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 3cc4_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKQDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 Q N 0.922 120.683 119.800 -0.065 0.000 2.342 2 Q HA 0.852 5.192 4.340 -0.000 0.000 0.267 2 Q C -1.161 174.780 176.000 -0.099 0.000 1.038 2 Q CA -0.722 55.034 55.803 -0.078 0.000 0.832 2 Q CB 1.938 30.639 28.738 -0.060 0.000 1.323 2 Q HN 0.634 nan 8.270 nan 0.000 0.448 3 A N 1.569 124.316 122.820 -0.120 0.000 2.319 3 A HA 0.647 4.967 4.320 -0.000 0.000 0.310 3 A C -0.627 176.891 177.584 -0.110 0.000 1.152 3 A CA -0.809 51.150 52.037 -0.130 0.000 0.783 3 A CB 0.933 19.810 19.000 -0.206 0.000 1.184 3 A HN 0.677 nan 8.150 nan 0.000 0.474 4 T N 3.669 118.169 114.554 -0.091 0.000 2.779 4 T HA 0.359 4.709 4.350 -0.000 0.000 0.296 4 T C 0.350 174.918 174.700 -0.220 0.000 0.938 4 T CA 0.505 62.496 62.100 -0.180 0.000 1.119 4 T CB -0.354 68.381 68.868 -0.220 0.000 0.891 4 T HN 0.425 nan 8.240 nan 0.000 0.526 5 I N 3.406 123.828 120.570 -0.246 0.000 2.519 5 I HA 0.320 4.490 4.170 -0.000 0.000 0.287 5 I C -0.431 175.500 176.117 -0.311 0.000 1.047 5 I CA -0.625 60.582 61.300 -0.155 0.000 1.381 5 I CB 0.517 38.464 38.000 -0.089 0.000 1.417 5 I HN 0.551 nan 8.210 nan 0.000 0.540 6 Y N 2.853 123.145 120.300 -0.014 0.000 2.429 6 Y HA 0.304 4.854 4.550 -0.000 0.000 0.342 6 Y C -0.022 175.888 175.900 0.017 0.000 1.004 6 Y CA -1.067 57.032 58.100 -0.001 0.000 1.075 6 Y CB 1.360 39.816 38.460 -0.007 0.000 1.214 6 Y HN 0.625 nan 8.280 nan 0.000 0.455 7 D N 0.304 120.808 120.400 0.173 0.000 2.451 7 D HA 0.185 4.825 4.640 -0.000 0.000 0.259 7 D C 0.518 176.906 176.300 0.147 0.000 1.201 7 D CA -0.559 53.517 54.000 0.127 0.000 1.028 7 D CB 0.789 41.638 40.800 0.082 0.000 1.095 7 D HN 0.511 nan 8.370 nan 0.000 0.539 8 L N -0.451 120.849 121.223 0.128 0.000 2.633 8 L HA -0.026 4.314 4.340 -0.000 0.000 0.235 8 L C 0.622 177.553 176.870 0.102 0.000 1.163 8 L CA 0.790 55.709 54.840 0.131 0.000 0.859 8 L CB -0.461 41.669 42.059 0.117 0.000 0.973 8 L HN 0.409 nan 8.230 nan 0.000 0.451 9 D N -0.382 120.075 120.400 0.094 0.000 2.407 9 D HA 0.113 4.753 4.640 -0.000 0.000 0.208 9 D C 1.538 177.888 176.300 0.084 0.000 1.083 9 D CA 0.928 54.973 54.000 0.075 0.000 0.844 9 D CB 1.099 41.936 40.800 0.061 0.000 0.967 9 D HN 0.301 nan 8.370 nan 0.000 0.506 10 G N 1.582 110.453 108.800 0.119 0.000 2.132 10 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.234 10 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.234 10 G C 0.133 175.182 174.900 0.248 0.000 0.989 10 G CA -0.369 44.810 45.100 0.131 0.000 0.676 10 G HN 0.160 nan 8.290 nan 0.000 0.522 11 N N 0.784 119.619 118.700 0.226 0.000 2.472 11 N HA 0.563 5.303 4.740 -0.000 0.000 0.289 11 N C 0.663 176.247 175.510 0.123 0.000 1.156 11 N CA 0.356 53.513 53.050 0.179 0.000 0.940 11 N CB 1.149 39.687 38.487 0.085 0.000 1.200 11 N HN 0.472 nan 8.380 nan 0.000 0.511 12 T N -2.127 112.404 114.554 -0.038 0.000 2.926 12 T HA 0.097 4.447 4.350 -0.000 0.000 0.307 12 T C 0.013 174.614 174.700 -0.164 0.000 1.059 12 T CA -0.167 61.760 62.100 -0.288 0.000 1.122 12 T CB 0.764 69.472 68.868 -0.267 0.000 0.972 12 T HN 0.358 nan 8.240 nan 0.000 0.545 13 D N 1.422 121.704 120.400 -0.198 0.000 2.997 13 D HA 0.375 5.015 4.640 -0.000 0.000 0.362 13 D C 0.788 177.024 176.300 -0.107 0.000 1.298 13 D CA 0.580 54.518 54.000 -0.103 0.000 0.756 13 D CB 0.048 40.818 40.800 -0.051 0.000 1.216 13 D HN 1.206 nan 8.370 nan 0.000 0.496 14 G N 1.644 110.370 108.800 -0.124 0.000 2.587 14 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.212 14 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.212 14 G C -0.792 174.031 174.900 -0.129 0.000 1.327 14 G CA -0.153 44.885 45.100 -0.103 0.000 0.898 14 G HN 0.400 nan 8.290 nan 0.000 0.551 15 E N -2.308 117.832 120.200 -0.099 0.000 2.381 15 E HA 0.599 4.949 4.350 -0.000 0.000 0.286 15 E C -1.088 175.465 176.600 -0.078 0.000 0.960 15 E CA -1.154 55.186 56.400 -0.101 0.000 0.793 15 E CB 1.836 31.475 29.700 -0.102 0.000 1.225 15 E HN 0.925 nan 8.360 nan 0.000 0.420 16 V N 1.072 120.936 119.914 -0.083 0.000 3.019 16 V HA 0.317 4.437 4.120 -0.000 0.000 0.317 16 V C -0.571 175.470 176.094 -0.088 0.000 1.094 16 V CA -1.011 61.245 62.300 -0.074 0.000 1.000 16 V CB 1.901 33.684 31.823 -0.066 0.000 1.060 16 V HN 0.722 nan 8.190 nan 0.000 0.443 17 D N 2.091 122.445 120.400 -0.076 0.000 2.417 17 D HA 0.256 4.896 4.640 -0.000 0.000 0.250 17 D C -0.209 176.022 176.300 -0.114 0.000 1.166 17 D CA -0.023 53.929 54.000 -0.079 0.000 0.881 17 D CB 0.808 41.577 40.800 -0.052 0.000 1.164 17 D HN 0.351 nan 8.370 nan 0.000 0.467 18 L N 5.676 126.812 121.223 -0.145 0.000 2.369 18 L HA 0.253 4.593 4.340 -0.000 0.000 0.279 18 L C -2.097 174.699 176.870 -0.122 0.000 1.108 18 L CA -1.244 53.452 54.840 -0.240 0.000 0.852 18 L CB 0.134 42.026 42.059 -0.279 0.000 1.169 18 L HN 0.226 nan 8.230 nan 0.000 0.452 19 P HA 0.009 nan 4.420 nan 0.000 0.269 19 P C -0.143 177.251 177.300 0.156 0.000 1.217 19 P CA -0.118 63.024 63.100 0.070 0.000 0.783 19 P CB 0.660 32.425 31.700 0.108 0.000 0.898 20 D N 0.608 121.060 120.400 0.086 0.000 2.172 20 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 20 D C 1.714 178.049 176.300 0.059 0.000 0.999 20 D CA 1.496 55.533 54.000 0.063 0.000 0.856 20 D CB -0.687 40.130 40.800 0.028 0.000 0.934 20 D HN 0.277 nan 8.370 nan 0.000 0.453 21 V N -1.750 118.186 119.914 0.036 0.000 2.720 21 V HA -0.181 3.939 4.120 -0.000 0.000 0.256 21 V C 1.807 177.792 176.094 -0.182 0.000 1.082 21 V CA 1.184 63.427 62.300 -0.095 0.000 1.101 21 V CB -1.181 30.527 31.823 -0.191 0.000 0.693 21 V HN -0.012 nan 8.190 nan 0.000 0.479 22 F N 0.883 120.799 119.950 -0.057 0.000 2.802 22 F HA 0.228 4.755 4.527 -0.000 0.000 0.300 22 F C 2.094 177.872 175.800 -0.036 0.000 1.168 22 F CA 0.875 58.841 58.000 -0.057 0.000 1.433 22 F CB -0.225 38.721 39.000 -0.091 0.000 1.115 22 F HN 0.250 nan 8.300 nan 0.000 0.582 23 E N -1.117 119.137 120.200 0.090 0.000 2.538 23 E HA 0.088 4.438 4.350 -0.000 0.000 0.207 23 E C 0.181 176.789 176.600 0.014 0.000 1.002 23 E CA -0.050 56.381 56.400 0.052 0.000 0.952 23 E CB 0.435 30.162 29.700 0.046 0.000 1.031 23 E HN 0.017 nan 8.360 nan 0.000 0.476 24 T N 4.290 118.835 114.554 -0.015 0.000 2.853 24 T HA 0.084 4.434 4.350 -0.000 0.000 0.298 24 T C -2.271 172.418 174.700 -0.019 0.000 0.978 24 T CA -1.104 60.979 62.100 -0.029 0.000 1.152 24 T CB 0.560 69.391 68.868 -0.062 0.000 0.914 24 T HN 0.033 nan 8.240 nan 0.000 0.539 25 P HA 0.054 nan 4.420 nan 0.000 0.263 25 P C -0.197 177.098 177.300 -0.008 0.000 1.195 25 P CA -0.243 62.855 63.100 -0.004 0.000 0.762 25 P CB 0.257 31.955 31.700 -0.002 0.000 0.799 26 V N 5.264 125.177 119.914 -0.002 0.000 2.509 26 V HA -0.033 4.087 4.120 -0.000 0.000 0.297 26 V C 1.248 177.342 176.094 -0.001 0.000 1.014 26 V CA 0.734 63.033 62.300 -0.001 0.000 1.127 26 V CB -0.742 31.086 31.823 0.009 0.000 0.925 26 V HN 0.536 nan 8.190 nan 0.000 0.480 27 R N 3.303 123.800 120.500 -0.005 0.000 2.513 27 R HA 0.274 4.614 4.340 -0.000 0.000 0.283 27 R C 1.249 177.547 176.300 -0.002 0.000 1.535 27 R CA 0.420 56.518 56.100 -0.003 0.000 1.315 27 R CB 0.931 31.226 30.300 -0.007 0.000 1.163 27 R HN 0.851 nan 8.270 nan 0.000 0.573 28 S N 1.369 117.071 115.700 0.002 0.000 2.419 28 S HA -0.212 4.258 4.470 -0.000 0.000 0.233 28 S C 1.423 176.025 174.600 0.003 0.000 1.016 28 S CA 1.428 59.631 58.200 0.004 0.000 0.974 28 S CB -0.165 63.040 63.200 0.008 0.000 0.786 28 S HN 0.739 nan 8.310 nan 0.000 0.492 29 D N 1.782 122.183 120.400 0.002 0.000 2.183 29 D HA -0.086 4.554 4.640 -0.000 0.000 0.203 29 D C 1.998 178.298 176.300 -0.000 0.000 0.969 29 D CA 0.737 54.738 54.000 0.001 0.000 0.842 29 D CB -0.422 40.379 40.800 0.001 0.000 0.957 29 D HN 0.481 nan 8.370 nan 0.000 0.484 30 L N 0.021 121.242 121.223 -0.002 0.000 2.209 30 L HA 0.068 4.408 4.340 -0.000 0.000 0.207 30 L C 2.734 179.601 176.870 -0.004 0.000 1.094 30 L CA 0.274 55.111 54.840 -0.004 0.000 0.790 30 L CB -0.112 41.943 42.059 -0.007 0.000 0.932 30 L HN -0.058 nan 8.230 nan 0.000 0.447 31 I N -0.088 120.479 120.570 -0.004 0.000 2.252 31 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 31 I C 2.582 178.699 176.117 0.000 0.000 1.102 31 I CA 1.415 62.713 61.300 -0.004 0.000 1.385 31 I CB -0.670 37.329 38.000 -0.003 0.000 1.064 31 I HN 0.230 nan 8.210 nan 0.000 0.414 32 G N 0.505 109.306 108.800 0.002 0.000 2.432 32 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 32 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 32 G C 1.716 176.618 174.900 0.003 0.000 1.135 32 G CA 0.593 