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 1ohd_1_A DATA FIRST_RESID 42 DATA SEQUENCE RDPQDDVYLD ITDRLCFAIL YSRPKSASNV HYFSIDNELE YENFYADFGP DATA SEQUENCE LNLAMVYRYC CKINKKLKSI TMLRKKIVHF TGSDQRKQAN AAFLVGCYMV DATA SEQUENCE IYLGRTPEEA YRILIFGETS YIPFRDAAYG SCNFYITLLD CFHAVKKAMQ DATA SEQUENCE YGFLNFNSFN LDEYEHYEKA ENGDLNWIIP DRFIAFCGPH SRARLESGYH DATA SEQUENCE QHSPETYIQY FKNHNVTTII RLNKRMYDAK RFTDAGFDHH DLFFADGSTP DATA SEQUENCE TDAIVKEFLD ICENAEGAIA VHCKAGLGRT GTLIACYIMK HYRMTAAETI DATA SEQUENCE AWVRICRPGS VIGPQQQFLV MKQTNLWLEG DYFRQKLK 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 42 R HA 0.000 nan 4.340 nan 0.000 0.208 42 R C 0.000 176.113 176.300 -0.311 0.000 0.893 42 R CA 0.000 55.969 56.100 -0.217 0.000 0.921 42 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 43 D N 0.245 120.258 120.400 -0.645 0.000 2.661 43 D HA 0.649 5.283 4.640 -0.011 0.000 0.228 43 D C -2.458 173.594 176.300 -0.412 0.000 1.183 43 D CA -0.772 53.013 54.000 -0.359 0.000 0.844 43 D CB 2.267 42.933 40.800 -0.224 0.000 1.555 43 D HN -0.053 nan 8.370 nan 0.000 0.453 44 P HA -0.170 nan 4.420 nan 0.000 0.242 44 P C 0.975 178.233 177.300 -0.069 0.000 1.198 44 P CA 0.952 64.038 63.100 -0.022 0.000 0.756 44 P CB 0.036 31.745 31.700 0.014 0.000 0.911 45 Q N -0.250 119.463 119.800 -0.146 0.000 2.302 45 Q HA -0.042 4.291 4.340 -0.011 0.000 0.202 45 Q C 0.850 176.767 176.000 -0.139 0.000 0.936 45 Q CA 0.756 56.489 55.803 -0.118 0.000 0.886 45 Q CB -0.436 28.227 28.738 -0.126 0.000 0.986 45 Q HN 0.132 nan 8.270 nan 0.000 0.487 46 D N 1.544 121.791 120.400 -0.255 0.000 2.328 46 D HA 0.048 4.682 4.640 -0.011 0.000 0.226 46 D C -0.559 175.710 176.300 -0.051 0.000 1.066 46 D CA 0.120 53.972 54.000 -0.248 0.000 0.861 46 D CB 0.057 40.545 40.800 -0.520 0.000 0.912 46 D HN 0.268 nan 8.370 nan 0.000 0.521 47 D N 0.685 121.099 120.400 0.024 0.000 2.419 47 D HA 0.138 4.772 4.640 -0.011 0.000 0.236 47 D C -0.009 176.294 176.300 0.005 0.000 1.165 47 D CA 0.268 54.313 54.000 0.074 0.000 0.882 47 D CB 1.626 42.468 40.800 0.070 0.000 1.201 47 D HN -0.178 nan 8.370 nan 0.000 0.443 48 V N 2.124 121.973 119.914 -0.109 0.000 2.924 48 V HA 0.372 4.485 4.120 -0.011 0.000 0.300 48 V C -2.048 173.902 176.094 -0.240 0.000 1.227 48 V CA -0.624 61.630 62.300 -0.076 0.000 0.954 48 V CB 1.224 33.005 31.823 -0.070 0.000 1.055 48 V HN 0.439 nan 8.190 nan 0.000 0.429 49 Y N 6.004 126.283 120.300 -0.034 0.000 2.364 49 Y HA 0.793 5.337 4.550 -0.011 0.000 0.340 49 Y C -0.089 175.833 175.900 0.037 0.000 0.975 49 Y CA -0.806 57.282 58.100 -0.020 0.000 1.089 49 Y CB 2.051 40.517 38.460 0.009 0.000 1.192 49 Y HN 0.542 nan 8.280 nan 0.000 0.454 50 L N 3.514 124.851 121.223 0.190 0.000 2.381 50 L HA 0.438 4.771 4.340 -0.011 0.000 0.274 50 L C -1.046 175.970 176.870 0.242 0.000 0.988 50 L CA -0.781 54.202 54.840 0.240 0.000 0.824 50 L CB 1.921 44.148 42.059 0.281 0.000 1.263 50 L HN 0.560 nan 8.230 nan 0.000 0.410 51 D N 2.120 122.642 120.400 0.204 0.000 2.350 51 D HA 0.247 4.880 4.640 -0.011 0.000 0.249 51 D C 0.705 177.092 176.300 0.145 0.000 1.119 51 D CA -0.141 53.955 54.000 0.160 0.000 0.886 51 D CB 1.590 42.461 40.800 0.117 0.000 1.195 51 D HN 0.283 nan 8.370 nan 0.000 0.437 52 I N 0.575 121.233 120.570 0.145 0.000 3.194 52 I HA 0.056 4.220 4.170 -0.011 0.000 0.271 52 I C 1.193 177.369 176.117 0.099 0.000 1.150 52 I CA 0.764 62.142 61.300 0.129 0.000 1.440 52 I CB -0.858 37.241 38.000 0.164 0.000 1.276 52 I HN 0.473 nan 8.210 nan 0.000 0.457 53 T N -1.687 112.928 114.554 0.101 0.000 2.838 53 T HA 0.227 4.570 4.350 -0.011 0.000 0.292 53 T C 0.457 175.198 174.700 0.068 0.000 1.113 53 T CA -0.446 61.702 62.100 0.079 0.000 1.008 53 T CB 2.179 71.103 68.868 0.093 0.000 1.259 53 T HN 0.185 nan 8.240 nan 0.000 0.520 54 D N -0.242 120.189 120.400 0.052 0.000 2.384 54 D HA -0.087 4.547 4.640 -0.011 0.000 0.222 54 D C 1.260 177.588 176.300 0.045 0.000 0.976 54 D CA 0.520 54.546 54.000 0.044 0.000 0.915 54 D CB 0.116 40.935 40.800 0.032 0.000 0.896 54 D HN 0.570 nan 8.370 nan 0.000 0.523 55 R N -1.159 119.373 120.500 0.054 0.000 2.513 55 R HA 0.221 4.555 4.340 -0.011 0.000 0.245 55 R C -0.132 176.208 176.300 0.066 0.000 0.908 55 R CA -0.500 55.631 56.100 0.051 0.000 1.023 55 R CB 0.824 31.148 30.300 0.041 0.000 1.338 55 R HN 0.057 nan 8.270 nan 0.000 0.575 56 L N 0.999 122.272 121.223 0.083 0.000 2.296 56 L HA 0.421 4.754 4.340 -0.011 0.000 0.286 56 L C -0.975 175.977 176.870 0.137 0.000 1.023 56 L CA -0.715 54.189 54.840 0.107 0.000 0.812 56 L CB 1.473 43.592 42.059 0.101 0.000 1.223 56 L HN 0.036 nan 8.230 nan 0.000 0.421 57 C N 5.208 124.600 119.300 0.154 0.000 2.634 57 C HA 0.684 5.137 4.460 -0.011 0.000 0.313 57 C C -1.020 174.122 174.990 0.255 0.000 1.198 57 C CA -0.823 58.308 59.018 0.187 0.000 1.605 57 C CB 1.041 28.869 27.740 0.147 0.000 2.196 57 C HN 0.741 nan 8.230 nan 0.000 0.486 58 F N 4.666 124.664 119.950 0.081 0.000 2.449 58 F HA 0.752 5.272 4.527 -0.011 0.000 0.342 58 F C -0.131 175.637 175.800 -0.054 0.000 1.127 58 F CA -0.803 57.199 58.000 0.005 0.000 0.975 58 F CB 1.128 40.153 39.000 0.043 0.000 1.146 58 F HN 0.908 nan 8.300 nan 0.000 0.444 59 A N 6.857 129.264 122.820 -0.688 0.000 2.374 59 A HA 0.775 5.088 4.320 -0.011 0.000 0.317 59 A C -1.155 175.934 177.584 -0.825 0.000 1.094 59 A CA -0.678 50.876 52.037 -0.805 0.000 0.765 59 A CB 1.028 19.572 19.000 -0.759 0.000 1.268 59 A HN 0.689 nan 8.150 nan 0.000 0.438 60 I N 3.350 123.515 120.570 -0.674 0.000 2.442 60 I HA 0.199 4.362 4.170 -0.011 0.000 0.279 60 I C -0.963 174.962 176.117 -0.321 0.000 1.081 60 I CA -0.015 61.010 61.300 -0.458 0.000 1.197 60 I CB 0.391 38.183 38.000 -0.347 0.000 1.394 60 I HN 0.453 nan 8.210 nan 0.000 0.488 61 L N 5.108 126.172 121.223 -0.265 0.000 2.265 61 L HA 0.251 4.585 4.340 -0.011 0.000 0.288 61 L C 0.000 176.781 176.870 -0.149 0.000 1.058 61 L CA -0.464 54.278 54.840 -0.163 0.000 0.809 61 L CB 0.654 42.612 42.059 -0.167 0.000 1.179 61 L HN 0.484 nan 8.230 nan 0.000 0.429 62 Y N 1.015 121.264 120.300 -0.086 0.000 2.532 62 Y HA 0.095 4.638 4.550 -0.010 0.000 0.283 62 Y C 1.133 177.001 175.900 -0.053 0.000 1.181 62 Y CA -0.274 57.791 58.100 -0.060 0.000 1.256 62 Y CB 0.345 38.767 38.460 -0.063 0.000 1.112 62 Y HN 0.721 nan 8.280 nan 0.000 0.521 63 S N -1.455 114.269 115.700 0.041 0.000 2.843 63 S HA 0.524 4.988 4.470 -0.011 0.000 0.301 63 S C -0.910 173.644 174.600 -0.077 0.000 1.206 63 S CA -1.329 56.868 58.200 -0.005 0.000 0.875 63 S CB 1.447 64.646 63.200 -0.002 0.000 1.248 63 S HN 0.048 nan 8.310 nan 0.000 0.555 64 R N 1.942 122.386 120.500 -0.094 0.000 2.421 64 R HA 0.457 4.790 4.340 -0.011 0.000 0.305 64 R C -2.669 173.474 176.300 -0.261 0.000 1.039 64 R CA -1.170 54.836 56.100 -0.158 0.000 1.003 64 R CB -0.433 29.797 30.300 -0.118 0.000 0.959 64 R HN 0.446 nan 8.270 nan 0.000 0.427 65 P HA -0.017 nan 4.420 nan 0.000 0.264 65 P C -1.190 175.771 177.300 -0.565 0.000 1.193 65 P CA 0.103 62.783 63.100 -0.701 0.000 0.763 65 P CB 0.541 31.474 31.700 -1.280 0.000 0.810 66 K N 2.643 122.783 120.400 -0.433 0.000 2.201 66 K HA 0.308 4.622 4.320 -0.011 0.000 0.278 66 K C 0.461 176.883 176.600 -0.296 0.000 1.027 66 K CA -0.454 55.673 56.287 -0.268 0.000 0.909 66 K CB 0.600 33.026 32.500 -0.122 0.000 1.062 66 K HN 0.584 nan 8.250 nan 0.000 0.465 67 S N 2.547 118.134 115.700 -0.188 0.000 2.640 67 S HA 0.704 5.168 4.470 -0.011 0.000 0.262 67 S C -0.263 174.370 174.600 0.054 0.000 1.232 67 S CA -0.476 57.691 58.200 -0.054 0.000 0.988 67 S CB 1.177 64.358 63.200 -0.033 0.000 1.034 67 S HN 0.778 nan 8.310 nan 0.000 0.569 68 A N -0.200 122.682 122.820 0.103 0.000 2.586 68 A HA 0.575 4.888 4.320 -0.011 0.000 0.296 68 A C 0.603 178.239 177.584 0.087 0.000 1.040 68 A CA -0.136 51.952 52.037 0.085 0.000 0.701 68 A CB 0.199 19.259 19.000 0.099 0.000 1.277 68 A HN 1.557 nan 8.150 nan 0.000 0.413 69 S N 0.928 116.664 115.700 0.060 0.000 2.419 69 S HA -0.150 4.314 4.470 -0.011 0.000 0.233 69 S C 0.806 175.446 174.600 0.067 0.000 1.016 69 S CA 1.729 59.965 58.200 0.059 0.000 0.974 69 S CB -0.398 62.826 63.200 0.040 0.000 0.786 69 S HN 1.378 nan 8.310 nan 0.000 0.492 70 N N 0.663 119.400 118.700 0.063 0.000 2.328 70 N HA 0.233 4.967 4.740 -0.011 0.000 0.247 70 N C -0.861 174.689 175.510 0.066 0.000 1.165 70 N CA -0.377 52.708 53.050 0.058 0.000 0.873 70 N CB 0.554 39.064 38.487 0.038 0.000 1.125 70 N HN 0.304 nan 8.380 nan 0.000 0.513 71 V N 1.014 120.986 119.914 0.095 0.000 2.577 71 V HA 0.247 4.360 4.120 -0.011 0.000 0.303 71 V C -1.239 174.941 176.094 0.143 0.000 1.042 71 V CA -0.855 61.489 62.300 0.074 0.000 0.872 71 V CB 1.568 33.424 31.823 0.056 0.000 0.998 71 V HN 0.406 nan 8.190 nan 0.000 0.423 72 H N 4.231 123.315 119.070 0.024 0.000 2.504 72 H HA 0.629 5.178 4.556 -0.011 0.000 0.322 72 H C -1.576 173.817 175.328 0.107 0.000 1.055 72 H CA -0.280 55.840 56.048 0.120 0.000 1.231 72 H CB 0.833 30.667 29.762 0.120 0.000 1.417 72 H HN 0.548 nan 8.280 nan 0.000 0.472 73 Y N 5.597 125.692 120.300 -0.342 0.000 2.387 73 Y HA 0.351 4.895 4.550 -0.011 0.000 0.336 73 Y C -0.771 175.123 175.900 -0.010 0.000 1.067 73 Y CA -0.746 57.310 58.100 -0.073 0.000 1.114 73 Y CB 1.156 39.589 38.460 -0.046 0.000 1.208 73 Y HN 0.629 nan 8.280 nan 0.000 0.458 74 F N 0.198 120.357 119.950 0.349 0.000 2.628 74 F HA 0.727 5.247 4.527 -0.011 0.000 0.309 74 F C -1.198 174.599 175.800 -0.006 0.000 1.108 74 F CA -0.971 57.149 58.000 0.200 0.000 0.971 74 F CB 1.413 40.504 39.000 0.152 0.000 1.279 74 F HN 0.303 nan 8.300 nan 0.000 0.441 75 S N 2.404 117.948 115.700 -0.260 0.000 2.566 75 S HA 0.737 5.201 4.470 -0.011 0.000 0.298 75 S C -0.143 174.467 174.600 0.018 0.000 1.083 75 S CA -0.440 57.440 58.200 -0.534 0.000 0.978 75 S CB 1.473 63.956 63.200 -1.194 0.000 1.073 75 S HN 1.064 nan 8.310 nan 0.000 0.491 76 I N 0.232 120.860 120.570 0.098 0.000 4.081 76 I HA 0.552 4.716 4.170 -0.011 0.000 0.333 76 I C 0.701 176.890 176.117 0.120 0.000 1.413 76 I CA 0.077 61.477 61.300 0.167 0.000 1.110 76 I CB 0.089 38.233 38.000 0.240 0.000 1.082 76 I HN 0.354 nan 8.210 nan 0.000 0.402 77 D N 2.225 122.663 120.400 0.063 0.000 2.221 77 D HA -0.164 4.469 4.640 -0.011 0.000 0.204 77 D C 0.805 177.148 176.300 0.072 0.000 0.982 77 D CA 1.561 55.600 54.000 0.065 0.000 0.857 77 D CB -0.307 40.504 40.800 0.018 0.000 0.934 77 D HN 0.652 nan 8.370 nan 0.000 0.475 78 N N -0.689 118.050 118.700 0.065 0.000 2.291 78 N HA 0.125 4.858 4.740 -0.011 0.000 0.244 78 N C 0.811 176.366 175.510 0.074 0.000 1.216 78 N CA -0.077 53.013 53.050 0.067 0.000 0.879 78 N CB 1.165 39.687 38.487 0.057 0.000 1.167 78 N HN 0.040 nan 8.380 nan 0.000 0.515 79 E N 0.351 120.604 120.200 0.090 0.000 2.399 79 E HA 0.245 4.588 4.350 -0.011 0.000 0.206 79 E C -0.275 176.386 176.600 0.102 0.000 0.812 79 E CA 0.210 56.664 56.400 0.091 0.000 1.138 79 E CB 0.760 30.519 29.700 0.098 0.000 1.140 79 E HN 0.128 nan 8.360 nan 0.000 0.536 80 L N 2.895 124.192 121.223 0.123 0.000 2.581 80 L HA 0.419 4.753 4.340 -0.011 0.000 0.241 80 L C -0.958 176.002 176.870 0.150 0.000 1.265 80 L CA -0.301 54.622 54.840 0.139 0.000 0.954 80 L CB 1.064 43.220 42.059 0.161 0.000 1.269 80 L HN 0.011 nan 8.230 nan 0.000 0.475 81 E N 0.615 120.894 120.200 0.130 0.000 2.266 81 E HA 0.211 4.555 4.350 -0.011 0.000 0.277 81 E C -1.083 175.614 176.600 0.162 0.000 1.018 81 E CA -0.782 55.705 56.400 0.144 0.000 0.840 81 E CB 1.939 31.700 29.700 0.101 0.000 1.082 81 E HN 0.190 nan 8.360 nan 0.000 0.395 82 Y N 2.183 122.520 120.300 0.062 0.000 2.346 82 Y HA 0.025 4.569 4.550 -0.010 0.000 0.330 82 Y C -0.154 175.750 175.900 0.007 0.000 1.178 82 Y CA -0.274 57.848 58.100 0.037 0.000 1.331 82 Y CB 0.770 39.258 38.460 0.046 0.000 1.253 82 Y HN 0.353 nan 8.280 nan 0.000 0.529 83 E N 5.193 124.999 120.200 -0.657 0.000 2.055 83 E HA 0.116 4.460 4.350 -0.011 0.000 0.274 83 E C -0.935 175.092 176.600 -0.955 0.000 0.949 83 E CA -0.564 55.492 56.400 -0.573 0.000 0.775 