557 58.100 0.067 0.000 1.059 12 Y CB 0.914 39.417 38.460 0.072 0.000 1.315 12 Y HN -0.241 nan 8.280 nan 0.000 0.455 13 V N -1.257 118.766 119.914 0.183 0.000 2.914 13 V HA 0.637 4.758 4.120 0.000 0.000 0.314 13 V C -0.673 175.605 176.094 0.306 0.000 1.084 13 V CA -1.007 61.351 62.300 0.095 0.000 0.963 13 V CB 1.827 33.673 31.823 0.039 0.000 1.025 13 V HN 0.990 nan 8.190 nan 0.000 0.432 14 E N 2.001 122.347 120.200 0.244 0.000 2.289 14 E HA 0.489 4.839 4.350 0.000 0.000 0.278 14 E C -0.850 175.797 176.600 0.079 0.000 1.032 14 E CA -0.638 55.903 56.400 0.236 0.000 0.854 14 E CB 1.199 31.033 29.700 0.223 0.000 1.046 14 E HN 0.714 nan 8.360 nan 0.000 0.409 15 I N 7.514 128.091 120.570 0.011 0.000 2.337 15 I HA 0.172 4.342 4.170 0.000 0.000 0.291 15 I C -1.862 174.230 176.117 -0.041 0.000 1.046 15 I CA -2.052 59.230 61.300 -0.030 0.000 1.324 15 I CB 0.778 38.740 38.000 -0.064 0.000 1.409 15 I HN 0.385 nan 8.210 nan 0.000 0.494 16 P HA -0.040 nan 4.420 nan 0.000 0.264 16 P C -0.059 177.221 177.300 -0.033 0.000 1.193 16 P CA 0.244 63.328 63.100 -0.025 0.000 0.763 16 P CB 0.505 32.192 31.700 -0.021 0.000 0.810 17 D N 1.520 121.903 120.400 -0.028 0.000 2.708 17 D HA -0.148 4.492 4.640 0.000 0.000 0.236 17 D C 0.421 176.703 176.300 -0.030 0.000 1.146 17 D CA 1.243 55.229 54.000 -0.024 0.000 0.662 17 D CB -1.251 39.538 40.800 -0.018 0.000 1.059 17 D HN 0.592 nan 8.370 nan 0.000 0.428 18 G N 0.947 109.718 108.800 -0.047 0.000 2.365 18 G HA2 0.445 4.405 3.960 0.000 0.000 0.249 18 G HA3 0.445 4.405 3.960 0.000 0.000 0.249 18 G C 0.009 174.904 174.900 -0.008 0.000 1.288 18 G CA -0.421 44.650 45.100 -0.049 0.000 0.887 18 G HN 0.228 nan 8.290 nan 0.000 0.524 19 R N 2.641 123.172 120.500 0.051 0.000 2.670 19 R HA 0.489 4.830 4.340 0.000 0.000 0.289 19 R C -2.247 174.184 176.300 0.219 0.000 0.965 19 R CA -1.611 54.548 56.100 0.098 0.000 0.899 19 R CB 2.297 32.651 30.300 0.091 0.000 1.173 19 R HN 0.360 nan 8.270 nan 0.000 0.456 20 P HA -0.016 nan 4.420 nan 0.000 0.272 20 P C 0.255 177.650 177.300 0.158 0.000 1.240 20 P CA -0.215 63.008 63.100 0.204 0.000 0.791 20 P CB 0.548 32.314 31.700 0.110 0.000 0.978 21 F N 1.313 121.129 119.950 -0.224 0.000 2.161 21 F HA 0.006 4.533 4.527 -0.000 0.000 0.300 21 F C 0.859 176.512 175.800 -0.245 0.000 1.089 21 F CA 1.508 59.153 58.000 -0.592 0.000 1.282 21 F CB -0.262 38.232 39.000 -0.844 0.000 1.010 21 F HN 0.424 nan 8.300 nan 0.000 0.485 22 A N -0.840 121.891 122.820 -0.147 0.000 2.469 22 A HA 0.637 4.957 4.320 0.000 0.000 0.299 22 A C -2.592 174.958 177.584 -0.056 0.000 1.098 22 A CA -1.763 50.176 52.037 -0.164 0.000 0.737 22 A CB 0.418 19.360 19.000 -0.097 0.000 1.312 22 A HN -0.069 nan 8.150 nan 0.000 0.414 23 P HA 0.085 nan 4.420 nan 0.000 0.265 23 P C 0.800 178.103 177.300 0.004 0.000 1.187 23 P CA 0.079 63.167 63.100 -0.020 0.000 0.766 23 P CB 0.376 32.061 31.700 -0.025 0.000 0.820 24 L N 2.982 124.216 121.223 0.020 0.000 2.083 24 L HA -0.168 4.172 4.340 0.000 0.000 0.209 24 L C 1.397 178.284 176.870 0.029 0.000 1.083 24 L CA 1.296 56.157 54.840 0.035 0.000 0.752 24 L CB -0.878 41.206 42.059 0.042 0.000 0.899 24 L HN 0.530 nan 8.230 nan 0.000 0.433 25 A N 0.347 123.178 122.820 0.018 0.000 2.640 25 A HA -0.139 4.182 4.320 0.000 0.000 0.300 25 A C 1.381 178.977 177.584 0.019 0.000 1.499 25 A CA 0.828 52.873 52.037 0.014 0.000 0.759 25 A CB -1.929 17.077 19.000 0.010 0.000 1.048 25 A HN 1.008 nan 8.150 nan 0.000 0.450 26 G N -2.010 106.804 108.800 0.023 0.000 2.184 26 G HA2 -0.283 3.678 3.960 0.000 0.000 0.264 26 G HA3 -0.283 3.678 3.960 0.000 0.000 0.264 26 G C 0.195 175.114 174.900 0.031 0.000 0.975 26 G CA 1.124 46.239 45.100 0.025 0.000 0.642 26 G HN 1.069 nan 8.290 nan 0.000 0.536 27 K N -0.124 120.300 120.400 0.039 0.000 2.139 27 K HA 0.699 5.019 4.320 0.000 0.000 0.243 27 K C 0.346 176.986 176.600 0.066 0.000 0.983 27 K CA -0.957 55.360 56.287 0.050 0.000 0.890 27 K CB 1.484 34.017 32.500 0.055 0.000 1.090 27 K HN 0.213 nan 8.250 nan 0.000 0.445 28 I N 1.351 121.968 120.570 0.079 0.000 2.315 28 I HA 0.113 4.284 4.170 0.000 0.000 0.291 28 I C 0.663 176.862 176.117 0.136 0.000 1.006 28 I CA -0.334 61.029 61.300 0.106 0.000 1.265 28 I CB 0.967 39.033 38.000 0.110 0.000 1.387 28 I HN 0.430 nan 8.210 nan 0.000 0.475 29 E N 6.332 126.618 120.200 0.144 0.000 2.227 29 E HA 0.411 4.762 4.350 0.000 0.000 0.282 29 E C -1.435 175.297 176.600 0.221 0.000 1.015 29 E CA -0.548 55.953 56.400 0.168 0.000 0.823 29 E CB 1.456 31.240 29.700 0.140 0.000 1.081 29 E HN 0.353 nan 8.360 nan 0.000 0.396 30 V N 5.571 125.663 119.914 0.296 0.000 2.407 30 V HA 0.238 4.358 4.120 0.000 0.000 0.291 30 V C -0.274 176.035 176.094 0.360 0.000 1.018 30 V CA -0.784 61.734 62.300 0.364 0.000 0.842 30 V CB 1.573 33.718 31.823 0.536 0.000 0.996 30 V HN 0.497 nan 8.190 nan 0.000 0.426 31 V N 4.366 124.421 119.914 0.236 0.000 2.472 31 V HA 0.412 4.532 4.120 0.000 0.000 0.290 31 V C 0.162 176.370 176.094 0.189 0.000 1.037 31 V CA -0.480 61.894 62.300 0.124 0.000 0.908 31 V CB 1.827 33.697 31.823 0.078 0.000 0.985 31 V HN 0.914 nan 8.190 nan 0.000 0.454 32 E N 4.764 125.059 120.200 0.159 0.000 2.133 32 E HA 0.430 4.780 4.350 0.000 0.000 0.274 32 E C -1.035 175.656 176.600 0.151 0.000 0.930 32 E CA -0.608 55.923 56.400 0.219 0.000 0.770 32 E CB 1.199 31.106 29.700 0.345 0.000 1.104 32 E HN 0.611 nan 8.360 nan 0.000 0.403 33 I N 6.395 127.051 120.570 0.144 0.000 2.352 33 I HA 0.224 4.394 4.170 0.000 0.000 0.290 33 I C -0.152 176.054 176.117 0.149 0.000 1.036 33 I CA -0.383 60.960 61.300 0.072 0.000 1.336 33 I CB 0.003 38.017 38.000 0.023 0.000 1.407 33 I HN 0.388 nan 8.210 nan 0.000 0.497 34 F N 4.246 124.150 119.950 -0.078 0.000 2.643 34 F HA 0.947 5.474 4.527 -0.000 0.000 0.314 34 F C -0.405 175.404 175.800 0.016 0.000 1.096 34 F CA -1.022 57.001 58.000 0.037 0.000 0.953 34 F CB 1.519 40.565 39.000 0.077 0.000 1.345 34 F HN 0.367 nan 8.300 nan 0.000 0.468 35 G N 0.534 109.318 108.800 -0.026 0.000 2.638 35 G HA2 0.369 4.329 3.960 0.000 0.000 0.302 35 G HA3 0.369 4.329 3.960 0.000 0.000 0.302 35 G C -0.944 174.042 174.900 0.143 0.000 1.365 35 G