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 2x2r_1_A DATA FIRST_RESID 17 DATA SEQUENCE KNIQVVVRCR PFNLAERKAS AHSIVECDPV RKEVSVRTGG LADKSSRKTY DATA SEQUENCE TFDMVFGAST KQIDVYRSVV CPILDEVIMG YNCTIFAYGQ TGTGKTFTME DATA SEQUENCE GERSPNEEYT WEEDPLAGII PRTLHQIFEK LTDNGTEFSV KVSLLEIYNE DATA SEQUENCE ELFDLLNPSS DVSERLQMFD DPRNKRGVII KGLEEITVHN KDEVYQILEK DATA SEQUENCE GAAKRTTAAT LMNAYSSRSH SVFSVTIHMK ETTIDGEELV KIGKLNLVDL DATA SEQUENCE AGSEXXXXXX XXXXXXXXXX XXNQSLLTLG RVITALVERT PHVPYRESKL DATA SEQUENCE TRILQDSLGG RTRTSIIATI SPASLNLEET LSTLEYAHRA KNILNKPEV 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.603 176.600 0.005 0.000 0.988 17 K CA 0.000 56.293 56.287 0.010 0.000 0.838 17 K CB 0.000 32.513 32.500 0.022 0.000 1.064 18 N N 4.721 123.418 118.700 -0.005 0.000 2.492 18 N HA 0.164 4.906 4.740 0.003 0.000 0.260 18 N C 0.122 175.625 175.510 -0.011 0.000 1.215 18 N CA -0.045 52.997 53.050 -0.013 0.000 0.923 18 N CB 0.685 39.155 38.487 -0.028 0.000 1.092 18 N HN 0.528 nan 8.380 nan 0.000 0.448 19 I N 2.146 122.709 120.570 -0.012 0.000 2.752 19 I HA -0.160 4.012 4.170 0.003 0.000 0.289 19 I C 0.930 177.031 176.117 -0.026 0.000 1.197 19 I CA 0.746 62.036 61.300 -0.016 0.000 1.432 19 I CB 0.162 38.154 38.000 -0.014 0.000 1.359 19 I HN 0.270 nan 8.210 nan 0.000 0.571 20 Q N 5.161 124.945 119.800 -0.026 0.000 2.267 20 Q HA 0.447 4.789 4.340 0.003 0.000 0.255 20 Q C -1.026 174.965 176.000 -0.015 0.000 0.923 20 Q CA -0.487 55.308 55.803 -0.013 0.000 0.925 20 Q CB 2.098 30.831 28.738 -0.008 0.000 1.195 20 Q HN 0.423 nan 8.270 nan 0.000 0.417 21 V N 3.517 123.454 119.914 0.040 0.000 2.487 21 V HA 0.503 4.625 4.120 0.003 0.000 0.298 21 V C -0.201 175.958 176.094 0.109 0.000 1.028 21 V CA -0.775 61.570 62.300 0.076 0.000 0.860 21 V CB 1.526 33.464 31.823 0.192 0.000 0.991 21 V HN 0.614 nan 8.190 nan 0.000 0.427 22 V N 3.231 123.145 119.914 0.000 0.000 2.960 22 V HA 0.889 5.011 4.120 0.003 0.000 0.315 22 V C -0.691 175.286 176.094 -0.196 0.000 1.087 22 V CA -0.743 61.538 62.300 -0.033 0.000 0.982 22 V CB 2.231 34.126 31.823 0.121 0.000 1.039 22 V HN 0.488 nan 8.190 nan 0.000 0.437 23 V N 3.009 122.774 119.914 -0.249 0.000 2.604 23 V HA 0.654 4.776 4.120 0.003 0.000 0.305 23 V C -0.121 175.986 176.094 0.022 0.000 1.043 23 V CA -0.626 61.513 62.300 -0.268 0.000 0.888 23 V CB 1.718 33.221 31.823 -0.533 0.000 0.995 23 V HN 1.056 nan 8.190 nan 0.000 0.429 24 R N 3.176 123.701 120.500 0.042 0.000 2.409 24 R HA 0.562 4.905 4.340 0.003 0.000 0.313 24 R C -1.133 175.182 176.300 0.025 0.000 0.953 24 R CA -0.326 55.838 56.100 0.107 0.000 0.849 24 R CB 1.338 31.693 30.300 0.090 0.000 1.171 24 R HN 0.791 nan 8.270 nan 0.000 0.458 25 C N 5.989 125.302 119.300 0.021 0.000 2.307 25 C HA 0.493 4.955 4.460 0.003 0.000 0.340 25 C C 0.487 175.442 174.990 -0.058 0.000 1.275 25 C CA -0.677 58.320 59.018 -0.034 0.000 1.811 25 C CB -0.008 27.705 27.740 -0.045 0.000 2.372 25 C HN 0.992 nan 8.230 nan 0.000 0.531 26 R N 5.842 126.282 120.500 -0.100 0.000 2.577 26 R HA 0.692 5.034 4.340 0.003 0.000 0.269 26 R C -2.709 173.480 176.300 -0.184 0.000 1.084 26 R CA -0.989 55.028 56.100 -0.139 0.000 1.163 26 R CB -0.182 30.020 30.300 -0.164 0.000 1.100 26 R HN 0.422 nan 8.270 nan 0.000 0.547 27 P HA 0.070 nan 4.420 nan 0.000 0.274 27 P C -0.761 176.445 177.300 -0.158 0.000 1.256 27 P CA -0.445 62.559 63.100 -0.160 0.000 0.795 27 P CB 0.303 31.962 31.700 -0.069 0.000 1.038 28 F N 0.658 120.591 119.950 -0.029 0.000 2.595 28 F HA 0.021 4.550 4.527 0.003 0.000 0.359 28 F C 1.647 177.423 175.800 -0.039 0.000 1.147 28 F CA 0.327 58.312 58.000 -0.025 0.000 1.341 28 F CB 0.066 39.062 39.000 -0.007 0.000 1.104 28 F HN 0.382 nan 8.300 nan 0.000 0.603 29 N N 1.721 120.531 118.700 0.182 0.000 2.491 29 N HA 0.264 5.006 4.740 0.003 0.000 0.279 29 N C 0.345 175.896 175.510 0.067 0.000 1.236 29 N CA -0.732 52.364 53.050 0.077 0.000 0.982 29 N CB 0.379 38.884 38.487 0.031 0.000 1.194 29 N HN 0.526 nan 8.380 nan 0.000 0.582 30 L N -0.396 120.845 121.223 0.030 0.000 2.017 30 L HA 0.024 4.366 4.340 0.003 0.000 0.208 30 L C 2.273 179.144 176.870 0.001 0.000 1.073 30 L CA 2.029 56.876 54.840 0.013 0.000 0.745 30 L CB -0.968 41.096 42.059 0.007 0.000 0.894 30 L HN 0.820 nan 8.230 nan 0.000 0.432 31 A N -0.851 121.972 122.820 0.006 0.000 1.908 31 A HA -0.263 4.059 4.320 0.003 0.000 0.218 31 A C 2.139 179.718 177.584 -0.008 0.000 1.181 31 A CA 1.991 54.027 52.037 -0.001 0.000 0.627 31 A CB -0.613 18.390 19.000 0.004 0.000 0.818 31 A HN 0.587 nan 8.150 nan 0.000 0.445 32 E N -0.540 119.668 120.200 0.014 0.000 2.051 32 E HA -0.193 4.160 4.350 0.003 0.000 0.192 32 E C 2.344 178.870 176.600 -0.123 0.000 0.991 32 E CA 1.220 57.618 56.400 -0.002 0.000 0.799 32 E CB -0.195 29.596 29.700 0.151 0.000 0.748 32 E HN 0.550 nan 8.360 nan 0.000 0.449 33 R N 0.961 121.387 120.500 -0.124 0.000 2.091 33 R HA -0.114 4.228 4.340 0.003 0.000 0.238 33 R C 2.229 178.463 176.300 -0.109 0.000 1.136 33 R CA 1.221 57.222 56.100 -0.164 0.000 0.959 33 R CB -0.161 30.080 30.300 -0.098 0.000 0.856 33 R HN 0.060 nan 8.270 nan 0.000 0.437 34 K N 0.151 120.511 120.400 -0.067 0.000 2.211 34 K HA -0.028 4.294 4.320 0.003 0.000 0.203 34 K C 1.619 178.184 176.600 -0.058 0.000 1.050 34 K CA 1.103 57.360 56.287 -0.051 0.000 0.945 34 K CB 0.108 32.589 32.500 -0.032 0.000 0.732 34 K HN 0.130 nan 8.250 nan 0.000 0.451 35 A N 0.815 123.593 122.820 -0.069 0.000 2.302 35 A HA 0.079 4.401 4.320 0.003 0.000 0.219 35 A C 0.354 177.874 177.584 -0.108 0.000 1.243 35 A CA -0.009 51.983 52.037 -0.074 0.000 0.856 35 A CB -0.115 18.849 19.000 -0.059 0.000 0.893 35 A HN 0.145 nan 8.150 nan 0.000 0.491 36 S N -1.159 114.469 115.700 -0.121 0.000 3.614 36 S HA -0.186 4.286 4.470 0.003 0.000 0.360 36 S C 0.593 175.073 174.600 -0.199 0.000 1.023 36 S CA 0.340 58.457 58.200 -0.137 0.000 1.114 36 S CB -2.249 60.891 63.200 -0.099 0.000 0.907 36 S HN 1.650 nan 8.310 nan 0.000 0.470 37 A N 1.359 124.035 122.820 -0.241 0.000 2.520 37 A HA 0.415 4.737 4.320 0.003 0.000 0.245 37 A C 0.383 177.881 177.584 -0.144 0.000 1.072 37 A CA 0.302 52.208 52.037 -0.218 0.000 0.761 37 A CB 0.125 19.016 19.000 -0.182 0.000 1.004 37 A HN 0.493 nan 8.150 nan 0.000 0.499 38 H N 1.142 120.194 119.070 -0.030 0.000 2.481 38 H HA 0.405 4.963 4.556 0.003 0.000 0.339 38 H C 0.576 176.063 175.328 0.265 0.000 1.131 38 H CA -0.439 55.644 56.048 0.058 0.000 1.301 38 H CB 1.448 31.240 29.762 0.050 0.000 1.476 38 H HN 0.639 nan 8.280 nan 0.000 0.529 39 S N 1.460 117.446 115.700 0.476 0.000 2.565 39 S HA 0.208 4.680 4.470 0.003 0.000 0.276 39 S C 1.243 175.961 174.600 0.198 0.000 1.326 39 S CA -0.569 57.854 58.200 0.372 0.000 1.045 39 S CB -0.151 63.214 63.200 0.274 0.000 0.918 39 S HN 0.643 nan 8.310 nan 0.000 0.505 40 I N 2.083 122.734 120.570 0.135 0.000 4.050 40 I HA 0.493 4.665 4.170 0.003 0.000 0.327 40 I C -0.959 175.198 176.117 0.067 0.000 1.473 40 I CA -0.464 60.894 61.300 0.096 0.000 1.124 40 I CB 0.732 38.789 38.000 0.096 0.000 1.129 40 I HN 0.225 nan 8.210 nan 0.000 0.428 41 V N 2.170 122.110 119.914 0.044 0.000 2.487 41 V HA 0.513 4.636 4.120 0.003 0.000 0.298 41 V C -0.515 175.594 176.094 0.025 0.000 1.028 41 V CA -0.315 62.004 62.300 0.031 0.000 0.860 41 V CB 1.834 33.656 31.823 -0.002 0.000 0.991 41 V HN 0.165 nan 8.190 nan 0.000 0.427 42 E N 2.609 122.832 120.200 0.038 0.000 2.191 42 E HA 0.434 4.786 4.350 0.003 0.000 0.263 42 E C -1.276 175.347 176.600 0.039 0.000 0.881 42 E CA -0.298 56.121 56.400 0.032 0.000 0.757 42 E CB 1.989 31.707 29.700 0.031 0.000 1.147 42 E HN 0.661 nan 8.360 nan 0.000 0.414 43 C N 2.130 121.447 119.300 0.029 0.000 2.329 43 C HA 0.379 4.841 4.460 0.003 0.000 0.329 43 C C 0.210 175.213 174.990 0.021 0.000 1.275 43 C CA -0.761 58.275 59.018 0.031 0.000 1.726 43 C CB 0.527 28.280 27.740 0.021 0.000 2.291 43 C HN 0.559 nan 8.230 nan 0.000 0.514 44 D N 3.420 123.833 120.400 0.022 0.000 2.462 44 D HA 0.298 4.940 4.640 0.003 0.000 0.249 44 D C -1.769 174.526 176.300 -0.007 0.000 1.117 44 D CA -1.776 52.230 54.000 0.010 0.000 0.900 44 D CB 1.460 42.269 40.800 0.014 0.000 1.039 44 D HN 0.172 nan 8.370 nan 0.000 0.516 45 P HA -0.119 nan 4.420 nan 0.000 0.218 45 P C 1.561 178.829 177.300 -0.053 0.000 1.148 45 P CA 0.503 63.563 63.100 -0.067 0.000 0.822 45 P CB 0.574 32.240 31.700 -0.057 0.000 0.784 46 V N -0.190 119.708 119.914 -0.026 0.000 2.379 46 V HA -0.149 3.973 4.120 0.003 0.000 0.245 46 V C 2.198 178.283 176.094 -0.015 0.000 1.044 46 V CA 1.678 63.966 62.300 -0.019 0.000 1.036 46 V CB -0.955 30.862 31.823 -0.010 0.000 0.664 46 V HN 0.069 nan 8.190 nan 0.000 0.453 47 R N -0.064 120.431 120.500 -0.008 0.000 2.299 47 R HA 0.093 4.435 4.340 0.003 0.000 0.197 47 R C 0.424 176.728 176.300 0.007 0.000 0.971 47 R CA -0.015 56.084 56.100 -0.001 0.000 1.030 47 R CB -0.077 30.225 30.300 0.003 0.000 0.932 47 R HN 0.441 nan 8.270 nan 0.000 0.477 48 K N 1.158 121.558 120.400 -0.000 0.000 3.150 48 K HA -0.214 4.109 4.320 0.003 0.000 0.267 48 K C -0.865 175.787 176.600 0.086 0.000 1.028 48 K CA 0.821 57.119 56.287 0.018 0.000 0.753 48 K CB -1.225 31.285 32.500 0.017 0.000 1.288 48 K HN 0.366 nan 8.250 nan 0.000 0.473 49 E N -0.090 120.158 120.200 0.080 0.000 2.277 49 E HA 0.522 4.874 4.350 0.003 0.000 0.266 49 E C -0.829 175.859 176.600 0.147 0.000 0.901 49 E CA -1.067 55.405 56.400 0.121 0.000 0.782 49 E CB 2.373 32.108 29.700 0.059 0.000 1.228 49 E HN 0.010 nan 8.360 nan 0.000 0.424 50 V N 1.613 121.664 119.914 0.228 0.000 2.540 50 V HA 0.410 4.532 4.120 0.003 0.000 0.302 50 V C -0.560 175.651 176.094 0.195 0.000 1.035 50 V CA -0.640 61.785 62.300 0.208 0.000 0.873 50 V CB 1.743 33.736 31.823 0.284 0.000 0.992 50 V HN 0.552 nan 8.190 nan 0.000 0.428 51 S N 3.626 119.398 115.700 0.120 0.000 2.552 51 S HA 0.698 5.170 4.470 0.003 0.000 0.314 51 S C -0.919 173.734 174.600 0.088 0.000 1.099 51 S CA -0.495 57.754 58.200 0.081 0.000 1.070 51 S CB 1.522 64.741 63.200 0.032 0.000 0.998 51 S HN 1.057 nan 8.310 nan 0.000 0.474 52 V N 5.635 125.611 119.914 0.104 0.000 2.513 52 V HA 0.680 4.803 4.120 0.003 0.000 0.299 52 V C -0.218 175.917 176.094 0.068 0.000 1.035 52 V CA -1.044 61.315 62.300 0.098 0.000 0.889 52 V CB 1.501 33.404 31.823 0.132 0.000 0.988 52 V HN 0.970 nan 8.190 nan 0.000 0.440 53 R N 3.597 124.134 120.500 0.062 0.000 2.248 53 R HA 0.383 4.726 4.340 0.003 0.000 0.328 53 R C 0.794 177.128 176.300 0.057 0.000 1.067 53 R CA 0.611 56.742 56.100 0.052 0.000 0.924 53 R CB 1.022 31.354 30.300 0.054 0.000 1.013 53 R HN 1.027 nan 8.270 nan 0.000 0.454 54 T N -0.072 114.510 114.554 0.047 0.000 3.010 54 T HA 0.158 4.510 4.350 0.003 0.000 0.257 54 T C 1.251 175.976 174.700 0.041 0.000 1.020 54 T CA 0.247 62.376 62.100 0.049 0.000 0.938 54 T CB 0.921 69.816 68.868 0.044 0.000 1.049 54 T HN 0.567 nan 8.240 nan 0.000 0.522 55 G N 0.324 109.147 108.800 0.037 0.000 3.126 55 G HA2 0.507 4.470 3.960 0.003 0.000 0.224 55 G HA3 0.507 4.470 3.960 0.003 0.000 0.224 55 G C 1.078 175.999 174.900 0.035 0.000 1.142 55 G CA 0.152 45.271 45.100 0.031 0.000 0.759 55 G HN 0.833 nan 8.290 nan 0.000 0.550 56 G N 0.865 109.692 108.800 0.045 0.000 2.622 56 G HA2 -0.369 3.593 3.960 0.003 0.000 0.307 56 G HA3 -0.369 3.593 3.960 0.003 0.000 0.307 56 G C 1.150 176.079 174.900 0.049 0.000 1.226 56 G CA 0.594 45.725 45.100 0.051 0.000 0.997 56 G HN 0.487 nan 8.290 nan 0.000 0.551 57 L N 1.164 122.412 121.223 0.041 0.000 2.341 57 L HA 0.310 4.652 4.340 0.003 0.000 0.214 57 L C 3.232 180.119 176.870 0.028 0.000 1.115 57 