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 1td9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADLFSTVQE KVAGKDVKIV FPEGLDERIL EAVSKLAGNK VLNPIVIGNE DATA SEQUENCE NEIQAKAKEL NLTLGGVKIY DPHTYEGMED LVQAFVERRK GKATEEQARK DATA SEQUENCE ALLDENYFGT MLVYKGLADG LVSGAAHSTA DTVRPALQII KTKEGVKKTS DATA SEQUENCE GVFIMARGEE QYVFADCAIN IAPDSQDLAE IAIESANTAK MFDIEPRVAM DATA SEQUENCE LSFSTKGSAK SDETEKVADA VKIAKEKAPE LTLDGEFQFD AAFVPSVAEK DATA SEQUENCE KAPDSEIKGD ANVFVFPSLE AGNIGYKIAQ RLGNFEAVGP ILQGLNMPVN DATA SEQUENCE DLSRGCNAED VYNLALITAA QAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.202 176.300 -0.164 0.000 1.140 1 M CA 0.000 55.208 55.300 -0.154 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.135 0.000 1.302 2 A N 1.157 123.968 122.820 -0.015 0.000 1.978 2 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 2 A C 1.351 179.003 177.584 0.113 0.000 1.170 2 A CA 2.333 54.441 52.037 0.119 0.000 0.636 2 A CB -1.086 17.976 19.000 0.104 0.000 0.810 2 A HN 0.784 nan 8.150 nan 0.000 0.448 3 D N -0.591 119.833 120.400 0.040 0.000 2.347 3 D HA -0.030 4.610 4.640 -0.000 0.000 0.215 3 D C 1.438 177.764 176.300 0.043 0.000 0.976 3 D CA 0.411 54.441 54.000 0.049 0.000 0.884 3 D CB -0.427 40.387 40.800 0.024 0.000 0.915 3 D HN 0.330 nan 8.370 nan 0.000 0.526 4 L N -0.806 120.404 121.223 -0.022 0.000 2.217 4 L HA 0.163 4.503 4.340 -0.000 0.000 0.211 4 L C 1.732 178.626 176.870 0.041 0.000 1.107 4 L CA 1.328 56.149 54.840 -0.031 0.000 0.783 4 L CB -0.537 41.428 42.059 -0.158 0.000 0.919 4 L HN -0.013 nan 8.230 nan 0.000 0.442 5 F N -1.303 118.716 119.950 0.115 0.000 2.293 5 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 5 F C 2.369 178.212 175.800 0.070 0.000 1.089 5 F CA 0.716 58.779 58.000 0.105 0.000 1.377 5 F CB -0.094 38.976 39.000 0.116 0.000 1.051 5 F HN -0.019 nan 8.300 nan 0.000 0.511 6 S N -0.574 115.277 115.700 0.253 0.000 2.442 6 S HA -0.146 4.324 4.470 -0.000 0.000 0.236 6 S C 1.895 176.558 174.600 0.105 0.000 1.007 6 S CA 1.574 59.866 58.200 0.153 0.000 0.965 6 S CB -0.447 62.818 63.200 0.109 0.000 0.773 6 S HN 0.342 nan 8.310 nan 0.000 0.504 7 T N 1.747 116.360 114.554 0.099 0.000 2.857 7 T HA 0.007 4.357 4.350 -0.000 0.000 0.266 7 T C 1.944 176.661 174.700 0.027 0.000 1.048 7 T CA 0.942 63.076 62.100 0.055 0.000 1.139 7 T CB -0.242 68.658 68.868 0.053 0.000 0.874 7 T HN 0.237 nan 8.240 nan 0.000 0.455 8 V N 1.423 121.362 119.914 0.043 0.000 2.323 8 V HA -0.131 3.989 4.120 -0.000 0.000 0.244 8 V C 2.603 178.700 176.094 0.005 0.000 1.041 8 V CA 1.493 63.780 62.300 -0.021 0.000 1.025 8 V CB -0.695 31.126 31.823 -0.004 0.000 0.656 8 V HN 0.417 nan 8.190 nan 0.000 0.451 9 Q N 0.076 119.912 119.800 0.060 0.000 2.234 9 Q HA -0.292 4.048 4.340 -0.000 0.000 0.206 9 Q C 2.166 178.181 176.000 0.026 0.000 0.980 9 Q CA 1.956 57.786 55.803 0.045 0.000 0.869 9 Q CB -0.024 28.772 28.738 0.096 0.000 0.912 9 Q HN 0.739 nan 8.270 nan 0.000 0.436 10 E N 0.888 121.105 120.200 0.028 0.000 2.031 10 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 10 E C 1.508 178.108 176.600 -0.000 0.000 0.994 10 E CA 1.959 58.369 56.400 0.017 0.000 0.800 10 E CB -0.011 29.700 29.700 0.019 0.000 0.752 10 E HN 0.324 nan 8.360 nan 0.000 0.447 11 K N -0.036 120.356 120.400 -0.014 0.000 2.057 11 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 11 K C 2.247 178.829 176.600 -0.029 0.000 1.049 11 K CA 1.417 57.689 56.287 -0.026 0.000 0.931 11 K CB -0.161 32.311 32.500 -0.047 0.000 0.714 11 K HN 0.045 nan 8.250 nan 0.000 0.440 12 V N 2.059 121.953 119.914 -0.034 0.000 2.239 12 V HA -0.091 4.029 4.120 -0.000 0.000 0.242 12 V C 1.173 177.249 176.094 -0.030 0.000 1.038 12 V CA 0.957 63.233 62.300 -0.040 0.000 1.002 12 V CB -0.733 31.057 31.823 -0.055 0.000 0.641 12 V HN 0.360 nan 8.190 nan 0.000 0.449 13 A N 0.356 123.163 122.820 -0.021 0.000 2.600 13 A HA 0.296 4.616 4.320 -0.000 0.000 0.244 13 A C 1.603 179.181 177.584 -0.010 0.000 1.016 13 A CA 1.036 53.066 52.037 -0.012 0.000 0.778 13 A CB -1.044 17.958 19.000 0.004 0.000 0.920 13 A HN 1.741 nan 8.150 nan 0.000 0.513 14 G N 1.917 110.711 108.800 -0.011 0.000 2.176 14 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 14 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 14 G C 0.648 175.541 174.900 -0.011 0.000 0.979 14 G CA 0.809 45.904 45.100 -0.008 0.000 0.641 14 G HN 0.820 nan 8.290 nan 0.000 0.530 15 K N 1.037 121.427 120.400 -0.016 0.000 2.387 15 K HA 0.295 4.615 4.320 -0.000 0.000 0.198 15 K C 0.896 177.486 176.600 -0.018 0.000 1.022 15 K CA 0.298 56.575 56.287 -0.017 0.000 1.128 15 K CB 0.190 32.677 32.500 -0.022 0.000 0.853 15 K HN 0.365 nan 8.250 nan 0.000 0.523 16 D N 0.215 120.604 120.400 -0.017 0.000 2.723 16 D HA -0.154 4.486 4.640 -0.000 0.000 0.236 16 D C -0.748 175.539 176.300 -0.020 0.000 1.138 16 D CA 0.504 54.494 54.000 -0.016 0.000 0.676 16 D CB -1.582 39.211 40.800 -0.011 0.000 1.069 16 D HN -0.051 nan 8.370 nan 0.000 0.430 17 V N 0.305 120.203 119.914 -0.028 0.000 2.614 17 V HA 0.098 4.218 4.120 -0.000 0.000 0.291 17 V C 0.893 176.968 176.094 -0.032 0.000 1.049 17 V CA 0.120 62.400 62.300 -0.034 0.000 1.038 17 V CB 1.294 33.089 31.823 -0.045 0.000 0.980 17 V HN 0.016 nan 8.190 nan 0.000 0.481 18 K N 5.488 125.866 120.400 -0.036 0.000 2.240 18 K HA 0.694 5.014 4.320 -0.000 0.000 0.271 18 K C -0.962 175.602 176.600 -0.060 0.000 1.018 18 K CA -0.126 56.141 56.287 -0.034 0.000 0.874 18 K CB 1.595 34.076 32.500 -0.032 0.000 1.098 18 K HN 0.507 nan 8.250 nan 0.000 0.458 19 I N 2.861 123.402 120.570 -0.048 0.000 2.465 19 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 19 I C -0.707 175.298 176.117 -0.187 0.000 1.014 19 I CA -1.243 59.955 61.300 -0.171 0.000 1.093 19 I CB 2.019 39.868 38.000 -0.251 0.000 1.267 19 I HN 0.257 nan 8.210 nan 0.000 0.431 20 V N 6.181 125.919 119.914 -0.293 0.000 2.509 20 V HA 0.309 4.429 4.120 -0.000 0.000 0.284 20 V C -0.664 175.216 176.094 -0.358 0.000 1.047 20 V CA -0.323 61.864 62.300 -0.189 0.000 0.952 20 V CB 0.887 32.614 31.823 -0.159 0.000 0.988 20 V HN 0.379 nan 8.190 nan 0.000 0.469 21 F N 4.804 124.717 119.950 -0.062 0.000 2.443 21 F HA 0.417 4.944 4.527 -0.000 0.000 0.369 21 F C -1.781 174.017 175.800 -0.003 0.000 1.090 21 F CA -2.242 55.737 58.000 -0.035 0.000 1.129 21 F CB 1.426 40.406 39.000 -0.034 0.000 1.367 21 F HN 0.360 nan 8.300 nan 0.000 0.465 22 P HA -0.169 nan 4.420 nan 0.000 0.219 22 P C 0.007 177.402 177.300 0.158 0.000 1.146 22 P CA 1.329 64.496 63.100 0.111 0.000 0.808 22 P CB 0.185 31.900 31.700 0.026 0.000 0.779 23 E N -0.582 119.727 120.200 0.181 0.000 2.261 23 E HA 0.183 4.533 4.350 -0.000 0.000 0.308 23 E C 1.618 178.293 176.600 0.125 0.000 1.400 23 E CA -0.224 56.282 56.400 0.176 0.000 1.542 23 E CB -0.802 29.008 29.700 0.184 0.000 1.369 23 E HN 0.130 nan 8.360 nan 0.000 0.493 24 G N 0.803 109.671 108.800 0.114 0.000 2.485 24 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.221 24 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.221 24 G C 1.078 176.006 174.900 0.046 0.000 1.115 24 G CA 0.442 45.587 45.100 0.075 0.000 0.751 24 G HN 0.314 nan 8.290 nan 0.000 0.567 25 L N 0.164 121.416 121.223 0.049 0.000 2.628 25 L HA 0.352 4.692 4.340 -0.000 0.000 0.229 25 L C 0.191 177.074 176.870 0.021 0.000 1.137 25 L CA -0.531 54.327 54.840 0.029 0.000 0.909 25 L CB 0.048 42.124 42.059 0.029 0.000 1.137 25 L HN 0.081 nan 8.230 nan 0.000 0.470 26 D N -0.569 119.849 120.400 0.029 0.000 2.295 26 D HA 0.045 4.685 4.640 -0.000 0.000 0.248 26 D C 1.409 177.714 176.300 0.009 0.000 1.154 26 D CA 0.012 54.026 54.000 0.023 0.000 0.857 26 D CB 0.992 41.817 40.800 0.041 0.000 1.117 26 D HN 0.299 nan 8.370 nan 0.000 0.468 27 E N 3.046 123.248 120.200 0.003 0.000 2.204 27 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 27 E C 1.448 178.044 176.600 -0.007 0.000 0.990 27 E CA 0.619 57.016 56.400 -0.006 0.000 0.821 27 E CB 0.078 29.775 29.700 -0.005 0.000 0.750 27 E HN 0.316 nan 8.360 nan 0.000 0.477 28 R N 0.913 121.416 120.500 0.005 0.000 2.081 28 R HA 0.034 4.374 4.340 -0.000 0.000 0.235 28 R C 2.363 178.663 176.300 -0.001 0.000 1.131 28 R CA 1.269 57.376 56.100 0.011 0.000 0.960 28 R CB -0.368 29.950 30.300 0.029 0.000 0.856 28 R HN 0.285 nan 8.270 nan 0.000 0.436 29 I N -0.026 120.543 120.570 -0.001 0.000 2.286 29 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 29 I C 1.865 177.893 176.117 -0.149 0.000 1.104 29 I CA 0.989 62.257 61.300 -0.054 0.000 1.397 29 I CB -0.210 37.801 38.000 0.018 0.000 1.072 29 I HN 0.123 nan 8.210 nan 0.000 0.417 30 L N 0.399 121.568 121.223 -0.090 0.000 2.046 30 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 30 L C 2.475 179.290 176.870 -0.093 0.000 1.077 30 L CA 1.583 56.365 54.840 -0.097 0.000 0.747 30 L CB -0.598 41.430 42.059 -0.052 0.000 0.896 30 L HN 0.268 nan 8.230 nan 0.000 0.432 31 E N -0.063 120.101 120.200 -0.060 0.000 2.110 31 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 31 E C 2.263 178.840 176.600 -0.038 0.000 0.988 31 E CA 1.126 57.501 56.400 -0.042 0.000 0.804 31 E CB -0.078 29.608 29.700 -0.024 0.000 0.745 31 E HN 0.499 nan 8.360 nan 0.000 0.458 32 A N 0.647 123.436 122.820 -0.050 0.000 1.872 32 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 32 A C 2.444 179.954 177.584 -0.124 0.000 1.187 32 A CA 0.858 52.888 52.037 -0.013 0.000 0.614 32 A CB -0.595 18.396 19.000 -0.015 0.000 0.826 32 A HN 0.119 nan 8.150 nan 0.000 0.442 33 V N -0.206 119.523 119.914 -0.308 0.000 2.343 33 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 33 V C 2.889 178.865 176.094 -0.197 0.000 1.051 33 V CA 2.394 64.449 62.300 -0.409 0.000 1.036 33 V CB -0.493 31.016 31.823 -0.523 0.000 0.654 33 V HN 0.696 nan 8.190 nan 0.000 0.451 34 S N -0.691 114.932 115.700 -0.129 0.000 2.370 34 S HA -0.295 4.175 4.470 -0.000 0.000 0.226 34 S C 2.140 176.719 174.600 -0.035 0.000 1.033 34 S CA 2.305 60.462 58.200 -0.072 0.000 1.011 34 S CB -0.279 62.889 63.200 -0.053 0.000 0.852 34 S HN 0.621 nan 8.310 nan 0.000 0.457 35 K N 0.149 120.548 120.400 -0.002 0.000 2.103 35 K HA 0.080 4.400 4.320 -0.000 0.000 0.204 35 K C 2.214 178.878 176.600 0.108 0.000 1.052 35 K CA 1.019 57.342 56.287 0.060 0.000 0.945 35 K CB -0.248 32.310 32.500 0.097 0.000 0.722 35 K HN 0.397 nan 8.250 nan 0.000 0.443 36 L N 0.646 121.908 121.223 0.066 0.000 2.012 36 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 36 L C 2.624 179.480 176.870 -0.024 0.000 1.073 36 L CA 1.464 56.291 54.840 -0.022 0.000 0.748 36 L CB -0.524 41.428 42.059 -0.178 0.000 0.891 36 L HN 0.295 nan 8.230 nan 0.000 0.431 37 A N 0.079 122.873 122.820 -0.044 0.000 1.902 37 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 37 A C 2.402 179.979 177.584 -0.013 0.000 1.181 37 A CA 1.611 53.627 52.037 -0.036 0.000 0.623 37 A CB -1.326 17.644 19.000 -0.050 0.000 0.818 37 A HN 0.454 nan 8.150 nan 0.000 0.443 38 G N 0.254 109.052 108.800 -0.004 0.000 2.469 38 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 38 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 38 G C 1.112 176.021 174.900 0.015 0.000 1.136 38 G CA 1.199 46.302 45.100 0.005 0.000 0.759 38 G HN 0.583 nan 8.290 nan 0.000 0.562 39 N N 0.383 119.102 118.700 0.033 0.000 2.280 39 N HA 0.076 4.816 4.740 -0.000 0.000 0.192 39 N C 0.338 175.862 175.510 0.024 0.000 1.109 39 N CA 0.141 53.213 53.050 0.038 0.000 0.855 39 N CB 0.305 38.837 38.487 0.075 0.000 0.974 39 N HN 0.359 nan 8.380 nan 0.000 0.482 40 K N -0.200 120.206 120.400 0.009 0.000 3.035 40 K HA -0.138 4.182 4.320 -0.000 0.000 0.262 40 K C 0.564 177.161 