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 2gm1_1_E DATA FIRST_RESID 17 DATA SEQUENCE KNIQVVVRCR PFNLAERKAS AHSIVECDPV RKEVSVRTGX XXXXSSRKTY 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 XXXXXXXXXV KIGKLNLVDL DATA SEQUENCE AGSENIXXXX XXXXXXXXXX NINQSLLTLG RVITALVERT PHVPYRESKL DATA SEQUENCE TRILQDSLGG RTRTSIIATI SPASLNLEET LSTLEYAHRA KNILNKPEVN DATA SEQUENCE Q 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 0.000 176.591 176.600 -0.015 0.000 0.988 17 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 17 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 18 N N 0.874 119.564 118.700 -0.016 0.000 2.416 18 N HA 0.282 5.022 4.740 -0.000 0.000 0.246 18 N C 0.450 175.957 175.510 -0.005 0.000 1.260 18 N CA -0.428 52.613 53.050 -0.015 0.000 0.897 18 N CB 0.306 38.778 38.487 -0.025 0.000 1.110 18 N HN 0.669 nan 8.380 nan 0.000 0.439 19 I N 1.042 121.614 120.570 0.004 0.000 2.683 19 I HA -0.106 4.064 4.170 -0.000 0.000 0.286 19 I C 1.098 177.231 176.117 0.026 0.000 1.175 19 I CA 0.319 61.633 61.300 0.023 0.000 1.429 19 I CB 0.230 38.247 38.000 0.028 0.000 1.371 19 I HN 0.392 nan 8.210 nan 0.000 0.569 20 Q N 6.180 126.003 119.800 0.039 0.000 2.286 20 Q HA 0.372 4.712 4.340 -0.000 0.000 0.257 20 Q C -1.447 174.600 176.000 0.079 0.000 0.941 20 Q CA -0.410 55.423 55.803 0.051 0.000 0.912 20 Q CB 1.239 30.002 28.738 0.042 0.000 1.192 20 Q HN 0.501 nan 8.270 nan 0.000 0.410 21 V N 5.327 125.305 119.914 0.107 0.000 2.531 21 V HA 0.485 4.605 4.120 -0.000 0.000 0.301 21 V C -0.295 175.878 176.094 0.132 0.000 1.034 21 V CA -0.724 61.655 62.300 0.131 0.000 0.865 21 V CB 1.512 33.461 31.823 0.209 0.000 0.995 21 V HN 0.681 nan 8.190 nan 0.000 0.424 22 V N 3.163 123.107 119.914 0.050 0.000 3.001 22 V HA 0.885 5.005 4.120 -0.000 0.000 0.314 22 V C -0.751 175.265 176.094 -0.130 0.000 1.099 22 V CA -0.753 61.556 62.300 0.014 0.000 0.989 22 V CB 2.237 34.175 31.823 0.190 0.000 1.040 22 V HN 0.481 nan 8.190 nan 0.000 0.434 23 V N 3.250 123.049 119.914 -0.191 0.000 2.555 23 V HA 0.644 4.764 4.120 -0.000 0.000 0.302 23 V C -0.045 176.089 176.094 0.068 0.000 1.038 23 V CA -0.618 61.557 62.300 -0.209 0.000 0.887 23 V CB 1.690 33.246 31.823 -0.443 0.000 0.991 23 V HN 1.035 nan 8.190 nan 0.000 0.434 24 R N 3.056 123.604 120.500 0.080 0.000 2.409 24 R HA 0.550 4.889 4.340 -0.000 0.000 0.313 24 R C -1.109 175.234 176.300 0.072 0.000 0.953 24 R CA -0.315 55.871 56.100 0.143 0.000 0.849 24 R CB 1.270 31.638 30.300 0.113 0.000 1.171 24 R HN 0.798 nan 8.270 nan 0.000 0.458 25 C N 5.606 124.954 119.300 0.080 0.000 2.330 25 C HA 0.534 4.994 4.460 -0.000 0.000 0.344 25 C C 0.367 175.384 174.990 0.044 0.000 1.273 25 C CA -0.645 58.398 59.018 0.041 0.000 1.879 25 C CB 0.142 27.908 27.740 0.042 0.000 2.376 25 C HN 0.991 nan 8.230 nan 0.000 0.534 26 R N 5.513 126.017 120.500 0.005 0.000 2.549 26 R HA 0.760 5.099 4.340 -0.000 0.000 0.267 26 R C -2.805 173.489 176.300 -0.008 0.000 1.045 26 R CA -1.175 54.919 56.100 -0.010 0.000 1.115 26 R CB -0.134 30.133 30.300 -0.056 0.000 1.121 26 R HN 0.394 nan 8.270 nan 0.000 0.543 27 P HA 0.005 nan 4.420 nan 0.000 0.272 27 P C -0.783 176.553 177.300 0.059 0.000 1.240 27 P CA -0.277 62.859 63.100 0.060 0.000 0.791 27 P CB 0.253 31.980 31.700 0.045 0.000 0.978 28 F N 1.631 121.568 119.950 -0.023 0.000 2.629 28 F HA -0.007 4.520 4.527 -0.000 0.000 0.377 28 F C 1.511 177.290 175.800 -0.035 0.000 1.101 28 F CA 1.015 59.000 58.000 -0.025 0.000 1.301 28 F CB -0.029 38.962 39.000 -0.014 0.000 1.062 28 F HN 0.356 nan 8.300 nan 0.000 0.583 29 N N 2.649 121.383 118.700 0.057 0.000 2.530 29 N HA 0.218 4.958 4.740 -0.000 0.000 0.283 29 N C 0.271 175.839 175.510 0.097 0.000 1.238 29 N CA -0.643 52.433 53.050 0.043 0.000 0.971 29 N CB 0.285 38.752 38.487 -0.033 0.000 1.195 29 N HN 0.323 nan 8.380 nan 0.000 0.583 30 L N -0.153 121.102 121.223 0.052 0.000 2.109 30 L HA 0.157 4.497 4.340 -0.000 0.000 0.207 30 L C 2.365 179.266 176.870 0.053 0.000 1.086 30 L CA 1.674 56.547 54.840 0.055 0.000 0.760 30 L CB -1.898 40.177 42.059 0.027 0.000 0.910 30 L HN 0.841 nan 8.230 nan 0.000 0.437 31 A N -0.634 122.202 122.820 0.027 0.000 1.908 31 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 31 A C 2.235 179.842 177.584 0.038 0.000 1.181 31 A CA 1.872 53.919 52.037 0.018 0.000 0.627 31 A CB -0.464 18.530 19.000 -0.008 0.000 0.818 31 A HN 0.507 nan 8.150 nan 0.000 0.445 32 E N -0.896 119.334 120.200 0.050 0.000 2.106 32 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 32 E C 2.286 179.029 176.600 0.239 0.000 0.984 32 E CA 0.685 57.138 56.400 0.089 0.000 0.806 32 E CB -0.089 29.565 29.700 -0.076 0.000 0.750 32 E HN 0.330 nan 8.360 nan 0.000 0.458 33 R N 1.039 121.688 120.500 0.248 0.000 2.096 33 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 33 R C 1.934 178.290 176.300 0.092 0.000 1.127 33 R CA 1.036 57.231 56.100 0.158 0.000 0.968 33 R CB -0.294 30.063 30.300 0.094 0.000 0.861 33 R HN 0.148 nan 8.270 nan 0.000 0.440 34 K N 0.213 120.657 120.400 0.074 0.000 2.217 34 K HA 0.066 4.386 4.320 -0.000 0.000 0.202 34 K C 1.668 178.297 176.600 0.048 0.000 1.051 34 K CA 0.990 57.306 56.287 0.047 0.000 0.952 34 K CB 0.106 32.626 32.500 0.033 0.000 0.736 34 K HN 0.075 nan 8.250 nan 0.000 0.453 35 A N 0.575 123.432 122.820 0.061 0.000 2.238 35 A HA 0.052 4.372 4.320 -0.000 0.000 0.208 35 A C 0.570 178.199 177.584 0.075 0.000 1.177 35 A CA 0.225 52.296 52.037 0.056 0.000 0.804 35 A CB -0.098 18.929 19.000 0.045 0.000 0.823 35 A HN 0.145 nan 8.150 nan 0.000 0.482 36 S N -1.897 113.856 115.700 0.088 0.000 3.587 36 S HA -0.168 4.302 4.470 -0.000 0.000 0.337 36 S C 0.583 175.275 174.600 0.153 0.000 1.119 36 S CA 0.364 58.622 58.200 0.097 0.000 0.976 36 S CB -2.080 61.161 63.200 0.070 0.000 0.922 36 S HN 1.563 nan 8.310 nan 0.000 0.503 37 A N 1.585 124.525 122.820 0.200 0.000 2.332 37 A HA 0.588 4.908 4.320 -0.000 0.000 0.258 37 A C 0.401 178.190 177.584 0.342 0.000 1.087 37 A CA -0.151 52.030 52.037 0.241 0.000 0.802 37 A CB 0.257 19.369 19.000 0.187 0.000 1.042 37 A HN 0.710 nan 8.150 nan 0.000 0.489 38 H N -0.190 119.020 119.070 0.233 0.000 2.754 38 H HA 0.641 5.197 4.556 -0.000 0.000 0.352 38 H C -0.469 175.082 175.328 0.372 0.000 1.213 38 H CA -0.433 55.741 56.048 0.209 0.000 1.244 38 H CB 0.925 30.739 29.762 0.087 0.000 1.843 38 H HN 0.499 nan 8.280 nan 0.000 0.587 39 S N 0.243 116.141 115.700 0.331 0.000 2.499 39 S HA 0.281 4.751 4.470 -0.000 0.000 0.275 39 S C 1.112 175.805 174.600 0.154 0.000 1.257 39 S CA -0.700 57.694 58.200 0.324 0.000 1.050 39 S CB -0.622 62.761 63.200 0.305 0.000 0.937 39 S HN 0.601 nan 8.310 nan 0.000 0.490 40 I N 2.624 123.231 120.570 0.062 0.000 4.240 40 I HA 0.488 4.658 4.170 -0.000 0.000 0.331 40 I C -0.845 175.311 176.117 0.065 0.000 1.381 40 I CA -0.410 60.920 61.300 0.050 0.000 1.136 40 I CB 0.690 38.677 38.000 -0.022 0.000 1.137 40 I HN 0.253 nan 8.210 nan 0.000 0.411 41 V N 2.050 122.007 119.914 0.072 0.000 2.495 41 V HA 0.450 4.570 4.120 -0.000 0.000 0.298 41 V C -0.439 175.705 176.094 0.084 0.000 1.031 41 V CA -0.332 62.011 62.300 0.072 0.000 0.871 41 V CB 1.812 33.663 31.823 0.047 0.000 0.988 41 V HN 0.244 nan 8.190 nan 0.000 0.432 42 E N 2.867 123.117 120.200 0.084 0.000 2.199 42 E HA 0.468 4.818 4.350 -0.000 0.000 0.265 42 E C -1.437 175.211 176.600 0.080 0.000 0.882 42 E CA -0.508 55.939 56.400 0.078 0.000 0.759 42 E CB 2.006 31.748 29.700 0.070 0.000 1.148 42 E HN 0.628 nan 8.360 nan 0.000 0.412 43 C N 2.041 121.384 119.300 0.072 0.000 2.355 43 C HA 0.373 4.833 4.460 -0.000 0.000 0.332 43 C C -0.101 174.921 174.990 0.053 0.000 1.255 43 C CA -0.631 58.428 59.018 0.068 0.000 1.792 43 C CB 0.486 28.265 27.740 0.065 0.000 2.300 43 C HN 0.665 nan 8.230 nan 0.000 0.515 44 D N 3.113 123.541 120.400 0.048 0.000 2.408 44 D HA 0.305 4.945 4.640 -0.000 0.000 0.261 44 D C -1.821 174.484 176.300 0.009 0.000 1.190 44 D CA -1.714 52.305 54.000 0.031 0.000 0.910 44 D CB 1.420 42.241 40.800 0.035 0.000 1.097 44 D HN 0.155 nan 8.370 nan 0.000 0.522 45 P HA -0.117 nan 4.420 nan 0.000 0.218 45 P C 1.577 178.850 177.300 -0.045 0.000 1.148 45 P CA 0.485 63.548 63.100 -0.062 0.000 0.822 45 P CB 0.573 32.241 31.700 -0.053 0.000 0.784 46 V N -0.214 119.691 119.914 -0.015 0.000 2.379 46 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 46 V C 2.216 178.306 176.094 -0.006 0.000 1.044 46 V CA 1.716 64.010 62.300 -0.009 0.000 1.036 46 V CB -0.900 30.924 31.823 0.001 0.000 0.664 46 V HN 0.077 nan 8.190 nan 0.000 0.453 47 R N -0.329 120.172 120.500 0.002 0.000 2.300 47 R HA 0.144 4.484 4.340 -0.000 0.000 0.199 47 R C 0.394 176.702 176.300 0.014 0.000 0.920 47 R CA -0.061 56.043 56.100 0.007 0.000 1.046 47 R CB 0.078 30.385 30.300 0.012 0.000 0.984 47 R HN 0.429 nan 8.270 nan 0.000 0.493 48 K N 1.087 121.493 120.400 0.010 0.000 3.125 48 K HA -0.198 4.121 4.320 -0.000 0.000 0.268 48 K C -0.986 175.670 176.600 0.094 0.000 1.078 48 K CA 0.891 57.195 56.287 0.029 0.000 0.775 48 K CB -1.314 31.201 32.500 0.025 0.000 1.253 48 K HN 0.365 nan 8.250 nan 0.000 0.486 49 E N 0.234 120.489 120.200 0.091 0.000 2.256 49 E HA 0.554 4.904 4.350 -0.000 0.000 0.267 49 E C -1.129 175.570 176.600 0.165 0.000 0.892 49 E CA -1.004 55.476 56.400 0.133 0.000 0.775 49 E CB 2.907 32.651 29.700 0.073 0.000 1.207 49 E HN 0.051 nan 8.360 nan 0.000 0.420 50 V N 1.746 121.808 119.914 0.248 0.000 2.588 50 V HA 0.603 4.723 4.120 -0.000 0.000 0.304 50 V C -1.110 175.127 176.094 0.239 0.000 1.042 50 V CA -0.284 62.148 62.300 0.221 0.000 0.877 50 V CB 1.694 33.656 31.823 0.232 0.000 0.996 50 V HN 0.773 nan 8.190 nan 0.000 0.425 51 S N 5.716 121.513 115.700 0.162 0.000 2.513 51 S HA 0.871 5.341 4.470 -0.000 0.000 0.299 51 S C -1.074 173.605 174.600 0.132 0.000 1.087 51 S CA -0.686 57.597 58.200 0.139 0.000 1.012 51 S CB 1.808 65.053 63.200 0.075 0.000 1.044 51 S HN 0.935 nan 8.310 nan 0.000 0.485 52 V N 3.229 123.227 119.914 0.141 0.000 2.444 52 V HA 0.483 4.603 4.120 -0.000 0.000 0.294 52 V C 0.114 176.261 176.094 0.089 0.000 1.022 52 V CA -0.852 61.519 62.300 0.119 0.000 0.850 52 V CB 1.541 33.455 31.823 0.151 0.000 0.992 52 V HN 0.906 nan 8.190 nan 0.000 0.426 53 R N 2.452 122.999 120.500 0.078 0.000 2.351 53 R HA 0.208 4.548 4.340 -0.000 0.000 0.318 53 R C 1.038 177.382 176.300 0.073 0.000 1.055 53 R CA 0.314 56.460 56.100 0.076 0.000 0.968 53 R CB 0.725 31.083 30.300 0.097 0.000 0.974 53 R HN 0.930 nan 8.270 nan 0.000 0.439 54 T N -1.076 113.516 114.554 0.062 0.000 3.086 54 T HA 0.101 4.450 4.350 -0.000 0.000 0.250 54 T C 1.067 175.802 174.700 0.057 0.000 1.074 54 T CA -0.146 61.988 62.100 0.057 0.000 0.988 54 T CB 0.580 69.476 68.868 0.047 0.000 0.988 54 T HN 0.524 nan 8.240 nan 0.000 0.530 62 S N 0.168 115.882 115.700 0.023 0.000 2.714 62 S HA 0.537 5.007 4.470 -0.000 0.000 0.297 62 S C -1.888 172.726 174.600 0.023 0.000 0.993 62 S CA -0.688 57.522 58.200 0.017 0.000 0.844 62 S CB 1.457 64.667 63.200 0.017 0.000 1.043 62 S HN 0.797 nan 8.310 nan 0.000 0.457 63 R N 1.007 121.513 120.500 0.009 0.000 2.663 63 R HA 0.640 4.980 4.340 -0.000 0.000 0.267 63 R C -1.933 174.354 176.300 -0.022 0.000 1.038 63 R CA -1.232 54.875 56.100 0.013 0.000 0.886 63 R CB 1.368 31.680 30.300 0.021 0.000 1.249 63 R