45.694 45.100 0.003 0.000 0.767 32 G HN 0.293 nan 8.290 nan 0.000 0.550 33 K N 0.376 120.776 120.400 0.001 0.000 2.103 33 K HA 0.158 4.478 4.320 -0.000 0.000 0.204 33 K C 2.728 179.329 176.600 0.002 0.000 1.052 33 K CA 0.985 57.273 56.287 0.001 0.000 0.945 33 K CB -0.189 32.311 32.500 0.000 0.000 0.722 33 K HN 0.206 nan 8.250 nan 0.000 0.443 34 A N 0.377 123.197 122.820 0.000 0.000 1.968 34 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 34 A C 2.070 179.655 177.584 0.002 0.000 1.169 34 A CA 1.050 53.087 52.037 0.000 0.000 0.638 34 A CB -0.212 18.787 19.000 -0.002 0.000 0.812 34 A HN 0.152 nan 8.150 nan 0.000 0.446 35 V N -0.495 119.420 119.914 0.003 0.000 2.591 35 V HA -0.128 3.992 4.120 -0.000 0.000 0.249 35 V C 2.521 178.619 176.094 0.006 0.000 1.053 35 V CA 1.798 64.101 62.300 0.005 0.000 1.068 35 V CB -0.694 31.132 31.823 0.006 0.000 0.689 35 V HN 0.531 nan 8.190 nan 0.000 0.462 36 R N 0.027 120.531 120.500 0.006 0.000 2.096 36 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 36 R C 2.347 178.651 176.300 0.008 0.000 1.127 36 R CA 1.533 57.637 56.100 0.007 0.000 0.968 36 R CB -0.369 29.935 30.300 0.006 0.000 0.861 36 R HN 0.527 nan 8.270 nan 0.000 0.440 37 A N 0.414 123.237 122.820 0.007 0.000 1.898 37 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 37 A C 2.260 179.849 177.584 0.008 0.000 1.181 37 A CA 1.498 53.539 52.037 0.007 0.000 0.620 37 A CB -0.573 18.430 19.000 0.005 0.000 0.819 37 A HN 0.442 nan 8.150 nan 0.000 0.442 38 A N -0.670 122.155 122.820 0.008 0.000 1.930 38 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 38 A C 2.114 179.704 177.584 0.010 0.000 1.175 38 A CA 1.614 53.656 52.037 0.009 0.000 0.627 38 A CB -0.525 18.479 19.000 0.008 0.000 0.815 38 A HN 0.642 nan 8.150 nan 0.000 0.443 39 Q N -0.822 118.984 119.800 0.010 0.000 2.167 39 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 39 Q C 2.351 178.359 176.000 0.013 0.000 0.970 39 Q CA 1.175 56.984 55.803 0.011 0.000 0.855 39 Q CB -0.291 28.453 28.738 0.009 0.000 0.911 39 Q HN 0.687 nan 8.270 nan 0.000 0.438 40 A N 1.306 124.134 122.820 0.015 0.000 1.930 40 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 40 A C 1.648 179.245 177.584 0.021 0.000 1.176 40 A CA 1.017 53.065 52.037 0.020 0.000 0.632 40 A CB -0.247 18.765 19.000 0.019 0.000 0.819 40 A HN 0.258 nan 8.150 nan 0.000 0.445 41 N N 0.291 119.001 118.700 0.017 0.000 2.520 41 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 41 N C 1.479 177.000 175.510 0.018 0.000 1.068 41 N CA 1.367 54.427 53.050 0.017 0.000 0.911 41 N CB -0.304 38.190 38.487 0.013 0.000 0.961 41 N HN 0.804 nan 8.380 nan 0.000 0.446 42 R N -0.524 119.986 120.500 0.018 0.000 2.334 42 R HA 0.253 4.593 4.340 -0.000 0.000 0.216 42 R C -0.061 176.252 176.300 0.021 0.000 0.905 42 R CA -0.259 55.852 56.100 0.017 0.000 1.064 42 R CB 0.197 30.505 30.300 0.014 0.000 1.046 42 R HN -0.241 nan 8.270 nan 0.000 0.508 43 K N 2.358 122.774 120.400 0.027 0.000 2.298 43 K HA 0.117 4.436 4.320 -0.000 0.000 0.280 43 K C -0.424 176.208 176.600 0.053 0.000 1.032 43 K CA 0.038 56.347 56.287 0.036 0.000 0.958 43 K CB 1.101 33.629 32.500 0.046 0.000 0.978 43 K HN 0.189 nan 8.250 nan 0.000 0.472 44 Q N 1.539 121.375 119.800 0.060 0.000 2.259 44 Q HA 0.163 4.503 4.340 -0.000 0.000 0.246 44 Q C -0.638 175.454 176.000 0.153 0.000 0.920 44 Q CA -0.717 55.133 55.803 0.080 0.000 0.895 44 Q CB 1.019 29.792 28.738 0.058 0.000 1.220 44 Q HN 0.461 nan 8.270 nan 0.000 0.439 45 D N 1.834 122.309 120.400 0.124 0.000 2.424 45 D HA 0.140 4.780 4.640 -0.000 0.000 0.244 45 D C -0.723 175.693 176.300 0.193 0.000 1.134 45 D CA 0.624 54.697 54.000 0.123 0.000 0.881 45 D CB 0.386 41.212 40.800 0.044 0.000 1.191 45 D HN 0.378 nan 8.370 nan 0.000 0.445 46 Y N -0.891 119.410 120.300 0.002 0.000 2.677 46 Y HA 0.755 5.305 4.550 -0.000 0.000 0.334 46 Y C -0.202 175.699 175.900 0.002 0.000 1.154 46 Y CA -1.155 56.947 58.100 0.003 0.000 1.070 46 Y CB 1.643 40.105 38.460 0.003 0.000 1.294 46 Y HN 0.486 nan 8.280 nan 0.000 0.475 47 G N 0.368 109.186 108.800 0.029 0.000 2.376 47 G HA2 0.427 4.387 3.960 -0.000 0.000 0.302 47 G HA3 0.427 4.387 3.960 -0.000 0.000 0.302 47 G C -1.507 173.407 174.900 0.024 0.000 1.586 47 G CA -0.591 44.463 45.100 -0.077 0.000 0.907 47 G HN 1.168 nan 8.290 nan 0.000 0.655 48 S N 0.605 116.313 115.700 0.013 0.000 2.603 48 S HA 0.473 4.943 4.470 -0.000 0.000 0.268 48 S C 0.176 174.780 174.600 0.006 0.000 1.317 48 S CA -0.446 57.769 58.200 0.025 0.000 1.012 48 S CB 1.615 64.828 63.200 0.021 0.000 0.926 48 S HN 0.721 nan 8.310 nan 0.000 0.539 49 D N 1.087 121.500 120.400 0.021 0.000 2.531 49 D HA -0.034 4.606 4.640 -0.000 0.000 0.239 49 D C 1.204 177.503 176.300 -0.002 0.000 1.144 49 D CA 0.235 54.252 54.000 0.029 0.000 0.869 49 D CB 0.500 41.333 40.800 0.055 0.000 1.160 49 D HN 0.610 nan 8.370 nan 0.000 0.484 50 E N 3.125 123.298 120.200 -0.044 0.000 2.171 50 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 50 E C 0.880 177.312 176.600 -0.280 0.000 0.997 50 E CA 1.219 57.506 56.400 -0.188 0.000 0.810 50 E CB -0.082 29.448 29.700 -0.283 0.000 0.738 50 E HN 0.695 nan 8.360 nan 0.000 0.467 51 Y N -0.146 120.149 120.300 -0.008 0.000 2.485 51 Y HA 0.313 4.863 4.550 -0.000 0.000 0.260 51 Y C 0.727 176.622 175.900 -0.009 0.000 1.173 51 Y CA -0.475 57.620 58.100 -0.010 0.000 1.252 51 Y CB 0.646 39.101 38.460 -0.008 0.000 1.123 51 Y HN -0.138 nan 8.280 nan 0.000 0.524 52 A N 0.565 123.448 122.820 0.105 0.000 2.515 52 A HA 0.400 4.720 4.320 -0.000 0.000 0.263 52 A C 1.537 179.150 177.584 0.049 0.000 1.096 52 A CA 0.972 53.048 52.037 0.066 0.000 0.769 52 A CB -0.880 18.143 19.000 0.039 0.000 1.040 52 A HN 0.875 nan 8.150 nan 0.000 0.505 53 G N 1.430 110.259 108.800 0.048 0.000 2.199 53 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 53 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 53 G C 0.578 175.503 174.900 0.042 0.000 0.982 53 G CA 0.488 45.608 45.100 0.032 0.000 0.632 53 G HN 0.818 nan 8.290 nan 0.000 0.529 54 L N -0.230 121.042 121.223 0.083 0.000 2.640 54 L HA 0.305 4.645 4.340 -0.000 0.000 0.230 54 L C 1.692 178.611 176.870 0.082 0.000 1.123 54 L CA -0.159 54.745 54.840 0.106 0.000 0.900 54 L CB 0.226 42.409 42.059 0.207 0.000 1.146 54 L HN 0.092 nan 8.230 nan 0.000 0.484 55 R N 0.454 120.985 120.500 0.051 0.000 4.138 55 R HA 0.185 4.525 4.340 -0.000 0.000 0.206 55 R C -0.204 176.091 176.300 -0.008 0.000 1.667 55 R CA 0.067 56.167 56.100 0.000 0.000 1.481 55 R CB 0.025 30.319 30.300 -0.009 0.000 1.388 55 R HN -0.086 nan 8.270 nan 0.000 0.776 56 T N 0.017 114.566 114.554 -0.008 0.000 3.047 56 T HA 0.273 4.623 4.350 -0.000 0.000 0.340 56 T C -2.433 172.253 174.700 -0.023 0.000 1.421 56 T CA -1.246 60.844 62.100 -0.016 0.000 1.090 56 T CB 1.675 70.536 68.868 -0.012 0.000 1.292 56 T HN 0.152 nan 8.240 nan 0.000 0.480 57 P HA 0.383 nan 4.420 nan 0.000 0.258 57 P C 0.258 177.522 177.300 -0.061 0.000 1.416 57 P CA -0.214 62.861 63.100 -0.042 0.000 0.927 57 P CB -0.306 31.369 31.700 -0.041 0.000 1.444 58 A N 0.655 123.438 122.820 -0.061 0.000 2.598 58 A HA -0.039 4.281 4.320 -0.000 0.000 0.239 58 A C 0.311 177.826 177.584 -0.116 0.000 1.032 58 A CA 0.716 52.700 52.037 -0.089 0.000 0.760 58 A CB -0.277 18.686 19.000 -0.062 0.000 0.946 58 A HN 0.345 nan 8.150 nan 0.000 0.512 59 E N 1.269 121.352 120.200 -0.194 0.000 2.312 59 E HA 0.488 4.838 4.350 -0.000 0.000 0.267 59 E C -0.638 175.774 176.600 -0.314 0.000 0.894 59 E CA -0.563 55.706 56.400 -0.219 0.000 0.773 59 E CB 1.853 31.418 29.700 -0.225 0.000 1.241 59 E HN 0.666 nan 8.360 nan 0.000 0.432 60 S N 1.957 117.525 115.700 -0.220 0.000 2.562 60 S HA 0.211 4.681 4.470 -0.000 0.000 0.275 60 S C 0.359 174.826 174.600 -0.221 0.000 1.281 60 S CA -0.317 57.776 58.200 -0.178 0.000 1.045 60 S CB 0.266 63.421 63.200 -0.074 0.000 0.962 60 S HN 0.520 nan 8.310 nan 0.000 0.503 61 F N 3.687 123.593 119.950 -0.073 0.000 2.661 61 F HA 0.236 4.763 4.527 -0.000 0.000 0.298 61 F C 1.904 177.611 175.800 -0.156 0.000 1.137 61 F CA 0.749 58.699 58.000 -0.083 0.000 1.454 61 F CB -0.328 38.643 39.000 -0.049 0.000 1.103 61 F HN 0.982 nan 8.300 nan 0.000 0.577 62 G N 0.053 108.768 108.800 -0.141 0.000 2.593 62 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.237 62 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.237 62 G C -0.219 174.434 174.900 -0.411 0.000 1.312 62 G CA -0.460 44.328 45.100 -0.520 0.000 0.896 62 G HN 0.171 nan 8.290 nan 0.000 0.574 63 S N 0.445 116.009 115.700 -0.226 0.000 2.580 63 S HA 0.579 5.049 4.470 -0.000 0.000 0.274 63 S C 1.294 175.917 174.600 0.038 0.000 1.329 63 S CA 