L CA 1.326 56.188 54.840 0.037 0.000 0.820 57 L CB -0.453 41.625 42.059 0.031 0.000 0.944 57 L HN 0.680 nan 8.230 nan 0.000 0.452 58 A N -1.089 121.745 122.820 0.025 0.000 1.935 58 A HA -0.071 4.251 4.320 0.003 0.000 0.214 58 A C 0.644 178.239 177.584 0.017 0.000 1.178 58 A CA 0.902 52.951 52.037 0.019 0.000 0.640 58 A CB 0.082 19.093 19.000 0.017 0.000 0.825 58 A HN 0.287 nan 8.150 nan 0.000 0.447 59 D N -1.026 119.386 120.400 0.019 0.000 2.336 59 D HA 0.245 4.887 4.640 0.003 0.000 0.248 59 D C 0.326 176.636 176.300 0.018 0.000 1.326 59 D CA -0.401 53.608 54.000 0.016 0.000 0.973 59 D CB 0.701 41.510 40.800 0.014 0.000 1.255 59 D HN -0.107 nan 8.370 nan 0.000 0.558 60 K N 0.759 121.168 120.400 0.016 0.000 2.362 60 K HA -0.034 4.289 4.320 0.003 0.000 0.200 60 K C 1.500 178.107 176.600 0.013 0.000 1.046 60 K CA 0.705 57.002 56.287 0.017 0.000 0.952 60 K CB 0.109 32.617 32.500 0.013 0.000 0.753 60 K HN 0.456 nan 8.250 nan 0.000 0.466 61 S N -0.125 115.580 115.700 0.008 0.000 2.492 61 S HA -0.007 4.465 4.470 0.003 0.000 0.218 61 S C 0.901 175.502 174.600 0.002 0.000 1.016 61 S CA -0.326 57.877 58.200 0.004 0.000 0.916 61 S CB -0.157 63.043 63.200 -0.000 0.000 0.791 61 S HN 0.173 nan 8.310 nan 0.000 0.513 62 S N 2.470 118.173 115.700 0.004 0.000 2.549 62 S HA 0.494 4.966 4.470 0.003 0.000 0.286 62 S C -0.099 174.502 174.600 0.002 0.000 1.314 62 S CA -0.607 57.593 58.200 0.000 0.000 1.062 62 S CB 0.355 63.558 63.200 0.005 0.000 0.865 62 S HN 0.396 nan 8.310 nan 0.000 0.498 63 R N 1.506 121.999 120.500 -0.012 0.000 2.799 63 R HA 0.539 4.881 4.340 0.003 0.000 0.270 63 R C -1.048 175.224 176.300 -0.047 0.000 1.010 63 R CA -0.823 55.268 56.100 -0.015 0.000 0.916 63 R CB 1.848 32.135 30.300 -0.022 0.000 1.228 63 R HN 0.717 nan 8.270 nan 0.000 0.469 64 K N 0.856 121.224 120.400 -0.053 0.000 2.426 64 K HA 0.477 4.799 4.320 0.003 0.000 0.254 64 K C -0.946 175.500 176.600 -0.257 0.000 0.936 64 K CA -0.464 55.714 56.287 -0.181 0.000 0.801 64 K CB 2.460 34.905 32.500 -0.091 0.000 1.139 64 K HN 0.417 nan 8.250 nan 0.000 0.424 65 T N 2.168 116.448 114.554 -0.456 0.000 2.829 65 T HA 0.517 4.869 4.350 0.003 0.000 0.280 65 T C -1.216 173.121 174.700 -0.605 0.000 0.999 65 T CA -0.606 61.297 62.100 -0.330 0.000 0.983 65 T CB 0.528 69.287 68.868 -0.182 0.000 0.968 65 T HN 0.306 nan 8.240 nan 0.000 0.446 66 Y N 0.232 120.479 120.300 -0.088 0.000 2.492 66 Y HA 0.504 5.055 4.550 0.003 0.000 0.346 66 Y C 0.460 176.267 175.900 -0.156 0.000 0.997 66 Y CA -1.060 56.878 58.100 -0.270 0.000 1.025 66 Y CB 2.002 40.273 38.460 -0.314 0.000 1.263 66 Y HN 0.478 nan 8.280 nan 0.000 0.454 67 T N 3.616 118.127 114.554 -0.072 0.000 2.829 67 T HA 0.618 4.970 4.350 0.003 0.000 0.282 67 T C -0.899 173.718 174.700 -0.138 0.000 0.990 67 T CA -0.404 61.696 62.100 -0.000 0.000 1.028 67 T CB 0.391 69.268 68.868 0.015 0.000 0.951 67 T HN 0.337 nan 8.240 nan 0.000 0.460 68 F N 0.177 120.196 119.950 0.115 0.000 2.679 68 F HA 0.374 4.902 4.527 0.003 0.000 0.341 68 F C 1.443 177.242 175.800 -0.002 0.000 1.095 68 F CA -1.002 57.038 58.000 0.067 0.000 1.004 68 F CB 1.285 40.318 39.000 0.055 0.000 1.388 68 F HN 0.466 nan 8.300 nan 0.000 0.505 69 D N 0.213 120.734 120.400 0.202 0.000 2.183 69 D HA 0.011 4.653 4.640 0.003 0.000 0.203 69 D C 0.221 176.532 176.300 0.019 0.000 0.969 69 D CA 1.667 55.711 54.000 0.072 0.000 0.842 69 D CB 0.359 41.188 40.800 0.047 0.000 0.957 69 D HN 0.204 nan 8.370 nan 0.000 0.484 70 M N -0.028 119.569 119.600 -0.004 0.000 2.520 70 M HA 0.320 4.802 4.480 0.003 0.000 0.283 70 M C -1.492 174.644 176.300 -0.274 0.000 1.237 70 M CA -0.668 54.511 55.300 -0.202 0.000 0.885 70 M CB 3.710 36.115 32.600 -0.324 0.000 1.727 70 M HN -0.431 nan 8.290 nan 0.000 0.468 71 V N 2.119 121.769 119.914 -0.440 0.000 2.577 71 V HA 0.560 4.682 4.120 0.003 0.000 0.303 71 V C -1.556 174.251 176.094 -0.478 0.000 1.042 71 V CA -0.505 61.601 62.300 -0.323 0.000 0.872 71 V CB 2.048 33.819 31.823 -0.087 0.000 0.998 71 V HN 0.621 nan 8.190 nan 0.000 0.423 72 F N 2.688 122.630 119.950 -0.014 0.000 2.449 72 F HA 0.755 5.284 4.527 0.003 0.000 0.342 72 F C 0.928 176.718 175.800 -0.016 0.000 1.127 72 F CA -0.461 57.534 58.000 -0.008 0.000 0.975 72 F CB 1.853 40.849 39.000 -0.007 0.000 1.146 72 F HN 0.584 nan 8.300 nan 0.000 0.444 73 G N 0.859 109.746 108.800 0.145 0.000 2.557 73 G HA2 0.447 4.410 3.960 0.003 0.000 0.292 73 G HA3 0.447 4.410 3.960 0.003 0.000 0.292 73 G C 0.874 175.807 174.900 0.055 0.000 1.237 73 G CA -0.248 44.894 45.100 0.069 0.000 0.978 73 G HN 0.823 nan 8.290 nan 0.000 0.498 74 A N -0.492 122.329 122.820 0.002 0.000 2.032 74 A HA -0.067 4.255 4.320 0.003 0.000 0.221 74 A C 2.449 180.032 177.584 -0.000 0.000 1.165 74 A CA 2.578 54.597 52.037 -0.030 0.000 0.645 74 A CB -0.570 18.384 19.000 -0.078 0.000 0.807 74 A HN 1.239 nan 8.150 nan 0.000 0.453 75 S N -1.363 114.354 115.700 0.028 0.000 2.593 75 S HA 0.078 4.550 4.470 0.003 0.000 0.217 75 S C 0.624 175.257 174.600 0.055 0.000 0.966 75 S CA 0.399 58.622 58.200 0.037 0.000 0.914 75 S CB -0.696 62.529 63.200 0.041 0.000 0.776 75 S HN 0.321 nan 8.310 nan 0.000 0.523 76 T N 4.156 118.756 114.554 0.077 0.000 2.902 76 T HA 0.221 4.573 4.350 0.003 0.000 0.301 76 T C 0.077 174.803 174.700 0.042 0.000 1.012 76 T CA 0.068 62.220 62.100 0.087 0.000 1.151 76 T CB 0.392 69.339 68.868 0.132 0.000 0.946 76 T HN 0.171 nan 8.240 nan 0.000 0.542 77 K N 2.779 123.198 120.400 0.030 0.000 2.139 77 K HA 0.305 4.627 4.320 0.003 0.000 0.243 77 K C 1.504 178.099 176.600 -0.008 0.000 0.983 77 K CA -0.867 55.439 56.287 0.032 0.000 0.890 77 K CB 0.867 33.383 32.500 0.027 0.000 1.090 77 K HN 0.452 nan 8.250 nan 0.000 0.445 78 Q N 0.588 120.386 119.800 -0.002 0.000 2.096 78 Q HA -0.203 4.139 4.340 0.003 0.000 0.208 78 Q C 1.824 177.793 176.000 -0.051 0.000 0.993 78 Q CA 1.518 57.279 55.803 -0.071 0.000 0.862 78 Q CB -0.395 28.253 28.738 -0.148 0.000 0.915 78 Q HN 0.536 nan 8.270 nan 0.000 0.416 79 I N 1.946 122.499 120.570 -0.029 0.000 2.264 79 I HA -0.256 3.916 4.170 0.003 0.000 0.248 79 I C 1.346 177.490 176.117 0.045 0.000 1.111 79 I CA 1.569 62.882 61.300 0.021 0.000 1.382 79 I CB -0.368 37.636 38.000 0.007 0.000 1.060 79 I HN 0.088 nan 8.210 nan 0.000 0.418 80 D N -0.033 120.370 120.400 0.005 0.000 2.097 80 D HA -0.154 4.488 4.640 0.003 0.000 0.195 80 D C 2.403 178.652 176.300 -0.085 0.000 0.989 80 D CA 1.682 55.685 54.000 0.006 0.000 0.827 80 D CB -0.528 40.291 40.800 0.032 0.000 0.966 80 D HN 0.308 nan 8.370 nan 0.000 0.456 81 V N 0.613 120.378 119.914 -0.248 0.000 2.343 81 V HA -0.273 3.849 4.120 0.003 0.000 0.247 81 V C 2.254 178.275 176.094 -0.121 0.000 1.051 81 V CA 1.432 63.492 62.300 -0.399 0.000 1.036 81 V CB -0.719 30.877 31.823 -0.377 0.000 0.654 81 V HN 0.186 nan 8.190 nan 0.000 0.451 82 Y N 0.895 121.119 120.300 -0.126 0.000 2.145 82 Y HA -0.225 4.327 4.550 0.003 0.000 0.286 82 Y C 2.816 178.700 175.900 -0.028 0.000 1.145 82 Y CA 1.805 59.866 58.100 -0.066 0.000 1.148 82 Y CB -0.054 38.376 38.460 -0.051 0.000 0.981 82 Y HN 0.069 nan 8.280 nan 0.000 0.507 83 R N -0.673 119.814 120.500 -0.021 0.000 2.081 83 R HA -0.133 4.209 4.340 0.003 0.000 0.235 83 R C 2.406 178.663 176.300 -0.073 0.000 1.131 83 R CA 1.634 57.700 56.100 -0.058 0.000 0.960 83 R CB -0.437 29.885 30.300 0.037 0.000 0.856 83 R HN 0.258 nan 8.270 nan 0.000 0.436 84 S N -0.025 115.678 115.700 0.006 0.000 2.357 84 S HA -0.056 4.416 4.470 0.003 0.000 0.221 84 S C 2.021 176.643 174.600 0.037 0.000 1.031 84 S CA 1.116 59.367 58.200 0.085 0.000 0.982 84 S CB 0.113 63.503 63.200 0.317 0.000 0.853 84 S HN 0.073 nan 8.310 nan 0.000 0.458 85 V N 0.518 120.427 119.914 -0.008 0.000 2.627 85 V HA 0.081 4.203 4.120 0.003 0.000 0.239 85 V C 2.160 178.181 176.094 -0.121 0.000 1.077 85 V CA 0.626 62.916 62.300 -0.016 0.000 1.103 85 V CB -0.360 31.477 31.823 0.023 0.000 0.802 85 V HN 0.284 nan 8.190 nan 0.000 0.482 86 V N -0.587 119.178 119.914 -0.248 0.000 2.346 86 V HA -0.242 3.880 4.120 0.003 0.000 0.244 86 V C 2.555 178.397 176.094 -0.420 0.000 1.037 86 V CA 1.883 63.987 62.300 -0.326 0.000 1.029 86 V CB -0.774 30.820 31.823 -0.381 0.000 0.663 86 V HN 0.716 nan 8.190 nan 0.000 0.454 87 C N 1.731 120.649 119.300 -0.636 0.000 2.376 87 C HA -0.138 4.324 4.460 0.003 0.000 0.275 87 C C 0.654 175.521 174.990 -0.205 0.000 1.200 87 C CA 2.228 60.997 59.018 -0.414 0.000 1.756 87 C CB -1.671 25.868 27.740 -0.335 0.000 2.050 87 C HN 0.445 nan 8.230 nan 0.000 0.460 88 P HA -0.080 nan 4.420 nan 0.000 0.216 88 P C 1.667 178.908 177.300 -0.099 0.000 1.150 88 P CA 1.430 64.465 63.100 -0.109 0.000 0.837 88 P CB -0.240 31.410 31.700 -0.083 0.000 0.786 89 I N -1.204 119.308 120.570 -0.096 0.000 2.202 89 I HA -0.165 4.007 4.170 0.003 0.000 0.242 89 I C 2.261 178.347 176.117 -0.053 0.000 1.091 89 I CA 1.109 62.373 61.300 -0.061 0.000 1.368 89 I CB -1.809 36.169 38.000 -0.038 0.000 1.058 89 I HN -0.038 nan 8.210 nan 0.000 0.410 90 L N 1.340 122.527 121.223 -0.061 0.000 2.012 90 L HA -0.240 4.102 4.340 0.003 0.000 0.210 90 L C 2.090 178.928 176.870 -0.054 0.000 1.073 90 L CA 2.007 56.826 54.840 -0.035 0.000 0.748 90 L CB -0.979 41.071 42.059 -0.014 0.000 0.891 90 L HN 0.205 nan 8.230 nan 0.000 0.431 91 D N -0.545 119.810 120.400 -0.076 0.000 2.190 91 D HA -0.259 4.383 4.640 0.003 0.000 0.200 91 D C 2.078 178.316 176.300 -0.102 0.000 0.992 91 D CA 1.526 55.475 54.000 -0.085 0.000 0.854 91 D CB 0.049 40.796 40.800 -0.089 0.000 0.936 91 D HN 0.630 nan 8.370 nan 0.000 0.462 92 E N 0.274 120.405 120.200 -0.115 0.000 2.107 92 E HA -0.105 4.247 4.350 0.003 0.000 0.191 92 E C 2.055 178.608 176.600 -0.080 0.000 0.982 92 E CA 0.499 56.795 56.400 -0.173 0.000 0.809 92 E CB 0.179 29.771 29.700 -0.181 0.000 0.756 92 E HN -0.029 nan 8.360 nan 0.000 0.459 93 V N 1.099 121.001 119.914 -0.020 0.000 2.343 93 V HA -0.257 3.865 4.120 0.003 0.000 0.247 93 V C 2.306 178.405 176.094 0.009 0.000 1.051 93 V CA 1.675 63.990 62.300 0.025 0.000 1.036 93 V CB -0.348 31.486 31.823 0.017 0.000 0.654 93 V HN 0.369 nan 8.190 nan 0.000 0.451 94 I N -0.779 119.774 120.570 -0.029 0.000 2.493 94 I HA -0.200 3.972 4.170 0.003 0.000 0.254 94 I C 2.237 178.340 176.117 -0.023 0.000 1.160 94 I CA 1.038 62.312 61.300 -0.044 0.000 1.445 94 I CB -0.219 37.735 38.000 -0.076 0.000 1.086 94 I HN 0.253 nan 8.210 nan 0.000 0.433 95 M N 0.095 119.678 119.600 -0.027 0.000 2.700 95 M HA 0.039 4.521 4.480 0.003 0.000 0.249 95 M C 1.433 177.809 176.300 0.127 0.000 1.082 95 M CA 0.934 56.232 55.300 -0.003 0.000 1.077 95 M CB -1.029 31.497 32.600 -0.124 0.000 1.477 95 M HN 0.460 nan 8.290 nan 0.000 0.529 96 G N -0.042 108.840 108.800 0.136 0.000 2.140 96 G HA2 -0.235 3.727 3.960 0.003 0.000 0.211 96 G HA3 -0.235 3.727 3.960 0.003 0.000 0.211 96 G C -0.430 174.617 174.900 0.245 0.000 1.013 96 G CA -0.403 44.786 45.100 0.149 0.000 0.705 96 G HN 0.362 nan 8.290 nan 0.000 0.508 97 Y N 0.269 120.551 120.300 -0.031 0.000 2.519 97 Y HA 0.636 5.188 4.550 0.003 0.000 0.324 97 Y C 0.656 176.542 175.900 -0.025 0.000 1.214 97 Y CA -1.863 56.222 58.100 -0.025 0.000 1.260 97 Y CB 0.918 39.366 38.460 -0.019 0.000 1.311 97 Y HN 0.097 nan 8.280 nan 0.000 0.505 98 N N 0.408 119.173 118.700 0.108 0.000 2.421 98 N HA 0.443 5.185 4.740 0.003 0.000 0.285 98 N C -1.358 174.205 175.510 0.089 0.000 1.027 98 N CA -0.120 52.968 53.050 0.063 0.000 0.918 98 N CB 1.316 39.811 38.487 0.013 0.000 1.152 98 N HN 0.427 nan 8.380 nan 0.000 0.485 99 C N 0.475 119.821 119.300 0.077 0.000 2.712 99 C HA 0.668 5.130 4.460 0.003 