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 3hgt_1_B DATA FIRST_RESID 27 DATA SEQUENCE TSGDYWLPTT MSLYQKELTD QIVSLHYSDI LRYFETSHYK EDVILESMKT DATA SEQUENCE MCLNGSLVAT HPYLLIDHYM PKSLITRDVP AHLAENSGKF SVLRDLINLV DATA SEQUENCE QEYETETAIV CRPGRTMDLL EALLLGNKVH IKRYDGHSIX XXXXXXDFSC DATA SEQUENCE TVHLFSSEGI NFTKYPIKSK ARFDMLICLD TTVDTSQKDI QYLLQYKXXX DATA SEQUENCE XXXXXXAPIV RLVAINSIDH CRLFFGKKFD KNSREYLENV TAAMVILRDR DATA SEQUENCE LGTLPPDLRP IYSQKLHYLV EWLENPTVPW PLPDIYPLKQ YTSMDVERSL DATA SEQUENCE LT 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 27 T HA 0.000 nan 4.350 nan 0.000 0.228 27 T C 0.000 174.896 174.700 0.327 0.000 1.109 27 T CA 0.000 62.313 62.100 0.355 0.000 1.349 27 T CB 0.000 69.167 68.868 0.498 0.000 0.612 28 S N 0.068 115.934 115.700 0.276 0.000 2.548 28 S HA 0.454 4.921 4.470 -0.006 0.000 0.215 28 S C 1.832 176.359 174.600 -0.121 0.000 0.976 28 S CA 0.967 59.189 58.200 0.038 0.000 0.908 28 S CB 0.083 63.266 63.200 -0.028 0.000 0.781 28 S HN 2.187 nan 8.310 nan 0.000 0.519 29 G N 0.948 109.565 108.800 -0.305 0.000 2.176 29 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.253 29 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.253 29 G C -0.345 174.070 174.900 -0.807 0.000 0.979 29 G CA 0.207 45.035 45.100 -0.453 0.000 0.641 29 G HN 0.599 nan 8.290 nan 0.000 0.530 30 D N 0.031 119.796 120.400 -1.058 0.000 2.421 30 D HA 0.579 5.215 4.640 -0.006 0.000 0.254 30 D C -0.854 174.967 176.300 -0.798 0.000 1.238 30 D CA -0.443 53.103 54.000 -0.755 0.000 0.919 30 D CB 0.530 41.114 40.800 -0.360 0.000 1.152 30 D HN 0.133 nan 8.370 nan 0.000 0.552 31 Y N 1.920 121.949 120.300 -0.452 0.000 2.485 31 Y HA 0.499 5.046 4.550 -0.006 0.000 0.345 31 Y C 0.181 175.810 175.900 -0.451 0.000 0.998 31 Y CA -1.390 56.232 58.100 -0.796 0.000 1.059 31 Y CB 0.995 38.202 38.460 -2.089 0.000 1.234 31 Y HN 0.220 nan 8.280 nan 0.000 0.461 32 W N 3.701 124.813 121.300 -0.313 0.000 2.449 32 W HA 0.686 5.343 4.660 -0.005 0.000 0.331 32 W C -2.022 174.531 176.519 0.056 0.000 1.119 32 W CA -1.996 55.272 57.345 -0.128 0.000 1.240 32 W CB 1.097 30.505 29.460 -0.088 0.000 1.251 32 W HN 0.508 nan 8.180 nan 0.000 0.576 33 L N 6.474 127.643 121.223 -0.089 0.000 2.366 33 L HA 0.485 4.821 4.340 -0.006 0.000 0.266 33 L C -2.441 174.284 176.870 -0.243 0.000 1.010 33 L CA -2.408 52.364 54.840 -0.113 0.000 0.879 33 L CB 0.885 42.987 42.059 0.072 0.000 1.228 33 L HN 0.112 nan 8.230 nan 0.000 0.439 34 P HA 0.244 nan 4.420 nan 0.000 0.266 34 P C -0.649 176.561 177.300 -0.151 0.000 1.195 34 P CA 0.042 62.838 63.100 -0.507 0.000 0.768 34 P CB 0.668 31.887 31.700 -0.802 0.000 0.838 35 T N -0.981 113.513 114.554 -0.100 0.000 2.907 35 T HA 0.678 5.024 4.350 -0.006 0.000 0.290 35 T C 0.099 174.745 174.700 -0.090 0.000 1.066 35 T CA -0.567 61.509 62.100 -0.039 0.000 1.012 35 T CB 0.955 69.851 68.868 0.046 0.000 1.184 35 T HN 0.394 nan 8.240 nan 0.000 0.522 36 T N -0.077 114.430 114.554 -0.078 0.000 2.814 36 T HA 0.673 5.020 4.350 -0.006 0.000 0.284 36 T C 0.132 174.803 174.700 -0.049 0.000 0.998 36 T CA -1.018 61.035 62.100 -0.078 0.000 0.935 36 T CB 0.485 69.303 68.868 -0.083 0.000 1.167 36 T HN 0.667 nan 8.240 nan 0.000 0.545 37 M N 1.405 120.972 119.600 -0.056 0.000 2.464 37 M HA 0.397 4.873 4.480 -0.006 0.000 0.308 37 M C 0.313 176.569 176.300 -0.074 0.000 1.127 37 M CA -0.734 54.524 55.300 -0.071 0.000 0.913 37 M CB 2.188 34.747 32.600 -0.067 0.000 1.689 37 M HN 0.906 nan 8.290 nan 0.000 0.445 38 S N 0.860 116.500 115.700 -0.100 0.000 2.580 38 S HA 0.105 4.571 4.470 -0.006 0.000 0.266 38 S C 0.997 175.564 174.600 -0.055 0.000 1.354 38 S CA -0.384 57.767 58.200 -0.081 0.000 1.008 38 S CB 0.539 63.670 63.200 -0.115 0.000 0.898 38 S HN 0.668 nan 8.310 nan 0.000 0.555 39 L N 3.184 124.393 121.223 -0.023 0.000 2.046 39 L HA 0.002 4.339 4.340 -0.006 0.000 0.208 39 L C 2.030 178.919 176.870 0.033 0.000 1.077 39 L CA 2.112 56.950 54.840 -0.004 0.000 0.747 39 L CB -1.393 40.665 42.059 -0.002 0.000 0.896 39 L HN 0.905 nan 8.230 nan 0.000 0.432 40 Y N 0.489 120.718 120.300 -0.119 0.000 2.181 40 Y HA -0.246 4.303 4.550 -0.001 0.000 0.288 40 Y C 2.570 178.385 175.900 -0.141 0.000 1.146 40 Y CA 2.067 60.086 58.100 -0.135 0.000 1.164 40 Y CB -0.551 37.803 38.460 -0.177 0.000 0.982 40 Y HN 0.427 nan 8.280 nan 0.000 0.515 41 Q N -0.122 119.521 119.800 -0.262 0.000 2.124 41 Q HA -0.186 4.151 4.340 -0.006 0.000 0.202 41 Q C 2.195 178.074 176.000 -0.203 0.000 0.977 41 Q CA 1.648 57.252 55.803 -0.332 0.000 0.850 41 Q CB -0.052 28.525 28.738 -0.268 0.000 0.901 41 Q HN 0.473 nan 8.270 nan 0.000 0.429 42 K N 0.201 120.530 120.400 -0.119 0.000 2.057 42 K HA -0.126 4.191 4.320 -0.006 0.000 0.206 42 K C 1.966 178.528 176.600 -0.063 0.000 1.050 42 K CA 0.927 57.168 56.287 -0.075 0.000 0.935 42 K CB 0.111 32.583 32.500 -0.047 0.000 0.715 42 K HN 0.133 nan 8.250 nan 0.000 0.439 43 E N 1.105 121.278 120.200 -0.045 0.000 2.072 43 E HA -0.136 4.210 4.350 -0.006 0.000 0.191 43 E C 2.159 178.738 176.600 -0.035 0.000 0.985 43 E CA 0.756 57.148 56.400 -0.014 0.000 0.801 43 E CB -0.190 29.536 29.700 0.043 0.000 0.750 43 E HN 0.278 nan 8.360 nan 0.000 0.452 44 L N 0.960 122.118 121.223 -0.108 0.000 2.079 44 L HA -0.194 4.142 4.340 -0.006 0.000 0.210 44 L C 2.430 179.243 176.870 -0.094 0.000 1.081 44 L CA 1.413 56.170 54.840 -0.138 0.000 0.752 44 L CB -0.441 41.416 42.059 -0.336 0.000 0.896 44 L HN 0.171 nan 8.230 nan 0.000 0.433 45 T N -1.652 112.841 114.554 -0.101 0.000 2.821 45 T HA -0.205 4.141 4.350 -0.006 0.000 0.267 45 T C 1.431 176.109 174.700 -0.037 0.000 1.046 45 T CA 1.495 63.553 62.100 -0.069 0.000 1.139 45 T CB -0.217 68.609 68.868 -0.070 0.000 0.871 45 T HN 0.326 nan 8.240 nan 0.000 0.454 46 D N 0.792 121.174 120.400 -0.030 0.000 2.178 46 D HA -0.081 4.556 4.640 -0.006 0.000 0.201 46 D C 2.270 178.574 176.300 0.007 0.000 0.980 46 D CA 1.098 55.092 54.000 -0.011 0.000 0.842 46 D CB -0.024 40.769 40.800 -0.012 0.000 0.948 46 D HN 0.381 nan 8.370 nan 0.000 0.472 47 Q N -0.532 119.272 119.800 0.008 0.000 2.083 47 Q HA -0.025 4.312 4.340 -0.006 0.000 0.198 47 Q C 2.404 178.437 176.000 0.056 0.000 0.969 47 Q CA 0.777 56.598 55.803 0.030 0.000 0.838 47 Q CB 0.082 28.839 28.738 0.032 0.000 0.900 47 Q HN 0.406 nan 8.270 nan 0.000 0.436 48 I N -0.071 120.522 120.570 0.039 0.000 2.163 48 I HA -0.295 3.872 4.170 -0.006 0.000 0.243 48 I C 2.202 178.377 176.117 0.096 0.000 1.085 48 I CA 0.935 62.274 61.300 0.065 0.000 1.347 48 I CB -0.355 37.635 38.000 -0.017 0.000 1.044 48 I HN 0.051 nan 8.210 nan 0.000 0.408 49 V N 0.338 120.275 119.914 0.038 0.000 2.287 49 V HA -0.310 3.807 4.120 -0.006 0.000 0.248 49 V C 2.527 178.706 176.094 0.141 0.000 1.053 49 V CA 2.367 64.701 62.300 0.058 0.000 1.027 49 V CB -0.687 31.153 31.823 0.029 0.000 0.646 49 V HN 0.399 nan 8.190 nan 0.000 0.447 50 S N -0.112 115.657 115.700 0.115 0.000 2.382 50 S HA -0.128 4.339 4.470 -0.006 0.000 0.228 50 S C 1.842 176.530 174.600 0.147 0.000 1.027 50 S CA 1.157 59.428 58.200 0.119 0.000 0.991 50 S CB -0.382 62.845 63.200 0.046 0.000 0.823 50 S HN 0.348 nan 8.310 nan 0.000 0.469 51 L N 1.145 122.458 121.223 0.149 0.000 2.187 51 L HA -0.108 4.228 4.340 -0.006 0.000 0.213 51 L C 1.708 178.604 176.870 0.044 0.000 1.100 51 L CA 1.660 56.561 54.840 0.102 0.000 0.765 51 L CB -0.711 41.421 42.059 0.122 0.000 0.904 51 L HN 0.468 nan 8.230 nan 0.000 0.437 52 H N -3.253 115.864 119.070 0.078 0.000 2.542 52 H HA 0.017 4.569 4.556 -0.006 0.000 0.283 52 H C 1.450 176.831 175.328 0.088 0.000 1.059 52 H CA -0.016 56.068 56.048 0.059 0.000 1.162 52 H CB 0.356 30.128 29.762 0.016 0.000 1.539 52 H HN 0.297 nan 8.280 nan 0.000 0.543 53 Y N 1.920 122.280 120.300 0.100 0.000 2.040 53 Y HA -0.357 4.190 4.550 -0.006 0.000 0.275 53 Y C 2.649 178.593 175.900 0.072 0.000 1.171 53 Y CA 2.098 60.242 58.100 0.073 0.000 1.123 53 Y CB -0.370 38.117 38.460 0.044 0.000 0.963 53 Y HN 0.042 nan 8.280 nan 0.000 0.493 54 S N -0.091 115.593 115.700 -0.026 0.000 2.359 54 S HA -0.209 4.258 4.470 -0.006 0.000 0.224 54 S C 1.645 176.193 174.600 -0.086 0.000 1.035 54 S CA 1.728 59.850 58.200 -0.130 0.000 1.018 54 S CB -0.607 62.624 63.200 0.052 0.000 0.876 54 S HN 0.677 nan 8.310 nan 0.000 0.448 55 D N 1.120 121.515 120.400 -0.008 0.000 2.149 55 D HA -0.065 4.572 4.640 -0.006 0.000 0.198 55 D C 1.802 178.131 176.300 0.049 0.000 0.990 55 D CA 0.978 54.993 54.000 0.025 0.000 0.839 55 D CB -0.402 40.425 40.800 0.046 0.000 0.948 55 D HN 0.468 nan 8.370 nan 0.000 0.460 56 I N 0.328 120.926 120.570 0.048 0.000 2.252 56 I HA -0.207 3.960 4.170 -0.006 0.000 0.245 56 I C 2.412 178.662 176.117 0.222 0.000 1.102 56 I CA 0.664 62.040 61.300 0.126 0.000 1.385 56 I CB -0.118 37.960 38.000 0.130 0.000 1.064 56 I HN -0.034 nan 8.210 nan 0.000 0.414 57 L N 0.038 121.279 121.223 0.030 0.000 2.056 57 L HA -0.182 4.154 4.340 -0.006 0.000 0.207 57 L C 2.760 179.669 176.870 0.065 0.000 1.078 57 L CA 1.087 55.939 54.840 0.021 0.000 0.749 57 L CB -0.480 41.469 42.059 -0.183 0.000 0.901 57 L HN 0.156 nan 8.230 nan 0.000 0.433 58 R N -0.394 120.124 120.500 0.029 0.000 2.105 58 R HA -0.255 4.082 4.340 -0.006 0.000 0.239 58 R C 2.284 178.610 176.300 0.044 0.000 1.135 58 R CA 1.709 57.831 56.100 0.036 0.000 0.967 58 R CB -0.742 29.575 30.300 0.028 0.000 0.861 58 R HN 0.350 nan 8.270 nan 0.000 0.442 59 Y N -0.691 119.555 120.300 -0.089 0.000 2.145 59 Y HA -0.191 4.356 4.550 -0.005 0.000 0.286 59 Y C 1.393 177.117 175.900 -0.294 0.000 1.145 59 Y CA 1.926 59.889 58.100 -0.229 0.000 1.148 59 Y CB -0.230 38.021 38.460 -0.348 0.000 0.981 59 Y HN 0.057 nan 8.280 nan 0.000 0.507 60 F N 0.283 120.223 119.950 -0.017 0.000 2.416 60 F HA 0.024 4.547 4.527 -0.006 0.000 0.296 60 F C 2.268 178.012 175.800 -0.093 0.000 1.099 60 F CA 1.098 59.037 58.000 -0.102 0.000 1.427 60 F CB -0.516 38.487 39.000 0.004 0.000 1.079 60 F HN 