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 3hgq_1_C DATA FIRST_RESID 27 DATA SEQUENCE TSGDYWLPTT XSLYQKELTD QIVSLHYSDI LRYFETSHYK EDVILESXKT DATA SEQUENCE XCLNGSLVAT HPYLLIDHYX PKSLITRDVP AHLAENSGKF SVLRDLINLV DATA SEQUENCE QEYETETAIV CRPGRTXDLL EALLLGNKVH IKRYDGHSIK XXXXXXDFSC DATA SEQUENCE TVHLFSSEGI NFTKYPIKSK ARFDXLICLD TTVDTSQKDI QYLLQYKXXX DATA SEQUENCE XXXERYAPIV RLVAINSIDH CRLFFGKKFD KNSREYLENV TAAXVILRDR DATA SEQUENCE LGTLPPDLRP IYSQKLHYLV EWLENPTVPW PLPDIYPLKQ YTSXDVERSL 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 0.000 174.897 174.700 0.329 0.000 1.109 27 T CA 0.000 62.308 62.100 0.346 0.000 1.349 27 T CB 0.000 69.143 68.868 0.458 0.000 0.612 28 S N 0.097 115.922 115.700 0.209 0.000 2.593 28 S HA 0.410 4.880 4.470 0.000 0.000 0.217 28 S C 1.677 176.167 174.600 -0.184 0.000 0.966 28 S CA 0.663 58.850 58.200 -0.021 0.000 0.914 28 S CB -0.238 62.909 63.200 -0.089 0.000 0.776 28 S HN 2.066 nan 8.310 nan 0.000 0.523 29 G N 1.341 109.952 108.800 -0.316 0.000 2.198 29 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 29 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 29 G C -0.306 174.143 174.900 -0.751 0.000 1.025 29 G CA 0.321 45.156 45.100 -0.441 0.000 0.769 29 G HN 0.620 nan 8.290 nan 0.000 0.507 30 D N -0.606 119.099 120.400 -1.159 0.000 2.381 30 D HA 0.456 5.096 4.640 0.000 0.000 0.245 30 D C -0.478 175.357 176.300 -0.774 0.000 1.297 30 D CA -0.460 53.084 54.000 -0.761 0.000 0.931 30 D CB 0.289 40.854 40.800 -0.393 0.000 1.334 30 D HN 0.162 nan 8.370 nan 0.000 0.535 31 Y N 0.960 120.991 120.300 -0.447 0.000 2.528 31 Y HA 0.627 5.177 4.550 0.000 0.000 0.335 31 Y C 0.410 176.047 175.900 -0.439 0.000 1.093 31 Y CA -1.214 56.469 58.100 -0.694 0.000 1.134 31 Y CB 0.818 38.169 38.460 -1.848 0.000 1.253 31 Y HN 0.164 nan 8.280 nan 0.000 0.478 32 W N 2.569 123.668 121.300 -0.334 0.000 2.570 32 W HA 0.681 5.341 4.660 0.000 0.000 0.337 32 W C -2.155 174.362 176.519 -0.003 0.000 1.067 32 W CA -2.126 55.116 57.345 -0.173 0.000 1.229 32 W CB 1.110 30.490 29.460 -0.134 0.000 1.355 32 W HN 0.476 nan 8.180 nan 0.000 0.555 33 L N 6.067 127.202 121.223 -0.148 0.000 2.401 33 L HA 0.494 4.834 4.340 0.000 0.000 0.263 33 L C -2.488 174.170 176.870 -0.353 0.000 1.004 33 L CA -2.511 52.226 54.840 -0.172 0.000 0.881 33 L CB 0.754 42.847 42.059 0.056 0.000 1.219 33 L HN 0.105 nan 8.230 nan 0.000 0.441 34 P HA 0.243 nan 4.420 nan 0.000 0.266 34 P C -0.791 176.345 177.300 -0.273 0.000 1.195 34 P CA 0.159 62.837 63.100 -0.703 0.000 0.768 34 P CB 0.600 31.711 31.700 -0.981 0.000 0.838 35 T N -1.371 113.053 114.554 -0.217 0.000 2.906 35 T HA 0.622 4.972 4.350 0.000 0.000 0.295 35 T C 0.064 174.673 174.700 -0.152 0.000 1.061 35 T CA -0.656 61.371 62.100 -0.121 0.000 1.000 35 T CB 1.011 69.871 68.868 -0.013 0.000 1.103 35 T HN 0.400 nan 8.240 nan 0.000 0.486 39 L N 1.438 122.651 121.223 -0.017 0.000 2.043 39 L HA -0.013 4.327 4.340 0.000 0.000 0.212 39 L C 2.015 178.912 176.870 0.044 0.000 1.075 39 L CA 2.445 57.287 54.840 0.004 0.000 0.752 39 L CB -1.262 40.802 42.059 0.008 0.000 0.891 39 L HN 0.914 nan 8.230 nan 0.000 0.432 40 Y N 0.310 120.548 120.300 -0.104 0.000 2.200 40 Y HA -0.224 4.326 4.550 0.000 0.000 0.290 40 Y C 2.591 178.419 175.900 -0.120 0.000 1.137 40 Y CA 2.048 60.080 58.100 -0.113 0.000 1.163 40 Y CB -0.548 37.824 38.460 -0.146 0.000 0.988 40 Y HN 0.422 nan 8.280 nan 0.000 0.518 41 Q N 0.060 119.709 119.800 -0.252 0.000 2.084 41 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 41 Q C 2.180 178.053 176.000 -0.212 0.000 0.978 41 Q CA 1.921 57.526 55.803 -0.329 0.000 0.844 41 Q CB -0.068 28.520 28.738 -0.249 0.000 0.898 41 Q HN 0.477 nan 8.270 nan 0.000 0.426 42 K N 0.432 120.758 120.400 -0.123 0.000 1.985 42 K HA -0.210 4.110 4.320 0.000 0.000 0.210 42 K C 2.037 178.594 176.600 -0.071 0.000 1.047 42 K CA 1.427 57.666 56.287 -0.079 0.000 0.932 42 K CB -0.130 32.342 32.500 -0.047 0.000 0.716 42 K HN 0.003 nan 8.250 nan 0.000 0.439 43 E N 1.305 121.478 120.200 -0.046 0.000 2.204 43 E HA -0.080 4.270 4.350 0.000 0.000 0.194 43 E C 1.785 178.358 176.600 -0.045 0.000 0.989 43 E CA 0.689 57.078 56.400 -0.017 0.000 0.824 43 E CB -0.132 29.589 29.700 0.035 0.000 0.756 43 E HN 0.196 nan 8.360 nan 0.000 0.477 44 L N -0.205 120.933 121.223 -0.141 0.000 1.994 44 L HA -0.210 4.130 4.340 0.000 0.000 0.208 44 L C 2.251 179.053 176.870 -0.113 0.000 1.071 44 L CA 1.874 56.602 54.840 -0.187 0.000 0.745 44 L CB -0.697 41.112 42.059 -0.416 0.000 0.892 44 L HN 0.240 nan 8.230 nan 0.000 0.431 45 T N -1.179 113.307 114.554 -0.114 0.000 2.684 45 T HA -0.261 4.089 4.350 0.000 0.000 0.267 45 T C 1.454 176.134 174.700 -0.034 0.000 1.036 45 T CA 1.780 63.839 62.100 -0.070 0.000 1.148 45 T CB -0.371 68.457 68.868 -0.066 0.000 0.863 45 T HN 0.358 nan 8.240 nan 0.000 0.436 46 D N 0.784 121.166 120.400 -0.031 0.000 2.133 46 D HA -0.141 4.499 4.640 0.000 0.000 0.195 46 D C 2.287 178.593 176.300 0.010 0.000 0.997 46 D CA 1.453 55.448 54.000 -0.008 0.000 0.840 46 D CB -0.139 40.655 40.800 -0.010 0.000 0.947 46 D HN 0.453 nan 8.370 nan 0.000 0.452 47 Q N -0.435 119.368 119.800 0.004 0.000 2.046 47 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 47 Q C 2.566 178.594 176.000 0.046 0.000 0.975 47 Q CA 1.100 56.914 55.803 0.020 0.000 0.836 47 Q CB -0.068 28.677 28.738 0.011 0.000 0.896 47 Q HN 0.428 nan 8.270 nan 0.000 0.428 48 I N 0.195 120.788 120.570 0.040 0.000 2.194 48 I HA -0.309 3.861 4.170 0.000 0.000 0.246 48 I C 2.176 178.390 176.117 0.161 0.000 1.093 48 I CA 1.022 62.378 61.300 0.094 0.000 1.355 48 I CB -0.372 37.648 38.000 0.034 0.000 1.046 48 I HN 0.084 nan 8.210 nan 0.000 0.413 49 V N -0.095 119.870 119.914 0.085 0.000 2.295 49 V HA -0.265 3.855 4.120 0.000 0.000 0.246 49 V C 2.510 178.702 176.094 0.164 0.000 1.049 49 V CA 2.122 64.480 62.300 0.098 0.000 1.024 49 V CB -0.639 31.214 31.823 0.050 0.000 0.648 49 V HN 0.358 nan 8.190 nan 0.000 0.447 50 S N -0.126 115.652 115.700 0.130 0.000 2.400 50 S HA -0.199 4.271 4.470 0.000 0.000 0.232 50 S C 1.871 176.556 174.600 0.142 0.000 1.025 50 S CA 1.642 59.922 58.200 0.133 0.000 0.993 50 S CB -0.416 62.814 63.200 0.050 0.000 0.808 50 S HN 0.402 nan 8.310 nan 0.000 0.478 51 L N 1.389 122.684 121.223 0.120 0.000 1.994 51 L HA -0.107 4.233 4.340 0.000 0.000 0.208 51 L C 1.710 178.588 176.870 0.014 0.000 1.071 51 L CA 1.803 56.668 54.840 0.042 0.000 0.745 51 L CB -0.458 41.603 42.059 0.004 0.000 0.892 51 L HN 0.436 nan 8.230 nan 0.000 0.431 52 H N -2.185 116.923 119.070 0.063 0.000 2.555 52 H HA -0.056 4.501 4.556 0.000 0.000 0.283 52 H C 1.340 176.717 175.328 0.081 0.000 1.037 52 H CA 0.347 56.424 56.048 0.049 0.000 1.169 52 H CB -0.059 29.704 29.762 0.003 0.000 1.375 52 H HN 0.427 nan 8.280 nan 0.000 0.582 53 Y N 2.154 122.514 120.300 0.100 0.000 2.002 53 Y HA -0.396 4.155 4.550 0.000 0.000 0.268 53 Y C 2.820 178.766 175.900 0.077 0.000 1.177 53 Y CA 2.224 60.369 58.100 0.075 0.000 1.111 53 Y CB -0.347 38.139 38.460 0.043 0.000 0.952 53 Y HN 0.138 nan 8.280 nan 0.000 0.491 54 S N -0.368 115.446 115.700 0.189 0.000 2.368 54 S HA -0.197 4.273 4.470 0.000 0.000 0.225 54 S C 1.733 176.343 174.600 0.015 0.000 1.030 54 S CA 1.689 59.933 58.200 0.074 0.000 0.999 54 S CB -0.636 62.661 63.200 0.161 0.000 0.844 54 S HN 0.645 nan 8.310 nan 0.000 0.459 55 D N 1.241 121.673 120.400 0.053 0.000 2.149 55 D HA -0.060 4.580 4.640 0.000 0.000 0.198 55 D C 1.819 178.150 176.300 0.050 0.000 0.990 55 D CA 1.084 55.116 54.000 0.053 0.000 0.839 55 D CB -0.366 40.480 40.800 0.076 0.000 0.948 55 D HN 0.492 nan 8.370 nan 0.000 0.460 56 I N 0.337 120.933 120.570 0.043 0.000 2.142 56 I HA -0.243 3.927 4.170 0.000 0.000 0.240 56 I C 2.426 178.648 176.117 0.176 0.000 1.078 56 I CA 0.720 62.078 61.300 0.097 0.000 1.343 56 I CB -0.263 37.786 38.000 0.082 0.000 1.046 56 I HN -0.020 nan 8.210 nan 0.000 0.405 57 L N 0.214 121.442 121.223 0.009 0.000 2.081 57 L HA -0.254 4.086 4.340 0.000 0.000 0.212 57 L C 2.766 179.686 176.870 0.083 0.000 1.080 57 L CA 1.298 56.150 54.840 0.020 0.000 0.754 57 L CB -0.599 41.379 42.059 -0.136 0.000 0.893 57 L HN 0.218 nan 8.230 nan 0.000 0.433 58 R N -0.178 120.356 120.500 0.057 0.000 2.070 58 R HA -0.256 4.084 4.340 0.000 0.000 0.233 58 R C 2.375 178.704 176.300 0.047 0.000 1.137 58 R CA 1.828 57.961 56.100 0.055 0.000 0.945 58 R CB -0.926 29.403 30.300 0.048 0.000 0.845 58 R HN 0.340 nan 8.270 nan 0.000 0.430 59 Y N -0.675 119.554 120.300 -0.118 0.000 2.298 59 Y HA -0.212 4.338 4.550 0.000 0.000 0.287 59 Y C 1.045 176.731 175.900 -0.357 0.000 1.164 59 Y CA 1.629 59.562 58.100 -0.279 0.000 1.229 59 Y CB -0.015 38.193 38.460 -0.420 0.000 0.977 59 Y HN 0.111 nan 8.280 nan 0.000 0.538 60 F N -0.550 119.361 119.950 -0.065 0.000 2.582 60 F HA 0.113 4.640 4.527 0.000 0.000 0.290 60 F C 2.223 177.964 175.800 -0.098 0.000 1.115 60 F CA 0.722 58.643 58.000 -0.131 0.000 1.445 60 F CB -0.388 38.587 39.000 -0.042 0.000 1.126 60 F HN 0.021 nan 8.300 nan 0.000 0.574 61 E N 0.456 120.717 120.200 0.101 0.000 1.998 61 E HA -0.148 4.202 4.350 0.000 0.000 0.195 61 E C 0.890 177.512 176.600 0.037 0.000 0.994 61 E CA 1.535 