83 E CB 0.169 29.604 29.700 -0.441 0.000 1.097 83 E HN 0.723 nan 8.360 nan 0.000 0.404 84 N N 0.653 119.053 118.700 -0.500 0.000 2.530 84 N HA 0.178 4.911 4.740 -0.011 0.000 0.277 84 N C 0.015 175.376 175.510 -0.248 0.000 1.168 84 N CA -0.387 52.545 53.050 -0.197 0.000 0.979 84 N CB 0.740 39.331 38.487 0.174 0.000 1.141 84 N HN 0.118 nan 8.380 nan 0.000 0.459 85 F N -0.396 119.580 119.950 0.043 0.000 2.164 85 F HA 0.176 4.696 4.527 -0.012 0.000 0.287 85 F C 1.045 176.932 175.800 0.144 0.000 1.086 85 F CA 0.767 58.815 58.000 0.081 0.000 1.249 85 F CB -0.209 38.853 39.000 0.103 0.000 1.059 85 F HN 0.523 nan 8.300 nan 0.000 0.490 86 Y N -1.272 119.132 120.300 0.174 0.000 2.443 86 Y HA 0.551 5.095 4.550 -0.011 0.000 0.140 86 Y C 1.676 177.601 175.900 0.042 0.000 1.476 86 Y CA -0.167 57.918 58.100 -0.025 0.000 1.595 86 Y CB -0.422 37.887 38.460 -0.251 0.000 1.111 86 Y HN -0.248 nan 8.280 nan 0.000 0.340 87 A N 0.500 123.417 122.820 0.163 0.000 2.167 87 A HA 0.071 4.385 4.320 -0.011 0.000 0.214 87 A C 0.134 177.878 177.584 0.268 0.000 1.151 87 A CA 0.606 52.724 52.037 0.135 0.000 0.735 87 A CB -1.350 17.760 19.000 0.183 0.000 0.802 87 A HN 0.614 nan 8.150 nan 0.000 0.467 88 D N -0.385 120.171 120.400 0.259 0.000 2.400 88 D HA 0.141 4.775 4.640 -0.011 0.000 0.238 88 D C 0.095 176.544 176.300 0.248 0.000 1.157 88 D CA 0.189 54.282 54.000 0.155 0.000 0.889 88 D CB 0.320 41.241 40.800 0.202 0.000 1.199 88 D HN 0.487 nan 8.370 nan 0.000 0.436 89 F N -2.287 117.631 119.950 -0.053 0.000 2.880 89 F HA 0.591 5.112 4.527 -0.010 0.000 0.328 89 F C 0.354 175.691 175.800 -0.772 0.000 1.146 89 F CA -0.132 57.771 58.000 -0.161 0.000 1.135 89 F CB 0.693 39.716 39.000 0.038 0.000 1.151 89 F HN 0.742 nan 8.300 nan 0.000 0.523 90 G N 0.487 108.215 108.800 -1.786 0.000 2.356 90 G HA2 0.312 4.265 3.960 -0.011 0.000 0.288 90 G HA3 0.312 4.265 3.960 -0.011 0.000 0.288 90 G C -3.389 170.548 174.900 -1.604 0.000 1.302 90 G CA -0.676 43.385 45.100 -1.733 0.000 0.887 90 G HN -0.055 nan 8.290 nan 0.000 0.521 91 P HA 0.403 nan 4.420 nan 0.000 0.274 91 P C 0.284 177.122 177.300 -0.770 0.000 1.246 91 P CA -0.307 61.717 63.100 -1.793 0.000 0.795 91 P CB 0.784 31.173 31.700 -2.185 0.000 1.006 92 L N 1.301 122.297 121.223 -0.379 0.000 2.467 92 L HA 0.064 4.398 4.340 -0.011 0.000 0.270 92 L C 1.438 178.397 176.870 0.149 0.000 1.205 92 L CA -0.273 54.628 54.840 0.102 0.000 0.828 92 L CB -0.393 41.828 42.059 0.269 0.000 1.101 92 L HN 0.522 nan 8.230 nan 0.000 0.479 93 N N 1.289 120.103 118.700 0.190 0.000 2.381 93 N HA 0.014 4.748 4.740 -0.011 0.000 0.254 93 N C 0.806 176.383 175.510 0.112 0.000 1.264 93 N CA -0.626 52.522 53.050 0.163 0.000 0.942 93 N CB 0.528 39.166 38.487 0.251 0.000 1.190 93 N HN 0.509 nan 8.380 nan 0.000 0.495 94 L N -0.500 120.719 121.223 -0.008 0.000 2.103 94 L HA -0.262 4.071 4.340 -0.011 0.000 0.215 94 L C 1.921 178.634 176.870 -0.262 0.000 1.080 94 L CA 2.487 57.248 54.840 -0.132 0.000 0.764 94 L CB -1.679 40.238 42.059 -0.238 0.000 0.890 94 L HN 0.857 nan 8.230 nan 0.000 0.435 95 A N -0.706 121.913 122.820 -0.336 0.000 1.872 95 A HA -0.204 4.110 4.320 -0.011 0.000 0.214 95 A C 2.209 179.851 177.584 0.098 0.000 1.187 95 A CA 1.545 53.525 52.037 -0.096 0.000 0.614 95 A CB -0.347 18.688 19.000 0.058 0.000 0.826 95 A HN 0.449 nan 8.150 nan 0.000 0.442 96 M N -0.499 119.181 119.600 0.134 0.000 2.159 96 M HA -0.132 4.342 4.480 -0.011 0.000 0.263 96 M C 2.139 178.548 176.300 0.182 0.000 1.063 96 M CA 1.296 56.698 55.300 0.170 0.000 1.110 96 M CB -0.691 32.022 32.600 0.187 0.000 1.374 96 M HN 0.247 nan 8.290 nan 0.000 0.411 97 V N -0.171 119.858 119.914 0.191 0.000 2.255 97 V HA -0.314 3.800 4.120 -0.011 0.000 0.247 97 V C 2.226 178.487 176.094 0.277 0.000 1.051 97 V CA 2.243 64.685 62.300 0.236 0.000 1.018 97 V CB -0.953 31.044 31.823 0.289 0.000 0.641 97 V HN 0.393 nan 8.190 nan 0.000 0.445 98 Y N 1.150 121.412 120.300 -0.063 0.000 2.114 98 Y HA -0.296 4.248 4.550 -0.010 0.000 0.282 98 Y C 2.734 178.562 175.900 -0.121 0.000 1.165 98 Y CA 2.062 59.901 58.100 -0.435 0.000 1.148 98 Y CB -0.357 37.532 38.460 -0.951 0.000 0.972 98 Y HN 0.095 nan 8.280 nan 0.000 0.504 99 R N -1.433 119.059 120.500 -0.014 0.000 2.091 99 R HA -0.261 4.073 4.340 -0.011 0.000 0.238 99 R C 2.202 178.444 176.300 -0.097 0.000 1.136 99 R CA 1.969 58.032 56.100 -0.062 0.000 0.959 99 R CB -0.930 29.413 30.300 0.072 0.000 0.856 99 R HN 0.524 nan 8.270 nan 0.000 0.437 100 Y N 0.693 120.933 120.300 -0.101 0.000 2.114 100 Y HA -0.308 4.235 4.550 -0.011 0.000 0.284 100 Y C 2.346 178.135 175.900 -0.185 0.000 1.143 100 Y CA 1.448 59.473 58.100 -0.124 0.000 1.135 100 Y CB -0.473 37.954 38.460 -0.055 0.000 0.980 100 Y HN 0.055 nan 8.280 nan 0.000 0.499 101 C N -0.740 118.563 119.300 0.005 0.000 2.410 101 C HA -0.216 4.237 4.460 -0.011 0.000 0.281 101 C C 2.968 177.722 174.990 -0.393 0.000 1.318 101 C CA 1.071 60.039 59.018 -0.083 0.000 1.776 101 C CB -1.924 25.982 27.740 0.277 0.000 1.942 101 C HN 0.775 nan 8.230 nan 0.000 0.508 102 C N -0.137 118.906 119.300 -0.428 0.000 2.492 102 C HA -0.040 4.413 4.460 -0.011 0.000 0.279 102 C C 2.755 177.512 174.990 -0.388 0.000 1.335 102 C CA 0.766 59.531 59.018 -0.422 0.000 1.734 102 C CB -1.011 26.449 27.740 -0.467 0.000 2.027 102 C HN 0.639 nan 8.230 nan 0.000 0.496 103 K N 0.777 120.912 120.400 -0.442 0.000 2.097 103 K HA -0.102 4.211 4.320 -0.011 0.000 0.206 103 K C 1.839 178.072 176.600 -0.612 0.000 1.049 103 K CA 1.249 57.236 56.287 -0.500 0.000 0.933 103 K CB -0.068 32.101 32.500 -0.551 0.000 0.717 103 K HN 0.302 nan 8.250 nan 0.000 0.442 104 I N 2.068 122.198 120.570 -0.733 0.000 2.133 104 I HA -0.276 3.887 4.170 -0.011 0.000 0.238 104 I C 1.811 177.665 176.117 -0.439 0.000 1.074 104 I CA 1.351 62.227 61.300 -0.706 0.000 1.342 104 I CB -1.352 36.003 38.000 -1.074 0.000 1.053 104 I HN 0.263 nan 8.210 nan 0.000 0.404 105 N N 1.104 119.589 118.700 -0.358 0.000 2.205 105 N HA -0.228 4.506 4.740 -0.011 0.000 0.186 105 N C 1.785 177.182 175.510 -0.189 0.000 1.015 105 N CA 1.158 54.082 53.050 -0.210 0.000 0.862 105 N CB -0.299 38.069 38.487 -0.198 0.000 0.986 105 N HN 0.302 nan 8.380 nan 0.000 0.429 106 K N 1.824 122.083 120.400 -0.236 0.000 2.001 106 K HA -0.020 4.293 4.320 -0.011 0.000 0.208 106 K C 1.714 178.191 176.600 -0.204 0.000 1.048 106 K CA 1.424 57.591 56.287 -0.199 0.000 0.932 106 K CB -0.151 32.218 32.500 -0.219 0.000 0.715 106 K HN 0.034 nan 8.250 nan 0.000 0.437 107 K N 0.124 120.361 120.400 -0.271 0.000 2.097 107 K HA -0.049 4.264 4.320 -0.011 0.000 0.206 107 K C 2.068 178.562 176.600 -0.177 0.000 1.049 107 K CA 1.549 57.680 56.287 -0.260 0.000 0.933 107 K CB -0.183 32.119 32.500 -0.330 0.000 0.717 107 K HN 0.143 nan 8.250 nan 0.000 0.442 108 L N 0.666 121.799 121.223 -0.150 0.000 2.217 108 L HA -0.146 4.187 4.340 -0.011 0.000 0.211 108 L C 2.051 178.881 176.870 -0.067 0.000 1.107 108 L CA 1.146 55.934 54.840 -0.086 0.000 0.783 108 L CB -0.174 41.849 42.059 -0.059 0.000 0.919 108 L HN 0.094 nan 8.230 nan 0.000 0.442 109 K N 0.008 120.360 120.400 -0.080 0.000 2.186 109 K HA -0.004 4.309 4.320 -0.011 0.000 0.202 109 K C 1.061 177.626 176.600 -0.059 0.000 1.052 109 K CA 0.405 56.657 56.287 -0.058 0.000 0.965 109 K CB 0.043 32.509 32.500 -0.057 0.000 0.746 109 K HN 0.276 nan 8.250 nan 0.000 0.457 110 S N 0.878 116.528 115.700 -0.082 0.000 2.563 110 S HA -0.011 4.453 4.470 -0.011 0.000 0.294 110 S C 0.998 175.563 174.600 -0.057 0.000 1.279 110 S CA -0.143 58.011 58.200 -0.077 0.000 1.069 110 S CB 0.207 63.342 63.200 -0.109 0.000 0.828 110 S HN 0.157 nan 8.310 nan 0.000 0.497 111 I N 2.391 122.935 120.570 -0.042 0.000 3.291 111 I HA -0.063 4.101 4.170 -0.011 0.000 0.279 111 I C 1.868 177.969 176.117 -0.027 0.000 1.294 111 I CA 0.474 61.756 61.300 -0.029 0.000 1.428 111 I CB -0.613 37.375 38.000 -0.020 0.000 1.070 111 I HN 0.687 nan 8.210 nan 0.000 0.478 112 T N 0.981 115.513 114.554 -0.037 0.000 3.113 112 T HA 0.126 4.469 4.350 -0.011 0.000 0.256 112 T C 1.150 175.831 174.700 -0.032 0.000 1.131 112 T CA 0.960 63.041 62.100 -0.031 0.000 1.074 112 T CB -0.041 68.804 68.868 -0.038 0.000 0.944 112 T HN 0.296 nan 8.240 nan 0.000 0.516 113 M N 0.473 120.047 119.600 -0.044 0.000 3.039 113 M HA 0.339 4.812 4.480 -0.011 0.000 0.442 113 M C 1.275 177.561 176.300 -0.023 0.000 1.408 113 M CA -0.041 55.239 55.300 -0.035 0.000 0.804 113 M CB 0.484 33.037 32.600 -0.079 0.000 1.471 113 M HN 0.059 nan 8.290 nan 0.000 0.516 114 L N -1.137 120.074 121.223 -0.019 0.000 2.127 114 L HA -0.005 4.329 4.340 -0.011 0.000 0.211 114 L C 1.655 178.525 176.870 0.000 0.000 1.089 114 L CA 1.482 56.315 54.840 -0.011 0.000 0.757 114 L CB -0.612 41.441 42.059 -0.010 0.000 0.899 114 L HN 0.352 nan 8.230 nan 0.000 0.434 115 R N 0.908 121.411 120.500 0.005 0.000 2.449 115 R HA 0.265 4.599 4.340 -0.011 0.000 0.262 115 R C -0.341 175.971 176.300 0.020 0.000 1.006 115 R CA 0.007 56.114 56.100 0.012 0.000 1.104 115 R CB 0.204 30.512 30.300 0.012 0.000 1.206 115 R HN 0.479 nan 8.270 nan 0.000 0.538 116 K N 0.780 121.194 120.400 0.024 0.000 2.281 116 K HA 0.301 4.614 4.320 -0.011 0.000 0.242 116 K C -0.567 176.059 176.600 0.042 0.000 0.971 116 K CA -0.755 55.556 56.287 0.041 0.000 0.834 116 K CB 2.440 34.978 32.500 0.064 0.000 1.181 116 K HN -0.185 nan 8.250 nan 0.000 0.435 117 K N 2.225 122.651 120.400 0.043 0.000 2.143 117 K HA 0.304 4.618 4.320 -0.011 0.000 0.272 117 K C -0.634 175.999 176.600 0.055 0.000 1.001 117 K CA -0.604 55.705 56.287 0.037 0.000 0.915 117 K CB 0.665 33.174 32.500 0.014 0.000 1.047 117 K HN 0.379 nan 8.250 nan 0.000 0.458 118 I N 4.540 125.159 120.570 0.082 0.000 2.336 118 I HA 0.240 4.403 4.170 -0.011 0.000 0.292 118 I C -0.487 175.691 176.117 0.102 0.000 0.991 118 I CA -0.828 60.569 61.300 0.161 0.000 1.227 118 I CB 1.241 39.367 38.000 0.210 0.000 1.366 118 I HN 0.280 nan 8.210 nan 0.000 0.466 119 V N 5.967 125.878 119.914 -0.005 0.000 2.407 119 V HA 0.250 4.364 4.120 -0.011 0.000 0.291 119 V C 0.141 176.170 176.094 -0.110 0.000 1.018 119 V CA -0.715 61.529 62.300 -0.093 0.000 0.842 119 V CB 1.462 33.033 31.823 -0.420 0.000 0.996 119 V HN 0.710 nan 8.190 nan 0.000 0.426 120 H N 6.428 125.360 119.070 -0.231 0.000 2.846 120 H HA 0.429 4.979 4.556 -0.011 0.000 0.278 120 H C -0.863 174.395 175.328 -0.115 0.000 1.117 120 H CA -0.666 54.995 56.048 -0.646 0.000 1.406 120 H CB 0.496 30.118 29.762 -0.234 0.000 1.445 120 H HN 0.633 nan 8.280 nan 0.000 0.469 121 F N 2.745 122.546 119.950 -0.247 0.000 2.432 121 F HA 0.531 5.052 4.527 -0.010 0.000 0.329 121 F C -0.409 175.271 175.800 -0.200 0.000 1.076 121 F CA -0.860 56.990 58.000 -0.249 0.000 1.018 121 F CB 1.803 40.759 39.000 -0.073 0.000 1.201 121 F HN 0.297 nan 8.300 nan 0.000 0.489 122 T N 1.030 115.470 114.554 -0.189 0.000 2.910 122 T HA 0.752 5.095 4.350 -0.011 0.000 0.287 122 T C 0.018 174.672 174.700 -0.076 0.000 1.050 122 T CA -0.165 61.843 62.100 -0.153 0.000 1.011 122 T CB 1.264 70.095 68.868 -0.061 0.000 1.195 122 T HN 1.094 nan 8.240 nan 0.000 0.540 123 G N 0.241 108.983 108.800 -0.097 0.000 2.736 123 G HA2 0.409 4.363 3.960 -0.011 0.000 0.229 123 G HA3 0.409 4.363 3.960 -0.011 0.000 0.229 123 G C 0.986 175.666 174.900 -0.366 0.000 1.380 123 G CA 0.156 45.165 45.100 -0.150 0.000 1.040 123 G HN 0.892 nan 8.290 nan 0.000 0.568 124 S N -1.100 114.383 115.700 -0.360 0.000 2.603 124 S HA 0.060 4.524 4.470 -0.011 0.000 0.220 124 S C 0.353 174.831 174.600 -0.204 0.000 0.967 124 S CA 0.178 58.091 58.200 -0.479 0.000 0.920 124 S CB 0.093 63.206 63.200 -0.146 0.000 0.773 124 S HN 0.421 nan 8.310 nan 0.000 0.529 125 D N 1.932 122.247 120.400 -0.141 0.000 2.339 125 D HA 0.169 4.803 4.640 -0.011 0.000 0.241 125 D C 0.948 177.198 176.300 -0.083 0.000 1.183 125 D CA -0.094 53.859 54.000 -0.079 0.000 0.859 125 D CB 0.929 41.703 40.800 -0.043 0.000 1.067 125 D HN 0.287 nan 8.370 nan 0.000 0.484 126 Q N 2.790 122.538 119.800 -0.087 0.000 2.173 126 