0.154 nan 8.300 nan 0.000 0.536 61 E N 0.857 121.112 120.200 0.092 0.000 1.998 61 E HA -0.183 4.163 4.350 -0.006 0.000 0.196 61 E C 1.436 178.045 176.600 0.015 0.000 1.003 61 E CA 2.021 58.450 56.400 0.048 0.000 0.829 61 E CB -0.639 29.084 29.700 0.037 0.000 0.777 61 E HN 0.170 nan 8.360 nan 0.000 0.460 62 T N 0.546 115.099 114.554 -0.001 0.000 3.792 62 T HA 0.161 4.507 4.350 -0.006 0.000 0.233 62 T C -0.029 174.657 174.700 -0.023 0.000 0.860 62 T CA 0.102 62.212 62.100 0.017 0.000 0.915 62 T CB -1.085 67.821 68.868 0.064 0.000 1.216 62 T HN 0.217 nan 8.240 nan 0.000 0.664 63 S N 2.108 117.768 115.700 -0.066 0.000 2.571 63 S HA 0.088 4.555 4.470 -0.006 0.000 0.297 63 S C 0.224 174.842 174.600 0.031 0.000 1.234 63 S CA -0.452 57.672 58.200 -0.127 0.000 1.120 63 S CB -0.383 62.753 63.200 -0.108 0.000 0.923 63 S HN 0.718 nan 8.310 nan 0.000 0.504 64 H N 1.129 120.147 119.070 -0.086 0.000 3.151 64 H HA -0.143 4.410 4.556 -0.006 0.000 0.236 64 H C -0.828 174.553 175.328 0.087 0.000 1.243 64 H CA 0.825 56.863 56.048 -0.017 0.000 1.165 64 H CB -1.538 28.217 29.762 -0.012 0.000 1.212 64 H HN 0.905 nan 8.280 nan 0.000 0.338 65 Y N 1.370 121.672 120.300 0.003 0.000 2.811 65 Y HA 0.090 4.637 4.550 -0.005 0.000 0.256 65 Y C -0.409 175.471 175.900 -0.033 0.000 1.135 65 Y CA 1.687 59.787 58.100 0.000 0.000 1.178 65 Y CB 0.233 38.692 38.460 -0.001 0.000 1.385 65 Y HN 0.122 nan 8.280 nan 0.000 0.498 66 K N 2.797 123.023 120.400 -0.290 0.000 5.934 66 K HA -0.238 4.079 4.320 -0.006 0.000 0.500 66 K C -0.740 175.504 176.600 -0.593 0.000 1.231 66 K CA 1.206 57.277 56.287 -0.360 0.000 1.388 66 K CB -1.961 30.399 32.500 -0.233 0.000 1.841 66 K HN 0.680 nan 8.250 nan 0.000 0.357 67 E N 2.700 122.592 120.200 -0.514 0.000 2.384 67 E HA 0.043 4.389 4.350 -0.006 0.000 0.266 67 E C -0.088 176.396 176.600 -0.193 0.000 1.012 67 E CA -0.602 55.560 56.400 -0.397 0.000 0.901 67 E CB 0.742 30.363 29.700 -0.132 0.000 0.967 67 E HN 0.355 nan 8.360 nan 0.000 0.435 68 D N 2.600 122.908 120.400 -0.154 0.000 2.219 68 D HA -0.128 4.509 4.640 -0.006 0.000 0.205 68 D C 1.869 178.144 176.300 -0.042 0.000 0.970 68 D CA 0.933 54.884 54.000 -0.082 0.000 0.851 68 D CB 0.084 40.849 40.800 -0.060 0.000 0.943 68 D HN 0.368 nan 8.370 nan 0.000 0.488 69 V N 1.404 121.299 119.914 -0.032 0.000 2.317 69 V HA -0.249 3.867 4.120 -0.006 0.000 0.251 69 V C 2.403 178.492 176.094 -0.009 0.000 1.065 69 V CA 1.222 63.514 62.300 -0.013 0.000 1.049 69 V CB -0.261 31.560 31.823 -0.004 0.000 0.651 69 V HN 0.197 nan 8.190 nan 0.000 0.450 70 I N -1.083 119.480 120.570 -0.012 0.000 2.494 70 I HA -0.008 4.159 4.170 -0.006 0.000 0.250 70 I C 2.346 178.472 176.117 0.014 0.000 1.112 70 I CA 1.030 62.338 61.300 0.013 0.000 1.438 70 I CB -0.747 37.274 38.000 0.036 0.000 1.111 70 I HN 0.263 nan 8.210 nan 0.000 0.431 71 L N 0.583 121.811 121.223 0.008 0.000 2.013 71 L HA -0.263 4.074 4.340 -0.006 0.000 0.212 71 L C 2.486 179.333 176.870 -0.038 0.000 1.073 71 L CA 1.700 56.543 54.840 0.005 0.000 0.753 71 L CB -0.286 41.763 42.059 -0.017 0.000 0.890 71 L HN 0.299 nan 8.230 nan 0.000 0.432 72 E N -1.268 118.918 120.200 -0.023 0.000 2.285 72 E HA -0.139 4.208 4.350 -0.006 0.000 0.194 72 E C 2.216 178.819 176.600 0.004 0.000 0.997 72 E CA 0.487 56.879 56.400 -0.013 0.000 0.845 72 E CB 0.294 29.992 29.700 -0.003 0.000 0.782 72 E HN 0.317 nan 8.360 nan 0.000 0.491 73 S N 0.185 115.894 115.700 0.016 0.000 2.402 73 S HA -0.090 4.376 4.470 -0.006 0.000 0.229 73 S C 1.792 176.440 174.600 0.079 0.000 1.021 73 S CA 0.761 59.019 58.200 0.097 0.000 0.974 73 S CB 0.059 63.308 63.200 0.082 0.000 0.800 73 S HN 0.250 nan 8.310 nan 0.000 0.484 74 M N 1.035 120.574 119.600 -0.102 0.000 2.200 74 M HA 0.047 4.524 4.480 -0.006 0.000 0.265 74 M C 2.043 178.227 176.300 -0.193 0.000 1.066 74 M CA 1.237 56.383 55.300 -0.258 0.000 1.127 74 M CB -1.150 31.110 32.600 -0.566 0.000 1.379 74 M HN 0.214 nan 8.290 nan 0.000 0.420 75 K N 0.390 120.719 120.400 -0.119 0.000 2.002 75 K HA -0.164 4.153 4.320 -0.006 0.000 0.209 75 K C 2.033 178.601 176.600 -0.054 0.000 1.048 75 K CA 2.187 58.433 56.287 -0.069 0.000 0.930 75 K CB -0.106 32.375 32.500 -0.031 0.000 0.714 75 K HN 0.460 nan 8.250 nan 0.000 0.438 76 T N -0.641 113.899 114.554 -0.023 0.000 2.867 76 T HA -0.173 4.174 4.350 -0.006 0.000 0.268 76 T C 1.897 176.551 174.700 -0.076 0.000 1.057 76 T CA 1.217 63.318 62.100 0.002 0.000 1.136 76 T CB -0.154 68.763 68.868 0.081 0.000 0.874 76 T HN 0.219 nan 8.240 nan 0.000 0.466 77 M N 0.347 119.802 119.600 -0.241 0.000 2.086 77 M HA -0.064 4.413 4.480 -0.006 0.000 0.261 77 M C 2.225 178.381 176.300 -0.240 0.000 1.067 77 M CA 1.741 56.745 55.300 -0.493 0.000 1.116 77 M CB -0.687 31.436 32.600 -0.794 0.000 1.348 77 M HN 0.443 nan 8.290 nan 0.000 0.407 78 C N 0.371 119.571 119.300 -0.167 0.000 2.440 78 C HA -0.133 4.324 4.460 -0.006 0.000 0.278 78 C C 2.593 177.555 174.990 -0.047 0.000 1.295 78 C CA 0.649 59.612 59.018 -0.091 0.000 1.738 78 C CB -1.314 26.384 27.740 -0.070 0.000 1.987 78 C HN 0.687 nan 8.230 nan 0.000 0.492 79 L N 2.144 123.343 121.223 -0.039 0.000 1.994 79 L HA -0.085 4.251 4.340 -0.006 0.000 0.208 79 L C 2.055 178.916 176.870 -0.015 0.000 1.071 79 L CA 2.071 56.905 54.840 -0.010 0.000 0.745 79 L CB -1.022 41.037 42.059 0.001 0.000 0.892 79 L HN 0.221 nan 8.230 nan 0.000 0.431 80 N N 0.373 119.055 118.700 -0.031 0.000 2.120 80 N HA -0.118 4.619 4.740 -0.006 0.000 0.188 80 N C 1.824 177.306 175.510 -0.046 0.000 1.024 80 N CA 1.524 54.557 53.050 -0.028 0.000 0.852 80 N CB -1.015 37.459 38.487 -0.022 0.000 1.003 80 N HN 0.551 nan 8.380 nan 0.000 0.424 81 G N -0.587 108.175 108.800 -0.063 0.000 2.432 81 G HA2 -0.184 3.772 3.960 -0.006 0.000 0.219 81 G HA3 -0.184 3.772 3.960 -0.006 0.000 0.219 81 G C 1.752 176.630 174.900 -0.037 0.000 1.135 81 G CA 0.900 45.965 45.100 -0.059 0.000 0.767 81 G HN 0.285 nan 8.290 nan 0.000 0.550 82 S N -0.050 115.639 115.700 -0.017 0.000 2.395 82 S HA 0.092 4.559 4.470 -0.006 0.000 0.225 82 S C 2.325 176.929 174.600 0.007 0.000 1.027 82 S CA 0.359 58.564 58.200 0.009 0.000 0.965 82 S CB -0.122 63.095 63.200 0.029 0.000 0.812 82 S HN 0.332 nan 8.310 nan 0.000 0.482 83 L N 0.939 122.162 121.223 -0.001 0.000 2.017 83 L HA -0.089 4.247 4.340 -0.006 0.000 0.208 83 L C 2.310 179.158 176.870 -0.037 0.000 1.073 83 L CA 0.954 55.796 54.840 0.002 0.000 0.745 83 L CB -0.833 41.232 42.059 0.011 0.000 0.894 83 L HN 0.179 nan 8.230 nan 0.000 0.432 84 V N 0.328 120.193 119.914 -0.081 0.000 2.332 84 V HA -0.325 3.792 4.120 -0.006 0.000 0.248 84 V C 2.802 178.796 176.094 -0.167 0.000 1.055 84 V CA 1.831 64.031 62.300 -0.166 0.000 1.038 84 V CB -1.073 30.633 31.823 -0.195 0.000 0.651 84 V HN 0.506 nan 8.190 nan 0.000 0.450 85 A N 0.578 123.342 122.820 -0.094 0.000 1.978 85 A HA -0.249 4.067 4.320 -0.006 0.000 0.220 85 A C 2.462 180.016 177.584 -0.050 0.000 1.170 85 A CA 2.727 54.727 52.037 -0.062 0.000 0.636 85 A CB -0.739 18.258 19.000 -0.005 0.000 0.810 85 A HN 0.688 nan 8.150 nan 0.000 0.448 86 T N -4.880 109.655 114.554 -0.031 0.000 2.953 86 T HA 0.234 4.581 4.350 -0.006 0.000 0.247 86 T C 0.562 175.175 174.700 -0.144 0.000 1.029 86 T CA 1.090 63.202 62.100 0.020 0.000 1.144 86 T CB -0.147 68.794 68.868 0.122 0.000 0.870 86 T HN 0.548 nan 8.240 nan 0.000 0.446 87 H N 0.085 118.993 119.070 -0.270 0.000 3.151 87 H HA 0.349 4.900 4.556 -0.009 0.000 0.333 87 H C -2.687 172.476 175.328 -0.275 0.000 1.093 87 H CA -1.188 54.614 56.048 -0.411 0.000 1.342 87 H CB 2.029 31.426 29.762 -0.609 0.000 1.983 87 H HN -0.209 nan 8.280 nan 0.000 0.503 88 P HA -0.182 nan 4.420 nan 0.000 0.218 88 P C 0.756 178.032 177.300 -0.040 0.000 1.146 88 P CA 1.166 64.050 63.100 -0.360 0.000 0.813 88 P CB 0.059 31.372 31.700 -0.645 0.000 0.778 89 Y N -0.941 119.498 120.300 0.231 0.000 2.439 89 Y HA -0.025 4.517 4.550 -0.013 0.000 0.292 89 Y C 2.119 178.064 175.900 0.076 0.000 1.130 89 Y CA 0.301 58.500 58.100 0.164 0.000 1.254 89 Y CB -1.286 37.254 38.460 0.134 0.000 1.000 89 Y HN -0.065 nan 8.280 nan 0.000 0.554 90 L N -1.335 120.012 121.223 0.207 0.000 2.362 90 L HA -0.167 4.170 4.340 -0.006 0.000 0.219 90 L C 1.930 178.853 176.870 0.088 0.000 1.134 90 L CA 0.747 55.658 54.840 0.118 0.000 0.807 90 L CB -0.208 41.901 42.059 0.085 0.000 0.927 90 L HN 0.239 nan 8.230 nan 0.000 0.447 91 L N -1.142 120.129 121.223 0.080 0.000 2.433 91 L HA 0.293 4.630 4.340 -0.006 0.000 0.200 91 L C 0.648 177.578 176.870 0.099 0.000 1.059 91 L CA 0.872 55.748 54.840 0.060 0.000 0.835 91 L CB 0.685 42.747 42.059 0.004 0.000 1.076 91 L HN -0.093 nan 8.230 nan 0.000 0.481 92 I N 0.282 120.927 120.570 0.125 0.000 2.464 92 I HA 0.182 4.348 4.170 -0.006 0.000 0.277 92 I C 0.080 176.312 176.117 0.192 0.000 1.040 92 I CA -0.357 61.034 61.300 0.151 0.000 1.153 92 I CB 1.303 39.378 38.000 0.125 0.000 1.274 92 I HN 0.033 nan 8.210 nan 0.000 0.469 93 D N 2.793 123.308 120.400 0.192 0.000 2.097 93 D HA -0.114 4.522 4.640 -0.006 0.000 0.195 93 D C 0.801 177.184 176.300 0.138 0.000 0.989 93 D CA 1.532 55.629 54.000 0.161 0.000 0.827 93 D CB -0.037 40.842 40.800 0.132 0.000 0.966 93 D HN 0.672 nan 8.370 nan 0.000 0.456 94 H N -2.858 116.282 119.070 0.117 0.000 2.822 94 H HA 0.068 4.618 4.556 -0.010 0.000 0.373 94 H C 0.011 175.444 175.328 0.176 0.000 1.223 94 H CA -0.303 55.754 56.048 0.014 0.000 1.436 94 H CB 0.121 29.804 29.762 -0.132 0.000 1.439 94 H HN 0.037 nan 8.280 nan 0.000 0.618 95 Y N -3.589 116.798 120.300 0.145 0.000 4.893 95 Y HA -0.355 4.177 4.550 -0.030 0.000 0.257 95 Y C 0.993 176.949 175.900 0.094 0.000 0.958 95 Y CA 0.933 59.099 58.100 0.111 0.000 1.897 95 Y CB -1.718 36.804 38.460 0.104 0.000 1.352 95 Y HN 0.792 nan 8.280 nan 0.000 0.499 96 M N 3.175 122.821 119.600 0.076 0.000 2.219 96 M HA 0.251 4.728 4.480 -0.006 0.000 0.353 96 M C -1.948 174.256 176.300 -0.161 0.000 1.304 96 M CA -1.257 53.851 