0.000 0.308 99 C C 0.052 175.091 174.990 0.082 0.000 1.201 99 C CA -0.499 58.564 59.018 0.076 0.000 1.554 99 C CB 1.963 29.741 27.740 0.063 0.000 2.117 99 C HN 0.598 nan 8.230 nan 0.000 0.480 100 T N 2.644 117.253 114.554 0.091 0.000 2.886 100 T HA 0.641 4.993 4.350 0.003 0.000 0.292 100 T C -0.845 173.919 174.700 0.106 0.000 1.012 100 T CA -0.172 62.005 62.100 0.127 0.000 0.982 100 T CB 0.832 69.806 68.868 0.175 0.000 1.018 100 T HN 0.459 nan 8.240 nan 0.000 0.451 101 I N 4.364 125.007 120.570 0.121 0.000 2.436 101 I HA 0.572 4.744 4.170 0.003 0.000 0.289 101 I C -0.768 175.454 176.117 0.175 0.000 1.010 101 I CA -1.081 60.260 61.300 0.067 0.000 1.098 101 I CB 1.225 39.257 38.000 0.053 0.000 1.266 101 I HN 0.634 nan 8.210 nan 0.000 0.434 102 F N 4.271 124.278 119.950 0.095 0.000 2.546 102 F HA 0.933 5.462 4.527 0.003 0.000 0.320 102 F C -0.409 175.463 175.800 0.121 0.000 1.076 102 F CA -1.032 57.035 58.000 0.112 0.000 0.928 102 F CB 1.396 40.474 39.000 0.131 0.000 1.189 102 F HN 0.385 nan 8.300 nan 0.000 0.465 103 A N 2.939 125.977 122.820 0.363 0.000 2.276 103 A HA 0.607 4.929 4.320 0.003 0.000 0.316 103 A C -2.017 175.771 177.584 0.340 0.000 1.229 103 A CA -0.560 51.624 52.037 0.245 0.000 0.851 103 A CB 0.312 19.394 19.000 0.138 0.000 1.165 103 A HN 0.897 nan 8.150 nan 0.000 0.513 104 Y N 1.654 122.056 120.300 0.170 0.000 2.391 104 Y HA 0.621 5.172 4.550 0.003 0.000 0.341 104 Y C 0.242 176.152 175.900 0.017 0.000 0.965 104 Y CA 0.445 58.621 58.100 0.127 0.000 1.067 104 Y CB 1.893 40.482 38.460 0.215 0.000 1.199 104 Y HN 1.306 nan 8.280 nan 0.000 0.450 105 G N 4.307 112.769 108.800 -0.564 0.000 2.336 105 G HA2 0.095 4.057 3.960 0.003 0.000 0.300 105 G HA3 0.095 4.057 3.960 0.003 0.000 0.300 105 G C -1.962 172.745 174.900 -0.321 0.000 1.375 105 G CA -1.196 43.709 45.100 -0.325 0.000 0.885 105 G HN 0.763 nan 8.290 nan 0.000 0.599 106 Q N -0.030 119.656 119.800 -0.190 0.000 2.361 106 Q HA 0.407 4.749 4.340 0.003 0.000 0.276 106 Q C 0.387 176.315 176.000 -0.119 0.000 1.022 106 Q CA 0.167 55.881 55.803 -0.148 0.000 0.898 106 Q CB 0.316 29.003 28.738 -0.085 0.000 1.246 106 Q HN 0.530 nan 8.270 nan 0.000 0.410 107 T N 2.844 117.332 114.554 -0.110 0.000 2.905 107 T HA 0.214 4.566 4.350 0.003 0.000 0.299 107 T C 0.902 175.570 174.700 -0.053 0.000 1.024 107 T CA 1.114 63.167 62.100 -0.078 0.000 1.151 107 T CB 0.113 68.941 68.868 -0.067 0.000 0.987 107 T HN 0.957 nan 8.240 nan 0.000 0.535 108 G N 2.507 111.282 108.800 -0.041 0.000 2.176 108 G HA2 -0.309 3.653 3.960 0.003 0.000 0.232 108 G HA3 -0.309 3.653 3.960 0.003 0.000 0.232 108 G C 0.895 175.770 174.900 -0.041 0.000 0.986 108 G CA 0.619 45.699 45.100 -0.032 0.000 0.643 108 G HN 0.979 nan 8.290 nan 0.000 0.522 109 T N -2.341 112.187 114.554 -0.044 0.000 3.044 109 T HA 0.477 4.829 4.350 0.003 0.000 0.250 109 T C 1.992 176.669 174.700 -0.038 0.000 1.081 109 T CA 1.520 63.591 62.100 -0.048 0.000 1.040 109 T CB 0.683 69.522 68.868 -0.048 0.000 0.962 109 T HN 2.134 nan 8.240 nan 0.000 0.506 110 G N 1.367 110.163 108.800 -0.007 0.000 2.147 110 G HA2 -0.174 3.788 3.960 0.003 0.000 0.128 110 G HA3 -0.174 3.788 3.960 0.003 0.000 0.128 110 G C 0.666 175.626 174.900 0.100 0.000 1.026 110 G CA 0.094 45.230 45.100 0.059 0.000 0.693 110 G HN 0.454 nan 8.290 nan 0.000 0.499 111 K N -0.227 120.202 120.400 0.050 0.000 2.032 111 K HA -0.068 4.254 4.320 0.003 0.000 0.209 111 K C 2.494 179.132 176.600 0.064 0.000 1.048 111 K CA 1.939 58.255 56.287 0.050 0.000 0.927 111 K CB -0.244 32.265 32.500 0.016 0.000 0.712 111 K HN 0.306 nan 8.250 nan 0.000 0.441 112 T N 0.920 115.513 114.554 0.065 0.000 2.857 112 T HA -0.095 4.258 4.350 0.003 0.000 0.266 112 T C 1.460 176.200 174.700 0.067 0.000 1.048 112 T CA 0.793 62.925 62.100 0.055 0.000 1.139 112 T CB -0.286 68.611 68.868 0.048 0.000 0.874 112 T HN 0.168 nan 8.240 nan 0.000 0.455 113 F N 2.175 122.112 119.950 -0.022 0.000 2.126 113 F HA -0.183 4.346 4.527 0.004 0.000 0.299 113 F C 2.404 178.183 175.800 -0.034 0.000 1.096 113 F CA 1.396 59.380 58.000 -0.027 0.000 1.255 113 F CB -0.650 38.333 39.000 -0.028 0.000 0.997 113 F HN 0.058 nan 8.300 nan 0.000 0.479 114 T N 0.685 115.293 114.554 0.090 0.000 2.737 114 T HA -0.149 4.203 4.350 0.003 0.000 0.265 114 T C 1.946 176.601 174.700 -0.074 0.000 1.038 114 T CA 1.630 63.723 62.100 -0.011 0.000 1.144 114 T CB -0.134 68.762 68.868 0.045 0.000 0.866 114 T HN 0.118 nan 8.240 nan 0.000 0.434 115 M N 0.854 120.434 119.600 -0.035 0.000 2.288 115 M HA 0.128 4.610 4.480 0.003 0.000 0.266 115 M C 1.831 178.071 176.300 -0.100 0.000 1.072 115 M CA 1.323 56.599 55.300 -0.039 0.000 1.132 115 M CB -0.771 31.835 32.600 0.011 0.000 1.386 115 M HN 0.358 nan 8.290 nan 0.000 0.432 116 E N -0.911 119.218 120.200 -0.119 0.000 2.357 116 E HA 0.380 4.732 4.350 0.003 0.000 0.202 116 E C 0.932 177.416 176.600 -0.194 0.000 0.855 116 E CA 0.417 56.728 56.400 -0.149 0.000 1.048 116 E CB 0.664 30.301 29.700 -0.104 0.000 1.037 116 E HN 0.422 nan 8.360 nan 0.000 0.499 117 G N 1.438 110.080 108.800 -0.263 0.000 2.660 117 G HA2 -0.198 3.764 3.960 0.003 0.000 0.215 117 G HA3 -0.198 3.764 3.960 0.003 0.000 0.215 117 G C -0.775 174.005 174.900 -0.199 0.000 1.345 117 G CA -0.263 44.588 45.100 -0.417 0.000 0.877 117 G HN 0.168 nan 8.290 nan 0.000 0.549 118 E N -0.759 119.349 120.200 -0.155 0.000 2.446 118 E HA 0.629 4.981 4.350 0.003 0.000 0.276 118 E C -0.577 176.033 176.600 0.018 0.000 0.969 118 E CA -1.212 55.185 56.400 -0.006 0.000 0.800 118 E CB 1.375 31.133 29.700 0.096 0.000 1.341 118 E HN 0.368 nan 8.360 nan 0.000 0.460 119 R N 0.785 121.324 120.500 0.066 0.000 2.254 119 R HA 0.384 4.726 4.340 0.003 0.000 0.318 119 R C -0.614 175.741 176.300 0.091 0.000 1.031 119 R CA -0.402 55.755 56.100 0.096 0.000 0.905 119 R CB 1.230 31.612 30.300 0.137 0.000 1.050 119 R HN 0.449 nan 8.270 nan 0.000 0.456 120 S N 4.804 120.559 115.700 0.092 0.000 2.562 120 S HA 0.204 4.676 4.470 0.003 0.000 0.281 120 S C -1.964 172.715 174.600 0.132 0.000 1.333 120 S CA -0.750 57.524 58.200 0.123 0.000 1.052 120 S CB 0.468 63.776 63.200 0.179 0.000 0.884 120 S HN 0.352 nan 8.310 nan 0.000 0.506 121 P HA 0.284 nan 4.420 nan 0.000 0.274 121 P C -0.178 177.165 177.300 0.072 0.000 1.256 121 P CA -0.313 62.836 63.100 0.082 0.000 0.795 121 P CB 0.361 32.101 31.700 0.066 0.000 1.038 122 N N -0.468 118.260 118.700 0.047 0.000 6.750 122 N HA -0.222 4.520 4.740 0.003 0.000 0.412 122 N C -0.039 175.490 175.510 0.032 0.000 0.937 122 N CA 0.357 53.423 53.050 0.026 0.000 1.334 122 N CB -0.997 37.497 38.487 0.012 0.000 0.815 122 N HN 0.541 nan 8.380 nan 0.000 0.330 123 E N 0.735 120.939 120.200 0.005 0.000 2.651 123 E HA 0.091 4.443 4.350 0.003 0.000 0.213 123 E C 0.817 177.406 176.600 -0.018 0.000 1.028 123 E CA -0.009 56.395 56.400 0.008 0.000 1.183 123 E CB -0.017 29.679 29.700 -0.006 0.000 1.188 123 E HN 0.497 nan 8.360 nan 0.000 0.444 124 E N -0.285 119.895 120.200 -0.033 0.000 2.481 124 E HA -0.066 4.286 4.350 0.003 0.000 0.195 124 E C -0.521 175.824 176.600 -0.426 0.000 1.047 124 E CA 0.393 56.667 56.400 -0.211 0.000 0.867 124 E CB 0.234 29.784 29.700 -0.250 0.000 0.858 124 E HN 0.181 nan 8.360 nan 0.000 0.513 125 Y N -0.448 119.827 120.300 -0.041 0.000 2.576 125 Y HA 0.279 4.831 4.550 0.004 0.000 0.346 125 Y C 0.382 176.227 175.900 -0.092 0.000 1.018 125 Y CA -1.166 56.894 58.100 -0.067 0.000 1.050 125 Y CB 1.720 40.141 38.460 -0.065 0.000 1.280 125 Y HN -0.259 nan 8.280 nan 0.000 0.474 126 T N 2.394 116.964 114.554 0.025 0.000 2.860 126 T HA -0.026 4.326 4.350 0.003 0.000 0.299 126 T C 1.145 175.764 174.700 -0.135 0.000 1.045 126 T CA -0.304 61.731 62.100 -0.107 0.000 1.071 126 T CB 0.372 69.105 68.868 -0.224 0.000 0.985 126 T HN 0.834 nan 8.240 nan 0.000 0.537 127 W N 3.916 125.092 121.300 -0.207 0.000 2.392 127 W HA -0.089 4.573 4.660 0.003 0.000 0.279 127 W C 1.105 177.526 176.519 -0.162 0.000 1.225 127 W CA 1.293 58.534 57.345 -0.175 0.000 1.233 127 W CB -0.575 28.758 29.460 -0.212 0.000 1.122 127 W HN 0.889 nan 8.180 nan 0.000 0.561 128 E N 0.304 119.809 120.200 -1.159 0.000 2.427 128 E HA -0.076 4.276 4.350 0.003 0.000 0.196 128 E C 1.275 177.455 176.600 -0.699 0.000 1.028 128 E CA 0.665 56.262 56.400 -1.338 0.000 0.864 128 E CB -0.182 28.394 29.700 -1.873 0.000 0.813 128 E HN 0.286 nan 8.360 nan 0.000 0.514 129 E N 0.995 120.942 120.200 -0.422 0.000 2.562 129 E HA 0.030 4.382 4.350 0.003 0.000 0.214 129 E C -0.289 176.172 176.600 -0.231 0.000 0.979 129 E CA -0.060 56.197 56.400 -0.238 0.000 1.002 129 E CB 0.425 30.061 29.700 -0.106 0.000 1.048 129 E HN 0.112 nan 8.360 nan 0.000 0.488 130 D N 2.173 122.429 120.400 -0.241 0.000 2.417 130 D HA 0.011 4.653 4.640 0.003 0.000 0.250 130 D C -1.660 174.401 176.300 -0.397 0.000 1.166 130 D CA -1.727 52.052 54.000 -0.368 0.000 0.881 130 D CB 1.604 42.326 40.800 -0.131 0.000 1.164 130 D HN -0.116 nan 8.370 nan 0.000 0.467 131 P HA -0.011 nan 4.420 nan 0.000 0.223 131 P C 1.235 178.408 177.300 -0.212 0.000 1.151 131 P CA 0.655 63.555 63.100 -0.335 0.000 0.787 131 P CB 0.250 31.748 31.700 -0.337 0.000 0.788 132 L N -1.810 119.292 121.223 -0.201 0.000 2.591 132 L HA 0.210 4.552 4.340 0.003 0.000 0.228 132 L C 1.091 177.790 176.870 -0.286 0.000 1.133 132 L CA -0.489 54.252 54.840 -0.164 0.000 0.880 132 L CB -0.598 41.445 42.059 -0.027 0.000 1.033 132 L HN -0.121 nan 8.230 nan 0.000 0.450 133 A N 0.384 123.075 122.820 -0.214 0.000 2.462 133 A HA 0.501 4.824 4.320 0.003 0.000 0.243 133 A C 0.703 178.134 177.584 -0.255 0.000 1.076 133 A CA 0.387 52.317 52.037 -0.178 0.000 0.773 133 A CB 0.287 19.239 19.000 -0.079 0.000 1.010 133 A HN 0.267 nan 8.150 nan 0.000 0.493 134 G N -0.006 108.642 108.800 -0.253 0.000 2.782 134 G HA2 0.440 4.402 3.960 0.003 0.000 0.201 134 G HA3 0.440 4.402 3.960 0.003 0.000 0.201 134 G C 0.888 175.691 174.900 -0.161 0.000 1.374 134 G CA -0.348 44.599 45.100 -0.255 0.000 1.039 134 G HN 0.597 nan 8.290 nan 0.000 0.576 135 I N -0.133 120.372 120.570 -0.109 0.000 2.252 135 I HA -0.102 4.071 4.170 0.003 0.000 0.245 135 I C 2.651 178.731 176.117 -0.061 0.000 1.102 135 I CA 0.881 62.167 61.300 -0.022 0.000 1.385 135 I CB -0.175 37.839 38.000 0.024 0.000 1.064 135 I HN 0.324 nan 8.210 nan 0.000 0.414 136 I N 1.198 121.670 120.570 -0.164 0.000 2.099 136 I HA -0.203 3.969 4.170 0.003 0.000 0.239 136 I C -0.315 175.696 176.117 -0.177 0.000 1.066 136 I CA 1.666 62.782 61.300 -0.307 0.000 1.324 136 I CB -1.726 35.898 38.000 -0.628 0.000 1.037 136 I HN 0.181 nan 8.210 nan 0.000 0.401 137 P HA -0.131 nan 4.420 nan 0.000 0.217 137 P C 1.428 178.853 177.300 0.208 0.000 1.151 137 P CA 1.541 64.699 63.100 0.098 0.000 0.828 137 P CB -0.175 31.624 31.700 0.165 0.000 0.788 138 R N -0.620 119.859 120.500 -0.034 0.000 2.096 138 R HA -0.038 4.304 4.340 0.003 0.000 0.235 138 R C 2.423 178.608 176.300 -0.191 0.000 1.127 138 R CA 1.748 57.691 56.100 -0.262 0.000 0.968 138 R CB -1.276 28.559 30.300 -0.775 0.000 0.861 138 R HN 0.191 nan 8.270 nan 0.000 0.440 139 T N 1.620 116.158 114.554 -0.027 0.000 2.708 139 T HA -0.076 4.276 4.350 0.003 0.000 0.266 139 T C 1.885 176.681 174.700 0.161 0.000 1.037 139 T CA 1.063 63.259 62.100 0.161 0.000 1.146 139 T CB -0.117 68.855 68.868 0.173 0.000 0.865 139 T HN 0.115 nan 8.240 nan 0.000 0.435 140 L N 0.084 121.424 121.223 0.195 0.000 2.056 140 L HA -0.116 4.226 4.340 0.003 0.000 0.207 140 L C 2.637 179.766 176.870 0.432 0.000 1.078 140 L CA 1.500 56.510 54.840 0.285 0.000 0.749 140 L CB -0.727 41.527 42.059 0.325 0.000 0.901 