Q HA -0.221 4.112 4.340 -0.011 0.000 0.208 126 Q C 1.737 177.672 176.000 -0.109 0.000 0.989 126 Q CA 1.395 57.145 55.803 -0.089 0.000 0.872 126 Q CB 0.211 28.879 28.738 -0.116 0.000 0.909 126 Q HN 0.471 nan 8.270 nan 0.000 0.420 127 R N 0.340 120.721 120.500 -0.199 0.000 2.081 127 R HA -0.080 4.254 4.340 -0.011 0.000 0.235 127 R C 2.211 178.559 176.300 0.080 0.000 1.131 127 R CA 0.895 56.864 56.100 -0.218 0.000 0.960 127 R CB -0.024 30.111 30.300 -0.274 0.000 0.856 127 R HN 0.047 nan 8.270 nan 0.000 0.436 128 K N 0.903 121.339 120.400 0.060 0.000 2.148 128 K HA -0.130 4.184 4.320 -0.011 0.000 0.204 128 K C 2.034 178.724 176.600 0.149 0.000 1.050 128 K CA 1.293 57.648 56.287 0.112 0.000 0.942 128 K CB -0.035 32.499 32.500 0.057 0.000 0.724 128 K HN 0.384 nan 8.250 nan 0.000 0.446 129 Q N 0.133 120.007 119.800 0.124 0.000 2.079 129 Q HA -0.057 4.276 4.340 -0.011 0.000 0.200 129 Q C 2.183 178.394 176.000 0.352 0.000 0.974 129 Q CA 1.392 57.326 55.803 0.218 0.000 0.840 129 Q CB -0.216 28.610 28.738 0.145 0.000 0.898 129 Q HN 0.299 nan 8.270 nan 0.000 0.430 130 A N 1.795 124.794 122.820 0.299 0.000 1.883 130 A HA -0.228 4.085 4.320 -0.011 0.000 0.217 130 A C 1.829 179.614 177.584 0.336 0.000 1.186 130 A CA 1.664 53.839 52.037 0.230 0.000 0.624 130 A CB -0.567 18.497 19.000 0.107 0.000 0.822 130 A HN 0.302 nan 8.150 nan 0.000 0.444 131 N N 0.363 119.316 118.700 0.422 0.000 2.120 131 N HA -0.106 4.628 4.740 -0.011 0.000 0.188 131 N C 1.943 177.653 175.510 0.333 0.000 1.024 131 N CA 1.519 54.825 53.050 0.426 0.000 0.852 131 N CB -0.572 38.100 38.487 0.309 0.000 1.003 131 N HN 0.479 nan 8.380 nan 0.000 0.424 132 A N 1.256 124.233 122.820 0.262 0.000 1.877 132 A HA 0.007 4.320 4.320 -0.011 0.000 0.216 132 A C 2.392 179.978 177.584 0.005 0.000 1.186 132 A CA 1.974 54.143 52.037 0.219 0.000 0.620 132 A CB -0.844 18.329 19.000 0.289 0.000 0.822 132 A HN 0.318 nan 8.150 nan 0.000 0.443 133 A N -1.289 121.562 122.820 0.053 0.000 1.972 133 A HA -0.042 4.272 4.320 -0.011 0.000 0.219 133 A C 1.999 179.571 177.584 -0.020 0.000 1.169 133 A CA 1.602 53.532 52.037 -0.177 0.000 0.635 133 A CB -0.708 18.183 19.000 -0.183 0.000 0.810 133 A HN 0.739 nan 8.150 nan 0.000 0.446 134 F N 0.666 120.617 119.950 0.001 0.000 2.171 134 F HA -0.129 4.392 4.527 -0.011 0.000 0.300 134 F C 1.758 177.612 175.800 0.090 0.000 1.090 134 F CA 1.616 59.679 58.000 0.105 0.000 1.293 134 F CB -0.320 38.776 39.000 0.158 0.000 1.013 134 F HN 0.149 nan 8.300 nan 0.000 0.486 135 L N -0.810 120.214 121.223 -0.332 0.000 2.109 135 L HA -0.153 4.180 4.340 -0.011 0.000 0.207 135 L C 2.343 178.920 176.870 -0.488 0.000 1.086 135 L CA 0.801 55.241 54.840 -0.666 0.000 0.760 135 L CB -0.793 40.588 42.059 -1.131 0.000 0.910 135 L HN -0.014 nan 8.230 nan 0.000 0.437 136 V N 0.239 119.939 119.914 -0.356 0.000 2.343 136 V HA -0.183 3.930 4.120 -0.011 0.000 0.247 136 V C 2.657 178.705 176.094 -0.077 0.000 1.051 136 V CA 1.933 64.163 62.300 -0.117 0.000 1.036 136 V CB -1.408 30.193 31.823 -0.369 0.000 0.654 136 V HN 0.552 nan 8.190 nan 0.000 0.451 137 G N -1.088 107.629 108.800 -0.139 0.000 2.440 137 G HA2 -0.278 3.676 3.960 -0.011 0.000 0.218 137 G HA3 -0.278 3.676 3.960 -0.011 0.000 0.218 137 G C 1.735 176.379 174.900 -0.428 0.000 1.154 137 G CA 1.377 46.206 45.100 -0.452 0.000 0.767 137 G HN 0.528 nan 8.290 nan 0.000 0.552 138 C N -0.970 118.241 119.300 -0.149 0.000 2.429 138 C HA -0.010 4.444 4.460 -0.011 0.000 0.277 138 C C 2.388 177.379 174.990 0.001 0.000 1.262 138 C CA 0.717 59.671 59.018 -0.107 0.000 1.733 138 C CB -1.045 26.569 27.740 -0.210 0.000 2.010 138 C HN 0.562 nan 8.230 nan 0.000 0.483 139 Y N 0.987 121.287 120.300 0.000 0.000 2.274 139 Y HA -0.165 4.378 4.550 -0.011 0.000 0.290 139 Y C 2.367 178.301 175.900 0.057 0.000 1.145 139 Y CA 1.628 59.803 58.100 0.125 0.000 1.203 139 Y CB -0.373 38.198 38.460 0.185 0.000 0.984 139 Y HN 0.290 nan 8.280 nan 0.000 0.533 140 M N -1.739 117.849 119.600 -0.019 0.000 2.156 140 M HA -0.188 4.285 4.480 -0.011 0.000 0.264 140 M C 1.970 178.152 176.300 -0.198 0.000 1.067 140 M CA 1.361 56.592 55.300 -0.115 0.000 1.131 140 M CB -0.388 32.129 32.600 -0.138 0.000 1.368 140 M HN 0.093 nan 8.290 nan 0.000 0.416 141 V N 0.812 120.583 119.914 -0.239 0.000 2.244 141 V HA -0.255 3.859 4.120 -0.011 0.000 0.244 141 V C 2.200 178.157 176.094 -0.228 0.000 1.042 141 V CA 1.791 63.955 62.300 -0.228 0.000 1.006 141 V CB -0.531 31.159 31.823 -0.220 0.000 0.641 141 V HN 0.382 nan 8.190 nan 0.000 0.446 142 I N -1.245 119.181 120.570 -0.241 0.000 2.072 142 I HA -0.273 3.891 4.170 -0.011 0.000 0.235 142 I C 2.441 178.293 176.117 -0.442 0.000 1.058 142 I CA 2.204 63.291 61.300 -0.356 0.000 1.320 142 I CB -0.476 37.298 38.000 -0.377 0.000 1.047 142 I HN 0.247 nan 8.210 nan 0.000 0.397 143 Y N 0.027 120.080 120.300 -0.412 0.000 2.269 143 Y HA 0.031 4.575 4.550 -0.011 0.000 0.294 143 Y C 1.219 176.900 175.900 -0.365 0.000 1.120 143 Y CA 0.107 57.944 58.100 -0.438 0.000 1.159 143 Y CB -0.110 37.916 38.460 -0.722 0.000 1.024 143 Y HN -0.025 nan 8.280 nan 0.000 0.532 144 L N -0.776 120.299 121.223 -0.247 0.000 2.479 144 L HA 0.206 4.540 4.340 -0.011 0.000 0.248 144 L C 1.523 178.309 176.870 -0.141 0.000 1.205 144 L CA 0.502 55.255 54.840 -0.145 0.000 0.817 144 L CB -0.171 41.825 42.059 -0.105 0.000 1.162 144 L HN 0.175 nan 8.230 nan 0.000 0.486 145 G N 0.307 109.045 108.800 -0.104 0.000 3.707 145 G HA2 0.120 4.073 3.960 -0.011 0.000 0.286 145 G HA3 0.120 4.073 3.960 -0.011 0.000 0.286 145 G C 0.633 175.473 174.900 -0.101 0.000 1.112 145 G CA -0.429 44.607 45.100 -0.107 0.000 0.861 145 G HN 0.396 nan 8.290 nan 0.000 0.534 146 R N 0.527 120.960 120.500 -0.111 0.000 2.774 146 R HA 0.305 4.639 4.340 -0.011 0.000 0.269 146 R C 0.624 176.852 176.300 -0.119 0.000 1.068 146 R CA 0.137 56.172 56.100 -0.107 0.000 1.180 146 R CB 0.107 30.336 30.300 -0.117 0.000 1.077 146 R HN 0.277 nan 8.270 nan 0.000 0.513 147 T N -1.908 112.589 114.554 -0.096 0.000 2.902 147 T HA 0.217 4.560 4.350 -0.011 0.000 0.280 147 T C -1.948 172.678 174.700 -0.122 0.000 0.992 147 T CA -1.878 60.173 62.100 -0.081 0.000 1.015 147 T CB 1.503 70.353 68.868 -0.030 0.000 1.044 147 T HN 0.191 nan 8.240 nan 0.000 0.520 148 P HA -0.036 nan 4.420 nan 0.000 0.217 148 P C 1.132 178.385 177.300 -0.078 0.000 1.150 148 P CA 0.995 63.979 63.100 -0.194 0.000 0.832 148 P CB 0.066 31.467 31.700 -0.499 0.000 0.787 149 E N -0.630 119.556 120.200 -0.024 0.000 2.107 149 E HA -0.183 4.161 4.350 -0.011 0.000 0.191 149 E C 1.995 178.653 176.600 0.097 0.000 0.982 149 E CA 0.893 57.355 56.400 0.104 0.000 0.809 149 E CB -0.649 29.122 29.700 0.119 0.000 0.756 149 E HN 0.206 nan 8.360 nan 0.000 0.459 150 E N 0.857 121.067 120.200 0.017 0.000 2.106 150 E HA -0.085 4.259 4.350 -0.011 0.000 0.192 150 E C 1.813 178.395 176.600 -0.030 0.000 0.984 150 E CA 1.358 57.750 56.400 -0.013 0.000 0.806 150 E CB -0.306 29.369 29.700 -0.042 0.000 0.750 150 E HN 0.217 nan 8.360 nan 0.000 0.458 151 A N -0.503 122.265 122.820 -0.088 0.000 1.929 151 A HA -0.135 4.179 4.320 -0.011 0.000 0.216 151 A C 2.167 179.750 177.584 -0.001 0.000 1.176 151 A CA 1.381 53.312 52.037 -0.176 0.000 0.628 151 A CB -0.879 17.811 19.000 -0.517 0.000 0.816 151 A HN 0.465 nan 8.150 nan 0.000 0.444 152 Y N 0.446 120.744 120.300 -0.004 0.000 2.163 152 Y HA -0.128 4.415 4.550 -0.010 0.000 0.288 152 Y C 2.458 178.446 175.900 0.147 0.000 1.136 152 Y CA 1.692 59.903 58.100 0.185 0.000 1.147 152 Y CB -0.555 38.043 38.460 0.230 0.000 0.987 152 Y HN 0.323 nan 8.280 nan 0.000 0.509 153 R N 0.353 120.908 120.500 0.092 0.000 2.113 153 R HA -0.215 4.118 4.340 -0.011 0.000 0.244 153 R C 2.249 178.564 176.300 0.025 0.000 1.142 153 R CA 2.412 58.515 56.100 0.006 0.000 0.953 153 R CB -0.611 29.695 30.300 0.009 0.000 0.860 153 R HN 0.463 nan 8.270 nan 0.000 0.438 154 I N 0.858 121.441 120.570 0.022 0.000 2.127 154 I HA -0.332 3.832 4.170 -0.011 0.000 0.241 154 I C 2.336 178.565 176.117 0.186 0.000 1.075 154 I CA 1.373 62.704 61.300 0.051 0.000 1.334 154 I CB -0.362 37.653 38.000 0.025 0.000 1.040 154 I HN 0.269 nan 8.210 nan 0.000 0.405 155 L N 0.689 122.029 121.223 0.194 0.000 2.187 155 L HA -0.177 4.157 4.340 -0.011 0.000 0.213 155 L C 2.243 179.340 176.870 0.379 0.000 1.100 155 L CA 1.281 56.313 54.840 0.319 0.000 0.765 155 L CB -0.398 41.829 42.059 0.279 0.000 0.904 155 L HN 0.432 nan 8.230 nan 0.000 0.437 156 I N -6.159 114.527 120.570 0.193 0.000 4.018 156 I HA 0.019 4.183 4.170 -0.011 0.000 0.337 156 I C 2.035 178.241 176.117 0.147 0.000 1.327 156 I CA -0.103 61.277 61.300 0.133 0.000 1.100 156 I CB -0.136 37.792 38.000 -0.119 0.000 1.025 156 I HN -0.087 nan 8.210 nan 0.000 0.396 157 F N 3.421 123.387 119.950 0.028 0.000 2.126 157 F HA 0.019 4.540 4.527 -0.011 0.000 0.299 157 F C 2.279 178.090 175.800 0.018 0.000 1.096 157 F CA 1.727 59.739 58.000 0.020 0.000 1.255 157 F CB -0.667 38.357 39.000 0.041 0.000 0.997 157 F HN 0.173 nan 8.300 nan 0.000 0.479 158 G N -0.906 107.918 108.800 0.040 0.000 2.708 158 G HA2 -0.160 3.794 3.960 -0.011 0.000 0.210 158 G HA3 -0.160 3.794 3.960 -0.011 0.000 0.210 158 G C 0.700 175.534 174.900 -0.111 0.000 1.141 158 G CA 0.772 45.821 45.100 -0.084 0.000 0.788 158 G HN 0.510 nan 8.290 nan 0.000 0.531 159 E N -1.585 118.565 120.200 -0.083 0.000 3.303 159 E HA -0.160 4.184 4.350 -0.011 0.000 0.302 159 E C 0.130 176.663 176.600 -0.112 0.000 0.902 159 E CA 0.575 56.921 56.400 -0.091 0.000 1.042 159 E CB -1.994 27.637 29.700 -0.115 0.000 1.528 159 E HN 0.354 nan 8.360 nan 0.000 0.424 160 T N 0.390 114.859 114.554 -0.142 0.000 2.930 160 T HA 0.221 4.564 4.350 -0.011 0.000 0.306 160 T C 0.036 174.504 174.700 -0.387 0.000 1.045 160 T CA 0.456 62.368 62.100 -0.313 0.000 1.134 160 T CB 1.439 69.999 68.868 -0.514 0.000 0.961 160 T HN 0.152 nan 8.240 nan 0.000 0.545 161 S N 2.954 118.439 115.700 -0.358 0.000 2.488 161 S HA 0.417 4.881 4.470 -0.011 0.000 0.310 161 S C -1.000 173.460 174.600 -0.233 0.000 1.093 161 S CA -0.796 57.275 58.200 -0.215 0.000 1.129 161 S CB -0.353 62.775 63.200 -0.119 0.000 0.989 161 S HN 0.489 nan 8.310 nan 0.000 0.479 162 Y N 4.462 124.769 120.300 0.013 0.000 2.304 162 Y HA 0.408 4.951 4.550 -0.010 0.000 0.328 162 Y C 0.875 176.735 175.900 -0.066 0.000 1.123 162 Y CA -1.230 56.862 58.100 -0.014 0.000 1.218 162 Y CB 0.436 38.904 38.460 0.014 0.000 1.207 162 Y HN 0.544 nan 8.280 nan 0.000 0.495 163 I N 3.275 123.874 120.570 0.049 0.000 2.496 163 I HA 0.353 4.517 4.170 -0.011 0.000 0.285 163 I C -2.322 173.782 176.117 -0.022 0.000 1.080 163 I CA -2.152 59.136 61.300 -0.020 0.000 1.404 163 I CB 0.530 38.486 38.000 -0.073 0.000 1.403 163 I HN 0.331 nan 8.210 nan 0.000 0.539 164 P HA 0.140 nan 4.420 nan 0.000 0.272 164 P C -0.760 176.578 177.300 0.063 0.000 1.223 164 P CA -0.028 62.997 63.100 -0.125 0.000 0.784 164 P CB 0.443 32.084 31.700 -0.098 0.000 0.923 165 F N 1.037 121.003 119.950 0.026 0.000 2.543 165 F HA 0.148 4.669 4.527 -0.010 0.000 0.375 165 F C 1.907 177.577 175.800 -0.217 0.000 1.075 165 F CA -0.095 57.708 58.000 -0.329 0.000 1.225 165 F CB 0.385 39.113 39.000 -0.454 0.000 1.099 165 F HN 0.190 nan 8.300 nan 0.000 0.561 166 R N 2.663 123.063 120.500 -0.166 0.000 2.541 166 R HA 0.151 4.484 4.340 -0.011 0.000 0.263 166 R C -0.444 175.763 176.300 -0.155 0.000 1.112 166 R CA -0.576 55.453 56.100 -0.118 0.000 1.170 166 R CB 0.956 31.314 30.300 0.097 0.000 1.167 166 R HN 0.784 nan 8.270 nan 0.000 0.582 167 D N -0.440 119.893 120.400 -0.112 0.000 2.529 167 D HA 0.204 4.838 4.640 -0.011 0.000 0.273 167 D C -0.092 176.222 176.300 0.024 0.000 1.197 167 D CA -0.453 53.517 54.000 -0.049 0.000 1.070 167 D CB 0.909 41.685 40.800 -0.040 0.000 1.134 167 D HN 0.438 nan 8.370 nan 0.000 0.590 168 A N -0.752 122.089 122.820 0.034 0.000 2.308 168 A HA 0.534 4.848 4.320 -0.011 0.000 0.217 168 A C 1.155 178.788 177.584 0.082 0.000 1.216 168 A CA 0.382 52.476 52.037 0.095 0.000 0.864 168 A CB -0.832 18.182 19.000 0.022 0.000 0.902 168 A HN 0.731 nan 8.150 nan 0.000 0.499 169 A N -0.659 122.192 122.820 0.053 0.000 2.307 169 A HA 0.433 4.747 4.320 -0.011 0.000 0.271 169 A C -0.471 177.128 177.584 0.025 0.000 1.188 169 A CA 0.309 52.392 52.037 0.077 0.000 0.810 169 A CB -0.150 18.874 19.000 0.039 0.000 1.123 169 A HN 0.363 nan 8.150 nan 0.000 0.509 170 Y N -0.469 119.667 120.300 -0.274 0.000 2.331 170 Y HA 0.516 5.060 4.550 -0.011 0.000 0.338 170 Y C 0.993 176.838 175.900 -0.092 0.000 0.992 170 Y CA 0.188 58.030 58.100 -0.430 0.000 1.121 170 Y CB 0.944 39.107 38.460 -0.495 0.000 1.184 170 Y HN 1.446 nan 8.280 nan 0.000 0.469 171 G N 1.576 110.471 108.800 0.158 0.000 2.829 171 G HA2 -0.110 3.844 3.960 -0.011 0.000 0.628 171 G HA3 -0.110 3.844 3.960 -0.011 0.000 0.628 171 G C -0.262 174.711 174.900 0.122 0.000 1.412 171 G CA -0.750 44.447 45.100 0.160 0.000 0.864 171 G HN 1.404 nan 8.290 nan 0.000 0.544 172 S N -1.705 114.062 115.700 0.113 0.000 4.039 172 S HA 0.036 4.500 4.470 -0.011 0.000 0.484 172 S C 0.918 175.557 174.600 0.065 0.000 1.094 172 S CA 0.448 58.708 58.200 0.100 0.000 0.867 172 S CB -0.536 62.718 63.200 0.091 0.000 0.695 172 S HN 2.205 nan 8.310 nan 0.000 0.468 173 C N 4.263 123.585 119.300 0.036 0.000 2.534 173 C HA 0.503 4.957 4.460 -0.011 0.000 0.385 173 C C 1.610 176.564 174.990 -0.060 0.000 1.264 173 C CA -0.083 58.875 59.018 -0.099 0.000 2.342 173 C CB -0.253 27.256 27.740 -0.387 0.000 2.564 173 C HN 1.096 nan 8.230 nan 0.000 0.603 174 N N 1.351 120.024 118.700 -0.046 0.000 2.171 174 N HA 0.236 4.969 4.740 -0.011 0.000 0.212 174 N C -0.583 175.028 175.510 0.167 0.000 1.184 174 N CA -0.239 52.850 53.050 0.065 0.000 0.888 174 N CB 0.513 39.040 38.487 0.066 0.000 1.038 174 N HN 0.530 nan 8.380 nan 0.000 0.517 175 F N 0.832 120.672 119.950 -0.182 0.000 2.672 175 F HA 0.459 4.979 4.527 -0.011 0.000 0.311 175 F C -2.031 173.617 175.800 -0.253 0.000 1.113 175 F CA -1.043 56.903 58.000 -0.090 0.000 0.996 175 F CB 1.196 40.160 39.000 -0.059 0.000 1.286 175 F HN -0.156 nan 8.300 nan 0.000 0.441 176 Y N 5.462 125.335 120.300 -0.712 0.000 2.512 176 Y HA 0.672 5.216 4.550 -0.010 0.000 0.348 176 Y C -0.342 175.163 175.900 -0.659 0.000 0.990 176 Y CA -1.313 56.511 58.100 -0.460 0.000 1.033 176 Y CB 1.978 40.293 38.460 -0.241 0.000 1.259 176 Y HN 0.592 nan 8.280 nan 0.000 0.461 177 I N 0.201 120.678 120.570 -0.155 0.000 2.406 177 I HA 0.695 4.858 4.170 -0.011 0.000 0.290 177 I C -0.003 176.083 176.117 -0.052 0.000 0.999 177 I CA -0.655 60.581 61.300 -0.106 0.000 1.124 177 I CB 1.687 39.706 38.000 0.032 0.000 1.289 177 I HN 0.654 nan 8.210 nan 0.000 0.441 178 T N 2.739 117.221 114.554 -0.120 0.000 2.788 178 T HA 0.395 4.739 4.350 -0.011 0.000 0.280 178 T C 1.117 175.662 174.700 -0.259 0.000 0.984 178 T CA -0.670 61.313 62.100 -0.195 0.000 0.972 178 T CB 1.489 70.235 68.868 -0.203 0.000 1.039 178 T HN 0.700 nan 8.240 nan 0.000 0.530 179 L N 0.281 121.271 121.223 -0.387 0.000 2.046 179 L HA -0.003 4.330 4.340 -0.011 0.000 0.208 179 L C 2.603 178.911 176.870 -0.937 0.000 1.077 179 L CA 0.869 55.355 54.840 -0.590 0.000 0.747 179 L CB -0.708 41.063 42.059 -0.480 0.000 0.896 179 L HN 0.587 nan 8.230 nan 0.000 0.432 180 L N -0.136 120.590 121.223 -0.827 0.000 2.079 180 L HA -0.252 4.081 4.340 -0.011 0.000 0.210 180 L C 2.108 178.821 176.870 -0.261 0.000 1.081 180 L CA 1.868 56.354 54.840 -0.590 0.000 0.752 180 L CB -0.706 40.934 42.059 -0.700 0.000 0.896 180 L HN 0.250 nan 8.230 nan 0.000 0.433 181 D N -0.902 119.392 120.400 -0.177 0.000 2.117 181 D HA -0.198 4.436 4.640 -0.011 0.000 0.197 181 D C 2.223 178.553 176.300 0.050 0.000 0.987 181 D CA 1.848 55.859 54.000 0.019 0.000 0.829 181 D CB -0.372 40.439 40.800 0.020 0.000 0.961 181 D HN 0.469 nan 8.370 nan 0.000 0.460 182 C N 0.115 119.377 119.300 -0.063 0.000 2.432 182 C HA -0.027 4.426 4.460 -0.011 0.000 0.280 182 C C 2.620 177.713 174.990 0.171 0.000 1.353 182 C CA -0.060 59.002 59.018 0.073 0.000 1.766 182 C CB -1.474 26.332 27.740 0.111 0.000 1.924 182 C HN 0.286 nan 8.230 nan 0.000 0.509 183 F N -0.511 119.486 119.950 0.078 0.000 2.234 183 F HA -0.088 4.432 4.527 -0.011 0.000 0.296 183 F C 2.791 178.557 175.800 -0.056 0.000 1.089 183 F CA 0.728 58.709 58.000 -0.032 0.000 1.343 183 F CB -0.438 38.475 39.000 -0.146 0.000 1.040 183 F HN 0.341 nan 8.300 nan 0.000 0.498 184 H N 0.102 119.285 119.070 0.189 0.000 2.395 184 H HA -0.004 4.546 4.556 -0.011 0.000 0.299 184 H C 2.308 177.671 175.328 0.058 0.000 1.070 184 H CA 1.167 57.271 56.048 0.093 0.000 1.356 184 H CB -0.505 29.306 29.762 0.081 0.000 1.401 184 H HN 0.243 nan 8.280 nan 0.000 0.524 185 A N 0.521 123.487 122.820 0.244 0.000 1.883 185 A HA -0.128 4.185 4.320 -0.011 0.000 0.217 185 A C 2.839 180.487 177.584 0.106 0.000 1.186 185 A CA 1.757 53.918 52.037 0.207 0.000 0.624 185 A CB -0.933 18.261 19.000 0.323 0.000 0.822 185 A HN 0.221 nan 8.150 nan 0.000 0.444 186 V N 0.136 120.157 119.914 0.178 0.000 2.343 186 V HA -0.239 3.875 4.120 -0.011 0.000 0.247 186 V C 2.581 178.610 176.094 -0.108 0.000 1.051 186 V CA 2.489 64.841 62.300 0.087 0.000 1.036 186 V CB -0.595 31.332 31.823 0.173 0.000 0.654 186 V HN 0.645 nan 8.190 nan 0.000 0.451 187 K N 1.000 121.355 120.400 -0.075 0.000 1.991 187 K HA -0.199 4.115 4.320 -0.011 0.000 0.212 187 K C 2.096 178.507 176.600 -0.315 0.000 1.049 187 K CA 1.842 58.034 56.287 -0.158 0.000 0.932 187 K CB -0.458 32.002 32.500 -0.067 0.000 0.717 187 K HN 0.354 nan 8.250 nan 0.000 0.441 188 K N -0.207 119.978 120.400 -0.358 0.000 2.103 188 K HA -0.125 4.189 4.320 -0.011 0.000 0.207 188 K C 2.088 178.126 176.600 -0.938 0.000 1.048 188 K CA 1.318 57.168 56.287 -0.729 0.000 0.930 188 K CB -0.300 31.868 32.500 -0.555 0.000 0.716 188 K HN 0.291 nan 8.250 nan 0.000 0.444 189 A N 1.176 123.580 122.820 -0.694 0.000 1.978 189 A HA -0.185 4.128 4.320 -0.011 0.000 0.220 189 A C 2.081 179.320 177.584 -0.575 0.000 1.170 189 A CA 1.542 53.111 52.037 -0.781 0.000 0.636 189 A CB -0.438 17.935 19.000 -1.046 0.000 0.810 189 A HN 0.208 nan 8.150 nan 0.000 0.448 190 M N -1.456 117.864 119.600 -0.468 0.000 2.123 190 M HA -0.177 4.297 4.480 -0.011 0.000 0.263 190 M C 2.381 178.480 176.300 -0.334 0.000 1.069 190 M CA 1.624 56.717 55.300 -0.346 0.000 1.133 190 M CB -0.429 31.986 32.600 -0.308 0.000 1.356 190 M HN 0.430 nan 8.290 nan 0.000 0.415 191 Q N -0.605 118.928 119.800 -0.445 0.000 2.226 191 Q HA -0.133 4.201 4.340 -0.011 0.000 0.204 191 Q C 0.672 176.565 176.000 -0.180 0.000 0.975 191 Q CA 1.263 56.846 55.803 -0.367 0.000 0.866 191 Q CB 0.018 28.444 28.738 -0.519 0.000 0.915 191 Q HN 0.642 nan 8.270 nan 0.000 0.440 192 Y N -1.419 118.594 120.300 -0.478 0.000 2.658 192 Y HA 0.277 4.820 4.550 -0.011 0.000 0.276 192 Y C 1.252 176.857 175.900 -0.492 0.000 1.167 192 Y CA -0.437 57.288 58.100 -0.625 0.000 1.230 192 Y CB 0.827 38.502 38.460 -1.309 0.000 1.144 192 Y HN 0.155 nan 8.280 nan 0.000 0.529 193 G N 0.713 109.435 108.800 -0.130 0.000 2.212 193 G HA2 -0.351 3.603 3.960 -0.011 0.000 0.267 193 G HA3 -0.351 3.603 3.960 -0.011 0.000 0.267 193 G C 0.632 175.646 174.900 0.190 0.000 1.002 193 G CA 0.722 45.836 45.100 0.022 0.000 0.729 193 G HN 0.628 nan 8.290 nan 0.000 0.517 194 F N -0.996 118.898 119.950 -0.095 0.000 2.367 194 F HA 0.313 4.834 4.527 -0.010 0.000 0.298 194 F C 1.538 177.373 175.800 0.057 0.000 1.094 194 F CA 0.288 58.245 58.000 -0.071 0.000 1.409 194 F CB 0.282 39.000 39.000 -0.469 0.000 1.064 194 F HN 0.204 nan 8.300 nan 0.000 0.528 195 L N 0.867 122.158 121.223 0.114 0.000 2.381 195 L HA 0.416 4.750 4.340 -0.011 0.000 0.274 195 L C -0.955 175.938 176.870 0.038 0.000 0.988 195 L CA -0.517 54.397 54.840 0.123 0.000 0.824 195 L CB 1.519 43.544 42.059 -0.055 0.000 1.263 195 L HN -0.116 nan 8.230 nan 0.000 0.410 196 N N 4.800 123.604 118.700 0.173 0.000 2.701 196 N HA 0.177 4.911 4.740 -0.011 0.000 0.258 196 N C -0.041 175.694 175.510 0.374 0.000 1.262 196 N CA -0.342 52.803 53.050 0.159 0.000 0.780 196 N CB 0.619 39.192 38.487 0.143 0.000 1.380 196 N HN 0.662 nan 8.380 nan 0.000 0.548 197 F N 1.121 121.120 119.950 0.083 0.000 2.722 197 F HA -0.004 4.517 4.527 -0.011 0.000 0.298 197 F C 1.658 177.603 175.800 0.241 0.000 1.175 197 F CA 0.311 58.431 58.000 0.200 0.000 1.462 197 F CB 0.253 39.423 39.000 0.284 0.000 1.111 197 F HN 0.437 nan 8.300 nan 0.000 0.592 198 N N -0.312 118.577 118.700 0.316 0.000 2.250 198 N HA -0.130 4.604 4.740 -0.011 0.000 0.181 198 N C 1.920 177.539 175.510 0.181 0.000 1.017 198 N CA 1.280 54.459 53.050 0.215 0.000 0.866 198 N CB 0.019 38.583 38.487 0.129 0.000 0.985 198 N HN 0.146 nan 8.380 nan 0.000 0.429 199 S N -0.120 115.686 115.700 0.177 0.000 2.497 199 S HA 0.062 4.526 4.470 -0.011 0.000 0.218 199 S C 0.498 175.160 174.600 0.103 0.000 1.023 199 S CA -0.577 57.693 58.200 0.117 0.000 0.913 199 S CB -0.434 62.819 63.200 0.088 0.000 0.800 199 S HN 0.204 nan 8.310 nan 0.000 0.505 200 F N 4.087 124.035 119.950 -0.004 0.000 2.537 200 F HA 0.075 4.596 4.527 -0.009 0.000 0.402 200 F C 0.379 176.043 175.800 -0.226 0.000 1.005 200 F CA 0.122 58.045 58.000 -0.128 0.000 1.203 200 F CB -0.100 38.730 39.000 -0.284 0.000 0.955 200 F HN 0.326 nan 8.300 nan 0.000 0.547 201 N N 6.286 124.494 118.700 -0.819 0.000 2.501 201 N HA 0.223 4.957 4.740 -0.011 0.000 0.245 201 N C 0.672 175.719 175.510 -0.770 0.000 0.974 201 N CA -0.774 51.943 53.050 -0.556 0.000 0.941 201 N CB 0.747 39.080 38.487 -0.257 0.000 1.122 201 N HN 0.744 nan 8.380 nan 0.000 0.507 202 L N 3.845 124.765 121.223 -0.504 0.000 1.994 202 L HA -0.086 4.247 4.340 -0.011 0.000 0.208 202 L C 1.403 178.284 176.870 0.017 0.000 1.071 202 L CA 1.925 56.665 54.840 -0.167 0.000 0.745 202 L CB -0.344 41.798 42.059 0.139 0.000 0.892 202 L HN 0.638 nan 8.230 nan 0.000 0.431 203 D N -0.573 119.846 120.400 0.031 0.000 2.182 203 D HA -0.248 4.386 4.640 -0.011 0.000 0.201 203 D C 2.012 178.386 176.300 0.123 0.000 0.986 203 D CA 1.488 55.538 54.000 0.083 0.000 0.847 203 D CB 0.060 40.896 40.800 0.060 0.000 0.942 203 D HN 0.614 nan 8.370 nan 0.000 0.467 204 E N -0.576 119.678 120.200 0.091 0.000 2.072 204 E HA -0.181 4.162 4.350 -0.011 0.000 0.190 204 E C 2.093 178.855 176.600 0.270 0.000 0.982 204 E CA 0.345 56.870 56.400 0.208 0.000 0.803 204 E CB -0.095 29.682 29.700 0.129 0.000 0.755 204 E HN 0.298 nan 8.360 nan 0.000 0.453 205 Y N 1.650 121.950 120.300 0.000 0.000 2.114 205 Y HA -0.173 4.372 4.550 -0.009 0.000 0.284 205 Y C 1.854 177.835 175.900 0.136 0.000 1.143 205 Y CA 2.194 60.330 58.100 0.061 0.000 1.135 205 Y CB 0.034 38.479 38.460 -0.026 0.000 0.980 205 Y HN 0.052 nan 8.280 nan 0.000 0.499 206 E N -1.452 118.927 120.200 0.299 0.000 2.268 206 E HA -0.236 4.108 4.350 -0.011 0.000 0.195 206 E C 1.741 178.365 176.600 0.040 0.000 0.995 206 E CA 1.055 57.566 56.400 0.186 0.000 0.836 206 E CB -0.202 29.625 29.700 0.213 0.000 0.763 206 E HN 0.627 nan 8.360 nan 0.000 0.491 207 H N -0.454 118.603 119.070 -0.022 0.000 2.307 207 H HA -0.113 4.435 4.556 -0.013 0.000 0.303 207 H C 1.142 176.268 175.328 -0.337 0.000 1.073 207 H CA 1.617 57.554 56.048 -0.185 0.000 1.338 207 H CB -0.011 29.612 29.762 -0.233 0.000 1.389 207 H HN 0.132 nan 8.280 nan 0.000 0.503 208 Y N 0.832 121.048 120.300 -0.141 0.000 2.546 208 Y HA 0.006 4.548 4.550 -0.014 0.000 0.287 208 Y C 2.103 177.842 175.900 -0.267 0.000 1.158 208 Y CA 0.742 58.693 58.100 -0.248 0.000 1.307 208 Y CB -0.049 38.242 38.460 -0.282 0.000 1.036 208 Y HN 0.586 nan 8.280 nan 0.000 0.532 209 E N 0.582 120.675 120.200 -0.179 0.000 2.285 209 E HA -0.041 4.302 4.350 -0.011 0.000 0.194 209 E C 0.134 176.651 176.600 -0.138 0.000 0.997 209 E CA 0.207 56.494 56.400 -0.188 0.000 0.845 209 E CB -0.126 29.417 29.700 -0.262 0.000 0.782 209 E HN 0.215 nan 8.360 nan 0.000 0.491 210 K N 0.745 121.030 120.400 -0.192 0.000 2.382 210 K HA 0.186 4.499 4.320 -0.011 0.000 0.275 210 K C 0.871 177.361 176.600 -0.183 0.000 1.009 210 K CA 0.179 56.349 