CA -0.717 44.302 45.100 -0.135 0.000 0.987 35 G HN 0.885 nan 8.290 nan 0.000 0.495 36 Y N 0.724 121.052 120.300 0.047 0.000 2.256 36 Y HA -0.215 4.335 4.550 0.001 0.000 0.288 36 Y C 3.200 179.035 175.900 -0.108 0.000 1.155 36 Y CA 1.782 59.822 58.100 -0.101 0.000 1.203 36 Y CB 0.255 38.552 38.460 -0.273 0.000 0.980 36 Y HN 0.612 nan 8.280 nan 0.000 0.530 37 T N -3.316 111.072 114.554 -0.277 0.000 3.072 37 T HA -0.110 4.240 4.350 0.000 0.000 0.266 37 T C 0.720 175.328 174.700 -0.154 0.000 1.127 37 T CA 0.140 61.976 62.100 -0.440 0.000 1.107 37 T CB -0.973 67.459 68.868 -0.727 0.000 0.910 37 T HN 0.284 nan 8.240 nan 0.000 0.513 38 C N 4.580 123.827 119.300 -0.088 0.000 2.373 38 C HA 0.467 4.928 4.460 0.000 0.000 0.354 38 C C -0.716 174.080 174.990 -0.323 0.000 1.249 38 C CA -2.282 56.669 59.018 -0.112 0.000 1.784 38 C CB 0.997 28.825 27.740 0.147 0.000 2.408 38 C HN 0.290 nan 8.230 nan 0.000 0.542 39 P HA -0.124 nan 4.420 nan 0.000 0.218 39 P C 0.816 177.525 177.300 -0.986 0.000 1.149 39 P CA 1.735 64.214 63.100 -1.034 0.000 0.817 39 P CB -0.020 31.236 31.700 -0.741 0.000 0.785 40 H N -0.959 117.921 119.070 -0.318 0.000 2.357 40 H HA -0.063 4.493 4.556 0.001 0.000 0.301 40 H C 2.337 177.634 175.328 -0.051 0.000 1.082 40 H CA 1.371 57.401 56.048 -0.030 0.000 1.342 40 H CB -0.968 28.865 29.762 0.119 0.000 1.389 40 H HN 0.136 nan 8.280 nan 0.000 0.511 41 C N 0.762 120.054 119.300 -0.015 0.000 2.432 41 C HA -0.123 4.337 4.460 0.000 0.000 0.277 41 C C 3.130 177.656 174.990 -0.773 0.000 1.249 41 C CA 0.890 59.846 59.018 -0.103 0.000 1.725 41 C CB -1.075 26.817 27.740 0.253 0.000 2.028 41 C HN 0.709 nan 8.230 nan 0.000 0.477 42 A N 0.069 122.285 122.820 -1.007 0.000 1.892 42 A HA -0.258 4.062 4.320 0.000 0.000 0.218 42 A C 1.756 179.033 177.584 -0.511 0.000 1.188 42 A CA 1.977 53.322 52.037 -1.153 0.000 0.631 42 A CB -1.134 17.453 19.000 -0.688 0.000 0.822 42 A HN 0.838 nan 8.150 nan 0.000 0.447 43 H N -3.416 115.486 119.070 -0.280 0.000 2.428 43 H HA -0.029 4.527 4.556 0.000 0.000 0.296 43 H C 1.795 177.043 175.328 -0.133 0.000 1.062 43 H CA 0.990 57.013 56.048 -0.043 0.000 1.350 43 H CB -0.051 29.856 29.762 0.241 0.000 1.403 43 H HN 0.547 nan 8.280 nan 0.000 0.533 44 F N 2.008 121.602 119.950 -0.593 0.000 2.367 44 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 44 F C 1.887 177.367 175.800 -0.532 0.000 1.094 44 F CA 1.003 58.339 58.000 -1.107 0.000 1.409 44 F CB -0.309 37.956 39.000 -1.224 0.000 1.064 44 F HN 0.064 nan 8.300 nan 0.000 0.528 45 D N -0.693 119.444 120.400 -0.439 0.000 2.116 45 D HA -0.256 4.384 4.640 0.000 0.000 0.193 45 D C 2.413 178.572 176.300 -0.234 0.000 0.998 45 D CA 1.945 55.743 54.000 -0.337 0.000 0.836 45 D CB -0.362 40.258 40.800 -0.300 0.000 0.951 45 D HN 0.224 nan 8.370 nan 0.000 0.449 46 S N -0.954 114.648 115.700 -0.163 0.000 2.356 46 S HA -0.171 4.299 4.470 0.000 0.000 0.223 46 S C 1.889 176.417 174.600 -0.120 0.000 1.032 46 S CA 1.296 59.446 58.200 -0.084 0.000 1.005 46 S CB -0.265 62.920 63.200 -0.025 0.000 0.867 46 S HN 0.232 nan 8.310 nan 0.000 0.449 47 K N 0.143 120.438 120.400 -0.175 0.000 2.026 47 K HA -0.087 4.233 4.320 0.000 0.000 0.208 47 K C 2.105 178.532 176.600 -0.288 0.000 1.048 47 K CA 1.450 57.641 56.287 -0.160 0.000 0.929 47 K CB -0.417 32.040 32.500 -0.072 0.000 0.713 47 K HN 0.313 nan 8.250 nan 0.000 0.439 48 L N 1.447 122.276 121.223 -0.657 0.000 2.056 48 L HA -0.174 4.166 4.340 0.000 0.000 0.207 48 L C 2.131 178.850 176.870 -0.251 0.000 1.078 48 L CA 1.734 56.155 54.840 -0.698 0.000 0.749 48 L CB -0.371 41.000 42.059 -1.147 0.000 0.901 48 L HN 0.120 nan 8.230 nan 0.000 0.433 49 Q N -0.287 119.421 119.800 -0.152 0.000 2.119 49 Q HA -0.051 4.289 4.340 0.000 0.000 0.201 49 Q C 2.330 178.318 176.000 -0.020 0.000 0.972 49 Q CA 1.575 57.367 55.803 -0.018 0.000 0.847 49 Q CB -0.717 28.047 28.738 0.043 0.000 0.903 49 Q HN 0.641 nan 8.270 nan 0.000 0.433 50 A N -0.283 122.519 122.820 -0.030 0.000 1.902 50 A HA -0.180 4.140 4.320 0.000 0.000 0.217 50 A C 1.935 179.505 177.584 -0.022 0.000 1.181 50 A CA 1.302 53.327 52.037 -0.020 0.000 0.623 50 A CB -1.065 17.930 19.000 -0.008 0.000 0.818 50 A HN 0.552 nan 8.150 nan 0.000 0.443 51 W N 0.725 121.902 121.300 -0.205 0.000 2.355 51 W HA -0.068 4.591 4.660 -0.001 0.000 0.309 51 W C 2.173 178.536 176.519 -0.260 0.000 1.206 51 W CA 2.105 59.314 57.345 -0.226 0.000 1.284 51 W CB -0.551 28.741 29.460 -0.281 0.000 1.145 51 W HN 0.251 nan 8.180 nan 0.000 0.502 52 G N 0.340 109.071 108.800 -0.115 0.000 2.442 52 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 52 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 52 G C 1.572 176.302 174.900 -0.285 0.000 1.141 52 G CA 1.509 46.418 45.100 -0.319 0.000 0.763 52 G HN 0.512 nan 8.290 nan 0.000 0.554 53 A N 1.181 123.895 122.820 -0.175 0.000 2.015 53 A HA 0.024 4.344 4.320 0.000 0.000 0.219 53 A C 2.294 179.770 177.584 -0.180 0.000 1.163 53 A CA 1.568 53.529 52.037 -0.127 0.000 0.646 53 A CB -0.261 18.698 19.000 -0.068 0.000 0.806 53 A HN 0.538 nan 8.150 nan 0.000 0.448 54 R N -1.016 119.323 120.500 -0.268 0.000 2.317 54 R HA 0.152 4.492 4.340 0.000 0.000 0.208 54 R C -0.334 175.753 176.300 -0.356 0.000 0.914 54 R CA -0.274 55.667 56.100 -0.265 0.000 1.060 54 R CB 0.007 30.173 30.300 -0.223 0.000 1.015 54 R HN 0.235 nan 8.270 nan 0.000 0.498 55 Q N 1.540 121.052 119.800 -0.479 0.000 2.373 55 Q HA 0.308 4.648 4.340 0.000 0.000 0.255 55 Q C 0.085 175.934 176.000 -0.252 0.000 0.980 55 Q CA 0.147 55.660 55.803 -0.483 0.000 0.882 55 Q CB 1.256 29.607 28.738 -0.646 0.000 1.249 55 Q HN 0.356 nan 8.270 nan 0.000 0.438 56 A N 2.330 125.035 122.820 -0.193 0.000 2.310 56 A HA 0.070 4.391 4.320 0.000 0.000 0.260 56 A C 0.874 178.413 177.584 -0.075 0.000 1.112 56 A CA -0.067 51.904 52.037 -0.109 0.000 0.804 56 A CB 0.294 19.247 19.000 -0.079 0.000 1.081 56 A HN 0.740 nan 8.150 nan 0.000 0.499 57 K N -0.081 120.292 120.400 -0.046 0.000 2.283 57 K HA -0.109 4.211 4.320 0.000 0.000 0.202 57 K C 0.543 177.138 176.600 -0.009 0.000 1.048 57 K CA 1.399 57.671 56.287 -0.025 0.000 0.948 57 K CB -0.027 32.462 32.500 -0.018 