1.261 59.508 58.200 0.079 0.000 1.036 63 S CB 1.179 64.464 63.200 0.141 0.000 0.919 63 S HN 2.473 nan 8.310 nan 0.000 0.515 64 G N 2.116 110.946 108.800 0.051 0.000 2.905 64 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.196 64 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.196 64 G C 0.494 175.388 174.900 -0.011 0.000 1.044 64 G CA -0.160 44.949 45.100 0.014 0.000 0.778 64 G HN 0.678 nan 8.290 nan 0.000 0.474 65 R N 1.020 121.506 120.500 -0.022 0.000 2.507 65 R HA 0.526 4.866 4.340 -0.000 0.000 0.298 65 R C 1.412 177.696 176.300 -0.026 0.000 0.999 65 R CA 0.641 56.706 56.100 -0.058 0.000 1.082 65 R CB 0.285 30.494 30.300 -0.152 0.000 1.246 65 R HN 1.448 nan 8.270 nan 0.000 0.553 66 G N 0.987 109.793 108.800 0.010 0.000 2.198 66 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 66 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 66 G C -0.365 174.554 174.900 0.031 0.000 1.025 66 G CA 0.341 45.452 45.100 0.018 0.000 0.769 66 G HN 0.510 nan 8.290 nan 0.000 0.507 67 Q N -0.969 118.868 119.800 0.060 0.000 2.413 67 Q HA 0.734 5.074 4.340 -0.000 0.000 0.276 67 Q C 0.314 176.401 176.000 0.145 0.000 1.099 67 Q CA -0.350 55.503 55.803 0.084 0.000 0.814 67 Q CB 1.958 30.745 28.738 0.082 0.000 1.379 67 Q HN 0.837 nan 8.270 nan 0.000 0.436 68 A N 0.905 123.796 122.820 0.118 0.000 2.462 68 A HA 0.089 4.409 4.320 -0.000 0.000 0.243 68 A C -0.619 177.104 177.584 0.232 0.000 1.076 68 A CA 0.041 52.151 52.037 0.121 0.000 0.773 68 A CB -0.079 18.957 19.000 0.059 0.000 1.010 68 A HN 0.819 nan 8.150 nan 0.000 0.493 69 H N 1.325 120.422 119.070 0.045 0.000 3.563 69 H HA 0.243 4.799 4.556 -0.000 0.000 0.219 69 H C -0.605 174.741 175.328 0.030 0.000 1.771 69 H CA -0.453 55.623 56.048 0.045 0.000 1.458 69 H CB -0.474 29.307 29.762 0.032 0.000 1.796 69 H HN 0.288 nan 8.280 nan 0.000 0.652 70 V N 3.100 123.100 119.914 0.144 0.000 2.459 70 V HA 0.180 4.300 4.120 -0.000 0.000 0.295 70 V C -2.010 174.106 176.094 0.037 0.000 1.029 70 V CA -2.339 60.008 62.300 0.077 0.000 0.874 70 V CB 1.861 33.724 31.823 0.068 0.000 0.985 70 V HN 0.382 nan 8.190 nan 0.000 0.438 71 P HA 0.211 nan 4.420 nan 0.000 0.266 71 P C -0.683 176.587 177.300 -0.051 0.000 1.215 71 P CA 0.234 63.303 63.100 -0.052 0.000 0.763 71 P CB 0.336 32.011 31.700 -0.041 0.000 0.806 72 K N 2.705 123.038 120.400 -0.113 0.000 2.318 72 K HA 0.589 4.909 4.320 -0.000 0.000 0.249 72 K C -0.708 175.826 176.600 -0.110 0.000 0.942 72 K CA -0.845 55.402 56.287 -0.067 0.000 0.808 72 K CB 1.899 34.423 32.500 0.039 0.000 1.189 72 K HN 0.196 nan 8.250 nan 0.000 0.428 73 Q N 1.711 121.490 119.800 -0.036 0.000 2.271 73 Q HA 0.179 4.519 4.340 -0.000 0.000 0.268 73 Q C -1.564 174.445 176.000 0.015 0.000 1.021 73 Q CA -0.155 55.630 55.803 -0.030 0.000 0.802 73 Q CB 1.109 29.829 28.738 -0.030 0.000 1.282 73 Q HN 0.581 nan 8.270 nan 0.000 0.431 74 D N 3.635 124.055 120.400 0.034 0.000 2.708 74 D HA -0.196 4.443 4.640 -0.000 0.000 0.236 74 D C 0.471 176.812 176.300 0.069 0.000 1.146 74 D CA 1.792 55.822 54.000 0.051 0.000 0.662 74 D CB -1.243 39.574 40.800 0.029 0.000 1.059 74 D HN 1.161 nan 8.370 nan 0.000 0.428 75 G N -0.114 108.755 108.800 0.114 0.000 2.203 75 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.263 75 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.263 75 G C 0.279 175.231 174.900 0.086 0.000 1.012 75 G CA 0.769 45.944 45.100 0.125 0.000 0.749 75 G HN 0.647 nan 8.290 nan 0.000 0.512 76 R N -0.164 120.376 120.500 0.067 0.000 2.561 76 R HA 0.690 5.029 4.340 -0.000 0.000 0.297 76 R C 0.441 176.764 176.300 0.037 0.000 0.969 76 R CA 0.049 56.176 56.100 0.045 0.000 0.879 76 R CB 1.125 31.443 30.300 0.031 0.000 1.178 76 R HN 0.698 nan 8.270 nan 0.000 0.445 77 A N 3.533 126.374 122.820 0.036 0.000 2.462 77 A HA 0.491 4.811 4.320 -0.000 0.000 0.243 77 A C -0.269 177.323 177.584 0.013 0.000 1.076 77 A CA 0.075 52.128 52.037 0.027 0.000 0.773 77 A CB 0.452 19.471 19.000 0.031 0.000 1.010 77 A HN 0.772 nan 8.150 nan 0.000 0.493 78 R N -0.472 120.030 120.500 0.003 0.000 2.846 78 R HA 0.660 5.000 4.340 -0.000 0.000 0.263 78 R C 1.046 177.344 176.300 -0.004 0.000 1.080 78 R CA -0.089 56.011 56.100 -0.001 0.000 0.961 78 R CB 0.831 31.127 30.300 -0.006 0.000 1.231 78 R HN 0.946 nan 8.270 nan 0.000 0.465 79 R N -0.803 119.696 120.500 -0.002 0.000 1.252 79 R HA -0.232 4.108 4.340 -0.000 0.000 0.031 79 R C -0.156 176.140 176.300 -0.007 0.000 0.958 79 R CA 2.053 58.152 56.100 -0.002 0.000 1.965 79 R CB -1.889 28.409 30.300 -0.004 0.000 0.201 79 R HN 0.468 nan 8.270 nan 0.000 0.724 80 V N -0.295 119.614 119.914 -0.008 0.000 2.814 80 V HA 0.041 4.161 4.120 -0.000 0.000 0.307 80 V C -1.470 174.614 176.094 -0.016 0.000 1.089 80 V CA -0.063 62.230 62.300 -0.012 0.000 1.212 80 V CB 0.557 32.378 31.823 -0.004 0.000 0.912 80 V HN 0.308 nan 8.190 nan 0.000 0.497 81 P HA -0.193 nan 4.420 nan 0.000 0.218 81 P C 1.600 178.890 177.300 -0.015 0.000 1.146 81 P CA 1.766 64.848 63.100 -0.031 0.000 0.813 81 P CB -0.018 31.650 31.700 -0.054 0.000 0.778 82 Q N -0.974 118.821 119.800 -0.008 0.000 2.451 82 Q HA 0.110 4.450 4.340 -0.000 0.000 0.206 82 Q C 0.458 176.461 176.000 0.004 0.000 0.947 82 Q CA 0.359 56.161 55.803 -0.001 0.000 0.937 82 Q CB -0.256 28.484 28.738 0.002 0.000 1.025 82 Q HN 0.047 nan 8.270 nan 0.000 0.511 83 A N 1.164 123.986 122.820 0.003 0.000 2.306 83 A HA 0.513 4.833 4.320 -0.000 0.000 0.314 83 A C -0.170 177.418 177.584 0.006 0.000 1.164 83 A CA -0.630 51.411 52.037 0.007 0.000 0.822 83 A CB 1.171 20.176 19.000 0.008 0.000 1.130 83 A HN 0.113 nan 8.150 nan 0.000 0.496 84 V N 4.078 123.998 119.914 0.009 0.000 2.585 84 V HA 0.143 4.263 4.120 -0.000 0.000 0.296 84 V C 0.568 176.667 176.094 0.009 0.000 1.035 84 V CA 0.398 62.703 62.300 0.009 0.000 1.084 84 V CB 0.441 32.270 31.823 0.010 0.000 0.953 84 V HN 1.035 nan 8.190 nan 0.000 0.483 85 K N 1.208 121.613 120.400 0.008 0.000 3.512 85 K HA -0.137 4.183 4.320 -0.000 0.000 0.309 85 K C 0.572 177.176 176.600 0.008 0.000 1.350 85 K CA 1.098 57.391 56.287 0.009 0.000 0.960 85 K CB -1.923 30.583 32.500 0.010 0.000 1.290 85 K HN 1.010 nan 8.250 nan 0.000 0.454 86 G N 1.248 110.051 108.800 0.005 0.000 2.580 86 G HA2 0.403 4.363 3.960 -0.000 0.000 0.278 86 G HA3 0.403 4.363 3.960 -0.000 0.000 0.278 86 G C 0.238 175.137 174.900 -0.003 0.000 1.212 86 G CA -0.279 44.821 45.100 0.000 0.000 0.939 86 G HN 0.332 nan 8.290 nan 0.000 0.513 87 R N -1.078 119.416 120.500 -0.010 0.000 2.738 87 R HA 0.392 4.732 4.340 -0.000 0.000 0.268 87 R C -0.004 176.276 176.300 -0.033 0.000 1.062 87 R CA -0.274 55.814 56.100 -0.019 0.000 1.158 87 R CB 0.459 30.741 30.300 -0.030 0.000 1.046 87 R HN 0.271 nan 8.270 nan 0.000 0.493 88 S N 0.549 116.228 115.700 -0.036 0.000 2.465 88 S HA 0.306 4.776 4.470 -0.000 0.000 0.279 88 S C 1.144 175.691 174.600 -0.088 0.000 1.201 88 S CA -0.036 58.140 58.200 -0.040 0.000 1.053 88 S CB 1.099 64.288 63.200 -0.018 0.000 0.953 88 S HN 0.708 nan 8.310 nan 0.000 0.488 89 A N 4.736 127.478 122.820 -0.129 0.000 1.851 89 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 89 A C 0.842 178.139 177.584 -0.479 0.000 1.195 89 A CA 1.327 53.183 52.037 -0.301 0.000 0.622 89 A CB -0.414 18.397 19.000 -0.315 0.000 0.831 89 A HN 0.899 nan 8.150 nan 0.000 0.444 90 H N -0.413 118.646 119.070 -0.019 0.000 2.348 90 H HA 0.330 4.886 4.556 -0.000 0.000 0.232 90 H C -2.481 172.831 175.328 -0.028 0.000 1.419 90 H CA -1.911 54.121 56.048 -0.026 0.000 1.416 90 H CB -0.008 29.742 29.762 -0.020 0.000 1.510 90 H HN 0.480 nan 8.280 nan 0.000 0.507 91 P HA 0.276 nan 4.420 nan 0.000 0.277 91 P C -2.728 174.555 177.300 -0.029 0.000 1.271 91 P CA -1.654 61.449 63.100 0.005 0.000 0.795 91 P CB 0.650 32.339 31.700 -0.019 0.000 1.101 92 P HA 0.264 nan 4.420 nan 0.000 0.271 92 P C -0.572 176.592 177.300 -0.228 0.000 1.220 92 P CA 0.258 63.229 63.100 -0.215 0.000 0.768 92 P CB 0.336 31.838 31.700 -0.330 0.000 0.848 93 K N 1.363 121.623 120.400 -0.233 0.000 2.221 93 K HA 0.296 4.615 4.320 -0.000 0.000 0.258 93 K C 1.203 177.684 176.600 -0.198 0.000 0.944 93 K CA -0.513 55.672 56.287 -0.170 0.000 0.823 93 K CB 1.148 33.584 32.500 -0.107 0.000 1.113 93 K HN 0.211 nan 8.250 nan 0.000 0.431 94 T N 1.772 116.243 114.554 -0.139 0.000 2.833 94 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 94 T C 0.808 175.465 174.700 -0.072 0.000 1.054 94 T CA 1.564 63.605 62.100 -0.098 0.000 1.135 94 T CB -0.012 68.826 68.868 -0.050 0.000 0.869 94 T HN 0.540 nan 8.240 nan 0.000 0.466 95 E N 1.098 121.258 120.200 -0.067 0.000 2.409 95 E HA 0.031 4.381 4.350 -0.000 0.000 0.198 95 E C 0.925 177.497 176.600 -0.048 0.000 1.024 95 E CA 0.423 56.794 56.400 -0.048 0.000 0.861 95 E CB -0.039 29.634 29.700 -0.045 0.000 0.788 95 E HN 0.374 nan 8.360 nan 0.000 0.521 96 K N 1.985 122.344 120.400 -0.068 0.000 2.412 96 K HA -0.046 4.274 4.320 -0.000 0.000 0.281 96 K C -0.476 176.101 176.600 -0.037 0.000 1.027 96 K CA -0.208 56.043 56.287 -0.060 0.000 0.989 96 K CB 0.462 32.908 32.500 -0.090 0.000 0.935 96 K HN -0.140 nan 8.250 nan 0.000 0.475 97 D N 4.200 124.586 120.400 -0.024 0.000 2.344 97 D HA 0.044 4.684 4.640 -0.000 0.000 0.253 97 D C 0.162 176.460 176.300 -0.003 0.000 1.255 97 D CA 0.182 54.176 54.000 -0.010 0.000 0.894 97 D CB 0.549 41.343 40.800 -0.008 0.000 1.067 97 D HN 0.496 nan 8.370 nan 0.000 0.492 98 R N 1.521 122.027 120.500 0.009 0.000 2.388 98 R HA 0.088 4.428 4.340 -0.000 0.000 0.247 98 R C 0.469 176.783 176.300 0.024 0.000 0.931 98 R CA -0.212 55.903 56.100 0.025 0.000 1.082 98 R CB 0.336 30.666 30.300 0.050 0.000 1.135 98 R HN 0.366 nan 8.270 nan 0.000 0.525 99 S N -0.156 115.553 115.700 0.015 0.000 2.565 99 S HA 0.481 4.951 4.470 -0.000 0.000 0.290 99 S C -0.183 174.422 174.600 0.009 0.000 1.150 99 S CA -0.816 57.392 58.200 0.013 0.000 1.058 99 S CB 1.486 64.692 63.200 0.011 0.000 1.032 99 S HN 0.057 nan 8.310 nan 0.000 0.510 100 L N 2.121 123.349 121.223 0.009 0.000 2.313 100 L HA 0.517 4.857 4.340 -0.000 0.000 0.283 100 L C -0.547 176.326 176.870 0.005 0.000 1.013 100 L CA -0.789 54.055 54.840 0.007 0.000 0.816 100 L CB 1.568 43.632 42.059 0.007 0.000 1.236 100 L HN 0.680 nan 8.230 nan 0.000 0.419 101 D N 2.292 122.694 120.400 0.003 0.000 2.264 101 D HA 0.605 5.245 4.640 -0.000 0.000 0.249 101 D C -0.997 175.304 176.300 0.002 0.000 1.070 101 D CA 0.046 54.047 54.000 0.002 0.000 0.912 101 D CB 1.647 42.448 40.800 0.001 0.000 1.193 101 D HN 0.078 nan 8.370 nan 0.000 0.427 102 L N 2.399 123.622 121.223 0.001 0.000 2.493 102 L HA 0.385 4.725 4.340 -0.000 0.000 0.265 102 L C -1.389 175.481 176.870 -0.000 0.000 0.954 102 L CA -0.713 54.127 54.840 0.001 0.000 0.844 102 L CB 1.858 43.917 42.059 0.001 0.000 1.302 102 L HN 0.255 nan 8.230 nan 0.000 0.405 103 N N 2.533 121.232 118.700 -0.001 0.000 2.492 103 N HA 0.102 4.842 4.740 -0.000 0.000 0.260 103 N C 0.443 175.952 175.510 -0.002 0.000 1.215 103 N CA -0.173 52.877 53.050 -0.001 0.000 0.923 103 N CB 0.745 39.231 38.487 -0.002 0.000 1.092 103 N HN 0.552 nan 8.380 nan 0.000 0.448 104 D N 1.845 122.244 120.400 -0.001 0.000 2.123 104 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 104 D C 1.194 177.492 176.300 -0.004 0.000 0.992 104 D CA 1.435 55.434 54.000 -0.002 0.000 0.833 104 D CB 0.214 41.014 40.800 -0.001 0.000 0.954 104 D HN 0.512 nan 8.370 nan 0.000 0.455 105 K N 0.551 120.949 120.400 -0.004 0.000 2.057 105 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 105 K C 2.135 178.731 176.600 -0.007 0.000 1.049 105 K CA 0.817 57.101 56.287 -0.006 0.000 0.931 105 K CB -0.021 32.476 32.500 -0.005 0.000 0.714 105 K HN 0.129 nan 8.250 nan 0.000 0.440 106 E N 0.641 120.837 120.200 -0.006 0.000 2.106 106 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 106 E C 2.166 178.761 176.600 -0.008 0.000 0.984 106 E CA 0.808 57.204 56.400 -0.007 0.000 0.806 106 E CB 0.183 29.880 29.700 -0.005 0.000 0.750 106 E HN 0.130 nan 8.360 nan 0.000 0.458 107 R N 0.249 120.745 120.500 -0.006 0.000 2.073 107 R HA -0.120 4.220 4.340 -0.000 0.000 0.229 107 R C 2.187 178.481 176.300 -0.010 0.000 1.120 107 R CA 1.404 57.500 56.100 -0.007 0.000 0.967 107 R CB 0.035 30.333 30.300 -0.004 0.000 0.862 107 R HN 0.209 nan 8.270 nan 0.000 0.436 108 Q N 0.161 119.955 119.800 -0.011 0.000 2.167 108 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 108 Q C 1.990 177.976 176.000 -0.022 0.000 0.970 108 Q CA 1.065 56.859 55.803 -0.015 0.000 0.855 108 Q CB -0.013 28.718 28.738 -0.012 0.000 0.911 108 Q HN 0.194 nan 8.270 nan 0.000 0.438 109 L N 0.206 121.417 121.223 -0.020 0.000 2.141 109 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 109 L C 1.995 178.847 176.870 -0.029 0.000 1.094 109 L CA 1.823 56.648 54.840 -0.025 0.000 0.763 109 L CB -0.633 41.415 42.059 -0.018 0.000 0.908 109 L HN 0.098 nan 8.230 nan 0.000 0.437 110 A N -1.357 121.449 122.820 -0.023 0.000 1.968 110 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 110 A C 2.203 179.769 177.584 -0.030 0.000 1.169 110 A CA 1.573 53.596 52.037 -0.022 0.000 0.638 110 A CB -0.834 18.158 19.000 -0.014 0.000 0.812 110 A HN 0.278 nan 8.150 nan 0.000 0.446 111 V N -0.001 119.894 119.914 -0.032 0.000 2.358 111 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 111 V C 2.599 178.651 176.094 -0.070 0.000 1.047 111 V CA 2.171 64.448 62.300 -0.038 0.000 1.035 111 V CB -0.800 31.008 31.823 -0.026 0.000 0.658 111 V HN 0.519 nan 8.190 nan 0.000 0.452 112 R N -0.215 120.238 120.500 -0.078 0.000 2.092 112 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 112 R C 2.653 178.872 176.300 -0.135 0.000 1.119 112 R CA 1.555 57.582 56.100 -0.121 0.000 0.970 112 R CB -0.500 29.746 30.300 -0.090 0.000 0.864 112 R HN 0.436 nan 8.270 nan 0.000 0.440 113 S N 0.141 115.791 115.700 -0.084 0.000 2.387 113 S HA -0.038 4.432 4.470 -0.000 0.000 0.226 113 S C 1.932 176.493 174.600 -0.066 0.000 1.026 113 S CA 1.006 59.165 58.200 -0.067 0.000 0.972 113 S CB -0.006 63.171 63.200 -0.038 0.000 0.814 113 S HN 0.439 nan 8.310 nan 0.000 0.477 114 A N 0.828 123.611 122.820 -0.061 0.000 2.014 114 A HA 0.136 4.456 4.320 -0.000 0.000 0.218 114 A C 1.978 179.527 177.584 -0.060 0.000 1.163 114 A CA 0.869 52.881 52.037 -0.042 0.000 0.652 114 A CB -0.543 18.441 19.000 -0.026 0.000 0.808 114 A HN 0.500 nan 8.150 nan 0.000 0.449 115 L N -0.421 120.719 121.223 -0.137 0.000 2.093 115 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 115 L C 2.711 179.356 176.870 -0.375 0.000 1.085 115 L CA 1.834 56.513 54.840 -0.268 0.000 0.755 115 L CB -0.905 40.878 42.059 -0.460 0.000 0.904 115 L HN 0.363 nan 8.230 nan 0.000 0.435 116 A N -1.086 121.564 122.820 -0.283 0.000 1.968 116 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 116 A C 2.361 179.957 177.584 0.021 0.000 1.169 116 A CA 1.247 53.208 52.037 -0.126 0.000 0.638 116 A CB -0.751 18.192 19.000 -0.095 0.000 0.812 116 A HN 0.416 nan 8.150 nan 0.000 0.446 117 A N -1.276 121.547 122.820 0.004 0.000 2.067 117 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 117 A C 2.109 179.727 177.584 0.057 0.000 1.158 117 A CA 1.918 53.974 52.037 0.032 0.000 0.661 117 A CB -0.902 18.108 19.000 0.018 0.000 0.801 117 A HN 0.364 nan 8.150 nan 0.000 0.452 118 T N -0.421 114.188 114.554 0.090 0.000 3.035 118 T HA 0.155 4.505 4.350 -0.000 0.000 0.268 118 T C 1.809 176.601 174.700 0.155 0.000 1.109 118 T CA 1.048 63.224 62.100 0.126 0.000 1.119 118 T CB -0.148 68.861 68.868 0.235 0.000 0.900 118 T HN 0.535 nan 8.240 nan 0.000 0.503 119 A N 0.607 123.555 122.820 0.214 0.000 2.218 119 A HA 0.126 4.446 4.320 -0.000 0.000 0.209 119 A C 0.868 178.501 177.584 0.082 0.000 1.168 119 A CA 0.048 52.181 52.037 0.160 0.000 0.804 119 A CB 0.124 19.283 19.000 0.265 0.000 0.834 119 A HN 0.299 nan 8.150 nan 0.000 0.482 120 D N 0.093 120.538 120.400 0.076 0.000 2.373 120 D HA 0.532 5.172 4.640 -0.000 0.000 0.227 120 D C 1.064 177.411 176.300 0.078 0.000 1.091 120 D CA 0.378 54.418 54.000 0.068 0.000 0.840 120 D CB 1.574 42.412 40.800 0.063 0.000 1.060 120 D HN 0.060 nan 8.370 nan 0.000 0.502 121 A N 4.200 127.081 122.820 0.101 0.000 1.972 121 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 121 A C 1.612 179.340 177.584 0.240 0.000 1.169 121 A CA 1.188 53.340 52.037 0.191 0.000 0.635 121 A CB 0.006 19.134 19.000 0.213 0.000 0.810 121 A HN 0.605 nan 8.150 nan 0.000 0.446 122 D N -0.260 120.226 120.400 0.144 0.000 2.162 122 D HA -0.036 4.604 4.640 -0.000 0.000 0.203 122 D C 1.935 178.308 176.300 0.121 0.000 0.967 122 D CA 0.698 54.768 54.000 0.118 0.000 0.840 122 D CB -0.146 40.697 40.800 0.071 0.000 0.972 122 D HN 0.422 nan 8.370 nan 0.000 0.482 123 L N 0.816 122.102 121.223 0.105 0.000 2.093 123 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 123 L C 2.489 179.433 176.870 0.123 0.000 1.085 123 L CA 0.554 55.449 54.840 0.092 0.000 0.755 123 L CB -0.031 42.068 42.059 0.068 0.000 0.904 123 L HN -0.088 nan 8.230 nan 0.000 0.435 124 V N -0.332 119.666 119.914 0.140 0.000 2.427 124 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 124 V C 2.588 178.889 176.094 0.345 0.000 1.051 124 V CA 1.690 64.079 62.300 0.149 0.000 1.048 124 V CB -0.687 31.088 31.823 -0.079 0.000 0.666 124 V HN 0.484 nan 8.190 nan 0.000 0.456 125 A N -0.550 122.507 122.820 0.396 0.000 2.016 125 