176.600 -0.004 0.000 1.024 40 K CA 0.072 56.359 56.287 -0.001 0.000 0.748 40 K CB -1.893 30.608 32.500 0.001 0.000 1.247 40 K HN 0.001 nan 8.250 nan 0.000 0.482 41 V N -0.621 119.287 119.914 -0.010 0.000 2.302 41 V HA -0.095 4.025 4.120 -0.000 0.000 0.243 41 V C 1.074 177.142 176.094 -0.044 0.000 1.036 41 V CA 1.950 64.235 62.300 -0.025 0.000 1.020 41 V CB -0.379 31.414 31.823 -0.050 0.000 0.657 41 V HN 0.447 nan 8.190 nan 0.000 0.453 42 L N -2.983 118.208 121.223 -0.054 0.000 2.403 42 L HA 0.672 5.012 4.340 -0.000 0.000 0.253 42 L C -1.043 175.810 176.870 -0.028 0.000 1.045 42 L CA -0.890 53.925 54.840 -0.043 0.000 0.845 42 L CB 1.197 43.225 42.059 -0.053 0.000 1.447 42 L HN -0.215 nan 8.230 nan 0.000 0.411 43 N N 1.606 120.296 118.700 -0.016 0.000 2.527 43 N HA 0.399 5.139 4.740 -0.000 0.000 0.236 43 N C -2.622 172.893 175.510 0.009 0.000 0.999 43 N CA -1.238 51.804 53.050 -0.013 0.000 0.935 43 N CB 0.965 39.442 38.487 -0.016 0.000 1.132 43 N HN 0.558 nan 8.380 nan 0.000 0.511 44 P HA 0.299 nan 4.420 nan 0.000 0.280 44 P C -0.306 177.002 177.300 0.013 0.000 1.244 44 P CA -0.199 62.949 63.100 0.080 0.000 0.784 44 P CB 1.319 32.964 31.700 -0.092 0.000 0.913 45 I N 3.112 123.725 120.570 0.072 0.000 2.378 45 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 45 I C 0.113 176.253 176.117 0.039 0.000 0.992 45 I CA -1.045 60.199 61.300 -0.094 0.000 1.154 45 I CB 2.224 40.081 38.000 -0.239 0.000 1.315 45 I HN 0.037 nan 8.210 nan 0.000 0.448 46 V N 6.997 126.892 119.914 -0.031 0.000 2.555 46 V HA 0.480 4.600 4.120 -0.000 0.000 0.302 46 V C -0.193 175.946 176.094 0.074 0.000 1.038 46 V CA -0.657 61.674 62.300 0.052 0.000 0.887 46 V CB 2.277 34.099 31.823 -0.002 0.000 0.991 46 V HN 0.387 nan 8.190 nan 0.000 0.434 47 I N 4.334 124.986 120.570 0.137 0.000 2.412 47 I HA 0.873 5.043 4.170 -0.000 0.000 0.296 47 I C 0.621 176.823 176.117 0.143 0.000 0.987 47 I CA 0.179 61.596 61.300 0.195 0.000 1.180 47 I CB 0.781 38.937 38.000 0.259 0.000 1.340 47 I HN 0.841 nan 8.210 nan 0.000 0.455 48 G N 5.248 114.126 108.800 0.129 0.000 2.362 48 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.288 48 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.288 48 G C -1.238 173.716 174.900 0.090 0.000 1.305 48 G CA -0.995 44.162 45.100 0.095 0.000 0.910 48 G HN 0.602 nan 8.290 nan 0.000 0.518 49 N N -0.121 118.624 118.700 0.075 0.000 2.470 49 N HA 0.309 5.049 4.740 -0.000 0.000 0.268 49 N C 1.215 176.759 175.510 0.057 0.000 1.136 49 N CA 0.626 53.714 53.050 0.064 0.000 0.961 49 N CB 1.387 39.900 38.487 0.042 0.000 1.067 49 N HN 0.704 nan 8.380 nan 0.000 0.468 50 E N 3.048 123.286 120.200 0.063 0.000 2.058 50 E HA -0.309 4.041 4.350 -0.000 0.000 0.194 50 E C 0.816 177.437 176.600 0.036 0.000 0.997 50 E CA 1.487 57.920 56.400 0.055 0.000 0.801 50 E CB 0.063 29.801 29.700 0.063 0.000 0.746 50 E HN 0.643 nan 8.360 nan 0.000 0.450 51 N N 0.529 119.246 118.700 0.029 0.000 2.120 51 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 51 N C 1.672 177.191 175.510 0.015 0.000 1.024 51 N CA 1.175 54.236 53.050 0.019 0.000 0.852 51 N CB -0.289 38.206 38.487 0.013 0.000 1.003 51 N HN 0.316 nan 8.380 nan 0.000 0.424 52 E N 0.142 120.353 120.200 0.018 0.000 2.051 52 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 52 E C 1.837 178.446 176.600 0.016 0.000 0.991 52 E CA 0.765 57.174 56.400 0.015 0.000 0.799 52 E CB 0.011 29.722 29.700 0.018 0.000 0.748 52 E HN 0.185 nan 8.360 nan 0.000 0.449 53 I N 0.695 121.278 120.570 0.021 0.000 2.202 53 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 53 I C 2.528 178.650 176.117 0.008 0.000 1.091 53 I CA 1.108 62.418 61.300 0.017 0.000 1.368 53 I CB -0.209 37.804 38.000 0.022 0.000 1.058 53 I HN 0.072 nan 8.210 nan 0.000 0.410 54 Q N 0.347 120.153 119.800 0.011 0.000 2.112 54 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 54 Q C 2.214 178.216 176.000 0.003 0.000 0.987 54 Q CA 2.370 58.177 55.803 0.006 0.000 0.858 54 Q CB -0.366 28.379 28.738 0.011 0.000 0.905 54 Q HN 0.587 nan 8.270 nan 0.000 0.420 55 A N -0.375 122.448 122.820 0.005 0.000 1.968 55 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 55 A C 1.948 179.532 177.584 0.000 0.000 1.169 55 A CA 1.618 53.656 52.037 0.002 0.000 0.638 55 A CB -0.367 18.635 19.000 0.003 0.000 0.812 55 A HN 0.196 nan 8.150 nan 0.000 0.446 56 K N 0.419 120.819 120.400 0.001 0.000 2.062 56 K HA 0.109 4.429 4.320 -0.000 0.000 0.205 56 K C 1.963 178.559 176.600 -0.005 0.000 1.051 56 K CA 1.510 57.796 56.287 -0.001 0.000 0.941 56 K CB -0.614 31.887 32.500 0.002 0.000 0.719 56 K HN 0.282 nan 8.250 nan 0.000 0.440 57 A N 1.003 123.819 122.820 -0.008 0.000 1.933 57 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 57 A C 2.123 179.700 177.584 -0.011 0.000 1.175 57 A CA 1.877 53.906 52.037 -0.013 0.000 0.628 57 A CB -0.539 18.451 19.000 -0.017 0.000 0.814 57 A HN 0.402 nan 8.150 nan 0.000 0.444 58 K N 0.383 120.779 120.400 -0.007 0.000 2.097 58 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 58 K C 1.791 178.388 176.600 -0.006 0.000 1.049 58 K CA 1.678 57.961 56.287 -0.006 0.000 0.933 58 K CB -0.173 32.325 32.500 -0.004 0.000 0.717 58 K HN 0.766 nan 8.250 nan 0.000 0.442 59 E N 0.240 120.437 120.200 -0.005 0.000 2.511 59 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 59 E C 1.082 177.678 176.600 -0.007 0.000 1.066 59 E CA 0.352 56.749 56.400 -0.005 0.000 0.871 59 E CB 0.061 29.758 29.700 -0.004 0.000 0.863 59 E HN 0.333 nan 8.360 nan 0.000 0.520 60 L N 0.296 121.514 121.223 -0.009 0.000 2.808 60 L HA 0.241 4.581 4.340 -0.000 0.000 0.246 60 L C -0.112 176.751 176.870 -0.012 0.000 1.153 60 L CA -0.511 54.323 54.840 -0.010 0.000 0.956 60 L CB -0.064 41.987 42.059 -0.013 0.000 1.270 60 L HN 0.006 nan 8.230 nan 0.000 0.528 61 N N 1.280 119.974 118.700 -0.011 0.000 2.740 61 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 61 N C -0.680 174.821 175.510 -0.014 0.000 1.062 61 N CA 0.919 53.962 53.050 -0.011 0.000 0.704 61 N CB -1.324 37.157 38.487 -0.010 0.000 0.968 61 N HN 0.302 nan 8.380 nan 0.000 0.547 62 L N -0.853 120.361 121.223 -0.015 0.000 2.303 62 L HA 0.628 4.968 4.340 -0.000 0.000 0.266 62 L C 0.828 177.687 176.870 -0.018 0.000 1.011 62 L CA -0.590 54.239 54.840 -0.019 0.000 0.818 62 L CB 2.068 44.112 42.059 -0.025 0.000 1.326 62 L HN -0.123 nan 8.230 nan 0.000 0.435 63 T N 1.002 115.544 114.554 -0.020 0.000 2.924 63 T HA 0.535 4.885 4.350 -0.000 0.000 0.291 63 T C -0.043 174.643 174.700 -0.025 0.000 1.045 63 T CA -0.437 61.653 62.100 -0.018 0.000 1.015 63 T CB 1.538 70.398 68.868 -0.014 0.000 1.103 63 T HN 0.353 nan 8.240 nan 0.000 0.496 64 L N 2.499 123.709 121.223 -0.022 0.000 3.096 64 L HA 0.324 4.664 4.340 -0.000 0.000 0.247 64 L C 1.905 178.759 176.870 -0.027 0.000 1.321 64 L CA -0.599 54.223 54.840 -0.031 0.000 1.044 64 L CB -0.472 41.570 42.059 -0.028 0.000 1.434 64 L HN 0.939 nan 8.230 nan 0.000 0.533 65 G N 1.094 109.880 108.800 -0.023 0.000 3.206 65 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.215 65 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.215 65 G C 1.047 175.936 174.900 -0.019 0.000 1.165 65 G CA 0.723 45.812 45.100 -0.018 0.000 0.754 65 G HN 0.553 nan 8.290 nan 0.000 0.999 66 G N -0.678 108.108 108.800 -0.023 0.000 3.574 66 G HA2 0.436 4.396 3.960 -0.000 0.000 0.262 66 G HA3 0.436 4.396 3.960 -0.000 0.000 0.262 66 G C -0.508 174.370 174.900 -0.036 0.000 1.231 66 G CA -0.109 44.977 45.100 -0.023 0.000 1.608 66 G HN 0.477 nan 8.290 nan 0.000 0.628 67 V N 0.436 120.325 119.914 -0.042 0.000 2.378 67 V HA 0.333 4.453 4.120 -0.000 0.000 0.288 67 V C 0.214 176.273 176.094 -0.058 0.000 1.016 67 V CA -1.221 61.042 62.300 -0.062 0.000 0.840 67 V CB 1.596 33.373 31.823 -0.076 0.000 0.994 67 V HN 0.342 nan 8.190 nan 0.000 0.431 68 K N 4.703 125.049 120.400 -0.090 0.000 2.174 68 K HA 0.626 4.946 4.320 -0.000 0.000 0.275 68 K C -0.968 175.534 176.600 -0.162 0.000 1.015 68 K CA -0.434 55.780 56.287 -0.120 0.000 0.933 68 K CB 0.863 33.242 32.500 -0.202 0.000 1.025 68 K HN 0.630 nan 8.250 nan 0.000 0.463 69 I N 4.925 125.464 120.570 -0.052 0.000 2.389 69 I HA 0.244 4.414 4.170 -0.000 0.000 0.288 69 I C -0.871 175.399 176.117 0.254 0.000 0.999 69 I CA -0.802 60.518 61.300 0.034 0.000 1.129 69 I CB 1.216 39.258 38.000 0.071 0.000 1.288 69 I HN 0.588 nan 8.210 nan 0.000 0.444 70 Y N 3.778 124.171 120.300 0.156 0.000 2.377 70 Y HA 0.322 4.872 4.550 -0.000 0.000 0.339 70 Y C -0.234 175.761 175.900 0.158 0.000 1.011 70 Y CA -1.087 57.151 58.100 0.229 0.000 1.093 70 Y CB 2.311 40.957 38.460 0.311 0.000 1.201 70 Y HN 0.449 nan 8.280 nan 0.000 0.455 71 D N 5.071 125.616 120.400 0.242 0.000 2.408 71 D HA 0.263 4.903 4.640 -0.000 0.000 0.243 71 D C -2.211 173.955 176.300 -0.224 0.000 1.075 71 D CA -2.491 51.533 54.000 0.040 0.000 0.832 71 D CB 2.370 43.226 40.800 0.094 0.000 1.162 71 D HN 0.194 nan 8.370 nan 0.000 0.515 72 P HA -0.105 nan 4.420 nan 0.000 0.217 72 P C 0.307 177.302 177.300 -0.508 0.000 1.148 72 P CA 1.239 63.740 63.100 -0.999 0.000 0.828 72 P CB 0.129 31.237 31.700 -0.987 0.000 0.783 73 H N -3.154 115.801 119.070 -0.192 0.000 2.543 73 H HA 0.154 4.710 4.556 -0.000 0.000 0.269 73 H C 1.003 176.300 175.328 -0.052 0.000 1.005 73 H CA 0.951 56.941 56.048 -0.097 0.000 1.146 73 H CB -0.049 29.673 29.762 -0.067 0.000 1.353 73 H HN 0.045 nan 8.280 nan 0.000 0.595 74 T N -1.875 112.704 114.554 0.042 0.000 3.100 74 T HA -0.006 4.344 4.350 -0.000 0.000 0.255 74 T C -0.073 174.656 174.700 0.049 0.000 0.893 74 T CA -0.476 61.656 62.100 0.053 0.000 0.882 74 T CB -0.152 68.759 68.868 0.071 0.000 1.266 74 T HN 0.261 nan 8.240 nan 0.000 0.528 75 Y N 3.140 123.396 120.300 -0.073 0.000 2.987 75 Y HA -0.116 4.434 4.550 -0.000 0.000 0.339 75 Y C 1.289 177.164 175.900 -0.041 0.000 1.272 75 Y CA 0.459 58.522 58.100 -0.062 0.000 1.562 75 Y CB 0.628 39.098 38.460 0.018 0.000 1.253 75 Y HN 0.153 nan 8.280 nan 0.000 0.604 76 E N 2.732 122.525 120.200 -0.679 0.000 2.285 76 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 76 E C 1.732 178.070 176.600 -0.437 0.000 0.997 76 E CA 1.051 57.172 56.400 -0.463 0.000 0.845 76 E CB 0.107 29.578 29.700 -0.382 0.000 0.782 76 E HN 0.803 nan 8.360 nan 0.000 0.491 77 G N -0.129 108.234 108.800 -0.728 0.000 3.284 77 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.236 77 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.236 77 G C 1.148 176.159 174.900 0.186 0.000 1.158 77 G CA -0.269 44.741 45.100 -0.151 0.000 0.774 77 G HN -0.005 nan 8.290 nan 0.000 0.545 78 M N 1.223 120.973 119.600 0.249 0.000 2.110 78 M HA -0.133 4.347 4.480 -0.000 0.000 0.257 78 M C 2.295 178.686 176.300 0.151 0.000 1.071 78 M CA 1.748 57.206 55.300 0.263 0.000 1.096 78 M CB -0.852 31.843 32.600 0.158 0.000 1.300 78 M HN 0.587 nan 8.290 nan 0.000 0.411 79 E N -0.293 119.959 120.200 0.087 0.000 2.086 79 E HA -0.271 4.079 4.350 -0.000 0.000 0.200 79 E C 1.407 178.056 176.600 0.082 0.000 1.012 79 E CA 2.046 58.486 56.400 0.067 0.000 0.812 79 E CB -0.107 29.614 29.700 0.036 0.000 0.743 79 E HN 0.440 nan 8.360 nan 0.000 0.453 80 D N 0.361 120.810 120.400 0.081 0.000 2.144 80 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 80 D C 2.160 178.533 176.300 0.122 0.000 0.978 80 D CA 0.766 54.817 54.000 0.085 0.000 0.833 80 D CB -0.158 40.681 40.800 0.066 0.000 0.961 80 D HN 0.292 nan 8.370 nan 0.000 0.470 81 L N 0.177 121.494 121.223 0.156 0.000 2.056 81 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 81 L C 2.530 179.516 176.870 0.192 0.000 1.078 81 L CA 0.505 55.450 