56.287 -0.195 0.000 0.970 210 K CB 1.074 33.410 32.500 -0.275 0.000 0.934 210 K HN 0.135 nan 8.250 nan 0.000 0.479 211 A N 3.273 126.023 122.820 -0.118 0.000 1.933 211 A HA -0.209 4.105 4.320 -0.011 0.000 0.218 211 A C 1.888 179.401 177.584 -0.118 0.000 1.175 211 A CA 1.746 53.759 52.037 -0.039 0.000 0.628 211 A CB -0.497 18.542 19.000 0.064 0.000 0.814 211 A HN 0.945 nan 8.150 nan 0.000 0.444 212 E N -0.817 119.117 120.200 -0.443 0.000 2.418 212 E HA -0.122 4.222 4.350 -0.011 0.000 0.197 212 E C 0.425 176.859 176.600 -0.277 0.000 1.026 212 E CA 1.022 56.978 56.400 -0.740 0.000 0.862 212 E CB -0.245 28.920 29.700 -0.892 0.000 0.799 212 E HN 0.512 nan 8.360 nan 0.000 0.518 213 N N -0.183 118.307 118.700 -0.350 0.000 2.187 213 N HA 0.125 4.859 4.740 -0.011 0.000 0.212 213 N C 0.770 176.000 175.510 -0.466 0.000 1.152 213 N CA 0.768 53.547 53.050 -0.451 0.000 0.872 213 N CB 1.635 39.622 38.487 -0.832 0.000 1.025 213 N HN 0.430 nan 8.380 nan 0.000 0.514 214 G N 1.309 109.789 108.800 -0.534 0.000 2.428 214 G HA2 -0.245 3.708 3.960 -0.011 0.000 0.199 214 G HA3 -0.245 3.708 3.960 -0.011 0.000 0.199 214 G C -0.184 174.703 174.900 -0.021 0.000 1.005 214 G CA -0.039 44.803 45.100 -0.430 0.000 0.671 214 G HN 0.332 nan 8.290 nan 0.000 0.485 215 D N -0.385 119.980 120.400 -0.059 0.000 3.133 215 D HA -0.055 4.579 4.640 -0.011 0.000 0.239 215 D C -0.016 176.311 176.300 0.045 0.000 1.136 215 D CA 1.502 55.498 54.000 -0.006 0.000 0.898 215 D CB -1.255 39.569 40.800 0.041 0.000 0.959 215 D HN 1.617 nan 8.370 nan 0.000 0.415 216 L N 0.198 121.422 121.223 0.002 0.000 2.393 216 L HA 0.778 5.111 4.340 -0.011 0.000 0.260 216 L C -1.380 175.423 176.870 -0.112 0.000 1.002 216 L CA -0.913 53.917 54.840 -0.017 0.000 0.818 216 L CB 2.076 44.110 42.059 -0.042 0.000 1.369 216 L HN 0.113 nan 8.230 nan 0.000 0.412 217 N N 2.377 121.009 118.700 -0.113 0.000 2.287 217 N HA 0.329 5.062 4.740 -0.011 0.000 0.289 217 N C -1.972 173.521 175.510 -0.028 0.000 1.066 217 N CA -0.273 52.737 53.050 -0.067 0.000 0.841 217 N CB 1.786 40.268 38.487 -0.008 0.000 1.599 217 N HN 0.608 nan 8.380 nan 0.000 0.476 218 W N 2.191 123.544 121.300 0.087 0.000 2.287 218 W HA 0.301 4.954 4.660 -0.011 0.000 0.313 218 W C 1.450 178.057 176.519 0.146 0.000 1.267 218 W CA -0.534 56.886 57.345 0.125 0.000 1.201 218 W CB 0.598 30.148 29.460 0.151 0.000 1.196 218 W HN 0.461 nan 8.180 nan 0.000 0.536 219 I N 2.506 123.278 120.570 0.337 0.000 2.499 219 I HA 0.098 4.261 4.170 -0.011 0.000 0.243 219 I C 0.781 177.098 176.117 0.333 0.000 1.085 219 I CA 0.633 62.066 61.300 0.221 0.000 1.422 219 I CB -0.734 37.331 38.000 0.109 0.000 1.165 219 I HN 0.179 nan 8.210 nan 0.000 0.440 220 I N 2.622 123.383 120.570 0.318 0.000 2.354 220 I HA 0.243 4.407 4.170 -0.011 0.000 0.286 220 I C -2.346 173.987 176.117 0.360 0.000 1.007 220 I CA -1.783 59.614 61.300 0.162 0.000 1.167 220 I CB 1.576 39.636 38.000 0.100 0.000 1.320 220 I HN -0.185 nan 8.210 nan 0.000 0.458 221 P HA -0.013 nan 4.420 nan 0.000 0.262 221 P C -0.255 177.091 177.300 0.077 0.000 1.182 221 P CA 0.622 63.796 63.100 0.123 0.000 0.761 221 P CB 0.308 32.073 31.700 0.108 0.000 0.795 222 D N 0.581 120.896 120.400 -0.142 0.000 2.946 222 D HA -0.201 4.433 4.640 -0.011 0.000 0.202 222 D C 1.010 177.411 176.300 0.169 0.000 1.068 222 D CA 1.306 55.290 54.000 -0.026 0.000 1.011 222 D CB -0.766 40.029 40.800 -0.008 0.000 1.105 222 D HN 0.393 nan 8.370 nan 0.000 0.425 223 R N -1.306 119.371 120.500 0.295 0.000 2.663 223 R HA 0.370 4.704 4.340 -0.011 0.000 0.199 223 R C -0.546 175.699 176.300 -0.093 0.000 0.870 223 R CA 0.632 56.805 56.100 0.123 0.000 1.040 223 R CB 0.771 31.201 30.300 0.217 0.000 1.524 223 R HN 0.028 nan 8.270 nan 0.000 0.643 224 F N 0.147 120.209 119.950 0.186 0.000 2.578 224 F HA 0.583 5.103 4.527 -0.010 0.000 0.311 224 F C -0.668 175.077 175.800 -0.091 0.000 1.094 224 F CA -0.788 57.217 58.000 0.009 0.000 0.923 224 F CB 2.174 41.181 39.000 0.011 0.000 1.230 224 F HN -0.237 nan 8.300 nan 0.000 0.450 225 I N 2.320 122.818 120.570 -0.119 0.000 2.582 225 I HA 0.697 4.860 4.170 -0.011 0.000 0.292 225 I C -0.991 175.098 176.117 -0.047 0.000 1.066 225 I CA -0.896 60.183 61.300 -0.369 0.000 1.053 225 I CB 2.133 39.607 38.000 -0.876 0.000 1.241 225 I HN 0.654 nan 8.210 nan 0.000 0.421 226 A N 6.607 129.430 122.820 0.004 0.000 2.331 226 A HA 0.912 5.226 4.320 -0.011 0.000 0.320 226 A C -1.017 176.669 177.584 0.170 0.000 1.138 226 A CA -0.365 51.730 52.037 0.097 0.000 0.790 226 A CB 0.808 19.822 19.000 0.023 0.000 1.206 226 A HN 0.665 nan 8.150 nan 0.000 0.470 227 F N 0.098 119.989 119.950 -0.097 0.000 2.685 227 F HA 0.670 5.190 4.527 -0.012 0.000 0.315 227 F C -0.417 175.330 175.800 -0.088 0.000 1.126 227 F CA -1.360 56.567 58.000 -0.122 0.000 0.950 227 F CB 0.616 39.478 39.000 -0.230 0.000 1.360 227 F HN 0.571 nan 8.300 nan 0.000 0.469 228 C N 2.621 121.857 119.300 -0.105 0.000 2.585 228 C HA 0.614 5.068 4.460 -0.011 0.000 0.406 228 C C 1.281 176.021 174.990 -0.417 0.000 1.312 228 C CA 0.222 59.134 59.018 -0.178 0.000 1.924 228 C CB -0.819 26.935 27.740 0.023 0.000 2.578 228 C HN 1.122 nan 8.230 nan 0.000 0.580 229 G N 7.552 116.067 108.800 -0.475 0.000 2.225 229 G HA2 0.338 4.291 3.960 -0.011 0.000 0.245 229 G HA3 0.338 4.291 3.960 -0.011 0.000 0.245 229 G C -2.613 171.982 174.900 -0.508 0.000 1.249 229 G CA -0.330 44.339 45.100 -0.718 0.000 0.919 229 G HN 0.699 nan 8.290 nan 0.000 0.486 230 P HA 0.206 nan 4.420 nan 0.000 0.277 230 P C -0.330 176.859 177.300 -0.185 0.000 1.240 230 P CA -0.278 62.711 63.100 -0.185 0.000 0.798 230 P CB 0.865 32.492 31.700 -0.121 0.000 0.979 231 H N -0.410 118.721 119.070 0.102 0.000 2.472 231 H HA 0.209 4.756 4.556 -0.014 0.000 0.338 231 H C 0.220 175.596 175.328 0.080 0.000 1.133 231 H CA -0.493 55.618 56.048 0.106 0.000 1.216 231 H CB 1.381 31.163 29.762 0.034 0.000 1.497 231 H HN 0.270 nan 8.280 nan 0.000 0.500 232 S N 3.661 119.505 115.700 0.240 0.000 2.507 232 S HA 0.072 4.535 4.470 -0.011 0.000 0.299 232 S C 0.358 175.001 174.600 0.072 0.000 1.214 232 S CA -0.021 58.264 58.200 0.143 0.000 1.137 232 S CB -0.601 62.675 63.200 0.127 0.000 1.009 232 S HN 0.741 nan 8.310 nan 0.000 0.512 233 R N 2.353 122.871 120.500 0.029 0.000 1.144 233 R HA -0.103 4.231 4.340 -0.011 0.000 0.425 233 R C -0.184 176.115 176.300 -0.001 0.000 1.320 233 R CA 0.356 56.454 56.100 -0.003 0.000 0.888 233 R CB -1.515 28.778 30.300 -0.012 0.000 2.911 233 R HN 0.896 nan 8.270 nan 0.000 0.510 234 A N 3.959 126.762 122.820 -0.028 0.000 2.275 234 A HA 0.410 4.724 4.320 -0.011 0.000 0.276 234 A C 0.811 178.352 177.584 -0.072 0.000 1.232 234 A CA 0.877 52.885 52.037 -0.048 0.000 0.814 234 A CB 0.303 19.249 19.000 -0.090 0.000 1.145 234 A HN 0.851 nan 8.150 nan 0.000 0.508 235 R N -1.009 119.431 120.500 -0.100 0.000 2.455 235 R HA 0.123 4.456 4.340 -0.011 0.000 0.256 235 R C -0.265 175.974 176.300 -0.102 0.000 0.804 235 R CA -0.078 55.959 56.100 -0.104 0.000 0.986 235 R CB -0.821 29.391 30.300 -0.147 0.000 1.350 235 R HN 0.634 nan 8.270 nan 0.000 0.632 236 L N 0.542 121.688 121.223 -0.127 0.000 2.549 236 L HA 0.012 4.345 4.340 -0.011 0.000 0.230 236 L C 0.593 177.403 176.870 -0.099 0.000 1.162 236 L CA 0.783 55.560 54.840 -0.106 0.000 0.834 236 L CB -0.119 41.872 42.059 -0.113 0.000 0.947 236 L HN 0.148 nan 8.230 nan 0.000 0.452 237 E N 1.758 121.909 120.200 -0.083 0.000 2.323 237 E HA 0.132 4.476 4.350 -0.011 0.000 0.313 237 E C 0.216 176.772 176.600 -0.074 0.000 1.236 237 E CA 0.069 56.428 56.400 -0.067 0.000 1.333 237 E CB -0.269 29.402 29.700 -0.049 0.000 1.138 237 E HN 0.297 nan 8.360 nan 0.000 0.492 238 S N -0.699 114.921 115.700 -0.134 0.000 3.760 238 S HA -0.151 4.312 4.470 -0.011 0.000 0.734 238 S C 1.167 175.725 174.600 -0.071 0.000 1.581 238 S CA 0.702 58.816 58.200 -0.142 0.000 1.575 238 S CB -0.808 62.343 63.200 -0.083 0.000 0.391 238 S HN 0.771 nan 8.310 nan 0.000 0.901 239 G N 0.198 108.936 108.800 -0.105 0.000 3.909 239 G HA2 -0.296 3.658 3.960 -0.011 0.000 0.218 239 G HA3 -0.296 3.658 3.960 -0.011 0.000 0.218 239 G C -0.193 174.545 174.900 -0.270 0.000 1.404 239 G CA 1.006 46.038 45.100 -0.114 0.000 0.905 239 G HN 1.414 nan 8.290 nan 0.000 0.589 240 Y N -0.916 119.285 120.300 -0.164 0.000 2.698 240 Y HA 0.840 5.384 4.550 -0.010 0.000 0.332 240 Y C 0.228 175.987 175.900 -0.236 0.000 1.119 240 Y CA -1.264 56.760 58.100 -0.127 0.000 1.109 240 Y CB 1.101 39.528 38.460 -0.056 0.000 1.308 240 Y HN 0.200 nan 8.280 nan 0.000 0.499 241 H N 0.877 120.057 119.070 0.184 0.000 2.386 241 H HA 0.283 4.830 4.556 -0.014 0.000 0.232 241 H C -1.098 174.272 175.328 0.070 0.000 1.416 241 H CA -0.404 55.680 56.048 0.061 0.000 1.285 241 H CB 0.451 30.271 29.762 0.096 0.000 1.625 241 H HN 0.617 nan 8.280 nan 0.000 0.521 242 Q N 1.047 120.921 119.800 0.124 0.000 2.286 242 Q HA 0.220 4.553 4.340 -0.011 0.000 0.257 242 Q C -0.450 175.545 176.000 -0.007 0.000 0.941 242 Q CA -0.216 55.703 55.803 0.194 0.000 0.912 242 Q CB 1.225 30.047 28.738 0.141 0.000 1.192 242 Q HN 0.469 nan 8.270 nan 0.000 0.410 243 H N -0.363 118.800 119.070 0.154 0.000 2.529 243 H HA 0.315 4.863 4.556 -0.013 0.000 0.348 243 H C -0.226 175.120 175.328 0.031 0.000 1.152 243 H CA -0.460 55.606 56.048 0.030 0.000 1.202 243 H CB 1.522 31.234 29.762 -0.084 0.000 1.562 243 H HN 0.662 nan 8.280 nan 0.000 0.515 244 S N 1.734 117.465 115.700 0.051 0.000 2.693 244 S HA 0.235 4.698 4.470 -0.011 0.000 0.276 244 S C -1.888 172.663 174.600 -0.082 0.000 1.192 244 S CA -1.403 56.779 58.200 -0.030 0.000 0.994 244 S CB 1.707 64.865 63.200 -0.069 0.000 1.012 244 S HN 0.397 nan 8.310 nan 0.000 0.550 245 P HA -0.016 nan 4.420 nan 0.000 0.222 245 P C 0.824 177.954 177.300 -0.283 0.000 1.147 245 P CA 0.929 63.739 63.100 -0.484 0.000 0.790 245 P CB 0.021 30.939 31.700 -1.303 0.000 0.780 246 E N -0.873 119.195 120.200 -0.221 0.000 2.077 246 E HA -0.161 4.183 4.350 -0.011 0.000 0.193 246 E C 1.973 178.483 176.600 -0.150 0.000 0.989 246 E CA 1.923 58.239 56.400 -0.139 0.000 0.800 246 E CB -1.519 28.122 29.700 -0.099 0.000 0.746 246 E HN 0.334 nan 8.360 nan 0.000 0.452 247 T N -1.834 112.569 114.554 -0.252 0.000 3.052 247 T HA -0.175 4.169 4.350 -0.011 0.000 0.270 247 T C 1.176 175.586 174.700 -0.483 0.000 1.147 247 T CA 1.020 62.916 62.100 -0.341 0.000 1.089 247 T CB -0.315 68.331 68.868 -0.371 0.000 0.875 247 T HN 0.166 nan 8.240 nan 0.000 0.541 248 Y N -0.002 120.127 120.300 -0.285 0.000 2.535 248 Y HA 0.467 5.015 4.550 -0.005 0.000 0.266 248 Y C 2.157 177.690 175.900 -0.610 0.000 1.088 248 Y CA -1.211 56.506 58.100 -0.638 0.000 1.285 248 Y CB -0.157 37.580 38.460 -1.206 0.000 1.166 248 Y HN 0.163 nan 8.280 nan 0.000 0.525 249 I N 0.399 120.900 120.570 -0.114 0.000 2.118 249 I HA -0.420 3.743 4.170 -0.011 0.000 0.241 249 I C 2.572 178.855 176.117 0.277 0.000 1.070 249 I CA 2.109 63.512 61.300 0.172 0.000 1.327 249 I CB -0.430 37.723 38.000 0.255 0.000 1.034 249 I HN 0.268 nan 8.210 nan 0.000 0.405 250 Q N 0.264 120.176 119.800 0.187 0.000 2.020 250 Q HA -0.285 4.049 4.340 -0.011 0.000 0.202 250 Q C 2.389 178.553 176.000 0.274 0.000 0.982 250 Q CA 1.990 57.916 55.803 0.205 0.000 0.838 250 Q CB -0.356 28.476 28.738 0.157 0.000 0.899 250 Q HN 0.505 nan 8.270 nan 0.000 0.423 251 Y N 0.104 120.531 120.300 0.212 0.000 2.097 251 Y HA -0.290 4.252 4.550 -0.014 0.000 0.282 251 Y C 1.760 177.976 175.900 0.527 0.000 1.152 251 Y CA 1.893 60.188 58.100 0.325 0.000 1.136 251 Y CB -0.435 38.129 38.460 0.173 0.000 0.975 251 Y HN 0.198 nan 8.280 nan 0.000 0.498 252 F N 0.720 120.783 119.950 0.187 0.000 2.120 252 F HA -0.245 4.281 4.527 -0.001 0.000 0.300 252 F C 2.245 178.187 175.800 0.236 0.000 1.095 252 F CA 1.655 59.728 58.000 0.122 0.000 1.249 252 F CB -0.992 37.983 39.000 -0.041 0.000 0.995 252 F HN 0.116 nan 8.300 nan 0.000 0.480 253 K N -0.388 120.300 120.400 0.480 0.000 2.103 253 K HA -0.086 4.227 4.320 -0.011 0.000 0.204 253 K C 1.554 178.205 176.600 