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 125 A C 1.931 179.621 177.584 0.177 0.000 1.162 125 A CA 1.483 53.725 52.037 0.342 0.000 0.662 125 A CB -0.410 18.691 19.000 0.168 0.000 0.812 125 A HN 0.496 nan 8.150 nan 0.000 0.450 126 D N -0.547 119.937 120.400 0.139 0.000 2.183 126 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 126 D C 2.022 178.364 176.300 0.070 0.000 0.969 126 D CA 0.720 54.769 54.000 0.082 0.000 0.842 126 D CB -0.257 40.583 40.800 0.067 0.000 0.957 126 D HN 0.399 nan 8.370 nan 0.000 0.484 127 R N -0.560 120.002 120.500 0.103 0.000 2.148 127 R HA -0.057 4.283 4.340 -0.000 0.000 0.227 127 R C 1.190 177.470 176.300 -0.033 0.000 1.103 127 R CA 1.295 57.432 56.100 0.062 0.000 0.983 127 R CB 0.192 30.580 30.300 0.147 0.000 0.874 127 R HN 0.314 nan 8.270 nan 0.000 0.451 128 G N -1.203 107.599 108.800 0.002 0.000 2.421 128 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.188 128 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.188 128 G C -0.524 174.353 174.900 -0.038 0.000 1.001 128 G CA -0.190 44.874 45.100 -0.058 0.000 0.693 128 G HN 0.459 nan 8.290 nan 0.000 0.479 129 H N 1.960 121.100 119.070 0.116 0.000 3.001 129 H HA 0.402 4.958 4.556 -0.000 0.000 0.334 129 H C 0.003 175.507 175.328 0.294 0.000 1.034 129 H CA 0.669 56.813 56.048 0.161 0.000 1.420 129 H CB 0.658 30.478 29.762 0.096 0.000 1.405 129 H HN 0.094 nan 8.280 nan 0.000 0.593 130 E N 4.567 124.965 120.200 0.330 0.000 2.081 130 E HA 0.229 4.579 4.350 -0.000 0.000 0.276 130 E C -0.709 176.085 176.600 0.324 0.000 0.950 130 E CA -0.353 56.181 56.400 0.223 0.000 0.776 130 E CB 0.635 30.389 29.700 0.090 0.000 1.094 130 E HN 0.519 nan 8.360 nan 0.000 0.402 131 F N -1.162 118.800 119.950 0.020 0.000 2.686 131 F HA 0.512 5.039 4.527 -0.000 0.000 0.311 131 F C -0.898 174.902 175.800 0.000 0.000 1.128 131 F CA -1.260 56.742 58.000 0.002 0.000 0.946 131 F CB 1.436 40.427 39.000 -0.016 0.000 1.336 131 F HN -0.058 nan 8.300 nan 0.000 0.457 132 D N 1.103 121.515 120.400 0.021 0.000 2.749 132 D HA 0.391 5.031 4.640 -0.000 0.000 0.338 132 D C -0.719 175.602 176.300 0.034 0.000 1.236 132 D CA -0.178 53.783 54.000 -0.067 0.000 0.845 132 D CB 0.669 41.453 40.800 -0.027 0.000 1.080 132 D HN 0.406 nan 8.370 nan 0.000 0.497 133 R N 0.021 120.593 120.500 0.120 0.000 2.855 133 R HA 0.423 4.763 4.340 -0.000 0.000 0.266 133 R C -0.171 176.234 176.300 0.175 0.000 1.034 133 R CA -0.692 55.522 56.100 0.189 0.000 0.944 133 R CB 1.808 32.268 30.300 0.268 0.000 1.219 133 R HN -0.022 nan 8.270 nan 0.000 0.474 134 D N 0.442 120.922 120.400 0.133 0.000 2.716 134 D HA 0.028 4.668 4.640 -0.000 0.000 0.273 134 D C -0.456 175.912 176.300 0.114 0.000 1.024 134 D CA 0.730 54.795 54.000 0.108 0.000 0.944 134 D CB 0.507 41.346 40.800 0.065 0.000 1.186 134 D HN 0.409 nan 8.370 nan 0.000 0.485 135 E N 0.916 121.174 120.200 0.097 0.000 2.259 135 E HA 0.436 4.786 4.350 -0.000 0.000 0.281 135 E C -0.762 175.864 176.600 0.043 0.000 1.037 135 E CA -0.113 56.327 56.400 0.067 0.000 0.854 135 E CB 2.402 32.151 29.700 0.082 0.000 1.051 135 E HN -0.220 nan 8.360 nan 0.000 0.409 136 V N 5.089 125.007 119.914 0.006 0.000 2.851 136 V HA 0.359 4.479 4.120 -0.000 0.000 0.307 136 V C -2.292 173.771 176.094 -0.051 0.000 1.129 136 V CA -1.908 60.362 62.300 -0.051 0.000 0.932 136 V CB 2.482 34.248 31.823 -0.096 0.000 1.024 136 V HN 0.638 nan 8.190 nan 0.000 0.426 137 P HA 0.193 nan 4.420 nan 0.000 0.272 137 P C -0.617 176.660 177.300 -0.039 0.000 1.240 137 P CA -0.033 63.054 63.100 -0.021 0.000 0.791 137 P CB 0.955 32.760 31.700 0.176 0.000 0.978 138 V N 2.028 121.901 119.914 -0.069 0.000 2.405 138 V HA 0.063 4.183 4.120 -0.000 0.000 0.264 138 V C 0.671 176.762 176.094 -0.005 0.000 1.048 138 V CA -0.293 61.959 62.300 -0.080 0.000 0.966 138 V CB 0.659 32.363 31.823 -0.198 0.000 1.015 138 V HN 0.225 nan 8.190 nan 0.000 0.477 139 V N 6.634 126.594 119.914 0.077 0.000 2.407 139 V HA 0.448 4.568 4.120 -0.000 0.000 0.278 139 V C 0.166 176.337 176.094 0.129 0.000 1.037 139 V CA -0.196 62.152 62.300 0.080 0.000 0.900 139 V CB 1.626 33.459 31.823 0.018 0.000 0.983 139 V HN 0.633 nan 8.190 nan 0.000 0.459 140 V N 3.549 123.494 119.914 0.052 0.000 3.046 140 V HA 0.560 4.680 4.120 -0.000 0.000 0.316 140 V C 0.274 176.415 176.094 0.077 0.000 1.104 140 V CA -0.702 61.632 62.300 0.057 0.000 1.006 140 V CB 2.567 34.330 31.823 -0.099 0.000 1.058 140 V HN 0.954 nan 8.190 nan 0.000 0.440 141 S N 0.146 115.910 115.700 0.107 0.000 2.593 141 S HA 0.128 4.598 4.470 -0.000 0.000 0.269 141 S C 0.479 175.168 174.600 0.148 0.000 1.334 141 S CA -0.384 57.880 58.200 0.105 0.000 1.015 141 S CB 0.625 63.881 63.200 0.094 0.000 0.912 141 S HN 0.695 nan 8.310 nan 0.000 0.541 142 D N 0.643 121.116 120.400 0.122 0.000 2.354 142 D HA -0.043 4.597 4.640 -0.000 0.000 0.216 142 D C 0.556 176.940 176.300 0.140 0.000 0.970 142 D CA 0.858 54.938 54.000 0.134 0.000 0.905 142 D CB -0.361 40.494 40.800 0.091 0.000 0.903 142 D HN 0.580 nan 8.370 nan 0.000 0.508 143 D N -0.808 119.674 120.400 0.135 0.000 2.363 143 D HA -0.072 4.568 4.640 -0.000 0.000 0.226 143 D C 1.396 177.777 176.300 0.134 0.000 1.020 143 D CA -0.011 54.054 54.000 0.108 0.000 0.892 143 D CB -0.251 40.601 40.800 0.087 0.000 0.900 143 D HN 0.216 nan 8.370 nan 0.000 0.531 144 F N 1.643 121.621 119.950 0.046 0.000 2.259 144 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 144 F C 1.866 177.683 175.800 0.028 0.000 1.088 144 F CA 1.049 59.078 58.000 0.047 0.000 1.358 144 F CB 0.202 39.249 39.000 0.078 0.000 1.040 144 F HN -0.116 nan 8.300 nan 0.000 0.505 145 E N -0.282 119.937 120.200 0.032 0.000 2.338 145 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 145 E C 0.987 177.522 176.600 -0.108 0.000 1.007 145 E CA 0.990 57.359 56.400 -0.052 0.000 0.849 145 E CB -0.182 29.547 29.700 0.048 0.000 0.774 145 E HN 0.499 nan 8.360 nan 0.000 0.506 146 D N 0.175 120.522 120.400 -0.088 0.000 2.350 146 D HA 0.063 4.703 4.640 -0.000 0.000 0.213 146 D C 0.546 176.775 176.300 -0.118 0.000 1.031 146 D CA 0.157 54.110 54.000 -0.078 0.000 0.861 146 D CB 0.324 41.104 40.800 -0.032 0.000 0.926 146 D HN 0.108 nan 8.370 nan 0.000 0.520 147 L N 0.790 121.892 121.223 -0.202 0.000 2.416 147 L HA 0.053 4.393 4.340 -0.000 0.000 0.272 147 L C 1.433 178.179 176.870 -0.207 0.000 1.161 147 L CA -0.314 54.396 54.840 -0.217 0.000 0.845 147 L CB 1.645 43.504 42.059 -0.333 0.000 1.119 147 L HN -0.198 nan 8.230 nan 0.000 0.464 148 V N 0.714 120.542 119.914 -0.145 0.000 2.911 148 V HA 0.082 4.202 4.120 -0.000 0.000 0.237 148 V C 0.709 176.734 176.094 -0.115 0.000 1.156 148 V CA 0.431 62.658 62.300 -0.121 0.000 1.180 148 V CB 0.121 31.895 31.823 -0.082 0.000 0.932 148 V HN 0.600 nan 8.190 nan 0.000 0.483 149 K N 1.198 121.539 120.400 -0.097 0.000 2.298 149 K HA 0.279 4.599 4.320 -0.000 0.000 0.280 149 K C 1.087 177.632 176.600 -0.091 0.000 1.032 149 K CA 0.093 56.332 56.287 -0.080 0.000 0.958 149 K CB 1.197 33.663 32.500 -0.055 0.000 0.978 149 K HN 0.163 nan 8.250 nan 0.000 0.472 150 T N 1.884 116.391 114.554 -0.079 0.000 2.821 150 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 150 T C 1.573 176.248 174.700 -0.041 0.000 1.046 150 T CA 1.140 63.195 62.100 -0.074 0.000 1.139 150 T CB 0.123 68.955 68.868 -0.060 0.000 0.871 150 T HN 0.433 nan 8.240 nan 0.000 0.454 151 Q N 0.808 120.588 119.800 -0.032 0.000 2.291 151 Q HA -0.091 4.249 4.340 -0.000 0.000 0.206 151 Q C 2.065 178.052 176.000 -0.020 0.000 0.976 151 Q CA 1.011 56.801 55.803 -0.022 0.000 0.875 151 Q CB -0.148 28.577 28.738 -0.022 0.000 0.927 151 Q HN 0.658 nan 8.270 nan 0.000 0.450 152 E N -0.127 120.058 120.200 -0.025 0.000 2.158 152 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 152 E C 1.965 178.577 176.600 0.019 0.000 0.982 152 E CA 0.619 57.012 56.400 -0.012 0.000 0.823 152 E CB 0.325 30.008 29.700 -0.027 0.000 0.766 152 E HN 0.097 nan 8.360 nan 0.000 0.468 153 V N 0.541 120.465 119.914 0.018 0.000 2.719 153 V HA -0.153 3.967 4.120 -0.000 0.000 0.252 153 V C 2.177 178.343 176.094 0.120 0.000 1.065 153 V CA 0.808 63.170 62.300 0.102 0.000 1.086 153 V CB -0.045 31.803 31.823 0.043 0.000 0.700 153 V HN 0.114 nan 8.190 nan 0.000 0.467 154 V N -0.189 119.757 119.914 0.053 0.000 2.307 154 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 154 V C 2.598 178.652 176.094 -0.066 0.000 1.045 154 V CA 2.334 64.635 62.300 0.001 0.000 1.024 154 V CB -0.605 31.184 31.823 -0.056 0.000 0.651 154 V HN 0.544 nan 8.190 nan 0.000 0.449 155 S N -0.012 115.666 115.700 -0.036 0.000 2.370 155 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 155 S C 1.878 176.482 