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 1y0b_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXEALKRKI EEEGVVLSDQ VLKVDSFLNH QIDPLLXQRI GDEFASRFAK DATA SEQUENCE DGITKIVTIE SSGIAPAVXT GLKLGVPVVF ARKHKSLTLT DNLLTASVYS DATA SEQUENCE FTKQTESQIA VSGTHLSDQD HVLIIDDFLA NGQAAHGLVS IVKQAGASIA DATA SEQUENCE GIGIVIEKSF QPGRDELVKL GYRVESLARI QSLEEGKVSF VQE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.446 175.510 -0.107 0.000 1.280 -1 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 -1 N CB 0.000 38.438 38.487 -0.082 0.000 1.341 3 A N 1.196 123.922 122.820 -0.156 0.000 1.908 3 A HA -0.114 4.206 4.320 0.001 0.000 0.218 3 A C 2.101 179.561 177.584 -0.207 0.000 1.181 3 A CA 1.824 53.765 52.037 -0.161 0.000 0.627 3 A CB -0.577 18.338 19.000 -0.142 0.000 0.818 3 A HN 0.235 nan 8.150 nan 0.000 0.445 4 L N -0.216 120.881 121.223 -0.210 0.000 2.017 4 L HA -0.113 4.228 4.340 0.001 0.000 0.208 4 L C 2.188 178.934 176.870 -0.207 0.000 1.073 4 L CA 2.286 56.996 54.840 -0.217 0.000 0.745 4 L CB -0.589 41.377 42.059 -0.157 0.000 0.894 4 L HN 0.341 nan 8.230 nan 0.000 0.432 5 K N -0.991 119.241 120.400 -0.278 0.000 2.057 5 K HA -0.130 4.190 4.320 0.001 0.000 0.207 5 K C 2.147 178.677 176.600 -0.117 0.000 1.049 5 K CA 1.196 57.250 56.287 -0.388 0.000 0.931 5 K CB -0.141 31.921 32.500 -0.730 0.000 0.714 5 K HN 0.239 nan 8.250 nan 0.000 0.440 6 R N 1.126 121.549 120.500 -0.128 0.000 2.081 6 R HA -0.106 4.234 4.340 0.001 0.000 0.235 6 R C 2.165 178.420 176.300 -0.075 0.000 1.131 6 R CA 1.239 57.298 56.100 -0.068 0.000 0.960 6 R CB -0.373 29.875 30.300 -0.087 0.000 0.856 6 R HN 0.075 nan 8.270 nan 0.000 0.436 7 K N 1.016 121.301 120.400 -0.192 0.000 2.026 7 K HA -0.030 4.291 4.320 0.001 0.000 0.208 7 K C 2.100 178.617 176.600 -0.139 0.000 1.048 7 K CA 1.070 57.152 56.287 -0.341 0.000 0.929 7 K CB -0.286 31.715 32.500 -0.831 0.000 0.713 7 K HN 0.060 nan 8.250 nan 0.000 0.439 8 I N 0.707 121.293 120.570 0.028 0.000 2.163 8 I HA -0.307 3.864 4.170 0.001 0.000 0.243 8 I C 2.040 178.304 176.117 0.244 0.000 1.085 8 I CA 1.624 63.108 61.300 0.306 0.000 1.347 8 I CB -0.272 37.997 38.000 0.449 0.000 1.044 8 I HN 0.302 nan 8.210 nan 0.000 0.408 9 E N 0.383 120.712 120.200 0.215 0.000 2.110 9 E HA -0.233 4.118 4.350 0.001 0.000 0.193 9 E C 2.006 178.667 176.600 0.102 0.000 0.988 9 E CA 1.208 57.705 56.400 0.163 0.000 0.804 9 E CB -0.019 29.782 29.700 0.169 0.000 0.745 9 E HN 0.539 nan 8.360 nan 0.000 0.458 10 E N -0.052 120.193 120.200 0.075 0.000 2.250 10 E HA -0.045 4.305 4.350 0.001 0.000 0.192 10 E C 1.295 177.940 176.600 0.074 0.000 0.986 10 E CA 0.566 56.998 56.400 0.052 0.000 0.849 10 E CB 0.366 30.075 29.700 0.015 0.000 0.797 10 E HN 0.200 nan 8.360 nan 0.000 0.482 11 E N -0.304 119.967 120.200 0.119 0.000 2.536 11 E HA 0.123 4.473 4.350 0.001 0.000 0.220 11 E C 0.547 177.278 176.600 0.218 0.000 0.876 11 E CA -0.191 56.310 56.400 0.168 0.000 1.190 11 E CB 1.188 31.018 29.700 0.216 0.000 1.191 11 E HN 0.029 nan 8.360 nan 0.000 0.557 12 G N 1.436 110.385 108.800 0.248 0.000 2.483 12 G HA2 0.342 4.302 3.960 0.001 0.000 0.248 12 G HA3 0.342 4.302 3.960 0.001 0.000 0.248 12 G C -0.261 174.718 174.900 0.131 0.000 1.248 12 G CA -0.147 45.084 45.100 0.220 0.000 0.838 12 G HN -0.057 nan 8.290 nan 0.000 0.566 13 V N 2.184 122.158 119.914 0.101 0.000 2.487 13 V HA 0.269 4.390 4.120 0.001 0.000 0.298 13 V C 0.026 176.152 176.094 0.053 0.000 1.028 13 V CA -0.755 61.584 62.300 0.065 0.000 0.860 13 V CB 1.842 33.695 31.823 0.050 0.000 0.991 13 V HN 0.553 nan 8.190 nan 0.000 0.427 14 V N 6.497 126.435 119.914 0.039 0.000 2.408 14 V HA 0.349 4.470 4.120 0.001 0.000 0.267 14 V C 0.057 176.160 176.094 0.016 0.000 1.047 14 V CA -0.225 62.092 62.300 0.028 0.000 0.937 14 V CB 0.943 32.774 31.823 0.014 0.000 0.999 14 V HN 0.595 nan 8.190 nan 0.000 0.472 15 L N 4.736 125.967 121.223 0.012 0.000 2.307 15 L HA 0.389 4.730 4.340 0.001 0.000 0.282 15 L C 1.091 177.961 176.870 0.001 0.000 1.051 15 L CA -0.220 54.622 54.840 0.003 0.000 0.804 15 L CB 1.591 43.647 42.059 -0.005 0.000 1.197 15 L HN 0.952 nan 8.230 nan 0.000 0.431 16 S N 0.507 116.205 115.700 -0.003 0.000 3.419 16 S HA -0.290 4.181 4.470 0.001 0.000 0.350 16 S C 0.467 175.063 174.600 -0.008 0.000 1.128 16 S CA 0.945 59.142 58.200 -0.005 0.000 0.999 16 S CB -1.650 61.548 63.200 -0.003 0.000 0.923 16 S HN 0.993 nan 8.310 nan 0.000 0.522 17 D N -0.234 120.159 120.400 -0.012 0.000 3.059 17 D HA -0.254 4.386 4.640 0.001 0.000 0.220 17 D C 0.830 177.113 176.300 -0.027 0.000 1.169 17 D CA 1.890 55.873 54.000 -0.028 0.000 0.902 17 D CB -1.378 39.396 40.800 -0.044 0.000 1.116 17 D HN 1.114 nan 8.370 nan 0.000 0.417 18 Q N -2.424 117.385 119.800 0.015 0.000 1.891 18 Q HA 0.181 4.521 4.340 0.001 0.000 0.206 18 Q C -0.039 176.025 176.000 0.107 0.000 0.710 18 Q CA -0.180 55.670 55.803 0.078 0.000 0.840 18 Q CB 0.669 29.458 28.738 0.085 0.000 1.211 18 Q HN 0.089 nan 8.270 nan 0.000 0.424 19 V N 2.849 122.787 119.914 0.041 0.000 2.394 19 V HA 0.364 4.485 4.120 0.001 0.000 0.282 19 V C -0.650 175.452 176.094 0.014 0.000 1.031 19 V CA -0.778 61.519 62.300 -0.004 0.000 0.881 19 V CB 1.529 33.324 31.823 -0.045 0.000 0.982 19 V HN 0.346 nan 8.190 nan 0.000 0.451 20 L N 5.875 127.114 121.223 0.026 0.000 2.260 20 L HA 0.461 4.801 4.340 0.001 0.000 0.289 20 L C 0.060 176.967 176.870 0.062 0.000 1.057 20 L CA 0.084 54.984 54.840 0.099 0.000 0.811 20 L CB 0.723 42.927 42.059 0.242 0.000 1.184 20 L HN 0.629 nan 8.230 nan 0.000 0.429 21 K N 4.542 124.972 120.400 0.049 0.000 2.262 21 K HA 0.481 4.802 4.320 0.001 0.000 0.282 21 K C -0.423 176.200 176.600 0.038 0.000 1.066 21 K CA -0.406 55.894 56.287 0.023 0.000 0.901 21 K CB 0.711 33.217 32.500 0.010 0.000 1.089 21 K HN 0.590 nan 8.250 nan 0.000 0.476 22 V N 0.926 120.827 119.914 -0.022 0.000 2.711 22 V HA 0.233 4.353 4.120 0.001 0.000 0.335 22 V C -0.164 175.738 176.094 -0.320 0.000 1.235 22 V CA -0.606 61.559 62.300 -0.225 0.000 1.250 22 V CB 0.610 32.172 31.823 -0.436 0.000 1.469 22 V HN 0.650 nan 8.190 nan 0.000 0.646 23 D N 1.831 122.169 120.400 -0.104 0.000 2.348 23 D HA -0.080 4.560 4.640 0.001 0.000 0.216 23 D C 2.301 178.590 176.300 -0.018 0.000 0.970 23 D CA 1.701 55.686 54.000 -0.026 0.000 0.889 23 D CB 0.292 41.131 40.800 0.066 0.000 0.912 23 D HN 0.750 nan 8.370 nan 0.000 0.524 24 S N -0.636 115.058 115.700 -0.010 0.000 2.496 24 S HA -0.049 4.421 4.470 0.001 