54.840 0.176 0.000 0.749 81 L CB -0.346 41.827 42.059 0.190 0.000 0.901 81 L HN -0.069 nan 8.230 nan 0.000 0.433 82 V N -0.380 119.634 119.914 0.167 0.000 2.282 82 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 82 V C 2.509 178.725 176.094 0.205 0.000 1.057 82 V CA 1.931 64.337 62.300 0.177 0.000 1.032 82 V CB -0.463 31.433 31.823 0.121 0.000 0.645 82 V HN 0.432 nan 8.190 nan 0.000 0.447 83 Q N -0.128 119.761 119.800 0.148 0.000 2.124 83 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 83 Q C 2.140 178.223 176.000 0.138 0.000 0.977 83 Q CA 1.895 57.771 55.803 0.121 0.000 0.850 83 Q CB -0.611 28.178 28.738 0.085 0.000 0.901 83 Q HN 0.650 nan 8.270 nan 0.000 0.429 84 A N -0.879 122.046 122.820 0.174 0.000 1.969 84 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 84 A C 1.869 179.605 177.584 0.253 0.000 1.169 84 A CA 1.072 53.231 52.037 0.205 0.000 0.635 84 A CB -0.723 18.414 19.000 0.229 0.000 0.810 84 A HN 0.494 nan 8.150 nan 0.000 0.445 85 F N 0.914 120.925 119.950 0.102 0.000 2.128 85 F HA -0.127 4.399 4.527 -0.000 0.000 0.295 85 F C 2.382 178.210 175.800 0.048 0.000 1.100 85 F CA 1.875 59.917 58.000 0.070 0.000 1.260 85 F CB -0.454 38.594 39.000 0.080 0.000 1.009 85 F HN 0.125 nan 8.300 nan 0.000 0.476 86 V N -0.739 119.189 119.914 0.024 0.000 2.392 86 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 86 V C 2.011 178.039 176.094 -0.110 0.000 1.059 86 V CA 2.421 64.659 62.300 -0.102 0.000 1.051 86 V CB -0.964 30.867 31.823 0.013 0.000 0.658 86 V HN 0.481 nan 8.190 nan 0.000 0.455 87 E N 0.067 120.251 120.200 -0.026 0.000 2.110 87 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 87 E C 2.361 178.936 176.600 -0.041 0.000 0.988 87 E CA 1.396 57.789 56.400 -0.012 0.000 0.804 87 E CB -0.152 29.572 29.700 0.041 0.000 0.745 87 E HN 0.533 nan 8.360 nan 0.000 0.458 88 R N 0.861 121.323 120.500 -0.063 0.000 2.148 88 R HA 0.001 4.341 4.340 -0.000 0.000 0.223 88 R C 1.463 177.641 176.300 -0.203 0.000 1.088 88 R CA 0.936 56.975 56.100 -0.103 0.000 0.985 88 R CB 0.142 30.365 30.300 -0.128 0.000 0.880 88 R HN -0.098 nan 8.270 nan 0.000 0.451 89 R N 1.300 121.604 120.500 -0.327 0.000 2.319 89 R HA 0.092 4.432 4.340 -0.000 0.000 0.204 89 R C -0.123 176.064 176.300 -0.189 0.000 0.954 89 R CA 0.081 55.977 56.100 -0.340 0.000 1.066 89 R CB -0.242 29.719 30.300 -0.565 0.000 0.991 89 R HN 0.216 nan 8.270 nan 0.000 0.486 90 K N 0.282 120.602 120.400 -0.132 0.000 3.213 90 K HA -0.269 4.051 4.320 -0.000 0.000 0.266 90 K C 0.732 177.290 176.600 -0.070 0.000 0.911 90 K CA 0.542 56.782 56.287 -0.079 0.000 0.684 90 K CB -1.641 30.824 32.500 -0.059 0.000 1.402 90 K HN 0.587 nan 8.250 nan 0.000 0.465 91 G N -0.285 108.468 108.800 -0.079 0.000 2.176 91 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.253 91 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.253 91 G C 0.727 175.591 174.900 -0.060 0.000 0.979 91 G CA 0.623 45.688 45.100 -0.057 0.000 0.641 91 G HN 0.440 nan 8.290 nan 0.000 0.530 92 K N 0.287 120.636 120.400 -0.085 0.000 2.366 92 K HA 0.437 4.757 4.320 -0.000 0.000 0.198 92 K C 1.152 177.713 176.600 -0.065 0.000 1.044 92 K CA 0.955 57.200 56.287 -0.069 0.000 0.973 92 K CB 0.237 32.690 32.500 -0.077 0.000 0.767 92 K HN 0.684 nan 8.250 nan 0.000 0.475 93 A N 1.447 124.209 122.820 -0.096 0.000 2.343 93 A HA 0.353 4.673 4.320 -0.000 0.000 0.316 93 A C 0.144 177.719 177.584 -0.015 0.000 1.104 93 A CA -0.817 51.190 52.037 -0.050 0.000 0.768 93 A CB 0.809 19.753 19.000 -0.093 0.000 1.213 93 A HN 0.174 nan 8.150 nan 0.000 0.456 94 T N -0.704 113.860 114.554 0.017 0.000 2.753 94 T HA 0.263 4.613 4.350 -0.000 0.000 0.309 94 T C 0.931 175.660 174.700 0.048 0.000 1.043 94 T CA 0.590 62.703 62.100 0.022 0.000 0.964 94 T CB 0.549 69.430 68.868 0.021 0.000 1.206 94 T HN 0.670 nan 8.240 nan 0.000 0.528 95 E N 0.085 120.312 120.200 0.045 0.000 2.122 95 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 95 E C 2.131 178.767 176.600 0.060 0.000 0.977 95 E CA 0.608 57.044 56.400 0.060 0.000 0.820 95 E CB 0.041 29.768 29.700 0.045 0.000 0.770 95 E HN 0.742 nan 8.360 nan 0.000 0.462 96 E N 0.698 120.923 120.200 0.041 0.000 2.150 96 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 96 E C 1.912 178.533 176.600 0.035 0.000 0.985 96 E CA 0.905 57.324 56.400 0.032 0.000 0.814 96 E CB -0.351 29.361 29.700 0.021 0.000 0.752 96 E HN 0.441 nan 8.360 nan 0.000 0.466 97 Q N 0.900 120.730 119.800 0.049 0.000 2.046 97 Q HA -0.005 4.335 4.340 -0.000 0.000 0.200 97 Q C 2.367 178.424 176.000 0.095 0.000 0.975 97 Q CA 1.450 57.286 55.803 0.056 0.000 0.836 97 Q CB -0.273 28.504 28.738 0.064 0.000 0.896 97 Q HN 0.363 nan 8.270 nan 0.000 0.428 98 A N 1.529 124.457 122.820 0.180 0.000 1.908 98 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 98 A C 2.080 179.701 177.584 0.062 0.000 1.181 98 A CA 1.574 53.786 52.037 0.291 0.000 0.627 98 A CB -0.552 18.705 19.000 0.428 0.000 0.818 98 A HN 0.215 nan 8.150 nan 0.000 0.445 99 R N -0.217 120.314 120.500 0.051 0.000 2.091 99 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 99 R C 2.350 178.621 176.300 -0.048 0.000 1.136 99 R CA 2.008 58.111 56.100 0.005 0.000 0.959 99 R CB -0.229 30.081 30.300 0.017 0.000 0.856 99 R HN 0.618 nan 8.270 nan 0.000 0.437 100 K N -0.229 120.144 120.400 -0.046 0.000 2.025 100 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 100 K C 1.945 178.458 176.600 -0.144 0.000 1.049 100 K CA 1.325 57.568 56.287 -0.074 0.000 0.933 100 K CB -0.166 32.304 32.500 -0.050 0.000 0.714 100 K HN 0.201 nan 8.250 nan 0.000 0.438 101 A N 1.712 124.412 122.820 -0.200 0.000 1.883 101 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 101 A C 2.019 179.378 177.584 -0.376 0.000 1.186 101 A CA 1.434 53.222 52.037 -0.416 0.000 0.624 101 A CB -0.686 17.985 19.000 -0.547 0.000 0.822 101 A HN 0.376 nan 8.150 nan 0.000 0.444 102 L N -0.361 120.696 121.223 -0.276 0.000 2.610 102 L HA 0.040 4.380 4.340 -0.000 0.000 0.232 102 L C 1.618 178.426 176.870 -0.103 0.000 1.149 102 L CA 0.069 54.832 54.840 -0.128 0.000 0.872 102 L CB -0.355 41.663 42.059 -0.070 0.000 0.992 102 L HN 0.374 nan 8.230 nan 0.000 0.447 103 L N -0.747 120.373 121.223 -0.171 0.000 2.554 103 L HA 0.025 4.365 4.340 -0.000 0.000 0.226 103 L C 0.980 177.749 176.870 -0.168 0.000 1.137 103 L CA 0.245 54.925 54.840 -0.266 0.000 0.863 103 L CB -0.098 41.808 42.059 -0.254 0.000 0.985 103 L HN 0.255 nan 8.230 nan 0.000 0.451 104 D N 0.743 121.103 120.400 -0.066 0.000 2.312 104 D HA -0.010 4.630 4.640 -0.000 0.000 0.252 104 D C 0.728 177.088 176.300 0.101 0.000 1.150 104 D CA -0.039 53.977 54.000 0.025 0.000 0.870 104 D CB 1.424 42.249 40.800 0.042 0.000 1.153 104 D HN 0.187 nan 8.370 nan 0.000 0.457 105 E N 3.061 123.319 120.200 0.096 0.000 2.082 105 E HA -0.288 4.062 4.350 -0.000 0.000 0.215 105 E C 1.581 178.239 176.600 0.097 0.000 1.048 105 E CA 1.495 57.971 56.400 0.127 0.000 0.869 105 E CB -0.010 29.765 29.700 0.125 0.000 0.773 105 E HN 0.545 nan 8.360 nan 0.000 0.466 106 N N -0.213 118.480 118.700 -0.012 0.000 2.069 106 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 106 N C 1.894 177.342 175.510 -0.102 0.000 1.031 106 N CA 1.314 54.298 53.050 -0.111 0.000 0.852 106 N CB -0.389 37.963 38.487 -0.226 0.000 1.018 106 N HN 0.211 nan 8.380 nan 0.000 0.423 107 Y N 0.400 120.646 120.300 -0.090 0.000 2.145 107 Y HA -0.140 4.410 4.550 -0.000 0.000 0.286 107 Y C 2.325 178.171 175.900 -0.089 0.000 1.145 107 Y CA 1.062 59.087 58.100 -0.126 0.000 1.148 107 Y CB -0.779 37.560 38.460 -0.200 0.000 0.981 107 Y HN 0.030 nan 8.280 nan 0.000 0.507 108 F N 0.042 119.971 119.950 -0.034 0.000 2.095 108 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 108 F C 2.355 178.098 175.800 -0.094 0.000 1.104 108 F CA 1.627 59.575 58.000 -0.086 0.000 1.232 108 F CB -0.509 38.438 39.000 -0.089 0.000 0.987 108 F HN 0.012 nan 8.300 nan 0.000 0.475 109 G N -1.204 107.509 108.800 -0.146 0.000 2.421 109 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 109 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 109 G C 1.514 176.277 174.900 -0.230 0.000 1.143 109 G CA 1.166 46.121 45.100 -0.241 0.000 0.784 109 G HN 0.384 nan 8.290 nan 0.000 0.541 110 T N 1.408 115.843 114.554 -0.199 0.000 2.821 110 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 110 T C 2.485 177.118 174.700 -0.113 0.000 1.046 110 T CA 0.860 62.852 62.100 -0.180 0.000 1.139 110 T CB -0.129 68.585 68.868 -0.257 0.000 0.871 110 T HN 0.017 nan 8.240 nan 0.000 0.454 111 M N 0.964 120.488 119.600 -0.126 0.000 2.159 111 M HA 0.075 4.555 4.480 -0.000 0.000 0.263 111 M C 2.224 178.487 176.300 -0.061 0.000 1.063 111 M CA 1.218 56.503 55.300 -0.025 0.000 1.110 111 M CB -1.340 31.230 32.600 -0.051 0.000 1.374 111 M HN 0.266 nan 8.290 nan 0.000 0.411 112 L N -1.086 119.986 121.223 -0.251 0.000 2.017 112 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 112 L C 2.438 179.246 176.870 -0.105 0.000 1.073 112 L CA 0.860 55.558 54.840 -0.237 0.000 0.745 112 L CB -0.861 40.991 42.059 -0.345 0.000 0.894 112 L HN 0.053 nan 8.230 nan 0.000 0.432 113 V N -1.067 118.792 119.914 -0.091 0.000 2.407 113 V HA -0.322 3.797 4.120 -0.000 0.000 0.248 113 V C 2.237 178.344 176.094 0.022 0.000 1.055 113 V CA 1.740 64.011 62.300 -0.048 0.000 1.049 113 V CB -0.691 31.093 31.823 -0.064 0.000 0.662 113 V HN 0.400 nan 8.190 nan 0.000 0.455 114 Y N 1.486 121.737 120.300 -0.083 0.000 2.224 114 Y HA -0.117 4.433 4.550 -0.000 0.000 0.289 114 Y C 2.093 177.974 175.900 -0.031 0.000 1.146 114 Y CA 1.335 59.407 58.100 -0.048 0.000 1.182 114 Y CB 0.046 38.489 38.460 -0.028 0.000 0.983 114 Y HN 0.101 nan 8.280 nan 0.000 0.524 115 K N -0.115 120.212 120.400 -0.122 0.000 2.437 115 K HA 0.275 4.595 4.320 -0.000 0.000 0.198 115 K C 1.329 177.857 176.600 -0.120 0.000 1.024 115 K CA 0.605 56.778 56.287 -0.191 0.000 1.148 115 K CB -0.269 32.185 32.500 -0.075 0.000 0.860 115 K HN 0.476 nan 8.250 nan 0.000 0.515 116 G N 1.315 110.057 108.800 -0.097 0.000 2.184 116 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 116 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 116 G C 0.781 175.664 174.900 -0.029 0.000 0.975 116 G CA 0.320 45.383 45.100 -0.062 0.000 0.642 116 G HN 0.363 nan 8.290 nan 0.000 0.536 117 L N 0.180 121.392 121.223 -0.018 0.000 2.610 117 L HA 0.532 4.872 4.340 -0.000 0.000 0.232 117 L C 1.421 178.304 176.870 0.021 0.000 1.149 117 L CA 1.027 55.885 54.840 0.029 0.000 0.872 117 L CB -0.148 41.941 42.059 0.050 0.000 0.992 117 L HN 0.705 nan 8.230 nan 0.000 0.447 118 A N -1.561 121.244 122.820 -0.025 0.000 2.610 118 A HA 0.434 4.754 4.320 -0.000 0.000 0.291 118 A C -0.665 176.884 177.584 -0.057 0.000 1.086 118 A CA -0.623 51.386 52.037 -0.047 0.000 0.677 118 A CB 0.932 19.885 19.000 -0.080 0.000 1.278 118 A HN -0.022 nan 8.150 nan 0.000 0.414 119 D N -0.103 120.257 120.400 -0.067 0.000 2.388 119 D HA 0.352 4.992 4.640 -0.000 0.000 0.208 119 D C 0.754 177.004 176.300 -0.083 0.000 1.035 119 D CA 1.555 55.516 54.000 -0.065 0.000 0.875 119 D CB 1.018 41.783 40.800 -0.058 0.000 0.984 119 D HN 0.962 nan 8.370 nan 0.000 0.508 120 G N 0.350 109.080 108.800 -0.117 0.000 2.632 120 G HA2 0.490 4.450 3.960 -0.000 0.000 0.292 120 G HA3 0.490 4.450 3.960 -0.000 0.000 0.292 120 G C -2.000 172.775 174.900 -0.208 0.000 1.465 120 G CA -0.693 44.322 45.100 -0.141 0.000 0.824 120 G HN 0.084 nan 8.290 nan 0.000 0.509 121 L N 0.465 121.559 121.223 -0.216 0.000 2.319 121 L HA 0.921 5.261 4.340 -0.000 0.000 0.267 121 L C -1.018 175.663 176.870 -0.314 0.000 1.011 121 L CA -1.049 