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 1vce_1_B DATA FIRST_RESID 2 DATA SEQUENCE VLYFIGLGLY DERDITVKGL EIAKKCDYVF AEFYTSLXAG TTLGRIQKLI DATA SEQUENCE GKEIRVLSRE DVELNFENIV LPLAKENDVA FLTPGDPLVA TTHAELRIRA DATA SEQUENCE KRAGVESYVI HAPSIYSAVG ITGLHIYKFG KSATVAYPEG NWFPTSYYDV DATA SEQUENCE IKENAERGLH TLLFLDIKAE KRXYXTANEA XELLLKVEDX KKGGVFTDDT DATA SEQUENCE LVVVLARAGS LNPTIRAGYV KDLIREDFGD PPHILIVPGK LHIVEAEYLV DATA SEQUENCE EIAGAPREIL RVNV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.010 176.094 -0.141 0.000 1.182 2 V CA 0.000 62.255 62.300 -0.074 0.000 1.235 2 V CB 0.000 31.762 31.823 -0.102 0.000 1.184 3 L N 5.154 126.266 121.223 -0.185 0.000 2.313 3 L HA 0.766 5.107 4.340 0.001 0.000 0.283 3 L C -1.472 175.282 176.870 -0.194 0.000 1.013 3 L CA -0.076 54.666 54.840 -0.163 0.000 0.816 3 L CB 1.298 43.255 42.059 -0.169 0.000 1.236 3 L HN 0.573 nan 8.230 nan 0.000 0.419 4 Y N 5.117 125.444 120.300 0.046 0.000 2.334 4 Y HA 0.465 5.016 4.550 0.001 0.000 0.336 4 Y C -0.697 175.231 175.900 0.046 0.000 0.960 4 Y CA -0.289 57.888 58.100 0.127 0.000 1.164 4 Y CB 1.117 39.653 38.460 0.127 0.000 1.155 4 Y HN 0.422 nan 8.280 nan 0.000 0.478 5 F N 4.842 124.970 119.950 0.297 0.000 2.413 5 F HA 0.420 4.947 4.527 0.001 0.000 0.359 5 F C 0.023 175.909 175.800 0.143 0.000 1.122 5 F CA -0.373 57.770 58.000 0.237 0.000 1.160 5 F CB 0.308 39.413 39.000 0.175 0.000 1.146 5 F HN 0.239 nan 8.300 nan 0.000 0.514 6 I N 3.013 123.712 120.570 0.215 0.000 2.389 6 I HA 0.409 4.579 4.170 0.001 0.000 0.288 6 I C 0.542 176.693 176.117 0.057 0.000 0.999 6 I CA -0.702 60.668 61.300 0.116 0.000 1.129 6 I CB 1.642 39.689 38.000 0.077 0.000 1.288 6 I HN 0.629 nan 8.210 nan 0.000 0.444 7 G N 5.581 114.419 108.800 0.064 0.000 2.415 7 G HA2 0.467 4.428 3.960 0.001 0.000 0.269 7 G HA3 0.467 4.428 3.960 0.001 0.000 0.269 7 G C 0.440 175.372 174.900 0.054 0.000 1.209 7 G CA -0.430 44.703 45.100 0.056 0.000 0.835 7 G HN 0.678 nan 8.290 nan 0.000 0.534 8 L N 1.742 122.997 121.223 0.053 0.000 2.607 8 L HA 0.291 4.631 4.340 0.001 0.000 0.228 8 L C 1.643 178.563 176.870 0.084 0.000 1.123 8 L CA 0.627 55.510 54.840 0.072 0.000 0.890 8 L CB -0.716 41.404 42.059 0.101 0.000 1.103 8 L HN 0.979 nan 8.230 nan 0.000 0.468 9 G N 0.140 108.994 108.800 0.089 0.000 2.632 9 G HA2 -0.274 3.686 3.960 0.001 0.000 0.224 9 G HA3 -0.274 3.686 3.960 0.001 0.000 0.224 9 G C 0.255 175.221 174.900 0.110 0.000 1.341 9 G CA -0.117 45.041 45.100 0.096 0.000 0.880 9 G HN 0.029 nan 8.290 nan 0.000 0.566 10 L N -1.939 119.355 121.223 0.118 0.000 2.071 10 L HA 0.206 4.546 4.340 0.001 0.000 0.201 10 L C 2.385 179.380 176.870 0.208 0.000 1.076 10 L CA 1.954 56.880 54.840 0.143 0.000 0.755 10 L CB -0.298 41.832 42.059 0.118 0.000 0.915 10 L HN 0.593 nan 8.230 nan 0.000 0.445 11 Y N -0.140 120.182 120.300 0.036 0.000 2.673 11 Y HA 0.117 4.668 4.550 0.001 0.000 0.278 11 Y C 0.367 176.280 175.900 0.021 0.000 1.127 11 Y CA -0.420 57.694 58.100 0.024 0.000 1.261 11 Y CB 0.476 38.943 38.460 0.013 0.000 1.412 11 Y HN 0.359 nan 8.280 nan 0.000 0.496 12 D N -1.286 119.116 120.400 0.005 0.000 2.687 12 D HA 0.124 4.765 4.640 0.001 0.000 0.264 12 D C 0.663 176.953 176.300 -0.017 0.000 1.091 12 D CA -0.190 53.748 54.000 -0.103 0.000 1.123 12 D CB 0.068 40.820 40.800 -0.081 0.000 1.407 12 D HN 0.041 nan 8.370 nan 0.000 0.591 13 E N 0.128 120.310 120.200 -0.029 0.000 2.409 13 E HA -0.183 4.168 4.350 0.001 0.000 0.198 13 E C 0.870 177.482 176.600 0.020 0.000 1.024 13 E CA 0.747 57.147 56.400 0.001 0.000 0.861 13 E CB -0.230 29.463 29.700 -0.010 0.000 0.788 13 E HN 0.495 nan 8.360 nan 0.000 0.521 14 R N 0.431 120.947 120.500 0.027 0.000 2.334 14 R HA 0.085 4.425 4.340 0.001 0.000 0.216 14 R C 0.415 176.744 176.300 0.047 0.000 0.905 14 R CA 0.301 56.422 56.100 0.035 0.000 1.064 14 R CB 0.326 30.647 30.300 0.035 0.000 1.046 14 R HN 0.069 nan 8.270 nan 0.000 0.508 15 D N 0.860 121.295 120.400 0.059 0.000 2.340 15 D HA 0.014 4.655 4.640 0.001 0.000 0.220 15 D C 0.686 177.024 176.300 0.063 0.000 1.039 15 D CA 0.284 54.325 54.000 0.069 0.000 0.866 15 D CB 0.349 41.203 40.800 0.091 0.000 0.913 15 D HN 0.238 nan 8.370 nan 0.000 0.523 16 I N 1.501 122.103 120.570 0.054 0.000 2.720 16 I HA 0.007 4.177 4.170 0.001 0.000 0.287 16 I C 0.710 176.853 176.117 0.043 0.000 1.090 16 I CA -0.239 61.091 61.300 0.049 0.000 1.384 16 I CB 0.942 38.965 38.000 0.039 0.000 1.420 16 I HN -0.074 nan 8.210 nan 0.000 0.575 17 T N 2.934 117.515 114.554 0.044 0.000 2.874 17 T HA 0.209 4.560 4.350 0.001 0.000 0.281 17 T C 1.182 175.896 174.700 0.022 0.000 0.994 17 T CA -0.811 61.312 62.100 0.039 0.000 1.015 17 T CB 1.606 70.504 68.868 0.051 0.000 1.028 17 T HN 0.420 nan 8.240 nan 0.000 0.523 18 V N 1.517 121.442 119.914 0.018 0.000 2.332 18 V HA -0.160 3.960 4.120 0.001 0.000 0.248 18 V C 2.857 178.948 176.094 -0.006 0.000 1.055 18 V CA 2.273 64.577 62.300 0.006 0.000 1.038 18 V CB -0.935 30.892 31.823 0.007 0.000 0.651 18 V HN 1.030 nan 8.190 nan 0.000 0.450 19 K N 0.165 120.565 120.400 -0.000 0.000 2.032 19 K HA -0.169 4.152 4.320 0.001 0.000 0.209 19 K C 2.195 178.772 176.600 -0.038 0.000 1.048 19 K CA 1.776 58.053 56.287 -0.016 0.000 0.927 19 K CB -0.678 31.826 32.500 0.006 0.000 0.712 19 K HN 0.484 nan 8.250 nan 0.000 0.441 20 G N 1.735 110.527 108.800 -0.013 0.000 2.459 20 G HA2 -0.282 3.679 3.960 0.001 0.000 0.217 20 G HA3 -0.282 3.679 3.960 0.001 0.000 0.217 20 G C 1.423 176.299 174.900 -0.039 0.000 1.183 20 G CA 0.994 46.082 45.100 -0.020 0.000 0.776 20 G HN 0.330 nan 8.290 nan 0.000 0.552 21 L N 0.794 122.004 121.223 -0.023 0.000 2.012 21 L HA -0.033 4.307 4.340 0.001 0.000 0.210 21 L C 2.727 179.569 176.870 -0.047 0.000 1.073 21 L CA 2.300 57.125 54.840 -0.025 0.000 0.748 21 L CB -0.707 41.346 42.059 -0.011 0.000 0.891 21 L HN 0.399 nan 8.230 nan 0.000 0.431 22 E N -0.345 119.823 120.200 -0.054 0.000 2.077 22 E HA -0.242 4.109 4.350 0.001 0.000 0.193 22 E C 2.311 178.846 176.600 -0.107 0.000 0.989 22 E CA 1.736 58.096 56.400 -0.067 0.000 0.800 22 E CB -0.276 29.388 29.700 -0.059 0.000 0.746 22 E HN 0.590 nan 8.360 nan 0.000 0.452 23 I N 1.205 121.678 120.570 -0.161 0.000 2.252 23 I HA -0.230 3.941 4.170 0.001 0.000 0.245 23 I C 2.596 178.580 176.117 -0.222 0.000 1.102 23 I CA 0.829 61.955 61.300 -0.290 0.000 1.385 23 I CB -0.322 37.384 38.000 -0.489 0.000 1.064 23 I HN 0.057 nan 8.210 nan 0.000 0.414 24 A N 0.714 123.454 122.820 -0.134 0.000 1.972 24 A HA -0.219 4.101 4.320 0.001 0.000 0.219 24 A C 2.265 179.815 177.584 -0.055 0.000 1.169 24 A CA 1.546 53.543 52.037 -0.067 0.000 0.635 24 A CB -0.420 18.562 19.000 -0.030 0.000 0.810 24 A HN 0.335 nan 8.150 nan 0.000 0.446 25 K N -0.430 119.933 120.400 -0.062 0.000 2.288 25 K HA -0.050 4.271 4.320 0.001 0.000 0.201 25 K C 1.496 178.062 176.600 -0.056 0.000 1.048 25 K CA 1.219 57.475 56.287 -0.052 0.000 0.956 25 K CB -0.047 32.425 32.500 -0.047 0.000 0.746 25 K HN 0.426 nan 8.250 nan 0.000 0.461 26 K N -0.083 120.277 120.400 -0.066 0.000 2.393 26 K HA 0.095 4.415 4.320 0.001 0.000 0.193 26 K C 0.338 176.921 176.600 -0.029 0.000 1.026 26 K CA -0.116 56.140 56.287 -0.052 0.000 1.064 26 K CB 0.343 32.808 32.500 -0.059 0.000 0.833 26 K HN 0.041 nan 8.250 nan 0.000 0.521 27 C N 2.236 121.523 119.300 -0.022 0.000 2.605 27 C HA 0.076 4.537 4.460 0.001 0.000 0.404 27 C C 1.642 176.604 174.990 -0.047 0.000 1.284 27 C CA -0.692 58.341 59.018 0.025 0.000 2.199 27 C CB 0.470 28.256 27.740 0.076 0.000 2.647 27 C HN 0.486 nan 8.230 nan 0.000 0.604 28 D N -0.087 120.274 120.400 -0.065 0.000 2.194 28 D HA 0.003 4.643 4.640 0.001 0.000 0.204 28 D C -0.302 175.640 176.300 -0.597 0.000 0.964 28 D CA 1.634 55.452 54.000 -0.303 0.000 0.846 28 D CB 0.197 40.841 40.800 -0.259 0.000 0.962 28 D HN 0.625 nan 8.370 nan 0.000 0.490 29 Y N -0.478 119.813 120.300 -0.014 0.000 2.477 29 Y HA 0.416 4.966 4.550 0.001 0.000 0.347 29 Y C -0.345 175.500 175.900 -0.092 0.000 0.981 29 Y CA -0.967 57.073 58.100 -0.100 0.000 1.033 29 Y CB 2.412 40.822 38.460 -0.084 0.000 1.245 29 Y HN -0.412 nan 8.280 nan 0.000 0.455 30 V N 4.053 123.917 119.914 -0.083 0.000 2.525 30 V HA 0.468 4.588 4.120 0.001 0.000 0.299 30 V C -1.017 174.983 176.094 -0.158 0.000 1.034 30 V CA -1.050 61.234 62.300 -0.026 0.000 0.863 30 V CB 1.128 32.949 31.823 -0.005 0.000 0.999 30 V HN 0.530 nan 8.190 nan 0.000 0.423 31 F N 2.296 122.330 119.950 0.140 0.000 2.541 31 F HA 0.938 5.465 4.527 0.001 0.000 0.331 31 F C 0.490 176.347 175.800 0.095 0.000 1.057 31 F CA -0.524 57.573 58.000 0.162 0.000 0.975 31 F CB 2.098 41.245 39.000 0.245 0.000 1.246 31 F HN 0.623 nan 8.300 nan 0.000 0.484 32 A N 1.181 124.136 122.820 0.225 0.000 2.606 32 A HA 0.786 5.106 