HN 0.397 nan 8.270 nan 0.000 0.463 64 K N 1.338 121.726 120.400 -0.020 0.000 2.221 64 K HA 0.428 4.748 4.320 -0.000 0.000 0.258 64 K C -0.966 175.548 176.600 -0.145 0.000 0.944 64 K CA -0.898 55.310 56.287 -0.132 0.000 0.823 64 K CB 2.531 34.949 32.500 -0.137 0.000 1.113 64 K HN 0.548 nan 8.250 nan 0.000 0.431 65 T N 2.216 116.597 114.554 -0.289 0.000 2.829 65 T HA 0.447 4.797 4.350 -0.000 0.000 0.280 65 T C -1.155 173.301 174.700 -0.407 0.000 0.999 65 T CA -0.594 61.396 62.100 -0.184 0.000 0.983 65 T CB 0.368 69.176 68.868 -0.100 0.000 0.968 65 T HN 0.282 nan 8.240 nan 0.000 0.446 66 Y N 0.579 120.827 120.300 -0.087 0.000 2.485 66 Y HA 0.553 5.103 4.550 -0.000 0.000 0.345 66 Y C 0.709 176.490 175.900 -0.200 0.000 0.998 66 Y CA -1.001 56.947 58.100 -0.254 0.000 1.059 66 Y CB 1.853 40.176 38.460 -0.229 0.000 1.234 66 Y HN 0.458 nan 8.280 nan 0.000 0.461 67 T N 3.715 118.173 114.554 -0.159 0.000 2.794 67 T HA 0.626 4.976 4.350 -0.000 0.000 0.280 67 T C -0.963 173.547 174.700 -0.316 0.000 0.987 67 T CA -0.482 61.559 62.100 -0.100 0.000 0.993 67 T CB 0.280 69.126 68.868 -0.035 0.000 0.939 67 T HN 0.328 nan 8.240 nan 0.000 0.449 68 F N 0.281 120.293 119.950 0.104 0.000 2.679 68 F HA 0.392 4.919 4.527 -0.000 0.000 0.341 68 F C 1.422 177.228 175.800 0.010 0.000 1.095 68 F CA -1.057 56.981 58.000 0.064 0.000 1.004 68 F CB 1.186 40.220 39.000 0.056 0.000 1.388 68 F HN 0.434 nan 8.300 nan 0.000 0.505 69 D N 0.282 120.813 120.400 0.220 0.000 2.144 69 D HA 0.002 4.641 4.640 -0.000 0.000 0.200 69 D C 0.181 176.505 176.300 0.041 0.000 0.978 69 D CA 1.755 55.812 54.000 0.094 0.000 0.833 69 D CB 0.266 41.112 40.800 0.077 0.000 0.961 69 D HN 0.263 nan 8.370 nan 0.000 0.470 70 M N -0.281 119.333 119.600 0.023 0.000 2.520 70 M HA 0.345 4.825 4.480 -0.000 0.000 0.283 70 M C -1.428 174.729 176.300 -0.237 0.000 1.237 70 M CA -0.688 54.509 55.300 -0.173 0.000 0.885 70 M CB 3.816 36.232 32.600 -0.306 0.000 1.727 70 M HN -0.436 nan 8.290 nan 0.000 0.468 71 V N 1.922 121.597 119.914 -0.398 0.000 2.577 71 V HA 0.586 4.706 4.120 -0.000 0.000 0.303 71 V C -1.529 174.282 176.094 -0.471 0.000 1.042 71 V CA -0.542 61.585 62.300 -0.289 0.000 0.872 71 V CB 1.986 33.773 31.823 -0.060 0.000 0.998 71 V HN 0.619 nan 8.190 nan 0.000 0.423 72 F N 2.438 122.400 119.950 0.019 0.000 2.467 72 F HA 0.759 5.286 4.527 -0.000 0.000 0.336 72 F C 0.942 176.760 175.800 0.030 0.000 1.123 72 F CA -0.433 57.583 58.000 0.027 0.000 0.964 72 F CB 1.836 40.852 39.000 0.026 0.000 1.136 72 F HN 0.599 nan 8.300 nan 0.000 0.447 73 G N 0.771 109.687 108.800 0.194 0.000 2.543 73 G HA2 0.442 4.402 3.960 -0.000 0.000 0.290 73 G HA3 0.442 4.402 3.960 -0.000 0.000 0.290 73 G C 0.830 175.809 174.900 0.131 0.000 1.310 73 G CA -0.243 44.936 45.100 0.132 0.000 1.025 73 G HN 0.824 nan 8.290 nan 0.000 0.502 74 A N -0.687 122.193 122.820 0.100 0.000 2.070 74 A HA 0.015 4.335 4.320 -0.000 0.000 0.220 74 A C 2.360 179.993 177.584 0.082 0.000 1.159 74 A CA 2.278 54.366 52.037 0.085 0.000 0.656 74 A CB -0.458 18.592 19.000 0.083 0.000 0.800 74 A HN 1.186 nan 8.150 nan 0.000 0.453 75 S N -1.330 114.423 115.700 0.088 0.000 2.556 75 S HA 0.099 4.569 4.470 -0.000 0.000 0.216 75 S C 0.511 175.166 174.600 0.092 0.000 0.970 75 S CA 0.225 58.473 58.200 0.080 0.000 0.912 75 S CB -0.667 62.575 63.200 0.071 0.000 0.790 75 S HN 0.274 nan 8.310 nan 0.000 0.504 76 T N 4.486 119.109 114.554 0.115 0.000 2.867 76 T HA 0.179 4.529 4.350 -0.000 0.000 0.297 76 T C 0.153 174.897 174.700 0.073 0.000 0.989 76 T CA 0.055 62.224 62.100 0.115 0.000 1.159 76 T CB 0.305 69.261 68.868 0.148 0.000 0.928 76 T HN 0.203 nan 8.240 nan 0.000 0.538 77 K N 3.151 123.581 120.400 0.050 0.000 2.090 77 K HA 0.241 4.561 4.320 -0.000 0.000 0.250 77 K C 1.558 178.147 176.600 -0.018 0.000 1.004 77 K CA -0.700 55.608 56.287 0.035 0.000 0.919 77 K CB 0.590 33.106 32.500 0.026 0.000 1.045 77 K HN 0.483 nan 8.250 nan 0.000 0.471 78 Q N 0.725 120.503 119.800 -0.037 0.000 2.096 78 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 78 Q C 1.854 177.808 176.000 -0.076 0.000 0.982 78 Q CA 1.376 57.106 55.803 -0.121 0.000 0.850 78 Q CB -0.173 28.446 28.738 -0.199 0.000 0.901 78 Q HN 0.608 nan 8.270 nan 0.000 0.422 79 I N 0.978 121.524 120.570 -0.040 0.000 2.546 79 I HA -0.224 3.946 4.170 -0.000 0.000 0.255 79 I C 1.046 177.194 176.117 0.052 0.000 1.163 79 I CA 0.864 62.176 61.300 0.019 0.000 1.457 79 I CB 0.069 38.071 38.000 0.002 0.000 1.092 79 I HN 0.037 nan 8.210 nan 0.000 0.434 80 D N 0.363 120.767 120.400 0.006 0.000 2.097 80 D HA -0.159 4.480 4.640 -0.000 0.000 0.195 80 D C 2.341 178.585 176.300 -0.093 0.000 0.989 80 D CA 1.308 55.312 54.000 0.007 0.000 0.827 80 D CB -0.345 40.475 40.800 0.033 0.000 0.966 80 D HN 0.246 nan 8.370 nan 0.000 0.456 81 V N 0.740 120.504 119.914 -0.251 0.000 2.343 81 V HA -0.271 3.848 4.120 -0.000 0.000 0.247 81 V C 2.247 178.248 176.094 -0.155 0.000 1.051 81 V CA 1.403 63.451 62.300 -0.420 0.000 1.036 81 V CB -0.652 30.934 31.823 -0.394 0.000 0.654 81 V HN 0.163 nan 8.190 nan 0.000 0.451 82 Y N 1.220 121.431 120.300 -0.148 0.000 2.145 82 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 82 Y C 2.708 178.585 175.900 -0.039 0.000 1.145 82 Y CA 1.808 59.858 58.100 -0.083 0.000 1.148 82 Y CB -0.232 38.188 38.460 -0.068 0.000 0.981 82 Y HN 0.086 nan 8.280 nan 0.000 0.507 83 R N -0.660 119.812 120.500 -0.048 0.000 2.066 83 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 83 R C 2.443 178.693 176.300 -0.083 0.000 1.131 83 R CA 1.723 57.772 56.100 -0.084 0.000 0.955 83 R CB -0.444 29.880 30.300 0.039 0.000 0.851 83 R HN 0.231 nan 8.270 nan 0.000 0.432 84 S N -0.173 115.528 115.700 0.003 0.000 2.387 84 S HA -0.046 4.424 4.470 -0.000 0.000 0.226 84 S C 1.954 176.588 174.600 0.058 0.000 1.026 84 S CA 1.006 59.259 58.200 0.088 0.000 0.972 84 S CB 0.191 63.569 63.200 0.297 0.000 0.814 84 S HN 0.071 nan 8.310 nan 0.000 0.477 85 V N 0.330 120.244 119.914 0.001 0.000 2.690 85 V HA 0.106 4.225 4.120 -0.000 0.000 0.240 85 V C 2.055 178.090 176.094 -0.098 0.000 1.078 85 V CA 0.663 62.962 62.300 -0.002 0.000 1.102 85 V CB -0.206 31.628 31.823 0.019 0.000 0.800 85 V HN 0.289 nan 8.190 nan 0.000 0.479 86 V N -1.307 118.472 119.914 -0.224 0.000 2.500 86 V HA -0.142 3.978 4.120 -0.000 0.000 0.243 86 V C 2.491 178.373 176.094 -0.354 0.000 1.039 86 V CA 1.462 63.592 62.300 -0.284 0.000 1.053 86 V CB -0.375 31.250 31.823 -0.331 0.000 0.695 86 V HN 0.571 nan 8.190 nan 0.000 0.463 87 C N 0.613 119.608 119.300 -0.508 0.000 2.398 87 C HA -0.105 4.354 4.460 -0.000 0.000 0.276 87 C C 0.622 175.510 174.990 -0.169 0.000 1.222 87 C CA 1.759 60.568 59.018 -0.348 0.000 1.746 87 C CB -1.796 25.772 27.740 -0.287 0.000 2.039 87 C HN 0.458 nan 8.230 nan 0.000 0.470 88 P HA -0.073 nan 4.420 nan 0.000 0.216 88 P C 1.453 178.703 177.300 -0.083 0.000 1.150 88 P CA 1.449 64.498 63.100 -0.085 0.000 0.837 88 P CB -0.204 31.456 31.700 -0.066 0.000 0.786 89 I N -1.552 118.963 120.570 -0.091 0.000 2.252 89 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 89 I C 2.167 178.250 176.117 -0.056 0.000 1.102 89 I CA 0.900 62.156 61.300 -0.073 0.000 1.385 89 I CB -0.538 37.424 38.000 -0.062 0.000 1.064 89 I HN -0.070 nan 8.210 nan 0.000 0.414 90 L N 0.851 122.034 121.223 -0.066 0.000 2.141 90 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 90 L C 1.860 178.712 176.870 -0.031 0.000 1.094 90 L CA 1.940 56.757 54.840 -0.038 0.000 0.763 90 L CB -0.769 41.272 42.059 -0.031 0.000 0.908 90 L HN 0.155 nan 8.230 nan 0.000 0.437 91 D N -0.372 120.005 120.400 -0.039 0.000 2.117 91 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 91 D C 2.072 178.377 176.300 0.008 0.000 0.987 91 D CA 1.159 55.146 54.000 -0.022 0.000 0.829 91 D CB 0.027 40.811 40.800 -0.028 0.000 0.961 91 D HN 0.462 nan 8.370 nan 0.000 0.460 92 E N 0.405 120.605 120.200 -0.001 0.000 2.077 92 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 92 E C 2.417 179.105 176.600 0.148 0.000 0.989 92 E CA 0.408 56.837 56.400 0.049 0.000 0.800 92 E CB -0.128 29.502 29.700 -0.117 0.000 0.746 92 E HN 0.150 nan 8.360 nan 0.000 0.452 93 V N 1.926 121.877 119.914 0.063 0.000 2.287 93 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 93 V C 2.385 178.496 176.094 0.027 0.000 1.053 93 V CA 1.536 63.866 62.300 0.051 0.000 1.027 93 V CB -0.422 31.407 31.823 0.010 0.000 0.646 93 V HN 0.239 nan 8.190 nan 0.000 0.447 94 I N -0.818 119.756 120.570 0.006 0.000 2.614 94 I HA -0.216 3.954 4.170 -0.000 0.000 0.258 94 I C 2.189 178.303 176.117 -0.005 0.000 1.189 94 I CA 1.336 62.623 61.300 -0.022 0.000 1.462 94 I CB -0.193 37.780 38.000 -0.045 0.000 1.092 94 I HN 0.308 nan 8.210 nan 0.000 0.442 95 M N -0.025 119.601 119.600 0.044 0.000 2.659 95 M HA 0.087 4.566 4.480 -0.000 0.000 0.243 95 M C 1.258 177.530 176.300 -0.046 0.000 1.111 95 M CA 0.813 56.138 55.300 0.040 0.000 1.070 95 M CB 0.110 32.799 32.600 0.148 0.000 1.525 95 M HN 0.439 nan 8.290 nan 0.000 0.517 96 G N -0.020 108.755 108.800 -0.041 0.000 2.131 96 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.201 96 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.201 96 G C -0.411 174.378 174.900 -0.185 0.000 1.000 96 G CA -0.603 44.420 45.100 -0.129 0.000 0.680 96 G HN 0.395 nan 8.290 nan 0.000 0.514 97 Y N 0.447 120.718 120.300 -0.049 0.000 2.374 97 Y HA 0.583 5.133 4.550 -0.000 0.000 0.322 97 Y C 0.839 176.709 175.900 -0.050 0.000 1.275 97 Y CA -0.801 57.273 58.100 -0.044 0.000 1.307 97 Y CB 0.808 39.247 38.460 -0.034 0.000 1.282 97 Y HN 0.084 nan 8.280 nan 0.000 0.509 98 N N 0.691 119.483 118.700 0.153 0.000 2.438 98 N HA 0.411 5.151 4.740 -0.000 0.000 0.282 98 N C -1.415 174.128 175.510 0.054 0.000 1.037 98 N CA -0.165 52.922 53.050 0.061 0.000 0.942 98 N CB 1.240 39.741 38.487 0.023 0.000 1.136 98 N HN 0.463 nan 8.380 nan 0.000 0.481 99 C N 0.449 119.757 119.300 0.014 0.000 2.802 99 C HA 0.687 5.147 4.460 -0.000 0.000 0.307 99 C C 0.001 174.968 174.990 -0.039 0.000 1.222 99 C CA -0.545 58.467 59.018 -0.010 0.000 1.580 99 C CB 1.936 29.666 27.740 -0.016 0.000 2.119 99 C HN 0.599 nan 8.230 nan 0.000 0.479 100 T N 2.453 116.974 114.554 -0.055 0.000 2.921 100 T HA 0.624 4.974 4.350 -0.000 0.000 0.297 100 T C -0.934 173.686 174.700 -0.133 0.000 1.013 100 T CA -0.179 61.834 62.100 -0.144 0.000 0.990 100 T CB 0.894 69.636 68.868 -0.211 0.000 1.023 100 T HN 0.470 nan 8.240 nan 0.000 0.447 101 I N 3.145 123.606 120.570 -0.181 0.000 2.436 101 I HA 0.481 4.651 4.170 -0.000 0.000 0.289 101 I C -0.972 175.041 176.117 -0.174 0.000 1.010 101 I CA -0.807 60.443 61.300 -0.083 0.000 1.098 101 I CB 1.379 39.367 38.000 -0.020 0.000 1.266 101 I HN 0.505 nan 8.210 nan 0.000 0.434 102 F N 4.177 124.162 119.950 0.059 0.000 2.399 102 F HA 0.659 5.185 4.527 -0.000 0.000 0.334 102 F C 0.614 176.465 175.800 0.085 0.000 1.097 102 F CA -0.576 57.473 58.000 0.082 0.000 1.076 102 F CB 1.587 40.647 39.000 0.100 0.000 1.162 102 F HN 0.408 nan 8.300 nan 0.000 0.495 103 A N 3.473 126.455 122.820 0.269 0.000 2.288 103 A HA 0.610 4.930 4.320 -0.000 0.000 0.320 103 A C -1.907 175.822 177.584 0.241 0.000 1.217 103 A CA -0.496 51.659 52.037 0.197 0.000 0.840 103 A CB 0.322 19.383 19.000 0.102 0.000 1.179 103 A HN 0.729 nan 8.150 nan 0.000 0.504 