0.086 0.000 1.052 253 K CA 1.052 57.496 56.287 0.260 0.000 0.945 253 K CB -0.251 32.359 32.500 0.183 0.000 0.722 253 K HN 0.182 nan 8.250 nan 0.000 0.443 254 N N 0.592 119.303 118.700 0.019 0.000 2.512 254 N HA -0.084 4.649 4.740 -0.011 0.000 0.183 254 N C 0.349 175.587 175.510 -0.453 0.000 1.073 254 N CA 0.878 53.809 53.050 -0.198 0.000 0.911 254 N CB 0.133 38.477 38.487 -0.239 0.000 0.964 254 N HN 0.326 nan 8.380 nan 0.000 0.447 255 H N 0.427 119.443 119.070 -0.090 0.000 2.505 255 H HA 0.202 4.750 4.556 -0.013 0.000 0.260 255 H C -0.164 175.201 175.328 0.061 0.000 1.168 255 H CA -0.415 55.601 56.048 -0.054 0.000 0.945 255 H CB 0.002 29.737 29.762 -0.043 0.000 1.800 255 H HN 0.002 nan 8.280 nan 0.000 0.586 256 N N 0.931 119.680 118.700 0.081 0.000 2.702 256 N HA -0.163 4.571 4.740 -0.011 0.000 0.255 256 N C -0.156 175.411 175.510 0.095 0.000 0.983 256 N CA 0.418 53.514 53.050 0.075 0.000 0.768 256 N CB -1.266 37.240 38.487 0.031 0.000 0.918 256 N HN 0.157 nan 8.380 nan 0.000 0.540 257 V N 0.756 120.752 119.914 0.135 0.000 2.455 257 V HA 0.209 4.323 4.120 -0.011 0.000 0.273 257 V C 1.661 177.897 176.094 0.237 0.000 1.045 257 V CA 0.592 62.907 62.300 0.026 0.000 0.976 257 V CB 1.384 33.024 31.823 -0.305 0.000 0.993 257 V HN 0.549 nan 8.190 nan 0.000 0.475 258 T N -0.157 114.461 114.554 0.107 0.000 3.040 258 T HA 0.225 4.568 4.350 -0.011 0.000 0.266 258 T C 0.485 175.280 174.700 0.157 0.000 1.005 258 T CA -0.011 62.183 62.100 0.156 0.000 0.906 258 T CB 0.363 69.257 68.868 0.043 0.000 1.082 258 T HN 0.571 nan 8.240 nan 0.000 0.531 259 T N 1.605 116.188 114.554 0.049 0.000 2.900 259 T HA 0.726 5.070 4.350 -0.011 0.000 0.303 259 T C -1.345 173.288 174.700 -0.111 0.000 1.142 259 T CA -0.646 61.464 62.100 0.017 0.000 1.007 259 T CB 2.036 70.874 68.868 -0.050 0.000 1.156 259 T HN 0.246 nan 8.240 nan 0.000 0.490 260 I N 2.063 122.591 120.570 -0.071 0.000 2.656 260 I HA 0.510 4.674 4.170 -0.011 0.000 0.292 260 I C -1.241 174.776 176.117 -0.165 0.000 1.144 260 I CA -0.874 60.317 61.300 -0.182 0.000 1.038 260 I CB 2.187 39.977 38.000 -0.349 0.000 1.244 260 I HN 0.463 nan 8.210 nan 0.000 0.420 261 I N 5.278 125.766 120.570 -0.137 0.000 2.447 261 I HA 0.451 4.614 4.170 -0.011 0.000 0.287 261 I C -0.346 175.605 176.117 -0.278 0.000 1.023 261 I CA -0.597 60.621 61.300 -0.135 0.000 1.083 261 I CB 2.085 40.100 38.000 0.025 0.000 1.245 261 I HN 0.499 nan 8.210 nan 0.000 0.434 262 R N 6.543 126.854 120.500 -0.315 0.000 2.265 262 R HA 0.526 4.859 4.340 -0.011 0.000 0.328 262 R C -0.193 175.997 176.300 -0.185 0.000 0.969 262 R CA -0.428 55.410 56.100 -0.438 0.000 0.832 262 R CB 0.955 31.180 30.300 -0.124 0.000 1.139 262 R HN 0.769 nan 8.270 nan 0.000 0.457 263 L N 2.275 123.348 121.223 -0.251 0.000 2.515 263 L HA 0.199 4.532 4.340 -0.011 0.000 0.223 263 L C 0.946 177.716 176.870 -0.167 0.000 1.079 263 L CA -0.266 54.464 54.840 -0.184 0.000 0.857 263 L CB -0.325 41.561 42.059 -0.288 0.000 1.050 263 L HN 0.602 nan 8.230 nan 0.000 0.476 264 N N 1.917 120.581 118.700 -0.061 0.000 2.285 264 N HA 0.030 4.764 4.740 -0.011 0.000 0.262 264 N C 0.181 175.911 175.510 0.367 0.000 1.299 264 N CA -0.179 52.941 53.050 0.117 0.000 0.930 264 N CB 0.549 39.100 38.487 0.106 0.000 1.157 264 N HN 0.107 nan 8.380 nan 0.000 0.532 265 K N -0.125 120.402 120.400 0.212 0.000 2.440 265 K HA 0.321 4.635 4.320 -0.011 0.000 0.252 265 K C -0.435 176.124 176.600 -0.069 0.000 1.044 265 K CA -0.462 55.758 56.287 -0.111 0.000 0.962 265 K CB 0.365 32.766 32.500 -0.165 0.000 1.269 265 K HN 0.381 nan 8.250 nan 0.000 0.505 266 R N 0.414 120.827 120.500 -0.146 0.000 2.196 266 R HA 0.193 4.526 4.340 -0.011 0.000 0.340 266 R C 0.250 176.496 176.300 -0.091 0.000 1.043 266 R CA -0.331 55.679 56.100 -0.150 0.000 0.883 266 R CB 0.708 30.903 30.300 -0.174 0.000 1.078 266 R HN 0.564 nan 8.270 nan 0.000 0.462 267 M N 2.512 122.080 119.600 -0.053 0.000 2.337 267 M HA 0.135 4.608 4.480 -0.011 0.000 0.256 267 M C -0.622 175.776 176.300 0.163 0.000 1.075 267 M CA 0.375 55.736 55.300 0.103 0.000 1.024 267 M CB 0.011 32.756 32.600 0.243 0.000 1.429 267 M HN 0.465 nan 8.290 nan 0.000 0.497 268 Y N -3.191 117.146 120.300 0.060 0.000 2.638 268 Y HA 0.650 5.196 4.550 -0.008 0.000 0.335 268 Y C -1.073 174.836 175.900 0.015 0.000 1.155 268 Y CA -1.959 56.157 58.100 0.027 0.000 1.046 268 Y CB 0.463 38.929 38.460 0.011 0.000 1.303 268 Y HN -0.118 nan 8.280 nan 0.000 0.460 269 D N 1.046 121.508 120.400 0.103 0.000 2.264 269 D HA 0.330 4.963 4.640 -0.011 0.000 0.250 269 D C 0.962 177.304 176.300 0.070 0.000 1.113 269 D CA 0.546 54.545 54.000 -0.002 0.000 0.871 269 D CB 2.197 43.005 40.800 0.013 0.000 1.167 269 D HN 0.928 nan 8.370 nan 0.000 0.447 270 A N 5.331 128.078 122.820 -0.122 0.000 2.032 270 A HA -0.217 4.096 4.320 -0.011 0.000 0.221 270 A C 2.002 179.584 177.584 -0.003 0.000 1.165 270 A CA 1.211 53.102 52.037 -0.244 0.000 0.645 270 A CB -0.247 18.468 19.000 -0.475 0.000 0.807 270 A HN 0.586 nan 8.150 nan 0.000 0.453 271 K N -0.106 120.305 120.400 0.018 0.000 2.074 271 K HA -0.191 4.123 4.320 -0.011 0.000 0.209 271 K C 1.958 178.606 176.600 0.079 0.000 1.048 271 K CA 1.806 58.122 56.287 0.049 0.000 0.926 271 K CB -0.388 32.127 32.500 0.026 0.000 0.713 271 K HN 0.594 nan 8.250 nan 0.000 0.444 272 R N -0.697 119.832 120.500 0.048 0.000 2.200 272 R HA -0.098 4.235 4.340 -0.011 0.000 0.234 272 R C 2.081 178.376 176.300 -0.009 0.000 1.127 272 R CA 1.095 57.173 56.100 -0.035 0.000 0.989 272 R CB -0.181 30.026 30.300 -0.155 0.000 0.869 272 R HN 0.114 nan 8.270 nan 0.000 0.459 273 F N -0.359 119.704 119.950 0.188 0.000 2.383 273 F HA -0.013 4.514 4.527 0.000 0.000 0.287 273 F C 2.660 178.674 175.800 0.357 0.000 1.069 273 F CA 1.224 59.407 58.000 0.305 0.000 1.402 273 F CB -0.740 38.468 39.000 0.346 0.000 1.116 273 F HN -0.002 nan 8.300 nan 0.000 0.549 274 T N -2.760 112.044 114.554 0.416 0.000 2.867 274 T HA -0.151 4.193 4.350 -0.011 0.000 0.268 274 T C 1.395 176.201 174.700 0.177 0.000 1.057 274 T CA 1.614 63.874 62.100 0.268 0.000 1.136 274 T CB -0.488 68.477 68.868 0.160 0.000 0.874 274 T HN -0.009 nan 8.240 nan 0.000 0.466 275 D N 1.892 122.384 120.400 0.154 0.000 2.350 275 D HA 0.203 4.836 4.640 -0.011 0.000 0.216 275 D C 1.719 178.071 176.300 0.086 0.000 0.968 275 D CA 0.849 54.905 54.000 0.093 0.000 0.894 275 D CB -0.264 40.577 40.800 0.069 0.000 0.909 275 D HN 0.639 nan 8.370 nan 0.000 0.520 276 A N -0.930 121.978 122.820 0.147 0.000 2.465 276 A HA 0.554 4.867 4.320 -0.011 0.000 0.255 276 A C 1.632 179.131 177.584 -0.142 0.000 1.274 276 A CA 0.497 52.581 52.037 0.078 0.000 0.920 276 A CB -0.061 19.098 19.000 0.264 0.000 1.033 276 A HN 0.154 nan 8.150 nan 0.000 0.516 277 G N -1.378 107.380 108.800 -0.070 0.000 2.176 277 G HA2 -0.250 3.704 3.960 -0.011 0.000 0.253 277 G HA3 -0.250 3.704 3.960 -0.011 0.000 0.253 277 G C -0.102 174.694 174.900 -0.173 0.000 0.979 277 G CA 0.131 45.138 45.100 -0.155 0.000 0.641 277 G HN 0.327 nan 8.290 nan 0.000 0.530 278 F N 1.470 121.504 119.950 0.141 0.000 2.396 278 F HA 0.528 5.045 4.527 -0.017 0.000 0.343 278 F C 0.649 176.518 175.800 0.114 0.000 1.104 278 F CA -1.105 56.972 58.000 0.129 0.000 1.161 278 F CB 1.100 40.208 39.000 0.179 0.000 1.146 278 F HN 0.011 nan 8.300 nan 0.000 0.522 279 D N 2.445 122.999 120.400 0.255 0.000 2.312 279 D HA 0.053 4.687 4.640 -0.011 0.000 0.252 279 D C -0.650 175.722 176.300 0.119 0.000 1.150 279 D CA 0.144 54.222 54.000 0.130 0.000 0.870 279 D CB 0.343 41.209 40.800 0.110 0.000 1.153 279 D HN 0.462 nan 8.370 nan 0.000 0.457 280 H N 3.674 122.679 119.070 -0.108 0.000 2.616 280 H HA 0.422 4.972 4.556 -0.010 0.000 0.353 280 H C -0.805 174.288 175.328 -0.390 0.000 1.170 280 H CA -0.365 55.639 56.048 -0.073 0.000 1.212 280 H CB 1.223 31.055 29.762 0.116 0.000 1.653 280 H HN 0.554 nan 8.280 nan 0.000 0.537 281 H N 1.958 120.915 119.070 -0.188 0.000 3.038 281 H HA 0.135 4.685 4.556 -0.010 0.000 0.362 281 H C -1.192 174.093 175.328 -0.071 0.000 1.167 281 H CA -0.688 55.348 56.048 -0.020 0.000 1.197 281 H CB 2.008 31.750 29.762 -0.034 0.000 1.840 281 H HN 0.565 nan 8.280 nan 0.000 0.540 282 D N 2.998 123.518 120.400 0.200 0.000 2.438 282 D HA 0.210 4.844 4.640 -0.011 0.000 0.257 282 D C 0.663 177.069 176.300 0.178 0.000 1.148 282 D CA -0.255 53.845 54.000 0.168 0.000 0.902 282 D CB 0.967 41.877 40.800 0.184 0.000 1.062 282 D HN 0.379 nan 8.370 nan 0.000 0.518 283 L N 2.101 123.424 121.223 0.166 0.000 2.728 283 L HA 0.242 4.576 4.340 -0.011 0.000 0.235 283 L C 0.764 177.770 176.870 0.227 0.000 1.197 283 L CA -0.588 54.363 54.840 0.185 0.000 0.992 283 L CB -0.302 41.869 42.059 0.186 0.000 1.263 283 L HN 0.283 nan 8.230 nan 0.000 0.484 284 F N 2.584 122.575 119.950 0.068 0.000 2.585 284 F HA -0.045 4.475 4.527 -0.011 0.000 0.358 284 F C -0.025 175.860 175.800 0.141 0.000 1.068 284 F CA 0.229 58.240 58.000 0.019 0.000 1.301 284 F CB 0.167 39.154 39.000 -0.021 0.000 0.964 284 F HN 0.052 nan 8.300 nan 0.000 0.608 285 F N 3.283 122.414 119.950 -1.366 0.000 2.654 285 F HA 0.639 5.160 4.527 -0.010 0.000 0.314 285 F C -0.728 174.360 175.800 -1.188 0.000 1.116 285 F CA -1.318 56.068 58.000 -1.023 0.000 1.017 285 F CB -0.047 38.663 39.000 -0.484 0.000 1.285 285 F HN 0.772 nan 8.300 nan 0.000 0.448 286 A N 2.628 125.071 122.820 -0.628 0.000 2.602 286 A HA 0.035 4.348 4.320 -0.011 0.000 0.257 286 A C 0.206 177.544 177.584 -0.410 0.000 0.973 286 A CA 1.043 52.869 52.037 -0.352 0.000 0.862 286 A CB -0.714 18.233 19.000 -0.088 0.000 0.855 286 A HN 1.015 nan 8.150 nan 0.000 0.492 287 D N 2.218 122.432 120.400 -0.311 0.000 2.493 287 D HA 0.354 4.988 4.640 -0.011 0.000 0.240 287 D C 1.429 177.611 176.300 -0.197 0.000 1.142 287 D CA 1.619 55.454 54.000 -0.275 0.000 0.872 287 D CB 0.163 40.878 40.800 -0.142 0.000 1.173 287 D HN 1.493 nan 8.370 nan 0.000 0.467 288 G N 2.519 111.199 108.800 -0.200 0.000 2.168 288 G HA2 -0.269 3.685 3.960 -0.011 0.000 0.257 288 G HA3 -0.269 3.685 3.960 -0.011 0.000 0.257 288 G C 0.370 175.216 174.900 -0.091 0.000 0.997 288 G CA 0.819 45.840 45.100 -0.132 0.000 0.708 288 G HN 1.015 nan 8.290 nan 0.000 0.520 289 S N -1.157 114.501 115.700 -0.070 0.000 2.786 289 S HA 0.875 5.339 4.470 -0.011 0.000 0.307 289 S C 0.160 174.765 174.600 0.008 0.000 1.121 289 S CA 0.423 58.605 58.200 -0.030 0.000 0.975 289 S CB 1.959 65.146 63.200 -0.021 0.000 1.220 289 S HN 1.375 nan 8.310 nan 0.000 0.550 290 T N -0.522 113.940 114.554 -0.154 0.000 2.934 290 T HA 0.695 5.039 4.350 -0.011 0.000 0.283 290 T C -2.900 171.319 174.700 -0.803 0.000 1.005 290 T CA -1.888 59.907 62.100 -0.508 0.000 1.041 290 T CB 0.968 69.501 68.868 -0.558 0.000 1.042 290 T HN 0.598 nan 8.240 nan 0.000 0.505 291 P HA 0.249 nan 4.420 nan 0.000 0.288 291 P C 0.359 177.208 177.300 -0.752 0.000 1.267 291 P CA -0.359 61.906 63.100 -1.393 0.000 0.815 291 P CB 0.928 31.676 31.700 -1.586 0.000 0.989 292 T N -0.923 113.364 114.554 -0.445 0.000 2.701 292 T HA 0.078 4.422 4.350 -0.011 0.000 0.303 292 T C 0.923 175.553 174.700 -0.116 0.000 1.030 292 T CA -0.100 61.880 62.100 -0.199 0.000 1.010 292 T CB 0.120 68.916 68.868 -0.121 0.000 1.007 292 T HN 0.260 nan 8.240 nan 0.000 0.532 293 D N 0.179 120.564 120.400 -0.024 0.000 2.277 293 D HA 0.070 4.704 4.640 -0.011 0.000 0.208 293 D C 2.257 178.560 176.300 0.004 0.000 0.962 293 D CA 1.147 55.156 54.000 0.015 0.000 0.865 293 D CB -0.543 40.270 40.800 0.023 0.000 0.939 293 D HN 0.699 nan 8.370 nan 0.000 0.510 294 A N 0.865 123.678 122.820 -0.011 0.000 1.873 294 A HA -0.106 4.208 4.320 -0.011 0.000 0.215 294 A C 2.307 179.895 177.584 0.007 0.000 1.186 294 A CA 0.729 52.770 52.037 0.005 0.000 0.616 294 A CB -0.610 18.394 19.000 0.005 0.000 0.823 294 A HN 0.147 nan 8.150 nan 0.000 0.442 295 I N -0.381 120.167 120.570 -0.037 0.000 2.226 295 I HA -0.214 3.950 4.170 -0.011 0.000 0.245 295 I C 2.345 178.467 176.117 0.007 0.000 1.100 295 I CA 1.109 62.385 61.300 -0.040 0.000 1.374 295 I