140 L HN 0.461 nan 8.230 nan 0.000 0.433 141 H N -0.122 119.175 119.070 0.378 0.000 2.352 141 H HA -0.192 4.366 4.556 0.003 0.000 0.299 141 H C 2.195 177.649 175.328 0.210 0.000 1.097 141 H CA 1.557 57.804 56.048 0.332 0.000 1.311 141 H CB 0.362 30.178 29.762 0.091 0.000 1.377 141 H HN 0.328 nan 8.280 nan 0.000 0.504 142 Q N 0.662 120.479 119.800 0.030 0.000 2.119 142 Q HA -0.072 4.271 4.340 0.003 0.000 0.201 142 Q C 2.745 178.719 176.000 -0.045 0.000 0.972 142 Q CA 0.746 56.525 55.803 -0.040 0.000 0.847 142 Q CB -0.101 28.718 28.738 0.133 0.000 0.903 142 Q HN 0.607 nan 8.270 nan 0.000 0.433 143 I N -0.010 120.536 120.570 -0.040 0.000 2.151 143 I HA -0.303 3.869 4.170 0.003 0.000 0.243 143 I C 1.882 177.822 176.117 -0.296 0.000 1.080 143 I CA 1.340 62.518 61.300 -0.204 0.000 1.339 143 I CB -0.348 37.481 38.000 -0.285 0.000 1.039 143 I HN 0.083 nan 8.210 nan 0.000 0.409 144 F N 0.781 120.736 119.950 0.007 0.000 2.163 144 F HA -0.143 4.386 4.527 0.003 0.000 0.297 144 F C 2.635 178.405 175.800 -0.049 0.000 1.094 144 F CA 1.080 59.111 58.000 0.053 0.000 1.290 144 F CB -0.575 38.525 39.000 0.167 0.000 1.017 144 F HN -0.001 nan 8.300 nan 0.000 0.483 145 E N 0.592 120.803 120.200 0.018 0.000 2.085 145 E HA -0.218 4.134 4.350 0.003 0.000 0.194 145 E C 2.139 178.704 176.600 -0.057 0.000 0.994 145 E CA 1.239 57.600 56.400 -0.065 0.000 0.801 145 E CB -0.362 29.221 29.700 -0.195 0.000 0.743 145 E HN 0.403 nan 8.360 nan 0.000 0.453 146 K N 0.002 120.343 120.400 -0.099 0.000 2.103 146 K HA 0.004 4.326 4.320 0.003 0.000 0.204 146 K C 2.163 178.664 176.600 -0.165 0.000 1.052 146 K CA 0.695 56.912 56.287 -0.116 0.000 0.945 146 K CB 0.128 32.555 32.500 -0.122 0.000 0.722 146 K HN 0.062 nan 8.250 nan 0.000 0.443 147 L N -0.403 120.644 121.223 -0.293 0.000 2.470 147 L HA 0.080 4.422 4.340 0.003 0.000 0.219 147 L C 0.549 177.293 176.870 -0.210 0.000 1.071 147 L CA -0.042 54.517 54.840 -0.468 0.000 0.850 147 L CB 0.280 41.622 42.059 -1.195 0.000 1.040 147 L HN -0.078 nan 8.230 nan 0.000 0.475 148 T N 1.366 115.933 114.554 0.022 0.000 2.831 148 T HA -0.057 4.295 4.350 0.003 0.000 0.291 148 T C 0.405 175.212 174.700 0.177 0.000 0.981 148 T CA 0.403 62.687 62.100 0.305 0.000 1.174 148 T CB 0.253 69.315 68.868 0.323 0.000 0.929 148 T HN 0.269 nan 8.240 nan 0.000 0.532 149 D N 1.746 122.268 120.400 0.204 0.000 3.006 149 D HA -0.197 4.445 4.640 0.003 0.000 0.208 149 D C 0.863 177.214 176.300 0.085 0.000 1.116 149 D CA 1.494 55.569 54.000 0.126 0.000 0.998 149 D CB -1.261 39.596 40.800 0.095 0.000 1.124 149 D HN 0.908 nan 8.370 nan 0.000 0.413 150 N N -0.385 118.357 118.700 0.070 0.000 2.362 150 N HA 0.267 5.009 4.740 0.003 0.000 0.211 150 N C 1.406 176.941 175.510 0.042 0.000 1.170 150 N CA 0.997 54.067 53.050 0.034 0.000 0.828 150 N CB 0.537 39.021 38.487 -0.006 0.000 1.034 150 N HN 0.272 nan 8.380 nan 0.000 0.475 151 G N -0.543 108.299 108.800 0.071 0.000 2.420 151 G HA2 -0.310 3.652 3.960 0.003 0.000 0.221 151 G HA3 -0.310 3.652 3.960 0.003 0.000 0.221 151 G C 0.256 175.215 174.900 0.099 0.000 1.117 151 G CA 0.141 45.283 45.100 0.070 0.000 0.657 151 G HN 0.442 nan 8.290 nan 0.000 0.512 152 T N 2.251 116.871 114.554 0.110 0.000 2.866 152 T HA 0.360 4.712 4.350 0.003 0.000 0.293 152 T C 0.352 175.216 174.700 0.273 0.000 1.005 152 T CA 0.944 63.141 62.100 0.161 0.000 1.162 152 T CB 1.291 70.225 68.868 0.111 0.000 0.968 152 T HN 0.603 nan 8.240 nan 0.000 0.530 153 E N 3.411 123.735 120.200 0.206 0.000 2.194 153 E HA 0.434 4.786 4.350 0.003 0.000 0.284 153 E C -0.714 176.045 176.600 0.265 0.000 1.035 153 E CA -0.741 55.769 56.400 0.183 0.000 0.836 153 E CB 0.338 30.097 29.700 0.098 0.000 1.070 153 E HN 0.600 nan 8.360 nan 0.000 0.401 154 F N 1.487 121.481 119.950 0.074 0.000 2.641 154 F HA 0.569 5.098 4.527 0.003 0.000 0.308 154 F C -1.385 174.472 175.800 0.094 0.000 1.105 154 F CA -0.896 57.150 58.000 0.075 0.000 0.964 154 F CB 1.250 40.277 39.000 0.045 0.000 1.294 154 F HN 0.270 nan 8.300 nan 0.000 0.442 155 S N 1.711 117.489 115.700 0.131 0.000 2.542 155 S HA 0.900 5.373 4.470 0.003 0.000 0.293 155 S C -1.658 173.051 174.600 0.181 0.000 1.089 155 S CA -0.752 57.474 58.200 0.045 0.000 0.961 155 S CB 1.790 65.012 63.200 0.037 0.000 1.062 155 S HN 0.846 nan 8.310 nan 0.000 0.483 156 V N 2.537 122.525 119.914 0.123 0.000 2.487 156 V HA 0.673 4.795 4.120 0.003 0.000 0.298 156 V C -0.427 175.710 176.094 0.072 0.000 1.028 156 V CA -0.711 61.653 62.300 0.106 0.000 0.860 156 V CB 1.492 33.347 31.823 0.052 0.000 0.991 156 V HN 1.089 nan 8.190 nan 0.000 0.427 157 K N 3.810 124.244 120.400 0.056 0.000 2.426 157 K HA 0.919 5.241 4.320 0.003 0.000 0.251 157 K C -1.247 175.334 176.600 -0.031 0.000 0.941 157 K CA -0.803 55.492 56.287 0.014 0.000 0.808 157 K CB 2.667 35.177 32.500 0.018 0.000 1.265 157 K HN 0.529 nan 8.250 nan 0.000 0.432 158 V N -1.325 118.546 119.914 -0.072 0.000 2.914 158 V HA 0.828 4.950 4.120 0.003 0.000 0.314 158 V C -0.737 175.217 176.094 -0.234 0.000 1.084 158 V CA -0.451 61.722 62.300 -0.211 0.000 0.963 158 V CB 1.417 33.156 31.823 -0.140 0.000 1.025 158 V HN 1.066 nan 8.190 nan 0.000 0.432 159 S N 3.276 118.740 115.700 -0.393 0.000 2.588 159 S HA 0.899 5.371 4.470 0.003 0.000 0.275 159 S C -1.381 173.026 174.600 -0.323 0.000 1.130 159 S CA -0.764 57.284 58.200 -0.253 0.000 0.855 159 S CB 1.929 65.040 63.200 -0.148 0.000 1.116 159 S HN 1.896 nan 8.310 nan 0.000 0.472 160 L N 2.293 123.453 121.223 -0.105 0.000 2.555 160 L HA 0.717 5.059 4.340 0.003 0.000 0.264 160 L C -1.688 175.221 176.870 0.065 0.000 0.972 160 L CA -0.563 54.290 54.840 0.022 0.000 0.876 160 L CB 1.315 43.467 42.059 0.156 0.000 1.216 160 L HN 0.954 nan 8.230 nan 0.000 0.415 161 L N 1.432 122.701 121.223 0.076 0.000 2.319 161 L HA 0.873 5.216 4.340 0.003 0.000 0.267 161 L C -0.683 176.275 176.870 0.146 0.000 1.011 161 L CA -0.312 54.590 54.840 0.102 0.000 0.818 161 L CB 1.961 44.054 42.059 0.057 0.000 1.316 161 L HN 0.564 nan 8.230 nan 0.000 0.432 162 E N 1.971 122.294 120.200 0.205 0.000 2.293 162 E HA 0.614 4.967 4.350 0.003 0.000 0.270 162 E C -1.341 175.409 176.600 0.250 0.000 0.879 162 E CA -0.627 55.920 56.400 0.244 0.000 0.756 162 E CB 2.911 32.804 29.700 0.322 0.000 1.208 162 E HN 0.572 nan 8.360 nan 0.000 0.428 163 I N 2.491 123.187 120.570 0.210 0.000 2.339 163 I HA 0.347 4.519 4.170 0.003 0.000 0.290 163 I C -1.114 175.168 176.117 0.276 0.000 0.994 163 I CA -0.894 60.513 61.300 0.179 0.000 1.191 163 I CB 0.791 38.855 38.000 0.107 0.000 1.343 163 I HN 0.493 nan 8.210 nan 0.000 0.458 164 Y N 7.052 127.447 120.300 0.158 0.000 2.332 164 Y HA 0.283 4.835 4.550 0.004 0.000 0.325 164 Y C 0.339 176.333 175.900 0.156 0.000 1.054 164 Y CA -0.830 57.363 58.100 0.154 0.000 1.119 164 Y CB 1.020 39.638 38.460 0.263 0.000 1.168 164 Y HN 0.703 nan 8.280 nan 0.000 0.439 165 N N 3.821 122.278 118.700 -0.404 0.000 2.747 165 N HA -0.217 4.526 4.740 0.003 0.000 0.249 165 N C -0.235 175.227 175.510 -0.080 0.000 1.107 165 N CA 1.694 54.577 53.050 -0.279 0.000 0.707 165 N CB -0.708 37.625 38.487 -0.258 0.000 1.054 165 N HN 0.870 nan 8.380 nan 0.000 0.555 166 E N -2.479 117.687 120.200 -0.056 0.000 3.170 166 E HA -0.254 4.098 4.350 0.003 0.000 0.284 166 E C -0.521 176.030 176.600 -0.081 0.000 0.967 166 E CA 1.517 57.882 56.400 -0.059 0.000 0.919 166 E CB -1.573 28.089 29.700 -0.062 0.000 1.469 166 E HN 0.811 nan 8.360 nan 0.000 0.444 167 E N -0.149 120.003 120.200 -0.080 0.000 2.222 167 E HA 0.614 4.966 4.350 0.003 0.000 0.272 167 E C 0.219 176.539 176.600 -0.467 0.000 0.982 167 E CA -0.740 55.501 56.400 -0.264 0.000 0.842 167 E CB 1.258 30.800 29.700 -0.263 0.000 1.144 167 E HN -0.006 nan 8.360 nan 0.000 0.397 168 L N 2.714 123.572 121.223 -0.609 0.000 2.319 168 L HA 0.482 4.824 4.340 0.003 0.000 0.281 168 L C -0.937 175.597 176.870 -0.560 0.000 1.005 168 L CA -0.556 54.019 54.840 -0.441 0.000 0.828 168 L CB 0.436 42.370 42.059 -0.208 0.000 1.227 168 L HN 0.409 nan 8.230 nan 0.000 0.415 169 F N 0.740 120.747 119.950 0.095 0.000 2.507 169 F HA 0.405 4.934 4.527 0.003 0.000 0.327 169 F C 0.234 176.072 175.800 0.064 0.000 1.068 169 F CA -0.720 57.328 58.000 0.080 0.000 0.965 169 F CB 1.664 40.726 39.000 0.104 0.000 1.192 169 F HN 0.342 nan 8.300 nan 0.000 0.476 170 D N 2.525 123.061 120.400 0.227 0.000 2.461 170 D HA 0.269 4.911 4.640 0.003 0.000 0.240 170 D C 0.566 176.929 176.300 0.105 0.000 1.094 170 D CA -0.115 53.961 54.000 0.126 0.000 0.868 170 D CB 1.023 41.871 40.800 0.080 0.000 1.062 170 D HN 0.501 nan 8.370 nan 0.000 0.530 171 L N 2.808 124.091 121.223 0.100 0.000 2.275 171 L HA -0.019 4.323 4.340 0.003 0.000 0.215 171 L C 1.741 178.633 176.870 0.037 0.000 1.119 171 L CA 0.696 55.577 54.840 0.067 0.000 0.790 171 L CB 0.046 42.153 42.059 0.081 0.000 0.919 171 L HN 0.442 nan 8.230 nan 0.000 0.443 172 L N -1.227 120.017 121.223 0.035 0.000 2.640 172 L HA 0.113 4.455 4.340 0.003 0.000 0.230 172 L C 0.854 177.732 176.870 0.013 0.000 1.123 172 L CA -0.229 54.620 54.840 0.016 0.000 0.900 172 L CB -0.336 41.728 42.059 0.009 0.000 1.146 172 L HN 0.232 nan 8.230 nan 0.000 0.484 173 N N 2.392 121.106 118.700 0.022 0.000 2.492 173 N HA 0.027 4.769 4.740 0.003 0.000 0.262 173 N C -1.486 174.032 175.510 0.013 0.000 1.202 173 N CA -0.895 52.168 53.050 0.021 0.000 0.926 173 N CB 1.619 40.126 38.487 0.034 0.000 1.078 173 N HN -0.055 nan 8.380 nan 0.000 0.454 174 P HA -0.087 nan 4.420 nan 0.000 0.222 174 P C 0.489 177.793 177.300 0.007 0.000 1.147 174 P CA 0.517 63.621 63.100 0.007 0.000 0.790 174 P CB 0.106 31.811 31.700 0.009 0.000 0.780 175 S N 0.688 116.395 115.700 0.012 0.000 2.546 175 S HA 0.062 4.534 4.470 0.003 0.000 0.290 175 S C 1.537 176.139 174.600 0.003 0.000 1.290 175 S CA 0.131 58.338 58.200 0.011 0.000 1.069 175 S CB 0.035 63.248 63.200 0.021 0.000 0.846 175 S HN 0.243 nan 8.310 nan 0.000 0.495 176 S N 2.623 118.321 115.700 -0.003 0.000 2.522 176 S HA 0.032 4.504 4.470 0.003 0.000 0.227 176 S C 0.284 174.871 174.600 -0.022 0.000 0.986 176 S CA 0.055 58.247 58.200 -0.013 0.000 0.929 176 S CB -0.118 63.074 63.200 -0.014 0.000 0.769 176 S HN 0.756 nan 8.310 nan 0.000 0.529 177 D N 1.595 121.987 120.400 -0.014 0.000 2.412 177 D HA 0.221 4.863 4.640 0.003 0.000 0.224 177 D C 0.879 177.168 176.300 -0.018 0.000 1.093 177 D CA -0.370 53.616 54.000 -0.023 0.000 0.850 177 D CB 1.526 42.321 40.800 -0.009 0.000 1.046 177 D HN -0.030 nan 8.370 nan 0.000 0.507 178 V N 3.828 123.704 119.914 -0.062 0.000 2.688 178 V HA -0.200 3.922 4.120 0.003 0.000 0.256 178 V C 1.885 177.949 176.094 -0.050 0.000 1.084 178 V CA 2.617 64.872 62.300 -0.075 0.000 1.103 178 V CB -0.353 31.360 31.823 -0.183 0.000 0.688 178 V HN 0.666 nan 8.190 nan 0.000 0.480 179 S N -0.985 114.678 115.700 -0.062 0.000 2.607 179 S HA 0.069 4.541 4.470 0.003 0.000 0.224 179 S C 0.672 175.433 174.600 0.268 0.000 0.969 179 S CA -0.094 58.129 58.200 0.038 0.000 0.927 179 S CB -0.398 62.786 63.200 -0.026 0.000 0.772 179 S HN 0.684 nan 8.310 nan 0.000 0.533 180 E N 2.248 122.556 120.200 0.179 0.000 2.366 180 E HA 0.175 4.527 4.350 0.003 0.000 0.266 180 E C -0.213 176.495 176.600 0.179 0.000 1.015 180 E CA 0.229 56.717 56.400 0.147 0.000 0.906 180 E CB 0.587 30.339 29.700 0.086 0.000 0.979 180 E HN 0.490 nan 8.360 nan 0.000 0.443 181 R N 2.388 122.950 120.500 0.104 0.000 2.486 181 R HA 0.424 4.766 4.340 0.003 0.000 0.286 181 R C 0.261 176.541 176.300 -0.033 0.000 0.999 181 R CA -0.610 55.481 56.100 -0.014 0.000 0.993 181 R CB 0.932 31.186 30.300 -0.076 0.000 1.084 181 