55.300 -0.320 0.000 1.115 96 M CB 0.612 32.840 32.600 -0.621 0.000 1.664 96 M HN -0.168 nan 8.290 nan 0.000 0.459 97 P HA -0.007 nan 4.420 nan 0.000 0.262 97 P C -0.380 176.875 177.300 -0.075 0.000 1.182 97 P CA 0.356 63.413 63.100 -0.071 0.000 0.761 97 P CB 0.372 32.045 31.700 -0.045 0.000 0.795 98 K N 0.553 120.925 120.400 -0.047 0.000 2.147 98 K HA -0.043 4.273 4.320 -0.006 0.000 0.205 98 K C 0.839 177.417 176.600 -0.036 0.000 1.049 98 K CA 1.093 57.355 56.287 -0.041 0.000 0.936 98 K CB 0.025 32.508 32.500 -0.028 0.000 0.722 98 K HN 0.341 nan 8.250 nan 0.000 0.446 99 S N 0.352 116.034 115.700 -0.030 0.000 2.552 99 S HA 0.330 4.797 4.470 -0.006 0.000 0.314 99 S C 0.293 174.884 174.600 -0.015 0.000 1.099 99 S CA -0.716 57.472 58.200 -0.021 0.000 1.070 99 S CB 0.850 64.042 63.200 -0.012 0.000 0.998 99 S HN 0.130 nan 8.310 nan 0.000 0.474 100 L N 5.410 126.625 121.223 -0.014 0.000 2.629 100 L HA 0.376 4.713 4.340 -0.006 0.000 0.230 100 L C 1.127 178.004 176.870 0.011 0.000 1.151 100 L CA 0.280 55.120 54.840 0.001 0.000 0.924 100 L CB -0.093 41.959 42.059 -0.011 0.000 1.137 100 L HN 0.684 nan 8.230 nan 0.000 0.457 101 I N -0.838 119.735 120.570 0.006 0.000 4.035 101 I HA -0.007 4.160 4.170 -0.006 0.000 0.321 101 I C 1.147 177.271 176.117 0.012 0.000 1.289 101 I CA 0.144 61.449 61.300 0.008 0.000 1.236 101 I CB 0.593 38.595 38.000 0.004 0.000 1.076 101 I HN 0.247 nan 8.210 nan 0.000 0.418 102 T N -1.023 113.538 114.554 0.013 0.000 2.856 102 T HA 0.001 4.348 4.350 -0.006 0.000 0.306 102 T C 1.315 176.028 174.700 0.021 0.000 1.062 102 T CA -0.500 61.608 62.100 0.014 0.000 1.083 102 T CB 0.844 69.717 68.868 0.008 0.000 0.984 102 T HN 0.363 nan 8.240 nan 0.000 0.542 103 R N 1.221 121.733 120.500 0.020 0.000 2.193 103 R HA -0.141 4.196 4.340 -0.006 0.000 0.229 103 R C 1.390 177.710 176.300 0.034 0.000 1.110 103 R CA 1.888 58.002 56.100 0.024 0.000 0.988 103 R CB -0.562 29.750 30.300 0.020 0.000 0.871 103 R HN 0.851 nan 8.270 nan 0.000 0.458 104 D N 0.410 120.832 120.400 0.036 0.000 2.289 104 D HA -0.079 4.557 4.640 -0.006 0.000 0.207 104 D C 1.840 178.198 176.300 0.096 0.000 0.966 104 D CA 0.478 54.509 54.000 0.052 0.000 0.868 104 D CB -0.167 40.650 40.800 0.028 0.000 0.943 104 D HN 0.200 nan 8.370 nan 0.000 0.514 105 V N 2.058 122.028 119.914 0.094 0.000 2.255 105 V HA -0.202 3.915 4.120 -0.006 0.000 0.247 105 V C -0.380 175.820 176.094 0.177 0.000 1.051 105 V CA 2.141 64.534 62.300 0.154 0.000 1.018 105 V CB -1.499 30.388 31.823 0.106 0.000 0.641 105 V HN 0.178 nan 8.190 nan 0.000 0.445 106 P HA -0.201 nan 4.420 nan 0.000 0.216 106 P C 1.595 178.972 177.300 0.129 0.000 1.153 106 P CA 2.258 65.418 63.100 0.101 0.000 0.858 106 P CB -0.147 31.580 31.700 0.046 0.000 0.789 107 A N -1.422 121.472 122.820 0.124 0.000 1.970 107 A HA -0.199 4.118 4.320 -0.006 0.000 0.216 107 A C 2.291 179.974 177.584 0.165 0.000 1.170 107 A CA 1.215 53.324 52.037 0.121 0.000 0.645 107 A CB -1.712 17.343 19.000 0.093 0.000 0.816 107 A HN 0.255 nan 8.150 nan 0.000 0.447 108 H N 0.022 119.157 119.070 0.107 0.000 2.353 108 H HA -0.046 4.531 4.556 0.035 0.000 0.300 108 H C 1.789 177.233 175.328 0.193 0.000 1.090 108 H CA 1.709 57.835 56.048 0.130 0.000 1.327 108 H CB -0.046 29.797 29.762 0.136 0.000 1.383 108 H HN 0.423 nan 8.280 nan 0.000 0.508 109 L N 0.253 121.540 121.223 0.106 0.000 2.072 109 L HA -0.076 4.261 4.340 -0.006 0.000 0.205 109 L C 3.136 180.174 176.870 0.281 0.000 1.079 109 L CA 0.828 55.795 54.840 0.211 0.000 0.752 109 L CB -0.492 41.757 42.059 0.317 0.000 0.906 109 L HN 0.287 nan 8.230 nan 0.000 0.436 110 A N -0.282 122.683 122.820 0.242 0.000 1.933 110 A HA -0.248 4.069 4.320 -0.006 0.000 0.218 110 A C 2.211 179.847 177.584 0.086 0.000 1.175 110 A CA 1.725 53.884 52.037 0.205 0.000 0.628 110 A CB -0.431 18.656 19.000 0.146 0.000 0.814 110 A HN 0.433 nan 8.150 nan 0.000 0.444 111 E N -0.529 119.695 120.200 0.041 0.000 2.204 111 E HA -0.136 4.210 4.350 -0.006 0.000 0.194 111 E C 1.012 177.567 176.600 -0.075 0.000 0.989 111 E CA 1.109 57.507 56.400 -0.004 0.000 0.824 111 E CB -0.047 29.665 29.700 0.020 0.000 0.756 111 E HN 0.731 nan 8.360 nan 0.000 0.477 112 N N -0.816 117.789 118.700 -0.158 0.000 2.236 112 N HA 0.040 4.777 4.740 -0.006 0.000 0.196 112 N C -1.001 174.210 175.510 -0.498 0.000 1.114 112 N CA -0.102 52.760 53.050 -0.313 0.000 0.859 112 N CB 1.216 39.438 38.487 -0.443 0.000 0.982 112 N HN -0.162 nan 8.380 nan 0.000 0.493 113 S N -1.245 114.254 115.700 -0.335 0.000 2.672 113 S HA 0.453 4.919 4.470 -0.006 0.000 0.291 113 S C 1.068 175.628 174.600 -0.066 0.000 1.145 113 S CA -0.811 57.203 58.200 -0.309 0.000 1.013 113 S CB 0.963 63.879 63.200 -0.473 0.000 1.017 113 S HN 0.231 nan 8.310 nan 0.000 0.487 114 G N 3.801 112.564 108.800 -0.062 0.000 2.432 114 G HA2 -0.178 3.778 3.960 -0.006 0.000 0.219 114 G HA3 -0.178 3.778 3.960 -0.006 0.000 0.219 114 G C 1.256 176.198 174.900 0.070 0.000 1.135 114 G CA 0.969 46.070 45.100 0.001 0.000 0.767 114 G HN 0.692 nan 8.290 nan 0.000 0.550 115 K N -0.257 120.198 120.400 0.091 0.000 2.025 115 K HA 0.016 4.333 4.320 -0.006 0.000 0.207 115 K C 2.180 178.965 176.600 0.309 0.000 1.049 115 K CA 0.768 57.161 56.287 0.177 0.000 0.933 115 K CB -0.342 32.267 32.500 0.182 0.000 0.714 115 K HN 0.394 nan 8.250 nan 0.000 0.438 116 F N 0.636 120.615 119.950 0.049 0.000 2.161 116 F HA -0.247 4.275 4.527 -0.008 0.000 0.300 116 F C 2.887 178.710 175.800 0.038 0.000 1.089 116 F CA 0.766 58.802 58.000 0.059 0.000 1.282 116 F CB -0.182 38.881 39.000 0.106 0.000 1.010 116 F HN 0.185 nan 8.300 nan 0.000 0.485 117 S N 0.083 115.914 115.700 0.218 0.000 2.348 117 S HA -0.174 4.293 4.470 -0.006 0.000 0.221 117 S C 2.152 176.803 174.600 0.085 0.000 1.033 117 S CA 1.308 59.580 58.200 0.120 0.000 1.010 117 S CB -0.564 62.689 63.200 0.090 0.000 0.891 117 S HN 0.095 nan 8.310 nan 0.000 0.442 118 V N 2.038 122.014 119.914 0.103 0.000 2.282 118 V HA -0.195 3.921 4.120 -0.006 0.000 0.249 118 V C 2.409 178.524 176.094 0.035 0.000 1.057 118 V CA 2.086 64.437 62.300 0.085 0.000 1.032 118 V CB -0.690 31.212 31.823 0.132 0.000 0.645 118 V HN 0.521 nan 8.190 nan 0.000 0.447 119 L N 0.274 121.520 121.223 0.038 0.000 2.046 119 L HA -0.153 4.183 4.340 -0.006 0.000 0.208 119 L C 2.579 179.429 176.870 -0.033 0.000 1.077 119 L CA 2.251 57.085 54.840 -0.010 0.000 0.747 119 L CB -0.692 41.329 42.059 -0.063 0.000 0.896 119 L HN 0.252 nan 8.230 nan 0.000 0.432 120 R N -0.706 119.780 120.500 -0.024 0.000 2.096 120 R HA -0.171 4.166 4.340 -0.006 0.000 0.235 120 R C 1.726 178.004 176.300 -0.038 0.000 1.127 120 R CA 1.828 57.909 56.100 -0.032 0.000 0.968 120 R CB -0.303 29.996 30.300 -0.001 0.000 0.861 120 R HN 0.407 nan 8.270 nan 0.000 0.440 121 D N 0.600 120.979 120.400 -0.036 0.000 2.149 121 D HA -0.141 4.495 4.640 -0.006 0.000 0.201 121 D C 1.878 178.131 176.300 -0.078 0.000 0.972 121 D CA 0.697 54.654 54.000 -0.073 0.000 0.835 121 D CB -0.069 40.677 40.800 -0.089 0.000 0.966 121 D HN 0.252 nan 8.370 nan 0.000 0.476 122 L N 0.573 121.768 121.223 -0.045 0.000 2.027 122 L HA -0.119 4.217 4.340 -0.006 0.000 0.206 122 L C 1.900 178.775 176.870 0.009 0.000 1.074 122 L CA 0.851 55.684 54.840 -0.011 0.000 0.745 122 L CB -0.028 42.041 42.059 0.016 0.000 0.898 122 L HN 0.009 nan 8.230 nan 0.000 0.433 123 I N -0.477 120.085 120.570 -0.012 0.000 2.830 123 I HA -0.215 3.952 4.170 -0.006 0.000 0.263 123 I C 1.929 178.020 176.117 -0.043 0.000 1.230 123 I CA 1.100 62.388 61.300 -0.019 0.000 1.480 123 I CB -1.497 36.473 38.000 -0.050 0.000 1.095 123 I HN 0.381 nan 8.210 nan 0.000 0.455 124 N N 0.673 119.342 118.700 -0.052 0.000 2.309 124 N HA -0.078 4.659 4.740 -0.006 0.000 0.182 124 N C 1.901 177.375 175.510 -0.060 0.000 1.018 124 N CA 0.659 53.672 53.050 -0.062 0.000 0.876 124 N CB 0.175 38.622 38.487 -0.066 0.000 0.972 124 N HN 0.304 nan 8.380 nan 0.000 0.434 125 L N -0.282 120.919 121.223 -0.037 0.000 2.102 125 L HA 0.003 4.340 4.340 -0.006 0.000 0.202 125 L C 2.248 179.084 176.870 -0.057 0.000 1.076 125 L CA 0.515 55.348 54.840 -0.013 0.000 0.761 125 L CB -0.347 41.755 42.059 0.072 0.000 0.921 125 L HN 0.055 nan 8.230 nan 0.000 0.444 126 V N 0.637 120.589 119.914 0.063 0.000 3.041 126 V HA -0.183 3.934 4.120 -0.006 0.000 0.260 126 V C 2.330 178.454 176.094 0.049 0.000 1.105 126 V CA 1.303 63.716 62.300 0.189 0.000 1.125 126 V CB -0.324 31.648 31.823 0.249 0.000 0.730 126 V HN 0.672 nan 8.190 nan 0.000 0.479 127 Q N -0.996 118.776 119.800 -0.047 0.000 2.488 127 Q HA -0.121 4.215 4.340 -0.006 0.000 0.211 127 Q C 1.289 177.224 176.000 -0.108 0.000 0.967 127 Q CA 1.173 56.938 55.803 -0.063 0.000 0.926 127 Q CB -0.238 28.438 28.738 -0.103 0.000 0.992 127 Q HN 0.543 nan 8.270 nan 0.000 0.506 128 E N 0.271 120.300 120.200 -0.284 0.000 2.482 128 E HA 0.016 4.363 4.350 -0.006 0.000 0.196 128 E C -0.483 175.874 176.600 -0.405 0.000 1.047 128 E CA 0.430 56.585 56.400 -0.409 0.000 0.869 128 E CB 0.059 29.387 29.700 -0.621 0.000 0.836 128 E HN 0.425 nan 8.360 nan 0.000 0.520 129 Y N 0.526 120.859 120.300 0.055 0.000 2.549 129 Y HA 0.319 4.865 4.550 -0.005 0.000 0.339 129 Y C 0.337 176.278 175.900 0.068 0.000 1.053 129 Y CA -1.467 56.666 58.100 0.056 0.000 1.105 129 Y CB 0.882 39.375 38.460 0.054 0.000 1.258 129 Y HN -0.241 nan 8.280 nan 0.000 0.478 130 E N 1.782 122.130 120.200 0.247 0.000 1.941 130 E HA 0.384 4.730 4.350 -0.006 0.000 0.275 130 E C -0.789 175.909 176.600 0.163 0.000 1.113 130 E CA -0.303 56.201 56.400 0.173 0.000 0.878 130 E CB 0.251 30.027 29.700 0.128 0.000 1.070 130 E HN 0.629 nan 8.360 nan 0.000 0.399 131 T N 0.093 114.755 114.554 0.180 0.000 2.889 131 T HA 0.327 4.674 4.350 -0.006 0.000 0.315 131 T C -0.651 174.175 174.700 0.210 0.000 1.291 131 T CA -1.268 60.935 62.100 0.171 0.000 1.028 131 T CB 1.734 70.716 68.868 0.189 0.000 1.235 131 T HN 0.053 nan 8.240 nan 0.000 0.491 132 