CB -0.329 37.563 38.000 -0.179 0.000 1.057 295 I HN 0.148 nan 8.210 nan 0.000 0.413 296 V N 0.793 120.693 119.914 -0.024 0.000 2.295 296 V HA -0.286 3.827 4.120 -0.011 0.000 0.246 296 V C 2.411 178.592 176.094 0.146 0.000 1.049 296 V CA 1.812 64.150 62.300 0.062 0.000 1.024 296 V CB -0.677 31.188 31.823 0.069 0.000 0.648 296 V HN 0.373 nan 8.190 nan 0.000 0.447 297 K N -0.476 119.980 120.400 0.093 0.000 2.211 297 K HA -0.197 4.116 4.320 -0.011 0.000 0.203 297 K C 2.180 178.838 176.600 0.097 0.000 1.050 297 K CA 1.349 57.692 56.287 0.093 0.000 0.945 297 K CB -0.054 32.484 32.500 0.063 0.000 0.732 297 K HN 0.553 nan 8.250 nan 0.000 0.451 298 E N -0.052 120.204 120.200 0.094 0.000 2.112 298 E HA -0.125 4.218 4.350 -0.011 0.000 0.190 298 E C 1.739 178.383 176.600 0.074 0.000 0.979 298 E CA 0.386 56.830 56.400 0.072 0.000 0.814 298 E CB 0.009 29.751 29.700 0.070 0.000 0.762 298 E HN 0.191 nan 8.360 nan 0.000 0.460 299 F N 1.251 121.198 119.950 -0.004 0.000 2.084 299 F HA -0.149 4.371 4.527 -0.012 0.000 0.296 299 F C 1.846 177.674 175.800 0.048 0.000 1.111 299 F CA 1.309 59.310 58.000 0.001 0.000 1.224 299 F CB -0.204 38.808 39.000 0.020 0.000 0.991 299 F HN -0.032 nan 8.300 nan 0.000 0.471 300 L N 0.076 121.424 121.223 0.209 0.000 2.042 300 L HA -0.252 4.082 4.340 -0.011 0.000 0.210 300 L C 2.235 179.135 176.870 0.050 0.000 1.076 300 L CA 1.544 56.489 54.840 0.175 0.000 0.749 300 L CB -0.879 41.323 42.059 0.237 0.000 0.893 300 L HN 0.138 nan 8.230 nan 0.000 0.432 301 D N 0.294 120.714 120.400 0.034 0.000 2.087 301 D HA -0.188 4.446 4.640 -0.011 0.000 0.192 301 D C 2.211 178.470 176.300 -0.069 0.000 0.993 301 D CA 1.366 55.377 54.000 0.018 0.000 0.828 301 D CB -0.161 40.651 40.800 0.021 0.000 0.968 301 D HN 0.204 nan 8.370 nan 0.000 0.448 302 I N 0.450 120.909 120.570 -0.185 0.000 2.053 302 I HA -0.409 3.754 4.170 -0.011 0.000 0.236 302 I C 2.689 178.633 176.117 -0.288 0.000 1.038 302 I CA 1.148 62.263 61.300 -0.309 0.000 1.304 302 I CB -0.531 37.138 38.000 -0.553 0.000 1.023 302 I HN 0.139 nan 8.210 nan 0.000 0.395 303 C N 0.600 119.654 119.300 -0.410 0.000 2.375 303 C HA -0.230 4.224 4.460 -0.011 0.000 0.274 303 C C 2.664 177.540 174.990 -0.190 0.000 1.190 303 C CA 1.248 60.018 59.018 -0.413 0.000 1.775 303 C CB -1.354 26.075 27.740 -0.518 0.000 2.067 303 C HN 0.514 nan 8.230 nan 0.000 0.463 304 E N 0.302 120.477 120.200 -0.042 0.000 2.209 304 E HA -0.144 4.199 4.350 -0.011 0.000 0.196 304 E C 1.557 178.180 176.600 0.038 0.000 0.993 304 E CA 0.936 57.366 56.400 0.050 0.000 0.819 304 E CB -0.100 29.691 29.700 0.151 0.000 0.745 304 E HN 0.665 nan 8.360 nan 0.000 0.477 305 N N -0.206 118.488 118.700 -0.011 0.000 2.220 305 N HA 0.106 4.840 4.740 -0.011 0.000 0.195 305 N C -0.104 175.387 175.510 -0.032 0.000 1.123 305 N CA 0.114 53.161 53.050 -0.004 0.000 0.874 305 N CB 0.624 39.116 38.487 0.009 0.000 0.995 305 N HN -0.016 nan 8.380 nan 0.000 0.498 306 A N 1.090 123.859 122.820 -0.085 0.000 2.520 306 A HA 0.023 4.337 4.320 -0.011 0.000 0.235 306 A C 0.928 178.474 177.584 -0.063 0.000 1.065 306 A CA 0.192 52.175 52.037 -0.090 0.000 0.764 306 A CB 0.309 19.199 19.000 -0.183 0.000 1.002 306 A HN 0.073 nan 8.150 nan 0.000 0.502 307 E N 0.178 120.355 120.200 -0.038 0.000 2.394 307 E HA 0.401 4.744 4.350 -0.011 0.000 0.191 307 E C 0.610 177.194 176.600 -0.028 0.000 1.044 307 E CA 0.890 57.276 56.400 -0.024 0.000 0.939 307 E CB -0.112 29.583 29.700 -0.008 0.000 1.089 307 E HN 0.943 nan 8.360 nan 0.000 0.456 308 G N -0.862 107.906 108.800 -0.054 0.000 2.512 308 G HA2 0.501 4.455 3.960 -0.011 0.000 0.186 308 G HA3 0.501 4.455 3.960 -0.011 0.000 0.186 308 G C -0.983 173.860 174.900 -0.096 0.000 1.189 308 G CA -0.275 44.799 45.100 -0.044 0.000 0.994 308 G HN 0.175 nan 8.290 nan 0.000 0.506 309 A N -0.661 122.119 122.820 -0.067 0.000 2.332 309 A HA 0.714 5.028 4.320 -0.011 0.000 0.258 309 A C -0.593 176.813 177.584 -0.295 0.000 1.087 309 A CA 0.133 52.094 52.037 -0.127 0.000 0.802 309 A CB 0.181 19.226 19.000 0.075 0.000 1.042 309 A HN 0.702 nan 8.150 nan 0.000 0.489 310 I N 0.293 120.563 120.570 -0.501 0.000 2.569 310 I HA 0.570 4.734 4.170 -0.011 0.000 0.296 310 I C 0.345 176.161 176.117 -0.501 0.000 1.028 310 I CA -0.066 60.911 61.300 -0.537 0.000 1.082 310 I CB 2.128 39.672 38.000 -0.760 0.000 1.264 310 I HN 0.664 nan 8.210 nan 0.000 0.429 311 A N 5.649 128.195 122.820 -0.456 0.000 2.303 311 A HA 0.874 5.188 4.320 -0.011 0.000 0.320 311 A C -0.826 176.771 177.584 0.021 0.000 1.192 311 A CA -0.558 51.244 52.037 -0.392 0.000 0.821 311 A CB 0.945 19.381 19.000 -0.940 0.000 1.188 311 A HN 0.453 nan 8.150 nan 0.000 0.492 312 V N 3.099 123.127 119.914 0.190 0.000 2.715 312 V HA 0.736 4.850 4.120 -0.011 0.000 0.310 312 V C -0.429 175.664 176.094 -0.002 0.000 1.054 312 V CA -0.462 61.921 62.300 0.138 0.000 0.928 312 V CB 1.777 33.725 31.823 0.208 0.000 1.007 312 V HN 1.242 nan 8.190 nan 0.000 0.437 313 H N 1.498 120.412 119.070 -0.260 0.000 3.079 313 H HA 0.783 5.334 4.556 -0.009 0.000 0.356 313 H C -0.513 174.622 175.328 -0.322 0.000 1.221 313 H CA -0.444 55.268 56.048 -0.561 0.000 1.185 313 H CB 1.110 30.031 29.762 -1.401 0.000 1.882 313 H HN 0.871 nan 8.280 nan 0.000 0.543 314 C N 1.861 121.091 119.300 -0.116 0.000 3.959 314 C HA 0.567 5.020 4.460 -0.011 0.000 0.311 314 C C 1.706 176.714 174.990 0.031 0.000 3.901 314 C CA -0.193 58.768 59.018 -0.095 0.000 1.701 314 C CB 0.688 28.296 27.740 -0.220 0.000 4.451 314 C HN 1.061 nan 8.230 nan 0.000 0.532 315 K N 0.656 121.033 120.400 -0.037 0.000 2.007 315 K HA 0.089 4.403 4.320 -0.011 0.000 0.206 315 K C 1.808 178.383 176.600 -0.041 0.000 1.047 315 K CA 1.816 58.095 56.287 -0.014 0.000 0.937 315 K CB -0.464 32.037 32.500 0.001 0.000 0.718 315 K HN 0.751 nan 8.250 nan 0.000 0.438 316 A N -0.393 122.391 122.820 -0.060 0.000 2.288 316 A HA 0.282 4.595 4.320 -0.011 0.000 0.216 316 A C 1.086 178.618 177.584 -0.087 0.000 1.199 316 A CA 0.652 52.659 52.037 -0.050 0.000 0.891 316 A CB 0.308 19.281 19.000 -0.045 0.000 0.923 316 A HN 0.523 nan 8.150 nan 0.000 0.500 317 G N -0.690 108.035 108.800 -0.125 0.000 2.198 317 G HA2 -0.237 3.717 3.960 -0.011 0.000 0.257 317 G HA3 -0.237 3.717 3.960 -0.011 0.000 0.257 317 G C 0.516 175.344 174.900 -0.119 0.000 1.042 317 G CA 0.803 45.821 45.100 -0.136 0.000 0.791 317 G HN 0.445 nan 8.290 nan 0.000 0.502 318 L N -1.552 119.583 121.223 -0.146 0.000 2.738 318 L HA 0.367 4.701 4.340 -0.011 0.000 0.175 318 L C 2.799 179.573 176.870 -0.159 0.000 1.125 318 L CA 0.840 55.577 54.840 -0.171 0.000 0.857 318 L CB -0.883 41.013 42.059 -0.271 0.000 1.300 318 L HN 0.248 nan 8.230 nan 0.000 0.499 319 G N 0.310 109.009 108.800 -0.167 0.000 2.679 319 G HA2 -0.160 3.794 3.960 -0.011 0.000 0.214 319 G HA3 -0.160 3.794 3.960 -0.011 0.000 0.214 319 G C 1.519 176.343 174.900 -0.127 0.000 1.315 319 G CA 0.453 45.466 45.100 -0.145 0.000 0.836 319 G HN 0.097 nan 8.290 nan 0.000 0.580 320 R N -0.351 120.044 120.500 -0.175 0.000 2.091 320 R HA -0.060 4.273 4.340 -0.011 0.000 0.238 320 R C 2.919 179.159 176.300 -0.099 0.000 1.136 320 R CA 1.843 57.858 56.100 -0.142 0.000 0.959 320 R CB -0.809 29.147 30.300 -0.573 0.000 0.856 320 R HN 0.334 nan 8.270 nan 0.000 0.437 321 T N -0.204 114.259 114.554 -0.152 0.000 2.652 321 T HA -0.143 4.200 4.350 -0.011 0.000 0.267 321 T C 1.908 176.534 174.700 -0.124 0.000 1.039 321 T CA 1.621 63.642 62.100 -0.131 0.000 1.153 321 T CB -0.622 68.172 68.868 -0.123 0.000 0.863 321 T HN 0.564 nan 8.240 nan 0.000 0.428 322 G N 0.686 109.420 108.800 -0.110 0.000 2.432 322 G HA2 -0.200 3.754 3.960 -0.011 0.000 0.219 322 G HA3 -0.200 3.754 3.960 -0.011 0.000 0.219 322 G C 1.704 176.542 174.900 -0.104 0.000 1.135 322 G CA 1.410 46.452 45.100 -0.098 0.000 0.767 322 G HN 0.451 nan 8.290 nan 0.000 0.550 323 T N 1.190 115.683 114.554 -0.103 0.000 2.708 323 T HA -0.029 4.315 4.350 -0.011 0.000 0.266 323 T C 2.387 176.989 174.700 -0.162 0.000 1.037 323 T CA 0.868 62.915 62.100 -0.089 0.000 1.146 323 T CB -0.170 68.657 68.868 -0.068 0.000 0.865 323 T HN 0.154 nan 8.240 nan 0.000 0.435 324 L N 0.161 121.185 121.223 -0.332 0.000 2.109 324 L HA 0.066 4.400 4.340 -0.011 0.000 0.207 324 L C 2.429 178.950 176.870 -0.583 0.000 1.086 324 L CA 0.933 55.348 54.840 -0.708 0.000 0.760 324 L CB -0.459 40.787 42.059 -1.354 0.000 0.910 324 L HN 0.267 nan 8.230 nan 0.000 0.437 325 I N -0.013 120.347 120.570 -0.351 0.000 2.286 325 I HA -0.286 3.878 4.170 -0.011 0.000 0.248 325 I C 2.801 178.864 176.117 -0.090 0.000 1.115 325 I CA 1.084 62.235 61.300 -0.248 0.000 1.392 325 I CB -0.488 37.317 38.000 -0.326 0.000 1.065 325 I HN 0.209 nan 8.210 nan 0.000 0.418 326 A N 0.203 122.989 122.820 -0.056 0.000 1.908 326 A HA -0.248 4.065 4.320 -0.011 0.000 0.218 326 A C 2.488 180.115 177.584 0.071 0.000 1.181 326 A CA 1.920 53.975 52.037 0.030 0.000 0.627 326 A CB -1.236 17.768 19.000 0.007 0.000 0.818 326 A HN 0.533 nan 8.150 nan 0.000 0.445 327 C N -2.300 117.026 119.300 0.044 0.000 2.413 327 C HA -0.147 4.307 4.460 -0.011 0.000 0.276 327 C C 2.505 177.602 174.990 0.178 0.000 1.236 327 C CA 1.108 60.172 59.018 0.076 0.000 1.735 327 C CB -1.607 26.174 27.740 0.068 0.000 2.031 327 C HN 0.735 nan 8.230 nan 0.000 0.474 328 Y N 1.534 121.937 120.300 0.172 0.000 2.165 328 Y HA -0.181 4.364 4.550 -0.009 0.000 0.286 328 Y C 2.158 178.221 175.900 0.272 0.000 1.155 328 Y CA 1.695 59.961 58.100 0.275 0.000 1.164 328 Y CB -0.386 38.249 38.460 0.290 0.000 0.978 328 Y HN 0.314 nan 8.280 nan 0.000 0.513 329 I N -0.439 120.317 120.570 0.309 0.000 2.252 329 I HA -0.345 3.818 4.170 -0.011 0.000 0.245 329 I C 2.420 178.719 176.117 0.304 0.000 1.102 329 I CA 1.558 63.097 61.300 0.398 0.000 1.385 329 I CB -0.409 37.828 38.000 0.395 0.000 1.064 329 I HN 0.281 nan 8.210 nan 0.000 0.414 330 M N 0.289 120.013 119.600 0.206 0.000 2.159 330 M HA -0.224 4.250 4.480 -0.011 0.000 0.263 330 M C 2.385 178.807 176.300 0.202 0.000 1.063 330 M CA 1.695 57.129 55.300 0.224 0.000 1.110 330 M CB -0.411 32.224 32.600 0.059 0.000 1.374 330 M HN 0.159 nan 8.290 nan 0.000 0.411 331 K N -0.392 119.998 120.400 -0.016 0.000 2.031 331 K HA -0.136 4.177 4.320 -0.011 0.000 0.205 331 K C 1.792 178.070 176.600 -0.537 0.000 1.049 331 K CA 1.138 57.273 56.287 -0.253 0.000 0.939 331 K CB 0.076 32.330 32.500 -0.410 0.000 0.717 331 K HN 0.410 nan 8.250 nan 0.000 0.438 332 H N -1.761 117.052 119.070 -0.428 0.000 2.547 332 H HA 0.010 4.560 4.556 -0.010 0.000 0.272 332 H C 0.717 175.591 175.328 -0.758 0.000 0.971 332 H CA 0.820 56.452 56.048 -0.694 0.000 1.245 332 H CB 0.455 29.572 29.762 -1.075 0.000 1.440 332 H HN 0.248 nan 8.280 nan 0.000 0.540 333 Y N -0.084 120.189 120.300 -0.044 0.000 2.481 333 Y HA 0.242 4.786 4.550 -0.011 0.000 0.247 333 Y C 1.199 177.107 175.900 0.013 0.000 1.151 333 Y CA -0.335 57.729 58.100 -0.061 0.000 1.238 333 Y CB 0.511 39.045 38.460 0.123 0.000 1.179 333 Y HN -0.094 nan 8.280 nan 0.000 0.524 334 R N 0.420 120.964 120.500 0.074 0.000 3.610 334 R HA -0.230 4.104 4.340 -0.011 0.000 0.274 334 R C -0.567 175.913 176.300 0.301 0.000 1.123 334 R CA 0.330 56.386 56.100 -0.072 0.000 0.747 334 R CB -1.518 28.471 30.300 -0.518 0.000 1.149 334 R HN 0.335 nan 8.270 nan 0.000 0.471 335 M N -0.150 119.762 119.600 0.520 0.000 2.247 335 M HA 0.137 4.611 4.480 -0.011 0.000 0.326 335 M C 1.282 177.921 176.300 0.565 0.000 1.134 335 M CA 0.133 55.723 55.300 0.483 0.000 1.136 335 M CB 1.045 33.871 32.600 0.376 0.000 1.454 335 M HN 0.206 nan 8.290 nan 0.000 0.467 336 T N -0.998 113.791 114.554 0.391 0.000 2.882 336 T HA 0.444 4.787 4.350 -0.011 0.000 0.287 336 T C 1.083 175.815 174.700 0.053 0.000 1.014 336 T CA -0.380 61.798 62.100 0.131 0.000 1.049 336 T CB 1.181 70.119 68.868 0.116 0.000 1.001 336 T HN 0.695 nan 8.240 nan 0.000 0.525 337 A N 1.712 124.477 122.820 -0.092 0.000 1.917 337 A HA 0.055 4.369 4.320 -0.011 0.000 0.219 337 A C 2.615 180.233 177.584 0.057 0.000 1.182 337 A CA 2.133 