0.000 0.224 24 S C 1.344 176.046 174.600 0.170 0.000 0.996 24 S CA 0.211 58.466 58.200 0.092 0.000 0.927 24 S CB -0.378 62.924 63.200 0.170 0.000 0.774 24 S HN 0.438 nan 8.310 nan 0.000 0.524 25 F N -2.089 117.886 119.950 0.041 0.000 2.964 25 F HA 0.575 5.102 4.527 0.001 0.000 0.371 25 F C 0.913 176.735 175.800 0.037 0.000 1.026 25 F CA -0.714 57.303 58.000 0.028 0.000 1.106 25 F CB 0.213 39.225 39.000 0.021 0.000 1.135 25 F HN 0.172 nan 8.300 nan 0.000 0.557 26 L N 0.577 121.566 121.223 -0.390 0.000 2.641 26 L HA 0.508 4.848 4.340 0.001 0.000 0.207 26 L C 0.853 177.680 176.870 -0.072 0.000 1.049 26 L CA 1.017 55.738 54.840 -0.199 0.000 0.866 26 L CB -0.103 41.764 42.059 -0.320 0.000 1.264 26 L HN 0.021 nan 8.230 nan 0.000 0.483 27 N N -1.642 117.013 118.700 -0.074 0.000 2.205 27 N HA 0.072 4.812 4.740 0.001 0.000 0.201 27 N C 0.386 175.949 175.510 0.087 0.000 1.128 27 N CA 0.406 53.465 53.050 0.015 0.000 0.867 27 N CB 0.727 39.224 38.487 0.017 0.000 0.996 27 N HN 0.466 nan 8.380 nan 0.000 0.503 28 H N -0.274 118.767 119.070 -0.048 0.000 1.785 28 H HA 0.188 4.744 4.556 0.001 0.000 0.135 28 H C -0.327 174.989 175.328 -0.019 0.000 1.141 28 H CA 0.197 56.227 56.048 -0.031 0.000 1.104 28 H CB 0.318 30.062 29.762 -0.029 0.000 0.672 28 H HN -0.024 nan 8.280 nan 0.000 0.274 29 Q N 1.398 121.142 119.800 -0.094 0.000 2.293 29 Q HA 0.504 4.844 4.340 0.001 0.000 0.251 29 Q C -0.846 175.148 176.000 -0.009 0.000 0.930 29 Q CA -0.405 55.339 55.803 -0.099 0.000 0.893 29 Q CB 0.797 29.489 28.738 -0.077 0.000 1.215 29 Q HN 0.445 nan 8.270 nan 0.000 0.425 30 I N 2.762 123.336 120.570 0.007 0.000 2.433 30 I HA 0.187 4.357 4.170 0.001 0.000 0.292 30 I C -0.731 175.425 176.117 0.066 0.000 1.001 30 I CA -0.805 60.523 61.300 0.046 0.000 1.119 30 I CB 1.830 39.845 38.000 0.025 0.000 1.289 30 I HN 0.601 nan 8.210 nan 0.000 0.438 31 D N 8.451 128.922 120.400 0.119 0.000 2.441 31 D HA 0.243 4.884 4.640 0.001 0.000 0.221 31 D C -1.777 174.557 176.300 0.056 0.000 1.156 31 D CA -2.081 51.972 54.000 0.088 0.000 0.896 31 D CB 1.577 42.444 40.800 0.111 0.000 1.028 31 D HN 0.186 nan 8.370 nan 0.000 0.509 32 P HA -0.104 nan 4.420 nan 0.000 0.217 32 P C 1.566 178.874 177.300 0.012 0.000 1.150 32 P CA 0.239 63.351 63.100 0.020 0.000 0.832 32 P CB 0.370 32.077 31.700 0.011 0.000 0.787 33 L N -1.329 119.896 121.223 0.004 0.000 2.056 33 L HA -0.015 4.325 4.340 0.001 0.000 0.207 33 L C 1.251 178.111 176.870 -0.017 0.000 1.078 33 L CA 1.219 56.054 54.840 -0.009 0.000 0.749 33 L CB -1.209 40.840 42.059 -0.016 0.000 0.901 33 L HN -0.100 nan 8.230 nan 0.000 0.433 37 R N 0.771 121.250 120.500 -0.034 0.000 2.081 37 R HA -0.020 4.320 4.340 0.001 0.000 0.235 37 R C 2.178 178.417 176.300 -0.101 0.000 1.131 37 R CA 1.875 57.938 56.100 -0.062 0.000 0.960 37 R CB -0.218 30.038 30.300 -0.073 0.000 0.856 37 R HN 0.307 nan 8.270 nan 0.000 0.436 38 I N 0.208 120.709 120.570 -0.115 0.000 2.163 38 I HA -0.225 3.946 4.170 0.001 0.000 0.243 38 I C 2.596 178.593 176.117 -0.200 0.000 1.085 38 I CA 1.657 62.824 61.300 -0.223 0.000 1.347 38 I CB -0.669 37.245 38.000 -0.145 0.000 1.044 38 I HN 0.336 nan 8.210 nan 0.000 0.408 39 G N 0.189 108.991 108.800 0.003 0.000 2.418 39 G HA2 -0.258 3.703 3.960 0.001 0.000 0.217 39 G HA3 -0.258 3.703 3.960 0.001 0.000 0.217 39 G C 1.229 176.187 174.900 0.096 0.000 1.158 39 G CA 1.047 46.224 45.100 0.128 0.000 0.771 39 G HN 0.290 nan 8.290 nan 0.000 0.545 40 D N 0.133 120.547 120.400 0.023 0.000 2.144 40 D HA -0.054 4.587 4.640 0.001 0.000 0.199 40 D C 2.318 178.624 176.300 0.010 0.000 0.984 40 D CA 1.190 55.202 54.000 0.020 0.000 0.834 40 D CB -0.125 40.672 40.800 -0.005 0.000 0.955 40 D HN 0.382 nan 8.370 nan 0.000 0.465 41 E N 0.020 120.179 120.200 -0.068 0.000 2.047 41 E HA -0.104 4.246 4.350 0.001 0.000 0.191 41 E C 1.916 178.521 176.600 0.008 0.000 0.987 41 E CA 0.974 57.313 56.400 -0.102 0.000 0.799 41 E CB -0.548 29.008 29.700 -0.240 0.000 0.752 41 E HN 0.338 nan 8.360 nan 0.000 0.449 42 F N 0.425 120.423 119.950 0.081 0.000 2.095 42 F HA -0.214 4.314 4.527 0.001 0.000 0.298 42 F C 2.397 178.331 175.800 0.225 0.000 1.104 42 F CA 0.699 58.799 58.000 0.166 0.000 1.232 42 F CB -0.384 38.677 39.000 0.101 0.000 0.987 42 F HN 0.170 nan 8.300 nan 0.000 0.475 43 A N -0.866 122.147 122.820 0.322 0.000 1.908 43 A HA -0.250 4.071 4.320 0.001 0.000 0.218 43 A C 2.246 179.941 177.584 0.185 0.000 1.181 43 A CA 2.060 54.230 52.037 0.223 0.000 0.627 43 A CB -1.166 17.916 19.000 0.137 0.000 0.818 43 A HN 0.349 nan 8.150 nan 0.000 0.445 44 S N -0.624 115.152 115.700 0.127 0.000 2.368 44 S HA -0.176 4.294 4.470 0.001 0.000 0.225 44 S C 2.141 176.770 174.600 0.047 0.000 1.030 44 S CA 1.423 59.663 58.200 0.067 0.000 0.999 44 S CB -0.338 62.877 63.200 0.025 0.000 0.844 44 S HN 0.631 nan 8.310 nan 0.000 0.459 45 R N -0.955 119.582 120.500 0.062 0.000 2.148 45 R HA 0.028 4.368 4.340 0.001 0.000 0.227 45 R C 0.683 176.790 176.300 -0.321 0.000 1.103 45 R CA 1.106 57.134 56.100 -0.120 0.000 0.983 45 R CB -0.224 29.999 30.300 -0.128 0.000 0.874 45 R HN 0.461 nan 8.270 nan 0.000 0.451 46 F N -0.786 119.204 119.950 0.067 0.000 2.698 46 F HA 0.343 4.870 4.527 0.001 0.000 0.304 46 F C 1.596 177.425 175.800 0.048 0.000 1.108 46 F CA -0.408 57.622 58.000 0.051 0.000 1.263 46 F CB 0.483 39.503 39.000 0.034 0.000 1.013 46 F HN -0.069 nan 8.300 nan 0.000 0.532 47 A N 0.200 123.110 122.820 0.149 0.000 2.070 47 A HA -0.103 4.218 4.320 0.001 0.000 0.220 47 A C 1.750 179.388 177.584 0.090 0.000 1.159 47 A CA 1.245 53.347 52.037 0.108 0.000 0.656 47 A CB -0.304 18.738 19.000 0.069 0.000 0.800 47 A HN 0.330 nan 8.150 nan 0.000 0.453 48 K N -0.345 120.103 120.400 0.081 0.000 2.726 48 K HA 0.170 4.491 4.320 0.001 0.000 0.209 48 K C -0.615 176.043 176.600 0.097 0.000 1.082 48 K CA -0.062 56.266 56.287 0.068 0.000 1.081 48 K CB 0.496 33.017 32.500 0.036 0.000 0.830 48 K HN 0.271 nan 8.250 nan 0.000 0.470 49 D N 0.416 120.909 120.400 0.156 0.000 2.433 49 D HA 0.035 4.675 4.640 0.001 0.000 0.211 49 D C 0.773 177.235 176.300 0.270 0.000 1.114 49 D CA 0.219 54.355 54.000 0.228 0.000 0.837 49 D CB 1.037 42.034 40.800 0.328 0.000 0.984 49 D HN 0.419 nan 8.370 nan 0.000 0.505 50 G N 2.359 111.272 108.800 0.187 0.000 2.295 50 G HA2 -0.256 3.704 3.960 0.001 0.000 0.287 50 G HA3 -0.256 3.704 3.960 0.001 0.000 0.287 50 G C 0.368 175.411 174.900 0.237 0.000 1.055 50 G CA -0.275 44.925 45.100 0.166 