0.000 0.742 57 K HN 0.825 nan 8.250 nan 0.000 0.458 58 D N 0.147 120.542 120.400 -0.007 0.000 2.340 58 D HA -0.034 4.606 4.640 0.000 0.000 0.220 58 D C 0.171 176.488 176.300 0.028 0.000 1.039 58 D CA 0.055 54.062 54.000 0.012 0.000 0.866 58 D CB 0.064 40.872 40.800 0.014 0.000 0.913 58 D HN -0.190 nan 8.370 nan 0.000 0.523 59 V N 1.155 121.080 119.914 0.019 0.000 2.407 59 V HA 0.259 4.379 4.120 0.000 0.000 0.278 59 V C 0.325 176.471 176.094 0.087 0.000 1.037 59 V CA -0.887 61.446 62.300 0.055 0.000 0.900 59 V CB 1.365 33.191 31.823 0.005 0.000 0.983 59 V HN 0.048 nan 8.190 nan 0.000 0.459 60 R N 4.629 125.206 120.500 0.128 0.000 2.215 60 R HA 0.369 4.709 4.340 0.000 0.000 0.336 60 R C -1.256 175.183 176.300 0.232 0.000 0.996 60 R CA -0.538 55.645 56.100 0.137 0.000 0.847 60 R CB 0.562 30.920 30.300 0.095 0.000 1.127 60 R HN 0.569 nan 8.270 nan 0.000 0.465 61 F N 3.866 123.870 119.950 0.090 0.000 2.405 61 F HA 0.390 4.917 4.527 0.000 0.000 0.355 61 F C -1.002 174.845 175.800 0.079 0.000 1.121 61 F CA -0.191 57.894 58.000 0.141 0.000 1.112 61 F CB 1.596 40.725 39.000 0.214 0.000 1.126 61 F HN 0.341 nan 8.300 nan 0.000 0.481 62 T N 7.641 121.882 114.554 -0.521 0.000 2.841 62 T HA 0.474 4.825 4.350 0.000 0.000 0.285 62 T C -0.403 173.896 174.700 -0.667 0.000 0.991 62 T CA -0.592 61.207 62.100 -0.502 0.000 0.966 62 T CB 1.197 69.943 68.868 -0.203 0.000 0.962 62 T HN 0.450 nan 8.240 nan 0.000 0.438 63 L N 3.030 123.884 121.223 -0.615 0.000 2.331 63 L HA 0.594 4.934 4.340 0.000 0.000 0.278 63 L C -0.394 176.295 176.870 -0.302 0.000 1.106 63 L CA -0.801 53.761 54.840 -0.463 0.000 0.824 63 L CB 0.838 42.481 42.059 -0.694 0.000 1.142 63 L HN 0.317 nan 8.230 nan 0.000 0.443 64 V N 4.703 124.484 119.914 -0.221 0.000 2.407 64 V HA 0.341 4.461 4.120 0.000 0.000 0.291 64 V C -2.104 173.825 176.094 -0.275 0.000 1.018 64 V CA -1.680 60.419 62.300 -0.335 0.000 0.842 64 V CB 1.799 33.287 31.823 -0.558 0.000 0.996 64 V HN 0.599 nan 8.190 nan 0.000 0.426 65 P HA 0.243 nan 4.420 nan 0.000 0.275 65 P C -0.462 176.471 177.300 -0.613 0.000 1.227 65 P CA -0.123 62.477 63.100 -0.835 0.000 0.781 65 P CB 1.051 32.464 31.700 -0.479 0.000 0.906 66 A N 3.337 125.692 122.820 -0.776 0.000 2.404 66 A HA 0.295 4.615 4.320 0.000 0.000 0.273 66 A C 0.161 177.244 177.584 -0.834 0.000 1.144 66 A CA -0.267 51.132 52.037 -1.062 0.000 0.806 66 A CB -0.330 17.560 19.000 -1.851 0.000 1.080 66 A HN 0.377 nan 8.150 nan 0.000 0.509 67 V N 4.940 124.471 119.914 -0.639 0.000 2.217 67 V HA 0.199 4.319 4.120 0.000 0.000 0.264 67 V C 0.007 176.040 176.094 -0.101 0.000 1.107 67 V CA 0.282 62.364 62.300 -0.364 0.000 0.913 67 V CB -0.913 30.546 31.823 -0.607 0.000 1.153 67 V HN 0.969 nan 8.190 nan 0.000 0.469 68 F N 1.918 121.719 119.950 -0.249 0.000 2.682 68 F HA 0.491 5.018 4.527 -0.000 0.000 0.308 68 F C 1.513 177.263 175.800 -0.084 0.000 1.093 68 F CA 0.108 57.898 58.000 -0.350 0.000 1.244 68 F CB 1.000 39.431 39.000 -0.949 0.000 1.052 68 F HN 0.647 nan 8.300 nan 0.000 0.573 69 G N 0.783 109.741 108.800 0.263 0.000 2.728 69 G HA2 0.137 4.098 3.960 0.000 0.000 0.294 69 G HA3 0.137 4.098 3.960 0.000 0.000 0.294 69 G C 0.394 175.527 174.900 0.389 0.000 1.342 69 G CA -0.661 44.607 45.100 0.279 0.000 0.866 69 G HN 0.875 nan 8.290 nan 0.000 0.534 70 G N -1.701 107.278 108.800 0.299 0.000 2.652 70 G HA2 -0.028 3.933 3.960 0.000 0.000 0.318 70 G HA3 -0.028 3.933 3.960 0.000 0.000 0.318 70 G C 1.949 177.031 174.900 0.303 0.000 1.295 70 G CA 2.867 48.137 45.100 0.282 0.000 0.999 70 G HN 2.525 nan 8.290 nan 0.000 0.548 71 V N -3.141 116.929 119.914 0.260 0.000 2.913 71 V HA 0.016 4.136 4.120 0.000 0.000 0.260 71 V C 2.298 178.552 176.094 0.267 0.000 1.098 71 V CA 2.352 64.766 62.300 0.190 0.000 1.121 71 V CB -0.960 30.883 31.823 0.034 0.000 0.714 71 V HN 0.655 nan 8.190 nan 0.000 0.487 72 W N 0.850 122.284 121.300 0.222 0.000 2.402 72 W HA 0.051 4.711 4.660 0.001 0.000 0.286 72 W C 2.144 178.794 176.519 0.219 0.000 1.221 72 W CA 1.266 58.717 57.345 0.178 0.000 1.257 72 W CB -0.463 29.032 29.460 0.057 0.000 1.120 72 W HN 0.258 nan 8.180 nan 0.000 0.551 73 D N -0.560 120.117 120.400 0.462 0.000 2.103 73 D HA -0.103 4.538 4.640 0.000 0.000 0.199 73 D C -0.469 176.029 176.300 0.330 0.000 0.978 73 D CA 1.305 55.569 54.000 0.440 0.000 0.829 73 D CB -1.870 39.197 40.800 0.445 0.000 0.981 73 D HN 0.006 nan 8.370 nan 0.000 0.464 74 P HA -0.125 nan 4.420 nan 0.000 0.216 74 P C 1.164 178.541 177.300 0.129 0.000 1.150 74 P CA 0.989 64.207 63.100 0.196 0.000 0.843 74 P CB -0.114 31.606 31.700 0.034 0.000 0.787 75 F N -0.793 119.334 119.950 0.295 0.000 2.367 75 F HA 0.003 4.530 4.527 0.000 0.000 0.298 75 F C 2.397 178.397 175.800 0.333 0.000 1.094 75 F CA 0.879 59.079 58.000 0.334 0.000 1.409 75 F CB -1.004 38.154 39.000 0.262 0.000 1.064 75 F HN -0.122 nan 8.300 nan 0.000 0.528 76 A N 0.576 123.612 122.820 0.361 0.000 1.873 76 A HA -0.167 4.154 4.320 0.000 0.000 0.215 76 A C 2.292 180.042 177.584 0.276 0.000 1.186 76 A CA 1.373 53.554 52.037 0.240 0.000 0.616 76 A CB -0.598 18.501 19.000 0.165 0.000 0.823 76 A HN 0.264 nan 8.150 nan 0.000 0.442 77 R N -0.469 120.112 120.500 0.135 0.000 2.096 77 R HA -0.099 4.242 4.340 0.000 0.000 0.235 77 R C 2.460 178.652 176.300 -0.179 0.000 1.127 77 R CA 1.141 57.064 56.100 -0.295 0.000 0.968 77 R CB -0.490 29.129 30.300 -1.134 0.000 0.861 77 R HN 0.529 nan 8.270 nan 0.000 0.440 78 A N 0.733 123.707 122.820 0.257 0.000 1.858 78 A HA -0.240 4.080 4.320 0.000 0.000 0.216 78 A C 2.015 179.892 177.584 0.488 0.000 1.190 78 A CA 1.341 53.737 52.037 0.599 0.000 0.617 78 A CB -0.874 18.526 19.000 0.666 0.000 0.827 78 A HN 0.476 nan 8.150 nan 0.000 0.443 79 Y N 0.520 121.121 120.300 0.502 0.000 2.128 79 Y HA -0.233 4.318 4.550 0.001 0.000 0.284 79 Y C 2.016 178.058 175.900 0.237 0.000 1.154 79 Y CA 2.135 60.532 58.100 0.494 0.000 1.149 79 Y CB -0.267 38.490 38.460 0.495 0.000 0.976 79 Y HN 0.228 nan 8.280 nan 0.000 0.505 80 L N -0.280 120.976 121.223 0.056 0.000 2.056 80 L HA -0.201 4.139 4.340 0.000 0.000 0.207 80 L C 2.855 179.623 176.870 -0.170 0.000 1.078 80 L CA 1.055 55.840 