53.625 54.840 -0.277 0.000 0.818 121 L CB 2.257 44.190 42.059 -0.210 0.000 1.316 121 L HN 0.383 nan 8.230 nan 0.000 0.432 122 V N 3.332 123.002 119.914 -0.407 0.000 2.555 122 V HA 0.470 4.590 4.120 -0.000 0.000 0.283 122 V C -0.498 175.475 176.094 -0.201 0.000 1.020 122 V CA -0.164 61.930 62.300 -0.344 0.000 0.883 122 V CB 1.301 32.807 31.823 -0.529 0.000 1.030 122 V HN 0.855 nan 8.190 nan 0.000 0.448 123 S N 2.839 118.477 115.700 -0.104 0.000 2.811 123 S HA 0.919 5.389 4.470 -0.000 0.000 0.311 123 S C 0.792 175.407 174.600 0.025 0.000 1.152 123 S CA 0.664 58.853 58.200 -0.019 0.000 0.864 123 S CB 1.960 65.117 63.200 -0.073 0.000 1.226 123 S HN 1.794 nan 8.310 nan 0.000 0.541 124 G N 0.232 109.093 108.800 0.101 0.000 2.352 124 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.204 124 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.204 124 G C 1.126 176.094 174.900 0.114 0.000 1.004 124 G CA 0.480 45.644 45.100 0.107 0.000 0.648 124 G HN 1.381 nan 8.290 nan 0.000 0.491 125 A N 0.202 123.088 122.820 0.111 0.000 2.131 125 A HA 0.537 4.857 4.320 -0.000 0.000 0.220 125 A C 1.964 179.580 177.584 0.052 0.000 1.158 125 A CA 2.478 54.563 52.037 0.080 0.000 0.665 125 A CB -0.288 18.762 19.000 0.083 0.000 0.795 125 A HN 2.004 nan 8.150 nan 0.000 0.460 126 A N -1.440 121.411 122.820 0.052 0.000 2.524 126 A HA 0.463 4.783 4.320 -0.000 0.000 0.267 126 A C -0.071 177.310 177.584 -0.338 0.000 0.881 126 A CA -0.416 51.557 52.037 -0.106 0.000 1.077 126 A CB 0.273 19.188 19.000 -0.142 0.000 1.220 126 A HN 0.464 nan 8.150 nan 0.000 0.488 127 H N 0.005 119.094 119.070 0.032 0.000 2.980 127 H HA 0.418 4.974 4.556 -0.000 0.000 0.367 127 H C -0.061 175.285 175.328 0.029 0.000 1.206 127 H CA 0.021 56.088 56.048 0.032 0.000 1.126 127 H CB 2.046 31.828 29.762 0.033 0.000 1.838 127 H HN 0.373 nan 8.280 nan 0.000 0.552 128 S N 0.228 116.024 115.700 0.159 0.000 2.584 128 S HA -0.013 4.457 4.470 -0.000 0.000 0.270 128 S C 0.994 175.649 174.600 0.091 0.000 1.346 128 S CA -0.056 58.204 58.200 0.099 0.000 1.018 128 S CB 0.791 64.040 63.200 0.082 0.000 0.899 128 S HN 0.631 nan 8.310 nan 0.000 0.542 129 T N 1.994 116.588 114.554 0.065 0.000 2.977 129 T HA -0.016 4.334 4.350 -0.000 0.000 0.271 129 T C 1.986 176.707 174.700 0.034 0.000 1.105 129 T CA 1.254 63.382 62.100 0.046 0.000 1.116 129 T CB -0.665 68.230 68.868 0.044 0.000 0.878 129 T HN 0.801 nan 8.240 nan 0.000 0.509 130 A N 1.859 124.706 122.820 0.044 0.000 1.872 130 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 130 A C 2.070 179.675 177.584 0.034 0.000 1.187 130 A CA 1.303 53.363 52.037 0.038 0.000 0.614 130 A CB -0.533 18.496 19.000 0.048 0.000 0.826 130 A HN 0.284 nan 8.150 nan 0.000 0.442 131 D N -0.602 119.830 120.400 0.053 0.000 2.265 131 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 131 D C 1.781 178.056 176.300 -0.041 0.000 0.977 131 D CA 1.684 55.712 54.000 0.046 0.000 0.871 131 D CB -0.207 40.657 40.800 0.107 0.000 0.925 131 D HN 0.438 nan 8.370 nan 0.000 0.485 132 T N -0.681 113.845 114.554 -0.047 0.000 2.866 132 T HA -0.034 4.316 4.350 -0.000 0.000 0.250 132 T C 1.970 176.606 174.700 -0.105 0.000 1.033 132 T CA 0.356 62.395 62.100 -0.100 0.000 1.145 132 T CB -0.260 68.567 68.868 -0.069 0.000 0.866 132 T HN -0.024 nan 8.240 nan 0.000 0.434 133 V N 2.010 121.887 119.914 -0.061 0.000 2.759 133 V HA -0.082 4.038 4.120 -0.000 0.000 0.256 133 V C 2.457 178.513 176.094 -0.062 0.000 1.080 133 V CA 1.778 64.044 62.300 -0.057 0.000 1.101 133 V CB -0.463 31.346 31.823 -0.025 0.000 0.698 133 V HN 0.283 nan 8.190 nan 0.000 0.477 134 R N 1.720 122.189 120.500 -0.052 0.000 2.092 134 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 134 R C -0.029 176.206 176.300 -0.108 0.000 1.140 134 R CA 2.459 58.543 56.100 -0.028 0.000 0.910 134 R CB -1.690 28.638 30.300 0.047 0.000 0.822 134 R HN 0.458 nan 8.270 nan 0.000 0.433 135 P HA -0.172 nan 4.420 nan 0.000 0.217 135 P C 0.778 177.895 177.300 -0.305 0.000 1.148 135 P CA 2.049 64.819 63.100 -0.549 0.000 0.828 135 P CB -0.183 30.736 31.700 -1.301 0.000 0.783 136 A N 0.161 122.842 122.820 -0.231 0.000 1.940 136 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 136 A C 2.389 179.902 177.584 -0.118 0.000 1.176 136 A CA 1.493 53.435 52.037 -0.160 0.000 0.631 136 A CB -1.499 17.427 19.000 -0.123 0.000 0.814 136 A HN 0.189 nan 8.150 nan 0.000 0.446 137 L N -1.482 119.685 121.223 -0.094 0.000 2.375 137 L HA -0.079 4.261 4.340 -0.000 0.000 0.215 137 L C 2.713 179.545 176.870 -0.062 0.000 1.108 137 L CA 0.647 55.449 54.840 -0.063 0.000 0.830 137 L CB -0.332 41.706 42.059 -0.036 0.000 0.959 137 L HN 0.468 nan 8.230 nan 0.000 0.457 138 Q N -0.044 119.721 119.800 -0.058 0.000 2.123 138 Q HA -0.041 4.299 4.340 -0.000 0.000 0.196 138 Q C 2.093 178.040 176.000 -0.088 0.000 0.958 138 Q CA 1.210 56.997 55.803 -0.026 0.000 0.841 138 Q CB 0.272 29.066 28.738 0.093 0.000 0.915 138 Q HN 0.505 nan 8.270 nan 0.000 0.455 139 I N 0.358 120.848 120.570 -0.133 0.000 2.641 139 I HA -0.040 4.130 4.170 -0.000 0.000 0.232 139 I C 1.130 176.973 176.117 -0.456 0.000 1.060 139 I CA 0.042 61.158 61.300 -0.306 0.000 1.417 139 I CB -0.126 37.729 38.000 -0.242 0.000 1.227 139 I HN 0.031 nan 8.210 nan 0.000 0.434 140 I N 1.397 121.797 120.570 -0.284 0.000 3.004 140 I HA 0.127 4.297 4.170 -0.000 0.000 0.287 140 I C 0.183 176.242 176.117 -0.097 0.000 1.144 140 I CA 0.436 61.664 61.300 -0.121 0.000 1.353 140 I CB 0.254 38.230 38.000 -0.040 0.000 1.417 140 I HN 0.333 nan 8.210 nan 0.000 0.602 141 K N 0.744 121.124 120.400 -0.034 0.000 2.092 141 K HA 0.413 4.733 4.320 -0.000 0.000 0.252 141 K C -0.633 175.961 176.600 -0.010 0.000 0.988 141 K CA -0.677 55.592 56.287 -0.030 0.000 0.837 141 K CB 1.248 33.733 32.500 -0.025 0.000 1.493 141 K HN 0.699 nan 8.250 nan 0.000 0.449 142 T N -0.189 114.361 114.554 -0.006 0.000 2.913 142 T HA 0.346 4.696 4.350 -0.000 0.000 0.287 142 T C 0.239 174.943 174.700 0.007 0.000 1.008 142 T CA -0.790 61.310 62.100 -0.000 0.000 1.067 142 T CB 1.150 70.018 68.868 0.000 0.000 0.996 142 T HN 0.270 nan 8.240 nan 0.000 0.513 143 K N 0.623 121.028 120.400 0.008 0.000 2.181 143 K HA 0.031 4.351 4.320 -0.000 0.000 0.239 143 K C 1.577 178.183 176.600 0.009 0.000 1.073 143 K CA -0.293 56.000 56.287 0.010 0.000 0.839 143 K CB 0.136 32.641 32.500 0.009 0.000 1.116 143 K HN 0.855 nan 8.250 nan 0.000 0.518 144 E N 0.452 120.657 120.200 0.009 0.000 2.237 144 E HA -0.240 4.110 4.350 -0.000 0.000 0.249 144 E C 0.988 177.591 176.600 0.006 0.000 1.035 144 E CA 2.415 58.819 56.400 0.007 0.000 0.992 144 E CB -0.624 29.079 29.700 0.006 0.000 0.899 144 E HN 0.730 nan 8.360 nan 0.000 0.525 145 G N -0.461 108.342 108.800 0.005 0.000 3.959 145 G HA2 0.424 4.384 3.960 -0.000 0.000 0.298 145 G HA3 0.424 4.384 3.960 -0.000 0.000 0.298 145 G C -0.867 174.037 174.900 0.005 0.000 1.211 145 G CA -0.051 45.052 45.100 0.005 0.000 1.001 145 G HN 0.159 nan 8.290 nan 0.000 0.561 146 V N -0.028 119.890 119.914 0.006 0.000 2.581 146 V HA 0.379 4.499 4.120 -0.000 0.000 0.303 146 V C 0.451 176.548 176.094 0.006 0.000 1.041 146 V CA -0.672 61.632 62.300 0.007 0.000 0.907 146 V CB 2.005 33.834 31.823 0.009 0.000 0.994 146 V HN 0.361 nan 8.190 nan 0.000 0.442 147 K N 1.687 122.091 120.400 0.007 0.000 2.399 147 K HA 0.370 4.690 4.320 -0.000 0.000 0.196 147 K C 0.027 176.631 176.600 0.006 0.000 1.103 147 K CA 0.159 56.449 56.287 0.005 0.000 0.986 147 K CB 0.650 33.153 32.500 0.006 0.000 0.952 147 K HN 0.517 nan 8.250 nan 0.000 0.541 148 K N 0.692 121.098 120.400 0.009 0.000 2.509 148 K HA 0.308 4.628 4.320 -0.000 0.000 0.266 148 K C -0.965 175.643 176.600 0.014 0.000 0.987 148 K CA -0.727 55.567 56.287 0.011 0.000 0.868 148 K CB 2.253 34.762 32.500 0.015 0.000 1.421 148 K HN -0.145 nan 8.250 nan 0.000 0.444 149 T N 0.077 114.639 114.554 0.013 0.000 2.881 149 T HA 0.525 4.875 4.350 -0.000 0.000 0.278 149 T C -0.199 174.518 174.700 0.028 0.000 0.982 149 T CA -0.881 61.228 62.100 0.015 0.000 0.989 149 T CB 1.096 69.968 68.868 0.006 0.000 1.058 149 T HN 0.617 nan 8.240 nan 0.000 0.529 150 S N -0.865 114.855 115.700 0.035 0.000 2.556 150 S HA 0.716 5.186 4.470 -0.000 0.000 0.271 150 S C -0.446 174.187 174.600 0.055 0.000 1.135 150 S CA -1.254 56.978 58.200 0.053 0.000 0.858 150 S CB 1.788 65.027 63.200 0.064 0.000 1.114 150 S HN 1.098 nan 8.310 nan 0.000 0.468 151 G N 1.014 109.861 108.800 0.079 0.000 2.468 151 G HA2 0.578 4.538 3.960 -0.000 0.000 0.315 151 G HA3 0.578 4.538 3.960 -0.000 0.000 0.315 151 G C -0.123 174.864 174.900 0.145 0.000 1.203 151 G CA -0.684 44.458 45.100 0.071 0.000 0.962 151 G HN 1.201 nan 8.290 nan 0.000 0.476 152 V N 0.910 120.878 119.914 0.089 0.000 3.109 152 V HA 0.903 5.023 4.120 -0.000 0.000 0.317 152 V C -0.924 175.222 176.094 0.086 0.000 1.074 152 V CA -1.222 61.181 62.300 0.172 0.000 1.033 152 V CB 1.543 33.439 31.823 0.122 0.000 1.111 152 V HN 0.381 nan 8.190 nan 0.000 0.458 153 F N 1.339 121.236 119.950 -0.089 0.000 2.578 153 F HA 0.732 5.259 4.527 -0.000 0.000 0.311 153 F C -0.411 175.260 175.800 -0.214 0.000 1.094 153 F CA -0.830 57.042 58.000 -0.213 0.000 0.923 153 F CB 1.928 40.687 39.000 -0.402 0.000 1.230 153 F HN 0.349 nan 8.300 nan 0.000 0.450 154 I N 4.584 125.075 120.570 -0.131 0.000 2.331 154 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 154 I C -0.478 175.532 176.117 -0.178 0.000 0.998 154 I CA -0.393 60.747 61.300 -0.267 0.000 1.267 154 I CB 0.775 38.429 38.000 -0.576 0.000 1.386 154 I HN 0.265 nan 8.210 nan 0.000 0.476 155 M N 5.762 125.256 119.600 -0.176 0.000 2.205 155 M HA 0.769 5.249 4.480 -0.000 0.000 0.344 155 M C -0.397 175.912 176.300 0.015 0.000 1.085 155 M CA -0.683 54.539 55.300 -0.131 0.000 1.001 155 M CB 1.349 33.685 32.600 -0.440 0.000 1.626 155 M HN 0.673 nan 8.290 nan 0.000 0.442 156 A N 3.701 126.593 122.820 0.121 0.000 2.455 156 A HA 0.868 5.188 4.320 -0.000 0.000 0.300 156 A C -0.822 176.698 177.584 -0.108 0.000 1.040 156 A CA -0.766 51.275 52.037 0.006 0.000 0.697 156 A CB 2.200 21.133 19.000 -0.111 0.000 1.265 156 A HN 0.813 nan 8.150 nan 0.000 0.407 157 R N 2.171 122.476 120.500 -0.326 0.000 2.605 157 R HA 0.485 4.825 4.340 -0.000 0.000 0.291 157 R C 0.645 176.751 176.300 -0.324 0.000 1.226 157 R CA 0.678 56.440 56.100 -0.563 0.000 0.981 157 R CB 0.902 30.321 30.300 -1.469 0.000 1.215 157 R HN 2.347 nan 8.270 nan 0.000 0.428 158 G N 3.804 112.482 108.800 -0.203 0.000 2.602 158 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.310 158 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.310 158 G C 0.584 175.427 174.900 -0.095 0.000 1.183 158 G CA 0.801 45.827 45.100 -0.124 0.000 0.979 158 G HN 0.602 nan 8.290 nan 0.000 0.545 159 E N 1.425 121.584 120.200 -0.068 0.000 2.230 159 E HA 0.204 4.554 4.350 -0.000 0.000 0.192 159 E C 1.221 177.788 176.600 -0.055 0.000 0.987 159 E CA 0.861 57.236 56.400 -0.041 0.000 0.841 159 E CB -0.023 29.671 29.700 -0.010 0.000 0.783 159 E HN 0.630 nan 8.360 nan 0.000 0.481 160 E N 1.004 121.157 120.200 -0.077 0.000 2.376 160 E HA 0.073 4.423 4.350 -0.000 0.000 0.266 160 E C -0.540 175.868 176.600 -0.320 0.000 1.009 160 E CA 0.427 56.731 56.400 -0.160 0.000 0.902 160 E CB 0.687 30.385 29.700 -0.003 0.000 0.972 160 E HN 0.133 nan 8.360 nan 0.000 0.439 161 Q N 2.658 122.151 119.800 -0.512 0.000 2.269 161 Q HA 0.363 4.703 4.340 -0.000 0.000 0.263 161 Q C -1.413 174.399 176.000 -0.314 0.000 0.983 161 Q CA -0.426 55.162 55.803 -0.359 0.000 0.777 161 Q CB 1.475 30.138 28.738 -0.124 0.000 1.273 161 Q HN 0.514 nan 8.270 nan 0.000 0.440 