104 Y N 1.646 121.989 120.300 0.071 0.000 2.442 104 Y HA 0.636 5.185 4.550 -0.000 0.000 0.344 104 Y C 0.194 176.089 175.900 -0.008 0.000 0.976 104 Y CA 0.403 58.522 58.100 0.031 0.000 1.040 104 Y CB 1.952 40.419 38.460 0.011 0.000 1.228 104 Y HN 1.375 nan 8.280 nan 0.000 0.451 105 G N 4.171 112.690 108.800 -0.468 0.000 2.337 105 G HA2 0.100 4.060 3.960 -0.000 0.000 0.298 105 G HA3 0.100 4.060 3.960 -0.000 0.000 0.298 105 G C -1.954 172.771 174.900 -0.291 0.000 1.335 105 G CA -1.156 43.778 45.100 -0.278 0.000 0.875 105 G HN 0.773 nan 8.290 nan 0.000 0.579 106 Q N -0.038 119.654 119.800 -0.181 0.000 2.392 106 Q HA 0.426 4.766 4.340 -0.000 0.000 0.262 106 Q C 0.336 176.258 176.000 -0.131 0.000 1.003 106 Q CA 0.137 55.847 55.803 -0.155 0.000 0.888 106 Q CB 0.331 29.004 28.738 -0.110 0.000 1.260 106 Q HN 0.529 nan 8.270 nan 0.000 0.435 107 T N 2.806 117.286 114.554 -0.124 0.000 2.905 107 T HA 0.211 4.561 4.350 -0.000 0.000 0.299 107 T C 0.921 175.572 174.700 -0.083 0.000 1.024 107 T CA 1.094 63.135 62.100 -0.100 0.000 1.151 107 T CB 0.120 68.934 68.868 -0.090 0.000 0.987 107 T HN 0.960 nan 8.240 nan 0.000 0.535 108 G N 2.555 111.313 108.800 -0.070 0.000 2.176 108 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.253 108 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.253 108 G C 0.926 175.782 174.900 -0.074 0.000 0.979 108 G CA 0.673 45.732 45.100 -0.068 0.000 0.641 108 G HN 0.987 nan 8.290 nan 0.000 0.530 109 T N -2.280 112.234 114.554 -0.068 0.000 3.081 109 T HA 0.469 4.819 4.350 -0.000 0.000 0.250 109 T C 1.992 176.676 174.700 -0.026 0.000 1.100 109 T CA 1.513 63.576 62.100 -0.061 0.000 1.038 109 T CB 0.602 69.433 68.868 -0.062 0.000 0.962 109 T HN 2.140 nan 8.240 nan 0.000 0.516 110 G N 1.239 110.039 108.800 0.000 0.000 2.151 110 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.140 110 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.140 110 G C 0.672 175.633 174.900 0.101 0.000 1.020 110 G CA 0.078 45.225 45.100 0.079 0.000 0.688 110 G HN 0.443 nan 8.290 nan 0.000 0.500 111 K N -0.211 120.214 120.400 0.042 0.000 2.009 111 K HA -0.073 4.247 4.320 -0.000 0.000 0.210 111 K C 2.483 179.104 176.600 0.036 0.000 1.049 111 K CA 1.979 58.285 56.287 0.033 0.000 0.929 111 K CB -0.247 32.254 32.500 0.001 0.000 0.714 111 K HN 0.291 nan 8.250 nan 0.000 0.440 112 T N 0.858 115.436 114.554 0.039 0.000 2.857 112 T HA -0.086 4.263 4.350 -0.000 0.000 0.266 112 T C 1.433 176.164 174.700 0.051 0.000 1.048 112 T CA 0.729 62.845 62.100 0.026 0.000 1.139 112 T CB -0.258 68.621 68.868 0.019 0.000 0.874 112 T HN 0.172 nan 8.240 nan 0.000 0.455 113 F N 2.331 122.254 119.950 -0.043 0.000 2.126 113 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 113 F C 2.323 178.096 175.800 -0.046 0.000 1.096 113 F CA 1.306 59.280 58.000 -0.043 0.000 1.255 113 F CB -0.790 38.187 39.000 -0.037 0.000 0.997 113 F HN 0.051 nan 8.300 nan 0.000 0.479 114 T N 0.819 115.332 114.554 -0.068 0.000 2.737 114 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 114 T C 2.049 176.646 174.700 -0.172 0.000 1.038 114 T CA 1.565 63.567 62.100 -0.163 0.000 1.144 114 T CB -0.148 68.700 68.868 -0.033 0.000 0.866 114 T HN 0.150 nan 8.240 nan 0.000 0.434 115 M N 0.841 120.377 119.600 -0.108 0.000 2.200 115 M HA 0.063 4.543 4.480 -0.000 0.000 0.265 115 M C 1.849 178.052 176.300 -0.160 0.000 1.066 115 M CA 1.557 56.793 55.300 -0.107 0.000 1.127 115 M CB -0.636 31.923 32.600 -0.068 0.000 1.379 115 M HN 0.387 nan 8.290 nan 0.000 0.420 116 E N -1.274 118.824 120.200 -0.171 0.000 2.354 116 E HA 0.351 4.701 4.350 -0.000 0.000 0.203 116 E C 1.034 177.513 176.600 -0.201 0.000 0.841 116 E CA 0.373 56.661 56.400 -0.186 0.000 1.046 116 E CB 0.547 30.157 29.700 -0.149 0.000 1.040 116 E HN 0.432 nan 8.360 nan 0.000 0.504 117 G N 1.469 110.124 108.800 -0.241 0.000 2.632 117 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.224 117 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.224 117 G C -0.577 174.284 174.900 -0.063 0.000 1.341 117 G CA -0.083 44.828 45.100 -0.316 0.000 0.880 117 G HN 0.190 nan 8.290 nan 0.000 0.566 118 E N -1.143 119.057 120.200 0.000 0.000 2.449 118 E HA 0.546 4.896 4.350 -0.000 0.000 0.278 118 E C -0.194 176.451 176.600 0.075 0.000 0.992 118 E CA -1.014 55.434 56.400 0.080 0.000 0.807 118 E CB 1.865 31.670 29.700 0.175 0.000 1.350 118 E HN 0.609 nan 8.360 nan 0.000 0.462 119 R N 0.714 121.269 120.500 0.092 0.000 2.297 119 R HA 0.321 4.661 4.340 -0.000 0.000 0.308 119 R C -0.807 175.567 176.300 0.122 0.000 1.029 119 R CA -0.196 55.973 56.100 0.115 0.000 0.929 119 R CB 0.873 31.247 30.300 0.122 0.000 1.046 119 R HN 0.416 nan 8.270 nan 0.000 0.461 120 S N 6.646 122.437 115.700 0.151 0.000 2.525 120 S HA 0.050 4.520 4.470 -0.000 0.000 0.285 120 S C -1.454 173.234 174.600 0.148 0.000 1.283 120 S CA -1.197 57.106 58.200 0.173 0.000 1.072 120 S CB 1.122 64.497 63.200 0.292 0.000 0.867 120 S HN 0.619 nan 8.310 nan 0.000 0.492 121 P HA -0.038 nan 4.420 nan 0.000 0.199 121 P C 0.293 177.628 177.300 0.058 0.000 1.169 121 P CA 0.808 63.952 63.100 0.073 0.000 0.900 121 P CB -0.010 31.723 31.700 0.056 0.000 0.733 122 N N 1.152 119.879 118.700 0.045 0.000 2.530 122 N HA 0.040 4.780 4.740 -0.000 0.000 0.216 122 N C 0.375 175.889 175.510 0.006 0.000 1.315 122 N CA 0.643 53.706 53.050 0.023 0.000 0.858 122 N CB -0.081 38.416 38.487 0.018 0.000 1.138 122 N HN 0.481 nan 8.380 nan 0.000 0.473 123 E N -0.354 119.853 120.200 0.011 0.000 2.445 123 E HA 0.491 4.841 4.350 -0.000 0.000 0.273 123 E C -0.575 175.994 176.600 -0.052 0.000 0.961 123 E CA -0.636 55.734 56.400 -0.050 0.000 0.807 123 E CB 1.089 30.741 29.700 -0.081 0.000 1.362 123 E HN 0.154 nan 8.360 nan 0.000 0.453 124 E N 0.966 121.076 120.200 -0.149 0.000 2.165 124 E HA 0.518 4.868 4.350 -0.000 0.000 0.266 124 E C -1.747 174.678 176.600 -0.292 0.000 0.889 124 E CA -0.503 55.826 56.400 -0.119 0.000 0.756 124 E CB 0.984 30.625 29.700 -0.098 0.000 1.131 124 E HN 0.363 nan 8.360 nan 0.000 0.411 125 Y N 0.291 120.586 120.300 -0.007 0.000 2.509 125 Y HA 0.527 5.077 4.550 -0.000 0.000 0.341 125 Y C 1.435 177.313 175.900 -0.037 0.000 1.038 125 Y CA -0.671 57.411 58.100 -0.030 0.000 1.089 125 Y CB 2.506 40.951 38.460 -0.025 0.000 1.241 125 Y HN 0.651 nan 8.280 nan 0.000 0.468 126 T N -1.149 113.444 114.554 0.064 0.000 2.855 126 T HA -0.078 4.272 4.350 -0.000 0.000 0.314 126 T C 1.153 175.841 174.700 -0.020 0.000 1.077 126 T CA -0.571 61.499 62.100 -0.051 0.000 1.095 126 T CB 0.503 69.244 68.868 -0.211 0.000 0.987 126 T HN 0.936 nan 8.240 nan 0.000 0.546 127 W N 1.323 122.592 121.300 -0.051 0.000 2.392 127 W HA -0.062 4.598 4.660 -0.000 0.000 0.279 127 W C 0.799 177.255 176.519 -0.105 0.000 1.225 127 W CA 0.896 58.224 57.345 -0.029 0.000 1.233 127 W CB -0.915 28.579 29.460 0.057 0.000 1.122 127 W HN 0.668 nan 8.180 nan 0.000 0.561 128 E N 1.363 121.027 120.200 -0.892 0.000 2.333 128 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 128 E C 1.729 177.985 176.600 -0.573 0.000 1.007 128 E CA 2.044 57.794 56.400 -1.083 0.000 0.845 128 E CB -0.291 28.606 29.700 -1.337 0.000 0.766 128 E HN 0.718 nan 8.360 nan 0.000 0.507 129 E N -0.295 119.711 120.200 -0.324 0.000 2.641 129 E HA 0.047 4.397 4.350 -0.000 0.000 0.224 129 E C -0.193 176.258 176.600 -0.249 0.000 0.951 129 E CA -0.259 56.012 56.400 -0.215 0.000 1.102 129 E CB 0.259 29.897 29.700 -0.104 0.000 1.091 129 E HN -0.079 nan 8.360 nan 0.000 0.507 130 D N 3.287 123.556 120.400 -0.218 0.000 2.371 130 D HA 0.033 4.673 4.640 -0.000 0.000 0.256 130 D C -1.195 174.880 176.300 -0.375 0.000 1.193 130 D CA -1.930 51.844 54.000 -0.378 0.000 0.881 130 D CB 1.628 42.389 40.800 -0.065 0.000 1.143 130 D HN -0.002 nan 8.370 nan 0.000 0.473 131 P HA -0.085 nan 4.420 nan 0.000 0.225 131 P C 1.360 178.558 177.300 -0.170 0.000 1.148 131 P CA 0.656 63.579 63.100 -0.295 0.000 0.779 131 P CB 0.342 31.871 31.700 -0.285 0.000 0.780 132 L N -1.487 119.655 121.223 -0.136 0.000 2.567 132 L HA 0.217 4.557 4.340 -0.000 0.000 0.225 132 L C 1.245 178.018 176.870 -0.161 0.000 1.119 132 L CA -0.422 54.382 54.840 -0.060 0.000 0.871 132 L CB -0.572 41.534 42.059 0.078 0.000 1.036 132 L HN -0.142 nan 8.230 nan 0.000 0.459 133 A N 0.630 123.366 122.820 -0.140 0.000 2.531 133 A HA 0.402 4.722 4.320 -0.000 0.000 0.236 133 A C 0.828 178.272 177.584 -0.233 0.000 1.062 133 A CA 0.632 52.588 52.037 -0.136 0.000 0.760 133 A CB 0.039 19.003 19.000 -0.059 0.000 0.995 133 A HN 0.294 nan 8.150 nan 0.000 0.501 134 G N 0.137 108.787 108.800 -0.249 0.000 2.641 134 G HA2 0.431 4.391 3.960 -0.000 0.000 0.239 134 G HA3 0.431 4.391 3.960 -0.000 0.000 0.239 134 G C 0.960 175.755 174.900 -0.175 0.000 1.402 134 G CA -0.249 44.685 45.100 -0.276 0.000 1.046 134 G HN 0.624 nan 8.290 nan 0.000 0.565 135 I N -0.271 120.225 120.570 -0.123 0.000 2.226 135 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 135 I C 2.630 178.727 176.117 -0.033 0.000 1.100 135 I CA 1.014 62.308 61.300 -0.010 0.000 1.374 135 I CB -0.180 37.825 38.000 0.008 0.000 1.057 135 I HN 0.325 nan 8.210 nan 0.000 0.413 136 I N 0.946 121.437 120.570 -0.130 0.000 2.133 136 I HA -0.171 3.999 4.170 -0.000 0.000 0.238 136 I C -0.281 175.759 176.117 -0.128 0.000 1.074 136 I CA 1.443 62.620 61.300 -0.206 0.000 1.342 136 I CB -1.690 36.033 38.000 -0.463 0.000 1.053 136 I HN 0.152 nan 8.210 nan 0.000 0.404 137 P HA -0.186 nan 4.420 nan 0.000 0.215 137 P C 1.460 178.876 177.300 0.192 0.000 1.157 137 P CA 1.709 64.834 63.100 0.042 0.000 0.868 137 P CB -0.223 31.510 31.700 0.055 0.000 0.788 138 R N -0.684 119.801 120.500 -0.024 0.000 2.083 138 R HA -0.071 4.268 4.340 -0.000 0.000 0.237 138 R C 2.523 178.758 176.300 -0.108 0.000 1.137 138 R CA 2.043 58.006 56.100 -0.230 0.000 0.951 138 R CB -1.372 28.447 30.300 -0.802 0.000 0.851 138 R HN 0.215 nan 8.270 nan 0.000 0.434 139 T N 1.560 116.133 114.554 0.032 0.000 2.746 139 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 139 T C 1.884 176.683 174.700 0.164 0.000 1.039 139 T CA 1.044 63.264 62.100 0.199 0.000 1.142 139 T CB -0.120 68.870 68.868 0.204 0.000 0.866 139 T HN 0.118 nan 8.240 nan 0.000 0.444 140 L N 0.077 121.416 121.223 0.192 0.000 2.056 140 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 140 L C 2.642 179.746 176.870 0.389 0.000 1.078 140 L CA 1.478 56.475 54.840 0.262 0.000 0.749 140 L CB -0.718 41.527 42.059 0.310 0.000 0.901 140 L HN 0.453 nan 8.230 nan 0.000 0.433 141 H N 0.008 119.284 119.070 0.343 0.000 2.319 141 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 141 H C 2.147 177.591 175.328 0.193 0.000 1.092 141 H CA 1.606 57.830 56.048 0.293 0.000 1.302 141 H CB 0.379 30.204 29.762 0.104 0.000 1.373 141 H HN 0.323 nan 8.280 nan 0.000 0.497 142 Q N 0.567 120.392 119.800 0.042 0.000 2.230 142 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 142 Q C 2.703 178.665 176.000 -0.064 0.000 0.963 142 Q CA 0.572 56.354 55.803 -0.035 0.000 0.866 142 Q CB -0.083 28.726 28.738 0.119 0.000 0.931 142 Q HN 0.613 nan 8.270 nan 0.000 0.452 143 I N -0.172 120.357 120.570 -0.069 0.000 2.179 143 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 143 I C 1.810 177.729 176.117 -0.331 0.000 1.088 143 I CA 1.214 62.376 61.300 -0.230 0.000 1.357 143 I CB -0.318 37.496 38.000 -0.310 0.000 1.051 143 I HN 0.062 nan 8.210 nan 0.000 0.409 144 F N 0.926 120.850 119.950 -0.042 0.000 2.146 144 F HA -0.208 4.318 4.527 -0.000 0.000 0.298 144 F C 2.588 178.339 175.800 -0.081 0.000 1.096 144 F CA 1.700 59.714 58.000 0.024 0.000 1.275 144 F CB -0.652 38.429 39.000 0.136 0.000 1.008 144 F HN 0.079 nan 8.300 nan 0.000 0.480 145 E N 0.596 120.795 120.200 -0.002 0.000 2.031 145 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 145 E C 2.095 178.648 176.600 -0.078 0.000 0.994 145 E CA 1.641 57.987 56.400 -0.089 0.000 0.800 145 E CB -0.038 29.515 29.700 -0.245 0.000 0.752 145 E HN 0.279 nan 8.360 nan 0.000 0.447 146 K N -0.028 120.303 120.400 -0.115 0.000 2.025 146 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 146 K C 2.221 178.723 176.600 -0.164 0.000 1.049 146 K CA 1.339 57.557 56.287 -0.115 0.000 0.933 146 K CB -0.121 32.312 32.500 -0.113 0.000 0.714 146 K HN 0.207 nan 8.250 nan 0.000 0.438 147 L N 0.584 121.612 121.223 -0.324 0.000 2.313 147 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 147 L C 2.169 178.896 176.870 -0.239 0.000 1.119 147 L CA 0.819 55.365 54.840 -0.490 0.000 0.809 147 L CB -0.434 40.873 42.059 -1.253 0.000 0.933 147 L HN 0.231 nan 8.230 nan 0.000 0.449 148 T N -0.886 113.637 114.554 -0.052 0.000 2.770 148 T HA -0.141 4.209 4.350 -0.000 0.000 0.263 148 T C 1.372 176.120 174.700 0.080 0.000 1.039 148 T CA 1.300 63.497 62.100 0.162 0.000 1.142 148 T CB -0.134 68.852 68.868 0.197 0.000 0.868 148 T HN 0.279 nan 8.240 nan 0.000 0.435 149 D N 1.165 121.580 120.400 0.025 0.000 2.219 149 D HA -0.036 4.604 4.640 -0.000 0.000 0.205 149 D C 1.974 178.281 176.300 0.011 0.000 0.970 149 D CA 0.638 54.648 54.000 0.016 0.000 0.851 149 D CB -0.465 40.335 40.800 -0.001 0.000 0.943 149 D HN 0.162 nan 8.370 nan 0.000 0.488 150 N N -0.297 118.399 118.700 -0.007 0.000 2.381 150 N HA -0.049 4.691 4.740 -0.000 0.000 0.182 150 N C 1.390 176.912 175.510 0.021 0.000 1.025 150 N CA 1.387 54.432 53.050 -0.008 0.000 0.888 150 N CB 0.246 38.708 38.487 -0.042 0.000 0.965 150 N HN 0.318 nan 8.380 nan 0.000 0.438 151 G N -2.206 106.623 108.800 0.049 0.000 2.192 151 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.193 151 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.193 151 G C 0.407 175.370 174.900 0.107 0.000 0.999 151 G CA 0.309 45.449 45.100 0.066 0.000 0.659 151 G HN 0.410 nan 8.290 nan 0.000 0.503 152 T N -0.987 113.653 114.554 0.144 0.000 0.635 152 T HA -0.057 4.293 4.350 -0.000 0.000 0.774 152 T C 0.314 175.198 174.700 0.306 0.000 0.992 152 T CA 1.828 64.121 62.100 0.322 0.000 4.076 152 T CB -0.950 68.106 68.868 0.313 0.000 2.303 152 T HN 2.128 nan 8.240 nan 0.000 0.398 153 E N 0.770 121.149 120.200 0.298 0.000 2.346 153 E HA -0.014 4.336 4.350 -0.000 0.000 0.200 153 E C -0.843 175.913 176.600 0.259 0.000 1.331 153 E CA 1.283 57.789 56.400 0.177 0.000 0.668 153 E CB -1.671 28.102 29.700 0.121 0.000 1.157 153 E HN 0.970 nan 8.360 nan 0.000 0.393 154 F N -0.907 119.078 119.950 0.058 0.000 2.631 154 F HA 0.835 5.362 4.527 -0.000 0.000 0.308 154 F C -0.380 175.463 175.800 0.072 0.000 1.097 154 F CA -0.292 57.742 58.000 0.058 0.000 0.952 154 F CB 1.441 40.460 39.000 0.032 0.000 1.307 154 F HN 0.050 nan 8.300 nan 0.000 0.450 155 S N 1.124 116.873 115.700 0.083 0.000 2.570 155 S HA 0.895 5.365 4.470 -0.000 0.000 0.286 155 S C -1.686 172.999 174.600 0.141 0.000 1.099 155 S CA -0.777 57.417 58.200 -0.009 0.000 0.913 155 S CB 1.785 64.955 63.200 -0.049 0.000 1.085 155 S HN 0.834 nan 8.310 nan 0.000 0.480 156 V N 2.468 122.439 119.914 0.094 0.000 2.588 156 V HA 0.648 4.768 4.120 -0.000 0.000 0.304 156 V C -0.493 175.625 176.094 0.040 0.000 1.042 156 V CA -0.720 61.630 62.300 0.083 0.000 0.877 156 V CB 1.602 33.439 31.823 0.024 0.000 0.996 156 V HN 1.067 nan 8.190 nan 0.000 0.425 157 K N 3.621 124.036 120.400 0.025 0.000 2.435 157 K HA 0.929 5.249 4.320 -0.000 0.000 0.251 157 K C -1.209 175.356 176.600 -0.058 0.000 0.954 157 K CA -0.863 55.414 56.287 -0.016 0.000 0.820 157 K CB 2.745 35.226 32.500 -0.032 0.000 1.292 157 K HN 0.514 nan 8.250 nan 0.000 0.436 158 V N -1.898 117.959 119.914 -0.094 0.000 2.962 158 V HA 0.798 4.918 4.120 -0.000 0.000 0.313 158 V C -0.703 175.240 176.094 -0.252 0.000 1.099 158 V CA -0.576 61.576 62.300 -0.246 0.000 0.971 158 V CB 1.485 33.202 31.823 -0.176 0.000 1.028 158 V HN 1.062 nan 8.190 nan 0.000 0.430 159 S N 3.206 118.667 115.700 -0.399 0.000 2.588 159 S HA 0.891 5.361 4.470 -0.000 0.000 0.275 159 S C -1.311 173.115 174.600 -0.289 0.000 1.130 159 S CA -0.777 57.274 58.200 -0.248 0.000 0.855 159 S CB 1.917 65.022 63.200 -0.158 0.000 1.116 159 S HN 1.720 nan 8.310 nan 0.000 0.472 160 L N 2.270 123.445 121.223 -0.080 0.000 2.446 160 L HA 0.715 5.055 4.340 -0.000 0.000 0.268 160 L C -1.547 175.363 176.870 0.067 0.000 0.975 160 L CA -0.682 54.183 54.840 0.043 0.000 0.848 160 L CB 1.387 43.546 42.059 0.167 0.000 1.225 160 L HN 0.907 nan 8.230 nan 0.000 0.410 161 L N 2.013 123.279 121.223 0.071 0.000 2.334 161 L HA 0.807 5.147 4.340 -0.000 0.000 0.276 161 L C -0.737 176.228 176.870 0.159 0.000 1.014 161 L CA -0.066 54.838 54.840 0.107 0.000 0.815 161 L CB 1.829 43.926 42.059 0.063 0.000 1.268 161 L HN 0.563 nan 8.230 nan 0.000 0.428 162 E N 3.945 124.289 120.200 0.240 0.000 2.212 162 E HA 0.574 4.924 4.350 -0.000 0.000 0.268 162 E C -1.147 175.678 176.600 0.374 0.000 0.902 162 E CA -0.578 55.989 56.400 0.279 0.000 0.779 162 E CB 2.885 32.772 29.700 0.312 0.000 1.172 162 E HN 0.619 nan 8.360 nan 0.000 0.409 163 I N 2.450 123.212 120.570 0.321 0.000 2.389 163 I HA 0.300 4.470 4.170 -0.000 0.000 0.288 163 I C -1.163 175.188 176.117 0.390 0.000 0.999 163 I CA -0.883 60.626 61.300 0.349 0.000 1.129 163 I CB 1.012 39.163 38.000 0.252 0.000 1.288 163 I HN 0.480 nan 8.210 nan 0.000 0.444 164 Y N 6.906 127.415 120.300 0.348 0.000 2.354 164 Y HA 0.295 4.845 4.550 -0.000 0.000 0.330 164 Y C 0.460 176.514 175.900 0.257 0.000 1.011 164 Y CA -0.754 57.490 58.100 0.240 0.000 1.099 164 Y CB 1.062 39.672 38.460 0.252 0.000 1.179 164 Y HN 0.698 nan 8.280 nan 0.000 0.442 165 N N 4.016 122.506 118.700 -0.350 0.000 2.727 165 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 165 N C -0.421 175.089 175.510 -0.000 0.000 1.048 165 N CA 1.679 54.589 53.050 -0.233 0.000 0.714 165 N CB -0.708 37.614 38.487 -0.276 0.000 0.959 165 N HN 0.833 nan 8.380 nan 0.000 0.544 166 E N -2.123 118.105 120.200 0.045 0.000 2.791 166 E HA -0.244 4.106 4.350 -0.000 0.000 0.271 166 E C -0.846 175.785 176.600 0.053 0.000 1.044 166 E CA 1.394 57.825 56.400 0.052 0.000 0.814 166 E CB -1.455 28.259 29.700 0.024 0.000 1.400 166 E HN 0.816 nan 8.360 nan 0.000 0.423 167 E N -0.018 120.244 120.200 0.104 0.000 2.212 167 E HA 0.464 4.814 4.350 -0.000 0.000 0.268 167 E C -0.130 176.373 176.600 -0.161 0.000 0.902 167 E CA -1.141 55.229 56.400 -0.050 0.000 0.779 167 E CB 1.448 31.115 29.700 -0.054 0.000 1.172 167 E HN -0.140 nan 8.360 nan 0.000 0.409 168 L N 2.613 123.639 121.223 -0.330 0.000 2.292 168 L HA 0.407 4.747 4.340 -0.000 0.000 0.284 168 L C -0.709 175.856 176.870 -0.508 0.000 1.065 168 L CA 0.054 54.755 54.840 -0.230 0.000 0.806 168 L CB -0.116 41.874 42.059 -0.115 0.000 1.175 168 L HN 0.438 nan 8.230 nan 0.000 0.431 169 F N 0.894 120.903 119.950 0.099 0.000 2.540 169 F HA 0.363 4.890 4.527 -0.000 0.000 0.317 169 F C 0.155 175.994 175.800 0.065 0.000 1.104 169 F CA -1.049 57.001 58.000 0.083 0.000 0.913 169 F CB 1.660 40.725 39.000 0.108 0.000 1.170 169 F HN 0.339 nan 8.300 nan 0.000 0.450 170 D N 3.012 123.531 120.400 0.197 0.000 2.313 170 D HA 0.211 4.851 4.640 -0.000 0.000 0.239 170 D C 0.318 176.691 176.300 0.121 0.000 1.142 170 D CA -0.068 54.005 54.000 0.121 0.000 0.847 170 D CB 1.189 42.029 40.800 0.066 0.000 1.082 170 D HN 0.394 nan 8.370 nan 0.000 0.480 171 L N 3.783 125.072 121.223 0.110 0.000 2.567 171 L HA 0.048 4.388 4.340 -0.000 0.000 0.225 171 L C 1.497 178.397 176.870 0.051 0.000 1.119 171 L CA 0.257 55.146 54.840 0.082 0.000 0.871 171 L CB -0.090 42.027 42.059 0.096 0.000 1.036 171 L HN 0.454 nan 8.230 nan 0.000 0.459 172 L N -0.671 120.581 121.223 0.048 0.000 2.556 172 L HA 0.177 4.517 4.340 -0.000 0.000 0.226 172 L C 0.974 177.858 176.870 0.022 0.000 1.089 172 L CA 0.313 55.173 54.840 0.033 0.000 0.864 172 L CB -0.340 41.736 42.059 0.028 0.000 1.067 172 L HN 0.132 nan 8.230 nan 0.000 0.477 173 N N 1.215 119.930 118.700 0.026 0.000 2.416 173 N HA 0.021 4.761 4.740 -0.000 0.000 0.271 173 N C -1.645 173.875 175.510 0.018 0.000 1.245 173 N CA -1.213 51.849 53.050 0.021 0.000 0.940 173 N CB 1.058 39.560 38.487 0.025 0.000 1.175 173 N HN 0.061 nan 8.380 nan 0.000 0.483 174 P HA -0.036 nan 4.420 nan 0.000 0.217 174 P C 0.245 177.551 177.300 0.010 0.000 1.151 174 P CA 0.835 63.941 63.100 0.010 0.000 0.828 174 P CB 0.224 31.930 31.700 0.011 0.000 0.788 175 S N -0.526 115.182 115.700 0.012 0.000 2.840 175 S HA 0.183 4.653 4.470 -0.000 0.000 0.235 175 S C 0.721 175.329 174.600 0.013 0.000 0.968 175 S CA -0.066 58.141 58.200 0.012 0.000 1.026 175 S CB -0.683 62.524 63.200 0.012 0.000 0.788 175 S HN 0.154 nan 8.310 nan 0.000 0.487 176 S N 0.753 116.462 115.700 0.015 0.000 2.546 176 S HA 0.553 5.023 4.470 -0.000 0.000 0.274 176 S C -1.057 173.555 174.600 0.020 0.000 1.121 176 S CA -0.410 57.803 58.200 0.021 0.000 0.887 176 S CB 1.459 64.676 63.200 0.029 0.000 1.094 176 S HN 0.379 nan 8.310 nan 0.000 0.474 177 D N 1.800 122.214 120.400 0.023 0.000 2.308 177 D HA 0.387 5.027 4.640 -0.000 0.000 0.251 177 D C 1.338 177.661 176.300 0.038 0.000 1.127 177 D CA 0.023 54.034 54.000 0.018 0.000 0.876 177 D CB 1.264 42.074 40.800 0.017 0.000 1.176 177 D HN 0.717 nan 8.370 nan 0.000 0.446 178 V N 1.865 121.786 119.914 0.012 0.000 2.546 178 V HA -0.180 3.940 4.120 -0.000 0.000 0.254 178 V C 2.408 178.568 176.094 0.109 0.000 1.076 178 V CA 2.935 65.246 62.300 0.020 0.000 1.087 178 V CB -0.093 31.671 31.823 -0.098 0.000 0.674 178 V HN 0.717 nan 8.190 nan 0.000 0.470 179 S N -0.781 114.971 115.700 0.087 0.000 2.561 179 S HA 0.046 4.516 4.470 -0.000 0.000 0.225 179 S C 0.732 175.488 174.600 0.259 0.000 0.977 179 S CA -0.086 58.216 58.200 0.171 0.000 0.926 179 S CB -0.431 62.811 63.200 0.070 0.000 0.769 179 S HN 0.814 nan 8.310 nan 0.000 0.533 180 E N 3.261 123.570 120.200 0.182 0.000 2.217 180 E HA 0.120 4.470 4.350 -0.000 0.000 0.279 180 E C -0.033 176.598 176.600 0.051 0.000 1.068 180 E CA -0.344 56.118 56.400 0.103 0.000 0.882 180 E CB 0.508 30.245 29.700 0.062 0.000 1.039 180 E HN 0.379 nan 8.360 nan 0.000 0.418 181 R N 3.616 124.067 120.500 -0.081 0.000 2.459 181 R HA 0.405 4.744 4.340 -0.000 0.000 0.281 181 R C -0.078 176.127 176.300 -0.160 0.000 1.050 181 R CA -0.481 55.435 56.100 -0.308 0.000 1.055 181 R CB 0.530 30.587 30.300 -0.405 0.000 1.045 181 R HN 0.373 nan 8.270 nan 0.000 0.495 182 L N 0.485 121.606 121.223 -0.170 0.000 2.387 182 L HA 0.508 4.848 4.340 -0.000 0.000 0.266 182 L C 0.793 177.621 176.870 -0.069 0.000 1.059 182 L CA -0.902 53.889 54.840 -0.081 0.000 0.801 182 L CB 1.044 43.068 42.059 -0.059 0.000 1.223 182 L HN 0.750 nan 8.230 nan 0.000 0.456 183 Q N 1.798 121.586 119.800 -0.019 0.000 2.348 183 Q HA 0.783 5.123 4.340 -0.000 0.000 