4.320 0.001 0.000 0.293 32 A C -1.708 175.740 177.584 -0.227 0.000 1.082 32 A CA -0.795 51.133 52.037 -0.181 0.000 0.685 32 A CB 1.832 20.692 19.000 -0.233 0.000 1.284 32 A HN 0.741 nan 8.150 nan 0.000 0.408 33 E N -0.619 119.206 120.200 -0.624 0.000 2.292 33 E HA 0.722 5.072 4.350 0.001 0.000 0.272 33 E C -1.661 174.464 176.600 -0.792 0.000 0.881 33 E CA -0.509 55.665 56.400 -0.377 0.000 0.754 33 E CB 1.232 30.879 29.700 -0.088 0.000 1.201 33 E HN 0.308 nan 8.360 nan 0.000 0.425 34 F N 2.286 122.260 119.950 0.040 0.000 2.749 34 F HA 0.242 4.769 4.527 0.001 0.000 0.380 34 F C -0.252 175.583 175.800 0.059 0.000 1.365 34 F CA -0.720 57.284 58.000 0.007 0.000 1.186 34 F CB 0.195 39.222 39.000 0.044 0.000 1.080 34 F HN 0.623 nan 8.300 nan 0.000 0.513 35 Y N -2.570 117.824 120.300 0.156 0.000 2.462 35 Y HA 0.174 4.724 4.550 0.001 0.000 0.253 35 Y C 1.926 177.879 175.900 0.088 0.000 1.095 35 Y CA 0.604 58.773 58.100 0.116 0.000 1.283 35 Y CB -1.012 37.508 38.460 0.100 0.000 1.138 35 Y HN 0.054 nan 8.280 nan 0.000 0.522 36 T N -2.499 111.874 114.554 -0.301 0.000 3.014 36 T HA 0.234 4.585 4.350 0.001 0.000 0.263 36 T C 0.702 175.391 174.700 -0.020 0.000 1.078 36 T CA 0.677 62.679 62.100 -0.165 0.000 1.135 36 T CB -0.236 68.432 68.868 -0.333 0.000 0.895 36 T HN 0.275 nan 8.240 nan 0.000 0.480 37 S N -1.175 114.543 115.700 0.030 0.000 2.597 37 S HA 0.578 5.048 4.470 0.001 0.000 0.274 37 S C -1.675 173.052 174.600 0.212 0.000 1.132 37 S CA -1.035 57.244 58.200 0.132 0.000 0.835 37 S CB 0.598 63.874 63.200 0.127 0.000 1.092 37 S HN 0.346 nan 8.310 nan 0.000 0.457 41 G N -0.409 107.782 108.800 -1.015 0.000 3.284 41 G HA2 0.453 4.413 3.960 0.001 0.000 0.236 41 G HA3 0.453 4.413 3.960 0.001 0.000 0.236 41 G C 0.256 174.838 174.900 -0.529 0.000 1.158 41 G CA 1.283 45.635 45.100 -1.248 0.000 0.774 41 G HN 0.736 nan 8.290 nan 0.000 0.545 42 T N -0.960 113.383 114.554 -0.351 0.000 2.648 42 T HA 0.615 4.965 4.350 0.001 0.000 0.304 42 T C -1.004 173.584 174.700 -0.187 0.000 1.312 42 T CA 0.344 62.315 62.100 -0.215 0.000 1.023 42 T CB 1.363 70.126 68.868 -0.175 0.000 1.612 42 T HN 0.328 nan 8.240 nan 0.000 0.487 43 T N -0.053 114.408 114.554 -0.155 0.000 2.883 43 T HA 0.546 4.896 4.350 0.001 0.000 0.296 43 T C 0.851 175.454 174.700 -0.162 0.000 1.117 43 T CA -0.575 61.428 62.100 -0.161 0.000 1.006 43 T CB 1.216 70.022 68.868 -0.104 0.000 1.191 43 T HN 0.447 nan 8.240 nan 0.000 0.508 44 L N 1.817 122.932 121.223 -0.179 0.000 2.079 44 L HA 0.202 4.542 4.340 0.001 0.000 0.210 44 L C 2.466 179.313 176.870 -0.039 0.000 1.081 44 L CA 2.725 57.498 54.840 -0.110 0.000 0.752 44 L CB -1.261 40.760 42.059 -0.065 0.000 0.896 44 L HN 0.991 nan 8.230 nan 0.000 0.433 45 G N -0.804 107.971 108.800 -0.043 0.000 2.440 45 G HA2 -0.262 3.699 3.960 0.001 0.000 0.218 45 G HA3 -0.262 3.699 3.960 0.001 0.000 0.218 45 G C 1.749 176.635 174.900 -0.024 0.000 1.154 45 G CA 0.792 45.877 45.100 -0.025 0.000 0.767 45 G HN 0.414 nan 8.290 nan 0.000 0.552 46 R N -0.227 120.251 120.500 -0.037 0.000 2.092 46 R HA 0.115 4.456 4.340 0.001 0.000 0.231 46 R C 2.567 178.856 176.300 -0.019 0.000 1.119 46 R CA 0.878 56.959 56.100 -0.032 0.000 0.970 46 R CB -0.329 29.944 30.300 -0.047 0.000 0.864 46 R HN 0.387 nan 8.270 nan 0.000 0.440 47 I N 0.852 121.413 120.570 -0.016 0.000 2.252 47 I HA -0.270 3.901 4.170 0.001 0.000 0.245 47 I C 2.441 178.570 176.117 0.020 0.000 1.102 47 I CA 1.343 62.652 61.300 0.014 0.000 1.385 47 I CB -0.275 37.757 38.000 0.052 0.000 1.064 47 I HN 0.216 nan 8.210 nan 0.000 0.414 48 Q N 0.622 120.432 119.800 0.017 0.000 2.050 48 Q HA -0.277 4.063 4.340 0.001 0.000 0.202 48 Q C 2.211 178.211 176.000 0.000 0.000 0.980 48 Q CA 1.651 57.461 55.803 0.013 0.000 0.840 48 Q CB -0.118 28.627 28.738 0.011 0.000 0.898 48 Q HN 0.189 nan 8.270 nan 0.000 0.424 49 K N 1.061 121.459 120.400 -0.004 0.000 2.063 49 K HA -0.181 4.140 4.320 0.001 0.000 0.208 49 K C 1.780 178.375 176.600 -0.007 0.000 1.048 49 K CA 1.040 57.323 56.287 -0.008 0.000 0.928 49 K CB -0.518 31.976 32.500 -0.010 0.000 0.713 49 K HN 0.153 nan 8.250 nan 0.000 0.442 50 L N 0.385 121.606 121.223 -0.004 0.000 2.056 50 L HA 0.032 4.372 4.340 0.001 0.000 0.207 50 L C 2.030 178.897 176.870 -0.004 0.000 1.078 50 L CA 1.616 56.454 54.840 -0.003 0.000 0.749 50 L CB -0.210 41.850 42.059 0.001 0.000 0.901 50 L HN 0.261 nan 8.230 nan 0.000 0.433 51 I N -0.373 120.196 120.570 -0.002 0.000 2.617 51 I HA 0.017 4.188 4.170 0.001 0.000 0.256 51 I C 1.446 177.554 176.117 -0.016 0.000 1.167 51 I CA 0.761 62.057 61.300 -0.007 0.000 1.469 51 I CB -0.691 37.309 38.000 -0.000 0.000 1.098 51 I HN 0.517 nan 8.210 nan 0.000 0.436 52 G N 2.413 111.204 108.800 -0.015 0.000 2.225 52 G HA2 -0.261 3.699 3.960 0.001 0.000 0.264 52 G HA3 -0.261 3.699 3.960 0.001 0.000 0.264 52 G C -0.070 174.812 174.900 -0.029 0.000 1.060 52 G CA 0.063 45.150 45.100 -0.021 0.000 0.833 52 G HN 0.438 nan 8.290 nan 0.000 0.498 53 K N -0.892 119.492 120.400 -0.027 0.000 2.568 53 K HA 0.366 4.687 4.320 0.001 0.000 0.273 53 K C -0.566 176.016 176.600 -0.030 0.000 0.951 53 K CA -0.944 55.320 56.287 -0.039 0.000 0.854 53 K CB 2.115 34.586 32.500 -0.049 0.000 1.424 53 K HN 0.184 nan 8.250 nan 0.000 0.427 54 E N 2.353 122.529 120.200 -0.039 0.000 2.316 54 E HA 0.204 4.554 4.350 0.001 0.000 0.275 54 E C -0.911 175.669 176.600 -0.034 0.000 1.029 54 E CA -0.217 56.167 56.400 -0.027 0.000 0.871 54 E CB 0.616 30.299 29.700 -0.029 0.000 1.022 54 E HN 0.310 nan 8.360 nan 0.000 0.418 55 I N 4.760 125.327 120.570 -0.005 0.000 2.339 55 I HA 0.283 4.453 4.170 0.001 0.000 0.290 55 I C 0.172 176.298 176.117 0.015 0.000 0.994 55 I CA -0.670 60.633 61.300 0.004 0.000 1.191 55 I CB 1.464 39.507 38.000 0.071 0.000 1.343 55 I HN 0.417 nan 8.210 nan 0.000 0.458 56 R N 6.078 126.547 120.500 -0.052 0.000 2.221 56 R HA 0.489 4.830 4.340 0.001 0.000 0.327 56 R C -1.202 175.197 176.300 0.164 0.000 1.033 56 R CA -0.447 55.662 56.100 0.015 0.000 0.887 56 R CB 1.076 31.318 30.300 -0.097 0.000 1.057 56 R HN 0.439 nan 8.270 nan 0.000 0.455 57 V N 6.865 126.893 119.914 0.191 0.000 2.498 57 V HA 0.269 4.389 4.120 0.001 0.000 0.279 57 V C 0.234 176.479 176.094 0.253 0.000 1.048 57 V CA -0.465 61.978 62.300 0.238 0.000 0.967 57 V CB 1.315 33.294 31.823 0.260 0.000 0.988 57 V HN 0.661 nan 8.190 nan 0.000 0.473 58 L N 4.476 125.870 121.223 0.285 0.000 2.334 58 L HA 0.572 4.913 4.340 0.001 0.000 0.276 58 L C 0.586 177.626 176.870 0.283 0.000 1.014 58 L CA -0.330 54.676 54.840 0.276 0.000 0.815 58 L CB 2.126 44.378 42.059 0.321 0.000 1.268 58 L HN 0.787 nan 8.230 nan 0.000 0.428 59 S N 1.822 117.630 115.700 0.180 0.000 2.655 59 S HA 0.267 4.738 4.470 0.001 0.000 0.265 59 S C 1.001 175.544 174.600 -0.095 0.000 1.240 59 S CA -0.566 57.692 58.200 0.096 0.000 0.986 59 S CB 1.358 64.573 63.200 0.025 0.000 0.985 59 S HN 0.756 nan 8.310 nan 0.000 0.562 60 R N 0.451 120.631 120.500 -0.534 0.000 2.091 60 R HA -0.159 4.181 4.340 0.001 0.000 0.238 60 R C 2.229 178.304 176.300 -0.375 0.000 1.136 60 R CA 1.901 57.368 56.100 -1.055 0.000 0.959 60 R CB -0.524 29.176 30.300 -1.001 0.000 0.856 60 R HN 0.929 nan 8.270 nan 0.000 0.437 61 E N 0.118 120.194 120.200 -0.208 0.000 2.072 61 E HA -0.199 4.152 4.350 0.001 0.000 0.191 61 E C 1.248 177.817 176.600 -0.051 0.000 0.985 61 E CA 1.570 57.907 56.400 -0.103 0.000 0.801 61 E CB -0.001 29.657 29.700 -0.070 0.000 0.750 61 E HN 0.348 nan 8.360 nan 0.000 0.452 62 D N 0.154 120.540 120.400 -0.022 0.000 2.116 62 D HA -0.176 4.464 4.640 0.001 0.000 0.193 62 D C 2.043 178.366 176.300 0.039 0.000 0.998 62 D CA 1.406 55.416 54.000 0.016 0.000 0.836 62 D CB -0.297 40.538 40.800 0.059 0.000 0.951 62 D HN 0.127 nan 8.370 nan 0.000 0.449 63 V N 1.206 121.167 119.914 0.079 0.000 2.221 63 V HA -0.199 3.921 4.120 0.001 0.000 0.242 63 V C 2.360 178.480 176.094 0.043 0.000 1.041 63 V CA 1.691 64.065 62.300 0.123 0.000 0.995 63 V CB -0.576 31.383 31.823 0.227 0.000 0.635 63 V HN 0.168 nan 8.190 nan 0.000 0.448 64 E N -0.236 119.966 120.200 0.003 0.000 2.130 64 E HA -0.264 4.086 4.350 0.001 0.000 0.196 64 E C 2.000 178.593 176.600 -0.012 0.000 0.998 64 E CA 1.683 58.075 56.400 -0.014 0.000 0.806 64 E CB -0.128 29.553 29.700 -0.032 0.000 0.738 64 E HN 0.435 nan 8.360 nan 0.000 0.459 65 L N 0.143 121.359 121.223 -0.013 0.000 2.316 65 L HA 0.131 4.471 4.340 0.001 0.000 0.207 65 L C 0.850 177.718 176.870 -0.003 0.000 1.070 65 L CA 1.127 55.960 54.840 -0.012 0.000 0.820 65 L CB 0.484 42.529 42.059 -0.023 0.000 0.992 65 L HN -0.105 nan 8.230 nan 0.000 0.466 66 N N -1.193 117.508 118.700 0.002 0.000 2.282 66 N HA 0.037 4.778 4.740 0.001 0.000 0.240 66 N C 1.055 176.545 175.510 -0.033 0.000 1.182 66 N CA -0.025 53.013 53.050 -0.019 0.000 0.874 66 N CB 0.216 38.679 38.487 -0.040 0.000 1.126 66 N HN 0.190 nan 8.380 nan 0.000 0.516 67 F N 3.371 123.221 119.950 -0.167 0.000 2.115 67 F HA -0.232 4.296 4.527 0.001 0.000 0.300 67 F C 2.304 177.957 175.800 -0.244 0.000 1.092 67 F CA 1.733 59.582 58.000 -0.252 0.000 1.245 67 F CB 0.253 39.101 39.000 -0.253 0.000 0.995 67 F HN 0.131 nan 8.300 nan 0.000 0.481 68 E N -0.796 119.355 120.200 -0.083 0.000 2.418 68 E HA -0.144 4.206 4.350 0.001 0.000 0.197 68 E C 0.947 177.432 176.600 -0.192 0.000 1.026 68 E CA 0.928 57.234 56.400 -0.156 0.000 0.862 68 E CB -0.625 29.048 29.700 -0.046 0.000 0.799 68 E HN 0.458 nan 8.360 nan 0.000 0.518 69 N N 0.168 118.760 118.700 -0.181 0.000 2.322 69 N HA 0.217 4.958 4.740 0.001 0.000 0.181 69 N C 1.672 177.065 175.510 -0.195 0.000 1.088 69 N CA 0.247 53.205 53.050 -0.154 0.000 0.885 69 N CB 0.552 38.980 38.487 -0.098 0.000 1.013 69 N HN 0.261 nan 8.380 nan 0.000 0.472 70 I N -0.776 119.618 120.570 -0.293 0.000 3.194 70 I HA 0.041 4.212 4.170 0.001 0.000 0.271 70 I C 1.660 177.446 176.117 -0.552 0.000 1.150 70 I CA 0.366 61.469 61.300 -0.329 0.000 1.440 70 I CB 0.257 38.077 38.000 -0.300 0.000 1.276 70 I HN -0.201 nan 8.210 nan 0.000 0.457 71 V N 1.109 120.486 119.914 -0.896 0.000 2.436 71 V HA -0.044 4.076 4.120 0.001 0.000 0.240 71 V C 2.294 177.967 176.094 -0.701 0.000 1.040 71 V CA 0.937 62.562 62.300 -1.126 0.000 1.052 71 V CB -0.333 30.456 31.823 -1.723 0.000 0.707 71 V HN 0.261 nan 8.190 nan 0.000 0.469 72 L N 0.241 121.050 121.223 -0.691 0.000 2.042 72 L HA -0.138 4.203 4.340 0.001 0.000 0.210 72 L C -0.009 176.713 176.870 -0.247 0.000 1.076 72 L CA 1.818 56.419 54.840 -0.399 0.000 0.749 72 L CB -2.110 39.766 42.059 -0.306 0.000 0.893 72 L HN 0.358 nan 8.230 nan 0.000 0.432 73 P HA -0.189 nan 4.420 nan 0.000 0.216 73 P C 1.956 179.174 177.300 -0.138 0.000 1.153 73 P CA 1.427 64.433 63.100 -0.157 0.000 0.858 73 P CB 0.069 31.678 31.700 -0.152 0.000 0.789 74 L N -1.441 119.678 121.223 -0.173 0.000 2.156 74 L HA -0.057 4.283 4.340 0.001 0.000 0.208 74 L C 2.259 179.102 176.870 -0.045 0.000 1.095 74 L CA 1.099 55.848 54.840 -0.152 0.000 0.770 74 L CB -0.896 41.002 42.059 -0.268 0.000 0.914 74 L HN -0.062 nan 8.230 nan 0.000 0.439 75 A N -0.981 121.793 122.820 -0.076 0.000 2.209 75 A HA -0.089 4.231 4.320 0.001 0.000 0.212 75 A C 2.193 179.760 177.584 -0.029 0.000 1.158 75 A CA 0.815 52.829 52.037 -0.038 0.000 0.742 75 A CB -0.173 18.763 19.000 -0.105 0.000 0.790 75 A HN 0.088 nan 8.150 nan 0.000 0.472 76 K N -0.282 120.094 120.400 -0.040 0.000 2.116 76 K HA -0.032 4.288 4.320 0.001 0.000 0.203 76 K C 1.278 177.879 176.600 0.002 0.000 1.052 76 K CA 1.383 57.654 56.287 -0.026 0.000 0.952 76 K CB 0.097 32.574 32.500 -0.039 0.000 0.729 76 K HN 0.477 nan 8.250 nan 0.000 0.446 77 E N 0.045 120.256 120.200 0.019 0.000 2.562 77 E HA 0.143 4.493 4.350 0.001 0.000 0.214 77 E C -0.600 176.043 176.600 0.073 0.000 0.979 77 E CA -0.109 56.315 56.400 0.040 0.000 1.002 77 E CB 0.517 30.239 29.700 0.038 0.000 1.048 77 E HN 0.179 nan 8.360 nan 0.000 0.488 78 N N -0.253 118.507 118.700 0.098 0.000 2.774 78 N HA 0.199 4.940 4.740 0.001 0.000 0.264 78 N C -1.345 174.247 175.510 0.136 0.000 1.415 78 N CA -0.708 52.426 53.050 0.139 0.000 0.815 78 N CB 1.165 39.807 38.487 0.257 0.000 1.514 78 N HN -0.121 nan 8.380 nan 0.000 0.523 79 D N 1.236 121.726 120.400 0.150 0.000 2.295 79 D HA 0.347 4.987 4.640 0.001 0.000 0.248 79 D C -0.497 175.939 176.300 0.227 0.000 1.154 79 D CA 0.065 54.179 54.000 0.190 0.000 0.857 79 D CB 1.669 42.604 40.800 0.226 0.000 1.117 79 D HN 0.072 nan 8.370 nan 0.000 0.468 80 V N 1.240 121.292 119.914 0.230 0.000 2.769 80 V HA 0.752 4.873 4.120 0.001 0.000 0.312 80 V C 0.010 176.271 176.094 0.278 0.000 1.061 80 V CA -0.908 61.550 62.300 0.263 0.000 0.931 80 V CB 1.926 33.880 31.823 0.219 0.000 1.010 80 V HN 0.645 nan 8.190 nan 0.000 0.433 81 A N 3.512 126.505 122.820 0.288 0.000 2.350 81 A HA 0.859 5.180 4.320 0.001 0.000 0.324 81 A C -1.273 176.505 177.584 0.324 0.000 1.118 81 A CA -0.443 51.752 52.037 0.263 0.000 0.783 81 A CB 1.093 20.199 19.000 0.177 0.000 1.236 81 A HN 0.881 nan 8.150 nan 0.000 0.457 82 F N 3.628 123.600 119.950 0.037 0.000 2.500 82 F HA 0.570 5.098 4.527 0.001 0.000 0.349 82 F C -1.027 174.796 175.800 0.038 0.000 1.127 82 F CA -0.816 57.197 58.000 0.021 0.000 0.998 82 F CB 0.765 39.663 39.000 -0.170 0.000 1.237 82 F HN 0.456 nan 8.300 nan 0.000 0.439 83 L N 5.499 126.546 121.223 -0.293 0.000 2.312 83 L HA 0.611 4.952 4.340 0.001 0.000 0.281 83 L C 0.025 176.538 176.870 -0.595 0.000 1.070 83 L CA -0.525 54.124 54.840 -0.318 0.000 0.805 83 L CB 1.591 43.563 42.059 -0.145 0.000 1.174 83 L HN 0.647 nan 8.230 nan 0.000 0.434 84 T N 0.311 114.636 114.554 -0.382 0.000 2.900 84 T HA 0.554 4.905 4.350 0.001 0.000 0.303 84 T C -2.892 171.736 174.700 -0.120 0.000 1.142 84 T CA -2.238 59.655 62.100 -0.346 0.000 1.007 84 T CB 2.241 70.971 68.868 -0.231 0.000 1.156 84 T HN 0.153 nan 8.240 nan 0.000 0.490 85 P HA 0.462 nan 4.420 nan 0.000 0.272 85 P C 1.108 178.443 177.300 0.059 0.000 1.223 85 P CA 1.412 64.553 63.100 0.068 0.000 0.784 85 P CB 0.257 32.030 31.700 0.123 0.000 0.923 86 G N 2.087 110.941 108.800 0.091 0.000 2.528 86 G HA2 -0.209 3.751 3.960 0.001 0.000 0.262 86 G HA3 -0.209 3.751 3.960 0.001 0.000 0.262 86 G C -0.695 174.266 174.900 0.101 0.000 1.200 86 G CA 0.016 45.176 45.100 0.101 0.000 0.951 86 G HN 0.631 nan 8.290 nan 0.000 0.566 87 D N 2.357 122.828 120.400 0.117 0.000 2.193 87 D HA 0.598 5.239 4.640 0.001 0.000 0.244 87 D C -1.656 174.717 176.300 0.120 0.000 1.064 87 D CA -1.414 52.672 54.000 0.143 0.000 0.845 87 D CB 1.436 42.341 40.800 0.175 0.000 1.148 87 D HN 0.299 nan 8.370 nan 0.000 0.464 88 P HA 0.087 nan 4.420 nan 0.000 0.269 88 P C 0.324 177.672 177.300 0.080 0.000 1.209 88 P CA -0.328 62.846 63.100 0.122 0.000 0.776 88 P CB 1.079 32.865 31.700 0.143 0.000 0.876 89 L N 0.601 121.874 121.223 0.083 0.000 5.081 89 L HA -0.230 4.110 4.340 0.001 0.000 0.423 89 L C 1.750 178.604 176.870 -0.027 0.000 1.019 89 L CA 0.726 55.570 54.840 0.006 0.000 1.223 89 L CB -2.211 39.809 42.059 -0.064 0.000 1.940 89 L HN 0.153 nan 8.230 nan 0.000 0.675 90 V N -0.758 119.142 119.914 -0.024 0.000 2.407 90 V HA 0.091 4.211 4.120 0.001 0.000 0.245 90 V C 1.752 177.772 176.094 -0.123 0.000 1.041 90 V CA 1.191 63.453 62.300 -0.064 0.000 1.040 90 V CB -0.234 31.599 31.823 0.018 0.000 0.671 90 V HN 0.529 nan 8.190 nan 0.000 0.455 91 A N 0.366 123.059 122.820 -0.211 0.000 2.548 91 A HA 0.124 4.444 4.320 0.001 0.000 0.247 91 A C 1.646 179.083 177.584 -0.245 0.000 1.067 91 A CA 0.734 52.565 52.037 -0.344 0.000 0.757 91 A CB -0.042 18.491 19.000 -0.779 0.000 0.996 91 A HN 0.443 nan 8.150 nan 0.000 0.504 92 T N 1.995 116.452 114.554 -0.161 0.000 2.680 92 T HA -0.242 4.108 4.350 0.001 0.000 0.268 92 T C 2.001 176.673 174.700 -0.047 0.000 1.033 92 T CA 2.606 64.653 62.100 -0.088 0.000 1.152 92 T CB -0.492 68.340 68.868 -0.059 0.000 0.859 92 T HN 1.038 nan 8.240 nan 0.000 0.452 93 T N -0.901 113.643 114.554 -0.016 0.000 3.067 93 T HA -0.014 4.336 4.350 0.001 0.000 0.261 93 T C 1.598 176.380 174.700 0.137 0.000 1.110 93 T CA 0.580 62.717 62.100 0.061 0.000 1.113 93 T CB -0.329 68.605 68.868 0.110 0.000 0.917 93 T HN 0.354 nan 8.240 nan 0.000 0.499 94 H N 2.035 121.071 119.070 -0.057 0.000 2.387 94 H HA 0.319 4.875 4.556 0.001 0.000 0.299 94 H C 2.630 177.832 175.328 -0.210 0.000 1.090 94 H CA 0.900 56.889 56.048 -0.098 0.000 1.332 94 H CB -0.931 28.806 29.762 -0.042 0.000 1.386 94 H HN 0.556 nan 8.280 nan 0.000 0.516 95 A N 0.982 123.767 122.820 -0.059 0.000 1.908 95 A HA -0.221 4.099 4.320 0.001 0.000 0.218 95 A C 2.320 179.807 177.584 -0.162 0.000 1.181 95 A CA 1.772 53.719 52.037 -0.150 0.000 0.627 95 A CB -0.377 18.563 19.000 -0.101 0.000 0.818 95 A HN 0.417 nan 8.150 nan 0.000 0.445 96 E N 0.283 120.417 120.200 -0.110 0.000 2.209 96 E HA -0.186 4.165 4.350 0.001 0.000 0.196 96 E C 1.864 178.382 176.600 -0.137 0.000 0.993 96 E CA 1.073 57.413 56.400 -0.100 0.000 0.819 96 E CB -0.279 29.380 29.700 -0.068 0.000 0.745 96 E HN 0.701 nan 8.360 nan 0.000 0.477 97 L N -0.048 121.041 121.223 -0.223 0.000 2.131 97 L HA -0.155 4.185 4.340 0.001 0.000 0.210 97 L C 2.737 179.554 176.870 -0.088 0.000 1.092 97 L CA 1.039 55.696 54.840 -0.304 0.000 0.759 97 L CB -0.352 41.344 42.059 -0.605 0.000 0.903 97 L HN 0.031 nan 8.230 nan 0.000 0.435 98 R N 0.031 120.429 120.500 -0.169 0.000 2.115 98 R HA -0.063 4.278 4.340 0.001 0.000 0.230 98 R C 2.235 178.517 176.300 -0.031 0.000 1.111 98 R CA 1.054 57.104 56.100 -0.083 0.000 0.976 98 R CB -0.242 29.932 30.300 -0.209 0.000 