162 Y N -0.282 120.128 120.300 0.184 0.000 2.605 162 Y HA 0.741 5.291 4.550 -0.000 0.000 0.343 162 Y C -0.286 175.732 175.900 0.197 0.000 1.036 162 Y CA -1.459 56.817 58.100 0.293 0.000 1.065 162 Y CB 1.727 40.472 38.460 0.476 0.000 1.288 162 Y HN 0.223 nan 8.280 nan 0.000 0.481 163 V N 1.874 122.123 119.914 0.558 0.000 2.555 163 V HA 0.390 4.510 4.120 -0.000 0.000 0.302 163 V C -0.975 175.586 176.094 0.778 0.000 1.038 163 V CA -0.979 61.571 62.300 0.416 0.000 0.887 163 V CB 1.675 33.655 31.823 0.262 0.000 0.991 163 V HN 0.591 nan 8.190 nan 0.000 0.434 164 F N 2.528 122.635 119.950 0.262 0.000 2.426 164 F HA 0.654 5.181 4.527 -0.000 0.000 0.348 164 F C 0.682 176.640 175.800 0.264 0.000 1.124 164 F CA -0.997 57.195 58.000 0.320 0.000 1.008 164 F CB 1.691 40.769 39.000 0.130 0.000 1.139 164 F HN 0.588 nan 8.300 nan 0.000 0.452 165 A N 3.350 126.441 122.820 0.452 0.000 2.444 165 A HA 0.161 4.481 4.320 -0.000 0.000 0.273 165 A C 0.018 177.745 177.584 0.237 0.000 1.136 165 A CA -0.300 51.920 52.037 0.305 0.000 0.799 165 A CB -0.191 18.955 19.000 0.242 0.000 1.081 165 A HN 0.822 nan 8.150 nan 0.000 0.509 166 D N 1.270 121.778 120.400 0.181 0.000 3.284 166 D HA -0.170 4.470 4.640 -0.000 0.000 0.205 166 D C 0.262 176.608 176.300 0.078 0.000 1.175 166 D CA 0.997 55.078 54.000 0.135 0.000 0.970 166 D CB -0.876 39.988 40.800 0.107 0.000 0.803 166 D HN 0.558 nan 8.370 nan 0.000 0.386 167 C N 2.142 121.484 119.300 0.071 0.000 2.760 167 C HA 0.734 5.194 4.460 -0.000 0.000 0.293 167 C C 1.523 176.567 174.990 0.090 0.000 1.383 167 C CA 0.169 59.152 59.018 -0.058 0.000 1.771 167 C CB -0.689 26.854 27.740 -0.329 0.000 2.353 167 C HN 0.665 nan 8.230 nan 0.000 0.578 168 A N -0.324 122.589 122.820 0.154 0.000 1.704 168 A HA 0.366 4.686 4.320 -0.000 0.000 0.205 168 A C 1.116 178.761 177.584 0.103 0.000 1.837 168 A CA 0.344 52.482 52.037 0.168 0.000 1.364 168 A CB -0.252 18.900 19.000 0.253 0.000 1.377 168 A HN 0.172 nan 8.150 nan 0.000 0.390 169 I N 0.864 121.485 120.570 0.086 0.000 2.558 169 I HA 0.086 4.256 4.170 -0.000 0.000 0.229 169 I C 0.926 177.074 176.117 0.051 0.000 1.060 169 I CA 0.437 61.773 61.300 0.059 0.000 1.396 169 I CB -0.678 37.351 38.000 0.047 0.000 1.207 169 I HN 0.286 nan 8.210 nan 0.000 0.423 170 N N 2.136 120.865 118.700 0.050 0.000 2.429 170 N HA 0.008 4.748 4.740 -0.000 0.000 0.271 170 N C 0.934 176.470 175.510 0.044 0.000 1.272 170 N CA 0.403 53.479 53.050 0.044 0.000 0.921 170 N CB 0.628 39.142 38.487 0.044 0.000 1.128 170 N HN 0.231 nan 8.380 nan 0.000 0.481 171 I N 2.410 123.003 120.570 0.038 0.000 2.110 171 I HA -0.150 4.020 4.170 -0.000 0.000 0.236 171 I C 1.136 177.276 176.117 0.038 0.000 1.068 171 I CA 1.028 62.350 61.300 0.037 0.000 1.333 171 I CB -0.126 37.894 38.000 0.032 0.000 1.054 171 I HN 0.561 nan 8.210 nan 0.000 0.402 172 A N 2.022 124.863 122.820 0.035 0.000 3.047 172 A HA 0.408 4.728 4.320 -0.000 0.000 0.337 172 A C -2.274 175.329 177.584 0.033 0.000 1.143 172 A CA -1.308 50.750 52.037 0.035 0.000 0.905 172 A CB -0.777 18.242 19.000 0.031 0.000 1.088 172 A HN 0.076 nan 8.150 nan 0.000 0.488 173 P HA 0.209 nan 4.420 nan 0.000 0.267 173 P C -0.811 176.504 177.300 0.025 0.000 1.200 173 P CA 0.317 63.436 63.100 0.032 0.000 0.772 173 P CB 1.040 32.764 31.700 0.040 0.000 0.855 174 D N -0.380 120.031 120.400 0.018 0.000 2.494 174 D HA 0.216 4.856 4.640 -0.000 0.000 0.259 174 D C 1.173 177.476 176.300 0.006 0.000 1.109 174 D CA -0.795 53.212 54.000 0.012 0.000 1.040 174 D CB -0.053 40.753 40.800 0.011 0.000 1.175 174 D HN 0.088 nan 8.370 nan 0.000 0.584 175 S N -0.794 114.905 115.700 -0.000 0.000 2.380 175 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 175 S C 1.724 176.321 174.600 -0.005 0.000 1.050 175 S CA 1.439 59.634 58.200 -0.007 0.000 1.100 175 S CB -0.454 62.741 63.200 -0.009 0.000 0.984 175 S HN 0.498 nan 8.310 nan 0.000 0.434 176 Q N 0.928 120.727 119.800 -0.001 0.000 2.096 176 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 176 Q C 1.835 177.837 176.000 0.003 0.000 0.982 176 Q CA 1.400 57.203 55.803 -0.000 0.000 0.850 176 Q CB -0.712 28.027 28.738 0.002 0.000 0.901 176 Q HN 0.538 nan 8.270 nan 0.000 0.422 177 D N 0.042 120.447 120.400 0.008 0.000 2.084 177 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 177 D C 2.041 178.351 176.300 0.016 0.000 0.990 177 D CA 0.549 54.558 54.000 0.015 0.000 0.826 177 D CB -0.150 40.662 40.800 0.020 0.000 0.971 177 D HN 0.135 nan 8.370 nan 0.000 0.453 178 L N 1.077 122.308 121.223 0.012 0.000 2.013 178 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 178 L C 2.583 179.452 176.870 -0.000 0.000 1.073 178 L CA 1.484 56.330 54.840 0.010 0.000 0.753 178 L CB -1.550 40.508 42.059 -0.002 0.000 0.890 178 L HN -0.027 nan 8.230 nan 0.000 0.432 179 A N -0.378 122.436 122.820 -0.009 0.000 1.940 179 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 179 A C 2.345 179.926 177.584 -0.006 0.000 1.176 179 A CA 2.000 54.028 52.037 -0.016 0.000 0.631 179 A CB -0.534 18.456 19.000 -0.017 0.000 0.814 179 A HN 0.543 nan 8.150 nan 0.000 0.446 180 E N -0.286 119.915 120.200 0.003 0.000 2.028 180 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 180 E C 1.855 178.466 176.600 0.019 0.000 0.988 180 E CA 1.217 57.623 56.400 0.010 0.000 0.799 180 E CB -0.172 29.536 29.700 0.012 0.000 0.755 180 E HN 0.481 nan 8.360 nan 0.000 0.447 181 I N 1.514 122.100 120.570 0.027 0.000 2.248 181 I HA -0.289 3.880 4.170 -0.000 0.000 0.248 181 I C 2.518 178.661 176.117 0.043 0.000 1.107 181 I CA 1.504 62.831 61.300 0.045 0.000 1.373 181 I CB -1.627 36.408 38.000 0.060 0.000 1.055 181 I HN 0.219 nan 8.210 nan 0.000 0.418 182 A N 0.827 123.660 122.820 0.021 0.000 1.872 182 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 182 A C 2.268 179.856 177.584 0.007 0.000 1.187 182 A CA 1.245 53.286 52.037 0.006 0.000 0.614 182 A CB -0.667 18.316 19.000 -0.028 0.000 0.826 182 A HN 0.270 nan 8.150 nan 0.000 0.442 183 I N -0.206 120.367 120.570 0.004 0.000 2.226 183 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 183 I C 2.370 178.500 176.117 0.022 0.000 1.100 183 I CA 1.671 62.975 61.300 0.007 0.000 1.374 183 I CB -0.401 37.601 38.000 0.003 0.000 1.057 183 I HN 0.274 nan 8.210 nan 0.000 0.413 184 E N 0.189 120.406 120.200 0.029 0.000 2.051 184 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 184 E C 2.423 179.058 176.600 0.057 0.000 0.991 184 E CA 1.466 57.890 56.400 0.040 0.000 0.799 184 E CB -0.248 29.476 29.700 0.039 0.000 0.748 184 E HN 0.316 nan 8.360 nan 0.000 0.449 185 S N 0.084 115.824 115.700 0.066 0.000 2.370 185 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 185 S C 2.012 176.666 174.600 0.089 0.000 1.033 185 S CA 1.083 59.338 58.200 0.091 0.000 1.011 185 S CB -0.434 62.830 63.200 0.107 0.000 0.852 185 S HN 0.458 nan 8.310 nan 0.000 0.457 186 A N 2.154 125.011 122.820 0.062 0.000 1.933 186 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 186 A C 2.008 179.631 177.584 0.065 0.000 1.175 186 A CA 1.598 53.667 52.037 0.053 0.000 0.628 186 A CB -0.741 18.272 19.000 0.022 0.000 0.814 186 A HN 0.593 nan 8.150 nan 0.000 0.444 187 N N -0.713 118.023 118.700 0.060 0.000 2.135 187 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 187 N C 1.557 177.121 175.510 0.090 0.000 1.027 187 N CA 1.839 54.926 53.050 0.061 0.000 0.849 187 N CB -0.159 38.355 38.487 0.045 0.000 1.002 187 N HN 0.386 nan 8.380 nan 0.000 0.425 188 T N 0.820 115.439 114.554 0.109 0.000 2.803 188 T HA -0.073 4.277 4.350 -0.000 0.000 0.269 188 T C 1.841 176.694 174.700 0.254 0.000 1.052 188 T CA 1.208 63.406 62.100 0.163 0.000 1.136 188 T CB -0.297 68.665 68.868 0.157 0.000 0.864 188 T HN 0.417 nan 8.240 nan 0.000 0.467 189 A N 1.473 124.413 122.820 0.199 0.000 2.015 189 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 189 A C 2.281 180.005 177.584 0.232 0.000 1.163 189 A CA 0.969 53.139 52.037 0.222 0.000 0.646 189 A CB -0.230 18.859 19.000 0.148 0.000 0.806 189 A HN 0.261 nan 8.150 nan 0.000 0.448 190 K N -0.742 119.753 120.400 0.158 0.000 2.097 190 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 190 K C 1.943 178.604 176.600 0.101 0.000 1.049 190 K CA 1.418 57.772 56.287 0.110 0.000 0.933 190 K CB -0.412 32.129 32.500 0.068 0.000 0.717 190 K HN 0.642 nan 8.250 nan 0.000 0.442 191 M N -0.144 119.517 119.600 0.101 0.000 2.202 191 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 191 M C 0.676 176.880 176.300 -0.161 0.000 1.063 191 M CA 1.618 56.888 55.300 -0.049 0.000 1.097 191 M CB 0.051 32.584 32.600 -0.112 0.000 1.382 191 M HN -0.047 nan 8.290 nan 0.000 0.413 192 F N 0.610 120.581 119.950 0.034 0.000 2.645 192 F HA 0.133 4.660 4.527 -0.000 0.000 0.300 192 F C 0.192 176.007 175.800 0.025 0.000 1.115 192 F CA -0.289 57.727 58.000 0.027 0.000 1.355 192 F CB -0.113 38.898 39.000 0.019 0.000 1.026 192 F HN 0.134 nan 8.300 nan 0.000 0.536 193 D N 1.042 121.530 120.400 0.148 0.000 2.746 193 D HA -0.206 4.434 4.640 -0.000 0.000 0.236 193 D C -0.145 176.224 176.300 0.115 0.000 1.129 193 D CA 0.668 54.729 54.000 0.102 0.000 0.691 193 D CB -1.373 39.470 40.800 0.072 0.000 1.077 193 D HN 0.264 nan 8.370 nan 0.000 0.432 194 I N 0.257 120.911 120.570 0.141 0.000 2.412 194 I HA 0.180 4.350 4.170 -0.000 0.000 0.296 194 I C 0.765 176.942 176.117 0.100 0.000 0.987 194 I CA -0.817 60.558 61.300 0.125 0.000 1.180 194 I CB 1.657 39.745 38.000 0.147 0.000 1.340 194 I HN -0.256 nan 8.210 nan 0.000 0.455 195 E N 8.312 128.561 120.200 0.083 0.000 2.001 195 E HA 0.293 4.643 4.350 -0.000 0.000 0.279 195 E C -2.390 174.243 176.600 0.055 0.000 1.045 195 E CA -2.181 54.255 56.400 0.060 0.000 0.833 195 E CB 0.534 30.263 29.700 0.047 0.000 1.077 195 E HN 0.134 nan 8.360 nan 0.000 0.397 196 P HA -0.034 nan 4.420 nan 0.000 0.260 196 P C -0.907 176.388 177.300 -0.009 0.000 1.172 196 P CA 0.560 63.676 63.100 0.026 0.000 0.760 196 P CB 0.437 32.150 31.700 0.022 0.000 0.773 197 R N 2.342 122.817 120.500 -0.040 0.000 2.984 197 R HA 0.235 4.575 4.340 -0.000 0.000 0.252 197 R C -1.075 175.111 176.300 -0.190 0.000 1.842 197 R CA -0.541 55.501 56.100 -0.097 0.000 1.389 197 R CB 0.903 31.157 30.300 -0.077 0.000 1.454 197 R HN 0.227 nan 8.270 nan 0.000 0.578 198 V N 1.333 121.135 119.914 -0.187 0.000 2.775 198 V HA 0.570 4.690 4.120 -0.000 0.000 0.299 198 V C 0.481 176.356 176.094 -0.366 0.000 1.062 198 V CA -0.345 61.807 62.300 -0.247 0.000 1.063 198 V CB 1.508 33.234 31.823 -0.161 0.000 0.994 198 V HN 0.686 nan 8.190 nan 0.000 0.483 199 A N 5.922 128.477 122.820 -0.442 0.000 2.402 199 A HA 0.742 5.062 4.320 -0.000 0.000 0.291 199 A C -0.623 176.733 177.584 -0.379 0.000 1.051 199 A CA -0.696 51.020 52.037 -0.534 0.000 0.716 199 A CB 1.199 19.849 19.000 -0.583 0.000 1.223 199 A HN 0.660 nan 8.150 nan 0.000 0.425 200 M N 4.124 123.512 119.600 -0.354 0.000 2.108 200 M HA 0.295 4.775 4.480 -0.000 0.000 0.347 200 M C -0.403 175.786 176.300 -0.184 0.000 1.326 200 M CA 0.251 55.418 55.300 -0.222 0.000 1.126 200 M CB -0.311 32.181 32.600 -0.181 0.000 1.606 200 M HN 0.552 nan 8.290 nan 0.000 0.462 201 L N 1.559 122.674 121.223 -0.180 0.000 2.439 201 L HA 0.620 4.960 4.340 -0.000 0.000 0.261 201 L C 0.781 177.578 176.870 -0.123 0.000 1.153 201 L CA -0.104 54.650 54.840 -0.144 0.000 0.808 201 L CB 1.247 43.134 42.059 -0.288 0.000 1.126 201 L HN 0.853 nan 8.230 nan 0.000 0.460 202 S N -0.421 115.223 115.700 -0.092 0.000 2.714 202 S HA 0.375 4.845 4.470 -0.000 0.000 0.280 202 S C -0.617 173.935 174.600 -0.080 0.000 1.200 202 S CA -0.571 57.525 58.200 -0.173 0.000 0.900 202 S