57.972 56.400 0.062 0.000 0.835 61 E CB -0.247 29.486 29.700 0.054 0.000 0.786 61 E HN 0.168 nan 8.360 nan 0.000 0.467 62 T N 1.098 115.675 114.554 0.038 0.000 4.280 62 T HA 0.120 4.471 4.350 0.000 0.000 0.245 62 T C 0.213 174.932 174.700 0.031 0.000 1.100 62 T CA -0.052 62.093 62.100 0.075 0.000 1.137 62 T CB -0.538 68.433 68.868 0.172 0.000 1.296 62 T HN 0.227 nan 8.240 nan 0.000 0.998 63 S N 1.925 117.628 115.700 0.004 0.000 2.579 63 S HA 0.155 4.625 4.470 0.000 0.000 0.275 63 S C 0.928 175.570 174.600 0.070 0.000 1.345 63 S CA 0.131 58.301 58.200 -0.049 0.000 1.031 63 S CB 0.374 63.560 63.200 -0.023 0.000 0.892 63 S HN 0.928 nan 8.310 nan 0.000 0.529 64 H N 1.125 120.124 119.070 -0.117 0.000 5.008 64 H HA -0.352 4.204 4.556 0.000 0.000 0.076 64 H C 0.868 176.198 175.328 0.004 0.000 0.562 64 H CA 2.402 58.415 56.048 -0.057 0.000 1.089 64 H CB -1.597 28.155 29.762 -0.017 0.000 0.500 64 H HN 0.897 nan 8.280 nan 0.000 0.725 65 Y N 3.928 124.150 120.300 -0.131 0.000 2.053 65 Y HA -0.171 4.379 4.550 0.000 0.000 0.277 65 Y C 1.018 176.801 175.900 -0.195 0.000 1.159 65 Y CA 3.260 61.263 58.100 -0.161 0.000 1.125 65 Y CB -0.381 38.053 38.460 -0.042 0.000 0.969 65 Y HN 0.565 nan 8.280 nan 0.000 0.492 66 K N 1.169 121.321 120.400 -0.414 0.000 6.419 66 K HA -0.255 4.065 4.320 0.000 0.000 0.697 66 K C -0.922 175.331 176.600 -0.578 0.000 2.234 66 K CA 1.240 57.273 56.287 -0.422 0.000 1.630 66 K CB -1.518 30.815 32.500 -0.279 0.000 1.843 66 K HN 0.665 nan 8.250 nan 0.000 0.295 67 E N 2.737 122.664 120.200 -0.455 0.000 2.248 67 E HA 0.175 4.525 4.350 0.000 0.000 0.272 67 E C -0.261 176.233 176.600 -0.176 0.000 1.008 67 E CA -1.002 55.183 56.400 -0.358 0.000 0.856 67 E CB 1.028 30.575 29.700 -0.256 0.000 1.120 67 E HN 0.474 nan 8.360 nan 0.000 0.397 68 D N 1.181 121.500 120.400 -0.134 0.000 2.117 68 D HA -0.134 4.506 4.640 0.000 0.000 0.197 68 D C 1.896 178.161 176.300 -0.057 0.000 0.987 68 D CA 0.891 54.841 54.000 -0.083 0.000 0.829 68 D CB -0.065 40.697 40.800 -0.063 0.000 0.961 68 D HN 0.229 nan 8.370 nan 0.000 0.460 69 V N 1.590 121.475 119.914 -0.048 0.000 2.282 69 V HA -0.249 3.871 4.120 0.000 0.000 0.249 69 V C 2.440 178.517 176.094 -0.027 0.000 1.057 69 V CA 1.115 63.397 62.300 -0.029 0.000 1.032 69 V CB -0.283 31.528 31.823 -0.020 0.000 0.645 69 V HN 0.193 nan 8.190 nan 0.000 0.447 70 I N -0.579 119.972 120.570 -0.031 0.000 2.226 70 I HA -0.199 3.971 4.170 0.000 0.000 0.245 70 I C 2.367 178.450 176.117 -0.056 0.000 1.100 70 I CA 1.563 62.852 61.300 -0.019 0.000 1.374 70 I CB -1.184 36.823 38.000 0.013 0.000 1.057 70 I HN 0.279 nan 8.210 nan 0.000 0.413 71 L N 0.198 121.390 121.223 -0.051 0.000 1.989 71 L HA -0.225 4.115 4.340 0.000 0.000 0.211 71 L C 2.614 179.421 176.870 -0.105 0.000 1.071 71 L CA 1.421 56.209 54.840 -0.087 0.000 0.749 71 L CB -0.688 41.341 42.059 -0.050 0.000 0.890 71 L HN 0.203 nan 8.230 nan 0.000 0.431 72 E N -0.078 120.086 120.200 -0.061 0.000 2.160 72 E HA -0.123 4.227 4.350 0.000 0.000 0.195 72 E C 1.421 178.004 176.600 -0.028 0.000 0.991 72 E CA 0.565 56.941 56.400 -0.040 0.000 0.810 72 E CB -0.252 29.436 29.700 -0.021 0.000 0.742 72 E HN 0.312 nan 8.360 nan 0.000 0.466 79 L N 2.958 124.155 121.223 -0.043 0.000 1.994 79 L HA -0.004 4.336 4.340 0.000 0.000 0.208 79 L C 1.879 178.744 176.870 -0.008 0.000 1.071 79 L CA 2.470 57.304 54.840 -0.009 0.000 0.745 79 L CB -0.714 41.344 42.059 -0.001 0.000 0.892 79 L HN 0.360 nan 8.230 nan 0.000 0.431 80 N N 0.273 118.963 118.700 -0.017 0.000 2.223 80 N HA -0.122 4.618 4.740 0.000 0.000 0.185 80 N C 1.783 177.277 175.510 -0.027 0.000 1.016 80 N CA 1.349 54.394 53.050 -0.010 0.000 0.863 80 N CB -0.841 37.652 38.487 0.010 0.000 0.983 80 N HN 0.588 nan 8.380 nan 0.000 0.429 81 G N 0.147 108.923 108.800 -0.041 0.000 2.418 81 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 81 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 81 G C 1.804 176.692 174.900 -0.019 0.000 1.158 81 G CA 0.888 45.964 45.100 -0.040 0.000 0.771 81 G HN 0.278 nan 8.290 nan 0.000 0.545 82 S N 0.459 116.159 115.700 0.000 0.000 2.356 82 S HA -0.046 4.424 4.470 0.000 0.000 0.223 82 S C 2.346 176.960 174.600 0.024 0.000 1.032 82 S CA 0.983 59.197 58.200 0.024 0.000 1.005 82 S CB -0.288 62.936 63.200 0.040 0.000 0.867 82 S HN 0.328 nan 8.310 nan 0.000 0.449 83 L N 1.013 122.246 121.223 0.016 0.000 1.989 83 L HA -0.130 4.210 4.340 0.000 0.000 0.211 83 L C 2.372 179.240 176.870 -0.004 0.000 1.071 83 L CA 1.094 55.948 54.840 0.022 0.000 0.749 83 L CB -0.906 41.166 42.059 0.021 0.000 0.890 83 L HN 0.189 nan 8.230 nan 0.000 0.431 84 V N 0.196 120.081 119.914 -0.048 0.000 2.392 84 V HA -0.324 3.796 4.120 0.000 0.000 0.249 84 V C 2.760 178.784 176.094 -0.117 0.000 1.059 84 V CA 1.787 64.016 62.300 -0.118 0.000 1.051 84 V CB -1.043 30.686 31.823 -0.157 0.000 0.658 84 V HN 0.515 nan 8.190 nan 0.000 0.455 85 A N 0.196 122.981 122.820 -0.058 0.000 1.978 85 A HA -0.243 4.077 4.320 0.000 0.000 0.220 85 A C 2.477 180.055 177.584 -0.010 0.000 1.170 85 A CA 2.599 54.615 52.037 -0.034 0.000 0.636 85 A CB -0.662 18.343 19.000 0.009 0.000 0.810 85 A HN 0.633 nan 8.150 nan 0.000 0.448 86 T N -4.717 109.855 114.554 0.029 0.000 3.040 86 T HA 0.237 4.587 4.350 0.000 0.000 0.252 86 T C 0.374 175.105 174.700 0.052 0.000 1.064 86 T CA 0.981 63.152 62.100 0.118 0.000 1.110 86 T CB -0.080 68.906 68.868 0.196 0.000 0.921 86 T HN 0.572 nan 8.240 nan 0.000 0.480 87 H N -0.558 118.423 119.070 -0.148 0.000 3.153 87 H HA 0.319 4.875 4.556 0.000 0.000 0.323 87 H C -2.683 172.508 175.328 -0.229 0.000 1.096 87 H CA -1.006 54.857 56.048 -0.308 0.000 1.385 87 H CB 1.817 31.272 29.762 -0.512 0.000 2.027 87 H HN -0.245 nan 8.280 nan 0.000 0.499 88 P HA -0.186 nan 4.420 nan 0.000 0.218 88 P C 0.853 178.170 177.300 0.028 0.000 1.148 88 P CA 1.224 64.179 63.100 -0.241 0.000 0.822 88 P CB 0.063 31.506 31.700 -0.429 0.000 0.784 89 Y N -0.832 119.643 120.300 0.291 0.000 2.421 89 Y HA -0.062 4.488 4.550 0.000 0.000 0.292 89 Y C 2.131 178.073 175.900 0.071 0.000 1.136 89 Y CA 0.338 58.532 58.100 0.157 0.000 1.255 89 Y CB -1.453 37.045 38.460 0.063 0.000 0.991 89 Y HN -0.064 nan 8.280 nan 0.000 0.552 90 L N -1.190 120.149 121.223 0.192 0.000 2.362 90 L HA -0.166 4.174 4.340 0.000 0.000 0.219 90 L C 1.849 178.770 176.870 0.086 0.000 1.134 90 L CA 0.781 55.689 54.840 0.113 0.000 0.807 90 L CB -0.205 41.907 42.059 0.088 0.000 0.927 90 L HN 0.246 nan 8.230 nan 0.000 0.447 91 L N -1.323 119.949 121.223 0.083 0.000 2.685 91 L HA 0.353 4.693 4.340 0.000 0.000 0.235 91 L C 0.387 177.297 176.870 0.067 0.000 1.070 91 L CA 0.709 55.578 54.840 0.048 0.000 0.888 91 L CB 0.894 42.951 42.059 -0.003 0.000 1.203 91 L HN -0.087 nan 8.230 nan 0.000 0.499 92 I N 0.122 120.769 120.570 0.129 0.000 2.542 92 I HA 0.198 4.368 4.170 0.000 0.000 0.278 92 I C 0.071 176.369 176.117 0.301 0.000 1.069 92 I CA -0.513 60.874 61.300 0.144 0.000 1.100 92 I CB 1.465 39.511 38.000 0.077 0.000 1.204 92 I HN -0.099 nan 8.210 nan 0.000 0.470 93 D N 2.725 123.273 120.400 0.247 0.000 2.133 93 D HA -0.165 4.475 4.640 0.000 0.000 0.195 93 D C 0.762 177.221 176.300 0.265 0.000 0.997 93 D CA 1.433 55.557 54.000 0.208 0.000 0.840 93 D CB -0.176 40.700 40.800 0.127 0.000 0.947 93 D HN 0.499 nan 8.370 nan 0.000 0.452 94 H N 0.428 119.562 119.070 0.107 0.000 3.199 94 H HA -0.154 4.402 4.556 0.000 0.000 0.267 94 H C 0.031 175.491 175.328 0.220 0.000 0.848 94 H CA 0.366 56.429 56.048 0.027 0.000 1.426 94 H CB -0.363 29.491 29.762 0.153 0.000 1.350 94 H HN 0.117 nan 8.280 nan 0.000 0.527 98 K N -0.301 120.064 120.400 -0.059 0.000 2.217 98 K HA 0.130 4.450 4.320 0.000 0.000 0.202 98 K C 0.659 177.233 176.600 -0.043 0.000 1.051 98 K CA 0.799 57.053 56.287 -0.054 0.000 0.952 98 K CB 0.166 32.641 32.500 -0.043 0.000 0.736 98 K HN 0.348 nan 8.250 nan 0.000 0.453 99 S N 0.238 115.918 115.700 -0.034 0.000 2.473 99 S HA 0.350 4.820 4.470 0.000 0.000 0.307 99 S C 0.263 174.854 174.600 -0.014 0.000 1.094 99 S CA -0.778 57.410 58.200 -0.021 0.000 1.070 99 S CB 0.957 64.150 63.200 -0.012 0.000 1.019 99 S HN 0.124 nan 8.310 nan 0.000 0.480 100 L N 5.228 126.447 121.223 -0.007 0.000 2.667 100 L HA 0.348 4.688 4.340 0.000 0.000 0.232 100 L C 0.847 177.731 176.870 0.023 0.000 1.138 100 L CA 0.183 55.030 54.840 0.010 0.000 0.921 100 L CB -0.189 41.873 42.059 0.005 0.000 1.180 100 L HN 0.670 nan 8.230 nan 0.000 0.487 101 I N -1.334 119.245 120.570 0.016 0.000 3.265 101 I HA -0.021 4.149 4.170 0.000 0.000 0.282 101 I C 1.542 177.672 176.117 0.022 0.000 1.207 101 I CA 0.145 61.456 61.300 0.018 0.000 1.449 101 I CB -0.086 37.922 38.000 0.013 0.000 1.121 101 I HN 0.224 nan 8.210 nan 0.000 0.442 102 T N -0.418 114.147 114.554 0.018 0.000 2.908 102 T HA -0.091 4.259 4.350 0.000 0.000 0.325 102 T C 1.304 176.020 174.700 0.027 0.000 1.092 102 T CA -0.120 61.991 62.100 0.018 0.000 1.125 102 T CB 0.842 69.716 68.868 0.010 0.000 1.016 102 T HN 0.288 nan 8.240 nan 0.000 0.550 103 R N 1.353 121.867 120.500 0.025 0.000 2.117 103 R HA -0.169 4.171 4.340 0.000 0.000 0.243 103 R C 1.826 178.151 176.300 0.041 0.000 1.143 103 R CA 2.281 58.398 56.100 0.030 0.000 