0.271 183 Q C -0.717 175.292 176.000 0.015 0.000 1.067 183 Q CA -0.854 54.955 55.803 0.011 0.000 0.839 183 Q CB 2.364 31.134 28.738 0.054 0.000 1.354 183 Q HN 0.686 nan 8.270 nan 0.000 0.447 184 M N 0.250 119.860 119.600 0.016 0.000 2.591 184 M HA 0.984 5.463 4.480 -0.000 0.000 0.306 184 M C -0.969 175.365 176.300 0.057 0.000 1.190 184 M CA -0.909 54.352 55.300 -0.064 0.000 0.889 184 M CB 1.998 34.538 32.600 -0.099 0.000 1.728 184 M HN 0.847 nan 8.290 nan 0.000 0.458 185 F N -1.636 118.309 119.950 -0.009 0.000 2.643 185 F HA 0.711 5.238 4.527 -0.000 0.000 0.314 185 F C -1.159 174.638 175.800 -0.006 0.000 1.096 185 F CA -1.242 56.755 58.000 -0.005 0.000 0.953 185 F CB 0.552 39.549 39.000 -0.005 0.000 1.345 185 F HN 0.507 nan 8.300 nan 0.000 0.468 186 D N 1.168 121.695 120.400 0.211 0.000 2.443 186 D HA 0.071 4.711 4.640 -0.000 0.000 0.239 186 D C -0.779 175.611 176.300 0.150 0.000 1.136 186 D CA 0.437 54.500 54.000 0.104 0.000 0.879 186 D CB 0.624 41.484 40.800 0.101 0.000 1.195 186 D HN 0.559 nan 8.370 nan 0.000 0.443 187 D N 1.787 122.205 120.400 0.029 0.000 2.316 187 D HA 0.104 4.744 4.640 -0.000 0.000 0.245 187 D C -1.607 174.733 176.300 0.066 0.000 1.171 187 D CA -1.950 52.072 54.000 0.038 0.000 0.856 187 D CB 1.400 42.178 40.800 -0.036 0.000 1.090 187 D HN 0.027 nan 8.370 nan 0.000 0.476 188 P HA -0.042 nan 4.420 nan 0.000 0.223 188 P C 0.141 177.464 177.300 0.039 0.000 1.151 188 P CA 0.571 63.713 63.100 0.069 0.000 0.787 188 P CB 0.599 32.345 31.700 0.076 0.000 0.788 189 R N -0.604 119.916 120.500 0.033 0.000 2.607 189 R HA 0.483 4.823 4.340 -0.000 0.000 0.261 189 R C 0.867 177.169 176.300 0.004 0.000 1.051 189 R CA -0.062 56.048 56.100 0.016 0.000 1.110 189 R CB -0.658 29.651 30.300 0.016 0.000 1.158 189 R HN -0.063 nan 8.270 nan 0.000 0.543 190 N N 0.342 119.040 118.700 -0.003 0.000 1.628 190 N HA 0.027 4.767 4.740 -0.000 0.000 0.321 190 N C -0.520 174.978 175.510 -0.020 0.000 1.268 190 N CA 1.519 54.562 53.050 -0.012 0.000 0.886 190 N CB -0.966 37.511 38.487 -0.017 0.000 1.182 190 N HN 0.610 nan 8.380 nan 0.000 0.495 191 K N 1.723 122.111 120.400 -0.021 0.000 2.581 191 K HA 0.620 4.940 4.320 -0.000 0.000 0.249 191 K C 0.215 176.789 176.600 -0.044 0.000 0.966 191 K CA -0.404 55.863 56.287 -0.034 0.000 0.811 191 K CB 0.725 33.211 32.500 -0.024 0.000 1.223 191 K HN 0.980 nan 8.250 nan 0.000 0.438 192 R N 1.441 121.898 120.500 -0.071 0.000 3.956 192 R HA 0.533 4.872 4.340 -0.000 0.000 0.237 192 R C -0.010 176.220 176.300 -0.116 0.000 1.552 192 R CA -0.064 55.969 56.100 -0.112 0.000 1.529 192 R CB 0.318 30.511 30.300 -0.179 0.000 1.376 192 R HN 0.692 nan 8.270 nan 0.000 0.733 193 G N 0.292 109.042 108.800 -0.082 0.000 2.684 193 G HA2 0.503 4.463 3.960 -0.000 0.000 0.290 193 G HA3 0.503 4.463 3.960 -0.000 0.000 0.290 193 G C -1.012 173.839 174.900 -0.083 0.000 1.425 193 G CA -0.466 44.584 45.100 -0.083 0.000 0.822 193 G HN 0.256 nan 8.290 nan 0.000 0.482 194 V N -2.000 117.848 119.914 -0.110 0.000 3.046 194 V HA 0.830 4.950 4.120 -0.000 0.000 0.316 194 V C -0.380 175.560 176.094 -0.257 0.000 1.104 194 V CA -1.277 60.923 62.300 -0.167 0.000 1.006 194 V CB 1.799 33.533 31.823 -0.148 0.000 1.058 194 V HN 0.703 nan 8.190 nan 0.000 0.440 195 I N 2.235 122.508 120.570 -0.496 0.000 2.404 195 I HA 0.478 4.648 4.170 -0.000 0.000 0.293 195 I C -0.611 175.137 176.117 -0.616 0.000 0.992 195 I CA -0.503 60.439 61.300 -0.597 0.000 1.149 195 I CB 1.891 39.376 38.000 -0.858 0.000 1.315 195 I HN 0.510 nan 8.210 nan 0.000 0.446 196 I N 6.289 126.664 120.570 -0.325 0.000 2.347 196 I HA 0.185 4.355 4.170 -0.000 0.000 0.283 196 I C 0.702 176.746 176.117 -0.122 0.000 1.058 196 I CA -0.542 60.636 61.300 -0.204 0.000 1.202 196 I CB 0.823 38.749 38.000 -0.123 0.000 1.386 196 I HN 0.645 nan 8.210 nan 0.000 0.475 197 K N 4.343 124.705 120.400 -0.064 0.000 2.447 197 K HA 0.421 4.741 4.320 -0.000 0.000 0.281 197 K C 1.169 177.784 176.600 0.025 0.000 1.031 197 K CA 0.465 56.785 56.287 0.054 0.000 1.019 197 K CB -0.011 32.604 32.500 0.192 0.000 0.918 197 K HN 1.034 nan 8.250 nan 0.000 0.476 198 G N 0.547 109.360 108.800 0.021 0.000 2.234 198 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.235 198 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.235 198 G C 0.253 175.154 174.900 0.002 0.000 0.997 198 G CA 0.122 45.231 45.100 0.014 0.000 0.623 198 G HN 1.457 nan 8.290 nan 0.000 0.514 199 L N 2.567 123.783 121.223 -0.012 0.000 2.534 199 L HA 0.480 4.819 4.340 -0.000 0.000 0.271 199 L C 0.230 177.089 176.870 -0.017 0.000 1.178 199 L CA -0.408 54.422 54.840 -0.017 0.000 0.907 199 L CB 0.347 42.385 42.059 -0.035 0.000 1.164 199 L HN 0.179 nan 8.230 nan 0.000 0.482 200 E N 5.360 125.554 120.200 -0.011 0.000 2.257 200 E HA 0.103 4.453 4.350 -0.000 0.000 0.278 200 E C -0.570 176.011 176.600 -0.032 0.000 1.049 200 E CA 0.184 56.576 56.400 -0.014 0.000 0.876 200 E CB 0.439 30.137 29.700 -0.003 0.000 1.035 200 E HN 0.561 nan 8.360 nan 0.000 0.419 201 E N 3.271 123.450 120.200 -0.036 0.000 2.035 201 E HA 0.287 4.637 4.350 -0.000 0.000 0.271 201 E C -0.118 176.456 176.600 -0.043 0.000 0.953 201 E CA -0.297 56.073 56.400 -0.051 0.000 0.777 201 E CB 0.871 30.542 29.700 -0.048 0.000 1.104 201 E HN 0.355 nan 8.360 nan 0.000 0.408 202 I N 2.654 123.199 120.570 -0.043 0.000 2.342 202 I HA 0.075 4.245 4.170 -0.000 0.000 0.291 202 I C 0.542 176.628 176.117 -0.051 0.000 1.010 202 I CA -0.350 60.931 61.300 -0.031 0.000 1.308 202 I CB 1.163 39.157 38.000 -0.010 0.000 1.400 202 I HN 0.305 nan 8.210 nan 0.000 0.488 203 T N 6.225 120.729 114.554 -0.084 0.000 2.853 203 T HA 0.156 4.506 4.350 -0.000 0.000 0.298 203 T C 0.065 174.612 174.700 -0.255 0.000 0.978 203 T CA -0.201 61.793 62.100 -0.176 0.000 1.152 203 T CB 0.478 69.198 68.868 -0.246 0.000 0.914 203 T HN 0.212 nan 8.240 nan 0.000 0.539 204 V N 5.557 125.391 119.914 -0.134 0.000 2.370 204 V HA 0.204 4.324 4.120 -0.000 0.000 0.283 204 V C 0.916 177.024 176.094 0.023 0.000 1.023 204 V CA -0.626 61.679 62.300 0.008 0.000 0.857 204 V CB 1.098 33.082 31.823 0.269 0.000 0.985 204 V HN 0.937 nan 8.190 nan 0.000 0.443 205 H N 3.847 122.985 119.070 0.114 0.000 2.547 205 H HA 0.156 4.712 4.556 -0.000 0.000 0.272 205 H C 0.497 175.746 175.328 -0.131 0.000 0.971 205 H CA 0.937 57.007 56.048 0.037 0.000 1.245 205 H CB 0.663 30.421 29.762 -0.007 0.000 1.440 205 H HN 0.854 nan 8.280 nan 0.000 0.540 206 N N -1.089 117.450 118.700 -0.270 0.000 3.261 206 N HA -0.017 4.723 4.740 -0.000 0.000 0.248 206 N C 0.557 175.642 175.510 -0.710 0.000 1.498 206 N CA -0.730 51.830 53.050 -0.816 0.000 0.884 206 N CB 1.410 39.709 38.487 -0.314 0.000 1.428 206 N HN -0.265 nan 8.380 nan 0.000 0.517 207 K N -0.260 119.793 120.400 -0.577 0.000 2.059 207 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 207 K C 0.032 176.809 176.600 0.295 0.000 1.050 207 K CA 2.233 58.559 56.287 0.065 0.000 0.927 207 K CB -0.641 31.973 32.500 0.190 0.000 0.714 207 K HN 0.626 nan 8.250 nan 0.000 0.447 208 D N 0.575 121.076 120.400 0.168 0.000 2.178 208 D HA -0.148 4.492 4.640 -0.000 0.000 0.202 208 D C 1.895 178.312 176.300 0.196 0.000 0.974 208 D CA 0.982 55.117 54.000 0.226 0.000 0.841 208 D CB -0.021 40.850 40.800 0.117 0.000 0.953 208 D HN 0.538 nan 8.370 nan 0.000 0.478 209 E N 0.667 120.941 120.200 0.123 0.000 2.152 209 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 209 E C 2.100 178.776 176.600 0.127 0.000 0.983 209 E CA 0.311 56.783 56.400 0.121 0.000 0.818 209 E CB 0.227 29.996 29.700 0.114 0.000 0.758 209 E HN -0.076 nan 8.360 nan 0.000 0.467 210 V N 0.746 120.754 119.914 0.156 0.000 2.282 210 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 210 V C 2.073 178.160 176.094 -0.012 0.000 1.057 210 V CA 2.269 64.647 62.300 0.131 0.000 1.032 210 V CB -0.718 31.236 31.823 0.217 0.000 0.645 210 V HN 0.458 nan 8.190 nan 0.000 0.447 211 Y N 1.288 121.495 120.300 -0.155 0.000 2.145 211 Y HA -0.331 4.219 4.550 -0.000 0.000 0.286 211 Y C 2.830 178.638 175.900 -0.154 0.000 1.145 211 Y CA 2.409 60.317 58.100 -0.319 0.000 1.148 211 Y CB -0.288 37.993 38.460 -0.299 0.000 0.981 211 Y HN 0.509 nan 8.280 nan 0.000 0.507 212 Q N -0.277 119.586 119.800 0.106 0.000 2.119 212 Q HA -0.135 4.205 4.340 -0.000 0.000 0.201 212 Q C 2.033 178.013 176.000 -0.034 0.000 0.972 212 Q CA 2.135 57.973 55.803 0.058 0.000 0.847 212 Q CB -0.656 28.152 28.738 0.116 0.000 0.903 212 Q HN 0.582 nan 8.270 nan 0.000 0.433 213 I N 0.844 121.405 120.570 -0.015 0.000 2.163 213 I HA -0.271 3.898 4.170 -0.000 0.000 0.243 213 I C 2.279 178.364 176.117 -0.055 0.000 1.085 213 I CA 1.243 62.537 61.300 -0.010 0.000 1.347 213 I CB -0.189 37.831 38.000 0.033 0.000 1.044 213 I HN 0.262 nan 8.210 nan 0.000 0.408 214 L N 0.083 121.232 121.223 -0.122 0.000 2.313 214 L HA -0.131 4.208 4.340 -0.000 0.000 0.214 214 L C 2.503 179.228 176.870 -0.241 0.000 1.119 214 L CA 0.794 55.538 54.840 -0.160 0.000 0.809 214 L CB -0.446 41.476 42.059 -0.227 0.000 0.933 214 L HN 0.322 nan 8.230 nan 0.000 0.449 215 E N 0.913 120.907 120.200 -0.342 0.000 2.077 215 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 215 E C 2.036 178.542 176.600 -0.157 0.000 0.989 215 E CA 1.259 57.466 56.400 -0.321 0.000 0.800 215 E CB 0.199 29.678 29.700 -0.368 0.000 0.746 215 E HN 0.343 nan 8.360 nan 0.000 0.452 216 K N -0.389 119.948 120.400 -0.105 0.000 2.148 216 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 216 K C 2.042 178.611 176.600 -0.052 0.000 1.050 216 K CA 0.967 57.219 56.287 -0.059 0.000 0.942 216 K CB -0.199 32.283 32.500 -0.031 0.000 0.724 216 K HN 0.232 nan 8.250 nan 0.000 0.446 217 G N 0.904 109.673 108.800 -0.051 0.000 2.418 217 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 217 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 217 G C 1.572 176.446 174.900 -0.043 0.000 1.158 217 G CA 0.961 46.044 45.100 -0.028 0.000 0.771 217 G HN 0.358 nan 8.290 nan 0.000 0.545 218 A N 1.095 123.870 122.820 -0.076 0.000 1.930 218 A HA 0.329 4.648 4.320 -0.000 0.000 0.217 218 A C 2.810 180.355 177.584 -0.065 0.000 1.175 218 A CA 2.084 54.076 52.037 -0.074 0.000 0.627 218 A CB -0.725 18.211 19.000 -0.107 0.000 0.815 218 A HN 0.742 nan 8.150 nan 0.000 0.443 219 A N 0.020 122.800 122.820 -0.068 0.000 1.877 219 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 219 A C 2.117 179.657 177.584 -0.073 0.000 1.186 219 A CA 1.847 53.846 52.037 -0.063 0.000 0.620 219 A CB -0.451 18.518 19.000 -0.053 0.000 0.822 219 A HN 0.536 nan 8.150 nan 0.000 0.443 220 K N -0.783 119.575 120.400 -0.069 0.000 2.057 220 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 220 K C 2.348 178.862 176.600 -0.143 0.000 1.049 220 K CA 1.330 57.563 56.287 -0.090 0.000 0.931 220 K CB -0.207 32.258 32.500 -0.058 0.000 0.714 220 K HN 0.365 nan 8.250 nan 0.000 0.440 221 R N 0.327 120.764 120.500 -0.105 0.000 2.096 221 R HA -0.137 4.203 4.340 -0.000 0.000 0.240 221 R C 2.343 178.536 176.300 -0.178 0.000 1.139 221 R CA 2.008 58.039 56.100 -0.115 0.000 0.952 221 R CB -0.491 29.812 30.300 0.005 0.000 0.854 221 R HN 0.224 nan 8.270 nan 0.000 0.436 222 T N -0.106 114.378 114.554 -0.118 0.000 2.720 222 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 222 T C 1.777 176.382 174.700 -0.158 0.000 1.037 