CB 0.708 63.720 63.200 -0.315 0.000 1.235 202 S HN 0.439 nan 8.310 nan 0.000 0.512 203 F N 2.002 121.963 119.950 0.018 0.000 2.639 203 F HA 0.700 5.227 4.527 -0.000 0.000 0.300 203 F C 0.270 176.078 175.800 0.014 0.000 1.109 203 F CA -0.077 57.932 58.000 0.017 0.000 1.335 203 F CB -0.393 38.614 39.000 0.012 0.000 1.014 203 F HN 0.505 nan 8.300 nan 0.000 0.537 204 S N -1.118 114.592 115.700 0.017 0.000 2.570 204 S HA 0.699 5.169 4.470 -0.000 0.000 0.270 204 S C -0.828 173.765 174.600 -0.013 0.000 1.149 204 S CA -0.575 57.653 58.200 0.047 0.000 0.837 204 S CB 1.695 64.921 63.200 0.042 0.000 1.124 204 S HN 0.070 nan 8.310 nan 0.000 0.465 205 T N 2.466 117.005 114.554 -0.025 0.000 2.770 205 T HA 0.473 4.823 4.350 -0.000 0.000 0.283 205 T C -0.503 174.165 174.700 -0.053 0.000 0.988 205 T CA -0.895 61.159 62.100 -0.076 0.000 0.957 205 T CB 0.921 69.665 68.868 -0.207 0.000 0.930 205 T HN 0.765 nan 8.240 nan 0.000 0.443 206 K N 2.296 122.699 120.400 0.006 0.000 3.585 206 K HA -0.282 4.038 4.320 -0.000 0.000 0.272 206 K C 1.160 177.758 176.600 -0.003 0.000 0.828 206 K CA 0.787 57.087 56.287 0.022 0.000 0.631 206 K CB -1.567 30.953 32.500 0.034 0.000 1.636 206 K HN 1.157 nan 8.250 nan 0.000 0.448 207 G N -1.696 107.101 108.800 -0.005 0.000 2.617 207 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.197 207 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.197 207 G C 1.001 175.906 174.900 0.009 0.000 1.017 207 G CA 0.128 45.227 45.100 -0.001 0.000 0.713 207 G HN 0.264 nan 8.290 nan 0.000 0.481 208 S N 0.606 116.310 115.700 0.008 0.000 2.426 208 S HA -0.038 4.432 4.470 -0.000 0.000 0.259 208 S C 1.445 176.080 174.600 0.058 0.000 1.096 208 S CA 2.486 60.703 58.200 0.028 0.000 1.219 208 S CB -0.394 62.830 63.200 0.039 0.000 1.124 208 S HN 1.953 nan 8.310 nan 0.000 0.436 209 A N 0.356 123.232 122.820 0.092 0.000 2.355 209 A HA 0.699 5.019 4.320 -0.000 0.000 0.324 209 A C -0.350 177.292 177.584 0.098 0.000 1.117 209 A CA -0.591 51.530 52.037 0.140 0.000 0.785 209 A CB 1.183 20.373 19.000 0.317 0.000 1.254 209 A HN 0.179 nan 8.150 nan 0.000 0.453 210 K N 1.635 122.088 120.400 0.090 0.000 2.559 210 K HA 0.529 4.849 4.320 -0.000 0.000 0.249 210 K C -0.892 175.755 176.600 0.077 0.000 0.958 210 K CA -0.054 56.267 56.287 0.057 0.000 0.901 210 K CB 1.498 34.018 32.500 0.034 0.000 1.124 210 K HN 0.961 nan 8.250 nan 0.000 0.437 211 S N 0.750 116.501 115.700 0.085 0.000 2.720 211 S HA 0.337 4.807 4.470 -0.000 0.000 0.287 211 S C 0.434 175.071 174.600 0.061 0.000 1.168 211 S CA -0.808 57.453 58.200 0.101 0.000 0.832 211 S CB 1.237 64.559 63.200 0.203 0.000 1.166 211 S HN 0.381 nan 8.310 nan 0.000 0.493 212 D N 1.002 121.440 120.400 0.063 0.000 2.104 212 D HA -0.105 4.535 4.640 -0.000 0.000 0.194 212 D C 1.537 177.849 176.300 0.020 0.000 0.994 212 D CA 1.762 55.784 54.000 0.037 0.000 0.830 212 D CB -0.378 40.446 40.800 0.041 0.000 0.959 212 D HN 0.666 nan 8.370 nan 0.000 0.452 213 E N -0.059 120.170 120.200 0.049 0.000 2.130 213 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 213 E C 2.200 178.708 176.600 -0.154 0.000 0.998 213 E CA 1.913 58.312 56.400 -0.002 0.000 0.806 213 E CB -0.388 29.391 29.700 0.131 0.000 0.738 213 E HN 0.463 nan 8.360 nan 0.000 0.459 214 T N -1.982 112.459 114.554 -0.189 0.000 2.978 214 T HA -0.013 4.337 4.350 -0.000 0.000 0.262 214 T C 1.801 176.429 174.700 -0.120 0.000 1.063 214 T CA 0.841 62.794 62.100 -0.246 0.000 1.140 214 T CB -0.036 68.701 68.868 -0.219 0.000 0.886 214 T HN -0.100 nan 8.240 nan 0.000 0.470 215 E N 1.625 121.786 120.200 -0.065 0.000 2.072 215 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 215 E C 2.143 178.719 176.600 -0.039 0.000 0.985 215 E CA 0.910 57.287 56.400 -0.039 0.000 0.801 215 E CB -0.289 29.402 29.700 -0.016 0.000 0.750 215 E HN 0.640 nan 8.360 nan 0.000 0.452 216 K N 0.086 120.463 120.400 -0.038 0.000 2.059 216 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 216 K C 1.846 178.422 176.600 -0.041 0.000 1.050 216 K CA 1.891 58.160 56.287 -0.030 0.000 0.927 216 K CB -0.174 32.312 32.500 -0.022 0.000 0.714 216 K HN 0.053 nan 8.250 nan 0.000 0.447 217 V N 0.962 120.837 119.914 -0.064 0.000 2.379 217 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 217 V C 2.490 178.545 176.094 -0.065 0.000 1.044 217 V CA 1.744 64.001 62.300 -0.071 0.000 1.036 217 V CB -0.642 31.120 31.823 -0.102 0.000 0.664 217 V HN 0.524 nan 8.190 nan 0.000 0.453 218 A N 0.163 122.947 122.820 -0.061 0.000 1.908 218 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 218 A C 1.975 179.536 177.584 -0.038 0.000 1.181 218 A CA 2.236 54.246 52.037 -0.045 0.000 0.627 218 A CB -0.668 18.311 19.000 -0.036 0.000 0.818 218 A HN 0.533 nan 8.150 nan 0.000 0.445 219 D N -0.075 120.305 120.400 -0.033 0.000 2.144 219 D HA -0.027 4.613 4.640 -0.000 0.000 0.199 219 D C 2.239 178.522 176.300 -0.029 0.000 0.984 219 D CA 1.429 55.414 54.000 -0.026 0.000 0.834 219 D CB -0.477 40.311 40.800 -0.019 0.000 0.955 219 D HN 0.426 nan 8.370 nan 0.000 0.465 220 A N 0.614 123.413 122.820 -0.034 0.000 1.908 220 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 220 A C 2.491 180.048 177.584 -0.045 0.000 1.181 220 A CA 1.448 53.464 52.037 -0.036 0.000 0.627 220 A CB -0.748 18.228 19.000 -0.039 0.000 0.818 220 A HN 0.169 nan 8.150 nan 0.000 0.445 221 V N 0.343 120.224 119.914 -0.057 0.000 2.407 221 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 221 V C 2.499 178.563 176.094 -0.050 0.000 1.055 221 V CA 2.087 64.347 62.300 -0.068 0.000 1.049 221 V CB -0.664 31.112 31.823 -0.078 0.000 0.662 221 V HN 0.436 nan 8.190 nan 0.000 0.455 222 K N 0.270 120.648 120.400 -0.037 0.000 1.985 222 K HA -0.087 4.233 4.320 -0.000 0.000 0.210 222 K C 2.101 178.686 176.600 -0.026 0.000 1.047 222 K CA 1.743 58.013 56.287 -0.028 0.000 0.932 222 K CB -0.657 31.830 32.500 -0.021 0.000 0.716 222 K HN 0.418 nan 8.250 nan 0.000 0.439 223 I N 1.398 121.954 120.570 -0.024 0.000 2.087 223 I HA -0.349 3.821 4.170 -0.000 0.000 0.240 223 I C 2.611 178.715 176.117 -0.022 0.000 1.054 223 I CA 1.684 62.972 61.300 -0.019 0.000 1.311 223 I CB -0.636 37.354 38.000 -0.017 0.000 1.024 223 I HN 0.115 nan 8.210 nan 0.000 0.402 224 A N 0.647 123.450 122.820 -0.029 0.000 1.883 224 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 224 A C 2.362 179.926 177.584 -0.032 0.000 1.186 224 A CA 1.930 53.948 52.037 -0.031 0.000 0.624 224 A CB -0.583 18.391 19.000 -0.043 0.000 0.822 224 A HN 0.357 nan 8.150 nan 0.000 0.444 225 K N -0.926 119.451 120.400 -0.038 0.000 2.147 225 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 225 K C 2.141 178.726 176.600 -0.025 0.000 1.049 225 K CA 1.214 57.480 56.287 -0.035 0.000 0.936 225 K CB -0.042 32.434 32.500 -0.039 0.000 0.722 225 K HN 0.500 nan 8.250 nan 0.000 0.446 226 E N 1.123 121.311 120.200 -0.021 0.000 2.033 226 E HA -0.149 4.201 4.350 -0.000 0.000 0.189 226 E C 1.945 178.537 176.600 -0.014 0.000 0.979 226 E CA 1.020 57.410 56.400 -0.016 0.000 0.802 226 E CB 0.163 29.855 29.700 -0.014 0.000 0.763 226 E HN -0.008 nan 8.360 nan 0.000 0.449 227 K N 0.350 120.742 120.400 -0.014 0.000 2.147 227 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 227 K C 0.082 176.676 176.600 -0.011 0.000 1.049 227 K CA 1.058 57.338 56.287 -0.011 0.000 0.936 227 K CB 0.046 32.540 32.500 -0.010 0.000 0.722 227 K HN 0.067 nan 8.250 nan 0.000 0.446 228 A N 0.926 123.737 122.820 -0.014 0.000 3.216 228 A HA 0.362 4.682 4.320 -0.000 0.000 0.321 228 A C -2.248 175.325 177.584 -0.018 0.000 1.042 228 A CA -1.088 50.940 52.037 -0.014 0.000 0.838 228 A CB 1.016 20.008 19.000 -0.014 0.000 1.136 228 A HN -0.063 nan 8.150 nan 0.000 0.483 229 P HA -0.266 nan 4.420 nan 0.000 0.217 229 P C 1.107 178.396 177.300 -0.018 0.000 1.162 229 P CA 2.152 65.241 63.100 -0.017 0.000 0.901 229 P CB 0.287 31.980 31.700 -0.013 0.000 0.793 230 E N -0.629 119.562 120.200 -0.014 0.000 2.268 230 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 230 E C 0.993 177.583 176.600 -0.017 0.000 0.995 230 E CA 0.307 56.700 56.400 -0.013 0.000 0.836 230 E CB -1.238 28.457 29.700 -0.008 0.000 0.763 230 E HN 0.192 nan 8.360 nan 0.000 0.491 231 L N 2.657 123.868 121.223 -0.021 0.000 2.477 231 L HA 0.087 4.427 4.340 -0.000 0.000 0.272 231 L C -0.663 176.182 176.870 -0.042 0.000 1.157 231 L CA 0.553 55.377 54.840 -0.027 0.000 0.889 231 L CB 0.301 42.344 42.059 -0.027 0.000 1.158 231 L HN 0.022 nan 8.230 nan 0.000 0.473 232 T N 7.609 122.136 114.554 -0.044 0.000 2.840 232 T HA 0.368 4.718 4.350 -0.000 0.000 0.276 232 T C -0.079 174.563 174.700 -0.097 0.000 0.912 232 T CA -0.174 61.889 62.100 -0.060 0.000 1.116 232 T CB -0.471 68.368 68.868 -0.050 0.000 0.895 232 T HN 0.471 nan 8.240 nan 0.000 0.570 233 L N 1.188 122.341 121.223 -0.117 0.000 2.526 233 L HA 0.783 5.122 4.340 -0.000 0.000 0.263 233 L C -1.641 175.108 176.870 -0.202 0.000 0.943 233 L CA -0.686 54.047 54.840 -0.179 0.000 0.859 233 L CB 2.246 44.211 42.059 -0.157 0.000 1.313 233 L HN 0.185 nan 8.230 nan 0.000 0.406 234 D N 1.478 121.684 120.400 -0.324 0.000 2.423 234 D HA 0.845 5.485 4.640 -0.000 0.000 0.235 234 D C -0.861 175.113 176.300 -0.543 0.000 1.011 234 D CA 0.057 53.860 54.000 -0.329 0.000 0.963 234 D CB 2.844 43.495 40.800 -0.247 0.000 1.349 234 D HN 1.026 nan 8.370 nan 0.000 0.508 235 G N -0.010 108.579 108.800 -0.353 0.000 2.672 235 G HA2 0.503 4.463 3.960 -0.000 0.000 0.292 235 G HA3 0.503 4.463 3.960 -0.000 0.000 0.292 235 G C -0.882 173.990 174.900 -0.047 0.000 1.375 235 G CA -0.521 44.387 45.100 -0.320 0.000 0.890 235 G HN 0.551 nan 8.290 nan 0.000 0.476 236 E N -0.313 119.872 120.200 -0.026 0.000 2.432 236 E HA -0.163 4.187 4.350 -0.000 0.000 0.212 236 E C -1.398 175.397 176.600 0.325 0.000 1.268 236 E CA -0.029 56.410 56.400 0.066 0.000 0.692 236 E CB -1.245 28.469 29.700 0.022 0.000 1.169 236 E HN 0.395 nan 8.360 nan 0.000 0.411 237 F N 0.465 120.351 119.950 -0.107 0.000 2.541 237 F HA 0.456 4.983 4.527 -0.000 0.000 0.331 237 F C 1.192 176.951 175.800 -0.067 0.000 1.057 237 F CA -1.179 56.769 58.000 -0.086 0.000 0.975 237 F CB 1.621 40.561 39.000 -0.100 0.000 1.246 237 F HN 0.116 nan 8.300 nan 0.000 0.484 238 Q N 0.478 120.338 119.800 0.101 0.000 2.204 238 Q HA 0.187 4.527 4.340 -0.000 0.000 0.254 238 Q C 0.384 176.457 176.000 0.123 0.000 0.981 238 Q CA -0.795 55.064 55.803 0.093 0.000 0.897 238 Q CB 1.521 30.294 28.738 0.059 0.000 1.273 238 Q HN 0.650 nan 8.270 nan 0.000 0.464 239 F N 1.625 121.580 119.950 0.009 0.000 2.192 239 F HA -0.283 4.244 4.527 -0.000 0.000 0.301 239 F C 1.290 177.152 175.800 0.104 0.000 1.079 239 F CA 1.825 59.836 58.000 0.017 0.000 1.303 239 F CB 0.064 39.010 39.000 -0.090 0.000 1.024 239 F HN 0.673 nan 8.300 nan 0.000 0.494 240 D N 0.409 120.832 120.400 0.038 0.000 2.120 240 D HA -0.278 4.362 4.640 -0.000 0.000 0.191 240 D C 2.390 178.651 176.300 -0.065 0.000 0.994 240 D CA 1.841 55.843 54.000 0.003 0.000 0.838 240 D CB -0.955 39.850 40.800 0.009 0.000 0.976 240 D HN 0.345 nan 8.370 nan 0.000 0.447 241 A N 1.171 123.926 122.820 -0.107 0.000 1.997 241 A HA -0.145 4.174 4.320 -0.000 0.000 0.221 241 A C 2.286 179.837 177.584 -0.055 0.000 1.172 241 A CA 2.681 54.590 52.037 -0.213 0.000 0.645 241 A CB -0.615 18.064 19.000 -0.536 0.000 0.813 241 A HN 0.321 nan 8.150 nan 0.000 0.454 242 A N -2.686 120.178 122.820 0.072 0.000 2.021 242 A HA 0.280 4.600 4.320 -0.000 0.000 0.216 242 A C 1.850 179.454 177.584 0.034 0.000 1.163 242 A CA 1.270 53.393 52.037 0.144 0.000 0.676 242 A CB -0.340 18.719 19.000 0.099 0.000 0.818 242 A HN 