0.968 103 R CB -0.520 29.795 30.300 0.025 0.000 0.863 103 R HN 0.942 nan 8.270 nan 0.000 0.444 104 D N -0.395 120.030 120.400 0.041 0.000 2.289 104 D HA -0.084 4.557 4.640 0.000 0.000 0.207 104 D C 1.888 178.247 176.300 0.100 0.000 0.966 104 D CA 0.421 54.455 54.000 0.057 0.000 0.868 104 D CB -0.251 40.568 40.800 0.033 0.000 0.943 104 D HN 0.157 nan 8.370 nan 0.000 0.514 105 V N 2.091 122.064 119.914 0.099 0.000 2.231 105 V HA -0.233 3.887 4.120 0.000 0.000 0.248 105 V C -0.339 175.870 176.094 0.191 0.000 1.054 105 V CA 2.386 64.781 62.300 0.158 0.000 1.015 105 V CB -1.510 30.383 31.823 0.116 0.000 0.638 105 V HN 0.191 nan 8.190 nan 0.000 0.444 106 P HA -0.241 nan 4.420 nan 0.000 0.216 106 P C 1.676 179.068 177.300 0.153 0.000 1.157 106 P CA 2.439 65.618 63.100 0.133 0.000 0.880 106 P CB -0.217 31.530 31.700 0.079 0.000 0.791 107 A N -1.177 121.725 122.820 0.137 0.000 1.902 107 A HA -0.257 4.063 4.320 0.000 0.000 0.217 107 A C 2.349 180.034 177.584 0.169 0.000 1.181 107 A CA 1.673 53.788 52.037 0.130 0.000 0.623 107 A CB -1.845 17.218 19.000 0.104 0.000 0.818 107 A HN 0.279 nan 8.150 nan 0.000 0.443 108 H N -0.049 119.085 119.070 0.108 0.000 2.353 108 H HA -0.065 4.491 4.556 0.000 0.000 0.300 108 H C 1.918 177.349 175.328 0.173 0.000 1.090 108 H CA 1.759 57.881 56.048 0.123 0.000 1.327 108 H CB -0.126 29.716 29.762 0.133 0.000 1.383 108 H HN 0.421 nan 8.280 nan 0.000 0.508 109 L N 0.409 121.705 121.223 0.121 0.000 2.046 109 L HA -0.159 4.181 4.340 0.000 0.000 0.208 109 L C 3.143 180.126 176.870 0.188 0.000 1.077 109 L CA 1.056 56.002 54.840 0.176 0.000 0.747 109 L CB -0.569 41.661 42.059 0.285 0.000 0.896 109 L HN 0.318 nan 8.230 nan 0.000 0.432 110 A N -0.440 122.502 122.820 0.203 0.000 1.930 110 A HA -0.242 4.079 4.320 0.000 0.000 0.217 110 A C 2.215 179.832 177.584 0.056 0.000 1.175 110 A CA 1.600 53.748 52.037 0.184 0.000 0.627 110 A CB -0.484 18.612 19.000 0.160 0.000 0.815 110 A HN 0.449 nan 8.150 nan 0.000 0.443 111 E N -0.571 119.638 120.200 0.015 0.000 2.409 111 E HA -0.140 4.210 4.350 0.000 0.000 0.198 111 E C 0.792 177.331 176.600 -0.101 0.000 1.024 111 E CA 1.027 57.414 56.400 -0.022 0.000 0.861 111 E CB -0.096 29.611 29.700 0.011 0.000 0.788 111 E HN 0.734 nan 8.360 nan 0.000 0.521 112 N N -0.844 117.736 118.700 -0.201 0.000 2.171 112 N HA 0.044 4.784 4.740 0.000 0.000 0.212 112 N C -1.206 173.990 175.510 -0.523 0.000 1.184 112 N CA -0.147 52.697 53.050 -0.342 0.000 0.888 112 N CB 1.392 39.601 38.487 -0.465 0.000 1.038 112 N HN -0.136 nan 8.380 nan 0.000 0.517 113 S N -1.073 114.394 115.700 -0.388 0.000 2.680 113 S HA 0.363 4.833 4.470 0.000 0.000 0.262 113 S C 1.049 175.607 174.600 -0.071 0.000 1.138 113 S CA -0.673 57.323 58.200 -0.340 0.000 1.072 113 S CB 0.591 63.455 63.200 -0.559 0.000 1.097 113 S HN 0.213 nan 8.310 nan 0.000 0.468 114 G N 3.986 112.749 108.800 -0.061 0.000 2.475 114 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 114 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 114 G C 1.232 176.169 174.900 0.062 0.000 1.125 114 G CA 1.228 46.326 45.100 -0.005 0.000 0.755 114 G HN 0.710 nan 8.290 nan 0.000 0.565 115 K N -0.348 120.107 120.400 0.092 0.000 2.026 115 K HA -0.018 4.302 4.320 0.000 0.000 0.208 115 K C 2.200 178.955 176.600 0.258 0.000 1.048 115 K CA 1.007 57.391 56.287 0.163 0.000 0.929 115 K CB -0.339 32.278 32.500 0.195 0.000 0.713 115 K HN 0.388 nan 8.250 nan 0.000 0.439 116 F N 0.497 120.470 119.950 0.038 0.000 2.161 116 F HA -0.233 4.294 4.527 0.000 0.000 0.300 116 F C 2.903 178.727 175.800 0.039 0.000 1.089 116 F CA 1.039 59.075 58.000 0.061 0.000 1.282 116 F CB -0.176 38.894 39.000 0.117 0.000 1.010 116 F HN 0.191 nan 8.300 nan 0.000 0.485 117 S N -0.177 115.650 115.700 0.211 0.000 2.368 117 S HA -0.138 4.332 4.470 0.000 0.000 0.224 117 S C 2.095 176.745 174.600 0.083 0.000 1.029 117 S CA 1.194 59.465 58.200 0.119 0.000 0.988 117 S CB -0.477 62.773 63.200 0.082 0.000 0.838 117 S HN 0.101 nan 8.310 nan 0.000 0.462 118 V N 2.109 122.079 119.914 0.093 0.000 2.261 118 V HA -0.119 4.001 4.120 0.000 0.000 0.246 118 V C 2.425 178.539 176.094 0.033 0.000 1.047 118 V CA 1.809 64.156 62.300 0.078 0.000 1.015 118 V CB -0.758 31.137 31.823 0.119 0.000 0.642 118 V HN 0.473 nan 8.190 nan 0.000 0.446 119 L N 0.787 122.025 121.223 0.024 0.000 1.963 119 L HA -0.242 4.098 4.340 0.000 0.000 0.220 119 L C 2.678 179.532 176.870 -0.026 0.000 1.076 119 L CA 2.651 57.477 54.840 -0.024 0.000 0.772 119 L CB -0.995 40.997 42.059 -0.112 0.000 0.892 119 L HN 0.351 nan 8.230 nan 0.000 0.435 120 R N -0.699 119.789 120.500 -0.020 0.000 2.113 120 R HA -0.237 4.103 4.340 0.000 0.000 0.244 120 R C 1.931 178.223 176.300 -0.014 0.000 1.142 120 R CA 2.238 58.330 56.100 -0.013 0.000 0.953 120 R CB -0.728 29.584 30.300 0.019 0.000 0.860 120 R HN 0.460 nan 8.270 nan 0.000 0.438 121 D N 0.939 121.332 120.400 -0.012 0.000 2.104 121 D HA -0.187 4.453 4.640 0.000 0.000 0.194 121 D C 1.971 178.243 176.300 -0.046 0.000 0.994 121 D CA 1.114 55.089 54.000 -0.042 0.000 0.830 121 D CB -0.339 40.427 40.800 -0.056 0.000 0.959 121 D HN 0.234 nan 8.370 nan 0.000 0.452 122 L N 0.617 121.825 121.223 -0.024 0.000 1.970 122 L HA -0.191 4.149 4.340 0.000 0.000 0.212 122 L C 2.171 179.063 176.870 0.036 0.000 1.071 122 L CA 1.185 56.031 54.840 0.010 0.000 0.751 122 L CB -0.274 41.806 42.059 0.035 0.000 0.889 122 L HN 0.045 nan 8.230 nan 0.000 0.432 123 I N 0.082 120.663 120.570 0.019 0.000 2.335 123 I HA -0.320 3.850 4.170 0.000 0.000 0.251 123 I C 2.078 178.200 176.117 0.008 0.000 1.129 123 I CA 1.480 62.791 61.300 0.018 0.000 1.402 123 I CB -1.663 36.325 38.000 -0.020 0.000 1.069 123 I HN 0.437 nan 8.210 nan 0.000 0.424 124 N N 0.369 119.064 118.700 -0.007 0.000 2.364 124 N HA -0.123 4.617 4.740 0.000 0.000 0.183 124 N C 1.834 177.351 175.510 0.012 0.000 1.022 124 N CA 0.617 53.659 53.050 -0.012 0.000 0.883 124 N CB 0.143 38.618 38.487 -0.020 0.000 0.965 124 N HN 0.350 nan 8.380 nan 0.000 0.438 125 L N -0.440 120.812 121.223 0.047 0.000 2.189 125 L HA 0.034 4.374 4.340 0.000 0.000 0.199 125 L C 2.341 179.330 176.870 0.198 0.000 1.074 125 L CA 0.332 55.240 54.840 0.114 0.000 0.783 125 L CB -0.600 41.549 42.059 0.150 0.000 0.955 125 L HN 0.055 nan 8.230 nan 0.000 0.460 126 V N 0.684 120.744 119.914 0.243 0.000 2.720 126 V HA -0.265 3.855 4.120 0.000 0.000 0.256 126 V C 2.314 178.563 176.094 0.260 0.000 1.082 126 V CA 2.061 64.576 62.300 0.357 0.000 1.101 126 V CB -0.583 31.383 31.823 0.238 0.000 0.693 126 V HN 0.740 nan 8.190 nan 0.000 0.479 127 Q N -1.018 118.841 119.800 0.098 0.000 2.291 127 Q HA -0.167 4.173 4.340 0.000 0.000 0.205 127 Q C 1.771 177.765 176.000 -0.011 0.000 0.970 127 Q CA 1.572 57.388 55.803 0.022 0.000 0.876 127 Q CB -0.422 28.278 28.738 -0.064 0.000 0.935 127 Q HN 0.604 nan 8.270 nan 0.000 0.455 128 E N 0.587 120.719 120.200 -0.113 0.000 2.204 128 E HA -0.067 4.283 4.350 0.000 0.000 0.194 128 E C -0.115 176.297 176.600 -0.312 0.000 0.989 128 E CA 0.694 56.929 56.400 -0.274 0.000 0.824 128 E CB -0.073 29.341 29.700 -0.477 0.000 0.756 128 E HN 0.462 nan 8.360 nan 0.000 0.477 129 Y N 1.146 121.480 120.300 0.057 0.000 2.374 129 Y HA 0.172 4.723 4.550 0.000 0.000 0.322 129 Y C 0.888 176.833 175.900 0.074 0.000 1.275 129 Y CA -0.646 57.489 58.100 0.058 0.000 1.307 129 Y CB 0.578 39.068 38.460 0.051 0.000 1.282 129 Y HN -0.221 nan 8.280 nan 0.000 0.509 130 E N 1.384 121.730 120.200 0.244 0.000 1.996 130 E HA 0.238 4.588 4.350 0.000 0.000 0.280 130 E C -0.591 176.115 176.600 0.176 0.000 1.092 130 E CA -0.198 56.310 56.400 0.180 0.000 0.862 130 E CB 0.797 30.578 29.700 0.134 0.000 1.066 130 E HN 0.522 nan 8.360 nan 0.000 0.396 131 T N 2.054 116.723 114.554 0.191 0.000 2.889 131 T HA 0.141 4.491 4.350 0.000 0.000 0.315 131 T C -1.563 173.272 174.700 0.224 0.000 1.291 131 T CA -0.922 61.285 62.100 0.179 0.000 1.028 131 T CB 1.440 70.412 68.868 0.173 0.000 1.235 131 T HN 0.182 nan 8.240 nan 0.000 0.491 132 E N 2.810 123.157 120.200 0.244 0.000 2.134 132 E HA 0.422 4.772 4.350 0.000 0.000 0.278 132 E C -0.193 176.677 176.600 0.449 0.000 0.959 132 E CA -0.584 56.059 56.400 0.405 0.000 0.783 132 E CB 1.545 31.442 29.700 0.328 0.000 1.095 132 E HN 0.743 nan 8.360 nan 0.000 0.399 133 T N -0.732 114.094 114.554 0.453 0.000 2.792 133 T HA 0.712 5.062 4.350 0.000 0.000 0.280 133 T C -0.216 174.653 174.700 0.281 0.000 0.990 133 T CA -0.866 61.429 62.100 0.325 0.000 0.960 133 T CB 1.533 70.528 68.868 0.212 0.000 0.939 133 T HN 0.378 nan 8.240 nan 0.000 0.439 134 A N 4.252 127.115 122.820 0.072 0.000 2.303 134 A HA 0.834 5.154 4.320 0.000 0.000 0.317 134 A C -0.237 177.355 177.584 0.014 0.000 1.149 134 A CA -0.969 51.021 52.037 -0.080 0.000 0.822 134 A CB 0.355 19.015 19.000 -0.566 0.000 1.131 134 A HN 0.951 nan 8.150 nan 0.000 0.493 135 I N 2.211 122.809 120.570 0.048 0.000 2.534 135 I HA 0.336 4.506 4.170 0.000 0.000 0.288 135 I C -1.074 175.090 176.117 0.078 0.000 1.077 135 I CA -0.715 60.604 61.300 0.033 0.000 1.051 135 I CB 2.235 40.227 38.000 -0.013 0.000 1.234 135 I HN 0.334 nan 8.210 nan 0.000 0.425 136 V N 5.131 125.088 119.914 0.071 0.000 2.459 136 V HA 