E N 1.743 122.075 120.200 0.220 0.000 2.133 132 E HA 0.483 4.829 4.350 -0.006 0.000 0.274 132 E C -0.498 176.357 176.600 0.425 0.000 0.930 132 E CA -0.518 56.104 56.400 0.369 0.000 0.770 132 E CB 1.801 31.644 29.700 0.238 0.000 1.104 132 E HN 0.790 nan 8.360 nan 0.000 0.403 133 T N 0.171 115.000 114.554 0.458 0.000 2.807 133 T HA 0.670 5.017 4.350 -0.006 0.000 0.279 133 T C -0.625 174.286 174.700 0.352 0.000 0.993 133 T CA -0.653 61.661 62.100 0.357 0.000 0.970 133 T CB 1.075 70.081 68.868 0.229 0.000 0.950 133 T HN 0.384 nan 8.240 nan 0.000 0.441 134 A N 5.173 128.092 122.820 0.166 0.000 2.312 134 A HA 0.814 5.131 4.320 -0.006 0.000 0.326 134 A C -0.318 177.297 177.584 0.052 0.000 1.172 134 A CA -0.854 51.187 52.037 0.006 0.000 0.821 134 A CB 0.357 19.102 19.000 -0.425 0.000 1.166 134 A HN 0.919 nan 8.150 nan 0.000 0.493 135 I N 2.452 123.058 120.570 0.060 0.000 2.466 135 I HA 0.384 4.551 4.170 -0.006 0.000 0.289 135 I C -0.878 175.292 176.117 0.089 0.000 1.026 135 I CA -0.842 60.487 61.300 0.047 0.000 1.078 135 I CB 2.084 40.085 38.000 0.002 0.000 1.249 135 I HN 0.295 nan 8.210 nan 0.000 0.429 136 V N 5.215 125.181 119.914 0.087 0.000 2.513 136 V HA 0.632 4.748 4.120 -0.006 0.000 0.299 136 V C -0.079 176.057 176.094 0.070 0.000 1.035 136 V CA -0.430 61.932 62.300 0.103 0.000 0.889 136 V CB 1.558 33.427 31.823 0.076 0.000 0.988 136 V HN 1.034 nan 8.190 nan 0.000 0.440 137 C N 3.572 122.916 119.300 0.072 0.000 3.321 137 C HA 0.749 5.205 4.460 -0.006 0.000 0.329 137 C C -0.241 174.788 174.990 0.065 0.000 1.394 137 C CA -1.285 57.773 59.018 0.067 0.000 1.291 137 C CB 1.815 29.594 27.740 0.065 0.000 1.606 137 C HN 1.099 nan 8.230 nan 0.000 0.463 138 R N 1.552 122.091 120.500 0.065 0.000 2.694 138 R HA 0.549 4.886 4.340 -0.006 0.000 0.268 138 R C -2.300 174.031 176.300 0.051 0.000 1.061 138 R CA -0.217 55.917 56.100 0.056 0.000 1.133 138 R CB -0.007 30.326 30.300 0.056 0.000 1.020 138 R HN 0.675 nan 8.270 nan 0.000 0.475 139 P HA 0.181 nan 4.420 nan 0.000 0.275 139 P C 0.406 177.721 177.300 0.026 0.000 1.266 139 P CA 0.579 63.700 63.100 0.036 0.000 0.793 139 P CB 0.765 32.486 31.700 0.036 0.000 1.074 140 G N 0.584 109.389 108.800 0.008 0.000 2.578 140 G HA2 -0.275 3.682 3.960 -0.006 0.000 0.232 140 G HA3 -0.275 3.682 3.960 -0.006 0.000 0.232 140 G C 1.031 175.926 174.900 -0.007 0.000 1.176 140 G CA 0.316 45.408 45.100 -0.012 0.000 0.968 140 G HN 0.652 nan 8.290 nan 0.000 0.583 141 R N 0.137 120.640 120.500 0.004 0.000 2.115 141 R HA -0.005 4.331 4.340 -0.006 0.000 0.230 141 R C 2.650 178.977 176.300 0.044 0.000 1.111 141 R CA 2.486 58.595 56.100 0.014 0.000 0.976 141 R CB -0.783 29.529 30.300 0.021 0.000 0.870 141 R HN 0.570 nan 8.270 nan 0.000 0.445 142 T N 1.057 115.649 114.554 0.064 0.000 2.720 142 T HA -0.208 4.138 4.350 -0.006 0.000 0.268 142 T C 1.597 176.349 174.700 0.086 0.000 1.037 142 T CA 1.734 63.897 62.100 0.105 0.000 1.144 142 T CB -0.155 68.775 68.868 0.104 0.000 0.864 142 T HN 0.238 nan 8.240 nan 0.000 0.444 143 M N 1.251 120.877 119.600 0.044 0.000 2.132 143 M HA -0.066 4.411 4.480 -0.006 0.000 0.263 143 M C 1.471 177.774 176.300 0.004 0.000 1.065 143 M CA 1.474 56.784 55.300 0.017 0.000 1.122 143 M CB -0.179 32.426 32.600 0.009 0.000 1.365 143 M HN -0.023 nan 8.290 nan 0.000 0.411 144 D N -0.208 120.195 120.400 0.006 0.000 2.178 144 D HA -0.083 4.554 4.640 -0.006 0.000 0.202 144 D C 2.030 178.337 176.300 0.011 0.000 0.974 144 D CA 1.248 55.246 54.000 -0.004 0.000 0.841 144 D CB -0.226 40.563 40.800 -0.017 0.000 0.953 144 D HN 0.398 nan 8.370 nan 0.000 0.478 145 L N 0.315 121.569 121.223 0.051 0.000 2.131 145 L HA -0.022 4.314 4.340 -0.006 0.000 0.206 145 L C 2.543 179.468 176.870 0.090 0.000 1.087 145 L CA 0.278 55.187 54.840 0.116 0.000 0.767 145 L CB -0.158 42.015 42.059 0.190 0.000 0.917 145 L HN 0.037 nan 8.230 nan 0.000 0.441 146 L N -0.013 121.211 121.223 0.001 0.000 2.046 146 L HA -0.255 4.081 4.340 -0.006 0.000 0.208 146 L C 2.564 179.344 176.870 -0.148 0.000 1.077 146 L CA 1.632 56.362 54.840 -0.183 0.000 0.747 146 L CB -0.122 41.868 42.059 -0.116 0.000 0.896 146 L HN 0.386 nan 8.230 nan 0.000 0.432 147 E N -0.552 119.601 120.200 -0.078 0.000 2.047 147 E HA -0.214 4.133 4.350 -0.006 0.000 0.191 147 E C 2.155 178.722 176.600 -0.055 0.000 0.987 147 E CA 1.025 57.383 56.400 -0.069 0.000 0.799 147 E CB -0.001 29.669 29.700 -0.050 0.000 0.752 147 E HN 0.542 nan 8.360 nan 0.000 0.449 148 A N 1.724 124.529 122.820 -0.026 0.000 1.892 148 A HA -0.236 4.081 4.320 -0.006 0.000 0.218 148 A C 2.222 179.803 177.584 -0.005 0.000 1.188 148 A CA 1.340 53.377 52.037 -0.001 0.000 0.631 148 A CB -0.910 18.109 19.000 0.031 0.000 0.822 148 A HN 0.398 nan 8.150 nan 0.000 0.447 149 L N -0.692 120.514 121.223 -0.028 0.000 1.989 149 L HA -0.171 4.165 4.340 -0.006 0.000 0.211 149 L C 2.381 179.198 176.870 -0.089 0.000 1.071 149 L CA 1.935 56.739 54.840 -0.060 0.000 0.749 149 L CB -0.423 41.489 42.059 -0.244 0.000 0.890 149 L HN 0.452 nan 8.230 nan 0.000 0.431 150 L N -0.468 120.681 121.223 -0.123 0.000 2.551 150 L HA -0.162 4.175 4.340 -0.006 0.000 0.228 150 L C 2.217 179.012 176.870 -0.125 0.000 1.153 150 L CA 0.160 54.922 54.840 -0.130 0.000 0.851 150 L CB -0.197 41.779 42.059 -0.138 0.000 0.959 150 L HN 0.311 nan 8.230 nan 0.000 0.451 151 L N -0.535 120.635 121.223 -0.089 0.000 2.551 151 L HA -0.016 4.320 4.340 -0.006 0.000 0.228 151 L C 2.124 178.950 176.870 -0.074 0.000 1.153 151 L CA 0.618 55.412 54.840 -0.077 0.000 0.851 151 L CB -0.536 41.501 42.059 -0.036 0.000 0.959 151 L HN 0.293 nan 8.230 nan 0.000 0.451 152 G N -1.154 107.605 108.800 -0.070 0.000 3.088 152 G HA2 0.028 3.984 3.960 -0.006 0.000 0.217 152 G HA3 0.028 3.984 3.960 -0.006 0.000 0.217 152 G C 0.547 175.394 174.900 -0.087 0.000 1.159 152 G CA -0.275 44.792 45.100 -0.054 0.000 0.760 152 G HN 0.187 nan 8.290 nan 0.000 0.550 153 N N 0.736 119.351 118.700 -0.143 0.000 2.443 153 N HA 0.264 5.001 4.740 -0.006 0.000 0.293 153 N C -0.404 174.901 175.510 -0.341 0.000 1.159 153 N CA -0.522 52.415 53.050 -0.189 0.000 0.904 153 N CB 1.264 39.645 38.487 -0.177 0.000 1.214 153 N HN -0.106 nan 8.380 nan 0.000 0.513 154 K N 1.496 121.674 120.400 -0.370 0.000 2.187 154 K HA 0.301 4.617 4.320 -0.006 0.000 0.242 154 K C -0.708 175.278 176.600 -1.023 0.000 1.179 154 K CA -0.141 55.733 56.287 -0.689 0.000 1.097 154 K CB -0.181 32.209 32.500 -0.183 0.000 1.634 154 K HN 0.215 nan 8.250 nan 0.000 0.335 155 V N 1.838 120.961 119.914 -1.318 0.000 3.012 155 V HA 0.168 4.285 4.120 -0.006 0.000 0.307 155 V C -0.458 175.275 176.094 -0.601 0.000 1.166 155 V CA -1.039 60.836 62.300 -0.708 0.000 0.974 155 V CB 2.398 34.023 31.823 -0.330 0.000 1.040 155 V HN 0.581 nan 8.190 nan 0.000 0.428 156 H N 3.760 122.780 119.070 -0.084 0.000 2.582 156 H HA 0.577 5.130 4.556 -0.006 0.000 0.345 156 H C -0.549 174.719 175.328 -0.100 0.000 1.104 156 H CA 0.020 56.080 56.048 0.019 0.000 1.390 156 H CB 1.454 31.267 29.762 0.084 0.000 1.461 156 H HN 0.405 nan 8.280 nan 0.000 0.551 157 I N 3.516 124.107 120.570 0.034 0.000 2.418 157 I HA 0.207 4.373 4.170 -0.006 0.000 0.287 157 I C -0.238 175.804 176.117 -0.126 0.000 1.008 157 I CA -0.869 60.384 61.300 -0.078 0.000 1.104 157 I CB 1.408 39.361 38.000 -0.079 0.000 1.264 157 I HN 0.168 nan 8.210 nan 0.000 0.438 158 K N 7.044 127.317 120.400 -0.211 0.000 2.244 158 K HA 0.624 4.941 4.320 -0.006 0.000 0.260 158 K C -0.644 175.779 176.600 -0.294 0.000 0.951 158 K CA -0.727 55.394 56.287 -0.276 0.000 0.826 158 K CB 2.603 34.935 32.500 -0.280 0.000 1.108 158 K HN 0.577 nan 8.250 nan 0.000 0.433 159 R N 1.464 121.733 120.500 -0.385 0.000 2.732 159 R HA 0.389 4.726 4.340 -0.006 0.000 0.278 159 R C -0.372 175.591 176.300 -0.562 0.000 0.976 159 R CA -0.650 55.262 56.100 -0.313 0.000 0.963 159 R CB 1.117 31.302 30.300 -0.191 0.000 1.150 159 R HN 0.575 nan 8.270 nan 0.000 0.478 160 Y N 0.389 120.545 120.300 -0.241 0.000 2.672 160 Y HA 0.145 4.692 4.550 -0.006 0.000 0.272 160 Y C 0.025 175.607 175.900 -0.530 0.000 1.055 160 Y CA -0.461 57.473 58.100 -0.277 0.000 1.151 160 Y CB 0.597 39.062 38.460 0.008 0.000 1.190 160 Y HN 0.619 nan 8.280 nan 0.000 0.574 161 D N -2.133 117.954 120.400 -0.523 0.000 2.594 161 D HA 0.190 4.826 4.640 -0.006 0.000 0.256 161 D C 1.489 177.445 176.300 -0.573 0.000 1.393 161 D CA 0.196 53.945 54.000 -0.418 0.000 0.797 161 D CB 0.181 40.939 40.800 -0.070 0.000 1.110 161 D HN 0.263 nan 8.370 nan 0.000 0.495 162 G N 0.221 108.488 108.800 -0.889 0.000 2.180 162 G HA2 -0.300 3.656 3.960 -0.006 0.000 0.263 162 G HA3 -0.300 3.656 3.960 -0.006 0.000 0.263 162 G C -0.121 174.428 174.900 -0.585 0.000 0.989 162 G CA 0.887 45.629 45.100 -0.596 0.000 0.692 162 G HN 0.649 nan 8.290 nan 0.000 0.526 163 H N -1.061 117.914 119.070 -0.158 0.000 2.907 163 H HA 0.835 5.388 4.556 -0.005 0.000 0.361 163 H C 0.089 175.360 175.328 -0.094 0.000 1.194 163 H CA -0.100 55.892 56.048 -0.092 0.000 1.152 163 H CB 2.397 32.116 29.762 -0.071 0.000 1.867 163 H HN 0.680 nan 8.280 nan 0.000 0.561 164 S N 0.034 115.788 115.700 0.090 0.000 2.735 164 S HA 0.256 4.723 4.470 -0.006 0.000 0.276 164 S C -1.889 172.719 174.600 0.014 0.000 0.957 164 S CA -0.694 57.516 58.200 0.016 0.000 0.933 164 S CB 0.007 63.193 63.200 -0.024 0.000 1.182 164 S HN 0.540 nan 8.310 nan 0.000 0.459 174 F N 0.984 120.827 119.950 -0.178 0.000 2.443 174 F HA 0.246 4.769 4.527 -0.006 0.000 0.335 174 F C 2.076 177.857 175.800 -0.032 0.000 1.104 174 F CA -0.733 57.122 58.000 -0.242 0.000 1.013 174 F CB 1.706 40.383 39.000 -0.538 0.000 1.136 174 F HN -0.128 nan 8.300 nan 0.000 0.470 175 S N 0.109 115.924 115.700 0.191 0.000 2.428 175 S HA -0.120 4.347 4.470 -0.006 0.000 0.230 175 S C 0.673 175.387 174.600 0.190 0.000 1.014 175 S CA 0.001 58.301 58.200 0.167 0.000 0.957 175 S CB -0.256 63.020 63.200 0.127 0.000 0.784 175 S HN 0.628 nan 8.310 nan 