54.118 52.037 -0.086 0.000 0.633 337 A CB -1.530 17.325 19.000 -0.242 0.000 0.819 337 A HN 1.295 nan 8.150 nan 0.000 0.448 338 A N -0.662 122.260 122.820 0.170 0.000 1.968 338 A HA -0.064 4.249 4.320 -0.011 0.000 0.217 338 A C 1.903 179.618 177.584 0.217 0.000 1.169 338 A CA 1.390 53.607 52.037 0.300 0.000 0.638 338 A CB -0.379 18.825 19.000 0.340 0.000 0.812 338 A HN 0.641 nan 8.150 nan 0.000 0.446 339 E N -0.719 119.600 120.200 0.199 0.000 2.072 339 E HA -0.102 4.241 4.350 -0.011 0.000 0.190 339 E C 1.984 178.739 176.600 0.258 0.000 0.982 339 E CA 1.528 58.062 56.400 0.223 0.000 0.803 339 E CB -0.235 29.597 29.700 0.219 0.000 0.755 339 E HN 0.561 nan 8.360 nan 0.000 0.453 340 T N 1.440 116.135 114.554 0.236 0.000 2.737 340 T HA -0.074 4.270 4.350 -0.011 0.000 0.265 340 T C 1.987 176.823 174.700 0.227 0.000 1.038 340 T CA 0.761 63.017 62.100 0.260 0.000 1.144 340 T CB -0.151 68.837 68.868 0.201 0.000 0.866 340 T HN 0.094 nan 8.240 nan 0.000 0.434 341 I N 1.392 122.058 120.570 0.159 0.000 2.361 341 I HA -0.179 3.984 4.170 -0.011 0.000 0.251 341 I C 2.815 178.997 176.117 0.108 0.000 1.133 341 I CA 0.930 62.299 61.300 0.115 0.000 1.413 341 I CB -0.409 37.666 38.000 0.125 0.000 1.073 341 I HN 0.204 nan 8.210 nan 0.000 0.424 342 A N 0.580 123.493 122.820 0.154 0.000 1.897 342 A HA -0.235 4.079 4.320 -0.011 0.000 0.215 342 A C 2.262 179.942 177.584 0.159 0.000 1.181 342 A CA 0.987 53.092 52.037 0.113 0.000 0.620 342 A CB -1.037 18.050 19.000 0.145 0.000 0.821 342 A HN 0.711 nan 8.150 nan 0.000 0.443 343 W N 0.812 122.167 121.300 0.092 0.000 2.338 343 W HA -0.186 4.468 4.660 -0.010 0.000 0.304 343 W C 1.688 178.265 176.519 0.095 0.000 1.212 343 W CA 2.040 59.456 57.345 0.118 0.000 1.264 343 W CB -0.122 29.431 29.460 0.155 0.000 1.142 343 W HN 0.198 nan 8.180 nan 0.000 0.512 344 V N 1.791 121.653 119.914 -0.086 0.000 2.261 344 V HA -0.310 3.804 4.120 -0.011 0.000 0.246 344 V C 2.523 178.505 176.094 -0.187 0.000 1.047 344 V CA 2.326 64.515 62.300 -0.185 0.000 1.015 344 V CB -0.870 30.930 31.823 -0.039 0.000 0.642 344 V HN 0.154 nan 8.190 nan 0.000 0.446 345 R N -0.460 119.971 120.500 -0.115 0.000 2.152 345 R HA -0.034 4.300 4.340 -0.011 0.000 0.232 345 R C 2.151 178.381 176.300 -0.116 0.000 1.117 345 R CA 1.280 57.322 56.100 -0.097 0.000 0.981 345 R CB -0.363 29.872 30.300 -0.108 0.000 0.870 345 R HN 0.476 nan 8.270 nan 0.000 0.451 346 I N -0.220 120.239 120.570 -0.185 0.000 2.353 346 I HA -0.289 3.875 4.170 -0.011 0.000 0.248 346 I C 2.176 178.194 176.117 -0.166 0.000 1.119 346 I CA 0.881 62.088 61.300 -0.155 0.000 1.417 346 I CB -0.240 37.693 38.000 -0.112 0.000 1.078 346 I HN 0.231 nan 8.210 nan 0.000 0.421 347 C N -0.285 118.807 119.300 -0.347 0.000 2.476 347 C HA -0.031 4.423 4.460 -0.011 0.000 0.278 347 C C 1.695 176.733 174.990 0.080 0.000 1.274 347 C CA 0.208 59.129 59.018 -0.162 0.000 1.713 347 C CB -0.778 26.749 27.740 -0.354 0.000 2.039 347 C HN 0.364 nan 8.230 nan 0.000 0.484 348 R N 0.671 121.167 120.500 -0.006 0.000 2.487 348 R HA 0.272 4.605 4.340 -0.011 0.000 0.288 348 R C -3.023 173.304 176.300 0.046 0.000 1.394 348 R CA -1.382 54.741 56.100 0.039 0.000 1.155 348 R CB 0.889 31.189 30.300 -0.000 0.000 1.156 348 R HN 0.112 nan 8.270 nan 0.000 0.553 349 P HA 0.046 nan 4.420 nan 0.000 0.262 349 P C 0.396 177.824 177.300 0.214 0.000 1.182 349 P CA 1.222 64.442 63.100 0.200 0.000 0.761 349 P CB 0.978 32.851 31.700 0.287 0.000 0.795 350 G N 1.447 110.300 108.800 0.089 0.000 2.179 350 G HA2 -0.199 3.754 3.960 -0.011 0.000 0.220 350 G HA3 -0.199 3.754 3.960 -0.011 0.000 0.220 350 G C 0.324 175.083 174.900 -0.236 0.000 0.990 350 G CA -0.206 44.782 45.100 -0.186 0.000 0.646 350 G HN 0.547 nan 8.290 nan 0.000 0.517 351 S N 0.078 115.698 115.700 -0.134 0.000 2.585 351 S HA 0.555 5.019 4.470 -0.011 0.000 0.273 351 S C 0.676 175.221 174.600 -0.092 0.000 1.339 351 S CA 0.277 58.404 58.200 -0.122 0.000 1.028 351 S CB 1.796 64.943 63.200 -0.089 0.000 0.906 351 S HN 1.616 nan 8.310 nan 0.000 0.528 352 V N 2.005 121.865 119.914 -0.090 0.000 3.550 352 V HA -0.202 3.912 4.120 -0.011 0.000 0.505 352 V C -0.543 175.513 176.094 -0.064 0.000 0.682 352 V CA 0.492 62.753 62.300 -0.065 0.000 2.053 352 V CB -1.543 30.257 31.823 -0.039 0.000 2.480 352 V HN 0.769 nan 8.190 nan 0.000 0.509 353 I N 3.321 123.853 120.570 -0.063 0.000 2.769 353 I HA 0.711 4.875 4.170 -0.011 0.000 0.298 353 I C 1.216 177.310 176.117 -0.039 0.000 1.128 353 I CA -0.023 61.245 61.300 -0.053 0.000 1.031 353 I CB 2.111 40.067 38.000 -0.073 0.000 1.235 353 I HN 1.085 nan 8.210 nan 0.000 0.423 354 G N 5.770 114.556 108.800 -0.023 0.000 2.698 354 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.346 354 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.346 354 G C -1.536 173.354 174.900 -0.017 0.000 1.287 354 G CA 0.786 45.877 45.100 -0.015 0.000 0.990 354 G HN 0.518 nan 8.290 nan 0.000 0.545 355 P HA -0.098 nan 4.420 nan 0.000 0.217 355 P C 1.907 179.206 177.300 -0.003 0.000 1.148 355 P CA 2.116 65.209 63.100 -0.012 0.000 0.834 355 P CB -0.193 31.494 31.700 -0.021 0.000 0.783 356 Q N -0.727 119.061 119.800 -0.020 0.000 2.197 356 Q HA -0.236 4.098 4.340 -0.011 0.000 0.207 356 Q C 2.326 178.328 176.000 0.004 0.000 0.984 356 Q CA 1.469 57.271 55.803 -0.002 0.000 0.869 356 Q CB -0.461 28.256 28.738 -0.035 0.000 0.906 356 Q HN 0.454 nan 8.270 nan 0.000 0.426 357 Q N -0.033 119.730 119.800 -0.062 0.000 2.079 357 Q HA -0.186 4.148 4.340 -0.011 0.000 0.200 357 Q C 2.080 177.898 176.000 -0.304 0.000 0.974 357 Q CA 1.180 56.868 55.803 -0.192 0.000 0.840 357 Q CB 0.021 28.686 28.738 -0.122 0.000 0.898 357 Q HN 0.482 nan 8.270 nan 0.000 0.430 358 Q N -0.323 119.381 119.800 -0.161 0.000 2.170 358 Q HA -0.166 4.167 4.340 -0.011 0.000 0.203 358 Q C 1.837 177.753 176.000 -0.139 0.000 0.976 358 Q CA 1.017 56.727 55.803 -0.154 0.000 0.858 358 Q CB -0.171 28.536 28.738 -0.052 0.000 0.907 358 Q HN 0.291 nan 8.270 nan 0.000 0.433 359 F N 1.553 121.388 119.950 -0.192 0.000 2.069 359 F HA -0.223 4.298 4.527 -0.010 0.000 0.298 359 F C 1.806 177.481 175.800 -0.208 0.000 1.113 359 F CA 1.385 59.277 58.000 -0.181 0.000 1.214 359 F CB -0.266 38.632 39.000 -0.171 0.000 0.978 359 F HN -0.053 nan 8.300 nan 0.000 0.474 360 L N -0.696 120.342 121.223 -0.309 0.000 1.994 360 L HA -0.235 4.099 4.340 -0.011 0.000 0.208 360 L C 2.490 179.095 176.870 -0.441 0.000 1.071 360 L CA 1.310 55.916 54.840 -0.390 0.000 0.745 360 L CB -1.178 40.748 42.059 -0.221 0.000 0.892 360 L HN 0.026 nan 8.230 nan 0.000 0.431 361 V N -0.098 119.549 119.914 -0.445 0.000 2.282 361 V HA -0.380 3.733 4.120 -0.011 0.000 0.249 361 V C 2.538 178.421 176.094 -0.351 0.000 1.057 361 V CA 2.157 64.206 62.300 -0.418 0.000 1.032 361 V CB -0.460 31.069 31.823 -0.490 0.000 0.645 361 V HN 0.476 nan 8.190 nan 0.000 0.447 362 M N -0.720 118.670 119.600 -0.351 0.000 2.132 362 M HA -0.115 4.358 4.480 -0.011 0.000 0.263 362 M C 2.075 178.158 176.300 -0.363 0.000 1.065 362 M CA 1.878 56.994 55.300 -0.307 0.000 1.122 362 M CB -0.663 31.776 32.600 -0.267 0.000 1.365 362 M HN 0.181 nan 8.290 nan 0.000 0.411 363 K N 0.470 120.561 120.400 -0.514 0.000 2.365 363 K HA -0.122 4.192 4.320 -0.011 0.000 0.199 363 K C 1.770 178.133 176.600 -0.395 0.000 1.045 363 K CA 0.643 56.636 56.287 -0.490 0.000 0.962 363 K CB -0.479 31.594 32.500 -0.713 0.000 0.759 363 K HN 0.599 nan 8.250 nan 0.000 0.469 364 Q N 0.639 120.172 119.800 -0.445 0.000 2.065 364 Q HA -0.231 4.102 4.340 -0.011 0.000 0.213 364 Q C 1.380 177.035 176.000 -0.576 0.000 1.012 364 Q CA 2.827 58.279 55.803 -0.585 0.000 0.876 364 Q CB -0.195 28.120 28.738 -0.705 0.000 0.954 364 Q HN 0.208 nan 8.270 nan 0.000 0.413 365 T N 1.135 115.452 114.554 -0.395 0.000 2.759 365 T HA -0.153 4.191 4.350 -0.011 0.000 0.269 365 T C 1.557 176.222 174.700 -0.058 0.000 1.042 365 T CA 1.261 63.255 62.100 -0.178 0.000 1.140 365 T CB -0.365 68.437 68.868 -0.110 0.000 0.864 365 T HN 0.387 nan 8.240 nan 0.000 0.455 366 N N 0.956 119.586 118.700 -0.115 0.000 2.135 366 N HA 0.013 4.747 4.740 -0.011 0.000 0.186 366 N C 1.930 177.417 175.510 -0.038 0.000 1.027 366 N CA 0.939 53.947 53.050 -0.069 0.000 0.849 366 N CB -0.172 38.253 38.487 -0.104 0.000 1.002 366 N HN 0.349 nan 8.380 nan 0.000 0.425 367 L N -0.523 120.653 121.223 -0.078 0.000 2.083 367 L HA -0.152 4.182 4.340 -0.011 0.000 0.209 367 L C 2.372 179.292 176.870 0.083 0.000 1.083 367 L CA 0.815 55.631 54.840 -0.040 0.000 0.752 367 L CB -0.498 41.514 42.059 -0.079 0.000 0.899 367 L HN 0.268 nan 8.230 nan 0.000 0.433 368 W N 0.165 121.398 121.300 -0.111 0.000 2.335 368 W HA -0.208 4.445 4.660 -0.011 0.000 0.311 368 W C 2.397 178.861 176.519 -0.091 0.000 1.213 368 W CA 0.871 58.156 57.345 -0.099 0.000 1.274 368 W CB -0.943 28.474 29.460 -0.071 0.000 1.148 368 W HN 0.101 nan 8.180 nan 0.000 0.498 369 L N 0.828 122.152 121.223 0.169 0.000 2.046 369 L HA -0.173 4.161 4.340 -0.011 0.000 0.208 369 L C 2.145 179.035 176.870 0.032 0.000 1.077 369 L CA 2.039 56.923 54.840 0.073 0.000 0.747 369 L CB -0.978 41.115 42.059 0.055 0.000 0.896 369 L HN -0.000 nan 8.230 nan 0.000 0.432 370 E N -0.786 119.424 120.200 0.018 0.000 2.051 370 E HA -0.164 4.180 4.350 -0.011 0.000 0.192 370 E C 2.051 178.644 176.600 -0.011 0.000 0.991 370 E CA 0.990 57.392 56.400 0.005 0.000 0.799 370 E CB -0.530 29.160 29.700 -0.017 0.000 0.748 370 E HN 0.658 nan 8.360 nan 0.000 0.449 371 G N 1.261 110.003 108.800 -0.097 0.000 2.448 371 G HA2 -0.256 3.698 3.960 -0.011 0.000 0.219 371 G HA3 -0.256 3.698 3.960 -0.011 0.000 0.219 371 G C 1.083 175.956 174.900 -0.045 0.000 1.127 371 G CA 0.856 45.841 45.100 -0.192 0.000 0.766 371 G HN 0.131 nan 8.290 nan 0.000 0.552 372 D N -0.242 120.143 120.400 -0.026 0.000 2.097 372 D HA -0.067 4.567 4.640 -0.011 0.000 0.197 372 D C 2.549 178.860 176.300 0.018 0.000 0.984 372 D CA 1.642 55.630 54.000 -0.020 0.000 0.826 372 D CB -0.757 40.028 40.800 -0.025 0.000 0.973 372 D HN 0.434 nan 8.370 nan 0.000 0.460 373 Y N 0.454 120.776 120.300 0.036 0.000 2.181 373 Y HA -0.142 4.402 4.550 -0.011 0.000 0.288 373 Y C 2.341 178.280 175.900 0.065 0.000 1.146 373 Y CA 1.439 59.561 58.100 0.038 0.000 1.164 373 Y CB -1.304 37.179 38.460 0.038 0.000 0.982 373 Y HN -0.026 nan 8.280 nan 0.000 0.515 374 F N 0.742 120.663 119.950 -0.048 0.000 2.025 374 F HA -0.240 4.281 4.527 -0.011 0.000 0.297 374 F C 2.619 178.403 175.800 -0.027 0.000 1.132 374 F CA 2.306 60.288 58.000 -0.029 0.000 1.191 374 F CB -0.519 38.458 39.000 -0.039 0.000 0.963 374 F HN 0.151 nan 8.300 nan 0.000 0.481 375 R N -0.119 120.532 120.500 0.251 0.000 2.117 375 R HA -0.214 4.119 4.340 -0.011 0.000 0.243 375 R C 2.214 178.499 176.300 -0.025 0.000 1.143 375 R CA 2.016 58.181 56.100 0.109 0.000 0.968 375 R CB -0.549 29.797 30.300 0.076 0.000 0.863 375 R HN 0.538 nan 8.270 nan 0.000 0.444 376 Q N 0.115 119.898 119.800 -0.029 0.000 2.083 376 Q HA -0.092 4.241 4.340 -0.011 0.000 0.198 376 Q C 2.562 178.516 176.000 -0.076 0.000 0.969 376 Q CA 1.639 57.414 55.803 -0.047 0.000 0.838 376 Q CB -0.102 28.617 28.738 -0.031 0.000 0.900 376 Q HN 0.371 nan 8.270 nan 0.000 0.436 377 K N 0.820 121.156 120.400 -0.106 0.000 2.097 377 K HA -0.131 4.182 4.320 -0.011 0.000 0.206 377 K C 1.803 178.309 176.600 -0.157 0.000 1.049 377 K CA 1.292 57.503 56.287 -0.127 0.000 0.933 377 K CB -0.735 31.674 32.500 -0.153 0.000 0.717 377 K HN 0.025 nan 8.250 nan 0.000 0.442 378 L N 0.548 121.642 121.223 -0.215 0.000 2.217 378 L HA 0.109 4.443 4.340 -0.011 0.000 0.211 378 L C 2.091 178.895 176.870 -0.109 0.000 1.107 378 L CA 1.510 56.234 54.840 -0.193 0.000 0.783 378 L CB -0.954 40.954 42.059 -0.251 0.000 0.919 378 L HN 0.555 nan 8.230 nan 0.000 0.442 379 K N 0.000 120.349 120.400 -0.086 0.000 2.780 379 K HA 0.000 4.314 4.320 -0.011 0.000 0.191 379 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 379 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 379 K HN 0.000 nan 8.250 nan 0.000 0.543