0.870 98 R HN 0.375 nan 8.270 nan 0.000 0.445 99 I N 0.496 121.034 120.570 -0.054 0.000 2.252 99 I HA -0.252 3.918 4.170 0.001 0.000 0.245 99 I C 2.378 178.492 176.117 -0.006 0.000 1.102 99 I CA 1.292 62.571 61.300 -0.034 0.000 1.385 99 I CB -0.262 37.713 38.000 -0.041 0.000 1.064 99 I HN 0.108 nan 8.210 nan 0.000 0.414 100 R N 0.948 121.454 120.500 0.011 0.000 2.081 100 R HA -0.145 4.196 4.340 0.001 0.000 0.235 100 R C 2.486 178.826 176.300 0.068 0.000 1.131 100 R CA 1.508 57.638 56.100 0.049 0.000 0.960 100 R CB -0.540 29.822 30.300 0.103 0.000 0.856 100 R HN 0.375 nan 8.270 nan 0.000 0.436 101 A N 1.761 124.646 122.820 0.108 0.000 1.865 101 A HA -0.235 4.085 4.320 0.001 0.000 0.217 101 A C 2.118 179.713 177.584 0.018 0.000 1.191 101 A CA 1.617 53.705 52.037 0.084 0.000 0.623 101 A CB -0.474 18.613 19.000 0.145 0.000 0.826 101 A HN 0.245 nan 8.150 nan 0.000 0.444 102 K N -0.835 119.568 120.400 0.005 0.000 2.020 102 K HA -0.226 4.094 4.320 0.001 0.000 0.212 102 K C 2.212 178.803 176.600 -0.015 0.000 1.050 102 K CA 1.532 57.808 56.287 -0.018 0.000 0.929 102 K CB -0.211 32.273 32.500 -0.026 0.000 0.714 102 K HN 0.248 nan 8.250 nan 0.000 0.443 103 R N -0.139 120.355 120.500 -0.010 0.000 2.154 103 R HA -0.147 4.194 4.340 0.001 0.000 0.248 103 R C 1.924 178.215 176.300 -0.015 0.000 1.155 103 R CA 1.414 57.507 56.100 -0.012 0.000 0.979 103 R CB -0.672 29.623 30.300 -0.008 0.000 0.869 103 R HN 0.345 nan 8.270 nan 0.000 0.452 104 A N -0.415 122.396 122.820 -0.016 0.000 2.275 104 A HA 0.332 4.652 4.320 0.001 0.000 0.212 104 A C 1.199 178.765 177.584 -0.030 0.000 1.201 104 A CA 0.662 52.683 52.037 -0.028 0.000 0.843 104 A CB 0.067 19.043 19.000 -0.040 0.000 0.873 104 A HN 0.383 nan 8.150 nan 0.000 0.492 105 G N -1.100 107.685 108.800 -0.025 0.000 2.160 105 G HA2 -0.164 3.797 3.960 0.001 0.000 0.244 105 G HA3 -0.164 3.797 3.960 0.001 0.000 0.244 105 G C -0.020 174.862 174.900 -0.029 0.000 1.022 105 G CA 0.242 45.327 45.100 -0.025 0.000 0.741 105 G HN 0.821 nan 8.290 nan 0.000 0.508 106 V N 0.296 120.190 119.914 -0.034 0.000 2.513 106 V HA 0.456 4.576 4.120 0.001 0.000 0.299 106 V C 0.550 176.610 176.094 -0.057 0.000 1.035 106 V CA -0.883 61.392 62.300 -0.042 0.000 0.889 106 V CB 1.809 33.602 31.823 -0.050 0.000 0.988 106 V HN 0.402 nan 8.190 nan 0.000 0.440 107 E N 2.254 122.409 120.200 -0.076 0.000 2.343 107 E HA 0.524 4.874 4.350 0.001 0.000 0.269 107 E C -0.288 176.174 176.600 -0.230 0.000 1.047 107 E CA -0.163 56.140 56.400 -0.162 0.000 0.874 107 E CB 1.471 31.106 29.700 -0.109 0.000 1.033 107 E HN 0.810 nan 8.360 nan 0.000 0.409 108 S N 1.897 117.366 115.700 -0.384 0.000 2.541 108 S HA 0.573 5.043 4.470 0.001 0.000 0.280 108 S C -1.341 172.948 174.600 -0.519 0.000 1.112 108 S CA -0.824 57.236 58.200 -0.234 0.000 0.925 108 S CB 0.732 64.025 63.200 0.155 0.000 1.067 108 S HN 0.414 nan 8.310 nan 0.000 0.479 109 Y N 0.303 120.647 120.300 0.074 0.000 2.499 109 Y HA 0.646 5.196 4.550 0.001 0.000 0.347 109 Y C -0.499 175.552 175.900 0.252 0.000 0.987 109 Y CA -1.130 57.049 58.100 0.133 0.000 1.044 109 Y CB 2.251 40.792 38.460 0.135 0.000 1.245 109 Y HN 0.607 nan 8.280 nan 0.000 0.461 110 V N 4.442 124.525 119.914 0.280 0.000 2.384 110 V HA 0.374 4.494 4.120 0.001 0.000 0.287 110 V C -0.763 175.318 176.094 -0.023 0.000 1.020 110 V CA -0.622 61.742 62.300 0.108 0.000 0.850 110 V CB 1.105 32.861 31.823 -0.112 0.000 0.987 110 V HN 0.460 nan 8.190 nan 0.000 0.436 111 I N 5.361 125.942 120.570 0.018 0.000 2.328 111 I HA 0.389 4.560 4.170 0.001 0.000 0.287 111 I C 0.539 176.617 176.117 -0.065 0.000 1.012 111 I CA -0.202 61.100 61.300 0.003 0.000 1.195 111 I CB 0.571 38.615 38.000 0.072 0.000 1.350 111 I HN 0.541 nan 8.210 nan 0.000 0.464 112 H N 4.355 123.487 119.070 0.104 0.000 2.660 112 H HA 0.779 5.336 4.556 0.001 0.000 0.374 112 H C -0.028 175.342 175.328 0.070 0.000 1.291 112 H CA -0.362 55.735 56.048 0.082 0.000 1.437 112 H CB 1.238 31.039 29.762 0.066 0.000 1.509 112 H HN 0.667 nan 8.280 nan 0.000 0.614 113 A N 1.287 124.233 122.820 0.211 0.000 2.599 113 A HA 0.463 4.784 4.320 0.001 0.000 0.290 113 A C -2.787 174.870 177.584 0.122 0.000 1.101 113 A CA -1.615 50.503 52.037 0.135 0.000 0.674 113 A CB 0.907 19.971 19.000 0.106 0.000 1.277 113 A HN 0.368 nan 8.150 nan 0.000 0.419 114 P HA 0.256 nan 4.420 nan 0.000 0.266 114 P C -0.336 177.022 177.300 0.097 0.000 1.195 114 P CA 0.421 63.571 63.100 0.082 0.000 0.768 114 P CB 0.881 32.622 31.700 0.069 0.000 0.838 115 S N 2.177 117.936 115.700 0.099 0.000 2.566 115 S HA 0.339 4.809 4.470 0.001 0.000 0.298 115 S C 0.944 175.609 174.600 0.108 0.000 1.083 115 S CA -0.687 57.594 58.200 0.134 0.000 0.978 115 S CB 0.545 63.855 63.200 0.183 0.000 1.073 115 S HN 0.311 nan 8.310 nan 0.000 0.491 116 I N 3.860 124.494 120.570 0.108 0.000 2.361 116 I HA -0.043 4.127 4.170 0.001 0.000 0.251 116 I C 1.382 177.446 176.117 -0.088 0.000 1.133 116 I CA 1.720 63.013 61.300 -0.011 0.000 1.413 116 I CB -0.499 37.480 38.000 -0.035 0.000 1.073 116 I HN 0.867 nan 8.210 nan 0.000 0.424 117 Y N 0.403 120.705 120.300 0.003 0.000 2.241 117 Y HA -0.291 4.260 4.550 0.001 0.000 0.286 117 Y C 2.761 178.566 175.900 -0.158 0.000 1.166 117 Y CA 1.910 59.969 58.100 -0.068 0.000 1.203 117 Y CB -0.423 38.042 38.460 0.007 0.000 0.977 117 Y HN 0.409 nan 8.280 nan 0.000 0.529 118 S N -1.747 113.982 115.700 0.049 0.000 2.499 118 S HA 0.173 4.643 4.470 0.001 0.000 0.225 118 S C 2.064 176.634 174.600 -0.051 0.000 1.050 118 S CA 0.177 58.369 58.200 -0.013 0.000 0.928 118 S CB -0.350 62.862 63.200 0.019 0.000 0.803 118 S HN 0.258 nan 8.310 nan 0.000 0.506 119 A N 2.389 125.183 122.820 -0.044 0.000 2.070 119 A HA 0.062 4.382 4.320 0.001 0.000 0.220 119 A C 2.273 179.799 177.584 -0.097 0.000 1.159 119 A CA 1.468 53.474 52.037 -0.052 0.000 0.656 119 A CB -1.176 17.804 19.000 -0.033 0.000 0.800 119 A HN 1.011 nan 8.150 nan 0.000 0.453 120 V N -2.082 117.731 119.914 -0.168 0.000 3.186 120 V HA -0.013 4.107 4.120 0.001 0.000 0.270 120 V C 2.026 178.037 176.094 -0.138 0.000 1.149 120 V CA 1.369 63.551 62.300 -0.196 0.000 1.160 120 V CB -1.726 29.891 31.823 -0.344 0.000 0.758 120 V HN 0.385 nan 8.190 nan 0.000 0.516 121 G N 0.309 109.040 108.800 -0.115 0.000 2.498 121 G HA2 -0.179 3.782 3.960 0.001 0.000 0.219 121 G HA3 -0.179 3.782 3.960 0.001 0.000 0.219 121 G C 1.408 176.248 174.900 -0.100 0.000 1.119 121 G CA 0.807 45.864 45.100 -0.071 0.000 0.766 121 G HN 0.601 nan 8.290 nan 0.000 0.552 122 I N 1.735 122.263 120.570 -0.070 0.000 3.001 122 I HA -0.084 4.087 4.170 0.001 0.000 0.268 122 I C 2.684 178.796 176.117 -0.007 0.000 1.267 122 I CA 1.477 62.764 61.300 -0.022 0.000 1.472 122 I CB 0.071 38.077 38.000 0.010 0.000 1.089 122 I HN 0.260 nan 8.210 nan 0.000 0.468 123 T N -2.663 111.844 114.554 -0.078 0.000 3.118 123 T HA 0.165 4.515 4.350 0.001 0.000 0.260 123 T C 1.581 176.131 174.700 -0.250 0.000 1.139 123 T CA 0.545 62.616 62.100 -0.048 0.000 1.085 123 T CB 0.096 68.923 68.868 -0.068 0.000 0.934 123 T HN 0.524 nan 8.240 nan 0.000 0.518 124 G N 1.126 109.530 108.800 -0.660 0.000 2.199 124 G HA2 -0.223 3.738 3.960 0.001 0.000 0.254 124 G HA3 -0.223 3.738 3.960 0.001 0.000 0.254 124 G C -0.024 174.584 174.900 -0.487 0.000 0.982 124 G CA 0.122 44.551 45.100 -1.117 0.000 0.632 124 G HN 0.630 nan 8.290 nan 0.000 0.529 125 L N 2.167 123.212 121.223 -0.297 0.000 2.367 125 L HA 0.384 4.724 4.340 0.001 0.000 0.275 125 L C 0.754 177.637 176.870 0.022 0.000 1.129 125 L CA -1.218 53.460 54.840 -0.270 0.000 0.839 125 L CB 0.474 42.285 42.059 -0.413 0.000 1.133 125 L HN 0.119 nan 8.230 nan 0.000 0.453 126 H N 3.479 122.599 119.070 0.085 0.000 3.004 126 H HA -0.044 4.513 4.556 0.001 0.000 0.316 126 H C 0.888 176.345 175.328 0.214 0.000 1.014 126 H CA -0.092 56.025 56.048 0.116 0.000 1.454 126 H CB 0.819 30.601 29.762 0.034 0.000 1.472 126 H HN 0.527 nan 8.280 nan 0.000 0.571 127 I N 3.901 124.701 120.570 0.384 0.000 2.264 127 I HA -0.302 3.868 4.170 0.001 0.000 0.248 127 I C 2.237 178.579 176.117 0.375 0.000 1.111 127 I CA 1.228 62.754 61.300 0.375 0.000 1.382 127 I CB -0.481 37.627 38.000 0.179 0.000 1.060 127 I HN 0.716 nan 8.210 nan 0.000 0.418 128 Y N 0.146 120.589 120.300 0.238 0.000 2.403 128 Y HA -0.099 4.451 4.550 0.001 0.000 0.291 128 Y C 1.926 177.915 175.900 0.148 0.000 1.143 128 Y CA 1.137 59.331 58.100 0.156 0.000 1.257 128 Y CB -1.127 37.379 38.460 0.076 0.000 0.984 128 Y HN 0.017 nan 8.280 nan 0.000 0.550 129 K N 0.075 120.149 120.400 -0.543 0.000 2.525 129 K HA 0.051 4.371 4.320 0.001 0.000 0.192 129 K C -0.617 175.773 176.600 -0.350 0.000 1.029 129 K CA -0.077 55.847 56.287 -0.605 0.000 1.029 129 K CB -0.181 31.778 32.500 -0.902 0.000 0.814 129 