54.840 -0.090 0.000 0.749 80 L CB -1.036 41.051 42.059 0.046 0.000 0.901 80 L HN 0.359 nan 8.230 nan 0.000 0.433 81 A N 0.251 122.974 122.820 -0.162 0.000 1.883 81 A HA -0.221 4.100 4.320 0.000 0.000 0.217 81 A C 2.549 180.030 177.584 -0.171 0.000 1.186 81 A CA 1.938 53.839 52.037 -0.227 0.000 0.624 81 A CB -0.858 17.884 19.000 -0.430 0.000 0.822 81 A HN 0.400 nan 8.150 nan 0.000 0.444 82 A N -0.433 122.292 122.820 -0.158 0.000 1.940 82 A HA -0.221 4.099 4.320 0.000 0.000 0.219 82 A C 1.877 179.340 177.584 -0.201 0.000 1.176 82 A CA 2.299 54.197 52.037 -0.232 0.000 0.631 82 A CB -0.653 18.199 19.000 -0.246 0.000 0.814 82 A HN 0.535 nan 8.150 nan 0.000 0.446 83 D N -0.736 119.472 120.400 -0.320 0.000 2.123 83 D HA -0.080 4.560 4.640 0.000 0.000 0.200 83 D C 1.846 178.047 176.300 -0.165 0.000 0.976 83 D CA 1.232 55.047 54.000 -0.308 0.000 0.831 83 D CB -0.105 40.392 40.800 -0.504 0.000 0.974 83 D HN 0.120 nan 8.370 nan 0.000 0.469 84 V N 0.529 120.354 119.914 -0.147 0.000 2.392 84 V HA -0.204 3.916 4.120 0.000 0.000 0.249 84 V C 2.342 178.395 176.094 -0.069 0.000 1.059 84 V CA 1.238 63.482 62.300 -0.094 0.000 1.051 84 V CB -0.381 31.384 31.823 -0.096 0.000 0.658 84 V HN 0.316 nan 8.190 nan 0.000 0.455 85 L N -0.049 121.133 121.223 -0.069 0.000 2.599 85 L HA 0.270 4.611 4.340 0.000 0.000 0.230 85 L C 1.719 178.581 176.870 -0.014 0.000 1.141 85 L CA 0.825 55.649 54.840 -0.026 0.000 0.877 85 L CB -0.377 41.685 42.059 0.005 0.000 1.009 85 L HN 0.551 nan 8.230 nan 0.000 0.447 86 G N 0.340 109.118 108.800 -0.037 0.000 2.143 86 G HA2 -0.276 3.684 3.960 0.000 0.000 0.249 86 G HA3 -0.276 3.684 3.960 0.000 0.000 0.249 86 G C 0.678 175.573 174.900 -0.008 0.000 0.981 86 G CA 0.425 45.514 45.100 -0.019 0.000 0.665 86 G HN 0.335 nan 8.290 nan 0.000 0.528 87 V N -3.456 116.444 119.914 -0.023 0.000 3.477 87 V HA 0.771 4.891 4.120 0.000 0.000 0.297 87 V C 2.133 178.197 176.094 -0.050 0.000 1.433 87 V CA 1.032 63.316 62.300 -0.026 0.000 1.052 87 V CB 0.013 31.842 31.823 0.011 0.000 0.895 87 V HN 1.170 nan 8.190 nan 0.000 0.438 88 A N 1.784 124.582 122.820 -0.038 0.000 1.858 88 A HA -0.112 4.208 4.320 0.000 0.000 0.216 88 A C 2.232 179.894 177.584 0.130 0.000 1.190 88 A CA 2.228 54.290 52.037 0.042 0.000 0.617 88 A CB -0.475 18.401 19.000 -0.207 0.000 0.827 88 A HN 0.552 nan 8.150 nan 0.000 0.443 89 K N -0.793 119.639 120.400 0.055 0.000 2.057 89 K HA -0.116 4.204 4.320 0.000 0.000 0.207 89 K C 2.219 178.887 176.600 0.112 0.000 1.049 89 K CA 1.253 57.582 56.287 0.069 0.000 0.931 89 K CB -0.187 32.334 32.500 0.036 0.000 0.714 89 K HN 0.242 nan 8.250 nan 0.000 0.440 90 R N 0.591 121.129 120.500 0.064 0.000 2.115 90 R HA -0.054 4.286 4.340 0.000 0.000 0.230 90 R C 2.230 178.565 176.300 0.059 0.000 1.111 90 R CA 1.616 57.766 56.100 0.084 0.000 0.976 90 R CB -0.448 29.910 30.300 0.097 0.000 0.870 90 R HN 0.295 nan 8.270 nan 0.000 0.445 91 S N -1.056 114.569 115.700 -0.125 0.000 2.540 91 S HA 0.017 4.487 4.470 0.000 0.000 0.218 91 S C 1.529 176.268 174.600 0.232 0.000 0.977 91 S CA -0.115 57.980 58.200 -0.175 0.000 0.918 91 S CB -0.034 62.815 63.200 -0.584 0.000 0.806 91 S HN 0.304 nan 8.310 nan 0.000 0.496 92 H N 2.694 121.868 119.070 0.175 0.000 2.270 92 H HA -0.026 4.530 4.556 0.000 0.000 0.299 92 H C 2.015 177.497 175.328 0.258 0.000 1.077 92 H CA 2.628 58.823 56.048 0.245 0.000 1.294 92 H CB -0.750 29.146 29.762 0.224 0.000 1.371 92 H HN 0.376 nan 8.280 nan 0.000 0.491 93 T N 0.216 114.970 114.554 0.334 0.000 2.746 93 T HA -0.142 4.208 4.350 0.000 0.000 0.267 93 T C 2.211 177.074 174.700 0.272 0.000 1.039 93 T CA 1.359 63.657 62.100 0.330 0.000 1.142 93 T CB -0.725 68.302 68.868 0.264 0.000 0.866 93 T HN 0.526 nan 8.240 nan 0.000 0.444 94 A N 1.205 124.190 122.820 0.275 0.000 1.972 94 A HA -0.081 4.239 4.320 0.000 0.000 0.219 94 A C 2.226 179.961 177.584 0.251 0.000 1.169 94 A CA 1.849 54.075 52.037 0.316 0.000 0.635 94 A CB -0.631 18.625 19.000 0.427 0.000 0.810 94 A HN 0.435 nan 8.150 nan 0.000 0.446 95 M N -0.967 118.641 119.600 0.013 0.000 2.099 95 M HA 0.004 4.484 4.480 0.000 0.000 0.262 95 M C 1.764 177.833 176.300 -0.385 0.000 1.067 95 M CA 1.584 56.501 55.300 -0.639 0.000 1.124 95 M CB -0.843 31.008 32.600 -1.248 0.000 1.353 95 M HN 0.369 nan 8.290 nan 0.000 0.410 96 F N 0.535 120.424 119.950 -0.101 0.000 2.091 96 F HA -0.279 4.249 4.527 0.000 0.000 0.299 96 F C 2.265 178.125 175.800 0.100 0.000 1.103 96 F CA 1.793 59.852 58.000 0.099 0.000 1.228 96 F CB -0.476 38.585 39.000 0.101 0.000 0.984 96 F HN 0.280 nan 8.300 nan 0.000 0.477 97 E N 0.028 120.383 120.200 0.260 0.000 2.106 97 E HA -0.177 4.173 4.350 0.000 0.000 0.192 97 E C 2.360 179.016 176.600 0.093 0.000 0.984 97 E CA 0.846 57.354 56.400 0.180 0.000 0.806 97 E CB -0.301 29.497 29.700 0.162 0.000 0.750 97 E HN 0.404 nan 8.360 nan 0.000 0.458 98 A N 1.067 123.908 122.820 0.035 0.000 1.933 98 A HA -0.165 4.155 4.320 0.000 0.000 0.218 98 A C 2.137 179.658 177.584 -0.105 0.000 1.175 98 A CA 1.102 53.126 52.037 -0.022 0.000 0.628 98 A CB -0.460 18.501 19.000 -0.064 0.000 0.814 98 A HN 0.119 nan 8.150 nan 0.000 0.444 99 I N -1.703 118.745 120.570 -0.203 0.000 2.235 99 I HA -0.142 4.028 4.170 0.000 0.000 0.241 99 I C 2.153 178.049 176.117 -0.368 0.000 1.085 99 I CA 1.102 62.170 61.300 -0.387 0.000 1.378 99 I CB -0.338 37.243 38.000 -0.698 0.000 1.076 99 I HN 0.367 nan 8.210 nan 0.000 0.415 100 H N -0.072 118.988 119.070 -0.017 0.000 2.592 100 H HA 0.193 4.750 4.556 0.001 0.000 0.265 100 H C 1.207 176.554 175.328 0.032 0.000 0.955 100 H CA 0.616 56.665 56.048 0.002 0.000 1.175 100 H CB 0.738 30.510 29.762 0.016 0.000 1.433 100 H HN 0.482 nan 8.280 nan 0.000 0.537 101 E N 0.371 120.642 120.200 0.119 0.000 2.629 101 E HA 0.076 4.426 4.350 0.000 0.000 0.197 101 E C 1.550 178.180 176.600 0.050 0.000 0.955 101 E CA -0.125 56.330 56.400 0.092 0.000 1.191 101 E CB 0.609 30.372 29.700 0.104 0.000 1.175 101 E HN 0.103 nan 8.360 nan 0.000 0.501 102 K N 0.538 120.961 120.400 0.039 0.000 2.228 102 K HA 0.050 4.370 4.320 0.000 0.000 0.202 102 K C 1.096 177.698 176.600 0.004 0.000 1.051 102 K CA 0.712 