0.000 0.922 50 G HN 0.228 nan 8.290 nan 0.000 0.503 51 I N 0.980 121.659 120.570 0.183 0.000 2.683 51 I HA 0.129 4.300 4.170 0.001 0.000 0.286 51 I C 1.801 177.962 176.117 0.073 0.000 1.175 51 I CA 1.314 62.670 61.300 0.093 0.000 1.429 51 I CB 0.482 38.490 38.000 0.014 0.000 1.371 51 I HN 0.414 nan 8.210 nan 0.000 0.569 52 T N 2.291 116.881 114.554 0.061 0.000 2.990 52 T HA 0.216 4.566 4.350 0.001 0.000 0.250 52 T C 0.546 175.254 174.700 0.014 0.000 1.041 52 T CA -0.100 62.027 62.100 0.046 0.000 1.010 52 T CB 0.668 69.573 68.868 0.062 0.000 1.003 52 T HN 0.590 nan 8.240 nan 0.000 0.499 53 K N -0.007 120.384 120.400 -0.016 0.000 2.578 53 K HA 0.611 4.931 4.320 0.001 0.000 0.269 53 K C -2.138 174.414 176.600 -0.080 0.000 0.941 53 K CA -0.838 55.429 56.287 -0.034 0.000 0.847 53 K CB 2.060 34.550 32.500 -0.018 0.000 1.397 53 K HN 0.156 nan 8.250 nan 0.000 0.422 54 I N 3.025 123.549 120.570 -0.076 0.000 2.441 54 I HA 0.399 4.569 4.170 0.001 0.000 0.295 54 I C -0.697 175.370 176.117 -0.083 0.000 0.994 54 I CA -1.168 60.065 61.300 -0.111 0.000 1.144 54 I CB 2.011 39.948 38.000 -0.105 0.000 1.314 54 I HN 0.212 nan 8.210 nan 0.000 0.445 55 V N 4.949 124.799 119.914 -0.107 0.000 2.495 55 V HA 0.571 4.691 4.120 0.001 0.000 0.298 55 V C -0.017 176.034 176.094 -0.072 0.000 1.031 55 V CA -0.213 62.044 62.300 -0.072 0.000 0.871 55 V CB 1.918 33.696 31.823 -0.077 0.000 0.988 55 V HN 0.860 nan 8.190 nan 0.000 0.432 56 T N 4.199 118.747 114.554 -0.011 0.000 2.626 56 T HA 0.721 5.071 4.350 0.001 0.000 0.279 56 T C -1.583 173.153 174.700 0.060 0.000 0.983 56 T CA -0.459 61.642 62.100 0.001 0.000 1.059 56 T CB 1.606 70.476 68.868 0.003 0.000 1.396 56 T HN 0.558 nan 8.240 nan 0.000 0.519 57 I N 1.493 122.103 120.570 0.067 0.000 2.619 57 I HA 0.439 4.609 4.170 0.001 0.000 0.292 57 I C -0.284 175.891 176.117 0.096 0.000 1.100 57 I CA -0.949 60.412 61.300 0.102 0.000 1.043 57 I CB 1.987 40.018 38.000 0.052 0.000 1.239 57 I HN 0.907 nan 8.210 nan 0.000 0.420 58 E N 4.879 125.173 120.200 0.155 0.000 2.437 58 E HA 0.093 4.444 4.350 0.001 0.000 0.263 58 E C -0.543 176.076 176.600 0.032 0.000 1.030 58 E CA -0.282 56.143 56.400 0.042 0.000 0.934 58 E CB 1.055 30.822 29.700 0.111 0.000 0.943 58 E HN 0.552 nan 8.360 nan 0.000 0.444 59 S N 1.639 117.338 115.700 -0.002 0.000 2.599 59 S HA -0.018 4.452 4.470 0.001 0.000 0.236 59 S C 1.714 176.281 174.600 -0.055 0.000 1.077 59 S CA 0.108 58.273 58.200 -0.059 0.000 0.906 59 S CB 0.292 63.468 63.200 -0.040 0.000 0.804 59 S HN 0.509 nan 8.310 nan 0.000 0.497 60 S N 1.527 117.222 115.700 -0.007 0.000 2.447 60 S HA 0.003 4.473 4.470 0.001 0.000 0.233 60 S C 2.006 176.614 174.600 0.013 0.000 1.006 60 S CA 0.964 59.173 58.200 0.015 0.000 0.957 60 S CB -0.457 62.777 63.200 0.057 0.000 0.773 60 S HN 0.627 nan 8.310 nan 0.000 0.507 61 G N 1.430 110.233 108.800 0.006 0.000 2.484 61 G HA2 -0.060 3.900 3.960 0.001 0.000 0.218 61 G HA3 -0.060 3.900 3.960 0.001 0.000 0.218 61 G C 1.246 176.133 174.900 -0.022 0.000 1.130 61 G CA 0.227 45.327 45.100 0.001 0.000 0.784 61 G HN 0.478 nan 8.290 nan 0.000 0.543 62 I N 1.334 121.863 120.570 -0.068 0.000 2.127 62 I HA -0.218 3.952 4.170 0.001 0.000 0.241 62 I C 3.292 179.376 176.117 -0.056 0.000 1.075 62 I CA 1.125 62.358 61.300 -0.111 0.000 1.334 62 I CB -0.272 37.566 38.000 -0.270 0.000 1.040 62 I HN 0.238 nan 8.210 nan 0.000 0.405 63 A N 1.498 124.296 122.820 -0.037 0.000 1.865 63 A HA -0.132 4.188 4.320 0.001 0.000 0.217 63 A C 0.250 177.852 177.584 0.030 0.000 1.191 63 A CA 1.952 53.987 52.037 -0.005 0.000 0.623 63 A CB -2.117 16.887 19.000 0.006 0.000 0.826 63 A HN 0.328 nan 8.150 nan 0.000 0.444 64 P HA -0.077 nan 4.420 nan 0.000 0.218 64 P C 1.533 178.895 177.300 0.103 0.000 1.149 64 P CA 1.769 64.939 63.100 0.117 0.000 0.817 64 P CB -0.161 31.646 31.700 0.178 0.000 0.785 65 A N 0.208 123.049 122.820 0.034 0.000 1.898 65 A HA -0.020 4.301 4.320 0.001 0.000 0.216 65 A C 1.600 179.192 177.584 0.012 0.000 1.181 65 A CA 1.057 53.091 52.037 -0.006 0.000 0.620 65 A CB -1.324 17.660 19.000 -0.026 0.000 0.819 65 A HN 0.069 nan 8.150 nan 0.000 0.442 69 G N 1.741 110.557 108.800 0.027 0.000 2.422 69 G HA2 -0.085 3.875 3.960 0.001 0.000 0.218 69 G HA3 -0.085 3.875 3.960 0.001 0.000 0.218 69 G C 1.478 176.392 174.900 0.023 0.000 1.146 69 G CA 1.318 46.427 45.100 0.015 0.000 0.769 69 G HN 0.375 nan 8.290 nan 0.000 0.547 70 L N 0.600 121.840 121.223 0.028 0.000 1.989 70 L HA 0.049 4.389 4.340 0.001 0.000 0.211 70 L C 2.633 179.521 176.870 0.030 0.000 1.071 70 L CA 2.411 57.267 54.840 0.026 0.000 0.749 70 L CB -0.500 41.574 42.059 0.025 0.000 0.890 70 L HN 0.171 nan 8.230 nan 0.000 0.431 71 K N -0.581 119.842 120.400 0.039 0.000 2.057 71 K HA -0.056 4.264 4.320 0.001 0.000 0.206 71 K C 1.981 178.608 176.600 0.046 0.000 1.050 71 K CA 1.579 57.891 56.287 0.043 0.000 0.935 71 K CB -0.386 32.146 32.500 0.053 0.000 0.715 71 K HN 0.407 nan 8.250 nan 0.000 0.439 72 L N -0.877 120.376 121.223 0.050 0.000 2.395 72 L HA 0.107 4.448 4.340 0.001 0.000 0.218 72 L C 0.868 177.761 176.870 0.038 0.000 1.130 72 L CA 0.584 55.454 54.840 0.051 0.000 0.826 72 L CB -0.283 41.806 42.059 0.050 0.000 0.941 72 L HN 0.559 nan 8.230 nan 0.000 0.451 73 G N 1.085 109.903 108.800 0.030 0.000 2.248 73 G HA2 -0.198 3.763 3.960 0.001 0.000 0.263 73 G HA3 -0.198 3.763 3.960 0.001 0.000 0.263 73 G C -0.075 174.838 174.900 0.021 0.000 1.082 73 G CA 0.251 45.366 45.100 0.025 0.000 0.863 73 G HN 0.306 nan 8.290 nan 0.000 0.495 74 V N -3.138 116.786 119.914 0.017 0.000 2.962 74 V HA 0.975 5.096 4.120 0.001 0.000 0.313 74 V C -2.042 174.055 176.094 0.004 0.000 1.099 74 V CA -2.352 59.955 62.300 0.010 0.000 0.971 74 V CB 2.308 34.133 31.823 0.004 0.000 1.028 74 V HN 0.163 nan 8.190 nan 0.000 0.430 75 P HA 0.385 nan 4.420 nan 0.000 0.272 75 P C -0.862 176.433 177.300 -0.008 0.000 1.230 75 P CA -0.182 62.917 63.100 -0.003 0.000 0.788 75 P CB 1.337 33.034 31.700 -0.005 0.000 0.949 76 V N 1.712 121.626 119.914 -0.001 0.000 2.487 76 V HA 0.262 4.382 4.120 0.001 0.000 0.298 76 V C 0.012 176.120 176.094 0.022 0.000 1.028 76 V CA -0.685 61.623 62.300 0.012 0.000 0.860 76 V CB 2.148 33.992 31.823 0.035 0.000 0.991 76 V HN 0.245 nan 8.190 nan 0.000 0.427 77 V N 5.795 125.713 119.914 0.006 0.000 2.384 77 V HA 0.517 4.637 4.120 0.001 0.000 0.287 77 V C -0.453 175.664 176.094 0.038 0.000 1.020 77 V CA -0.604 61.674 62.300 -0.036 0.000 0.850 