0.650 4.770 4.120 0.000 0.000 0.295 136 V C -0.071 176.055 176.094 0.053 0.000 1.029 136 V CA -0.532 61.821 62.300 0.088 0.000 0.874 136 V CB 1.498 33.361 31.823 0.065 0.000 0.985 136 V HN 1.000 nan 8.190 nan 0.000 0.438 137 C N 3.366 122.699 119.300 0.055 0.000 3.318 137 C HA 0.778 5.238 4.460 0.000 0.000 0.322 137 C C -0.173 174.848 174.990 0.052 0.000 1.398 137 C CA -1.222 57.827 59.018 0.051 0.000 1.339 137 C CB 1.934 29.701 27.740 0.045 0.000 1.668 137 C HN 1.115 nan 8.230 nan 0.000 0.462 138 R N 1.598 122.130 120.500 0.054 0.000 2.643 138 R HA 0.495 4.835 4.340 0.000 0.000 0.270 138 R C -2.238 174.086 176.300 0.039 0.000 1.061 138 R CA -0.146 55.982 56.100 0.047 0.000 1.107 138 R CB -0.039 30.290 30.300 0.048 0.000 0.999 138 R HN 0.680 nan 8.270 nan 0.000 0.460 139 P HA 0.129 nan 4.420 nan 0.000 0.275 139 P C 0.491 177.793 177.300 0.003 0.000 1.270 139 P CA 0.650 63.758 63.100 0.014 0.000 0.791 139 P CB 0.382 32.090 31.700 0.014 0.000 1.089 140 G N 0.045 108.829 108.800 -0.025 0.000 2.488 140 G HA2 -0.287 3.673 3.960 0.000 0.000 0.237 140 G HA3 -0.287 3.673 3.960 0.000 0.000 0.237 140 G C 1.013 175.897 174.900 -0.026 0.000 1.209 140 G CA 0.354 45.430 45.100 -0.039 0.000 0.929 140 G HN 0.650 nan 8.290 nan 0.000 0.578 141 R N 0.585 121.080 120.500 -0.009 0.000 2.120 141 R HA 0.015 4.355 4.340 0.000 0.000 0.234 141 R C 1.749 178.069 176.300 0.034 0.000 1.123 141 R CA 2.047 58.149 56.100 0.004 0.000 0.975 141 R CB -0.890 29.418 30.300 0.014 0.000 0.866 141 R HN 0.663 nan 8.270 nan 0.000 0.446 145 L N 1.527 122.790 121.223 0.066 0.000 2.079 145 L HA -0.064 4.276 4.340 0.000 0.000 0.210 145 L C 2.564 179.554 176.870 0.199 0.000 1.081 145 L CA 1.017 55.944 54.840 0.144 0.000 0.752 145 L CB -0.176 41.973 42.059 0.149 0.000 0.896 145 L HN 0.102 nan 8.230 nan 0.000 0.433 146 L N -0.169 121.112 121.223 0.096 0.000 2.017 146 L HA -0.266 4.074 4.340 0.000 0.000 0.208 146 L C 2.618 179.446 176.870 -0.070 0.000 1.073 146 L CA 1.668 56.460 54.840 -0.079 0.000 0.745 146 L CB -0.181 41.831 42.059 -0.077 0.000 0.894 146 L HN 0.380 nan 8.230 nan 0.000 0.432 147 E N -0.388 119.795 120.200 -0.028 0.000 2.031 147 E HA -0.256 4.094 4.350 0.000 0.000 0.193 147 E C 2.115 178.709 176.600 -0.010 0.000 0.994 147 E CA 1.259 57.641 56.400 -0.030 0.000 0.800 147 E CB -0.067 29.620 29.700 -0.022 0.000 0.752 147 E HN 0.571 nan 8.360 nan 0.000 0.447 148 A N 1.880 124.713 122.820 0.023 0.000 1.892 148 A HA -0.216 4.104 4.320 0.000 0.000 0.218 148 A C 2.249 179.866 177.584 0.056 0.000 1.188 148 A CA 1.448 53.512 52.037 0.045 0.000 0.631 148 A CB -0.870 18.171 19.000 0.067 0.000 0.822 148 A HN 0.466 nan 8.150 nan 0.000 0.447 149 L N -0.520 120.746 121.223 0.072 0.000 2.083 149 L HA -0.119 4.221 4.340 0.000 0.000 0.209 149 L C 2.241 179.103 176.870 -0.013 0.000 1.083 149 L CA 1.834 56.713 54.840 0.065 0.000 0.752 149 L CB -0.539 41.516 42.059 -0.007 0.000 0.899 149 L HN 0.467 nan 8.230 nan 0.000 0.433 150 L N -0.551 120.640 121.223 -0.054 0.000 2.291 150 L HA -0.178 4.162 4.340 0.000 0.000 0.214 150 L C 2.520 179.347 176.870 -0.072 0.000 1.120 150 L CA 0.363 55.157 54.840 -0.077 0.000 0.799 150 L CB -0.255 41.749 42.059 -0.091 0.000 0.925 150 L HN 0.284 nan 8.230 nan 0.000 0.446 151 L N -0.208 120.991 121.223 -0.040 0.000 2.349 151 L HA -0.131 4.209 4.340 0.000 0.000 0.220 151 L C 2.115 178.964 176.870 -0.036 0.000 1.130 151 L CA 0.902 55.722 54.840 -0.033 0.000 0.791 151 L CB -0.742 41.316 42.059 -0.001 0.000 0.918 151 L HN 0.313 nan 8.230 nan 0.000 0.444 152 G N -0.799 107.984 108.800 -0.028 0.000 3.181 152 G HA2 -0.008 3.952 3.960 0.000 0.000 0.219 152 G HA3 -0.008 3.952 3.960 0.000 0.000 0.219 152 G C 0.369 175.232 174.900 -0.062 0.000 1.182 152 G CA -0.196 44.891 45.100 -0.022 0.000 0.791 152 G HN 0.222 nan 8.290 nan 0.000 0.537 153 N N 0.846 119.474 118.700 -0.120 0.000 2.258 153 N HA 0.198 4.938 4.740 0.000 0.000 0.299 153 N C -0.450 174.838 175.510 -0.370 0.000 1.047 153 N CA -0.612 52.328 53.050 -0.183 0.000 0.814 153 N CB 1.627 40.018 38.487 -0.159 0.000 1.413 153 N HN -0.036 nan 8.380 nan 0.000 0.478 154 K N 1.562 121.713 120.400 -0.416 0.000 2.034 154 K HA 0.163 4.483 4.320 0.000 0.000 0.225 154 K C -0.569 175.250 176.600 -1.302 0.000 1.190 154 K CA 0.107 55.892 56.287 -0.838 0.000 1.152 154 K CB -0.342 31.973 32.500 -0.309 0.000 1.300 154 K HN 0.204 nan 8.250 nan 0.000 0.268 155 V N 2.458 121.403 119.914 -1.616 0.000 2.950 155 V HA 0.055 4.175 4.120 0.000 0.000 0.295 155 V C -0.600 175.199 176.094 -0.492 0.000 1.297 155 V CA -0.982 60.830 62.300 -0.813 0.000 0.962 155 V CB 2.150 33.760 31.823 -0.355 0.000 1.081 155 V HN 0.626 nan 8.190 nan 0.000 0.432 156 H N 4.607 123.683 119.070 0.010 0.000 2.732 156 H HA 0.527 5.083 4.556 0.000 0.000 0.351 156 H C -0.486 174.809 175.328 -0.055 0.000 1.090 156 H CA 0.392 56.492 56.048 0.087 0.000 1.431 156 H CB 1.285 31.120 29.762 0.122 0.000 1.447 156 H HN 0.413 nan 8.280 nan 0.000 0.582 157 I N 3.202 123.811 120.570 0.066 0.000 2.447 157 I HA 0.175 4.345 4.170 0.000 0.000 0.287 157 I C -0.095 175.966 176.117 -0.093 0.000 1.023 157 I CA -0.772 60.498 61.300 -0.050 0.000 1.083 157 I CB 1.451 39.423 38.000 -0.047 0.000 1.245 157 I HN 0.120 nan 8.210 nan 0.000 0.434 158 K N 6.565 126.856 120.400 -0.183 0.000 2.323 158 K HA 0.594 4.915 4.320 0.000 0.000 0.259 158 K C -0.607 175.868 176.600 -0.208 0.000 0.947 158 K CA -0.648 55.507 56.287 -0.219 0.000 0.819 158 K CB 2.414 34.771 32.500 -0.238 0.000 1.109 158 K HN 0.578 nan 8.250 nan 0.000 0.429 159 R N 1.401 121.737 120.500 -0.274 0.000 2.782 159 R HA 0.404 4.745 4.340 0.000 0.000 0.258 159 R C -0.162 175.871 176.300 -0.445 0.000 1.055 159 R CA -0.506 55.466 56.100 -0.214 0.000 1.065 159 R CB 0.966 31.175 30.300 -0.152 0.000 1.172 159 R HN 0.535 nan 8.270 nan 0.000 0.510 160 Y N -0.205 119.919 120.300 -0.292 0.000 2.696 160 Y HA 0.133 4.683 4.550 0.000 0.000 0.255 160 Y C -0.099 175.418 175.900 -0.639 0.000 1.103 160 Y CA -0.426 57.462 58.100 -0.352 0.000 1.126 160 Y CB 0.606 39.019 38.460 -0.078 0.000 1.197 160 Y HN 0.642 nan 8.280 nan 0.000 0.574 161 D N -2.452 117.617 120.400 -0.551 0.000 2.503 161 D HA 0.237 4.877 4.640 0.000 0.000 0.218 161 D C 1.746 177.707 176.300 -0.565 0.000 1.183 161 D CA 0.396 54.132 54.000 -0.440 0.000 0.827 161 D CB 0.406 41.195 40.800 -0.019 0.000 1.034 161 D HN 0.223 nan 8.370 nan 0.000 0.510 162 G N -0.130 108.162 108.800 -0.846 0.000 2.189 162 G HA2 -0.319 3.641 3.960 0.000 0.000 0.267 162 G HA3 -0.319 3.641 3.960 0.000 0.000 0.267 162 G C 0.066 174.761 174.900 -0.341 0.000 0.975 162 G CA 0.717 45.580 45.100 -0.395 0.000 0.644 162 G HN 0.594 nan 8.290 nan 0.000 0.537 163 H N -0.274 118.714 119.070 -0.135 0.000 2.570 163 H HA 0.832 5.388 4.556 0.000 0.000 0.342 163 H C 0.440 175.720 175.328 -0.079 0.000 1.245 163 H CA 0.215 56.218 56.048 -0.074 0.000 1.318 163 H CB 1.960 31.686 29.762 -0.060 0.000 1.694 163 H HN 0.504 nan 8.280 nan 0.000 0.592 164 S N -0.571 115.188 115.700 0.099 0.000 2.688 164 S HA 0.120 4.590 4.470 0.000 0.000 0.269 164 S C -0.480 174.138 174.600 0.030 0.000 1.060 164 S CA -0.438 57.780 58.200 0.030 0.000 0.844 164 S CB 0.161 63.358 63.200 -0.005 0.000 1.095 164 S HN 0.739 nan 8.310 nan 0.000 0.466 165 I N -0.826 119.752 120.570 0.013 0.000 4.018 165 I HA 0.548 4.718 4.170 0.000 0.000 0.337 165 I C 0.412 176.536 176.117 0.011 0.000 1.327 165 I CA -0.295 61.012 61.300 0.012 0.000 1.100 165 I CB -0.061 37.943 38.000 0.006 0.000 1.025 165 I HN 0.193 nan 8.210 nan 0.000 0.396 174 F N 1.906 121.913 119.950 0.096 0.000 2.482 174 F HA 0.293 4.820 4.527 0.000 0.000 0.331 174 F C 1.934 177.818 175.800 0.140 0.000 1.115 174 F CA -0.811 57.166 58.000 -0.038 0.000 0.955 174 F CB 2.260 41.019 39.000 -0.401 0.000 1.136 174 F HN 0.288 nan 8.300 nan 0.000 0.452 175 S N 0.161 116.035 115.700 0.290 0.000 2.402 175 S HA -0.139 4.331 4.470 0.000 0.000 0.229 175 S C 0.697 175.437 174.600 0.234 0.000 1.021 175 S CA 0.080 58.409 58.200 0.216 0.000 0.974 175 S CB -0.189 63.100 63.200 0.149 0.000 0.800 175 S HN 0.607 nan 8.310 nan 0.000 0.484 176 C N 3.032 122.464 119.300 0.220 0.000 2.319 176 C HA 0.718 5.178 4.460 0.000 0.000 0.335 176 C C -0.003 175.109 174.990 0.204 0.000 1.274 176 C CA -0.350 58.780 59.018 0.187 0.000 1.806 176 C CB 0.155 27.965 27.740 0.116 0.000 2.329 176 C HN 0.479 nan 8.230 nan 0.000 0.524 177 T N 5.132 119.816 114.554 0.218 0.000 2.829 177 T HA 0.554 4.904 4.350 0.000 0.000 0.280 177 T C -0.744 174.007 174.700 0.084 0.000 0.999 177 T CA -0.356 61.834 62.100 0.151 0.000 0.983 177 T CB 1.549 70.490 68.868 0.122 0.000 0.968 177 T HN 0.573 nan 8.240 nan 0.000 0.446 178 V N 3.922 123.807 119.914 -0.047 0.000 2.409 178 V HA 0.364 4.485 4.120 0.000 0.000 0.291 178 V C -0.860 175.144 176.094 -0.150 0.000 1.020 178 V CA -0.915 61.382 62.300 -0.005 0.000 0.848 178 V CB 1.034 32.849 31.823 -0.015 0.000 0.990 178 V HN 0.877 nan 8.190 nan 0.000 0.430 179 H N 4.810 123.877 119.070 -0.004 0.000 2.519 179 H HA 0.590 5.146 4.556 0.000 0.000 0.316 179 H C -0.449 174.560 175.328 -0.530 0.000 1.065 179 H CA -0.530 55.410 56.048 -0.181 0.000 1.264 179 H CB 0.972 