0.557 nan 8.150 nan 0.000 0.453 243 F N -0.721 119.040 119.950 -0.314 0.000 2.500 243 F HA 0.282 4.809 4.527 -0.000 0.000 0.285 243 F C 0.699 176.422 175.800 -0.128 0.000 1.088 243 F CA 0.578 58.401 58.000 -0.295 0.000 1.432 243 F CB 0.685 39.271 39.000 -0.689 0.000 1.131 243 F HN -0.005 nan 8.300 nan 0.000 0.582 244 V N 1.874 121.721 119.914 -0.112 0.000 2.357 244 V HA 0.391 4.511 4.120 -0.000 0.000 0.284 244 V C -1.910 174.126 176.094 -0.096 0.000 1.018 244 V CA -2.073 60.146 62.300 -0.135 0.000 0.841 244 V CB 1.582 33.384 31.823 -0.036 0.000 0.991 244 V HN -0.052 nan 8.190 nan 0.000 0.437 245 P HA -0.149 nan 4.420 nan 0.000 0.216 245 P C 1.868 179.133 177.300 -0.059 0.000 1.154 245 P CA 2.168 65.225 63.100 -0.072 0.000 0.865 245 P CB 0.240 31.900 31.700 -0.066 0.000 0.789 246 S N -0.655 115.014 115.700 -0.051 0.000 2.365 246 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 246 S C 1.941 176.511 174.600 -0.049 0.000 1.039 246 S CA 1.699 59.875 58.200 -0.040 0.000 1.033 246 S CB -1.404 61.779 63.200 -0.027 0.000 0.887 246 S HN 0.001 nan 8.310 nan 0.000 0.447 247 V N 1.901 121.781 119.914 -0.055 0.000 2.759 247 V HA -0.105 4.015 4.120 -0.000 0.000 0.256 247 V C 2.508 178.531 176.094 -0.117 0.000 1.080 247 V CA 1.288 63.544 62.300 -0.073 0.000 1.101 247 V CB -1.401 30.384 31.823 -0.063 0.000 0.698 247 V HN 0.526 nan 8.190 nan 0.000 0.477 248 A N 1.478 124.229 122.820 -0.115 0.000 1.855 248 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 248 A C 2.276 179.787 177.584 -0.122 0.000 1.191 248 A CA 1.675 53.624 52.037 -0.145 0.000 0.613 248 A CB -0.496 18.454 19.000 -0.083 0.000 0.829 248 A HN 0.731 nan 8.150 nan 0.000 0.442 249 E N -1.085 119.068 120.200 -0.079 0.000 2.338 249 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 249 E C 1.797 178.358 176.600 -0.065 0.000 1.007 249 E CA 1.059 57.422 56.400 -0.061 0.000 0.849 249 E CB -0.044 29.631 29.700 -0.043 0.000 0.774 249 E HN 0.347 nan 8.360 nan 0.000 0.506 250 K N 1.339 121.695 120.400 -0.074 0.000 2.054 250 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 250 K C 2.013 178.561 176.600 -0.085 0.000 1.031 250 K CA 0.955 57.203 56.287 -0.066 0.000 0.952 250 K CB -0.130 32.336 32.500 -0.056 0.000 0.775 250 K HN -0.079 nan 8.250 nan 0.000 0.447 251 K N 0.203 120.533 120.400 -0.117 0.000 2.103 251 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 251 K C -0.000 176.496 176.600 -0.173 0.000 1.048 251 K CA 1.275 57.473 56.287 -0.148 0.000 0.930 251 K CB 0.069 32.449 32.500 -0.200 0.000 0.716 251 K HN 0.270 nan 8.250 nan 0.000 0.444 252 A N 0.467 123.169 122.820 -0.197 0.000 2.664 252 A HA 0.268 4.588 4.320 -0.000 0.000 0.300 252 A C -2.788 174.731 177.584 -0.107 0.000 1.210 252 A CA -1.176 50.762 52.037 -0.166 0.000 0.863 252 A CB 0.397 19.247 19.000 -0.250 0.000 1.464 252 A HN -0.063 nan 8.150 nan 0.000 0.438 253 P HA 0.482 nan 4.420 nan 0.000 0.289 253 P C -0.183 177.111 177.300 -0.010 0.000 1.299 253 P CA 0.490 63.569 63.100 -0.034 0.000 0.766 253 P CB 0.610 32.291 31.700 -0.032 0.000 1.226 254 D N -3.677 116.722 120.400 -0.001 0.000 2.880 254 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 254 D C 0.254 176.568 176.300 0.022 0.000 1.059 254 D CA 1.767 55.770 54.000 0.006 0.000 1.019 254 D CB -1.797 39.005 40.800 0.003 0.000 1.112 254 D HN 0.396 nan 8.370 nan 0.000 0.424 255 S N -0.619 115.107 115.700 0.045 0.000 2.584 255 S HA 0.243 4.713 4.470 -0.000 0.000 0.273 255 S C 1.270 175.908 174.600 0.063 0.000 1.311 255 S CA -0.390 57.863 58.200 0.088 0.000 1.034 255 S CB 1.413 64.747 63.200 0.223 0.000 0.939 255 S HN 0.178 nan 8.310 nan 0.000 0.513 256 E N 2.094 122.313 120.200 0.032 0.000 2.097 256 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 256 E C 0.236 176.838 176.600 0.004 0.000 1.000 256 E CA 0.900 57.300 56.400 -0.001 0.000 0.804 256 E CB -0.011 29.668 29.700 -0.035 0.000 0.740 256 E HN 0.567 nan 8.360 nan 0.000 0.454 257 I N 1.900 122.481 120.570 0.019 0.000 2.452 257 I HA -0.019 4.151 4.170 -0.000 0.000 0.287 257 I C 0.417 176.599 176.117 0.109 0.000 1.079 257 I CA 0.675 61.997 61.300 0.037 0.000 1.387 257 I CB 0.764 38.773 38.000 0.015 0.000 1.404 257 I HN -0.029 nan 8.210 nan 0.000 0.522 258 K N 4.821 125.244 120.400 0.040 0.000 3.082 258 K HA 0.293 4.613 4.320 -0.000 0.000 0.203 258 K C 0.836 177.431 176.600 -0.009 0.000 1.177 258 K CA -0.179 56.118 56.287 0.017 0.000 1.041 258 K CB 0.670 33.169 32.500 -0.003 0.000 1.312 258 K HN 0.926 nan 8.250 nan 0.000 0.526 259 G N 2.937 111.743 108.800 0.010 0.000 2.225 259 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.267 259 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.267 259 G C -0.179 174.673 174.900 -0.080 0.000 1.024 259 G CA 0.766 45.842 45.100 -0.040 0.000 0.784 259 G HN 0.670 nan 8.290 nan 0.000 0.507 260 D N -1.155 119.213 120.400 -0.052 0.000 2.957 260 D HA 0.571 5.211 4.640 -0.000 0.000 0.352 260 D C 0.628 176.895 176.300 -0.056 0.000 1.352 260 D CA 0.168 54.141 54.000 -0.046 0.000 0.831 260 D CB 0.163 40.948 40.800 -0.025 0.000 1.147 260 D HN 0.751 nan 8.370 nan 0.000 0.467 261 A N 0.986 123.724 122.820 -0.136 0.000 2.340 261 A HA 0.505 4.825 4.320 -0.000 0.000 0.268 261 A C 0.752 178.166 177.584 -0.282 0.000 1.100 261 A CA -0.663 51.149 52.037 -0.374 0.000 0.803 261 A CB 0.231 18.743 19.000 -0.812 0.000 1.043 261 A HN 0.518 nan 8.150 nan 0.000 0.488 262 N N 0.044 118.634 118.700 -0.184 0.000 2.307 262 N HA 0.329 5.069 4.740 -0.000 0.000 0.248 262 N C -1.260 174.403 175.510 0.255 0.000 1.322 262 N CA -0.267 52.946 53.050 0.272 0.000 0.861 262 N CB 1.079 39.780 38.487 0.356 0.000 1.303 262 N HN 0.223 nan 8.380 nan 0.000 0.498 263 V N 1.653 121.498 119.914 -0.116 0.000 2.610 263 V HA 0.362 4.482 4.120 -0.000 0.000 0.288 263 V C -1.654 174.320 176.094 -0.199 0.000 1.055 263 V CA -0.584 61.753 62.300 0.061 0.000 0.902 263 V CB 0.846 32.676 31.823 0.012 0.000 1.030 263 V HN 0.122 nan 8.190 nan 0.000 0.448 264 F N 3.860 123.842 119.950 0.054 0.000 2.347 264 F HA 0.535 5.062 4.527 -0.000 0.000 0.366 264 F C 0.235 175.957 175.800 -0.130 0.000 1.107 264 F CA -1.004 56.902 58.000 -0.158 0.000 1.058 264 F CB 1.677 40.444 39.000 -0.387 0.000 1.236 264 F HN 0.183 nan 8.300 nan 0.000 0.456 265 V N 4.963 124.865 119.914 -0.020 0.000 2.389 265 V HA 0.148 4.268 4.120 -0.000 0.000 0.264 265 V C 0.037 176.107 176.094 -0.040 0.000 1.049 265 V CA -0.516 61.811 62.300 0.045 0.000 0.932 265 V CB -0.338 31.483 31.823 -0.003 0.000 1.011 265 V HN 0.376 nan 8.190 nan 0.000 0.475 266 F N 7.609 127.544 119.950 -0.025 0.000 2.429 266 F HA 0.328 4.855 4.527 -0.000 0.000 0.348 266 F C -0.526 175.264 175.800 -0.017 0.000 1.109 266 F CA -1.989 55.990 58.000 -0.035 0.000 1.232 266 F CB 0.642 39.611 39.000 -0.052 0.000 1.157 266 F HN 0.356 nan 8.300 nan 0.000 0.564 267 P HA -0.046 nan 4.420 nan 0.000 0.226 267 P C -0.289 177.063 177.300 0.086 0.000 1.153 267 P CA 0.874 64.010 63.100 0.061 0.000 0.777 267 P CB 0.405 32.114 31.700 0.013 0.000 0.794 268 S N -2.204 113.572 115.700 0.126 0.000 2.611 268 S HA 0.250 4.720 4.470 -0.000 0.000 0.268 268 S C 0.304 174.955 174.600 0.085 0.000 1.156 268 S CA -0.801 57.455 58.200 0.093 0.000 0.817 268 S CB 0.768 64.015 63.200 0.079 0.000 1.122 268 S HN -0.107 nan 8.310 nan 0.000 0.466 269 L N 1.370 122.626 121.223 0.054 0.000 2.201 269 L HA 0.149 4.488 4.340 -0.000 0.000 0.212 269 L C 2.261 179.134 176.870 0.005 0.000 1.105 269 L CA 1.888 56.745 54.840 0.028 0.000 0.775 269 L CB -0.944 41.134 42.059 0.032 0.000 0.913 269 L HN 0.880 nan 8.230 nan 0.000 0.440 270 E N -0.476 119.737 120.200 0.020 0.000 2.047 270 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 270 E C 2.175 178.774 176.600 -0.002 0.000 0.987 270 E CA 1.108 57.511 56.400 0.006 0.000 0.799 270 E CB -0.289 29.424 29.700 0.021 0.000 0.752 270 E HN 0.642 nan 8.360 nan 0.000 0.449 271 A N 1.350 124.201 122.820 0.052 0.000 1.855 271 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 271 A C 2.473 180.050 177.584 -0.012 0.000 1.191 271 A CA 1.702 53.811 52.037 0.121 0.000 0.613 271 A CB -1.196 17.958 19.000 0.258 0.000 0.829 271 A HN 0.349 nan 8.150 nan 0.000 0.442 272 G N -0.254 108.444 108.800 -0.170 0.000 2.422 272 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 272 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 272 G C 1.586 176.154 174.900 -0.553 0.000 1.146 272 G CA 1.112 45.715 45.100 -0.828 0.000 0.769 272 G HN 0.579 nan 8.290 nan 0.000 0.547 273 N N 0.680 119.234 118.700 -0.245 0.000 2.080 273 N HA -0.050 4.690 4.740 -0.000 0.000 0.189 273 N C 2.397 177.726 175.510 -0.302 0.000 1.036 273 N CA 1.074 54.029 53.050 -0.159 0.000 0.846 273 N CB -0.157 38.288 38.487 -0.070 0.000 1.015 273 N HN 0.334 nan 8.380 nan 0.000 0.423 274 I N 0.929 121.360 120.570 -0.231 0.000 2.264 274 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 274 I C 2.520 178.476 176.117 -0.269 0.000 1.111 274 I CA 1.113 62.276 61.300 -0.229 0.000 1.382 274 I CB -0.749 37.173 38.000 -0.131 0.000 1.060 274 I HN 0.211 nan 8.210 nan 0.000 0.418 275 G N 1.377 110.014 108.800 -0.271 0.000 2.511 275 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.216 275 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.216 275 G C 1.599 176.403 174.900 -0.160 0.000 1.218 275 G CA 1.256 46.225 45.100 -0.217 0.000 0.788 275 G HN 0.541 nan 8.290 nan 0.000 0.560 276 Y N 1.323 121.458 120.300 -0.276 0.000 2.274 276 Y HA 0.047 4.597 4.550 -0.000 0.000 0.290 276 Y C 2.566 178.301 175.900 -0.275 0.000 1.145 276 Y CA 1.814 59.764 58.100 -0.251 0.000 1.203 276 Y CB -0.334 37.787 38.460 -0.565 0.000 0.984 276 Y HN 0.161 nan 8.280 nan 0.000 0.533 277 K N 0.738 120.504 120.400 -1.056 0.000 2.025 277 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 277 K C 2.120 178.503 176.600 -0.362 0.000 1.049 277 K CA 1.924 57.723 56.287 -0.813 0.000 0.933 277 K CB -0.293 31.749 32.500 -0.763 0.000 0.714 277 K HN 0.388 nan 8.250 nan 0.000 0.438 278 I N 1.156 121.557 120.570 -0.282 0.000 2.226 278 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 278 I C 2.492 178.524 176.117 -0.141 0.000 1.100 278 I CA 1.068 62.262 61.300 -0.177 0.000 1.374 278 I CB -0.380 37.524 38.000 -0.160 0.000 1.057 278 I HN 0.170 nan 8.210 nan 0.000 0.413 279 A N 0.085 122.806 122.820 -0.165 0.000 1.933 279 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 279 A C 2.300 179.862 177.584 -0.037 0.000 1.175 279 A CA 1.975 53.912 52.037 -0.166 0.000 0.628 279 A CB -0.624 18.212 19.000 -0.273 0.000 0.814 279 A HN 0.564 nan 8.150 nan 0.000 0.444 280 Q N -1.115 118.656 119.800 -0.048 0.000 1.969 280 Q HA -0.168 4.172 4.340 -0.000 0.000 0.198 280 Q C 2.228 178.246 176.000 0.031 0.000 0.978 280 Q CA 1.328 57.156 55.803 0.041 0.000 0.830 280 Q CB -0.131 28.626 28.738 0.032 0.000 0.896 280 Q HN 0.403 nan 8.270 nan 0.000 0.431 281 R N 0.211 120.693 120.500 -0.030 0.000 2.092 281 R HA 0.031 4.371 4.340 -0.000 0.000 0.231 281 R C 2.145 178.442 176.300 -0.005 0.000 1.119 281 R CA 1.192 57.279 56.100 -0.021 0.000 0.970 281 R CB -0.339 29.930 30.300 -0.051 0.000 0.864 281 R HN 0.358 nan 8.270 nan 0.000 0.440 282 L N -2.003 119.214 121.223 -0.009 0.000 2.200 282 L HA 0.164 4.504 4.340 -0.000 0.000 0.200 282 L C 2.042 178.944 176.870 0.054 0.000 1.072 282 L CA 1.163 56.008 54.840 0.008 0.000 0.787 282 L CB -0.616 41.435 42.059 -0.015 0.000 0.957 282 L HN 0.318 nan 8.230 nan 0.000 0.459 283 G N -0.689 108.167 108.800 0.094 0.000 2.848 283 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.208 283 