77 V CB 1.289 33.078 31.823 -0.057 0.000 0.987 77 V HN 0.764 nan 8.190 nan 0.000 0.436 78 F N 3.015 122.938 119.950 -0.044 0.000 2.415 78 F HA 0.912 5.440 4.527 0.001 0.000 0.348 78 F C 0.430 176.219 175.800 -0.018 0.000 1.119 78 F CA -1.030 56.951 58.000 -0.031 0.000 1.069 78 F CB 0.788 39.773 39.000 -0.025 0.000 1.124 78 F HN 0.562 nan 8.300 nan 0.000 0.472 79 A N 4.822 127.692 122.820 0.084 0.000 2.445 79 A HA 0.470 4.790 4.320 0.001 0.000 0.242 79 A C 0.224 177.867 177.584 0.098 0.000 1.075 79 A CA -0.665 51.389 52.037 0.027 0.000 0.777 79 A CB 0.306 19.322 19.000 0.026 0.000 1.013 79 A HN 0.840 nan 8.150 nan 0.000 0.493 80 R N 1.201 121.721 120.500 0.034 0.000 2.532 80 R HA 0.319 4.659 4.340 0.001 0.000 0.295 80 R C -0.018 176.298 176.300 0.027 0.000 0.968 80 R CA -0.476 55.668 56.100 0.073 0.000 0.916 80 R CB 1.630 31.951 30.300 0.034 0.000 1.124 80 R HN 0.821 nan 8.270 nan 0.000 0.463 81 K N 0.590 121.006 120.400 0.026 0.000 2.352 81 K HA 0.139 4.459 4.320 0.001 0.000 0.194 81 K C 0.294 176.671 176.600 -0.373 0.000 1.038 81 K CA 0.583 56.783 56.287 -0.146 0.000 1.023 81 K CB 0.461 32.878 32.500 -0.138 0.000 0.840 81 K HN 0.468 nan 8.250 nan 0.000 0.519 82 H N 0.202 119.289 119.070 0.030 0.000 2.907 82 H HA 0.267 4.823 4.556 0.001 0.000 0.361 82 H C -0.608 174.732 175.328 0.020 0.000 1.194 82 H CA -0.917 55.144 56.048 0.021 0.000 1.152 82 H CB 1.289 31.064 29.762 0.021 0.000 1.867 82 H HN -0.192 nan 8.280 nan 0.000 0.561 83 K N 1.218 121.706 120.400 0.147 0.000 2.451 83 K HA 0.117 4.437 4.320 0.001 0.000 0.280 83 K C 0.246 176.891 176.600 0.076 0.000 1.020 83 K CA 0.151 56.486 56.287 0.080 0.000 1.008 83 K CB 0.806 33.342 32.500 0.060 0.000 0.917 83 K HN 0.315 nan 8.250 nan 0.000 0.478 84 S N 2.244 117.975 115.700 0.052 0.000 2.537 84 S HA 0.164 4.634 4.470 0.001 0.000 0.301 84 S C 0.909 175.527 174.600 0.029 0.000 1.092 84 S CA -0.841 57.386 58.200 0.045 0.000 1.048 84 S CB 1.108 64.332 63.200 0.039 0.000 1.053 84 S HN 0.592 nan 8.310 nan 0.000 0.501 85 L N 4.473 125.713 121.223 0.028 0.000 2.089 85 L HA -0.061 4.280 4.340 0.001 0.000 0.213 85 L C 2.060 178.940 176.870 0.016 0.000 1.079 85 L CA 2.973 57.825 54.840 0.021 0.000 0.758 85 L CB -0.848 41.224 42.059 0.021 0.000 0.891 85 L HN 0.951 nan 8.230 nan 0.000 0.433 86 T N -4.279 110.284 114.554 0.015 0.000 3.003 86 T HA 0.210 4.560 4.350 0.001 0.000 0.261 86 T C 0.535 175.241 174.700 0.009 0.000 1.003 86 T CA -0.232 61.876 62.100 0.013 0.000 0.917 86 T CB -0.342 68.536 68.868 0.016 0.000 1.084 86 T HN 0.084 nan 8.240 nan 0.000 0.522 87 L N 2.773 123.999 121.223 0.005 0.000 2.454 87 L HA 0.535 4.876 4.340 0.001 0.000 0.284 87 L C 0.907 177.775 176.870 -0.004 0.000 1.139 87 L CA 0.653 55.491 54.840 -0.003 0.000 0.911 87 L CB 0.608 42.660 42.059 -0.012 0.000 1.262 87 L HN 0.272 nan 8.230 nan 0.000 0.453 88 T N 0.618 115.167 114.554 -0.008 0.000 3.123 88 T HA 0.108 4.458 4.350 0.001 0.000 0.266 88 T C -0.345 174.343 174.700 -0.020 0.000 0.873 88 T CA 0.122 62.216 62.100 -0.011 0.000 0.854 88 T CB 0.002 68.867 68.868 -0.006 0.000 1.254 88 T HN 0.684 nan 8.240 nan 0.000 0.570 89 D N 1.286 121.667 120.400 -0.030 0.000 2.193 89 D HA 0.292 4.933 4.640 0.001 0.000 0.244 89 D C -0.049 176.216 176.300 -0.059 0.000 1.064 89 D CA -0.359 53.614 54.000 -0.046 0.000 0.845 89 D CB 0.563 41.328 40.800 -0.058 0.000 1.148 89 D HN 0.315 nan 8.370 nan 0.000 0.464 90 N N 0.813 119.481 118.700 -0.052 0.000 2.708 90 N HA -0.159 4.581 4.740 0.001 0.000 0.249 90 N C -0.425 175.057 175.510 -0.046 0.000 1.097 90 N CA 0.047 53.065 53.050 -0.054 0.000 0.710 90 N CB -0.675 37.765 38.487 -0.078 0.000 1.032 90 N HN 0.542 nan 8.380 nan 0.000 0.551 91 L N 1.523 122.725 121.223 -0.035 0.000 2.477 91 L HA 0.112 4.453 4.340 0.001 0.000 0.272 91 L C 0.622 177.478 176.870 -0.024 0.000 1.157 91 L CA 0.522 55.345 54.840 -0.029 0.000 0.889 91 L CB 0.312 42.357 42.059 -0.023 0.000 1.158 91 L HN 0.090 nan 8.230 nan 0.000 0.473 92 L N 4.234 125.443 121.223 -0.024 0.000 2.272 92 L HA 0.450 4.790 4.340 0.001 0.000 0.289 92 L C 0.422 177.282 176.870 -0.016 0.000 1.032 92 L CA -0.421 54.408 54.840 -0.018 0.000 0.810 92 L CB 1.546 43.595 42.059 -0.017 0.000 1.205 92 L HN 0.616 nan 8.230 nan 0.000 0.422 93 T N 0.164 114.710 114.554 -0.013 0.000 2.932 93 T HA 0.901 5.252 4.350 0.001 0.000 0.289 93 T C -0.445 174.251 174.700 -0.007 0.000 1.039 93 T CA -0.811 61.282 62.100 -0.012 0.000 1.024 93 T CB 2.458 71.318 68.868 -0.013 0.000 1.090 93 T HN 0.671 nan 8.240 nan 0.000 0.496 94 A N 0.946 123.763 122.820 -0.005 0.000 2.515 94 A HA 0.766 5.087 4.320 0.001 0.000 0.298 94 A C -0.179 177.408 177.584 0.004 0.000 1.059 94 A CA -0.850 51.189 52.037 0.004 0.000 0.698 94 A CB 1.847 20.854 19.000 0.011 0.000 1.289 94 A HN 0.852 nan 8.150 nan 0.000 0.404 95 S N 0.188 115.894 115.700 0.011 0.000 2.537 95 S HA 0.564 5.035 4.470 0.001 0.000 0.275 95 S C -0.616 174.005 174.600 0.036 0.000 1.272 95 S CA -0.263 57.946 58.200 0.015 0.000 1.050 95 S CB 0.445 63.652 63.200 0.011 0.000 0.961 95 S HN 0.823 nan 8.310 nan 0.000 0.496 96 V N 6.148 126.083 119.914 0.036 0.000 2.407 96 V HA 0.324 4.445 4.120 0.001 0.000 0.291 96 V C -0.735 175.399 176.094 0.067 0.000 1.018 96 V CA -0.813 61.522 62.300 0.058 0.000 0.842 96 V CB 0.970 32.811 31.823 0.031 0.000 0.996 96 V HN 0.880 nan 8.190 nan 0.000 0.426 97 Y N 3.698 123.970 120.300 -0.047 0.000 2.299 97 Y HA 0.532 5.082 4.550 0.000 0.000 0.326 97 Y C 0.637 176.482 175.900 -0.091 0.000 1.164 97 Y CA 0.040 58.070 58.100 -0.116 0.000 1.234 97 Y CB 1.679 40.005 38.460 -0.224 0.000 1.219 97 Y HN 0.598 nan 8.280 nan 0.000 0.497 98 S N 5.872 121.064 115.700 -0.846 0.000 2.438 98 S HA 0.288 4.758 4.470 0.001 0.000 0.316 98 S C 0.397 174.408 174.600 -0.981 0.000 1.084 98 S CA -0.597 57.235 58.200 -0.613 0.000 1.107 98 S CB -0.147 62.839 63.200 -0.356 0.000 0.981 98 S HN 0.745 nan 8.310 nan 0.000 0.466 99 F N 2.928 122.627 119.950 -0.419 0.000 2.186 99 F HA -0.022 4.506 4.527 0.001 0.000 0.299 99 F C 2.648 178.379 175.800 -0.115 0.000 1.090 99 F CA 1.311 59.231 58.000 -0.133 0.000 1.307 99 F CB -0.368 38.677 39.000 0.074 0.000 1.019 99 F HN 0.516 nan 8.300 nan 0.000 0.489 100 T N -0.083 114.501 114.554 0.050 0.000 2.857 100 T HA -0.141 4.209 4.350 0.001 0.000 0.266 100 T C 1.463 176.142 174.700 -0.036 0.000 1.048 100 T CA 1.309 63.420 62.100 0.017 0.000 1.139 100 T CB -0.205 68.662 68.868 -0.002 0.000 