174.600 0.007 0.000 1.033 155 S CA 1.862 60.044 58.200 -0.030 0.000 1.011 155 S CB -0.404 62.789 63.200 -0.011 0.000 0.852 155 S HN 0.449 nan 8.310 nan 0.000 0.457 156 L N 1.665 122.921 121.223 0.056 0.000 2.056 156 L HA 0.068 4.408 4.340 -0.000 0.000 0.207 156 L C 1.800 178.707 176.870 0.062 0.000 1.078 156 L CA 1.642 56.531 54.840 0.082 0.000 0.749 156 L CB -0.567 41.588 42.059 0.160 0.000 0.901 156 L HN 0.286 nan 8.230 nan 0.000 0.433 157 L N -0.999 120.282 121.223 0.096 0.000 2.291 157 L HA -0.091 4.248 4.340 -0.000 0.000 0.214 157 L C 2.312 179.233 176.870 0.085 0.000 1.120 157 L CA 0.756 55.661 54.840 0.109 0.000 0.799 157 L CB -0.493 41.701 42.059 0.226 0.000 0.925 157 L HN 0.345 nan 8.230 nan 0.000 0.446 158 E N 0.375 120.587 120.200 0.020 0.000 2.158 158 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 158 E C 2.295 178.898 176.600 0.004 0.000 0.982 158 E CA 0.881 57.277 56.400 -0.006 0.000 0.823 158 E CB -0.003 29.634 29.700 -0.104 0.000 0.766 158 E HN 0.463 nan 8.360 nan 0.000 0.468 159 A N 0.709 123.527 122.820 -0.002 0.000 2.066 159 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 159 A C 1.893 179.456 177.584 -0.035 0.000 1.157 159 A CA 0.666 52.701 52.037 -0.004 0.000 0.670 159 A CB -0.139 18.867 19.000 0.010 0.000 0.804 159 A HN 0.131 nan 8.150 nan 0.000 0.453 160 L N -0.439 120.748 121.223 -0.060 0.000 2.611 160 L HA 0.072 4.412 4.340 -0.000 0.000 0.229 160 L C -0.258 176.567 176.870 -0.075 0.000 1.137 160 L CA 0.022 54.773 54.840 -0.148 0.000 0.901 160 L CB -0.189 41.746 42.059 -0.207 0.000 1.098 160 L HN 0.348 nan 8.230 nan 0.000 0.456 161 D N -0.596 119.801 120.400 -0.004 0.000 2.811 161 D HA -0.193 4.447 4.640 -0.000 0.000 0.231 161 D C 0.859 177.210 176.300 0.086 0.000 1.157 161 D CA 0.736 54.760 54.000 0.041 0.000 0.716 161 D CB -1.131 39.686 40.800 0.028 0.000 1.077 161 D HN 0.209 nan 8.370 nan 0.000 0.428 162 V N -0.403 119.561 119.914 0.084 0.000 3.346 162 V HA -0.006 4.114 4.120 -0.000 0.000 0.309 162 V C 1.594 177.760 176.094 0.120 0.000 1.457 162 V CA 0.326 62.683 62.300 0.095 0.000 1.069 162 V CB 0.393 32.209 31.823 -0.011 0.000 0.944 162 V HN 0.260 nan 8.190 nan 0.000 0.449 163 H N 0.921 120.023 119.070 0.055 0.000 2.495 163 H HA 0.112 4.668 4.556 -0.000 0.000 0.287 163 H C 2.050 177.420 175.328 0.071 0.000 1.033 163 H CA 1.490 57.577 56.048 0.065 0.000 1.307 163 H CB 0.257 30.053 29.762 0.055 0.000 1.401 163 H HN 0.424 nan 8.280 nan 0.000 0.555 164 A N 0.077 122.917 122.820 0.033 0.000 2.131 164 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 164 A C 2.012 179.580 177.584 -0.028 0.000 1.158 164 A CA 1.821 53.853 52.037 -0.007 0.000 0.665 164 A CB -0.426 18.605 19.000 0.052 0.000 0.795 164 A HN 0.566 nan 8.150 nan 0.000 0.460 165 D N -0.364 120.037 120.400 0.002 0.000 2.234 165 D HA -0.016 4.624 4.640 -0.000 0.000 0.205 165 D C 1.608 177.895 176.300 -0.022 0.000 0.962 165 D CA 0.809 54.834 54.000 0.041 0.000 0.855 165 D CB -0.150 40.711 40.800 0.103 0.000 0.951 165 D HN 0.504 nan 8.370 nan 0.000 0.500 166 I N 0.247 120.741 120.570 -0.126 0.000 2.617 166 I HA -0.122 4.048 4.170 -0.000 0.000 0.256 166 I C 1.389 177.416 176.117 -0.150 0.000 1.167 166 I CA 0.582 61.800 61.300 -0.137 0.000 1.469 166 I CB -0.011 37.870 38.000 -0.199 0.000 1.098 166 I HN -0.105 nan 8.210 nan 0.000 0.436 167 D N 0.690 120.968 120.400 -0.202 0.000 2.224 167 D HA -0.144 4.496 4.640 -0.000 0.000 0.205 167 D C 2.164 178.436 176.300 -0.047 0.000 0.965 167 D CA 0.788 54.724 54.000 -0.106 0.000 0.852 167 D CB -0.174 40.576 40.800 -0.083 0.000 0.947 167 D HN 0.260 nan 8.370 nan 0.000 0.494 168 R N 0.701 121.177 120.500 -0.039 0.000 2.073 168 R HA 0.014 4.354 4.340 -0.000 0.000 0.229 168 R C 1.703 177.993 176.300 -0.017 0.000 1.120 168 R CA 1.203 57.291 56.100 -0.019 0.000 0.967 168 R CB 0.003 30.297 30.300 -0.010 0.000 0.862 168 R HN 0.038 nan 8.270 nan 0.000 0.436 169 A N 0.062 122.872 122.820 -0.016 0.000 2.251 169 A HA -0.023 4.297 4.320 -0.000 0.000 0.209 169 A C 0.514 178.095 177.584 -0.005 0.000 1.187 169 A CA 0.408 52.441 52.037 -0.006 0.000 0.823 169 A CB 0.007 19.012 19.000 0.008 0.000 0.846 169 A HN 0.320 nan 8.150 nan 0.000 0.486 170 D N 0.623 121.016 120.400 -0.012 0.000 3.060 170 D HA 0.219 4.859 4.640 -0.000 0.000 0.245 170 D C -0.418 175.881 176.300 -0.003 0.000 1.274 170 D CA 0.236 54.231 54.000 -0.008 0.000 0.864 170 D CB -0.261 40.534 40.800 -0.009 0.000 1.073 170 D HN 0.428 nan 8.370 nan 0.000 0.473 171 E N 0.087 120.288 120.200 0.002 0.000 2.432 171 E HA 0.141 4.491 4.350 -0.000 0.000 0.272 171 E C -0.817 175.797 176.600 0.024 0.000 0.937 171 E CA -0.564 55.843 56.400 0.012 0.000 0.812 171 E CB 1.170 30.877 29.700 0.011 0.000 1.377 171 E HN 0.207 nan 8.360 nan 0.000 0.399 172 T N 0.446 115.021 114.554 0.035 0.000 2.869 172 T HA 0.286 4.636 4.350 -0.000 0.000 0.295 172 T C 0.059 174.832 174.700 0.122 0.000 0.987 172 T CA -0.704 61.443 62.100 0.080 0.000 1.109 172 T CB 1.454 70.364 68.868 0.070 0.000 0.932 172 T HN 0.214 nan 8.240 nan 0.000 0.518 173 K N 3.300 123.773 120.400 0.121 0.000 2.185 173 K HA 0.420 4.740 4.320 -0.000 0.000 0.269 173 K C -0.823 175.831 176.600 0.089 0.000 0.987 173 K CA -0.870 55.467 56.287 0.084 0.000 0.865 173 K CB 0.756 33.282 32.500 0.044 0.000 1.090 173 K HN 0.704 nan 8.250 nan 0.000 0.450 174 I N 5.388 125.974 120.570 0.026 0.000 2.287 174 I HA 0.121 4.291 4.170 -0.000 0.000 0.290 174 I C 0.075 176.139 176.117 -0.088 0.000 1.069 174 I CA -0.483 60.752 61.300 -0.108 0.000 1.237 174 I CB 0.900 38.826 38.000 -0.124 0.000 1.418 174 I HN 0.476 nan 8.210 nan 0.000 0.481 175 K N 4.362 124.704 120.400 -0.097 0.000 2.440 175 K HA 0.323 4.643 4.320 -0.000 0.000 0.270 175 K C 0.296 176.856 176.600 -0.068 0.000 0.980 175 K CA -0.269 55.978 56.287 -0.066 0.000 0.953 175 K CB 0.478 32.942 32.500 -0.059 0.000 0.925 175 K HN 0.662 nan 8.250 nan 0.000 0.497 176 A N 1.501 124.294 122.820 -0.045 0.000 2.316 176 A HA 0.646 4.966 4.320 -0.000 0.000 0.284 176 A C 0.461 178.021 177.584 -0.040 0.000 1.115 176 A CA 0.381 52.394 52.037 -0.040 0.000 0.812 176 A CB 0.249 19.233 19.000 -0.027 0.000 1.064 176 A HN 0.819 nan 8.150 nan 0.000 0.489 177 G N 0.293 109.070 108.800 -0.039 0.000 2.661 177 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.685 177 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.685 177 G C 0.074 174.948 174.900 -0.043 0.000 1.298 177 G CA 0.004 45.082 45.100 -0.036 0.000 0.855 177 G HN 0.815 nan 8.290 nan 0.000 0.560 178 Q N 0.113 119.891 119.800 -0.038 0.000 2.491 178 Q HA 0.096 4.436 4.340 -0.000 0.000 0.214 178 Q C 2.372 178.345 176.000 -0.044 0.000 0.970 178 Q CA 0.828 56.608 55.803 -0.039 0.000 0.960 178 Q CB -0.143 28.576 28.738 -0.032 0.000 0.996 178 Q HN 0.905 nan 8.270 nan 0.000 0.524 179 G N 0.224 108.995 108.800 -0.049 0.000 2.443 179 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 179 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 179 G C 1.384 176.251 174.900 -0.054 0.000 1.131 179 G CA 0.780 45.850 45.100 -0.049 0.000 0.775 179 G HN 0.357 nan 8.290 nan 0.000 0.547 180 S N 0.955 116.614 115.700 -0.069 0.000 2.370 180 S HA -0.054 4.416 4.470 -0.000 0.000 0.226 180 S C 2.644 177.210 174.600 -0.058 0.000 1.033 180 S CA 1.771 59.919 58.200 -0.086 0.000 1.011 180 S CB -0.409 62.730 63.200 -0.101 0.000 0.852 180 S HN 0.531 nan 8.310 nan 0.000 0.457 181 A N 1.020 123.813 122.820 -0.045 0.000 2.119 181 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 181 A C 2.041 179.610 177.584 -0.026 0.000 1.153 181 A CA 0.715 52.733 52.037 -0.032 0.000 0.692 181 A CB -0.271 18.712 19.000 -0.028 0.000 0.799 181 A HN 0.641 nan 8.150 nan 0.000 0.458 182 R N -1.617 118.865 120.500 -0.030 0.000 2.432 182 R HA 0.288 4.628 4.340 -0.000 0.000 0.260 182 R C 1.069 177.359 176.300 -0.017 0.000 0.935 182 R CA 0.549 56.634 56.100 -0.026 0.000 1.080 182 R CB 0.307 30.584 30.300 -0.037 0.000 1.155 182 R HN 0.593 nan 8.270 nan 0.000 0.531 183 G N 1.946 110.738 108.800 -0.013 0.000 2.195 183 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.224 183 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.224 183 G C 0.393 175.301 174.900 0.013 0.000 0.990 183 G CA -0.478 44.626 45.100 0.005 0.000 0.639 183 G HN 0.293 nan 8.290 nan 0.000 0.514 184 R N 0.455 120.949 120.500 -0.009 0.000 3.585 184 R HA 0.384 4.724 4.340 -0.000 0.000 0.324 184 R C 1.458 177.731 176.300 -0.045 0.000 1.372 184 R CA 0.099 56.195 56.100 -0.007 0.000 1.291 184 R CB 0.479 30.770 30.300 -0.016 0.000 1.470 184 R HN 0.332 nan 8.270 nan 0.000 0.633 185 K N 0.386 120.736 120.400 -0.083 0.000 2.062 185 