K HN 0.147 nan 8.250 nan 0.000 0.503 130 F N 0.791 120.703 119.950 -0.064 0.000 2.456 130 F HA 0.145 4.672 4.527 0.001 0.000 0.358 130 F C 1.463 177.279 175.800 0.027 0.000 1.095 130 F CA -0.258 57.761 58.000 0.032 0.000 1.216 130 F CB 0.855 39.913 39.000 0.096 0.000 1.125 130 F HN -0.037 nan 8.300 nan 0.000 0.549 131 G N 2.568 111.461 108.800 0.154 0.000 2.773 131 G HA2 0.217 4.177 3.960 0.001 0.000 0.186 131 G HA3 0.217 4.177 3.960 0.001 0.000 0.186 131 G C -0.666 174.339 174.900 0.176 0.000 1.411 131 G CA -0.795 44.376 45.100 0.119 0.000 1.054 131 G HN 0.542 nan 8.290 nan 0.000 0.579 132 K N -0.245 120.235 120.400 0.134 0.000 2.414 132 K HA 0.243 4.564 4.320 0.001 0.000 0.272 132 K C -0.232 176.489 176.600 0.202 0.000 0.993 132 K CA 0.067 56.445 56.287 0.152 0.000 0.964 132 K CB 0.179 32.746 32.500 0.111 0.000 0.925 132 K HN 0.313 nan 8.250 nan 0.000 0.487 133 S N 0.774 116.625 115.700 0.251 0.000 2.681 133 S HA 0.807 5.278 4.470 0.001 0.000 0.299 133 S C -0.994 173.767 174.600 0.269 0.000 1.113 133 S CA -0.757 57.627 58.200 0.306 0.000 1.013 133 S CB 1.834 65.322 63.200 0.479 0.000 1.076 133 S HN 0.789 nan 8.310 nan 0.000 0.534 134 A N 0.726 123.718 122.820 0.287 0.000 2.588 134 A HA 0.823 5.143 4.320 0.001 0.000 0.290 134 A C -1.055 176.693 177.584 0.272 0.000 1.136 134 A CA -0.746 51.443 52.037 0.254 0.000 0.681 134 A CB 1.249 20.394 19.000 0.242 0.000 1.282 134 A HN 0.583 nan 8.150 nan 0.000 0.421 135 T N 0.740 115.414 114.554 0.200 0.000 2.824 135 T HA 0.526 4.876 4.350 0.001 0.000 0.282 135 T C -0.807 173.877 174.700 -0.026 0.000 0.993 135 T CA -0.308 61.867 62.100 0.127 0.000 0.967 135 T CB 1.379 70.308 68.868 0.102 0.000 0.960 135 T HN 0.613 nan 8.240 nan 0.000 0.441 136 V N 3.206 122.971 119.914 -0.247 0.000 2.389 136 V HA 0.597 4.717 4.120 0.001 0.000 0.264 136 V C 0.519 176.391 176.094 -0.370 0.000 1.049 136 V CA -0.602 61.291 62.300 -0.679 0.000 0.932 136 V CB 0.355 31.733 31.823 -0.741 0.000 1.011 136 V HN 1.064 nan 8.190 nan 0.000 0.475 137 A N 4.895 127.604 122.820 -0.185 0.000 2.312 137 A HA 0.733 5.054 4.320 0.001 0.000 0.328 137 A C -0.739 176.827 177.584 -0.029 0.000 1.158 137 A CA -0.562 51.458 52.037 -0.028 0.000 0.821 137 A CB 0.445 19.533 19.000 0.146 0.000 1.170 137 A HN 0.707 nan 8.150 nan 0.000 0.490 138 Y N 1.784 122.080 120.300 -0.007 0.000 2.511 138 Y HA 0.251 4.801 4.550 0.001 0.000 0.332 138 Y C -1.729 174.126 175.900 -0.074 0.000 1.177 138 Y CA -0.766 57.303 58.100 -0.052 0.000 1.422 138 Y CB 0.263 38.703 38.460 -0.034 0.000 1.271 138 Y HN 0.491 nan 8.280 nan 0.000 0.550 139 P HA 0.139 nan 4.420 nan 0.000 0.272 139 P C -1.251 176.030 177.300 -0.033 0.000 1.223 139 P CA -0.231 62.722 63.100 -0.244 0.000 0.784 139 P CB 0.691 31.857 31.700 -0.889 0.000 0.923 140 E N 0.410 120.650 120.200 0.067 0.000 2.335 140 E HA 0.448 4.798 4.350 0.001 0.000 0.280 140 E C 0.301 176.979 176.600 0.130 0.000 0.918 140 E CA -0.622 55.830 56.400 0.087 0.000 0.765 140 E CB 1.745 31.506 29.700 0.102 0.000 1.218 140 E HN 0.612 nan 8.360 nan 0.000 0.425 141 G N 3.334 112.183 108.800 0.082 0.000 2.660 141 G HA2 -0.416 3.545 3.960 0.001 0.000 0.321 141 G HA3 -0.416 3.545 3.960 0.001 0.000 0.321 141 G C 0.366 175.345 174.900 0.132 0.000 1.246 141 G CA 0.954 46.110 45.100 0.094 0.000 1.000 141 G HN 0.626 nan 8.290 nan 0.000 0.550 142 N N 0.111 118.916 118.700 0.174 0.000 2.276 142 N HA 0.213 4.953 4.740 0.001 0.000 0.212 142 N C -0.182 175.509 175.510 0.302 0.000 1.127 142 N CA 0.142 53.310 53.050 0.196 0.000 0.834 142 N CB 0.348 38.936 38.487 0.169 0.000 1.014 142 N HN 0.464 nan 8.380 nan 0.000 0.491 143 W N 0.890 122.234 121.300 0.073 0.000 2.294 143 W HA 0.366 5.026 4.660 0.001 0.000 0.314 143 W C -1.401 175.193 176.519 0.125 0.000 1.044 143 W CA -0.746 56.654 57.345 0.093 0.000 1.284 143 W CB 0.455 29.951 29.460 0.061 0.000 1.231 143 W HN -0.102 nan 8.180 nan 0.000 0.419 144 F N 8.543 128.247 119.950 -0.411 0.000 2.451 144 F HA 0.387 4.914 4.527 0.001 0.000 0.367 144 F C -2.067 173.456 175.800 -0.462 0.000 1.100 144 F CA -2.963 54.866 58.000 -0.285 0.000 1.171 144 F CB 0.408 39.300 39.000 -0.182 0.000 1.405 144 F HN 0.100 nan 8.300 nan 0.000 0.482 145 P HA 0.296 nan 4.420 nan 0.000 0.275 145 P C 0.125 177.459 177.300 0.057 0.000 1.227 145 P CA 0.033 63.097 63.100 -0.060 0.000 0.781 145 P CB 0.938 32.745 31.700 0.178 0.000 0.906 146 T N -3.622 110.820 114.554 -0.188 0.000 3.328 146 T HA 0.051 4.401 4.350 0.001 0.000 0.305 146 T C 1.280 175.664 174.700 -0.527 0.000 0.939 146 T CA 0.304 62.089 62.100 -0.526 0.000 0.950 146 T CB -0.831 67.794 68.868 -0.405 0.000 1.182 146 T HN 0.287 nan 8.240 nan 0.000 0.545 147 S N 1.874 117.424 115.700 -0.248 0.000 2.400 147 S HA -0.227 4.244 4.470 0.001 0.000 0.232 147 S C 1.943 176.518 174.600 -0.042 0.000 1.025 147 S CA 1.228 59.380 58.200 -0.080 0.000 0.993 147 S CB -1.216 62.011 63.200 0.045 0.000 0.808 147 S HN 0.821 nan 8.310 nan 0.000 0.478 148 Y N -0.205 120.161 120.300 0.111 0.000 2.403 148 Y HA 0.013 4.563 4.550 0.001 0.000 0.291 148 Y C 2.291 178.256 175.900 0.108 0.000 1.143 148 Y CA 0.498 58.656 58.100 0.097 0.000 1.257 148 Y CB -1.115 37.390 38.460 0.076 0.000 0.984 148 Y HN 0.317 nan 8.280 nan 0.000 0.550 149 Y N 1.931 122.040 120.300 -0.319 0.000 2.220 149 Y HA -0.140 4.411 4.550 0.001 0.000 0.291 149 Y C 1.723 177.592 175.900 -0.050 0.000 1.129 149 Y CA 1.776 59.794 58.100 -0.137 0.000 1.161 149 Y CB -0.346 37.960 38.460 -0.257 0.000 0.997 149 Y HN 0.106 nan 8.280 nan 0.000 0.522 150 D N -0.488 119.971 120.400 0.099 0.000 2.178 150 D HA -0.153 4.487 4.640 0.001 0.000 0.202 150 D C 2.380 178.682 176.300 0.003 0.000 0.974 150 D CA 1.352 55.381 54.000 0.048 0.000 0.841 150 D CB -0.301 40.536 40.800 0.061 0.000 0.953 150 D HN 0.330 nan 8.370 nan 0.000 0.478 151 V N 1.532 121.468 119.914 0.036 0.000 2.295 151 V HA -0.223 3.897 4.120 0.001 0.000 0.246 151 V C 2.579 178.686 176.094 0.021 0.000 1.049 151 V CA 1.130 63.462 62.300 0.054 0.000 1.024 151 V CB -0.385 31.505 31.823 0.111 0.000 0.648 151 V HN 0.170 nan 8.190 nan 0.000 0.447 152 I N -0.128 120.443 120.570 0.001 0.000 2.163 152 I HA -0.317 3.853 4.170 0.001 0.000 0.243 152 I C 2.596 178.664 176.117 -0.081 0.000 1.085 152 I CA 2.036 63.318 61.300 -0.029 0.000 1.347 152 I CB -0.487 37.486 38.000 -0.044 0.000 1.044 152 I HN 0.297 nan 8.210 nan 0.000 0.408 153 K N 0.823 121.130 120.400 -0.155 0.000 2.032 153 K HA -0.215 4.105 4.320 0.001 0.000 0.209 153 K C 2.098 178.660 176.600 -0.064 0.000 1.048 153 K CA 1.490 57.693 56.287 -0.140 0.000 0.927 153 K CB 0.055 32.454 32.500 -0.168 0.000 0.712 153 K HN 0.162 nan 8.250 nan 0.000 0.441 154 E N 0.699 120.877 120.200 -0.038 0.000 2.106 154 E HA -0.136 4.214 4.350 0.001 0.000 0.192 154 E C 1.812 178.402 176.600 -0.018 0.000 0.984 154 E CA 0.839 57.229 56.400 -0.016 0.000 0.806 154 E CB -0.273 29.428 29.700 0.002 0.000 0.750 154 E HN 0.350 nan 8.360 nan 0.000 0.458 155 N N 0.960 119.650 118.700 -0.017 0.000 2.080 155 N HA -0.081 4.659 4.740 0.001 0.000 0.189 155 N C 1.764 177.242 175.510 -0.053 0.000 1.036 155 N CA 1.538 54.572 53.050 -0.026 0.000 0.846 155 N CB -0.457 38.023 38.487 -0.012 0.000 1.015 155 N HN 0.131 nan 8.380 nan 0.000 0.423 156 A N 0.980 123.770 122.820 -0.050 0.000 2.019 156 A HA -0.160 4.160 4.320 0.001 0.000 0.219 156 A C 2.062 179.615 177.584 -0.050 0.000 1.164 156 A CA 1.441 53.446 52.037 -0.055 0.000 0.644 156 A CB -0.543 18.431 19.000 -0.043 0.000 0.805 156 A HN 0.440 nan 8.150 nan 0.000 0.449 157 E N -0.272 119.903 120.200 -0.042 0.000 2.204 157 E HA -0.137 4.213 4.350 0.001 0.000 0.195 157 E C 1.414 177.994 176.600 -0.033 0.000 0.990 157 E CA 0.763 57.143 56.400 -0.033 0.000 0.821 157 E CB 0.003 29.688 29.700 -0.025 0.000 0.750 157 E HN 0.611 nan 8.360 nan 0.000 0.477 158 R N -1.117 119.359 120.500 -0.041 0.000 2.507 158 R HA 0.185 4.526 4.340 0.001 0.000 0.298 158 R C 0.743 177.002 176.300 -0.068 0.000 0.999 158 R CA 0.428 56.502 56.100 -0.042 0.000 1.082 158 R CB 0.920 31.201 30.300 -0.031 0.000 1.246 158 R HN 0.193 nan 8.270 nan 0.000 0.553 159 G N 1.463 110.212 108.800 -0.084 0.000 2.179 159 G HA2 -0.284 3.677 3.960 0.001 0.000 0.257 159 G HA3 -0.284 3.677 3.960 0.001 0.000 0.257 159 G C 0.016 174.771 174.900 -0.241 0.000 1.010 159 G CA 0.117 45.141 45.100 -0.126 0.000 0.736 159 G HN 0.196 nan 8.290 nan 0.000 0.513 160 L N 0.360 121.445 121.223 -0.229 0.000 2.344 160 L HA 0.582 4.923 4.340 0.001 0.000 0.272 160 L C 0.729 177.388 176.870 -0.351 0.000 1.035 160 L CA -1.459 53.174 54.840 -0.346 0.000 0.807 160 L CB 0.967 42.920 42.059 -0.177 0.000 1.237 160 L HN 0.105 nan 8.230 nan 0.000 0.442 161 H N 0.247 119.092 119.070 -0.375 0.000 2.505 161 H HA 0.342 