0.000 0.499 176 C N 3.051 122.455 119.300 0.172 0.000 2.329 176 C HA 0.721 5.178 4.460 -0.006 0.000 0.329 176 C C -0.063 175.022 174.990 0.158 0.000 1.275 176 C CA -0.378 58.734 59.018 0.157 0.000 1.726 176 C CB 0.223 28.025 27.740 0.104 0.000 2.291 176 C HN 0.448 nan 8.230 nan 0.000 0.514 177 T N 5.494 120.159 114.554 0.186 0.000 2.797 177 T HA 0.505 4.852 4.350 -0.006 0.000 0.279 177 T C -0.525 174.193 174.700 0.029 0.000 0.991 177 T CA -0.315 61.851 62.100 0.110 0.000 0.979 177 T CB 1.395 70.299 68.868 0.060 0.000 0.943 177 T HN 0.601 nan 8.240 nan 0.000 0.444 178 V N 4.358 124.233 119.914 -0.065 0.000 2.370 178 V HA 0.351 4.467 4.120 -0.006 0.000 0.283 178 V C -0.582 175.419 176.094 -0.155 0.000 1.023 178 V CA -0.889 61.398 62.300 -0.022 0.000 0.857 178 V CB 0.705 32.512 31.823 -0.027 0.000 0.985 178 V HN 0.863 nan 8.190 nan 0.000 0.443 179 H N 4.603 123.669 119.070 -0.007 0.000 2.488 179 H HA 0.603 5.156 4.556 -0.005 0.000 0.322 179 H C -0.445 174.606 175.328 -0.461 0.000 1.078 179 H CA -0.537 55.410 56.048 -0.168 0.000 1.260 179 H CB 1.015 30.681 29.762 -0.161 0.000 1.425 179 H HN 0.501 nan 8.280 nan 0.000 0.471 180 L N 4.351 125.381 121.223 -0.322 0.000 2.272 180 L HA 0.401 4.738 4.340 -0.006 0.000 0.289 180 L C -0.835 175.807 176.870 -0.381 0.000 1.032 180 L CA -0.451 54.219 54.840 -0.283 0.000 0.810 180 L CB 0.245 42.228 42.059 -0.126 0.000 1.205 180 L HN 0.412 nan 8.230 nan 0.000 0.422 181 F N 0.580 120.543 119.950 0.022 0.000 2.508 181 F HA 0.397 4.921 4.527 -0.004 0.000 0.325 181 F C 0.702 176.486 175.800 -0.026 0.000 1.090 181 F CA -0.616 57.363 58.000 -0.036 0.000 0.945 181 F CB 2.091 41.013 39.000 -0.130 0.000 1.156 181 F HN 0.336 nan 8.300 nan 0.000 0.463 182 S N 0.290 116.090 115.700 0.167 0.000 2.580 182 S HA 0.217 4.683 4.470 -0.006 0.000 0.274 182 S C 1.003 175.650 174.600 0.078 0.000 1.329 182 S CA -0.100 58.154 58.200 0.091 0.000 1.036 182 S CB 0.646 63.881 63.200 0.057 0.000 0.919 182 S HN 0.744 nan 8.310 nan 0.000 0.515 183 S N 2.625 118.362 115.700 0.060 0.000 2.528 183 S HA 0.179 4.645 4.470 -0.006 0.000 0.219 183 S C 0.477 175.098 174.600 0.034 0.000 0.985 183 S CA -0.051 58.176 58.200 0.045 0.000 0.914 183 S CB -0.198 63.030 63.200 0.046 0.000 0.776 183 S HN 0.813 nan 8.310 nan 0.000 0.526 184 E N 1.597 121.818 120.200 0.034 0.000 2.511 184 E HA 0.471 4.818 4.350 -0.006 0.000 0.214 184 E C -0.004 176.610 176.600 0.023 0.000 1.062 184 E CA -0.364 56.053 56.400 0.029 0.000 1.213 184 E CB 0.308 30.027 29.700 0.032 0.000 1.214 184 E HN 0.581 nan 8.360 nan 0.000 0.441 185 G N 0.705 109.514 108.800 0.014 0.000 3.367 185 G HA2 -0.163 3.793 3.960 -0.006 0.000 0.686 185 G HA3 -0.163 3.793 3.960 -0.006 0.000 0.686 185 G C -0.047 174.838 174.900 -0.025 0.000 1.146 185 G CA -0.837 44.264 45.100 0.000 0.000 0.913 185 G HN 0.200 nan 8.290 nan 0.000 0.554 186 I N 1.294 121.804 120.570 -0.100 0.000 3.025 186 I HA 0.310 4.477 4.170 -0.006 0.000 0.236 186 I C 1.306 177.328 176.117 -0.159 0.000 1.063 186 I CA 0.570 61.739 61.300 -0.218 0.000 1.476 186 I CB 0.050 37.696 38.000 -0.591 0.000 1.331 186 I HN 0.802 nan 8.210 nan 0.000 0.457 187 N N 0.146 118.720 118.700 -0.211 0.000 3.535 187 N HA -0.157 4.579 4.740 -0.006 0.000 0.261 187 N C -0.197 175.324 175.510 0.017 0.000 1.045 187 N CA 0.057 53.093 53.050 -0.023 0.000 0.674 187 N CB -1.647 36.902 38.487 0.104 0.000 1.194 187 N HN 0.170 nan 8.380 nan 0.000 0.596 188 F N -0.216 119.810 119.950 0.127 0.000 2.699 188 F HA 0.062 4.586 4.527 -0.005 0.000 0.298 188 F C 2.443 178.308 175.800 0.108 0.000 1.154 188 F CA 1.530 59.621 58.000 0.153 0.000 1.457 188 F CB 0.040 39.076 39.000 0.060 0.000 1.106 188 F HN 0.529 nan 8.300 nan 0.000 0.585 189 T N -3.634 111.031 114.554 0.184 0.000 3.037 189 T HA 0.031 4.378 4.350 -0.006 0.000 0.251 189 T C 1.768 176.460 174.700 -0.015 0.000 1.079 189 T CA 0.251 62.403 62.100 0.086 0.000 1.067 189 T CB 0.011 68.908 68.868 0.048 0.000 0.948 189 T HN 0.228 nan 8.240 nan 0.000 0.496 190 K N -0.178 120.157 120.400 -0.109 0.000 2.348 190 K HA 0.182 4.498 4.320 -0.006 0.000 0.194 190 K C -0.804 175.372 176.600 -0.706 0.000 1.052 190 K CA 0.069 56.096 56.287 -0.433 0.000 1.004 190 K CB 0.534 32.679 32.500 -0.592 0.000 0.873 190 K HN 0.448 nan 8.250 nan 0.000 0.523 191 Y N 1.211 121.605 120.300 0.156 0.000 2.609 191 Y HA 0.351 4.898 4.550 -0.005 0.000 0.350 191 Y C -2.631 173.532 175.900 0.438 0.000 1.050 191 Y CA -2.998 55.247 58.100 0.241 0.000 1.290 191 Y CB 1.025 39.623 38.460 0.230 0.000 1.094 191 Y HN 0.015 nan 8.280 nan 0.000 0.583 192 P HA 0.143 nan 4.420 nan 0.000 0.276 192 P C -0.141 177.553 177.300 0.658 0.000 1.244 192 P CA -0.389 63.031 63.100 0.533 0.000 0.801 192 P CB 1.064 32.962 31.700 0.330 0.000 1.006 193 I N 2.331 123.278 120.570 0.628 0.000 2.517 193 I HA 0.040 4.207 4.170 -0.006 0.000 0.285 193 I C 1.666 178.036 176.117 0.422 0.000 1.106 193 I CA 0.418 62.053 61.300 0.557 0.000 1.402 193 I CB -0.268 37.880 38.000 0.247 0.000 1.399 193 I HN 0.586 nan 8.210 nan 0.000 0.535 194 K N 4.089 124.736 120.400 0.411 0.000 2.186 194 K HA -0.092 4.224 4.320 -0.006 0.000 0.202 194 K C 1.968 178.704 176.600 0.227 0.000 1.052 194 K CA 0.858 57.309 56.287 0.274 0.000 0.965 194 K CB 0.324 32.956 32.500 0.220 0.000 0.746 194 K HN 0.647 nan 8.250 nan 0.000 0.457 195 S N 0.913 116.758 115.700 0.242 0.000 2.411 195 S HA -0.363 4.103 4.470 -0.006 0.000 0.293 195 S C 0.807 175.484 174.600 0.128 0.000 1.146 195 S CA 3.352 61.642 58.200 0.150 0.000 1.337 195 S CB -0.204 62.915 63.200 -0.134 0.000 1.258 195 S HN 0.589 nan 8.310 nan 0.000 0.453 196 K N -1.806 118.701 120.400 0.179 0.000 3.576 196 K HA -0.152 4.164 4.320 -0.006 0.000 0.266 196 K C -0.099 176.549 176.600 0.081 0.000 0.969 196 K CA 0.817 57.174 56.287 0.117 0.000 1.137 196 K CB -1.695 30.846 32.500 0.069 0.000 1.294 196 K HN 0.633 nan 8.250 nan 0.000 0.536 197 A N 1.377 124.238 122.820 0.069 0.000 2.384 197 A HA 0.731 5.048 4.320 -0.006 0.000 0.312 197 A C -0.298 177.250 177.584 -0.061 0.000 1.113 197 A CA -0.748 51.290 52.037 0.003 0.000 0.779 197 A CB 0.927 19.923 19.000 -0.006 0.000 1.307 197 A HN 0.208 nan 8.150 nan 0.000 0.436 198 R N -0.499 119.966 120.500 -0.057 0.000 2.873 198 R HA 0.134 4.470 4.340 -0.006 0.000 0.267 198 R C -1.282 174.835 176.300 -0.304 0.000 1.009 198 R CA 0.496 56.534 56.100 -0.103 0.000 1.152 198 R CB -0.028 30.254 30.300 -0.030 0.000 1.047 198 R HN 0.470 nan 8.270 nan 0.000 0.470 199 F N 0.740 120.672 119.950 -0.029 0.000 2.405 199 F HA 0.119 4.642 4.527 -0.006 0.000 0.355 199 F C 1.297 177.102 175.800 0.009 0.000 1.121 199 F CA -0.439 57.539 58.000 -0.036 0.000 1.112 199 F CB 0.969 39.916 39.000 -0.088 0.000 1.126 199 F HN 0.443 nan 8.300 nan 0.000 0.481 200 D N 2.799 123.314 120.400 0.191 0.000 2.219 200 D HA -0.068 4.569 4.640 -0.006 0.000 0.205 200 D C 0.605 176.988 176.300 0.138 0.000 0.970 200 D CA 1.323 55.389 54.000 0.111 0.000 0.851 200 D CB 0.263 41.108 40.800 0.074 0.000 0.943 200 D HN 0.535 nan 8.370 nan 0.000 0.488 201 M N -1.210 118.509 119.600 0.198 0.000 2.534 201 M HA 0.409 4.886 4.480 -0.006 0.000 0.280 201 M C -2.155 174.234 176.300 0.149 0.000 1.217 201 M CA -0.899 54.522 55.300 0.202 0.000 0.893 201 M CB 2.873 35.645 32.600 0.287 0.000 1.730 201 M HN -0.221 nan 8.290 nan 0.000 0.483 202 L N 3.359 124.637 121.223 0.092 0.000 2.319 202 L HA 0.672 5.009 4.340 -0.006 0.000 0.281 202 L C -1.559 175.329 176.870 0.030 0.000 1.005 202 L CA -0.645 54.209 54.840 0.022 0.000 0.828 202 L CB 1.315 43.351 42.059 -0.039 0.000 1.227 202 L HN 0.771 nan 8.230 nan 0.000 0.415 203 I N 4.184 124.777 120.570 0.038 0.000 2.353 203 I HA 0.263 4.429 4.170 -0.006 0.000 0.293 203 I C -0.577 175.556 176.117 0.026 0.000 0.992 203 I CA -0.537 60.784 61.300 0.035 0.000 1.268 203 I CB 1.358 39.386 38.000 0.046 0.000 1.387 203 I HN 0.582 nan 8.210 nan 0.000 0.478 204 C N 6.699 126.012 119.300 0.021 0.000 2.239 204 C HA 0.227 4.684 4.460 -0.006 0.000 0.325 204 C C 1.384 176.403 174.990 0.049 0.000 1.231 204 C CA -0.518 58.519 59.018 0.031 0.000 1.652 204 C CB 0.379 28.133 27.740 0.023 0.000 2.284 204 C HN 0.762 nan 8.230 nan 0.000 0.499 205 L N 2.900 124.158 121.223 0.058 0.000 2.049 205 L HA 0.089 4.425 4.340 -0.006 0.000 0.203 205 L C 1.042 177.971 176.870 0.099 0.000 1.074 205 L CA 2.030 56.918 54.840 0.080 0.000 0.749 205 L CB -0.092 42.016 42.059 0.082 0.000 0.907 205 L HN 0.724 nan 8.230 nan 0.000 0.439 206 D N -2.918 117.536 120.400 0.090 0.000 2.467 206 D HA 0.173 4.810 4.640 -0.006 0.000 0.245 206 D C 0.394 176.743 176.300 0.081 0.000 1.038 206 D CA 0.271 54.325 54.000 0.090 0.000 1.038 206 D CB 0.829 41.683 40.800 0.089 0.000 1.278 206 D HN 0.049 nan 8.370 nan 0.000 0.564 207 T N -3.759 110.848 114.554 0.088 0.000 3.252 207 T HA -0.036 4.310 4.350 -0.006 0.000 0.250 207 T C 1.343 176.091 174.700 0.080 0.000 1.123 207 T CA 0.294 62.448 62.100 0.091 0.000 1.006 207 T CB -0.303 68.634 68.868 0.115 0.000 0.992 207 T HN 0.368 nan 8.240 nan 0.000 0.547 208 T N 1.422 116.018 114.554 0.069 0.000 3.043 208 T HA 0.156 4.503 4.350 -0.006 0.000 0.263 208 T C 0.649 175.379 174.700 0.049 0.000 1.094 208 T CA 0.060 62.196 62.100 0.059 0.000 1.127 208 T CB -0.322 68.581 68.868 0.058 0.000 0.905 208 T HN 0.300 nan 8.240 nan 0.000 0.490 209 V N 3.184 123.127 119.914 0.048 0.000 2.470 209 V HA 0.238 4.355 4.120 -0.006 0.000 0.276 209 V C -0.001 176.107 176.094 0.024 0.000 1.040 209 V CA -0.699 61.622 62.300 0.035 0.000 1.008 209 V CB 1.038 32.880 31.823 0.032 0.000 0.990 209 V HN 0.289 nan 8.190 nan 0.000 0.477 210 D N 3.620 124.030 120.400 0.016 0.000 2.454 210 D HA 0.192 4.828 4.640 -0.006 0.000 0.225 210 D C 1.311 177.608 176.300 -0.005 0.000 1.081 210 D CA -0.131 53.871 54.000 0.004 0.000 0.864 210 D CB 1.562 42.364 40.800 0.003 0.000 1.040 210 D HN 0.675 nan 8.370 nan 0.000 0.517 211 T N -0.279 114.266 