222 T CA 1.939 63.973 62.100 -0.110 0.000 1.144 222 T CB -0.285 68.538 68.868 -0.076 0.000 0.864 222 T HN 0.360 nan 8.240 nan 0.000 0.444 223 T N 1.845 116.295 114.554 -0.173 0.000 2.777 223 T HA 0.036 4.386 4.350 -0.000 0.000 0.266 223 T C 2.420 176.948 174.700 -0.287 0.000 1.040 223 T CA 1.064 63.053 62.100 -0.185 0.000 1.141 223 T CB -0.531 68.247 68.868 -0.149 0.000 0.868 223 T HN 0.427 nan 8.240 nan 0.000 0.444 224 A N 1.438 123.996 122.820 -0.436 0.000 1.978 224 A HA 0.126 4.446 4.320 -0.000 0.000 0.220 224 A C 2.562 179.686 177.584 -0.766 0.000 1.170 224 A CA 1.756 53.352 52.037 -0.734 0.000 0.636 224 A CB -0.937 17.352 19.000 -1.186 0.000 0.810 224 A HN 0.508 nan 8.150 nan 0.000 0.448 225 A N -0.397 122.088 122.820 -0.558 0.000 2.067 225 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 225 A C 2.278 179.742 177.584 -0.200 0.000 1.158 225 A CA 2.093 53.951 52.037 -0.297 0.000 0.661 225 A CB -1.053 17.877 19.000 -0.117 0.000 0.801 225 A HN 0.761 nan 8.150 nan 0.000 0.452 226 T N -2.571 111.863 114.554 -0.200 0.000 3.067 226 T HA 0.159 4.509 4.350 -0.000 0.000 0.261 226 T C 1.528 176.146 174.700 -0.137 0.000 1.110 226 T CA 0.985 63.004 62.100 -0.135 0.000 1.113 226 T CB -0.271 68.530 68.868 -0.111 0.000 0.917 226 T HN 0.324 nan 8.240 nan 0.000 0.499 227 L N -1.069 120.034 121.223 -0.199 0.000 2.408 227 L HA 0.493 4.833 4.340 -0.000 0.000 0.215 227 L C 0.858 177.627 176.870 -0.169 0.000 1.081 227 L CA 0.241 54.978 54.840 -0.171 0.000 0.840 227 L CB -0.093 41.846 42.059 -0.200 0.000 1.002 227 L HN 0.237 nan 8.230 nan 0.000 0.468 228 M N 0.004 119.454 119.600 -0.251 0.000 2.395 228 M HA 0.239 4.719 4.480 -0.000 0.000 0.307 228 M C -0.406 175.818 176.300 -0.127 0.000 1.091 228 M CA -0.159 54.987 55.300 -0.257 0.000 0.919 228 M CB 2.472 34.664 32.600 -0.680 0.000 1.662 228 M HN -0.015 nan 8.290 nan 0.000 0.440 229 N N 1.822 120.547 118.700 0.042 0.000 2.475 229 N HA 0.249 4.989 4.740 -0.000 0.000 0.267 229 N C 0.181 175.781 175.510 0.150 0.000 1.169 229 N CA 0.607 53.713 53.050 0.094 0.000 0.947 229 N CB 0.630 39.190 38.487 0.121 0.000 1.061 229 N HN 0.962 nan 8.380 nan 0.000 0.466 230 A N 3.528 126.400 122.820 0.087 0.000 2.687 230 A HA -0.257 4.063 4.320 -0.000 0.000 0.299 230 A C 0.681 178.338 177.584 0.121 0.000 1.497 230 A CA 0.999 53.086 52.037 0.084 0.000 0.751 230 A CB -2.460 16.583 19.000 0.071 0.000 1.048 230 A HN 0.955 nan 8.150 nan 0.000 0.464 231 Y N 1.318 121.578 120.300 -0.067 0.000 2.128 231 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 231 Y C 2.598 178.473 175.900 -0.042 0.000 1.154 231 Y CA 3.145 61.152 58.100 -0.155 0.000 1.149 231 Y CB -0.195 38.072 38.460 -0.322 0.000 0.976 231 Y HN 0.938 nan 8.280 nan 0.000 0.505 232 S N -1.097 114.587 115.700 -0.026 0.000 2.428 232 S HA -0.155 4.315 4.470 -0.000 0.000 0.230 232 S C 1.949 176.470 174.600 -0.133 0.000 1.014 232 S CA 1.038 59.181 58.200 -0.096 0.000 0.957 232 S CB -0.872 62.329 63.200 0.002 0.000 0.784 232 S HN 0.565 nan 8.310 nan 0.000 0.499 233 S N 1.344 116.988 115.700 -0.093 0.000 2.486 233 S HA 0.226 4.696 4.470 -0.000 0.000 0.220 233 S C 1.779 176.291 174.600 -0.146 0.000 1.011 233 S CA -0.355 57.781 58.200 -0.106 0.000 0.921 233 S CB -0.249 62.908 63.200 -0.070 0.000 0.785 233 S HN 0.533 nan 8.310 nan 0.000 0.517 234 R N 1.751 122.180 120.500 -0.119 0.000 2.308 234 R HA 0.248 4.588 4.340 -0.000 0.000 0.202 234 R C 0.450 176.608 176.300 -0.236 0.000 0.898 234 R CA 0.455 56.468 56.100 -0.145 0.000 1.046 234 R CB 0.340 30.625 30.300 -0.025 0.000 1.026 234 R HN 0.552 nan 8.270 nan 0.000 0.512 235 S N 0.621 116.157 115.700 -0.273 0.000 2.601 235 S HA 0.190 4.660 4.470 -0.000 0.000 0.271 235 S C -0.177 174.205 174.600 -0.364 0.000 1.305 235 S CA -0.588 57.425 58.200 -0.311 0.000 1.022 235 S CB 0.931 63.717 63.200 -0.689 0.000 0.940 235 S HN 0.145 nan 8.310 nan 0.000 0.525 236 H N 0.628 119.680 119.070 -0.030 0.000 2.457 236 H HA 0.534 5.090 4.556 -0.000 0.000 0.335 236 H C -0.575 174.772 175.328 0.031 0.000 1.115 236 H CA -0.432 55.623 56.048 0.012 0.000 1.219 236 H CB 1.715 31.508 29.762 0.051 0.000 1.471 236 H HN 0.647 nan 8.280 nan 0.000 0.491 237 S N 2.526 118.314 115.700 0.146 0.000 2.498 237 S HA 0.382 4.852 4.470 -0.000 0.000 0.317 237 S C -0.676 174.000 174.600 0.127 0.000 1.090 237 S CA -0.695 57.578 58.200 0.121 0.000 1.089 237 S CB 0.372 63.619 63.200 0.078 0.000 0.997 237 S HN 0.360 nan 8.310 nan 0.000 0.470 238 V N 6.465 126.452 119.914 0.122 0.000 2.326 238 V HA 0.460 4.580 4.120 -0.000 0.000 0.281 238 V C -0.652 175.506 176.094 0.107 0.000 1.015 238 V CA -0.707 61.645 62.300 0.086 0.000 0.823 238 V CB 0.588 32.436 31.823 0.041 0.000 1.009 238 V HN 0.855 nan 8.190 nan 0.000 0.436 239 F N 3.848 123.785 119.950 -0.020 0.000 2.415 239 F HA 0.680 5.207 4.527 -0.000 0.000 0.348 239 F C 0.420 176.200 175.800 -0.032 0.000 1.119 239 F CA 0.209 58.197 58.000 -0.020 0.000 1.069 239 F CB 1.460 40.447 39.000 -0.022 0.000 1.124 239 F HN 0.416 nan 8.300 nan 0.000 0.472 240 S N 5.241 120.580 115.700 -0.601 0.000 2.502 240 S HA 0.579 5.049 4.470 -0.000 0.000 0.304 240 S C -1.218 173.074 174.600 -0.513 0.000 1.097 240 S CA -0.726 57.246 58.200 -0.380 0.000 1.045 240 S CB 1.769 64.830 63.200 -0.231 0.000 1.019 240 S HN 0.604 nan 8.310 nan 0.000 0.481 241 V N 3.989 123.768 119.914 -0.226 0.000 2.448 241 V HA 0.709 4.829 4.120 -0.000 0.000 0.295 241 V C -0.720 175.336 176.094 -0.064 0.000 1.025 241 V CA 0.015 62.239 62.300 -0.126 0.000 0.859 241 V CB 1.700 33.551 31.823 0.047 0.000 0.988 241 V HN 0.888 nan 8.190 nan 0.000 0.431 242 T N 8.320 122.848 114.554 -0.043 0.000 2.807 242 T HA 0.636 4.986 4.350 -0.000 0.000 0.279 242 T C -0.448 174.282 174.700 0.049 0.000 0.993 242 T CA -0.118 61.977 62.100 -0.008 0.000 0.970 242 T CB 1.096 69.977 68.868 0.023 0.000 0.950 242 T HN 0.563 nan 8.240 nan 0.000 0.441 243 I N 3.330 123.906 120.570 0.010 0.000 2.418 243 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 243 I C -0.009 176.115 176.117 0.011 0.000 1.008 243 I CA -0.845 60.488 61.300 0.056 0.000 1.104 243 I CB 1.291 39.289 38.000 -0.002 0.000 1.264 243 I HN 0.528 nan 8.210 nan 0.000 0.438 244 H N 7.469 126.569 119.070 0.050 0.000 2.519 244 H HA 0.556 5.112 4.556 -0.000 0.000 0.316 244 H C -0.784 174.600 175.328 0.093 0.000 1.065 244 H CA -0.564 55.512 56.048 0.047 0.000 1.264 244 H CB 1.790 31.570 29.762 0.029 0.000 1.413 244 H HN 0.392 nan 8.280 nan 0.000 0.465 245 M N 2.501 122.183 119.600 0.136 0.000 2.393 245 M HA 0.337 4.817 4.480 -0.000 0.000 0.316 245 M C 0.416 176.773 176.300 0.095 0.000 1.087 245 M CA -0.665 54.715 55.300 0.133 0.000 0.937 245 M CB 1.939 34.579 32.600 0.068 0.000 1.668 245 M HN 0.588 nan 8.290 nan 0.000 0.438 257 K N -1.241 119.134 120.400 -0.041 0.000 10.072 257 K HA -0.169 4.150 4.320 -0.000 0.000 0.514 257 K C -0.151 176.385 176.600 -0.106 0.000 0.380 257 K CA 2.401 58.663 56.287 -0.042 0.000 1.951 257 K CB -1.738 30.734 32.500 -0.047 0.000 0.727 257 K HN 1.363 nan 8.250 nan 0.000 1.125 258 I N 0.787 121.261 120.570 -0.160 0.000 2.468 258 I HA 0.513 4.683 4.170 -0.000 0.000 0.284 258 I C 0.116 176.125 176.117 -0.181 0.000 1.038 258 I CA -0.467 60.674 61.300 -0.266 0.000 1.083 258 I CB 1.901 39.691 38.000 -0.351 0.000 1.223 258 I HN 0.419 nan 8.210 nan 0.000 0.443 259 G N 4.789 113.500 108.800 -0.148 0.000 2.448 259 G HA2 0.667 4.627 3.960 -0.000 0.000 0.324 259 G HA3 0.667 4.627 3.960 -0.000 0.000 0.324 259 G C -1.413 173.442 174.900 -0.073 0.000 1.203 259 G CA -0.549 44.502 45.100 -0.082 0.000 0.954 259 G HN 0.521 nan 8.290 nan 0.000 0.480 260 K N 0.989 121.362 120.400 -0.044 0.000 2.482 260 K HA 0.577 4.896 4.320 -0.000 0.000 0.251 260 K C -1.884 174.702 176.600 -0.023 0.000 0.936 260 K CA -0.817 55.445 56.287 -0.042 0.000 0.791 260 K CB 2.185 34.653 32.500 -0.053 0.000 1.213 260 K HN 0.348 nan 8.250 nan 0.000 0.428 261 L N 3.805 125.016 121.223 -0.020 0.000 2.349 261 L HA 0.485 4.824 4.340 -0.000 0.000 0.278 261 L C -1.631 175.232 176.870 -0.012 0.000 0.996 261 L CA -0.137 54.700 54.840 -0.005 0.000 0.825 261 L CB 1.422 43.498 42.059 0.027 0.000 1.243 261 L HN 0.649 nan 8.230 nan 0.000 0.412 262 N N 5.602 124.277 118.700 -0.042 0.000 2.419 262 N HA 0.644 5.384 4.740 -0.000 0.000 0.277 262 N C -1.386 174.082 175.510 -0.070 0.000 1.006 262 N CA -0.435 52.577 53.050 -0.063 0.000 0.923 262 N CB 1.474 39.888 38.487 -0.122 0.000 1.140 262 N HN 0.485 nan 8.380 nan 0.000 0.488 263 L N 2.382 123.615 121.223 0.017 0.000 2.319 263 L HA 0.565 4.905 4.340 -0.000 0.000 0.281 263 L C -0.921 175.944 176.870 -0.008 0.000 1.005 263 L CA -1.001 53.842 54.840 0.004 0.000 0.828 263 L CB 1.440 43.551 42.059 0.087 0.000 1.227 263 L HN 0.227 nan 8.230 nan 0.000 0.415 264 V N 1.590 121.448 119.914 -0.094 0.000 2.378 264 V HA 0.275 4.395 4.120 -0.000 0.000 0.288 264 V C -0.627 175.516 176.094 0.082 0.000 1.016 264 V CA -0.504 61.779 62.300 -0.028 0.000 0.840 264 V CB 1.898 33.628 31.823 -0.154 0.000 0.994 264 V HN 0.602 nan 8.190 nan 0.000 0.431 265 D N 5.181 125.638 120.400 0.095 0.000 2.443 265 D HA 0.408 5.048 4.640 -0.000 0.000 0.221 265 D C -0.146 176.222 176.300 0.112 0.000 1.097 265 D CA -0.103 53.948 54.000 0.085 0.000 0.865 265 D CB 0.817 41.638 40.800 0.036 0.000 1.034 265 D HN 0.377 nan 8.370 nan 0.000 0.511 266 L N 1.821 123.134 121.223 0.151 0.000 2.466 266 L HA 0.468 4.807 4.340 -0.000 0.000 0.257 266 L C 1.154 177.985 176.870 -0.066 0.000 1.189 266 L CA -0.959 53.996 54.840 0.192 0.000 0.813 266 L CB 0.690 42.899 42.059 0.251 0.000 1.118 266 L HN 0.374 nan 8.230 nan 0.000 0.471 267 A N 0.785 123.425 122.820 -0.300 0.000 2.425 267 A HA 0.411 4.731 4.320 -0.000 0.000 0.242 267 A C 0.609 178.025 177.584 -0.279 0.000 1.077 267 A CA 0.100 51.880 52.037 -0.429 0.000 0.781 267 A CB -0.081 18.494 19.000 -0.708 0.000 1.020 267 A HN 0.808 nan 8.150 nan 0.000 0.494 268 G N 0.287 108.943 108.800 -0.241 0.000 2.321 268 G HA2 0.296 4.256 3.960 -0.000 0.000 0.237 268 G HA3 0.296 4.256 3.960 -0.000 0.000 0.237 268 G C 1.057 175.794 174.900 -0.271 0.000 1.282 268 G CA 0.394 45.355 45.100 -0.230 0.000 0.886 268 G HN 1.494 nan 8.290 nan 0.000 0.528 269 S N 0.831 116.313 115.700 -0.365 0.000 2.522 269 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 269 S C 1.746 176.208 174.600 -0.230 0.000 0.986 269 S CA 0.966 58.913 58.200 -0.422 0.000 0.929 269 S CB 0.074 62.854 63.200 -0.701 0.000 0.769 269 S HN 0.778 nan 8.310 nan 0.000 0.529 270 E N 2.285 122.382 120.200 -0.172 0.000 2.418 270 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 270 E C 0.724 177.269 176.600 -0.091 0.000 1.026 270 E CA 0.532 56.867 56.400 -0.108 0.000 0.862 270 E CB -0.760 28.886 29.700 -0.089 0.000 0.799 270 E HN 0.488 nan 8.360 nan 0.000 0.518 271 N N 1.339 119.973 118.700 -0.110 0.000 2.571 271 N HA 0.056 4.796 4.740 -0.000 0.000 0.189 271 N C 1.097 176.567 175.510 -0.068 0.000 1.154 271 N CA 0.723 53.721 53.050 -0.086 0.000 0.907 271 N CB 0.173 38.600 38.487 -0.100 0.000 0.977 271 N HN 0.534 nan 8.380 nan 0.000 0.449 288 I N -1.135 119.399 120.570 -0.059 0.000 2.686 288 I HA 0.527 4.697 4.170 -0.000 0.000 0.295 288 I C -0.868 175.221 176.117 -0.046 0.000 1.114 288 I CA -0.869 60.387 61.300 -0.073 0.000 1.038 