4.898 4.556 0.001 0.000 0.351 161 H C -0.631 174.517 175.328 -0.300 0.000 1.151 161 H CA -0.401 55.339 56.048 -0.513 0.000 1.339 161 H CB 1.334 30.385 29.762 -1.185 0.000 1.483 161 H HN 0.418 nan 8.280 nan 0.000 0.558 162 T N 3.090 117.632 114.554 -0.020 0.000 2.809 162 T HA 0.201 4.552 4.350 0.001 0.000 0.284 162 T C -0.088 174.705 174.700 0.153 0.000 0.992 162 T CA -0.674 61.484 62.100 0.097 0.000 0.957 162 T CB 0.986 69.897 68.868 0.071 0.000 0.942 162 T HN 0.185 nan 8.240 nan 0.000 0.439 163 L N 5.300 126.672 121.223 0.247 0.000 2.281 163 L HA 0.544 4.884 4.340 0.001 0.000 0.285 163 L C -1.113 175.730 176.870 -0.046 0.000 1.074 163 L CA -0.279 54.606 54.840 0.075 0.000 0.817 163 L CB 0.098 42.125 42.059 -0.052 0.000 1.168 163 L HN 0.589 nan 8.230 nan 0.000 0.434 164 L N 6.265 127.402 121.223 -0.144 0.000 2.298 164 L HA 0.426 4.766 4.340 0.001 0.000 0.284 164 L C -0.714 176.022 176.870 -0.224 0.000 1.013 164 L CA -0.432 54.346 54.840 -0.103 0.000 0.824 164 L CB 0.896 42.907 42.059 -0.081 0.000 1.221 164 L HN 0.441 nan 8.230 nan 0.000 0.418 165 F N 3.475 123.374 119.950 -0.085 0.000 2.399 165 F HA 0.386 4.913 4.527 0.001 0.000 0.342 165 F C 0.411 176.153 175.800 -0.098 0.000 1.106 165 F CA -0.246 57.703 58.000 -0.084 0.000 1.196 165 F CB 0.825 39.788 39.000 -0.061 0.000 1.163 165 F HN 0.199 nan 8.300 nan 0.000 0.547 166 L N 1.855 123.122 121.223 0.074 0.000 2.322 166 L HA 0.322 4.662 4.340 0.001 0.000 0.279 166 L C -0.154 176.728 176.870 0.019 0.000 1.036 166 L CA -1.071 53.757 54.840 -0.021 0.000 0.807 166 L CB 1.230 43.269 42.059 -0.034 0.000 1.226 166 L HN 0.517 nan 8.230 nan 0.000 0.433 167 D N 2.062 122.413 120.400 -0.082 0.000 2.478 167 D HA 0.224 4.864 4.640 0.001 0.000 0.234 167 D C -0.714 175.642 176.300 0.093 0.000 1.154 167 D CA 0.670 54.665 54.000 -0.007 0.000 0.874 167 D CB 0.788 41.538 40.800 -0.083 0.000 1.198 167 D HN 0.420 nan 8.370 nan 0.000 0.455 168 I N 1.450 122.083 120.570 0.105 0.000 2.692 168 I HA 0.265 4.436 4.170 0.001 0.000 0.293 168 I C -1.443 174.684 176.117 0.017 0.000 1.200 168 I CA -0.863 60.466 61.300 0.049 0.000 1.036 168 I CB 1.475 39.504 38.000 0.048 0.000 1.258 168 I HN 0.169 nan 8.210 nan 0.000 0.421 169 K N 6.887 127.252 120.400 -0.058 0.000 2.360 169 K HA 0.414 4.735 4.320 0.001 0.000 0.235 169 K C 0.672 177.217 176.600 -0.091 0.000 1.077 169 K CA -0.074 56.188 56.287 -0.042 0.000 1.035 169 K CB 1.299 33.774 32.500 -0.042 0.000 1.623 169 K HN 0.775 nan 8.250 nan 0.000 0.462 170 A N 2.832 125.631 122.820 -0.034 0.000 1.873 170 A HA -0.301 4.020 4.320 0.001 0.000 0.219 170 A C 1.913 179.494 177.584 -0.005 0.000 1.269 170 A CA 2.005 54.040 52.037 -0.003 0.000 0.671 170 A CB -0.380 18.698 19.000 0.129 0.000 0.842 170 A HN 0.725 nan 8.150 nan 0.000 0.460 171 E N -0.979 119.237 120.200 0.027 0.000 2.058 171 E HA -0.205 4.145 4.350 0.001 0.000 0.194 171 E C 2.055 178.649 176.600 -0.010 0.000 0.997 171 E CA 1.341 57.755 56.400 0.022 0.000 0.801 171 E CB -0.161 29.554 29.700 0.025 0.000 0.746 171 E HN 0.532 nan 8.360 nan 0.000 0.450 172 K N 0.784 121.166 120.400 -0.029 0.000 2.574 172 K HA -0.075 4.245 4.320 0.001 0.000 0.193 172 K C -0.106 176.454 176.600 -0.066 0.000 1.035 172 K CA 0.133 56.395 56.287 -0.041 0.000 0.982 172 K CB -0.000 32.472 32.500 -0.046 0.000 0.795 172 K HN 0.081 nan 8.250 nan 0.000 0.491 178 A N 1.032 124.105 122.820 0.421 0.000 1.933 178 A HA -0.023 4.298 4.320 0.001 0.000 0.218 178 A C 1.879 179.569 177.584 0.177 0.000 1.175 178 A CA 2.184 54.304 52.037 0.138 0.000 0.628 178 A CB -1.443 17.458 19.000 -0.166 0.000 0.814 178 A HN 0.866 nan 8.150 nan 0.000 0.444 179 N N 0.352 119.232 118.700 0.300 0.000 2.069 179 N HA -0.169 4.572 4.740 0.001 0.000 0.191 179 N C 1.609 177.215 175.510 0.161 0.000 1.031 179 N CA 1.822 55.022 53.050 0.251 0.000 0.852 179 N CB -0.314 38.311 38.487 0.231 0.000 1.018 179 N HN 0.682 nan 8.380 nan 0.000 0.423 180 E N 0.622 120.901 120.200 0.132 0.000 2.106 180 E HA 0.004 4.354 4.350 0.001 0.000 0.192 180 E C 0.886 177.493 176.600 0.012 0.000 0.984 180 E CA 0.546 56.998 56.400 0.088 0.000 0.806 180 E CB -0.073 29.688 29.700 0.103 0.000 0.750 180 E HN 0.389 nan 8.360 nan 0.000 0.458 184 L N 1.539 122.806 121.223 0.074 0.000 2.017 184 L HA -0.071 4.269 4.340 0.001 0.000 0.208 184 L C 2.616 179.567 176.870 0.135 0.000 1.073 184 L CA 1.344 56.246 54.840 0.103 0.000 0.745 184 L CB -0.291 41.781 42.059 0.021 0.000 0.894 184 L HN 0.102 nan 8.230 nan 0.000 0.432 185 L N -0.724 120.491 121.223 -0.013 0.000 2.083 185 L HA -0.267 4.074 4.340 0.001 0.000 0.209 185 L C 2.467 179.404 176.870 0.111 0.000 1.083 185 L CA 1.118 55.888 54.840 -0.116 0.000 0.752 185 L CB -0.343 41.103 42.059 -1.021 0.000 0.899 185 L HN 0.284 nan 8.230 nan 0.000 0.433 186 L N -0.606 120.752 121.223 0.224 0.000 2.131 186 L HA -0.228 4.113 4.340 0.001 0.000 0.210 186 L C 2.601 179.583 176.870 0.186 0.000 1.092 186 L CA 1.269 56.294 54.840 0.309 0.000 0.759 186 L CB -0.417 41.811 42.059 0.281 0.000 0.903 186 L HN 0.246 nan 8.230 nan 0.000 0.435 187 K N -0.444 120.052 120.400 0.159 0.000 2.062 187 K HA -0.098 4.223 4.320 0.001 0.000 0.205 187 K C 2.025 178.639 176.600 0.025 0.000 1.051 187 K CA 1.018 57.380 56.287 0.126 0.000 0.941 187 K CB -0.083 32.551 32.500 0.222 0.000 0.719 187 K HN 0.112 nan 8.250 nan 0.000 0.440 188 V N 1.514 121.439 119.914 0.019 0.000 2.515 188 V HA -0.209 3.911 4.120 0.001 0.000 0.250 188 V C 2.241 178.133 176.094 -0.337 0.000 1.058 188 V CA 1.811 63.974 62.300 -0.228 0.000 1.064 188 V CB -0.392 31.309 31.823 -0.203 0.000 0.675 188 V HN 0.334 nan 8.190 nan 0.000 0.461 189 E N 0.498 120.665 120.200 -0.056 0.000 2.072 189 E HA -0.132 4.218 4.350 0.001 0.000 0.191 189 E C 1.182 177.773 176.600 -0.016 0.000 0.985 189 E CA 0.929 57.368 56.400 0.066 0.000 0.801 189 E CB -0.231 29.639 29.700 0.283 0.000 0.750 189 E HN 0.611 nan 8.360 nan 0.000 0.452 193 K N 0.072 120.450 120.400 -0.038 0.000 3.020 193 K HA -0.197 4.123 4.320 0.001 0.000 0.266 193 K C 0.732 177.383 176.600 0.085 0.000 1.067 193 K CA 1.015 57.320 56.287 0.030 0.000 0.780 193 K CB -2.218 30.283 32.500 0.002 0.000 1.220 193 K HN 0.598 nan 8.250 nan 0.000 0.483 194 G N 0.142 109.052 108.800 0.183 0.000 2.679 194 G HA2 0.167 4.128 3.960 0.001 0.000 0.212 194 G HA3 0.167 4.128 3.960 0.001 0.000 0.212 194 G C 1.121 176.107 174.900 0.143 0.000 1.137 194 G CA 0.838 46.058 45.100 0.200 0.000 0.787 194 G HN 0.813 nan 8.290 nan 0.000 0.534 195 G N -0.879 108.011 108.800 0.150 0.000 2.198 195 G HA2 -0.287 3.674 3.960 0.001 0.000 0.260 195 G HA3 -0.287 3.674 3.960 0.001 0.000 0.260 195 G C 0.938 175.877 174.900 0.066 0.000 1.025 195 G CA 0.505 45.659 45.100 0.090 0.000 0.769 195 G HN 0.530 nan 8.290 nan 0.000 0.507 196 V N -1.595 118.371 119.914 0.087 0.000 2.500 196 V HA 0.421 4.541 4.120 0.001 0.000 0.243 196 V C 0.851 176.999 176.094 0.090 0.000 1.039 196 V CA 1.676 63.949 62.300 -0.045 0.000 1.053 196 V CB 0.035 31.570 31.823 -0.479 0.000 0.695 196 V HN 0.443 nan 8.190 nan 0.000 0.463 197 F N 1.249 121.233 119.950 0.055 0.000 2.612 197 F HA 0.594 5.122 4.527 0.001 0.000 0.332 197 F C -0.040 175.827 175.800 0.113 0.000 1.167 197 F CA -0.233 57.821 58.000 0.090 0.000 0.970 197 F CB 1.549 40.636 39.000 0.145 0.000 1.234 197 F HN 0.090 nan 8.300 nan 0.000 0.453 198 T N 0.112 114.553 114.554 -0.188 0.000 2.696 198 T HA 0.308 4.658 4.350 0.001 0.000 0.291 198 T C 0.364 174.963 174.700 -0.169 0.000 1.095 198 T CA -0.508 61.550 62.100 -0.071 0.000 1.026 198 T CB 1.382 70.237 68.868 -0.022 0.000 1.390 198 T HN 0.331 nan 8.240 nan 0.000 0.513 199 D N 0.341 120.705 120.400 -0.059 0.000 2.221 199 D HA -0.035 4.605 4.640 0.001 0.000 0.204 199 D C 0.970 177.229 176.300 -0.068 0.000 0.982 199 D CA 1.143 55.116 54.000 -0.045 0.000 0.857 199 D CB 0.024 40.816 40.800 -0.014 0.000 0.934 199 D HN 0.526 nan 8.370 nan 0.000 0.475 200 D N -0.275 120.063 120.400 -0.104 0.000 2.339 200 D HA 0.017 4.658 4.640 0.001 0.000 0.217 200 D C 0.031 176.321 176.300 -0.018 0.000 1.050 200 D CA 0.305 54.221 54.000 -0.141 0.000 0.856 200 D CB 0.239 40.925 40.800 -0.191 0.000 0.922 200 D HN 0.076 nan 8.370 nan 0.000 0.518 201 T N 1.730 116.226 114.554 -0.097 0.000 2.901 201 T HA 0.150 4.500 4.350 0.001 0.000 0.301 201 T C 0.198 174.891 174.700 -0.012 0.000 1.012 201 T CA -0.456 61.564 62.100 -0.132 0.000 1.135 201 T CB 1.232 69.810 68.868 -0.484 0.000 0.936 201 T HN -0.046 nan 8.240 nan 0.000 0.539 202 L N 6.235 127.466 121.223 0.015 0.000 2.349 202 L HA 0.636 4.977 4.340 0.001 0.000 0.275 202 L C -0.322 176.468 176.870 -0.133 0.000 1.115 202 L CA -0.115 54.644 54.840 -0.136 0.000 0.820 202 L CB 0.509 42.464 42.059 -0.175 0.000 1.135 202 L HN 0.518 nan 