R HN 0.297 nan 8.270 nan 0.000 0.487 182 L N 1.059 122.231 121.223 -0.086 0.000 2.469 182 L HA 0.378 4.720 4.340 0.003 0.000 0.253 182 L C 0.142 176.963 176.870 -0.083 0.000 1.143 182 L CA -0.401 54.408 54.840 -0.052 0.000 0.804 182 L CB 0.614 42.645 42.059 -0.047 0.000 1.214 182 L HN 0.502 nan 8.230 nan 0.000 0.476 183 Q N 1.135 120.901 119.800 -0.056 0.000 2.359 183 Q HA 0.520 4.862 4.340 0.003 0.000 0.274 183 Q C -1.453 174.436 176.000 -0.186 0.000 1.074 183 Q CA -0.660 55.051 55.803 -0.152 0.000 0.810 183 Q CB 2.496 31.148 28.738 -0.145 0.000 1.342 183 Q HN 0.608 nan 8.270 nan 0.000 0.427 184 M N 3.498 122.896 119.600 -0.337 0.000 2.336 184 M HA 0.576 5.058 4.480 0.003 0.000 0.342 184 M C -1.874 174.138 176.300 -0.479 0.000 1.128 184 M CA -0.371 54.781 55.300 -0.247 0.000 1.016 184 M CB 0.838 33.337 32.600 -0.168 0.000 1.665 184 M HN 0.667 nan 8.290 nan 0.000 0.445 185 F N 0.785 120.721 119.950 -0.024 0.000 2.603 185 F HA 0.428 4.957 4.527 0.004 0.000 0.317 185 F C -0.171 175.616 175.800 -0.022 0.000 1.066 185 F CA -0.820 57.168 58.000 -0.020 0.000 0.941 185 F CB 1.299 40.289 39.000 -0.017 0.000 1.291 185 F HN 0.478 nan 8.300 nan 0.000 0.472 186 D N 0.672 121.181 120.400 0.181 0.000 2.423 186 D HA 0.036 4.678 4.640 0.003 0.000 0.238 186 D C -0.588 175.764 176.300 0.087 0.000 1.142 186 D CA 0.380 54.436 54.000 0.094 0.000 0.884 186 D CB 0.534 41.373 40.800 0.064 0.000 1.199 186 D HN 0.325 nan 8.370 nan 0.000 0.438 187 D N 1.333 121.758 120.400 0.041 0.000 2.359 187 D HA 0.173 4.815 4.640 0.003 0.000 0.230 187 D C -1.844 174.459 176.300 0.005 0.000 1.118 187 D CA -2.134 51.878 54.000 0.021 0.000 0.844 187 D CB 1.453 42.259 40.800 0.009 0.000 1.059 187 D HN -0.048 nan 8.370 nan 0.000 0.493 188 P HA -0.125 nan 4.420 nan 0.000 0.219 188 P C 1.135 178.429 177.300 -0.010 0.000 1.146 188 P CA 0.976 64.072 63.100 -0.008 0.000 0.808 188 P CB 0.100 31.789 31.700 -0.018 0.000 0.779 189 R N -1.807 118.686 120.500 -0.011 0.000 2.223 189 R HA 0.131 4.473 4.340 0.003 0.000 0.198 189 R C 0.045 176.336 176.300 -0.015 0.000 0.984 189 R CA 0.542 56.634 56.100 -0.012 0.000 1.018 189 R CB -0.277 30.017 30.300 -0.011 0.000 0.945 189 R HN 0.073 nan 8.270 nan 0.000 0.479 190 N N 2.252 120.943 118.700 -0.016 0.000 2.524 190 N HA 0.069 4.811 4.740 0.003 0.000 0.261 190 N C -0.049 175.443 175.510 -0.029 0.000 0.998 190 N CA -0.283 52.752 53.050 -0.024 0.000 0.915 190 N CB 1.951 40.423 38.487 -0.025 0.000 1.187 190 N HN 0.245 nan 8.380 nan 0.000 0.507 191 K N 0.983 121.363 120.400 -0.033 0.000 2.281 191 K HA -0.091 4.232 4.320 0.003 0.000 0.203 191 K C 0.735 177.300 176.600 -0.058 0.000 1.046 191 K CA 1.098 57.363 56.287 -0.036 0.000 0.938 191 K CB 0.270 32.750 32.500 -0.033 0.000 0.737 191 K HN 0.253 nan 8.250 nan 0.000 0.458 192 R N 0.858 121.312 120.500 -0.077 0.000 2.509 192 R HA 0.166 4.509 4.340 0.003 0.000 0.300 192 R C 0.326 176.565 176.300 -0.103 0.000 0.985 192 R CA -0.152 55.874 56.100 -0.123 0.000 1.092 192 R CB 1.393 31.599 30.300 -0.157 0.000 1.237 192 R HN 0.210 nan 8.270 nan 0.000 0.546 193 G N 0.513 109.275 108.800 -0.062 0.000 2.471 193 G HA2 0.502 4.464 3.960 0.003 0.000 0.332 193 G HA3 0.502 4.464 3.960 0.003 0.000 0.332 193 G C -0.396 174.491 174.900 -0.022 0.000 1.176 193 G CA -0.374 44.701 45.100 -0.042 0.000 0.949 193 G HN 0.008 nan 8.290 nan 0.000 0.488 194 V N -1.588 118.320 119.914 -0.010 0.000 3.126 194 V HA 0.774 4.896 4.120 0.003 0.000 0.314 194 V C -0.467 175.648 176.094 0.034 0.000 1.138 194 V CA -1.318 60.992 62.300 0.016 0.000 1.034 194 V CB 1.863 33.687 31.823 0.002 0.000 1.075 194 V HN 0.628 nan 8.190 nan 0.000 0.442 195 I N 2.388 123.005 120.570 0.078 0.000 2.406 195 I HA 0.437 4.609 4.170 0.003 0.000 0.290 195 I C -0.831 175.352 176.117 0.109 0.000 0.999 195 I CA -0.663 60.690 61.300 0.088 0.000 1.124 195 I CB 1.954 40.017 38.000 0.105 0.000 1.289 195 I HN 0.448 nan 8.210 nan 0.000 0.441 196 I N 6.069 126.678 120.570 0.065 0.000 2.276 196 I HA 0.179 4.351 4.170 0.003 0.000 0.290 196 I C 0.349 176.512 176.117 0.076 0.000 1.109 196 I CA -0.812 60.519 61.300 0.052 0.000 1.229 196 I CB -0.023 37.985 38.000 0.015 0.000 1.452 196 I HN 0.427 nan 8.210 nan 0.000 0.497 197 K N 4.450 124.936 120.400 0.144 0.000 2.419 197 K HA 0.314 4.636 4.320 0.003 0.000 0.282 197 K C 1.109 177.759 176.600 0.084 0.000 1.056 197 K CA 0.993 57.370 56.287 0.150 0.000 1.035 197 K CB -0.120 32.564 32.500 0.306 0.000 0.921 197 K HN 0.851 nan 8.250 nan 0.000 0.472 198 G N 2.917 111.750 108.800 0.056 0.000 2.176 198 G HA2 -0.262 3.700 3.960 0.003 0.000 0.232 198 G HA3 -0.262 3.700 3.960 0.003 0.000 0.232 198 G C -0.298 174.620 174.900 0.029 0.000 0.986 198 G CA 0.015 45.138 45.100 0.039 0.000 0.643 198 G HN 0.574 nan 8.290 nan 0.000 0.522 199 L N 1.661 122.899 121.223 0.025 0.000 2.462 199 L HA 0.663 5.005 4.340 0.003 0.000 0.272 199 L C 0.530 177.405 176.870 0.007 0.000 1.166 199 L CA -0.546 54.302 54.840 0.015 0.000 0.880 199 L CB 0.913 42.976 42.059 0.007 0.000 1.142 199 L HN 0.287 nan 8.230 nan 0.000 0.473 200 E N 4.264 124.467 120.200 0.006 0.000 2.223 200 E HA 0.164 4.516 4.350 0.003 0.000 0.282 200 E C -1.031 175.559 176.600 -0.017 0.000 1.046 200 E CA 0.206 56.606 56.400 -0.001 0.000 0.857 200 E CB 0.420 30.123 29.700 0.005 0.000 1.055 200 E HN 0.612 nan 8.360 nan 0.000 0.409 201 E N 4.860 125.048 120.200 -0.019 0.000 2.092 201 E HA 0.281 4.633 4.350 0.003 0.000 0.271 201 E C -0.358 176.225 176.600 -0.028 0.000 0.919 201 E CA -0.428 55.953 56.400 -0.032 0.000 0.760 201 E CB 1.162 30.848 29.700 -0.024 0.000 1.106 201 E HN 0.543 nan 8.360 nan 0.000 0.408 202 I N 2.753 123.301 120.570 -0.036 0.000 2.325 202 I HA 0.088 4.260 4.170 0.003 0.000 0.291 202 I C 0.384 176.468 176.117 -0.055 0.000 1.019 202 I CA -0.325 60.955 61.300 -0.034 0.000 1.302 202 I CB 1.260 39.247 38.000 -0.021 0.000 1.401 202 I HN 0.347 nan 8.210 nan 0.000 0.485 203 T N 6.383 120.878 114.554 -0.098 0.000 2.799 203 T HA 0.170 4.522 4.350 0.003 0.000 0.296 203 T C 0.086 174.593 174.700 -0.322 0.000 0.947 203 T CA -0.261 61.719 62.100 -0.200 0.000 1.141 203 T CB 0.433 69.141 68.868 -0.267 0.000 0.891 203 T HN 0.219 nan 8.240 nan 0.000 0.533 204 V N 5.532 125.363 119.914 -0.138 0.000 2.333 204 V HA 0.198 4.321 4.120 0.003 0.000 0.274 204 V C 0.628 176.760 176.094 0.063 0.000 1.028 204 V CA -0.490 61.813 62.300 0.005 0.000 0.851 204 V CB 0.611 32.594 31.823 0.267 0.000 1.000 204 V HN 0.952 nan 8.190 nan 0.000 0.456 205 H N 3.058 122.202 119.070 0.123 0.000 2.448 205 H HA 0.100 4.658 4.556 0.004 0.000 0.292 205 H C 0.839 176.167 175.328 -0.001 0.000 1.035 205 H CA 1.139 57.227 56.048 0.065 0.000 1.349 205 H CB 0.320 30.085 29.762 0.005 0.000 1.425 205 H HN 0.827 nan 8.280 nan 0.000 0.539 206 N N -1.161 117.470 118.700 -0.115 0.000 2.825 206 N HA 0.062 4.804 4.740 0.003 0.000 0.253 206 N C 0.151 175.138 175.510 -0.871 0.000 1.426 206 N CA -0.927 51.775 53.050 -0.579 0.000 0.851 206 N CB 1.282 39.646 38.487 -0.205 0.000 1.470 206 N HN 0.022 nan 8.380 nan 0.000 0.517 207 K N -0.923 118.887 120.400 -0.983 0.000 2.362 207 K HA -0.063 4.259 4.320 0.003 0.000 0.200 207 K C -0.257 176.390 176.600 0.079 0.000 1.046 207 K CA 1.213 57.291 56.287 -0.349 0.000 0.952 207 K CB -0.183 32.349 32.500 0.054 0.000 0.753 207 K HN 0.487 nan 8.250 nan 0.000 0.466 208 D N 1.637 122.043 120.400 0.011 0.000 2.371 208 D HA -0.066 4.576 4.640 0.003 0.000 0.221 208 D C 0.829 177.178 176.300 0.082 0.000 0.986 208 D CA 0.752 54.818 54.000 0.111 0.000 0.899 208 D CB 0.295 41.134 40.800 0.065 0.000 0.902 208 D HN 0.523 nan 8.370 nan 0.000 0.530 209 E N -0.121 120.097 120.200 0.029 0.000 2.452 209 E HA 0.010 4.362 4.350 0.003 0.000 0.197 209 E C 2.031 178.634 176.600 0.004 0.000 1.022 209 E CA -0.109 56.309 56.400 0.031 0.000 0.890 209 E CB 0.780 30.506 29.700 0.043 0.000 0.918 209 E HN 0.024 nan 8.360 nan 0.000 0.496 210 V N 0.807 120.715 119.914 -0.009 0.000 2.295 210 V HA -0.286 3.836 4.120 0.003 0.000 0.246 210 V C 1.984 177.891 176.094 -0.312 0.000 1.049 210 V CA 1.830 64.065 62.300 -0.109 0.000 1.024 210 V CB -0.504 31.263 31.823 -0.094 0.000 0.648 210 V HN 0.337 nan 8.190 nan 0.000 0.447 211 Y N 0.417 120.332 120.300 -0.641 0.000 2.145 211 Y HA -0.295 4.257 4.550 0.004 0.000 0.286 211 Y C 2.867 178.577 175.900 -0.316 0.000 1.145 211 Y CA 2.363 60.044 58.100 -0.698 0.000 1.148 211 Y CB -0.140 37.840 38.460 -0.800 0.000 0.981 211 Y HN 0.222 nan 8.280 nan 0.000 0.507 212 Q N 0.426 120.164 119.800 -0.103 0.000 2.135 212 Q HA -0.217 4.125 4.340 0.003 0.000 0.204 212 Q C 2.188 178.102 176.000 -0.143 0.000 0.981 212 Q CA 2.191 57.940 55.803 -0.090 0.000 0.856 212 Q CB -0.304 28.433 28.738 -0.001 0.000 0.902 212 Q HN 0.679 nan 8.270 nan 0.000 0.425 213 I N 0.729 121.227 120.570 -0.120 0.000 2.127 213 I HA -0.347 3.825 4.170 0.003 0.000 0.241 213 I C 2.400 178.444 176.117 -0.121 0.000 1.075 213 I CA 1.081 62.330 61.300 -0.084 0.000 1.334 213 I CB -0.356 37.626 38.000 -0.030 0.000 1.040 213 I HN 0.235 nan 8.210 nan 0.000 0.405 214 L N 0.231 121.331 121.223 -0.206 0.000 2.042 214 L HA -0.246 4.096 4.340 0.003 0.000 0.210 214 L C 2.622 179.325 176.870 -0.279 0.000 1.076 214 L CA 1.600 56.302 54.840 -0.230 0.000 0.749 214 L CB -0.714 41.136 42.059 -0.348 0.000 0.893 214 L HN 0.345 nan 8.230 nan 0.000 0.432 215 E N 0.658 120.604 120.200 -0.424 0.000 2.077 215 E HA -0.233 4.119 4.350 0.003 0.000 0.193 215 E C 2.155 178.643 176.600 -0.187 0.000 0.989 215 E CA 1.225 57.401 56.400 -0.374 0.000 0.800 215 E CB 0.156 29.587 29.700 -0.448 0.000 0.746 215 E HN 0.393 nan 8.360 nan 0.000 0.452 216 K N -0.426 119.890 120.400 -0.141 0.000 2.148 216 K HA -0.064 4.258 4.320 0.003 0.000 0.204 216 K C 2.126 178.686 176.600 -0.065 0.000 1.050 216 K CA 0.861 57.099 56.287 -0.082 0.000 0.942 216 K CB -0.144 32.322 32.500 -0.057 0.000 0.724 216 K HN 0.195 nan 8.250 nan 0.000 0.446 217 G N 1.516 110.277 108.800 -0.064 0.000 2.433 217 G HA2 -0.273 3.689 3.960 0.003 0.000 0.216 217 G HA3 -0.273 3.689 3.960 0.003 0.000 0.216 217 G C 1.650 176.529 174.900 -0.034 0.000 1.186 217 G CA 0.970 46.054 45.100 -0.027 0.000 0.779 217 G HN 0.342 nan 8.290 nan 0.000 0.543 218 A N 0.956 123.737 122.820 -0.065 0.000 1.972 218 A HA 0.266 4.588 4.320 0.003 0.000 0.219 218 A C 2.735 180.284 177.584 -0.059 0.000 1.169 218 A CA 2.224 54.225 52.037 -0.059 0.000 0.635 218 A CB -0.579 18.369 19.000 -0.087 0.000 0.810 218 A HN 0.773 nan 8.150 nan 0.000 0.446 219 A N -0.566 122.213 122.820 -0.068 0.000 1.929 219 A HA -0.045 4.277 4.320 0.003 0.000 0.216 219 A C 2.084 179.623 177.584 -0.076 0.000 1.176 219 A CA 1.636 53.633 52.037 -0.066 0.000 0.628 219 A CB -0.308 18.657 19.000 -0.060 0.000 0.816 219 A HN 0.496 nan 8.150 nan 0.000 0.444 220 K N -0.635 119.722 120.400 -0.072 0.000 2.057 220 K HA -0.110 4.212 4.320 0.003 0.000 0.206 220 K C 2.335 178.852 176.600 -0.137 0.000 1.050 220 K CA 1.413 57.645 56.287 -0.091 0.000 0.935 220 K CB -0.134 32.331 32.500 -0.058 0.000 0.715 220 K HN 0.457 nan 8.250 nan 0.000 0.439 221 R N 0.321 120.764 120.500 -0.096 0.000 2.081 221 R HA -0.128 4.214 4.340 0.003 0.000 0.235 221 R C 1.898 178.089 176.300 -0.182 0.000 1.131 221 R CA 2.032 58.063 56.100 -0.114 0.000 0.960 221 R CB -0.326 29.988 30.300 0.024 0.000 0.856 221 R HN 0.096 nan 8.270 nan 0.000 0.436 222 T N -0.027 114.456 114.554 -0.118 0.000 2.699 222 T HA -0.150 4.202 4.350 0.003 0.000 0.268 222 T C 1.682 176.280 174.700 -0.169 0.000 1.036 222 T CA 1.987 64.018 62.100 -0.114 0.000 1.147 222 T CB -0.371 68.451 68.868 -0.076 0.000 0.862 222 T HN 0.409 nan 8.240 nan 0.000 0.446 223 T N 1.914 116.359 114.554 -0.182 0.000 2.708 223 T HA -0.022 4.330 4.350 0.003 0.000 0.266 223 T C 2.418 176.928 174.700 -0.316 0.000 1.037 223 T CA 1.156 63.135 62.100 -0.203 0.000 1.146 223 T CB -0.635 68.132 68.868 -0.169 0.000 0.865 223 T HN 0.440 nan 8.240 nan 0.000 0.435 224 A N 1.682 124.224 122.820 -0.463 0.000 1.917 224 A HA -0.016 4.306 4.320 0.003 0.000 0.219 224 A C 2.648 179.723 177.584 -0.847 0.000 1.182 224 A CA 2.102 53.662 52.037 -0.795 0.000 0.633 224 A CB -1.208 17.077 19.000 -1.192 0.000 0.819 224 A HN 0.533 nan 8.150 nan 0.000 0.448 225 A N -0.484 121.943 122.820 -0.656 0.000 2.024 225 A HA -0.101 4.221 4.320 0.003 0.000 0.220 225 A C 2.320 179.779 177.584 -0.207 0.000 1.164 225 A CA 2.406 54.249 52.037 -0.322 0.000 0.643 225 A CB -1.288 17.643 19.000 -0.116 0.000 0.806 225 A HN 0.876 nan 8.150 nan 0.000 0.451 226 T N -3.578 110.849 114.554 -0.212 0.000 3.085 226 T HA 0.107 4.459 4.350 0.003 0.000 0.263 226 T C 1.364 175.972 174.700 -0.153 0.000 1.127 226 T CA 1.042 63.056 62.100 -0.145 0.000 1.103 226 T CB -0.098 68.698 68.868 -0.121 0.000 0.921 226 T HN 0.095 nan 8.240 nan 0.000 0.510 227 L N -0.465 120.621 121.223 -0.229 0.000 2.357 227 L HA 0.576 4.918 4.340 0.003 0.000 0.211 227 L C 0.719 177.475 176.870 -0.189 0.000 1.075 227 L CA 0.892 55.604 54.840 -0.213 0.000 0.830 227 L CB -0.201 41.684 42.059 -0.291 0.000 0.996 227 L HN 0.345 nan 8.230 nan 0.000 0.467 228 M N -0.699 118.756 119.600 -0.242 0.000 2.393 228 M HA 0.267 4.749 4.480 0.003 0.000 0.299 228 M C -0.552 175.714 176.300 -0.056 0.000 1.103 228 M CA -0.599 54.587 55.300 -0.190 0.000 0.910 228 M CB 2.086 34.395 32.600 -0.485 0.000 1.659 228 M HN -0.158 nan 8.290 nan 0.000 0.445 229 N N 2.002 120.752 118.700 0.083 0.000 2.447 229 N HA 0.318 5.060 4.740 0.003 0.000 0.263 229 N C 0.227 175.855 175.510 0.198 0.000 1.226 229 N CA 1.206 54.332 53.050 0.126 0.000 0.906 229 N CB 0.586 39.151 38.487 0.130 0.000 1.060 229 N HN 0.854 nan 8.380 nan 0.000 0.468 230 A N 2.956 125.854 122.820 0.129 0.000 2.640 230 A HA -0.273 4.049 4.320 0.003 0.000 0.300 230 A C 0.859 178.552 177.584 0.182 0.000 1.499 230 A CA 1.257 53.368 52.037 0.124 0.000 0.759 230 A CB -2.540 16.516 19.000 0.094 0.000 1.048 230 A HN 0.904 nan 8.150 nan 0.000 0.450 231 Y N 1.325 121.635 120.300 0.018 0.000 2.114 231 Y HA -0.197 4.355 4.550 0.004 0.000 0.284 231 Y C 2.563 178.484 175.900 0.034 0.000 1.143 231 Y CA 2.995 61.066 58.100 -0.048 0.000 1.135 231 Y CB -0.311 37.986 38.460 -0.273 0.000 0.980 231 Y HN 0.879 nan 8.280 nan 0.000 0.499 232 S N -0.928 114.830 115.700 0.097 0.000 2.423 232 S HA -0.156 4.316 4.470 0.003 0.000 0.231 232 S C 1.985 176.540 174.600 -0.074 0.000 1.014 232 S CA 1.024 59.228 58.200 0.008 0.000 0.965 232 S CB -0.945 62.311 63.200 0.093 0.000 0.785 232 S HN 0.579 nan 8.310 nan 0.000 0.495 233 S N 1.462 117.133 115.700 -0.049 0.000 2.458 233 S HA 0.197 4.669 4.470 0.003 0.000 0.223 233 S C 1.811 176.333 174.600 -0.131 0.000 1.019 233 S CA -0.257 57.896 58.200 -0.078 0.000 0.937 233 S CB -0.261 62.912 63.200 -0.045 0.000 0.788 233 S HN 0.520 nan 8.310 nan 0.000 0.511 234 R N 1.817 122.253 120.500 -0.108 0.000 2.265 234 R HA 0.231 4.573 4.340 0.003 0.000 0.194 234 R C 0.537 176.686 176.300 -0.252 0.000 0.931 234 R CA 0.508 56.518 56.100 -0.151 0.000 1.032 234 R CB 0.243 30.509 30.300 -0.056 0.000 0.980 234 R HN 0.568 nan 8.270 nan 0.000 0.497 235 S N 0.604 116.144 115.700 -0.266 0.000 2.601 235 S HA 0.176 4.649 4.470 0.003 0.000 0.271 235 S C -0.248 174.146 174.600 -0.344 0.000 1.305 235 S CA -0.661 57.368 58.200 -0.285 0.000 1.022 235 S CB 0.854 63.719 63.200 -0.558 0.000 0.940 235 S HN 0.161 nan 8.310 nan 0.000 0.525 236 H N 0.754 119.794 119.070 -0.049 0.000 2.457 236 H HA 0.505 5.063 4.556 0.003 0.000 0.335 236 H C -0.539 174.801 175.328 0.019 0.000 1.115 236 H CA -0.522 55.514 56.048 -0.021 0.000 1.219 236 H CB 1.664 31.411 29.762 -0.026 0.000 1.471 236 H HN 0.633 nan 8.280 nan 0.000 0.491 237 S N 2.330 118.116 115.700 0.144 0.000 2.449 237 S HA 0.363 4.835 4.470 0.003 0.000 0.310 237 S C -0.542 174.153 174.600 0.158 0.000 1.096 237 S CA -0.702 57.584 58.200 0.143 0.000 1.095 237 S CB 0.431 63.703 63.200 0.120 0.000 1.007 237 S HN 0.379 nan 8.310 nan 0.000 0.474 238 V N 6.488 126.494 119.914 0.154 0.000 2.325 238 V HA 0.437 4.559 4.120 0.003 0.000 0.280 238 V C -0.656 175.536 176.094 0.164 0.000 1.016 238 V CA -0.695 61.691 62.300 0.143 0.000 0.818 238 V CB 0.516 32.389 31.823 0.083 0.000 1.019 238 V HN 0.854 nan 8.190 nan 0.000 0.434 239 F N 3.699 123.685 119.950 0.060 0.000 2.408 239 F HA 0.714 5.243 4.527 0.003 0.000 0.344 239 F C 0.446 176.275 175.800 0.049 0.000 1.112 239 F CA 0.251 58.281 58.000 0.050 0.000 1.096 239 F CB 1.544 40.572 39.000 0.046 0.000 1.129 239 F HN 0.416 nan 8.300 nan 0.000 0.486 240 S N 4.735 120.122 115.700 -0.522 0.000 2.538 240 S HA 0.611 5.083 4.470 0.003 0.000 0.288 240 S C -1.372 172.980 174.600 -0.414 0.000 1.108 240 S CA -0.752 57.284 58.200 -0.273 0.000 0.971 240 S CB 1.837 64.950 63.200 -0.145 0.000 1.041 240 S HN 0.623 nan 8.310 nan 0.000 0.483 241 V N 3.359 123.212 119.914 -0.102 0.000 2.487 241 V HA 0.721 4.843 4.120 0.003 0.000 0.298 241 V C -0.856 175.232 176.094 -0.011 0.000 1.028 241 V CA -0.013 62.269 62.300 -0.031 0.000 0.860 241 V CB 1.777 33.690 31.823 0.151 0.000 0.991 241 V HN 0.914 nan 8.190 nan 0.000 0.427 242 T N 8.332 122.873 114.554 -0.021 0.000 2.797 242 T HA 0.625 4.977 4.350 0.003 0.000 0.279 242 T C -0.381 174.308 174.700 -0.018 0.000 0.991 242 T CA -0.116 61.961 62.100 -0.037 0.000 0.979 242 T CB 1.034 69.882 68.868 -0.033 0.000 0.943 242 T HN 0.561 nan 8.240 nan 0.000 0.444 243 I N 3.541 124.071 120.570 -0.067 0.000 2.382 243 I HA 0.291 4.463 4.170 0.003 0.000 0.286 243 I C 0.039 176.113 176.117 -0.072 0.000 1.002 243 I CA -0.870 60.426 61.300 -0.006 0.000 1.135 243 I CB 1.018 39.011 38.000 -0.012 0.000 1.288 243 I HN 0.506 nan 8.210 nan 0.000 0.448 244 H N 7.568 126.688 119.070 0.083 0.000 2.604 244 H HA 0.486 5.044 4.556 0.004 0.000 0.306 244 H C -0.670 174.729 175.328 0.118 0.000 1.075 244 H CA -0.256 55.838 56.048 0.077 0.000 1.357 244 H CB 1.624 31.420 29.762 0.056 0.000 1.426 244 H HN 0.422 nan 8.280 nan 0.000 0.470 245 M N 3.141 122.846 119.600 0.176 0.000 2.253 245 M HA 0.282 4.764 4.480 0.003 0.000 0.314 245 M C -0.152 176.226 176.300 0.129 0.000 1.019 245 M CA -0.326 55.068 55.300 0.158 0.000 0.932 245 M CB 2.240 34.894 32.600 0.090 0.000 1.606 245 M HN 0.228 nan 8.290 nan 0.000 0.430 246 K N 3.866 124.344 120.400 0.130 0.000 2.323 246 K HA 0.412 4.734 4.320 0.003 0.000 0.259 246 K C -0.996 175.654 176.600 0.083 0.000 0.947 246 K CA -0.403 55.940 56.287 0.095 0.000 0.819 246 K CB 1.705 34.255 32.500 0.084 0.000 1.109 246 K HN 0.769 nan 8.250 nan 0.000 0.429 247 E N 1.474 121.712 120.200 0.063 0.000 2.404 247 E HA 0.443 4.795 4.350 0.003 0.000 0.264 247 E C -1.151 175.474 176.600 0.042 0.000 0.946 247 E CA -0.790 55.641 56.400 0.053 0.000 0.806 247 E CB 1.738 31.464 29.700 0.044 0.000 1.334 247 E HN 0.478 nan 8.360 nan 0.000 0.429 248 T N -1.438 113.138 114.554 0.036 0.000 2.965 248 T HA 0.297 4.649 4.350 0.003 0.000 0.306 248 T C -0.250 174.465 174.700 0.025 0.000 0.991 248 T CA -0.707 61.411 62.100 0.029 0.000 1.001 248 T CB 1.285 70.170 68.868 0.029 0.000 0.984 248 T HN 0.439 nan 8.240 nan 0.000 0.446 249 T N 2.633 117.200 114.554 0.022 0.000 2.882 249 T HA 0.332 4.684 4.350 0.003 0.000 0.287 249 T C 1.744 176.454 174.700 0.016 0.000 1.014 249 T CA -1.041 61.070 62.100 0.018 0.000 1.049 249 T CB 0.073 68.951 68.868 0.017 0.000 1.001 249 T HN 0.532 nan 8.240 nan 0.000 0.525 250 I N 2.340 122.918 120.570 0.014 0.000 2.530 250 I HA -0.082 4.090 4.170 0.003 0.000 0.257 250 I C 2.113 178.237 176.117 0.011 0.000 1.179 250 I CA 1.251 62.558 61.300 0.012 0.000 1.440 250 I CB -1.208 36.799 38.000 0.011 0.000 1.087 250 I HN 0.696 nan 8.210 nan 0.000 0.440 251 D N 0.747 121.154 120.400 0.011 0.000 2.149 251 D HA -0.041 4.601 4.640 0.003 0.000 0.201 251 D C 1.778 178.085 176.300 0.011 0.000 0.972 251 D CA 1.886 55.892 54.000 0.010 0.000 0.835 251 D CB 0.220 41.026 40.800 0.010 0.000 0.966 251 D HN 0.409 nan 8.370 nan 0.000 0.476 252 G N -0.200 108.607 108.800 0.012 0.000 2.425 252 G HA2 -0.173 3.789 3.960 0.003 0.000 0.177 252 G HA3 -0.173 3.789 3.960 0.003 0.000 0.177 252 G C 0.071 174.980 174.900 0.014 0.000 0.999 252 G CA -0.098 45.010 45.100 0.013 0.000 0.723 252 G HN 0.324 nan 8.290 nan 0.000 0.491 253 E N 0.985 121.194 120.200 0.015 0.000 2.373 253 E HA 0.304 4.656 4.350 0.003 0.000 0.267 253 E C -0.387 176.225 176.600 0.020 0.000 1.032 253 E CA -0.186 56.223 56.400 0.016 0.000 0.889 253 E CB 0.650 30.359 29.700 0.015 0.000 0.984 253 E HN 0.313 nan 8.360 nan 0.000 0.425 254 E N 4.873 125.086 120.200 0.021 0.000 2.134 254 E HA 0.242 4.594 4.350 0.003 0.000 0.278 254 E C -1.301 175.316 176.600 0.028 0.000 0.959 254 E CA -0.554 55.861 56.400 0.025 0.000 0.783 254 E CB 0.461 30.175 29.700 0.024 0.000 1.095 254 E HN 0.374 nan 8.360 nan 0.000 0.399 255 L N 1.866 123.109 121.223 0.033 0.000 2.385 255 L HA 0.643 4.985 4.340 0.003 0.000 0.273 255 L C -0.715 176.182 176.870 0.046 0.000 0.990 255 L CA -1.213 53.648 54.840 0.035 0.000 0.821 255 L CB 1.778 43.855 42.059 0.031 0.000 1.279 255 L HN 0.071 nan 8.230 nan 0.000 0.412 256 V N 2.788 122.731 119.914 0.049 0.000 2.384 256 V HA 0.423 4.545 4.120 0.003 0.000 0.287 256 V C -0.046 176.082 176.094 0.057 0.000 1.020 256 V CA -0.463 61.877 62.300 0.066 0.000 0.850 256 V CB 1.818 33.688 31.823 0.079 0.000 0.987 256 V HN 0.719 nan 8.190 nan 0.000 0.436 257 K N 5.833 126.268 120.400 0.058 0.000 2.182 257 K HA 0.692 5.014 4.320 0.003 0.000 0.262 257 K C -1.099 175.505 176.600 0.006 0.000 0.957 257 K CA -0.505 55.804 56.287 0.036 0.000 0.842 257 K CB 2.188 34.711 32.500 0.038 0.000 1.099 257 K HN 0.509 nan 8.250 nan 0.000 0.438 258 I N 1.668 122.213 120.570 -0.043 0.000 2.410 258 I HA 0.303 4.475 4.170 0.003 0.000 0.286 258 I C 0.153 176.206 176.117 -0.106 0.000 1.009 258 I CA -0.728 60.474 61.300 -0.163 0.000 1.111 258 I CB 2.037 39.881 38.000 -0.260 0.000 1.262 258 I HN 0.639 nan 8.210 nan 0.000 0.443 259 G N 4.918 113.660 108.800 -0.096 0.000 2.416 259 G HA2 0.599 4.561 3.960 0.003 0.000 0.329 259 G HA3 0.599 4.561 3.960 0.003 0.000 0.329 259 G C -1.247 173.621 174.900 -0.054 0.000 1.173 259 G CA -0.527 44.551 45.100 -0.037 0.000 0.929 259 G HN 0.525 nan 8.290 nan 0.000 0.475 260 K N 1.175 121.563 120.400 -0.020 0.000 2.378 260 K HA 0.591 4.913 4.320 0.003 0.000 0.252 260 K C -1.762 174.855 176.600 0.028 0.000 0.931 260 K CA -0.851 55.429 56.287 -0.011 0.000 0.794 260 K CB 2.089 34.574 32.500 -0.024 0.000 1.181 260 K HN 0.323 nan 8.250 nan 0.000 0.425 261 L N 3.901 125.152 121.223 0.048 0.000 2.343 261 L HA 0.442 4.784 4.340 0.003 0.000 0.278 261 L C -1.570 175.369 176.870 0.116 0.000 0.996 261 L CA -0.176 54.715 54.840 0.085 0.000 0.831 261 L CB 1.289 43.409 42.059 0.103 0.000 1.232 261 L HN 0.614 nan 8.230 nan 0.000 0.413 262 N N 5.778 124.548 118.700 0.117 0.000 2.426 262 N HA 0.602 5.344 4.740 0.003 0.000 0.275 262 N C -1.284 174.342 175.510 0.193 0.000 1.019 262 N CA -0.398 52.739 53.050 0.144 0.000 0.941 262 N CB 1.249 39.805 38.487 0.116 0.000 1.123 262 N HN 0.496 nan 8.380 nan 0.000 0.486 263 L N 2.676 124.051 121.223 0.254 0.000 2.316 263 L HA 0.556 4.898 4.340 0.003 0.000 0.280 263 L C -0.948 