0.874 100 T HN 0.328 nan 8.240 nan 0.000 0.455 101 K N 0.747 121.081 120.400 -0.110 0.000 2.413 101 K HA 0.303 4.623 4.320 0.001 0.000 0.204 101 K C -0.033 176.480 176.600 -0.146 0.000 1.041 101 K CA -0.221 56.002 56.287 -0.106 0.000 1.082 101 K CB 0.373 32.816 32.500 -0.095 0.000 0.871 101 K HN 0.135 nan 8.250 nan 0.000 0.535 102 Q N 1.727 121.375 119.800 -0.254 0.000 2.435 102 Q HA -0.179 4.161 4.340 0.001 0.000 0.312 102 Q C -0.640 175.259 176.000 -0.168 0.000 1.333 102 Q CA 1.113 56.773 55.803 -0.239 0.000 0.883 102 Q CB -1.858 26.881 28.738 0.003 0.000 1.170 102 Q HN 0.678 nan 8.270 nan 0.000 0.443 103 T N -3.738 110.629 114.554 -0.312 0.000 2.901 103 T HA 0.723 5.073 4.350 0.001 0.000 0.293 103 T C -0.613 173.998 174.700 -0.147 0.000 1.084 103 T CA -1.055 60.959 62.100 -0.143 0.000 1.008 103 T CB 2.883 71.686 68.868 -0.109 0.000 1.170 103 T HN 0.232 nan 8.240 nan 0.000 0.509 104 E N 0.096 120.282 120.200 -0.023 0.000 2.288 104 E HA 0.638 4.989 4.350 0.001 0.000 0.268 104 E C -0.958 175.630 176.600 -0.020 0.000 0.885 104 E CA -0.782 55.625 56.400 0.011 0.000 0.767 104 E CB 1.836 31.584 29.700 0.081 0.000 1.220 104 E HN 0.903 nan 8.360 nan 0.000 0.427 105 S N 2.367 118.052 115.700 -0.026 0.000 2.667 105 S HA 0.510 4.981 4.470 0.001 0.000 0.292 105 S C -0.938 173.640 174.600 -0.038 0.000 1.126 105 S CA -0.984 57.188 58.200 -0.046 0.000 0.881 105 S CB 1.925 65.081 63.200 -0.073 0.000 1.132 105 S HN 0.431 nan 8.310 nan 0.000 0.492 106 Q N 0.735 120.502 119.800 -0.056 0.000 2.316 106 Q HA 0.717 5.058 4.340 0.001 0.000 0.264 106 Q C -0.769 175.196 176.000 -0.059 0.000 0.987 106 Q CA -0.719 55.058 55.803 -0.045 0.000 0.852 106 Q CB 1.239 29.953 28.738 -0.040 0.000 1.287 106 Q HN 0.805 nan 8.270 nan 0.000 0.448 107 I N -0.222 120.327 120.570 -0.036 0.000 2.797 107 I HA 1.029 5.199 4.170 0.001 0.000 0.307 107 I C -1.049 175.054 176.117 -0.023 0.000 1.033 107 I CA -1.146 60.135 61.300 -0.032 0.000 1.071 107 I CB 2.302 40.292 38.000 -0.017 0.000 1.255 107 I HN 0.594 nan 8.210 nan 0.000 0.445 108 A N 4.186 126.993 122.820 -0.021 0.000 2.486 108 A HA 0.846 5.166 4.320 0.001 0.000 0.300 108 A C -1.356 176.210 177.584 -0.030 0.000 1.048 108 A CA -0.590 51.433 52.037 -0.023 0.000 0.696 108 A CB 1.972 20.958 19.000 -0.023 0.000 1.278 108 A HN 0.604 nan 8.150 nan 0.000 0.405 109 V N 0.888 120.785 119.914 -0.029 0.000 2.760 109 V HA 0.540 4.660 4.120 0.001 0.000 0.309 109 V C 0.413 176.493 176.094 -0.022 0.000 1.077 109 V CA -0.595 61.685 62.300 -0.033 0.000 0.910 109 V CB 2.116 33.923 31.823 -0.027 0.000 1.008 109 V HN 1.055 nan 8.190 nan 0.000 0.424 110 S N 2.867 118.564 115.700 -0.006 0.000 2.510 110 S HA 0.268 4.739 4.470 0.001 0.000 0.279 110 S C 1.457 176.015 174.600 -0.069 0.000 1.284 110 S CA 0.283 58.461 58.200 -0.037 0.000 1.059 110 S CB 1.019 64.194 63.200 -0.041 0.000 0.901 110 S HN 1.122 nan 8.310 nan 0.000 0.491 111 G N 3.601 112.352 108.800 -0.082 0.000 2.535 111 G HA2 -0.117 3.844 3.960 0.001 0.000 0.218 111 G HA3 -0.117 3.844 3.960 0.001 0.000 0.218 111 G C 1.175 175.999 174.900 -0.126 0.000 1.122 111 G CA 0.950 46.003 45.100 -0.078 0.000 0.769 111 G HN 0.752 nan 8.290 nan 0.000 0.549 112 T N 0.435 114.843 114.554 -0.244 0.000 2.881 112 T HA -0.072 4.278 4.350 0.001 0.000 0.270 112 T C 1.591 176.062 174.700 -0.381 0.000 1.068 112 T CA 0.906 62.792 62.100 -0.357 0.000 1.131 112 T CB -0.217 68.338 68.868 -0.521 0.000 0.871 112 T HN 0.455 nan 8.240 nan 0.000 0.479 113 H N -0.606 118.441 119.070 -0.038 0.000 2.520 113 H HA 0.436 4.992 4.556 0.001 0.000 0.284 113 H C -0.515 174.793 175.328 -0.034 0.000 1.037 113 H CA -0.281 55.744 56.048 -0.039 0.000 1.168 113 H CB 0.278 30.005 29.762 -0.058 0.000 1.497 113 H HN 0.162 nan 8.280 nan 0.000 0.547 114 L N 1.053 122.292 121.223 0.026 0.000 2.441 114 L HA 0.296 4.637 4.340 0.001 0.000 0.270 114 L C -0.188 176.682 176.870 0.001 0.000 0.973 114 L CA -0.515 54.334 54.840 0.016 0.000 0.842 114 L CB 2.087 44.150 42.059 0.006 0.000 1.239 114 L HN -0.030 nan 8.230 nan 0.000 0.406 115 S N 1.495 117.201 115.700 0.011 0.000 2.593 115 S HA 0.355 4.826 4.470 0.001 0.000 0.297 115 S C 0.827 175.436 174.600 0.016 0.000 1.112 115 S CA -0.393 57.812 58.200 0.009 0.000 1.043 115 S CB 1.019 64.227 63.200 0.013 0.000 1.054 115 S HN 0.713 nan 8.310 nan 0.000 0.516 116 D N 2.285 122.693 120.400 0.013 0.000 2.378 116 D HA -0.108 4.532 4.640 0.001 0.000 0.222 116 D C 0.923 177.238 176.300 0.026 0.000 0.980 116 D CA 0.802 54.814 54.000 0.019 0.000 0.907 116 D CB 0.023 40.831 40.800 0.013 0.000 0.899 116 D HN 0.470 nan 8.370 nan 0.000 0.527 117 Q N 0.341 120.155 119.800 0.025 0.000 2.425 117 Q HA 0.073 4.413 4.340 0.001 0.000 0.204 117 Q C -0.037 175.991 176.000 0.047 0.000 0.933 117 Q CA 0.224 56.044 55.803 0.028 0.000 0.939 117 Q CB 0.120 28.870 28.738 0.020 0.000 1.044 117 Q HN 0.409 nan 8.270 nan 0.000 0.513 118 D N 0.861 121.292 120.400 0.052 0.000 2.382 118 D HA 0.055 4.695 4.640 0.001 0.000 0.245 118 D C -0.427 175.951 176.300 0.129 0.000 1.120 118 D CA 0.311 54.352 54.000 0.069 0.000 0.890 118 D CB 0.604 41.428 40.800 0.040 0.000 1.201 118 D HN 0.005 nan 8.370 nan 0.000 0.433 119 H N 1.293 120.366 119.070 0.005 0.000 2.792 119 H HA 0.399 4.955 4.556 0.001 0.000 0.298 119 H C -1.351 173.970 175.328 -0.013 0.000 1.042 119 H CA -0.579 55.475 56.048 0.009 0.000 1.300 119 H CB 0.278 30.054 29.762 0.024 0.000 1.431 119 H HN -0.063 nan 8.280 nan 0.000 0.496 120 V N 6.136 125.926 119.914 -0.207 0.000 2.427 120 V HA 0.185 4.305 4.120 0.001 0.000 0.286 120 V C -0.277 175.622 176.094 -0.324 0.000 1.034 120 V CA -0.921 61.256 62.300 -0.206 0.000 0.893 120 V CB 1.371 33.116 31.823 -0.130 0.000 0.982 120 V HN 0.593 nan 8.190 nan 0.000 0.452 121 L N 6.835 127.857 121.223 -0.336 0.000 2.257 121 L HA 0.565 4.905 4.340 0.001 0.000 0.290 121 L C -0.307 176.334 176.870 -0.381 0.000 1.044 121 L CA 0.268 54.824 54.840 -0.473 0.000 0.810 121 L CB 0.695 42.387 42.059 -0.613 0.000 1.193 121 L HN 0.509 nan 8.230 nan 0.000 0.425 122 I N 6.053 126.400 120.570 -0.372 0.000 2.395 122 I HA 0.296 4.466 4.170 0.001 0.000 0.289 122 I C -0.299 175.603 176.117 -0.359 0.000 1.023 122 I CA -0.200 60.921 61.300 -0.298 0.000 1.350 122 I CB 0.899 38.747 38.000 -0.253 0.000 1.409 122 I HN 0.418 nan 8.210 nan 0.000 0.507 123 I N 5.352 125.739 120.570 -0.304 0.000 2.509 123 I HA 0.472 4.643 4.170 0.001 0.000 0.293 123 I C -0.599 175.399 