8.230 nan 0.000 0.445 203 V N 2.971 122.797 119.914 -0.147 0.000 3.130 203 V HA 0.827 4.947 4.120 0.001 0.000 0.310 203 V C -1.031 174.981 176.094 -0.136 0.000 1.158 203 V CA -0.787 61.458 62.300 -0.091 0.000 1.029 203 V CB 1.932 33.754 31.823 -0.001 0.000 1.057 203 V HN 0.519 nan 8.190 nan 0.000 0.436 204 V N 1.707 121.537 119.914 -0.141 0.000 2.656 204 V HA 0.689 4.809 4.120 0.001 0.000 0.307 204 V C -0.493 175.464 176.094 -0.227 0.000 1.051 204 V CA -0.525 61.671 62.300 -0.173 0.000 0.893 204 V CB 1.866 33.594 31.823 -0.159 0.000 0.999 204 V HN 0.834 nan 8.190 nan 0.000 0.426 205 V N 5.376 125.096 119.914 -0.323 0.000 2.495 205 V HA 0.561 4.681 4.120 0.001 0.000 0.298 205 V C -0.726 175.147 176.094 -0.369 0.000 1.031 205 V CA -0.597 61.414 62.300 -0.482 0.000 0.871 205 V CB 1.779 32.974 31.823 -1.046 0.000 0.988 205 V HN 0.654 nan 8.190 nan 0.000 0.432 206 L N 4.892 125.932 121.223 -0.305 0.000 2.356 206 L HA 0.947 5.287 4.340 0.001 0.000 0.277 206 L C -0.147 176.602 176.870 -0.200 0.000 0.996 206 L CA -0.297 54.414 54.840 -0.216 0.000 0.822 206 L CB 1.424 43.381 42.059 -0.170 0.000 1.256 206 L HN 0.761 nan 8.230 nan 0.000 0.413 207 A N 4.401 127.123 122.820 -0.162 0.000 2.371 207 A HA 0.775 5.096 4.320 0.001 0.000 0.311 207 A C -0.040 177.485 177.584 -0.098 0.000 1.068 207 A CA -0.608 51.383 52.037 -0.076 0.000 0.744 207 A CB 0.828 19.785 19.000 -0.071 0.000 1.239 207 A HN 0.797 nan 8.150 nan 0.000 0.435 208 R N -0.414 120.028 120.500 -0.096 0.000 3.336 208 R HA -0.182 4.158 4.340 0.001 0.000 0.260 208 R C 0.479 176.588 176.300 -0.318 0.000 1.032 208 R CA 0.538 56.473 56.100 -0.276 0.000 0.693 208 R CB -2.241 27.791 30.300 -0.447 0.000 1.134 208 R HN 1.472 nan 8.270 nan 0.000 0.433 209 A N 0.141 122.866 122.820 -0.158 0.000 2.498 209 A HA 0.463 4.784 4.320 0.001 0.000 0.239 209 A C 1.691 179.218 177.584 -0.095 0.000 1.068 209 A CA 1.026 52.993 52.037 -0.116 0.000 0.766 209 A CB 0.297 19.253 19.000 -0.074 0.000 1.003 209 A HN 1.009 nan 8.150 nan 0.000 0.497 210 G N 0.397 109.156 108.800 -0.068 0.000 2.349 210 G HA2 -0.189 3.771 3.960 0.001 0.000 0.213 210 G HA3 -0.189 3.771 3.960 0.001 0.000 0.213 210 G C 0.947 175.835 174.900 -0.020 0.000 1.044 210 G CA 0.773 45.880 45.100 0.011 0.000 0.633 210 G HN 1.955 nan 8.290 nan 0.000 0.506 211 S N 0.212 115.758 115.700 -0.256 0.000 2.584 211 S HA 0.505 4.976 4.470 0.001 0.000 0.270 211 S C 1.736 176.266 174.600 -0.116 0.000 1.346 211 S CA 0.185 58.215 58.200 -0.283 0.000 1.018 211 S CB 0.729 63.491 63.200 -0.730 0.000 0.899 211 S HN 0.528 nan 8.310 nan 0.000 0.542 212 L N 2.289 123.485 121.223 -0.044 0.000 2.492 212 L HA 0.161 4.501 4.340 0.001 0.000 0.223 212 L C 0.528 177.372 176.870 -0.043 0.000 1.132 212 L CA 0.412 55.237 54.840 -0.024 0.000 0.850 212 L CB -0.192 41.871 42.059 0.006 0.000 0.966 212 L HN 0.597 nan 8.230 nan 0.000 0.454 213 N N 0.352 119.007 118.700 -0.074 0.000 2.757 213 N HA 0.246 4.986 4.740 0.001 0.000 0.296 213 N C -2.423 173.024 175.510 -0.106 0.000 1.874 213 N CA -0.740 52.268 53.050 -0.069 0.000 0.885 213 N CB 0.906 39.368 38.487 -0.041 0.000 1.242 213 N HN 0.082 nan 8.380 nan 0.000 0.488 214 P HA 0.167 nan 4.420 nan 0.000 0.274 214 P C -0.276 176.973 177.300 -0.085 0.000 1.246 214 P CA 0.022 63.041 63.100 -0.135 0.000 0.795 214 P CB 1.113 32.734 31.700 -0.131 0.000 1.006 215 T N 2.116 116.623 114.554 -0.079 0.000 2.749 215 T HA 0.509 4.859 4.350 0.001 0.000 0.287 215 T C 0.169 174.828 174.700 -0.069 0.000 0.970 215 T CA -0.216 61.857 62.100 -0.046 0.000 0.980 215 T CB -0.147 68.717 68.868 -0.005 0.000 0.924 215 T HN 0.213 nan 8.240 nan 0.000 0.456 216 I N 4.306 124.846 120.570 -0.050 0.000 2.411 216 I HA 0.502 4.673 4.170 0.001 0.000 0.284 216 I C -0.036 176.055 176.117 -0.044 0.000 1.012 216 I CA -0.884 60.379 61.300 -0.061 0.000 1.119 216 I CB 1.077 39.062 38.000 -0.025 0.000 1.261 216 I HN 0.218 nan 8.210 nan 0.000 0.448 217 R N 4.606 125.063 120.500 -0.072 0.000 2.628 217 R HA 0.850 5.190 4.340 0.001 0.000 0.288 217 R C -1.209 175.044 176.300 -0.079 0.000 0.980 217 R CA -0.919 55.167 56.100 -0.023 0.000 0.891 217 R CB 2.573 32.954 30.300 0.135 0.000 1.188 217 R HN 0.710 nan 8.270 nan 0.000 0.450 218 A N 0.794 123.572 122.820 -0.070 0.000 2.414 218 A HA 0.923 5.243 4.320 0.001 0.000 0.306 218 A C -0.428 177.070 177.584 -0.144 0.000 1.054 218 A CA -0.243 51.722 52.037 -0.120 0.000 0.724 218 A CB 2.169 21.093 19.000 -0.128 0.000 1.267 218 A HN 0.806 nan 8.150 nan 0.000 0.418 219 G N -0.260 108.412 108.800 -0.212 0.000 2.320 219 G HA2 0.471 4.431 3.960 0.001 0.000 0.296 219 G HA3 0.471 4.431 3.960 0.001 0.000 0.296 219 G C -1.763 172.930 174.900 -0.344 0.000 1.306 219 G CA -0.732 44.184 45.100 -0.306 0.000 0.836 219 G HN 0.598 nan 8.290 nan 0.000 0.517 220 Y N -0.057 120.226 120.300 -0.028 0.000 2.304 220 Y HA 0.352 4.902 4.550 0.001 0.000 0.327 220 Y C 2.038 177.916 175.900 -0.036 0.000 1.209 220 Y CA -0.128 57.939 58.100 -0.054 0.000 1.299 220 Y CB 1.302 39.730 38.460 -0.052 0.000 1.249 220 Y HN 0.227 nan 8.280 nan 0.000 0.519 221 V N 2.657 122.617 119.914 0.077 0.000 2.282 221 V HA -0.386 3.735 4.120 0.001 0.000 0.249 221 V C 2.178 178.328 176.094 0.092 0.000 1.057 221 V CA 2.518 64.849 62.300 0.052 0.000 1.032 221 V CB -0.661 31.117 31.823 -0.075 0.000 0.645 221 V HN 0.915 nan 8.190 nan 0.000 0.447 222 K N 0.171 120.617 120.400 0.077 0.000 2.160 222 K HA -0.258 4.062 4.320 0.001 0.000 0.206 222 K C 1.431 178.076 176.600 0.074 0.000 1.047 222 K CA 2.281 58.608 56.287 0.065 0.000 0.930 222 K CB -0.436 32.086 32.500 0.036 0.000 0.720 222 K HN 0.494 nan 8.250 nan 0.000 0.450 223 D N 0.507 120.965 120.400 0.097 0.000 2.327 223 D HA 0.072 4.712 4.640 0.001 0.000 0.205 223 D C 1.896 178.241 176.300 0.076 0.000 0.989 223 D CA 0.545 54.593 54.000 0.079 0.000 0.873 223 D CB 0.327 41.182 40.800 0.091 0.000 0.955 223 D HN 0.249 nan 8.370 nan 0.000 0.515 224 L N 0.417 121.711 121.223 0.118 0.000 2.513 224 L HA 0.098 4.438 4.340 0.001 0.000 0.222 224 L C 2.213 179.206 176.870 0.206 0.000 1.096 224 L CA -0.074 54.882 54.840 0.193 0.000 0.857 224 L CB 0.160 42.400 42.059 0.301 0.000 1.026 224 L HN -0.089 nan 8.230 nan 0.000 0.469 225 I N 0.744 121.410 120.570 0.160 0.000 2.300 225 I HA -0.301 3.869 4.170 0.001 0.000 0.252 225 I C 2.080 178.262 176.117 0.108 0.000 1.119 225 I CA 1.918 63.313 61.300 0.158 0.000 1.384 225 I CB -0.092 37.987 38.000 0.131 0.000 1.062 225 I HN 0.146 nan 8.210 nan 0.000 0.426 226 R N -0.245 120.278 120.500 0.039 0.000 2.543 226 R HA 0.193 4.533 4.340 0.001 0.000 0.323 226 R C 0.330 176.562 176.300 -0.114 0.000 1.002 226 R CA -0.161 55.932 56.100 -0.012 0.000 1.106 226 R CB 0.238 30.538 30.300 0.000 0.000 1.280 226 R HN 0.407 nan 8.270 nan 0.000 0.549 227 E N 1.319 121.380 120.200 -0.231 0.000 2.374 227 E HA -0.015 4.336 4.350 0.001 0.000 0.260 227 E C -0.967 175.186 176.600 -0.745 0.000 1.101 227 E CA -0.395 55.722 56.400 -0.471 0.000 0.907 227 E CB 0.895 30.257 29.700 -0.563 0.000 1.014 227 E HN -0.117 nan 8.360 nan 0.000 0.427 228 D N 2.691 122.737 120.400 -0.590 0.000 2.373 228 D HA 0.142 4.783 4.640 0.001 0.000 0.227 228 D C -0.691 175.329 176.300 -0.467 0.000 1.091 228 D CA -0.383 53.361 54.000 -0.426 0.000 0.840 228 D CB 0.298 40.990 40.800 -0.179 0.000 1.060 228 D HN 0.378 nan 8.370 nan 0.000 0.502 229 F N 2.606 122.531 119.950 -0.041 0.000 2.765 229 F HA 0.394 4.921 4.527 0.001 0.000 0.302 229 F C 1.704 177.477 175.800 -0.046 0.000 1.111 229 F CA 0.397 58.314 58.000 -0.139 0.000 1.359 229 F CB -0.097 38.655 39.000 -0.413 0.000 1.097 229 F HN 0.598 nan 8.300 nan 0.000 0.577 230 G N 0.071 108.970 108.800 0.164 0.000 2.627 230 G HA2 -0.195 3.766 3.960 0.001 0.000 0.214 230 G HA3 -0.195 3.766 3.960 0.001 0.000 0.214 230 G C -0.948 174.105 174.900 0.255 0.000 1.331 230 G CA -0.951 44.245 45.100 0.160 0.000 0.891 230 G HN 0.037 nan 8.290 nan 0.000 0.539 231 D N 1.638 122.123 120.400 0.141 0.000 2.362 231 D HA 0.466 5.106 4.640 0.001 0.000 0.242 231 D C -1.703 174.594 176.300 -0.006 0.000 1.132 231 D CA -0.334 53.696 54.000 0.050 0.000 0.907 231 D CB 0.626 41.438 40.800 0.022 0.000 1.195 231 D HN 0.176 nan 8.370 nan 0.000 0.429 232 P HA 0.135 nan 4.420 nan 0.000 0.272 232 P C -2.374 174.741 177.300 -0.310 0.000 1.254 232 P CA -0.718 62.072 63.100 -0.517 0.000 0.795 232 P CB -0.090 31.041 31.700 -0.949 0.000 1.022 233 P HA 0.203 nan 4.420 nan 0.000 0.281 233 P C -0.974 176.344 177.300 0.029 0.000 1.249 233 P CA 0.043 63.014 63.100 -0.215 0.000 0.810 233 P CB 0.886 32.560 31.700 -0.043 0.000 1.008 234 H N 0.375 119.396 119.070 -0.081 0.000 2.573 234 H HA 0.601 5.158 4.556 0.001 0.000 0.351 234 H C -0.576 174.674 175.328 -0.129 0.000 1.163 