57.013 56.287 0.023 0.000 0.960 102 K CB 0.173 32.691 32.500 0.030 0.000 0.743 102 K HN 0.283 nan 8.250 nan 0.000 0.458 103 G N 1.859 110.649 108.800 -0.017 0.000 2.225 103 G HA2 -0.306 3.654 3.960 0.000 0.000 0.267 103 G HA3 -0.306 3.654 3.960 0.000 0.000 0.267 103 G C 0.832 175.715 174.900 -0.029 0.000 1.024 103 G CA 0.780 45.858 45.100 -0.036 0.000 0.784 103 G HN 0.433 nan 8.290 nan 0.000 0.507 104 S N -2.237 113.450 115.700 -0.022 0.000 2.501 104 S HA 0.441 4.912 4.470 0.000 0.000 0.220 104 S C 0.685 175.275 174.600 -0.017 0.000 0.997 104 S CA 0.726 58.922 58.200 -0.008 0.000 0.919 104 S CB 0.828 64.038 63.200 0.017 0.000 0.778 104 S HN 0.828 nan 8.310 nan 0.000 0.523 105 V N 4.507 124.391 119.914 -0.050 0.000 2.407 105 V HA 0.490 4.610 4.120 0.000 0.000 0.291 105 V C -2.390 173.685 176.094 -0.032 0.000 1.018 105 V CA -2.024 60.247 62.300 -0.048 0.000 0.842 105 V CB 1.808 33.559 31.823 -0.120 0.000 0.996 105 V HN 0.254 nan 8.190 nan 0.000 0.426 106 P HA 0.369 nan 4.420 nan 0.000 0.276 106 P C 0.526 177.896 177.300 0.116 0.000 1.252 106 P CA -0.314 62.798 63.100 0.019 0.000 0.802 106 P CB 1.668 33.381 31.700 0.021 0.000 1.035 107 I N -2.697 117.909 120.570 0.061 0.000 3.790 107 I HA 0.183 4.354 4.170 0.000 0.000 0.305 107 I C 0.409 176.640 176.117 0.189 0.000 1.253 107 I CA 0.365 61.766 61.300 0.169 0.000 1.355 107 I CB -0.296 37.620 38.000 -0.140 0.000 1.137 107 I HN -0.008 nan 8.210 nan 0.000 0.435 108 Q N 2.918 122.769 119.800 0.085 0.000 2.286 108 Q HA 0.204 4.544 4.340 0.000 0.000 0.257 108 Q C -0.248 175.790 176.000 0.064 0.000 0.941 108 Q CA -0.016 55.828 55.803 0.069 0.000 0.912 108 Q CB 0.534 29.294 28.738 0.038 0.000 1.192 108 Q HN 0.444 nan 8.270 nan 0.000 0.410 109 N N -0.452 118.286 118.700 0.063 0.000 2.714 109 N HA -0.177 4.563 4.740 0.000 0.000 0.250 109 N C -0.389 175.130 175.510 0.015 0.000 1.117 109 N CA 0.531 53.605 53.050 0.038 0.000 0.719 109 N CB -1.403 37.099 38.487 0.026 0.000 1.081 109 N HN 0.408 nan 8.380 nan 0.000 0.557 110 V N -0.148 119.774 119.914 0.014 0.000 2.686 110 V HA 0.641 4.761 4.120 0.000 0.000 0.295 110 V C 1.152 177.183 176.094 -0.106 0.000 1.055 110 V CA 0.493 62.760 62.300 -0.055 0.000 1.050 110 V CB 1.161 32.932 31.823 -0.086 0.000 0.984 110 V HN 0.373 nan 8.190 nan 0.000 0.482 111 G N 5.515 114.231 108.800 -0.139 0.000 2.685 111 G HA2 0.593 4.553 3.960 0.000 0.000 0.298 111 G HA3 0.593 4.553 3.960 0.000 0.000 0.298 111 G C -2.218 172.477 174.900 -0.342 0.000 1.277 111 G CA -0.740 44.238 45.100 -0.204 0.000 0.986 111 G HN 0.498 nan 8.290 nan 0.000 0.487 112 P HA -0.046 nan 4.420 nan 0.000 0.218 112 P C 0.577 177.784 177.300 -0.156 0.000 1.149 112 P CA 1.049 63.728 63.100 -0.703 0.000 0.817 112 P CB 0.350 31.318 31.700 -1.221 0.000 0.785 113 D N 0.252 120.569 120.400 -0.138 0.000 2.123 113 D HA -0.185 4.455 4.640 0.000 0.000 0.196 113 D C 2.071 178.347 176.300 -0.040 0.000 0.992 113 D CA 1.196 55.169 54.000 -0.045 0.000 0.833 113 D CB -0.665 40.108 40.800 -0.046 0.000 0.954 113 D HN 0.346 nan 8.370 nan 0.000 0.455 114 E N 0.132 120.290 120.200 -0.070 0.000 2.047 114 E HA -0.102 4.248 4.350 0.000 0.000 0.191 114 E C 2.076 178.637 176.600 -0.066 0.000 0.987 114 E CA 0.517 56.882 56.400 -0.059 0.000 0.799 114 E CB -0.090 29.573 29.700 -0.061 0.000 0.752 114 E HN 0.205 nan 8.360 nan 0.000 0.449 115 L N 0.414 121.582 121.223 -0.091 0.000 2.127 115 L HA -0.187 4.153 4.340 0.000 0.000 0.211 115 L C 2.620 179.364 176.870 -0.210 0.000 1.089 115 L CA 0.953 55.725 54.840 -0.113 0.000 0.757 115 L CB -0.543 41.522 42.059 0.010 0.000 0.899 115 L HN 0.244 nan 8.230 nan 0.000 0.434 116 A N -0.155 122.560 122.820 -0.175 0.000 1.940 116 A HA -0.147 4.173 4.320 0.000 0.000 0.219 116 A C 2.337 179.876 177.584 -0.076 0.000 1.176 116 A CA 1.737 53.678 52.037 -0.161 0.000 0.631 116 A CB -0.751 18.311 19.000 0.102 0.000 0.814 116 A HN 0.217 nan 8.150 nan 0.000 0.446 117 V N -1.143 118.741 119.914 -0.049 0.000 2.332 117 V HA -0.275 3.845 4.120 0.000 0.000 0.248 117 V C 2.274 178.331 176.094 -0.061 0.000 1.055 117 V CA 2.218 64.494 62.300 -0.040 0.000 1.038 117 V CB -1.035 30.772 31.823 -0.026 0.000 0.651 117 V HN 0.674 nan 8.190 nan 0.000 0.450 118 F N 0.246 120.050 119.950 -0.243 0.000 2.113 118 F HA -0.199 4.328 4.527 0.000 0.000 0.297 118 F C 2.249 177.871 175.800 -0.297 0.000 1.103 118 F CA 1.656 59.464 58.000 -0.320 0.000 1.248 118 F CB -0.428 38.275 39.000 -0.495 0.000 0.999 118 F HN 0.160 nan 8.300 nan 0.000 0.475 119 Y N 0.203 120.469 120.300 -0.058 0.000 2.421 119 Y HA -0.047 4.503 4.550 0.000 0.000 0.292 119 Y C 2.544 178.428 175.900 -0.027 0.000 1.136 119 Y CA 0.671 58.730 58.100 -0.069 0.000 1.255 119 Y CB -0.879 37.404 38.460 -0.296 0.000 0.991 119 Y HN 0.196 nan 8.280 nan 0.000 0.552 120 A N 0.299 123.126 122.820 0.012 0.000 2.024 120 A HA -0.162 4.158 4.320 0.000 0.000 0.220 120 A C 2.497 180.017 177.584 -0.107 0.000 1.164 120 A CA 1.663 53.690 52.037 -0.017 0.000 0.643 120 A CB -1.352 17.629 19.000 -0.032 0.000 0.806 120 A HN 0.481 nan 8.150 nan 0.000 0.451 121 G N -2.174 106.468 108.800 -0.262 0.000 2.509 121 G HA2 -0.103 3.858 3.960 0.000 0.000 0.218 121 G HA3 -0.103 3.858 3.960 0.000 0.000 0.218 121 G C 1.155 175.693 174.900 -0.604 0.000 1.124 121 G CA 0.908 45.730 45.100 -0.462 0.000 0.776 121 G HN 0.630 nan 8.290 nan 0.000 0.547 122 Y N -0.241 119.968 120.300 -0.153 0.000 2.466 122 Y HA 0.335 4.885 4.550 0.001 0.000 0.272 122 Y C 2.113 178.002 175.900 -0.017 0.000 1.169 122 Y CA 0.189 58.251 58.100 -0.064 0.000 1.285 122 Y CB 0.560 39.016 38.460 -0.007 0.000 1.078 122 Y HN 0.255 nan 8.280 nan 0.000 0.523 123 G N -0.347 108.484 108.800 0.052 0.000 2.179 123 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 123 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 123 G C -0.210 174.736 174.900 0.077 0.000 0.990 123 G CA -0.050 45.077 45.100 0.045 0.000 0.646 123 G HN 0.063 nan 8.290 nan 0.000 0.517 124 V N 2.753 122.741 119.914 0.124 0.000 2.470 124 V HA 0.323 4.443 4.120 0.000 0.000 0.276 124 V C 0.736 176.901 176.094 0.118 0.000 1.040 124 V CA -0.440 61.944 62.300 0.140 0.000 1.008 124 