288 I CB 2.142 40.050 38.000 -0.152 0.000 1.238 288 I HN 0.293 nan 8.210 nan 0.000 0.420 289 N N 3.703 122.383 118.700 -0.033 0.000 2.678 289 N HA 0.090 4.830 4.740 -0.000 0.000 0.231 289 N C 0.578 176.102 175.510 0.023 0.000 1.038 289 N CA -0.061 52.982 53.050 -0.011 0.000 0.932 289 N CB 1.537 40.018 38.487 -0.009 0.000 1.176 289 N HN 0.731 nan 8.380 nan 0.000 0.511 290 Q N 1.712 121.522 119.800 0.017 0.000 2.084 290 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 290 Q C 1.214 177.227 176.000 0.021 0.000 0.978 290 Q CA 1.814 57.627 55.803 0.017 0.000 0.844 290 Q CB -0.016 28.729 28.738 0.011 0.000 0.898 290 Q HN 0.468 nan 8.270 nan 0.000 0.426 291 S N -0.251 115.468 115.700 0.031 0.000 2.387 291 S HA -0.012 4.458 4.470 -0.000 0.000 0.226 291 S C 1.671 176.252 174.600 -0.031 0.000 1.026 291 S CA 0.807 58.979 58.200 -0.046 0.000 0.972 291 S CB -0.284 62.793 63.200 -0.206 0.000 0.814 291 S HN 0.414 nan 8.310 nan 0.000 0.477 292 L N 1.160 122.447 121.223 0.106 0.000 2.056 292 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 292 L C 2.287 179.179 176.870 0.035 0.000 1.078 292 L CA 1.067 55.976 54.840 0.115 0.000 0.749 292 L CB -0.359 41.771 42.059 0.118 0.000 0.901 292 L HN 0.321 nan 8.230 nan 0.000 0.433 293 L N -0.218 121.020 121.223 0.025 0.000 2.012 293 L HA -0.240 4.099 4.340 -0.000 0.000 0.210 293 L C 2.506 179.389 176.870 0.022 0.000 1.073 293 L CA 2.269 57.120 54.840 0.018 0.000 0.748 293 L CB -1.284 40.785 42.059 0.017 0.000 0.891 293 L HN 0.317 nan 8.230 nan 0.000 0.431 294 T N 0.036 114.596 114.554 0.010 0.000 2.904 294 T HA -0.154 4.195 4.350 -0.000 0.000 0.267 294 T C 1.834 176.526 174.700 -0.013 0.000 1.059 294 T CA 0.921 63.019 62.100 -0.002 0.000 1.137 294 T CB -0.214 68.651 68.868 -0.004 0.000 0.879 294 T HN 0.169 nan 8.240 nan 0.000 0.467 295 L N 1.748 122.967 121.223 -0.007 0.000 2.042 295 L HA 0.077 4.417 4.340 -0.000 0.000 0.210 295 L C 2.478 179.356 176.870 0.014 0.000 1.076 295 L CA 1.951 56.782 54.840 -0.016 0.000 0.749 295 L CB -1.147 40.902 42.059 -0.017 0.000 0.893 295 L HN 0.271 nan 8.230 nan 0.000 0.432 296 G N -0.969 107.873 108.800 0.069 0.000 2.402 296 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 296 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 296 G C 1.739 176.730 174.900 0.152 0.000 1.162 296 G CA 0.685 45.930 45.100 0.242 0.000 0.777 296 G HN 0.407 nan 8.290 nan 0.000 0.539 297 R N -0.277 120.257 120.500 0.058 0.000 2.115 297 R HA 0.055 4.395 4.340 -0.000 0.000 0.226 297 R C 2.605 178.860 176.300 -0.075 0.000 1.100 297 R CA 0.762 56.861 56.100 -0.002 0.000 0.980 297 R CB -0.391 29.903 30.300 -0.010 0.000 0.875 297 R HN 0.272 nan 8.270 nan 0.000 0.445 298 V N 1.407 121.257 119.914 -0.108 0.000 2.343 298 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 298 V C 2.257 178.259 176.094 -0.153 0.000 1.051 298 V CA 1.476 63.650 62.300 -0.210 0.000 1.036 298 V CB -0.366 31.328 31.823 -0.215 0.000 0.654 298 V HN 0.236 nan 8.190 nan 0.000 0.451 299 I N 0.219 120.739 120.570 -0.084 0.000 2.163 299 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 299 I C 2.562 178.623 176.117 -0.094 0.000 1.085 299 I CA 2.067 63.320 61.300 -0.079 0.000 1.347 299 I CB -1.793 36.178 38.000 -0.048 0.000 1.044 299 I HN 0.329 nan 8.210 nan 0.000 0.408 300 T N 1.428 115.930 114.554 -0.086 0.000 2.684 300 T HA -0.143 4.206 4.350 -0.000 0.000 0.267 300 T C 2.044 176.692 174.700 -0.087 0.000 1.036 300 T CA 1.750 63.793 62.100 -0.095 0.000 1.148 300 T CB -0.362 68.461 68.868 -0.074 0.000 0.863 300 T HN 0.469 nan 8.240 nan 0.000 0.436 301 A N 0.951 123.712 122.820 -0.099 0.000 1.940 301 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 301 A C 2.306 179.831 177.584 -0.098 0.000 1.176 301 A CA 1.246 53.219 52.037 -0.105 0.000 0.631 301 A CB -0.806 18.099 19.000 -0.160 0.000 0.814 301 A HN 0.484 nan 8.150 nan 0.000 0.446 302 L N -0.836 120.324 121.223 -0.105 0.000 2.072 302 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 302 L C 2.491 179.328 176.870 -0.055 0.000 1.079 302 L CA 0.881 55.678 54.840 -0.071 0.000 0.752 302 L CB -0.410 41.615 42.059 -0.057 0.000 0.906 302 L HN 0.243 nan 8.230 nan 0.000 0.436 303 V N -0.349 119.525 119.914 -0.066 0.000 2.453 303 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 303 V C 1.910 177.972 176.094 -0.053 0.000 1.048 303 V CA 1.602 63.864 62.300 -0.063 0.000 1.049 303 V CB -0.361 31.414 31.823 -0.080 0.000 0.672 303 V HN 0.443 nan 8.190 nan 0.000 0.457 304 E N -0.606 119.562 120.200 -0.053 0.000 2.479 304 E HA 0.130 4.480 4.350 -0.000 0.000 0.193 304 E C 0.536 177.116 176.600 -0.033 0.000 1.049 304 E CA -0.220 56.155 56.400 -0.042 0.000 0.870 304 E CB 0.142 29.816 29.700 -0.042 0.000 0.944 304 E HN 0.435 nan 8.360 nan 0.000 0.492 305 R N 0.389 120.868 120.500 -0.035 0.000 3.875 305 R HA -0.150 4.190 4.340 -0.000 0.000 0.321 305 R C 0.192 176.480 176.300 -0.019 0.000 1.196 305 R CA 0.897 56.983 56.100 -0.024 0.000 0.868 305 R CB -2.848 27.442 30.300 -0.017 0.000 1.333 305 R HN 0.287 nan 8.270 nan 0.000 0.522 306 T N -1.321 113.217 114.554 -0.026 0.000 2.903 306 T HA 0.174 4.524 4.350 -0.000 0.000 0.314 306 T C -0.305 174.393 174.700 -0.004 0.000 1.078 306 T CA -0.919 61.174 62.100 -0.013 0.000 1.114 306 T CB 0.906 69.765 68.868 -0.016 0.000 0.987 306 T HN -0.050 nan 8.240 nan 0.000 0.548 307 P HA -0.103 nan 4.420 nan 0.000 0.214 307 P C 0.435 177.779 177.300 0.074 0.000 1.162 307 P CA 1.276 64.402 63.100 0.044 0.000 0.879 307 P CB -0.222 31.509 31.700 0.050 0.000 0.786 308 H N 0.462 119.521 119.070 -0.018 0.000 2.594 308 H HA 0.402 4.957 4.556 -0.000 0.000 0.304 308 H C -0.979 174.309 175.328 -0.067 0.000 1.068 308 H CA -0.667 55.368 56.048 -0.022 0.000 1.308 308 H CB 0.270 30.023 29.762 -0.015 0.000 1.409 308 H HN -0.293 nan 8.280 nan 0.000 0.460 309 V N 8.957 128.547 119.914 -0.541 0.000 2.364 309 V HA 0.226 4.345 4.120 -0.000 0.000 0.272 309 V C -1.708 173.820 176.094 -0.943 0.000 1.036 309 V CA -1.548 60.347 62.300 -0.675 0.000 0.880 309 V CB 1.451 32.876 31.823 -0.663 0.000 0.991 309 V HN 0.873 nan 8.190 nan 0.000 0.460 310 P HA 0.064 nan 4.420 nan 0.000 0.246 310 P C 0.499 177.679 177.300 -0.201 0.000 1.686 310 P CA -0.075 62.785 63.100 -0.400 0.000 0.867 310 P CB -0.153 31.472 31.700 -0.125 0.000 1.733 311 Y N 0.570 120.797 120.300 -0.121 0.000 2.181 311 Y HA -0.178 4.371 4.550 -0.000 0.000 0.284 311 Y C 2.626 178.516 175.900 -0.016 0.000 1.179 311 Y CA 1.472 59.540 58.100 -0.053 0.000 1.179 311 Y CB -0.844 37.589 38.460 -0.045 0.000 0.973 311 Y HN 0.067 nan 8.280 nan 0.000 0.519 312 R N 0.825 121.424 120.500 0.165 0.000 2.313 312 R HA -0.038 4.302 4.340 -0.000 0.000 0.199 312 R C 0.891 177.244 176.300 0.088 0.000 0.958 312 R CA 0.353 56.527 56.100 0.123 0.000 1.047 312 R CB -0.042 30.336 30.300 0.130 0.000 0.955 312 R HN 0.456 nan 8.270 nan 0.000 0.481 313 E N 0.016 120.261 120.200 0.076 0.000 2.489 313 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 313 E C -0.235 176.387 176.600 0.036 0.000 1.057 313 E CA 0.163 56.597 56.400 0.056 0.000 0.866 313 E CB 0.546 30.279 29.700 0.054 0.000 0.916 313 E HN 0.202 nan 8.360 nan 0.000 0.500 314 S N -0.987 114.734 115.700 0.035 0.000 2.570 314 S HA 0.272 4.742 4.470 -0.000 0.000 0.270 314 S C 0.495 175.104 174.600 0.015 0.000 1.149 314 S CA -0.998 57.212 58.200 0.017 0.000 0.837 314 S CB 1.872 65.070 63.200 -0.002 0.000 1.124 314 S HN -0.238 nan 8.310 nan 0.000 0.465 315 K N 0.610 121.012 120.400 0.003 0.000 2.032 315 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 315 K C 1.872 178.465 176.600 -0.012 0.000 1.048 315 K CA 1.465 57.751 56.287 -0.002 0.000 0.927 315 K CB -1.013 31.488 32.500 0.001 0.000 0.712 315 K HN 0.592 nan 8.250 nan 0.000 0.441 316 L N 1.707 122.903 121.223 -0.046 0.000 1.989 316 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 316 L C 2.311 179.188 176.870 0.011 0.000 1.071 316 L CA 2.512 57.315 54.840 -0.063 0.000 0.749 316 L CB -1.124 40.802 42.059 -0.220 0.000 0.890 316 L HN 0.406 nan 8.230 nan 0.000 0.431 317 T N -3.574 110.999 114.554 0.031 0.000 2.995 317 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 317 T C 1.993 176.768 174.700 0.125 0.000 1.091 317 T CA 0.863 63.030 62.100 0.111 0.000 1.128 317 T CB -0.429 68.512 68.868 0.121 0.000 0.891 317 T HN 0.358 nan 8.240 nan 0.000 0.492 318 R N 0.527 121.068 120.500 0.068 0.000 2.075 318 R HA 0.197 4.537 4.340 -0.000 0.000 0.232 318 R C 2.437 178.730 176.300 -0.011 0.000 1.126 318 R CA 1.359 57.477 56.100 0.031 0.000 0.963 318 R CB -0.465 29.848 30.300 0.021 0.000 0.858 318 R HN 0.415 nan 8.270 nan 0.000 0.435 319 I N 0.703 121.269 120.570 -0.007 0.000 2.252 319 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 319 I C 1.499 177.607 176.117 -0.016 0.000 1.102 319 I CA 1.262 62.547 61.300 -0.025 0.000 1.385 319 I CB 0.020 38.008 38.000 -0.020 0.000 1.064 319 I HN 0.118 nan 8.210 nan 0.000 0.414 320 L N 0.419 121.659 121.223 0.029 0.000 2.791 320 L HA 0.122 4.462 4.340 -0.000 0.000 0.239 320 L C 2.004 178.910 176.870 0.060 0.000 1.203 320 L CA -0.040 54.839 54.840 0.065 0.000 1.002 320 L CB -0.209 41.956 42.059 0.176 0.000 1.295 320 L HN 0.277 nan 8.230 nan 0.000 0.504 321 Q N 1.145 120.921 119.800 -0.041 0.000 2.096 321 Q HA -0.310 4.030 4.340 -0.000 0.000 0.208 321 Q C 1.516 177.382 176.000 -0.223 0.000 0.993 321 Q CA 2.490 58.142 55.803 -0.251 0.000 0.862 321 Q CB 0.072 28.522 28.738 -0.480 0.000 0.915 321 Q HN 0.450 nan 8.270 nan 0.000 0.416 322 D N -0.944 119.375 120.400 -0.135 0.000 2.350 322 D HA -0.043 4.597 4.640 -0.000 0.000 0.216 322 D C 1.306 177.605 176.300 -0.003 0.000 0.968 322 D CA 0.933 54.883 54.000 -0.083 0.000 0.894 322 D CB 0.058 40.820 40.800 -0.063 0.000 0.909 322 D HN 0.194 nan 8.370 nan 0.000 0.520 323 S N -0.779 114.951 115.700 0.051 0.000 2.496 323 S HA 0.087 4.557 4.470 -0.000 0.000 0.224 323 S C 0.266 174.970 174.600 0.175 0.000 0.996 323 S CA 0.050 58.328 58.200 0.129 0.000 0.927 323 S CB 0.454 63.771 63.200 0.195 0.000 0.774 323 S HN 0.166 nan 8.310 nan 0.000 0.524 324 L N 1.754 123.075 121.223 0.164 0.000 2.371 324 L HA 0.464 4.803 4.340 -0.000 0.000 0.262 324 L C 1.141 178.117 176.870 0.176 0.000 1.054 324 L CA 0.139 55.082 54.840 0.172 0.000 0.924 324 L CB -0.474 41.717 42.059 0.219 0.000 1.295 324 L HN 0.337 nan 8.230 nan 0.000 0.441 325 G N 1.560 110.424 108.800 0.106 0.000 2.141 325 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.242 325 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.242 325 G C 0.509 175.444 174.900 0.058 0.000 0.982 325 G CA 0.096 45.250 45.100 0.090 0.000 0.662 325 G HN 0.824 nan 8.290 nan 0.000 0.527 326 G N -0.931 107.890 108.800 0.034 0.000 2.940 326 G HA2 0.586 4.546 3.960 -0.000 0.000 0.164 326 G HA3 0.586 4.546 3.960 -0.000 0.000 0.164 326 G C 0.603 175.512 174.900 0.015 0.000 1.326 326 G CA -0.347 44.753 45.100 0.001 0.000 1.020 326 G HN 0.303 nan 8.290 nan 0.000 0.586 327 R N -0.421 120.087 120.500 0.012 0.000 2.466 327 R HA 0.243 4.583 4.340 -0.000 0.000 0.279 327 R C -0.225 176.108 176.300 0.054 0.000 0.976 327 R CA 0.006 56.127 56.100 0.034 0.000 1.081 327 R CB 0.510 30.827 30.300 0.028 0.000 1.215 327 R HN 0.254 nan 8.270 nan 0.000 0.546 328 T N 1.062 115.639 114.554 0.039 