176.117 -0.198 0.000 1.020 123 I CA -0.276 60.809 61.300 -0.357 0.000 1.088 123 I CB 1.693 39.477 38.000 -0.361 0.000 1.267 123 I HN 0.509 nan 8.210 nan 0.000 0.430 124 D N 2.934 123.235 120.400 -0.165 0.000 2.583 124 D HA 0.206 4.846 4.640 0.001 0.000 0.248 124 D C 0.275 176.571 176.300 -0.007 0.000 1.209 124 D CA -0.248 53.717 54.000 -0.058 0.000 0.848 124 D CB 2.444 43.218 40.800 -0.042 0.000 1.431 124 D HN 0.556 nan 8.370 nan 0.000 0.436 125 D N 0.259 120.683 120.400 0.039 0.000 2.110 125 D HA -0.044 4.596 4.640 0.001 0.000 0.202 125 D C 0.362 176.620 176.300 -0.071 0.000 0.975 125 D CA 0.825 54.842 54.000 0.028 0.000 0.839 125 D CB -0.045 40.813 40.800 0.097 0.000 0.996 125 D HN 0.202 nan 8.370 nan 0.000 0.464 126 F N -0.228 119.732 119.950 0.017 0.000 2.508 126 F HA 0.446 4.973 4.527 0.000 0.000 0.325 126 F C -0.435 175.360 175.800 -0.008 0.000 1.090 126 F CA -1.243 56.764 58.000 0.011 0.000 0.945 126 F CB 2.180 41.178 39.000 -0.003 0.000 1.156 126 F HN -0.165 nan 8.300 nan 0.000 0.463 127 L N 3.560 124.884 121.223 0.169 0.000 2.319 127 L HA 0.770 5.110 4.340 0.001 0.000 0.281 127 L C -0.431 176.483 176.870 0.074 0.000 1.005 127 L CA 0.057 54.949 54.840 0.086 0.000 0.828 127 L CB 0.617 42.692 42.059 0.026 0.000 1.227 127 L HN 0.740 nan 8.230 nan 0.000 0.415 128 A N 3.889 126.729 122.820 0.034 0.000 1.936 128 A HA 0.359 4.679 4.320 0.001 0.000 0.197 128 A C 1.081 178.625 177.584 -0.065 0.000 2.189 128 A CA 0.031 52.038 52.037 -0.050 0.000 1.491 128 A CB 0.092 19.062 19.000 -0.051 0.000 1.021 128 A HN 0.612 nan 8.150 nan 0.000 0.537 129 N N -0.106 118.580 118.700 -0.024 0.000 2.463 129 N HA 0.146 4.887 4.740 0.001 0.000 0.181 129 N C 1.110 176.669 175.510 0.082 0.000 1.078 129 N CA 1.325 54.371 53.050 -0.006 0.000 0.902 129 N CB 0.632 39.147 38.487 0.047 0.000 0.970 129 N HN 1.004 nan 8.380 nan 0.000 0.451 130 G N 0.667 109.509 108.800 0.069 0.000 2.176 130 G HA2 -0.271 3.689 3.960 0.001 0.000 0.253 130 G HA3 -0.271 3.689 3.960 0.001 0.000 0.253 130 G C 1.010 175.973 174.900 0.105 0.000 0.979 130 G CA 0.301 45.421 45.100 0.032 0.000 0.641 130 G HN 0.240 nan 8.290 nan 0.000 0.530 131 Q N 0.011 119.935 119.800 0.206 0.000 2.123 131 Q HA 0.151 4.491 4.340 0.001 0.000 0.199 131 Q C 2.991 179.081 176.000 0.149 0.000 0.966 131 Q CA 1.973 57.930 55.803 0.257 0.000 0.845 131 Q CB -0.673 28.223 28.738 0.262 0.000 0.907 131 Q HN 0.961 nan 8.270 nan 0.000 0.439 132 A N 1.258 124.124 122.820 0.078 0.000 1.902 132 A HA -0.062 4.259 4.320 0.001 0.000 0.217 132 A C 2.354 179.939 177.584 0.001 0.000 1.181 132 A CA 1.850 53.908 52.037 0.036 0.000 0.623 132 A CB -0.677 18.336 19.000 0.021 0.000 0.818 132 A HN 0.349 nan 8.150 nan 0.000 0.443 133 A N -0.887 121.907 122.820 -0.043 0.000 1.883 133 A HA -0.230 4.090 4.320 0.001 0.000 0.217 133 A C 2.060 179.555 177.584 -0.148 0.000 1.186 133 A CA 1.705 53.661 52.037 -0.134 0.000 0.624 133 A CB -1.007 17.871 19.000 -0.203 0.000 0.822 133 A HN 0.651 nan 8.150 nan 0.000 0.444 134 H N -0.614 118.446 119.070 -0.017 0.000 2.387 134 H HA -0.117 4.440 4.556 0.001 0.000 0.299 134 H C 2.461 177.779 175.328 -0.018 0.000 1.099 134 H CA 1.325 57.367 56.048 -0.010 0.000 1.315 134 H CB -0.763 29.025 29.762 0.043 0.000 1.380 134 H HN 0.515 nan 8.280 nan 0.000 0.513 135 G N 0.812 109.678 108.800 0.110 0.000 2.421 135 G HA2 -0.187 3.773 3.960 0.001 0.000 0.216 135 G HA3 -0.187 3.773 3.960 0.001 0.000 0.216 135 G C 1.964 176.869 174.900 0.008 0.000 1.171 135 G CA 0.594 45.725 45.100 0.052 0.000 0.775 135 G HN 0.276 nan 8.290 nan 0.000 0.543 136 L N 0.136 121.345 121.223 -0.024 0.000 2.056 136 L HA -0.058 4.282 4.340 0.001 0.000 0.207 136 L C 3.004 179.826 176.870 -0.079 0.000 1.078 136 L CA 0.310 55.117 54.840 -0.055 0.000 0.749 136 L CB -0.549 41.462 42.059 -0.079 0.000 0.901 136 L HN 0.075 nan 8.230 nan 0.000 0.433 137 V N -0.634 119.212 119.914 -0.112 0.000 2.282 137 V HA -0.357 3.763 4.120 0.001 0.000 0.249 137 V C 2.762 178.833 176.094 -0.039 0.000 1.057 137 V CA 2.202 64.415 62.300 -0.144 0.000 1.032 137 V CB -0.501 31.183 31.823 -0.231 0.000 0.645 137 V HN 0.499 nan 8.190 nan 0.000 0.447 138 S N -0.602 115.100 115.700 0.004 0.000 2.368 138 S HA -0.168 4.302 4.470 0.001 0.000 0.225 138 S C 1.915 176.520 174.600 0.008 0.000 1.030 138 S CA 1.855 60.069 58.200 0.023 0.000 0.999 138 S CB -0.375 62.844 63.200 0.032 0.000 0.844 138 S HN 0.511 nan 8.310 nan 0.000 0.459 139 I N 0.965 121.531 120.570 -0.006 0.000 2.226 139 I HA -0.134 4.036 4.170 0.001 0.000 0.245 139 I C 2.308 178.418 176.117 -0.012 0.000 1.100 139 I CA 0.982 62.276 61.300 -0.010 0.000 1.374 139 I CB -0.360 37.630 38.000 -0.017 0.000 1.057 139 I HN 0.201 nan 8.210 nan 0.000 0.413 140 V N 0.930 120.831 119.914 -0.022 0.000 2.295 140 V HA -0.303 3.818 4.120 0.001 0.000 0.246 140 V C 2.414 178.511 176.094 0.006 0.000 1.049 140 V CA 1.851 64.141 62.300 -0.018 0.000 1.024 140 V CB -0.698 31.098 31.823 -0.044 0.000 0.648 140 V HN 0.395 nan 8.190 nan 0.000 0.447 141 K N -0.355 120.055 120.400 0.017 0.000 2.057 141 K HA -0.219 4.101 4.320 0.001 0.000 0.207 141 K C 2.245 178.860 176.600 0.025 0.000 1.049 141 K CA 1.551 57.859 56.287 0.036 0.000 0.931 141 K CB -0.253 32.280 32.500 0.056 0.000 0.714 141 K HN 0.543 nan 8.250 nan 0.000 0.440 142 Q N 0.076 119.885 119.800 0.015 0.000 2.181 142 Q HA -0.120 4.220 4.340 0.001 0.000 0.205 142 Q C 1.915 177.918 176.000 0.005 0.000 0.980 142 Q CA 1.380 57.188 55.803 0.009 0.000 0.862 142 Q CB -0.116 28.623 28.738 0.003 0.000 0.905 142 Q HN 0.330 nan 8.270 nan 0.000 0.429 143 A N -0.164 122.658 122.820 0.004 0.000 2.206 143 A HA 0.225 4.546 4.320 0.001 0.000 0.211 143 A C 1.571 179.161 177.584 0.009 0.000 1.158 143 A CA 0.846 52.884 52.037 0.001 0.000 0.761 143 A CB -0.330 18.669 19.000 -0.001 0.000 0.801 143 A HN 0.479 nan 8.150 nan 0.000 0.473 144 G N -2.036 106.774 108.800 0.017 0.000 2.162 144 G HA2 0.041 4.001 3.960 0.001 0.000 0.260 144 G HA3 0.041 4.001 3.960 0.001 0.000 0.260 144 G C 0.475 175.396 174.900 0.035 0.000 0.976 144 G CA 0.523 45.638 45.100 0.024 0.000 0.655 144 G HN 1.551 nan 8.290 nan 0.000 0.533 145 A N -0.170 122.672 122.820 0.037 0.000 2.272 145 A HA 0.861 5.181 4.320 0.001 0.000 0.275 145 A C 0.846 178.477 177.584 0.079 0.000 1.096 145 A CA 0.804 52.873 52.037 0.053 0.000 0.822 145 A CB 0.699 19.721 19.000 0.037 0.000 1.088 145 A HN 1.865 nan 8.150 nan 0.000 0.495 146 S N -0.530 115.248 115.700 