V CB 1.514 33.463 31.823 0.211 0.000 0.990 124 V HN 0.361 nan 8.190 nan 0.000 0.477 125 Q N 6.414 126.274 119.800 0.100 0.000 2.311 125 Q HA 0.118 4.458 4.340 0.000 0.000 0.272 125 Q C -1.481 174.591 176.000 0.120 0.000 1.012 125 Q CA -1.669 54.184 55.803 0.083 0.000 0.891 125 Q CB 0.885 29.659 28.738 0.060 0.000 1.201 125 Q HN 0.431 nan 8.270 nan 0.000 0.391 126 P HA -0.203 nan 4.420 nan 0.000 0.216 126 P C 0.516 177.904 177.300 0.148 0.000 1.157 126 P CA 1.338 64.517 63.100 0.131 0.000 0.880 126 P CB 0.350 32.092 31.700 0.070 0.000 0.791 127 D N -1.461 118.993 120.400 0.091 0.000 2.178 127 D HA -0.147 4.493 4.640 0.000 0.000 0.201 127 D C 2.089 178.431 176.300 0.070 0.000 0.980 127 D CA 0.804 54.845 54.000 0.067 0.000 0.842 127 D CB -0.306 40.518 40.800 0.040 0.000 0.948 127 D HN -0.005 nan 8.370 nan 0.000 0.472 128 R N 0.398 120.950 120.500 0.086 0.000 2.073 128 R HA -0.111 4.229 4.340 0.000 0.000 0.234 128 R C 2.198 178.553 176.300 0.090 0.000 1.134 128 R CA 0.623 56.767 56.100 0.074 0.000 0.952 128 R CB -1.112 29.238 30.300 0.084 0.000 0.850 128 R HN 0.226 nan 8.270 nan 0.000 0.433 129 F N 0.833 120.799 119.950 0.027 0.000 2.095 129 F HA -0.211 4.316 4.527 0.000 0.000 0.298 129 F C 2.178 178.006 175.800 0.048 0.000 1.104 129 F CA 1.487 59.505 58.000 0.030 0.000 1.232 129 F CB -0.421 38.618 39.000 0.065 0.000 0.987 129 F HN -0.213 nan 8.300 nan 0.000 0.475 130 V N 0.552 120.497 119.914 0.051 0.000 2.343 130 V HA -0.287 3.833 4.120 0.000 0.000 0.247 130 V C 2.758 178.808 176.094 -0.073 0.000 1.051 130 V CA 1.742 64.005 62.300 -0.062 0.000 1.036 130 V CB -1.665 30.164 31.823 0.010 0.000 0.654 130 V HN 0.488 nan 8.190 nan 0.000 0.451 131 A N -0.132 122.662 122.820 -0.043 0.000 1.933 131 A HA -0.226 4.095 4.320 0.000 0.000 0.218 131 A C 2.395 179.935 177.584 -0.074 0.000 1.175 131 A CA 2.541 54.555 52.037 -0.040 0.000 0.628 131 A CB -0.902 18.085 19.000 -0.021 0.000 0.814 131 A HN 0.521 nan 8.150 nan 0.000 0.444 132 T N -1.004 113.472 114.554 -0.128 0.000 2.701 132 T HA -0.099 4.251 4.350 0.000 0.000 0.263 132 T C 1.621 176.198 174.700 -0.205 0.000 1.040 132 T CA 1.396 63.394 62.100 -0.170 0.000 1.147 132 T CB -0.436 68.308 68.868 -0.207 0.000 0.865 132 T HN 0.445 nan 8.240 nan 0.000 0.426 133 F N 2.912 122.547 119.950 -0.525 0.000 2.120 133 F HA -0.177 4.351 4.527 0.001 0.000 0.300 133 F C 1.788 177.421 175.800 -0.279 0.000 1.095 133 F CA 1.243 58.953 58.000 -0.483 0.000 1.249 133 F CB -0.261 38.364 39.000 -0.626 0.000 0.995 133 F HN 0.088 nan 8.300 nan 0.000 0.480 134 N N 0.184 118.918 118.700 0.057 0.000 2.398 134 N HA 0.109 4.849 4.740 0.000 0.000 0.188 134 N C 0.759 176.231 175.510 -0.063 0.000 1.122 134 N CA 0.748 53.804 53.050 0.010 0.000 0.866 134 N CB -0.242 38.267 38.487 0.038 0.000 0.970 134 N HN 0.284 nan 8.380 nan 0.000 0.462 135 G N 1.271 110.018 108.800 -0.088 0.000 2.537 135 G HA2 0.230 4.191 3.960 0.000 0.000 0.273 135 G HA3 0.230 4.191 3.960 0.000 0.000 0.273 135 G C -1.275 173.578 174.900 -0.079 0.000 1.189 135 G CA -0.913 44.142 45.100 -0.075 0.000 0.881 135 G HN -0.050 nan 8.290 nan 0.000 0.535 136 P HA -0.133 nan 4.420 nan 0.000 0.218 136 P C 1.206 178.482 177.300 -0.039 0.000 1.148 136 P CA 1.122 64.197 63.100 -0.042 0.000 0.822 136 P CB 0.427 32.108 31.700 -0.030 0.000 0.784 137 E N 0.285 120.458 120.200 -0.046 0.000 2.072 137 E HA -0.095 4.255 4.350 0.000 0.000 0.190 137 E C 1.989 178.566 176.600 -0.038 0.000 0.982 137 E CA 0.894 57.271 56.400 -0.038 0.000 0.803 137 E CB -1.169 28.506 29.700 -0.043 0.000 0.755 137 E HN -0.084 nan 8.360 nan 0.000 0.453 138 V N 0.869 120.738 119.914 -0.076 0.000 2.407 138 V HA -0.209 3.911 4.120 0.000 0.000 0.248 138 V C 2.367 178.435 176.094 -0.043 0.000 1.055 138 V CA 2.048 64.292 62.300 -0.093 0.000 1.049 138 V CB -0.567 31.130 31.823 -0.209 0.000 0.662 138 V HN 0.315 nan 8.190 nan 0.000 0.455 139 E N 0.912 121.071 120.200 -0.068 0.000 2.051 139 E HA -0.251 4.099 4.350 0.000 0.000 0.192 139 E C 2.205 178.855 176.600 0.083 0.000 0.991 139 E CA 1.877 58.263 56.400 -0.023 0.000 0.799 139 E CB -0.358 29.304 29.700 -0.062 0.000 0.748 139 E HN 0.538 nan 8.360 nan 0.000 0.449 140 K N 0.032 120.458 120.400 0.042 0.000 2.009 140 K HA -0.190 4.130 4.320 0.000 0.000 0.210 140 K C 2.320 178.966 176.600 0.078 0.000 1.049 140 K CA 1.730 58.046 56.287 0.047 0.000 0.929 140 K CB -0.114 32.394 32.500 0.013 0.000 0.714 140 K HN 0.027 nan 8.250 nan 0.000 0.440 141 R N -0.626 119.924 120.500 0.083 0.000 2.096 141 R HA -0.130 4.210 4.340 0.000 0.000 0.235 141 R C 2.308 178.709 176.300 0.168 0.000 1.127 141 R CA 1.556 57.728 56.100 0.119 0.000 0.968 141 R CB -0.401 29.958 30.300 0.098 0.000 0.861 141 R HN 0.271 nan 8.270 nan 0.000 0.440 142 F N 2.062 122.015 119.950 0.005 0.000 2.075 142 F HA -0.254 4.274 4.527 0.001 0.000 0.297 142 F C 2.435 178.252 175.800 0.029 0.000 1.113 142 F CA 1.510 59.508 58.000 -0.002 0.000 1.218 142 F CB 0.025 38.992 39.000 -0.056 0.000 0.984 142 F HN -0.084 nan 8.300 nan 0.000 0.472 143 Q N 0.549 120.460 119.800 0.184 0.000 2.084 143 Q HA -0.173 4.168 4.340 0.000 0.000 0.202 143 Q C 2.485 178.506 176.000 0.036 0.000 0.978 143 Q CA 1.539 57.391 55.803 0.081 0.000 0.844 143 Q CB -1.132 27.675 28.738 0.115 0.000 0.898 143 Q HN 0.568 nan 8.270 nan 0.000 0.426 144 A N 0.923 123.787 122.820 0.072 0.000 1.898 144 A HA -0.038 4.283 4.320 0.000 0.000 0.216 144 A C 2.330 180.057 177.584 0.238 0.000 1.181 144 A CA 1.801 53.901 52.037 0.105 0.000 0.620 144 A CB -0.617 18.415 19.000 0.053 0.000 0.819 144 A HN 0.357 nan 8.150 nan 0.000 0.442 145 A N -0.148 122.774 122.820 0.171 0.000 1.877 145 A HA -0.156 4.164 4.320 0.000 0.000 0.216 145 A C 2.238 179.818 177.584 -0.007 0.000 1.186 145 A CA 1.766 53.857 52.037 0.089 0.000 0.620 145 A CB -0.528 18.421 19.000 -0.085 0.000 0.822 145 A HN 0.564 nan 8.150 nan 0.000 0.443 146 R N -0.273 120.129 120.500 -0.163 0.000 2.080 146 R HA -0.155 4.185 4.340 0.000 0.000 0.236 146 R C 2.293 178.584 176.300 -0.014 0.000 1.137 146 R CA 1.752 57.754 56.100 -0.163 0.000 0.943 146 R CB -0.500 29.649 30.300 -0.252 0.000 0.846 146 R HN 0.419 nan 