30.669 29.762 -0.108 0.000 1.413 179 H HN 0.497 nan 8.280 nan 0.000 0.465 180 L N 4.560 125.551 121.223 -0.388 0.000 2.262 180 L HA 0.390 4.730 4.340 0.000 0.000 0.288 180 L C -0.809 175.798 176.870 -0.439 0.000 1.035 180 L CA -0.456 54.188 54.840 -0.327 0.000 0.820 180 L CB -0.020 41.950 42.059 -0.148 0.000 1.204 180 L HN 0.397 nan 8.230 nan 0.000 0.424 181 F N 0.531 120.463 119.950 -0.030 0.000 2.458 181 F HA 0.396 4.923 4.527 0.000 0.000 0.330 181 F C 0.868 176.640 175.800 -0.047 0.000 1.082 181 F CA -0.651 57.302 58.000 -0.078 0.000 0.995 181 F CB 1.911 40.809 39.000 -0.170 0.000 1.170 181 F HN 0.369 nan 8.300 nan 0.000 0.478 182 S N 0.490 116.275 115.700 0.142 0.000 2.564 182 S HA 0.132 4.602 4.470 0.000 0.000 0.278 182 S C 1.134 175.783 174.600 0.083 0.000 1.333 182 S CA -0.117 58.133 58.200 0.083 0.000 1.048 182 S CB 0.635 63.867 63.200 0.053 0.000 0.900 182 S HN 0.772 nan 8.310 nan 0.000 0.505 183 S N 2.842 118.580 115.700 0.063 0.000 2.522 183 S HA 0.112 4.582 4.470 0.000 0.000 0.227 183 S C 0.309 174.936 174.600 0.046 0.000 0.986 183 S CA 0.164 58.395 58.200 0.051 0.000 0.929 183 S CB -0.320 62.907 63.200 0.045 0.000 0.769 183 S HN 0.829 nan 8.310 nan 0.000 0.529 184 E N 1.737 121.964 120.200 0.045 0.000 2.884 184 E HA 0.510 4.860 4.350 0.000 0.000 0.221 184 E C -0.116 176.510 176.600 0.043 0.000 1.137 184 E CA -0.414 56.011 56.400 0.041 0.000 1.160 184 E CB 0.390 30.111 29.700 0.035 0.000 1.385 184 E HN 0.542 nan 8.360 nan 0.000 0.442 185 G N 1.248 110.077 108.800 0.049 0.000 3.153 185 G HA2 -0.211 3.749 3.960 0.000 0.000 0.686 185 G HA3 -0.211 3.749 3.960 0.000 0.000 0.686 185 G C 0.113 175.030 174.900 0.029 0.000 0.995 185 G CA -0.699 44.432 45.100 0.051 0.000 0.783 185 G HN 0.422 nan 8.290 nan 0.000 0.551 186 I N 1.328 121.892 120.570 -0.009 0.000 3.196 186 I HA 0.194 4.364 4.170 0.000 0.000 0.248 186 I C 1.221 177.257 176.117 -0.135 0.000 1.105 186 I CA 0.498 61.704 61.300 -0.156 0.000 1.482 186 I CB 0.096 37.797 38.000 -0.498 0.000 1.400 186 I HN 0.786 nan 8.210 nan 0.000 0.464 187 N N 0.907 119.540 118.700 -0.112 0.000 3.001 187 N HA -0.170 4.570 4.740 0.000 0.000 0.261 187 N C -0.246 175.317 175.510 0.088 0.000 1.115 187 N CA 0.128 53.213 53.050 0.059 0.000 0.667 187 N CB -1.573 37.005 38.487 0.151 0.000 1.005 187 N HN 0.181 nan 8.380 nan 0.000 0.573 188 F N -0.262 119.824 119.950 0.226 0.000 2.802 188 F HA 0.045 4.573 4.527 0.000 0.000 0.300 188 F C 2.422 178.339 175.800 0.195 0.000 1.168 188 F CA 1.319 59.480 58.000 0.269 0.000 1.433 188 F CB 0.091 39.239 39.000 0.248 0.000 1.115 188 F HN 0.499 nan 8.300 nan 0.000 0.582 189 T N -2.629 112.076 114.554 0.252 0.000 2.976 189 T HA -0.084 4.266 4.350 0.000 0.000 0.257 189 T C 1.922 176.643 174.700 0.036 0.000 1.051 189 T CA 0.655 62.836 62.100 0.135 0.000 1.141 189 T CB -0.159 68.760 68.868 0.085 0.000 0.881 189 T HN 0.236 nan 8.240 nan 0.000 0.461 190 K N -0.104 120.262 120.400 -0.056 0.000 2.314 190 K HA 0.079 4.399 4.320 0.000 0.000 0.198 190 K C -0.658 175.609 176.600 -0.555 0.000 1.045 190 K CA 0.320 56.395 56.287 -0.353 0.000 0.988 190 K CB 0.292 32.476 32.500 -0.526 0.000 0.783 190 K HN 0.473 nan 8.250 nan 0.000 0.484 191 Y N 1.035 121.417 120.300 0.138 0.000 2.609 191 Y HA 0.361 4.911 4.550 0.000 0.000 0.350 191 Y C -2.615 173.509 175.900 0.372 0.000 1.050 191 Y CA -2.927 55.283 58.100 0.182 0.000 1.290 191 Y CB 1.284 39.836 38.460 0.153 0.000 1.094 191 Y HN 0.039 nan 8.280 nan 0.000 0.583 192 P HA 0.248 nan 4.420 nan 0.000 0.281 192 P C -0.208 177.467 177.300 0.624 0.000 1.264 192 P CA -0.587 62.827 63.100 0.522 0.000 0.824 192 P CB 1.298 33.195 31.700 0.328 0.000 1.092 193 I N 2.072 123.019 120.570 0.627 0.000 2.349 193 I HA 0.035 4.205 4.170 0.000 0.000 0.302 193 I C 1.602 177.962 176.117 0.404 0.000 1.180 193 I CA 0.248 61.886 61.300 0.563 0.000 1.405 193 I CB -0.801 37.385 38.000 0.310 0.000 1.474 193 I HN 0.474 nan 8.210 nan 0.000 0.632 194 K N 3.639 124.252 120.400 0.355 0.000 2.574 194 K HA -0.096 4.224 4.320 0.000 0.000 0.193 194 K C 1.586 178.314 176.600 0.213 0.000 1.035 194 K CA 0.468 56.897 56.287 0.237 0.000 0.982 194 K CB 0.231 32.836 32.500 0.174 0.000 0.795 194 K HN 0.521 nan 8.250 nan 0.000 0.491 195 S N 1.406 117.255 115.700 0.248 0.000 2.369 195 S HA -0.171 4.299 4.470 0.000 0.000 0.225 195 S C 0.383 175.065 174.600 0.137 0.000 1.043 195 S CA 2.373 60.685 58.200 0.186 0.000 1.074 195 S CB -0.136 63.061 63.200 -0.004 0.000 0.962 195 S HN 0.578 nan 8.310 nan 0.000 0.433 196 K N -0.276 120.216 120.400 0.154 0.000 3.291 196 K HA -0.146 4.174 4.320 0.000 0.000 0.290 196 K C -0.389 176.237 176.600 0.044 0.000 1.235 196 K CA 0.406 56.741 56.287 0.079 0.000 0.848 196 K CB -2.073 30.461 32.500 0.057 0.000 1.295 196 K HN 0.586 nan 8.250 nan 0.000 0.497 197 A N 0.642 123.505 122.820 0.070 0.000 2.597 197 A HA 0.583 4.903 4.320 0.000 0.000 0.292 197 A C -0.729 176.841 177.584 -0.022 0.000 1.057 197 A CA -0.904 51.137 52.037 0.007 0.000 0.674 197 A CB 0.967 19.971 19.000 0.008 0.000 1.278 197 A HN 0.323 nan 8.150 nan 0.000 0.416 198 R N -0.230 120.250 120.500 -0.034 0.000 2.694 198 R HA 0.518 4.858 4.340 0.000 0.000 0.268 198 R C -1.369 174.823 176.300 -0.181 0.000 1.061 198 R CA 0.015 56.085 56.100 -0.050 0.000 1.133 198 R CB -0.020 30.274 30.300 -0.010 0.000 1.020 198 R HN 0.338 nan 8.270 nan 0.000 0.475 199 F N 1.942 121.895 119.950 0.006 0.000 2.444 199 F HA 0.161 4.688 4.527 0.000 0.000 0.360 199 F C 0.723 176.532 175.800 0.016 0.000 1.106 199 F CA -0.137 57.848 58.000 -0.026 0.000 1.170 199 F CB 0.225 39.168 39.000 -0.094 0.000 1.113 199 F HN 0.515 nan 8.300 nan 0.000 0.521 203 I N 3.900 124.484 120.570 0.023 0.000 2.354 203 I HA 0.345 4.515 4.170 0.000 0.000 0.292 203 I C -0.520 175.603 176.117 0.010 0.000 0.989 203 I CA -0.591 60.722 61.300 0.022 0.000 1.188 203 I CB 1.626 39.645 38.000 0.032 0.000 1.342 203 I HN 0.546 nan 8.210 nan 0.000 0.457 204 C N 6.659 125.962 119.300 0.005 0.000 2.281 204 C HA 0.185 4.645 4.460 0.000 0.000 0.336 204 C C 1.407 176.412 174.990 0.026 0.000 1.217 204 C CA -0.415 58.611 59.018 0.014 0.000 1.730 204 C CB 0.173 27.919 27.740 0.010 0.000 2.338 204 C HN 0.725 nan 8.230 nan 0.000 0.521 205 L N 3.399 124.640 121.223 0.031 0.000 2.062 205 L HA 0.161 4.501 4.340 0.000 0.000 0.202 205 L C 0.912 177.826 176.870 0.073 0.000 1.079 205 L CA 1.953 56.820 54.840 0.045 0.000 0.755 205 L CB -0.285 41.794 42.059 0.033 0.000 0.913 205 L HN 0.632 nan 8.230 nan 0.000 0.445 206 D N -1.791 118.652 120.400 0.073 0.000 2.447 206 D HA 0.182 4.822 4.640 0.000 0.000 0.265 206 D C 0.937 177.280 176.300 0.071 0.000 1.250 206 D CA 0.765 54.812 54.000 0.078 0.000 1.046 206 D CB 0.630 41.474 40.800 0.074 0.000 1.095 206 D HN 0.252 nan 8.370 nan 0.000 0.555 207 T N -4.123 110.477 114.554 0.077 0.000 3.122 207 T HA 0.013 4.363 4.350 0.000 0.000 0.250 207 T C 1.496 176.238 174.700 0.069 0.000 1.067 207 T CA -0.074 62.075 62.100 0.081 0.000 0.966 207 T CB -0.095 68.835 68.868 0.104 0.000 1.002 207 T HN 0.260 nan 8.240 nan 0.000 0.542 208 T N 1.406 115.996 114.554 0.060 0.000 3.072 208 T HA 0.138 4.488 4.350 0.000 0.000 0.266 208 T C 0.555 175.279 174.700 0.041 0.000 1.127 208 T CA 0.140 62.270 62.100 0.050 0.000 1.107 208 T CB -0.537 68.360 68.868 0.049 0.000 0.910 208 T HN 0.282 nan 8.240 nan 0.000 0.513 209 V N 3.161 123.099 119.914 0.040 0.000 2.427 209 V HA 0.251 4.371 4.120 0.000 0.000 0.268 209 V C 0.004 176.109 176.094 0.019 0.000 1.046 209 V CA -0.695 61.623 62.300 0.029 0.000 0.970 209 V CB 1.106 32.944 31.823 0.025 0.000 1.001 209 V HN 0.304 nan 8.190 nan 0.000 0.476 210 D N 3.951 124.359 120.400 0.014 0.000 2.443 210 D HA 0.149 4.789 4.640 0.000 0.000 0.221 210 D C 1.380 177.678 176.300 -0.003 0.000 1.097 210 D CA -0.180 53.822 54.000 0.003 0.000 0.865 210 D CB 1.615 42.417 40.800 0.004 0.000 1.034 210 D HN 0.663 nan 8.370 nan 0.000 0.511 211 T N -0.265 114.280 114.554 -0.016 0.000 3.051 211 T HA -0.160 4.191 4.350 0.000 0.000 0.269 211 T C 1.763 176.452 174.700 -0.019 0.000 1.127 211 T CA 1.130 63.215 62.100 -0.024 0.000 1.107 211 T CB -0.092 68.749 68.868 -0.045 0.000 0.898 211 T HN 0.265 nan 8.240 nan 0.000 0.517 212 S N 0.584 116.272 115.700 -0.019 0.000 2.414 212 S HA 0.022 4.492 4.470 0.000 0.000 0.227 212 S C 1.077 175.680 174.600 0.004 0.000 1.022 212 S CA -0.315 57.876 58.200 -0.016 0.000 0.958 212 S CB -0.573 62.612 63.200 -0.025 0.000 0.797 212 S HN 0.634 nan 8.310 nan 0.000 0.493 213 Q N 1.059 120.865 119.800 0.010 0.000 2.450 213 Q HA 0.078 4.418 4.340 0.000 0.000 0.294 213 Q C 1.109 177.131 176.000 0.038 0.000 1.129 213 Q CA 0.227 56.044 55.803 0.023 0.000 0.970 213 Q CB 0.415 29.171 28.738 0.029 0.000 1.294 213 Q HN 0.351 nan 8.270 nan 0.000 0.453 214 K N 1.200 121.627 120.400 0.045 0.000 2.025 214 K HA -0.172 4.148 4.320 0.000 0.000 0.207 214 K C 1.496 178.146 176.600 0.083 0.000 1.049 214 K CA 1.702 58.020 56.287 0.053 0.000 0.933 214 K CB -0.127 32.395 32.500 0.036 0.000 0.714 214 K HN 0.723 nan 8.250 nan 0.000 0.438 215 D N 0.976 121.445 120.400 0.114 0.000 2.149 215 D HA -0.195 4.446 4.640 0.000 0.000 0.198 215 D C 1.769 178.138 176.300 