234 H CA -0.926 55.059 56.048 -0.105 0.000 1.205 234 H CB 1.795 31.506 29.762 -0.085 0.000 1.605 234 H HN 0.250 nan 8.280 nan 0.000 0.525 235 I N 2.295 122.821 120.570 -0.073 0.000 2.582 235 I HA 0.151 4.321 4.170 0.001 0.000 0.292 235 I C -1.459 174.531 176.117 -0.212 0.000 1.066 235 I CA -0.491 60.695 61.300 -0.191 0.000 1.053 235 I CB 1.976 39.806 38.000 -0.284 0.000 1.241 235 I HN 0.322 nan 8.210 nan 0.000 0.421 236 L N 7.983 129.086 121.223 -0.200 0.000 2.322 236 L HA 0.695 5.035 4.340 0.001 0.000 0.281 236 L C -1.240 175.555 176.870 -0.125 0.000 1.014 236 L CA -0.050 54.692 54.840 -0.163 0.000 0.815 236 L CB 1.155 43.143 42.059 -0.120 0.000 1.247 236 L HN 0.429 nan 8.230 nan 0.000 0.421 237 I N 5.230 125.742 120.570 -0.096 0.000 2.465 237 I HA 0.403 4.574 4.170 0.001 0.000 0.291 237 I C -0.915 175.182 176.117 -0.034 0.000 1.014 237 I CA -0.869 60.403 61.300 -0.047 0.000 1.093 237 I CB 2.126 40.101 38.000 -0.042 0.000 1.267 237 I HN 0.206 nan 8.210 nan 0.000 0.431 238 V N 8.077 127.993 119.914 0.003 0.000 2.275 238 V HA 0.299 4.419 4.120 0.001 0.000 0.272 238 V C -2.021 174.057 176.094 -0.028 0.000 1.028 238 V CA -1.567 60.751 62.300 0.029 0.000 0.810 238 V CB 0.870 32.766 31.823 0.122 0.000 1.043 238 V HN 0.552 nan 8.190 nan 0.000 0.453 239 P HA 0.258 nan 4.420 nan 0.000 0.274 239 P C 0.300 177.645 177.300 0.076 0.000 1.237 239 P CA 0.234 63.316 63.100 -0.031 0.000 0.793 239 P CB 1.537 33.093 31.700 -0.241 0.000 0.977 240 G N 1.114 110.022 108.800 0.181 0.000 2.531 240 G HA2 0.250 4.211 3.960 0.001 0.000 0.281 240 G HA3 0.250 4.211 3.960 0.001 0.000 0.281 240 G C -0.462 174.442 174.900 0.007 0.000 1.382 240 G CA -0.731 44.360 45.100 -0.015 0.000 1.045 240 G HN 0.581 nan 8.290 nan 0.000 0.533 241 K N -0.426 119.957 120.400 -0.029 0.000 2.524 241 K HA 0.066 4.386 4.320 0.001 0.000 0.279 241 K C -0.136 176.474 176.600 0.017 0.000 0.993 241 K CA 0.122 56.405 56.287 -0.006 0.000 1.030 241 K CB -0.037 32.455 32.500 -0.013 0.000 0.891 241 K HN 0.233 nan 8.250 nan 0.000 0.488 242 L N 4.045 125.288 121.223 0.035 0.000 2.357 242 L HA 0.263 4.604 4.340 0.001 0.000 0.273 242 L C 0.736 177.665 176.870 0.098 0.000 1.080 242 L CA -0.808 54.061 54.840 0.049 0.000 0.803 242 L CB 1.068 43.125 42.059 -0.004 0.000 1.174 242 L HN 0.707 nan 8.230 nan 0.000 0.443 243 H N 1.479 120.542 119.070 -0.011 0.000 2.562 243 H HA 0.045 4.601 4.556 0.001 0.000 0.352 243 H C 0.958 176.300 175.328 0.022 0.000 1.125 243 H CA -0.713 55.360 56.048 0.043 0.000 1.379 243 H CB 1.578 31.421 29.762 0.136 0.000 1.464 243 H HN 0.650 nan 8.280 nan 0.000 0.563 244 I N 4.649 125.263 120.570 0.073 0.000 2.248 244 I HA -0.278 3.893 4.170 0.001 0.000 0.248 244 I C 1.765 177.742 176.117 -0.235 0.000 1.107 244 I CA 1.211 62.463 61.300 -0.080 0.000 1.373 244 I CB -0.250 37.748 38.000 -0.005 0.000 1.055 244 I HN 0.577 nan 8.210 nan 0.000 0.418 245 V N 0.388 119.956 119.914 -0.577 0.000 2.427 245 V HA -0.259 3.862 4.120 0.001 0.000 0.248 245 V C 2.376 178.358 176.094 -0.186 0.000 1.051 245 V CA 2.036 64.126 62.300 -0.349 0.000 1.048 245 V CB -0.822 30.778 31.823 -0.371 0.000 0.666 245 V HN 0.475 nan 8.190 nan 0.000 0.456 246 E N 0.403 120.449 120.200 -0.258 0.000 2.072 246 E HA -0.158 4.192 4.350 0.001 0.000 0.191 246 E C 2.382 178.921 176.600 -0.100 0.000 0.985 246 E CA 1.238 57.498 56.400 -0.232 0.000 0.801 246 E CB -0.339 29.173 29.700 -0.313 0.000 0.750 246 E HN 0.593 nan 8.360 nan 0.000 0.452 247 A N 1.734 124.500 122.820 -0.089 0.000 1.883 247 A HA -0.268 4.053 4.320 0.001 0.000 0.217 247 A C 1.955 179.522 177.584 -0.028 0.000 1.186 247 A CA 1.677 53.681 52.037 -0.055 0.000 0.624 247 A CB -0.522 18.453 19.000 -0.042 0.000 0.822 247 A HN 0.186 nan 8.150 nan 0.000 0.444 248 E N -1.732 118.453 120.200 -0.025 0.000 2.085 248 E HA -0.240 4.110 4.350 0.001 0.000 0.194 248 E C 1.908 178.519 176.600 0.018 0.000 0.994 248 E CA 1.558 57.952 56.400 -0.011 0.000 0.801 248 E CB -0.359 29.332 29.700 -0.014 0.000 0.743 248 E HN 0.812 nan 8.360 nan 0.000 0.453 249 Y N 1.501 121.751 120.300 -0.082 0.000 2.145 249 Y HA -0.197 4.353 4.550 0.001 0.000 0.286 249 Y C 2.060 177.913 175.900 -0.078 0.000 1.145 249 Y CA 1.312 59.370 58.100 -0.070 0.000 1.148 249 Y CB -0.047 38.371 38.460 -0.070 0.000 0.981 249 Y HN -0.061 nan 8.280 nan 0.000 0.507 250 L N -1.179 120.132 121.223 0.147 0.000 2.083 250 L HA -0.241 4.099 4.340 0.001 0.000 0.209 250 L C 2.262 179.101 176.870 -0.051 0.000 1.083 250 L CA 1.095 55.958 54.840 0.039 0.000 0.752 250 L CB -0.728 41.316 42.059 -0.025 0.000 0.899 250 L HN 0.160 nan 8.230 nan 0.000 0.433 251 V N -0.569 119.310 119.914 -0.057 0.000 2.283 251 V HA -0.185 3.936 4.120 0.001 0.000 0.243 251 V C 2.477 178.516 176.094 -0.091 0.000 1.039 251 V CA 1.548 63.808 62.300 -0.068 0.000 1.016 251 V CB -0.374 31.418 31.823 -0.050 0.000 0.650 251 V HN 0.407 nan 8.190 nan 0.000 0.449 252 E N -0.272 119.856 120.200 -0.120 0.000 2.107 252 E HA -0.059 4.292 4.350 0.001 0.000 0.191 252 E C 2.047 178.516 176.600 -0.219 0.000 0.982 252 E CA 1.036 57.344 56.400 -0.152 0.000 0.809 252 E CB 0.002 29.609 29.700 -0.155 0.000 0.756 252 E HN 0.448 nan 8.360 nan 0.000 0.459 253 I N -0.343 120.026 120.570 -0.334 0.000 3.172 253 I HA 0.098 4.268 4.170 0.001 0.000 0.278 253 I C 1.689 177.681 176.117 -0.209 0.000 1.174 253 I CA 0.445 61.514 61.300 -0.385 0.000 1.445 253 I CB -0.696 36.777 38.000 -0.879 0.000 1.175 253 I HN -0.140 nan 8.210 nan 0.000 0.447 254 A N 0.324 123.058 122.820 -0.144 0.000 2.460 254 A HA 0.503 4.823 4.320 0.001 0.000 0.258 254 A C 1.579 179.125 177.584 -0.063 0.000 1.300 254 A CA 0.402 52.396 52.037 -0.072 0.000 0.913 254 A CB -0.713 18.267 19.000 -0.033 0.000 1.031 254 A HN 0.490 nan 8.150 nan 0.000 0.512 255 G N -0.552 108.204 108.800 -0.074 0.000 2.305 255 G HA2 0.026 3.987 3.960 0.001 0.000 0.287 255 G HA3 0.026 3.987 3.960 0.001 0.000 0.287 255 G C 0.500 175.367 174.900 -0.056 0.000 1.036 255 G CA 0.578 45.644 45.100 -0.057 0.000 0.887 255 G HN 1.573 nan 8.290 nan 0.000 0.505 256 A N -0.111 122.667 122.820 -0.071 0.000 2.366 256 A HA 0.710 5.030 4.320 0.001 0.000 0.249 256 A C -1.413 176.128 177.584 -0.071 0.000 1.084 256 A CA -0.970 51.011 52.037 -0.093 0.000 0.794 256 A CB 0.439 19.369 19.000 -0.117 0.000 1.034 256 A HN 0.229 nan 8.150 nan 0.000 0.491 257 P HA 0.205 nan 4.420 nan 0.000 0.271 257 P C 0.425 177.724 177.300 -0.001 0.000 1.220 257 P CA -0.196 62.898 63.100 -0.009 0.000 0.768 257 P CB 0.533 32.268 31.700 0.058 0.000 0.848 258 R N 2.175 122.679 120.500 0.007 0.000 2.185 258 R HA -0.240 4.101 4.340 0.001 0.000 0.247 258 R C 1.882 178.199 176.300 0.028 0.000 1.159 258 R CA 1.538 57.642 56.100 0.007 0.000 0.988 258 R CB -0.321 29.983 30.300 0.006 0.000 0.871 258 R HN 0.625 nan 8.270 nan 0.000 0.458 259 E N 1.552 121.790 120.200 0.062 0.000 2.219 259 E HA -0.218 4.133 4.350 0.001 0.000 0.198 259 E C 1.851 178.522 176.600 0.117 0.000 0.998 259 E CA 1.390 57.849 56.400 0.098 0.000 0.818 259 E CB -0.210 29.583 29.700 0.156 0.000 0.741 259 E HN 0.603 nan 8.360 nan 0.000 0.477 260 I N -1.817 118.803 120.570 0.083 0.000 2.614 260 I HA -0.151 4.019 4.170 0.001 0.000 0.258 260 I C 1.871 178.006 176.117 0.029 0.000 1.189 260 I CA 0.782 62.113 61.300 0.052 0.000 1.462 260 I CB -0.205 37.753 38.000 -0.071 0.000 1.092 260 I HN 0.055 nan 8.210 nan 0.000 0.442 261 L N 1.340 122.574 121.223 0.019 0.000 2.362 261 L HA -0.075 4.265 4.340 0.001 0.000 0.219 261 L C 2.741 179.623 176.870 0.021 0.000 1.134 261 L CA 1.357 56.203 54.840 0.012 0.000 0.807 261 L CB -0.457 41.605 42.059 0.005 0.000 0.927 261 L HN 0.502 nan 8.230 nan 0.000 0.447 262 R N -2.529 117.990 120.500 0.031 0.000 2.310 262 R HA 0.116 4.456 4.340 0.001 0.000 0.199 262 R C 1.678 177.998 176.300 0.032 0.000 0.891 262 R CA 0.101 56.218 56.100 0.028 0.000 1.060 262 R CB -0.239 30.074 30.300 0.022 0.000 1.188 262 R HN -0.037 nan 8.270 nan 0.000 0.607 263 V N 1.851 121.796 119.914 0.052 0.000 2.446 263 V HA -0.016 4.105 4.120 0.001 0.000 0.244 263 V C 0.531 176.660 176.094 0.059 0.000 1.039 263 V CA 1.605 63.939 62.300 0.057 0.000 1.045 263 V CB -0.370 31.507 31.823 0.091 0.000 0.681 263 V HN 0.377 nan 8.190 nan 0.000 0.459 264 N N -0.185 118.554 118.700 0.065 0.000 2.214 264 N HA 0.217 4.958 4.740 0.001 0.000 0.214 264 N C -0.078 175.447 175.510 0.025 0.000 1.132 264 N CA 0.037 53.113 53.050 0.043 0.000 0.856 264 N CB 0.964 39.474 38.487 0.037 0.000 1.020 264 N HN 0.492 nan 8.380 nan 0.000 0.509 265 V N 0.000 119.931 119.914 0.028 0.000 2.409 265 V HA 0.000 4.120 4.120 0.001 0.000 0.244 265 V CA 0.000 62.320 62.300 0.034 0.000 1.235 265 V CB 0.000 31.845 31.823 0.036 0.000 1.184 265 V HN 0.000 nan 8.190 nan 0.000 0.556