0.130 0.000 2.638 146 S HA 0.730 5.200 4.470 0.001 0.000 0.298 146 S C -0.538 174.141 174.600 0.131 0.000 1.111 146 S CA -0.525 57.790 58.200 0.192 0.000 1.027 146 S CB 0.895 64.277 63.200 0.304 0.000 1.064 146 S HN 0.466 nan 8.310 nan 0.000 0.525 147 I N 1.845 122.488 120.570 0.122 0.000 2.330 147 I HA 0.429 4.599 4.170 0.001 0.000 0.289 147 I C 1.040 177.151 176.117 -0.010 0.000 1.001 147 I CA -0.692 60.603 61.300 -0.008 0.000 1.193 147 I CB 1.599 39.591 38.000 -0.013 0.000 1.345 147 I HN 0.930 nan 8.210 nan 0.000 0.461 148 A N 4.709 127.346 122.820 -0.305 0.000 2.016 148 A HA 0.579 4.900 4.320 0.001 0.000 0.217 148 A C 1.081 178.738 177.584 0.123 0.000 1.162 148 A CA 1.058 52.980 52.037 -0.191 0.000 0.662 148 A CB -0.167 18.571 19.000 -0.437 0.000 0.812 148 A HN 0.896 nan 8.150 nan 0.000 0.450 149 G N -1.996 106.798 108.800 -0.010 0.000 2.324 149 G HA2 0.419 4.379 3.960 0.001 0.000 0.293 149 G HA3 0.419 4.379 3.960 0.001 0.000 0.293 149 G C -1.680 173.123 174.900 -0.161 0.000 1.297 149 G CA -0.551 44.611 45.100 0.104 0.000 0.853 149 G HN 0.346 nan 8.290 nan 0.000 0.535 150 I N 0.714 121.249 120.570 -0.057 0.000 2.478 150 I HA 0.582 4.752 4.170 0.001 0.000 0.287 150 I C 0.495 176.538 176.117 -0.123 0.000 1.042 150 I CA -0.651 60.544 61.300 -0.174 0.000 1.067 150 I CB 2.364 40.282 38.000 -0.137 0.000 1.233 150 I HN 0.777 nan 8.210 nan 0.000 0.431 151 G N 7.188 115.767 108.800 -0.368 0.000 2.335 151 G HA2 0.710 4.670 3.960 0.001 0.000 0.316 151 G HA3 0.710 4.670 3.960 0.001 0.000 0.316 151 G C -0.724 173.925 174.900 -0.418 0.000 1.129 151 G CA -0.279 44.508 45.100 -0.521 0.000 0.899 151 G HN 0.321 nan 8.290 nan 0.000 0.448 152 I N 3.100 123.697 120.570 0.046 0.000 2.465 152 I HA 0.180 4.351 4.170 0.001 0.000 0.291 152 I C 1.121 177.434 176.117 0.327 0.000 1.014 152 I CA -0.601 60.768 61.300 0.116 0.000 1.093 152 I CB 1.865 39.900 38.000 0.059 0.000 1.267 152 I HN 0.256 nan 8.210 nan 0.000 0.431 153 V N 6.482 126.526 119.914 0.217 0.000 2.255 153 V HA 0.011 4.132 4.120 0.001 0.000 0.243 153 V C 0.834 176.899 176.094 -0.049 0.000 1.038 153 V CA 1.464 63.832 62.300 0.113 0.000 1.008 153 V CB 0.019 31.867 31.823 0.043 0.000 0.645 153 V HN 0.512 nan 8.190 nan 0.000 0.449 154 I N 0.487 120.918 120.570 -0.233 0.000 2.439 154 I HA 0.379 4.549 4.170 0.001 0.000 0.285 154 I C -0.400 175.618 176.117 -0.165 0.000 1.021 154 I CA -0.165 60.964 61.300 -0.287 0.000 1.091 154 I CB 1.953 39.547 38.000 -0.677 0.000 1.242 154 I HN 0.204 nan 8.210 nan 0.000 0.439 155 E N 7.015 127.216 120.200 0.001 0.000 2.151 155 E HA 0.320 4.670 4.350 0.001 0.000 0.275 155 E C -0.910 175.725 176.600 0.059 0.000 0.936 155 E CA -0.806 55.620 56.400 0.043 0.000 0.777 155 E CB 1.265 30.993 29.700 0.046 0.000 1.108 155 E HN 0.431 nan 8.360 nan 0.000 0.401 156 K N 3.181 123.580 120.400 -0.002 0.000 2.231 156 K HA 0.168 4.489 4.320 0.001 0.000 0.275 156 K C 0.395 176.801 176.600 -0.324 0.000 1.105 156 K CA -0.157 56.008 56.287 -0.202 0.000 0.931 156 K CB 0.869 33.118 32.500 -0.418 0.000 1.296 156 K HN 0.424 nan 8.250 nan 0.000 0.446 157 S N 1.806 117.453 115.700 -0.088 0.000 2.481 157 S HA -0.102 4.369 4.470 0.001 0.000 0.231 157 S C 1.294 175.905 174.600 0.019 0.000 0.996 157 S CA 0.700 58.898 58.200 -0.002 0.000 0.942 157 S CB -0.205 63.052 63.200 0.095 0.000 0.768 157 S HN 0.673 nan 8.310 nan 0.000 0.520 158 F N 1.215 121.183 119.950 0.030 0.000 2.780 158 F HA 0.326 4.854 4.527 0.001 0.000 0.299 158 F C 0.667 176.469 175.800 0.004 0.000 1.146 158 F CA -0.493 57.516 58.000 0.014 0.000 1.428 158 F CB -0.548 38.456 39.000 0.007 0.000 1.115 158 F HN 0.052 nan 8.300 nan 0.000 0.583 159 Q N 1.970 121.521 119.800 -0.415 0.000 2.214 159 Q HA 0.239 4.579 4.340 0.001 0.000 0.251 159 Q C -1.657 174.259 176.000 -0.141 0.000 0.936 159 Q CA -2.160 53.481 55.803 -0.271 0.000 0.894 159 Q CB 1.342 29.852 28.738 -0.380 0.000 1.252 159 Q HN -0.075 nan 8.270 nan 0.000 0.448 160 P HA -0.041 nan 4.420 nan 0.000 0.241 160 P C 0.938 178.224 177.300 -0.024 0.000 1.191 160 P CA 0.606 63.668 63.100 -0.063 0.000 0.771 160 P CB 0.166 31.811 31.700 -0.092 0.000 0.929 161 G N 1.506 110.285 108.800 -0.035 0.000 2.491 161 G HA2 -0.312 3.648 3.960 0.001 0.000 0.218 161 G HA3 -0.312 3.648 3.960 0.001 0.000 0.218 161 G C 1.853 176.753 174.900 0.001 0.000 1.180 161 G CA 0.716 45.815 45.100 -0.001 0.000 0.774 161 G HN 0.255 nan 8.290 nan 0.000 0.562 162 R N 0.357 120.854 120.500 -0.004 0.000 2.080 162 R HA -0.113 4.228 4.340 0.001 0.000 0.236 162 R C 2.141 178.465 176.300 0.041 0.000 1.137 162 R CA 1.926 58.035 56.100 0.015 0.000 0.943 162 R CB -0.478 29.833 30.300 0.019 0.000 0.846 162 R HN 0.223 nan 8.270 nan 0.000 0.431 163 D N 0.484 120.908 120.400 0.040 0.000 2.149 163 D HA -0.154 4.486 4.640 0.001 0.000 0.198 163 D C 1.802 178.149 176.300 0.079 0.000 0.990 163 D CA 1.190 55.221 54.000 0.051 0.000 0.839 163 D CB -0.176 40.647 40.800 0.038 0.000 0.948 163 D HN 0.442 nan 8.370 nan 0.000 0.460 164 E N 0.077 120.340 120.200 0.105 0.000 2.051 164 E HA -0.127 4.223 4.350 0.001 0.000 0.192 164 E C 2.361 179.106 176.600 0.240 0.000 0.991 164 E CA 0.563 57.076 56.400 0.188 0.000 0.799 164 E CB -0.067 29.820 29.700 0.312 0.000 0.748 164 E HN 0.277 nan 8.360 nan 0.000 0.449 165 L N 0.350 121.676 121.223 0.171 0.000 2.056 165 L HA -0.154 4.187 4.340 0.001 0.000 0.207 165 L C 2.494 179.501 176.870 0.228 0.000 1.078 165 L CA 0.593 55.560 54.840 0.213 0.000 0.749 165 L CB -0.336 41.755 42.059 0.053 0.000 0.901 165 L HN 0.031 nan 8.230 nan 0.000 0.433 166 V N 0.215 120.209 119.914 0.133 0.000 2.343 166 V HA -0.318 3.802 4.120 0.001 0.000 0.247 166 V C 2.572 178.697 176.094 0.052 0.000 1.051 166 V CA 1.940 64.294 62.300 0.090 0.000 1.036 166 V CB -0.572 31.291 31.823 0.067 0.000 0.654 166 V HN 0.455 nan 8.190 nan 0.000 0.451 167 K N 0.116 120.553 120.400 0.061 0.000 2.113 167 K HA -0.176 4.144 4.320 0.001 0.000 0.208 167 K C 1.822 178.423 176.600 0.003 0.000 1.047 167 K CA 1.644 57.952 56.287 0.036 0.000 0.928 167 K CB -0.231 32.299 32.500 0.051 0.000 0.716 167 K HN 0.443 nan 8.250 nan 0.000 0.446 168 L N -0.298 120.932 121.223 0.012 0.000 2.610 168 L HA 0.110 4.450 4.340 0.001 0.000 0.232 168 L C 1.109 177.757 176.870 -0.370 0.000 1.149 168 L CA 0.501 55.279 54.840 -0.103 0.000 0.872 168 L CB 0.098 42.182 42.059 0.041 0.000 0.992 168 L HN 0.608 nan 8.230 nan 0.000 0.447 169 G N -1.596 107.057 108.800 -0.244 