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.208 283 G C 0.483 175.540 174.900 0.261 0.000 1.152 283 G CA -0.087 45.150 45.100 0.229 0.000 0.789 283 G HN 0.526 nan 8.290 nan 0.000 0.531 284 N N -0.903 117.887 118.700 0.149 0.000 2.738 284 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 284 N C -0.770 174.754 175.510 0.024 0.000 1.047 284 N CA 0.869 53.959 53.050 0.065 0.000 0.707 284 N CB -1.468 37.023 38.487 0.005 0.000 0.937 284 N HN 0.312 nan 8.380 nan 0.000 0.545 285 F N 1.059 120.997 119.950 -0.020 0.000 2.425 285 F HA 0.280 4.807 4.527 -0.000 0.000 0.331 285 F C 1.240 177.021 175.800 -0.031 0.000 1.085 285 F CA -0.626 57.353 58.000 -0.034 0.000 1.028 285 F CB 1.015 39.979 39.000 -0.060 0.000 1.177 285 F HN -0.109 nan 8.300 nan 0.000 0.487 286 E N 1.884 122.150 120.200 0.110 0.000 2.229 286 E HA 0.537 4.887 4.350 -0.000 0.000 0.283 286 E C -0.882 175.773 176.600 0.093 0.000 1.030 286 E CA -0.571 55.874 56.400 0.074 0.000 0.836 286 E CB 1.192 30.900 29.700 0.013 0.000 1.068 286 E HN 0.549 nan 8.360 nan 0.000 0.401 287 A N 3.398 126.291 122.820 0.122 0.000 2.291 287 A HA 0.379 4.699 4.320 -0.000 0.000 0.311 287 A C -0.389 177.279 177.584 0.141 0.000 1.224 287 A CA -0.706 51.417 52.037 0.143 0.000 0.821 287 A CB 0.785 19.950 19.000 0.275 0.000 1.172 287 A HN 0.421 nan 8.150 nan 0.000 0.494 288 V N 3.157 123.104 119.914 0.056 0.000 2.432 288 V HA 0.427 4.547 4.120 -0.000 0.000 0.271 288 V C 1.492 177.475 176.094 -0.185 0.000 1.046 288 V CA 0.126 62.447 62.300 0.035 0.000 0.945 288 V CB 0.587 32.458 31.823 0.080 0.000 0.992 288 V HN 1.152 nan 8.190 nan 0.000 0.471 289 G N 6.977 115.660 108.800 -0.195 0.000 3.168 289 G HA2 0.015 3.975 3.960 -0.000 0.000 0.238 289 G HA3 0.015 3.975 3.960 -0.000 0.000 0.238 289 G C -2.049 172.233 174.900 -1.030 0.000 1.256 289 G CA -0.535 44.285 45.100 -0.467 0.000 0.872 289 G HN 0.670 nan 8.290 nan 0.000 0.609 290 P HA 0.048 nan 4.420 nan 0.000 0.261 290 P C -0.405 176.642 177.300 -0.422 0.000 1.183 290 P CA 0.385 62.969 63.100 -0.860 0.000 0.761 290 P CB 0.561 32.063 31.700 -0.330 0.000 0.785 291 I N 4.832 125.205 120.570 -0.329 0.000 2.382 291 I HA 0.276 4.446 4.170 -0.000 0.000 0.285 291 I C 0.941 177.020 176.117 -0.063 0.000 1.007 291 I CA -0.929 60.292 61.300 -0.132 0.000 1.142 291 I CB 0.988 38.961 38.000 -0.044 0.000 1.289 291 I HN 0.259 nan 8.210 nan 0.000 0.453 292 L N 6.360 127.555 121.223 -0.046 0.000 2.472 292 L HA 0.272 4.612 4.340 -0.000 0.000 0.260 292 L C 0.461 177.332 176.870 0.002 0.000 1.209 292 L CA -0.158 54.670 54.840 -0.020 0.000 0.817 292 L CB 0.490 42.532 42.059 -0.029 0.000 1.106 292 L HN 0.642 nan 8.230 nan 0.000 0.479 293 Q N -0.057 119.751 119.800 0.013 0.000 2.482 293 Q HA 0.539 4.879 4.340 -0.000 0.000 0.286 293 Q C 0.104 176.114 176.000 0.017 0.000 1.007 293 Q CA -0.339 55.478 55.803 0.023 0.000 0.801 293 Q CB 2.024 30.788 28.738 0.043 0.000 1.455 293 Q HN 0.735 nan 8.270 nan 0.000 0.398 294 G N 0.257 109.066 108.800 0.016 0.000 2.176 294 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.253 294 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.253 294 G C -0.087 174.816 174.900 0.005 0.000 0.979 294 G CA 0.284 45.391 45.100 0.012 0.000 0.641 294 G HN 0.445 nan 8.290 nan 0.000 0.530 295 L N 0.305 121.527 121.223 -0.001 0.000 2.456 295 L HA 0.367 4.707 4.340 -0.000 0.000 0.257 295 L C 1.695 178.565 176.870 -0.000 0.000 1.162 295 L CA -0.912 53.925 54.840 -0.006 0.000 0.808 295 L CB 0.273 42.320 42.059 -0.018 0.000 1.136 295 L HN -0.046 nan 8.230 nan 0.000 0.466 296 N N 0.715 119.419 118.700 0.008 0.000 2.244 296 N HA -0.030 4.710 4.740 -0.000 0.000 0.183 296 N C -0.124 175.392 175.510 0.011 0.000 1.016 296 N CA 1.405 54.466 53.050 0.019 0.000 0.866 296 N CB 0.040 38.555 38.487 0.047 0.000 0.980 296 N HN 0.450 nan 8.380 nan 0.000 0.430 297 M N -0.575 119.027 119.600 0.004 0.000 2.446 297 M HA 0.359 4.839 4.480 -0.000 0.000 0.294 297 M C -2.648 173.632 176.300 -0.034 0.000 1.158 297 M CA -1.794 53.499 55.300 -0.013 0.000 0.899 297 M CB 2.873 35.472 32.600 -0.002 0.000 1.687 297 M HN -0.304 nan 8.290 nan 0.000 0.455 298 P HA 0.147 nan 4.420 nan 0.000 0.262 298 P C -1.285 175.962 177.300 -0.089 0.000 1.182 298 P CA -0.055 63.007 63.100 -0.065 0.000 0.761 298 P CB 0.338 31.994 31.700 -0.074 0.000 0.795 299 V N 4.382 124.243 119.914 -0.088 0.000 2.817 299 V HA 0.425 4.545 4.120 -0.000 0.000 0.303 299 V C -0.516 175.520 176.094 -0.096 0.000 1.151 299 V CA -0.561 61.674 62.300 -0.108 0.000 0.929 299 V CB 2.364 34.126 31.823 -0.102 0.000 1.030 299 V HN 0.506 nan 8.190 nan 0.000 0.427 300 N N 1.718 120.351 118.700 -0.112 0.000 2.329 300 N HA 0.428 5.168 4.740 -0.000 0.000 0.282 300 N C -1.713 173.747 175.510 -0.083 0.000 1.198 300 N CA -0.551 52.444 53.050 -0.091 0.000 0.790 300 N CB 2.986 41.420 38.487 -0.088 0.000 1.579 300 N HN 0.878 nan 8.380 nan 0.000 0.475 301 D N 1.128 121.489 120.400 -0.065 0.000 2.349 301 D HA 0.405 5.045 4.640 -0.000 0.000 0.232 301 D C -0.397 175.886 176.300 -0.029 0.000 1.071 301 D CA -0.360 53.617 54.000 -0.039 0.000 0.832 301 D CB 0.833 41.617 40.800 -0.025 0.000 1.086 301 D HN 0.271 nan 8.370 nan 0.000 0.504 302 L N 2.121 123.343 121.223 -0.001 0.000 2.456 302 L HA 0.332 4.671 4.340 -0.000 0.000 0.257 302 L C 0.730 177.619 176.870 0.032 0.000 1.162 302 L CA -0.649 54.200 54.840 0.016 0.000 0.808 302 L CB 1.327 43.411 42.059 0.042 0.000 1.136 302 L HN 0.377 nan 8.230 nan 0.000 0.466 303 S N 0.608 116.332 115.700 0.039 0.000 2.562 303 S HA 0.345 4.815 4.470 -0.000 0.000 0.275 303 S C 0.015 174.647 174.600 0.053 0.000 1.281 303 S CA -0.678 57.554 58.200 0.054 0.000 1.045 303 S CB 0.848 64.088 63.200 0.068 0.000 0.962 303 S HN 0.478 nan 8.310 nan 0.000 0.503 304 R N 2.069 122.601 120.500 0.052 0.000 2.784 304 R HA 0.382 4.722 4.340 -0.000 0.000 0.266 304 R C 1.308 177.632 176.300 0.040 0.000 1.044 304 R CA 1.481 57.606 56.100 0.042 0.000 1.151 304 R CB -0.138 30.183 30.300 0.034 0.000 1.037 304 R HN 1.053 nan 8.270 nan 0.000 0.478 305 G N 1.675 110.494 108.800 0.031 0.000 2.366 305 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.299 305 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.299 305 G C 0.390 175.313 174.900 0.038 0.000 1.020 305 G CA 0.424 45.542 45.100 0.031 0.000 1.026 305 G HN 0.783 nan 8.290 nan 0.000 0.512 306 C N -1.402 117.923 119.300 0.041 0.000 2.555 306 C HA 0.861 5.321 4.460 -0.000 0.000 0.364 306 C C 0.764 175.778 174.990 0.041 0.000 2.249 306 C CA -1.119 57.927 59.018 0.047 0.000 1.843 306 C CB 1.209 28.980 27.740 0.050 0.000 1.954 306 C HN 0.662 nan 8.230 nan 0.000 0.458 307 N N -0.477 118.249 118.700 0.043 0.000 2.319 307 N HA 0.425 5.165 4.740 -0.000 0.000 0.305 307 N C 0.718 176.249 175.510 0.034 0.000 1.103 307 N CA 0.253 53.324 53.050 0.035 0.000 0.815 307 N CB 2.225 40.734 38.487 0.037 0.000 1.288 307 N HN 0.881 nan 8.380 nan 0.000 0.493 308 A N 2.422 125.256 122.820 0.023 0.000 1.908 308 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 308 A C 1.723 179.330 177.584 0.038 0.000 1.181 308 A CA 1.529 53.580 52.037 0.023 0.000 0.627 308 A CB -0.508 18.494 19.000 0.004 0.000 0.818 308 A HN 0.885 nan 8.150 nan 0.000 0.445 309 E N -0.558 119.651 120.200 0.015 0.000 2.274 309 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 309 E C 0.953 177.573 176.600 0.033 0.000 0.996 309 E CA 0.851 57.252 56.400 0.002 0.000 0.840 309 E CB -0.091 29.579 29.700 -0.049 0.000 0.772 309 E HN 0.530 nan 8.360 nan 0.000 0.491 310 D N 0.033 120.457 120.400 0.039 0.000 2.144 310 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 310 D C 2.009 178.335 176.300 0.042 0.000 0.978 310 D CA 0.854 54.878 54.000 0.040 0.000 0.833 310 D CB 0.097 40.928 40.800 0.052 0.000 0.961 310 D HN 0.108 nan 8.370 nan 0.000 0.470 311 V N 0.566 120.523 119.914 0.071 0.000 2.358 311 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 311 V C 2.223 178.384 176.094 0.111 0.000 1.047 311 V CA 1.306 63.668 62.300 0.104 0.000 1.035 311 V CB -0.761 31.131 31.823 0.115 0.000 0.658 311 V HN 0.196 nan 8.190 nan 0.000 0.452 312 Y N 1.819 122.097 120.300 -0.038 0.000 2.145 312 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 312 Y C 2.575 178.384 175.900 -0.151 0.000 1.145 312 Y CA 2.082 60.137 58.100 -0.074 0.000 1.148 312 Y CB -0.117 38.281 38.460 -0.103 0.000 0.981 312 Y HN 0.288 nan 8.280 nan 0.000 0.507 313 N N 0.238 118.911 118.700 -0.045 0.000 2.270 313 N HA -0.150 4.590 4.740 -0.000 0.000 0.181 313 N C 1.949 177.320 175.510 -0.232 0.000 1.016 313 N CA 1.066 53.877 53.050 -0.398 0.000 0.870 313 N CB -0.411 37.488 38.487 -0.980 0.000 0.979 313 N HN 0.412 nan 8.380 nan 0.000 0.431 314 L N 0.927 122.093 121.223 -0.095 0.000 2.141 314 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 314 L C 2.119 178.946 176.870 -0.071 0.000 1.094 314 L CA 0.763 55.579 54.840 -0.041 0.000 0.763 314 L CB -0.275 41.773 42.059 -0.019 0.000 0.908 314 L HN 0.098 nan 8.230 nan 0.000 0.437 315 A N -0.244 122.528 122.820 -0.081 0.000 1.929 315 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 315 A C 2.146 179.647 177.584 -0.139 0.000 1.176 315 A CA 0.954 52.934 52.037 -0.095 0.000 0.628 315 A CB -0.432 18.582 19.000 0.023 0.000 0.816 315 A HN 0.400 nan 8.150 nan 0.000 0.444 316 L N -0.734 120.379 121.223 -0.183 0.000 2.017 316 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 316 L C 2.497 179.314 176.870 -0.089 0.000 1.073 316 L CA 1.345 56.094 54.840 -0.151 0.000 0.745 316 L CB -0.490 41.480 42.059 -0.148 0.000 0.894 316 L HN 0.368 nan 8.230 nan 0.000 0.432 317 I N -0.607 119.935 120.570 -0.046 0.000 2.179 317 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 317 I C 2.493 178.576 176.117 -0.056 0.000 1.088 317 I CA 1.571 62.860 61.300 -0.019 0.000 1.357 317 I CB -0.360 37.706 38.000 0.109 0.000 1.051 317 I HN 0.247 nan 8.210 nan 0.000 0.409 318 T N 0.680 115.192 114.554 -0.069 0.000 2.788 318 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 318 T C 2.000 176.642 174.700 -0.096 0.000 1.044 318 T CA 1.398 63.443 62.100 -0.091 0.000 1.139 318 T CB -0.354 68.432 68.868 -0.137 0.000 0.867 318 T HN 0.475 nan 8.240 nan 0.000 0.454 319 A N 1.439 124.198 122.820 -0.100 0.000 1.898 319 A HA 0.216 4.535 4.320 -0.000 0.000 0.216 319 A C 2.670 180.206 177.584 -0.080 0.000 1.181 319 A CA 1.698 53.681 52.037 -0.090 0.000 0.620 319 A CB -1.093 17.854 19.000 -0.089 0.000 0.819 319 A HN 0.503 nan 8.150 nan 0.000 0.442 320 A N -0.552 122.214 122.820 -0.090 0.000 1.902 320 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 320 A C 2.098 179.633 177.584 -0.081 0.000 1.181 320 A CA 1.659 53.638 52.037 -0.098 0.000 0.623 320 A CB -0.621 18.289 19.000 -0.149 0.000 0.818 320 A HN 0.649 nan 8.150 nan 0.000 0.443 321 Q N -0.806 118.950 119.800 -0.072 0.000 2.226 321 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 321 Q C 2.339 178.312 176.000 -0.044 0.000 0.975 321 Q CA 1.205 56.978 55.803 -0.048 0.000 0.866 321 Q CB -0.334 28.383 28.738 -0.037 0.000 0.915 321 Q HN 0.720 nan 8.270 nan 0.000 0.440 322 A N 0.776 123.564 122.820 -0.053 0.000 1.898 322 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 322 A C 1.306 178.866 177.584 -0.041 0.000 1.183 322 A CA 0.284 52.292 52.037 -0.048 0.000 0.622 322 A CB -0.454 18.513 19.000 -0.057 0.000 0.824 322 A HN 0.191 nan 8.150 nan 0.000 0.444 323 L N 0.000 121.196 121.223 -0.044 0.000 2.949 323 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 323 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 323 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502