176.060 176.870 0.229 0.000 1.006 263 L CA -0.938 54.040 54.840 0.229 0.000 0.836 263 L CB 1.254 43.436 42.059 0.205 0.000 1.221 263 L HN 0.229 nan 8.230 nan 0.000 0.418 264 V N 1.579 121.628 119.914 0.225 0.000 2.540 264 V HA 0.363 4.485 4.120 0.003 0.000 0.302 264 V C -0.837 175.389 176.094 0.219 0.000 1.035 264 V CA -0.477 61.956 62.300 0.222 0.000 0.873 264 V CB 2.314 34.275 31.823 0.230 0.000 0.992 264 V HN 0.617 nan 8.190 nan 0.000 0.428 265 D N 4.737 125.236 120.400 0.165 0.000 2.446 265 D HA 0.424 5.066 4.640 0.003 0.000 0.251 265 D C -0.285 176.073 176.300 0.097 0.000 1.137 265 D CA -0.248 53.827 54.000 0.124 0.000 0.890 265 D CB 0.800 41.650 40.800 0.082 0.000 1.071 265 D HN 0.371 nan 8.370 nan 0.000 0.528 266 L N 1.593 122.882 121.223 0.110 0.000 2.472 266 L HA 0.478 4.821 4.340 0.003 0.000 0.260 266 L C 1.294 178.073 176.870 -0.153 0.000 1.209 266 L CA -0.958 53.933 54.840 0.084 0.000 0.817 266 L CB 0.487 42.630 42.059 0.140 0.000 1.106 266 L HN 0.379 nan 8.230 nan 0.000 0.479 267 A N 0.967 123.508 122.820 -0.465 0.000 2.547 267 A HA 0.316 4.638 4.320 0.003 0.000 0.233 267 A C 0.738 178.134 177.584 -0.314 0.000 1.067 267 A CA 0.174 51.912 52.037 -0.497 0.000 0.763 267 A CB -0.270 18.284 19.000 -0.744 0.000 1.007 267 A HN 0.838 nan 8.150 nan 0.000 0.506 268 G N 0.731 109.379 108.800 -0.253 0.000 2.272 268 G HA2 0.304 4.266 3.960 0.003 0.000 0.247 268 G HA3 0.304 4.266 3.960 0.003 0.000 0.247 268 G C 1.108 175.843 174.900 -0.276 0.000 1.272 268 G CA 0.387 45.344 45.100 -0.238 0.000 0.921 268 G HN 1.528 nan 8.290 nan 0.000 0.495 269 S N 1.397 116.857 115.700 -0.401 0.000 2.474 269 S HA -0.091 4.382 4.470 0.003 0.000 0.235 269 S C 1.234 175.719 174.600 -0.190 0.000 0.997 269 S CA 0.920 58.875 58.200 -0.409 0.000 0.949 269 S CB -0.275 62.517 63.200 -0.679 0.000 0.766 269 S HN 0.828 nan 8.310 nan 0.000 0.517 290 Q N 0.646 120.440 119.800 -0.010 0.000 2.096 290 Q HA -0.011 4.331 4.340 0.003 0.000 0.204 290 Q C 1.957 177.948 176.000 -0.016 0.000 0.982 290 Q CA 2.986 58.781 55.803 -0.013 0.000 0.850 290 Q CB -0.263 28.457 28.738 -0.029 0.000 0.901 290 Q HN 0.600 nan 8.270 nan 0.000 0.422 291 S N -0.292 115.393 115.700 -0.024 0.000 2.355 291 S HA -0.081 4.391 4.470 0.003 0.000 0.222 291 S C 1.598 176.169 174.600 -0.048 0.000 1.031 291 S CA 0.967 59.100 58.200 -0.111 0.000 0.993 291 S CB -0.388 62.608 63.200 -0.339 0.000 0.859 291 S HN 0.382 nan 8.310 nan 0.000 0.453 292 L N 1.705 122.987 121.223 0.099 0.000 2.017 292 L HA -0.025 4.317 4.340 0.003 0.000 0.208 292 L C 2.141 179.074 176.870 0.105 0.000 1.073 292 L CA 1.451 56.381 54.840 0.149 0.000 0.745 292 L CB -0.829 41.313 42.059 0.139 0.000 0.894 292 L HN 0.323 nan 8.230 nan 0.000 0.432 293 L N -1.251 120.013 121.223 0.069 0.000 2.012 293 L HA -0.232 4.110 4.340 0.003 0.000 0.210 293 L C 2.252 179.151 176.870 0.047 0.000 1.073 293 L CA 2.565 57.441 54.840 0.060 0.000 0.748 293 L CB -1.010 41.069 42.059 0.033 0.000 0.891 293 L HN 0.327 nan 8.230 nan 0.000 0.431 294 T N -0.077 114.487 114.554 0.016 0.000 2.821 294 T HA -0.146 4.206 4.350 0.003 0.000 0.267 294 T C 1.787 176.480 174.700 -0.013 0.000 1.046 294 T CA 1.357 63.451 62.100 -0.010 0.000 1.139 294 T CB -0.424 68.427 68.868 -0.029 0.000 0.871 294 T HN 0.324 nan 8.240 nan 0.000 0.454 295 L N 1.911 123.138 121.223 0.008 0.000 2.013 295 L HA -0.002 4.340 4.340 0.003 0.000 0.212 295 L C 2.522 179.440 176.870 0.079 0.000 1.073 295 L CA 2.209 57.066 54.840 0.028 0.000 0.753 295 L CB -1.290 40.802 42.059 0.055 0.000 0.890 295 L HN 0.279 nan 8.230 nan 0.000 0.432 296 G N -0.843 108.056 108.800 0.165 0.000 2.446 296 G HA2 -0.269 3.693 3.960 0.003 0.000 0.217 296 G HA3 -0.269 3.693 3.960 0.003 0.000 0.217 296 G C 1.733 176.642 174.900 0.016 0.000 1.168 296 G CA 0.845 46.047 45.100 0.169 0.000 0.771 296 G HN 0.438 nan 8.290 nan 0.000 0.551 297 R N -0.259 120.245 120.500 0.006 0.000 2.096 297 R HA -0.007 4.335 4.340 0.003 0.000 0.235 297 R C 2.656 178.897 176.300 -0.097 0.000 1.127 297 R CA 1.071 57.148 56.100 -0.037 0.000 0.968 297 R CB -0.582 29.702 30.300 -0.027 0.000 0.861 297 R HN 0.307 nan 8.270 nan 0.000 0.440 298 V N 1.550 121.389 119.914 -0.125 0.000 2.295 298 V HA -0.238 3.884 4.120 0.003 0.000 0.246 298 V C 2.302 178.295 176.094 -0.169 0.000 1.049 298 V CA 1.716 63.884 62.300 -0.219 0.000 1.024 298 V CB -0.354 31.325 31.823 -0.241 0.000 0.648 298 V HN 0.267 nan 8.190 nan 0.000 0.447 299 I N -0.181 120.316 120.570 -0.121 0.000 2.208 299 I HA -0.260 3.912 4.170 0.003 0.000 0.245 299 I C 2.545 178.573 176.117 -0.147 0.000 1.097 299 I CA 1.918 63.135 61.300 -0.138 0.000 1.363 299 I CB -0.628 37.238 38.000 -0.224 0.000 1.051 299 I HN 0.327 nan 8.210 nan 0.000 0.413 300 T N 0.696 115.166 114.554 -0.139 0.000 2.746 300 T HA -0.161 4.191 4.350 0.003 0.000 0.267 300 T C 2.009 176.656 174.700 -0.088 0.000 1.039 300 T CA 1.497 63.533 62.100 -0.107 0.000 1.142 300 T CB -0.269 68.553 68.868 -0.075 0.000 0.866 300 T HN 0.491 nan 8.240 nan 0.000 0.444 301 A N 0.814 123.574 122.820 -0.100 0.000 1.972 301 A HA 0.055 4.377 4.320 0.003 0.000 0.219 301 A C 2.262 179.791 177.584 -0.092 0.000 1.169 301 A CA 1.086 53.065 52.037 -0.097 0.000 0.635 301 A CB -0.689 18.227 19.000 -0.139 0.000 0.810 301 A HN 0.476 nan 8.150 nan 0.000 0.446 302 L N -0.806 120.356 121.223 -0.101 0.000 2.072 302 L HA -0.112 4.230 4.340 0.003 0.000 0.205 302 L C 2.485 179.323 176.870 -0.053 0.000 1.079 302 L CA 0.836 55.636 54.840 -0.067 0.000 0.752 302 L CB -0.393 41.636 42.059 -0.051 0.000 0.906 302 L HN 0.235 nan 8.230 nan 0.000 0.436 303 V N -0.376 119.499 119.914 -0.066 0.000 2.358 303 V HA -0.235 3.887 4.120 0.003 0.000 0.246 303 V C 1.852 177.920 176.094 -0.044 0.000 1.047 303 V CA 1.627 63.891 62.300 -0.059 0.000 1.035 303 V CB -0.403 31.374 31.823 -0.077 0.000 0.658 303 V HN 0.427 nan 8.190 nan 0.000 0.452 304 E N -0.730 119.444 120.200 -0.044 0.000 2.476 304 E HA 0.102 4.454 4.350 0.003 0.000 0.191 304 E C 0.600 177.185 176.600 -0.025 0.000 1.064 304 E CA -0.264 56.118 56.400 -0.031 0.000 0.866 304 E CB 0.127 29.810 29.700 -0.028 0.000 0.952 304 E HN 0.310 nan 8.360 nan 0.000 0.492 305 R N 0.276 120.760 120.500 -0.028 0.000 3.741 305 R HA -0.163 4.179 4.340 0.003 0.000 0.292 305 R C 0.066 176.357 176.300 -0.015 0.000 1.176 305 R CA 1.202 57.290 56.100 -0.020 0.000 0.794 305 R CB -2.927 27.366 30.300 -0.013 0.000 1.213 305 R HN 0.324 nan 8.270 nan 0.000 0.494 306 T N -2.740 111.802 114.554 -0.021 0.000 2.926 306 T HA 0.285 4.637 4.350 0.003 0.000 0.307 306 T C -0.818 173.882 174.700 0.000 0.000 1.059 306 T CA -1.158 60.938 62.100 -0.008 0.000 1.122 306 T CB 1.142 70.005 68.868 -0.008 0.000 0.972 306 T HN -0.097 nan 8.240 nan 0.000 0.545 307 P HA -0.030 nan 4.420 nan 0.000 0.215 307 P C 0.194 177.535 177.300 0.068 0.000 1.157 307 P CA 1.183 64.309 63.100 0.042 0.000 0.863 307 P CB -0.150 31.580 31.700 0.051 0.000 0.787 308 H N -0.326 118.730 119.070 -0.022 0.000 2.519 308 H HA 0.414 4.972 4.556 0.003 0.000 0.316 308 H C -1.078 174.209 175.328 -0.068 0.000 1.065 308 H CA -0.753 55.279 56.048 -0.027 0.000 1.264 308 H CB 0.444 30.194 29.762 -0.021 0.000 1.413 308 H HN -0.315 nan 8.280 nan 0.000 0.465 309 V N 8.792 128.364 119.914 -0.569 0.000 2.328 309 V HA 0.243 4.365 4.120 0.003 0.000 0.278 309 V C -1.836 173.742 176.094 -0.860 0.000 1.021 309 V CA -1.622 60.297 62.300 -0.635 0.000 0.838 309 V CB 1.482 32.950 31.823 -0.591 0.000 0.999 309 V HN 0.870 nan 8.190 nan 0.000 0.447 310 P HA 0.088 nan 4.420 nan 0.000 0.237 310 P C 0.430 177.596 177.300 -0.224 0.000 1.723 310 P CA -0.065 62.821 63.100 -0.358 0.000 0.882 310 P CB -0.182 31.451 31.700 -0.111 0.000 1.810 311 Y N 0.704 120.918 120.300 -0.144 0.000 2.151 311 Y HA -0.179 4.374 4.550 0.004 0.000 0.284 311 Y C 2.699 178.563 175.900 -0.060 0.000 1.166 311 Y CA 1.524 59.571 58.100 -0.089 0.000 1.163 311 Y CB -0.790 37.620 38.460 -0.083 0.000 0.974 311 Y HN 0.072 nan 8.280 nan 0.000 0.511 312 R N 0.932 121.503 120.500 0.119 0.000 2.280 312 R HA -0.095 4.247 4.340 0.003 0.000 0.207 312 R C 1.172 177.491 176.300 0.033 0.000 1.043 312 R CA 0.831 56.972 56.100 0.069 0.000 1.006 312 R CB -0.125 30.219 30.300 0.074 0.000 0.885 312 R HN 0.432 nan 8.270 nan 0.000 0.467 313 E N 0.031 120.247 120.200 0.026 0.000 2.502 313 E HA -0.024 4.328 4.350 0.003 0.000 0.194 313 E C -0.159 176.432 176.600 -0.015 0.000 1.062 313 E CA 0.342 56.747 56.400 0.009 0.000 0.867 313 E CB 0.437 30.146 29.700 0.016 0.000 0.888 313 E HN 0.266 nan 8.360 nan 0.000 0.510 314 S N -1.090 114.596 115.700 -0.024 0.000 2.570 314 S HA 0.285 4.757 4.470 0.003 0.000 0.270 314 S C 0.480 175.041 174.600 -0.065 0.000 1.149 314 S CA -1.000 57.169 58.200 -0.052 0.000 0.837 314 S CB 1.838 64.997 63.200 -0.069 0.000 1.124 314 S HN -0.248 nan 8.310 nan 0.000 0.465 315 K N 0.544 120.890 120.400 -0.089 0.000 2.057 315 K HA -0.030 4.292 4.320 0.003 0.000 0.207 315 K C 1.866 178.397 176.600 -0.115 0.000 1.049 315 K CA 1.328 57.556 56.287 -0.098 0.000 0.931 315 K CB -1.085 31.352 32.500 -0.104 0.000 0.714 315 K HN 0.580 nan 8.250 nan 0.000 0.440 316 L N 1.709 122.825 121.223 -0.178 0.000 2.017 316 L HA -0.177 4.165 4.340 0.003 0.000 0.208 316 L C 2.297 179.091 176.870 -0.128 0.000 1.073 316 L CA 2.491 57.199 54.840 -0.221 0.000 0.745 316 L CB -1.130 40.678 42.059 -0.419 0.000 0.894 316 L HN 0.413 nan 8.230 nan 0.000 0.432 317 T N -3.562 110.942 114.554 -0.082 0.000 2.995 317 T HA -0.107 4.245 4.350 0.003 0.000 0.269 317 T C 1.980 176.714 174.700 0.057 0.000 1.091 317 T CA 0.833 62.942 62.100 0.014 0.000 1.128 317 T CB -0.441 68.454 68.868 0.045 0.000 0.891 317 T HN 0.368 nan 8.240 nan 0.000 0.492 318 R N 0.556 121.059 120.500 0.004 0.000 2.081 318 R HA 0.160 4.502 4.340 0.003 0.000 0.235 318 R C 2.442 178.713 176.300 -0.048 0.000 1.131 318 R CA 1.484 57.573 56.100 -0.019 0.000 0.960 318 R CB -0.566 29.716 30.300 -0.029 0.000 0.856 318 R HN 0.390 nan 8.270 nan 0.000 0.436 319 I N 0.796 121.336 120.570 -0.050 0.000 2.286 319 I HA -0.251 3.921 4.170 0.003 0.000 0.248 319 I C 1.735 177.828 176.117 -0.040 0.000 1.115 319 I CA 1.284 62.557 61.300 -0.046 0.000 1.392 319 I CB 0.034 38.005 38.000 -0.047 0.000 1.065 319 I HN 0.148 nan 8.210 nan 0.000 0.418 320 L N -0.037 121.164 121.223 -0.037 0.000 2.607 320 L HA 0.025 4.367 4.340 0.003 0.000 0.228 320 L C 2.178 179.036 176.870 -0.020 0.000 1.123 320 L CA 0.047 54.879 54.840 -0.013 0.000 0.890 320 L CB -0.303 41.739 42.059 -0.027 0.000 1.103 320 L HN 0.300 nan 8.230 nan 0.000 0.468 321 Q N 1.053 120.787 119.800 -0.110 0.000 2.096 321 Q HA -0.320 4.022 4.340 0.003 0.000 0.208 321 Q C 1.588 177.418 176.000 -0.284 0.000 0.993 321 Q CA 2.549 58.124 55.803 -0.379 0.000 0.862 321 Q CB 0.043 28.435 28.738 -0.577 0.000 0.915 321 Q HN 0.409 nan 8.270 nan 0.000 0.416 322 D N -1.051 119.252 120.400 -0.161 0.000 2.264 322 D HA -0.043 4.599 4.640 0.003 0.000 0.208 322 D C 1.457 177.743 176.300 -0.023 0.000 0.966 322 D CA 1.019 54.961 54.000 -0.097 0.000 0.864 322 D CB 0.061 40.819 40.800 -0.070 0.000 0.933 322 D HN 0.178 nan 8.370 nan 0.000 0.499 323 S N -0.887 114.825 115.700 0.018 0.000 2.496 323 S HA 0.127 4.599 4.470 0.003 0.000 0.224 323 S C 0.809 175.481 174.600 0.119 0.000 0.996 323 S CA 0.174 58.425 58.200 0.085 0.000 0.927 323 S CB 0.297 63.579 63.200 0.137 0.000 0.774 323 S HN 0.246 nan 8.310 nan 0.000 0.524 324 L N 1.615 122.908 121.223 0.117 0.000 2.506 324 L HA 0.476 4.818 4.340 0.003 0.000 0.247 324 L C 0.707 177.684 176.870 0.178 0.000 1.141 324 