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 185 K C -0.193 176.188 176.600 -0.365 0.000 1.051 185 K CA 1.207 57.324 56.287 -0.283 0.000 0.941 185 K CB 0.263 32.487 32.500 -0.461 0.000 0.719 185 K HN 0.142 nan 8.250 nan 0.000 0.440 186 Y N -0.128 120.169 120.300 -0.006 0.000 2.534 186 Y HA 0.388 4.938 4.550 -0.000 0.000 0.329 186 Y C -0.144 175.753 175.900 -0.005 0.000 1.154 186 Y CA -1.034 57.063 58.100 -0.005 0.000 1.192 186 Y CB 1.539 39.997 38.460 -0.003 0.000 1.275 186 Y HN 0.012 nan 8.280 nan 0.000 0.491 187 R N 0.372 120.984 120.500 0.187 0.000 2.712 187 R HA 0.747 5.087 4.340 -0.000 0.000 0.272 187 R C -1.927 174.421 176.300 0.079 0.000 1.032 187 R CA -1.156 55.002 56.100 0.097 0.000 0.874 187 R CB 1.806 32.138 30.300 0.053 0.000 1.256 187 R HN 0.822 nan 8.270 nan 0.000 0.468 188 R N 0.386 120.914 120.500 0.047 0.000 2.710 188 R HA 0.614 4.954 4.340 -0.000 0.000 0.270 188 R C -2.876 173.433 176.300 0.015 0.000 1.021 188 R CA -2.076 54.042 56.100 0.030 0.000 0.889 188 R CB 1.436 31.750 30.300 0.024 0.000 1.243 188 R HN 0.472 nan 8.270 nan 0.000 0.464 189 P HA 0.113 nan 4.420 nan 0.000 0.269 189 P C -0.936 176.362 177.300 -0.005 0.000 1.209 189 P CA -0.145 62.946 63.100 -0.015 0.000 0.776 189 P CB 0.806 32.488 31.700 -0.031 0.000 0.876 190 A N 1.993 124.806 122.820 -0.011 0.000 2.362 190 A HA 0.470 4.790 4.320 -0.000 0.000 0.276 190 A C 0.975 178.595 177.584 0.059 0.000 1.153 190 A CA 0.142 52.195 52.037 0.027 0.000 0.813 190 A CB -0.122 18.899 19.000 0.035 0.000 1.081 190 A HN 0.592 nan 8.150 nan 0.000 0.507 191 S N 3.415 119.173 115.700 0.098 0.000 4.041 191 S HA 0.541 5.011 4.470 -0.000 0.000 0.194 191 S C 0.359 175.027 174.600 0.114 0.000 0.942 191 S CA -0.358 57.931 58.200 0.148 0.000 1.642 191 S CB -0.561 62.696 63.200 0.096 0.000 0.665 191 S HN 0.561 nan 8.310 nan 0.000 0.698 192 I N 2.316 122.891 120.570 0.007 0.000 2.474 192 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 192 I C -0.603 175.373 176.117 -0.235 0.000 1.048 192 I CA -0.566 60.594 61.300 -0.233 0.000 1.383 192 I CB 1.070 38.810 38.000 -0.434 0.000 1.412 192 I HN 0.387 nan 8.210 nan 0.000 0.531 193 L N 7.442 128.452 121.223 -0.356 0.000 2.289 193 L HA 0.488 4.828 4.340 -0.000 0.000 0.285 193 L C -1.233 175.366 176.870 -0.451 0.000 1.049 193 L CA 0.254 54.953 54.840 -0.235 0.000 0.804 193 L CB 0.658 42.592 42.059 -0.209 0.000 1.195 193 L HN 0.241 nan 8.230 nan 0.000 0.428 194 F N 5.154 125.031 119.950 -0.123 0.000 2.375 194 F HA 0.468 4.995 4.527 -0.000 0.000 0.361 194 F C -0.159 175.564 175.800 -0.128 0.000 1.117 194 F CA -0.722 57.211 58.000 -0.112 0.000 1.037 194 F CB 1.524 40.562 39.000 0.064 0.000 1.192 194 F HN 0.094 nan 8.300 nan 0.000 0.452 195 V N 3.430 123.249 119.914 -0.159 0.000 2.333 195 V HA 0.428 4.548 4.120 -0.000 0.000 0.274 195 V C 0.288 176.402 176.094 0.033 0.000 1.028 195 V CA -0.559 61.652 62.300 -0.148 0.000 0.851 195 V CB 0.972 32.512 31.823 -0.472 0.000 1.000 195 V HN 0.883 nan 8.190 nan 0.000 0.456 196 T N 1.275 115.900 114.554 0.119 0.000 2.864 196 T HA 0.458 4.808 4.350 -0.000 0.000 0.276 196 T C 0.891 175.672 174.700 0.135 0.000 1.006 196 T CA 0.156 62.357 62.100 0.169 0.000 0.970 196 T CB 1.846 70.829 68.868 0.193 0.000 1.420 196 T HN 0.404 nan 8.240 nan 0.000 0.601 197 S N -1.210 114.563 115.700 0.123 0.000 2.807 197 S HA 0.114 4.584 4.470 -0.000 0.000 0.247 197 S C 1.208 175.852 174.600 0.073 0.000 1.078 197 S CA 0.162 58.421 58.200 0.099 0.000 0.867 197 S CB -0.375 62.884 63.200 0.098 0.000 0.797 197 S HN 0.668 nan 8.310 nan 0.000 0.515 198 D N 1.278 121.717 120.400 0.065 0.000 2.113 198 D HA 0.149 4.789 4.640 -0.000 0.000 0.206 198 D C 0.316 176.638 176.300 0.037 0.000 0.979 198 D CA 1.015 55.042 54.000 0.045 0.000 0.862 198 D CB 0.034 40.856 40.800 0.036 0.000 1.013 198 D HN 0.499 nan 8.370 nan 0.000 0.455 199 E N -0.155 120.066 120.200 0.034 0.000 2.367 199 E HA 0.399 4.749 4.350 -0.000 0.000 0.273 199 E C -2.627 173.990 176.600 0.028 0.000 0.903 199 E CA -1.991 54.422 56.400 0.022 0.000 0.764 199 E CB 2.787 32.490 29.700 0.005 0.000 1.252 199 E HN -0.156 nan 8.360 nan 0.000 0.446 200 P HA -0.041 nan 4.420 nan 0.000 0.268 200 P C -0.561 176.739 177.300 0.000 0.000 1.205 200 P CA -0.021 63.097 63.100 0.031 0.000 0.771 200 P CB 0.596 32.309 31.700 0.022 0.000 0.858 201 S N 1.680 117.383 115.700 0.006 0.000 2.519 201 S HA 0.015 4.485 4.470 -0.000 0.000 0.310 201 S C 1.220 175.740 174.600 -0.133 0.000 1.201 201 S CA 0.056 58.200 58.200 -0.092 0.000 1.179 201 S CB -0.827 62.312 63.200 -0.101 0.000 1.104 201 S HN 0.479 nan 8.310 nan 0.000 0.527 202 T N 3.793 118.269 114.554 -0.130 0.000 2.915 202 T HA -0.017 4.333 4.350 -0.000 0.000 0.269 202 T C 1.989 176.598 174.700 -0.151 0.000 1.071 202 T CA 0.857 62.888 62.100 -0.115 0.000 1.132 202 T CB -0.347 68.466 68.868 -0.092 0.000 0.878 202 T HN 0.674 nan 8.240 nan 0.000 0.479 203 A N 1.516 124.207 122.820 -0.216 0.000 1.929 203 A HA 0.459 4.779 4.320 -0.000 0.000 0.216 203 A C 2.581 180.004 177.584 -0.268 0.000 1.176 203 A CA 1.367 53.259 52.037 -0.242 0.000 0.628 203 A CB -0.901 17.903 19.000 -0.326 0.000 0.816 203 A HN 0.604 nan 8.150 nan 0.000 0.444 204 A N 0.245 122.843 122.820 -0.370 0.000 2.095 204 A HA 0.092 4.412 4.320 -0.000 0.000 0.212 204 A C 2.052 179.429 177.584 -0.346 0.000 1.162 204 A CA 0.791 52.510 52.037 -0.529 0.000 0.753 204 A CB -0.381 17.871 19.000 -1.247 0.000 0.840 204 A HN 0.649 nan 8.150 nan 0.000 0.468 205 R N 0.166 120.542 120.500 -0.208 0.000 2.133 205 R HA -0.194 4.146 4.340 -0.000 0.000 0.247 205 R C 1.386 177.654 176.300 -0.054 0.000 1.151 205 R CA 2.106 58.150 56.100 -0.093 0.000 0.971 205 R CB -0.701 29.562 30.300 -0.061 0.000 0.866 205 R HN 0.373 nan 8.270 nan 0.000 0.447 206 N N 0.082 118.744 118.700 -0.063 0.000 2.467 206 N HA 0.106 4.846 4.740 -0.000 0.000 0.184 206 N C -0.212 175.288 175.510 -0.016 0.000 1.106 206 N CA 0.022 53.051 53.050 -0.036 0.000 0.892 206 N CB 0.106 38.569 38.487 -0.039 0.000 0.969 206 N HN 0.153 nan 8.380 nan 0.000 0.454 207 L N 1.028 122.244 121.223 -0.011 0.000 2.490 207 L HA 0.126 4.466 4.340 -0.000 0.000 0.274 207 L C 0.593 177.492 176.870 0.049 0.000 1.201 207 L CA -0.738 54.123 54.840 0.035 0.000 0.869 207 L CB 0.337 42.441 42.059 0.075 0.000 1.123 207 L HN 0.086 nan 8.230 nan 0.000 0.484 208 A N 3.148 125.992 122.820 0.040 0.000 2.563 208 A HA 0.317 4.637 4.320 -0.000 0.000 0.256 208 A C 1.371 178.981 177.584 0.044 0.000 1.056 208 A CA 0.619 52.673 52.037 0.027 0.000 0.775 208 A CB -0.715 18.291 19.000 0.010 0.000 0.973 208 A HN 1.181 nan 8.150 nan 0.000 0.516 209 G N 1.246 110.071 108.800 0.041 0.000 2.189 209 G HA2 0.079 4.039 3.960 -0.000 0.000 0.267 209 G HA3 0.079 4.039 3.960 -0.000 0.000 0.267 209 G C 0.620 175.572 174.900 0.085 0.000 0.975 209 G CA 0.664 45.795 45.100 0.052 0.000 0.644 209 G HN 2.246 nan 8.290 nan 0.000 0.537 210 A N -0.122 122.769 122.820 0.118 0.000 2.388 210 A HA 0.573 4.893 4.320 -0.000 0.000 0.257 210 A C 0.042 177.719 177.584 0.155 0.000 1.095 210 A CA 0.179 52.337 52.037 0.201 0.000 0.791 210 A CB 0.487 19.669 19.000 0.304 0.000 1.029 210 A HN 0.281 nan 8.150 nan 0.000 0.489 211 D N 0.898 121.408 120.400 0.183 0.000 2.649 211 D HA 0.454 5.094 4.640 -0.000 0.000 0.249 211 D C -0.720 175.686 176.300 0.176 0.000 1.112 211 D CA -0.056 54.018 54.000 0.124 0.000 0.850 211 D CB 2.129 42.970 40.800 0.068 0.000 1.399 211 D HN 0.448 nan 8.370 nan 0.000 0.503 212 V N -0.821 119.167 119.914 0.123 0.000 2.547 212 V HA 0.989 5.109 4.120 -0.000 0.000 0.299 212 V C -0.252 175.886 176.094 0.074 0.000 1.040 212 V CA -0.497 61.882 62.300 0.131 0.000 0.913 212 V CB 1.274 33.145 31.823 0.079 0.000 0.992 212 V HN 0.685 nan 8.190 nan 0.000 0.449 213 A N 2.768 125.629 122.820 0.068 0.000 2.583 213 A HA 0.930 5.250 4.320 -0.000 0.000 0.289 213 A C -0.361 177.249 177.584 0.043 0.000 1.151 213 A CA -0.652 51.406 52.037 0.035 0.000 0.695 213 A CB 1.856 20.857 19.000 0.003 0.000 1.290 213 A HN 0.909 nan 8.150 nan 0.000 0.419 214 T N 0.238 114.816 114.554 0.040 0.000 2.876 214 T HA 0.542 4.892 4.350 -0.000 0.000 0.289 214 T C 1.190 175.929 174.700 0.065 0.000 1.014 214 T CA 0.336 62.470 62.100 0.057 0.000 0.986 214 T CB 1.626 70.525 68.868 0.051 0.000 1.021 214 T HN 1.400 nan 8.240 nan 0.000 0.458 215 A N 1.939 124.817 122.820 0.096 0.000 2.024 215 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 215 A C 2.296 179.935 177.584 0.092 0.000 1.164 215 A CA 2.246 54.359 52.037 0.127 0.000 0.643 215 A CB -0.733 18.367 19.000 0.167 0.000 0.806 215 A HN 0.847 nan 8.150 nan 0.000 0.451 216 S N 0.034 115.775 115.700 