0.115 0.000 0.990 215 D CA 1.225 55.347 54.000 0.204 0.000 0.839 215 D CB -0.419 40.576 40.800 0.325 0.000 0.948 215 D HN 0.128 nan 8.370 nan 0.000 0.460 216 I N 0.547 121.145 120.570 0.047 0.000 2.500 216 I HA -0.147 4.023 4.170 0.000 0.000 0.252 216 I C 2.560 178.668 176.117 -0.014 0.000 1.142 216 I CA 0.687 61.969 61.300 -0.029 0.000 1.451 216 I CB -0.358 37.629 38.000 -0.023 0.000 1.093 216 I HN -0.114 nan 8.210 nan 0.000 0.430 217 Q N -0.557 119.270 119.800 0.045 0.000 2.119 217 Q HA -0.227 4.113 4.340 0.000 0.000 0.201 217 Q C 2.243 178.298 176.000 0.091 0.000 0.972 217 Q CA 1.636 57.495 55.803 0.093 0.000 0.847 217 Q CB -0.567 28.238 28.738 0.110 0.000 0.903 217 Q HN 0.646 nan 8.270 nan 0.000 0.433 218 Y N 1.030 121.284 120.300 -0.077 0.000 2.128 218 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 218 Y C 2.116 177.951 175.900 -0.109 0.000 1.154 218 Y CA 1.173 59.192 58.100 -0.136 0.000 1.149 218 Y CB -0.183 38.109 38.460 -0.280 0.000 0.976 218 Y HN 0.012 nan 8.280 nan 0.000 0.505 219 L N 0.033 121.019 121.223 -0.395 0.000 2.012 219 L HA -0.294 4.047 4.340 0.000 0.000 0.210 219 L C 2.470 179.260 176.870 -0.134 0.000 1.073 219 L CA 1.525 56.090 54.840 -0.459 0.000 0.748 219 L CB -0.675 41.027 42.059 -0.594 0.000 0.891 219 L HN 0.336 nan 8.230 nan 0.000 0.431 220 L N -0.968 120.219 121.223 -0.061 0.000 2.083 220 L HA -0.186 4.154 4.340 0.000 0.000 0.209 220 L C 0.995 177.880 176.870 0.024 0.000 1.083 220 L CA 1.010 55.880 54.840 0.050 0.000 0.752 220 L CB -0.293 41.857 42.059 0.152 0.000 0.899 220 L HN 0.307 nan 8.230 nan 0.000 0.433 221 Q N -0.983 118.784 119.800 -0.054 0.000 2.503 221 Q HA 0.076 4.416 4.340 0.000 0.000 0.227 221 Q C -0.670 175.316 176.000 -0.024 0.000 1.109 221 Q CA -0.066 55.656 55.803 -0.136 0.000 0.922 221 Q CB 0.564 29.157 28.738 -0.242 0.000 1.249 221 Q HN 0.194 nan 8.270 nan 0.000 0.530 222 Y N 1.691 121.887 120.300 -0.173 0.000 2.675 222 Y HA 0.362 4.912 4.550 0.000 0.000 0.248 222 Y C -0.410 175.385 175.900 -0.175 0.000 1.161 222 Y CA 0.043 58.015 58.100 -0.214 0.000 1.203 222 Y CB 0.723 38.996 38.460 -0.311 0.000 1.262 222 Y HN 0.374 nan 8.280 nan 0.000 0.544 231 R N -0.209 120.294 120.500 0.005 0.000 2.139 231 R HA -0.080 4.260 4.340 0.000 0.000 0.243 231 R C 0.226 176.331 176.300 -0.325 0.000 1.145 231 R CA 1.482 57.479 56.100 -0.172 0.000 0.976 231 R CB -0.188 29.986 30.300 -0.210 0.000 0.866 231 R HN 0.241 nan 8.270 nan 0.000 0.449 232 Y N -0.488 119.821 120.300 0.014 0.000 2.393 232 Y HA 0.452 5.002 4.550 0.000 0.000 0.341 232 Y C 0.097 176.016 175.900 0.031 0.000 0.988 232 Y CA -1.255 56.854 58.100 0.015 0.000 1.078 232 Y CB 1.506 39.966 38.460 -0.001 0.000 1.203 232 Y HN -0.025 nan 8.280 nan 0.000 0.453 233 A N 4.582 127.507 122.820 0.176 0.000 2.462 233 A HA 0.410 4.731 4.320 0.000 0.000 0.243 233 A C -2.531 175.144 177.584 0.153 0.000 1.076 233 A CA -1.337 50.790 52.037 0.149 0.000 0.773 233 A CB -0.434 18.653 19.000 0.145 0.000 1.010 233 A HN 0.460 nan 8.150 nan 0.000 0.493 234 P HA 0.238 nan 4.420 nan 0.000 0.268 234 P C -0.730 176.645 177.300 0.124 0.000 1.204 234 P CA 0.300 63.536 63.100 0.228 0.000 0.768 234 P CB 0.330 32.377 31.700 0.578 0.000 0.842 235 I N 2.889 123.426 120.570 -0.055 0.000 2.353 235 I HA 0.351 4.522 4.170 0.000 0.000 0.293 235 I C 0.268 176.280 176.117 -0.175 0.000 0.992 235 I CA -0.789 60.451 61.300 -0.100 0.000 1.268 235 I CB 1.531 39.437 38.000 -0.157 0.000 1.387 235 I HN 0.095 nan 8.210 nan 0.000 0.478 236 V N 6.987 126.837 119.914 -0.105 0.000 2.483 236 V HA 0.546 4.666 4.120 0.000 0.000 0.297 236 V C -0.679 175.359 176.094 -0.093 0.000 1.027 236 V CA -0.541 61.642 62.300 -0.194 0.000 0.855 236 V CB 1.563 33.249 31.823 -0.229 0.000 0.995 236 V HN 0.765 nan 8.190 nan 0.000 0.424 237 R N 6.615 127.066 120.500 -0.082 0.000 2.255 237 R HA 0.606 4.946 4.340 0.000 0.000 0.326 237 R C -0.905 175.404 176.300 0.016 0.000 0.986 237 R CA -0.734 55.361 56.100 -0.008 0.000 0.847 237 R CB 1.729 32.039 30.300 0.018 0.000 1.111 237 R HN 0.719 nan 8.270 nan 0.000 0.452 238 L N 3.742 124.977 121.223 0.021 0.000 2.361 238 L HA 0.299 4.639 4.340 0.000 0.000 0.278 238 L C -0.410 176.480 176.870 0.033 0.000 1.113 238 L CA -0.496 54.355 54.840 0.018 0.000 0.849 238 L CB 0.875 42.953 42.059 0.032 0.000 1.155 238 L HN 0.343 nan 8.230 nan 0.000 0.452 239 V N 2.768 122.680 119.914 -0.004 0.000 2.623 239 V HA 0.482 4.602 4.120 0.000 0.000 0.304 239 V C 0.204 176.280 176.094 -0.030 0.000 1.054 239 V CA -0.807 61.511 62.300 0.031 0.000 0.882 239 V CB 1.788 33.694 31.823 0.137 0.000 1.002 239 V HN 0.821 nan 8.190 nan 0.000 0.424 240 A N 6.373 129.206 122.820 0.022 0.000 2.404 240 A HA 0.604 4.924 4.320 0.000 0.000 0.273 240 A C 0.341 177.963 177.584 0.064 0.000 1.144 240 A CA -0.428 51.613 52.037 0.006 0.000 0.806 240 A CB -0.054 18.956 19.000 0.018 0.000 1.080 240 A HN 0.834 nan 8.150 nan 0.000 0.509 241 I N 1.083 121.676 120.570 0.038 0.000 2.815 241 I HA -0.024 4.146 4.170 0.000 0.000 0.291 241 I C 0.176 176.461 176.117 0.280 0.000 1.209 241 I CA 0.203 61.633 61.300 0.215 0.000 1.431 241 I CB -0.681 37.423 38.000 0.173 0.000 1.351 241 I HN 0.806 nan 8.210 nan 0.000 0.585 242 N N 1.520 120.511 118.700 0.486 0.000 2.713 242 N HA -0.207 4.533 4.740 0.000 0.000 0.251 242 N C 0.271 175.859 175.510 0.130 0.000 1.117 242 N CA 1.290 54.456 53.050 0.193 0.000 0.770 242 N CB -1.526 37.026 38.487 0.109 0.000 1.137 242 N HN 0.978 nan 8.380 nan 0.000 0.566 243 S N -0.638 115.167 115.700 0.175 0.000 2.713 243 S HA 0.551 5.021 4.470 0.000 0.000 0.283 243 S C 1.469 176.149 174.600 0.133 0.000 1.161 243 S CA -0.480 57.786 58.200 0.110 0.000 0.999 243 S CB 1.791 65.042 63.200 0.085 0.000 1.039 243 S HN 0.017 nan 8.310 nan 0.000 0.548 244 I N 1.223 121.845 120.570 0.087 0.000 2.236 244 I HA -0.193 3.977 4.170 0.000 0.000 0.249 244 I C 1.527 177.729 176.117 0.142 0.000 1.102 244 I CA 1.894 63.250 61.300 0.094 0.000 1.365 244 I CB -1.023 37.008 38.000 0.052 0.000 1.051 244 I HN 0.752 nan 8.210 nan 0.000 0.420 245 D N -0.400 120.084 120.400 0.140 0.000 2.106 245 D HA -0.293 4.347 4.640 0.000 0.000 0.191 245 D C 2.146 178.586 176.300 0.233 0.000 0.997 245 D CA 2.059 56.156 54.000 0.161 0.000 0.834 245 D CB -0.486 40.393 40.800 0.131 0.000 0.956 245 D HN 0.653 nan 8.370 nan 0.000 0.448 246 H N -0.728 118.430 119.070 0.147 0.000 2.319 246 H HA -0.131 4.425 4.556 0.000 0.000 0.299 246 H C 2.204 177.604 175.328 0.120 0.000 1.092 246 H CA 1.571 57.714 56.048 0.157 0.000 1.302 246 H CB 0.069 29.923 29.762 0.153 0.000 1.373 246 H HN 0.157 nan 8.280 nan 0.000 0.497 247 C N 0.409 119.869 119.300 0.265 0.000 2.413 247 C HA -0.130 4.330 4.460 0.000 0.000 0.277 247 C C 2.731 177.895 174.990 0.289 0.000 1.228 247 C CA 1.016 60.184 59.018 0.251 0.000 1.731 247 C CB -0.950 26.948 27.740 0.263 0.000 2.042 247 C HN 0.609 nan 8.230 nan 0.000 0.468 248 R N 0.105 120.748 120.500 0.239 0.000 2.127 248 R HA -0.091 4.249 4.340 0.000 0.000 0.238 248 R C 2.212 178.702 176.300 0.317 0.000 1.134 248 R CA 0.962 57.230 56.100 0.279 0.000 0.975 248 R CB -0.415 30.043 30.300 0.264 0.000 0.865 248 R HN 0.469 nan 8.270 nan 0.000 0.447 249 L N -0.149 121.226 121.223 0.254 0.000 2.095 249 L HA -0.092 4.248 4.340 0.000 0.000 0.204 249 L C 1.936 178.912 176.870 0.176 0.000 1.080 249 L CA 1.545 56.503 54.840 0.197 0.000 0.759 249 L CB -0.446 41.717 42.059 0.174 0.000 0.914 249 L HN 0.100 nan 8.230 nan 0.000 0.439 250 F N -0.252 119.707 119.950 0.014 0.000 2.147 250 F HA -0.148 4.379 4.527 0.000 0.000 0.291 250 F C 2.150 177.909 175.800 -0.068 0.000 1.093 250 F CA 1.169 59.096 58.000 -0.121 0.000 1.263 250 F CB -0.470 38.362 39.000 -0.280 0.000 1.036 250 F HN -0.066 nan 8.300 nan 0.000 0.481 251 F N 1.358 121.344 119.950 0.061 0.000 2.333 251 F HA 0.036 4.563 4.527 0.000 0.000 0.300 251 F C 2.619 178.555 175.800 0.227 0.000 1.083 251 F CA 1.056 59.088 58.000 0.052 0.000 1.395 251 F CB -1.523 37.535 39.000 0.096 0.000 1.056 251 F HN 0.126 nan 8.300 nan 0.000 0.529 252 G N 0.433 109.502 108.800 0.447 0.000 2.432 252 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 252 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 252 G C 1.361 176.339 174.900 0.129 0.000 1.135 252 G CA 0.634 45.990 45.100 0.427 0.000 0.767 252 G HN 0.487 nan 8.290 nan 0.000 0.550 253 K N -0.380 120.010 120.400 -0.017 0.000 2.596 253 K HA 0.428 4.748 4.320 0.000 0.000 0.211 253 K C 0.978 177.457 176.600 -0.202 0.000 1.046 253 K CA 0.025 56.244 56.287 -0.114 0.000 1.202 253 K CB 0.408 32.819 32.500 -0.148 0.000 0.925 253 K HN 0.247 nan 8.250 nan 0.000 0.486 254 K N -0.446 119.845 120.400 -0.182 0.000 2.600 254 K HA 0.183 4.503 4.320 0.000 0.000 0.210 254 K C -0.388 175.753 176.600 -0.765 0.000 1.650 254 K CA -0.001 56.016 56.287 -0.450 0.000 1.024 254 K CB 0.662 32.859 32.500 -0.505 0.000 1.370 254 K HN 0.170 nan 8.250 nan 0.000 0.619 255 F N 0.262 120.272 119.950 0.101 0.000 2.885 255 F HA 0.244 4.771 4.527 0.000 0.000 0.389 255 F C -0.341 175.504 175.800 0.075 0.000 0.904 255 F CA -0.377 57.697 58.000 0.122 0.000 1.047 255 F CB 0.659 39.778 39.000 0.199 0.000 1.113 255 F HN -0.122 nan 8.300 