114.554 -0.015 0.000 3.113 211 T HA -0.129 4.217 4.350 -0.006 0.000 0.263 211 T C 1.631 176.316 174.700 -0.026 0.000 1.143 211 T CA 0.992 63.076 62.100 -0.026 0.000 1.090 211 T CB -0.160 68.684 68.868 -0.041 0.000 0.922 211 T HN 0.247 nan 8.240 nan 0.000 0.521 212 S N -0.473 115.214 115.700 -0.022 0.000 2.501 212 S HA 0.135 4.602 4.470 -0.006 0.000 0.220 212 S C 0.921 175.516 174.600 -0.009 0.000 0.997 212 S CA -0.480 57.708 58.200 -0.020 0.000 0.919 212 S CB -0.392 62.792 63.200 -0.025 0.000 0.778 212 S HN 0.560 nan 8.310 nan 0.000 0.523 213 Q N 1.868 121.667 119.800 -0.002 0.000 2.474 213 Q HA 0.194 4.530 4.340 -0.006 0.000 0.256 213 Q C 1.261 177.273 176.000 0.020 0.000 1.048 213 Q CA 0.253 56.061 55.803 0.008 0.000 0.922 213 Q CB 0.586 29.331 28.738 0.013 0.000 1.288 213 Q HN 0.373 nan 8.270 nan 0.000 0.484 214 K N 1.408 121.825 120.400 0.028 0.000 2.097 214 K HA -0.180 4.137 4.320 -0.006 0.000 0.205 214 K C 0.915 177.565 176.600 0.083 0.000 1.050 214 K CA 1.722 58.033 56.287 0.041 0.000 0.938 214 K CB 0.046 32.563 32.500 0.028 0.000 0.718 214 K HN 0.802 nan 8.250 nan 0.000 0.442 215 D N 0.504 120.966 120.400 0.104 0.000 2.144 215 D HA -0.177 4.459 4.640 -0.006 0.000 0.200 215 D C 1.830 178.234 176.300 0.172 0.000 0.978 215 D CA 0.947 55.073 54.000 0.210 0.000 0.833 215 D CB -0.288 40.626 40.800 0.190 0.000 0.961 215 D HN 0.245 nan 8.370 nan 0.000 0.470 216 I N 0.767 121.370 120.570 0.055 0.000 2.500 216 I HA -0.144 4.022 4.170 -0.006 0.000 0.252 216 I C 2.497 178.598 176.117 -0.027 0.000 1.142 216 I CA 0.652 61.936 61.300 -0.026 0.000 1.451 216 I CB -0.292 37.685 38.000 -0.038 0.000 1.093 216 I HN -0.157 nan 8.210 nan 0.000 0.430 217 Q N -0.602 119.208 119.800 0.016 0.000 2.224 217 Q HA -0.204 4.132 4.340 -0.006 0.000 0.203 217 Q C 2.148 178.172 176.000 0.040 0.000 0.970 217 Q CA 1.403 57.215 55.803 0.014 0.000 0.865 217 Q CB -0.375 28.375 28.738 0.020 0.000 0.922 217 Q HN 0.649 nan 8.270 nan 0.000 0.445 218 Y N 0.881 121.140 120.300 -0.069 0.000 2.163 218 Y HA -0.184 4.362 4.550 -0.006 0.000 0.288 218 Y C 2.019 177.869 175.900 -0.083 0.000 1.136 218 Y CA 1.140 59.178 58.100 -0.103 0.000 1.147 218 Y CB -0.158 38.189 38.460 -0.190 0.000 0.987 218 Y HN -0.017 nan 8.280 nan 0.000 0.509 219 L N 0.060 121.084 121.223 -0.332 0.000 2.046 219 L HA -0.243 4.094 4.340 -0.006 0.000 0.208 219 L C 2.343 179.140 176.870 -0.121 0.000 1.077 219 L CA 1.188 55.791 54.840 -0.394 0.000 0.747 219 L CB -0.618 41.099 42.059 -0.570 0.000 0.896 219 L HN 0.319 nan 8.230 nan 0.000 0.432 220 L N -0.780 120.384 121.223 -0.098 0.000 2.275 220 L HA -0.151 4.185 4.340 -0.006 0.000 0.215 220 L C 0.824 177.695 176.870 0.001 0.000 1.119 220 L CA 0.864 55.688 54.840 -0.026 0.000 0.790 220 L CB -0.202 41.834 42.059 -0.039 0.000 0.919 220 L HN 0.339 nan 8.230 nan 0.000 0.443 221 Q N -1.342 118.441 119.800 -0.027 0.000 2.788 221 Q HA 0.093 4.430 4.340 -0.006 0.000 0.285 221 Q C -0.522 175.452 176.000 -0.044 0.000 1.063 221 Q CA -0.181 55.606 55.803 -0.027 0.000 0.958 221 Q CB 0.597 29.317 28.738 -0.030 0.000 1.211 221 Q HN 0.143 nan 8.270 nan 0.000 0.478 222 Y N 1.180 121.370 120.300 -0.183 0.000 2.524 222 Y HA 0.306 4.853 4.550 -0.005 0.000 0.266 222 Y C 0.017 175.803 175.900 -0.190 0.000 1.180 222 Y CA 0.310 58.255 58.100 -0.259 0.000 1.244 222 Y CB 0.409 38.647 38.460 -0.371 0.000 1.125 222 Y HN 0.276 nan 8.280 nan 0.000 0.524 234 P HA 0.463 nan 4.420 nan 0.000 0.271 234 P C -0.632 176.698 177.300 0.050 0.000 1.216 234 P CA 0.159 63.333 63.100 0.124 0.000 0.776 234 P CB 0.397 32.380 31.700 0.471 0.000 0.881 235 I N 2.521 123.025 120.570 -0.110 0.000 2.321 235 I HA 0.291 4.458 4.170 -0.006 0.000 0.291 235 I C 0.065 176.074 176.117 -0.180 0.000 0.998 235 I CA -0.770 60.458 61.300 -0.120 0.000 1.227 235 I CB 1.579 39.486 38.000 -0.156 0.000 1.368 235 I HN 0.065 nan 8.210 nan 0.000 0.466 236 V N 7.934 127.789 119.914 -0.098 0.000 2.448 236 V HA 0.515 4.632 4.120 -0.006 0.000 0.295 236 V C -0.428 175.624 176.094 -0.069 0.000 1.025 236 V CA -0.525 61.680 62.300 -0.158 0.000 0.859 236 V CB 1.465 33.210 31.823 -0.130 0.000 0.988 236 V HN 0.710 nan 8.190 nan 0.000 0.431 237 R N 7.172 127.640 120.500 -0.052 0.000 2.265 237 R HA 0.533 4.869 4.340 -0.006 0.000 0.328 237 R C -0.957 175.376 176.300 0.056 0.000 0.969 237 R CA -0.708 55.404 56.100 0.021 0.000 0.832 237 R CB 1.375 31.702 30.300 0.045 0.000 1.139 237 R HN 0.643 nan 8.270 nan 0.000 0.457 238 L N 3.971 125.229 121.223 0.057 0.000 2.407 238 L HA 0.208 4.544 4.340 -0.006 0.000 0.282 238 L C -0.365 176.556 176.870 0.085 0.000 1.110 238 L CA -0.425 54.454 54.840 0.066 0.000 0.863 238 L CB 0.669 42.773 42.059 0.076 0.000 1.207 238 L HN 0.366 nan 8.230 nan 0.000 0.454 239 V N 3.492 123.452 119.914 0.077 0.000 2.376 239 V HA 0.374 4.491 4.120 -0.006 0.000 0.287 239 V C 0.561 176.697 176.094 0.069 0.000 1.015 239 V CA -0.746 61.623 62.300 0.114 0.000 0.834 239 V CB 1.563 33.525 31.823 0.232 0.000 1.001 239 V HN 0.830 nan 8.190 nan 0.000 0.428 240 A N 7.013 129.884 122.820 0.084 0.000 2.484 240 A HA 0.447 4.763 4.320 -0.006 0.000 0.268 240 A C 0.395 178.052 177.584 0.122 0.000 1.114 240 A CA -0.294 51.782 52.037 0.064 0.000 0.780 240 A CB -0.221 18.808 19.000 0.049 0.000 1.061 240 A HN 0.725 nan 8.150 nan 0.000 0.505 241 I N 2.027 122.660 120.570 0.104 0.000 2.683 241 I HA -0.013 4.153 4.170 -0.006 0.000 0.286 241 I C 0.359 176.652 176.117 0.294 0.000 1.175 241 I CA 0.261 61.714 61.300 0.255 0.000 1.429 241 I CB -0.708 37.400 38.000 0.181 0.000 1.371 241 I HN 0.807 nan 8.210 nan 0.000 0.569 242 N N 1.677 120.671 118.700 0.491 0.000 2.800 242 N HA -0.175 4.561 4.740 -0.006 0.000 0.250 242 N C 0.272 175.856 175.510 0.122 0.000 1.078 242 N CA 1.235 54.392 53.050 0.179 0.000 0.804 242 N CB -1.176 37.373 38.487 0.103 0.000 1.135 242 N HN 0.932 nan 8.380 nan 0.000 0.565 243 S N -0.628 115.177 115.700 0.175 0.000 2.758 243 S HA 0.585 5.052 4.470 -0.006 0.000 0.292 243 S C 1.449 176.130 174.600 0.135 0.000 1.131 243 S CA -0.441 57.828 58.200 0.114 0.000 0.997 243 S CB 1.520 64.772 63.200 0.087 0.000 1.111 243 S HN -0.006 nan 8.310 nan 0.000 0.552 244 I N 1.302 121.927 120.570 0.092 0.000 2.248 244 I HA -0.174 3.993 4.170 -0.006 0.000 0.248 244 I C 1.396 177.597 176.117 0.142 0.000 1.107 244 I CA 1.834 63.191 61.300 0.096 0.000 1.373 244 I CB -0.948 37.082 38.000 0.049 0.000 1.055 244 I HN 0.674 nan 8.210 nan 0.000 0.418 245 D N -0.582 119.907 120.400 0.149 0.000 2.092 245 D HA -0.281 4.355 4.640 -0.006 0.000 0.193 245 D C 2.132 178.579 176.300 0.244 0.000 0.994 245 D CA 2.019 56.123 54.000 0.173 0.000 0.828 245 D CB -0.609 40.283 40.800 0.153 0.000 0.963 245 D HN 0.618 nan 8.370 nan 0.000 0.450 246 H N -0.677 118.486 119.070 0.155 0.000 2.422 246 H HA -0.113 4.439 4.556 -0.006 0.000 0.298 246 H C 1.861 177.267 175.328 0.130 0.000 1.098 246 H CA 1.240 57.385 56.048 0.162 0.000 1.315 246 H CB 0.195 30.059 29.762 0.169 0.000 1.382 246 H HN 0.149 nan 8.280 nan 0.000 0.523 247 C N -0.087 119.377 119.300 0.274 0.000 2.486 247 C HA 0.005 4.461 4.460 -0.006 0.000 0.279 247 C C 2.713 177.908 174.990 0.342 0.000 1.302 247 C CA 0.407 59.599 59.018 0.291 0.000 1.720 247 C CB -0.713 27.191 27.740 0.272 0.000 2.030 247 C HN 0.591 nan 8.230 nan 0.000 0.490 248 R N 0.344 120.996 120.500 0.254 0.000 2.073 248 R HA -0.070 4.266 4.340 -0.006 0.000 0.234 248 R C 2.257 178.748 176.300 0.318 0.000 1.134 248 R CA 1.055 57.322 56.100 0.277 0.000 0.952 248 R CB -0.481 29.968 30.300 0.248 0.000 0.850 248 R HN 0.377 nan 8.270 nan 0.000 0.433 249 L N 0.021 121.387 121.223 0.239 0.000 1.970 249 L HA -0.224 4.112 4.340 -0.006 0.000 0.212 249 L C 2.253 179.192 176.870 0.115 0.000 1.071 249 L CA 1.845 56.782 54.840 0.163 0.000 0.751 249 L CB -0.884 41.258 42.059 0.139 0.000 0.889 249 L HN 0.139 nan 8.230 nan 0.000 0.432 250 F N -0.249 119.675 119.950 -0.043 0.000 2.113 250 F HA -0.251 4.272 4.527 -0.006 0.000 0.297 250 F C 2.244 177.889 175.800 -0.259 0.000 1.103 250 F CA 1.461 59.317 58.000 -0.240 0.000 1.248 250 F CB -0.338 38.411 39.000 -0.417 0.000 0.999 250 F HN -0.035 nan 8.300 nan 0.000 0.475 251 F N 0.617 120.665 119.950 0.164 0.000 2.558 251 F HA 0.156 4.679 4.527 -0.006 0.000 0.298 251 F C 2.551 178.489 175.800 0.231 0.000 1.119 251 F CA 0.785 58.846 58.000 0.103 0.000 1.451 251 F CB -1.377 37.780 39.000 0.262 0.000 1.091 251 F HN 0.048 nan 8.300 nan 0.000 0.563 252 G N 0.430 109.497 108.800 0.445 0.000 2.450 252 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.220 252 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.220 252 G C 1.660 176.576 174.900 0.026 0.000 1.130 252 G CA 0.685 45.973 45.100 0.313 0.000 0.760 252 G HN 0.281 nan 8.290 nan 0.000 0.557 253 K N 0.261 120.596 120.400 -0.109 0.000 1.987 253 K HA 0.012 4.328 4.320 -0.006 0.000 0.222 253 K C 2.248 178.692 176.600 -0.259 0.000 1.029 253 K CA 0.770 56.927 56.287 -0.216 0.000 1.011 253 K CB -0.333 31.959 32.500 -0.347 0.000 0.769 253 K HN -0.182 nan 8.250 nan 0.000 0.444 254 K N 0.204 120.320 120.400 -0.474 0.000 2.413 254 K HA -0.247 4.070 4.320 -0.006 0.000 0.205 254 K C 1.996 178.194 176.600 -0.671 0.000 0.830 254 K CA 2.274 58.104 56.287 -0.762 0.000 0.991 254 K CB -0.724 31.077 32.500 -1.165 0.000 1.171 254 K HN 0.300 nan 8.250 nan 0.000 0.553 255 F N -1.004 119.028 119.950 0.138 0.000 2.789 255 F HA 0.227 4.750 4.527 -0.006 0.000 0.320 255 F C 0.446 176.266 175.800 0.033 0.000 1.079 255 F CA -0.358 57.713 58.000 0.119 0.000 1.205 255 F CB 0.055 39.175 39.000 0.199 0.000 1.046 255 F HN 0.138 nan 8.300 nan 0.000 0.586 256 D N 1.156 121.609 120.400 0.088 0.000 10.226 256 D HA -0.221 4.415 4.640 -0.006 0.000 0.359 256 D C 0.205 176.365 176.300 -0.234 0.000 2.990 256 D CA 0.984 54.919 54.000 -0.108 0.000 2.347 256 D CB 0.203 40.968 40.800 -0.059 0.000 1.140 256 D HN 0.264 nan 8.370 nan 0.000 1.059 257 K N -1.295 118.948 120.400 -0.262 0.000 2.275 257 K HA -0.247 4.070 4.320 -0.006 0.000 0.310 257 K C -0.192 176.232 176.600 -0.293 0.000 1.588 257 K CA 1.315 57.471 56.287 -0.218 0.000 0.826 257 K CB -0.646 31.796 32.500 -0.096 0.000 0.952 257 K HN 0.600 nan 8.250 nan 0.000 0.889 258 N N 1.094 119.720 118.700 -0.124 0.000 2.623 258 N HA 0.009 4.746 4.740 -0.006 0.000 0.263 258 N C -0.179 175.345 175.510 0.023 0.000 1.218 258 N CA 0.196 53.227 53.050 -0.031 0.000 0.949 258 N CB 0.378 38.863 38.487 -0.003 0.000 1.270 258 N HN 0.364 nan 8.380 nan 0.000 0.507 259 S N 0.421 116.138 115.700 0.028 0.000 2.572 259 S HA 0.006 4.472 4.470 -0.006 0.000 0.267 259 S C 1.642 176.281 174.600 0.065 0.000 1.361 259 S CA -0.250 57.990 58.200 0.067 0.000 1.009 259 S CB 1.342 64.623 63.200 0.135 0.000 0.888 259 S HN 0.444 nan 8.310 nan 0.000 0.553 260 R N 1.524 122.019 120.500 -0.009 0.000 2.082 260 R HA -0.102 4.235 4.340 -0.006 0.000 0.228 260 R C 2.025 178.253 176.300 -0.119 0.000 1.140 260 R CA 2.287 58.345 56.100 -0.069 0.000 0.920 260 R CB -0.518 29.712 30.300 -0.115 0.000 0.828 260 R HN 0.868 nan 8.270 nan 0.000 0.430 261 E N -0.721 119.327 120.200 -0.254 0.000 2.333 261 E HA -0.237 4.110 4.350 -0.006 0.000 0.198 261 E C 1.635 177.912 176.600 -0.539 0.000 1.007 261 E CA 0.975 57.038 56.400 -0.561 0.000 0.845 261 E CB -0.246 28.791 29.700 -1.105 0.000 0.766 261 E HN 0.491 nan 8.360 nan 0.000 0.507 262 Y N 1.534 121.684 120.300 -0.250 0.000 2.092 262 Y HA -0.191 4.355 4.550 -0.006 0.000 0.282 262 Y C 2.229 178.115 175.900 -0.023 0.000 1.126 262 Y CA 1.403 59.527 58.100 0.039 0.000 1.111 262 Y CB -0.310 38.246 38.460 0.160 0.000 0.987 262 Y HN -0.034 nan 8.280 nan 0.000 0.489 263 L N 0.329 121.597 121.223 0.075 0.000 2.081 263 L HA -0.281 4.055 4.340 -0.006 0.000 0.212 263 L C 2.205 179.025 176.870 -0.085 0.000 1.080 263 L CA 2.109 56.935 54.840 -0.025 0.000 0.754 263 L CB -0.351 41.755 42.059 0.078 0.000 0.893 263 L HN 0.426 nan 8.230 nan 0.000 0.433 264 E N -0.665 119.507 120.200 -0.046 0.000 2.046 264 E HA -0.186 4.160 4.350 -0.006 0.000 0.190 264 E C 1.930 178.526 176.600 -0.006 0.000 0.982 264 E CA 1.159 57.593 56.400 0.056 0.000 0.800 264 E CB -0.128 29.587 29.700 0.026 0.000 0.756 264 E HN 0.539 nan 8.360 nan 0.000 0.449 265 N N 0.583 119.115 118.700 -0.281 0.000 2.166 265 N HA -0.123 4.613 4.740 -0.006 0.000 0.186 265 N C 1.961 177.169 175.510 -0.503 0.000 1.019 265 N CA 0.897 53.623 53.050 -0.540 0.000 0.856 265 N CB 0.065 37.897 38.487 -1.091 0.000 0.993 265 N HN 0.005 nan 8.380 nan 0.000 0.426 266 V N 1.271 120.938 119.914 -0.411 0.000 2.427 266 V HA -0.185 3.932 4.120 -0.006 0.000 0.248 266 V C 2.699 178.765 176.094 -0.048 0.000 1.051 266 V CA 2.147 64.343 62.300 -0.174 0.000 1.048 266 V CB -0.785 30.837 31.823 -0.336 0.000 0.666 266 V HN 0.538 nan 8.190 nan 0.000 0.456 267 T N -1.662 112.863 114.554 -0.049 0.000 2.896 267 T HA 0.006 4.353 4.350 -0.006 0.000 0.263 267 T C 1.934 176.705 174.700 0.118 0.000 1.050 267 T CA 1.202 63.305 62.100 0.005 0.000 1.140 267 T CB -0.263 68.545 68.868 -0.099 0.000 0.877 267 T HN 0.396 nan 8.240 nan 0.000 0.457 268 A N 1.876 124.817 122.820 0.201 0.000 1.902 268 A HA 0.320 4.637 4.320 -0.006 0.000 0.217 268 A C 2.794 180.424 177.584 0.076 0.000 1.181 268 A CA 1.954 54.048 52.037 0.095 0.000 0.623 268 A CB -1.387 17.655 19.000 0.071 0.000 0.818 268 A HN 0.779 nan 8.150 nan 0.000 0.443 269 A N -1.039 121.903 122.820 0.204 0.000 1.897 269 A HA -0.023 4.294 4.320 -0.006 0.000 0.215 269 A C 2.244 179.899 177.584 0.118 0.000 1.181 269 A CA 1.595 53.808 52.037 0.293 0.000 0.620 269 A CB -0.516 18.748 19.000 0.440 0.000 0.821 269 A HN 0.534 nan 8.150 nan 0.000 0.443 270 M N -0.051 119.599 119.600 0.084 0.000 2.073 270 M HA -0.169 4.307 4.480 -0.006 0.000 0.258 270 M C 2.050 178.348 176.300 -0.002 0.000 1.070 270 M CA 2.136 57.458 55.300 0.035 0.000 1.103 270 M CB -0.334 32.272 32.600 0.011 0.000 1.321 270 M HN 0.266 nan 8.290 nan 0.000 0.405 271 V N 0.573 120.479 119.914 -0.014 0.000 2.295 271 V HA -0.297 3.820 4.120 -0.006 0.000 0.246 271 V C 2.267 178.311 176.094 -0.083 0.000 1.049 271 V CA 1.909 64.188 62.300 -0.036 0.000 1.024 271 V CB -0.614 31.195 31.823 -0.023 0.000 0.648 271 V HN 0.478 nan 8.190 nan 0.000 0.447 272 I N -0.586 119.890 120.570 -0.155 0.000 2.286 272 I HA -0.167 4.000 4.170 -0.006 0.000 0.245 272 I C 2.006 178.015 176.117 -0.180 0.000 1.104 272 I CA 1.371 62.507 61.300 -0.273 0.000 1.397 272 I CB -0.149 37.453 38.000 -0.664 0.000 1.072 272 I HN 0.208 nan 8.210 nan 0.000 0.417 273 L N 0.796 121.963 121.223 -0.093 0.000 2.610 273 L HA -0.038 4.299 4.340 -0.006 0.000 0.232 273 L C 2.408 179.261 176.870 -0.028 0.000 1.149 273 L CA 0.257 55.077 54.840 -0.033 0.000 0.872 273 L CB -0.560 41.510 42.059 0.018 0.000 0.992 273 L HN 0.271 nan 8.230 nan 0.000 0.447 274 R N 1.369 121.846 120.500 -0.039 0.000 2.293 274 R HA -0.194 4.143 4.340 -0.006 0.000 0.219 274 R C 1.210 177.493 176.300 -0.029 0.000 1.091 274 R CA 1.847 57.929 56.100 -0.029 0.000 1.004 274 R CB -0.123 30.159 30.300 -0.030 0.000 0.865 274 R HN 0.594 nan 8.270 nan 0.000 0.469 275 D N -1.389 118.991 120.400 -0.034 0.000 2.367 275 D HA -0.036 4.601 4.640 -0.006 0.000 0.207 275 D C 0.762 177.047 176.300 -0.025 0.000 1.034 275 D CA 0.080 54.062 54.000 -0.031 0.000 0.861 275 D CB 0.185 40.964 40.800 -0.036 0.000 0.943 275 D HN 0.138 nan 8.370 nan 0.000 0.515 276 R N 0.406 120.894 120.500 -0.020 0.000 2.633 276 R HA 0.318 4.654 4.340 -0.006 0.000 0.348 276 R C -0.172 176.129 176.300 0.002 0.000 1.100 276 R CA -0.493 55.600 56.100 -0.012 0.000 1.068 276 R CB 0.453 30.747 30.300 -0.010 0.000 1.351 276 R HN 0.195 nan 8.270 nan 0.000 0.575 277 L N 0.869 122.090 121.223 -0.004 0.000 2.499 277 L HA 0.035 4.371 4.340 -0.006 0.000 0.273 277 L C 1.250 178.118 176.870 -0.004 0.000 1.195 277 L CA 0.877 55.719 54.840 0.003 0.000 0.882 277 L CB 0.581 42.631 42.059 -0.014 0.000 1.133 277 L HN 0.603 nan 8.230 nan 0.000 0.483 278 G N 1.781 110.587 108.800 0.010 0.000 2.187 278 G HA2 -0.300 3.656 3.960 -0.006 0.000 0.261 278 G HA3 -0.300 3.656 3.960 -0.006 0.000 0.261 278 G C 0.274 175.148 174.900 -0.044 0.000 1.000 278 G CA 0.612 45.701 45.100 -0.017 0.000 0.718 278 G HN 0.742 nan 8.290 nan 0.000 0.519 279 T N -1.185 113.351 114.554 -0.031 0.000 2.779 279 T HA 0.724 5.070 4.350 -0.006 0.000 0.280 279 T C 0.259 174.926 174.700 -0.055 0.000 0.987 279 T CA -0.978 61.090 62.100 -0.053 0.000 0.966 279 T CB 2.271 71.114 68.868 -0.041 0.000 0.933 279 T HN 0.389 nan 8.240 nan 0.000 0.442 280 L N 3.627 124.787 121.223 -0.104 0.000 2.418 280 L HA 0.436 4.772 4.340 -0.006 0.000 0.265 280 L C -2.026 174.804 176.870 -0.066 0.000 1.143 280 L CA -2.338 52.437 54.840 -0.109 0.000 0.809 280 L CB 0.060 41.969 42.059 -0.250 0.000 1.124 280 L HN 0.426 nan 8.230 nan 0.000 0.456 281 P HA 0.073 nan 4.420 nan 0.000 0.268 281 P C -2.132 175.146 177.300 -0.037 0.000 1.205 281 P CA -1.031 62.033 63.100 -0.061 0.000 0.771 281 P CB 0.092 31.740 31.700 -0.088 0.000 0.858 282 P HA -0.200 nan 4.420 nan 0.000 0.218 282 P C 0.864 178.151 177.300 -0.021 0.000 1.146 282 P CA 1.442 64.523 63.100 -0.032 0.000 0.813 282 P CB -0.184 31.498 31.700 -0.030 0.000 0.778 283 D N -1.321 119.073 120.400 -0.009 0.000 2.312 283 D HA -0.086 4.551 4.640 -0.006 0.000 0.211 283 D C 1.633 177.931 176.300 -0.005 0.000 0.964 283 D CA 0.678 54.674 54.000 -0.007 0.000 0.877 283 D CB -0.640 40.166 40.800 0.011 0.000 0.924 283 D HN 0.130 nan 8.370 nan 0.000 0.515 284 L N 0.614 121.851 121.223 0.025 0.000 2.270 284 L HA 0.101 4.437 4.340 -0.006 0.000 0.210 284 L C 2.486 179.412 176.870 0.093 0.000 1.104 284 L CA 0.590 55.470 54.840 0.067 0.000 0.804 284 L CB -0.571 41.520 42.059 0.054 0.000 0.937 284 L HN -0.011 nan 8.230 nan 0.000 0.450 285 R N 0.234 120.743 120.500 0.014 0.000 2.105 285 R HA -0.170 4.167 4.340 -0.006 0.000 0.239 285 R C -0.383 175.946 176.300 0.047 0.000 1.135 285 R CA 1.451 57.560 56.100 0.015 0.000 0.967 285 R CB -1.292 28.995 30.300 -0.021 0.000 0.861 285 R HN 0.397 nan 8.270 nan 0.000 0.442 286 P HA -0.053 nan 4.420 nan 0.000 0.218 286 P C 1.193 178.483 177.300 -0.017 0.000 1.152 286 P CA 0.997 64.089 63.100 -0.014 0.000 0.826 286 P CB -0.009 31.657 31.700 -0.057 0.000 0.790 287 I N -2.051 118.493 120.570 -0.044 0.000 2.264 287 I HA -0.277 3.889 4.170 -0.006 0.000 0.248 287 I C 2.112 178.178 176.117 -0.084 0.000 1.111 287 I CA 1.728 62.969 61.300 -0.100 0.000 1.382 287 I CB -0.534 37.366 38.000 -0.167 0.000 1.060 287 I HN -0.057 nan 8.210 nan 0.000 0.418 288 Y N -0.932 119.326 120.300 -0.069 0.000 2.314 288 Y HA -0.137 4.408 4.550 -0.007 0.000 0.294 288 Y C 2.879 178.751 175.900 -0.046 0.000 1.119 288 Y CA 1.203 59.268 58.100 -0.058 0.000 1.179 288 Y CB -0.250 38.175 38.460 -0.058 0.000 1.025 288 Y HN 0.074 nan 8.280 nan 0.000 0.541 289 S N -0.048 115.722 115.700 0.117 0.000 2.399 289 S HA -0.224 4.242 4.470 -0.006 0.000 0.231 289 S C 1.697 176.316 174.600 0.031 0.000 1.022 289 S CA 1.345 59.578 58.200 0.056 0.000 0.983 289 S CB -0.188 63.035 63.200 0.038 0.000 0.803 289 S HN 0.337 nan 8.310 nan 0.000 0.480 290 Q N 1.280 121.094 119.800 0.024 0.000 2.228 290 Q HA 0.271 4.608 4.340 -0.006 0.000 0.211 290 Q C 0.282 176.268 176.000 -0.024 0.000 0.890 290 Q CA 0.098 55.930 55.803 0.048 0.000 0.953 290 Q CB -0.223 28.560 28.738 0.075 0.000 1.053 290 Q HN 0.434 nan 8.270 nan 0.000 0.471 291 K N 0.486 120.830 120.400 -0.092 0.000 3.117 291 K HA -0.209 4.107 4.320 -0.006 0.000 0.269 291 K C -0.444 175.969 176.600 -0.311 0.000 1.098 291 K CA 0.796 56.962 56.287 -0.201 0.000 0.785 291 K CB -1.557 30.800 32.500 -0.238 0.000 1.242 291 K HN 0.596 nan 8.250 nan 0.000 0.491 292 L N -1.481 119.587 121.223 -0.260 0.000 4.429 292 L HA -0.326 4.011 4.340 -0.006 0.000 0.422 292 L C 1.354 178.154 176.870 -0.118 0.000 1.149 292 L CA 1.125 55.812 