0.068 0.000 2.436 216 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 216 S C 1.290 175.914 174.600 0.040 0.000 1.014 216 S CA 0.995 59.225 58.200 0.050 0.000 0.950 216 S CB -0.233 62.992 63.200 0.042 0.000 0.784 216 S HN 0.849 nan 8.310 nan 0.000 0.504 217 E N 0.384 120.607 120.200 0.039 0.000 2.676 217 E HA 0.358 4.707 4.350 -0.000 0.000 0.222 217 E C -0.094 176.521 176.600 0.026 0.000 0.968 217 E CA -0.411 56.006 56.400 0.029 0.000 1.090 217 E CB 0.377 30.091 29.700 0.024 0.000 1.066 217 E HN 0.221 nan 8.360 nan 0.000 0.496 218 V N 3.264 123.197 119.914 0.032 0.000 2.493 218 V HA 0.021 4.141 4.120 -0.000 0.000 0.292 218 V C -0.393 175.711 176.094 0.016 0.000 1.016 218 V CA 0.083 62.396 62.300 0.021 0.000 1.097 218 V CB -0.417 31.419 31.823 0.021 0.000 0.947 218 V HN 0.523 nan 8.190 nan 0.000 0.479 219 N N 4.017 122.722 118.700 0.008 0.000 2.643 219 N HA 0.379 5.119 4.740 -0.000 0.000 0.305 219 N C 0.776 176.286 175.510 -0.000 0.000 1.283 219 N CA -0.026 53.027 53.050 0.005 0.000 0.946 219 N CB 0.251 38.741 38.487 0.006 0.000 1.149 219 N HN 0.413 nan 8.380 nan 0.000 0.600 220 T N -0.827 113.726 114.554 -0.002 0.000 2.867 220 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 220 T C 1.202 175.902 174.700 -0.000 0.000 1.057 220 T CA 1.172 63.269 62.100 -0.004 0.000 1.136 220 T CB -0.302 68.563 68.868 -0.004 0.000 0.874 220 T HN 0.484 nan 8.240 nan 0.000 0.466 221 E N 1.237 121.439 120.200 0.003 0.000 2.047 221 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 221 E C 2.026 178.630 176.600 0.006 0.000 0.987 221 E CA 1.485 57.889 56.400 0.006 0.000 0.799 221 E CB -0.101 29.604 29.700 0.008 0.000 0.752 221 E HN 0.686 nan 8.360 nan 0.000 0.449 222 D N 0.149 120.550 120.400 0.002 0.000 2.277 222 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 222 D C 1.706 177.996 176.300 -0.018 0.000 0.962 222 D CA 0.372 54.370 54.000 -0.004 0.000 0.865 222 D CB -0.159 40.638 40.800 -0.005 0.000 0.939 222 D HN 0.081 nan 8.370 nan 0.000 0.510 223 L N 0.014 121.227 121.223 -0.016 0.000 2.270 223 L HA 0.372 4.712 4.340 -0.000 0.000 0.210 223 L C 0.771 177.639 176.870 -0.004 0.000 1.104 223 L CA 0.502 55.331 54.840 -0.018 0.000 0.804 223 L CB -0.360 41.693 42.059 -0.009 0.000 0.937 223 L HN 0.179 nan 8.230 nan 0.000 0.450 224 A N 0.232 123.055 122.820 0.006 0.000 3.156 224 A HA 0.510 4.830 4.320 -0.000 0.000 0.311 224 A C -2.563 175.033 177.584 0.020 0.000 1.129 224 A CA -0.864 51.184 52.037 0.018 0.000 0.809 224 A CB -0.100 18.908 19.000 0.013 0.000 1.257 224 A HN -0.069 nan 8.150 nan 0.000 0.491 225 P HA 0.218 nan 4.420 nan 0.000 0.262 225 P C 1.081 178.391 177.300 0.016 0.000 1.199 225 P CA 2.009 65.122 63.100 0.022 0.000 0.763 225 P CB 0.760 32.477 31.700 0.028 0.000 0.790 226 G N 3.157 111.964 108.800 0.012 0.000 2.148 226 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.254 226 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.254 226 G C 0.831 175.736 174.900 0.008 0.000 0.981 226 G CA 0.318 45.423 45.100 0.008 0.000 0.670 226 G HN 1.011 nan 8.290 nan 0.000 0.528 227 G N -1.454 107.352 108.800 0.010 0.000 2.176 227 G HA2 0.195 4.155 3.960 -0.000 0.000 0.253 227 G HA3 0.195 4.155 3.960 -0.000 0.000 0.253 227 G C 0.744 175.651 174.900 0.012 0.000 0.979 227 G CA 1.169 46.274 45.100 0.009 0.000 0.641 227 G HN 2.308 nan 8.290 nan 0.000 0.530 228 A N 1.378 124.207 122.820 0.016 0.000 2.350 228 A HA 0.694 5.014 4.320 -0.000 0.000 0.293 228 A C -1.570 176.035 177.584 0.034 0.000 1.231 228 A CA -0.881 51.169 52.037 0.023 0.000 0.883 228 A CB 0.399 19.411 19.000 0.020 0.000 1.133 228 A HN 0.207 nan 8.150 nan 0.000 0.533 229 P HA 0.391 nan 4.420 nan 0.000 0.272 229 P C 0.686 178.017 177.300 0.051 0.000 1.230 229 P CA 1.060 64.180 63.100 0.032 0.000 0.788 229 P CB 0.709 32.422 31.700 0.023 0.000 0.949 230 G N 0.335 109.160 108.800 0.041 0.000 2.520 230 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.264 230 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.264 230 G C -0.150 174.762 174.900 0.020 0.000 1.140 230 G CA -0.625 44.498 45.100 0.038 0.000 1.012 230 G HN 0.665 nan 8.290 nan 0.000 0.511 231 R N -0.098 120.385 120.500 -0.028 0.000 2.390 231 R HA 0.488 4.828 4.340 -0.000 0.000 0.291 231 R C 0.560 176.603 176.300 -0.429 0.000 1.070 231 R CA -0.983 55.028 56.100 -0.150 0.000 1.014 231 R CB 0.408 30.673 30.300 -0.059 0.000 1.007 231 R HN 0.369 nan 8.270 nan 0.000 0.466 232 L N 4.744 125.393 121.223 -0.956 0.000 2.600 232 L HA 0.120 4.460 4.340 -0.000 0.000 0.278 232 L C -0.836 175.705 176.870 -0.548 0.000 1.139 232 L CA 1.089 55.452 54.840 -0.796 0.000 0.933 232 L CB 0.339 41.822 42.059 -0.961 0.000 1.266 232 L HN 0.636 nan 8.230 nan 0.000 0.471 233 T N 3.564 117.873 114.554 -0.408 0.000 2.949 233 T HA 0.662 5.012 4.350 -0.000 0.000 0.287 233 T C -0.819 173.639 174.700 -0.403 0.000 1.034 233 T CA -0.543 61.307 62.100 -0.416 0.000 1.018 233 T CB 2.114 70.791 68.868 -0.319 0.000 1.135 233 T HN 0.431 nan 8.240 nan 0.000 0.532 234 V N 1.962 121.562 119.914 -0.523 0.000 2.567 234 V HA 0.679 4.799 4.120 -0.000 0.000 0.298 234 V C -1.941 173.940 176.094 -0.355 0.000 1.047 234 V CA -0.799 61.266 62.300 -0.393 0.000 0.880 234 V CB 0.507 32.006 31.823 -0.540 0.000 1.009 234 V HN 0.751 nan 8.190 nan 0.000 0.429 235 F N 3.206 123.061 119.950 -0.159 0.000 2.432 235 F HA 0.665 5.192 4.527 0.000 0.000 0.329 235 F C 0.942 176.698 175.800 -0.073 0.000 1.076 235 F CA -0.354 57.602 58.000 -0.073 0.000 1.018 235 F CB 2.169 41.148 39.000 -0.036 0.000 1.201 235 F HN 0.441 nan 8.300 nan 0.000 0.489 236 T N 0.849 115.526 114.554 0.204 0.000 2.909 236 T HA 0.079 4.429 4.350 -0.000 0.000 0.286 236 T C 1.194 175.982 174.700 0.146 0.000 1.002 236 T CA -0.318 61.873 62.100 0.152 0.000 1.074 236 T CB 1.074 70.059 68.868 0.195 0.000 0.984 236 T HN 0.780 nan 8.240 nan 0.000 0.495 237 E N 1.768 122.026 120.200 0.096 0.000 2.114 237 E HA -0.154 4.196 4.350 -0.000 0.000 0.199 237 E C 1.835 178.469 176.600 0.055 0.000 1.008 237 E CA 1.485 57.917 56.400 0.054 0.000 0.810 237 E CB 0.036 29.758 29.700 0.037 0.000 0.739 237 E HN 0.550 nan 8.360 nan 0.000 0.456 238 S N -0.408 115.339 115.700 0.079 0.000 2.428 238 S HA -0.014 4.456 4.470 -0.000 0.000 0.230 238 S C 1.785 176.447 174.600 0.103 0.000 1.014 238 S CA 0.631 58.876 58.200 0.076 0.000 0.957 238 S CB 0.116 63.361 63.200 0.075 0.000 0.784 238 S HN 0.428 nan 8.310 nan 0.000 0.499 239 A N 1.346 124.259 122.820 0.155 0.000 1.897 239 A HA 0.109 4.429 4.320 -0.000 0.000 0.215 239 A C 2.024 179.755 177.584 0.245 0.000 1.181 239 A CA 0.774 52.953 52.037 0.235 0.000 0.620 239 A CB -0.606 18.588 19.000 0.323 0.000 0.821 239 A HN 0.440 nan 8.150 nan 0.000 0.443 240 L N -0.743 120.559 121.223 0.132 0.000 2.083 240 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 240 L C 2.943 179.795 176.870 -0.031 0.000 1.083 240 L CA 1.421 56.197 54.840 -0.108 0.000 0.752 240 L CB -0.456 41.472 42.059 -0.219 0.000 0.899 240 L HN 0.474 nan 8.230 nan 0.000 0.433 241 A N -0.719 122.107 122.820 0.011 0.000 1.897 241 A HA -0.246 4.074 4.320 -0.000 0.000 0.215 241 A C 2.167 179.777 177.584 0.044 0.000 1.181 241 A CA 1.585 53.633 52.037 0.019 0.000 0.620 241 A CB -0.395 18.616 19.000 0.017 0.000 0.821 241 A HN 0.492 nan 8.150 nan 0.000 0.443 242 E N -0.553 119.688 120.200 0.068 0.000 2.152 242 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 242 E C 1.511 178.160 176.600 0.082 0.000 0.983 242 E CA 0.816 57.259 56.400 0.072 0.000 0.818 242 E CB -0.008 29.741 29.700 0.082 0.000 0.758 242 E HN 0.246 nan 8.360 nan 0.000 0.467 243 V N 0.540 120.524 119.914 0.116 0.000 3.305 243 V HA -0.085 4.035 4.120 -0.000 0.000 0.269 243 V C 1.872 178.005 176.094 0.066 0.000 1.157 243 V CA 1.202 63.576 62.300 0.124 0.000 1.157 243 V CB -0.185 31.789 31.823 0.250 0.000 0.772 243 V HN 0.420 nan 8.190 nan 0.000 0.498 244 A N -0.431 122.427 122.820 0.065 0.000 1.897 244 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 244 A C 1.922 179.518 177.584 0.020 0.000 1.181 244 A CA 1.297 53.362 52.037 0.048 0.000 0.620 244 A CB -0.252 18.777 19.000 0.047 0.000 0.821 244 A HN 0.613 nan 8.150 nan 0.000 0.443 245 E N -0.222 119.991 120.200 0.022 0.000 2.445 245 E HA 0.047 4.397 4.350 -0.000 0.000 0.189 245 E C 0.314 176.918 176.600 0.008 0.000 1.069 245 E CA -0.371 56.037 56.400 0.013 0.000 0.871 245 E CB 0.221 29.931 29.700 0.016 0.000 0.991 245 E HN 0.332 nan 8.360 nan 0.000 0.481 246 R N 0.000 120.502 120.500 0.004 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 246 R CB 0.000 30.301 30.300 0.001 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535