nan 0.000 0.579 256 D N 1.357 121.866 120.400 0.181 0.000 10.869 256 D HA -0.169 4.471 4.640 0.000 0.000 0.365 256 D C 0.412 176.603 176.300 -0.181 0.000 3.075 256 D CA 1.415 55.392 54.000 -0.039 0.000 2.532 256 D CB 0.158 40.940 40.800 -0.030 0.000 1.131 256 D HN 0.238 nan 8.370 nan 0.000 0.972 257 K N -0.631 119.622 120.400 -0.244 0.000 2.009 257 K HA -0.299 4.021 4.320 0.000 0.000 0.262 257 K C -0.445 175.988 176.600 -0.279 0.000 1.647 257 K CA 1.802 57.965 56.287 -0.207 0.000 0.655 257 K CB -0.777 31.669 32.500 -0.091 0.000 0.797 257 K HN 0.730 nan 8.250 nan 0.000 0.855 258 N N 1.068 119.694 118.700 -0.124 0.000 2.538 258 N HA 0.079 4.819 4.740 0.000 0.000 0.291 258 N C -0.613 174.902 175.510 0.009 0.000 1.323 258 N CA 0.168 53.181 53.050 -0.061 0.000 0.934 258 N CB 0.773 39.238 38.487 -0.037 0.000 1.255 258 N HN 0.427 nan 8.380 nan 0.000 0.509 259 S N 0.308 116.031 115.700 0.039 0.000 2.576 259 S HA 0.097 4.567 4.470 0.000 0.000 0.272 259 S C 1.436 176.088 174.600 0.085 0.000 1.352 259 S CA -0.533 57.715 58.200 0.080 0.000 1.021 259 S CB 1.988 65.271 63.200 0.139 0.000 0.887 259 S HN 0.340 nan 8.310 nan 0.000 0.542 260 R N 1.049 121.579 120.500 0.050 0.000 2.081 260 R HA -0.109 4.231 4.340 0.000 0.000 0.235 260 R C 2.091 178.379 176.300 -0.020 0.000 1.131 260 R CA 1.964 58.078 56.100 0.023 0.000 0.960 260 R CB -0.504 29.799 30.300 0.004 0.000 0.856 260 R HN 0.866 nan 8.270 nan 0.000 0.436 261 E N -1.046 119.111 120.200 -0.070 0.000 2.204 261 E HA -0.231 4.119 4.350 0.000 0.000 0.195 261 E C 1.526 177.852 176.600 -0.457 0.000 0.990 261 E CA 1.177 57.385 56.400 -0.321 0.000 0.821 261 E CB -0.150 29.294 29.700 -0.427 0.000 0.750 261 E HN 0.436 nan 8.360 nan 0.000 0.477 262 Y N 1.030 121.174 120.300 -0.259 0.000 2.070 262 Y HA -0.263 4.287 4.550 0.000 0.000 0.279 262 Y C 2.297 178.107 175.900 -0.151 0.000 1.134 262 Y CA 1.435 59.448 58.100 -0.145 0.000 1.113 262 Y CB -0.323 38.158 38.460 0.035 0.000 0.981 262 Y HN 0.019 nan 8.280 nan 0.000 0.487 263 L N 0.973 122.237 121.223 0.069 0.000 2.079 263 L HA -0.228 4.112 4.340 0.000 0.000 0.210 263 L C 2.088 178.913 176.870 -0.074 0.000 1.081 263 L CA 2.035 56.862 54.840 -0.020 0.000 0.752 263 L CB -0.747 41.340 42.059 0.047 0.000 0.896 263 L HN 0.363 nan 8.230 nan 0.000 0.433 264 E N -0.813 119.368 120.200 -0.033 0.000 2.031 264 E HA -0.200 4.150 4.350 0.000 0.000 0.193 264 E C 1.945 178.508 176.600 -0.061 0.000 0.994 264 E CA 1.270 57.699 56.400 0.049 0.000 0.800 264 E CB -0.178 29.507 29.700 -0.025 0.000 0.752 264 E HN 0.551 nan 8.360 nan 0.000 0.447 265 N N 0.427 118.873 118.700 -0.423 0.000 2.188 265 N HA -0.118 4.622 4.740 0.000 0.000 0.184 265 N C 1.955 177.051 175.510 -0.690 0.000 1.018 265 N CA 0.787 53.376 53.050 -0.769 0.000 0.858 265 N CB -0.045 37.509 38.487 -1.556 0.000 0.989 265 N HN 0.004 nan 8.380 nan 0.000 0.426 266 V N 1.405 120.990 119.914 -0.547 0.000 2.307 266 V HA -0.194 3.926 4.120 0.000 0.000 0.245 266 V C 2.699 178.759 176.094 -0.056 0.000 1.045 266 V CA 2.179 64.350 62.300 -0.216 0.000 1.024 266 V CB -0.932 30.671 31.823 -0.368 0.000 0.651 266 V HN 0.519 nan 8.190 nan 0.000 0.449 267 T N -1.060 113.459 114.554 -0.059 0.000 2.737 267 T HA -0.114 4.236 4.350 0.000 0.000 0.265 267 T C 1.966 176.743 174.700 0.128 0.000 1.038 267 T CA 1.457 63.560 62.100 0.005 0.000 1.144 267 T CB -0.537 68.282 68.868 -0.082 0.000 0.866 267 T HN 0.427 nan 8.240 nan 0.000 0.434 268 A N 2.592 125.561 122.820 0.249 0.000 1.908 268 A HA 0.400 4.720 4.320 0.000 0.000 0.218 268 A C 1.905 179.475 177.584 -0.022 0.000 1.181 268 A CA 1.293 53.395 52.037 0.110 0.000 0.627 268 A CB -1.423 17.615 19.000 0.063 0.000 0.818 268 A HN 0.930 nan 8.150 nan 0.000 0.445 272 I N 0.550 120.983 120.570 -0.227 0.000 2.584 272 I HA -0.044 4.126 4.170 0.000 0.000 0.255 272 I C 1.984 177.953 176.117 -0.248 0.000 1.145 272 I CA 1.508 62.607 61.300 -0.335 0.000 1.462 272 I CB 0.102 37.662 38.000 -0.732 0.000 1.102 272 I HN 0.267 nan 8.210 nan 0.000 0.433 273 L N 0.469 121.580 121.223 -0.186 0.000 2.478 273 L HA -0.062 4.278 4.340 0.000 0.000 0.223 273 L C 2.511 179.349 176.870 -0.054 0.000 1.140 273 L CA 0.383 55.169 54.840 -0.090 0.000 0.842 273 L CB -0.568 41.470 42.059 -0.035 0.000 0.953 273 L HN 0.257 nan 8.230 nan 0.000 0.452 274 R N 1.304 121.769 120.500 -0.059 0.000 2.228 274 R HA -0.277 4.063 4.340 0.000 0.000 0.264 274 R C 1.704 177.984 176.300 -0.034 0.000 1.179 274 R CA 2.340 58.416 56.100 -0.040 0.000 0.998 274 R CB -0.389 29.887 30.300 -0.039 0.000 0.885 274 R HN 0.593 nan 8.270 nan 0.000 0.466 275 D N -0.327 120.049 120.400 -0.040 0.000 2.213 275 D HA -0.135 4.505 4.640 0.000 0.000 0.205 275 D C 1.049 177.334 176.300 -0.024 0.000 0.961 275 D CA 0.822 54.803 54.000 -0.031 0.000 0.853 275 D CB -0.218 40.561 40.800 -0.035 0.000 0.967 275 D HN 0.427 nan 8.370 nan 0.000 0.496 276 R N 0.209 120.696 120.500 -0.021 0.000 2.393 276 R HA 0.350 4.690 4.340 0.000 0.000 0.244 276 R C 0.730 177.030 176.300 -0.000 0.000 0.920 276 R CA -0.455 55.638 56.100 -0.011 0.000 1.076 276 R CB 0.180 30.477 30.300 -0.005 0.000 1.119 276 R HN 0.076 nan 8.270 nan 0.000 0.524 277 L N 2.151 123.371 121.223 -0.005 0.000 2.706 277 L HA -0.101 4.239 4.340 0.000 0.000 0.282 277 L C 0.725 177.591 176.870 -0.006 0.000 1.219 277 L CA 1.179 56.020 54.840 0.002 0.000 0.935 277 L CB 0.194 42.244 42.059 -0.015 0.000 1.204 277 L HN 0.703 nan 8.230 nan 0.000 0.491 278 G N 2.272 111.075 108.800 0.006 0.000 2.249 278 G HA2 -0.281 3.679 3.960 0.000 0.000 0.273 278 G HA3 -0.281 3.679 3.960 0.000 0.000 0.273 278 G C 0.169 175.039 174.900 -0.050 0.000 1.036 278 G CA 0.466 45.550 45.100 -0.026 0.000 0.824 278 G HN 0.912 nan 8.290 nan 0.000 0.504 279 T N -1.460 113.073 114.554 -0.035 0.000 2.786 279 T HA 0.708 5.058 4.350 0.000 0.000 0.283 279 T C 0.389 175.053 174.700 -0.059 0.000 0.992 279 T CA -1.000 61.066 62.100 -0.057 0.000 0.954 279 T CB 2.068 70.911 68.868 -0.041 0.000 0.934 279 T HN 0.459 nan 8.240 nan 0.000 0.440 280 L N 3.784 124.933 121.223 -0.123 0.000 2.467 280 L HA 0.362 4.702 4.340 0.000 0.000 0.270 280 L C -1.954 174.881 176.870 -0.059 0.000 1.205 280 L CA -2.042 52.718 54.840 -0.134 0.000 0.828 280 L CB -0.089 41.784 42.059 -0.310 0.000 1.101 280 L HN 0.425 nan 8.230 nan 0.000 0.479 281 P HA 0.125 nan 4.420 nan 0.000 0.272 281 P C -2.130 175.153 177.300 -0.027 0.000 1.230 281 P CA -1.246 61.838 63.100 -0.028 0.000 0.788 281 P CB 0.107 31.784 31.700 -0.038 0.000 0.949 282 P HA -0.222 nan 4.420 nan 0.000 0.216 282 P C 0.869 178.159 177.300 -0.017 0.000 1.153 282 P CA 1.601 64.686 63.100 -0.025 0.000 0.858 282 P CB -0.106 31.579 31.700 -0.026 0.000 0.789 283 D N -1.027 119.366 120.400 -0.012 0.000 2.116 283 D HA -0.150 4.490 4.640 0.000 0.000 0.193 283 D C 1.788 178.082 176.300 -0.011 0.000 0.998 283 D CA 1.128 55.124 54.000 -0.007 0.000 0.836 283 D CB -0.773 40.034 40.800 0.012 0.000 0.951 283 D HN 0.066 nan 8.370 nan 0.000 0.449 284 L N 0.564 121.798 121.223 0.018 0.000 2.313 284 L HA 0.047 4.387 4.340 0.000 0.000 0.214 284 L C 2.212 179.125 176.870 0.071 0.000 1.119 284 L CA 0.953 55.820 54.840 0.045 0.000 0.809 284 L CB -0.240 41.869 42.059 0.082 0.000 0.933 284 L HN -0.118 nan 8.230 nan 0.000 0.449 285 R N -0.132 120.376 120.500 0.013 0.000 2.094 285 R HA -0.180 4.160 4.340 0.000 0.000 0.239 285 R C -0.333 176.007 176.300 0.067 0.000 1.137 285 R CA 2.021 58.133 56.100 0.020 0.000 0.943 285 R CB -1.679 28.612 30.300 -0.015 0.000 0.850 285 R HN 0.333 nan 8.270 nan 0.000 0.433 286 P HA -0.171 nan 4.420 nan 0.000 0.216 286 P C 1.142 178.443 177.300 0.002 0.000 1.153 286 P CA 1.336 64.441 63.100 0.009 0.000 0.858 286 P CB -0.092 31.598 31.700 -0.016 0.000 0.789 287 I N -2.340 118.200 120.570 -0.051 0.000 2.151 287 I HA -0.318 3.852 4.170 0.000 0.000 0.243 287 I C 2.238 178.275 176.117 -0.133 0.000 1.080 287 I CA 1.909 63.120 61.300 -0.149 0.000 1.339 287 I CB -0.688 37.118 38.000 -0.324 0.000 1.039 287 I HN -0.013 nan 8.210 nan 0.000 0.409 288 Y N -0.225 120.016 120.300 -0.099 0.000 2.243 288 Y HA -0.200 4.350 4.550 0.000 0.000 0.293 288 Y C 2.989 178.856 175.900 -0.055 0.000 1.124 288 Y CA 1.516 59.568 58.100 -0.080 0.000 1.159 288 Y CB -0.455 37.956 38.460 -0.082 0.000 1.008 288 Y HN 0.114 nan 8.280 nan 0.000 0.527 289 S N -0.035 115.734 115.700 0.115 0.000 2.383 289 S HA -0.252 4.218 4.470 0.000 0.000 0.229 289 S C 1.758 176.382 174.600 0.039 0.000 1.030 289 S CA 1.439 59.674 58.200 0.060 0.000 1.002 289 S CB -0.267 62.960 63.200 0.044 0.000 0.829 289 S HN 0.353 nan 8.310 nan 0.000 0.467 290 Q N 1.260 121.079 119.800 0.031 0.000 2.329 290 Q HA 0.229 4.570 4.340 0.000 0.000 0.208 290 Q C 0.628 176.625 176.000 -0.007 0.000 0.934 290 Q CA 0.206 56.043 55.803 0.057 0.000 0.951 290 Q CB -0.357 28.430 28.738 0.082 0.000 1.017 290 Q HN 0.456 nan 8.270 nan 0.000 0.490 291 K N 0.197 120.553 120.400 -0.074 0.000 3.088 291 K HA -0.224 4.096 4.320 0.000 0.000 0.273 291 K C -0.432 175.961 176.600 -0.345 0.000 1.111 291 K CA 0.904 57.081 56.287 -0.184 0.000 0.803 291 K CB -1.356 31.036 32.500 -0.181 0.000 1.226 291 K HN 0.584 nan 8.250 nan 0.000 0.485 292 L N -1.454 