L CA -0.514 54.430 54.840 0.173 0.000 0.973 324 L CB 0.494 42.698 42.059 0.242 0.000 1.319 324 L HN 0.275 nan 8.230 nan 0.000 0.455 325 G N 0.816 109.679 108.800 0.105 0.000 2.255 325 G HA2 -0.116 3.847 3.960 0.003 0.000 0.239 325 G HA3 -0.116 3.847 3.960 0.003 0.000 0.239 325 G C 0.143 175.064 174.900 0.033 0.000 1.083 325 G CA -0.068 45.083 45.100 0.086 0.000 0.826 325 G HN 0.783 nan 8.290 nan 0.000 0.493 326 G N -1.201 107.603 108.800 0.007 0.000 3.247 326 G HA2 0.662 4.624 3.960 0.003 0.000 0.226 326 G HA3 0.662 4.624 3.960 0.003 0.000 0.226 326 G C 0.447 175.339 174.900 -0.013 0.000 1.220 326 G CA -0.484 44.600 45.100 -0.028 0.000 0.875 326 G HN 0.328 nan 8.290 nan 0.000 0.606 327 R N -0.435 120.049 120.500 -0.026 0.000 2.468 327 R HA 0.252 4.594 4.340 0.003 0.000 0.280 327 R C -0.055 176.238 176.300 -0.012 0.000 0.963 327 R CA -0.025 56.060 56.100 -0.026 0.000 1.083 327 R CB 0.621 30.885 30.300 -0.059 0.000 1.200 327 R HN 0.306 nan 8.270 nan 0.000 0.541 328 T N 1.423 115.982 114.554 0.007 0.000 2.869 328 T HA 0.133 4.485 4.350 0.003 0.000 0.295 328 T C 0.037 174.772 174.700 0.058 0.000 0.987 328 T CA -0.359 61.761 62.100 0.034 0.000 1.109 328 T CB 1.421 70.311 68.868 0.037 0.000 0.932 328 T HN 0.138 nan 8.240 nan 0.000 0.518 329 R N 2.515 123.063 120.500 0.079 0.000 2.267 329 R HA 0.265 4.607 4.340 0.003 0.000 0.319 329 R C -0.770 175.565 176.300 0.058 0.000 1.067 329 R CA -0.088 56.055 56.100 0.071 0.000 0.936 329 R CB 0.167 30.516 30.300 0.083 0.000 1.006 329 R HN 0.568 nan 8.270 nan 0.000 0.452 330 T N 2.623 117.204 114.554 0.046 0.000 2.823 330 T HA 0.338 4.690 4.350 0.003 0.000 0.279 330 T C -0.789 173.894 174.700 -0.028 0.000 0.998 330 T CA -0.464 61.658 62.100 0.037 0.000 0.994 330 T CB 1.757 70.678 68.868 0.088 0.000 0.960 330 T HN 0.475 nan 8.240 nan 0.000 0.448 331 S N 2.206 117.860 115.700 -0.075 0.000 2.513 331 S HA 0.666 5.138 4.470 0.003 0.000 0.299 331 S C -0.534 173.884 174.600 -0.304 0.000 1.087 331 S CA -0.722 57.402 58.200 -0.127 0.000 1.012 331 S CB 0.932 64.095 63.200 -0.062 0.000 1.044 331 S HN 0.538 nan 8.310 nan 0.000 0.485 332 I N 2.686 123.066 120.570 -0.316 0.000 2.433 332 I HA 0.457 4.629 4.170 0.003 0.000 0.292 332 I C -0.903 175.104 176.117 -0.183 0.000 1.001 332 I CA -0.571 60.454 61.300 -0.458 0.000 1.119 332 I CB 1.486 39.212 38.000 -0.457 0.000 1.289 332 I HN 0.452 nan 8.210 nan 0.000 0.438 333 I N 5.862 126.362 120.570 -0.117 0.000 2.359 333 I HA 0.405 4.577 4.170 0.003 0.000 0.284 333 I C 0.265 176.395 176.117 0.022 0.000 1.018 333 I CA -0.436 60.852 61.300 -0.021 0.000 1.173 333 I CB 1.439 39.445 38.000 0.011 0.000 1.326 333 I HN 0.573 nan 8.210 nan 0.000 0.462 334 A N 4.885 127.694 122.820 -0.018 0.000 2.276 334 A HA 0.588 4.910 4.320 0.003 0.000 0.300 334 A C 0.386 177.964 177.584 -0.010 0.000 1.235 334 A CA -0.370 51.683 52.037 0.028 0.000 0.867 334 A CB 0.188 19.163 19.000 -0.042 0.000 1.137 334 A HN 0.702 nan 8.150 nan 0.000 0.527 335 T N 0.868 115.438 114.554 0.027 0.000 2.829 335 T HA 0.703 5.055 4.350 0.003 0.000 0.282 335 T C -0.119 174.570 174.700 -0.018 0.000 0.990 335 T CA -0.450 61.650 62.100 -0.000 0.000 1.028 335 T CB 0.552 69.424 68.868 0.007 0.000 0.951 335 T HN 0.972 nan 8.240 nan 0.000 0.460 336 I N -0.864 119.686 120.570 -0.032 0.000 2.994 336 I HA 0.778 4.950 4.170 0.003 0.000 0.306 336 I C -0.341 175.742 176.117 -0.057 0.000 1.195 336 I CA -1.211 60.067 61.300 -0.037 0.000 1.001 336 I CB 2.278 40.259 38.000 -0.031 0.000 1.244 336 I HN 0.693 nan 8.210 nan 0.000 0.437 337 S N 2.863 118.530 115.700 -0.056 0.000 2.617 337 S HA 0.602 5.074 4.470 0.003 0.000 0.283 337 S C -1.828 172.707 174.600 -0.108 0.000 1.189 337 S CA -1.402 56.747 58.200 -0.085 0.000 1.036 337 S CB 1.286 64.458 63.200 -0.046 0.000 1.014 337 S HN 0.699 nan 8.310 nan 0.000 0.522 338 P HA 0.225 nan 4.420 nan 0.000 0.251 338 P C 0.116 177.362 177.300 -0.089 0.000 1.223 338 P CA 0.107 63.047 63.100 -0.267 0.000 0.796 338 P CB -0.113 31.180 31.700 -0.678 0.000 1.068 339 A N 0.497 123.335 122.820 0.031 0.000 2.354 339 A HA 0.304 4.626 4.320 0.003 0.000 0.269 339 A C 1.856 179.529 177.584 0.147 0.000 1.109 339 A CA 0.085 52.268 52.037 0.242 0.000 0.800 339 A CB 0.272 19.437 19.000 0.274 0.000 1.045 339 A HN 0.083 nan 8.150 nan 0.000 0.489 340 S N 1.718 117.516 115.700 0.164 0.000 2.374 340 S HA -0.207 4.265 4.470 0.003 0.000 0.227 340 S C 1.869 176.510 174.600 0.068 0.000 1.037 340 S CA 2.001 60.266 58.200 0.107 0.000 1.024 340 S CB -0.658 62.601 63.200 0.099 0.000 0.861 340 S HN 0.994 nan 8.310 nan 0.000 0.456 341 L N 2.155 123.414 121.223 0.059 0.000 2.081 341 L HA -0.095 4.247 4.340 0.003 0.000 0.212 341 L C 1.335 178.227 176.870 0.036 0.000 1.080 341 L CA 2.246 57.108 54.840 0.037 0.000 0.754 341 L CB -0.917 41.161 42.059 0.032 0.000 0.893 341 L HN 0.399 nan 8.230 nan 0.000 0.433 342 N N -1.065 117.661 118.700 0.043 0.000 2.314 342 N HA 0.007 4.749 4.740 0.003 0.000 0.200 342 N C 1.376 176.908 175.510 0.036 0.000 1.135 342 N CA 0.229 53.298 53.050 0.031 0.000 0.835 342 N CB 0.097 38.598 38.487 0.023 0.000 0.989 342 N HN 0.233 nan 8.380 nan 0.000 0.478 343 L N 1.668 122.918 121.223 0.045 0.000 2.030 343 L HA -0.310 4.032 4.340 0.003 0.000 0.222 343 L C 2.140 179.041 176.870 0.052 0.000 1.082 343 L CA 1.940 56.812 54.840 0.053 0.000 0.785 343 L CB -0.557 41.534 42.059 0.054 0.000 0.895 343 L HN 0.298 nan 8.230 nan 0.000 0.439 344 E N -1.231 118.996 120.200 0.044 0.000 2.051 344 E HA -0.228 4.124 4.350 0.003 0.000 0.192 344 E C 1.963 178.591 176.600 0.046 0.000 0.991 344 E CA 1.312 57.740 56.400 0.046 0.000 0.799 344 E CB -0.074 29.649 29.700 0.037 0.000 0.748 344 E HN 0.577 nan 8.360 nan 0.000 0.449 345 E N -0.019 120.201 120.200 0.033 0.000 2.152 345 E HA -0.104 4.248 4.350 0.003 0.000 0.192 345 E C 2.163 178.784 176.600 0.034 0.000 0.983 345 E CA 1.159 57.575 56.400 0.026 0.000 0.818 345 E CB -0.336 29.364 29.700 0.001 0.000 0.758 345 E HN 0.276 nan 8.360 nan 0.000 0.467 346 T N 2.036 116.611 114.554 0.034 0.000 2.708 346 T HA -0.093 4.259 4.350 0.003 0.000 0.266 346 T C 2.118 176.850 174.700 0.053 0.000 1.037 346 T CA 0.804 62.927 62.100 0.037 0.000 1.146 346 T CB -0.222 68.668 68.868 0.036 0.000 0.865 346 T HN 0.091 nan 8.240 nan 0.000 0.435 347 L N 0.757 122.024 121.223 0.072 0.000 2.046 347 L HA -0.122 4.220 4.340 0.003 0.000 0.208 347 L C 2.883 179.800 176.870 0.079 0.000 1.077 347 L CA 1.101 55.997 54.840 0.093 0.000 0.747 347 L CB -0.639 41.489 42.059 0.114 0.000 0.896 347 L HN 0.250 nan 8.230 nan 0.000 0.432 348 S N -0.829 114.923 115.700 0.088 0.000 2.368 348 S HA -0.187 4.285 4.470 0.003 0.000 0.225 348 S C 1.990 176.684 174.600 0.155 0.000 1.030 348 S CA 1.876 60.146 58.200 0.116 0.000 0.999 348 S CB -0.358 62.905 63.200 0.105 0.000 0.844 348 S HN 0.438 nan 8.310 nan 0.000 0.459 349 T N 2.885 117.523 114.554 0.139 0.000 2.746 349 T HA 0.010 4.362 4.350 0.003 0.000 0.267 349 T C 1.750 176.536 174.700 0.143 0.000 1.039 349 T CA 1.043 63.266 62.100 0.204 0.000 1.142 349 T CB -0.438 68.516 68.868 0.143 0.000 0.866 349 T HN 0.249 nan 8.240 nan 0.000 0.444 350 L N 0.644 121.881 121.223 0.022 0.000 2.056 350 L HA -0.064 4.278 4.340 0.003 0.000 0.207 350 L C 2.914 179.702 176.870 -0.137 0.000 1.078 350 L CA 1.087 55.866 54.840 -0.102 0.000 0.749 350 L CB -0.513 41.317 42.059 -0.381 0.000 0.901 350 L HN 0.164 nan 8.230 nan 0.000 0.433 351 E N -0.330 119.804 120.200 -0.109 0.000 2.051 351 E HA -0.266 4.086 4.350 0.003 0.000 0.192 351 E C 2.038 178.707 176.600 0.114 0.000 0.991 351 E CA 1.507 57.919 56.400 0.020 0.000 0.799 351 E CB -0.498 29.260 29.700 0.097 0.000 0.748 351 E HN 0.453 nan 8.360 nan 0.000 0.449 352 Y N 1.423 121.724 120.300 0.001 0.000 2.081 352 Y HA -0.283 4.268 4.550 0.003 0.000 0.280 352 Y C 2.360 178.214 175.900 -0.076 0.000 1.163 352 Y CA 2.101 60.164 58.100 -0.062 0.000 1.135 352 Y CB -0.405 37.970 38.460 -0.142 0.000 0.970 352 Y HN 0.035 nan 8.280 nan 0.000 0.498 353 A N -0.848 122.103 122.820 0.219 0.000 1.898 353 A HA -0.220 4.103 4.320 0.003 0.000 0.216 353 A C 2.292 180.037 177.584 0.269 0.000 1.181 353 A CA 1.679 53.840 52.037 0.206 0.000 0.620 353 A CB -1.297 17.822 19.000 0.198 0.000 0.819 353 A HN 0.729 nan 8.150 nan 0.000 0.442 354 H N 0.647 119.843 119.070 0.210 0.000 2.353 354 H HA -0.148 4.410 4.556 0.004 0.000 0.300 354 H C 2.343 177.647 175.328 -0.040 0.000 1.090 354 H CA 1.909 57.956 56.048 -0.001 0.000 1.327 354 H CB -0.059 29.590 29.762 -0.188 0.000 1.383 354 H HN 0.608 nan 8.280 nan 0.000 0.508 355 R N 0.726 121.234 120.500 0.013 0.000 2.148 355 R HA -0.002 4.340 4.340 0.003 0.000 0.227 355 R C 2.060 178.285 176.300 -0.125 0.000 1.103 355 R CA 1.063 57.123 56.100 -0.066 0.000 0.983 355 R CB -0.464 29.802 30.300 -0.058 0.000 0.874 355 R HN 0.210 nan 8.270 nan 0.000 0.451 356 A N 1.680 124.425 122.820 -0.125 0.000 2.168 356 A HA -0.031 4.291 4.320 0.003 0.000 0.215 356 A C 1.647 179.181 177.584 -0.084 0.000 1.152 356 A CA 0.785 52.757 52.037 -0.108 0.000 0.716 356 A CB -0.212 18.737 19.000 -0.086 0.000 0.794 356 A HN 0.402 nan 8.150 nan 0.000 0.465 357 K N -0.101 120.225 120.400 -0.123 0.000 2.442 357 K HA -0.099 4.223 4.320 0.003 0.000 0.198 357 K C 0.880 177.412 176.600 -0.113 0.000 1.042 357 K CA 1.382 57.591 56.287 -0.131 0.000 0.958 357 K CB -0.228 32.127 32.500 -0.242 0.000 0.766 357 K HN 0.621 nan 8.250 nan 0.000 0.474 358 N N 0.416 119.051 118.700 -0.108 0.000 2.412 358 N HA 0.082 4.824 4.740 0.003 0.000 0.184 358 N C -0.117 175.363 175.510 -0.051 0.000 1.101 358 N CA -0.011 52.993 53.050 -0.078 0.000 0.881 358 N CB 0.260 38.702 38.487 -0.074 0.000 0.969 358 N HN 0.045 nan 8.380 nan 0.000 0.459 359 I N 1.755 122.298 120.570 -0.044 0.000 2.533 359 I HA 0.029 4.201 4.170 0.003 0.000 0.284 359 I C -0.502 175.610 176.117 -0.009 0.000 1.109 359 I CA -0.234 61.053 61.300 -0.020 0.000 1.412 359 I CB 0.555 38.552 38.000 -0.005 0.000 1.396 359 I HN -0.076 nan 8.210 nan 0.000 0.543 360 L N 7.640 128.862 121.223 -0.001 0.000 2.295 360 L HA 0.381 4.723 4.340 0.003 0.000 0.285 360 L C 0.046 176.927 176.870 0.017 0.000 1.035 360 L CA -0.166 54.677 54.840 0.005 0.000 0.806 360 L CB 0.712 42.772 42.059 0.001 0.000 1.214 360 L HN 0.530 nan 8.230 nan 0.000 0.426 361 N N 1.657 120.369 118.700 0.021 0.000 2.483 361 N HA 0.474 5.216 4.740 0.003 0.000 0.285 361 N C -0.694 174.830 175.510 0.022 0.000 1.210 361 N CA -0.770 52.296 53.050 0.027 0.000 0.931 361 N CB 1.275 39.784 38.487 0.036 0.000 1.220 361 N HN 0.337 nan 8.380 nan 0.000 0.542 362 K N 0.520 120.931 120.400 0.018 0.000 2.800 362 K HA 0.363 4.686 4.320 0.003 0.000 0.185 362 K C -2.581 174.027 176.600 0.014 0.000 1.082 362 K CA -1.292 55.003 56.287 0.014 0.000 0.978 362 K CB 0.947 33.448 32.500 0.001 0.000 1.364 362 K HN 0.254 nan 8.250 nan 0.000 0.592 363 P HA -0.068 nan 4.420 nan 0.000 0.261 363 P C -0.790 176.526 177.300 0.025 0.000 1.183 363 P CA 0.395 63.543 63.100 0.081 0.000 0.761 363 P CB 0.515 32.328 31.700 0.189 0.000 0.785 364 E N 2.009 122.078 120.200 -0.219 0.000 2.406 364 E HA 0.402 4.754 4.350 0.003 0.000 0.297 364 E C -1.512 174.696 176.600 -0.654 0.000 0.917 364 E CA -0.458 55.695 56.400 -0.412 0.000 0.795 364 E CB 1.561 31.152 29.700 -0.182 0.000 1.285 364 E HN 0.105 nan 8.360 nan 0.000 0.400 365 V N 0.000 119.305 119.914 -1.016 0.000 2.409 365 V HA 0.000 4.122 4.120 0.003 0.000 0.244 365 V CA 0.000 61.959 62.300 -0.568 0.000 1.235 365 V CB 0.000 31.549 31.823 -0.457 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556