8.270 nan 0.000 0.431 147 A N -0.155 122.689 122.820 0.041 0.000 1.940 147 A HA -0.229 4.091 4.320 0.000 0.000 0.219 147 A C 2.054 179.717 177.584 0.131 0.000 1.176 147 A CA 1.449 53.531 52.037 0.075 0.000 0.631 147 A CB -0.905 18.143 19.000 0.081 0.000 0.814 147 A HN 0.608 nan 8.150 nan 0.000 0.446 148 Y N 0.353 120.702 120.300 0.082 0.000 2.145 148 Y HA -0.077 4.473 4.550 -0.000 0.000 0.286 148 Y C 2.773 178.703 175.900 0.050 0.000 1.145 148 Y CA 0.961 59.133 58.100 0.121 0.000 1.148 148 Y CB -0.638 37.979 38.460 0.262 0.000 0.981 148 Y HN 0.318 nan 8.280 nan 0.000 0.507 149 A N -0.135 122.713 122.820 0.047 0.000 1.940 149 A HA -0.178 4.142 4.320 0.000 0.000 0.219 149 A C 2.288 179.834 177.584 -0.063 0.000 1.176 149 A CA 1.819 53.851 52.037 -0.009 0.000 0.631 149 A CB -1.140 17.909 19.000 0.082 0.000 0.814 149 A HN 0.528 nan 8.150 nan 0.000 0.446 150 L N -1.094 120.100 121.223 -0.049 0.000 2.083 150 L HA -0.180 4.161 4.340 0.000 0.000 0.209 150 L C 2.573 179.388 176.870 -0.092 0.000 1.083 150 L CA 1.867 56.671 54.840 -0.061 0.000 0.752 150 L CB -0.323 41.716 42.059 -0.033 0.000 0.899 150 L HN 0.411 nan 8.230 nan 0.000 0.433 151 K N -0.162 120.160 120.400 -0.131 0.000 2.062 151 K HA -0.082 4.239 4.320 0.000 0.000 0.205 151 K C 1.875 178.349 176.600 -0.210 0.000 1.051 151 K CA 1.011 57.202 56.287 -0.162 0.000 0.941 151 K CB 0.011 32.399 32.500 -0.186 0.000 0.719 151 K HN -0.009 nan 8.250 nan 0.000 0.440 152 V N 0.971 120.698 119.914 -0.310 0.000 2.488 152 V HA -0.061 4.059 4.120 0.000 0.000 0.246 152 V C 0.234 176.242 176.094 -0.142 0.000 1.046 152 V CA 0.737 62.877 62.300 -0.266 0.000 1.053 152 V CB -0.608 31.009 31.823 -0.344 0.000 0.679 152 V HN 0.436 nan 8.190 nan 0.000 0.458 153 R N -0.903 119.520 120.500 -0.129 0.000 3.209 153 R HA -0.122 4.219 4.340 0.000 0.000 0.252 153 R C -2.312 173.928 176.300 -0.099 0.000 0.958 153 R CA 0.476 56.509 56.100 -0.112 0.000 0.651 153 R CB -2.552 27.689 30.300 -0.099 0.000 1.142 153 R HN 0.455 nan 8.270 nan 0.000 0.441 154 P HA 0.054 nan 4.420 nan 0.000 0.269 154 P C 0.975 178.198 177.300 -0.127 0.000 1.215 154 P CA -0.024 63.048 63.100 -0.047 0.000 0.780 154 P CB 0.774 32.510 31.700 0.059 0.000 0.898 155 V N -1.291 118.566 119.914 -0.095 0.000 3.621 155 V HA 0.563 4.683 4.120 0.000 0.000 0.285 155 V C 0.693 176.722 176.094 -0.108 0.000 1.346 155 V CA 0.699 62.922 62.300 -0.128 0.000 1.104 155 V CB -0.409 31.361 31.823 -0.088 0.000 0.913 155 V HN 0.841 nan 8.190 nan 0.000 0.432 156 G N 0.085 108.857 108.800 -0.045 0.000 2.340 156 G HA2 0.529 4.489 3.960 0.000 0.000 0.299 156 G HA3 0.529 4.489 3.960 0.000 0.000 0.299 156 G C -0.814 174.187 174.900 0.168 0.000 1.291 156 G CA 0.138 45.276 45.100 0.063 0.000 0.841 156 G HN 0.739 nan 8.290 nan 0.000 0.500 157 T N -0.700 114.009 114.554 0.258 0.000 2.906 157 T HA 0.824 5.174 4.350 0.000 0.000 0.295 157 T C -3.081 171.762 174.700 0.239 0.000 1.061 157 T CA -1.606 60.648 62.100 0.257 0.000 1.000 157 T CB 2.686 71.760 68.868 0.344 0.000 1.103 157 T HN 0.545 nan 8.240 nan 0.000 0.486 158 P HA 0.357 nan 4.420 nan 0.000 0.275 158 P C -0.747 176.592 177.300 0.064 0.000 1.228 158 P CA -0.138 63.049 63.100 0.145 0.000 0.786 158 P CB 0.593 32.349 31.700 0.094 0.000 0.927 159 T N 3.341 117.960 114.554 0.108 0.000 2.841 159 T HA 0.418 4.768 4.350 0.000 0.000 0.285 159 T C -0.033 174.731 174.700 0.107 0.000 0.991 159 T CA -0.403 61.742 62.100 0.076 0.000 0.966 159 T CB 0.586 69.500 68.868 0.076 0.000 0.962 159 T HN 0.186 nan 8.240 nan 0.000 0.438 160 I N 3.778 124.398 120.570 0.083 0.000 2.331 160 I HA 0.462 4.632 4.170 0.000 0.000 0.292 160 I C -0.139 176.047 176.117 0.116 0.000 0.998 160 I CA -0.743 60.616 61.300 0.099 0.000 1.267 160 I CB 1.312 39.330 38.000 0.030 0.000 1.386 160 I HN 0.314 nan 8.210 nan 0.000 0.476 161 V N 7.007 127.013 119.914 0.153 0.000 2.540 161 V HA 0.435 4.555 4.120 0.000 0.000 0.302 161 V C -0.030 176.181 176.094 0.195 0.000 1.035 161 V CA -0.779 61.626 62.300 0.174 0.000 0.873 161 V CB 2.466 34.412 31.823 0.204 0.000 0.992 161 V HN 0.413 nan 8.190 nan 0.000 0.428 162 V N 4.682 124.717 119.914 0.202 0.000 2.370 162 V HA 0.441 4.561 4.120 0.000 0.000 0.283 162 V C 0.602 176.807 176.094 0.185 0.000 1.023 162 V CA -0.559 61.870 62.300 0.216 0.000 0.857 162 V CB 1.080 33.045 31.823 0.238 0.000 0.985 162 V HN 0.993 nan 8.190 nan 0.000 0.443 163 N N 3.826 122.626 118.700 0.167 0.000 2.714 163 N HA -0.217 4.523 4.740 0.000 0.000 0.250 163 N C 1.302 176.863 175.510 0.086 0.000 1.117 163 N CA 1.630 54.751 53.050 0.119 0.000 0.719 163 N CB -1.133 37.415 38.487 0.101 0.000 1.081 163 N HN 1.475 nan 8.380 nan 0.000 0.557 164 G N -0.888 108.006 108.800 0.155 0.000 2.200 164 G HA2 -0.424 3.536 3.960 0.000 0.000 0.267 164 G HA3 -0.424 3.536 3.960 0.000 0.000 0.267 164 G C 0.936 175.832 174.900 -0.006 0.000 0.993 164 G CA 1.294 46.501 45.100 0.178 0.000 0.701 164 G HN 0.654 nan 8.290 nan 0.000 0.524 165 R N -1.453 118.961 120.500 -0.145 0.000 2.257 165 R HA 0.377 4.717 4.340 0.000 0.000 0.195 165 R C -0.039 175.969 176.300 -0.486 0.000 0.921 165 R CA 0.225 56.060 56.100 -0.440 0.000 1.069 165 R CB 0.452 30.265 30.300 -0.811 0.000 1.115 165 R HN 0.407 nan 8.270 nan 0.000 0.571 166 Y N 0.285 120.640 120.300 0.092 0.000 2.331 166 Y HA 0.375 4.925 4.550 0.002 0.000 0.334 166 Y C -0.425 175.544 175.900 0.116 0.000 0.960 166 Y CA -0.969 57.203 58.100 0.120 0.000 1.130 166 Y CB 1.840 40.297 38.460 -0.005 0.000 1.164 166 Y HN -0.083 nan 8.280 nan 0.000 0.458 167 M N 4.458 124.227 119.600 0.280 0.000 2.129 167 M HA 0.497 4.978 4.480 0.000 0.000 0.348 167 M C -1.331 175.096 176.300 0.212 0.000 1.116 167 M CA -0.760 54.649 55.300 0.182 0.000 1.022 167 M CB 0.628 33.290 32.600 0.103 0.000 1.599 167 M HN 0.465 nan 8.290 nan 0.000 0.449 168 V N 4.154 124.163 119.914 0.159 0.000 2.637 168 V HA 0.209 4.329 4.120 0.000 0.000 0.296 168 V C 0.693 176.847 176.094 0.100 0.000 1.046 168 V CA -0.011 62.377 62.300 0.147 0.000 1.066 168 V CB 0.985 32.858 31.823 0.083 0.000 0.968 168 V HN 0.919 nan 8.190 nan 0.000 0.483 169 T N 1.022 115.641 114.554 0.110 0.000 3.466 169 T HA 