54.840 -0.255 0.000 0.972 292 L CB -1.632 40.254 42.059 -0.289 0.000 2.059 292 L HN 0.425 nan 8.230 nan 0.000 0.870 293 H N -1.115 117.943 119.070 -0.020 0.000 2.457 293 H HA -0.187 4.366 4.556 -0.005 0.000 0.297 293 H C 1.837 177.194 175.328 0.048 0.000 1.092 293 H CA 2.013 58.071 56.048 0.015 0.000 1.309 293 H CB -0.075 29.699 29.762 0.020 0.000 1.382 293 H HN 0.570 nan 8.280 nan 0.000 0.535 294 Y N 1.212 121.512 120.300 -0.000 0.000 2.298 294 Y HA -0.174 4.373 4.550 -0.006 0.000 0.287 294 Y C 1.965 177.811 175.900 -0.091 0.000 1.164 294 Y CA 0.997 59.057 58.100 -0.067 0.000 1.229 294 Y CB -0.443 37.932 38.460 -0.142 0.000 0.977 294 Y HN 0.115 nan 8.280 nan 0.000 0.538 295 L N -0.994 120.159 121.223 -0.116 0.000 2.629 295 L HA 0.011 4.348 4.340 -0.006 0.000 0.230 295 L C 1.721 178.608 176.870 0.028 0.000 1.151 295 L CA -0.224 54.512 54.840 -0.173 0.000 0.924 295 L CB -0.131 41.829 42.059 -0.166 0.000 1.137 295 L HN 0.011 nan 8.230 nan 0.000 0.457 296 V N -0.032 119.916 119.914 0.056 0.000 2.379 296 V HA -0.233 3.884 4.120 -0.006 0.000 0.245 296 V C 2.465 178.616 176.094 0.096 0.000 1.044 296 V CA 1.759 64.143 62.300 0.139 0.000 1.036 296 V CB -0.250 31.668 31.823 0.159 0.000 0.664 296 V HN 0.541 nan 8.190 nan 0.000 0.453 297 E N -0.931 119.285 120.200 0.028 0.000 2.153 297 E HA -0.303 4.044 4.350 -0.006 0.000 0.194 297 E C 2.054 178.662 176.600 0.014 0.000 0.988 297 E CA 1.804 58.203 56.400 -0.002 0.000 0.811 297 E CB -0.172 29.505 29.700 -0.039 0.000 0.746 297 E HN 0.741 nan 8.360 nan 0.000 0.466 298 W N 0.918 122.143 121.300 -0.126 0.000 2.418 298 W HA -0.033 4.623 4.660 -0.006 0.000 0.292 298 W C 1.842 178.344 176.519 -0.028 0.000 1.213 298 W CA 0.934 58.229 57.345 -0.084 0.000 1.283 298 W CB -0.073 29.313 29.460 -0.123 0.000 1.119 298 W HN 0.015 nan 8.180 nan 0.000 0.542 299 L N 0.673 122.035 121.223 0.232 0.000 2.191 299 L HA -0.191 4.146 4.340 -0.006 0.000 0.212 299 L C 2.479 179.186 176.870 -0.271 0.000 1.103 299 L CA 1.096 55.963 54.840 0.045 0.000 0.769 299 L CB -0.795 41.397 42.059 0.221 0.000 0.908 299 L HN -0.015 nan 8.230 nan 0.000 0.438 300 E N 0.290 120.356 120.200 -0.224 0.000 2.028 300 E HA -0.037 4.310 4.350 -0.006 0.000 0.191 300 E C 0.385 176.822 176.600 -0.272 0.000 0.988 300 E CA 0.839 57.077 56.400 -0.271 0.000 0.799 300 E CB -0.164 29.454 29.700 -0.137 0.000 0.755 300 E HN 0.481 nan 8.360 nan 0.000 0.447 301 N N 1.424 119.957 118.700 -0.279 0.000 2.626 301 N HA 0.172 4.908 4.740 -0.006 0.000 0.249 301 N C -2.335 172.860 175.510 -0.524 0.000 1.021 301 N CA -1.316 51.552 53.050 -0.303 0.000 0.886 301 N CB 1.766 40.138 38.487 -0.191 0.000 1.149 301 N HN -0.115 nan 8.380 nan 0.000 0.517 302 P HA -0.024 nan 4.420 nan 0.000 0.239 302 P C 1.113 178.104 177.300 -0.514 0.000 1.184 302 P CA 0.933 63.439 63.100 -0.990 0.000 0.760 302 P CB 0.153 31.477 31.700 -0.626 0.000 0.884 303 T N -4.685 109.692 114.554 -0.295 0.000 3.057 303 T HA 0.097 4.444 4.350 -0.006 0.000 0.254 303 T C 0.893 175.573 174.700 -0.033 0.000 1.094 303 T CA -0.096 61.945 62.100 -0.098 0.000 1.088 303 T CB -0.718 68.106 68.868 -0.074 0.000 0.934 303 T HN -0.167 nan 8.240 nan 0.000 0.497 304 V N 3.976 123.825 119.914 -0.108 0.000 2.872 304 V HA 0.177 4.294 4.120 -0.006 0.000 0.307 304 V C -2.056 174.168 176.094 0.217 0.000 1.072 304 V CA -1.525 60.783 62.300 0.014 0.000 1.148 304 V CB 0.722 32.529 31.823 -0.027 0.000 0.954 304 V HN 0.289 nan 8.190 nan 0.000 0.490 305 P HA -0.033 nan 4.420 nan 0.000 0.271 305 P C -0.212 177.224 177.300 0.226 0.000 1.216 305 P CA -0.250 62.989 63.100 0.231 0.000 0.771 305 P CB 0.341 32.121 31.700 0.134 0.000 0.864 306 W N 6.237 127.398 121.300 -0.231 0.000 2.443 306 W HA -0.022 4.634 4.660 -0.007 0.000 0.335 306 W C -1.750 174.552 176.519 -0.362 0.000 1.382 306 W CA -1.381 55.532 57.345 -0.720 0.000 1.305 306 W CB 0.229 28.927 29.460 -1.271 0.000 1.283 306 W HN 0.490 nan 8.180 nan 0.000 0.567 307 P HA -0.062 nan 4.420 nan 0.000 0.226 307 P C 0.113 177.107 177.300 -0.510 0.000 1.153 307 P CA 1.330 64.025 63.100 -0.676 0.000 0.777 307 P CB 0.225 31.359 31.700 -0.943 0.000 0.794 308 L N -0.902 119.808 121.223 -0.856 0.000 2.332 308 L HA 0.473 4.810 4.340 -0.006 0.000 0.269 308 L C -2.252 174.614 176.870 -0.006 0.000 1.016 308 L CA -2.852 51.764 54.840 -0.374 0.000 0.809 308 L CB 0.684 42.463 42.059 -0.466 0.000 1.280 308 L HN -0.357 nan 8.230 nan 0.000 0.447 309 P HA 0.048 nan 4.420 nan 0.000 0.269 309 P C -1.005 176.520 177.300 0.376 0.000 1.215 309 P CA -0.219 63.008 63.100 0.211 0.000 0.780 309 P CB 0.382 32.190 31.700 0.180 0.000 0.898 310 D N 0.634 121.154 120.400 0.200 0.000 2.361 310 D HA 0.059 4.696 4.640 -0.006 0.000 0.239 310 D C 0.587 176.624 176.300 -0.438 0.000 1.200 310 D CA -0.191 53.827 54.000 0.030 0.000 0.915 310 D CB 0.287 41.081 40.800 -0.009 0.000 1.170 310 D HN 0.294 nan 8.370 nan 0.000 0.444 311 I N 2.145 122.052 120.570 -1.106 0.000 2.845 311 I HA -0.165 4.002 4.170 -0.006 0.000 0.290 311 I C -0.126 175.527 176.117 -0.774 0.000 1.202 311 I CA 0.146 60.337 61.300 -1.850 0.000 1.406 311 I CB -0.140 37.108 38.000 -1.252 0.000 1.383 311 I HN 0.210 nan 8.210 nan 0.000 0.549 312 Y N 8.081 128.093 120.300 -0.480 0.000 2.610 312 Y HA 0.110 4.656 4.550 -0.006 0.000 0.332 312 Y C -1.740 174.048 175.900 -0.186 0.000 1.201 312 Y CA -1.834 56.218 58.100 -0.081 0.000 1.465 312 Y CB -0.260 38.282 38.460 0.137 0.000 1.283 312 Y HN 0.513 nan 8.280 nan 0.000 0.563 313 P HA 0.064 nan 4.420 nan 0.000 0.268 313 P C -0.800 175.945 177.300 -0.925 0.000 1.205 313 P CA 0.074 62.847 63.100 -0.544 0.000 0.771 313 P CB 0.609 32.238 31.700 -0.119 0.000 0.858 314 L N 3.080 123.176 121.223 -1.878 0.000 2.307 314 L HA 0.352 4.688 4.340 -0.006 0.000 0.284 314 L C 0.891 177.412 176.870 -0.581 0.000 1.023 314 L CA -0.925 53.274 54.840 -1.069 0.000 0.810 314 L CB 1.209 42.598 42.059 -1.117 0.000 1.231 314 L HN 0.292 nan 8.230 nan 0.000 0.423 315 K N 2.572 122.723 120.400 -0.416 0.000 2.414 315 K HA 0.059 4.376 4.320 -0.006 0.000 0.272 315 K C -0.233 176.084 176.600 -0.472 0.000 0.993 315 K CA -0.043 55.961 56.287 -0.473 0.000 0.964 315 K CB 0.542 32.632 32.500 -0.683 0.000 0.925 315 K HN 0.530 nan 8.250 nan 0.000 0.487 316 Q N 2.571 122.242 119.800 -0.214 0.000 2.307 316 Q HA 0.111 4.447 4.340 -0.006 0.000 0.259 316 Q C -1.093 174.766 176.000 -0.236 0.000 0.998 316 Q CA -0.034 55.718 55.803 -0.085 0.000 0.923 316 Q CB 0.514 29.322 28.738 0.116 0.000 1.196 316 Q HN 0.315 nan 8.270 nan 0.000 0.416 317 Y N 0.715 121.035 120.300 0.033 0.000 2.387 317 Y HA 0.259 4.806 4.550 -0.006 0.000 0.330 317 Y C 0.766 176.622 175.900 -0.072 0.000 1.133 317 Y CA -0.726 57.355 58.100 -0.031 0.000 1.152 317 Y CB 1.469 39.891 38.460 -0.062 0.000 1.215 317 Y HN 0.429 nan 8.280 nan 0.000 0.466 318 T N -0.317 114.299 114.554 0.103 0.000 2.902 318 T HA 0.077 4.424 4.350 -0.006 0.000 0.280 318 T C 1.244 175.853 174.700 -0.152 0.000 0.992 318 T CA -0.463 61.632 62.100 -0.008 0.000 1.015 318 T CB 1.421 70.290 68.868 0.001 0.000 1.044 318 T HN 0.722 nan 8.240 nan 0.000 0.520 319 S N 0.334 115.941 115.700 -0.155 0.000 2.400 319 S HA -0.114 4.353 4.470 -0.006 0.000 0.232 319 S C 1.923 176.387 174.600 -0.227 0.000 1.025 319 S CA 1.014 59.041 58.200 -0.289 0.000 0.993 319 S CB -0.371 62.825 63.200 -0.007 0.000 0.808 319 S HN 0.517 nan 8.310 nan 0.000 0.478 320 M N 1.097 120.627 119.600 -0.117 0.000 2.288 320 M HA 0.015 4.491 4.480 -0.006 0.000 0.266 320 M C 1.494 177.732 176.300 -0.103 0.000 1.072 320 M CA 0.973 56.223 55.300 -0.083 0.000 1.132 320 M CB -1.224 31.353 32.600 -0.038 0.000 1.386 320 M HN 0.263 nan 8.290 nan 0.000 0.432 321 D N 0.207 120.539 120.400 -0.112 0.000 2.144 321 D HA -0.095 4.541 4.640 -0.006 0.000 0.199 321 D C 2.180 178.348 176.300 -0.221 0.000 0.984 321 D CA 1.081 55.004 54.000 -0.128 0.000 0.834 321 D CB 0.049 40.818 40.800 -0.051 0.000 0.955 321 D HN 0.151 nan 8.370 nan 0.000 0.465 322 V N 0.803 120.535 119.914 -0.303 0.000 2.453 322 V HA -0.158 3.959 4.120 -0.006 0.000 0.247 322 V C 2.392 178.363 176.094 -0.206 0.000 1.048 322 V CA 1.354 63.449 62.300 -0.342 0.000 1.049 322 V CB -0.301 31.132 31.823 -0.650 0.000 0.672 322 V HN 0.169 nan 8.190 nan 0.000 0.457 323 E N 0.060 120.159 120.200 -0.170 0.000 2.106 323 E HA -0.211 4.136 4.350 -0.006 0.000 0.192 323 E C 2.437 179.010 176.600 -0.045 0.000 0.984 323 E CA 0.907 57.259 56.400 -0.081 0.000 0.806 323 E CB 0.021 29.685 29.700 -0.061 0.000 0.750 323 E HN 0.462 nan 8.360 nan 0.000 0.458 324 R N -0.021 120.439 120.500 -0.066 0.000 2.080 324 R HA -0.133 4.203 4.340 -0.006 0.000 0.236 324 R C 2.635 178.905 176.300 -0.049 0.000 1.137 324 R CA 1.650 57.720 56.100 -0.051 0.000 0.943 324 R CB -0.476 29.785 30.300 -0.065 0.000 0.846 324 R HN 0.053 nan 8.270 nan 0.000 0.431 325 S N 0.317 115.966 115.700 -0.086 0.000 2.383 325 S HA -0.086 4.380 4.470 -0.006 0.000 0.229 325 S C 1.843 176.430 174.600 -0.023 0.000 1.030 325 S CA 1.069 59.220 58.200 -0.082 0.000 1.002 325 S CB -0.098 63.015 63.200 -0.144 0.000 0.829 325 S HN 0.253 nan 8.310 nan 0.000 0.467 326 L N 0.743 121.975 121.223 0.015 0.000 2.179 326 L HA 0.047 4.384 4.340 -0.006 0.000 0.208 326 L C 2.349 179.307 176.870 0.146 0.000 1.096 326 L CA 0.537 55.451 54.840 0.124 0.000 0.779 326 L CB -0.355 41.815 42.059 0.185 0.000 0.922 326 L HN 0.342 nan 8.230 nan 0.000 0.443 327 L N -0.299 120.979 121.223 0.092 0.000 2.017 327 L HA -0.105 4.231 4.340 -0.006 0.000 0.208 327 L C 1.882 178.762 176.870 0.018 0.000 1.073 327 L CA 1.352 56.231 54.840 0.065 0.000 0.745 327 L CB -1.099 40.984 42.059 0.040 0.000 0.894 327 L HN 0.454 nan 8.230 nan 0.000 0.432 328 T N 0.000 114.556 114.554 0.003 0.000 3.816 328 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 328 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 328 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658