0.000 2.141 169 G HA2 -0.290 3.670 3.960 0.001 0.000 0.231 169 G HA3 -0.290 3.670 3.960 0.001 0.000 0.231 169 G C -0.116 174.636 174.900 -0.247 0.000 0.984 169 G CA -0.551 44.404 45.100 -0.241 0.000 0.660 169 G HN 0.204 nan 8.290 nan 0.000 0.525 170 Y N 0.440 120.769 120.300 0.047 0.000 2.319 170 Y HA 0.527 5.077 4.550 0.001 0.000 0.328 170 Y C 1.155 177.088 175.900 0.055 0.000 1.133 170 Y CA -0.975 57.154 58.100 0.047 0.000 1.265 170 Y CB 0.696 39.172 38.460 0.028 0.000 1.218 170 Y HN 0.214 nan 8.280 nan 0.000 0.508 171 R N 2.636 123.283 120.500 0.245 0.000 2.351 171 R HA 0.395 4.735 4.340 0.001 0.000 0.318 171 R C -1.570 174.855 176.300 0.209 0.000 1.055 171 R CA -0.149 56.064 56.100 0.189 0.000 0.968 171 R CB 0.045 30.462 30.300 0.194 0.000 0.974 171 R HN 0.549 nan 8.270 nan 0.000 0.439 172 V N 5.164 125.170 119.914 0.154 0.000 2.384 172 V HA 0.247 4.367 4.120 0.001 0.000 0.287 172 V C -0.364 175.816 176.094 0.145 0.000 1.020 172 V CA -0.609 61.772 62.300 0.134 0.000 0.850 172 V CB 1.649 33.525 31.823 0.089 0.000 0.987 172 V HN 0.739 nan 8.190 nan 0.000 0.436 173 E N 3.017 123.339 120.200 0.203 0.000 2.149 173 E HA 0.409 4.759 4.350 0.001 0.000 0.255 173 E C -0.868 175.896 176.600 0.274 0.000 0.888 173 E CA -0.227 56.313 56.400 0.234 0.000 0.742 173 E CB 1.853 31.762 29.700 0.350 0.000 1.164 173 E HN 0.556 nan 8.360 nan 0.000 0.422 174 S N 3.286 119.091 115.700 0.174 0.000 2.437 174 S HA 0.324 4.794 4.470 0.001 0.000 0.305 174 S C 1.563 176.219 174.600 0.094 0.000 1.109 174 S CA -0.567 57.724 58.200 0.151 0.000 1.099 174 S CB 1.003 64.260 63.200 0.095 0.000 1.004 174 S HN 0.423 nan 8.310 nan 0.000 0.475 175 L N 1.534 122.794 121.223 0.061 0.000 2.131 175 L HA 0.189 4.529 4.340 0.001 0.000 0.206 175 L C 1.129 177.957 176.870 -0.070 0.000 1.087 175 L CA 0.559 55.362 54.840 -0.061 0.000 0.767 175 L CB -0.237 41.709 42.059 -0.189 0.000 0.917 175 L HN 0.634 nan 8.230 nan 0.000 0.441 176 A N 0.684 123.489 122.820 -0.025 0.000 2.311 176 A HA 0.574 4.894 4.320 0.001 0.000 0.306 176 A C -0.485 177.180 177.584 0.136 0.000 1.189 176 A CA -0.480 51.562 52.037 0.008 0.000 0.791 176 A CB 0.539 19.559 19.000 0.034 0.000 1.172 176 A HN 0.138 nan 8.150 nan 0.000 0.481 177 R N 2.676 123.290 120.500 0.191 0.000 2.229 177 R HA 0.444 4.784 4.340 0.001 0.000 0.332 177 R C -1.016 175.471 176.300 0.311 0.000 0.989 177 R CA -0.258 55.963 56.100 0.201 0.000 0.842 177 R CB 1.317 31.699 30.300 0.137 0.000 1.119 177 R HN 0.675 nan 8.270 nan 0.000 0.456 178 I N 3.149 123.867 120.570 0.247 0.000 2.304 178 I HA 0.017 4.187 4.170 0.001 0.000 0.291 178 I C 1.518 177.778 176.117 0.239 0.000 1.018 178 I CA -0.022 61.396 61.300 0.198 0.000 1.260 178 I CB 1.614 39.721 38.000 0.179 0.000 1.390 178 I HN 0.651 nan 8.210 nan 0.000 0.475 179 Q N 4.108 124.008 119.800 0.167 0.000 2.123 179 Q HA -0.041 4.299 4.340 0.001 0.000 0.199 179 Q C 0.472 176.565 176.000 0.154 0.000 0.966 179 Q CA 0.856 56.762 55.803 0.171 0.000 0.845 179 Q CB 0.498 29.287 28.738 0.085 0.000 0.907 179 Q HN 0.680 nan 8.270 nan 0.000 0.439 180 S N -2.028 113.681 115.700 0.015 0.000 2.552 180 S HA 0.392 4.863 4.470 0.001 0.000 0.272 180 S C -0.800 173.693 174.600 -0.179 0.000 1.150 180 S CA -0.787 57.279 58.200 -0.224 0.000 0.849 180 S CB 1.000 64.077 63.200 -0.204 0.000 1.113 180 S HN 0.282 nan 8.310 nan 0.000 0.458 181 L N 1.874 122.938 121.223 -0.266 0.000 3.135 181 L HA 0.401 4.741 4.340 0.001 0.000 0.279 181 L C 0.434 177.221 176.870 -0.138 0.000 1.200 181 L CA -0.150 54.610 54.840 -0.132 0.000 1.016 181 L CB 0.440 42.485 42.059 -0.022 0.000 1.391 181 L HN 0.613 nan 8.230 nan 0.000 0.588 182 E N 1.874 121.963 120.200 -0.185 0.000 2.404 182 E HA -0.000 4.350 4.350 0.001 0.000 0.261 182 E C 0.123 176.669 176.600 -0.090 0.000 1.074 182 E CA -0.079 56.238 56.400 -0.138 0.000 0.917 182 E CB 0.357 29.963 29.700 -0.156 0.000 0.965 182 E HN 0.163 nan 8.360 nan 0.000 0.433 183 E N 0.666 120.826 120.200 -0.067 0.000 2.328 183 E HA -0.301 4.050 4.350 0.001 0.000 0.233 183 E C 0.357 176.934 176.600 -0.038 0.000 1.219 183 E CA 0.634 57.006 56.400 -0.046 0.000 0.717 183 E CB -2.635 27.042 29.700 -0.039 0.000 1.210 183 E HN 1.003 nan 8.360 nan 0.000 0.381 184 G N 0.581 109.359 108.800 -0.038 0.000 2.341 184 G HA2 -0.333 3.628 3.960 0.001 0.000 0.292 184 G HA3 -0.333 3.628 3.960 0.001 0.000 0.292 184 G C 0.087 174.974 174.900 -0.022 0.000 1.021 184 G CA 1.367 46.453 45.100 -0.024 0.000 0.905 184 G HN 0.952 nan 8.290 nan 0.000 0.508 185 K N -2.309 118.067 120.400 -0.040 0.000 2.551 185 K HA 0.735 5.055 4.320 0.001 0.000 0.269 185 K C -0.721 175.826 176.600 -0.089 0.000 0.949 185 K CA -1.094 55.165 56.287 -0.046 0.000 0.849 185 K CB 1.709 34.187 32.500 -0.038 0.000 1.411 185 K HN 0.348 nan 8.250 nan 0.000 0.432 186 V N 2.161 121.999 119.914 -0.127 0.000 2.364 186 V HA 0.435 4.556 4.120 0.001 0.000 0.272 186 V C -0.652 175.199 176.094 -0.405 0.000 1.036 186 V CA -0.622 61.512 62.300 -0.278 0.000 0.880 186 V CB 1.100 32.712 31.823 -0.352 0.000 0.991 186 V HN 0.802 nan 8.190 nan 0.000 0.460 187 S N 5.289 120.773 115.700 -0.360 0.000 2.437 187 S HA 0.715 5.185 4.470 0.001 0.000 0.305 187 S C -0.621 173.793 174.600 -0.310 0.000 1.109 187 S CA -0.349 57.691 58.200 -0.267 0.000 1.099 187 S CB 0.679 63.812 63.200 -0.111 0.000 1.004 187 S HN 0.432 nan 8.310 nan 0.000 0.475 188 F N 1.321 121.300 119.950 0.049 0.000 2.397 188 F HA 0.380 4.907 4.527 0.000 0.000 0.331 188 F C 0.477 176.303 175.800 0.045 0.000 1.090 188 F CA -1.108 56.922 58.000 0.051 0.000 1.065 188 F CB 0.591 39.613 39.000 0.036 0.000 1.184 188 F HN 0.178 nan 8.300 nan 0.000 0.499 189 V N 3.094 123.158 119.914 0.250 0.000 2.540 189 V HA -0.037 4.084 4.120 0.001 0.000 0.297 189 V C 0.332 176.503 176.094 0.130 0.000 1.024 189 V CA -0.378 62.014 62.300 0.153 0.000 1.105 189 V CB 0.274 32.172 31.823 0.126 0.000 0.938 189 V HN 0.583 nan 8.190 nan 0.000 0.482 190 Q N 3.416 123.271 119.800 0.092 0.000 3.207 190 Q HA 0.286 4.627 4.340 0.001 0.000 0.335 190 Q C 0.019 176.045 176.000 0.044 0.000 1.374 190 Q CA -0.117 55.725 55.803 0.065 0.000 1.023 190 Q CB 0.429 29.200 28.738 0.055 0.000 1.576 190 Q HN 0.779 nan 8.270 nan 0.000 0.515 191 E N 0.000 120.225 120.200 0.041 0.000 2.725 191 E HA 0.000 4.350 4.350 0.001 0.000 0.291 191 E CA 0.000 56.418 56.400 0.029 0.000 0.976 191 E CB 0.000 29.721 29.700 0.035 0.000 0.812 191 E HN 0.000 nan 8.360 nan 0.000 0.440