0.498 4.849 4.350 0.000 0.000 0.297 169 T C 0.294 175.028 174.700 0.057 0.000 1.640 169 T CA -0.122 62.011 62.100 0.055 0.000 1.631 169 T CB 0.232 69.124 68.868 0.040 0.000 0.928 169 T HN 0.831 nan 8.240 nan 0.000 0.688 170 G N 0.183 109.008 108.800 0.041 0.000 2.599 170 G HA2 0.262 4.222 3.960 0.000 0.000 0.264 170 G HA3 0.262 4.222 3.960 0.000 0.000 0.264 170 G C 0.499 175.424 174.900 0.042 0.000 1.200 170 G CA -0.525 44.610 45.100 0.058 0.000 0.896 170 G HN 0.653 nan 8.290 nan 0.000 0.536 171 H N -0.379 118.676 119.070 -0.024 0.000 2.520 171 H HA 0.089 4.646 4.556 0.001 0.000 0.279 171 H C -0.149 175.114 175.328 -0.108 0.000 0.990 171 H CA 1.432 57.449 56.048 -0.051 0.000 1.288 171 H CB 0.538 30.288 29.762 -0.019 0.000 1.446 171 H HN 0.681 nan 8.280 nan 0.000 0.538 172 D N -2.788 117.591 120.400 -0.035 0.000 2.692 172 D HA 0.058 4.698 4.640 0.000 0.000 0.290 172 D C 0.564 176.827 176.300 -0.061 0.000 1.281 172 D CA -0.701 53.199 54.000 -0.167 0.000 0.804 172 D CB -0.308 40.464 40.800 -0.046 0.000 1.331 172 D HN -0.077 nan 8.370 nan 0.000 0.432 173 F N 0.012 119.912 119.950 -0.084 0.000 2.095 173 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 173 F C 2.424 178.256 175.800 0.052 0.000 1.104 173 F CA 0.900 58.853 58.000 -0.078 0.000 1.232 173 F CB -0.050 39.028 39.000 0.130 0.000 0.987 173 F HN 0.383 nan 8.300 nan 0.000 0.475 174 E N 0.497 120.853 120.200 0.259 0.000 2.058 174 E HA -0.281 4.069 4.350 0.000 0.000 0.194 174 E C 1.702 178.359 176.600 0.094 0.000 0.997 174 E CA 1.863 58.357 56.400 0.158 0.000 0.801 174 E CB -0.409 29.362 29.700 0.117 0.000 0.746 174 E HN 0.345 nan 8.360 nan 0.000 0.450 175 D N -0.406 120.046 120.400 0.087 0.000 2.104 175 D HA -0.123 4.517 4.640 0.000 0.000 0.194 175 D C 1.815 178.144 176.300 0.049 0.000 0.994 175 D CA 1.780 55.821 54.000 0.068 0.000 0.830 175 D CB -0.114 40.748 40.800 0.104 0.000 0.959 175 D HN 0.018 nan 8.370 nan 0.000 0.452 176 T N 0.114 114.693 114.554 0.041 0.000 2.720 176 T HA -0.133 4.217 4.350 0.000 0.000 0.268 176 T C 2.006 176.683 174.700 -0.037 0.000 1.037 176 T CA 1.024 63.123 62.100 -0.001 0.000 1.144 176 T CB -0.275 68.551 68.868 -0.070 0.000 0.864 176 T HN 0.176 nan 8.240 nan 0.000 0.444 177 L N 0.142 121.348 121.223 -0.029 0.000 2.109 177 L HA 0.028 4.368 4.340 0.000 0.000 0.207 177 L C 2.844 179.659 176.870 -0.092 0.000 1.086 177 L CA 1.051 55.797 54.840 -0.156 0.000 0.760 177 L CB -0.460 41.532 42.059 -0.112 0.000 0.910 177 L HN 0.146 nan 8.230 nan 0.000 0.437 178 R N 0.948 121.405 120.500 -0.072 0.000 2.073 178 R HA -0.156 4.185 4.340 0.000 0.000 0.234 178 R C 2.331 178.500 176.300 -0.218 0.000 1.134 178 R CA 1.508 57.493 56.100 -0.191 0.000 0.952 178 R CB -0.239 29.985 30.300 -0.127 0.000 0.850 178 R HN 0.249 nan 8.270 nan 0.000 0.433 179 I N 0.405 120.961 120.570 -0.024 0.000 2.163 179 I HA -0.301 3.869 4.170 0.000 0.000 0.243 179 I C 2.151 178.285 176.117 0.027 0.000 1.085 179 I CA 1.796 63.144 61.300 0.080 0.000 1.347 179 I CB -0.507 37.559 38.000 0.110 0.000 1.044 179 I HN 0.273 nan 8.210 nan 0.000 0.408 180 T N 0.104 114.645 114.554 -0.022 0.000 2.684 180 T HA -0.208 4.142 4.350 0.000 0.000 0.267 180 T C 1.530 176.272 174.700 0.070 0.000 1.036 180 T CA 1.743 63.838 62.100 -0.008 0.000 1.148 180 T CB -0.367 68.414 68.868 -0.146 0.000 0.863 180 T HN 0.320 nan 8.240 nan 0.000 0.436 181 D N 0.139 120.564 120.400 0.042 0.000 2.117 181 D HA -0.057 4.583 4.640 0.000 0.000 0.197 181 D C 1.873 178.171 176.300 -0.003 0.000 0.987 181 D CA 1.170 55.186 54.000 0.027 0.000 0.829 181 D CB -0.397 40.337 40.800 -0.109 0.000 0.961 181 D HN 0.557 nan 8.370 nan 0.000 0.460 182 Y N 0.530 120.838 120.300 0.013 0.000 2.200 182 Y HA -0.076 4.477 4.550 0.005 0.000 0.290 182 Y C 2.487 178.340 175.900 -0.078 0.000 1.137 182 Y CA 0.181 58.261 58.100 -0.033 0.000 1.163 182 Y CB -0.058 38.371 38.460 -0.052 0.000 0.988 182 Y HN -0.077 nan 8.280 nan 0.000 0.518 183 L N -1.087 120.155 121.223 0.033 0.000 2.056 183 L HA -0.210 4.130 4.340 0.000 0.000 0.207 183 L C 2.278 179.149 176.870 0.002 0.000 1.078 183 L CA 0.711 55.483 54.840 -0.113 0.000 0.749 183 L CB -0.802 41.130 42.059 -0.212 0.000 0.901 183 L HN 0.072 nan 8.230 nan 0.000 0.433 184 V N -0.757 119.202 119.914 0.075 0.000 2.343 184 V HA -0.312 3.808 4.120 0.000 0.000 0.247 184 V C 2.756 178.896 176.094 0.077 0.000 1.051 184 V CA 2.095 64.457 62.300 0.103 0.000 1.036 184 V CB -0.387 31.522 31.823 0.144 0.000 0.654 184 V HN 0.499 nan 8.190 nan 0.000 0.451 185 S N -0.517 115.230 115.700 0.079 0.000 2.368 185 S HA -0.245 4.225 4.470 0.000 0.000 0.225 185 S C 2.220 176.853 174.600 0.056 0.000 1.030 185 S CA 1.805 60.049 58.200 0.074 0.000 0.999 185 S CB -0.311 62.958 63.200 0.115 0.000 0.844 185 S HN 0.536 nan 8.310 nan 0.000 0.459 186 R N 0.492 121.015 120.500 0.039 0.000 2.083 186 R HA -0.081 4.260 4.340 0.000 0.000 0.237 186 R C 2.267 178.584 176.300 0.029 0.000 1.137 186 R CA 1.692 57.797 56.100 0.009 0.000 0.951 186 R CB -0.252 30.014 30.300 -0.056 0.000 0.851 186 R HN 0.375 nan 8.270 nan 0.000 0.434 187 E N 0.508 120.737 120.200 0.048 0.000 2.070 187 E HA -0.225 4.125 4.350 0.000 0.000 0.197 187 E C 2.057 178.696 176.600 0.065 0.000 1.004 187 E CA 1.314 57.763 56.400 0.081 0.000 0.805 187 E CB -0.243 29.524 29.700 0.111 0.000 0.744 187 E HN 0.370 nan 8.360 nan 0.000 0.451 188 R N 0.280 120.813 120.500 0.056 0.000 2.096 188 R HA -0.143 4.197 4.340 0.000 0.000 0.240 188 R C 2.325 178.647 176.300 0.038 0.000 1.139 188 R CA 1.513 57.640 56.100 0.044 0.000 0.952 188 R CB -0.419 29.904 30.300 0.037 0.000 0.854 188 R HN 0.149 nan 8.270 nan 0.000 0.436 189 A N 1.258 124.100 122.820 0.036 0.000 1.930 189 A HA 0.073 4.393 4.320 0.000 0.000 0.217 189 A C 1.399 179.002 177.584 0.031 0.000 1.175 189 A CA 1.091 53.146 52.037 0.030 0.000 0.627 189 A CB -0.376 18.640 19.000 0.026 0.000 0.815 189 A HN 0.410 nan 8.150 nan 0.000 0.443 190 A N 0.000 122.843 122.820 0.039 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 52.063 52.037 0.043 0.000 0.836 190 A CB 0.000 19.036 19.000 0.060 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486