119.605 121.223 -0.273 0.000 4.560 292 L HA -0.290 4.050 4.340 0.000 0.000 0.415 292 L C 1.228 177.995 176.870 -0.172 0.000 1.123 292 L CA 1.010 55.684 54.840 -0.276 0.000 0.991 292 L CB -1.648 40.232 42.059 -0.297 0.000 2.127 292 L HN 0.389 nan 8.230 nan 0.000 0.765 293 H N -1.223 117.845 119.070 -0.005 0.000 2.489 293 H HA -0.174 4.382 4.556 0.000 0.000 0.293 293 H C 1.797 177.142 175.328 0.028 0.000 1.066 293 H CA 1.903 57.963 56.048 0.020 0.000 1.305 293 H CB -0.095 29.681 29.762 0.023 0.000 1.386 293 H HN 0.594 nan 8.280 nan 0.000 0.551 294 Y N 1.267 121.560 120.300 -0.012 0.000 2.425 294 Y HA -0.182 4.368 4.550 0.000 0.000 0.285 294 Y C 1.957 177.789 175.900 -0.113 0.000 1.170 294 Y CA 0.916 58.971 58.100 -0.075 0.000 1.304 294 Y CB -0.311 38.064 38.460 -0.142 0.000 0.972 294 Y HN 0.111 nan 8.280 nan 0.000 0.558 295 L N -1.507 119.696 121.223 -0.035 0.000 2.607 295 L HA -0.007 4.333 4.340 0.000 0.000 0.228 295 L C 1.850 178.747 176.870 0.046 0.000 1.123 295 L CA -0.209 54.584 54.840 -0.080 0.000 0.890 295 L CB -0.080 41.919 42.059 -0.100 0.000 1.103 295 L HN 0.027 nan 8.230 nan 0.000 0.468 296 V N 0.304 120.250 119.914 0.054 0.000 2.295 296 V HA -0.299 3.821 4.120 0.000 0.000 0.246 296 V C 2.476 178.599 176.094 0.048 0.000 1.049 296 V CA 2.043 64.409 62.300 0.109 0.000 1.024 296 V CB -0.297 31.610 31.823 0.139 0.000 0.648 296 V HN 0.534 nan 8.190 nan 0.000 0.447 297 E N -0.878 119.315 120.200 -0.011 0.000 2.033 297 E HA -0.340 4.010 4.350 0.000 0.000 0.199 297 E C 2.058 178.653 176.600 -0.009 0.000 1.011 297 E CA 2.332 58.712 56.400 -0.032 0.000 0.815 297 E CB -0.322 29.330 29.700 -0.080 0.000 0.755 297 E HN 0.702 nan 8.360 nan 0.000 0.451 298 W N 1.165 122.379 121.300 -0.143 0.000 2.350 298 W HA -0.139 4.521 4.660 0.000 0.000 0.289 298 W C 1.842 178.329 176.519 -0.053 0.000 1.215 298 W CA 1.168 58.456 57.345 -0.096 0.000 1.236 298 W CB -0.114 29.265 29.460 -0.136 0.000 1.130 298 W HN 0.106 nan 8.180 nan 0.000 0.541 299 L N 0.174 121.414 121.223 0.028 0.000 2.141 299 L HA -0.155 4.185 4.340 0.000 0.000 0.209 299 L C 2.127 178.723 176.870 -0.456 0.000 1.094 299 L CA 1.524 56.250 54.840 -0.190 0.000 0.763 299 L CB -0.538 41.498 42.059 -0.039 0.000 0.908 299 L HN 0.064 nan 8.230 nan 0.000 0.437 300 E N -0.453 119.542 120.200 -0.342 0.000 2.216 300 E HA 0.034 4.384 4.350 0.000 0.000 0.192 300 E C 0.133 176.573 176.600 -0.266 0.000 0.973 300 E CA 0.249 56.461 56.400 -0.314 0.000 0.851 300 E CB 0.316 29.925 29.700 -0.152 0.000 0.804 300 E HN 0.463 nan 8.360 nan 0.000 0.477 301 N N 1.798 120.329 118.700 -0.280 0.000 2.851 301 N HA 0.149 4.889 4.740 0.000 0.000 0.248 301 N C -2.476 172.781 175.510 -0.421 0.000 1.221 301 N CA -1.155 51.742 53.050 -0.256 0.000 0.847 301 N CB 1.477 39.880 38.487 -0.139 0.000 1.150 301 N HN -0.058 nan 8.380 nan 0.000 0.507 302 P HA -0.046 nan 4.420 nan 0.000 0.242 302 P C 1.272 178.414 177.300 -0.263 0.000 1.198 302 P CA 1.018 63.639 63.100 -0.797 0.000 0.756 302 P CB 0.080 31.443 31.700 -0.561 0.000 0.911 303 T N -5.269 109.202 114.554 -0.137 0.000 3.040 303 T HA 0.091 4.441 4.350 0.000 0.000 0.252 303 T C 0.865 175.625 174.700 0.100 0.000 1.064 303 T CA -0.001 62.115 62.100 0.027 0.000 1.110 303 T CB -0.764 68.108 68.868 0.006 0.000 0.921 303 T HN -0.193 nan 8.240 nan 0.000 0.480 304 V N 3.621 123.574 119.914 0.066 0.000 2.999 304 V HA 0.196 4.316 4.120 0.000 0.000 0.307 304 V C -2.103 174.170 176.094 0.298 0.000 1.084 304 V CA -1.556 60.829 62.300 0.140 0.000 1.155 304 V CB -0.033 31.848 31.823 0.097 0.000 0.975 304 V HN 0.268 nan 8.190 nan 0.000 0.490 305 P HA -0.035 nan 4.420 nan 0.000 0.269 305 P C -0.165 177.212 177.300 0.128 0.000 1.209 305 P CA -0.294 62.923 63.100 0.196 0.000 0.776 305 P CB 0.369 32.145 31.700 0.127 0.000 0.876 306 W N 5.530 126.613 121.300 -0.360 0.000 2.347 306 W HA -0.002 4.658 4.660 0.000 0.000 0.333 306 W C -1.823 174.515 176.519 -0.300 0.000 1.383 306 W CA -1.374 55.520 57.345 -0.750 0.000 1.283 306 W CB 0.328 29.018 29.460 -1.283 0.000 1.253 306 W HN 0.486 nan 8.180 nan 0.000 0.563 307 P HA -0.058 nan 4.420 nan 0.000 0.223 307 P C 0.157 177.329 177.300 -0.213 0.000 1.151 307 P CA 1.252 64.154 63.100 -0.329 0.000 0.787 307 P CB 0.220 31.725 31.700 -0.326 0.000 0.788 308 L N -0.137 120.769 121.223 -0.529 0.000 2.399 308 L HA 0.389 4.729 4.340 0.000 0.000 0.265 308 L C -2.105 174.874 176.870 0.182 0.000 1.089 308 L CA -2.648 52.106 54.840 -0.144 0.000 0.802 308 L CB 0.124 42.099 42.059 -0.140 0.000 1.180 308 L HN -0.275 nan 8.230 nan 0.000 0.454 309 P HA 0.042 nan 4.420 nan 0.000 0.270 309 P C -1.054 176.425 177.300 0.299 0.000 1.223 309 P CA -0.327 62.927 63.100 0.256 0.000 0.785 309 P CB 0.377 32.259 31.700 0.303 0.000 0.923 310 D N 0.597 121.072 120.400 0.125 0.000 2.368 310 D HA 0.049 4.689 4.640 0.000 0.000 0.240 310 D C 0.715 176.676 176.300 -0.566 0.000 1.169 310 D CA -0.185 53.760 54.000 -0.092 0.000 0.906 310 D CB 0.278 41.047 40.800 -0.052 0.000 1.187 310 D HN 0.349 nan 8.370 nan 0.000 0.435 311 I N 2.243 122.073 120.570 -1.232 0.000 3.045 311 I HA -0.208 3.962 4.170 0.000 0.000 0.306 311 I C -0.104 175.492 176.117 -0.869 0.000 1.232 311 I CA 0.159 60.294 61.300 -1.941 0.000 1.415 311 I CB -0.243 37.023 38.000 -1.222 0.000 1.364 311 I HN 0.219 nan 8.210 nan 0.000 0.538 312 Y N 7.876 127.820 120.300 -0.592 0.000 2.810 312 Y HA 0.064 4.614 4.550 0.000 0.000 0.332 312 Y C -1.755 173.942 175.900 -0.338 0.000 1.243 312 Y CA -1.783 56.203 58.100 -0.190 0.000 1.537 312 Y CB -0.309 38.189 38.460 0.063 0.000 1.265 312 Y HN 0.522 nan 8.280 nan 0.000 0.572 313 P HA 0.187 nan 4.420 nan 0.000 0.274 313 P C -0.902 175.847 177.300 -0.917 0.000 1.231 313 P CA -0.249 62.345 63.100 -0.843 0.000 0.790 313 P CB 0.807 32.332 31.700 -0.291 0.000 0.951 314 L N 1.561 121.892 121.223 -1.488 0.000 2.346 314 L HA 0.456 4.796 4.340 0.000 0.000 0.274 314 L C 0.616 177.300 176.870 -0.311 0.000 1.007 314 L CA -1.100 53.298 54.840 -0.737 0.000 0.818 314 L CB 1.433 43.046 42.059 -0.743 0.000 1.284 314 L HN 0.214 nan 8.230 nan 0.000 0.424 315 K N 2.159 122.405 120.400 -0.257 0.000 2.355 315 K HA 0.158 4.478 4.320 0.000 0.000 0.270 315 K C -0.580 175.876 176.600 -0.240 0.000 1.003 315 K CA -0.446 55.637 56.287 -0.339 0.000 0.957 315 K CB 0.501 32.598 32.500 -0.672 0.000 0.939 315 K HN 0.528 nan 8.250 nan 0.000 0.482 316 Q N 2.636 122.392 119.800 -0.072 0.000 2.344 316 Q HA 0.111 4.451 4.340 0.000 0.000 0.253 316 Q C -0.885 175.016 176.000 -0.164 0.000 1.050 316 Q CA -0.045 55.764 55.803 0.011 0.000 0.912 316 Q CB 0.105 28.905 28.738 0.104 0.000 1.258 316 Q HN 0.369 nan 8.270 nan 0.000 0.443 317 Y N 0.814 121.124 120.300 0.017 0.000 2.307 317 Y HA 0.163 4.714 4.550 0.000 0.000 0.324 317 Y C 0.995 176.838 175.900 -0.094 0.000 1.238 317 Y CA -0.155 57.917 58.100 -0.046 0.000 1.280 317 Y CB 1.098 39.514 38.460 -0.073 0.000 1.248 317 Y HN 0.367 nan 8.280 nan 0.000 0.508 318 T N 0.840 115.430 114.554 0.060 0.000 2.929 318 T HA 0.221 4.571 4.350 0.000 0.000 0.284 318 T C 0.274 174.884 174.700 -0.150 0.000 1.014 318 T CA -0.823 61.259 62.100 -0.029 0.000 1.051 318 T CB 1.409 70.268 68.868 -0.015 0.000 1.028 318 T HN 0.677 nan 8.240 nan 0.000 0.485 322 V N 2.023 121.758 119.914 -0.297 0.000 2.358 322 V HA -0.161 3.959 4.120 0.000 0.000 0.246 322 V C 2.397 178.356 176.094 -0.224 0.000 1.047 322 V CA 1.937 64.019 62.300 -0.363 0.000 1.035 322 V CB -0.276 31.108 31.823 -0.732 0.000 0.658 322 V HN 0.191 nan 8.190 nan 0.000 0.452 323 E N -0.091 119.998 120.200 -0.185 0.000 2.038 323 E HA -0.278 4.073 4.350 0.000 0.000 0.195 323 E C 2.475 179.037 176.600 -0.063 0.000 1.000 323 E CA 1.514 57.853 56.400 -0.101 0.000 0.803 323 E CB -0.198 29.461 29.700 -0.069 0.000 0.750 323 E HN 0.417 nan 8.360 nan 0.000 0.448 324 R N 0.405 120.866 120.500 -0.066 0.000 2.096 324 R HA -0.135 4.205 4.340 0.000 0.000 0.235 324 R C 2.504 178.781 176.300 -0.040 0.000 1.127 324 R CA 1.520 57.596 56.100 -0.040 0.000 0.968 324 R CB -0.220 30.058 30.300 -0.037 0.000 0.861 324 R HN -0.004 nan 8.270 nan 0.000 0.440 325 S N 0.301 115.958 115.700 -0.073 0.000 2.355 325 S HA -0.038 4.432 4.470 0.000 0.000 0.222 325 S C 1.873 176.460 174.600 -0.020 0.000 1.031 325 S CA 0.937 59.094 58.200 -0.072 0.000 0.993 325 S CB -0.104 63.015 63.200 -0.135 0.000 0.859 325 S HN 0.356 nan 8.310 nan 0.000 0.453 326 L N 1.170 122.389 121.223 -0.007 0.000 2.275 326 L HA -0.011 4.329 4.340 0.000 0.000 0.215 326 L C 2.300 179.278 176.870 0.180 0.000 1.119 326 L CA 0.462 55.360 54.840 0.096 0.000 0.790 326 L CB -0.430 41.636 42.059 0.011 0.000 0.919 326 L HN 0.365 nan 8.230 nan 0.000 0.443 327 L N -0.190 121.090 121.223 0.096 0.000 1.955 327 L HA -0.159 4.181 4.340 0.000 0.000 0.213 327 L C 1.879 178.786 176.870 0.061 0.000 1.072 327 L CA 1.655 56.549 54.840 0.089 0.000 0.755 327 L CB -0.998 41.087 42.059 0.044 0.000 0.888 327 L HN 0.469 nan 8.230 nan 0.000 0.432 328 T N 0.000 114.574 114.554 0.033 0.000 3.816 328 T HA 0.000 4.350 4.350 0.000 0.000 0.228 328 T CA 0.000 62.109 62.100 0.015 0.000 1.349 328 T CB 0.000 68.870 68.868 0.004 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658