0.000 2.829 328 T HA 0.333 4.683 4.350 -0.000 0.000 0.282 328 T C 0.262 174.978 174.700 0.028 0.000 0.990 328 T CA -0.513 61.611 62.100 0.041 0.000 1.028 328 T CB 1.358 70.242 68.868 0.027 0.000 0.951 328 T HN 0.292 nan 8.240 nan 0.000 0.460 329 R N 1.907 122.408 120.500 0.001 0.000 2.267 329 R HA 0.566 4.905 4.340 -0.000 0.000 0.319 329 R C 0.174 176.475 176.300 0.001 0.000 1.067 329 R CA -0.450 55.629 56.100 -0.034 0.000 0.936 329 R CB -0.520 29.706 30.300 -0.123 0.000 1.006 329 R HN 0.720 nan 8.270 nan 0.000 0.452 330 T N 1.448 116.023 114.554 0.035 0.000 2.829 330 T HA 0.589 4.939 4.350 -0.000 0.000 0.280 330 T C -0.487 174.272 174.700 0.098 0.000 0.999 330 T CA -0.341 61.815 62.100 0.093 0.000 0.983 330 T CB 1.583 70.560 68.868 0.182 0.000 0.968 330 T HN 0.582 nan 8.240 nan 0.000 0.446 331 S N 2.018 117.790 115.700 0.120 0.000 2.542 331 S HA 0.701 5.170 4.470 -0.000 0.000 0.293 331 S C -0.705 174.019 174.600 0.208 0.000 1.089 331 S CA -0.729 57.545 58.200 0.122 0.000 0.961 331 S CB 1.039 64.283 63.200 0.073 0.000 1.062 331 S HN 0.544 nan 8.310 nan 0.000 0.483 332 I N 2.367 123.040 120.570 0.173 0.000 2.465 332 I HA 0.460 4.630 4.170 -0.000 0.000 0.291 332 I C -1.008 175.184 176.117 0.126 0.000 1.014 332 I CA -0.586 60.828 61.300 0.190 0.000 1.093 332 I CB 1.586 39.644 38.000 0.096 0.000 1.267 332 I HN 0.448 nan 8.210 nan 0.000 0.431 333 I N 5.635 126.289 120.570 0.140 0.000 2.328 333 I HA 0.425 4.595 4.170 -0.000 0.000 0.287 333 I C 0.303 176.479 176.117 0.098 0.000 1.012 333 I CA -0.393 60.966 61.300 0.098 0.000 1.195 333 I CB 1.467 39.517 38.000 0.084 0.000 1.350 333 I HN 0.586 nan 8.210 nan 0.000 0.464 334 A N 4.936 127.775 122.820 0.031 0.000 2.276 334 A HA 0.608 4.928 4.320 -0.000 0.000 0.300 334 A C 0.311 177.903 177.584 0.015 0.000 1.235 334 A CA -0.416 51.648 52.037 0.046 0.000 0.867 334 A CB 0.239 19.200 19.000 -0.064 0.000 1.137 334 A HN 0.705 nan 8.150 nan 0.000 0.527 335 T N 1.001 115.582 114.554 0.044 0.000 2.829 335 T HA 0.693 5.043 4.350 -0.000 0.000 0.282 335 T C -0.046 174.647 174.700 -0.011 0.000 0.990 335 T CA -0.465 61.644 62.100 0.015 0.000 1.028 335 T CB 0.608 69.488 68.868 0.019 0.000 0.951 335 T HN 0.943 nan 8.240 nan 0.000 0.460 336 I N -0.886 119.670 120.570 -0.024 0.000 3.074 336 I HA 0.785 4.955 4.170 -0.000 0.000 0.310 336 I C -0.365 175.714 176.117 -0.063 0.000 1.153 336 I CA -1.183 60.090 61.300 -0.044 0.000 0.993 336 I CB 2.298 40.272 38.000 -0.044 0.000 1.237 336 I HN 0.668 nan 8.210 nan 0.000 0.443 337 S N 2.746 118.389 115.700 -0.094 0.000 2.585 337 S HA 0.556 5.026 4.470 -0.000 0.000 0.277 337 S C -1.702 172.800 174.600 -0.163 0.000 1.241 337 S CA -1.483 56.625 58.200 -0.152 0.000 1.041 337 S CB 1.128 64.216 63.200 -0.187 0.000 0.987 337 S HN 0.681 nan 8.310 nan 0.000 0.512 338 P HA 0.195 nan 4.420 nan 0.000 0.241 338 P C 0.021 177.168 177.300 -0.255 0.000 1.191 338 P CA 0.168 63.165 63.100 -0.172 0.000 0.771 338 P CB -0.104 31.550 31.700 -0.077 0.000 0.929 339 A N 0.704 123.253 122.820 -0.453 0.000 2.327 339 A HA 0.388 4.708 4.320 -0.000 0.000 0.283 339 A C 1.659 179.106 177.584 -0.229 0.000 1.127 339 A CA 0.063 51.827 52.037 -0.455 0.000 0.810 339 A CB 0.467 19.089 19.000 -0.631 0.000 1.066 339 A HN 0.131 nan 8.150 nan 0.000 0.492 340 S N 2.189 117.751 115.700 -0.229 0.000 2.383 340 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 340 S C 1.645 176.166 174.600 -0.131 0.000 1.030 340 S CA 1.697 59.729 58.200 -0.281 0.000 1.002 340 S CB -1.046 61.764 63.200 -0.650 0.000 0.829 340 S HN 1.194 nan 8.310 nan 0.000 0.467 341 L N -0.449 120.718 121.223 -0.094 0.000 2.465 341 L HA 0.243 4.583 4.340 -0.000 0.000 0.224 341 L C 0.994 177.830 176.870 -0.057 0.000 1.145 341 L CA 1.230 56.040 54.840 -0.050 0.000 0.834 341 L CB -0.793 41.248 42.059 -0.029 0.000 0.944 341 L HN 0.132 nan 8.230 nan 0.000 0.451 342 N N -0.075 118.575 118.700 -0.085 0.000 2.235 342 N HA 0.159 4.899 4.740 -0.000 0.000 0.209 342 N C 1.598 177.078 175.510 -0.051 0.000 1.122 342 N CA -0.188 52.818 53.050 -0.073 0.000 0.845 342 N CB 0.381 38.806 38.487 -0.102 0.000 1.004 342 N HN 0.274 nan 8.380 nan 0.000 0.499 343 L N 0.907 122.106 121.223 -0.041 0.000 2.010 343 L HA -0.301 4.039 4.340 -0.000 0.000 0.219 343 L C 1.770 178.643 176.870 0.006 0.000 1.077 343 L CA 1.734 56.565 54.840 -0.015 0.000 0.773 343 L CB -0.023 42.034 42.059 -0.002 0.000 0.892 343 L HN 0.328 nan 8.230 nan 0.000 0.436 344 E N -0.372 119.832 120.200 0.007 0.000 2.072 344 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 344 E C 2.082 178.695 176.600 0.021 0.000 0.985 344 E CA 0.880 57.293 56.400 0.021 0.000 0.801 344 E CB -0.225 29.486 29.700 0.018 0.000 0.750 344 E HN 0.527 nan 8.360 nan 0.000 0.452 345 E N 0.276 120.476 120.200 0.000 0.000 2.106 345 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 345 E C 2.086 178.688 176.600 0.003 0.000 0.984 345 E CA 0.902 57.298 56.400 -0.006 0.000 0.806 345 E CB -0.374 29.304 29.700 -0.036 0.000 0.750 345 E HN 0.203 nan 8.360 nan 0.000 0.458 346 T N 1.784 116.334 114.554 -0.007 0.000 2.777 346 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 346 T C 2.119 176.821 174.700 0.004 0.000 1.040 346 T CA 0.590 62.684 62.100 -0.010 0.000 1.141 346 T CB -0.174 68.681 68.868 -0.023 0.000 0.868 346 T HN 0.076 nan 8.240 nan 0.000 0.444 347 L N 0.869 122.111 121.223 0.031 0.000 2.042 347 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 347 L C 2.880 179.791 176.870 0.069 0.000 1.076 347 L CA 1.250 56.126 54.840 0.059 0.000 0.749 347 L CB -0.643 41.474 42.059 0.097 0.000 0.893 347 L HN 0.301 nan 8.230 nan 0.000 0.432 348 S N -0.869 114.888 115.700 0.094 0.000 2.368 348 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 348 S C 1.989 176.725 174.600 0.227 0.000 1.030 348 S CA 2.077 60.377 58.200 0.167 0.000 0.999 348 S CB -0.200 63.083 63.200 0.138 0.000 0.844 348 S HN 0.421 nan 8.310 nan 0.000 0.459 349 T N 2.776 117.429 114.554 0.165 0.000 2.708 349 T HA 0.015 4.365 4.350 -0.000 0.000 0.266 349 T C 1.731 176.504 174.700 0.121 0.000 1.037 349 T CA 1.558 63.797 62.100 0.232 0.000 1.146 349 T CB -0.403 68.556 68.868 0.152 0.000 0.865 349 T HN 0.339 nan 8.240 nan 0.000 0.435 350 L N 0.656 121.862 121.223 -0.028 0.000 2.093 350 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 350 L C 2.885 179.682 176.870 -0.122 0.000 1.085 350 L CA 1.016 55.744 54.840 -0.186 0.000 0.755 350 L CB -0.497 41.187 42.059 -0.624 0.000 0.904 350 L HN 0.169 nan 8.230 nan 0.000 0.435 351 E N -0.299 119.880 120.200 -0.034 0.000 2.051 351 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 351 E C 2.135 178.772 176.600 0.061 0.000 0.991 351 E CA 1.480 57.933 56.400 0.088 0.000 0.799 351 E CB -0.327 29.434 29.700 0.103 0.000 0.748 351 E HN 0.470 nan 8.360 nan 0.000 0.449 352 Y N 1.017 121.320 120.300 0.005 0.000 2.145 352 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 352 Y C 2.469 178.294 175.900 -0.125 0.000 1.145 352 Y CA 1.510 59.557 58.100 -0.087 0.000 1.148 352 Y CB -0.393 37.959 38.460 -0.180 0.000 0.981 352 Y HN 0.049 nan 8.280 nan 0.000 0.507 353 A N -0.964 121.890 122.820 0.056 0.000 1.902 353 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 353 A C 1.903 179.634 177.584 0.245 0.000 1.181 353 A CA 2.161 54.241 52.037 0.073 0.000 0.623 353 A CB -1.117 17.922 19.000 0.065 0.000 0.818 353 A HN 0.639 nan 8.150 nan 0.000 0.443 354 H N -0.608 118.592 119.070 0.217 0.000 2.389 354 H HA -0.009 4.546 4.556 -0.000 0.000 0.299 354 H C 2.247 177.572 175.328 -0.004 0.000 1.081 354 H CA 1.898 57.997 56.048 0.086 0.000 1.345 354 H CB -0.041 29.738 29.762 0.029 0.000 1.393 354 H HN 0.427 nan 8.280 nan 0.000 0.520 355 R N -0.359 120.145 120.500 0.006 0.000 2.092 355 R HA -0.005 4.334 4.340 -0.000 0.000 0.231 355 R C 2.488 178.717 176.300 -0.118 0.000 1.119 355 R CA 0.978 57.022 56.100 -0.093 0.000 0.970 355 R CB -0.195 30.020 30.300 -0.141 0.000 0.864 355 R HN 0.379 nan 8.270 nan 0.000 0.440 356 A N 2.015 124.779 122.820 -0.094 0.000 2.019 356 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 356 A C 1.798 179.338 177.584 -0.073 0.000 1.164 356 A CA 1.636 53.620 52.037 -0.089 0.000 0.644 356 A CB -0.403 18.537 19.000 -0.100 0.000 0.805 356 A HN 0.416 nan 8.150 nan 0.000 0.449 357 K N -0.769 119.581 120.400 -0.083 0.000 2.555 357 K HA 0.026 4.346 4.320 -0.000 0.000 0.193 357 K C 0.598 177.138 176.600 -0.099 0.000 1.032 357 K CA 0.970 57.212 56.287 -0.075 0.000 1.004 357 K CB -0.165 32.290 32.500 -0.075 0.000 0.804 357 K HN 0.254 nan 8.250 nan 0.000 0.496 358 N N 1.114 119.746 118.700 -0.115 0.000 2.422 358 N HA 0.090 4.830 4.740 -0.000 0.000 0.181 358 N C 0.305 175.779 175.510 -0.060 0.000 1.080 358 N CA 0.275 53.269 53.050 -0.093 0.000 0.893 358 N CB 0.145 38.572 38.487 -0.100 0.000 0.973 358 N HN 0.253 nan 8.380 nan 0.000 0.456 359 I N 1.977 122.517 120.570 -0.052 0.000 2.618 359 I HA -0.039 4.131 4.170 -0.000 0.000 0.284 359 I C 0.232 176.340 176.117 -0.015 0.000 1.146 359 I CA -0.000 61.282 61.300 -0.029 0.000 1.425 359 I CB 0.719 38.705 38.000 -0.023 0.000 1.383 359 I HN -0.071 nan 8.210 nan 0.000 0.562 360 L N 7.718 128.937 121.223 -0.007 0.000 2.265 360 L HA 0.444 4.784 4.340 -0.000 0.000 0.289 360 L C -0.496 176.381 176.870 0.012 0.000 1.033 360 L CA -0.193 54.645 54.840 -0.002 0.000 0.814 360 L CB 0.871 42.927 42.059 -0.005 0.000 1.203 360 L HN 0.603 nan 8.230 nan 0.000 0.423 361 N N 3.584 122.292 118.700 0.013 0.000 2.482 361 N HA 0.541 5.281 4.740 -0.000 0.000 0.279 361 N C -0.207 175.312 175.510 0.015 0.000 1.182 361 N CA -0.265 52.798 53.050 0.021 0.000 0.969 361 N CB 1.267 39.769 38.487 0.025 0.000 1.201 361 N HN 0.520 nan 8.380 nan 0.000 0.523 362 K N 0.782 121.195 120.400 0.022 0.000 2.624 362 K HA 0.435 4.755 4.320 -0.000 0.000 0.200 362 K C -2.790 173.837 176.600 0.046 0.000 1.036 362 K CA -1.631 54.672 56.287 0.027 0.000 1.029 362 K CB 0.141 32.655 32.500 0.024 0.000 1.317 362 K HN 0.378 nan 8.250 nan 0.000 0.555 363 P HA 0.374 nan 4.420 nan 0.000 0.271 363 P C -0.109 177.328 177.300 0.229 0.000 1.220 363 P CA 0.255 63.430 63.100 0.125 0.000 0.768 363 P CB 1.301 33.015 31.700 0.024 0.000 0.848 364 E N 1.356 121.687 120.200 0.218 0.000 2.293 364 E HA 0.643 4.993 4.350 -0.000 0.000 0.270 364 E C -0.128 176.433 176.600 -0.065 0.000 0.879 364 E CA -0.774 55.692 56.400 0.111 0.000 0.756 364 E CB 0.968 30.685 29.700 0.027 0.000 1.208 364 E HN 0.480 nan 8.360 nan 0.000 0.428 365 V N 1.368 121.036 119.914 -0.409 0.000 3.287 365 V HA 0.366 4.486 4.120 -0.000 0.000 0.306 365 V C 0.552 176.488 176.094 -0.263 0.000 1.103 365 V CA -0.349 61.583 62.300 -0.614 0.000 1.159 365 V CB 0.393 31.833 31.823 -0.639 0.000 1.036 365 V HN 0.781 nan 8.190 nan 0.000 0.487 366 N N 1.973 120.540 118.700 -0.221 0.000 2.513 366 N HA 0.676 5.416 4.740 -0.000 0.000 0.274 366 N C -0.044 175.393 175.510 -0.122 0.000 1.189 366 N CA 0.956 53.925 53.050 -0.136 0.000 0.975 366 N CB 1.468 39.881 38.487 -0.124 0.000 1.157 366 N HN 1.318 nan 8.380 nan 0.000 0.465 367 Q N 0.000 119.748 119.800 -0.087 0.000 2.315 367 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 367 Q CA 0.000 nan 55.803 nan 0.000 1.022 367 Q CB 0.000 nan 28.738 nan 0.000 1.108 367 Q HN 0.000 nan 8.270 nan 0.000 0.481